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 1t8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SXXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXAN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.150 174.090 0.100 0.000 1.270 1 c CA 0.000 56.396 56.329 0.111 0.000 1.963 1 c CB 0.000 42.548 42.510 0.063 0.000 2.134 2 G N 0.126 108.976 108.800 0.084 0.000 2.175 2 G HA2 -0.097 3.865 3.960 0.004 0.000 0.265 2 G HA3 -0.097 3.865 3.960 0.004 0.000 0.265 2 G C -0.151 174.986 174.900 0.396 0.000 0.979 2 G CA 0.563 45.738 45.100 0.125 0.000 0.663 2 G HN 1.995 nan 8.290 nan 0.000 0.533 3 V N 1.699 121.829 119.914 0.360 0.000 2.340 3 V HA 0.386 4.509 4.120 0.004 0.000 0.277 3 V C -1.840 174.400 176.094 0.244 0.000 1.017 3 V CA -1.488 60.985 62.300 0.289 0.000 0.820 3 V CB 1.694 33.606 31.823 0.149 0.000 1.028 3 V HN 0.145 nan 8.190 nan 0.000 0.436 4 P HA 0.242 nan 4.420 nan 0.000 0.271 4 P C 0.821 178.100 177.300 -0.035 0.000 1.216 4 P CA -0.082 63.015 63.100 -0.004 0.000 0.771 4 P CB 1.254 32.830 31.700 -0.207 0.000 0.864 5 A N 3.850 126.632 122.820 -0.064 0.000 1.969 5 A HA -0.033 4.290 4.320 0.004 0.000 0.218 5 A C 0.932 178.462 177.584 -0.090 0.000 1.169 5 A CA 1.048 53.052 52.037 -0.055 0.000 0.635 5 A CB -0.650 18.319 19.000 -0.052 0.000 0.810 5 A HN 0.560 nan 8.150 nan 0.000 0.445 6 I N 1.054 121.534 120.570 -0.150 0.000 2.354 6 I HA 0.158 4.331 4.170 0.004 0.000 0.286 6 I C -0.608 175.364 176.117 -0.241 0.000 1.007 6 I CA -0.701 60.488 61.300 -0.184 0.000 1.167 6 I CB 1.365 39.232 38.000 -0.221 0.000 1.320 6 I HN 0.151 nan 8.210 nan 0.000 0.458 7 Q N 7.685 127.377 119.800 -0.181 0.000 2.337 7 Q HA 0.225 4.567 4.340 0.004 0.000 0.270 7 Q C -2.124 173.707 176.000 -0.282 0.000 1.002 7 Q CA -1.275 54.416 55.803 -0.186 0.000 0.888 7 Q CB 0.621 29.307 28.738 -0.087 0.000 1.222 7 Q HN 0.369 nan 8.270 nan 0.000 0.400 8 P HA 0.199 nan 4.420 nan 0.000 0.276 8 P C -0.731 176.459 177.300 -0.183 0.000 1.244 8 P CA -0.413 62.399 63.100 -0.480 0.000 0.801 8 P CB 0.956 32.063 31.700 -0.989 0.000 1.006 9 V N 3.074 122.921 119.914 -0.110 0.000 2.350 9 V HA 0.271 4.393 4.120 0.004 0.000 0.285 9 V C 0.549 176.668 176.094 0.040 0.000 1.014 9 V CA -0.505 61.781 62.300 -0.024 0.000 0.831 9 V CB 0.863 32.666 31.823 -0.033 0.000 1.000 9 V HN 0.387 nan 8.190 nan 0.000 0.433 10 L N 3.462 124.734 121.223 0.080 0.000 2.375 10 L HA 0.702 5.045 4.340 0.004 0.000 0.268 10 L C 0.726 177.641 176.870 0.075 0.000 1.058 10 L CA -0.100 54.806 54.840 0.111 0.000 0.803 10 L CB 1.588 43.748 42.059 0.169 0.000 1.212 10 L HN 0.821 nan 8.230 nan 0.000 0.451 17 V N 5.667 125.589 119.914 0.012 0.000 2.498 17 V HA 0.286 4.408 4.120 0.004 0.000 0.279 17 V C 0.883 176.981 176.094 0.007 0.000 1.048 17 V CA 0.019 62.331 62.300 0.019 0.000 0.967 17 V CB 1.184 33.028 31.823 0.035 0.000 0.988 17 V HN 0.975 nan 8.190 nan 0.000 0.473 18 N N 2.791 121.495 118.700 0.007 0.000 2.741 18 N HA -0.147 4.595 4.740 0.004 0.000 0.250 18 N C 0.308 175.816 175.510 -0.004 0.000 1.115 18 N CA 1.068 54.120 53.050 0.003 0.000 0.724 18 N CB -0.890 37.599 38.487 0.004 0.000 1.090 18 N HN 0.997 nan 8.380 nan 0.000 0.558 19 G N -0.656 108.136 108.800 -0.013 0.000 2.641 19 G HA2 0.600 4.562 3.960 0.004 0.000 0.239 19 G HA3 0.600 4.562 3.960 0.004 0.000 0.239 19 G C -0.475 174.416 174.900 -0.014 0.000 1.402 19 G CA 0.117 45.204 45.100 -0.022 0.000 1.046 19 G HN 0.428 nan 8.290 nan 0.000 0.565 20 E N -0.480 119.711 120.200 -0.015 0.000 2.408 20 E HA 0.301 4.653 4.350 0.004 0.000 0.275 20 E C -1.134 175.471 176.600 0.008 0.000 0.935 20 E CA -0.800 55.602 56.400 0.003 0.000 0.775 20 E CB 1.714 31.425 29.700 0.018 0.000 1.277 20 E HN 0.489 nan 8.360 nan 0.000 0.455 21 E N 0.760 120.976 120.200 0.027 0.000 2.384 21 E HA 0.346 4.698 4.350 0.004 0.000 0.266 21 E C -0.601 176.063 176.600 0.107 0.000 1.012 21 E CA -0.149 56.288 56.400 0.063 0.000 0.901 21 E CB 0.707 30.465 29.700 0.096 0.000 0.967 21 E HN 0.559 nan 8.360 nan 0.000 0.435 22 A N 3.607 126.527 122.820 0.167 0.000 2.286 22 A HA 0.314 4.636 4.320 0.004 0.000 0.286 22 A C -0.410 177.226 177.584 0.088 0.000 1.097 22 A CA -0.691 51.452 52.037 0.177 0.000 0.821 22 A CB 0.997 20.165 19.000 0.280 0.000 1.076 22 A HN 0.504 nan 8.150 nan 0.000 0.490 23 V N 2.858 122.717 119.914 -0.093 0.000 2.521 23 V HA 0.140 4.262 4.120 0.004 0.000 0.286 23 V C -2.035 173.816 176.094 -0.404 0.000 1.034 23 V CA -0.833 61.320 62.300 -0.245 0.000 1.045 23 V CB 0.633 32.304 31.823 -0.254 0.000 0.974 23 V HN 0.733 nan 8.190 nan 0.000 0.480 24 P HA 0.092 nan 4.420 nan 0.000 0.258 24 P C 0.939 177.976 177.300 -0.438 0.000 1.172 24 P CA 1.570 64.096 63.100 -0.957 0.000 0.762 24 P CB 0.241 31.285 31.700 -1.094 0.000 0.764 25 G N 3.053 111.695 108.800 -0.264 0.000 2.162 25 G HA2 -0.318 3.644 3.960 0.004 0.000 0.260 25 G HA3 -0.318 3.644 3.960 0.004 0.000 0.260 25 G C 1.059 175.753 174.900 -0.343 0.000 0.976 25 G CA 0.560 45.528 45.100 -0.222 0.000 0.655 25 G HN 0.596 nan 8.290 nan 0.000 0.533 26 S N -1.798 113.620 115.700 -0.471 0.000 2.607 26 S HA 0.195 4.668 4.470 0.004 0.000 0.224 26 S C 0.613 174.505 174.600 -1.179 0.000 0.969 26 S CA 0.608 58.349 58.200 -0.764 0.000 0.927 26 S CB -0.259 62.435 63.200 -0.843 0.000 0.772 26 S HN 0.656 nan 8.310 nan 0.000 0.533 27 W N 2.036 122.976 121.300 -0.600 0.000 1.890 27 W HA 0.410 5.073 4.660 0.004 0.000 0.293 27 W C -2.112 173.793 176.519 -1.023 0.000 0.895 27 W CA -2.074 54.646 57.345 -1.042 0.000 1.968 27 W CB 1.081 30.083 29.460 -0.764 0.000 2.198 27 W HN 0.057 nan 8.180 nan 0.000 0.401 28 P HA -0.215 nan 4.420 nan 0.000 0.222 28 P C 0.817 177.969 177.300 -0.247 0.000 1.142 28 P CA 1.747 64.598 63.100 -0.414 0.000 0.788 28 P CB 0.050 31.560 31.700 -0.317 0.000 0.767 29 W N -0.296 121.014 121.300 0.016 0.000 2.942 29 W HA 0.341 5.003 4.660 0.004 0.000 0.263 29 W C 0.779 177.338 176.519 0.066 0.000 1.296 29 W CA -0.486 56.870 57.345 0.019 0.000 1.504 29 W CB -1.517 27.966 29.460 0.037 0.000 1.096 29 W HN -0.147 nan 8.180 nan 0.000 0.639 30 Q N 3.032 122.822 119.800 -0.017 0.000 2.271 30 Q HA 0.293 4.635 4.340 0.004 0.000 0.273 30 Q C -0.188 175.935 176.000 0.205 0.000 1.051 30 Q CA -0.026 55.839 55.803 0.102 0.000 0.901 30 Q CB 0.856 29.552 28.738 -0.070 0.000 1.174 30 Q HN 0.253 nan 8.270 nan 0.000 0.385 31 V N 0.891 120.955 119.914 0.250 0.000 3.046 31 V HA 0.824 4.947 4.120 0.004 0.000 0.316 31 V C -0.561 175.699 176.094 0.276 0.000 1.104 31 V CA -0.826 61.615 62.300 0.235 0.000 1.006 31 V CB 2.003 33.914 31.823 0.148 0.000 1.058 31 V HN 0.701 nan 8.190 nan 0.000 0.440 32 S N 2.087 117.861 115.700 0.124 0.000 2.449 32 S HA 0.697 5.169 4.470 0.004 0.000 0.310 32 S C -0.720 173.792 174.600 -0.146 0.000 1.096 32 S CA -0.711 57.501 58.200 0.019 0.000 1.095 32 S CB 0.502 63.549 63.200 -0.255 0.000 1.007 32 S HN 0.748 nan 8.310 nan 0.000 0.474 33 L N 5.076 126.067 121.223 -0.386 0.000 2.264 33 L HA 0.509 4.851 4.340 0.004 0.000 0.289 33 L C 0.148 176.602 176.870 -0.694 0.000 1.044 33 L CA -0.398 54.106 54.840 -0.559 0.000 0.807 33 L CB 1.149 42.698 42.059 -0.849 0.000 1.192 33 L HN 0.668 nan 8.230 nan 0.000 0.425 34 Q N 1.350 121.051 119.800 -0.165 0.000 2.433 34 Q HA 0.338 4.680 4.340 0.004 0.000 0.279 34 Q C -1.165 175.060 176.000 0.374 0.000 1.105 34 Q CA -1.076 54.800 55.803 0.121 0.000 0.815 34 Q CB 2.689 31.445 28.738 0.030 0.000 1.403 34 Q HN 0.625 nan 8.270 nan 0.000 0.435 35 D N -0.172 120.460 120.400 0.386 0.000 2.447 35 D HA 0.005 4.648 4.640 0.004 0.000 0.265 35 D C 0.675 177.057 176.300 0.137 0.000 1.250 35 D CA -0.476 53.657 54.000 0.221 0.000 1.046 35 D CB 0.547 41.423 40.800 0.127 0.000 1.095 35 D HN 0.603 nan 8.370 nan 0.000 0.555 36 K N -1.582 118.864 120.400 0.077 0.000 2.360 36 K HA -0.173 4.149 4.320 0.004 0.000 0.201 36 K C 1.349 177.980 176.600 0.051 0.000 1.046 36 K CA 1.691 58.008 56.287 0.051 0.000 0.940 36 K CB -0.735 31.779 32.500 0.024 0.000 0.748 36 K HN 0.531 nan 8.250 nan 0.000 0.465 37 T N -3.781 110.815 114.554 0.070 0.000 3.081 37 T HA 0.276 4.628 4.350 0.004 0.000 0.250 37 T C 1.347 176.100 174.700 0.088 0.000 1.100 37 T CA 0.284 62.425 62.100 0.068 0.000 1.038 37 T CB 0.366 69.273 68.868 0.064 0.000 0.962 37 T HN 0.484 nan 8.240 nan 0.000 0.516 38 G N 0.877 109.742 108.800 0.109 0.000 2.163 38 G HA2 -0.172 3.790 3.960 0.004 0.000 0.213 38 G HA3 -0.172 3.790 3.960 0.004 0.000 0.213 38 G C -0.238 174.733 174.900 0.118 0.000 0.991 38 G CA -0.237 44.911 45.100 0.080 0.000 0.653 38 G HN 0.601 nan 8.290 nan 0.000 0.518 39 F N 2.845 122.829 119.950 0.057 0.000 2.444 39 F HA 0.591 5.120 4.527 0.002 0.000 0.360 39 F C 0.884 176.778 175.800 0.156 0.000 1.106 39 F CA -0.944 57.109 58.000 0.089 0.000 1.170 39 F CB 0.361 39.411 39.000 0.083 0.000 1.113 39 F HN 0.298 nan 8.300 nan 0.000 0.521 40 H N 7.032 125.778 119.070 -0.540 0.000 2.899 40 H HA 0.164 4.722 4.556 0.004 0.000 0.303 40 H C 0.127 175.248 175.328 -0.344 0.000 1.042 40 H CA 0.206 55.999 56.048 -0.425 0.000 1.479 40 H CB 0.297 29.773 29.762 -0.476 0.000 1.493 40 H HN 0.614 nan 8.280 nan 0.000 0.534 41 F N 1.282 120.919 119.950 -0.522 0.000 2.752 41 F HA 0.437 4.966 4.527 0.003 0.000 0.310 41 F C -0.313 175.305 175.800 -0.303 0.000 1.097 41 F CA -0.745 57.118 58.000 -0.229 0.000 1.238 41 F CB -0.061 38.961 39.000 0.037 0.000 1.061 41 F HN 0.422 nan 8.300 nan 0.000 0.591 42 c N 0.255 118.207 118.600 -1.080 0.000 3.306 42 c HA 0.745 5.317 4.570 0.004 0.000 0.335 42 c C 0.515 174.287 174.090 -0.529 0.000 1.382 42 c CA -0.594 55.369 56.329 -0.610 0.000 1.254 42 c CB 1.194 43.436 42.510 -0.448 0.000 1.555 42 c HN 0.685 nan 8.230 nan 0.000 0.463 43 G N -0.194 108.532 108.800 -0.123 0.000 2.601 43 G HA2 0.840 4.803 3.960 0.004 0.000 0.317 43 G HA3 0.840 4.803 3.960 0.004 0.000 0.317 43 G C -0.368 174.536 174.900 0.008 0.000 1.246 43 G CA 0.164 45.303 45.100 0.065 0.000 1.012 43 G HN 1.435 nan 8.290 nan 0.000 0.494 44 G N -1.751 107.101 108.800 0.086 0.000 2.608 44 G HA2 0.537 4.499 3.960 0.004 0.000 0.291 44 G HA3 0.537 4.499 3.960 0.004 0.000 0.291 44 G C -1.434 173.561 174.900 0.159 0.000 1.425 44 G CA -0.299 44.855 45.100 0.091 0.000 0.787 44 G HN 0.863 nan 8.290 nan 0.000 0.484 45 S N -0.433 115.371 115.700 0.173 0.000 2.594 45 S HA 0.517 4.989 4.470 0.004 0.000 0.296 45 S C -0.348 174.390 174.600 0.230 0.000 1.124 45 S CA -0.489 57.854 58.200 0.238 0.000 1.011 45 S CB 1.420 64.726 63.200 0.177 0.000 1.016 45 S HN 0.552 nan 8.310 nan 0.000 0.485 46 L N 3.916 125.312 121.223 0.288 0.000 2.410 46 L HA 0.356 4.698 4.340 0.004 0.000 0.273 46 L C 1.230 178.259 176.870 0.265 0.000 1.152 46 L CA -0.027 54.988 54.840 0.293 0.000 0.855 46 L CB 0.393 42.645 42.059 0.322 0.000 1.129 46 L HN 0.777 nan 8.230 nan 0.000 0.463 47 I N -0.463 120.260 120.570 0.255 0.000 4.057 47 I HA 0.321 4.494 4.170 0.004 0.000 0.334 47 I C 0.013 176.270 176.117 0.233 0.000 1.308 47 I CA -0.209 61.200 61.300 0.181 0.000 1.125 47 I CB 0.177 38.241 38.000 0.105 0.000 1.034 47 I HN 0.758 nan 8.210 nan 0.000 0.401 48 N N -0.306 118.605 118.700 0.351 0.000 3.413 48 N HA 0.064 4.807 4.740 0.004 0.000 0.273 48 N C -0.336 175.348 175.510 0.291 0.000 1.458 48 N CA -0.608 52.642 53.050 0.332 0.000 0.860 48 N CB 0.504 39.096 38.487 0.175 0.000 1.556 48 N HN -0.111 nan 8.380 nan 0.000 0.475 49 E N -0.778 119.323 120.200 -0.164 0.000 2.338 49 E HA 0.076 4.428 4.350 0.004 0.000 0.197 49 E C 0.197 176.777 176.600 -0.033 0.000 1.007 49 E CA 0.939 57.145 56.400 -0.323 0.000 0.849 49 E CB -0.202 29.135 29.700 -0.605 0.000 0.774 49 E HN 0.449 nan 8.360 nan 0.000 0.506 50 N N -1.193 117.547 118.700 0.066 0.000 2.171 50 N HA 0.068 4.810 4.740 0.004 0.000 0.212 50 N C -0.835 174.558 175.510 -0.196 0.000 1.184 50 N CA 0.115 53.138 53.050 -0.045 0.000 0.888 50 N CB 0.627 39.079 38.487 -0.059 0.000 1.038 50 N HN 0.065 nan 8.380 nan 0.000 0.517 51 W N 0.666 121.995 121.300 0.048 0.000 2.915 51 W HA 0.564 5.226 4.660 0.004 0.000 0.337 51 W C -0.582 175.993 176.519 0.093 0.000 1.102 51 W CA -0.553 56.823 57.345 0.053 0.000 1.224 51 W CB 1.297 30.756 29.460 -0.001 0.000 1.416 51 W HN -0.434 nan 8.180 nan 0.000 0.503 52 V N 3.243 123.351 119.914 0.324 0.000 2.656 52 V HA 0.566 4.689 4.120 0.004 0.000 0.307 52 V C -0.921 175.324 176.094 0.251 0.000 1.051 52 V CA -1.190 61.258 62.300 0.246 0.000 0.893 52 V CB 1.856 33.781 31.823 0.171 0.000 0.999 52 V HN 0.338 nan 8.190 nan 0.000 0.426 53 V N 4.397 124.434 119.914 0.204 0.000 2.483 53 V HA 0.850 4.972 4.120 0.004 0.000 0.295 53 V C -0.036 176.141 176.094 0.139 0.000 1.035 53 V CA 0.524 62.937 62.300 0.190 0.000 0.896 53 V CB 1.923 33.842 31.823 0.160 0.000 0.986 53 V HN 1.106 nan 8.190 nan 0.000 0.447 54 T N 4.345 118.972 114.554 0.122 0.000 2.618 54 T HA 0.773 5.125 4.350 0.004 0.000 0.293 54 T C -0.635 174.070 174.700 0.009 0.000 1.093 54 T CA 0.120 62.251 62.100 0.051 0.000 1.061 54 T CB 1.562 70.441 68.868 0.019 0.000 1.498 54 T HN 1.238 nan 8.240 nan 0.000 0.494 55 A N 0.304 123.071 122.820 -0.088 0.000 2.304 55 A HA 0.752 5.075 4.320 0.004 0.000 0.301 55 A C 1.400 178.824 177.584 -0.267 0.000 1.132 55 A CA 0.222 52.153 52.037 -0.177 0.000 0.819 55 A CB 0.423 19.233 19.000 -0.317 0.000 1.094 55 A HN 1.158 nan 8.150 nan 0.000 0.492 56 A N 0.842 123.457 122.820 -0.341 0.000 1.930 56 A HA -0.115 4.207 4.320 0.004 0.000 0.217 56 A C 1.748 179.025 177.584 -0.512 0.000 1.175 56 A CA 1.655 53.386 52.037 -0.511 0.000 0.627 56 A CB -0.977 17.445 19.000 -0.963 0.000 0.815 56 A HN 1.073 nan 8.150 nan 0.000 0.443 57 H N -1.818 117.004 119.070 -0.415 0.000 2.545 57 H HA -0.051 4.507 4.556 0.004 0.000 0.282 57 H C 1.658 176.978 175.328 -0.014 0.000 1.020 57 H CA 1.242 57.201 56.048 -0.147 0.000 1.243 57 H CB -0.777 28.994 29.762 0.015 0.000 1.377 57 H HN 0.405 nan 8.280 nan 0.000 0.581 58 c N 1.086 119.475 118.600 -0.351 0.000 2.437 58 c HA 0.121 4.693 4.570 0.004 0.000 0.283 58 c C 2.027 176.172 174.090 0.091 0.000 1.424 58 c CA 0.894 57.189 56.329 -0.056 0.000 1.782 58 c CB -1.217 41.265 42.510 -0.046 0.000 1.833 58 c HN 0.915 nan 8.230 nan 0.000 0.532 59 G N 1.089 109.892 108.800 0.005 0.000 2.305 59 G HA2 -0.225 3.738 3.960 0.004 0.000 0.287 59 G HA3 -0.225 3.738 3.960 0.004 0.000 0.287 59 G C 0.090 174.997 174.900 0.012 0.000 1.036 59 G CA 0.366 45.465 45.100 -0.001 0.000 0.887 59 G HN 0.439 nan 8.290 nan 0.000 0.505 60 V N 0.687 120.664 119.914 0.105 0.000 2.763 60 V HA 0.507 4.630 4.120 0.004 0.000 0.306 60 V C 1.211 177.342 176.094 0.062 0.000 1.059 60 V CA 0.869 63.266 62.300 0.161 0.000 1.138 60 V CB 1.021 32.965 31.823 0.202 0.000 0.940 60 V HN 0.987 nan 8.190 nan 0.000 0.489 61 T N -0.622 113.959 114.554 0.046 0.000 2.888 61 T HA 0.336 4.689 4.350 0.004 0.000 0.288 61 T C 0.887 175.599 174.700 0.021 0.000 1.063 61 T CA 0.074 62.180 62.100 0.009 0.000 1.010 61 T CB 1.590 70.443 68.868 -0.025 0.000 1.214 61 T HN 0.762 nan 8.240 nan 0.000 0.533 62 T N -1.362 113.190 114.554 -0.002 0.000 3.163 62 T HA 0.038 4.390 4.350 0.004 0.000 0.260 62 T C 1.609 176.311 174.700 0.004 0.000 1.156 62 T CA 0.721 62.819 62.100 -0.003 0.000 1.072 62 T CB -0.612 68.242 68.868 -0.023 0.000 0.937 62 T HN 0.454 nan 8.240 nan 0.000 0.528 63 S N 1.004 116.708 115.700 0.005 0.000 2.501 63 S HA 0.103 4.576 4.470 0.004 0.000 0.220 63 S C 0.600 175.219 174.600 0.033 0.000 0.997 63 S CA -0.144 58.060 58.200 0.007 0.000 0.919 63 S CB -0.026 63.167 63.200 -0.011 0.000 0.778 63 S HN 0.594 nan 8.310 nan 0.000 0.523 64 D N 1.421 121.859 120.400 0.063 0.000 2.383 64 D HA 0.413 5.055 4.640 0.004 0.000 0.248 64 D C 0.143 176.505 176.300 0.103 0.000 1.170 64 D CA -0.103 53.977 54.000 0.134 0.000 0.977 64 D CB 1.360 42.321 40.800 0.270 0.000 1.120 64 D HN 0.155 nan 8.370 nan 0.000 0.481 65 V N -2.572 117.407 119.914 0.108 0.000 2.962 65 V HA 0.611 4.734 4.120 0.004 0.000 0.313 65 V C -0.490 175.622 176.094 0.029 0.000 1.099 65 V CA -0.913 61.420 62.300 0.055 0.000 0.971 65 V CB 1.832 33.679 31.823 0.040 0.000 1.028 65 V HN 0.199 nan 8.190 nan 0.000 0.430 66 V N 3.294 123.220 119.914 0.020 0.000 2.370 66 V HA 0.473 4.595 4.120 0.004 0.000 0.279 66 V C -0.081 176.022 176.094 0.015 0.000 1.029 66 V CA -0.363 61.946 62.300 0.014 0.000 0.870 66 V CB 1.529 33.375 31.823 0.038 0.000 0.984 66 V HN 0.764 nan 8.190 nan 0.000 0.451 67 V N 5.229 125.141 119.914 -0.003 0.000 2.328 67 V HA 0.726 4.849 4.120 0.004 0.000 0.278 67 V C 0.459 176.572 176.094 0.033 0.000 1.021 67 V CA -0.346 61.950 62.300 -0.007 0.000 0.838 67 V CB 1.272 33.054 31.823 -0.068 0.000 0.999 67 V HN 0.964 nan 8.190 nan 0.000 0.447 68 A N 3.422 126.278 122.820 0.060 0.000 2.311 68 A HA 0.799 5.121 4.320 0.004 0.000 0.334 68 A C 1.137 178.770 177.584 0.082 0.000 1.139 68 A CA 0.050 52.142 52.037 0.091 0.000 0.830 68 A CB 1.072 20.138 19.000 0.111 0.000 1.234 68 A HN 1.972 nan 8.150 nan 0.000 0.483 69 G N -0.170 108.684 108.800 0.090 0.000 2.160 69 G HA2 -0.216 3.746 3.960 0.004 0.000 0.251 69 G HA3 -0.216 3.746 3.960 0.004 0.000 0.251 69 G C 0.084 175.053 174.900 0.116 0.000 1.008 69 G CA 0.757 45.903 45.100 0.076 0.000 0.724 69 G HN 1.076 nan 8.290 nan 0.000 0.514 70 E N -1.370 118.933 120.200 0.172 0.000 2.283 70 E HA 0.720 5.072 4.350 0.004 0.000 0.271 70 E C 0.597 177.468 176.600 0.451 0.000 1.031 70 E CA -0.924 55.599 56.400 0.204 0.000 0.868 70 E CB 0.594 30.305 29.700 0.019 0.000 1.094 70 E HN 0.266 nan 8.360 nan 0.000 0.401 71 F N 1.994 122.089 119.950 0.242 0.000 2.212 71 F HA 0.273 4.803 4.527 0.005 0.000 0.262 71 F C -0.248 175.753 175.800 0.335 0.000 0.906 71 F CA -0.155 58.019 58.000 0.290 0.000 1.127 71 F CB 0.617 39.683 39.000 0.111 0.000 1.178 71 F HN 0.410 nan 8.300 nan 0.000 0.779 72 D N 1.570 121.945 120.400 -0.042 0.000 2.454 72 D HA 0.189 4.832 4.640 0.004 0.000 0.225 72 D C 0.355 176.582 176.300 -0.122 0.000 1.081 72 D CA 0.023 53.914 54.000 -0.183 0.000 0.864 72 D CB 1.423 42.198 40.800 -0.040 0.000 1.040 72 D HN 0.437 nan 8.370 nan 0.000 0.517 73 Q N 1.758 121.422 119.800 -0.227 0.000 2.436 73 Q HA 0.018 4.361 4.340 0.004 0.000 0.209 73 Q C 1.489 177.384 176.000 -0.175 0.000 0.965 73 Q CA 0.564 56.190 55.803 -0.296 0.000 0.910 73 Q CB 0.452 28.878 28.738 -0.521 0.000 0.980 73 Q HN 0.486 nan 8.270 nan 0.000 0.491 74 G N 0.271 108.997 108.800 -0.123 0.000 3.042 74 G HA2 -0.012 3.950 3.960 0.004 0.000 0.212 74 G HA3 -0.012 3.950 3.960 0.004 0.000 0.212 74 G C 0.173 175.047 174.900 -0.043 0.000 1.166 74 G CA -0.189 44.866 45.100 -0.076 0.000 0.767 74 G HN 0.110 nan 8.290 nan 0.000 0.546 75 S N 0.515 116.193 115.700 -0.037 0.000 2.422 75 S HA 0.377 4.850 4.470 0.004 0.000 0.308 75 S C 1.651 176.245 174.600 -0.010 0.000 1.097 75 S CA 0.124 58.321 58.200 -0.006 0.000 1.099 75 S CB 1.121 64.337 63.200 0.026 0.000 0.976 75 S HN 0.290 nan 8.310 nan 0.000 0.471 76 S N 3.559 119.254 115.700 -0.007 0.000 2.461 76 S HA -0.077 4.395 4.470 0.004 0.000 0.228 76 S C 1.791 176.391 174.600 0.001 0.000 1.005 76 S CA 0.875 59.071 58.200 -0.007 0.000 0.942 76 S CB -0.421 62.776 63.200 -0.005 0.000 0.776 76 S HN 0.823 nan 8.310 nan 0.000 0.514 77 S N 0.900 116.605 115.700 0.008 0.000 2.458 77 S HA 0.103 4.575 4.470 0.004 0.000 0.223 77 S C 0.641 175.252 174.600 0.018 0.000 1.019 77 S CA -0.209 57.999 58.200 0.012 0.000 0.937 77 S CB -0.681 62.528 63.200 0.014 0.000 0.788 77 S HN 0.629 nan 8.310 nan 0.000 0.511 78 E N 2.219 122.435 120.200 0.026 0.000 2.608 78 E HA -0.038 4.314 4.350 0.004 0.000 0.259 78 E C -0.728 175.890 176.600 0.030 0.000 0.951 78 E CA 0.321 56.745 56.400 0.040 0.000 0.945 78 E CB 0.365 30.102 29.700 0.062 0.000 0.916 78 E HN 0.368 nan 8.360 nan 0.000 0.477 79 K N 5.487 125.905 120.400 0.031 0.000 2.339 79 K HA 0.277 4.600 4.320 0.004 0.000 0.286 79 K C 0.175 176.794 176.600 0.032 0.000 1.050 79 K CA -0.031 56.271 56.287 0.026 0.000 0.956 79 K CB 0.393 32.907 32.500 0.022 0.000 0.990 79 K HN 0.422 nan 8.250 nan 0.000 0.475 80 I N -1.260 119.325 120.570 0.026 0.000 3.354 80 I HA 0.348 4.520 4.170 0.004 0.000 0.316 80 I C -1.331 174.804 176.117 0.030 0.000 1.182 80 I CA -1.319 59.999 61.300 0.030 0.000 0.942 80 I CB 2.140 40.149 38.000 0.015 0.000 1.299 80 I HN 0.380 nan 8.210 nan 0.000 0.473 81 Q N 1.760 121.582 119.800 0.036 0.000 2.339 81 Q HA 0.423 4.766 4.340 0.004 0.000 0.268 81 Q C -1.453 174.566 176.000 0.031 0.000 1.027 81 Q CA -0.688 55.138 55.803 0.040 0.000 0.759 81 Q CB 2.359 31.134 28.738 0.061 0.000 1.244 81 Q HN 0.411 nan 8.270 nan 0.000 0.464 82 K N 3.569 123.981 120.400 0.021 0.000 2.263 82 K HA 0.349 4.671 4.320 0.004 0.000 0.282 82 K C -0.719 175.893 176.600 0.019 0.000 1.089 82 K CA -0.120 56.175 56.287 0.015 0.000 0.907 82 K CB 0.600 33.105 32.500 0.009 0.000 1.148 82 K HN 0.380 nan 8.250 nan 0.000 0.470 83 L N 3.631 124.868 121.223 0.023 0.000 2.296 83 L HA 0.361 4.704 4.340 0.004 0.000 0.286 83 L C 0.187 177.065 176.870 0.013 0.000 1.023 83 L CA -0.862 53.990 54.840 0.020 0.000 0.812 83 L CB 1.200 43.277 42.059 0.030 0.000 1.223 83 L HN 0.359 nan 8.230 nan 0.000 0.421 84 K N 3.183 123.586 120.400 0.004 0.000 2.202 84 K HA 0.467 4.789 4.320 0.004 0.000 0.264 84 K C -0.599 175.994 176.600 -0.012 0.000 1.010 84 K CA -0.301 55.986 56.287 0.000 0.000 0.940 84 K CB 1.195 33.693 32.500 -0.004 0.000 0.983 84 K HN 0.440 nan 8.250 nan 0.000 0.475 85 I N 2.152 122.718 120.570 -0.008 0.000 2.321 85 I HA 0.085 4.258 4.170 0.004 0.000 0.291 85 I C 0.901 176.997 176.117 -0.036 0.000 0.998 85 I CA -0.152 61.135 61.300 -0.021 0.000 1.227 85 I CB 1.715 39.719 38.000 0.007 0.000 1.368 85 I HN 0.787 nan 8.210 nan 0.000 0.466 86 A N 6.159 128.940 122.820 -0.065 0.000 1.903 86 A HA 0.081 4.404 4.320 0.004 0.000 0.213 86 A C 0.929 178.477 177.584 -0.060 0.000 1.185 86 A CA 1.108 53.108 52.037 -0.061 0.000 0.628 86 A CB 0.208 19.161 19.000 -0.079 0.000 0.830 86 A HN 0.706 nan 8.150 nan 0.000 0.446 87 K N -1.291 119.070 120.400 -0.064 0.000 2.546 87 K HA 0.533 4.856 4.320 0.004 0.000 0.264 87 K C -2.107 174.442 176.600 -0.086 0.000 0.937 87 K CA -0.559 55.657 56.287 -0.117 0.000 0.833 87 K CB 2.238 34.639 32.500 -0.165 0.000 1.378 87 K HN -0.045 nan 8.250 nan 0.000 0.432 88 V N 3.853 123.658 119.914 -0.181 0.000 2.417 88 V HA 0.484 4.607 4.120 0.004 0.000 0.291 88 V C -1.081 174.928 176.094 -0.142 0.000 1.024 88 V CA -0.589 61.694 62.300 -0.028 0.000 0.861 88 V CB 0.970 32.795 31.823 0.005 0.000 0.985 88 V HN 0.562 nan 8.190 nan 0.000 0.436 89 F N 3.906 123.986 119.950 0.217 0.000 2.307 89 F HA 0.443 4.972 4.527 0.004 0.000 0.369 89 F C 0.441 176.477 175.800 0.392 0.000 1.076 89 F CA -0.609 57.571 58.000 0.301 0.000 1.149 89 F CB 1.055 40.256 39.000 0.336 0.000 1.410 89 F HN 0.335 nan 8.300 nan 0.000 0.481 90 K N 2.678 123.294 120.400 0.360 0.000 2.276 90 K HA 0.125 4.447 4.320 0.004 0.000 0.283 90 K C 0.276 177.011 176.600 0.226 0.000 1.044 90 K CA -0.578 55.846 56.287 0.229 0.000 0.944 90 K CB 0.570 33.129 32.500 0.099 0.000 1.012 90 K HN 0.425 nan 8.250 nan 0.000 0.472 91 N N 2.454 121.096 118.700 -0.097 0.000 2.440 91 N HA -0.092 4.650 4.740 0.004 0.000 0.265 91 N C 0.718 176.159 175.510 -0.116 0.000 1.239 91 N CA 0.421 53.180 53.050 -0.486 0.000 0.909 91 N CB 0.894 38.710 38.487 -1.118 0.000 1.066 91 N HN 0.725 nan 8.380 nan 0.000 0.474 92 S N 3.486 119.193 115.700 0.011 0.000 2.469 92 S HA -0.081 4.391 4.470 0.004 0.000 0.238 92 S C 1.111 175.718 174.600 0.012 0.000 0.998 92 S CA 0.894 59.129 58.200 0.057 0.000 0.957 92 S CB 0.006 63.267 63.200 0.103 0.000 0.764 92 S HN 0.625 nan 8.310 nan 0.000 0.514 93 K N 0.096 120.461 120.400 -0.058 0.000 2.404 93 K HA 0.145 4.467 4.320 0.004 0.000 0.194 93 K C -0.119 176.462 176.600 -0.032 0.000 1.023 93 K CA -0.351 55.903 56.287 -0.054 0.000 1.094 93 K CB -0.037 32.415 32.500 -0.081 0.000 0.841 93 K HN 0.515 nan 8.250 nan 0.000 0.523 94 Y N 2.718 122.943 120.300 -0.126 0.000 2.721 94 Y HA -0.067 4.485 4.550 0.004 0.000 0.329 94 Y C -0.006 175.860 175.900 -0.057 0.000 1.211 94 Y CA -0.478 57.567 58.100 -0.091 0.000 1.512 94 Y CB 0.097 38.513 38.460 -0.074 0.000 1.249 94 Y HN -0.044 nan 8.280 nan 0.000 0.549 95 N N 3.975 122.277 118.700 -0.664 0.000 2.485 95 N HA 0.029 4.771 4.740 0.004 0.000 0.243 95 N C 0.402 175.357 175.510 -0.925 0.000 0.987 95 N CA 0.395 53.095 53.050 -0.584 0.000 0.940 95 N CB 1.017 39.316 38.487 -0.314 0.000 1.122 95 N HN 0.783 nan 8.380 nan 0.000 0.509 96 S N 3.119 118.367 115.700 -0.753 0.000 2.547 96 S HA -0.019 4.453 4.470 0.004 0.000 0.235 96 S C 1.582 176.001 174.600 -0.301 0.000 0.980 96 S CA 0.403 58.294 58.200 -0.514 0.000 0.941 96 S CB -0.078 63.010 63.200 -0.185 0.000 0.763 96 S HN 0.589 nan 8.310 nan 0.000 0.532 97 L N 1.034 122.082 121.223 -0.292 0.000 2.349 97 L HA 0.121 4.463 4.340 0.004 0.000 0.200 97 L C 2.844 179.565 176.870 -0.250 0.000 1.064 97 L CA 1.177 55.886 54.840 -0.217 0.000 0.821 97 L CB -0.861 41.100 42.059 -0.164 0.000 1.027 97 L HN 0.493 nan 8.230 nan 0.000 0.476 98 T N -3.223 111.174 114.554 -0.260 0.000 3.037 98 T HA 0.203 4.555 4.350 0.004 0.000 0.251 98 T C 1.195 175.718 174.700 -0.295 0.000 1.079 98 T CA 0.092 62.041 62.100 -0.252 0.000 1.067 98 T CB 0.170 68.940 68.868 -0.163 0.000 0.948 98 T HN 0.250 nan 8.240 nan 0.000 0.496 99 I N -0.400 119.989 120.570 -0.302 0.000 5.582 99 I HA -0.235 3.937 4.170 0.004 0.000 0.139 99 I C 0.154 176.297 176.117 0.043 0.000 1.814 99 I CA 0.117 61.326 61.300 -0.151 0.000 2.037 99 I CB -2.572 35.260 38.000 -0.279 0.000 3.362 99 I HN 0.310 nan 8.210 nan 0.000 0.169 100 N N 2.656 121.329 118.700 -0.044 0.000 2.503 100 N HA 0.215 4.957 4.740 0.004 0.000 0.267 100 N C 0.583 176.147 175.510 0.090 0.000 1.214 100 N CA 0.590 53.667 53.050 0.045 0.000 0.959 100 N CB 0.357 38.842 38.487 -0.002 0.000 1.142 100 N HN 0.249 nan 8.380 nan 0.000 0.455 101 N N 0.622 119.383 118.700 0.101 0.000 2.756 101 N HA -0.218 4.524 4.740 0.004 0.000 0.248 101 N C -1.328 174.278 175.510 0.161 0.000 1.062 101 N CA 0.474 53.563 53.050 0.065 0.000 0.696 101 N CB -1.259 37.221 38.487 -0.011 0.000 0.946 101 N HN 0.636 nan 8.380 nan 0.000 0.548 102 D N 1.246 121.772 120.400 0.210 0.000 2.551 102 D HA 0.417 5.060 4.640 0.004 0.000 0.223 102 D C 0.027 176.318 176.300 -0.015 0.000 1.144 102 D CA 0.057 54.149 54.000 0.153 0.000 1.025 102 D CB -0.224 40.748 40.800 0.287 0.000 1.085 102 D HN 0.514 nan 8.370 nan 0.000 0.506 103 I N 0.767 121.265 120.570 -0.120 0.000 2.752 103 I HA 0.401 4.574 4.170 0.004 0.000 0.295 103 I C -1.313 174.752 176.117 -0.087 0.000 1.219 103 I CA -0.285 60.967 61.300 -0.079 0.000 1.030 103 I CB 2.224 40.206 38.000 -0.031 0.000 1.259 103 I HN -0.052 nan 8.210 nan 0.000 0.423 104 T N 6.886 121.500 114.554 0.099 0.000 2.933 104 T HA 0.542 4.894 4.350 0.004 0.000 0.305 104 T C -1.039 173.892 174.700 0.386 0.000 1.092 104 T CA -0.456 61.795 62.100 0.253 0.000 1.008 104 T CB 1.788 70.725 68.868 0.115 0.000 1.102 104 T HN 0.348 nan 8.240 nan 0.000 0.469 105 L N 3.072 124.625 121.223 0.550 0.000 2.325 105 L HA 0.656 4.998 4.340 0.004 0.000 0.278 105 L C -0.893 176.286 176.870 0.515 0.000 1.023 105 L CA -0.954 54.187 54.840 0.502 0.000 0.811 105 L CB 1.334 43.650 42.059 0.428 0.000 1.249 105 L HN 0.383 nan 8.230 nan 0.000 0.431 106 L N 3.629 125.088 121.223 0.393 0.000 2.325 106 L HA 0.487 4.829 4.340 0.004 0.000 0.281 106 L C -0.318 176.532 176.870 -0.033 0.000 1.004 106 L CA -0.549 54.418 54.840 0.211 0.000 0.823 106 L CB 1.740 43.878 42.059 0.132 0.000 1.236 106 L HN 0.493 nan 8.230 nan 0.000 0.415 107 K N 4.520 124.746 120.400 -0.290 0.000 2.234 107 K HA 0.512 4.835 4.320 0.004 0.000 0.277 107 K C -0.680 175.673 176.600 -0.411 0.000 1.038 107 K CA -0.586 55.173 56.287 -0.880 0.000 0.888 107 K CB 0.879 32.762 32.500 -1.028 0.000 1.091 107 K HN 0.545 nan 8.250 nan 0.000 0.467 108 L N 3.221 124.223 121.223 -0.369 0.000 2.426 108 L HA 0.060 4.403 4.340 0.004 0.000 0.271 108 L C 1.420 178.197 176.870 -0.155 0.000 1.169 108 L CA -0.301 54.432 54.840 -0.179 0.000 0.836 108 L CB 1.322 43.315 42.059 -0.111 0.000 1.112 108 L HN 0.793 nan 8.230 nan 0.000 0.465 109 S N 0.222 115.868 115.700 -0.090 0.000 2.368 109 S HA -0.059 4.414 4.470 0.004 0.000 0.224 109 S C 0.657 175.224 174.600 -0.055 0.000 1.029 109 S CA 0.989 59.149 58.200 -0.066 0.000 0.988 109 S CB 0.075 63.251 63.200 -0.040 0.000 0.838 109 S HN 0.752 nan 8.310 nan 0.000 0.462 110 T N 1.884 116.411 114.554 -0.045 0.000 2.824 110 T HA 0.652 5.005 4.350 0.004 0.000 0.282 110 T C -0.279 174.402 174.700 -0.032 0.000 0.993 110 T CA -0.604 61.477 62.100 -0.032 0.000 0.967 110 T CB 1.652 70.512 68.868 -0.015 0.000 0.960 110 T HN 0.296 nan 8.240 nan 0.000 0.441 111 A N 2.570 125.366 122.820 -0.039 0.000 2.520 111 A HA 0.585 4.907 4.320 0.004 0.000 0.235 111 A C 0.808 178.387 177.584 -0.009 0.000 1.065 111 A CA -0.293 51.718 52.037 -0.043 0.000 0.764 111 A CB -0.182 18.778 19.000 -0.067 0.000 1.002 111 A HN 1.082 nan 8.150 nan 0.000 0.502 112 A N 1.798 124.630 122.820 0.021 0.000 2.371 112 A HA 0.512 4.835 4.320 0.004 0.000 0.257 112 A C 0.721 178.370 177.584 0.109 0.000 1.089 112 A CA 0.337 52.442 52.037 0.114 0.000 0.794 112 A CB 0.217 19.373 19.000 0.260 0.000 1.029 112 A HN 1.395 nan 8.150 nan 0.000 0.488 113 S N 2.161 117.956 115.700 0.159 0.000 2.409 113 S HA 0.497 4.969 4.470 0.004 0.000 0.308 113 S C -0.422 174.368 174.600 0.318 0.000 1.080 113 S CA -0.571 57.723 58.200 0.156 0.000 1.081 113 S CB -0.836 62.423 63.200 0.100 0.000 1.009 113 S HN 0.363 nan 8.310 nan 0.000 0.502 114 F N 3.685 123.664 119.950 0.049 0.000 2.553 114 F HA 0.383 4.913 4.527 0.004 0.000 0.356 114 F C 1.413 177.239 175.800 0.043 0.000 1.142 114 F CA -0.361 57.673 58.000 0.056 0.000 1.322 114 F CB 0.616 39.656 39.000 0.067 0.000 1.126 114 F HN 0.734 nan 8.300 nan 0.000 0.599 115 S N 1.307 117.094 115.700 0.145 0.000 2.815 115 S HA 0.187 4.659 4.470 0.004 0.000 0.296 115 S C 0.446 175.047 174.600 0.003 0.000 1.224 115 S CA -0.595 57.648 58.200 0.072 0.000 0.938 115 S CB 1.298 64.533 63.200 0.059 0.000 1.285 115 S HN 0.538 nan 8.310 nan 0.000 0.549 116 Q N 0.456 120.250 119.800 -0.009 0.000 2.226 116 Q HA -0.063 4.279 4.340 0.004 0.000 0.204 116 Q C 1.348 177.299 176.000 -0.082 0.000 0.975 116 Q CA 2.034 57.811 55.803 -0.043 0.000 0.866 116 Q CB -0.367 28.347 28.738 -0.041 0.000 0.915 116 Q HN 0.894 nan 8.270 nan 0.000 0.440 117 T N -3.856 110.655 114.554 -0.071 0.000 3.040 117 T HA 0.342 4.694 4.350 0.004 0.000 0.266 117 T C -0.113 174.528 174.700 -0.098 0.000 1.005 117 T CA -0.394 61.650 62.100 -0.093 0.000 0.906 117 T CB 0.903 69.738 68.868 -0.056 0.000 1.082 117 T HN -0.043 nan 8.240 nan 0.000 0.531 118 V N 2.538 122.386 119.914 -0.110 0.000 2.488 118 V HA 0.749 4.872 4.120 0.004 0.000 0.293 118 V C -0.546 175.255 176.094 -0.487 0.000 1.027 118 V CA -0.439 61.763 62.300 -0.163 0.000 0.862 118 V CB 1.367 33.187 31.823 -0.006 0.000 1.008 118 V HN 0.704 nan 8.190 nan 0.000 0.428 119 S N 3.362 118.675 115.700 -0.646 0.000 2.672 119 S HA 0.947 5.419 4.470 0.004 0.000 0.271 119 S C -0.544 173.758 174.600 -0.497 0.000 1.171 119 S CA -0.318 57.204 58.200 -1.131 0.000 0.817 119 S CB 1.872 64.819 63.200 -0.421 0.000 1.150 119 S HN 1.367 nan 8.310 nan 0.000 0.478 120 A N 0.185 122.890 122.820 -0.191 0.000 2.295 120 A HA 0.832 5.155 4.320 0.004 0.000 0.318 120 A C -0.106 177.583 177.584 0.174 0.000 1.134 120 A CA -0.746 51.405 52.037 0.191 0.000 0.827 120 A CB 1.093 20.294 19.000 0.335 0.000 1.136 120 A HN 1.442 nan 8.150 nan 0.000 0.493 121 V N 0.902 120.776 119.914 -0.068 0.000 2.837 121 V HA 0.415 4.538 4.120 0.004 0.000 0.310 121 V C 0.170 176.103 176.094 -0.268 0.000 1.059 121 V CA -0.633 61.293 62.300 -0.624 0.000 1.004 121 V CB 1.095 32.243 31.823 -1.125 0.000 1.045 121 V HN 1.036 nan 8.190 nan 0.000 0.465 122 c N 5.531 123.980 118.600 -0.251 0.000 2.534 122 c HA 0.506 5.078 4.570 0.004 0.000 0.385 122 c C 0.205 174.238 174.090 -0.095 0.000 1.264 122 c CA -0.734 55.533 56.329 -0.103 0.000 2.342 122 c CB 0.059 42.538 42.510 -0.053 0.000 2.564 122 c HN 0.751 nan 8.230 nan 0.000 0.603 123 L N 4.193 125.391 121.223 -0.042 0.000 2.331 123 L HA 0.496 4.838 4.340 0.004 0.000 0.275 123 L C -1.749 175.131 176.870 0.016 0.000 1.022 123 L CA -1.240 53.585 54.840 -0.024 0.000 0.812 123 L CB 1.517 43.563 42.059 -0.021 0.000 1.257 123 L HN 0.508 nan 8.230 nan 0.000 0.435 124 P HA 0.243 nan 4.420 nan 0.000 0.279 124 P C -0.956 176.395 177.300 0.084 0.000 1.276 124 P CA -0.522 62.653 63.100 0.126 0.000 0.801 124 P CB 1.266 33.104 31.700 0.230 0.000 1.127 125 S N -0.545 115.205 115.700 0.083 0.000 2.585 125 S HA 0.378 4.851 4.470 0.004 0.000 0.277 125 S C 1.509 176.146 174.600 0.061 0.000 1.241 125 S CA -0.118 58.109 58.200 0.045 0.000 1.041 125 S CB 1.116 64.326 63.200 0.017 0.000 0.987 125 S HN 0.567 nan 8.310 nan 0.000 0.512 126 A N 2.074 124.922 122.820 0.047 0.000 2.032 126 A HA -0.121 4.201 4.320 0.004 0.000 0.221 126 A C 2.028 179.642 177.584 0.049 0.000 1.165 126 A CA 2.005 54.075 52.037 0.055 0.000 0.645 126 A CB -0.785 18.242 19.000 0.044 0.000 0.807 126 A HN 0.843 nan 8.150 nan 0.000 0.453 127 S N -0.544 115.172 115.700 0.028 0.000 2.575 127 S HA 0.068 4.541 4.470 0.004 0.000 0.215 127 S C 0.022 174.614 174.600 -0.013 0.000 0.966 127 S CA -0.280 57.926 58.200 0.009 0.000 0.911 127 S CB -0.228 62.969 63.200 -0.006 0.000 0.780 127 S HN 0.428 nan 8.310 nan 0.000 0.514 128 D N 3.004 123.400 120.400 -0.007 0.000 2.472 128 D HA 0.225 4.867 4.640 0.004 0.000 0.237 128 D C -0.642 175.584 176.300 -0.123 0.000 1.141 128 D CA 0.733 54.667 54.000 -0.111 0.000 0.875 128 D CB 0.717 41.477 40.800 -0.068 0.000 1.192 128 D HN 0.380 nan 8.370 nan 0.000 0.450 129 D N 1.309 121.529 120.400 -0.300 0.000 2.462 129 D HA 0.204 4.846 4.640 0.004 0.000 0.245 129 D C -1.269 174.835 176.300 -0.327 0.000 1.122 129 D CA -0.564 53.326 54.000 -0.183 0.000 0.864 129 D CB 0.058 40.792 40.800 -0.110 0.000 1.098 129 D HN 0.038 nan 8.370 nan 0.000 0.541 130 F N 2.853 122.797 119.950 -0.011 0.000 2.335 130 F HA 0.508 5.038 4.527 0.004 0.000 0.365 130 F C 1.096 176.890 175.800 -0.011 0.000 1.122 130 F CA -0.930 57.061 58.000 -0.015 0.000 1.151 130 F CB 0.868 39.858 39.000 -0.018 0.000 1.282 130 F HN 0.360 nan 8.300 nan 0.000 0.513 131 A N 2.552 125.420 122.820 0.079 0.000 2.555 131 A HA 0.466 4.788 4.320 0.004 0.000 0.233 131 A C 0.588 178.212 177.584 0.067 0.000 1.060 131 A CA -0.091 51.977 52.037 0.053 0.000 0.759 131 A CB -0.124 18.887 19.000 0.018 0.000 0.995 131 A HN 0.893 nan 8.150 nan 0.000 0.506 132 A N 1.035 123.885 122.820 0.049 0.000 2.498 132 A HA 0.508 4.830 4.320 0.004 0.000 0.239 132 A C 1.673 179.277 177.584 0.034 0.000 1.068 132 A CA 0.801 52.863 52.037 0.042 0.000 0.766 132 A CB -0.490 18.532 19.000 0.036 0.000 1.003 132 A HN 2.776 nan 8.150 nan 0.000 0.497 133 G N 1.143 109.960 108.800 0.029 0.000 2.234 133 G HA2 -0.216 3.746 3.960 0.004 0.000 0.235 133 G HA3 -0.216 3.746 3.960 0.004 0.000 0.235 133 G C 0.547 175.465 174.900 0.029 0.000 0.997 133 G CA 0.405 45.519 45.100 0.024 0.000 0.623 133 G HN 1.256 nan 8.290 nan 0.000 0.514 134 T N 2.745 117.324 114.554 0.041 0.000 2.908 134 T HA 0.423 4.776 4.350 0.004 0.000 0.301 134 T C 0.610 175.338 174.700 0.046 0.000 1.019 134 T CA 1.093 63.226 62.100 0.054 0.000 1.152 134 T CB 0.933 69.858 68.868 0.095 0.000 0.966 134 T HN 0.279 nan 8.240 nan 0.000 0.540 135 T N 4.426 119.012 114.554 0.053 0.000 2.737 135 T HA 0.354 4.706 4.350 0.004 0.000 0.296 135 T C 0.360 175.116 174.700 0.094 0.000 0.922 135 T CA -0.555 61.581 62.100 0.059 0.000 1.079 135 T CB -0.166 68.743 68.868 0.069 0.000 0.892 135 T HN 0.695 nan 8.240 nan 0.000 0.514 136 c N 2.862 121.499 118.600 0.061 0.000 3.017 136 c HA 0.889 5.461 4.570 0.004 0.000 0.380 136 c C -0.044 174.069 174.090 0.039 0.000 1.583 136 c CA -0.670 55.716 56.329 0.094 0.000 1.616 136 c CB 1.536 44.031 42.510 -0.025 0.000 2.145 136 c HN 0.598 nan 8.230 nan 0.000 0.466 137 V N 0.240 120.128 119.914 -0.044 0.000 2.841 137 V HA 0.712 4.835 4.120 0.004 0.000 0.310 137 V C -0.352 175.520 176.094 -0.369 0.000 1.090 137 V CA -0.148 62.011 62.300 -0.235 0.000 0.930 137 V CB 1.953 33.531 31.823 -0.408 0.000 1.014 137 V HN 0.965 nan 8.190 nan 0.000 0.425 138 T N 2.313 116.651 114.554 -0.360 0.000 2.893 138 T HA 0.826 5.178 4.350 0.004 0.000 0.291 138 T C -0.485 173.966 174.700 -0.415 0.000 1.028 138 T CA 0.035 61.940 62.100 -0.325 0.000 0.995 138 T CB 1.661 70.442 68.868 -0.145 0.000 1.051 138 T HN 1.092 nan 8.240 nan 0.000 0.470 139 T N 0.146 114.448 114.554 -0.419 0.000 2.883 139 T HA 0.937 5.289 4.350 0.004 0.000 0.296 139 T C 0.007 174.502 174.700 -0.341 0.000 1.117 139 T CA -0.286 61.521 62.100 -0.488 0.000 1.006 139 T CB 1.609 70.004 68.868 -0.788 0.000 1.191 139 T HN 1.272 nan 8.240 nan 0.000 0.508 140 G N -0.721 107.818 108.800 -0.436 0.000 2.337 140 G HA2 0.324 4.286 3.960 0.004 0.000 0.298 140 G HA3 0.324 4.286 3.960 0.004 0.000 0.298 140 G C -1.367 173.270 174.900 -0.438 0.000 1.335 140 G CA -0.831 44.055 45.100 -0.357 0.000 0.875 140 G HN 0.700 nan 8.290 nan 0.000 0.579 141 W N 1.302 122.504 121.300 -0.164 0.000 3.015 141 W HA 0.413 5.074 4.660 0.003 0.000 0.429 141 W C 1.100 177.501 176.519 -0.196 0.000 0.976 141 W CA -0.154 57.023 57.345 -0.279 0.000 2.086 141 W CB 0.859 29.967 29.460 -0.587 0.000 1.125 141 W HN 0.832 nan 8.180 nan 0.000 0.721 142 G N 0.865 109.713 108.800 0.080 0.000 2.634 142 G HA2 0.317 4.279 3.960 0.004 0.000 0.255 142 G HA3 0.317 4.279 3.960 0.004 0.000 0.255 142 G C 0.081 175.018 174.900 0.060 0.000 1.205 142 G CA -0.664 44.493 45.100 0.096 0.000 0.884 142 G HN -0.008 nan 8.290 nan 0.000 0.549 143 L N -0.173 121.098 121.223 0.081 0.000 2.543 143 L HA 0.035 4.377 4.340 0.004 0.000 0.285 143 L C 1.978 178.882 176.870 0.056 0.000 1.236 143 L CA 0.561 55.444 54.840 0.070 0.000 0.871 143 L CB 0.483 42.605 42.059 0.104 0.000 1.121 143 L HN 0.796 nan 8.230 nan 0.000 0.501 144 T N -0.884 113.693 114.554 0.039 0.000 3.040 144 T HA 0.142 4.495 4.350 0.004 0.000 0.250 144 T C 0.523 175.250 174.700 0.045 0.000 1.058 144 T CA -0.265 61.852 62.100 0.028 0.000 0.988 144 T CB 0.199 69.072 68.868 0.009 0.000 0.993 144 T HN 0.610 nan 8.240 nan 0.000 0.519 145 R N -0.279 120.258 120.500 0.062 0.000 2.535 145 R HA 0.467 4.810 4.340 0.004 0.000 0.274 145 R C -1.814 174.553 176.300 0.112 0.000 1.090 145 R CA -0.830 55.317 56.100 0.078 0.000 0.930 145 R CB 1.455 31.781 30.300 0.044 0.000 1.223 145 R HN 0.211 nan 8.270 nan 0.000 0.441 150 N N 0.637 119.345 118.700 0.014 0.000 2.443 150 N HA 0.735 5.478 4.740 0.004 0.000 0.293 150 N C 0.408 175.926 175.510 0.013 0.000 1.159 150 N CA 0.578 53.643 53.050 0.024 0.000 0.904 150 N CB 1.453 39.952 38.487 0.020 0.000 1.214 150 N HN 0.875 nan 8.380 nan 0.000 0.513 151 T N -0.281 114.274 114.554 0.001 0.000 2.898 151 T HA 0.357 4.709 4.350 0.004 0.000 0.301 151 T C -2.296 172.393 174.700 -0.018 0.000 1.049 151 T CA -1.167 60.927 62.100 -0.010 0.000 1.095 151 T CB 0.703 69.538 68.868 -0.055 0.000 0.976 151 T HN 0.416 nan 8.240 nan 0.000 0.539 152 P HA 0.242 nan 4.420 nan 0.000 0.271 152 P C 0.009 177.317 177.300 0.013 0.000 1.218 152 P CA -0.325 62.774 63.100 -0.003 0.000 0.780 152 P CB 0.808 32.501 31.700 -0.011 0.000 0.901 153 D N 1.515 121.896 120.400 -0.032 0.000 2.123 153 D HA -0.042 4.600 4.640 0.004 0.000 0.200 153 D C 0.759 177.032 176.300 -0.045 0.000 0.976 153 D CA 1.300 55.259 54.000 -0.069 0.000 0.831 153 D CB 0.171 40.918 40.800 -0.089 0.000 0.974 153 D HN 0.402 nan 8.370 nan 0.000 0.469 154 R N 0.589 121.004 120.500 -0.141 0.000 2.349 154 R HA 0.311 4.653 4.340 0.004 0.000 0.299 154 R C -0.224 175.860 176.300 -0.359 0.000 1.027 154 R CA -1.025 54.809 56.100 -0.442 0.000 0.958 154 R CB 1.407 31.343 30.300 -0.608 0.000 1.047 154 R HN -0.025 nan 8.270 nan 0.000 0.468 155 L N 2.827 123.715 121.223 -0.558 0.000 2.578 155 L HA -0.097 4.246 4.340 0.004 0.000 0.279 155 L C -0.287 176.330 176.870 -0.422 0.000 1.227 155 L CA 1.165 55.480 54.840 -0.874 0.000 0.900 155 L CB 0.309 41.960 42.059 -0.681 0.000 1.144 155 L HN 0.463 nan 8.230 nan 0.000 0.496 156 Q N 4.349 123.876 119.800 -0.456 0.000 2.241 156 Q HA 0.527 4.870 4.340 0.004 0.000 0.262 156 Q C -1.030 174.819 176.000 -0.253 0.000 1.014 156 Q CA -0.592 55.068 55.803 -0.239 0.000 0.885 156 Q CB 2.004 30.630 28.738 -0.186 0.000 1.311 156 Q HN 0.780 nan 8.270 nan 0.000 0.461 157 Q N -1.174 118.530 119.800 -0.160 0.000 2.511 157 Q HA 0.895 5.237 4.340 0.004 0.000 0.289 157 Q C -1.801 174.123 176.000 -0.127 0.000 1.021 157 Q CA -1.211 54.468 55.803 -0.206 0.000 0.785 157 Q CB 2.187 30.867 28.738 -0.097 0.000 1.472 157 Q HN 0.553 nan 8.270 nan 0.000 0.411 158 A N 0.909 123.638 122.820 -0.152 0.000 2.555 158 A HA 0.637 4.959 4.320 0.004 0.000 0.297 158 A C -1.234 176.300 177.584 -0.084 0.000 1.060 158 A CA -0.671 51.316 52.037 -0.083 0.000 0.710 158 A CB 2.142 21.102 19.000 -0.067 0.000 1.282 158 A HN 0.555 nan 8.150 nan 0.000 0.399 159 S N 1.261 116.944 115.700 -0.028 0.000 2.525 159 S HA 0.781 5.253 4.470 0.004 0.000 0.278 159 S C -0.219 174.372 174.600 -0.015 0.000 1.234 159 S CA -0.389 57.808 58.200 -0.005 0.000 1.058 159 S CB 0.524 63.751 63.200 0.046 0.000 0.983 159 S HN 1.210 nan 8.310 nan 0.000 0.495 160 L N 0.604 121.812 121.223 -0.025 0.000 2.518 160 L HA 0.794 5.136 4.340 0.004 0.000 0.257 160 L C -3.183 173.669 176.870 -0.030 0.000 0.980 160 L CA -2.407 52.416 54.840 -0.029 0.000 0.837 160 L CB 2.406 44.438 42.059 -0.045 0.000 1.410 160 L HN 0.326 nan 8.230 nan 0.000 0.410 161 P HA 0.378 nan 4.420 nan 0.000 0.286 161 P C -0.865 176.419 177.300 -0.027 0.000 1.261 161 P CA -0.483 62.609 63.100 -0.012 0.000 0.821 161 P CB 1.880 33.581 31.700 0.002 0.000 1.013 162 L N 2.492 123.702 121.223 -0.021 0.000 2.417 162 L HA 0.318 4.661 4.340 0.004 0.000 0.268 162 L C 0.657 177.530 176.870 0.007 0.000 1.158 162 L CA -0.491 54.334 54.840 -0.025 0.000 0.819 162 L CB 0.007 42.063 42.059 -0.004 0.000 1.112 162 L HN 0.246 nan 8.230 nan 0.000 0.458 163 L N 1.318 122.551 121.223 0.017 0.000 2.334 163 L HA 0.422 4.765 4.340 0.004 0.000 0.273 163 L C 0.311 177.208 176.870 0.044 0.000 1.013 163 L CA -0.636 54.224 54.840 0.034 0.000 0.816 163 L CB 2.060 44.146 42.059 0.045 0.000 1.278 163 L HN 0.680 nan 8.230 nan 0.000 0.431 164 S N 0.031 115.758 115.700 0.046 0.000 2.585 164 S HA 0.152 4.624 4.470 0.004 0.000 0.273 164 S C 0.748 175.385 174.600 0.061 0.000 1.339 164 S CA -0.721 57.508 58.200 0.049 0.000 1.028 164 S CB 0.859 64.084 63.200 0.042 0.000 0.906 164 S HN 0.612 nan 8.310 nan 0.000 0.528 165 N N 1.784 120.522 118.700 0.063 0.000 2.149 165 N HA -0.106 4.636 4.740 0.004 0.000 0.188 165 N C 1.648 177.207 175.510 0.081 0.000 1.019 165 N CA 1.761 54.857 53.050 0.076 0.000 0.857 165 N CB -1.028 37.500 38.487 0.070 0.000 0.997 165 N HN 0.751 nan 8.380 nan 0.000 0.426 166 T N 1.850 116.442 114.554 0.065 0.000 2.708 166 T HA -0.055 4.297 4.350 0.004 0.000 0.266 166 T C 1.615 176.354 174.700 0.066 0.000 1.037 166 T CA 0.928 63.064 62.100 0.060 0.000 1.146 166 T CB -0.137 68.758 68.868 0.045 0.000 0.865 166 T HN 0.276 nan 8.240 nan 0.000 0.435 167 N N 0.471 119.209 118.700 0.063 0.000 2.188 167 N HA -0.053 4.689 4.740 0.004 0.000 0.184 167 N C 2.125 177.689 175.510 0.089 0.000 1.018 167 N CA 0.636 53.724 53.050 0.062 0.000 0.858 167 N CB -0.692 37.823 38.487 0.047 0.000 0.989 167 N HN 0.364 nan 8.380 nan 0.000 0.426 168 c N 1.702 120.371 118.600 0.115 0.000 2.446 168 c HA 0.026 4.599 4.570 0.004 0.000 0.277 168 c C 2.311 176.544 174.090 0.238 0.000 1.275 168 c CA 0.664 57.104 56.329 0.185 0.000 1.727 168 c CB -0.677 41.946 42.510 0.188 0.000 2.010 168 c HN 0.379 nan 8.230 nan 0.000 0.486 169 K N 0.337 120.847 120.400 0.184 0.000 2.362 169 K HA -0.097 4.226 4.320 0.004 0.000 0.200 169 K C 1.979 178.654 176.600 0.126 0.000 1.046 169 K CA 0.941 57.335 56.287 0.178 0.000 0.952 169 K CB -0.112 32.466 32.500 0.129 0.000 0.753 169 K HN 0.558 nan 8.250 nan 0.000 0.466 170 K N -0.408 120.054 120.400 0.103 0.000 2.280 170 K HA -0.191 4.131 4.320 0.004 0.000 0.202 170 K C 1.557 178.188 176.600 0.052 0.000 1.047 170 K CA 1.306 57.631 56.287 0.064 0.000 0.942 170 K CB -0.012 32.523 32.500 0.058 0.000 0.739 170 K HN 0.223 nan 8.250 nan 0.000 0.457 171 Y N -1.346 118.905 120.300 -0.082 0.000 2.447 171 Y HA -0.002 4.550 4.550 0.003 0.000 0.286 171 Y C 1.187 176.942 175.900 -0.242 0.000 1.153 171 Y CA 0.471 58.418 58.100 -0.255 0.000 1.241 171 Y CB 0.003 38.177 38.460 -0.477 0.000 1.284 171 Y HN -0.021 nan 8.280 nan 0.000 0.520 172 W N 1.415 122.821 121.300 0.177 0.000 3.047 172 W HA 0.290 4.952 4.660 0.003 0.000 0.250 172 W C 1.692 178.260 176.519 0.081 0.000 1.314 172 W CA 0.766 58.198 57.345 0.145 0.000 1.540 172 W CB -0.398 29.235 29.460 0.288 0.000 1.127 172 W HN 0.448 nan 8.180 nan 0.000 0.679 173 G N 1.391 110.325 108.800 0.224 0.000 2.614 173 G HA2 -0.494 3.469 3.960 0.004 0.000 0.303 173 G HA3 -0.494 3.469 3.960 0.004 0.000 0.303 173 G C 0.997 175.997 174.900 0.167 0.000 1.270 173 G CA 1.770 46.957 45.100 0.145 0.000 0.988 173 G HN 0.307 nan 8.290 nan 0.000 0.551 174 T N -0.869 113.755 114.554 0.117 0.000 3.163 174 T HA 0.155 4.507 4.350 0.004 0.000 0.260 174 T C 1.770 176.535 174.700 0.108 0.000 1.156 174 T CA 1.656 63.814 62.100 0.096 0.000 1.072 174 T CB 0.018 68.918 68.868 0.054 0.000 0.937 174 T HN 0.479 nan 8.240 nan 0.000 0.528 175 K N 0.793 121.294 120.400 0.169 0.000 2.366 175 K HA 0.191 4.514 4.320 0.004 0.000 0.198 175 K C 0.619 177.352 176.600 0.222 0.000 1.044 175 K CA 0.086 56.463 56.287 0.149 0.000 0.973 175 K CB -0.058 32.558 32.500 0.193 0.000 0.767 175 K HN 0.428 nan 8.250 nan 0.000 0.475 176 I N 3.026 123.743 120.570 0.245 0.000 2.379 176 I HA 0.047 4.219 4.170 0.004 0.000 0.290 176 I C 0.572 176.774 176.117 0.141 0.000 1.063 176 I CA -0.265 61.164 61.300 0.215 0.000 1.351 176 I CB 0.437 38.553 38.000 0.193 0.000 1.410 176 I HN -0.175 nan 8.210 nan 0.000 0.505 177 K N 4.569 125.047 120.400 0.130 0.000 2.210 177 K HA 0.232 4.554 4.320 0.004 0.000 0.236 177 K C 0.839 177.485 176.600 0.077 0.000 1.016 177 K CA -0.573 55.765 56.287 0.084 0.000 0.913 177 K CB 0.824 33.362 32.500 0.063 0.000 1.141 177 K HN 0.452 nan 8.250 nan 0.000 0.462 178 D N -0.381 120.053 120.400 0.057 0.000 2.263 178 D HA -0.110 4.532 4.640 0.004 0.000 0.208 178 D C 0.739 177.073 176.300 0.058 0.000 0.971 178 D CA 0.910 54.942 54.000 0.054 0.000 0.867 178 D CB -0.067 40.758 40.800 0.042 0.000 0.929 178 D HN 0.388 nan 8.370 nan 0.000 0.492 179 A N -0.450 122.407 122.820 0.061 0.000 2.577 179 A HA 0.447 4.770 4.320 0.004 0.000 0.280 179 A C 0.354 177.987 177.584 0.082 0.000 1.331 179 A CA -0.487 51.588 52.037 0.065 0.000 0.935 179 A CB -0.436 18.595 19.000 0.053 0.000 1.082 179 A HN 0.173 nan 8.150 nan 0.000 0.525 180 M N -0.177 119.473 119.600 0.084 0.000 2.535 180 M HA 0.615 5.098 4.480 0.004 0.000 0.314 180 M C -0.919 175.417 176.300 0.061 0.000 1.153 180 M CA -0.410 54.938 55.300 0.080 0.000 0.924 180 M CB 2.526 35.184 32.600 0.097 0.000 1.710 180 M HN 0.252 nan 8.290 nan 0.000 0.451 181 I N 0.998 121.601 120.570 0.055 0.000 2.619 181 I HA 0.540 4.712 4.170 0.004 0.000 0.292 181 I C -1.390 174.769 176.117 0.071 0.000 1.100 181 I CA -0.476 60.855 61.300 0.052 0.000 1.043 181 I CB 1.447 39.467 38.000 0.033 0.000 1.239 181 I HN 0.789 nan 8.210 nan 0.000 0.420 182 c N 5.780 124.414 118.600 0.056 0.000 2.358 182 c HA 1.012 5.584 4.570 0.004 0.000 0.354 182 c C 0.262 174.389 174.090 0.062 0.000 1.183 182 c CA -0.257 56.121 56.329 0.082 0.000 2.150 182 c CB 0.751 43.304 42.510 0.071 0.000 2.361 182 c HN 0.870 nan 8.230 nan 0.000 0.535 183 A N 0.894 123.777 122.820 0.105 0.000 2.605 183 A HA 0.907 5.230 4.320 0.004 0.000 0.294 183 A C -0.154 177.475 177.584 0.074 0.000 1.062 183 A CA 0.441 52.482 52.037 0.007 0.000 0.682 183 A CB 0.785 19.652 19.000 -0.222 0.000 1.278 183 A HN 2.596 nan 8.150 nan 0.000 0.410 184 G N -0.042 108.770 108.800 0.020 0.000 2.443 184 G HA2 0.505 4.468 3.960 0.004 0.000 0.209 184 G HA3 0.505 4.468 3.960 0.004 0.000 0.209 184 G C 0.848 175.748 174.900 0.001 0.000 1.176 184 G CA 1.597 46.710 45.100 0.023 0.000 1.074 184 G HN 2.685 nan 8.290 nan 0.000 0.577 185 A N -1.955 120.856 122.820 -0.016 0.000 2.816 185 A HA 0.092 4.414 4.320 0.004 0.000 0.270 185 A C 1.605 179.166 177.584 -0.039 0.000 1.413 185 A CA 2.728 54.733 52.037 -0.054 0.000 0.866 185 A CB -2.164 16.793 19.000 -0.071 0.000 1.032 185 A HN 2.634 nan 8.150 nan 0.000 0.642 186 S N -2.479 113.207 115.700 -0.023 0.000 2.663 186 S HA 0.518 4.990 4.470 0.004 0.000 0.243 186 S C 1.630 176.222 174.600 -0.013 0.000 1.009 186 S CA 1.010 59.201 58.200 -0.016 0.000 0.988 186 S CB 0.343 63.537 63.200 -0.008 0.000 0.896 186 S HN 2.444 nan 8.310 nan 0.000 0.502 187 G N 0.403 109.193 108.800 -0.017 0.000 2.184 187 G HA2 -0.179 3.783 3.960 0.004 0.000 0.206 187 G HA3 -0.179 3.783 3.960 0.004 0.000 0.206 187 G C 0.024 174.919 174.900 -0.008 0.000 0.995 187 G CA 0.035 45.128 45.100 -0.011 0.000 0.651 187 G HN 1.624 nan 8.290 nan 0.000 0.511 188 V N -2.613 117.296 119.914 -0.008 0.000 3.141 188 V HA 0.987 5.110 4.120 0.004 0.000 0.312 188 V C -0.300 175.794 176.094 0.001 0.000 1.157 188 V CA -0.127 62.171 62.300 -0.004 0.000 1.041 188 V CB 1.912 33.731 31.823 -0.007 0.000 1.071 188 V HN 1.572 nan 8.190 nan 0.000 0.441 189 S N 0.718 116.422 115.700 0.007 0.000 2.548 189 S HA 0.594 5.066 4.470 0.004 0.000 0.278 189 S C -0.490 174.121 174.600 0.019 0.000 1.150 189 S CA -0.254 57.954 58.200 0.014 0.000 0.907 189 S CB 1.859 65.059 63.200 -0.000 0.000 1.108 189 S HN 1.270 nan 8.310 nan 0.000 0.459 190 S N 1.958 117.674 115.700 0.027 0.000 2.600 190 S HA 0.647 5.120 4.470 0.004 0.000 0.265 190 S C -0.040 174.569 174.600 0.014 0.000 1.325 190 S CA -0.286 57.926 58.200 0.019 0.000 1.002 190 S CB 0.950 64.149 63.200 -0.002 0.000 0.921 190 S HN 0.885 nan 8.310 nan 0.000 0.554 191 c N 1.544 120.167 118.600 0.039 0.000 3.316 191 c HA 0.511 5.084 4.570 0.004 0.000 0.360 191 c C -0.374 173.782 174.090 0.109 0.000 1.560 191 c CA -1.036 55.338 56.329 0.075 0.000 1.229 191 c CB 1.109 43.679 42.510 0.099 0.000 1.823 191 c HN 0.977 nan 8.230 nan 0.000 0.440 192 M N 2.121 121.812 119.600 0.152 0.000 2.394 192 M HA 0.310 4.792 4.480 0.004 0.000 0.394 192 M C 1.151 177.553 176.300 0.170 0.000 1.611 192 M CA 2.477 57.880 55.300 0.172 0.000 0.941 192 M CB -0.368 32.350 32.600 0.197 0.000 2.094 192 M HN 1.385 nan 8.290 nan 0.000 0.485 193 G N 3.502 112.416 108.800 0.190 0.000 2.218 193 G HA2 -0.202 3.760 3.960 0.004 0.000 0.216 193 G HA3 -0.202 3.760 3.960 0.004 0.000 0.216 193 G C 0.352 175.414 174.900 0.271 0.000 0.994 193 G CA 0.169 45.417 45.100 0.247 0.000 0.637 193 G HN 0.727 nan 8.290 nan 0.000 0.505 194 D N 0.936 121.439 120.400 0.171 0.000 2.305 194 D HA 0.179 4.821 4.640 0.004 0.000 0.206 194 D C 1.434 177.797 176.300 0.105 0.000 0.974 194 D CA 0.718 54.794 54.000 0.127 0.000 0.871 194 D CB 0.077 40.917 40.800 0.067 0.000 0.947 194 D HN 0.334 nan 8.370 nan 0.000 0.516 195 S N -0.602 115.171 115.700 0.121 0.000 2.561 195 S HA 0.234 4.706 4.470 0.004 0.000 0.294 195 S C 1.542 176.155 174.600 0.022 0.000 1.294 195 S CA 0.988 59.262 58.200 0.123 0.000 1.055 195 S CB 0.774 64.150 63.200 0.292 0.000 0.819 195 S HN 0.496 nan 8.310 nan 0.000 0.503 196 G N 2.191 110.993 108.800 0.003 0.000 2.253 196 G HA2 -0.207 3.756 3.960 0.004 0.000 0.251 196 G HA3 -0.207 3.756 3.960 0.004 0.000 0.251 196 G C 0.480 175.402 174.900 0.036 0.000 0.998 196 G CA 0.119 45.205 45.100 -0.023 0.000 0.621 196 G HN 1.144 nan 8.290 nan 0.000 0.524 197 G N 0.970 109.805 108.800 0.059 0.000 2.653 197 G HA2 0.573 4.536 3.960 0.004 0.000 0.265 197 G HA3 0.573 4.536 3.960 0.004 0.000 0.265 197 G C -1.888 173.055 174.900 0.072 0.000 1.237 197 G CA -0.088 45.054 45.100 0.069 0.000 0.946 197 G HN 0.425 nan 8.290 nan 0.000 0.522 198 P HA 0.352 nan 4.420 nan 0.000 0.284 198 P C -1.202 176.058 177.300 -0.067 0.000 1.258 198 P CA -0.580 62.528 63.100 0.013 0.000 0.824 198 P CB 2.075 33.816 31.700 0.069 0.000 1.038 199 L N 4.115 125.267 121.223 -0.119 0.000 2.377 199 L HA 0.396 4.739 4.340 0.004 0.000 0.270 199 L C -0.815 175.924 176.870 -0.218 0.000 0.991 199 L CA -0.825 53.858 54.840 -0.261 0.000 0.851 199 L CB 1.092 42.862 42.059 -0.481 0.000 1.218 199 L HN 0.204 nan 8.230 nan 0.000 0.420 200 V N 1.498 121.314 119.914 -0.164 0.000 2.667 200 V HA 0.856 4.978 4.120 0.004 0.000 0.308 200 V C -0.270 175.924 176.094 0.167 0.000 1.048 200 V CA -0.589 61.700 62.300 -0.019 0.000 0.928 200 V CB 1.305 33.190 31.823 0.103 0.000 1.004 200 V HN 0.825 nan 8.190 nan 0.000 0.444 201 c N 2.613 121.297 118.600 0.140 0.000 2.802 201 c HA 0.600 5.173 4.570 0.004 0.000 0.307 201 c C -0.014 174.136 174.090 0.099 0.000 1.222 201 c CA -1.055 55.367 56.329 0.155 0.000 1.580 201 c CB 1.829 44.317 42.510 -0.036 0.000 2.119 201 c HN 1.000 nan 8.230 nan 0.000 0.479 202 K N 1.471 121.805 120.400 -0.110 0.000 2.298 202 K HA 0.337 4.659 4.320 0.004 0.000 0.280 202 K C -0.311 176.276 176.600 -0.023 0.000 1.032 202 K CA 0.085 56.200 56.287 -0.287 0.000 0.958 202 K CB 0.693 32.887 32.500 -0.510 0.000 0.978 202 K HN 0.549 nan 8.250 nan 0.000 0.472 203 K N 3.427 123.814 120.400 -0.021 0.000 2.559 203 K HA 0.095 4.417 4.320 0.004 0.000 0.249 203 K C -0.870 175.701 176.600 -0.048 0.000 0.958 203 K CA -0.379 55.924 56.287 0.025 0.000 0.901 203 K CB 0.445 33.016 32.500 0.119 0.000 1.124 203 K HN 0.589 nan 8.250 nan 0.000 0.437 204 N N 3.066 121.724 118.700 -0.069 0.000 2.735 204 N HA -0.208 4.534 4.740 0.004 0.000 0.248 204 N C 0.553 176.009 175.510 -0.090 0.000 1.083 204 N CA 1.463 54.471 53.050 -0.070 0.000 0.703 204 N CB -1.284 37.173 38.487 -0.051 0.000 1.005 204 N HN 1.106 nan 8.380 nan 0.000 0.550 205 G N -1.886 106.830 108.800 -0.141 0.000 2.234 205 G HA2 -0.187 3.775 3.960 0.004 0.000 0.260 205 G HA3 -0.187 3.775 3.960 0.004 0.000 0.260 205 G C 0.180 174.926 174.900 -0.257 0.000 0.987 205 G CA 0.847 45.830 45.100 -0.195 0.000 0.625 205 G HN 1.256 nan 8.290 nan 0.000 0.532 206 A N -0.209 122.501 122.820 -0.183 0.000 2.290 206 A HA 0.612 4.935 4.320 0.004 0.000 0.310 206 A C -0.007 177.489 177.584 -0.147 0.000 1.202 206 A CA -0.517 51.443 52.037 -0.128 0.000 0.837 206 A CB 0.345 19.327 19.000 -0.030 0.000 1.139 206 A HN 0.594 nan 8.150 nan 0.000 0.509 207 W N 2.194 123.516 121.300 0.036 0.000 2.397 207 W HA 0.340 5.003 4.660 0.005 0.000 0.327 207 W C 0.217 176.611 176.519 -0.209 0.000 1.421 207 W CA 0.661 57.994 57.345 -0.020 0.000 1.288 207 W CB 0.751 30.285 29.460 0.123 0.000 1.312 207 W HN 0.582 nan 8.180 nan 0.000 0.559 208 T N 4.582 119.169 114.554 0.056 0.000 2.841 208 T HA 0.288 4.641 4.350 0.004 0.000 0.283 208 T C -0.845 173.760 174.700 -0.158 0.000 1.000 208 T CA -0.899 61.160 62.100 -0.068 0.000 0.977 208 T CB 1.359 70.246 68.868 0.031 0.000 0.979 208 T HN 0.137 nan 8.240 nan 0.000 0.446 209 L N 4.490 125.596 121.223 -0.194 0.000 2.485 209 L HA 0.227 4.569 4.340 0.004 0.000 0.279 209 L C 0.770 177.508 176.870 -0.220 0.000 1.124 209 L CA 0.561 55.285 54.840 -0.194 0.000 0.888 209 L CB 0.063 42.034 42.059 -0.147 0.000 1.217 209 L HN 0.606 nan 8.230 nan 0.000 0.464 210 V N 4.150 123.878 119.914 -0.309 0.000 3.263 210 V HA 0.439 4.561 4.120 0.004 0.000 0.248 210 V C 1.014 176.980 176.094 -0.213 0.000 1.145 210 V CA 0.772 62.829 62.300 -0.405 0.000 1.107 210 V CB 0.088 31.502 31.823 -0.682 0.000 0.797 210 V HN 0.846 nan 8.190 nan 0.000 0.467 211 G N -0.607 108.094 108.800 -0.166 0.000 2.690 211 G HA2 0.705 4.667 3.960 0.004 0.000 0.291 211 G HA3 0.705 4.667 3.960 0.004 0.000 0.291 211 G C -1.671 173.260 174.900 0.052 0.000 1.403 211 G CA -0.544 44.531 45.100 -0.042 0.000 0.864 211 G HN 0.023 nan 8.290 nan 0.000 0.480 212 I N 1.068 121.735 120.570 0.161 0.000 2.418 212 I HA 0.236 4.409 4.170 0.004 0.000 0.287 212 I C 0.162 176.409 176.117 0.216 0.000 1.008 212 I CA -1.019 60.375 61.300 0.157 0.000 1.104 212 I CB 2.175 40.234 38.000 0.099 0.000 1.264 212 I HN 0.160 nan 8.210 nan 0.000 0.438 213 V N 5.281 125.325 119.914 0.217 0.000 2.625 213 V HA -0.090 4.032 4.120 0.004 0.000 0.305 213 V C 0.866 176.949 176.094 -0.018 0.000 1.055 213 V CA 0.893 63.184 62.300 -0.015 0.000 1.209 213 V CB 0.652 32.495 31.823 0.033 0.000 0.877 213 V HN 0.986 nan 8.190 nan 0.000 0.489 214 S N 4.742 120.329 115.700 -0.188 0.000 3.393 214 S HA 0.388 4.860 4.470 0.004 0.000 0.209 214 S C -0.156 174.463 174.600 0.032 0.000 0.897 214 S CA 0.099 58.346 58.200 0.079 0.000 0.825 214 S CB 0.606 63.863 63.200 0.095 0.000 0.898 214 S HN 0.902 nan 8.310 nan 0.000 0.615 215 W N -0.224 120.892 121.300 -0.307 0.000 2.959 215 W HA 0.623 5.285 4.660 0.003 0.000 0.358 215 W C -0.206 176.107 176.519 -0.342 0.000 1.228 215 W CA -0.394 56.761 57.345 -0.317 0.000 1.183 215 W CB 0.233 29.490 29.460 -0.339 0.000 1.467 215 W HN 0.633 nan 8.180 nan 0.000 0.578 216 G N 0.360 109.172 108.800 0.021 0.000 2.498 216 G HA2 0.276 4.238 3.960 0.004 0.000 0.181 216 G HA3 0.276 4.238 3.960 0.004 0.000 0.181 216 G C -1.034 174.054 174.900 0.314 0.000 1.169 216 G CA -0.147 44.902 45.100 -0.084 0.000 0.992 216 G HN 0.833 nan 8.290 nan 0.000 0.490 217 S N 0.025 115.958 115.700 0.389 0.000 2.563 217 S HA 0.278 4.750 4.470 0.004 0.000 0.294 217 S C 1.475 176.145 174.600 0.117 0.000 1.279 217 S CA 0.802 59.188 58.200 0.311 0.000 1.069 217 S CB 0.580 63.840 63.200 0.101 0.000 0.828 217 S HN 0.830 nan 8.310 nan 0.000 0.497 218 S N 2.919 118.681 115.700 0.103 0.000 2.603 218 S HA -0.009 4.463 4.470 0.004 0.000 0.229 218 S C 1.477 175.873 174.600 -0.340 0.000 0.972 218 S CA 0.970 59.159 58.200 -0.018 0.000 0.935 218 S CB -0.161 63.072 63.200 0.055 0.000 0.769 218 S HN 0.971 nan 8.310 nan 0.000 0.536 219 T N -3.082 111.192 114.554 -0.467 0.000 3.145 219 T HA 0.191 4.544 4.350 0.004 0.000 0.281 219 T C 0.531 174.855 174.700 -0.626 0.000 1.003 219 T CA -0.135 61.324 62.100 -1.069 0.000 0.901 219 T CB -0.885 67.666 68.868 -0.528 0.000 1.112 219 T HN 0.212 nan 8.240 nan 0.000 0.535 220 c N 1.860 120.276 118.600 -0.306 0.000 4.235 220 c HA -0.143 4.429 4.570 0.004 0.000 0.301 220 c C 0.999 175.047 174.090 -0.071 0.000 1.409 220 c CA 0.331 56.594 56.329 -0.110 0.000 2.024 220 c CB -3.317 39.177 42.510 -0.027 0.000 1.286 220 c HN 0.899 nan 8.230 nan 0.000 0.746 221 S N 0.819 116.470 115.700 -0.082 0.000 2.537 221 S HA 0.327 4.799 4.470 0.004 0.000 0.286 221 S C 1.484 176.047 174.600 -0.062 0.000 1.299 221 S CA 0.601 58.759 58.200 -0.069 0.000 1.067 221 S CB 0.814 63.959 63.200 -0.091 0.000 0.864 221 S HN 0.946 nan 8.310 nan 0.000 0.494 222 T N 1.191 115.718 114.554 -0.045 0.000 3.160 222 T HA 0.012 4.364 4.350 0.004 0.000 0.257 222 T C 1.224 175.888 174.700 -0.060 0.000 1.147 222 T CA 0.670 62.747 62.100 -0.038 0.000 1.064 222 T CB -0.362 68.495 68.868 -0.020 0.000 0.949 222 T HN 0.623 nan 8.240 nan 0.000 0.526 223 S N -0.417 115.227 115.700 -0.093 0.000 2.554 223 S HA 0.272 4.744 4.470 0.004 0.000 0.226 223 S C 0.339 174.807 174.600 -0.220 0.000 0.980 223 S CA -0.661 57.467 58.200 -0.120 0.000 0.939 223 S CB 0.075 63.214 63.200 -0.101 0.000 0.832 223 S HN 0.356 nan 8.310 nan 0.000 0.486 224 T N 4.366 118.767 114.554 -0.255 0.000 2.855 224 T HA 0.549 4.902 4.350 0.004 0.000 0.281 224 T C -3.039 171.545 174.700 -0.192 0.000 1.007 224 T CA -1.634 60.198 62.100 -0.447 0.000 1.009 224 T CB 1.598 70.158 68.868 -0.513 0.000 0.983 224 T HN -0.013 nan 8.240 nan 0.000 0.455 225 P HA 0.282 nan 4.420 nan 0.000 0.267 225 P C 0.039 177.441 177.300 0.170 0.000 1.205 225 P CA -0.121 63.032 63.100 0.089 0.000 0.765 225 P CB 0.392 32.203 31.700 0.185 0.000 0.828 226 G N 2.071 110.911 108.800 0.067 0.000 2.420 226 G HA2 0.489 4.452 3.960 0.004 0.000 0.284 226 G HA3 0.489 4.452 3.960 0.004 0.000 0.284 226 G C -0.908 173.836 174.900 -0.260 0.000 1.177 226 G CA -0.379 44.662 45.100 -0.098 0.000 0.841 226 G HN 0.342 nan 8.290 nan 0.000 0.527 227 V N 1.493 120.937 119.914 -0.783 0.000 2.495 227 V HA 0.517 4.639 4.120 0.004 0.000 0.298 227 V C -1.042 174.543 176.094 -0.847 0.000 1.031 227 V CA -0.694 61.089 62.300 -0.862 0.000 0.871 227 V CB 0.981 31.727 31.823 -1.796 0.000 0.988 227 V HN 0.638 nan 8.190 nan 0.000 0.432 228 Y N 1.357 121.490 120.300 -0.279 0.000 2.536 228 Y HA 0.746 5.298 4.550 0.004 0.000 0.347 228 Y C 0.465 176.329 175.900 -0.060 0.000 1.000 228 Y CA -1.064 56.957 58.100 -0.132 0.000 1.051 228 Y CB 1.753 40.151 38.460 -0.105 0.000 1.259 228 Y HN 0.727 nan 8.280 nan 0.000 0.468 229 A N 2.301 125.203 122.820 0.137 0.000 2.450 229 A HA 0.319 4.641 4.320 0.004 0.000 0.255 229 A C 0.272 177.914 177.584 0.096 0.000 1.096 229 A CA -0.518 51.588 52.037 0.115 0.000 0.778 229 A CB -0.018 19.047 19.000 0.108 0.000 1.031 229 A HN 0.795 nan 8.150 nan 0.000 0.494 230 R N 3.478 124.025 120.500 0.078 0.000 2.309 230 R HA 0.253 4.595 4.340 0.004 0.000 0.331 230 R C 0.442 176.776 176.300 0.055 0.000 1.116 230 R CA -0.305 55.830 56.100 0.057 0.000 0.970 230 R CB 0.138 30.475 30.300 0.062 0.000 1.024 230 R HN 0.573 nan 8.270 nan 0.000 0.472 231 V N 3.206 123.141 119.914 0.035 0.000 2.392 231 V HA -0.278 3.845 4.120 0.004 0.000 0.249 231 V C 2.386 178.521 176.094 0.067 0.000 1.059 231 V CA 2.374 64.702 62.300 0.046 0.000 1.051 231 V CB -0.685 31.142 31.823 0.007 0.000 0.658 231 V HN 0.927 nan 8.190 nan 0.000 0.455 232 T N -0.895 113.704 114.554 0.075 0.000 2.833 232 T HA -0.126 4.226 4.350 0.004 0.000 0.269 232 T C 1.728 176.480 174.700 0.086 0.000 1.054 232 T CA 1.431 63.591 62.100 0.100 0.000 1.135 232 T CB -0.391 68.559 68.868 0.138 0.000 0.869 232 T HN 0.500 nan 8.240 nan 0.000 0.466 233 A N 0.424 123.292 122.820 0.080 0.000 2.208 233 A HA 0.525 4.848 4.320 0.004 0.000 0.209 233 A C 1.972 179.607 177.584 0.085 0.000 1.161 233 A CA 0.266 52.347 52.037 0.074 0.000 0.782 233 A CB -0.356 18.682 19.000 0.063 0.000 0.816 233 A HN 0.571 nan 8.150 nan 0.000 0.477 234 L N -1.935 119.350 121.223 0.104 0.000 2.920 234 L HA 0.169 4.511 4.340 0.004 0.000 0.257 234 L C 1.838 178.844 176.870 0.228 0.000 1.150 234 L CA 0.031 54.963 54.840 0.154 0.000 0.959 234 L CB 0.572 42.702 42.059 0.118 0.000 1.321 234 L HN 0.149 nan 8.230 nan 0.000 0.555 235 V N 0.864 120.865 119.914 0.146 0.000 2.515 235 V HA -0.200 3.922 4.120 0.004 0.000 0.250 235 V C 2.098 178.238 176.094 0.076 0.000 1.058 235 V CA 1.897 64.261 62.300 0.105 0.000 1.064 235 V CB -0.176 31.684 31.823 0.062 0.000 0.675 235 V HN 0.520 nan 8.190 nan 0.000 0.461 236 N N -0.653 118.103 118.700 0.095 0.000 2.188 236 N HA -0.205 4.537 4.740 0.004 0.000 0.184 236 N C 1.390 176.940 175.510 0.067 0.000 1.018 236 N CA 1.865 54.950 53.050 0.059 0.000 0.858 236 N CB -0.542 37.986 38.487 0.068 0.000 0.989 236 N HN 0.818 nan 8.380 nan 0.000 0.426 237 W N 1.933 123.220 121.300 -0.022 0.000 2.363 237 W HA -0.094 4.568 4.660 0.004 0.000 0.296 237 W C 1.801 178.281 176.519 -0.066 0.000 1.212 237 W CA 0.833 58.163 57.345 -0.023 0.000 1.260 237 W CB -0.335 29.131 29.460 0.009 0.000 1.131 237 W HN -0.237 nan 8.180 nan 0.000 0.530 238 V N 1.324 121.175 119.914 -0.105 0.000 2.261 238 V HA -0.354 3.769 4.120 0.004 0.000 0.246 238 V C 2.648 178.451 176.094 -0.485 0.000 1.047 238 V CA 2.275 64.342 62.300 -0.388 0.000 1.015 238 V CB -1.138 30.631 31.823 -0.090 0.000 0.642 238 V HN 0.190 nan 8.190 nan 0.000 0.446 239 Q N -0.147 119.478 119.800 -0.291 0.000 2.096 239 Q HA -0.266 4.076 4.340 0.004 0.000 0.204 239 Q C 2.248 178.050 176.000 -0.330 0.000 0.982 239 Q CA 1.854 57.488 55.803 -0.281 0.000 0.850 239 Q CB -0.471 28.172 28.738 -0.159 0.000 0.901 239 Q HN 0.721 nan 8.270 nan 0.000 0.422 240 Q N -0.364 119.252 119.800 -0.308 0.000 2.124 240 Q HA -0.098 4.245 4.340 0.004 0.000 0.202 240 Q C 2.075 177.832 176.000 -0.406 0.000 0.977 240 Q CA 1.678 57.311 55.803 -0.283 0.000 0.850 240 Q CB -0.075 28.545 28.738 -0.195 0.000 0.901 240 Q HN 0.360 nan 8.270 nan 0.000 0.429 241 T N 1.296 115.458 114.554 -0.654 0.000 2.777 241 T HA -0.066 4.287 4.350 0.004 0.000 0.266 241 T C 1.834 176.047 174.700 -0.812 0.000 1.040 241 T CA 0.798 62.431 62.100 -0.779 0.000 1.141 241 T CB -0.115 68.054 68.868 -1.165 0.000 0.868 241 T HN 0.176 nan 8.240 nan 0.000 0.444 242 L N 0.827 121.512 121.223 -0.896 0.000 2.056 242 L HA -0.030 4.313 4.340 0.004 0.000 0.207 242 L C 3.112 179.698 176.870 -0.473 0.000 1.078 242 L CA 1.249 55.520 54.840 -0.947 0.000 0.749 242 L CB -0.816 40.709 42.059 -0.890 0.000 0.901 242 L HN 0.237 nan 8.230 nan 0.000 0.433 243 A N 0.155 122.763 122.820 -0.353 0.000 1.972 243 A HA -0.091 4.231 4.320 0.004 0.000 0.219 243 A C 2.312 179.808 177.584 -0.146 0.000 1.169 243 A CA 1.696 53.611 52.037 -0.204 0.000 0.635 243 A CB -0.483 18.415 19.000 -0.169 0.000 0.810 243 A HN 0.412 nan 8.150 nan 0.000 0.446 244 A N -1.265 121.453 122.820 -0.171 0.000 2.275 244 A HA 0.258 4.581 4.320 0.004 0.000 0.212 244 A C 0.699 178.263 177.584 -0.034 0.000 1.201 244 A CA -0.041 51.944 52.037 -0.087 0.000 0.843 244 A CB -0.069 18.884 19.000 -0.078 0.000 0.873 244 A HN 0.515 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.668 118.700 -0.053 0.000 1.763 245 N HA 0.000 4.742 4.740 0.004 0.000 0.220 245 N CA 0.000 53.111 53.050 0.102 0.000 0.885 245 N CB 0.000 38.568 38.487 0.135 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667