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 3cp7_1_B DATA FIRST_RESID 3 DATA SEQUENCE PADSPHIGKV FFSTNQGDFV cSANIVASAN QSTVATAGHc LHDGNGGQFA DATA SEQUENCE RNFVFAPAYD YGESEHGVWA AEELVTSAEW ANRGDFEHDY AFAVLETKGG DATA SEQUENCE TTVQQQVGTA SPIAFNQPRG QYYSAYGYPA AAPFNGQELH ScHGTATNDP DATA SEQUENCE MGSSTQGIPc NMTGGSSGGP WFLGNGTGGA QNSTNSYGYT FLPNVMFGPY DATA SEQUENCE FGSGAQQNYN YASTTN 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.328 177.300 0.047 0.000 1.155 3 P CA 0.000 63.136 63.100 0.060 0.000 0.800 3 P CB 0.000 31.789 31.700 0.149 0.000 0.726 4 A N 0.402 123.258 122.820 0.059 0.000 2.019 4 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 4 A C 1.615 179.228 177.584 0.049 0.000 1.164 4 A CA 2.305 54.385 52.037 0.072 0.000 0.644 4 A CB -0.644 18.391 19.000 0.058 0.000 0.805 4 A HN 0.283 nan 8.150 nan 0.000 0.449 5 D N -0.439 119.969 120.400 0.013 0.000 2.289 5 D HA 0.004 4.644 4.640 -0.000 0.000 0.207 5 D C 0.816 177.087 176.300 -0.049 0.000 0.966 5 D CA 1.306 55.303 54.000 -0.006 0.000 0.868 5 D CB 0.045 40.841 40.800 -0.008 0.000 0.943 5 D HN 0.498 nan 8.370 nan 0.000 0.514 6 S N -0.224 115.402 115.700 -0.123 0.000 2.204 6 S HA 0.267 4.737 4.470 -0.000 0.000 0.178 6 S C -2.190 172.144 174.600 -0.444 0.000 1.493 6 S CA -0.940 57.052 58.200 -0.345 0.000 1.266 6 S CB 1.524 64.457 63.200 -0.445 0.000 1.232 6 S HN -0.117 nan 8.310 nan 0.000 0.406 7 P HA -0.049 nan 4.420 nan 0.000 0.237 7 P C 0.941 178.203 177.300 -0.062 0.000 1.178 7 P CA 0.862 63.914 63.100 -0.080 0.000 0.766 7 P CB -0.463 31.221 31.700 -0.027 0.000 0.876 8 H N -0.698 118.403 119.070 0.052 0.000 2.457 8 H HA 0.075 4.631 4.556 -0.000 0.000 0.294 8 H C 1.042 176.545 175.328 0.291 0.000 1.064 8 H CA 0.010 56.135 56.048 0.129 0.000 1.330 8 H CB -1.343 28.468 29.762 0.083 0.000 1.395 8 H HN 0.087 nan 8.280 nan 0.000 0.541 9 I N 1.607 122.198 120.570 0.035 0.000 2.529 9 I HA 0.409 4.579 4.170 -0.000 0.000 0.284 9 I C 0.818 177.135 176.117 0.334 0.000 1.082 9 I CA 0.219 61.677 61.300 0.263 0.000 1.406 9 I CB 1.386 39.468 38.000 0.136 0.000 1.405 9 I HN 0.490 nan 8.210 nan 0.000 0.548 10 G N 4.649 113.721 108.800 0.454 0.000 2.687 10 G HA2 0.424 4.384 3.960 -0.000 0.000 0.291 10 G HA3 0.424 4.384 3.960 -0.000 0.000 0.291 10 G C -1.770 173.074 174.900 -0.093 0.000 1.420 10 G CA -0.741 44.379 45.100 0.034 0.000 0.796 10 G HN 0.528 nan 8.290 nan 0.000 0.485 11 K N -0.363 119.643 120.400 -0.658 0.000 2.110 11 K HA 0.679 4.998 4.320 -0.000 0.000 0.263 11 K C -0.908 175.413 176.600 -0.464 0.000 0.975 11 K CA -0.512 55.292 56.287 -0.804 0.000 0.895 11 K CB 1.764 33.368 32.500 -1.493 0.000 1.060 11 K HN 0.213 nan 8.250 nan 0.000 0.448 12 V N 4.647 124.296 119.914 -0.442 0.000 2.555 12 V HA 0.464 4.584 4.120 -0.000 0.000 0.302 12 V C -1.006 174.754 176.094 -0.556 0.000 1.038 12 V CA -0.719 61.370 62.300 -0.352 0.000 0.887 12 V CB 1.105 32.767 31.823 -0.269 0.000 0.991 12 V HN 0.597 nan 8.190 nan 0.000 0.434 13 F N 5.396 125.238 119.950 -0.180 0.000 2.495 13 F HA 0.850 5.376 4.527 -0.000 0.000 0.327 13 F C -0.184 175.628 175.800 0.019 0.000 1.103 13 F CA -0.748 57.188 58.000 -0.107 0.000 0.949 13 F CB 1.720 40.653 39.000 -0.111 0.000 1.142 13 F HN 0.541 nan 8.300 nan 0.000 0.457 14 F N -1.228 118.786 119.950 0.107 0.000 2.741 14 F HA 0.852 5.379 4.527 -0.000 0.000 0.313 14 F C -1.253 174.665 175.800 0.197 0.000 1.153 14 F CA -1.096 56.995 58.000 0.152 0.000 0.931 14 F CB 1.397 40.509 39.000 0.186 0.000 1.335 14 F HN 0.237 nan 8.300 nan 0.000 0.460 15 S N -0.052 115.861 115.700 0.354 0.000 2.570 15 S HA 0.838 5.308 4.470 -0.000 0.000 0.286 15 S C -0.677 174.165 174.600 0.404 0.000 1.099 15 S CA -0.271 58.058 58.200 0.215 0.000 0.913 15 S CB 2.086 65.351 63.200 0.107 0.000 1.085 15 S HN 1.053 nan 8.310 nan 0.000 0.480 16 T N -0.896 113.876 114.554 0.364 0.000 2.742 16 T HA 0.449 4.799 4.350 -0.000 0.000 0.282 16 T C 0.408 175.240 174.700 0.220 0.000 1.025 16 T CA -0.752 61.546 62.100 0.330 0.000 1.020 16 T CB 0.530 69.633 68.868 0.391 0.000 1.317 16 T HN 0.257 nan 8.240 nan 0.000 0.538 17 N N 0.489 119.292 118.700 0.172 0.000 2.443 17 N HA -0.064 4.675 4.740 -0.000 0.000 0.184 17 N C 1.479 177.069 175.510 0.132 0.000 1.037 17 N CA 0.848 53.971 53.050 0.121 0.000 0.896 17 N CB -0.251 38.289 38.487 0.088 0.000 0.959 17 N HN 0.489 nan 8.380 nan 0.000 0.442 18 Q N -0.537 119.392 119.800 0.216 0.000 2.392 18 Q HA 0.312 4.652 4.340 -0.000 0.000 0.203 18 Q C 1.077 177.216 176.000 0.232 0.000 0.917 18 Q CA 0.169 56.122 55.803 0.249 0.000 0.939 18 Q CB 0.897 29.820 28.738 0.307 0.000 1.063 18 Q HN 0.304 nan 8.270 nan 0.000 0.516 19 G N 0.368 109.225 108.800 0.095 0.000 2.302 19 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.264 19 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.264 19 G C -1.960 172.512 174.900 -0.712 0.000 1.335 19 G CA -0.871 44.025 45.100 -0.341 0.000 0.982 19 G HN 0.012 nan 8.290 nan 0.000 0.473 20 D N 0.418 120.211 120.400 -1.011 0.000 2.391 20 D HA 0.722 5.362 4.640 -0.000 0.000 0.245 20 D C -0.813 174.854 176.300 -1.054 0.000 1.069 20 D CA 0.213 53.752 54.000 -0.769 0.000 0.831 20 D CB 1.609 42.195 40.800 -0.356 0.000 1.204 20 D HN 0.235 nan 8.370 nan 0.000 0.503 21 F N -0.019 119.649 119.950 -0.469 0.000 2.664 21 F HA 0.572 5.099 4.527 -0.000 0.000 0.329 21 F C 0.127 175.549 175.800 -0.630 0.000 1.090 21 F CA -1.236 56.414 58.000 -0.583 0.000 0.978 21 F CB 1.688 40.206 39.000 -0.804 0.000 1.378 21 F HN 0.070 nan 8.300 nan 0.000 0.495 22 V N -1.638 118.183 119.914 -0.155 0.000 2.962 22 V HA 0.871 4.991 4.120 -0.000 0.000 0.313 22 V C -0.951 175.170 176.094 0.045 0.000 1.099 22 V CA -0.891 61.296 62.300 -0.188 0.000 0.971 22 V CB 1.100 32.722 31.823 -0.336 0.000 1.028 22 V HN 0.993 nan 8.190 nan 0.000 0.430 23 c N 0.978 119.574 118.600 -0.006 0.000 3.236 23 c HA 0.916 5.486 4.570 -0.000 0.000 0.376 23 c C 0.124 174.193 174.090 -0.036 0.000 2.349 23 c CA -0.019 56.343 56.329 0.056 0.000 1.235 23 c CB 2.104 44.697 42.510 0.138 0.000 2.754 23 c HN 1.165 nan 8.230 nan 0.000 0.443 24 S N -0.578 115.147 115.700 0.042 0.000 2.661 24 S HA 0.964 5.434 4.470 -0.000 0.000 0.285 24 S C -0.801 173.898 174.600 0.165 0.000 1.138 24 S CA -0.002 58.274 58.200 0.127 0.000 0.855 24 S CB 1.848 65.170 63.200 0.204 0.000 1.136 24 S HN 1.315 nan 8.310 nan 0.000 0.484 25 A N 1.130 124.125 122.820 0.292 0.000 2.536 25 A HA 0.862 5.182 4.320 -0.000 0.000 0.293 25 A C -1.760 176.000 177.584 0.293 0.000 1.119 25 A CA -0.724 51.445 52.037 0.220 0.000 0.654 25 A CB 1.325 20.403 19.000 0.130 0.000 1.291 25 A HN 0.690 nan 8.150 nan 0.000 0.439 26 N N -0.566 118.196 118.700 0.104 0.000 2.406 26 N HA 0.496 5.236 4.740 -0.000 0.000 0.283 26 N C -1.505 174.047 175.510 0.070 0.000 1.074 26 N CA -0.456 52.718 53.050 0.207 0.000 0.916 26 N CB 1.046 39.687 38.487 0.255 0.000 1.639 26 N HN 0.598 nan 8.380 nan 0.000 0.485 27 I N 2.711 123.353 120.570 0.120 0.000 2.587 27 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 27 I C 0.359 176.530 176.117 0.089 0.000 1.134 27 I CA -0.474 60.853 61.300 0.045 0.000 1.410 27 I CB 0.145 38.187 38.000 0.069 0.000 1.392 27 I HN 0.278 nan 8.210 nan 0.000 0.545 28 V N 3.651 123.620 119.914 0.091 0.000 2.667 28 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 28 V C 0.504 176.654 176.094 0.092 0.000 1.048 28 V CA -1.073 61.289 62.300 0.103 0.000 0.928 28 V CB 1.468 33.394 31.823 0.172 0.000 1.004 28 V HN 0.799 nan 8.190 nan 0.000 0.444 29 A N 3.735 126.589 122.820 0.056 0.000 2.566 29 A HA 0.568 4.888 4.320 -0.000 0.000 0.245 29 A C 0.670 178.346 177.584 0.154 0.000 1.056 29 A CA 0.782 52.856 52.037 0.061 0.000 0.757 29 A CB -0.791 18.225 19.000 0.028 0.000 0.979 29 A HN 2.119 nan 8.150 nan 0.000 0.508 30 S N 0.774 116.526 115.700 0.087 0.000 2.550 30 S HA 0.658 5.128 4.470 -0.000 0.000 0.270 30 S C 0.600 175.186 174.600 -0.022 0.000 1.145 30 S CA -0.140 58.088 58.200 0.047 0.000 0.852 30 S CB 1.296 64.491 63.200 -0.008 0.000 1.119 30 S HN 1.802 nan 8.310 nan 0.000 0.465 31 A N 2.205 124.982 122.820 -0.071 0.000 1.883 31 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 31 A C 1.829 179.372 177.584 -0.068 0.000 1.186 31 A CA 2.291 54.286 52.037 -0.069 0.000 0.624 31 A CB -1.358 17.584 19.000 -0.097 0.000 0.822 31 A HN 1.076 nan 8.150 nan 0.000 0.444 32 N N -1.232 117.412 118.700 -0.093 0.000 2.467 32 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 32 N C 0.439 175.917 175.510 -0.053 0.000 1.106 32 N CA 0.912 53.916 53.050 -0.076 0.000 0.892 32 N CB -0.528 37.898 38.487 -0.102 0.000 0.969 32 N HN 0.614 nan 8.380 nan 0.000 0.454 33 Q N -1.620 118.150 119.800 -0.050 0.000 2.468 33 Q HA -0.173 4.166 4.340 -0.000 0.000 0.256 33 Q C -0.456 175.506 176.000 -0.064 0.000 0.984 33 Q CA 1.094 56.871 55.803 -0.045 0.000 1.110 33 Q CB -2.119 26.600 28.738 -0.032 0.000 1.527 33 Q HN 0.457 nan 8.270 nan 0.000 0.535 34 S N -1.045 114.618 115.700 -0.062 0.000 2.900 34 S HA 0.125 4.595 4.470 -0.000 0.000 0.253 34 S C -0.129 174.433 174.600 -0.063 0.000 1.029 34 S CA -0.199 57.965 58.200 -0.060 0.000 1.096 34 S CB 1.242 64.429 63.200 -0.022 0.000 1.067 34 S HN 0.216 nan 8.310 nan 0.000 0.610 35 T N 3.066 117.585 114.554 -0.058 0.000 2.771 35 T HA 0.556 4.906 4.350 -0.000 0.000 0.281 35 T C -0.148 174.549 174.700 -0.005 0.000 0.982 35 T CA -0.504 61.584 62.100 -0.021 0.000 0.978 35 T CB 1.549 70.407 68.868 -0.017 0.000 0.930 35 T HN 0.178 nan 8.240 nan 0.000 0.447 36 V N 0.831 120.724 119.914 -0.036 0.000 2.513 36 V HA 0.965 5.085 4.120 -0.000 0.000 0.299 36 V C 0.059 176.201 176.094 0.079 0.000 1.035 36 V CA -1.405 60.833 62.300 -0.103 0.000 0.889 36 V CB 1.118 32.636 31.823 -0.508 0.000 0.988 36 V HN 0.989 nan 8.190 nan 0.000 0.440 37 A N 3.180 126.062 122.820 0.103 0.000 2.331 37 A HA 0.833 5.152 4.320 -0.000 0.000 0.283 37 A C 0.228 177.742 177.584 -0.116 0.000 1.142 37 A CA 0.234 52.246 52.037 -0.043 0.000 0.812 37 A CB 1.141 20.203 19.000 0.104 0.000 1.074 37 A HN 1.429 nan 8.150 nan 0.000 0.497 38 T N -0.263 114.152 114.554 -0.232 0.000 2.645 38 T HA 0.634 4.984 4.350 -0.000 0.000 0.300 38 T C -0.623 173.934 174.700 -0.237 0.000 1.210 38 T CA 0.271 62.281 62.100 -0.151 0.000 1.034 38 T CB 0.891 69.741 68.868 -0.030 0.000 1.537 38 T HN 1.647 nan 8.240 nan 0.000 0.492 39 A N 0.091 122.737 122.820 -0.290 0.000 2.316 39 A HA 0.635 4.955 4.320 -0.000 0.000 0.284 39 A C 1.532 178.782 177.584 -0.556 0.000 1.115 39 A CA 0.278 52.053 52.037 -0.437 0.000 0.812 39 A CB 0.247 18.880 19.000 -0.612 0.000 1.064 39 A HN 1.096 nan 8.150 nan 0.000 0.489 40 G N 0.664 109.050 108.800 -0.689 0.000 2.469 40 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 40 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 40 G C 1.283 175.608 174.900 -0.958 0.000 1.150 40 G CA 1.397 45.982 45.100 -0.858 0.000 0.763 40 G HN 1.067 nan 8.290 nan 0.000 0.561 41 H N -0.781 117.560 119.070 -1.216 0.000 2.545 41 H HA 0.016 4.572 4.556 -0.000 0.000 0.282 41 H C 1.760 176.935 175.328 -0.255 0.000 1.020 41 H CA 1.074 56.763 56.048 -0.599 0.000 1.243 41 H CB -0.666 28.770 29.762 -0.543 0.000 1.377 41 H HN 0.313 nan 8.280 nan 0.000 0.581 42 c N 1.040 119.275 118.600 -0.608 0.000 2.539 42 c HA 0.066 4.635 4.570 -0.000 0.000 0.268 42 c C 1.881 175.612 174.090 -0.600 0.000 1.395 42 c CA 0.232 56.233 56.329 -0.548 0.000 1.757 42 c CB -0.725 41.569 42.510 -0.361 0.000 1.851 42 c HN 0.728 nan 8.230 nan 0.000 0.545 43 L N -3.883 117.176 121.223 -0.272 0.000 3.217 43 L HA 0.536 4.875 4.340 -0.000 0.000 0.288 43 L C 0.109 177.082 176.870 0.171 0.000 1.202 43 L CA 0.544 55.343 54.840 -0.068 0.000 1.027 43 L CB -0.719 41.289 42.059 -0.086 0.000 1.427 43 L HN 0.253 nan 8.230 nan 0.000 0.600 44 H N 0.091 119.196 119.070 0.058 0.000 3.046 44 H HA 0.296 4.851 4.556 -0.000 0.000 0.363 44 H C -0.614 174.861 175.328 0.245 0.000 1.203 44 H CA -0.269 55.834 56.048 0.092 0.000 1.169 44 H CB 2.280 32.045 29.762 0.006 0.000 1.851 44 H HN -0.065 nan 8.280 nan 0.000 0.546 45 D N 2.348 122.573 120.400 -0.291 0.000 2.219 45 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 45 D C 1.267 177.572 176.300 0.009 0.000 0.970 45 D CA 1.625 55.579 54.000 -0.076 0.000 0.851 45 D CB 0.096 40.758 40.800 -0.231 0.000 0.943 45 D HN 0.880 nan 8.370 nan 0.000 0.488 46 G N 0.692 109.489 108.800 -0.006 0.000 2.757 46 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.638 46 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.638 46 G C -0.241 174.451 174.900 -0.346 0.000 1.344 46 G CA -0.356 44.346 45.100 -0.663 0.000 0.855 46 G HN 0.159 nan 8.290 nan 0.000 0.537 47 N N -0.478 117.972 118.700 -0.416 0.000 2.689 47 N HA 0.066 4.806 4.740 -0.000 0.000 0.263 47 N C 1.727 177.150 175.510 -0.145 0.000 0.987 47 N CA 2.850 55.752 53.050 -0.246 0.000 0.782 47 N CB -1.003 37.362 38.487 -0.204 0.000 0.903 47 N HN 2.534 nan 8.380 nan 0.000 0.547 48 G N -2.665 106.071 108.800 -0.105 0.000 2.166 48 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 48 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 48 G C 0.810 175.693 174.900 -0.029 0.000 0.986 48 G CA 0.709 45.774 45.100 -0.057 0.000 0.683 48 G HN 0.893 nan 8.290 nan 0.000 0.527 49 G N -0.586 108.174 108.800 -0.067 0.000 2.485 49 G HA2 0.566 4.525 3.960 -0.000 0.000 0.260 49 G HA3 0.566 4.525 3.960 -0.000 0.000 0.260 49 G C 0.424 175.137 174.900 -0.312 0.000 1.459 49 G CA 0.281 45.260 45.100 -0.202 0.000 1.060 49 G HN 0.986 nan 8.290 nan 0.000 0.546 50 Q N -1.192 118.402 119.800 -0.343 0.000 2.193 50 Q HA 0.504 4.844 4.340 -0.000 0.000 0.246 50 Q C -1.101 174.638 176.000 -0.435 0.000 0.959 50 Q CA -0.728 54.926 55.803 -0.248 0.000 0.904 50 Q CB 1.414 30.134 28.738 -0.030 0.000 1.238 50 Q HN 0.320 nan 8.270 nan 0.000 0.469 51 F N 0.663 120.596 119.950 -0.029 0.000 2.450 51 F HA 0.323 4.850 4.527 -0.000 0.000 0.339 51 F C 0.965 176.802 175.800 0.062 0.000 1.146 51 F CA -0.148 57.883 58.000 0.051 0.000 1.267 51 F CB 0.599 39.671 39.000 0.119 0.000 1.178 51 F HN 0.733 nan 8.300 nan 0.000 0.585 52 A N 3.297 126.299 122.820 0.302 0.000 2.507 52 A HA 0.337 4.657 4.320 -0.000 0.000 0.235 52 A C 0.201 177.994 177.584 0.349 0.000 1.070 52 A CA -0.223 52.013 52.037 0.332 0.000 0.768 52 A CB 0.214 19.374 19.000 0.268 0.000 1.011 52 A HN 0.828 nan 8.150 nan 0.000 0.502 53 R N 0.752 121.467 120.500 0.359 0.000 2.732 53 R HA 0.368 4.708 4.340 -0.000 0.000 0.278 53 R C -0.389 176.100 176.300 0.315 0.000 0.976 53 R CA -0.921 55.350 56.100 0.285 0.000 0.963 53 R CB 0.745 31.171 30.300 0.210 0.000 1.150 53 R HN 0.831 nan 8.270 nan 0.000 0.478 54 N N 1.090 119.943 118.700 0.255 0.000 2.727 54 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 54 N C -0.815 174.893 175.510 0.330 0.000 1.048 54 N CA 0.804 53.997 53.050 0.239 0.000 0.714 54 N CB -1.190 37.395 38.487 0.162 0.000 0.959 54 N HN 0.515 nan 8.380 nan 0.000 0.544 55 F N 0.675 120.768 119.950 0.240 0.000 2.533 55 F HA 0.217 4.744 4.527 -0.000 0.000 0.378 55 F C 0.358 176.318 175.800 0.266 0.000 1.070 55 F CA -0.171 57.993 58.000 0.274 0.000 1.172 55 F CB 0.525 39.636 39.000 0.185 0.000 1.085 55 F HN -0.109 nan 8.300 nan 0.000 0.552 56 V N 8.278 128.275 119.914 0.138 0.000 2.588 56 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 56 V C -0.832 175.404 176.094 0.237 0.000 1.042 56 V CA -0.984 61.472 62.300 0.259 0.000 0.877 56 V CB 1.765 33.715 31.823 0.212 0.000 0.996 56 V HN 0.632 nan 8.190 nan 0.000 0.425 57 F N 3.861 123.959 119.950 0.247 0.000 2.458 57 F HA 0.778 5.305 4.527 -0.000 0.000 0.336 57 F C 0.241 176.227 175.800 0.311 0.000 1.114 57 F CA -0.545 57.589 58.000 0.224 0.000 0.987 57 F CB 1.352 40.532 39.000 0.300 0.000 1.130 57 F HN 0.539 nan 8.300 nan 0.000 0.458 58 A N 8.068 130.635 122.820 -0.423 0.000 2.508 58 A HA 0.539 4.859 4.320 -0.000 0.000 0.336 58 A C -2.828 174.416 177.584 -0.567 0.000 1.360 58 A CA -1.805 50.091 52.037 -0.235 0.000 0.841 58 A CB -0.259 18.851 19.000 0.182 0.000 1.136 58 A HN 0.452 nan 8.150 nan 0.000 0.489 59 P HA 0.267 nan 4.420 nan 0.000 0.268 59 P C 0.666 177.965 177.300 -0.001 0.000 1.204 59 P CA 1.288 64.181 63.100 -0.345 0.000 0.768 59 P CB 1.073 32.716 31.700 -0.095 0.000 0.842 60 A N 1.794 124.656 122.820 0.070 0.000 2.860 60 A HA -0.276 4.043 4.320 -0.000 0.000 0.267 60 A C 0.266 177.962 177.584 0.186 0.000 1.421 60 A CA 0.429 52.567 52.037 0.168 0.000 0.831 60 A CB -2.942 16.198 19.000 0.234 0.000 1.041 60 A HN 0.581 nan 8.150 nan 0.000 0.623 61 Y N 0.580 120.883 120.300 0.004 0.000 2.811 61 Y HA 0.319 4.869 4.550 -0.000 0.000 0.334 61 Y C 0.539 176.526 175.900 0.146 0.000 1.247 61 Y CA 1.563 59.639 58.100 -0.042 0.000 1.526 61 Y CB 0.400 38.629 38.460 -0.384 0.000 1.284 61 Y HN 0.452 nan 8.280 nan 0.000 0.586 62 D N 5.079 125.354 120.400 -0.209 0.000 2.351 62 D HA 0.100 4.740 4.640 -0.000 0.000 0.235 62 D C -1.240 175.036 176.300 -0.040 0.000 1.331 62 D CA -0.457 53.563 54.000 0.034 0.000 0.959 62 D CB -0.482 40.389 40.800 0.118 0.000 1.432 62 D HN 0.597 nan 8.370 nan 0.000 0.544 63 Y N 0.949 121.185 120.300 -0.106 0.000 3.721 63 Y HA -0.138 4.412 4.550 -0.000 0.000 0.218 63 Y C 0.891 176.611 175.900 -0.299 0.000 1.188 63 Y CA 1.524 59.578 58.100 -0.077 0.000 1.607 63 Y CB -1.112 37.349 38.460 0.002 0.000 1.496 63 Y HN 0.709 nan 8.280 nan 0.000 0.626 64 G N -0.703 107.560 108.800 -0.896 0.000 2.351 64 G HA2 0.260 4.220 3.960 -0.000 0.000 0.353 64 G HA3 0.260 4.220 3.960 -0.000 0.000 0.353 64 G C -0.631 173.761 174.900 -0.847 0.000 1.358 64 G CA -0.699 43.969 45.100 -0.720 0.000 0.995 64 G HN 0.518 nan 8.290 nan 0.000 0.611 65 E N -0.342 119.676 120.200 -0.304 0.000 2.436 65 E HA 0.446 4.796 4.350 -0.000 0.000 0.262 65 E C 0.934 177.472 176.600 -0.103 0.000 1.063 65 E CA 0.276 56.617 56.400 -0.098 0.000 0.944 65 E CB 0.798 30.507 29.700 0.014 0.000 0.950 65 E HN 1.028 nan 8.360 nan 0.000 0.444 66 S N 1.274 116.962 115.700 -0.021 0.000 2.694 66 S HA 0.058 4.528 4.470 -0.000 0.000 0.278 66 S C 0.963 175.535 174.600 -0.047 0.000 1.152 66 S CA -0.202 57.983 58.200 -0.026 0.000 1.010 66 S CB 1.289 64.516 63.200 0.045 0.000 1.104 66 S HN 0.739 nan 8.310 nan 0.000 0.547 67 E N 0.041 120.151 120.200 -0.150 0.000 2.267 67 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 67 E C 1.473 177.995 176.600 -0.130 0.000 0.998 67 E CA 1.453 57.749 56.400 -0.173 0.000 0.830 67 E CB -0.375 29.182 29.700 -0.239 0.000 0.751 67 E HN 0.710 nan 8.360 nan 0.000 0.491 68 H N -0.635 118.508 119.070 0.122 0.000 2.546 68 H HA 0.164 4.720 4.556 -0.000 0.000 0.277 68 H C 1.391 176.922 175.328 0.337 0.000 1.004 68 H CA 0.840 57.023 56.048 0.224 0.000 1.231 68 H CB -0.267 29.614 29.762 0.199 0.000 1.382 68 H HN 0.269 nan 8.280 nan 0.000 0.580 69 G N 0.361 109.320 108.800 0.264 0.000 2.642 69 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.231 69 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.231 69 G C -0.183 174.847 174.900 0.217 0.000 1.338 69 G CA 0.107 45.298 45.100 0.152 0.000 0.883 69 G HN 0.606 nan 8.290 nan 0.000 0.570 70 V N -4.085 115.850 119.914 0.035 0.000 2.769 70 V HA 0.916 5.036 4.120 -0.000 0.000 0.312 70 V C -0.941 175.119 176.094 -0.056 0.000 1.061 70 V CA -1.270 61.108 62.300 0.131 0.000 0.931 70 V CB 2.004 33.866 31.823 0.065 0.000 1.010 70 V HN 1.182 nan 8.190 nan 0.000 0.433 71 W N 2.184 123.590 121.300 0.177 0.000 2.619 71 W HA 0.835 5.495 4.660 -0.000 0.000 0.327 71 W C 0.204 176.875 176.519 0.254 0.000 1.027 71 W CA -0.334 57.143 57.345 0.220 0.000 1.233 71 W CB 2.066 31.705 29.460 0.299 0.000 1.370 71 W HN 0.975 nan 8.180 nan 0.000 0.453 72 A N 2.254 125.271 122.820 0.328 0.000 2.340 72 A HA 0.817 5.136 4.320 -0.000 0.000 0.268 72 A C 0.114 177.889 177.584 0.319 0.000 1.100 72 A CA -0.426 51.788 52.037 0.294 0.000 0.803 72 A CB 0.343 19.444 19.000 0.169 0.000 1.043 72 A HN 0.791 nan 8.150 nan 0.000 0.488 73 A N 0.851 123.864 122.820 0.321 0.000 2.354 73 A HA 0.505 4.825 4.320 -0.000 0.000 0.269 73 A C 0.605 178.240 177.584 0.085 0.000 1.109 73 A CA -0.182 51.963 52.037 0.180 0.000 0.800 73 A CB 0.176 19.217 19.000 0.068 0.000 1.045 73 A HN 0.914 nan 8.150 nan 0.000 0.489 74 E N 0.540 120.755 120.200 0.025 0.000 2.290 74 E HA 0.062 4.412 4.350 -0.000 0.000 0.199 74 E C -0.529 176.022 176.600 -0.082 0.000 0.912 74 E CA 0.492 56.885 56.400 -0.011 0.000 0.924 74 E CB 0.349 30.050 29.700 0.002 0.000 0.901 74 E HN 0.790 nan 8.360 nan 0.000 0.487 75 E N 0.854 120.980 120.200 -0.124 0.000 2.246 75 E HA 0.345 4.695 4.350 -0.000 0.000 0.266 75 E C -1.279 175.173 176.600 -0.246 0.000 0.880 75 E CA -0.133 56.151 56.400 -0.193 0.000 0.762 75 E CB 2.096 31.692 29.700 -0.173 0.000 1.180 75 E HN -0.026 nan 8.360 nan 0.000 0.416 76 L N 2.885 123.894 121.223 -0.358 0.000 2.264 76 L HA 0.523 4.862 4.340 -0.000 0.000 0.289 76 L C -0.714 176.040 176.870 -0.193 0.000 1.044 76 L CA -1.033 53.605 54.840 -0.336 0.000 0.807 76 L CB 0.954 42.797 42.059 -0.361 0.000 1.192 76 L HN 0.284 nan 8.230 nan 0.000 0.425 77 V N 2.347 122.248 119.914 -0.022 0.000 2.305 77 V HA 0.258 4.378 4.120 -0.000 0.000 0.275 77 V C 0.183 176.385 176.094 0.181 0.000 1.020 77 V CA -0.457 61.916 62.300 0.123 0.000 0.811 77 V CB 1.205 33.114 31.823 0.145 0.000 1.031 77 V HN 0.757 nan 8.190 nan 0.000 0.439 78 T N 2.894 117.577 114.554 0.214 0.000 2.909 78 T HA 0.355 4.705 4.350 -0.000 0.000 0.286 78 T C 0.655 175.403 174.700 0.079 0.000 1.002 78 T CA -0.270 61.905 62.100 0.126 0.000 1.074 78 T CB 1.391 70.321 68.868 0.104 0.000 0.984 78 T HN 0.828 nan 8.240 nan 0.000 0.495 79 S N 1.394 117.098 115.700 0.007 0.000 2.568 79 S HA 0.270 4.740 4.470 -0.000 0.000 0.282 79 S C 1.586 176.141 174.600 -0.075 0.000 1.338 79 S CA -0.316 57.858 58.200 -0.043 0.000 1.045 79 S CB 0.549 63.572 63.200 -0.295 0.000 0.873 79 S HN 0.819 nan 8.310 nan 0.000 0.516 80 A N 2.223 124.981 122.820 -0.104 0.000 1.930 80 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 80 A C 1.987 179.463 177.584 -0.179 0.000 1.175 80 A CA 1.479 53.430 52.037 -0.143 0.000 0.627 80 A CB -0.951 17.968 19.000 -0.136 0.000 0.815 80 A HN 0.910 nan 8.150 nan 0.000 0.443 81 E N -0.824 119.260 120.200 -0.193 0.000 2.106 81 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 81 E C 1.730 178.241 176.600 -0.149 0.000 0.984 81 E CA 0.994 57.289 56.400 -0.174 0.000 0.806 81 E CB -0.318 29.260 29.700 -0.203 0.000 0.750 81 E HN 0.817 nan 8.360 nan 0.000 0.458 82 W N 1.454 122.599 121.300 -0.258 0.000 2.354 82 W HA -0.190 4.470 4.660 -0.000 0.000 0.315 82 W C 2.145 178.499 176.519 -0.274 0.000 1.206 82 W CA 1.839 59.013 57.345 -0.286 0.000 1.290 82 W CB -0.336 28.929 29.460 -0.326 0.000 1.152 82 W HN 0.166 nan 8.180 nan 0.000 0.489 83 A N 1.029 123.591 122.820 -0.431 0.000 1.940 83 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 83 A C 1.838 179.133 177.584 -0.481 0.000 1.176 83 A CA 1.883 53.508 52.037 -0.687 0.000 0.631 83 A CB -1.103 17.474 19.000 -0.706 0.000 0.814 83 A HN 0.481 nan 8.150 nan 0.000 0.446 84 N N -1.205 117.276 118.700 -0.364 0.000 2.336 84 N HA 0.006 4.746 4.740 -0.000 0.000 0.177 84 N C 1.250 176.597 175.510 -0.272 0.000 1.018 84 N CA 0.915 53.808 53.050 -0.262 0.000 0.878 84 N CB 0.081 38.451 38.487 -0.194 0.000 0.997 84 N HN 0.504 nan 8.380 nan 0.000 0.433 85 R N -0.734 119.564 120.500 -0.337 0.000 2.541 85 R HA 0.184 4.524 4.340 -0.000 0.000 0.332 85 R C 0.461 176.509 176.300 -0.421 0.000 0.951 85 R CA 0.202 56.126 56.100 -0.293 0.000 1.136 85 R CB 1.106 31.296 30.300 -0.182 0.000 1.449 85 R HN 0.028 nan 8.270 nan 0.000 0.531 86 G N 2.631 110.956 108.800 -0.790 0.000 2.305 86 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.287 86 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.287 86 G C -0.489 174.054 174.900 -0.595 0.000 1.036 86 G CA 0.603 44.921 45.100 -1.303 0.000 0.887 86 G HN 0.346 nan 8.290 nan 0.000 0.505 87 D N -0.677 119.579 120.400 -0.240 0.000 2.344 87 D HA 0.314 4.954 4.640 -0.000 0.000 0.253 87 D C 1.262 177.679 176.300 0.195 0.000 1.255 87 D CA -0.745 53.285 54.000 0.050 0.000 0.894 87 D CB -0.130 40.727 40.800 0.096 0.000 1.067 87 D HN 0.135 nan 8.370 nan 0.000 0.492 88 F N 1.919 122.007 119.950 0.230 0.000 2.451 88 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 88 F C 2.153 178.027 175.800 0.123 0.000 1.101 88 F CA 0.613 58.731 58.000 0.196 0.000 1.436 88 F CB 0.047 39.068 39.000 0.035 0.000 1.074 88 F HN 0.461 nan 8.300 nan 0.000 0.553 89 E N -0.983 119.342 120.200 0.209 0.000 2.333 89 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 89 E C 0.496 176.948 176.600 -0.246 0.000 1.007 89 E CA 0.849 57.256 56.400 0.012 0.000 0.845 89 E CB -0.150 29.525 29.700 -0.041 0.000 0.766 89 E HN 0.529 nan 8.360 nan 0.000 0.507 90 H N -0.221 118.886 119.070 0.061 0.000 2.562 90 H HA 0.084 4.640 4.556 -0.000 0.000 0.249 90 H C -0.475 174.511 175.328 -0.570 0.000 1.195 90 H CA -0.192 55.677 56.048 -0.299 0.000 0.938 90 H CB 0.188 29.782 29.762 -0.280 0.000 1.891 90 H HN -0.013 nan 8.280 nan 0.000 0.595 91 D N 1.773 122.045 120.400 -0.213 0.000 2.801 91 D HA 0.025 4.665 4.640 -0.000 0.000 0.232 91 D C -0.295 175.815 176.300 -0.317 0.000 1.128 91 D CA -0.170 53.586 54.000 -0.407 0.000 1.003 91 D CB -0.804 39.813 40.800 -0.305 0.000 1.110 91 D HN 0.398 nan 8.370 nan 0.000 0.477 92 Y N -1.108 119.083 120.300 -0.181 0.000 2.581 92 Y HA 0.842 5.392 4.550 -0.000 0.000 0.345 92 Y C -0.749 174.967 175.900 -0.306 0.000 1.036 92 Y CA -1.560 56.402 58.100 -0.229 0.000 1.042 92 Y CB 1.111 39.508 38.460 -0.106 0.000 1.289 92 Y HN 0.050 nan 8.280 nan 0.000 0.471 93 A N 1.221 123.866 122.820 -0.293 0.000 2.540 93 A HA 0.798 5.117 4.320 -0.000 0.000 0.291 93 A C -2.432 174.714 177.584 -0.730 0.000 1.083 93 A CA -0.954 50.890 52.037 -0.322 0.000 0.650 93 A CB 0.944 19.821 19.000 -0.206 0.000 1.292 93 A HN 0.669 nan 8.150 nan 0.000 0.435 94 F N -0.415 119.529 119.950 -0.009 0.000 2.578 94 F HA 0.731 5.258 4.527 -0.000 0.000 0.311 94 F C 0.487 176.191 175.800 -0.161 0.000 1.094 94 F CA -0.194 57.774 58.000 -0.053 0.000 0.923 94 F CB 2.557 41.550 39.000 -0.011 0.000 1.230 94 F HN 0.882 nan 8.300 nan 0.000 0.450 95 A N 1.999 124.773 122.820 -0.077 0.000 2.318 95 A HA 0.792 5.112 4.320 -0.000 0.000 0.324 95 A C -1.274 176.240 177.584 -0.118 0.000 1.170 95 A CA -0.717 51.166 52.037 -0.256 0.000 0.810 95 A CB 1.042 19.658 19.000 -0.640 0.000 1.198 95 A HN 0.545 nan 8.150 nan 0.000 0.484 96 V N 4.440 124.283 119.914 -0.118 0.000 2.350 96 V HA 0.296 4.416 4.120 -0.000 0.000 0.276 96 V C 0.104 176.186 176.094 -0.019 0.000 1.028 96 V CA -0.131 62.124 62.300 -0.075 0.000 0.860 96 V CB 0.618 32.376 31.823 -0.109 0.000 0.990 96 V HN 0.766 nan 8.190 nan 0.000 0.453 97 L N 3.952 125.202 121.223 0.044 0.000 2.416 97 L HA 0.506 4.845 4.340 -0.000 0.000 0.262 97 L C 0.917 177.907 176.870 0.199 0.000 1.093 97 L CA -0.741 54.201 54.840 0.171 0.000 0.801 97 L CB 0.904 43.121 42.059 0.264 0.000 1.191 97 L HN 0.769 nan 8.230 nan 0.000 0.459 98 E N 0.006 120.370 120.200 0.273 0.000 2.438 98 E HA 0.096 4.446 4.350 -0.000 0.000 0.261 98 E C -0.967 175.847 176.600 0.357 0.000 1.103 98 E CA -0.369 56.176 56.400 0.242 0.000 0.959 98 E CB 0.383 30.195 29.700 0.186 0.000 0.958 98 E HN 0.438 nan 8.360 nan 0.000 0.447 99 T N 1.839 116.540 114.554 0.244 0.000 2.855 99 T HA 0.293 4.643 4.350 -0.000 0.000 0.281 99 T C -0.520 174.289 174.700 0.181 0.000 1.007 99 T CA -0.884 61.386 62.100 0.284 0.000 1.009 99 T CB 1.040 70.007 68.868 0.165 0.000 0.983 99 T HN 0.327 nan 8.240 nan 0.000 0.455 100 K N 1.812 122.322 120.400 0.182 0.000 2.347 100 K HA 0.477 4.797 4.320 -0.000 0.000 0.262 100 K C 0.871 177.505 176.600 0.057 0.000 1.052 100 K CA -0.529 55.771 56.287 0.021 0.000 0.946 100 K CB 1.136 33.543 32.500 -0.155 0.000 1.220 100 K HN 0.928 nan 8.250 nan 0.000 0.450 101 G N 2.199 111.022 108.800 0.038 0.000 2.395 101 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.300 101 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.300 101 G C 0.829 175.763 174.900 0.057 0.000 0.998 101 G CA 0.683 45.805 45.100 0.038 0.000 1.046 101 G HN 1.024 nan 8.290 nan 0.000 0.513 102 G N -2.139 106.704 108.800 0.072 0.000 2.241 102 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.244 102 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.244 102 G C 0.498 175.461 174.900 0.104 0.000 0.998 102 G CA 0.673 45.818 45.100 0.074 0.000 0.621 102 G HN 1.682 nan 8.290 nan 0.000 0.519 103 T N 2.959 117.603 114.554 0.149 0.000 2.723 103 T HA 0.525 4.875 4.350 -0.000 0.000 0.297 103 T C 0.850 175.732 174.700 0.303 0.000 0.925 103 T CA 0.535 62.760 62.100 0.208 0.000 1.030 103 T CB 1.186 70.204 68.868 0.250 0.000 0.905 103 T HN 0.838 nan 8.240 nan 0.000 0.502 104 T N 0.235 114.893 114.554 0.173 0.000 2.828 104 T HA 0.228 4.578 4.350 -0.000 0.000 0.290 104 T C 1.602 176.219 174.700 -0.137 0.000 1.019 104 T CA -0.818 61.336 62.100 0.089 0.000 1.031 104 T CB 1.074 69.949 68.868 0.013 0.000 1.001 104 T HN 0.213 nan 8.240 nan 0.000 0.531 105 V N 1.284 120.884 119.914 -0.524 0.000 2.407 105 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 105 V C 2.754 178.584 176.094 -0.440 0.000 1.055 105 V CA 1.932 63.612 62.300 -1.034 0.000 1.049 105 V CB -0.861 30.312 31.823 -1.083 0.000 0.662 105 V HN 0.930 nan 8.190 nan 0.000 0.455 106 Q N -0.986 118.676 119.800 -0.230 0.000 2.084 106 Q HA -0.280 4.059 4.340 -0.000 0.000 0.202 106 Q C 2.281 178.238 176.000 -0.073 0.000 0.978 106 Q CA 2.058 57.790 55.803 -0.119 0.000 0.844 106 Q CB -0.148 28.549 28.738 -0.069 0.000 0.898 106 Q HN 0.711 nan 8.270 nan 0.000 0.426 107 Q N 0.098 119.872 119.800 -0.042 0.000 2.119 107 Q HA -0.232 4.107 4.340 -0.000 0.000 0.201 107 Q C 2.074 178.106 176.000 0.053 0.000 0.972 107 Q CA 1.419 57.233 55.803 0.018 0.000 0.847 107 Q CB 0.000 28.768 28.738 0.050 0.000 0.903 107 Q HN 0.205 nan 8.270 nan 0.000 0.433 108 Q N 0.284 120.124 119.800 0.066 0.000 2.016 108 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 108 Q C 1.858 177.920 176.000 0.102 0.000 0.978 108 Q CA 1.772 57.680 55.803 0.175 0.000 0.833 108 Q CB -0.228 28.728 28.738 0.363 0.000 0.895 108 Q HN 0.209 nan 8.270 nan 0.000 0.427 109 V N -0.613 119.235 119.914 -0.110 0.000 2.488 109 V HA 0.095 4.215 4.120 -0.000 0.000 0.246 109 V C 1.641 177.639 176.094 -0.161 0.000 1.046 109 V CA 1.350 63.423 62.300 -0.379 0.000 1.053 109 V CB -0.649 30.956 31.823 -0.363 0.000 0.679 109 V HN 0.685 nan 8.190 nan 0.000 0.458 110 G N -0.015 108.750 108.800 -0.058 0.000 2.157 110 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.248 110 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.248 110 G C 0.340 175.237 174.900 -0.006 0.000 0.979 110 G CA 0.507 45.602 45.100 -0.007 0.000 0.650 110 G HN 0.783 nan 8.290 nan 0.000 0.529 111 T N -1.231 113.316 114.554 -0.011 0.000 2.885 111 T HA 0.846 5.195 4.350 -0.000 0.000 0.322 111 T C -1.003 173.690 174.700 -0.011 0.000 1.387 111 T CA 0.769 62.868 62.100 -0.001 0.000 1.041 111 T CB 1.432 70.332 68.868 0.053 0.000 1.287 111 T HN 1.926 nan 8.240 nan 0.000 0.491 112 A N 2.111 124.880 122.820 -0.085 0.000 2.549 112 A HA 0.755 5.075 4.320 -0.000 0.000 0.297 112 A C -0.454 177.001 177.584 -0.215 0.000 1.061 112 A CA -0.686 51.288 52.037 -0.106 0.000 0.690 112 A CB 1.792 20.768 19.000 -0.039 0.000 1.287 112 A HN 0.763 nan 8.150 nan 0.000 0.402 113 S N 2.810 118.366 115.700 -0.240 0.000 2.548 113 S HA 0.517 4.987 4.470 -0.000 0.000 0.277 113 S C -2.374 172.182 174.600 -0.075 0.000 1.315 113 S CA -0.624 57.457 58.200 -0.200 0.000 1.050 113 S CB 0.473 63.674 63.200 0.002 0.000 0.918 113 S HN 0.561 nan 8.310 nan 0.000 0.497 114 P HA 0.287 nan 4.420 nan 0.000 0.270 114 P C -0.607 176.644 177.300 -0.081 0.000 1.223 114 P CA -0.294 62.765 63.100 -0.069 0.000 0.785 114 P CB 0.483 32.145 31.700 -0.063 0.000 0.923 115 I N 0.196 120.655 120.570 -0.185 0.000 2.582 115 I HA 0.686 4.855 4.170 -0.000 0.000 0.292 115 I C -1.301 174.496 176.117 -0.533 0.000 1.066 115 I CA -0.856 60.239 61.300 -0.342 0.000 1.053 115 I CB 1.646 39.379 38.000 -0.444 0.000 1.241 115 I HN 0.360 nan 8.210 nan 0.000 0.421 116 A N 6.314 128.759 122.820 -0.625 0.000 2.413 116 A HA 0.901 5.221 4.320 -0.000 0.000 0.307 116 A C -1.712 175.401 177.584 -0.786 0.000 1.087 116 A CA -0.362 51.354 52.037 -0.536 0.000 0.750 116 A CB 1.118 20.000 19.000 -0.196 0.000 1.296 116 A HN 0.592 nan 8.150 nan 0.000 0.423 117 F N -0.067 119.888 119.950 0.008 0.000 2.629 117 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 117 F C 0.720 176.521 175.800 0.003 0.000 1.081 117 F CA -0.834 57.157 58.000 -0.014 0.000 0.954 117 F CB 1.301 40.265 39.000 -0.060 0.000 1.337 117 F HN 0.576 nan 8.300 nan 0.000 0.474 118 N N 1.214 120.027 118.700 0.188 0.000 2.727 118 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 118 N C -0.836 174.805 175.510 0.218 0.000 1.048 118 N CA 0.445 53.642 53.050 0.245 0.000 0.714 118 N CB -0.615 38.005 38.487 0.223 0.000 0.959 118 N HN 0.517 nan 8.380 nan 0.000 0.544 119 Q N -0.351 119.556 119.800 0.179 0.000 2.193 119 Q HA 0.521 4.860 4.340 -0.000 0.000 0.246 119 Q C -1.928 174.231 176.000 0.265 0.000 0.959 119 Q CA -1.419 54.483 55.803 0.165 0.000 0.904 119 Q CB 0.384 29.177 28.738 0.091 0.000 1.238 119 Q HN 0.089 nan 8.270 nan 0.000 0.469 120 P HA 0.063 nan 4.420 nan 0.000 0.268 120 P C -0.342 177.112 177.300 0.258 0.000 1.208 120 P CA 0.162 63.376 63.100 0.191 0.000 0.777 120 P CB 0.570 32.338 31.700 0.114 0.000 0.875 121 R N 1.023 121.662 120.500 0.232 0.000 2.679 121 R HA 0.409 4.749 4.340 -0.000 0.000 0.269 121 R C 1.131 177.541 176.300 0.182 0.000 1.076 121 R CA 0.504 56.745 56.100 0.236 0.000 1.160 121 R CB -0.172 30.208 30.300 0.134 0.000 1.054 121 R HN 0.831 nan 8.270 nan 0.000 0.507 122 G N 0.753 109.678 108.800 0.208 0.000 2.147 122 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 122 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 122 G C 0.012 174.982 174.900 0.117 0.000 1.005 122 G CA -0.214 44.978 45.100 0.153 0.000 0.713 122 G HN 0.432 nan 8.290 nan 0.000 0.515 123 Q N -1.248 118.616 119.800 0.106 0.000 2.318 123 Q HA 0.419 4.759 4.340 -0.000 0.000 0.222 123 Q C -0.041 175.874 176.000 -0.141 0.000 1.003 123 Q CA -0.634 55.127 55.803 -0.070 0.000 0.936 123 Q CB 0.930 29.517 28.738 -0.251 0.000 1.204 123 Q HN 0.410 nan 8.270 nan 0.000 0.524 124 Y N 0.560 120.699 120.300 -0.269 0.000 2.319 124 Y HA 0.189 4.738 4.550 -0.000 0.000 0.328 124 Y C -1.088 174.578 175.900 -0.390 0.000 1.133 124 Y CA 0.063 58.039 58.100 -0.207 0.000 1.265 124 Y CB 0.439 38.832 38.460 -0.111 0.000 1.218 124 Y HN 0.399 nan 8.280 nan 0.000 0.508 125 Y N 1.791 121.869 120.300 -0.370 0.000 2.536 125 Y HA 0.488 5.038 4.550 -0.000 0.000 0.347 125 Y C -0.303 175.404 175.900 -0.323 0.000 1.000 125 Y CA -1.031 56.913 58.100 -0.261 0.000 1.051 125 Y CB 2.253 40.423 38.460 -0.482 0.000 1.259 125 Y HN 0.390 nan 8.280 nan 0.000 0.468 126 S N 1.644 117.402 115.700 0.098 0.000 2.530 126 S HA 0.774 5.244 4.470 -0.000 0.000 0.322 126 S C -0.736 173.753 174.600 -0.185 0.000 1.085 126 S CA -0.750 57.400 58.200 -0.084 0.000 1.096 126 S CB 0.882 64.343 63.200 0.435 0.000 0.988 126 S HN 0.689 nan 8.310 nan 0.000 0.466 127 A N 3.245 125.645 122.820 -0.700 0.000 2.324 127 A HA 0.860 5.180 4.320 -0.000 0.000 0.330 127 A C -1.428 175.757 177.584 -0.664 0.000 1.165 127 A CA -0.503 51.181 52.037 -0.588 0.000 0.813 127 A CB 0.591 19.049 19.000 -0.904 0.000 1.197 127 A HN 0.730 nan 8.150 nan 0.000 0.484 128 Y N 0.061 120.272 120.300 -0.149 0.000 2.545 128 Y HA 0.730 5.280 4.550 -0.000 0.000 0.348 128 Y C 0.742 176.589 175.900 -0.088 0.000 1.002 128 Y CA 0.178 58.223 58.100 -0.092 0.000 1.039 128 Y CB 2.817 41.297 38.460 0.034 0.000 1.271 128 Y HN 1.156 nan 8.280 nan 0.000 0.467 129 G N -0.147 108.641 108.800 -0.019 0.000 2.340 129 G HA2 0.324 4.284 3.960 -0.000 0.000 0.299 129 G HA3 0.324 4.284 3.960 -0.000 0.000 0.299 129 G C -2.465 172.290 174.900 -0.242 0.000 1.291 129 G CA -0.866 44.213 45.100 -0.034 0.000 0.841 129 G HN 0.337 nan 8.290 nan 0.000 0.500 130 Y N 2.003 122.269 120.300 -0.057 0.000 2.836 130 Y HA 0.386 4.935 4.550 -0.000 0.000 0.359 130 Y C -1.906 173.919 175.900 -0.126 0.000 1.060 130 Y CA -1.917 56.132 58.100 -0.085 0.000 1.161 130 Y CB 1.363 39.737 38.460 -0.144 0.000 1.225 130 Y HN 0.191 nan 8.280 nan 0.000 0.621 131 P HA 0.066 nan 4.420 nan 0.000 0.268 131 P C 0.175 177.478 177.300 0.004 0.000 1.204 131 P CA 0.393 63.373 63.100 -0.199 0.000 0.768 131 P CB 2.034 33.279 31.700 -0.758 0.000 0.842 132 A N 2.610 125.471 122.820 0.067 0.000 2.287 132 A HA 0.494 4.814 4.320 -0.000 0.000 0.214 132 A C 1.023 178.694 177.584 0.145 0.000 1.228 132 A CA 0.333 52.434 52.037 0.106 0.000 0.939 132 A CB -0.064 18.967 19.000 0.052 0.000 0.992 132 A HN 0.619 nan 8.150 nan 0.000 0.502 133 A N 0.361 123.279 122.820 0.164 0.000 2.302 133 A HA 0.691 5.011 4.320 -0.000 0.000 0.285 133 A C 0.754 178.457 177.584 0.200 0.000 1.105 133 A CA 0.079 52.214 52.037 0.164 0.000 0.816 133 A CB 0.019 19.109 19.000 0.150 0.000 1.067 133 A HN 1.439 nan 8.150 nan 0.000 0.489 134 A N 2.539 125.433 122.820 0.123 0.000 2.587 134 A HA 0.389 4.709 4.320 -0.000 0.000 0.233 134 A C -1.149 176.443 177.584 0.013 0.000 1.049 134 A CA -0.147 51.919 52.037 0.049 0.000 0.754 134 A CB -0.324 18.692 19.000 0.027 0.000 0.977 134 A HN 0.661 nan 8.150 nan 0.000 0.509 135 P HA 0.146 nan 4.420 nan 0.000 0.255 135 P C -0.467 176.577 177.300 -0.427 0.000 1.301 135 P CA 0.276 63.171 63.100 -0.342 0.000 0.817 135 P CB -0.114 31.303 31.700 -0.472 0.000 1.259 136 F N 1.795 121.733 119.950 -0.021 0.000 2.408 136 F HA 0.287 4.814 4.527 -0.000 0.000 0.325 136 F C 1.688 177.511 175.800 0.038 0.000 1.082 136 F CA -0.758 57.232 58.000 -0.018 0.000 1.032 136 F CB 0.549 39.510 39.000 -0.065 0.000 1.259 136 F HN -0.179 nan 8.300 nan 0.000 0.503 137 N N -0.483 118.382 118.700 0.275 0.000 2.171 137 N HA 0.215 4.955 4.740 -0.000 0.000 0.212 137 N C 1.057 176.656 175.510 0.148 0.000 1.184 137 N CA 0.336 53.497 53.050 0.186 0.000 0.888 137 N CB 0.785 39.386 38.487 0.190 0.000 1.038 137 N HN 0.838 nan 8.380 nan 0.000 0.517 138 G N 0.074 108.968 108.800 0.156 0.000 2.179 138 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 138 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 138 G C 0.831 175.791 174.900 0.100 0.000 0.977 138 G CA 0.591 45.748 45.100 0.094 0.000 0.641 138 G HN 0.369 nan 8.290 nan 0.000 0.533 139 Q N 0.131 119.968 119.800 0.062 0.000 2.378 139 Q HA 0.223 4.563 4.340 -0.000 0.000 0.216 139 Q C 0.793 176.770 176.000 -0.037 0.000 0.892 139 Q CA 0.644 56.411 55.803 -0.060 0.000 0.931 139 Q CB 0.749 29.036 28.738 -0.750 0.000 1.086 139 Q HN 0.783 nan 8.270 nan 0.000 0.528 140 E N 0.735 120.961 120.200 0.043 0.000 2.195 140 E HA 0.334 4.684 4.350 -0.000 0.000 0.271 140 E C -1.060 175.389 176.600 -0.252 0.000 0.923 140 E CA -0.885 55.498 56.400 -0.029 0.000 0.790 140 E CB 2.067 31.752 29.700 -0.025 0.000 1.155 140 E HN -0.096 nan 8.360 nan 0.000 0.402 141 L N 4.058 125.004 121.223 -0.460 0.000 2.369 141 L HA 0.134 4.474 4.340 -0.000 0.000 0.279 141 L C -0.763 175.826 176.870 -0.468 0.000 1.108 141 L CA 0.512 54.945 54.840 -0.679 0.000 0.852 141 L CB -0.201 41.612 42.059 -0.410 0.000 1.169 141 L HN 0.516 nan 8.230 nan 0.000 0.452 142 H N 2.567 121.479 119.070 -0.263 0.000 2.737 142 H HA 0.743 5.298 4.556 -0.000 0.000 0.358 142 H C -0.572 174.616 175.328 -0.233 0.000 1.187 142 H CA -0.326 55.617 56.048 -0.174 0.000 1.221 142 H CB 2.106 31.715 29.762 -0.255 0.000 1.799 142 H HN 0.697 nan 8.280 nan 0.000 0.568 143 S N 0.077 115.699 115.700 -0.131 0.000 2.618 143 S HA 0.657 5.127 4.470 -0.000 0.000 0.277 143 S C -0.950 173.389 174.600 -0.435 0.000 1.138 143 S CA -0.650 57.232 58.200 -0.530 0.000 0.844 143 S CB 1.457 64.204 63.200 -0.755 0.000 1.127 143 S HN 0.619 nan 8.310 nan 0.000 0.474 144 c N 0.855 118.999 118.600 -0.760 0.000 2.898 144 c HA 0.862 5.432 4.570 -0.000 0.000 0.304 144 c C -1.281 172.238 174.090 -0.951 0.000 1.237 144 c CA -0.502 55.477 56.329 -0.585 0.000 1.529 144 c CB 1.164 43.388 42.510 -0.477 0.000 2.021 144 c HN 1.091 nan 8.230 nan 0.000 0.474 145 H N -0.217 118.665 119.070 -0.314 0.000 2.947 145 H HA 0.725 5.281 4.556 -0.000 0.000 0.354 145 H C 0.122 175.175 175.328 -0.458 0.000 1.085 145 H CA 0.561 56.414 56.048 -0.325 0.000 1.253 145 H CB 1.828 31.554 29.762 -0.060 0.000 1.757 145 H HN 1.192 nan 8.280 nan 0.000 0.523 146 G N 0.449 108.746 108.800 -0.839 0.000 2.313 146 G HA2 0.299 4.259 3.960 -0.000 0.000 0.296 146 G HA3 0.299 4.259 3.960 -0.000 0.000 0.296 146 G C -1.233 173.166 174.900 -0.835 0.000 1.356 146 G CA -0.956 43.669 45.100 -0.792 0.000 0.833 146 G HN 0.506 nan 8.290 nan 0.000 0.552 147 T N 1.115 115.457 114.554 -0.352 0.000 2.817 147 T HA 0.603 4.953 4.350 -0.000 0.000 0.293 147 T C 0.815 175.470 174.700 -0.076 0.000 0.964 147 T CA 0.683 62.710 62.100 -0.122 0.000 1.085 147 T CB 1.214 70.105 68.868 0.039 0.000 0.921 147 T HN 1.287 nan 8.240 nan 0.000 0.502 148 A N 3.619 126.467 122.820 0.047 0.000 2.425 148 A HA 0.586 4.906 4.320 -0.000 0.000 0.249 148 A C 0.853 178.495 177.584 0.096 0.000 1.084 148 A CA -0.490 51.614 52.037 0.112 0.000 0.781 148 A CB -0.005 19.207 19.000 0.353 0.000 1.019 148 A HN 0.891 nan 8.150 nan 0.000 0.490 149 T N 0.161 114.761 114.554 0.077 0.000 2.907 149 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 149 T C -0.191 174.589 174.700 0.132 0.000 1.066 149 T CA -0.982 61.172 62.100 0.089 0.000 1.012 149 T CB 0.691 69.593 68.868 0.056 0.000 1.184 149 T HN 0.642 nan 8.240 nan 0.000 0.522 150 N N 1.097 119.874 118.700 0.128 0.000 2.453 150 N HA 0.171 4.911 4.740 -0.000 0.000 0.253 150 N C -0.532 175.106 175.510 0.213 0.000 1.252 150 N CA -0.491 52.649 53.050 0.150 0.000 0.917 150 N CB 0.340 38.888 38.487 0.102 0.000 1.117 150 N HN 0.732 nan 8.380 nan 0.000 0.442 151 D N 1.932 122.481 120.400 0.248 0.000 2.502 151 D HA -0.024 4.616 4.640 -0.000 0.000 0.249 151 D C -1.396 174.994 176.300 0.151 0.000 1.188 151 D CA -1.550 52.606 54.000 0.260 0.000 0.890 151 D CB 0.721 41.600 40.800 0.132 0.000 1.140 151 D HN 0.350 nan 8.370 nan 0.000 0.505 152 P HA -0.130 nan 4.420 nan 0.000 0.222 152 P C 1.194 178.510 177.300 0.026 0.000 1.147 152 P CA 0.690 63.839 63.100 0.081 0.000 0.790 152 P CB 0.138 31.885 31.700 0.079 0.000 0.780 153 M N -1.728 117.873 119.600 0.001 0.000 2.595 153 M HA 0.194 4.674 4.480 -0.000 0.000 0.248 153 M C 1.463 177.763 176.300 -0.000 0.000 1.119 153 M CA 1.045 56.334 55.300 -0.019 0.000 1.079 153 M CB -1.221 31.354 32.600 -0.042 0.000 1.472 153 M HN 0.186 nan 8.290 nan 0.000 0.501 154 G N 0.431 109.243 108.800 0.021 0.000 2.179 154 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 154 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 154 G C 0.440 175.361 174.900 0.035 0.000 0.990 154 G CA 0.480 45.596 45.100 0.027 0.000 0.646 154 G HN 0.594 nan 8.290 nan 0.000 0.517 155 S N -0.011 115.714 115.700 0.042 0.000 2.661 155 S HA 0.619 5.089 4.470 -0.000 0.000 0.265 155 S C 1.774 176.417 174.600 0.072 0.000 1.225 155 S CA 0.933 59.168 58.200 0.058 0.000 0.986 155 S CB 1.435 64.677 63.200 0.071 0.000 1.008 155 S HN 1.526 nan 8.310 nan 0.000 0.565 156 S N -0.313 115.430 115.700 0.073 0.000 2.603 156 S HA 0.094 4.563 4.470 -0.000 0.000 0.220 156 S C 0.978 175.652 174.600 0.123 0.000 0.967 156 S CA 0.197 58.436 58.200 0.066 0.000 0.920 156 S CB -1.485 61.736 63.200 0.035 0.000 0.773 156 S HN 1.062 nan 8.310 nan 0.000 0.529 157 T N -0.005 114.643 114.554 0.155 0.000 2.802 157 T HA 0.371 4.721 4.350 -0.000 0.000 0.305 157 T C -0.289 174.549 174.700 0.231 0.000 1.053 157 T CA -0.520 61.694 62.100 0.191 0.000 1.058 157 T CB 0.455 69.470 68.868 0.245 0.000 0.988 157 T HN 0.460 nan 8.240 nan 0.000 0.539 158 Q N -0.380 119.551 119.800 0.218 0.000 2.387 158 Q HA 0.614 4.954 4.340 -0.000 0.000 0.273 158 Q C -0.322 175.843 176.000 0.275 0.000 1.089 158 Q CA -1.245 54.715 55.803 0.262 0.000 0.824 158 Q CB 2.469 31.357 28.738 0.250 0.000 1.367 158 Q HN 0.989 nan 8.270 nan 0.000 0.443 159 G N 1.274 110.127 108.800 0.088 0.000 2.452 159 G HA2 0.707 4.667 3.960 -0.000 0.000 0.324 159 G HA3 0.707 4.667 3.960 -0.000 0.000 0.324 159 G C -0.681 174.055 174.900 -0.273 0.000 1.214 159 G CA -0.594 44.260 45.100 -0.411 0.000 0.947 159 G HN 0.593 nan 8.290 nan 0.000 0.478 160 I N -0.519 119.801 120.570 -0.416 0.000 2.740 160 I HA 0.660 4.830 4.170 -0.000 0.000 0.303 160 I C -2.549 173.333 176.117 -0.392 0.000 1.044 160 I CA -3.309 57.726 61.300 -0.441 0.000 1.064 160 I CB 2.810 40.387 38.000 -0.705 0.000 1.249 160 I HN 0.188 nan 8.210 nan 0.000 0.433 161 P HA 0.067 nan 4.420 nan 0.000 0.263 161 P C -0.744 176.412 177.300 -0.239 0.000 1.195 161 P CA 0.108 63.076 63.100 -0.219 0.000 0.762 161 P CB 0.547 32.155 31.700 -0.153 0.000 0.799 162 c N 4.255 122.742 118.600 -0.188 0.000 3.254 162 c HA 0.285 4.855 4.570 -0.000 0.000 0.405 162 c C 0.494 174.530 174.090 -0.089 0.000 1.027 162 c CA -0.508 55.714 56.329 -0.179 0.000 1.192 162 c CB 0.960 43.313 42.510 -0.261 0.000 1.567 162 c HN 0.729 nan 8.230 nan 0.000 0.582 163 N N 3.875 122.554 118.700 -0.034 0.000 2.203 163 N HA 0.166 4.905 4.740 -0.000 0.000 0.207 163 N C 0.108 175.693 175.510 0.124 0.000 1.130 163 N CA -0.111 52.979 53.050 0.065 0.000 0.861 163 N CB -0.026 38.531 38.487 0.117 0.000 1.005 163 N HN 0.762 nan 8.380 nan 0.000 0.507 164 M N 1.039 120.608 119.600 -0.053 0.000 2.245 164 M HA 0.121 4.600 4.480 -0.000 0.000 0.330 164 M C 0.545 176.810 176.300 -0.059 0.000 1.098 164 M CA 0.199 55.371 55.300 -0.213 0.000 1.172 164 M CB 0.897 33.301 32.600 -0.326 0.000 1.467 164 M HN 0.230 nan 8.290 nan 0.000 0.454 165 T N -0.907 113.609 114.554 -0.063 0.000 2.841 165 T HA 0.642 4.992 4.350 -0.000 0.000 0.276 165 T C 0.440 175.160 174.700 0.032 0.000 1.003 165 T CA -0.835 61.302 62.100 0.062 0.000 0.995 165 T CB 0.994 69.980 68.868 0.198 0.000 1.260 165 T HN 0.787 nan 8.240 nan 0.000 0.581 166 G N -1.263 107.578 108.800 0.069 0.000 2.287 166 G HA2 0.371 4.331 3.960 -0.000 0.000 0.235 166 G HA3 0.371 4.331 3.960 -0.000 0.000 0.235 166 G C 1.166 176.106 174.900 0.067 0.000 1.258 166 G CA 0.089 45.234 45.100 0.076 0.000 0.884 166 G HN 1.982 nan 8.290 nan 0.000 0.518 167 G N 0.720 109.565 108.800 0.076 0.000 2.284 167 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 167 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 167 G C 1.792 176.714 174.900 0.037 0.000 1.009 167 G CA 0.936 46.064 45.100 0.046 0.000 0.625 167 G HN 1.926 nan 8.290 nan 0.000 0.501 168 S N 0.597 116.305 115.700 0.014 0.000 2.481 168 S HA 0.355 4.825 4.470 -0.000 0.000 0.231 168 S C 1.258 175.881 174.600 0.038 0.000 0.996 168 S CA 1.252 59.451 58.200 -0.001 0.000 0.942 168 S CB -0.032 63.118 63.200 -0.084 0.000 0.768 168 S HN 0.956 nan 8.310 nan 0.000 0.520 169 S N 1.371 117.115 115.700 0.072 0.000 2.558 169 S HA 0.429 4.899 4.470 -0.000 0.000 0.291 169 S C 1.470 176.057 174.600 -0.023 0.000 1.306 169 S CA 0.539 58.779 58.200 0.068 0.000 1.056 169 S CB 0.200 63.516 63.200 0.193 0.000 0.836 169 S HN 1.137 nan 8.310 nan 0.000 0.504 170 G N 2.096 110.846 108.800 -0.083 0.000 2.253 170 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.251 170 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.251 170 G C 0.441 175.328 174.900 -0.021 0.000 0.998 170 G CA -0.066 44.978 45.100 -0.094 0.000 0.621 170 G HN 1.165 nan 8.290 nan 0.000 0.524 171 G N 1.308 110.125 108.800 0.028 0.000 2.544 171 G HA2 0.513 4.472 3.960 -0.000 0.000 0.242 171 G HA3 0.513 4.472 3.960 -0.000 0.000 0.242 171 G C -1.672 173.238 174.900 0.017 0.000 1.247 171 G CA 0.008 45.151 45.100 0.072 0.000 0.840 171 G HN 0.374 nan 8.290 nan 0.000 0.578 172 P HA 0.137 nan 4.420 nan 0.000 0.278 172 P C -1.103 176.057 177.300 -0.234 0.000 1.238 172 P CA -0.483 62.450 63.100 -0.278 0.000 0.794 172 P CB 1.027 32.371 31.700 -0.593 0.000 0.955 173 W N 2.952 123.886 121.300 -0.611 0.000 2.349 173 W HA 0.416 5.076 4.660 -0.000 0.000 0.309 173 W C -0.372 175.905 176.519 -0.404 0.000 1.083 173 W CA -0.191 56.862 57.345 -0.486 0.000 1.224 173 W CB 0.076 29.169 29.460 -0.610 0.000 1.256 173 W HN 0.213 nan 8.180 nan 0.000 0.461 174 F N 3.550 123.706 119.950 0.342 0.000 2.421 174 F HA 0.418 4.944 4.527 -0.000 0.000 0.337 174 F C 0.611 176.571 175.800 0.267 0.000 1.105 174 F CA -1.153 57.002 58.000 0.259 0.000 1.049 174 F CB 0.821 39.945 39.000 0.207 0.000 1.139 174 F HN -0.179 nan 8.300 nan 0.000 0.479 175 L N 3.280 124.687 121.223 0.307 0.000 2.490 175 L HA 0.382 4.722 4.340 -0.000 0.000 0.274 175 L C 0.913 177.840 176.870 0.094 0.000 1.201 175 L CA 0.615 55.463 54.840 0.013 0.000 0.869 175 L CB -0.275 41.759 42.059 -0.042 0.000 1.123 175 L HN 0.979 nan 8.230 nan 0.000 0.484 176 G N 3.353 112.198 108.800 0.076 0.000 2.568 176 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.222 176 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.222 176 G C -0.599 174.465 174.900 0.274 0.000 1.321 176 G CA -0.485 44.697 45.100 0.137 0.000 0.893 176 G HN 0.716 nan 8.290 nan 0.000 0.569 177 N N 1.538 120.333 118.700 0.157 0.000 2.425 177 N HA 0.552 5.292 4.740 -0.000 0.000 0.268 177 N C 0.502 176.128 175.510 0.194 0.000 0.991 177 N CA 1.260 54.434 53.050 0.206 0.000 0.931 177 N CB 1.059 39.564 38.487 0.030 0.000 1.130 177 N HN 2.222 nan 8.380 nan 0.000 0.493 178 G N 1.510 110.514 108.800 0.341 0.000 2.549 178 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.404 178 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.404 178 G C 0.443 175.469 174.900 0.210 0.000 1.292 178 G CA -0.016 45.259 45.100 0.292 0.000 0.935 178 G HN 0.521 nan 8.290 nan 0.000 0.512 179 T N -2.262 112.228 114.554 -0.107 0.000 3.107 179 T HA 0.406 4.756 4.350 -0.000 0.000 0.249 179 T C 2.000 176.234 174.700 -0.777 0.000 1.096 179 T CA 1.412 63.147 62.100 -0.607 0.000 1.012 179 T CB 0.521 69.050 68.868 -0.565 0.000 0.977 179 T HN 1.767 nan 8.240 nan 0.000 0.527 180 G N 0.716 109.279 108.800 -0.395 0.000 2.838 180 G HA2 0.460 4.420 3.960 -0.000 0.000 0.210 180 G HA3 0.460 4.420 3.960 -0.000 0.000 0.210 180 G C 0.786 175.526 174.900 -0.266 0.000 1.153 180 G CA -0.048 44.871 45.100 -0.302 0.000 0.778 180 G HN 0.702 nan 8.290 nan 0.000 0.539 181 G N -0.050 108.626 108.800 -0.206 0.000 2.653 181 G HA2 0.495 4.455 3.960 -0.000 0.000 0.265 181 G HA3 0.495 4.455 3.960 -0.000 0.000 0.265 181 G C 0.260 175.183 174.900 0.039 0.000 1.237 181 G CA 0.173 45.254 45.100 -0.031 0.000 0.946 181 G HN 0.503 nan 8.290 nan 0.000 0.522 182 A N -0.533 122.336 122.820 0.080 0.000 2.440 182 A HA 0.431 4.751 4.320 -0.000 0.000 0.251 182 A C 0.560 178.278 177.584 0.223 0.000 1.089 182 A CA -0.166 51.923 52.037 0.088 0.000 0.779 182 A CB 0.304 19.302 19.000 -0.004 0.000 1.022 182 A HN 0.709 nan 8.150 nan 0.000 0.492 183 Q N 0.876 120.803 119.800 0.211 0.000 2.332 183 Q HA 0.193 4.533 4.340 -0.000 0.000 0.263 183 Q C 0.041 175.976 176.000 -0.109 0.000 0.979 183 Q CA 0.328 56.180 55.803 0.081 0.000 0.885 183 Q CB 0.324 29.084 28.738 0.038 0.000 1.218 183 Q HN 0.806 nan 8.270 nan 0.000 0.405 184 N N 1.000 119.557 118.700 -0.239 0.000 2.081 184 N HA 0.169 4.909 4.740 -0.000 0.000 0.230 184 N C -1.482 173.382 175.510 -1.077 0.000 1.351 184 N CA 0.155 52.964 53.050 -0.402 0.000 0.840 184 N CB 1.179 39.668 38.487 0.003 0.000 1.189 184 N HN 0.437 nan 8.380 nan 0.000 0.503 185 S N -2.093 112.791 115.700 -1.359 0.000 2.714 185 S HA 0.601 5.071 4.470 -0.000 0.000 0.280 185 S C -1.825 172.052 174.600 -1.205 0.000 1.200 185 S CA -0.358 56.757 58.200 -1.807 0.000 0.900 185 S CB 0.938 63.191 63.200 -1.579 0.000 1.235 185 S HN -0.064 nan 8.310 nan 0.000 0.512 186 T N 1.895 115.780 114.554 -1.115 0.000 2.923 186 T HA 0.488 4.838 4.350 -0.000 0.000 0.311 186 T C -1.657 172.642 174.700 -0.669 0.000 1.183 186 T CA -0.674 61.059 62.100 -0.612 0.000 1.020 186 T CB 1.001 69.708 68.868 -0.268 0.000 1.165 186 T HN 0.561 nan 8.240 nan 0.000 0.482 187 N N 1.826 120.390 118.700 -0.226 0.000 2.447 187 N HA 0.121 4.861 4.740 -0.000 0.000 0.263 187 N C 0.669 176.155 175.510 -0.040 0.000 1.226 187 N CA 0.209 53.251 53.050 -0.013 0.000 0.906 187 N CB 1.555 40.097 38.487 0.092 0.000 1.060 187 N HN 0.539 nan 8.380 nan 0.000 0.468 188 S N 2.326 118.025 115.700 -0.000 0.000 2.748 188 S HA 0.152 4.622 4.470 -0.000 0.000 0.241 188 S C -0.583 174.232 174.600 0.359 0.000 1.064 188 S CA 0.106 58.431 58.200 0.208 0.000 0.892 188 S CB 0.128 63.482 63.200 0.256 0.000 0.810 188 S HN 0.622 nan 8.310 nan 0.000 0.555 189 Y N -1.406 118.954 120.300 0.099 0.000 2.604 189 Y HA 0.757 5.307 4.550 -0.000 0.000 0.331 189 Y C -0.489 175.449 175.900 0.064 0.000 1.158 189 Y CA -0.882 57.206 58.100 -0.020 0.000 1.056 189 Y CB 0.586 38.886 38.460 -0.268 0.000 1.330 189 Y HN 0.164 nan 8.280 nan 0.000 0.457 190 G N 0.518 109.375 108.800 0.095 0.000 2.658 190 G HA2 0.539 4.498 3.960 -0.000 0.000 0.292 190 G HA3 0.539 4.498 3.960 -0.000 0.000 0.292 190 G C -2.493 172.407 174.900 -0.001 0.000 1.320 190 G CA -1.218 43.954 45.100 0.120 0.000 0.933 190 G HN 0.598 nan 8.290 nan 0.000 0.476 191 Y N 1.208 121.590 120.300 0.138 0.000 2.367 191 Y HA 0.392 4.942 4.550 -0.000 0.000 0.342 191 Y C 1.418 177.286 175.900 -0.052 0.000 0.979 191 Y CA -0.501 57.613 58.100 0.024 0.000 1.161 191 Y CB 1.323 39.807 38.460 0.040 0.000 1.155 191 Y HN 0.593 nan 8.280 nan 0.000 0.503 192 T N 0.070 114.582 114.554 -0.069 0.000 2.868 192 T HA 0.470 4.819 4.350 -0.000 0.000 0.292 192 T C -0.454 173.992 174.700 -0.424 0.000 1.028 192 T CA -0.573 61.398 62.100 -0.215 0.000 1.059 192 T CB 0.557 69.217 68.868 -0.347 0.000 0.991 192 T HN 0.271 nan 8.240 nan 0.000 0.531 193 F N 1.062 121.062 119.950 0.084 0.000 2.397 193 F HA 0.548 5.075 4.527 -0.000 0.000 0.331 193 F C 0.588 176.427 175.800 0.064 0.000 1.090 193 F CA -1.430 56.610 58.000 0.066 0.000 1.065 193 F CB 0.780 39.808 39.000 0.047 0.000 1.184 193 F HN 0.564 nan 8.300 nan 0.000 0.499 194 L N 2.111 123.470 121.223 0.228 0.000 3.755 194 L HA -0.158 4.182 4.340 -0.000 0.000 0.587 194 L C -2.394 174.545 176.870 0.116 0.000 1.235 194 L CA -0.779 54.147 54.840 0.144 0.000 0.876 194 L CB -1.866 40.261 42.059 0.113 0.000 1.431 194 L HN 0.348 nan 8.230 nan 0.000 0.840 195 P HA 0.008 nan 4.420 nan 0.000 0.267 195 P C 0.210 177.550 177.300 0.066 0.000 1.200 195 P CA 0.163 63.324 63.100 0.101 0.000 0.772 195 P CB 0.421 32.178 31.700 0.095 0.000 0.855 196 N N 0.215 118.945 118.700 0.050 0.000 2.171 196 N HA 0.199 4.939 4.740 -0.000 0.000 0.212 196 N C -0.749 174.726 175.510 -0.059 0.000 1.184 196 N CA -0.483 52.568 53.050 0.002 0.000 0.888 196 N CB 0.593 39.084 38.487 0.007 0.000 1.038 196 N HN 0.037 nan 8.380 nan 0.000 0.517 197 V N 1.716 121.587 119.914 -0.071 0.000 2.686 197 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 197 V C -0.984 174.932 176.094 -0.298 0.000 1.065 197 V CA -0.752 61.398 62.300 -0.251 0.000 0.894 197 V CB 1.891 33.503 31.823 -0.351 0.000 1.004 197 V HN 0.210 nan 8.190 nan 0.000 0.424 198 M N 5.258 124.631 119.600 -0.379 0.000 2.238 198 M HA 0.692 5.172 4.480 -0.000 0.000 0.350 198 M C -1.525 174.557 176.300 -0.363 0.000 1.138 198 M CA -0.059 55.085 55.300 -0.260 0.000 1.040 198 M CB 0.884 33.406 32.600 -0.130 0.000 1.639 198 M HN 0.413 nan 8.290 nan 0.000 0.451 199 F N 2.659 122.462 119.950 -0.245 0.000 2.422 199 F HA 0.795 5.321 4.527 -0.000 0.000 0.333 199 F C 0.882 176.447 175.800 -0.391 0.000 1.095 199 F CA -0.354 57.410 58.000 -0.394 0.000 1.038 199 F CB 1.937 40.263 39.000 -1.123 0.000 1.156 199 F HN 0.680 nan 8.300 nan 0.000 0.483 200 G N 2.598 111.179 108.800 -0.365 0.000 2.620 200 G HA2 0.638 4.598 3.960 -0.000 0.000 0.301 200 G HA3 0.638 4.598 3.960 -0.000 0.000 0.301 200 G C -3.258 171.342 174.900 -0.501 0.000 1.347 200 G CA -1.820 42.771 45.100 -0.849 0.000 0.971 200 G HN 0.253 nan 8.290 nan 0.000 0.488 201 P HA 0.135 nan 4.420 nan 0.000 0.274 201 P C -0.963 176.346 177.300 0.015 0.000 1.231 201 P CA -0.390 62.721 63.100 0.018 0.000 0.790 201 P CB 1.043 32.880 31.700 0.229 0.000 0.951 202 Y N 2.026 122.352 120.300 0.042 0.000 2.544 202 Y HA 0.156 4.706 4.550 -0.000 0.000 0.330 202 Y C -0.146 175.909 175.900 0.258 0.000 1.136 202 Y CA -0.094 58.060 58.100 0.091 0.000 1.417 202 Y CB -0.024 38.490 38.460 0.090 0.000 1.229 202 Y HN 0.138 nan 8.280 nan 0.000 0.532 203 F N 6.291 125.812 119.950 -0.715 0.000 2.462 203 F HA 0.328 4.855 4.527 -0.000 0.000 0.354 203 F C 0.762 176.270 175.800 -0.487 0.000 1.192 203 F CA -0.654 57.064 58.000 -0.470 0.000 1.173 203 F CB -0.013 38.789 39.000 -0.331 0.000 1.402 203 F HN 0.655 nan 8.300 nan 0.000 0.595 204 G N 0.829 109.610 108.800 -0.032 0.000 2.890 204 G HA2 0.215 4.175 3.960 -0.000 0.000 0.189 204 G HA3 0.215 4.175 3.960 -0.000 0.000 0.189 204 G C 0.849 175.797 174.900 0.081 0.000 1.342 204 G CA -0.296 44.923 45.100 0.198 0.000 1.026 204 G HN 0.325 nan 8.290 nan 0.000 0.579 205 S N -0.294 115.469 115.700 0.105 0.000 2.423 205 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 205 S C 2.372 176.941 174.600 -0.052 0.000 1.014 205 S CA 1.277 59.472 58.200 -0.008 0.000 0.965 205 S CB -0.346 62.874 63.200 0.034 0.000 0.785 205 S HN 0.734 nan 8.310 nan 0.000 0.495 206 G N 1.626 110.464 108.800 0.062 0.000 2.433 206 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 206 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 206 G C 1.583 176.482 174.900 -0.002 0.000 1.186 206 G CA 0.834 45.999 45.100 0.108 0.000 0.779 206 G HN 0.559 nan 8.290 nan 0.000 0.543 207 A N 0.254 122.911 122.820 -0.271 0.000 1.902 207 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 207 A C 2.301 179.479 177.584 -0.677 0.000 1.181 207 A CA 2.143 53.747 52.037 -0.723 0.000 0.623 207 A CB -0.550 17.630 19.000 -1.367 0.000 0.818 207 A HN 0.489 nan 8.150 nan 0.000 0.443 208 Q N -0.635 118.551 119.800 -1.023 0.000 2.050 208 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 208 Q C 2.195 177.815 176.000 -0.634 0.000 0.980 208 Q CA 1.934 56.790 55.803 -1.578 0.000 0.840 208 Q CB -0.181 27.879 28.738 -1.129 0.000 0.898 208 Q HN 0.788 nan 8.270 nan 0.000 0.424 209 Q N -0.256 119.336 119.800 -0.346 0.000 2.172 209 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 209 Q C 1.799 177.727 176.000 -0.119 0.000 0.964 209 Q CA 1.154 56.846 55.803 -0.185 0.000 0.855 209 Q CB -0.026 28.638 28.738 -0.124 0.000 0.918 209 Q HN 0.351 nan 8.270 nan 0.000 0.444 210 N N 0.261 118.924 118.700 -0.062 0.000 2.142 210 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 210 N C 1.482 176.932 175.510 -0.100 0.000 1.023 210 N CA 1.161 54.260 53.050 0.082 0.000 0.852 210 N CB -0.220 38.457 38.487 0.317 0.000 0.998 210 N HN 0.333 nan 8.380 nan 0.000 0.424 211 Y N 0.980 121.006 120.300 -0.457 0.000 2.128 211 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 211 Y C 1.799 177.405 175.900 -0.490 0.000 1.154 211 Y CA 2.082 59.645 58.100 -0.895 0.000 1.149 211 Y CB -0.677 37.409 38.460 -0.622 0.000 0.976 211 Y HN 0.199 nan 8.280 nan 0.000 0.505 212 N N -1.129 117.268 118.700 -0.506 0.000 2.094 212 N HA -0.294 4.446 4.740 -0.000 0.000 0.191 212 N C 1.689 176.986 175.510 -0.356 0.000 1.023 212 N CA 1.550 54.335 53.050 -0.441 0.000 0.857 212 N CB -0.499 37.878 38.487 -0.184 0.000 1.013 212 N HN 0.525 nan 8.380 nan 0.000 0.426 213 Y N 1.365 121.455 120.300 -0.351 0.000 2.153 213 Y HA -0.111 4.439 4.550 -0.000 0.000 0.289 213 Y C 2.453 178.185 175.900 -0.280 0.000 1.127 213 Y CA 1.407 59.357 58.100 -0.251 0.000 1.131 213 Y CB -0.237 38.124 38.460 -0.164 0.000 0.995 213 Y HN 0.021 nan 8.280 nan 0.000 0.505 214 A N -0.010 122.567 122.820 -0.406 0.000 1.908 214 A HA -0.243 4.076 4.320 -0.000 0.000 0.218 214 A C 2.304 179.604 177.584 -0.475 0.000 1.181 214 A CA 2.211 53.981 52.037 -0.444 0.000 0.627 214 A CB -1.375 17.452 19.000 -0.288 0.000 0.818 214 A HN 0.614 nan 8.150 nan 0.000 0.445 215 S N -0.833 114.496 115.700 -0.618 0.000 2.555 215 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 215 S C 1.341 175.716 174.600 -0.375 0.000 0.978 215 S CA 1.485 59.360 58.200 -0.541 0.000 0.934 215 S CB -0.738 61.928 63.200 -0.890 0.000 0.766 215 S HN 0.778 nan 8.310 nan 0.000 0.533 216 T N -4.391 109.940 114.554 -0.371 0.000 3.040 216 T HA 0.435 4.784 4.350 -0.000 0.000 0.266 216 T C 0.823 175.366 174.700 -0.261 0.000 1.005 216 T CA 0.441 62.382 62.100 -0.266 0.000 0.906 216 T CB 0.650 69.385 68.868 -0.221 0.000 1.082 216 T HN 0.313 nan 8.240 nan 0.000 0.531 217 T N -0.077 114.270 114.554 -0.343 0.000 3.583 217 T HA 0.135 4.485 4.350 -0.000 0.000 0.294 217 T C -0.534 173.973 174.700 -0.322 0.000 0.891 217 T CA -0.251 61.678 62.100 -0.285 0.000 0.906 217 T CB -0.501 68.259 68.868 -0.179 0.000 1.118 217 T HN 0.476 nan 8.240 nan 0.000 0.763 218 N N 0.000 118.397 118.700 -0.506 0.000 1.763 218 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 218 N CA 0.000 52.615 53.050 -0.726 0.000 0.885 218 N CB 0.000 37.868 38.487 -1.032 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667