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 1rqf_1_A DATA FIRST_RESID 7 DATA SEQUENCE VSWISWFCGL RGNEFFCEVD EDYIQDKFNL TGLNEQVPHY RQALDMILDL DATA SEQUENCE EPDEELEDNP NQSDLIEQAA EMLYGLIHAR YILTNRGIAQ MLEKYQQGDF DATA SEQUENCE GYCPRVYCEN QPMLPIGLSD IPGEAMVKLY CPKCMDVYTP KSSRHHHTDG DATA SEQUENCE AYFGTGFPHM LFMVHPEYRP KR 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.134 176.094 0.066 0.000 1.182 7 V CA 0.000 62.329 62.300 0.049 0.000 1.235 7 V CB 0.000 31.861 31.823 0.064 0.000 1.184 8 S N 1.825 117.575 115.700 0.082 0.000 2.569 8 S HA 0.123 4.594 4.470 0.000 0.000 0.274 8 S C 0.598 175.309 174.600 0.185 0.000 1.353 8 S CA 0.777 59.049 58.200 0.120 0.000 1.023 8 S CB 0.398 63.667 63.200 0.115 0.000 0.876 8 S HN 1.610 nan 8.310 nan 0.000 0.540 9 W N 2.355 123.681 121.300 0.042 0.000 2.335 9 W HA -0.134 4.526 4.660 0.000 0.000 0.311 9 W C 1.737 178.349 176.519 0.156 0.000 1.213 9 W CA 1.436 58.850 57.345 0.114 0.000 1.274 9 W CB -0.364 29.098 29.460 0.004 0.000 1.148 9 W HN 0.729 nan 8.180 nan 0.000 0.498 10 I N -0.257 120.496 120.570 0.305 0.000 2.163 10 I HA -0.381 3.789 4.170 0.000 0.000 0.243 10 I C 2.743 178.799 176.117 -0.101 0.000 1.085 10 I CA 1.837 63.137 61.300 0.001 0.000 1.347 10 I CB -1.098 36.968 38.000 0.110 0.000 1.044 10 I HN -0.036 nan 8.210 nan 0.000 0.408 11 S N -0.110 115.597 115.700 0.012 0.000 2.368 11 S HA -0.260 4.210 4.470 0.000 0.000 0.225 11 S C 1.756 176.320 174.600 -0.060 0.000 1.030 11 S CA 1.542 59.741 58.200 -0.001 0.000 0.999 11 S CB -0.455 62.773 63.200 0.045 0.000 0.844 11 S HN 0.577 nan 8.310 nan 0.000 0.459 12 W N 1.118 122.279 121.300 -0.231 0.000 2.355 12 W HA -0.099 4.561 4.660 0.000 0.000 0.309 12 W C 1.747 178.028 176.519 -0.396 0.000 1.206 12 W CA 1.385 58.558 57.345 -0.287 0.000 1.284 12 W CB -0.923 28.349 29.460 -0.312 0.000 1.145 12 W HN 0.347 nan 8.180 nan 0.000 0.502 13 F N 1.292 120.588 119.950 -1.091 0.000 2.026 13 F HA -0.262 4.265 4.527 0.000 0.000 0.296 13 F C 2.358 177.603 175.800 -0.925 0.000 1.133 13 F CA 2.677 59.793 58.000 -1.473 0.000 1.188 13 F CB -1.145 36.849 39.000 -1.677 0.000 0.968 13 F HN -0.128 nan 8.300 nan 0.000 0.476 14 C N 0.948 119.923 119.300 -0.541 0.000 2.409 14 C HA -0.079 4.381 4.460 0.000 0.000 0.288 14 C C 2.854 177.642 174.990 -0.337 0.000 1.395 14 C CA 1.106 59.924 59.018 -0.334 0.000 1.792 14 C CB -2.162 25.563 27.740 -0.025 0.000 1.847 14 C HN 0.752 nan 8.230 nan 0.000 0.534 15 G N -0.440 108.102 108.800 -0.429 0.000 2.683 15 G HA2 0.207 4.167 3.960 0.000 0.000 0.213 15 G HA3 0.207 4.167 3.960 0.000 0.000 0.213 15 G C 0.610 175.268 174.900 -0.404 0.000 1.142 15 G CA -0.138 44.764 45.100 -0.330 0.000 0.793 15 G HN 0.467 nan 8.290 nan 0.000 0.534 16 L N 0.387 121.228 121.223 -0.638 0.000 2.482 16 L HA 0.202 4.542 4.340 0.000 0.000 0.273 16 L C 1.174 177.812 176.870 -0.387 0.000 1.228 16 L CA -0.672 53.825 54.840 -0.571 0.000 0.827 16 L CB 0.467 42.050 42.059 -0.794 0.000 1.099 16 L HN 0.103 nan 8.230 nan 0.000 0.494 17 R N 0.885 121.208 120.500 -0.296 0.000 2.484 17 R HA 0.183 4.523 4.340 0.000 0.000 0.293 17 R C 0.873 177.017 176.300 -0.260 0.000 1.023 17 R CA 1.032 56.989 56.100 -0.238 0.000 1.037 17 R CB 0.092 30.274 30.300 -0.197 0.000 0.951 17 R HN 0.892 nan 8.270 nan 0.000 0.418 18 G N 3.577 112.220 108.800 -0.261 0.000 2.234 18 G HA2 -0.244 3.716 3.960 0.000 0.000 0.235 18 G HA3 -0.244 3.716 3.960 0.000 0.000 0.235 18 G C 0.136 174.997 174.900 -0.065 0.000 0.997 18 G CA 0.100 45.050 45.100 -0.251 0.000 0.623 18 G HN 0.654 nan 8.290 nan 0.000 0.514 19 N N 1.032 119.667 118.700 -0.109 0.000 2.320 19 N HA 0.342 5.083 4.740 0.000 0.000 0.237 19 N C 1.276 176.887 175.510 0.168 0.000 1.129 19 N CA 0.505 53.602 53.050 0.078 0.000 0.854 19 N CB 0.531 38.760 38.487 -0.429 0.000 1.083 19 N HN 0.522 nan 8.380 nan 0.000 0.504 20 E N -0.336 119.909 120.200 0.076 0.000 2.204 20 E HA -0.018 4.332 4.350 0.000 0.000 0.194 20 E C 0.750 177.559 176.600 0.350 0.000 0.989 20 E CA 0.803 57.282 56.400 0.132 0.000 0.824 20 E CB -0.145 29.619 29.700 0.107 0.000 0.756 20 E HN 0.255 nan 8.360 nan 0.000 0.477 21 F N -0.257 119.803 119.950 0.184 0.000 2.407 21 F HA 0.087 4.614 4.527 0.000 0.000 0.299 21 F C 0.641 176.736 175.800 0.491 0.000 1.097 21 F CA -0.144 58.050 58.000 0.324 0.000 1.422 21 F CB -0.789 38.199 39.000 -0.020 0.000 1.067 21 F HN -0.107 nan 8.300 nan 0.000 0.539 22 F N -0.016 120.265 119.950 0.551 0.000 2.406 22 F HA 0.289 4.816 4.527 0.000 0.000 0.327 22 F C 0.967 176.992 175.800 0.374 0.000 1.153 22 F CA -1.074 57.093 58.000 0.278 0.000 1.218 22 F CB 0.467 39.529 39.000 0.103 0.000 1.215 22 F HN -0.054 nan 8.300 nan 0.000 0.570 23 C N -0.200 119.549 119.300 0.750 0.000 2.667 23 C HA 0.606 5.066 4.460 0.000 0.000 0.323 23 C C -0.637 174.664 174.990 0.518 0.000 1.214 23 C CA -1.098 58.237 59.018 0.528 0.000 1.721 23 C CB 1.217 29.228 27.740 0.451 0.000 2.275 23 C HN 0.832 nan 8.230 nan 0.000 0.491 24 E N 1.472 121.889 120.200 0.361 0.000 2.180 24 E HA 0.362 4.712 4.350 0.000 0.000 0.283 24 E C -0.428 176.305 176.600 0.222 0.000 1.061 24 E CA -0.207 56.377 56.400 0.306 0.000 0.861 24 E CB 1.186 31.001 29.700 0.192 0.000 1.056 24 E HN 0.558 nan 8.360 nan 0.000 0.407 25 V N 4.319 124.303 119.914 0.116 0.000 2.521 25 V HA -0.051 4.069 4.120 0.000 0.000 0.286 25 V C 0.323 176.264 176.094 -0.255 0.000 1.034 25 V CA -0.322 61.663 62.300 -0.524 0.000 1.045 25 V CB 0.529 32.020 31.823 -0.553 0.000 0.974 25 V HN 0.613 nan 8.190 nan 0.000 0.480 26 D N 3.823 124.059 120.400 -0.274 0.000 2.487 26 D HA -0.029 4.611 4.640 0.000 0.000 0.243 26 D C 1.150 177.481 176.300 0.052 0.000 1.154 26 D CA 0.364 54.377 54.000 0.023 0.000 0.876 26 D CB 0.838 41.733 40.800 0.159 0.000 1.161 26 D HN 0.748 nan 8.370 nan 0.000 0.478 27 E N 2.109 122.353 120.200 0.074 0.000 2.070 27 E HA -0.258 4.092 4.350 0.000 0.000 0.197 27 E C 1.243 177.892 176.600 0.081 0.000 1.004 27 E CA 1.484 57.928 56.400 0.074 0.000 0.805 27 E CB 0.230 29.968 29.700 0.064 0.000 0.744 27 E HN 0.560 nan 8.360 nan 0.000 0.451 28 D N -0.240 120.217 120.400 0.096 0.000 2.182 28 D HA -0.250 4.390 4.640 0.000 0.000 0.201 28 D C 1.977 178.344 176.300 0.111 0.000 0.986 28 D CA 1.069 55.125 54.000 0.093 0.000 0.847 28 D CB -0.884 39.976 40.800 0.100 0.000 0.942 28 D HN 0.396 nan 8.370 nan 0.000 0.467 29 Y N 1.561 121.885 120.300 0.040 0.000 2.181 29 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 29 Y C 2.373 178.284 175.900 0.018 0.000 1.146 29 Y CA 1.385 59.517 58.100 0.054 0.000 1.164 29 Y CB -0.244 38.252 38.460 0.060 0.000 0.982 29 Y HN -0.124 nan 8.280 nan 0.000 0.515 30 I N 0.047 120.668 120.570 0.084 0.000 2.353 30 I HA -0.293 3.877 4.170 0.000 0.000 0.248 30 I C 2.160 178.250 176.117 -0.045 0.000 1.119 30 I CA 1.337 62.639 61.300 0.004 0.000 1.417 30 I CB -0.518 37.511 38.000 0.048 0.000 1.078 30 I HN 0.319 nan 8.210 nan 0.000 0.421 31 Q N 0.114 119.904 119.800 -0.017 0.000 2.291 31 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 31 Q C 0.722 176.709 176.000 -0.021 0.000 0.970 31 Q CA 0.590 56.385 55.803 -0.015 0.000 0.876 31 Q CB -0.157 28.584 28.738 0.005 0.000 0.935 31 Q HN 0.369 nan 8.270 nan 0.000 0.455 32 D N 1.035 121.407 120.400 -0.047 0.000 2.344 32 D HA -0.005 4.635 4.640 0.000 0.000 0.253 32 D C 0.327 176.607 176.300 -0.033 0.000 1.255 32 D CA 0.176 54.158 54.000 -0.030 0.000 0.894 32 D CB 0.776 41.551 40.800 -0.041 0.000 1.067 32 D HN 0.036 nan 8.370 nan 0.000 0.492 33 K N 2.812 123.223 120.400 0.019 0.000 2.160 33 K HA -0.204 4.116 4.320 0.000 0.000 0.206 33 K C 1.715 178.342 176.600 0.044 0.000 1.047 33 K CA 0.919 57.226 56.287 0.033 0.000 0.930 33 K CB -0.131 32.401 32.500 0.054 0.000 0.720 33 K HN 0.419 nan 8.250 nan 0.000 0.450 34 F N 2.797 122.702 119.950 -0.075 0.000 2.250 34 F HA -0.177 4.351 4.527 0.000 0.000 0.301 34 F C 1.499 177.238 175.800 -0.101 0.000 1.077 34 F CA 1.290 59.246 58.000 -0.073 0.000 1.348 34 F CB -0.127 38.837 39.000 -0.060 0.000 1.040 34 F HN 0.052 nan 8.300 nan 0.000 0.509 35 N N 0.384 118.917 118.700 -0.278 0.000 2.409 35 N HA -0.020 4.720 4.740 0.000 0.000 0.179 35 N C 1.578 176.902 175.510 -0.311 0.000 1.032 35 N CA 1.013 53.797 53.050 -0.443 0.000 0.898 35 N CB -0.159 37.851 38.487 -0.795 0.000 0.971 35 N HN 0.371 nan 8.380 nan 0.000 0.441 36 L N 1.107 122.207 121.223 -0.204 0.000 2.628 36 L HA 0.138 4.478 4.340 0.000 0.000 0.229 36 L C 0.312 177.110 176.870 -0.119 0.000 1.137 36 L CA -0.120 54.661 54.840 -0.099 0.000 0.909 36 L CB -0.625 41.443 42.059 0.015 0.000 1.137 36 L HN -0.003 nan 8.230 nan 0.000 0.470 37 T N -1.081 113.367 114.554 -0.175 0.000 2.822 37 T HA 0.290 4.640 4.350 0.000 0.000 0.288 37 T C 1.331 175.943 174.700 -0.148 0.000 0.991 37 T CA 0.581 62.588 62.100 -0.155 0.000 1.176 37 T CB 1.127 69.893 68.868 -0.170 0.000 0.951 37 T HN 0.539 nan 8.240 nan 0.000 0.526 38 G N 2.705 111.417 108.800 -0.147 0.000 2.279 38 G HA2 -0.263 3.697 3.960 0.000 0.000 0.223 38 G HA3 -0.263 3.697 3.960 0.000 0.000 0.223 38 G C 0.765 175.580 174.900 -0.141 0.000 1.015 38 G CA 0.112 45.135 45.100 -0.128 0.000 0.621 38 G HN 0.679 nan 8.290 nan 0.000 0.506 39 L N 2.113 123.247 121.223 -0.148 0.000 2.109 39 L HA -0.012 4.328 4.340 0.000 0.000 0.207 39 L C 2.837 179.554 176.870 -0.255 0.000 1.086 39 L CA 1.614 56.385 54.840 -0.114 0.000 0.760 39 L CB -0.627 41.425 42.059 -0.012 0.000 0.910 39 L HN 0.627 nan 8.230 nan 0.000 0.437 40 N N 0.755 119.069 118.700 -0.643 0.000 2.430 40 N HA -0.217 4.523 4.740 0.000 0.000 0.186 40 N C 0.823 176.006 175.510 -0.546 0.000 1.032 40 N CA 1.203 53.460 53.050 -1.321 0.000 0.893 40 N CB -0.234 37.218 38.487 -1.725 0.000 0.957 40 N HN 0.540 nan 8.380 nan 0.000 0.442 41 E N -0.066 119.955 120.200 -0.298 0.000 2.499 41 E HA 0.088 4.438 4.350 0.000 0.000 0.199 41 E C 0.635 177.182 176.600 -0.090 0.000 1.016 41 E CA -0.040 56.264 56.400 -0.160 0.000 0.933 41 E CB 0.191 29.814 29.700 -0.128 0.000 1.050 41 E HN 0.537 nan 8.360 nan 0.000 0.462 42 Q N 0.335 120.093 119.800 -0.070 0.000 2.322 42 Q HA 0.151 4.492 4.340 0.000 0.000 0.250 42 Q C 0.710 176.722 176.000 0.019 0.000 0.853 42 Q CA 0.241 56.036 55.803 -0.013 0.000 0.951 42 Q CB 1.778 30.520 28.738 0.007 0.000 1.114 42 Q HN 0.213 nan 8.270 nan 0.000 0.523 43 V N -0.660 119.275 119.914 0.034 0.000 2.628 43 V HA 0.634 4.754 4.120 0.000 0.000 0.306 43 V C -2.750 173.359 176.094 0.025 0.000 1.045 43 V CA -2.589 59.747 62.300 0.060 0.000 0.905 43 V CB 1.724 33.615 31.823 0.114 0.000 0.997 43 V HN -0.082 nan 8.190 nan 0.000 0.436 44 P HA 0.321 nan 4.420 nan 0.000 0.278 44 P C -0.481 176.686 177.300 -0.222 0.000 1.238 44 P CA 0.300 63.246 63.100 -0.257 0.000 0.794 44 P CB 0.195 31.666 31.700 -0.381 0.000 0.955 45 H N -0.639 118.462 119.070 0.051 0.000 2.820 45 H HA -0.221 4.335 4.556 0.000 0.000 0.295 45 H C 0.898 176.239 175.328 0.022 0.000 1.187 45 H CA 0.736 56.798 56.048 0.025 0.000 1.144 45 H CB -2.648 27.110 29.762 -0.007 0.000 1.354 45 H HN 0.577 nan 8.280 nan 0.000 0.395 46 Y N 1.553 121.852 120.300 -0.001 0.000 2.132 46 Y HA -0.334 4.216 4.550 0.000 0.000 0.280 46 Y C 2.642 178.524 175.900 -0.030 0.000 1.193 46 Y CA 2.869 60.954 58.100 -0.026 0.000 1.157 46 Y CB -0.205 38.232 38.460 -0.038 0.000 0.966 46 Y HN 0.390 nan 8.280 nan 0.000 0.511 47 R N -0.112 120.368 120.500 -0.034 0.000 2.070 47 R HA -0.220 4.120 4.340 0.000 0.000 0.232 47 R C 2.275 178.461 176.300 -0.190 0.000 1.138 47 R CA 2.253 58.276 56.100 -0.127 0.000 0.936 47 R CB -0.343 29.959 30.300 0.004 0.000 0.839 47 R HN 0.475 nan 8.270 nan 0.000 0.429 48 Q N -0.263 119.474 119.800 -0.106 0.000 2.170 48 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 48 Q C 2.057 177.940 176.000 -0.195 0.000 0.976 48 Q CA 1.651 57.378 55.803 -0.126 0.000 0.858 48 Q CB -0.096 28.592 28.738 -0.083 0.000 0.907 48 Q HN 0.455 nan 8.270 nan 0.000 0.433 49 A N 0.745 123.443 122.820 -0.204 0.000 1.898 49 A HA -0.141 4.179 4.320 0.000 0.000 0.216 49 A C 2.007 179.344 177.584 -0.412 0.000 1.181 49 A CA 1.089 52.962 52.037 -0.273 0.000 0.620 49 A CB -0.534 18.356 19.000 -0.184 0.000 0.819 49 A HN 0.355 nan 8.150 nan 0.000 0.442 50 L N 0.142 121.072 121.223 -0.488 0.000 2.201 50 L HA -0.099 4.242 4.340 0.000 0.000 0.212 50 L C 1.414 178.067 176.870 -0.362 0.000 1.105 50 L CA 2.349 56.892 54.840 -0.494 0.000 0.775 50 L CB -0.797 40.851 42.059 -0.686 0.000 0.913 50 L HN 0.360 nan 8.230 nan 0.000 0.440 51 D N -1.024 119.189 120.400 -0.310 0.000 2.117 51 D HA -0.213 4.427 4.640 0.000 0.000 0.198 51 D C 2.207 178.351 176.300 -0.260 0.000 0.982 51 D CA 1.576 55.438 54.000 -0.230 0.000 0.828 51 D CB -0.116 40.579 40.800 -0.176 0.000 0.967 51 D HN 0.356 nan 8.370 nan 0.000 0.464 52 M N -0.031 119.364 119.600 -0.341 0.000 2.159 52 M HA -0.121 4.359 4.480 0.000 0.000 0.263 52 M C 1.664 177.565 176.300 -0.664 0.000 1.063 52 M CA 1.335 56.374 55.300 -0.436 0.000 1.110 52 M CB 0.031 32.342 32.600 -0.481 0.000 1.374 52 M HN 0.028 nan 8.290 nan 0.000 0.411 53 I N 0.086 120.185 120.570 -0.785 0.000 2.315 53 I HA -0.278 3.892 4.170 0.000 0.000 0.248 53 I C 1.673 177.649 176.117 -0.235 0.000 1.117 53 I CA 1.071 61.905 61.300 -0.776 0.000 1.404 53 I CB -0.235 37.404 38.000 -0.602 0.000 1.071 53 I HN 0.332 nan 8.210 nan 0.000 0.419 54 L N 0.117 121.223 121.223 -0.195 0.000 2.611 54 L HA 0.071 4.411 4.340 0.000 0.000 0.229 54 L C -0.292 176.550 176.870 -0.048 0.000 1.137 54 L CA 0.047 54.840 54.840 -0.079 0.000 0.901 54 L CB -0.285 41.723 42.059 -0.086 0.000 1.098 54 L HN 0.243 nan 8.230 nan 0.000 0.456 55 D N 1.560 121.924 120.400 -0.061 0.000 2.956 55 D HA -0.146 4.494 4.640 0.000 0.000 0.240 55 D C -0.494 175.779 176.300 -0.045 0.000 1.141 55 D CA 0.853 54.835 54.000 -0.029 0.000 0.820 55 D CB -0.904 39.909 40.800 0.022 0.000 0.988 55 D HN 0.237 nan 8.370 nan 0.000 0.417 56 L N -0.194 120.985 121.223 -0.074 0.000 2.301 56 L HA 0.401 4.741 4.340 0.000 0.000 0.264 56 L C 0.846 177.676 176.870 -0.066 0.000 1.016 56 L CA -1.200 53.602 54.840 -0.064 0.000 0.821 56 L CB 1.422 43.437 42.059 -0.074 0.000 1.346 56 L HN -0.130 nan 8.230 nan 0.000 0.429 57 E N 3.800 123.968 120.200 -0.053 0.000 2.752 57 E HA -0.039 4.311 4.350 0.000 0.000 0.241 57 E C -2.046 174.518 176.600 -0.061 0.000 1.016 57 E CA -0.687 55.682 56.400 -0.051 0.000 0.952 57 E CB 0.262 29.938 29.700 -0.040 0.000 0.921 57 E HN 0.129 nan 8.360 nan 0.000 0.515 58 P HA 0.035 nan 4.420 nan 0.000 0.249 58 P C -0.784 176.478 177.300 -0.063 0.000 1.737 58 P CA -0.113 62.942 63.100 -0.074 0.000 1.128 58 P CB -0.055 31.599 31.700 -0.077 0.000 1.942 59 D N 0.596 120.961 120.400 -0.059 0.000 7.360 59 D HA -0.239 4.401 4.640 0.000 0.000 0.335 59 D C 0.991 177.266 176.300 -0.041 0.000 2.731 59 D CA 0.878 54.849 54.000 -0.049 0.000 1.590 59 D CB -0.093 40.675 40.800 -0.052 0.000 1.192 59 D HN 0.299 nan 8.370 nan 0.000 1.286 60 E N 1.081 121.261 120.200 -0.034 0.000 2.006 60 E HA -0.115 4.235 4.350 0.000 0.000 0.192 60 E C -0.373 176.208 176.600 -0.030 0.000 0.993 60 E CA 1.969 58.352 56.400 -0.028 0.000 0.808 60 E CB 0.036 29.722 29.700 -0.023 0.000 0.764 60 E HN 0.541 nan 8.360 nan 0.000 0.449 61 E N -0.224 119.957 120.200 -0.031 0.000 6.165 61 E HA -0.155 4.195 4.350 0.000 0.000 0.190 61 E C -1.203 175.381 176.600 -0.026 0.000 1.399 61 E CA 0.140 56.520 56.400 -0.032 0.000 1.382 61 E CB -0.943 28.735 29.700 -0.037 0.000 0.979 61 E HN 0.135 nan 8.360 nan 0.000 0.311 62 L N 2.070 123.279 121.223 -0.022 0.000 2.436 62 L HA 0.470 4.810 4.340 0.000 0.000 0.268 62 L C 0.623 177.484 176.870 -0.015 0.000 0.974 62 L CA -0.359 54.470 54.840 -0.018 0.000 0.826 62 L CB 1.675 43.725 42.059 -0.015 0.000 1.291 62 L HN 0.740 nan 8.230 nan 0.000 0.406 63 E N 2.088 122.279 120.200 -0.014 0.000 6.260 63 E HA -0.301 4.049 4.350 0.000 0.000 0.174 63 E C 0.902 177.495 176.600 -0.012 0.000 1.475 63 E CA 1.469 57.862 56.400 -0.012 0.000 2.515 63 E CB -0.150 29.545 29.700 -0.009 0.000 1.897 63 E HN 0.924 nan 8.360 nan 0.000 0.457 64 D N 0.831 121.225 120.400 -0.009 0.000 2.263 64 D HA -0.337 4.303 4.640 0.000 0.000 0.193 64 D C 0.437 176.731 176.300 -0.009 0.000 1.013 64 D CA 1.801 55.796 54.000 -0.008 0.000 0.892 64 D CB -0.783 40.014 40.800 -0.005 0.000 0.909 64 D HN 0.494 nan 8.370 nan 0.000 0.449 65 N N 2.805 121.500 118.700 -0.010 0.000 1.703 65 N HA -0.084 4.656 4.740 0.000 0.000 0.308 65 N C -2.240 173.261 175.510 -0.015 0.000 1.310 65 N CA -0.101 52.942 53.050 -0.012 0.000 0.904 65 N CB 0.155 38.633 38.487 -0.015 0.000 1.234 65 N HN 0.239 nan 8.380 nan 0.000 0.486 66 P HA -0.138 nan 4.420 nan 0.000 0.261 66 P C 0.032 177.317 177.300 -0.024 0.000 1.165 66 P CA 0.191 63.283 63.100 -0.013 0.000 0.759 66 P CB 0.456 32.153 31.700 -0.005 0.000 0.772 67 N N 4.014 122.698 118.700 -0.026 0.000 2.094 67 N HA -0.291 4.449 4.740 0.000 0.000 0.191 67 N C 1.228 176.702 175.510 -0.059 0.000 1.023 67 N CA 1.770 54.797 53.050 -0.038 0.000 0.857 67 N CB -1.075 37.394 38.487 -0.031 0.000 1.013 67 N HN 0.650 nan 8.380 nan 0.000 0.426 68 Q N -1.739 118.030 119.800 -0.051 0.000 2.397 68 Q HA -0.356 3.985 4.340 0.000 0.000 0.253 68 Q C 0.837 176.767 176.000 -0.116 0.000 1.026 68 Q CA 1.132 56.888 55.803 -0.078 0.000 1.066 68 Q CB -2.247 26.424 28.738 -0.112 0.000 1.553 68 Q HN 0.446 nan 8.270 nan 0.000 0.538 69 S N 0.890 116.543 115.700 -0.077 0.000 2.343 69 S HA -0.182 4.288 4.470 0.000 0.000 0.219 69 S C 0.981 175.554 174.600 -0.045 0.000 1.033 69 S CA 1.716 59.873 58.200 -0.072 0.000 1.014 69 S CB -0.148 63.023 63.200 -0.048 0.000 0.915 69 S HN 0.616 nan 8.310 nan 0.000 0.435 70 D N 1.286 121.680 120.400 -0.011 0.000 2.190 70 D HA -0.094 4.546 4.640 0.000 0.000 0.200 70 D C 1.838 178.163 176.300 0.042 0.000 0.992 70 D CA 1.091 55.108 54.000 0.027 0.000 0.854 70 D CB -0.329 40.493 40.800 0.036 0.000 0.936 70 D HN 0.389 nan 8.370 nan 0.000 0.462 71 L N 0.048 121.283 121.223 0.021 0.000 2.191 71 L HA -0.099 4.241 4.340 0.000 0.000 0.212 71 L C 2.200 179.124 176.870 0.089 0.000 1.103 71 L CA 0.668 55.550 54.840 0.070 0.000 0.769 71 L CB -0.248 41.858 42.059 0.078 0.000 0.908 71 L HN 0.131 nan 8.230 nan 0.000 0.438 72 I N -0.561 119.992 120.570 -0.029 0.000 2.406 72 I HA -0.183 3.987 4.170 0.000 0.000 0.249 72 I C 2.300 178.425 176.117 0.013 0.000 1.122 72 I CA 0.880 62.163 61.300 -0.028 0.000 1.431 72 I CB -0.111 37.807 38.000 -0.136 0.000 1.087 72 I HN 0.257 nan 8.210 nan 0.000 0.424 73 E N 0.715 120.939 120.200 0.040 0.000 2.077 73 E HA -0.265 4.085 4.350 0.000 0.000 0.193 73 E C 2.161 178.856 176.600 0.159 0.000 0.989 73 E CA 1.140 57.608 56.400 0.114 0.000 0.800 73 E CB -0.087 29.702 29.700 0.148 0.000 0.746 73 E HN 0.541 nan 8.360 nan 0.000 0.452 74 Q N 0.256 120.142 119.800 0.143 0.000 2.084 74 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 74 Q C 2.264 178.344 176.000 0.133 0.000 0.978 74 Q CA 1.254 57.153 55.803 0.160 0.000 0.844 74 Q CB -0.165 28.662 28.738 0.148 0.000 0.898 74 Q HN 0.242 nan 8.270 nan 0.000 0.426 75 A N 1.145 124.031 122.820 0.111 0.000 1.933 75 A HA -0.118 4.203 4.320 0.000 0.000 0.218 75 A C 2.293 179.875 177.584 -0.004 0.000 1.175 75 A CA 1.550 53.635 52.037 0.081 0.000 0.628 75 A CB -0.709 18.364 19.000 0.122 0.000 0.814 75 A HN 0.395 nan 8.150 nan 0.000 0.444 76 A N -0.457 122.322 122.820 -0.068 0.000 1.930 76 A HA -0.160 4.160 4.320 0.000 0.000 0.217 76 A C 2.006 179.486 177.584 -0.173 0.000 1.175 76 A CA 1.745 53.626 52.037 -0.259 0.000 0.627 76 A CB -0.483 18.234 19.000 -0.472 0.000 0.815 76 A HN 0.667 nan 8.150 nan 0.000 0.443 77 E N -0.774 119.444 120.200 0.031 0.000 2.077 77 E HA -0.213 4.137 4.350 0.000 0.000 0.193 77 E C 2.033 178.590 176.600 -0.072 0.000 0.989 77 E CA 1.433 57.856 56.400 0.039 0.000 0.800 77 E CB -0.192 29.647 29.700 0.230 0.000 0.746 77 E HN 0.669 nan 8.360 nan 0.000 0.452 78 M N 0.320 119.927 119.600 0.012 0.000 2.132 78 M HA -0.133 4.347 4.480 0.000 0.000 0.263 78 M C 2.200 178.425 176.300 -0.125 0.000 1.065 78 M CA 1.008 56.312 55.300 0.008 0.000 1.122 78 M CB -0.018 32.675 32.600 0.155 0.000 1.365 78 M HN 0.270 nan 8.290 nan 0.000 0.411 79 L N -0.027 121.153 121.223 -0.071 0.000 2.083 79 L HA -0.198 4.142 4.340 0.000 0.000 0.209 79 L C 2.175 178.965 176.870 -0.132 0.000 1.083 79 L CA 1.936 56.739 54.840 -0.061 0.000 0.752 79 L CB -1.315 40.715 42.059 -0.048 0.000 0.899 79 L HN 0.464 nan 8.230 nan 0.000 0.433 80 Y N 0.251 120.364 120.300 -0.312 0.000 2.181 80 Y HA -0.062 4.488 4.550 0.000 0.000 0.288 80 Y C 2.277 177.989 175.900 -0.313 0.000 1.146 80 Y CA 1.657 59.568 58.100 -0.316 0.000 1.164 80 Y CB -0.791 37.419 38.460 -0.417 0.000 0.982 80 Y HN 0.207 nan 8.280 nan 0.000 0.515 81 G N 0.452 108.897 108.800 -0.591 0.000 2.459 81 G HA2 -0.258 3.703 3.960 0.000 0.000 0.217 81 G HA3 -0.258 3.703 3.960 0.000 0.000 0.217 81 G C 1.696 176.378 174.900 -0.364 0.000 1.183 81 G CA 1.296 45.856 45.100 -0.900 0.000 0.776 81 G HN 0.448 nan 8.290 nan 0.000 0.552 82 L N 0.109 121.203 121.223 -0.216 0.000 2.079 82 L HA -0.057 4.283 4.340 0.000 0.000 0.210 82 L C 2.867 179.729 176.870 -0.014 0.000 1.081 82 L CA 0.709 55.563 54.840 0.023 0.000 0.752 82 L CB -0.406 41.686 42.059 0.055 0.000 0.896 82 L HN 0.224 nan 8.230 nan 0.000 0.433 83 I N -1.238 119.278 120.570 -0.091 0.000 2.252 83 I HA -0.309 3.861 4.170 0.000 0.000 0.245 83 I C 2.689 178.760 176.117 -0.077 0.000 1.102 83 I CA 1.087 62.361 61.300 -0.043 0.000 1.385 83 I CB -0.594 37.354 38.000 -0.087 0.000 1.064 83 I HN 0.356 nan 8.210 nan 0.000 0.414 84 H N 1.572 120.431 119.070 -0.351 0.000 2.319 84 H HA -0.215 4.341 4.556 0.000 0.000 0.299 84 H C 2.233 177.462 175.328 -0.164 0.000 1.092 84 H CA 1.892 57.763 56.048 -0.295 0.000 1.302 84 H CB 0.238 29.806 29.762 -0.324 0.000 1.373 84 H HN 0.347 nan 8.280 nan 0.000 0.497 85 A N 1.538 124.309 122.820 -0.082 0.000 1.892 85 A HA -0.219 4.101 4.320 0.000 0.000 0.218 85 A C 2.634 180.165 177.584 -0.089 0.000 1.188 85 A CA 1.817 53.800 52.037 -0.089 0.000 0.631 85 A CB -0.532 18.493 19.000 0.041 0.000 0.822 85 A HN 0.483 nan 8.150 nan 0.000 0.447 86 R N -2.427 118.061 120.500 -0.019 0.000 2.066 86 R HA -0.114 4.226 4.340 0.000 0.000 0.232 86 R C 2.216 178.505 176.300 -0.019 0.000 1.131 86 R CA 1.496 57.614 56.100 0.031 0.000 0.955 86 R CB -0.654 29.723 30.300 0.129 0.000 0.851 86 R HN 0.626 nan 8.270 nan 0.000 0.432 87 Y N 2.667 122.796 120.300 -0.285 0.000 2.114 87 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 87 Y C 1.968 177.619 175.900 -0.416 0.000 1.165 87 Y CA 1.666 59.415 58.100 -0.585 0.000 1.148 87 Y CB -0.323 37.724 38.460 -0.689 0.000 0.972 87 Y HN 0.083 nan 8.280 nan 0.000 0.504 88 I N -1.809 118.474 120.570 -0.479 0.000 3.528 88 I HA -0.042 4.128 4.170 0.000 0.000 0.298 88 I C 0.944 176.958 176.117 -0.172 0.000 1.281 88 I CA 0.853 61.868 61.300 -0.474 0.000 1.269 88 I CB -0.556 37.020 38.000 -0.708 0.000 1.013 88 I HN 0.220 nan 8.210 nan 0.000 0.512 89 L N 0.782 121.912 121.223 -0.155 0.000 2.609 89 L HA 0.171 4.512 4.340 0.000 0.000 0.230 89 L C 1.301 178.123 176.870 -0.079 0.000 1.087 89 L CA 0.144 54.958 54.840 -0.043 0.000 0.874 89 L CB 0.069 42.118 42.059 -0.016 0.000 1.114 89 L HN 0.409 nan 8.230 nan 0.000 0.488 90 T N -3.555 110.898 114.554 -0.168 0.000 2.904 90 T HA 0.110 4.460 4.350 0.000 0.000 0.290 90 T C 1.134 175.739 174.700 -0.158 0.000 1.018 90 T CA -0.574 61.443 62.100 -0.138 0.000 1.075 90 T CB 0.934 69.706 68.868 -0.160 0.000 0.986 90 T HN 0.026 nan 8.240 nan 0.000 0.523 91 N N 0.972 119.623 118.700 -0.080 0.000 2.192 91 N HA -0.147 4.593 4.740 0.000 0.000 0.188 91 N C 1.866 177.332 175.510 -0.073 0.000 1.013 91 N CA 0.756 53.774 53.050 -0.054 0.000 0.863 91 N CB -0.264 38.210 38.487 -0.021 0.000 0.990 91 N HN 0.512 nan 8.380 nan 0.000 0.430 92 R N 1.138 121.562 120.500 -0.127 0.000 2.062 92 R HA -0.008 4.332 4.340 0.000 0.000 0.229 92 R C 2.138 178.261 176.300 -0.294 0.000 1.128 92 R CA 1.278 57.299 56.100 -0.132 0.000 0.960 92 R CB -0.959 29.309 30.300 -0.054 0.000 0.855 92 R HN 0.216 nan 8.270 nan 0.000 0.432 93 G N 1.388 109.776 108.800 -0.686 0.000 2.421 93 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 93 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 93 G C 1.729 176.439 174.900 -0.317 0.000 1.171 93 G CA 0.809 45.384 45.100 -0.874 0.000 0.775 93 G HN 0.309 nan 8.290 nan 0.000 0.543 94 I N 1.519 121.977 120.570 -0.187 0.000 2.248 94 I HA -0.251 3.919 4.170 0.000 0.000 0.248 94 I C 3.303 179.405 176.117 -0.026 0.000 1.107 94 I CA 0.986 62.278 61.300 -0.014 0.000 1.373 94 I CB -0.265 37.746 38.000 0.017 0.000 1.055 94 I HN 0.264 nan 8.210 nan 0.000 0.418 95 A N 0.343 123.147 122.820 -0.026 0.000 1.883 95 A HA -0.272 4.048 4.320 0.000 0.000 0.217 95 A C 2.268 179.841 177.584 -0.019 0.000 1.186 95 A CA 1.699 53.725 52.037 -0.018 0.000 0.624 95 A CB -0.649 18.362 19.000 0.019 0.000 0.822 95 A HN 0.486 nan 8.150 nan 0.000 0.444 96 Q N -1.352 118.451 119.800 0.005 0.000 2.084 96 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 96 Q C 2.212 178.275 176.000 0.104 0.000 0.978 96 Q CA 1.450 57.292 55.803 0.065 0.000 0.844 96 Q CB -0.283 28.523 28.738 0.113 0.000 0.898 96 Q HN 0.557 nan 8.270 nan 0.000 0.426 97 M N 0.268 119.936 119.600 0.113 0.000 2.175 97 M HA -0.116 4.364 4.480 0.000 0.000 0.264 97 M C 2.222 178.662 176.300 0.235 0.000 1.063 97 M CA 0.940 56.390 55.300 0.249 0.000 1.119 97 M CB -0.924 31.831 32.600 0.259 0.000 1.377 97 M HN 0.236 nan 8.290 nan 0.000 0.415 98 L N 0.827 122.067 121.223 0.029 0.000 2.127 98 L HA -0.174 4.167 4.340 0.000 0.000 0.211 98 L C 2.258 179.136 176.870 0.013 0.000 1.089 98 L CA 1.943 56.712 54.840 -0.119 0.000 0.757 98 L CB -0.759 41.021 42.059 -0.465 0.000 0.899 98 L HN 0.215 nan 8.230 nan 0.000 0.434 99 E N 0.324 120.543 120.200 0.031 0.000 2.017 99 E HA -0.232 4.118 4.350 0.000 0.000 0.193 99 E C 2.119 178.756 176.600 0.060 0.000 0.997 99 E CA 1.930 58.356 56.400 0.044 0.000 0.804 99 E CB -0.201 29.527 29.700 0.046 0.000 0.757 99 E HN 0.526 nan 8.360 nan 0.000 0.448 100 K N -0.689 119.752 120.400 0.069 0.000 2.113 100 K HA -0.219 4.101 4.320 0.000 0.000 0.208 100 K C 2.317 178.879 176.600 -0.063 0.000 1.047 100 K CA 1.506 57.749 56.287 -0.072 0.000 0.928 100 K CB -0.557 31.830 32.500 -0.187 0.000 0.716 100 K HN 0.199 nan 8.250 nan 0.000 0.446 101 Y N 2.535 122.885 120.300 0.084 0.000 2.128 101 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 101 Y C 2.044 177.982 175.900 0.063 0.000 1.154 101 Y CA 1.701 59.900 58.100 0.165 0.000 1.149 101 Y CB -0.311 38.237 38.460 0.147 0.000 0.976 101 Y HN 0.094 nan 8.280 nan 0.000 0.505 102 Q N -0.695 119.111 119.800 0.010 0.000 2.291 102 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 102 Q C 1.633 177.602 176.000 -0.052 0.000 0.976 102 Q CA 1.231 57.005 55.803 -0.049 0.000 0.875 102 Q CB 0.001 28.780 28.738 0.068 0.000 0.927 102 Q HN 0.510 nan 8.270 nan 0.000 0.450 103 Q N -1.083 118.683 119.800 -0.057 0.000 2.360 103 Q HA 0.114 4.454 4.340 0.000 0.000 0.202 103 Q C 0.919 176.878 176.000 -0.068 0.000 0.915 103 Q CA 0.746 56.520 55.803 -0.047 0.000 0.943 103 Q CB 0.810 29.514 28.738 -0.057 0.000 1.064 103 Q HN 0.470 nan 8.270 nan 0.000 0.511 104 G N 1.846 110.555 108.800 -0.151 0.000 2.179 104 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 104 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 104 G C 0.322 175.003 174.900 -0.365 0.000 1.010 104 G CA 0.559 45.476 45.100 -0.305 0.000 0.736 104 G HN 0.284 nan 8.290 nan 0.000 0.513 105 D N -0.566 119.591 120.400 -0.404 0.000 2.265 105 D HA -0.006 4.634 4.640 0.000 0.000 0.208 105 D C 1.817 177.809 176.300 -0.513 0.000 0.977 105 D CA 0.978 54.685 54.000 -0.488 0.000 0.871 105 D CB -0.196 40.181 40.800 -0.705 0.000 0.925 105 D HN 0.536 nan 8.370 nan 0.000 0.485 106 F N -0.445 119.392 119.950 -0.188 0.000 2.727 106 F HA 0.394 4.921 4.527 0.000 0.000 0.302 106 F C 1.552 177.145 175.800 -0.345 0.000 1.097 106 F CA 0.291 58.038 58.000 -0.423 0.000 1.330 106 F CB 0.134 38.819 39.000 -0.524 0.000 1.084 106 F HN -0.073 nan 8.300 nan 0.000 0.578 107 G N -0.302 108.320 108.800 -0.295 0.000 2.603 107 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 107 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 107 G C -1.465 173.062 174.900 -0.621 0.000 1.286 107 G CA -1.278 43.602 45.100 -0.365 0.000 0.871 107 G HN 0.039 nan 8.290 nan 0.000 0.568 108 Y N -1.150 119.149 120.300 -0.002 0.000 2.509 108 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 108 Y C 1.217 177.057 175.900 -0.100 0.000 1.038 108 Y CA -0.513 57.563 58.100 -0.039 0.000 1.089 108 Y CB 1.705 40.137 38.460 -0.046 0.000 1.241 108 Y HN 0.885 nan 8.280 nan 0.000 0.468 109 C N 5.917 125.218 119.300 0.000 0.000 2.596 109 C HA 0.068 4.529 4.460 0.000 0.000 0.414 109 C C -0.617 174.248 174.990 -0.208 0.000 1.396 109 C CA -1.137 57.754 59.018 -0.211 0.000 1.698 109 C CB -0.068 27.557 27.740 -0.193 0.000 2.572 109 C HN 0.718 nan 8.230 nan 0.000 0.604 110 P HA -0.045 nan 4.420 nan 0.000 0.229 110 P C 0.220 177.410 177.300 -0.183 0.000 1.160 110 P CA 0.660 63.633 63.100 -0.213 0.000 0.777 110 P CB -0.018 31.564 31.700 -0.197 0.000 0.814 111 R N 0.227 120.596 120.500 -0.218 0.000 2.538 111 R HA 0.070 4.410 4.340 0.000 0.000 0.282 111 R C 1.479 177.690 176.300 -0.149 0.000 1.009 111 R CA -0.337 55.692 56.100 -0.117 0.000 1.063 111 R CB 0.673 30.952 30.300 -0.035 0.000 0.945 111 R HN -0.076 nan 8.270 nan 0.000 0.414 112 V N 3.952 123.720 119.914 -0.244 0.000 2.392 112 V HA -0.269 3.851 4.120 0.000 0.000 0.249 112 V C 1.219 177.090 176.094 -0.372 0.000 1.059 112 V CA 1.732 63.809 62.300 -0.371 0.000 1.051 112 V CB -0.494 30.981 31.823 -0.579 0.000 0.658 112 V HN 0.720 nan 8.190 nan 0.000 0.455 113 Y N -2.068 118.221 120.300 -0.018 0.000 2.546 113 Y HA 0.016 4.566 4.550 0.000 0.000 0.287 113 Y C 2.330 178.217 175.900 -0.021 0.000 1.158 113 Y CA 0.014 58.104 58.100 -0.017 0.000 1.307 113 Y CB -0.947 37.507 38.460 -0.010 0.000 1.036 113 Y HN 0.222 nan 8.280 nan 0.000 0.532 114 C N -0.022 119.314 119.300 0.061 0.000 2.562 114 C HA -0.007 4.453 4.460 0.000 0.000 0.266 114 C C 0.777 175.774 174.990 0.011 0.000 1.382 114 C CA 0.212 59.247 59.018 0.028 0.000 1.742 114 C CB -1.477 26.252 27.740 -0.019 0.000 1.812 114 C HN 0.543 nan 8.230 nan 0.000 0.559 115 E N 1.327 121.525 120.200 -0.005 0.000 2.197 115 E HA -0.217 4.134 4.350 0.000 0.000 0.184 115 E C -0.155 176.424 176.600 -0.035 0.000 1.439 115 E CA 0.194 56.581 56.400 -0.023 0.000 0.688 115 E CB -1.573 28.128 29.700 0.000 0.000 1.090 115 E HN 0.657 nan 8.360 nan 0.000 0.341 116 N N 0.040 118.717 118.700 -0.038 0.000 2.725 116 N HA -0.213 4.527 4.740 0.000 0.000 0.251 116 N C -0.056 175.518 175.510 0.106 0.000 1.031 116 N CA 1.537 54.580 53.050 -0.013 0.000 0.720 116 N CB -0.426 37.933 38.487 -0.212 0.000 0.930 116 N HN 0.577 nan 8.380 nan 0.000 0.543 117 Q N 1.518 121.376 119.800 0.097 0.000 2.297 117 Q HA 0.248 4.588 4.340 0.000 0.000 0.267 117 Q C -2.271 173.840 176.000 0.185 0.000 1.006 117 Q CA -1.049 54.825 55.803 0.118 0.000 0.896 117 Q CB 0.779 29.555 28.738 0.063 0.000 1.186 117 Q HN 0.219 nan 8.270 nan 0.000 0.392 118 P HA -0.006 nan 4.420 nan 0.000 0.269 118 P C -0.798 176.617 177.300 0.191 0.000 1.209 118 P CA 0.335 63.456 63.100 0.036 0.000 0.776 118 P CB 0.742 32.307 31.700 -0.225 0.000 0.876 119 M N 1.647 121.325 119.600 0.130 0.000 2.706 119 M HA 0.462 4.942 4.480 0.000 0.000 0.304 119 M C -0.180 176.256 176.300 0.225 0.000 1.217 119 M CA -1.187 54.222 55.300 0.183 0.000 0.922 119 M CB 1.091 33.709 32.600 0.030 0.000 1.637 119 M HN 0.113 nan 8.290 nan 0.000 0.492 120 L N 2.001 123.260 121.223 0.060 0.000 2.342 120 L HA 0.648 4.988 4.340 0.000 0.000 0.271 120 L C -2.228 174.411 176.870 -0.385 0.000 1.008 120 L CA -1.943 52.742 54.840 -0.259 0.000 0.818 120 L CB 1.385 43.334 42.059 -0.184 0.000 1.296 120 L HN 0.371 nan 8.230 nan 0.000 0.427 121 P HA 0.407 nan 4.420 nan 0.000 0.274 121 P C -0.825 176.340 177.300 -0.225 0.000 1.237 121 P CA -0.287 62.403 63.100 -0.684 0.000 0.793 121 P CB 2.358 33.374 31.700 -1.140 0.000 0.977 122 I N -0.556 119.909 120.570 -0.175 0.000 2.984 122 I HA 0.592 4.763 4.170 0.000 0.000 0.303 122 I C -1.072 175.050 176.117 0.009 0.000 1.381 122 I CA -0.856 60.447 61.300 0.005 0.000 0.988 122 I CB 2.318 40.325 38.000 0.011 0.000 1.307 122 I HN 0.467 nan 8.210 nan 0.000 0.460 123 G N 4.584 113.426 108.800 0.070 0.000 2.416 123 G HA2 0.527 4.488 3.960 0.000 0.000 0.329 123 G HA3 0.527 4.488 3.960 0.000 0.000 0.329 123 G C 0.041 174.959 174.900 0.030 0.000 1.173 123 G CA -0.527 44.611 45.100 0.063 0.000 0.929 123 G HN 0.645 nan 8.290 nan 0.000 0.475 124 L N 0.565 121.798 121.223 0.016 0.000 2.492 124 L HA 0.224 4.564 4.340 0.000 0.000 0.223 124 L C 1.301 178.174 176.870 0.005 0.000 1.132 124 L CA 0.526 55.369 54.840 0.005 0.000 0.850 124 L CB 0.250 42.307 42.059 -0.003 0.000 0.966 124 L HN 0.484 nan 8.230 nan 0.000 0.454 125 S N -1.691 114.016 115.700 0.011 0.000 2.570 125 S HA 0.260 4.730 4.470 0.000 0.000 0.270 125 S C -0.504 174.107 174.600 0.020 0.000 1.149 125 S CA -0.726 57.480 58.200 0.010 0.000 0.837 125 S CB 1.568 64.770 63.200 0.003 0.000 1.124 125 S HN 0.059 nan 8.310 nan 0.000 0.465 126 D N 1.674 122.086 120.400 0.019 0.000 2.369 126 D HA 0.255 4.895 4.640 0.000 0.000 0.211 126 D C 0.056 176.375 176.300 0.031 0.000 1.077 126 D CA 0.360 54.379 54.000 0.031 0.000 0.842 126 D CB 0.288 41.104 40.800 0.027 0.000 0.947 126 D HN 0.498 nan 8.370 nan 0.000 0.509 127 I N 2.608 123.190 120.570 0.019 0.000 2.325 127 I HA 0.171 4.341 4.170 0.000 0.000 0.291 127 I C -2.259 173.866 176.117 0.013 0.000 1.019 127 I CA -1.949 59.364 61.300 0.021 0.000 1.302 127 I CB 1.136 39.144 38.000 0.014 0.000 1.401 127 I HN -0.420 nan 8.210 nan 0.000 0.485 128 P HA 0.037 nan 4.420 nan 0.000 0.267 128 P C 0.880 178.186 177.300 0.010 0.000 1.200 128 P CA 0.608 63.713 63.100 0.009 0.000 0.772 128 P CB 0.633 32.389 31.700 0.093 0.000 0.855 129 G N 1.457 110.252 108.800 -0.009 0.000 2.205 129 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 129 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 129 G C 1.147 176.051 174.900 0.006 0.000 0.980 129 G CA 0.127 45.235 45.100 0.014 0.000 0.632 129 G HN 0.482 nan 8.290 nan 0.000 0.533 130 E N 0.212 120.410 120.200 -0.004 0.000 2.008 130 E HA 0.404 4.754 4.350 0.000 0.000 0.191 130 E C 1.471 178.066 176.600 -0.008 0.000 0.986 130 E CA 1.555 57.953 56.400 -0.003 0.000 0.807 130 E CB -0.129 29.569 29.700 -0.003 0.000 0.766 130 E HN 1.313 nan 8.360 nan 0.000 0.450 131 A N 0.134 122.946 122.820 -0.013 0.000 2.587 131 A HA 0.586 4.906 4.320 0.000 0.000 0.293 131 A C -0.398 177.179 177.584 -0.013 0.000 1.087 131 A CA -0.699 51.330 52.037 -0.014 0.000 0.692 131 A CB 1.272 20.265 19.000 -0.013 0.000 1.291 131 A HN -0.029 nan 8.150 nan 0.000 0.407 132 M N 0.906 120.501 119.600 -0.010 0.000 2.227 132 M HA 0.286 4.766 4.480 0.000 0.000 0.316 132 M C 0.597 176.911 176.300 0.024 0.000 1.144 132 M CA -0.532 54.776 55.300 0.013 0.000 1.121 132 M CB 1.016 33.621 32.600 0.008 0.000 1.440 132 M HN 0.583 nan 8.290 nan 0.000 0.473 133 V N 3.606 123.547 119.914 0.045 0.000 2.763 133 V HA 0.033 4.153 4.120 0.000 0.000 0.306 133 V C 0.189 176.287 176.094 0.006 0.000 1.059 133 V CA 0.495 62.785 62.300 -0.016 0.000 1.138 133 V CB 0.119 31.845 31.823 -0.161 0.000 0.940 133 V HN 0.681 nan 8.190 nan 0.000 0.489 134 K N 5.602 125.982 120.400 -0.034 0.000 2.346 134 K HA 0.646 4.966 4.320 0.000 0.000 0.238 134 K C -1.109 175.468 176.600 -0.038 0.000 1.039 134 K CA -0.696 55.595 56.287 0.007 0.000 0.861 134 K CB 1.869 34.380 32.500 0.018 0.000 1.278 134 K HN 0.611 nan 8.250 nan 0.000 0.460 135 L N 1.244 122.490 121.223 0.038 0.000 2.341 135 L HA 0.405 4.746 4.340 0.000 0.000 0.278 135 L C -0.963 176.008 176.870 0.168 0.000 1.005 135 L CA -1.125 53.728 54.840 0.021 0.000 0.818 135 L CB 1.231 43.299 42.059 0.015 0.000 1.259 135 L HN 0.489 nan 8.230 nan 0.000 0.418 136 Y N 3.433 123.738 120.300 0.010 0.000 2.331 136 Y HA 0.378 4.928 4.550 0.000 0.000 0.338 136 Y C -0.254 175.712 175.900 0.110 0.000 0.976 136 Y CA -0.846 57.295 58.100 0.069 0.000 1.137 136 Y CB 1.374 39.846 38.460 0.020 0.000 1.172 136 Y HN 0.658 nan 8.280 nan 0.000 0.478 137 C N 10.581 129.632 119.300 -0.415 0.000 2.325 137 C HA 0.397 4.857 4.460 0.000 0.000 0.347 137 C C -1.116 173.422 174.990 -0.755 0.000 1.263 137 C CA -2.102 56.708 59.018 -0.348 0.000 1.806 137 C CB 0.217 27.879 27.740 -0.130 0.000 2.405 137 C HN 0.846 nan 8.230 nan 0.000 0.537 138 P HA -0.091 nan 4.420 nan 0.000 0.233 138 P C 1.140 178.295 177.300 -0.241 0.000 1.167 138 P CA 1.185 64.092 63.100 -0.322 0.000 0.770 138 P CB 0.139 31.770 31.700 -0.114 0.000 0.837 139 K N 0.584 120.889 120.400 -0.158 0.000 2.029 139 K HA -0.059 4.261 4.320 0.000 0.000 0.205 139 K C 1.987 178.541 176.600 -0.077 0.000 1.042 139 K CA 1.726 57.959 56.287 -0.090 0.000 0.949 139 K CB -0.311 32.168 32.500 -0.034 0.000 0.740 139 K HN 0.210 nan 8.250 nan 0.000 0.442 140 C N 0.485 119.746 119.300 -0.065 0.000 2.626 140 C HA 0.404 4.864 4.460 0.000 0.000 0.266 140 C C 1.026 175.991 174.990 -0.041 0.000 1.317 140 C CA -0.556 58.453 59.018 -0.015 0.000 1.716 140 C CB -1.127 26.646 27.740 0.056 0.000 1.819 140 C HN 0.633 nan 8.230 nan 0.000 0.578 141 M N 1.301 120.806 119.600 -0.158 0.000 2.393 141 M HA -0.170 4.310 4.480 0.000 0.000 0.201 141 M C -0.530 175.756 176.300 -0.023 0.000 0.403 141 M CA 1.102 56.311 55.300 -0.153 0.000 0.471 141 M CB -1.788 30.842 32.600 0.049 0.000 1.669 141 M HN 0.640 nan 8.290 nan 0.000 0.864 142 D N -0.612 119.746 120.400 -0.070 0.000 2.414 142 D HA 0.722 5.362 4.640 0.000 0.000 0.241 142 D C -0.840 175.423 176.300 -0.061 0.000 1.008 142 D CA -0.357 53.614 54.000 -0.047 0.000 1.001 142 D CB 2.299 43.026 40.800 -0.122 0.000 1.277 142 D HN -0.039 nan 8.370 nan 0.000 0.538 143 V N 2.312 122.094 119.914 -0.220 0.000 2.417 143 V HA 0.367 4.487 4.120 0.000 0.000 0.291 143 V C -0.900 174.940 176.094 -0.424 0.000 1.024 143 V CA -0.489 61.733 62.300 -0.130 0.000 0.861 143 V CB 0.886 32.700 31.823 -0.015 0.000 0.985 143 V HN 0.400 nan 8.190 nan 0.000 0.436 144 Y N 1.264 121.578 120.300 0.023 0.000 2.549 144 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 144 Y C 0.765 176.685 175.900 0.033 0.000 1.053 144 Y CA -0.914 57.200 58.100 0.022 0.000 1.105 144 Y CB 1.742 40.214 38.460 0.020 0.000 1.258 144 Y HN 0.461 nan 8.280 nan 0.000 0.478 145 T N 3.988 118.661 114.554 0.198 0.000 2.817 145 T HA 0.310 4.660 4.350 0.000 0.000 0.293 145 T C -2.525 172.312 174.700 0.228 0.000 0.964 145 T CA -1.330 60.860 62.100 0.150 0.000 1.085 145 T CB 0.614 69.523 68.868 0.068 0.000 0.921 145 T HN 0.227 nan 8.240 nan 0.000 0.502 146 P HA 0.043 nan 4.420 nan 0.000 0.264 146 P C 0.896 178.387 177.300 0.319 0.000 1.183 146 P CA -0.211 63.077 63.100 0.314 0.000 0.763 146 P CB 0.571 32.504 31.700 0.389 0.000 0.807 147 K N 1.156 121.690 120.400 0.223 0.000 2.097 147 K HA -0.065 4.255 4.320 0.000 0.000 0.206 147 K C 0.886 177.555 176.600 0.114 0.000 1.049 147 K CA 0.943 57.329 56.287 0.166 0.000 0.933 147 K CB -0.264 32.307 32.500 0.118 0.000 0.717 147 K HN 0.296 nan 8.250 nan 0.000 0.442 148 S N 1.131 116.880 115.700 0.081 0.000 2.513 148 S HA 0.083 4.553 4.470 0.000 0.000 0.276 148 S C 0.902 175.245 174.600 -0.428 0.000 1.254 148 S CA -0.441 57.703 58.200 -0.094 0.000 1.053 148 S CB 1.267 64.409 63.200 -0.097 0.000 0.958 148 S HN 0.442 nan 8.310 nan 0.000 0.491 149 S N 4.959 120.377 115.700 -0.470 0.000 2.507 149 S HA -0.136 4.335 4.470 0.000 0.000 0.235 149 S C 1.728 176.048 174.600 -0.467 0.000 0.988 149 S CA 0.648 58.404 58.200 -0.740 0.000 0.944 149 S CB -0.425 62.673 63.200 -0.170 0.000 0.762 149 S HN 0.895 nan 8.310 nan 0.000 0.526 150 R N 1.087 121.336 120.500 -0.418 0.000 2.237 150 R HA -0.038 4.302 4.340 0.000 0.000 0.219 150 R C 0.917 176.968 176.300 -0.415 0.000 1.080 150 R CA 1.618 57.480 56.100 -0.397 0.000 0.995 150 R CB -0.647 29.336 30.300 -0.528 0.000 0.875 150 R HN 0.597 nan 8.270 nan 0.000 0.462 151 H N -1.069 117.861 119.070 -0.234 0.000 2.594 151 H HA 0.190 4.746 4.556 0.000 0.000 0.279 151 H C 0.286 175.636 175.328 0.037 0.000 1.042 151 H CA -0.093 55.855 56.048 -0.166 0.000 1.177 151 H CB 0.385 29.978 29.762 -0.281 0.000 1.524 151 H HN 0.451 nan 8.280 nan 0.000 0.537 152 H N -0.640 118.461 119.070 0.052 0.000 2.547 152 H HA 0.032 4.588 4.556 0.000 0.000 0.274 152 H C 0.429 175.504 175.328 -0.422 0.000 1.024 152 H CA 0.286 56.239 56.048 -0.158 0.000 1.155 152 H CB 0.352 29.970 29.762 -0.240 0.000 1.344 152 H HN 0.535 nan 8.280 nan 0.000 0.598 153 H N -1.507 117.667 119.070 0.173 0.000 3.052 153 H HA 0.152 4.708 4.556 0.000 0.000 0.257 153 H C -0.067 175.369 175.328 0.180 0.000 1.193 153 H CA -0.169 55.966 56.048 0.145 0.000 1.072 153 H CB 0.879 30.707 29.762 0.111 0.000 1.685 153 H HN -0.006 nan 8.280 nan 0.000 0.630 154 T N 1.709 116.428 114.554 0.274 0.000 2.728 154 T HA 0.018 4.368 4.350 0.000 0.000 0.296 154 T C -0.032 174.807 174.700 0.233 0.000 0.940 154 T CA -0.562 61.744 62.100 0.344 0.000 1.013 154 T CB 0.916 69.993 68.868 0.347 0.000 0.912 154 T HN 0.268 nan 8.240 nan 0.000 0.484 155 D N 2.504 122.985 120.400 0.135 0.000 2.458 155 D HA 0.045 4.685 4.640 0.000 0.000 0.243 155 D C 1.362 177.624 176.300 -0.063 0.000 1.146 155 D CA 0.118 54.033 54.000 -0.140 0.000 0.877 155 D CB 1.261 41.713 40.800 -0.580 0.000 1.176 155 D HN 0.692 nan 8.370 nan 0.000 0.461 156 G N 2.869 111.673 108.800 0.008 0.000 2.534 156 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 156 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 156 G C 1.381 176.373 174.900 0.154 0.000 1.128 156 G CA 0.730 45.909 45.100 0.132 0.000 0.784 156 G HN 0.591 nan 8.290 nan 0.000 0.542 157 A N 0.206 123.004 122.820 -0.036 0.000 2.125 157 A HA 0.055 4.375 4.320 0.000 0.000 0.219 157 A C 1.806 179.484 177.584 0.156 0.000 1.156 157 A CA 0.771 52.815 52.037 0.012 0.000 0.671 157 A CB -0.443 18.528 19.000 -0.049 0.000 0.794 157 A HN 0.383 nan 8.150 nan 0.000 0.459 158 Y N -2.009 118.385 120.300 0.156 0.000 2.529 158 Y HA 0.175 4.725 4.550 0.000 0.000 0.290 158 Y C 0.916 176.557 175.900 -0.432 0.000 1.177 158 Y CA -0.361 57.711 58.100 -0.047 0.000 1.305 158 Y CB -0.662 37.819 38.460 0.034 0.000 1.047 158 Y HN 0.407 nan 8.280 nan 0.000 0.522 159 F N -1.423 118.619 119.950 0.153 0.000 2.819 159 F HA 0.494 5.022 4.527 0.000 0.000 0.325 159 F C 1.497 177.301 175.800 0.007 0.000 1.041 159 F CA 0.090 58.091 58.000 0.002 0.000 1.184 159 F CB 0.104 39.059 39.000 -0.076 0.000 1.019 159 F HN -0.077 nan 8.300 nan 0.000 0.590 160 G N 0.859 109.773 108.800 0.190 0.000 2.787 160 G HA2 -0.213 3.747 3.960 0.000 0.000 0.685 160 G HA3 -0.213 3.747 3.960 0.000 0.000 0.685 160 G C 0.702 175.668 174.900 0.110 0.000 1.437 160 G CA -0.019 45.154 45.100 0.121 0.000 0.872 160 G HN 0.393 nan 8.290 nan 0.000 0.566 161 T N -2.386 112.201 114.554 0.055 0.000 3.067 161 T HA 0.358 4.708 4.350 0.000 0.000 0.257 161 T C 1.982 176.677 174.700 -0.009 0.000 1.105 161 T CA 1.463 63.574 62.100 0.018 0.000 1.104 161 T CB 0.514 69.380 68.868 -0.004 0.000 0.925 161 T HN 1.836 nan 8.240 nan 0.000 0.498 162 G N -0.159 108.646 108.800 0.007 0.000 3.324 162 G HA2 0.268 4.228 3.960 0.000 0.000 0.251 162 G HA3 0.268 4.228 3.960 0.000 0.000 0.251 162 G C 0.674 175.577 174.900 0.004 0.000 1.072 162 G CA -0.333 44.750 45.100 -0.028 0.000 0.787 162 G HN 0.363 nan 8.290 nan 0.000 0.537 163 F N 3.057 122.958 119.950 -0.082 0.000 2.046 163 F HA 0.021 4.548 4.527 0.000 0.000 0.297 163 F C -0.292 175.417 175.800 -0.151 0.000 1.123 163 F CA 0.924 58.858 58.000 -0.111 0.000 1.199 163 F CB -0.915 38.024 39.000 -0.101 0.000 0.972 163 F HN 0.054 nan 8.300 nan 0.000 0.474 164 P HA -0.226 nan 4.420 nan 0.000 0.216 164 P C 1.694 178.733 177.300 -0.436 0.000 1.150 164 P CA 2.097 64.756 63.100 -0.736 0.000 0.843 164 P CB -0.423 30.975 31.700 -0.504 0.000 0.787 165 H N -1.069 117.795 119.070 -0.343 0.000 2.326 165 H HA -0.057 4.499 4.556 0.000 0.000 0.301 165 H C 1.866 177.091 175.328 -0.172 0.000 1.081 165 H CA 1.460 57.406 56.048 -0.171 0.000 1.334 165 H CB -0.622 29.053 29.762 -0.146 0.000 1.385 165 H HN -0.060 nan 8.280 nan 0.000 0.504 166 M N 0.636 120.224 119.600 -0.019 0.000 2.082 166 M HA -0.181 4.299 4.480 0.000 0.000 0.258 166 M C 2.772 178.955 176.300 -0.195 0.000 1.069 166 M CA 1.082 56.345 55.300 -0.063 0.000 1.102 166 M CB -1.176 31.383 32.600 -0.069 0.000 1.336 166 M HN 0.361 nan 8.290 nan 0.000 0.404 167 L N -0.581 120.355 121.223 -0.478 0.000 2.012 167 L HA -0.234 4.107 4.340 0.000 0.000 0.210 167 L C 2.026 178.633 176.870 -0.439 0.000 1.073 167 L CA 1.652 56.155 54.840 -0.560 0.000 0.748 167 L CB -0.444 40.982 42.059 -1.056 0.000 0.891 167 L HN 0.090 nan 8.230 nan 0.000 0.431 168 F N -1.107 118.710 119.950 -0.221 0.000 2.407 168 F HA -0.123 4.404 4.527 0.000 0.000 0.299 168 F C 2.227 177.966 175.800 -0.102 0.000 1.097 168 F CA 0.616 58.538 58.000 -0.131 0.000 1.422 168 F CB -0.479 38.420 39.000 -0.168 0.000 1.067 168 F HN 0.110 nan 8.300 nan 0.000 0.539 169 M N -0.708 118.899 119.600 0.012 0.000 2.175 169 M HA -0.087 4.393 4.480 0.000 0.000 0.264 169 M C 2.207 178.489 176.300 -0.030 0.000 1.063 169 M CA 1.159 56.462 55.300 0.007 0.000 1.119 169 M CB -1.088 31.541 32.600 0.048 0.000 1.377 169 M HN -0.032 nan 8.290 nan 0.000 0.415 170 V N -1.316 118.546 119.914 -0.088 0.000 2.951 170 V HA -0.104 4.016 4.120 0.000 0.000 0.255 170 V C 0.655 176.490 176.094 -0.433 0.000 1.088 170 V CA 0.948 63.108 62.300 -0.234 0.000 1.109 170 V CB -0.509 31.161 31.823 -0.255 0.000 0.724 170 V HN 0.388 nan 8.190 nan 0.000 0.471 171 H N -1.058 118.013 119.070 0.002 0.000 2.439 171 H HA 0.242 4.798 4.556 0.000 0.000 0.230 171 H C -1.963 173.506 175.328 0.234 0.000 1.420 171 H CA -1.417 54.695 56.048 0.107 0.000 1.305 171 H CB 0.892 30.660 29.762 0.010 0.000 1.667 171 H HN 0.274 nan 8.280 nan 0.000 0.515 172 P HA -0.224 nan 4.420 nan 0.000 0.218 172 P C 1.827 179.257 177.300 0.217 0.000 1.146 172 P CA 1.270 64.488 63.100 0.197 0.000 0.820 172 P CB 0.351 32.107 31.700 0.093 0.000 0.778 173 E N -1.025 119.315 120.200 0.234 0.000 2.265 173 E HA -0.210 4.140 4.350 0.000 0.000 0.196 173 E C 1.002 177.663 176.600 0.101 0.000 0.996 173 E CA 1.420 57.897 56.400 0.129 0.000 0.832 173 E CB -1.116 28.623 29.700 0.065 0.000 0.756 173 E HN 0.358 nan 8.360 nan 0.000 0.491 174 Y N 1.044 121.492 120.300 0.248 0.000 2.482 174 Y HA 0.188 4.738 4.550 0.000 0.000 0.270 174 Y C 1.333 177.437 175.900 0.340 0.000 1.152 174 Y CA -0.236 58.060 58.100 0.326 0.000 1.292 174 Y CB 0.091 38.784 38.460 0.388 0.000 1.070 174 Y HN -0.094 nan 8.280 nan 0.000 0.528 175 R N 2.119 122.790 120.500 0.286 0.000 2.401 175 R HA 0.149 4.489 4.340 0.000 0.000 0.299 175 R C -2.623 173.629 176.300 -0.081 0.000 1.064 175 R CA -1.539 54.462 56.100 -0.166 0.000 1.000 175 R CB 0.142 30.307 30.300 -0.225 0.000 0.973 175 R HN -0.074 nan 8.270 nan 0.000 0.438 176 P HA -0.057 nan 4.420 nan 0.000 0.264 176 P C -1.070 176.196 177.300 -0.058 0.000 1.183 176 P CA 0.410 63.481 63.100 -0.049 0.000 0.763 176 P CB 0.519 32.184 31.700 -0.057 0.000 0.807 177 K N 3.657 124.038 120.400 -0.032 0.000 2.211 177 K HA 0.389 4.709 4.320 0.000 0.000 0.275 177 K C 0.253 176.836 176.600 -0.029 0.000 1.024 177 K CA -0.511 55.757 56.287 -0.031 0.000 0.887 177 K CB 1.168 33.655 32.500 -0.022 0.000 1.084 177 K HN 0.434 nan 8.250 nan 0.000 0.463 178 R N 0.000 120.481 120.500 -0.032 0.000 2.786 178 R HA 0.000 4.340 4.340 0.000 0.000 0.208 178 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 178 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535