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 3hr5_1_P DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRSSQSLV HNNANTYLHW YQQKPGKAPK DATA SEQUENCE LLIYKVSNRF SGVPSRFSGS GSGTDFTLTI SSLQPEDFAT YYcSQNTLVP DATA SEQUENCE WTFGQGTKVE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNRGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.037 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 I N 3.076 123.671 120.570 0.042 0.000 2.301 2 I HA 0.192 4.381 4.170 0.032 0.000 0.292 2 I C 0.555 176.697 176.117 0.042 0.000 1.046 2 I CA -0.581 60.742 61.300 0.039 0.000 1.282 2 I CB 0.930 38.949 38.000 0.033 0.000 1.409 2 I HN 0.253 nan 8.210 nan 0.000 0.484 3 Q N 6.520 126.347 119.800 0.045 0.000 2.352 3 Q HA 0.351 4.710 4.340 0.032 0.000 0.260 3 Q C -0.585 175.447 176.000 0.052 0.000 0.976 3 Q CA 0.170 56.004 55.803 0.052 0.000 0.881 3 Q CB 1.720 30.488 28.738 0.050 0.000 1.235 3 Q HN 0.504 nan 8.270 nan 0.000 0.419 4 M N 2.695 122.332 119.600 0.062 0.000 2.053 4 M HA 0.259 4.757 4.480 0.032 0.000 0.297 4 M C -0.909 175.441 176.300 0.082 0.000 0.921 4 M CA -0.383 54.953 55.300 0.059 0.000 0.918 4 M CB 1.410 34.033 32.600 0.039 0.000 1.499 4 M HN 0.283 nan 8.290 nan 0.000 0.422 5 T N 2.731 117.336 114.554 0.084 0.000 2.788 5 T HA 0.417 4.785 4.350 0.032 0.000 0.296 5 T C -0.113 174.654 174.700 0.112 0.000 1.009 5 T CA -0.378 61.778 62.100 0.093 0.000 0.949 5 T CB 1.568 70.483 68.868 0.078 0.000 0.946 5 T HN 0.532 nan 8.240 nan 0.000 0.453 6 Q N 1.775 121.650 119.800 0.125 0.000 2.230 6 Q HA 0.637 4.996 4.340 0.032 0.000 0.248 6 Q C -0.788 175.291 176.000 0.132 0.000 0.915 6 Q CA -0.419 55.480 55.803 0.159 0.000 0.900 6 Q CB 0.953 29.794 28.738 0.172 0.000 1.229 6 Q HN 0.594 nan 8.270 nan 0.000 0.439 7 S N 3.498 119.282 115.700 0.140 0.000 2.575 7 S HA 0.513 5.002 4.470 0.032 0.000 0.278 7 S C -2.538 172.115 174.600 0.087 0.000 1.139 7 S CA -0.992 57.267 58.200 0.100 0.000 0.954 7 S CB 1.745 64.995 63.200 0.083 0.000 1.054 7 S HN 0.545 nan 8.310 nan 0.000 0.483 8 P HA 0.381 nan 4.420 nan 0.000 0.297 8 P C 0.213 177.556 177.300 0.073 0.000 1.303 8 P CA -0.428 62.711 63.100 0.064 0.000 0.753 8 P CB 0.656 32.388 31.700 0.054 0.000 1.281 9 S N -1.796 113.943 115.700 0.065 0.000 2.486 9 S HA 0.101 4.590 4.470 0.032 0.000 0.220 9 S C 0.865 175.502 174.600 0.061 0.000 1.011 9 S CA 0.379 58.616 58.200 0.062 0.000 0.921 9 S CB -0.280 62.954 63.200 0.057 0.000 0.785 9 S HN 0.756 nan 8.310 nan 0.000 0.517 10 S N 0.504 116.245 115.700 0.069 0.000 2.567 10 S HA 0.718 5.207 4.470 0.032 0.000 0.270 10 S C -1.610 173.040 174.600 0.084 0.000 1.152 10 S CA -1.128 57.122 58.200 0.083 0.000 0.835 10 S CB 1.402 64.655 63.200 0.088 0.000 1.115 10 S HN 0.336 nan 8.310 nan 0.000 0.459 11 L N -1.498 119.787 121.223 0.103 0.000 2.556 11 L HA 0.917 5.276 4.340 0.032 0.000 0.257 11 L C -1.001 175.946 176.870 0.127 0.000 0.955 11 L CA -0.671 54.227 54.840 0.096 0.000 0.850 11 L CB 1.704 43.804 42.059 0.068 0.000 1.398 11 L HN 0.588 nan 8.230 nan 0.000 0.412 12 S N 0.974 116.747 115.700 0.122 0.000 2.475 12 S HA 0.966 5.455 4.470 0.032 0.000 0.298 12 S C -0.315 174.345 174.600 0.100 0.000 1.119 12 S CA -0.085 58.202 58.200 0.144 0.000 1.085 12 S CB 1.552 64.857 63.200 0.175 0.000 1.028 12 S HN 1.091 nan 8.310 nan 0.000 0.489 13 A N 2.135 125.007 122.820 0.087 0.000 2.515 13 A HA 0.770 5.109 4.320 0.032 0.000 0.298 13 A C -0.168 177.433 177.584 0.029 0.000 1.059 13 A CA -0.727 51.337 52.037 0.046 0.000 0.698 13 A CB 1.238 20.252 19.000 0.024 0.000 1.289 13 A HN 0.618 nan 8.150 nan 0.000 0.404 14 S N -0.116 115.590 115.700 0.009 0.000 2.593 14 S HA 0.351 4.840 4.470 0.032 0.000 0.269 14 S C 0.522 175.108 174.600 -0.023 0.000 1.334 14 S CA -0.470 57.722 58.200 -0.014 0.000 1.015 14 S CB 0.875 64.067 63.200 -0.013 0.000 0.912 14 S HN 0.705 nan 8.310 nan 0.000 0.541 15 V N 2.148 122.040 119.914 -0.035 0.000 2.599 15 V HA 0.352 4.491 4.120 0.032 0.000 0.300 15 V C 1.489 177.561 176.094 -0.036 0.000 1.034 15 V CA 1.593 63.872 62.300 -0.035 0.000 1.115 15 V CB -0.021 31.778 31.823 -0.039 0.000 0.934 15 V HN 1.261 nan 8.190 nan 0.000 0.485 16 G N 3.911 112.685 108.800 -0.044 0.000 2.195 16 G HA2 -0.199 3.780 3.960 0.032 0.000 0.246 16 G HA3 -0.199 3.780 3.960 0.032 0.000 0.246 16 G C -0.042 174.825 174.900 -0.054 0.000 0.984 16 G CA 0.085 45.156 45.100 -0.050 0.000 0.633 16 G HN 0.688 nan 8.290 nan 0.000 0.525 17 D N 0.356 120.726 120.400 -0.049 0.000 2.382 17 D HA 0.410 5.068 4.640 0.032 0.000 0.245 17 D C 0.926 177.182 176.300 -0.073 0.000 1.120 17 D CA -0.202 53.769 54.000 -0.049 0.000 0.890 17 D CB 0.596 41.376 40.800 -0.034 0.000 1.201 17 D HN 0.431 nan 8.370 nan 0.000 0.433 18 R N 1.524 121.980 120.500 -0.073 0.000 2.389 18 R HA 0.343 4.702 4.340 0.032 0.000 0.295 18 R C -1.196 175.050 176.300 -0.090 0.000 1.075 18 R CA -0.266 55.778 56.100 -0.093 0.000 1.005 18 R CB 0.398 30.651 30.300 -0.080 0.000 0.987 18 R HN 0.165 nan 8.270 nan 0.000 0.452 19 V N 3.521 123.361 119.914 -0.123 0.000 2.588 19 V HA 0.328 4.467 4.120 0.032 0.000 0.304 19 V C -0.368 175.636 176.094 -0.150 0.000 1.042 19 V CA -0.644 61.583 62.300 -0.120 0.000 0.877 19 V CB 2.285 34.029 31.823 -0.132 0.000 0.996 19 V HN 0.827 nan 8.190 nan 0.000 0.425 20 T N 5.926 120.409 114.554 -0.117 0.000 2.807 20 T HA 0.694 5.063 4.350 0.032 0.000 0.279 20 T C -0.562 174.071 174.700 -0.111 0.000 0.993 20 T CA -0.165 61.862 62.100 -0.122 0.000 0.970 20 T CB 0.889 69.713 68.868 -0.074 0.000 0.950 20 T HN 0.407 nan 8.240 nan 0.000 0.441 21 I N 2.988 123.460 120.570 -0.163 0.000 2.418 21 I HA 0.346 4.535 4.170 0.032 0.000 0.287 21 I C 0.227 176.366 176.117 0.037 0.000 1.008 21 I CA -0.718 60.534 61.300 -0.081 0.000 1.104 21 I CB 2.144 40.060 38.000 -0.140 0.000 1.264 21 I HN 0.488 nan 8.210 nan 0.000 0.438 22 T N 4.123 118.772 114.554 0.159 0.000 2.928 22 T HA 0.340 4.709 4.350 0.032 0.000 0.284 22 T C -0.743 174.180 174.700 0.370 0.000 1.008 22 T CA -0.448 61.801 62.100 0.248 0.000 1.057 22 T CB 1.663 70.616 68.868 0.142 0.000 1.018 22 T HN 0.669 nan 8.240 nan 0.000 0.493 23 c N 3.780 122.621 118.600 0.402 0.000 2.432 23 c HA 0.671 5.260 4.570 0.032 0.000 0.334 23 c C -0.271 173.963 174.090 0.241 0.000 1.155 23 c CA -0.833 55.664 56.329 0.280 0.000 1.335 23 c CB 0.018 42.598 42.510 0.118 0.000 1.964 23 c HN 1.011 nan 8.230 nan 0.000 0.444 24 R N 3.990 124.588 120.500 0.163 0.000 2.346 24 R HA 0.599 4.958 4.340 0.032 0.000 0.311 24 R C -0.290 176.082 176.300 0.119 0.000 0.983 24 R CA 0.055 56.236 56.100 0.134 0.000 0.880 24 R CB 1.440 31.793 30.300 0.089 0.000 1.100 24 R HN 0.789 nan 8.270 nan 0.000 0.453 25 S N 1.125 116.908 115.700 0.138 0.000 2.541 25 S HA 0.116 4.605 4.470 0.032 0.000 0.283 25 S C 1.143 175.788 174.600 0.075 0.000 1.196 25 S CA -0.511 57.755 58.200 0.110 0.000 1.062 25 S CB 1.425 64.728 63.200 0.171 0.000 1.009 25 S HN 0.758 nan 8.310 nan 0.000 0.502 26 S N 3.684 119.419 115.700 0.058 0.000 2.406 26 S HA 0.097 4.586 4.470 0.032 0.000 0.228 26 S C 0.524 175.148 174.600 0.041 0.000 1.020 26 S CA 0.314 58.541 58.200 0.045 0.000 0.965 26 S CB -0.226 62.998 63.200 0.040 0.000 0.798 26 S HN 0.777 nan 8.310 nan 0.000 0.488 27 Q N 0.903 120.731 119.800 0.047 0.000 2.387 27 Q HA 0.526 4.885 4.340 0.032 0.000 0.273 27 Q C -0.878 175.159 176.000 0.062 0.000 1.089 27 Q CA -0.590 55.239 55.803 0.044 0.000 0.824 27 Q CB 1.975 30.735 28.738 0.037 0.000 1.367 27 Q HN 0.272 nan 8.270 nan 0.000 0.443 28 S N 1.038 116.770 115.700 0.053 0.000 2.552 28 S HA 0.039 4.528 4.470 0.032 0.000 0.289 28 S C 0.643 175.297 174.600 0.091 0.000 1.304 28 S CA -0.008 58.234 58.200 0.070 0.000 1.063 28 S CB 0.147 63.373 63.200 0.042 0.000 0.848 28 S HN 0.532 nan 8.310 nan 0.000 0.499 29 L N 5.144 126.454 121.223 0.146 0.000 2.628 29 L HA 0.223 4.582 4.340 0.032 0.000 0.229 29 L C -0.134 176.802 176.870 0.111 0.000 1.137 29 L CA -0.293 54.615 54.840 0.114 0.000 0.909 29 L CB 0.141 42.238 42.059 0.064 0.000 1.137 29 L HN 0.416 nan 8.230 nan 0.000 0.470 30 V N 0.950 120.928 119.914 0.106 0.000 2.425 30 V HA -0.035 4.104 4.120 0.032 0.000 0.276 30 V C 0.784 176.954 176.094 0.127 0.000 1.017 30 V CA -0.113 62.242 62.300 0.091 0.000 1.062 30 V CB -0.253 31.607 31.823 0.061 0.000 0.997 30 V HN 0.246 nan 8.190 nan 0.000 0.476 31 H N 5.092 124.215 119.070 0.087 0.000 2.660 31 H HA 0.134 4.709 4.556 0.032 0.000 0.374 31 H C 1.232 176.617 175.328 0.095 0.000 1.291 31 H CA 0.061 56.194 56.048 0.142 0.000 1.437 31 H CB 0.895 30.855 29.762 0.330 0.000 1.509 31 H HN 0.623 nan 8.280 nan 0.000 0.614 32 N N 1.130 119.788 118.700 -0.070 0.000 2.205 32 N HA -0.195 4.564 4.740 0.032 0.000 0.186 32 N C 0.903 176.539 175.510 0.210 0.000 1.015 32 N CA 1.278 54.360 53.050 0.054 0.000 0.862 32 N CB -0.062 38.397 38.487 -0.047 0.000 0.986 32 N HN 0.590 nan 8.380 nan 0.000 0.429 33 N N 0.468 119.432 118.700 0.440 0.000 2.501 33 N HA 0.085 4.844 4.740 0.032 0.000 0.195 33 N C 0.679 176.277 175.510 0.146 0.000 1.213 33 N CA 0.850 54.048 53.050 0.247 0.000 0.864 33 N CB 0.112 38.724 38.487 0.208 0.000 0.999 33 N HN 0.130 nan 8.380 nan 0.000 0.454 34 A N -2.188 120.714 122.820 0.138 0.000 3.737 34 A HA -0.263 4.076 4.320 0.032 0.000 0.260 34 A C 0.018 177.606 177.584 0.006 0.000 1.021 34 A CA 0.660 52.734 52.037 0.062 0.000 1.356 34 A CB -2.403 16.621 19.000 0.040 0.000 1.043 34 A HN 0.490 nan 8.150 nan 0.000 0.877 35 N N 0.615 119.289 118.700 -0.043 0.000 2.513 35 N HA 0.475 5.234 4.740 0.032 0.000 0.274 35 N C 0.112 175.429 175.510 -0.321 0.000 1.189 35 N CA 0.985 53.870 53.050 -0.274 0.000 0.975 35 N CB 1.135 39.276 38.487 -0.576 0.000 1.157 35 N HN 0.710 nan 8.380 nan 0.000 0.465 36 T N -0.107 114.226 114.554 -0.369 0.000 2.809 36 T HA 0.340 4.708 4.350 0.032 0.000 0.296 36 T C -0.749 173.674 174.700 -0.461 0.000 1.015 36 T CA -0.621 61.321 62.100 -0.262 0.000 0.954 36 T CB -0.452 68.409 68.868 -0.011 0.000 0.950 36 T HN 0.299 nan 8.240 nan 0.000 0.450 37 Y N 4.765 124.937 120.300 -0.214 0.000 2.735 37 Y HA 0.437 5.005 4.550 0.030 0.000 0.354 37 Y C 0.207 175.615 175.900 -0.820 0.000 1.288 37 Y CA -0.879 56.978 58.100 -0.405 0.000 1.836 37 Y CB 0.040 38.363 38.460 -0.228 0.000 1.920 37 Y HN 0.594 nan 8.280 nan 0.000 0.438 38 L N 2.642 123.332 121.223 -0.889 0.000 2.333 38 L HA 0.609 4.968 4.340 0.032 0.000 0.280 38 L C -1.094 175.158 176.870 -1.030 0.000 1.004 38 L CA -0.321 53.900 54.840 -1.032 0.000 0.820 38 L CB 0.823 42.104 42.059 -1.296 0.000 1.247 38 L HN 0.411 nan 8.230 nan 0.000 0.416 39 H N 1.802 120.603 119.070 -0.449 0.000 2.894 39 H HA 0.579 5.154 4.556 0.032 0.000 0.368 39 H C -1.783 173.260 175.328 -0.475 0.000 1.181 39 H CA -0.577 55.259 56.048 -0.354 0.000 1.146 39 H CB 1.205 30.792 29.762 -0.292 0.000 1.839 39 H HN 0.545 nan 8.280 nan 0.000 0.557 40 W N 0.913 122.135 121.300 -0.131 0.000 2.656 40 W HA 0.491 5.169 4.660 0.029 0.000 0.327 40 W C -1.277 175.101 176.519 -0.234 0.000 1.041 40 W CA -0.569 56.745 57.345 -0.052 0.000 1.229 40 W CB 1.152 30.625 29.460 0.021 0.000 1.397 40 W HN 0.431 nan 8.180 nan 0.000 0.479 41 Y N 1.364 121.926 120.300 0.437 0.000 2.468 41 Y HA 0.367 4.933 4.550 0.027 0.000 0.342 41 Y C 0.032 176.101 175.900 0.282 0.000 1.021 41 Y CA -1.236 57.038 58.100 0.290 0.000 1.079 41 Y CB 2.089 40.694 38.460 0.241 0.000 1.226 41 Y HN 0.279 nan 8.280 nan 0.000 0.460 42 Q N 2.976 122.917 119.800 0.236 0.000 2.322 42 Q HA 0.336 4.695 4.340 0.032 0.000 0.265 42 Q C -1.459 174.518 176.000 -0.038 0.000 0.985 42 Q CA -0.818 54.937 55.803 -0.081 0.000 0.849 42 Q CB 1.567 30.203 28.738 -0.170 0.000 1.274 42 Q HN 0.786 nan 8.270 nan 0.000 0.449 43 Q N 3.770 123.513 119.800 -0.095 0.000 2.325 43 Q HA 0.366 4.725 4.340 0.032 0.000 0.270 43 Q C -1.394 174.511 176.000 -0.158 0.000 1.020 43 Q CA -0.502 55.270 55.803 -0.052 0.000 0.785 43 Q CB 1.419 30.197 28.738 0.066 0.000 1.259 43 Q HN 0.482 nan 8.270 nan 0.000 0.452 44 K N 3.634 123.961 120.400 -0.122 0.000 2.095 44 K HA 0.466 4.805 4.320 0.032 0.000 0.252 44 K C -2.454 174.117 176.600 -0.049 0.000 0.977 44 K CA -2.065 54.148 56.287 -0.124 0.000 0.900 44 K CB 0.959 33.425 32.500 -0.058 0.000 1.060 44 K HN 0.440 nan 8.250 nan 0.000 0.449 45 P HA -0.075 nan 4.420 nan 0.000 0.258 45 P C 0.334 177.658 177.300 0.040 0.000 1.172 45 P CA 0.976 64.110 63.100 0.056 0.000 0.762 45 P CB 0.209 31.999 31.700 0.151 0.000 0.764 46 G N 1.675 110.490 108.800 0.025 0.000 2.168 46 G HA2 -0.246 3.733 3.960 0.032 0.000 0.257 46 G HA3 -0.246 3.733 3.960 0.032 0.000 0.257 46 G C 0.168 175.069 174.900 0.002 0.000 0.997 46 G CA 0.131 45.239 45.100 0.014 0.000 0.708 46 G HN 0.521 nan 8.290 nan 0.000 0.520 47 K N -0.348 120.048 120.400 -0.006 0.000 2.350 47 K HA 0.793 5.132 4.320 0.032 0.000 0.241 47 K C 0.417 176.999 176.600 -0.030 0.000 0.994 47 K CA -0.127 56.153 56.287 -0.012 0.000 0.839 47 K CB 1.960 34.458 32.500 -0.003 0.000 1.244 47 K HN 0.528 nan 8.250 nan 0.000 0.443 48 A N 2.116 124.917 122.820 -0.031 0.000 2.351 48 A HA 0.423 4.762 4.320 0.032 0.000 0.257 48 A C -2.200 175.356 177.584 -0.046 0.000 1.087 48 A CA -1.021 50.983 52.037 -0.054 0.000 0.798 48 A CB -0.559 18.414 19.000 -0.045 0.000 1.033 48 A HN 0.311 nan 8.150 nan 0.000 0.488 49 P HA 0.143 nan 4.420 nan 0.000 0.266 49 P C -0.644 176.694 177.300 0.063 0.000 1.193 49 P CA 0.367 63.447 63.100 -0.033 0.000 0.770 49 P CB 0.354 31.937 31.700 -0.196 0.000 0.836 50 K N 1.670 122.163 120.400 0.155 0.000 2.324 50 K HA 0.404 4.743 4.320 0.032 0.000 0.253 50 K C -0.722 176.004 176.600 0.211 0.000 0.932 50 K CA -1.150 55.229 56.287 0.154 0.000 0.799 50 K CB 1.592 34.145 32.500 0.088 0.000 1.154 50 K HN 0.263 nan 8.250 nan 0.000 0.425 51 L N 4.298 125.546 121.223 0.042 0.000 2.410 51 L HA 0.083 4.441 4.340 0.032 0.000 0.273 51 L C 0.258 177.071 176.870 -0.094 0.000 1.144 51 L CA 0.644 55.309 54.840 -0.292 0.000 0.863 51 L CB 0.170 41.807 42.059 -0.702 0.000 1.140 51 L HN 0.751 nan 8.230 nan 0.000 0.463 52 L N 4.817 125.983 121.223 -0.095 0.000 2.379 52 L HA 0.278 4.636 4.340 0.032 0.000 0.190 52 L C -0.025 176.904 176.870 0.098 0.000 1.111 52 L CA 0.046 54.886 54.840 0.000 0.000 0.820 52 L CB 0.128 42.146 42.059 -0.069 0.000 1.046 52 L HN 0.438 nan 8.230 nan 0.000 0.485 53 I N -0.284 120.352 120.570 0.109 0.000 2.509 53 I HA 0.279 4.467 4.170 0.032 0.000 0.293 53 I C -0.918 175.299 176.117 0.167 0.000 1.020 53 I CA -0.657 60.727 61.300 0.140 0.000 1.088 53 I CB 1.425 39.568 38.000 0.238 0.000 1.267 53 I HN 0.074 nan 8.210 nan 0.000 0.430 54 Y N 2.333 122.703 120.300 0.116 0.000 2.545 54 Y HA 0.555 5.122 4.550 0.028 0.000 0.348 54 Y C 0.136 176.126 175.900 0.150 0.000 1.002 54 Y CA -1.508 56.707 58.100 0.192 0.000 1.039 54 Y CB 1.339 39.852 38.460 0.088 0.000 1.271 54 Y HN 0.562 nan 8.280 nan 0.000 0.467 55 K N 3.075 123.651 120.400 0.294 0.000 3.451 55 K HA -0.237 4.102 4.320 0.032 0.000 0.273 55 K C 0.258 176.800 176.600 -0.097 0.000 0.944 55 K CA 0.908 57.179 56.287 -0.027 0.000 0.734 55 K CB -1.362 31.165 32.500 0.045 0.000 1.437 55 K HN 0.937 nan 8.250 nan 0.000 0.454 56 V N -3.044 116.807 119.914 -0.105 0.000 0.481 56 V HA -0.453 3.686 4.120 0.032 0.000 0.092 56 V C 1.102 177.252 176.094 0.094 0.000 2.400 56 V CA 2.607 64.926 62.300 0.031 0.000 3.646 56 V CB -1.389 30.499 31.823 0.108 0.000 0.927 56 V HN 0.880 nan 8.190 nan 0.000 0.973 57 S N -1.403 114.290 115.700 -0.012 0.000 2.893 57 S HA 0.291 4.780 4.470 0.032 0.000 0.258 57 S C -0.017 174.512 174.600 -0.119 0.000 1.034 57 S CA -0.038 58.147 58.200 -0.025 0.000 1.167 57 S CB 0.162 63.359 63.200 -0.004 0.000 1.137 57 S HN 0.670 nan 8.310 nan 0.000 0.650 58 N N 2.547 121.074 118.700 -0.288 0.000 2.422 58 N HA 0.278 5.037 4.740 0.032 0.000 0.266 58 N C -0.631 174.652 175.510 -0.378 0.000 1.007 58 N CA -0.307 52.460 53.050 -0.472 0.000 0.941 58 N CB 1.404 39.274 38.487 -1.028 0.000 1.115 58 N HN 0.324 nan 8.380 nan 0.000 0.492 59 R N 1.884 122.306 120.500 -0.129 0.000 2.449 59 R HA 0.090 4.449 4.340 0.032 0.000 0.296 59 R C -0.024 176.377 176.300 0.168 0.000 1.047 59 R CA -0.116 56.004 56.100 0.032 0.000 1.018 59 R CB 0.323 30.650 30.300 0.045 0.000 0.962 59 R HN 0.464 nan 8.270 nan 0.000 0.428 60 F N 2.249 122.276 119.950 0.128 0.000 2.440 60 F HA 0.035 4.576 4.527 0.024 0.000 0.323 60 F C 0.612 176.485 175.800 0.122 0.000 1.192 60 F CA 0.001 58.132 58.000 0.219 0.000 1.252 60 F CB 0.892 39.987 39.000 0.158 0.000 1.214 60 F HN 0.415 nan 8.300 nan 0.000 0.578 61 S N 2.683 117.835 115.700 -0.914 0.000 2.885 61 S HA 0.226 4.715 4.470 0.032 0.000 0.334 61 S C 0.785 175.167 174.600 -0.364 0.000 1.224 61 S CA 1.151 58.954 58.200 -0.662 0.000 1.080 61 S CB -0.505 62.188 63.200 -0.845 0.000 0.801 61 S HN 1.234 nan 8.310 nan 0.000 0.510 62 G N 2.569 111.280 108.800 -0.147 0.000 2.179 62 G HA2 -0.239 3.740 3.960 0.032 0.000 0.260 62 G HA3 -0.239 3.740 3.960 0.032 0.000 0.260 62 G C 0.156 175.069 174.900 0.021 0.000 0.977 62 G CA -0.008 45.062 45.100 -0.050 0.000 0.641 62 G HN 0.740 nan 8.290 nan 0.000 0.533 63 V N 2.559 122.501 119.914 0.047 0.000 2.555 63 V HA 0.358 4.497 4.120 0.032 0.000 0.286 63 V C -1.040 175.141 176.094 0.144 0.000 1.044 63 V CA -1.081 61.277 62.300 0.096 0.000 1.026 63 V CB 1.150 33.032 31.823 0.098 0.000 0.981 63 V HN 0.154 nan 8.190 nan 0.000 0.480 64 P HA 0.017 nan 4.420 nan 0.000 0.269 64 P C 0.807 178.236 177.300 0.215 0.000 1.211 64 P CA 0.133 63.365 63.100 0.220 0.000 0.781 64 P CB 0.421 32.291 31.700 0.285 0.000 0.877 65 S N 1.912 117.672 115.700 0.100 0.000 2.489 65 S HA -0.129 4.360 4.470 0.032 0.000 0.228 65 S C 1.496 176.100 174.600 0.008 0.000 0.995 65 S CA 0.246 58.479 58.200 0.055 0.000 0.934 65 S CB -0.682 62.529 63.200 0.020 0.000 0.771 65 S HN 0.535 nan 8.310 nan 0.000 0.522 66 R N -0.027 120.437 120.500 -0.061 0.000 2.285 66 R HA 0.109 4.468 4.340 0.032 0.000 0.213 66 R C -0.531 175.561 176.300 -0.347 0.000 1.068 66 R CA 0.389 56.354 56.100 -0.225 0.000 1.004 66 R CB -0.621 29.485 30.300 -0.325 0.000 0.873 66 R HN 0.406 nan 8.270 nan 0.000 0.467 67 F N 1.995 121.915 119.950 -0.051 0.000 2.411 67 F HA 0.313 4.855 4.527 0.025 0.000 0.350 67 F C 0.386 176.135 175.800 -0.086 0.000 1.114 67 F CA -0.363 57.588 58.000 -0.083 0.000 1.135 67 F CB 1.650 40.626 39.000 -0.040 0.000 1.120 67 F HN 0.080 nan 8.300 nan 0.000 0.495 68 S N 1.342 117.059 115.700 0.028 0.000 2.579 68 S HA 0.910 5.399 4.470 0.032 0.000 0.272 68 S C -0.725 173.828 174.600 -0.080 0.000 1.141 68 S CA -0.919 57.272 58.200 -0.016 0.000 0.843 68 S CB 1.746 64.926 63.200 -0.034 0.000 1.122 68 S HN 0.900 nan 8.310 nan 0.000 0.468 69 G N 0.288 109.068 108.800 -0.034 0.000 2.513 69 G HA2 0.650 4.629 3.960 0.032 0.000 0.317 69 G HA3 0.650 4.629 3.960 0.032 0.000 0.317 69 G C -0.943 174.000 174.900 0.072 0.000 1.277 69 G CA -0.554 44.550 45.100 0.007 0.000 0.955 69 G HN 0.743 nan 8.290 nan 0.000 0.484 70 S N -1.014 114.758 115.700 0.120 0.000 2.745 70 S HA 0.992 5.481 4.470 0.032 0.000 0.306 70 S C 0.301 175.035 174.600 0.223 0.000 1.137 70 S CA 0.379 58.650 58.200 0.120 0.000 0.900 70 S CB 1.790 65.019 63.200 0.048 0.000 1.176 70 S HN 2.138 nan 8.310 nan 0.000 0.520 71 G N 0.661 109.526 108.800 0.108 0.000 2.408 71 G HA2 0.363 4.342 3.960 0.032 0.000 0.682 71 G HA3 0.363 4.342 3.960 0.032 0.000 0.682 71 G C -0.908 173.894 174.900 -0.163 0.000 1.303 71 G CA -0.112 44.961 45.100 -0.045 0.000 0.966 71 G HN 1.771 nan 8.290 nan 0.000 0.560 72 S N -1.522 113.822 115.700 -0.594 0.000 2.580 72 S HA 0.796 5.285 4.470 0.032 0.000 0.281 72 S C 1.178 175.429 174.600 -0.583 0.000 1.129 72 S CA 0.757 58.710 58.200 -0.412 0.000 0.862 72 S CB 1.214 64.322 63.200 -0.154 0.000 1.090 72 S HN 3.099 nan 8.310 nan 0.000 0.451 73 G N 1.993 110.645 108.800 -0.246 0.000 5.059 73 G HA2 -0.376 3.603 3.960 0.032 0.000 0.336 73 G HA3 -0.376 3.603 3.960 0.032 0.000 0.336 73 G C 0.923 175.771 174.900 -0.087 0.000 1.364 73 G CA 1.468 46.504 45.100 -0.107 0.000 1.020 73 G HN 1.739 nan 8.290 nan 0.000 0.807 74 T N 0.275 114.676 114.554 -0.254 0.000 2.954 74 T HA 0.342 4.711 4.350 0.032 0.000 0.252 74 T C -0.587 174.019 174.700 -0.156 0.000 0.983 74 T CA 0.869 62.921 62.100 -0.081 0.000 0.941 74 T CB 0.176 69.022 68.868 -0.037 0.000 1.141 74 T HN 0.397 nan 8.240 nan 0.000 0.500 75 D N 0.779 120.887 120.400 -0.486 0.000 2.481 75 D HA 0.522 5.180 4.640 0.032 0.000 0.246 75 D C -1.199 174.798 176.300 -0.505 0.000 1.109 75 D CA -0.190 53.630 54.000 -0.299 0.000 0.845 75 D CB 1.062 41.765 40.800 -0.162 0.000 1.160 75 D HN 0.188 nan 8.370 nan 0.000 0.534 76 F N 0.123 120.136 119.950 0.106 0.000 2.603 76 F HA 0.579 5.125 4.527 0.032 0.000 0.317 76 F C 0.523 176.513 175.800 0.317 0.000 1.066 76 F CA -0.644 57.468 58.000 0.187 0.000 0.941 76 F CB 2.396 41.499 39.000 0.171 0.000 1.291 76 F HN -0.112 nan 8.300 nan 0.000 0.472 77 T N 2.632 117.488 114.554 0.504 0.000 2.921 77 T HA 0.521 4.889 4.350 0.032 0.000 0.297 77 T C -1.788 172.873 174.700 -0.064 0.000 1.013 77 T CA -0.451 61.783 62.100 0.223 0.000 0.990 77 T CB 1.747 70.661 68.868 0.077 0.000 1.023 77 T HN 0.442 nan 8.240 nan 0.000 0.447 78 L N 3.457 124.329 121.223 -0.585 0.000 2.313 78 L HA 0.726 5.085 4.340 0.032 0.000 0.283 78 L C -0.470 176.100 176.870 -0.499 0.000 1.013 78 L CA 0.169 54.437 54.840 -0.954 0.000 0.816 78 L CB 1.442 42.359 42.059 -1.904 0.000 1.236 78 L HN 0.633 nan 8.230 nan 0.000 0.419 79 T N 6.246 120.600 114.554 -0.334 0.000 2.807 79 T HA 0.606 4.975 4.350 0.032 0.000 0.279 79 T C -0.219 174.328 174.700 -0.254 0.000 0.993 79 T CA -0.154 61.801 62.100 -0.242 0.000 0.970 79 T CB 1.042 69.812 68.868 -0.164 0.000 0.950 79 T HN 0.422 nan 8.240 nan 0.000 0.441 80 I N 2.760 123.155 120.570 -0.293 0.000 2.328 80 I HA 0.212 4.400 4.170 0.032 0.000 0.287 80 I C 1.573 177.517 176.117 -0.288 0.000 1.012 80 I CA -0.562 60.496 61.300 -0.403 0.000 1.195 80 I CB 1.665 39.389 38.000 -0.460 0.000 1.350 80 I HN 0.775 nan 8.210 nan 0.000 0.464 81 S N 2.913 118.449 115.700 -0.273 0.000 2.387 81 S HA -0.039 4.450 4.470 0.032 0.000 0.226 81 S C 0.957 175.464 174.600 -0.155 0.000 1.026 81 S CA 0.465 58.557 58.200 -0.179 0.000 0.972 81 S CB 0.104 63.215 63.200 -0.149 0.000 0.814 81 S HN 0.559 nan 8.310 nan 0.000 0.477 82 S N 0.658 116.249 115.700 -0.183 0.000 2.620 82 S HA 0.503 4.992 4.470 0.032 0.000 0.244 82 S C -0.947 173.559 174.600 -0.156 0.000 1.192 82 S CA -0.806 57.312 58.200 -0.137 0.000 1.148 82 S CB 0.487 63.621 63.200 -0.109 0.000 1.106 82 S HN 0.468 nan 8.310 nan 0.000 0.474 83 L N 4.782 125.927 121.223 -0.130 0.000 2.499 83 L HA 0.366 4.725 4.340 0.032 0.000 0.273 83 L C -0.123 176.712 176.870 -0.059 0.000 1.195 83 L CA 1.062 55.839 54.840 -0.105 0.000 0.882 83 L CB 0.520 42.542 42.059 -0.062 0.000 1.133 83 L HN 0.559 nan 8.230 nan 0.000 0.483 84 Q N 6.110 125.892 119.800 -0.031 0.000 2.301 84 Q HA 0.395 4.754 4.340 0.032 0.000 0.267 84 Q C -1.796 174.233 176.000 0.048 0.000 1.035 84 Q CA -2.196 53.610 55.803 0.006 0.000 0.856 84 Q CB 1.185 29.933 28.738 0.017 0.000 1.337 84 Q HN 0.366 nan 8.270 nan 0.000 0.450 85 P HA -0.217 nan 4.420 nan 0.000 0.217 85 P C 0.804 178.162 177.300 0.097 0.000 1.148 85 P CA 1.501 64.621 63.100 0.035 0.000 0.834 85 P CB 0.325 32.022 31.700 -0.005 0.000 0.783 86 E N -0.835 119.431 120.200 0.110 0.000 2.502 86 E HA -0.097 4.272 4.350 0.032 0.000 0.194 86 E C 0.306 177.032 176.600 0.209 0.000 1.062 86 E CA 0.664 57.152 56.400 0.146 0.000 0.867 86 E CB -0.651 29.118 29.700 0.115 0.000 0.888 86 E HN 0.217 nan 8.360 nan 0.000 0.510 87 D N 0.890 121.433 120.400 0.239 0.000 2.340 87 D HA 0.025 4.684 4.640 0.032 0.000 0.220 87 D C 0.132 176.635 176.300 0.338 0.000 1.039 87 D CA -0.146 54.058 54.000 0.340 0.000 0.866 87 D CB -0.504 40.487 40.800 0.319 0.000 0.913 87 D HN 0.230 nan 8.370 nan 0.000 0.523 88 F N 1.830 121.868 119.950 0.147 0.000 2.602 88 F HA 0.253 4.792 4.527 0.020 0.000 0.385 88 F C 0.214 176.057 175.800 0.072 0.000 1.063 88 F CA -0.062 58.006 58.000 0.113 0.000 1.233 88 F CB 0.276 39.302 39.000 0.043 0.000 1.067 88 F HN 0.003 nan 8.300 nan 0.000 0.564 89 A N 3.658 126.008 122.820 -0.784 0.000 2.402 89 A HA 0.489 4.828 4.320 0.032 0.000 0.295 89 A C -0.979 176.241 177.584 -0.607 0.000 1.001 89 A CA -0.765 50.778 52.037 -0.823 0.000 0.592 89 A CB 0.361 18.963 19.000 -0.663 0.000 1.404 89 A HN 0.607 nan 8.150 nan 0.000 0.493 90 T N 1.247 115.479 114.554 -0.536 0.000 2.771 90 T HA 0.631 5.000 4.350 0.032 0.000 0.281 90 T C -1.300 173.100 174.700 -0.500 0.000 0.982 90 T CA 0.293 62.160 62.100 -0.388 0.000 0.978 90 T CB 0.210 68.914 68.868 -0.274 0.000 0.930 90 T HN 0.365 nan 8.240 nan 0.000 0.447 91 Y N 1.904 122.106 120.300 -0.164 0.000 2.360 91 Y HA 0.565 5.134 4.550 0.031 0.000 0.337 91 Y C -0.443 175.433 175.900 -0.039 0.000 1.039 91 Y CA -1.030 57.091 58.100 0.035 0.000 1.109 91 Y CB 1.090 39.623 38.460 0.121 0.000 1.201 91 Y HN 0.574 nan 8.280 nan 0.000 0.458 92 Y N 1.331 121.921 120.300 0.482 0.000 2.462 92 Y HA 0.538 5.104 4.550 0.028 0.000 0.346 92 Y C -0.012 176.096 175.900 0.346 0.000 0.976 92 Y CA -1.500 56.840 58.100 0.400 0.000 1.044 92 Y CB 1.420 40.092 38.460 0.354 0.000 1.230 92 Y HN 0.757 nan 8.280 nan 0.000 0.455 93 c N 0.702 119.379 118.600 0.128 0.000 2.364 93 c HA 0.947 5.536 4.570 0.032 0.000 0.356 93 c C 0.071 174.085 174.090 -0.128 0.000 1.201 93 c CA -0.732 55.314 56.329 -0.471 0.000 2.227 93 c CB 0.407 42.269 42.510 -1.080 0.000 2.387 93 c HN 0.903 nan 8.230 nan 0.000 0.546 94 S N 1.640 117.178 115.700 -0.269 0.000 2.541 94 S HA 0.716 5.205 4.470 0.032 0.000 0.271 94 S C -1.336 173.025 174.600 -0.399 0.000 1.133 94 S CA -0.544 57.443 58.200 -0.356 0.000 0.876 94 S CB 1.629 64.483 63.200 -0.577 0.000 1.105 94 S HN 1.178 nan 8.310 nan 0.000 0.470 95 Q N 1.264 120.834 119.800 -0.384 0.000 2.312 95 Q HA 0.582 4.941 4.340 0.032 0.000 0.263 95 Q C -0.536 175.246 176.000 -0.364 0.000 0.995 95 Q CA -0.552 55.042 55.803 -0.348 0.000 0.853 95 Q CB 1.213 29.803 28.738 -0.246 0.000 1.300 95 Q HN 0.664 nan 8.270 nan 0.000 0.448 96 N N 0.722 119.188 118.700 -0.390 0.000 2.171 96 N HA -0.029 4.730 4.740 0.032 0.000 0.212 96 N C 0.542 175.788 175.510 -0.441 0.000 1.184 96 N CA 0.788 53.387 53.050 -0.752 0.000 0.888 96 N CB 0.792 38.906 38.487 -0.621 0.000 1.038 96 N HN 0.873 nan 8.380 nan 0.000 0.517 97 T N -0.570 113.925 114.554 -0.097 0.000 2.985 97 T HA 0.113 4.482 4.350 0.032 0.000 0.266 97 T C 0.650 175.444 174.700 0.156 0.000 1.076 97 T CA 0.687 62.887 62.100 0.165 0.000 1.135 97 T CB 0.231 69.271 68.868 0.287 0.000 0.890 97 T HN -0.074 nan 8.240 nan 0.000 0.480 98 L N 0.859 122.142 121.223 0.099 0.000 2.354 98 L HA 0.652 5.011 4.340 0.032 0.000 0.264 98 L C -0.978 176.045 176.870 0.255 0.000 1.008 98 L CA -1.070 53.851 54.840 0.135 0.000 0.819 98 L CB 2.661 44.767 42.059 0.078 0.000 1.339 98 L HN -0.121 nan 8.230 nan 0.000 0.420 99 V N 2.441 122.477 119.914 0.204 0.000 2.394 99 V HA 0.468 4.607 4.120 0.032 0.000 0.282 99 V C -1.866 174.273 176.094 0.074 0.000 1.031 99 V CA -1.298 61.097 62.300 0.157 0.000 0.881 99 V CB 1.117 32.972 31.823 0.054 0.000 0.982 99 V HN 0.673 nan 8.190 nan 0.000 0.451 100 P HA 0.209 nan 4.420 nan 0.000 0.275 100 P C -0.913 176.508 177.300 0.203 0.000 1.228 100 P CA -0.567 62.561 63.100 0.046 0.000 0.786 100 P CB 0.617 32.330 31.700 0.021 0.000 0.927 101 W N 1.702 122.974 121.300 -0.047 0.000 2.181 101 W HA 0.288 4.967 4.660 0.030 0.000 0.335 101 W C 0.739 177.196 176.519 -0.103 0.000 1.310 101 W CA -0.094 57.191 57.345 -0.101 0.000 1.226 101 W CB -0.462 28.920 29.460 -0.130 0.000 1.155 101 W HN 0.336 nan 8.180 nan 0.000 0.565 102 T N 0.126 114.696 114.554 0.028 0.000 2.906 102 T HA 0.774 5.143 4.350 0.032 0.000 0.295 102 T C -1.043 173.547 174.700 -0.182 0.000 1.061 102 T CA -0.831 61.280 62.100 0.018 0.000 1.000 102 T CB 1.663 70.561 68.868 0.050 0.000 1.103 102 T HN 0.065 nan 8.240 nan 0.000 0.486 103 F N 0.193 120.169 119.950 0.043 0.000 2.538 103 F HA 0.702 5.247 4.527 0.030 0.000 0.325 103 F C 1.288 177.137 175.800 0.080 0.000 1.066 103 F CA -0.610 57.417 58.000 0.046 0.000 0.946 103 F CB 1.721 40.726 39.000 0.008 0.000 1.199 103 F HN 1.007 nan 8.300 nan 0.000 0.473 104 G N 0.397 109.376 108.800 0.298 0.000 2.631 104 G HA2 0.172 4.151 3.960 0.032 0.000 0.271 104 G HA3 0.172 4.151 3.960 0.032 0.000 0.271 104 G C 0.467 175.563 174.900 0.327 0.000 1.302 104 G CA -0.376 44.870 45.100 0.244 0.000 1.002 104 G HN 0.669 nan 8.290 nan 0.000 0.519 105 Q N -0.414 119.520 119.800 0.224 0.000 2.432 105 Q HA 0.260 4.619 4.340 0.032 0.000 0.205 105 Q C 0.796 176.889 176.000 0.155 0.000 0.945 105 Q CA 0.982 56.905 55.803 0.200 0.000 0.924 105 Q CB -0.113 28.702 28.738 0.127 0.000 1.016 105 Q HN 1.812 nan 8.270 nan 0.000 0.503 106 G N 0.336 109.143 108.800 0.012 0.000 2.712 106 G HA2 -0.125 3.854 3.960 0.032 0.000 0.686 106 G HA3 -0.125 3.854 3.960 0.032 0.000 0.686 106 G C -0.934 173.854 174.900 -0.187 0.000 1.181 106 G CA -0.277 44.520 45.100 -0.504 0.000 0.762 106 G HN 0.171 nan 8.290 nan 0.000 0.641 107 T N 2.206 116.666 114.554 -0.157 0.000 2.847 107 T HA 0.491 4.860 4.350 0.032 0.000 0.291 107 T C 0.143 174.872 174.700 0.048 0.000 0.998 107 T CA -0.606 61.507 62.100 0.021 0.000 0.967 107 T CB 1.550 70.489 68.868 0.119 0.000 0.954 107 T HN 0.643 nan 8.240 nan 0.000 0.441 108 K N 3.424 123.851 120.400 0.045 0.000 2.267 108 K HA 0.467 4.806 4.320 0.032 0.000 0.282 108 K C -0.679 176.005 176.600 0.140 0.000 1.078 108 K CA -0.445 55.877 56.287 0.058 0.000 0.903 108 K CB 0.541 33.080 32.500 0.063 0.000 1.111 108 K HN 0.337 nan 8.250 nan 0.000 0.475 109 V N 4.882 124.907 119.914 0.185 0.000 2.385 109 V HA 0.156 4.295 4.120 0.032 0.000 0.269 109 V C 0.173 176.462 176.094 0.324 0.000 1.043 109 V CA -0.423 62.021 62.300 0.239 0.000 0.906 109 V CB 1.054 33.062 31.823 0.309 0.000 0.995 109 V HN 0.756 nan 8.190 nan 0.000 0.467 110 E N 3.991 124.384 120.200 0.321 0.000 2.202 110 E HA 0.489 4.858 4.350 0.032 0.000 0.272 110 E C -1.306 175.446 176.600 0.254 0.000 0.951 110 E CA -0.951 55.680 56.400 0.385 0.000 0.813 110 E CB 1.829 31.749 29.700 0.367 0.000 1.151 110 E HN 0.498 nan 8.360 nan 0.000 0.398 111 I N 3.873 124.555 120.570 0.186 0.000 2.325 111 I HA 0.144 4.333 4.170 0.032 0.000 0.291 111 I C 0.493 176.599 176.117 -0.018 0.000 1.019 111 I CA 0.079 61.415 61.300 0.060 0.000 1.302 111 I CB 1.006 39.003 38.000 -0.005 0.000 1.401 111 I HN 0.317 nan 8.210 nan 0.000 0.485 112 K N 6.925 127.326 120.400 0.002 0.000 2.185 112 K HA 0.536 4.875 4.320 0.032 0.000 0.271 112 K C -0.248 176.216 176.600 -0.226 0.000 1.013 112 K CA -0.490 55.779 56.287 -0.030 0.000 0.943 112 K CB 0.814 33.368 32.500 0.089 0.000 0.998 112 K HN 0.574 nan 8.250 nan 0.000 0.468 113 R N 1.185 121.447 120.500 -0.396 0.000 2.716 113 R HA 0.133 4.492 4.340 0.032 0.000 0.271 113 R C -1.206 174.979 176.300 -0.191 0.000 1.028 113 R CA -0.488 55.351 56.100 -0.435 0.000 0.883 113 R CB 1.360 31.147 30.300 -0.856 0.000 1.250 113 R HN 0.923 nan 8.270 nan 0.000 0.465 114 T N -0.457 114.055 114.554 -0.071 0.000 2.926 114 T HA 0.179 4.548 4.350 0.032 0.000 0.307 114 T C 0.634 175.449 174.700 0.192 0.000 1.059 114 T CA -0.621 61.516 62.100 0.062 0.000 1.122 114 T CB 0.763 69.656 68.868 0.042 0.000 0.972 114 T HN 0.245 nan 8.240 nan 0.000 0.545 115 V N 2.273 122.331 119.914 0.239 0.000 2.584 115 V HA 0.371 4.510 4.120 0.032 0.000 0.303 115 V C 0.807 177.053 176.094 0.252 0.000 1.035 115 V CA 0.331 62.809 62.300 0.296 0.000 1.172 115 V CB -0.669 31.270 31.823 0.193 0.000 0.896 115 V HN 1.211 nan 8.190 nan 0.000 0.486 116 A N 5.319 128.333 122.820 0.322 0.000 2.335 116 A HA 0.823 5.162 4.320 0.032 0.000 0.304 116 A C 0.151 177.838 177.584 0.172 0.000 1.118 116 A CA -0.218 51.948 52.037 0.214 0.000 0.757 116 A CB 1.152 20.260 19.000 0.180 0.000 1.188 116 A HN 1.281 nan 8.150 nan 0.000 0.460 117 A N 4.513 127.388 122.820 0.092 0.000 2.462 117 A HA 0.632 4.971 4.320 0.032 0.000 0.243 117 A C -2.106 175.436 177.584 -0.070 0.000 1.076 117 A CA -1.019 51.002 52.037 -0.027 0.000 0.773 117 A CB -0.371 18.638 19.000 0.014 0.000 1.010 117 A HN 0.621 nan 8.150 nan 0.000 0.493 118 P HA 0.206 nan 4.420 nan 0.000 0.274 118 P C -0.561 176.707 177.300 -0.054 0.000 1.231 118 P CA -0.226 62.846 63.100 -0.046 0.000 0.790 118 P CB 0.885 32.474 31.700 -0.186 0.000 0.951 119 S N 0.614 116.320 115.700 0.010 0.000 2.513 119 S HA 0.350 4.839 4.470 0.032 0.000 0.276 119 S C 0.179 174.649 174.600 -0.216 0.000 1.254 119 S CA -0.579 57.549 58.200 -0.119 0.000 1.053 119 S CB 0.498 63.713 63.200 0.026 0.000 0.958 119 S HN 0.202 nan 8.310 nan 0.000 0.491 120 V N 4.052 123.682 119.914 -0.474 0.000 2.513 120 V HA 0.642 4.780 4.120 0.032 0.000 0.299 120 V C -0.880 174.784 176.094 -0.717 0.000 1.035 120 V CA -0.620 61.451 62.300 -0.382 0.000 0.889 120 V CB 0.851 32.517 31.823 -0.261 0.000 0.988 120 V HN 0.790 nan 8.190 nan 0.000 0.440 121 F N 3.682 123.551 119.950 -0.135 0.000 2.581 121 F HA 0.648 5.194 4.527 0.032 0.000 0.311 121 F C -0.385 175.172 175.800 -0.405 0.000 1.113 121 F CA -0.491 57.336 58.000 -0.288 0.000 0.935 121 F CB 1.988 40.785 39.000 -0.338 0.000 1.232 121 F HN 0.338 nan 8.300 nan 0.000 0.445 122 I N 2.879 123.283 120.570 -0.276 0.000 2.474 122 I HA 0.601 4.790 4.170 0.032 0.000 0.294 122 I C -1.718 174.171 176.117 -0.380 0.000 1.005 122 I CA -0.642 60.566 61.300 -0.154 0.000 1.113 122 I CB 1.157 39.248 38.000 0.153 0.000 1.289 122 I HN 0.429 nan 8.210 nan 0.000 0.436 123 F N 8.129 128.199 119.950 0.198 0.000 2.460 123 F HA 0.540 5.085 4.527 0.031 0.000 0.341 123 F C -2.139 173.617 175.800 -0.072 0.000 1.130 123 F CA -2.398 55.619 58.000 0.029 0.000 0.962 123 F CB 1.050 40.065 39.000 0.026 0.000 1.171 123 F HN 0.258 nan 8.300 nan 0.000 0.436 124 P HA 0.137 nan 4.420 nan 0.000 0.272 124 P C -2.588 174.584 177.300 -0.213 0.000 1.240 124 P CA -1.237 61.560 63.100 -0.505 0.000 0.791 124 P CB -0.008 31.051 31.700 -1.068 0.000 0.978 125 P HA 0.028 nan 4.420 nan 0.000 0.271 125 P C 0.060 177.255 177.300 -0.175 0.000 1.218 125 P CA 0.085 63.036 63.100 -0.247 0.000 0.780 125 P CB 0.252 31.692 31.700 -0.433 0.000 0.901 126 S N 1.055 116.679 115.700 -0.127 0.000 2.585 126 S HA 0.071 4.560 4.470 0.032 0.000 0.273 126 S C 0.892 175.447 174.600 -0.075 0.000 1.339 126 S CA -0.379 57.767 58.200 -0.089 0.000 1.028 126 S CB 0.305 63.458 63.200 -0.078 0.000 0.906 126 S HN 0.356 nan 8.310 nan 0.000 0.528 127 D N 1.536 121.909 120.400 -0.044 0.000 2.149 127 D HA -0.151 4.508 4.640 0.032 0.000 0.198 127 D C 2.118 178.401 176.300 -0.028 0.000 0.990 127 D CA 1.649 55.635 54.000 -0.023 0.000 0.839 127 D CB -0.230 40.566 40.800 -0.008 0.000 0.948 127 D HN 0.879 nan 8.370 nan 0.000 0.460 128 E N 0.975 121.154 120.200 -0.035 0.000 2.110 128 E HA -0.241 4.127 4.350 0.032 0.000 0.193 128 E C 1.996 178.573 176.600 -0.038 0.000 0.988 128 E CA 0.843 57.223 56.400 -0.033 0.000 0.804 128 E CB -0.547 29.133 29.700 -0.034 0.000 0.745 128 E HN 0.405 nan 8.360 nan 0.000 0.458 129 Q N 0.190 119.957 119.800 -0.054 0.000 2.083 129 Q HA -0.105 4.254 4.340 0.032 0.000 0.198 129 Q C 2.241 178.205 176.000 -0.060 0.000 0.969 129 Q CA 0.503 56.268 55.803 -0.063 0.000 0.838 129 Q CB 0.067 28.753 28.738 -0.087 0.000 0.900 129 Q HN 0.160 nan 8.270 nan 0.000 0.436 130 L N 1.479 122.663 121.223 -0.064 0.000 2.089 130 L HA -0.229 4.130 4.340 0.032 0.000 0.213 130 L C 2.011 178.875 176.870 -0.010 0.000 1.079 130 L CA 1.859 56.676 54.840 -0.038 0.000 0.758 130 L CB -0.587 41.467 42.059 -0.009 0.000 0.891 130 L HN 0.179 nan 8.230 nan 0.000 0.433 131 K N -1.042 119.351 120.400 -0.011 0.000 2.362 131 K HA -0.074 4.265 4.320 0.032 0.000 0.200 131 K C 2.011 178.607 176.600 -0.008 0.000 1.046 131 K CA 1.175 57.460 56.287 -0.004 0.000 0.952 131 K CB -0.155 32.342 32.500 -0.006 0.000 0.753 131 K HN 0.467 nan 8.250 nan 0.000 0.466 132 S N -0.798 114.893 115.700 -0.016 0.000 2.501 132 S HA 0.097 4.586 4.470 0.032 0.000 0.220 132 S C 1.470 176.063 174.600 -0.011 0.000 0.997 132 S CA 0.480 58.671 58.200 -0.016 0.000 0.919 132 S CB 0.376 63.562 63.200 -0.023 0.000 0.778 132 S HN 0.395 nan 8.310 nan 0.000 0.523 133 G N -0.123 108.671 108.800 -0.010 0.000 2.179 133 G HA2 -0.143 3.836 3.960 0.032 0.000 0.220 133 G HA3 -0.143 3.836 3.960 0.032 0.000 0.220 133 G C 0.071 174.968 174.900 -0.005 0.000 0.990 133 G CA 0.044 45.144 45.100 0.001 0.000 0.646 133 G HN 0.673 nan 8.290 nan 0.000 0.517 134 T N 0.383 114.919 114.554 -0.029 0.000 2.887 134 T HA 0.776 5.145 4.350 0.032 0.000 0.288 134 T C -0.124 174.512 174.700 -0.107 0.000 1.021 134 T CA 0.346 62.417 62.100 -0.049 0.000 1.000 134 T CB 2.047 70.887 68.868 -0.047 0.000 1.034 134 T HN 1.429 nan 8.240 nan 0.000 0.467 135 A N 1.956 124.685 122.820 -0.152 0.000 2.311 135 A HA 0.703 5.042 4.320 0.032 0.000 0.306 135 A C -0.181 177.252 177.584 -0.252 0.000 1.189 135 A CA -0.710 51.137 52.037 -0.316 0.000 0.791 135 A CB 0.773 19.412 19.000 -0.602 0.000 1.172 135 A HN 0.670 nan 8.150 nan 0.000 0.481 136 S N 1.314 116.879 115.700 -0.224 0.000 2.433 136 S HA 0.548 5.036 4.470 0.032 0.000 0.310 136 S C -0.236 174.269 174.600 -0.158 0.000 1.097 136 S CA -0.524 57.578 58.200 -0.164 0.000 1.103 136 S CB 1.320 64.462 63.200 -0.097 0.000 0.992 136 S HN 0.582 nan 8.310 nan 0.000 0.469 137 V N 3.790 123.605 119.914 -0.166 0.000 2.398 137 V HA 0.496 4.635 4.120 0.032 0.000 0.286 137 V C -0.233 175.929 176.094 0.114 0.000 1.026 137 V CA -0.715 61.560 62.300 -0.041 0.000 0.868 137 V CB 1.464 33.228 31.823 -0.098 0.000 0.982 137 V HN 0.665 nan 8.190 nan 0.000 0.443 138 V N 3.693 123.822 119.914 0.358 0.000 2.459 138 V HA 0.443 4.582 4.120 0.032 0.000 0.295 138 V C -0.211 176.240 176.094 0.595 0.000 1.029 138 V CA -0.470 62.118 62.300 0.480 0.000 0.874 138 V CB 1.784 33.850 31.823 0.405 0.000 0.985 138 V HN 1.021 nan 8.190 nan 0.000 0.438 139 c N 6.898 125.828 118.600 0.550 0.000 2.369 139 c HA 0.657 5.246 4.570 0.032 0.000 0.322 139 c C -0.522 173.714 174.090 0.244 0.000 1.258 139 c CA -0.573 55.925 56.329 0.280 0.000 1.487 139 c CB 0.180 42.677 42.510 -0.022 0.000 2.165 139 c HN 0.942 nan 8.230 nan 0.000 0.483 140 L N 6.524 127.889 121.223 0.236 0.000 2.313 140 L HA 0.639 4.998 4.340 0.032 0.000 0.283 140 L C -1.454 175.562 176.870 0.244 0.000 1.013 140 L CA -0.550 54.471 54.840 0.301 0.000 0.816 140 L CB 1.409 43.731 42.059 0.438 0.000 1.236 140 L HN 0.618 nan 8.230 nan 0.000 0.419 141 L N 5.105 126.466 121.223 0.231 0.000 2.294 141 L HA 0.419 4.778 4.340 0.032 0.000 0.283 141 L C -0.241 176.869 176.870 0.399 0.000 1.015 141 L CA -0.116 54.854 54.840 0.216 0.000 0.831 141 L CB 1.123 43.222 42.059 0.068 0.000 1.217 141 L HN 0.498 nan 8.230 nan 0.000 0.420 142 N N 2.648 121.557 118.700 0.348 0.000 2.400 142 N HA 0.387 5.146 4.740 0.032 0.000 0.288 142 N C -0.607 175.049 175.510 0.243 0.000 1.024 142 N CA -0.268 52.961 53.050 0.298 0.000 0.894 142 N CB 0.714 39.405 38.487 0.339 0.000 1.173 142 N HN 0.409 nan 8.380 nan 0.000 0.487 143 N N 1.633 120.392 118.700 0.098 0.000 2.641 143 N HA -0.222 4.537 4.740 0.032 0.000 0.267 143 N C -1.460 174.100 175.510 0.083 0.000 1.087 143 N CA 0.946 54.006 53.050 0.016 0.000 0.731 143 N CB -1.566 36.949 38.487 0.045 0.000 0.886 143 N HN 0.486 nan 8.380 nan 0.000 0.547 144 F N -1.543 118.440 119.950 0.055 0.000 2.575 144 F HA 0.830 5.379 4.527 0.037 0.000 0.330 144 F C -0.374 175.576 175.800 0.249 0.000 1.056 144 F CA -1.407 56.600 58.000 0.011 0.000 0.964 144 F CB 1.461 40.284 39.000 -0.294 0.000 1.258 144 F HN 0.051 nan 8.300 nan 0.000 0.484 145 Y N 1.931 122.474 120.300 0.405 0.000 2.442 145 Y HA 0.560 5.129 4.550 0.032 0.000 0.330 145 Y C -2.982 173.222 175.900 0.505 0.000 1.100 145 Y CA -2.347 56.008 58.100 0.425 0.000 1.034 145 Y CB 2.539 41.131 38.460 0.220 0.000 1.285 145 Y HN 0.450 nan 8.280 nan 0.000 0.440 146 P HA 0.276 nan 4.420 nan 0.000 0.289 146 P C 0.205 177.440 177.300 -0.108 0.000 1.299 146 P CA -0.264 62.328 63.100 -0.846 0.000 0.766 146 P CB 0.873 32.174 31.700 -0.665 0.000 1.226 147 R N -0.338 119.929 120.500 -0.389 0.000 2.152 147 R HA -0.089 4.270 4.340 0.032 0.000 0.232 147 R C 0.744 177.062 176.300 0.029 0.000 1.117 147 R CA 1.099 56.931 56.100 -0.446 0.000 0.981 147 R CB -0.046 29.744 30.300 -0.851 0.000 0.870 147 R HN 0.453 nan 8.270 nan 0.000 0.451 148 E N 0.554 120.722 120.200 -0.053 0.000 2.259 148 E HA 0.308 4.677 4.350 0.032 0.000 0.281 148 E C -1.575 174.984 176.600 -0.069 0.000 1.037 148 E CA 0.036 56.394 56.400 -0.070 0.000 0.854 148 E CB 1.497 31.122 29.700 -0.126 0.000 1.051 148 E HN 0.340 nan 8.360 nan 0.000 0.409 149 A N 4.534 127.308 122.820 -0.076 0.000 2.574 149 A HA 0.500 4.838 4.320 0.032 0.000 0.297 149 A C -1.158 176.358 177.584 -0.113 0.000 1.062 149 A CA -0.778 51.173 52.037 -0.143 0.000 0.686 149 A CB 1.476 20.241 19.000 -0.392 0.000 1.285 149 A HN 0.502 nan 8.150 nan 0.000 0.403 150 K N 1.338 121.666 120.400 -0.119 0.000 2.292 150 K HA 0.684 5.023 4.320 0.032 0.000 0.257 150 K C -1.632 174.894 176.600 -0.124 0.000 0.940 150 K CA -0.434 55.796 56.287 -0.095 0.000 0.811 150 K CB 1.818 34.271 32.500 -0.079 0.000 1.120 150 K HN 0.482 nan 8.250 nan 0.000 0.428 151 V N 4.598 124.443 119.914 -0.115 0.000 2.448 151 V HA 0.327 4.466 4.120 0.032 0.000 0.295 151 V C -0.673 175.319 176.094 -0.170 0.000 1.025 151 V CA -0.745 61.442 62.300 -0.188 0.000 0.859 151 V CB 1.547 33.252 31.823 -0.196 0.000 0.988 151 V HN 0.784 nan 8.190 nan 0.000 0.431 152 Q N 3.239 122.903 119.800 -0.226 0.000 2.340 152 Q HA 0.411 4.770 4.340 0.032 0.000 0.268 152 Q C -1.551 174.325 176.000 -0.206 0.000 1.031 152 Q CA -0.477 55.244 55.803 -0.135 0.000 0.804 152 Q CB 2.823 31.515 28.738 -0.077 0.000 1.286 152 Q HN 0.725 nan 8.270 nan 0.000 0.448 153 W N 2.339 123.637 121.300 -0.004 0.000 2.390 153 W HA 0.373 5.051 4.660 0.031 0.000 0.312 153 W C -0.008 176.489 176.519 -0.037 0.000 1.123 153 W CA -0.390 56.956 57.345 0.000 0.000 1.202 153 W CB 1.192 30.669 29.460 0.029 0.000 1.251 153 W HN 0.229 nan 8.180 nan 0.000 0.511 154 K N 2.439 122.963 120.400 0.206 0.000 2.397 154 K HA 0.595 4.934 4.320 0.032 0.000 0.253 154 K C -1.325 175.254 176.600 -0.036 0.000 0.932 154 K CA -0.902 55.412 56.287 0.045 0.000 0.795 154 K CB 2.331 34.819 32.500 -0.020 0.000 1.159 154 K HN 0.131 nan 8.250 nan 0.000 0.424 155 V N 3.438 123.244 119.914 -0.179 0.000 2.376 155 V HA 0.115 4.254 4.120 0.032 0.000 0.287 155 V C -0.548 175.275 176.094 -0.453 0.000 1.015 155 V CA -0.769 61.255 62.300 -0.459 0.000 0.834 155 V CB 1.293 32.783 31.823 -0.555 0.000 1.001 155 V HN 0.873 nan 8.190 nan 0.000 0.428 156 D N 5.152 125.319 120.400 -0.388 0.000 2.704 156 D HA -0.206 4.453 4.640 0.032 0.000 0.232 156 D C 1.029 177.235 176.300 -0.157 0.000 1.183 156 D CA 1.203 55.070 54.000 -0.222 0.000 0.647 156 D CB -0.606 40.104 40.800 -0.151 0.000 1.013 156 D HN 0.860 nan 8.370 nan 0.000 0.415 157 N N -2.941 115.679 118.700 -0.134 0.000 2.946 157 N HA -0.248 4.511 4.740 0.032 0.000 0.228 157 N C 0.331 175.789 175.510 -0.086 0.000 0.873 157 N CA 1.558 54.554 53.050 -0.090 0.000 1.029 157 N CB -1.373 37.074 38.487 -0.067 0.000 1.047 157 N HN 0.624 nan 8.380 nan 0.000 0.612 158 A N 1.473 124.221 122.820 -0.121 0.000 2.396 158 A HA 0.360 4.699 4.320 0.032 0.000 0.279 158 A C 0.654 178.198 177.584 -0.068 0.000 1.165 158 A CA -0.241 51.736 52.037 -0.100 0.000 0.824 158 A CB 0.192 19.108 19.000 -0.140 0.000 1.100 158 A HN 0.305 nan 8.150 nan 0.000 0.516 159 L N 3.145 124.349 121.223 -0.031 0.000 2.513 159 L HA 0.055 4.413 4.340 0.032 0.000 0.272 159 L C -0.216 176.665 176.870 0.019 0.000 1.187 159 L CA 0.605 55.448 54.840 0.005 0.000 0.895 159 L CB 0.502 42.563 42.059 0.004 0.000 1.147 159 L HN 0.680 nan 8.230 nan 0.000 0.483 160 Q N 3.814 123.655 119.800 0.068 0.000 2.274 160 Q HA 0.272 4.631 4.340 0.032 0.000 0.256 160 Q C -0.573 175.472 176.000 0.076 0.000 0.927 160 Q CA -0.089 55.754 55.803 0.066 0.000 0.939 160 Q CB 1.738 30.535 28.738 0.098 0.000 1.201 160 Q HN 0.590 nan 8.270 nan 0.000 0.426 161 S N 0.330 116.057 115.700 0.044 0.000 2.594 161 S HA 0.611 5.100 4.470 0.032 0.000 0.296 161 S C 0.487 175.107 174.600 0.033 0.000 1.124 161 S CA 0.400 58.626 58.200 0.044 0.000 1.011 161 S CB 0.843 64.062 63.200 0.031 0.000 1.016 161 S HN 0.866 nan 8.310 nan 0.000 0.485 162 G N 3.986 112.808 108.800 0.038 0.000 2.176 162 G HA2 -0.222 3.757 3.960 0.032 0.000 0.232 162 G HA3 -0.222 3.757 3.960 0.032 0.000 0.232 162 G C 0.066 174.979 174.900 0.021 0.000 0.986 162 G CA 0.349 45.466 45.100 0.028 0.000 0.643 162 G HN 1.105 nan 8.290 nan 0.000 0.522 163 N N 0.024 118.733 118.700 0.015 0.000 2.365 163 N HA 0.407 5.165 4.740 0.032 0.000 0.257 163 N C 0.106 175.595 175.510 -0.034 0.000 1.287 163 N CA 0.599 53.643 53.050 -0.010 0.000 0.882 163 N CB 0.288 38.761 38.487 -0.023 0.000 1.250 163 N HN 0.968 nan 8.380 nan 0.000 0.507 164 S N -0.875 114.833 115.700 0.014 0.000 2.632 164 S HA 0.672 5.161 4.470 0.032 0.000 0.289 164 S C -1.059 173.591 174.600 0.083 0.000 1.115 164 S CA -0.648 57.576 58.200 0.040 0.000 0.889 164 S CB 2.502 65.784 63.200 0.137 0.000 1.116 164 S HN 0.134 nan 8.310 nan 0.000 0.486 165 Q N 0.211 120.074 119.800 0.105 0.000 2.379 165 Q HA 0.500 4.858 4.340 0.032 0.000 0.278 165 Q C -1.470 174.610 176.000 0.133 0.000 1.068 165 Q CA -0.677 55.186 55.803 0.099 0.000 0.816 165 Q CB 2.795 31.573 28.738 0.067 0.000 1.387 165 Q HN 0.775 nan 8.270 nan 0.000 0.413 166 E N 0.542 120.812 120.200 0.118 0.000 2.277 166 E HA 0.620 4.988 4.350 0.032 0.000 0.266 166 E C -1.322 175.343 176.600 0.108 0.000 0.901 166 E CA -0.565 55.911 56.400 0.127 0.000 0.782 166 E CB 2.434 32.202 29.700 0.113 0.000 1.228 166 E HN 0.312 nan 8.360 nan 0.000 0.424 167 S N 1.183 116.955 115.700 0.119 0.000 2.575 167 S HA 0.429 4.918 4.470 0.032 0.000 0.278 167 S C -1.426 173.248 174.600 0.124 0.000 1.139 167 S CA -0.618 57.646 58.200 0.107 0.000 0.954 167 S CB 1.139 64.397 63.200 0.097 0.000 1.054 167 S HN 0.218 nan 8.310 nan 0.000 0.483 168 V N 4.025 124.009 119.914 0.116 0.000 2.459 168 V HA 0.482 4.620 4.120 0.032 0.000 0.295 168 V C 0.702 176.872 176.094 0.126 0.000 1.029 168 V CA -0.711 61.669 62.300 0.133 0.000 0.874 168 V CB 1.706 33.600 31.823 0.118 0.000 0.985 168 V HN 0.908 nan 8.190 nan 0.000 0.438 169 T N 3.509 118.135 114.554 0.121 0.000 2.932 169 T HA 0.117 4.486 4.350 0.032 0.000 0.312 169 T C 0.191 174.976 174.700 0.141 0.000 1.071 169 T CA 0.254 62.410 62.100 0.094 0.000 1.128 169 T CB 0.564 69.451 68.868 0.033 0.000 0.984 169 T HN 0.806 nan 8.240 nan 0.000 0.549 170 E N 1.566 121.827 120.200 0.101 0.000 2.366 170 E HA 0.101 4.470 4.350 0.032 0.000 0.266 170 E C 0.135 176.601 176.600 -0.224 0.000 1.051 170 E CA -0.170 56.292 56.400 0.103 0.000 0.884 170 E CB 0.538 30.369 29.700 0.218 0.000 1.006 170 E HN 0.493 nan 8.360 nan 0.000 0.417 171 Q N 2.047 121.413 119.800 -0.723 0.000 2.304 171 Q HA -0.098 4.260 4.340 0.032 0.000 0.301 171 Q C -0.757 174.749 176.000 -0.822 0.000 1.063 171 Q CA 0.268 55.332 55.803 -1.232 0.000 0.947 171 Q CB 0.440 28.174 28.738 -1.675 0.000 1.201 171 Q HN 0.514 nan 8.270 nan 0.000 0.389 172 D N 0.889 120.954 120.400 -0.560 0.000 2.425 172 D HA -0.024 4.635 4.640 0.032 0.000 0.247 172 D C 0.692 176.857 176.300 -0.225 0.000 1.147 172 D CA 0.411 54.234 54.000 -0.296 0.000 0.879 172 D CB 0.837 41.503 40.800 -0.223 0.000 1.179 172 D HN 0.553 nan 8.370 nan 0.000 0.456 173 S N 2.770 118.424 115.700 -0.078 0.000 2.607 173 S HA -0.032 4.457 4.470 0.032 0.000 0.224 173 S C 1.395 175.993 174.600 -0.003 0.000 0.969 173 S CA 0.359 58.571 58.200 0.019 0.000 0.927 173 S CB 0.142 63.401 63.200 0.098 0.000 0.772 173 S HN 0.498 nan 8.310 nan 0.000 0.533 174 K N 1.141 121.516 120.400 -0.042 0.000 2.312 174 K HA 0.065 4.404 4.320 0.032 0.000 0.206 174 K C 0.966 177.531 176.600 -0.059 0.000 1.121 174 K CA 1.033 57.299 56.287 -0.034 0.000 0.923 174 K CB 0.212 32.697 32.500 -0.025 0.000 1.162 174 K HN 0.412 nan 8.250 nan 0.000 0.478 175 D N -1.057 119.291 120.400 -0.088 0.000 2.398 175 D HA 0.077 4.736 4.640 0.032 0.000 0.210 175 D C -0.154 176.054 176.300 -0.153 0.000 1.094 175 D CA 0.190 54.132 54.000 -0.097 0.000 0.839 175 D CB 0.685 41.444 40.800 -0.070 0.000 0.963 175 D HN 0.033 nan 8.370 nan 0.000 0.506 176 S N -0.987 114.586 115.700 -0.211 0.000 3.380 176 S HA -0.193 4.295 4.470 0.032 0.000 0.300 176 S C 0.650 175.035 174.600 -0.359 0.000 1.255 176 S CA 1.113 59.126 58.200 -0.311 0.000 0.963 176 S CB -2.668 60.361 63.200 -0.286 0.000 1.106 176 S HN 0.854 nan 8.310 nan 0.000 0.629 177 T N -1.253 113.120 114.554 -0.302 0.000 2.862 177 T HA 0.735 5.104 4.350 0.032 0.000 0.276 177 T C -0.243 174.137 174.700 -0.534 0.000 0.974 177 T CA -0.536 61.421 62.100 -0.237 0.000 0.966 177 T CB 0.893 69.692 68.868 -0.116 0.000 1.072 177 T HN 0.193 nan 8.240 nan 0.000 0.538 178 Y N -1.023 119.019 120.300 -0.430 0.000 2.562 178 Y HA 0.656 5.229 4.550 0.038 0.000 0.343 178 Y C 0.419 175.799 175.900 -0.867 0.000 1.025 178 Y CA -0.961 56.775 58.100 -0.607 0.000 1.082 178 Y CB 2.588 40.649 38.460 -0.666 0.000 1.264 178 Y HN 0.737 nan 8.280 nan 0.000 0.478 179 S N 1.982 117.510 115.700 -0.287 0.000 2.568 179 S HA 0.724 5.213 4.470 0.032 0.000 0.293 179 S C -2.035 172.663 174.600 0.164 0.000 1.089 179 S CA -0.602 57.564 58.200 -0.057 0.000 0.945 179 S CB 1.871 65.093 63.200 0.036 0.000 1.077 179 S HN 0.461 nan 8.310 nan 0.000 0.485 180 L N 2.635 124.075 121.223 0.362 0.000 2.464 180 L HA 0.788 5.147 4.340 0.032 0.000 0.266 180 L C -0.765 176.252 176.870 0.246 0.000 0.965 180 L CA -0.497 54.534 54.840 0.318 0.000 0.833 180 L CB 1.430 43.733 42.059 0.405 0.000 1.296 180 L HN 0.725 nan 8.230 nan 0.000 0.405 181 S N 2.715 118.537 115.700 0.203 0.000 2.482 181 S HA 0.820 5.309 4.470 0.032 0.000 0.303 181 S C -0.530 174.196 174.600 0.210 0.000 1.091 181 S CA -0.449 57.877 58.200 0.210 0.000 1.057 181 S CB 1.545 64.859 63.200 0.189 0.000 1.031 181 S HN 0.943 nan 8.310 nan 0.000 0.485 182 S N 2.174 118.033 115.700 0.265 0.000 2.519 182 S HA 0.677 5.166 4.470 0.032 0.000 0.309 182 S C -0.872 173.999 174.600 0.452 0.000 1.100 182 S CA -0.472 57.933 58.200 0.342 0.000 1.059 182 S CB 1.054 64.468 63.200 0.358 0.000 1.008 182 S HN 0.830 nan 8.310 nan 0.000 0.478 183 T N 5.213 119.950 114.554 0.305 0.000 2.786 183 T HA 0.420 4.789 4.350 0.032 0.000 0.283 183 T C -0.746 173.928 174.700 -0.043 0.000 0.992 183 T CA -0.447 61.746 62.100 0.156 0.000 0.954 183 T CB 1.021 69.939 68.868 0.082 0.000 0.934 183 T HN 0.536 nan 8.240 nan 0.000 0.440 184 L N 4.011 124.999 121.223 -0.391 0.000 2.265 184 L HA 0.503 4.862 4.340 0.032 0.000 0.288 184 L C -0.098 176.583 176.870 -0.315 0.000 1.058 184 L CA 0.288 54.759 54.840 -0.615 0.000 0.809 184 L CB 0.744 41.980 42.059 -1.371 0.000 1.179 184 L HN 0.579 nan 8.230 nan 0.000 0.429 185 T N 6.721 121.163 114.554 -0.186 0.000 2.771 185 T HA 0.635 5.003 4.350 0.032 0.000 0.281 185 T C -0.271 174.384 174.700 -0.075 0.000 0.982 185 T CA -0.260 61.771 62.100 -0.115 0.000 0.978 185 T CB 0.607 69.434 68.868 -0.068 0.000 0.930 185 T HN 0.445 nan 8.240 nan 0.000 0.447 186 L N 2.009 123.200 121.223 -0.054 0.000 2.333 186 L HA 0.610 4.969 4.340 0.032 0.000 0.263 186 L C 0.655 177.536 176.870 0.019 0.000 1.014 186 L CA -1.237 53.615 54.840 0.020 0.000 0.820 186 L CB 2.102 44.231 42.059 0.117 0.000 1.352 186 L HN 0.658 nan 8.230 nan 0.000 0.421 187 S N -0.403 115.329 115.700 0.053 0.000 2.585 187 S HA 0.081 4.570 4.470 0.032 0.000 0.273 187 S C 0.824 175.483 174.600 0.097 0.000 1.339 187 S CA -0.382 57.849 58.200 0.052 0.000 1.028 187 S CB 1.173 64.405 63.200 0.054 0.000 0.906 187 S HN 0.763 nan 8.310 nan 0.000 0.528 188 K N 1.674 122.121 120.400 0.078 0.000 2.103 188 K HA -0.158 4.181 4.320 0.032 0.000 0.207 188 K C 2.121 178.820 176.600 0.165 0.000 1.048 188 K CA 1.399 57.769 56.287 0.138 0.000 0.930 188 K CB -0.845 31.706 32.500 0.085 0.000 0.716 188 K HN 0.781 nan 8.250 nan 0.000 0.444 189 A N 1.592 124.473 122.820 0.102 0.000 1.858 189 A HA -0.212 4.127 4.320 0.032 0.000 0.216 189 A C 1.774 179.409 177.584 0.084 0.000 1.190 189 A CA 2.066 54.147 52.037 0.073 0.000 0.617 189 A CB -0.805 18.223 19.000 0.046 0.000 0.827 189 A HN 0.413 nan 8.150 nan 0.000 0.443 190 D N -1.697 118.775 120.400 0.120 0.000 2.104 190 D HA -0.180 4.479 4.640 0.032 0.000 0.194 190 D C 1.712 178.173 176.300 0.268 0.000 0.994 190 D CA 1.706 55.807 54.000 0.168 0.000 0.830 190 D CB -0.533 40.378 40.800 0.186 0.000 0.959 190 D HN 0.564 nan 8.370 nan 0.000 0.452 191 Y N 1.758 122.160 120.300 0.169 0.000 2.165 191 Y HA -0.197 4.372 4.550 0.032 0.000 0.286 191 Y C 1.858 177.889 175.900 0.218 0.000 1.155 191 Y CA 1.494 59.727 58.100 0.222 0.000 1.164 191 Y CB 0.048 38.545 38.460 0.062 0.000 0.978 191 Y HN -0.095 nan 8.280 nan 0.000 0.513 192 E N 0.520 120.720 120.200 -0.000 0.000 2.427 192 E HA -0.095 4.274 4.350 0.032 0.000 0.196 192 E C 1.342 177.870 176.600 -0.121 0.000 1.028 192 E CA 0.906 57.241 56.400 -0.109 0.000 0.864 192 E CB -0.127 29.574 29.700 0.001 0.000 0.813 192 E HN 0.732 nan 8.360 nan 0.000 0.514 193 K N -0.232 120.072 120.400 -0.162 0.000 2.387 193 K HA 0.149 4.488 4.320 0.032 0.000 0.198 193 K C 0.060 176.313 176.600 -0.578 0.000 1.022 193 K CA 0.109 56.199 56.287 -0.328 0.000 1.128 193 K CB 0.185 32.486 32.500 -0.332 0.000 0.853 193 K HN 0.053 nan 8.250 nan 0.000 0.523 194 H N -0.621 118.423 119.070 -0.043 0.000 2.946 194 H HA 0.295 4.870 4.556 0.032 0.000 0.365 194 H C -0.235 175.057 175.328 -0.060 0.000 1.197 194 H CA -1.131 54.861 56.048 -0.093 0.000 1.131 194 H CB 2.129 31.770 29.762 -0.201 0.000 1.849 194 H HN -0.154 nan 8.280 nan 0.000 0.555 195 K N 0.139 120.554 120.400 0.025 0.000 2.309 195 K HA 0.218 4.557 4.320 0.032 0.000 0.210 195 K C -0.322 176.268 176.600 -0.017 0.000 1.114 195 K CA 0.171 56.471 56.287 0.021 0.000 0.912 195 K CB 0.653 33.152 32.500 -0.001 0.000 1.198 195 K HN 0.149 nan 8.250 nan 0.000 0.471 196 V N 2.804 122.612 119.914 -0.177 0.000 2.364 196 V HA 0.254 4.393 4.120 0.032 0.000 0.272 196 V C -1.237 174.602 176.094 -0.426 0.000 1.036 196 V CA -0.564 61.611 62.300 -0.210 0.000 0.880 196 V CB 0.209 31.948 31.823 -0.139 0.000 0.991 196 V HN 0.154 nan 8.190 nan 0.000 0.460 197 Y N 3.268 123.329 120.300 -0.398 0.000 2.356 197 Y HA 0.715 5.284 4.550 0.032 0.000 0.334 197 Y C 0.375 176.199 175.900 -0.127 0.000 0.958 197 Y CA -0.406 57.505 58.100 -0.314 0.000 1.196 197 Y CB 1.856 39.938 38.460 -0.631 0.000 1.137 197 Y HN 0.705 nan 8.280 nan 0.000 0.485 198 A N 2.146 125.054 122.820 0.147 0.000 2.371 198 A HA 0.635 4.974 4.320 0.032 0.000 0.311 198 A C -1.327 176.253 177.584 -0.007 0.000 1.068 198 A CA -0.703 51.377 52.037 0.072 0.000 0.744 198 A CB 0.987 19.973 19.000 -0.023 0.000 1.239 198 A HN 0.826 nan 8.150 nan 0.000 0.435 199 c N 2.447 120.902 118.600 -0.241 0.000 2.271 199 c HA 0.621 5.210 4.570 0.032 0.000 0.323 199 c C -0.063 173.810 174.090 -0.362 0.000 1.245 199 c CA -0.354 55.602 56.329 -0.620 0.000 1.548 199 c CB -0.675 41.401 42.510 -0.724 0.000 2.214 199 c HN 0.882 nan 8.230 nan 0.000 0.477 200 E N 4.255 124.258 120.200 -0.328 0.000 2.156 200 E HA 0.599 4.968 4.350 0.032 0.000 0.279 200 E C -1.303 175.165 176.600 -0.222 0.000 0.965 200 E CA -0.301 55.969 56.400 -0.217 0.000 0.789 200 E CB 1.557 31.167 29.700 -0.151 0.000 1.098 200 E HN 0.616 nan 8.360 nan 0.000 0.397 201 V N 3.748 123.551 119.914 -0.186 0.000 2.540 201 V HA 0.357 4.496 4.120 0.032 0.000 0.302 201 V C -0.332 175.682 176.094 -0.133 0.000 1.035 201 V CA -0.576 61.616 62.300 -0.180 0.000 0.873 201 V CB 2.148 33.850 31.823 -0.202 0.000 0.992 201 V HN 0.723 nan 8.190 nan 0.000 0.428 202 T N 3.809 118.292 114.554 -0.119 0.000 2.829 202 T HA 0.686 5.055 4.350 0.032 0.000 0.280 202 T C -1.175 173.493 174.700 -0.054 0.000 0.999 202 T CA -0.466 61.584 62.100 -0.082 0.000 0.983 202 T CB 1.067 69.885 68.868 -0.083 0.000 0.968 202 T HN 0.888 nan 8.240 nan 0.000 0.446 203 H N 0.638 119.616 119.070 -0.153 0.000 3.123 203 H HA 0.237 4.812 4.556 0.031 0.000 0.346 203 H C 0.827 176.098 175.328 -0.095 0.000 1.138 203 H CA -0.489 55.463 56.048 -0.160 0.000 1.273 203 H CB 1.507 31.130 29.762 -0.231 0.000 1.926 203 H HN 0.594 nan 8.280 nan 0.000 0.524 204 Q N 2.795 122.321 119.800 -0.457 0.000 2.224 204 Q HA -0.180 4.179 4.340 0.032 0.000 0.213 204 Q C 1.394 177.377 176.000 -0.029 0.000 0.998 204 Q CA 2.338 57.993 55.803 -0.247 0.000 0.895 204 Q CB -0.364 28.182 28.738 -0.320 0.000 0.926 204 Q HN 0.884 nan 8.270 nan 0.000 0.417 205 G N -0.377 108.549 108.800 0.211 0.000 2.744 205 G HA2 0.053 4.032 3.960 0.032 0.000 0.211 205 G HA3 0.053 4.032 3.960 0.032 0.000 0.211 205 G C 0.071 175.054 174.900 0.138 0.000 1.143 205 G CA -0.195 45.053 45.100 0.247 0.000 0.788 205 G HN 0.150 nan 8.290 nan 0.000 0.534 206 L N 0.861 122.151 121.223 0.112 0.000 2.272 206 L HA 0.415 4.774 4.340 0.032 0.000 0.289 206 L C 1.581 178.457 176.870 0.009 0.000 1.032 206 L CA -0.333 54.529 54.840 0.036 0.000 0.810 206 L CB 1.196 43.262 42.059 0.013 0.000 1.205 206 L HN 0.036 nan 8.230 nan 0.000 0.422 207 S N 1.653 117.354 115.700 0.001 0.000 2.402 207 S HA -0.059 4.430 4.470 0.032 0.000 0.233 207 S C 0.848 175.438 174.600 -0.018 0.000 1.030 207 S CA 1.387 59.583 58.200 -0.008 0.000 1.003 207 S CB 0.114 63.309 63.200 -0.008 0.000 0.813 207 S HN 0.690 nan 8.310 nan 0.000 0.477 208 S N -0.395 115.291 115.700 -0.024 0.000 2.552 208 S HA 0.549 5.038 4.470 0.032 0.000 0.272 208 S C -3.054 171.521 174.600 -0.042 0.000 1.150 208 S CA -1.288 56.892 58.200 -0.032 0.000 0.849 208 S CB 1.293 64.475 63.200 -0.031 0.000 1.113 208 S HN -0.002 nan 8.310 nan 0.000 0.458 209 P HA 0.191 nan 4.420 nan 0.000 0.266 209 P C -1.236 176.019 177.300 -0.075 0.000 1.195 209 P CA -0.277 62.783 63.100 -0.067 0.000 0.768 209 P CB 0.373 32.031 31.700 -0.071 0.000 0.838 210 V N 3.635 123.492 119.914 -0.095 0.000 2.435 210 V HA 0.338 4.477 4.120 0.032 0.000 0.290 210 V C 0.214 176.234 176.094 -0.123 0.000 1.030 210 V CA -0.089 62.148 62.300 -0.105 0.000 0.881 210 V CB 1.761 33.512 31.823 -0.120 0.000 0.983 210 V HN 0.523 nan 8.190 nan 0.000 0.445 211 T N 4.955 119.444 114.554 -0.108 0.000 2.786 211 T HA 0.488 4.856 4.350 0.032 0.000 0.283 211 T C -0.410 174.230 174.700 -0.100 0.000 0.992 211 T CA -0.706 61.327 62.100 -0.111 0.000 0.954 211 T CB 1.274 70.091 68.868 -0.086 0.000 0.934 211 T HN 0.394 nan 8.240 nan 0.000 0.440 212 K N 2.505 122.838 120.400 -0.112 0.000 2.206 212 K HA 0.708 5.047 4.320 0.032 0.000 0.264 212 K C -0.312 176.288 176.600 -0.000 0.000 0.967 212 K CA -0.457 55.789 56.287 -0.068 0.000 0.844 212 K CB 1.157 33.595 32.500 -0.103 0.000 1.099 212 K HN 0.752 nan 8.250 nan 0.000 0.441 213 S N 1.538 117.272 115.700 0.056 0.000 2.618 213 S HA 0.830 5.319 4.470 0.032 0.000 0.277 213 S C -0.974 173.760 174.600 0.224 0.000 1.138 213 S CA -1.027 57.234 58.200 0.101 0.000 0.844 213 S CB 0.944 64.154 63.200 0.017 0.000 1.127 213 S HN 0.438 nan 8.310 nan 0.000 0.474 214 F N -0.932 119.111 119.950 0.155 0.000 2.629 214 F HA 0.743 5.288 4.527 0.032 0.000 0.316 214 F C -1.203 174.704 175.800 0.178 0.000 1.081 214 F CA -1.199 56.887 58.000 0.144 0.000 0.954 214 F CB 0.912 39.998 39.000 0.144 0.000 1.337 214 F HN 0.573 nan 8.300 nan 0.000 0.474 215 N N 1.744 120.623 118.700 0.300 0.000 2.426 215 N HA 0.302 5.061 4.740 0.032 0.000 0.275 215 N C -0.672 175.078 175.510 0.399 0.000 1.019 215 N CA -1.001 52.175 53.050 0.211 0.000 0.941 215 N CB 1.279 39.848 38.487 0.136 0.000 1.123 215 N HN 0.555 nan 8.380 nan 0.000 0.486 216 R N 1.851 122.542 120.500 0.318 0.000 2.861 216 R HA 0.282 4.641 4.340 0.032 0.000 0.268 216 R C 0.052 176.474 176.300 0.203 0.000 1.027 216 R CA 0.674 56.970 56.100 0.327 0.000 1.163 216 R CB 0.007 30.335 30.300 0.047 0.000 1.060 216 R HN 0.789 nan 8.270 nan 0.000 0.483 217 G N 1.504 110.411 108.800 0.179 0.000 2.697 217 G HA2 -0.150 3.828 3.960 0.032 0.000 0.684 217 G HA3 -0.150 3.828 3.960 0.032 0.000 0.684 217 G C 0.102 175.068 174.900 0.111 0.000 1.274 217 G CA -0.066 45.104 45.100 0.117 0.000 0.806 217 G HN 0.762 nan 8.290 nan 0.000 0.644 218 E N 0.366 120.617 120.200 0.084 0.000 2.516 218 E HA 0.082 4.451 4.350 0.032 0.000 0.199 218 E C 1.783 178.412 176.600 0.048 0.000 1.069 218 E CA 0.331 56.765 56.400 0.057 0.000 0.876 218 E CB -0.759 28.968 29.700 0.045 0.000 0.843 218 E HN 1.437 nan 8.360 nan 0.000 0.530 219 C N 0.000 119.333 119.300 0.055 0.000 2.653 219 C HA 0.000 4.479 4.460 0.032 0.000 0.325 219 C CA 0.000 59.046 59.018 0.047 0.000 1.963 219 C CB 0.000 27.775 27.740 0.058 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568