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 3d69_1_L DATA FIRST_RESID 3 DATA SEQUENCE VLTQPPSXVS AAPGQKVTIS cSGSNIGNNY VSWYQQHPGK APKLMIYDVS DATA SEQUENCE KRPSGVPDRF SGSKSGNSAS LDISGLQSED EADYYcAAWD DSEFLFGTGT DATA SEQUENCE KLTVLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSNNK YAASSYLSLT PEQWKSHKSY ScQVTHEGST DATA SEQUENCE VEKTVAPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.084 176.094 -0.016 0.000 1.182 3 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 3 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 4 L N 0.532 121.739 121.223 -0.026 0.000 2.895 4 L HA -0.098 4.242 4.340 0.000 0.000 0.661 4 L C -0.245 176.638 176.870 0.021 0.000 1.020 4 L CA 0.539 55.369 54.840 -0.017 0.000 1.342 4 L CB -0.883 41.158 42.059 -0.031 0.000 1.851 4 L HN 0.935 nan 8.230 nan 0.000 0.881 5 T N 3.872 118.440 114.554 0.024 0.000 2.767 5 T HA 0.585 4.935 4.350 0.000 0.000 0.288 5 T C 0.013 174.751 174.700 0.064 0.000 0.963 5 T CA -0.486 61.639 62.100 0.042 0.000 1.019 5 T CB 1.599 70.485 68.868 0.030 0.000 0.923 5 T HN 0.462 nan 8.240 nan 0.000 0.468 6 Q N 2.457 122.302 119.800 0.075 0.000 2.418 6 Q HA 0.516 4.856 4.340 0.000 0.000 0.276 6 Q C -2.670 173.364 176.000 0.056 0.000 1.081 6 Q CA -2.401 53.460 55.803 0.097 0.000 0.864 6 Q CB 1.575 30.390 28.738 0.128 0.000 1.384 6 Q HN 0.330 nan 8.270 nan 0.000 0.467 7 P HA 0.211 nan 4.420 nan 0.000 0.303 7 P C -2.174 175.127 177.300 0.001 0.000 1.350 7 P CA -1.661 61.448 63.100 0.015 0.000 0.880 7 P CB 1.333 33.036 31.700 0.005 0.000 1.018 8 P HA -0.120 nan 4.420 nan 0.000 0.221 8 P C 0.337 177.621 177.300 -0.027 0.000 1.145 8 P CA 1.335 64.427 63.100 -0.014 0.000 0.795 8 P CB 0.575 32.272 31.700 -0.005 0.000 0.775 12 S N -0.065 115.621 115.700 -0.024 0.000 2.596 12 S HA 1.106 5.576 4.470 0.000 0.000 0.270 12 S C -0.458 174.142 174.600 -0.000 0.000 1.155 12 S CA -0.116 58.089 58.200 0.009 0.000 0.827 12 S CB 1.190 64.410 63.200 0.034 0.000 1.130 12 S HN 3.004 nan 8.310 nan 0.000 0.467 13 A N -0.076 122.756 122.820 0.021 0.000 2.567 13 A HA 0.727 5.047 4.320 0.000 0.000 0.301 13 A C -0.561 177.034 177.584 0.018 0.000 0.940 13 A CA -0.457 51.584 52.037 0.006 0.000 0.637 13 A CB -0.519 18.466 19.000 -0.025 0.000 1.332 13 A HN 2.264 nan 8.150 nan 0.000 0.427 14 A N 1.140 123.963 122.820 0.006 0.000 2.286 14 A HA 0.851 5.172 4.320 0.000 0.000 0.286 14 A C -2.410 175.174 177.584 -0.001 0.000 1.097 14 A CA -1.537 50.504 52.037 0.006 0.000 0.821 14 A CB -0.473 18.524 19.000 -0.005 0.000 1.076 14 A HN 0.602 nan 8.150 nan 0.000 0.490 15 P HA 0.128 nan 4.420 nan 0.000 0.269 15 P C 1.199 178.492 177.300 -0.012 0.000 1.200 15 P CA 2.082 65.183 63.100 0.001 0.000 0.779 15 P CB 0.342 32.046 31.700 0.008 0.000 0.841 16 G N 0.321 109.110 108.800 -0.018 0.000 2.412 16 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 16 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 16 G C 0.120 174.995 174.900 -0.041 0.000 1.038 16 G CA 0.687 45.770 45.100 -0.027 0.000 0.628 16 G HN 0.802 nan 8.290 nan 0.000 0.531 17 Q N 0.892 120.666 119.800 -0.043 0.000 2.235 17 Q HA 0.695 5.035 4.340 0.000 0.000 0.250 17 Q C 0.244 176.198 176.000 -0.076 0.000 0.909 17 Q CA -0.799 54.973 55.803 -0.052 0.000 0.910 17 Q CB 1.389 30.103 28.738 -0.040 0.000 1.223 17 Q HN 0.395 nan 8.270 nan 0.000 0.432 18 K N 0.636 120.985 120.400 -0.085 0.000 2.274 18 K HA 0.275 4.595 4.320 0.000 0.000 0.255 18 K C -0.437 176.091 176.600 -0.120 0.000 1.005 18 K CA -0.056 56.163 56.287 -0.113 0.000 0.864 18 K CB 0.396 32.837 32.500 -0.099 0.000 1.013 18 K HN 0.449 nan 8.250 nan 0.000 0.519 19 V N -1.189 118.633 119.914 -0.153 0.000 3.300 19 V HA 0.377 4.497 4.120 0.000 0.000 0.289 19 V C -1.239 174.742 176.094 -0.189 0.000 1.533 19 V CA -0.881 61.323 62.300 -0.159 0.000 1.059 19 V CB 2.429 34.143 31.823 -0.182 0.000 1.161 19 V HN 0.923 nan 8.190 nan 0.000 0.462 20 T N 1.528 115.975 114.554 -0.178 0.000 2.932 20 T HA 0.766 5.116 4.350 0.000 0.000 0.318 20 T C -2.341 172.253 174.700 -0.178 0.000 1.265 20 T CA -0.171 61.818 62.100 -0.185 0.000 1.036 20 T CB 1.359 70.155 68.868 -0.119 0.000 1.209 20 T HN 0.427 nan 8.240 nan 0.000 0.484 21 I N 3.739 124.183 120.570 -0.210 0.000 2.499 21 I HA 0.465 4.635 4.170 0.000 0.000 0.288 21 I C 0.327 176.458 176.117 0.023 0.000 1.048 21 I CA -0.315 60.902 61.300 -0.138 0.000 1.062 21 I CB 2.148 39.994 38.000 -0.257 0.000 1.238 21 I HN 0.752 nan 8.210 nan 0.000 0.426 22 S N 4.175 119.930 115.700 0.092 0.000 2.586 22 S HA 0.550 5.020 4.470 0.000 0.000 0.274 22 S C -0.228 174.522 174.600 0.249 0.000 1.281 22 S CA -0.567 57.726 58.200 0.156 0.000 1.035 22 S CB 1.413 64.663 63.200 0.083 0.000 0.962 22 S HN 0.792 nan 8.310 nan 0.000 0.512 23 c N 3.278 122.017 118.600 0.231 0.000 3.233 23 c HA 0.657 5.227 4.570 0.000 0.000 0.299 23 c C -0.046 174.080 174.090 0.060 0.000 1.060 23 c CA -0.402 56.016 56.329 0.149 0.000 1.382 23 c CB -0.564 41.994 42.510 0.081 0.000 1.828 23 c HN 0.981 nan 8.230 nan 0.000 0.530 24 S N 2.914 118.641 115.700 0.044 0.000 2.565 24 S HA 0.942 5.412 4.470 0.000 0.000 0.290 24 S C 0.217 174.812 174.600 -0.007 0.000 1.150 24 S CA 0.541 58.751 58.200 0.017 0.000 1.058 24 S CB 1.338 64.550 63.200 0.021 0.000 1.032 24 S HN 1.422 nan 8.310 nan 0.000 0.510 25 G N 1.060 109.847 108.800 -0.022 0.000 2.606 25 G HA2 0.433 4.393 3.960 0.000 0.000 0.300 25 G HA3 0.433 4.393 3.960 0.000 0.000 0.300 25 G C 0.399 175.274 174.900 -0.041 0.000 1.360 25 G CA 0.136 45.212 45.100 -0.040 0.000 0.783 25 G HN 0.874 nan 8.290 nan 0.000 0.484 26 S N 0.174 115.842 115.700 -0.053 0.000 2.311 26 S HA 0.009 4.479 4.470 0.000 0.000 0.209 26 S C 1.630 176.198 174.600 -0.052 0.000 1.029 26 S CA 2.041 60.212 58.200 -0.049 0.000 0.968 26 S CB -0.824 62.344 63.200 -0.054 0.000 0.946 26 S HN 2.115 nan 8.310 nan 0.000 0.450 27 N N 2.062 120.705 118.700 -0.095 0.000 1.129 27 N HA -0.355 4.385 4.740 0.000 0.000 0.117 27 N C 1.008 176.469 175.510 -0.082 0.000 0.722 27 N CA 1.632 54.617 53.050 -0.108 0.000 0.850 27 N CB -1.889 36.491 38.487 -0.178 0.000 1.124 27 N HN 0.577 nan 8.380 nan 0.000 0.607 28 I N -1.118 119.395 120.570 -0.096 0.000 4.355 28 I HA -0.402 3.768 4.170 0.000 0.000 0.106 28 I C 2.092 178.182 176.117 -0.044 0.000 0.652 28 I CA 2.596 63.853 61.300 -0.071 0.000 0.801 28 I CB -1.535 36.424 38.000 -0.070 0.000 0.691 28 I HN 0.851 nan 8.210 nan 0.000 0.213 29 G N -0.955 107.822 108.800 -0.037 0.000 3.028 29 G HA2 -0.122 3.838 3.960 0.000 0.000 0.205 29 G HA3 -0.122 3.838 3.960 0.000 0.000 0.205 29 G C 0.883 175.760 174.900 -0.038 0.000 1.182 29 G CA 1.119 46.204 45.100 -0.025 0.000 0.860 29 G HN 0.534 nan 8.290 nan 0.000 0.507 30 N N -0.973 117.694 118.700 -0.056 0.000 2.631 30 N HA 0.047 4.787 4.740 0.000 0.000 0.255 30 N C 0.257 175.692 175.510 -0.124 0.000 1.037 30 N CA -0.220 52.789 53.050 -0.069 0.000 0.919 30 N CB 0.660 39.122 38.487 -0.042 0.000 1.708 30 N HN 0.066 nan 8.380 nan 0.000 0.530 31 N N -0.197 118.444 118.700 -0.097 0.000 2.459 31 N HA 0.185 4.925 4.740 0.000 0.000 0.288 31 N C -1.112 174.331 175.510 -0.112 0.000 1.186 31 N CA -0.341 52.631 53.050 -0.131 0.000 0.917 31 N CB 0.548 39.070 38.487 0.058 0.000 1.219 31 N HN 0.070 nan 8.380 nan 0.000 0.525 32 Y N 0.080 120.430 120.300 0.084 0.000 2.497 32 Y HA 0.112 4.662 4.550 0.000 0.000 0.334 32 Y C 0.693 176.629 175.900 0.061 0.000 1.199 32 Y CA -0.287 57.861 58.100 0.081 0.000 1.425 32 Y CB 0.359 38.885 38.460 0.111 0.000 1.291 32 Y HN 0.042 nan 8.280 nan 0.000 0.562 33 V N 3.249 123.281 119.914 0.197 0.000 2.483 33 V HA 0.537 4.657 4.120 0.000 0.000 0.295 33 V C -0.327 175.777 176.094 0.017 0.000 1.035 33 V CA -0.905 61.406 62.300 0.017 0.000 0.896 33 V CB 1.500 33.253 31.823 -0.116 0.000 0.986 33 V HN 0.828 nan 8.190 nan 0.000 0.447 34 S N 2.373 118.064 115.700 -0.014 0.000 2.566 34 S HA 0.758 5.228 4.470 0.000 0.000 0.298 34 S C -1.389 173.167 174.600 -0.073 0.000 1.083 34 S CA -0.782 57.449 58.200 0.052 0.000 0.978 34 S CB 1.560 64.902 63.200 0.238 0.000 1.073 34 S HN 0.627 nan 8.310 nan 0.000 0.491 35 W N 0.470 121.760 121.300 -0.016 0.000 2.689 35 W HA 0.673 5.333 4.660 0.000 0.000 0.340 35 W C -1.357 175.011 176.519 -0.252 0.000 1.060 35 W CA -0.618 56.775 57.345 0.079 0.000 1.218 35 W CB 1.024 30.573 29.460 0.147 0.000 1.410 35 W HN 0.584 nan 8.180 nan 0.000 0.528 36 Y N 0.988 121.633 120.300 0.574 0.000 2.442 36 Y HA 0.310 4.860 4.550 0.000 0.000 0.344 36 Y C -0.067 175.987 175.900 0.256 0.000 0.976 36 Y CA -1.438 56.883 58.100 0.367 0.000 1.040 36 Y CB 1.957 40.600 38.460 0.305 0.000 1.228 36 Y HN 0.257 nan 8.280 nan 0.000 0.451 37 Q N 3.411 123.312 119.800 0.168 0.000 2.271 37 Q HA 0.380 4.721 4.340 0.000 0.000 0.258 37 Q C -1.400 174.528 176.000 -0.121 0.000 0.936 37 Q CA -0.662 55.024 55.803 -0.195 0.000 0.909 37 Q CB 1.867 30.484 28.738 -0.202 0.000 1.253 37 Q HN 0.868 nan 8.270 nan 0.000 0.440 38 Q N 3.240 122.892 119.800 -0.246 0.000 2.305 38 Q HA 0.299 4.639 4.340 0.000 0.000 0.271 38 Q C -1.569 174.303 176.000 -0.212 0.000 1.046 38 Q CA -0.620 55.124 55.803 -0.099 0.000 0.798 38 Q CB 1.541 30.315 28.738 0.059 0.000 1.286 38 Q HN 0.706 nan 8.270 nan 0.000 0.435 39 H N 3.550 122.604 119.070 -0.027 0.000 2.499 39 H HA 0.226 4.783 4.556 0.000 0.000 0.340 39 H C -1.537 173.787 175.328 -0.006 0.000 1.148 39 H CA -1.526 54.510 56.048 -0.021 0.000 1.215 39 H CB 1.877 31.632 29.762 -0.011 0.000 1.529 39 H HN 0.554 nan 8.280 nan 0.000 0.510 40 P HA -0.255 nan 4.420 nan 0.000 0.216 40 P C 1.318 178.652 177.300 0.056 0.000 1.151 40 P CA 1.988 65.127 63.100 0.065 0.000 0.953 40 P CB -0.202 31.529 31.700 0.052 0.000 0.789 41 G N 0.901 109.736 108.800 0.058 0.000 2.705 41 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 41 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 41 G C 1.050 175.972 174.900 0.037 0.000 1.321 41 G CA 0.572 45.693 45.100 0.036 0.000 0.826 41 G HN 0.210 nan 8.290 nan 0.000 0.595 42 K N 0.532 120.960 120.400 0.047 0.000 2.171 42 K HA 0.174 4.494 4.320 0.000 0.000 0.248 42 K C 0.910 177.534 176.600 0.039 0.000 1.068 42 K CA 0.487 56.800 56.287 0.044 0.000 0.777 42 K CB -0.341 32.196 32.500 0.061 0.000 1.061 42 K HN 0.332 nan 8.250 nan 0.000 0.535 43 A N 0.826 123.667 122.820 0.035 0.000 2.274 43 A HA 0.518 4.839 4.320 0.000 0.000 0.297 43 A C -2.273 175.333 177.584 0.037 0.000 1.191 43 A CA -1.109 50.940 52.037 0.021 0.000 0.889 43 A CB -0.117 18.893 19.000 0.018 0.000 1.294 43 A HN 0.378 nan 8.150 nan 0.000 0.506 44 P HA 0.409 nan 4.420 nan 0.000 0.285 44 P C -0.838 176.545 177.300 0.139 0.000 1.259 44 P CA -0.256 62.889 63.100 0.076 0.000 0.794 44 P CB 0.894 32.613 31.700 0.032 0.000 0.940 45 K N 2.068 122.558 120.400 0.149 0.000 2.166 45 K HA 0.525 4.845 4.320 0.000 0.000 0.245 45 K C -0.889 175.809 176.600 0.164 0.000 0.967 45 K CA -1.000 55.364 56.287 0.129 0.000 0.863 45 K CB 0.831 33.370 32.500 0.065 0.000 1.107 45 K HN 0.244 nan 8.250 nan 0.000 0.436 46 L N 3.643 124.925 121.223 0.097 0.000 2.292 46 L HA 0.209 4.549 4.340 0.000 0.000 0.284 46 L C 0.215 177.061 176.870 -0.040 0.000 1.065 46 L CA 0.327 55.161 54.840 -0.010 0.000 0.806 46 L CB 1.118 43.202 42.059 0.042 0.000 1.175 46 L HN 0.818 nan 8.230 nan 0.000 0.431 47 M N 5.054 124.615 119.600 -0.067 0.000 2.740 47 M HA 0.380 4.860 4.480 0.000 0.000 0.253 47 M C -0.101 176.186 176.300 -0.021 0.000 1.341 47 M CA 0.777 56.054 55.300 -0.040 0.000 1.176 47 M CB 0.183 32.834 32.600 0.084 0.000 1.310 47 M HN 0.429 nan 8.290 nan 0.000 0.531 48 I N 0.506 121.098 120.570 0.036 0.000 2.685 48 I HA 0.215 4.385 4.170 0.000 0.000 0.289 48 I C -1.576 174.572 176.117 0.052 0.000 1.292 48 I CA -0.943 60.368 61.300 0.017 0.000 1.050 48 I CB 2.522 40.619 38.000 0.162 0.000 1.301 48 I HN 0.175 nan 8.210 nan 0.000 0.425 49 Y N 2.040 122.368 120.300 0.048 0.000 2.587 49 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 49 Y C -0.328 175.576 175.900 0.005 0.000 1.065 49 Y CA -1.177 56.940 58.100 0.027 0.000 1.126 49 Y CB 0.841 39.300 38.460 -0.001 0.000 1.279 49 Y HN 0.541 nan 8.280 nan 0.000 0.489 50 D N 1.351 121.924 120.400 0.290 0.000 3.142 50 D HA -0.138 4.502 4.640 0.000 0.000 0.221 50 D C 0.297 176.613 176.300 0.026 0.000 1.193 50 D CA 1.284 55.287 54.000 0.005 0.000 0.900 50 D CB -0.635 40.051 40.800 -0.191 0.000 0.886 50 D HN 0.878 nan 8.370 nan 0.000 0.399 51 V N -0.612 119.405 119.914 0.171 0.000 0.690 51 V HA -0.435 3.685 4.120 0.000 0.000 0.092 51 V C 1.201 177.373 176.094 0.129 0.000 0.791 51 V CA 1.962 64.370 62.300 0.179 0.000 3.101 51 V CB -1.273 30.666 31.823 0.194 0.000 0.196 51 V HN 0.996 nan 8.190 nan 0.000 0.102 52 S N 2.733 118.478 115.700 0.074 0.000 3.729 52 S HA 0.560 5.030 4.470 0.000 0.000 0.235 52 S C -0.481 174.063 174.600 -0.092 0.000 1.367 52 S CA -0.408 57.804 58.200 0.020 0.000 0.907 52 S CB -0.187 63.029 63.200 0.028 0.000 1.471 52 S HN 0.653 nan 8.310 nan 0.000 0.476 53 K N 2.216 122.474 120.400 -0.237 0.000 2.482 53 K HA 0.454 4.774 4.320 0.000 0.000 0.251 53 K C -0.523 175.695 176.600 -0.636 0.000 0.936 53 K CA -0.682 55.325 56.287 -0.468 0.000 0.791 53 K CB 2.413 34.503 32.500 -0.683 0.000 1.213 53 K HN 0.433 nan 8.250 nan 0.000 0.428 54 R N 1.658 121.916 120.500 -0.403 0.000 2.720 54 R HA 0.463 4.803 4.340 0.000 0.000 0.272 54 R C -2.483 173.713 176.300 -0.173 0.000 0.991 54 R CA -1.947 53.989 56.100 -0.272 0.000 1.010 54 R CB 1.008 31.241 30.300 -0.113 0.000 1.141 54 R HN 0.285 nan 8.270 nan 0.000 0.494 55 P HA 0.125 nan 4.420 nan 0.000 0.297 55 P C -0.849 176.468 177.300 0.028 0.000 1.319 55 P CA -0.462 62.692 63.100 0.090 0.000 0.810 55 P CB 1.623 33.389 31.700 0.110 0.000 0.947 56 S N 2.711 118.435 115.700 0.039 0.000 2.596 56 S HA 0.293 4.763 4.470 0.000 0.000 0.298 56 S C 1.312 175.917 174.600 0.009 0.000 1.255 56 S CA 1.501 59.712 58.200 0.018 0.000 1.083 56 S CB -1.127 62.087 63.200 0.023 0.000 0.837 56 S HN 0.867 nan 8.310 nan 0.000 0.499 57 G N 2.812 111.609 108.800 -0.005 0.000 2.164 57 G HA2 -0.115 3.845 3.960 0.000 0.000 0.154 57 G HA3 -0.115 3.845 3.960 0.000 0.000 0.154 57 G C -0.407 174.465 174.900 -0.046 0.000 1.014 57 G CA -0.143 44.949 45.100 -0.014 0.000 0.683 57 G HN 0.929 nan 8.290 nan 0.000 0.500 58 V N 1.189 121.067 119.914 -0.060 0.000 2.577 58 V HA 0.536 4.656 4.120 0.000 0.000 0.303 58 V C -1.903 174.151 176.094 -0.068 0.000 1.042 58 V CA -1.650 60.569 62.300 -0.135 0.000 0.872 58 V CB 2.135 33.851 31.823 -0.179 0.000 0.998 58 V HN 0.120 nan 8.190 nan 0.000 0.423 59 P HA -0.011 nan 4.420 nan 0.000 0.269 59 P C 0.532 177.951 177.300 0.199 0.000 1.205 59 P CA 0.165 63.351 63.100 0.145 0.000 0.780 59 P CB 0.531 32.436 31.700 0.343 0.000 0.858 60 D N 2.620 123.104 120.400 0.141 0.000 2.277 60 D HA -0.141 4.499 4.640 0.000 0.000 0.208 60 D C 1.139 177.501 176.300 0.104 0.000 0.962 60 D CA 0.629 54.688 54.000 0.097 0.000 0.865 60 D CB -0.182 40.646 40.800 0.047 0.000 0.939 60 D HN 0.472 nan 8.370 nan 0.000 0.510 61 R N -0.406 120.165 120.500 0.119 0.000 2.357 61 R HA 0.037 4.377 4.340 0.000 0.000 0.202 61 R C -0.207 175.969 176.300 -0.207 0.000 1.047 61 R CA 0.166 56.236 56.100 -0.050 0.000 1.034 61 R CB -0.785 29.441 30.300 -0.124 0.000 0.875 61 R HN 0.003 nan 8.270 nan 0.000 0.473 62 F N 2.064 121.973 119.950 -0.068 0.000 2.310 62 F HA 0.282 4.809 4.527 0.000 0.000 0.365 62 F C 0.010 175.746 175.800 -0.106 0.000 1.080 62 F CA -0.912 57.027 58.000 -0.100 0.000 1.187 62 F CB 1.067 40.024 39.000 -0.071 0.000 1.465 62 F HN 0.036 nan 8.300 nan 0.000 0.496 63 S N 0.452 116.138 115.700 -0.025 0.000 2.549 63 S HA 0.921 5.391 4.470 0.000 0.000 0.297 63 S C 0.006 174.580 174.600 -0.045 0.000 1.115 63 S CA -0.777 57.409 58.200 -0.025 0.000 1.059 63 S CB 1.948 65.126 63.200 -0.036 0.000 1.046 63 S HN 0.581 nan 8.310 nan 0.000 0.506 64 G N 0.608 109.415 108.800 0.011 0.000 2.473 64 G HA2 0.685 4.645 3.960 0.000 0.000 0.321 64 G HA3 0.685 4.645 3.960 0.000 0.000 0.321 64 G C -0.975 173.980 174.900 0.092 0.000 1.200 64 G CA -0.900 44.248 45.100 0.079 0.000 0.963 64 G HN 1.125 nan 8.290 nan 0.000 0.483 65 S N -0.354 115.429 115.700 0.138 0.000 2.550 65 S HA 0.722 5.192 4.470 0.000 0.000 0.270 65 S C -1.075 173.611 174.600 0.142 0.000 1.145 65 S CA -1.049 57.217 58.200 0.110 0.000 0.852 65 S CB 2.473 65.712 63.200 0.064 0.000 1.119 65 S HN 0.787 nan 8.310 nan 0.000 0.465 66 K N 0.642 121.109 120.400 0.111 0.000 2.565 66 K HA 0.584 4.904 4.320 0.000 0.000 0.249 66 K C -1.703 174.940 176.600 0.072 0.000 0.958 66 K CA -0.223 56.127 56.287 0.104 0.000 0.806 66 K CB 1.926 34.494 32.500 0.114 0.000 1.194 66 K HN 0.659 nan 8.250 nan 0.000 0.434 67 S N 2.831 118.567 115.700 0.060 0.000 2.605 67 S HA 0.573 5.043 4.470 0.000 0.000 0.308 67 S C 0.697 175.316 174.600 0.032 0.000 1.113 67 S CA 0.568 58.793 58.200 0.042 0.000 1.049 67 S CB 1.086 64.308 63.200 0.036 0.000 1.001 67 S HN 0.998 nan 8.310 nan 0.000 0.480 68 G N 5.131 113.946 108.800 0.025 0.000 3.284 68 G HA2 -0.335 3.625 3.960 0.000 0.000 0.351 68 G HA3 -0.335 3.625 3.960 0.000 0.000 0.351 68 G C 0.503 175.409 174.900 0.011 0.000 1.232 68 G CA 0.838 45.947 45.100 0.015 0.000 1.001 68 G HN 0.684 nan 8.290 nan 0.000 0.639 69 N N 1.660 120.366 118.700 0.011 0.000 2.480 69 N HA 0.487 5.228 4.740 0.000 0.000 0.281 69 N C -0.811 174.704 175.510 0.009 0.000 1.381 69 N CA 0.714 53.766 53.050 0.003 0.000 0.903 69 N CB 0.774 39.259 38.487 -0.005 0.000 1.274 69 N HN 0.478 nan 8.380 nan 0.000 0.505 70 S N -0.754 114.962 115.700 0.027 0.000 2.587 70 S HA 0.780 5.250 4.470 0.000 0.000 0.269 70 S C -1.133 173.516 174.600 0.081 0.000 1.154 70 S CA -0.707 57.520 58.200 0.045 0.000 0.824 70 S CB 1.984 65.214 63.200 0.051 0.000 1.118 70 S HN 0.229 nan 8.310 nan 0.000 0.462 71 A N 0.870 123.767 122.820 0.128 0.000 2.435 71 A HA 0.994 5.314 4.320 0.000 0.000 0.296 71 A C -0.788 177.019 177.584 0.371 0.000 1.147 71 A CA -0.711 51.468 52.037 0.236 0.000 0.775 71 A CB 1.701 20.832 19.000 0.218 0.000 1.340 71 A HN 0.708 nan 8.150 nan 0.000 0.427 72 S N -0.958 114.995 115.700 0.423 0.000 2.537 72 S HA 0.521 4.991 4.470 0.000 0.000 0.270 72 S C -1.485 173.099 174.600 -0.026 0.000 1.142 72 S CA -0.357 57.984 58.200 0.234 0.000 0.870 72 S CB 1.541 64.787 63.200 0.077 0.000 1.112 72 S HN 1.054 nan 8.310 nan 0.000 0.466 73 L N 2.815 123.743 121.223 -0.492 0.000 2.709 73 L HA 0.430 4.770 4.340 0.000 0.000 0.236 73 L C -0.736 175.844 176.870 -0.484 0.000 1.266 73 L CA -0.210 54.171 54.840 -0.764 0.000 0.987 73 L CB -0.196 40.925 42.059 -1.563 0.000 1.306 73 L HN 0.531 nan 8.230 nan 0.000 0.467 74 D N 2.796 123.017 120.400 -0.297 0.000 2.478 74 D HA 0.164 4.804 4.640 0.000 0.000 0.234 74 D C -0.151 175.950 176.300 -0.332 0.000 1.154 74 D CA 1.074 54.919 54.000 -0.258 0.000 0.874 74 D CB 1.222 41.923 40.800 -0.165 0.000 1.198 74 D HN 0.341 nan 8.370 nan 0.000 0.455 75 I N 1.080 121.443 120.570 -0.345 0.000 2.627 75 I HA 0.031 4.202 4.170 0.000 0.000 0.288 75 I C -0.345 175.583 176.117 -0.316 0.000 1.202 75 I CA -0.539 60.490 61.300 -0.451 0.000 1.050 75 I CB 1.839 39.467 38.000 -0.621 0.000 1.264 75 I HN 0.182 nan 8.210 nan 0.000 0.429 76 S N 3.075 118.611 115.700 -0.273 0.000 2.638 76 S HA 0.790 5.260 4.470 0.000 0.000 0.298 76 S C 0.462 174.964 174.600 -0.164 0.000 1.111 76 S CA -0.449 57.644 58.200 -0.177 0.000 1.027 76 S CB 1.765 64.889 63.200 -0.127 0.000 1.064 76 S HN 1.176 nan 8.310 nan 0.000 0.525 77 G N 1.096 109.832 108.800 -0.107 0.000 2.274 77 G HA2 -0.191 3.769 3.960 0.000 0.000 0.251 77 G HA3 -0.191 3.769 3.960 0.000 0.000 0.251 77 G C -0.316 174.536 174.900 -0.080 0.000 0.836 77 G CA -0.174 44.882 45.100 -0.074 0.000 1.246 77 G HN 0.670 nan 8.290 nan 0.000 0.355 78 L N 0.694 121.875 121.223 -0.069 0.000 2.472 78 L HA 0.497 4.837 4.340 0.000 0.000 0.260 78 L C 0.969 177.844 176.870 0.008 0.000 1.209 78 L CA -0.106 54.706 54.840 -0.047 0.000 0.817 78 L CB 0.770 42.807 42.059 -0.037 0.000 1.106 78 L HN 0.582 nan 8.230 nan 0.000 0.479 79 Q N -0.761 119.070 119.800 0.051 0.000 2.331 79 Q HA 0.178 4.518 4.340 0.000 0.000 0.272 79 Q C 0.684 176.744 176.000 0.099 0.000 1.062 79 Q CA -0.257 55.591 55.803 0.076 0.000 0.806 79 Q CB 2.241 31.038 28.738 0.098 0.000 1.312 79 Q HN 0.770 nan 8.270 nan 0.000 0.431 80 S N 1.502 117.253 115.700 0.085 0.000 2.426 80 S HA -0.390 4.080 4.470 0.000 0.000 0.253 80 S C 1.403 176.079 174.600 0.126 0.000 1.104 80 S CA 2.391 60.648 58.200 0.094 0.000 1.158 80 S CB -0.506 62.737 63.200 0.072 0.000 1.043 80 S HN 0.878 nan 8.310 nan 0.000 0.443 81 E N 1.059 121.338 120.200 0.132 0.000 2.427 81 E HA -0.107 4.243 4.350 0.000 0.000 0.196 81 E C 0.918 177.698 176.600 0.301 0.000 1.028 81 E CA 0.922 57.429 56.400 0.179 0.000 0.864 81 E CB -0.420 29.347 29.700 0.112 0.000 0.813 81 E HN 0.464 nan 8.360 nan 0.000 0.514 82 D N 1.925 122.474 120.400 0.249 0.000 2.263 82 D HA -0.126 4.514 4.640 0.000 0.000 0.208 82 D C 0.328 176.796 176.300 0.280 0.000 0.971 82 D CA 0.680 54.856 54.000 0.292 0.000 0.867 82 D CB -0.157 40.771 40.800 0.213 0.000 0.929 82 D HN 0.402 nan 8.370 nan 0.000 0.492 83 E N 0.325 120.665 120.200 0.234 0.000 2.341 83 E HA 0.278 4.628 4.350 0.000 0.000 0.256 83 E C -0.801 175.888 176.600 0.148 0.000 1.125 83 E CA -0.264 56.252 56.400 0.193 0.000 0.939 83 E CB 0.114 29.914 29.700 0.167 0.000 0.991 83 E HN 0.101 nan 8.360 nan 0.000 0.458 84 A N 4.578 127.433 122.820 0.058 0.000 2.549 84 A HA 0.220 4.540 4.320 0.000 0.000 0.291 84 A C -1.629 175.861 177.584 -0.156 0.000 1.034 84 A CA -1.014 50.920 52.037 -0.171 0.000 0.655 84 A CB 0.893 19.439 19.000 -0.758 0.000 1.299 84 A HN 0.597 nan 8.150 nan 0.000 0.427 85 D N 0.856 121.141 120.400 -0.192 0.000 2.351 85 D HA 0.486 5.126 4.640 0.000 0.000 0.251 85 D C -0.912 175.234 176.300 -0.258 0.000 1.137 85 D CA 1.044 54.959 54.000 -0.143 0.000 0.879 85 D CB 0.454 41.176 40.800 -0.129 0.000 1.181 85 D HN 0.363 nan 8.370 nan 0.000 0.448 86 Y N 0.725 120.955 120.300 -0.117 0.000 2.528 86 Y HA 0.477 5.027 4.550 0.000 0.000 0.335 86 Y C -0.366 175.537 175.900 0.005 0.000 1.093 86 Y CA -0.763 57.382 58.100 0.075 0.000 1.134 86 Y CB 1.370 39.894 38.460 0.107 0.000 1.253 86 Y HN 0.265 nan 8.280 nan 0.000 0.478 87 Y N -0.213 120.417 120.300 0.551 0.000 2.544 87 Y HA 0.507 5.057 4.550 0.000 0.000 0.342 87 Y C -0.751 175.501 175.900 0.586 0.000 1.062 87 Y CA -1.484 56.900 58.100 0.473 0.000 1.023 87 Y CB 1.731 40.340 38.460 0.249 0.000 1.308 87 Y HN 0.768 nan 8.280 nan 0.000 0.457 88 c N 0.881 119.720 118.600 0.398 0.000 2.417 88 c HA 1.017 5.587 4.570 0.000 0.000 0.324 88 c C -0.212 173.888 174.090 0.016 0.000 1.240 88 c CA -0.650 55.541 56.329 -0.230 0.000 1.632 88 c CB 0.143 41.948 42.510 -1.175 0.000 2.241 88 c HN 1.001 nan 8.230 nan 0.000 0.499 89 A N 2.584 125.390 122.820 -0.024 0.000 2.393 89 A HA 1.012 5.332 4.320 0.000 0.000 0.306 89 A C -0.396 176.935 177.584 -0.421 0.000 1.050 89 A CA 0.079 51.933 52.037 -0.305 0.000 0.724 89 A CB 1.320 20.118 19.000 -0.338 0.000 1.248 89 A HN 2.482 nan 8.150 nan 0.000 0.424 90 A N 1.737 124.079 122.820 -0.796 0.000 2.547 90 A HA 0.634 4.955 4.320 0.000 0.000 0.297 90 A C -0.986 176.130 177.584 -0.779 0.000 1.056 90 A CA -0.392 51.302 52.037 -0.572 0.000 0.688 90 A CB 0.835 19.675 19.000 -0.267 0.000 1.282 90 A HN 1.503 nan 8.150 nan 0.000 0.400 91 W N 2.432 123.432 121.300 -0.500 0.000 2.190 91 W HA 0.425 5.086 4.660 0.000 0.000 0.330 91 W C -1.404 175.021 176.519 -0.156 0.000 1.299 91 W CA 0.535 57.757 57.345 -0.205 0.000 1.215 91 W CB 1.123 30.700 29.460 0.194 0.000 1.147 91 W HN 0.728 nan 8.180 nan 0.000 0.563 92 D N 4.289 124.111 120.400 -0.964 0.000 2.473 92 D HA 0.073 4.713 4.640 0.000 0.000 0.226 92 D C 1.043 176.889 176.300 -0.757 0.000 1.089 92 D CA -0.146 53.451 54.000 -0.673 0.000 0.883 92 D CB 0.579 41.075 40.800 -0.506 0.000 1.029 92 D HN 0.282 nan 8.370 nan 0.000 0.517 93 D N 1.332 121.559 120.400 -0.288 0.000 2.244 93 D HA -0.245 4.395 4.640 0.000 0.000 0.197 93 D C 1.485 177.737 176.300 -0.081 0.000 1.006 93 D CA 0.924 54.939 54.000 0.024 0.000 0.888 93 D CB 0.188 41.042 40.800 0.091 0.000 0.912 93 D HN 0.389 nan 8.370 nan 0.000 0.452 94 S N -0.415 115.183 115.700 -0.170 0.000 2.442 94 S HA -0.138 4.332 4.470 0.000 0.000 0.236 94 S C 0.169 174.678 174.600 -0.151 0.000 1.007 94 S CA 0.963 59.081 58.200 -0.136 0.000 0.965 94 S CB 0.083 63.200 63.200 -0.137 0.000 0.773 94 S HN 0.325 nan 8.310 nan 0.000 0.504 95 E N -1.962 117.584 120.200 -1.089 0.000 8.611 95 E HA -0.167 4.183 4.350 0.000 0.000 0.530 95 E C -1.149 175.133 176.600 -0.530 0.000 1.374 95 E CA 0.374 56.499 56.400 -0.459 0.000 2.535 95 E CB -1.028 28.538 29.700 -0.224 0.000 0.980 95 E HN 0.275 nan 8.360 nan 0.000 0.262 96 F N 1.622 121.487 119.950 -0.143 0.000 2.420 96 F HA 0.461 4.988 4.527 0.000 0.000 0.342 96 F C -0.164 175.506 175.800 -0.216 0.000 1.113 96 F CA -0.546 57.403 58.000 -0.085 0.000 1.059 96 F CB 0.702 39.707 39.000 0.008 0.000 1.128 96 F HN 0.224 nan 8.300 nan 0.000 0.475 97 L N 5.916 126.782 121.223 -0.595 0.000 2.295 97 L HA 0.401 4.741 4.340 0.000 0.000 0.285 97 L C -0.949 175.660 176.870 -0.434 0.000 1.035 97 L CA -0.691 53.913 54.840 -0.393 0.000 0.806 97 L CB 0.981 42.835 42.059 -0.342 0.000 1.214 97 L HN 0.408 nan 8.230 nan 0.000 0.426 98 F N 0.586 120.469 119.950 -0.113 0.000 2.450 98 F HA 0.583 5.110 4.527 0.000 0.000 0.332 98 F C 0.965 176.769 175.800 0.006 0.000 1.093 98 F CA -0.709 57.260 58.000 -0.052 0.000 1.003 98 F CB 1.917 40.907 39.000 -0.018 0.000 1.151 98 F HN 0.447 nan 8.300 nan 0.000 0.474 99 G N 0.733 109.768 108.800 0.392 0.000 2.491 99 G HA2 0.281 4.241 3.960 0.000 0.000 0.242 99 G HA3 0.281 4.241 3.960 0.000 0.000 0.242 99 G C 0.903 175.970 174.900 0.279 0.000 1.266 99 G CA 0.105 45.355 45.100 0.251 0.000 0.844 99 G HN 0.825 nan 8.290 nan 0.000 0.571 100 T N -0.826 113.827 114.554 0.164 0.000 2.946 100 T HA 0.286 4.636 4.350 0.000 0.000 0.271 100 T C 1.363 176.107 174.700 0.073 0.000 1.104 100 T CA 1.057 63.231 62.100 0.123 0.000 1.114 100 T CB -0.549 68.365 68.868 0.077 0.000 0.867 100 T HN 2.333 nan 8.240 nan 0.000 0.513 101 G N -0.887 107.920 108.800 0.012 0.000 2.629 101 G HA2 0.269 4.229 3.960 0.000 0.000 0.686 101 G HA3 0.269 4.229 3.960 0.000 0.000 0.686 101 G C -0.669 174.159 174.900 -0.120 0.000 1.232 101 G CA -0.586 44.360 45.100 -0.256 0.000 0.803 101 G HN 0.697 nan 8.290 nan 0.000 0.638 102 T N 0.162 114.623 114.554 -0.154 0.000 2.942 102 T HA 0.582 4.932 4.350 0.000 0.000 0.327 102 T C -0.621 174.067 174.700 -0.019 0.000 1.360 102 T CA -0.583 61.493 62.100 -0.039 0.000 1.055 102 T CB 2.003 70.886 68.868 0.024 0.000 1.261 102 T HN 0.845 nan 8.240 nan 0.000 0.485 103 K N 3.152 123.547 120.400 -0.009 0.000 2.530 103 K HA 0.479 4.799 4.320 0.000 0.000 0.230 103 K C -0.612 176.011 176.600 0.038 0.000 1.002 103 K CA -0.662 55.636 56.287 0.018 0.000 1.014 103 K CB 0.464 32.944 32.500 -0.034 0.000 1.286 103 K HN 0.575 nan 8.250 nan 0.000 0.480 104 L N 4.566 125.848 121.223 0.099 0.000 2.536 104 L HA 0.109 4.449 4.340 0.000 0.000 0.282 104 L C -0.300 176.620 176.870 0.083 0.000 1.147 104 L CA 0.292 55.157 54.840 0.042 0.000 0.936 104 L CB 0.473 42.510 42.059 -0.038 0.000 1.279 104 L HN 0.649 nan 8.230 nan 0.000 0.461 105 T N 3.459 118.048 114.554 0.059 0.000 2.907 105 T HA 0.467 4.817 4.350 0.000 0.000 0.284 105 T C -0.439 174.329 174.700 0.112 0.000 1.004 105 T CA -0.514 61.640 62.100 0.089 0.000 1.063 105 T CB 1.235 70.146 68.868 0.072 0.000 0.992 105 T HN 0.258 nan 8.240 nan 0.000 0.483 106 V N 6.876 126.880 119.914 0.151 0.000 2.326 106 V HA 0.341 4.461 4.120 0.000 0.000 0.281 106 V C 0.384 176.599 176.094 0.203 0.000 1.015 106 V CA -0.962 61.420 62.300 0.137 0.000 0.823 106 V CB 0.985 32.871 31.823 0.106 0.000 1.009 106 V HN 0.867 nan 8.190 nan 0.000 0.436 107 L N 4.267 125.594 121.223 0.173 0.000 2.769 107 L HA -0.039 4.301 4.340 0.000 0.000 0.293 107 L C 1.401 178.268 176.870 -0.005 0.000 1.224 107 L CA 0.998 55.907 54.840 0.115 0.000 0.906 107 L CB -0.247 41.828 42.059 0.026 0.000 1.193 107 L HN 0.830 nan 8.230 nan 0.000 0.488 108 G N 3.151 111.798 108.800 -0.255 0.000 3.274 108 G HA2 0.234 4.194 3.960 0.000 0.000 0.250 108 G HA3 0.234 4.194 3.960 0.000 0.000 0.250 108 G C 0.114 174.730 174.900 -0.474 0.000 1.024 108 G CA 0.206 45.145 45.100 -0.268 0.000 0.840 108 G HN 0.727 nan 8.290 nan 0.000 0.522 109 Q N -0.345 119.037 119.800 -0.697 0.000 2.804 109 Q HA 0.378 4.718 4.340 0.000 0.000 0.302 109 Q C -3.211 172.584 176.000 -0.341 0.000 0.885 109 Q CA -1.481 54.028 55.803 -0.489 0.000 0.759 109 Q CB 0.968 29.388 28.738 -0.530 0.000 1.465 109 Q HN -0.002 nan 8.270 nan 0.000 0.432 110 P HA 0.134 nan 4.420 nan 0.000 0.271 110 P C -0.850 176.434 177.300 -0.027 0.000 1.218 110 P CA -0.033 63.019 63.100 -0.080 0.000 0.780 110 P CB 0.978 32.650 31.700 -0.047 0.000 0.901 111 K N 0.811 121.241 120.400 0.050 0.000 2.234 111 K HA 0.480 4.800 4.320 0.000 0.000 0.251 111 K C 0.172 176.858 176.600 0.143 0.000 1.011 111 K CA -0.077 56.301 56.287 0.153 0.000 0.889 111 K CB 0.227 32.825 32.500 0.162 0.000 1.011 111 K HN 0.665 nan 8.250 nan 0.000 0.505 112 A N 0.221 123.165 122.820 0.206 0.000 2.594 112 A HA 0.650 4.970 4.320 0.000 0.000 0.295 112 A C -1.512 176.158 177.584 0.143 0.000 1.071 112 A CA -0.734 51.394 52.037 0.150 0.000 0.685 112 A CB 1.574 20.661 19.000 0.146 0.000 1.285 112 A HN 0.658 nan 8.150 nan 0.000 0.405 113 A N 2.043 124.890 122.820 0.045 0.000 2.293 113 A HA 0.857 5.177 4.320 0.000 0.000 0.302 113 A C -2.481 174.980 177.584 -0.206 0.000 1.119 113 A CA -1.707 50.285 52.037 -0.076 0.000 0.823 113 A CB 0.111 19.086 19.000 -0.042 0.000 1.097 113 A HN 0.597 nan 8.150 nan 0.000 0.491 114 P HA 0.221 nan 4.420 nan 0.000 0.275 114 P C -0.730 176.384 177.300 -0.311 0.000 1.227 114 P CA -0.088 62.632 63.100 -0.633 0.000 0.781 114 P CB 1.154 32.231 31.700 -1.038 0.000 0.906 115 S N 1.598 117.174 115.700 -0.207 0.000 2.520 115 S HA 0.306 4.776 4.470 0.000 0.000 0.324 115 S C 0.154 174.677 174.600 -0.128 0.000 1.069 115 S CA -0.675 57.448 58.200 -0.129 0.000 1.121 115 S CB 0.450 63.609 63.200 -0.067 0.000 0.971 115 S HN 0.246 nan 8.310 nan 0.000 0.463 116 V N 2.683 122.510 119.914 -0.145 0.000 2.530 116 V HA 0.469 4.589 4.120 0.000 0.000 0.282 116 V C 0.310 176.321 176.094 -0.138 0.000 1.048 116 V CA -0.482 61.731 62.300 -0.144 0.000 0.997 116 V CB 0.638 32.361 31.823 -0.167 0.000 0.987 116 V HN 0.819 nan 8.190 nan 0.000 0.477 117 T N 5.630 120.097 114.554 -0.146 0.000 3.317 117 T HA 0.280 4.630 4.350 0.000 0.000 0.361 117 T C -0.401 174.138 174.700 -0.268 0.000 1.499 117 T CA -0.314 61.654 62.100 -0.220 0.000 1.529 117 T CB 0.514 69.240 68.868 -0.237 0.000 0.997 117 T HN 0.547 nan 8.240 nan 0.000 0.624 118 L N 3.526 124.633 121.223 -0.192 0.000 2.600 118 L HA 0.403 4.743 4.340 0.000 0.000 0.278 118 L C -0.740 176.069 176.870 -0.102 0.000 1.139 118 L CA -0.342 54.438 54.840 -0.100 0.000 0.933 118 L CB -1.000 41.032 42.059 -0.045 0.000 1.266 118 L HN 0.316 nan 8.230 nan 0.000 0.471 119 F N 7.012 126.963 119.950 0.001 0.000 2.429 119 F HA 0.483 5.010 4.527 0.000 0.000 0.348 119 F C -1.748 174.035 175.800 -0.027 0.000 1.109 119 F CA -1.644 56.346 58.000 -0.016 0.000 1.232 119 F CB 0.363 39.334 39.000 -0.048 0.000 1.157 119 F HN 0.493 nan 8.300 nan 0.000 0.564 120 P HA 0.344 nan 4.420 nan 0.000 0.292 120 P C -2.643 174.604 177.300 -0.088 0.000 1.300 120 P CA -1.797 61.335 63.100 0.054 0.000 0.900 120 P CB 0.699 32.504 31.700 0.174 0.000 1.139 121 P HA -0.035 nan 4.420 nan 0.000 0.263 121 P C -0.033 177.159 177.300 -0.180 0.000 1.168 121 P CA 0.564 63.447 63.100 -0.360 0.000 0.759 121 P CB 0.016 31.317 31.700 -0.666 0.000 0.782 122 S N 1.312 116.922 115.700 -0.150 0.000 2.603 122 S HA 0.186 4.656 4.470 0.000 0.000 0.268 122 S C 1.314 175.871 174.600 -0.073 0.000 1.317 122 S CA -0.407 57.736 58.200 -0.096 0.000 1.012 122 S CB 0.851 63.983 63.200 -0.114 0.000 0.926 122 S HN 0.342 nan 8.310 nan 0.000 0.539 123 S N 1.438 117.117 115.700 -0.035 0.000 2.414 123 S HA -0.200 4.270 4.470 0.000 0.000 0.225 123 S C 1.833 176.416 174.600 -0.029 0.000 1.041 123 S CA 1.758 59.949 58.200 -0.017 0.000 1.114 123 S CB -0.838 62.361 63.200 -0.002 0.000 1.064 123 S HN 0.859 nan 8.310 nan 0.000 0.420 124 E N 0.648 120.828 120.200 -0.032 0.000 2.082 124 E HA -0.300 4.050 4.350 0.000 0.000 0.215 124 E C 2.239 178.814 176.600 -0.041 0.000 1.048 124 E CA 1.541 57.922 56.400 -0.033 0.000 0.869 124 E CB -0.385 29.294 29.700 -0.034 0.000 0.773 124 E HN 0.551 nan 8.360 nan 0.000 0.466 125 E N 0.439 120.603 120.200 -0.060 0.000 2.169 125 E HA -0.265 4.085 4.350 0.000 0.000 0.202 125 E C 2.197 178.757 176.600 -0.067 0.000 1.016 125 E CA 1.079 57.438 56.400 -0.069 0.000 0.817 125 E CB -0.088 29.554 29.700 -0.097 0.000 0.736 125 E HN 0.084 nan 8.360 nan 0.000 0.462 126 L N 1.168 122.349 121.223 -0.070 0.000 2.017 126 L HA -0.232 4.108 4.340 0.000 0.000 0.208 126 L C 2.427 179.284 176.870 -0.021 0.000 1.073 126 L CA 1.700 56.509 54.840 -0.051 0.000 0.745 126 L CB -0.567 41.473 42.059 -0.031 0.000 0.894 126 L HN 0.117 nan 8.230 nan 0.000 0.432 127 Q N 0.144 119.934 119.800 -0.016 0.000 2.029 127 Q HA -0.158 4.182 4.340 0.000 0.000 0.209 127 Q C 1.685 177.679 176.000 -0.010 0.000 0.999 127 Q CA 1.785 57.583 55.803 -0.007 0.000 0.857 127 Q CB -1.001 27.732 28.738 -0.008 0.000 0.926 127 Q HN 0.599 nan 8.270 nan 0.000 0.415 128 A N 2.160 124.968 122.820 -0.019 0.000 2.711 128 A HA 0.006 4.326 4.320 0.000 0.000 0.242 128 A C 0.227 177.799 177.584 -0.020 0.000 1.607 128 A CA 0.397 52.423 52.037 -0.019 0.000 1.370 128 A CB -1.569 17.417 19.000 -0.023 0.000 0.934 128 A HN 0.527 nan 8.150 nan 0.000 0.628 129 N N 0.356 119.047 118.700 -0.014 0.000 2.691 129 N HA -0.204 4.536 4.740 0.000 0.000 0.277 129 N C -0.548 174.949 175.510 -0.022 0.000 1.029 129 N CA 1.603 54.647 53.050 -0.010 0.000 0.798 129 N CB -0.829 37.656 38.487 -0.003 0.000 0.922 129 N HN 0.685 nan 8.380 nan 0.000 0.562 130 K N -0.375 120.001 120.400 -0.041 0.000 2.579 130 K HA 0.766 5.086 4.320 0.000 0.000 0.284 130 K C -1.647 174.886 176.600 -0.112 0.000 0.990 130 K CA -0.470 55.779 56.287 -0.062 0.000 0.880 130 K CB 1.844 34.308 32.500 -0.060 0.000 1.488 130 K HN 0.213 nan 8.250 nan 0.000 0.425 131 A N 1.134 123.867 122.820 -0.146 0.000 2.414 131 A HA 0.595 4.915 4.320 0.000 0.000 0.286 131 A C -1.219 176.204 177.584 -0.268 0.000 1.073 131 A CA -0.528 51.350 52.037 -0.265 0.000 0.727 131 A CB 1.268 20.102 19.000 -0.277 0.000 1.215 131 A HN 0.452 nan 8.150 nan 0.000 0.430 132 T N 2.974 117.349 114.554 -0.298 0.000 2.881 132 T HA 0.549 4.899 4.350 0.000 0.000 0.291 132 T C -0.743 173.775 174.700 -0.303 0.000 0.990 132 T CA -0.269 61.683 62.100 -0.245 0.000 0.976 132 T CB 0.814 69.607 68.868 -0.125 0.000 0.970 132 T HN 0.397 nan 8.240 nan 0.000 0.438 133 L N 3.133 124.161 121.223 -0.324 0.000 2.282 133 L HA 0.611 4.952 4.340 0.000 0.000 0.288 133 L C -0.221 176.552 176.870 -0.161 0.000 1.033 133 L CA -0.705 53.998 54.840 -0.227 0.000 0.807 133 L CB 1.441 43.403 42.059 -0.161 0.000 1.209 133 L HN 0.402 nan 8.230 nan 0.000 0.423 134 V N 2.130 122.008 119.914 -0.060 0.000 2.370 134 V HA 0.339 4.459 4.120 0.000 0.000 0.283 134 V C -0.332 175.830 176.094 0.114 0.000 1.023 134 V CA -0.570 61.661 62.300 -0.115 0.000 0.857 134 V CB 1.540 33.292 31.823 -0.118 0.000 0.985 134 V HN 0.890 nan 8.190 nan 0.000 0.443 135 c N 7.413 126.093 118.600 0.133 0.000 2.322 135 c HA 0.760 5.330 4.570 0.000 0.000 0.324 135 c C -0.387 173.726 174.090 0.038 0.000 1.284 135 c CA -0.506 55.864 56.329 0.069 0.000 1.606 135 c CB -0.293 42.192 42.510 -0.041 0.000 2.251 135 c HN 0.881 nan 8.230 nan 0.000 0.502 136 L N 7.372 128.599 121.223 0.007 0.000 2.346 136 L HA 0.664 5.004 4.340 0.000 0.000 0.276 136 L C -0.367 176.496 176.870 -0.012 0.000 1.006 136 L CA -0.578 54.284 54.840 0.036 0.000 0.817 136 L CB 1.693 43.797 42.059 0.076 0.000 1.272 136 L HN 0.550 nan 8.230 nan 0.000 0.421 137 I N 0.453 121.036 120.570 0.022 0.000 2.466 137 I HA 0.481 4.651 4.170 0.000 0.000 0.279 137 I C -0.442 175.739 176.117 0.105 0.000 1.033 137 I CA -0.113 61.159 61.300 -0.046 0.000 1.123 137 I CB 1.022 38.939 38.000 -0.138 0.000 1.237 137 I HN 0.476 nan 8.210 nan 0.000 0.460 138 S N 4.187 119.941 115.700 0.090 0.000 2.715 138 S HA 0.514 4.984 4.470 0.000 0.000 0.307 138 S C -0.509 174.272 174.600 0.301 0.000 1.119 138 S CA -0.172 58.180 58.200 0.254 0.000 0.937 138 S CB 1.352 64.644 63.200 0.154 0.000 1.150 138 S HN 0.729 nan 8.310 nan 0.000 0.521 139 D N 1.058 121.656 120.400 0.328 0.000 3.437 139 D HA -0.150 4.490 4.640 0.000 0.000 0.243 139 D C -1.148 175.384 176.300 0.386 0.000 1.104 139 D CA 1.626 55.775 54.000 0.249 0.000 1.009 139 D CB -1.288 39.589 40.800 0.127 0.000 0.937 139 D HN 0.530 nan 8.370 nan 0.000 0.417 140 F N -1.155 118.802 119.950 0.011 0.000 2.652 140 F HA 0.300 4.827 4.527 0.000 0.000 0.320 140 F C -0.220 175.657 175.800 0.128 0.000 1.115 140 F CA -1.185 56.836 58.000 0.035 0.000 1.053 140 F CB 0.592 39.510 39.000 -0.136 0.000 1.297 140 F HN -0.060 nan 8.300 nan 0.000 0.471 141 Y N 2.521 122.865 120.300 0.074 0.000 2.314 141 Y HA 0.308 4.858 4.550 0.000 0.000 0.294 141 Y C -1.513 174.509 175.900 0.203 0.000 1.119 141 Y CA 0.340 58.420 58.100 -0.033 0.000 1.179 141 Y CB -0.149 38.303 38.460 -0.012 0.000 1.025 141 Y HN 0.327 nan 8.280 nan 0.000 0.541 142 P HA 0.103 nan 4.420 nan 0.000 0.226 142 P C -0.313 177.263 177.300 0.460 0.000 1.783 142 P CA 0.211 63.516 63.100 0.341 0.000 0.980 142 P CB -0.091 31.791 31.700 0.303 0.000 1.967 143 G N 1.839 110.792 108.800 0.256 0.000 2.577 143 G HA2 0.255 4.215 3.960 0.000 0.000 0.290 143 G HA3 0.255 4.215 3.960 0.000 0.000 0.290 143 G C 0.350 175.250 174.900 -0.000 0.000 0.703 143 G CA 0.088 45.134 45.100 -0.091 0.000 2.032 143 G HN 0.446 nan 8.290 nan 0.000 0.508 144 A N 2.129 125.156 122.820 0.344 0.000 3.208 144 A HA 0.478 4.798 4.320 0.000 0.000 0.252 144 A C -0.069 177.663 177.584 0.247 0.000 1.225 144 A CA -0.053 52.085 52.037 0.169 0.000 0.980 144 A CB 0.002 19.017 19.000 0.025 0.000 1.414 144 A HN 1.558 nan 8.150 nan 0.000 0.721 145 V N -1.311 118.816 119.914 0.355 0.000 2.973 145 V HA 0.971 5.091 4.120 0.000 0.000 0.314 145 V C -0.143 176.022 176.094 0.118 0.000 1.066 145 V CA -0.334 62.111 62.300 0.242 0.000 1.021 145 V CB 1.510 33.417 31.823 0.139 0.000 1.076 145 V HN 0.570 nan 8.190 nan 0.000 0.462 146 T N 2.193 116.787 114.554 0.065 0.000 2.840 146 T HA 0.628 4.978 4.350 0.000 0.000 0.287 146 T C -0.554 174.157 174.700 0.018 0.000 0.991 146 T CA -0.416 61.712 62.100 0.046 0.000 0.964 146 T CB 1.317 70.206 68.868 0.033 0.000 0.954 146 T HN 0.707 nan 8.240 nan 0.000 0.438 147 V N 2.473 122.406 119.914 0.032 0.000 2.435 147 V HA 0.859 4.979 4.120 0.000 0.000 0.290 147 V C 0.064 176.168 176.094 0.017 0.000 1.030 147 V CA -0.634 61.658 62.300 -0.015 0.000 0.881 147 V CB 1.201 33.038 31.823 0.024 0.000 0.983 147 V HN 1.149 nan 8.190 nan 0.000 0.445 148 A N 4.400 127.167 122.820 -0.089 0.000 2.449 148 A HA 0.881 5.201 4.320 0.000 0.000 0.302 148 A C -1.790 175.734 177.584 -0.101 0.000 1.048 148 A CA -0.588 51.459 52.037 0.018 0.000 0.708 148 A CB 1.190 20.206 19.000 0.027 0.000 1.274 148 A HN 0.741 nan 8.150 nan 0.000 0.410 149 W N 0.830 122.156 121.300 0.043 0.000 2.639 149 W HA 0.717 5.377 4.660 -0.000 0.000 0.347 149 W C -0.276 176.264 176.519 0.035 0.000 1.067 149 W CA -0.404 56.975 57.345 0.057 0.000 1.218 149 W CB 1.820 31.335 29.460 0.092 0.000 1.393 149 W HN 0.562 nan 8.180 nan 0.000 0.557 150 K N 1.679 122.237 120.400 0.264 0.000 2.535 150 K HA 0.723 5.043 4.320 0.000 0.000 0.250 150 K C -0.969 175.634 176.600 0.006 0.000 0.948 150 K CA -0.866 55.480 56.287 0.097 0.000 0.796 150 K CB 2.118 34.638 32.500 0.034 0.000 1.216 150 K HN 0.428 nan 8.250 nan 0.000 0.432 151 A N 3.518 126.238 122.820 -0.168 0.000 2.249 151 A HA 0.523 4.843 4.320 0.000 0.000 0.314 151 A C -0.157 177.194 177.584 -0.388 0.000 1.290 151 A CA -0.072 51.641 52.037 -0.540 0.000 0.893 151 A CB 0.023 18.566 19.000 -0.761 0.000 1.165 151 A HN 0.865 nan 8.150 nan 0.000 0.530 152 D N 1.045 121.258 120.400 -0.312 0.000 3.497 152 D HA -0.170 4.470 4.640 0.000 0.000 0.178 152 D C 0.449 176.688 176.300 -0.101 0.000 1.185 152 D CA 1.617 55.519 54.000 -0.162 0.000 1.091 152 D CB -0.902 39.819 40.800 -0.130 0.000 0.574 152 D HN 0.518 nan 8.370 nan 0.000 0.650 153 S N 0.243 115.900 115.700 -0.071 0.000 2.699 153 S HA 0.420 4.890 4.470 0.000 0.000 0.251 153 S C -0.370 174.203 174.600 -0.046 0.000 1.179 153 S CA 0.028 58.200 58.200 -0.047 0.000 1.200 153 S CB 0.113 63.294 63.200 -0.031 0.000 0.848 153 S HN 0.331 nan 8.310 nan 0.000 0.472 154 S N 2.446 118.109 115.700 -0.062 0.000 2.550 154 S HA 0.566 5.037 4.470 0.000 0.000 0.270 154 S C -2.976 171.599 174.600 -0.041 0.000 1.145 154 S CA -1.014 57.157 58.200 -0.048 0.000 0.852 154 S CB 2.463 65.627 63.200 -0.059 0.000 1.119 154 S HN 0.145 nan 8.310 nan 0.000 0.465 155 P HA 0.747 nan 4.420 nan 0.000 0.293 155 P C -1.361 175.959 177.300 0.033 0.000 1.291 155 P CA -0.622 62.495 63.100 0.027 0.000 0.867 155 P CB 1.817 33.537 31.700 0.033 0.000 1.074 156 V N 2.526 122.486 119.914 0.076 0.000 3.264 156 V HA 0.287 4.407 4.120 0.000 0.000 0.294 156 V C 0.262 176.422 176.094 0.110 0.000 1.429 156 V CA -0.447 61.893 62.300 0.067 0.000 1.053 156 V CB 2.675 34.511 31.823 0.021 0.000 1.128 156 V HN 0.571 nan 8.190 nan 0.000 0.452 157 K N 1.607 122.051 120.400 0.073 0.000 2.556 157 K HA 0.395 4.715 4.320 0.000 0.000 0.201 157 K C 0.819 177.424 176.600 0.009 0.000 1.423 157 K CA 0.533 56.852 56.287 0.054 0.000 1.010 157 K CB 0.760 33.307 32.500 0.078 0.000 1.409 157 K HN 0.925 nan 8.250 nan 0.000 0.538 158 A N 2.013 124.846 122.820 0.022 0.000 1.667 158 A HA -0.010 4.310 4.320 0.000 0.000 0.268 158 A C 0.932 178.513 177.584 -0.004 0.000 1.143 158 A CA 1.437 53.482 52.037 0.015 0.000 1.024 158 A CB -1.825 17.191 19.000 0.026 0.000 1.011 158 A HN 0.697 nan 8.150 nan 0.000 0.293 159 G N -0.814 107.973 108.800 -0.022 0.000 2.155 159 G HA2 0.106 4.066 3.960 0.000 0.000 0.135 159 G HA3 0.106 4.066 3.960 0.000 0.000 0.135 159 G C -0.160 174.681 174.900 -0.098 0.000 1.023 159 G CA -0.189 44.883 45.100 -0.047 0.000 0.688 159 G HN 1.388 nan 8.290 nan 0.000 0.499 160 V N 0.575 120.436 119.914 -0.089 0.000 2.547 160 V HA 0.828 4.948 4.120 0.000 0.000 0.299 160 V C -0.376 175.704 176.094 -0.024 0.000 1.040 160 V CA -0.639 61.577 62.300 -0.140 0.000 0.913 160 V CB 1.911 33.656 31.823 -0.129 0.000 0.992 160 V HN 0.296 nan 8.190 nan 0.000 0.449 161 E N 1.692 121.906 120.200 0.023 0.000 2.308 161 E HA 0.570 4.920 4.350 0.000 0.000 0.275 161 E C -1.147 175.569 176.600 0.193 0.000 0.890 161 E CA -0.439 56.012 56.400 0.085 0.000 0.754 161 E CB 2.510 32.225 29.700 0.026 0.000 1.207 161 E HN 0.629 nan 8.360 nan 0.000 0.426 162 T N 1.056 115.710 114.554 0.167 0.000 2.893 162 T HA 0.487 4.837 4.350 0.000 0.000 0.293 162 T C -0.095 174.684 174.700 0.132 0.000 1.027 162 T CA -0.646 61.574 62.100 0.201 0.000 0.988 162 T CB 1.685 70.676 68.868 0.204 0.000 1.043 162 T HN 0.564 nan 8.240 nan 0.000 0.461 163 T N -0.295 114.344 114.554 0.141 0.000 2.912 163 T HA 0.578 4.928 4.350 0.000 0.000 0.280 163 T C 0.026 174.777 174.700 0.085 0.000 0.989 163 T CA -0.587 61.569 62.100 0.093 0.000 0.995 163 T CB 1.079 70.005 68.868 0.097 0.000 1.077 163 T HN 0.377 nan 8.240 nan 0.000 0.531 164 T N 3.623 118.207 114.554 0.050 0.000 2.771 164 T HA 0.454 4.805 4.350 0.000 0.000 0.291 164 T C -2.310 172.394 174.700 0.007 0.000 0.954 164 T CA -0.659 61.454 62.100 0.022 0.000 1.045 164 T CB 0.658 69.523 68.868 -0.005 0.000 0.917 164 T HN 0.546 nan 8.240 nan 0.000 0.484 165 P HA 0.062 nan 4.420 nan 0.000 0.266 165 P C -0.724 176.496 177.300 -0.133 0.000 1.180 165 P CA 0.049 63.120 63.100 -0.049 0.000 0.765 165 P CB 0.369 31.973 31.700 -0.161 0.000 0.806 166 S N 0.953 116.639 115.700 -0.023 0.000 2.564 166 S HA 0.471 4.941 4.470 0.000 0.000 0.274 166 S C -0.721 174.035 174.600 0.259 0.000 1.124 166 S CA -1.101 57.129 58.200 0.051 0.000 0.869 166 S CB 1.478 64.710 63.200 0.054 0.000 1.105 166 S HN 0.077 nan 8.310 nan 0.000 0.472 167 K N 2.243 122.827 120.400 0.306 0.000 2.401 167 K HA 0.161 4.481 4.320 0.000 0.000 0.278 167 K C 0.450 177.092 176.600 0.070 0.000 1.018 167 K CA 0.211 56.615 56.287 0.194 0.000 0.981 167 K CB 0.643 33.217 32.500 0.124 0.000 0.933 167 K HN 0.918 nan 8.250 nan 0.000 0.477 168 Q N 0.500 120.301 119.800 0.001 0.000 2.486 168 Q HA 0.372 4.712 4.340 0.000 0.000 0.274 168 Q C 0.770 176.767 176.000 -0.004 0.000 1.076 168 Q CA -0.827 54.986 55.803 0.015 0.000 0.872 168 Q CB 0.827 29.584 28.738 0.031 0.000 1.383 168 Q HN 0.313 nan 8.270 nan 0.000 0.478 169 S N 1.658 117.364 115.700 0.010 0.000 2.404 169 S HA -0.224 4.246 4.470 0.000 0.000 0.230 169 S C 1.148 175.745 174.600 -0.004 0.000 1.046 169 S CA 2.034 60.237 58.200 0.006 0.000 1.135 169 S CB -0.768 62.440 63.200 0.013 0.000 1.056 169 S HN 0.878 nan 8.310 nan 0.000 0.426 170 N N 1.799 120.496 118.700 -0.004 0.000 2.926 170 N HA -0.022 4.718 4.740 0.000 0.000 0.284 170 N C -0.248 175.246 175.510 -0.026 0.000 1.303 170 N CA 0.317 53.362 53.050 -0.009 0.000 1.062 170 N CB -1.210 37.277 38.487 0.001 0.000 1.389 170 N HN 0.249 nan 8.380 nan 0.000 0.538 171 N N -0.544 118.132 118.700 -0.039 0.000 2.686 171 N HA -0.239 4.501 4.740 0.000 0.000 0.249 171 N C -1.006 174.425 175.510 -0.131 0.000 1.082 171 N CA 1.084 54.096 53.050 -0.063 0.000 0.725 171 N CB -0.661 37.820 38.487 -0.010 0.000 1.009 171 N HN 0.630 nan 8.380 nan 0.000 0.545 172 K N -1.077 119.209 120.400 -0.190 0.000 2.352 172 K HA 0.496 4.816 4.320 0.000 0.000 0.240 172 K C -0.588 175.750 176.600 -0.437 0.000 1.017 172 K CA -0.637 55.469 56.287 -0.301 0.000 0.851 172 K CB 1.142 33.598 32.500 -0.073 0.000 1.261 172 K HN 0.065 nan 8.250 nan 0.000 0.451 173 Y N -0.056 119.996 120.300 -0.413 0.000 2.432 173 Y HA 0.673 5.223 4.550 0.000 0.000 0.322 173 Y C -0.152 175.525 175.900 -0.370 0.000 1.246 173 Y CA -0.939 56.827 58.100 -0.558 0.000 1.268 173 Y CB 1.994 39.894 38.460 -0.932 0.000 1.276 173 Y HN 0.517 nan 8.280 nan 0.000 0.499 174 A N 0.803 123.702 122.820 0.131 0.000 2.512 174 A HA 0.696 5.016 4.320 0.000 0.000 0.290 174 A C -1.346 176.401 177.584 0.272 0.000 1.041 174 A CA -0.118 52.139 52.037 0.366 0.000 0.911 174 A CB 0.061 19.212 19.000 0.252 0.000 1.407 174 A HN 0.877 nan 8.150 nan 0.000 0.398 175 A N 1.361 124.373 122.820 0.320 0.000 2.468 175 A HA 1.043 5.363 4.320 0.000 0.000 0.270 175 A C 0.247 177.959 177.584 0.214 0.000 1.217 175 A CA -0.017 52.155 52.037 0.225 0.000 0.908 175 A CB 1.117 20.244 19.000 0.211 0.000 1.423 175 A HN 2.339 nan 8.150 nan 0.000 0.459 176 S N -1.322 114.516 115.700 0.229 0.000 2.570 176 S HA 0.718 5.188 4.470 0.000 0.000 0.270 176 S C -0.708 174.112 174.600 0.367 0.000 1.149 176 S CA -0.210 58.155 58.200 0.275 0.000 0.837 176 S CB 1.249 64.654 63.200 0.342 0.000 1.124 176 S HN 1.505 nan 8.310 nan 0.000 0.465 177 S N 0.114 116.047 115.700 0.389 0.000 2.568 177 S HA 0.797 5.267 4.470 0.000 0.000 0.293 177 S C -1.868 173.032 174.600 0.500 0.000 1.089 177 S CA -0.555 57.973 58.200 0.547 0.000 0.945 177 S CB 0.837 64.441 63.200 0.673 0.000 1.077 177 S HN 0.654 nan 8.310 nan 0.000 0.485 178 Y N 1.791 122.168 120.300 0.128 0.000 2.499 178 Y HA 0.712 5.262 4.550 0.000 0.000 0.347 178 Y C -0.680 174.967 175.900 -0.422 0.000 0.987 178 Y CA -1.128 56.915 58.100 -0.094 0.000 1.044 178 Y CB 2.010 40.432 38.460 -0.063 0.000 1.245 178 Y HN 0.517 nan 8.280 nan 0.000 0.461 179 L N 2.499 123.433 121.223 -0.481 0.000 2.471 179 L HA 0.516 4.856 4.340 0.000 0.000 0.263 179 L C -1.105 175.551 176.870 -0.356 0.000 0.985 179 L CA -0.240 54.221 54.840 -0.632 0.000 0.868 179 L CB 1.311 42.628 42.059 -1.236 0.000 1.203 179 L HN 0.483 nan 8.230 nan 0.000 0.429 180 S N 5.071 120.643 115.700 -0.213 0.000 2.554 180 S HA 0.856 5.326 4.470 0.000 0.000 0.278 180 S C -0.447 174.080 174.600 -0.121 0.000 1.242 180 S CA -0.344 57.767 58.200 -0.149 0.000 1.051 180 S CB 0.912 64.060 63.200 -0.086 0.000 0.986 180 S HN 0.563 nan 8.310 nan 0.000 0.502 181 L N 1.413 122.569 121.223 -0.112 0.000 2.479 181 L HA 0.494 4.834 4.340 0.000 0.000 0.255 181 L C -0.107 176.753 176.870 -0.017 0.000 1.026 181 L CA -1.056 53.761 54.840 -0.040 0.000 0.842 181 L CB 2.380 44.419 42.059 -0.033 0.000 1.444 181 L HN 0.581 nan 8.230 nan 0.000 0.409 182 T N -2.202 112.375 114.554 0.040 0.000 2.907 182 T HA 0.184 4.534 4.350 0.000 0.000 0.298 182 T C -2.148 172.595 174.700 0.071 0.000 1.017 182 T CA -1.555 60.569 62.100 0.041 0.000 1.118 182 T CB 1.053 69.954 68.868 0.056 0.000 0.948 182 T HN 0.335 nan 8.240 nan 0.000 0.531 183 P HA -0.144 nan 4.420 nan 0.000 0.218 183 P C 1.073 178.482 177.300 0.181 0.000 1.146 183 P CA 1.062 64.220 63.100 0.096 0.000 0.820 183 P CB 0.108 31.843 31.700 0.059 0.000 0.778 184 E N -0.714 119.562 120.200 0.126 0.000 2.046 184 E HA -0.151 4.199 4.350 0.000 0.000 0.190 184 E C 2.153 178.838 176.600 0.141 0.000 0.982 184 E CA 0.937 57.403 56.400 0.109 0.000 0.800 184 E CB -0.879 28.859 29.700 0.063 0.000 0.756 184 E HN 0.322 nan 8.360 nan 0.000 0.449 185 Q N -0.160 119.745 119.800 0.176 0.000 2.133 185 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 185 Q C 1.908 178.162 176.000 0.423 0.000 0.991 185 Q CA 1.558 57.522 55.803 0.268 0.000 0.867 185 Q CB -0.388 28.518 28.738 0.281 0.000 0.911 185 Q HN 0.530 nan 8.270 nan 0.000 0.417 186 W N 1.780 123.157 121.300 0.128 0.000 2.335 186 W HA -0.239 4.421 4.660 0.000 0.000 0.311 186 W C 1.784 178.403 176.519 0.167 0.000 1.213 186 W CA 1.267 58.668 57.345 0.094 0.000 1.274 186 W CB -0.094 29.333 29.460 -0.055 0.000 1.148 186 W HN 0.082 nan 8.180 nan 0.000 0.498 187 K N 0.663 121.121 120.400 0.098 0.000 1.970 187 K HA -0.274 4.047 4.320 0.000 0.000 0.225 187 K C 2.460 178.993 176.600 -0.111 0.000 1.045 187 K CA 3.077 59.312 56.287 -0.086 0.000 1.002 187 K CB -0.717 31.790 32.500 0.010 0.000 0.743 187 K HN 0.184 nan 8.250 nan 0.000 0.445 188 S N 0.826 116.472 115.700 -0.090 0.000 2.414 188 S HA -0.230 4.240 4.470 0.000 0.000 0.238 188 S C 0.807 175.307 174.600 -0.166 0.000 1.055 188 S CA 1.204 59.303 58.200 -0.169 0.000 1.174 188 S CB -1.364 61.669 63.200 -0.280 0.000 1.087 188 S HN 0.338 nan 8.310 nan 0.000 0.428 189 H N 2.735 121.809 119.070 0.007 0.000 3.070 189 H HA 0.171 4.727 4.556 -0.000 0.000 0.313 189 H C 1.410 176.680 175.328 -0.096 0.000 0.997 189 H CA 0.346 56.361 56.048 -0.056 0.000 1.438 189 H CB 0.621 30.317 29.762 -0.110 0.000 1.455 189 H HN 0.310 nan 8.280 nan 0.000 0.575 190 K N 2.790 123.194 120.400 0.007 0.000 1.965 190 K HA -0.084 4.236 4.320 0.000 0.000 0.214 190 K C 0.308 176.880 176.600 -0.046 0.000 1.042 190 K CA 1.032 57.290 56.287 -0.048 0.000 0.950 190 K CB -0.046 32.431 32.500 -0.039 0.000 0.733 190 K HN 0.605 nan 8.250 nan 0.000 0.441 191 S N 0.224 115.895 115.700 -0.047 0.000 2.433 191 S HA 0.403 4.874 4.470 0.000 0.000 0.310 191 S C -0.814 173.774 174.600 -0.020 0.000 1.097 191 S CA -0.862 57.337 58.200 -0.002 0.000 1.103 191 S CB 0.625 63.823 63.200 -0.003 0.000 0.992 191 S HN 0.169 nan 8.310 nan 0.000 0.469 192 Y N 1.696 122.061 120.300 0.109 0.000 2.330 192 Y HA 0.562 5.112 4.550 0.000 0.000 0.336 192 Y C 0.457 176.470 175.900 0.189 0.000 1.036 192 Y CA -0.213 58.008 58.100 0.202 0.000 1.125 192 Y CB 2.120 40.801 38.460 0.368 0.000 1.194 192 Y HN 0.768 nan 8.280 nan 0.000 0.469 193 S N 2.170 118.053 115.700 0.305 0.000 2.521 193 S HA 0.435 4.905 4.470 0.000 0.000 0.295 193 S C -1.113 173.508 174.600 0.035 0.000 1.098 193 S CA -0.779 57.508 58.200 0.145 0.000 0.999 193 S CB 1.433 64.660 63.200 0.044 0.000 1.034 193 S HN 0.781 nan 8.310 nan 0.000 0.483 194 c N 2.766 121.234 118.600 -0.219 0.000 2.365 194 c HA 0.778 5.348 4.570 0.000 0.000 0.349 194 c C -0.482 173.319 174.090 -0.480 0.000 1.191 194 c CA -0.073 55.798 56.329 -0.763 0.000 2.114 194 c CB 0.797 42.786 42.510 -0.868 0.000 2.367 194 c HN 0.957 nan 8.230 nan 0.000 0.530 195 Q N 2.786 122.265 119.800 -0.535 0.000 2.289 195 Q HA 0.639 4.980 4.340 0.000 0.000 0.270 195 Q C -1.577 174.274 176.000 -0.247 0.000 1.038 195 Q CA -0.529 55.097 55.803 -0.295 0.000 0.812 195 Q CB 2.093 30.718 28.738 -0.189 0.000 1.300 195 Q HN 0.890 nan 8.270 nan 0.000 0.427 196 V N 0.525 120.330 119.914 -0.182 0.000 2.443 196 V HA 0.649 4.769 4.120 0.000 0.000 0.293 196 V C -0.655 175.391 176.094 -0.080 0.000 1.021 196 V CA -0.418 61.798 62.300 -0.140 0.000 0.848 196 V CB 1.458 33.170 31.823 -0.186 0.000 0.998 196 V HN 0.717 nan 8.190 nan 0.000 0.424 197 T N 5.653 120.186 114.554 -0.034 0.000 2.749 197 T HA 0.482 4.832 4.350 0.000 0.000 0.287 197 T C -0.550 174.188 174.700 0.063 0.000 0.970 197 T CA 0.044 62.145 62.100 0.001 0.000 0.980 197 T CB 0.041 68.905 68.868 -0.006 0.000 0.924 197 T HN 0.911 nan 8.240 nan 0.000 0.456 198 H N 3.587 122.627 119.070 -0.050 0.000 3.177 198 H HA 0.166 4.722 4.556 0.000 0.000 0.314 198 H C -0.500 174.830 175.328 0.004 0.000 1.059 198 H CA -0.333 55.701 56.048 -0.024 0.000 1.515 198 H CB 0.393 30.107 29.762 -0.080 0.000 1.672 198 H HN 0.685 nan 8.280 nan 0.000 0.514 199 E N 3.323 123.428 120.200 -0.158 0.000 2.919 199 E HA -0.153 4.197 4.350 0.000 0.000 0.299 199 E C 0.978 177.566 176.600 -0.021 0.000 0.951 199 E CA 1.026 57.372 56.400 -0.091 0.000 0.952 199 E CB -1.841 27.847 29.700 -0.020 0.000 1.465 199 E HN 1.113 nan 8.360 nan 0.000 0.407 200 G N -0.980 107.809 108.800 -0.019 0.000 2.225 200 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 200 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 200 G C 0.364 175.265 174.900 0.002 0.000 0.988 200 G CA 0.491 45.586 45.100 -0.007 0.000 0.625 200 G HN 0.470 nan 8.290 nan 0.000 0.527 201 S N 0.341 116.050 115.700 0.015 0.000 2.541 201 S HA 0.674 5.144 4.470 0.000 0.000 0.283 201 S C -0.044 174.558 174.600 0.004 0.000 1.196 201 S CA 0.055 58.262 58.200 0.011 0.000 1.062 201 S CB 1.904 65.118 63.200 0.023 0.000 1.009 201 S HN 0.395 nan 8.310 nan 0.000 0.502 202 T N 2.213 116.758 114.554 -0.015 0.000 3.141 202 T HA 0.214 4.565 4.350 0.000 0.000 0.377 202 T C -0.244 174.426 174.700 -0.051 0.000 1.258 202 T CA -0.468 61.613 62.100 -0.032 0.000 1.263 202 T CB 0.290 69.139 68.868 -0.031 0.000 1.066 202 T HN 0.390 nan 8.240 nan 0.000 0.546 203 V N 3.495 123.368 119.914 -0.067 0.000 2.416 203 V HA 0.082 4.202 4.120 0.000 0.000 0.260 203 V C 0.894 176.928 176.094 -0.101 0.000 1.018 203 V CA 0.062 62.312 62.300 -0.084 0.000 1.120 203 V CB -0.321 31.438 31.823 -0.107 0.000 1.081 203 V HN 0.694 nan 8.190 nan 0.000 0.474 204 E N 5.693 125.842 120.200 -0.084 0.000 2.014 204 E HA 0.205 4.555 4.350 0.000 0.000 0.275 204 E C -0.445 176.104 176.600 -0.084 0.000 0.997 204 E CA -0.579 55.766 56.400 -0.092 0.000 0.804 204 E CB 0.622 30.281 29.700 -0.069 0.000 1.090 204 E HN 0.456 nan 8.360 nan 0.000 0.401 205 K N 2.911 123.246 120.400 -0.107 0.000 2.248 205 K HA 0.297 4.617 4.320 0.000 0.000 0.281 205 K C -0.305 176.264 176.600 -0.052 0.000 1.054 205 K CA -0.355 55.882 56.287 -0.084 0.000 0.903 205 K CB 1.456 33.892 32.500 -0.108 0.000 1.077 205 K HN 0.334 nan 8.250 nan 0.000 0.474 206 T N 1.621 116.166 114.554 -0.014 0.000 2.888 206 T HA 0.552 4.902 4.350 0.000 0.000 0.284 206 T C -0.050 174.688 174.700 0.064 0.000 1.017 206 T CA -0.735 61.384 62.100 0.032 0.000 1.022 206 T CB 1.520 70.401 68.868 0.023 0.000 1.013 206 T HN 0.417 nan 8.240 nan 0.000 0.465 207 V N -1.139 118.854 119.914 0.132 0.000 3.160 207 V HA 1.081 5.201 4.120 0.000 0.000 0.310 207 V C -0.859 175.346 176.094 0.185 0.000 1.181 207 V CA -1.348 61.050 62.300 0.163 0.000 1.047 207 V CB 1.450 33.408 31.823 0.224 0.000 1.068 207 V HN 1.171 nan 8.190 nan 0.000 0.441 208 A N 0.929 123.837 122.820 0.147 0.000 2.566 208 A HA 0.959 5.279 4.320 0.000 0.000 0.292 208 A C -2.281 175.255 177.584 -0.080 0.000 1.112 208 A CA -1.337 50.714 52.037 0.024 0.000 0.707 208 A CB 0.993 19.989 19.000 -0.008 0.000 1.302 208 A HN 0.669 nan 8.150 nan 0.000 0.409 209 P HA -0.148 nan 4.420 nan 0.000 0.206 209 P C 0.841 178.107 177.300 -0.056 0.000 1.142 209 P CA 2.251 65.045 63.100 -0.510 0.000 0.946 209 P CB -0.387 30.990 31.700 -0.539 0.000 0.777 210 T N 0.000 114.522 114.554 -0.054 0.000 3.816 210 T HA 0.000 4.350 4.350 0.000 0.000 0.228 210 T CA 0.000 62.109 62.100 0.014 0.000 1.349 210 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658