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 2gx2_1_G DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.053 0.000 1.055 2 S CA 0.000 58.232 58.200 0.054 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 V N 1.182 121.132 119.914 0.059 0.000 2.287 3 V HA 0.006 4.126 4.120 0.000 0.000 0.248 3 V C 1.149 177.252 176.094 0.015 0.000 1.053 3 V CA 1.252 63.579 62.300 0.045 0.000 1.027 3 V CB -0.407 31.466 31.823 0.083 0.000 0.646 3 V HN 0.711 nan 8.190 nan 0.000 0.447 4 I N 1.690 122.302 120.570 0.069 0.000 2.291 4 I HA 0.284 4.454 4.170 0.000 0.000 0.290 4 I C 0.167 176.386 176.117 0.169 0.000 1.050 4 I CA -0.191 61.129 61.300 0.034 0.000 1.245 4 I CB 0.433 38.435 38.000 0.003 0.000 1.405 4 I HN 0.312 nan 8.210 nan 0.000 0.478 5 K N 7.400 127.854 120.400 0.091 0.000 2.098 5 K HA 0.353 4.673 4.320 0.000 0.000 0.261 5 K C -1.608 175.146 176.600 0.256 0.000 0.987 5 K CA -1.414 54.974 56.287 0.168 0.000 0.916 5 K CB 0.796 33.335 32.500 0.065 0.000 1.039 5 K HN 0.149 nan 8.250 nan 0.000 0.455 6 P HA -0.148 nan 4.420 nan 0.000 0.219 6 P C -0.689 176.748 177.300 0.229 0.000 1.146 6 P CA 1.379 64.691 63.100 0.354 0.000 0.808 6 P CB 0.301 32.136 31.700 0.224 0.000 0.779 7 D N -0.498 119.997 120.400 0.158 0.000 2.549 7 D HA 0.344 4.984 4.640 0.000 0.000 0.251 7 D C -0.013 176.353 176.300 0.109 0.000 1.153 7 D CA -0.007 54.072 54.000 0.132 0.000 0.861 7 D CB 1.391 42.245 40.800 0.091 0.000 1.207 7 D HN 0.011 nan 8.370 nan 0.000 0.543 8 M N 1.013 120.713 119.600 0.166 0.000 2.644 8 M HA 0.406 4.887 4.480 0.000 0.000 0.304 8 M C -0.118 176.290 176.300 0.181 0.000 1.215 8 M CA -0.817 54.561 55.300 0.130 0.000 0.871 8 M CB 3.026 35.690 32.600 0.108 0.000 1.740 8 M HN -0.139 nan 8.290 nan 0.000 0.464 9 K N 1.027 121.482 120.400 0.091 0.000 2.168 9 K HA 0.827 5.147 4.320 0.000 0.000 0.239 9 K C -1.174 175.510 176.600 0.139 0.000 0.999 9 K CA -0.643 55.692 56.287 0.081 0.000 0.900 9 K CB 1.910 34.414 32.500 0.008 0.000 1.111 9 K HN 0.507 nan 8.250 nan 0.000 0.452 10 I N 1.132 121.733 120.570 0.053 0.000 2.647 10 I HA 0.359 4.529 4.170 0.000 0.000 0.295 10 I C -0.763 175.279 176.117 -0.126 0.000 1.078 10 I CA -0.942 60.332 61.300 -0.043 0.000 1.048 10 I CB 1.914 39.859 38.000 -0.091 0.000 1.239 10 I HN 0.230 nan 8.210 nan 0.000 0.421 11 K N 6.140 126.416 120.400 -0.206 0.000 2.507 11 K HA 0.727 5.047 4.320 0.000 0.000 0.251 11 K C -1.548 174.954 176.600 -0.164 0.000 0.943 11 K CA -0.617 55.594 56.287 -0.126 0.000 0.794 11 K CB 2.819 35.286 32.500 -0.055 0.000 1.188 11 K HN 0.563 nan 8.250 nan 0.000 0.428 12 L N -0.599 120.591 121.223 -0.055 0.000 2.469 12 L HA 0.718 5.058 4.340 0.000 0.000 0.256 12 L C -1.062 175.888 176.870 0.133 0.000 1.006 12 L CA -0.871 54.012 54.840 0.072 0.000 0.832 12 L CB 2.192 44.366 42.059 0.190 0.000 1.421 12 L HN 0.576 nan 8.230 nan 0.000 0.410 13 R N 2.281 122.889 120.500 0.180 0.000 2.522 13 R HA 0.720 5.060 4.340 0.000 0.000 0.283 13 R C -1.839 174.570 176.300 0.181 0.000 1.074 13 R CA -0.636 55.562 56.100 0.164 0.000 0.925 13 R CB 1.787 32.147 30.300 0.100 0.000 1.205 13 R HN 1.008 nan 8.270 nan 0.000 0.436 14 M N 3.760 123.492 119.600 0.221 0.000 2.311 14 M HA 0.424 4.904 4.480 0.000 0.000 0.325 14 M C -1.352 174.975 176.300 0.045 0.000 1.061 14 M CA -0.306 55.090 55.300 0.159 0.000 0.957 14 M CB 1.810 34.565 32.600 0.258 0.000 1.646 14 M HN 0.633 nan 8.290 nan 0.000 0.434 15 E N 3.174 123.342 120.200 -0.054 0.000 2.199 15 E HA 0.728 5.078 4.350 0.000 0.000 0.265 15 E C -0.585 175.845 176.600 -0.283 0.000 0.882 15 E CA -0.680 55.622 56.400 -0.163 0.000 0.759 15 E CB 2.370 32.015 29.700 -0.092 0.000 1.148 15 E HN 0.952 nan 8.360 nan 0.000 0.412 16 G N 0.982 109.405 108.800 -0.628 0.000 2.634 16 G HA2 0.770 4.730 3.960 0.000 0.000 0.309 16 G HA3 0.770 4.730 3.960 0.000 0.000 0.309 16 G C -1.735 172.809 174.900 -0.592 0.000 1.299 16 G CA -0.230 44.526 45.100 -0.574 0.000 0.798 16 G HN 0.579 nan 8.290 nan 0.000 0.490 17 A N -1.386 121.396 122.820 -0.063 0.000 2.594 17 A HA 0.721 5.041 4.320 0.000 0.000 0.296 17 A C -1.724 176.073 177.584 0.355 0.000 1.061 17 A CA -0.419 51.751 52.037 0.222 0.000 0.689 17 A CB 1.781 20.830 19.000 0.081 0.000 1.280 17 A HN 1.567 nan 8.150 nan 0.000 0.406 18 V N 2.595 122.706 119.914 0.329 0.000 2.483 18 V HA 0.421 4.541 4.120 0.000 0.000 0.297 18 V C -0.061 176.162 176.094 0.215 0.000 1.027 18 V CA -0.554 61.831 62.300 0.141 0.000 0.855 18 V CB 1.331 32.932 31.823 -0.370 0.000 0.995 18 V HN 1.013 nan 8.190 nan 0.000 0.424 19 N N 3.830 122.645 118.700 0.193 0.000 2.735 19 N HA -0.205 4.535 4.740 0.000 0.000 0.248 19 N C 1.145 176.700 175.510 0.074 0.000 1.083 19 N CA 1.836 54.989 53.050 0.173 0.000 0.703 19 N CB -1.146 37.492 38.487 0.251 0.000 1.005 19 N HN 1.577 nan 8.380 nan 0.000 0.550 20 G N -1.935 106.875 108.800 0.017 0.000 2.179 20 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 20 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 20 G C -0.249 174.521 174.900 -0.217 0.000 0.977 20 G CA 0.578 45.606 45.100 -0.120 0.000 0.641 20 G HN 0.731 nan 8.290 nan 0.000 0.533 21 H N 1.688 120.845 119.070 0.145 0.000 2.581 21 H HA 0.482 5.038 4.556 0.000 0.000 0.308 21 H C -1.996 173.490 175.328 0.262 0.000 1.040 21 H CA -1.298 54.858 56.048 0.179 0.000 1.231 21 H CB 1.835 31.710 29.762 0.188 0.000 1.396 21 H HN 0.209 nan 8.280 nan 0.000 0.467 22 P HA 0.137 nan 4.420 nan 0.000 0.274 22 P C -0.867 176.639 177.300 0.342 0.000 1.237 22 P CA -0.232 62.988 63.100 0.199 0.000 0.793 22 P CB 1.148 32.892 31.700 0.074 0.000 0.977 23 F N -2.149 117.894 119.950 0.156 0.000 2.741 23 F HA 0.796 5.323 4.527 0.000 0.000 0.311 23 F C -2.067 173.812 175.800 0.132 0.000 1.149 23 F CA -1.421 56.670 58.000 0.151 0.000 0.930 23 F CB 0.819 39.940 39.000 0.201 0.000 1.312 23 F HN 0.507 nan 8.300 nan 0.000 0.450 24 A N 1.873 124.841 122.820 0.247 0.000 2.455 24 A HA 0.875 5.195 4.320 0.000 0.000 0.300 24 A C -1.663 176.090 177.584 0.281 0.000 1.040 24 A CA -0.724 51.403 52.037 0.148 0.000 0.697 24 A CB 1.383 20.433 19.000 0.083 0.000 1.265 24 A HN 0.829 nan 8.150 nan 0.000 0.407 25 I N 1.245 121.990 120.570 0.292 0.000 2.619 25 I HA 0.408 4.578 4.170 0.000 0.000 0.292 25 I C -0.429 175.827 176.117 0.231 0.000 1.100 25 I CA -0.294 61.186 61.300 0.301 0.000 1.043 25 I CB 2.506 40.782 38.000 0.459 0.000 1.239 25 I HN 0.749 nan 8.210 nan 0.000 0.420 26 E N 2.823 123.107 120.200 0.139 0.000 2.263 26 E HA 0.815 5.165 4.350 0.000 0.000 0.264 26 E C -0.537 176.080 176.600 0.028 0.000 0.923 26 E CA -0.893 55.564 56.400 0.095 0.000 0.802 26 E CB 2.924 32.665 29.700 0.069 0.000 1.228 26 E HN 0.778 nan 8.360 nan 0.000 0.417 27 G N -0.213 108.594 108.800 0.012 0.000 2.677 27 G HA2 0.560 4.520 3.960 0.000 0.000 0.291 27 G HA3 0.560 4.520 3.960 0.000 0.000 0.291 27 G C -1.312 173.563 174.900 -0.041 0.000 1.435 27 G CA -0.566 44.509 45.100 -0.042 0.000 0.826 27 G HN 0.434 nan 8.290 nan 0.000 0.491 28 V N -2.053 117.828 119.914 -0.055 0.000 3.007 28 V HA 1.073 5.193 4.120 0.000 0.000 0.311 28 V C 0.195 176.250 176.094 -0.066 0.000 1.120 28 V CA 0.066 62.333 62.300 -0.056 0.000 0.980 28 V CB 1.402 33.201 31.823 -0.039 0.000 1.033 28 V HN 2.060 nan 8.190 nan 0.000 0.429 29 G N 1.857 110.615 108.800 -0.068 0.000 2.619 29 G HA2 0.826 4.786 3.960 0.000 0.000 0.305 29 G HA3 0.826 4.786 3.960 0.000 0.000 0.305 29 G C -1.503 173.358 174.900 -0.066 0.000 1.330 29 G CA -0.231 44.818 45.100 -0.084 0.000 0.789 29 G HN 1.964 nan 8.290 nan 0.000 0.487 30 L N -3.068 118.092 121.223 -0.105 0.000 2.622 30 L HA 0.994 5.334 4.340 0.000 0.000 0.258 30 L C -0.253 176.526 176.870 -0.152 0.000 0.996 30 L CA -0.612 54.194 54.840 -0.057 0.000 0.858 30 L CB 1.771 43.814 42.059 -0.026 0.000 1.449 30 L HN 1.589 nan 8.230 nan 0.000 0.411 31 G N 0.706 109.489 108.800 -0.028 0.000 2.559 31 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 31 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 31 G C -2.071 172.995 174.900 0.277 0.000 1.424 31 G CA -0.910 44.155 45.100 -0.058 0.000 0.786 31 G HN 0.575 nan 8.290 nan 0.000 0.485 32 K N 1.485 122.054 120.400 0.281 0.000 2.527 32 K HA 0.319 4.639 4.320 0.000 0.000 0.240 32 K C -2.030 174.760 176.600 0.316 0.000 0.989 32 K CA -1.677 54.777 56.287 0.279 0.000 0.985 32 K CB 2.905 35.520 32.500 0.192 0.000 1.221 32 K HN 0.067 nan 8.250 nan 0.000 0.458 33 P HA -0.190 nan 4.420 nan 0.000 0.216 33 P C 0.495 177.680 177.300 -0.191 0.000 1.154 33 P CA 1.420 64.427 63.100 -0.155 0.000 0.865 33 P CB 0.115 31.485 31.700 -0.551 0.000 0.789 34 F N -0.804 119.233 119.950 0.145 0.000 2.456 34 F HA -0.040 4.487 4.527 0.000 0.000 0.298 34 F C 2.086 177.972 175.800 0.144 0.000 1.104 34 F CA 0.730 58.808 58.000 0.131 0.000 1.435 34 F CB -0.431 38.628 39.000 0.098 0.000 1.078 34 F HN -0.102 nan 8.300 nan 0.000 0.546 35 E N -0.179 120.190 120.200 0.282 0.000 2.447 35 E HA 0.135 4.485 4.350 0.000 0.000 0.195 35 E C 1.801 178.545 176.600 0.240 0.000 1.028 35 E CA 0.710 57.246 56.400 0.227 0.000 0.876 35 E CB -0.087 29.714 29.700 0.169 0.000 0.885 35 E HN 0.300 nan 8.360 nan 0.000 0.500 36 G N 2.178 111.129 108.800 0.251 0.000 2.221 36 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 36 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 36 G C -0.018 175.070 174.900 0.313 0.000 1.041 36 G CA 0.670 45.938 45.100 0.280 0.000 0.807 36 G HN 0.186 nan 8.290 nan 0.000 0.502 37 K N -0.173 120.361 120.400 0.223 0.000 2.371 37 K HA 0.663 4.983 4.320 0.000 0.000 0.251 37 K C 0.119 176.697 176.600 -0.037 0.000 0.934 37 K CA -0.732 55.614 56.287 0.099 0.000 0.798 37 K CB 1.845 34.349 32.500 0.006 0.000 1.204 37 K HN 0.579 nan 8.250 nan 0.000 0.427 38 Q N -0.495 119.210 119.800 -0.158 0.000 2.575 38 Q HA 0.633 4.973 4.340 0.000 0.000 0.290 38 Q C -1.498 174.290 176.000 -0.353 0.000 0.963 38 Q CA -1.069 54.496 55.803 -0.396 0.000 0.783 38 Q CB 2.090 30.348 28.738 -0.800 0.000 1.467 38 Q HN 0.613 nan 8.270 nan 0.000 0.402 39 S N 0.826 116.278 115.700 -0.414 0.000 2.550 39 S HA 0.848 5.318 4.470 0.000 0.000 0.270 39 S C -0.695 173.726 174.600 -0.299 0.000 1.145 39 S CA -0.801 57.079 58.200 -0.533 0.000 0.852 39 S CB 1.680 64.296 63.200 -0.974 0.000 1.119 39 S HN 0.965 nan 8.310 nan 0.000 0.465 40 M N 0.423 119.902 119.600 -0.202 0.000 2.578 40 M HA 0.641 5.121 4.480 0.000 0.000 0.276 40 M C -2.400 173.856 176.300 -0.075 0.000 1.245 40 M CA -0.634 54.598 55.300 -0.113 0.000 0.871 40 M CB 2.110 34.666 32.600 -0.073 0.000 1.722 40 M HN 0.450 nan 8.290 nan 0.000 0.473 41 D N 3.167 123.524 120.400 -0.071 0.000 2.344 41 D HA 0.653 5.293 4.640 0.000 0.000 0.239 41 D C -1.128 175.119 176.300 -0.088 0.000 1.064 41 D CA -0.155 53.809 54.000 -0.061 0.000 0.829 41 D CB 2.299 43.073 40.800 -0.044 0.000 1.129 41 D HN 0.550 nan 8.370 nan 0.000 0.506 42 L N 1.911 123.069 121.223 -0.108 0.000 2.317 42 L HA 0.484 4.824 4.340 0.000 0.000 0.281 42 L C 0.321 177.161 176.870 -0.049 0.000 1.024 42 L CA -0.687 54.067 54.840 -0.143 0.000 0.810 42 L CB 1.604 43.493 42.059 -0.282 0.000 1.240 42 L HN -0.037 nan 8.230 nan 0.000 0.427 43 K N 2.236 122.633 120.400 -0.006 0.000 2.463 43 K HA 0.450 4.770 4.320 0.000 0.000 0.255 43 K C -1.185 175.472 176.600 0.096 0.000 0.942 43 K CA -0.754 55.554 56.287 0.036 0.000 0.814 43 K CB 2.670 35.183 32.500 0.022 0.000 1.122 43 K HN 0.236 nan 8.250 nan 0.000 0.425 44 V N 4.922 124.910 119.914 0.124 0.000 2.446 44 V HA 0.010 4.130 4.120 0.000 0.000 0.276 44 V C 1.052 177.219 176.094 0.123 0.000 1.030 44 V CA 0.276 62.674 62.300 0.164 0.000 1.033 44 V CB 0.567 32.482 31.823 0.154 0.000 0.993 44 V HN 0.717 nan 8.190 nan 0.000 0.477 45 K N 3.273 123.755 120.400 0.136 0.000 2.276 45 K HA 0.253 4.573 4.320 0.000 0.000 0.198 45 K C 0.248 176.910 176.600 0.103 0.000 1.052 45 K CA 0.482 56.830 56.287 0.102 0.000 0.984 45 K CB 0.802 33.357 32.500 0.092 0.000 0.836 45 K HN 0.702 nan 8.250 nan 0.000 0.490 46 E N -0.950 119.333 120.200 0.139 0.000 2.331 46 E HA 0.383 4.733 4.350 0.000 0.000 0.275 46 E C -0.308 176.408 176.600 0.193 0.000 0.895 46 E CA -0.261 56.220 56.400 0.136 0.000 0.753 46 E CB 2.159 31.929 29.700 0.115 0.000 1.216 46 E HN 0.183 nan 8.360 nan 0.000 0.434 47 G N 1.632 110.529 108.800 0.161 0.000 2.176 47 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 47 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 47 G C 0.488 175.456 174.900 0.114 0.000 0.979 47 G CA -0.224 44.987 45.100 0.186 0.000 0.641 47 G HN 0.759 nan 8.290 nan 0.000 0.530 48 G N 0.635 109.484 108.800 0.082 0.000 2.503 48 G HA2 0.622 4.582 3.960 0.000 0.000 0.257 48 G HA3 0.622 4.582 3.960 0.000 0.000 0.257 48 G C -1.114 173.792 174.900 0.011 0.000 1.214 48 G CA -0.203 44.914 45.100 0.027 0.000 0.839 48 G HN 0.381 nan 8.290 nan 0.000 0.559 49 P HA 0.211 nan 4.420 nan 0.000 0.281 49 P C 0.019 177.244 177.300 -0.125 0.000 1.252 49 P CA -0.388 62.683 63.100 -0.049 0.000 0.778 49 P CB 1.151 32.828 31.700 -0.038 0.000 0.895 50 L N 5.939 127.023 121.223 -0.232 0.000 2.559 50 L HA 0.018 4.358 4.340 0.000 0.000 0.274 50 L C -0.844 175.713 176.870 -0.522 0.000 1.205 50 L CA -0.995 53.521 54.840 -0.541 0.000 0.907 50 L CB -0.011 41.453 42.059 -0.991 0.000 1.153 50 L HN 0.331 nan 8.230 nan 0.000 0.490 51 P HA 0.022 nan 4.420 nan 0.000 0.255 51 P C -0.547 176.666 177.300 -0.146 0.000 1.301 51 P CA 0.312 63.293 63.100 -0.198 0.000 0.817 51 P CB -0.091 31.563 31.700 -0.076 0.000 1.259 52 F N -2.044 117.768 119.950 -0.230 0.000 2.640 52 F HA 0.808 5.335 4.527 0.000 0.000 0.324 52 F C -0.463 175.136 175.800 -0.336 0.000 1.077 52 F CA -2.378 55.447 58.000 -0.292 0.000 0.965 52 F CB 0.355 39.151 39.000 -0.340 0.000 1.351 52 F HN -0.227 nan 8.300 nan 0.000 0.487 53 A N 1.189 123.942 122.820 -0.111 0.000 2.515 53 A HA 0.105 4.425 4.320 0.000 0.000 0.263 53 A C 0.409 177.912 177.584 -0.136 0.000 1.096 53 A CA -0.175 51.730 52.037 -0.220 0.000 0.769 53 A CB -0.946 17.926 19.000 -0.215 0.000 1.040 53 A HN 0.968 nan 8.150 nan 0.000 0.505 54 Y N 1.964 121.979 120.300 -0.475 0.000 2.256 54 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 54 Y C 1.643 177.519 175.900 -0.040 0.000 1.155 54 Y CA 2.462 60.372 58.100 -0.317 0.000 1.203 54 Y CB 0.157 38.303 38.460 -0.524 0.000 0.980 54 Y HN 0.794 nan 8.280 nan 0.000 0.530 55 D N 0.389 120.839 120.400 0.084 0.000 2.228 55 D HA -0.227 4.413 4.640 0.000 0.000 0.203 55 D C 2.093 178.642 176.300 0.415 0.000 0.988 55 D CA 1.822 55.933 54.000 0.186 0.000 0.864 55 D CB -0.525 40.179 40.800 -0.160 0.000 0.928 55 D HN 0.692 nan 8.370 nan 0.000 0.469 56 I N -2.188 118.537 120.570 0.257 0.000 2.916 56 I HA -0.127 4.043 4.170 0.000 0.000 0.267 56 I C 1.716 178.029 176.117 0.328 0.000 1.263 56 I CA 0.907 62.478 61.300 0.452 0.000 1.471 56 I CB -0.227 37.906 38.000 0.220 0.000 1.089 56 I HN -0.091 nan 8.210 nan 0.000 0.468 57 L N 0.938 122.174 121.223 0.021 0.000 2.408 57 L HA 0.043 4.383 4.340 0.000 0.000 0.215 57 L C 2.792 179.641 176.870 -0.035 0.000 1.081 57 L CA 0.931 55.590 54.840 -0.302 0.000 0.840 57 L CB -0.777 40.934 42.059 -0.581 0.000 1.002 57 L HN 0.352 nan 8.230 nan 0.000 0.468 58 T N -2.421 112.335 114.554 0.337 0.000 2.665 58 T HA -0.267 4.083 4.350 0.000 0.000 0.268 58 T C 1.879 176.791 174.700 0.353 0.000 1.035 58 T CA 2.116 64.521 62.100 0.508 0.000 1.151 58 T CB -1.091 68.128 68.868 0.586 0.000 0.862 58 T HN 0.445 nan 8.240 nan 0.000 0.438 59 T N -0.548 114.143 114.554 0.228 0.000 3.098 59 T HA 0.098 4.448 4.350 0.000 0.000 0.266 59 T C 1.826 176.591 174.700 0.107 0.000 1.145 59 T CA 0.657 62.813 62.100 0.094 0.000 1.092 59 T CB -0.632 68.243 68.868 0.010 0.000 0.908 59 T HN 0.319 nan 8.240 nan 0.000 0.526 60 V N -0.320 119.673 119.914 0.133 0.000 2.725 60 V HA 0.248 4.368 4.120 0.000 0.000 0.247 60 V C 1.272 177.491 176.094 0.208 0.000 1.058 60 V CA 0.337 62.772 62.300 0.225 0.000 1.080 60 V CB -0.627 31.274 31.823 0.130 0.000 0.713 60 V HN 0.435 nan 8.190 nan 0.000 0.465 66 R N 1.701 122.081 120.500 -0.201 0.000 2.357 66 R HA 0.142 4.482 4.340 0.000 0.000 0.202 66 R C 1.407 177.417 176.300 -0.483 0.000 1.047 66 R CA 0.580 56.313 56.100 -0.612 0.000 1.034 66 R CB -0.442 28.848 30.300 -1.682 0.000 0.875 66 R HN 0.440 nan 8.270 nan 0.000 0.473 67 V N -0.243 119.516 119.914 -0.258 0.000 2.626 67 V HA -0.048 4.072 4.120 0.000 0.000 0.252 67 V C 0.210 176.104 176.094 -0.333 0.000 1.067 67 V CA 1.134 63.285 62.300 -0.247 0.000 1.081 67 V CB -0.234 31.362 31.823 -0.378 0.000 0.686 67 V HN 0.194 nan 8.190 nan 0.000 0.468 68 F N 1.369 121.278 119.950 -0.069 0.000 2.606 68 F HA 0.621 5.148 4.527 0.000 0.000 0.347 68 F C 0.328 176.141 175.800 0.023 0.000 1.207 68 F CA 0.341 58.333 58.000 -0.012 0.000 1.306 68 F CB -0.006 39.008 39.000 0.024 0.000 1.657 68 F HN 0.148 nan 8.300 nan 0.000 0.606 69 A N 1.828 124.747 122.820 0.165 0.000 2.488 69 A HA 0.406 4.726 4.320 0.000 0.000 0.295 69 A C -0.802 176.903 177.584 0.201 0.000 1.045 69 A CA -1.000 51.121 52.037 0.140 0.000 0.703 69 A CB 1.104 20.160 19.000 0.093 0.000 1.271 69 A HN 0.329 nan 8.150 nan 0.000 0.400 70 K N 2.569 123.050 120.400 0.134 0.000 2.315 70 K HA 0.295 4.615 4.320 0.000 0.000 0.291 70 K C -1.516 175.146 176.600 0.103 0.000 1.074 70 K CA 0.207 56.593 56.287 0.166 0.000 0.936 70 K CB -0.016 32.579 32.500 0.159 0.000 1.049 70 K HN 0.615 nan 8.250 nan 0.000 0.471 71 Y N 4.965 125.322 120.300 0.095 0.000 2.335 71 Y HA 0.259 4.809 4.550 0.000 0.000 0.339 71 Y C -1.790 174.158 175.900 0.079 0.000 0.987 71 Y CA -2.082 56.059 58.100 0.069 0.000 1.140 71 Y CB 1.115 39.602 38.460 0.046 0.000 1.173 71 Y HN 0.626 nan 8.280 nan 0.000 0.486 72 P HA 0.094 nan 4.420 nan 0.000 0.272 72 P C 0.300 177.679 177.300 0.132 0.000 1.240 72 P CA -0.216 62.959 63.100 0.124 0.000 0.791 72 P CB 0.837 32.588 31.700 0.086 0.000 0.978 73 E N 0.843 121.102 120.200 0.098 0.000 2.204 73 E HA -0.178 4.172 4.350 0.000 0.000 0.195 73 E C 1.067 177.704 176.600 0.062 0.000 0.990 73 E CA 0.911 57.358 56.400 0.078 0.000 0.821 73 E CB -0.257 29.477 29.700 0.056 0.000 0.750 73 E HN 0.484 nan 8.360 nan 0.000 0.477 74 N N 0.800 119.537 118.700 0.061 0.000 2.449 74 N HA -0.020 4.720 4.740 0.000 0.000 0.191 74 N C 0.124 175.659 175.510 0.043 0.000 1.161 74 N CA 0.332 53.411 53.050 0.048 0.000 0.863 74 N CB 0.100 38.617 38.487 0.049 0.000 0.980 74 N HN 0.097 nan 8.380 nan 0.000 0.458 75 I N 0.674 121.277 120.570 0.055 0.000 2.466 75 I HA 0.232 4.402 4.170 0.000 0.000 0.289 75 I C -0.358 175.770 176.117 0.020 0.000 1.026 75 I CA -1.299 60.015 61.300 0.024 0.000 1.078 75 I CB 2.599 40.609 38.000 0.017 0.000 1.249 75 I HN -0.296 nan 8.210 nan 0.000 0.429 76 V N 4.628 124.506 119.914 -0.060 0.000 2.599 76 V HA -0.052 4.068 4.120 0.000 0.000 0.300 76 V C 0.272 176.220 176.094 -0.243 0.000 1.034 76 V CA 0.416 62.652 62.300 -0.106 0.000 1.115 76 V CB 0.635 32.407 31.823 -0.086 0.000 0.934 76 V HN 0.656 nan 8.190 nan 0.000 0.485 77 D N 3.640 123.840 120.400 -0.333 0.000 2.456 77 D HA 0.104 4.744 4.640 0.000 0.000 0.219 77 D C 0.518 176.532 176.300 -0.475 0.000 1.126 77 D CA -0.357 53.238 54.000 -0.674 0.000 0.890 77 D CB 0.575 41.053 40.800 -0.537 0.000 1.025 77 D HN 0.577 nan 8.370 nan 0.000 0.511 78 Y N 3.851 123.722 120.300 -0.715 0.000 2.207 78 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 78 Y C 1.159 176.552 175.900 -0.845 0.000 1.156 78 Y CA 1.757 59.388 58.100 -0.782 0.000 1.182 78 Y CB -0.068 37.771 38.460 -1.035 0.000 0.979 78 Y HN 0.328 nan 8.280 nan 0.000 0.521 79 F N 0.145 119.877 119.950 -0.364 0.000 2.098 79 F HA -0.084 4.443 4.527 0.000 0.000 0.294 79 F C 2.283 177.974 175.800 -0.181 0.000 1.107 79 F CA 1.524 59.265 58.000 -0.432 0.000 1.234 79 F CB -0.795 37.954 39.000 -0.419 0.000 1.002 79 F HN -0.207 nan 8.300 nan 0.000 0.472 80 K N 0.126 120.529 120.400 0.005 0.000 2.209 80 K HA -0.176 4.144 4.320 0.000 0.000 0.204 80 K C 2.010 178.651 176.600 0.069 0.000 1.048 80 K CA 1.179 57.515 56.287 0.083 0.000 0.940 80 K CB -0.315 32.173 32.500 -0.020 0.000 0.729 80 K HN 0.415 nan 8.250 nan 0.000 0.451 81 Q N 0.236 119.975 119.800 -0.102 0.000 2.167 81 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 81 Q C 2.195 178.096 176.000 -0.165 0.000 0.970 81 Q CA 1.634 57.355 55.803 -0.135 0.000 0.855 81 Q CB -0.011 28.585 28.738 -0.236 0.000 0.911 81 Q HN 0.351 nan 8.270 nan 0.000 0.438 82 S N -0.247 115.279 115.700 -0.290 0.000 2.442 82 S HA -0.101 4.369 4.470 0.000 0.000 0.236 82 S C 0.529 174.924 174.600 -0.341 0.000 1.007 82 S CA 0.338 58.306 58.200 -0.387 0.000 0.965 82 S CB -0.280 62.599 63.200 -0.535 0.000 0.773 82 S HN 0.109 nan 8.310 nan 0.000 0.504 83 F N 2.577 122.539 119.950 0.019 0.000 2.370 83 F HA 0.396 4.923 4.527 0.000 0.000 0.324 83 F C -0.789 175.025 175.800 0.025 0.000 1.116 83 F CA -2.197 55.843 58.000 0.066 0.000 1.123 83 F CB 0.495 39.569 39.000 0.125 0.000 1.238 83 F HN -0.101 nan 8.300 nan 0.000 0.536 84 P HA -0.124 nan 4.420 nan 0.000 0.223 84 P C 0.687 178.114 177.300 0.212 0.000 1.151 84 P CA 1.307 64.574 63.100 0.279 0.000 0.787 84 P CB 0.244 32.033 31.700 0.149 0.000 0.788 85 E N 0.391 120.621 120.200 0.050 0.000 2.058 85 E HA 0.070 4.420 4.350 0.000 0.000 0.194 85 E C 1.488 178.032 176.600 -0.092 0.000 0.997 85 E CA 1.629 58.020 56.400 -0.015 0.000 0.801 85 E CB -0.912 28.755 29.700 -0.055 0.000 0.746 85 E HN 0.404 nan 8.360 nan 0.000 0.450 86 G N -1.090 107.477 108.800 -0.388 0.000 2.500 86 G HA2 -0.007 3.953 3.960 0.000 0.000 0.209 86 G HA3 -0.007 3.953 3.960 0.000 0.000 0.209 86 G C -1.009 173.715 174.900 -0.292 0.000 1.283 86 G CA -0.450 44.217 45.100 -0.722 0.000 0.960 86 G HN 0.416 nan 8.290 nan 0.000 0.528 87 Y N -1.902 118.218 120.300 -0.300 0.000 2.725 87 Y HA 0.864 5.414 4.550 0.000 0.000 0.333 87 Y C -0.087 175.843 175.900 0.051 0.000 1.242 87 Y CA -0.454 57.600 58.100 -0.078 0.000 1.059 87 Y CB 0.926 39.391 38.460 0.008 0.000 1.306 87 Y HN 1.933 nan 8.280 nan 0.000 0.454 88 S N 0.876 116.624 115.700 0.080 0.000 2.632 88 S HA 0.850 5.320 4.470 0.000 0.000 0.289 88 S C -1.565 173.177 174.600 0.237 0.000 1.115 88 S CA -0.607 57.548 58.200 -0.075 0.000 0.889 88 S CB 2.236 65.388 63.200 -0.079 0.000 1.116 88 S HN 1.492 nan 8.310 nan 0.000 0.486 89 W N 0.063 121.370 121.300 0.011 0.000 3.107 89 W HA 0.764 5.424 4.660 0.000 0.000 0.331 89 W C -1.674 174.783 176.519 -0.102 0.000 1.204 89 W CA -0.771 56.578 57.345 0.006 0.000 1.184 89 W CB 0.825 30.333 29.460 0.079 0.000 1.421 89 W HN 0.745 nan 8.180 nan 0.000 0.544 90 E N 1.936 122.303 120.200 0.279 0.000 2.288 90 E HA 0.646 4.996 4.350 0.000 0.000 0.268 90 E C -1.175 175.530 176.600 0.174 0.000 0.885 90 E CA -1.106 55.375 56.400 0.136 0.000 0.767 90 E CB 3.448 33.149 29.700 0.001 0.000 1.220 90 E HN 0.395 nan 8.360 nan 0.000 0.427 91 R N 1.057 121.629 120.500 0.119 0.000 2.604 91 R HA 0.369 4.709 4.340 0.000 0.000 0.270 91 R C -1.698 174.526 176.300 -0.128 0.000 1.052 91 R CA -0.491 55.586 56.100 -0.039 0.000 0.902 91 R CB 1.624 31.877 30.300 -0.078 0.000 1.233 91 R HN 0.680 nan 8.270 nan 0.000 0.455 92 S N 4.014 119.610 115.700 -0.174 0.000 2.473 92 S HA 0.567 5.037 4.470 0.000 0.000 0.307 92 S C -0.333 174.126 174.600 -0.236 0.000 1.094 92 S CA -0.911 57.183 58.200 -0.176 0.000 1.070 92 S CB 1.433 64.562 63.200 -0.118 0.000 1.019 92 S HN 0.561 nan 8.310 nan 0.000 0.480 93 M N 3.468 122.913 119.600 -0.258 0.000 2.043 93 M HA 0.346 4.826 4.480 0.000 0.000 0.322 93 M C -0.340 175.861 176.300 -0.165 0.000 0.962 93 M CA -0.170 54.947 55.300 -0.304 0.000 0.927 93 M CB 1.168 33.490 32.600 -0.464 0.000 1.466 93 M HN 0.828 nan 8.290 nan 0.000 0.412 94 N N 2.567 121.180 118.700 -0.145 0.000 2.500 94 N HA 0.298 5.038 4.740 0.000 0.000 0.236 94 N C -1.503 173.927 175.510 -0.132 0.000 1.022 94 N CA -0.399 52.598 53.050 -0.088 0.000 0.935 94 N CB 0.759 39.213 38.487 -0.055 0.000 1.147 94 N HN 0.439 nan 8.380 nan 0.000 0.512 95 Y N 1.184 121.485 120.300 0.002 0.000 2.336 95 Y HA 0.024 4.574 4.550 0.000 0.000 0.331 95 Y C 1.847 177.715 175.900 -0.053 0.000 1.211 95 Y CA -0.269 57.797 58.100 -0.056 0.000 1.346 95 Y CB 0.874 39.358 38.460 0.040 0.000 1.271 95 Y HN 0.588 nan 8.280 nan 0.000 0.538 96 E N -0.074 120.154 120.200 0.048 0.000 2.267 96 E HA -0.229 4.121 4.350 0.000 0.000 0.197 96 E C 0.339 177.033 176.600 0.155 0.000 0.998 96 E CA 1.583 58.036 56.400 0.088 0.000 0.830 96 E CB -0.189 29.559 29.700 0.080 0.000 0.751 96 E HN 0.767 nan 8.360 nan 0.000 0.491 97 D N -0.492 120.065 120.400 0.261 0.000 2.342 97 D HA 0.126 4.766 4.640 0.000 0.000 0.221 97 D C 1.249 177.619 176.300 0.116 0.000 1.101 97 D CA 0.363 54.491 54.000 0.214 0.000 0.837 97 D CB 0.493 41.465 40.800 0.287 0.000 0.938 97 D HN 0.353 nan 8.370 nan 0.000 0.508 98 G N -0.743 108.103 108.800 0.076 0.000 2.194 98 G HA2 -0.167 3.793 3.960 0.000 0.000 0.236 98 G HA3 -0.167 3.793 3.960 0.000 0.000 0.236 98 G C 0.672 175.496 174.900 -0.127 0.000 0.987 98 G CA -0.143 44.951 45.100 -0.011 0.000 0.635 98 G HN 0.776 nan 8.290 nan 0.000 0.520 99 G N 0.328 108.997 108.800 -0.218 0.000 2.406 99 G HA2 0.527 4.487 3.960 0.000 0.000 0.251 99 G HA3 0.527 4.487 3.960 0.000 0.000 0.251 99 G C -0.138 174.495 174.900 -0.445 0.000 1.271 99 G CA 0.040 44.624 45.100 -0.860 0.000 0.859 99 G HN 0.545 nan 8.290 nan 0.000 0.540 100 I N 1.008 121.310 120.570 -0.447 0.000 2.533 100 I HA 0.300 4.470 4.170 0.000 0.000 0.290 100 I C -0.572 175.489 176.117 -0.092 0.000 1.056 100 I CA -0.763 60.457 61.300 -0.133 0.000 1.057 100 I CB 1.446 39.371 38.000 -0.125 0.000 1.240 100 I HN 0.292 nan 8.210 nan 0.000 0.423 101 C N 4.863 124.159 119.300 -0.007 0.000 2.369 101 C HA 0.522 4.982 4.460 0.000 0.000 0.322 101 C C 0.185 174.992 174.990 -0.305 0.000 1.258 101 C CA -0.689 58.218 59.018 -0.186 0.000 1.487 101 C CB 0.943 28.612 27.740 -0.119 0.000 2.165 101 C HN 0.641 nan 8.230 nan 0.000 0.483 102 N N 1.668 120.142 118.700 -0.376 0.000 2.399 102 N HA 0.807 5.547 4.740 0.000 0.000 0.295 102 N C -0.549 174.746 175.510 -0.358 0.000 1.048 102 N CA 0.021 52.898 53.050 -0.287 0.000 0.886 102 N CB 1.874 40.240 38.487 -0.202 0.000 1.185 102 N HN 0.916 nan 8.380 nan 0.000 0.487 103 A N 0.455 123.150 122.820 -0.208 0.000 2.539 103 A HA 0.822 5.142 4.320 0.000 0.000 0.296 103 A C -0.596 176.889 177.584 -0.165 0.000 1.073 103 A CA -0.633 51.319 52.037 -0.141 0.000 0.700 103 A CB 1.195 20.221 19.000 0.044 0.000 1.296 103 A HN 0.616 nan 8.150 nan 0.000 0.405 104 T N -1.097 113.240 114.554 -0.362 0.000 2.900 104 T HA 0.709 5.059 4.350 0.000 0.000 0.303 104 T C -0.943 173.238 174.700 -0.865 0.000 1.142 104 T CA -0.725 61.023 62.100 -0.587 0.000 1.007 104 T CB 1.672 70.342 68.868 -0.330 0.000 1.156 104 T HN 0.806 nan 8.240 nan 0.000 0.490 105 N N 0.716 118.703 118.700 -1.188 0.000 2.478 105 N HA 0.327 5.067 4.740 0.000 0.000 0.291 105 N C -2.213 172.877 175.510 -0.701 0.000 1.090 105 N CA -0.455 51.997 53.050 -0.997 0.000 0.911 105 N CB 1.793 39.424 38.487 -1.427 0.000 1.546 105 N HN 0.766 nan 8.380 nan 0.000 0.500 106 D N 4.029 124.206 120.400 -0.372 0.000 2.373 106 D HA 0.365 5.005 4.640 0.000 0.000 0.227 106 D C -0.668 175.548 176.300 -0.140 0.000 1.091 106 D CA -0.235 53.624 54.000 -0.235 0.000 0.840 106 D CB 0.808 41.529 40.800 -0.132 0.000 1.060 106 D HN 0.384 nan 8.370 nan 0.000 0.502 107 I N 3.628 124.092 120.570 -0.177 0.000 2.339 107 I HA 0.330 4.500 4.170 0.000 0.000 0.290 107 I C 0.598 176.828 176.117 0.188 0.000 0.994 107 I CA -0.494 60.829 61.300 0.038 0.000 1.191 107 I CB 1.623 39.571 38.000 -0.086 0.000 1.343 107 I HN 0.366 nan 8.210 nan 0.000 0.458 108 T N 3.618 118.362 114.554 0.317 0.000 2.910 108 T HA 0.765 5.115 4.350 0.000 0.000 0.287 108 T C -0.851 174.109 174.700 0.434 0.000 1.050 108 T CA -0.880 61.414 62.100 0.324 0.000 1.011 108 T CB 2.209 71.182 68.868 0.174 0.000 1.195 108 T HN 0.299 nan 8.240 nan 0.000 0.540 109 L N 1.107 122.529 121.223 0.331 0.000 2.410 109 L HA 0.734 5.074 4.340 0.000 0.000 0.270 109 L C -1.775 175.129 176.870 0.058 0.000 0.983 109 L CA -0.338 54.596 54.840 0.156 0.000 0.822 109 L CB 1.946 44.093 42.059 0.146 0.000 1.285 109 L HN 0.864 nan 8.230 nan 0.000 0.409 110 D N 4.016 124.406 120.400 -0.016 0.000 2.420 110 D HA 0.596 5.236 4.640 0.000 0.000 0.255 110 D C 0.625 176.891 176.300 -0.057 0.000 1.185 110 D CA 0.887 54.878 54.000 -0.015 0.000 0.904 110 D CB 1.069 41.870 40.800 0.002 0.000 1.102 110 D HN 0.927 nan 8.370 nan 0.000 0.534 111 G N 4.670 113.438 108.800 -0.054 0.000 2.595 111 G HA2 -0.318 3.642 3.960 0.000 0.000 0.297 111 G HA3 -0.318 3.642 3.960 0.000 0.000 0.297 111 G C 0.569 175.396 174.900 -0.122 0.000 1.181 111 G CA 0.592 45.653 45.100 -0.065 0.000 0.963 111 G HN 0.615 nan 8.290 nan 0.000 0.541 112 D N 0.140 120.464 120.400 -0.127 0.000 2.402 112 D HA 0.325 4.965 4.640 0.000 0.000 0.216 112 D C 0.489 176.644 176.300 -0.242 0.000 1.128 112 D CA 0.559 54.453 54.000 -0.177 0.000 0.833 112 D CB -0.276 40.469 40.800 -0.091 0.000 0.971 112 D HN 0.659 nan 8.370 nan 0.000 0.503 113 C N 1.359 120.523 119.300 -0.226 0.000 2.319 113 C HA 0.519 4.979 4.460 0.000 0.000 0.323 113 C C -0.642 174.227 174.990 -0.201 0.000 1.277 113 C CA -0.744 58.166 59.018 -0.181 0.000 1.517 113 C CB -0.875 26.821 27.740 -0.074 0.000 2.206 113 C HN 0.221 nan 8.230 nan 0.000 0.486 114 Y N 5.254 125.554 120.300 0.001 0.000 2.359 114 Y HA 0.517 5.067 4.550 0.000 0.000 0.330 114 Y C 0.737 176.635 175.900 -0.004 0.000 1.143 114 Y CA -0.045 58.093 58.100 0.063 0.000 1.318 114 Y CB 0.587 39.164 38.460 0.195 0.000 1.234 114 Y HN 0.466 nan 8.280 nan 0.000 0.522 115 I N 4.167 124.897 120.570 0.268 0.000 2.406 115 I HA 0.230 4.400 4.170 0.000 0.000 0.290 115 I C -1.239 175.090 176.117 0.354 0.000 0.999 115 I CA -0.990 60.406 61.300 0.161 0.000 1.124 115 I CB 0.980 39.054 38.000 0.124 0.000 1.289 115 I HN 0.416 nan 8.210 nan 0.000 0.441 116 Y N 3.990 124.367 120.300 0.129 0.000 2.341 116 Y HA 0.419 4.969 4.550 0.000 0.000 0.337 116 Y C 0.171 176.095 175.900 0.040 0.000 1.014 116 Y CA -1.702 56.447 58.100 0.082 0.000 1.111 116 Y CB 1.253 39.787 38.460 0.124 0.000 1.194 116 Y HN 0.496 nan 8.280 nan 0.000 0.462 117 E N 4.258 124.538 120.200 0.133 0.000 2.149 117 E HA 0.503 4.853 4.350 0.000 0.000 0.255 117 E C -1.407 175.169 176.600 -0.039 0.000 0.888 117 E CA -0.219 56.207 56.400 0.043 0.000 0.742 117 E CB 0.583 30.285 29.700 0.003 0.000 1.164 117 E HN 0.648 nan 8.360 nan 0.000 0.422 118 I N 3.261 123.827 120.570 -0.006 0.000 2.493 118 I HA 0.462 4.632 4.170 0.000 0.000 0.298 118 I C -0.196 175.882 176.117 -0.066 0.000 0.998 118 I CA -0.963 60.291 61.300 -0.078 0.000 1.137 118 I CB 1.781 39.778 38.000 -0.005 0.000 1.310 118 I HN 0.317 nan 8.210 nan 0.000 0.445 119 R N 5.164 125.599 120.500 -0.107 0.000 2.621 119 R HA 0.589 4.929 4.340 0.000 0.000 0.292 119 R C -2.039 174.254 176.300 -0.011 0.000 0.969 119 R CA -0.523 55.532 56.100 -0.074 0.000 0.887 119 R CB 1.253 31.489 30.300 -0.107 0.000 1.180 119 R HN 0.474 nan 8.270 nan 0.000 0.450 120 F N 3.350 123.211 119.950 -0.147 0.000 2.557 120 F HA 0.517 5.044 4.527 0.000 0.000 0.316 120 F C -1.471 174.288 175.800 -0.068 0.000 1.141 120 F CA -0.570 57.377 58.000 -0.088 0.000 0.922 120 F CB 2.026 41.008 39.000 -0.029 0.000 1.194 120 F HN 0.528 nan 8.300 nan 0.000 0.443 121 D N 4.626 124.763 120.400 -0.438 0.000 2.602 121 D HA 0.349 4.989 4.640 0.000 0.000 0.245 121 D C -0.644 175.478 176.300 -0.297 0.000 1.325 121 D CA -0.364 53.505 54.000 -0.218 0.000 0.952 121 D CB 2.065 42.779 40.800 -0.143 0.000 1.317 121 D HN 0.777 nan 8.370 nan 0.000 0.577 122 G N 0.553 109.313 108.800 -0.067 0.000 2.415 122 G HA2 0.636 4.596 3.960 0.000 0.000 0.327 122 G HA3 0.636 4.596 3.960 0.000 0.000 0.327 122 G C -0.098 174.865 174.900 0.106 0.000 1.182 122 G CA -0.574 44.574 45.100 0.079 0.000 0.924 122 G HN 0.317 nan 8.290 nan 0.000 0.470 123 V N -0.374 119.523 119.914 -0.028 0.000 3.130 123 V HA 0.692 4.812 4.120 0.000 0.000 0.310 123 V C 0.203 176.172 176.094 -0.209 0.000 1.158 123 V CA -1.226 61.043 62.300 -0.053 0.000 1.029 123 V CB 1.862 33.648 31.823 -0.061 0.000 1.057 123 V HN 0.737 nan 8.190 nan 0.000 0.436 124 N N -0.462 118.175 118.700 -0.104 0.000 2.747 124 N HA -0.183 4.557 4.740 0.000 0.000 0.249 124 N C -0.821 174.585 175.510 -0.173 0.000 1.107 124 N CA 1.073 54.050 53.050 -0.123 0.000 0.707 124 N CB -1.461 36.943 38.487 -0.139 0.000 1.054 124 N HN 0.741 nan 8.380 nan 0.000 0.555 125 F N 1.221 121.182 119.950 0.020 0.000 2.424 125 F HA 0.312 4.839 4.527 0.000 0.000 0.356 125 F C -1.390 174.417 175.800 0.012 0.000 1.110 125 F CA -1.900 56.106 58.000 0.010 0.000 1.161 125 F CB 0.535 39.520 39.000 -0.024 0.000 1.115 125 F HN -0.147 nan 8.300 nan 0.000 0.507 126 P HA 0.032 nan 4.420 nan 0.000 0.266 126 P C 0.145 177.498 177.300 0.088 0.000 1.195 126 P CA 0.169 63.330 63.100 0.102 0.000 0.768 126 P CB 0.899 32.645 31.700 0.077 0.000 0.838 127 A N 3.692 126.550 122.820 0.063 0.000 1.972 127 A HA -0.205 4.115 4.320 0.000 0.000 0.219 127 A C 1.517 179.110 177.584 0.014 0.000 1.169 127 A CA 1.908 53.970 52.037 0.042 0.000 0.635 127 A CB -1.059 17.963 19.000 0.036 0.000 0.810 127 A HN 0.708 nan 8.150 nan 0.000 0.446 128 N N -0.003 118.703 118.700 0.010 0.000 2.322 128 N HA 0.197 4.937 4.740 0.000 0.000 0.194 128 N C 0.659 176.149 175.510 -0.033 0.000 1.126 128 N CA 0.563 53.607 53.050 -0.011 0.000 0.845 128 N CB -0.651 37.833 38.487 -0.005 0.000 0.976 128 N HN 0.266 nan 8.380 nan 0.000 0.475 129 G N 0.988 109.768 108.800 -0.032 0.000 2.562 129 G HA2 0.281 4.241 3.960 0.000 0.000 0.275 129 G HA3 0.281 4.241 3.960 0.000 0.000 0.275 129 G C -1.376 173.416 174.900 -0.181 0.000 1.196 129 G CA -1.231 43.815 45.100 -0.090 0.000 0.908 129 G HN 0.005 nan 8.290 nan 0.000 0.524 130 P HA -0.086 nan 4.420 nan 0.000 0.222 130 P C 1.791 178.890 177.300 -0.335 0.000 1.147 130 P CA 0.573 63.451 63.100 -0.370 0.000 0.790 130 P CB 0.229 31.588 31.700 -0.567 0.000 0.780 131 V N 0.065 119.763 119.914 -0.360 0.000 2.273 131 V HA -0.162 3.958 4.120 0.000 0.000 0.242 131 V C 2.618 178.568 176.094 -0.241 0.000 1.035 131 V CA 1.673 63.756 62.300 -0.362 0.000 1.013 131 V CB -1.044 30.378 31.823 -0.669 0.000 0.652 131 V HN 0.008 nan 8.190 nan 0.000 0.452 132 M N -0.474 119.028 119.600 -0.163 0.000 2.394 132 M HA -0.059 4.421 4.480 0.000 0.000 0.264 132 M C 1.868 178.120 176.300 -0.080 0.000 1.073 132 M CA 1.255 56.511 55.300 -0.075 0.000 1.111 132 M CB -1.079 31.518 32.600 -0.006 0.000 1.401 132 M HN 0.418 nan 8.290 nan 0.000 0.448 133 Q N 0.221 119.959 119.800 -0.105 0.000 2.319 133 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 133 Q C -0.320 175.613 176.000 -0.112 0.000 0.896 133 Q CA -0.163 55.583 55.803 -0.094 0.000 0.942 133 Q CB 0.374 29.060 28.738 -0.086 0.000 1.083 133 Q HN 0.381 nan 8.270 nan 0.000 0.510 134 K N 0.802 121.114 120.400 -0.146 0.000 3.419 134 K HA -0.217 4.103 4.320 0.000 0.000 0.272 134 K C -0.109 176.408 176.600 -0.138 0.000 0.973 134 K CA 0.395 56.583 56.287 -0.164 0.000 0.749 134 K CB -0.851 31.555 32.500 -0.157 0.000 1.403 134 K HN 0.251 nan 8.250 nan 0.000 0.456 135 R N 0.308 120.715 120.500 -0.154 0.000 2.546 135 R HA 0.020 4.360 4.340 0.000 0.000 0.320 135 R C 0.468 176.686 176.300 -0.136 0.000 1.021 135 R CA 0.310 56.332 56.100 -0.129 0.000 1.088 135 R CB 0.671 30.893 30.300 -0.129 0.000 1.278 135 R HN 0.425 nan 8.270 nan 0.000 0.557 136 T N -3.229 111.233 114.554 -0.153 0.000 2.909 136 T HA 0.313 4.663 4.350 0.000 0.000 0.286 136 T C 1.142 175.779 174.700 -0.105 0.000 1.002 136 T CA -0.752 61.259 62.100 -0.149 0.000 1.074 136 T CB 2.149 70.898 68.868 -0.199 0.000 0.984 136 T HN -0.208 nan 8.240 nan 0.000 0.495 137 V N 1.627 121.491 119.914 -0.084 0.000 2.743 137 V HA 0.351 4.471 4.120 0.000 0.000 0.237 137 V C 0.617 176.711 176.094 -0.000 0.000 1.113 137 V CA 1.055 63.339 62.300 -0.026 0.000 1.141 137 V CB -0.586 31.228 31.823 -0.015 0.000 0.873 137 V HN 1.169 nan 8.190 nan 0.000 0.486 138 K N -1.835 118.555 120.400 -0.018 0.000 2.711 138 K HA 0.202 4.522 4.320 0.000 0.000 0.294 138 K C -2.154 174.480 176.600 0.058 0.000 1.037 138 K CA -0.856 55.459 56.287 0.047 0.000 0.858 138 K CB 0.509 33.103 32.500 0.156 0.000 1.521 138 K HN 0.017 nan 8.250 nan 0.000 0.386 139 W N 1.722 123.137 121.300 0.191 0.000 2.316 139 W HA 0.270 4.930 4.660 0.000 0.000 0.321 139 W C 0.424 177.047 176.519 0.173 0.000 1.203 139 W CA -0.272 57.179 57.345 0.176 0.000 1.214 139 W CB 0.958 30.514 29.460 0.160 0.000 1.169 139 W HN 0.319 nan 8.180 nan 0.000 0.561 140 E N 2.687 123.129 120.200 0.405 0.000 2.345 140 E HA 0.229 4.579 4.350 0.000 0.000 0.259 140 E C -1.977 174.703 176.600 0.133 0.000 1.117 140 E CA -1.651 54.880 56.400 0.219 0.000 0.913 140 E CB -0.089 29.695 29.700 0.139 0.000 1.057 140 E HN 0.015 nan 8.360 nan 0.000 0.432 141 P HA 0.016 nan 4.420 nan 0.000 0.271 141 P C -0.595 176.684 177.300 -0.034 0.000 1.233 141 P CA 0.161 63.192 63.100 -0.116 0.000 0.789 141 P CB 0.620 32.122 31.700 -0.330 0.000 0.951 142 S N -1.310 114.390 115.700 0.001 0.000 2.656 142 S HA 0.683 5.153 4.470 0.000 0.000 0.273 142 S C -1.245 173.385 174.600 0.050 0.000 1.168 142 S CA -0.650 57.542 58.200 -0.013 0.000 0.817 142 S CB 1.203 64.345 63.200 -0.096 0.000 1.146 142 S HN 0.227 nan 8.310 nan 0.000 0.475 143 T N 1.369 115.947 114.554 0.041 0.000 2.864 143 T HA 0.453 4.803 4.350 0.000 0.000 0.299 143 T C -0.909 173.852 174.700 0.102 0.000 1.011 143 T CA -0.425 61.730 62.100 0.091 0.000 0.975 143 T CB 1.130 70.040 68.868 0.069 0.000 0.962 143 T HN 0.700 nan 8.240 nan 0.000 0.448 144 E N 2.624 122.909 120.200 0.142 0.000 2.283 144 E HA 0.317 4.667 4.350 0.000 0.000 0.278 144 E C -0.735 175.885 176.600 0.033 0.000 1.027 144 E CA -0.773 55.682 56.400 0.091 0.000 0.843 144 E CB 0.546 30.351 29.700 0.175 0.000 1.062 144 E HN 0.146 nan 8.360 nan 0.000 0.401 145 K N 3.675 124.076 120.400 0.001 0.000 2.263 145 K HA 0.344 4.664 4.320 0.000 0.000 0.272 145 K C -1.142 175.295 176.600 -0.272 0.000 1.033 145 K CA -0.368 55.820 56.287 -0.165 0.000 0.884 145 K CB 0.929 33.442 32.500 0.020 0.000 1.107 145 K HN 0.336 nan 8.250 nan 0.000 0.460 146 L N 4.853 125.680 121.223 -0.661 0.000 2.329 146 L HA 0.580 4.920 4.340 0.000 0.000 0.279 146 L C -0.916 175.615 176.870 -0.564 0.000 1.014 146 L CA -0.836 53.657 54.840 -0.577 0.000 0.814 146 L CB 0.710 42.326 42.059 -0.739 0.000 1.257 146 L HN 0.559 nan 8.230 nan 0.000 0.424 147 Y N 0.498 120.562 120.300 -0.393 0.000 2.552 147 Y HA 0.765 5.315 4.550 0.000 0.000 0.337 147 Y C -0.974 174.860 175.900 -0.109 0.000 1.094 147 Y CA -1.638 56.342 58.100 -0.200 0.000 1.028 147 Y CB 0.684 39.136 38.460 -0.013 0.000 1.321 147 Y HN 0.178 nan 8.280 nan 0.000 0.456 148 V N 3.607 123.523 119.914 0.003 0.000 2.649 148 V HA 0.581 4.701 4.120 0.000 0.000 0.292 148 V C -0.130 175.970 176.094 0.009 0.000 1.055 148 V CA -0.389 61.869 62.300 -0.070 0.000 1.023 148 V CB 1.281 33.088 31.823 -0.027 0.000 0.992 148 V HN 0.842 nan 8.190 nan 0.000 0.480 149 R N 2.654 123.122 120.500 -0.053 0.000 2.522 149 R HA 0.307 4.647 4.340 0.000 0.000 0.273 149 R C -1.063 175.227 176.300 -0.017 0.000 1.133 149 R CA -0.472 55.629 56.100 0.003 0.000 0.969 149 R CB 1.133 31.450 30.300 0.029 0.000 1.235 149 R HN 0.769 nan 8.270 nan 0.000 0.433 150 D N 3.221 123.624 120.400 0.005 0.000 2.772 150 D HA -0.183 4.457 4.640 0.000 0.000 0.233 150 D C 0.735 177.036 176.300 0.001 0.000 1.143 150 D CA 2.142 56.143 54.000 0.003 0.000 0.700 150 D CB -1.045 39.755 40.800 -0.000 0.000 1.076 150 D HN 1.085 nan 8.370 nan 0.000 0.430 151 G N -2.289 106.512 108.800 0.001 0.000 2.184 151 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 151 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 151 G C 0.492 175.404 174.900 0.019 0.000 0.975 151 G CA 1.258 46.364 45.100 0.011 0.000 0.642 151 G HN 1.295 nan 8.290 nan 0.000 0.536 152 V N -2.899 117.001 119.914 -0.023 0.000 3.181 152 V HA 0.940 5.060 4.120 0.000 0.000 0.314 152 V C 0.018 175.976 176.094 -0.227 0.000 1.173 152 V CA -1.372 60.895 62.300 -0.055 0.000 1.052 152 V CB 1.992 33.814 31.823 -0.003 0.000 1.123 152 V HN 0.781 nan 8.190 nan 0.000 0.454 153 L N 1.795 122.780 121.223 -0.396 0.000 2.307 153 L HA 0.702 5.042 4.340 0.000 0.000 0.284 153 L C -0.249 176.473 176.870 -0.245 0.000 1.023 153 L CA -0.192 54.368 54.840 -0.466 0.000 0.810 153 L CB 1.271 42.782 42.059 -0.914 0.000 1.231 153 L HN 0.742 nan 8.230 nan 0.000 0.423 154 K N 3.266 123.406 120.400 -0.434 0.000 2.208 154 K HA 0.836 5.156 4.320 0.000 0.000 0.247 154 K C -0.478 175.879 176.600 -0.406 0.000 0.953 154 K CA -0.668 55.302 56.287 -0.529 0.000 0.837 154 K CB 1.964 33.842 32.500 -1.037 0.000 1.131 154 K HN 0.791 nan 8.250 nan 0.000 0.431 155 G N 1.868 110.555 108.800 -0.190 0.000 2.733 155 G HA2 0.413 4.373 3.960 0.000 0.000 0.289 155 G HA3 0.413 4.373 3.960 0.000 0.000 0.289 155 G C -1.405 173.495 174.900 0.000 0.000 1.473 155 G CA -0.469 44.631 45.100 -0.001 0.000 1.123 155 G HN 0.328 nan 8.290 nan 0.000 0.544 156 D N 0.464 120.909 120.400 0.076 0.000 2.481 156 D HA 0.631 5.271 4.640 0.000 0.000 0.244 156 D C -0.787 175.537 176.300 0.040 0.000 1.057 156 D CA -0.388 53.662 54.000 0.084 0.000 0.848 156 D CB 2.817 43.710 40.800 0.154 0.000 1.388 156 D HN 0.390 nan 8.370 nan 0.000 0.475 157 V N 1.800 121.709 119.914 -0.009 0.000 2.851 157 V HA 0.350 4.470 4.120 0.000 0.000 0.307 157 V C -1.374 174.607 176.094 -0.189 0.000 1.129 157 V CA -0.763 61.473 62.300 -0.106 0.000 0.932 157 V CB 2.017 33.721 31.823 -0.198 0.000 1.024 157 V HN 0.484 nan 8.190 nan 0.000 0.426 158 N N 7.225 125.837 118.700 -0.146 0.000 2.415 158 N HA 0.452 5.192 4.740 0.000 0.000 0.246 158 N C -0.425 174.957 175.510 -0.213 0.000 1.078 158 N CA -0.369 52.595 53.050 -0.142 0.000 0.942 158 N CB 0.603 39.045 38.487 -0.074 0.000 1.140 158 N HN 0.549 nan 8.380 nan 0.000 0.501 159 M N 1.778 121.200 119.600 -0.296 0.000 2.598 159 M HA 0.649 5.129 4.480 0.000 0.000 0.317 159 M C -0.372 175.974 176.300 0.077 0.000 1.201 159 M CA -0.824 54.319 55.300 -0.261 0.000 0.971 159 M CB 1.632 33.755 32.600 -0.795 0.000 1.657 159 M HN 0.424 nan 8.290 nan 0.000 0.470 160 A N 2.581 125.578 122.820 0.296 0.000 2.459 160 A HA 0.747 5.067 4.320 0.000 0.000 0.296 160 A C -1.507 176.315 177.584 0.397 0.000 1.039 160 A CA -0.644 51.576 52.037 0.305 0.000 0.698 160 A CB 1.302 20.379 19.000 0.127 0.000 1.261 160 A HN 0.804 nan 8.150 nan 0.000 0.405 161 L N 2.676 124.028 121.223 0.216 0.000 2.282 161 L HA 0.439 4.780 4.340 0.000 0.000 0.288 161 L C 0.856 177.794 176.870 0.113 0.000 1.033 161 L CA -0.496 54.335 54.840 -0.015 0.000 0.807 161 L CB 1.886 43.794 42.059 -0.251 0.000 1.209 161 L HN 0.873 nan 8.230 nan 0.000 0.423 162 S N 4.217 119.944 115.700 0.045 0.000 2.564 162 S HA 0.546 5.016 4.470 0.000 0.000 0.278 162 S C -0.332 174.172 174.600 -0.160 0.000 1.333 162 S CA -0.769 57.303 58.200 -0.214 0.000 1.048 162 S CB 0.828 63.944 63.200 -0.140 0.000 0.900 162 S HN 0.426 nan 8.310 nan 0.000 0.505 163 L N 1.895 122.997 121.223 -0.202 0.000 2.334 163 L HA 0.429 4.769 4.340 0.000 0.000 0.272 163 L C 1.814 178.621 176.870 -0.106 0.000 1.020 163 L CA -0.732 54.031 54.840 -0.127 0.000 0.812 163 L CB 1.080 43.078 42.059 -0.103 0.000 1.264 163 L HN 0.877 nan 8.230 nan 0.000 0.439 164 E N 2.061 122.211 120.200 -0.083 0.000 2.065 164 E HA -0.220 4.130 4.350 0.000 0.000 0.201 164 E C 1.596 178.165 176.600 -0.051 0.000 1.016 164 E CA 1.800 58.165 56.400 -0.058 0.000 0.818 164 E CB 0.019 29.687 29.700 -0.054 0.000 0.749 164 E HN 0.930 nan 8.360 nan 0.000 0.453 165 G N -0.495 108.273 108.800 -0.053 0.000 3.026 165 G HA2 0.345 4.305 3.960 0.000 0.000 0.208 165 G HA3 0.345 4.305 3.960 0.000 0.000 0.208 165 G C 0.372 175.248 174.900 -0.041 0.000 1.169 165 G CA 0.367 45.443 45.100 -0.040 0.000 0.788 165 G HN 0.609 nan 8.290 nan 0.000 0.533 166 G N -2.024 106.739 108.800 -0.062 0.000 2.570 166 G HA2 0.509 4.469 3.960 0.000 0.000 0.686 166 G HA3 0.509 4.469 3.960 0.000 0.000 0.686 166 G C 0.382 175.229 174.900 -0.089 0.000 1.257 166 G CA -0.013 45.045 45.100 -0.070 0.000 0.846 166 G HN 2.135 nan 8.290 nan 0.000 0.627 167 G N -0.415 108.321 108.800 -0.106 0.000 2.760 167 G HA2 0.383 4.343 3.960 0.000 0.000 0.246 167 G HA3 0.383 4.343 3.960 0.000 0.000 0.246 167 G C -0.480 174.266 174.900 -0.257 0.000 1.359 167 G CA 0.765 45.833 45.100 -0.053 0.000 0.861 167 G HN 2.130 nan 8.290 nan 0.000 0.541 168 H N -1.905 117.214 119.070 0.081 0.000 2.865 168 H HA 0.653 5.209 4.556 0.000 0.000 0.372 168 H C -1.143 174.302 175.328 0.196 0.000 1.173 168 H CA -0.405 55.712 56.048 0.116 0.000 1.147 168 H CB 1.922 31.741 29.762 0.096 0.000 1.805 168 H HN 0.770 nan 8.280 nan 0.000 0.553 169 Y N 1.802 122.211 120.300 0.182 0.000 2.338 169 Y HA 0.403 4.953 4.550 0.000 0.000 0.328 169 Y C -0.879 175.158 175.900 0.227 0.000 0.965 169 Y CA -0.988 57.212 58.100 0.166 0.000 1.208 169 Y CB 0.585 39.111 38.460 0.110 0.000 1.132 169 Y HN 0.473 nan 8.280 nan 0.000 0.469 170 R N 4.084 124.596 120.500 0.020 0.000 2.490 170 R HA 0.506 4.846 4.340 0.000 0.000 0.278 170 R C -1.035 175.169 176.300 -0.160 0.000 1.069 170 R CA -0.273 55.809 56.100 -0.030 0.000 1.080 170 R CB 1.234 31.539 30.300 0.009 0.000 1.030 170 R HN 0.784 nan 8.270 nan 0.000 0.491 171 C N 2.098 121.338 119.300 -0.100 0.000 2.686 171 C HA 0.366 4.826 4.460 0.000 0.000 0.318 171 C C -1.503 173.422 174.990 -0.110 0.000 1.160 171 C CA -0.686 58.198 59.018 -0.223 0.000 1.396 171 C CB 1.553 29.064 27.740 -0.382 0.000 1.924 171 C HN 0.702 nan 8.230 nan 0.000 0.471 172 D N 4.151 124.515 120.400 -0.060 0.000 2.303 172 D HA 0.476 5.116 4.640 0.000 0.000 0.236 172 D C -0.699 175.706 176.300 0.175 0.000 1.068 172 D CA 0.040 54.047 54.000 0.011 0.000 0.830 172 D CB 0.970 41.764 40.800 -0.011 0.000 1.109 172 D HN 0.322 nan 8.370 nan 0.000 0.496 173 F N 1.489 121.332 119.950 -0.179 0.000 2.404 173 F HA 0.389 4.916 4.527 0.000 0.000 0.339 173 F C 0.855 176.568 175.800 -0.144 0.000 1.105 173 F CA -0.755 57.130 58.000 -0.191 0.000 1.087 173 F CB 1.199 40.051 39.000 -0.246 0.000 1.143 173 F HN -0.087 nan 8.300 nan 0.000 0.491 174 K N 2.362 122.761 120.400 -0.003 0.000 2.640 174 K HA 0.429 4.749 4.320 0.000 0.000 0.245 174 K C -1.050 175.466 176.600 -0.139 0.000 0.962 174 K CA -0.470 55.790 56.287 -0.046 0.000 0.896 174 K CB 1.918 34.398 32.500 -0.033 0.000 1.147 174 K HN 0.534 nan 8.250 nan 0.000 0.445 175 T N 1.216 115.643 114.554 -0.211 0.000 2.855 175 T HA 0.382 4.732 4.350 0.000 0.000 0.281 175 T C -0.284 174.147 174.700 -0.449 0.000 1.007 175 T CA -0.497 61.366 62.100 -0.394 0.000 1.009 175 T CB 1.676 70.123 68.868 -0.702 0.000 0.983 175 T HN 0.263 nan 8.240 nan 0.000 0.455 176 T N 3.019 117.346 114.554 -0.379 0.000 2.809 176 T HA 0.493 4.844 4.350 0.000 0.000 0.284 176 T C -1.178 173.410 174.700 -0.187 0.000 0.992 176 T CA -0.493 61.456 62.100 -0.252 0.000 0.957 176 T CB 0.292 69.095 68.868 -0.108 0.000 0.942 176 T HN 0.404 nan 8.240 nan 0.000 0.439 177 Y N 2.022 122.374 120.300 0.086 0.000 2.341 177 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 177 Y C 0.661 176.701 175.900 0.232 0.000 1.014 177 Y CA -0.983 57.285 58.100 0.279 0.000 1.111 177 Y CB 1.323 39.946 38.460 0.271 0.000 1.194 177 Y HN 0.337 nan 8.280 nan 0.000 0.462 178 K N 2.497 123.204 120.400 0.512 0.000 2.604 178 K HA 0.678 4.998 4.320 0.000 0.000 0.247 178 K C -0.791 176.008 176.600 0.331 0.000 0.956 178 K CA -0.728 55.773 56.287 0.357 0.000 0.896 178 K CB 1.799 34.415 32.500 0.193 0.000 1.131 178 K HN 0.756 nan 8.250 nan 0.000 0.440 179 A N 2.521 125.472 122.820 0.219 0.000 2.462 179 A HA 0.092 4.412 4.320 0.000 0.000 0.243 179 A C 0.473 178.036 177.584 -0.036 0.000 1.076 179 A CA -0.062 51.930 52.037 -0.076 0.000 0.773 179 A CB 0.236 18.926 19.000 -0.517 0.000 1.010 179 A HN 0.792 nan 8.150 nan 0.000 0.493 180 K N 0.465 120.828 120.400 -0.062 0.000 2.551 180 K HA 0.018 4.338 4.320 0.000 0.000 0.192 180 K C 0.243 176.805 176.600 -0.064 0.000 1.027 180 K CA 0.869 57.127 56.287 -0.048 0.000 1.059 180 K CB -0.232 32.239 32.500 -0.049 0.000 0.831 180 K HN 0.770 nan 8.250 nan 0.000 0.508 181 K N -2.176 118.165 120.400 -0.097 0.000 2.578 181 K HA 0.270 4.590 4.320 0.000 0.000 0.287 181 K C -0.912 175.620 176.600 -0.113 0.000 1.010 181 K CA -0.979 55.255 56.287 -0.089 0.000 0.889 181 K CB 1.253 33.700 32.500 -0.088 0.000 1.514 181 K HN -0.299 nan 8.250 nan 0.000 0.424 182 V N 2.026 121.889 119.914 -0.084 0.000 2.529 182 V HA 0.237 4.357 4.120 0.000 0.000 0.292 182 V C 0.185 176.207 176.094 -0.121 0.000 1.028 182 V CA -0.073 62.177 62.300 -0.082 0.000 1.074 182 V CB 0.453 32.247 31.823 -0.050 0.000 0.958 182 V HN 0.582 nan 8.190 nan 0.000 0.481 183 V N 2.466 122.288 119.914 -0.153 0.000 3.160 183 V HA 0.583 4.703 4.120 0.000 0.000 0.310 183 V C -0.418 175.609 176.094 -0.112 0.000 1.181 183 V CA -1.138 61.048 62.300 -0.191 0.000 1.047 183 V CB 1.827 33.414 31.823 -0.393 0.000 1.068 183 V HN 0.762 nan 8.190 nan 0.000 0.441 184 Q N 1.053 120.793 119.800 -0.099 0.000 2.313 184 Q HA 0.465 4.805 4.340 0.000 0.000 0.266 184 Q C -1.071 174.923 176.000 -0.010 0.000 0.989 184 Q CA -0.327 55.447 55.803 -0.048 0.000 0.890 184 Q CB 0.899 29.606 28.738 -0.051 0.000 1.200 184 Q HN 0.743 nan 8.270 nan 0.000 0.396 185 L N 7.317 128.553 121.223 0.022 0.000 2.305 185 L HA 0.454 4.794 4.340 0.000 0.000 0.281 185 L C -1.787 175.090 176.870 0.011 0.000 1.085 185 L CA -1.955 52.913 54.840 0.047 0.000 0.813 185 L CB 0.746 42.825 42.059 0.033 0.000 1.157 185 L HN 0.629 nan 8.230 nan 0.000 0.436 186 P HA 0.204 nan 4.420 nan 0.000 0.276 186 P C -1.126 176.204 177.300 0.050 0.000 1.252 186 P CA -0.566 62.531 63.100 -0.004 0.000 0.802 186 P CB 1.224 32.903 31.700 -0.035 0.000 1.035 187 D N -0.532 119.910 120.400 0.069 0.000 2.387 187 D HA 0.133 4.773 4.640 0.000 0.000 0.251 187 D C -0.186 176.230 176.300 0.192 0.000 1.141 187 D CA -0.198 53.869 54.000 0.113 0.000 0.987 187 D CB 0.024 40.879 40.800 0.091 0.000 1.116 187 D HN 0.320 nan 8.370 nan 0.000 0.491 188 Y N 2.073 122.394 120.300 0.035 0.000 2.805 188 Y HA -0.040 4.510 4.550 0.000 0.000 0.331 188 Y C 0.759 176.580 175.900 -0.132 0.000 1.241 188 Y CA 0.962 59.026 58.100 -0.061 0.000 1.546 188 Y CB -0.098 38.295 38.460 -0.111 0.000 1.248 188 Y HN 0.341 nan 8.280 nan 0.000 0.559 189 H N 3.635 122.293 119.070 -0.687 0.000 2.928 189 H HA 0.512 5.068 4.556 0.000 0.000 0.285 189 H C -1.927 172.734 175.328 -1.112 0.000 1.438 189 H CA -1.292 54.325 56.048 -0.717 0.000 1.176 189 H CB 0.853 30.452 29.762 -0.271 0.000 1.864 189 H HN 0.480 nan 8.280 nan 0.000 0.567 190 F N -0.665 119.066 119.950 -0.365 0.000 2.603 190 F HA 0.587 5.114 4.527 0.000 0.000 0.317 190 F C -0.522 174.963 175.800 -0.526 0.000 1.066 190 F CA -1.091 56.587 58.000 -0.537 0.000 0.941 190 F CB 2.517 41.096 39.000 -0.703 0.000 1.291 190 F HN 0.271 nan 8.300 nan 0.000 0.472 191 V N 1.522 121.320 119.914 -0.192 0.000 2.524 191 V HA 0.294 4.414 4.120 0.000 0.000 0.297 191 V C -1.151 174.801 176.094 -0.237 0.000 1.035 191 V CA -0.819 61.318 62.300 -0.272 0.000 0.867 191 V CB 1.580 33.197 31.823 -0.345 0.000 1.004 191 V HN 0.605 nan 8.190 nan 0.000 0.426 192 D N 3.597 123.916 120.400 -0.135 0.000 2.304 192 D HA 0.403 5.043 4.640 0.000 0.000 0.250 192 D C -0.169 175.996 176.300 -0.225 0.000 1.107 192 D CA 0.227 54.189 54.000 -0.064 0.000 0.885 192 D CB 0.606 41.402 40.800 -0.006 0.000 1.192 192 D HN 0.512 nan 8.370 nan 0.000 0.436 193 H N 1.084 120.141 119.070 -0.022 0.000 2.747 193 H HA 0.342 4.898 4.556 0.000 0.000 0.371 193 H C -0.774 174.609 175.328 0.093 0.000 1.161 193 H CA -0.500 55.554 56.048 0.010 0.000 1.167 193 H CB 2.097 31.849 29.762 -0.016 0.000 1.732 193 H HN 0.374 nan 8.280 nan 0.000 0.544 194 H N 1.891 121.062 119.070 0.168 0.000 3.162 194 H HA 0.284 4.840 4.556 0.000 0.000 0.309 194 H C -1.414 174.030 175.328 0.194 0.000 1.156 194 H CA -0.433 55.710 56.048 0.158 0.000 1.586 194 H CB 0.228 30.073 29.762 0.139 0.000 1.740 194 H HN 0.584 nan 8.280 nan 0.000 0.525 195 I N 3.580 124.354 120.570 0.341 0.000 2.392 195 I HA 0.386 4.556 4.170 0.000 0.000 0.295 195 I C -0.803 175.434 176.117 0.201 0.000 0.985 195 I CA -0.225 61.212 61.300 0.228 0.000 1.221 195 I CB 0.731 38.867 38.000 0.225 0.000 1.366 195 I HN 0.603 nan 8.210 nan 0.000 0.467 196 E N 7.117 127.401 120.200 0.140 0.000 2.321 196 E HA 0.395 4.745 4.350 0.000 0.000 0.278 196 E C -1.229 175.467 176.600 0.160 0.000 0.902 196 E CA -0.662 55.807 56.400 0.116 0.000 0.758 196 E CB 2.641 32.308 29.700 -0.055 0.000 1.213 196 E HN 0.503 nan 8.360 nan 0.000 0.426 197 I N 3.750 124.428 120.570 0.181 0.000 2.322 197 I HA 0.059 4.229 4.170 0.000 0.000 0.292 197 I C 1.147 177.326 176.117 0.105 0.000 1.060 197 I CA -0.241 61.168 61.300 0.181 0.000 1.309 197 I CB 0.511 38.642 38.000 0.219 0.000 1.415 197 I HN 0.336 nan 8.210 nan 0.000 0.492 198 K N 3.689 124.114 120.400 0.041 0.000 2.167 198 K HA 0.067 4.387 4.320 0.000 0.000 0.203 198 K C 0.508 177.077 176.600 -0.052 0.000 1.052 198 K CA 0.532 56.774 56.287 -0.075 0.000 0.956 198 K CB 0.037 32.372 32.500 -0.275 0.000 0.735 198 K HN 0.749 nan 8.250 nan 0.000 0.451 199 S N -0.284 115.405 115.700 -0.019 0.000 2.567 199 S HA 0.576 5.046 4.470 0.000 0.000 0.270 199 S C -1.204 173.351 174.600 -0.075 0.000 1.152 199 S CA -1.029 57.106 58.200 -0.109 0.000 0.835 199 S CB 1.636 64.764 63.200 -0.120 0.000 1.115 199 S HN 0.447 nan 8.310 nan 0.000 0.459 200 H N -1.552 117.394 119.070 -0.207 0.000 3.060 200 H HA 0.655 5.211 4.556 0.000 0.000 0.330 200 H C -1.719 173.399 175.328 -0.351 0.000 1.305 200 H CA -0.745 55.108 56.048 -0.324 0.000 1.209 200 H CB 0.056 29.506 29.762 -0.520 0.000 1.913 200 H HN 0.654 nan 8.280 nan 0.000 0.534 201 D N 0.601 120.875 120.400 -0.209 0.000 2.387 201 D HA 0.123 4.763 4.640 0.000 0.000 0.251 201 D C 1.219 177.413 176.300 -0.176 0.000 1.141 201 D CA -0.823 53.060 54.000 -0.196 0.000 0.987 201 D CB 1.212 41.934 40.800 -0.130 0.000 1.116 201 D HN 0.744 nan 8.370 nan 0.000 0.491 202 K N -0.411 119.906 120.400 -0.140 0.000 2.052 202 K HA -0.261 4.059 4.320 0.000 0.000 0.215 202 K C 0.710 177.263 176.600 -0.078 0.000 1.053 202 K CA 2.278 58.506 56.287 -0.098 0.000 0.934 202 K CB -0.188 32.275 32.500 -0.062 0.000 0.717 202 K HN 0.643 nan 8.250 nan 0.000 0.450 203 D N -1.942 118.431 120.400 -0.046 0.000 2.368 203 D HA -0.058 4.582 4.640 0.000 0.000 0.218 203 D C -0.438 175.950 176.300 0.145 0.000 1.112 203 D CA -0.295 53.737 54.000 0.053 0.000 0.834 203 D CB -0.285 40.525 40.800 0.017 0.000 0.953 203 D HN 0.391 nan 8.370 nan 0.000 0.505 204 Y N -0.403 119.833 120.300 -0.106 0.000 4.668 204 Y HA -0.318 4.232 4.550 0.000 0.000 0.234 204 Y C 1.802 177.600 175.900 -0.170 0.000 1.056 204 Y CA 0.581 58.544 58.100 -0.229 0.000 2.025 204 Y CB -2.636 35.613 38.460 -0.352 0.000 1.613 204 Y HN 0.023 nan 8.280 nan 0.000 0.653 205 S N -0.358 115.344 115.700 0.004 0.000 2.399 205 S HA -0.094 4.376 4.470 0.000 0.000 0.231 205 S C 0.753 175.350 174.600 -0.006 0.000 1.022 205 S CA 1.250 59.462 58.200 0.020 0.000 0.983 205 S CB -0.056 63.146 63.200 0.004 0.000 0.803 205 S HN 0.473 nan 8.310 nan 0.000 0.480 206 N N 0.720 119.383 118.700 -0.062 0.000 2.346 206 N HA 0.488 5.228 4.740 0.000 0.000 0.289 206 N C -1.551 173.882 175.510 -0.127 0.000 1.027 206 N CA -0.135 52.869 53.050 -0.076 0.000 0.864 206 N CB 2.463 40.912 38.487 -0.064 0.000 1.370 206 N HN -0.094 nan 8.380 nan 0.000 0.481 207 V N 2.069 121.903 119.914 -0.134 0.000 2.760 207 V HA 0.355 4.475 4.120 0.000 0.000 0.309 207 V C -0.252 175.812 176.094 -0.051 0.000 1.077 207 V CA -0.966 61.250 62.300 -0.141 0.000 0.910 207 V CB 2.457 34.068 31.823 -0.353 0.000 1.008 207 V HN 0.641 nan 8.190 nan 0.000 0.424 208 N N 4.007 122.711 118.700 0.008 0.000 2.469 208 N HA 0.463 5.203 4.740 0.000 0.000 0.253 208 N C -1.559 174.049 175.510 0.164 0.000 0.970 208 N CA -0.436 52.656 53.050 0.069 0.000 0.940 208 N CB 1.610 40.145 38.487 0.080 0.000 1.128 208 N HN 0.541 nan 8.380 nan 0.000 0.503 209 L N 3.869 125.191 121.223 0.165 0.000 2.329 209 L HA 0.501 4.841 4.340 0.000 0.000 0.279 209 L C -1.228 175.778 176.870 0.226 0.000 1.014 209 L CA -0.359 54.619 54.840 0.230 0.000 0.814 209 L CB 1.240 43.421 42.059 0.203 0.000 1.257 209 L HN 0.584 nan 8.230 nan 0.000 0.424 210 H N 2.476 121.584 119.070 0.062 0.000 2.690 210 H HA 0.692 5.248 4.556 0.000 0.000 0.368 210 H C -1.215 174.149 175.328 0.060 0.000 1.150 210 H CA -0.704 55.364 56.048 0.033 0.000 1.174 210 H CB 1.844 31.607 29.762 0.002 0.000 1.684 210 H HN 0.600 nan 8.280 nan 0.000 0.538 211 E N 1.227 121.521 120.200 0.157 0.000 2.343 211 E HA 0.234 4.584 4.350 0.000 0.000 0.278 211 E C -1.660 175.073 176.600 0.221 0.000 0.910 211 E CA -0.834 55.675 56.400 0.181 0.000 0.757 211 E CB 1.998 31.804 29.700 0.178 0.000 1.218 211 E HN 0.606 nan 8.360 nan 0.000 0.435 212 H N 1.873 121.020 119.070 0.129 0.000 2.658 212 H HA 0.730 5.287 4.556 0.000 0.000 0.337 212 H C -1.897 173.502 175.328 0.118 0.000 1.009 212 H CA -0.316 55.804 56.048 0.119 0.000 1.231 212 H CB 1.432 31.265 29.762 0.119 0.000 1.508 212 H HN 0.539 nan 8.280 nan 0.000 0.517 213 A N 4.575 127.455 122.820 0.099 0.000 2.422 213 A HA 0.652 4.972 4.320 0.000 0.000 0.302 213 A C -1.111 176.383 177.584 -0.150 0.000 1.041 213 A CA -0.754 51.197 52.037 -0.142 0.000 0.708 213 A CB 1.435 20.351 19.000 -0.140 0.000 1.257 213 A HN 0.756 nan 8.150 nan 0.000 0.414 214 E N 0.690 120.752 120.200 -0.230 0.000 2.292 214 E HA 0.586 4.936 4.350 0.000 0.000 0.272 214 E C -0.539 175.968 176.600 -0.154 0.000 0.881 214 E CA -0.834 55.482 56.400 -0.140 0.000 0.754 214 E CB 2.414 32.060 29.700 -0.090 0.000 1.201 214 E HN 0.889 nan 8.360 nan 0.000 0.425 215 A N 2.406 125.068 122.820 -0.263 0.000 2.293 215 A HA 0.701 5.021 4.320 0.000 0.000 0.302 215 A C -0.764 176.784 177.584 -0.060 0.000 1.119 215 A CA -0.218 51.603 52.037 -0.360 0.000 0.823 215 A CB 0.205 18.579 19.000 -1.044 0.000 1.097 215 A HN 0.804 nan 8.150 nan 0.000 0.491 216 H N -1.541 117.526 119.070 -0.005 0.000 3.014 216 H HA 0.790 5.346 4.556 0.000 0.000 0.337 216 H C -0.564 174.928 175.328 0.273 0.000 1.320 216 H CA -0.238 55.864 56.048 0.090 0.000 1.128 216 H CB 1.114 30.909 29.762 0.055 0.000 1.862 216 H HN 0.907 nan 8.280 nan 0.000 0.536 217 S N -0.514 115.400 115.700 0.358 0.000 2.776 217 S HA 0.348 4.818 4.470 0.000 0.000 0.292 217 S C -0.511 174.295 174.600 0.343 0.000 1.187 217 S CA -1.079 57.349 58.200 0.379 0.000 0.834 217 S CB 1.834 65.161 63.200 0.212 0.000 1.199 217 S HN 0.953 nan 8.310 nan 0.000 0.514 218 E N 0.000 120.388 120.200 0.313 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.531 56.400 0.218 0.000 0.976 218 E CB 0.000 29.816 29.700 0.194 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440