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 1htw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTQYIPD EFSMLRFGKK FAEILLKLHT EKAIMVYLNG DLGAGKTTLT DATA SEQUENCE RGMLQGIGHQ GNVKSPTYTL VEEYNIAGKM IYHFDLYRLA DPEELEFMGI DATA SEQUENCE RDYFNTDSIC LIEWSEKGQG ILPEADILVN IDYYDDARNI ELIAQTNLGK DATA SEQUENCE NIISAFSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 E N 0.816 121.018 120.200 0.004 0.000 2.409 2 E HA 0.401 4.756 4.350 0.009 0.000 0.257 2 E C -1.005 175.590 176.600 -0.007 0.000 1.150 2 E CA 0.253 56.655 56.400 0.003 0.000 0.942 2 E CB 1.100 30.810 29.700 0.017 0.000 0.979 2 E HN 0.365 nan 8.360 nan 0.000 0.447 3 S N 0.605 116.294 115.700 -0.018 0.000 2.599 3 S HA 0.585 5.060 4.470 0.009 0.000 0.287 3 S C -1.647 172.917 174.600 -0.060 0.000 1.105 3 S CA -0.764 57.410 58.200 -0.042 0.000 0.899 3 S CB 1.074 64.247 63.200 -0.045 0.000 1.100 3 S HN 0.340 nan 8.310 nan 0.000 0.482 4 L N 2.461 123.619 121.223 -0.108 0.000 2.385 4 L HA 0.775 5.120 4.340 0.009 0.000 0.273 4 L C -0.570 176.207 176.870 -0.156 0.000 0.990 4 L CA 0.100 54.854 54.840 -0.144 0.000 0.821 4 L CB 2.085 43.987 42.059 -0.261 0.000 1.279 4 L HN 0.610 nan 8.230 nan 0.000 0.412 5 T N 3.376 117.855 114.554 -0.125 0.000 2.792 5 T HA 0.633 4.989 4.350 0.009 0.000 0.280 5 T C -1.136 173.489 174.700 -0.125 0.000 0.990 5 T CA -0.300 61.725 62.100 -0.126 0.000 0.960 5 T CB 0.862 69.675 68.868 -0.091 0.000 0.939 5 T HN 0.765 nan 8.240 nan 0.000 0.439 6 Q N 4.025 123.721 119.800 -0.175 0.000 2.274 6 Q HA 0.412 4.757 4.340 0.009 0.000 0.268 6 Q C -1.888 174.046 176.000 -0.110 0.000 1.015 6 Q CA -0.802 54.902 55.803 -0.165 0.000 0.775 6 Q CB 1.028 29.544 28.738 -0.371 0.000 1.256 6 Q HN 0.751 nan 8.270 nan 0.000 0.442 7 Y N 5.194 125.406 120.300 -0.147 0.000 2.359 7 Y HA 0.441 4.996 4.550 0.009 0.000 0.330 7 Y C -0.804 175.033 175.900 -0.104 0.000 1.143 7 Y CA -0.587 57.442 58.100 -0.117 0.000 1.318 7 Y CB 0.710 39.122 38.460 -0.080 0.000 1.234 7 Y HN 0.608 nan 8.280 nan 0.000 0.522 8 I N 9.976 130.271 120.570 -0.458 0.000 2.502 8 I HA 0.196 4.371 4.170 0.009 0.000 0.276 8 I C -1.913 173.844 176.117 -0.600 0.000 1.057 8 I CA -2.439 58.603 61.300 -0.430 0.000 1.163 8 I CB 1.317 39.166 38.000 -0.251 0.000 1.288 8 I HN 0.534 nan 8.210 nan 0.000 0.479 9 P HA -0.062 nan 4.420 nan 0.000 0.223 9 P C -0.432 176.747 177.300 -0.202 0.000 1.151 9 P CA 1.166 63.906 63.100 -0.599 0.000 0.787 9 P CB 0.321 31.765 31.700 -0.427 0.000 0.788 10 D N -3.445 116.883 120.400 -0.120 0.000 2.692 10 D HA 0.062 4.707 4.640 0.009 0.000 0.290 10 D C 0.622 176.924 176.300 0.004 0.000 1.281 10 D CA -0.803 53.184 54.000 -0.020 0.000 0.804 10 D CB 0.209 41.031 40.800 0.036 0.000 1.331 10 D HN -0.225 nan 8.370 nan 0.000 0.432 11 E N -0.817 119.385 120.200 0.003 0.000 2.160 11 E HA -0.169 4.186 4.350 0.009 0.000 0.195 11 E C 1.044 177.644 176.600 -0.000 0.000 0.991 11 E CA 1.014 57.396 56.400 -0.029 0.000 0.810 11 E CB -0.112 29.535 29.700 -0.088 0.000 0.742 11 E HN 0.398 nan 8.360 nan 0.000 0.466 12 F N 0.681 120.629 119.950 -0.003 0.000 2.171 12 F HA -0.157 4.377 4.527 0.011 0.000 0.300 12 F C 2.604 178.413 175.800 0.014 0.000 1.090 12 F CA 1.277 59.281 58.000 0.006 0.000 1.293 12 F CB -0.329 38.673 39.000 0.003 0.000 1.013 12 F HN -0.005 nan 8.300 nan 0.000 0.486 13 S N -0.559 115.261 115.700 0.200 0.000 2.402 13 S HA -0.201 4.275 4.470 0.009 0.000 0.229 13 S C 1.958 176.632 174.600 0.124 0.000 1.021 13 S CA 1.129 59.399 58.200 0.116 0.000 0.974 13 S CB -0.301 62.902 63.200 0.005 0.000 0.800 13 S HN 0.302 nan 8.310 nan 0.000 0.484 14 M N 1.673 121.326 119.600 0.088 0.000 2.132 14 M HA 0.086 4.571 4.480 0.009 0.000 0.263 14 M C 1.615 178.015 176.300 0.167 0.000 1.065 14 M CA 1.501 56.860 55.300 0.099 0.000 1.122 14 M CB -0.619 32.006 32.600 0.041 0.000 1.365 14 M HN 0.227 nan 8.290 nan 0.000 0.411 15 L N -1.006 120.294 121.223 0.128 0.000 2.093 15 L HA -0.162 4.183 4.340 0.009 0.000 0.208 15 L C 2.659 179.621 176.870 0.153 0.000 1.085 15 L CA 1.419 56.332 54.840 0.122 0.000 0.755 15 L CB -0.789 41.323 42.059 0.088 0.000 0.904 15 L HN 0.337 nan 8.230 nan 0.000 0.435 16 R N -0.012 120.596 120.500 0.179 0.000 2.081 16 R HA -0.223 4.122 4.340 0.009 0.000 0.235 16 R C 2.375 178.774 176.300 0.164 0.000 1.131 16 R CA 1.655 57.845 56.100 0.151 0.000 0.960 16 R CB -0.330 30.055 30.300 0.142 0.000 0.856 16 R HN 0.234 nan 8.270 nan 0.000 0.436 17 F N 0.601 120.609 119.950 0.096 0.000 2.186 17 F HA 0.056 4.587 4.527 0.008 0.000 0.299 17 F C 1.978 177.893 175.800 0.191 0.000 1.090 17 F CA 1.686 59.764 58.000 0.130 0.000 1.307 17 F CB -0.504 38.537 39.000 0.069 0.000 1.019 17 F HN 0.105 nan 8.300 nan 0.000 0.489 18 G N 0.171 109.133 108.800 0.271 0.000 2.418 18 G HA2 -0.317 3.649 3.960 0.009 0.000 0.217 18 G HA3 -0.317 3.649 3.960 0.009 0.000 0.217 18 G C 1.723 176.665 174.900 0.069 0.000 1.158 18 G CA 0.908 46.133 45.100 0.207 0.000 0.771 18 G HN 0.391 nan 8.290 nan 0.000 0.545 19 K N 0.629 121.053 120.400 0.039 0.000 2.026 19 K HA -0.088 4.237 4.320 0.009 0.000 0.208 19 K C 2.406 178.975 176.600 -0.051 0.000 1.048 19 K CA 1.588 57.870 56.287 -0.008 0.000 0.929 19 K CB -0.229 32.276 32.500 0.008 0.000 0.713 19 K HN 0.292 nan 8.250 nan 0.000 0.439 20 K N -0.257 120.100 120.400 -0.072 0.000 2.057 20 K HA -0.180 4.145 4.320 0.009 0.000 0.207 20 K C 2.091 178.583 176.600 -0.179 0.000 1.049 20 K CA 1.350 57.553 56.287 -0.139 0.000 0.931 20 K CB -0.275 32.143 32.500 -0.137 0.000 0.714 20 K HN 0.129 nan 8.250 nan 0.000 0.440 21 F N 1.513 121.250 119.950 -0.354 0.000 2.134 21 F HA -0.063 4.469 4.527 0.008 0.000 0.299 21 F C 2.023 177.732 175.800 -0.152 0.000 1.097 21 F CA 1.247 59.109 58.000 -0.229 0.000 1.264 21 F CB -0.840 38.085 39.000 -0.125 0.000 1.001 21 F HN 0.107 nan 8.300 nan 0.000 0.479 22 A N 0.068 122.786 122.820 -0.170 0.000 1.930 22 A HA -0.123 4.202 4.320 0.009 0.000 0.217 22 A C 2.145 179.614 177.584 -0.192 0.000 1.175 22 A CA 1.458 53.341 52.037 -0.256 0.000 0.627 22 A CB -0.654 18.243 19.000 -0.171 0.000 0.815 22 A HN 0.414 nan 8.150 nan 0.000 0.443 23 E N 0.040 120.148 120.200 -0.152 0.000 2.110 23 E HA -0.158 4.197 4.350 0.009 0.000 0.193 23 E C 1.960 178.468 176.600 -0.154 0.000 0.988 23 E CA 1.087 57.404 56.400 -0.137 0.000 0.804 23 E CB -0.364 29.265 29.700 -0.118 0.000 0.745 23 E HN 0.734 nan 8.360 nan 0.000 0.458 24 I N 1.018 121.469 120.570 -0.199 0.000 2.226 24 I HA -0.273 3.903 4.170 0.009 0.000 0.245 24 I C 2.455 178.488 176.117 -0.139 0.000 1.100 24 I CA 0.865 62.046 61.300 -0.198 0.000 1.374 24 I CB -0.255 37.556 38.000 -0.315 0.000 1.057 24 I HN 0.058 nan 8.210 nan 0.000 0.413 25 L N 0.067 121.188 121.223 -0.169 0.000 2.083 25 L HA -0.224 4.121 4.340 0.009 0.000 0.209 25 L C 2.503 179.320 176.870 -0.088 0.000 1.083 25 L CA 1.302 56.060 54.840 -0.138 0.000 0.752 25 L CB -0.596 41.323 42.059 -0.234 0.000 0.899 25 L HN 0.303 nan 8.230 nan 0.000 0.433 26 L N -0.546 120.614 121.223 -0.106 0.000 2.072 26 L HA -0.143 4.202 4.340 0.009 0.000 0.205 26 L C 2.688 179.513 176.870 -0.075 0.000 1.079 26 L CA 0.904 55.692 54.840 -0.087 0.000 0.752 26 L CB -0.428 41.565 42.059 -0.110 0.000 0.906 26 L HN 0.181 nan 8.230 nan 0.000 0.436 27 K N 0.372 120.726 120.400 -0.076 0.000 2.211 27 K HA -0.050 4.276 4.320 0.009 0.000 0.203 27 K C 2.035 178.638 176.600 0.005 0.000 1.050 27 K CA 1.016 57.270 56.287 -0.055 0.000 0.945 27 K CB -0.316 32.145 32.500 -0.066 0.000 0.732 27 K HN 0.310 nan 8.250 nan 0.000 0.451 28 L N -0.449 120.780 121.223 0.010 0.000 2.275 28 L HA -0.091 4.254 4.340 0.009 0.000 0.215 28 L C 0.619 177.558 176.870 0.115 0.000 1.119 28 L CA 0.545 55.411 54.840 0.043 0.000 0.790 28 L CB -0.669 41.404 42.059 0.023 0.000 0.919 28 L HN 0.477 nan 8.230 nan 0.000 0.443 29 H N 1.064 120.124 119.070 -0.017 0.000 2.592 29 H HA -0.157 4.405 4.556 0.009 0.000 0.323 29 H C 0.096 175.426 175.328 0.003 0.000 1.117 29 H CA -0.092 55.952 56.048 -0.007 0.000 1.120 29 H CB -0.520 29.237 29.762 -0.008 0.000 1.561 29 H HN 0.436 nan 8.280 nan 0.000 0.409 30 T N -2.300 112.303 114.554 0.083 0.000 2.913 30 T HA 0.126 4.481 4.350 0.009 0.000 0.287 30 T C 1.092 175.794 174.700 0.003 0.000 1.008 30 T CA -0.208 61.903 62.100 0.018 0.000 1.067 30 T CB 2.094 70.983 68.868 0.035 0.000 0.996 30 T HN 0.584 nan 8.240 nan 0.000 0.513 31 E N 1.087 121.274 120.200 -0.021 0.000 2.216 31 E HA -0.035 4.320 4.350 0.009 0.000 0.192 31 E C 0.674 177.296 176.600 0.037 0.000 0.988 31 E CA 0.302 56.700 56.400 -0.004 0.000 0.834 31 E CB 0.114 29.804 29.700 -0.016 0.000 0.772 31 E HN 0.758 nan 8.360 nan 0.000 0.479 32 K N 0.201 120.625 120.400 0.039 0.000 2.118 32 K HA 0.464 4.789 4.320 0.009 0.000 0.264 32 K C -0.523 176.128 176.600 0.085 0.000 1.000 32 K CA -0.308 56.014 56.287 0.059 0.000 0.929 32 K CB 1.504 34.030 32.500 0.044 0.000 1.021 32 K HN -0.040 nan 8.250 nan 0.000 0.463 33 A N 3.746 126.636 122.820 0.117 0.000 2.477 33 A HA 0.255 4.580 4.320 0.009 0.000 0.246 33 A C 0.006 177.664 177.584 0.123 0.000 1.078 33 A CA -0.651 51.484 52.037 0.162 0.000 0.770 33 A CB -0.275 18.871 19.000 0.244 0.000 1.011 33 A HN 0.736 nan 8.150 nan 0.000 0.494 34 I N 3.661 124.304 120.570 0.121 0.000 2.325 34 I HA 0.150 4.325 4.170 0.009 0.000 0.291 34 I C -0.141 176.039 176.117 0.105 0.000 1.019 34 I CA -0.141 61.209 61.300 0.083 0.000 1.302 34 I CB 0.967 38.999 38.000 0.053 0.000 1.401 34 I HN 0.520 nan 8.210 nan 0.000 0.485 35 M N 7.088 126.728 119.600 0.066 0.000 2.113 35 M HA 0.379 4.864 4.480 0.009 0.000 0.352 35 M C -0.635 175.716 176.300 0.086 0.000 1.170 35 M CA -0.576 54.773 55.300 0.080 0.000 1.053 35 M CB 1.268 33.862 32.600 -0.011 0.000 1.601 35 M HN 0.197 nan 8.290 nan 0.000 0.459 36 V N 5.092 125.130 119.914 0.207 0.000 2.407 36 V HA 0.368 4.493 4.120 0.009 0.000 0.291 36 V C -0.988 175.353 176.094 0.411 0.000 1.018 36 V CA -0.740 61.709 62.300 0.249 0.000 0.842 36 V CB 1.532 33.501 31.823 0.243 0.000 0.996 36 V HN 0.534 nan 8.190 nan 0.000 0.426 37 Y N 5.032 125.399 120.300 0.111 0.000 2.341 37 Y HA 0.554 5.110 4.550 0.009 0.000 0.340 37 Y C 0.129 176.085 175.900 0.092 0.000 0.997 37 Y CA -1.573 56.578 58.100 0.085 0.000 1.149 37 Y CB 1.383 39.868 38.460 0.041 0.000 1.171 37 Y HN 0.444 nan 8.280 nan 0.000 0.494 38 L N 5.562 126.922 121.223 0.228 0.000 2.262 38 L HA 0.428 4.774 4.340 0.009 0.000 0.288 38 L C -0.310 176.588 176.870 0.047 0.000 1.035 38 L CA -0.397 54.534 54.840 0.151 0.000 0.820 38 L CB 0.498 42.656 42.059 0.164 0.000 1.204 38 L HN 0.547 nan 8.230 nan 0.000 0.424 39 N N 2.483 121.194 118.700 0.017 0.000 2.335 39 N HA 0.845 5.590 4.740 0.009 0.000 0.304 39 N C -0.210 175.260 175.510 -0.068 0.000 1.135 39 N CA -0.458 52.553 53.050 -0.065 0.000 0.817 39 N CB 2.542 41.010 38.487 -0.032 0.000 1.294 39 N HN 0.729 nan 8.380 nan 0.000 0.497 40 G N 0.617 109.340 108.800 -0.128 0.000 2.329 40 G HA2 0.019 3.985 3.960 0.009 0.000 0.308 40 G HA3 0.019 3.985 3.960 0.009 0.000 0.308 40 G C -1.602 173.225 174.900 -0.122 0.000 1.587 40 G CA -0.851 44.212 45.100 -0.063 0.000 0.978 40 G HN 0.359 nan 8.290 nan 0.000 0.685 41 D N -0.519 119.868 120.400 -0.023 0.000 2.354 41 D HA 0.294 4.940 4.640 0.009 0.000 0.238 41 D C 1.042 177.257 176.300 -0.141 0.000 1.250 41 D CA -0.165 53.795 54.000 -0.067 0.000 0.911 41 D CB 0.814 41.651 40.800 0.062 0.000 1.163 41 D HN 0.479 nan 8.370 nan 0.000 0.456 42 L N 0.759 121.920 121.223 -0.104 0.000 2.601 42 L HA 0.211 4.556 4.340 0.009 0.000 0.277 42 L C 1.429 178.189 176.870 -0.184 0.000 1.219 42 L CA 1.443 56.224 54.840 -0.098 0.000 0.915 42 L CB -0.258 41.770 42.059 -0.051 0.000 1.160 42 L HN 0.681 nan 8.230 nan 0.000 0.494 43 G N 2.729 111.428 108.800 -0.169 0.000 2.176 43 G HA2 -0.301 3.664 3.960 0.009 0.000 0.253 43 G HA3 -0.301 3.664 3.960 0.009 0.000 0.253 43 G C 0.963 175.689 174.900 -0.290 0.000 0.979 43 G CA 0.429 45.402 45.100 -0.212 0.000 0.641 43 G HN 1.251 nan 8.290 nan 0.000 0.530 44 A N -0.198 122.439 122.820 -0.304 0.000 1.972 44 A HA 0.459 4.784 4.320 0.009 0.000 0.219 44 A C 2.608 180.142 177.584 -0.083 0.000 1.169 44 A CA 2.577 54.478 52.037 -0.227 0.000 0.635 44 A CB -0.394 18.562 19.000 -0.074 0.000 0.810 44 A HN 2.517 nan 8.150 nan 0.000 0.446 45 G N -1.680 107.082 108.800 -0.064 0.000 2.155 45 G HA2 -0.134 3.832 3.960 0.009 0.000 0.130 45 G HA3 -0.134 3.832 3.960 0.009 0.000 0.130 45 G C 0.676 175.581 174.900 0.008 0.000 1.027 45 G CA 0.441 45.526 45.100 -0.024 0.000 0.705 45 G HN 0.426 nan 8.290 nan 0.000 0.496 46 K N -0.114 120.296 120.400 0.016 0.000 2.026 46 K HA -0.030 4.295 4.320 0.009 0.000 0.208 46 K C 2.482 179.126 176.600 0.074 0.000 1.048 46 K CA 1.846 58.166 56.287 0.057 0.000 0.929 46 K CB -0.259 32.279 32.500 0.064 0.000 0.713 46 K HN 0.252 nan 8.250 nan 0.000 0.439 47 T N 0.743 115.347 114.554 0.083 0.000 2.867 47 T HA -0.096 4.259 4.350 0.009 0.000 0.268 47 T C 1.888 176.597 174.700 0.015 0.000 1.057 47 T CA 1.554 63.701 62.100 0.079 0.000 1.136 47 T CB -0.260 68.690 68.868 0.136 0.000 0.874 47 T HN 0.260 nan 8.240 nan 0.000 0.466 48 T N 2.261 116.822 114.554 0.012 0.000 2.821 48 T HA 0.007 4.363 4.350 0.009 0.000 0.267 48 T C 1.840 176.545 174.700 0.010 0.000 1.046 48 T CA 0.617 62.717 62.100 -0.001 0.000 1.139 48 T CB -0.328 68.535 68.868 -0.008 0.000 0.871 48 T HN 0.136 nan 8.240 nan 0.000 0.454 49 L N 1.214 122.458 121.223 0.035 0.000 2.056 49 L HA -0.008 4.337 4.340 0.009 0.000 0.207 49 L C 2.418 179.315 176.870 0.044 0.000 1.078 49 L CA 1.839 56.730 54.840 0.086 0.000 0.749 49 L CB -1.348 40.790 42.059 0.132 0.000 0.901 49 L HN 0.127 nan 8.230 nan 0.000 0.433 50 T N -0.043 114.494 114.554 -0.027 0.000 2.720 50 T HA -0.251 4.104 4.350 0.009 0.000 0.268 50 T C 1.977 176.559 174.700 -0.197 0.000 1.037 50 T CA 1.798 63.793 62.100 -0.175 0.000 1.144 50 T CB -0.291 68.325 68.868 -0.420 0.000 0.864 50 T HN 0.392 nan 8.240 nan 0.000 0.444 51 R N 0.616 121.034 120.500 -0.137 0.000 2.091 51 R HA -0.089 4.256 4.340 0.009 0.000 0.238 51 R C 2.675 178.938 176.300 -0.063 0.000 1.136 51 R CA 1.768 57.807 56.100 -0.102 0.000 0.959 51 R CB -0.767 29.505 30.300 -0.047 0.000 0.856 51 R HN 0.438 nan 8.270 nan 0.000 0.437 52 G N 0.703 109.492 108.800 -0.019 0.000 2.422 52 G HA2 -0.254 3.711 3.960 0.009 0.000 0.218 52 G HA3 -0.254 3.711 3.960 0.009 0.000 0.218 52 G C 1.458 176.355 174.900 -0.004 0.000 1.146 52 G CA 0.903 46.013 45.100 0.016 0.000 0.769 52 G HN 0.264 nan 8.290 nan 0.000 0.547 53 M N -0.222 119.364 119.600 -0.022 0.000 2.086 53 M HA 0.077 4.563 4.480 0.009 0.000 0.261 53 M C 2.573 178.801 176.300 -0.119 0.000 1.067 53 M CA 1.199 56.462 55.300 -0.063 0.000 1.116 53 M CB -0.382 32.170 32.600 -0.079 0.000 1.348 53 M HN 0.137 nan 8.290 nan 0.000 0.407 54 L N -0.583 120.529 121.223 -0.184 0.000 2.068 54 L HA -0.169 4.176 4.340 0.009 0.000 0.204 54 L C 2.501 179.319 176.870 -0.087 0.000 1.076 54 L CA 1.211 55.908 54.840 -0.238 0.000 0.753 54 L CB -0.661 41.084 42.059 -0.522 0.000 0.910 54 L HN 0.349 nan 8.230 nan 0.000 0.439 55 Q N -0.114 119.666 119.800 -0.033 0.000 2.224 55 Q HA -0.100 4.246 4.340 0.009 0.000 0.203 55 Q C 2.278 178.283 176.000 0.007 0.000 0.970 55 Q CA 1.191 57.011 55.803 0.028 0.000 0.865 55 Q CB -0.299 28.460 28.738 0.034 0.000 0.922 55 Q HN 0.594 nan 8.270 nan 0.000 0.445 56 G N 1.782 110.575 108.800 -0.010 0.000 2.422 56 G HA2 -0.184 3.781 3.960 0.009 0.000 0.218 56 G HA3 -0.184 3.781 3.960 0.009 0.000 0.218 56 G C 1.408 176.295 174.900 -0.022 0.000 1.140 56 G CA 0.726 45.822 45.100 -0.007 0.000 0.775 56 G HN 0.496 nan 8.290 nan 0.000 0.545 57 I N -3.182 117.366 120.570 -0.037 0.000 3.861 57 I HA 0.562 4.737 4.170 0.009 0.000 0.329 57 I C 1.344 177.447 176.117 -0.023 0.000 1.321 57 I CA 0.370 61.644 61.300 -0.043 0.000 1.126 57 I CB 0.307 38.266 38.000 -0.068 0.000 1.018 57 I HN 0.163 nan 8.210 nan 0.000 0.407 58 G N 1.146 109.944 108.800 -0.004 0.000 2.229 58 G HA2 -0.267 3.698 3.960 0.009 0.000 0.189 58 G HA3 -0.267 3.698 3.960 0.009 0.000 0.189 58 G C 0.213 175.132 174.900 0.031 0.000 1.000 58 G CA -0.006 45.097 45.100 0.005 0.000 0.663 58 G HN 0.655 nan 8.290 nan 0.000 0.493 59 H N 2.090 121.136 119.070 -0.039 0.000 3.070 59 H HA 0.492 5.052 4.556 0.007 0.000 0.313 59 H C 0.464 175.793 175.328 0.002 0.000 0.997 59 H CA 1.100 57.141 56.048 -0.012 0.000 1.438 59 H CB 0.406 30.144 29.762 -0.040 0.000 1.455 59 H HN 0.424 nan 8.280 nan 0.000 0.575 60 Q N 4.010 123.475 119.800 -0.559 0.000 2.333 60 Q HA 0.539 4.884 4.340 0.009 0.000 0.265 60 Q C -0.200 175.473 176.000 -0.544 0.000 0.989 60 Q CA -0.416 55.155 55.803 -0.386 0.000 0.842 60 Q CB 2.185 30.802 28.738 -0.201 0.000 1.262 60 Q HN 1.046 nan 8.270 nan 0.000 0.451 61 G N 2.167 110.810 108.800 -0.262 0.000 2.357 61 G HA2 -0.132 3.833 3.960 0.009 0.000 0.643 61 G HA3 -0.132 3.833 3.960 0.009 0.000 0.643 61 G C -1.308 173.661 174.900 0.114 0.000 1.358 61 G CA -1.188 43.856 45.100 -0.094 0.000 0.986 61 G HN 0.650 nan 8.290 nan 0.000 0.620 62 N N -1.022 117.768 118.700 0.150 0.000 2.479 62 N HA 0.324 5.070 4.740 0.009 0.000 0.257 62 N C -0.348 175.319 175.510 0.261 0.000 1.232 62 N CA -0.202 52.945 53.050 0.161 0.000 0.920 62 N CB 1.984 40.536 38.487 0.108 0.000 1.105 62 N HN 0.299 nan 8.380 nan 0.000 0.444 63 V N 2.133 122.159 119.914 0.185 0.000 2.277 63 V HA 0.125 4.250 4.120 0.009 0.000 0.269 63 V C 0.271 176.470 176.094 0.174 0.000 1.036 63 V CA -0.510 61.901 62.300 0.185 0.000 0.821 63 V CB 0.410 32.257 31.823 0.041 0.000 1.052 63 V HN 0.572 nan 8.190 nan 0.000 0.462 64 K N 3.300 123.818 120.400 0.197 0.000 2.234 64 K HA 0.395 4.720 4.320 0.009 0.000 0.277 64 K C 0.385 177.079 176.600 0.157 0.000 1.038 64 K CA -0.148 56.223 56.287 0.140 0.000 0.888 64 K CB 1.071 33.628 32.500 0.096 0.000 1.091 64 K HN 0.608 nan 8.250 nan 0.000 0.467 65 S N 4.836 120.617 115.700 0.134 0.000 2.549 65 S HA 0.138 4.613 4.470 0.009 0.000 0.286 65 S C -1.950 172.638 174.600 -0.021 0.000 1.314 65 S CA -1.119 57.129 58.200 0.079 0.000 1.062 65 S CB 0.432 63.676 63.200 0.074 0.000 0.865 65 S HN 0.540 nan 8.310 nan 0.000 0.498 66 P HA 0.183 nan 4.420 nan 0.000 0.225 66 P C 0.725 177.973 177.300 -0.087 0.000 1.813 66 P CA -0.383 62.672 63.100 -0.075 0.000 1.013 66 P CB -0.264 31.372 31.700 -0.108 0.000 1.961 67 T N -0.441 114.024 114.554 -0.148 0.000 2.665 67 T HA -0.202 4.153 4.350 0.009 0.000 0.268 67 T C 1.034 175.533 174.700 -0.336 0.000 1.035 67 T CA 1.827 63.746 62.100 -0.302 0.000 1.151 67 T CB -0.743 67.791 68.868 -0.557 0.000 0.862 67 T HN 0.256 nan 8.240 nan 0.000 0.438 68 Y N 1.065 121.364 120.300 -0.001 0.000 2.524 68 Y HA 0.183 4.734 4.550 0.002 0.000 0.270 68 Y C 2.921 178.814 175.900 -0.012 0.000 1.094 68 Y CA 0.494 58.587 58.100 -0.013 0.000 1.276 68 Y CB -0.596 37.855 38.460 -0.015 0.000 1.130 68 Y HN 0.322 nan 8.280 nan 0.000 0.536 69 T N -3.228 111.401 114.554 0.125 0.000 3.043 69 T HA 0.035 4.390 4.350 0.009 0.000 0.263 69 T C 1.212 175.936 174.700 0.041 0.000 1.094 69 T CA 0.829 62.970 62.100 0.068 0.000 1.127 69 T CB -0.054 68.838 68.868 0.041 0.000 0.905 69 T HN 0.101 nan 8.240 nan 0.000 0.490 70 L N -1.206 120.032 121.223 0.025 0.000 3.570 70 L HA -0.110 4.235 4.340 0.009 0.000 0.382 70 L C 0.333 177.202 176.870 -0.002 0.000 0.698 70 L CA 1.288 56.160 54.840 0.053 0.000 2.990 70 L CB -1.644 40.486 42.059 0.118 0.000 0.731 70 L HN 0.496 nan 8.230 nan 0.000 0.725 71 V N -0.234 119.626 119.914 -0.090 0.000 2.760 71 V HA 0.753 4.878 4.120 0.009 0.000 0.309 71 V C -0.640 175.339 176.094 -0.192 0.000 1.077 71 V CA -0.349 61.760 62.300 -0.317 0.000 0.910 71 V CB 2.142 33.653 31.823 -0.520 0.000 1.008 71 V HN 0.305 nan 8.190 nan 0.000 0.424 72 E N 4.186 124.274 120.200 -0.187 0.000 2.187 72 E HA 0.459 4.815 4.350 0.009 0.000 0.268 72 E C -0.732 175.746 176.600 -0.204 0.000 0.896 72 E CA -0.429 55.874 56.400 -0.161 0.000 0.766 72 E CB 1.692 31.335 29.700 -0.095 0.000 1.142 72 E HN 0.834 nan 8.360 nan 0.000 0.408 73 E N 4.050 124.061 120.200 -0.315 0.000 2.175 73 E HA 0.258 4.614 4.350 0.009 0.000 0.278 73 E C -1.254 175.002 176.600 -0.573 0.000 0.969 73 E CA -0.615 55.533 56.400 -0.420 0.000 0.796 73 E CB 0.625 30.177 29.700 -0.246 0.000 1.104 73 E HN 0.469 nan 8.360 nan 0.000 0.395 74 Y N 2.647 122.682 120.300 -0.443 0.000 2.429 74 Y HA 0.308 4.862 4.550 0.007 0.000 0.342 74 Y C 0.165 175.893 175.900 -0.287 0.000 1.004 74 Y CA -1.080 56.829 58.100 -0.320 0.000 1.075 74 Y CB 1.765 40.026 38.460 -0.332 0.000 1.214 74 Y HN 0.509 nan 8.280 nan 0.000 0.455 75 N N 3.535 122.228 118.700 -0.013 0.000 2.564 75 N HA 0.262 5.007 4.740 0.009 0.000 0.248 75 N C -1.875 173.657 175.510 0.038 0.000 0.986 75 N CA -0.283 52.755 53.050 -0.021 0.000 0.921 75 N CB 0.465 38.935 38.487 -0.027 0.000 1.136 75 N HN 0.480 nan 8.380 nan 0.000 0.509 76 I N 2.925 123.505 120.570 0.016 0.000 2.337 76 I HA 0.286 4.462 4.170 0.009 0.000 0.285 76 I C 1.069 177.185 176.117 -0.001 0.000 1.041 76 I CA -0.721 60.595 61.300 0.027 0.000 1.199 76 I CB -0.039 37.963 38.000 0.002 0.000 1.370 76 I HN 0.625 nan 8.210 nan 0.000 0.470 77 A N 5.037 127.860 122.820 0.005 0.000 2.799 77 A HA -0.095 4.230 4.320 0.009 0.000 0.287 77 A C 1.536 179.113 177.584 -0.012 0.000 1.484 77 A CA 1.435 53.467 52.037 -0.008 0.000 0.813 77 A CB -1.779 17.209 19.000 -0.020 0.000 1.009 77 A HN 1.895 nan 8.150 nan 0.000 0.545 78 G N -2.167 106.630 108.800 -0.005 0.000 2.234 78 G HA2 -0.145 3.821 3.960 0.009 0.000 0.235 78 G HA3 -0.145 3.821 3.960 0.009 0.000 0.235 78 G C 0.142 175.041 174.900 -0.002 0.000 0.997 78 G CA 0.984 46.083 45.100 -0.002 0.000 0.623 78 G HN 1.723 nan 8.290 nan 0.000 0.514 79 K N 1.655 122.046 120.400 -0.015 0.000 2.297 79 K HA 0.641 4.966 4.320 0.009 0.000 0.286 79 K C 0.638 177.212 176.600 -0.043 0.000 1.053 79 K CA -0.407 55.871 56.287 -0.016 0.000 0.940 79 K CB 0.240 32.721 32.500 -0.033 0.000 1.019 79 K HN 0.039 nan 8.250 nan 0.000 0.475 80 M N 5.727 125.302 119.600 -0.041 0.000 2.144 80 M HA 0.349 4.834 4.480 0.009 0.000 0.356 80 M C -0.498 175.655 176.300 -0.244 0.000 1.217 80 M CA -0.309 54.892 55.300 -0.164 0.000 1.087 80 M CB 0.251 32.817 32.600 -0.055 0.000 1.609 80 M HN 0.486 nan 8.290 nan 0.000 0.467 81 I N 3.649 123.962 120.570 -0.428 0.000 2.498 81 I HA 0.362 4.538 4.170 0.009 0.000 0.290 81 I C -1.350 174.488 176.117 -0.465 0.000 1.032 81 I CA -0.684 60.448 61.300 -0.280 0.000 1.073 81 I CB 1.939 39.844 38.000 -0.158 0.000 1.251 81 I HN 0.483 nan 8.210 nan 0.000 0.426 82 Y N 4.230 124.592 120.300 0.104 0.000 2.328 82 Y HA 0.355 4.910 4.550 0.008 0.000 0.336 82 Y C -0.019 176.006 175.900 0.210 0.000 0.960 82 Y CA -0.564 57.566 58.100 0.050 0.000 1.134 82 Y CB 1.160 39.637 38.460 0.027 0.000 1.166 82 Y HN 0.484 nan 8.280 nan 0.000 0.464 83 H N 4.423 123.559 119.070 0.109 0.000 2.519 83 H HA 0.446 5.006 4.556 0.008 0.000 0.316 83 H C -1.613 173.752 175.328 0.062 0.000 1.065 83 H CA -0.739 55.409 56.048 0.167 0.000 1.264 83 H CB 0.655 30.514 29.762 0.161 0.000 1.413 83 H HN 0.561 nan 8.280 nan 0.000 0.465 84 F N 3.089 123.159 119.950 0.201 0.000 2.469 84 F HA 0.166 4.699 4.527 0.010 0.000 0.332 84 F C 0.054 175.841 175.800 -0.023 0.000 1.103 84 F CA -0.767 57.281 58.000 0.080 0.000 0.979 84 F CB 1.711 40.830 39.000 0.199 0.000 1.137 84 F HN 0.543 nan 8.300 nan 0.000 0.463 85 D N 4.206 124.668 120.400 0.105 0.000 2.469 85 D HA 0.283 4.928 4.640 0.009 0.000 0.251 85 D C -0.040 176.373 176.300 0.188 0.000 1.173 85 D CA -0.183 53.907 54.000 0.150 0.000 0.882 85 D CB 1.122 41.950 40.800 0.047 0.000 1.129 85 D HN 0.538 nan 8.370 nan 0.000 0.549 86 L N 3.661 125.040 121.223 0.261 0.000 2.611 86 L HA 0.044 4.389 4.340 0.009 0.000 0.229 86 L C 1.571 178.479 176.870 0.064 0.000 1.137 86 L CA -0.298 54.657 54.840 0.192 0.000 0.901 86 L CB -0.304 41.874 42.059 0.199 0.000 1.098 86 L HN 0.436 nan 8.230 nan 0.000 0.456 87 Y N 1.991 122.158 120.300 -0.221 0.000 2.151 87 Y HA -0.241 4.313 4.550 0.007 0.000 0.284 87 Y C 2.021 177.664 175.900 -0.428 0.000 1.166 87 Y CA 1.604 59.275 58.100 -0.715 0.000 1.163 87 Y CB -0.068 37.875 38.460 -0.861 0.000 0.974 87 Y HN 0.093 nan 8.280 nan 0.000 0.511 88 R N 0.027 120.313 120.500 -0.357 0.000 2.480 88 R HA 0.153 4.498 4.340 0.009 0.000 0.277 88 R C -0.383 175.811 176.300 -0.177 0.000 1.008 88 R CA -0.311 55.586 56.100 -0.338 0.000 1.090 88 R CB -0.225 29.963 30.300 -0.186 0.000 1.234 88 R HN 0.110 nan 8.270 nan 0.000 0.549 89 L N 1.065 122.209 121.223 -0.131 0.000 2.385 89 L HA 0.204 4.549 4.340 0.009 0.000 0.285 89 L C 1.225 178.053 176.870 -0.070 0.000 1.125 89 L CA 0.094 54.907 54.840 -0.046 0.000 0.890 89 L CB 0.509 42.583 42.059 0.024 0.000 1.251 89 L HN 0.127 nan 8.230 nan 0.000 0.445 90 A N 3.650 126.429 122.820 -0.069 0.000 1.884 90 A HA -0.163 4.163 4.320 0.009 0.000 0.219 90 A C 0.769 178.332 177.584 -0.034 0.000 1.197 90 A CA 1.976 53.971 52.037 -0.069 0.000 0.637 90 A CB -0.529 18.438 19.000 -0.055 0.000 0.827 90 A HN 0.803 nan 8.150 nan 0.000 0.450 91 D N -3.342 117.058 120.400 -0.001 0.000 2.857 91 D HA 0.299 4.945 4.640 0.009 0.000 0.227 91 D C -2.654 173.679 176.300 0.055 0.000 1.192 91 D CA -1.739 52.276 54.000 0.025 0.000 0.857 91 D CB 1.318 42.137 40.800 0.032 0.000 1.645 91 D HN -0.033 nan 8.370 nan 0.000 0.482 92 P HA -0.192 nan 4.420 nan 0.000 0.217 92 P C 1.180 178.535 177.300 0.091 0.000 1.148 92 P CA 1.073 64.212 63.100 0.065 0.000 0.828 92 P CB 0.385 32.113 31.700 0.046 0.000 0.783 93 E N 0.355 120.619 120.200 0.105 0.000 2.147 93 E HA -0.248 4.107 4.350 0.009 0.000 0.199 93 E C 1.911 178.696 176.600 0.309 0.000 1.005 93 E CA 1.059 57.553 56.400 0.156 0.000 0.810 93 E CB -0.237 29.573 29.700 0.183 0.000 0.736 93 E HN 0.120 nan 8.360 nan 0.000 0.460 94 E N 0.412 120.797 120.200 0.308 0.000 2.267 94 E HA -0.169 4.186 4.350 0.009 0.000 0.197 94 E C 2.164 179.003 176.600 0.398 0.000 0.998 94 E CA 0.458 57.101 56.400 0.405 0.000 0.830 94 E CB -0.109 29.670 29.700 0.132 0.000 0.751 94 E HN 0.427 nan 8.360 nan 0.000 0.491 95 L N 0.336 121.692 121.223 0.220 0.000 2.056 95 L HA -0.152 4.194 4.340 0.009 0.000 0.207 95 L C 2.496 179.401 176.870 0.059 0.000 1.078 95 L CA 1.095 56.023 54.840 0.147 0.000 0.749 95 L CB -0.312 41.828 42.059 0.135 0.000 0.901 95 L HN 0.099 nan 8.230 nan 0.000 0.433 96 E N -0.366 119.800 120.200 -0.057 0.000 2.401 96 E HA -0.202 4.154 4.350 0.009 0.000 0.199 96 E C 1.887 178.285 176.600 -0.336 0.000 1.023 96 E CA 0.882 57.143 56.400 -0.231 0.000 0.859 96 E CB 0.129 29.629 29.700 -0.334 0.000 0.780 96 E HN 0.382 nan 8.360 nan 0.000 0.523 97 F N 0.218 120.150 119.950 -0.029 0.000 2.148 97 F HA 0.042 4.574 4.527 0.009 0.000 0.285 97 F C 1.606 177.370 175.800 -0.060 0.000 1.092 97 F CA 0.318 58.296 58.000 -0.037 0.000 1.218 97 F CB -0.490 38.497 39.000 -0.022 0.000 1.059 97 F HN -0.097 nan 8.300 nan 0.000 0.490 98 M N 0.125 119.833 119.600 0.180 0.000 2.095 98 M HA 0.085 4.570 4.480 0.009 0.000 0.254 98 M C 1.744 177.985 176.300 -0.099 0.000 1.249 98 M CA 0.796 56.123 55.300 0.044 0.000 1.084 98 M CB -0.451 32.184 32.600 0.059 0.000 1.327 98 M HN 0.247 nan 8.290 nan 0.000 0.416 99 G N -0.160 108.524 108.800 -0.193 0.000 2.807 99 G HA2 0.045 4.011 3.960 0.009 0.000 0.207 99 G HA3 0.045 4.011 3.960 0.009 0.000 0.207 99 G C 1.087 175.421 174.900 -0.943 0.000 1.151 99 G CA -0.009 44.830 45.100 -0.436 0.000 0.800 99 G HN 0.510 nan 8.290 nan 0.000 0.523 100 I N 1.453 121.588 120.570 -0.725 0.000 2.147 100 I HA -0.342 3.834 4.170 0.009 0.000 0.245 100 I C 2.683 178.205 176.117 -0.993 0.000 1.059 100 I CA 0.992 61.752 61.300 -0.901 0.000 1.320 100 I CB -0.842 36.890 38.000 -0.447 0.000 1.021 100 I HN 0.300 nan 8.210 nan 0.000 0.415 101 R N 0.403 120.564 120.500 -0.564 0.000 2.335 101 R HA -0.301 4.044 4.340 0.009 0.000 0.219 101 R C 1.831 177.943 176.300 -0.313 0.000 1.088 101 R CA 2.280 58.178 56.100 -0.338 0.000 0.828 101 R CB -1.442 28.722 30.300 -0.227 0.000 0.902 101 R HN 0.369 nan 8.270 nan 0.000 0.409 102 D N -0.436 119.792 120.400 -0.286 0.000 2.221 102 D HA -0.146 4.499 4.640 0.009 0.000 0.204 102 D C 1.956 178.264 176.300 0.014 0.000 0.982 102 D CA 1.208 55.159 54.000 -0.083 0.000 0.857 102 D CB -0.311 40.493 40.800 0.005 0.000 0.934 102 D HN 0.347 nan 8.370 nan 0.000 0.475 103 Y N -0.351 119.717 120.300 -0.386 0.000 2.242 103 Y HA -0.088 4.467 4.550 0.008 0.000 0.291 103 Y C 1.979 177.789 175.900 -0.149 0.000 1.137 103 Y CA 0.144 57.930 58.100 -0.524 0.000 1.181 103 Y CB -1.005 36.843 38.460 -1.020 0.000 0.989 103 Y HN -0.007 nan 8.280 nan 0.000 0.527 104 F N -0.799 119.210 119.950 0.098 0.000 2.789 104 F HA 0.102 4.634 4.527 0.008 0.000 0.300 104 F C 1.009 176.848 175.800 0.064 0.000 1.132 104 F CA -0.133 57.913 58.000 0.077 0.000 1.404 104 F CB -0.871 38.148 39.000 0.031 0.000 1.114 104 F HN -0.020 nan 8.300 nan 0.000 0.584 105 N N -1.133 117.680 118.700 0.188 0.000 2.238 105 N HA 0.071 4.816 4.740 0.009 0.000 0.222 105 N C 0.250 175.829 175.510 0.115 0.000 1.133 105 N CA 0.112 53.239 53.050 0.128 0.000 0.854 105 N CB 0.635 39.168 38.487 0.076 0.000 1.041 105 N HN -0.007 nan 8.380 nan 0.000 0.510 106 T N -0.839 113.803 114.554 0.146 0.000 2.831 106 T HA 0.121 4.477 4.350 0.009 0.000 0.287 106 T C -1.335 173.454 174.700 0.149 0.000 1.070 106 T CA -0.811 61.370 62.100 0.136 0.000 1.010 106 T CB 0.760 69.718 68.868 0.150 0.000 1.264 106 T HN 0.122 nan 8.240 nan 0.000 0.532 107 D N 1.964 122.442 120.400 0.130 0.000 2.801 107 D HA 0.203 4.849 4.640 0.009 0.000 0.232 107 D C 0.533 176.922 176.300 0.148 0.000 1.128 107 D CA -0.382 53.691 54.000 0.122 0.000 1.003 107 D CB -0.541 40.318 40.800 0.098 0.000 1.110 107 D HN 0.403 nan 8.370 nan 0.000 0.477 108 S N -0.432 115.385 115.700 0.195 0.000 2.758 108 S HA 0.713 5.188 4.470 0.009 0.000 0.292 108 S C -0.010 174.713 174.600 0.204 0.000 1.131 108 S CA -0.943 57.398 58.200 0.235 0.000 0.997 108 S CB 1.468 64.922 63.200 0.424 0.000 1.111 108 S HN 0.248 nan 8.310 nan 0.000 0.552 109 I N 0.201 120.890 120.570 0.198 0.000 2.498 109 I HA 0.414 4.590 4.170 0.009 0.000 0.290 109 I C -1.110 175.178 176.117 0.285 0.000 1.032 109 I CA -0.560 60.836 61.300 0.160 0.000 1.073 109 I CB 1.898 39.921 38.000 0.038 0.000 1.251 109 I HN 0.661 nan 8.210 nan 0.000 0.426 110 C N 6.767 126.265 119.300 0.329 0.000 2.408 110 C HA 0.623 5.088 4.460 0.009 0.000 0.321 110 C C -0.223 175.001 174.990 0.389 0.000 1.245 110 C CA -0.736 58.583 59.018 0.502 0.000 1.523 110 C CB 0.877 28.967 27.740 0.583 0.000 2.178 110 C HN 0.512 nan 8.230 nan 0.000 0.488 111 L N 4.721 126.219 121.223 0.458 0.000 2.343 111 L HA 0.627 4.972 4.340 0.009 0.000 0.278 111 L C -0.609 176.562 176.870 0.501 0.000 0.996 111 L CA -0.245 54.816 54.840 0.368 0.000 0.831 111 L CB 0.910 43.106 42.059 0.227 0.000 1.232 111 L HN 0.563 nan 8.230 nan 0.000 0.413 112 I N 2.863 123.663 120.570 0.383 0.000 2.418 112 I HA 0.323 4.498 4.170 0.009 0.000 0.287 112 I C -0.211 176.037 176.117 0.219 0.000 1.008 112 I CA -0.461 61.021 61.300 0.305 0.000 1.104 112 I CB 2.059 40.103 38.000 0.074 0.000 1.264 112 I HN 0.617 nan 8.210 nan 0.000 0.438 113 E N 5.038 125.398 120.200 0.266 0.000 2.216 113 E HA 0.213 4.568 4.350 0.009 0.000 0.279 113 E C -1.234 175.540 176.600 0.290 0.000 0.997 113 E CA -0.596 55.934 56.400 0.215 0.000 0.817 113 E CB 1.009 30.877 29.700 0.280 0.000 1.096 113 E HN 0.500 nan 8.360 nan 0.000 0.393 114 W N 1.672 122.990 121.300 0.031 0.000 5.158 114 W HA -0.248 4.417 4.660 0.008 0.000 0.393 114 W C 1.450 177.937 176.519 -0.053 0.000 1.508 114 W CA 0.665 58.025 57.345 0.024 0.000 0.901 114 W CB -2.056 27.470 29.460 0.109 0.000 2.676 114 W HN 0.618 nan 8.180 nan 0.000 1.392 115 S N -1.698 113.960 115.700 -0.070 0.000 2.442 115 S HA -0.205 4.270 4.470 0.009 0.000 0.236 115 S C 1.482 175.980 174.600 -0.170 0.000 1.007 115 S CA 1.485 59.486 58.200 -0.332 0.000 0.965 115 S CB -0.063 62.491 63.200 -1.077 0.000 0.773 115 S HN 0.474 nan 8.310 nan 0.000 0.504 116 E N 2.129 122.320 120.200 -0.014 0.000 2.118 116 E HA -0.086 4.269 4.350 0.009 0.000 0.195 116 E C 1.937 178.593 176.600 0.094 0.000 0.992 116 E CA 1.087 57.524 56.400 0.060 0.000 0.804 116 E CB -0.221 29.556 29.700 0.128 0.000 0.741 116 E HN 0.387 nan 8.360 nan 0.000 0.458 117 K N -0.070 120.426 120.400 0.159 0.000 2.360 117 K HA -0.024 4.301 4.320 0.009 0.000 0.201 117 K C 1.763 178.398 176.600 0.059 0.000 1.046 117 K CA 1.210 57.568 56.287 0.118 0.000 0.945 117 K CB -0.282 32.297 32.500 0.130 0.000 0.750 117 K HN 0.291 nan 8.250 nan 0.000 0.464 118 G N 0.521 109.335 108.800 0.023 0.000 3.233 118 G HA2 -0.036 3.929 3.960 0.009 0.000 0.234 118 G HA3 -0.036 3.929 3.960 0.009 0.000 0.234 118 G C 0.220 175.115 174.900 -0.007 0.000 1.137 118 G CA -0.339 44.761 45.100 -0.001 0.000 0.763 118 G HN 0.239 nan 8.290 nan 0.000 0.549 119 Q N -0.171 119.634 119.800 0.008 0.000 2.308 119 Q HA 0.344 4.689 4.340 0.009 0.000 0.313 119 Q C 1.506 177.518 176.000 0.020 0.000 1.075 119 Q CA 1.472 57.287 55.803 0.021 0.000 0.995 119 Q CB 0.398 29.157 28.738 0.036 0.000 1.107 119 Q HN 0.415 nan 8.270 nan 0.000 0.380 120 G N 2.770 111.580 108.800 0.016 0.000 2.729 120 G HA2 -0.278 3.687 3.960 0.009 0.000 0.216 120 G HA3 -0.278 3.687 3.960 0.009 0.000 0.216 120 G C 0.670 175.572 174.900 0.003 0.000 1.252 120 G CA 0.224 45.331 45.100 0.011 0.000 0.751 120 G HN 0.574 nan 8.290 nan 0.000 0.527 121 I N 1.538 122.111 120.570 0.005 0.000 2.494 121 I HA 0.275 4.450 4.170 0.009 0.000 0.250 121 I C 1.785 177.889 176.117 -0.022 0.000 1.112 121 I CA 0.460 61.767 61.300 0.011 0.000 1.438 121 I CB -0.901 37.124 38.000 0.041 0.000 1.111 121 I HN 0.182 nan 8.210 nan 0.000 0.431 122 L N 3.083 124.264 121.223 -0.070 0.000 2.453 122 L HA 0.095 4.441 4.340 0.009 0.000 0.272 122 L C -1.866 174.868 176.870 -0.227 0.000 1.182 122 L CA -1.336 53.359 54.840 -0.241 0.000 0.858 122 L CB 0.109 42.052 42.059 -0.193 0.000 1.120 122 L HN -0.053 nan 8.230 nan 0.000 0.474 123 P HA 0.002 nan 4.420 nan 0.000 0.269 123 P C -0.476 176.758 177.300 -0.110 0.000 1.215 123 P CA -0.266 62.684 63.100 -0.249 0.000 0.780 123 P CB 0.433 31.929 31.700 -0.341 0.000 0.898 124 E N 1.340 121.491 120.200 -0.081 0.000 2.418 124 E HA 0.227 4.583 4.350 0.009 0.000 0.261 124 E C -0.356 176.090 176.600 -0.256 0.000 1.070 124 E CA -0.506 55.834 56.400 -0.100 0.000 0.931 124 E CB 0.537 30.183 29.700 -0.089 0.000 0.954 124 E HN 0.491 nan 8.360 nan 0.000 0.439 125 A N 3.663 126.117 122.820 -0.611 0.000 2.407 125 A HA 0.042 4.367 4.320 0.009 0.000 0.248 125 A C 0.521 177.906 177.584 -0.332 0.000 1.082 125 A CA -0.203 51.364 52.037 -0.783 0.000 0.785 125 A CB 0.455 18.627 19.000 -1.381 0.000 1.020 125 A HN 0.817 nan 8.150 nan 0.000 0.489 126 D N 0.096 120.381 120.400 -0.193 0.000 2.240 126 D HA 0.120 4.765 4.640 0.009 0.000 0.206 126 D C 0.055 176.328 176.300 -0.045 0.000 0.963 126 D CA 1.305 55.259 54.000 -0.077 0.000 0.863 126 D CB 0.352 41.147 40.800 -0.009 0.000 0.973 126 D HN 0.505 nan 8.370 nan 0.000 0.501 127 I N 0.721 121.267 120.570 -0.039 0.000 2.692 127 I HA 0.197 4.372 4.170 0.009 0.000 0.293 127 I C -1.664 174.464 176.117 0.017 0.000 1.200 127 I CA -0.647 60.673 61.300 0.034 0.000 1.036 127 I CB 2.085 40.190 38.000 0.175 0.000 1.258 127 I HN -0.292 nan 8.210 nan 0.000 0.421 128 L N 7.189 128.416 121.223 0.006 0.000 2.307 128 L HA 0.600 4.945 4.340 0.009 0.000 0.282 128 L C -0.844 176.054 176.870 0.047 0.000 1.051 128 L CA -1.020 53.846 54.840 0.043 0.000 0.804 128 L CB 1.629 43.700 42.059 0.021 0.000 1.197 128 L HN 0.273 nan 8.230 nan 0.000 0.431 129 V N 2.611 122.572 119.914 0.079 0.000 2.326 129 V HA 0.306 4.431 4.120 0.009 0.000 0.281 129 V C -0.446 175.651 176.094 0.005 0.000 1.015 129 V CA -0.676 61.636 62.300 0.020 0.000 0.823 129 V CB 1.296 33.169 31.823 0.082 0.000 1.009 129 V HN 0.645 nan 8.190 nan 0.000 0.436 130 N N 5.328 124.007 118.700 -0.035 0.000 2.437 130 N HA 0.543 5.288 4.740 0.009 0.000 0.259 130 N C -0.628 174.856 175.510 -0.042 0.000 0.983 130 N CA -0.242 52.790 53.050 -0.029 0.000 0.937 130 N CB 1.929 40.396 38.487 -0.033 0.000 1.122 130 N HN 0.545 nan 8.380 nan 0.000 0.499 131 I N 1.029 121.589 120.570 -0.018 0.000 2.336 131 I HA 0.226 4.402 4.170 0.009 0.000 0.292 131 I C 0.159 176.313 176.117 0.062 0.000 0.991 131 I CA -0.641 60.657 61.300 -0.003 0.000 1.227 131 I CB 1.254 39.260 38.000 0.011 0.000 1.366 131 I HN 0.244 nan 8.210 nan 0.000 0.466 132 D N 5.549 125.980 120.400 0.051 0.000 2.340 132 D HA 0.567 5.212 4.640 0.009 0.000 0.243 132 D C -1.290 175.097 176.300 0.145 0.000 0.988 132 D CA -0.033 54.002 54.000 0.058 0.000 0.959 132 D CB 1.619 42.391 40.800 -0.048 0.000 1.226 132 D HN 0.347 nan 8.370 nan 0.000 0.509 133 Y N -0.774 119.553 120.300 0.045 0.000 2.597 133 Y HA 0.662 5.218 4.550 0.011 0.000 0.340 133 Y C -1.842 174.159 175.900 0.168 0.000 1.097 133 Y CA -1.361 56.785 58.100 0.078 0.000 1.037 133 Y CB 1.221 39.700 38.460 0.032 0.000 1.305 133 Y HN 0.301 nan 8.280 nan 0.000 0.463 134 Y N 2.620 122.996 120.300 0.126 0.000 2.287 134 Y HA 0.390 4.945 4.550 0.009 0.000 0.321 134 Y C -0.348 175.618 175.900 0.110 0.000 1.173 134 Y CA -0.892 57.251 58.100 0.071 0.000 1.124 134 Y CB 0.728 39.194 38.460 0.011 0.000 1.201 134 Y HN 0.945 nan 8.280 nan 0.000 0.421 135 D N 1.738 122.188 120.400 0.084 0.000 3.685 135 D HA -0.284 4.361 4.640 0.009 0.000 0.152 135 D C -0.105 176.269 176.300 0.123 0.000 0.966 135 D CA 1.900 55.953 54.000 0.089 0.000 1.085 135 D CB -0.344 40.535 40.800 0.131 0.000 0.521 135 D HN 0.713 nan 8.370 nan 0.000 0.543 136 D N 0.931 121.400 120.400 0.115 0.000 2.368 136 D HA 0.499 5.144 4.640 0.009 0.000 0.218 136 D C 0.078 176.425 176.300 0.079 0.000 1.112 136 D CA 0.454 54.500 54.000 0.077 0.000 0.834 136 D CB 0.140 40.970 40.800 0.050 0.000 0.953 136 D HN 0.436 nan 8.370 nan 0.000 0.505 137 A N 0.387 123.289 122.820 0.137 0.000 2.299 137 A HA 0.816 5.141 4.320 0.009 0.000 0.332 137 A C 0.256 177.917 177.584 0.128 0.000 1.131 137 A CA -0.553 51.544 52.037 0.099 0.000 0.844 137 A CB 1.762 20.866 19.000 0.174 0.000 1.251 137 A HN -0.111 nan 8.150 nan 0.000 0.486 138 R N -0.145 120.383 120.500 0.047 0.000 2.855 138 R HA 0.530 4.875 4.340 0.009 0.000 0.266 138 R C -1.558 174.775 176.300 0.055 0.000 1.034 138 R CA -0.823 55.316 56.100 0.065 0.000 0.944 138 R CB 1.665 31.970 30.300 0.008 0.000 1.219 138 R HN 0.857 nan 8.270 nan 0.000 0.474 139 N N 0.054 118.774 118.700 0.033 0.000 2.336 139 N HA 0.490 5.236 4.740 0.009 0.000 0.290 139 N C -1.474 173.982 175.510 -0.090 0.000 1.058 139 N CA -0.392 52.656 53.050 -0.005 0.000 0.865 139 N CB 1.510 40.014 38.487 0.029 0.000 1.581 139 N HN 0.458 nan 8.380 nan 0.000 0.480 140 I N 1.924 122.377 120.570 -0.195 0.000 2.474 140 I HA 0.324 4.500 4.170 0.009 0.000 0.294 140 I C -0.297 175.683 176.117 -0.230 0.000 1.005 140 I CA -0.801 60.355 61.300 -0.241 0.000 1.113 140 I CB 1.791 39.520 38.000 -0.452 0.000 1.289 140 I HN 0.533 nan 8.210 nan 0.000 0.436 141 E N 7.655 127.754 120.200 -0.168 0.000 2.158 141 E HA 0.519 4.875 4.350 0.009 0.000 0.271 141 E C -1.641 174.868 176.600 -0.152 0.000 0.911 141 E CA -0.692 55.620 56.400 -0.147 0.000 0.767 141 E CB 1.953 31.594 29.700 -0.098 0.000 1.120 141 E HN 0.525 nan 8.360 nan 0.000 0.405 142 L N 4.727 125.841 121.223 -0.181 0.000 2.295 142 L HA 0.518 4.863 4.340 0.009 0.000 0.285 142 L C -0.189 176.626 176.870 -0.091 0.000 1.035 142 L CA -0.940 53.807 54.840 -0.156 0.000 0.806 142 L CB 1.090 43.001 42.059 -0.248 0.000 1.214 142 L HN 0.605 nan 8.230 nan 0.000 0.426 143 I N 2.778 123.318 120.570 -0.050 0.000 2.447 143 I HA 0.425 4.600 4.170 0.009 0.000 0.287 143 I C 0.191 176.300 176.117 -0.014 0.000 1.023 143 I CA -0.510 60.771 61.300 -0.032 0.000 1.083 143 I CB 2.043 40.025 38.000 -0.030 0.000 1.245 143 I HN 0.612 nan 8.210 nan 0.000 0.434 144 A N 4.620 127.437 122.820 -0.005 0.000 2.363 144 A HA 0.369 4.695 4.320 0.009 0.000 0.270 144 A C 0.412 177.986 177.584 -0.016 0.000 1.121 144 A CA -0.022 52.019 52.037 0.006 0.000 0.800 144 A CB 1.105 20.117 19.000 0.021 0.000 1.052 144 A HN 0.782 nan 8.150 nan 0.000 0.493 145 Q N -0.048 119.733 119.800 -0.032 0.000 2.353 145 Q HA 0.141 4.486 4.340 0.009 0.000 0.240 145 Q C 0.716 176.692 176.000 -0.039 0.000 0.868 145 Q CA 1.202 56.975 55.803 -0.050 0.000 0.944 145 Q CB 0.725 29.403 28.738 -0.100 0.000 1.104 145 Q HN 0.960 nan 8.270 nan 0.000 0.531 146 T N -3.469 111.069 114.554 -0.028 0.000 2.883 146 T HA 0.312 4.667 4.350 0.009 0.000 0.284 146 T C 0.566 175.266 174.700 -0.001 0.000 1.041 146 T CA -0.391 61.698 62.100 -0.018 0.000 1.007 146 T CB 0.938 69.792 68.868 -0.023 0.000 1.220 146 T HN -0.022 nan 8.240 nan 0.000 0.552 147 N N -0.620 118.081 118.700 0.002 0.000 2.166 147 N HA -0.097 4.648 4.740 0.009 0.000 0.186 147 N C 1.707 177.229 175.510 0.020 0.000 1.019 147 N CA 1.298 54.354 53.050 0.011 0.000 0.856 147 N CB -0.507 37.985 38.487 0.008 0.000 0.993 147 N HN 0.541 nan 8.380 nan 0.000 0.426 148 L N 0.171 121.406 121.223 0.019 0.000 2.046 148 L HA 0.108 4.453 4.340 0.009 0.000 0.208 148 L C 2.078 178.978 176.870 0.050 0.000 1.077 148 L CA 2.035 56.893 54.840 0.031 0.000 0.747 148 L CB -1.261 40.814 42.059 0.027 0.000 0.896 148 L HN 0.241 nan 8.230 nan 0.000 0.432 149 G N -0.488 108.338 108.800 0.043 0.000 2.440 149 G HA2 -0.397 3.568 3.960 0.009 0.000 0.218 149 G HA3 -0.397 3.568 3.960 0.009 0.000 0.218 149 G C 1.685 176.631 174.900 0.077 0.000 1.154 149 G CA 0.997 46.136 45.100 0.066 0.000 0.767 149 G HN 0.517 nan 8.290 nan 0.000 0.552 150 K N 0.459 120.889 120.400 0.051 0.000 2.063 150 K HA -0.144 4.182 4.320 0.009 0.000 0.208 150 K C 2.254 178.895 176.600 0.068 0.000 1.048 150 K CA 1.596 57.914 56.287 0.052 0.000 0.928 150 K CB -0.201 32.318 32.500 0.033 0.000 0.713 150 K HN 0.179 nan 8.250 nan 0.000 0.442 151 N N 0.779 119.517 118.700 0.062 0.000 2.166 151 N HA -0.117 4.628 4.740 0.009 0.000 0.186 151 N C 1.820 177.382 175.510 0.087 0.000 1.019 151 N CA 1.349 54.436 53.050 0.061 0.000 0.856 151 N CB -0.150 38.364 38.487 0.044 0.000 0.993 151 N HN 0.291 nan 8.380 nan 0.000 0.426 152 I N 0.819 121.462 120.570 0.122 0.000 2.179 152 I HA -0.200 3.976 4.170 0.009 0.000 0.242 152 I C 2.045 178.344 176.117 0.304 0.000 1.088 152 I CA 0.888 62.303 61.300 0.191 0.000 1.357 152 I CB -0.124 38.035 38.000 0.265 0.000 1.051 152 I HN 0.034 nan 8.210 nan 0.000 0.409 153 I N 0.447 121.178 120.570 0.268 0.000 2.315 153 I HA -0.270 3.905 4.170 0.009 0.000 0.248 153 I C 2.696 178.974 176.117 0.268 0.000 1.117 153 I CA 1.585 63.061 61.300 0.294 0.000 1.404 153 I CB -0.275 37.802 38.000 0.127 0.000 1.071 153 I HN 0.328 nan 8.210 nan 0.000 0.419 154 S N 1.169 116.967 115.700 0.163 0.000 2.423 154 S HA -0.095 4.380 4.470 0.009 0.000 0.231 154 S C 2.142 176.808 174.600 0.110 0.000 1.014 154 S CA 0.785 59.054 58.200 0.116 0.000 0.965 154 S CB -0.411 62.831 63.200 0.071 0.000 0.785 154 S HN 0.390 nan 8.310 nan 0.000 0.495 155 A N 0.489 123.366 122.820 0.095 0.000 2.121 155 A HA 0.230 4.556 4.320 0.009 0.000 0.218 155 A C 1.654 179.203 177.584 -0.057 0.000 1.154 155 A CA 0.673 52.701 52.037 -0.015 0.000 0.679 155 A CB -0.966 17.978 19.000 -0.093 0.000 0.795 155 A HN 0.550 nan 8.150 nan 0.000 0.458 156 F N 0.980 120.949 119.950 0.032 0.000 2.502 156 F HA -0.009 4.522 4.527 0.008 0.000 0.298 156 F C 1.622 177.439 175.800 0.028 0.000 1.111 156 F CA 0.487 58.505 58.000 0.029 0.000 1.445 156 F CB -0.251 38.775 39.000 0.044 0.000 1.081 156 F HN 0.007 nan 8.300 nan 0.000 0.558 157 S N 0.133 115.937 115.700 0.173 0.000 2.611 157 S HA -0.072 4.403 4.470 0.009 0.000 0.252 157 S C 0.382 175.026 174.600 0.073 0.000 1.369 157 S CA -0.450 57.816 58.200 0.109 0.000 0.975 157 S CB 0.264 63.509 63.200 0.075 0.000 0.937 157 S HN 0.318 nan 8.310 nan 0.000 0.584 158 N N 0.000 118.733 118.700 0.056 0.000 1.763 158 N HA 0.000 4.745 4.740 0.009 0.000 0.220 158 N CA 0.000 53.073 53.050 0.039 0.000 0.885 158 N CB 0.000 38.511 38.487 0.040 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667