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 2ekm_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKIDVIRVEI PEGTNVIIGQ SHFIKTVEDL YETLASSSPH LKFGIAFCEA DATA SEQUENCE SGKRLIRWDG NDEELIKLAQ QTALKIGAGH TFVIYIKNGF PINVLNRIKN DATA SEQUENCE VEEVVRIFAA TANPLQVLVA ETDQGRGVIG VVDGYTPLGI ETEADIKERK DATA SEQUENCE ELLRKFGYKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.090 176.094 -0.007 0.000 1.182 3 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 3 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 4 K N 2.941 123.336 120.400 -0.009 0.000 2.218 4 K HA 0.736 5.056 4.320 -0.001 0.000 0.276 4 K C -1.037 175.554 176.600 -0.014 0.000 1.022 4 K CA -0.687 55.594 56.287 -0.010 0.000 0.946 4 K CB 1.136 33.630 32.500 -0.010 0.000 1.000 4 K HN 0.786 nan 8.250 nan 0.000 0.468 5 I N 3.969 124.531 120.570 -0.015 0.000 2.418 5 I HA 0.195 4.364 4.170 -0.001 0.000 0.287 5 I C -0.690 175.415 176.117 -0.020 0.000 1.008 5 I CA -0.871 60.417 61.300 -0.020 0.000 1.104 5 I CB 1.788 39.777 38.000 -0.018 0.000 1.264 5 I HN 0.572 nan 8.210 nan 0.000 0.438 6 D N 5.844 126.229 120.400 -0.025 0.000 2.198 6 D HA 0.404 5.044 4.640 -0.001 0.000 0.247 6 D C -0.560 175.724 176.300 -0.027 0.000 1.010 6 D CA -0.318 53.669 54.000 -0.023 0.000 0.880 6 D CB 3.130 43.916 40.800 -0.023 0.000 1.209 6 D HN 0.045 nan 8.370 nan 0.000 0.451 7 V N 2.939 122.841 119.914 -0.019 0.000 2.334 7 V HA 0.247 4.367 4.120 -0.001 0.000 0.281 7 V C 0.017 176.103 176.094 -0.014 0.000 1.016 7 V CA -0.732 61.557 62.300 -0.018 0.000 0.832 7 V CB 1.177 32.995 31.823 -0.008 0.000 0.999 7 V HN 0.362 nan 8.190 nan 0.000 0.439 8 I N 4.914 125.472 120.570 -0.020 0.000 2.321 8 I HA 0.439 4.608 4.170 -0.001 0.000 0.291 8 I C 0.313 176.429 176.117 -0.002 0.000 0.998 8 I CA -0.661 60.632 61.300 -0.012 0.000 1.227 8 I CB 1.521 39.509 38.000 -0.020 0.000 1.368 8 I HN 0.590 nan 8.210 nan 0.000 0.466 9 R N 5.994 126.499 120.500 0.009 0.000 2.267 9 R HA 0.402 4.742 4.340 -0.001 0.000 0.319 9 R C -1.339 174.979 176.300 0.031 0.000 1.067 9 R CA -0.176 55.935 56.100 0.020 0.000 0.936 9 R CB 0.572 30.885 30.300 0.023 0.000 1.006 9 R HN 0.389 nan 8.270 nan 0.000 0.452 10 V N 5.174 125.112 119.914 0.040 0.000 2.383 10 V HA 0.215 4.335 4.120 -0.001 0.000 0.275 10 V C 0.375 176.528 176.094 0.099 0.000 1.036 10 V CA -0.649 61.695 62.300 0.074 0.000 0.889 10 V CB 1.203 33.063 31.823 0.062 0.000 0.985 10 V HN 0.795 nan 8.190 nan 0.000 0.459 11 E N 4.911 125.183 120.200 0.119 0.000 2.324 11 E HA 0.312 4.662 4.350 -0.001 0.000 0.271 11 E C -0.882 175.831 176.600 0.188 0.000 1.028 11 E CA -0.145 56.317 56.400 0.103 0.000 0.890 11 E CB 0.596 30.321 29.700 0.042 0.000 1.004 11 E HN 0.607 nan 8.360 nan 0.000 0.431 12 I N 7.104 127.763 120.570 0.149 0.000 2.623 12 I HA 0.230 4.399 4.170 -0.001 0.000 0.275 12 I C -2.217 173.972 176.117 0.120 0.000 1.108 12 I CA -2.007 59.412 61.300 0.199 0.000 1.120 12 I CB 1.315 39.403 38.000 0.147 0.000 1.249 12 I HN 0.350 nan 8.210 nan 0.000 0.500 13 P HA -0.025 nan 4.420 nan 0.000 0.266 13 P C 0.050 177.388 177.300 0.063 0.000 1.193 13 P CA -0.046 63.083 63.100 0.047 0.000 0.770 13 P CB 0.585 32.289 31.700 0.007 0.000 0.836 14 E N 1.273 121.502 120.200 0.047 0.000 2.452 14 E HA 0.153 4.503 4.350 -0.001 0.000 0.261 14 E C 1.070 177.700 176.600 0.051 0.000 0.987 14 E CA 0.904 57.335 56.400 0.051 0.000 0.926 14 E CB -0.386 29.338 29.700 0.040 0.000 0.934 14 E HN 0.738 nan 8.360 nan 0.000 0.452 15 G N 2.932 111.769 108.800 0.062 0.000 2.176 15 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.253 15 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.253 15 G C 0.254 175.186 174.900 0.053 0.000 0.979 15 G CA 0.535 45.665 45.100 0.050 0.000 0.641 15 G HN 0.844 nan 8.290 nan 0.000 0.530 16 T N -1.905 112.702 114.554 0.087 0.000 2.942 16 T HA 0.721 5.070 4.350 -0.001 0.000 0.289 16 T C -0.579 174.200 174.700 0.133 0.000 1.044 16 T CA -0.688 61.486 62.100 0.124 0.000 1.023 16 T CB 2.575 71.564 68.868 0.203 0.000 1.123 16 T HN 0.169 nan 8.240 nan 0.000 0.512 17 N N -0.082 118.692 118.700 0.124 0.000 2.229 17 N HA 0.589 5.329 4.740 -0.001 0.000 0.298 17 N C -1.765 173.731 175.510 -0.023 0.000 1.114 17 N CA -0.478 52.615 53.050 0.072 0.000 0.776 17 N CB 2.684 41.223 38.487 0.087 0.000 1.501 17 N HN 0.559 nan 8.380 nan 0.000 0.474 18 V N 2.625 122.458 119.914 -0.136 0.000 2.680 18 V HA 0.630 4.749 4.120 -0.001 0.000 0.309 18 V C -0.933 175.045 176.094 -0.194 0.000 1.052 18 V CA -0.552 61.516 62.300 -0.388 0.000 0.908 18 V CB 1.670 33.126 31.823 -0.612 0.000 1.001 18 V HN 0.509 nan 8.190 nan 0.000 0.431 19 I N 7.046 127.514 120.570 -0.170 0.000 2.478 19 I HA 0.518 4.688 4.170 -0.001 0.000 0.287 19 I C -0.871 175.198 176.117 -0.080 0.000 1.042 19 I CA -0.350 60.917 61.300 -0.055 0.000 1.067 19 I CB 1.884 39.910 38.000 0.043 0.000 1.233 19 I HN 0.416 nan 8.210 nan 0.000 0.431 20 I N 4.953 125.449 120.570 -0.124 0.000 2.465 20 I HA 0.769 4.939 4.170 -0.001 0.000 0.291 20 I C 0.337 176.229 176.117 -0.375 0.000 1.014 20 I CA -0.310 60.857 61.300 -0.222 0.000 1.093 20 I CB 2.130 40.087 38.000 -0.072 0.000 1.267 20 I HN 0.701 nan 8.210 nan 0.000 0.431 21 G N 4.045 112.229 108.800 -1.026 0.000 2.815 21 G HA2 0.511 4.471 3.960 -0.001 0.000 0.305 21 G HA3 0.511 4.471 3.960 -0.001 0.000 0.305 21 G C -2.015 172.480 174.900 -0.676 0.000 1.277 21 G CA -0.362 44.101 45.100 -1.062 0.000 0.795 21 G HN 0.496 nan 8.290 nan 0.000 0.528 22 Q N -0.715 118.933 119.800 -0.253 0.000 2.375 22 Q HA 0.665 5.004 4.340 -0.001 0.000 0.271 22 Q C -0.887 175.386 176.000 0.455 0.000 1.074 22 Q CA -0.617 55.318 55.803 0.219 0.000 0.808 22 Q CB 2.231 31.038 28.738 0.114 0.000 1.327 22 Q HN 0.666 nan 8.270 nan 0.000 0.441 23 S N 0.975 116.985 115.700 0.517 0.000 2.973 23 S HA 0.631 5.101 4.470 -0.001 0.000 0.317 23 S C -1.958 172.750 174.600 0.181 0.000 1.196 23 S CA -0.424 57.977 58.200 0.334 0.000 0.894 23 S CB 1.351 64.645 63.200 0.157 0.000 1.292 23 S HN 0.835 nan 8.310 nan 0.000 0.614 24 H N -0.049 118.919 119.070 -0.170 0.000 3.037 24 H HA 0.578 5.133 4.556 -0.001 0.000 0.336 24 H C -1.156 174.149 175.328 -0.038 0.000 1.323 24 H CA -0.276 55.523 56.048 -0.415 0.000 1.159 24 H CB 0.077 29.706 29.762 -0.221 0.000 1.882 24 H HN 0.885 nan 8.280 nan 0.000 0.535 25 F N 1.281 121.095 119.950 -0.228 0.000 2.133 25 F HA -0.210 4.318 4.527 0.000 0.000 0.502 25 F C 0.650 176.322 175.800 -0.214 0.000 1.268 25 F CA 0.142 58.020 58.000 -0.205 0.000 1.610 25 F CB -0.637 38.078 39.000 -0.474 0.000 2.584 25 F HN 0.794 nan 8.300 nan 0.000 0.723 26 I N 4.140 124.591 120.570 -0.198 0.000 2.657 26 I HA -0.240 3.930 4.170 -0.001 0.000 0.261 26 I C 2.170 177.888 176.117 -0.664 0.000 1.212 26 I CA 1.835 62.958 61.300 -0.294 0.000 1.453 26 I CB -0.271 37.655 38.000 -0.123 0.000 1.092 26 I HN 0.655 nan 8.210 nan 0.000 0.452 27 K N 0.085 119.772 120.400 -1.188 0.000 2.442 27 K HA -0.147 4.173 4.320 -0.001 0.000 0.198 27 K C 1.692 177.946 176.600 -0.577 0.000 1.044 27 K CA 1.341 57.120 56.287 -0.846 0.000 0.948 27 K CB -0.011 31.951 32.500 -0.896 0.000 0.762 27 K HN 0.318 nan 8.250 nan 0.000 0.472 28 T N 0.316 114.450 114.554 -0.700 0.000 2.665 28 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 28 T C 1.721 176.123 174.700 -0.496 0.000 1.035 28 T CA 1.768 63.442 62.100 -0.710 0.000 1.151 28 T CB -0.212 67.886 68.868 -1.283 0.000 0.862 28 T HN 0.023 nan 8.240 nan 0.000 0.438 29 V N 1.510 121.178 119.914 -0.410 0.000 2.233 29 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 29 V C 2.505 178.537 176.094 -0.104 0.000 1.050 29 V CA 1.879 64.072 62.300 -0.177 0.000 1.010 29 V CB -0.650 31.111 31.823 -0.103 0.000 0.637 29 V HN 0.560 nan 8.190 nan 0.000 0.444 30 E N -0.293 119.821 120.200 -0.143 0.000 2.110 30 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 30 E C 1.993 178.576 176.600 -0.029 0.000 0.988 30 E CA 1.413 57.777 56.400 -0.059 0.000 0.804 30 E CB -0.236 29.397 29.700 -0.112 0.000 0.745 30 E HN 0.579 nan 8.360 nan 0.000 0.458 31 D N 0.660 120.980 120.400 -0.133 0.000 2.117 31 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 31 D C 2.028 178.236 176.300 -0.152 0.000 0.982 31 D CA 0.691 54.606 54.000 -0.142 0.000 0.828 31 D CB -0.065 40.616 40.800 -0.198 0.000 0.967 31 D HN 0.109 nan 8.370 nan 0.000 0.464 32 L N -0.423 120.693 121.223 -0.179 0.000 2.056 32 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 32 L C 2.369 179.147 176.870 -0.153 0.000 1.078 32 L CA 0.874 55.594 54.840 -0.199 0.000 0.749 32 L CB -0.488 41.442 42.059 -0.216 0.000 0.901 32 L HN 0.103 nan 8.230 nan 0.000 0.433 33 Y N 1.294 121.540 120.300 -0.090 0.000 2.097 33 Y HA -0.311 4.238 4.550 -0.001 0.000 0.282 33 Y C 2.472 178.346 175.900 -0.045 0.000 1.152 33 Y CA 1.927 60.050 58.100 0.038 0.000 1.136 33 Y CB -0.219 38.302 38.460 0.102 0.000 0.975 33 Y HN 0.169 nan 8.280 nan 0.000 0.498 34 E N -1.031 119.108 120.200 -0.103 0.000 2.058 34 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 34 E C 2.249 178.700 176.600 -0.249 0.000 0.997 34 E CA 1.815 58.118 56.400 -0.161 0.000 0.801 34 E CB -0.424 29.260 29.700 -0.027 0.000 0.746 34 E HN 0.415 nan 8.360 nan 0.000 0.450 35 T N 0.419 114.831 114.554 -0.236 0.000 2.867 35 T HA -0.062 4.288 4.350 -0.001 0.000 0.268 35 T C 1.763 176.272 174.700 -0.318 0.000 1.057 35 T CA 0.657 62.619 62.100 -0.229 0.000 1.136 35 T CB -0.030 68.722 68.868 -0.192 0.000 0.874 35 T HN 0.037 nan 8.240 nan 0.000 0.466 36 L N 0.280 121.194 121.223 -0.515 0.000 2.131 36 L HA 0.140 4.480 4.340 -0.001 0.000 0.206 36 L C 3.047 179.536 176.870 -0.634 0.000 1.087 36 L CA 1.054 55.441 54.840 -0.753 0.000 0.767 36 L CB -0.566 40.602 42.059 -1.487 0.000 0.917 36 L HN 0.231 nan 8.230 nan 0.000 0.441 37 A N 0.036 122.514 122.820 -0.570 0.000 1.969 37 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 37 A C 2.314 179.806 177.584 -0.153 0.000 1.169 37 A CA 1.776 53.670 52.037 -0.239 0.000 0.635 37 A CB -0.484 18.286 19.000 -0.383 0.000 0.810 37 A HN 0.485 nan 8.150 nan 0.000 0.445 38 S N -0.253 115.342 115.700 -0.176 0.000 2.634 38 S HA 0.065 4.535 4.470 -0.001 0.000 0.221 38 S C 1.493 176.035 174.600 -0.096 0.000 0.952 38 S CA 0.733 58.868 58.200 -0.109 0.000 0.930 38 S CB -0.321 62.822 63.200 -0.094 0.000 0.780 38 S HN 0.735 nan 8.310 nan 0.000 0.498 39 S N 0.418 116.047 115.700 -0.118 0.000 2.439 39 S HA 0.295 4.765 4.470 -0.001 0.000 0.224 39 S C 0.603 175.178 174.600 -0.041 0.000 1.029 39 S CA 0.296 58.446 58.200 -0.085 0.000 0.946 39 S CB -0.120 63.012 63.200 -0.115 0.000 0.797 39 S HN 0.572 nan 8.310 nan 0.000 0.504 40 S N 0.722 116.400 115.700 -0.038 0.000 2.556 40 S HA 0.447 4.916 4.470 -0.001 0.000 0.280 40 S C -2.693 171.884 174.600 -0.038 0.000 1.141 40 S CA -0.835 57.361 58.200 -0.007 0.000 0.883 40 S CB 1.697 64.920 63.200 0.038 0.000 1.103 40 S HN 0.048 nan 8.310 nan 0.000 0.453 41 P HA 0.070 nan 4.420 nan 0.000 0.229 41 P C 0.398 177.480 177.300 -0.363 0.000 1.160 41 P CA 1.033 63.974 63.100 -0.265 0.000 0.777 41 P CB -0.153 31.314 31.700 -0.388 0.000 0.814 42 H N -1.386 117.700 119.070 0.027 0.000 2.586 42 H HA 0.223 4.779 4.556 -0.001 0.000 0.273 42 H C 0.736 176.082 175.328 0.031 0.000 0.997 42 H CA -0.669 55.391 56.048 0.020 0.000 1.177 42 H CB -0.107 29.657 29.762 0.004 0.000 1.471 42 H HN 0.022 nan 8.280 nan 0.000 0.538 43 L N 2.237 123.540 121.223 0.135 0.000 2.455 43 L HA 0.117 4.457 4.340 -0.001 0.000 0.272 43 L C -0.377 176.623 176.870 0.217 0.000 1.174 43 L CA -0.091 54.840 54.840 0.151 0.000 0.869 43 L CB 0.382 42.525 42.059 0.141 0.000 1.130 43 L HN -0.085 nan 8.230 nan 0.000 0.474 44 K N 6.426 126.924 120.400 0.163 0.000 2.206 44 K HA 0.556 4.875 4.320 -0.001 0.000 0.264 44 K C -0.946 175.777 176.600 0.205 0.000 0.967 44 K CA -0.178 56.160 56.287 0.084 0.000 0.844 44 K CB 1.469 33.984 32.500 0.024 0.000 1.099 44 K HN 0.573 nan 8.250 nan 0.000 0.441 45 F N -2.001 117.986 119.950 0.062 0.000 2.668 45 F HA 0.745 5.272 4.527 -0.001 0.000 0.309 45 F C -0.385 175.501 175.800 0.142 0.000 1.117 45 F CA -1.309 56.748 58.000 0.096 0.000 0.951 45 F CB 1.610 40.650 39.000 0.066 0.000 1.323 45 F HN 0.410 nan 8.300 nan 0.000 0.451 46 G N 1.649 110.673 108.800 0.373 0.000 2.662 46 G HA2 0.716 4.675 3.960 -0.001 0.000 0.302 46 G HA3 0.716 4.675 3.960 -0.001 0.000 0.302 46 G C -1.933 173.215 174.900 0.414 0.000 1.389 46 G CA -0.980 44.309 45.100 0.314 0.000 0.998 46 G HN 0.791 nan 8.290 nan 0.000 0.502 47 I N 0.948 121.767 120.570 0.416 0.000 2.545 47 I HA 0.694 4.863 4.170 -0.001 0.000 0.292 47 I C 0.018 176.378 176.117 0.406 0.000 1.040 47 I CA -0.965 60.572 61.300 0.396 0.000 1.068 47 I CB 2.469 40.687 38.000 0.362 0.000 1.251 47 I HN 0.632 nan 8.210 nan 0.000 0.424 48 A N 5.491 128.551 122.820 0.400 0.000 2.422 48 A HA 0.829 5.149 4.320 -0.001 0.000 0.302 48 A C -1.671 176.189 177.584 0.461 0.000 1.041 48 A CA -0.384 51.895 52.037 0.403 0.000 0.708 48 A CB 1.483 20.674 19.000 0.319 0.000 1.257 48 A HN 0.568 nan 8.150 nan 0.000 0.414 49 F N 2.067 122.165 119.950 0.248 0.000 2.547 49 F HA 0.534 5.061 4.527 -0.001 0.000 0.316 49 F C -0.715 175.210 175.800 0.208 0.000 1.121 49 F CA -1.111 57.031 58.000 0.236 0.000 0.911 49 F CB 1.575 40.673 39.000 0.163 0.000 1.179 49 F HN 0.549 nan 8.300 nan 0.000 0.443 50 C N 5.670 124.663 119.300 -0.511 0.000 2.252 50 C HA 0.237 4.696 4.460 -0.001 0.000 0.342 50 C C 0.431 175.024 174.990 -0.662 0.000 1.110 50 C CA -0.629 58.136 59.018 -0.422 0.000 1.581 50 C CB -1.328 26.300 27.740 -0.187 0.000 2.087 50 C HN 0.823 nan 8.230 nan 0.000 0.500 51 E N 2.030 121.993 120.200 -0.394 0.000 2.480 51 E HA 0.176 4.525 4.350 -0.001 0.000 0.258 51 E C 0.890 177.411 176.600 -0.132 0.000 0.984 51 E CA 0.067 56.374 56.400 -0.155 0.000 0.930 51 E CB 0.592 30.310 29.700 0.030 0.000 0.936 51 E HN 0.804 nan 8.360 nan 0.000 0.466 52 A N 3.903 126.632 122.820 -0.152 0.000 2.238 52 A HA 0.090 4.410 4.320 -0.001 0.000 0.210 52 A C 0.543 178.052 177.584 -0.125 0.000 1.179 52 A CA 0.687 52.580 52.037 -0.241 0.000 0.827 52 A CB 0.017 18.646 19.000 -0.618 0.000 0.856 52 A HN 0.623 nan 8.150 nan 0.000 0.488 53 S N -3.708 111.969 115.700 -0.039 0.000 2.794 53 S HA 0.722 5.192 4.470 -0.001 0.000 0.299 53 S C 0.799 175.414 174.600 0.026 0.000 1.179 53 S CA 0.235 58.434 58.200 -0.002 0.000 0.838 53 S CB 0.702 63.914 63.200 0.021 0.000 1.206 53 S HN 1.932 nan 8.310 nan 0.000 0.523 54 G N 1.710 110.528 108.800 0.030 0.000 2.591 54 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.298 54 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.298 54 G C 0.428 175.343 174.900 0.026 0.000 1.195 54 G CA 0.604 45.725 45.100 0.034 0.000 0.989 54 G HN 0.913 nan 8.290 nan 0.000 0.551 55 K N 1.256 121.674 120.400 0.031 0.000 2.504 55 K HA 0.132 4.451 4.320 -0.001 0.000 0.195 55 K C 1.102 177.716 176.600 0.023 0.000 1.036 55 K CA 0.643 56.947 56.287 0.027 0.000 0.984 55 K CB -0.037 32.482 32.500 0.032 0.000 0.788 55 K HN 0.512 nan 8.250 nan 0.000 0.488 56 R N 0.914 121.425 120.500 0.018 0.000 3.322 56 R HA -0.176 4.164 4.340 -0.001 0.000 0.253 56 R C -0.779 175.527 176.300 0.010 0.000 0.987 56 R CA 0.247 56.347 56.100 0.001 0.000 0.666 56 R CB -2.148 28.147 30.300 -0.010 0.000 1.072 56 R HN 0.197 nan 8.270 nan 0.000 0.447 57 L N 0.769 122.011 121.223 0.031 0.000 2.357 57 L HA 0.378 4.717 4.340 -0.001 0.000 0.273 57 L C 1.053 177.968 176.870 0.075 0.000 1.080 57 L CA -1.069 53.806 54.840 0.058 0.000 0.803 57 L CB 0.838 42.941 42.059 0.074 0.000 1.174 57 L HN 0.024 nan 8.230 nan 0.000 0.443 58 I N 3.815 124.453 120.570 0.113 0.000 2.494 58 I HA 0.077 4.247 4.170 -0.001 0.000 0.289 58 I C 0.317 176.604 176.117 0.283 0.000 1.106 58 I CA 0.067 61.466 61.300 0.165 0.000 1.369 58 I CB 0.003 38.106 38.000 0.171 0.000 1.410 58 I HN 0.485 nan 8.210 nan 0.000 0.523 59 R N 7.999 128.654 120.500 0.259 0.000 2.349 59 R HA 0.464 4.804 4.340 -0.001 0.000 0.299 59 R C -0.329 176.152 176.300 0.302 0.000 1.027 59 R CA -0.282 55.944 56.100 0.210 0.000 0.958 59 R CB 1.795 32.222 30.300 0.212 0.000 1.047 59 R HN 0.671 nan 8.270 nan 0.000 0.468 60 W N 0.773 122.137 121.300 0.107 0.000 3.047 60 W HA 0.684 5.344 4.660 -0.000 0.000 0.341 60 W C -1.029 175.531 176.519 0.067 0.000 1.225 60 W CA -0.684 56.726 57.345 0.108 0.000 1.150 60 W CB 1.300 30.817 29.460 0.095 0.000 1.470 60 W HN 0.394 nan 8.180 nan 0.000 0.578 61 D N -1.475 119.157 120.400 0.386 0.000 2.804 61 D HA 0.504 5.144 4.640 -0.001 0.000 0.309 61 D C -0.465 176.069 176.300 0.389 0.000 1.311 61 D CA 0.865 55.002 54.000 0.227 0.000 0.765 61 D CB 1.364 42.153 40.800 -0.018 0.000 1.293 61 D HN 0.977 nan 8.370 nan 0.000 0.434 62 G N 0.116 109.114 108.800 0.329 0.000 2.362 62 G HA2 0.242 4.202 3.960 -0.001 0.000 0.288 62 G HA3 0.242 4.202 3.960 -0.001 0.000 0.288 62 G C -0.819 174.039 174.900 -0.070 0.000 1.305 62 G CA 0.245 45.458 45.100 0.189 0.000 0.910 62 G HN 0.658 nan 8.290 nan 0.000 0.518 63 N N -0.328 118.055 118.700 -0.529 0.000 2.197 63 N HA 0.232 4.971 4.740 -0.001 0.000 0.228 63 N C -0.596 174.786 175.510 -0.214 0.000 1.212 63 N CA 0.266 53.137 53.050 -0.299 0.000 0.883 63 N CB 1.311 39.586 38.487 -0.353 0.000 1.107 63 N HN 0.556 nan 8.380 nan 0.000 0.519 64 D N 0.370 120.658 120.400 -0.186 0.000 2.479 64 D HA 0.057 4.696 4.640 -0.001 0.000 0.246 64 D C -0.005 176.258 176.300 -0.061 0.000 1.336 64 D CA -0.120 53.819 54.000 -0.101 0.000 0.967 64 D CB 1.992 42.738 40.800 -0.091 0.000 1.275 64 D HN -0.080 nan 8.370 nan 0.000 0.577 65 E N 2.755 122.922 120.200 -0.055 0.000 2.118 65 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 65 E C 1.449 177.989 176.600 -0.100 0.000 0.992 65 E CA 1.463 57.817 56.400 -0.076 0.000 0.804 65 E CB 0.119 29.774 29.700 -0.075 0.000 0.741 65 E HN 0.660 nan 8.360 nan 0.000 0.458 66 E N -0.233 119.916 120.200 -0.084 0.000 2.058 66 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 66 E C 2.106 178.635 176.600 -0.119 0.000 0.997 66 E CA 1.308 57.648 56.400 -0.099 0.000 0.801 66 E CB -0.145 29.509 29.700 -0.077 0.000 0.746 66 E HN 0.345 nan 8.360 nan 0.000 0.450 67 L N 0.523 121.702 121.223 -0.073 0.000 2.141 67 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 67 L C 2.557 179.420 176.870 -0.012 0.000 1.094 67 L CA 0.615 55.432 54.840 -0.038 0.000 0.763 67 L CB -0.322 41.783 42.059 0.077 0.000 0.908 67 L HN 0.222 nan 8.230 nan 0.000 0.437 68 I N 0.063 120.626 120.570 -0.013 0.000 2.226 68 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 68 I C 2.514 178.565 176.117 -0.110 0.000 1.100 68 I CA 1.455 62.755 61.300 0.000 0.000 1.374 68 I CB -0.188 37.788 38.000 -0.039 0.000 1.057 68 I HN 0.225 nan 8.210 nan 0.000 0.413 69 K N 0.562 120.852 120.400 -0.183 0.000 2.097 69 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 69 K C 2.094 178.586 176.600 -0.180 0.000 1.050 69 K CA 1.130 57.292 56.287 -0.207 0.000 0.938 69 K CB -0.140 32.243 32.500 -0.196 0.000 0.718 69 K HN 0.282 nan 8.250 nan 0.000 0.442 70 L N 0.548 121.618 121.223 -0.256 0.000 2.083 70 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 70 L C 2.539 179.266 176.870 -0.239 0.000 1.083 70 L CA 1.000 55.576 54.840 -0.440 0.000 0.752 70 L CB -0.452 41.021 42.059 -0.977 0.000 0.899 70 L HN 0.216 nan 8.230 nan 0.000 0.433 71 A N -0.559 122.270 122.820 0.015 0.000 1.898 71 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 71 A C 2.187 179.889 177.584 0.196 0.000 1.181 71 A CA 1.353 53.593 52.037 0.338 0.000 0.620 71 A CB -0.386 18.838 19.000 0.373 0.000 0.819 71 A HN 0.462 nan 8.150 nan 0.000 0.442 72 Q N -0.513 119.331 119.800 0.074 0.000 2.084 72 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 72 Q C 2.317 178.335 176.000 0.030 0.000 0.978 72 Q CA 1.755 57.580 55.803 0.036 0.000 0.844 72 Q CB -0.247 28.436 28.738 -0.092 0.000 0.898 72 Q HN 0.782 nan 8.270 nan 0.000 0.426 73 Q N -0.136 119.663 119.800 -0.001 0.000 2.020 73 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 73 Q C 2.198 178.225 176.000 0.045 0.000 0.982 73 Q CA 1.802 57.605 55.803 -0.000 0.000 0.838 73 Q CB -0.188 28.528 28.738 -0.037 0.000 0.899 73 Q HN 0.312 nan 8.270 nan 0.000 0.423 74 T N 0.976 115.591 114.554 0.101 0.000 2.746 74 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 74 T C 1.912 176.672 174.700 0.099 0.000 1.039 74 T CA 1.210 63.391 62.100 0.134 0.000 1.142 74 T CB -0.344 68.684 68.868 0.267 0.000 0.866 74 T HN 0.417 nan 8.240 nan 0.000 0.444 75 A N 1.134 124.024 122.820 0.116 0.000 1.902 75 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 75 A C 2.299 179.916 177.584 0.054 0.000 1.181 75 A CA 1.241 53.335 52.037 0.094 0.000 0.623 75 A CB -0.819 18.257 19.000 0.128 0.000 0.818 75 A HN 0.476 nan 8.150 nan 0.000 0.443 76 L N -0.990 120.261 121.223 0.046 0.000 2.027 76 L HA -0.197 4.143 4.340 -0.001 0.000 0.206 76 L C 2.628 179.507 176.870 0.015 0.000 1.074 76 L CA 1.792 56.646 54.840 0.024 0.000 0.745 76 L CB -0.440 41.629 42.059 0.017 0.000 0.898 76 L HN 0.334 nan 8.230 nan 0.000 0.433 77 K N 0.203 120.614 120.400 0.018 0.000 2.032 77 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 77 K C 2.031 178.631 176.600 0.000 0.000 1.048 77 K CA 1.477 57.770 56.287 0.010 0.000 0.927 77 K CB -0.189 32.322 32.500 0.018 0.000 0.712 77 K HN 0.225 nan 8.250 nan 0.000 0.441 78 I N -0.083 120.487 120.570 0.001 0.000 2.202 78 I HA -0.149 4.020 4.170 -0.001 0.000 0.242 78 I C 1.432 177.537 176.117 -0.021 0.000 1.091 78 I CA 1.160 62.447 61.300 -0.021 0.000 1.368 78 I CB -0.548 37.437 38.000 -0.026 0.000 1.058 78 I HN 0.451 nan 8.210 nan 0.000 0.410 79 G N 1.340 110.136 108.800 -0.008 0.000 2.258 79 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.274 79 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.274 79 G C 0.190 175.078 174.900 -0.020 0.000 1.021 79 G CA 0.292 45.386 45.100 -0.011 0.000 0.798 79 G HN 0.669 nan 8.290 nan 0.000 0.507 80 A N -0.004 122.805 122.820 -0.019 0.000 2.276 80 A HA 0.829 5.149 4.320 -0.001 0.000 0.316 80 A C 1.002 178.583 177.584 -0.005 0.000 1.229 80 A CA 0.447 52.474 52.037 -0.015 0.000 0.851 80 A CB 0.942 19.928 19.000 -0.023 0.000 1.165 80 A HN 1.761 nan 8.150 nan 0.000 0.513 81 G N 0.496 109.280 108.800 -0.026 0.000 2.321 81 G HA2 0.338 4.297 3.960 -0.001 0.000 0.237 81 G HA3 0.338 4.297 3.960 -0.001 0.000 0.237 81 G C 0.404 175.330 174.900 0.042 0.000 1.282 81 G CA 0.853 45.911 45.100 -0.069 0.000 0.886 81 G HN 1.213 nan 8.290 nan 0.000 0.528 82 H N -0.710 118.295 119.070 -0.108 0.000 3.211 82 H HA -0.181 4.374 4.556 -0.001 0.000 0.240 82 H C 0.581 176.032 175.328 0.205 0.000 1.148 82 H CA 0.517 56.567 56.048 0.004 0.000 1.160 82 H CB -1.421 28.476 29.762 0.225 0.000 1.232 82 H HN 0.599 nan 8.280 nan 0.000 0.321 83 T N 1.465 116.146 114.554 0.212 0.000 2.910 83 T HA 0.404 4.753 4.350 -0.001 0.000 0.293 83 T C -0.014 174.898 174.700 0.352 0.000 1.015 83 T CA 0.019 62.269 62.100 0.250 0.000 1.094 83 T CB 0.716 69.660 68.868 0.127 0.000 0.968 83 T HN 0.317 nan 8.240 nan 0.000 0.521 84 F N 0.380 120.520 119.950 0.317 0.000 2.576 84 F HA 0.849 5.376 4.527 -0.001 0.000 0.313 84 F C -1.363 174.569 175.800 0.219 0.000 1.078 84 F CA -1.398 56.798 58.000 0.328 0.000 0.921 84 F CB 0.999 40.217 39.000 0.364 0.000 1.232 84 F HN 0.260 nan 8.300 nan 0.000 0.459 85 V N 4.249 124.405 119.914 0.403 0.000 2.709 85 V HA 0.587 4.706 4.120 -0.001 0.000 0.308 85 V C -0.449 175.833 176.094 0.314 0.000 1.062 85 V CA -0.791 61.650 62.300 0.236 0.000 0.901 85 V CB 1.932 33.870 31.823 0.193 0.000 1.003 85 V HN 0.810 nan 8.190 nan 0.000 0.425 86 I N 3.838 124.517 120.570 0.181 0.000 2.533 86 I HA 0.505 4.675 4.170 -0.001 0.000 0.290 86 I C -1.538 174.593 176.117 0.024 0.000 1.056 86 I CA -0.581 60.841 61.300 0.203 0.000 1.057 86 I CB 2.265 40.394 38.000 0.216 0.000 1.240 86 I HN 0.491 nan 8.210 nan 0.000 0.423 87 Y N 6.205 126.608 120.300 0.172 0.000 2.393 87 Y HA 0.699 5.249 4.550 -0.001 0.000 0.341 87 Y C 0.011 176.000 175.900 0.148 0.000 0.988 87 Y CA -0.763 57.414 58.100 0.128 0.000 1.078 87 Y CB 1.992 40.510 38.460 0.097 0.000 1.203 87 Y HN 0.357 nan 8.280 nan 0.000 0.453 88 I N 0.280 120.991 120.570 0.236 0.000 2.828 88 I HA 0.749 4.919 4.170 -0.001 0.000 0.302 88 I C -1.401 174.781 176.117 0.109 0.000 1.101 88 I CA -1.127 60.283 61.300 0.183 0.000 1.031 88 I CB 2.608 40.682 38.000 0.123 0.000 1.231 88 I HN 0.492 nan 8.210 nan 0.000 0.427 89 K N 3.240 123.681 120.400 0.068 0.000 2.508 89 K HA 0.373 4.693 4.320 -0.001 0.000 0.260 89 K C -0.345 176.222 176.600 -0.055 0.000 0.949 89 K CA -0.686 55.599 56.287 -0.004 0.000 0.834 89 K CB 1.589 34.100 32.500 0.018 0.000 1.365 89 K HN 0.841 nan 8.250 nan 0.000 0.437 90 N N -0.067 118.550 118.700 -0.139 0.000 2.780 90 N HA -0.149 4.591 4.740 -0.001 0.000 0.248 90 N C -1.160 174.215 175.510 -0.225 0.000 1.102 90 N CA 1.495 54.450 53.050 -0.159 0.000 0.697 90 N CB -1.023 37.435 38.487 -0.048 0.000 1.028 90 N HN 0.929 nan 8.380 nan 0.000 0.554 91 G N -1.853 106.677 108.800 -0.450 0.000 2.356 91 G HA2 0.515 4.475 3.960 -0.001 0.000 0.294 91 G HA3 0.515 4.475 3.960 -0.001 0.000 0.294 91 G C -1.554 172.935 174.900 -0.686 0.000 1.423 91 G CA -0.802 44.027 45.100 -0.452 0.000 0.806 91 G HN 0.111 nan 8.290 nan 0.000 0.527 92 F N -0.768 119.222 119.950 0.067 0.000 2.593 92 F HA 0.595 5.121 4.527 -0.001 0.000 0.320 92 F C -1.597 174.223 175.800 0.032 0.000 1.060 92 F CA -2.148 55.884 58.000 0.054 0.000 0.940 92 F CB 2.187 41.226 39.000 0.066 0.000 1.268 92 F HN 0.243 nan 8.300 nan 0.000 0.475 93 P HA -0.176 nan 4.420 nan 0.000 0.216 93 P C 1.734 179.083 177.300 0.082 0.000 1.150 93 P CA 1.695 64.859 63.100 0.107 0.000 0.843 93 P CB -0.026 31.722 31.700 0.080 0.000 0.787 94 I N -3.553 117.071 120.570 0.089 0.000 2.700 94 I HA -0.193 3.977 4.170 -0.001 0.000 0.261 94 I C 1.366 177.519 176.117 0.060 0.000 1.219 94 I CA 1.637 62.960 61.300 0.038 0.000 1.463 94 I CB -1.041 36.942 38.000 -0.029 0.000 1.092 94 I HN -0.070 nan 8.210 nan 0.000 0.452 95 N N 1.208 119.972 118.700 0.107 0.000 2.331 95 N HA -0.067 4.673 4.740 -0.001 0.000 0.180 95 N C 1.492 177.020 175.510 0.030 0.000 1.019 95 N CA 1.437 54.540 53.050 0.088 0.000 0.881 95 N CB 0.278 38.831 38.487 0.110 0.000 0.972 95 N HN 0.523 nan 8.380 nan 0.000 0.435 96 V N -3.257 116.666 119.914 0.014 0.000 3.382 96 V HA 0.233 4.353 4.120 -0.001 0.000 0.296 96 V C 1.373 177.453 176.094 -0.023 0.000 1.529 96 V CA -0.176 62.108 62.300 -0.027 0.000 1.048 96 V CB -0.302 31.481 31.823 -0.067 0.000 0.878 96 V HN 0.145 nan 8.190 nan 0.000 0.442 97 L N 1.162 122.385 121.223 0.000 0.000 2.012 97 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 97 L C 2.479 179.345 176.870 -0.007 0.000 1.073 97 L CA 2.386 57.229 54.840 0.004 0.000 0.748 97 L CB -0.495 41.569 42.059 0.008 0.000 0.891 97 L HN 0.465 nan 8.230 nan 0.000 0.431 98 N N -0.049 118.643 118.700 -0.013 0.000 2.188 98 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 98 N C 1.835 177.325 175.510 -0.032 0.000 1.018 98 N CA 0.958 53.997 53.050 -0.019 0.000 0.858 98 N CB -0.211 38.266 38.487 -0.016 0.000 0.989 98 N HN 0.304 nan 8.380 nan 0.000 0.426 99 R N 0.485 120.959 120.500 -0.044 0.000 2.081 99 R HA 0.031 4.371 4.340 -0.001 0.000 0.235 99 R C 2.204 178.455 176.300 -0.081 0.000 1.131 99 R CA 0.923 56.982 56.100 -0.068 0.000 0.960 99 R CB -0.266 29.980 30.300 -0.091 0.000 0.856 99 R HN 0.243 nan 8.270 nan 0.000 0.436 100 I N 0.879 121.406 120.570 -0.071 0.000 2.179 100 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 100 I C 2.017 178.102 176.117 -0.052 0.000 1.088 100 I CA 1.449 62.703 61.300 -0.077 0.000 1.357 100 I CB -0.270 37.721 38.000 -0.014 0.000 1.051 100 I HN 0.119 nan 8.210 nan 0.000 0.409 101 K N 0.738 121.126 120.400 -0.019 0.000 2.152 101 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 101 K C 1.472 178.055 176.600 -0.028 0.000 1.048 101 K CA 1.258 57.538 56.287 -0.011 0.000 0.933 101 K CB -0.242 32.252 32.500 -0.010 0.000 0.721 101 K HN 0.329 nan 8.250 nan 0.000 0.447 102 N N 0.559 119.234 118.700 -0.042 0.000 2.461 102 N HA -0.012 4.728 4.740 -0.001 0.000 0.188 102 N C -0.211 175.264 175.510 -0.059 0.000 1.134 102 N CA 0.225 53.249 53.050 -0.044 0.000 0.878 102 N CB 0.223 38.685 38.487 -0.042 0.000 0.972 102 N HN -0.095 nan 8.380 nan 0.000 0.456 103 V N 2.786 122.647 119.914 -0.087 0.000 2.585 103 V HA -0.065 4.054 4.120 -0.001 0.000 0.296 103 V C 1.677 177.724 176.094 -0.078 0.000 1.035 103 V CA -0.088 62.144 62.300 -0.114 0.000 1.084 103 V CB 0.761 32.468 31.823 -0.193 0.000 0.953 103 V HN 0.380 nan 8.190 nan 0.000 0.483 104 E N 2.707 122.873 120.200 -0.056 0.000 2.333 104 E HA -0.249 4.101 4.350 -0.001 0.000 0.198 104 E C 1.168 177.792 176.600 0.041 0.000 1.007 104 E CA 1.390 57.786 56.400 -0.006 0.000 0.845 104 E CB 0.113 29.817 29.700 0.005 0.000 0.766 104 E HN 0.817 nan 8.360 nan 0.000 0.507 105 E N 0.836 121.010 120.200 -0.043 0.000 2.190 105 E HA 0.047 4.396 4.350 -0.001 0.000 0.191 105 E C 0.122 176.765 176.600 0.071 0.000 0.978 105 E CA 0.169 56.524 56.400 -0.076 0.000 0.839 105 E CB 0.464 29.963 29.700 -0.335 0.000 0.787 105 E HN 0.003 nan 8.360 nan 0.000 0.473 106 V N 1.732 121.626 119.914 -0.033 0.000 2.540 106 V HA -0.082 4.037 4.120 -0.001 0.000 0.297 106 V C 1.213 177.356 176.094 0.083 0.000 1.024 106 V CA 0.211 62.524 62.300 0.022 0.000 1.105 106 V CB 1.193 32.986 31.823 -0.050 0.000 0.938 106 V HN 0.050 nan 8.190 nan 0.000 0.482 107 V N 5.444 125.428 119.914 0.118 0.000 2.575 107 V HA 0.162 4.282 4.120 -0.001 0.000 0.242 107 V C 0.738 176.827 176.094 -0.009 0.000 1.045 107 V CA 1.365 63.696 62.300 0.051 0.000 1.065 107 V CB -0.352 31.506 31.823 0.059 0.000 0.717 107 V HN 1.065 nan 8.190 nan 0.000 0.467 108 R N -0.876 119.596 120.500 -0.045 0.000 2.741 108 R HA 0.566 4.906 4.340 -0.001 0.000 0.276 108 R C -1.925 174.209 176.300 -0.276 0.000 1.028 108 R CA -0.893 55.106 56.100 -0.167 0.000 0.865 108 R CB 1.210 31.350 30.300 -0.267 0.000 1.268 108 R HN 0.044 nan 8.270 nan 0.000 0.475 109 I N 1.656 122.057 120.570 -0.282 0.000 2.406 109 I HA 0.322 4.492 4.170 -0.001 0.000 0.290 109 I C -0.083 175.842 176.117 -0.320 0.000 0.999 109 I CA -0.799 60.336 61.300 -0.275 0.000 1.124 109 I CB 1.596 39.560 38.000 -0.060 0.000 1.289 109 I HN 0.563 nan 8.210 nan 0.000 0.441 110 F N 4.066 123.954 119.950 -0.104 0.000 2.387 110 F HA 0.368 4.894 4.527 -0.001 0.000 0.294 110 F C 1.161 176.919 175.800 -0.070 0.000 1.093 110 F CA 0.099 58.050 58.000 -0.081 0.000 1.420 110 F CB 0.103 39.041 39.000 -0.102 0.000 1.086 110 F HN 0.505 nan 8.300 nan 0.000 0.531 111 A N -0.753 122.118 122.820 0.085 0.000 2.608 111 A HA 0.814 5.133 4.320 -0.001 0.000 0.292 111 A C -1.621 175.960 177.584 -0.004 0.000 1.066 111 A CA -0.182 51.874 52.037 0.032 0.000 0.676 111 A CB 0.583 19.598 19.000 0.025 0.000 1.277 111 A HN 0.264 nan 8.150 nan 0.000 0.413 112 A N 0.733 123.549 122.820 -0.006 0.000 2.530 112 A HA 0.841 5.161 4.320 -0.001 0.000 0.279 112 A C -0.506 177.076 177.584 -0.004 0.000 1.109 112 A CA 0.363 52.396 52.037 -0.006 0.000 0.763 112 A CB 0.984 19.989 19.000 0.008 0.000 1.257 112 A HN 2.155 nan 8.150 nan 0.000 0.424 113 T N 0.048 114.596 114.554 -0.010 0.000 2.700 113 T HA 0.632 4.981 4.350 -0.001 0.000 0.307 113 T C -0.108 174.598 174.700 0.010 0.000 1.580 113 T CA 0.694 62.794 62.100 -0.001 0.000 0.992 113 T CB 1.307 70.164 68.868 -0.019 0.000 1.577 113 T HN 1.681 nan 8.240 nan 0.000 0.496 114 A N 1.432 124.265 122.820 0.022 0.000 2.551 114 A HA 0.434 4.753 4.320 -0.001 0.000 0.252 114 A C 0.495 178.088 177.584 0.015 0.000 1.199 114 A CA -0.201 51.862 52.037 0.042 0.000 0.972 114 A CB 0.062 19.110 19.000 0.080 0.000 1.153 114 A HN 0.630 nan 8.150 nan 0.000 0.559 115 N N 1.290 119.976 118.700 -0.024 0.000 2.381 115 N HA 0.330 5.070 4.740 -0.001 0.000 0.254 115 N C -2.885 172.579 175.510 -0.078 0.000 1.264 115 N CA -1.403 51.600 53.050 -0.079 0.000 0.942 115 N CB -0.165 38.236 38.487 -0.143 0.000 1.190 115 N HN -0.019 nan 8.380 nan 0.000 0.495 116 P HA 0.055 nan 4.420 nan 0.000 0.264 116 P C -0.634 176.629 177.300 -0.062 0.000 1.193 116 P CA 0.105 63.167 63.100 -0.063 0.000 0.763 116 P CB 0.427 32.090 31.700 -0.062 0.000 0.810 117 L N 3.770 124.982 121.223 -0.018 0.000 2.408 117 L HA 0.435 4.775 4.340 -0.001 0.000 0.268 117 L C -0.888 175.980 176.870 -0.003 0.000 0.986 117 L CA -0.254 54.576 54.840 -0.017 0.000 0.820 117 L CB 2.015 44.063 42.059 -0.017 0.000 1.303 117 L HN 0.284 nan 8.230 nan 0.000 0.411 118 Q N 3.036 122.831 119.800 -0.009 0.000 2.353 118 Q HA 0.702 5.041 4.340 -0.001 0.000 0.268 118 Q C -1.528 174.453 176.000 -0.031 0.000 1.045 118 Q CA -0.888 54.909 55.803 -0.009 0.000 0.811 118 Q CB 2.917 31.655 28.738 0.000 0.000 1.305 118 Q HN 0.517 nan 8.270 nan 0.000 0.447 119 V N 3.760 123.647 119.914 -0.044 0.000 2.417 119 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 119 V C -0.424 175.616 176.094 -0.089 0.000 1.024 119 V CA -0.692 61.556 62.300 -0.086 0.000 0.861 119 V CB 1.361 33.121 31.823 -0.105 0.000 0.985 119 V HN 0.628 nan 8.190 nan 0.000 0.436 120 L N 5.710 126.867 121.223 -0.110 0.000 2.265 120 L HA 0.547 4.887 4.340 -0.001 0.000 0.288 120 L C -0.574 176.224 176.870 -0.121 0.000 1.058 120 L CA -0.434 54.350 54.840 -0.092 0.000 0.809 120 L CB 1.256 43.271 42.059 -0.074 0.000 1.179 120 L HN 0.347 nan 8.230 nan 0.000 0.429 121 V N 2.782 122.642 119.914 -0.090 0.000 2.444 121 V HA 0.588 4.708 4.120 -0.001 0.000 0.294 121 V C 0.341 176.399 176.094 -0.059 0.000 1.022 121 V CA -0.615 61.631 62.300 -0.089 0.000 0.850 121 V CB 1.640 33.417 31.823 -0.076 0.000 0.992 121 V HN 0.858 nan 8.190 nan 0.000 0.426 122 A N 3.810 126.597 122.820 -0.055 0.000 2.310 122 A HA 0.747 5.066 4.320 -0.001 0.000 0.299 122 A C -0.197 177.370 177.584 -0.028 0.000 1.147 122 A CA -0.411 51.605 52.037 -0.034 0.000 0.818 122 A CB 0.775 19.758 19.000 -0.027 0.000 1.096 122 A HN 0.882 nan 8.150 nan 0.000 0.495 123 E N 0.935 121.122 120.200 -0.020 0.000 2.199 123 E HA 0.540 4.890 4.350 -0.001 0.000 0.265 123 E C -0.126 176.467 176.600 -0.012 0.000 0.882 123 E CA -0.438 55.952 56.400 -0.017 0.000 0.759 123 E CB 1.400 31.090 29.700 -0.016 0.000 1.148 123 E HN 0.830 nan 8.360 nan 0.000 0.412 124 T N 0.100 114.648 114.554 -0.010 0.000 2.762 124 T HA 0.210 4.559 4.350 -0.001 0.000 0.272 124 T C 0.836 175.532 174.700 -0.006 0.000 0.982 124 T CA -0.208 61.888 62.100 -0.007 0.000 1.013 124 T CB 0.757 69.623 68.868 -0.004 0.000 1.309 124 T HN 0.461 nan 8.240 nan 0.000 0.572 125 D N -0.827 119.571 120.400 -0.005 0.000 2.264 125 D HA -0.133 4.507 4.640 -0.001 0.000 0.208 125 D C 1.634 177.931 176.300 -0.005 0.000 0.966 125 D CA 0.961 54.958 54.000 -0.004 0.000 0.864 125 D CB -0.225 40.574 40.800 -0.003 0.000 0.933 125 D HN 0.690 nan 8.370 nan 0.000 0.499 126 Q N 0.152 119.948 119.800 -0.006 0.000 2.134 126 Q HA 0.230 4.569 4.340 -0.001 0.000 0.195 126 Q C 0.819 176.812 176.000 -0.012 0.000 0.958 126 Q CA 1.172 56.970 55.803 -0.008 0.000 0.840 126 Q CB 0.388 29.122 28.738 -0.006 0.000 0.918 126 Q HN 0.332 nan 8.270 nan 0.000 0.467 127 G N -0.548 108.245 108.800 -0.012 0.000 2.474 127 G HA2 0.391 4.350 3.960 -0.001 0.000 0.234 127 G HA3 0.391 4.350 3.960 -0.001 0.000 0.234 127 G C -1.457 173.433 174.900 -0.016 0.000 1.204 127 G CA -0.939 44.151 45.100 -0.016 0.000 0.939 127 G HN 0.114 nan 8.290 nan 0.000 0.491 128 R N -0.906 119.583 120.500 -0.019 0.000 2.740 128 R HA 0.676 5.016 4.340 -0.001 0.000 0.282 128 R C -0.464 175.824 176.300 -0.021 0.000 0.969 128 R CA -0.331 55.755 56.100 -0.023 0.000 0.918 128 R CB 2.296 32.580 30.300 -0.028 0.000 1.175 128 R HN 0.872 nan 8.270 nan 0.000 0.464 129 G N 0.612 109.394 108.800 -0.031 0.000 2.682 129 G HA2 0.435 4.394 3.960 -0.001 0.000 0.300 129 G HA3 0.435 4.394 3.960 -0.001 0.000 0.300 129 G C -1.228 173.618 174.900 -0.090 0.000 1.391 129 G CA -0.501 44.581 45.100 -0.030 0.000 0.990 129 G HN 0.319 nan 8.290 nan 0.000 0.501 130 V N 2.651 122.464 119.914 -0.170 0.000 2.488 130 V HA 0.193 4.313 4.120 -0.001 0.000 0.277 130 V C 1.390 177.304 176.094 -0.299 0.000 1.046 130 V CA -0.072 62.003 62.300 -0.376 0.000 0.986 130 V CB 0.966 32.243 31.823 -0.910 0.000 0.989 130 V HN 0.749 nan 8.190 nan 0.000 0.475 131 I N 1.667 122.109 120.570 -0.212 0.000 4.018 131 I HA 0.730 4.900 4.170 -0.001 0.000 0.337 131 I C 0.733 176.796 176.117 -0.089 0.000 1.327 131 I CA 0.322 61.562 61.300 -0.101 0.000 1.100 131 I CB 0.426 38.394 38.000 -0.054 0.000 1.025 131 I HN 0.698 nan 8.210 nan 0.000 0.396 132 G N 1.068 109.762 108.800 -0.177 0.000 2.341 132 G HA2 0.397 4.357 3.960 -0.001 0.000 0.293 132 G HA3 0.397 4.357 3.960 -0.001 0.000 0.293 132 G C -1.414 173.417 174.900 -0.114 0.000 1.298 132 G CA -0.079 44.964 45.100 -0.094 0.000 0.868 132 G HN 0.592 nan 8.290 nan 0.000 0.540 133 V N -3.193 116.695 119.914 -0.045 0.000 3.159 133 V HA 0.904 5.024 4.120 -0.001 0.000 0.308 133 V C -0.819 175.266 176.094 -0.015 0.000 1.190 133 V CA -1.084 61.192 62.300 -0.039 0.000 1.037 133 V CB 1.768 33.577 31.823 -0.022 0.000 1.060 133 V HN 1.268 nan 8.190 nan 0.000 0.437 134 V N 2.387 122.293 119.914 -0.014 0.000 2.304 134 V HA 0.469 4.588 4.120 -0.001 0.000 0.278 134 V C -0.794 175.290 176.094 -0.016 0.000 1.018 134 V CA 0.019 62.318 62.300 -0.003 0.000 0.814 134 V CB 0.905 32.735 31.823 0.011 0.000 1.021 134 V HN 1.007 nan 8.190 nan 0.000 0.440 135 D N 4.244 124.631 120.400 -0.023 0.000 2.412 135 D HA 0.564 5.203 4.640 -0.001 0.000 0.224 135 D C 0.661 176.906 176.300 -0.091 0.000 1.093 135 D CA 1.420 55.391 54.000 -0.049 0.000 0.850 135 D CB 1.293 42.074 40.800 -0.031 0.000 1.046 135 D HN 0.823 nan 8.370 nan 0.000 0.507 136 G N 2.497 111.188 108.800 -0.181 0.000 2.598 136 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 136 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 136 G C -0.708 174.016 174.900 -0.292 0.000 1.302 136 G CA -0.174 44.696 45.100 -0.384 0.000 0.903 136 G HN 0.415 nan 8.290 nan 0.000 0.575 137 Y N 0.231 120.537 120.300 0.011 0.000 2.596 137 Y HA 0.669 5.219 4.550 -0.001 0.000 0.326 137 Y C 1.411 177.314 175.900 0.006 0.000 1.167 137 Y CA -0.400 57.705 58.100 0.008 0.000 1.246 137 Y CB 0.411 38.876 38.460 0.009 0.000 1.347 137 Y HN 0.961 nan 8.280 nan 0.000 0.515 138 T N 0.184 114.857 114.554 0.199 0.000 2.868 138 T HA 0.387 4.737 4.350 -0.001 0.000 0.292 138 T C -2.290 172.461 174.700 0.085 0.000 1.028 138 T CA -1.461 60.700 62.100 0.101 0.000 1.059 138 T CB 0.462 69.371 68.868 0.067 0.000 0.991 138 T HN 0.416 nan 8.240 nan 0.000 0.531 139 P HA 0.254 nan 4.420 nan 0.000 0.271 139 P C 0.069 177.388 177.300 0.032 0.000 1.216 139 P CA -0.468 62.656 63.100 0.041 0.000 0.776 139 P CB 0.985 32.702 31.700 0.027 0.000 0.881 140 L N 0.719 121.959 121.223 0.029 0.000 2.575 140 L HA 0.373 4.712 4.340 -0.001 0.000 0.228 140 L C 1.261 178.138 176.870 0.012 0.000 1.075 140 L CA 0.460 55.311 54.840 0.018 0.000 0.867 140 L CB 0.191 42.261 42.059 0.018 0.000 1.097 140 L HN 0.643 nan 8.230 nan 0.000 0.485 141 G N -0.231 108.576 108.800 0.013 0.000 2.489 141 G HA2 0.450 4.410 3.960 -0.001 0.000 0.305 141 G HA3 0.450 4.410 3.960 -0.001 0.000 0.305 141 G C -1.716 173.188 174.900 0.007 0.000 1.311 141 G CA -0.625 44.480 45.100 0.008 0.000 0.813 141 G HN -0.141 nan 8.290 nan 0.000 0.480 142 I N 1.381 121.953 120.570 0.004 0.000 2.377 142 I HA 0.283 4.452 4.170 -0.001 0.000 0.293 142 I C 0.651 176.768 176.117 -0.000 0.000 0.987 142 I CA -0.708 60.593 61.300 0.002 0.000 1.185 142 I CB 1.785 39.785 38.000 0.001 0.000 1.341 142 I HN 0.778 nan 8.210 nan 0.000 0.455 143 E N 4.600 124.799 120.200 -0.002 0.000 2.415 143 E HA 0.172 4.522 4.350 -0.001 0.000 0.262 143 E C -0.292 176.305 176.600 -0.005 0.000 1.038 143 E CA -0.553 55.844 56.400 -0.004 0.000 0.921 143 E CB 0.802 30.497 29.700 -0.008 0.000 0.950 143 E HN 0.657 nan 8.360 nan 0.000 0.438 144 T N 0.338 114.889 114.554 -0.006 0.000 2.884 144 T HA 0.163 4.513 4.350 -0.001 0.000 0.277 144 T C 0.950 175.646 174.700 -0.008 0.000 0.976 144 T CA -0.783 61.313 62.100 -0.006 0.000 0.956 144 T CB 1.210 70.075 68.868 -0.005 0.000 1.113 144 T HN 0.506 nan 8.240 nan 0.000 0.554 145 E N 0.347 120.542 120.200 -0.007 0.000 2.110 145 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 145 E C 2.407 179.001 176.600 -0.010 0.000 0.988 145 E CA 1.556 57.951 56.400 -0.009 0.000 0.804 145 E CB -0.998 28.698 29.700 -0.007 0.000 0.745 145 E HN 0.786 nan 8.360 nan 0.000 0.458 146 A N 1.768 124.583 122.820 -0.009 0.000 1.933 146 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 146 A C 1.826 179.402 177.584 -0.013 0.000 1.175 146 A CA 1.710 53.742 52.037 -0.010 0.000 0.628 146 A CB -0.317 18.679 19.000 -0.007 0.000 0.814 146 A HN 0.086 nan 8.150 nan 0.000 0.444 147 D N 0.015 120.408 120.400 -0.013 0.000 2.144 147 D HA -0.093 4.547 4.640 -0.001 0.000 0.200 147 D C 1.896 178.182 176.300 -0.022 0.000 0.978 147 D CA 1.090 55.080 54.000 -0.016 0.000 0.833 147 D CB -0.280 40.513 40.800 -0.012 0.000 0.961 147 D HN 0.533 nan 8.370 nan 0.000 0.470 148 I N 1.026 121.585 120.570 -0.020 0.000 2.252 148 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 148 I C 2.367 178.468 176.117 -0.027 0.000 1.102 148 I CA 0.884 62.170 61.300 -0.023 0.000 1.385 148 I CB -0.097 37.893 38.000 -0.018 0.000 1.064 148 I HN -0.128 nan 8.210 nan 0.000 0.414 149 K N 0.676 121.062 120.400 -0.023 0.000 2.063 149 K HA -0.237 4.083 4.320 -0.001 0.000 0.208 149 K C 1.947 178.528 176.600 -0.032 0.000 1.048 149 K CA 1.483 57.755 56.287 -0.024 0.000 0.928 149 K CB -0.395 32.094 32.500 -0.018 0.000 0.713 149 K HN 0.418 nan 8.250 nan 0.000 0.442 150 E N 0.904 121.083 120.200 -0.034 0.000 2.072 150 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 150 E C 2.044 178.603 176.600 -0.068 0.000 0.985 150 E CA 1.060 57.434 56.400 -0.044 0.000 0.801 150 E CB 0.083 29.762 29.700 -0.035 0.000 0.750 150 E HN 0.335 nan 8.360 nan 0.000 0.452 151 R N 0.388 120.849 120.500 -0.066 0.000 2.148 151 R HA -0.056 4.283 4.340 -0.001 0.000 0.223 151 R C 1.944 178.187 176.300 -0.094 0.000 1.088 151 R CA 1.145 57.192 56.100 -0.088 0.000 0.985 151 R CB -0.147 30.112 30.300 -0.069 0.000 0.880 151 R HN -0.022 nan 8.270 nan 0.000 0.451 152 K N 1.067 121.427 120.400 -0.067 0.000 2.062 152 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 152 K C 1.925 178.487 176.600 -0.063 0.000 1.051 152 K CA 1.622 57.876 56.287 -0.055 0.000 0.941 152 K CB 0.036 32.514 32.500 -0.036 0.000 0.719 152 K HN 0.350 nan 8.250 nan 0.000 0.440 153 E N 0.905 121.065 120.200 -0.066 0.000 2.106 153 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 153 E C 1.972 178.505 176.600 -0.112 0.000 0.984 153 E CA 0.646 57.008 56.400 -0.064 0.000 0.806 153 E CB -0.060 29.610 29.700 -0.050 0.000 0.750 153 E HN 0.084 nan 8.360 nan 0.000 0.458 154 L N 1.152 122.266 121.223 -0.182 0.000 1.989 154 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 154 L C 2.102 178.698 176.870 -0.458 0.000 1.071 154 L CA 1.664 56.275 54.840 -0.382 0.000 0.749 154 L CB -0.371 41.436 42.059 -0.420 0.000 0.890 154 L HN 0.126 nan 8.230 nan 0.000 0.431 155 L N -1.055 120.022 121.223 -0.243 0.000 2.131 155 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 155 L C 2.730 179.617 176.870 0.028 0.000 1.092 155 L CA 1.173 55.980 54.840 -0.055 0.000 0.759 155 L CB -0.561 41.500 42.059 0.004 0.000 0.903 155 L HN 0.287 nan 8.230 nan 0.000 0.435 156 R N 0.060 120.550 120.500 -0.017 0.000 2.090 156 R HA -0.144 4.195 4.340 -0.001 0.000 0.228 156 R C 2.282 178.596 176.300 0.022 0.000 1.110 156 R CA 0.909 57.015 56.100 0.009 0.000 0.973 156 R CB -0.163 30.135 30.300 -0.003 0.000 0.869 156 R HN 0.286 nan 8.270 nan 0.000 0.440 157 K N 0.300 120.709 120.400 0.015 0.000 2.057 157 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 157 K C 1.508 178.243 176.600 0.226 0.000 1.050 157 K CA 1.170 57.511 56.287 0.090 0.000 0.935 157 K CB 0.035 32.587 32.500 0.086 0.000 0.715 157 K HN -0.004 nan 8.250 nan 0.000 0.439 158 F N 0.348 120.253 119.950 -0.075 0.000 2.502 158 F HA 0.131 4.657 4.527 -0.001 0.000 0.298 158 F C 1.693 177.270 175.800 -0.372 0.000 1.111 158 F CA 1.029 58.910 58.000 -0.198 0.000 1.445 158 F CB -0.404 38.512 39.000 -0.140 0.000 1.081 158 F HN 0.395 nan 8.300 nan 0.000 0.558 159 G N -1.429 107.342 108.800 -0.048 0.000 2.132 159 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.234 159 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.234 159 G C 0.787 175.606 174.900 -0.136 0.000 0.989 159 G CA 0.304 45.337 45.100 -0.112 0.000 0.676 159 G HN 0.351 nan 8.290 nan 0.000 0.522 160 Y N 0.258 120.602 120.300 0.074 0.000 2.314 160 Y HA 0.295 4.845 4.550 -0.001 0.000 0.294 160 Y C 1.735 177.647 175.900 0.021 0.000 1.119 160 Y CA 1.221 59.347 58.100 0.044 0.000 1.179 160 Y CB 0.288 38.772 38.460 0.039 0.000 1.025 160 Y HN 0.116 nan 8.280 nan 0.000 0.541 161 K N 0.060 120.554 120.400 0.157 0.000 2.443 161 K HA 0.452 4.771 4.320 -0.001 0.000 0.251 161 K C -0.422 176.206 176.600 0.047 0.000 0.972 161 K CA -0.878 55.459 56.287 0.084 0.000 0.833 161 K CB 2.445 34.982 32.500 0.061 0.000 1.317 161 K HN -0.165 nan 8.250 nan 0.000 0.441 162 R N 0.000 120.519 120.500 0.031 0.000 2.786 162 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 162 R CA 0.000 56.111 56.100 0.019 0.000 0.921 162 R CB 0.000 30.310 30.300 0.016 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535