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 2pwj_1_D DATA FIRST_RESID 9 DATA SEQUENCE ILSAASNVSL QKARTWDEGV ESKFSTTPVN DIFKDKKVVI FGLPGAYTGV DATA SEQUENCE CSSKHVPPYK HNIDKFKAKG VDSVICVAIN DPYTVNAWAE KIQAKDAIEF DATA SEQUENCE YGDFDGSFHK SLELTTDLSA GLLGIRSERW SAYVVDGKVK ALNVEESPSD DATA SEQUENCE VKVSGAETIL GQI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.056 176.117 -0.101 0.000 1.063 9 I CA 0.000 61.251 61.300 -0.083 0.000 1.566 9 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 10 L N 3.940 125.103 121.223 -0.099 0.000 1.576 10 L HA -0.115 4.227 4.340 0.002 0.000 0.651 10 L C -0.290 176.499 176.870 -0.135 0.000 1.027 10 L CA 0.694 55.470 54.840 -0.107 0.000 1.359 10 L CB -0.551 41.443 42.059 -0.108 0.000 2.192 10 L HN 0.667 nan 8.230 nan 0.000 1.036 11 S N 3.060 118.688 115.700 -0.121 0.000 2.546 11 S HA 0.599 5.070 4.470 0.002 0.000 0.290 11 S C 1.028 175.536 174.600 -0.154 0.000 1.262 11 S CA 0.183 58.301 58.200 -0.137 0.000 1.083 11 S CB 0.374 63.513 63.200 -0.103 0.000 0.859 11 S HN 1.219 nan 8.310 nan 0.000 0.495 12 A N 3.982 126.677 122.820 -0.209 0.000 2.520 12 A HA 0.573 4.895 4.320 0.002 0.000 0.235 12 A C 1.118 178.618 177.584 -0.139 0.000 1.065 12 A CA 0.362 52.271 52.037 -0.213 0.000 0.764 12 A CB -0.039 18.770 19.000 -0.318 0.000 1.002 12 A HN 1.680 nan 8.150 nan 0.000 0.502 13 A N -0.121 122.636 122.820 -0.105 0.000 1.480 13 A HA 0.516 4.838 4.320 0.002 0.000 0.207 13 A C 0.577 178.141 177.584 -0.033 0.000 1.923 13 A CA 0.844 52.846 52.037 -0.059 0.000 1.531 13 A CB -0.064 18.903 19.000 -0.055 0.000 1.476 13 A HN 1.477 nan 8.150 nan 0.000 0.317 14 S N 0.644 116.317 115.700 -0.045 0.000 4.066 14 S HA 0.144 4.615 4.470 0.002 0.000 0.088 14 S C -0.670 173.902 174.600 -0.048 0.000 0.858 14 S CA 0.003 58.185 58.200 -0.030 0.000 0.838 14 S CB -0.913 62.281 63.200 -0.011 0.000 0.964 14 S HN 0.878 nan 8.310 nan 0.000 0.735 15 N N -0.713 117.943 118.700 -0.074 0.000 3.061 15 N HA 0.689 5.430 4.740 0.002 0.000 0.346 15 N C -0.648 174.798 175.510 -0.107 0.000 1.392 15 N CA -0.942 52.057 53.050 -0.085 0.000 0.762 15 N CB 0.415 38.844 38.487 -0.096 0.000 1.367 15 N HN -0.059 nan 8.380 nan 0.000 0.607 16 V N 1.410 121.257 119.914 -0.112 0.000 2.304 16 V HA 0.171 4.292 4.120 0.002 0.000 0.262 16 V C 0.707 176.696 176.094 -0.174 0.000 1.061 16 V CA -0.332 61.892 62.300 -0.127 0.000 0.872 16 V CB 0.034 31.803 31.823 -0.091 0.000 1.077 16 V HN 0.773 nan 8.190 nan 0.000 0.480 17 S N 4.227 119.775 115.700 -0.253 0.000 2.407 17 S HA -0.104 4.367 4.470 0.002 0.000 0.235 17 S C 1.102 175.556 174.600 -0.242 0.000 1.036 17 S CA 0.928 58.931 58.200 -0.330 0.000 1.013 17 S CB -0.339 62.530 63.200 -0.551 0.000 0.820 17 S HN 0.650 nan 8.310 nan 0.000 0.476 18 L N 2.414 123.529 121.223 -0.181 0.000 2.891 18 L HA -0.048 4.293 4.340 0.002 0.000 0.290 18 L C -0.094 176.735 176.870 -0.068 0.000 1.093 18 L CA 0.159 54.946 54.840 -0.088 0.000 1.108 18 L CB -0.544 41.485 42.059 -0.050 0.000 1.488 18 L HN 0.218 nan 8.230 nan 0.000 0.447 19 Q N 1.672 121.443 119.800 -0.050 0.000 2.304 19 Q HA 0.167 4.508 4.340 0.002 0.000 0.270 19 Q C 0.176 176.183 176.000 0.011 0.000 1.035 19 Q CA -0.552 55.228 55.803 -0.039 0.000 0.781 19 Q CB 1.895 30.584 28.738 -0.082 0.000 1.261 19 Q HN 0.188 nan 8.270 nan 0.000 0.444 20 K N 1.528 121.937 120.400 0.015 0.000 3.007 20 K HA -0.027 4.294 4.320 0.002 0.000 0.240 20 K C -0.079 176.559 176.600 0.064 0.000 0.807 20 K CA 0.278 56.587 56.287 0.038 0.000 0.993 20 K CB -0.316 32.204 32.500 0.033 0.000 0.856 20 K HN 0.656 nan 8.250 nan 0.000 0.449 21 A N 1.355 124.224 122.820 0.081 0.000 2.336 21 A HA 0.515 4.836 4.320 0.002 0.000 0.278 21 A C -0.042 177.591 177.584 0.081 0.000 1.371 21 A CA -0.311 51.794 52.037 0.113 0.000 0.842 21 A CB 0.476 19.577 19.000 0.169 0.000 1.363 21 A HN 0.529 nan 8.150 nan 0.000 0.517 22 R N -1.576 118.937 120.500 0.022 0.000 2.687 22 R HA 0.515 4.856 4.340 0.002 0.000 0.265 22 R C -1.461 174.433 176.300 -0.677 0.000 1.048 22 R CA 0.131 56.144 56.100 -0.145 0.000 0.884 22 R CB 0.014 30.361 30.300 0.079 0.000 1.258 22 R HN 0.969 nan 8.270 nan 0.000 0.469 23 T N -2.001 112.026 114.554 -0.879 0.000 2.910 23 T HA 0.776 5.127 4.350 0.002 0.000 0.287 23 T C 0.038 174.118 174.700 -1.033 0.000 1.050 23 T CA -0.654 60.552 62.100 -1.489 0.000 1.011 23 T CB 1.519 69.837 68.868 -0.916 0.000 1.195 23 T HN 0.720 nan 8.240 nan 0.000 0.540 24 W N -0.299 121.121 121.300 0.200 0.000 3.154 24 W HA 0.783 5.444 4.660 0.001 0.000 0.643 24 W C 0.443 176.938 176.519 -0.040 0.000 2.365 24 W CA -0.254 57.141 57.345 0.084 0.000 0.978 24 W CB 0.147 29.610 29.460 0.004 0.000 3.075 24 W HN 0.626 nan 8.180 nan 0.000 0.635 25 D N -2.613 117.837 120.400 0.083 0.000 1.707 25 D HA -0.128 4.513 4.640 0.002 0.000 0.835 25 D C 0.717 176.960 176.300 -0.096 0.000 0.337 25 D CA 0.557 54.498 54.000 -0.098 0.000 1.351 25 D CB -0.395 40.295 40.800 -0.184 0.000 0.996 25 D HN 0.400 nan 8.370 nan 0.000 0.370 26 E N 0.583 120.725 120.200 -0.096 0.000 3.597 26 E HA 0.611 4.962 4.350 0.002 0.000 0.372 26 E C 0.508 177.114 176.600 0.010 0.000 0.630 26 E CA -0.453 55.917 56.400 -0.050 0.000 2.363 26 E CB 0.751 30.444 29.700 -0.011 0.000 2.062 26 E HN 0.089 nan 8.360 nan 0.000 0.569 27 G N -0.329 108.528 108.800 0.095 0.000 4.341 27 G HA2 0.354 4.315 3.960 0.002 0.000 0.251 27 G HA3 0.354 4.315 3.960 0.002 0.000 0.251 27 G C -0.251 174.753 174.900 0.173 0.000 1.036 27 G CA -0.434 44.763 45.100 0.161 0.000 0.708 27 G HN 0.295 nan 8.290 nan 0.000 0.510 28 V N -0.995 119.122 119.914 0.339 0.000 5.767 28 V HA -0.214 3.907 4.120 0.002 0.000 0.311 28 V C 0.239 176.279 176.094 -0.090 0.000 0.532 28 V CA 1.200 63.476 62.300 -0.041 0.000 0.659 28 V CB -2.267 29.464 31.823 -0.153 0.000 0.353 28 V HN 0.751 nan 8.190 nan 0.000 1.082 29 E N 0.203 120.361 120.200 -0.070 0.000 2.109 29 E HA 0.524 4.876 4.350 0.002 0.000 0.278 29 E C 0.199 176.590 176.600 -0.348 0.000 0.954 29 E CA -0.351 55.960 56.400 -0.149 0.000 0.779 29 E CB 1.407 31.056 29.700 -0.084 0.000 1.093 29 E HN 0.445 nan 8.360 nan 0.000 0.401 30 S N 4.096 119.575 115.700 -0.369 0.000 2.466 30 S HA 0.034 4.506 4.470 0.002 0.000 0.286 30 S C 0.767 175.150 174.600 -0.363 0.000 1.221 30 S CA -0.039 57.844 58.200 -0.529 0.000 1.091 30 S CB 0.104 63.174 63.200 -0.217 0.000 0.956 30 S HN 0.697 nan 8.310 nan 0.000 0.501 31 K N 2.000 122.111 120.400 -0.481 0.000 1.796 31 K HA -0.040 4.281 4.320 0.002 0.000 0.105 31 K C 0.060 176.693 176.600 0.055 0.000 2.302 31 K CA 0.036 56.260 56.287 -0.105 0.000 1.130 31 K CB -0.652 31.801 32.500 -0.078 0.000 2.552 31 K HN 0.507 nan 8.250 nan 0.000 0.410 32 F N 3.037 123.016 119.950 0.049 0.000 3.034 32 F HA -0.261 4.267 4.527 0.002 0.000 0.286 32 F C 0.401 176.240 175.800 0.066 0.000 0.804 32 F CA 0.839 58.870 58.000 0.052 0.000 1.161 32 F CB -2.291 36.719 39.000 0.016 0.000 1.317 32 F HN 0.329 nan 8.300 nan 0.000 0.453 33 S N 0.304 116.100 115.700 0.160 0.000 2.562 33 S HA 0.527 4.998 4.470 0.002 0.000 0.281 33 S C 0.419 175.142 174.600 0.205 0.000 1.333 33 S CA 0.113 58.407 58.200 0.157 0.000 1.052 33 S CB 1.645 64.903 63.200 0.097 0.000 0.884 33 S HN 0.462 nan 8.310 nan 0.000 0.506 34 T N -0.190 114.513 114.554 0.248 0.000 2.940 34 T HA 0.648 4.999 4.350 0.002 0.000 0.288 34 T C -0.464 174.359 174.700 0.205 0.000 1.045 34 T CA -0.873 61.430 62.100 0.338 0.000 1.018 34 T CB 1.293 70.510 68.868 0.582 0.000 1.151 34 T HN 0.594 nan 8.240 nan 0.000 0.529 35 T N 3.352 117.998 114.554 0.153 0.000 2.770 35 T HA 0.490 4.841 4.350 0.002 0.000 0.297 35 T C -2.664 172.034 174.700 -0.004 0.000 0.997 35 T CA -1.021 61.123 62.100 0.073 0.000 0.949 35 T CB 0.960 69.900 68.868 0.120 0.000 0.941 35 T HN 0.438 nan 8.240 nan 0.000 0.457 36 P HA 0.036 nan 4.420 nan 0.000 0.268 36 P C 1.461 178.752 177.300 -0.015 0.000 1.204 36 P CA -0.432 62.678 63.100 0.017 0.000 0.768 36 P CB 0.565 32.289 31.700 0.040 0.000 0.842 37 V N 1.090 121.006 119.914 0.003 0.000 2.546 37 V HA -0.329 3.793 4.120 0.002 0.000 0.254 37 V C 1.454 177.635 176.094 0.145 0.000 1.076 37 V CA 2.088 64.433 62.300 0.074 0.000 1.087 37 V CB -1.463 30.462 31.823 0.171 0.000 0.674 37 V HN 0.340 nan 8.190 nan 0.000 0.470 38 N N 1.362 120.112 118.700 0.084 0.000 2.058 38 N HA -0.143 4.598 4.740 0.002 0.000 0.191 38 N C 1.459 176.994 175.510 0.041 0.000 1.037 38 N CA 1.847 54.944 53.050 0.077 0.000 0.848 38 N CB -0.575 37.940 38.487 0.046 0.000 1.021 38 N HN 0.559 nan 8.380 nan 0.000 0.422 39 D N -0.086 120.318 120.400 0.006 0.000 2.315 39 D HA -0.097 4.545 4.640 0.002 0.000 0.211 39 D C 1.621 177.872 176.300 -0.082 0.000 0.977 39 D CA 0.668 54.655 54.000 -0.022 0.000 0.894 39 D CB -0.057 40.736 40.800 -0.012 0.000 0.910 39 D HN 0.419 nan 8.370 nan 0.000 0.490 40 I N -1.359 119.120 120.570 -0.151 0.000 2.628 40 I HA -0.078 4.093 4.170 0.002 0.000 0.255 40 I C 1.349 177.161 176.117 -0.510 0.000 1.119 40 I CA 0.526 61.581 61.300 -0.408 0.000 1.448 40 I CB 0.103 37.671 38.000 -0.720 0.000 1.133 40 I HN -0.129 nan 8.210 nan 0.000 0.438 41 F N 0.451 120.344 119.950 -0.095 0.000 2.678 41 F HA 0.204 4.732 4.527 0.002 0.000 0.291 41 F C 1.080 176.848 175.800 -0.053 0.000 1.123 41 F CA -0.342 57.615 58.000 -0.072 0.000 1.395 41 F CB -0.015 38.950 39.000 -0.059 0.000 1.121 41 F HN -0.281 nan 8.300 nan 0.000 0.592 42 K N 1.725 122.200 120.400 0.125 0.000 2.472 42 K HA -0.044 4.277 4.320 0.002 0.000 0.280 42 K C 0.087 176.708 176.600 0.034 0.000 1.028 42 K CA 0.437 56.764 56.287 0.066 0.000 1.045 42 K CB -0.382 32.144 32.500 0.044 0.000 0.902 42 K HN 0.147 nan 8.250 nan 0.000 0.478 43 D N 1.896 122.313 120.400 0.028 0.000 2.983 43 D HA -0.223 4.418 4.640 0.002 0.000 0.225 43 D C -0.792 175.516 176.300 0.013 0.000 1.174 43 D CA 1.223 55.233 54.000 0.017 0.000 0.831 43 D CB -0.730 40.077 40.800 0.012 0.000 1.104 43 D HN 0.604 nan 8.370 nan 0.000 0.421 44 K N -0.379 120.030 120.400 0.016 0.000 2.443 44 K HA 0.490 4.811 4.320 0.002 0.000 0.251 44 K C -0.037 176.568 176.600 0.008 0.000 0.972 44 K CA -0.834 55.457 56.287 0.006 0.000 0.833 44 K CB 2.262 34.745 32.500 -0.028 0.000 1.317 44 K HN -0.212 nan 8.250 nan 0.000 0.441 45 K N 1.752 122.167 120.400 0.026 0.000 2.264 45 K HA 0.339 4.660 4.320 0.002 0.000 0.277 45 K C -0.950 175.699 176.600 0.081 0.000 1.067 45 K CA -0.505 55.807 56.287 0.042 0.000 0.900 45 K CB 1.285 33.895 32.500 0.183 0.000 1.124 45 K HN 0.191 nan 8.250 nan 0.000 0.469 46 V N 3.540 123.484 119.914 0.051 0.000 2.555 46 V HA 0.308 4.429 4.120 0.002 0.000 0.302 46 V C -0.307 175.897 176.094 0.183 0.000 1.038 46 V CA -1.005 61.329 62.300 0.057 0.000 0.887 46 V CB 1.985 33.766 31.823 -0.070 0.000 0.991 46 V HN 0.390 nan 8.190 nan 0.000 0.434 47 V N 6.252 126.220 119.914 0.091 0.000 2.347 47 V HA 0.553 4.674 4.120 0.002 0.000 0.280 47 V C -0.314 175.730 176.094 -0.084 0.000 1.021 47 V CA -0.362 61.981 62.300 0.070 0.000 0.847 47 V CB 1.506 33.230 31.823 -0.165 0.000 0.990 47 V HN 0.748 nan 8.190 nan 0.000 0.444 48 I N 6.555 127.100 120.570 -0.041 0.000 2.582 48 I HA 0.719 4.891 4.170 0.002 0.000 0.292 48 I C -1.516 174.374 176.117 -0.378 0.000 1.066 48 I CA -0.758 60.405 61.300 -0.229 0.000 1.053 48 I CB 1.830 39.754 38.000 -0.127 0.000 1.241 48 I HN 0.626 nan 8.210 nan 0.000 0.421 49 F N 5.299 124.783 119.950 -0.778 0.000 2.565 49 F HA 0.954 5.482 4.527 0.002 0.000 0.313 49 F C -0.320 174.978 175.800 -0.837 0.000 1.091 49 F CA -1.016 56.465 58.000 -0.866 0.000 0.915 49 F CB 1.108 39.670 39.000 -0.731 0.000 1.208 49 F HN 0.424 nan 8.300 nan 0.000 0.453 50 G N 2.146 110.365 108.800 -0.969 0.000 2.473 50 G HA2 0.787 4.748 3.960 0.002 0.000 0.321 50 G HA3 0.787 4.748 3.960 0.002 0.000 0.321 50 G C -1.839 173.069 174.900 0.013 0.000 1.200 50 G CA -1.118 43.732 45.100 -0.418 0.000 0.963 50 G HN 0.943 nan 8.290 nan 0.000 0.483 51 L N -1.476 119.810 121.223 0.104 0.000 2.469 51 L HA 0.647 4.988 4.340 0.002 0.000 0.256 51 L C -2.350 174.571 176.870 0.084 0.000 1.006 51 L CA -2.147 52.806 54.840 0.188 0.000 0.832 51 L CB 1.226 43.455 42.059 0.284 0.000 1.421 51 L HN 0.273 nan 8.230 nan 0.000 0.410 52 P HA 0.030 nan 4.420 nan 0.000 0.218 52 P C 0.316 177.587 177.300 -0.049 0.000 1.152 52 P CA 2.074 65.181 63.100 0.013 0.000 0.857 52 P CB 0.051 31.767 31.700 0.025 0.000 0.787 53 G N -3.476 105.249 108.800 -0.125 0.000 2.352 53 G HA2 0.397 4.358 3.960 0.002 0.000 0.305 53 G HA3 0.397 4.358 3.960 0.002 0.000 0.305 53 G C -1.271 173.281 174.900 -0.580 0.000 1.537 53 G CA -0.465 44.485 45.100 -0.250 0.000 0.959 53 G HN 0.155 nan 8.290 nan 0.000 0.668 54 A N 0.149 122.480 122.820 -0.816 0.000 2.561 54 A HA 0.487 4.808 4.320 0.002 0.000 0.234 54 A C 0.790 177.820 177.584 -0.924 0.000 1.055 54 A CA 1.464 52.569 52.037 -1.554 0.000 0.756 54 A CB -0.591 17.848 19.000 -0.936 0.000 0.986 54 A HN 2.003 nan 8.150 nan 0.000 0.505 55 Y N -0.655 119.099 120.300 -0.911 0.000 4.409 55 Y HA -0.259 4.292 4.550 0.002 0.000 0.228 55 Y C 1.179 177.002 175.900 -0.129 0.000 1.108 55 Y CA 1.101 59.057 58.100 -0.241 0.000 1.955 55 Y CB -2.822 35.574 38.460 -0.106 0.000 1.615 55 Y HN 1.076 nan 8.280 nan 0.000 0.665 56 T N -3.326 111.182 114.554 -0.077 0.000 2.948 56 T HA 0.711 5.062 4.350 0.002 0.000 0.285 56 T C 1.494 176.232 174.700 0.063 0.000 1.019 56 T CA -0.383 61.718 62.100 0.002 0.000 1.013 56 T CB 1.824 70.669 68.868 -0.038 0.000 1.117 56 T HN 0.713 nan 8.240 nan 0.000 0.533 57 G N 0.636 109.475 108.800 0.065 0.000 3.615 57 G HA2 -0.300 3.661 3.960 0.002 0.000 0.463 57 G HA3 -0.300 3.661 3.960 0.002 0.000 0.463 57 G C 1.045 176.011 174.900 0.110 0.000 0.884 57 G CA 2.050 47.198 45.100 0.080 0.000 0.733 57 G HN 1.822 nan 8.290 nan 0.000 1.300 58 V N -1.789 118.192 119.914 0.113 0.000 3.252 58 V HA 0.277 4.399 4.120 0.002 0.000 0.350 58 V C 1.924 178.138 176.094 0.200 0.000 1.329 58 V CA 0.372 62.753 62.300 0.135 0.000 1.258 58 V CB -0.784 31.096 31.823 0.096 0.000 1.208 58 V HN 0.630 nan 8.190 nan 0.000 0.462 59 C N 1.278 120.726 119.300 0.245 0.000 2.610 59 C HA -0.031 4.430 4.460 0.002 0.000 0.285 59 C C 2.412 177.682 174.990 0.465 0.000 1.267 59 C CA 1.327 60.575 59.018 0.383 0.000 1.716 59 C CB -0.764 27.172 27.740 0.327 0.000 2.117 59 C HN 0.758 nan 8.230 nan 0.000 0.481 60 S N 0.730 116.743 115.700 0.523 0.000 3.456 60 S HA 0.254 4.725 4.470 0.002 0.000 0.229 60 S C 0.596 175.353 174.600 0.261 0.000 1.416 60 S CA 0.506 58.980 58.200 0.456 0.000 1.197 60 S CB -0.418 63.189 63.200 0.678 0.000 1.201 60 S HN 0.797 nan 8.310 nan 0.000 0.479 61 S N 0.076 115.908 115.700 0.220 0.000 3.369 61 S HA 0.269 4.740 4.470 0.002 0.000 0.251 61 S C 0.976 175.656 174.600 0.133 0.000 1.093 61 S CA 0.009 58.303 58.200 0.156 0.000 0.952 61 S CB -0.177 63.110 63.200 0.145 0.000 0.965 61 S HN 0.410 nan 8.310 nan 0.000 0.436 62 K N 0.551 121.045 120.400 0.156 0.000 2.544 62 K HA 0.415 4.736 4.320 0.002 0.000 0.213 62 K C 1.429 178.133 176.600 0.174 0.000 1.392 62 K CA 0.441 56.805 56.287 0.127 0.000 0.980 62 K CB -0.466 32.089 32.500 0.092 0.000 1.177 62 K HN 0.603 nan 8.250 nan 0.000 0.570 63 H N -0.600 118.538 119.070 0.113 0.000 2.329 63 H HA 0.059 4.616 4.556 0.002 0.000 0.306 63 H C 1.359 176.758 175.328 0.119 0.000 1.062 63 H CA 1.363 57.487 56.048 0.126 0.000 1.364 63 H CB 0.584 30.477 29.762 0.218 0.000 1.409 63 H HN -0.031 nan 8.280 nan 0.000 0.519 64 V N 1.403 121.451 119.914 0.223 0.000 2.270 64 V HA -0.158 3.963 4.120 0.002 0.000 0.245 64 V C -0.626 175.465 176.094 -0.006 0.000 1.043 64 V CA 1.720 64.094 62.300 0.124 0.000 1.014 64 V CB -1.379 30.531 31.823 0.146 0.000 0.645 64 V HN 0.388 nan 8.190 nan 0.000 0.447 65 P HA -0.176 nan 4.420 nan 0.000 0.216 65 P C -1.312 175.687 177.300 -0.502 0.000 1.167 65 P CA 2.328 65.214 63.100 -0.357 0.000 0.914 65 P CB -1.349 30.235 31.700 -0.194 0.000 0.793 66 P HA -0.203 nan 4.420 nan 0.000 0.217 66 P C 1.252 178.425 177.300 -0.212 0.000 1.151 66 P CA 1.500 64.493 63.100 -0.178 0.000 0.849 66 P CB -0.564 31.020 31.700 -0.193 0.000 0.787 67 Y N -0.233 119.956 120.300 -0.184 0.000 2.263 67 Y HA -0.119 4.433 4.550 0.002 0.000 0.292 67 Y C 2.547 178.429 175.900 -0.030 0.000 1.130 67 Y CA 1.371 59.397 58.100 -0.123 0.000 1.179 67 Y CB -0.604 37.590 38.460 -0.443 0.000 0.998 67 Y HN -0.116 nan 8.280 nan 0.000 0.532 68 K N -0.213 120.200 120.400 0.021 0.000 2.026 68 K HA -0.203 4.118 4.320 0.002 0.000 0.208 68 K C 1.576 178.234 176.600 0.096 0.000 1.048 68 K CA 1.933 58.231 56.287 0.019 0.000 0.929 68 K CB -0.407 32.040 32.500 -0.088 0.000 0.713 68 K HN 0.498 nan 8.250 nan 0.000 0.439 69 H N -0.817 118.284 119.070 0.052 0.000 2.489 69 H HA -0.028 4.530 4.556 0.002 0.000 0.293 69 H C 0.717 176.055 175.328 0.016 0.000 1.066 69 H CA 1.080 57.140 56.048 0.021 0.000 1.305 69 H CB 0.112 29.871 29.762 -0.006 0.000 1.386 69 H HN 0.338 nan 8.280 nan 0.000 0.551 70 N N 0.003 118.792 118.700 0.148 0.000 2.234 70 N HA 0.048 4.789 4.740 0.002 0.000 0.227 70 N C 1.043 176.677 175.510 0.207 0.000 1.151 70 N CA -0.151 52.940 53.050 0.069 0.000 0.865 70 N CB 0.455 38.881 38.487 -0.101 0.000 1.066 70 N HN 0.168 nan 8.380 nan 0.000 0.515 71 I N 0.935 121.659 120.570 0.256 0.000 2.248 71 I HA -0.294 3.877 4.170 0.002 0.000 0.248 71 I C 1.220 177.471 176.117 0.223 0.000 1.107 71 I CA 1.772 63.246 61.300 0.289 0.000 1.373 71 I CB 0.002 38.101 38.000 0.164 0.000 1.055 71 I HN 0.176 nan 8.210 nan 0.000 0.418 72 D N 0.581 121.055 120.400 0.123 0.000 2.097 72 D HA -0.170 4.471 4.640 0.002 0.000 0.197 72 D C 2.143 178.467 176.300 0.040 0.000 0.984 72 D CA 1.219 55.262 54.000 0.072 0.000 0.826 72 D CB -0.291 40.530 40.800 0.036 0.000 0.973 72 D HN 0.415 nan 8.370 nan 0.000 0.460 73 K N -0.038 120.343 120.400 -0.031 0.000 2.113 73 K HA -0.144 4.177 4.320 0.002 0.000 0.208 73 K C 2.152 178.667 176.600 -0.141 0.000 1.047 73 K CA 0.821 57.029 56.287 -0.133 0.000 0.928 73 K CB -0.216 32.130 32.500 -0.257 0.000 0.716 73 K HN 0.081 nan 8.250 nan 0.000 0.446 74 F N 1.714 121.659 119.950 -0.009 0.000 2.075 74 F HA -0.158 4.370 4.527 0.002 0.000 0.297 74 F C 2.202 178.006 175.800 0.008 0.000 1.113 74 F CA 1.409 59.407 58.000 -0.003 0.000 1.218 74 F CB -0.266 38.751 39.000 0.029 0.000 0.984 74 F HN -0.110 nan 8.300 nan 0.000 0.472 75 K N -0.015 120.515 120.400 0.217 0.000 2.209 75 K HA -0.117 4.204 4.320 0.002 0.000 0.204 75 K C 2.182 178.830 176.600 0.080 0.000 1.048 75 K CA 1.068 57.432 56.287 0.128 0.000 0.940 75 K CB -0.520 32.038 32.500 0.097 0.000 0.729 75 K HN 0.251 nan 8.250 nan 0.000 0.451 76 A N 1.774 124.625 122.820 0.052 0.000 2.015 76 A HA -0.136 4.186 4.320 0.002 0.000 0.219 76 A C 1.724 179.319 177.584 0.019 0.000 1.163 76 A CA 1.251 53.300 52.037 0.020 0.000 0.646 76 A CB -0.117 18.876 19.000 -0.010 0.000 0.806 76 A HN 0.176 nan 8.150 nan 0.000 0.448 77 K N -1.519 118.896 120.400 0.025 0.000 2.444 77 K HA 0.212 4.534 4.320 0.002 0.000 0.193 77 K C 0.927 177.568 176.600 0.069 0.000 1.024 77 K CA 0.478 56.779 56.287 0.022 0.000 1.077 77 K CB 0.045 32.533 32.500 -0.020 0.000 0.833 77 K HN 0.636 nan 8.250 nan 0.000 0.517 78 G N 1.132 109.984 108.800 0.086 0.000 2.157 78 G HA2 -0.217 3.744 3.960 0.002 0.000 0.239 78 G HA3 -0.217 3.744 3.960 0.002 0.000 0.239 78 G C 0.119 175.101 174.900 0.137 0.000 0.982 78 G CA -0.195 44.965 45.100 0.100 0.000 0.650 78 G HN 0.102 nan 8.290 nan 0.000 0.527 79 V N 1.141 121.157 119.914 0.171 0.000 2.485 79 V HA 0.173 4.294 4.120 0.002 0.000 0.287 79 V C 1.568 177.731 176.094 0.116 0.000 1.022 79 V CA 1.196 63.615 62.300 0.198 0.000 1.067 79 V CB 0.943 32.908 31.823 0.237 0.000 0.967 79 V HN 0.412 nan 8.190 nan 0.000 0.479 80 D N 2.262 122.713 120.400 0.085 0.000 2.097 80 D HA -0.023 4.618 4.640 0.002 0.000 0.197 80 D C 0.682 176.980 176.300 -0.003 0.000 0.984 80 D CA 1.535 55.554 54.000 0.031 0.000 0.826 80 D CB 0.123 40.928 40.800 0.009 0.000 0.973 80 D HN 0.719 nan 8.370 nan 0.000 0.460 81 S N -0.914 114.767 115.700 -0.033 0.000 2.541 81 S HA 0.589 5.060 4.470 0.002 0.000 0.271 81 S C -1.076 173.444 174.600 -0.132 0.000 1.133 81 S CA -1.099 57.053 58.200 -0.080 0.000 0.876 81 S CB 2.216 65.349 63.200 -0.111 0.000 1.105 81 S HN -0.131 nan 8.310 nan 0.000 0.470 82 V N 3.431 123.246 119.914 -0.165 0.000 2.350 82 V HA 0.575 4.696 4.120 0.002 0.000 0.285 82 V C -0.100 175.838 176.094 -0.259 0.000 1.014 82 V CA -0.590 61.557 62.300 -0.256 0.000 0.831 82 V CB 0.600 32.246 31.823 -0.296 0.000 1.000 82 V HN 0.925 nan 8.190 nan 0.000 0.433 83 I N 1.730 122.101 120.570 -0.332 0.000 2.689 83 I HA 0.741 4.912 4.170 0.002 0.000 0.299 83 I C -0.654 174.960 176.117 -0.838 0.000 1.059 83 I CA -0.573 60.460 61.300 -0.445 0.000 1.055 83 I CB 2.079 39.904 38.000 -0.293 0.000 1.243 83 I HN 0.605 nan 8.210 nan 0.000 0.425 84 C N 5.821 124.475 119.300 -1.077 0.000 2.322 84 C HA 0.799 5.260 4.460 0.002 0.000 0.324 84 C C -0.200 174.350 174.990 -0.732 0.000 1.284 84 C CA -0.192 57.915 59.018 -1.517 0.000 1.606 84 C CB 0.790 27.453 27.740 -1.794 0.000 2.251 84 C HN 0.723 nan 8.230 nan 0.000 0.502 85 V N 5.891 125.470 119.914 -0.558 0.000 2.769 85 V HA 0.984 5.106 4.120 0.002 0.000 0.312 85 V C -0.178 175.926 176.094 0.016 0.000 1.061 85 V CA 0.322 62.522 62.300 -0.167 0.000 0.931 85 V CB 1.985 33.745 31.823 -0.106 0.000 1.010 85 V HN 1.401 nan 8.190 nan 0.000 0.433 86 A N 5.203 128.102 122.820 0.131 0.000 2.589 86 A HA 0.655 4.976 4.320 0.002 0.000 0.296 86 A C -0.943 176.736 177.584 0.158 0.000 1.062 86 A CA -0.612 51.493 52.037 0.114 0.000 0.686 86 A CB 1.254 20.277 19.000 0.038 0.000 1.282 86 A HN 0.801 nan 8.150 nan 0.000 0.404 87 I N 3.122 123.745 120.570 0.088 0.000 2.352 87 I HA 0.131 4.302 4.170 0.002 0.000 0.303 87 I C -0.203 176.003 176.117 0.149 0.000 1.194 87 I CA 0.232 61.621 61.300 0.148 0.000 1.518 87 I CB -0.808 37.230 38.000 0.063 0.000 1.489 87 I HN 0.405 nan 8.210 nan 0.000 0.702 88 N N 3.652 122.482 118.700 0.217 0.000 2.396 88 N HA 0.189 4.930 4.740 0.002 0.000 0.275 88 N C -1.256 174.419 175.510 0.276 0.000 1.218 88 N CA -0.682 52.481 53.050 0.189 0.000 0.812 88 N CB 2.287 40.839 38.487 0.108 0.000 1.592 88 N HN 0.378 nan 8.380 nan 0.000 0.480 89 D N -0.289 120.239 120.400 0.214 0.000 2.382 89 D HA 0.133 4.774 4.640 0.002 0.000 0.240 89 D C -1.514 174.820 176.300 0.056 0.000 1.146 89 D CA -0.922 53.156 54.000 0.130 0.000 0.897 89 D CB 0.847 41.715 40.800 0.115 0.000 1.197 89 D HN 0.228 nan 8.370 nan 0.000 0.432 90 P HA -0.210 nan 4.420 nan 0.000 0.222 90 P C 0.539 177.652 177.300 -0.311 0.000 1.147 90 P CA 1.258 64.240 63.100 -0.197 0.000 0.790 90 P CB -0.110 31.439 31.700 -0.252 0.000 0.780 91 Y N 0.140 120.503 120.300 0.105 0.000 2.337 91 Y HA -0.016 4.535 4.550 0.002 0.000 0.293 91 Y C 2.680 178.645 175.900 0.108 0.000 1.123 91 Y CA 1.234 59.381 58.100 0.079 0.000 1.201 91 Y CB -1.758 36.735 38.460 0.055 0.000 1.011 91 Y HN -0.074 nan 8.280 nan 0.000 0.545 92 T N -0.626 114.064 114.554 0.227 0.000 2.896 92 T HA -0.075 4.276 4.350 0.002 0.000 0.263 92 T C 2.132 176.948 174.700 0.194 0.000 1.050 92 T CA 1.125 63.370 62.100 0.241 0.000 1.140 92 T CB -0.528 68.476 68.868 0.226 0.000 0.877 92 T HN 0.095 nan 8.240 nan 0.000 0.457 93 V N 2.904 122.914 119.914 0.159 0.000 2.407 93 V HA -0.193 3.928 4.120 0.002 0.000 0.248 93 V C 2.518 178.695 176.094 0.140 0.000 1.055 93 V CA 1.571 64.001 62.300 0.217 0.000 1.049 93 V CB -0.626 31.331 31.823 0.222 0.000 0.662 93 V HN 0.582 nan 8.190 nan 0.000 0.455 94 N N 0.448 119.184 118.700 0.061 0.000 2.135 94 N HA -0.148 4.593 4.740 0.002 0.000 0.186 94 N C 1.957 177.456 175.510 -0.018 0.000 1.027 94 N CA 1.524 54.554 53.050 -0.034 0.000 0.849 94 N CB 0.000 38.486 38.487 -0.002 0.000 1.002 94 N HN 0.423 nan 8.380 nan 0.000 0.425 95 A N 0.660 123.542 122.820 0.104 0.000 1.892 95 A HA -0.210 4.111 4.320 0.002 0.000 0.218 95 A C 2.028 179.702 177.584 0.150 0.000 1.188 95 A CA 1.622 53.756 52.037 0.162 0.000 0.631 95 A CB -1.499 17.677 19.000 0.292 0.000 0.822 95 A HN 0.696 nan 8.150 nan 0.000 0.447 96 W N 0.588 121.793 121.300 -0.159 0.000 2.358 96 W HA -0.069 4.592 4.660 0.002 0.000 0.303 96 W C 2.445 178.749 176.519 -0.358 0.000 1.208 96 W CA 1.858 58.943 57.345 -0.435 0.000 1.274 96 W CB -0.431 28.587 29.460 -0.736 0.000 1.138 96 W HN 0.364 nan 8.180 nan 0.000 0.515 97 A N 0.273 122.770 122.820 -0.538 0.000 1.933 97 A HA -0.202 4.119 4.320 0.002 0.000 0.218 97 A C 1.925 179.125 177.584 -0.641 0.000 1.175 97 A CA 1.867 53.271 52.037 -1.054 0.000 0.628 97 A CB -0.703 17.477 19.000 -1.367 0.000 0.814 97 A HN 0.334 nan 8.150 nan 0.000 0.444 98 E N -0.041 119.945 120.200 -0.356 0.000 2.047 98 E HA -0.200 4.152 4.350 0.002 0.000 0.191 98 E C 1.986 178.484 176.600 -0.169 0.000 0.987 98 E CA 1.535 57.809 56.400 -0.210 0.000 0.799 98 E CB -0.368 29.271 29.700 -0.102 0.000 0.752 98 E HN 0.550 nan 8.360 nan 0.000 0.449 99 K N 1.669 121.996 120.400 -0.122 0.000 2.089 99 K HA -0.151 4.171 4.320 0.002 0.000 0.210 99 K C 1.975 178.508 176.600 -0.111 0.000 1.048 99 K CA 1.410 57.671 56.287 -0.044 0.000 0.926 99 K CB -0.460 32.103 32.500 0.104 0.000 0.714 99 K HN 0.323 nan 8.250 nan 0.000 0.448 100 I N -1.713 118.692 120.570 -0.274 0.000 3.858 100 I HA 0.193 4.364 4.170 0.002 0.000 0.325 100 I C -0.670 175.313 176.117 -0.222 0.000 1.403 100 I CA -0.302 60.846 61.300 -0.254 0.000 1.169 100 I CB -0.515 37.241 38.000 -0.407 0.000 1.077 100 I HN 0.077 nan 8.210 nan 0.000 0.403 101 Q N 1.480 121.164 119.800 -0.194 0.000 2.372 101 Q HA -0.250 4.091 4.340 0.002 0.000 0.333 101 Q C 1.161 177.075 176.000 -0.143 0.000 1.285 101 Q CA 0.713 56.428 55.803 -0.145 0.000 0.983 101 Q CB -0.815 27.881 28.738 -0.070 0.000 1.229 101 Q HN 0.847 nan 8.270 nan 0.000 0.442 102 A N -0.550 122.125 122.820 -0.242 0.000 2.252 102 A HA 0.085 4.406 4.320 0.002 0.000 0.213 102 A C 0.677 178.259 177.584 -0.004 0.000 1.188 102 A CA 0.052 52.023 52.037 -0.109 0.000 0.863 102 A CB 0.434 19.394 19.000 -0.067 0.000 0.893 102 A HN 0.271 nan 8.150 nan 0.000 0.495 103 K N 0.226 120.511 120.400 -0.192 0.000 2.202 103 K HA 0.149 4.470 4.320 0.002 0.000 0.238 103 K C 0.834 177.434 176.600 -0.000 0.000 1.070 103 K CA 0.493 56.730 56.287 -0.083 0.000 0.859 103 K CB 0.142 32.537 32.500 -0.175 0.000 1.140 103 K HN 0.321 nan 8.250 nan 0.000 0.515 104 D N -1.805 118.597 120.400 0.003 0.000 2.729 104 D HA -0.319 4.323 4.640 0.002 0.000 0.190 104 D C 0.595 176.909 176.300 0.024 0.000 1.089 104 D CA 2.127 56.129 54.000 0.003 0.000 1.041 104 D CB -1.061 39.732 40.800 -0.011 0.000 1.112 104 D HN 0.496 nan 8.370 nan 0.000 0.413 105 A N -0.082 122.768 122.820 0.051 0.000 1.984 105 A HA 0.562 4.884 4.320 0.002 0.000 0.203 105 A C 1.145 178.763 177.584 0.057 0.000 1.292 105 A CA 0.700 52.773 52.037 0.060 0.000 0.782 105 A CB 0.576 19.619 19.000 0.071 0.000 0.924 105 A HN 0.324 nan 8.150 nan 0.000 0.475 106 I N 0.596 121.223 120.570 0.096 0.000 2.545 106 I HA 0.257 4.428 4.170 0.002 0.000 0.292 106 I C -1.028 175.101 176.117 0.021 0.000 1.040 106 I CA -0.543 60.758 61.300 0.001 0.000 1.068 106 I CB 2.269 40.218 38.000 -0.084 0.000 1.251 106 I HN 0.163 nan 8.210 nan 0.000 0.424 107 E N 5.189 125.321 120.200 -0.113 0.000 2.180 107 E HA 0.283 4.634 4.350 0.002 0.000 0.283 107 E C -1.342 175.128 176.600 -0.217 0.000 1.061 107 E CA -0.252 56.086 56.400 -0.104 0.000 0.861 107 E CB 0.719 30.364 29.700 -0.091 0.000 1.056 107 E HN 0.218 nan 8.360 nan 0.000 0.407 108 F N 2.756 122.550 119.950 -0.260 0.000 2.408 108 F HA 0.324 4.852 4.527 0.002 0.000 0.344 108 F C -0.205 175.421 175.800 -0.290 0.000 1.112 108 F CA -0.356 57.519 58.000 -0.208 0.000 1.096 108 F CB 0.518 39.428 39.000 -0.150 0.000 1.129 108 F HN 0.369 nan 8.300 nan 0.000 0.486 109 Y N 0.426 120.662 120.300 -0.106 0.000 2.536 109 Y HA 0.687 5.238 4.550 0.002 0.000 0.347 109 Y C 0.531 176.370 175.900 -0.102 0.000 1.000 109 Y CA -1.203 56.801 58.100 -0.160 0.000 1.051 109 Y CB 2.077 40.339 38.460 -0.331 0.000 1.259 109 Y HN 0.656 nan 8.280 nan 0.000 0.468 110 G N -0.151 108.685 108.800 0.061 0.000 2.509 110 G HA2 0.451 4.412 3.960 0.002 0.000 0.328 110 G HA3 0.451 4.412 3.960 0.002 0.000 0.328 110 G C -1.489 173.342 174.900 -0.115 0.000 1.194 110 G CA -0.469 44.750 45.100 0.199 0.000 0.967 110 G HN 0.550 nan 8.290 nan 0.000 0.488 111 D N -0.167 120.490 120.400 0.428 0.000 3.118 111 D HA 0.091 4.732 4.640 0.002 0.000 0.286 111 D C 1.072 177.822 176.300 0.750 0.000 1.255 111 D CA -0.746 53.564 54.000 0.518 0.000 0.748 111 D CB -0.217 40.790 40.800 0.344 0.000 1.332 111 D HN 0.172 nan 8.370 nan 0.000 0.575 112 F N 0.166 120.675 119.950 0.932 0.000 2.192 112 F HA -0.052 4.476 4.527 0.002 0.000 0.301 112 F C 1.332 177.279 175.800 0.245 0.000 1.079 112 F CA 1.097 59.294 58.000 0.328 0.000 1.303 112 F CB -0.404 38.592 39.000 -0.007 0.000 1.024 112 F HN -0.020 nan 8.300 nan 0.000 0.494 113 D N 0.600 120.621 120.400 -0.631 0.000 2.117 113 D HA 0.021 4.662 4.640 0.002 0.000 0.198 113 D C 2.378 178.622 176.300 -0.093 0.000 0.982 113 D CA 2.058 55.749 54.000 -0.515 0.000 0.828 113 D CB -0.770 39.847 40.800 -0.305 0.000 0.967 113 D HN 0.547 nan 8.370 nan 0.000 0.464 114 G N -0.260 108.594 108.800 0.090 0.000 2.176 114 G HA2 -0.340 3.622 3.960 0.002 0.000 0.253 114 G HA3 -0.340 3.622 3.960 0.002 0.000 0.253 114 G C 1.286 176.274 174.900 0.147 0.000 0.979 114 G CA 1.267 46.458 45.100 0.153 0.000 0.641 114 G HN 0.437 nan 8.290 nan 0.000 0.530 115 S N -0.432 115.334 115.700 0.110 0.000 2.382 115 S HA -0.016 4.455 4.470 0.002 0.000 0.228 115 S C 1.969 176.627 174.600 0.097 0.000 1.027 115 S CA 1.688 59.936 58.200 0.080 0.000 0.991 115 S CB -0.376 62.870 63.200 0.077 0.000 0.823 115 S HN 1.015 nan 8.310 nan 0.000 0.469 116 F N 2.972 122.922 119.950 -0.001 0.000 2.075 116 F HA -0.060 4.468 4.527 0.002 0.000 0.297 116 F C 2.254 177.954 175.800 -0.167 0.000 1.113 116 F CA 1.896 59.831 58.000 -0.108 0.000 1.218 116 F CB -0.856 38.041 39.000 -0.171 0.000 0.984 116 F HN 0.229 nan 8.300 nan 0.000 0.472 117 H N -0.490 118.543 119.070 -0.062 0.000 2.423 117 H HA -0.065 4.493 4.556 0.002 0.000 0.297 117 H C 2.202 177.386 175.328 -0.239 0.000 1.075 117 H CA 1.631 57.547 56.048 -0.221 0.000 1.342 117 H CB -0.268 29.478 29.762 -0.027 0.000 1.395 117 H HN 0.233 nan 8.280 nan 0.000 0.530 118 K N 0.634 121.015 120.400 -0.032 0.000 2.097 118 K HA -0.139 4.183 4.320 0.002 0.000 0.206 118 K C 2.184 178.701 176.600 -0.138 0.000 1.049 118 K CA 1.388 57.635 56.287 -0.066 0.000 0.933 118 K CB 0.040 32.523 32.500 -0.028 0.000 0.717 118 K HN 0.381 nan 8.250 nan 0.000 0.442 119 S N 0.101 115.684 115.700 -0.195 0.000 2.481 119 S HA -0.043 4.428 4.470 0.002 0.000 0.231 119 S C 1.562 175.983 174.600 -0.298 0.000 0.996 119 S CA 0.595 58.662 58.200 -0.222 0.000 0.942 119 S CB -0.123 62.942 63.200 -0.225 0.000 0.768 119 S HN 0.320 nan 8.310 nan 0.000 0.520 120 L N 0.384 121.367 121.223 -0.400 0.000 2.693 120 L HA 0.381 4.722 4.340 0.002 0.000 0.235 120 L C 0.131 176.802 176.870 -0.332 0.000 1.127 120 L CA -0.050 54.527 54.840 -0.437 0.000 0.914 120 L CB -0.480 41.165 42.059 -0.690 0.000 1.193 120 L HN 0.217 nan 8.230 nan 0.000 0.502 121 E N 0.921 120.975 120.200 -0.243 0.000 2.389 121 E HA -0.211 4.141 4.350 0.002 0.000 0.243 121 E C 0.213 176.705 176.600 -0.179 0.000 1.154 121 E CA 0.196 56.493 56.400 -0.171 0.000 0.723 121 E CB -1.426 28.188 29.700 -0.144 0.000 1.261 121 E HN 0.483 nan 8.360 nan 0.000 0.390 122 L N 0.728 121.833 121.223 -0.196 0.000 3.062 122 L HA 0.150 4.491 4.340 0.002 0.000 0.255 122 L C 0.772 177.611 176.870 -0.053 0.000 1.274 122 L CA 0.079 54.809 54.840 -0.183 0.000 1.047 122 L CB 0.217 42.033 42.059 -0.404 0.000 1.402 122 L HN 0.124 nan 8.230 nan 0.000 0.550 123 T N -3.595 110.934 114.554 -0.042 0.000 2.895 123 T HA 0.564 4.915 4.350 0.002 0.000 0.283 123 T C -0.166 174.520 174.700 -0.024 0.000 1.014 123 T CA -0.581 61.502 62.100 -0.027 0.000 1.037 123 T CB 2.739 71.598 68.868 -0.014 0.000 1.006 123 T HN -0.014 nan 8.240 nan 0.000 0.468 124 T N 0.859 115.404 114.554 -0.015 0.000 2.916 124 T HA 0.378 4.729 4.350 0.002 0.000 0.305 124 T C -1.743 172.955 174.700 -0.003 0.000 1.119 124 T CA -0.678 61.418 62.100 -0.006 0.000 1.008 124 T CB 1.816 70.687 68.868 0.005 0.000 1.129 124 T HN 0.766 nan 8.240 nan 0.000 0.480 125 D N 3.383 123.783 120.400 -0.001 0.000 2.336 125 D HA 0.245 4.887 4.640 0.002 0.000 0.249 125 D C 0.288 176.591 176.300 0.006 0.000 1.213 125 D CA -0.210 53.792 54.000 0.002 0.000 0.870 125 D CB 0.340 41.141 40.800 0.001 0.000 1.076 125 D HN 0.483 nan 8.370 nan 0.000 0.483 126 L N 3.233 124.460 121.223 0.007 0.000 3.094 126 L HA 0.152 4.494 4.340 0.002 0.000 0.254 126 L C 1.576 178.452 176.870 0.011 0.000 1.298 126 L CA -0.252 54.594 54.840 0.010 0.000 1.050 126 L CB 0.211 42.277 42.059 0.011 0.000 1.420 126 L HN 0.228 nan 8.230 nan 0.000 0.548 127 S N 0.722 116.428 115.700 0.010 0.000 2.423 127 S HA -0.111 4.360 4.470 0.002 0.000 0.231 127 S C 2.225 176.831 174.600 0.010 0.000 1.014 127 S CA 1.203 59.409 58.200 0.010 0.000 0.965 127 S CB 0.167 63.372 63.200 0.009 0.000 0.785 127 S HN 0.609 nan 8.310 nan 0.000 0.495 128 A N 1.299 124.125 122.820 0.010 0.000 1.969 128 A HA 0.134 4.455 4.320 0.002 0.000 0.218 128 A C 2.105 179.697 177.584 0.012 0.000 1.169 128 A CA 1.416 53.460 52.037 0.011 0.000 0.635 128 A CB -0.876 18.130 19.000 0.011 0.000 0.810 128 A HN 0.507 nan 8.150 nan 0.000 0.445 129 G N -1.505 107.303 108.800 0.014 0.000 3.088 129 G HA2 0.347 4.309 3.960 0.002 0.000 0.212 129 G HA3 0.347 4.309 3.960 0.002 0.000 0.212 129 G C 0.632 175.541 174.900 0.015 0.000 1.173 129 G CA 0.417 45.526 45.100 0.016 0.000 0.779 129 G HN 0.656 nan 8.290 nan 0.000 0.540 130 L N -1.918 119.313 121.223 0.014 0.000 4.613 130 L HA -0.141 4.201 4.340 0.002 0.000 0.409 130 L C -0.102 176.777 176.870 0.015 0.000 1.100 130 L CA 0.030 54.878 54.840 0.014 0.000 1.029 130 L CB -1.953 40.114 42.059 0.013 0.000 2.137 130 L HN 0.152 nan 8.230 nan 0.000 0.713 131 L N -0.578 120.654 121.223 0.015 0.000 2.334 131 L HA 0.728 5.069 4.340 0.002 0.000 0.273 131 L C 1.421 178.301 176.870 0.015 0.000 1.013 131 L CA -0.028 54.821 54.840 0.015 0.000 0.816 131 L CB 1.477 43.542 42.059 0.010 0.000 1.278 131 L HN 0.039 nan 8.230 nan 0.000 0.431 132 G N 2.076 110.888 108.800 0.019 0.000 2.522 132 G HA2 0.163 4.124 3.960 0.002 0.000 0.223 132 G HA3 0.163 4.124 3.960 0.002 0.000 0.223 132 G C 0.241 175.149 174.900 0.013 0.000 1.565 132 G CA -0.594 44.517 45.100 0.018 0.000 1.053 132 G HN 0.326 nan 8.290 nan 0.000 0.547 133 I N 1.669 122.247 120.570 0.012 0.000 2.452 133 I HA 0.310 4.481 4.170 0.002 0.000 0.287 133 I C 0.436 176.553 176.117 0.001 0.000 1.079 133 I CA 0.149 61.452 61.300 0.005 0.000 1.387 133 I CB 0.429 38.432 38.000 0.005 0.000 1.404 133 I HN 0.321 nan 8.210 nan 0.000 0.522 134 R N 3.661 124.154 120.500 -0.011 0.000 3.018 134 R HA 0.526 4.867 4.340 0.002 0.000 0.243 134 R C -0.161 176.095 176.300 -0.073 0.000 1.315 134 R CA -0.775 55.304 56.100 -0.035 0.000 1.039 134 R CB 0.943 31.230 30.300 -0.022 0.000 1.315 134 R HN 0.627 nan 8.270 nan 0.000 0.492 135 S N -0.323 115.287 115.700 -0.150 0.000 2.672 135 S HA 0.329 4.800 4.470 0.002 0.000 0.276 135 S C 0.015 174.628 174.600 0.022 0.000 1.207 135 S CA -0.671 57.413 58.200 -0.193 0.000 1.002 135 S CB 1.189 64.019 63.200 -0.618 0.000 0.998 135 S HN 0.354 nan 8.310 nan 0.000 0.542 136 E N 0.386 120.656 120.200 0.117 0.000 2.351 136 E HA 0.212 4.563 4.350 0.002 0.000 0.255 136 E C -0.181 176.636 176.600 0.360 0.000 1.188 136 E CA -0.645 55.863 56.400 0.179 0.000 0.940 136 E CB 0.556 30.338 29.700 0.136 0.000 1.094 136 E HN 0.623 nan 8.360 nan 0.000 0.474 137 R N 1.929 122.608 120.500 0.297 0.000 2.202 137 R HA 0.160 4.501 4.340 0.002 0.000 0.334 137 R C -0.964 175.595 176.300 0.431 0.000 1.036 137 R CA -0.356 55.942 56.100 0.330 0.000 0.878 137 R CB 0.417 30.819 30.300 0.170 0.000 1.067 137 R HN 0.476 nan 8.270 nan 0.000 0.457 138 W N 1.802 123.254 121.300 0.254 0.000 3.038 138 W HA 0.599 5.260 4.660 0.002 0.000 0.347 138 W C -1.745 174.967 176.519 0.322 0.000 1.219 138 W CA -1.208 56.277 57.345 0.235 0.000 1.142 138 W CB 0.703 30.268 29.460 0.176 0.000 1.484 138 W HN 0.591 nan 8.180 nan 0.000 0.586 139 S N 0.721 116.615 115.700 0.322 0.000 2.550 139 S HA 0.897 5.368 4.470 0.002 0.000 0.270 139 S C -1.245 173.550 174.600 0.325 0.000 1.145 139 S CA -0.341 57.953 58.200 0.157 0.000 0.852 139 S CB 1.761 65.141 63.200 0.298 0.000 1.119 139 S HN 1.654 nan 8.310 nan 0.000 0.465 140 A N 1.083 124.061 122.820 0.263 0.000 2.605 140 A HA 0.686 5.007 4.320 0.002 0.000 0.294 140 A C -2.189 175.602 177.584 0.346 0.000 1.062 140 A CA -0.674 51.577 52.037 0.357 0.000 0.682 140 A CB 1.115 20.411 19.000 0.494 0.000 1.278 140 A HN 1.455 nan 8.150 nan 0.000 0.410 141 Y N 1.874 122.285 120.300 0.184 0.000 2.342 141 Y HA 0.605 5.157 4.550 0.002 0.000 0.338 141 Y C -1.069 174.922 175.900 0.152 0.000 0.965 141 Y CA -1.132 57.064 58.100 0.160 0.000 1.159 141 Y CB 1.438 39.989 38.460 0.153 0.000 1.157 141 Y HN 0.519 nan 8.280 nan 0.000 0.486 142 V N 7.171 127.028 119.914 -0.096 0.000 2.444 142 V HA 0.440 4.561 4.120 0.002 0.000 0.294 142 V C -0.758 175.190 176.094 -0.243 0.000 1.022 142 V CA -1.027 61.199 62.300 -0.122 0.000 0.850 142 V CB 1.461 33.341 31.823 0.096 0.000 0.992 142 V HN 0.546 nan 8.190 nan 0.000 0.426 143 V N 3.632 123.375 119.914 -0.284 0.000 2.347 143 V HA 0.368 4.489 4.120 0.002 0.000 0.280 143 V C 0.501 176.550 176.094 -0.074 0.000 1.021 143 V CA -0.238 61.937 62.300 -0.208 0.000 0.847 143 V CB 0.983 32.667 31.823 -0.232 0.000 0.990 143 V HN 1.099 nan 8.190 nan 0.000 0.444 144 D N 4.602 124.994 120.400 -0.013 0.000 2.686 144 D HA -0.190 4.451 4.640 0.002 0.000 0.235 144 D C 1.274 177.580 176.300 0.010 0.000 1.160 144 D CA 1.934 55.943 54.000 0.015 0.000 0.645 144 D CB -1.044 39.755 40.800 -0.002 0.000 1.039 144 D HN 1.403 nan 8.370 nan 0.000 0.423 145 G N -0.554 108.265 108.800 0.032 0.000 2.205 145 G HA2 -0.357 3.604 3.960 0.002 0.000 0.261 145 G HA3 -0.357 3.604 3.960 0.002 0.000 0.261 145 G C 0.350 175.171 174.900 -0.132 0.000 0.980 145 G CA 0.599 45.657 45.100 -0.070 0.000 0.632 145 G HN 0.596 nan 8.290 nan 0.000 0.533 146 K N 0.586 120.929 120.400 -0.094 0.000 2.183 146 K HA 0.539 4.860 4.320 0.002 0.000 0.274 146 K C 0.135 176.676 176.600 -0.097 0.000 1.009 146 K CA -0.728 55.502 56.287 -0.094 0.000 0.888 146 K CB 2.571 35.031 32.500 -0.067 0.000 1.078 146 K HN 0.013 nan 8.250 nan 0.000 0.459 147 V N 5.361 125.226 119.914 -0.081 0.000 2.397 147 V HA 0.000 4.122 4.120 0.002 0.000 0.262 147 V C 1.066 177.159 176.094 -0.002 0.000 1.047 147 V CA 0.126 62.404 62.300 -0.037 0.000 1.003 147 V CB 0.363 32.169 31.823 -0.029 0.000 1.037 147 V HN 0.659 nan 8.190 nan 0.000 0.480 148 K N 3.374 123.782 120.400 0.012 0.000 2.262 148 K HA 0.338 4.659 4.320 0.002 0.000 0.200 148 K C 0.618 177.305 176.600 0.144 0.000 1.049 148 K CA 0.749 57.079 56.287 0.072 0.000 0.979 148 K CB 0.576 33.130 32.500 0.090 0.000 0.773 148 K HN 0.692 nan 8.250 nan 0.000 0.474 149 A N 1.080 124.013 122.820 0.188 0.000 2.459 149 A HA 0.593 4.915 4.320 0.002 0.000 0.296 149 A C -1.778 175.929 177.584 0.204 0.000 1.039 149 A CA -0.738 51.417 52.037 0.197 0.000 0.698 149 A CB 1.288 20.435 19.000 0.245 0.000 1.261 149 A HN 0.085 nan 8.150 nan 0.000 0.405 150 L N 2.247 123.572 121.223 0.170 0.000 2.408 150 L HA 0.708 5.049 4.340 0.002 0.000 0.268 150 L C -1.499 175.484 176.870 0.188 0.000 0.986 150 L CA -0.343 54.614 54.840 0.195 0.000 0.820 150 L CB 2.029 44.162 42.059 0.124 0.000 1.303 150 L HN 0.663 nan 8.230 nan 0.000 0.411 151 N N 4.310 123.162 118.700 0.252 0.000 2.461 151 N HA 0.522 5.263 4.740 0.002 0.000 0.284 151 N C -1.636 174.037 175.510 0.272 0.000 1.049 151 N CA -0.296 52.886 53.050 0.219 0.000 0.889 151 N CB 2.693 41.306 38.487 0.209 0.000 1.365 151 N HN 0.340 nan 8.380 nan 0.000 0.499 152 V N 2.005 122.037 119.914 0.196 0.000 2.407 152 V HA 0.212 4.333 4.120 0.002 0.000 0.291 152 V C 0.252 176.430 176.094 0.140 0.000 1.018 152 V CA -0.875 61.547 62.300 0.202 0.000 0.842 152 V CB 1.849 33.746 31.823 0.123 0.000 0.996 152 V HN 0.436 nan 8.190 nan 0.000 0.426 153 E N 2.715 123.002 120.200 0.145 0.000 2.437 153 E HA -0.039 4.312 4.350 0.002 0.000 0.263 153 E C 1.026 177.668 176.600 0.069 0.000 1.030 153 E CA 0.187 56.640 56.400 0.088 0.000 0.934 153 E CB 1.137 30.880 29.700 0.072 0.000 0.943 153 E HN 0.829 nan 8.360 nan 0.000 0.444 154 E N 1.156 121.385 120.200 0.048 0.000 2.152 154 E HA -0.095 4.257 4.350 0.002 0.000 0.192 154 E C 0.066 176.687 176.600 0.035 0.000 0.983 154 E CA 0.451 56.873 56.400 0.037 0.000 0.818 154 E CB 0.371 30.088 29.700 0.028 0.000 0.758 154 E HN 0.212 nan 8.360 nan 0.000 0.467 155 S N -0.102 115.620 115.700 0.036 0.000 2.594 155 S HA 0.275 4.746 4.470 0.002 0.000 0.296 155 S C -2.124 172.501 174.600 0.041 0.000 1.124 155 S CA -1.741 56.480 58.200 0.034 0.000 1.011 155 S CB 1.670 64.886 63.200 0.026 0.000 1.016 155 S HN -0.058 nan 8.310 nan 0.000 0.485 156 P HA -0.140 nan 4.420 nan 0.000 0.219 156 P C 1.091 178.421 177.300 0.050 0.000 1.144 156 P CA 1.244 64.381 63.100 0.061 0.000 0.806 156 P CB -0.156 31.579 31.700 0.059 0.000 0.771 157 S N -2.752 112.971 115.700 0.038 0.000 2.558 157 S HA 0.039 4.510 4.470 0.002 0.000 0.217 157 S C 0.625 175.238 174.600 0.022 0.000 0.975 157 S CA -0.202 58.018 58.200 0.035 0.000 0.912 157 S CB -0.499 62.721 63.200 0.033 0.000 0.776 157 S HN 0.001 nan 8.310 nan 0.000 0.526 158 D N 1.286 121.694 120.400 0.014 0.000 2.225 158 D HA 0.451 5.092 4.640 0.002 0.000 0.249 158 D C -0.417 175.860 176.300 -0.037 0.000 1.052 158 D CA -0.404 53.596 54.000 -0.001 0.000 0.909 158 D CB 1.910 42.715 40.800 0.008 0.000 1.186 158 D HN 0.007 nan 8.370 nan 0.000 0.431 159 V N 2.752 122.635 119.914 -0.051 0.000 2.666 159 V HA 0.131 4.252 4.120 0.002 0.000 0.306 159 V C 1.149 177.209 176.094 -0.056 0.000 1.156 159 V CA -0.320 61.912 62.300 -0.114 0.000 1.274 159 V CB 0.218 31.966 31.823 -0.125 0.000 1.536 159 V HN 0.415 nan 8.190 nan 0.000 0.640 160 K N 0.925 121.310 120.400 -0.025 0.000 2.202 160 K HA 0.074 4.395 4.320 0.002 0.000 0.201 160 K C 1.612 178.217 176.600 0.009 0.000 1.051 160 K CA 1.387 57.671 56.287 -0.004 0.000 0.977 160 K CB 0.494 32.998 32.500 0.007 0.000 0.792 160 K HN 0.549 nan 8.250 nan 0.000 0.469 161 V N -2.134 117.795 119.914 0.025 0.000 3.548 161 V HA 0.117 4.238 4.120 0.002 0.000 0.279 161 V C 1.368 177.519 176.094 0.094 0.000 1.446 161 V CA 0.420 62.753 62.300 0.055 0.000 1.023 161 V CB 0.742 32.607 31.823 0.070 0.000 0.820 161 V HN 0.156 nan 8.190 nan 0.000 0.438 162 S N 0.656 116.413 115.700 0.095 0.000 2.577 162 S HA 0.405 4.876 4.470 0.002 0.000 0.219 162 S C 1.174 175.943 174.600 0.281 0.000 0.962 162 S CA 0.329 58.652 58.200 0.205 0.000 0.921 162 S CB -0.303 63.037 63.200 0.233 0.000 0.789 162 S HN 0.929 nan 8.310 nan 0.000 0.497 163 G N 0.577 109.442 108.800 0.110 0.000 2.636 163 G HA2 0.488 4.449 3.960 0.002 0.000 0.246 163 G HA3 0.488 4.449 3.960 0.002 0.000 0.246 163 G C 1.046 175.835 174.900 -0.184 0.000 1.216 163 G CA -0.272 44.845 45.100 0.029 0.000 0.854 163 G HN 0.428 nan 8.290 nan 0.000 0.572 164 A N 0.474 122.853 122.820 -0.736 0.000 1.902 164 A HA -0.049 4.272 4.320 0.002 0.000 0.217 164 A C 2.178 179.562 177.584 -0.334 0.000 1.181 164 A CA 2.174 53.604 52.037 -1.012 0.000 0.623 164 A CB -0.457 17.796 19.000 -1.246 0.000 0.818 164 A HN 0.664 nan 8.150 nan 0.000 0.443 165 E N -0.180 119.865 120.200 -0.259 0.000 2.070 165 E HA -0.139 4.212 4.350 0.002 0.000 0.197 165 E C 1.992 178.523 176.600 -0.114 0.000 1.004 165 E CA 1.945 58.242 56.400 -0.172 0.000 0.805 165 E CB -0.912 28.716 29.700 -0.120 0.000 0.744 165 E HN 0.569 nan 8.360 nan 0.000 0.451 166 T N 0.909 115.425 114.554 -0.063 0.000 2.639 166 T HA -0.123 4.229 4.350 0.002 0.000 0.261 166 T C 1.907 176.617 174.700 0.017 0.000 1.053 166 T CA 1.122 63.215 62.100 -0.012 0.000 1.158 166 T CB -0.434 68.449 68.868 0.026 0.000 0.863 166 T HN 0.088 nan 8.240 nan 0.000 0.413 167 I N 1.252 121.871 120.570 0.083 0.000 2.248 167 I HA -0.137 4.034 4.170 0.002 0.000 0.248 167 I C 2.003 178.171 176.117 0.085 0.000 1.107 167 I CA 1.001 62.392 61.300 0.152 0.000 1.373 167 I CB -0.431 37.753 38.000 0.306 0.000 1.055 167 I HN 0.119 nan 8.210 nan 0.000 0.418 168 L N 0.811 122.033 121.223 -0.003 0.000 2.046 168 L HA -0.028 4.313 4.340 0.002 0.000 0.208 168 L C 2.296 179.061 176.870 -0.174 0.000 1.077 168 L CA 2.213 56.918 54.840 -0.226 0.000 0.747 168 L CB -1.614 40.151 42.059 -0.491 0.000 0.896 168 L HN 0.311 nan 8.230 nan 0.000 0.432 169 G N -1.859 106.872 108.800 -0.115 0.000 2.776 169 G HA2 -0.148 3.813 3.960 0.002 0.000 0.209 169 G HA3 -0.148 3.813 3.960 0.002 0.000 0.209 169 G C 1.269 176.136 174.900 -0.055 0.000 1.145 169 G CA 0.433 45.482 45.100 -0.086 0.000 0.791 169 G HN 0.578 nan 8.290 nan 0.000 0.530 170 Q N -0.682 119.090 119.800 -0.046 0.000 2.352 170 Q HA 0.304 4.646 4.340 0.002 0.000 0.212 170 Q C 0.871 176.836 176.000 -0.059 0.000 0.888 170 Q CA -0.260 55.535 55.803 -0.013 0.000 0.934 170 Q CB 0.776 29.542 28.738 0.047 0.000 1.093 170 Q HN 0.433 nan 8.270 nan 0.000 0.523 171 I N 0.000 120.455 120.570 -0.191 0.000 2.984 171 I HA 0.000 4.171 4.170 0.002 0.000 0.288 171 I CA 0.000 61.077 61.300 -0.371 0.000 1.566 171 I CB 0.000 37.654 38.000 -0.576 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494