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 1fa8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN 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 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 R N 1.168 121.657 120.500 -0.020 0.000 2.716 2 R HA 0.699 5.041 4.340 0.002 0.000 0.271 2 R C -2.051 174.232 176.300 -0.028 0.000 1.028 2 R CA -1.070 55.020 56.100 -0.017 0.000 0.883 2 R CB 1.670 31.965 30.300 -0.009 0.000 1.250 2 R HN 0.757 nan 8.270 nan 0.000 0.465 3 L N 3.355 124.565 121.223 -0.022 0.000 2.315 3 L HA 0.202 4.543 4.340 0.002 0.000 0.283 3 L C 0.394 177.244 176.870 -0.033 0.000 1.089 3 L CA -0.368 54.452 54.840 -0.033 0.000 0.833 3 L CB 0.623 42.674 42.059 -0.013 0.000 1.170 3 L HN 0.725 nan 8.230 nan 0.000 0.442 4 L N 5.097 126.270 121.223 -0.085 0.000 2.121 4 L HA 0.139 4.481 4.340 0.002 0.000 0.200 4 L C 0.704 177.592 176.870 0.031 0.000 1.077 4 L CA 0.289 55.092 54.840 -0.062 0.000 0.766 4 L CB -0.270 41.711 42.059 -0.131 0.000 0.931 4 L HN 0.709 nan 8.230 nan 0.000 0.452 5 H N -3.168 115.922 119.070 0.033 0.000 2.967 5 H HA 0.341 4.898 4.556 0.002 0.000 0.318 5 H C -1.482 173.839 175.328 -0.013 0.000 1.375 5 H CA -0.887 55.177 56.048 0.027 0.000 1.132 5 H CB 1.379 31.193 29.762 0.086 0.000 1.848 5 H HN -0.258 nan 8.280 nan 0.000 0.524 6 T N 2.757 117.422 114.554 0.185 0.000 2.786 6 T HA 0.257 4.608 4.350 0.002 0.000 0.283 6 T C 0.036 174.731 174.700 -0.008 0.000 0.992 6 T CA -0.732 61.404 62.100 0.061 0.000 0.954 6 T CB 1.015 69.885 68.868 0.004 0.000 0.934 6 T HN 0.414 nan 8.240 nan 0.000 0.440 7 M N 5.077 124.655 119.600 -0.038 0.000 2.157 7 M HA 0.516 4.997 4.480 0.002 0.000 0.354 7 M C -1.695 174.415 176.300 -0.318 0.000 1.170 7 M CA -0.753 54.430 55.300 -0.194 0.000 1.060 7 M CB 0.272 32.785 32.600 -0.145 0.000 1.615 7 M HN 0.575 nan 8.290 nan 0.000 0.460 8 L N 4.988 125.974 121.223 -0.395 0.000 2.365 8 L HA 0.567 4.909 4.340 0.002 0.000 0.273 8 L C -0.153 176.538 176.870 -0.300 0.000 1.000 8 L CA -0.876 53.678 54.840 -0.476 0.000 0.819 8 L CB 2.307 43.898 42.059 -0.780 0.000 1.284 8 L HN 0.689 nan 8.230 nan 0.000 0.418 9 R N 1.713 122.057 120.500 -0.259 0.000 2.357 9 R HA 0.584 4.925 4.340 0.002 0.000 0.296 9 R C -0.632 175.626 176.300 -0.070 0.000 1.052 9 R CA -0.504 55.384 56.100 -0.352 0.000 0.988 9 R CB 1.813 31.520 30.300 -0.988 0.000 1.025 9 R HN 0.489 nan 8.270 nan 0.000 0.469 10 V N -0.928 119.064 119.914 0.129 0.000 2.914 10 V HA 0.631 4.752 4.120 0.002 0.000 0.314 10 V C 0.689 177.073 176.094 0.483 0.000 1.084 10 V CA -0.612 61.874 62.300 0.310 0.000 0.963 10 V CB 1.862 33.841 31.823 0.261 0.000 1.025 10 V HN 0.834 nan 8.190 nan 0.000 0.432 11 G N 0.493 109.531 108.800 0.397 0.000 2.777 11 G HA2 0.157 4.119 3.960 0.002 0.000 0.211 11 G HA3 0.157 4.119 3.960 0.002 0.000 0.211 11 G C 0.168 175.294 174.900 0.377 0.000 1.149 11 G CA 0.902 46.234 45.100 0.387 0.000 0.785 11 G HN 0.871 nan 8.290 nan 0.000 0.536 12 D N -0.492 120.037 120.400 0.216 0.000 2.365 12 D HA 0.121 4.763 4.640 0.002 0.000 0.235 12 D C 0.931 177.207 176.300 -0.040 0.000 1.368 12 D CA -0.681 53.295 54.000 -0.040 0.000 1.001 12 D CB 1.326 42.121 40.800 -0.008 0.000 1.364 12 D HN -0.130 nan 8.370 nan 0.000 0.577 13 L N 3.841 124.952 121.223 -0.186 0.000 1.971 13 L HA -0.180 4.162 4.340 0.002 0.000 0.215 13 L C 2.230 179.103 176.870 0.005 0.000 1.072 13 L CA 2.221 57.043 54.840 -0.030 0.000 0.758 13 L CB -0.559 41.487 42.059 -0.021 0.000 0.889 13 L HN 0.493 nan 8.230 nan 0.000 0.433 14 Q N -0.357 119.416 119.800 -0.044 0.000 2.096 14 Q HA -0.254 4.088 4.340 0.002 0.000 0.204 14 Q C 2.463 178.486 176.000 0.039 0.000 0.982 14 Q CA 2.080 57.882 55.803 -0.001 0.000 0.850 14 Q CB -0.368 28.354 28.738 -0.027 0.000 0.901 14 Q HN 0.476 nan 8.270 nan 0.000 0.422 15 R N -0.774 119.743 120.500 0.029 0.000 2.091 15 R HA -0.127 4.215 4.340 0.002 0.000 0.238 15 R C 2.067 178.445 176.300 0.130 0.000 1.136 15 R CA 1.792 57.929 56.100 0.062 0.000 0.959 15 R CB -0.241 30.081 30.300 0.037 0.000 0.856 15 R HN 0.259 nan 8.270 nan 0.000 0.437 16 S N 0.792 116.585 115.700 0.155 0.000 2.355 16 S HA -0.077 4.394 4.470 0.002 0.000 0.222 16 S C 1.957 176.770 174.600 0.355 0.000 1.031 16 S CA 1.310 59.680 58.200 0.282 0.000 0.993 16 S CB -0.210 63.158 63.200 0.279 0.000 0.859 16 S HN 0.299 nan 8.310 nan 0.000 0.453 17 I N 2.253 122.949 120.570 0.211 0.000 2.151 17 I HA -0.251 3.921 4.170 0.002 0.000 0.243 17 I C 2.051 178.269 176.117 0.169 0.000 1.080 17 I CA 1.343 62.746 61.300 0.172 0.000 1.339 17 I CB -0.645 37.411 38.000 0.093 0.000 1.039 17 I HN 0.190 nan 8.210 nan 0.000 0.409 18 D N 0.691 121.173 120.400 0.138 0.000 2.104 18 D HA -0.235 4.406 4.640 0.002 0.000 0.194 18 D C 1.921 178.287 176.300 0.110 0.000 0.994 18 D CA 1.402 55.465 54.000 0.104 0.000 0.830 18 D CB -0.517 40.334 40.800 0.085 0.000 0.959 18 D HN 0.280 nan 8.370 nan 0.000 0.452 19 F N 0.489 120.439 119.950 0.000 0.000 2.051 19 F HA -0.249 4.278 4.527 0.001 0.000 0.296 19 F C 2.221 177.926 175.800 -0.159 0.000 1.122 19 F CA 1.437 59.372 58.000 -0.108 0.000 1.201 19 F CB -0.612 38.270 39.000 -0.197 0.000 0.978 19 F HN -0.062 nan 8.300 nan 0.000 0.472 20 Y N 0.449 120.793 120.300 0.073 0.000 2.224 20 Y HA -0.237 4.315 4.550 0.004 0.000 0.289 20 Y C 2.803 178.625 175.900 -0.130 0.000 1.146 20 Y CA 1.929 59.996 58.100 -0.055 0.000 1.182 20 Y CB -1.040 37.432 38.460 0.020 0.000 0.983 20 Y HN 0.259 nan 8.280 nan 0.000 0.524 21 T N -2.107 112.476 114.554 0.048 0.000 2.739 21 T HA -0.067 4.285 4.350 0.002 0.000 0.249 21 T C 1.708 176.388 174.700 -0.034 0.000 1.050 21 T CA 0.976 63.080 62.100 0.006 0.000 1.165 21 T CB -0.362 68.524 68.868 0.029 0.000 0.872 21 T HN 0.158 nan 8.240 nan 0.000 0.411 22 K N 0.855 121.229 120.400 -0.042 0.000 2.097 22 K HA 0.055 4.377 4.320 0.002 0.000 0.205 22 K C 2.374 178.908 176.600 -0.110 0.000 1.050 22 K CA 1.138 57.394 56.287 -0.053 0.000 0.938 22 K CB -0.355 32.130 32.500 -0.026 0.000 0.718 22 K HN 0.230 nan 8.250 nan 0.000 0.442 23 V N 1.203 120.977 119.914 -0.235 0.000 2.575 23 V HA -0.065 4.056 4.120 0.002 0.000 0.242 23 V C 1.882 177.774 176.094 -0.338 0.000 1.045 23 V CA 1.098 63.189 62.300 -0.348 0.000 1.065 23 V CB -0.174 31.273 31.823 -0.627 0.000 0.717 23 V HN 0.206 nan 8.190 nan 0.000 0.467 24 L N 0.409 121.409 121.223 -0.371 0.000 2.567 24 L HA 0.380 4.722 4.340 0.002 0.000 0.225 24 L C 1.722 178.641 176.870 0.081 0.000 1.119 24 L CA 0.857 55.601 54.840 -0.159 0.000 0.871 24 L CB -0.254 41.710 42.059 -0.158 0.000 1.036 24 L HN 0.542 nan 8.230 nan 0.000 0.459 25 G N 0.173 108.998 108.800 0.041 0.000 2.143 25 G HA2 -0.291 3.671 3.960 0.002 0.000 0.249 25 G HA3 -0.291 3.671 3.960 0.002 0.000 0.249 25 G C 0.317 175.334 174.900 0.195 0.000 0.981 25 G CA 0.111 45.297 45.100 0.144 0.000 0.665 25 G HN 0.214 nan 8.290 nan 0.000 0.528 26 M N -0.472 119.122 119.600 -0.009 0.000 2.159 26 M HA 0.483 4.964 4.480 0.002 0.000 0.293 26 M C 0.799 177.060 176.300 -0.065 0.000 1.186 26 M CA 0.229 55.389 55.300 -0.233 0.000 1.073 26 M CB 0.718 33.093 32.600 -0.376 0.000 1.419 26 M HN 0.062 nan 8.290 nan 0.000 0.490 27 K N 0.997 121.354 120.400 -0.071 0.000 2.267 27 K HA 0.480 4.802 4.320 0.002 0.000 0.246 27 K C -1.378 175.217 176.600 -0.008 0.000 0.954 27 K CA -0.963 55.317 56.287 -0.011 0.000 0.824 27 K CB 1.948 34.456 32.500 0.013 0.000 1.167 27 K HN 0.357 nan 8.250 nan 0.000 0.431 28 L N 4.058 125.291 121.223 0.016 0.000 2.325 28 L HA 0.131 4.472 4.340 0.002 0.000 0.284 28 L C 0.312 177.205 176.870 0.037 0.000 1.089 28 L CA 0.438 55.297 54.840 0.032 0.000 0.836 28 L CB -0.025 42.057 42.059 0.039 0.000 1.184 28 L HN 0.712 nan 8.230 nan 0.000 0.444 29 L N 4.971 126.225 121.223 0.052 0.000 2.162 29 L HA 0.210 4.551 4.340 0.002 0.000 0.205 29 L C 0.872 177.767 176.870 0.042 0.000 1.086 29 L CA 0.373 55.239 54.840 0.042 0.000 0.778 29 L CB -0.345 41.738 42.059 0.041 0.000 0.928 29 L HN 0.789 nan 8.230 nan 0.000 0.446 30 R N -0.830 119.727 120.500 0.095 0.000 3.062 30 R HA 0.390 4.732 4.340 0.002 0.000 0.279 30 R C -1.327 175.091 176.300 0.197 0.000 1.003 30 R CA -0.389 55.766 56.100 0.092 0.000 0.872 30 R CB 0.895 31.195 30.300 0.000 0.000 1.280 30 R HN -0.103 nan 8.270 nan 0.000 0.516 31 T N -1.181 113.466 114.554 0.156 0.000 2.865 31 T HA 0.824 5.175 4.350 0.002 0.000 0.294 31 T C -0.698 174.099 174.700 0.161 0.000 1.119 31 T CA -0.168 62.040 62.100 0.181 0.000 1.007 31 T CB 1.817 70.760 68.868 0.124 0.000 1.225 31 T HN 1.239 nan 8.240 nan 0.000 0.515 32 S N -0.095 115.711 115.700 0.175 0.000 2.567 32 S HA 0.702 5.174 4.470 0.002 0.000 0.270 32 S C -1.892 172.792 174.600 0.139 0.000 1.152 32 S CA -1.004 57.282 58.200 0.144 0.000 0.835 32 S CB 2.064 65.358 63.200 0.156 0.000 1.115 32 S HN 0.876 nan 8.310 nan 0.000 0.459 33 E N 1.242 121.499 120.200 0.094 0.000 2.288 33 E HA 0.450 4.801 4.350 0.002 0.000 0.268 33 E C -1.357 175.190 176.600 -0.088 0.000 0.885 33 E CA -0.784 55.666 56.400 0.083 0.000 0.767 33 E CB 2.001 31.820 29.700 0.199 0.000 1.220 33 E HN 0.641 nan 8.360 nan 0.000 0.427 34 N N 2.898 121.390 118.700 -0.347 0.000 2.664 34 N HA 0.222 4.963 4.740 0.002 0.000 0.257 34 N C -2.246 172.951 175.510 -0.523 0.000 1.108 34 N CA -1.840 50.900 53.050 -0.517 0.000 0.822 34 N CB 1.389 39.233 38.487 -1.070 0.000 1.199 34 N HN 0.005 nan 8.380 nan 0.000 0.529 35 P HA -0.119 nan 4.420 nan 0.000 0.217 35 P C 1.116 178.295 177.300 -0.201 0.000 1.150 35 P CA 1.032 64.096 63.100 -0.061 0.000 0.832 35 P CB 0.609 32.374 31.700 0.109 0.000 0.787 36 E N -0.926 119.152 120.200 -0.204 0.000 2.058 36 E HA -0.212 4.140 4.350 0.002 0.000 0.194 36 E C 1.037 177.314 176.600 -0.539 0.000 0.997 36 E CA 1.266 57.471 56.400 -0.325 0.000 0.801 36 E CB -0.368 29.161 29.700 -0.284 0.000 0.746 36 E HN 0.273 nan 8.360 nan 0.000 0.450 37 Y N -0.090 120.061 120.300 -0.249 0.000 2.457 37 Y HA 0.271 4.822 4.550 0.002 0.000 0.263 37 Y C -0.188 175.529 175.900 -0.305 0.000 1.164 37 Y CA 0.053 58.056 58.100 -0.162 0.000 1.274 37 Y CB 0.490 39.000 38.460 0.084 0.000 1.097 37 Y HN -0.120 nan 8.280 nan 0.000 0.523 38 K N 0.418 120.421 120.400 -0.662 0.000 3.585 38 K HA -0.240 4.082 4.320 0.002 0.000 0.275 38 K C -1.362 174.388 176.600 -1.417 0.000 1.026 38 K CA 0.648 56.132 56.287 -1.339 0.000 0.800 38 K CB -2.463 29.767 32.500 -0.450 0.000 1.401 38 K HN 0.588 nan 8.250 nan 0.000 0.453 39 Y N -3.515 115.955 120.300 -1.384 0.000 2.609 39 Y HA 0.707 5.258 4.550 0.002 0.000 0.336 39 Y C -0.820 174.954 175.900 -0.212 0.000 1.129 39 Y CA -1.235 56.439 58.100 -0.710 0.000 1.040 39 Y CB 1.554 39.820 38.460 -0.323 0.000 1.310 39 Y HN -0.049 nan 8.280 nan 0.000 0.460 40 S N 2.500 118.425 115.700 0.375 0.000 2.521 40 S HA 0.778 5.250 4.470 0.002 0.000 0.295 40 S C -1.158 173.643 174.600 0.334 0.000 1.098 40 S CA -0.827 57.614 58.200 0.402 0.000 0.999 40 S CB 1.344 64.871 63.200 0.544 0.000 1.034 40 S HN 0.645 nan 8.310 nan 0.000 0.483 41 L N 1.862 123.226 121.223 0.234 0.000 2.342 41 L HA 0.943 5.285 4.340 0.002 0.000 0.271 41 L C -0.290 176.604 176.870 0.040 0.000 1.008 41 L CA -0.876 54.015 54.840 0.084 0.000 0.818 41 L CB 1.828 43.949 42.059 0.103 0.000 1.296 41 L HN 0.758 nan 8.230 nan 0.000 0.427 42 A N 1.928 124.651 122.820 -0.162 0.000 2.427 42 A HA 0.802 5.124 4.320 0.002 0.000 0.298 42 A C -1.562 175.816 177.584 -0.342 0.000 1.036 42 A CA -0.332 51.653 52.037 -0.087 0.000 0.701 42 A CB 1.036 20.024 19.000 -0.021 0.000 1.250 42 A HN 0.449 nan 8.150 nan 0.000 0.412 43 F N 1.910 121.812 119.950 -0.081 0.000 2.426 43 F HA 0.556 5.084 4.527 0.003 0.000 0.348 43 F C 0.383 176.119 175.800 -0.107 0.000 1.124 43 F CA -0.589 57.337 58.000 -0.123 0.000 1.008 43 F CB 2.263 41.197 39.000 -0.111 0.000 1.139 43 F HN 0.519 nan 8.300 nan 0.000 0.452 44 V N 0.682 120.575 119.914 -0.033 0.000 2.769 44 V HA 1.105 5.227 4.120 0.002 0.000 0.312 44 V C -0.344 175.674 176.094 -0.126 0.000 1.061 44 V CA -0.506 61.748 62.300 -0.076 0.000 0.931 44 V CB 1.278 33.032 31.823 -0.115 0.000 1.010 44 V HN 0.955 nan 8.190 nan 0.000 0.433 45 G N 1.703 110.405 108.800 -0.162 0.000 2.488 45 G HA2 0.432 4.394 3.960 0.002 0.000 0.301 45 G HA3 0.432 4.394 3.960 0.002 0.000 0.301 45 G C -1.180 173.546 174.900 -0.290 0.000 1.339 45 G CA -0.364 44.598 45.100 -0.229 0.000 0.803 45 G HN 0.654 nan 8.290 nan 0.000 0.482 46 Y N 0.005 120.329 120.300 0.040 0.000 2.462 46 Y HA 0.456 5.007 4.550 0.002 0.000 0.261 46 Y C 1.622 177.536 175.900 0.025 0.000 1.146 46 Y CA 0.617 58.735 58.100 0.031 0.000 1.283 46 Y CB 1.164 39.640 38.460 0.027 0.000 1.090 46 Y HN 0.792 nan 8.280 nan 0.000 0.526 47 G N -0.621 108.260 108.800 0.135 0.000 2.600 47 G HA2 0.415 4.377 3.960 0.002 0.000 0.293 47 G HA3 0.415 4.377 3.960 0.002 0.000 0.293 47 G C -3.138 171.794 174.900 0.054 0.000 1.408 47 G CA -1.459 43.694 45.100 0.088 0.000 0.782 47 G HN -0.388 nan 8.290 nan 0.000 0.482 48 P HA 0.206 nan 4.420 nan 0.000 0.268 48 P C 0.546 177.857 177.300 0.019 0.000 1.205 48 P CA 0.032 63.143 63.100 0.019 0.000 0.771 48 P CB 1.153 32.859 31.700 0.011 0.000 0.858 49 E N 0.766 120.968 120.200 0.004 0.000 2.160 49 E HA -0.195 4.156 4.350 0.002 0.000 0.195 49 E C 1.647 178.250 176.600 0.005 0.000 0.991 49 E CA 1.958 58.361 56.400 0.005 0.000 0.810 49 E CB -0.424 29.254 29.700 -0.037 0.000 0.742 49 E HN 0.656 nan 8.360 nan 0.000 0.466 50 T N -1.147 113.404 114.554 -0.004 0.000 2.881 50 T HA -0.158 4.193 4.350 0.002 0.000 0.270 50 T C 1.562 176.265 174.700 0.005 0.000 1.068 50 T CA 1.298 63.396 62.100 -0.004 0.000 1.131 50 T CB -0.084 68.780 68.868 -0.007 0.000 0.871 50 T HN 0.189 nan 8.240 nan 0.000 0.479 51 E N 0.794 121.002 120.200 0.013 0.000 2.413 51 E HA 0.177 4.529 4.350 0.002 0.000 0.203 51 E C 0.730 177.347 176.600 0.027 0.000 0.957 51 E CA 0.118 56.529 56.400 0.018 0.000 0.950 51 E CB 0.450 30.163 29.700 0.021 0.000 0.957 51 E HN 0.844 nan 8.360 nan 0.000 0.497 52 E N -0.055 120.167 120.200 0.036 0.000 2.445 52 E HA 0.630 4.982 4.350 0.002 0.000 0.279 52 E C -1.242 175.393 176.600 0.058 0.000 1.018 52 E CA -1.097 55.332 56.400 0.048 0.000 0.816 52 E CB 1.131 30.870 29.700 0.065 0.000 1.356 52 E HN -0.049 nan 8.360 nan 0.000 0.462 53 A N 0.754 123.612 122.820 0.063 0.000 2.425 53 A HA 0.533 4.854 4.320 0.002 0.000 0.249 53 A C 0.426 178.065 177.584 0.091 0.000 1.084 53 A CA 0.071 52.153 52.037 0.075 0.000 0.781 53 A CB 0.305 19.342 19.000 0.061 0.000 1.019 53 A HN 0.811 nan 8.150 nan 0.000 0.490 54 V N 0.181 120.166 119.914 0.118 0.000 3.105 54 V HA 0.775 4.896 4.120 0.002 0.000 0.311 54 V C -0.329 175.800 176.094 0.058 0.000 1.282 54 V CA -1.019 61.329 62.300 0.080 0.000 1.065 54 V CB 1.343 33.227 31.823 0.102 0.000 1.136 54 V HN 0.702 nan 8.190 nan 0.000 0.469 55 I N 1.022 121.555 120.570 -0.061 0.000 2.441 55 I HA 0.538 4.710 4.170 0.002 0.000 0.295 55 I C -0.352 175.578 176.117 -0.312 0.000 0.994 55 I CA -0.242 60.945 61.300 -0.188 0.000 1.144 55 I CB 1.788 39.576 38.000 -0.353 0.000 1.314 55 I HN 0.867 nan 8.210 nan 0.000 0.445 56 E N 7.406 127.340 120.200 -0.444 0.000 2.113 56 E HA 0.477 4.828 4.350 0.002 0.000 0.273 56 E C -1.564 174.678 176.600 -0.597 0.000 0.924 56 E CA -0.638 55.271 56.400 -0.819 0.000 0.764 56 E CB 1.159 30.170 29.700 -1.148 0.000 1.104 56 E HN 0.509 nan 8.360 nan 0.000 0.406 57 L N 3.869 124.770 121.223 -0.535 0.000 2.282 57 L HA 0.417 4.758 4.340 0.002 0.000 0.288 57 L C -0.146 176.588 176.870 -0.228 0.000 1.033 57 L CA -0.621 54.033 54.840 -0.311 0.000 0.807 57 L CB 1.748 43.696 42.059 -0.186 0.000 1.209 57 L HN 0.483 nan 8.230 nan 0.000 0.423 58 T N 1.794 116.256 114.554 -0.152 0.000 2.792 58 T HA 0.374 4.726 4.350 0.002 0.000 0.280 58 T C -1.225 173.533 174.700 0.097 0.000 0.990 58 T CA -0.376 61.680 62.100 -0.073 0.000 0.960 58 T CB 1.015 69.761 68.868 -0.202 0.000 0.939 58 T HN 0.333 nan 8.240 nan 0.000 0.439 59 Y N 3.774 124.133 120.300 0.099 0.000 2.331 59 Y HA 0.440 4.992 4.550 0.002 0.000 0.334 59 Y C -0.501 175.556 175.900 0.262 0.000 0.960 59 Y CA -1.068 57.153 58.100 0.203 0.000 1.130 59 Y CB 0.927 39.522 38.460 0.225 0.000 1.164 59 Y HN 0.478 nan 8.280 nan 0.000 0.458 60 N N 6.368 124.799 118.700 -0.448 0.000 2.426 60 N HA 0.050 4.792 4.740 0.002 0.000 0.257 60 N C -1.064 174.076 175.510 -0.618 0.000 1.002 60 N CA -0.324 52.518 53.050 -0.346 0.000 0.942 60 N CB 0.702 39.123 38.487 -0.110 0.000 1.112 60 N HN 0.584 nan 8.380 nan 0.000 0.499 61 W N 1.452 122.506 121.300 -0.411 0.000 2.476 61 W HA 0.077 4.738 4.660 0.002 0.000 0.338 61 W C 1.491 177.926 176.519 -0.140 0.000 1.328 61 W CA 0.084 57.311 57.345 -0.197 0.000 1.300 61 W CB -1.018 28.469 29.460 0.046 0.000 1.252 61 W HN 0.831 nan 8.180 nan 0.000 0.568 62 G N 1.045 109.961 108.800 0.193 0.000 2.176 62 G HA2 -0.246 3.715 3.960 0.002 0.000 0.253 62 G HA3 -0.246 3.715 3.960 0.002 0.000 0.253 62 G C -0.364 174.554 174.900 0.030 0.000 0.979 62 G CA -0.077 45.101 45.100 0.131 0.000 0.641 62 G HN 0.451 nan 8.290 nan 0.000 0.530 63 V N 1.998 121.862 119.914 -0.084 0.000 2.328 63 V HA 0.483 4.604 4.120 0.002 0.000 0.278 63 V C 0.613 176.662 176.094 -0.076 0.000 1.021 63 V CA 0.344 62.544 62.300 -0.167 0.000 0.838 63 V CB 1.403 33.060 31.823 -0.276 0.000 0.999 63 V HN 0.490 nan 8.190 nan 0.000 0.447 64 D N 2.429 122.799 120.400 -0.050 0.000 2.431 64 D HA 0.252 4.893 4.640 0.002 0.000 0.213 64 D C 0.218 176.497 176.300 -0.035 0.000 1.130 64 D CA -0.263 53.769 54.000 0.054 0.000 0.834 64 D CB 0.585 41.439 40.800 0.089 0.000 0.985 64 D HN 0.400 nan 8.370 nan 0.000 0.504 65 K N -0.596 119.663 120.400 -0.235 0.000 2.542 65 K HA 0.495 4.816 4.320 0.002 0.000 0.259 65 K C -2.140 174.201 176.600 -0.431 0.000 0.932 65 K CA -0.652 55.518 56.287 -0.194 0.000 0.820 65 K CB 1.361 33.799 32.500 -0.104 0.000 1.345 65 K HN -0.051 nan 8.250 nan 0.000 0.432 66 Y N 0.420 120.702 120.300 -0.031 0.000 2.665 66 Y HA 0.421 4.972 4.550 0.002 0.000 0.336 66 Y C -0.436 175.438 175.900 -0.043 0.000 1.085 66 Y CA -0.798 57.282 58.100 -0.034 0.000 1.096 66 Y CB 2.176 40.617 38.460 -0.032 0.000 1.301 66 Y HN 0.460 nan 8.280 nan 0.000 0.493 67 E N 1.461 121.758 120.200 0.161 0.000 2.081 67 E HA 0.155 4.507 4.350 0.002 0.000 0.276 67 E C 0.115 176.756 176.600 0.069 0.000 0.950 67 E CA -0.305 56.141 56.400 0.076 0.000 0.776 67 E CB 1.542 31.275 29.700 0.055 0.000 1.094 67 E HN 0.476 nan 8.360 nan 0.000 0.402 68 L N 3.795 125.039 121.223 0.034 0.000 2.079 68 L HA -0.081 4.260 4.340 0.002 0.000 0.210 68 L C 0.948 177.869 176.870 0.084 0.000 1.081 68 L CA 2.550 57.412 54.840 0.036 0.000 0.752 68 L CB -0.772 41.289 42.059 0.003 0.000 0.896 68 L HN 0.823 nan 8.230 nan 0.000 0.433 69 G N -2.052 106.787 108.800 0.065 0.000 2.782 69 G HA2 -0.291 3.671 3.960 0.002 0.000 0.228 69 G HA3 -0.291 3.671 3.960 0.002 0.000 0.228 69 G C 0.413 175.359 174.900 0.075 0.000 1.372 69 G CA 0.396 45.536 45.100 0.068 0.000 0.862 69 G HN 0.731 nan 8.290 nan 0.000 0.547 70 T N -3.397 111.197 114.554 0.066 0.000 3.043 70 T HA 0.664 5.015 4.350 0.002 0.000 0.272 70 T C 2.048 176.781 174.700 0.055 0.000 0.990 70 T CA 1.315 63.448 62.100 0.054 0.000 0.897 70 T CB 0.632 69.519 68.868 0.032 0.000 1.111 70 T HN 1.925 nan 8.240 nan 0.000 0.529 71 A N 1.145 124.011 122.820 0.077 0.000 1.850 71 A HA 0.264 4.585 4.320 0.002 0.000 0.212 71 A C 0.813 178.449 177.584 0.087 0.000 1.208 71 A CA 0.212 52.291 52.037 0.071 0.000 0.609 71 A CB -0.948 18.097 19.000 0.075 0.000 0.860 71 A HN 0.617 nan 8.150 nan 0.000 0.448 72 Y N 1.393 121.712 120.300 0.031 0.000 2.721 72 Y HA 0.337 4.889 4.550 0.002 0.000 0.329 72 Y C 1.285 177.215 175.900 0.050 0.000 1.211 72 Y CA -0.169 57.955 58.100 0.039 0.000 1.512 72 Y CB 0.513 39.021 38.460 0.080 0.000 1.249 72 Y HN 0.136 nan 8.280 nan 0.000 0.549 73 G N 4.678 112.998 108.800 -0.799 0.000 2.695 73 G HA2 0.139 4.101 3.960 0.002 0.000 0.219 73 G HA3 0.139 4.101 3.960 0.002 0.000 0.219 73 G C -0.151 174.331 174.900 -0.697 0.000 1.295 73 G CA 0.860 45.588 45.100 -0.621 0.000 0.882 73 G HN 0.904 nan 8.290 nan 0.000 0.570 74 H N -2.284 116.348 119.070 -0.730 0.000 2.838 74 H HA 0.406 4.964 4.556 0.003 0.000 0.269 74 H C -1.975 173.318 175.328 -0.058 0.000 1.463 74 H CA -0.969 54.908 56.048 -0.286 0.000 1.141 74 H CB 0.517 30.299 29.762 0.034 0.000 1.821 74 H HN 0.210 nan 8.280 nan 0.000 0.544 75 I N 1.127 121.947 120.570 0.416 0.000 2.465 75 I HA 0.564 4.735 4.170 0.002 0.000 0.291 75 I C -0.234 176.061 176.117 0.296 0.000 1.014 75 I CA -0.709 60.788 61.300 0.328 0.000 1.093 75 I CB 1.767 39.923 38.000 0.259 0.000 1.267 75 I HN 0.739 nan 8.210 nan 0.000 0.431 76 A N 7.665 130.627 122.820 0.236 0.000 2.317 76 A HA 0.911 5.233 4.320 0.002 0.000 0.327 76 A C -0.945 176.688 177.584 0.082 0.000 1.178 76 A CA -0.423 51.663 52.037 0.082 0.000 0.817 76 A CB 0.829 19.869 19.000 0.067 0.000 1.189 76 A HN 0.662 nan 8.150 nan 0.000 0.489 77 L N 1.495 122.743 121.223 0.043 0.000 2.371 77 L HA 0.539 4.880 4.340 0.002 0.000 0.262 77 L C 0.502 177.366 176.870 -0.010 0.000 1.006 77 L CA -0.807 54.078 54.840 0.075 0.000 0.818 77 L CB 2.451 44.605 42.059 0.158 0.000 1.354 77 L HN 0.821 nan 8.230 nan 0.000 0.415 78 S N 0.966 116.638 115.700 -0.047 0.000 2.584 78 S HA 0.678 5.149 4.470 0.002 0.000 0.273 78 S C -0.348 174.178 174.600 -0.123 0.000 1.311 78 S CA -0.672 57.474 58.200 -0.090 0.000 1.034 78 S CB 1.553 64.692 63.200 -0.103 0.000 0.939 78 S HN 0.511 nan 8.310 nan 0.000 0.513 79 V N -0.540 119.313 119.914 -0.102 0.000 2.709 79 V HA 0.509 4.630 4.120 0.002 0.000 0.308 79 V C -0.020 176.023 176.094 -0.086 0.000 1.062 79 V CA -0.904 61.338 62.300 -0.096 0.000 0.901 79 V CB 1.719 33.501 31.823 -0.069 0.000 1.003 79 V HN 0.771 nan 8.190 nan 0.000 0.425 80 D N 2.008 122.356 120.400 -0.086 0.000 2.117 80 D HA -0.058 4.584 4.640 0.002 0.000 0.198 80 D C 0.540 176.811 176.300 -0.048 0.000 0.982 80 D CA 1.980 55.940 54.000 -0.067 0.000 0.828 80 D CB 0.154 40.917 40.800 -0.062 0.000 0.967 80 D HN 0.703 nan 8.370 nan 0.000 0.464 81 N N -0.632 118.042 118.700 -0.044 0.000 2.607 81 N HA 0.261 5.003 4.740 0.002 0.000 0.271 81 N C 0.193 175.684 175.510 -0.032 0.000 1.142 81 N CA -0.178 52.852 53.050 -0.033 0.000 0.810 81 N CB 1.466 39.937 38.487 -0.026 0.000 1.306 81 N HN -0.143 nan 8.380 nan 0.000 0.536 82 A N 3.297 126.098 122.820 -0.032 0.000 1.873 82 A HA -0.096 4.225 4.320 0.002 0.000 0.218 82 A C 2.110 179.683 177.584 -0.018 0.000 1.193 82 A CA 2.271 54.290 52.037 -0.030 0.000 0.629 82 A CB -0.924 18.056 19.000 -0.033 0.000 0.826 82 A HN 0.712 nan 8.150 nan 0.000 0.447 83 A N -0.641 122.171 122.820 -0.012 0.000 1.873 83 A HA -0.251 4.071 4.320 0.002 0.000 0.218 83 A C 2.114 179.695 177.584 -0.006 0.000 1.193 83 A CA 2.085 54.119 52.037 -0.005 0.000 0.629 83 A CB -0.631 18.367 19.000 -0.004 0.000 0.826 83 A HN 0.573 nan 8.150 nan 0.000 0.447 84 E N 0.327 120.521 120.200 -0.011 0.000 2.058 84 E HA -0.189 4.162 4.350 0.002 0.000 0.194 84 E C 2.224 178.815 176.600 -0.015 0.000 0.997 84 E CA 1.496 57.889 56.400 -0.012 0.000 0.801 84 E CB -0.415 29.276 29.700 -0.015 0.000 0.746 84 E HN 0.468 nan 8.360 nan 0.000 0.450 85 A N 0.639 123.447 122.820 -0.021 0.000 1.940 85 A HA -0.206 4.115 4.320 0.002 0.000 0.219 85 A C 2.715 180.292 177.584 -0.012 0.000 1.176 85 A CA 1.562 53.583 52.037 -0.027 0.000 0.631 85 A CB -1.063 17.917 19.000 -0.034 0.000 0.814 85 A HN 0.486 nan 8.150 nan 0.000 0.446 86 C N -0.559 118.741 119.300 0.000 0.000 2.413 86 C HA -0.083 4.378 4.460 0.002 0.000 0.276 86 C C 2.740 177.743 174.990 0.022 0.000 1.248 86 C CA 1.149 60.178 59.018 0.019 0.000 1.742 86 C CB -1.035 26.718 27.740 0.022 0.000 2.017 86 C HN 0.603 nan 8.230 nan 0.000 0.481 87 E N 0.968 121.175 120.200 0.011 0.000 2.031 87 E HA -0.214 4.137 4.350 0.002 0.000 0.193 87 E C 2.078 178.685 176.600 0.012 0.000 0.994 87 E CA 1.077 57.484 56.400 0.012 0.000 0.800 87 E CB -0.580 29.123 29.700 0.006 0.000 0.752 87 E HN 0.657 nan 8.360 nan 0.000 0.447 88 K N 0.677 121.077 120.400 -0.000 0.000 2.063 88 K HA -0.149 4.173 4.320 0.002 0.000 0.208 88 K C 2.271 178.874 176.600 0.006 0.000 1.048 88 K CA 1.159 57.440 56.287 -0.009 0.000 0.928 88 K CB -0.175 32.304 32.500 -0.034 0.000 0.713 88 K HN 0.012 nan 8.250 nan 0.000 0.442 89 I N 0.486 121.067 120.570 0.019 0.000 2.202 89 I HA -0.252 3.920 4.170 0.002 0.000 0.242 89 I C 2.676 178.857 176.117 0.106 0.000 1.091 89 I CA 1.049 62.403 61.300 0.089 0.000 1.368 89 I CB -0.276 37.795 38.000 0.120 0.000 1.058 89 I HN 0.199 nan 8.210 nan 0.000 0.410 90 R N 1.030 121.571 120.500 0.068 0.000 2.113 90 R HA -0.231 4.111 4.340 0.002 0.000 0.244 90 R C 1.384 177.714 176.300 0.050 0.000 1.142 90 R CA 1.771 57.904 56.100 0.055 0.000 0.953 90 R CB -0.121 30.202 30.300 0.038 0.000 0.860 90 R HN 0.453 nan 8.270 nan 0.000 0.438 91 Q N -0.365 119.460 119.800 0.042 0.000 2.237 91 Q HA 0.156 4.497 4.340 0.002 0.000 0.252 91 Q C -0.689 175.337 176.000 0.044 0.000 0.877 91 Q CA -0.104 55.720 55.803 0.036 0.000 1.011 91 Q CB 0.778 29.530 28.738 0.023 0.000 1.118 91 Q HN 0.290 nan 8.270 nan 0.000 0.458 92 N N -0.244 118.498 118.700 0.070 0.000 2.620 92 N HA 0.097 4.838 4.740 0.002 0.000 0.277 92 N C 0.059 175.662 175.510 0.154 0.000 1.726 92 N CA 0.410 53.514 53.050 0.090 0.000 0.840 92 N CB 1.547 40.071 38.487 0.062 0.000 1.379 92 N HN 0.406 nan 8.380 nan 0.000 0.506 93 G N -0.205 108.654 108.800 0.100 0.000 2.184 93 G HA2 -0.238 3.724 3.960 0.002 0.000 0.264 93 G HA3 -0.238 3.724 3.960 0.002 0.000 0.264 93 G C 0.427 175.339 174.900 0.021 0.000 0.975 93 G CA 0.269 45.408 45.100 0.065 0.000 0.642 93 G HN 0.620 nan 8.290 nan 0.000 0.536 94 G N -0.819 108.037 108.800 0.093 0.000 2.597 94 G HA2 0.608 4.569 3.960 0.002 0.000 0.317 94 G HA3 0.608 4.569 3.960 0.002 0.000 0.317 94 G C -0.679 174.248 174.900 0.045 0.000 1.230 94 G CA -0.650 44.477 45.100 0.045 0.000 0.996 94 G HN 0.281 nan 8.290 nan 0.000 0.490 95 N N -0.349 118.371 118.700 0.033 0.000 2.314 95 N HA 0.337 5.078 4.740 0.002 0.000 0.294 95 N C -1.099 174.449 175.510 0.065 0.000 1.029 95 N CA -0.394 52.679 53.050 0.039 0.000 0.845 95 N CB 2.734 41.233 38.487 0.020 0.000 1.321 95 N HN 0.150 nan 8.380 nan 0.000 0.481 96 V N 1.966 121.918 119.914 0.063 0.000 2.334 96 V HA 0.120 4.241 4.120 0.002 0.000 0.267 96 V C 1.586 177.722 176.094 0.071 0.000 1.040 96 V CA -0.273 62.071 62.300 0.074 0.000 0.866 96 V CB 0.384 32.245 31.823 0.062 0.000 1.019 96 V HN 0.823 nan 8.190 nan 0.000 0.468 97 T N 1.499 116.110 114.554 0.094 0.000 3.054 97 T HA 0.087 4.439 4.350 0.002 0.000 0.259 97 T C 0.854 175.598 174.700 0.074 0.000 1.092 97 T CA 0.243 62.387 62.100 0.074 0.000 1.121 97 T CB 0.279 69.190 68.868 0.071 0.000 0.912 97 T HN 0.463 nan 8.240 nan 0.000 0.489 98 R N 1.280 121.857 120.500 0.128 0.000 2.631 98 R HA 0.195 4.536 4.340 0.002 0.000 0.289 98 R C -1.217 175.154 176.300 0.117 0.000 1.303 98 R CA -0.421 55.757 56.100 0.130 0.000 0.989 98 R CB 1.075 31.499 30.300 0.206 0.000 1.208 98 R HN 0.114 nan 8.270 nan 0.000 0.461 99 E N 1.763 122.007 120.200 0.073 0.000 2.459 99 E HA -0.009 4.342 4.350 0.002 0.000 0.264 99 E C -0.080 176.550 176.600 0.051 0.000 1.055 99 E CA 0.359 56.791 56.400 0.053 0.000 0.957 99 E CB 0.585 30.307 29.700 0.037 0.000 0.952 99 E HN 0.639 nan 8.360 nan 0.000 0.448 100 A N 1.589 124.429 122.820 0.033 0.000 2.520 100 A HA 0.471 4.792 4.320 0.002 0.000 0.245 100 A C 0.621 178.217 177.584 0.021 0.000 1.072 100 A CA 0.847 52.897 52.037 0.021 0.000 0.761 100 A CB 0.117 19.120 19.000 0.006 0.000 1.004 100 A HN 0.559 nan 8.150 nan 0.000 0.499 101 G N 2.150 110.964 108.800 0.022 0.000 2.489 101 G HA2 0.540 4.502 3.960 0.002 0.000 0.291 101 G HA3 0.540 4.502 3.960 0.002 0.000 0.291 101 G C -3.540 171.373 174.900 0.021 0.000 1.487 101 G CA -0.849 44.263 45.100 0.020 0.000 0.795 101 G HN 0.474 nan 8.290 nan 0.000 0.513 102 P HA 0.244 nan 4.420 nan 0.000 0.265 102 P C 0.690 178.006 177.300 0.026 0.000 1.187 102 P CA -0.156 62.954 63.100 0.016 0.000 0.766 102 P CB 1.086 32.794 31.700 0.012 0.000 0.820 103 V N 3.551 123.482 119.914 0.028 0.000 2.963 103 V HA 0.030 4.152 4.120 0.002 0.000 0.306 103 V C 0.652 176.766 176.094 0.033 0.000 1.077 103 V CA -0.354 61.970 62.300 0.040 0.000 1.124 103 V CB 0.147 31.994 31.823 0.041 0.000 0.987 103 V HN 0.440 nan 8.190 nan 0.000 0.487 104 K N 4.153 124.575 120.400 0.036 0.000 2.436 104 K HA 0.338 4.659 4.320 0.002 0.000 0.282 104 K C 1.010 177.624 176.600 0.022 0.000 1.044 104 K CA 0.970 57.273 56.287 0.026 0.000 1.028 104 K CB -0.145 32.369 32.500 0.024 0.000 0.919 104 K HN 1.361 nan 8.250 nan 0.000 0.474 105 G N 2.370 111.181 108.800 0.017 0.000 2.159 105 G HA2 -0.225 3.736 3.960 0.002 0.000 0.256 105 G HA3 -0.225 3.736 3.960 0.002 0.000 0.256 105 G C 0.238 175.146 174.900 0.014 0.000 0.977 105 G CA 0.020 45.129 45.100 0.014 0.000 0.652 105 G HN 0.970 nan 8.290 nan 0.000 0.531 106 G N -2.168 106.641 108.800 0.015 0.000 3.021 106 G HA2 0.788 4.749 3.960 0.002 0.000 0.290 106 G HA3 0.788 4.749 3.960 0.002 0.000 0.290 106 G C 0.667 175.573 174.900 0.011 0.000 1.291 106 G CA 1.030 46.138 45.100 0.013 0.000 0.834 106 G HN 1.159 nan 8.290 nan 0.000 0.564 107 T N -3.767 110.792 114.554 0.008 0.000 2.980 107 T HA 0.196 4.548 4.350 0.002 0.000 0.252 107 T C 0.850 175.552 174.700 0.003 0.000 0.962 107 T CA 0.604 62.707 62.100 0.005 0.000 0.932 107 T CB -0.009 68.861 68.868 0.003 0.000 1.188 107 T HN 0.438 nan 8.240 nan 0.000 0.500 108 T N 3.605 118.161 114.554 0.003 0.000 2.822 108 T HA 0.308 4.659 4.350 0.002 0.000 0.288 108 T C 0.133 174.832 174.700 -0.002 0.000 0.991 108 T CA -0.007 62.092 62.100 -0.002 0.000 1.176 108 T CB 0.401 69.267 68.868 -0.003 0.000 0.951 108 T HN 0.181 nan 8.240 nan 0.000 0.526 109 V N 6.565 126.473 119.914 -0.009 0.000 2.508 109 V HA 0.421 4.542 4.120 0.002 0.000 0.281 109 V C 0.513 176.593 176.094 -0.023 0.000 1.041 109 V CA -0.164 62.130 62.300 -0.010 0.000 1.016 109 V CB -0.052 31.763 31.823 -0.012 0.000 0.984 109 V HN 0.765 nan 8.190 nan 0.000 0.478 110 I N 2.331 122.891 120.570 -0.017 0.000 3.174 110 I HA 1.078 5.249 4.170 0.002 0.000 0.313 110 I C -0.466 175.631 176.117 -0.033 0.000 1.155 110 I CA -0.975 60.293 61.300 -0.053 0.000 0.977 110 I CB 2.445 40.413 38.000 -0.054 0.000 1.248 110 I HN 0.643 nan 8.210 nan 0.000 0.453 111 A N 1.651 124.404 122.820 -0.112 0.000 2.610 111 A HA 0.847 5.169 4.320 0.002 0.000 0.291 111 A C -2.041 175.432 177.584 -0.185 0.000 1.086 111 A CA -0.444 51.573 52.037 -0.033 0.000 0.677 111 A CB 1.328 20.320 19.000 -0.013 0.000 1.278 111 A HN 0.624 nan 8.150 nan 0.000 0.414 112 F N -0.014 119.926 119.950 -0.016 0.000 2.556 112 F HA 0.665 5.193 4.527 0.001 0.000 0.314 112 F C 0.314 176.123 175.800 0.014 0.000 1.106 112 F CA -0.241 57.747 58.000 -0.020 0.000 0.911 112 F CB 2.596 41.574 39.000 -0.038 0.000 1.190 112 F HN 0.770 nan 8.300 nan 0.000 0.448 113 V N -0.823 119.208 119.914 0.195 0.000 3.165 113 V HA 0.732 4.853 4.120 0.002 0.000 0.309 113 V C -1.325 174.866 176.094 0.162 0.000 1.267 113 V CA -0.898 61.498 62.300 0.159 0.000 1.067 113 V CB 2.249 34.161 31.823 0.149 0.000 1.082 113 V HN 0.727 nan 8.190 nan 0.000 0.451 114 E N 1.258 121.522 120.200 0.107 0.000 2.248 114 E HA 0.445 4.796 4.350 0.002 0.000 0.267 114 E C -1.506 175.026 176.600 -0.114 0.000 0.877 114 E CA -0.710 55.723 56.400 0.056 0.000 0.759 114 E CB 2.177 31.893 29.700 0.027 0.000 1.182 114 E HN 0.994 nan 8.360 nan 0.000 0.418 115 D N 2.170 122.459 120.400 -0.185 0.000 2.414 115 D HA 0.088 4.729 4.640 0.002 0.000 0.259 115 D C -1.737 174.248 176.300 -0.525 0.000 1.269 115 D CA -1.695 51.879 54.000 -0.710 0.000 1.028 115 D CB 0.136 40.684 40.800 -0.419 0.000 1.093 115 D HN 0.049 nan 8.370 nan 0.000 0.545 116 P HA -0.052 nan 4.420 nan 0.000 0.221 116 P C -0.120 177.106 177.300 -0.124 0.000 1.145 116 P CA 1.277 64.209 63.100 -0.282 0.000 0.795 116 P CB 0.052 31.635 31.700 -0.196 0.000 0.775 117 D N -2.270 118.085 120.400 -0.075 0.000 2.340 117 D HA 0.289 4.930 4.640 0.002 0.000 0.217 117 D C 1.309 177.493 176.300 -0.193 0.000 1.081 117 D CA 0.555 54.505 54.000 -0.083 0.000 0.842 117 D CB -0.217 40.567 40.800 -0.027 0.000 0.934 117 D HN 0.070 nan 8.370 nan 0.000 0.511 118 G N 0.092 108.812 108.800 -0.133 0.000 2.175 118 G HA2 -0.314 3.648 3.960 0.002 0.000 0.244 118 G HA3 -0.314 3.648 3.960 0.002 0.000 0.244 118 G C -0.042 174.837 174.900 -0.035 0.000 0.982 118 G CA -0.537 44.502 45.100 -0.102 0.000 0.641 118 G HN 0.370 nan 8.290 nan 0.000 0.527 119 Y N 1.424 121.777 120.300 0.088 0.000 2.497 119 Y HA 0.369 4.920 4.550 0.002 0.000 0.334 119 Y C 1.353 177.371 175.900 0.195 0.000 1.199 119 Y CA 0.213 58.427 58.100 0.190 0.000 1.425 119 Y CB 0.578 39.176 38.460 0.230 0.000 1.291 119 Y HN 0.031 nan 8.280 nan 0.000 0.562 120 K N 4.193 124.854 120.400 0.434 0.000 2.205 120 K HA 0.514 4.836 4.320 0.002 0.000 0.279 120 K C -1.010 175.799 176.600 0.350 0.000 1.027 120 K CA -0.251 56.239 56.287 0.337 0.000 0.932 120 K CB 0.912 33.595 32.500 0.306 0.000 1.032 120 K HN 0.511 nan 8.250 nan 0.000 0.466 121 I N 1.788 122.510 120.570 0.253 0.000 2.499 121 I HA 0.158 4.329 4.170 0.002 0.000 0.288 121 I C -0.441 175.613 176.117 -0.105 0.000 1.048 121 I CA -0.608 60.782 61.300 0.151 0.000 1.062 121 I CB 2.099 40.224 38.000 0.208 0.000 1.238 121 I HN 0.594 nan 8.210 nan 0.000 0.426 122 E N 6.970 126.958 120.200 -0.353 0.000 2.197 122 E HA 0.554 4.905 4.350 0.002 0.000 0.281 122 E C -1.512 174.834 176.600 -0.424 0.000 0.995 122 E CA -0.626 55.275 56.400 -0.833 0.000 0.808 122 E CB 1.250 30.259 29.700 -1.151 0.000 1.093 122 E HN 0.490 nan 8.360 nan 0.000 0.394 123 L N 6.099 127.081 121.223 -0.403 0.000 2.313 123 L HA 0.506 4.848 4.340 0.002 0.000 0.283 123 L C -0.394 176.360 176.870 -0.193 0.000 1.013 123 L CA -0.696 54.022 54.840 -0.203 0.000 0.816 123 L CB 1.234 43.219 42.059 -0.123 0.000 1.236 123 L HN 0.501 nan 8.230 nan 0.000 0.419 124 I N 2.557 123.048 120.570 -0.131 0.000 2.410 124 I HA 0.226 4.398 4.170 0.002 0.000 0.286 124 I C 0.008 176.082 176.117 -0.072 0.000 1.009 124 I CA -0.460 60.780 61.300 -0.100 0.000 1.111 124 I CB 2.097 40.047 38.000 -0.084 0.000 1.262 124 I HN 0.651 nan 8.210 nan 0.000 0.443 125 E N 6.548 126.712 120.200 -0.059 0.000 2.029 125 E HA 0.061 4.413 4.350 0.002 0.000 0.276 125 E C -0.217 176.357 176.600 -0.042 0.000 1.163 125 E CA 0.067 56.438 56.400 -0.050 0.000 0.909 125 E CB 0.709 30.385 29.700 -0.039 0.000 1.046 125 E HN 0.570 nan 8.360 nan 0.000 0.406 135 N N 0.000 118.699 118.700 -0.002 0.000 1.763 135 N HA 0.000 4.741 4.740 0.002 0.000 0.220 135 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 135 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667