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 2pam_1_B DATA FIRST_RESID 2 DATA SEQUENCE ENKVINFKKI IDSRGSLVAI EENKNIPFSI KRVYYIFDTK GEEPRGFNAN DATA SEQUENCE KKLEQVLVCL NGSCRVILDD GNIIQEITLD SPAVGLYVGP AVWHEMHDFS DATA SEQUENCE SDCVMMVLAS DYYDETDYIR QYDNFKKYIA KINL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.625 176.600 0.042 0.000 1.382 2 E CA 0.000 56.425 56.400 0.042 0.000 0.976 2 E CB 0.000 29.735 29.700 0.059 0.000 0.812 3 N N 1.592 120.310 118.700 0.030 0.000 2.509 3 N HA 0.309 5.049 4.740 0.000 0.000 0.287 3 N C -0.253 175.281 175.510 0.040 0.000 1.121 3 N CA 0.020 53.084 53.050 0.024 0.000 0.977 3 N CB 0.937 39.425 38.487 0.002 0.000 1.167 3 N HN 0.425 nan 8.380 nan 0.000 0.476 4 K N 0.777 121.207 120.400 0.050 0.000 2.438 4 K HA 0.263 4.583 4.320 0.000 0.000 0.206 4 K C -0.556 176.088 176.600 0.073 0.000 1.081 4 K CA -0.240 56.107 56.287 0.099 0.000 1.053 4 K CB 0.896 33.476 32.500 0.133 0.000 0.908 4 K HN 0.230 nan 8.250 nan 0.000 0.556 5 V N 2.644 122.565 119.914 0.012 0.000 2.637 5 V HA 0.136 4.256 4.120 0.000 0.000 0.296 5 V C 0.103 176.134 176.094 -0.105 0.000 1.046 5 V CA 0.208 62.486 62.300 -0.037 0.000 1.066 5 V CB 0.638 32.435 31.823 -0.044 0.000 0.968 5 V HN 0.151 nan 8.190 nan 0.000 0.483 6 I N 5.134 125.586 120.570 -0.196 0.000 2.465 6 I HA 0.439 4.609 4.170 0.000 0.000 0.291 6 I C -0.258 175.512 176.117 -0.578 0.000 1.014 6 I CA -0.522 60.541 61.300 -0.395 0.000 1.093 6 I CB 1.759 39.423 38.000 -0.560 0.000 1.267 6 I HN 0.542 nan 8.210 nan 0.000 0.431 7 N N 6.604 125.000 118.700 -0.507 0.000 2.476 7 N HA 0.404 5.144 4.740 0.000 0.000 0.257 7 N C -1.073 174.184 175.510 -0.422 0.000 0.970 7 N CA -0.382 52.430 53.050 -0.397 0.000 0.938 7 N CB 1.520 39.899 38.487 -0.180 0.000 1.144 7 N HN 0.306 nan 8.380 nan 0.000 0.500 8 F N 0.907 120.845 119.950 -0.020 0.000 2.399 8 F HA 0.231 4.758 4.527 0.001 0.000 0.342 8 F C 1.420 177.207 175.800 -0.022 0.000 1.106 8 F CA -0.696 57.289 58.000 -0.025 0.000 1.196 8 F CB 0.989 39.972 39.000 -0.028 0.000 1.163 8 F HN 0.143 nan 8.300 nan 0.000 0.547 9 K N 3.083 123.590 120.400 0.177 0.000 2.448 9 K HA 0.074 4.395 4.320 0.000 0.000 0.278 9 K C -0.540 176.111 176.600 0.084 0.000 1.009 9 K CA -0.308 56.032 56.287 0.088 0.000 0.995 9 K CB 0.461 32.997 32.500 0.060 0.000 0.917 9 K HN 0.723 nan 8.250 nan 0.000 0.481 10 K N 5.900 126.332 120.400 0.053 0.000 2.463 10 K HA 0.257 4.577 4.320 0.000 0.000 0.255 10 K C -0.582 176.029 176.600 0.018 0.000 0.942 10 K CA -0.810 55.501 56.287 0.038 0.000 0.814 10 K CB 0.914 33.440 32.500 0.044 0.000 1.122 10 K HN 0.348 nan 8.250 nan 0.000 0.425 11 I N 4.869 125.443 120.570 0.008 0.000 2.638 11 I HA 0.264 4.434 4.170 0.000 0.000 0.286 11 I C 0.268 176.385 176.117 -0.000 0.000 1.088 11 I CA -0.459 60.841 61.300 0.001 0.000 1.397 11 I CB 0.267 38.264 38.000 -0.005 0.000 1.414 11 I HN 0.693 nan 8.210 nan 0.000 0.566 12 I N 4.410 124.979 120.570 -0.001 0.000 2.656 12 I HA 0.357 4.527 4.170 0.000 0.000 0.292 12 I C -1.145 174.970 176.117 -0.003 0.000 1.144 12 I CA -0.544 60.755 61.300 -0.002 0.000 1.038 12 I CB 2.389 40.389 38.000 0.000 0.000 1.244 12 I HN 0.626 nan 8.210 nan 0.000 0.420 13 D N 1.733 122.131 120.400 -0.005 0.000 2.768 13 D HA 0.155 4.795 4.640 0.000 0.000 0.327 13 D C 0.610 176.907 176.300 -0.005 0.000 1.302 13 D CA -0.244 53.753 54.000 -0.005 0.000 0.897 13 D CB 0.650 41.446 40.800 -0.006 0.000 1.420 13 D HN 0.356 nan 8.370 nan 0.000 0.494 14 S N -0.722 114.975 115.700 -0.005 0.000 2.440 14 S HA -0.213 4.257 4.470 0.000 0.000 0.238 14 S C 1.498 176.094 174.600 -0.006 0.000 1.010 14 S CA 1.004 59.201 58.200 -0.005 0.000 0.972 14 S CB -0.441 62.757 63.200 -0.005 0.000 0.774 14 S HN 0.475 nan 8.310 nan 0.000 0.501 15 R N 1.001 121.496 120.500 -0.008 0.000 2.093 15 R HA 0.347 4.687 4.340 0.000 0.000 0.224 15 R C 1.480 177.774 176.300 -0.010 0.000 1.101 15 R CA 0.763 56.858 56.100 -0.009 0.000 0.979 15 R CB -0.168 30.125 30.300 -0.011 0.000 0.877 15 R HN 0.602 nan 8.270 nan 0.000 0.441 16 G N -1.053 107.741 108.800 -0.009 0.000 2.366 16 G HA2 -0.042 3.918 3.960 0.000 0.000 0.190 16 G HA3 -0.042 3.918 3.960 0.000 0.000 0.190 16 G C -1.340 173.555 174.900 -0.009 0.000 1.299 16 G CA -0.590 44.505 45.100 -0.009 0.000 1.056 16 G HN 0.149 nan 8.290 nan 0.000 0.468 17 S N -0.700 114.993 115.700 -0.011 0.000 2.600 17 S HA 0.851 5.321 4.470 0.000 0.000 0.300 17 S C -0.851 173.739 174.600 -0.017 0.000 1.087 17 S CA -0.532 57.663 58.200 -0.009 0.000 0.965 17 S CB 2.123 65.321 63.200 -0.003 0.000 1.089 17 S HN 1.215 nan 8.310 nan 0.000 0.496 18 L N 1.635 122.848 121.223 -0.016 0.000 2.445 18 L HA 0.828 5.169 4.340 0.000 0.000 0.262 18 L C -1.901 174.953 176.870 -0.026 0.000 0.974 18 L CA -0.567 54.256 54.840 -0.028 0.000 0.822 18 L CB 1.722 43.763 42.059 -0.030 0.000 1.339 18 L HN 0.555 nan 8.230 nan 0.000 0.409 19 V N 3.251 123.134 119.914 -0.051 0.000 2.709 19 V HA 0.878 4.998 4.120 0.000 0.000 0.308 19 V C -0.572 175.443 176.094 -0.132 0.000 1.062 19 V CA -0.322 61.937 62.300 -0.069 0.000 0.901 19 V CB 1.880 33.666 31.823 -0.062 0.000 1.003 19 V HN 0.856 nan 8.190 nan 0.000 0.425 20 A N 5.419 128.152 122.820 -0.145 0.000 2.353 20 A HA 0.896 5.216 4.320 0.000 0.000 0.299 20 A C -1.109 176.329 177.584 -0.243 0.000 1.089 20 A CA -0.389 51.547 52.037 -0.169 0.000 0.736 20 A CB 0.908 19.848 19.000 -0.099 0.000 1.195 20 A HN 0.723 nan 8.150 nan 0.000 0.447 21 I N 2.058 122.440 120.570 -0.313 0.000 2.354 21 I HA 0.320 4.490 4.170 0.000 0.000 0.292 21 I C -0.133 175.863 176.117 -0.201 0.000 0.989 21 I CA 0.187 61.271 61.300 -0.359 0.000 1.188 21 I CB 1.662 39.372 38.000 -0.485 0.000 1.342 21 I HN 0.627 nan 8.210 nan 0.000 0.457 22 E N 6.403 126.514 120.200 -0.148 0.000 2.185 22 E HA 0.204 4.555 4.350 0.000 0.000 0.261 22 E C -0.759 175.770 176.600 -0.118 0.000 0.879 22 E CA -0.772 55.563 56.400 -0.109 0.000 0.756 22 E CB 1.765 31.422 29.700 -0.072 0.000 1.152 22 E HN 0.621 nan 8.360 nan 0.000 0.416 23 E N 4.676 124.801 120.200 -0.124 0.000 2.604 23 E HA -0.211 4.140 4.350 0.000 0.000 0.267 23 E C 0.017 176.553 176.600 -0.107 0.000 0.970 23 E CA 0.227 56.542 56.400 -0.141 0.000 0.956 23 E CB 0.157 29.807 29.700 -0.084 0.000 0.939 23 E HN 0.522 nan 8.360 nan 0.000 0.465 24 N N 2.303 120.928 118.700 -0.125 0.000 2.672 24 N HA -0.275 4.465 4.740 0.000 0.000 0.247 24 N C 0.146 175.622 175.510 -0.056 0.000 1.137 24 N CA 1.991 55.001 53.050 -0.068 0.000 0.825 24 N CB -0.599 37.875 38.487 -0.022 0.000 1.165 24 N HN 0.630 nan 8.380 nan 0.000 0.578 25 K N 0.018 120.380 120.400 -0.065 0.000 2.267 25 K HA 0.083 4.403 4.320 0.000 0.000 0.213 25 K C 1.264 177.845 176.600 -0.031 0.000 1.060 25 K CA 1.000 57.264 56.287 -0.040 0.000 0.935 25 K CB -0.008 32.472 32.500 -0.032 0.000 1.096 25 K HN 0.204 nan 8.250 nan 0.000 0.468 26 N N 1.380 120.068 118.700 -0.020 0.000 2.214 26 N HA 0.090 4.830 4.740 0.000 0.000 0.214 26 N C -0.129 175.409 175.510 0.046 0.000 1.132 26 N CA -0.266 52.808 53.050 0.040 0.000 0.856 26 N CB -0.009 38.561 38.487 0.139 0.000 1.020 26 N HN 0.292 nan 8.380 nan 0.000 0.509 27 I N -4.150 116.376 120.570 -0.074 0.000 2.586 27 I HA 0.459 4.629 4.170 0.000 0.000 0.288 27 I C -2.421 173.551 176.117 -0.243 0.000 1.147 27 I CA -2.242 58.951 61.300 -0.179 0.000 1.047 27 I CB 2.665 40.464 38.000 -0.336 0.000 1.244 27 I HN -0.349 nan 8.210 nan 0.000 0.429 28 P HA -0.087 nan 4.420 nan 0.000 0.245 28 P C -0.437 176.973 177.300 0.183 0.000 1.203 28 P CA 1.226 64.318 63.100 -0.012 0.000 0.754 28 P CB -0.801 30.861 31.700 -0.064 0.000 0.896 29 F N -4.708 115.274 119.950 0.053 0.000 2.779 29 F HA 0.633 5.160 4.527 -0.000 0.000 0.316 29 F C -0.808 175.014 175.800 0.036 0.000 1.164 29 F CA -1.569 56.466 58.000 0.057 0.000 0.924 29 F CB 0.293 39.348 39.000 0.091 0.000 1.348 29 F HN -0.511 nan 8.300 nan 0.000 0.467 30 S N 1.438 117.308 115.700 0.282 0.000 2.499 30 S HA 0.621 5.091 4.470 0.000 0.000 0.279 30 S C -0.291 174.456 174.600 0.246 0.000 1.219 30 S CA -0.589 57.701 58.200 0.150 0.000 1.062 30 S CB 0.571 63.830 63.200 0.098 0.000 0.978 30 S HN 0.483 nan 8.310 nan 0.000 0.489 31 I N 3.349 123.984 120.570 0.110 0.000 2.371 31 I HA 0.288 4.458 4.170 0.000 0.000 0.290 31 I C 0.920 177.069 176.117 0.053 0.000 1.028 31 I CA -0.065 61.308 61.300 0.121 0.000 1.345 31 I CB 0.809 38.839 38.000 0.051 0.000 1.407 31 I HN 0.661 nan 8.210 nan 0.000 0.501 32 K N 4.817 125.232 120.400 0.025 0.000 2.502 32 K HA 0.268 4.588 4.320 0.000 0.000 0.211 32 K C 0.272 176.867 176.600 -0.008 0.000 1.259 32 K CA -0.237 55.980 56.287 -0.117 0.000 0.983 32 K CB 1.241 33.484 32.500 -0.427 0.000 1.054 32 K HN 0.544 nan 8.250 nan 0.000 0.572 33 R N 0.801 121.357 120.500 0.094 0.000 2.594 33 R HA 0.353 4.693 4.340 0.000 0.000 0.265 33 R C -2.029 174.387 176.300 0.193 0.000 1.070 33 R CA -0.475 55.738 56.100 0.188 0.000 0.909 33 R CB 1.950 32.407 30.300 0.262 0.000 1.243 33 R HN -0.162 nan 8.270 nan 0.000 0.455 34 V N 4.768 124.806 119.914 0.207 0.000 2.531 34 V HA 0.546 4.666 4.120 0.000 0.000 0.301 34 V C -1.375 174.879 176.094 0.266 0.000 1.034 34 V CA -0.629 61.785 62.300 0.189 0.000 0.865 34 V CB 1.468 33.395 31.823 0.173 0.000 0.995 34 V HN 0.751 nan 8.190 nan 0.000 0.424 35 Y N 4.687 125.086 120.300 0.164 0.000 2.562 35 Y HA 0.892 5.442 4.550 0.000 0.000 0.345 35 Y C -1.425 174.574 175.900 0.166 0.000 1.045 35 Y CA -1.856 56.258 58.100 0.024 0.000 1.028 35 Y CB 1.738 40.172 38.460 -0.043 0.000 1.297 35 Y HN 0.666 nan 8.280 nan 0.000 0.463 36 Y N 0.947 121.431 120.300 0.306 0.000 2.571 36 Y HA 0.832 5.382 4.550 0.000 0.000 0.341 36 Y C -1.811 174.319 175.900 0.383 0.000 1.076 36 Y CA -1.960 56.289 58.100 0.249 0.000 1.029 36 Y CB 1.487 40.044 38.460 0.162 0.000 1.308 36 Y HN 0.565 nan 8.280 nan 0.000 0.461 37 I N 3.692 124.526 120.570 0.441 0.000 2.474 37 I HA 0.630 4.800 4.170 0.000 0.000 0.294 37 I C -0.785 175.531 176.117 0.332 0.000 1.005 37 I CA -0.624 60.817 61.300 0.236 0.000 1.113 37 I CB 1.342 39.403 38.000 0.101 0.000 1.289 37 I HN 0.703 nan 8.210 nan 0.000 0.436 38 F N 1.117 121.093 119.950 0.043 0.000 2.869 38 F HA 0.562 5.089 4.527 0.000 0.000 0.325 38 F C -0.439 175.346 175.800 -0.024 0.000 1.184 38 F CA -1.268 56.754 58.000 0.037 0.000 0.951 38 F CB 0.709 39.773 39.000 0.108 0.000 1.421 38 F HN 0.346 nan 8.300 nan 0.000 0.501 39 D N 0.561 121.047 120.400 0.143 0.000 2.701 39 D HA -0.151 4.489 4.640 0.000 0.000 0.235 39 D C 0.061 176.296 176.300 -0.109 0.000 1.155 39 D CA 1.369 55.382 54.000 0.022 0.000 0.649 39 D CB -1.593 39.227 40.800 0.032 0.000 1.050 39 D HN 0.938 nan 8.370 nan 0.000 0.425 40 T N -1.611 112.869 114.554 -0.123 0.000 2.918 40 T HA 0.499 4.849 4.350 0.000 0.000 0.302 40 T C 0.473 175.107 174.700 -0.111 0.000 1.045 40 T CA -0.379 61.595 62.100 -0.210 0.000 1.114 40 T CB 2.301 70.951 68.868 -0.365 0.000 0.965 40 T HN 0.438 nan 8.240 nan 0.000 0.540 41 K N 0.446 120.778 120.400 -0.114 0.000 2.533 41 K HA 0.750 5.070 4.320 0.000 0.000 0.284 41 K C 0.129 176.709 176.600 -0.034 0.000 1.025 41 K CA -0.955 55.302 56.287 -0.049 0.000 0.900 41 K CB 0.965 33.442 32.500 -0.040 0.000 1.519 41 K HN 1.283 nan 8.250 nan 0.000 0.432 42 G N 0.508 109.306 108.800 -0.003 0.000 2.782 42 G HA2 -0.178 3.782 3.960 0.000 0.000 0.228 42 G HA3 -0.178 3.782 3.960 0.000 0.000 0.228 42 G C -0.443 174.483 174.900 0.044 0.000 1.372 42 G CA -0.095 45.011 45.100 0.010 0.000 0.862 42 G HN 0.665 nan 8.290 nan 0.000 0.547 43 E N 0.187 120.417 120.200 0.050 0.000 2.585 43 E HA 0.170 4.520 4.350 0.000 0.000 0.206 43 E C 0.319 176.973 176.600 0.089 0.000 1.007 43 E CA -0.168 56.279 56.400 0.079 0.000 1.028 43 E CB 1.109 30.848 29.700 0.064 0.000 1.087 43 E HN 0.555 nan 8.360 nan 0.000 0.455 44 E N 2.738 122.983 120.200 0.075 0.000 2.175 44 E HA 0.256 4.607 4.350 0.000 0.000 0.278 44 E C -2.138 174.533 176.600 0.118 0.000 0.969 44 E CA -1.920 54.519 56.400 0.065 0.000 0.796 44 E CB 1.835 31.542 29.700 0.012 0.000 1.104 44 E HN -0.034 nan 8.360 nan 0.000 0.395 45 P HA 0.367 nan 4.420 nan 0.000 0.323 45 P C -0.706 176.706 177.300 0.186 0.000 1.309 45 P CA -0.307 62.870 63.100 0.127 0.000 0.739 45 P CB 0.933 32.542 31.700 -0.151 0.000 1.454 46 R N -4.285 116.348 120.500 0.223 0.000 2.826 46 R HA 0.599 4.939 4.340 0.000 0.000 0.269 46 R C 0.099 176.478 176.300 0.132 0.000 1.031 46 R CA -0.399 55.851 56.100 0.251 0.000 0.900 46 R CB -0.130 30.279 30.300 0.182 0.000 1.318 46 R HN 0.707 nan 8.270 nan 0.000 0.447 47 G N -0.134 108.697 108.800 0.052 0.000 2.947 47 G HA2 -0.179 3.781 3.960 0.000 0.000 0.251 47 G HA3 -0.179 3.781 3.960 0.000 0.000 0.251 47 G C -0.218 174.470 174.900 -0.354 0.000 1.481 47 G CA 0.059 44.966 45.100 -0.321 0.000 1.006 47 G HN 1.117 nan 8.290 nan 0.000 0.561 48 F N 1.817 121.235 119.950 -0.886 0.000 2.905 48 F HA -0.080 4.447 4.527 0.000 0.000 0.291 48 F C 0.788 175.722 175.800 -1.442 0.000 1.002 48 F CA 1.510 58.874 58.000 -1.060 0.000 0.978 48 F CB -1.809 37.062 39.000 -0.214 0.000 1.036 48 F HN 1.291 nan 8.300 nan 0.000 0.820 49 N N -0.103 117.443 118.700 -1.923 0.000 3.227 49 N HA 0.811 5.551 4.740 0.000 0.000 0.241 49 N C -1.522 173.501 175.510 -0.810 0.000 1.480 49 N CA -0.471 51.976 53.050 -1.005 0.000 0.886 49 N CB 1.722 39.969 38.487 -0.400 0.000 1.406 49 N HN 0.367 nan 8.380 nan 0.000 0.514 50 A N 0.173 122.879 122.820 -0.191 0.000 2.498 50 A HA 0.622 4.942 4.320 0.000 0.000 0.298 50 A C -1.304 176.241 177.584 -0.065 0.000 1.075 50 A CA -0.843 51.150 52.037 -0.073 0.000 0.714 50 A CB 1.406 20.436 19.000 0.050 0.000 1.299 50 A HN 0.660 nan 8.150 nan 0.000 0.407 51 N N 0.359 119.017 118.700 -0.070 0.000 2.321 51 N HA 0.240 4.980 4.740 0.000 0.000 0.299 51 N C 0.034 175.530 175.510 -0.023 0.000 1.048 51 N CA -0.487 52.498 53.050 -0.108 0.000 0.836 51 N CB 2.137 40.498 38.487 -0.209 0.000 1.269 51 N HN 0.661 nan 8.380 nan 0.000 0.486 52 K N 1.286 121.656 120.400 -0.049 0.000 2.228 52 K HA -0.040 4.280 4.320 0.000 0.000 0.202 52 K C 0.699 177.332 176.600 0.055 0.000 1.051 52 K CA 1.118 57.405 56.287 -0.001 0.000 0.960 52 K CB 0.270 32.683 32.500 -0.144 0.000 0.743 52 K HN 0.445 nan 8.250 nan 0.000 0.458 53 K N -0.354 120.050 120.400 0.007 0.000 2.511 53 K HA 0.156 4.476 4.320 0.000 0.000 0.209 53 K C -0.045 176.526 176.600 -0.049 0.000 1.301 53 K CA -0.430 55.860 56.287 0.004 0.000 0.967 53 K CB 0.320 32.829 32.500 0.015 0.000 1.109 53 K HN -0.132 nan 8.250 nan 0.000 0.561 54 L N 2.766 123.937 121.223 -0.086 0.000 2.397 54 L HA 0.161 4.501 4.340 0.000 0.000 0.271 54 L C -0.670 176.039 176.870 -0.267 0.000 1.148 54 L CA 0.457 55.200 54.840 -0.162 0.000 0.825 54 L CB 0.561 42.529 42.059 -0.153 0.000 1.117 54 L HN 0.082 nan 8.230 nan 0.000 0.456 55 E N 4.234 124.166 120.200 -0.446 0.000 2.165 55 E HA 0.421 4.771 4.350 0.000 0.000 0.266 55 E C -1.137 174.880 176.600 -0.971 0.000 0.889 55 E CA -0.529 55.451 56.400 -0.701 0.000 0.756 55 E CB 1.589 30.786 29.700 -0.837 0.000 1.131 55 E HN 0.621 nan 8.360 nan 0.000 0.411 56 Q N 0.683 120.107 119.800 -0.627 0.000 2.587 56 Q HA 0.717 5.057 4.340 0.000 0.000 0.293 56 Q C -1.150 174.882 176.000 0.054 0.000 1.083 56 Q CA -1.100 54.545 55.803 -0.263 0.000 0.792 56 Q CB 2.743 31.324 28.738 -0.263 0.000 1.484 56 Q HN 0.202 nan 8.270 nan 0.000 0.446 57 V N 1.669 121.707 119.914 0.207 0.000 2.668 57 V HA 0.404 4.524 4.120 0.000 0.000 0.304 57 V C -1.183 174.956 176.094 0.076 0.000 1.071 57 V CA -0.663 61.769 62.300 0.220 0.000 0.894 57 V CB 1.600 33.630 31.823 0.344 0.000 1.008 57 V HN 0.506 nan 8.190 nan 0.000 0.425 58 L N 5.055 126.297 121.223 0.033 0.000 2.317 58 L HA 0.861 5.201 4.340 0.000 0.000 0.281 58 L C -0.747 176.155 176.870 0.054 0.000 1.024 58 L CA -0.923 53.917 54.840 -0.000 0.000 0.810 58 L CB 1.722 43.753 42.059 -0.047 0.000 1.240 58 L HN 0.324 nan 8.230 nan 0.000 0.427 59 V N 1.375 121.316 119.914 0.046 0.000 2.577 59 V HA 0.180 4.300 4.120 0.000 0.000 0.303 59 V C -0.413 175.716 176.094 0.058 0.000 1.042 59 V CA -0.616 61.725 62.300 0.069 0.000 0.872 59 V CB 2.054 33.922 31.823 0.074 0.000 0.998 59 V HN 0.967 nan 8.190 nan 0.000 0.423 60 C N 6.535 125.872 119.300 0.061 0.000 2.145 60 C HA 0.419 4.879 4.460 0.000 0.000 0.374 60 C C 1.680 176.703 174.990 0.056 0.000 1.035 60 C CA -0.364 58.693 59.018 0.065 0.000 1.431 60 C CB -1.755 26.016 27.740 0.052 0.000 1.789 60 C HN 0.925 nan 8.230 nan 0.000 0.483 61 L N 3.128 124.379 121.223 0.047 0.000 2.275 61 L HA 0.065 4.405 4.340 0.000 0.000 0.215 61 L C 0.913 177.798 176.870 0.024 0.000 1.119 61 L CA 0.915 55.767 54.840 0.019 0.000 0.790 61 L CB -0.528 41.518 42.059 -0.020 0.000 0.919 61 L HN 0.682 nan 8.230 nan 0.000 0.443 62 N N -1.623 117.107 118.700 0.050 0.000 2.504 62 N HA 0.488 5.229 4.740 0.000 0.000 0.268 62 N C -0.027 175.526 175.510 0.071 0.000 1.184 62 N CA 0.541 53.620 53.050 0.050 0.000 0.875 62 N CB 1.567 40.080 38.487 0.044 0.000 1.630 62 N HN 0.104 nan 8.380 nan 0.000 0.486 63 G N 1.001 109.837 108.800 0.060 0.000 2.566 63 G HA2 -0.062 3.898 3.960 0.000 0.000 0.280 63 G HA3 -0.062 3.898 3.960 0.000 0.000 0.280 63 G C -0.560 174.377 174.900 0.063 0.000 1.225 63 G CA 0.428 45.569 45.100 0.067 0.000 0.966 63 G HN 1.759 nan 8.290 nan 0.000 0.560 64 S N -2.385 113.357 115.700 0.070 0.000 2.625 64 S HA 0.677 5.147 4.470 0.000 0.000 0.271 64 S C -0.719 173.892 174.600 0.019 0.000 1.161 64 S CA 0.268 58.493 58.200 0.041 0.000 0.820 64 S CB 1.695 64.910 63.200 0.024 0.000 1.137 64 S HN 2.490 nan 8.310 nan 0.000 0.470 65 C N 1.124 120.396 119.300 -0.047 0.000 3.171 65 C HA 0.765 5.225 4.460 0.000 0.000 0.336 65 C C -1.142 173.768 174.990 -0.133 0.000 1.198 65 C CA -0.393 58.520 59.018 -0.174 0.000 1.319 65 C CB 1.449 29.024 27.740 -0.276 0.000 1.682 65 C HN 1.201 nan 8.230 nan 0.000 0.497 66 R N 3.901 124.318 120.500 -0.139 0.000 2.265 66 R HA 0.742 5.082 4.340 0.000 0.000 0.328 66 R C -1.328 174.941 176.300 -0.051 0.000 0.969 66 R CA -0.256 55.801 56.100 -0.072 0.000 0.832 66 R CB 1.082 31.354 30.300 -0.047 0.000 1.139 66 R HN 0.677 nan 8.270 nan 0.000 0.457 67 V N 6.428 126.316 119.914 -0.045 0.000 2.547 67 V HA 0.474 4.594 4.120 0.000 0.000 0.299 67 V C 0.197 176.285 176.094 -0.009 0.000 1.040 67 V CA -0.742 61.542 62.300 -0.028 0.000 0.913 67 V CB 1.824 33.622 31.823 -0.042 0.000 0.992 67 V HN 0.699 nan 8.190 nan 0.000 0.449 68 I N 5.240 125.809 120.570 -0.002 0.000 2.436 68 I HA 0.494 4.664 4.170 0.000 0.000 0.289 68 I C -1.005 175.118 176.117 0.010 0.000 1.010 68 I CA -0.417 60.884 61.300 0.001 0.000 1.098 68 I CB 1.805 39.806 38.000 0.002 0.000 1.266 68 I HN 0.353 nan 8.210 nan 0.000 0.434 69 L N 5.546 126.795 121.223 0.044 0.000 2.376 69 L HA 0.494 4.834 4.340 0.000 0.000 0.275 69 L C -0.904 176.043 176.870 0.129 0.000 0.987 69 L CA -0.512 54.371 54.840 0.071 0.000 0.828 69 L CB 1.974 44.059 42.059 0.044 0.000 1.249 69 L HN 0.479 nan 8.230 nan 0.000 0.409 70 D N 2.270 122.789 120.400 0.198 0.000 2.425 70 D HA 0.146 4.787 4.640 0.000 0.000 0.240 70 D C 0.052 176.560 176.300 0.347 0.000 1.080 70 D CA -0.354 53.814 54.000 0.281 0.000 0.836 70 D CB 1.824 42.853 40.800 0.381 0.000 1.125 70 D HN 0.609 nan 8.370 nan 0.000 0.525 71 D N 2.397 122.985 120.400 0.315 0.000 2.349 71 D HA 0.159 4.799 4.640 0.000 0.000 0.214 71 D C 1.393 177.908 176.300 0.359 0.000 1.063 71 D CA 0.397 54.592 54.000 0.324 0.000 0.847 71 D CB 0.102 41.020 40.800 0.197 0.000 0.933 71 D HN 0.627 nan 8.370 nan 0.000 0.513 72 G N 0.761 109.789 108.800 0.379 0.000 2.175 72 G HA2 -0.353 3.607 3.960 0.000 0.000 0.244 72 G HA3 -0.353 3.607 3.960 0.000 0.000 0.244 72 G C 0.902 175.837 174.900 0.059 0.000 0.982 72 G CA 0.464 45.643 45.100 0.132 0.000 0.641 72 G HN 0.557 nan 8.290 nan 0.000 0.527 73 N N -0.130 118.631 118.700 0.102 0.000 2.486 73 N HA 0.282 5.022 4.740 0.000 0.000 0.242 73 N C 0.465 176.021 175.510 0.077 0.000 1.083 73 N CA 1.123 54.212 53.050 0.065 0.000 0.844 73 N CB 0.588 39.108 38.487 0.054 0.000 1.527 73 N HN 0.538 nan 8.380 nan 0.000 0.462 74 I N 1.037 121.670 120.570 0.104 0.000 2.752 74 I HA 0.381 4.551 4.170 0.000 0.000 0.295 74 I C -1.060 175.127 176.117 0.116 0.000 1.219 74 I CA -0.874 60.482 61.300 0.094 0.000 1.030 74 I CB 2.614 40.657 38.000 0.071 0.000 1.259 74 I HN -0.151 nan 8.210 nan 0.000 0.423 75 I N 4.032 124.661 120.570 0.099 0.000 2.359 75 I HA 0.346 4.516 4.170 0.000 0.000 0.294 75 I C -0.468 175.686 176.117 0.063 0.000 0.987 75 I CA -0.231 61.127 61.300 0.096 0.000 1.225 75 I CB 1.477 39.528 38.000 0.085 0.000 1.366 75 I HN 0.502 nan 8.210 nan 0.000 0.466 76 Q N 5.484 125.318 119.800 0.058 0.000 2.292 76 Q HA 0.359 4.699 4.340 0.000 0.000 0.270 76 Q C -1.050 174.962 176.000 0.019 0.000 1.024 76 Q CA -0.721 55.103 55.803 0.035 0.000 0.768 76 Q CB 2.838 31.599 28.738 0.038 0.000 1.250 76 Q HN 0.534 nan 8.270 nan 0.000 0.447 77 E N 3.386 123.588 120.200 0.003 0.000 2.175 77 E HA 0.526 4.876 4.350 0.000 0.000 0.278 77 E C -1.283 175.309 176.600 -0.013 0.000 0.969 77 E CA -0.522 55.870 56.400 -0.014 0.000 0.796 77 E CB 0.772 30.453 29.700 -0.032 0.000 1.104 77 E HN 0.477 nan 8.360 nan 0.000 0.395 78 I N 3.374 123.934 120.570 -0.017 0.000 2.534 78 I HA 0.177 4.347 4.170 0.000 0.000 0.288 78 I C -0.578 175.525 176.117 -0.024 0.000 1.077 78 I CA -0.478 60.812 61.300 -0.016 0.000 1.051 78 I CB 2.505 40.499 38.000 -0.010 0.000 1.234 78 I HN 0.436 nan 8.210 nan 0.000 0.425 79 T N 7.037 121.578 114.554 -0.022 0.000 2.728 79 T HA 0.538 4.888 4.350 0.000 0.000 0.296 79 T C -0.134 174.556 174.700 -0.016 0.000 0.940 79 T CA -0.283 61.803 62.100 -0.024 0.000 1.013 79 T CB 0.085 68.942 68.868 -0.018 0.000 0.912 79 T HN 0.248 nan 8.240 nan 0.000 0.484 80 L N 4.959 126.170 121.223 -0.020 0.000 2.257 80 L HA 0.446 4.786 4.340 0.000 0.000 0.290 80 L C 0.275 177.148 176.870 0.006 0.000 1.044 80 L CA -0.616 54.221 54.840 -0.004 0.000 0.810 80 L CB 0.640 42.699 42.059 -0.000 0.000 1.193 80 L HN 0.650 nan 8.230 nan 0.000 0.425 81 D N 0.396 120.803 120.400 0.013 0.000 2.837 81 D HA 0.135 4.776 4.640 0.000 0.000 0.340 81 D C -0.188 176.126 176.300 0.024 0.000 1.451 81 D CA -0.264 53.748 54.000 0.020 0.000 0.798 81 D CB 0.860 41.670 40.800 0.016 0.000 1.169 81 D HN 0.244 nan 8.370 nan 0.000 0.449 82 S N 0.460 116.177 115.700 0.029 0.000 2.626 82 S HA 0.452 4.922 4.470 0.000 0.000 0.275 82 S C -2.413 172.217 174.600 0.050 0.000 1.175 82 S CA -0.951 57.270 58.200 0.034 0.000 0.982 82 S CB 1.949 65.165 63.200 0.028 0.000 1.093 82 S HN -0.196 nan 8.310 nan 0.000 0.472 83 P HA 0.072 nan 4.420 nan 0.000 0.226 83 P C 0.793 178.157 177.300 0.106 0.000 1.146 83 P CA 0.910 64.043 63.100 0.055 0.000 0.773 83 P CB -0.009 31.704 31.700 0.022 0.000 0.772 84 A N -1.005 121.886 122.820 0.118 0.000 2.379 84 A HA 0.284 4.604 4.320 0.000 0.000 0.236 84 A C 0.446 178.158 177.584 0.214 0.000 1.272 84 A CA 0.083 52.242 52.037 0.204 0.000 0.886 84 A CB -0.146 18.934 19.000 0.133 0.000 0.962 84 A HN 0.026 nan 8.150 nan 0.000 0.504 85 V N -0.176 119.833 119.914 0.159 0.000 2.540 85 V HA 0.707 4.827 4.120 0.000 0.000 0.302 85 V C 0.383 176.554 176.094 0.128 0.000 1.035 85 V CA -0.214 62.114 62.300 0.046 0.000 0.873 85 V CB 1.633 33.462 31.823 0.010 0.000 0.992 85 V HN 0.384 nan 8.190 nan 0.000 0.428 86 G N 3.616 112.439 108.800 0.038 0.000 2.542 86 G HA2 0.740 4.700 3.960 0.000 0.000 0.311 86 G HA3 0.740 4.700 3.960 0.000 0.000 0.311 86 G C -1.486 173.441 174.900 0.046 0.000 1.298 86 G CA -0.651 44.552 45.100 0.172 0.000 0.973 86 G HN 0.585 nan 8.290 nan 0.000 0.487 87 L N 1.356 122.627 121.223 0.080 0.000 2.322 87 L HA 0.385 4.725 4.340 0.000 0.000 0.281 87 L C -1.011 175.933 176.870 0.124 0.000 1.014 87 L CA -1.117 53.763 54.840 0.066 0.000 0.815 87 L CB 1.995 44.064 42.059 0.018 0.000 1.247 87 L HN 0.630 nan 8.230 nan 0.000 0.421 88 Y N 4.019 124.329 120.300 0.017 0.000 2.341 88 Y HA 0.451 5.001 4.550 -0.000 0.000 0.340 88 Y C -0.588 175.317 175.900 0.009 0.000 0.997 88 Y CA -0.598 57.531 58.100 0.048 0.000 1.149 88 Y CB 1.163 39.667 38.460 0.073 0.000 1.171 88 Y HN 0.201 nan 8.280 nan 0.000 0.494 89 V N 7.821 127.397 119.914 -0.563 0.000 2.275 89 V HA 0.452 4.573 4.120 0.000 0.000 0.272 89 V C 0.706 176.286 176.094 -0.856 0.000 1.028 89 V CA -0.339 61.626 62.300 -0.558 0.000 0.810 89 V CB 0.434 31.963 31.823 -0.490 0.000 1.043 89 V HN 1.018 nan 8.190 nan 0.000 0.453 90 G N 5.781 114.106 108.800 -0.792 0.000 2.588 90 G HA2 0.557 4.517 3.960 0.000 0.000 0.281 90 G HA3 0.557 4.517 3.960 0.000 0.000 0.281 90 G C -2.717 172.064 174.900 -0.198 0.000 1.236 90 G CA -1.399 43.386 45.100 -0.524 0.000 0.969 90 G HN 0.504 nan 8.290 nan 0.000 0.504 91 P HA 0.288 nan 4.420 nan 0.000 0.269 91 P C 0.238 177.615 177.300 0.128 0.000 1.209 91 P CA 1.095 64.205 63.100 0.017 0.000 0.776 91 P CB 1.148 32.882 31.700 0.056 0.000 0.876 92 A N 0.753 123.699 122.820 0.210 0.000 2.791 92 A HA -0.087 4.233 4.320 0.000 0.000 0.292 92 A C -0.057 177.776 177.584 0.415 0.000 1.487 92 A CA 0.745 53.027 52.037 0.407 0.000 0.760 92 A CB -2.343 16.920 19.000 0.438 0.000 1.031 92 A HN 0.294 nan 8.150 nan 0.000 0.503 93 V N 0.819 120.864 119.914 0.218 0.000 2.531 93 V HA 0.541 4.661 4.120 0.000 0.000 0.301 93 V C 0.321 176.410 176.094 -0.008 0.000 1.034 93 V CA -0.741 61.641 62.300 0.138 0.000 0.865 93 V CB 1.880 33.726 31.823 0.040 0.000 0.995 93 V HN 0.692 nan 8.190 nan 0.000 0.424 94 W N 6.915 127.951 121.300 -0.440 0.000 2.316 94 W HA 0.532 5.192 4.660 0.000 0.000 0.321 94 W C -0.778 175.615 176.519 -0.210 0.000 1.203 94 W CA 0.089 57.101 57.345 -0.555 0.000 1.214 94 W CB 1.124 29.950 29.460 -1.056 0.000 1.169 94 W HN 0.887 nan 8.180 nan 0.000 0.561 95 H N 1.804 120.409 119.070 -0.775 0.000 3.016 95 H HA 0.576 5.132 4.556 -0.000 0.000 0.362 95 H C -1.703 173.156 175.328 -0.782 0.000 1.233 95 H CA -0.889 54.822 56.048 -0.561 0.000 1.124 95 H CB 1.883 31.433 29.762 -0.354 0.000 1.850 95 H HN 0.494 nan 8.280 nan 0.000 0.549 96 E N 2.336 122.230 120.200 -0.511 0.000 2.352 96 E HA 0.401 4.751 4.350 0.000 0.000 0.280 96 E C -0.940 175.476 176.600 -0.306 0.000 0.930 96 E CA -0.812 55.181 56.400 -0.679 0.000 0.765 96 E CB 3.162 32.236 29.700 -1.045 0.000 1.219 96 E HN 0.463 nan 8.360 nan 0.000 0.434 97 M N 2.776 122.183 119.600 -0.323 0.000 2.294 97 M HA 0.495 4.975 4.480 0.000 0.000 0.335 97 M C -0.604 175.439 176.300 -0.428 0.000 1.079 97 M CA -0.514 54.607 55.300 -0.298 0.000 0.982 97 M CB 1.415 33.876 32.600 -0.233 0.000 1.651 97 M HN 0.459 nan 8.290 nan 0.000 0.437 98 H N 0.518 119.396 119.070 -0.320 0.000 2.941 98 H HA 0.240 4.796 4.556 0.000 0.000 0.344 98 H C -0.804 174.360 175.328 -0.273 0.000 1.235 98 H CA -0.465 55.481 56.048 -0.169 0.000 1.149 98 H CB 1.607 31.333 29.762 -0.060 0.000 1.885 98 H HN 0.685 nan 8.280 nan 0.000 0.558 99 D N 0.559 121.015 120.400 0.094 0.000 2.686 99 D HA -0.201 4.439 4.640 0.000 0.000 0.235 99 D C -0.599 175.726 176.300 0.041 0.000 1.160 99 D CA 0.841 54.880 54.000 0.066 0.000 0.645 99 D CB -1.817 39.001 40.800 0.031 0.000 1.039 99 D HN 0.242 nan 8.370 nan 0.000 0.423 100 F N 1.003 120.999 119.950 0.076 0.000 2.541 100 F HA 0.086 4.613 4.527 0.001 0.000 0.378 100 F C 1.819 177.651 175.800 0.054 0.000 1.068 100 F CA -0.208 57.829 58.000 0.062 0.000 1.199 100 F CB 0.480 39.513 39.000 0.054 0.000 1.091 100 F HN -0.083 nan 8.300 nan 0.000 0.555 101 S N 1.450 117.283 115.700 0.220 0.000 2.596 101 S HA 0.058 4.528 4.470 0.000 0.000 0.260 101 S C 1.349 176.042 174.600 0.156 0.000 1.336 101 S CA -0.264 58.026 58.200 0.149 0.000 0.993 101 S CB 1.064 64.327 63.200 0.105 0.000 0.923 101 S HN 0.726 nan 8.310 nan 0.000 0.567 102 S N 0.828 116.591 115.700 0.106 0.000 2.355 102 S HA -0.172 4.298 4.470 0.000 0.000 0.222 102 S C 1.049 175.702 174.600 0.088 0.000 1.031 102 S CA 1.086 59.337 58.200 0.085 0.000 0.993 102 S CB -1.146 62.090 63.200 0.060 0.000 0.859 102 S HN 0.919 nan 8.310 nan 0.000 0.453 103 D N 0.865 121.316 120.400 0.086 0.000 2.338 103 D HA 0.091 4.731 4.640 0.000 0.000 0.239 103 D C 0.498 176.865 176.300 0.110 0.000 1.095 103 D CA -0.382 53.669 54.000 0.085 0.000 0.888 103 D CB -1.428 39.411 40.800 0.065 0.000 0.899 103 D HN 0.435 nan 8.370 nan 0.000 0.525 104 C N 0.931 120.318 119.300 0.146 0.000 2.648 104 C HA 0.347 4.808 4.460 0.000 0.000 0.419 104 C C 0.110 175.225 174.990 0.210 0.000 1.352 104 C CA -0.409 58.726 59.018 0.196 0.000 1.816 104 C CB -0.571 27.353 27.740 0.306 0.000 2.598 104 C HN 0.198 nan 8.230 nan 0.000 0.598 105 V N 8.632 128.661 119.914 0.191 0.000 2.407 105 V HA 0.437 4.557 4.120 0.000 0.000 0.291 105 V C -0.030 176.191 176.094 0.211 0.000 1.018 105 V CA -0.298 62.124 62.300 0.204 0.000 0.842 105 V CB 1.283 33.175 31.823 0.115 0.000 0.996 105 V HN 0.961 nan 8.190 nan 0.000 0.426 106 M N 6.686 126.453 119.600 0.278 0.000 2.364 106 M HA 0.737 5.217 4.480 0.000 0.000 0.334 106 M C -0.852 175.572 176.300 0.207 0.000 1.107 106 M CA -0.241 55.204 55.300 0.243 0.000 0.988 106 M CB 1.640 34.437 32.600 0.330 0.000 1.673 106 M HN 0.767 nan 8.290 nan 0.000 0.441 107 M N 5.611 125.274 119.600 0.106 0.000 2.465 107 M HA 0.782 5.262 4.480 0.000 0.000 0.316 107 M C -2.080 174.172 176.300 -0.080 0.000 1.121 107 M CA -0.696 54.634 55.300 0.049 0.000 0.934 107 M CB 1.826 34.455 32.600 0.048 0.000 1.692 107 M HN 0.552 nan 8.290 nan 0.000 0.444 108 V N 5.076 124.826 119.914 -0.274 0.000 2.588 108 V HA 0.530 4.650 4.120 0.000 0.000 0.304 108 V C -0.960 174.981 176.094 -0.255 0.000 1.042 108 V CA -0.703 61.368 62.300 -0.382 0.000 0.877 108 V CB 1.761 33.096 31.823 -0.814 0.000 0.996 108 V HN 0.829 nan 8.190 nan 0.000 0.425 109 L N 4.133 125.330 121.223 -0.043 0.000 2.305 109 L HA 0.864 5.204 4.340 0.000 0.000 0.284 109 L C 0.299 177.314 176.870 0.242 0.000 1.013 109 L CA -0.137 54.767 54.840 0.108 0.000 0.819 109 L CB 1.614 43.751 42.059 0.130 0.000 1.227 109 L HN 0.808 nan 8.230 nan 0.000 0.417 110 A N 1.243 124.194 122.820 0.218 0.000 2.350 110 A HA 0.603 4.923 4.320 0.000 0.000 0.324 110 A C 0.725 178.403 177.584 0.156 0.000 1.118 110 A CA -0.177 51.940 52.037 0.133 0.000 0.783 110 A CB 1.333 20.418 19.000 0.142 0.000 1.236 110 A HN 0.759 nan 8.150 nan 0.000 0.457 111 S N 0.418 116.038 115.700 -0.134 0.000 2.561 111 S HA 0.091 4.561 4.470 0.000 0.000 0.225 111 S C 0.218 174.778 174.600 -0.065 0.000 0.977 111 S CA 0.863 59.051 58.200 -0.021 0.000 0.926 111 S CB -0.102 62.919 63.200 -0.298 0.000 0.769 111 S HN 0.726 nan 8.310 nan 0.000 0.533 112 D N -0.913 119.439 120.400 -0.081 0.000 2.609 112 D HA 0.342 4.982 4.640 0.000 0.000 0.239 112 D C -1.161 175.129 176.300 -0.017 0.000 1.229 112 D CA -0.834 53.093 54.000 -0.122 0.000 0.808 112 D CB 1.187 41.953 40.800 -0.057 0.000 1.448 112 D HN 0.142 nan 8.370 nan 0.000 0.433 113 Y N 0.493 120.857 120.300 0.108 0.000 2.607 113 Y HA -0.074 4.476 4.550 0.000 0.000 0.348 113 Y C 0.597 176.596 175.900 0.165 0.000 1.261 113 Y CA -0.148 58.032 58.100 0.132 0.000 1.480 113 Y CB 0.317 38.834 38.460 0.096 0.000 1.358 113 Y HN 0.284 nan 8.280 nan 0.000 0.630 114 Y N 3.295 123.745 120.300 0.251 0.000 2.650 114 Y HA 0.047 4.597 4.550 0.000 0.000 0.342 114 Y C -0.490 175.460 175.900 0.083 0.000 1.110 114 Y CA -0.529 57.662 58.100 0.151 0.000 1.438 114 Y CB -0.052 38.439 38.460 0.051 0.000 1.181 114 Y HN 0.457 nan 8.280 nan 0.000 0.526 115 D N 5.572 125.763 120.400 -0.348 0.000 2.420 115 D HA 0.134 4.774 4.640 0.000 0.000 0.255 115 D C 0.568 176.470 176.300 -0.663 0.000 1.185 115 D CA -0.338 53.425 54.000 -0.395 0.000 0.904 115 D CB 0.763 41.508 40.800 -0.092 0.000 1.102 115 D HN 0.789 nan 8.370 nan 0.000 0.534 116 E N 1.015 120.604 120.200 -1.018 0.000 2.233 116 E HA -0.210 4.140 4.350 0.000 0.000 0.199 116 E C 1.385 177.652 176.600 -0.555 0.000 1.004 116 E CA 1.702 57.465 56.400 -1.062 0.000 0.819 116 E CB 0.267 29.571 29.700 -0.660 0.000 0.738 116 E HN 0.668 nan 8.360 nan 0.000 0.478 117 T N -1.836 112.545 114.554 -0.288 0.000 3.072 117 T HA -0.119 4.231 4.350 0.000 0.000 0.266 117 T C 1.332 176.027 174.700 -0.009 0.000 1.127 117 T CA 1.270 63.302 62.100 -0.113 0.000 1.107 117 T CB 0.070 68.888 68.868 -0.084 0.000 0.910 117 T HN -0.024 nan 8.240 nan 0.000 0.513 118 D N -0.089 120.366 120.400 0.092 0.000 2.348 118 D HA 0.035 4.675 4.640 0.000 0.000 0.211 118 D C -0.612 175.815 176.300 0.210 0.000 0.998 118 D CA -0.149 53.942 54.000 0.152 0.000 0.873 118 D CB -0.123 40.770 40.800 0.156 0.000 0.925 118 D HN 0.410 nan 8.370 nan 0.000 0.524 119 Y N 1.081 121.329 120.300 -0.087 0.000 2.365 119 Y HA 0.293 4.843 4.550 0.000 0.000 0.340 119 Y C 0.587 176.475 175.900 -0.021 0.000 1.016 119 Y CA -1.280 56.787 58.100 -0.055 0.000 1.196 119 Y CB 0.283 38.706 38.460 -0.061 0.000 1.167 119 Y HN -0.097 nan 8.280 nan 0.000 0.509 120 I N 5.378 126.031 120.570 0.140 0.000 2.297 120 I HA 0.326 4.497 4.170 0.000 0.000 0.291 120 I C 0.591 176.875 176.117 0.279 0.000 1.033 120 I CA -0.382 61.024 61.300 0.176 0.000 1.253 120 I CB 0.950 39.069 38.000 0.199 0.000 1.396 120 I HN 0.599 nan 8.210 nan 0.000 0.476 121 R N 4.508 125.173 120.500 0.275 0.000 2.613 121 R HA 0.229 4.569 4.340 0.000 0.000 0.361 121 R C -0.642 175.910 176.300 0.420 0.000 1.072 121 R CA -0.324 55.977 56.100 0.335 0.000 1.089 121 R CB 0.416 30.837 30.300 0.201 0.000 1.343 121 R HN 0.581 nan 8.270 nan 0.000 0.571 122 Q N -0.113 119.928 119.800 0.401 0.000 2.347 122 Q HA 0.131 4.471 4.340 0.000 0.000 0.265 122 Q C -0.252 175.869 176.000 0.201 0.000 1.024 122 Q CA -0.464 55.501 55.803 0.270 0.000 0.731 122 Q CB 1.129 29.960 28.738 0.155 0.000 1.245 122 Q HN 0.076 nan 8.270 nan 0.000 0.472 123 Y N 2.733 122.946 120.300 -0.146 0.000 2.151 123 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 123 Y C 0.898 176.708 175.900 -0.149 0.000 1.166 123 Y CA 2.339 60.098 58.100 -0.568 0.000 1.163 123 Y CB 0.252 38.312 38.460 -0.666 0.000 0.974 123 Y HN 0.672 nan 8.280 nan 0.000 0.511 124 D N -0.278 120.012 120.400 -0.183 0.000 2.104 124 D HA -0.192 4.448 4.640 0.000 0.000 0.194 124 D C 1.886 178.080 176.300 -0.176 0.000 0.994 124 D CA 1.545 55.420 54.000 -0.209 0.000 0.830 124 D CB -0.408 40.358 40.800 -0.056 0.000 0.959 124 D HN 0.362 nan 8.370 nan 0.000 0.452 125 N N -0.198 118.474 118.700 -0.048 0.000 2.188 125 N HA -0.131 4.609 4.740 0.000 0.000 0.184 125 N C 1.646 177.176 175.510 0.034 0.000 1.018 125 N CA 0.346 53.403 53.050 0.012 0.000 0.858 125 N CB -0.472 38.059 38.487 0.074 0.000 0.989 125 N HN 0.229 nan 8.380 nan 0.000 0.426 126 F N 2.435 122.336 119.950 -0.082 0.000 2.095 126 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 126 F C 1.921 177.660 175.800 -0.100 0.000 1.104 126 F CA 1.388 59.378 58.000 -0.016 0.000 1.232 126 F CB -0.165 38.850 39.000 0.024 0.000 0.987 126 F HN -0.192 nan 8.300 nan 0.000 0.475 127 K N 1.197 121.127 120.400 -0.782 0.000 2.063 127 K HA -0.172 4.148 4.320 0.000 0.000 0.208 127 K C 2.021 178.336 176.600 -0.475 0.000 1.048 127 K CA 1.773 57.562 56.287 -0.830 0.000 0.928 127 K CB -0.534 31.555 32.500 -0.684 0.000 0.713 127 K HN 0.429 nan 8.250 nan 0.000 0.442 128 K N -0.423 119.813 120.400 -0.273 0.000 2.001 128 K HA -0.166 4.154 4.320 0.000 0.000 0.208 128 K C 2.212 178.754 176.600 -0.098 0.000 1.048 128 K CA 1.252 57.450 56.287 -0.149 0.000 0.932 128 K CB -0.494 31.963 32.500 -0.070 0.000 0.715 128 K HN 0.072 nan 8.250 nan 0.000 0.437 129 Y N 2.494 122.699 120.300 -0.158 0.000 2.096 129 Y HA -0.312 4.238 4.550 0.000 0.000 0.278 129 Y C 1.944 177.772 175.900 -0.120 0.000 1.192 129 Y CA 1.416 59.462 58.100 -0.091 0.000 1.143 129 Y CB -0.275 38.180 38.460 -0.009 0.000 0.963 129 Y HN -0.030 nan 8.280 nan 0.000 0.505 130 I N 0.213 120.588 120.570 -0.324 0.000 2.127 130 I HA -0.357 3.813 4.170 0.000 0.000 0.241 130 I C 2.714 178.655 176.117 -0.293 0.000 1.075 130 I CA 1.568 62.646 61.300 -0.369 0.000 1.334 130 I CB -1.871 35.872 38.000 -0.428 0.000 1.040 130 I HN 0.410 nan 8.210 nan 0.000 0.405 131 A N 1.627 124.299 122.820 -0.247 0.000 1.859 131 A HA -0.312 4.008 4.320 0.000 0.000 0.217 131 A C 2.426 179.912 177.584 -0.164 0.000 1.198 131 A CA 2.648 54.579 52.037 -0.176 0.000 0.629 131 A CB -0.878 18.033 19.000 -0.149 0.000 0.830 131 A HN 0.530 nan 8.150 nan 0.000 0.446 132 K N -0.503 119.796 120.400 -0.169 0.000 2.052 132 K HA -0.233 4.087 4.320 0.000 0.000 0.215 132 K C 1.788 178.276 176.600 -0.187 0.000 1.053 132 K CA 2.225 58.423 56.287 -0.149 0.000 0.934 132 K CB -0.574 31.849 32.500 -0.128 0.000 0.717 132 K HN 0.305 nan 8.250 nan 0.000 0.450 133 I N 2.353 122.743 120.570 -0.301 0.000 2.236 133 I HA -0.294 3.876 4.170 0.000 0.000 0.249 133 I C 1.290 177.310 176.117 -0.162 0.000 1.102 133 I CA 1.412 62.544 61.300 -0.280 0.000 1.365 133 I CB -0.370 37.407 38.000 -0.372 0.000 1.051 133 I HN 0.327 nan 8.210 nan 0.000 0.420 134 N N 0.532 119.144 118.700 -0.146 0.000 2.680 134 N HA 0.040 4.780 4.740 0.000 0.000 0.197 134 N C -0.209 175.256 175.510 -0.076 0.000 1.288 134 N CA 0.691 53.682 53.050 -0.098 0.000 0.924 134 N CB -0.195 38.235 38.487 -0.095 0.000 1.025 134 N HN 0.309 nan 8.380 nan 0.000 0.447 135 L N 0.000 121.176 121.223 -0.079 0.000 2.949 135 L HA 0.000 4.340 4.340 0.000 0.000 0.249 135 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 135 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502