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 1i4g_1_A DATA FIRST_RESID 10 DATA SEQUENCE KDLRKKSELQ GTALGNLKQI YYYNEKAKTE NKESHDQFLQ HTILFKGFFT DATA SEQUENCE DHSWYNDLLV DFDSKDIVDK YKGKKVDLYG AYYGYQcAGG TPNKTAcMYG DATA SEQUENCE GVTLHDNNRL TEEKKVPINL WLDGKQNTVP LETVKTNKKN VTVQELDLQA DATA SEQUENCE RRYLQEKYNL YNSDVFDGKV QRGLIVFATS TEPSVNYDLF GAQGQYSNTL DATA SEQUENCE LRIYRDNKTI NSENMHIDIY LYTS 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.537 176.600 -0.105 0.000 0.988 10 K CA 0.000 56.174 56.287 -0.188 0.000 0.838 10 K CB 0.000 32.317 32.500 -0.305 0.000 1.064 11 D N 1.775 122.114 120.400 -0.101 0.000 2.689 11 D HA -0.167 4.473 4.640 0.000 0.000 0.237 11 D C -0.622 175.664 176.300 -0.024 0.000 1.148 11 D CA 1.099 55.062 54.000 -0.062 0.000 0.656 11 D CB -1.537 39.226 40.800 -0.062 0.000 1.050 11 D HN 0.277 nan 8.370 nan 0.000 0.426 12 L N -0.880 120.336 121.223 -0.012 0.000 2.375 12 L HA 0.545 4.886 4.340 0.000 0.000 0.268 12 L C 1.123 178.022 176.870 0.049 0.000 1.058 12 L CA -1.176 53.691 54.840 0.044 0.000 0.803 12 L CB 0.789 42.901 42.059 0.088 0.000 1.212 12 L HN -0.014 nan 8.230 nan 0.000 0.451 13 R N 1.486 122.039 120.500 0.088 0.000 2.590 13 R HA 0.132 4.472 4.340 0.000 0.000 0.274 13 R C -0.595 175.742 176.300 0.063 0.000 1.061 13 R CA 0.175 56.321 56.100 0.077 0.000 1.081 13 R CB 0.455 30.824 30.300 0.114 0.000 0.984 13 R HN 0.434 nan 8.270 nan 0.000 0.448 14 K N 2.595 122.978 120.400 -0.027 0.000 2.143 14 K HA 0.063 4.384 4.320 0.000 0.000 0.272 14 K C 0.737 177.170 176.600 -0.278 0.000 1.001 14 K CA -0.342 55.862 56.287 -0.138 0.000 0.915 14 K CB 1.301 33.736 32.500 -0.108 0.000 1.047 14 K HN 0.627 nan 8.250 nan 0.000 0.458 15 K N 0.508 120.513 120.400 -0.658 0.000 2.280 15 K HA -0.137 4.183 4.320 0.000 0.000 0.202 15 K C 1.275 177.722 176.600 -0.255 0.000 1.047 15 K CA 1.961 57.828 56.287 -0.699 0.000 0.942 15 K CB 0.024 31.821 32.500 -1.172 0.000 0.739 15 K HN 0.453 nan 8.250 nan 0.000 0.457 16 S N 0.769 116.355 115.700 -0.190 0.000 2.474 16 S HA -0.081 4.389 4.470 0.000 0.000 0.235 16 S C 1.408 175.969 174.600 -0.064 0.000 0.997 16 S CA 0.790 58.931 58.200 -0.098 0.000 0.949 16 S CB -0.141 63.011 63.200 -0.081 0.000 0.766 16 S HN 0.496 nan 8.310 nan 0.000 0.517 17 E N 0.624 120.785 120.200 -0.066 0.000 2.435 17 E HA 0.201 4.551 4.350 0.000 0.000 0.195 17 E C -0.026 176.563 176.600 -0.019 0.000 1.029 17 E CA -0.021 56.358 56.400 -0.034 0.000 0.865 17 E CB -0.031 29.654 29.700 -0.025 0.000 0.833 17 E HN 0.523 nan 8.360 nan 0.000 0.510 18 L N 2.781 123.995 121.223 -0.015 0.000 2.331 18 L HA 0.092 4.432 4.340 0.000 0.000 0.278 18 L C 0.808 177.673 176.870 -0.009 0.000 1.106 18 L CA -0.350 54.493 54.840 0.006 0.000 0.824 18 L CB 0.868 42.959 42.059 0.054 0.000 1.142 18 L HN 0.147 nan 8.230 nan 0.000 0.443 19 Q N 2.527 122.314 119.800 -0.022 0.000 2.247 19 Q HA 0.306 4.646 4.340 0.000 0.000 0.184 19 Q C 1.137 177.117 176.000 -0.032 0.000 1.067 19 Q CA 0.015 55.801 55.803 -0.028 0.000 1.115 19 Q CB 0.340 29.056 28.738 -0.036 0.000 1.147 19 Q HN 0.674 nan 8.270 nan 0.000 0.599 20 G N 0.415 109.196 108.800 -0.032 0.000 2.863 20 G HA2 -0.415 3.545 3.960 0.000 0.000 0.217 20 G HA3 -0.415 3.545 3.960 0.000 0.000 0.217 20 G C 1.371 176.244 174.900 -0.046 0.000 1.315 20 G CA 2.202 47.285 45.100 -0.028 0.000 0.796 20 G HN 0.891 nan 8.290 nan 0.000 0.669 21 T N -0.859 113.640 114.554 -0.091 0.000 3.035 21 T HA 0.339 4.690 4.350 0.000 0.000 0.268 21 T C 2.471 177.071 174.700 -0.168 0.000 1.109 21 T CA 1.586 63.608 62.100 -0.130 0.000 1.119 21 T CB -0.212 68.541 68.868 -0.191 0.000 0.900 21 T HN 0.549 nan 8.240 nan 0.000 0.503 22 A N 1.798 124.515 122.820 -0.171 0.000 1.883 22 A HA 0.054 4.374 4.320 0.000 0.000 0.217 22 A C 2.271 179.792 177.584 -0.105 0.000 1.186 22 A CA 1.615 53.556 52.037 -0.161 0.000 0.624 22 A CB -0.985 17.941 19.000 -0.125 0.000 0.822 22 A HN 0.466 nan 8.150 nan 0.000 0.444 23 L N 0.005 121.204 121.223 -0.040 0.000 2.046 23 L HA -0.027 4.313 4.340 0.000 0.000 0.208 23 L C 2.439 179.315 176.870 0.010 0.000 1.077 23 L CA 2.308 57.158 54.840 0.016 0.000 0.747 23 L CB -1.003 41.112 42.059 0.093 0.000 0.896 23 L HN 0.318 nan 8.230 nan 0.000 0.432 24 G N -0.911 107.893 108.800 0.006 0.000 2.418 24 G HA2 -0.284 3.677 3.960 0.000 0.000 0.217 24 G HA3 -0.284 3.677 3.960 0.000 0.000 0.217 24 G C 1.418 176.330 174.900 0.020 0.000 1.158 24 G CA 0.749 45.867 45.100 0.030 0.000 0.771 24 G HN 0.448 nan 8.290 nan 0.000 0.545 25 N N 0.417 119.092 118.700 -0.041 0.000 2.309 25 N HA 0.004 4.744 4.740 0.000 0.000 0.182 25 N C 2.224 177.692 175.510 -0.071 0.000 1.018 25 N CA 0.455 53.475 53.050 -0.049 0.000 0.876 25 N CB -0.169 38.261 38.487 -0.096 0.000 0.972 25 N HN 0.301 nan 8.380 nan 0.000 0.434 26 L N 0.919 122.058 121.223 -0.141 0.000 2.093 26 L HA -0.094 4.246 4.340 0.000 0.000 0.208 26 L C 2.454 179.300 176.870 -0.040 0.000 1.085 26 L CA 1.044 55.736 54.840 -0.247 0.000 0.755 26 L CB -0.252 41.343 42.059 -0.774 0.000 0.904 26 L HN 0.120 nan 8.230 nan 0.000 0.435 27 K N -0.156 120.279 120.400 0.058 0.000 2.097 27 K HA -0.247 4.073 4.320 0.000 0.000 0.205 27 K C 2.192 178.906 176.600 0.190 0.000 1.050 27 K CA 1.244 57.660 56.287 0.215 0.000 0.938 27 K CB 0.107 32.718 32.500 0.184 0.000 0.718 27 K HN 0.068 nan 8.250 nan 0.000 0.442 28 Q N 1.079 120.984 119.800 0.175 0.000 2.050 28 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 28 Q C 1.826 177.877 176.000 0.085 0.000 0.980 28 Q CA 1.888 57.817 55.803 0.211 0.000 0.840 28 Q CB -0.128 28.684 28.738 0.124 0.000 0.898 28 Q HN 0.399 nan 8.270 nan 0.000 0.424 29 I N -0.942 119.604 120.570 -0.041 0.000 2.142 29 I HA -0.277 3.893 4.170 0.000 0.000 0.240 29 I C 1.469 177.438 176.117 -0.247 0.000 1.078 29 I CA 1.366 62.532 61.300 -0.225 0.000 1.343 29 I CB -0.236 37.483 38.000 -0.468 0.000 1.046 29 I HN 0.252 nan 8.210 nan 0.000 0.405 30 Y N -2.128 118.259 120.300 0.144 0.000 2.546 30 Y HA -0.119 4.431 4.550 0.000 0.000 0.287 30 Y C 1.787 177.823 175.900 0.226 0.000 1.158 30 Y CA 0.510 58.732 58.100 0.203 0.000 1.307 30 Y CB 0.113 38.745 38.460 0.287 0.000 1.036 30 Y HN 0.191 nan 8.280 nan 0.000 0.532 31 Y N -2.569 117.771 120.300 0.067 0.000 2.846 31 Y HA 0.067 4.618 4.550 0.000 0.000 0.258 31 Y C 1.354 177.179 175.900 -0.126 0.000 1.077 31 Y CA -0.105 57.937 58.100 -0.097 0.000 1.270 31 Y CB -0.531 37.758 38.460 -0.285 0.000 1.476 31 Y HN 0.000 nan 8.280 nan 0.000 0.460 32 Y N 0.465 120.736 120.300 -0.048 0.000 2.269 32 Y HA 0.040 4.590 4.550 0.000 0.000 0.294 32 Y C 0.750 176.592 175.900 -0.098 0.000 1.120 32 Y CA 0.202 58.213 58.100 -0.148 0.000 1.159 32 Y CB -0.283 38.132 38.460 -0.074 0.000 1.024 32 Y HN -0.046 nan 8.280 nan 0.000 0.532 33 N N 1.962 120.714 118.700 0.086 0.000 2.416 33 N HA -0.001 4.740 4.740 0.000 0.000 0.246 33 N C -0.558 174.930 175.510 -0.036 0.000 1.260 33 N CA 0.162 53.204 53.050 -0.014 0.000 0.897 33 N CB 0.344 38.771 38.487 -0.101 0.000 1.110 33 N HN 0.290 nan 8.380 nan 0.000 0.439 34 E N 0.671 120.842 120.200 -0.049 0.000 2.283 34 E HA 0.321 4.671 4.350 0.000 0.000 0.267 34 E C -0.393 176.182 176.600 -0.043 0.000 1.045 34 E CA -0.467 55.944 56.400 0.019 0.000 0.884 34 E CB 1.190 30.982 29.700 0.153 0.000 1.106 34 E HN 0.291 nan 8.360 nan 0.000 0.408 35 K N 0.666 121.091 120.400 0.041 0.000 2.156 35 K HA 0.603 4.923 4.320 0.000 0.000 0.254 35 K C -0.808 175.916 176.600 0.207 0.000 0.950 35 K CA -0.999 55.315 56.287 0.045 0.000 0.849 35 K CB 1.775 34.203 32.500 -0.121 0.000 1.100 35 K HN 0.519 nan 8.250 nan 0.000 0.434 36 A N 2.443 125.455 122.820 0.319 0.000 2.409 36 A HA 0.214 4.534 4.320 0.000 0.000 0.267 36 A C -0.391 177.185 177.584 -0.013 0.000 1.127 36 A CA 0.110 52.299 52.037 0.253 0.000 0.795 36 A CB -0.019 19.081 19.000 0.166 0.000 1.061 36 A HN 0.704 nan 8.150 nan 0.000 0.502 37 K N 2.168 122.544 120.400 -0.040 0.000 2.761 37 K HA 0.400 4.720 4.320 0.000 0.000 0.257 37 K C -1.350 175.203 176.600 -0.078 0.000 1.053 37 K CA -0.052 56.151 56.287 -0.140 0.000 1.035 37 K CB 1.382 33.724 32.500 -0.264 0.000 1.267 37 K HN 0.752 nan 8.250 nan 0.000 0.505 38 T N 1.595 116.123 114.554 -0.042 0.000 2.903 38 T HA 0.398 4.748 4.350 0.000 0.000 0.299 38 T C -1.250 173.435 174.700 -0.026 0.000 1.093 38 T CA -1.002 61.038 62.100 -0.099 0.000 1.002 38 T CB 1.790 70.503 68.868 -0.259 0.000 1.127 38 T HN 0.281 nan 8.240 nan 0.000 0.488 39 E N 1.631 121.812 120.200 -0.030 0.000 2.195 39 E HA 0.398 4.748 4.350 0.000 0.000 0.271 39 E C -0.381 176.169 176.600 -0.083 0.000 0.923 39 E CA -0.909 55.506 56.400 0.024 0.000 0.790 39 E CB 1.345 31.094 29.700 0.081 0.000 1.155 39 E HN 0.715 nan 8.360 nan 0.000 0.402 40 N N 1.632 120.224 118.700 -0.181 0.000 2.726 40 N HA -0.142 4.598 4.740 0.000 0.000 0.253 40 N C -1.290 174.133 175.510 -0.145 0.000 1.059 40 N CA 0.645 53.480 53.050 -0.358 0.000 0.701 40 N CB -0.425 37.800 38.487 -0.436 0.000 0.899 40 N HN 0.323 nan 8.380 nan 0.000 0.548 41 K N 1.059 121.432 120.400 -0.045 0.000 2.221 41 K HA 0.573 4.893 4.320 0.000 0.000 0.243 41 K C 0.198 176.910 176.600 0.186 0.000 0.968 41 K CA -0.563 55.757 56.287 0.055 0.000 0.846 41 K CB 1.792 34.304 32.500 0.022 0.000 1.141 41 K HN 0.519 nan 8.250 nan 0.000 0.434 42 E N -0.722 119.631 120.200 0.255 0.000 2.390 42 E HA 0.563 4.913 4.350 0.000 0.000 0.277 42 E C -1.452 175.240 176.600 0.154 0.000 0.939 42 E CA -0.799 55.744 56.400 0.239 0.000 0.769 42 E CB 2.136 31.915 29.700 0.133 0.000 1.251 42 E HN 0.334 nan 8.360 nan 0.000 0.450 43 S N 0.251 115.952 115.700 0.001 0.000 2.556 43 S HA 0.222 4.692 4.470 0.000 0.000 0.280 43 S C -0.832 173.645 174.600 -0.206 0.000 1.141 43 S CA -0.495 57.540 58.200 -0.275 0.000 0.883 43 S CB 0.907 63.665 63.200 -0.736 0.000 1.103 43 S HN 0.753 nan 8.310 nan 0.000 0.453 44 H N 1.185 120.173 119.070 -0.136 0.000 3.058 44 H HA 0.362 4.918 4.556 0.000 0.000 0.266 44 H C -0.480 174.783 175.328 -0.108 0.000 1.135 44 H CA -0.450 55.540 56.048 -0.097 0.000 1.174 44 H CB 0.021 29.750 29.762 -0.054 0.000 1.581 44 H HN 0.413 nan 8.280 nan 0.000 0.553 45 D N 2.123 122.308 120.400 -0.359 0.000 2.399 45 D HA 0.173 4.814 4.640 0.000 0.000 0.241 45 D C -0.141 176.076 176.300 -0.140 0.000 1.133 45 D CA 0.604 54.471 54.000 -0.222 0.000 0.890 45 D CB 1.667 42.317 40.800 -0.249 0.000 1.201 45 D HN 0.422 nan 8.370 nan 0.000 0.432 46 Q N 1.000 120.763 119.800 -0.061 0.000 2.456 46 Q HA 0.244 4.584 4.340 0.000 0.000 0.284 46 Q C -0.445 175.571 176.000 0.026 0.000 1.061 46 Q CA -0.758 55.029 55.803 -0.028 0.000 0.799 46 Q CB 2.200 30.919 28.738 -0.031 0.000 1.445 46 Q HN 0.401 nan 8.270 nan 0.000 0.411 47 F N 0.600 120.488 119.950 -0.103 0.000 2.468 47 F HA 0.396 4.923 4.527 0.000 0.000 0.250 47 F C -0.095 175.647 175.800 -0.097 0.000 0.990 47 F CA 0.153 58.096 58.000 -0.094 0.000 1.043 47 F CB 0.323 39.260 39.000 -0.105 0.000 1.184 47 F HN 0.380 nan 8.300 nan 0.000 0.690 48 L N 1.625 122.722 121.223 -0.210 0.000 2.416 48 L HA 0.219 4.559 4.340 0.000 0.000 0.262 48 L C 1.388 178.128 176.870 -0.216 0.000 1.093 48 L CA -0.374 54.298 54.840 -0.280 0.000 0.801 48 L CB 1.161 43.077 42.059 -0.238 0.000 1.191 48 L HN 0.401 nan 8.230 nan 0.000 0.459 49 Q N 0.548 120.289 119.800 -0.098 0.000 2.500 49 Q HA -0.129 4.211 4.340 0.000 0.000 0.213 49 Q C 0.797 176.839 176.000 0.069 0.000 0.974 49 Q CA 1.061 56.860 55.803 -0.006 0.000 0.918 49 Q CB -0.237 28.522 28.738 0.036 0.000 0.980 49 Q HN 0.743 nan 8.270 nan 0.000 0.505 50 H N -0.302 118.842 119.070 0.122 0.000 2.505 50 H HA 0.271 4.828 4.556 0.000 0.000 0.286 50 H C 0.021 175.525 175.328 0.293 0.000 1.072 50 H CA 0.400 56.563 56.048 0.192 0.000 1.141 50 H CB 0.171 30.040 29.762 0.179 0.000 1.550 50 H HN 0.203 nan 8.280 nan 0.000 0.547 51 T N -1.099 113.448 114.554 -0.013 0.000 2.907 51 T HA 0.666 5.016 4.350 0.000 0.000 0.290 51 T C -0.414 174.372 174.700 0.143 0.000 1.066 51 T CA -0.859 61.294 62.100 0.089 0.000 1.012 51 T CB 2.545 71.371 68.868 -0.071 0.000 1.184 51 T HN 0.162 nan 8.240 nan 0.000 0.522 52 I N 1.379 122.040 120.570 0.151 0.000 2.534 52 I HA 0.422 4.593 4.170 0.000 0.000 0.288 52 I C -1.364 174.673 176.117 -0.133 0.000 1.077 52 I CA -1.125 60.176 61.300 0.002 0.000 1.051 52 I CB 2.211 40.244 38.000 0.054 0.000 1.234 52 I HN 0.566 nan 8.210 nan 0.000 0.425 53 L N 6.983 128.070 121.223 -0.226 0.000 2.272 53 L HA 0.513 4.853 4.340 0.000 0.000 0.289 53 L C -1.368 175.288 176.870 -0.358 0.000 1.032 53 L CA 0.267 54.990 54.840 -0.195 0.000 0.810 53 L CB 0.473 42.478 42.059 -0.090 0.000 1.205 53 L HN 0.278 nan 8.230 nan 0.000 0.422 54 F N 4.954 124.836 119.950 -0.113 0.000 2.303 54 F HA 0.404 4.932 4.527 0.000 0.000 0.368 54 F C 0.561 176.335 175.800 -0.042 0.000 1.105 54 F CA -0.599 57.355 58.000 -0.076 0.000 1.153 54 F CB 0.465 39.411 39.000 -0.090 0.000 1.362 54 F HN 0.349 nan 8.300 nan 0.000 0.511 55 K N 1.482 121.918 120.400 0.060 0.000 2.350 55 K HA 0.355 4.675 4.320 0.000 0.000 0.279 55 K C 1.050 177.709 176.600 0.099 0.000 1.027 55 K CA 0.352 56.673 56.287 0.057 0.000 0.969 55 K CB 0.628 33.131 32.500 0.005 0.000 0.954 55 K HN 0.876 nan 8.250 nan 0.000 0.474 56 G N 2.835 111.699 108.800 0.107 0.000 2.249 56 G HA2 -0.303 3.657 3.960 0.000 0.000 0.273 56 G HA3 -0.303 3.657 3.960 0.000 0.000 0.273 56 G C 0.349 175.302 174.900 0.089 0.000 1.036 56 G CA 0.396 45.556 45.100 0.101 0.000 0.824 56 G HN 0.746 nan 8.290 nan 0.000 0.504 57 F N 0.086 119.981 119.950 -0.092 0.000 2.134 57 F HA 0.303 4.830 4.527 0.000 0.000 0.299 57 F C 1.246 176.795 175.800 -0.418 0.000 1.097 57 F CA 0.917 58.723 58.000 -0.324 0.000 1.264 57 F CB -0.005 38.660 39.000 -0.558 0.000 1.001 57 F HN 0.137 nan 8.300 nan 0.000 0.479 58 F N 0.400 120.359 119.950 0.015 0.000 2.408 58 F HA 0.254 4.781 4.527 0.000 0.000 0.344 58 F C 1.346 177.133 175.800 -0.022 0.000 1.112 58 F CA -0.010 57.965 58.000 -0.042 0.000 1.096 58 F CB 1.290 40.338 39.000 0.080 0.000 1.129 58 F HN -0.145 nan 8.300 nan 0.000 0.486 59 T N -3.890 110.733 114.554 0.116 0.000 2.971 59 T HA 0.060 4.411 4.350 0.000 0.000 0.252 59 T C 0.592 175.335 174.700 0.071 0.000 1.022 59 T CA 0.134 62.271 62.100 0.062 0.000 0.980 59 T CB 0.091 68.952 68.868 -0.012 0.000 1.044 59 T HN 0.560 nan 8.240 nan 0.000 0.501 60 D N -0.251 120.214 120.400 0.108 0.000 2.474 60 D HA 0.035 4.675 4.640 0.000 0.000 0.213 60 D C 0.226 176.570 176.300 0.073 0.000 1.120 60 D CA -0.351 53.687 54.000 0.064 0.000 0.836 60 D CB 0.083 40.908 40.800 0.042 0.000 1.019 60 D HN 0.389 nan 8.370 nan 0.000 0.507 61 H N 2.248 121.360 119.070 0.071 0.000 2.848 61 H HA 0.045 4.601 4.556 0.000 0.000 0.341 61 H C 1.080 176.360 175.328 -0.081 0.000 1.060 61 H CA 0.486 56.535 56.048 0.002 0.000 1.444 61 H CB 1.453 31.159 29.762 -0.093 0.000 1.446 61 H HN -0.065 nan 8.280 nan 0.000 0.583 62 S N 3.762 119.292 115.700 -0.283 0.000 2.325 62 S HA -0.162 4.308 4.470 0.000 0.000 0.213 62 S C 1.970 176.380 174.600 -0.317 0.000 1.031 62 S CA 0.788 58.799 58.200 -0.315 0.000 0.984 62 S CB -0.482 62.484 63.200 -0.390 0.000 0.939 62 S HN 0.740 nan 8.310 nan 0.000 0.438 63 W N 1.434 122.661 121.300 -0.123 0.000 2.407 63 W HA 0.210 4.870 4.660 0.000 0.000 0.305 63 W C 0.722 177.028 176.519 -0.356 0.000 1.196 63 W CA -0.009 57.152 57.345 -0.305 0.000 1.311 63 W CB -0.804 28.342 29.460 -0.523 0.000 1.135 63 W HN 0.242 nan 8.180 nan 0.000 0.514 64 Y N 0.961 121.323 120.300 0.102 0.000 2.316 64 Y HA 0.195 4.745 4.550 0.000 0.000 0.324 64 Y C 1.233 177.076 175.900 -0.094 0.000 1.267 64 Y CA -0.718 57.203 58.100 -0.298 0.000 1.311 64 Y CB 0.408 38.252 38.460 -1.026 0.000 1.267 64 Y HN -0.186 nan 8.280 nan 0.000 0.516 65 N N -0.604 118.261 118.700 0.276 0.000 2.631 65 N HA 0.046 4.786 4.740 0.000 0.000 0.255 65 N C -0.992 174.761 175.510 0.405 0.000 1.037 65 N CA 0.315 53.553 53.050 0.313 0.000 0.919 65 N CB 0.308 38.892 38.487 0.163 0.000 1.708 65 N HN 0.566 nan 8.380 nan 0.000 0.530 66 D N 0.753 121.318 120.400 0.275 0.000 2.272 66 D HA 0.390 5.030 4.640 0.000 0.000 0.247 66 D C -0.655 175.702 176.300 0.095 0.000 0.990 66 D CA -0.345 53.754 54.000 0.165 0.000 0.931 66 D CB 2.297 43.129 40.800 0.053 0.000 1.195 66 D HN -0.070 nan 8.370 nan 0.000 0.477 67 L N 1.495 122.676 121.223 -0.070 0.000 2.376 67 L HA 0.441 4.781 4.340 0.000 0.000 0.275 67 L C -1.738 175.008 176.870 -0.206 0.000 0.987 67 L CA -0.784 53.865 54.840 -0.318 0.000 0.828 67 L CB 1.564 43.038 42.059 -0.975 0.000 1.249 67 L HN 0.221 nan 8.230 nan 0.000 0.409 68 L N 6.269 127.336 121.223 -0.258 0.000 2.280 68 L HA 0.641 4.981 4.340 0.000 0.000 0.287 68 L C -1.054 175.667 176.870 -0.249 0.000 1.023 68 L CA -0.212 54.504 54.840 -0.207 0.000 0.819 68 L CB 1.598 43.503 42.059 -0.257 0.000 1.212 68 L HN 0.422 nan 8.230 nan 0.000 0.420 69 V N 4.554 124.374 119.914 -0.156 0.000 2.394 69 V HA 0.370 4.490 4.120 0.000 0.000 0.282 69 V C -0.167 175.734 176.094 -0.323 0.000 1.031 69 V CA -0.701 61.432 62.300 -0.278 0.000 0.881 69 V CB 1.402 33.100 31.823 -0.208 0.000 0.982 69 V HN 0.658 nan 8.190 nan 0.000 0.451 70 D N 3.553 123.715 120.400 -0.397 0.000 2.232 70 D HA 0.477 5.117 4.640 0.000 0.000 0.242 70 D C -0.958 175.211 176.300 -0.219 0.000 1.093 70 D CA -0.019 53.889 54.000 -0.154 0.000 0.845 70 D CB 1.340 42.101 40.800 -0.065 0.000 1.124 70 D HN 0.285 nan 8.370 nan 0.000 0.467 71 F N 0.819 120.932 119.950 0.272 0.000 2.594 71 F HA 0.166 4.693 4.527 0.000 0.000 0.335 71 F C 1.665 177.615 175.800 0.250 0.000 1.058 71 F CA -0.886 57.264 58.000 0.249 0.000 0.981 71 F CB 0.909 40.040 39.000 0.218 0.000 1.289 71 F HN 0.169 nan 8.300 nan 0.000 0.490 72 D N -0.189 120.450 120.400 0.397 0.000 2.178 72 D HA -0.031 4.609 4.640 0.000 0.000 0.201 72 D C 0.324 176.737 176.300 0.188 0.000 0.980 72 D CA 1.337 55.476 54.000 0.231 0.000 0.842 72 D CB 0.172 41.082 40.800 0.183 0.000 0.948 72 D HN 0.442 nan 8.370 nan 0.000 0.472 73 S N -2.264 113.583 115.700 0.244 0.000 2.661 73 S HA 0.305 4.775 4.470 0.000 0.000 0.268 73 S C 0.411 175.130 174.600 0.197 0.000 1.162 73 S CA -0.781 57.531 58.200 0.187 0.000 0.817 73 S CB 1.964 65.231 63.200 0.111 0.000 1.141 73 S HN -0.134 nan 8.310 nan 0.000 0.477 74 K N 0.594 121.082 120.400 0.146 0.000 2.148 74 K HA -0.040 4.281 4.320 0.000 0.000 0.204 74 K C 1.040 177.665 176.600 0.043 0.000 1.050 74 K CA 2.132 58.479 56.287 0.099 0.000 0.942 74 K CB -0.631 31.914 32.500 0.075 0.000 0.724 74 K HN 0.536 nan 8.250 nan 0.000 0.446 75 D N 0.489 120.912 120.400 0.040 0.000 2.117 75 D HA -0.128 4.512 4.640 0.000 0.000 0.197 75 D C 1.815 178.098 176.300 -0.028 0.000 0.987 75 D CA 1.402 55.405 54.000 0.005 0.000 0.829 75 D CB -0.056 40.754 40.800 0.016 0.000 0.961 75 D HN 0.318 nan 8.370 nan 0.000 0.460 76 I N 0.235 120.807 120.570 0.004 0.000 2.286 76 I HA -0.180 3.990 4.170 0.000 0.000 0.245 76 I C 2.342 178.339 176.117 -0.199 0.000 1.104 76 I CA 0.423 61.702 61.300 -0.035 0.000 1.397 76 I CB -0.205 37.862 38.000 0.112 0.000 1.072 76 I HN -0.115 nan 8.210 nan 0.000 0.417 77 V N 1.095 120.894 119.914 -0.192 0.000 2.332 77 V HA -0.310 3.810 4.120 0.000 0.000 0.248 77 V C 2.010 178.018 176.094 -0.144 0.000 1.055 77 V CA 2.032 64.192 62.300 -0.233 0.000 1.038 77 V CB -0.707 31.097 31.823 -0.032 0.000 0.651 77 V HN 0.405 nan 8.190 nan 0.000 0.450 78 D N -0.093 120.241 120.400 -0.111 0.000 2.263 78 D HA -0.133 4.507 4.640 0.000 0.000 0.208 78 D C 2.156 178.352 176.300 -0.174 0.000 0.971 78 D CA 0.962 54.899 54.000 -0.105 0.000 0.867 78 D CB -0.176 40.581 40.800 -0.072 0.000 0.929 78 D HN 0.485 nan 8.370 nan 0.000 0.492 79 K N -0.629 119.582 120.400 -0.315 0.000 2.296 79 K HA -0.054 4.267 4.320 0.000 0.000 0.200 79 K C 1.197 177.408 176.600 -0.649 0.000 1.048 79 K CA 0.642 56.615 56.287 -0.524 0.000 0.966 79 K CB 0.181 32.235 32.500 -0.743 0.000 0.754 79 K HN 0.335 nan 8.250 nan 0.000 0.466 80 Y N 0.605 120.837 120.300 -0.114 0.000 2.535 80 Y HA 0.147 4.698 4.550 0.000 0.000 0.264 80 Y C 0.600 176.495 175.900 -0.009 0.000 1.087 80 Y CA -0.628 57.442 58.100 -0.051 0.000 1.285 80 Y CB 0.412 38.829 38.460 -0.072 0.000 1.200 80 Y HN -0.203 nan 8.280 nan 0.000 0.514 81 K N 1.331 121.774 120.400 0.071 0.000 2.491 81 K HA 0.091 4.411 4.320 0.000 0.000 0.279 81 K C 1.185 177.826 176.600 0.069 0.000 1.026 81 K CA 1.267 57.586 56.287 0.053 0.000 1.070 81 K CB -0.067 32.444 32.500 0.018 0.000 0.887 81 K HN 0.576 nan 8.250 nan 0.000 0.481 82 G N 3.142 112.003 108.800 0.103 0.000 2.212 82 G HA2 -0.254 3.706 3.960 0.000 0.000 0.266 82 G HA3 -0.254 3.706 3.960 0.000 0.000 0.266 82 G C -0.080 174.880 174.900 0.099 0.000 0.978 82 G CA 0.429 45.599 45.100 0.117 0.000 0.632 82 G HN 0.567 nan 8.290 nan 0.000 0.537 83 K N -0.116 120.351 120.400 0.111 0.000 2.109 83 K HA 0.558 4.878 4.320 0.000 0.000 0.243 83 K C 0.062 176.755 176.600 0.153 0.000 1.006 83 K CA -0.941 55.416 56.287 0.117 0.000 0.917 83 K CB 0.901 33.472 32.500 0.118 0.000 1.081 83 K HN 0.025 nan 8.250 nan 0.000 0.468 84 K N 1.476 121.961 120.400 0.142 0.000 2.276 84 K HA 0.199 4.519 4.320 0.000 0.000 0.285 84 K C -0.591 176.127 176.600 0.197 0.000 1.062 84 K CA -0.328 56.037 56.287 0.130 0.000 0.918 84 K CB 0.220 32.771 32.500 0.085 0.000 1.055 84 K HN 0.479 nan 8.250 nan 0.000 0.477 85 V N -0.563 119.465 119.914 0.190 0.000 3.126 85 V HA 0.677 4.798 4.120 0.000 0.000 0.314 85 V C -0.739 175.438 176.094 0.139 0.000 1.138 85 V CA -1.021 61.403 62.300 0.208 0.000 1.034 85 V CB 2.340 34.300 31.823 0.228 0.000 1.075 85 V HN 0.533 nan 8.190 nan 0.000 0.442 86 D N 1.075 121.558 120.400 0.137 0.000 2.342 86 D HA 0.796 5.436 4.640 0.000 0.000 0.243 86 D C -1.016 175.312 176.300 0.047 0.000 1.019 86 D CA -0.046 54.019 54.000 0.107 0.000 0.864 86 D CB 2.293 43.188 40.800 0.159 0.000 1.315 86 D HN 0.502 nan 8.370 nan 0.000 0.468 87 L N 1.474 122.714 121.223 0.028 0.000 2.370 87 L HA 0.524 4.864 4.340 0.000 0.000 0.266 87 L C -1.160 175.774 176.870 0.107 0.000 1.002 87 L CA -0.845 53.996 54.840 0.003 0.000 0.818 87 L CB 1.979 43.964 42.059 -0.123 0.000 1.325 87 L HN 0.352 nan 8.230 nan 0.000 0.418 88 Y N 1.406 121.684 120.300 -0.036 0.000 2.274 88 Y HA 0.639 5.190 4.550 0.000 0.000 0.323 88 Y C -0.322 175.554 175.900 -0.039 0.000 1.171 88 Y CA -0.424 57.670 58.100 -0.009 0.000 1.163 88 Y CB 1.618 40.074 38.460 -0.006 0.000 1.183 88 Y HN 0.678 nan 8.280 nan 0.000 0.424 89 G N 2.240 111.105 108.800 0.107 0.000 2.506 89 G HA2 0.602 4.562 3.960 0.000 0.000 0.292 89 G HA3 0.602 4.562 3.960 0.000 0.000 0.292 89 G C -1.971 172.973 174.900 0.073 0.000 1.425 89 G CA -0.355 44.797 45.100 0.086 0.000 0.788 89 G HN 0.837 nan 8.290 nan 0.000 0.490 90 A N -0.484 122.375 122.820 0.065 0.000 2.301 90 A HA 0.845 5.165 4.320 0.000 0.000 0.312 90 A C -0.599 177.056 177.584 0.118 0.000 1.182 90 A CA -0.531 51.524 52.037 0.030 0.000 0.826 90 A CB 0.358 19.351 19.000 -0.012 0.000 1.134 90 A HN 1.726 nan 8.150 nan 0.000 0.501 91 Y N -0.097 120.219 120.300 0.026 0.000 2.562 91 Y HA 0.793 5.343 4.550 0.000 0.000 0.343 91 Y C -0.689 175.223 175.900 0.019 0.000 1.025 91 Y CA -1.583 56.481 58.100 -0.060 0.000 1.082 91 Y CB 0.981 39.343 38.460 -0.162 0.000 1.264 91 Y HN 0.791 nan 8.280 nan 0.000 0.478 92 Y N -1.257 119.085 120.300 0.071 0.000 2.581 92 Y HA 0.819 5.369 4.550 0.000 0.000 0.345 92 Y C 0.186 176.097 175.900 0.019 0.000 1.036 92 Y CA -1.290 56.837 58.100 0.045 0.000 1.042 92 Y CB 1.901 40.401 38.460 0.067 0.000 1.289 92 Y HN 0.842 nan 8.280 nan 0.000 0.471 93 G N -0.275 108.651 108.800 0.209 0.000 2.848 93 G HA2 -0.036 3.925 3.960 0.000 0.000 0.213 93 G HA3 -0.036 3.925 3.960 0.000 0.000 0.213 93 G C -0.823 174.223 174.900 0.243 0.000 1.101 93 G CA -0.033 45.158 45.100 0.152 0.000 0.778 93 G HN 0.609 nan 8.290 nan 0.000 0.536 94 Y N 2.161 122.603 120.300 0.236 0.000 2.402 94 Y HA 0.273 4.823 4.550 0.000 0.000 0.333 94 Y C 1.053 177.066 175.900 0.188 0.000 1.076 94 Y CA -0.342 57.843 58.100 0.141 0.000 1.299 94 Y CB 0.533 39.028 38.460 0.058 0.000 1.197 94 Y HN 0.271 nan 8.280 nan 0.000 0.517 95 Q N 2.045 121.516 119.800 -0.548 0.000 2.460 95 Q HA -0.291 4.050 4.340 0.000 0.000 0.248 95 Q C -0.319 175.622 176.000 -0.099 0.000 0.847 95 Q CA 1.102 56.653 55.803 -0.419 0.000 1.214 95 Q CB -1.954 26.498 28.738 -0.477 0.000 1.523 95 Q HN 0.637 nan 8.270 nan 0.000 0.602 96 c N -0.141 118.419 118.600 -0.067 0.000 2.358 96 c HA 0.875 5.445 4.570 0.000 0.000 0.342 96 c C 0.227 174.212 174.090 -0.174 0.000 1.234 96 c CA 0.588 56.834 56.329 -0.138 0.000 1.969 96 c CB 1.037 43.374 42.510 -0.289 0.000 2.346 96 c HN 0.560 nan 8.230 nan 0.000 0.525 97 A N 3.237 125.907 122.820 -0.250 0.000 2.597 97 A HA 0.823 5.143 4.320 0.000 0.000 0.292 97 A C 0.123 177.359 177.584 -0.580 0.000 1.057 97 A CA 0.274 52.130 52.037 -0.303 0.000 0.674 97 A CB 0.553 19.417 19.000 -0.227 0.000 1.278 97 A HN 2.191 nan 8.150 nan 0.000 0.416 98 G N -0.975 107.424 108.800 -0.669 0.000 3.609 98 G HA2 0.472 4.432 3.960 0.000 0.000 0.219 98 G HA3 0.472 4.432 3.960 0.000 0.000 0.219 98 G C 0.688 175.297 174.900 -0.486 0.000 0.951 98 G CA 1.121 45.495 45.100 -1.209 0.000 0.867 98 G HN 1.937 nan 8.290 nan 0.000 0.478 99 G N 0.014 108.661 108.800 -0.255 0.000 3.286 99 G HA2 0.482 4.442 3.960 0.000 0.000 0.166 99 G HA3 0.482 4.442 3.960 0.000 0.000 0.166 99 G C -0.132 174.736 174.900 -0.053 0.000 1.155 99 G CA 0.509 45.552 45.100 -0.094 0.000 0.871 99 G HN 0.481 nan 8.290 nan 0.000 0.637 100 T N 3.612 118.157 114.554 -0.015 0.000 2.800 100 T HA 0.225 4.575 4.350 0.000 0.000 0.283 100 T C -2.150 172.551 174.700 0.002 0.000 0.999 100 T CA -0.098 62.006 62.100 0.007 0.000 1.176 100 T CB 0.626 69.513 68.868 0.032 0.000 0.973 100 T HN 0.238 nan 8.240 nan 0.000 0.519 101 P HA 0.058 nan 4.420 nan 0.000 0.264 101 P C 0.327 177.644 177.300 0.029 0.000 1.193 101 P CA 0.038 63.140 63.100 0.003 0.000 0.763 101 P CB 0.265 31.971 31.700 0.009 0.000 0.810 102 N N 1.183 119.906 118.700 0.038 0.000 2.936 102 N HA -0.191 4.549 4.740 0.000 0.000 0.236 102 N C -0.141 175.453 175.510 0.140 0.000 0.930 102 N CA 1.683 54.784 53.050 0.084 0.000 0.966 102 N CB -1.308 37.232 38.487 0.089 0.000 1.090 102 N HN 0.593 nan 8.380 nan 0.000 0.592 103 K N -0.428 120.049 120.400 0.128 0.000 2.792 103 K HA 0.265 4.586 4.320 0.000 0.000 0.207 103 K C -0.761 175.965 176.600 0.209 0.000 1.103 103 K CA -0.038 56.365 56.287 0.194 0.000 1.048 103 K CB 1.164 33.732 32.500 0.113 0.000 0.777 103 K HN 0.007 nan 8.250 nan 0.000 0.468 104 T N 1.230 115.860 114.554 0.126 0.000 2.797 104 T HA 0.550 4.900 4.350 0.000 0.000 0.279 104 T C -0.611 173.931 174.700 -0.263 0.000 0.991 104 T CA -0.580 61.489 62.100 -0.052 0.000 0.979 104 T CB 1.708 70.501 68.868 -0.125 0.000 0.943 104 T HN 0.251 nan 8.240 nan 0.000 0.444 105 A N 1.780 124.304 122.820 -0.493 0.000 2.340 105 A HA 0.739 5.060 4.320 0.000 0.000 0.331 105 A C -0.218 177.014 177.584 -0.586 0.000 1.140 105 A CA -0.612 50.938 52.037 -0.811 0.000 0.801 105 A CB 0.716 19.014 19.000 -1.171 0.000 1.234 105 A HN 0.937 nan 8.150 nan 0.000 0.469 106 c N 1.233 119.381 118.600 -0.754 0.000 2.454 106 c HA 0.875 5.446 4.570 0.000 0.000 0.336 106 c C 0.021 173.711 174.090 -0.667 0.000 1.189 106 c CA -0.343 55.503 56.329 -0.804 0.000 1.877 106 c CB 0.953 42.795 42.510 -1.114 0.000 2.348 106 c HN 0.958 nan 8.230 nan 0.000 0.508 107 M N 1.574 120.876 119.600 -0.496 0.000 2.470 107 M HA 0.493 4.973 4.480 0.000 0.000 0.285 107 M C -2.096 173.986 176.300 -0.363 0.000 1.213 107 M CA -0.347 54.783 55.300 -0.282 0.000 0.901 107 M CB 1.680 34.135 32.600 -0.242 0.000 1.718 107 M HN 0.762 nan 8.290 nan 0.000 0.469 108 Y N 2.922 123.232 120.300 0.016 0.000 2.342 108 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 108 Y C 0.983 176.827 175.900 -0.094 0.000 0.965 108 Y CA 0.787 58.875 58.100 -0.021 0.000 1.159 108 Y CB 1.346 39.873 38.460 0.113 0.000 1.157 108 Y HN 1.017 nan 8.280 nan 0.000 0.486 109 G N 2.207 110.889 108.800 -0.197 0.000 2.566 109 G HA2 -0.052 3.909 3.960 0.000 0.000 0.280 109 G HA3 -0.052 3.909 3.960 0.000 0.000 0.280 109 G C 0.838 175.656 174.900 -0.136 0.000 1.225 109 G CA 0.113 45.100 45.100 -0.188 0.000 0.966 109 G HN 1.804 nan 8.290 nan 0.000 0.560 110 G N -2.843 105.938 108.800 -0.032 0.000 2.176 110 G HA2 0.153 4.113 3.960 0.000 0.000 0.252 110 G HA3 0.153 4.113 3.960 0.000 0.000 0.252 110 G C 0.148 175.025 174.900 -0.039 0.000 1.024 110 G CA 0.948 46.028 45.100 -0.033 0.000 0.755 110 G HN 1.858 nan 8.290 nan 0.000 0.507 111 V N 1.110 120.991 119.914 -0.054 0.000 2.444 111 V HA 0.812 4.932 4.120 0.000 0.000 0.294 111 V C 0.444 176.404 176.094 -0.224 0.000 1.022 111 V CA 0.120 62.343 62.300 -0.127 0.000 0.850 111 V CB 1.939 33.693 31.823 -0.115 0.000 0.992 111 V HN 0.778 nan 8.190 nan 0.000 0.426 112 T N 2.468 116.995 114.554 -0.045 0.000 2.907 112 T HA 0.741 5.091 4.350 0.000 0.000 0.292 112 T C -0.490 174.330 174.700 0.200 0.000 1.043 112 T CA -0.813 61.343 62.100 0.095 0.000 1.003 112 T CB 1.540 70.461 68.868 0.089 0.000 1.084 112 T HN 0.291 nan 8.240 nan 0.000 0.483 113 L N 2.264 123.665 121.223 0.297 0.000 2.455 113 L HA 0.187 4.527 4.340 0.000 0.000 0.272 113 L C 1.877 178.863 176.870 0.194 0.000 1.174 113 L CA -0.323 54.674 54.840 0.261 0.000 0.869 113 L CB 0.320 42.496 42.059 0.196 0.000 1.130 113 L HN 0.892 nan 8.230 nan 0.000 0.474 114 H N 1.605 120.741 119.070 0.109 0.000 2.326 114 H HA -0.058 4.498 4.556 0.000 0.000 0.301 114 H C 0.169 175.533 175.328 0.060 0.000 1.081 114 H CA 0.924 57.018 56.048 0.076 0.000 1.334 114 H CB 0.295 30.098 29.762 0.070 0.000 1.385 114 H HN 0.566 nan 8.280 nan 0.000 0.504 115 D N 1.809 122.267 120.400 0.098 0.000 2.487 115 D HA -0.059 4.581 4.640 0.000 0.000 0.243 115 D C 0.064 176.339 176.300 -0.042 0.000 1.154 115 D CA 0.536 54.546 54.000 0.016 0.000 0.876 115 D CB 0.076 40.928 40.800 0.087 0.000 1.161 115 D HN 0.462 nan 8.370 nan 0.000 0.478 116 N N 2.068 120.719 118.700 -0.081 0.000 2.735 116 N HA -0.249 4.491 4.740 0.000 0.000 0.248 116 N C 0.134 175.608 175.510 -0.061 0.000 1.083 116 N CA 0.438 53.453 53.050 -0.058 0.000 0.703 116 N CB -1.374 37.101 38.487 -0.020 0.000 1.005 116 N HN 0.462 nan 8.380 nan 0.000 0.550 117 N N -0.291 118.345 118.700 -0.106 0.000 2.171 117 N HA 0.098 4.838 4.740 0.000 0.000 0.212 117 N C -0.360 175.108 175.510 -0.069 0.000 1.184 117 N CA -0.089 52.920 53.050 -0.068 0.000 0.888 117 N CB 0.454 38.912 38.487 -0.049 0.000 1.038 117 N HN 0.090 nan 8.380 nan 0.000 0.517 118 R N 1.003 121.446 120.500 -0.094 0.000 2.389 118 R HA 0.233 4.573 4.340 0.000 0.000 0.295 118 R C -0.447 175.834 176.300 -0.032 0.000 1.075 118 R CA -0.223 55.840 56.100 -0.061 0.000 1.005 118 R CB 0.414 30.675 30.300 -0.065 0.000 0.987 118 R HN 0.232 nan 8.270 nan 0.000 0.452 119 L N 1.761 122.974 121.223 -0.018 0.000 2.343 119 L HA 0.220 4.560 4.340 0.000 0.000 0.275 119 L C 1.780 178.647 176.870 -0.005 0.000 1.056 119 L CA -0.360 54.474 54.840 -0.010 0.000 0.804 119 L CB 1.348 43.404 42.059 -0.005 0.000 1.203 119 L HN 0.634 nan 8.230 nan 0.000 0.440 120 T N 0.270 114.822 114.554 -0.003 0.000 2.665 120 T HA -0.137 4.213 4.350 0.000 0.000 0.268 120 T C 0.428 175.130 174.700 0.003 0.000 1.035 120 T CA 1.445 63.545 62.100 -0.000 0.000 1.151 120 T CB -0.094 68.774 68.868 0.001 0.000 0.862 120 T HN 0.512 nan 8.240 nan 0.000 0.438 121 E N 0.312 120.514 120.200 0.002 0.000 2.238 121 E HA 0.337 4.687 4.350 0.000 0.000 0.267 121 E C -0.833 175.770 176.600 0.004 0.000 0.887 121 E CA -0.526 55.877 56.400 0.004 0.000 0.769 121 E CB 1.894 31.596 29.700 0.003 0.000 1.187 121 E HN 0.239 nan 8.360 nan 0.000 0.416 122 E N 2.027 122.231 120.200 0.007 0.000 2.608 122 E HA -0.110 4.240 4.350 0.000 0.000 0.259 122 E C -0.668 175.934 176.600 0.002 0.000 0.951 122 E CA 0.347 56.751 56.400 0.007 0.000 0.945 122 E CB 0.486 30.193 29.700 0.011 0.000 0.916 122 E HN 0.106 nan 8.360 nan 0.000 0.477 123 K N 3.689 124.089 120.400 0.000 0.000 2.211 123 K HA 0.175 4.495 4.320 0.000 0.000 0.275 123 K C -1.104 175.494 176.600 -0.003 0.000 1.024 123 K CA -0.302 55.984 56.287 -0.001 0.000 0.887 123 K CB 0.909 33.409 32.500 -0.000 0.000 1.084 123 K HN 0.213 nan 8.250 nan 0.000 0.463 124 K N 3.565 123.962 120.400 -0.006 0.000 2.264 124 K HA 0.251 4.571 4.320 0.000 0.000 0.277 124 K C -0.898 175.696 176.600 -0.011 0.000 1.067 124 K CA -0.835 55.445 56.287 -0.013 0.000 0.900 124 K CB 1.416 33.904 32.500 -0.020 0.000 1.124 124 K HN 0.324 nan 8.250 nan 0.000 0.469 125 V N 5.958 125.868 119.914 -0.007 0.000 2.415 125 V HA 0.081 4.201 4.120 0.000 0.000 0.267 125 V C -2.061 174.028 176.094 -0.009 0.000 1.042 125 V CA -1.731 60.574 62.300 0.007 0.000 1.000 125 V CB 0.160 31.997 31.823 0.023 0.000 1.015 125 V HN 0.591 nan 8.190 nan 0.000 0.478 126 P HA 0.236 nan 4.420 nan 0.000 0.267 126 P C -0.463 176.823 177.300 -0.024 0.000 1.209 126 P CA 0.248 63.333 63.100 -0.025 0.000 0.763 126 P CB 0.382 32.073 31.700 -0.015 0.000 0.816 127 I N 3.699 124.214 120.570 -0.093 0.000 2.378 127 I HA 0.274 4.444 4.170 0.000 0.000 0.291 127 I C 0.237 176.242 176.117 -0.187 0.000 0.992 127 I CA -0.588 60.639 61.300 -0.122 0.000 1.154 127 I CB 1.326 39.230 38.000 -0.159 0.000 1.315 127 I HN 0.189 nan 8.210 nan 0.000 0.448 128 N N 7.705 126.274 118.700 -0.218 0.000 2.424 128 N HA 0.523 5.263 4.740 0.000 0.000 0.271 128 N C -1.161 173.995 175.510 -0.590 0.000 0.985 128 N CA -0.397 52.373 53.050 -0.466 0.000 0.921 128 N CB 2.781 41.001 38.487 -0.445 0.000 1.149 128 N HN 0.471 nan 8.380 nan 0.000 0.492 129 L N 2.088 122.896 121.223 -0.690 0.000 2.385 129 L HA 0.583 4.923 4.340 0.000 0.000 0.273 129 L C -1.415 175.105 176.870 -0.584 0.000 0.990 129 L CA -0.708 53.845 54.840 -0.478 0.000 0.821 129 L CB 1.828 43.770 42.059 -0.194 0.000 1.279 129 L HN 0.441 nan 8.230 nan 0.000 0.412 130 W N 6.643 127.781 121.300 -0.269 0.000 2.554 130 W HA 0.342 5.002 4.660 0.000 0.000 0.324 130 W C -1.182 175.184 176.519 -0.256 0.000 1.018 130 W CA -0.895 56.332 57.345 -0.196 0.000 1.243 130 W CB 2.091 31.475 29.460 -0.127 0.000 1.345 130 W HN 0.209 nan 8.180 nan 0.000 0.441 131 L N 5.760 126.968 121.223 -0.025 0.000 2.276 131 L HA 0.337 4.678 4.340 0.000 0.000 0.286 131 L C 0.400 177.246 176.870 -0.040 0.000 1.024 131 L CA 0.029 54.785 54.840 -0.140 0.000 0.826 131 L CB 0.326 42.287 42.059 -0.165 0.000 1.211 131 L HN 0.446 nan 8.230 nan 0.000 0.422 132 D N 4.671 125.025 120.400 -0.076 0.000 2.708 132 D HA -0.207 4.433 4.640 0.000 0.000 0.236 132 D C 1.171 177.535 176.300 0.107 0.000 1.146 132 D CA 1.405 55.441 54.000 0.061 0.000 0.662 132 D CB -1.017 39.830 40.800 0.077 0.000 1.059 132 D HN 1.194 nan 8.370 nan 0.000 0.428 133 G N -0.620 108.257 108.800 0.128 0.000 2.320 133 G HA2 -0.383 3.577 3.960 0.000 0.000 0.242 133 G HA3 -0.383 3.577 3.960 0.000 0.000 0.242 133 G C 0.422 175.489 174.900 0.278 0.000 1.033 133 G CA 0.627 45.832 45.100 0.174 0.000 0.620 133 G HN 0.470 nan 8.290 nan 0.000 0.517 134 K N 1.458 121.973 120.400 0.193 0.000 2.312 134 K HA 0.407 4.727 4.320 0.000 0.000 0.287 134 K C 0.554 177.222 176.600 0.112 0.000 1.062 134 K CA -0.291 56.089 56.287 0.155 0.000 0.934 134 K CB 1.060 33.608 32.500 0.081 0.000 1.027 134 K HN 0.456 nan 8.250 nan 0.000 0.478 135 Q N 2.811 122.636 119.800 0.043 0.000 2.337 135 Q HA 0.004 4.344 4.340 0.000 0.000 0.270 135 Q C -0.850 175.040 176.000 -0.183 0.000 1.002 135 Q CA 0.491 56.131 55.803 -0.272 0.000 0.888 135 Q CB 0.532 29.111 28.738 -0.264 0.000 1.222 135 Q HN 0.510 nan 8.270 nan 0.000 0.400 136 N N 2.061 120.624 118.700 -0.229 0.000 2.258 136 N HA 0.253 4.994 4.740 0.000 0.000 0.299 136 N C -1.467 173.968 175.510 -0.124 0.000 1.047 136 N CA -0.595 52.397 53.050 -0.096 0.000 0.814 136 N CB 1.941 40.443 38.487 0.025 0.000 1.413 136 N HN 0.517 nan 8.380 nan 0.000 0.478 137 T N 1.385 115.891 114.554 -0.080 0.000 2.779 137 T HA 0.172 4.522 4.350 0.000 0.000 0.296 137 T C 0.263 174.928 174.700 -0.058 0.000 0.938 137 T CA -0.217 61.828 62.100 -0.092 0.000 1.119 137 T CB 0.659 69.484 68.868 -0.072 0.000 0.891 137 T HN 0.080 nan 8.240 nan 0.000 0.526 138 V N 7.019 126.863 119.914 -0.118 0.000 2.370 138 V HA 0.300 4.420 4.120 0.000 0.000 0.283 138 V C -1.937 174.030 176.094 -0.211 0.000 1.023 138 V CA -2.059 60.128 62.300 -0.189 0.000 0.857 138 V CB 0.996 32.657 31.823 -0.269 0.000 0.985 138 V HN 0.723 nan 8.190 nan 0.000 0.443 139 P HA 0.095 nan 4.420 nan 0.000 0.266 139 P C 0.966 178.165 177.300 -0.168 0.000 1.193 139 P CA 0.033 63.041 63.100 -0.153 0.000 0.770 139 P CB 0.669 32.294 31.700 -0.125 0.000 0.836 140 L N 1.789 122.945 121.223 -0.111 0.000 2.291 140 L HA -0.148 4.192 4.340 0.000 0.000 0.214 140 L C 1.520 178.343 176.870 -0.078 0.000 1.120 140 L CA 1.410 56.195 54.840 -0.092 0.000 0.799 140 L CB -0.371 41.650 42.059 -0.064 0.000 0.925 140 L HN 0.509 nan 8.230 nan 0.000 0.446 141 E N -2.082 118.075 120.200 -0.071 0.000 2.476 141 E HA -0.030 4.321 4.350 0.000 0.000 0.191 141 E C 1.493 178.060 176.600 -0.055 0.000 1.064 141 E CA 0.320 56.692 56.400 -0.046 0.000 0.866 141 E CB -0.182 29.503 29.700 -0.025 0.000 0.952 141 E HN 0.156 nan 8.360 nan 0.000 0.492 142 T N 0.255 114.739 114.554 -0.116 0.000 2.674 142 T HA -0.055 4.295 4.350 0.000 0.000 0.265 142 T C 0.674 175.338 174.700 -0.060 0.000 1.039 142 T CA 0.932 62.944 62.100 -0.147 0.000 1.150 142 T CB 0.081 68.715 68.868 -0.390 0.000 0.864 142 T HN 0.041 nan 8.240 nan 0.000 0.427 143 V N 3.379 123.259 119.914 -0.057 0.000 2.407 143 V HA 0.445 4.565 4.120 0.000 0.000 0.291 143 V C -0.354 175.734 176.094 -0.011 0.000 1.018 143 V CA -0.891 61.403 62.300 -0.010 0.000 0.842 143 V CB 1.380 33.204 31.823 0.001 0.000 0.996 143 V HN 0.421 nan 8.190 nan 0.000 0.426 144 K N 2.213 122.612 120.400 -0.002 0.000 2.480 144 K HA 0.911 5.231 4.320 0.000 0.000 0.258 144 K C -1.062 175.527 176.600 -0.019 0.000 0.990 144 K CA -0.763 55.520 56.287 -0.006 0.000 0.857 144 K CB 2.746 35.248 32.500 0.003 0.000 1.384 144 K HN 0.451 nan 8.250 nan 0.000 0.446 145 T N -0.429 114.114 114.554 -0.018 0.000 2.840 145 T HA 0.313 4.663 4.350 0.000 0.000 0.317 145 T C -1.039 173.655 174.700 -0.009 0.000 1.401 145 T CA -0.653 61.429 62.100 -0.030 0.000 1.028 145 T CB 1.535 70.360 68.868 -0.071 0.000 1.317 145 T HN 0.773 nan 8.240 nan 0.000 0.495 146 N N 0.642 119.342 118.700 -0.000 0.000 2.205 146 N HA 0.263 5.003 4.740 0.000 0.000 0.201 146 N C -0.374 175.134 175.510 -0.004 0.000 1.128 146 N CA -0.112 52.941 53.050 0.006 0.000 0.867 146 N CB 0.532 39.033 38.487 0.022 0.000 0.996 146 N HN 0.322 nan 8.380 nan 0.000 0.503 147 K N 0.480 120.873 120.400 -0.012 0.000 2.130 147 K HA 0.289 4.610 4.320 0.000 0.000 0.268 147 K C 0.421 177.013 176.600 -0.013 0.000 0.983 147 K CA -0.436 55.842 56.287 -0.014 0.000 0.893 147 K CB 1.866 34.356 32.500 -0.016 0.000 1.066 147 K HN -0.033 nan 8.250 nan 0.000 0.450 148 K N 0.786 121.180 120.400 -0.010 0.000 2.021 148 K HA 0.012 4.332 4.320 0.000 0.000 0.205 148 K C 0.270 176.870 176.600 0.001 0.000 1.047 148 K CA 0.832 57.117 56.287 -0.004 0.000 0.943 148 K CB 0.134 32.632 32.500 -0.003 0.000 0.725 148 K HN 0.441 nan 8.250 nan 0.000 0.439 149 N N 1.426 120.130 118.700 0.007 0.000 2.437 149 N HA 0.144 4.884 4.740 0.000 0.000 0.259 149 N C -1.441 174.073 175.510 0.006 0.000 0.983 149 N CA -0.065 52.994 53.050 0.015 0.000 0.937 149 N CB 2.140 40.649 38.487 0.036 0.000 1.122 149 N HN -0.137 nan 8.380 nan 0.000 0.499 150 V N 2.268 122.173 119.914 -0.015 0.000 2.680 150 V HA 0.442 4.563 4.120 0.000 0.000 0.309 150 V C 0.329 176.386 176.094 -0.060 0.000 1.052 150 V CA -0.579 61.693 62.300 -0.047 0.000 0.908 150 V CB 1.843 33.620 31.823 -0.077 0.000 1.001 150 V HN 0.785 nan 8.190 nan 0.000 0.431 151 T N 3.214 117.725 114.554 -0.072 0.000 2.926 151 T HA 0.195 4.545 4.350 0.000 0.000 0.307 151 T C 1.166 175.770 174.700 -0.160 0.000 1.059 151 T CA 0.092 62.147 62.100 -0.076 0.000 1.122 151 T CB 1.285 70.118 68.868 -0.058 0.000 0.972 151 T HN 0.530 nan 8.240 nan 0.000 0.545 152 V N 2.150 121.952 119.914 -0.186 0.000 2.490 152 V HA -0.185 3.935 4.120 0.000 0.000 0.250 152 V C 2.989 178.900 176.094 -0.305 0.000 1.061 152 V CA 2.140 64.196 62.300 -0.408 0.000 1.064 152 V CB -1.063 30.486 31.823 -0.456 0.000 0.670 152 V HN 1.041 nan 8.190 nan 0.000 0.461 153 Q N 0.255 119.921 119.800 -0.224 0.000 2.061 153 Q HA -0.313 4.027 4.340 0.000 0.000 0.204 153 Q C 2.315 178.167 176.000 -0.247 0.000 0.984 153 Q CA 2.427 57.962 55.803 -0.446 0.000 0.846 153 Q CB -0.201 28.146 28.738 -0.651 0.000 0.902 153 Q HN 0.787 nan 8.270 nan 0.000 0.421 154 E N -0.074 119.975 120.200 -0.253 0.000 2.085 154 E HA -0.222 4.128 4.350 0.000 0.000 0.194 154 E C 2.012 178.435 176.600 -0.295 0.000 0.994 154 E CA 1.445 57.563 56.400 -0.470 0.000 0.801 154 E CB -0.155 29.126 29.700 -0.698 0.000 0.743 154 E HN 0.473 nan 8.360 nan 0.000 0.453 155 L N 0.492 121.615 121.223 -0.167 0.000 2.072 155 L HA -0.130 4.210 4.340 0.000 0.000 0.205 155 L C 2.474 179.464 176.870 0.200 0.000 1.079 155 L CA 1.165 56.012 54.840 0.012 0.000 0.752 155 L CB -0.454 41.646 42.059 0.067 0.000 0.906 155 L HN 0.192 nan 8.230 nan 0.000 0.436 156 D N 0.530 121.071 120.400 0.234 0.000 2.117 156 D HA -0.165 4.475 4.640 0.000 0.000 0.197 156 D C 2.343 178.863 176.300 0.366 0.000 0.987 156 D CA 1.222 55.485 54.000 0.438 0.000 0.829 156 D CB -0.019 41.111 40.800 0.550 0.000 0.961 156 D HN 0.161 nan 8.370 nan 0.000 0.460 157 L N -0.007 121.420 121.223 0.340 0.000 2.042 157 L HA -0.211 4.129 4.340 0.000 0.000 0.210 157 L C 2.640 179.716 176.870 0.344 0.000 1.076 157 L CA 1.238 56.334 54.840 0.426 0.000 0.749 157 L CB -0.356 41.916 42.059 0.354 0.000 0.893 157 L HN 0.135 nan 8.230 nan 0.000 0.432 158 Q N -0.629 119.322 119.800 0.251 0.000 2.049 158 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 158 Q C 2.480 178.597 176.000 0.194 0.000 0.971 158 Q CA 1.383 57.311 55.803 0.207 0.000 0.833 158 Q CB -0.261 28.561 28.738 0.139 0.000 0.896 158 Q HN 0.544 nan 8.270 nan 0.000 0.434 159 A N 1.724 124.651 122.820 0.179 0.000 1.865 159 A HA -0.227 4.093 4.320 0.000 0.000 0.217 159 A C 2.036 179.715 177.584 0.159 0.000 1.191 159 A CA 1.506 53.632 52.037 0.149 0.000 0.623 159 A CB -0.518 18.552 19.000 0.117 0.000 0.826 159 A HN 0.216 nan 8.150 nan 0.000 0.444 160 R N -0.946 119.628 120.500 0.123 0.000 2.152 160 R HA -0.121 4.219 4.340 0.000 0.000 0.232 160 R C 2.419 178.786 176.300 0.112 0.000 1.117 160 R CA 1.341 57.451 56.100 0.018 0.000 0.981 160 R CB -0.347 29.804 30.300 -0.248 0.000 0.870 160 R HN 0.672 nan 8.270 nan 0.000 0.451 161 R N 0.253 120.889 120.500 0.227 0.000 2.075 161 R HA -0.190 4.151 4.340 0.000 0.000 0.232 161 R C 2.085 178.492 176.300 0.179 0.000 1.126 161 R CA 1.320 57.570 56.100 0.249 0.000 0.963 161 R CB -0.401 30.066 30.300 0.279 0.000 0.858 161 R HN 0.196 nan 8.270 nan 0.000 0.435 162 Y N 1.320 121.655 120.300 0.059 0.000 2.181 162 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 162 Y C 1.787 177.672 175.900 -0.026 0.000 1.146 162 Y CA 1.708 59.815 58.100 0.012 0.000 1.164 162 Y CB -0.227 38.241 38.460 0.012 0.000 0.982 162 Y HN 0.036 nan 8.280 nan 0.000 0.515 163 L N -0.026 121.205 121.223 0.014 0.000 2.127 163 L HA -0.230 4.110 4.340 0.000 0.000 0.211 163 L C 2.466 179.229 176.870 -0.179 0.000 1.089 163 L CA 1.637 56.452 54.840 -0.042 0.000 0.757 163 L CB -0.618 41.414 42.059 -0.046 0.000 0.899 163 L HN 0.270 nan 8.230 nan 0.000 0.434 164 Q N 0.692 120.364 119.800 -0.213 0.000 2.020 164 Q HA -0.185 4.155 4.340 0.000 0.000 0.198 164 Q C 1.989 177.742 176.000 -0.411 0.000 0.974 164 Q CA 1.666 57.271 55.803 -0.330 0.000 0.829 164 Q CB -0.020 28.505 28.738 -0.355 0.000 0.894 164 Q HN 0.413 nan 8.270 nan 0.000 0.433 165 E N -0.175 119.819 120.200 -0.344 0.000 2.038 165 E HA -0.202 4.149 4.350 0.000 0.000 0.195 165 E C 1.994 178.359 176.600 -0.392 0.000 1.000 165 E CA 1.171 57.393 56.400 -0.297 0.000 0.803 165 E CB -0.037 29.577 29.700 -0.142 0.000 0.750 165 E HN 0.106 nan 8.360 nan 0.000 0.448 166 K N 0.032 120.057 120.400 -0.625 0.000 2.007 166 K HA -0.074 4.246 4.320 0.000 0.000 0.206 166 K C 1.546 177.655 176.600 -0.818 0.000 1.047 166 K CA 1.280 57.042 56.287 -0.875 0.000 0.937 166 K CB 0.024 31.618 32.500 -1.511 0.000 0.718 166 K HN 0.242 nan 8.250 nan 0.000 0.438 167 Y N 0.982 121.103 120.300 -0.298 0.000 2.507 167 Y HA 0.209 4.759 4.550 0.000 0.000 0.254 167 Y C -0.069 175.725 175.900 -0.176 0.000 1.171 167 Y CA -0.577 57.402 58.100 -0.202 0.000 1.238 167 Y CB 0.074 38.425 38.460 -0.182 0.000 1.148 167 Y HN 0.111 nan 8.280 nan 0.000 0.525 168 N N 0.973 119.592 118.700 -0.135 0.000 2.714 168 N HA -0.241 4.499 4.740 0.000 0.000 0.252 168 N C 1.079 176.535 175.510 -0.090 0.000 1.014 168 N CA 0.693 53.662 53.050 -0.136 0.000 0.735 168 N CB -1.058 37.396 38.487 -0.054 0.000 0.924 168 N HN 0.405 nan 8.380 nan 0.000 0.540 169 L N -0.146 120.969 121.223 -0.181 0.000 2.034 169 L HA -0.198 4.142 4.340 0.000 0.000 0.217 169 L C 1.353 178.086 176.870 -0.229 0.000 1.077 169 L CA 2.080 56.739 54.840 -0.301 0.000 0.769 169 L CB -0.376 41.273 42.059 -0.683 0.000 0.890 169 L HN 0.459 nan 8.230 nan 0.000 0.435 170 Y N -1.386 118.941 120.300 0.044 0.000 2.708 170 Y HA 0.271 4.821 4.550 0.000 0.000 0.287 170 Y C 0.497 176.441 175.900 0.073 0.000 1.145 170 Y CA -1.138 57.024 58.100 0.104 0.000 1.249 170 Y CB -0.170 38.337 38.460 0.077 0.000 1.152 170 Y HN 0.158 nan 8.280 nan 0.000 0.532 171 N N 0.683 119.478 118.700 0.158 0.000 2.515 171 N HA 0.129 4.869 4.740 0.000 0.000 0.279 171 N C -0.039 175.573 175.510 0.170 0.000 1.164 171 N CA -0.247 52.875 53.050 0.121 0.000 0.982 171 N CB 0.970 39.513 38.487 0.094 0.000 1.170 171 N HN 0.163 nan 8.380 nan 0.000 0.474 172 S N 0.113 115.927 115.700 0.190 0.000 2.589 172 S HA 0.109 4.579 4.470 0.000 0.000 0.265 172 S C 0.542 175.247 174.600 0.175 0.000 1.342 172 S CA -0.451 57.858 58.200 0.183 0.000 1.005 172 S CB 0.668 63.999 63.200 0.218 0.000 0.909 172 S HN 0.403 nan 8.310 nan 0.000 0.555 173 D N 0.991 121.453 120.400 0.104 0.000 2.133 173 D HA -0.118 4.522 4.640 0.000 0.000 0.195 173 D C 2.085 178.420 176.300 0.057 0.000 0.997 173 D CA 1.149 55.188 54.000 0.065 0.000 0.840 173 D CB -0.824 39.992 40.800 0.026 0.000 0.947 173 D HN 0.371 nan 8.370 nan 0.000 0.452 174 V N 0.435 120.377 119.914 0.048 0.000 2.277 174 V HA -0.264 3.856 4.120 0.000 0.000 0.253 174 V C 1.483 177.486 176.094 -0.151 0.000 1.067 174 V CA 1.374 63.633 62.300 -0.069 0.000 1.047 174 V CB -0.551 31.222 31.823 -0.083 0.000 0.649 174 V HN 0.133 nan 8.190 nan 0.000 0.447 175 F N 0.602 120.566 119.950 0.022 0.000 2.949 175 F HA 0.242 4.769 4.527 0.000 0.000 0.291 175 F C 0.776 176.584 175.800 0.012 0.000 1.214 175 F CA -0.302 57.711 58.000 0.021 0.000 1.381 175 F CB -0.815 38.204 39.000 0.032 0.000 1.066 175 F HN 0.228 nan 8.300 nan 0.000 0.520 176 D N -0.984 119.486 120.400 0.116 0.000 2.945 176 D HA -0.173 4.467 4.640 0.000 0.000 0.225 176 D C 0.717 177.065 176.300 0.079 0.000 1.158 176 D CA 0.960 55.006 54.000 0.077 0.000 0.805 176 D CB -1.433 39.406 40.800 0.064 0.000 1.098 176 D HN 0.506 nan 8.370 nan 0.000 0.426 177 G N 0.376 109.236 108.800 0.099 0.000 2.663 177 G HA2 0.306 4.266 3.960 0.000 0.000 0.320 177 G HA3 0.306 4.266 3.960 0.000 0.000 0.320 177 G C 0.950 175.893 174.900 0.072 0.000 0.937 177 G CA -0.528 44.626 45.100 0.090 0.000 1.332 177 G HN 0.069 nan 8.290 nan 0.000 0.461 178 K N 1.254 121.692 120.400 0.064 0.000 2.361 178 K HA 0.087 4.408 4.320 0.000 0.000 0.196 178 K C 0.937 177.564 176.600 0.045 0.000 1.039 178 K CA -0.001 56.315 56.287 0.048 0.000 1.001 178 K CB 0.531 33.059 32.500 0.047 0.000 0.795 178 K HN 0.381 nan 8.250 nan 0.000 0.495 179 V N 2.322 122.275 119.914 0.065 0.000 2.637 179 V HA -0.018 4.102 4.120 0.000 0.000 0.296 179 V C 0.857 176.997 176.094 0.076 0.000 1.046 179 V CA 0.255 62.604 62.300 0.081 0.000 1.066 179 V CB 1.399 33.275 31.823 0.088 0.000 0.968 179 V HN 0.245 nan 8.190 nan 0.000 0.483 180 Q N 3.211 123.031 119.800 0.034 0.000 2.369 180 Q HA 0.321 4.662 4.340 0.000 0.000 0.254 180 Q C 0.439 176.331 176.000 -0.181 0.000 0.858 180 Q CA 0.441 56.148 55.803 -0.160 0.000 0.961 180 Q CB 1.122 29.807 28.738 -0.088 0.000 1.119 180 Q HN 0.663 nan 8.270 nan 0.000 0.538 181 R N -0.767 119.841 120.500 0.180 0.000 2.725 181 R HA 0.737 5.077 4.340 0.000 0.000 0.277 181 R C -0.661 175.934 176.300 0.492 0.000 0.987 181 R CA -0.479 55.833 56.100 0.352 0.000 0.901 181 R CB 2.226 32.664 30.300 0.231 0.000 1.207 181 R HN 0.088 nan 8.270 nan 0.000 0.463 182 G N 1.204 110.278 108.800 0.456 0.000 2.667 182 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 182 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 182 G C -2.361 172.656 174.900 0.195 0.000 1.467 182 G CA -0.518 44.734 45.100 0.254 0.000 0.852 182 G HN 0.380 nan 8.290 nan 0.000 0.521 183 L N 1.054 122.379 121.223 0.170 0.000 2.455 183 L HA 0.874 5.214 4.340 0.000 0.000 0.264 183 L C -1.353 175.582 176.870 0.108 0.000 0.968 183 L CA -0.893 54.045 54.840 0.164 0.000 0.827 183 L CB 2.030 44.216 42.059 0.211 0.000 1.317 183 L HN 0.686 nan 8.230 nan 0.000 0.407 184 I N 4.806 125.398 120.570 0.037 0.000 2.433 184 I HA 0.701 4.872 4.170 0.000 0.000 0.292 184 I C -1.461 174.496 176.117 -0.267 0.000 1.001 184 I CA -0.668 60.541 61.300 -0.152 0.000 1.119 184 I CB 1.791 39.666 38.000 -0.209 0.000 1.289 184 I HN 0.436 nan 8.210 nan 0.000 0.438 185 V N 7.822 127.514 119.914 -0.370 0.000 2.487 185 V HA 0.398 4.518 4.120 0.000 0.000 0.298 185 V C -0.845 174.935 176.094 -0.523 0.000 1.028 185 V CA -0.414 61.708 62.300 -0.297 0.000 0.860 185 V CB 1.553 33.359 31.823 -0.028 0.000 0.991 185 V HN 0.476 nan 8.190 nan 0.000 0.427 186 F N 3.579 123.446 119.950 -0.139 0.000 2.303 186 F HA 0.667 5.194 4.527 0.000 0.000 0.368 186 F C 0.748 176.448 175.800 -0.167 0.000 1.105 186 F CA -0.453 57.454 58.000 -0.154 0.000 1.153 186 F CB 1.085 39.993 39.000 -0.154 0.000 1.362 186 F HN 0.522 nan 8.300 nan 0.000 0.511 187 A N 2.693 125.411 122.820 -0.170 0.000 2.276 187 A HA 0.664 4.984 4.320 0.000 0.000 0.300 187 A C 0.177 177.661 177.584 -0.168 0.000 1.235 187 A CA -0.420 51.481 52.037 -0.226 0.000 0.867 187 A CB 0.009 18.730 19.000 -0.464 0.000 1.137 187 A HN 0.650 nan 8.150 nan 0.000 0.527 188 T N -0.140 114.388 114.554 -0.044 0.000 2.940 188 T HA 0.526 4.876 4.350 0.000 0.000 0.288 188 T C 1.086 175.803 174.700 0.028 0.000 1.033 188 T CA -0.016 62.086 62.100 0.004 0.000 1.033 188 T CB 1.553 70.430 68.868 0.017 0.000 1.079 188 T HN 0.712 nan 8.240 nan 0.000 0.496 189 S N -0.194 115.533 115.700 0.045 0.000 2.470 189 S HA -0.019 4.451 4.470 0.000 0.000 0.222 189 S C 1.739 176.361 174.600 0.037 0.000 1.024 189 S CA 0.513 58.744 58.200 0.051 0.000 0.931 189 S CB -0.799 62.436 63.200 0.057 0.000 0.791 189 S HN 0.936 nan 8.310 nan 0.000 0.513 190 T N 0.570 115.142 114.554 0.031 0.000 3.122 190 T HA 0.299 4.649 4.350 0.000 0.000 0.250 190 T C 0.198 174.912 174.700 0.024 0.000 1.067 190 T CA -0.273 61.842 62.100 0.026 0.000 0.966 190 T CB -0.411 68.471 68.868 0.023 0.000 1.002 190 T HN 0.737 nan 8.240 nan 0.000 0.542 191 E N -0.047 120.167 120.200 0.024 0.000 2.439 191 E HA 0.460 4.810 4.350 0.000 0.000 0.279 191 E C -3.401 173.213 176.600 0.023 0.000 1.077 191 E CA -2.187 54.227 56.400 0.023 0.000 0.849 191 E CB -0.038 29.676 29.700 0.023 0.000 1.408 191 E HN -0.020 nan 8.360 nan 0.000 0.457 192 P HA 0.196 nan 4.420 nan 0.000 0.274 192 P C -0.641 176.673 177.300 0.023 0.000 1.231 192 P CA -0.286 62.828 63.100 0.023 0.000 0.790 192 P CB 0.764 32.478 31.700 0.024 0.000 0.951 193 S N 0.252 115.964 115.700 0.021 0.000 2.573 193 S HA 0.185 4.656 4.470 0.000 0.000 0.277 193 S C 0.005 174.622 174.600 0.028 0.000 1.346 193 S CA -0.381 57.832 58.200 0.021 0.000 1.034 193 S CB 0.167 63.376 63.200 0.014 0.000 0.879 193 S HN 0.170 nan 8.310 nan 0.000 0.528 194 V N 3.724 123.661 119.914 0.039 0.000 2.409 194 V HA 0.447 4.567 4.120 0.000 0.000 0.291 194 V C -0.461 175.637 176.094 0.007 0.000 1.020 194 V CA -0.878 61.421 62.300 -0.001 0.000 0.848 194 V CB 1.017 32.797 31.823 -0.073 0.000 0.990 194 V HN 1.011 nan 8.190 nan 0.000 0.430 195 N N 3.320 121.996 118.700 -0.040 0.000 2.310 195 N HA 0.619 5.359 4.740 0.000 0.000 0.292 195 N C -1.521 174.054 175.510 0.109 0.000 1.049 195 N CA -0.896 52.144 53.050 -0.018 0.000 0.849 195 N CB 1.565 40.071 38.487 0.030 0.000 1.532 195 N HN 0.515 nan 8.380 nan 0.000 0.479 196 Y N -0.405 120.006 120.300 0.185 0.000 2.377 196 Y HA 0.284 4.835 4.550 0.000 0.000 0.339 196 Y C -0.156 175.793 175.900 0.082 0.000 1.011 196 Y CA -1.366 56.814 58.100 0.133 0.000 1.093 196 Y CB 1.627 40.193 38.460 0.175 0.000 1.201 196 Y HN 0.528 nan 8.280 nan 0.000 0.455 197 D N 3.417 123.958 120.400 0.235 0.000 2.343 197 D HA 0.051 4.692 4.640 0.000 0.000 0.255 197 D C 0.694 177.058 176.300 0.106 0.000 1.187 197 D CA 0.267 54.361 54.000 0.158 0.000 0.875 197 D CB 1.179 42.060 40.800 0.136 0.000 1.136 197 D HN 0.658 nan 8.370 nan 0.000 0.469 198 L N 3.183 124.426 121.223 0.034 0.000 2.261 198 L HA -0.134 4.207 4.340 0.000 0.000 0.216 198 L C 1.144 177.827 176.870 -0.313 0.000 1.114 198 L CA 0.836 55.576 54.840 -0.167 0.000 0.777 198 L CB -0.260 41.589 42.059 -0.350 0.000 0.910 198 L HN 0.429 nan 8.230 nan 0.000 0.440 199 F N -1.632 118.409 119.950 0.152 0.000 2.735 199 F HA 0.274 4.801 4.527 0.000 0.000 0.304 199 F C 1.665 177.497 175.800 0.054 0.000 1.119 199 F CA -0.310 57.766 58.000 0.127 0.000 1.280 199 F CB 0.469 39.540 39.000 0.118 0.000 0.994 199 F HN -0.139 nan 8.300 nan 0.000 0.520 200 G N 0.427 109.309 108.800 0.135 0.000 3.371 200 G HA2 0.409 4.370 3.960 0.000 0.000 0.248 200 G HA3 0.409 4.370 3.960 0.000 0.000 0.248 200 G C 0.599 175.495 174.900 -0.007 0.000 1.161 200 G CA 0.081 45.223 45.100 0.070 0.000 0.796 200 G HN 0.296 nan 8.290 nan 0.000 0.539 201 A N 0.153 122.956 122.820 -0.029 0.000 2.425 201 A HA 0.521 4.841 4.320 0.000 0.000 0.242 201 A C 0.358 177.898 177.584 -0.073 0.000 1.077 201 A CA -0.109 51.874 52.037 -0.090 0.000 0.781 201 A CB 0.441 19.379 19.000 -0.104 0.000 1.020 201 A HN 0.322 nan 8.150 nan 0.000 0.494 202 Q N 0.531 120.272 119.800 -0.099 0.000 2.241 202 Q HA 0.512 4.853 4.340 0.000 0.000 0.254 202 Q C 0.546 176.499 176.000 -0.078 0.000 0.917 202 Q CA 0.556 56.313 55.803 -0.077 0.000 0.919 202 Q CB 1.462 30.151 28.738 -0.081 0.000 1.237 202 Q HN 1.695 nan 8.270 nan 0.000 0.434 203 G N 1.870 110.633 108.800 -0.062 0.000 2.681 203 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 203 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 203 G C -0.023 174.799 174.900 -0.130 0.000 1.353 203 G CA -0.061 44.998 45.100 -0.068 0.000 0.872 203 G HN 0.617 nan 8.290 nan 0.000 0.557 204 Q N -1.197 118.472 119.800 -0.218 0.000 2.322 204 Q HA 0.307 4.647 4.340 0.000 0.000 0.250 204 Q C 0.096 175.689 176.000 -0.678 0.000 0.853 204 Q CA 0.312 55.836 55.803 -0.465 0.000 0.951 204 Q CB 1.176 29.497 28.738 -0.695 0.000 1.114 204 Q HN 0.553 nan 8.270 nan 0.000 0.523 205 Y N -0.864 119.408 120.300 -0.047 0.000 2.602 205 Y HA 0.228 4.778 4.550 0.000 0.000 0.330 205 Y C 1.539 177.375 175.900 -0.107 0.000 1.114 205 Y CA -0.749 57.316 58.100 -0.058 0.000 1.182 205 Y CB 1.319 39.798 38.460 0.032 0.000 1.305 205 Y HN -0.164 nan 8.280 nan 0.000 0.502 206 S N 0.743 116.471 115.700 0.047 0.000 2.383 206 S HA -0.230 4.240 4.470 0.000 0.000 0.229 206 S C 1.742 176.089 174.600 -0.422 0.000 1.030 206 S CA 1.657 59.771 58.200 -0.143 0.000 1.002 206 S CB -0.457 62.696 63.200 -0.079 0.000 0.829 206 S HN 0.837 nan 8.310 nan 0.000 0.467 207 N N 1.669 120.042 118.700 -0.545 0.000 2.364 207 N HA -0.131 4.609 4.740 0.000 0.000 0.183 207 N C 1.373 176.811 175.510 -0.121 0.000 1.022 207 N CA 1.840 54.520 53.050 -0.617 0.000 0.883 207 N CB -0.691 37.602 38.487 -0.323 0.000 0.965 207 N HN 0.632 nan 8.380 nan 0.000 0.438 208 T N -2.311 112.191 114.554 -0.087 0.000 2.999 208 T HA 0.278 4.628 4.350 0.000 0.000 0.247 208 T C 2.123 176.728 174.700 -0.160 0.000 1.012 208 T CA -0.293 61.752 62.100 -0.091 0.000 1.048 208 T CB -0.385 68.464 68.868 -0.031 0.000 1.020 208 T HN 0.029 nan 8.240 nan 0.000 0.478 209 L N 0.588 121.726 121.223 -0.142 0.000 2.141 209 L HA 0.195 4.535 4.340 0.000 0.000 0.209 209 L C 2.279 179.024 176.870 -0.208 0.000 1.094 209 L CA 1.076 55.822 54.840 -0.158 0.000 0.763 209 L CB -0.498 41.485 42.059 -0.127 0.000 0.908 209 L HN 0.236 nan 8.230 nan 0.000 0.437 210 L N -0.758 120.365 121.223 -0.166 0.000 2.599 210 L HA 0.019 4.359 4.340 0.000 0.000 0.230 210 L C 2.316 178.896 176.870 -0.483 0.000 1.141 210 L CA 0.047 54.821 54.840 -0.110 0.000 0.877 210 L CB -0.326 41.915 42.059 0.303 0.000 1.009 210 L HN 0.179 nan 8.230 nan 0.000 0.447 211 R N 0.822 120.877 120.500 -0.740 0.000 2.241 211 R HA -0.113 4.227 4.340 0.000 0.000 0.224 211 R C 2.119 178.069 176.300 -0.584 0.000 1.101 211 R CA 1.221 56.731 56.100 -0.983 0.000 0.995 211 R CB -0.457 29.474 30.300 -0.615 0.000 0.870 211 R HN 0.543 nan 8.270 nan 0.000 0.463 212 I N -3.050 117.182 120.570 -0.564 0.000 2.700 212 I HA -0.212 3.959 4.170 0.000 0.000 0.261 212 I C 0.975 176.847 176.117 -0.408 0.000 1.219 212 I CA 1.457 62.420 61.300 -0.562 0.000 1.463 212 I CB -0.356 37.122 38.000 -0.869 0.000 1.092 212 I HN 0.020 nan 8.210 nan 0.000 0.452 213 Y N 0.421 120.643 120.300 -0.131 0.000 2.458 213 Y HA 0.279 4.829 4.550 0.000 0.000 0.256 213 Y C 2.456 178.391 175.900 0.059 0.000 1.159 213 Y CA -0.473 57.632 58.100 0.009 0.000 1.261 213 Y CB -0.038 38.466 38.460 0.074 0.000 1.119 213 Y HN 0.045 nan 8.280 nan 0.000 0.524 214 R N 1.431 122.005 120.500 0.123 0.000 2.193 214 R HA -0.155 4.185 4.340 0.000 0.000 0.229 214 R C 1.031 177.456 176.300 0.208 0.000 1.110 214 R CA 1.743 57.954 56.100 0.184 0.000 0.988 214 R CB -0.172 30.184 30.300 0.094 0.000 0.871 214 R HN 0.491 nan 8.270 nan 0.000 0.458 215 D N -0.941 119.565 120.400 0.176 0.000 2.363 215 D HA -0.142 4.498 4.640 0.000 0.000 0.220 215 D C 0.276 176.720 176.300 0.242 0.000 0.994 215 D CA 0.306 54.423 54.000 0.196 0.000 0.890 215 D CB -0.663 40.227 40.800 0.151 0.000 0.906 215 D HN 0.106 nan 8.370 nan 0.000 0.530 216 N N -0.491 118.360 118.700 0.251 0.000 2.708 216 N HA -0.258 4.482 4.740 0.000 0.000 0.249 216 N C -0.786 174.836 175.510 0.186 0.000 1.097 216 N CA 0.777 53.971 53.050 0.239 0.000 0.710 216 N CB -1.041 37.667 38.487 0.370 0.000 1.032 216 N HN 0.201 nan 8.380 nan 0.000 0.551 217 K N 0.270 120.770 120.400 0.166 0.000 2.491 217 K HA 0.086 4.406 4.320 0.000 0.000 0.279 217 K C -0.581 176.057 176.600 0.065 0.000 1.026 217 K CA 0.750 57.107 56.287 0.116 0.000 1.070 217 K CB 0.227 32.793 32.500 0.111 0.000 0.887 217 K HN 0.187 nan 8.250 nan 0.000 0.481 218 T N 5.538 120.129 114.554 0.061 0.000 2.856 218 T HA 0.662 5.012 4.350 0.000 0.000 0.283 218 T C -0.429 174.280 174.700 0.014 0.000 1.008 218 T CA -0.735 61.387 62.100 0.036 0.000 0.997 218 T CB 0.445 69.359 68.868 0.078 0.000 0.992 218 T HN 0.608 nan 8.240 nan 0.000 0.454 219 I N -0.107 120.458 120.570 -0.009 0.000 2.865 219 I HA 0.589 4.759 4.170 0.000 0.000 0.302 219 I C -0.557 175.560 176.117 0.001 0.000 1.140 219 I CA -1.138 60.159 61.300 -0.005 0.000 1.021 219 I CB 2.152 40.140 38.000 -0.020 0.000 1.233 219 I HN 0.359 nan 8.210 nan 0.000 0.427 220 N N 2.649 121.355 118.700 0.011 0.000 2.452 220 N HA 0.038 4.779 4.740 0.000 0.000 0.266 220 N C 1.002 176.520 175.510 0.013 0.000 1.175 220 N CA 0.499 53.557 53.050 0.013 0.000 0.945 220 N CB 1.341 39.839 38.487 0.017 0.000 1.063 220 N HN 0.866 nan 8.380 nan 0.000 0.472 221 S N 2.329 118.033 115.700 0.008 0.000 2.436 221 S HA -0.082 4.388 4.470 0.000 0.000 0.228 221 S C 0.671 175.282 174.600 0.019 0.000 1.014 221 S CA 0.301 58.508 58.200 0.010 0.000 0.950 221 S CB -0.010 63.190 63.200 -0.002 0.000 0.784 221 S HN 0.645 nan 8.310 nan 0.000 0.504 222 E N 2.551 122.760 120.200 0.016 0.000 2.463 222 E HA 0.135 4.485 4.350 0.000 0.000 0.248 222 E C -0.237 176.381 176.600 0.028 0.000 1.106 222 E CA 0.158 56.569 56.400 0.018 0.000 0.946 222 E CB -0.441 29.268 29.700 0.015 0.000 0.971 222 E HN 0.373 nan 8.360 nan 0.000 0.478 223 N N 3.047 121.768 118.700 0.035 0.000 2.753 223 N HA -0.194 4.546 4.740 0.000 0.000 0.252 223 N C -1.526 174.032 175.510 0.080 0.000 1.071 223 N CA 1.415 54.495 53.050 0.051 0.000 0.690 223 N CB -0.946 37.565 38.487 0.041 0.000 0.906 223 N HN 0.574 nan 8.380 nan 0.000 0.552 224 M N -1.202 118.453 119.600 0.092 0.000 2.704 224 M HA 0.744 5.224 4.480 0.000 0.000 0.284 224 M C -0.405 175.990 176.300 0.158 0.000 1.275 224 M CA -0.650 54.711 55.300 0.102 0.000 0.811 224 M CB 2.530 35.156 32.600 0.042 0.000 1.741 224 M HN 0.187 nan 8.290 nan 0.000 0.458 225 H N -0.827 118.259 119.070 0.027 0.000 2.966 225 H HA 0.735 5.291 4.556 0.000 0.000 0.330 225 H C -1.856 173.465 175.328 -0.011 0.000 1.292 225 H CA -1.047 55.002 56.048 0.002 0.000 1.127 225 H CB 1.179 30.933 29.762 -0.013 0.000 1.863 225 H HN 0.831 nan 8.280 nan 0.000 0.543 226 I N 1.307 121.858 120.570 -0.033 0.000 2.474 226 I HA 0.221 4.391 4.170 0.000 0.000 0.294 226 I C -0.797 175.259 176.117 -0.101 0.000 1.005 226 I CA -0.663 60.525 61.300 -0.186 0.000 1.113 226 I CB 1.884 39.761 38.000 -0.206 0.000 1.289 226 I HN 0.393 nan 8.210 nan 0.000 0.436 227 D N 6.856 127.170 120.400 -0.144 0.000 2.362 227 D HA 0.602 5.242 4.640 0.000 0.000 0.247 227 D C -0.585 175.579 176.300 -0.226 0.000 1.050 227 D CA -0.116 53.834 54.000 -0.082 0.000 0.839 227 D CB 2.774 43.623 40.800 0.082 0.000 1.283 227 D HN 0.256 nan 8.370 nan 0.000 0.477 228 I N 2.106 122.501 120.570 -0.292 0.000 2.466 228 I HA 0.264 4.434 4.170 0.000 0.000 0.289 228 I C -1.174 174.773 176.117 -0.284 0.000 1.026 228 I CA -0.860 60.303 61.300 -0.227 0.000 1.078 228 I CB 1.363 39.266 38.000 -0.161 0.000 1.249 228 I HN 0.171 nan 8.210 nan 0.000 0.429 229 Y N 6.458 126.758 120.300 -0.001 0.000 2.326 229 Y HA 0.603 5.153 4.550 0.000 0.000 0.331 229 Y C -0.384 175.314 175.900 -0.337 0.000 0.962 229 Y CA -0.664 57.360 58.100 -0.127 0.000 1.167 229 Y CB 1.365 39.764 38.460 -0.102 0.000 1.148 229 Y HN 0.284 nan 8.280 nan 0.000 0.463 230 L N 4.205 125.200 121.223 -0.379 0.000 2.334 230 L HA 0.625 4.965 4.340 0.000 0.000 0.273 230 L C -1.261 175.253 176.870 -0.594 0.000 1.013 230 L CA -1.097 53.516 54.840 -0.377 0.000 0.816 230 L CB 1.697 43.527 42.059 -0.381 0.000 1.278 230 L HN 0.535 nan 8.230 nan 0.000 0.431 231 Y N -1.130 119.188 120.300 0.030 0.000 2.421 231 Y HA 0.209 4.759 4.550 0.000 0.000 0.339 231 Y C 0.873 176.778 175.900 0.009 0.000 0.996 231 Y CA -0.904 57.210 58.100 0.022 0.000 1.046 231 Y CB 2.191 40.668 38.460 0.028 0.000 1.226 231 Y HN 0.618 nan 8.280 nan 0.000 0.445 232 T N -2.590 112.046 114.554 0.137 0.000 3.169 232 T HA 0.232 4.582 4.350 0.000 0.000 0.250 232 T C 0.316 175.052 174.700 0.060 0.000 1.111 232 T CA 0.396 62.541 62.100 0.074 0.000 1.010 232 T CB -0.357 68.539 68.868 0.046 0.000 0.984 232 T HN 0.513 nan 8.240 nan 0.000 0.537 233 S N 0.000 115.747 115.700 0.078 0.000 2.498 233 S HA 0.000 4.470 4.470 0.000 0.000 0.327 233 S CA 0.000 58.215 58.200 0.025 0.000 1.107 233 S CB 0.000 63.211 63.200 0.019 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517