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 2pbw_1_B DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNcN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE NGc 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.348 176.300 0.080 0.000 0.893 4 R CA 0.000 56.144 56.100 0.074 0.000 0.921 4 R CB 0.000 30.341 30.300 0.068 0.000 0.687 5 T N 4.876 119.466 114.554 0.060 0.000 2.851 5 T HA 0.308 4.658 4.350 0.001 0.000 0.298 5 T C 0.321 175.038 174.700 0.028 0.000 0.977 5 T CA -0.203 61.938 62.100 0.068 0.000 1.126 5 T CB 0.296 69.191 68.868 0.046 0.000 0.916 5 T HN 0.244 nan 8.240 nan 0.000 0.529 6 L N 3.867 125.095 121.223 0.009 0.000 2.350 6 L HA 0.391 4.731 4.340 0.001 0.000 0.275 6 L C 0.218 177.063 176.870 -0.042 0.000 1.099 6 L CA -0.982 53.782 54.840 -0.127 0.000 0.808 6 L CB 0.574 42.379 42.059 -0.425 0.000 1.149 6 L HN 0.387 nan 8.230 nan 0.000 0.442 7 I N 3.743 124.269 120.570 -0.073 0.000 2.325 7 I HA 0.172 4.342 4.170 0.001 0.000 0.291 7 I C 0.082 176.153 176.117 -0.077 0.000 1.019 7 I CA -0.235 61.042 61.300 -0.038 0.000 1.302 7 I CB 1.403 39.381 38.000 -0.036 0.000 1.401 7 I HN 0.186 nan 8.210 nan 0.000 0.485 8 V N 5.983 125.873 119.914 -0.039 0.000 2.328 8 V HA 0.216 4.336 4.120 0.001 0.000 0.278 8 V C 0.561 176.594 176.094 -0.102 0.000 1.021 8 V CA -0.516 61.731 62.300 -0.087 0.000 0.838 8 V CB 1.574 33.359 31.823 -0.063 0.000 0.999 8 V HN 0.813 nan 8.190 nan 0.000 0.447 9 T N 4.096 118.573 114.554 -0.128 0.000 2.856 9 T HA 0.545 4.895 4.350 0.001 0.000 0.292 9 T C -0.122 174.469 174.700 -0.182 0.000 0.980 9 T CA 0.221 62.237 62.100 -0.140 0.000 1.091 9 T CB 1.060 69.851 68.868 -0.129 0.000 0.936 9 T HN 0.891 nan 8.240 nan 0.000 0.503 10 T N 3.646 118.064 114.554 -0.227 0.000 2.681 10 T HA 0.715 5.065 4.350 0.001 0.000 0.296 10 T C -1.694 172.811 174.700 -0.325 0.000 1.157 10 T CA -0.669 61.260 62.100 -0.285 0.000 1.025 10 T CB 1.189 69.861 68.868 -0.327 0.000 1.441 10 T HN 0.688 nan 8.240 nan 0.000 0.504 11 I N 1.054 121.405 120.570 -0.364 0.000 2.894 11 I HA 0.549 4.720 4.170 0.001 0.000 0.302 11 I C -1.315 174.625 176.117 -0.293 0.000 1.188 11 I CA -1.262 59.823 61.300 -0.358 0.000 1.014 11 I CB 1.854 39.528 38.000 -0.543 0.000 1.242 11 I HN 0.588 nan 8.210 nan 0.000 0.430 12 L N 4.981 126.065 121.223 -0.232 0.000 2.360 12 L HA 0.399 4.740 4.340 0.001 0.000 0.276 12 L C -0.726 176.092 176.870 -0.086 0.000 1.121 12 L CA 0.313 55.042 54.840 -0.185 0.000 0.845 12 L CB 0.591 42.529 42.059 -0.202 0.000 1.143 12 L HN 0.506 nan 8.230 nan 0.000 0.452 13 E N 2.461 122.628 120.200 -0.055 0.000 2.506 13 E HA 0.166 4.516 4.350 0.001 0.000 0.308 13 E C -1.325 175.256 176.600 -0.032 0.000 0.931 13 E CA -0.460 55.954 56.400 0.024 0.000 0.800 13 E CB 1.207 30.984 29.700 0.129 0.000 1.292 13 E HN 0.450 nan 8.360 nan 0.000 0.401 14 E N 5.058 125.188 120.200 -0.117 0.000 2.384 14 E HA 0.127 4.477 4.350 0.001 0.000 0.266 14 E C -1.746 174.381 176.600 -0.787 0.000 1.012 14 E CA -1.337 54.851 56.400 -0.353 0.000 0.901 14 E CB 0.874 30.444 29.700 -0.216 0.000 0.967 14 E HN 0.293 nan 8.360 nan 0.000 0.435 15 P HA 0.079 nan 4.420 nan 0.000 0.274 15 P C -0.234 176.584 177.300 -0.803 0.000 1.673 15 P CA 0.039 62.585 63.100 -0.922 0.000 1.193 15 P CB 0.182 31.270 31.700 -1.019 0.000 1.571 16 Y N 0.198 120.263 120.300 -0.391 0.000 2.153 16 Y HA 0.011 4.561 4.550 0.001 0.000 0.289 16 Y C 1.448 177.177 175.900 -0.286 0.000 1.127 16 Y CA 1.129 59.081 58.100 -0.247 0.000 1.131 16 Y CB -0.271 38.098 38.460 -0.152 0.000 0.995 16 Y HN -0.242 nan 8.280 nan 0.000 0.505 17 V N 1.492 121.343 119.914 -0.105 0.000 2.524 17 V HA 0.380 4.501 4.120 0.001 0.000 0.297 17 V C -0.632 175.381 176.094 -0.135 0.000 1.035 17 V CA -0.779 61.425 62.300 -0.160 0.000 0.867 17 V CB 1.469 33.160 31.823 -0.221 0.000 1.004 17 V HN 0.114 nan 8.190 nan 0.000 0.426 18 M N 3.526 123.086 119.600 -0.066 0.000 2.593 18 M HA 0.559 5.040 4.480 0.001 0.000 0.290 18 M C -1.287 175.100 176.300 0.145 0.000 1.244 18 M CA -0.595 54.700 55.300 -0.008 0.000 0.857 18 M CB 2.908 35.504 32.600 -0.006 0.000 1.738 18 M HN 0.457 nan 8.290 nan 0.000 0.461 19 Y N 1.333 121.707 120.300 0.123 0.000 2.442 19 Y HA 0.246 4.797 4.550 0.000 0.000 0.330 19 Y C 0.766 176.681 175.900 0.025 0.000 1.129 19 Y CA -0.449 57.677 58.100 0.043 0.000 1.365 19 Y CB 0.673 39.134 38.460 0.003 0.000 1.233 19 Y HN 0.502 nan 8.280 nan 0.000 0.529 20 R N 2.538 123.140 120.500 0.171 0.000 2.774 20 R HA 0.104 4.444 4.340 0.001 0.000 0.269 20 R C -0.421 175.921 176.300 0.069 0.000 1.068 20 R CA -0.485 55.682 56.100 0.112 0.000 1.180 20 R CB 0.401 30.744 30.300 0.070 0.000 1.077 20 R HN 0.403 nan 8.270 nan 0.000 0.513 21 K N 1.120 121.558 120.400 0.063 0.000 2.240 21 K HA 0.284 4.605 4.320 0.001 0.000 0.271 21 K C -0.700 175.908 176.600 0.013 0.000 1.018 21 K CA -0.122 56.185 56.287 0.035 0.000 0.874 21 K CB 1.789 34.317 32.500 0.046 0.000 1.098 21 K HN 0.454 nan 8.250 nan 0.000 0.458 22 S N 1.486 117.178 115.700 -0.013 0.000 2.537 22 S HA 0.221 4.691 4.470 0.001 0.000 0.270 22 S C 0.004 174.589 174.600 -0.026 0.000 1.142 22 S CA -0.629 57.561 58.200 -0.016 0.000 0.870 22 S CB 0.963 64.148 63.200 -0.024 0.000 1.112 22 S HN 0.512 nan 8.310 nan 0.000 0.466 23 D N 1.517 121.908 120.400 -0.015 0.000 2.178 23 D HA -0.011 4.630 4.640 0.001 0.000 0.202 23 D C 0.282 176.569 176.300 -0.021 0.000 0.974 23 D CA 1.309 55.299 54.000 -0.015 0.000 0.841 23 D CB 0.134 40.930 40.800 -0.007 0.000 0.953 23 D HN 0.511 nan 8.370 nan 0.000 0.478 24 K N 0.312 120.700 120.400 -0.020 0.000 2.306 24 K HA 0.588 4.909 4.320 0.001 0.000 0.236 24 K C -2.876 173.698 176.600 -0.044 0.000 1.013 24 K CA -2.198 54.079 56.287 -0.016 0.000 0.857 24 K CB -0.448 32.060 32.500 0.013 0.000 1.214 24 K HN -0.342 nan 8.250 nan 0.000 0.449 25 P HA 0.096 nan 4.420 nan 0.000 0.265 25 P C -0.872 176.323 177.300 -0.176 0.000 1.193 25 P CA 0.029 63.030 63.100 -0.164 0.000 0.765 25 P CB 0.348 31.952 31.700 -0.159 0.000 0.823 26 L N 3.415 124.440 121.223 -0.329 0.000 2.344 26 L HA 0.506 4.846 4.340 0.001 0.000 0.272 26 L C -0.320 176.274 176.870 -0.459 0.000 1.035 26 L CA -0.730 53.969 54.840 -0.233 0.000 0.807 26 L CB 0.733 42.664 42.059 -0.213 0.000 1.237 26 L HN 0.363 nan 8.230 nan 0.000 0.442 27 Y N -0.331 119.909 120.300 -0.101 0.000 2.576 27 Y HA 0.650 5.201 4.550 0.001 0.000 0.346 27 Y C 0.826 176.687 175.900 -0.065 0.000 1.018 27 Y CA -0.057 57.996 58.100 -0.077 0.000 1.050 27 Y CB 1.716 40.148 38.460 -0.047 0.000 1.280 27 Y HN 0.783 nan 8.280 nan 0.000 0.474 28 G N 1.647 110.523 108.800 0.127 0.000 2.574 28 G HA2 -0.381 3.579 3.960 0.001 0.000 0.282 28 G HA3 -0.381 3.579 3.960 0.001 0.000 0.282 28 G C 0.654 175.618 174.900 0.106 0.000 1.257 28 G CA 0.573 45.739 45.100 0.111 0.000 0.956 28 G HN 0.717 nan 8.290 nan 0.000 0.560 29 N N 0.723 119.510 118.700 0.144 0.000 2.453 29 N HA -0.039 4.701 4.740 0.001 0.000 0.183 29 N C 1.601 177.205 175.510 0.157 0.000 1.041 29 N CA 1.417 54.611 53.050 0.242 0.000 0.900 29 N CB -0.360 38.222 38.487 0.158 0.000 0.961 29 N HN 0.629 nan 8.380 nan 0.000 0.443 30 D N 0.697 121.128 120.400 0.052 0.000 2.350 30 D HA -0.016 4.624 4.640 0.001 0.000 0.216 30 D C 1.615 177.871 176.300 -0.074 0.000 0.968 30 D CA 0.503 54.515 54.000 0.019 0.000 0.894 30 D CB 0.191 41.007 40.800 0.028 0.000 0.909 30 D HN 0.172 nan 8.370 nan 0.000 0.520 31 R N -1.151 119.185 120.500 -0.273 0.000 2.148 31 R HA 0.077 4.417 4.340 0.001 0.000 0.223 31 R C 0.035 176.029 176.300 -0.510 0.000 1.088 31 R CA 0.477 56.251 56.100 -0.544 0.000 0.985 31 R CB 0.116 29.820 30.300 -0.993 0.000 0.880 31 R HN 0.177 nan 8.270 nan 0.000 0.451 32 F N 0.259 120.286 119.950 0.127 0.000 2.575 32 F HA 0.363 4.890 4.527 0.000 0.000 0.330 32 F C 0.126 175.962 175.800 0.059 0.000 1.056 32 F CA -1.226 56.823 58.000 0.082 0.000 0.964 32 F CB 1.353 40.365 39.000 0.020 0.000 1.258 32 F HN -0.091 nan 8.300 nan 0.000 0.484 33 E N -0.143 120.186 120.200 0.215 0.000 2.430 33 E HA 0.794 5.145 4.350 0.001 0.000 0.279 33 E C -0.798 175.677 176.600 -0.210 0.000 1.003 33 E CA -1.302 55.160 56.400 0.103 0.000 0.801 33 E CB 2.341 32.177 29.700 0.226 0.000 1.313 33 E HN 1.045 nan 8.360 nan 0.000 0.459 34 G N -0.066 108.351 108.800 -0.638 0.000 2.361 34 G HA2 -0.116 3.845 3.960 0.001 0.000 0.331 34 G HA3 -0.116 3.845 3.960 0.001 0.000 0.331 34 G C -0.620 173.545 174.900 -1.226 0.000 1.324 34 G CA -0.312 43.901 45.100 -1.478 0.000 0.984 34 G HN 0.634 nan 8.290 nan 0.000 0.586 35 Y N -0.057 119.398 120.300 -1.407 0.000 2.165 35 Y HA -0.123 4.427 4.550 0.001 0.000 0.286 35 Y C 2.986 178.761 175.900 -0.208 0.000 1.155 35 Y CA 3.082 60.845 58.100 -0.562 0.000 1.164 35 Y CB -0.441 37.935 38.460 -0.140 0.000 0.978 35 Y HN 0.567 nan 8.280 nan 0.000 0.513 36 C N -0.215 119.130 119.300 0.075 0.000 2.435 36 C HA -0.112 4.348 4.460 0.001 0.000 0.279 36 C C 2.692 177.596 174.990 -0.142 0.000 1.321 36 C CA 0.512 59.522 59.018 -0.013 0.000 1.752 36 C CB -1.360 26.394 27.740 0.025 0.000 1.959 36 C HN 0.566 nan 8.230 nan 0.000 0.500 37 L N 0.689 121.834 121.223 -0.130 0.000 2.109 37 L HA -0.068 4.272 4.340 0.001 0.000 0.207 37 L C 2.131 178.972 176.870 -0.050 0.000 1.086 37 L CA 1.934 56.741 54.840 -0.055 0.000 0.760 37 L CB -1.490 40.584 42.059 0.025 0.000 0.910 37 L HN 0.324 nan 8.230 nan 0.000 0.437 38 D N -0.252 120.107 120.400 -0.068 0.000 2.117 38 D HA -0.164 4.477 4.640 0.001 0.000 0.198 38 D C 2.166 178.372 176.300 -0.157 0.000 0.982 38 D CA 0.769 54.747 54.000 -0.037 0.000 0.828 38 D CB -0.064 40.777 40.800 0.068 0.000 0.967 38 D HN 0.120 nan 8.370 nan 0.000 0.464 39 L N 0.531 121.575 121.223 -0.298 0.000 2.017 39 L HA -0.120 4.220 4.340 0.001 0.000 0.208 39 L C 2.074 178.795 176.870 -0.249 0.000 1.073 39 L CA 1.397 56.034 54.840 -0.338 0.000 0.745 39 L CB -0.831 40.938 42.059 -0.484 0.000 0.894 39 L HN 0.010 nan 8.230 nan 0.000 0.432 40 L N 0.376 121.446 121.223 -0.254 0.000 2.042 40 L HA -0.233 4.107 4.340 0.001 0.000 0.210 40 L C 2.567 179.234 176.870 -0.337 0.000 1.076 40 L CA 2.565 57.214 54.840 -0.318 0.000 0.749 40 L CB -0.930 40.892 42.059 -0.396 0.000 0.893 40 L HN 0.631 nan 8.230 nan 0.000 0.432 41 K N -1.668 118.631 120.400 -0.169 0.000 2.217 41 K HA -0.078 4.242 4.320 0.001 0.000 0.202 41 K C 1.737 178.275 176.600 -0.104 0.000 1.051 41 K CA 1.178 57.434 56.287 -0.052 0.000 0.952 41 K CB -0.362 32.184 32.500 0.076 0.000 0.736 41 K HN 0.236 nan 8.250 nan 0.000 0.453 42 E N 1.174 121.304 120.200 -0.116 0.000 2.072 42 E HA -0.061 4.290 4.350 0.001 0.000 0.190 42 E C 2.057 178.584 176.600 -0.122 0.000 0.982 42 E CA 1.070 57.411 56.400 -0.099 0.000 0.803 42 E CB -0.188 29.458 29.700 -0.091 0.000 0.755 42 E HN 0.373 nan 8.360 nan 0.000 0.453 43 L N 1.308 122.445 121.223 -0.145 0.000 2.083 43 L HA -0.171 4.170 4.340 0.001 0.000 0.209 43 L C 2.674 179.366 176.870 -0.296 0.000 1.083 43 L CA 1.471 56.248 54.840 -0.106 0.000 0.752 43 L CB -0.552 41.504 42.059 -0.006 0.000 0.899 43 L HN 0.138 nan 8.230 nan 0.000 0.433 44 S N -0.487 114.862 115.700 -0.585 0.000 2.402 44 S HA -0.138 4.333 4.470 0.001 0.000 0.229 44 S C 1.755 176.053 174.600 -0.503 0.000 1.021 44 S CA 1.104 58.647 58.200 -1.095 0.000 0.974 44 S CB -0.371 62.388 63.200 -0.735 0.000 0.800 44 S HN 0.406 nan 8.310 nan 0.000 0.484 45 N N 2.003 120.552 118.700 -0.252 0.000 2.135 45 N HA 0.139 4.879 4.740 0.001 0.000 0.186 45 N C 1.790 177.241 175.510 -0.097 0.000 1.027 45 N CA 1.504 54.474 53.050 -0.133 0.000 0.849 45 N CB -0.530 37.911 38.487 -0.076 0.000 1.002 45 N HN 0.471 nan 8.380 nan 0.000 0.425 46 I N 0.395 120.914 120.570 -0.084 0.000 2.179 46 I HA -0.219 3.951 4.170 0.001 0.000 0.242 46 I C 1.429 177.548 176.117 0.004 0.000 1.088 46 I CA 0.983 62.266 61.300 -0.027 0.000 1.357 46 I CB -0.106 37.890 38.000 -0.006 0.000 1.051 46 I HN 0.019 nan 8.210 nan 0.000 0.409 47 L N 0.341 121.573 121.223 0.014 0.000 2.341 47 L HA 0.192 4.533 4.340 0.001 0.000 0.214 47 L C 1.310 178.260 176.870 0.132 0.000 1.115 47 L CA 0.786 55.711 54.840 0.142 0.000 0.820 47 L CB -0.877 41.412 42.059 0.384 0.000 0.944 47 L HN 0.391 nan 8.230 nan 0.000 0.452 48 G N 0.261 109.042 108.800 -0.031 0.000 2.368 48 G HA2 -0.261 3.699 3.960 0.001 0.000 0.290 48 G HA3 -0.261 3.699 3.960 0.001 0.000 0.290 48 G C -0.126 174.837 174.900 0.104 0.000 1.098 48 G CA 0.318 45.416 45.100 -0.003 0.000 1.073 48 G HN 0.285 nan 8.290 nan 0.000 0.511 49 F N -1.761 118.252 119.950 0.105 0.000 2.629 49 F HA 0.886 5.413 4.527 0.001 0.000 0.316 49 F C -0.323 175.570 175.800 0.155 0.000 1.081 49 F CA -2.436 55.631 58.000 0.112 0.000 0.954 49 F CB 1.147 40.201 39.000 0.090 0.000 1.337 49 F HN 0.095 nan 8.300 nan 0.000 0.474 50 L N 1.842 123.317 121.223 0.419 0.000 2.358 50 L HA 0.652 4.992 4.340 0.001 0.000 0.268 50 L C -1.131 175.994 176.870 0.425 0.000 1.032 50 L CA -1.198 53.789 54.840 0.246 0.000 0.805 50 L CB 1.746 43.851 42.059 0.077 0.000 1.253 50 L HN 0.862 nan 8.230 nan 0.000 0.452 51 Y N -1.837 118.564 120.300 0.167 0.000 2.592 51 Y HA 0.534 5.084 4.550 0.001 0.000 0.334 51 Y C -1.643 174.302 175.900 0.075 0.000 1.136 51 Y CA -1.481 56.694 58.100 0.126 0.000 1.042 51 Y CB 1.122 39.699 38.460 0.195 0.000 1.325 51 Y HN 0.316 nan 8.280 nan 0.000 0.457 52 D N 2.218 122.713 120.400 0.159 0.000 2.425 52 D HA 0.400 5.041 4.640 0.001 0.000 0.240 52 D C -0.733 175.658 176.300 0.153 0.000 1.080 52 D CA -0.343 53.721 54.000 0.106 0.000 0.836 52 D CB 2.723 43.562 40.800 0.066 0.000 1.125 52 D HN 0.480 nan 8.370 nan 0.000 0.525 53 V N 2.999 123.030 119.914 0.194 0.000 2.555 53 V HA 0.158 4.278 4.120 0.001 0.000 0.286 53 V C 0.490 176.627 176.094 0.071 0.000 1.044 53 V CA 0.083 62.444 62.300 0.101 0.000 1.026 53 V CB 1.026 32.893 31.823 0.074 0.000 0.981 53 V HN 0.384 nan 8.190 nan 0.000 0.480 54 K N 5.334 125.716 120.400 -0.030 0.000 2.541 54 K HA 0.479 4.799 4.320 0.001 0.000 0.250 54 K C -1.092 175.455 176.600 -0.087 0.000 0.950 54 K CA -0.746 55.538 56.287 -0.005 0.000 0.805 54 K CB 1.363 33.869 32.500 0.010 0.000 1.166 54 K HN 0.588 nan 8.250 nan 0.000 0.430 55 L N 3.772 124.955 121.223 -0.066 0.000 2.453 55 L HA 0.098 4.439 4.340 0.001 0.000 0.272 55 L C 0.686 177.509 176.870 -0.079 0.000 1.182 55 L CA -0.489 54.283 54.840 -0.114 0.000 0.858 55 L CB 1.109 43.143 42.059 -0.043 0.000 1.120 55 L HN 0.443 nan 8.230 nan 0.000 0.474 56 V N 7.253 127.097 119.914 -0.117 0.000 2.509 56 V HA -0.006 4.115 4.120 0.001 0.000 0.297 56 V C -1.134 174.930 176.094 -0.049 0.000 1.014 56 V CA -0.830 61.418 62.300 -0.087 0.000 1.127 56 V CB 1.121 32.873 31.823 -0.119 0.000 0.925 56 V HN 0.663 nan 8.190 nan 0.000 0.480 57 P HA -0.187 nan 4.420 nan 0.000 0.215 57 P C 0.975 178.275 177.300 0.000 0.000 1.163 57 P CA 1.904 65.003 63.100 -0.003 0.000 0.894 57 P CB 0.033 31.736 31.700 0.004 0.000 0.791 58 D N -2.130 118.269 120.400 -0.001 0.000 2.349 58 D HA 0.066 4.706 4.640 0.001 0.000 0.224 58 D C 1.253 177.555 176.300 0.004 0.000 1.029 58 D CA 0.722 54.727 54.000 0.008 0.000 0.879 58 D CB -1.155 39.656 40.800 0.019 0.000 0.906 58 D HN 0.237 nan 8.370 nan 0.000 0.528 59 G N 0.386 109.174 108.800 -0.021 0.000 2.225 59 G HA2 -0.329 3.632 3.960 0.001 0.000 0.267 59 G HA3 -0.329 3.632 3.960 0.001 0.000 0.267 59 G C -0.049 174.841 174.900 -0.018 0.000 1.024 59 G CA 0.480 45.559 45.100 -0.036 0.000 0.784 59 G HN 0.497 nan 8.290 nan 0.000 0.507 60 K N -1.621 118.774 120.400 -0.008 0.000 2.267 60 K HA 0.587 4.908 4.320 0.001 0.000 0.246 60 K C 0.579 177.206 176.600 0.044 0.000 0.954 60 K CA -1.136 55.195 56.287 0.073 0.000 0.824 60 K CB 1.234 33.791 32.500 0.096 0.000 1.167 60 K HN -0.022 nan 8.250 nan 0.000 0.431 61 Y N 0.677 120.996 120.300 0.033 0.000 2.153 61 Y HA 0.042 4.593 4.550 0.001 0.000 0.289 61 Y C 1.177 177.127 175.900 0.082 0.000 1.127 61 Y CA 1.184 59.306 58.100 0.037 0.000 1.131 61 Y CB 0.374 38.858 38.460 0.039 0.000 0.995 61 Y HN 0.807 nan 8.280 nan 0.000 0.505 62 G N -0.790 108.195 108.800 0.308 0.000 2.400 62 G HA2 0.484 4.445 3.960 0.001 0.000 0.199 62 G HA3 0.484 4.445 3.960 0.001 0.000 0.199 62 G C -1.471 173.693 174.900 0.439 0.000 1.383 62 G CA -0.533 44.775 45.100 0.345 0.000 1.117 62 G HN 0.444 nan 8.290 nan 0.000 0.621 63 A N 2.333 125.328 122.820 0.290 0.000 2.569 63 A HA 0.995 5.316 4.320 0.001 0.000 0.290 63 A C -0.288 177.034 177.584 -0.437 0.000 1.136 63 A CA -0.430 51.605 52.037 -0.003 0.000 0.710 63 A CB 1.715 20.712 19.000 -0.005 0.000 1.303 63 A HN 1.572 nan 8.150 nan 0.000 0.413 64 Q N 0.709 119.993 119.800 -0.859 0.000 2.309 64 Q HA 0.545 4.885 4.340 0.001 0.000 0.264 64 Q C -0.538 175.193 176.000 -0.447 0.000 1.008 64 Q CA -0.927 54.302 55.803 -0.957 0.000 0.853 64 Q CB 1.393 29.192 28.738 -1.564 0.000 1.314 64 Q HN 0.788 nan 8.270 nan 0.000 0.448 65 N N 1.690 120.208 118.700 -0.303 0.000 2.322 65 N HA 0.015 4.756 4.740 0.001 0.000 0.270 65 N C -0.094 175.328 175.510 -0.147 0.000 1.286 65 N CA -0.233 52.717 53.050 -0.167 0.000 0.948 65 N CB 0.281 38.706 38.487 -0.103 0.000 1.164 65 N HN 0.546 nan 8.380 nan 0.000 0.551 66 D N -0.550 119.797 120.400 -0.087 0.000 2.221 66 D HA -0.141 4.499 4.640 0.001 0.000 0.204 66 D C 0.733 176.997 176.300 -0.059 0.000 0.982 66 D CA 1.389 55.351 54.000 -0.063 0.000 0.857 66 D CB -0.112 40.667 40.800 -0.035 0.000 0.934 66 D HN 0.613 nan 8.370 nan 0.000 0.475 67 K N -0.441 119.923 120.400 -0.061 0.000 2.444 67 K HA 0.200 4.520 4.320 0.001 0.000 0.193 67 K C 1.042 177.609 176.600 -0.055 0.000 1.024 67 K CA 0.458 56.718 56.287 -0.044 0.000 1.077 67 K CB 0.660 33.142 32.500 -0.029 0.000 0.833 67 K HN 0.140 nan 8.250 nan 0.000 0.517 68 G N 2.127 110.862 108.800 -0.109 0.000 2.132 68 G HA2 -0.250 3.710 3.960 0.001 0.000 0.234 68 G HA3 -0.250 3.710 3.960 0.001 0.000 0.234 68 G C -0.547 174.258 174.900 -0.159 0.000 0.989 68 G CA -0.241 44.776 45.100 -0.139 0.000 0.676 68 G HN 0.368 nan 8.290 nan 0.000 0.522 69 E N -0.820 119.280 120.200 -0.167 0.000 2.283 69 E HA 0.486 4.837 4.350 0.001 0.000 0.278 69 E C -0.150 176.331 176.600 -0.198 0.000 1.027 69 E CA -0.717 55.632 56.400 -0.085 0.000 0.843 69 E CB 0.813 30.494 29.700 -0.032 0.000 1.062 69 E HN 0.367 nan 8.360 nan 0.000 0.401 70 W N 2.574 123.874 121.300 0.001 0.000 2.448 70 W HA 0.226 4.887 4.660 0.001 0.000 0.339 70 W C 0.535 177.056 176.519 0.003 0.000 1.124 70 W CA -0.296 57.050 57.345 0.001 0.000 1.262 70 W CB 0.772 30.227 29.460 -0.008 0.000 1.251 70 W HN 0.553 nan 8.180 nan 0.000 0.597 71 N N 0.303 119.158 118.700 0.258 0.000 3.091 71 N HA 0.753 5.494 4.740 0.001 0.000 0.329 71 N C 0.494 176.098 175.510 0.156 0.000 1.430 71 N CA -0.055 53.087 53.050 0.153 0.000 0.755 71 N CB -0.069 38.471 38.487 0.089 0.000 1.626 71 N HN 0.718 nan 8.380 nan 0.000 0.614 72 G N -0.238 108.616 108.800 0.090 0.000 2.591 72 G HA2 -0.338 3.623 3.960 0.001 0.000 0.278 72 G HA3 -0.338 3.623 3.960 0.001 0.000 0.278 72 G C 0.831 175.740 174.900 0.015 0.000 1.293 72 G CA 0.870 46.000 45.100 0.051 0.000 0.930 72 G HN 0.695 nan 8.290 nan 0.000 0.562 73 M N -0.766 118.816 119.600 -0.030 0.000 2.106 73 M HA -0.153 4.327 4.480 0.001 0.000 0.259 73 M C 2.811 179.067 176.300 -0.075 0.000 1.068 73 M CA 2.208 57.463 55.300 -0.076 0.000 1.100 73 M CB -0.699 31.830 32.600 -0.117 0.000 1.351 73 M HN 0.373 nan 8.290 nan 0.000 0.404 74 V N 0.490 120.383 119.914 -0.034 0.000 2.332 74 V HA -0.276 3.845 4.120 0.001 0.000 0.248 74 V C 2.385 178.405 176.094 -0.124 0.000 1.055 74 V CA 2.012 64.233 62.300 -0.131 0.000 1.038 74 V CB -0.754 30.996 31.823 -0.122 0.000 0.651 74 V HN 0.390 nan 8.190 nan 0.000 0.450 75 K N 0.276 120.683 120.400 0.012 0.000 2.097 75 K HA -0.149 4.171 4.320 0.001 0.000 0.205 75 K C 2.050 178.637 176.600 -0.021 0.000 1.050 75 K CA 1.320 57.629 56.287 0.036 0.000 0.938 75 K CB -0.344 32.221 32.500 0.108 0.000 0.718 75 K HN 0.395 nan 8.250 nan 0.000 0.442 76 E N 0.552 120.727 120.200 -0.041 0.000 2.085 76 E HA -0.169 4.181 4.350 0.001 0.000 0.194 76 E C 2.054 178.595 176.600 -0.099 0.000 0.994 76 E CA 1.240 57.606 56.400 -0.057 0.000 0.801 76 E CB -0.248 29.410 29.700 -0.070 0.000 0.743 76 E HN 0.356 nan 8.360 nan 0.000 0.453 77 L N 0.300 121.431 121.223 -0.154 0.000 2.056 77 L HA -0.113 4.227 4.340 0.001 0.000 0.207 77 L C 2.602 179.324 176.870 -0.247 0.000 1.078 77 L CA 0.779 55.479 54.840 -0.232 0.000 0.749 77 L CB -0.438 41.454 42.059 -0.279 0.000 0.901 77 L HN 0.073 nan 8.230 nan 0.000 0.433 78 I N 0.130 120.590 120.570 -0.183 0.000 2.264 78 I HA -0.292 3.878 4.170 0.001 0.000 0.248 78 I C 1.371 177.504 176.117 0.026 0.000 1.111 78 I CA 1.275 62.505 61.300 -0.118 0.000 1.382 78 I CB -0.305 37.627 38.000 -0.114 0.000 1.060 78 I HN 0.280 nan 8.210 nan 0.000 0.418 79 D N -0.492 119.927 120.400 0.032 0.000 2.328 79 D HA -0.002 4.638 4.640 0.001 0.000 0.226 79 D C 0.252 176.661 176.300 0.182 0.000 1.066 79 D CA 0.275 54.336 54.000 0.101 0.000 0.861 79 D CB -0.192 40.640 40.800 0.052 0.000 0.912 79 D HN 0.369 nan 8.370 nan 0.000 0.521 80 H N -0.427 118.613 119.070 -0.051 0.000 2.791 80 H HA -0.161 4.396 4.556 0.001 0.000 0.302 80 H C 0.910 176.213 175.328 -0.042 0.000 1.198 80 H CA 0.430 56.450 56.048 -0.048 0.000 1.145 80 H CB -0.978 28.762 29.762 -0.036 0.000 1.385 80 H HN 0.300 nan 8.280 nan 0.000 0.409 81 R N -0.169 120.341 120.500 0.018 0.000 2.300 81 R HA 0.423 4.764 4.340 0.001 0.000 0.199 81 R C 0.758 177.038 176.300 -0.034 0.000 0.920 81 R CA 0.791 56.892 56.100 0.002 0.000 1.046 81 R CB 0.938 31.236 30.300 -0.003 0.000 0.984 81 R HN 0.252 nan 8.270 nan 0.000 0.493 82 A N 0.014 122.789 122.820 -0.075 0.000 2.572 82 A HA 0.315 4.636 4.320 0.001 0.000 0.295 82 A C -0.701 176.790 177.584 -0.155 0.000 1.072 82 A CA -0.816 51.157 52.037 -0.106 0.000 0.691 82 A CB 1.603 20.533 19.000 -0.117 0.000 1.291 82 A HN -0.063 nan 8.150 nan 0.000 0.404 83 D N 0.118 120.411 120.400 -0.177 0.000 2.262 83 D HA 0.193 4.833 4.640 0.001 0.000 0.212 83 D C 0.254 176.396 176.300 -0.263 0.000 0.964 83 D CA 1.210 55.072 54.000 -0.231 0.000 0.875 83 D CB 0.323 40.935 40.800 -0.313 0.000 0.996 83 D HN 0.462 nan 8.370 nan 0.000 0.497 84 L N -0.213 120.859 121.223 -0.250 0.000 2.376 84 L HA 0.667 5.007 4.340 0.001 0.000 0.258 84 L C -0.958 175.806 176.870 -0.176 0.000 1.013 84 L CA -1.149 53.557 54.840 -0.224 0.000 0.822 84 L CB 2.441 44.343 42.059 -0.261 0.000 1.388 84 L HN -0.256 nan 8.230 nan 0.000 0.413 85 A N 1.582 124.317 122.820 -0.142 0.000 2.340 85 A HA 0.731 5.052 4.320 0.001 0.000 0.297 85 A C -1.074 176.475 177.584 -0.058 0.000 1.195 85 A CA -0.423 51.545 52.037 -0.116 0.000 0.769 85 A CB 1.300 20.230 19.000 -0.117 0.000 1.163 85 A HN 0.340 nan 8.150 nan 0.000 0.472 86 V N 2.072 121.933 119.914 -0.089 0.000 2.326 86 V HA 0.811 4.932 4.120 0.001 0.000 0.281 86 V C 0.291 176.340 176.094 -0.076 0.000 1.015 86 V CA 0.555 62.819 62.300 -0.061 0.000 0.823 86 V CB 0.442 32.186 31.823 -0.131 0.000 1.009 86 V HN 1.574 nan 8.190 nan 0.000 0.436 87 A N 6.423 129.237 122.820 -0.009 0.000 2.490 87 A HA 0.763 5.083 4.320 0.001 0.000 0.292 87 A C -3.025 174.421 177.584 -0.229 0.000 1.047 87 A CA -0.846 51.117 52.037 -0.122 0.000 0.632 87 A CB 1.261 20.143 19.000 -0.197 0.000 1.323 87 A HN 0.425 nan 8.150 nan 0.000 0.448 88 P HA 0.230 nan 4.420 nan 0.000 0.231 88 P C -0.605 176.287 177.300 -0.681 0.000 1.756 88 P CA 0.234 62.482 63.100 -1.419 0.000 0.990 88 P CB -0.501 30.157 31.700 -1.737 0.000 1.973 89 L N 2.265 123.376 121.223 -0.188 0.000 2.312 89 L HA 0.237 4.577 4.340 0.001 0.000 0.287 89 L C 0.092 177.056 176.870 0.157 0.000 1.091 89 L CA 0.130 55.059 54.840 0.148 0.000 0.846 89 L CB -0.014 42.210 42.059 0.275 0.000 1.219 89 L HN -0.038 nan 8.230 nan 0.000 0.439 90 T N 6.069 120.717 114.554 0.156 0.000 2.908 90 T HA 0.162 4.512 4.350 0.001 0.000 0.301 90 T C 0.674 175.247 174.700 -0.212 0.000 1.019 90 T CA 0.189 62.312 62.100 0.038 0.000 1.152 90 T CB -0.087 68.788 68.868 0.012 0.000 0.966 90 T HN 0.402 nan 8.240 nan 0.000 0.540 91 I N 4.656 124.932 120.570 -0.491 0.000 2.406 91 I HA 0.154 4.324 4.170 0.001 0.000 0.293 91 I C 1.193 177.110 176.117 -0.334 0.000 1.101 91 I CA -0.110 60.686 61.300 -0.841 0.000 1.334 91 I CB -0.120 37.404 38.000 -0.793 0.000 1.421 91 I HN 0.731 nan 8.210 nan 0.000 0.513 92 T N 2.051 116.524 114.554 -0.135 0.000 2.930 92 T HA 0.241 4.592 4.350 0.001 0.000 0.290 92 T C 0.709 175.482 174.700 0.122 0.000 1.052 92 T CA -0.668 61.451 62.100 0.031 0.000 1.017 92 T CB 1.535 70.459 68.868 0.094 0.000 1.137 92 T HN 0.460 nan 8.240 nan 0.000 0.511 93 Y N 2.007 122.331 120.300 0.041 0.000 2.081 93 Y HA -0.115 4.435 4.550 0.001 0.000 0.280 93 Y C 2.339 178.302 175.900 0.105 0.000 1.163 93 Y CA 2.116 60.251 58.100 0.058 0.000 1.135 93 Y CB -0.829 37.655 38.460 0.040 0.000 0.970 93 Y HN 0.454 nan 8.280 nan 0.000 0.498 94 V N 0.938 120.833 119.914 -0.031 0.000 2.407 94 V HA -0.274 3.846 4.120 0.001 0.000 0.248 94 V C 2.377 178.521 176.094 0.082 0.000 1.055 94 V CA 2.381 64.666 62.300 -0.024 0.000 1.049 94 V CB -0.404 31.554 31.823 0.225 0.000 0.662 94 V HN 0.483 nan 8.190 nan 0.000 0.455 95 R N -0.439 120.127 120.500 0.110 0.000 2.075 95 R HA -0.092 4.248 4.340 0.001 0.000 0.226 95 R C 2.224 178.487 176.300 -0.062 0.000 1.114 95 R CA 1.268 57.349 56.100 -0.033 0.000 0.972 95 R CB -0.278 30.148 30.300 0.210 0.000 0.869 95 R HN 0.457 nan 8.270 nan 0.000 0.437 96 E N 1.376 121.649 120.200 0.121 0.000 2.333 96 E HA -0.155 4.195 4.350 0.001 0.000 0.198 96 E C 1.112 177.675 176.600 -0.061 0.000 1.007 96 E CA 1.317 57.792 56.400 0.125 0.000 0.845 96 E CB 0.117 29.931 29.700 0.190 0.000 0.766 96 E HN 0.159 nan 8.360 nan 0.000 0.507 97 K N -0.807 119.501 120.400 -0.153 0.000 2.228 97 K HA -0.012 4.309 4.320 0.001 0.000 0.202 97 K C 1.709 178.204 176.600 -0.176 0.000 1.051 97 K CA 1.109 57.299 56.287 -0.161 0.000 0.960 97 K CB 0.374 32.751 32.500 -0.205 0.000 0.743 97 K HN 0.200 nan 8.250 nan 0.000 0.458 98 V N -1.276 118.463 119.914 -0.291 0.000 3.661 98 V HA 0.298 4.418 4.120 0.001 0.000 0.271 98 V C 0.514 176.381 176.094 -0.378 0.000 1.315 98 V CA -0.321 61.758 62.300 -0.367 0.000 1.072 98 V CB -0.604 30.831 31.823 -0.647 0.000 0.830 98 V HN 0.175 nan 8.190 nan 0.000 0.443 99 I N -3.354 116.983 120.570 -0.387 0.000 3.095 99 I HA 0.708 4.878 4.170 0.001 0.000 0.310 99 I C -1.772 174.124 176.117 -0.368 0.000 1.196 99 I CA -0.800 60.253 61.300 -0.412 0.000 0.985 99 I CB 2.335 39.992 38.000 -0.571 0.000 1.250 99 I HN -0.224 nan 8.210 nan 0.000 0.446 100 D N 2.895 123.104 120.400 -0.318 0.000 2.198 100 D HA 0.489 5.129 4.640 0.001 0.000 0.245 100 D C -1.148 175.015 176.300 -0.229 0.000 1.079 100 D CA 0.301 54.187 54.000 -0.190 0.000 0.854 100 D CB 1.610 42.350 40.800 -0.100 0.000 1.148 100 D HN 0.263 nan 8.370 nan 0.000 0.456 101 F N 0.755 120.682 119.950 -0.038 0.000 2.458 101 F HA 0.244 4.771 4.527 0.001 0.000 0.330 101 F C 1.316 177.122 175.800 0.010 0.000 1.082 101 F CA -0.720 57.272 58.000 -0.014 0.000 0.995 101 F CB 1.303 40.293 39.000 -0.017 0.000 1.170 101 F HN 0.135 nan 8.300 nan 0.000 0.478 102 S N 2.152 118.024 115.700 0.288 0.000 2.655 102 S HA 0.425 4.895 4.470 0.001 0.000 0.265 102 S C -0.164 174.534 174.600 0.163 0.000 1.240 102 S CA -1.063 57.250 58.200 0.188 0.000 0.986 102 S CB 0.687 64.004 63.200 0.195 0.000 0.985 102 S HN 0.393 nan 8.310 nan 0.000 0.562 103 K N 1.890 122.361 120.400 0.118 0.000 2.319 103 K HA 0.254 4.574 4.320 0.001 0.000 0.265 103 K C -2.304 174.339 176.600 0.072 0.000 1.000 103 K CA -1.644 54.685 56.287 0.071 0.000 0.943 103 K CB -0.266 32.271 32.500 0.062 0.000 0.950 103 K HN 0.548 nan 8.250 nan 0.000 0.485 104 P HA -0.043 nan 4.420 nan 0.000 0.266 104 P C 0.031 177.343 177.300 0.020 0.000 1.195 104 P CA 0.191 63.234 63.100 -0.095 0.000 0.768 104 P CB 0.136 31.727 31.700 -0.182 0.000 0.838 105 F N 0.710 120.711 119.950 0.085 0.000 2.695 105 F HA 0.544 5.072 4.527 0.001 0.000 0.303 105 F C 0.463 176.346 175.800 0.138 0.000 1.091 105 F CA -0.601 57.474 58.000 0.125 0.000 1.300 105 F CB 0.204 39.310 39.000 0.177 0.000 1.071 105 F HN 0.120 nan 8.300 nan 0.000 0.578 106 M N 1.783 121.284 119.600 -0.164 0.000 2.325 106 M HA 0.369 4.850 4.480 0.001 0.000 0.285 106 M C -1.454 174.662 176.300 -0.307 0.000 1.119 106 M CA -0.353 54.869 55.300 -0.131 0.000 0.959 106 M CB 1.966 34.539 32.600 -0.045 0.000 1.737 106 M HN 0.167 nan 8.290 nan 0.000 0.486 107 T N 3.789 118.201 114.554 -0.236 0.000 2.895 107 T HA 0.887 5.237 4.350 0.001 0.000 0.283 107 T C -0.513 174.008 174.700 -0.298 0.000 1.014 107 T CA -0.732 61.200 62.100 -0.280 0.000 1.037 107 T CB 1.594 70.352 68.868 -0.183 0.000 1.006 107 T HN 0.721 nan 8.240 nan 0.000 0.468 108 L N -1.404 119.613 121.223 -0.342 0.000 2.786 108 L HA 1.037 5.377 4.340 0.001 0.000 0.259 108 L C -0.429 176.281 176.870 -0.266 0.000 1.099 108 L CA -0.961 53.703 54.840 -0.293 0.000 0.995 108 L CB 0.949 42.789 42.059 -0.364 0.000 1.580 108 L HN 1.128 nan 8.230 nan 0.000 0.373 109 G N -0.479 108.188 108.800 -0.223 0.000 2.660 109 G HA2 0.607 4.567 3.960 0.001 0.000 0.290 109 G HA3 0.607 4.567 3.960 0.001 0.000 0.290 109 G C -1.638 173.142 174.900 -0.200 0.000 1.432 109 G CA -0.770 44.192 45.100 -0.229 0.000 0.807 109 G HN 0.578 nan 8.290 nan 0.000 0.485 110 I N 1.348 121.762 120.570 -0.261 0.000 2.441 110 I HA 0.458 4.629 4.170 0.001 0.000 0.287 110 I C 0.636 176.683 176.117 -0.117 0.000 1.049 110 I CA 0.172 61.352 61.300 -0.201 0.000 1.381 110 I CB 1.472 39.263 38.000 -0.348 0.000 1.409 110 I HN 0.437 nan 8.210 nan 0.000 0.523 111 S N 6.142 121.823 115.700 -0.032 0.000 2.840 111 S HA 0.688 5.159 4.470 0.001 0.000 0.307 111 S C -0.886 173.731 174.600 0.028 0.000 1.180 111 S CA -0.634 57.564 58.200 -0.003 0.000 0.846 111 S CB 1.336 64.535 63.200 -0.000 0.000 1.233 111 S HN 0.388 nan 8.310 nan 0.000 0.548 112 I N 2.327 122.910 120.570 0.022 0.000 2.406 112 I HA 0.457 4.627 4.170 0.001 0.000 0.290 112 I C -1.136 175.013 176.117 0.054 0.000 0.999 112 I CA -0.676 60.632 61.300 0.014 0.000 1.124 112 I CB 1.764 39.739 38.000 -0.041 0.000 1.289 112 I HN 0.394 nan 8.210 nan 0.000 0.441 113 L N 8.343 129.612 121.223 0.076 0.000 2.272 113 L HA 0.545 4.885 4.340 0.001 0.000 0.289 113 L C -1.334 175.653 176.870 0.196 0.000 1.032 113 L CA 0.121 55.035 54.840 0.123 0.000 0.810 113 L CB 0.636 42.770 42.059 0.126 0.000 1.205 113 L HN 0.483 nan 8.230 nan 0.000 0.422 114 Y N 4.102 124.412 120.300 0.017 0.000 2.728 114 Y HA 0.601 5.152 4.550 0.001 0.000 0.330 114 Y C -0.823 175.093 175.900 0.026 0.000 1.234 114 Y CA -1.401 56.707 58.100 0.014 0.000 1.070 114 Y CB 1.323 39.776 38.460 -0.011 0.000 1.300 114 Y HN 0.741 nan 8.280 nan 0.000 0.467 115 R N 2.039 122.243 120.500 -0.494 0.000 2.543 115 R HA 0.523 4.863 4.340 0.001 0.000 0.268 115 R C -0.843 175.304 176.300 -0.256 0.000 1.067 115 R CA -0.942 54.957 56.100 -0.335 0.000 1.142 115 R CB 1.065 31.144 30.300 -0.368 0.000 1.110 115 R HN 0.494 nan 8.270 nan 0.000 0.549 116 K N -0.026 120.298 120.400 -0.127 0.000 2.180 116 K HA 0.175 4.496 4.320 0.001 0.000 0.251 116 K C 0.534 177.092 176.600 -0.070 0.000 1.014 116 K CA 0.595 56.843 56.287 -0.065 0.000 0.913 116 K CB 0.438 32.917 32.500 -0.035 0.000 1.008 116 K HN 0.910 nan 8.250 nan 0.000 0.490 117 G N 1.106 109.890 108.800 -0.027 0.000 2.221 117 G HA2 -0.257 3.703 3.960 0.001 0.000 0.265 117 G HA3 -0.257 3.703 3.960 0.001 0.000 0.265 117 G C 0.027 174.923 174.900 -0.006 0.000 1.041 117 G CA 0.778 45.868 45.100 -0.016 0.000 0.807 117 G HN 0.712 nan 8.290 nan 0.000 0.502 118 T N -3.107 111.459 114.554 0.020 0.000 2.924 118 T HA 0.785 5.135 4.350 0.001 0.000 0.291 118 T C -0.526 174.225 174.700 0.084 0.000 1.045 118 T CA -0.768 61.373 62.100 0.068 0.000 1.015 118 T CB 2.679 71.643 68.868 0.160 0.000 1.103 118 T HN -0.002 nan 8.240 nan 0.000 0.496 119 P HA 0.134 nan 4.420 nan 0.000 0.229 119 P C 0.474 177.801 177.300 0.045 0.000 1.160 119 P CA 0.067 63.196 63.100 0.049 0.000 0.777 119 P CB 0.035 31.757 31.700 0.036 0.000 0.814 120 I N 1.794 122.407 120.570 0.071 0.000 2.683 120 I HA -0.055 4.115 4.170 0.001 0.000 0.286 120 I C 1.036 177.164 176.117 0.019 0.000 1.175 120 I CA 1.024 62.332 61.300 0.015 0.000 1.429 120 I CB 0.192 38.166 38.000 -0.044 0.000 1.371 120 I HN -0.007 nan 8.210 nan 0.000 0.569 121 D N 2.708 123.098 120.400 -0.017 0.000 2.497 121 D HA 0.079 4.719 4.640 0.001 0.000 0.256 121 D C -0.211 176.077 176.300 -0.020 0.000 1.273 121 D CA 0.148 54.145 54.000 -0.005 0.000 0.812 121 D CB 0.726 41.528 40.800 0.003 0.000 1.190 121 D HN 0.606 nan 8.370 nan 0.000 0.524 122 S N -1.637 114.034 115.700 -0.048 0.000 2.587 122 S HA 0.625 5.095 4.470 0.001 0.000 0.269 122 S C 0.918 175.472 174.600 -0.077 0.000 1.154 122 S CA -0.268 57.908 58.200 -0.041 0.000 0.824 122 S CB 0.962 64.148 63.200 -0.023 0.000 1.118 122 S HN -0.018 nan 8.310 nan 0.000 0.462 123 A N 0.421 123.223 122.820 -0.030 0.000 2.019 123 A HA -0.021 4.299 4.320 0.001 0.000 0.219 123 A C 1.569 179.107 177.584 -0.076 0.000 1.164 123 A CA 2.141 54.156 52.037 -0.037 0.000 0.644 123 A CB -1.260 17.843 19.000 0.173 0.000 0.805 123 A HN 0.945 nan 8.150 nan 0.000 0.449 124 D N -0.349 120.022 120.400 -0.048 0.000 2.123 124 D HA -0.127 4.513 4.640 0.001 0.000 0.200 124 D C 1.319 177.558 176.300 -0.101 0.000 0.976 124 D CA 1.230 55.189 54.000 -0.068 0.000 0.831 124 D CB -0.030 40.739 40.800 -0.051 0.000 0.974 124 D HN 0.340 nan 8.370 nan 0.000 0.469 125 D N -0.041 120.294 120.400 -0.107 0.000 2.149 125 D HA -0.140 4.500 4.640 0.001 0.000 0.198 125 D C 2.227 178.423 176.300 -0.174 0.000 0.990 125 D CA 0.630 54.561 54.000 -0.115 0.000 0.839 125 D CB -0.127 40.613 40.800 -0.101 0.000 0.948 125 D HN 0.340 nan 8.370 nan 0.000 0.460 126 L N 0.663 121.720 121.223 -0.277 0.000 2.056 126 L HA -0.108 4.233 4.340 0.001 0.000 0.207 126 L C 2.610 179.240 176.870 -0.399 0.000 1.078 126 L CA 0.947 55.520 54.840 -0.446 0.000 0.749 126 L CB -0.381 41.204 42.059 -0.789 0.000 0.901 126 L HN -0.039 nan 8.230 nan 0.000 0.433 127 A N 0.196 122.830 122.820 -0.311 0.000 1.978 127 A HA -0.214 4.107 4.320 0.001 0.000 0.220 127 A C 2.184 179.729 177.584 -0.065 0.000 1.170 127 A CA 1.560 53.512 52.037 -0.140 0.000 0.636 127 A CB -0.346 18.616 19.000 -0.064 0.000 0.810 127 A HN 0.352 nan 8.150 nan 0.000 0.448 128 K N -0.598 119.755 120.400 -0.078 0.000 2.504 128 K HA -0.029 4.292 4.320 0.001 0.000 0.195 128 K C 0.511 177.089 176.600 -0.037 0.000 1.036 128 K CA 0.860 57.120 56.287 -0.045 0.000 0.984 128 K CB -0.019 32.454 32.500 -0.045 0.000 0.788 128 K HN 0.858 nan 8.250 nan 0.000 0.488 129 Q N -1.476 118.289 119.800 -0.059 0.000 2.892 129 Q HA 0.294 4.634 4.340 0.001 0.000 0.307 129 Q C 0.287 176.249 176.000 -0.062 0.000 1.039 129 Q CA -0.819 54.958 55.803 -0.044 0.000 0.792 129 Q CB 1.009 29.718 28.738 -0.047 0.000 1.504 129 Q HN -0.035 nan 8.270 nan 0.000 0.487 130 T N -4.547 109.991 114.554 -0.027 0.000 3.130 130 T HA 0.301 4.652 4.350 0.001 0.000 0.288 130 T C 0.741 175.467 174.700 0.044 0.000 0.936 130 T CA -0.492 61.606 62.100 -0.004 0.000 0.897 130 T CB 0.137 69.076 68.868 0.119 0.000 1.178 130 T HN 0.332 nan 8.240 nan 0.000 0.543 131 K N 1.966 122.383 120.400 0.029 0.000 2.001 131 K HA 0.206 4.527 4.320 0.001 0.000 0.208 131 K C 0.937 177.578 176.600 0.070 0.000 1.048 131 K CA 0.726 57.045 56.287 0.054 0.000 0.932 131 K CB -0.387 32.140 32.500 0.044 0.000 0.715 131 K HN 0.489 nan 8.250 nan 0.000 0.437 132 I N 2.454 123.046 120.570 0.037 0.000 2.396 132 I HA 0.042 4.212 4.170 0.001 0.000 0.289 132 I C 0.601 176.742 176.117 0.040 0.000 1.056 132 I CA -0.279 61.053 61.300 0.053 0.000 1.365 132 I CB 0.653 38.634 38.000 -0.032 0.000 1.407 132 I HN 0.132 nan 8.210 nan 0.000 0.509 133 E N 6.926 127.213 120.200 0.144 0.000 2.349 133 E HA 0.363 4.714 4.350 0.001 0.000 0.265 133 E C -1.493 175.146 176.600 0.065 0.000 1.064 133 E CA -0.430 56.091 56.400 0.202 0.000 0.886 133 E CB 0.953 30.896 29.700 0.405 0.000 1.036 133 E HN 0.477 nan 8.360 nan 0.000 0.413 134 Y N 0.267 120.554 120.300 -0.022 0.000 2.581 134 Y HA 0.770 5.320 4.550 0.001 0.000 0.337 134 Y C -0.298 175.573 175.900 -0.048 0.000 1.108 134 Y CA -0.586 57.288 58.100 -0.377 0.000 1.033 134 Y CB 1.314 39.526 38.460 -0.413 0.000 1.318 134 Y HN 0.602 nan 8.280 nan 0.000 0.459 135 G N 0.173 108.964 108.800 -0.015 0.000 2.570 135 G HA2 0.829 4.790 3.960 0.001 0.000 0.310 135 G HA3 0.829 4.790 3.960 0.001 0.000 0.310 135 G C -1.904 173.100 174.900 0.174 0.000 1.266 135 G CA -0.385 44.816 45.100 0.168 0.000 0.825 135 G HN 1.472 nan 8.290 nan 0.000 0.483 136 A N -1.608 121.341 122.820 0.215 0.000 2.568 136 A HA 0.771 5.092 4.320 0.001 0.000 0.291 136 A C -0.965 176.732 177.584 0.190 0.000 1.159 136 A CA -0.404 51.754 52.037 0.201 0.000 0.679 136 A CB 0.928 20.051 19.000 0.205 0.000 1.285 136 A HN 1.532 nan 8.150 nan 0.000 0.428 137 V N 1.716 121.723 119.914 0.155 0.000 2.529 137 V HA 0.174 4.295 4.120 0.001 0.000 0.292 137 V C 1.060 177.227 176.094 0.122 0.000 1.028 137 V CA 0.174 62.546 62.300 0.120 0.000 1.074 137 V CB 0.456 32.328 31.823 0.081 0.000 0.958 137 V HN 0.836 nan 8.190 nan 0.000 0.481 138 R N 4.840 125.409 120.500 0.114 0.000 2.484 138 R HA 0.032 4.373 4.340 0.001 0.000 0.293 138 R C 0.413 176.772 176.300 0.098 0.000 1.023 138 R CA 0.409 56.580 56.100 0.119 0.000 1.037 138 R CB -0.106 30.251 30.300 0.095 0.000 0.951 138 R HN 0.894 nan 8.270 nan 0.000 0.418 139 D N 1.080 121.543 120.400 0.104 0.000 3.028 139 D HA -0.143 4.497 4.640 0.001 0.000 0.207 139 D C 0.237 176.574 176.300 0.061 0.000 1.100 139 D CA 1.598 55.642 54.000 0.074 0.000 0.995 139 D CB -1.352 39.485 40.800 0.061 0.000 1.108 139 D HN 0.754 nan 8.370 nan 0.000 0.421 140 G N -0.533 108.303 108.800 0.059 0.000 2.580 140 G HA2 0.362 4.323 3.960 0.001 0.000 0.278 140 G HA3 0.362 4.323 3.960 0.001 0.000 0.278 140 G C 1.143 176.066 174.900 0.038 0.000 1.212 140 G CA 0.383 45.494 45.100 0.019 0.000 0.939 140 G HN 0.052 nan 8.290 nan 0.000 0.513 141 S N -0.642 115.067 115.700 0.014 0.000 2.399 141 S HA -0.130 4.340 4.470 0.001 0.000 0.231 141 S C 2.581 177.217 174.600 0.060 0.000 1.022 141 S CA 1.740 59.961 58.200 0.035 0.000 0.983 141 S CB -0.242 62.963 63.200 0.009 0.000 0.803 141 S HN 0.647 nan 8.310 nan 0.000 0.480 142 T N 2.328 116.926 114.554 0.073 0.000 2.708 142 T HA -0.043 4.308 4.350 0.001 0.000 0.266 142 T C 1.780 176.664 174.700 0.308 0.000 1.037 142 T CA 1.209 63.402 62.100 0.154 0.000 1.146 142 T CB -0.293 68.677 68.868 0.170 0.000 0.865 142 T HN 0.334 nan 8.240 nan 0.000 0.435 143 M N 0.909 120.656 119.600 0.245 0.000 2.080 143 M HA -0.171 4.309 4.480 0.001 0.000 0.260 143 M C 2.255 178.586 176.300 0.052 0.000 1.068 143 M CA 1.709 57.159 55.300 0.250 0.000 1.109 143 M CB -0.644 32.078 32.600 0.204 0.000 1.342 143 M HN 0.199 nan 8.290 nan 0.000 0.405 144 T N 0.818 115.376 114.554 0.007 0.000 2.699 144 T HA -0.211 4.140 4.350 0.001 0.000 0.268 144 T C 1.310 175.928 174.700 -0.135 0.000 1.036 144 T CA 1.822 63.865 62.100 -0.095 0.000 1.147 144 T CB -0.640 68.220 68.868 -0.014 0.000 0.862 144 T HN 0.529 nan 8.240 nan 0.000 0.446 145 F N 1.343 121.182 119.950 -0.185 0.000 2.065 145 F HA -0.125 4.402 4.527 0.001 0.000 0.298 145 F C 1.700 177.267 175.800 -0.388 0.000 1.112 145 F CA 1.271 59.086 58.000 -0.309 0.000 1.212 145 F CB -0.652 38.088 39.000 -0.433 0.000 0.975 145 F HN 0.122 nan 8.300 nan 0.000 0.476 146 F N 0.836 120.588 119.950 -0.331 0.000 2.234 146 F HA -0.088 4.440 4.527 0.001 0.000 0.299 146 F C 2.526 177.926 175.800 -0.667 0.000 1.087 146 F CA 1.718 59.489 58.000 -0.382 0.000 1.340 146 F CB -0.799 38.237 39.000 0.060 0.000 1.031 146 F HN -0.034 nan 8.300 nan 0.000 0.500 147 K N 0.332 120.192 120.400 -0.901 0.000 2.097 147 K HA -0.151 4.170 4.320 0.001 0.000 0.205 147 K C 1.776 177.949 176.600 -0.711 0.000 1.050 147 K CA 1.165 56.551 56.287 -1.503 0.000 0.938 147 K CB 0.100 31.837 32.500 -1.271 0.000 0.718 147 K HN -0.015 nan 8.250 nan 0.000 0.442 148 K N 0.638 120.748 120.400 -0.484 0.000 2.379 148 K HA 0.073 4.393 4.320 0.001 0.000 0.194 148 K C 0.785 177.205 176.600 -0.300 0.000 1.031 148 K CA 0.074 56.176 56.287 -0.308 0.000 1.037 148 K CB 0.343 32.710 32.500 -0.220 0.000 0.824 148 K HN 0.028 nan 8.250 nan 0.000 0.516 149 S N 1.149 116.588 115.700 -0.436 0.000 2.573 149 S HA 0.046 4.516 4.470 0.001 0.000 0.277 149 S C 0.688 175.203 174.600 -0.143 0.000 1.346 149 S CA 0.233 58.212 58.200 -0.368 0.000 1.034 149 S CB 0.577 63.448 63.200 -0.548 0.000 0.879 149 S HN 0.150 nan 8.310 nan 0.000 0.528 150 K N 2.439 122.788 120.400 -0.085 0.000 2.447 150 K HA 0.285 4.605 4.320 0.001 0.000 0.205 150 K C -0.469 176.121 176.600 -0.017 0.000 1.059 150 K CA -0.306 55.961 56.287 -0.033 0.000 1.065 150 K CB 0.396 32.874 32.500 -0.038 0.000 0.885 150 K HN 0.501 nan 8.250 nan 0.000 0.545 151 I N 2.441 123.006 120.570 -0.009 0.000 2.471 151 I HA -0.066 4.104 4.170 0.001 0.000 0.286 151 I C 1.869 177.943 176.117 -0.072 0.000 1.079 151 I CA 0.582 61.847 61.300 -0.057 0.000 1.398 151 I CB 0.997 38.940 38.000 -0.095 0.000 1.403 151 I HN 0.180 nan 8.210 nan 0.000 0.530 152 S N 4.600 120.251 115.700 -0.082 0.000 2.369 152 S HA -0.267 4.203 4.470 0.001 0.000 0.225 152 S C 1.738 176.308 174.600 -0.050 0.000 1.043 152 S CA 2.158 60.330 58.200 -0.048 0.000 1.074 152 S CB -0.900 62.269 63.200 -0.052 0.000 0.962 152 S HN 0.735 nan 8.310 nan 0.000 0.433 153 T N 1.182 115.635 114.554 -0.168 0.000 2.737 153 T HA -0.106 4.245 4.350 0.001 0.000 0.269 153 T C 1.535 176.258 174.700 0.040 0.000 1.040 153 T CA 1.883 63.891 62.100 -0.152 0.000 1.142 153 T CB -0.578 68.094 68.868 -0.327 0.000 0.861 153 T HN 0.551 nan 8.240 nan 0.000 0.456 154 Y N 1.213 121.612 120.300 0.165 0.000 2.395 154 Y HA 0.160 4.710 4.550 0.001 0.000 0.293 154 Y C 2.369 178.444 175.900 0.292 0.000 1.123 154 Y CA -0.416 57.859 58.100 0.292 0.000 1.227 154 Y CB -0.617 37.914 38.460 0.119 0.000 1.012 154 Y HN 0.350 nan 8.280 nan 0.000 0.552 155 E N 0.378 120.752 120.200 0.290 0.000 2.072 155 E HA -0.198 4.152 4.350 0.001 0.000 0.191 155 E C 2.110 178.883 176.600 0.288 0.000 0.985 155 E CA 1.037 57.596 56.400 0.265 0.000 0.801 155 E CB -0.019 29.769 29.700 0.147 0.000 0.750 155 E HN 0.336 nan 8.360 nan 0.000 0.452 156 K N 0.556 121.088 120.400 0.221 0.000 2.057 156 K HA -0.123 4.197 4.320 0.001 0.000 0.206 156 K C 2.103 178.866 176.600 0.273 0.000 1.050 156 K CA 1.211 57.614 56.287 0.194 0.000 0.935 156 K CB 0.033 32.609 32.500 0.127 0.000 0.715 156 K HN 0.057 nan 8.250 nan 0.000 0.439 157 M N -0.412 119.396 119.600 0.345 0.000 2.159 157 M HA -0.190 4.291 4.480 0.001 0.000 0.263 157 M C 2.038 178.597 176.300 0.432 0.000 1.063 157 M CA 1.442 57.003 55.300 0.435 0.000 1.110 157 M CB -0.381 32.431 32.600 0.352 0.000 1.374 157 M HN 0.432 nan 8.290 nan 0.000 0.411 158 W N 1.140 122.582 121.300 0.237 0.000 2.388 158 W HA -0.152 4.508 4.660 0.000 0.000 0.294 158 W C 2.167 178.760 176.519 0.123 0.000 1.212 158 W CA 1.274 58.724 57.345 0.175 0.000 1.271 158 W CB -0.066 29.507 29.460 0.188 0.000 1.126 158 W HN 0.214 nan 8.180 nan 0.000 0.535 159 A N 0.625 123.466 122.820 0.034 0.000 1.908 159 A HA -0.281 4.040 4.320 0.001 0.000 0.218 159 A C 1.828 179.307 177.584 -0.175 0.000 1.181 159 A CA 1.812 53.771 52.037 -0.130 0.000 0.627 159 A CB -1.535 17.484 19.000 0.031 0.000 0.818 159 A HN 0.482 nan 8.150 nan 0.000 0.445 160 F N -0.056 119.793 119.950 -0.169 0.000 2.128 160 F HA -0.075 4.452 4.527 0.001 0.000 0.295 160 F C 2.294 177.886 175.800 -0.347 0.000 1.100 160 F CA 1.849 59.711 58.000 -0.231 0.000 1.260 160 F CB -0.278 38.597 39.000 -0.209 0.000 1.009 160 F HN 0.136 nan 8.300 nan 0.000 0.476 161 M N 0.068 119.565 119.600 -0.171 0.000 2.108 161 M HA -0.205 4.275 4.480 0.001 0.000 0.261 161 M C 2.279 178.287 176.300 -0.487 0.000 1.066 161 M CA 2.119 57.265 55.300 -0.257 0.000 1.107 161 M CB -0.607 31.985 32.600 -0.013 0.000 1.356 161 M HN 0.360 nan 8.290 nan 0.000 0.406 162 S N -0.418 114.795 115.700 -0.811 0.000 2.527 162 S HA 0.016 4.486 4.470 0.001 0.000 0.222 162 S C 1.091 175.387 174.600 -0.506 0.000 0.985 162 S CA 0.073 57.782 58.200 -0.818 0.000 0.921 162 S CB -0.708 61.677 63.200 -1.358 0.000 0.772 162 S HN 0.485 nan 8.310 nan 0.000 0.529 163 S N 1.459 116.863 115.700 -0.492 0.000 2.596 163 S HA 0.365 4.836 4.470 0.001 0.000 0.260 163 S C 0.310 174.707 174.600 -0.339 0.000 1.336 163 S CA -0.665 57.306 58.200 -0.381 0.000 0.993 163 S CB -0.104 62.855 63.200 -0.402 0.000 0.923 163 S HN 0.505 nan 8.310 nan 0.000 0.567 164 R N 0.930 121.279 120.500 -0.252 0.000 3.322 164 R HA -0.204 4.137 4.340 0.001 0.000 0.253 164 R C 0.004 176.202 176.300 -0.171 0.000 0.987 164 R CA 0.798 56.778 56.100 -0.199 0.000 0.666 164 R CB -2.693 27.473 30.300 -0.225 0.000 1.072 164 R HN 0.841 nan 8.270 nan 0.000 0.447 165 Q N -0.908 118.800 119.800 -0.152 0.000 2.494 165 Q HA -0.328 4.012 4.340 0.001 0.000 0.266 165 Q C -0.435 175.492 176.000 -0.121 0.000 1.053 165 Q CA 1.359 57.092 55.803 -0.116 0.000 1.029 165 Q CB -0.951 27.736 28.738 -0.085 0.000 1.423 165 Q HN 0.718 nan 8.270 nan 0.000 0.516 166 Q N -2.408 117.286 119.800 -0.176 0.000 2.494 166 Q HA -0.280 4.061 4.340 0.001 0.000 0.272 166 Q C 0.938 176.864 176.000 -0.122 0.000 1.145 166 Q CA 0.710 56.417 55.803 -0.160 0.000 0.943 166 Q CB -2.006 26.683 28.738 -0.082 0.000 1.338 166 Q HN 0.754 nan 8.270 nan 0.000 0.492 167 S N -1.411 114.199 115.700 -0.151 0.000 2.442 167 S HA -0.008 4.462 4.470 0.001 0.000 0.236 167 S C 1.808 176.353 174.600 -0.092 0.000 1.007 167 S CA 0.722 58.852 58.200 -0.115 0.000 0.965 167 S CB 0.067 63.192 63.200 -0.125 0.000 0.773 167 S HN 0.573 nan 8.310 nan 0.000 0.504 168 A N 0.933 123.690 122.820 -0.105 0.000 2.167 168 A HA 0.423 4.744 4.320 0.001 0.000 0.214 168 A C 0.937 178.607 177.584 0.142 0.000 1.151 168 A CA 0.060 52.120 52.037 0.038 0.000 0.735 168 A CB -0.403 18.583 19.000 -0.024 0.000 0.802 168 A HN 0.560 nan 8.150 nan 0.000 0.467 169 L N 0.279 121.537 121.223 0.059 0.000 2.399 169 L HA 0.524 4.865 4.340 0.001 0.000 0.265 169 L C -0.007 176.902 176.870 0.065 0.000 1.089 169 L CA -0.911 53.994 54.840 0.108 0.000 0.802 169 L CB 1.475 43.591 42.059 0.095 0.000 1.180 169 L HN 0.163 nan 8.230 nan 0.000 0.454 170 V N -1.199 118.770 119.914 0.092 0.000 2.960 170 V HA 0.419 4.539 4.120 0.001 0.000 0.315 170 V C 0.430 176.561 176.094 0.061 0.000 1.087 170 V CA -0.899 61.430 62.300 0.048 0.000 0.982 170 V CB 1.794 33.651 31.823 0.056 0.000 1.039 170 V HN 0.681 nan 8.190 nan 0.000 0.437 171 K N 1.514 121.940 120.400 0.043 0.000 2.155 171 K HA 0.076 4.397 4.320 0.001 0.000 0.203 171 K C 0.198 176.836 176.600 0.063 0.000 1.052 171 K CA 1.723 58.041 56.287 0.050 0.000 0.948 171 K CB -0.102 32.421 32.500 0.038 0.000 0.728 171 K HN 0.998 nan 8.250 nan 0.000 0.448 172 N N -2.765 115.974 118.700 0.065 0.000 2.825 172 N HA 0.132 4.872 4.740 0.001 0.000 0.253 172 N C -0.082 175.478 175.510 0.082 0.000 1.426 172 N CA -0.656 52.438 53.050 0.074 0.000 0.851 172 N CB 1.152 39.683 38.487 0.073 0.000 1.470 172 N HN -0.353 nan 8.380 nan 0.000 0.517 173 S N -0.453 115.299 115.700 0.088 0.000 2.374 173 S HA -0.176 4.295 4.470 0.001 0.000 0.227 173 S C 0.673 175.334 174.600 0.101 0.000 1.037 173 S CA 1.683 59.944 58.200 0.102 0.000 1.024 173 S CB -0.555 62.707 63.200 0.103 0.000 0.861 173 S HN 0.648 nan 8.310 nan 0.000 0.456 174 D N 0.803 121.255 120.400 0.086 0.000 2.117 174 D HA -0.110 4.530 4.640 0.001 0.000 0.197 174 D C 1.971 178.310 176.300 0.066 0.000 0.987 174 D CA 0.971 55.017 54.000 0.077 0.000 0.829 174 D CB -0.394 40.446 40.800 0.066 0.000 0.961 174 D HN 0.586 nan 8.370 nan 0.000 0.460 175 E N 0.312 120.545 120.200 0.055 0.000 2.110 175 E HA -0.123 4.228 4.350 0.001 0.000 0.193 175 E C 2.102 178.722 176.600 0.033 0.000 0.988 175 E CA 1.245 57.664 56.400 0.031 0.000 0.804 175 E CB -0.223 29.488 29.700 0.018 0.000 0.745 175 E HN 0.254 nan 8.360 nan 0.000 0.458 176 G N 1.311 110.160 108.800 0.082 0.000 2.402 176 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 176 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 176 G C 1.601 176.611 174.900 0.184 0.000 1.162 176 G CA 0.850 46.044 45.100 0.157 0.000 0.777 176 G HN 0.252 nan 8.290 nan 0.000 0.539 177 I N 0.242 120.897 120.570 0.142 0.000 2.226 177 I HA -0.174 3.996 4.170 0.001 0.000 0.245 177 I C 2.969 179.149 176.117 0.104 0.000 1.100 177 I CA 0.914 62.293 61.300 0.131 0.000 1.374 177 I CB -0.168 37.895 38.000 0.106 0.000 1.057 177 I HN 0.112 nan 8.210 nan 0.000 0.413 178 Q N 0.382 120.225 119.800 0.072 0.000 2.124 178 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 178 Q C 2.232 178.257 176.000 0.042 0.000 0.977 178 Q CA 1.344 57.176 55.803 0.047 0.000 0.850 178 Q CB -0.473 28.282 28.738 0.028 0.000 0.901 178 Q HN 0.468 nan 8.270 nan 0.000 0.429 179 R N 0.085 120.601 120.500 0.027 0.000 2.115 179 R HA -0.070 4.271 4.340 0.001 0.000 0.230 179 R C 2.104 178.483 176.300 0.130 0.000 1.111 179 R CA 0.835 56.917 56.100 -0.029 0.000 0.976 179 R CB 0.129 30.255 30.300 -0.291 0.000 0.870 179 R HN 0.054 nan 8.270 nan 0.000 0.445 180 V N 0.946 121.010 119.914 0.249 0.000 2.379 180 V HA -0.191 3.929 4.120 0.001 0.000 0.245 180 V C 2.179 178.359 176.094 0.143 0.000 1.044 180 V CA 1.408 63.884 62.300 0.293 0.000 1.036 180 V CB -0.242 31.744 31.823 0.272 0.000 0.664 180 V HN 0.340 nan 8.190 nan 0.000 0.453 181 L N -0.457 120.823 121.223 0.094 0.000 2.217 181 L HA -0.099 4.241 4.340 0.001 0.000 0.211 181 L C 2.338 179.229 176.870 0.035 0.000 1.107 181 L CA 1.486 56.353 54.840 0.046 0.000 0.783 181 L CB -0.515 41.566 42.059 0.036 0.000 0.919 181 L HN 0.372 nan 8.230 nan 0.000 0.442 182 T N -2.252 112.330 114.554 0.046 0.000 3.042 182 T HA 0.033 4.383 4.350 0.001 0.000 0.245 182 T C 0.920 175.646 174.700 0.043 0.000 1.029 182 T CA 0.878 62.998 62.100 0.033 0.000 1.120 182 T CB 0.196 69.076 68.868 0.020 0.000 0.917 182 T HN 0.435 nan 8.240 nan 0.000 0.467 183 T N -0.325 114.273 114.554 0.073 0.000 2.841 183 T HA 0.499 4.849 4.350 0.001 0.000 0.276 183 T C -1.100 173.695 174.700 0.159 0.000 1.003 183 T CA -0.765 61.392 62.100 0.096 0.000 0.995 183 T CB 1.465 70.384 68.868 0.086 0.000 1.260 183 T HN -0.176 nan 8.240 nan 0.000 0.581 184 D N 0.662 121.172 120.400 0.183 0.000 2.558 184 D HA 0.290 4.930 4.640 0.001 0.000 0.221 184 D C -1.504 175.016 176.300 0.366 0.000 1.143 184 D CA -0.154 53.995 54.000 0.248 0.000 1.010 184 D CB -0.877 40.037 40.800 0.190 0.000 1.068 184 D HN 0.494 nan 8.370 nan 0.000 0.511 185 Y N 1.267 121.725 120.300 0.263 0.000 2.492 185 Y HA 0.611 5.162 4.550 0.001 0.000 0.346 185 Y C -1.389 174.702 175.900 0.318 0.000 0.997 185 Y CA -1.146 57.094 58.100 0.234 0.000 1.025 185 Y CB 1.613 40.167 38.460 0.156 0.000 1.263 185 Y HN 0.207 nan 8.280 nan 0.000 0.454 186 A N 5.390 127.950 122.820 -0.433 0.000 2.342 186 A HA 0.701 5.022 4.320 0.001 0.000 0.323 186 A C -2.218 175.015 177.584 -0.587 0.000 1.125 186 A CA -0.689 51.152 52.037 -0.328 0.000 0.785 186 A CB 1.235 19.947 19.000 -0.480 0.000 1.221 186 A HN 0.727 nan 8.150 nan 0.000 0.463 187 L N 3.239 124.349 121.223 -0.188 0.000 2.305 187 L HA 0.462 4.802 4.340 0.001 0.000 0.284 187 L C -0.972 175.906 176.870 0.013 0.000 1.013 187 L CA -0.504 54.305 54.840 -0.052 0.000 0.819 187 L CB 1.189 43.348 42.059 0.166 0.000 1.227 187 L HN 0.566 nan 8.230 nan 0.000 0.417 188 L N 6.475 127.714 121.223 0.027 0.000 2.361 188 L HA 0.370 4.710 4.340 0.001 0.000 0.278 188 L C -0.008 176.931 176.870 0.116 0.000 1.113 188 L CA 0.534 55.421 54.840 0.078 0.000 0.849 188 L CB 0.608 42.731 42.059 0.107 0.000 1.155 188 L HN 0.848 nan 8.230 nan 0.000 0.452 189 M N 2.829 122.488 119.600 0.098 0.000 2.569 189 M HA 0.370 4.851 4.480 0.001 0.000 0.279 189 M C -0.980 175.361 176.300 0.068 0.000 1.253 189 M CA -0.700 54.658 55.300 0.097 0.000 0.867 189 M CB 2.695 35.364 32.600 0.114 0.000 1.727 189 M HN 0.499 nan 8.290 nan 0.000 0.467 190 E N 1.370 121.612 120.200 0.069 0.000 2.376 190 E HA 0.082 4.432 4.350 0.001 0.000 0.266 190 E C 0.926 177.572 176.600 0.076 0.000 1.009 190 E CA 0.323 56.746 56.400 0.039 0.000 0.902 190 E CB 0.895 30.634 29.700 0.065 0.000 0.972 190 E HN 0.786 nan 8.360 nan 0.000 0.439 191 S N 2.223 117.935 115.700 0.021 0.000 2.380 191 S HA -0.293 4.177 4.470 0.001 0.000 0.229 191 S C 2.012 176.691 174.600 0.131 0.000 1.043 191 S CA 2.025 60.254 58.200 0.049 0.000 1.038 191 S CB -0.938 62.254 63.200 -0.014 0.000 0.872 191 S HN 0.742 nan 8.310 nan 0.000 0.456 192 T N -0.252 114.392 114.554 0.150 0.000 2.759 192 T HA -0.062 4.288 4.350 0.001 0.000 0.269 192 T C 1.973 177.004 174.700 0.553 0.000 1.042 192 T CA 1.644 63.934 62.100 0.316 0.000 1.140 192 T CB -0.960 68.126 68.868 0.364 0.000 0.864 192 T HN 0.416 nan 8.240 nan 0.000 0.455 193 S N 1.130 117.075 115.700 0.409 0.000 2.387 193 S HA 0.196 4.667 4.470 0.001 0.000 0.226 193 S C 1.975 176.761 174.600 0.310 0.000 1.026 193 S CA 0.732 59.147 58.200 0.358 0.000 0.972 193 S CB -0.419 62.940 63.200 0.264 0.000 0.814 193 S HN 0.497 nan 8.310 nan 0.000 0.477 194 I N 1.686 122.403 120.570 0.244 0.000 2.226 194 I HA -0.201 3.969 4.170 0.001 0.000 0.245 194 I C 2.407 178.650 176.117 0.210 0.000 1.100 194 I CA 1.239 62.653 61.300 0.189 0.000 1.374 194 I CB -0.461 37.621 38.000 0.137 0.000 1.057 194 I HN 0.334 nan 8.210 nan 0.000 0.413 195 E N 0.186 120.552 120.200 0.278 0.000 2.058 195 E HA -0.290 4.060 4.350 0.001 0.000 0.194 195 E C 2.122 178.927 176.600 0.342 0.000 0.997 195 E CA 1.684 58.269 56.400 0.309 0.000 0.801 195 E CB -0.340 29.587 29.700 0.378 0.000 0.746 195 E HN 0.454 nan 8.360 nan 0.000 0.450 196 Y N 1.376 121.827 120.300 0.252 0.000 2.097 196 Y HA -0.276 4.274 4.550 0.001 0.000 0.282 196 Y C 2.202 178.087 175.900 -0.025 0.000 1.152 196 Y CA 1.317 59.374 58.100 -0.071 0.000 1.136 196 Y CB -0.397 37.845 38.460 -0.363 0.000 0.975 196 Y HN -0.171 nan 8.280 nan 0.000 0.498 197 V N -0.107 119.844 119.914 0.060 0.000 2.307 197 V HA -0.324 3.797 4.120 0.001 0.000 0.245 197 V C 2.524 178.597 176.094 -0.034 0.000 1.045 197 V CA 2.563 64.855 62.300 -0.015 0.000 1.024 197 V CB -1.424 30.453 31.823 0.089 0.000 0.651 197 V HN 0.684 nan 8.190 nan 0.000 0.449 198 T N -2.265 112.305 114.554 0.027 0.000 2.929 198 T HA -0.238 4.112 4.350 0.001 0.000 0.271 198 T C 1.670 176.366 174.700 -0.007 0.000 1.085 198 T CA 1.160 63.273 62.100 0.022 0.000 1.125 198 T CB -0.291 68.608 68.868 0.053 0.000 0.874 198 T HN 0.449 nan 8.240 nan 0.000 0.494 199 Q N 0.488 120.269 119.800 -0.032 0.000 2.435 199 Q HA 0.150 4.490 4.340 0.001 0.000 0.207 199 Q C 1.792 177.729 176.000 -0.105 0.000 0.956 199 Q CA 0.612 56.386 55.803 -0.049 0.000 0.917 199 Q CB 0.154 28.870 28.738 -0.036 0.000 0.997 199 Q HN 0.620 nan 8.270 nan 0.000 0.497 200 R N -0.475 119.936 120.500 -0.149 0.000 2.509 200 R HA 0.202 4.543 4.340 0.001 0.000 0.297 200 R C -0.102 176.147 176.300 -0.085 0.000 0.951 200 R CA -0.046 55.965 56.100 -0.148 0.000 1.103 200 R CB 0.843 30.990 30.300 -0.254 0.000 1.283 200 R HN -0.046 nan 8.270 nan 0.000 0.534 201 N N 0.221 118.887 118.700 -0.057 0.000 2.640 201 N HA 0.087 4.827 4.740 0.001 0.000 0.262 201 N C -0.110 175.389 175.510 -0.018 0.000 1.174 201 N CA -0.230 52.802 53.050 -0.029 0.000 0.791 201 N CB 1.518 39.995 38.487 -0.016 0.000 1.279 201 N HN 0.051 nan 8.380 nan 0.000 0.535 202 c N 0.366 118.955 118.600 -0.018 0.000 2.430 202 c HA 0.003 4.573 4.570 0.001 0.000 0.288 202 c C 2.088 176.171 174.090 -0.012 0.000 1.448 202 c CA 0.045 56.367 56.329 -0.012 0.000 1.784 202 c CB -0.800 41.703 42.510 -0.011 0.000 1.776 202 c HN 0.616 nan 8.230 nan 0.000 0.547 203 N N 0.964 119.655 118.700 -0.015 0.000 2.354 203 N HA 0.108 4.848 4.740 0.001 0.000 0.179 203 N C 0.502 175.996 175.510 -0.028 0.000 1.021 203 N CA 0.696 53.731 53.050 -0.024 0.000 0.887 203 N CB 0.076 38.549 38.487 -0.024 0.000 0.974 203 N HN 0.520 nan 8.380 nan 0.000 0.437 204 L N -0.351 120.866 121.223 -0.009 0.000 2.387 204 L HA 0.460 4.800 4.340 0.001 0.000 0.266 204 L C 0.531 177.413 176.870 0.020 0.000 1.059 204 L CA -0.329 54.515 54.840 0.006 0.000 0.801 204 L CB 1.810 43.887 42.059 0.029 0.000 1.223 204 L HN -0.130 nan 8.230 nan 0.000 0.456 205 T N -0.295 114.283 114.554 0.041 0.000 2.802 205 T HA 0.174 4.524 4.350 0.001 0.000 0.311 205 T C -1.517 173.229 174.700 0.076 0.000 1.405 205 T CA -0.584 61.547 62.100 0.052 0.000 1.016 205 T CB 1.896 70.787 68.868 0.039 0.000 1.352 205 T HN 0.647 nan 8.240 nan 0.000 0.498 206 Q N 2.156 121.998 119.800 0.069 0.000 2.259 206 Q HA 0.531 4.871 4.340 0.001 0.000 0.249 206 Q C -0.851 175.187 176.000 0.064 0.000 0.914 206 Q CA -0.703 55.141 55.803 0.069 0.000 0.904 206 Q CB 0.574 29.347 28.738 0.059 0.000 1.213 206 Q HN 0.510 nan 8.270 nan 0.000 0.428 207 I N 3.887 124.493 120.570 0.060 0.000 2.339 207 I HA 0.421 4.592 4.170 0.001 0.000 0.290 207 I C 0.894 177.022 176.117 0.019 0.000 0.994 207 I CA 0.643 61.969 61.300 0.045 0.000 1.191 207 I CB 0.179 38.201 38.000 0.038 0.000 1.343 207 I HN 0.966 nan 8.210 nan 0.000 0.458 208 G N 5.066 113.875 108.800 0.016 0.000 2.697 208 G HA2 -0.061 3.899 3.960 0.001 0.000 0.240 208 G HA3 -0.061 3.899 3.960 0.001 0.000 0.240 208 G C 0.151 175.056 174.900 0.008 0.000 1.346 208 G CA -0.203 44.902 45.100 0.009 0.000 0.887 208 G HN 0.985 nan 8.290 nan 0.000 0.569 209 G N -1.607 107.195 108.800 0.003 0.000 2.940 209 G HA2 0.684 4.645 3.960 0.001 0.000 0.164 209 G HA3 0.684 4.645 3.960 0.001 0.000 0.164 209 G C 0.122 175.010 174.900 -0.020 0.000 1.326 209 G CA -0.639 44.457 45.100 -0.007 0.000 1.020 209 G HN 0.989 nan 8.290 nan 0.000 0.586 210 L N 1.000 122.199 121.223 -0.040 0.000 2.350 210 L HA 0.364 4.704 4.340 0.001 0.000 0.275 210 L C 1.028 177.849 176.870 -0.082 0.000 1.099 210 L CA -0.350 54.444 54.840 -0.077 0.000 0.808 210 L CB 1.623 43.621 42.059 -0.101 0.000 1.149 210 L HN 0.627 nan 8.230 nan 0.000 0.442 211 I N -1.394 119.094 120.570 -0.138 0.000 3.904 211 I HA 0.286 4.457 4.170 0.001 0.000 0.333 211 I C -0.531 175.430 176.117 -0.260 0.000 1.361 211 I CA -0.118 61.104 61.300 -0.130 0.000 1.116 211 I CB 0.024 37.950 38.000 -0.124 0.000 1.028 211 I HN 0.673 nan 8.210 nan 0.000 0.398 212 D N -0.026 120.196 120.400 -0.295 0.000 2.807 212 D HA 0.164 4.804 4.640 0.001 0.000 0.279 212 D C -1.418 174.724 176.300 -0.264 0.000 1.247 212 D CA -0.455 53.350 54.000 -0.325 0.000 0.749 212 D CB 1.392 41.820 40.800 -0.621 0.000 1.264 212 D HN -0.090 nan 8.370 nan 0.000 0.421 213 S N -0.321 115.245 115.700 -0.223 0.000 2.596 213 S HA 0.630 5.100 4.470 0.001 0.000 0.318 213 S C -0.950 173.517 174.600 -0.222 0.000 1.097 213 S CA -0.617 57.463 58.200 -0.200 0.000 1.080 213 S CB 0.196 63.309 63.200 -0.146 0.000 0.991 213 S HN 0.399 nan 8.310 nan 0.000 0.471 214 K N 2.080 122.319 120.400 -0.268 0.000 2.378 214 K HA 0.847 5.167 4.320 0.001 0.000 0.244 214 K C -0.158 176.221 176.600 -0.368 0.000 1.039 214 K CA -1.158 54.949 56.287 -0.301 0.000 0.863 214 K CB 1.909 34.213 32.500 -0.326 0.000 1.326 214 K HN 0.604 nan 8.250 nan 0.000 0.460 215 G N 0.068 108.624 108.800 -0.408 0.000 2.690 215 G HA2 0.518 4.478 3.960 0.001 0.000 0.293 215 G HA3 0.518 4.478 3.960 0.001 0.000 0.293 215 G C -1.947 172.644 174.900 -0.515 0.000 1.399 215 G CA -0.400 44.414 45.100 -0.477 0.000 0.890 215 G HN 0.250 nan 8.290 nan 0.000 0.485 216 Y N -0.208 119.760 120.300 -0.554 0.000 2.342 216 Y HA 0.717 5.267 4.550 0.001 0.000 0.334 216 Y C 0.838 176.254 175.900 -0.806 0.000 1.067 216 Y CA -0.898 56.786 58.100 -0.693 0.000 1.128 216 Y CB 2.197 40.111 38.460 -0.909 0.000 1.200 216 Y HN 0.752 nan 8.280 nan 0.000 0.464 217 G N 0.980 109.671 108.800 -0.182 0.000 2.642 217 G HA2 0.549 4.510 3.960 0.001 0.000 0.293 217 G HA3 0.549 4.510 3.960 0.001 0.000 0.293 217 G C -1.712 173.486 174.900 0.497 0.000 1.341 217 G CA -0.865 44.319 45.100 0.141 0.000 0.916 217 G HN 0.401 nan 8.290 nan 0.000 0.474 218 V N 0.512 120.725 119.914 0.498 0.000 2.530 218 V HA 0.544 4.664 4.120 0.001 0.000 0.282 218 V C 1.173 177.399 176.094 0.221 0.000 1.048 218 V CA 0.167 62.657 62.300 0.318 0.000 0.997 218 V CB 1.071 33.003 31.823 0.182 0.000 0.987 218 V HN 0.914 nan 8.190 nan 0.000 0.477 219 G N 3.207 112.044 108.800 0.061 0.000 2.377 219 G HA2 0.654 4.614 3.960 0.001 0.000 0.299 219 G HA3 0.654 4.614 3.960 0.001 0.000 0.299 219 G C -0.164 174.608 174.900 -0.213 0.000 1.150 219 G CA 0.020 44.992 45.100 -0.212 0.000 0.847 219 G HN 0.886 nan 8.290 nan 0.000 0.501 220 T N -0.202 114.189 114.554 -0.271 0.000 2.883 220 T HA 0.699 5.050 4.350 0.001 0.000 0.301 220 T C -3.191 171.347 174.700 -0.270 0.000 1.158 220 T CA -1.786 60.183 62.100 -0.219 0.000 1.007 220 T CB 2.463 71.260 68.868 -0.118 0.000 1.186 220 T HN 0.245 nan 8.240 nan 0.000 0.499 221 P HA 0.305 nan 4.420 nan 0.000 0.272 221 P C -0.064 177.108 177.300 -0.212 0.000 1.230 221 P CA -0.552 62.347 63.100 -0.335 0.000 0.788 221 P CB 0.297 31.645 31.700 -0.586 0.000 0.949 222 I N 1.369 121.836 120.570 -0.172 0.000 2.710 222 I HA 0.044 4.214 4.170 0.001 0.000 0.286 222 I C 1.577 177.669 176.117 -0.042 0.000 1.181 222 I CA 1.261 62.500 61.300 -0.101 0.000 1.430 222 I CB -0.449 37.500 38.000 -0.084 0.000 1.367 222 I HN 0.726 nan 8.210 nan 0.000 0.577 223 G N 3.924 112.705 108.800 -0.032 0.000 2.159 223 G HA2 -0.282 3.678 3.960 0.001 0.000 0.256 223 G HA3 -0.282 3.678 3.960 0.001 0.000 0.256 223 G C 0.437 175.334 174.900 -0.006 0.000 0.977 223 G CA 0.337 45.432 45.100 -0.009 0.000 0.652 223 G HN 0.711 nan 8.290 nan 0.000 0.531 224 S N 1.249 116.938 115.700 -0.018 0.000 2.533 224 S HA 0.458 4.928 4.470 0.001 0.000 0.282 224 S C 0.220 174.810 174.600 -0.018 0.000 1.304 224 S CA -0.196 58.006 58.200 0.003 0.000 1.063 224 S CB 1.192 64.395 63.200 0.006 0.000 0.881 224 S HN 0.245 nan 8.310 nan 0.000 0.493 225 P HA -0.013 nan 4.420 nan 0.000 0.233 225 P C 0.352 177.492 177.300 -0.266 0.000 1.167 225 P CA 0.885 63.865 63.100 -0.200 0.000 0.770 225 P CB -0.050 31.467 31.700 -0.306 0.000 0.837 226 Y N -0.365 119.903 120.300 -0.053 0.000 2.448 226 Y HA 0.094 4.644 4.550 0.001 0.000 0.289 226 Y C 2.881 178.761 175.900 -0.033 0.000 1.114 226 Y CA 0.128 58.195 58.100 -0.055 0.000 1.235 226 Y CB -0.579 37.808 38.460 -0.122 0.000 1.045 226 Y HN -0.216 nan 8.280 nan 0.000 0.554 227 R N 1.232 121.791 120.500 0.099 0.000 2.136 227 R HA -0.247 4.093 4.340 0.001 0.000 0.242 227 R C 1.167 177.507 176.300 0.067 0.000 1.131 227 R CA 2.531 58.669 56.100 0.064 0.000 0.937 227 R CB -0.679 29.638 30.300 0.027 0.000 0.863 227 R HN 0.330 nan 8.270 nan 0.000 0.435 228 D N 0.132 120.557 120.400 0.042 0.000 2.144 228 D HA -0.102 4.538 4.640 0.001 0.000 0.200 228 D C 1.975 178.307 176.300 0.054 0.000 0.978 228 D CA 1.111 55.136 54.000 0.040 0.000 0.833 228 D CB -0.078 40.732 40.800 0.017 0.000 0.961 228 D HN 0.359 nan 8.370 nan 0.000 0.470 229 K N 0.294 120.729 120.400 0.059 0.000 2.097 229 K HA -0.037 4.284 4.320 0.001 0.000 0.206 229 K C 2.280 178.949 176.600 0.116 0.000 1.049 229 K CA 0.613 56.951 56.287 0.084 0.000 0.933 229 K CB 0.050 32.610 32.500 0.099 0.000 0.717 229 K HN 0.166 nan 8.250 nan 0.000 0.442 230 I N 0.732 121.383 120.570 0.134 0.000 2.252 230 I HA -0.243 3.928 4.170 0.001 0.000 0.245 230 I C 2.235 178.419 176.117 0.112 0.000 1.102 230 I CA 1.131 62.510 61.300 0.133 0.000 1.385 230 I CB -0.360 37.714 38.000 0.125 0.000 1.064 230 I HN 0.164 nan 8.210 nan 0.000 0.414 231 T N 1.210 115.826 114.554 0.103 0.000 2.684 231 T HA -0.174 4.176 4.350 0.001 0.000 0.267 231 T C 1.907 176.656 174.700 0.081 0.000 1.036 231 T CA 1.582 63.739 62.100 0.096 0.000 1.148 231 T CB -0.273 68.643 68.868 0.079 0.000 0.863 231 T HN 0.220 nan 8.240 nan 0.000 0.436 232 I N 1.058 121.669 120.570 0.069 0.000 2.286 232 I HA -0.194 3.976 4.170 0.001 0.000 0.248 232 I C 2.771 178.924 176.117 0.060 0.000 1.115 232 I CA 1.115 62.450 61.300 0.057 0.000 1.392 232 I CB -0.365 37.665 38.000 0.049 0.000 1.065 232 I HN 0.196 nan 8.210 nan 0.000 0.418 233 A N 0.693 123.555 122.820 0.070 0.000 1.930 233 A HA -0.135 4.186 4.320 0.001 0.000 0.217 233 A C 2.283 179.903 177.584 0.060 0.000 1.175 233 A CA 1.306 53.380 52.037 0.062 0.000 0.627 233 A CB -0.709 18.334 19.000 0.071 0.000 0.815 233 A HN 0.372 nan 8.150 nan 0.000 0.443 234 I N -0.340 120.278 120.570 0.080 0.000 2.226 234 I HA -0.255 3.915 4.170 0.001 0.000 0.245 234 I C 2.335 178.506 176.117 0.090 0.000 1.100 234 I CA 1.065 62.424 61.300 0.099 0.000 1.374 234 I CB -0.290 37.802 38.000 0.153 0.000 1.057 234 I HN 0.292 nan 8.210 nan 0.000 0.413 235 L N 0.075 121.344 121.223 0.076 0.000 2.046 235 L HA -0.268 4.073 4.340 0.001 0.000 0.208 235 L C 2.686 179.586 176.870 0.050 0.000 1.077 235 L CA 1.431 56.307 54.840 0.060 0.000 0.747 235 L CB -0.618 41.470 42.059 0.049 0.000 0.896 235 L HN 0.376 nan 8.230 nan 0.000 0.432 236 Q N 0.505 120.332 119.800 0.046 0.000 2.050 236 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 236 Q C 2.383 178.406 176.000 0.038 0.000 0.980 236 Q CA 1.612 57.437 55.803 0.037 0.000 0.840 236 Q CB -0.091 28.666 28.738 0.032 0.000 0.898 236 Q HN 0.502 nan 8.270 nan 0.000 0.424 237 L N 0.690 121.938 121.223 0.042 0.000 2.131 237 L HA -0.210 4.130 4.340 0.001 0.000 0.210 237 L C 2.848 179.753 176.870 0.060 0.000 1.092 237 L CA 0.994 55.859 54.840 0.042 0.000 0.759 237 L CB -0.494 41.585 42.059 0.032 0.000 0.903 237 L HN 0.373 nan 8.230 nan 0.000 0.435 238 Q N 0.738 120.581 119.800 0.071 0.000 2.020 238 Q HA -0.213 4.128 4.340 0.001 0.000 0.198 238 Q C 1.947 177.979 176.000 0.054 0.000 0.974 238 Q CA 1.656 57.506 55.803 0.078 0.000 0.829 238 Q CB -0.008 28.777 28.738 0.078 0.000 0.894 238 Q HN 0.531 nan 8.270 nan 0.000 0.433 239 E N 0.435 120.659 120.200 0.041 0.000 2.267 239 E HA -0.185 4.165 4.350 0.001 0.000 0.197 239 E C 1.156 177.771 176.600 0.025 0.000 0.998 239 E CA 1.221 57.638 56.400 0.027 0.000 0.830 239 E CB 0.057 29.770 29.700 0.023 0.000 0.751 239 E HN 0.554 nan 8.360 nan 0.000 0.491 240 E N -0.792 119.427 120.200 0.033 0.000 2.465 240 E HA 0.147 4.498 4.350 0.001 0.000 0.195 240 E C 0.959 177.585 176.600 0.043 0.000 1.028 240 E CA 0.415 56.833 56.400 0.031 0.000 0.899 240 E CB 0.650 30.366 29.700 0.026 0.000 1.032 240 E HN 0.167 nan 8.360 nan 0.000 0.468 241 G N 2.070 110.904 108.800 0.057 0.000 2.184 241 G HA2 -0.366 3.595 3.960 0.001 0.000 0.264 241 G HA3 -0.366 3.595 3.960 0.001 0.000 0.264 241 G C 0.950 175.922 174.900 0.120 0.000 0.975 241 G CA 0.662 45.818 45.100 0.094 0.000 0.642 241 G HN 0.324 nan 8.290 nan 0.000 0.536 242 K N -0.268 120.182 120.400 0.083 0.000 2.097 242 K HA 0.182 4.502 4.320 0.001 0.000 0.205 242 K C 2.556 179.204 176.600 0.079 0.000 1.050 242 K CA 1.257 57.583 56.287 0.064 0.000 0.938 242 K CB -0.191 32.327 32.500 0.030 0.000 0.718 242 K HN 0.460 nan 8.250 nan 0.000 0.442 243 L N 0.055 121.345 121.223 0.111 0.000 2.046 243 L HA -0.212 4.128 4.340 0.001 0.000 0.208 243 L C 2.629 179.631 176.870 0.220 0.000 1.077 243 L CA 1.446 56.385 54.840 0.166 0.000 0.747 243 L CB -0.639 41.548 42.059 0.213 0.000 0.896 243 L HN 0.297 nan 8.230 nan 0.000 0.432 244 H N -0.126 119.005 119.070 0.103 0.000 2.353 244 H HA -0.197 4.359 4.556 0.001 0.000 0.300 244 H C 2.307 177.692 175.328 0.095 0.000 1.090 244 H CA 1.818 57.915 56.048 0.081 0.000 1.327 244 H CB 0.025 29.815 29.762 0.047 0.000 1.383 244 H HN 0.104 nan 8.280 nan 0.000 0.508 245 M N -0.634 118.983 119.600 0.028 0.000 2.086 245 M HA -0.177 4.304 4.480 0.001 0.000 0.261 245 M C 2.142 178.453 176.300 0.018 0.000 1.067 245 M CA 1.910 57.198 55.300 -0.021 0.000 1.116 245 M CB -0.018 32.609 32.600 0.044 0.000 1.348 245 M HN 0.401 nan 8.290 nan 0.000 0.407 246 M N -0.629 119.025 119.600 0.091 0.000 2.117 246 M HA -0.262 4.219 4.480 0.001 0.000 0.262 246 M C 2.178 178.755 176.300 0.462 0.000 1.065 246 M CA 1.712 57.132 55.300 0.199 0.000 1.114 246 M CB -0.497 32.091 32.600 -0.020 0.000 1.361 246 M HN 0.203 nan 8.290 nan 0.000 0.408 247 K N 0.693 121.334 120.400 0.402 0.000 2.026 247 K HA -0.247 4.073 4.320 0.001 0.000 0.208 247 K C 1.868 178.628 176.600 0.266 0.000 1.048 247 K CA 1.909 58.368 56.287 0.287 0.000 0.929 247 K CB -0.126 32.301 32.500 -0.121 0.000 0.713 247 K HN 0.356 nan 8.250 nan 0.000 0.439 248 E N 0.903 121.126 120.200 0.040 0.000 2.110 248 E HA -0.266 4.084 4.350 0.001 0.000 0.193 248 E C 2.009 178.671 176.600 0.103 0.000 0.988 248 E CA 1.422 57.839 56.400 0.029 0.000 0.804 248 E CB -0.026 29.596 29.700 -0.131 0.000 0.745 248 E HN 0.263 nan 8.360 nan 0.000 0.458 249 K N -0.275 120.159 120.400 0.056 0.000 2.032 249 K HA -0.180 4.141 4.320 0.001 0.000 0.209 249 K C 1.502 177.991 176.600 -0.184 0.000 1.048 249 K CA 1.903 58.109 56.287 -0.136 0.000 0.927 249 K CB -0.254 32.077 32.500 -0.281 0.000 0.712 249 K HN 0.269 nan 8.250 nan 0.000 0.441 250 W N -1.058 120.426 121.300 0.308 0.000 2.942 250 W HA 0.102 4.763 4.660 0.001 0.000 0.263 250 W C 1.850 178.534 176.519 0.275 0.000 1.296 250 W CA -0.649 56.858 57.345 0.269 0.000 1.504 250 W CB 0.041 29.655 29.460 0.257 0.000 1.096 250 W HN 0.177 nan 8.180 nan 0.000 0.639 251 W N 0.383 121.857 121.300 0.290 0.000 2.574 251 W HA 0.113 4.773 4.660 0.001 0.000 0.282 251 W C 1.045 177.648 176.519 0.139 0.000 1.197 251 W CA -0.107 57.404 57.345 0.277 0.000 1.376 251 W CB -0.343 29.235 29.460 0.196 0.000 1.091 251 W HN -0.436 nan 8.180 nan 0.000 0.569 252 R N 1.642 122.310 120.500 0.280 0.000 2.523 252 R HA 0.031 4.372 4.340 0.001 0.000 0.281 252 R C 0.393 176.722 176.300 0.049 0.000 0.969 252 R CA 1.089 57.267 56.100 0.129 0.000 1.093 252 R CB 0.134 30.478 30.300 0.074 0.000 0.917 252 R HN 0.038 nan 8.270 nan 0.000 0.408 253 G N 1.621 110.428 108.800 0.011 0.000 2.782 253 G HA2 0.120 4.081 3.960 0.001 0.000 0.201 253 G HA3 0.120 4.081 3.960 0.001 0.000 0.201 253 G C -0.376 174.511 174.900 -0.022 0.000 1.374 253 G CA -0.513 44.563 45.100 -0.040 0.000 1.039 253 G HN 0.662 nan 8.290 nan 0.000 0.576 254 N N 0.623 119.306 118.700 -0.028 0.000 2.389 254 N HA 0.318 5.058 4.740 0.001 0.000 0.260 254 N C 0.732 176.235 175.510 -0.012 0.000 1.191 254 N CA 0.610 53.649 53.050 -0.018 0.000 0.885 254 N CB 0.678 39.152 38.487 -0.020 0.000 1.162 254 N HN 1.058 nan 8.380 nan 0.000 0.512 255 G N 0.127 108.923 108.800 -0.007 0.000 2.785 255 G HA2 -0.210 3.751 3.960 0.001 0.000 0.685 255 G HA3 -0.210 3.751 3.960 0.001 0.000 0.685 255 G C -0.493 174.404 174.900 -0.006 0.000 1.480 255 G CA -0.525 44.574 45.100 -0.002 0.000 0.915 255 G HN 0.351 nan 8.290 nan 0.000 0.576 256 c N 0.000 118.599 118.600 -0.002 0.000 2.653 256 c HA 0.000 4.570 4.570 0.001 0.000 0.325 256 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 256 c CB 0.000 42.508 42.510 -0.003 0.000 2.134 256 c HN 0.000 nan 8.230 nan 0.000 0.568