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 3n5c_1_B DATA FIRST_RESID 14 DATA SEQUENCE MRILMLGLDA AGKTTILYKL KLGQSVTTIP TVGFNVETVT YKNVKFNVWD DATA SEQUENCE VGGQDKIRPL WRHYYTGTQG LIFVVDCADR DRIDEARQEL HRIINDREMR DATA SEQUENCE DAIILIFANK QDLPDAMKPH EIQEKLGLTR IRDRNWYVQP SCATSGDGLY DATA SEQUENCE EGLTWLTSNY 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.067 176.300 -0.389 0.000 1.140 14 M CA 0.000 54.948 55.300 -0.586 0.000 0.988 14 M CB 0.000 31.924 32.600 -1.127 0.000 1.302 15 R N 4.660 124.994 120.500 -0.276 0.000 2.235 15 R HA 0.588 4.923 4.340 -0.007 0.000 0.338 15 R C -0.992 175.184 176.300 -0.207 0.000 1.087 15 R CA -0.084 55.902 56.100 -0.191 0.000 0.948 15 R CB 0.262 30.516 30.300 -0.077 0.000 1.099 15 R HN 0.510 nan 8.270 nan 0.000 0.483 16 I N 3.735 124.128 120.570 -0.296 0.000 2.412 16 I HA 0.234 4.399 4.170 -0.007 0.000 0.296 16 I C -0.579 175.499 176.117 -0.064 0.000 0.987 16 I CA -1.112 60.046 61.300 -0.237 0.000 1.180 16 I CB 1.590 39.318 38.000 -0.453 0.000 1.340 16 I HN 0.266 nan 8.210 nan 0.000 0.455 17 L N 7.531 128.742 121.223 -0.020 0.000 2.287 17 L HA 0.529 4.864 4.340 -0.007 0.000 0.287 17 L C -0.632 176.211 176.870 -0.045 0.000 1.022 17 L CA -0.263 54.536 54.840 -0.068 0.000 0.814 17 L CB 1.274 43.262 42.059 -0.119 0.000 1.217 17 L HN 0.629 nan 8.230 nan 0.000 0.420 18 M N 6.308 125.873 119.600 -0.059 0.000 2.129 18 M HA 0.547 5.023 4.480 -0.007 0.000 0.348 18 M C -1.773 174.369 176.300 -0.264 0.000 1.116 18 M CA -0.303 54.956 55.300 -0.068 0.000 1.022 18 M CB 0.701 33.296 32.600 -0.008 0.000 1.599 18 M HN 0.637 nan 8.290 nan 0.000 0.449 19 L N 3.569 124.638 121.223 -0.257 0.000 2.303 19 L HA 1.040 5.376 4.340 -0.007 0.000 0.256 19 L C -0.089 176.474 176.870 -0.512 0.000 1.034 19 L CA -0.984 53.640 54.840 -0.361 0.000 0.832 19 L CB 2.586 44.505 42.059 -0.233 0.000 1.403 19 L HN 0.876 nan 8.230 nan 0.000 0.419 20 G N 0.231 108.725 108.800 -0.510 0.000 2.340 20 G HA2 0.281 4.237 3.960 -0.007 0.000 0.300 20 G HA3 0.281 4.237 3.960 -0.007 0.000 0.300 20 G C -1.570 173.159 174.900 -0.285 0.000 1.488 20 G CA -1.043 43.629 45.100 -0.714 0.000 0.878 20 G HN 0.406 nan 8.290 nan 0.000 0.618 21 L N 1.181 122.286 121.223 -0.197 0.000 2.476 21 L HA 0.230 4.566 4.340 -0.007 0.000 0.264 21 L C 0.903 177.744 176.870 -0.048 0.000 1.224 21 L CA -0.682 54.130 54.840 -0.047 0.000 0.821 21 L CB 0.284 42.342 42.059 -0.002 0.000 1.101 21 L HN 0.778 nan 8.230 nan 0.000 0.488 22 D N 1.497 121.894 120.400 -0.005 0.000 2.472 22 D HA 0.091 4.727 4.640 -0.007 0.000 0.237 22 D C 0.703 176.991 176.300 -0.020 0.000 1.141 22 D CA 0.456 54.452 54.000 -0.007 0.000 0.875 22 D CB 1.110 41.919 40.800 0.015 0.000 1.192 22 D HN 0.799 nan 8.370 nan 0.000 0.450 23 A N 1.083 123.886 122.820 -0.028 0.000 3.021 23 A HA -0.193 4.123 4.320 -0.007 0.000 0.257 23 A C 1.667 179.226 177.584 -0.042 0.000 1.277 23 A CA 1.348 53.367 52.037 -0.031 0.000 1.012 23 A CB -2.056 16.932 19.000 -0.019 0.000 1.147 23 A HN 1.208 nan 8.150 nan 0.000 0.861 24 A N -1.311 121.472 122.820 -0.062 0.000 1.969 24 A HA 0.430 4.746 4.320 -0.007 0.000 0.218 24 A C 2.560 180.101 177.584 -0.072 0.000 1.169 24 A CA 2.256 54.248 52.037 -0.075 0.000 0.635 24 A CB -0.484 18.438 19.000 -0.130 0.000 0.810 24 A HN 2.734 nan 8.150 nan 0.000 0.445 25 G N -1.570 107.184 108.800 -0.077 0.000 2.155 25 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.130 25 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.130 25 G C 0.711 175.553 174.900 -0.096 0.000 1.027 25 G CA 0.441 45.493 45.100 -0.080 0.000 0.705 25 G HN 0.403 nan 8.290 nan 0.000 0.496 26 K N 0.026 120.368 120.400 -0.096 0.000 2.009 26 K HA -0.073 4.243 4.320 -0.007 0.000 0.210 26 K C 2.556 179.098 176.600 -0.097 0.000 1.049 26 K CA 1.955 58.179 56.287 -0.104 0.000 0.929 26 K CB -0.344 32.090 32.500 -0.110 0.000 0.714 26 K HN 0.290 nan 8.250 nan 0.000 0.440 27 T N 0.965 115.476 114.554 -0.071 0.000 2.684 27 T HA -0.149 4.197 4.350 -0.007 0.000 0.267 27 T C 1.993 176.676 174.700 -0.028 0.000 1.036 27 T CA 1.989 64.060 62.100 -0.050 0.000 1.148 27 T CB -0.512 68.331 68.868 -0.041 0.000 0.863 27 T HN 0.313 nan 8.240 nan 0.000 0.436 28 T N 2.239 116.769 114.554 -0.040 0.000 2.708 28 T HA -0.003 4.342 4.350 -0.007 0.000 0.266 28 T C 2.012 176.705 174.700 -0.013 0.000 1.037 28 T CA 1.038 63.128 62.100 -0.017 0.000 1.146 28 T CB -0.487 68.353 68.868 -0.047 0.000 0.865 28 T HN 0.312 nan 8.240 nan 0.000 0.435 29 I N 0.696 121.209 120.570 -0.096 0.000 2.163 29 I HA -0.168 3.998 4.170 -0.007 0.000 0.243 29 I C 2.379 178.419 176.117 -0.127 0.000 1.085 29 I CA 1.305 62.509 61.300 -0.160 0.000 1.347 29 I CB -0.430 37.417 38.000 -0.255 0.000 1.044 29 I HN 0.185 nan 8.210 nan 0.000 0.408 30 L N -0.576 120.567 121.223 -0.133 0.000 2.042 30 L HA -0.283 4.053 4.340 -0.007 0.000 0.210 30 L C 2.686 179.503 176.870 -0.088 0.000 1.076 30 L CA 1.577 56.313 54.840 -0.172 0.000 0.749 30 L CB -0.740 41.199 42.059 -0.200 0.000 0.893 30 L HN 0.280 nan 8.230 nan 0.000 0.432 31 Y N 0.828 121.063 120.300 -0.107 0.000 2.181 31 Y HA -0.254 4.291 4.550 -0.008 0.000 0.288 31 Y C 2.536 178.400 175.900 -0.058 0.000 1.146 31 Y CA 1.536 59.592 58.100 -0.072 0.000 1.164 31 Y CB -0.001 38.422 38.460 -0.061 0.000 0.982 31 Y HN -0.033 nan 8.280 nan 0.000 0.515 32 K N 0.332 120.666 120.400 -0.111 0.000 2.057 32 K HA -0.087 4.229 4.320 -0.007 0.000 0.206 32 K C 2.135 178.644 176.600 -0.153 0.000 1.050 32 K CA 1.470 57.667 56.287 -0.151 0.000 0.935 32 K CB -0.700 31.771 32.500 -0.048 0.000 0.715 32 K HN 0.424 nan 8.250 nan 0.000 0.439 33 L N 0.869 122.025 121.223 -0.112 0.000 2.141 33 L HA -0.134 4.202 4.340 -0.007 0.000 0.209 33 L C 2.462 179.288 176.870 -0.074 0.000 1.094 33 L CA 1.073 55.881 54.840 -0.054 0.000 0.763 33 L CB -0.371 41.670 42.059 -0.030 0.000 0.908 33 L HN 0.150 nan 8.230 nan 0.000 0.437 34 K N 0.071 120.381 120.400 -0.150 0.000 2.063 34 K HA -0.195 4.121 4.320 -0.007 0.000 0.208 34 K C 2.073 178.577 176.600 -0.159 0.000 1.048 34 K CA 1.224 57.423 56.287 -0.146 0.000 0.928 34 K CB -0.153 32.237 32.500 -0.183 0.000 0.713 34 K HN 0.080 nan 8.250 nan 0.000 0.442 35 L N 0.080 121.154 121.223 -0.249 0.000 2.079 35 L HA -0.155 4.181 4.340 -0.007 0.000 0.210 35 L C 2.302 179.119 176.870 -0.089 0.000 1.081 35 L CA 1.983 56.708 54.840 -0.192 0.000 0.752 35 L CB -0.987 40.935 42.059 -0.227 0.000 0.896 35 L HN 0.289 nan 8.230 nan 0.000 0.433 36 G N -1.907 106.858 108.800 -0.057 0.000 2.404 36 G HA2 -0.305 3.650 3.960 -0.007 0.000 0.214 36 G HA3 -0.305 3.650 3.960 -0.007 0.000 0.214 36 G C 1.515 176.426 174.900 0.018 0.000 1.189 36 G CA 0.676 45.776 45.100 -0.001 0.000 0.789 36 G HN 0.368 nan 8.290 nan 0.000 0.533 37 Q N 0.932 120.746 119.800 0.023 0.000 2.135 37 Q HA -0.083 4.253 4.340 -0.007 0.000 0.204 37 Q C 2.615 178.629 176.000 0.023 0.000 0.981 37 Q CA 1.958 57.785 55.803 0.041 0.000 0.856 37 Q CB -0.528 28.242 28.738 0.054 0.000 0.902 37 Q HN 0.359 nan 8.270 nan 0.000 0.425 38 S N -1.233 114.465 115.700 -0.003 0.000 2.383 38 S HA -0.127 4.338 4.470 -0.007 0.000 0.229 38 S C 1.738 176.342 174.600 0.006 0.000 1.030 38 S CA 1.309 59.506 58.200 -0.005 0.000 1.002 38 S CB -0.231 62.952 63.200 -0.028 0.000 0.829 38 S HN 0.298 nan 8.310 nan 0.000 0.467 39 V N 1.151 121.068 119.914 0.005 0.000 2.379 39 V HA -0.094 4.022 4.120 -0.007 0.000 0.243 39 V C 2.424 178.532 176.094 0.024 0.000 1.035 39 V CA 1.884 64.191 62.300 0.011 0.000 1.035 39 V CB -1.214 30.611 31.823 0.004 0.000 0.673 39 V HN 0.481 nan 8.190 nan 0.000 0.457 40 T N 0.365 114.939 114.554 0.033 0.000 2.803 40 T HA -0.177 4.168 4.350 -0.007 0.000 0.269 40 T C 1.709 176.440 174.700 0.052 0.000 1.052 40 T CA 1.979 64.106 62.100 0.045 0.000 1.136 40 T CB -0.453 68.449 68.868 0.057 0.000 0.864 40 T HN 0.717 nan 8.240 nan 0.000 0.467 41 T N -0.410 114.175 114.554 0.051 0.000 3.107 41 T HA 0.317 4.663 4.350 -0.007 0.000 0.249 41 T C 0.708 175.444 174.700 0.059 0.000 1.096 41 T CA -0.321 61.817 62.100 0.063 0.000 1.012 41 T CB -0.722 68.179 68.868 0.056 0.000 0.977 41 T HN 0.311 nan 8.240 nan 0.000 0.527 42 I N 3.289 123.886 120.570 0.046 0.000 2.741 42 I HA 0.109 4.274 4.170 -0.007 0.000 0.288 42 I C -1.931 174.219 176.117 0.055 0.000 1.192 42 I CA -1.722 59.602 61.300 0.040 0.000 1.426 42 I CB 0.156 38.173 38.000 0.029 0.000 1.367 42 I HN 0.049 nan 8.210 nan 0.000 0.563 43 P HA -0.009 nan 4.420 nan 0.000 0.261 43 P C -0.212 177.125 177.300 0.063 0.000 1.183 43 P CA 0.367 63.515 63.100 0.080 0.000 0.761 43 P CB 0.548 32.286 31.700 0.064 0.000 0.785 44 T N 1.766 116.360 114.554 0.067 0.000 2.804 44 T HA 0.665 5.011 4.350 -0.007 0.000 0.272 44 T C -1.046 173.666 174.700 0.021 0.000 0.986 44 T CA -0.725 61.394 62.100 0.032 0.000 0.999 44 T CB 1.070 69.948 68.868 0.016 0.000 1.307 44 T HN 0.163 nan 8.240 nan 0.000 0.586 45 V N 0.003 119.921 119.914 0.007 0.000 3.012 45 V HA 0.881 4.996 4.120 -0.007 0.000 0.307 45 V C -0.292 175.805 176.094 0.004 0.000 1.166 45 V CA 0.208 62.509 62.300 0.003 0.000 0.974 45 V CB 1.736 33.569 31.823 0.016 0.000 1.040 45 V HN 1.107 nan 8.190 nan 0.000 0.428 46 G N 3.010 111.804 108.800 -0.010 0.000 2.730 46 G HA2 0.497 4.453 3.960 -0.007 0.000 0.289 46 G HA3 0.497 4.453 3.960 -0.007 0.000 0.289 46 G C 0.052 174.969 174.900 0.029 0.000 1.341 46 G CA -0.101 45.017 45.100 0.029 0.000 0.932 46 G HN 1.239 nan 8.290 nan 0.000 0.481 47 F N 0.113 120.053 119.950 -0.016 0.000 2.250 47 F HA 0.060 4.583 4.527 -0.007 0.000 0.301 47 F C 0.707 176.502 175.800 -0.008 0.000 1.077 47 F CA 0.717 58.710 58.000 -0.011 0.000 1.348 47 F CB -0.339 38.654 39.000 -0.011 0.000 1.040 47 F HN 0.458 nan 8.300 nan 0.000 0.509 48 N N -1.111 117.098 118.700 -0.819 0.000 3.157 48 N HA 0.224 4.960 4.740 -0.007 0.000 0.291 48 N C 0.097 175.386 175.510 -0.369 0.000 1.515 48 N CA -0.368 52.345 53.050 -0.562 0.000 0.807 48 N CB 1.161 39.237 38.487 -0.685 0.000 1.672 48 N HN -0.139 nan 8.380 nan 0.000 0.592 49 V N 0.353 120.128 119.914 -0.232 0.000 2.270 49 V HA -0.137 3.978 4.120 -0.007 0.000 0.245 49 V C 1.778 177.781 176.094 -0.152 0.000 1.043 49 V CA 1.980 64.198 62.300 -0.138 0.000 1.014 49 V CB -1.005 30.777 31.823 -0.068 0.000 0.645 49 V HN 0.679 nan 8.190 nan 0.000 0.447 50 E N -0.122 119.979 120.200 -0.167 0.000 2.160 50 E HA -0.195 4.150 4.350 -0.007 0.000 0.195 50 E C 2.253 178.767 176.600 -0.142 0.000 0.991 50 E CA 1.601 57.926 56.400 -0.126 0.000 0.810 50 E CB -0.608 29.033 29.700 -0.098 0.000 0.742 50 E HN 0.504 nan 8.360 nan 0.000 0.466 51 T N -0.196 114.232 114.554 -0.211 0.000 2.915 51 T HA -0.028 4.317 4.350 -0.007 0.000 0.269 51 T C 0.481 175.097 174.700 -0.139 0.000 1.071 51 T CA 0.130 62.149 62.100 -0.135 0.000 1.132 51 T CB -0.036 68.764 68.868 -0.114 0.000 0.878 51 T HN -0.109 nan 8.240 nan 0.000 0.479 52 V N 3.148 122.933 119.914 -0.215 0.000 2.485 52 V HA 0.160 4.275 4.120 -0.007 0.000 0.287 52 V C 0.470 176.283 176.094 -0.469 0.000 1.022 52 V CA 0.090 62.192 62.300 -0.330 0.000 1.067 52 V CB 0.733 32.331 31.823 -0.376 0.000 0.967 52 V HN 0.302 nan 8.190 nan 0.000 0.479 53 T N 6.233 120.566 114.554 -0.369 0.000 2.744 53 T HA 0.492 4.838 4.350 -0.007 0.000 0.291 53 T C -0.599 173.907 174.700 -0.323 0.000 0.957 53 T CA -0.096 61.839 62.100 -0.274 0.000 1.002 53 T CB 0.297 69.099 68.868 -0.110 0.000 0.919 53 T HN 0.398 nan 8.240 nan 0.000 0.468 54 Y N 2.014 122.318 120.300 0.007 0.000 2.323 54 Y HA 0.340 4.886 4.550 -0.008 0.000 0.331 54 Y C 0.987 176.893 175.900 0.010 0.000 1.092 54 Y CA -1.161 56.944 58.100 0.007 0.000 1.150 54 Y CB 0.774 39.236 38.460 0.004 0.000 1.200 54 Y HN 0.261 nan 8.280 nan 0.000 0.472 55 K N 2.316 122.820 120.400 0.173 0.000 2.472 55 K HA -0.067 4.248 4.320 -0.007 0.000 0.280 55 K C -0.076 176.570 176.600 0.077 0.000 1.028 55 K CA 0.306 56.651 56.287 0.096 0.000 1.045 55 K CB 0.295 32.844 32.500 0.082 0.000 0.902 55 K HN 0.690 nan 8.250 nan 0.000 0.478 56 N N 2.679 121.401 118.700 0.037 0.000 2.553 56 N HA 0.075 4.811 4.740 -0.007 0.000 0.298 56 N C -1.425 174.048 175.510 -0.062 0.000 1.596 56 N CA -0.196 52.859 53.050 0.008 0.000 0.910 56 N CB 0.513 39.018 38.487 0.030 0.000 1.336 56 N HN 0.093 nan 8.380 nan 0.000 0.497 57 V N 1.308 121.172 119.914 -0.083 0.000 2.432 57 V HA 0.328 4.444 4.120 -0.007 0.000 0.271 57 V C 0.213 176.196 176.094 -0.185 0.000 1.046 57 V CA -0.280 61.901 62.300 -0.199 0.000 0.945 57 V CB 1.002 32.697 31.823 -0.213 0.000 0.992 57 V HN 0.143 nan 8.190 nan 0.000 0.471 58 K N 4.537 124.782 120.400 -0.257 0.000 2.270 58 K HA 0.664 4.980 4.320 -0.007 0.000 0.255 58 K C -1.419 175.033 176.600 -0.247 0.000 0.936 58 K CA -0.430 55.767 56.287 -0.149 0.000 0.809 58 K CB 2.040 34.495 32.500 -0.075 0.000 1.131 58 K HN 0.420 nan 8.250 nan 0.000 0.427 59 F N 1.216 121.159 119.950 -0.012 0.000 2.540 59 F HA 0.400 4.922 4.527 -0.008 0.000 0.317 59 F C -0.086 175.708 175.800 -0.010 0.000 1.104 59 F CA -0.834 57.154 58.000 -0.019 0.000 0.913 59 F CB 1.881 40.873 39.000 -0.014 0.000 1.170 59 F HN 0.383 nan 8.300 nan 0.000 0.450 60 N N 1.318 120.136 118.700 0.197 0.000 2.269 60 N HA 0.687 5.423 4.740 -0.007 0.000 0.304 60 N C -1.651 173.861 175.510 0.004 0.000 1.072 60 N CA -0.510 52.609 53.050 0.115 0.000 0.802 60 N CB 2.598 41.150 38.487 0.108 0.000 1.348 60 N HN 0.421 nan 8.380 nan 0.000 0.484 61 V N 2.547 122.475 119.914 0.023 0.000 2.808 61 V HA 0.890 5.005 4.120 -0.007 0.000 0.308 61 V C -1.990 174.159 176.094 0.091 0.000 1.099 61 V CA -0.443 61.804 62.300 -0.088 0.000 0.920 61 V CB 1.308 33.088 31.823 -0.072 0.000 1.014 61 V HN 0.842 nan 8.190 nan 0.000 0.425 62 W N 3.628 124.892 121.300 -0.060 0.000 3.059 62 W HA 0.715 5.368 4.660 -0.011 0.000 0.329 62 W C -1.627 174.850 176.519 -0.069 0.000 1.246 62 W CA -0.793 56.508 57.345 -0.072 0.000 1.190 62 W CB 0.523 29.915 29.460 -0.113 0.000 1.423 62 W HN 0.460 nan 8.180 nan 0.000 0.571 63 D N 1.698 122.257 120.400 0.266 0.000 2.304 63 D HA 0.419 5.055 4.640 -0.007 0.000 0.247 63 D C 0.182 176.655 176.300 0.287 0.000 1.089 63 D CA -0.052 54.044 54.000 0.161 0.000 0.910 63 D CB 1.885 42.755 40.800 0.116 0.000 1.199 63 D HN 0.514 nan 8.370 nan 0.000 0.426 64 V N -1.941 118.090 119.914 0.195 0.000 3.166 64 V HA 0.945 5.061 4.120 -0.007 0.000 0.317 64 V C 0.700 176.906 176.094 0.187 0.000 1.136 64 V CA 0.105 62.562 62.300 0.261 0.000 1.035 64 V CB 1.034 33.033 31.823 0.293 0.000 1.110 64 V HN 0.830 nan 8.190 nan 0.000 0.450 65 G N 0.842 109.761 108.800 0.199 0.000 2.498 65 G HA2 0.025 3.981 3.960 -0.007 0.000 0.245 65 G HA3 0.025 3.981 3.960 -0.007 0.000 0.245 65 G C 0.863 175.835 174.900 0.120 0.000 1.204 65 G CA 0.329 45.517 45.100 0.146 0.000 0.933 65 G HN 2.074 nan 8.290 nan 0.000 0.574 66 G N -1.118 107.736 108.800 0.089 0.000 2.574 66 G HA2 -0.160 3.795 3.960 -0.007 0.000 0.220 66 G HA3 -0.160 3.795 3.960 -0.007 0.000 0.220 66 G C 1.470 176.413 174.900 0.071 0.000 1.173 66 G CA 2.006 47.148 45.100 0.070 0.000 0.772 66 G HN 0.727 nan 8.290 nan 0.000 0.585 67 Q N 0.678 120.523 119.800 0.075 0.000 2.444 67 Q HA 0.052 4.388 4.340 -0.007 0.000 0.206 67 Q C 0.102 176.159 176.000 0.095 0.000 0.948 67 Q CA -0.017 55.830 55.803 0.072 0.000 0.946 67 Q CB 0.074 28.848 28.738 0.060 0.000 1.027 67 Q HN 0.427 nan 8.270 nan 0.000 0.513 68 D N 1.466 121.941 120.400 0.126 0.000 2.338 68 D HA -0.013 4.622 4.640 -0.007 0.000 0.255 68 D C 0.971 177.341 176.300 0.117 0.000 1.237 68 D CA 0.044 54.141 54.000 0.162 0.000 0.883 68 D CB 0.773 41.722 40.800 0.247 0.000 1.087 68 D HN 0.082 nan 8.370 nan 0.000 0.485 69 K N 3.851 124.305 120.400 0.091 0.000 2.152 69 K HA -0.154 4.161 4.320 -0.007 0.000 0.206 69 K C 1.532 178.184 176.600 0.087 0.000 1.048 69 K CA 0.661 56.990 56.287 0.071 0.000 0.933 69 K CB 0.046 32.572 32.500 0.044 0.000 0.721 69 K HN 0.391 nan 8.250 nan 0.000 0.447 70 I N 1.445 122.050 120.570 0.059 0.000 2.439 70 I HA -0.072 4.094 4.170 -0.007 0.000 0.251 70 I C 1.020 177.216 176.117 0.130 0.000 1.139 70 I CA 0.769 62.108 61.300 0.066 0.000 1.438 70 I CB -0.849 37.005 38.000 -0.244 0.000 1.085 70 I HN 0.090 nan 8.210 nan 0.000 0.427 71 R N 2.319 122.865 120.500 0.077 0.000 2.490 71 R HA 0.200 4.535 4.340 -0.007 0.000 0.280 71 R C -1.475 174.842 176.300 0.027 0.000 1.077 71 R CA -1.225 54.910 56.100 0.059 0.000 1.065 71 R CB -0.289 30.066 30.300 0.091 0.000 1.003 71 R HN 0.103 nan 8.270 nan 0.000 0.470 72 P HA 0.214 nan 4.420 nan 0.000 0.272 72 P C 0.733 177.966 177.300 -0.112 0.000 1.408 72 P CA 0.071 63.153 63.100 -0.030 0.000 0.996 72 P CB 0.498 32.185 31.700 -0.021 0.000 1.481 73 L N -2.080 119.004 121.223 -0.233 0.000 2.179 73 L HA 0.099 4.435 4.340 -0.007 0.000 0.208 73 L C 0.986 177.489 176.870 -0.612 0.000 1.096 73 L CA 1.048 55.559 54.840 -0.548 0.000 0.779 73 L CB -0.296 41.184 42.059 -0.964 0.000 0.922 73 L HN 0.057 nan 8.230 nan 0.000 0.443 74 W N -0.006 121.259 121.300 -0.059 0.000 2.902 74 W HA 0.501 5.169 4.660 0.014 0.000 0.346 74 W C 0.007 176.455 176.519 -0.119 0.000 1.139 74 W CA -0.875 56.421 57.345 -0.082 0.000 1.139 74 W CB 1.456 30.852 29.460 -0.107 0.000 1.439 74 W HN -0.205 nan 8.180 nan 0.000 0.558 75 R N 0.407 120.994 120.500 0.145 0.000 2.828 75 R HA 0.397 4.733 4.340 -0.007 0.000 0.264 75 R C 0.198 176.434 176.300 -0.105 0.000 1.022 75 R CA -0.914 55.213 56.100 0.045 0.000 1.021 75 R CB 1.621 32.013 30.300 0.154 0.000 1.163 75 R HN 0.350 nan 8.270 nan 0.000 0.494 76 H N 0.529 119.602 119.070 0.005 0.000 2.534 76 H HA 0.136 4.688 4.556 -0.007 0.000 0.364 76 H C -0.572 174.591 175.328 -0.275 0.000 1.328 76 H CA 0.136 56.014 56.048 -0.284 0.000 1.415 76 H CB 0.834 30.323 29.762 -0.454 0.000 1.573 76 H HN 0.516 nan 8.280 nan 0.000 0.601 77 Y N -1.486 118.619 120.300 -0.325 0.000 2.485 77 Y HA 0.355 4.900 4.550 -0.009 0.000 0.345 77 Y C -0.937 174.768 175.900 -0.325 0.000 0.998 77 Y CA -1.117 56.845 58.100 -0.230 0.000 1.059 77 Y CB 0.662 39.087 38.460 -0.058 0.000 1.234 77 Y HN 0.413 nan 8.280 nan 0.000 0.461 78 Y N 0.445 120.928 120.300 0.306 0.000 2.641 78 Y HA 0.224 4.767 4.550 -0.012 0.000 0.248 78 Y C 0.351 176.369 175.900 0.198 0.000 1.170 78 Y CA -0.856 57.376 58.100 0.219 0.000 1.201 78 Y CB 0.442 39.015 38.460 0.187 0.000 1.232 78 Y HN 0.652 nan 8.280 nan 0.000 0.537 79 T N 0.683 115.451 114.554 0.356 0.000 2.891 79 T HA 0.202 4.548 4.350 -0.007 0.000 0.296 79 T C 1.461 176.281 174.700 0.200 0.000 1.025 79 T CA 1.401 63.658 62.100 0.261 0.000 1.149 79 T CB 0.302 69.322 68.868 0.254 0.000 1.007 79 T HN 0.787 nan 8.240 nan 0.000 0.528 80 G N 2.961 111.851 108.800 0.149 0.000 2.184 80 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.264 80 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.264 80 G C 0.347 175.299 174.900 0.087 0.000 0.975 80 G CA 0.199 45.362 45.100 0.106 0.000 0.642 80 G HN 0.924 nan 8.290 nan 0.000 0.536 81 T N 0.725 115.347 114.554 0.113 0.000 2.902 81 T HA 0.367 4.712 4.350 -0.007 0.000 0.301 81 T C 1.345 176.073 174.700 0.046 0.000 1.012 81 T CA 0.874 63.021 62.100 0.078 0.000 1.151 81 T CB 1.332 70.275 68.868 0.124 0.000 0.946 81 T HN 0.476 nan 8.240 nan 0.000 0.542 82 Q N 1.153 120.952 119.800 -0.001 0.000 2.402 82 Q HA 0.271 4.606 4.340 -0.007 0.000 0.231 82 Q C 1.015 177.011 176.000 -0.005 0.000 0.888 82 Q CA -0.181 55.623 55.803 0.003 0.000 0.938 82 Q CB 0.905 29.624 28.738 -0.032 0.000 1.086 82 Q HN 0.796 nan 8.270 nan 0.000 0.543 83 G N 0.636 109.413 108.800 -0.039 0.000 2.719 83 G HA2 0.524 4.480 3.960 -0.007 0.000 0.298 83 G HA3 0.524 4.480 3.960 -0.007 0.000 0.298 83 G C -2.209 172.698 174.900 0.012 0.000 1.411 83 G CA -0.513 44.582 45.100 -0.008 0.000 0.991 83 G HN -0.003 nan 8.290 nan 0.000 0.509 84 L N 2.006 123.262 121.223 0.055 0.000 2.333 84 L HA 0.730 5.066 4.340 -0.007 0.000 0.280 84 L C -0.709 176.219 176.870 0.096 0.000 1.004 84 L CA -0.852 54.022 54.840 0.057 0.000 0.820 84 L CB 1.309 43.390 42.059 0.037 0.000 1.247 84 L HN 0.435 nan 8.230 nan 0.000 0.416 85 I N 5.625 126.256 120.570 0.102 0.000 2.328 85 I HA 0.266 4.431 4.170 -0.007 0.000 0.287 85 I C -1.081 175.112 176.117 0.127 0.000 1.012 85 I CA -0.313 61.055 61.300 0.113 0.000 1.195 85 I CB 0.980 39.090 38.000 0.184 0.000 1.350 85 I HN 0.535 nan 8.210 nan 0.000 0.464 86 F N 7.594 127.531 119.950 -0.022 0.000 2.388 86 F HA 0.495 5.015 4.527 -0.012 0.000 0.358 86 F C -0.354 175.461 175.800 0.025 0.000 1.122 86 F CA -0.571 57.413 58.000 -0.028 0.000 1.056 86 F CB 1.102 40.059 39.000 -0.072 0.000 1.155 86 F HN 0.035 nan 8.300 nan 0.000 0.461 87 V N 6.969 126.689 119.914 -0.323 0.000 2.394 87 V HA 0.461 4.577 4.120 -0.007 0.000 0.282 87 V C -0.433 175.526 176.094 -0.225 0.000 1.031 87 V CA -0.706 61.523 62.300 -0.118 0.000 0.881 87 V CB 1.230 33.005 31.823 -0.080 0.000 0.982 87 V HN 0.523 nan 8.190 nan 0.000 0.451 88 V N 3.298 123.200 119.914 -0.021 0.000 2.555 88 V HA 0.392 4.508 4.120 -0.007 0.000 0.302 88 V C -0.332 175.766 176.094 0.007 0.000 1.038 88 V CA -0.715 61.591 62.300 0.010 0.000 0.887 88 V CB 2.138 34.028 31.823 0.112 0.000 0.991 88 V HN 0.905 nan 8.190 nan 0.000 0.434 89 D N 2.561 122.958 120.400 -0.005 0.000 2.336 89 D HA 0.134 4.769 4.640 -0.007 0.000 0.249 89 D C 0.807 177.112 176.300 0.010 0.000 1.213 89 D CA -0.172 53.825 54.000 -0.004 0.000 0.870 89 D CB 1.191 41.984 40.800 -0.011 0.000 1.076 89 D HN 0.574 nan 8.370 nan 0.000 0.483 90 C N 3.454 122.761 119.300 0.012 0.000 2.522 90 C HA 0.172 4.628 4.460 -0.007 0.000 0.271 90 C C 2.197 177.192 174.990 0.009 0.000 1.425 90 C CA 0.549 59.575 59.018 0.013 0.000 1.751 90 C CB -1.401 26.348 27.740 0.015 0.000 1.775 90 C HN 0.748 nan 8.230 nan 0.000 0.557 91 A N -0.327 122.496 122.820 0.006 0.000 2.081 91 A HA 0.020 4.336 4.320 -0.007 0.000 0.214 91 A C 0.997 178.584 177.584 0.005 0.000 1.158 91 A CA 0.724 52.764 52.037 0.004 0.000 0.724 91 A CB -0.205 18.796 19.000 0.001 0.000 0.826 91 A HN 0.445 nan 8.150 nan 0.000 0.463 92 D N 0.323 120.727 120.400 0.006 0.000 2.558 92 D HA 0.215 4.850 4.640 -0.007 0.000 0.221 92 D C 1.153 177.460 176.300 0.011 0.000 1.143 92 D CA -0.105 53.900 54.000 0.008 0.000 1.010 92 D CB -0.049 40.756 40.800 0.008 0.000 1.068 92 D HN 0.307 nan 8.370 nan 0.000 0.511 93 R N 0.667 121.172 120.500 0.009 0.000 2.189 93 R HA -0.056 4.279 4.340 -0.007 0.000 0.223 93 R C 0.886 177.191 176.300 0.009 0.000 1.092 93 R CA 0.752 56.857 56.100 0.008 0.000 0.989 93 R CB 0.291 30.593 30.300 0.005 0.000 0.876 93 R HN 0.277 nan 8.270 nan 0.000 0.457 94 D N 0.326 120.732 120.400 0.010 0.000 2.269 94 D HA -0.083 4.553 4.640 -0.007 0.000 0.208 94 D C 1.295 177.605 176.300 0.016 0.000 0.963 94 D CA 0.997 55.004 54.000 0.011 0.000 0.864 94 D CB 0.109 40.915 40.800 0.010 0.000 0.936 94 D HN 0.207 nan 8.370 nan 0.000 0.505 95 R N -0.226 120.287 120.500 0.021 0.000 2.472 95 R HA 0.186 4.522 4.340 -0.007 0.000 0.279 95 R C 1.590 177.915 176.300 0.043 0.000 0.953 95 R CA -0.246 55.873 56.100 0.032 0.000 1.088 95 R CB 0.465 30.785 30.300 0.033 0.000 1.197 95 R HN 0.038 nan 8.270 nan 0.000 0.536 96 I N 1.878 122.468 120.570 0.034 0.000 2.226 96 I HA -0.262 3.903 4.170 -0.007 0.000 0.245 96 I C 1.364 177.502 176.117 0.035 0.000 1.100 96 I CA 1.833 63.156 61.300 0.038 0.000 1.374 96 I CB 0.061 38.073 38.000 0.019 0.000 1.057 96 I HN 0.056 nan 8.210 nan 0.000 0.413 97 D N 0.144 120.557 120.400 0.022 0.000 2.117 97 D HA -0.253 4.383 4.640 -0.007 0.000 0.197 97 D C 2.003 178.323 176.300 0.033 0.000 0.987 97 D CA 1.428 55.437 54.000 0.014 0.000 0.829 97 D CB -0.303 40.499 40.800 0.003 0.000 0.961 97 D HN 0.573 nan 8.370 nan 0.000 0.460 98 E N 0.791 121.019 120.200 0.048 0.000 2.077 98 E HA -0.168 4.177 4.350 -0.007 0.000 0.193 98 E C 2.015 178.679 176.600 0.107 0.000 0.989 98 E CA 1.083 57.524 56.400 0.068 0.000 0.800 98 E CB 0.036 29.777 29.700 0.067 0.000 0.746 98 E HN 0.163 nan 8.360 nan 0.000 0.452 99 A N 1.540 124.439 122.820 0.132 0.000 1.902 99 A HA -0.201 4.114 4.320 -0.007 0.000 0.217 99 A C 2.218 179.868 177.584 0.111 0.000 1.181 99 A CA 1.581 53.761 52.037 0.238 0.000 0.623 99 A CB -0.603 18.561 19.000 0.274 0.000 0.818 99 A HN 0.256 nan 8.150 nan 0.000 0.443 100 R N -0.438 120.091 120.500 0.048 0.000 2.083 100 R HA -0.222 4.114 4.340 -0.007 0.000 0.237 100 R C 2.297 178.641 176.300 0.074 0.000 1.137 100 R CA 2.052 58.164 56.100 0.022 0.000 0.951 100 R CB -0.329 29.979 30.300 0.014 0.000 0.851 100 R HN 0.650 nan 8.270 nan 0.000 0.434 101 Q N -0.146 119.687 119.800 0.055 0.000 2.084 101 Q HA -0.154 4.182 4.340 -0.007 0.000 0.202 101 Q C 2.065 178.105 176.000 0.067 0.000 0.978 101 Q CA 1.609 57.447 55.803 0.059 0.000 0.844 101 Q CB 0.053 28.817 28.738 0.044 0.000 0.898 101 Q HN 0.312 nan 8.270 nan 0.000 0.426 102 E N 0.463 120.711 120.200 0.080 0.000 2.047 102 E HA -0.168 4.178 4.350 -0.007 0.000 0.191 102 E C 2.022 178.607 176.600 -0.024 0.000 0.987 102 E CA 0.681 57.148 56.400 0.112 0.000 0.799 102 E CB -0.332 29.514 29.700 0.243 0.000 0.752 102 E HN 0.232 nan 8.360 nan 0.000 0.449 103 L N 1.343 122.390 121.223 -0.294 0.000 2.012 103 L HA -0.192 4.144 4.340 -0.007 0.000 0.210 103 L C 2.263 178.843 176.870 -0.483 0.000 1.073 103 L CA 1.888 56.320 54.840 -0.679 0.000 0.748 103 L CB -0.586 40.800 42.059 -1.122 0.000 0.891 103 L HN 0.187 nan 8.230 nan 0.000 0.431 104 H N -0.742 118.193 119.070 -0.225 0.000 2.423 104 H HA -0.111 4.439 4.556 -0.010 0.000 0.297 104 H C 2.344 177.615 175.328 -0.095 0.000 1.075 104 H CA 1.563 57.519 56.048 -0.153 0.000 1.342 104 H CB 0.036 29.721 29.762 -0.128 0.000 1.395 104 H HN 0.398 nan 8.280 nan 0.000 0.530 105 R N 0.695 121.210 120.500 0.026 0.000 2.075 105 R HA -0.071 4.265 4.340 -0.007 0.000 0.232 105 R C 2.332 178.626 176.300 -0.010 0.000 1.126 105 R CA 0.782 56.906 56.100 0.040 0.000 0.963 105 R CB -0.032 30.321 30.300 0.088 0.000 0.858 105 R HN 0.181 nan 8.270 nan 0.000 0.435 106 I N 1.312 121.840 120.570 -0.069 0.000 2.142 106 I HA -0.304 3.862 4.170 -0.007 0.000 0.240 106 I C 2.389 178.325 176.117 -0.303 0.000 1.078 106 I CA 1.425 62.592 61.300 -0.223 0.000 1.343 106 I CB -0.358 37.547 38.000 -0.159 0.000 1.046 106 I HN 0.275 nan 8.210 nan 0.000 0.405 107 I N -1.325 119.100 120.570 -0.241 0.000 2.614 107 I HA -0.170 3.995 4.170 -0.007 0.000 0.258 107 I C 1.589 177.637 176.117 -0.115 0.000 1.189 107 I CA 1.609 62.791 61.300 -0.197 0.000 1.462 107 I CB -0.550 37.316 38.000 -0.224 0.000 1.092 107 I HN 0.257 nan 8.210 nan 0.000 0.442 108 N N 1.409 120.061 118.700 -0.080 0.000 2.398 108 N HA -0.014 4.722 4.740 -0.007 0.000 0.188 108 N C 0.212 175.718 175.510 -0.006 0.000 1.122 108 N CA 0.231 53.269 53.050 -0.021 0.000 0.866 108 N CB -0.122 38.373 38.487 0.012 0.000 0.970 108 N HN 0.548 nan 8.380 nan 0.000 0.462 109 D N 1.127 121.504 120.400 -0.039 0.000 2.424 109 D HA 0.011 4.646 4.640 -0.007 0.000 0.244 109 D C 1.071 177.397 176.300 0.043 0.000 1.134 109 D CA -0.087 53.927 54.000 0.023 0.000 0.881 109 D CB 1.235 42.032 40.800 -0.005 0.000 1.191 109 D HN 0.042 nan 8.370 nan 0.000 0.445 110 R N 1.956 122.507 120.500 0.085 0.000 2.119 110 R HA -0.172 4.164 4.340 -0.007 0.000 0.246 110 R C 1.519 177.871 176.300 0.087 0.000 1.146 110 R CA 1.313 57.461 56.100 0.080 0.000 0.962 110 R CB 0.039 30.391 30.300 0.087 0.000 0.863 110 R HN 0.559 nan 8.270 nan 0.000 0.442 111 E N -0.331 119.948 120.200 0.132 0.000 2.482 111 E HA -0.058 4.287 4.350 -0.007 0.000 0.196 111 E C 1.382 178.047 176.600 0.108 0.000 1.047 111 E CA 0.584 57.073 56.400 0.148 0.000 0.869 111 E CB 0.207 30.050 29.700 0.238 0.000 0.836 111 E HN 0.308 nan 8.360 nan 0.000 0.520 112 M N -0.362 119.263 119.600 0.042 0.000 2.371 112 M HA 0.118 4.594 4.480 -0.007 0.000 0.246 112 M C 1.811 178.110 176.300 -0.001 0.000 1.103 112 M CA 0.051 55.341 55.300 -0.017 0.000 1.010 112 M CB -0.200 32.307 32.600 -0.155 0.000 1.457 112 M HN 0.024 nan 8.290 nan 0.000 0.486 113 R N 1.407 121.920 120.500 0.022 0.000 2.134 113 R HA -0.203 4.133 4.340 -0.007 0.000 0.248 113 R C 0.701 177.021 176.300 0.034 0.000 1.143 113 R CA 2.134 58.251 56.100 0.027 0.000 0.957 113 R CB 0.057 30.379 30.300 0.036 0.000 0.867 113 R HN 0.264 nan 8.270 nan 0.000 0.441 114 D N -0.321 120.102 120.400 0.040 0.000 2.349 114 D HA 0.124 4.760 4.640 -0.007 0.000 0.214 114 D C -0.289 176.041 176.300 0.050 0.000 1.063 114 D CA 0.397 54.423 54.000 0.044 0.000 0.847 114 D CB 0.562 41.387 40.800 0.042 0.000 0.933 114 D HN 0.331 nan 8.370 nan 0.000 0.513 115 A N 1.625 124.472 122.820 0.046 0.000 2.488 115 A HA 0.329 4.645 4.320 -0.007 0.000 0.249 115 A C 0.682 178.313 177.584 0.078 0.000 1.083 115 A CA -0.342 51.726 52.037 0.051 0.000 0.768 115 A CB -0.303 18.715 19.000 0.030 0.000 1.017 115 A HN 0.294 nan 8.150 nan 0.000 0.496 116 I N 0.157 120.785 120.570 0.097 0.000 2.581 116 I HA 0.581 4.746 4.170 -0.007 0.000 0.288 116 I C -0.527 175.730 176.117 0.234 0.000 1.047 116 I CA -0.311 61.091 61.300 0.170 0.000 1.374 116 I CB 0.691 38.748 38.000 0.094 0.000 1.423 116 I HN 0.444 nan 8.210 nan 0.000 0.549 117 I N 6.237 127.021 120.570 0.356 0.000 2.382 117 I HA 0.322 4.487 4.170 -0.007 0.000 0.286 117 I C -0.747 175.540 176.117 0.284 0.000 1.002 117 I CA -0.610 60.848 61.300 0.264 0.000 1.135 117 I CB 1.702 39.786 38.000 0.140 0.000 1.288 117 I HN 0.495 nan 8.210 nan 0.000 0.448 118 L N 8.301 129.644 121.223 0.199 0.000 2.272 118 L HA 0.571 4.907 4.340 -0.007 0.000 0.289 118 L C -0.762 176.046 176.870 -0.103 0.000 1.032 118 L CA -0.155 54.688 54.840 0.005 0.000 0.810 118 L CB 0.783 42.855 42.059 0.021 0.000 1.205 118 L HN 0.336 nan 8.230 nan 0.000 0.422 119 I N 5.633 126.105 120.570 -0.164 0.000 2.321 119 I HA 0.224 4.390 4.170 -0.007 0.000 0.291 119 I C -0.607 175.419 176.117 -0.152 0.000 0.998 119 I CA -0.223 61.029 61.300 -0.081 0.000 1.227 119 I CB 0.954 38.920 38.000 -0.056 0.000 1.368 119 I HN 0.456 nan 8.210 nan 0.000 0.466 120 F N 4.573 124.543 119.950 0.033 0.000 2.375 120 F HA 0.377 4.899 4.527 -0.009 0.000 0.362 120 F C 0.930 176.726 175.800 -0.007 0.000 1.129 120 F CA -0.783 57.221 58.000 0.007 0.000 1.154 120 F CB 1.128 40.132 39.000 0.008 0.000 1.205 120 F HN 0.539 nan 8.300 nan 0.000 0.513 121 A N 5.192 128.115 122.820 0.171 0.000 2.915 121 A HA 0.132 4.448 4.320 -0.007 0.000 0.292 121 A C 0.576 178.212 177.584 0.087 0.000 1.632 121 A CA -0.335 51.754 52.037 0.087 0.000 1.337 121 A CB -0.797 18.221 19.000 0.031 0.000 1.111 121 A HN 0.809 nan 8.150 nan 0.000 0.569 122 N N 1.235 119.979 118.700 0.074 0.000 2.445 122 N HA 0.156 4.892 4.740 -0.007 0.000 0.264 122 N C -0.304 175.210 175.510 0.006 0.000 1.227 122 N CA -0.264 52.800 53.050 0.022 0.000 0.963 122 N CB 0.235 38.713 38.487 -0.015 0.000 1.188 122 N HN 0.524 nan 8.380 nan 0.000 0.491 123 K N 0.693 121.086 120.400 -0.010 0.000 3.218 123 K HA -0.148 4.167 4.320 -0.007 0.000 0.276 123 K C 0.328 176.929 176.600 0.001 0.000 1.173 123 K CA 0.131 56.413 56.287 -0.009 0.000 0.812 123 K CB -1.032 31.462 32.500 -0.010 0.000 1.275 123 K HN 0.651 nan 8.250 nan 0.000 0.504 124 Q N 0.837 120.641 119.800 0.008 0.000 2.364 124 Q HA -0.149 4.186 4.340 -0.007 0.000 0.209 124 Q C 1.691 177.698 176.000 0.011 0.000 0.977 124 Q CA 1.946 57.757 55.803 0.014 0.000 0.885 124 Q CB -0.057 28.695 28.738 0.023 0.000 0.941 124 Q HN 0.676 nan 8.270 nan 0.000 0.464 125 D N -0.454 119.950 120.400 0.006 0.000 2.269 125 D HA -0.111 4.524 4.640 -0.007 0.000 0.208 125 D C 0.633 176.935 176.300 0.003 0.000 0.963 125 D CA 0.099 54.102 54.000 0.004 0.000 0.864 125 D CB -0.111 40.690 40.800 0.000 0.000 0.936 125 D HN 0.192 nan 8.370 nan 0.000 0.505 126 L N 1.913 123.137 121.223 0.002 0.000 2.456 126 L HA 0.086 4.422 4.340 -0.007 0.000 0.272 126 L C -0.830 176.042 176.870 0.004 0.000 1.189 126 L CA -1.398 53.443 54.840 0.001 0.000 0.846 126 L CB 0.524 42.583 42.059 -0.001 0.000 1.111 126 L HN -0.138 nan 8.230 nan 0.000 0.475 127 P HA -0.184 nan 4.420 nan 0.000 0.215 127 P C 0.583 177.886 177.300 0.006 0.000 1.153 127 P CA 1.379 64.481 63.100 0.004 0.000 0.853 127 P CB -0.013 31.689 31.700 0.003 0.000 0.788 128 D N -0.231 120.172 120.400 0.005 0.000 2.355 128 D HA 0.148 4.784 4.640 -0.007 0.000 0.218 128 D C 0.697 177.002 176.300 0.007 0.000 1.004 128 D CA -0.149 53.854 54.000 0.006 0.000 0.880 128 D CB -0.811 39.992 40.800 0.004 0.000 0.911 128 D HN 0.133 nan 8.370 nan 0.000 0.528 129 A N 0.743 123.568 122.820 0.008 0.000 2.566 129 A HA 0.115 4.430 4.320 -0.007 0.000 0.245 129 A C 0.500 178.091 177.584 0.012 0.000 1.056 129 A CA 0.013 52.055 52.037 0.009 0.000 0.757 129 A CB -0.316 18.690 19.000 0.010 0.000 0.979 129 A HN 0.305 nan 8.150 nan 0.000 0.508 130 M N 2.843 122.449 119.600 0.010 0.000 2.219 130 M HA 0.099 4.575 4.480 -0.007 0.000 0.353 130 M C 0.609 176.918 176.300 0.014 0.000 1.304 130 M CA 0.658 55.964 55.300 0.010 0.000 1.115 130 M CB 0.517 33.119 32.600 0.002 0.000 1.664 130 M HN 0.643 nan 8.290 nan 0.000 0.459 131 K N 3.555 123.968 120.400 0.022 0.000 2.138 131 K HA 0.177 4.493 4.320 -0.007 0.000 0.251 131 K C -1.683 174.932 176.600 0.026 0.000 1.015 131 K CA -1.489 54.817 56.287 0.030 0.000 0.917 131 K CB 0.287 32.815 32.500 0.046 0.000 1.021 131 K HN 0.286 nan 8.250 nan 0.000 0.485 132 P HA -0.213 nan 4.420 nan 0.000 0.216 132 P C 0.897 178.207 177.300 0.018 0.000 1.150 132 P CA 1.486 64.585 63.100 -0.001 0.000 0.843 132 P CB 0.092 31.777 31.700 -0.025 0.000 0.787 133 H N -0.209 118.851 119.070 -0.017 0.000 2.353 133 H HA -0.097 4.456 4.556 -0.006 0.000 0.300 133 H C 2.020 177.344 175.328 -0.008 0.000 1.090 133 H CA 1.791 57.836 56.048 -0.004 0.000 1.327 133 H CB -0.328 29.436 29.762 0.003 0.000 1.383 133 H HN 0.119 nan 8.280 nan 0.000 0.508 134 E N -0.246 119.911 120.200 -0.072 0.000 2.106 134 E HA -0.126 4.220 4.350 -0.007 0.000 0.192 134 E C 1.928 178.452 176.600 -0.127 0.000 0.984 134 E CA 0.934 57.267 56.400 -0.110 0.000 0.806 134 E CB 0.082 29.770 29.700 -0.020 0.000 0.750 134 E HN 0.429 nan 8.360 nan 0.000 0.458 135 I N 1.568 122.083 120.570 -0.091 0.000 2.163 135 I HA -0.302 3.864 4.170 -0.007 0.000 0.243 135 I C 2.616 178.645 176.117 -0.147 0.000 1.085 135 I CA 1.452 62.698 61.300 -0.089 0.000 1.347 135 I CB -1.399 36.568 38.000 -0.056 0.000 1.044 135 I HN 0.351 nan 8.210 nan 0.000 0.408 136 Q N 0.634 120.327 119.800 -0.178 0.000 2.077 136 Q HA -0.242 4.094 4.340 -0.007 0.000 0.206 136 Q C 2.043 177.899 176.000 -0.239 0.000 0.989 136 Q CA 1.748 57.414 55.803 -0.228 0.000 0.853 136 Q CB 0.120 28.782 28.738 -0.126 0.000 0.907 136 Q HN 0.427 nan 8.270 nan 0.000 0.418 137 E N 0.511 120.564 120.200 -0.246 0.000 2.028 137 E HA -0.132 4.213 4.350 -0.007 0.000 0.191 137 E C 1.996 178.510 176.600 -0.143 0.000 0.988 137 E CA 0.873 57.157 56.400 -0.194 0.000 0.799 137 E CB -0.103 29.470 29.700 -0.213 0.000 0.755 137 E HN 0.288 nan 8.360 nan 0.000 0.447 138 K N 0.517 120.843 120.400 -0.124 0.000 2.147 138 K HA -0.047 4.269 4.320 -0.007 0.000 0.205 138 K C 2.127 178.678 176.600 -0.082 0.000 1.049 138 K CA 0.605 56.840 56.287 -0.086 0.000 0.936 138 K CB -0.099 32.365 32.500 -0.060 0.000 0.722 138 K HN 0.187 nan 8.250 nan 0.000 0.446 139 L N -0.173 120.985 121.223 -0.110 0.000 2.592 139 L HA 0.108 4.444 4.340 -0.007 0.000 0.227 139 L C 0.828 177.671 176.870 -0.045 0.000 1.127 139 L CA 0.176 54.956 54.840 -0.101 0.000 0.884 139 L CB -0.137 41.815 42.059 -0.178 0.000 1.065 139 L HN 0.267 nan 8.230 nan 0.000 0.457 140 G N 0.826 109.558 108.800 -0.114 0.000 2.295 140 G HA2 -0.285 3.670 3.960 -0.007 0.000 0.287 140 G HA3 -0.285 3.670 3.960 -0.007 0.000 0.287 140 G C 0.743 175.557 174.900 -0.144 0.000 1.055 140 G CA 0.289 45.315 45.100 -0.124 0.000 0.922 140 G HN 0.355 nan 8.290 nan 0.000 0.503 141 L N 0.027 121.041 121.223 -0.348 0.000 2.217 141 L HA -0.046 4.289 4.340 -0.007 0.000 0.211 141 L C 3.146 179.745 176.870 -0.451 0.000 1.107 141 L CA 1.871 56.262 54.840 -0.749 0.000 0.783 141 L CB -0.682 40.467 42.059 -1.518 0.000 0.919 141 L HN 0.572 nan 8.230 nan 0.000 0.442 142 T N -2.657 111.835 114.554 -0.104 0.000 2.929 142 T HA -0.195 4.151 4.350 -0.007 0.000 0.271 142 T C 1.786 176.558 174.700 0.119 0.000 1.085 142 T CA 0.827 63.014 62.100 0.144 0.000 1.125 142 T CB -0.319 68.609 68.868 0.100 0.000 0.874 142 T HN 0.343 nan 8.240 nan 0.000 0.494 143 R N 0.590 121.109 120.500 0.030 0.000 2.313 143 R HA 0.223 4.559 4.340 -0.007 0.000 0.199 143 R C -0.174 176.171 176.300 0.076 0.000 0.958 143 R CA 0.113 56.235 56.100 0.035 0.000 1.047 143 R CB 0.060 30.346 30.300 -0.025 0.000 0.955 143 R HN 0.403 nan 8.270 nan 0.000 0.481 144 I N 0.847 121.483 120.570 0.110 0.000 2.347 144 I HA 0.206 4.372 4.170 -0.007 0.000 0.283 144 I C 0.870 177.196 176.117 0.347 0.000 1.058 144 I CA 0.050 61.449 61.300 0.166 0.000 1.202 144 I CB 1.104 39.107 38.000 0.005 0.000 1.386 144 I HN 0.030 nan 8.210 nan 0.000 0.475 145 R N 2.902 123.530 120.500 0.212 0.000 2.344 145 R HA 0.052 4.388 4.340 -0.007 0.000 0.209 145 R C 1.077 177.451 176.300 0.123 0.000 0.886 145 R CA 0.236 56.442 56.100 0.176 0.000 1.040 145 R CB 0.612 30.985 30.300 0.123 0.000 1.114 145 R HN 0.625 nan 8.270 nan 0.000 0.547 146 D N 0.168 120.636 120.400 0.113 0.000 2.349 146 D HA -0.039 4.597 4.640 -0.007 0.000 0.224 146 D C -0.093 176.264 176.300 0.094 0.000 1.029 146 D CA 0.174 54.224 54.000 0.082 0.000 0.879 146 D CB 0.316 41.155 40.800 0.065 0.000 0.906 146 D HN 0.061 nan 8.370 nan 0.000 0.528 147 R N -0.404 120.183 120.500 0.145 0.000 2.725 147 R HA 0.391 4.726 4.340 -0.007 0.000 0.277 147 R C -1.171 175.249 176.300 0.200 0.000 0.987 147 R CA -0.845 55.354 56.100 0.165 0.000 0.901 147 R CB 1.046 31.458 30.300 0.187 0.000 1.207 147 R HN -0.175 nan 8.270 nan 0.000 0.463 148 N N 2.248 121.053 118.700 0.175 0.000 2.458 148 N HA 0.251 4.987 4.740 -0.007 0.000 0.270 148 N C -1.218 174.535 175.510 0.405 0.000 1.102 148 N CA -0.074 53.091 53.050 0.192 0.000 0.967 148 N CB 0.772 39.365 38.487 0.177 0.000 1.078 148 N HN 0.409 nan 8.380 nan 0.000 0.471 149 W N 3.099 124.555 121.300 0.260 0.000 3.083 149 W HA 0.536 5.195 4.660 -0.003 0.000 0.333 149 W C -2.009 174.423 176.519 -0.145 0.000 1.217 149 W CA -0.952 56.447 57.345 0.091 0.000 1.170 149 W CB 0.671 30.127 29.460 -0.008 0.000 1.437 149 W HN 0.390 nan 8.180 nan 0.000 0.557 150 Y N 1.124 121.249 120.300 -0.292 0.000 2.442 150 Y HA 0.465 5.011 4.550 -0.007 0.000 0.330 150 Y C -1.686 174.011 175.900 -0.339 0.000 1.100 150 Y CA -1.079 56.627 58.100 -0.656 0.000 1.034 150 Y CB 1.834 39.093 38.460 -2.002 0.000 1.285 150 Y HN 0.334 nan 8.280 nan 0.000 0.440 151 V N 6.067 125.544 119.914 -0.727 0.000 2.333 151 V HA 0.345 4.461 4.120 -0.007 0.000 0.274 151 V C -0.583 175.062 176.094 -0.748 0.000 1.028 151 V CA -0.523 61.469 62.300 -0.512 0.000 0.851 151 V CB 1.116 32.804 31.823 -0.225 0.000 1.000 151 V HN 0.665 nan 8.190 nan 0.000 0.456 152 Q N 8.806 128.350 119.800 -0.427 0.000 2.347 152 Q HA 0.455 4.790 4.340 -0.007 0.000 0.262 152 Q C -2.644 173.386 176.000 0.051 0.000 0.980 152 Q CA -2.096 53.606 55.803 -0.169 0.000 0.867 152 Q CB 2.055 30.804 28.738 0.018 0.000 1.242 152 Q HN 0.426 nan 8.270 nan 0.000 0.453 153 P HA 0.126 nan 4.420 nan 0.000 0.271 153 P C -1.108 176.275 177.300 0.140 0.000 1.216 153 P CA 0.019 63.167 63.100 0.080 0.000 0.776 153 P CB 1.125 32.852 31.700 0.045 0.000 0.881 154 S N 1.492 117.259 115.700 0.112 0.000 2.579 154 S HA 0.499 4.965 4.470 -0.007 0.000 0.272 154 S C -1.213 173.387 174.600 0.001 0.000 1.141 154 S CA -0.771 57.462 58.200 0.055 0.000 0.843 154 S CB 1.357 64.541 63.200 -0.028 0.000 1.122 154 S HN 0.630 nan 8.310 nan 0.000 0.468 155 C N 2.258 121.544 119.300 -0.024 0.000 2.534 155 C HA 0.792 5.248 4.460 -0.007 0.000 0.309 155 C C 1.551 176.506 174.990 -0.059 0.000 1.072 155 C CA 0.147 59.146 59.018 -0.031 0.000 1.441 155 C CB -0.530 27.205 27.740 -0.008 0.000 1.906 155 C HN 1.173 nan 8.230 nan 0.000 0.429 156 A N 3.591 126.355 122.820 -0.093 0.000 1.940 156 A HA -0.128 4.188 4.320 -0.007 0.000 0.219 156 A C 2.248 179.801 177.584 -0.052 0.000 1.176 156 A CA 2.718 54.688 52.037 -0.111 0.000 0.631 156 A CB -0.850 18.070 19.000 -0.133 0.000 0.814 156 A HN 1.168 nan 8.150 nan 0.000 0.446 157 T N -1.574 112.959 114.554 -0.035 0.000 2.746 157 T HA -0.171 4.175 4.350 -0.007 0.000 0.267 157 T C 2.001 176.700 174.700 -0.000 0.000 1.039 157 T CA 2.082 64.172 62.100 -0.015 0.000 1.142 157 T CB -0.758 68.097 68.868 -0.021 0.000 0.866 157 T HN 0.752 nan 8.240 nan 0.000 0.444 158 S N 0.503 116.200 115.700 -0.004 0.000 2.478 158 S HA 0.421 4.887 4.470 -0.007 0.000 0.222 158 S C 2.051 176.654 174.600 0.006 0.000 1.008 158 S CA 0.646 58.849 58.200 0.004 0.000 0.928 158 S CB -0.530 62.673 63.200 0.005 0.000 0.781 158 S HN 1.331 nan 8.310 nan 0.000 0.518 159 G N 1.083 109.879 108.800 -0.006 0.000 2.175 159 G HA2 -0.191 3.764 3.960 -0.007 0.000 0.244 159 G HA3 -0.191 3.764 3.960 -0.007 0.000 0.244 159 G C -0.441 174.465 174.900 0.009 0.000 0.982 159 G CA 0.056 45.150 45.100 -0.009 0.000 0.641 159 G HN 0.554 nan 8.290 nan 0.000 0.527 160 D N 0.570 120.980 120.400 0.017 0.000 2.458 160 D HA 0.423 5.059 4.640 -0.007 0.000 0.243 160 D C 1.470 177.809 176.300 0.065 0.000 1.146 160 D CA 1.813 55.842 54.000 0.048 0.000 0.877 160 D CB 0.696 41.521 40.800 0.042 0.000 1.176 160 D HN 1.247 nan 8.370 nan 0.000 0.461 161 G N 1.766 110.644 108.800 0.130 0.000 2.253 161 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.251 161 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.251 161 G C 1.243 176.307 174.900 0.274 0.000 0.998 161 G CA 0.396 45.614 45.100 0.196 0.000 0.621 161 G HN 0.493 nan 8.290 nan 0.000 0.524 162 L N -0.820 120.496 121.223 0.155 0.000 2.027 162 L HA -0.017 4.318 4.340 -0.007 0.000 0.206 162 L C 2.471 179.526 176.870 0.310 0.000 1.074 162 L CA 2.009 56.937 54.840 0.147 0.000 0.745 162 L CB -0.804 41.222 42.059 -0.056 0.000 0.898 162 L HN 0.382 nan 8.230 nan 0.000 0.433 163 Y N 1.690 122.079 120.300 0.149 0.000 2.128 163 Y HA -0.297 4.249 4.550 -0.007 0.000 0.284 163 Y C 2.358 178.367 175.900 0.182 0.000 1.154 163 Y CA 1.936 60.122 58.100 0.143 0.000 1.149 163 Y CB -0.243 38.273 38.460 0.093 0.000 0.976 163 Y HN 0.150 nan 8.280 nan 0.000 0.505 164 E N 0.148 120.353 120.200 0.010 0.000 2.077 164 E HA -0.092 4.254 4.350 -0.007 0.000 0.193 164 E C 2.501 179.152 176.600 0.084 0.000 0.989 164 E CA 1.401 57.772 56.400 -0.048 0.000 0.800 164 E CB -0.858 28.929 29.700 0.146 0.000 0.746 164 E HN 0.625 nan 8.360 nan 0.000 0.452 165 G N 0.635 109.591 108.800 0.259 0.000 2.459 165 G HA2 -0.255 3.700 3.960 -0.007 0.000 0.217 165 G HA3 -0.255 3.700 3.960 -0.007 0.000 0.217 165 G C 1.449 176.472 174.900 0.206 0.000 1.183 165 G CA 0.706 45.943 45.100 0.228 0.000 0.776 165 G HN 0.112 nan 8.290 nan 0.000 0.552 166 L N 0.872 122.241 121.223 0.243 0.000 2.131 166 L HA -0.007 4.329 4.340 -0.007 0.000 0.210 166 L C 3.156 180.064 176.870 0.062 0.000 1.092 166 L CA 1.850 56.797 54.840 0.178 0.000 0.759 166 L CB -0.636 41.554 42.059 0.218 0.000 0.903 166 L HN 0.182 nan 8.230 nan 0.000 0.435 167 T N -2.195 112.328 114.554 -0.051 0.000 2.746 167 T HA -0.262 4.084 4.350 -0.007 0.000 0.267 167 T C 1.433 176.094 174.700 -0.064 0.000 1.039 167 T CA 1.486 63.509 62.100 -0.127 0.000 1.142 167 T CB -0.505 68.162 68.868 -0.335 0.000 0.866 167 T HN 0.504 nan 8.240 nan 0.000 0.444 168 W N 1.500 122.694 121.300 -0.177 0.000 2.335 168 W HA -0.103 4.552 4.660 -0.008 0.000 0.311 168 W C 1.945 178.393 176.519 -0.119 0.000 1.213 168 W CA 0.722 57.939 57.345 -0.214 0.000 1.274 168 W CB -0.702 28.551 29.460 -0.345 0.000 1.148 168 W HN 0.135 nan 8.180 nan 0.000 0.498 169 L N 1.030 122.284 121.223 0.052 0.000 2.017 169 L HA -0.183 4.152 4.340 -0.007 0.000 0.208 169 L C 2.869 179.639 176.870 -0.166 0.000 1.073 169 L CA 3.029 57.815 54.840 -0.089 0.000 0.745 169 L CB -1.464 40.669 42.059 0.123 0.000 0.894 169 L HN 0.242 nan 8.230 nan 0.000 0.432 170 T N -4.649 109.858 114.554 -0.078 0.000 2.788 170 T HA -0.128 4.218 4.350 -0.007 0.000 0.268 170 T C 1.863 176.561 174.700 -0.005 0.000 1.044 170 T CA 1.509 63.609 62.100 -0.000 0.000 1.139 170 T CB -0.699 68.170 68.868 0.002 0.000 0.867 170 T HN 0.329 nan 8.240 nan 0.000 0.454 171 S N 1.702 117.305 115.700 -0.162 0.000 2.461 171 S HA 0.084 4.550 4.470 -0.007 0.000 0.228 171 S C 1.837 176.245 174.600 -0.322 0.000 1.005 171 S CA 0.413 58.481 58.200 -0.220 0.000 0.942 171 S CB -0.262 62.792 63.200 -0.243 0.000 0.776 171 S HN 0.595 nan 8.310 nan 0.000 0.514 172 N N 0.447 118.865 118.700 -0.469 0.000 2.254 172 N HA 0.126 4.862 4.740 -0.007 0.000 0.190 172 N C 0.258 175.590 175.510 -0.296 0.000 1.107 172 N CA -0.022 52.709 53.050 -0.532 0.000 0.869 172 N CB 0.421 38.256 38.487 -1.086 0.000 0.983 172 N HN 0.584 nan 8.380 nan 0.000 0.487 173 Y N 0.000 120.123 120.300 -0.294 0.000 2.660 173 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 173 Y CA 0.000 57.988 58.100 -0.186 0.000 1.940 173 Y CB 0.000 38.370 38.460 -0.149 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758