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 1bd4_1_A DATA FIRST_RESID 21 DATA SEQUENCE QEESILQDII TRFPNVVLMK QTAQLRAMMT IIRDKETPKE EFVFYADRLI DATA SEQUENCE RLLIEEALNE LPFQKKEVTT PLDVSYHGVS FYSKICGVSI VRAGESMESG DATA SEQUENCE LRAVCRGVRI GKILIQRDET TAEPKLIYEK LPADIRERWV MLLDPMCATA DATA SEQUENCE GSVCKAIEVL LRLGVKEERI IFVNILAAPQ GIERVFKEYP KVRMVTAAVD DATA SEQUENCE ICLNSRYYIV PGIGDFGDRY FGTM 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.013 176.000 0.021 0.000 1.003 21 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 21 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 22 E N 0.592 120.805 120.200 0.020 0.000 2.112 22 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 22 E C 1.179 177.793 176.600 0.023 0.000 0.979 22 E CA 0.933 57.347 56.400 0.023 0.000 0.814 22 E CB 0.216 29.928 29.700 0.021 0.000 0.762 22 E HN 0.152 nan 8.360 nan 0.000 0.460 23 E N 0.743 120.955 120.200 0.019 0.000 2.160 23 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 23 E C 2.033 178.645 176.600 0.019 0.000 0.991 23 E CA 1.240 57.651 56.400 0.017 0.000 0.810 23 E CB -0.077 29.631 29.700 0.013 0.000 0.742 23 E HN 0.296 nan 8.360 nan 0.000 0.466 24 S N 1.064 116.776 115.700 0.020 0.000 2.349 24 S HA -0.145 4.325 4.470 -0.000 0.000 0.216 24 S C 2.246 176.863 174.600 0.028 0.000 1.033 24 S CA 1.274 59.486 58.200 0.021 0.000 1.021 24 S CB -0.774 62.439 63.200 0.021 0.000 0.968 24 S HN 0.232 nan 8.310 nan 0.000 0.426 25 I N 2.244 122.835 120.570 0.035 0.000 2.113 25 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 25 I C 2.542 178.692 176.117 0.055 0.000 1.057 25 I CA 1.556 62.886 61.300 0.049 0.000 1.314 25 I CB -0.869 37.160 38.000 0.049 0.000 1.022 25 I HN 0.252 nan 8.210 nan 0.000 0.408 26 L N -0.020 121.229 121.223 0.044 0.000 1.990 26 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 26 L C 2.903 179.798 176.870 0.042 0.000 1.072 26 L CA 1.693 56.559 54.840 0.043 0.000 0.755 26 L CB -0.782 41.295 42.059 0.030 0.000 0.889 26 L HN 0.390 nan 8.230 nan 0.000 0.432 27 Q N -0.170 119.648 119.800 0.030 0.000 2.045 27 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 27 Q C 1.820 177.831 176.000 0.019 0.000 0.991 27 Q CA 2.265 58.080 55.803 0.020 0.000 0.851 27 Q CB -0.642 28.103 28.738 0.012 0.000 0.911 27 Q HN 0.548 nan 8.270 nan 0.000 0.418 28 D N -0.058 120.358 120.400 0.027 0.000 2.116 28 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 28 D C 1.893 178.215 176.300 0.036 0.000 0.998 28 D CA 1.163 55.175 54.000 0.021 0.000 0.836 28 D CB -0.283 40.539 40.800 0.037 0.000 0.951 28 D HN 0.218 nan 8.370 nan 0.000 0.449 29 I N -0.132 120.503 120.570 0.108 0.000 2.252 29 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 29 I C 1.991 178.200 176.117 0.153 0.000 1.102 29 I CA 0.435 61.873 61.300 0.229 0.000 1.385 29 I CB -0.075 38.076 38.000 0.252 0.000 1.064 29 I HN 0.134 nan 8.210 nan 0.000 0.414 30 I N 0.313 120.930 120.570 0.079 0.000 2.264 30 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 30 I C 2.476 178.592 176.117 -0.002 0.000 1.111 30 I CA 1.740 63.065 61.300 0.043 0.000 1.382 30 I CB -1.659 36.358 38.000 0.028 0.000 1.060 30 I HN 0.239 nan 8.210 nan 0.000 0.418 31 T N 0.341 114.878 114.554 -0.028 0.000 2.809 31 T HA -0.054 4.296 4.350 -0.000 0.000 0.260 31 T C 2.018 176.621 174.700 -0.161 0.000 1.039 31 T CA 0.860 62.916 62.100 -0.074 0.000 1.141 31 T CB -0.028 68.800 68.868 -0.065 0.000 0.869 31 T HN 0.277 nan 8.240 nan 0.000 0.437 32 R N -0.088 120.254 120.500 -0.264 0.000 2.193 32 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 32 R C -0.305 175.439 176.300 -0.927 0.000 1.055 32 R CA 0.651 56.392 56.100 -0.598 0.000 0.995 32 R CB 0.044 29.869 30.300 -0.792 0.000 0.893 32 R HN 0.329 nan 8.270 nan 0.000 0.459 33 F N 1.285 121.159 119.950 -0.127 0.000 2.451 33 F HA 0.304 4.831 4.527 0.000 0.000 0.367 33 F C -1.543 174.104 175.800 -0.254 0.000 1.100 33 F CA -2.905 54.933 58.000 -0.271 0.000 1.171 33 F CB 1.507 40.336 39.000 -0.284 0.000 1.405 33 F HN -0.170 nan 8.300 nan 0.000 0.482 34 P HA -0.140 nan 4.420 nan 0.000 0.220 34 P C 0.472 177.738 177.300 -0.057 0.000 1.148 34 P CA 1.408 64.463 63.100 -0.073 0.000 0.803 34 P CB 0.315 31.973 31.700 -0.070 0.000 0.782 35 N N -0.397 118.220 118.700 -0.138 0.000 2.398 35 N HA 0.074 4.814 4.740 -0.000 0.000 0.188 35 N C 0.427 175.981 175.510 0.073 0.000 1.122 35 N CA -0.335 52.701 53.050 -0.023 0.000 0.866 35 N CB 0.470 38.975 38.487 0.029 0.000 0.970 35 N HN 0.066 nan 8.380 nan 0.000 0.462 36 V N -0.116 119.817 119.914 0.032 0.000 2.716 36 V HA 0.554 4.674 4.120 -0.000 0.000 0.304 36 V C -0.262 175.875 176.094 0.072 0.000 1.053 36 V CA -0.566 61.805 62.300 0.119 0.000 0.984 36 V CB 1.822 33.735 31.823 0.149 0.000 1.021 36 V HN -0.157 nan 8.190 nan 0.000 0.467 37 V N 6.953 126.902 119.914 0.059 0.000 2.419 37 V HA 0.592 4.712 4.120 -0.000 0.000 0.287 37 V C -0.862 175.240 176.094 0.013 0.000 1.017 37 V CA -0.655 61.666 62.300 0.035 0.000 0.844 37 V CB 1.201 33.046 31.823 0.037 0.000 1.011 37 V HN 1.137 nan 8.190 nan 0.000 0.429 38 L N 7.842 129.074 121.223 0.015 0.000 2.349 38 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 38 L C 0.403 177.270 176.870 -0.004 0.000 1.115 38 L CA 0.053 54.894 54.840 0.003 0.000 0.820 38 L CB 1.480 43.546 42.059 0.013 0.000 1.135 38 L HN 0.926 nan 8.230 nan 0.000 0.445 39 M N 3.659 123.250 119.600 -0.015 0.000 2.227 39 M HA 0.369 4.849 4.480 -0.000 0.000 0.316 39 M C -0.063 176.232 176.300 -0.008 0.000 1.144 39 M CA -0.709 54.583 55.300 -0.015 0.000 1.121 39 M CB 0.563 33.148 32.600 -0.025 0.000 1.440 39 M HN 0.586 nan 8.290 nan 0.000 0.473 40 K N 2.004 122.399 120.400 -0.008 0.000 2.404 40 K HA -0.059 4.261 4.320 -0.000 0.000 0.271 40 K C -0.843 175.755 176.600 -0.004 0.000 1.130 40 K CA 0.505 56.789 56.287 -0.004 0.000 1.181 40 K CB -0.223 32.274 32.500 -0.006 0.000 0.840 40 K HN 0.679 nan 8.250 nan 0.000 0.483 41 Q N 3.262 123.061 119.800 -0.001 0.000 3.026 41 Q HA 0.023 4.363 4.340 -0.000 0.000 0.258 41 Q C 0.334 176.334 176.000 -0.000 0.000 1.388 41 Q CA 0.099 55.902 55.803 -0.001 0.000 1.000 41 Q CB 0.081 28.820 28.738 0.002 0.000 1.634 41 Q HN 0.770 nan 8.270 nan 0.000 0.571 42 T N -3.149 111.404 114.554 -0.001 0.000 2.816 42 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 42 T C 1.291 175.992 174.700 0.001 0.000 0.993 42 T CA -0.072 62.029 62.100 0.001 0.000 0.994 42 T CB 1.267 70.135 68.868 0.001 0.000 1.025 42 T HN 0.333 nan 8.240 nan 0.000 0.529 43 A N 0.085 122.906 122.820 0.003 0.000 2.066 43 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 43 A C 2.350 179.937 177.584 0.004 0.000 1.157 43 A CA 1.180 53.218 52.037 0.002 0.000 0.670 43 A CB -0.943 18.059 19.000 0.003 0.000 0.804 43 A HN 0.788 nan 8.150 nan 0.000 0.453 44 Q N -0.538 119.267 119.800 0.009 0.000 1.990 44 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 44 Q C 1.960 177.967 176.000 0.012 0.000 0.980 44 Q CA 1.522 57.335 55.803 0.018 0.000 0.832 44 Q CB -0.588 28.162 28.738 0.021 0.000 0.897 44 Q HN 0.496 nan 8.270 nan 0.000 0.427 45 L N 0.690 121.916 121.223 0.005 0.000 2.013 45 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 45 L C 1.975 178.840 176.870 -0.009 0.000 1.073 45 L CA 1.957 56.796 54.840 -0.002 0.000 0.753 45 L CB -0.595 41.460 42.059 -0.006 0.000 0.890 45 L HN 0.157 nan 8.230 nan 0.000 0.432 46 R N -0.258 120.237 120.500 -0.009 0.000 2.075 46 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 46 R C 2.209 178.492 176.300 -0.028 0.000 1.126 46 R CA 1.309 57.400 56.100 -0.014 0.000 0.963 46 R CB -1.103 29.192 30.300 -0.009 0.000 0.858 46 R HN 0.543 nan 8.270 nan 0.000 0.435 47 A N 1.279 124.082 122.820 -0.029 0.000 1.917 47 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 47 A C 2.320 179.839 177.584 -0.109 0.000 1.182 47 A CA 1.740 53.744 52.037 -0.055 0.000 0.633 47 A CB -0.460 18.522 19.000 -0.031 0.000 0.819 47 A HN 0.206 nan 8.150 nan 0.000 0.448 48 M N -2.393 117.164 119.600 -0.071 0.000 2.067 48 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 48 M C 2.424 178.659 176.300 -0.109 0.000 1.069 48 M CA 2.042 57.288 55.300 -0.090 0.000 1.117 48 M CB -0.352 32.261 32.600 0.022 0.000 1.334 48 M HN 0.431 nan 8.290 nan 0.000 0.407 49 M N 0.285 119.851 119.600 -0.057 0.000 2.106 49 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 49 M C 2.403 178.675 176.300 -0.045 0.000 1.068 49 M CA 2.276 57.555 55.300 -0.036 0.000 1.100 49 M CB -0.596 31.994 32.600 -0.015 0.000 1.351 49 M HN 0.454 nan 8.290 nan 0.000 0.404 50 T N -0.779 113.738 114.554 -0.062 0.000 2.867 50 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 50 T C 1.784 176.436 174.700 -0.080 0.000 1.057 50 T CA 1.369 63.435 62.100 -0.057 0.000 1.136 50 T CB -0.352 68.487 68.868 -0.047 0.000 0.874 50 T HN 0.336 nan 8.240 nan 0.000 0.466 51 I N 2.276 122.750 120.570 -0.159 0.000 2.202 51 I HA -0.016 4.154 4.170 -0.000 0.000 0.242 51 I C 2.656 178.712 176.117 -0.103 0.000 1.091 51 I CA 1.470 62.650 61.300 -0.199 0.000 1.368 51 I CB -1.206 36.504 38.000 -0.483 0.000 1.058 51 I HN 0.507 nan 8.210 nan 0.000 0.410 52 I N -0.092 120.401 120.570 -0.128 0.000 2.394 52 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 52 I C 2.531 178.696 176.117 0.079 0.000 1.136 52 I CA 1.351 62.568 61.300 -0.139 0.000 1.425 52 I CB -0.378 37.405 38.000 -0.361 0.000 1.079 52 I HN 0.082 nan 8.210 nan 0.000 0.425 53 R N 0.849 121.385 120.500 0.061 0.000 2.161 53 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 53 R C 0.512 176.861 176.300 0.082 0.000 1.055 53 R CA 0.327 56.484 56.100 0.095 0.000 0.996 53 R CB -0.578 29.760 30.300 0.062 0.000 0.901 53 R HN 0.369 nan 8.270 nan 0.000 0.456 54 D N 2.286 122.719 120.400 0.055 0.000 2.487 54 D HA -0.080 4.560 4.640 -0.000 0.000 0.243 54 D C 0.911 177.245 176.300 0.058 0.000 1.154 54 D CA 0.303 54.328 54.000 0.041 0.000 0.876 54 D CB 0.984 41.795 40.800 0.018 0.000 1.161 54 D HN 0.182 nan 8.370 nan 0.000 0.478 55 K N 2.710 123.129 120.400 0.033 0.000 2.211 55 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 55 K C 1.158 177.766 176.600 0.013 0.000 1.050 55 K CA 0.999 57.297 56.287 0.017 0.000 0.945 55 K CB 0.135 32.634 32.500 -0.001 0.000 0.732 55 K HN 0.144 nan 8.250 nan 0.000 0.451 56 E N 1.082 121.292 120.200 0.017 0.000 2.427 56 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 56 E C -0.388 176.228 176.600 0.027 0.000 1.028 56 E CA 0.390 56.797 56.400 0.013 0.000 0.864 56 E CB 0.004 29.709 29.700 0.008 0.000 0.813 56 E HN 0.264 nan 8.360 nan 0.000 0.514 57 T N 2.917 117.503 114.554 0.054 0.000 2.888 57 T HA 0.176 4.526 4.350 -0.000 0.000 0.301 57 T C -2.310 172.441 174.700 0.084 0.000 1.001 57 T CA -1.020 61.132 62.100 0.088 0.000 1.147 57 T CB 0.881 69.839 68.868 0.150 0.000 0.931 57 T HN -0.034 nan 8.240 nan 0.000 0.541 58 P HA 0.244 nan 4.420 nan 0.000 0.279 58 P C 0.655 177.999 177.300 0.074 0.000 1.239 58 P CA -0.756 62.373 63.100 0.048 0.000 0.789 58 P CB 0.719 32.442 31.700 0.039 0.000 0.933 59 K N 2.165 122.570 120.400 0.009 0.000 2.163 59 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 59 K C 1.399 178.028 176.600 0.049 0.000 1.048 59 K CA 1.669 57.947 56.287 -0.014 0.000 0.928 59 K CB -0.480 31.971 32.500 -0.082 0.000 0.716 59 K HN 0.502 nan 8.250 nan 0.000 0.459 60 E N 1.548 121.774 120.200 0.044 0.000 2.047 60 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 60 E C 1.910 178.583 176.600 0.122 0.000 0.987 60 E CA 0.987 57.415 56.400 0.047 0.000 0.799 60 E CB -0.302 29.405 29.700 0.011 0.000 0.752 60 E HN 0.329 nan 8.360 nan 0.000 0.449 61 E N 0.551 120.845 120.200 0.158 0.000 2.077 61 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 61 E C 1.894 178.719 176.600 0.375 0.000 0.989 61 E CA 0.566 57.134 56.400 0.279 0.000 0.800 61 E CB -0.482 29.362 29.700 0.241 0.000 0.746 61 E HN 0.259 nan 8.360 nan 0.000 0.452 62 F N 1.436 121.463 119.950 0.128 0.000 2.069 62 F HA -0.244 4.283 4.527 0.000 0.000 0.298 62 F C 2.433 178.263 175.800 0.049 0.000 1.113 62 F CA 1.863 59.906 58.000 0.070 0.000 1.214 62 F CB -0.489 38.488 39.000 -0.039 0.000 0.978 62 F HN -0.061 nan 8.300 nan 0.000 0.474 63 V N 0.243 120.293 119.914 0.226 0.000 2.515 63 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 63 V C 2.189 178.302 176.094 0.031 0.000 1.058 63 V CA 2.021 64.332 62.300 0.018 0.000 1.064 63 V CB -1.084 30.547 31.823 -0.320 0.000 0.675 63 V HN 0.455 nan 8.190 nan 0.000 0.461 64 F N 0.841 120.752 119.950 -0.066 0.000 2.075 64 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 64 F C 2.131 177.821 175.800 -0.183 0.000 1.113 64 F CA 2.279 60.185 58.000 -0.156 0.000 1.218 64 F CB -0.684 38.159 39.000 -0.263 0.000 0.984 64 F HN 0.266 nan 8.300 nan 0.000 0.472 65 Y N 0.479 120.730 120.300 -0.083 0.000 2.224 65 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 65 Y C 2.647 178.402 175.900 -0.241 0.000 1.146 65 Y CA 1.378 59.363 58.100 -0.191 0.000 1.182 65 Y CB -1.303 37.143 38.460 -0.022 0.000 0.983 65 Y HN 0.201 nan 8.280 nan 0.000 0.524 66 A N -0.104 122.655 122.820 -0.102 0.000 1.933 66 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 66 A C 1.922 179.501 177.584 -0.008 0.000 1.175 66 A CA 1.936 53.937 52.037 -0.059 0.000 0.628 66 A CB -0.678 18.308 19.000 -0.023 0.000 0.814 66 A HN 0.331 nan 8.150 nan 0.000 0.444 67 D N -0.730 119.646 120.400 -0.041 0.000 2.104 67 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 67 D C 2.113 178.317 176.300 -0.160 0.000 0.994 67 D CA 1.218 55.179 54.000 -0.065 0.000 0.830 67 D CB -0.287 40.452 40.800 -0.103 0.000 0.959 67 D HN 0.465 nan 8.370 nan 0.000 0.452 68 R N 0.088 120.406 120.500 -0.302 0.000 2.070 68 R HA -0.119 4.221 4.340 -0.000 0.000 0.233 68 R C 2.201 178.421 176.300 -0.135 0.000 1.137 68 R CA 0.733 56.666 56.100 -0.279 0.000 0.945 68 R CB -0.407 29.647 30.300 -0.411 0.000 0.845 68 R HN 0.132 nan 8.270 nan 0.000 0.430 69 L N 1.522 122.689 121.223 -0.092 0.000 2.012 69 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 69 L C 2.000 178.838 176.870 -0.054 0.000 1.073 69 L CA 1.764 56.575 54.840 -0.049 0.000 0.748 69 L CB -0.961 41.082 42.059 -0.025 0.000 0.891 69 L HN 0.292 nan 8.230 nan 0.000 0.431 70 I N -0.518 120.021 120.570 -0.052 0.000 2.264 70 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 70 I C 2.722 178.803 176.117 -0.059 0.000 1.111 70 I CA 0.846 62.114 61.300 -0.053 0.000 1.382 70 I CB -0.450 37.526 38.000 -0.040 0.000 1.060 70 I HN 0.265 nan 8.210 nan 0.000 0.418 71 R N 0.781 121.241 120.500 -0.066 0.000 2.083 71 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 71 R C 2.290 178.553 176.300 -0.061 0.000 1.137 71 R CA 1.500 57.561 56.100 -0.064 0.000 0.951 71 R CB -0.753 29.503 30.300 -0.074 0.000 0.851 71 R HN 0.399 nan 8.270 nan 0.000 0.434 72 L N 0.438 121.625 121.223 -0.060 0.000 2.046 72 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 72 L C 2.610 179.448 176.870 -0.054 0.000 1.077 72 L CA 0.991 55.799 54.840 -0.052 0.000 0.747 72 L CB -0.400 41.632 42.059 -0.044 0.000 0.896 72 L HN 0.241 nan 8.230 nan 0.000 0.432 73 L N -0.522 120.666 121.223 -0.058 0.000 2.046 73 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 73 L C 2.518 179.349 176.870 -0.064 0.000 1.077 73 L CA 1.479 56.281 54.840 -0.064 0.000 0.747 73 L CB -0.065 41.949 42.059 -0.075 0.000 0.896 73 L HN 0.205 nan 8.230 nan 0.000 0.432 74 I N -0.129 120.403 120.570 -0.063 0.000 2.315 74 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 74 I C 2.538 178.611 176.117 -0.073 0.000 1.117 74 I CA 1.078 62.340 61.300 -0.062 0.000 1.404 74 I CB -0.437 37.530 38.000 -0.056 0.000 1.071 74 I HN 0.205 nan 8.210 nan 0.000 0.419 75 E N 0.191 120.347 120.200 -0.074 0.000 2.038 75 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 75 E C 2.128 178.677 176.600 -0.084 0.000 1.000 75 E CA 1.271 57.618 56.400 -0.087 0.000 0.803 75 E CB -0.341 29.313 29.700 -0.076 0.000 0.750 75 E HN 0.402 nan 8.360 nan 0.000 0.448 76 E N 0.920 121.082 120.200 -0.063 0.000 2.048 76 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 76 E C 1.924 178.498 176.600 -0.043 0.000 1.021 76 E CA 1.882 58.253 56.400 -0.047 0.000 0.825 76 E CB -0.525 29.151 29.700 -0.041 0.000 0.756 76 E HN 0.226 nan 8.360 nan 0.000 0.454 77 A N 0.260 123.052 122.820 -0.046 0.000 1.917 77 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 77 A C 2.373 179.934 177.584 -0.039 0.000 1.182 77 A CA 1.740 53.758 52.037 -0.032 0.000 0.633 77 A CB -0.870 18.110 19.000 -0.034 0.000 0.819 77 A HN 0.368 nan 8.150 nan 0.000 0.448 78 L N -0.781 120.389 121.223 -0.088 0.000 2.456 78 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 78 L C 1.753 178.527 176.870 -0.161 0.000 1.148 78 L CA 1.000 55.749 54.840 -0.152 0.000 0.825 78 L CB -0.536 41.383 42.059 -0.234 0.000 0.937 78 L HN 0.461 nan 8.230 nan 0.000 0.450 79 N N -0.557 118.094 118.700 -0.082 0.000 2.550 79 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 79 N C 1.351 176.932 175.510 0.118 0.000 1.110 79 N CA 0.185 53.246 53.050 0.018 0.000 0.912 79 N CB 0.157 38.654 38.487 0.016 0.000 0.968 79 N HN 0.108 nan 8.380 nan 0.000 0.448 80 E N 0.149 120.389 120.200 0.066 0.000 2.502 80 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 80 E C -0.223 176.393 176.600 0.026 0.000 1.062 80 E CA 0.127 56.578 56.400 0.085 0.000 0.867 80 E CB 0.114 29.871 29.700 0.094 0.000 0.888 80 E HN 0.344 nan 8.360 nan 0.000 0.510 81 L N 1.229 122.454 121.223 0.003 0.000 2.416 81 L HA 0.360 4.700 4.340 -0.000 0.000 0.262 81 L C -1.935 174.826 176.870 -0.182 0.000 1.093 81 L CA -2.165 52.503 54.840 -0.288 0.000 0.801 81 L CB 0.385 42.305 42.059 -0.232 0.000 1.191 81 L HN -0.111 nan 8.230 nan 0.000 0.459 82 P HA 0.256 nan 4.420 nan 0.000 0.279 82 P C -1.269 175.683 177.300 -0.580 0.000 1.239 82 P CA -0.125 62.691 63.100 -0.473 0.000 0.789 82 P CB 0.719 32.119 31.700 -0.499 0.000 0.933 83 F N -0.264 119.387 119.950 -0.500 0.000 2.613 83 F HA 0.600 5.127 4.527 -0.000 0.000 0.314 83 F C 0.527 176.317 175.800 -0.016 0.000 1.075 83 F CA -1.167 56.452 58.000 -0.635 0.000 0.945 83 F CB 0.472 38.495 39.000 -1.628 0.000 1.310 83 F HN 0.058 nan 8.300 nan 0.000 0.467 84 Q N 1.472 121.408 119.800 0.225 0.000 1.982 84 Q HA 0.424 4.764 4.340 -0.000 0.000 0.705 84 Q C -0.912 175.165 176.000 0.128 0.000 0.979 84 Q CA 0.645 56.461 55.803 0.022 0.000 0.728 84 Q CB 0.034 28.754 28.738 -0.030 0.000 3.346 84 Q HN 0.765 nan 8.270 nan 0.000 0.253 85 K N -1.213 119.269 120.400 0.136 0.000 2.636 85 K HA 0.483 4.803 4.320 -0.000 0.000 0.268 85 K C -1.419 175.249 176.600 0.113 0.000 0.958 85 K CA -0.396 55.984 56.287 0.155 0.000 0.875 85 K CB 1.081 33.637 32.500 0.093 0.000 1.382 85 K HN 0.188 nan 8.250 nan 0.000 0.405 86 K N 1.051 121.531 120.400 0.134 0.000 2.550 86 K HA 0.245 4.565 4.320 -0.000 0.000 0.252 86 K C -1.409 175.265 176.600 0.123 0.000 0.943 86 K CA -0.515 55.843 56.287 0.119 0.000 0.806 86 K CB 2.056 34.627 32.500 0.119 0.000 1.289 86 K HN 0.760 nan 8.250 nan 0.000 0.435 87 E N 3.656 123.908 120.200 0.087 0.000 2.197 87 E HA 0.314 4.664 4.350 -0.000 0.000 0.281 87 E C -1.014 175.586 176.600 -0.001 0.000 0.995 87 E CA -0.545 55.835 56.400 -0.034 0.000 0.808 87 E CB 1.419 31.084 29.700 -0.058 0.000 1.093 87 E HN 0.441 nan 8.360 nan 0.000 0.394 88 V N 1.016 120.943 119.914 0.021 0.000 3.001 88 V HA 0.663 4.783 4.120 -0.000 0.000 0.314 88 V C -0.205 175.901 176.094 0.021 0.000 1.099 88 V CA -0.787 61.538 62.300 0.041 0.000 0.989 88 V CB 1.538 33.402 31.823 0.069 0.000 1.040 88 V HN 0.670 nan 8.190 nan 0.000 0.434 89 T N 1.082 115.639 114.554 0.005 0.000 2.824 89 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 89 T C 0.091 174.788 174.700 -0.005 0.000 0.995 89 T CA -0.055 62.046 62.100 0.001 0.000 1.009 89 T CB 1.277 70.143 68.868 -0.004 0.000 0.955 89 T HN 1.022 nan 8.240 nan 0.000 0.452 90 T N 5.284 119.836 114.554 -0.003 0.000 2.816 90 T HA 0.377 4.727 4.350 -0.000 0.000 0.282 90 T C -1.223 173.466 174.700 -0.019 0.000 0.993 90 T CA -1.467 60.618 62.100 -0.025 0.000 0.994 90 T CB 1.052 69.909 68.868 -0.018 0.000 1.025 90 T HN 0.557 nan 8.240 nan 0.000 0.529 91 P HA -0.007 nan 4.420 nan 0.000 0.219 91 P C 1.184 178.477 177.300 -0.011 0.000 1.146 91 P CA 0.843 63.932 63.100 -0.018 0.000 0.808 91 P CB 0.052 31.738 31.700 -0.023 0.000 0.779 92 L N -0.418 120.800 121.223 -0.009 0.000 2.650 92 L HA 0.033 4.373 4.340 -0.000 0.000 0.235 92 L C 0.680 177.551 176.870 0.002 0.000 1.149 92 L CA 0.935 55.774 54.840 -0.001 0.000 0.887 92 L CB -1.075 40.985 42.059 0.003 0.000 1.021 92 L HN -0.015 nan 8.230 nan 0.000 0.441 93 D N 0.058 120.458 120.400 0.000 0.000 2.981 93 D HA -0.141 4.499 4.640 -0.000 0.000 0.223 93 D C -0.216 176.087 176.300 0.006 0.000 1.151 93 D CA 1.107 55.108 54.000 0.002 0.000 0.827 93 D CB -0.709 40.092 40.800 0.002 0.000 1.101 93 D HN 0.246 nan 8.370 nan 0.000 0.426 94 V N -1.718 118.202 119.914 0.011 0.000 2.680 94 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 94 V C 0.685 176.788 176.094 0.016 0.000 1.052 94 V CA -0.175 62.135 62.300 0.016 0.000 0.908 94 V CB 2.018 33.858 31.823 0.028 0.000 1.001 94 V HN 0.170 nan 8.190 nan 0.000 0.431 95 S N 3.723 119.418 115.700 -0.008 0.000 2.589 95 S HA 0.517 4.987 4.470 -0.000 0.000 0.265 95 S C -0.737 173.833 174.600 -0.050 0.000 1.342 95 S CA 0.050 58.215 58.200 -0.058 0.000 1.005 95 S CB 0.559 63.684 63.200 -0.125 0.000 0.909 95 S HN 1.547 nan 8.310 nan 0.000 0.555 96 Y N 0.595 120.726 120.300 -0.281 0.000 2.470 96 Y HA 0.454 5.004 4.550 -0.000 0.000 0.341 96 Y C -1.304 174.384 175.900 -0.355 0.000 1.021 96 Y CA -0.798 57.160 58.100 -0.236 0.000 1.025 96 Y CB 1.565 39.966 38.460 -0.099 0.000 1.266 96 Y HN 0.934 nan 8.280 nan 0.000 0.448 97 H N 3.977 122.611 119.070 -0.728 0.000 2.595 97 H HA 0.627 5.183 4.556 -0.000 0.000 0.313 97 H C 0.205 175.260 175.328 -0.454 0.000 1.023 97 H CA 0.012 55.816 56.048 -0.408 0.000 1.218 97 H CB 1.422 31.023 29.762 -0.269 0.000 1.403 97 H HN 0.895 nan 8.280 nan 0.000 0.477 98 G N 1.527 110.356 108.800 0.049 0.000 3.257 98 G HA2 0.620 4.580 3.960 -0.000 0.000 0.205 98 G HA3 0.620 4.580 3.960 -0.000 0.000 0.205 98 G C -0.716 174.264 174.900 0.134 0.000 1.234 98 G CA -0.229 44.972 45.100 0.168 0.000 0.918 98 G HN 0.594 nan 8.290 nan 0.000 0.602 99 V N -2.882 117.111 119.914 0.132 0.000 3.160 99 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 99 V C -0.557 175.641 176.094 0.174 0.000 1.181 99 V CA -0.408 61.971 62.300 0.132 0.000 1.047 99 V CB 1.383 33.142 31.823 -0.107 0.000 1.068 99 V HN 1.472 nan 8.190 nan 0.000 0.441 100 S N 0.841 116.662 115.700 0.201 0.000 2.572 100 S HA 0.760 5.230 4.470 -0.000 0.000 0.274 100 S C -1.461 173.294 174.600 0.259 0.000 1.150 100 S CA -0.426 57.926 58.200 0.252 0.000 0.944 100 S CB 1.292 64.612 63.200 0.199 0.000 1.071 100 S HN 0.712 nan 8.310 nan 0.000 0.479 101 F N 4.735 124.776 119.950 0.152 0.000 2.424 101 F HA 0.358 4.885 4.527 -0.000 0.000 0.356 101 F C 0.752 176.578 175.800 0.042 0.000 1.110 101 F CA -0.605 57.430 58.000 0.059 0.000 1.161 101 F CB 0.753 39.728 39.000 -0.042 0.000 1.115 101 F HN 0.766 nan 8.300 nan 0.000 0.507 102 Y N -0.858 119.486 120.300 0.074 0.000 2.481 102 Y HA 0.483 5.033 4.550 -0.000 0.000 0.247 102 Y C 0.384 176.308 175.900 0.040 0.000 1.151 102 Y CA -0.807 57.321 58.100 0.047 0.000 1.238 102 Y CB -0.766 37.702 38.460 0.014 0.000 1.179 102 Y HN 0.224 nan 8.280 nan 0.000 0.524 103 S N 1.237 116.714 115.700 -0.372 0.000 2.617 103 S HA 0.321 4.790 4.470 -0.000 0.000 0.269 103 S C -0.373 174.221 174.600 -0.010 0.000 1.292 103 S CA -0.800 57.267 58.200 -0.221 0.000 1.010 103 S CB 0.970 63.834 63.200 -0.560 0.000 0.944 103 S HN 0.264 nan 8.310 nan 0.000 0.536 104 K N 1.760 122.237 120.400 0.129 0.000 2.234 104 K HA 0.506 4.825 4.320 -0.000 0.000 0.277 104 K C -0.001 176.711 176.600 0.188 0.000 1.038 104 K CA -0.217 56.152 56.287 0.136 0.000 0.888 104 K CB 0.462 33.046 32.500 0.141 0.000 1.091 104 K HN 0.572 nan 8.250 nan 0.000 0.467 105 I N -0.739 119.904 120.570 0.122 0.000 3.445 105 I HA 0.785 4.955 4.170 -0.000 0.000 0.303 105 I C -0.904 175.265 176.117 0.086 0.000 1.129 105 I CA -0.919 60.464 61.300 0.137 0.000 0.989 105 I CB 2.010 40.069 38.000 0.098 0.000 1.314 105 I HN 0.765 nan 8.210 nan 0.000 0.488 106 C N -0.007 119.340 119.300 0.078 0.000 3.224 106 C HA 0.807 5.267 4.460 -0.000 0.000 0.348 106 C C -0.110 174.907 174.990 0.043 0.000 1.242 106 C CA -0.138 58.909 59.018 0.047 0.000 1.180 106 C CB 0.599 28.361 27.740 0.036 0.000 1.458 106 C HN 1.315 nan 8.230 nan 0.000 0.485 107 G N 0.211 109.028 108.800 0.029 0.000 2.410 107 G HA2 0.711 4.671 3.960 -0.000 0.000 0.330 107 G HA3 0.711 4.671 3.960 -0.000 0.000 0.330 107 G C -1.370 173.539 174.900 0.015 0.000 1.142 107 G CA -0.691 44.424 45.100 0.025 0.000 0.902 107 G HN 1.474 nan 8.290 nan 0.000 0.491 108 V N 1.506 121.426 119.914 0.010 0.000 2.488 108 V HA 0.373 4.493 4.120 -0.000 0.000 0.293 108 V C 0.049 176.141 176.094 -0.003 0.000 1.027 108 V CA -0.909 61.386 62.300 -0.008 0.000 0.862 108 V CB 1.387 33.191 31.823 -0.030 0.000 1.008 108 V HN 0.994 nan 8.190 nan 0.000 0.428 109 S N 5.770 121.473 115.700 0.005 0.000 2.616 109 S HA 0.684 5.154 4.470 -0.000 0.000 0.277 109 S C -0.361 174.242 174.600 0.004 0.000 1.234 109 S CA -0.758 57.452 58.200 0.016 0.000 1.028 109 S CB 1.743 64.966 63.200 0.038 0.000 0.988 109 S HN 0.464 nan 8.310 nan 0.000 0.522 110 I N 2.778 123.353 120.570 0.008 0.000 2.307 110 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 110 I C -0.213 175.921 176.117 0.029 0.000 1.021 110 I CA -0.670 60.629 61.300 -0.002 0.000 1.224 110 I CB 1.148 39.132 38.000 -0.027 0.000 1.376 110 I HN 0.445 nan 8.210 nan 0.000 0.470 111 V N 8.118 128.052 119.914 0.033 0.000 2.655 111 V HA 0.123 4.243 4.120 -0.000 0.000 0.300 111 V C 1.559 177.678 176.094 0.042 0.000 1.044 111 V CA 0.079 62.406 62.300 0.044 0.000 1.095 111 V CB 1.067 32.922 31.823 0.054 0.000 0.952 111 V HN 0.747 nan 8.190 nan 0.000 0.485 112 R N 2.795 123.328 120.500 0.055 0.000 2.123 112 R HA 0.111 4.451 4.340 -0.000 0.000 0.209 112 R C 2.288 178.704 176.300 0.193 0.000 1.078 112 R CA 0.987 57.116 56.100 0.048 0.000 1.028 112 R CB -0.254 30.045 30.300 -0.001 0.000 0.939 112 R HN 0.852 nan 8.270 nan 0.000 0.463 113 A N 0.981 123.940 122.820 0.231 0.000 1.927 113 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 113 A C 2.235 179.907 177.584 0.146 0.000 1.185 113 A CA 2.082 54.283 52.037 0.274 0.000 0.639 113 A CB -1.299 17.829 19.000 0.214 0.000 0.820 113 A HN 0.480 nan 8.150 nan 0.000 0.451 114 G N -0.904 107.947 108.800 0.085 0.000 2.498 114 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 114 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 114 G C 1.298 176.237 174.900 0.064 0.000 1.119 114 G CA 0.901 46.025 45.100 0.040 0.000 0.766 114 G HN 0.721 nan 8.290 nan 0.000 0.552 115 E N 0.878 121.161 120.200 0.138 0.000 2.150 115 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 115 E C 2.790 179.497 176.600 0.178 0.000 0.985 115 E CA 1.098 57.605 56.400 0.179 0.000 0.814 115 E CB -0.074 29.759 29.700 0.222 0.000 0.752 115 E HN 0.595 nan 8.360 nan 0.000 0.466 116 S N 0.585 116.336 115.700 0.084 0.000 2.442 116 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 116 S C 1.832 176.352 174.600 -0.134 0.000 1.007 116 S CA 0.926 58.971 58.200 -0.258 0.000 0.965 116 S CB -0.215 62.317 63.200 -1.114 0.000 0.773 116 S HN 0.207 nan 8.310 nan 0.000 0.504 117 M N 0.469 120.032 119.600 -0.062 0.000 2.428 117 M HA 0.259 4.739 4.480 -0.000 0.000 0.239 117 M C 1.672 177.972 176.300 -0.000 0.000 1.121 117 M CA 0.246 55.520 55.300 -0.042 0.000 1.019 117 M CB -0.093 32.472 32.600 -0.057 0.000 1.485 117 M HN 0.271 nan 8.290 nan 0.000 0.484 118 E N 0.838 121.057 120.200 0.031 0.000 2.106 118 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 118 E C 1.992 178.616 176.600 0.040 0.000 0.984 118 E CA 1.611 58.035 56.400 0.041 0.000 0.806 118 E CB 0.081 29.819 29.700 0.063 0.000 0.750 118 E HN 0.459 nan 8.360 nan 0.000 0.458 119 S N 0.413 116.146 115.700 0.055 0.000 2.382 119 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 119 S C 2.160 176.775 174.600 0.025 0.000 1.027 119 S CA 1.009 59.241 58.200 0.053 0.000 0.991 119 S CB -0.655 62.594 63.200 0.080 0.000 0.823 119 S HN 0.418 nan 8.310 nan 0.000 0.469 120 G N 1.719 110.527 108.800 0.012 0.000 2.402 120 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 120 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 120 G C 1.371 176.262 174.900 -0.016 0.000 1.162 120 G CA 0.770 45.864 45.100 -0.010 0.000 0.777 120 G HN 0.419 nan 8.290 nan 0.000 0.539 121 L N 0.386 121.603 121.223 -0.010 0.000 2.093 121 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 121 L C 2.713 179.577 176.870 -0.010 0.000 1.085 121 L CA 1.329 56.161 54.840 -0.014 0.000 0.755 121 L CB -0.275 41.781 42.059 -0.005 0.000 0.904 121 L HN -0.005 nan 8.230 nan 0.000 0.435 122 R N -0.321 120.180 120.500 0.002 0.000 2.115 122 R HA 0.004 4.344 4.340 -0.000 0.000 0.230 122 R C 2.151 178.450 176.300 -0.002 0.000 1.111 122 R CA 1.142 57.246 56.100 0.005 0.000 0.976 122 R CB -0.803 29.508 30.300 0.018 0.000 0.870 122 R HN 0.522 nan 8.270 nan 0.000 0.445 123 A N 0.763 123.580 122.820 -0.005 0.000 1.933 123 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 123 A C 2.214 179.784 177.584 -0.023 0.000 1.175 123 A CA 1.838 53.867 52.037 -0.012 0.000 0.628 123 A CB -0.372 18.619 19.000 -0.015 0.000 0.814 123 A HN 0.241 nan 8.150 nan 0.000 0.444 124 V N -5.027 114.868 119.914 -0.032 0.000 3.307 124 V HA 0.150 4.270 4.120 -0.000 0.000 0.253 124 V C 0.699 176.765 176.094 -0.046 0.000 1.149 124 V CA 0.397 62.669 62.300 -0.046 0.000 1.112 124 V CB -0.647 31.138 31.823 -0.063 0.000 0.777 124 V HN 0.413 nan 8.190 nan 0.000 0.464 125 C N 2.730 122.009 119.300 -0.034 0.000 2.621 125 C HA 0.591 5.051 4.460 -0.000 0.000 0.272 125 C C 0.446 175.429 174.990 -0.011 0.000 1.119 125 C CA -1.186 57.815 59.018 -0.027 0.000 1.593 125 C CB -1.020 26.702 27.740 -0.030 0.000 1.749 125 C HN 0.507 nan 8.230 nan 0.000 0.420 126 R N 1.262 121.757 120.500 -0.008 0.000 2.501 126 R HA 0.340 4.680 4.340 -0.000 0.000 0.319 126 R C 1.437 177.740 176.300 0.006 0.000 0.913 126 R CA 1.399 57.499 56.100 0.000 0.000 1.104 126 R CB -0.286 30.014 30.300 0.001 0.000 0.901 126 R HN 1.044 nan 8.270 nan 0.000 0.407 127 G N 1.652 110.458 108.800 0.010 0.000 2.176 127 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 127 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 127 G C 0.101 175.010 174.900 0.015 0.000 1.024 127 G CA 0.123 45.232 45.100 0.014 0.000 0.755 127 G HN 0.583 nan 8.290 nan 0.000 0.507 128 V N 0.614 120.536 119.914 0.013 0.000 2.637 128 V HA 0.491 4.611 4.120 -0.000 0.000 0.296 128 V C 1.230 177.336 176.094 0.019 0.000 1.046 128 V CA -0.593 61.716 62.300 0.016 0.000 1.066 128 V CB 0.338 32.168 31.823 0.011 0.000 0.968 128 V HN 0.472 nan 8.190 nan 0.000 0.483 129 R N 5.687 126.200 120.500 0.021 0.000 2.570 129 R HA 0.288 4.628 4.340 -0.000 0.000 0.277 129 R C -0.928 175.383 176.300 0.018 0.000 1.039 129 R CA -0.312 55.799 56.100 0.019 0.000 1.065 129 R CB 0.263 30.574 30.300 0.019 0.000 0.964 129 R HN 0.513 nan 8.270 nan 0.000 0.428 130 I N 2.163 122.743 120.570 0.017 0.000 2.382 130 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 130 I C 0.712 176.833 176.117 0.007 0.000 1.007 130 I CA -0.557 60.753 61.300 0.017 0.000 1.142 130 I CB 1.249 39.266 38.000 0.027 0.000 1.289 130 I HN 0.718 nan 8.210 nan 0.000 0.453 131 G N 5.163 113.960 108.800 -0.005 0.000 2.476 131 G HA2 0.656 4.616 3.960 -0.000 0.000 0.286 131 G HA3 0.656 4.616 3.960 -0.000 0.000 0.286 131 G C -0.561 174.324 174.900 -0.025 0.000 1.177 131 G CA -0.500 44.584 45.100 -0.027 0.000 0.870 131 G HN 0.470 nan 8.290 nan 0.000 0.528 132 K N -0.087 120.282 120.400 -0.051 0.000 2.468 132 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 132 K C -1.178 175.371 176.600 -0.085 0.000 0.932 132 K CA -0.469 55.799 56.287 -0.033 0.000 0.794 132 K CB 2.594 35.110 32.500 0.026 0.000 1.241 132 K HN 0.325 nan 8.250 nan 0.000 0.428 133 I N 3.691 124.232 120.570 -0.047 0.000 2.478 133 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 133 I C -1.441 174.673 176.117 -0.005 0.000 1.042 133 I CA -1.000 60.263 61.300 -0.061 0.000 1.067 133 I CB 1.680 39.634 38.000 -0.077 0.000 1.233 133 I HN 0.335 nan 8.210 nan 0.000 0.431 134 L N 8.650 129.894 121.223 0.034 0.000 2.276 134 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 134 L C -1.099 175.788 176.870 0.029 0.000 1.024 134 L CA 0.035 54.913 54.840 0.065 0.000 0.826 134 L CB 0.859 43.006 42.059 0.146 0.000 1.211 134 L HN 0.403 nan 8.230 nan 0.000 0.422 135 I N 4.279 124.851 120.570 0.003 0.000 2.530 135 I HA 0.564 4.734 4.170 -0.000 0.000 0.297 135 I C -0.473 175.638 176.117 -0.010 0.000 1.011 135 I CA -0.083 61.208 61.300 -0.014 0.000 1.107 135 I CB 2.003 39.980 38.000 -0.039 0.000 1.285 135 I HN 0.670 nan 8.210 nan 0.000 0.436 136 Q N 4.320 124.113 119.800 -0.012 0.000 2.315 136 Q HA 0.503 4.843 4.340 -0.000 0.000 0.273 136 Q C -1.178 174.809 176.000 -0.022 0.000 1.053 136 Q CA -0.800 54.996 55.803 -0.013 0.000 0.817 136 Q CB 1.972 30.708 28.738 -0.003 0.000 1.326 136 Q HN 0.441 nan 8.270 nan 0.000 0.423 137 R N 1.993 122.476 120.500 -0.029 0.000 2.340 137 R HA 0.101 4.441 4.340 -0.000 0.000 0.300 137 R C -0.445 175.839 176.300 -0.027 0.000 1.069 137 R CA -0.369 55.709 56.100 -0.037 0.000 0.984 137 R CB 0.590 30.858 30.300 -0.054 0.000 1.003 137 R HN 0.655 nan 8.270 nan 0.000 0.459 138 D N 2.974 123.359 120.400 -0.026 0.000 2.533 138 D HA -0.100 4.540 4.640 -0.000 0.000 0.236 138 D C 0.165 176.455 176.300 -0.016 0.000 1.137 138 D CA 0.505 54.495 54.000 -0.018 0.000 0.867 138 D CB 0.878 41.667 40.800 -0.017 0.000 1.170 138 D HN 0.554 nan 8.370 nan 0.000 0.474 139 E N 1.781 121.976 120.200 -0.008 0.000 2.472 139 E HA -0.082 4.268 4.350 -0.000 0.000 0.200 139 E C 1.134 177.734 176.600 -0.001 0.000 1.046 139 E CA 0.798 57.196 56.400 -0.003 0.000 0.871 139 E CB 0.181 29.882 29.700 0.002 0.000 0.806 139 E HN 0.463 nan 8.360 nan 0.000 0.533 140 T N -0.711 113.841 114.554 -0.004 0.000 3.151 140 T HA -0.009 4.341 4.350 -0.000 0.000 0.239 140 T C 1.955 176.651 174.700 -0.006 0.000 0.979 140 T CA 0.589 62.688 62.100 -0.001 0.000 1.194 140 T CB -0.256 68.611 68.868 -0.002 0.000 0.982 140 T HN 0.002 nan 8.240 nan 0.000 0.428 141 T N 1.462 116.010 114.554 -0.011 0.000 2.962 141 T HA 0.246 4.596 4.350 -0.000 0.000 0.270 141 T C 1.700 176.382 174.700 -0.029 0.000 1.088 141 T CA 1.068 63.158 62.100 -0.017 0.000 1.127 141 T CB -0.486 68.372 68.868 -0.017 0.000 0.883 141 T HN 0.571 nan 8.240 nan 0.000 0.493 142 A N 0.739 123.538 122.820 -0.034 0.000 3.396 142 A HA -0.208 4.112 4.320 -0.000 0.000 0.267 142 A C 0.557 178.101 177.584 -0.068 0.000 1.139 142 A CA 1.527 53.529 52.037 -0.058 0.000 1.115 142 A CB -1.930 17.025 19.000 -0.075 0.000 1.133 142 A HN 0.655 nan 8.150 nan 0.000 0.920 143 E N -0.257 119.913 120.200 -0.050 0.000 2.283 143 E HA 0.681 5.031 4.350 -0.000 0.000 0.267 143 E C -2.878 173.694 176.600 -0.047 0.000 1.045 143 E CA -2.954 53.414 56.400 -0.052 0.000 0.884 143 E CB -0.168 29.504 29.700 -0.045 0.000 1.106 143 E HN 0.270 nan 8.360 nan 0.000 0.408 144 P HA 0.178 nan 4.420 nan 0.000 0.276 144 P C -0.909 176.370 177.300 -0.035 0.000 1.235 144 P CA -0.073 63.000 63.100 -0.045 0.000 0.772 144 P CB 0.574 32.242 31.700 -0.053 0.000 0.871 145 K N 2.693 123.076 120.400 -0.028 0.000 2.422 145 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 145 K C -0.854 175.735 176.600 -0.018 0.000 0.933 145 K CA -1.192 55.083 56.287 -0.021 0.000 0.798 145 K CB 2.310 34.802 32.500 -0.014 0.000 1.238 145 K HN 0.262 nan 8.250 nan 0.000 0.428 146 L N 2.707 123.919 121.223 -0.018 0.000 2.361 146 L HA 0.171 4.511 4.340 -0.000 0.000 0.278 146 L C 0.366 177.240 176.870 0.007 0.000 1.113 146 L CA 0.363 55.193 54.840 -0.017 0.000 0.849 146 L CB 0.231 42.271 42.059 -0.032 0.000 1.155 146 L HN 0.674 nan 8.230 nan 0.000 0.452 147 I N 5.251 125.840 120.570 0.031 0.000 2.810 147 I HA 0.206 4.376 4.170 -0.000 0.000 0.262 147 I C -0.447 175.753 176.117 0.138 0.000 1.131 147 I CA 0.589 61.927 61.300 0.063 0.000 1.453 147 I CB -0.095 37.939 38.000 0.057 0.000 1.161 147 I HN 0.690 nan 8.210 nan 0.000 0.444 148 Y N 1.012 121.297 120.300 -0.025 0.000 2.552 148 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 148 Y C -1.604 174.281 175.900 -0.025 0.000 1.094 148 Y CA -1.420 56.666 58.100 -0.023 0.000 1.028 148 Y CB 1.314 39.761 38.460 -0.021 0.000 1.321 148 Y HN 0.200 nan 8.280 nan 0.000 0.456 149 E N 3.037 122.858 120.200 -0.631 0.000 2.335 149 E HA 0.527 4.877 4.350 -0.000 0.000 0.280 149 E C -2.186 174.013 176.600 -0.669 0.000 0.918 149 E CA -1.026 55.050 56.400 -0.539 0.000 0.765 149 E CB 2.111 31.662 29.700 -0.248 0.000 1.218 149 E HN 0.369 nan 8.360 nan 0.000 0.425 150 K N 3.342 123.434 120.400 -0.513 0.000 2.656 150 K HA 0.526 4.846 4.320 -0.000 0.000 0.241 150 K C -1.821 174.682 176.600 -0.161 0.000 0.967 150 K CA -0.309 55.791 56.287 -0.312 0.000 0.946 150 K CB 0.639 32.978 32.500 -0.269 0.000 1.164 150 K HN 0.709 nan 8.250 nan 0.000 0.459 151 L N 3.186 124.338 121.223 -0.119 0.000 2.283 151 L HA 0.723 5.063 4.340 -0.000 0.000 0.259 151 L C -2.037 174.802 176.870 -0.051 0.000 1.027 151 L CA -2.606 52.187 54.840 -0.077 0.000 0.828 151 L CB 1.564 43.575 42.059 -0.081 0.000 1.380 151 L HN 0.414 nan 8.230 nan 0.000 0.425 152 P HA 0.120 nan 4.420 nan 0.000 0.271 152 P C -0.015 177.271 177.300 -0.022 0.000 1.216 152 P CA -0.068 63.021 63.100 -0.019 0.000 0.776 152 P CB 1.141 32.835 31.700 -0.009 0.000 0.881 153 A N 2.852 125.663 122.820 -0.015 0.000 1.969 153 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 153 A C 1.164 178.740 177.584 -0.014 0.000 1.169 153 A CA 1.673 53.701 52.037 -0.016 0.000 0.635 153 A CB -0.847 18.147 19.000 -0.010 0.000 0.810 153 A HN 0.635 nan 8.150 nan 0.000 0.445 154 D N -0.709 119.687 120.400 -0.007 0.000 2.358 154 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 154 D C 1.107 177.402 176.300 -0.008 0.000 1.123 154 D CA -0.346 53.652 54.000 -0.004 0.000 0.833 154 D CB -0.703 40.102 40.800 0.008 0.000 0.946 154 D HN 0.433 nan 8.370 nan 0.000 0.505 155 I N 1.242 121.802 120.570 -0.017 0.000 2.300 155 I HA -0.379 3.791 4.170 -0.000 0.000 0.252 155 I C 2.347 178.439 176.117 -0.041 0.000 1.119 155 I CA 1.421 62.705 61.300 -0.026 0.000 1.384 155 I CB 0.104 38.081 38.000 -0.037 0.000 1.062 155 I HN 0.099 nan 8.210 nan 0.000 0.426 156 R N 0.631 121.106 120.500 -0.041 0.000 2.159 156 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 156 R C 1.356 177.623 176.300 -0.055 0.000 1.131 156 R CA 1.820 57.888 56.100 -0.053 0.000 0.982 156 R CB -0.495 29.780 30.300 -0.042 0.000 0.868 156 R HN 0.381 nan 8.270 nan 0.000 0.453 157 E N 0.124 120.305 120.200 -0.030 0.000 2.463 157 E HA 0.136 4.486 4.350 -0.000 0.000 0.193 157 E C -0.284 176.317 176.600 0.002 0.000 1.041 157 E CA -0.115 56.276 56.400 -0.016 0.000 0.879 157 E CB 0.501 30.207 29.700 0.010 0.000 0.997 157 E HN 0.325 nan 8.360 nan 0.000 0.478 158 R N -0.703 119.788 120.500 -0.014 0.000 2.875 158 R HA 0.432 4.772 4.340 -0.000 0.000 0.251 158 R C -0.980 175.297 176.300 -0.039 0.000 1.123 158 R CA -0.916 55.211 56.100 0.044 0.000 1.064 158 R CB 0.791 31.132 30.300 0.069 0.000 1.205 158 R HN -0.027 nan 8.270 nan 0.000 0.503 159 W N 0.713 122.008 121.300 -0.009 0.000 2.338 159 W HA 0.344 5.004 4.660 -0.000 0.000 0.307 159 W C -0.540 175.973 176.519 -0.009 0.000 1.167 159 W CA -0.304 57.036 57.345 -0.008 0.000 1.208 159 W CB 1.291 30.747 29.460 -0.007 0.000 1.228 159 W HN 0.092 nan 8.180 nan 0.000 0.499 160 V N 5.830 125.820 119.914 0.128 0.000 2.350 160 V HA 0.193 4.313 4.120 -0.000 0.000 0.276 160 V C 0.031 176.187 176.094 0.103 0.000 1.028 160 V CA -0.896 61.449 62.300 0.076 0.000 0.860 160 V CB 1.036 32.853 31.823 -0.009 0.000 0.990 160 V HN 0.426 nan 8.190 nan 0.000 0.453 161 M N 6.055 125.710 119.600 0.093 0.000 2.261 161 M HA 0.387 4.867 4.480 -0.000 0.000 0.349 161 M C -0.738 175.601 176.300 0.065 0.000 1.305 161 M CA -0.310 55.040 55.300 0.084 0.000 1.240 161 M CB 0.519 33.155 32.600 0.060 0.000 1.394 161 M HN 0.599 nan 8.290 nan 0.000 0.438 162 L N 5.601 126.874 121.223 0.084 0.000 2.319 162 L HA 0.442 4.782 4.340 -0.000 0.000 0.280 162 L C -1.443 175.510 176.870 0.138 0.000 1.099 162 L CA -0.020 54.861 54.840 0.069 0.000 0.828 162 L CB 0.429 42.494 42.059 0.009 0.000 1.150 162 L HN 0.440 nan 8.230 nan 0.000 0.442 163 L N 5.302 126.574 121.223 0.081 0.000 2.287 163 L HA 0.570 4.910 4.340 -0.000 0.000 0.287 163 L C -0.653 176.265 176.870 0.080 0.000 1.022 163 L CA -0.341 54.545 54.840 0.078 0.000 0.814 163 L CB 0.968 43.043 42.059 0.026 0.000 1.217 163 L HN 0.543 nan 8.230 nan 0.000 0.420 164 D N 4.401 124.877 120.400 0.126 0.000 2.333 164 D HA 0.270 4.910 4.640 -0.000 0.000 0.225 164 D C -2.108 174.200 176.300 0.014 0.000 1.345 164 D CA -0.976 53.077 54.000 0.088 0.000 0.971 164 D CB 2.512 43.386 40.800 0.124 0.000 1.451 164 D HN 0.083 nan 8.370 nan 0.000 0.561 165 P HA -0.087 nan 4.420 nan 0.000 0.218 165 P C 0.334 177.476 177.300 -0.263 0.000 1.146 165 P CA 1.211 64.063 63.100 -0.414 0.000 0.820 165 P CB 0.199 31.279 31.700 -1.033 0.000 0.778 166 M N -1.791 117.747 119.600 -0.103 0.000 2.464 166 M HA 0.327 4.807 4.480 -0.000 0.000 0.308 166 M C -0.943 175.403 176.300 0.078 0.000 1.127 166 M CA -0.665 54.631 55.300 -0.007 0.000 0.913 166 M CB 2.585 35.208 32.600 0.038 0.000 1.689 166 M HN -0.241 nan 8.290 nan 0.000 0.445 167 C N 2.409 121.760 119.300 0.084 0.000 2.801 167 C HA 0.746 5.206 4.460 -0.000 0.000 0.296 167 C C 0.887 175.918 174.990 0.068 0.000 1.054 167 C CA -0.092 58.994 59.018 0.113 0.000 1.442 167 C CB -0.527 27.329 27.740 0.194 0.000 1.860 167 C HN 1.037 nan 8.230 nan 0.000 0.459 168 A N 3.182 126.031 122.820 0.049 0.000 1.972 168 A HA 0.166 4.486 4.320 -0.000 0.000 0.219 168 A C 2.032 179.639 177.584 0.037 0.000 1.467 168 A CA 1.411 53.478 52.037 0.050 0.000 0.631 168 A CB -0.866 18.157 19.000 0.038 0.000 1.143 168 A HN 0.985 nan 8.150 nan 0.000 0.502 169 T N -4.272 110.286 114.554 0.006 0.000 3.060 169 T HA 0.444 4.794 4.350 -0.000 0.000 0.249 169 T C 0.960 175.641 174.700 -0.032 0.000 1.079 169 T CA 1.223 63.315 62.100 -0.013 0.000 1.013 169 T CB 0.340 69.171 68.868 -0.062 0.000 0.975 169 T HN 1.997 nan 8.240 nan 0.000 0.518 170 A N -0.082 122.718 122.820 -0.034 0.000 3.021 170 A HA -0.120 4.200 4.320 -0.000 0.000 0.257 170 A C 1.888 179.422 177.584 -0.083 0.000 1.277 170 A CA 1.468 53.469 52.037 -0.060 0.000 1.012 170 A CB -2.500 16.468 19.000 -0.054 0.000 1.147 170 A HN 0.999 nan 8.150 nan 0.000 0.861 171 G N -0.348 108.403 108.800 -0.081 0.000 2.459 171 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.217 171 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.217 171 G C 1.727 176.572 174.900 -0.091 0.000 1.183 171 G CA 1.912 46.960 45.100 -0.086 0.000 0.776 171 G HN 1.196 nan 8.290 nan 0.000 0.552 172 S N 0.187 115.828 115.700 -0.098 0.000 2.343 172 S HA -0.159 4.311 4.470 -0.000 0.000 0.219 172 S C 2.350 176.855 174.600 -0.157 0.000 1.033 172 S CA 1.168 59.304 58.200 -0.106 0.000 1.014 172 S CB -0.928 62.220 63.200 -0.087 0.000 0.915 172 S HN 0.227 nan 8.310 nan 0.000 0.435 173 V N 1.623 121.401 119.914 -0.226 0.000 2.380 173 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 173 V C 2.320 178.224 176.094 -0.317 0.000 1.063 173 V CA 2.039 64.110 62.300 -0.383 0.000 1.055 173 V CB -0.947 30.442 31.823 -0.724 0.000 0.657 173 V HN 0.711 nan 8.190 nan 0.000 0.455 174 C N -0.272 118.917 119.300 -0.185 0.000 2.429 174 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 174 C C 2.622 177.578 174.990 -0.057 0.000 1.262 174 C CA 1.632 60.627 59.018 -0.039 0.000 1.733 174 C CB -1.022 26.763 27.740 0.075 0.000 2.010 174 C HN 0.683 nan 8.230 nan 0.000 0.483 175 K N 1.324 121.677 120.400 -0.079 0.000 2.097 175 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 175 K C 2.049 178.576 176.600 -0.121 0.000 1.050 175 K CA 1.527 57.771 56.287 -0.072 0.000 0.938 175 K CB -0.391 32.070 32.500 -0.064 0.000 0.718 175 K HN 0.378 nan 8.250 nan 0.000 0.442 176 A N 0.493 123.213 122.820 -0.167 0.000 1.908 176 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 176 A C 2.111 179.547 177.584 -0.247 0.000 1.181 176 A CA 1.783 53.705 52.037 -0.192 0.000 0.627 176 A CB -0.650 18.226 19.000 -0.208 0.000 0.818 176 A HN 0.313 nan 8.150 nan 0.000 0.445 177 I N -0.257 120.094 120.570 -0.365 0.000 2.252 177 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 177 I C 2.438 178.303 176.117 -0.420 0.000 1.102 177 I CA 1.692 62.683 61.300 -0.516 0.000 1.385 177 I CB -0.300 37.129 38.000 -0.952 0.000 1.064 177 I HN 0.571 nan 8.210 nan 0.000 0.414 178 E N 0.931 120.954 120.200 -0.294 0.000 2.038 178 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 178 E C 2.394 178.935 176.600 -0.099 0.000 1.000 178 E CA 2.219 58.559 56.400 -0.101 0.000 0.803 178 E CB -0.144 29.563 29.700 0.011 0.000 0.750 178 E HN 0.356 nan 8.360 nan 0.000 0.448 179 V N 0.500 120.349 119.914 -0.109 0.000 2.343 179 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 179 V C 2.259 178.291 176.094 -0.104 0.000 1.051 179 V CA 1.463 63.707 62.300 -0.093 0.000 1.036 179 V CB -0.459 31.312 31.823 -0.087 0.000 0.654 179 V HN 0.265 nan 8.190 nan 0.000 0.451 180 L N -0.063 121.078 121.223 -0.137 0.000 2.013 180 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 180 L C 2.578 179.376 176.870 -0.120 0.000 1.073 180 L CA 2.279 57.038 54.840 -0.134 0.000 0.753 180 L CB -1.396 40.563 42.059 -0.166 0.000 0.890 180 L HN 0.373 nan 8.230 nan 0.000 0.432 181 L N -1.447 119.697 121.223 -0.131 0.000 2.131 181 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 181 L C 2.592 179.426 176.870 -0.060 0.000 1.092 181 L CA 0.850 55.635 54.840 -0.093 0.000 0.759 181 L CB -0.443 41.571 42.059 -0.075 0.000 0.903 181 L HN 0.217 nan 8.230 nan 0.000 0.435 182 R N -0.544 119.923 120.500 -0.056 0.000 2.189 182 R HA -0.093 4.247 4.340 -0.000 0.000 0.218 182 R C 1.955 178.228 176.300 -0.045 0.000 1.074 182 R CA 0.667 56.742 56.100 -0.041 0.000 0.991 182 R CB 0.052 30.330 30.300 -0.038 0.000 0.883 182 R HN 0.164 nan 8.270 nan 0.000 0.457 183 L N -1.610 119.579 121.223 -0.057 0.000 2.270 183 L HA 0.158 4.498 4.340 -0.000 0.000 0.210 183 L C 1.498 178.337 176.870 -0.052 0.000 1.104 183 L CA 1.872 56.679 54.840 -0.055 0.000 0.804 183 L CB -0.067 41.953 42.059 -0.064 0.000 0.937 183 L HN 0.448 nan 8.230 nan 0.000 0.450 184 G N -1.397 107.368 108.800 -0.058 0.000 2.273 184 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.162 184 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.162 184 G C 0.302 175.158 174.900 -0.074 0.000 1.006 184 G CA 0.059 45.125 45.100 -0.057 0.000 0.704 184 G HN 0.268 nan 8.290 nan 0.000 0.487 185 V N 0.226 120.086 119.914 -0.090 0.000 2.843 185 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 185 V C 0.397 176.412 176.094 -0.131 0.000 1.065 185 V CA -0.325 61.904 62.300 -0.118 0.000 1.116 185 V CB 1.078 32.826 31.823 -0.126 0.000 0.968 185 V HN 0.161 nan 8.190 nan 0.000 0.487 186 K N 4.246 124.544 120.400 -0.171 0.000 2.339 186 K HA 0.229 4.549 4.320 -0.000 0.000 0.286 186 K C 1.031 177.528 176.600 -0.171 0.000 1.050 186 K CA 0.645 56.832 56.287 -0.166 0.000 0.956 186 K CB 0.926 33.296 32.500 -0.218 0.000 0.990 186 K HN 0.900 nan 8.250 nan 0.000 0.475 187 E N 2.909 123.045 120.200 -0.107 0.000 2.097 187 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 187 E C 0.920 177.478 176.600 -0.070 0.000 1.000 187 E CA 1.512 57.867 56.400 -0.076 0.000 0.804 187 E CB 0.294 29.998 29.700 0.006 0.000 0.740 187 E HN 0.667 nan 8.360 nan 0.000 0.454 188 E N 0.245 120.396 120.200 -0.080 0.000 2.478 188 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 188 E C 1.305 177.792 176.600 -0.189 0.000 1.046 188 E CA 0.549 56.912 56.400 -0.062 0.000 0.870 188 E CB -0.036 29.637 29.700 -0.045 0.000 0.818 188 E HN 0.272 nan 8.360 nan 0.000 0.527 189 R N 0.603 120.887 120.500 -0.360 0.000 2.334 189 R HA 0.339 4.679 4.340 -0.000 0.000 0.216 189 R C 0.507 176.666 176.300 -0.235 0.000 0.905 189 R CA -0.065 55.623 56.100 -0.687 0.000 1.064 189 R CB 0.393 30.125 30.300 -0.946 0.000 1.046 189 R HN 0.189 nan 8.270 nan 0.000 0.508 190 I N 1.819 122.333 120.570 -0.092 0.000 2.365 190 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 190 I C 0.040 176.218 176.117 0.102 0.000 1.004 190 I CA -0.381 60.915 61.300 -0.007 0.000 1.311 190 I CB 1.284 39.238 38.000 -0.076 0.000 1.401 190 I HN -0.165 nan 8.210 nan 0.000 0.491 191 I N 7.177 127.838 120.570 0.152 0.000 2.428 191 I HA 0.150 4.320 4.170 -0.000 0.000 0.279 191 I C -0.509 175.724 176.117 0.194 0.000 1.040 191 I CA -0.508 60.902 61.300 0.184 0.000 1.171 191 I CB 0.849 38.963 38.000 0.191 0.000 1.312 191 I HN 0.385 nan 8.210 nan 0.000 0.470 192 F N 8.560 128.509 119.950 -0.001 0.000 2.462 192 F HA 0.288 4.815 4.527 -0.000 0.000 0.360 192 F C -0.102 175.682 175.800 -0.025 0.000 1.134 192 F CA -0.667 57.309 58.000 -0.040 0.000 1.148 192 F CB 0.358 39.305 39.000 -0.088 0.000 1.147 192 F HN 0.031 nan 8.300 nan 0.000 0.550 193 V N 7.712 127.639 119.914 0.021 0.000 2.408 193 V HA 0.254 4.374 4.120 -0.000 0.000 0.267 193 V C 0.165 176.049 176.094 -0.350 0.000 1.047 193 V CA -0.578 61.615 62.300 -0.178 0.000 0.937 193 V CB 0.720 32.515 31.823 -0.047 0.000 0.999 193 V HN 0.805 nan 8.190 nan 0.000 0.472 194 N N 4.068 122.472 118.700 -0.493 0.000 2.284 194 N HA 0.493 5.233 4.740 -0.000 0.000 0.289 194 N C 0.246 175.591 175.510 -0.275 0.000 1.179 194 N CA -0.658 52.123 53.050 -0.449 0.000 0.774 194 N CB 2.708 40.730 38.487 -0.774 0.000 1.548 194 N HN 0.408 nan 8.380 nan 0.000 0.473 195 I N 0.647 121.080 120.570 -0.229 0.000 2.499 195 I HA 0.194 4.364 4.170 -0.000 0.000 0.243 195 I C 0.533 176.581 176.117 -0.115 0.000 1.085 195 I CA 0.385 61.583 61.300 -0.171 0.000 1.422 195 I CB 0.336 38.208 38.000 -0.213 0.000 1.165 195 I HN 0.313 nan 8.210 nan 0.000 0.440 196 L N 0.981 122.143 121.223 -0.102 0.000 2.386 196 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 196 L C -1.061 175.793 176.870 -0.026 0.000 0.993 196 L CA -0.398 54.419 54.840 -0.037 0.000 0.819 196 L CB 1.926 43.994 42.059 0.016 0.000 1.294 196 L HN 0.061 nan 8.230 nan 0.000 0.414 197 A N 3.415 126.230 122.820 -0.008 0.000 2.479 197 A HA 0.946 5.266 4.320 -0.000 0.000 0.296 197 A C -1.300 176.306 177.584 0.035 0.000 1.121 197 A CA -0.378 51.666 52.037 0.011 0.000 0.743 197 A CB 1.907 20.901 19.000 -0.011 0.000 1.323 197 A HN 0.814 nan 8.150 nan 0.000 0.415 198 A N 0.903 123.750 122.820 0.045 0.000 2.355 198 A HA 0.751 5.071 4.320 -0.000 0.000 0.317 198 A C -2.149 175.465 177.584 0.049 0.000 1.094 198 A CA -1.780 50.290 52.037 0.054 0.000 0.764 198 A CB 0.857 19.896 19.000 0.065 0.000 1.230 198 A HN 0.419 nan 8.150 nan 0.000 0.448 199 P HA -0.322 nan 4.420 nan 0.000 0.217 199 P C 1.520 178.855 177.300 0.057 0.000 1.158 199 P CA 2.190 65.332 63.100 0.070 0.000 0.887 199 P CB 0.100 31.854 31.700 0.090 0.000 0.792 200 Q N -0.965 118.871 119.800 0.060 0.000 2.167 200 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 200 Q C 2.190 178.203 176.000 0.021 0.000 0.970 200 Q CA 1.850 57.685 55.803 0.054 0.000 0.855 200 Q CB -1.502 27.273 28.738 0.061 0.000 0.911 200 Q HN 0.182 nan 8.270 nan 0.000 0.438 201 G N 2.310 111.121 108.800 0.018 0.000 2.421 201 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 201 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 201 G C 1.555 176.433 174.900 -0.036 0.000 1.171 201 G CA 1.001 46.103 45.100 0.003 0.000 0.775 201 G HN 0.323 nan 8.290 nan 0.000 0.543 202 I N 0.436 120.977 120.570 -0.048 0.000 2.127 202 I HA -0.177 3.993 4.170 -0.000 0.000 0.241 202 I C 2.705 178.665 176.117 -0.262 0.000 1.075 202 I CA 1.368 62.592 61.300 -0.127 0.000 1.334 202 I CB -0.610 37.300 38.000 -0.150 0.000 1.040 202 I HN 0.249 nan 8.210 nan 0.000 0.405 203 E N 0.848 120.913 120.200 -0.225 0.000 2.049 203 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 203 E C 2.354 178.956 176.600 0.003 0.000 1.007 203 E CA 1.616 57.960 56.400 -0.093 0.000 0.809 203 E CB -0.200 29.567 29.700 0.111 0.000 0.749 203 E HN 0.361 nan 8.360 nan 0.000 0.450 204 R N 0.537 121.028 120.500 -0.014 0.000 2.083 204 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 204 R C 2.421 178.683 176.300 -0.064 0.000 1.137 204 R CA 1.545 57.632 56.100 -0.022 0.000 0.951 204 R CB -0.265 30.018 30.300 -0.028 0.000 0.851 204 R HN 0.027 nan 8.270 nan 0.000 0.434 205 V N 0.705 120.539 119.914 -0.133 0.000 2.282 205 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 205 V C 2.126 178.064 176.094 -0.260 0.000 1.057 205 V CA 2.021 64.179 62.300 -0.235 0.000 1.032 205 V CB -0.651 30.884 31.823 -0.480 0.000 0.645 205 V HN 0.251 nan 8.190 nan 0.000 0.447 206 F N 1.141 121.068 119.950 -0.038 0.000 2.234 206 F HA -0.103 4.424 4.527 0.000 0.000 0.299 206 F C 2.340 178.177 175.800 0.062 0.000 1.087 206 F CA 1.542 59.557 58.000 0.025 0.000 1.340 206 F CB -0.718 38.278 39.000 -0.007 0.000 1.031 206 F HN 0.248 nan 8.300 nan 0.000 0.500 207 K N 0.124 120.626 120.400 0.170 0.000 2.026 207 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 207 K C 1.836 178.413 176.600 -0.037 0.000 1.048 207 K CA 1.862 58.203 56.287 0.090 0.000 0.929 207 K CB -0.620 31.911 32.500 0.053 0.000 0.713 207 K HN 0.221 nan 8.250 nan 0.000 0.439 208 E N -0.336 119.759 120.200 -0.175 0.000 2.076 208 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 208 E C -0.384 175.787 176.600 -0.714 0.000 0.979 208 E CA 0.664 56.754 56.400 -0.517 0.000 0.807 208 E CB 0.314 29.576 29.700 -0.729 0.000 0.761 208 E HN 0.315 nan 8.360 nan 0.000 0.454 209 Y N -0.777 119.507 120.300 -0.027 0.000 2.535 209 Y HA 0.233 4.783 4.550 -0.000 0.000 0.341 209 Y C -2.094 173.851 175.900 0.075 0.000 1.041 209 Y CA -2.162 55.928 58.100 -0.018 0.000 1.307 209 Y CB 1.491 39.896 38.460 -0.091 0.000 1.095 209 Y HN 0.022 nan 8.280 nan 0.000 0.534 210 P HA -0.051 nan 4.420 nan 0.000 0.224 210 P C 0.907 178.428 177.300 0.368 0.000 1.157 210 P CA 0.940 64.281 63.100 0.402 0.000 0.799 210 P CB 0.592 32.434 31.700 0.235 0.000 0.809 211 K N 0.378 120.927 120.400 0.249 0.000 2.458 211 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 211 K C 0.878 177.595 176.600 0.194 0.000 1.024 211 K CA -0.214 56.188 56.287 0.192 0.000 1.108 211 K CB -0.689 31.880 32.500 0.114 0.000 0.846 211 K HN 0.182 nan 8.250 nan 0.000 0.518 212 V N -0.982 119.079 119.914 0.245 0.000 2.997 212 V HA 0.550 4.669 4.120 -0.000 0.000 0.311 212 V C 0.050 176.333 176.094 0.315 0.000 1.066 212 V CA -1.179 61.231 62.300 0.183 0.000 1.039 212 V CB 1.551 33.403 31.823 0.048 0.000 1.081 212 V HN -0.066 nan 8.190 nan 0.000 0.467 213 R N 2.514 123.166 120.500 0.254 0.000 2.589 213 R HA 0.772 5.112 4.340 -0.000 0.000 0.293 213 R C -0.828 175.624 176.300 0.254 0.000 0.963 213 R CA -0.905 55.362 56.100 0.278 0.000 0.905 213 R CB 1.518 31.954 30.300 0.228 0.000 1.144 213 R HN 1.060 nan 8.270 nan 0.000 0.459 214 M N 4.167 123.916 119.600 0.249 0.000 2.213 214 M HA 0.478 4.958 4.480 -0.000 0.000 0.286 214 M C -1.675 174.632 176.300 0.011 0.000 1.008 214 M CA -0.762 54.599 55.300 0.101 0.000 0.937 214 M CB 1.844 34.537 32.600 0.155 0.000 1.600 214 M HN 0.313 nan 8.290 nan 0.000 0.450 215 V N 3.245 123.099 119.914 -0.100 0.000 2.555 215 V HA 0.831 4.951 4.120 -0.000 0.000 0.302 215 V C -0.226 175.762 176.094 -0.176 0.000 1.038 215 V CA -0.400 61.848 62.300 -0.087 0.000 0.887 215 V CB 1.840 33.630 31.823 -0.055 0.000 0.991 215 V HN 0.929 nan 8.190 nan 0.000 0.434 216 T N 2.166 116.644 114.554 -0.127 0.000 2.792 216 T HA 0.677 5.027 4.350 -0.000 0.000 0.303 216 T C 0.494 175.141 174.700 -0.089 0.000 1.310 216 T CA 0.470 62.480 62.100 -0.151 0.000 1.007 216 T CB 2.050 70.819 68.868 -0.165 0.000 1.335 216 T HN 0.742 nan 8.240 nan 0.000 0.504 217 A N 1.056 123.825 122.820 -0.085 0.000 2.035 217 A HA 0.840 5.160 4.320 -0.000 0.000 0.208 217 A C 0.951 178.516 177.584 -0.032 0.000 1.206 217 A CA 0.860 52.866 52.037 -0.052 0.000 0.773 217 A CB -0.206 18.763 19.000 -0.052 0.000 0.878 217 A HN 1.350 nan 8.150 nan 0.000 0.469 218 A N -0.987 121.814 122.820 -0.031 0.000 2.539 218 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 218 A C -1.373 176.209 177.584 -0.003 0.000 1.073 218 A CA -0.372 51.660 52.037 -0.009 0.000 0.700 218 A CB 1.449 20.452 19.000 0.004 0.000 1.296 218 A HN 0.427 nan 8.150 nan 0.000 0.405 219 V N 2.219 122.141 119.914 0.013 0.000 2.444 219 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 219 V C -0.776 175.338 176.094 0.034 0.000 1.022 219 V CA -0.514 61.800 62.300 0.025 0.000 0.850 219 V CB 1.570 33.414 31.823 0.036 0.000 0.992 219 V HN 0.962 nan 8.190 nan 0.000 0.426 220 D N 1.536 121.960 120.400 0.041 0.000 2.432 220 D HA 0.381 5.021 4.640 -0.000 0.000 0.258 220 D C 0.962 177.292 176.300 0.049 0.000 1.146 220 D CA -0.416 53.612 54.000 0.047 0.000 1.015 220 D CB 1.543 42.377 40.800 0.056 0.000 1.107 220 D HN 0.477 nan 8.370 nan 0.000 0.529 221 I N 0.107 120.705 120.570 0.047 0.000 2.060 221 I HA -0.075 4.095 4.170 -0.000 0.000 0.233 221 I C 0.600 176.747 176.117 0.051 0.000 1.054 221 I CA 1.212 62.540 61.300 0.046 0.000 1.318 221 I CB -0.172 37.851 38.000 0.039 0.000 1.054 221 I HN 0.516 nan 8.210 nan 0.000 0.395 222 C N -1.205 118.127 119.300 0.052 0.000 3.285 222 C HA 0.739 5.199 4.460 -0.000 0.000 0.320 222 C C -0.357 174.672 174.990 0.064 0.000 1.411 222 C CA -1.356 57.694 59.018 0.055 0.000 1.429 222 C CB 0.361 28.128 27.740 0.045 0.000 1.812 222 C HN 0.572 nan 8.230 nan 0.000 0.454 223 L N 2.555 123.818 121.223 0.066 0.000 2.416 223 L HA 0.529 4.869 4.340 -0.000 0.000 0.262 223 L C 0.517 177.417 176.870 0.050 0.000 1.093 223 L CA 0.303 55.191 54.840 0.079 0.000 0.801 223 L CB 0.999 43.116 42.059 0.097 0.000 1.191 223 L HN 1.093 nan 8.230 nan 0.000 0.459 224 N N -1.434 117.299 118.700 0.054 0.000 2.604 224 N HA 0.157 4.897 4.740 -0.000 0.000 0.297 224 N C 0.569 176.010 175.510 -0.115 0.000 1.266 224 N CA -0.341 52.714 53.050 0.008 0.000 0.961 224 N CB 0.915 39.438 38.487 0.060 0.000 1.166 224 N HN 0.408 nan 8.380 nan 0.000 0.601 225 S N -1.032 114.595 115.700 -0.121 0.000 2.400 225 S HA -0.079 4.391 4.470 -0.000 0.000 0.232 225 S C 1.545 175.905 174.600 -0.400 0.000 1.025 225 S CA 0.889 58.951 58.200 -0.231 0.000 0.993 225 S CB -0.519 62.612 63.200 -0.115 0.000 0.808 225 S HN 0.437 nan 8.310 nan 0.000 0.478 226 R N -0.202 120.191 120.500 -0.179 0.000 2.334 226 R HA 0.100 4.440 4.340 -0.000 0.000 0.220 226 R C -0.544 175.746 176.300 -0.017 0.000 0.917 226 R CA -0.050 56.030 56.100 -0.035 0.000 1.073 226 R CB -0.753 29.714 30.300 0.279 0.000 1.056 226 R HN 0.575 nan 8.270 nan 0.000 0.506 227 Y N -3.045 117.258 120.300 0.006 0.000 4.490 227 Y HA -0.320 4.230 4.550 -0.000 0.000 0.233 227 Y C -0.558 175.268 175.900 -0.122 0.000 1.101 227 Y CA 0.231 58.293 58.100 -0.064 0.000 2.010 227 Y CB -2.948 35.448 38.460 -0.107 0.000 1.622 227 Y HN 0.035 nan 8.280 nan 0.000 0.675 228 Y N 0.571 120.933 120.300 0.103 0.000 2.308 228 Y HA 0.464 5.014 4.550 -0.000 0.000 0.329 228 Y C 1.179 177.124 175.900 0.075 0.000 1.111 228 Y CA -1.302 56.853 58.100 0.092 0.000 1.179 228 Y CB 0.584 39.085 38.460 0.069 0.000 1.201 228 Y HN -0.034 nan 8.280 nan 0.000 0.483 229 I N 4.132 124.856 120.570 0.256 0.000 2.692 229 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 229 I C -0.526 175.681 176.117 0.151 0.000 1.159 229 I CA 0.017 61.418 61.300 0.168 0.000 1.423 229 I CB 0.206 38.295 38.000 0.148 0.000 1.380 229 I HN 0.212 nan 8.210 nan 0.000 0.580 230 V N 6.408 126.385 119.914 0.105 0.000 2.841 230 V HA 0.239 4.359 4.120 -0.000 0.000 0.310 230 V C -1.788 174.344 176.094 0.063 0.000 1.090 230 V CA -1.128 61.220 62.300 0.079 0.000 0.930 230 V CB 1.750 33.612 31.823 0.065 0.000 1.014 230 V HN 0.569 nan 8.190 nan 0.000 0.425 231 P HA 0.019 nan 4.420 nan 0.000 0.225 231 P C 0.944 178.282 177.300 0.064 0.000 1.148 231 P CA 1.642 64.772 63.100 0.050 0.000 0.779 231 P CB 0.089 31.812 31.700 0.039 0.000 0.780 232 G N 0.528 109.377 108.800 0.081 0.000 2.622 232 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.272 232 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.272 232 G C 0.390 175.361 174.900 0.118 0.000 1.308 232 G CA 0.176 45.342 45.100 0.109 0.000 0.919 232 G HN 0.364 nan 8.290 nan 0.000 0.565 233 I N 0.099 120.767 120.570 0.163 0.000 4.624 233 I HA 0.530 4.700 4.170 -0.000 0.000 0.327 233 I C 1.412 177.634 176.117 0.175 0.000 1.295 233 I CA 1.887 63.310 61.300 0.204 0.000 1.267 233 I CB 0.296 38.492 38.000 0.326 0.000 1.249 233 I HN 2.189 nan 8.210 nan 0.000 0.440 234 G N 0.858 109.742 108.800 0.141 0.000 2.451 234 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.208 234 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.208 234 G C -0.853 174.150 174.900 0.171 0.000 1.248 234 G CA -0.082 45.037 45.100 0.032 0.000 0.989 234 G HN 0.184 nan 8.290 nan 0.000 0.559 235 D N 0.425 120.897 120.400 0.119 0.000 2.365 235 D HA 0.380 5.020 4.640 -0.000 0.000 0.237 235 D C 1.229 177.666 176.300 0.230 0.000 1.190 235 D CA -0.298 53.856 54.000 0.257 0.000 0.867 235 D CB 0.468 41.402 40.800 0.224 0.000 1.050 235 D HN 0.267 nan 8.370 nan 0.000 0.491 236 F N 3.735 123.797 119.950 0.187 0.000 2.046 236 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 236 F C 2.300 178.224 175.800 0.207 0.000 1.123 236 F CA 2.238 60.368 58.000 0.217 0.000 1.199 236 F CB -0.328 38.798 39.000 0.211 0.000 0.972 236 F HN 0.500 nan 8.300 nan 0.000 0.474 237 G N -0.706 108.387 108.800 0.488 0.000 2.469 237 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 237 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 237 G C 1.272 176.377 174.900 0.341 0.000 1.136 237 G CA 1.275 46.663 45.100 0.479 0.000 0.759 237 G HN 0.345 nan 8.290 nan 0.000 0.562 238 D N -0.150 120.359 120.400 0.182 0.000 2.183 238 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 238 D C 2.735 178.995 176.300 -0.067 0.000 0.969 238 D CA 0.470 54.520 54.000 0.084 0.000 0.842 238 D CB -0.070 40.758 40.800 0.047 0.000 0.957 238 D HN 0.267 nan 8.370 nan 0.000 0.484 239 R N -1.001 119.349 120.500 -0.250 0.000 2.127 239 R HA -0.039 4.301 4.340 -0.000 0.000 0.217 239 R C 1.952 177.787 176.300 -0.774 0.000 1.074 239 R CA 0.427 56.117 56.100 -0.683 0.000 0.991 239 R CB -0.192 29.430 30.300 -1.130 0.000 0.895 239 R HN 0.263 nan 8.270 nan 0.000 0.450 240 Y N -0.097 119.848 120.300 -0.592 0.000 2.243 240 Y HA -0.106 4.444 4.550 -0.000 0.000 0.293 240 Y C 1.442 177.067 175.900 -0.459 0.000 1.124 240 Y CA 1.417 59.263 58.100 -0.423 0.000 1.159 240 Y CB 0.093 38.296 38.460 -0.429 0.000 1.008 240 Y HN -0.138 nan 8.280 nan 0.000 0.527 241 F N -0.513 119.477 119.950 0.068 0.000 2.619 241 F HA 0.269 4.796 4.527 0.000 0.000 0.293 241 F C 1.895 177.667 175.800 -0.047 0.000 1.119 241 F CA 0.895 58.916 58.000 0.034 0.000 1.445 241 F CB -0.128 38.943 39.000 0.118 0.000 1.119 241 F HN 0.075 nan 8.300 nan 0.000 0.573 242 G N 0.497 109.321 108.800 0.040 0.000 2.165 242 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 242 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 242 G C 0.581 175.494 174.900 0.022 0.000 1.035 242 G CA 0.456 45.546 45.100 -0.016 0.000 0.744 242 G HN 0.391 nan 8.290 nan 0.000 0.501 243 T N -1.950 112.636 114.554 0.054 0.000 3.264 243 T HA 0.632 4.982 4.350 -0.000 0.000 0.257 243 T C 1.437 176.147 174.700 0.017 0.000 0.976 243 T CA -0.325 61.800 62.100 0.042 0.000 0.908 243 T CB 0.338 69.245 68.868 0.065 0.000 1.082 243 T HN 0.236 nan 8.240 nan 0.000 0.567 244 M N 0.000 119.592 119.600 -0.013 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 244 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411