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 3abw_1_B DATA FIRST_RESID 18 DATA SEQUENCE EVTQRELFEF VLNDPLLASS LYINIALAGL SILLFVFMTR GLDDPRAKLI DATA SEQUENCE AVSTILVPVV SIASYTGLAS GLTISVLEMP AGHFAEGSSV MLGGEEVDGV DATA SEQUENCE VTMWGRYLTW ALSTPMILLA LGLLAGSNAT KLFTAITFDI AMCVTGLAAA DATA SEQUENCE LTTSSHLMRW FWYAISCACF IVVLYILLVE WAQDAKAAGT ADIFSTLKLL DATA SEQUENCE TVVMWLGYPI VWALGVEGVA VLPVGYTSWA YSALDIVAKY IFAFLLLNYL DATA SEQUENCE TSNEGVVSG 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.600 176.600 0.001 0.000 1.382 18 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 18 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 19 V N 3.343 123.255 119.914 -0.003 0.000 2.529 19 V HA 0.155 4.314 4.120 0.064 0.000 0.292 19 V C 0.565 176.668 176.094 0.014 0.000 1.028 19 V CA 0.814 63.114 62.300 0.000 0.000 1.074 19 V CB 0.939 32.751 31.823 -0.018 0.000 0.958 19 V HN 0.190 nan 8.190 nan 0.000 0.481 20 T N 4.376 118.944 114.554 0.024 0.000 2.882 20 T HA 0.095 4.483 4.350 0.064 0.000 0.287 20 T C 1.045 175.773 174.700 0.046 0.000 1.014 20 T CA -0.171 61.948 62.100 0.032 0.000 1.049 20 T CB 1.320 70.209 68.868 0.034 0.000 1.001 20 T HN 0.815 nan 8.240 nan 0.000 0.525 21 Q N 1.201 121.026 119.800 0.042 0.000 2.084 21 Q HA -0.153 4.226 4.340 0.064 0.000 0.202 21 Q C 2.361 178.418 176.000 0.095 0.000 0.978 21 Q CA 1.410 57.243 55.803 0.050 0.000 0.844 21 Q CB -0.007 28.742 28.738 0.017 0.000 0.898 21 Q HN 0.539 nan 8.270 nan 0.000 0.426 22 R N 0.330 120.879 120.500 0.081 0.000 2.096 22 R HA -0.171 4.208 4.340 0.064 0.000 0.235 22 R C 1.769 178.206 176.300 0.229 0.000 1.127 22 R CA 1.812 58.000 56.100 0.147 0.000 0.968 22 R CB -0.000 30.351 30.300 0.085 0.000 0.861 22 R HN 0.326 nan 8.270 nan 0.000 0.440 23 E N -0.072 120.216 120.200 0.146 0.000 2.110 23 E HA -0.177 4.211 4.350 0.064 0.000 0.193 23 E C 1.740 178.442 176.600 0.169 0.000 0.988 23 E CA 0.873 57.355 56.400 0.137 0.000 0.804 23 E CB 0.067 29.815 29.700 0.080 0.000 0.745 23 E HN 0.196 nan 8.360 nan 0.000 0.458 24 L N -0.217 121.099 121.223 0.156 0.000 2.109 24 L HA -0.078 4.301 4.340 0.064 0.000 0.207 24 L C 2.002 179.017 176.870 0.241 0.000 1.086 24 L CA 1.332 56.271 54.840 0.165 0.000 0.760 24 L CB -0.786 41.323 42.059 0.082 0.000 0.910 24 L HN 0.153 nan 8.230 nan 0.000 0.437 25 F N 0.624 120.626 119.950 0.085 0.000 2.171 25 F HA -0.191 4.374 4.527 0.063 0.000 0.300 25 F C 2.245 178.107 175.800 0.103 0.000 1.090 25 F CA 1.520 59.570 58.000 0.084 0.000 1.293 25 F CB 0.063 39.097 39.000 0.056 0.000 1.013 25 F HN 0.171 nan 8.300 nan 0.000 0.486 26 E N -0.394 119.834 120.200 0.046 0.000 2.158 26 E HA -0.157 4.231 4.350 0.064 0.000 0.191 26 E C 1.973 178.551 176.600 -0.037 0.000 0.982 26 E CA 1.032 57.382 56.400 -0.082 0.000 0.823 26 E CB -0.388 29.357 29.700 0.075 0.000 0.766 26 E HN 0.559 nan 8.360 nan 0.000 0.468 27 F N 1.253 121.172 119.950 -0.052 0.000 2.134 27 F HA -0.250 4.315 4.527 0.063 0.000 0.299 27 F C 2.021 177.789 175.800 -0.053 0.000 1.097 27 F CA 1.092 59.071 58.000 -0.035 0.000 1.264 27 F CB -0.065 38.931 39.000 -0.007 0.000 1.001 27 F HN -0.199 nan 8.300 nan 0.000 0.479 28 V N 1.255 121.140 119.914 -0.048 0.000 2.233 28 V HA -0.254 3.904 4.120 0.064 0.000 0.247 28 V C 1.655 177.628 176.094 -0.201 0.000 1.050 28 V CA 1.345 63.575 62.300 -0.117 0.000 1.010 28 V CB -0.766 31.059 31.823 0.004 0.000 0.637 28 V HN 0.129 nan 8.190 nan 0.000 0.444 29 L N 0.538 121.609 121.223 -0.252 0.000 2.473 29 L HA 0.120 4.498 4.340 0.064 0.000 0.265 29 L C 1.411 178.136 176.870 -0.242 0.000 1.243 29 L CA 0.399 55.072 54.840 -0.278 0.000 0.822 29 L CB -0.191 41.629 42.059 -0.399 0.000 1.101 29 L HN 0.397 nan 8.230 nan 0.000 0.507 30 N N -1.100 117.482 118.700 -0.197 0.000 2.951 30 N HA -0.199 4.579 4.740 0.064 0.000 0.213 30 N C -0.231 175.168 175.510 -0.185 0.000 0.877 30 N CA 1.549 54.499 53.050 -0.166 0.000 1.042 30 N CB -1.109 37.287 38.487 -0.152 0.000 1.005 30 N HN 0.737 nan 8.380 nan 0.000 0.604 31 D N -0.016 120.246 120.400 -0.229 0.000 2.438 31 D HA 0.382 5.060 4.640 0.064 0.000 0.257 31 D C -1.880 174.351 176.300 -0.115 0.000 1.148 31 D CA -2.036 51.837 54.000 -0.211 0.000 0.902 31 D CB 1.258 41.830 40.800 -0.379 0.000 1.062 31 D HN -0.072 nan 8.370 nan 0.000 0.518 32 P HA -0.167 nan 4.420 nan 0.000 0.216 32 P C 1.766 179.113 177.300 0.078 0.000 1.154 32 P CA 0.974 64.069 63.100 -0.008 0.000 0.865 32 P CB 0.442 32.136 31.700 -0.009 0.000 0.789 33 L N -1.838 119.443 121.223 0.096 0.000 1.976 33 L HA -0.190 4.189 4.340 0.064 0.000 0.209 33 L C 2.397 179.380 176.870 0.188 0.000 1.071 33 L CA 1.211 56.204 54.840 0.254 0.000 0.746 33 L CB -1.111 41.048 42.059 0.168 0.000 0.890 33 L HN -0.002 nan 8.230 nan 0.000 0.432 34 L N 0.037 121.283 121.223 0.037 0.000 2.012 34 L HA -0.187 4.191 4.340 0.064 0.000 0.210 34 L C 2.602 179.433 176.870 -0.064 0.000 1.073 34 L CA 2.149 56.962 54.840 -0.045 0.000 0.748 34 L CB -0.875 41.139 42.059 -0.074 0.000 0.891 34 L HN 0.197 nan 8.230 nan 0.000 0.431 35 A N -0.999 121.811 122.820 -0.016 0.000 1.877 35 A HA -0.225 4.134 4.320 0.064 0.000 0.216 35 A C 2.463 180.118 177.584 0.119 0.000 1.186 35 A CA 2.289 54.377 52.037 0.086 0.000 0.620 35 A CB -1.160 17.832 19.000 -0.013 0.000 0.822 35 A HN 0.661 nan 8.150 nan 0.000 0.443 36 S N 0.649 116.393 115.700 0.074 0.000 2.382 36 S HA -0.197 4.311 4.470 0.064 0.000 0.228 36 S C 2.131 176.573 174.600 -0.264 0.000 1.027 36 S CA 1.811 60.083 58.200 0.119 0.000 0.991 36 S CB -1.046 62.408 63.200 0.424 0.000 0.823 36 S HN 0.988 nan 8.310 nan 0.000 0.469 37 S N 1.695 116.916 115.700 -0.798 0.000 2.399 37 S HA 0.001 4.509 4.470 0.064 0.000 0.231 37 S C 1.686 175.901 174.600 -0.641 0.000 1.022 37 S CA 0.997 58.309 58.200 -1.481 0.000 0.983 37 S CB -0.549 61.840 63.200 -1.351 0.000 0.803 37 S HN 0.347 nan 8.310 nan 0.000 0.480 38 L N -0.245 120.791 121.223 -0.313 0.000 2.189 38 L HA 0.350 4.728 4.340 0.064 0.000 0.199 38 L C 2.328 179.028 176.870 -0.283 0.000 1.074 38 L CA 1.242 55.977 54.840 -0.176 0.000 0.783 38 L CB -1.473 40.503 42.059 -0.138 0.000 0.955 38 L HN 0.242 nan 8.230 nan 0.000 0.460 39 Y N -0.891 119.325 120.300 -0.140 0.000 2.352 39 Y HA -0.143 4.446 4.550 0.064 0.000 0.292 39 Y C 2.403 178.222 175.900 -0.134 0.000 1.136 39 Y CA 0.604 58.642 58.100 -0.104 0.000 1.227 39 Y CB -0.221 38.199 38.460 -0.066 0.000 0.991 39 Y HN 0.054 nan 8.280 nan 0.000 0.545 40 I N 0.050 120.596 120.570 -0.038 0.000 2.315 40 I HA -0.278 3.930 4.170 0.064 0.000 0.248 40 I C 1.517 177.539 176.117 -0.158 0.000 1.117 40 I CA 1.451 62.721 61.300 -0.050 0.000 1.404 40 I CB -1.138 36.875 38.000 0.021 0.000 1.071 40 I HN 0.369 nan 8.210 nan 0.000 0.419 41 N N 0.352 118.839 118.700 -0.355 0.000 2.416 41 N HA 0.037 4.815 4.740 0.064 0.000 0.177 41 N C 1.954 177.235 175.510 -0.382 0.000 1.036 41 N CA 0.293 53.058 53.050 -0.475 0.000 0.901 41 N CB 0.348 38.165 38.487 -1.118 0.000 0.976 41 N HN 0.266 nan 8.380 nan 0.000 0.444 42 I N 0.988 121.387 120.570 -0.285 0.000 2.252 42 I HA -0.193 4.015 4.170 0.064 0.000 0.245 42 I C 2.451 178.497 176.117 -0.119 0.000 1.102 42 I CA 0.652 61.872 61.300 -0.135 0.000 1.385 42 I CB -0.211 37.727 38.000 -0.103 0.000 1.064 42 I HN 0.132 nan 8.210 nan 0.000 0.414 43 A N 0.888 123.643 122.820 -0.108 0.000 1.873 43 A HA -0.120 4.238 4.320 0.064 0.000 0.215 43 A C 2.281 179.764 177.584 -0.169 0.000 1.186 43 A CA 1.228 53.206 52.037 -0.097 0.000 0.616 43 A CB -0.748 18.220 19.000 -0.053 0.000 0.823 43 A HN 0.345 nan 8.150 nan 0.000 0.442 44 L N -0.850 120.238 121.223 -0.225 0.000 2.056 44 L HA -0.162 4.217 4.340 0.064 0.000 0.207 44 L C 3.096 179.601 176.870 -0.609 0.000 1.078 44 L CA 0.996 55.623 54.840 -0.355 0.000 0.749 44 L CB -0.530 41.348 42.059 -0.302 0.000 0.901 44 L HN 0.449 nan 8.230 nan 0.000 0.433 45 A N 0.262 122.724 122.820 -0.597 0.000 1.898 45 A HA -0.110 4.249 4.320 0.064 0.000 0.216 45 A C 2.381 179.803 177.584 -0.270 0.000 1.181 45 A CA 1.675 53.407 52.037 -0.507 0.000 0.620 45 A CB -1.163 17.778 19.000 -0.098 0.000 0.819 45 A HN 0.435 nan 8.150 nan 0.000 0.442 46 G N -0.356 108.328 108.800 -0.194 0.000 2.408 46 G HA2 -0.112 3.886 3.960 0.064 0.000 0.217 46 G HA3 -0.112 3.886 3.960 0.064 0.000 0.217 46 G C 1.533 176.331 174.900 -0.170 0.000 1.150 46 G CA 0.958 45.979 45.100 -0.131 0.000 0.776 46 G HN 0.425 nan 8.290 nan 0.000 0.542 47 L N 0.663 121.754 121.223 -0.221 0.000 2.156 47 L HA -0.031 4.347 4.340 0.064 0.000 0.208 47 L C 3.158 179.820 176.870 -0.347 0.000 1.095 47 L CA 0.849 55.551 54.840 -0.230 0.000 0.770 47 L CB -0.262 41.673 42.059 -0.207 0.000 0.914 47 L HN 0.170 nan 8.230 nan 0.000 0.439 48 S N 0.326 115.735 115.700 -0.484 0.000 2.348 48 S HA -0.146 4.362 4.470 0.064 0.000 0.221 48 S C 1.965 175.995 174.600 -0.950 0.000 1.033 48 S CA 1.280 58.940 58.200 -0.901 0.000 1.010 48 S CB -0.262 62.527 63.200 -0.684 0.000 0.891 48 S HN 0.264 nan 8.310 nan 0.000 0.442 49 I N 1.558 121.914 120.570 -0.356 0.000 2.118 49 I HA -0.248 3.960 4.170 0.064 0.000 0.241 49 I C 2.177 178.257 176.117 -0.062 0.000 1.070 49 I CA 1.287 62.543 61.300 -0.074 0.000 1.327 49 I CB -0.502 37.502 38.000 0.006 0.000 1.034 49 I HN 0.231 nan 8.210 nan 0.000 0.405 50 L N -0.227 120.933 121.223 -0.105 0.000 2.012 50 L HA -0.240 4.138 4.340 0.064 0.000 0.210 50 L C 2.598 179.470 176.870 0.003 0.000 1.073 50 L CA 1.098 55.915 54.840 -0.039 0.000 0.748 50 L CB -0.561 41.456 42.059 -0.070 0.000 0.891 50 L HN 0.295 nan 8.230 nan 0.000 0.431 51 L N -0.803 120.354 121.223 -0.111 0.000 2.046 51 L HA -0.199 4.180 4.340 0.064 0.000 0.208 51 L C 2.309 179.325 176.870 0.243 0.000 1.077 51 L CA 1.829 56.678 54.840 0.016 0.000 0.747 51 L CB -0.513 41.474 42.059 -0.120 0.000 0.896 51 L HN 0.005 nan 8.230 nan 0.000 0.432 52 F N -1.175 118.882 119.950 0.177 0.000 2.186 52 F HA -0.083 4.482 4.527 0.064 0.000 0.299 52 F C 2.502 178.375 175.800 0.122 0.000 1.090 52 F CA 0.958 59.049 58.000 0.151 0.000 1.307 52 F CB -1.542 37.540 39.000 0.137 0.000 1.019 52 F HN -0.104 nan 8.300 nan 0.000 0.489 53 V N -0.277 119.814 119.914 0.295 0.000 2.295 53 V HA -0.303 3.855 4.120 0.064 0.000 0.246 53 V C 2.286 178.498 176.094 0.196 0.000 1.049 53 V CA 1.740 64.162 62.300 0.202 0.000 1.024 53 V CB -0.846 31.072 31.823 0.158 0.000 0.648 53 V HN 0.262 nan 8.190 nan 0.000 0.447 54 F N 0.310 120.313 119.950 0.089 0.000 2.134 54 F HA -0.211 4.354 4.527 0.063 0.000 0.299 54 F C 2.323 178.172 175.800 0.082 0.000 1.097 54 F CA 1.872 59.914 58.000 0.071 0.000 1.264 54 F CB -0.276 38.759 39.000 0.058 0.000 1.001 54 F HN 0.057 nan 8.300 nan 0.000 0.479 55 M N -0.389 119.284 119.600 0.121 0.000 2.213 55 M HA -0.160 4.358 4.480 0.064 0.000 0.263 55 M C 1.571 177.826 176.300 -0.074 0.000 1.062 55 M CA 2.084 57.394 55.300 0.016 0.000 1.105 55 M CB -0.603 32.105 32.600 0.180 0.000 1.385 55 M HN 0.310 nan 8.290 nan 0.000 0.417 56 T N -2.626 111.912 114.554 -0.026 0.000 3.105 56 T HA 0.145 4.533 4.350 0.064 0.000 0.253 56 T C 1.315 175.977 174.700 -0.062 0.000 1.047 56 T CA -0.449 61.624 62.100 -0.044 0.000 0.944 56 T CB -0.340 68.526 68.868 -0.002 0.000 1.016 56 T HN 0.478 nan 8.240 nan 0.000 0.544 57 R N 1.203 121.641 120.500 -0.103 0.000 2.249 57 R HA 0.066 4.444 4.340 0.064 0.000 0.230 57 R C 2.148 178.394 176.300 -0.090 0.000 1.121 57 R CA 1.450 57.496 56.100 -0.091 0.000 0.997 57 R CB -0.868 29.350 30.300 -0.137 0.000 0.867 57 R HN 0.382 nan 8.270 nan 0.000 0.465 58 G N 1.226 109.960 108.800 -0.110 0.000 2.838 58 G HA2 0.155 4.153 3.960 0.064 0.000 0.210 58 G HA3 0.155 4.153 3.960 0.064 0.000 0.210 58 G C 0.588 175.448 174.900 -0.067 0.000 1.153 58 G CA -0.478 44.568 45.100 -0.089 0.000 0.778 58 G HN 0.060 nan 8.290 nan 0.000 0.539 59 L N 0.825 122.011 121.223 -0.062 0.000 2.506 59 L HA 0.124 4.502 4.340 0.064 0.000 0.281 59 L C 0.685 177.532 176.870 -0.038 0.000 1.228 59 L CA 0.053 54.862 54.840 -0.051 0.000 0.850 59 L CB 0.654 42.687 42.059 -0.044 0.000 1.110 59 L HN 0.054 nan 8.230 nan 0.000 0.496 60 D N -0.630 119.748 120.400 -0.036 0.000 2.434 60 D HA 0.017 4.695 4.640 0.064 0.000 0.288 60 D C 0.013 176.299 176.300 -0.023 0.000 1.083 60 D CA 0.076 54.059 54.000 -0.027 0.000 0.903 60 D CB 0.253 41.036 40.800 -0.028 0.000 1.476 60 D HN 0.575 nan 8.370 nan 0.000 0.502 61 D N 2.343 122.727 120.400 -0.028 0.000 2.417 61 D HA 0.024 4.702 4.640 0.064 0.000 0.250 61 D C -1.258 175.031 176.300 -0.019 0.000 1.166 61 D CA -1.268 52.717 54.000 -0.024 0.000 0.881 61 D CB 1.832 42.614 40.800 -0.030 0.000 1.164 61 D HN -0.103 nan 8.370 nan 0.000 0.467 62 P HA -0.207 nan 4.420 nan 0.000 0.215 62 P C 1.318 178.614 177.300 -0.008 0.000 1.153 62 P CA 1.036 64.131 63.100 -0.008 0.000 0.853 62 P CB 0.200 31.897 31.700 -0.005 0.000 0.788 63 R N 0.142 120.635 120.500 -0.012 0.000 2.075 63 R HA -0.048 4.330 4.340 0.064 0.000 0.232 63 R C 2.378 178.669 176.300 -0.014 0.000 1.126 63 R CA 1.522 57.615 56.100 -0.013 0.000 0.963 63 R CB -0.779 29.511 30.300 -0.017 0.000 0.858 63 R HN 0.053 nan 8.270 nan 0.000 0.435 64 A N 1.067 123.875 122.820 -0.019 0.000 1.933 64 A HA -0.161 4.198 4.320 0.064 0.000 0.218 64 A C 1.920 179.494 177.584 -0.017 0.000 1.175 64 A CA 1.478 53.501 52.037 -0.023 0.000 0.628 64 A CB -0.276 18.702 19.000 -0.037 0.000 0.814 64 A HN 0.318 nan 8.150 nan 0.000 0.444 65 K N -0.568 119.825 120.400 -0.012 0.000 2.148 65 K HA 0.054 4.412 4.320 0.064 0.000 0.204 65 K C 1.881 178.485 176.600 0.007 0.000 1.050 65 K CA 0.840 57.125 56.287 -0.003 0.000 0.942 65 K CB -0.237 32.263 32.500 -0.001 0.000 0.724 65 K HN 0.478 nan 8.250 nan 0.000 0.446 66 L N 1.142 122.369 121.223 0.006 0.000 2.056 66 L HA -0.146 4.232 4.340 0.064 0.000 0.207 66 L C 2.082 178.962 176.870 0.017 0.000 1.078 66 L CA 1.339 56.188 54.840 0.014 0.000 0.749 66 L CB -0.143 41.922 42.059 0.010 0.000 0.901 66 L HN 0.205 nan 8.230 nan 0.000 0.433 67 I N -0.124 120.450 120.570 0.006 0.000 2.226 67 I HA -0.262 3.946 4.170 0.064 0.000 0.245 67 I C 2.782 178.905 176.117 0.010 0.000 1.100 67 I CA 1.119 62.422 61.300 0.006 0.000 1.374 67 I CB -0.466 37.530 38.000 -0.006 0.000 1.057 67 I HN 0.249 nan 8.210 nan 0.000 0.413 68 A N 0.449 123.270 122.820 0.001 0.000 1.902 68 A HA -0.145 4.214 4.320 0.064 0.000 0.217 68 A C 2.436 180.040 177.584 0.033 0.000 1.181 68 A CA 1.757 53.794 52.037 0.000 0.000 0.623 68 A CB -0.932 18.066 19.000 -0.003 0.000 0.818 68 A HN 0.236 nan 8.150 nan 0.000 0.443 69 V N -0.548 119.392 119.914 0.042 0.000 2.307 69 V HA -0.200 3.958 4.120 0.064 0.000 0.245 69 V C 2.790 178.931 176.094 0.077 0.000 1.045 69 V CA 2.259 64.596 62.300 0.062 0.000 1.024 69 V CB -0.800 31.055 31.823 0.052 0.000 0.651 69 V HN 0.655 nan 8.190 nan 0.000 0.449 70 S N -0.461 115.281 115.700 0.070 0.000 2.383 70 S HA -0.233 4.275 4.470 0.064 0.000 0.229 70 S C 2.041 176.710 174.600 0.116 0.000 1.030 70 S CA 2.402 60.655 58.200 0.088 0.000 1.002 70 S CB -0.362 62.886 63.200 0.081 0.000 0.829 70 S HN 0.716 nan 8.310 nan 0.000 0.467 71 T N 1.930 116.545 114.554 0.102 0.000 2.812 71 T HA 0.136 4.524 4.350 0.064 0.000 0.264 71 T C 1.701 176.486 174.700 0.140 0.000 1.042 71 T CA 1.235 63.405 62.100 0.118 0.000 1.140 71 T CB -0.271 68.605 68.868 0.013 0.000 0.870 71 T HN 0.396 nan 8.240 nan 0.000 0.445 72 I N 0.837 121.489 120.570 0.136 0.000 2.493 72 I HA -0.068 4.141 4.170 0.064 0.000 0.254 72 I C 1.967 178.215 176.117 0.219 0.000 1.160 72 I CA 0.946 62.382 61.300 0.225 0.000 1.445 72 I CB -0.289 37.831 38.000 0.200 0.000 1.086 72 I HN 0.202 nan 8.210 nan 0.000 0.433 73 L N -0.215 121.108 121.223 0.167 0.000 2.362 73 L HA -0.141 4.237 4.340 0.064 0.000 0.219 73 L C 2.394 179.366 176.870 0.170 0.000 1.134 73 L CA 0.421 55.349 54.840 0.148 0.000 0.807 73 L CB -0.300 41.828 42.059 0.115 0.000 0.927 73 L HN 0.093 nan 8.230 nan 0.000 0.447 74 V N 0.825 120.864 119.914 0.208 0.000 2.270 74 V HA -0.145 4.014 4.120 0.064 0.000 0.245 74 V C -0.244 176.019 176.094 0.282 0.000 1.043 74 V CA 2.049 64.484 62.300 0.225 0.000 1.014 74 V CB -1.433 30.542 31.823 0.252 0.000 0.645 74 V HN 0.390 nan 8.190 nan 0.000 0.447 75 P HA 0.009 nan 4.420 nan 0.000 0.231 75 P C 1.800 179.243 177.300 0.239 0.000 1.168 75 P CA 0.870 64.201 63.100 0.385 0.000 0.779 75 P CB 0.213 32.156 31.700 0.406 0.000 0.844 76 V N 0.403 120.435 119.914 0.195 0.000 2.307 76 V HA -0.167 3.992 4.120 0.064 0.000 0.245 76 V C 2.782 178.946 176.094 0.117 0.000 1.045 76 V CA 1.618 63.997 62.300 0.133 0.000 1.024 76 V CB -1.046 30.846 31.823 0.116 0.000 0.651 76 V HN -0.059 nan 8.190 nan 0.000 0.449 77 V N -0.528 119.461 119.914 0.124 0.000 2.427 77 V HA -0.239 3.920 4.120 0.064 0.000 0.248 77 V C 2.665 178.823 176.094 0.107 0.000 1.051 77 V CA 2.301 64.657 62.300 0.093 0.000 1.048 77 V CB -0.495 31.380 31.823 0.086 0.000 0.666 77 V HN 0.601 nan 8.190 nan 0.000 0.456 78 S N -0.572 115.239 115.700 0.186 0.000 2.368 78 S HA -0.164 4.345 4.470 0.064 0.000 0.225 78 S C 2.020 176.801 174.600 0.301 0.000 1.030 78 S CA 1.809 60.175 58.200 0.276 0.000 0.999 78 S CB -0.337 63.136 63.200 0.454 0.000 0.844 78 S HN 0.545 nan 8.310 nan 0.000 0.459 79 I N 0.926 121.623 120.570 0.212 0.000 2.315 79 I HA -0.122 4.087 4.170 0.064 0.000 0.248 79 I C 2.333 178.506 176.117 0.094 0.000 1.117 79 I CA 1.253 62.639 61.300 0.144 0.000 1.404 79 I CB -0.437 37.601 38.000 0.064 0.000 1.071 79 I HN 0.404 nan 8.210 nan 0.000 0.419 80 A N -0.584 122.273 122.820 0.061 0.000 1.898 80 A HA -0.211 4.147 4.320 0.064 0.000 0.216 80 A C 2.442 180.002 177.584 -0.040 0.000 1.181 80 A CA 1.840 53.882 52.037 0.008 0.000 0.620 80 A CB -0.893 18.110 19.000 0.005 0.000 0.819 80 A HN 0.486 nan 8.150 nan 0.000 0.442 81 S N -1.671 113.996 115.700 -0.054 0.000 2.368 81 S HA -0.181 4.327 4.470 0.064 0.000 0.225 81 S C 1.885 176.315 174.600 -0.285 0.000 1.030 81 S CA 1.618 59.698 58.200 -0.201 0.000 0.999 81 S CB -0.518 62.531 63.200 -0.252 0.000 0.844 81 S HN 0.600 nan 8.310 nan 0.000 0.459 82 Y N 1.653 121.883 120.300 -0.118 0.000 2.373 82 Y HA 0.006 4.595 4.550 0.064 0.000 0.293 82 Y C 2.893 178.667 175.900 -0.209 0.000 1.129 82 Y CA 1.503 59.505 58.100 -0.163 0.000 1.226 82 Y CB -0.740 37.647 38.460 -0.122 0.000 1.000 82 Y HN 0.275 nan 8.280 nan 0.000 0.549 83 T N -1.135 113.398 114.554 -0.033 0.000 2.857 83 T HA -0.107 4.281 4.350 0.064 0.000 0.266 83 T C 2.257 176.889 174.700 -0.113 0.000 1.048 83 T CA 1.249 63.301 62.100 -0.080 0.000 1.139 83 T CB -0.729 68.112 68.868 -0.045 0.000 0.874 83 T HN 0.545 nan 8.240 nan 0.000 0.455 84 G N 1.240 109.949 108.800 -0.151 0.000 2.422 84 G HA2 -0.095 3.903 3.960 0.064 0.000 0.218 84 G HA3 -0.095 3.903 3.960 0.064 0.000 0.218 84 G C 1.450 176.192 174.900 -0.262 0.000 1.146 84 G CA 0.453 45.430 45.100 -0.205 0.000 0.769 84 G HN 0.422 nan 8.290 nan 0.000 0.547 85 L N 0.444 121.493 121.223 -0.290 0.000 2.049 85 L HA 0.105 4.483 4.340 0.064 0.000 0.203 85 L C 3.366 180.136 176.870 -0.166 0.000 1.074 85 L CA 0.919 55.581 54.840 -0.297 0.000 0.749 85 L CB -0.431 41.425 42.059 -0.339 0.000 0.907 85 L HN 0.253 nan 8.230 nan 0.000 0.439 86 A N 0.156 122.878 122.820 -0.162 0.000 1.972 86 A HA -0.202 4.156 4.320 0.064 0.000 0.219 86 A C 2.447 180.105 177.584 0.124 0.000 1.169 86 A CA 1.963 53.913 52.037 -0.143 0.000 0.635 86 A CB -0.636 18.041 19.000 -0.537 0.000 0.810 86 A HN 0.525 nan 8.150 nan 0.000 0.446 87 S N -2.228 113.520 115.700 0.080 0.000 2.527 87 S HA 0.347 4.856 4.470 0.064 0.000 0.222 87 S C 1.540 176.212 174.600 0.121 0.000 0.985 87 S CA 1.138 59.424 58.200 0.143 0.000 0.921 87 S CB -0.245 62.943 63.200 -0.020 0.000 0.772 87 S HN 1.904 nan 8.310 nan 0.000 0.529 88 G N 0.898 109.731 108.800 0.054 0.000 2.176 88 G HA2 -0.291 3.708 3.960 0.064 0.000 0.253 88 G HA3 -0.291 3.708 3.960 0.064 0.000 0.253 88 G C 0.548 175.411 174.900 -0.061 0.000 0.979 88 G CA 0.402 45.514 45.100 0.021 0.000 0.641 88 G HN 0.642 nan 8.290 nan 0.000 0.530 89 L N 1.717 122.882 121.223 -0.097 0.000 2.083 89 L HA 0.192 4.571 4.340 0.064 0.000 0.209 89 L C 2.425 179.170 176.870 -0.208 0.000 1.083 89 L CA 3.229 58.009 54.840 -0.100 0.000 0.752 89 L CB -0.344 41.656 42.059 -0.097 0.000 0.899 89 L HN 0.686 nan 8.230 nan 0.000 0.433 90 T N -2.445 111.811 114.554 -0.498 0.000 3.275 90 T HA 0.439 4.828 4.350 0.064 0.000 0.265 90 T C 0.146 173.939 174.700 -1.510 0.000 0.978 90 T CA -0.348 60.992 62.100 -1.267 0.000 0.923 90 T CB -0.797 67.325 68.868 -1.244 0.000 1.126 90 T HN 0.128 nan 8.240 nan 0.000 0.538 91 I N 0.525 120.673 120.570 -0.703 0.000 2.730 91 I HA 0.620 4.828 4.170 0.064 0.000 0.298 91 I C -0.441 175.682 176.117 0.009 0.000 1.089 91 I CA -0.891 60.148 61.300 -0.435 0.000 1.041 91 I CB 2.508 40.367 38.000 -0.236 0.000 1.235 91 I HN 0.136 nan 8.210 nan 0.000 0.423 92 S N 2.818 118.618 115.700 0.166 0.000 2.618 92 S HA 0.489 4.997 4.470 0.064 0.000 0.277 92 S C -1.299 173.337 174.600 0.060 0.000 1.138 92 S CA -0.570 57.748 58.200 0.197 0.000 0.844 92 S CB 2.746 66.144 63.200 0.329 0.000 1.127 92 S HN 0.404 nan 8.310 nan 0.000 0.474 93 V N 3.568 123.484 119.914 0.004 0.000 2.334 93 V HA 0.624 4.782 4.120 0.064 0.000 0.281 93 V C -1.348 174.725 176.094 -0.034 0.000 1.016 93 V CA -0.365 61.904 62.300 -0.051 0.000 0.832 93 V CB 0.063 31.831 31.823 -0.092 0.000 0.999 93 V HN 0.706 nan 8.190 nan 0.000 0.439 94 L N 5.636 126.835 121.223 -0.040 0.000 2.342 94 L HA 0.672 5.050 4.340 0.064 0.000 0.271 94 L C -0.111 176.716 176.870 -0.073 0.000 1.008 94 L CA -0.758 54.053 54.840 -0.048 0.000 0.818 94 L CB 2.215 44.249 42.059 -0.041 0.000 1.296 94 L HN 0.529 nan 8.230 nan 0.000 0.427 95 E N 2.683 122.842 120.200 -0.069 0.000 2.146 95 E HA 0.339 4.728 4.350 0.064 0.000 0.282 95 E C -0.705 175.833 176.600 -0.104 0.000 0.989 95 E CA -0.794 55.559 56.400 -0.077 0.000 0.799 95 E CB 1.554 31.224 29.700 -0.051 0.000 1.088 95 E HN 0.329 nan 8.360 nan 0.000 0.397 96 M N 4.321 123.821 119.600 -0.167 0.000 2.243 96 M HA 0.182 4.700 4.480 0.064 0.000 0.341 96 M C -1.871 174.360 176.300 -0.114 0.000 1.130 96 M CA -2.297 52.851 55.300 -0.253 0.000 1.162 96 M CB -0.530 31.734 32.600 -0.560 0.000 1.497 96 M HN 0.309 nan 8.290 nan 0.000 0.456 97 P HA 0.180 nan 4.420 nan 0.000 0.274 97 P C -0.907 176.402 177.300 0.014 0.000 1.260 97 P CA -0.464 62.646 63.100 0.017 0.000 0.793 97 P CB 0.236 31.989 31.700 0.088 0.000 1.048 98 A N -0.028 122.810 122.820 0.030 0.000 2.546 98 A HA 0.403 4.762 4.320 0.064 0.000 0.243 98 A C 1.456 179.052 177.584 0.019 0.000 1.063 98 A CA 0.866 52.914 52.037 0.018 0.000 0.757 98 A CB -1.565 17.451 19.000 0.026 0.000 0.991 98 A HN 0.896 nan 8.150 nan 0.000 0.503 99 G N 0.671 109.449 108.800 -0.037 0.000 2.258 99 G HA2 -0.243 3.755 3.960 0.064 0.000 0.233 99 G HA3 -0.243 3.755 3.960 0.064 0.000 0.233 99 G C 0.467 175.170 174.900 -0.328 0.000 1.006 99 G CA 0.391 45.446 45.100 -0.075 0.000 0.620 99 G HN 1.338 nan 8.290 nan 0.000 0.511 100 H N 0.605 119.322 119.070 -0.588 0.000 2.897 100 H HA 0.239 4.834 4.556 0.064 0.000 0.347 100 H C 1.518 176.634 175.328 -0.353 0.000 1.068 100 H CA 0.486 56.039 56.048 -0.827 0.000 1.426 100 H CB 0.045 29.513 29.762 -0.491 0.000 1.410 100 H HN 0.129 nan 8.280 nan 0.000 0.597 101 F N 2.766 122.551 119.950 -0.274 0.000 2.307 101 F HA -0.127 4.435 4.527 0.058 0.000 0.301 101 F C 2.339 178.207 175.800 0.113 0.000 1.076 101 F CA 1.314 59.293 58.000 -0.035 0.000 1.383 101 F CB -0.029 38.935 39.000 -0.060 0.000 1.055 101 F HN 0.613 nan 8.300 nan 0.000 0.526 102 A N -0.121 123.016 122.820 0.529 0.000 2.503 102 A HA 0.150 4.509 4.320 0.064 0.000 0.263 102 A C 0.452 178.100 177.584 0.108 0.000 1.258 102 A CA -0.434 51.765 52.037 0.271 0.000 0.936 102 A CB -0.919 18.211 19.000 0.217 0.000 1.070 102 A HN 0.389 nan 8.150 nan 0.000 0.522 103 E N -0.628 119.628 120.200 0.093 0.000 2.384 103 E HA 0.395 4.784 4.350 0.064 0.000 0.266 103 E C 0.863 177.469 176.600 0.009 0.000 1.012 103 E CA 0.190 56.592 56.400 0.005 0.000 0.901 103 E CB 0.298 29.995 29.700 -0.005 0.000 0.967 103 E HN 0.780 nan 8.360 nan 0.000 0.435 104 G N 2.782 111.577 108.800 -0.007 0.000 2.176 104 G HA2 -0.290 3.708 3.960 0.064 0.000 0.253 104 G HA3 -0.290 3.708 3.960 0.064 0.000 0.253 104 G C 0.174 175.077 174.900 0.004 0.000 0.979 104 G CA 0.159 45.258 45.100 -0.001 0.000 0.641 104 G HN 0.591 nan 8.290 nan 0.000 0.530 105 S N -0.022 115.680 115.700 0.003 0.000 2.600 105 S HA 0.694 5.202 4.470 0.064 0.000 0.265 105 S C 0.607 175.203 174.600 -0.006 0.000 1.325 105 S CA 0.409 58.614 58.200 0.007 0.000 1.002 105 S CB 1.509 64.716 63.200 0.011 0.000 0.921 105 S HN 1.606 nan 8.310 nan 0.000 0.554 106 S N -0.552 115.148 115.700 0.001 0.000 2.599 106 S HA 0.648 5.156 4.470 0.064 0.000 0.287 106 S C 0.018 174.614 174.600 -0.007 0.000 1.105 106 S CA -0.673 57.523 58.200 -0.007 0.000 0.899 106 S CB 1.560 64.762 63.200 0.004 0.000 1.100 106 S HN 0.485 nan 8.310 nan 0.000 0.482 107 V N 1.489 121.384 119.914 -0.031 0.000 2.996 107 V HA 0.477 4.635 4.120 0.064 0.000 0.235 107 V C 0.143 176.251 176.094 0.024 0.000 1.205 107 V CA 0.303 62.572 62.300 -0.051 0.000 1.225 107 V CB -0.647 31.040 31.823 -0.227 0.000 0.995 107 V HN 1.018 nan 8.190 nan 0.000 0.484 108 M N 1.704 121.309 119.600 0.009 0.000 4.044 108 M HA -0.105 4.413 4.480 0.064 0.000 0.157 108 M C -1.752 174.613 176.300 0.108 0.000 1.532 108 M CA 0.172 55.507 55.300 0.059 0.000 1.096 108 M CB -0.515 32.137 32.600 0.087 0.000 1.346 108 M HN 0.203 nan 8.290 nan 0.000 0.194 109 L N 4.459 125.725 121.223 0.072 0.000 2.283 109 L HA 0.561 4.939 4.340 0.064 0.000 0.281 109 L C 1.359 178.287 176.870 0.096 0.000 1.033 109 L CA 1.428 56.334 54.840 0.110 0.000 0.848 109 L CB -0.067 42.024 42.059 0.053 0.000 1.226 109 L HN 1.074 nan 8.230 nan 0.000 0.429 110 G N 4.137 113.004 108.800 0.112 0.000 2.889 110 G HA2 -0.336 3.662 3.960 0.064 0.000 0.308 110 G HA3 -0.336 3.662 3.960 0.064 0.000 0.308 110 G C 0.729 175.662 174.900 0.055 0.000 1.248 110 G CA 0.322 45.465 45.100 0.071 0.000 0.982 110 G HN 0.848 nan 8.290 nan 0.000 0.571 111 G N 1.269 110.095 108.800 0.044 0.000 3.324 111 G HA2 0.550 4.548 3.960 0.064 0.000 0.251 111 G HA3 0.550 4.548 3.960 0.064 0.000 0.251 111 G C 0.308 175.227 174.900 0.031 0.000 1.072 111 G CA 1.124 46.245 45.100 0.034 0.000 0.787 111 G HN 1.104 nan 8.290 nan 0.000 0.537 112 E N -0.056 120.164 120.200 0.034 0.000 2.199 112 E HA 0.563 4.951 4.350 0.064 0.000 0.269 112 E C -1.118 175.497 176.600 0.025 0.000 0.899 112 E CA -0.890 55.526 56.400 0.026 0.000 0.772 112 E CB 2.056 31.768 29.700 0.020 0.000 1.155 112 E HN 0.034 nan 8.360 nan 0.000 0.408 113 E N 2.639 122.849 120.200 0.018 0.000 2.197 113 E HA 0.358 4.746 4.350 0.064 0.000 0.281 113 E C -1.259 175.341 176.600 -0.000 0.000 0.995 113 E CA -0.845 55.563 56.400 0.014 0.000 0.808 113 E CB 1.529 31.239 29.700 0.016 0.000 1.093 113 E HN 0.411 nan 8.360 nan 0.000 0.394 114 V N 3.778 123.683 119.914 -0.014 0.000 2.735 114 V HA 0.185 4.343 4.120 0.064 0.000 0.310 114 V C -0.658 175.416 176.094 -0.033 0.000 1.061 114 V CA -1.035 61.250 62.300 -0.026 0.000 0.913 114 V CB 2.105 33.904 31.823 -0.040 0.000 1.005 114 V HN 0.752 nan 8.190 nan 0.000 0.428 115 D N 2.371 122.754 120.400 -0.029 0.000 2.399 115 D HA 0.565 5.243 4.640 0.064 0.000 0.241 115 D C 0.593 176.866 176.300 -0.046 0.000 1.133 115 D CA 1.850 55.832 54.000 -0.030 0.000 0.890 115 D CB 1.148 41.934 40.800 -0.024 0.000 1.201 115 D HN 1.098 nan 8.370 nan 0.000 0.432 116 G N -0.810 107.961 108.800 -0.049 0.000 2.373 116 G HA2 0.241 4.239 3.960 0.064 0.000 0.634 116 G HA3 0.241 4.239 3.960 0.064 0.000 0.634 116 G C -0.910 173.946 174.900 -0.073 0.000 1.267 116 G CA -0.441 44.619 45.100 -0.066 0.000 1.008 116 G HN 0.985 nan 8.290 nan 0.000 0.497 117 V N -2.943 116.920 119.914 -0.085 0.000 3.074 117 V HA 0.878 5.036 4.120 0.064 0.000 0.314 117 V C 0.375 176.415 176.094 -0.091 0.000 1.117 117 V CA -0.980 61.273 62.300 -0.078 0.000 1.014 117 V CB 1.778 33.559 31.823 -0.070 0.000 1.057 117 V HN 1.459 nan 8.190 nan 0.000 0.438 118 V N 2.063 121.922 119.914 -0.092 0.000 2.405 118 V HA 0.307 4.466 4.120 0.064 0.000 0.264 118 V C 0.608 176.690 176.094 -0.021 0.000 1.048 118 V CA 0.343 62.583 62.300 -0.101 0.000 0.966 118 V CB 0.540 32.299 31.823 -0.107 0.000 1.015 118 V HN 1.030 nan 8.190 nan 0.000 0.477 119 T N 7.376 121.935 114.554 0.009 0.000 2.781 119 T HA 0.392 4.780 4.350 0.064 0.000 0.305 119 T C 0.407 175.122 174.700 0.026 0.000 1.001 119 T CA -0.224 61.926 62.100 0.084 0.000 0.950 119 T CB 0.383 69.353 68.868 0.169 0.000 0.955 119 T HN 0.518 nan 8.240 nan 0.000 0.471 120 M N 4.264 123.801 119.600 -0.105 0.000 3.586 120 M HA 0.168 4.686 4.480 0.064 0.000 0.225 120 M C 1.278 177.171 176.300 -0.680 0.000 1.428 120 M CA -0.513 54.557 55.300 -0.384 0.000 1.613 120 M CB -0.049 32.366 32.600 -0.308 0.000 1.063 120 M HN 0.769 nan 8.290 nan 0.000 0.593 121 W N -0.572 120.466 121.300 -0.438 0.000 2.468 121 W HA 0.044 4.742 4.660 0.062 0.000 0.262 121 W C 1.086 177.222 176.519 -0.637 0.000 1.241 121 W CA 0.813 57.850 57.345 -0.513 0.000 1.232 121 W CB -1.264 28.105 29.460 -0.151 0.000 1.124 121 W HN 0.543 nan 8.180 nan 0.000 0.597 122 G N 1.635 109.826 108.800 -1.015 0.000 2.462 122 G HA2 -0.271 3.727 3.960 0.064 0.000 0.220 122 G HA3 -0.271 3.727 3.960 0.064 0.000 0.220 122 G C 1.877 176.302 174.900 -0.792 0.000 1.121 122 G CA 0.830 45.413 45.100 -0.863 0.000 0.758 122 G HN 0.256 nan 8.290 nan 0.000 0.559 123 R N -0.798 119.048 120.500 -1.089 0.000 2.057 123 R HA -0.041 4.337 4.340 0.064 0.000 0.229 123 R C 2.366 177.527 176.300 -1.898 0.000 1.136 123 R CA 1.437 56.708 56.100 -1.382 0.000 0.952 123 R CB -0.493 28.950 30.300 -1.428 0.000 0.848 123 R HN 0.469 nan 8.270 nan 0.000 0.430 124 Y N 0.750 120.217 120.300 -1.388 0.000 2.224 124 Y HA -0.178 4.414 4.550 0.070 0.000 0.289 124 Y C 2.126 177.702 175.900 -0.541 0.000 1.146 124 Y CA 0.342 57.793 58.100 -1.082 0.000 1.182 124 Y CB -0.921 37.223 38.460 -0.526 0.000 0.983 124 Y HN 0.053 nan 8.280 nan 0.000 0.524 125 L N 0.462 121.514 121.223 -0.284 0.000 2.005 125 L HA -0.146 4.232 4.340 0.064 0.000 0.207 125 L C 2.457 179.241 176.870 -0.143 0.000 1.072 125 L CA 2.684 57.453 54.840 -0.119 0.000 0.744 125 L CB -1.301 40.770 42.059 0.019 0.000 0.895 125 L HN 0.417 nan 8.230 nan 0.000 0.433 126 T N -4.493 109.919 114.554 -0.238 0.000 3.035 126 T HA -0.164 4.224 4.350 0.064 0.000 0.268 126 T C 1.645 176.342 174.700 -0.005 0.000 1.109 126 T CA 0.557 62.578 62.100 -0.130 0.000 1.119 126 T CB -0.753 68.017 68.868 -0.164 0.000 0.900 126 T HN 0.425 nan 8.240 nan 0.000 0.503 127 W N 2.029 123.218 121.300 -0.184 0.000 2.392 127 W HA 0.327 5.023 4.660 0.060 0.000 0.279 127 W C 2.784 179.190 176.519 -0.189 0.000 1.225 127 W CA -0.197 57.002 57.345 -0.243 0.000 1.233 127 W CB -1.314 27.953 29.460 -0.321 0.000 1.122 127 W HN 0.448 nan 8.180 nan 0.000 0.561 128 A N -0.466 122.399 122.820 0.076 0.000 2.178 128 A HA -0.053 4.306 4.320 0.064 0.000 0.218 128 A C 2.019 179.614 177.584 0.019 0.000 1.157 128 A CA 1.238 53.288 52.037 0.023 0.000 0.689 128 A CB -0.550 18.446 19.000 -0.007 0.000 0.787 128 A HN 0.303 nan 8.150 nan 0.000 0.465 129 L N -1.235 120.004 121.223 0.027 0.000 2.467 129 L HA 0.013 4.391 4.340 0.064 0.000 0.213 129 L C 2.746 179.644 176.870 0.046 0.000 1.053 129 L CA 0.967 55.826 54.840 0.031 0.000 0.847 129 L CB -0.246 41.827 42.059 0.024 0.000 1.075 129 L HN 0.434 nan 8.230 nan 0.000 0.479 130 S N -0.727 115.001 115.700 0.046 0.000 2.377 130 S HA -0.144 4.364 4.470 0.064 0.000 0.223 130 S C 2.051 176.661 174.600 0.016 0.000 1.030 130 S CA 1.208 59.436 58.200 0.047 0.000 0.970 130 S CB -0.867 62.364 63.200 0.052 0.000 0.830 130 S HN 0.490 nan 8.310 nan 0.000 0.473 131 T N 0.321 114.845 114.554 -0.050 0.000 2.867 131 T HA 0.100 4.488 4.350 0.064 0.000 0.268 131 T C -0.813 173.970 174.700 0.138 0.000 1.057 131 T CA 0.801 62.868 62.100 -0.055 0.000 1.136 131 T CB -1.720 66.948 68.868 -0.332 0.000 0.874 131 T HN 0.339 nan 8.240 nan 0.000 0.466 132 P HA 0.092 nan 4.420 nan 0.000 0.219 132 P C 1.710 179.100 177.300 0.149 0.000 1.150 132 P CA 0.770 63.952 63.100 0.135 0.000 0.814 132 P CB -0.130 31.621 31.700 0.085 0.000 0.787 133 M N -1.651 118.025 119.600 0.127 0.000 2.254 133 M HA -0.032 4.487 4.480 0.064 0.000 0.265 133 M C 2.043 178.445 176.300 0.169 0.000 1.066 133 M CA 1.310 56.690 55.300 0.134 0.000 1.123 133 M CB -1.169 31.503 32.600 0.121 0.000 1.388 133 M HN 0.016 nan 8.290 nan 0.000 0.425 134 I N -0.394 120.280 120.570 0.173 0.000 2.286 134 I HA -0.271 3.937 4.170 0.064 0.000 0.245 134 I C 2.141 178.403 176.117 0.240 0.000 1.104 134 I CA 0.684 62.089 61.300 0.175 0.000 1.397 134 I CB -0.307 37.718 38.000 0.043 0.000 1.072 134 I HN 0.154 nan 8.210 nan 0.000 0.417 135 L N 0.228 121.612 121.223 0.268 0.000 2.046 135 L HA -0.193 4.185 4.340 0.064 0.000 0.208 135 L C 2.247 179.282 176.870 0.274 0.000 1.077 135 L CA 1.607 56.652 54.840 0.342 0.000 0.747 135 L CB -1.064 41.215 42.059 0.367 0.000 0.896 135 L HN 0.246 nan 8.230 nan 0.000 0.432 136 L N -0.560 120.781 121.223 0.198 0.000 2.017 136 L HA -0.162 4.217 4.340 0.064 0.000 0.208 136 L C 2.448 179.347 176.870 0.049 0.000 1.073 136 L CA 2.188 57.098 54.840 0.117 0.000 0.745 136 L CB -1.027 41.099 42.059 0.113 0.000 0.894 136 L HN 0.292 nan 8.230 nan 0.000 0.432 137 A N -0.012 122.870 122.820 0.102 0.000 1.877 137 A HA -0.188 4.171 4.320 0.064 0.000 0.216 137 A C 2.330 179.938 177.584 0.039 0.000 1.186 137 A CA 1.579 53.666 52.037 0.082 0.000 0.620 137 A CB -0.703 18.391 19.000 0.156 0.000 0.822 137 A HN 0.495 nan 8.150 nan 0.000 0.443 138 L N -0.785 120.506 121.223 0.115 0.000 2.017 138 L HA -0.141 4.237 4.340 0.064 0.000 0.208 138 L C 2.841 179.544 176.870 -0.279 0.000 1.073 138 L CA 1.209 56.108 54.840 0.099 0.000 0.745 138 L CB -0.755 41.494 42.059 0.317 0.000 0.894 138 L HN 0.516 nan 8.230 nan 0.000 0.432 139 G N -0.139 108.248 108.800 -0.690 0.000 2.446 139 G HA2 -0.240 3.758 3.960 0.064 0.000 0.217 139 G HA3 -0.240 3.758 3.960 0.064 0.000 0.217 139 G C 1.586 176.041 174.900 -0.742 0.000 1.168 139 G CA 0.635 44.858 45.100 -1.461 0.000 0.771 139 G HN 0.245 nan 8.290 nan 0.000 0.551 140 L N -0.273 120.733 121.223 -0.362 0.000 2.046 140 L HA -0.045 4.333 4.340 0.064 0.000 0.208 140 L C 2.712 179.458 176.870 -0.206 0.000 1.077 140 L CA 0.665 55.375 54.840 -0.217 0.000 0.747 140 L CB -0.480 41.517 42.059 -0.103 0.000 0.896 140 L HN 0.246 nan 8.230 nan 0.000 0.432 141 L N 0.419 121.536 121.223 -0.177 0.000 2.127 141 L HA -0.154 4.225 4.340 0.064 0.000 0.211 141 L C 2.293 179.048 176.870 -0.191 0.000 1.089 141 L CA 1.969 56.739 54.840 -0.117 0.000 0.757 141 L CB -0.521 41.504 42.059 -0.056 0.000 0.899 141 L HN 0.143 nan 8.230 nan 0.000 0.434 142 A N -1.128 121.470 122.820 -0.371 0.000 2.251 142 A HA 0.422 4.780 4.320 0.064 0.000 0.209 142 A C 1.598 178.933 177.584 -0.414 0.000 1.187 142 A CA 0.459 52.176 52.037 -0.534 0.000 0.823 142 A CB -0.966 17.430 19.000 -1.006 0.000 0.846 142 A HN 0.835 nan 8.150 nan 0.000 0.486 143 G N 0.009 108.620 108.800 -0.314 0.000 2.221 143 G HA2 -0.238 3.760 3.960 0.064 0.000 0.265 143 G HA3 -0.238 3.760 3.960 0.064 0.000 0.265 143 G C 0.398 175.177 174.900 -0.201 0.000 1.041 143 G CA 0.681 45.655 45.100 -0.209 0.000 0.807 143 G HN 1.197 nan 8.290 nan 0.000 0.502 144 S N -0.189 115.323 115.700 -0.312 0.000 2.573 144 S HA 0.425 4.933 4.470 0.064 0.000 0.277 144 S C 1.108 175.695 174.600 -0.021 0.000 1.346 144 S CA 0.402 58.505 58.200 -0.161 0.000 1.034 144 S CB 0.329 63.354 63.200 -0.291 0.000 0.879 144 S HN 1.081 nan 8.310 nan 0.000 0.528 145 N N 2.666 121.410 118.700 0.073 0.000 2.379 145 N HA 0.445 5.223 4.740 0.064 0.000 0.260 145 N C 0.964 176.540 175.510 0.110 0.000 1.254 145 N CA -0.038 53.052 53.050 0.067 0.000 0.958 145 N CB -0.030 38.497 38.487 0.066 0.000 1.208 145 N HN 0.537 nan 8.380 nan 0.000 0.532 146 A N -0.484 122.390 122.820 0.089 0.000 1.972 146 A HA -0.113 4.245 4.320 0.064 0.000 0.219 146 A C 1.939 179.625 177.584 0.170 0.000 1.169 146 A CA 1.766 53.873 52.037 0.116 0.000 0.635 146 A CB -1.458 17.581 19.000 0.067 0.000 0.810 146 A HN 0.794 nan 8.150 nan 0.000 0.446 147 T N 0.126 114.761 114.554 0.136 0.000 2.746 147 T HA -0.140 4.248 4.350 0.064 0.000 0.267 147 T C 1.895 176.751 174.700 0.260 0.000 1.039 147 T CA 1.825 64.021 62.100 0.160 0.000 1.142 147 T CB -0.181 68.748 68.868 0.101 0.000 0.866 147 T HN 0.576 nan 8.240 nan 0.000 0.444 148 K N 0.412 120.969 120.400 0.261 0.000 2.155 148 K HA 0.098 4.456 4.320 0.064 0.000 0.203 148 K C 2.146 178.986 176.600 0.400 0.000 1.052 148 K CA 0.510 56.977 56.287 0.299 0.000 0.948 148 K CB -0.136 32.590 32.500 0.377 0.000 0.728 148 K HN 0.149 nan 8.250 nan 0.000 0.448 149 L N 0.343 121.832 121.223 0.445 0.000 2.017 149 L HA -0.157 4.221 4.340 0.064 0.000 0.208 149 L C 2.213 179.295 176.870 0.354 0.000 1.073 149 L CA 1.616 56.726 54.840 0.449 0.000 0.745 149 L CB -0.928 41.309 42.059 0.297 0.000 0.894 149 L HN 0.122 nan 8.230 nan 0.000 0.432 150 F N 0.809 120.866 119.950 0.179 0.000 2.102 150 F HA -0.258 4.308 4.527 0.064 0.000 0.298 150 F C 2.439 178.329 175.800 0.151 0.000 1.105 150 F CA 2.072 60.153 58.000 0.135 0.000 1.239 150 F CB -0.188 38.873 39.000 0.102 0.000 0.991 150 F HN 0.047 nan 8.300 nan 0.000 0.474 151 T N 0.611 115.346 114.554 0.302 0.000 2.708 151 T HA -0.153 4.235 4.350 0.064 0.000 0.266 151 T C 2.219 177.038 174.700 0.197 0.000 1.037 151 T CA 1.385 63.637 62.100 0.254 0.000 1.146 151 T CB -0.897 68.120 68.868 0.249 0.000 0.865 151 T HN 0.380 nan 8.240 nan 0.000 0.435 152 A N 1.210 124.106 122.820 0.127 0.000 1.883 152 A HA -0.048 4.310 4.320 0.064 0.000 0.217 152 A C 2.326 179.985 177.584 0.126 0.000 1.186 152 A CA 1.380 53.460 52.037 0.072 0.000 0.624 152 A CB -0.858 18.135 19.000 -0.012 0.000 0.822 152 A HN 0.512 nan 8.150 nan 0.000 0.444 153 I N 0.180 120.817 120.570 0.112 0.000 2.202 153 I HA -0.239 3.969 4.170 0.064 0.000 0.242 153 I C 2.909 178.992 176.117 -0.055 0.000 1.091 153 I CA 1.855 63.191 61.300 0.061 0.000 1.368 153 I CB -0.654 37.384 38.000 0.063 0.000 1.058 153 I HN 0.569 nan 8.210 nan 0.000 0.410 154 T N -0.767 113.652 114.554 -0.225 0.000 2.708 154 T HA -0.183 4.206 4.350 0.064 0.000 0.266 154 T C 1.710 176.219 174.700 -0.317 0.000 1.037 154 T CA 1.267 63.140 62.100 -0.379 0.000 1.146 154 T CB -0.877 67.563 68.868 -0.714 0.000 0.865 154 T HN 0.144 nan 8.240 nan 0.000 0.435 155 F N 2.105 121.996 119.950 -0.099 0.000 2.407 155 F HA 0.146 4.711 4.527 0.063 0.000 0.299 155 F C 2.206 178.007 175.800 0.002 0.000 1.097 155 F CA 0.757 58.732 58.000 -0.041 0.000 1.422 155 F CB -0.501 38.481 39.000 -0.030 0.000 1.067 155 F HN 0.269 nan 8.300 nan 0.000 0.539 156 D N 0.343 120.836 120.400 0.154 0.000 2.123 156 D HA -0.143 4.535 4.640 0.064 0.000 0.200 156 D C 2.164 178.495 176.300 0.051 0.000 0.976 156 D CA 1.231 55.322 54.000 0.150 0.000 0.831 156 D CB -0.101 40.813 40.800 0.190 0.000 0.974 156 D HN 0.257 nan 8.370 nan 0.000 0.469 157 I N 0.501 121.070 120.570 -0.002 0.000 2.252 157 I HA -0.183 4.025 4.170 0.064 0.000 0.245 157 I C 2.480 178.563 176.117 -0.055 0.000 1.102 157 I CA 0.947 62.225 61.300 -0.037 0.000 1.385 157 I CB -0.331 37.629 38.000 -0.066 0.000 1.064 157 I HN 0.075 nan 8.210 nan 0.000 0.414 158 A N 0.638 123.410 122.820 -0.080 0.000 1.933 158 A HA -0.269 4.089 4.320 0.064 0.000 0.218 158 A C 2.418 179.984 177.584 -0.030 0.000 1.175 158 A CA 1.872 53.864 52.037 -0.074 0.000 0.628 158 A CB -0.648 18.279 19.000 -0.121 0.000 0.814 158 A HN 0.482 nan 8.150 nan 0.000 0.444 159 M N -0.637 118.964 119.600 0.002 0.000 2.086 159 M HA -0.195 4.323 4.480 0.064 0.000 0.261 159 M C 2.179 178.424 176.300 -0.091 0.000 1.067 159 M CA 2.278 57.561 55.300 -0.028 0.000 1.116 159 M CB -0.470 32.134 32.600 0.007 0.000 1.348 159 M HN 0.479 nan 8.290 nan 0.000 0.407 160 C N -0.101 119.163 119.300 -0.060 0.000 2.429 160 C HA -0.093 4.405 4.460 0.064 0.000 0.277 160 C C 2.697 177.641 174.990 -0.075 0.000 1.262 160 C CA 0.879 59.882 59.018 -0.026 0.000 1.733 160 C CB -0.982 26.773 27.740 0.025 0.000 2.010 160 C HN 0.535 nan 8.230 nan 0.000 0.483 161 V N 1.598 121.457 119.914 -0.092 0.000 2.548 161 V HA -0.155 4.003 4.120 0.064 0.000 0.249 161 V C 2.611 178.570 176.094 -0.225 0.000 1.055 161 V CA 2.424 64.642 62.300 -0.137 0.000 1.065 161 V CB -1.294 30.463 31.823 -0.110 0.000 0.681 161 V HN 0.797 nan 8.190 nan 0.000 0.462 162 T N -1.594 112.854 114.554 -0.178 0.000 2.951 162 T HA -0.016 4.372 4.350 0.064 0.000 0.268 162 T C 1.962 176.472 174.700 -0.316 0.000 1.073 162 T CA 1.208 63.190 62.100 -0.196 0.000 1.134 162 T CB -0.468 68.433 68.868 0.055 0.000 0.884 162 T HN 0.446 nan 8.240 nan 0.000 0.479 163 G N 1.545 110.156 108.800 -0.315 0.000 2.408 163 G HA2 -0.028 3.970 3.960 0.064 0.000 0.217 163 G HA3 -0.028 3.970 3.960 0.064 0.000 0.217 163 G C 1.421 176.041 174.900 -0.466 0.000 1.150 163 G CA 0.800 45.617 45.100 -0.473 0.000 0.776 163 G HN 0.466 nan 8.290 nan 0.000 0.542 164 L N 1.453 122.488 121.223 -0.312 0.000 2.046 164 L HA 0.183 4.561 4.340 0.064 0.000 0.208 164 L C 2.973 179.655 176.870 -0.313 0.000 1.077 164 L CA 2.208 56.941 54.840 -0.177 0.000 0.747 164 L CB -0.770 41.220 42.059 -0.116 0.000 0.896 164 L HN 0.205 nan 8.230 nan 0.000 0.432 165 A N -0.334 122.138 122.820 -0.580 0.000 1.933 165 A HA -0.096 4.262 4.320 0.064 0.000 0.218 165 A C 2.467 179.505 177.584 -0.909 0.000 1.175 165 A CA 1.859 53.306 52.037 -0.982 0.000 0.628 165 A CB -1.193 16.623 19.000 -1.973 0.000 0.814 165 A HN 0.617 nan 8.150 nan 0.000 0.444 166 A N -0.037 122.393 122.820 -0.649 0.000 1.877 166 A HA 0.129 4.487 4.320 0.064 0.000 0.216 166 A C 2.534 180.164 177.584 0.077 0.000 1.186 166 A CA 2.229 54.165 52.037 -0.169 0.000 0.620 166 A CB -1.119 17.782 19.000 -0.165 0.000 0.822 166 A HN 1.110 nan 8.150 nan 0.000 0.443 167 A N -0.894 121.997 122.820 0.119 0.000 1.933 167 A HA 0.004 4.362 4.320 0.064 0.000 0.218 167 A C 1.813 179.450 177.584 0.089 0.000 1.175 167 A CA 1.697 53.882 52.037 0.246 0.000 0.628 167 A CB -0.448 18.750 19.000 0.329 0.000 0.814 167 A HN 0.406 nan 8.150 nan 0.000 0.444 168 L N -0.007 121.193 121.223 -0.038 0.000 2.554 168 L HA 0.083 4.461 4.340 0.064 0.000 0.226 168 L C 0.621 177.451 176.870 -0.065 0.000 1.137 168 L CA 0.804 55.583 54.840 -0.102 0.000 0.863 168 L CB -0.782 41.146 42.059 -0.217 0.000 0.985 168 L HN 0.084 nan 8.230 nan 0.000 0.451 169 T N -0.494 114.056 114.554 -0.008 0.000 2.749 169 T HA 0.276 4.665 4.350 0.064 0.000 0.295 169 T C 1.273 176.027 174.700 0.090 0.000 0.936 169 T CA 0.370 62.528 62.100 0.096 0.000 1.060 169 T CB 0.851 69.885 68.868 0.277 0.000 0.904 169 T HN 0.357 nan 8.240 nan 0.000 0.500 170 T N -1.574 113.018 114.554 0.064 0.000 3.004 170 T HA 0.054 4.442 4.350 0.064 0.000 0.266 170 T C 2.133 176.867 174.700 0.058 0.000 0.986 170 T CA 0.244 62.366 62.100 0.036 0.000 0.902 170 T CB -0.025 68.839 68.868 -0.007 0.000 1.118 170 T HN 0.486 nan 8.240 nan 0.000 0.522 171 S N 1.750 117.499 115.700 0.083 0.000 2.368 171 S HA 0.091 4.599 4.470 0.064 0.000 0.224 171 S C 1.037 175.696 174.600 0.097 0.000 1.029 171 S CA 0.603 58.850 58.200 0.079 0.000 0.988 171 S CB -0.417 62.833 63.200 0.084 0.000 0.838 171 S HN 0.636 nan 8.310 nan 0.000 0.462 172 S N -0.875 114.909 115.700 0.141 0.000 2.548 172 S HA 0.386 4.894 4.470 0.064 0.000 0.276 172 S C 0.193 174.953 174.600 0.266 0.000 1.129 172 S CA -0.709 57.593 58.200 0.169 0.000 0.931 172 S CB 1.232 64.510 63.200 0.130 0.000 1.068 172 S HN 0.469 nan 8.310 nan 0.000 0.480 173 H N 3.813 122.985 119.070 0.170 0.000 2.423 173 H HA 0.014 4.613 4.556 0.072 0.000 0.297 173 H C 1.615 177.138 175.328 0.325 0.000 1.075 173 H CA 1.126 57.327 56.048 0.255 0.000 1.342 173 H CB 0.185 30.084 29.762 0.230 0.000 1.395 173 H HN 0.509 nan 8.280 nan 0.000 0.530 174 L N 0.648 122.020 121.223 0.249 0.000 2.017 174 L HA -0.184 4.195 4.340 0.064 0.000 0.208 174 L C 2.144 179.153 176.870 0.231 0.000 1.073 174 L CA 1.405 56.347 54.840 0.170 0.000 0.745 174 L CB -0.703 41.399 42.059 0.072 0.000 0.894 174 L HN 0.426 nan 8.230 nan 0.000 0.432 175 M N -0.559 119.162 119.600 0.202 0.000 2.149 175 M HA -0.215 4.303 4.480 0.064 0.000 0.261 175 M C 2.279 178.791 176.300 0.354 0.000 1.064 175 M CA 1.465 56.890 55.300 0.209 0.000 1.102 175 M CB -1.081 31.625 32.600 0.177 0.000 1.369 175 M HN 0.288 nan 8.290 nan 0.000 0.408 176 R N -1.248 119.474 120.500 0.371 0.000 2.083 176 R HA -0.197 4.181 4.340 0.064 0.000 0.237 176 R C 2.058 178.503 176.300 0.241 0.000 1.137 176 R CA 1.902 58.205 56.100 0.339 0.000 0.951 176 R CB -0.421 30.003 30.300 0.206 0.000 0.851 176 R HN 0.441 nan 8.270 nan 0.000 0.434 177 W N -0.617 120.878 121.300 0.325 0.000 2.678 177 W HA -0.049 4.644 4.660 0.055 0.000 0.256 177 W C 1.849 178.544 176.519 0.294 0.000 1.280 177 W CA -0.204 57.287 57.345 0.243 0.000 1.345 177 W CB -0.161 29.346 29.460 0.078 0.000 1.118 177 W HN 0.030 nan 8.180 nan 0.000 0.629 178 F N -0.786 119.327 119.950 0.273 0.000 2.128 178 F HA -0.083 4.459 4.527 0.025 0.000 0.295 178 F C 1.734 177.611 175.800 0.129 0.000 1.100 178 F CA 1.306 59.377 58.000 0.117 0.000 1.260 178 F CB -1.037 37.926 39.000 -0.063 0.000 1.009 178 F HN -0.156 nan 8.300 nan 0.000 0.476 179 W N -0.975 120.341 121.300 0.026 0.000 2.335 179 W HA -0.289 4.412 4.660 0.068 0.000 0.311 179 W C 2.546 178.979 176.519 -0.143 0.000 1.213 179 W CA 1.782 59.043 57.345 -0.139 0.000 1.274 179 W CB -1.138 28.283 29.460 -0.065 0.000 1.148 179 W HN 0.160 nan 8.180 nan 0.000 0.498 180 Y N 0.960 121.296 120.300 0.059 0.000 2.151 180 Y HA -0.315 4.261 4.550 0.045 0.000 0.284 180 Y C 2.284 178.191 175.900 0.011 0.000 1.166 180 Y CA 2.244 60.289 58.100 -0.090 0.000 1.163 180 Y CB -0.857 37.565 38.460 -0.062 0.000 0.974 180 Y HN -0.068 nan 8.280 nan 0.000 0.511 181 A N 0.222 123.216 122.820 0.291 0.000 1.873 181 A HA -0.150 4.208 4.320 0.064 0.000 0.215 181 A C 2.296 179.878 177.584 -0.003 0.000 1.186 181 A CA 1.848 53.995 52.037 0.183 0.000 0.616 181 A CB -1.094 18.025 19.000 0.198 0.000 0.823 181 A HN 0.550 nan 8.150 nan 0.000 0.442 182 I N -0.555 119.932 120.570 -0.137 0.000 2.264 182 I HA -0.234 3.975 4.170 0.064 0.000 0.248 182 I C 2.818 178.904 176.117 -0.051 0.000 1.111 182 I CA 1.549 62.760 61.300 -0.148 0.000 1.382 182 I CB -0.247 37.597 38.000 -0.260 0.000 1.060 182 I HN 0.413 nan 8.210 nan 0.000 0.418 183 S N -0.089 115.563 115.700 -0.080 0.000 2.368 183 S HA -0.196 4.312 4.470 0.064 0.000 0.224 183 S C 2.240 176.797 174.600 -0.072 0.000 1.029 183 S CA 1.502 59.633 58.200 -0.114 0.000 0.988 183 S CB -0.331 62.705 63.200 -0.274 0.000 0.838 183 S HN 0.524 nan 8.310 nan 0.000 0.462 184 C N 1.565 120.809 119.300 -0.093 0.000 2.425 184 C HA 0.111 4.609 4.460 0.064 0.000 0.277 184 C C 3.047 178.101 174.990 0.107 0.000 1.280 184 C CA 0.571 59.616 59.018 0.044 0.000 1.744 184 C CB -1.643 26.127 27.740 0.050 0.000 1.989 184 C HN 0.732 nan 8.230 nan 0.000 0.491 185 A N -1.070 121.780 122.820 0.051 0.000 1.969 185 A HA -0.192 4.166 4.320 0.064 0.000 0.218 185 A C 2.075 179.683 177.584 0.040 0.000 1.169 185 A CA 2.093 54.147 52.037 0.029 0.000 0.635 185 A CB -0.885 18.123 19.000 0.013 0.000 0.810 185 A HN 0.679 nan 8.150 nan 0.000 0.445 186 C N -2.062 117.305 119.300 0.112 0.000 2.450 186 C HA 0.030 4.528 4.460 0.064 0.000 0.279 186 C C 2.321 177.438 174.990 0.212 0.000 1.335 186 C CA 0.626 59.766 59.018 0.204 0.000 1.749 186 C CB -1.504 26.383 27.740 0.245 0.000 1.963 186 C HN 0.679 nan 8.230 nan 0.000 0.501 187 F N 2.998 122.954 119.950 0.011 0.000 2.171 187 F HA -0.071 4.490 4.527 0.055 0.000 0.300 187 F C 2.115 177.915 175.800 0.000 0.000 1.090 187 F CA 1.468 59.481 58.000 0.022 0.000 1.293 187 F CB -0.754 38.248 39.000 0.003 0.000 1.013 187 F HN 0.356 nan 8.300 nan 0.000 0.486 188 I N -2.270 118.261 120.570 -0.065 0.000 2.361 188 I HA -0.183 4.025 4.170 0.064 0.000 0.251 188 I C 1.905 177.924 176.117 -0.163 0.000 1.133 188 I CA 1.397 62.579 61.300 -0.197 0.000 1.413 188 I CB -1.184 36.741 38.000 -0.125 0.000 1.073 188 I HN -0.077 nan 8.210 nan 0.000 0.424 189 V N 1.457 121.273 119.914 -0.163 0.000 2.295 189 V HA -0.225 3.933 4.120 0.064 0.000 0.246 189 V C 2.743 178.760 176.094 -0.129 0.000 1.049 189 V CA 1.959 64.119 62.300 -0.233 0.000 1.024 189 V CB -0.569 30.964 31.823 -0.483 0.000 0.648 189 V HN 0.402 nan 8.190 nan 0.000 0.447 190 V N -0.178 119.701 119.914 -0.057 0.000 2.343 190 V HA -0.258 3.900 4.120 0.064 0.000 0.247 190 V C 2.310 178.290 176.094 -0.191 0.000 1.051 190 V CA 1.996 64.256 62.300 -0.065 0.000 1.036 190 V CB -0.562 31.344 31.823 0.138 0.000 0.654 190 V HN 0.446 nan 8.190 nan 0.000 0.451 191 L N -1.379 119.700 121.223 -0.239 0.000 2.083 191 L HA -0.214 4.165 4.340 0.064 0.000 0.209 191 L C 2.469 179.212 176.870 -0.212 0.000 1.083 191 L CA 1.991 56.649 54.840 -0.303 0.000 0.752 191 L CB -0.724 41.066 42.059 -0.448 0.000 0.899 191 L HN 0.402 nan 8.230 nan 0.000 0.433 192 Y N 1.614 121.752 120.300 -0.269 0.000 2.145 192 Y HA -0.297 4.292 4.550 0.065 0.000 0.286 192 Y C 2.481 178.227 175.900 -0.256 0.000 1.145 192 Y CA 2.013 59.977 58.100 -0.227 0.000 1.148 192 Y CB -0.173 38.160 38.460 -0.212 0.000 0.981 192 Y HN 0.213 nan 8.280 nan 0.000 0.507 193 I N -1.074 119.383 120.570 -0.187 0.000 2.286 193 I HA -0.227 3.982 4.170 0.064 0.000 0.248 193 I C 1.959 177.710 176.117 -0.610 0.000 1.115 193 I CA 1.612 62.626 61.300 -0.478 0.000 1.392 193 I CB -1.089 36.498 38.000 -0.690 0.000 1.065 193 I HN 0.235 nan 8.210 nan 0.000 0.418 194 L N -0.031 120.936 121.223 -0.426 0.000 1.988 194 L HA -0.084 4.294 4.340 0.064 0.000 0.207 194 L C 2.669 179.549 176.870 0.016 0.000 1.071 194 L CA 1.426 56.196 54.840 -0.118 0.000 0.744 194 L CB -0.652 41.311 42.059 -0.160 0.000 0.893 194 L HN 0.280 nan 8.230 nan 0.000 0.433 195 L N -1.172 119.970 121.223 -0.134 0.000 2.109 195 L HA -0.130 4.249 4.340 0.064 0.000 0.207 195 L C 2.174 178.953 176.870 -0.152 0.000 1.086 195 L CA 0.670 55.440 54.840 -0.117 0.000 0.760 195 L CB -0.309 41.652 42.059 -0.163 0.000 0.910 195 L HN 0.087 nan 8.230 nan 0.000 0.437 196 V N -1.562 118.154 119.914 -0.330 0.000 2.502 196 V HA -0.015 4.143 4.120 0.064 0.000 0.234 196 V C 2.301 178.237 176.094 -0.264 0.000 1.072 196 V CA 0.710 62.770 62.300 -0.399 0.000 1.094 196 V CB -0.311 30.981 31.823 -0.886 0.000 0.761 196 V HN 0.197 nan 8.190 nan 0.000 0.489 197 E N -0.087 119.924 120.200 -0.315 0.000 2.001 197 E HA -0.212 4.176 4.350 0.064 0.000 0.195 197 E C 2.071 178.692 176.600 0.035 0.000 1.002 197 E CA 1.681 58.000 56.400 -0.134 0.000 0.819 197 E CB -0.494 29.105 29.700 -0.169 0.000 0.769 197 E HN 0.650 nan 8.360 nan 0.000 0.454 198 W N 0.809 122.026 121.300 -0.137 0.000 2.392 198 W HA 0.059 4.761 4.660 0.070 0.000 0.279 198 W C 2.369 178.573 176.519 -0.525 0.000 1.225 198 W CA 0.613 57.759 57.345 -0.331 0.000 1.233 198 W CB -1.182 28.093 29.460 -0.309 0.000 1.122 198 W HN 0.118 nan 8.180 nan 0.000 0.561 199 A N 0.149 123.017 122.820 0.080 0.000 1.972 199 A HA -0.234 4.124 4.320 0.064 0.000 0.219 199 A C 1.999 179.575 177.584 -0.013 0.000 1.169 199 A CA 1.691 53.816 52.037 0.148 0.000 0.635 199 A CB -0.597 18.518 19.000 0.193 0.000 0.810 199 A HN 0.406 nan 8.150 nan 0.000 0.446 200 Q N -0.686 119.095 119.800 -0.032 0.000 2.096 200 Q HA -0.118 4.260 4.340 0.064 0.000 0.197 200 Q C 1.384 177.345 176.000 -0.065 0.000 0.964 200 Q CA 1.195 56.976 55.803 -0.037 0.000 0.838 200 Q CB -0.166 28.558 28.738 -0.024 0.000 0.906 200 Q HN 0.554 nan 8.270 nan 0.000 0.444 201 D N 1.000 121.350 120.400 -0.084 0.000 2.144 201 D HA -0.131 4.547 4.640 0.064 0.000 0.199 201 D C 1.782 177.968 176.300 -0.189 0.000 0.984 201 D CA 1.279 55.210 54.000 -0.114 0.000 0.834 201 D CB -0.232 40.505 40.800 -0.105 0.000 0.955 201 D HN 0.243 nan 8.370 nan 0.000 0.465 202 A N 1.218 123.853 122.820 -0.308 0.000 1.908 202 A HA -0.263 4.095 4.320 0.064 0.000 0.218 202 A C 2.052 179.560 177.584 -0.127 0.000 1.181 202 A CA 1.705 53.564 52.037 -0.298 0.000 0.627 202 A CB -0.429 18.325 19.000 -0.411 0.000 0.818 202 A HN 0.189 nan 8.150 nan 0.000 0.445 203 K N -0.379 119.971 120.400 -0.082 0.000 2.026 203 K HA -0.079 4.279 4.320 0.064 0.000 0.208 203 K C 2.251 178.827 176.600 -0.039 0.000 1.048 203 K CA 1.263 57.527 56.287 -0.038 0.000 0.929 203 K CB -0.377 32.109 32.500 -0.023 0.000 0.713 203 K HN 0.429 nan 8.250 nan 0.000 0.439 204 A N 1.118 123.908 122.820 -0.049 0.000 2.070 204 A HA -0.046 4.312 4.320 0.064 0.000 0.220 204 A C 2.122 179.680 177.584 -0.045 0.000 1.159 204 A CA 1.685 53.698 52.037 -0.040 0.000 0.656 204 A CB -0.409 18.567 19.000 -0.040 0.000 0.800 204 A HN 0.347 nan 8.150 nan 0.000 0.453 205 A N -2.066 120.716 122.820 -0.064 0.000 2.308 205 A HA 0.443 4.802 4.320 0.064 0.000 0.217 205 A C 1.694 179.260 177.584 -0.030 0.000 1.216 205 A CA 1.064 53.066 52.037 -0.059 0.000 0.864 205 A CB -0.645 18.295 19.000 -0.099 0.000 0.902 205 A HN 1.801 nan 8.150 nan 0.000 0.499 206 G N -0.546 108.242 108.800 -0.021 0.000 2.147 206 G HA2 -0.265 3.733 3.960 0.064 0.000 0.244 206 G HA3 -0.265 3.733 3.960 0.064 0.000 0.244 206 G C 0.625 175.546 174.900 0.035 0.000 1.005 206 G CA 1.246 46.351 45.100 0.009 0.000 0.713 206 G HN 1.327 nan 8.290 nan 0.000 0.515 207 T N -3.601 110.953 114.554 -0.000 0.000 3.145 207 T HA 0.662 5.050 4.350 0.064 0.000 0.281 207 T C 2.154 176.841 174.700 -0.023 0.000 1.003 207 T CA 1.169 63.260 62.100 -0.015 0.000 0.901 207 T CB 0.736 69.574 68.868 -0.050 0.000 1.112 207 T HN 1.335 nan 8.240 nan 0.000 0.535 208 A N 3.778 126.601 122.820 0.005 0.000 1.915 208 A HA -0.268 4.090 4.320 0.064 0.000 0.220 208 A C 2.188 179.808 177.584 0.060 0.000 1.198 208 A CA 2.269 54.338 52.037 0.054 0.000 0.647 208 A CB -0.955 18.064 19.000 0.033 0.000 0.825 208 A HN 0.788 nan 8.150 nan 0.000 0.456 209 D N -0.015 120.392 120.400 0.012 0.000 2.156 209 D HA -0.237 4.441 4.640 0.064 0.000 0.190 209 D C 1.844 178.100 176.300 -0.073 0.000 0.998 209 D CA 1.822 55.815 54.000 -0.012 0.000 0.842 209 D CB -0.819 39.986 40.800 0.008 0.000 0.974 209 D HN 0.429 nan 8.370 nan 0.000 0.447 210 I N 0.180 120.629 120.570 -0.203 0.000 2.286 210 I HA -0.189 4.019 4.170 0.064 0.000 0.248 210 I C 2.266 178.249 176.117 -0.224 0.000 1.115 210 I CA 0.787 61.871 61.300 -0.360 0.000 1.392 210 I CB -0.539 36.847 38.000 -1.024 0.000 1.065 210 I HN -0.019 nan 8.210 nan 0.000 0.418 211 F N 0.511 120.312 119.950 -0.249 0.000 2.171 211 F HA -0.191 4.373 4.527 0.062 0.000 0.300 211 F C 2.569 178.322 175.800 -0.078 0.000 1.090 211 F CA 1.771 59.682 58.000 -0.148 0.000 1.293 211 F CB -0.573 38.362 39.000 -0.108 0.000 1.013 211 F HN 0.038 nan 8.300 nan 0.000 0.486 212 S N -0.515 115.134 115.700 -0.084 0.000 2.368 212 S HA -0.193 4.316 4.470 0.064 0.000 0.225 212 S C 1.981 176.474 174.600 -0.179 0.000 1.030 212 S CA 1.820 59.945 58.200 -0.125 0.000 0.999 212 S CB -0.637 62.550 63.200 -0.021 0.000 0.844 212 S HN 0.472 nan 8.310 nan 0.000 0.459 213 T N 2.746 117.213 114.554 -0.145 0.000 2.746 213 T HA 0.051 4.439 4.350 0.064 0.000 0.267 213 T C 1.726 176.350 174.700 -0.127 0.000 1.039 213 T CA 0.974 63.009 62.100 -0.109 0.000 1.142 213 T CB -0.342 68.474 68.868 -0.086 0.000 0.866 213 T HN 0.265 nan 8.240 nan 0.000 0.444 214 L N 0.609 121.711 121.223 -0.201 0.000 2.156 214 L HA 0.036 4.415 4.340 0.064 0.000 0.208 214 L C 2.697 179.452 176.870 -0.191 0.000 1.095 214 L CA 1.047 55.807 54.840 -0.134 0.000 0.770 214 L CB -0.487 41.466 42.059 -0.176 0.000 0.914 214 L HN 0.203 nan 8.230 nan 0.000 0.439 215 K N 1.049 121.151 120.400 -0.496 0.000 2.025 215 K HA -0.195 4.163 4.320 0.064 0.000 0.207 215 K C 2.219 178.664 176.600 -0.259 0.000 1.049 215 K CA 1.293 57.260 56.287 -0.533 0.000 0.933 215 K CB -0.043 31.976 32.500 -0.803 0.000 0.714 215 K HN 0.233 nan 8.250 nan 0.000 0.438 216 L N 1.364 122.476 121.223 -0.186 0.000 2.017 216 L HA -0.168 4.210 4.340 0.064 0.000 0.208 216 L C 2.521 179.368 176.870 -0.038 0.000 1.073 216 L CA 0.974 55.759 54.840 -0.092 0.000 0.745 216 L CB -0.226 41.796 42.059 -0.062 0.000 0.894 216 L HN 0.342 nan 8.230 nan 0.000 0.432 217 L N -0.864 120.354 121.223 -0.009 0.000 1.989 217 L HA -0.270 4.108 4.340 0.064 0.000 0.211 217 L C 2.431 179.351 176.870 0.083 0.000 1.071 217 L CA 2.174 57.057 54.840 0.072 0.000 0.749 217 L CB -0.438 41.703 42.059 0.137 0.000 0.890 217 L HN 0.261 nan 8.230 nan 0.000 0.431 218 T N -0.596 113.962 114.554 0.007 0.000 2.652 218 T HA -0.202 4.186 4.350 0.064 0.000 0.267 218 T C 1.876 176.457 174.700 -0.199 0.000 1.039 218 T CA 1.780 63.779 62.100 -0.169 0.000 1.153 218 T CB -0.379 68.238 68.868 -0.419 0.000 0.863 218 T HN 0.223 nan 8.240 nan 0.000 0.428 219 V N 1.118 120.935 119.914 -0.161 0.000 2.295 219 V HA -0.146 4.012 4.120 0.064 0.000 0.246 219 V C 2.668 178.824 176.094 0.103 0.000 1.049 219 V CA 1.382 63.645 62.300 -0.062 0.000 1.024 219 V CB -0.720 31.044 31.823 -0.099 0.000 0.648 219 V HN 0.315 nan 8.190 nan 0.000 0.447 220 V N -0.677 119.290 119.914 0.088 0.000 2.358 220 V HA -0.264 3.894 4.120 0.064 0.000 0.246 220 V C 2.485 178.694 176.094 0.193 0.000 1.047 220 V CA 1.836 64.210 62.300 0.122 0.000 1.035 220 V CB -0.576 31.296 31.823 0.081 0.000 0.658 220 V HN 0.399 nan 8.190 nan 0.000 0.452 221 M N -1.665 118.078 119.600 0.239 0.000 2.132 221 M HA -0.129 4.389 4.480 0.064 0.000 0.263 221 M C 2.078 178.658 176.300 0.468 0.000 1.065 221 M CA 1.553 57.029 55.300 0.293 0.000 1.122 221 M CB -1.239 31.553 32.600 0.320 0.000 1.365 221 M HN 0.463 nan 8.290 nan 0.000 0.411 222 W N 0.868 122.310 121.300 0.237 0.000 2.374 222 W HA -0.060 4.635 4.660 0.058 0.000 0.288 222 W C 2.249 178.963 176.519 0.325 0.000 1.218 222 W CA 0.761 58.267 57.345 0.268 0.000 1.245 222 W CB -1.124 28.441 29.460 0.174 0.000 1.126 222 W HN 0.167 nan 8.180 nan 0.000 0.545 223 L N -0.461 121.102 121.223 0.567 0.000 2.275 223 L HA -0.066 4.312 4.340 0.064 0.000 0.215 223 L C 2.523 179.579 176.870 0.309 0.000 1.119 223 L CA 1.235 56.358 54.840 0.471 0.000 0.790 223 L CB -1.191 41.064 42.059 0.327 0.000 0.919 223 L HN 0.091 nan 8.230 nan 0.000 0.443 224 G N -1.012 107.929 108.800 0.235 0.000 2.422 224 G HA2 -0.261 3.737 3.960 0.064 0.000 0.218 224 G HA3 -0.261 3.737 3.960 0.064 0.000 0.218 224 G C 1.207 176.144 174.900 0.062 0.000 1.140 224 G CA 0.359 45.512 45.100 0.089 0.000 0.775 224 G HN 0.262 nan 8.290 nan 0.000 0.545 225 Y N 1.747 122.094 120.300 0.078 0.000 2.145 225 Y HA -0.056 4.530 4.550 0.061 0.000 0.286 225 Y C 0.555 176.618 175.900 0.272 0.000 1.145 225 Y CA 1.670 59.866 58.100 0.160 0.000 1.148 225 Y CB -1.267 37.072 38.460 -0.201 0.000 0.981 225 Y HN 0.247 nan 8.280 nan 0.000 0.507 226 P HA -0.125 nan 4.420 nan 0.000 0.222 226 P C 1.322 178.909 177.300 0.480 0.000 1.147 226 P CA 1.564 64.847 63.100 0.306 0.000 0.790 226 P CB -0.051 31.711 31.700 0.102 0.000 0.780 227 I N -0.655 120.124 120.570 0.348 0.000 2.277 227 I HA -0.147 4.061 4.170 0.064 0.000 0.243 227 I C 2.516 178.787 176.117 0.257 0.000 1.094 227 I CA 0.979 62.450 61.300 0.286 0.000 1.393 227 I CB -0.684 37.426 38.000 0.184 0.000 1.078 227 I HN -0.214 nan 8.210 nan 0.000 0.417 228 V N -0.063 119.962 119.914 0.186 0.000 2.343 228 V HA -0.303 3.855 4.120 0.064 0.000 0.247 228 V C 2.146 178.357 176.094 0.196 0.000 1.051 228 V CA 1.970 64.294 62.300 0.039 0.000 1.036 228 V CB -0.767 30.865 31.823 -0.317 0.000 0.654 228 V HN 0.580 nan 8.190 nan 0.000 0.451 229 W N 0.853 122.320 121.300 0.278 0.000 2.335 229 W HA -0.218 4.484 4.660 0.069 0.000 0.311 229 W C 2.488 179.176 176.519 0.283 0.000 1.213 229 W CA 2.255 59.824 57.345 0.374 0.000 1.274 229 W CB -0.260 29.458 29.460 0.431 0.000 1.148 229 W HN 0.187 nan 8.180 nan 0.000 0.498 230 A N -0.476 122.761 122.820 0.695 0.000 2.015 230 A HA -0.110 4.249 4.320 0.064 0.000 0.219 230 A C 1.930 179.678 177.584 0.273 0.000 1.163 230 A CA 1.543 53.915 52.037 0.557 0.000 0.646 230 A CB -0.769 18.553 19.000 0.536 0.000 0.806 230 A HN 0.399 nan 8.150 nan 0.000 0.448 231 L N -1.236 120.090 121.223 0.171 0.000 2.416 231 L HA 0.156 4.534 4.340 0.064 0.000 0.216 231 L C 1.800 178.675 176.870 0.010 0.000 1.098 231 L CA 0.094 54.969 54.840 0.058 0.000 0.840 231 L CB -0.441 41.644 42.059 0.044 0.000 0.981 231 L HN 0.441 nan 8.230 nan 0.000 0.462 232 G N -0.236 108.566 108.800 0.002 0.000 2.553 232 G HA2 0.243 4.242 3.960 0.064 0.000 0.278 232 G HA3 0.243 4.242 3.960 0.064 0.000 0.278 232 G C 1.207 176.081 174.900 -0.044 0.000 1.349 232 G CA 0.210 45.295 45.100 -0.024 0.000 1.037 232 G HN -0.012 nan 8.290 nan 0.000 0.508 233 V N -2.329 117.571 119.914 -0.022 0.000 2.546 233 V HA -0.151 4.007 4.120 0.064 0.000 0.254 233 V C 2.133 178.212 176.094 -0.024 0.000 1.076 233 V CA 2.605 64.909 62.300 0.007 0.000 1.087 233 V CB -0.768 31.059 31.823 0.007 0.000 0.674 233 V HN 0.674 nan 8.190 nan 0.000 0.470 234 E N 0.839 120.884 120.200 -0.258 0.000 2.285 234 E HA 0.168 4.556 4.350 0.064 0.000 0.194 234 E C 1.827 178.127 176.600 -0.499 0.000 0.997 234 E CA 1.011 57.090 56.400 -0.536 0.000 0.845 234 E CB -0.076 28.895 29.700 -1.214 0.000 0.782 234 E HN 0.783 nan 8.360 nan 0.000 0.491 235 G N -0.726 107.878 108.800 -0.327 0.000 3.198 235 G HA2 -0.020 3.978 3.960 0.064 0.000 0.203 235 G HA3 -0.020 3.978 3.960 0.064 0.000 0.203 235 G C 0.833 175.867 174.900 0.223 0.000 1.950 235 G CA 0.065 45.177 45.100 0.019 0.000 0.798 235 G HN 0.127 nan 8.290 nan 0.000 0.720 236 V N 0.814 120.807 119.914 0.132 0.000 3.461 236 V HA 0.380 4.539 4.120 0.064 0.000 0.267 236 V C 1.699 177.673 176.094 -0.201 0.000 1.186 236 V CA 1.531 63.671 62.300 -0.267 0.000 1.154 236 V CB -0.716 30.801 31.823 -0.510 0.000 0.802 236 V HN 1.686 nan 8.190 nan 0.000 0.474 237 A N -0.718 122.091 122.820 -0.019 0.000 2.791 237 A HA -0.171 4.188 4.320 0.064 0.000 0.292 237 A C 1.251 178.811 177.584 -0.040 0.000 1.487 237 A CA 1.124 53.172 52.037 0.019 0.000 0.760 237 A CB -2.240 16.836 19.000 0.127 0.000 1.031 237 A HN 1.595 nan 8.150 nan 0.000 0.503 238 V N -3.445 116.420 119.914 -0.081 0.000 3.174 238 V HA 0.467 4.625 4.120 0.064 0.000 0.254 238 V C 0.903 176.936 176.094 -0.101 0.000 1.120 238 V CA 1.066 63.308 62.300 -0.095 0.000 1.114 238 V CB -0.156 31.601 31.823 -0.110 0.000 0.756 238 V HN 0.556 nan 8.190 nan 0.000 0.467 239 L N 1.557 122.733 121.223 -0.078 0.000 2.317 239 L HA 0.581 4.959 4.340 0.064 0.000 0.281 239 L C -2.418 174.419 176.870 -0.054 0.000 1.024 239 L CA -1.923 52.857 54.840 -0.100 0.000 0.810 239 L CB 1.989 44.036 42.059 -0.020 0.000 1.240 239 L HN 0.036 nan 8.230 nan 0.000 0.427 240 P HA -0.019 nan 4.420 nan 0.000 0.272 240 P C 0.712 178.109 177.300 0.162 0.000 1.240 240 P CA -0.304 62.818 63.100 0.037 0.000 0.791 240 P CB 0.921 32.641 31.700 0.032 0.000 0.978 241 V N 2.149 122.166 119.914 0.173 0.000 2.392 241 V HA -0.177 3.981 4.120 0.064 0.000 0.249 241 V C 2.043 178.271 176.094 0.223 0.000 1.059 241 V CA 2.842 65.256 62.300 0.190 0.000 1.051 241 V CB -1.466 30.488 31.823 0.218 0.000 0.658 241 V HN 0.789 nan 8.190 nan 0.000 0.455 242 G N -2.071 106.885 108.800 0.259 0.000 2.422 242 G HA2 -0.244 3.754 3.960 0.064 0.000 0.218 242 G HA3 -0.244 3.754 3.960 0.064 0.000 0.218 242 G C 1.325 176.398 174.900 0.289 0.000 1.140 242 G CA 1.080 46.325 45.100 0.242 0.000 0.775 242 G HN 0.593 nan 8.290 nan 0.000 0.545 243 Y N 0.384 120.769 120.300 0.142 0.000 2.206 243 Y HA -0.001 4.587 4.550 0.063 0.000 0.292 243 Y C 3.237 179.202 175.900 0.108 0.000 1.123 243 Y CA 1.306 59.486 58.100 0.135 0.000 1.142 243 Y CB -0.912 37.589 38.460 0.068 0.000 1.006 243 Y HN 0.190 nan 8.280 nan 0.000 0.518 244 T N -1.522 113.167 114.554 0.225 0.000 2.720 244 T HA -0.230 4.159 4.350 0.064 0.000 0.268 244 T C 2.424 177.154 174.700 0.050 0.000 1.037 244 T CA 1.797 63.923 62.100 0.043 0.000 1.144 244 T CB -0.545 68.353 68.868 0.049 0.000 0.864 244 T HN 0.342 nan 8.240 nan 0.000 0.444 245 S N -1.055 114.759 115.700 0.190 0.000 2.356 245 S HA -0.091 4.417 4.470 0.064 0.000 0.223 245 S C 1.715 176.411 174.600 0.161 0.000 1.032 245 S CA 1.570 59.900 58.200 0.217 0.000 1.005 245 S CB -0.701 62.558 63.200 0.099 0.000 0.867 245 S HN 0.790 nan 8.310 nan 0.000 0.449 246 W N 1.406 122.758 121.300 0.086 0.000 2.374 246 W HA 0.009 4.707 4.660 0.063 0.000 0.288 246 W C 2.607 179.143 176.519 0.029 0.000 1.218 246 W CA 0.728 58.098 57.345 0.041 0.000 1.245 246 W CB -0.289 29.143 29.460 -0.048 0.000 1.126 246 W HN 0.427 nan 8.180 nan 0.000 0.545 247 A N -1.057 121.898 122.820 0.226 0.000 1.898 247 A HA -0.214 4.145 4.320 0.064 0.000 0.216 247 A C 1.558 179.164 177.584 0.037 0.000 1.181 247 A CA 1.388 53.464 52.037 0.066 0.000 0.620 247 A CB -1.202 17.749 19.000 -0.082 0.000 0.819 247 A HN 0.358 nan 8.150 nan 0.000 0.442 248 Y N 0.630 120.993 120.300 0.106 0.000 2.200 248 Y HA -0.116 4.471 4.550 0.061 0.000 0.290 248 Y C 3.043 179.022 175.900 0.131 0.000 1.137 248 Y CA 1.147 59.298 58.100 0.086 0.000 1.163 248 Y CB -0.747 37.865 38.460 0.253 0.000 0.988 248 Y HN 0.262 nan 8.280 nan 0.000 0.518 249 S N -0.197 115.701 115.700 0.330 0.000 2.382 249 S HA -0.212 4.297 4.470 0.064 0.000 0.228 249 S C 2.334 177.059 174.600 0.209 0.000 1.027 249 S CA 1.015 59.357 58.200 0.236 0.000 0.991 249 S CB -0.637 62.538 63.200 -0.042 0.000 0.823 249 S HN 0.504 nan 8.310 nan 0.000 0.469 250 A N 1.449 124.422 122.820 0.256 0.000 1.873 250 A HA 0.008 4.366 4.320 0.064 0.000 0.215 250 A C 2.118 179.767 177.584 0.109 0.000 1.186 250 A CA 1.113 53.279 52.037 0.214 0.000 0.616 250 A CB -0.736 18.382 19.000 0.197 0.000 0.823 250 A HN 0.441 nan 8.150 nan 0.000 0.442 251 L N -0.495 120.751 121.223 0.038 0.000 2.046 251 L HA -0.216 4.162 4.340 0.064 0.000 0.208 251 L C 2.167 179.069 176.870 0.053 0.000 1.077 251 L CA 1.548 56.358 54.840 -0.050 0.000 0.747 251 L CB -0.670 41.120 42.059 -0.447 0.000 0.896 251 L HN 0.293 nan 8.230 nan 0.000 0.432 252 D N 0.207 120.663 120.400 0.093 0.000 2.117 252 D HA -0.164 4.514 4.640 0.064 0.000 0.197 252 D C 2.252 178.384 176.300 -0.280 0.000 0.987 252 D CA 1.226 55.222 54.000 -0.006 0.000 0.829 252 D CB -0.135 40.728 40.800 0.105 0.000 0.961 252 D HN 0.295 nan 8.370 nan 0.000 0.460 253 I N 0.131 120.624 120.570 -0.129 0.000 2.335 253 I HA -0.232 3.976 4.170 0.064 0.000 0.251 253 I C 2.134 178.290 176.117 0.064 0.000 1.129 253 I CA 0.656 61.941 61.300 -0.026 0.000 1.402 253 I CB 0.045 38.167 38.000 0.203 0.000 1.069 253 I HN -0.065 nan 8.210 nan 0.000 0.424 254 V N 0.297 120.261 119.914 0.083 0.000 2.492 254 V HA 0.001 4.159 4.120 0.064 0.000 0.241 254 V C 2.528 178.737 176.094 0.191 0.000 1.041 254 V CA 1.428 63.821 62.300 0.154 0.000 1.057 254 V CB -0.628 31.280 31.823 0.142 0.000 0.711 254 V HN 0.401 nan 8.190 nan 0.000 0.468 255 A N -0.426 122.481 122.820 0.145 0.000 2.067 255 A HA -0.148 4.210 4.320 0.064 0.000 0.219 255 A C 2.196 179.802 177.584 0.036 0.000 1.158 255 A CA 1.774 53.899 52.037 0.147 0.000 0.661 255 A CB -0.173 18.936 19.000 0.181 0.000 0.801 255 A HN 0.567 nan 8.150 nan 0.000 0.452 256 K N -2.179 118.223 120.400 0.003 0.000 2.324 256 K HA 0.164 4.522 4.320 0.064 0.000 0.222 256 K C 1.817 178.626 176.600 0.348 0.000 1.107 256 K CA 0.573 56.890 56.287 0.050 0.000 0.873 256 K CB -0.233 32.152 32.500 -0.193 0.000 1.270 256 K HN 0.362 nan 8.250 nan 0.000 0.456 257 Y N 1.987 122.504 120.300 0.361 0.000 2.092 257 Y HA -0.133 4.456 4.550 0.065 0.000 0.282 257 Y C 2.383 178.559 175.900 0.461 0.000 1.126 257 Y CA 0.743 59.102 58.100 0.432 0.000 1.111 257 Y CB -1.286 37.351 38.460 0.296 0.000 0.987 257 Y HN 0.112 nan 8.280 nan 0.000 0.489 258 I N -2.257 118.608 120.570 0.491 0.000 2.286 258 I HA -0.230 3.979 4.170 0.064 0.000 0.248 258 I C 2.367 178.714 176.117 0.384 0.000 1.115 258 I CA 1.668 63.214 61.300 0.411 0.000 1.392 258 I CB -0.836 37.334 38.000 0.282 0.000 1.065 258 I HN 0.084 nan 8.210 nan 0.000 0.418 259 F N 2.658 122.736 119.950 0.213 0.000 2.161 259 F HA -0.132 4.434 4.527 0.065 0.000 0.300 259 F C 2.338 178.194 175.800 0.093 0.000 1.089 259 F CA 1.603 59.687 58.000 0.140 0.000 1.282 259 F CB -0.472 38.608 39.000 0.133 0.000 1.010 259 F HN 0.121 nan 8.300 nan 0.000 0.485 260 A N -0.196 122.767 122.820 0.238 0.000 1.968 260 A HA -0.092 4.266 4.320 0.064 0.000 0.217 260 A C 2.095 179.446 177.584 -0.390 0.000 1.169 260 A CA 1.130 53.086 52.037 -0.134 0.000 0.638 260 A CB -1.503 17.457 19.000 -0.066 0.000 0.812 260 A HN 0.550 nan 8.150 nan 0.000 0.446 261 F N 0.900 120.766 119.950 -0.141 0.000 2.102 261 F HA -0.128 4.437 4.527 0.063 0.000 0.298 261 F C 1.860 177.626 175.800 -0.056 0.000 1.105 261 F CA 1.716 59.720 58.000 0.006 0.000 1.239 261 F CB -0.312 38.854 39.000 0.276 0.000 0.991 261 F HN 0.135 nan 8.300 nan 0.000 0.474 262 L N -0.417 120.766 121.223 -0.067 0.000 2.046 262 L HA -0.210 4.168 4.340 0.064 0.000 0.208 262 L C 2.423 179.129 176.870 -0.273 0.000 1.077 262 L CA 0.881 55.624 54.840 -0.163 0.000 0.747 262 L CB -0.917 41.117 42.059 -0.042 0.000 0.896 262 L HN 0.285 nan 8.230 nan 0.000 0.432 263 L N -0.426 120.567 121.223 -0.384 0.000 2.027 263 L HA -0.175 4.203 4.340 0.064 0.000 0.206 263 L C 2.264 179.001 176.870 -0.220 0.000 1.074 263 L CA 1.754 56.383 54.840 -0.351 0.000 0.745 263 L CB -0.516 41.221 42.059 -0.538 0.000 0.898 263 L HN 0.059 nan 8.230 nan 0.000 0.433 264 L N -0.169 120.862 121.223 -0.320 0.000 2.141 264 L HA -0.160 4.218 4.340 0.064 0.000 0.209 264 L C 2.375 179.086 176.870 -0.264 0.000 1.094 264 L CA 1.555 56.233 54.840 -0.270 0.000 0.763 264 L CB -1.392 40.467 42.059 -0.334 0.000 0.908 264 L HN 0.509 nan 8.230 nan 0.000 0.437 265 N N -1.371 117.083 118.700 -0.408 0.000 2.166 265 N HA -0.281 4.497 4.740 0.064 0.000 0.186 265 N C 2.125 177.525 175.510 -0.184 0.000 1.019 265 N CA 1.121 53.937 53.050 -0.390 0.000 0.856 265 N CB -0.037 38.083 38.487 -0.613 0.000 0.993 265 N HN 0.363 nan 8.380 nan 0.000 0.426 266 Y N 1.373 121.533 120.300 -0.234 0.000 2.133 266 Y HA -0.149 4.440 4.550 0.065 0.000 0.287 266 Y C 2.305 178.126 175.900 -0.133 0.000 1.134 266 Y CA 1.044 59.051 58.100 -0.155 0.000 1.133 266 Y CB -0.664 37.709 38.460 -0.144 0.000 0.987 266 Y HN 0.040 nan 8.280 nan 0.000 0.502 267 L N 0.018 121.194 121.223 -0.078 0.000 2.043 267 L HA -0.229 4.150 4.340 0.064 0.000 0.212 267 L C 2.588 179.332 176.870 -0.210 0.000 1.075 267 L CA 2.696 57.453 54.840 -0.138 0.000 0.752 267 L CB -1.340 40.688 42.059 -0.052 0.000 0.891 267 L HN 0.444 nan 8.230 nan 0.000 0.432 268 T N -2.560 111.885 114.554 -0.182 0.000 3.007 268 T HA -0.075 4.313 4.350 0.064 0.000 0.270 268 T C 1.741 176.333 174.700 -0.180 0.000 1.107 268 T CA 1.426 63.430 62.100 -0.159 0.000 1.118 268 T CB -0.131 68.657 68.868 -0.132 0.000 0.889 268 T HN 0.466 nan 8.240 nan 0.000 0.506 269 S N 0.916 116.467 115.700 -0.247 0.000 2.502 269 S HA 0.213 4.721 4.470 0.064 0.000 0.215 269 S C 0.668 175.081 174.600 -0.311 0.000 1.009 269 S CA -0.127 57.929 58.200 -0.241 0.000 0.908 269 S CB 0.145 63.214 63.200 -0.218 0.000 0.801 269 S HN 0.544 nan 8.310 nan 0.000 0.505 270 N N 0.882 119.312 118.700 -0.451 0.000 2.517 270 N HA 0.169 4.948 4.740 0.064 0.000 0.285 270 N C 0.602 175.944 175.510 -0.279 0.000 1.528 270 N CA -0.123 52.665 53.050 -0.436 0.000 0.892 270 N CB 0.491 38.493 38.487 -0.808 0.000 1.356 270 N HN 0.294 nan 8.380 nan 0.000 0.495 271 E N 0.719 120.800 120.200 -0.198 0.000 2.130 271 E HA -0.184 4.204 4.350 0.064 0.000 0.196 271 E C 1.826 178.372 176.600 -0.091 0.000 0.998 271 E CA 1.610 57.935 56.400 -0.124 0.000 0.806 271 E CB -0.051 29.589 29.700 -0.101 0.000 0.738 271 E HN 0.492 nan 8.360 nan 0.000 0.459 272 G N 0.563 109.309 108.800 -0.091 0.000 2.408 272 G HA2 -0.235 3.763 3.960 0.064 0.000 0.217 272 G HA3 -0.235 3.763 3.960 0.064 0.000 0.217 272 G C 1.607 176.476 174.900 -0.051 0.000 1.150 272 G CA 0.677 45.739 45.100 -0.063 0.000 0.776 272 G HN 0.307 nan 8.290 nan 0.000 0.542 273 V N 1.353 121.232 119.914 -0.058 0.000 2.427 273 V HA -0.133 4.025 4.120 0.064 0.000 0.248 273 V C 3.001 179.089 176.094 -0.009 0.000 1.051 273 V CA 2.134 64.419 62.300 -0.025 0.000 1.048 273 V CB -0.024 31.798 31.823 -0.002 0.000 0.666 273 V HN 0.350 nan 8.190 nan 0.000 0.456 274 V N -2.589 117.317 119.914 -0.013 0.000 3.129 274 V HA -0.016 4.142 4.120 0.064 0.000 0.259 274 V C 2.289 178.371 176.094 -0.020 0.000 1.116 274 V CA 1.743 64.041 62.300 -0.003 0.000 1.127 274 V CB -0.417 31.413 31.823 0.012 0.000 0.742 274 V HN 0.455 nan 8.190 nan 0.000 0.474 275 S N 0.765 116.448 115.700 -0.027 0.000 2.356 275 S HA 0.345 4.853 4.470 0.064 0.000 0.223 275 S C 1.243 175.829 174.600 -0.023 0.000 1.032 275 S CA 1.330 59.514 58.200 -0.026 0.000 1.005 275 S CB -0.628 62.554 63.200 -0.029 0.000 0.867 275 S HN 1.586 nan 8.310 nan 0.000 0.449 276 G N 0.000 108.787 108.800 -0.022 0.000 5.446 276 G HA2 0.000 3.998 3.960 0.064 0.000 0.244 276 G HA3 0.000 3.998 3.960 0.064 0.000 0.244 276 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925