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 3bu8_1_B DATA FIRST_RESID 43 DATA SEQUENCE AGEARLEEAV NRWVLKFYFH EALRAFRGSR YGDFRQIRDI MQALLVRPLG DATA SEQUENCE KEHTVSRLLR VMQCLSRIEE GENLDCSFDM EAELTPLESA INVLEMIKTE DATA SEQUENCE FTLTEAVVES SRKLVKEAAV IICIKNKEFE KASKILKKHM SKDPTTQKLR DATA SEQUENCE NDLLNIIREK NLAHPVIQNF SYETFQQKML RFLESHLDDA EPYLLTMAKK DATA SEQUENCE ALKSESA 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.572 177.584 -0.021 0.000 1.274 43 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 43 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 44 G N 0.052 108.841 108.800 -0.019 0.000 2.404 44 G HA2 0.002 3.961 3.960 -0.002 0.000 0.215 44 G HA3 0.002 3.961 3.960 -0.002 0.000 0.215 44 G C 1.000 175.885 174.900 -0.026 0.000 1.174 44 G CA 1.639 46.725 45.100 -0.023 0.000 0.780 44 G HN 0.523 nan 8.290 nan 0.000 0.537 45 E N 0.743 120.931 120.200 -0.020 0.000 2.219 45 E HA -0.062 4.287 4.350 -0.002 0.000 0.198 45 E C 2.599 179.183 176.600 -0.026 0.000 0.998 45 E CA 1.211 57.600 56.400 -0.019 0.000 0.818 45 E CB -0.295 29.398 29.700 -0.012 0.000 0.741 45 E HN 0.431 nan 8.360 nan 0.000 0.477 46 A N -0.072 122.731 122.820 -0.028 0.000 2.081 46 A HA 0.014 4.333 4.320 -0.002 0.000 0.214 46 A C 2.036 179.591 177.584 -0.048 0.000 1.158 46 A CA 0.802 52.819 52.037 -0.033 0.000 0.724 46 A CB -0.121 18.863 19.000 -0.027 0.000 0.826 46 A HN 0.074 nan 8.150 nan 0.000 0.463 47 R N -0.264 120.205 120.500 -0.051 0.000 2.062 47 R HA 0.036 4.375 4.340 -0.002 0.000 0.229 47 R C 1.859 178.102 176.300 -0.095 0.000 1.128 47 R CA 1.249 57.308 56.100 -0.068 0.000 0.960 47 R CB -0.356 29.909 30.300 -0.059 0.000 0.855 47 R HN 0.489 nan 8.270 nan 0.000 0.432 48 L N 0.605 121.778 121.223 -0.082 0.000 2.079 48 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 48 L C 2.617 179.419 176.870 -0.113 0.000 1.081 48 L CA 1.476 56.255 54.840 -0.101 0.000 0.752 48 L CB -0.468 41.557 42.059 -0.056 0.000 0.896 48 L HN 0.377 nan 8.230 nan 0.000 0.433 49 E N 0.242 120.397 120.200 -0.075 0.000 2.072 49 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 49 E C 2.012 178.561 176.600 -0.086 0.000 0.985 49 E CA 1.183 57.548 56.400 -0.059 0.000 0.801 49 E CB 0.117 29.798 29.700 -0.032 0.000 0.750 49 E HN 0.491 nan 8.360 nan 0.000 0.452 50 E N 0.003 120.143 120.200 -0.100 0.000 2.058 50 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 50 E C 1.974 178.460 176.600 -0.190 0.000 0.997 50 E CA 1.218 57.550 56.400 -0.113 0.000 0.801 50 E CB -0.134 29.503 29.700 -0.104 0.000 0.746 50 E HN 0.312 nan 8.360 nan 0.000 0.450 51 A N 0.442 123.089 122.820 -0.288 0.000 1.883 51 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 51 A C 2.458 179.611 177.584 -0.717 0.000 1.186 51 A CA 1.547 53.253 52.037 -0.551 0.000 0.624 51 A CB -0.730 17.888 19.000 -0.636 0.000 0.822 51 A HN 0.159 nan 8.150 nan 0.000 0.444 52 V N 0.951 120.606 119.914 -0.432 0.000 2.295 52 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 52 V C 2.298 178.406 176.094 0.023 0.000 1.049 52 V CA 2.114 64.331 62.300 -0.138 0.000 1.024 52 V CB -1.114 30.724 31.823 0.024 0.000 0.648 52 V HN 0.543 nan 8.190 nan 0.000 0.447 53 N N 0.426 119.118 118.700 -0.014 0.000 2.094 53 N HA -0.186 4.553 4.740 -0.002 0.000 0.191 53 N C 1.949 177.509 175.510 0.082 0.000 1.023 53 N CA 1.543 54.623 53.050 0.050 0.000 0.857 53 N CB -0.407 38.088 38.487 0.012 0.000 1.013 53 N HN 0.474 nan 8.380 nan 0.000 0.426 54 R N -0.658 119.844 120.500 0.003 0.000 2.092 54 R HA -0.077 4.262 4.340 -0.002 0.000 0.231 54 R C 1.937 178.370 176.300 0.221 0.000 1.119 54 R CA 0.858 56.989 56.100 0.052 0.000 0.970 54 R CB -0.163 30.111 30.300 -0.045 0.000 0.864 54 R HN 0.337 nan 8.270 nan 0.000 0.440 55 W N 0.311 121.679 121.300 0.113 0.000 2.381 55 W HA -0.097 4.563 4.660 0.001 0.000 0.301 55 W C 2.086 178.707 176.519 0.170 0.000 1.205 55 W CA 0.386 57.819 57.345 0.146 0.000 1.285 55 W CB -0.983 28.570 29.460 0.155 0.000 1.133 55 W HN -0.131 nan 8.180 nan 0.000 0.521 56 V N 0.398 120.559 119.914 0.412 0.000 2.261 56 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 56 V C 2.274 178.649 176.094 0.468 0.000 1.047 56 V CA 1.702 64.241 62.300 0.398 0.000 1.015 56 V CB -1.395 30.648 31.823 0.367 0.000 0.642 56 V HN 0.021 nan 8.190 nan 0.000 0.446 57 L N 0.063 121.501 121.223 0.358 0.000 2.043 57 L HA -0.213 4.126 4.340 -0.002 0.000 0.212 57 L C 2.404 179.475 176.870 0.335 0.000 1.075 57 L CA 2.045 57.074 54.840 0.315 0.000 0.752 57 L CB -0.635 41.535 42.059 0.184 0.000 0.891 57 L HN 0.244 nan 8.230 nan 0.000 0.432 58 K N -1.840 118.750 120.400 0.318 0.000 2.103 58 K HA -0.161 4.158 4.320 -0.002 0.000 0.204 58 K C 2.020 178.811 176.600 0.320 0.000 1.052 58 K CA 1.458 57.942 56.287 0.328 0.000 0.945 58 K CB -0.341 32.335 32.500 0.294 0.000 0.722 58 K HN 0.290 nan 8.250 nan 0.000 0.443 59 F N 0.620 120.645 119.950 0.124 0.000 2.084 59 F HA -0.215 4.310 4.527 -0.003 0.000 0.296 59 F C 1.732 177.513 175.800 -0.032 0.000 1.111 59 F CA 1.440 59.410 58.000 -0.049 0.000 1.224 59 F CB -0.445 38.407 39.000 -0.246 0.000 0.991 59 F HN -0.033 nan 8.300 nan 0.000 0.471 60 Y N -1.194 119.152 120.300 0.077 0.000 2.293 60 Y HA -0.214 4.334 4.550 -0.004 0.000 0.291 60 Y C 2.329 178.247 175.900 0.029 0.000 1.137 60 Y CA 1.482 59.555 58.100 -0.045 0.000 1.202 60 Y CB -0.760 37.780 38.460 0.134 0.000 0.990 60 Y HN 0.231 nan 8.280 nan 0.000 0.537 61 F N 0.323 120.350 119.950 0.129 0.000 2.095 61 F HA -0.298 4.235 4.527 0.010 0.000 0.298 61 F C 2.756 178.596 175.800 0.067 0.000 1.104 61 F CA 2.041 60.106 58.000 0.109 0.000 1.232 61 F CB -0.938 38.135 39.000 0.122 0.000 0.987 61 F HN 0.179 nan 8.300 nan 0.000 0.475 62 H N 0.347 119.334 119.070 -0.139 0.000 2.352 62 H HA -0.139 4.416 4.556 -0.003 0.000 0.299 62 H C 1.885 177.041 175.328 -0.287 0.000 1.097 62 H CA 2.002 57.895 56.048 -0.259 0.000 1.311 62 H CB -0.032 29.630 29.762 -0.167 0.000 1.377 62 H HN 0.300 nan 8.280 nan 0.000 0.504 63 E N 0.325 120.398 120.200 -0.211 0.000 2.152 63 E HA -0.042 4.307 4.350 -0.002 0.000 0.192 63 E C 2.334 178.888 176.600 -0.078 0.000 0.983 63 E CA 0.736 57.020 56.400 -0.193 0.000 0.818 63 E CB -0.239 29.274 29.700 -0.311 0.000 0.758 63 E HN 0.555 nan 8.360 nan 0.000 0.467 64 A N 1.217 124.018 122.820 -0.033 0.000 1.898 64 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 64 A C 2.347 180.045 177.584 0.189 0.000 1.181 64 A CA 0.853 52.970 52.037 0.134 0.000 0.620 64 A CB -0.623 18.449 19.000 0.119 0.000 0.819 64 A HN 0.160 nan 8.150 nan 0.000 0.442 65 L N -1.220 119.921 121.223 -0.137 0.000 2.046 65 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 65 L C 2.788 179.596 176.870 -0.102 0.000 1.077 65 L CA 1.686 56.412 54.840 -0.190 0.000 0.747 65 L CB -0.461 41.318 42.059 -0.468 0.000 0.896 65 L HN 0.430 nan 8.230 nan 0.000 0.432 66 R N 0.221 120.609 120.500 -0.187 0.000 2.081 66 R HA -0.169 4.171 4.340 -0.002 0.000 0.235 66 R C 2.357 178.628 176.300 -0.048 0.000 1.131 66 R CA 1.428 57.440 56.100 -0.148 0.000 0.960 66 R CB -0.207 29.979 30.300 -0.191 0.000 0.856 66 R HN 0.348 nan 8.270 nan 0.000 0.436 67 A N 0.149 122.980 122.820 0.018 0.000 1.873 67 A HA -0.182 4.137 4.320 -0.002 0.000 0.215 67 A C 2.019 179.593 177.584 -0.016 0.000 1.186 67 A CA 1.236 53.290 52.037 0.029 0.000 0.616 67 A CB -0.809 18.272 19.000 0.135 0.000 0.823 67 A HN 0.488 nan 8.150 nan 0.000 0.442 68 F N 0.253 120.179 119.950 -0.041 0.000 2.095 68 F HA -0.198 4.330 4.527 0.002 0.000 0.298 68 F C 2.481 178.190 175.800 -0.152 0.000 1.104 68 F CA 2.135 60.060 58.000 -0.124 0.000 1.232 68 F CB -0.107 38.772 39.000 -0.202 0.000 0.987 68 F HN 0.172 nan 8.300 nan 0.000 0.475 69 R N -0.045 120.544 120.500 0.148 0.000 2.120 69 R HA -0.109 4.231 4.340 -0.002 0.000 0.234 69 R C 1.951 178.209 176.300 -0.070 0.000 1.123 69 R CA 1.310 57.439 56.100 0.048 0.000 0.975 69 R CB -0.792 29.500 30.300 -0.013 0.000 0.866 69 R HN 0.404 nan 8.270 nan 0.000 0.446 70 G N -1.429 107.293 108.800 -0.131 0.000 3.233 70 G HA2 0.009 3.968 3.960 -0.002 0.000 0.227 70 G HA3 0.009 3.968 3.960 -0.002 0.000 0.227 70 G C 0.136 174.855 174.900 -0.302 0.000 1.175 70 G CA 0.313 45.312 45.100 -0.168 0.000 0.781 70 G HN 0.253 nan 8.290 nan 0.000 0.542 71 S N -1.045 114.339 115.700 -0.527 0.000 3.561 71 S HA -0.178 4.291 4.470 -0.002 0.000 0.318 71 S C 0.927 174.881 174.600 -1.077 0.000 1.181 71 S CA 0.634 58.213 58.200 -1.034 0.000 0.916 71 S CB -0.963 61.950 63.200 -0.479 0.000 0.966 71 S HN 0.689 nan 8.310 nan 0.000 0.550 72 R N 0.374 120.445 120.500 -0.715 0.000 3.570 72 R HA 0.263 4.602 4.340 -0.002 0.000 0.233 72 R C 0.547 176.683 176.300 -0.273 0.000 1.492 72 R CA -0.222 55.657 56.100 -0.369 0.000 1.504 72 R CB -0.155 30.046 30.300 -0.165 0.000 1.314 72 R HN 0.531 nan 8.270 nan 0.000 0.687 73 Y N -0.375 119.899 120.300 -0.044 0.000 2.421 73 Y HA -0.129 4.420 4.550 -0.002 0.000 0.292 73 Y C 2.410 178.396 175.900 0.144 0.000 1.136 73 Y CA 0.661 58.773 58.100 0.020 0.000 1.255 73 Y CB 0.102 38.513 38.460 -0.081 0.000 0.991 73 Y HN 0.526 nan 8.280 nan 0.000 0.552 74 G N 0.270 109.183 108.800 0.188 0.000 2.421 74 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 74 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 74 G C 1.276 176.259 174.900 0.137 0.000 1.171 74 G CA 1.285 46.472 45.100 0.145 0.000 0.775 74 G HN 0.276 nan 8.290 nan 0.000 0.543 75 D N 0.176 120.643 120.400 0.113 0.000 2.117 75 D HA -0.119 4.520 4.640 -0.002 0.000 0.197 75 D C 2.017 178.406 176.300 0.149 0.000 0.987 75 D CA 0.666 54.728 54.000 0.104 0.000 0.829 75 D CB -0.364 40.482 40.800 0.076 0.000 0.961 75 D HN 0.294 nan 8.370 nan 0.000 0.460 76 F N 2.423 122.428 119.950 0.091 0.000 2.065 76 F HA -0.220 4.305 4.527 -0.003 0.000 0.298 76 F C 2.381 178.276 175.800 0.158 0.000 1.112 76 F CA 1.636 59.730 58.000 0.156 0.000 1.212 76 F CB -0.087 39.069 39.000 0.260 0.000 0.975 76 F HN -0.211 nan 8.300 nan 0.000 0.476 77 R N -0.037 120.551 120.500 0.147 0.000 2.091 77 R HA -0.191 4.149 4.340 -0.002 0.000 0.238 77 R C 2.251 178.516 176.300 -0.060 0.000 1.136 77 R CA 1.950 58.062 56.100 0.020 0.000 0.959 77 R CB -0.675 29.722 30.300 0.163 0.000 0.856 77 R HN 0.512 nan 8.270 nan 0.000 0.437 78 Q N 0.293 120.087 119.800 -0.011 0.000 2.084 78 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 78 Q C 2.188 178.142 176.000 -0.077 0.000 0.978 78 Q CA 1.241 57.028 55.803 -0.027 0.000 0.844 78 Q CB -0.098 28.644 28.738 0.007 0.000 0.898 78 Q HN 0.400 nan 8.270 nan 0.000 0.426 79 I N 0.452 120.971 120.570 -0.086 0.000 2.315 79 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 79 I C 2.656 178.677 176.117 -0.160 0.000 1.117 79 I CA 0.821 62.063 61.300 -0.097 0.000 1.404 79 I CB -0.299 37.703 38.000 0.002 0.000 1.071 79 I HN 0.167 nan 8.210 nan 0.000 0.419 80 R N 1.169 121.504 120.500 -0.276 0.000 2.091 80 R HA -0.211 4.128 4.340 -0.002 0.000 0.238 80 R C 1.632 177.863 176.300 -0.115 0.000 1.136 80 R CA 2.029 57.973 56.100 -0.260 0.000 0.959 80 R CB -0.219 29.839 30.300 -0.404 0.000 0.856 80 R HN 0.299 nan 8.270 nan 0.000 0.437 81 D N 0.447 120.787 120.400 -0.100 0.000 2.178 81 D HA -0.105 4.534 4.640 -0.002 0.000 0.202 81 D C 1.944 178.197 176.300 -0.078 0.000 0.974 81 D CA 1.003 54.964 54.000 -0.064 0.000 0.841 81 D CB -0.086 40.684 40.800 -0.050 0.000 0.953 81 D HN 0.347 nan 8.370 nan 0.000 0.478 82 I N 0.391 120.883 120.570 -0.130 0.000 2.252 82 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 82 I C 2.399 178.444 176.117 -0.120 0.000 1.102 82 I CA 0.859 62.048 61.300 -0.185 0.000 1.385 82 I CB -0.127 37.624 38.000 -0.415 0.000 1.064 82 I HN -0.054 nan 8.210 nan 0.000 0.414 83 M N -0.355 119.199 119.600 -0.076 0.000 2.175 83 M HA -0.225 4.254 4.480 -0.002 0.000 0.264 83 M C 2.345 178.653 176.300 0.013 0.000 1.063 83 M CA 1.531 56.837 55.300 0.010 0.000 1.119 83 M CB -0.371 32.266 32.600 0.061 0.000 1.377 83 M HN 0.158 nan 8.290 nan 0.000 0.415 84 Q N 0.966 120.765 119.800 -0.002 0.000 2.124 84 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 84 Q C 1.912 177.914 176.000 0.004 0.000 0.977 84 Q CA 2.294 58.103 55.803 0.010 0.000 0.850 84 Q CB -0.307 28.435 28.738 0.007 0.000 0.901 84 Q HN 0.468 nan 8.270 nan 0.000 0.429 85 A N 0.036 122.850 122.820 -0.011 0.000 1.930 85 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 85 A C 2.101 179.686 177.584 0.001 0.000 1.175 85 A CA 1.075 53.106 52.037 -0.010 0.000 0.627 85 A CB -0.648 18.337 19.000 -0.023 0.000 0.815 85 A HN 0.468 nan 8.150 nan 0.000 0.443 86 L N -0.268 120.960 121.223 0.008 0.000 2.201 86 L HA -0.090 4.249 4.340 -0.002 0.000 0.212 86 L C 2.192 179.076 176.870 0.024 0.000 1.105 86 L CA 0.568 55.424 54.840 0.026 0.000 0.775 86 L CB -0.271 41.820 42.059 0.054 0.000 0.913 86 L HN 0.414 nan 8.230 nan 0.000 0.440 87 L N -0.562 120.673 121.223 0.021 0.000 2.187 87 L HA -0.179 4.160 4.340 -0.002 0.000 0.213 87 L C 2.453 179.329 176.870 0.010 0.000 1.100 87 L CA 1.038 55.889 54.840 0.017 0.000 0.765 87 L CB -0.653 41.419 42.059 0.020 0.000 0.904 87 L HN 0.296 nan 8.230 nan 0.000 0.437 88 V N -3.215 116.704 119.914 0.009 0.000 3.217 88 V HA 0.019 4.138 4.120 -0.002 0.000 0.264 88 V C 1.550 177.645 176.094 0.003 0.000 1.135 88 V CA 0.432 62.735 62.300 0.005 0.000 1.142 88 V CB -0.561 31.264 31.823 0.004 0.000 0.754 88 V HN 0.213 nan 8.190 nan 0.000 0.484 89 R N 1.705 122.207 120.500 0.005 0.000 2.546 89 R HA 0.433 4.772 4.340 -0.002 0.000 0.266 89 R C -2.446 173.851 176.300 -0.005 0.000 1.086 89 R CA -2.115 53.986 56.100 0.002 0.000 1.160 89 R CB -0.111 30.194 30.300 0.008 0.000 1.138 89 R HN 0.283 nan 8.270 nan 0.000 0.567 90 P HA 0.127 nan 4.420 nan 0.000 0.276 90 P C -0.068 177.215 177.300 -0.029 0.000 1.243 90 P CA 0.162 63.248 63.100 -0.023 0.000 0.768 90 P CB 0.699 32.382 31.700 -0.027 0.000 0.856 91 L N 2.033 123.236 121.223 -0.033 0.000 2.717 91 L HA 0.292 4.631 4.340 -0.002 0.000 0.239 91 L C 1.526 178.363 176.870 -0.056 0.000 1.086 91 L CA 0.644 55.461 54.840 -0.039 0.000 0.897 91 L CB -0.128 41.915 42.059 -0.027 0.000 1.214 91 L HN 0.676 nan 8.230 nan 0.000 0.508 92 G N 0.866 109.632 108.800 -0.055 0.000 2.520 92 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.248 92 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.248 92 G C 0.500 175.355 174.900 -0.075 0.000 1.161 92 G CA 0.156 45.218 45.100 -0.064 0.000 0.946 92 G HN 0.005 nan 8.290 nan 0.000 0.565 93 K N 0.895 121.244 120.400 -0.085 0.000 2.424 93 K HA 0.243 4.562 4.320 -0.002 0.000 0.198 93 K C 0.886 177.399 176.600 -0.145 0.000 1.190 93 K CA 0.399 56.616 56.287 -0.116 0.000 0.935 93 K CB 0.073 32.510 32.500 -0.107 0.000 1.087 93 K HN 0.631 nan 8.250 nan 0.000 0.524 94 E N 1.831 121.974 120.200 -0.095 0.000 3.495 94 E HA -0.203 4.146 4.350 -0.002 0.000 0.272 94 E C 0.710 177.251 176.600 -0.098 0.000 0.845 94 E CA 0.323 56.681 56.400 -0.070 0.000 0.974 94 E CB 0.107 29.786 29.700 -0.035 0.000 0.919 94 E HN 0.143 nan 8.360 nan 0.000 0.556 95 H N 2.425 121.460 119.070 -0.059 0.000 2.546 95 H HA -0.040 4.511 4.556 -0.008 0.000 0.277 95 H C 1.381 176.644 175.328 -0.108 0.000 1.004 95 H CA 1.348 57.347 56.048 -0.083 0.000 1.231 95 H CB 0.432 30.136 29.762 -0.095 0.000 1.382 95 H HN 0.463 nan 8.280 nan 0.000 0.580 96 T N 0.141 114.707 114.554 0.018 0.000 2.867 96 T HA -0.104 4.245 4.350 -0.002 0.000 0.268 96 T C 2.270 176.938 174.700 -0.054 0.000 1.057 96 T CA 1.293 63.381 62.100 -0.020 0.000 1.136 96 T CB -0.338 68.533 68.868 0.004 0.000 0.874 96 T HN 0.380 nan 8.240 nan 0.000 0.466 97 V N 0.457 120.338 119.914 -0.054 0.000 2.649 97 V HA -0.022 4.097 4.120 -0.002 0.000 0.248 97 V C 2.224 178.270 176.094 -0.080 0.000 1.054 97 V CA 1.484 63.735 62.300 -0.081 0.000 1.073 97 V CB -0.816 30.975 31.823 -0.054 0.000 0.699 97 V HN 0.366 nan 8.190 nan 0.000 0.463 98 S N 1.033 116.709 115.700 -0.041 0.000 2.368 98 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 98 S C 2.048 176.686 174.600 0.064 0.000 1.029 98 S CA 1.783 59.991 58.200 0.013 0.000 0.988 98 S CB -0.440 62.791 63.200 0.052 0.000 0.838 98 S HN 0.665 nan 8.310 nan 0.000 0.462 99 R N 1.026 121.535 120.500 0.015 0.000 2.073 99 R HA 0.030 4.369 4.340 -0.002 0.000 0.234 99 R C 2.502 178.861 176.300 0.098 0.000 1.134 99 R CA 1.236 57.391 56.100 0.091 0.000 0.952 99 R CB -0.844 29.293 30.300 -0.270 0.000 0.850 99 R HN 0.351 nan 8.270 nan 0.000 0.433 100 L N 1.330 122.457 121.223 -0.162 0.000 1.997 100 L HA -0.238 4.101 4.340 -0.002 0.000 0.216 100 L C 2.166 178.765 176.870 -0.453 0.000 1.074 100 L CA 1.657 56.137 54.840 -0.600 0.000 0.763 100 L CB -0.252 41.417 42.059 -0.649 0.000 0.890 100 L HN 0.188 nan 8.230 nan 0.000 0.434 101 L N -0.786 120.322 121.223 -0.191 0.000 2.093 101 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 101 L C 2.866 179.752 176.870 0.026 0.000 1.085 101 L CA 0.553 55.355 54.840 -0.063 0.000 0.755 101 L CB -0.636 41.410 42.059 -0.022 0.000 0.904 101 L HN 0.253 nan 8.230 nan 0.000 0.435 102 R N -0.070 120.474 120.500 0.074 0.000 2.096 102 R HA -0.080 4.259 4.340 -0.002 0.000 0.235 102 R C 2.241 178.580 176.300 0.065 0.000 1.127 102 R CA 0.996 57.147 56.100 0.084 0.000 0.968 102 R CB -0.867 29.516 30.300 0.139 0.000 0.861 102 R HN 0.231 nan 8.270 nan 0.000 0.440 103 V N 1.178 121.160 119.914 0.113 0.000 2.261 103 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 103 V C 2.549 178.760 176.094 0.196 0.000 1.047 103 V CA 1.496 63.891 62.300 0.157 0.000 1.015 103 V CB -0.420 31.587 31.823 0.307 0.000 0.642 103 V HN 0.166 nan 8.190 nan 0.000 0.446 104 M N -0.471 119.288 119.600 0.264 0.000 2.082 104 M HA -0.252 4.227 4.480 -0.002 0.000 0.258 104 M C 2.243 178.679 176.300 0.226 0.000 1.069 104 M CA 1.813 57.307 55.300 0.323 0.000 1.102 104 M CB -1.272 31.487 32.600 0.265 0.000 1.336 104 M HN 0.455 nan 8.290 nan 0.000 0.404 105 Q N -1.136 118.747 119.800 0.137 0.000 2.045 105 Q HA -0.241 4.098 4.340 -0.002 0.000 0.206 105 Q C 2.461 178.478 176.000 0.027 0.000 0.991 105 Q CA 2.495 58.351 55.803 0.088 0.000 0.851 105 Q CB -0.263 28.511 28.738 0.059 0.000 0.911 105 Q HN 0.617 nan 8.270 nan 0.000 0.418 106 C N -0.122 119.185 119.300 0.012 0.000 2.432 106 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 106 C C 2.550 177.513 174.990 -0.045 0.000 1.249 106 C CA 0.779 59.773 59.018 -0.039 0.000 1.725 106 C CB -1.120 26.598 27.740 -0.037 0.000 2.028 106 C HN 0.601 nan 8.230 nan 0.000 0.477 107 L N 0.461 121.675 121.223 -0.015 0.000 2.083 107 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 107 L C 2.758 179.725 176.870 0.161 0.000 1.083 107 L CA 1.759 56.549 54.840 -0.082 0.000 0.752 107 L CB -0.621 41.309 42.059 -0.214 0.000 0.899 107 L HN 0.329 nan 8.230 nan 0.000 0.433 108 S N -0.373 115.527 115.700 0.333 0.000 2.368 108 S HA -0.175 4.294 4.470 -0.002 0.000 0.225 108 S C 2.056 176.744 174.600 0.147 0.000 1.030 108 S CA 1.260 59.733 58.200 0.454 0.000 0.999 108 S CB -0.174 63.265 63.200 0.399 0.000 0.844 108 S HN 0.364 nan 8.310 nan 0.000 0.459 109 R N 0.592 120.940 120.500 -0.253 0.000 2.090 109 R HA 0.165 4.505 4.340 -0.002 0.000 0.228 109 R C 2.107 178.337 176.300 -0.117 0.000 1.110 109 R CA 0.980 56.713 56.100 -0.612 0.000 0.973 109 R CB -0.315 29.584 30.300 -0.669 0.000 0.869 109 R HN 0.385 nan 8.270 nan 0.000 0.440 110 I N 0.624 121.199 120.570 0.007 0.000 2.394 110 I HA -0.202 3.967 4.170 -0.002 0.000 0.251 110 I C 2.551 178.806 176.117 0.230 0.000 1.136 110 I CA 0.965 62.349 61.300 0.140 0.000 1.425 110 I CB -0.230 37.767 38.000 -0.005 0.000 1.079 110 I HN 0.222 nan 8.210 nan 0.000 0.425 111 E N 1.412 121.714 120.200 0.171 0.000 2.150 111 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 111 E C 1.332 177.989 176.600 0.094 0.000 0.985 111 E CA 1.116 57.548 56.400 0.053 0.000 0.814 111 E CB 0.155 29.912 29.700 0.095 0.000 0.752 111 E HN 0.504 nan 8.360 nan 0.000 0.466 112 E N -0.564 119.761 120.200 0.207 0.000 2.444 112 E HA 0.068 4.417 4.350 -0.002 0.000 0.191 112 E C 1.493 178.186 176.600 0.155 0.000 1.041 112 E CA 0.214 56.739 56.400 0.209 0.000 0.883 112 E CB 0.503 30.446 29.700 0.405 0.000 1.024 112 E HN 0.278 nan 8.360 nan 0.000 0.470 113 G N 1.813 110.710 108.800 0.163 0.000 2.475 113 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.220 113 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.220 113 G C 1.314 176.184 174.900 -0.051 0.000 1.125 113 G CA 0.456 45.662 45.100 0.177 0.000 0.755 113 G HN 0.268 nan 8.290 nan 0.000 0.565 114 E N 0.445 120.474 120.200 -0.284 0.000 2.489 114 E HA 0.037 4.387 4.350 -0.002 0.000 0.193 114 E C -0.124 176.396 176.600 -0.132 0.000 1.057 114 E CA -0.232 55.985 56.400 -0.305 0.000 0.866 114 E CB 0.174 29.599 29.700 -0.458 0.000 0.916 114 E HN 0.282 nan 8.360 nan 0.000 0.500 115 N N 1.367 120.036 118.700 -0.053 0.000 2.609 115 N HA 0.139 4.878 4.740 -0.002 0.000 0.234 115 N C 0.269 175.788 175.510 0.015 0.000 1.001 115 N CA -0.034 53.008 53.050 -0.013 0.000 0.926 115 N CB 1.253 39.749 38.487 0.016 0.000 1.130 115 N HN 0.092 nan 8.380 nan 0.000 0.510 116 L N 0.322 121.541 121.223 -0.008 0.000 2.675 116 L HA 0.070 4.409 4.340 -0.002 0.000 0.239 116 L C 0.578 177.453 176.870 0.007 0.000 1.151 116 L CA 0.417 55.258 54.840 0.002 0.000 0.905 116 L CB -0.004 42.041 42.059 -0.024 0.000 1.057 116 L HN 0.175 nan 8.230 nan 0.000 0.435 117 D N -1.044 119.359 120.400 0.005 0.000 2.366 117 D HA 0.053 4.692 4.640 -0.002 0.000 0.205 117 D C 0.698 176.995 176.300 -0.004 0.000 1.022 117 D CA 0.253 54.252 54.000 -0.003 0.000 0.868 117 D CB 0.246 41.039 40.800 -0.011 0.000 0.953 117 D HN 0.235 nan 8.370 nan 0.000 0.514 118 C N 0.635 119.943 119.300 0.013 0.000 2.539 118 C HA 0.569 5.028 4.460 -0.002 0.000 0.392 118 C C 0.727 175.730 174.990 0.021 0.000 1.269 118 C CA -0.616 58.390 59.018 -0.020 0.000 2.250 118 C CB 0.550 28.295 27.740 0.007 0.000 2.584 118 C HN 0.149 nan 8.230 nan 0.000 0.589 119 S N 1.420 117.077 115.700 -0.071 0.000 2.733 119 S HA 0.560 5.029 4.470 -0.002 0.000 0.294 119 S C -0.488 174.073 174.600 -0.065 0.000 1.149 119 S CA -0.491 57.720 58.200 0.019 0.000 1.034 119 S CB 0.277 63.482 63.200 0.008 0.000 1.015 119 S HN 0.530 nan 8.310 nan 0.000 0.486 120 F N 2.074 122.046 119.950 0.037 0.000 2.660 120 F HA 0.455 4.980 4.527 -0.003 0.000 0.302 120 F C 0.648 176.469 175.800 0.035 0.000 1.103 120 F CA -0.336 57.688 58.000 0.041 0.000 1.340 120 F CB 0.463 39.495 39.000 0.053 0.000 1.048 120 F HN 0.453 nan 8.300 nan 0.000 0.551 121 D N -0.286 120.218 120.400 0.173 0.000 2.601 121 D HA 0.200 4.839 4.640 -0.002 0.000 0.230 121 D C 1.403 177.744 176.300 0.068 0.000 1.106 121 D CA -0.310 53.760 54.000 0.116 0.000 0.873 121 D CB 1.528 42.397 40.800 0.116 0.000 1.515 121 D HN -0.158 nan 8.370 nan 0.000 0.468 122 M N 0.072 119.706 119.600 0.056 0.000 2.113 122 M HA -0.205 4.274 4.480 -0.002 0.000 0.255 122 M C 0.723 177.043 176.300 0.034 0.000 1.073 122 M CA 1.768 57.091 55.300 0.038 0.000 1.091 122 M CB -1.357 31.264 32.600 0.036 0.000 1.309 122 M HN 0.436 nan 8.290 nan 0.000 0.407 123 E N 1.352 121.576 120.200 0.040 0.000 2.089 123 E HA 0.455 4.804 4.350 -0.002 0.000 0.284 123 E C 0.858 177.482 176.600 0.040 0.000 1.023 123 E CA 0.275 56.696 56.400 0.035 0.000 0.819 123 E CB 1.230 30.951 29.700 0.035 0.000 1.076 123 E HN 0.326 nan 8.360 nan 0.000 0.396 124 A N 4.667 127.505 122.820 0.030 0.000 1.997 124 A HA -0.316 4.003 4.320 -0.002 0.000 0.221 124 A C 1.933 179.538 177.584 0.035 0.000 1.172 124 A CA 2.046 54.100 52.037 0.029 0.000 0.645 124 A CB -0.587 18.423 19.000 0.017 0.000 0.813 124 A HN 0.920 nan 8.150 nan 0.000 0.454 125 E N -0.499 119.721 120.200 0.033 0.000 2.086 125 E HA -0.192 4.157 4.350 -0.002 0.000 0.205 125 E C -0.079 176.548 176.600 0.045 0.000 1.027 125 E CA 0.938 57.359 56.400 0.034 0.000 0.830 125 E CB -0.439 29.280 29.700 0.032 0.000 0.751 125 E HN 0.445 nan 8.360 nan 0.000 0.456 126 L N 2.300 123.559 121.223 0.060 0.000 2.615 126 L HA 0.039 4.378 4.340 -0.002 0.000 0.271 126 L C 0.528 177.449 176.870 0.086 0.000 1.183 126 L CA 0.702 55.587 54.840 0.074 0.000 0.933 126 L CB -0.043 42.068 42.059 0.086 0.000 1.199 126 L HN 0.178 nan 8.230 nan 0.000 0.487 127 T N 1.413 116.009 114.554 0.070 0.000 2.828 127 T HA 0.262 4.612 4.350 -0.002 0.000 0.290 127 T C -1.674 173.089 174.700 0.105 0.000 1.019 127 T CA -1.580 60.566 62.100 0.076 0.000 1.031 127 T CB 0.784 69.673 68.868 0.036 0.000 1.001 127 T HN 0.377 nan 8.240 nan 0.000 0.531 128 P HA -0.079 nan 4.420 nan 0.000 0.215 128 P C 1.706 179.005 177.300 -0.001 0.000 1.157 128 P CA 1.039 64.215 63.100 0.127 0.000 0.874 128 P CB -0.089 31.742 31.700 0.218 0.000 0.790 129 L N -0.725 120.522 121.223 0.040 0.000 2.046 129 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 129 L C 2.416 179.263 176.870 -0.039 0.000 1.077 129 L CA 1.552 56.408 54.840 0.027 0.000 0.747 129 L CB -0.891 41.197 42.059 0.048 0.000 0.896 129 L HN 0.029 nan 8.230 nan 0.000 0.432 130 E N -0.622 119.556 120.200 -0.038 0.000 2.085 130 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 130 E C 2.332 178.912 176.600 -0.033 0.000 0.994 130 E CA 1.498 57.861 56.400 -0.062 0.000 0.801 130 E CB -0.098 29.615 29.700 0.022 0.000 0.743 130 E HN 0.291 nan 8.360 nan 0.000 0.453 131 S N 0.052 115.747 115.700 -0.008 0.000 2.402 131 S HA -0.119 4.350 4.470 -0.002 0.000 0.229 131 S C 1.992 176.552 174.600 -0.067 0.000 1.021 131 S CA 0.999 59.191 58.200 -0.014 0.000 0.974 131 S CB -0.060 63.142 63.200 0.004 0.000 0.800 131 S HN 0.334 nan 8.310 nan 0.000 0.484 132 A N 1.347 124.113 122.820 -0.090 0.000 1.930 132 A HA 0.078 4.397 4.320 -0.002 0.000 0.217 132 A C 2.050 179.596 177.584 -0.064 0.000 1.175 132 A CA 1.226 53.213 52.037 -0.083 0.000 0.627 132 A CB -0.670 18.304 19.000 -0.043 0.000 0.815 132 A HN 0.616 nan 8.150 nan 0.000 0.443 133 I N 0.309 120.830 120.570 -0.081 0.000 2.163 133 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 133 I C 2.079 178.168 176.117 -0.047 0.000 1.085 133 I CA 1.280 62.520 61.300 -0.100 0.000 1.347 133 I CB -0.499 37.362 38.000 -0.233 0.000 1.044 133 I HN 0.315 nan 8.210 nan 0.000 0.408 134 N N 0.606 119.293 118.700 -0.021 0.000 2.120 134 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 134 N C 1.924 177.429 175.510 -0.009 0.000 1.024 134 N CA 1.201 54.256 53.050 0.009 0.000 0.852 134 N CB -0.501 38.003 38.487 0.029 0.000 1.003 134 N HN 0.197 nan 8.380 nan 0.000 0.424 135 V N 1.300 121.198 119.914 -0.026 0.000 2.427 135 V HA -0.149 3.970 4.120 -0.002 0.000 0.248 135 V C 2.354 178.414 176.094 -0.057 0.000 1.051 135 V CA 0.888 63.167 62.300 -0.034 0.000 1.048 135 V CB -0.484 31.312 31.823 -0.045 0.000 0.666 135 V HN 0.155 nan 8.190 nan 0.000 0.456 136 L N 0.086 121.274 121.223 -0.058 0.000 2.046 136 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 136 L C 2.522 179.352 176.870 -0.067 0.000 1.077 136 L CA 1.845 56.644 54.840 -0.067 0.000 0.747 136 L CB -0.734 41.289 42.059 -0.060 0.000 0.896 136 L HN 0.265 nan 8.230 nan 0.000 0.432 137 E N -0.804 119.372 120.200 -0.039 0.000 2.110 137 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 137 E C 2.206 178.791 176.600 -0.025 0.000 0.988 137 E CA 1.503 57.890 56.400 -0.021 0.000 0.804 137 E CB -0.298 29.405 29.700 0.004 0.000 0.745 137 E HN 0.555 nan 8.360 nan 0.000 0.458 138 M N -0.136 119.448 119.600 -0.027 0.000 2.132 138 M HA -0.090 4.389 4.480 -0.002 0.000 0.263 138 M C 2.417 178.690 176.300 -0.044 0.000 1.065 138 M CA 1.116 56.408 55.300 -0.013 0.000 1.122 138 M CB -0.302 32.298 32.600 0.001 0.000 1.365 138 M HN 0.045 nan 8.290 nan 0.000 0.411 139 I N 0.346 120.821 120.570 -0.159 0.000 2.179 139 I HA -0.330 3.839 4.170 -0.002 0.000 0.242 139 I C 2.618 178.571 176.117 -0.274 0.000 1.088 139 I CA 1.384 62.423 61.300 -0.434 0.000 1.357 139 I CB -0.443 37.167 38.000 -0.650 0.000 1.051 139 I HN 0.320 nan 8.210 nan 0.000 0.409 140 K N 0.659 120.974 120.400 -0.141 0.000 2.001 140 K HA -0.233 4.086 4.320 -0.002 0.000 0.214 140 K C 2.066 178.672 176.600 0.010 0.000 1.050 140 K CA 2.482 58.740 56.287 -0.050 0.000 0.934 140 K CB -0.259 32.228 32.500 -0.022 0.000 0.718 140 K HN 0.211 nan 8.250 nan 0.000 0.443 141 T N 1.220 115.785 114.554 0.017 0.000 2.652 141 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 141 T C 1.643 176.388 174.700 0.075 0.000 1.039 141 T CA 1.974 64.098 62.100 0.040 0.000 1.153 141 T CB -0.286 68.603 68.868 0.034 0.000 0.863 141 T HN 0.433 nan 8.240 nan 0.000 0.428 142 E N 0.164 120.438 120.200 0.123 0.000 2.072 142 E HA -0.045 4.304 4.350 -0.002 0.000 0.191 142 E C 1.601 178.352 176.600 0.253 0.000 0.985 142 E CA 0.869 57.385 56.400 0.193 0.000 0.801 142 E CB -0.163 29.698 29.700 0.269 0.000 0.750 142 E HN 0.418 nan 8.360 nan 0.000 0.452 143 F N 1.070 120.973 119.950 -0.077 0.000 2.811 143 F HA 0.023 4.548 4.527 -0.003 0.000 0.301 143 F C 0.629 176.370 175.800 -0.098 0.000 1.151 143 F CA 0.825 58.757 58.000 -0.114 0.000 1.412 143 F CB -0.763 38.119 39.000 -0.197 0.000 1.113 143 F HN -0.095 nan 8.300 nan 0.000 0.579 144 T N -0.546 114.074 114.554 0.110 0.000 3.506 144 T HA -0.266 4.083 4.350 -0.002 0.000 0.407 144 T C -0.273 174.455 174.700 0.048 0.000 0.766 144 T CA 0.093 62.222 62.100 0.049 0.000 2.070 144 T CB -2.466 66.409 68.868 0.012 0.000 1.712 144 T HN 0.187 nan 8.240 nan 0.000 0.692 145 L N 1.238 122.489 121.223 0.048 0.000 2.352 145 L HA 0.746 5.085 4.340 -0.002 0.000 0.269 145 L C 1.398 178.295 176.870 0.044 0.000 1.034 145 L CA -0.857 54.010 54.840 0.045 0.000 0.806 145 L CB 1.716 43.791 42.059 0.028 0.000 1.244 145 L HN 0.665 nan 8.230 nan 0.000 0.447 146 T N -3.159 111.428 114.554 0.055 0.000 2.874 146 T HA 0.132 4.481 4.350 -0.002 0.000 0.281 146 T C 0.779 175.505 174.700 0.043 0.000 0.994 146 T CA -0.565 61.561 62.100 0.044 0.000 1.015 146 T CB 1.736 70.630 68.868 0.044 0.000 1.028 146 T HN 0.699 nan 8.240 nan 0.000 0.523 147 E N 1.389 121.606 120.200 0.028 0.000 2.085 147 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 147 E C 2.206 178.818 176.600 0.019 0.000 0.994 147 E CA 1.858 58.269 56.400 0.018 0.000 0.801 147 E CB -0.901 28.807 29.700 0.013 0.000 0.743 147 E HN 0.803 nan 8.360 nan 0.000 0.453 148 A N 0.163 123.000 122.820 0.028 0.000 1.902 148 A HA -0.132 4.188 4.320 -0.002 0.000 0.217 148 A C 2.510 180.122 177.584 0.047 0.000 1.181 148 A CA 1.649 53.704 52.037 0.030 0.000 0.623 148 A CB -0.736 18.284 19.000 0.034 0.000 0.818 148 A HN 0.227 nan 8.150 nan 0.000 0.443 149 V N -0.800 119.164 119.914 0.083 0.000 2.358 149 V HA -0.176 3.944 4.120 -0.002 0.000 0.246 149 V C 2.452 178.643 176.094 0.160 0.000 1.047 149 V CA 1.900 64.296 62.300 0.160 0.000 1.035 149 V CB -0.433 31.514 31.823 0.208 0.000 0.658 149 V HN 0.353 nan 8.190 nan 0.000 0.452 150 V N -0.393 119.569 119.914 0.080 0.000 2.951 150 V HA -0.107 4.012 4.120 -0.002 0.000 0.255 150 V C 2.425 178.420 176.094 -0.164 0.000 1.088 150 V CA 1.401 63.672 62.300 -0.048 0.000 1.109 150 V CB -0.092 31.732 31.823 0.002 0.000 0.724 150 V HN 0.554 nan 8.190 nan 0.000 0.471 151 E N 0.570 120.721 120.200 -0.081 0.000 2.049 151 E HA -0.243 4.106 4.350 -0.002 0.000 0.198 151 E C 2.484 179.016 176.600 -0.113 0.000 1.007 151 E CA 2.017 58.371 56.400 -0.077 0.000 0.809 151 E CB -0.573 29.107 29.700 -0.033 0.000 0.749 151 E HN 0.455 nan 8.360 nan 0.000 0.450 152 S N -0.927 114.700 115.700 -0.123 0.000 2.353 152 S HA -0.188 4.282 4.470 -0.002 0.000 0.222 152 S C 2.143 176.628 174.600 -0.192 0.000 1.035 152 S CA 1.699 59.827 58.200 -0.120 0.000 1.025 152 S CB -0.566 62.583 63.200 -0.085 0.000 0.902 152 S HN 0.348 nan 8.310 nan 0.000 0.440 153 S N 1.228 116.685 115.700 -0.405 0.000 2.359 153 S HA -0.117 4.352 4.470 -0.002 0.000 0.223 153 S C 2.016 176.475 174.600 -0.235 0.000 1.039 153 S CA 1.183 59.092 58.200 -0.485 0.000 1.042 153 S CB -0.472 62.076 63.200 -1.088 0.000 0.915 153 S HN 0.464 nan 8.310 nan 0.000 0.439 154 R N 0.875 121.243 120.500 -0.220 0.000 2.103 154 R HA -0.105 4.234 4.340 -0.002 0.000 0.242 154 R C 2.389 178.643 176.300 -0.077 0.000 1.142 154 R CA 1.488 57.514 56.100 -0.123 0.000 0.960 154 R CB -0.257 29.981 30.300 -0.102 0.000 0.858 154 R HN 0.320 nan 8.270 nan 0.000 0.439 155 K N 0.312 120.671 120.400 -0.069 0.000 2.063 155 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 155 K C 2.120 178.703 176.600 -0.028 0.000 1.048 155 K CA 1.343 57.604 56.287 -0.043 0.000 0.928 155 K CB -0.137 32.343 32.500 -0.033 0.000 0.713 155 K HN 0.136 nan 8.250 nan 0.000 0.442 156 L N 0.139 121.365 121.223 0.004 0.000 2.046 156 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 156 L C 2.245 179.155 176.870 0.066 0.000 1.077 156 L CA 0.950 55.842 54.840 0.087 0.000 0.747 156 L CB -0.492 41.685 42.059 0.197 0.000 0.896 156 L HN 0.025 nan 8.230 nan 0.000 0.432 157 V N -0.168 119.815 119.914 0.115 0.000 2.358 157 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 157 V C 2.441 178.468 176.094 -0.111 0.000 1.047 157 V CA 1.678 64.028 62.300 0.084 0.000 1.035 157 V CB -0.558 31.314 31.823 0.082 0.000 0.658 157 V HN 0.412 nan 8.190 nan 0.000 0.452 158 K N 0.090 120.420 120.400 -0.117 0.000 2.057 158 K HA -0.229 4.090 4.320 -0.002 0.000 0.207 158 K C 2.232 178.739 176.600 -0.156 0.000 1.049 158 K CA 1.748 57.948 56.287 -0.145 0.000 0.931 158 K CB -0.192 32.250 32.500 -0.096 0.000 0.714 158 K HN 0.597 nan 8.250 nan 0.000 0.440 159 E N 1.075 121.184 120.200 -0.152 0.000 2.038 159 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 159 E C 2.015 178.412 176.600 -0.339 0.000 1.000 159 E CA 1.291 57.580 56.400 -0.184 0.000 0.803 159 E CB -0.106 29.526 29.700 -0.113 0.000 0.750 159 E HN 0.297 nan 8.360 nan 0.000 0.448 160 A N 1.254 123.805 122.820 -0.450 0.000 1.908 160 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 160 A C 2.440 179.776 177.584 -0.413 0.000 1.181 160 A CA 2.085 53.730 52.037 -0.654 0.000 0.627 160 A CB -0.946 17.340 19.000 -1.190 0.000 0.818 160 A HN 0.466 nan 8.150 nan 0.000 0.445 161 A N -0.570 122.087 122.820 -0.272 0.000 1.883 161 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 161 A C 2.261 179.741 177.584 -0.175 0.000 1.186 161 A CA 1.968 53.904 52.037 -0.167 0.000 0.624 161 A CB -1.046 17.871 19.000 -0.139 0.000 0.822 161 A HN 0.425 nan 8.150 nan 0.000 0.444 162 V N 0.157 119.958 119.914 -0.188 0.000 2.295 162 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 162 V C 2.432 178.396 176.094 -0.217 0.000 1.049 162 V CA 2.101 64.304 62.300 -0.162 0.000 1.024 162 V CB -0.685 31.058 31.823 -0.133 0.000 0.648 162 V HN 0.574 nan 8.190 nan 0.000 0.447 163 I N -0.469 119.900 120.570 -0.335 0.000 2.361 163 I HA -0.207 3.962 4.170 -0.002 0.000 0.251 163 I C 2.274 178.180 176.117 -0.351 0.000 1.133 163 I CA 1.139 62.194 61.300 -0.408 0.000 1.413 163 I CB -0.275 37.282 38.000 -0.739 0.000 1.073 163 I HN 0.235 nan 8.210 nan 0.000 0.424 164 I N 0.169 120.546 120.570 -0.322 0.000 2.315 164 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 164 I C 2.658 178.667 176.117 -0.181 0.000 1.117 164 I CA 1.295 62.474 61.300 -0.202 0.000 1.404 164 I CB -1.213 36.707 38.000 -0.134 0.000 1.071 164 I HN 0.353 nan 8.210 nan 0.000 0.419 165 C N 0.743 119.935 119.300 -0.181 0.000 2.429 165 C HA -0.115 4.344 4.460 -0.002 0.000 0.277 165 C C 2.853 177.677 174.990 -0.277 0.000 1.262 165 C CA 0.419 59.326 59.018 -0.185 0.000 1.733 165 C CB -0.767 26.887 27.740 -0.143 0.000 2.010 165 C HN 0.398 nan 8.230 nan 0.000 0.483 166 I N 0.566 120.977 120.570 -0.265 0.000 2.226 166 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 166 I C 2.488 178.413 176.117 -0.320 0.000 1.100 166 I CA 1.509 62.615 61.300 -0.325 0.000 1.374 166 I CB -0.516 37.399 38.000 -0.142 0.000 1.057 166 I HN 0.380 nan 8.210 nan 0.000 0.413 167 K N 0.672 120.950 120.400 -0.205 0.000 2.147 167 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 167 K C 1.324 177.829 176.600 -0.158 0.000 1.049 167 K CA 1.104 57.311 56.287 -0.134 0.000 0.936 167 K CB -0.197 32.252 32.500 -0.085 0.000 0.722 167 K HN 0.426 nan 8.250 nan 0.000 0.446 168 N N 1.289 119.865 118.700 -0.206 0.000 2.370 168 N HA -0.007 4.732 4.740 -0.002 0.000 0.198 168 N C -0.776 174.565 175.510 -0.281 0.000 1.156 168 N CA 0.177 53.115 53.050 -0.186 0.000 0.839 168 N CB 0.368 38.765 38.487 -0.150 0.000 0.989 168 N HN 0.135 nan 8.380 nan 0.000 0.468 169 K N 0.704 120.798 120.400 -0.511 0.000 3.077 169 K HA -0.158 4.161 4.320 -0.002 0.000 0.264 169 K C -0.778 175.340 176.600 -0.803 0.000 1.008 169 K CA 0.608 56.279 56.287 -1.027 0.000 0.740 169 K CB -1.460 30.844 32.500 -0.326 0.000 1.273 169 K HN 0.270 nan 8.250 nan 0.000 0.477 170 E N 0.492 120.332 120.200 -0.600 0.000 2.280 170 E HA 0.119 4.468 4.350 -0.002 0.000 0.279 170 E C 0.526 176.967 176.600 -0.265 0.000 1.325 170 E CA -0.210 56.017 56.400 -0.287 0.000 1.486 170 E CB -0.201 29.390 29.700 -0.181 0.000 1.466 170 E HN 0.285 nan 8.360 nan 0.000 0.473 171 F N 1.618 121.553 119.950 -0.025 0.000 2.095 171 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 171 F C 2.609 178.394 175.800 -0.025 0.000 1.104 171 F CA 1.224 59.208 58.000 -0.028 0.000 1.232 171 F CB -0.073 38.913 39.000 -0.025 0.000 0.987 171 F HN 0.244 nan 8.300 nan 0.000 0.475 172 E N 1.588 121.885 120.200 0.161 0.000 2.051 172 E HA -0.258 4.091 4.350 -0.002 0.000 0.192 172 E C 1.887 178.512 176.600 0.042 0.000 0.991 172 E CA 1.570 58.021 56.400 0.085 0.000 0.799 172 E CB -0.766 28.972 29.700 0.064 0.000 0.748 172 E HN 0.260 nan 8.360 nan 0.000 0.449 173 K N 1.289 121.699 120.400 0.017 0.000 2.057 173 K HA 0.035 4.354 4.320 -0.002 0.000 0.207 173 K C 2.169 178.766 176.600 -0.005 0.000 1.049 173 K CA 1.780 58.066 56.287 -0.001 0.000 0.931 173 K CB -0.712 31.774 32.500 -0.024 0.000 0.714 173 K HN 0.201 nan 8.250 nan 0.000 0.440 174 A N -0.328 122.481 122.820 -0.018 0.000 1.933 174 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 174 A C 2.313 179.900 177.584 0.005 0.000 1.175 174 A CA 2.152 54.174 52.037 -0.024 0.000 0.628 174 A CB -1.018 17.958 19.000 -0.040 0.000 0.814 174 A HN 0.410 nan 8.150 nan 0.000 0.444 175 S N 0.021 115.738 115.700 0.028 0.000 2.355 175 S HA -0.215 4.254 4.470 -0.002 0.000 0.222 175 S C 2.161 176.769 174.600 0.014 0.000 1.031 175 S CA 1.954 60.168 58.200 0.024 0.000 0.993 175 S CB -0.347 62.873 63.200 0.033 0.000 0.859 175 S HN 0.725 nan 8.310 nan 0.000 0.453 176 K N 0.843 121.252 120.400 0.015 0.000 2.032 176 K HA -0.073 4.246 4.320 -0.002 0.000 0.209 176 K C 2.007 178.619 176.600 0.019 0.000 1.048 176 K CA 2.052 58.345 56.287 0.010 0.000 0.927 176 K CB -0.543 31.963 32.500 0.011 0.000 0.712 176 K HN 0.460 nan 8.250 nan 0.000 0.441 177 I N 1.227 121.823 120.570 0.043 0.000 2.179 177 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 177 I C 2.488 178.664 176.117 0.099 0.000 1.088 177 I CA 0.667 62.032 61.300 0.108 0.000 1.357 177 I CB -0.418 37.625 38.000 0.071 0.000 1.051 177 I HN 0.335 nan 8.210 nan 0.000 0.409 178 L N 1.648 122.894 121.223 0.038 0.000 1.971 178 L HA -0.257 4.082 4.340 -0.002 0.000 0.215 178 L C 2.400 179.282 176.870 0.020 0.000 1.072 178 L CA 2.192 57.045 54.840 0.021 0.000 0.758 178 L CB -0.990 41.068 42.059 -0.002 0.000 0.889 178 L HN 0.240 nan 8.230 nan 0.000 0.433 179 K N -0.266 120.136 120.400 0.003 0.000 2.057 179 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 179 K C 2.168 178.745 176.600 -0.038 0.000 1.049 179 K CA 1.852 58.130 56.287 -0.014 0.000 0.931 179 K CB -0.142 32.348 32.500 -0.017 0.000 0.714 179 K HN 0.354 nan 8.250 nan 0.000 0.440 180 K N 0.128 120.486 120.400 -0.071 0.000 2.031 180 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 180 K C 1.899 178.357 176.600 -0.237 0.000 1.049 180 K CA 1.239 57.418 56.287 -0.181 0.000 0.939 180 K CB 0.115 32.445 32.500 -0.283 0.000 0.717 180 K HN 0.249 nan 8.250 nan 0.000 0.438 181 H N -0.525 118.534 119.070 -0.019 0.000 2.418 181 H HA 0.096 4.651 4.556 -0.003 0.000 0.300 181 H C 0.400 175.713 175.328 -0.025 0.000 1.041 181 H CA 0.224 56.259 56.048 -0.022 0.000 1.364 181 H CB 0.013 29.759 29.762 -0.026 0.000 1.439 181 H HN 0.138 nan 8.280 nan 0.000 0.540 182 M N 2.104 121.765 119.600 0.102 0.000 2.284 182 M HA -0.077 4.402 4.480 -0.002 0.000 0.351 182 M C 1.357 177.669 176.300 0.020 0.000 1.443 182 M CA -0.039 55.286 55.300 0.042 0.000 1.031 182 M CB 0.700 33.309 32.600 0.016 0.000 1.893 182 M HN 0.096 nan 8.290 nan 0.000 0.456 183 S N 2.759 118.468 115.700 0.015 0.000 2.440 183 S HA -0.199 4.270 4.470 -0.002 0.000 0.240 183 S C 1.170 175.771 174.600 0.000 0.000 1.014 183 S CA 1.313 59.517 58.200 0.007 0.000 0.980 183 S CB -0.452 62.750 63.200 0.004 0.000 0.775 183 S HN 0.863 nan 8.310 nan 0.000 0.499 184 K N 0.137 120.536 120.400 -0.002 0.000 3.281 184 K HA -0.211 4.108 4.320 -0.002 0.000 0.308 184 K C -0.286 176.313 176.600 -0.003 0.000 1.218 184 K CA 1.096 57.380 56.287 -0.004 0.000 0.923 184 K CB -1.204 31.293 32.500 -0.005 0.000 1.222 184 K HN 0.461 nan 8.250 nan 0.000 0.440 185 D N -0.718 119.681 120.400 -0.002 0.000 2.362 185 D HA 0.020 4.659 4.640 -0.002 0.000 0.238 185 D C -1.408 174.891 176.300 -0.001 0.000 1.212 185 D CA -1.600 52.399 54.000 -0.001 0.000 0.902 185 D CB 0.785 41.584 40.800 -0.001 0.000 1.180 185 D HN -0.102 nan 8.370 nan 0.000 0.445 186 P HA -0.028 nan 4.420 nan 0.000 0.225 186 P C 0.900 178.201 177.300 0.002 0.000 1.156 186 P CA 1.235 64.336 63.100 0.001 0.000 0.787 186 P CB 0.161 31.862 31.700 0.002 0.000 0.802 187 T N -4.458 110.097 114.554 0.002 0.000 3.129 187 T HA 0.023 4.372 4.350 -0.002 0.000 0.251 187 T C 1.186 175.887 174.700 0.002 0.000 1.117 187 T CA 1.344 63.446 62.100 0.003 0.000 1.034 187 T CB -0.955 67.915 68.868 0.003 0.000 0.968 187 T HN 0.139 nan 8.240 nan 0.000 0.526 188 T N -2.994 111.560 114.554 -0.000 0.000 3.041 188 T HA 0.224 4.574 4.350 -0.002 0.000 0.276 188 T C 1.590 176.287 174.700 -0.004 0.000 0.948 188 T CA 0.107 62.205 62.100 -0.002 0.000 0.885 188 T CB 0.005 68.870 68.868 -0.005 0.000 1.175 188 T HN 0.244 nan 8.240 nan 0.000 0.529 189 Q N 2.279 122.077 119.800 -0.003 0.000 2.181 189 Q HA -0.038 4.301 4.340 -0.002 0.000 0.205 189 Q C 2.156 178.152 176.000 -0.006 0.000 0.980 189 Q CA 1.794 57.594 55.803 -0.005 0.000 0.862 189 Q CB -0.260 28.475 28.738 -0.004 0.000 0.905 189 Q HN 0.655 nan 8.270 nan 0.000 0.429 190 K N -0.701 119.698 120.400 -0.002 0.000 2.057 190 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 190 K C 1.905 178.501 176.600 -0.006 0.000 1.050 190 K CA 1.151 57.438 56.287 -0.000 0.000 0.935 190 K CB -0.230 32.276 32.500 0.009 0.000 0.715 190 K HN 0.321 nan 8.250 nan 0.000 0.439 191 L N 1.746 122.966 121.223 -0.005 0.000 2.046 191 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 191 L C 2.374 179.226 176.870 -0.031 0.000 1.077 191 L CA 1.667 56.499 54.840 -0.013 0.000 0.747 191 L CB -0.548 41.506 42.059 -0.008 0.000 0.896 191 L HN 0.131 nan 8.230 nan 0.000 0.432 192 R N -0.558 119.927 120.500 -0.025 0.000 2.092 192 R HA -0.149 4.190 4.340 -0.002 0.000 0.231 192 R C 2.076 178.355 176.300 -0.035 0.000 1.119 192 R CA 1.900 57.982 56.100 -0.029 0.000 0.970 192 R CB -0.290 29.998 30.300 -0.019 0.000 0.864 192 R HN 0.595 nan 8.270 nan 0.000 0.440 193 N N -0.033 118.648 118.700 -0.031 0.000 2.106 193 N HA -0.132 4.607 4.740 -0.002 0.000 0.188 193 N C 1.145 176.619 175.510 -0.059 0.000 1.029 193 N CA 1.194 54.223 53.050 -0.035 0.000 0.848 193 N CB -0.047 38.427 38.487 -0.022 0.000 1.007 193 N HN 0.185 nan 8.380 nan 0.000 0.423 194 D N 1.203 121.559 120.400 -0.073 0.000 2.106 194 D HA -0.140 4.499 4.640 -0.002 0.000 0.191 194 D C 2.061 178.247 176.300 -0.191 0.000 0.997 194 D CA 0.848 54.758 54.000 -0.149 0.000 0.834 194 D CB -0.408 40.305 40.800 -0.145 0.000 0.956 194 D HN 0.213 nan 8.370 nan 0.000 0.448 195 L N 0.195 121.339 121.223 -0.131 0.000 2.012 195 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 195 L C 2.668 179.494 176.870 -0.073 0.000 1.073 195 L CA 0.732 55.507 54.840 -0.107 0.000 0.748 195 L CB -0.427 41.585 42.059 -0.080 0.000 0.891 195 L HN 0.067 nan 8.230 nan 0.000 0.431 196 L N -0.377 120.812 121.223 -0.057 0.000 2.079 196 L HA -0.276 4.063 4.340 -0.002 0.000 0.210 196 L C 2.208 179.051 176.870 -0.046 0.000 1.081 196 L CA 1.659 56.476 54.840 -0.038 0.000 0.752 196 L CB -0.562 41.478 42.059 -0.031 0.000 0.896 196 L HN 0.403 nan 8.230 nan 0.000 0.433 197 N N -0.250 118.409 118.700 -0.068 0.000 2.216 197 N HA -0.124 4.615 4.740 -0.002 0.000 0.183 197 N C 1.940 177.402 175.510 -0.079 0.000 1.017 197 N CA 0.786 53.794 53.050 -0.070 0.000 0.861 197 N CB 0.028 38.471 38.487 -0.073 0.000 0.986 197 N HN 0.250 nan 8.380 nan 0.000 0.428 198 I N 1.139 121.644 120.570 -0.108 0.000 2.286 198 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 198 I C 1.850 177.966 176.117 -0.002 0.000 1.115 198 I CA 1.062 62.318 61.300 -0.074 0.000 1.392 198 I CB -0.090 37.842 38.000 -0.113 0.000 1.065 198 I HN 0.158 nan 8.210 nan 0.000 0.418 199 I N -0.107 120.475 120.570 0.021 0.000 2.394 199 I HA -0.240 3.929 4.170 -0.002 0.000 0.251 199 I C 2.671 178.725 176.117 -0.105 0.000 1.136 199 I CA 0.852 62.202 61.300 0.082 0.000 1.425 199 I CB -0.373 37.690 38.000 0.105 0.000 1.079 199 I HN 0.168 nan 8.210 nan 0.000 0.425 200 R N 1.372 121.818 120.500 -0.089 0.000 2.082 200 R HA -0.251 4.088 4.340 -0.002 0.000 0.228 200 R C 2.220 178.423 176.300 -0.162 0.000 1.140 200 R CA 2.288 58.322 56.100 -0.109 0.000 0.920 200 R CB -0.225 30.033 30.300 -0.070 0.000 0.828 200 R HN 0.384 nan 8.270 nan 0.000 0.430 201 E N 0.577 120.700 120.200 -0.129 0.000 2.482 201 E HA -0.100 4.249 4.350 -0.002 0.000 0.196 201 E C -0.458 176.027 176.600 -0.192 0.000 1.047 201 E CA 0.424 56.748 56.400 -0.127 0.000 0.869 201 E CB 0.235 29.901 29.700 -0.057 0.000 0.836 201 E HN 0.164 nan 8.360 nan 0.000 0.520 202 K N 0.501 120.725 120.400 -0.294 0.000 3.125 202 K HA -0.194 4.125 4.320 -0.002 0.000 0.268 202 K C -0.585 176.011 176.600 -0.008 0.000 1.078 202 K CA 0.696 56.745 56.287 -0.396 0.000 0.775 202 K CB -2.561 29.535 32.500 -0.673 0.000 1.253 202 K HN 0.202 nan 8.250 nan 0.000 0.486 203 N N 1.763 120.487 118.700 0.041 0.000 3.050 203 N HA 0.120 4.859 4.740 -0.002 0.000 0.289 203 N C 1.026 176.619 175.510 0.138 0.000 1.209 203 N CA -0.128 52.974 53.050 0.086 0.000 1.154 203 N CB -0.008 38.535 38.487 0.094 0.000 1.444 203 N HN 0.323 nan 8.380 nan 0.000 0.529 204 L N 0.251 121.563 121.223 0.148 0.000 2.450 204 L HA -0.071 4.268 4.340 -0.002 0.000 0.224 204 L C 1.586 178.520 176.870 0.107 0.000 1.149 204 L CA 0.692 55.610 54.840 0.130 0.000 0.816 204 L CB -0.200 41.930 42.059 0.118 0.000 0.932 204 L HN 0.418 nan 8.230 nan 0.000 0.449 205 A N -2.265 120.616 122.820 0.103 0.000 2.307 205 A HA -0.022 4.297 4.320 -0.002 0.000 0.218 205 A C 0.816 178.449 177.584 0.082 0.000 1.228 205 A CA -0.221 51.863 52.037 0.077 0.000 0.857 205 A CB -0.488 18.542 19.000 0.051 0.000 0.897 205 A HN 0.292 nan 8.150 nan 0.000 0.495 206 H N 0.802 119.892 119.070 0.034 0.000 2.803 206 H HA 0.111 4.666 4.556 -0.002 0.000 0.330 206 H C -1.772 173.576 175.328 0.033 0.000 1.057 206 H CA -1.304 54.762 56.048 0.029 0.000 1.458 206 H CB 1.216 30.994 29.762 0.026 0.000 1.470 206 H HN 0.012 nan 8.280 nan 0.000 0.560 207 P HA -0.238 nan 4.420 nan 0.000 0.218 207 P C 1.735 179.104 177.300 0.115 0.000 1.154 207 P CA 1.119 64.178 63.100 -0.068 0.000 0.872 207 P CB 0.272 31.867 31.700 -0.175 0.000 0.790 208 V N -0.611 119.502 119.914 0.331 0.000 2.332 208 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 208 V C 2.279 178.485 176.094 0.187 0.000 1.055 208 V CA 1.617 64.076 62.300 0.265 0.000 1.038 208 V CB -0.971 30.998 31.823 0.243 0.000 0.651 208 V HN 0.066 nan 8.190 nan 0.000 0.450 209 I N -0.580 120.101 120.570 0.185 0.000 2.277 209 I HA -0.106 4.064 4.170 -0.002 0.000 0.243 209 I C 2.545 178.755 176.117 0.155 0.000 1.094 209 I CA 1.211 62.585 61.300 0.122 0.000 1.393 209 I CB -1.294 36.764 38.000 0.097 0.000 1.078 209 I HN 0.343 nan 8.210 nan 0.000 0.417 210 Q N 0.816 120.693 119.800 0.129 0.000 2.167 210 Q HA -0.122 4.217 4.340 -0.002 0.000 0.202 210 Q C 1.635 177.700 176.000 0.109 0.000 0.970 210 Q CA 1.155 57.020 55.803 0.105 0.000 0.855 210 Q CB -0.625 28.151 28.738 0.064 0.000 0.911 210 Q HN 0.643 nan 8.270 nan 0.000 0.438 211 N N -0.403 118.368 118.700 0.118 0.000 2.412 211 N HA -0.002 4.737 4.740 -0.002 0.000 0.184 211 N C -0.209 175.377 175.510 0.127 0.000 1.101 211 N CA -0.363 52.745 53.050 0.097 0.000 0.881 211 N CB 0.099 38.633 38.487 0.078 0.000 0.969 211 N HN 0.040 nan 8.380 nan 0.000 0.459 212 F N 1.867 121.837 119.950 0.034 0.000 2.506 212 F HA 0.142 4.668 4.527 -0.002 0.000 0.371 212 F C 0.260 176.093 175.800 0.055 0.000 1.078 212 F CA -0.478 57.541 58.000 0.032 0.000 1.195 212 F CB 0.734 39.744 39.000 0.018 0.000 1.099 212 F HN -0.282 nan 8.300 nan 0.000 0.548 213 S N 6.441 121.731 115.700 -0.684 0.000 2.520 213 S HA 0.169 4.638 4.470 -0.002 0.000 0.324 213 S C 0.602 174.745 174.600 -0.762 0.000 1.069 213 S CA -0.578 57.317 58.200 -0.508 0.000 1.121 213 S CB 0.064 63.123 63.200 -0.235 0.000 0.971 213 S HN 0.782 nan 8.310 nan 0.000 0.463 214 Y N 4.043 123.965 120.300 -0.630 0.000 2.224 214 Y HA -0.097 4.452 4.550 -0.002 0.000 0.289 214 Y C 2.154 178.022 175.900 -0.054 0.000 1.146 214 Y CA 2.338 60.291 58.100 -0.246 0.000 1.182 214 Y CB -0.009 38.492 38.460 0.068 0.000 0.983 214 Y HN 0.798 nan 8.280 nan 0.000 0.524 215 E N -0.466 119.740 120.200 0.009 0.000 2.058 215 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 215 E C 2.051 178.610 176.600 -0.069 0.000 0.997 215 E CA 2.457 58.859 56.400 0.002 0.000 0.801 215 E CB -0.626 29.092 29.700 0.029 0.000 0.746 215 E HN 0.388 nan 8.360 nan 0.000 0.450 216 T N 0.562 115.056 114.554 -0.100 0.000 2.788 216 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 216 T C 1.467 176.114 174.700 -0.088 0.000 1.044 216 T CA 1.249 63.297 62.100 -0.087 0.000 1.139 216 T CB -0.596 68.218 68.868 -0.090 0.000 0.867 216 T HN 0.314 nan 8.240 nan 0.000 0.454 217 F N 2.081 121.845 119.950 -0.310 0.000 2.069 217 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 217 F C 2.405 178.063 175.800 -0.237 0.000 1.113 217 F CA 1.438 59.258 58.000 -0.299 0.000 1.214 217 F CB -0.745 37.985 39.000 -0.451 0.000 0.978 217 F HN 0.107 nan 8.300 nan 0.000 0.474 218 Q N -0.335 119.068 119.800 -0.661 0.000 2.061 218 Q HA -0.241 4.098 4.340 -0.002 0.000 0.204 218 Q C 2.258 178.176 176.000 -0.137 0.000 0.984 218 Q CA 1.854 57.346 55.803 -0.517 0.000 0.846 218 Q CB -0.286 28.304 28.738 -0.246 0.000 0.902 218 Q HN 0.482 nan 8.270 nan 0.000 0.421 219 Q N 0.547 120.312 119.800 -0.058 0.000 2.124 219 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 219 Q C 1.799 177.772 176.000 -0.044 0.000 0.977 219 Q CA 1.227 57.043 55.803 0.022 0.000 0.850 219 Q CB -0.076 28.667 28.738 0.008 0.000 0.901 219 Q HN 0.343 nan 8.270 nan 0.000 0.429 220 K N -0.315 120.028 120.400 -0.095 0.000 2.097 220 K HA -0.022 4.297 4.320 -0.002 0.000 0.205 220 K C 2.055 178.608 176.600 -0.079 0.000 1.050 220 K CA 0.800 57.048 56.287 -0.066 0.000 0.938 220 K CB -0.018 32.457 32.500 -0.043 0.000 0.718 220 K HN 0.148 nan 8.250 nan 0.000 0.442 221 M N 0.664 120.139 119.600 -0.209 0.000 2.117 221 M HA -0.121 4.359 4.480 -0.002 0.000 0.262 221 M C 2.293 178.517 176.300 -0.127 0.000 1.065 221 M CA 1.153 56.335 55.300 -0.196 0.000 1.114 221 M CB -0.951 31.385 32.600 -0.439 0.000 1.361 221 M HN 0.134 nan 8.290 nan 0.000 0.408 222 L N 0.205 121.308 121.223 -0.200 0.000 2.046 222 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 222 L C 2.530 179.324 176.870 -0.126 0.000 1.077 222 L CA 1.848 56.536 54.840 -0.254 0.000 0.747 222 L CB -0.645 41.276 42.059 -0.229 0.000 0.896 222 L HN 0.088 nan 8.230 nan 0.000 0.432 223 R N -0.646 119.816 120.500 -0.063 0.000 2.094 223 R HA -0.242 4.097 4.340 -0.002 0.000 0.239 223 R C 2.196 178.477 176.300 -0.032 0.000 1.137 223 R CA 2.275 58.352 56.100 -0.039 0.000 0.943 223 R CB -1.351 28.944 30.300 -0.008 0.000 0.850 223 R HN 0.520 nan 8.270 nan 0.000 0.433 224 F N 0.442 120.324 119.950 -0.113 0.000 2.075 224 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 224 F C 1.832 177.558 175.800 -0.123 0.000 1.113 224 F CA 1.649 59.587 58.000 -0.102 0.000 1.218 224 F CB -0.473 38.503 39.000 -0.040 0.000 0.984 224 F HN 0.012 nan 8.300 nan 0.000 0.472 225 L N 0.143 121.304 121.223 -0.103 0.000 2.083 225 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 225 L C 2.465 179.249 176.870 -0.144 0.000 1.083 225 L CA 1.789 56.560 54.840 -0.115 0.000 0.752 225 L CB -0.830 41.231 42.059 0.004 0.000 0.899 225 L HN 0.235 nan 8.230 nan 0.000 0.433 226 E N -0.068 120.033 120.200 -0.165 0.000 2.153 226 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 226 E C 2.187 178.674 176.600 -0.188 0.000 0.988 226 E CA 1.236 57.559 56.400 -0.128 0.000 0.811 226 E CB 0.087 29.709 29.700 -0.131 0.000 0.746 226 E HN 0.525 nan 8.360 nan 0.000 0.466 227 S N -0.319 115.149 115.700 -0.387 0.000 2.507 227 S HA -0.112 4.357 4.470 -0.002 0.000 0.235 227 S C 1.095 175.400 174.600 -0.491 0.000 0.988 227 S CA 0.537 58.467 58.200 -0.451 0.000 0.944 227 S CB -0.176 62.708 63.200 -0.528 0.000 0.762 227 S HN 0.336 nan 8.310 nan 0.000 0.526 228 H N 0.795 119.814 119.070 -0.086 0.000 2.505 228 H HA 0.510 5.067 4.556 0.001 0.000 0.289 228 H C -0.123 175.230 175.328 0.041 0.000 1.052 228 H CA -0.182 55.875 56.048 0.015 0.000 1.156 228 H CB -0.064 29.814 29.762 0.193 0.000 1.507 228 H HN 0.407 nan 8.280 nan 0.000 0.548 229 L N -0.046 121.223 121.223 0.076 0.000 2.354 229 L HA 0.321 4.660 4.340 -0.002 0.000 0.264 229 L C 0.409 177.315 176.870 0.059 0.000 1.008 229 L CA -0.926 53.974 54.840 0.100 0.000 0.819 229 L CB 2.373 44.542 42.059 0.184 0.000 1.339 229 L HN -0.030 nan 8.230 nan 0.000 0.420 230 D N 0.366 120.808 120.400 0.070 0.000 2.339 230 D HA -0.028 4.611 4.640 -0.002 0.000 0.245 230 D C -0.315 176.027 176.300 0.071 0.000 1.115 230 D CA 0.093 54.126 54.000 0.055 0.000 0.917 230 D CB 1.866 42.697 40.800 0.053 0.000 1.192 230 D HN 0.644 nan 8.370 nan 0.000 0.428 231 D N 0.820 121.250 120.400 0.051 0.000 2.340 231 D HA 0.134 4.773 4.640 -0.002 0.000 0.220 231 D C 0.167 176.512 176.300 0.074 0.000 1.039 231 D CA -0.158 53.874 54.000 0.053 0.000 0.866 231 D CB 0.140 40.956 40.800 0.027 0.000 0.913 231 D HN 0.429 nan 8.370 nan 0.000 0.523 232 A N 0.316 123.181 122.820 0.076 0.000 2.492 232 A HA 0.107 4.426 4.320 -0.002 0.000 0.236 232 A C 0.444 178.074 177.584 0.077 0.000 1.078 232 A CA -0.124 51.955 52.037 0.070 0.000 0.773 232 A CB 0.165 19.203 19.000 0.063 0.000 1.023 232 A HN 0.308 nan 8.150 nan 0.000 0.504 233 E N 1.395 121.613 120.200 0.030 0.000 2.259 233 E HA 0.319 4.668 4.350 -0.002 0.000 0.281 233 E C -2.127 174.452 176.600 -0.034 0.000 1.027 233 E CA -1.887 54.484 56.400 -0.049 0.000 0.838 233 E CB 0.619 30.288 29.700 -0.051 0.000 1.066 233 E HN 0.510 nan 8.360 nan 0.000 0.401 234 P HA -0.084 nan 4.420 nan 0.000 0.271 234 P C 0.113 177.421 177.300 0.014 0.000 1.216 234 P CA -0.048 63.070 63.100 0.029 0.000 0.776 234 P CB 0.634 32.368 31.700 0.057 0.000 0.881 235 Y N 3.266 123.475 120.300 -0.152 0.000 2.062 235 Y HA -0.279 4.270 4.550 -0.001 0.000 0.276 235 Y C 2.158 177.842 175.900 -0.360 0.000 1.189 235 Y CA 1.855 59.757 58.100 -0.330 0.000 1.130 235 Y CB -1.098 36.962 38.460 -0.667 0.000 0.959 235 Y HN 0.225 nan 8.280 nan 0.000 0.499 236 L N -0.958 120.005 121.223 -0.433 0.000 2.079 236 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 236 L C 2.422 179.042 176.870 -0.416 0.000 1.081 236 L CA 1.201 55.713 54.840 -0.546 0.000 0.752 236 L CB -0.774 40.974 42.059 -0.518 0.000 0.896 236 L HN 0.307 nan 8.230 nan 0.000 0.433 237 L N -0.668 120.445 121.223 -0.184 0.000 2.141 237 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 237 L C 2.382 179.154 176.870 -0.163 0.000 1.094 237 L CA 1.873 56.654 54.840 -0.098 0.000 0.763 237 L CB -0.658 41.380 42.059 -0.035 0.000 0.908 237 L HN 0.092 nan 8.230 nan 0.000 0.437 238 T N -0.411 114.024 114.554 -0.198 0.000 2.737 238 T HA -0.128 4.222 4.350 -0.002 0.000 0.265 238 T C 1.833 176.392 174.700 -0.235 0.000 1.038 238 T CA 1.688 63.685 62.100 -0.172 0.000 1.144 238 T CB -0.136 68.665 68.868 -0.112 0.000 0.866 238 T HN 0.188 nan 8.240 nan 0.000 0.434 239 M N 1.089 120.443 119.600 -0.410 0.000 2.374 239 M HA 0.182 4.661 4.480 -0.002 0.000 0.264 239 M C 2.530 178.660 176.300 -0.283 0.000 1.067 239 M CA 0.551 55.606 55.300 -0.408 0.000 1.103 239 M CB -1.478 30.726 32.600 -0.660 0.000 1.402 239 M HN 0.278 nan 8.290 nan 0.000 0.444 240 A N -0.297 122.364 122.820 -0.266 0.000 2.021 240 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 240 A C 2.328 179.836 177.584 -0.127 0.000 1.163 240 A CA 1.029 52.950 52.037 -0.194 0.000 0.676 240 A CB -0.265 18.615 19.000 -0.200 0.000 0.818 240 A HN 0.413 nan 8.150 nan 0.000 0.453 241 K N -0.321 120.009 120.400 -0.116 0.000 2.116 241 K HA -0.010 4.310 4.320 -0.002 0.000 0.203 241 K C 1.946 178.502 176.600 -0.074 0.000 1.052 241 K CA 1.168 57.409 56.287 -0.077 0.000 0.952 241 K CB -0.025 32.436 32.500 -0.065 0.000 0.729 241 K HN 0.336 nan 8.250 nan 0.000 0.446 242 K N 0.684 121.029 120.400 -0.092 0.000 1.965 242 K HA -0.073 4.246 4.320 -0.002 0.000 0.214 242 K C 2.056 178.611 176.600 -0.074 0.000 1.042 242 K CA 1.380 57.620 56.287 -0.077 0.000 0.950 242 K CB -0.359 32.088 32.500 -0.089 0.000 0.733 242 K HN 0.090 nan 8.250 nan 0.000 0.441 243 A N 1.455 124.219 122.820 -0.094 0.000 1.894 243 A HA -0.278 4.041 4.320 -0.002 0.000 0.220 243 A C 2.123 179.668 177.584 -0.065 0.000 1.237 243 A CA 2.020 54.007 52.037 -0.083 0.000 0.660 243 A CB -1.254 17.682 19.000 -0.106 0.000 0.835 243 A HN 0.358 nan 8.150 nan 0.000 0.461 244 L N -0.614 120.569 121.223 -0.068 0.000 2.263 244 L HA -0.186 4.153 4.340 -0.002 0.000 0.216 244 L C 2.151 178.998 176.870 -0.039 0.000 1.111 244 L CA 2.055 56.864 54.840 -0.050 0.000 0.773 244 L CB -0.361 41.669 42.059 -0.048 0.000 0.906 244 L HN 0.745 nan 8.230 nan 0.000 0.439 245 K N -1.599 118.777 120.400 -0.040 0.000 2.498 245 K HA 0.064 4.383 4.320 -0.002 0.000 0.207 245 K C 1.486 178.069 176.600 -0.028 0.000 1.033 245 K CA 0.271 56.540 56.287 -0.031 0.000 1.138 245 K CB 0.671 33.154 32.500 -0.029 0.000 0.860 245 K HN -0.086 nan 8.250 nan 0.000 0.490 246 S N 0.958 116.639 115.700 -0.031 0.000 2.341 246 S HA -0.035 4.434 4.470 -0.002 0.000 0.216 246 S C 0.330 174.917 174.600 -0.022 0.000 1.034 246 S CA 0.223 58.407 58.200 -0.027 0.000 0.964 246 S CB -0.136 63.045 63.200 -0.031 0.000 0.882 246 S HN 0.488 nan 8.310 nan 0.000 0.469 247 E N 1.924 122.110 120.200 -0.024 0.000 2.459 247 E HA 0.317 4.666 4.350 -0.002 0.000 0.264 247 E C -0.479 176.111 176.600 -0.016 0.000 1.055 247 E CA 0.351 56.740 56.400 -0.019 0.000 0.957 247 E CB 0.236 29.924 29.700 -0.020 0.000 0.952 247 E HN 0.404 nan 8.360 nan 0.000 0.448 248 S N -1.006 114.686 115.700 -0.013 0.000 2.669 248 S HA 0.582 5.051 4.470 -0.002 0.000 0.304 248 S C -0.823 173.772 174.600 -0.009 0.000 1.021 248 S CA -0.533 57.660 58.200 -0.011 0.000 0.854 248 S CB 1.149 64.343 63.200 -0.011 0.000 1.048 248 S HN 1.275 nan 8.310 nan 0.000 0.452 249 A N 0.000 122.815 122.820 -0.008 0.000 2.254 249 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 249 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 249 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 249 A HN 0.000 nan 8.150 nan 0.000 0.486