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 2nox_1_J DATA FIRST_RESID 39 DATA SEQUENCE RDMSYGDYLG LDQILSAQHP LSPDHNEMLF IVQHQTTELW MKLMLHELRA DATA SEQUENCE ARDGVKSDQL QPAFKMLARV SRIMDQLVQA WNVLATMTPP EYSAMRPYLG DATA SEQUENCE ASSGFQSYQY REIEFILGNK NAAMLRPHAH RPEHLELVET ALHTPSMYDE DATA SEQUENCE AIRLMARRGF QIDPEVVERD WTQPTQYNAS VEAAWLEVYR NPSAHWELYE DATA SEQUENCE LGEKFVDLED AFRQWRFRHV TTVERVIGFK XXXXGTEGVS YLRRMLDVVL DATA SEQUENCE FPELWKLRTD L 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 39 R HA 0.000 nan 4.340 nan 0.000 0.208 39 R C 0.000 176.308 176.300 0.014 0.000 0.893 39 R CA 0.000 56.107 56.100 0.012 0.000 0.921 39 R CB 0.000 30.308 30.300 0.013 0.000 0.687 40 D N 1.392 121.800 120.400 0.015 0.000 2.371 40 D HA 0.172 4.813 4.640 0.001 0.000 0.242 40 D C 0.572 176.888 176.300 0.026 0.000 1.218 40 D CA -0.056 53.954 54.000 0.016 0.000 0.945 40 D CB 0.701 41.509 40.800 0.012 0.000 1.137 40 D HN 0.306 nan 8.370 nan 0.000 0.464 41 M N 1.399 121.016 119.600 0.028 0.000 2.227 41 M HA 0.111 4.592 4.480 0.001 0.000 0.349 41 M C -0.311 176.022 176.300 0.056 0.000 1.443 41 M CA -0.097 55.230 55.300 0.045 0.000 1.110 41 M CB 0.126 32.757 32.600 0.051 0.000 1.773 41 M HN 0.421 nan 8.290 nan 0.000 0.463 42 S N 4.320 120.066 115.700 0.075 0.000 2.672 42 S HA 0.170 4.641 4.470 0.001 0.000 0.276 42 S C 0.728 175.427 174.600 0.166 0.000 1.207 42 S CA -0.724 57.541 58.200 0.108 0.000 1.002 42 S CB 0.751 64.013 63.200 0.103 0.000 0.998 42 S HN 0.849 nan 8.310 nan 0.000 0.542 43 Y N 2.202 122.532 120.300 0.050 0.000 2.029 43 Y HA -0.243 4.307 4.550 0.001 0.000 0.269 43 Y C 2.326 178.279 175.900 0.089 0.000 1.201 43 Y CA 2.490 60.639 58.100 0.080 0.000 1.115 43 Y CB -1.130 37.354 38.460 0.041 0.000 0.945 43 Y HN 0.861 nan 8.280 nan 0.000 0.497 44 G N -0.417 108.465 108.800 0.135 0.000 2.446 44 G HA2 -0.308 3.652 3.960 0.001 0.000 0.217 44 G HA3 -0.308 3.652 3.960 0.001 0.000 0.217 44 G C 1.296 176.178 174.900 -0.030 0.000 1.168 44 G CA 1.216 46.320 45.100 0.008 0.000 0.771 44 G HN 0.451 nan 8.290 nan 0.000 0.551 45 D N -0.456 119.961 120.400 0.028 0.000 2.092 45 D HA -0.152 4.489 4.640 0.001 0.000 0.193 45 D C 2.003 178.311 176.300 0.013 0.000 0.994 45 D CA 1.129 55.144 54.000 0.024 0.000 0.828 45 D CB -0.532 40.302 40.800 0.057 0.000 0.963 45 D HN 0.375 nan 8.370 nan 0.000 0.450 46 Y N 1.108 121.366 120.300 -0.070 0.000 2.181 46 Y HA -0.100 4.450 4.550 0.001 0.000 0.288 46 Y C 1.960 177.781 175.900 -0.131 0.000 1.146 46 Y CA 1.308 59.358 58.100 -0.084 0.000 1.164 46 Y CB -0.293 38.126 38.460 -0.069 0.000 0.982 46 Y HN -0.069 nan 8.280 nan 0.000 0.515 47 L N -0.222 120.815 121.223 -0.309 0.000 2.591 47 L HA 0.206 4.546 4.340 0.001 0.000 0.228 47 L C 1.540 178.229 176.870 -0.302 0.000 1.133 47 L CA 0.511 55.101 54.840 -0.417 0.000 0.880 47 L CB -0.724 41.077 42.059 -0.430 0.000 1.033 47 L HN 0.442 nan 8.230 nan 0.000 0.450 48 G N 0.722 109.391 108.800 -0.218 0.000 2.323 48 G HA2 -0.290 3.670 3.960 0.001 0.000 0.292 48 G HA3 -0.290 3.670 3.960 0.001 0.000 0.292 48 G C 0.806 175.630 174.900 -0.127 0.000 1.040 48 G CA 0.295 45.305 45.100 -0.150 0.000 0.942 48 G HN 0.364 nan 8.290 nan 0.000 0.506 49 L N -1.177 119.973 121.223 -0.122 0.000 2.217 49 L HA -0.007 4.333 4.340 0.001 0.000 0.211 49 L C 2.521 179.357 176.870 -0.058 0.000 1.107 49 L CA 1.543 56.324 54.840 -0.097 0.000 0.783 49 L CB -0.200 41.808 42.059 -0.086 0.000 0.919 49 L HN 0.229 nan 8.230 nan 0.000 0.442 50 D N -0.479 119.896 120.400 -0.041 0.000 2.178 50 D HA -0.185 4.455 4.640 0.001 0.000 0.201 50 D C 2.306 178.589 176.300 -0.028 0.000 0.980 50 D CA 0.952 54.938 54.000 -0.024 0.000 0.842 50 D CB 0.118 40.911 40.800 -0.012 0.000 0.948 50 D HN 0.347 nan 8.370 nan 0.000 0.472 51 Q N -0.161 119.614 119.800 -0.041 0.000 1.990 51 Q HA -0.098 4.242 4.340 0.001 0.000 0.200 51 Q C 2.118 178.085 176.000 -0.054 0.000 0.980 51 Q CA 0.632 56.412 55.803 -0.040 0.000 0.832 51 Q CB 0.020 28.729 28.738 -0.049 0.000 0.897 51 Q HN 0.279 nan 8.270 nan 0.000 0.427 52 I N 0.704 121.228 120.570 -0.077 0.000 2.118 52 I HA -0.228 3.942 4.170 0.001 0.000 0.241 52 I C 1.776 177.842 176.117 -0.085 0.000 1.070 52 I CA 1.350 62.595 61.300 -0.092 0.000 1.327 52 I CB -0.700 37.232 38.000 -0.115 0.000 1.034 52 I HN 0.245 nan 8.210 nan 0.000 0.405 53 L N 0.489 121.670 121.223 -0.071 0.000 2.653 53 L HA 0.084 4.424 4.340 0.001 0.000 0.232 53 L C 1.567 178.395 176.870 -0.071 0.000 1.169 53 L CA 0.699 55.500 54.840 -0.066 0.000 0.951 53 L CB -0.989 41.045 42.059 -0.042 0.000 1.181 53 L HN 0.315 nan 8.230 nan 0.000 0.460 54 S N -3.000 112.654 115.700 -0.077 0.000 2.819 54 S HA 0.320 4.790 4.470 0.001 0.000 0.249 54 S C 1.184 175.673 174.600 -0.186 0.000 1.030 54 S CA 0.239 58.389 58.200 -0.083 0.000 1.052 54 S CB 0.488 63.690 63.200 0.003 0.000 1.017 54 S HN 0.111 nan 8.310 nan 0.000 0.576 55 A N 0.609 123.304 122.820 -0.207 0.000 2.379 55 A HA 0.461 4.781 4.320 0.001 0.000 0.236 55 A C 0.316 177.681 177.584 -0.365 0.000 1.272 55 A CA -0.183 51.723 52.037 -0.219 0.000 0.886 55 A CB -0.072 18.877 19.000 -0.086 0.000 0.962 55 A HN 0.484 nan 8.150 nan 0.000 0.504 56 Q N 1.588 121.088 119.800 -0.501 0.000 2.430 56 Q HA 0.355 4.695 4.340 0.001 0.000 0.245 56 Q C -1.181 174.539 176.000 -0.466 0.000 1.021 56 Q CA 0.163 55.757 55.803 -0.350 0.000 0.867 56 Q CB 0.585 29.206 28.738 -0.195 0.000 1.210 56 Q HN 0.417 nan 8.270 nan 0.000 0.487 57 H N 2.598 121.666 119.070 -0.003 0.000 2.675 57 H HA 0.305 4.862 4.556 0.001 0.000 0.258 57 H C -2.311 173.010 175.328 -0.011 0.000 1.271 57 H CA -2.230 53.813 56.048 -0.007 0.000 1.462 57 H CB 0.514 30.275 29.762 -0.002 0.000 1.467 57 H HN 0.419 nan 8.280 nan 0.000 0.501 58 P HA -0.001 nan 4.420 nan 0.000 0.268 58 P C 0.698 177.980 177.300 -0.030 0.000 1.205 58 P CA -0.446 62.656 63.100 0.005 0.000 0.771 58 P CB 1.363 33.044 31.700 -0.032 0.000 0.858 59 L N 0.902 122.079 121.223 -0.077 0.000 2.463 59 L HA 0.104 4.444 4.340 0.001 0.000 0.219 59 L C 1.141 177.760 176.870 -0.419 0.000 1.088 59 L CA 1.029 55.803 54.840 -0.109 0.000 0.849 59 L CB -0.850 41.214 42.059 0.009 0.000 1.012 59 L HN 0.401 nan 8.230 nan 0.000 0.468 60 S N -0.541 114.800 115.700 -0.599 0.000 2.722 60 S HA 0.544 5.014 4.470 0.001 0.000 0.292 60 S C -2.021 172.262 174.600 -0.529 0.000 1.135 60 S CA -0.947 56.591 58.200 -1.105 0.000 1.003 60 S CB 1.352 64.097 63.200 -0.757 0.000 1.067 60 S HN 0.011 nan 8.310 nan 0.000 0.546 61 P HA 0.297 nan 4.420 nan 0.000 0.258 61 P C -0.660 176.580 177.300 -0.100 0.000 1.416 61 P CA -0.053 62.938 63.100 -0.182 0.000 0.927 61 P CB -0.514 31.122 31.700 -0.107 0.000 1.444 62 D N -0.627 119.701 120.400 -0.121 0.000 2.350 62 D HA -0.012 4.628 4.640 0.001 0.000 0.249 62 D C 1.488 177.794 176.300 0.009 0.000 1.119 62 D CA -0.175 53.803 54.000 -0.037 0.000 0.886 62 D CB 0.671 41.440 40.800 -0.051 0.000 1.195 62 D HN 0.020 nan 8.370 nan 0.000 0.437 63 H N 3.320 122.374 119.070 -0.026 0.000 2.422 63 H HA -0.086 4.470 4.556 0.001 0.000 0.298 63 H C 0.775 176.107 175.328 0.008 0.000 1.098 63 H CA 1.771 57.815 56.048 -0.008 0.000 1.315 63 H CB 0.242 30.004 29.762 0.001 0.000 1.382 63 H HN 0.389 nan 8.280 nan 0.000 0.523 64 N N 0.321 118.980 118.700 -0.068 0.000 2.336 64 N HA -0.070 4.671 4.740 0.001 0.000 0.189 64 N C 1.257 176.750 175.510 -0.028 0.000 1.113 64 N CA 0.407 53.406 53.050 -0.085 0.000 0.858 64 N CB 0.215 38.735 38.487 0.056 0.000 0.970 64 N HN 0.652 nan 8.380 nan 0.000 0.471 65 E N 0.683 120.856 120.200 -0.045 0.000 2.216 65 E HA -0.077 4.273 4.350 0.001 0.000 0.192 65 E C 1.793 178.433 176.600 0.067 0.000 0.988 65 E CA 0.290 56.703 56.400 0.021 0.000 0.834 65 E CB 0.163 29.837 29.700 -0.044 0.000 0.772 65 E HN -0.009 nan 8.360 nan 0.000 0.479 66 M N 0.970 120.554 119.600 -0.027 0.000 2.082 66 M HA -0.188 4.293 4.480 0.001 0.000 0.258 66 M C 2.054 178.360 176.300 0.010 0.000 1.069 66 M CA 1.220 56.501 55.300 -0.031 0.000 1.102 66 M CB -0.523 32.020 32.600 -0.095 0.000 1.336 66 M HN 0.333 nan 8.290 nan 0.000 0.404 67 L N -0.411 120.819 121.223 0.012 0.000 1.970 67 L HA -0.178 4.162 4.340 0.001 0.000 0.212 67 L C 2.153 179.104 176.870 0.134 0.000 1.071 67 L CA 2.077 56.948 54.840 0.052 0.000 0.751 67 L CB -1.487 40.603 42.059 0.052 0.000 0.889 67 L HN 0.414 nan 8.230 nan 0.000 0.432 68 F N 0.120 120.108 119.950 0.063 0.000 2.087 68 F HA -0.298 4.229 4.527 0.001 0.000 0.299 68 F C 2.200 178.123 175.800 0.204 0.000 1.100 68 F CA 2.253 60.347 58.000 0.156 0.000 1.226 68 F CB -0.296 38.803 39.000 0.165 0.000 0.983 68 F HN 0.156 nan 8.300 nan 0.000 0.479 69 I N -1.064 119.600 120.570 0.157 0.000 2.133 69 I HA -0.270 3.900 4.170 0.001 0.000 0.238 69 I C 2.274 178.387 176.117 -0.007 0.000 1.074 69 I CA 1.278 62.592 61.300 0.025 0.000 1.342 69 I CB -0.827 37.194 38.000 0.036 0.000 1.053 69 I HN -0.060 nan 8.210 nan 0.000 0.404 70 V N 0.644 120.551 119.914 -0.011 0.000 2.407 70 V HA -0.309 3.811 4.120 0.001 0.000 0.248 70 V C 2.487 178.542 176.094 -0.065 0.000 1.055 70 V CA 1.967 64.242 62.300 -0.042 0.000 1.049 70 V CB -0.746 31.052 31.823 -0.041 0.000 0.662 70 V HN 0.445 nan 8.190 nan 0.000 0.455 71 Q N 0.161 119.914 119.800 -0.079 0.000 2.096 71 Q HA -0.274 4.066 4.340 0.001 0.000 0.208 71 Q C 2.039 177.893 176.000 -0.244 0.000 0.993 71 Q CA 2.535 58.229 55.803 -0.182 0.000 0.862 71 Q CB -0.367 28.238 28.738 -0.221 0.000 0.915 71 Q HN 0.800 nan 8.270 nan 0.000 0.416 72 H N -0.689 118.227 119.070 -0.258 0.000 2.326 72 H HA -0.028 4.529 4.556 0.001 0.000 0.301 72 H C 2.072 177.303 175.328 -0.160 0.000 1.081 72 H CA 1.718 57.628 56.048 -0.230 0.000 1.334 72 H CB 0.047 29.653 29.762 -0.261 0.000 1.385 72 H HN 0.408 nan 8.280 nan 0.000 0.504 73 Q N -0.300 119.493 119.800 -0.011 0.000 2.119 73 Q HA -0.124 4.216 4.340 0.001 0.000 0.201 73 Q C 2.293 178.231 176.000 -0.104 0.000 0.972 73 Q CA 1.849 57.617 55.803 -0.059 0.000 0.847 73 Q CB -0.048 28.648 28.738 -0.070 0.000 0.903 73 Q HN 0.633 nan 8.270 nan 0.000 0.433 74 T N -1.930 112.557 114.554 -0.111 0.000 2.821 74 T HA -0.109 4.241 4.350 0.001 0.000 0.267 74 T C 1.993 176.644 174.700 -0.081 0.000 1.046 74 T CA 1.573 63.586 62.100 -0.146 0.000 1.139 74 T CB -0.576 68.234 68.868 -0.095 0.000 0.871 74 T HN 0.090 nan 8.240 nan 0.000 0.454 75 T N 1.787 116.318 114.554 -0.039 0.000 2.777 75 T HA -0.062 4.288 4.350 0.001 0.000 0.266 75 T C 2.015 176.713 174.700 -0.004 0.000 1.040 75 T CA 1.203 63.313 62.100 0.018 0.000 1.141 75 T CB -0.286 68.543 68.868 -0.065 0.000 0.868 75 T HN 0.436 nan 8.240 nan 0.000 0.444 76 E N 0.996 121.163 120.200 -0.055 0.000 2.110 76 E HA -0.048 4.302 4.350 0.001 0.000 0.193 76 E C 2.316 178.851 176.600 -0.109 0.000 0.988 76 E CA 0.737 57.085 56.400 -0.088 0.000 0.804 76 E CB -0.378 29.264 29.700 -0.097 0.000 0.745 76 E HN 0.465 nan 8.360 nan 0.000 0.458 77 L N -0.850 120.284 121.223 -0.149 0.000 2.046 77 L HA -0.169 4.171 4.340 0.001 0.000 0.208 77 L C 2.445 179.204 176.870 -0.186 0.000 1.077 77 L CA 1.367 56.071 54.840 -0.227 0.000 0.747 77 L CB -0.451 41.390 42.059 -0.363 0.000 0.896 77 L HN 0.227 nan 8.230 nan 0.000 0.432 78 W N -0.442 120.793 121.300 -0.110 0.000 2.358 78 W HA -0.201 4.459 4.660 0.001 0.000 0.303 78 W C 2.710 179.153 176.519 -0.128 0.000 1.208 78 W CA 0.486 57.765 57.345 -0.110 0.000 1.274 78 W CB -0.163 29.233 29.460 -0.106 0.000 1.138 78 W HN 0.048 nan 8.180 nan 0.000 0.515 79 M N 0.174 119.821 119.600 0.079 0.000 2.144 79 M HA -0.256 4.224 4.480 0.001 0.000 0.260 79 M C 2.076 178.345 176.300 -0.052 0.000 1.067 79 M CA 1.709 56.982 55.300 -0.044 0.000 1.095 79 M CB -0.771 31.768 32.600 -0.102 0.000 1.365 79 M HN -0.003 nan 8.290 nan 0.000 0.406 80 K N 0.783 121.149 120.400 -0.056 0.000 2.026 80 K HA -0.199 4.121 4.320 0.001 0.000 0.208 80 K C 1.893 178.496 176.600 0.004 0.000 1.048 80 K CA 1.227 57.484 56.287 -0.050 0.000 0.929 80 K CB -0.168 32.284 32.500 -0.080 0.000 0.713 80 K HN 0.121 nan 8.250 nan 0.000 0.439 81 L N 1.111 122.347 121.223 0.022 0.000 2.046 81 L HA -0.112 4.228 4.340 0.001 0.000 0.208 81 L C 2.159 179.091 176.870 0.103 0.000 1.077 81 L CA 1.667 56.547 54.840 0.065 0.000 0.747 81 L CB -0.354 41.796 42.059 0.152 0.000 0.896 81 L HN 0.335 nan 8.230 nan 0.000 0.432 82 M N -1.593 118.045 119.600 0.065 0.000 2.086 82 M HA -0.253 4.228 4.480 0.001 0.000 0.261 82 M C 2.235 178.536 176.300 0.000 0.000 1.067 82 M CA 1.838 57.141 55.300 0.005 0.000 1.116 82 M CB -0.313 32.243 32.600 -0.073 0.000 1.348 82 M HN 0.303 nan 8.290 nan 0.000 0.407 83 L N -1.242 119.978 121.223 -0.005 0.000 1.989 83 L HA -0.304 4.037 4.340 0.001 0.000 0.211 83 L C 2.497 179.392 176.870 0.041 0.000 1.071 83 L CA 1.800 56.639 54.840 -0.001 0.000 0.749 83 L CB -0.945 41.107 42.059 -0.013 0.000 0.890 83 L HN 0.367 nan 8.230 nan 0.000 0.431 84 H N -0.004 119.054 119.070 -0.020 0.000 2.289 84 H HA -0.221 4.335 4.556 0.001 0.000 0.294 84 H C 2.227 177.550 175.328 -0.009 0.000 1.095 84 H CA 2.197 58.239 56.048 -0.010 0.000 1.256 84 H CB 0.216 29.975 29.762 -0.005 0.000 1.359 84 H HN 0.244 nan 8.280 nan 0.000 0.487 85 E N 0.106 120.382 120.200 0.126 0.000 2.112 85 E HA -0.090 4.260 4.350 0.001 0.000 0.190 85 E C 2.657 179.250 176.600 -0.011 0.000 0.979 85 E CA 0.657 57.092 56.400 0.058 0.000 0.814 85 E CB -0.142 29.603 29.700 0.074 0.000 0.762 85 E HN 0.528 nan 8.360 nan 0.000 0.460 86 L N 0.679 121.893 121.223 -0.016 0.000 2.046 86 L HA -0.168 4.173 4.340 0.001 0.000 0.208 86 L C 2.689 179.541 176.870 -0.030 0.000 1.077 86 L CA 1.206 56.029 54.840 -0.028 0.000 0.747 86 L CB -0.309 41.735 42.059 -0.025 0.000 0.896 86 L HN 0.052 nan 8.230 nan 0.000 0.432 87 R N -0.171 120.304 120.500 -0.041 0.000 2.091 87 R HA -0.163 4.178 4.340 0.001 0.000 0.238 87 R C 2.385 178.642 176.300 -0.072 0.000 1.136 87 R CA 1.397 57.465 56.100 -0.052 0.000 0.959 87 R CB -0.569 29.693 30.300 -0.065 0.000 0.856 87 R HN 0.359 nan 8.270 nan 0.000 0.437 88 A N 1.425 124.183 122.820 -0.104 0.000 1.902 88 A HA -0.099 4.222 4.320 0.001 0.000 0.217 88 A C 2.412 179.959 177.584 -0.062 0.000 1.181 88 A CA 1.641 53.620 52.037 -0.098 0.000 0.623 88 A CB -0.591 18.339 19.000 -0.116 0.000 0.818 88 A HN 0.398 nan 8.150 nan 0.000 0.443 89 A N -0.332 122.457 122.820 -0.051 0.000 1.902 89 A HA -0.177 4.143 4.320 0.001 0.000 0.217 89 A C 2.252 179.814 177.584 -0.037 0.000 1.181 89 A CA 1.781 53.791 52.037 -0.046 0.000 0.623 89 A CB -0.496 18.475 19.000 -0.049 0.000 0.818 89 A HN 0.551 nan 8.150 nan 0.000 0.443 90 R N -0.471 120.015 120.500 -0.025 0.000 2.096 90 R HA -0.160 4.181 4.340 0.001 0.000 0.235 90 R C 1.448 177.734 176.300 -0.024 0.000 1.127 90 R CA 1.695 57.791 56.100 -0.006 0.000 0.968 90 R CB -0.319 29.982 30.300 0.001 0.000 0.861 90 R HN 0.441 nan 8.270 nan 0.000 0.440 91 D N -0.533 119.844 120.400 -0.038 0.000 2.123 91 D HA -0.124 4.516 4.640 0.001 0.000 0.196 91 D C 1.683 177.957 176.300 -0.044 0.000 0.992 91 D CA 1.573 55.547 54.000 -0.042 0.000 0.833 91 D CB -0.492 40.279 40.800 -0.049 0.000 0.954 91 D HN 0.501 nan 8.370 nan 0.000 0.455 92 G N 0.666 109.435 108.800 -0.051 0.000 2.421 92 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 92 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 92 G C 1.917 176.780 174.900 -0.061 0.000 1.171 92 G CA 0.884 45.943 45.100 -0.067 0.000 0.775 92 G HN 0.236 nan 8.290 nan 0.000 0.543 93 V N 0.871 120.762 119.914 -0.038 0.000 2.252 93 V HA -0.231 3.890 4.120 0.001 0.000 0.249 93 V C 2.820 178.905 176.094 -0.016 0.000 1.056 93 V CA 2.432 64.727 62.300 -0.008 0.000 1.022 93 V CB -0.485 31.367 31.823 0.048 0.000 0.641 93 V HN 0.366 nan 8.190 nan 0.000 0.445 94 K N 0.575 120.961 120.400 -0.024 0.000 2.152 94 K HA -0.139 4.181 4.320 0.001 0.000 0.206 94 K C 1.856 178.440 176.600 -0.027 0.000 1.048 94 K CA 1.762 58.031 56.287 -0.031 0.000 0.933 94 K CB -0.247 32.230 32.500 -0.039 0.000 0.721 94 K HN 0.648 nan 8.250 nan 0.000 0.447 95 S N 0.100 115.782 115.700 -0.030 0.000 2.575 95 S HA 0.027 4.497 4.470 0.001 0.000 0.237 95 S C 0.007 174.589 174.600 -0.029 0.000 0.975 95 S CA -0.237 57.947 58.200 -0.027 0.000 0.960 95 S CB 0.265 63.447 63.200 -0.030 0.000 0.822 95 S HN 0.220 nan 8.310 nan 0.000 0.472 96 D N 1.779 122.162 120.400 -0.029 0.000 2.701 96 D HA -0.173 4.467 4.640 0.001 0.000 0.235 96 D C -0.680 175.589 176.300 -0.052 0.000 1.155 96 D CA 0.860 54.842 54.000 -0.030 0.000 0.649 96 D CB -1.383 39.410 40.800 -0.010 0.000 1.050 96 D HN 0.774 nan 8.370 nan 0.000 0.425 97 Q N 0.198 119.951 119.800 -0.078 0.000 2.721 97 Q HA 0.314 4.654 4.340 0.001 0.000 0.257 97 Q C 1.485 177.371 176.000 -0.190 0.000 1.070 97 Q CA -0.430 55.310 55.803 -0.105 0.000 0.910 97 Q CB 0.739 29.430 28.738 -0.078 0.000 1.163 97 Q HN 0.324 nan 8.270 nan 0.000 0.501 98 L N 0.255 121.309 121.223 -0.283 0.000 2.395 98 L HA -0.135 4.205 4.340 0.001 0.000 0.218 98 L C 2.053 178.367 176.870 -0.927 0.000 1.130 98 L CA 0.547 55.017 54.840 -0.618 0.000 0.826 98 L CB -0.081 41.553 42.059 -0.709 0.000 0.941 98 L HN 0.524 nan 8.230 nan 0.000 0.451 99 Q N 0.287 119.798 119.800 -0.483 0.000 2.046 99 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 99 Q C -0.146 175.756 176.000 -0.163 0.000 0.975 99 Q CA 1.475 57.106 55.803 -0.287 0.000 0.836 99 Q CB -1.578 27.107 28.738 -0.088 0.000 0.896 99 Q HN 0.417 nan 8.270 nan 0.000 0.428 100 P HA -0.035 nan 4.420 nan 0.000 0.219 100 P C 0.931 178.190 177.300 -0.067 0.000 1.150 100 P CA 1.676 64.736 63.100 -0.067 0.000 0.814 100 P CB -0.125 31.539 31.700 -0.059 0.000 0.787 101 A N -1.035 121.697 122.820 -0.146 0.000 1.969 101 A HA -0.162 4.159 4.320 0.001 0.000 0.218 101 A C 1.814 179.423 177.584 0.042 0.000 1.169 101 A CA 1.190 53.171 52.037 -0.093 0.000 0.635 101 A CB -1.635 17.278 19.000 -0.145 0.000 0.810 101 A HN 0.027 nan 8.150 nan 0.000 0.445 102 F N 0.306 120.236 119.950 -0.033 0.000 2.171 102 F HA -0.086 4.441 4.527 0.001 0.000 0.300 102 F C 2.175 177.953 175.800 -0.037 0.000 1.090 102 F CA 1.242 59.218 58.000 -0.041 0.000 1.293 102 F CB -0.705 38.289 39.000 -0.011 0.000 1.013 102 F HN 0.258 nan 8.300 nan 0.000 0.486 103 K N -0.036 120.458 120.400 0.157 0.000 2.097 103 K HA -0.140 4.180 4.320 0.001 0.000 0.205 103 K C 2.060 178.690 176.600 0.051 0.000 1.050 103 K CA 1.063 57.401 56.287 0.085 0.000 0.938 103 K CB -0.084 32.451 32.500 0.059 0.000 0.718 103 K HN 0.191 nan 8.250 nan 0.000 0.442 104 M N 0.537 120.161 119.600 0.040 0.000 2.175 104 M HA -0.125 4.355 4.480 0.001 0.000 0.264 104 M C 1.987 178.290 176.300 0.005 0.000 1.063 104 M CA 1.318 56.631 55.300 0.022 0.000 1.119 104 M CB -0.083 32.522 32.600 0.008 0.000 1.377 104 M HN 0.123 nan 8.290 nan 0.000 0.415 105 L N -0.398 120.829 121.223 0.007 0.000 2.217 105 L HA -0.094 4.246 4.340 0.001 0.000 0.211 105 L C 2.753 179.599 176.870 -0.042 0.000 1.107 105 L CA 0.728 55.548 54.840 -0.034 0.000 0.783 105 L CB -0.724 41.309 42.059 -0.044 0.000 0.919 105 L HN 0.286 nan 8.230 nan 0.000 0.442 106 A N 0.159 122.969 122.820 -0.016 0.000 1.969 106 A HA -0.213 4.107 4.320 0.001 0.000 0.218 106 A C 2.424 179.987 177.584 -0.035 0.000 1.169 106 A CA 1.450 53.470 52.037 -0.028 0.000 0.635 106 A CB -0.460 18.535 19.000 -0.008 0.000 0.810 106 A HN 0.355 nan 8.150 nan 0.000 0.445 107 R N -0.211 120.276 120.500 -0.021 0.000 2.075 107 R HA -0.072 4.268 4.340 0.001 0.000 0.232 107 R C 1.802 178.068 176.300 -0.057 0.000 1.126 107 R CA 1.668 57.753 56.100 -0.025 0.000 0.963 107 R CB -0.403 29.902 30.300 0.008 0.000 0.858 107 R HN 0.263 nan 8.270 nan 0.000 0.435 108 V N 0.671 120.552 119.914 -0.054 0.000 2.332 108 V HA -0.235 3.886 4.120 0.001 0.000 0.248 108 V C 2.246 178.276 176.094 -0.107 0.000 1.055 108 V CA 2.141 64.393 62.300 -0.081 0.000 1.038 108 V CB -0.414 31.362 31.823 -0.077 0.000 0.651 108 V HN 0.368 nan 8.190 nan 0.000 0.450 109 S N -0.565 115.083 115.700 -0.087 0.000 2.383 109 S HA -0.131 4.339 4.470 0.001 0.000 0.227 109 S C 2.131 176.668 174.600 -0.104 0.000 1.026 109 S CA 0.997 59.148 58.200 -0.081 0.000 0.981 109 S CB -0.262 62.900 63.200 -0.063 0.000 0.818 109 S HN 0.466 nan 8.310 nan 0.000 0.472 110 R N 0.998 121.428 120.500 -0.117 0.000 2.075 110 R HA 0.108 4.448 4.340 0.001 0.000 0.232 110 R C 2.138 178.277 176.300 -0.268 0.000 1.126 110 R CA 0.885 56.896 56.100 -0.150 0.000 0.963 110 R CB -0.954 29.273 30.300 -0.121 0.000 0.858 110 R HN 0.444 nan 8.270 nan 0.000 0.435 111 I N 0.583 120.960 120.570 -0.322 0.000 2.226 111 I HA -0.255 3.915 4.170 0.001 0.000 0.245 111 I C 2.405 178.255 176.117 -0.446 0.000 1.100 111 I CA 1.039 62.006 61.300 -0.554 0.000 1.374 111 I CB -0.222 37.557 38.000 -0.368 0.000 1.057 111 I HN 0.038 nan 8.210 nan 0.000 0.413 112 M N -0.013 119.434 119.600 -0.255 0.000 2.213 112 M HA -0.205 4.275 4.480 0.001 0.000 0.263 112 M C 1.738 177.983 176.300 -0.092 0.000 1.062 112 M CA 1.642 56.847 55.300 -0.159 0.000 1.105 112 M CB -1.147 31.391 32.600 -0.104 0.000 1.385 112 M HN 0.204 nan 8.290 nan 0.000 0.417 113 D N -0.142 120.186 120.400 -0.120 0.000 2.117 113 D HA -0.166 4.474 4.640 0.001 0.000 0.197 113 D C 2.099 178.341 176.300 -0.097 0.000 0.987 113 D CA 1.016 54.971 54.000 -0.075 0.000 0.829 113 D CB -0.159 40.589 40.800 -0.086 0.000 0.961 113 D HN 0.283 nan 8.370 nan 0.000 0.460 114 Q N 0.322 119.979 119.800 -0.239 0.000 2.030 114 Q HA -0.082 4.259 4.340 0.001 0.000 0.204 114 Q C 2.650 178.558 176.000 -0.154 0.000 0.986 114 Q CA 0.746 56.383 55.803 -0.277 0.000 0.843 114 Q CB -0.681 27.645 28.738 -0.687 0.000 0.904 114 Q HN 0.386 nan 8.270 nan 0.000 0.420 115 L N -0.156 120.978 121.223 -0.148 0.000 2.093 115 L HA -0.139 4.201 4.340 0.001 0.000 0.208 115 L C 2.389 179.411 176.870 0.253 0.000 1.085 115 L CA 0.662 55.527 54.840 0.042 0.000 0.755 115 L CB -0.405 41.690 42.059 0.060 0.000 0.904 115 L HN 0.045 nan 8.230 nan 0.000 0.435 116 V N -0.477 119.608 119.914 0.286 0.000 2.379 116 V HA -0.281 3.839 4.120 0.001 0.000 0.245 116 V C 2.346 178.617 176.094 0.293 0.000 1.044 116 V CA 1.734 64.271 62.300 0.395 0.000 1.036 116 V CB -0.431 31.571 31.823 0.299 0.000 0.664 116 V HN 0.490 nan 8.190 nan 0.000 0.453 117 Q N 0.164 120.048 119.800 0.140 0.000 2.291 117 Q HA -0.089 4.251 4.340 0.001 0.000 0.205 117 Q C 2.102 178.143 176.000 0.068 0.000 0.970 117 Q CA 1.300 57.163 55.803 0.100 0.000 0.876 117 Q CB -0.256 28.510 28.738 0.047 0.000 0.935 117 Q HN 0.629 nan 8.270 nan 0.000 0.455 118 A N -0.192 122.617 122.820 -0.018 0.000 2.070 118 A HA -0.170 4.151 4.320 0.001 0.000 0.220 118 A C 1.272 178.752 177.584 -0.174 0.000 1.159 118 A CA 1.001 52.956 52.037 -0.136 0.000 0.656 118 A CB -0.966 17.881 19.000 -0.254 0.000 0.800 118 A HN 0.681 nan 8.150 nan 0.000 0.453 119 W N 0.501 121.788 121.300 -0.022 0.000 2.525 119 W HA -0.071 4.590 4.660 0.001 0.000 0.259 119 W C 1.773 178.271 176.519 -0.034 0.000 1.253 119 W CA 0.595 57.904 57.345 -0.060 0.000 1.262 119 W CB -0.257 29.137 29.460 -0.109 0.000 1.122 119 W HN 0.321 nan 8.180 nan 0.000 0.607 120 N N 0.305 119.105 118.700 0.167 0.000 2.205 120 N HA -0.147 4.593 4.740 0.001 0.000 0.186 120 N C 1.643 177.198 175.510 0.074 0.000 1.015 120 N CA 1.664 54.778 53.050 0.106 0.000 0.862 120 N CB -0.840 37.694 38.487 0.079 0.000 0.986 120 N HN 0.095 nan 8.380 nan 0.000 0.429 121 V N 0.831 120.772 119.914 0.046 0.000 2.323 121 V HA -0.103 4.018 4.120 0.001 0.000 0.244 121 V C 2.238 178.360 176.094 0.048 0.000 1.041 121 V CA 0.883 63.201 62.300 0.030 0.000 1.025 121 V CB -0.512 31.309 31.823 -0.004 0.000 0.656 121 V HN 0.160 nan 8.190 nan 0.000 0.451 122 L N 0.972 122.227 121.223 0.054 0.000 2.291 122 L HA 0.138 4.478 4.340 0.001 0.000 0.214 122 L C 2.343 179.285 176.870 0.120 0.000 1.120 122 L CA 1.719 56.616 54.840 0.095 0.000 0.799 122 L CB -0.742 41.382 42.059 0.109 0.000 0.925 122 L HN 0.213 nan 8.230 nan 0.000 0.446 123 A N -1.195 121.695 122.820 0.117 0.000 2.125 123 A HA -0.175 4.146 4.320 0.001 0.000 0.219 123 A C 2.144 179.767 177.584 0.065 0.000 1.156 123 A CA 1.688 53.775 52.037 0.084 0.000 0.671 123 A CB -1.170 17.875 19.000 0.075 0.000 0.794 123 A HN 0.594 nan 8.150 nan 0.000 0.459 124 T N -2.978 111.618 114.554 0.070 0.000 3.160 124 T HA 0.238 4.588 4.350 0.001 0.000 0.257 124 T C 0.632 175.377 174.700 0.075 0.000 1.147 124 T CA 0.241 62.380 62.100 0.065 0.000 1.064 124 T CB -0.399 68.507 68.868 0.063 0.000 0.949 124 T HN 0.380 nan 8.240 nan 0.000 0.526 125 M N 3.797 123.450 119.600 0.087 0.000 2.144 125 M HA 0.324 4.804 4.480 0.001 0.000 0.356 125 M C -0.003 176.346 176.300 0.083 0.000 1.217 125 M CA -0.455 54.906 55.300 0.103 0.000 1.087 125 M CB 1.237 33.924 32.600 0.145 0.000 1.609 125 M HN 0.338 nan 8.290 nan 0.000 0.467 126 T N 2.083 116.687 114.554 0.084 0.000 2.934 126 T HA 0.503 4.854 4.350 0.001 0.000 0.283 126 T C -2.294 172.455 174.700 0.082 0.000 1.005 126 T CA -1.703 60.436 62.100 0.065 0.000 1.041 126 T CB 1.089 69.990 68.868 0.056 0.000 1.042 126 T HN 0.442 nan 8.240 nan 0.000 0.505 127 P HA 0.003 nan 4.420 nan 0.000 0.215 127 P C -1.535 175.827 177.300 0.103 0.000 1.153 127 P CA 1.167 64.317 63.100 0.083 0.000 0.853 127 P CB -1.214 30.514 31.700 0.048 0.000 0.788 128 P HA -0.180 nan 4.420 nan 0.000 0.216 128 P C 1.414 178.750 177.300 0.061 0.000 1.153 128 P CA 1.562 64.696 63.100 0.057 0.000 0.858 128 P CB -0.416 31.309 31.700 0.043 0.000 0.789 129 E N -1.851 118.396 120.200 0.078 0.000 2.047 129 E HA -0.214 4.136 4.350 0.001 0.000 0.191 129 E C 2.060 178.702 176.600 0.070 0.000 0.987 129 E CA 0.931 57.377 56.400 0.076 0.000 0.799 129 E CB -0.722 29.036 29.700 0.096 0.000 0.752 129 E HN 0.318 nan 8.360 nan 0.000 0.449 130 Y N 1.318 121.607 120.300 -0.017 0.000 2.181 130 Y HA -0.258 4.292 4.550 0.001 0.000 0.288 130 Y C 2.770 178.633 175.900 -0.062 0.000 1.146 130 Y CA 1.640 59.701 58.100 -0.064 0.000 1.164 130 Y CB -0.100 38.330 38.460 -0.050 0.000 0.982 130 Y HN -0.047 nan 8.280 nan 0.000 0.515 131 S N -0.083 115.638 115.700 0.034 0.000 2.370 131 S HA -0.266 4.204 4.470 0.001 0.000 0.226 131 S C 2.198 176.742 174.600 -0.093 0.000 1.033 131 S CA 1.280 59.464 58.200 -0.026 0.000 1.011 131 S CB -0.763 62.458 63.200 0.036 0.000 0.852 131 S HN 0.622 nan 8.310 nan 0.000 0.457 132 A N 1.577 124.362 122.820 -0.058 0.000 2.019 132 A HA -0.029 4.291 4.320 0.001 0.000 0.219 132 A C 2.162 179.725 177.584 -0.034 0.000 1.164 132 A CA 1.731 53.752 52.037 -0.027 0.000 0.644 132 A CB -0.584 18.415 19.000 -0.002 0.000 0.805 132 A HN 0.844 nan 8.150 nan 0.000 0.449 133 M N -2.885 116.611 119.600 -0.174 0.000 2.367 133 M HA 0.286 4.766 4.480 0.001 0.000 0.256 133 M C 1.797 177.943 176.300 -0.258 0.000 1.091 133 M CA 0.463 55.655 55.300 -0.179 0.000 1.049 133 M CB 0.036 32.465 32.600 -0.285 0.000 1.406 133 M HN 0.229 nan 8.290 nan 0.000 0.498 134 R N 1.664 121.882 120.500 -0.470 0.000 2.091 134 R HA -0.051 4.290 4.340 0.001 0.000 0.238 134 R C -0.863 175.322 176.300 -0.191 0.000 1.136 134 R CA 1.822 57.642 56.100 -0.467 0.000 0.959 134 R CB -1.414 28.611 30.300 -0.459 0.000 0.856 134 R HN 0.303 nan 8.270 nan 0.000 0.437 135 P HA -0.148 nan 4.420 nan 0.000 0.218 135 P C 0.145 177.315 177.300 -0.217 0.000 1.146 135 P CA 1.340 64.326 63.100 -0.191 0.000 0.813 135 P CB -0.073 31.463 31.700 -0.273 0.000 0.778 136 Y N -1.915 118.312 120.300 -0.122 0.000 2.466 136 Y HA 0.155 4.705 4.550 0.001 0.000 0.272 136 Y C 1.955 177.807 175.900 -0.079 0.000 1.169 136 Y CA 0.126 58.173 58.100 -0.088 0.000 1.285 136 Y CB -0.486 37.924 38.460 -0.083 0.000 1.078 136 Y HN -0.097 nan 8.280 nan 0.000 0.523 137 L N -1.249 119.990 121.223 0.026 0.000 2.249 137 L HA 0.271 4.611 4.340 0.001 0.000 0.207 137 L C 1.454 178.345 176.870 0.035 0.000 1.090 137 L CA 0.616 55.468 54.840 0.019 0.000 0.802 137 L CB -0.731 41.307 42.059 -0.035 0.000 0.947 137 L HN 0.380 nan 8.230 nan 0.000 0.453 138 G N 0.318 109.126 108.800 0.014 0.000 2.698 138 G HA2 -0.292 3.669 3.960 0.001 0.000 0.233 138 G HA3 -0.292 3.669 3.960 0.001 0.000 0.233 138 G C 0.509 175.425 174.900 0.027 0.000 1.352 138 G CA -0.113 44.996 45.100 0.015 0.000 0.879 138 G HN 0.329 nan 8.290 nan 0.000 0.567 139 A N -0.194 122.639 122.820 0.022 0.000 2.261 139 A HA 0.532 4.853 4.320 0.001 0.000 0.208 139 A C 1.551 179.160 177.584 0.041 0.000 1.223 139 A CA 1.502 53.555 52.037 0.027 0.000 0.833 139 A CB -0.759 18.250 19.000 0.014 0.000 0.830 139 A HN 1.949 nan 8.150 nan 0.000 0.483 140 S N -0.033 115.698 115.700 0.052 0.000 2.559 140 S HA 0.311 4.782 4.470 0.001 0.000 0.282 140 S C 0.275 174.911 174.600 0.061 0.000 1.336 140 S CA 0.273 58.511 58.200 0.064 0.000 1.037 140 S CB 0.774 64.019 63.200 0.075 0.000 0.853 140 S HN 0.489 nan 8.310 nan 0.000 0.523 141 S N -0.251 115.484 115.700 0.058 0.000 2.533 141 S HA 0.564 5.034 4.470 0.001 0.000 0.271 141 S C 1.023 175.634 174.600 0.019 0.000 1.143 141 S CA -0.242 57.957 58.200 -0.002 0.000 0.891 141 S CB 1.128 64.317 63.200 -0.019 0.000 1.105 141 S HN 0.862 nan 8.310 nan 0.000 0.468 142 G N 2.151 110.929 108.800 -0.038 0.000 2.501 142 G HA2 -0.099 3.862 3.960 0.001 0.000 0.220 142 G HA3 -0.099 3.862 3.960 0.001 0.000 0.220 142 G C 0.899 175.847 174.900 0.079 0.000 1.114 142 G CA 0.577 45.683 45.100 0.010 0.000 0.757 142 G HN 0.648 nan 8.290 nan 0.000 0.559 143 F N 1.082 121.066 119.950 0.056 0.000 2.236 143 F HA -0.113 4.414 4.527 0.001 0.000 0.302 143 F C 2.818 178.647 175.800 0.049 0.000 1.073 143 F CA 1.031 59.059 58.000 0.046 0.000 1.336 143 F CB -0.425 38.559 39.000 -0.028 0.000 1.040 143 F HN 0.303 nan 8.300 nan 0.000 0.507 144 Q N -0.986 118.964 119.800 0.250 0.000 2.451 144 Q HA 0.006 4.346 4.340 0.001 0.000 0.206 144 Q C 0.943 177.169 176.000 0.376 0.000 0.947 144 Q CA 0.203 56.135 55.803 0.214 0.000 0.937 144 Q CB -0.041 28.822 28.738 0.209 0.000 1.025 144 Q HN 0.143 nan 8.270 nan 0.000 0.511 145 S N 0.713 116.587 115.700 0.290 0.000 2.457 145 S HA -0.025 4.445 4.470 0.001 0.000 0.294 145 S C 0.827 175.593 174.600 0.276 0.000 1.201 145 S CA -0.430 57.891 58.200 0.202 0.000 1.112 145 S CB 0.043 63.312 63.200 0.116 0.000 1.018 145 S HN 0.426 nan 8.310 nan 0.000 0.511 146 Y N 3.474 123.839 120.300 0.110 0.000 2.314 146 Y HA 0.024 4.574 4.550 0.001 0.000 0.293 146 Y C 2.083 177.886 175.900 -0.161 0.000 1.129 146 Y CA 0.863 58.837 58.100 -0.211 0.000 1.201 146 Y CB -0.571 37.605 38.460 -0.474 0.000 0.999 146 Y HN 0.605 nan 8.280 nan 0.000 0.541 147 Q N -0.105 119.310 119.800 -0.642 0.000 2.050 147 Q HA -0.229 4.111 4.340 0.001 0.000 0.202 147 Q C 2.070 177.951 176.000 -0.197 0.000 0.980 147 Q CA 2.117 57.667 55.803 -0.422 0.000 0.840 147 Q CB -0.516 27.935 28.738 -0.478 0.000 0.898 147 Q HN 0.715 nan 8.270 nan 0.000 0.424 148 Y N 1.088 121.253 120.300 -0.225 0.000 2.181 148 Y HA -0.244 4.306 4.550 0.001 0.000 0.288 148 Y C 2.438 178.256 175.900 -0.136 0.000 1.146 148 Y CA 1.559 59.562 58.100 -0.162 0.000 1.164 148 Y CB 0.032 38.441 38.460 -0.085 0.000 0.982 148 Y HN -0.077 nan 8.280 nan 0.000 0.515 149 R N 1.235 121.695 120.500 -0.067 0.000 2.091 149 R HA -0.171 4.169 4.340 0.001 0.000 0.238 149 R C 2.017 177.921 176.300 -0.660 0.000 1.136 149 R CA 2.217 58.087 56.100 -0.383 0.000 0.959 149 R CB -0.571 29.552 30.300 -0.295 0.000 0.856 149 R HN 0.582 nan 8.270 nan 0.000 0.437 150 E N -0.386 119.592 120.200 -0.369 0.000 2.085 150 E HA -0.206 4.144 4.350 0.001 0.000 0.194 150 E C 2.099 178.629 176.600 -0.118 0.000 0.994 150 E CA 1.569 57.860 56.400 -0.181 0.000 0.801 150 E CB -0.263 29.392 29.700 -0.075 0.000 0.743 150 E HN 0.377 nan 8.360 nan 0.000 0.453 151 I N 1.399 121.839 120.570 -0.217 0.000 2.202 151 I HA -0.231 3.939 4.170 0.001 0.000 0.242 151 I C 2.464 178.514 176.117 -0.112 0.000 1.091 151 I CA 0.918 62.095 61.300 -0.205 0.000 1.368 151 I CB -0.254 37.522 38.000 -0.374 0.000 1.058 151 I HN 0.030 nan 8.210 nan 0.000 0.410 152 E N 0.706 120.786 120.200 -0.200 0.000 2.114 152 E HA -0.230 4.120 4.350 0.001 0.000 0.199 152 E C 2.204 178.957 176.600 0.255 0.000 1.008 152 E CA 1.585 57.997 56.400 0.020 0.000 0.810 152 E CB -0.319 29.338 29.700 -0.072 0.000 0.739 152 E HN 0.391 nan 8.360 nan 0.000 0.456 153 F N 0.900 120.864 119.950 0.024 0.000 2.113 153 F HA -0.104 4.423 4.527 0.001 0.000 0.297 153 F C 2.455 178.301 175.800 0.076 0.000 1.103 153 F CA 0.417 58.451 58.000 0.056 0.000 1.248 153 F CB -0.954 38.078 39.000 0.052 0.000 0.999 153 F HN -0.016 nan 8.300 nan 0.000 0.475 154 I N -0.012 120.709 120.570 0.252 0.000 2.335 154 I HA -0.252 3.918 4.170 0.001 0.000 0.251 154 I C 1.905 178.163 176.117 0.235 0.000 1.129 154 I CA 1.359 62.768 61.300 0.181 0.000 1.402 154 I CB -1.273 36.792 38.000 0.108 0.000 1.069 154 I HN 0.154 nan 8.210 nan 0.000 0.424 155 L N 0.435 121.813 121.223 0.260 0.000 2.611 155 L HA 0.265 4.605 4.340 0.001 0.000 0.229 155 L C 1.477 178.539 176.870 0.320 0.000 1.137 155 L CA 0.498 55.558 54.840 0.366 0.000 0.901 155 L CB -0.143 42.129 42.059 0.354 0.000 1.098 155 L HN 0.473 nan 8.230 nan 0.000 0.456 156 G N 0.397 109.356 108.800 0.266 0.000 2.176 156 G HA2 -0.290 3.670 3.960 0.001 0.000 0.232 156 G HA3 -0.290 3.670 3.960 0.001 0.000 0.232 156 G C 0.332 175.325 174.900 0.155 0.000 0.986 156 G CA -0.032 45.204 45.100 0.226 0.000 0.643 156 G HN 0.354 nan 8.290 nan 0.000 0.522 157 N N 0.823 119.625 118.700 0.170 0.000 3.303 157 N HA 0.323 5.063 4.740 0.001 0.000 0.304 157 N C 0.335 175.995 175.510 0.249 0.000 1.302 157 N CA -0.041 53.101 53.050 0.153 0.000 1.213 157 N CB -0.117 38.440 38.487 0.116 0.000 1.481 157 N HN 0.309 nan 8.380 nan 0.000 0.546 158 K N 1.036 121.479 120.400 0.072 0.000 2.368 158 K HA 0.216 4.536 4.320 0.001 0.000 0.282 158 K C -0.489 176.076 176.600 -0.059 0.000 1.035 158 K CA -0.088 56.079 56.287 -0.201 0.000 0.973 158 K CB 0.281 32.624 32.500 -0.262 0.000 0.957 158 K HN 0.248 nan 8.250 nan 0.000 0.474 159 N N 1.687 120.366 118.700 -0.034 0.000 2.572 159 N HA 0.268 5.008 4.740 0.001 0.000 0.287 159 N C -0.455 175.122 175.510 0.111 0.000 1.136 159 N CA -0.270 52.835 53.050 0.093 0.000 0.900 159 N CB 1.515 40.130 38.487 0.214 0.000 1.484 159 N HN 0.414 nan 8.380 nan 0.000 0.526 160 A N 2.783 125.617 122.820 0.023 0.000 2.014 160 A HA 0.141 4.461 4.320 0.001 0.000 0.218 160 A C 1.934 179.580 177.584 0.105 0.000 1.163 160 A CA 1.550 53.613 52.037 0.042 0.000 0.652 160 A CB -0.475 18.519 19.000 -0.009 0.000 0.808 160 A HN 0.728 nan 8.150 nan 0.000 0.449 161 A N -0.768 122.104 122.820 0.087 0.000 2.076 161 A HA -0.114 4.206 4.320 0.001 0.000 0.220 161 A C 1.826 179.457 177.584 0.079 0.000 1.160 161 A CA 1.709 53.785 52.037 0.065 0.000 0.653 161 A CB -0.428 18.593 19.000 0.035 0.000 0.801 161 A HN 0.402 nan 8.150 nan 0.000 0.455 162 M N -0.225 119.480 119.600 0.175 0.000 2.618 162 M HA 0.180 4.661 4.480 0.001 0.000 0.240 162 M C 1.335 177.800 176.300 0.275 0.000 1.123 162 M CA 0.411 55.828 55.300 0.196 0.000 1.060 162 M CB -0.931 31.847 32.600 0.297 0.000 1.535 162 M HN 0.386 nan 8.290 nan 0.000 0.507 163 L N 0.137 121.523 121.223 0.271 0.000 2.270 163 L HA -0.087 4.253 4.340 0.001 0.000 0.210 163 L C 2.505 179.507 176.870 0.219 0.000 1.104 163 L CA 0.536 55.559 54.840 0.306 0.000 0.804 163 L CB -0.604 41.600 42.059 0.242 0.000 0.937 163 L HN 0.389 nan 8.230 nan 0.000 0.450 164 R N 0.539 121.104 120.500 0.109 0.000 2.115 164 R HA -0.097 4.243 4.340 0.001 0.000 0.230 164 R C -0.723 175.592 176.300 0.025 0.000 1.111 164 R CA 0.748 56.884 56.100 0.060 0.000 0.976 164 R CB -2.332 27.984 30.300 0.027 0.000 0.870 164 R HN 0.327 nan 8.270 nan 0.000 0.445 165 P HA -0.105 nan 4.420 nan 0.000 0.223 165 P C 0.312 177.476 177.300 -0.227 0.000 1.144 165 P CA 1.182 64.174 63.100 -0.179 0.000 0.783 165 P CB -0.178 31.315 31.700 -0.344 0.000 0.771 166 H N -2.588 116.559 119.070 0.128 0.000 2.592 166 H HA 0.429 4.985 4.556 0.001 0.000 0.279 166 H C 1.587 176.857 175.328 -0.096 0.000 1.089 166 H CA 0.217 56.266 56.048 0.002 0.000 1.150 166 H CB 0.209 30.010 29.762 0.065 0.000 1.575 166 H HN 0.059 nan 8.280 nan 0.000 0.547 167 A N 1.591 124.466 122.820 0.093 0.000 1.933 167 A HA -0.232 4.088 4.320 0.001 0.000 0.218 167 A C 2.057 179.662 177.584 0.035 0.000 1.175 167 A CA 1.835 53.916 52.037 0.075 0.000 0.628 167 A CB -0.923 18.138 19.000 0.103 0.000 0.814 167 A HN 0.665 nan 8.150 nan 0.000 0.444 168 H N -2.401 116.692 119.070 0.038 0.000 2.546 168 H HA 0.184 4.740 4.556 0.001 0.000 0.277 168 H C 0.407 175.721 175.328 -0.023 0.000 1.004 168 H CA 0.746 56.801 56.048 0.012 0.000 1.231 168 H CB 0.047 29.820 29.762 0.019 0.000 1.382 168 H HN 0.130 nan 8.280 nan 0.000 0.580 169 R N 1.125 121.345 120.500 -0.467 0.000 2.443 169 R HA 0.176 4.517 4.340 0.001 0.000 0.287 169 R C -2.313 173.789 176.300 -0.330 0.000 1.425 169 R CA -2.075 53.753 56.100 -0.454 0.000 1.300 169 R CB 1.072 30.912 30.300 -0.768 0.000 1.129 169 R HN 0.281 nan 8.270 nan 0.000 0.577 170 P HA -0.207 nan 4.420 nan 0.000 0.217 170 P C 1.129 178.351 177.300 -0.129 0.000 1.148 170 P CA 1.154 64.184 63.100 -0.116 0.000 0.834 170 P CB 0.554 32.206 31.700 -0.079 0.000 0.783 171 E N -1.135 118.938 120.200 -0.212 0.000 2.077 171 E HA -0.207 4.143 4.350 0.001 0.000 0.193 171 E C 1.865 178.400 176.600 -0.108 0.000 0.989 171 E CA 1.538 57.839 56.400 -0.164 0.000 0.800 171 E CB -0.678 28.900 29.700 -0.203 0.000 0.746 171 E HN 0.476 nan 8.360 nan 0.000 0.452 172 H N -1.121 117.769 119.070 -0.300 0.000 2.333 172 H HA -0.058 4.498 4.556 0.001 0.000 0.302 172 H C 2.058 177.250 175.328 -0.227 0.000 1.075 172 H CA 0.703 56.490 56.048 -0.435 0.000 1.348 172 H CB 0.020 29.456 29.762 -0.543 0.000 1.393 172 H HN 0.113 nan 8.280 nan 0.000 0.509 173 L N 1.413 122.639 121.223 0.004 0.000 2.012 173 L HA -0.194 4.147 4.340 0.001 0.000 0.210 173 L C 2.432 179.333 176.870 0.051 0.000 1.073 173 L CA 1.689 56.560 54.840 0.052 0.000 0.748 173 L CB -0.455 41.638 42.059 0.056 0.000 0.891 173 L HN 0.265 nan 8.230 nan 0.000 0.431 174 E N -0.297 119.917 120.200 0.023 0.000 2.038 174 E HA -0.261 4.089 4.350 0.001 0.000 0.195 174 E C 2.287 178.922 176.600 0.059 0.000 1.000 174 E CA 2.038 58.461 56.400 0.038 0.000 0.803 174 E CB -0.334 29.373 29.700 0.012 0.000 0.750 174 E HN 0.580 nan 8.360 nan 0.000 0.448 175 L N 0.278 121.526 121.223 0.042 0.000 2.042 175 L HA -0.211 4.129 4.340 0.001 0.000 0.210 175 L C 2.637 179.567 176.870 0.100 0.000 1.076 175 L CA 0.912 55.791 54.840 0.066 0.000 0.749 175 L CB -0.249 41.849 42.059 0.065 0.000 0.893 175 L HN 0.063 nan 8.230 nan 0.000 0.432 176 V N -0.677 119.283 119.914 0.077 0.000 2.548 176 V HA -0.245 3.875 4.120 0.001 0.000 0.249 176 V C 2.356 178.628 176.094 0.297 0.000 1.055 176 V CA 1.696 64.076 62.300 0.134 0.000 1.065 176 V CB -0.276 31.538 31.823 -0.016 0.000 0.681 176 V HN 0.471 nan 8.190 nan 0.000 0.462 177 E N 0.142 120.476 120.200 0.224 0.000 2.072 177 E HA -0.168 4.182 4.350 0.001 0.000 0.190 177 E C 2.238 179.013 176.600 0.291 0.000 0.982 177 E CA 1.603 58.157 56.400 0.257 0.000 0.803 177 E CB -0.031 29.794 29.700 0.209 0.000 0.755 177 E HN 0.667 nan 8.360 nan 0.000 0.453 178 T N 0.975 115.654 114.554 0.208 0.000 2.684 178 T HA -0.208 4.142 4.350 0.001 0.000 0.267 178 T C 1.995 176.818 174.700 0.204 0.000 1.036 178 T CA 1.436 63.646 62.100 0.183 0.000 1.148 178 T CB -0.492 68.444 68.868 0.113 0.000 0.863 178 T HN 0.296 nan 8.240 nan 0.000 0.436 179 A N 1.341 124.291 122.820 0.217 0.000 1.917 179 A HA -0.071 4.249 4.320 0.001 0.000 0.219 179 A C 2.296 180.009 177.584 0.215 0.000 1.182 179 A CA 1.612 53.801 52.037 0.253 0.000 0.633 179 A CB -0.941 18.265 19.000 0.344 0.000 0.819 179 A HN 0.414 nan 8.150 nan 0.000 0.448 180 L N -1.189 120.129 121.223 0.158 0.000 2.083 180 L HA -0.148 4.192 4.340 0.001 0.000 0.209 180 L C 2.109 178.873 176.870 -0.178 0.000 1.083 180 L CA 2.328 57.011 54.840 -0.262 0.000 0.752 180 L CB -0.541 41.327 42.059 -0.318 0.000 0.899 180 L HN 0.548 nan 8.230 nan 0.000 0.433 181 H N -1.914 117.184 119.070 0.047 0.000 2.544 181 H HA 0.153 4.710 4.556 0.001 0.000 0.269 181 H C 0.153 175.567 175.328 0.143 0.000 0.970 181 H CA 0.560 56.672 56.048 0.106 0.000 1.219 181 H CB -0.030 29.789 29.762 0.095 0.000 1.421 181 H HN 0.237 nan 8.280 nan 0.000 0.555 182 T N 3.739 118.390 114.554 0.162 0.000 2.817 182 T HA 0.144 4.494 4.350 0.001 0.000 0.293 182 T C -2.466 172.175 174.700 -0.098 0.000 0.964 182 T CA -1.659 60.462 62.100 0.035 0.000 1.085 182 T CB 1.376 70.266 68.868 0.037 0.000 0.921 182 T HN 0.058 nan 8.240 nan 0.000 0.502 183 P HA 0.059 nan 4.420 nan 0.000 0.264 183 P C 0.267 177.395 177.300 -0.286 0.000 1.193 183 P CA -0.180 62.479 63.100 -0.734 0.000 0.763 183 P CB 0.384 31.226 31.700 -1.430 0.000 0.810 184 S N 3.044 118.681 115.700 -0.104 0.000 2.608 184 S HA 0.107 4.578 4.470 0.001 0.000 0.261 184 S C 1.496 176.157 174.600 0.102 0.000 1.314 184 S CA -0.476 57.766 58.200 0.071 0.000 0.992 184 S CB 0.282 63.601 63.200 0.198 0.000 0.935 184 S HN 0.491 nan 8.310 nan 0.000 0.564 185 M N 0.657 120.390 119.600 0.222 0.000 2.213 185 M HA -0.063 4.418 4.480 0.001 0.000 0.263 185 M C 1.657 178.219 176.300 0.436 0.000 1.062 185 M CA 1.541 57.015 55.300 0.290 0.000 1.105 185 M CB -0.346 32.448 32.600 0.324 0.000 1.385 185 M HN 0.922 nan 8.290 nan 0.000 0.417 186 Y N 0.438 120.882 120.300 0.241 0.000 2.220 186 Y HA -0.256 4.294 4.550 0.001 0.000 0.291 186 Y C 1.783 177.681 175.900 -0.004 0.000 1.129 186 Y CA 1.220 59.294 58.100 -0.043 0.000 1.161 186 Y CB 0.068 38.558 38.460 0.050 0.000 0.997 186 Y HN 0.271 nan 8.280 nan 0.000 0.522 187 D N 0.337 120.757 120.400 0.033 0.000 2.133 187 D HA -0.194 4.447 4.640 0.001 0.000 0.195 187 D C 1.829 178.019 176.300 -0.184 0.000 0.997 187 D CA 1.459 55.386 54.000 -0.121 0.000 0.840 187 D CB -0.179 40.457 40.800 -0.273 0.000 0.947 187 D HN 0.465 nan 8.370 nan 0.000 0.452 188 E N 0.205 120.333 120.200 -0.121 0.000 2.285 188 E HA 0.002 4.353 4.350 0.001 0.000 0.194 188 E C 1.981 178.555 176.600 -0.044 0.000 0.997 188 E CA 0.429 56.774 56.400 -0.091 0.000 0.845 188 E CB -0.021 29.651 29.700 -0.047 0.000 0.782 188 E HN 0.226 nan 8.360 nan 0.000 0.491 189 A N 1.332 124.142 122.820 -0.016 0.000 1.872 189 A HA -0.077 4.243 4.320 0.001 0.000 0.214 189 A C 2.286 179.744 177.584 -0.210 0.000 1.187 189 A CA 0.675 52.711 52.037 -0.003 0.000 0.614 189 A CB -0.514 18.560 19.000 0.123 0.000 0.826 189 A HN 0.124 nan 8.150 nan 0.000 0.442 190 I N -0.700 119.665 120.570 -0.340 0.000 2.127 190 I HA -0.326 3.844 4.170 0.001 0.000 0.241 190 I C 2.764 178.747 176.117 -0.223 0.000 1.075 190 I CA 1.792 62.869 61.300 -0.372 0.000 1.334 190 I CB -0.511 37.274 38.000 -0.358 0.000 1.040 190 I HN 0.285 nan 8.210 nan 0.000 0.405 191 R N 0.409 120.827 120.500 -0.137 0.000 2.103 191 R HA -0.220 4.120 4.340 0.001 0.000 0.242 191 R C 2.323 178.585 176.300 -0.063 0.000 1.142 191 R CA 1.555 57.613 56.100 -0.070 0.000 0.960 191 R CB -0.521 29.748 30.300 -0.053 0.000 0.858 191 R HN 0.292 nan 8.270 nan 0.000 0.439 192 L N 0.247 121.425 121.223 -0.074 0.000 2.093 192 L HA -0.102 4.239 4.340 0.001 0.000 0.208 192 L C 2.102 178.941 176.870 -0.052 0.000 1.085 192 L CA 1.566 56.380 54.840 -0.043 0.000 0.755 192 L CB -0.101 41.945 42.059 -0.022 0.000 0.904 192 L HN 0.189 nan 8.230 nan 0.000 0.435 193 M N -1.115 118.389 119.600 -0.159 0.000 2.213 193 M HA -0.183 4.298 4.480 0.001 0.000 0.263 193 M C 2.251 178.570 176.300 0.031 0.000 1.062 193 M CA 1.548 56.722 55.300 -0.210 0.000 1.105 193 M CB -0.445 31.763 32.600 -0.653 0.000 1.385 193 M HN 0.498 nan 8.290 nan 0.000 0.417 194 A N 0.442 123.249 122.820 -0.022 0.000 1.873 194 A HA -0.125 4.195 4.320 0.001 0.000 0.215 194 A C 2.046 179.658 177.584 0.047 0.000 1.186 194 A CA 1.290 53.345 52.037 0.030 0.000 0.616 194 A CB -0.576 18.421 19.000 -0.005 0.000 0.823 194 A HN 0.419 nan 8.150 nan 0.000 0.442 195 R N -0.719 119.798 120.500 0.029 0.000 2.341 195 R HA 0.011 4.351 4.340 0.001 0.000 0.213 195 R C 1.429 177.760 176.300 0.051 0.000 1.082 195 R CA 0.704 56.822 56.100 0.030 0.000 1.017 195 R CB -0.134 30.177 30.300 0.018 0.000 0.860 195 R HN 0.414 nan 8.270 nan 0.000 0.473 196 R N -0.706 119.855 120.500 0.102 0.000 2.362 196 R HA 0.095 4.435 4.340 0.001 0.000 0.227 196 R C 0.615 176.958 176.300 0.072 0.000 0.905 196 R CA 0.557 56.735 56.100 0.130 0.000 1.067 196 R CB 1.145 31.576 30.300 0.217 0.000 1.078 196 R HN 0.348 nan 8.270 nan 0.000 0.516 197 G N 0.495 109.319 108.800 0.041 0.000 2.159 197 G HA2 -0.216 3.745 3.960 0.001 0.000 0.170 197 G HA3 -0.216 3.745 3.960 0.001 0.000 0.170 197 G C -0.149 174.646 174.900 -0.176 0.000 1.007 197 G CA -0.704 44.346 45.100 -0.084 0.000 0.672 197 G HN 0.116 nan 8.290 nan 0.000 0.507 198 F N 1.377 121.283 119.950 -0.073 0.000 2.384 198 F HA 0.504 5.031 4.527 0.001 0.000 0.338 198 F C 0.959 176.705 175.800 -0.090 0.000 1.103 198 F CA -0.460 57.480 58.000 -0.101 0.000 1.157 198 F CB 1.082 39.980 39.000 -0.170 0.000 1.167 198 F HN -0.080 nan 8.300 nan 0.000 0.529 199 Q N 4.455 124.301 119.800 0.077 0.000 2.431 199 Q HA 0.235 4.575 4.340 0.001 0.000 0.234 199 Q C -0.436 175.575 176.000 0.018 0.000 1.203 199 Q CA 0.111 55.930 55.803 0.026 0.000 0.902 199 Q CB -0.040 28.701 28.738 0.006 0.000 1.455 199 Q HN 0.332 nan 8.270 nan 0.000 0.515 200 I N 1.565 122.136 120.570 0.001 0.000 2.359 200 I HA 0.178 4.349 4.170 0.001 0.000 0.294 200 I C 0.260 176.359 176.117 -0.031 0.000 0.987 200 I CA -1.039 60.239 61.300 -0.037 0.000 1.225 200 I CB 1.288 39.246 38.000 -0.071 0.000 1.366 200 I HN 0.258 nan 8.210 nan 0.000 0.466 201 D N 8.578 128.955 120.400 -0.040 0.000 2.648 201 D HA -0.036 4.604 4.640 0.001 0.000 0.229 201 D C -1.460 174.824 176.300 -0.027 0.000 1.119 201 D CA -0.384 53.596 54.000 -0.033 0.000 0.850 201 D CB 0.548 41.322 40.800 -0.043 0.000 1.169 201 D HN 0.319 nan 8.370 nan 0.000 0.489 202 P HA -0.135 nan 4.420 nan 0.000 0.222 202 P C 0.783 178.064 177.300 -0.033 0.000 1.147 202 P CA 0.862 63.952 63.100 -0.018 0.000 0.790 202 P CB 0.025 31.715 31.700 -0.018 0.000 0.780 203 E N -1.150 119.024 120.200 -0.042 0.000 2.516 203 E HA -0.019 4.332 4.350 0.001 0.000 0.199 203 E C 1.112 177.672 176.600 -0.067 0.000 1.069 203 E CA 0.482 56.844 56.400 -0.063 0.000 0.876 203 E CB -0.380 29.288 29.700 -0.053 0.000 0.843 203 E HN 0.072 nan 8.360 nan 0.000 0.530 204 V N -0.060 119.834 119.914 -0.033 0.000 3.480 204 V HA -0.027 4.093 4.120 0.001 0.000 0.263 204 V C 1.682 177.837 176.094 0.100 0.000 1.442 204 V CA 0.295 62.600 62.300 0.010 0.000 1.053 204 V CB 1.280 33.092 31.823 -0.018 0.000 0.846 204 V HN 0.250 nan 8.190 nan 0.000 0.440 205 V N -0.509 119.451 119.914 0.076 0.000 2.719 205 V HA 0.116 4.236 4.120 0.001 0.000 0.252 205 V C 0.592 176.866 176.094 0.300 0.000 1.065 205 V CA 1.044 63.437 62.300 0.155 0.000 1.086 205 V CB -0.319 31.547 31.823 0.072 0.000 0.700 205 V HN 0.452 nan 8.190 nan 0.000 0.467 206 E N 0.806 121.055 120.200 0.081 0.000 2.290 206 E HA 0.662 5.012 4.350 0.001 0.000 0.274 206 E C -0.527 175.768 176.600 -0.509 0.000 0.889 206 E CA -0.426 55.906 56.400 -0.112 0.000 0.760 206 E CB 3.232 32.925 29.700 -0.011 0.000 1.206 206 E HN 0.558 nan 8.360 nan 0.000 0.419 207 R N 0.440 120.237 120.500 -1.172 0.000 3.304 207 R HA 0.207 4.548 4.340 0.001 0.000 0.262 207 R C -1.373 174.300 176.300 -1.044 0.000 0.972 207 R CA -0.698 54.881 56.100 -0.868 0.000 0.829 207 R CB 0.118 30.079 30.300 -0.566 0.000 1.583 207 R HN 0.234 nan 8.270 nan 0.000 0.422 208 D N 0.713 120.775 120.400 -0.563 0.000 2.498 208 D HA 0.136 4.776 4.640 0.001 0.000 0.229 208 D C 0.352 176.508 176.300 -0.241 0.000 1.188 208 D CA -0.316 53.469 54.000 -0.358 0.000 1.028 208 D CB -0.505 40.182 40.800 -0.187 0.000 1.087 208 D HN 0.420 nan 8.370 nan 0.000 0.510 209 W N 1.143 122.426 121.300 -0.029 0.000 2.361 209 W HA -0.234 4.427 4.660 0.000 0.000 0.270 209 W C 2.350 178.798 176.519 -0.118 0.000 1.210 209 W CA 0.976 58.294 57.345 -0.044 0.000 1.174 209 W CB -0.417 29.036 29.460 -0.012 0.000 1.131 209 W HN 0.377 nan 8.180 nan 0.000 0.575 210 T N -2.336 112.206 114.554 -0.019 0.000 3.148 210 T HA -0.007 4.343 4.350 0.001 0.000 0.253 210 T C 0.851 175.470 174.700 -0.136 0.000 1.134 210 T CA 0.233 62.223 62.100 -0.184 0.000 1.051 210 T CB -0.064 68.602 68.868 -0.336 0.000 0.959 210 T HN -0.179 nan 8.240 nan 0.000 0.525 211 Q N 2.340 122.103 119.800 -0.061 0.000 2.299 211 Q HA 0.430 4.771 4.340 0.001 0.000 0.246 211 Q C -2.438 173.561 176.000 -0.002 0.000 0.935 211 Q CA -2.676 53.105 55.803 -0.036 0.000 0.887 211 Q CB 1.080 29.801 28.738 -0.028 0.000 1.223 211 Q HN 0.236 nan 8.270 nan 0.000 0.439 212 P HA -0.050 nan 4.420 nan 0.000 0.269 212 P C -0.456 176.887 177.300 0.070 0.000 1.205 212 P CA 0.347 63.468 63.100 0.034 0.000 0.780 212 P CB 0.355 32.073 31.700 0.030 0.000 0.858 213 T N 2.852 117.466 114.554 0.100 0.000 2.901 213 T HA 0.205 4.556 4.350 0.001 0.000 0.301 213 T C 0.025 174.798 174.700 0.122 0.000 1.012 213 T CA 0.116 62.305 62.100 0.148 0.000 1.135 213 T CB -0.021 68.967 68.868 0.201 0.000 0.936 213 T HN 0.340 nan 8.240 nan 0.000 0.539 214 Q N 0.881 120.764 119.800 0.137 0.000 2.421 214 Q HA 0.304 4.645 4.340 0.001 0.000 0.280 214 Q C -1.286 174.821 176.000 0.178 0.000 1.085 214 Q CA -0.992 54.895 55.803 0.140 0.000 0.807 214 Q CB 2.170 30.969 28.738 0.103 0.000 1.405 214 Q HN 0.729 nan 8.270 nan 0.000 0.419 215 Y N 2.535 122.888 120.300 0.088 0.000 2.802 215 Y HA -0.094 4.457 4.550 0.000 0.000 0.333 215 Y C -0.523 175.431 175.900 0.089 0.000 1.244 215 Y CA 0.863 59.024 58.100 0.101 0.000 1.558 215 Y CB 0.298 38.803 38.460 0.074 0.000 1.233 215 Y HN 0.470 nan 8.280 nan 0.000 0.547 216 N N 5.140 123.477 118.700 -0.605 0.000 2.442 216 N HA 0.317 5.057 4.740 0.001 0.000 0.274 216 N C 0.410 175.429 175.510 -0.819 0.000 1.002 216 N CA 0.347 53.057 53.050 -0.567 0.000 0.910 216 N CB 1.738 40.089 38.487 -0.226 0.000 1.244 216 N HN 0.902 nan 8.380 nan 0.000 0.492 217 A N 3.040 125.472 122.820 -0.647 0.000 1.896 217 A HA -0.273 4.048 4.320 0.001 0.000 0.220 217 A C 2.155 179.658 177.584 -0.136 0.000 1.206 217 A CA 2.764 54.647 52.037 -0.257 0.000 0.647 217 A CB -0.983 18.010 19.000 -0.013 0.000 0.828 217 A HN 0.825 nan 8.150 nan 0.000 0.455 218 S N -0.763 114.864 115.700 -0.122 0.000 2.402 218 S HA -0.090 4.381 4.470 0.001 0.000 0.229 218 S C 1.719 176.261 174.600 -0.097 0.000 1.021 218 S CA 1.431 59.588 58.200 -0.072 0.000 0.974 218 S CB -0.810 62.354 63.200 -0.061 0.000 0.800 218 S HN 0.310 nan 8.310 nan 0.000 0.484 219 V N 2.107 121.932 119.914 -0.148 0.000 2.379 219 V HA -0.097 4.024 4.120 0.001 0.000 0.245 219 V C 2.812 178.878 176.094 -0.047 0.000 1.044 219 V CA 1.990 64.189 62.300 -0.169 0.000 1.036 219 V CB -0.858 30.881 31.823 -0.141 0.000 0.664 219 V HN 0.600 nan 8.190 nan 0.000 0.453 220 E N 0.482 120.706 120.200 0.039 0.000 2.110 220 E HA -0.226 4.124 4.350 0.001 0.000 0.193 220 E C 2.245 178.931 176.600 0.145 0.000 0.988 220 E CA 1.317 57.836 56.400 0.198 0.000 0.804 220 E CB -0.150 29.708 29.700 0.264 0.000 0.745 220 E HN 0.562 nan 8.360 nan 0.000 0.458 221 A N 1.186 124.049 122.820 0.072 0.000 1.933 221 A HA -0.122 4.198 4.320 0.001 0.000 0.218 221 A C 2.361 179.989 177.584 0.074 0.000 1.175 221 A CA 1.828 53.911 52.037 0.076 0.000 0.628 221 A CB -0.648 18.385 19.000 0.056 0.000 0.814 221 A HN 0.403 nan 8.150 nan 0.000 0.444 222 A N -1.548 121.262 122.820 -0.017 0.000 1.898 222 A HA -0.111 4.209 4.320 0.001 0.000 0.216 222 A C 2.017 179.442 177.584 -0.264 0.000 1.181 222 A CA 1.165 53.115 52.037 -0.145 0.000 0.620 222 A CB -0.858 17.881 19.000 -0.435 0.000 0.819 222 A HN 0.756 nan 8.150 nan 0.000 0.442 223 W N -0.221 121.011 121.300 -0.114 0.000 2.388 223 W HA -0.021 4.639 4.660 0.000 0.000 0.294 223 W C 2.041 178.618 176.519 0.096 0.000 1.212 223 W CA 0.481 57.813 57.345 -0.021 0.000 1.271 223 W CB -0.210 29.246 29.460 -0.006 0.000 1.126 223 W HN 0.219 nan 8.180 nan 0.000 0.535 224 L N 0.100 121.485 121.223 0.269 0.000 2.017 224 L HA -0.237 4.103 4.340 0.001 0.000 0.208 224 L C 2.685 179.674 176.870 0.199 0.000 1.073 224 L CA 1.198 56.158 54.840 0.199 0.000 0.745 224 L CB -0.656 41.485 42.059 0.137 0.000 0.894 224 L HN -0.066 nan 8.230 nan 0.000 0.432 225 E N -0.168 120.132 120.200 0.167 0.000 2.086 225 E HA -0.233 4.117 4.350 0.001 0.000 0.200 225 E C 2.190 178.852 176.600 0.104 0.000 1.012 225 E CA 1.798 58.286 56.400 0.147 0.000 0.812 225 E CB -0.321 29.517 29.700 0.229 0.000 0.743 225 E HN 0.333 nan 8.360 nan 0.000 0.453 226 V N 0.026 119.985 119.914 0.075 0.000 2.287 226 V HA -0.268 3.853 4.120 0.001 0.000 0.248 226 V C 2.183 178.360 176.094 0.138 0.000 1.053 226 V CA 1.968 64.317 62.300 0.081 0.000 1.027 226 V CB -0.817 31.116 31.823 0.185 0.000 0.646 226 V HN 0.273 nan 8.190 nan 0.000 0.447 227 Y N -0.163 120.196 120.300 0.100 0.000 2.395 227 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 227 Y C 2.688 178.573 175.900 -0.025 0.000 1.123 227 Y CA 0.926 59.050 58.100 0.039 0.000 1.227 227 Y CB -0.099 38.422 38.460 0.102 0.000 1.012 227 Y HN 0.062 nan 8.280 nan 0.000 0.552 228 R N 0.199 120.804 120.500 0.176 0.000 2.236 228 R HA -0.001 4.340 4.340 0.001 0.000 0.208 228 R C -0.278 176.067 176.300 0.075 0.000 1.036 228 R CA 0.816 56.981 56.100 0.108 0.000 1.001 228 R CB 0.071 30.439 30.300 0.113 0.000 0.896 228 R HN 0.235 nan 8.270 nan 0.000 0.464 229 N N -0.273 118.489 118.700 0.102 0.000 2.679 229 N HA 0.139 4.880 4.740 0.001 0.000 0.302 229 N C -2.439 173.116 175.510 0.075 0.000 1.941 229 N CA -1.164 51.958 53.050 0.120 0.000 0.875 229 N CB 1.387 40.023 38.487 0.247 0.000 1.278 229 N HN -0.058 nan 8.380 nan 0.000 0.490 230 P HA -0.040 nan 4.420 nan 0.000 0.218 230 P C 1.507 178.847 177.300 0.067 0.000 1.148 230 P CA 1.105 63.963 63.100 -0.403 0.000 0.822 230 P CB 0.495 31.544 31.700 -1.085 0.000 0.784 231 S N -0.617 115.153 115.700 0.117 0.000 2.383 231 S HA -0.139 4.331 4.470 0.001 0.000 0.229 231 S C 1.953 176.594 174.600 0.068 0.000 1.030 231 S CA 1.457 59.749 58.200 0.153 0.000 1.002 231 S CB -0.869 62.364 63.200 0.055 0.000 0.829 231 S HN 0.156 nan 8.310 nan 0.000 0.467 232 A N 0.255 123.036 122.820 -0.065 0.000 2.123 232 A HA 0.049 4.369 4.320 0.001 0.000 0.214 232 A C 0.604 177.876 177.584 -0.520 0.000 1.152 232 A CA 0.502 52.345 52.037 -0.323 0.000 0.728 232 A CB -0.098 18.614 19.000 -0.479 0.000 0.814 232 A HN 0.626 nan 8.150 nan 0.000 0.464 233 H N -2.870 116.296 119.070 0.162 0.000 2.716 233 H HA 0.029 4.585 4.556 0.000 0.000 0.230 233 H C 0.389 175.852 175.328 0.225 0.000 1.401 233 H CA -0.800 55.366 56.048 0.197 0.000 1.168 233 H CB -0.490 29.398 29.762 0.211 0.000 1.935 233 H HN 0.678 nan 8.280 nan 0.000 0.538 234 W N 2.356 123.757 121.300 0.168 0.000 2.338 234 W HA -0.138 4.522 4.660 0.000 0.000 0.304 234 W C 1.236 177.902 176.519 0.245 0.000 1.212 234 W CA 1.596 59.061 57.345 0.200 0.000 1.264 234 W CB 0.201 29.743 29.460 0.137 0.000 1.142 234 W HN 0.446 nan 8.180 nan 0.000 0.512 235 E N 0.151 120.608 120.200 0.429 0.000 2.153 235 E HA -0.223 4.127 4.350 0.001 0.000 0.194 235 E C 2.268 179.081 176.600 0.356 0.000 0.988 235 E CA 1.337 58.004 56.400 0.446 0.000 0.811 235 E CB -0.432 29.509 29.700 0.401 0.000 0.746 235 E HN 0.323 nan 8.360 nan 0.000 0.466 236 L N -0.359 121.033 121.223 0.282 0.000 2.307 236 L HA -0.087 4.253 4.340 0.001 0.000 0.211 236 L C 2.303 179.320 176.870 0.246 0.000 1.099 236 L CA 0.270 55.284 54.840 0.290 0.000 0.816 236 L CB -0.179 41.998 42.059 0.196 0.000 0.952 236 L HN 0.193 nan 8.230 nan 0.000 0.455 237 Y N 1.372 121.586 120.300 -0.143 0.000 2.145 237 Y HA -0.313 4.237 4.550 0.001 0.000 0.286 237 Y C 2.522 178.077 175.900 -0.576 0.000 1.145 237 Y CA 2.100 59.873 58.100 -0.545 0.000 1.148 237 Y CB -0.177 37.845 38.460 -0.731 0.000 0.981 237 Y HN 0.250 nan 8.280 nan 0.000 0.507 238 E N -0.584 119.240 120.200 -0.626 0.000 2.107 238 E HA -0.187 4.164 4.350 0.001 0.000 0.191 238 E C 2.139 178.400 176.600 -0.564 0.000 0.982 238 E CA 1.046 57.000 56.400 -0.744 0.000 0.809 238 E CB -0.377 28.870 29.700 -0.755 0.000 0.756 238 E HN 0.421 nan 8.360 nan 0.000 0.459 239 L N 0.802 121.889 121.223 -0.228 0.000 1.994 239 L HA -0.036 4.304 4.340 0.001 0.000 0.208 239 L C 2.329 179.243 176.870 0.074 0.000 1.071 239 L CA 2.486 57.368 54.840 0.070 0.000 0.745 239 L CB -1.150 41.174 42.059 0.442 0.000 0.892 239 L HN 0.264 nan 8.230 nan 0.000 0.431 240 G N -1.145 107.664 108.800 0.015 0.000 2.505 240 G HA2 -0.291 3.669 3.960 0.001 0.000 0.220 240 G HA3 -0.291 3.669 3.960 0.001 0.000 0.220 240 G C 1.474 176.252 174.900 -0.202 0.000 1.145 240 G CA 0.872 45.799 45.100 -0.289 0.000 0.761 240 G HN 0.436 nan 8.290 nan 0.000 0.571 241 E N 0.448 120.487 120.200 -0.268 0.000 2.152 241 E HA -0.007 4.343 4.350 0.001 0.000 0.192 241 E C 2.541 178.999 176.600 -0.236 0.000 0.983 241 E CA 0.517 56.743 56.400 -0.291 0.000 0.818 241 E CB -0.146 29.280 29.700 -0.457 0.000 0.758 241 E HN 0.437 nan 8.360 nan 0.000 0.467 242 K N -0.248 119.995 120.400 -0.262 0.000 2.097 242 K HA -0.061 4.259 4.320 0.001 0.000 0.205 242 K C 2.067 178.536 176.600 -0.220 0.000 1.050 242 K CA 0.671 56.807 56.287 -0.250 0.000 0.938 242 K CB -0.182 32.129 32.500 -0.314 0.000 0.718 242 K HN 0.062 nan 8.250 nan 0.000 0.442 243 F N 0.902 120.711 119.950 -0.235 0.000 2.134 243 F HA -0.201 4.327 4.527 0.001 0.000 0.299 243 F C 2.329 178.121 175.800 -0.013 0.000 1.097 243 F CA 0.905 58.694 58.000 -0.350 0.000 1.264 243 F CB -0.584 37.941 39.000 -0.792 0.000 1.001 243 F HN -0.249 nan 8.300 nan 0.000 0.479 244 V N -0.155 119.809 119.914 0.082 0.000 2.295 244 V HA -0.287 3.833 4.120 0.001 0.000 0.246 244 V C 2.043 178.235 176.094 0.165 0.000 1.049 244 V CA 2.016 64.349 62.300 0.055 0.000 1.024 244 V CB -0.569 31.042 31.823 -0.354 0.000 0.648 244 V HN 0.241 nan 8.190 nan 0.000 0.447 245 D N -0.049 120.381 120.400 0.050 0.000 2.104 245 D HA -0.162 4.479 4.640 0.001 0.000 0.194 245 D C 2.056 178.440 176.300 0.140 0.000 0.994 245 D CA 1.181 55.215 54.000 0.058 0.000 0.830 245 D CB -0.335 40.449 40.800 -0.026 0.000 0.959 245 D HN 0.251 nan 8.370 nan 0.000 0.452 246 L N 1.491 122.806 121.223 0.154 0.000 2.012 246 L HA -0.171 4.170 4.340 0.001 0.000 0.210 246 L C 2.193 179.271 176.870 0.347 0.000 1.073 246 L CA 1.801 56.762 54.840 0.202 0.000 0.748 246 L CB -0.984 41.183 42.059 0.180 0.000 0.891 246 L HN 0.053 nan 8.230 nan 0.000 0.431 247 E N -1.218 119.282 120.200 0.500 0.000 2.077 247 E HA -0.262 4.089 4.350 0.001 0.000 0.193 247 E C 1.927 178.722 176.600 0.325 0.000 0.989 247 E CA 1.217 57.855 56.400 0.397 0.000 0.800 247 E CB -0.111 29.832 29.700 0.406 0.000 0.746 247 E HN 0.548 nan 8.360 nan 0.000 0.452 248 D N 0.186 120.819 120.400 0.389 0.000 2.097 248 D HA -0.170 4.470 4.640 0.001 0.000 0.195 248 D C 1.842 178.279 176.300 0.228 0.000 0.989 248 D CA 1.606 55.789 54.000 0.305 0.000 0.827 248 D CB -0.173 40.793 40.800 0.278 0.000 0.966 248 D HN 0.244 nan 8.370 nan 0.000 0.456 249 A N 0.134 123.089 122.820 0.224 0.000 1.902 249 A HA -0.163 4.157 4.320 0.001 0.000 0.217 249 A C 2.215 180.000 177.584 0.335 0.000 1.181 249 A CA 1.032 53.197 52.037 0.214 0.000 0.623 249 A CB -1.075 18.009 19.000 0.140 0.000 0.818 249 A HN 0.347 nan 8.150 nan 0.000 0.443 250 F N 0.872 120.909 119.950 0.146 0.000 2.186 250 F HA -0.066 4.461 4.527 0.001 0.000 0.299 250 F C 2.332 178.265 175.800 0.221 0.000 1.090 250 F CA 1.098 59.196 58.000 0.163 0.000 1.307 250 F CB -0.552 38.488 39.000 0.067 0.000 1.019 250 F HN 0.192 nan 8.300 nan 0.000 0.489 251 R N -0.175 120.485 120.500 0.267 0.000 2.081 251 R HA -0.184 4.156 4.340 0.001 0.000 0.235 251 R C 2.168 178.592 176.300 0.207 0.000 1.131 251 R CA 1.598 57.768 56.100 0.118 0.000 0.960 251 R CB -0.580 29.714 30.300 -0.010 0.000 0.856 251 R HN 0.404 nan 8.270 nan 0.000 0.436 252 Q N -0.619 119.323 119.800 0.236 0.000 2.096 252 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 252 Q C 1.810 177.999 176.000 0.316 0.000 0.982 252 Q CA 1.824 57.768 55.803 0.236 0.000 0.850 252 Q CB -0.209 28.656 28.738 0.211 0.000 0.901 252 Q HN 0.448 nan 8.270 nan 0.000 0.422 253 W N 1.309 122.764 121.300 0.257 0.000 2.379 253 W HA -0.146 4.514 4.660 0.000 0.000 0.307 253 W C 1.991 178.645 176.519 0.226 0.000 1.200 253 W CA 1.240 58.778 57.345 0.322 0.000 1.297 253 W CB 0.051 29.760 29.460 0.414 0.000 1.140 253 W HN -0.060 nan 8.180 nan 0.000 0.507 254 R N -0.746 120.087 120.500 0.554 0.000 2.091 254 R HA -0.218 4.122 4.340 0.001 0.000 0.238 254 R C 2.259 178.531 176.300 -0.047 0.000 1.136 254 R CA 1.871 58.126 56.100 0.258 0.000 0.959 254 R CB -1.304 29.138 30.300 0.236 0.000 0.856 254 R HN 0.274 nan 8.270 nan 0.000 0.437 255 F N 1.724 121.594 119.950 -0.134 0.000 2.146 255 F HA -0.086 4.441 4.527 0.001 0.000 0.298 255 F C 2.343 177.931 175.800 -0.353 0.000 1.096 255 F CA 1.333 59.211 58.000 -0.202 0.000 1.275 255 F CB 0.031 38.958 39.000 -0.121 0.000 1.008 255 F HN -0.184 nan 8.300 nan 0.000 0.480 256 R N -1.050 119.225 120.500 -0.374 0.000 2.115 256 R HA -0.166 4.175 4.340 0.001 0.000 0.230 256 R C 2.293 177.762 176.300 -1.386 0.000 1.111 256 R CA 1.304 56.970 56.100 -0.724 0.000 0.976 256 R CB -0.996 28.981 30.300 -0.539 0.000 0.870 256 R HN 0.529 nan 8.270 nan 0.000 0.445 257 H N 0.716 118.785 119.070 -1.669 0.000 2.270 257 H HA -0.119 4.437 4.556 0.001 0.000 0.299 257 H C 2.024 176.726 175.328 -1.044 0.000 1.077 257 H CA 1.977 56.939 56.048 -1.809 0.000 1.294 257 H CB 0.269 29.191 29.762 -1.400 0.000 1.371 257 H HN -0.003 nan 8.280 nan 0.000 0.491 258 V N -0.139 119.272 119.914 -0.839 0.000 2.287 258 V HA -0.251 3.870 4.120 0.001 0.000 0.248 258 V C 2.475 178.176 176.094 -0.656 0.000 1.053 258 V CA 2.256 64.125 62.300 -0.719 0.000 1.027 258 V CB -1.368 30.123 31.823 -0.552 0.000 0.646 258 V HN 0.430 nan 8.190 nan 0.000 0.447 259 T N 0.372 114.481 114.554 -0.741 0.000 2.746 259 T HA -0.173 4.178 4.350 0.001 0.000 0.267 259 T C 1.973 176.413 174.700 -0.433 0.000 1.039 259 T CA 2.255 63.998 62.100 -0.595 0.000 1.142 259 T CB -0.549 67.919 68.868 -0.667 0.000 0.866 259 T HN 0.671 nan 8.240 nan 0.000 0.444 260 T N 1.684 115.940 114.554 -0.497 0.000 2.821 260 T HA -0.032 4.318 4.350 0.001 0.000 0.267 260 T C 2.190 176.730 174.700 -0.265 0.000 1.046 260 T CA 0.669 62.580 62.100 -0.315 0.000 1.139 260 T CB -0.491 68.222 68.868 -0.257 0.000 0.871 260 T HN 0.141 nan 8.240 nan 0.000 0.454 261 V N 1.527 121.214 119.914 -0.379 0.000 2.295 261 V HA -0.171 3.950 4.120 0.001 0.000 0.246 261 V C 2.593 178.520 176.094 -0.278 0.000 1.049 261 V CA 1.766 63.871 62.300 -0.325 0.000 1.024 261 V CB -0.497 31.058 31.823 -0.448 0.000 0.648 261 V HN 0.537 nan 8.190 nan 0.000 0.447 262 E N 0.091 120.117 120.200 -0.291 0.000 2.150 262 E HA -0.266 4.084 4.350 0.001 0.000 0.193 262 E C 2.394 178.910 176.600 -0.140 0.000 0.985 262 E CA 1.150 57.428 56.400 -0.203 0.000 0.814 262 E CB -0.039 29.547 29.700 -0.190 0.000 0.752 262 E HN 0.509 nan 8.360 nan 0.000 0.466 263 R N -0.144 120.265 120.500 -0.152 0.000 2.148 263 R HA -0.078 4.263 4.340 0.001 0.000 0.227 263 R C 1.880 178.129 176.300 -0.085 0.000 1.103 263 R CA 1.051 57.090 56.100 -0.100 0.000 0.983 263 R CB 0.213 30.454 30.300 -0.098 0.000 0.874 263 R HN 0.061 nan 8.270 nan 0.000 0.451 264 V N 0.759 120.596 119.914 -0.129 0.000 2.672 264 V HA -0.013 4.107 4.120 0.001 0.000 0.242 264 V C 1.896 177.891 176.094 -0.165 0.000 1.059 264 V CA 1.370 63.579 62.300 -0.151 0.000 1.081 264 V CB 0.374 32.053 31.823 -0.240 0.000 0.752 264 V HN 0.520 nan 8.190 nan 0.000 0.472 265 I N -2.251 118.208 120.570 -0.186 0.000 4.227 265 I HA 0.631 4.802 4.170 0.001 0.000 0.334 265 I C 0.819 176.898 176.117 -0.063 0.000 1.341 265 I CA 0.552 61.783 61.300 -0.114 0.000 1.123 265 I CB 0.457 38.373 38.000 -0.139 0.000 1.097 265 I HN 0.346 nan 8.210 nan 0.000 0.399 266 G N 2.334 111.091 108.800 -0.072 0.000 2.829 266 G HA2 -0.300 3.660 3.960 0.001 0.000 0.628 266 G HA3 -0.300 3.660 3.960 0.001 0.000 0.628 266 G C -0.828 174.073 174.900 0.001 0.000 1.412 266 G CA -0.249 44.842 45.100 -0.015 0.000 0.864 266 G HN 0.382 nan 8.290 nan 0.000 0.544 267 F N 2.220 122.126 119.950 -0.074 0.000 2.438 267 F HA 0.456 4.983 4.527 0.001 0.000 0.360 267 F C 1.254 177.027 175.800 -0.045 0.000 1.118 267 F CA -0.148 57.812 58.000 -0.068 0.000 1.164 267 F CB 0.427 39.388 39.000 -0.065 0.000 1.131 267 F HN 0.643 nan 8.300 nan 0.000 0.527 274 T N 1.458 116.096 114.554 0.140 0.000 3.037 274 T HA 0.228 4.579 4.350 0.001 0.000 0.251 274 T C 0.448 175.257 174.700 0.183 0.000 1.079 274 T CA 0.923 63.141 62.100 0.197 0.000 1.067 274 T CB 0.225 69.161 68.868 0.113 0.000 0.948 274 T HN 0.569 nan 8.240 nan 0.000 0.496 275 E N 0.443 120.716 120.200 0.121 0.000 2.359 275 E HA 0.603 4.954 4.350 0.001 0.000 0.266 275 E C 0.365 176.980 176.600 0.025 0.000 0.920 275 E CA -0.686 55.748 56.400 0.056 0.000 0.788 275 E CB 1.616 31.343 29.700 0.044 0.000 1.279 275 E HN 0.172 nan 8.360 nan 0.000 0.438 276 G N -0.062 108.712 108.800 -0.044 0.000 2.632 276 G HA2 -0.276 3.684 3.960 0.001 0.000 0.224 276 G HA3 -0.276 3.684 3.960 0.001 0.000 0.224 276 G C 0.712 175.519 174.900 -0.155 0.000 1.341 276 G CA -0.118 44.920 45.100 -0.103 0.000 0.880 276 G HN 0.518 nan 8.290 nan 0.000 0.566 277 V N 1.341 121.073 119.914 -0.302 0.000 2.380 277 V HA -0.210 3.910 4.120 0.001 0.000 0.251 277 V C 3.254 179.065 176.094 -0.472 0.000 1.063 277 V CA 3.698 65.715 62.300 -0.471 0.000 1.055 277 V CB -0.929 30.464 31.823 -0.715 0.000 0.657 277 V HN 1.545 nan 8.190 nan 0.000 0.455 278 S N -0.663 114.790 115.700 -0.412 0.000 2.402 278 S HA -0.256 4.215 4.470 0.001 0.000 0.229 278 S C 1.967 176.522 174.600 -0.074 0.000 1.021 278 S CA 1.492 59.554 58.200 -0.231 0.000 0.974 278 S CB -0.768 62.383 63.200 -0.081 0.000 0.800 278 S HN 0.643 nan 8.310 nan 0.000 0.484 279 Y N 2.530 122.764 120.300 -0.110 0.000 2.097 279 Y HA -0.029 4.522 4.550 0.001 0.000 0.282 279 Y C 2.038 177.908 175.900 -0.051 0.000 1.152 279 Y CA 1.569 59.651 58.100 -0.030 0.000 1.136 279 Y CB -0.513 37.967 38.460 0.032 0.000 0.975 279 Y HN 0.207 nan 8.280 nan 0.000 0.498 280 L N 0.002 121.150 121.223 -0.126 0.000 2.131 280 L HA -0.210 4.130 4.340 0.001 0.000 0.210 280 L C 2.533 179.251 176.870 -0.252 0.000 1.092 280 L CA 1.406 56.115 54.840 -0.220 0.000 0.759 280 L CB -0.484 41.412 42.059 -0.271 0.000 0.903 280 L HN 0.256 nan 8.230 nan 0.000 0.435 281 R N -0.428 119.936 120.500 -0.227 0.000 2.092 281 R HA -0.106 4.235 4.340 0.001 0.000 0.231 281 R C 2.317 178.535 176.300 -0.136 0.000 1.119 281 R CA 0.723 56.731 56.100 -0.152 0.000 0.970 281 R CB -0.337 29.909 30.300 -0.091 0.000 0.864 281 R HN 0.309 nan 8.270 nan 0.000 0.440 282 R N 0.307 120.700 120.500 -0.177 0.000 2.120 282 R HA -0.035 4.306 4.340 0.001 0.000 0.234 282 R C 2.057 178.226 176.300 -0.218 0.000 1.123 282 R CA 1.099 57.093 56.100 -0.177 0.000 0.975 282 R CB -0.041 30.149 30.300 -0.184 0.000 0.866 282 R HN 0.123 nan 8.270 nan 0.000 0.446 283 M N 0.392 119.811 119.600 -0.300 0.000 2.358 283 M HA -0.123 4.357 4.480 0.001 0.000 0.264 283 M C 1.973 178.176 176.300 -0.161 0.000 1.064 283 M CA 1.239 56.394 55.300 -0.242 0.000 1.093 283 M CB -0.644 31.828 32.600 -0.213 0.000 1.401 283 M HN 0.167 nan 8.290 nan 0.000 0.440 284 L N -0.285 120.861 121.223 -0.129 0.000 2.362 284 L HA -0.187 4.154 4.340 0.001 0.000 0.219 284 L C 1.195 177.981 176.870 -0.140 0.000 1.134 284 L CA 0.630 55.413 54.840 -0.095 0.000 0.807 284 L CB -0.690 41.353 42.059 -0.026 0.000 0.927 284 L HN 0.231 nan 8.230 nan 0.000 0.447 285 D N -0.641 119.672 120.400 -0.145 0.000 2.350 285 D HA 0.043 4.683 4.640 0.001 0.000 0.213 285 D C 0.810 177.000 176.300 -0.183 0.000 1.031 285 D CA 0.164 54.072 54.000 -0.153 0.000 0.861 285 D CB 0.103 40.834 40.800 -0.115 0.000 0.926 285 D HN -0.002 nan 8.370 nan 0.000 0.520 286 V N 1.658 121.454 119.914 -0.197 0.000 2.681 286 V HA -0.067 4.054 4.120 0.001 0.000 0.306 286 V C 0.617 176.531 176.094 -0.300 0.000 1.077 286 V CA 0.200 62.368 62.300 -0.220 0.000 1.224 286 V CB 0.788 32.467 31.823 -0.240 0.000 0.879 286 V HN -0.134 nan 8.190 nan 0.000 0.494 287 V N 6.416 126.160 119.914 -0.283 0.000 2.513 287 V HA 0.377 4.498 4.120 0.001 0.000 0.299 287 V C 0.537 176.405 176.094 -0.375 0.000 1.035 287 V CA -0.388 61.688 62.300 -0.373 0.000 0.889 287 V CB 1.824 33.479 31.823 -0.281 0.000 0.988 287 V HN 0.719 nan 8.190 nan 0.000 0.440 288 L N 2.605 123.483 121.223 -0.574 0.000 2.347 288 L HA 0.355 4.696 4.340 0.001 0.000 0.196 288 L C -0.015 176.367 176.870 -0.813 0.000 1.072 288 L CA 0.929 55.287 54.840 -0.804 0.000 0.817 288 L CB 0.225 41.479 42.059 -1.341 0.000 1.029 288 L HN 0.527 nan 8.230 nan 0.000 0.478 289 F N -0.214 119.587 119.950 -0.249 0.000 2.451 289 F HA 0.374 4.901 4.527 0.000 0.000 0.367 289 F C -1.996 173.780 175.800 -0.040 0.000 1.100 289 F CA -2.706 54.960 58.000 -0.556 0.000 1.171 289 F CB -0.070 38.398 39.000 -0.886 0.000 1.405 289 F HN -0.187 nan 8.300 nan 0.000 0.482 290 P HA -0.145 nan 4.420 nan 0.000 0.217 290 P C 1.346 178.855 177.300 0.349 0.000 1.151 290 P CA 1.368 64.609 63.100 0.235 0.000 0.828 290 P CB 0.283 32.127 31.700 0.239 0.000 0.788 291 E N 0.124 120.568 120.200 0.406 0.000 2.208 291 E HA -0.078 4.273 4.350 0.001 0.000 0.193 291 E C 2.048 178.748 176.600 0.166 0.000 0.988 291 E CA 0.803 57.439 56.400 0.393 0.000 0.828 291 E CB -1.187 28.781 29.700 0.447 0.000 0.763 291 E HN 0.304 nan 8.360 nan 0.000 0.478 292 L N -0.698 120.530 121.223 0.008 0.000 2.201 292 L HA -0.086 4.254 4.340 0.001 0.000 0.212 292 L C 2.107 178.760 176.870 -0.362 0.000 1.105 292 L CA 1.133 55.753 54.840 -0.365 0.000 0.775 292 L CB -0.324 41.430 42.059 -0.509 0.000 0.913 292 L HN 0.133 nan 8.230 nan 0.000 0.440 293 W N -0.156 121.080 121.300 -0.107 0.000 2.539 293 W HA -0.016 4.645 4.660 0.000 0.000 0.281 293 W C 2.540 179.014 176.519 -0.075 0.000 1.220 293 W CA 0.274 57.564 57.345 -0.091 0.000 1.332 293 W CB -0.047 29.371 29.460 -0.070 0.000 1.095 293 W HN -0.135 nan 8.180 nan 0.000 0.571 294 K N 0.751 121.249 120.400 0.164 0.000 2.155 294 K HA -0.078 4.242 4.320 0.001 0.000 0.203 294 K C 1.982 178.602 176.600 0.035 0.000 1.052 294 K CA 1.082 57.420 56.287 0.084 0.000 0.948 294 K CB -0.809 31.731 32.500 0.066 0.000 0.728 294 K HN 0.209 nan 8.250 nan 0.000 0.448 295 L N 1.184 122.413 121.223 0.009 0.000 2.270 295 L HA -0.269 4.071 4.340 0.001 0.000 0.217 295 L C 2.022 178.828 176.870 -0.106 0.000 1.107 295 L CA 1.378 56.184 54.840 -0.057 0.000 0.772 295 L CB -0.113 41.845 42.059 -0.168 0.000 0.902 295 L HN 0.042 nan 8.230 nan 0.000 0.439 296 R N 0.301 120.730 120.500 -0.118 0.000 2.066 296 R HA -0.129 4.212 4.340 0.001 0.000 0.232 296 R C 2.557 178.831 176.300 -0.043 0.000 1.131 296 R CA 2.095 58.132 56.100 -0.105 0.000 0.955 296 R CB -1.114 29.131 30.300 -0.093 0.000 0.851 296 R HN 0.693 nan 8.270 nan 0.000 0.432 297 T N -1.586 112.957 114.554 -0.017 0.000 2.904 297 T HA -0.052 4.298 4.350 0.001 0.000 0.267 297 T C 0.966 175.668 174.700 0.002 0.000 1.059 297 T CA 1.285 63.382 62.100 -0.004 0.000 1.137 297 T CB -0.048 68.820 68.868 0.000 0.000 0.879 297 T HN 0.059 nan 8.240 nan 0.000 0.467 298 D N 0.631 121.035 120.400 0.007 0.000 2.349 298 D HA 0.275 4.915 4.640 0.001 0.000 0.214 298 D C 0.768 177.083 176.300 0.025 0.000 1.063 298 D CA -0.216 53.798 54.000 0.022 0.000 0.847 298 D CB 0.097 40.922 40.800 0.041 0.000 0.933 298 D HN 0.355 nan 8.370 nan 0.000 0.513 299 L N 0.000 121.231 121.223 0.013 0.000 2.949 299 L HA 0.000 4.340 4.340 0.001 0.000 0.249 299 L CA 0.000 54.855 54.840 0.025 0.000 0.813 299 L CB 0.000 42.067 42.059 0.013 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502