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 1am4_1_A DATA FIRST_RESID 36 DATA SEQUENCE PRPPLPNQQF GVSLQHLQEK NPEQEPIPIV LRETVAYLQA HALTTEGIFR DATA SEQUENCE RSANTQVVRE VQQKYNMGLP VDFDQYNELH LPAVILKTFL RELPEPLLTF DATA SEQUENCE DLYPHVVGFL NIDESQRVPA TLQVLQTLPE ENYQVLRFLT AFLVQISAHS DATA SEQUENCE DQNKMTNTNL AVVFGPNLLW AKDAAITLKA INPINTFTKF LLDHQGELF 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.303 177.300 0.005 0.000 1.155 36 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 36 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 37 R N 0.899 121.407 120.500 0.015 0.000 2.714 37 R HA 0.295 4.629 4.340 -0.011 0.000 0.214 37 R C -2.660 173.665 176.300 0.041 0.000 1.474 37 R CA -0.888 55.230 56.100 0.031 0.000 1.435 37 R CB 0.736 31.057 30.300 0.035 0.000 1.517 37 R HN 0.277 nan 8.270 nan 0.000 0.748 38 P HA 0.144 nan 4.420 nan 0.000 0.269 38 P C -2.402 174.927 177.300 0.048 0.000 1.252 38 P CA -1.037 62.084 63.100 0.036 0.000 0.780 38 P CB 0.387 32.103 31.700 0.027 0.000 0.829 39 P HA -0.060 nan 4.420 nan 0.000 0.253 39 P C 0.008 177.348 177.300 0.068 0.000 1.170 39 P CA 0.300 63.441 63.100 0.067 0.000 0.806 39 P CB 0.133 31.869 31.700 0.060 0.000 0.775 40 L N 6.986 128.256 121.223 0.078 0.000 2.416 40 L HA 0.111 4.444 4.340 -0.011 0.000 0.212 40 L C -0.184 176.730 176.870 0.075 0.000 1.200 40 L CA -1.664 53.219 54.840 0.072 0.000 0.841 40 L CB -1.440 40.665 42.059 0.077 0.000 1.299 40 L HN 0.224 nan 8.230 nan 0.000 0.538 41 P HA -0.107 nan 4.420 nan 0.000 0.217 41 P C 0.065 177.409 177.300 0.074 0.000 1.150 41 P CA 1.345 64.482 63.100 0.062 0.000 0.832 41 P CB 0.207 31.936 31.700 0.048 0.000 0.787 42 N N -0.703 118.047 118.700 0.084 0.000 2.480 42 N HA 0.121 4.855 4.740 -0.011 0.000 0.281 42 N C 0.084 175.670 175.510 0.126 0.000 1.381 42 N CA -0.392 52.714 53.050 0.093 0.000 0.903 42 N CB 0.134 38.669 38.487 0.079 0.000 1.274 42 N HN 0.143 nan 8.380 nan 0.000 0.505 43 Q N 0.511 120.389 119.800 0.131 0.000 2.394 43 Q HA -0.072 4.262 4.340 -0.011 0.000 0.303 43 Q C 0.456 176.564 176.000 0.179 0.000 1.117 43 Q CA 0.925 56.826 55.803 0.163 0.000 0.966 43 Q CB 0.712 29.536 28.738 0.144 0.000 1.275 43 Q HN 0.203 nan 8.270 nan 0.000 0.429 44 Q N 2.174 122.111 119.800 0.229 0.000 2.599 44 Q HA 0.234 4.568 4.340 -0.011 0.000 0.229 44 Q C -0.322 175.797 176.000 0.198 0.000 0.800 44 Q CA 0.467 56.361 55.803 0.152 0.000 0.937 44 Q CB 0.271 29.048 28.738 0.064 0.000 1.285 44 Q HN 0.624 nan 8.270 nan 0.000 0.600 45 F N 0.787 120.888 119.950 0.252 0.000 2.399 45 F HA 0.413 4.931 4.527 -0.016 0.000 0.313 45 F C 1.679 177.546 175.800 0.112 0.000 1.202 45 F CA 0.827 58.972 58.000 0.242 0.000 1.192 45 F CB 0.310 39.435 39.000 0.208 0.000 1.256 45 F HN 0.398 nan 8.300 nan 0.000 0.558 46 G N 0.513 109.435 108.800 0.202 0.000 2.296 46 G HA2 -0.172 3.782 3.960 -0.011 0.000 0.282 46 G HA3 -0.172 3.782 3.960 -0.011 0.000 0.282 46 G C -0.517 174.400 174.900 0.028 0.000 1.014 46 G CA 0.515 45.661 45.100 0.078 0.000 0.812 46 G HN 0.828 nan 8.290 nan 0.000 0.508 47 V N -0.262 119.655 119.914 0.006 0.000 2.823 47 V HA 0.844 4.958 4.120 -0.011 0.000 0.312 47 V C 0.690 176.772 176.094 -0.020 0.000 1.072 47 V CA 0.121 62.423 62.300 0.003 0.000 0.937 47 V CB 1.982 33.846 31.823 0.069 0.000 1.013 47 V HN 1.350 nan 8.190 nan 0.000 0.430 48 S N 5.870 121.552 115.700 -0.030 0.000 2.549 48 S HA 0.160 4.623 4.470 -0.011 0.000 0.286 48 S C 1.123 175.771 174.600 0.080 0.000 1.314 48 S CA -0.074 58.131 58.200 0.008 0.000 1.062 48 S CB 0.591 63.794 63.200 0.006 0.000 0.865 48 S HN 0.816 nan 8.310 nan 0.000 0.498 49 L N 1.708 122.963 121.223 0.054 0.000 2.012 49 L HA -0.208 4.126 4.340 -0.011 0.000 0.210 49 L C 3.041 179.965 176.870 0.091 0.000 1.073 49 L CA 2.188 57.078 54.840 0.083 0.000 0.748 49 L CB -0.658 41.437 42.059 0.060 0.000 0.891 49 L HN 0.917 nan 8.230 nan 0.000 0.431 50 Q N -0.797 119.055 119.800 0.086 0.000 2.181 50 Q HA -0.272 4.061 4.340 -0.011 0.000 0.205 50 Q C 2.018 178.080 176.000 0.102 0.000 0.980 50 Q CA 1.757 57.610 55.803 0.084 0.000 0.862 50 Q CB -0.136 28.649 28.738 0.079 0.000 0.905 50 Q HN 0.463 nan 8.270 nan 0.000 0.429 51 H N -0.402 118.684 119.070 0.027 0.000 2.326 51 H HA 0.017 4.566 4.556 -0.010 0.000 0.301 51 H C 1.590 176.938 175.328 0.032 0.000 1.081 51 H CA 1.820 57.885 56.048 0.029 0.000 1.334 51 H CB -0.060 29.722 29.762 0.033 0.000 1.385 51 H HN 0.261 nan 8.280 nan 0.000 0.504 52 L N 0.085 121.399 121.223 0.151 0.000 2.187 52 L HA -0.208 4.126 4.340 -0.011 0.000 0.213 52 L C 2.252 179.140 176.870 0.031 0.000 1.100 52 L CA 1.709 56.603 54.840 0.090 0.000 0.765 52 L CB -0.285 41.840 42.059 0.109 0.000 0.904 52 L HN 0.420 nan 8.230 nan 0.000 0.437 53 Q N 0.373 120.188 119.800 0.024 0.000 2.396 53 Q HA -0.104 4.230 4.340 -0.011 0.000 0.209 53 Q C 1.803 177.788 176.000 -0.025 0.000 0.906 53 Q CA 0.712 56.515 55.803 -0.000 0.000 0.927 53 Q CB 0.085 28.828 28.738 0.009 0.000 1.069 53 Q HN 0.617 nan 8.270 nan 0.000 0.523 54 E N 0.892 121.059 120.200 -0.055 0.000 2.076 54 E HA -0.101 4.242 4.350 -0.011 0.000 0.190 54 E C 1.099 177.638 176.600 -0.103 0.000 0.979 54 E CA 0.639 56.979 56.400 -0.099 0.000 0.807 54 E CB -0.219 29.387 29.700 -0.157 0.000 0.761 54 E HN 0.218 nan 8.360 nan 0.000 0.454 55 K N 1.055 121.387 120.400 -0.113 0.000 2.546 55 K HA 0.100 4.413 4.320 -0.011 0.000 0.198 55 K C 0.093 176.677 176.600 -0.027 0.000 1.028 55 K CA -0.121 56.124 56.287 -0.070 0.000 1.150 55 K CB -0.150 32.319 32.500 -0.052 0.000 0.876 55 K HN 0.069 nan 8.250 nan 0.000 0.508 56 N N 1.228 119.912 118.700 -0.027 0.000 2.443 56 N HA 0.125 4.859 4.740 -0.011 0.000 0.269 56 N C -2.028 173.472 175.510 -0.016 0.000 0.985 56 N CA -1.926 51.115 53.050 -0.016 0.000 0.921 56 N CB 1.724 40.202 38.487 -0.015 0.000 1.195 56 N HN -0.159 nan 8.380 nan 0.000 0.492 57 P HA -0.099 nan 4.420 nan 0.000 0.214 57 P C 0.480 177.774 177.300 -0.010 0.000 1.162 57 P CA 1.403 64.497 63.100 -0.010 0.000 0.879 57 P CB 0.494 32.191 31.700 -0.006 0.000 0.786 58 E N -0.245 119.949 120.200 -0.010 0.000 2.265 58 E HA -0.170 4.174 4.350 -0.011 0.000 0.196 58 E C 0.841 177.433 176.600 -0.013 0.000 0.996 58 E CA 0.349 56.742 56.400 -0.011 0.000 0.832 58 E CB -0.445 29.248 29.700 -0.013 0.000 0.756 58 E HN 0.268 nan 8.360 nan 0.000 0.491 59 Q N 0.690 120.481 119.800 -0.015 0.000 2.470 59 Q HA -0.202 4.131 4.340 -0.011 0.000 0.294 59 Q C -1.371 174.619 176.000 -0.016 0.000 1.356 59 Q CA 0.440 56.234 55.803 -0.015 0.000 0.805 59 Q CB -1.214 27.517 28.738 -0.012 0.000 1.157 59 Q HN 0.427 nan 8.270 nan 0.000 0.431 60 E N 0.552 120.737 120.200 -0.024 0.000 2.115 60 E HA 0.199 4.542 4.350 -0.011 0.000 0.282 60 E C -1.904 174.669 176.600 -0.045 0.000 0.987 60 E CA -1.848 54.529 56.400 -0.038 0.000 0.797 60 E CB 1.103 30.771 29.700 -0.053 0.000 1.086 60 E HN 0.183 nan 8.360 nan 0.000 0.397 61 P HA -0.022 nan 4.420 nan 0.000 0.223 61 P C 0.282 177.544 177.300 -0.064 0.000 1.151 61 P CA 0.889 63.972 63.100 -0.029 0.000 0.787 61 P CB 0.270 31.969 31.700 -0.002 0.000 0.788 62 I N 2.295 122.778 120.570 -0.145 0.000 2.297 62 I HA 0.239 4.403 4.170 -0.011 0.000 0.291 62 I C -2.077 173.905 176.117 -0.225 0.000 1.033 62 I CA -2.580 58.564 61.300 -0.261 0.000 1.253 62 I CB 0.991 38.642 38.000 -0.581 0.000 1.396 62 I HN -0.133 nan 8.210 nan 0.000 0.476 63 P HA 0.123 nan 4.420 nan 0.000 0.276 63 P C 0.733 177.864 177.300 -0.281 0.000 1.261 63 P CA -0.462 62.523 63.100 -0.191 0.000 0.800 63 P CB 1.473 33.100 31.700 -0.122 0.000 1.066 64 I N 1.213 121.619 120.570 -0.273 0.000 2.439 64 I HA -0.138 4.026 4.170 -0.011 0.000 0.251 64 I C 1.889 177.828 176.117 -0.297 0.000 1.139 64 I CA 1.137 62.321 61.300 -0.195 0.000 1.438 64 I CB -1.077 36.886 38.000 -0.061 0.000 1.085 64 I HN -0.000 nan 8.210 nan 0.000 0.427 65 V N 0.458 119.956 119.914 -0.694 0.000 2.594 65 V HA -0.225 3.888 4.120 -0.011 0.000 0.253 65 V C 2.240 178.098 176.094 -0.394 0.000 1.069 65 V CA 1.294 63.054 62.300 -0.900 0.000 1.082 65 V CB -0.472 30.335 31.823 -1.695 0.000 0.680 65 V HN 0.302 nan 8.190 nan 0.000 0.469 66 L N -1.375 119.668 121.223 -0.301 0.000 2.500 66 L HA 0.204 4.538 4.340 -0.011 0.000 0.219 66 L C 2.327 179.270 176.870 0.121 0.000 1.057 66 L CA 1.064 55.888 54.840 -0.027 0.000 0.854 66 L CB -0.450 41.634 42.059 0.043 0.000 1.078 66 L HN 0.105 nan 8.230 nan 0.000 0.480 67 R N -0.071 120.449 120.500 0.033 0.000 2.148 67 R HA -0.056 4.277 4.340 -0.011 0.000 0.227 67 R C 1.450 177.834 176.300 0.139 0.000 1.103 67 R CA 1.178 57.336 56.100 0.098 0.000 0.983 67 R CB -0.048 30.249 30.300 -0.006 0.000 0.874 67 R HN 0.474 nan 8.270 nan 0.000 0.451 68 E N -0.080 120.216 120.200 0.160 0.000 2.206 68 E HA -0.032 4.311 4.350 -0.011 0.000 0.195 68 E C 1.953 178.750 176.600 0.328 0.000 0.935 68 E CA 1.213 57.778 56.400 0.275 0.000 0.875 68 E CB -0.265 29.654 29.700 0.365 0.000 0.841 68 E HN 0.279 nan 8.360 nan 0.000 0.477 69 T N 0.525 115.229 114.554 0.250 0.000 2.720 69 T HA -0.120 4.224 4.350 -0.011 0.000 0.268 69 T C 2.250 176.943 174.700 -0.011 0.000 1.037 69 T CA 1.370 63.519 62.100 0.082 0.000 1.144 69 T CB -0.716 68.149 68.868 -0.005 0.000 0.864 69 T HN -0.046 nan 8.240 nan 0.000 0.444 70 V N 2.379 122.217 119.914 -0.126 0.000 2.255 70 V HA 0.002 4.116 4.120 -0.011 0.000 0.243 70 V C 3.303 179.174 176.094 -0.371 0.000 1.038 70 V CA 1.569 63.521 62.300 -0.580 0.000 1.008 70 V CB -1.498 29.951 31.823 -0.624 0.000 0.645 70 V HN 0.675 nan 8.190 nan 0.000 0.449 71 A N -1.193 121.564 122.820 -0.105 0.000 1.986 71 A HA -0.311 4.003 4.320 -0.011 0.000 0.220 71 A C 2.106 179.689 177.584 -0.000 0.000 1.171 71 A CA 2.406 54.424 52.037 -0.031 0.000 0.640 71 A CB -0.775 18.262 19.000 0.060 0.000 0.811 71 A HN 0.661 nan 8.150 nan 0.000 0.451 72 Y N 0.110 120.425 120.300 0.026 0.000 2.084 72 Y HA -0.140 4.403 4.550 -0.012 0.000 0.279 72 Y C 2.133 178.066 175.900 0.054 0.000 1.119 72 Y CA 2.082 60.244 58.100 0.103 0.000 1.101 72 Y CB -0.503 38.045 38.460 0.147 0.000 0.989 72 Y HN 0.215 nan 8.280 nan 0.000 0.484 73 L N 0.264 121.592 121.223 0.176 0.000 1.997 73 L HA -0.365 3.968 4.340 -0.011 0.000 0.216 73 L C 2.537 179.422 176.870 0.024 0.000 1.074 73 L CA 2.023 56.942 54.840 0.130 0.000 0.763 73 L CB -1.001 41.178 42.059 0.200 0.000 0.890 73 L HN 0.362 nan 8.230 nan 0.000 0.434 74 Q N -0.245 119.493 119.800 -0.104 0.000 2.029 74 Q HA -0.318 4.016 4.340 -0.011 0.000 0.209 74 Q C 2.358 178.283 176.000 -0.124 0.000 0.999 74 Q CA 2.001 57.751 55.803 -0.089 0.000 0.857 74 Q CB -0.520 28.124 28.738 -0.156 0.000 0.926 74 Q HN 0.624 nan 8.270 nan 0.000 0.415 75 A N 0.839 123.546 122.820 -0.187 0.000 1.836 75 A HA -0.267 4.046 4.320 -0.011 0.000 0.215 75 A C 1.708 179.024 177.584 -0.447 0.000 1.214 75 A CA 2.174 54.019 52.037 -0.319 0.000 0.636 75 A CB -1.105 17.691 19.000 -0.339 0.000 0.847 75 A HN 0.445 nan 8.150 nan 0.000 0.451 76 H N -1.399 117.463 119.070 -0.346 0.000 2.329 76 H HA 0.340 4.889 4.556 -0.012 0.000 0.306 76 H C 2.114 177.387 175.328 -0.092 0.000 1.062 76 H CA 1.105 57.014 56.048 -0.232 0.000 1.364 76 H CB -0.111 29.438 29.762 -0.354 0.000 1.409 76 H HN 0.502 nan 8.280 nan 0.000 0.519 77 A N 0.630 123.496 122.820 0.078 0.000 2.261 77 A HA 0.029 4.343 4.320 -0.011 0.000 0.208 77 A C 1.987 179.574 177.584 0.004 0.000 1.223 77 A CA 0.086 52.154 52.037 0.053 0.000 0.833 77 A CB -0.833 18.208 19.000 0.068 0.000 0.830 77 A HN 0.381 nan 8.150 nan 0.000 0.483 78 L N -1.134 120.062 121.223 -0.044 0.000 2.021 78 L HA -0.226 4.108 4.340 -0.011 0.000 0.215 78 L C 2.753 179.518 176.870 -0.176 0.000 1.074 78 L CA 2.378 57.150 54.840 -0.113 0.000 0.760 78 L CB -0.093 41.829 42.059 -0.227 0.000 0.889 78 L HN 0.466 nan 8.230 nan 0.000 0.433 79 T N -2.403 112.061 114.554 -0.149 0.000 3.033 79 T HA 0.045 4.388 4.350 -0.011 0.000 0.248 79 T C 0.665 175.350 174.700 -0.026 0.000 1.040 79 T CA 0.533 62.571 62.100 -0.104 0.000 1.133 79 T CB -0.139 68.669 68.868 -0.100 0.000 0.895 79 T HN 0.418 nan 8.240 nan 0.000 0.465 80 T N 2.254 116.799 114.554 -0.014 0.000 2.869 80 T HA 0.371 4.714 4.350 -0.011 0.000 0.295 80 T C 0.004 174.701 174.700 -0.004 0.000 0.987 80 T CA -0.635 61.466 62.100 0.003 0.000 1.109 80 T CB 1.550 70.430 68.868 0.020 0.000 0.932 80 T HN 0.244 nan 8.240 nan 0.000 0.518 81 E N 0.885 121.087 120.200 0.005 0.000 2.408 81 E HA 0.319 4.662 4.350 -0.011 0.000 0.259 81 E C 1.216 177.806 176.600 -0.016 0.000 1.110 81 E CA 0.780 57.182 56.400 0.004 0.000 0.929 81 E CB 0.264 29.969 29.700 0.009 0.000 0.971 81 E HN 1.091 nan 8.360 nan 0.000 0.438 82 G N 2.833 111.622 108.800 -0.019 0.000 2.160 82 G HA2 -0.248 3.706 3.960 -0.011 0.000 0.244 82 G HA3 -0.248 3.706 3.960 -0.011 0.000 0.244 82 G C 0.269 175.114 174.900 -0.091 0.000 1.022 82 G CA 0.482 45.550 45.100 -0.053 0.000 0.741 82 G HN 0.505 nan 8.290 nan 0.000 0.508 83 I N -3.564 116.944 120.570 -0.104 0.000 3.322 83 I HA 0.707 4.871 4.170 -0.011 0.000 0.296 83 I C 1.831 177.889 176.117 -0.099 0.000 1.101 83 I CA -0.738 60.397 61.300 -0.275 0.000 1.166 83 I CB 0.003 37.591 38.000 -0.687 0.000 1.475 83 I HN 0.059 nan 8.210 nan 0.000 0.665 84 F N -0.276 119.725 119.950 0.085 0.000 2.993 84 F HA -0.333 4.173 4.527 -0.035 0.000 0.323 84 F C 1.588 177.378 175.800 -0.016 0.000 0.708 84 F CA 1.852 59.883 58.000 0.051 0.000 1.007 84 F CB -1.533 37.550 39.000 0.138 0.000 1.432 84 F HN 0.740 nan 8.300 nan 0.000 0.336 85 R N -1.324 119.236 120.500 0.100 0.000 2.635 85 R HA 0.291 4.625 4.340 -0.011 0.000 0.241 85 R C 0.545 176.824 176.300 -0.036 0.000 0.941 85 R CA -0.211 55.911 56.100 0.037 0.000 1.014 85 R CB -0.016 30.313 30.300 0.047 0.000 1.517 85 R HN 0.039 nan 8.270 nan 0.000 0.594 86 R N 2.378 122.795 120.500 -0.139 0.000 2.522 86 R HA 0.138 4.471 4.340 -0.011 0.000 0.284 86 R C -0.488 175.721 176.300 -0.152 0.000 1.032 86 R CA 0.648 56.562 56.100 -0.311 0.000 1.049 86 R CB 0.678 30.509 30.300 -0.782 0.000 0.956 86 R HN 0.457 nan 8.270 nan 0.000 0.422 87 S N 2.355 118.034 115.700 -0.035 0.000 2.448 87 S HA 0.376 4.840 4.470 -0.011 0.000 0.279 87 S C 0.193 174.930 174.600 0.228 0.000 1.195 87 S CA -1.031 57.220 58.200 0.086 0.000 1.051 87 S CB 1.697 64.923 63.200 0.042 0.000 0.948 87 S HN 0.650 nan 8.310 nan 0.000 0.493 88 A N 3.382 126.349 122.820 0.246 0.000 2.425 88 A HA 0.326 4.640 4.320 -0.011 0.000 0.249 88 A C 0.710 178.310 177.584 0.026 0.000 1.084 88 A CA -0.612 51.482 52.037 0.094 0.000 0.781 88 A CB -0.233 18.779 19.000 0.020 0.000 1.019 88 A HN 0.945 nan 8.150 nan 0.000 0.490 89 N N 1.666 120.357 118.700 -0.016 0.000 2.386 89 N HA -0.069 4.664 4.740 -0.011 0.000 0.273 89 N C 1.287 176.778 175.510 -0.032 0.000 1.331 89 N CA 1.106 54.145 53.050 -0.019 0.000 0.891 89 N CB 0.533 39.004 38.487 -0.027 0.000 1.139 89 N HN 0.702 nan 8.380 nan 0.000 0.487 90 T N 1.621 116.163 114.554 -0.020 0.000 2.881 90 T HA -0.176 4.168 4.350 -0.011 0.000 0.270 90 T C 1.323 176.001 174.700 -0.036 0.000 1.068 90 T CA 1.377 63.460 62.100 -0.028 0.000 1.131 90 T CB -0.039 68.817 68.868 -0.019 0.000 0.871 90 T HN 0.504 nan 8.240 nan 0.000 0.479 91 Q N 0.678 120.462 119.800 -0.026 0.000 1.946 91 Q HA 0.083 4.416 4.340 -0.011 0.000 0.199 91 Q C 2.635 178.612 176.000 -0.038 0.000 0.979 91 Q CA 1.910 57.699 55.803 -0.024 0.000 0.834 91 Q CB -0.888 27.845 28.738 -0.009 0.000 0.899 91 Q HN 0.441 nan 8.270 nan 0.000 0.431 92 V N -0.087 119.803 119.914 -0.041 0.000 2.231 92 V HA -0.315 3.799 4.120 -0.011 0.000 0.250 92 V C 2.262 178.263 176.094 -0.154 0.000 1.058 92 V CA 1.924 64.168 62.300 -0.093 0.000 1.022 92 V CB -1.070 30.700 31.823 -0.088 0.000 0.640 92 V HN 0.218 nan 8.190 nan 0.000 0.445 93 V N -0.091 119.745 119.914 -0.130 0.000 2.277 93 V HA -0.347 3.767 4.120 -0.011 0.000 0.253 93 V C 2.573 178.580 176.094 -0.146 0.000 1.067 93 V CA 2.327 64.550 62.300 -0.129 0.000 1.047 93 V CB -0.883 30.884 31.823 -0.093 0.000 0.649 93 V HN 0.479 nan 8.190 nan 0.000 0.447 94 R N -0.767 119.664 120.500 -0.114 0.000 2.285 94 R HA -0.115 4.219 4.340 -0.011 0.000 0.213 94 R C 2.150 178.394 176.300 -0.092 0.000 1.068 94 R CA 0.921 56.956 56.100 -0.109 0.000 1.004 94 R CB -0.113 30.144 30.300 -0.072 0.000 0.873 94 R HN 0.671 nan 8.270 nan 0.000 0.467 95 E N -0.145 119.998 120.200 -0.096 0.000 2.057 95 E HA -0.065 4.279 4.350 -0.011 0.000 0.190 95 E C 1.964 178.513 176.600 -0.085 0.000 0.969 95 E CA 0.407 56.766 56.400 -0.069 0.000 0.812 95 E CB 0.310 29.985 29.700 -0.042 0.000 0.777 95 E HN -0.037 nan 8.360 nan 0.000 0.455 96 V N 1.538 121.352 119.914 -0.166 0.000 2.250 96 V HA -0.353 3.760 4.120 -0.011 0.000 0.250 96 V C 2.277 178.421 176.094 0.082 0.000 1.060 96 V CA 2.130 64.358 62.300 -0.120 0.000 1.030 96 V CB -0.643 31.149 31.823 -0.051 0.000 0.643 96 V HN 0.317 nan 8.190 nan 0.000 0.445 97 Q N -1.069 118.724 119.800 -0.012 0.000 2.291 97 Q HA -0.207 4.127 4.340 -0.011 0.000 0.205 97 Q C 2.322 178.381 176.000 0.097 0.000 0.970 97 Q CA 1.247 56.989 55.803 -0.102 0.000 0.876 97 Q CB -0.056 28.317 28.738 -0.608 0.000 0.935 97 Q HN 0.703 nan 8.270 nan 0.000 0.455 98 Q N -0.432 119.397 119.800 0.047 0.000 2.339 98 Q HA -0.021 4.313 4.340 -0.011 0.000 0.205 98 Q C 1.569 177.618 176.000 0.081 0.000 0.925 98 Q CA 0.467 56.306 55.803 0.059 0.000 0.898 98 Q CB 0.294 29.041 28.738 0.015 0.000 1.013 98 Q HN 0.079 nan 8.270 nan 0.000 0.504 99 K N -0.494 119.933 120.400 0.046 0.000 2.288 99 K HA -0.107 4.207 4.320 -0.011 0.000 0.201 99 K C 1.228 177.802 176.600 -0.044 0.000 1.048 99 K CA 0.809 57.080 56.287 -0.027 0.000 0.956 99 K CB 0.200 32.630 32.500 -0.117 0.000 0.746 99 K HN 0.128 nan 8.250 nan 0.000 0.461 100 Y N 1.173 121.550 120.300 0.128 0.000 2.176 100 Y HA -0.114 4.429 4.550 -0.010 0.000 0.291 100 Y C 1.961 177.937 175.900 0.126 0.000 1.122 100 Y CA 1.227 59.416 58.100 0.148 0.000 1.128 100 Y CB -0.236 38.386 38.460 0.271 0.000 1.005 100 Y HN 0.139 nan 8.280 nan 0.000 0.509 101 N N 0.270 119.168 118.700 0.331 0.000 2.192 101 N HA -0.194 4.539 4.740 -0.011 0.000 0.188 101 N C 1.624 177.217 175.510 0.138 0.000 1.013 101 N CA 1.902 55.084 53.050 0.220 0.000 0.863 101 N CB -0.576 38.037 38.487 0.210 0.000 0.990 101 N HN 0.496 nan 8.380 nan 0.000 0.430 102 M N -1.461 118.203 119.600 0.106 0.000 2.475 102 M HA 0.334 4.808 4.480 -0.011 0.000 0.261 102 M C 0.341 176.667 176.300 0.042 0.000 1.177 102 M CA 0.043 55.380 55.300 0.061 0.000 0.979 102 M CB 0.091 32.717 32.600 0.043 0.000 1.482 102 M HN -0.010 nan 8.290 nan 0.000 0.484 103 G N 2.879 111.714 108.800 0.060 0.000 2.363 103 G HA2 -0.194 3.760 3.960 -0.011 0.000 0.286 103 G HA3 -0.194 3.760 3.960 -0.011 0.000 0.286 103 G C -1.008 173.889 174.900 -0.005 0.000 0.975 103 G CA 0.316 45.440 45.100 0.040 0.000 1.309 103 G HN 0.604 nan 8.290 nan 0.000 0.491 104 L N 2.080 123.272 121.223 -0.051 0.000 2.388 104 L HA 0.798 5.131 4.340 -0.011 0.000 0.264 104 L C -2.055 174.718 176.870 -0.163 0.000 0.998 104 L CA -2.438 52.350 54.840 -0.087 0.000 0.817 104 L CB 2.100 44.118 42.059 -0.067 0.000 1.338 104 L HN 0.054 nan 8.230 nan 0.000 0.414 105 P HA 0.096 nan 4.420 nan 0.000 0.265 105 P C -1.082 176.088 177.300 -0.216 0.000 1.222 105 P CA 0.067 63.075 63.100 -0.152 0.000 0.767 105 P CB 0.624 32.265 31.700 -0.098 0.000 0.801 106 V N 2.286 122.011 119.914 -0.316 0.000 2.293 106 V HA 0.427 4.541 4.120 -0.011 0.000 0.275 106 V C 0.540 176.363 176.094 -0.453 0.000 1.021 106 V CA -0.092 61.948 62.300 -0.434 0.000 0.815 106 V CB 0.840 32.182 31.823 -0.801 0.000 1.025 106 V HN 0.676 nan 8.190 nan 0.000 0.448 107 D N 3.627 123.816 120.400 -0.352 0.000 2.471 107 D HA 0.591 5.225 4.640 -0.011 0.000 0.245 107 D C -0.080 176.057 176.300 -0.273 0.000 1.116 107 D CA -0.550 53.273 54.000 -0.294 0.000 0.853 107 D CB 1.048 41.768 40.800 -0.133 0.000 1.123 107 D HN 0.461 nan 8.370 nan 0.000 0.540 108 F N 0.430 120.383 119.950 0.005 0.000 2.707 108 F HA 0.295 4.820 4.527 -0.003 0.000 0.299 108 F C 2.047 177.737 175.800 -0.182 0.000 1.259 108 F CA 0.794 58.716 58.000 -0.131 0.000 1.437 108 F CB -0.313 38.341 39.000 -0.577 0.000 1.071 108 F HN 0.603 nan 8.300 nan 0.000 0.518 109 D N -0.109 120.310 120.400 0.031 0.000 2.449 109 D HA 0.021 4.655 4.640 -0.011 0.000 0.210 109 D C 1.751 178.014 176.300 -0.063 0.000 1.094 109 D CA 0.508 54.536 54.000 0.046 0.000 0.846 109 D CB -0.229 40.655 40.800 0.139 0.000 1.003 109 D HN 0.508 nan 8.370 nan 0.000 0.504 110 Q N -1.422 118.261 119.800 -0.196 0.000 2.384 110 Q HA 0.170 4.504 4.340 -0.011 0.000 0.207 110 Q C -0.451 175.276 176.000 -0.454 0.000 0.904 110 Q CA -0.083 55.501 55.803 -0.365 0.000 0.933 110 Q CB -0.161 28.257 28.738 -0.534 0.000 1.077 110 Q HN 0.490 nan 8.270 nan 0.000 0.522 111 Y N 1.186 121.455 120.300 -0.053 0.000 2.326 111 Y HA 0.306 4.852 4.550 -0.007 0.000 0.337 111 Y C -0.407 175.467 175.900 -0.043 0.000 1.023 111 Y CA -1.344 56.732 58.100 -0.040 0.000 1.143 111 Y CB 1.226 39.681 38.460 -0.007 0.000 1.183 111 Y HN 0.052 nan 8.280 nan 0.000 0.485 112 N N 2.350 121.117 118.700 0.112 0.000 3.324 112 N HA 0.312 5.046 4.740 -0.011 0.000 0.302 112 N C 0.659 176.177 175.510 0.014 0.000 1.360 112 N CA 0.459 53.533 53.050 0.041 0.000 1.190 112 N CB 0.173 38.675 38.487 0.025 0.000 1.462 112 N HN 0.935 nan 8.380 nan 0.000 0.532 113 E N 0.582 120.767 120.200 -0.025 0.000 2.655 113 E HA 0.158 4.501 4.350 -0.011 0.000 0.212 113 E C 0.911 177.299 176.600 -0.353 0.000 0.927 113 E CA 0.385 56.687 56.400 -0.163 0.000 1.406 113 E CB -0.455 29.166 29.700 -0.131 0.000 1.385 113 E HN 0.317 nan 8.360 nan 0.000 0.748 114 L N -0.365 120.744 121.223 -0.191 0.000 3.838 114 L HA -0.349 3.985 4.340 -0.011 0.000 0.053 114 L C 1.317 178.090 176.870 -0.161 0.000 4.244 114 L CA 2.261 57.018 54.840 -0.138 0.000 0.724 114 L CB -1.284 40.740 42.059 -0.059 0.000 3.466 114 L HN 0.798 nan 8.230 nan 0.000 0.932 115 H N 0.813 119.855 119.070 -0.048 0.000 2.708 115 H HA 0.151 4.703 4.556 -0.006 0.000 0.309 115 H C 1.516 176.788 175.328 -0.093 0.000 1.084 115 H CA 0.402 56.405 56.048 -0.075 0.000 1.165 115 H CB 0.132 29.861 29.762 -0.055 0.000 1.388 115 H HN 0.473 nan 8.280 nan 0.000 0.553 116 L N 1.853 122.933 121.223 -0.238 0.000 2.056 116 L HA 0.030 4.363 4.340 -0.011 0.000 0.207 116 L C -0.749 175.925 176.870 -0.327 0.000 1.078 116 L CA 1.116 55.820 54.840 -0.226 0.000 0.749 116 L CB -0.656 41.299 42.059 -0.173 0.000 0.901 116 L HN 0.229 nan 8.230 nan 0.000 0.433 117 P HA -0.060 nan 4.420 nan 0.000 0.217 117 P C 1.501 178.715 177.300 -0.143 0.000 1.154 117 P CA 1.752 64.448 63.100 -0.672 0.000 0.841 117 P CB -0.125 31.094 31.700 -0.801 0.000 0.788 118 A N 0.313 123.117 122.820 -0.027 0.000 1.851 118 A HA -0.190 4.123 4.320 -0.011 0.000 0.216 118 A C 2.373 180.101 177.584 0.240 0.000 1.195 118 A CA 2.651 54.812 52.037 0.207 0.000 0.622 118 A CB -2.009 16.966 19.000 -0.042 0.000 0.831 118 A HN 0.160 nan 8.150 nan 0.000 0.444 119 V N -1.099 118.895 119.914 0.132 0.000 2.324 119 V HA -0.247 3.867 4.120 -0.011 0.000 0.250 119 V C 2.125 178.311 176.094 0.154 0.000 1.060 119 V CA 2.305 64.679 62.300 0.123 0.000 1.042 119 V CB -0.869 31.001 31.823 0.079 0.000 0.650 119 V HN 0.385 nan 8.190 nan 0.000 0.450 120 I N 0.243 120.898 120.570 0.142 0.000 2.226 120 I HA -0.166 3.998 4.170 -0.011 0.000 0.245 120 I C 2.569 178.925 176.117 0.398 0.000 1.100 120 I CA 1.924 63.398 61.300 0.289 0.000 1.374 120 I CB -1.328 36.842 38.000 0.284 0.000 1.057 120 I HN 0.469 nan 8.210 nan 0.000 0.413 121 L N 1.095 122.490 121.223 0.286 0.000 1.970 121 L HA -0.284 4.050 4.340 -0.011 0.000 0.212 121 L C 2.588 179.683 176.870 0.374 0.000 1.071 121 L CA 1.906 56.937 54.840 0.318 0.000 0.751 121 L CB -0.382 41.896 42.059 0.366 0.000 0.889 121 L HN 0.234 nan 8.230 nan 0.000 0.432 122 K N -0.772 119.802 120.400 0.290 0.000 2.057 122 K HA -0.116 4.198 4.320 -0.011 0.000 0.206 122 K C 1.901 178.610 176.600 0.181 0.000 1.050 122 K CA 1.798 58.174 56.287 0.149 0.000 0.935 122 K CB -0.656 31.828 32.500 -0.027 0.000 0.715 122 K HN 0.366 nan 8.250 nan 0.000 0.439 123 T N 1.946 116.635 114.554 0.225 0.000 2.570 123 T HA -0.228 4.116 4.350 -0.011 0.000 0.266 123 T C 1.500 176.424 174.700 0.373 0.000 1.071 123 T CA 1.769 64.010 62.100 0.236 0.000 1.172 123 T CB -0.551 68.421 68.868 0.173 0.000 0.864 123 T HN 0.193 nan 8.240 nan 0.000 0.421 124 F N 1.717 121.918 119.950 0.419 0.000 2.032 124 F HA -0.233 4.284 4.527 -0.016 0.000 0.297 124 F C 2.170 178.069 175.800 0.165 0.000 1.125 124 F CA 1.492 59.639 58.000 0.244 0.000 1.202 124 F CB -0.806 38.143 39.000 -0.085 0.000 0.958 124 F HN 0.072 nan 8.300 nan 0.000 0.491 125 L N -0.136 121.219 121.223 0.219 0.000 2.051 125 L HA -0.320 4.013 4.340 -0.011 0.000 0.214 125 L C 2.651 179.625 176.870 0.174 0.000 1.076 125 L CA 1.938 56.864 54.840 0.142 0.000 0.758 125 L CB -0.677 41.533 42.059 0.252 0.000 0.890 125 L HN 0.197 nan 8.230 nan 0.000 0.433 126 R N -0.099 120.506 120.500 0.175 0.000 2.148 126 R HA -0.122 4.211 4.340 -0.011 0.000 0.227 126 R C 1.189 177.526 176.300 0.061 0.000 1.103 126 R CA 0.887 57.055 56.100 0.113 0.000 0.983 126 R CB -0.147 30.128 30.300 -0.042 0.000 0.874 126 R HN 0.488 nan 8.270 nan 0.000 0.451 127 E N 0.751 120.976 120.200 0.041 0.000 2.394 127 E HA 0.105 4.448 4.350 -0.011 0.000 0.191 127 E C -0.587 175.974 176.600 -0.064 0.000 1.044 127 E CA -0.157 56.243 56.400 -0.000 0.000 0.939 127 E CB 0.278 30.025 29.700 0.078 0.000 1.089 127 E HN 0.193 nan 8.360 nan 0.000 0.456 128 L N 1.302 122.513 121.223 -0.020 0.000 2.276 128 L HA 0.207 4.541 4.340 -0.011 0.000 0.286 128 L C -1.496 175.436 176.870 0.104 0.000 1.061 128 L CA -1.952 52.852 54.840 -0.058 0.000 0.807 128 L CB 0.637 42.614 42.059 -0.136 0.000 1.177 128 L HN -0.147 nan 8.230 nan 0.000 0.429 129 P HA -0.273 nan 4.420 nan 0.000 0.218 129 P C 0.152 177.581 177.300 0.215 0.000 1.132 129 P CA 1.449 64.622 63.100 0.123 0.000 0.968 129 P CB 0.167 31.902 31.700 0.060 0.000 0.783 130 E N -0.243 120.017 120.200 0.100 0.000 2.242 130 E HA 0.261 4.605 4.350 -0.011 0.000 0.275 130 E C -2.407 173.943 176.600 -0.417 0.000 1.002 130 E CA -2.850 53.493 56.400 -0.096 0.000 0.841 130 E CB 0.987 30.660 29.700 -0.046 0.000 1.109 130 E HN -0.027 nan 8.360 nan 0.000 0.394 131 P HA -0.047 nan 4.420 nan 0.000 0.272 131 P C 0.682 177.597 177.300 -0.642 0.000 1.223 131 P CA -0.258 62.117 63.100 -1.208 0.000 0.784 131 P CB 0.697 31.149 31.700 -2.081 0.000 0.923 132 L N 3.774 124.749 121.223 -0.413 0.000 1.978 132 L HA -0.255 4.079 4.340 -0.011 0.000 0.218 132 L C 2.507 179.259 176.870 -0.196 0.000 1.075 132 L CA 2.749 57.467 54.840 -0.204 0.000 0.767 132 L CB -1.747 40.264 42.059 -0.079 0.000 0.890 132 L HN 0.272 nan 8.230 nan 0.000 0.434 133 L N -1.265 119.823 121.223 -0.226 0.000 2.633 133 L HA 0.318 4.652 4.340 -0.011 0.000 0.235 133 L C 1.258 177.985 176.870 -0.239 0.000 1.163 133 L CA 1.527 56.256 54.840 -0.186 0.000 0.859 133 L CB -2.738 39.215 42.059 -0.178 0.000 0.973 133 L HN 1.078 nan 8.230 nan 0.000 0.451 134 T N -4.378 109.969 114.554 -0.345 0.000 0.541 134 T HA -0.119 4.224 4.350 -0.011 0.000 0.774 134 T C 0.296 174.809 174.700 -0.313 0.000 0.992 134 T CA 0.221 62.135 62.100 -0.309 0.000 4.077 134 T CB -1.743 67.049 68.868 -0.127 0.000 2.303 134 T HN 0.698 nan 8.240 nan 0.000 0.398 135 F N 1.114 120.991 119.950 -0.122 0.000 2.134 135 F HA -0.016 4.505 4.527 -0.009 0.000 0.299 135 F C 2.464 178.252 175.800 -0.020 0.000 1.097 135 F CA 1.907 59.855 58.000 -0.087 0.000 1.264 135 F CB -0.126 38.813 39.000 -0.101 0.000 1.001 135 F HN 0.815 nan 8.300 nan 0.000 0.479 136 D N -0.071 120.405 120.400 0.126 0.000 2.228 136 D HA -0.179 4.455 4.640 -0.011 0.000 0.203 136 D C 2.071 178.402 176.300 0.051 0.000 0.988 136 D CA 1.138 55.184 54.000 0.077 0.000 0.864 136 D CB -0.243 40.579 40.800 0.037 0.000 0.928 136 D HN 0.254 nan 8.370 nan 0.000 0.469 137 L N -0.451 120.774 121.223 0.002 0.000 2.592 137 L HA 0.028 4.361 4.340 -0.011 0.000 0.227 137 L C 1.698 178.529 176.870 -0.065 0.000 1.127 137 L CA 0.100 54.894 54.840 -0.077 0.000 0.884 137 L CB -0.142 41.794 42.059 -0.205 0.000 1.065 137 L HN -0.064 nan 8.230 nan 0.000 0.457 138 Y N 1.665 121.921 120.300 -0.073 0.000 2.040 138 Y HA -0.274 4.268 4.550 -0.014 0.000 0.275 138 Y C -0.426 175.463 175.900 -0.019 0.000 1.171 138 Y CA 2.531 60.609 58.100 -0.037 0.000 1.123 138 Y CB -1.311 37.172 38.460 0.038 0.000 0.963 138 Y HN 0.226 nan 8.280 nan 0.000 0.493 139 P HA -0.187 nan 4.420 nan 0.000 0.217 139 P C 1.527 178.822 177.300 -0.009 0.000 1.150 139 P CA 2.129 65.253 63.100 0.039 0.000 0.832 139 P CB -0.295 31.460 31.700 0.091 0.000 0.787 140 H N 0.050 119.079 119.070 -0.069 0.000 2.326 140 H HA -0.032 4.517 4.556 -0.012 0.000 0.301 140 H C 1.622 176.887 175.328 -0.105 0.000 1.081 140 H CA 1.368 57.381 56.048 -0.058 0.000 1.334 140 H CB -0.424 29.305 29.762 -0.055 0.000 1.385 140 H HN -0.128 nan 8.280 nan 0.000 0.504 141 V N 0.501 120.299 119.914 -0.193 0.000 2.667 141 V HA -0.133 3.981 4.120 -0.011 0.000 0.252 141 V C 2.799 178.760 176.094 -0.220 0.000 1.065 141 V CA 1.096 63.191 62.300 -0.342 0.000 1.083 141 V CB -0.208 31.217 31.823 -0.663 0.000 0.692 141 V HN 0.225 nan 8.190 nan 0.000 0.468 142 V N 0.541 120.291 119.914 -0.273 0.000 2.407 142 V HA 0.016 4.130 4.120 -0.011 0.000 0.245 142 V C 2.212 178.241 176.094 -0.108 0.000 1.041 142 V CA 1.981 64.151 62.300 -0.217 0.000 1.040 142 V CB -0.083 31.543 31.823 -0.328 0.000 0.671 142 V HN 0.571 nan 8.190 nan 0.000 0.455 143 G N -1.933 106.806 108.800 -0.102 0.000 3.141 143 G HA2 -0.118 3.835 3.960 -0.011 0.000 0.218 143 G HA3 -0.118 3.835 3.960 -0.011 0.000 0.218 143 G C 1.174 176.011 174.900 -0.105 0.000 1.170 143 G CA 0.049 45.099 45.100 -0.084 0.000 0.769 143 G HN 0.449 nan 8.290 nan 0.000 0.546 144 F N 1.216 120.998 119.950 -0.279 0.000 2.120 144 F HA -0.035 4.485 4.527 -0.012 0.000 0.300 144 F C 1.795 177.445 175.800 -0.250 0.000 1.095 144 F CA 1.102 58.893 58.000 -0.348 0.000 1.249 144 F CB 0.064 38.867 39.000 -0.328 0.000 0.995 144 F HN 0.046 nan 8.300 nan 0.000 0.480 145 L N 0.214 121.235 121.223 -0.336 0.000 2.779 145 L HA 0.063 4.397 4.340 -0.011 0.000 0.239 145 L C 0.954 177.678 176.870 -0.244 0.000 1.245 145 L CA 0.394 55.028 54.840 -0.344 0.000 1.064 145 L CB -0.845 41.110 42.059 -0.173 0.000 1.350 145 L HN 0.266 nan 8.230 nan 0.000 0.455 146 N N -0.914 117.639 118.700 -0.245 0.000 2.218 146 N HA 0.186 4.919 4.740 -0.011 0.000 0.224 146 N C 0.465 175.881 175.510 -0.156 0.000 1.248 146 N CA -0.276 52.679 53.050 -0.157 0.000 0.875 146 N CB 1.314 39.736 38.487 -0.108 0.000 1.165 146 N HN 0.198 nan 8.380 nan 0.000 0.485 147 I N 1.625 122.070 120.570 -0.209 0.000 2.395 147 I HA 0.160 4.324 4.170 -0.011 0.000 0.289 147 I C -0.474 175.528 176.117 -0.191 0.000 1.023 147 I CA -0.605 60.596 61.300 -0.165 0.000 1.350 147 I CB 0.583 38.507 38.000 -0.126 0.000 1.409 147 I HN -0.006 nan 8.210 nan 0.000 0.507 148 D N 6.154 126.484 120.400 -0.117 0.000 2.515 148 D HA -0.142 4.492 4.640 -0.011 0.000 0.230 148 D C 0.893 177.124 176.300 -0.116 0.000 1.181 148 D CA 0.388 54.329 54.000 -0.098 0.000 0.875 148 D CB 0.642 41.411 40.800 -0.052 0.000 1.213 148 D HN 0.693 nan 8.370 nan 0.000 0.478 149 E N 0.879 121.023 120.200 -0.093 0.000 2.110 149 E HA -0.218 4.126 4.350 -0.011 0.000 0.193 149 E C 1.767 178.366 176.600 -0.002 0.000 0.988 149 E CA 1.429 57.792 56.400 -0.062 0.000 0.804 149 E CB 0.117 29.800 29.700 -0.029 0.000 0.745 149 E HN 0.473 nan 8.360 nan 0.000 0.458 150 S N 0.283 115.985 115.700 0.004 0.000 2.402 150 S HA -0.156 4.308 4.470 -0.011 0.000 0.229 150 S C 1.712 176.335 174.600 0.038 0.000 1.021 150 S CA 1.010 59.226 58.200 0.027 0.000 0.974 150 S CB -0.231 62.980 63.200 0.019 0.000 0.800 150 S HN 0.341 nan 8.310 nan 0.000 0.484 151 Q N 0.060 119.873 119.800 0.021 0.000 2.320 151 Q HA 0.265 4.599 4.340 -0.011 0.000 0.201 151 Q C 1.800 177.842 176.000 0.070 0.000 0.910 151 Q CA -0.212 55.615 55.803 0.039 0.000 0.946 151 Q CB -0.001 28.751 28.738 0.023 0.000 1.062 151 Q HN 0.544 nan 8.270 nan 0.000 0.503 152 R N 0.384 120.927 120.500 0.072 0.000 2.093 152 R HA -0.004 4.330 4.340 -0.011 0.000 0.224 152 R C 2.031 178.519 176.300 0.313 0.000 1.101 152 R CA 0.805 56.986 56.100 0.135 0.000 0.979 152 R CB 0.060 30.313 30.300 -0.077 0.000 0.877 152 R HN 0.085 nan 8.270 nan 0.000 0.441 153 V N 1.814 121.902 119.914 0.289 0.000 2.407 153 V HA -0.093 4.020 4.120 -0.011 0.000 0.245 153 V C -1.051 175.140 176.094 0.162 0.000 1.041 153 V CA 1.498 63.958 62.300 0.266 0.000 1.040 153 V CB -0.773 31.168 31.823 0.195 0.000 0.671 153 V HN 0.215 nan 8.190 nan 0.000 0.455 154 P HA -0.137 nan 4.420 nan 0.000 0.216 154 P C 1.641 178.997 177.300 0.093 0.000 1.153 154 P CA 2.143 65.293 63.100 0.084 0.000 0.848 154 P CB -0.131 31.608 31.700 0.066 0.000 0.787 155 A N -0.545 122.362 122.820 0.144 0.000 1.978 155 A HA -0.149 4.165 4.320 -0.011 0.000 0.220 155 A C 2.232 179.891 177.584 0.126 0.000 1.170 155 A CA 2.463 54.608 52.037 0.180 0.000 0.636 155 A CB -1.773 17.387 19.000 0.266 0.000 0.810 155 A HN 0.230 nan 8.150 nan 0.000 0.448 156 T N -0.167 114.469 114.554 0.136 0.000 2.939 156 T HA 0.109 4.453 4.350 -0.011 0.000 0.254 156 T C 1.832 176.499 174.700 -0.055 0.000 1.041 156 T CA 0.796 62.883 62.100 -0.022 0.000 1.142 156 T CB -0.294 68.650 68.868 0.127 0.000 0.874 156 T HN 0.313 nan 8.240 nan 0.000 0.452 157 L N 1.180 122.397 121.223 -0.010 0.000 1.997 157 L HA -0.258 4.075 4.340 -0.011 0.000 0.216 157 L C 2.909 179.752 176.870 -0.045 0.000 1.074 157 L CA 1.747 56.560 54.840 -0.045 0.000 0.763 157 L CB -0.677 41.371 42.059 -0.018 0.000 0.890 157 L HN 0.351 nan 8.230 nan 0.000 0.434 158 Q N -1.228 118.558 119.800 -0.023 0.000 2.181 158 Q HA -0.199 4.134 4.340 -0.011 0.000 0.205 158 Q C 2.138 178.114 176.000 -0.040 0.000 0.980 158 Q CA 1.310 57.100 55.803 -0.021 0.000 0.862 158 Q CB -0.074 28.668 28.738 0.005 0.000 0.905 158 Q HN 0.357 nan 8.270 nan 0.000 0.429 159 V N 0.127 119.990 119.914 -0.085 0.000 3.471 159 V HA -0.015 4.098 4.120 -0.011 0.000 0.258 159 V C 1.536 177.583 176.094 -0.079 0.000 1.192 159 V CA 0.493 62.723 62.300 -0.116 0.000 1.116 159 V CB 0.165 31.836 31.823 -0.253 0.000 0.792 159 V HN 0.298 nan 8.190 nan 0.000 0.459 160 L N 0.202 121.393 121.223 -0.053 0.000 2.418 160 L HA -0.066 4.268 4.340 -0.011 0.000 0.218 160 L C 2.536 179.463 176.870 0.095 0.000 1.125 160 L CA 1.159 56.027 54.840 0.046 0.000 0.835 160 L CB -0.340 41.717 42.059 -0.004 0.000 0.953 160 L HN 0.478 nan 8.230 nan 0.000 0.454 161 Q N -0.264 119.535 119.800 -0.002 0.000 2.083 161 Q HA -0.176 4.158 4.340 -0.011 0.000 0.198 161 Q C 1.751 177.740 176.000 -0.018 0.000 0.969 161 Q CA 1.918 57.694 55.803 -0.045 0.000 0.838 161 Q CB -0.428 28.275 28.738 -0.059 0.000 0.900 161 Q HN 0.229 nan 8.270 nan 0.000 0.436 162 T N 1.624 116.174 114.554 -0.007 0.000 2.929 162 T HA 0.049 4.393 4.350 -0.011 0.000 0.271 162 T C 0.746 175.456 174.700 0.016 0.000 1.085 162 T CA 0.337 62.437 62.100 -0.001 0.000 1.125 162 T CB -0.228 68.636 68.868 -0.007 0.000 0.874 162 T HN 0.188 nan 8.240 nan 0.000 0.494 163 L N 2.559 123.808 121.223 0.043 0.000 2.455 163 L HA 0.187 4.521 4.340 -0.011 0.000 0.272 163 L C -1.822 175.089 176.870 0.069 0.000 1.174 163 L CA -1.967 52.917 54.840 0.072 0.000 0.869 163 L CB 0.202 42.349 42.059 0.147 0.000 1.130 163 L HN 0.009 nan 8.230 nan 0.000 0.474 164 P HA -0.097 nan 4.420 nan 0.000 0.271 164 P C 0.385 177.732 177.300 0.077 0.000 1.228 164 P CA -0.117 63.013 63.100 0.048 0.000 0.797 164 P CB 0.601 32.327 31.700 0.043 0.000 0.914 165 E N 0.320 120.553 120.200 0.055 0.000 2.150 165 E HA -0.184 4.160 4.350 -0.011 0.000 0.193 165 E C 1.490 178.163 176.600 0.122 0.000 0.985 165 E CA 1.461 57.902 56.400 0.068 0.000 0.814 165 E CB -0.483 29.236 29.700 0.031 0.000 0.752 165 E HN 0.321 nan 8.360 nan 0.000 0.466 166 E N 0.420 120.678 120.200 0.096 0.000 2.013 166 E HA -0.179 4.165 4.350 -0.011 0.000 0.202 166 E C 1.876 178.536 176.600 0.099 0.000 1.018 166 E CA 1.852 58.301 56.400 0.082 0.000 0.834 166 E CB -0.575 29.161 29.700 0.061 0.000 0.770 166 E HN 0.333 nan 8.360 nan 0.000 0.459 167 N N -0.970 117.788 118.700 0.097 0.000 2.069 167 N HA -0.200 4.534 4.740 -0.011 0.000 0.191 167 N C 1.715 177.311 175.510 0.144 0.000 1.031 167 N CA 1.279 54.383 53.050 0.091 0.000 0.852 167 N CB -0.322 38.196 38.487 0.053 0.000 1.018 167 N HN 0.153 nan 8.380 nan 0.000 0.423 168 Y N 1.521 121.877 120.300 0.093 0.000 2.128 168 Y HA -0.227 4.318 4.550 -0.007 0.000 0.284 168 Y C 2.150 178.143 175.900 0.156 0.000 1.154 168 Y CA 1.498 59.695 58.100 0.161 0.000 1.149 168 Y CB -0.093 38.455 38.460 0.147 0.000 0.976 168 Y HN 0.064 nan 8.280 nan 0.000 0.505 169 Q N -0.467 119.521 119.800 0.313 0.000 2.079 169 Q HA -0.123 4.211 4.340 -0.011 0.000 0.200 169 Q C 2.591 178.665 176.000 0.122 0.000 0.974 169 Q CA 1.479 57.417 55.803 0.225 0.000 0.840 169 Q CB -1.106 27.726 28.738 0.157 0.000 0.898 169 Q HN 0.437 nan 8.270 nan 0.000 0.430 170 V N 1.181 121.152 119.914 0.094 0.000 2.255 170 V HA -0.241 3.872 4.120 -0.011 0.000 0.247 170 V C 2.311 178.460 176.094 0.092 0.000 1.051 170 V CA 1.411 63.781 62.300 0.117 0.000 1.018 170 V CB -0.644 31.247 31.823 0.112 0.000 0.641 170 V HN 0.264 nan 8.190 nan 0.000 0.445 171 L N 0.380 121.601 121.223 -0.002 0.000 1.978 171 L HA -0.254 4.080 4.340 -0.011 0.000 0.218 171 L C 2.636 179.258 176.870 -0.414 0.000 1.075 171 L CA 2.704 57.449 54.840 -0.157 0.000 0.767 171 L CB -1.290 40.713 42.059 -0.094 0.000 0.890 171 L HN 0.389 nan 8.230 nan 0.000 0.434 172 R N -1.589 118.637 120.500 -0.456 0.000 2.080 172 R HA -0.256 4.078 4.340 -0.011 0.000 0.236 172 R C 2.436 178.593 176.300 -0.239 0.000 1.137 172 R CA 2.082 57.850 56.100 -0.554 0.000 0.943 172 R CB -0.761 29.478 30.300 -0.103 0.000 0.846 172 R HN 0.291 nan 8.270 nan 0.000 0.431 173 F N 1.050 120.894 119.950 -0.176 0.000 2.011 173 F HA -0.257 4.263 4.527 -0.012 0.000 0.296 173 F C 2.046 177.800 175.800 -0.076 0.000 1.144 173 F CA 2.014 59.964 58.000 -0.083 0.000 1.185 173 F CB -0.663 38.321 39.000 -0.027 0.000 0.961 173 F HN 0.143 nan 8.300 nan 0.000 0.485 174 L N 0.044 121.310 121.223 0.071 0.000 2.131 174 L HA -0.181 4.153 4.340 -0.011 0.000 0.210 174 L C 2.180 178.923 176.870 -0.212 0.000 1.092 174 L CA 2.351 57.185 54.840 -0.009 0.000 0.759 174 L CB -0.982 41.118 42.059 0.068 0.000 0.903 174 L HN 0.296 nan 8.230 nan 0.000 0.435 175 T N -0.361 114.006 114.554 -0.311 0.000 2.708 175 T HA -0.145 4.199 4.350 -0.011 0.000 0.266 175 T C 1.959 176.449 174.700 -0.349 0.000 1.037 175 T CA 1.249 63.096 62.100 -0.422 0.000 1.146 175 T CB -0.653 67.806 68.868 -0.682 0.000 0.865 175 T HN 0.517 nan 8.240 nan 0.000 0.435 176 A N 1.695 124.330 122.820 -0.308 0.000 1.883 176 A HA -0.078 4.236 4.320 -0.011 0.000 0.217 176 A C 2.048 179.540 177.584 -0.152 0.000 1.186 176 A CA 1.736 53.647 52.037 -0.209 0.000 0.624 176 A CB -1.084 17.813 19.000 -0.172 0.000 0.822 176 A HN 0.474 nan 8.150 nan 0.000 0.444 177 F N 0.920 120.673 119.950 -0.328 0.000 2.095 177 F HA -0.138 4.383 4.527 -0.009 0.000 0.298 177 F C 1.782 177.464 175.800 -0.198 0.000 1.104 177 F CA 1.744 59.583 58.000 -0.268 0.000 1.232 177 F CB -0.570 38.238 39.000 -0.320 0.000 0.987 177 F HN 0.136 nan 8.300 nan 0.000 0.475 178 L N -0.262 120.572 121.223 -0.648 0.000 2.201 178 L HA -0.170 4.164 4.340 -0.011 0.000 0.212 178 L C 2.243 178.889 176.870 -0.373 0.000 1.105 178 L CA 0.731 55.162 54.840 -0.681 0.000 0.775 178 L CB -0.862 40.714 42.059 -0.805 0.000 0.913 178 L HN 0.049 nan 8.230 nan 0.000 0.440 179 V N 0.188 119.939 119.914 -0.271 0.000 2.626 179 V HA -0.258 3.855 4.120 -0.011 0.000 0.252 179 V C 2.469 178.497 176.094 -0.110 0.000 1.067 179 V CA 1.839 64.035 62.300 -0.174 0.000 1.081 179 V CB -0.683 31.048 31.823 -0.154 0.000 0.686 179 V HN 0.634 nan 8.190 nan 0.000 0.468 180 Q N 0.056 119.810 119.800 -0.078 0.000 2.311 180 Q HA -0.042 4.292 4.340 -0.011 0.000 0.203 180 Q C 2.034 178.114 176.000 0.134 0.000 0.954 180 Q CA 1.482 57.304 55.803 0.032 0.000 0.885 180 Q CB -0.070 28.706 28.738 0.063 0.000 0.963 180 Q HN 0.567 nan 8.270 nan 0.000 0.471 181 I N 0.719 121.301 120.570 0.019 0.000 2.296 181 I HA -0.157 4.006 4.170 -0.011 0.000 0.242 181 I C 2.564 178.725 176.117 0.073 0.000 1.087 181 I CA 1.019 62.360 61.300 0.069 0.000 1.393 181 I CB -0.878 37.122 38.000 -0.000 0.000 1.093 181 I HN 0.348 nan 8.210 nan 0.000 0.421 182 S N 1.760 117.444 115.700 -0.027 0.000 2.400 182 S HA -0.288 4.176 4.470 -0.011 0.000 0.234 182 S C 2.162 176.720 174.600 -0.071 0.000 1.049 182 S CA 1.803 59.973 58.200 -0.051 0.000 1.039 182 S CB -0.332 62.813 63.200 -0.091 0.000 0.856 182 S HN 0.482 nan 8.310 nan 0.000 0.465 183 A N -0.141 122.608 122.820 -0.118 0.000 2.076 183 A HA -0.031 4.282 4.320 -0.011 0.000 0.220 183 A C 1.221 178.532 177.584 -0.455 0.000 1.160 183 A CA 1.589 53.453 52.037 -0.289 0.000 0.653 183 A CB -0.637 18.136 19.000 -0.379 0.000 0.801 183 A HN 0.843 nan 8.150 nan 0.000 0.455 184 H N -1.247 117.810 119.070 -0.022 0.000 2.505 184 H HA 0.215 4.764 4.556 -0.013 0.000 0.260 184 H C 1.413 176.738 175.328 -0.006 0.000 1.168 184 H CA 0.372 56.412 56.048 -0.012 0.000 0.945 184 H CB 0.490 30.248 29.762 -0.007 0.000 1.800 184 H HN 0.482 nan 8.280 nan 0.000 0.586 185 S N -0.995 114.726 115.700 0.035 0.000 2.522 185 S HA -0.112 4.352 4.470 -0.011 0.000 0.227 185 S C 1.393 176.010 174.600 0.029 0.000 0.986 185 S CA 0.503 58.722 58.200 0.032 0.000 0.929 185 S CB 0.228 63.433 63.200 0.007 0.000 0.769 185 S HN 0.420 nan 8.310 nan 0.000 0.529 186 D N 2.150 122.566 120.400 0.025 0.000 2.178 186 D HA -0.119 4.514 4.640 -0.011 0.000 0.201 186 D C 2.239 178.558 176.300 0.033 0.000 0.980 186 D CA 1.345 55.358 54.000 0.023 0.000 0.842 186 D CB 0.032 40.841 40.800 0.015 0.000 0.948 186 D HN 0.720 nan 8.370 nan 0.000 0.472 187 Q N 1.361 121.191 119.800 0.050 0.000 2.050 187 Q HA -0.077 4.256 4.340 -0.011 0.000 0.200 187 Q C 1.749 177.772 176.000 0.039 0.000 0.988 187 Q CA 0.765 56.594 55.803 0.045 0.000 0.845 187 Q CB -1.089 27.680 28.738 0.051 0.000 0.917 187 Q HN 0.183 nan 8.270 nan 0.000 0.481 188 N N 0.621 119.349 118.700 0.048 0.000 2.381 188 N HA -0.128 4.605 4.740 -0.011 0.000 0.182 188 N C 0.558 176.097 175.510 0.048 0.000 1.025 188 N CA 1.226 54.301 53.050 0.042 0.000 0.888 188 N CB 0.075 38.587 38.487 0.042 0.000 0.965 188 N HN 0.367 nan 8.380 nan 0.000 0.438 189 K N -2.618 117.811 120.400 0.048 0.000 3.615 189 K HA -0.113 4.201 4.320 -0.011 0.000 0.264 189 K C -0.713 175.917 176.600 0.050 0.000 1.090 189 K CA 0.943 57.256 56.287 0.043 0.000 1.058 189 K CB -1.264 31.259 32.500 0.039 0.000 1.304 189 K HN 0.226 nan 8.250 nan 0.000 0.513 190 M N 2.622 122.264 119.600 0.070 0.000 3.070 190 M HA 0.078 4.552 4.480 -0.011 0.000 0.275 190 M C 0.453 176.777 176.300 0.040 0.000 1.510 190 M CA 1.025 56.377 55.300 0.086 0.000 1.608 190 M CB -0.788 31.904 32.600 0.154 0.000 1.266 190 M HN -0.028 nan 8.290 nan 0.000 0.514 191 T N 1.515 116.085 114.554 0.026 0.000 2.754 191 T HA 0.189 4.533 4.350 -0.011 0.000 0.286 191 T C 1.713 176.407 174.700 -0.009 0.000 0.997 191 T CA -0.525 61.575 62.100 0.000 0.000 0.982 191 T CB 0.659 69.530 68.868 0.004 0.000 1.027 191 T HN 0.504 nan 8.240 nan 0.000 0.529 192 N N 0.998 119.680 118.700 -0.029 0.000 2.149 192 N HA -0.143 4.591 4.740 -0.011 0.000 0.188 192 N C 2.234 177.741 175.510 -0.004 0.000 1.019 192 N CA 1.850 54.874 53.050 -0.043 0.000 0.857 192 N CB -0.680 37.771 38.487 -0.060 0.000 0.997 192 N HN 0.790 nan 8.380 nan 0.000 0.426 193 T N 0.238 114.801 114.554 0.015 0.000 2.595 193 T HA -0.149 4.194 4.350 -0.011 0.000 0.264 193 T C 1.705 176.432 174.700 0.045 0.000 1.058 193 T CA 1.152 63.273 62.100 0.035 0.000 1.166 193 T CB -0.656 68.232 68.868 0.034 0.000 0.863 193 T HN 0.146 nan 8.240 nan 0.000 0.415 194 N N 1.225 119.951 118.700 0.045 0.000 2.091 194 N HA -0.086 4.647 4.740 -0.011 0.000 0.193 194 N C 2.036 177.598 175.510 0.086 0.000 1.021 194 N CA 1.726 54.813 53.050 0.062 0.000 0.862 194 N CB -0.365 38.159 38.487 0.061 0.000 1.018 194 N HN 0.432 nan 8.380 nan 0.000 0.429 195 L N 0.764 122.036 121.223 0.081 0.000 2.027 195 L HA -0.093 4.240 4.340 -0.011 0.000 0.206 195 L C 2.593 179.567 176.870 0.172 0.000 1.074 195 L CA 0.876 55.785 54.840 0.116 0.000 0.745 195 L CB -0.485 41.544 42.059 -0.049 0.000 0.898 195 L HN 0.109 nan 8.230 nan 0.000 0.433 196 A N 0.065 122.942 122.820 0.096 0.000 1.986 196 A HA -0.166 4.148 4.320 -0.011 0.000 0.220 196 A C 2.090 179.741 177.584 0.112 0.000 1.171 196 A CA 1.928 54.032 52.037 0.113 0.000 0.640 196 A CB -0.879 18.172 19.000 0.084 0.000 0.811 196 A HN 0.329 nan 8.150 nan 0.000 0.451 197 V N -2.262 117.705 119.914 0.088 0.000 3.305 197 V HA -0.032 4.082 4.120 -0.011 0.000 0.269 197 V C 1.791 177.910 176.094 0.042 0.000 1.157 197 V CA 1.323 63.663 62.300 0.066 0.000 1.157 197 V CB -0.545 31.311 31.823 0.055 0.000 0.772 197 V HN 0.244 nan 8.190 nan 0.000 0.498 198 V N -1.922 118.017 119.914 0.041 0.000 3.570 198 V HA 0.274 4.388 4.120 -0.011 0.000 0.257 198 V C 1.645 177.539 176.094 -0.332 0.000 1.272 198 V CA 0.888 63.126 62.300 -0.103 0.000 1.079 198 V CB 0.279 32.063 31.823 -0.065 0.000 0.829 198 V HN 0.463 nan 8.190 nan 0.000 0.454 199 F N 0.454 120.365 119.950 -0.066 0.000 2.653 199 F HA 0.331 4.882 4.527 0.041 0.000 0.288 199 F C 2.256 178.063 175.800 0.012 0.000 1.121 199 F CA 0.853 58.812 58.000 -0.069 0.000 1.384 199 F CB -0.328 38.581 39.000 -0.152 0.000 1.115 199 F HN 0.148 nan 8.300 nan 0.000 0.599 200 G N 1.952 110.848 108.800 0.160 0.000 2.459 200 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.217 200 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.217 200 G C -0.548 174.434 174.900 0.137 0.000 1.183 200 G CA 0.903 46.093 45.100 0.150 0.000 0.776 200 G HN 0.183 nan 8.290 nan 0.000 0.552 201 P HA -0.127 nan 4.420 nan 0.000 0.216 201 P C 1.253 178.703 177.300 0.249 0.000 1.150 201 P CA 1.094 64.276 63.100 0.138 0.000 0.837 201 P CB -0.099 31.640 31.700 0.064 0.000 0.786 202 N N 0.024 118.836 118.700 0.187 0.000 2.120 202 N HA -0.109 4.625 4.740 -0.011 0.000 0.188 202 N C 1.845 177.507 175.510 0.254 0.000 1.024 202 N CA 0.679 53.871 53.050 0.237 0.000 0.852 202 N CB -1.036 37.489 38.487 0.064 0.000 1.003 202 N HN 0.125 nan 8.380 nan 0.000 0.424 203 L N 0.088 121.406 121.223 0.159 0.000 2.005 203 L HA 0.059 4.392 4.340 -0.011 0.000 0.207 203 L C 0.302 177.075 176.870 -0.163 0.000 1.072 203 L CA 1.210 56.076 54.840 0.043 0.000 0.744 203 L CB -0.252 41.868 42.059 0.103 0.000 0.895 203 L HN 0.104 nan 8.230 nan 0.000 0.433 204 L N -1.215 119.961 121.223 -0.078 0.000 2.465 204 L HA 0.439 4.772 4.340 -0.011 0.000 0.257 204 L C -1.588 175.357 176.870 0.125 0.000 0.988 204 L CA -0.421 54.286 54.840 -0.221 0.000 0.827 204 L CB 2.066 44.021 42.059 -0.174 0.000 1.397 204 L HN 0.258 nan 8.230 nan 0.000 0.410 205 W N 2.906 124.228 121.300 0.037 0.000 3.075 205 W HA 0.923 5.572 4.660 -0.017 0.000 0.334 205 W C -1.010 175.656 176.519 0.246 0.000 1.243 205 W CA -0.756 56.666 57.345 0.129 0.000 1.170 205 W CB 0.312 29.812 29.460 0.067 0.000 1.452 205 W HN 0.809 nan 8.180 nan 0.000 0.572 206 A N 1.400 124.509 122.820 0.481 0.000 2.267 206 A HA 0.547 4.860 4.320 -0.011 0.000 0.271 206 A C -0.101 177.687 177.584 0.340 0.000 1.131 206 A CA -0.846 51.313 52.037 0.205 0.000 0.818 206 A CB 0.171 19.194 19.000 0.038 0.000 1.118 206 A HN 0.583 nan 8.150 nan 0.000 0.501 207 K N 1.168 121.576 120.400 0.013 0.000 2.278 207 K HA 0.223 4.537 4.320 -0.011 0.000 0.289 207 K C -0.504 176.102 176.600 0.009 0.000 1.080 207 K CA -0.006 56.233 56.287 -0.079 0.000 0.934 207 K CB -0.017 32.298 32.500 -0.308 0.000 1.093 207 K HN 0.683 nan 8.250 nan 0.000 0.459 208 D N 0.924 121.382 120.400 0.097 0.000 3.899 208 D HA -0.336 4.297 4.640 -0.011 0.000 0.146 208 D C 0.690 177.014 176.300 0.040 0.000 0.820 208 D CA 2.026 56.054 54.000 0.048 0.000 1.056 208 D CB -1.038 39.767 40.800 0.008 0.000 0.474 208 D HN 0.620 nan 8.370 nan 0.000 0.457 209 A N 0.177 123.004 122.820 0.012 0.000 2.250 209 A HA 0.434 4.748 4.320 -0.011 0.000 0.284 209 A C 1.616 179.215 177.584 0.024 0.000 1.269 209 A CA 2.938 54.982 52.037 0.012 0.000 0.834 209 A CB -0.456 18.543 19.000 -0.002 0.000 1.146 209 A HN 1.822 nan 8.150 nan 0.000 0.509 210 A N -2.312 120.523 122.820 0.025 0.000 2.826 210 A HA -0.218 4.095 4.320 -0.011 0.000 0.216 210 A C 1.650 179.269 177.584 0.057 0.000 0.684 210 A CA 1.542 53.604 52.037 0.042 0.000 1.579 210 A CB -2.918 16.116 19.000 0.056 0.000 1.169 210 A HN 2.314 nan 8.150 nan 0.000 0.672 211 I N -1.778 118.829 120.570 0.063 0.000 4.454 211 I HA -0.371 3.792 4.170 -0.011 0.000 0.102 211 I C 1.448 177.596 176.117 0.052 0.000 0.675 211 I CA 3.002 64.338 61.300 0.061 0.000 0.697 211 I CB -2.568 35.454 38.000 0.036 0.000 0.581 211 I HN 1.580 nan 8.210 nan 0.000 0.219 212 T N 1.014 115.589 114.554 0.035 0.000 0.543 212 T HA -0.260 4.084 4.350 -0.011 0.000 0.774 212 T C 0.660 175.379 174.700 0.032 0.000 0.992 212 T CA 1.748 63.865 62.100 0.030 0.000 4.076 212 T CB -1.145 67.743 68.868 0.033 0.000 2.302 212 T HN 0.621 nan 8.240 nan 0.000 0.398 213 L N -0.257 120.983 121.223 0.029 0.000 2.610 213 L HA 0.167 4.501 4.340 -0.011 0.000 0.232 213 L C 2.404 179.296 176.870 0.036 0.000 1.149 213 L CA 0.961 55.818 54.840 0.029 0.000 0.872 213 L CB -0.661 41.412 42.059 0.022 0.000 0.992 213 L HN 0.434 nan 8.230 nan 0.000 0.447 214 K N 1.544 121.971 120.400 0.044 0.000 2.025 214 K HA 0.055 4.369 4.320 -0.011 0.000 0.207 214 K C 1.304 177.945 176.600 0.069 0.000 1.049 214 K CA 0.869 57.190 56.287 0.057 0.000 0.933 214 K CB -0.147 32.395 32.500 0.070 0.000 0.714 214 K HN 0.359 nan 8.250 nan 0.000 0.438 215 A N 1.070 123.934 122.820 0.074 0.000 2.448 215 A HA 0.380 4.694 4.320 -0.011 0.000 0.239 215 A C 0.310 177.936 177.584 0.070 0.000 1.080 215 A CA -0.093 51.998 52.037 0.089 0.000 0.779 215 A CB -0.229 18.823 19.000 0.087 0.000 1.026 215 A HN 0.311 nan 8.150 nan 0.000 0.499 216 I N -2.385 118.233 120.570 0.079 0.000 1.556 216 I HA -0.323 3.841 4.170 -0.011 0.000 0.310 216 I C 1.300 177.453 176.117 0.060 0.000 3.209 216 I CA 0.471 61.812 61.300 0.069 0.000 1.061 216 I CB -1.312 36.721 38.000 0.056 0.000 2.593 216 I HN 0.816 nan 8.210 nan 0.000 0.697 217 N N 0.449 119.183 118.700 0.057 0.000 2.861 217 N HA -0.251 4.483 4.740 -0.011 0.000 0.170 217 N C -1.286 174.261 175.510 0.061 0.000 0.168 217 N CA 3.065 56.148 53.050 0.055 0.000 2.375 217 N CB -1.828 36.685 38.487 0.043 0.000 1.063 217 N HN 0.604 nan 8.380 nan 0.000 0.518 218 P HA 0.071 nan 4.420 nan 0.000 0.230 218 P C 1.454 178.781 177.300 0.046 0.000 1.158 218 P CA 0.861 63.981 63.100 0.033 0.000 0.769 218 P CB 0.033 31.718 31.700 -0.023 0.000 0.807 219 I N -1.350 119.249 120.570 0.049 0.000 2.867 219 I HA -0.045 4.119 4.170 -0.011 0.000 0.265 219 I C 1.805 178.014 176.117 0.153 0.000 1.162 219 I CA 0.440 61.780 61.300 0.066 0.000 1.471 219 I CB -0.231 37.788 38.000 0.033 0.000 1.123 219 I HN -0.126 nan 8.210 nan 0.000 0.440 220 N N 0.700 119.479 118.700 0.132 0.000 2.120 220 N HA -0.130 4.604 4.740 -0.011 0.000 0.188 220 N C 1.800 177.406 175.510 0.160 0.000 1.024 220 N CA 1.782 54.913 53.050 0.136 0.000 0.852 220 N CB -0.494 38.053 38.487 0.100 0.000 1.003 220 N HN 0.250 nan 8.380 nan 0.000 0.424 221 T N 0.708 115.366 114.554 0.173 0.000 2.746 221 T HA -0.104 4.240 4.350 -0.011 0.000 0.267 221 T C 1.702 176.559 174.700 0.261 0.000 1.039 221 T CA 0.747 62.965 62.100 0.197 0.000 1.142 221 T CB -0.471 68.511 68.868 0.191 0.000 0.866 221 T HN 0.217 nan 8.240 nan 0.000 0.444 222 F N 2.195 122.217 119.950 0.119 0.000 2.075 222 F HA -0.156 4.361 4.527 -0.017 0.000 0.297 222 F C 2.462 178.316 175.800 0.090 0.000 1.113 222 F CA 1.467 59.479 58.000 0.021 0.000 1.218 222 F CB -0.805 38.135 39.000 -0.099 0.000 0.984 222 F HN 0.026 nan 8.300 nan 0.000 0.472 223 T N 0.598 115.321 114.554 0.281 0.000 2.929 223 T HA -0.215 4.129 4.350 -0.011 0.000 0.271 223 T C 1.939 176.667 174.700 0.047 0.000 1.085 223 T CA 1.552 63.755 62.100 0.171 0.000 1.125 223 T CB -0.334 68.660 68.868 0.210 0.000 0.874 223 T HN 0.318 nan 8.240 nan 0.000 0.494 224 K N 0.042 120.489 120.400 0.079 0.000 2.262 224 K HA 0.047 4.360 4.320 -0.011 0.000 0.200 224 K C 1.945 178.584 176.600 0.065 0.000 1.049 224 K CA 0.383 56.708 56.287 0.064 0.000 0.979 224 K CB -0.211 32.347 32.500 0.096 0.000 0.773 224 K HN 0.317 nan 8.250 nan 0.000 0.474 225 F N 2.029 121.923 119.950 -0.092 0.000 2.171 225 F HA -0.092 4.427 4.527 -0.014 0.000 0.300 225 F C 1.556 177.269 175.800 -0.145 0.000 1.090 225 F CA 1.237 59.168 58.000 -0.115 0.000 1.293 225 F CB 0.057 38.938 39.000 -0.198 0.000 1.013 225 F HN -0.066 nan 8.300 nan 0.000 0.486 226 L N -0.419 120.685 121.223 -0.198 0.000 2.156 226 L HA -0.180 4.153 4.340 -0.011 0.000 0.208 226 L C 2.272 179.066 176.870 -0.126 0.000 1.095 226 L CA 0.728 55.473 54.840 -0.158 0.000 0.770 226 L CB -0.703 41.285 42.059 -0.119 0.000 0.914 226 L HN 0.201 nan 8.230 nan 0.000 0.439 227 L N -0.586 120.558 121.223 -0.131 0.000 2.179 227 L HA -0.095 4.239 4.340 -0.011 0.000 0.208 227 L C 2.032 178.821 176.870 -0.134 0.000 1.096 227 L CA 0.751 55.506 54.840 -0.142 0.000 0.779 227 L CB -0.499 41.470 42.059 -0.150 0.000 0.922 227 L HN 0.256 nan 8.230 nan 0.000 0.443 228 D N -0.740 119.590 120.400 -0.116 0.000 2.103 228 D HA -0.095 4.538 4.640 -0.011 0.000 0.199 228 D C 0.683 176.776 176.300 -0.345 0.000 0.978 228 D CA 1.348 55.243 54.000 -0.175 0.000 0.829 228 D CB -0.105 40.662 40.800 -0.055 0.000 0.981 228 D HN 0.358 nan 8.370 nan 0.000 0.464 229 H N 0.476 119.326 119.070 -0.367 0.000 2.369 229 H HA 0.269 4.817 4.556 -0.012 0.000 0.228 229 H C 1.066 176.287 175.328 -0.177 0.000 1.548 229 H CA -0.307 55.542 56.048 -0.332 0.000 1.275 229 H CB 0.671 30.104 29.762 -0.548 0.000 1.549 229 H HN -0.064 nan 8.280 nan 0.000 0.542 230 Q N 1.184 120.972 119.800 -0.019 0.000 2.134 230 Q HA 0.005 4.339 4.340 -0.011 0.000 0.195 230 Q C 2.140 178.239 176.000 0.165 0.000 0.958 230 Q CA 1.203 57.045 55.803 0.064 0.000 0.840 230 Q CB 0.023 28.728 28.738 -0.055 0.000 0.918 230 Q HN 0.757 nan 8.270 nan 0.000 0.467 231 G N 0.596 109.432 108.800 0.060 0.000 2.471 231 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.219 231 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.219 231 G C 1.002 175.943 174.900 0.069 0.000 1.125 231 G CA 0.668 45.806 45.100 0.063 0.000 0.775 231 G HN 0.442 nan 8.290 nan 0.000 0.548 232 E N -0.212 120.020 120.200 0.053 0.000 2.276 232 E HA 0.153 4.497 4.350 -0.011 0.000 0.193 232 E C 2.123 178.723 176.600 0.000 0.000 0.983 232 E CA 0.053 56.474 56.400 0.036 0.000 0.861 232 E CB 0.048 29.777 29.700 0.048 0.000 0.817 232 E HN 0.402 nan 8.360 nan 0.000 0.485 233 L N -0.377 120.827 121.223 -0.030 0.000 2.477 233 L HA 0.229 4.562 4.340 -0.011 0.000 0.220 233 L C 0.229 176.749 176.870 -0.583 0.000 1.106 233 L CA 0.182 54.821 54.840 -0.336 0.000 0.851 233 L CB 0.095 41.868 42.059 -0.476 0.000 0.994 233 L HN -0.029 nan 8.230 nan 0.000 0.462 234 F N 0.000 119.984 119.950 0.057 0.000 2.286 234 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 234 F CA 0.000 58.060 58.000 0.099 0.000 1.383 234 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 234 F HN 0.000 nan 8.300 nan 0.000 0.574