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 3hgq_1_A DATA FIRST_RESID 27 DATA SEQUENCE TSGDYWLPTT XSLYQKELTD QIVSLHYSDI LRYFETSHYK EDVILESXKT DATA SEQUENCE XCLNGSLVAT HPYLLIDHYX PKSLITRDVP AHLAENSGKF SVLRDLINLV DATA SEQUENCE QEYETETAIV CRPGRTXDLL EALLLGNKVH IKRYDGHSIK SAAAANDFSC DATA SEQUENCE TVHLFSSEGI NFTKYPIKSK ARFDXLICLD TTVDTSQKDI QYLLQYKXXX DATA SEQUENCE XXXERYAPIV RLVAINSIDH CRLFFGKKFD KNSREYLENV TAAXVILRDR DATA SEQUENCE LGTLPPDLRP IYSQKLHYLV EWLENPTVPW PLPDIYPLKQ YTSXDVERSL DATA SEQUENCE LTEVH 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.893 174.700 0.322 0.000 1.109 27 T CA 0.000 62.306 62.100 0.343 0.000 1.349 27 T CB 0.000 69.144 68.868 0.460 0.000 0.612 28 S N 0.096 115.919 115.700 0.205 0.000 2.593 28 S HA 0.416 4.886 4.470 0.000 0.000 0.217 28 S C 1.669 176.159 174.600 -0.183 0.000 0.966 28 S CA 0.658 58.844 58.200 -0.022 0.000 0.914 28 S CB -0.191 62.954 63.200 -0.091 0.000 0.776 28 S HN 2.061 nan 8.310 nan 0.000 0.523 29 G N 1.358 109.969 108.800 -0.314 0.000 2.198 29 G HA2 -0.231 3.730 3.960 0.000 0.000 0.260 29 G HA3 -0.231 3.730 3.960 0.000 0.000 0.260 29 G C -0.306 174.139 174.900 -0.759 0.000 1.025 29 G CA 0.314 45.151 45.100 -0.438 0.000 0.769 29 G HN 0.617 nan 8.290 nan 0.000 0.507 30 D N -0.600 119.091 120.400 -1.180 0.000 2.381 30 D HA 0.454 5.094 4.640 0.000 0.000 0.245 30 D C -0.468 175.362 176.300 -0.783 0.000 1.297 30 D CA -0.458 53.081 54.000 -0.767 0.000 0.931 30 D CB 0.273 40.835 40.800 -0.396 0.000 1.334 30 D HN 0.167 nan 8.370 nan 0.000 0.535 31 Y N 0.930 120.959 120.300 -0.451 0.000 2.528 31 Y HA 0.625 5.175 4.550 0.000 0.000 0.335 31 Y C 0.428 176.067 175.900 -0.435 0.000 1.093 31 Y CA -1.214 56.468 58.100 -0.697 0.000 1.134 31 Y CB 0.809 38.147 38.460 -1.869 0.000 1.253 31 Y HN 0.161 nan 8.280 nan 0.000 0.478 32 W N 2.553 123.659 121.300 -0.324 0.000 2.578 32 W HA 0.684 5.344 4.660 0.000 0.000 0.346 32 W C -2.159 174.368 176.519 0.014 0.000 1.075 32 W CA -2.117 55.130 57.345 -0.163 0.000 1.233 32 W CB 1.110 30.494 29.460 -0.127 0.000 1.358 32 W HN 0.478 nan 8.180 nan 0.000 0.574 33 L N 5.986 127.128 121.223 -0.135 0.000 2.401 33 L HA 0.493 4.833 4.340 0.000 0.000 0.263 33 L C -2.495 174.166 176.870 -0.347 0.000 1.004 33 L CA -2.506 52.238 54.840 -0.160 0.000 0.881 33 L CB 0.804 42.903 42.059 0.067 0.000 1.219 33 L HN 0.105 nan 8.230 nan 0.000 0.441 34 P HA 0.253 nan 4.420 nan 0.000 0.266 34 P C -0.786 176.348 177.300 -0.276 0.000 1.195 34 P CA 0.133 62.812 63.100 -0.700 0.000 0.768 34 P CB 0.600 31.709 31.700 -0.985 0.000 0.838 35 T N -1.431 112.992 114.554 -0.219 0.000 2.906 35 T HA 0.625 4.975 4.350 0.000 0.000 0.295 35 T C 0.074 174.681 174.700 -0.154 0.000 1.061 35 T CA -0.653 61.374 62.100 -0.123 0.000 1.000 35 T CB 1.013 69.872 68.868 -0.014 0.000 1.103 35 T HN 0.406 nan 8.240 nan 0.000 0.486 39 L N 1.358 122.572 121.223 -0.016 0.000 2.043 39 L HA -0.010 4.330 4.340 0.000 0.000 0.212 39 L C 2.020 178.918 176.870 0.046 0.000 1.075 39 L CA 2.425 57.268 54.840 0.005 0.000 0.752 39 L CB -1.289 40.775 42.059 0.009 0.000 0.891 39 L HN 0.911 nan 8.230 nan 0.000 0.432 40 Y N 0.358 120.597 120.300 -0.101 0.000 2.181 40 Y HA -0.235 4.316 4.550 0.000 0.000 0.288 40 Y C 2.610 178.440 175.900 -0.117 0.000 1.146 40 Y CA 2.085 60.119 58.100 -0.110 0.000 1.164 40 Y CB -0.577 37.798 38.460 -0.142 0.000 0.982 40 Y HN 0.420 nan 8.280 nan 0.000 0.515 41 Q N 0.029 119.681 119.800 -0.247 0.000 2.124 41 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 41 Q C 2.183 178.057 176.000 -0.210 0.000 0.977 41 Q CA 1.898 57.505 55.803 -0.326 0.000 0.850 41 Q CB -0.061 28.529 28.738 -0.247 0.000 0.901 41 Q HN 0.480 nan 8.270 nan 0.000 0.429 42 K N 0.393 120.720 120.400 -0.121 0.000 1.985 42 K HA -0.202 4.118 4.320 0.000 0.000 0.210 42 K C 2.027 178.587 176.600 -0.068 0.000 1.047 42 K CA 1.388 57.629 56.287 -0.076 0.000 0.932 42 K CB -0.118 32.356 32.500 -0.044 0.000 0.716 42 K HN -0.003 nan 8.250 nan 0.000 0.439 43 E N 1.318 121.493 120.200 -0.042 0.000 2.204 43 E HA -0.085 4.265 4.350 0.000 0.000 0.194 43 E C 1.776 178.351 176.600 -0.042 0.000 0.989 43 E CA 0.685 57.077 56.400 -0.013 0.000 0.824 43 E CB -0.128 29.595 29.700 0.038 0.000 0.756 43 E HN 0.194 nan 8.360 nan 0.000 0.477 44 L N -0.233 120.907 121.223 -0.139 0.000 1.994 44 L HA -0.205 4.135 4.340 0.000 0.000 0.208 44 L C 2.245 179.050 176.870 -0.109 0.000 1.071 44 L CA 1.865 56.594 54.840 -0.185 0.000 0.745 44 L CB -0.695 41.115 42.059 -0.416 0.000 0.892 44 L HN 0.240 nan 8.230 nan 0.000 0.431 45 T N -1.152 113.336 114.554 -0.111 0.000 2.684 45 T HA -0.263 4.087 4.350 0.000 0.000 0.267 45 T C 1.455 176.137 174.700 -0.031 0.000 1.036 45 T CA 1.807 63.867 62.100 -0.067 0.000 1.148 45 T CB -0.368 68.462 68.868 -0.063 0.000 0.863 45 T HN 0.356 nan 8.240 nan 0.000 0.436 46 D N 0.728 121.112 120.400 -0.026 0.000 2.158 46 D HA -0.130 4.510 4.640 0.000 0.000 0.197 46 D C 2.281 178.591 176.300 0.017 0.000 0.995 46 D CA 1.390 55.389 54.000 -0.002 0.000 0.846 46 D CB -0.126 40.672 40.800 -0.003 0.000 0.941 46 D HN 0.452 nan 8.370 nan 0.000 0.456 47 Q N -0.433 119.373 119.800 0.010 0.000 2.046 47 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 47 Q C 2.556 178.586 176.000 0.051 0.000 0.975 47 Q CA 1.033 56.851 55.803 0.025 0.000 0.836 47 Q CB -0.046 28.702 28.738 0.016 0.000 0.896 47 Q HN 0.417 nan 8.270 nan 0.000 0.428 48 I N 0.218 120.815 120.570 0.044 0.000 2.194 48 I HA -0.312 3.858 4.170 0.000 0.000 0.246 48 I C 2.179 178.394 176.117 0.163 0.000 1.093 48 I CA 1.041 62.399 61.300 0.097 0.000 1.355 48 I CB -0.362 37.659 38.000 0.036 0.000 1.046 48 I HN 0.085 nan 8.210 nan 0.000 0.413 49 V N -0.111 119.856 119.914 0.088 0.000 2.307 49 V HA -0.262 3.858 4.120 0.000 0.000 0.245 49 V C 2.510 178.705 176.094 0.169 0.000 1.045 49 V CA 2.104 64.464 62.300 0.101 0.000 1.024 49 V CB -0.643 31.213 31.823 0.054 0.000 0.651 49 V HN 0.356 nan 8.190 nan 0.000 0.449 50 S N -0.079 115.703 115.700 0.136 0.000 2.387 50 S HA -0.218 4.252 4.470 0.000 0.000 0.230 50 S C 1.878 176.568 174.600 0.150 0.000 1.035 50 S CA 1.748 60.032 58.200 0.141 0.000 1.014 50 S CB -0.438 62.798 63.200 0.060 0.000 0.836 50 S HN 0.401 nan 8.310 nan 0.000 0.466 51 L N 1.408 122.707 121.223 0.127 0.000 1.994 51 L HA -0.108 4.232 4.340 0.000 0.000 0.208 51 L C 1.715 178.596 176.870 0.018 0.000 1.071 51 L CA 1.811 56.680 54.840 0.049 0.000 0.745 51 L CB -0.482 41.585 42.059 0.014 0.000 0.892 51 L HN 0.441 nan 8.230 nan 0.000 0.431 52 H N -2.148 116.962 119.070 0.066 0.000 2.555 52 H HA -0.059 4.497 4.556 0.000 0.000 0.283 52 H C 1.340 176.718 175.328 0.084 0.000 1.037 52 H CA 0.353 56.432 56.048 0.051 0.000 1.169 52 H CB -0.078 29.687 29.762 0.005 0.000 1.375 52 H HN 0.429 nan 8.280 nan 0.000 0.582 53 Y N 2.140 122.501 120.300 0.101 0.000 2.002 53 Y HA -0.392 4.158 4.550 0.000 0.000 0.268 53 Y C 2.821 178.768 175.900 0.078 0.000 1.177 53 Y CA 2.215 60.361 58.100 0.077 0.000 1.111 53 Y CB -0.360 38.128 38.460 0.046 0.000 0.952 53 Y HN 0.137 nan 8.280 nan 0.000 0.491 54 S N -0.340 115.468 115.700 0.180 0.000 2.368 54 S HA -0.201 4.269 4.470 0.000 0.000 0.225 54 S C 1.743 176.349 174.600 0.010 0.000 1.030 54 S CA 1.705 59.943 58.200 0.064 0.000 0.999 54 S CB -0.654 62.639 63.200 0.157 0.000 0.844 54 S HN 0.647 nan 8.310 nan 0.000 0.459 55 D N 1.261 121.692 120.400 0.051 0.000 2.149 55 D HA -0.073 4.567 4.640 0.000 0.000 0.198 55 D C 1.823 178.154 176.300 0.051 0.000 0.990 55 D CA 1.145 55.177 54.000 0.053 0.000 0.839 55 D CB -0.390 40.456 40.800 0.078 0.000 0.948 55 D HN 0.495 nan 8.370 nan 0.000 0.460 56 I N 0.352 120.949 120.570 0.044 0.000 2.142 56 I HA -0.251 3.919 4.170 0.000 0.000 0.240 56 I C 2.438 178.660 176.117 0.174 0.000 1.078 56 I CA 0.748 62.108 61.300 0.099 0.000 1.343 56 I CB -0.288 37.761 38.000 0.082 0.000 1.046 56 I HN -0.017 nan 8.210 nan 0.000 0.405 57 L N 0.198 121.423 121.223 0.004 0.000 2.081 57 L HA -0.254 4.086 4.340 0.000 0.000 0.212 57 L C 2.766 179.684 176.870 0.080 0.000 1.080 57 L CA 1.288 56.136 54.840 0.013 0.000 0.754 57 L CB -0.603 41.370 42.059 -0.142 0.000 0.893 57 L HN 0.217 nan 8.230 nan 0.000 0.433 58 R N -0.148 120.384 120.500 0.054 0.000 2.070 58 R HA -0.258 4.082 4.340 0.000 0.000 0.232 58 R C 2.376 178.703 176.300 0.046 0.000 1.138 58 R CA 1.857 57.989 56.100 0.053 0.000 0.936 58 R CB -0.960 29.368 30.300 0.047 0.000 0.839 58 R HN 0.335 nan 8.270 nan 0.000 0.429 59 Y N -0.647 119.583 120.300 -0.117 0.000 2.365 59 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 59 Y C 1.055 176.737 175.900 -0.364 0.000 1.162 59 Y CA 1.650 59.584 58.100 -0.278 0.000 1.260 59 Y CB -0.026 38.185 38.460 -0.415 0.000 0.976 59 Y HN 0.117 nan 8.280 nan 0.000 0.548 60 F N -0.599 119.313 119.950 -0.062 0.000 2.582 60 F HA 0.116 4.643 4.527 0.000 0.000 0.290 60 F C 2.212 177.952 175.800 -0.099 0.000 1.115 60 F CA 0.698 58.621 58.000 -0.129 0.000 1.445 60 F CB -0.379 38.599 39.000 -0.038 0.000 1.126 60 F HN 0.019 nan 8.300 nan 0.000 0.574 61 E N 0.477 120.735 120.200 0.097 0.000 1.998 61 E HA -0.147 4.203 4.350 0.000 0.000 0.195 61 E C 0.895 177.514 176.600 0.031 0.000 0.994 61 E CA 1.529 57.963 56.400 0.057 0.000 0.835 61 E CB -0.258 29.472 29.700 0.050 0.000 0.786 61 E HN 0.164 nan 8.360 nan 0.000 0.467 62 T N 1.128 115.702 114.554 0.034 0.000 4.280 62 T HA 0.108 4.458 4.350 0.000 0.000 0.245 62 T C 0.223 174.939 174.700 0.026 0.000 1.100 62 T CA -0.034 62.108 62.100 0.070 0.000 1.137 62 T CB -0.632 68.337 68.868 0.167 0.000 1.296 62 T HN 0.235 nan 8.240 nan 0.000 0.998 63 S N 1.868 117.567 115.700 -0.001 0.000 2.579 63 S HA 0.153 4.623 4.470 0.000 0.000 0.275 63 S C 0.916 175.555 174.600 0.066 0.000 1.345 63 S CA 0.133 58.300 58.200 -0.055 0.000 1.031 63 S CB 0.376 63.560 63.200 -0.028 0.000 0.892 63 S HN 0.929 nan 8.310 nan 0.000 0.529 64 H N 1.118 120.115 119.070 -0.121 0.000 5.017 64 H HA -0.349 4.207 4.556 0.000 0.000 0.071 64 H C 0.869 176.198 175.328 0.002 0.000 0.562 64 H CA 2.365 58.377 56.048 -0.059 0.000 1.051 64 H CB -1.598 28.153 29.762 -0.018 0.000 0.480 64 H HN 0.886 nan 8.280 nan 0.000 0.749 65 Y N 3.927 124.140 120.300 -0.145 0.000 2.053 65 Y HA -0.174 4.376 4.550 0.000 0.000 0.277 65 Y C 1.015 176.795 175.900 -0.199 0.000 1.159 65 Y CA 3.272 61.269 58.100 -0.171 0.000 1.125 65 Y CB -0.392 38.037 38.460 -0.052 0.000 0.969 65 Y HN 0.564 nan 8.280 nan 0.000 0.492 66 K N 1.190 121.348 120.400 -0.405 0.000 5.705 66 K HA -0.255 4.065 4.320 0.000 0.000 0.638 66 K C -0.888 175.363 176.600 -0.581 0.000 1.874 66 K CA 1.227 57.262 56.287 -0.421 0.000 1.442 66 K CB -1.533 30.798 32.500 -0.282 0.000 1.832 66 K HN 0.663 nan 8.250 nan 0.000 0.290 67 E N 2.756 122.678 120.200 -0.463 0.000 2.283 67 E HA 0.163 4.513 4.350 0.000 0.000 0.271 67 E C -0.239 176.255 176.600 -0.177 0.000 1.031 67 E CA -0.980 55.203 56.400 -0.361 0.000 0.868 67 E CB 0.982 30.529 29.700 -0.255 0.000 1.094 67 E HN 0.471 nan 8.360 nan 0.000 0.401 68 D N 1.236 121.554 120.400 -0.136 0.000 2.117 68 D HA -0.137 4.503 4.640 0.000 0.000 0.197 68 D C 1.899 178.166 176.300 -0.056 0.000 0.987 68 D CA 0.903 54.853 54.000 -0.083 0.000 0.829 68 D CB -0.080 40.682 40.800 -0.064 0.000 0.961 68 D HN 0.233 nan 8.370 nan 0.000 0.460 69 V N 1.590 121.476 119.914 -0.047 0.000 2.282 69 V HA -0.250 3.870 4.120 0.000 0.000 0.249 69 V C 2.445 178.524 176.094 -0.025 0.000 1.057 69 V CA 1.122 63.405 62.300 -0.028 0.000 1.032 69 V CB -0.281 31.531 31.823 -0.019 0.000 0.645 69 V HN 0.192 nan 8.190 nan 0.000 0.447 70 I N -0.597 119.956 120.570 -0.028 0.000 2.252 70 I HA -0.196 3.974 4.170 0.000 0.000 0.245 70 I C 2.367 178.455 176.117 -0.049 0.000 1.102 70 I CA 1.556 62.848 61.300 -0.014 0.000 1.385 70 I CB -1.177 36.833 38.000 0.017 0.000 1.064 70 I HN 0.277 nan 8.210 nan 0.000 0.414 71 L N 0.205 121.402 121.223 -0.044 0.000 1.990 71 L HA -0.229 4.111 4.340 0.000 0.000 0.213 71 L C 2.613 179.424 176.870 -0.099 0.000 1.072 71 L CA 1.434 56.226 54.840 -0.080 0.000 0.755 71 L CB -0.702 41.330 42.059 -0.045 0.000 0.889 71 L HN 0.205 nan 8.230 nan 0.000 0.432 72 E N -0.068 120.098 120.200 -0.057 0.000 2.160 72 E HA -0.130 4.220 4.350 0.000 0.000 0.195 72 E C 1.422 178.007 176.600 -0.025 0.000 0.991 72 E CA 0.602 56.980 56.400 -0.037 0.000 0.810 72 E CB -0.266 29.423 29.700 -0.018 0.000 0.742 72 E HN 0.318 nan 8.360 nan 0.000 0.466 79 L N 2.996 124.193 121.223 -0.042 0.000 1.994 79 L HA -0.017 4.323 4.340 0.000 0.000 0.208 79 L C 1.887 178.753 176.870 -0.007 0.000 1.071 79 L CA 2.482 57.317 54.840 -0.009 0.000 0.745 79 L CB -0.734 41.325 42.059 0.000 0.000 0.892 79 L HN 0.362 nan 8.230 nan 0.000 0.431 80 N N 0.276 118.966 118.700 -0.016 0.000 2.205 80 N HA -0.127 4.613 4.740 0.000 0.000 0.186 80 N C 1.784 177.278 175.510 -0.026 0.000 1.015 80 N CA 1.377 54.421 53.050 -0.009 0.000 0.862 80 N CB -0.871 37.623 38.487 0.011 0.000 0.986 80 N HN 0.589 nan 8.380 nan 0.000 0.429 81 G N 0.181 108.957 108.800 -0.040 0.000 2.421 81 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 81 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 81 G C 1.796 176.685 174.900 -0.019 0.000 1.171 81 G CA 0.930 46.006 45.100 -0.039 0.000 0.775 81 G HN 0.281 nan 8.290 nan 0.000 0.543 82 S N 0.509 116.210 115.700 0.001 0.000 2.359 82 S HA -0.069 4.401 4.470 0.000 0.000 0.224 82 S C 2.341 176.955 174.600 0.024 0.000 1.035 82 S CA 1.060 59.275 58.200 0.025 0.000 1.018 82 S CB -0.303 62.921 63.200 0.041 0.000 0.876 82 S HN 0.327 nan 8.310 nan 0.000 0.448 83 L N 0.976 122.209 121.223 0.016 0.000 1.989 83 L HA -0.127 4.213 4.340 0.000 0.000 0.211 83 L C 2.374 179.241 176.870 -0.004 0.000 1.071 83 L CA 1.099 55.953 54.840 0.023 0.000 0.749 83 L CB -0.875 41.197 42.059 0.022 0.000 0.890 83 L HN 0.190 nan 8.230 nan 0.000 0.431 84 V N 0.168 120.054 119.914 -0.048 0.000 2.392 84 V HA -0.316 3.804 4.120 0.000 0.000 0.249 84 V C 2.739 178.761 176.094 -0.120 0.000 1.059 84 V CA 1.748 63.976 62.300 -0.119 0.000 1.051 84 V CB -1.027 30.701 31.823 -0.158 0.000 0.658 84 V HN 0.512 nan 8.190 nan 0.000 0.455 85 A N 0.202 122.987 122.820 -0.059 0.000 1.972 85 A HA -0.234 4.086 4.320 0.000 0.000 0.219 85 A C 2.478 180.055 177.584 -0.012 0.000 1.169 85 A CA 2.548 54.564 52.037 -0.036 0.000 0.635 85 A CB -0.637 18.368 19.000 0.009 0.000 0.810 85 A HN 0.629 nan 8.150 nan 0.000 0.446 86 T N -4.678 109.892 114.554 0.026 0.000 3.034 86 T HA 0.234 4.584 4.350 0.000 0.000 0.248 86 T C 0.377 175.102 174.700 0.041 0.000 1.040 86 T CA 0.981 63.150 62.100 0.115 0.000 1.107 86 T CB -0.076 68.909 68.868 0.196 0.000 0.932 86 T HN 0.559 nan 8.240 nan 0.000 0.474 87 H N -0.494 118.485 119.070 -0.151 0.000 3.153 87 H HA 0.324 4.880 4.556 0.000 0.000 0.323 87 H C -2.670 172.520 175.328 -0.230 0.000 1.096 87 H CA -1.017 54.843 56.048 -0.313 0.000 1.385 87 H CB 1.870 31.322 29.762 -0.516 0.000 2.027 87 H HN -0.238 nan 8.280 nan 0.000 0.499 88 P HA -0.190 nan 4.420 nan 0.000 0.218 88 P C 0.860 178.181 177.300 0.036 0.000 1.148 88 P CA 1.229 64.187 63.100 -0.237 0.000 0.822 88 P CB 0.068 31.518 31.700 -0.418 0.000 0.784 89 Y N -0.832 119.640 120.300 0.287 0.000 2.421 89 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 89 Y C 2.147 178.091 175.900 0.073 0.000 1.136 89 Y CA 0.315 58.509 58.100 0.158 0.000 1.255 89 Y CB -1.469 37.032 38.460 0.067 0.000 0.991 89 Y HN -0.066 nan 8.280 nan 0.000 0.552 90 L N -1.209 120.131 121.223 0.196 0.000 2.362 90 L HA -0.173 4.167 4.340 0.000 0.000 0.219 90 L C 1.882 178.805 176.870 0.088 0.000 1.134 90 L CA 0.797 55.707 54.840 0.116 0.000 0.807 90 L CB -0.225 41.889 42.059 0.091 0.000 0.927 90 L HN 0.244 nan 8.230 nan 0.000 0.447 91 L N -1.289 119.985 121.223 0.085 0.000 2.609 91 L HA 0.340 4.680 4.340 0.000 0.000 0.230 91 L C 0.431 177.343 176.870 0.070 0.000 1.064 91 L CA 0.747 55.617 54.840 0.051 0.000 0.873 91 L CB 0.855 42.913 42.059 -0.001 0.000 1.139 91 L HN -0.081 nan 8.230 nan 0.000 0.490 92 I N 0.056 120.707 120.570 0.134 0.000 2.542 92 I HA 0.192 4.362 4.170 0.000 0.000 0.278 92 I C 0.077 176.377 176.117 0.303 0.000 1.069 92 I CA -0.504 60.886 61.300 0.150 0.000 1.100 92 I CB 1.458 39.510 38.000 0.086 0.000 1.204 92 I HN -0.099 nan 8.210 nan 0.000 0.470 93 D N 2.715 123.263 120.400 0.246 0.000 2.133 93 D HA -0.162 4.478 4.640 0.000 0.000 0.195 93 D C 0.771 177.224 176.300 0.254 0.000 0.997 93 D CA 1.426 55.547 54.000 0.202 0.000 0.840 93 D CB -0.162 40.712 40.800 0.124 0.000 0.947 93 D HN 0.497 nan 8.370 nan 0.000 0.452 94 H N 0.397 119.528 119.070 0.102 0.000 3.204 94 H HA -0.148 4.408 4.556 0.000 0.000 0.278 94 H C 0.047 175.495 175.328 0.201 0.000 0.879 94 H CA 0.341 56.400 56.048 0.018 0.000 1.410 94 H CB -0.328 29.520 29.762 0.142 0.000 1.322 94 H HN 0.113 nan 8.280 nan 0.000 0.544 98 K N -0.298 120.066 120.400 -0.060 0.000 2.217 98 K HA 0.132 4.452 4.320 0.000 0.000 0.202 98 K C 0.656 177.231 176.600 -0.042 0.000 1.051 98 K CA 0.794 57.048 56.287 -0.054 0.000 0.952 98 K CB 0.171 32.645 32.500 -0.043 0.000 0.736 98 K HN 0.350 nan 8.250 nan 0.000 0.453 99 S N 0.239 115.919 115.700 -0.033 0.000 2.473 99 S HA 0.348 4.818 4.470 0.000 0.000 0.307 99 S C 0.276 174.869 174.600 -0.012 0.000 1.094 99 S CA -0.778 57.411 58.200 -0.020 0.000 1.070 99 S CB 0.966 64.159 63.200 -0.011 0.000 1.019 99 S HN 0.123 nan 8.310 nan 0.000 0.480 100 L N 5.199 126.419 121.223 -0.005 0.000 2.667 100 L HA 0.343 4.683 4.340 0.000 0.000 0.232 100 L C 0.857 177.742 176.870 0.025 0.000 1.138 100 L CA 0.194 55.042 54.840 0.013 0.000 0.921 100 L CB -0.196 41.868 42.059 0.008 0.000 1.180 100 L HN 0.671 nan 8.230 nan 0.000 0.487 101 I N -1.333 119.247 120.570 0.017 0.000 3.081 101 I HA -0.022 4.148 4.170 0.000 0.000 0.274 101 I C 1.545 177.675 176.117 0.023 0.000 1.178 101 I CA 0.140 61.452 61.300 0.019 0.000 1.460 101 I CB -0.080 37.928 38.000 0.014 0.000 1.137 101 I HN 0.224 nan 8.210 nan 0.000 0.443 102 T N -0.396 114.170 114.554 0.020 0.000 2.908 102 T HA -0.106 4.244 4.350 0.000 0.000 0.325 102 T C 1.308 176.025 174.700 0.028 0.000 1.092 102 T CA -0.085 62.027 62.100 0.019 0.000 1.125 102 T CB 0.807 69.682 68.868 0.011 0.000 1.016 102 T HN 0.288 nan 8.240 nan 0.000 0.550 103 R N 1.331 121.846 120.500 0.026 0.000 2.117 103 R HA -0.169 4.171 4.340 0.000 0.000 0.243 103 R C 1.854 178.179 176.300 0.042 0.000 1.143 103 R CA 2.284 58.402 56.100 0.031 0.000 0.968 103 R CB -0.534 29.781 30.300 0.026 0.000 0.863 103 R HN 0.944 nan 8.270 nan 0.000 0.444 104 D N -0.386 120.039 120.400 0.043 0.000 2.317 104 D HA -0.082 4.558 4.640 0.000 0.000 0.211 104 D C 1.873 178.234 176.300 0.102 0.000 0.966 104 D CA 0.413 54.448 54.000 0.058 0.000 0.876 104 D CB -0.205 40.615 40.800 0.035 0.000 0.927 104 D HN 0.160 nan 8.370 nan 0.000 0.519 105 V N 2.041 122.015 119.914 0.101 0.000 2.252 105 V HA -0.224 3.896 4.120 0.000 0.000 0.249 105 V C -0.348 175.861 176.094 0.191 0.000 1.056 105 V CA 2.298 64.695 62.300 0.161 0.000 1.022 105 V CB -1.502 30.392 31.823 0.119 0.000 0.641 105 V HN 0.193 nan 8.190 nan 0.000 0.445 106 P HA -0.235 nan 4.420 nan 0.000 0.216 106 P C 1.671 179.063 177.300 0.153 0.000 1.157 106 P CA 2.411 65.591 63.100 0.133 0.000 0.880 106 P CB -0.204 31.543 31.700 0.079 0.000 0.791 107 A N -1.173 121.730 122.820 0.137 0.000 1.898 107 A HA -0.251 4.069 4.320 0.000 0.000 0.216 107 A C 2.351 180.035 177.584 0.167 0.000 1.181 107 A CA 1.630 53.745 52.037 0.130 0.000 0.620 107 A CB -1.845 17.217 19.000 0.104 0.000 0.819 107 A HN 0.272 nan 8.150 nan 0.000 0.442 108 H N -0.011 119.123 119.070 0.107 0.000 2.353 108 H HA -0.068 4.489 4.556 0.000 0.000 0.300 108 H C 1.913 177.344 175.328 0.171 0.000 1.090 108 H CA 1.763 57.884 56.048 0.122 0.000 1.327 108 H CB -0.128 29.713 29.762 0.131 0.000 1.383 108 H HN 0.419 nan 8.280 nan 0.000 0.508 109 L N 0.385 121.674 121.223 0.111 0.000 2.046 109 L HA -0.165 4.175 4.340 0.000 0.000 0.208 109 L C 3.128 180.109 176.870 0.186 0.000 1.077 109 L CA 1.082 56.025 54.840 0.172 0.000 0.747 109 L CB -0.564 41.665 42.059 0.283 0.000 0.896 109 L HN 0.319 nan 8.230 nan 0.000 0.432 110 A N -0.486 122.452 122.820 0.197 0.000 1.930 110 A HA -0.232 4.089 4.320 0.000 0.000 0.217 110 A C 2.208 179.823 177.584 0.053 0.000 1.175 110 A CA 1.502 53.648 52.037 0.181 0.000 0.627 110 A CB -0.464 18.631 19.000 0.159 0.000 0.815 110 A HN 0.443 nan 8.150 nan 0.000 0.443 111 E N -0.541 119.667 120.200 0.013 0.000 2.409 111 E HA -0.142 4.208 4.350 0.000 0.000 0.198 111 E C 0.780 177.318 176.600 -0.103 0.000 1.024 111 E CA 1.034 57.419 56.400 -0.025 0.000 0.861 111 E CB -0.096 29.609 29.700 0.008 0.000 0.788 111 E HN 0.731 nan 8.360 nan 0.000 0.521 112 N N -0.883 117.696 118.700 -0.202 0.000 2.171 112 N HA 0.046 4.786 4.740 0.000 0.000 0.212 112 N C -1.203 173.997 175.510 -0.516 0.000 1.184 112 N CA -0.144 52.703 53.050 -0.339 0.000 0.888 112 N CB 1.409 39.622 38.487 -0.456 0.000 1.038 112 N HN -0.139 nan 8.380 nan 0.000 0.517 113 S N -1.019 114.445 115.700 -0.392 0.000 2.737 113 S HA 0.366 4.836 4.470 0.000 0.000 0.269 113 S C 1.074 175.628 174.600 -0.076 0.000 1.150 113 S CA -0.661 57.332 58.200 -0.346 0.000 1.077 113 S CB 0.555 63.413 63.200 -0.571 0.000 1.075 113 S HN 0.225 nan 8.310 nan 0.000 0.476 114 G N 4.051 112.812 108.800 -0.064 0.000 2.503 114 G HA2 -0.255 3.705 3.960 0.000 0.000 0.221 114 G HA3 -0.255 3.705 3.960 0.000 0.000 0.221 114 G C 1.249 176.186 174.900 0.062 0.000 1.131 114 G CA 1.281 46.377 45.100 -0.006 0.000 0.756 114 G HN 0.708 nan 8.290 nan 0.000 0.572 115 K N -0.337 120.117 120.400 0.090 0.000 2.002 115 K HA -0.034 4.286 4.320 0.000 0.000 0.209 115 K C 2.229 178.987 176.600 0.262 0.000 1.048 115 K CA 1.102 57.487 56.287 0.163 0.000 0.930 115 K CB -0.353 32.264 32.500 0.194 0.000 0.714 115 K HN 0.391 nan 8.250 nan 0.000 0.438 116 F N 0.536 120.508 119.950 0.038 0.000 2.161 116 F HA -0.247 4.280 4.527 0.000 0.000 0.300 116 F C 2.923 178.747 175.800 0.039 0.000 1.089 116 F CA 1.070 59.105 58.000 0.060 0.000 1.282 116 F CB -0.218 38.851 39.000 0.116 0.000 1.010 116 F HN 0.198 nan 8.300 nan 0.000 0.485 117 S N -0.149 115.679 115.700 0.214 0.000 2.368 117 S HA -0.144 4.326 4.470 0.000 0.000 0.225 117 S C 2.087 176.738 174.600 0.084 0.000 1.030 117 S CA 1.235 59.507 58.200 0.119 0.000 0.999 117 S CB -0.483 62.767 63.200 0.082 0.000 0.844 117 S HN 0.104 nan 8.310 nan 0.000 0.459 118 V N 2.096 122.067 119.914 0.095 0.000 2.261 118 V HA -0.118 4.002 4.120 0.000 0.000 0.246 118 V C 2.419 178.533 176.094 0.034 0.000 1.047 118 V CA 1.801 64.149 62.300 0.080 0.000 1.015 118 V CB -0.770 31.126 31.823 0.122 0.000 0.642 118 V HN 0.468 nan 8.190 nan 0.000 0.446 119 L N 0.792 122.030 121.223 0.026 0.000 1.963 119 L HA -0.249 4.092 4.340 0.000 0.000 0.220 119 L C 2.678 179.534 176.870 -0.024 0.000 1.076 119 L CA 2.670 57.497 54.840 -0.022 0.000 0.772 119 L CB -1.017 40.977 42.059 -0.108 0.000 0.892 119 L HN 0.356 nan 8.230 nan 0.000 0.435 120 R N -0.716 119.774 120.500 -0.018 0.000 2.113 120 R HA -0.238 4.102 4.340 0.000 0.000 0.244 120 R C 1.933 178.225 176.300 -0.013 0.000 1.142 120 R CA 2.241 58.334 56.100 -0.012 0.000 0.953 120 R CB -0.718 29.594 30.300 0.021 0.000 0.860 120 R HN 0.465 nan 8.270 nan 0.000 0.438 121 D N 0.914 121.307 120.400 -0.011 0.000 2.104 121 D HA -0.184 4.457 4.640 0.000 0.000 0.194 121 D C 1.964 178.235 176.300 -0.048 0.000 0.994 121 D CA 1.079 55.053 54.000 -0.042 0.000 0.830 121 D CB -0.320 40.446 40.800 -0.056 0.000 0.959 121 D HN 0.235 nan 8.370 nan 0.000 0.452 122 L N 0.603 121.812 121.223 -0.024 0.000 1.970 122 L HA -0.187 4.153 4.340 0.000 0.000 0.212 122 L C 2.160 179.052 176.870 0.036 0.000 1.071 122 L CA 1.169 56.015 54.840 0.010 0.000 0.751 122 L CB -0.266 41.814 42.059 0.035 0.000 0.889 122 L HN 0.041 nan 8.230 nan 0.000 0.432 123 I N 0.091 120.673 120.570 0.020 0.000 2.335 123 I HA -0.318 3.852 4.170 0.000 0.000 0.251 123 I C 2.086 178.208 176.117 0.009 0.000 1.129 123 I CA 1.467 62.778 61.300 0.018 0.000 1.402 123 I CB -1.672 36.317 38.000 -0.019 0.000 1.069 123 I HN 0.430 nan 8.210 nan 0.000 0.424 124 N N 0.393 119.088 118.700 -0.007 0.000 2.348 124 N HA -0.133 4.607 4.740 0.000 0.000 0.185 124 N C 1.831 177.349 175.510 0.012 0.000 1.019 124 N CA 0.648 53.691 53.050 -0.012 0.000 0.880 124 N CB 0.126 38.601 38.487 -0.020 0.000 0.965 124 N HN 0.351 nan 8.380 nan 0.000 0.437 125 L N -0.450 120.801 121.223 0.047 0.000 2.189 125 L HA 0.034 4.374 4.340 0.000 0.000 0.199 125 L C 2.339 179.328 176.870 0.198 0.000 1.074 125 L CA 0.331 55.239 54.840 0.113 0.000 0.783 125 L CB -0.600 41.547 42.059 0.147 0.000 0.955 125 L HN 0.057 nan 8.230 nan 0.000 0.460 126 V N 0.647 120.705 119.914 0.240 0.000 2.720 126 V HA -0.261 3.859 4.120 0.000 0.000 0.256 126 V C 2.299 178.548 176.094 0.258 0.000 1.082 126 V CA 2.028 64.539 62.300 0.351 0.000 1.101 126 V CB -0.590 31.374 31.823 0.235 0.000 0.693 126 V HN 0.739 nan 8.190 nan 0.000 0.479 127 Q N -0.999 118.861 119.800 0.100 0.000 2.291 127 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 127 Q C 1.762 177.759 176.000 -0.005 0.000 0.970 127 Q CA 1.562 57.380 55.803 0.026 0.000 0.876 127 Q CB -0.411 28.291 28.738 -0.060 0.000 0.935 127 Q HN 0.604 nan 8.270 nan 0.000 0.455 128 E N 0.533 120.670 120.200 -0.104 0.000 2.268 128 E HA -0.056 4.294 4.350 0.000 0.000 0.195 128 E C -0.147 176.272 176.600 -0.302 0.000 0.995 128 E CA 0.641 56.884 56.400 -0.263 0.000 0.836 128 E CB -0.038 29.387 29.700 -0.458 0.000 0.763 128 E HN 0.458 nan 8.360 nan 0.000 0.491 129 Y N 1.131 121.465 120.300 0.058 0.000 2.374 129 Y HA 0.179 4.729 4.550 0.000 0.000 0.322 129 Y C 0.879 176.824 175.900 0.075 0.000 1.275 129 Y CA -0.674 57.461 58.100 0.058 0.000 1.307 129 Y CB 0.604 39.095 38.460 0.051 0.000 1.282 129 Y HN -0.224 nan 8.280 nan 0.000 0.509 130 E N 1.399 121.744 120.200 0.243 0.000 1.996 130 E HA 0.244 4.594 4.350 0.000 0.000 0.280 130 E C -0.601 176.104 176.600 0.174 0.000 1.092 130 E CA -0.203 56.304 56.400 0.179 0.000 0.862 130 E CB 0.823 30.603 29.700 0.133 0.000 1.066 130 E HN 0.525 nan 8.360 nan 0.000 0.396 131 T N 2.069 116.736 114.554 0.189 0.000 2.885 131 T HA 0.141 4.491 4.350 0.000 0.000 0.322 131 T C -1.580 173.254 174.700 0.223 0.000 1.387 131 T CA -0.919 61.287 62.100 0.177 0.000 1.041 131 T CB 1.442 70.413 68.868 0.171 0.000 1.287 131 T HN 0.183 nan 8.240 nan 0.000 0.491 132 E N 2.796 123.140 120.200 0.240 0.000 2.134 132 E HA 0.431 4.781 4.350 0.000 0.000 0.278 132 E C -0.206 176.658 176.600 0.440 0.000 0.959 132 E CA -0.599 56.039 56.400 0.397 0.000 0.783 132 E CB 1.589 31.473 29.700 0.307 0.000 1.095 132 E HN 0.748 nan 8.360 nan 0.000 0.399 133 T N -0.757 114.068 114.554 0.452 0.000 2.807 133 T HA 0.718 5.068 4.350 0.000 0.000 0.279 133 T C -0.235 174.634 174.700 0.282 0.000 0.993 133 T CA -0.859 61.436 62.100 0.325 0.000 0.970 133 T CB 1.552 70.548 68.868 0.213 0.000 0.950 133 T HN 0.382 nan 8.240 nan 0.000 0.441 134 A N 4.182 127.046 122.820 0.073 0.000 2.303 134 A HA 0.843 5.163 4.320 0.000 0.000 0.317 134 A C -0.262 177.331 177.584 0.015 0.000 1.149 134 A CA -0.982 51.010 52.037 -0.076 0.000 0.822 134 A CB 0.396 19.061 19.000 -0.558 0.000 1.131 134 A HN 0.951 nan 8.150 nan 0.000 0.493 135 I N 2.136 122.736 120.570 0.049 0.000 2.534 135 I HA 0.331 4.501 4.170 0.000 0.000 0.288 135 I C -1.100 175.066 176.117 0.081 0.000 1.077 135 I CA -0.711 60.610 61.300 0.034 0.000 1.051 135 I CB 2.241 40.234 38.000 -0.013 0.000 1.234 135 I HN 0.332 nan 8.210 nan 0.000 0.425 136 V N 5.139 125.098 119.914 0.074 0.000 2.459 136 V HA 0.643 4.763 4.120 0.000 0.000 0.295 136 V C -0.073 176.053 176.094 0.054 0.000 1.029 136 V CA -0.536 61.818 62.300 0.089 0.000 0.874 136 V CB 1.461 33.324 31.823 0.066 0.000 0.985 136 V HN 0.994 nan 8.190 nan 0.000 0.438 137 C N 3.422 122.755 119.300 0.056 0.000 3.318 137 C HA 0.782 5.242 4.460 0.000 0.000 0.322 137 C C -0.143 174.878 174.990 0.053 0.000 1.398 137 C CA -1.228 57.821 59.018 0.052 0.000 1.339 137 C CB 1.938 29.705 27.740 0.046 0.000 1.668 137 C HN 1.113 nan 8.230 nan 0.000 0.462 138 R N 1.581 122.114 120.500 0.055 0.000 2.679 138 R HA 0.481 4.822 4.340 0.000 0.000 0.268 138 R C -2.237 174.087 176.300 0.040 0.000 1.044 138 R CA -0.125 56.003 56.100 0.048 0.000 1.105 138 R CB -0.090 30.239 30.300 0.049 0.000 0.989 138 R HN 0.675 nan 8.270 nan 0.000 0.447 139 P HA 0.130 nan 4.420 nan 0.000 0.275 139 P C 0.502 177.804 177.300 0.004 0.000 1.270 139 P CA 0.647 63.756 63.100 0.016 0.000 0.791 139 P CB 0.371 32.080 31.700 0.015 0.000 1.089 140 G N 0.030 108.815 108.800 -0.024 0.000 2.496 140 G HA2 -0.292 3.668 3.960 0.000 0.000 0.243 140 G HA3 -0.292 3.668 3.960 0.000 0.000 0.243 140 G C 1.026 175.911 174.900 -0.024 0.000 1.176 140 G CA 0.370 45.447 45.100 -0.038 0.000 0.940 140 G HN 0.650 nan 8.290 nan 0.000 0.573 141 R N 0.577 121.072 120.500 -0.007 0.000 2.120 141 R HA 0.011 4.351 4.340 0.000 0.000 0.234 141 R C 1.769 178.092 176.300 0.038 0.000 1.123 141 R CA 2.051 58.155 56.100 0.007 0.000 0.975 141 R CB -0.905 29.405 30.300 0.017 0.000 0.866 141 R HN 0.667 nan 8.270 nan 0.000 0.446 145 L N 1.505 122.770 121.223 0.070 0.000 2.079 145 L HA -0.050 4.291 4.340 0.000 0.000 0.210 145 L C 2.569 179.560 176.870 0.200 0.000 1.081 145 L CA 0.987 55.916 54.840 0.148 0.000 0.752 145 L CB -0.175 41.979 42.059 0.159 0.000 0.896 145 L HN 0.096 nan 8.230 nan 0.000 0.433 146 L N -0.132 121.149 121.223 0.096 0.000 2.012 146 L HA -0.277 4.063 4.340 0.000 0.000 0.210 146 L C 2.619 179.445 176.870 -0.073 0.000 1.073 146 L CA 1.696 56.485 54.840 -0.085 0.000 0.748 146 L CB -0.189 41.821 42.059 -0.081 0.000 0.891 146 L HN 0.382 nan 8.230 nan 0.000 0.431 147 E N -0.447 119.735 120.200 -0.029 0.000 2.051 147 E HA -0.257 4.093 4.350 0.000 0.000 0.192 147 E C 2.111 178.705 176.600 -0.010 0.000 0.991 147 E CA 1.268 57.650 56.400 -0.030 0.000 0.799 147 E CB -0.065 29.622 29.700 -0.021 0.000 0.748 147 E HN 0.576 nan 8.360 nan 0.000 0.449 148 A N 1.765 124.599 122.820 0.024 0.000 1.908 148 A HA -0.202 4.118 4.320 0.000 0.000 0.218 148 A C 2.233 179.851 177.584 0.058 0.000 1.181 148 A CA 1.327 53.392 52.037 0.046 0.000 0.627 148 A CB -0.803 18.239 19.000 0.070 0.000 0.818 148 A HN 0.453 nan 8.150 nan 0.000 0.445 149 L N -0.485 120.781 121.223 0.072 0.000 2.083 149 L HA -0.105 4.235 4.340 0.000 0.000 0.209 149 L C 2.184 179.046 176.870 -0.014 0.000 1.083 149 L CA 1.779 56.657 54.840 0.063 0.000 0.752 149 L CB -0.535 41.517 42.059 -0.012 0.000 0.899 149 L HN 0.459 nan 8.230 nan 0.000 0.433 150 L N -0.571 120.619 121.223 -0.055 0.000 2.291 150 L HA -0.164 4.176 4.340 0.000 0.000 0.214 150 L C 2.477 179.304 176.870 -0.071 0.000 1.120 150 L CA 0.278 55.072 54.840 -0.077 0.000 0.799 150 L CB -0.223 41.781 42.059 -0.091 0.000 0.925 150 L HN 0.283 nan 8.230 nan 0.000 0.446 151 L N -0.252 120.948 121.223 -0.038 0.000 2.353 151 L HA -0.104 4.236 4.340 0.000 0.000 0.220 151 L C 2.102 178.952 176.870 -0.034 0.000 1.133 151 L CA 0.838 55.659 54.840 -0.031 0.000 0.798 151 L CB -0.654 41.404 42.059 -0.000 0.000 0.922 151 L HN 0.305 nan 8.230 nan 0.000 0.445 152 G N -0.779 108.005 108.800 -0.026 0.000 3.181 152 G HA2 -0.001 3.959 3.960 0.000 0.000 0.219 152 G HA3 -0.001 3.959 3.960 0.000 0.000 0.219 152 G C 0.353 175.217 174.900 -0.059 0.000 1.182 152 G CA -0.212 44.875 45.100 -0.021 0.000 0.791 152 G HN 0.216 nan 8.290 nan 0.000 0.537 153 N N 0.865 119.495 118.700 -0.117 0.000 2.284 153 N HA 0.199 4.939 4.740 0.000 0.000 0.300 153 N C -0.445 174.845 175.510 -0.366 0.000 1.047 153 N CA -0.611 52.330 53.050 -0.181 0.000 0.821 153 N CB 1.635 40.028 38.487 -0.157 0.000 1.337 153 N HN -0.035 nan 8.380 nan 0.000 0.482 154 K N 1.567 121.720 120.400 -0.412 0.000 2.034 154 K HA 0.167 4.487 4.320 0.000 0.000 0.225 154 K C -0.574 175.241 176.600 -1.308 0.000 1.190 154 K CA 0.097 55.886 56.287 -0.830 0.000 1.152 154 K CB -0.332 31.988 32.500 -0.300 0.000 1.300 154 K HN 0.204 nan 8.250 nan 0.000 0.268 155 V N 2.437 121.384 119.914 -1.611 0.000 2.924 155 V HA 0.062 4.182 4.120 0.000 0.000 0.300 155 V C -0.575 175.217 176.094 -0.503 0.000 1.227 155 V CA -0.983 60.830 62.300 -0.812 0.000 0.954 155 V CB 2.169 33.781 31.823 -0.352 0.000 1.055 155 V HN 0.624 nan 8.190 nan 0.000 0.429 156 H N 4.604 123.677 119.070 0.005 0.000 2.707 156 H HA 0.525 5.081 4.556 0.000 0.000 0.359 156 H C -0.501 174.794 175.328 -0.056 0.000 1.113 156 H CA 0.389 56.488 56.048 0.086 0.000 1.422 156 H CB 1.293 31.128 29.762 0.121 0.000 1.443 156 H HN 0.411 nan 8.280 nan 0.000 0.591 157 I N 3.160 123.769 120.570 0.064 0.000 2.447 157 I HA 0.173 4.343 4.170 0.000 0.000 0.287 157 I C -0.116 175.942 176.117 -0.099 0.000 1.023 157 I CA -0.769 60.500 61.300 -0.053 0.000 1.083 157 I CB 1.456 39.426 38.000 -0.049 0.000 1.245 157 I HN 0.120 nan 8.210 nan 0.000 0.434 158 K N 6.571 126.855 120.400 -0.192 0.000 2.323 158 K HA 0.592 4.912 4.320 0.000 0.000 0.259 158 K C -0.606 175.863 176.600 -0.218 0.000 0.947 158 K CA -0.643 55.506 56.287 -0.230 0.000 0.819 158 K CB 2.401 34.748 32.500 -0.256 0.000 1.109 158 K HN 0.577 nan 8.250 nan 0.000 0.429 159 R N 1.427 121.759 120.500 -0.280 0.000 2.758 159 R HA 0.401 4.741 4.340 0.000 0.000 0.265 159 R C -0.157 175.876 176.300 -0.445 0.000 1.016 159 R CA -0.506 55.464 56.100 -0.216 0.000 1.040 159 R CB 0.962 31.170 30.300 -0.153 0.000 1.152 159 R HN 0.533 nan 8.270 nan 0.000 0.503 160 Y N -0.162 119.968 120.300 -0.284 0.000 2.696 160 Y HA 0.135 4.685 4.550 0.000 0.000 0.255 160 Y C -0.085 175.446 175.900 -0.616 0.000 1.103 160 Y CA -0.428 57.470 58.100 -0.337 0.000 1.126 160 Y CB 0.585 39.005 38.460 -0.066 0.000 1.197 160 Y HN 0.642 nan 8.280 nan 0.000 0.574 161 D N -2.479 117.598 120.400 -0.539 0.000 2.503 161 D HA 0.233 4.873 4.640 0.000 0.000 0.218 161 D C 1.742 177.705 176.300 -0.562 0.000 1.183 161 D CA 0.389 54.131 54.000 -0.429 0.000 0.827 161 D CB 0.399 41.190 40.800 -0.016 0.000 1.034 161 D HN 0.224 nan 8.370 nan 0.000 0.510 162 G N -0.126 108.166 108.800 -0.848 0.000 2.189 162 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 162 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 162 G C 0.065 174.754 174.900 -0.352 0.000 0.975 162 G CA 0.725 45.580 45.100 -0.409 0.000 0.644 162 G HN 0.595 nan 8.290 nan 0.000 0.537 163 H N -0.279 118.708 119.070 -0.138 0.000 2.570 163 H HA 0.833 5.389 4.556 0.000 0.000 0.342 163 H C 0.434 175.713 175.328 -0.081 0.000 1.245 163 H CA 0.209 56.211 56.048 -0.076 0.000 1.318 163 H CB 1.960 31.686 29.762 -0.060 0.000 1.694 163 H HN 0.494 nan 8.280 nan 0.000 0.592 164 S N -0.584 115.176 115.700 0.099 0.000 2.710 164 S HA 0.118 4.588 4.470 0.000 0.000 0.274 164 S C -0.451 174.167 174.600 0.030 0.000 1.029 164 S CA -0.449 57.769 58.200 0.030 0.000 0.864 164 S CB 0.172 63.368 63.200 -0.006 0.000 1.103 164 S HN 0.738 nan 8.310 nan 0.000 0.460 165 I N -0.597 119.981 120.570 0.013 0.000 4.018 165 I HA 0.567 4.737 4.170 0.000 0.000 0.337 165 I C 0.682 176.805 176.117 0.011 0.000 1.327 165 I CA -0.092 61.215 61.300 0.012 0.000 1.100 165 I CB 0.018 38.022 38.000 0.006 0.000 1.025 165 I HN 0.342 nan 8.210 nan 0.000 0.396 166 K N 1.593 121.999 120.400 0.010 0.000 2.826 166 K HA 0.216 4.536 4.320 0.000 0.000 0.206 166 K C 1.292 177.899 176.600 0.011 0.000 1.116 166 K CA 0.609 56.904 56.287 0.012 0.000 1.045 166 K CB 0.834 33.344 32.500 0.016 0.000 0.758 166 K HN 0.436 nan 8.250 nan 0.000 0.465 167 S N 1.384 117.090 115.700 0.009 0.000 2.456 167 S HA -0.390 4.080 4.470 0.000 0.000 0.359 167 S C 1.279 175.883 174.600 0.007 0.000 1.227 167 S CA 1.563 59.766 58.200 0.005 0.000 1.598 167 S CB -1.288 61.916 63.200 0.007 0.000 1.444 167 S HN 0.474 nan 8.310 nan 0.000 0.483 168 A N 2.975 125.803 122.820 0.012 0.000 2.624 168 A HA 0.465 4.785 4.320 0.000 0.000 0.231 168 A C 0.615 178.215 177.584 0.027 0.000 1.034 168 A CA 0.391 52.438 52.037 0.017 0.000 0.754 168 A CB -0.672 18.340 19.000 0.019 0.000 0.953 168 A HN 1.776 nan 8.150 nan 0.000 0.509 169 A N 1.795 124.633 122.820 0.030 0.000 2.303 169 A HA 0.680 5.000 4.320 0.000 0.000 0.317 169 A C 0.694 178.323 177.584 0.074 0.000 1.149 169 A CA -0.009 52.058 52.037 0.050 0.000 0.822 169 A CB 0.513 19.533 19.000 0.032 0.000 1.131 169 A HN 2.356 nan 8.150 nan 0.000 0.493 170 A N 1.427 124.328 122.820 0.136 0.000 2.500 170 A HA 0.442 4.763 4.320 0.000 0.000 0.285 170 A C 1.375 179.010 177.584 0.084 0.000 1.183 170 A CA 0.379 52.504 52.037 0.146 0.000 0.851 170 A CB -0.745 18.414 19.000 0.265 0.000 1.091 170 A HN 1.952 nan 8.150 nan 0.000 0.521 171 A N 3.133 125.967 122.820 0.024 0.000 2.234 171 A HA -0.126 4.194 4.320 0.000 0.000 0.216 171 A C 1.171 178.715 177.584 -0.067 0.000 1.167 171 A CA 1.247 53.278 52.037 -0.011 0.000 0.698 171 A CB -0.566 18.426 19.000 -0.014 0.000 0.779 171 A HN 0.900 nan 8.150 nan 0.000 0.475 172 N N -0.828 117.781 118.700 -0.151 0.000 2.364 172 N HA 0.256 4.996 4.740 0.000 0.000 0.264 172 N C -1.142 174.111 175.510 -0.429 0.000 1.263 172 N CA -0.315 52.492 53.050 -0.405 0.000 0.959 172 N CB 0.471 38.489 38.487 -0.782 0.000 1.204 172 N HN 0.135 nan 8.380 nan 0.000 0.550 173 D N 0.685 120.715 120.400 -0.617 0.000 2.454 173 D HA 0.272 4.912 4.640 0.000 0.000 0.247 173 D C -1.626 174.445 176.300 -0.382 0.000 1.129 173 D CA -0.251 53.570 54.000 -0.298 0.000 0.877 173 D CB -0.092 40.621 40.800 -0.144 0.000 1.082 173 D HN 0.270 nan 8.370 nan 0.000 0.537 174 F N 1.764 121.775 119.950 0.102 0.000 2.482 174 F HA 0.204 4.732 4.527 0.000 0.000 0.331 174 F C 1.885 177.773 175.800 0.146 0.000 1.115 174 F CA -0.891 57.092 58.000 -0.030 0.000 0.955 174 F CB 2.200 40.968 39.000 -0.387 0.000 1.136 174 F HN 0.319 nan 8.300 nan 0.000 0.452 175 S N 0.198 116.073 115.700 0.292 0.000 2.402 175 S HA -0.144 4.327 4.470 0.000 0.000 0.229 175 S C 0.709 175.450 174.600 0.236 0.000 1.021 175 S CA 0.092 58.422 58.200 0.217 0.000 0.974 175 S CB -0.201 63.089 63.200 0.150 0.000 0.800 175 S HN 0.607 nan 8.310 nan 0.000 0.484 176 C N 3.033 122.466 119.300 0.223 0.000 2.319 176 C HA 0.716 5.176 4.460 0.000 0.000 0.335 176 C C 0.004 175.119 174.990 0.209 0.000 1.274 176 C CA -0.350 58.781 59.018 0.190 0.000 1.806 176 C CB 0.150 27.960 27.740 0.117 0.000 2.329 176 C HN 0.486 nan 8.230 nan 0.000 0.524 177 T N 5.153 119.841 114.554 0.223 0.000 2.829 177 T HA 0.548 4.898 4.350 0.000 0.000 0.280 177 T C -0.738 174.019 174.700 0.096 0.000 0.999 177 T CA -0.356 61.839 62.100 0.158 0.000 0.983 177 T CB 1.539 70.485 68.868 0.131 0.000 0.968 177 T HN 0.570 nan 8.240 nan 0.000 0.446 178 V N 3.931 123.823 119.914 -0.038 0.000 2.409 178 V HA 0.368 4.489 4.120 0.000 0.000 0.291 178 V C -0.843 175.162 176.094 -0.149 0.000 1.020 178 V CA -0.913 61.388 62.300 0.002 0.000 0.848 178 V CB 1.018 32.834 31.823 -0.012 0.000 0.990 178 V HN 0.875 nan 8.190 nan 0.000 0.430 179 H N 4.806 123.872 119.070 -0.007 0.000 2.519 179 H HA 0.594 5.150 4.556 0.000 0.000 0.316 179 H C -0.463 174.541 175.328 -0.541 0.000 1.065 179 H CA -0.536 55.400 56.048 -0.187 0.000 1.264 179 H CB 0.989 30.684 29.762 -0.111 0.000 1.413 179 H HN 0.496 nan 8.280 nan 0.000 0.465 180 L N 4.561 125.542 121.223 -0.403 0.000 2.262 180 L HA 0.394 4.734 4.340 0.000 0.000 0.288 180 L C -0.820 175.789 176.870 -0.435 0.000 1.035 180 L CA -0.461 54.180 54.840 -0.332 0.000 0.820 180 L CB -0.003 41.966 42.059 -0.150 0.000 1.204 180 L HN 0.396 nan 8.230 nan 0.000 0.424 181 F N 0.521 120.454 119.950 -0.028 0.000 2.458 181 F HA 0.397 4.924 4.527 0.000 0.000 0.330 181 F C 0.870 176.642 175.800 -0.046 0.000 1.082 181 F CA -0.640 57.314 58.000 -0.076 0.000 0.995 181 F CB 1.926 40.825 39.000 -0.168 0.000 1.170 181 F HN 0.363 nan 8.300 nan 0.000 0.478 182 S N 0.466 116.254 115.700 0.146 0.000 2.564 182 S HA 0.137 4.607 4.470 0.000 0.000 0.278 182 S C 1.115 175.765 174.600 0.083 0.000 1.333 182 S CA -0.116 58.134 58.200 0.084 0.000 1.048 182 S CB 0.626 63.858 63.200 0.054 0.000 0.900 182 S HN 0.769 nan 8.310 nan 0.000 0.505 183 S N 2.821 118.559 115.700 0.063 0.000 2.527 183 S HA 0.127 4.597 4.470 0.000 0.000 0.222 183 S C 0.293 174.920 174.600 0.045 0.000 0.985 183 S CA 0.113 58.344 58.200 0.052 0.000 0.921 183 S CB -0.302 62.925 63.200 0.045 0.000 0.772 183 S HN 0.825 nan 8.310 nan 0.000 0.529 184 E N 1.715 121.941 120.200 0.045 0.000 3.170 184 E HA 0.510 4.860 4.350 0.000 0.000 0.212 184 E C -0.140 176.486 176.600 0.043 0.000 1.143 184 E CA -0.432 55.992 56.400 0.040 0.000 1.139 184 E CB 0.420 30.141 29.700 0.036 0.000 1.346 184 E HN 0.537 nan 8.360 nan 0.000 0.432 185 G N 1.229 110.058 108.800 0.049 0.000 3.153 185 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 185 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 185 G C 0.107 175.024 174.900 0.028 0.000 0.995 185 G CA -0.699 44.432 45.100 0.050 0.000 0.783 185 G HN 0.417 nan 8.290 nan 0.000 0.551 186 I N 1.323 121.887 120.570 -0.011 0.000 3.196 186 I HA 0.197 4.367 4.170 0.000 0.000 0.248 186 I C 1.231 177.265 176.117 -0.138 0.000 1.105 186 I CA 0.494 61.699 61.300 -0.159 0.000 1.482 186 I CB 0.096 37.791 38.000 -0.509 0.000 1.400 186 I HN 0.785 nan 8.210 nan 0.000 0.464 187 N N 0.890 119.520 118.700 -0.116 0.000 3.038 187 N HA -0.170 4.570 4.740 0.000 0.000 0.257 187 N C -0.227 175.336 175.510 0.089 0.000 1.098 187 N CA 0.125 53.209 53.050 0.058 0.000 0.669 187 N CB -1.585 36.992 38.487 0.151 0.000 1.007 187 N HN 0.182 nan 8.380 nan 0.000 0.574 188 F N -0.279 119.806 119.950 0.225 0.000 2.802 188 F HA 0.039 4.566 4.527 0.000 0.000 0.300 188 F C 2.426 178.342 175.800 0.192 0.000 1.168 188 F CA 1.340 59.500 58.000 0.267 0.000 1.433 188 F CB 0.068 39.215 39.000 0.245 0.000 1.115 188 F HN 0.496 nan 8.300 nan 0.000 0.582 189 T N -2.648 112.055 114.554 0.249 0.000 2.976 189 T HA -0.081 4.269 4.350 0.000 0.000 0.257 189 T C 1.926 176.645 174.700 0.033 0.000 1.051 189 T CA 0.648 62.828 62.100 0.132 0.000 1.141 189 T CB -0.159 68.759 68.868 0.083 0.000 0.881 189 T HN 0.236 nan 8.240 nan 0.000 0.461 190 K N -0.082 120.282 120.400 -0.060 0.000 2.305 190 K HA 0.075 4.395 4.320 0.000 0.000 0.199 190 K C -0.643 175.618 176.600 -0.564 0.000 1.047 190 K CA 0.363 56.431 56.287 -0.364 0.000 0.976 190 K CB 0.277 32.444 32.500 -0.554 0.000 0.765 190 K HN 0.472 nan 8.250 nan 0.000 0.474 191 Y N 1.043 121.427 120.300 0.139 0.000 2.609 191 Y HA 0.361 4.911 4.550 0.000 0.000 0.350 191 Y C -2.606 173.516 175.900 0.371 0.000 1.050 191 Y CA -2.962 55.248 58.100 0.184 0.000 1.290 191 Y CB 1.292 39.845 38.460 0.155 0.000 1.094 191 Y HN 0.039 nan 8.280 nan 0.000 0.583 192 P HA 0.244 nan 4.420 nan 0.000 0.281 192 P C -0.208 177.466 177.300 0.622 0.000 1.264 192 P CA -0.587 62.825 63.100 0.520 0.000 0.824 192 P CB 1.289 33.185 31.700 0.327 0.000 1.092 193 I N 2.084 123.029 120.570 0.625 0.000 2.349 193 I HA 0.031 4.201 4.170 0.000 0.000 0.302 193 I C 1.603 177.962 176.117 0.403 0.000 1.180 193 I CA 0.251 61.887 61.300 0.560 0.000 1.405 193 I CB -0.855 37.328 38.000 0.304 0.000 1.474 193 I HN 0.469 nan 8.210 nan 0.000 0.632 194 K N 3.600 124.213 120.400 0.355 0.000 2.574 194 K HA -0.096 4.224 4.320 0.000 0.000 0.193 194 K C 1.576 178.304 176.600 0.213 0.000 1.035 194 K CA 0.449 56.878 56.287 0.237 0.000 0.982 194 K CB 0.223 32.827 32.500 0.174 0.000 0.795 194 K HN 0.520 nan 8.250 nan 0.000 0.491 195 S N 1.393 117.242 115.700 0.248 0.000 2.359 195 S HA -0.164 4.306 4.470 0.000 0.000 0.222 195 S C 0.390 175.072 174.600 0.136 0.000 1.038 195 S CA 2.308 60.620 58.200 0.186 0.000 1.051 195 S CB -0.129 63.068 63.200 -0.004 0.000 0.944 195 S HN 0.577 nan 8.310 nan 0.000 0.433 196 K N -0.282 120.211 120.400 0.154 0.000 3.291 196 K HA -0.149 4.171 4.320 0.000 0.000 0.290 196 K C -0.379 176.246 176.600 0.042 0.000 1.235 196 K CA 0.413 56.747 56.287 0.078 0.000 0.848 196 K CB -2.070 30.463 32.500 0.056 0.000 1.295 196 K HN 0.580 nan 8.250 nan 0.000 0.497 197 A N 0.668 123.529 122.820 0.068 0.000 2.597 197 A HA 0.585 4.905 4.320 0.000 0.000 0.292 197 A C -0.714 176.855 177.584 -0.025 0.000 1.057 197 A CA -0.900 51.139 52.037 0.004 0.000 0.674 197 A CB 0.975 19.978 19.000 0.006 0.000 1.278 197 A HN 0.323 nan 8.150 nan 0.000 0.416 198 R N -0.224 120.254 120.500 -0.037 0.000 2.694 198 R HA 0.504 4.844 4.340 0.000 0.000 0.268 198 R C -1.373 174.818 176.300 -0.181 0.000 1.061 198 R CA 0.031 56.099 56.100 -0.052 0.000 1.133 198 R CB -0.031 30.262 30.300 -0.012 0.000 1.020 198 R HN 0.337 nan 8.270 nan 0.000 0.475 199 F N 1.977 121.931 119.950 0.006 0.000 2.438 199 F HA 0.157 4.684 4.527 0.000 0.000 0.360 199 F C 0.731 176.540 175.800 0.014 0.000 1.118 199 F CA -0.130 57.853 58.000 -0.027 0.000 1.164 199 F CB 0.202 39.145 39.000 -0.095 0.000 1.131 199 F HN 0.517 nan 8.300 nan 0.000 0.527 203 I N 3.895 124.479 120.570 0.024 0.000 2.378 203 I HA 0.348 4.518 4.170 0.000 0.000 0.291 203 I C -0.514 175.609 176.117 0.011 0.000 0.992 203 I CA -0.594 60.719 61.300 0.022 0.000 1.154 203 I CB 1.637 39.657 38.000 0.033 0.000 1.315 203 I HN 0.545 nan 8.210 nan 0.000 0.448 204 C N 6.613 125.916 119.300 0.005 0.000 2.281 204 C HA 0.184 4.644 4.460 0.000 0.000 0.336 204 C C 1.415 176.421 174.990 0.027 0.000 1.217 204 C CA -0.405 58.622 59.018 0.014 0.000 1.730 204 C CB 0.191 27.937 27.740 0.010 0.000 2.338 204 C HN 0.728 nan 8.230 nan 0.000 0.521 205 L N 3.377 124.620 121.223 0.032 0.000 2.071 205 L HA 0.169 4.509 4.340 0.000 0.000 0.201 205 L C 0.889 177.804 176.870 0.074 0.000 1.076 205 L CA 1.946 56.813 54.840 0.046 0.000 0.755 205 L CB -0.250 41.829 42.059 0.034 0.000 0.915 205 L HN 0.636 nan 8.230 nan 0.000 0.445 206 D N -1.837 118.607 120.400 0.073 0.000 2.478 206 D HA 0.193 4.833 4.640 0.000 0.000 0.269 206 D C 0.944 177.287 176.300 0.072 0.000 1.232 206 D CA 0.738 54.786 54.000 0.079 0.000 1.059 206 D CB 0.689 41.534 40.800 0.075 0.000 1.104 206 D HN 0.231 nan 8.370 nan 0.000 0.566 207 T N -4.113 110.488 114.554 0.078 0.000 3.122 207 T HA 0.007 4.357 4.350 0.000 0.000 0.250 207 T C 1.522 176.263 174.700 0.069 0.000 1.067 207 T CA -0.040 62.108 62.100 0.082 0.000 0.966 207 T CB -0.097 68.835 68.868 0.105 0.000 1.002 207 T HN 0.260 nan 8.240 nan 0.000 0.542 208 T N 1.450 116.041 114.554 0.061 0.000 3.072 208 T HA 0.124 4.474 4.350 0.000 0.000 0.266 208 T C 0.567 175.292 174.700 0.042 0.000 1.127 208 T CA 0.158 62.288 62.100 0.050 0.000 1.107 208 T CB -0.569 68.329 68.868 0.050 0.000 0.910 208 T HN 0.282 nan 8.240 nan 0.000 0.513 209 V N 3.208 123.147 119.914 0.041 0.000 2.427 209 V HA 0.238 4.358 4.120 0.000 0.000 0.268 209 V C 0.033 176.138 176.094 0.019 0.000 1.046 209 V CA -0.672 61.646 62.300 0.029 0.000 0.970 209 V CB 1.054 32.892 31.823 0.025 0.000 1.001 209 V HN 0.310 nan 8.190 nan 0.000 0.476 210 D N 4.012 124.420 120.400 0.014 0.000 2.443 210 D HA 0.145 4.785 4.640 0.000 0.000 0.221 210 D C 1.389 177.687 176.300 -0.004 0.000 1.097 210 D CA -0.170 53.832 54.000 0.003 0.000 0.865 210 D CB 1.604 42.406 40.800 0.003 0.000 1.034 210 D HN 0.661 nan 8.370 nan 0.000 0.511 211 T N -0.231 114.313 114.554 -0.016 0.000 3.051 211 T HA -0.161 4.189 4.350 0.000 0.000 0.269 211 T C 1.784 176.473 174.700 -0.019 0.000 1.127 211 T CA 1.135 63.220 62.100 -0.024 0.000 1.107 211 T CB -0.100 68.740 68.868 -0.045 0.000 0.898 211 T HN 0.269 nan 8.240 nan 0.000 0.517 212 S N 0.717 116.405 115.700 -0.020 0.000 2.414 212 S HA 0.002 4.472 4.470 0.000 0.000 0.227 212 S C 1.102 175.705 174.600 0.004 0.000 1.022 212 S CA -0.258 57.932 58.200 -0.016 0.000 0.958 212 S CB -0.607 62.578 63.200 -0.025 0.000 0.797 212 S HN 0.639 nan 8.310 nan 0.000 0.493 213 Q N 1.041 120.847 119.800 0.009 0.000 2.450 213 Q HA 0.066 4.406 4.340 0.000 0.000 0.294 213 Q C 1.123 177.146 176.000 0.038 0.000 1.129 213 Q CA 0.259 56.076 55.803 0.023 0.000 0.970 213 Q CB 0.395 29.150 28.738 0.029 0.000 1.294 213 Q HN 0.362 nan 8.270 nan 0.000 0.453 214 K N 1.152 121.579 120.400 0.046 0.000 2.025 214 K HA -0.165 4.155 4.320 0.000 0.000 0.207 214 K C 1.495 178.145 176.600 0.085 0.000 1.049 214 K CA 1.658 57.977 56.287 0.054 0.000 0.933 214 K CB -0.112 32.410 32.500 0.037 0.000 0.714 214 K HN 0.717 nan 8.250 nan 0.000 0.438 215 D N 0.978 121.448 120.400 0.116 0.000 2.149 215 D HA -0.193 4.447 4.640 0.000 0.000 0.198 215 D C 1.764 178.135 176.300 0.118 0.000 0.990 215 D CA 1.206 55.331 54.000 0.208 0.000 0.839 215 D CB -0.412 40.586 40.800 0.330 0.000 0.948 215 D HN 0.126 nan 8.370 nan 0.000 0.460 216 I N 0.524 121.122 120.570 0.048 0.000 2.500 216 I HA -0.145 4.025 4.170 0.000 0.000 0.252 216 I C 2.552 178.661 176.117 -0.014 0.000 1.142 216 I CA 0.687 61.970 61.300 -0.029 0.000 1.451 216 I CB -0.337 37.650 38.000 -0.022 0.000 1.093 216 I HN -0.117 nan 8.210 nan 0.000 0.430 217 Q N -0.574 119.254 119.800 0.047 0.000 2.119 217 Q HA -0.221 4.119 4.340 0.000 0.000 0.201 217 Q C 2.236 178.292 176.000 0.094 0.000 0.972 217 Q CA 1.605 57.465 55.803 0.095 0.000 0.847 217 Q CB -0.550 28.255 28.738 0.112 0.000 0.903 217 Q HN 0.647 nan 8.270 nan 0.000 0.433 218 Y N 1.026 121.281 120.300 -0.076 0.000 2.128 218 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 218 Y C 2.108 177.943 175.900 -0.108 0.000 1.154 218 Y CA 1.170 59.189 58.100 -0.134 0.000 1.149 218 Y CB -0.185 38.109 38.460 -0.277 0.000 0.976 218 Y HN 0.009 nan 8.280 nan 0.000 0.505 219 L N 0.054 121.036 121.223 -0.401 0.000 2.012 219 L HA -0.293 4.047 4.340 0.000 0.000 0.210 219 L C 2.470 179.257 176.870 -0.138 0.000 1.073 219 L CA 1.540 56.100 54.840 -0.466 0.000 0.748 219 L CB -0.676 41.027 42.059 -0.593 0.000 0.891 219 L HN 0.336 nan 8.230 nan 0.000 0.431 220 L N -0.981 120.205 121.223 -0.062 0.000 2.083 220 L HA -0.185 4.155 4.340 0.000 0.000 0.209 220 L C 0.980 177.864 176.870 0.024 0.000 1.083 220 L CA 0.998 55.868 54.840 0.050 0.000 0.752 220 L CB -0.298 41.853 42.059 0.154 0.000 0.899 220 L HN 0.307 nan 8.230 nan 0.000 0.433 221 Q N -1.008 118.760 119.800 -0.054 0.000 2.503 221 Q HA 0.082 4.422 4.340 0.000 0.000 0.227 221 Q C -0.671 175.315 176.000 -0.023 0.000 1.109 221 Q CA -0.073 55.648 55.803 -0.135 0.000 0.922 221 Q CB 0.595 29.187 28.738 -0.242 0.000 1.249 221 Q HN 0.188 nan 8.270 nan 0.000 0.530 222 Y N 1.705 121.901 120.300 -0.174 0.000 2.675 222 Y HA 0.364 4.914 4.550 0.000 0.000 0.248 222 Y C -0.424 175.372 175.900 -0.174 0.000 1.161 222 Y CA 0.047 58.019 58.100 -0.213 0.000 1.203 222 Y CB 0.734 39.008 38.460 -0.310 0.000 1.262 222 Y HN 0.378 nan 8.280 nan 0.000 0.544 231 R N -0.208 120.294 120.500 0.004 0.000 2.139 231 R HA -0.080 4.260 4.340 0.000 0.000 0.243 231 R C 0.222 176.328 176.300 -0.323 0.000 1.145 231 R CA 1.482 57.479 56.100 -0.172 0.000 0.976 231 R CB -0.184 29.991 30.300 -0.209 0.000 0.866 231 R HN 0.244 nan 8.270 nan 0.000 0.449 232 Y N -0.493 119.816 120.300 0.014 0.000 2.393 232 Y HA 0.453 5.004 4.550 0.000 0.000 0.341 232 Y C 0.104 176.023 175.900 0.031 0.000 0.988 232 Y CA -1.248 56.861 58.100 0.015 0.000 1.078 232 Y CB 1.507 39.967 38.460 -0.001 0.000 1.203 232 Y HN -0.026 nan 8.280 nan 0.000 0.453 233 A N 4.549 127.476 122.820 0.177 0.000 2.462 233 A HA 0.427 4.747 4.320 0.000 0.000 0.243 233 A C -2.537 175.139 177.584 0.153 0.000 1.076 233 A CA -1.368 50.759 52.037 0.150 0.000 0.773 233 A CB -0.405 18.682 19.000 0.145 0.000 1.010 233 A HN 0.463 nan 8.150 nan 0.000 0.493 234 P HA 0.239 nan 4.420 nan 0.000 0.268 234 P C -0.748 176.625 177.300 0.123 0.000 1.204 234 P CA 0.306 63.543 63.100 0.229 0.000 0.768 234 P CB 0.333 32.381 31.700 0.580 0.000 0.842 235 I N 2.844 123.380 120.570 -0.056 0.000 2.331 235 I HA 0.351 4.521 4.170 0.000 0.000 0.292 235 I C 0.249 176.258 176.117 -0.179 0.000 0.998 235 I CA -0.799 60.441 61.300 -0.101 0.000 1.267 235 I CB 1.544 39.450 38.000 -0.157 0.000 1.386 235 I HN 0.092 nan 8.210 nan 0.000 0.476 236 V N 7.010 126.859 119.914 -0.108 0.000 2.483 236 V HA 0.558 4.678 4.120 0.000 0.000 0.297 236 V C -0.678 175.360 176.094 -0.093 0.000 1.027 236 V CA -0.529 61.652 62.300 -0.198 0.000 0.855 236 V CB 1.574 33.257 31.823 -0.233 0.000 0.995 236 V HN 0.765 nan 8.190 nan 0.000 0.424 237 R N 6.569 127.021 120.500 -0.081 0.000 2.295 237 R HA 0.609 4.949 4.340 0.000 0.000 0.324 237 R C -0.941 175.371 176.300 0.020 0.000 0.968 237 R CA -0.742 55.354 56.100 -0.007 0.000 0.837 237 R CB 1.795 32.106 30.300 0.018 0.000 1.133 237 R HN 0.718 nan 8.270 nan 0.000 0.450 238 L N 3.731 124.968 121.223 0.024 0.000 2.313 238 L HA 0.313 4.654 4.340 0.000 0.000 0.282 238 L C -0.440 176.451 176.870 0.035 0.000 1.092 238 L CA -0.530 54.323 54.840 0.021 0.000 0.831 238 L CB 0.940 43.020 42.059 0.035 0.000 1.159 238 L HN 0.344 nan 8.230 nan 0.000 0.442 239 V N 2.800 122.713 119.914 -0.002 0.000 2.623 239 V HA 0.474 4.594 4.120 0.000 0.000 0.304 239 V C 0.207 176.280 176.094 -0.034 0.000 1.054 239 V CA -0.810 61.509 62.300 0.031 0.000 0.882 239 V CB 1.793 33.699 31.823 0.137 0.000 1.002 239 V HN 0.819 nan 8.190 nan 0.000 0.424 240 A N 6.418 129.249 122.820 0.018 0.000 2.404 240 A HA 0.591 4.911 4.320 0.000 0.000 0.273 240 A C 0.364 177.982 177.584 0.057 0.000 1.144 240 A CA -0.427 51.611 52.037 0.002 0.000 0.806 240 A CB -0.085 18.924 19.000 0.014 0.000 1.080 240 A HN 0.833 nan 8.150 nan 0.000 0.509 241 I N 1.113 121.701 120.570 0.030 0.000 2.815 241 I HA -0.043 4.127 4.170 0.000 0.000 0.291 241 I C 0.211 176.493 176.117 0.274 0.000 1.209 241 I CA 0.274 61.697 61.300 0.204 0.000 1.431 241 I CB -0.724 37.376 38.000 0.166 0.000 1.351 241 I HN 0.811 nan 8.210 nan 0.000 0.585 242 N N 1.462 120.455 118.700 0.487 0.000 2.713 242 N HA -0.205 4.535 4.740 0.000 0.000 0.251 242 N C 0.280 175.871 175.510 0.135 0.000 1.117 242 N CA 1.296 54.467 53.050 0.201 0.000 0.770 242 N CB -1.500 37.055 38.487 0.113 0.000 1.137 242 N HN 0.980 nan 8.380 nan 0.000 0.566 243 S N -0.568 115.239 115.700 0.178 0.000 2.713 243 S HA 0.545 5.015 4.470 0.000 0.000 0.283 243 S C 1.486 176.167 174.600 0.134 0.000 1.161 243 S CA -0.458 57.808 58.200 0.111 0.000 0.999 243 S CB 1.781 65.031 63.200 0.084 0.000 1.039 243 S HN 0.022 nan 8.310 nan 0.000 0.548 244 I N 1.228 121.851 120.570 0.088 0.000 2.236 244 I HA -0.201 3.969 4.170 0.000 0.000 0.249 244 I C 1.533 177.735 176.117 0.143 0.000 1.102 244 I CA 1.903 63.261 61.300 0.095 0.000 1.365 244 I CB -1.029 37.002 38.000 0.053 0.000 1.051 244 I HN 0.752 nan 8.210 nan 0.000 0.420 245 D N -0.385 120.099 120.400 0.140 0.000 2.126 245 D HA -0.295 4.345 4.640 0.000 0.000 0.190 245 D C 2.143 178.583 176.300 0.233 0.000 1.001 245 D CA 2.080 56.177 54.000 0.161 0.000 0.841 245 D CB -0.503 40.375 40.800 0.130 0.000 0.949 245 D HN 0.654 nan 8.370 nan 0.000 0.446 246 H N -0.663 118.495 119.070 0.147 0.000 2.290 246 H HA -0.139 4.417 4.556 0.000 0.000 0.298 246 H C 2.235 177.636 175.328 0.120 0.000 1.087 246 H CA 1.650 57.792 56.048 0.157 0.000 1.291 246 H CB 0.052 29.904 29.762 0.151 0.000 1.369 246 H HN 0.161 nan 8.280 nan 0.000 0.492 247 C N 0.454 119.914 119.300 0.267 0.000 2.393 247 C HA -0.150 4.311 4.460 0.000 0.000 0.276 247 C C 2.729 177.895 174.990 0.294 0.000 1.215 247 C CA 1.091 60.263 59.018 0.255 0.000 1.743 247 C CB -0.999 26.902 27.740 0.268 0.000 2.044 247 C HN 0.610 nan 8.230 nan 0.000 0.464 248 R N 0.075 120.720 120.500 0.242 0.000 2.120 248 R HA -0.086 4.254 4.340 0.000 0.000 0.234 248 R C 2.222 178.714 176.300 0.320 0.000 1.123 248 R CA 0.953 57.222 56.100 0.282 0.000 0.975 248 R CB -0.417 30.043 30.300 0.266 0.000 0.866 248 R HN 0.471 nan 8.270 nan 0.000 0.446 249 L N -0.140 121.237 121.223 0.256 0.000 2.131 249 L HA -0.090 4.250 4.340 0.000 0.000 0.206 249 L C 1.924 178.900 176.870 0.177 0.000 1.087 249 L CA 1.541 56.501 54.840 0.200 0.000 0.767 249 L CB -0.436 41.728 42.059 0.176 0.000 0.917 249 L HN 0.100 nan 8.230 nan 0.000 0.441 250 F N -0.294 119.663 119.950 0.012 0.000 2.147 250 F HA -0.141 4.387 4.527 0.000 0.000 0.291 250 F C 2.142 177.896 175.800 -0.077 0.000 1.093 250 F CA 1.132 59.056 58.000 -0.127 0.000 1.263 250 F CB -0.462 38.364 39.000 -0.290 0.000 1.036 250 F HN -0.068 nan 8.300 nan 0.000 0.481 251 F N 1.360 121.355 119.950 0.076 0.000 2.333 251 F HA 0.037 4.564 4.527 0.000 0.000 0.300 251 F C 2.617 178.555 175.800 0.229 0.000 1.083 251 F CA 1.057 59.093 58.000 0.060 0.000 1.395 251 F CB -1.519 37.538 39.000 0.095 0.000 1.056 251 F HN 0.125 nan 8.300 nan 0.000 0.529 252 G N 0.446 109.512 108.800 0.444 0.000 2.432 252 G HA2 -0.253 3.708 3.960 0.000 0.000 0.219 252 G HA3 -0.253 3.708 3.960 0.000 0.000 0.219 252 G C 1.350 176.330 174.900 0.133 0.000 1.135 252 G CA 0.641 46.001 45.100 0.432 0.000 0.767 252 G HN 0.486 nan 8.290 nan 0.000 0.550 253 K N -0.379 120.011 120.400 -0.016 0.000 2.708 253 K HA 0.435 4.755 4.320 0.000 0.000 0.219 253 K C 0.945 177.421 176.600 -0.206 0.000 1.068 253 K CA 0.009 56.227 56.287 -0.115 0.000 1.212 253 K CB 0.414 32.824 32.500 -0.150 0.000 0.978 253 K HN 0.249 nan 8.250 nan 0.000 0.475 254 K N -0.433 119.857 120.400 -0.184 0.000 2.600 254 K HA 0.181 4.501 4.320 0.000 0.000 0.210 254 K C -0.395 175.739 176.600 -0.776 0.000 1.650 254 K CA 0.002 56.015 56.287 -0.457 0.000 1.024 254 K CB 0.658 32.852 32.500 -0.509 0.000 1.370 254 K HN 0.175 nan 8.250 nan 0.000 0.619 255 F N 0.288 120.301 119.950 0.105 0.000 2.885 255 F HA 0.244 4.771 4.527 0.000 0.000 0.389 255 F C -0.337 175.511 175.800 0.080 0.000 0.904 255 F CA -0.378 57.698 58.000 0.127 0.000 1.047 255 F CB 0.659 39.782 39.000 0.205 0.000 1.113 255 F HN -0.122 nan 8.300 nan 0.000 0.579 256 D N 1.362 121.874 120.400 0.186 0.000 10.869 256 D HA -0.172 4.468 4.640 0.000 0.000 0.365 256 D C 0.422 176.612 176.300 -0.183 0.000 3.075 256 D CA 1.426 55.403 54.000 -0.039 0.000 2.532 256 D CB 0.160 40.942 40.800 -0.030 0.000 1.131 256 D HN 0.237 nan 8.370 nan 0.000 0.972 257 K N -0.626 119.625 120.400 -0.247 0.000 2.009 257 K HA -0.300 4.020 4.320 0.000 0.000 0.262 257 K C -0.426 176.005 176.600 -0.281 0.000 1.647 257 K CA 1.815 57.977 56.287 -0.209 0.000 0.655 257 K CB -0.770 31.675 32.500 -0.091 0.000 0.797 257 K HN 0.731 nan 8.250 nan 0.000 0.855 258 N N 1.054 119.679 118.700 -0.124 0.000 2.458 258 N HA 0.076 4.816 4.740 0.000 0.000 0.274 258 N C -0.603 174.914 175.510 0.011 0.000 1.242 258 N CA 0.177 53.191 53.050 -0.060 0.000 0.904 258 N CB 0.763 39.228 38.487 -0.037 0.000 1.206 258 N HN 0.429 nan 8.380 nan 0.000 0.510 259 S N 0.325 116.049 115.700 0.041 0.000 2.576 259 S HA 0.094 4.564 4.470 0.000 0.000 0.272 259 S C 1.431 176.084 174.600 0.088 0.000 1.352 259 S CA -0.530 57.720 58.200 0.083 0.000 1.021 259 S CB 1.983 65.269 63.200 0.142 0.000 0.887 259 S HN 0.337 nan 8.310 nan 0.000 0.542 260 R N 1.054 121.585 120.500 0.051 0.000 2.081 260 R HA -0.107 4.233 4.340 0.000 0.000 0.235 260 R C 2.091 178.380 176.300 -0.018 0.000 1.131 260 R CA 1.960 58.075 56.100 0.024 0.000 0.960 260 R CB -0.488 29.815 30.300 0.005 0.000 0.856 260 R HN 0.868 nan 8.270 nan 0.000 0.436 261 E N -1.051 119.108 120.200 -0.069 0.000 2.150 261 E HA -0.229 4.121 4.350 0.000 0.000 0.193 261 E C 1.531 177.853 176.600 -0.464 0.000 0.985 261 E CA 1.174 57.381 56.400 -0.322 0.000 0.814 261 E CB -0.160 29.282 29.700 -0.429 0.000 0.752 261 E HN 0.429 nan 8.360 nan 0.000 0.466 262 Y N 1.105 121.248 120.300 -0.261 0.000 2.070 262 Y HA -0.278 4.272 4.550 0.000 0.000 0.279 262 Y C 2.318 178.129 175.900 -0.149 0.000 1.134 262 Y CA 1.491 59.507 58.100 -0.140 0.000 1.113 262 Y CB -0.354 38.129 38.460 0.038 0.000 0.981 262 Y HN 0.019 nan 8.280 nan 0.000 0.487 263 L N 0.985 122.251 121.223 0.071 0.000 2.043 263 L HA -0.247 4.093 4.340 0.000 0.000 0.212 263 L C 2.119 178.941 176.870 -0.081 0.000 1.075 263 L CA 2.105 56.932 54.840 -0.022 0.000 0.752 263 L CB -0.790 41.296 42.059 0.045 0.000 0.891 263 L HN 0.374 nan 8.230 nan 0.000 0.432 264 E N -0.832 119.347 120.200 -0.034 0.000 2.031 264 E HA -0.209 4.141 4.350 0.000 0.000 0.193 264 E C 1.961 178.524 176.600 -0.062 0.000 0.994 264 E CA 1.313 57.742 56.400 0.049 0.000 0.800 264 E CB -0.183 29.506 29.700 -0.019 0.000 0.752 264 E HN 0.556 nan 8.360 nan 0.000 0.447 265 N N 0.394 118.840 118.700 -0.423 0.000 2.188 265 N HA -0.117 4.623 4.740 0.000 0.000 0.184 265 N C 1.963 177.051 175.510 -0.704 0.000 1.018 265 N CA 0.777 53.366 53.050 -0.769 0.000 0.858 265 N CB -0.052 37.507 38.487 -1.546 0.000 0.989 265 N HN 0.004 nan 8.380 nan 0.000 0.426 266 V N 1.442 121.019 119.914 -0.561 0.000 2.307 266 V HA -0.205 3.916 4.120 0.000 0.000 0.245 266 V C 2.723 178.780 176.094 -0.062 0.000 1.045 266 V CA 2.216 64.382 62.300 -0.224 0.000 1.024 266 V CB -0.997 30.605 31.823 -0.369 0.000 0.651 266 V HN 0.519 nan 8.190 nan 0.000 0.449 267 T N -0.951 113.563 114.554 -0.066 0.000 2.737 267 T HA -0.135 4.215 4.350 0.000 0.000 0.265 267 T C 1.959 176.731 174.700 0.119 0.000 1.038 267 T CA 1.529 63.628 62.100 -0.002 0.000 1.144 267 T CB -0.564 68.252 68.868 -0.088 0.000 0.866 267 T HN 0.437 nan 8.240 nan 0.000 0.434 268 A N 2.603 125.564 122.820 0.236 0.000 1.908 268 A HA 0.402 4.722 4.320 0.000 0.000 0.218 268 A C 1.911 179.475 177.584 -0.034 0.000 1.181 268 A CA 1.291 53.384 52.037 0.093 0.000 0.627 268 A CB -1.426 17.605 19.000 0.052 0.000 0.818 268 A HN 0.938 nan 8.150 nan 0.000 0.445 272 I N 0.576 121.006 120.570 -0.234 0.000 2.406 272 I HA -0.062 4.108 4.170 0.000 0.000 0.249 272 I C 2.018 177.985 176.117 -0.251 0.000 1.122 272 I CA 1.562 62.656 61.300 -0.343 0.000 1.431 272 I CB 0.077 37.627 38.000 -0.751 0.000 1.087 272 I HN 0.271 nan 8.210 nan 0.000 0.424 273 L N 0.438 121.549 121.223 -0.187 0.000 2.395 273 L HA -0.068 4.272 4.340 0.000 0.000 0.218 273 L C 2.518 179.357 176.870 -0.052 0.000 1.130 273 L CA 0.400 55.186 54.840 -0.089 0.000 0.826 273 L CB -0.575 41.465 42.059 -0.033 0.000 0.941 273 L HN 0.258 nan 8.230 nan 0.000 0.451 274 R N 1.303 121.768 120.500 -0.057 0.000 2.228 274 R HA -0.282 4.058 4.340 0.000 0.000 0.264 274 R C 1.688 177.970 176.300 -0.030 0.000 1.179 274 R CA 2.358 58.436 56.100 -0.037 0.000 0.998 274 R CB -0.417 29.861 30.300 -0.036 0.000 0.885 274 R HN 0.600 nan 8.270 nan 0.000 0.466 275 D N -0.413 119.966 120.400 -0.036 0.000 2.213 275 D HA -0.132 4.508 4.640 0.000 0.000 0.205 275 D C 1.100 177.388 176.300 -0.020 0.000 0.961 275 D CA 0.825 54.809 54.000 -0.026 0.000 0.853 275 D CB -0.215 40.568 40.800 -0.029 0.000 0.967 275 D HN 0.436 nan 8.370 nan 0.000 0.496 276 R N 0.149 120.639 120.500 -0.017 0.000 2.362 276 R HA 0.346 4.686 4.340 0.000 0.000 0.227 276 R C 0.774 177.075 176.300 0.002 0.000 0.905 276 R CA -0.467 55.629 56.100 -0.008 0.000 1.067 276 R CB 0.205 30.504 30.300 -0.002 0.000 1.078 276 R HN 0.066 nan 8.270 nan 0.000 0.516 277 L N 2.225 123.447 121.223 -0.002 0.000 2.747 277 L HA -0.133 4.207 4.340 0.000 0.000 0.286 277 L C 0.721 177.588 176.870 -0.005 0.000 1.216 277 L CA 1.210 56.053 54.840 0.004 0.000 0.930 277 L CB 0.171 42.223 42.059 -0.012 0.000 1.216 277 L HN 0.701 nan 8.230 nan 0.000 0.486 278 G N 2.292 111.096 108.800 0.007 0.000 2.249 278 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 278 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 278 G C 0.174 175.044 174.900 -0.049 0.000 1.036 278 G CA 0.484 45.569 45.100 -0.025 0.000 0.824 278 G HN 0.924 nan 8.290 nan 0.000 0.504 279 T N -1.491 113.042 114.554 -0.034 0.000 2.786 279 T HA 0.705 5.055 4.350 0.000 0.000 0.283 279 T C 0.394 175.058 174.700 -0.060 0.000 0.992 279 T CA -1.007 61.060 62.100 -0.056 0.000 0.954 279 T CB 2.067 70.911 68.868 -0.040 0.000 0.934 279 T HN 0.454 nan 8.240 nan 0.000 0.440 280 L N 3.786 124.934 121.223 -0.125 0.000 2.467 280 L HA 0.360 4.700 4.340 0.000 0.000 0.270 280 L C -1.957 174.876 176.870 -0.063 0.000 1.205 280 L CA -2.016 52.742 54.840 -0.136 0.000 0.828 280 L CB -0.105 41.768 42.059 -0.311 0.000 1.101 280 L HN 0.426 nan 8.230 nan 0.000 0.479 281 P HA 0.139 nan 4.420 nan 0.000 0.272 281 P C -2.139 175.143 177.300 -0.029 0.000 1.230 281 P CA -1.294 61.787 63.100 -0.031 0.000 0.788 281 P CB 0.123 31.797 31.700 -0.044 0.000 0.949 282 P HA -0.223 nan 4.420 nan 0.000 0.216 282 P C 0.856 178.145 177.300 -0.018 0.000 1.153 282 P CA 1.610 64.695 63.100 -0.026 0.000 0.858 282 P CB -0.109 31.576 31.700 -0.026 0.000 0.789 283 D N -1.054 119.338 120.400 -0.013 0.000 2.116 283 D HA -0.147 4.494 4.640 0.000 0.000 0.193 283 D C 1.784 178.076 176.300 -0.013 0.000 0.998 283 D CA 1.113 55.108 54.000 -0.009 0.000 0.836 283 D CB -0.761 40.044 40.800 0.010 0.000 0.951 283 D HN 0.068 nan 8.370 nan 0.000 0.449 284 L N 0.575 121.806 121.223 0.015 0.000 2.313 284 L HA 0.049 4.390 4.340 0.000 0.000 0.214 284 L C 2.207 179.116 176.870 0.066 0.000 1.119 284 L CA 0.939 55.803 54.840 0.039 0.000 0.809 284 L CB -0.243 41.861 42.059 0.073 0.000 0.933 284 L HN -0.121 nan 8.230 nan 0.000 0.449 285 R N -0.110 120.396 120.500 0.011 0.000 2.094 285 R HA -0.179 4.161 4.340 0.000 0.000 0.239 285 R C -0.344 175.995 176.300 0.066 0.000 1.137 285 R CA 2.025 58.136 56.100 0.019 0.000 0.943 285 R CB -1.675 28.616 30.300 -0.015 0.000 0.850 285 R HN 0.334 nan 8.270 nan 0.000 0.433 286 P HA -0.162 nan 4.420 nan 0.000 0.216 286 P C 1.132 178.433 177.300 0.003 0.000 1.150 286 P CA 1.315 64.421 63.100 0.010 0.000 0.837 286 P CB -0.082 31.609 31.700 -0.014 0.000 0.786 287 I N -2.315 118.225 120.570 -0.049 0.000 2.151 287 I HA -0.310 3.861 4.170 0.000 0.000 0.243 287 I C 2.234 178.270 176.117 -0.134 0.000 1.080 287 I CA 1.864 63.075 61.300 -0.148 0.000 1.339 287 I CB -0.657 37.147 38.000 -0.327 0.000 1.039 287 I HN -0.022 nan 8.210 nan 0.000 0.409 288 Y N -0.241 119.999 120.300 -0.100 0.000 2.243 288 Y HA -0.209 4.341 4.550 0.000 0.000 0.293 288 Y C 2.991 178.858 175.900 -0.055 0.000 1.124 288 Y CA 1.532 59.584 58.100 -0.080 0.000 1.159 288 Y CB -0.467 37.943 38.460 -0.083 0.000 1.008 288 Y HN 0.113 nan 8.280 nan 0.000 0.527 289 S N -0.039 115.730 115.700 0.115 0.000 2.400 289 S HA -0.255 4.216 4.470 0.000 0.000 0.232 289 S C 1.762 176.386 174.600 0.040 0.000 1.025 289 S CA 1.457 59.693 58.200 0.060 0.000 0.993 289 S CB -0.269 62.959 63.200 0.045 0.000 0.808 289 S HN 0.356 nan 8.310 nan 0.000 0.478 290 Q N 1.248 121.067 119.800 0.032 0.000 2.329 290 Q HA 0.230 4.570 4.340 0.000 0.000 0.208 290 Q C 0.629 176.627 176.000 -0.004 0.000 0.934 290 Q CA 0.203 56.041 55.803 0.058 0.000 0.951 290 Q CB -0.338 28.450 28.738 0.083 0.000 1.017 290 Q HN 0.455 nan 8.270 nan 0.000 0.490 291 K N 0.217 120.574 120.400 -0.073 0.000 3.088 291 K HA -0.223 4.097 4.320 0.000 0.000 0.273 291 K C -0.451 175.943 176.600 -0.344 0.000 1.111 291 K CA 0.903 57.081 56.287 -0.182 0.000 0.803 291 K CB -1.377 31.020 32.500 -0.172 0.000 1.226 291 K HN 0.583 nan 8.250 nan 0.000 0.485 292 L N -1.385 119.672 121.223 -0.276 0.000 4.351 292 L HA -0.289 4.051 4.340 0.000 0.000 0.410 292 L C 1.230 177.993 176.870 -0.178 0.000 1.150 292 L CA 0.993 55.665 54.840 -0.280 0.000 0.961 292 L CB -1.646 40.231 42.059 -0.303 0.000 2.130 292 L HN 0.390 nan 8.230 nan 0.000 0.787 293 H N -1.239 117.827 119.070 -0.006 0.000 2.456 293 H HA -0.167 4.389 4.556 0.000 0.000 0.296 293 H C 1.798 177.143 175.328 0.027 0.000 1.079 293 H CA 1.873 57.933 56.048 0.019 0.000 1.322 293 H CB -0.085 29.690 29.762 0.022 0.000 1.388 293 H HN 0.588 nan 8.280 nan 0.000 0.538 294 Y N 1.300 121.594 120.300 -0.010 0.000 2.425 294 Y HA -0.195 4.355 4.550 0.000 0.000 0.285 294 Y C 1.950 177.783 175.900 -0.113 0.000 1.170 294 Y CA 0.966 59.021 58.100 -0.075 0.000 1.304 294 Y CB -0.321 38.053 38.460 -0.142 0.000 0.972 294 Y HN 0.113 nan 8.280 nan 0.000 0.558 295 L N -1.490 119.714 121.223 -0.032 0.000 2.607 295 L HA -0.004 4.336 4.340 0.000 0.000 0.228 295 L C 1.831 178.731 176.870 0.050 0.000 1.123 295 L CA -0.228 54.567 54.840 -0.075 0.000 0.890 295 L CB -0.067 41.934 42.059 -0.098 0.000 1.103 295 L HN 0.025 nan 8.230 nan 0.000 0.468 296 V N 0.292 120.239 119.914 0.056 0.000 2.295 296 V HA -0.301 3.819 4.120 0.000 0.000 0.246 296 V C 2.475 178.601 176.094 0.052 0.000 1.049 296 V CA 2.064 64.430 62.300 0.111 0.000 1.024 296 V CB -0.303 31.603 31.823 0.139 0.000 0.648 296 V HN 0.536 nan 8.190 nan 0.000 0.447 297 E N -0.884 119.311 120.200 -0.007 0.000 2.033 297 E HA -0.340 4.010 4.350 0.000 0.000 0.199 297 E C 2.055 178.654 176.600 -0.002 0.000 1.011 297 E CA 2.333 58.716 56.400 -0.028 0.000 0.815 297 E CB -0.318 29.336 29.700 -0.076 0.000 0.755 297 E HN 0.707 nan 8.360 nan 0.000 0.451 298 W N 1.107 122.324 121.300 -0.138 0.000 2.392 298 W HA -0.122 4.538 4.660 0.000 0.000 0.279 298 W C 1.803 178.293 176.519 -0.049 0.000 1.225 298 W CA 1.062 58.352 57.345 -0.091 0.000 1.233 298 W CB -0.079 29.305 29.460 -0.126 0.000 1.122 298 W HN 0.103 nan 8.180 nan 0.000 0.561 299 L N 0.175 121.418 121.223 0.033 0.000 2.217 299 L HA -0.138 4.203 4.340 0.000 0.000 0.211 299 L C 2.109 178.707 176.870 -0.453 0.000 1.107 299 L CA 1.462 56.191 54.840 -0.185 0.000 0.783 299 L CB -0.494 41.542 42.059 -0.037 0.000 0.919 299 L HN 0.055 nan 8.230 nan 0.000 0.442 300 E N -0.439 119.558 120.200 -0.338 0.000 2.216 300 E HA 0.037 4.387 4.350 0.000 0.000 0.192 300 E C 0.126 176.567 176.600 -0.265 0.000 0.973 300 E CA 0.249 56.463 56.400 -0.310 0.000 0.851 300 E CB 0.325 29.937 29.700 -0.146 0.000 0.804 300 E HN 0.459 nan 8.360 nan 0.000 0.477 301 N N 1.818 120.350 118.700 -0.280 0.000 2.851 301 N HA 0.149 4.889 4.740 0.000 0.000 0.248 301 N C -2.479 172.776 175.510 -0.426 0.000 1.221 301 N CA -1.154 51.742 53.050 -0.257 0.000 0.847 301 N CB 1.473 39.877 38.487 -0.139 0.000 1.150 301 N HN -0.059 nan 8.380 nan 0.000 0.507 302 P HA -0.050 nan 4.420 nan 0.000 0.242 302 P C 1.273 178.412 177.300 -0.268 0.000 1.198 302 P CA 1.034 63.647 63.100 -0.812 0.000 0.756 302 P CB 0.071 31.430 31.700 -0.569 0.000 0.911 303 T N -5.307 109.164 114.554 -0.139 0.000 3.040 303 T HA 0.091 4.441 4.350 0.000 0.000 0.252 303 T C 0.859 175.621 174.700 0.102 0.000 1.064 303 T CA -0.007 62.109 62.100 0.027 0.000 1.110 303 T CB -0.764 68.108 68.868 0.006 0.000 0.921 303 T HN -0.193 nan 8.240 nan 0.000 0.480 304 V N 3.680 123.634 119.914 0.068 0.000 2.999 304 V HA 0.192 4.312 4.120 0.000 0.000 0.307 304 V C -2.106 174.169 176.094 0.302 0.000 1.084 304 V CA -1.551 60.836 62.300 0.144 0.000 1.155 304 V CB -0.045 31.838 31.823 0.100 0.000 0.975 304 V HN 0.271 nan 8.190 nan 0.000 0.490 305 P HA -0.044 nan 4.420 nan 0.000 0.268 305 P C -0.136 177.243 177.300 0.132 0.000 1.205 305 P CA -0.271 62.947 63.100 0.198 0.000 0.771 305 P CB 0.362 32.140 31.700 0.129 0.000 0.858 306 W N 5.677 126.761 121.300 -0.360 0.000 2.417 306 W HA -0.006 4.654 4.660 0.000 0.000 0.332 306 W C -1.800 174.542 176.519 -0.295 0.000 1.413 306 W CA -1.380 55.517 57.345 -0.747 0.000 1.299 306 W CB 0.307 29.001 29.460 -1.277 0.000 1.304 306 W HN 0.487 nan 8.180 nan 0.000 0.565 307 P HA -0.063 nan 4.420 nan 0.000 0.223 307 P C 0.155 177.329 177.300 -0.210 0.000 1.151 307 P CA 1.258 64.169 63.100 -0.315 0.000 0.787 307 P CB 0.212 31.728 31.700 -0.307 0.000 0.788 308 L N -0.158 120.747 121.223 -0.531 0.000 2.399 308 L HA 0.395 4.735 4.340 0.000 0.000 0.265 308 L C -2.103 174.871 176.870 0.173 0.000 1.089 308 L CA -2.666 52.081 54.840 -0.154 0.000 0.802 308 L CB 0.109 42.072 42.059 -0.159 0.000 1.180 308 L HN -0.277 nan 8.230 nan 0.000 0.454 309 P HA 0.042 nan 4.420 nan 0.000 0.270 309 P C -1.051 176.432 177.300 0.306 0.000 1.223 309 P CA -0.324 62.932 63.100 0.259 0.000 0.785 309 P CB 0.379 32.267 31.700 0.313 0.000 0.923 310 D N 0.529 121.009 120.400 0.135 0.000 2.368 310 D HA 0.057 4.697 4.640 0.000 0.000 0.240 310 D C 0.705 176.677 176.300 -0.548 0.000 1.169 310 D CA -0.207 53.746 54.000 -0.079 0.000 0.906 310 D CB 0.294 41.067 40.800 -0.045 0.000 1.187 310 D HN 0.348 nan 8.370 nan 0.000 0.435 311 I N 2.187 122.027 120.570 -1.215 0.000 3.045 311 I HA -0.204 3.966 4.170 0.000 0.000 0.306 311 I C -0.110 175.493 176.117 -0.856 0.000 1.232 311 I CA 0.154 60.291 61.300 -1.938 0.000 1.415 311 I CB -0.250 37.016 38.000 -1.222 0.000 1.364 311 I HN 0.216 nan 8.210 nan 0.000 0.538 312 Y N 7.883 127.834 120.300 -0.581 0.000 2.712 312 Y HA 0.069 4.619 4.550 0.000 0.000 0.333 312 Y C -1.759 173.940 175.900 -0.335 0.000 1.225 312 Y CA -1.785 56.205 58.100 -0.184 0.000 1.499 312 Y CB -0.285 38.218 38.460 0.071 0.000 1.288 312 Y HN 0.522 nan 8.280 nan 0.000 0.575 313 P HA 0.201 nan 4.420 nan 0.000 0.274 313 P C -0.926 175.818 177.300 -0.927 0.000 1.237 313 P CA -0.276 62.320 63.100 -0.840 0.000 0.793 313 P CB 0.820 32.350 31.700 -0.284 0.000 0.977 314 L N 1.330 121.654 121.223 -1.498 0.000 2.346 314 L HA 0.461 4.801 4.340 0.000 0.000 0.274 314 L C 0.565 177.245 176.870 -0.317 0.000 1.007 314 L CA -1.105 53.286 54.840 -0.748 0.000 0.818 314 L CB 1.484 43.093 42.059 -0.750 0.000 1.284 314 L HN 0.207 nan 8.230 nan 0.000 0.424 315 K N 2.160 122.404 120.400 -0.259 0.000 2.355 315 K HA 0.156 4.476 4.320 0.000 0.000 0.270 315 K C -0.577 175.880 176.600 -0.238 0.000 1.003 315 K CA -0.442 55.642 56.287 -0.338 0.000 0.957 315 K CB 0.514 32.609 32.500 -0.674 0.000 0.939 315 K HN 0.529 nan 8.250 nan 0.000 0.482 316 Q N 2.702 122.463 119.800 -0.066 0.000 2.344 316 Q HA 0.101 4.441 4.340 0.000 0.000 0.253 316 Q C -0.873 175.029 176.000 -0.164 0.000 1.050 316 Q CA 0.005 55.814 55.803 0.010 0.000 0.912 316 Q CB 0.071 28.870 28.738 0.102 0.000 1.258 316 Q HN 0.367 nan 8.270 nan 0.000 0.443 317 Y N 0.847 121.155 120.300 0.013 0.000 2.307 317 Y HA 0.163 4.713 4.550 0.000 0.000 0.324 317 Y C 0.986 176.829 175.900 -0.095 0.000 1.238 317 Y CA -0.145 57.926 58.100 -0.048 0.000 1.280 317 Y CB 1.122 39.537 38.460 -0.076 0.000 1.248 317 Y HN 0.368 nan 8.280 nan 0.000 0.508 318 T N 0.900 115.490 114.554 0.060 0.000 2.929 318 T HA 0.224 4.574 4.350 0.000 0.000 0.284 318 T C 0.269 174.883 174.700 -0.143 0.000 1.014 318 T CA -0.824 61.260 62.100 -0.027 0.000 1.051 318 T CB 1.417 70.276 68.868 -0.015 0.000 1.028 318 T HN 0.676 nan 8.240 nan 0.000 0.485 322 V N 2.034 121.768 119.914 -0.299 0.000 2.358 322 V HA -0.163 3.957 4.120 0.000 0.000 0.246 322 V C 2.402 178.357 176.094 -0.232 0.000 1.047 322 V CA 1.943 64.021 62.300 -0.369 0.000 1.035 322 V CB -0.279 31.095 31.823 -0.748 0.000 0.658 322 V HN 0.191 nan 8.190 nan 0.000 0.452 323 E N -0.100 119.984 120.200 -0.192 0.000 2.038 323 E HA -0.280 4.070 4.350 0.000 0.000 0.195 323 E C 2.474 179.029 176.600 -0.075 0.000 1.000 323 E CA 1.537 57.871 56.400 -0.110 0.000 0.803 323 E CB -0.200 29.452 29.700 -0.079 0.000 0.750 323 E HN 0.417 nan 8.360 nan 0.000 0.448 324 R N 0.416 120.870 120.500 -0.077 0.000 2.081 324 R HA -0.139 4.201 4.340 0.000 0.000 0.235 324 R C 2.518 178.785 176.300 -0.055 0.000 1.131 324 R CA 1.546 57.614 56.100 -0.054 0.000 0.960 324 R CB -0.238 30.033 30.300 -0.048 0.000 0.856 324 R HN -0.002 nan 8.270 nan 0.000 0.436 325 S N 0.326 115.976 115.700 -0.084 0.000 2.356 325 S HA -0.048 4.422 4.470 0.000 0.000 0.223 325 S C 1.876 176.458 174.600 -0.030 0.000 1.032 325 S CA 0.984 59.136 58.200 -0.080 0.000 1.005 325 S CB -0.119 62.996 63.200 -0.141 0.000 0.867 325 S HN 0.360 nan 8.310 nan 0.000 0.449 326 L N 1.155 122.368 121.223 -0.017 0.000 2.275 326 L HA -0.008 4.332 4.340 0.000 0.000 0.215 326 L C 2.288 179.254 176.870 0.160 0.000 1.119 326 L CA 0.457 55.349 54.840 0.088 0.000 0.790 326 L CB -0.415 41.649 42.059 0.009 0.000 0.919 326 L HN 0.370 nan 8.230 nan 0.000 0.443 327 L N -0.008 121.253 121.223 0.063 0.000 1.970 327 L HA -0.241 4.099 4.340 0.000 0.000 0.212 327 L C 2.780 179.631 176.870 -0.033 0.000 1.071 327 L CA 2.342 57.199 54.840 0.028 0.000 0.751 327 L CB -1.042 41.008 42.059 -0.015 0.000 0.889 327 L HN 0.462 nan 8.230 nan 0.000 0.432 328 T N -3.439 111.092 114.554 -0.038 0.000 2.882 328 T HA -0.270 4.080 4.350 0.000 0.000 0.268 328 T C 1.476 176.161 174.700 -0.025 0.000 1.104 328 T CA 1.722 63.790 62.100 -0.053 0.000 1.118 328 T CB -0.261 68.600 68.868 -0.012 0.000 0.831 328 T HN 0.238 nan 8.240 nan 0.000 0.529 329 E N 0.701 120.906 120.200 0.008 0.000 2.028 329 E HA 0.119 4.469 4.350 0.000 0.000 0.190 329 E C 0.552 177.132 176.600 -0.033 0.000 0.984 329 E CA 0.239 56.652 56.400 0.021 0.000 0.800 329 E CB -0.280 29.452 29.700 0.054 0.000 0.758 329 E HN 0.401 nan 8.360 nan 0.000 0.448 330 V N 2.624 122.481 119.914 -0.095 0.000 2.599 330 V HA -0.009 4.111 4.120 0.000 0.000 0.300 330 V C 0.225 176.165 176.094 -0.257 0.000 1.034 330 V CA 0.685 62.905 62.300 -0.133 0.000 1.115 330 V CB 0.209 31.996 31.823 -0.060 0.000 0.934 330 V HN 0.331 nan 8.190 nan 0.000 0.485 331 H N 0.000 119.042 119.070 -0.047 0.000 2.539 331 H HA 0.000 4.556 4.556 0.000 0.000 0.296 331 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 331 H CB 0.000 29.744 29.762 -0.029 0.000 1.292 331 H HN 0.000 nan 8.280 nan 0.000 0.496