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 3o1q_1_A DATA FIRST_RESID 24 DATA SEQUENCE DNNAHVDNEF LILQVNDAVF PIGSYTHSFG LETYIQQKKV TNKESALEYL DATA SEQUENCE KANLSSQFLY TEMLSLKLTY ESALQQDLKK ILGVEEVIML STSPMELRLA DATA SEQUENCE NQKLGNRFIK TLQAMNELDM GEFFNAYAQK TKDPTHATSY GVFAASLGIE DATA SEQUENCE LKKALRHYLY AQTSNMVINC VKSVPLSQND GQKILLSLQS PFNQLIEKTL DATA SEQUENCE ELDESHLCTA 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.332 176.300 0.053 0.000 2.045 24 D CA 0.000 54.017 54.000 0.028 0.000 0.868 24 D CB 0.000 40.808 40.800 0.014 0.000 0.688 25 N N 0.390 119.124 118.700 0.056 0.000 2.364 25 N HA -0.098 4.710 4.740 0.113 0.000 0.183 25 N C 0.567 176.172 175.510 0.160 0.000 1.022 25 N CA 0.862 53.969 53.050 0.095 0.000 0.883 25 N CB 0.075 38.608 38.487 0.076 0.000 0.965 25 N HN 0.304 nan 8.380 nan 0.000 0.438 26 N N 0.256 118.994 118.700 0.064 0.000 2.279 26 N HA 0.203 5.010 4.740 0.113 0.000 0.226 26 N C 1.063 176.541 175.510 -0.055 0.000 1.126 26 N CA -0.093 52.925 53.050 -0.054 0.000 0.846 26 N CB 0.342 38.771 38.487 -0.097 0.000 1.050 26 N HN 0.108 nan 8.380 nan 0.000 0.502 27 A N 0.990 123.867 122.820 0.094 0.000 1.986 27 A HA -0.210 4.177 4.320 0.113 0.000 0.220 27 A C 1.649 179.291 177.584 0.097 0.000 1.171 27 A CA 1.399 53.489 52.037 0.089 0.000 0.640 27 A CB -0.738 18.326 19.000 0.106 0.000 0.811 27 A HN 0.538 nan 8.150 nan 0.000 0.451 28 H N -1.635 117.443 119.070 0.014 0.000 2.539 28 H HA 0.308 4.934 4.556 0.117 0.000 0.267 28 H C -0.110 175.235 175.328 0.027 0.000 0.982 28 H CA 0.366 56.424 56.048 0.017 0.000 1.146 28 H CB -1.074 28.694 29.762 0.011 0.000 1.382 28 H HN 0.170 nan 8.280 nan 0.000 0.577 29 V N 2.279 121.968 119.914 -0.375 0.000 2.439 29 V HA 0.130 4.317 4.120 0.113 0.000 0.282 29 V C -0.106 175.943 176.094 -0.074 0.000 1.039 29 V CA -0.645 61.499 62.300 -0.261 0.000 0.913 29 V CB 1.805 33.439 31.823 -0.315 0.000 0.983 29 V HN 0.231 nan 8.190 nan 0.000 0.460 30 D N 3.660 124.074 120.400 0.023 0.000 2.440 30 D HA 0.260 4.968 4.640 0.113 0.000 0.239 30 D C 0.775 177.111 176.300 0.059 0.000 1.084 30 D CA -0.436 53.613 54.000 0.082 0.000 0.843 30 D CB 1.165 42.115 40.800 0.250 0.000 1.097 30 D HN 0.371 nan 8.370 nan 0.000 0.531 31 N N 2.560 121.248 118.700 -0.020 0.000 2.289 31 N HA -0.135 4.673 4.740 0.113 0.000 0.184 31 N C 1.158 176.624 175.510 -0.074 0.000 1.016 31 N CA 0.680 53.699 53.050 -0.052 0.000 0.872 31 N CB 0.235 38.662 38.487 -0.101 0.000 0.973 31 N HN 0.611 nan 8.380 nan 0.000 0.433 32 E N -0.412 119.715 120.200 -0.121 0.000 2.153 32 E HA -0.106 4.312 4.350 0.113 0.000 0.194 32 E C 1.245 177.656 176.600 -0.314 0.000 0.988 32 E CA 0.760 57.010 56.400 -0.250 0.000 0.811 32 E CB -0.164 29.323 29.700 -0.354 0.000 0.746 32 E HN 0.408 nan 8.360 nan 0.000 0.466 33 F N 0.105 120.046 119.950 -0.014 0.000 2.317 33 F HA -0.013 4.622 4.527 0.180 0.000 0.293 33 F C 2.163 177.965 175.800 0.003 0.000 1.085 33 F CA 0.113 58.114 58.000 0.003 0.000 1.390 33 F CB -0.396 38.611 39.000 0.012 0.000 1.077 33 F HN -0.015 nan 8.300 nan 0.000 0.517 34 L N 0.322 121.646 121.223 0.168 0.000 2.083 34 L HA -0.143 4.264 4.340 0.113 0.000 0.209 34 L C 2.141 179.070 176.870 0.099 0.000 1.083 34 L CA 1.487 56.401 54.840 0.123 0.000 0.752 34 L CB -0.697 41.428 42.059 0.110 0.000 0.899 34 L HN 0.207 nan 8.230 nan 0.000 0.433 35 I N -1.346 119.248 120.570 0.040 0.000 2.361 35 I HA -0.307 3.930 4.170 0.113 0.000 0.251 35 I C 2.144 178.254 176.117 -0.011 0.000 1.133 35 I CA 1.163 62.459 61.300 -0.007 0.000 1.413 35 I CB 0.077 37.932 38.000 -0.243 0.000 1.073 35 I HN 0.297 nan 8.210 nan 0.000 0.424 36 L N 0.018 121.250 121.223 0.014 0.000 2.056 36 L HA -0.250 4.158 4.340 0.113 0.000 0.207 36 L C 2.599 179.539 176.870 0.117 0.000 1.078 36 L CA 1.393 56.305 54.840 0.121 0.000 0.749 36 L CB -0.758 41.398 42.059 0.162 0.000 0.901 36 L HN 0.363 nan 8.230 nan 0.000 0.433 37 Q N 0.309 120.162 119.800 0.090 0.000 2.084 37 Q HA -0.188 4.219 4.340 0.113 0.000 0.202 37 Q C 2.181 178.097 176.000 -0.141 0.000 0.978 37 Q CA 2.367 58.204 55.803 0.057 0.000 0.844 37 Q CB 0.036 28.823 28.738 0.083 0.000 0.898 37 Q HN 0.527 nan 8.270 nan 0.000 0.426 38 V N -1.755 117.946 119.914 -0.354 0.000 3.041 38 V HA 0.008 4.195 4.120 0.113 0.000 0.260 38 V C 1.248 177.188 176.094 -0.256 0.000 1.105 38 V CA 1.399 63.123 62.300 -0.959 0.000 1.125 38 V CB -0.322 31.029 31.823 -0.786 0.000 0.730 38 V HN 0.287 nan 8.190 nan 0.000 0.479 39 N N 0.524 119.259 118.700 0.059 0.000 2.280 39 N HA 0.061 4.869 4.740 0.113 0.000 0.192 39 N C 0.393 176.044 175.510 0.236 0.000 1.109 39 N CA 0.238 53.419 53.050 0.219 0.000 0.855 39 N CB 0.020 38.666 38.487 0.265 0.000 0.974 39 N HN 0.561 nan 8.380 nan 0.000 0.482 40 D N 0.664 121.179 120.400 0.192 0.000 2.424 40 D HA 0.096 4.804 4.640 0.113 0.000 0.244 40 D C 1.026 177.447 176.300 0.200 0.000 1.134 40 D CA -0.076 54.041 54.000 0.195 0.000 0.881 40 D CB 1.435 42.345 40.800 0.184 0.000 1.191 40 D HN 0.116 nan 8.370 nan 0.000 0.445 41 A N 3.283 126.180 122.820 0.128 0.000 2.032 41 A HA -0.174 4.213 4.320 0.113 0.000 0.221 41 A C 2.090 179.707 177.584 0.054 0.000 1.165 41 A CA 1.991 54.050 52.037 0.036 0.000 0.645 41 A CB -0.618 18.378 19.000 -0.006 0.000 0.807 41 A HN 0.609 nan 8.150 nan 0.000 0.453 42 V N -4.608 115.368 119.914 0.105 0.000 3.461 42 V HA 0.202 4.389 4.120 0.113 0.000 0.267 42 V C 1.032 177.212 176.094 0.145 0.000 1.186 42 V CA -0.138 62.218 62.300 0.094 0.000 1.154 42 V CB -1.383 30.488 31.823 0.081 0.000 0.802 42 V HN 0.292 nan 8.190 nan 0.000 0.474 43 F N 5.157 125.137 119.950 0.049 0.000 2.571 43 F HA 0.327 4.930 4.527 0.126 0.000 0.390 43 F C -1.680 174.141 175.800 0.035 0.000 1.043 43 F CA -2.701 55.333 58.000 0.057 0.000 1.164 43 F CB 0.510 39.579 39.000 0.115 0.000 1.049 43 F HN 0.142 nan 8.300 nan 0.000 0.552 44 P HA 0.119 nan 4.420 nan 0.000 0.231 44 P C 0.385 177.568 177.300 -0.195 0.000 1.811 44 P CA 0.344 63.322 63.100 -0.203 0.000 1.051 44 P CB -0.527 31.052 31.700 -0.202 0.000 1.951 45 I N -2.540 117.978 120.570 -0.086 0.000 4.154 45 I HA 0.505 4.743 4.170 0.113 0.000 0.334 45 I C 0.538 176.661 176.117 0.009 0.000 1.371 45 I CA -0.352 60.934 61.300 -0.023 0.000 1.110 45 I CB 0.312 38.364 38.000 0.087 0.000 1.085 45 I HN 0.236 nan 8.210 nan 0.000 0.398 46 G N 2.010 110.804 108.800 -0.010 0.000 2.661 46 G HA2 -0.142 3.886 3.960 0.113 0.000 0.685 46 G HA3 -0.142 3.886 3.960 0.113 0.000 0.685 46 G C -0.362 174.524 174.900 -0.022 0.000 1.298 46 G CA -0.331 44.764 45.100 -0.008 0.000 0.855 46 G HN 0.638 nan 8.290 nan 0.000 0.560 47 S N -0.057 115.627 115.700 -0.026 0.000 2.565 47 S HA 0.596 5.134 4.470 0.113 0.000 0.276 47 S C 0.237 174.869 174.600 0.053 0.000 1.326 47 S CA -0.636 57.524 58.200 -0.067 0.000 1.045 47 S CB 0.872 64.047 63.200 -0.041 0.000 0.918 47 S HN 0.816 nan 8.310 nan 0.000 0.505 48 Y N 1.432 121.722 120.300 -0.017 0.000 2.511 48 Y HA 0.168 4.784 4.550 0.109 0.000 0.347 48 Y C 2.093 177.905 175.900 -0.147 0.000 1.257 48 Y CA -0.540 57.498 58.100 -0.103 0.000 1.469 48 Y CB -0.173 38.238 38.460 -0.082 0.000 1.353 48 Y HN 0.902 nan 8.280 nan 0.000 0.617 49 T N -3.253 111.228 114.554 -0.122 0.000 3.145 49 T HA 0.063 4.481 4.350 0.113 0.000 0.255 49 T C 0.882 175.593 174.700 0.019 0.000 1.039 49 T CA -0.041 62.047 62.100 -0.019 0.000 0.928 49 T CB -0.414 68.456 68.868 0.002 0.000 1.029 49 T HN 0.608 nan 8.240 nan 0.000 0.554 50 H N 2.052 121.245 119.070 0.205 0.000 2.491 50 H HA -0.002 4.621 4.556 0.112 0.000 0.290 50 H C 2.597 178.041 175.328 0.194 0.000 1.050 50 H CA 1.395 57.545 56.048 0.171 0.000 1.309 50 H CB -0.299 29.520 29.762 0.095 0.000 1.392 50 H HN 0.657 nan 8.280 nan 0.000 0.554 51 S N 0.435 116.289 115.700 0.258 0.000 2.447 51 S HA -0.158 4.380 4.470 0.113 0.000 0.233 51 S C 2.014 176.734 174.600 0.200 0.000 1.006 51 S CA 0.364 58.679 58.200 0.191 0.000 0.957 51 S CB -0.821 62.451 63.200 0.120 0.000 0.773 51 S HN 0.267 nan 8.310 nan 0.000 0.507 52 F N 3.276 123.293 119.950 0.112 0.000 2.043 52 F HA 0.005 4.599 4.527 0.112 0.000 0.297 52 F C 2.086 177.965 175.800 0.131 0.000 1.118 52 F CA 1.730 59.792 58.000 0.103 0.000 1.202 52 F CB -0.691 38.365 39.000 0.094 0.000 0.965 52 F HN 0.382 nan 8.300 nan 0.000 0.482 53 G N -0.949 108.114 108.800 0.439 0.000 3.782 53 G HA2 0.284 4.312 3.960 0.113 0.000 0.288 53 G HA3 0.284 4.312 3.960 0.113 0.000 0.288 53 G C 0.490 175.629 174.900 0.399 0.000 1.300 53 G CA 0.134 45.475 45.100 0.402 0.000 1.261 53 G HN 0.389 nan 8.290 nan 0.000 0.591 54 L N -1.596 119.773 121.223 0.243 0.000 2.624 54 L HA 0.401 4.808 4.340 0.113 0.000 0.222 54 L C 2.134 179.051 176.870 0.078 0.000 1.046 54 L CA 0.968 55.883 54.840 0.126 0.000 0.872 54 L CB -0.042 42.043 42.059 0.043 0.000 1.190 54 L HN 0.210 nan 8.230 nan 0.000 0.487 55 E N -0.290 119.933 120.200 0.039 0.000 2.130 55 E HA -0.213 4.205 4.350 0.113 0.000 0.196 55 E C 1.655 178.254 176.600 -0.003 0.000 0.998 55 E CA 1.946 58.341 56.400 -0.008 0.000 0.806 55 E CB -0.359 29.311 29.700 -0.050 0.000 0.738 55 E HN 0.533 nan 8.360 nan 0.000 0.459 56 T N 0.406 114.968 114.554 0.014 0.000 2.777 56 T HA -0.155 4.262 4.350 0.113 0.000 0.266 56 T C 1.579 176.230 174.700 -0.083 0.000 1.040 56 T CA 1.138 63.207 62.100 -0.051 0.000 1.141 56 T CB -0.450 68.361 68.868 -0.095 0.000 0.868 56 T HN 0.226 nan 8.240 nan 0.000 0.444 57 Y N 0.907 121.159 120.300 -0.081 0.000 2.256 57 Y HA -0.017 4.601 4.550 0.115 0.000 0.288 57 Y C 2.208 178.034 175.900 -0.125 0.000 1.155 57 Y CA 0.721 58.750 58.100 -0.119 0.000 1.203 57 Y CB -0.498 37.803 38.460 -0.265 0.000 0.980 57 Y HN 0.195 nan 8.280 nan 0.000 0.530 58 I N -0.560 120.022 120.570 0.020 0.000 2.277 58 I HA -0.288 3.950 4.170 0.113 0.000 0.243 58 I C 2.216 178.320 176.117 -0.022 0.000 1.094 58 I CA 1.164 62.452 61.300 -0.020 0.000 1.393 58 I CB -0.417 37.561 38.000 -0.037 0.000 1.078 58 I HN 0.224 nan 8.210 nan 0.000 0.417 59 Q N 0.377 120.160 119.800 -0.028 0.000 2.112 59 Q HA -0.247 4.160 4.340 0.113 0.000 0.206 59 Q C 1.735 177.715 176.000 -0.033 0.000 0.987 59 Q CA 1.261 57.044 55.803 -0.032 0.000 0.858 59 Q CB -0.100 28.616 28.738 -0.038 0.000 0.905 59 Q HN 0.458 nan 8.270 nan 0.000 0.420 60 Q N 0.173 119.947 119.800 -0.044 0.000 2.415 60 Q HA 0.002 4.409 4.340 0.113 0.000 0.206 60 Q C -0.132 175.852 176.000 -0.026 0.000 0.946 60 Q CA 0.335 56.110 55.803 -0.047 0.000 0.951 60 Q CB 0.548 29.237 28.738 -0.083 0.000 1.026 60 Q HN 0.235 nan 8.270 nan 0.000 0.510 61 K N -0.292 120.098 120.400 -0.016 0.000 3.209 61 K HA -0.227 4.160 4.320 0.113 0.000 0.289 61 K C 0.948 177.553 176.600 0.009 0.000 1.191 61 K CA 1.076 57.360 56.287 -0.005 0.000 0.851 61 K CB -1.259 31.237 32.500 -0.007 0.000 1.242 61 K HN 0.169 nan 8.250 nan 0.000 0.480 62 K N 1.052 121.467 120.400 0.024 0.000 2.044 62 K HA 0.053 4.441 4.320 0.113 0.000 0.204 62 K C 0.499 177.138 176.600 0.065 0.000 1.045 62 K CA 1.121 57.449 56.287 0.069 0.000 0.951 62 K CB 0.519 33.101 32.500 0.137 0.000 0.738 62 K HN 0.063 nan 8.250 nan 0.000 0.443 63 V N 2.151 122.084 119.914 0.031 0.000 2.333 63 V HA 0.211 4.399 4.120 0.113 0.000 0.274 63 V C 0.545 176.624 176.094 -0.025 0.000 1.028 63 V CA 0.256 62.541 62.300 -0.025 0.000 0.851 63 V CB 0.980 32.716 31.823 -0.146 0.000 1.000 63 V HN 0.577 nan 8.190 nan 0.000 0.456 64 T N 0.007 114.554 114.554 -0.011 0.000 3.009 64 T HA 0.236 4.654 4.350 0.113 0.000 0.267 64 T C 0.362 175.057 174.700 -0.010 0.000 0.942 64 T CA 0.123 62.217 62.100 -0.010 0.000 0.883 64 T CB 0.228 69.094 68.868 -0.003 0.000 1.192 64 T HN 0.644 nan 8.240 nan 0.000 0.524 65 N N 0.067 118.762 118.700 -0.008 0.000 3.277 65 N HA 0.288 5.096 4.740 0.113 0.000 0.278 65 N C 0.375 175.882 175.510 -0.005 0.000 1.544 65 N CA -0.875 52.171 53.050 -0.006 0.000 0.869 65 N CB 1.416 39.902 38.487 -0.002 0.000 1.584 65 N HN -0.041 nan 8.380 nan 0.000 0.564 66 K N -0.112 120.285 120.400 -0.004 0.000 2.032 66 K HA -0.150 4.237 4.320 0.113 0.000 0.209 66 K C 0.796 177.394 176.600 -0.003 0.000 1.048 66 K CA 1.937 58.221 56.287 -0.005 0.000 0.927 66 K CB -0.139 32.357 32.500 -0.007 0.000 0.712 66 K HN 0.515 nan 8.250 nan 0.000 0.441 67 E N 0.551 120.750 120.200 -0.001 0.000 2.038 67 E HA -0.183 4.235 4.350 0.113 0.000 0.195 67 E C 2.072 178.679 176.600 0.012 0.000 1.000 67 E CA 2.056 58.456 56.400 0.001 0.000 0.803 67 E CB -0.240 29.461 29.700 0.002 0.000 0.750 67 E HN 0.490 nan 8.360 nan 0.000 0.448 68 S N 0.275 115.985 115.700 0.017 0.000 2.406 68 S HA 0.027 4.565 4.470 0.113 0.000 0.228 68 S C 2.198 176.827 174.600 0.049 0.000 1.020 68 S CA 0.727 58.947 58.200 0.034 0.000 0.965 68 S CB -0.274 62.945 63.200 0.031 0.000 0.798 68 S HN 0.277 nan 8.310 nan 0.000 0.488 69 A N 2.182 125.019 122.820 0.028 0.000 1.883 69 A HA 0.031 4.418 4.320 0.113 0.000 0.217 69 A C 2.232 179.863 177.584 0.078 0.000 1.186 69 A CA 1.661 53.727 52.037 0.049 0.000 0.624 69 A CB -1.015 17.994 19.000 0.014 0.000 0.822 69 A HN 0.524 nan 8.150 nan 0.000 0.444 70 L N -0.315 120.923 121.223 0.025 0.000 2.012 70 L HA -0.164 4.244 4.340 0.113 0.000 0.210 70 L C 2.203 179.068 176.870 -0.008 0.000 1.073 70 L CA 2.381 57.216 54.840 -0.008 0.000 0.748 70 L CB -0.595 41.448 42.059 -0.027 0.000 0.891 70 L HN 0.329 nan 8.230 nan 0.000 0.431 71 E N -1.170 119.041 120.200 0.017 0.000 2.110 71 E HA -0.271 4.146 4.350 0.113 0.000 0.193 71 E C 2.102 178.712 176.600 0.018 0.000 0.988 71 E CA 1.610 58.019 56.400 0.015 0.000 0.804 71 E CB -0.649 29.070 29.700 0.032 0.000 0.745 71 E HN 0.727 nan 8.360 nan 0.000 0.458 72 Y N 1.064 121.316 120.300 -0.080 0.000 2.181 72 Y HA -0.165 4.453 4.550 0.113 0.000 0.288 72 Y C 2.102 177.910 175.900 -0.153 0.000 1.146 72 Y CA 1.390 59.402 58.100 -0.146 0.000 1.164 72 Y CB -0.282 38.050 38.460 -0.213 0.000 0.982 72 Y HN -0.055 nan 8.280 nan 0.000 0.515 73 L N 0.332 121.424 121.223 -0.219 0.000 2.056 73 L HA -0.207 4.201 4.340 0.113 0.000 0.207 73 L C 2.488 179.196 176.870 -0.270 0.000 1.078 73 L CA 1.703 56.356 54.840 -0.313 0.000 0.749 73 L CB -0.527 41.455 42.059 -0.129 0.000 0.901 73 L HN 0.126 nan 8.230 nan 0.000 0.433 74 K N 0.003 120.303 120.400 -0.167 0.000 2.057 74 K HA -0.149 4.239 4.320 0.113 0.000 0.207 74 K C 2.235 178.769 176.600 -0.111 0.000 1.049 74 K CA 1.368 57.584 56.287 -0.119 0.000 0.931 74 K CB -0.261 32.191 32.500 -0.079 0.000 0.714 74 K HN 0.296 nan 8.250 nan 0.000 0.440 75 A N 1.620 124.358 122.820 -0.138 0.000 1.873 75 A HA -0.216 4.172 4.320 0.113 0.000 0.215 75 A C 1.940 179.447 177.584 -0.128 0.000 1.186 75 A CA 1.921 53.896 52.037 -0.102 0.000 0.616 75 A CB -0.661 18.289 19.000 -0.084 0.000 0.823 75 A HN 0.321 nan 8.150 nan 0.000 0.442 76 N N -0.086 118.442 118.700 -0.288 0.000 2.142 76 N HA -0.065 4.743 4.740 0.113 0.000 0.186 76 N C 1.552 176.999 175.510 -0.105 0.000 1.023 76 N CA 1.425 54.314 53.050 -0.268 0.000 0.852 76 N CB -0.362 37.785 38.487 -0.567 0.000 0.998 76 N HN 0.448 nan 8.380 nan 0.000 0.424 77 L N -0.243 120.895 121.223 -0.142 0.000 2.131 77 L HA -0.103 4.305 4.340 0.113 0.000 0.210 77 L C 1.904 178.852 176.870 0.130 0.000 1.092 77 L CA 1.374 56.203 54.840 -0.019 0.000 0.759 77 L CB -0.431 41.587 42.059 -0.068 0.000 0.903 77 L HN 0.338 nan 8.230 nan 0.000 0.435 78 S N -2.253 113.487 115.700 0.066 0.000 2.575 78 S HA 0.053 4.591 4.470 0.113 0.000 0.215 78 S C 1.249 175.956 174.600 0.179 0.000 0.966 78 S CA 0.125 58.383 58.200 0.096 0.000 0.911 78 S CB 0.096 63.333 63.200 0.063 0.000 0.780 78 S HN 0.478 nan 8.310 nan 0.000 0.514 79 S N 1.347 117.151 115.700 0.173 0.000 3.769 79 S HA 0.254 4.791 4.470 0.113 0.000 0.183 79 S C 1.593 176.353 174.600 0.266 0.000 0.903 79 S CA 0.069 58.398 58.200 0.215 0.000 1.413 79 S CB -0.585 62.679 63.200 0.107 0.000 0.753 79 S HN 0.281 nan 8.310 nan 0.000 0.773 80 Q N -0.320 119.592 119.800 0.186 0.000 2.170 80 Q HA -0.043 4.365 4.340 0.113 0.000 0.203 80 Q C 1.932 178.036 176.000 0.173 0.000 0.976 80 Q CA 1.399 57.306 55.803 0.175 0.000 0.858 80 Q CB -0.373 28.449 28.738 0.140 0.000 0.907 80 Q HN 0.633 nan 8.270 nan 0.000 0.433 81 F N 0.413 120.389 119.950 0.043 0.000 2.171 81 F HA -0.214 4.377 4.527 0.107 0.000 0.300 81 F C 1.678 177.470 175.800 -0.012 0.000 1.090 81 F CA 1.180 59.185 58.000 0.009 0.000 1.293 81 F CB -0.140 38.829 39.000 -0.051 0.000 1.013 81 F HN 0.231 nan 8.300 nan 0.000 0.486 82 L N -0.617 120.615 121.223 0.015 0.000 2.034 82 L HA -0.109 4.299 4.340 0.113 0.000 0.203 82 L C 1.839 178.539 176.870 -0.282 0.000 1.074 82 L CA 1.878 56.604 54.840 -0.190 0.000 0.748 82 L CB -1.404 40.539 42.059 -0.193 0.000 0.905 82 L HN 0.141 nan 8.230 nan 0.000 0.439 83 Y N -0.697 119.573 120.300 -0.049 0.000 2.561 83 Y HA -0.039 4.581 4.550 0.116 0.000 0.291 83 Y C 2.083 177.960 175.900 -0.040 0.000 1.141 83 Y CA 1.276 59.358 58.100 -0.029 0.000 1.303 83 Y CB -0.321 38.145 38.460 0.010 0.000 1.015 83 Y HN 0.241 nan 8.280 nan 0.000 0.547 84 T N -1.662 112.917 114.554 0.041 0.000 3.205 84 T HA -0.021 4.397 4.350 0.113 0.000 0.238 84 T C 1.542 176.169 174.700 -0.123 0.000 0.974 84 T CA 0.400 62.494 62.100 -0.010 0.000 1.246 84 T CB 0.045 68.926 68.868 0.022 0.000 1.007 84 T HN 0.132 nan 8.240 nan 0.000 0.414 85 E N 0.898 120.959 120.200 -0.231 0.000 2.006 85 E HA -0.028 4.390 4.350 0.113 0.000 0.192 85 E C 2.261 178.590 176.600 -0.451 0.000 0.993 85 E CA 1.033 57.222 56.400 -0.352 0.000 0.808 85 E CB -0.087 29.328 29.700 -0.475 0.000 0.764 85 E HN 0.324 nan 8.360 nan 0.000 0.449 86 M N 0.249 119.482 119.600 -0.612 0.000 2.117 86 M HA -0.167 4.381 4.480 0.113 0.000 0.262 86 M C 2.455 178.572 176.300 -0.306 0.000 1.065 86 M CA 0.920 55.943 55.300 -0.461 0.000 1.114 86 M CB -0.279 32.074 32.600 -0.411 0.000 1.361 86 M HN 0.209 nan 8.290 nan 0.000 0.408 87 L N 0.658 121.726 121.223 -0.260 0.000 2.083 87 L HA -0.144 4.264 4.340 0.113 0.000 0.209 87 L C 2.667 179.461 176.870 -0.127 0.000 1.083 87 L CA 2.264 57.001 54.840 -0.172 0.000 0.752 87 L CB -0.827 41.155 42.059 -0.130 0.000 0.899 87 L HN 0.382 nan 8.230 nan 0.000 0.433 88 S N -0.896 114.724 115.700 -0.133 0.000 2.382 88 S HA -0.240 4.297 4.470 0.113 0.000 0.228 88 S C 2.129 176.665 174.600 -0.107 0.000 1.027 88 S CA 1.469 59.613 58.200 -0.094 0.000 0.991 88 S CB -1.158 61.993 63.200 -0.082 0.000 0.823 88 S HN 0.549 nan 8.310 nan 0.000 0.469 89 L N 1.434 122.547 121.223 -0.184 0.000 2.017 89 L HA -0.101 4.307 4.340 0.113 0.000 0.208 89 L C 2.846 179.671 176.870 -0.076 0.000 1.073 89 L CA 2.033 56.768 54.840 -0.175 0.000 0.745 89 L CB -0.455 41.394 42.059 -0.350 0.000 0.894 89 L HN 0.383 nan 8.230 nan 0.000 0.432 90 K N 0.001 120.334 120.400 -0.111 0.000 2.032 90 K HA -0.216 4.171 4.320 0.113 0.000 0.209 90 K C 2.096 178.701 176.600 0.008 0.000 1.048 90 K CA 1.782 58.023 56.287 -0.076 0.000 0.927 90 K CB -0.226 32.208 32.500 -0.110 0.000 0.712 90 K HN 0.381 nan 8.250 nan 0.000 0.441 91 L N 0.856 122.073 121.223 -0.010 0.000 2.017 91 L HA -0.177 4.231 4.340 0.113 0.000 0.208 91 L C 2.782 179.669 176.870 0.028 0.000 1.073 91 L CA 2.002 56.850 54.840 0.012 0.000 0.745 91 L CB -0.927 41.134 42.059 0.004 0.000 0.894 91 L HN 0.471 nan 8.230 nan 0.000 0.432 92 T N -3.586 110.980 114.554 0.020 0.000 2.904 92 T HA -0.246 4.172 4.350 0.113 0.000 0.267 92 T C 1.795 176.512 174.700 0.028 0.000 1.059 92 T CA 0.838 62.943 62.100 0.009 0.000 1.137 92 T CB -0.620 68.227 68.868 -0.034 0.000 0.879 92 T HN 0.356 nan 8.240 nan 0.000 0.467 93 Y N 2.163 122.424 120.300 -0.065 0.000 2.097 93 Y HA -0.109 4.509 4.550 0.113 0.000 0.282 93 Y C 2.480 178.332 175.900 -0.079 0.000 1.152 93 Y CA 1.960 60.017 58.100 -0.071 0.000 1.136 93 Y CB -0.219 38.196 38.460 -0.075 0.000 0.975 93 Y HN 0.272 nan 8.280 nan 0.000 0.498 94 E N -0.624 119.688 120.200 0.187 0.000 2.077 94 E HA -0.187 4.231 4.350 0.113 0.000 0.193 94 E C 2.314 178.886 176.600 -0.047 0.000 0.989 94 E CA 1.478 57.927 56.400 0.081 0.000 0.800 94 E CB -0.201 29.546 29.700 0.078 0.000 0.746 94 E HN 0.366 nan 8.360 nan 0.000 0.452 95 S N 0.437 116.114 115.700 -0.038 0.000 2.402 95 S HA -0.093 4.445 4.470 0.113 0.000 0.229 95 S C 2.038 176.540 174.600 -0.164 0.000 1.021 95 S CA 0.781 58.945 58.200 -0.059 0.000 0.974 95 S CB -0.055 63.148 63.200 0.005 0.000 0.800 95 S HN 0.364 nan 8.310 nan 0.000 0.484 96 A N 1.585 124.287 122.820 -0.196 0.000 1.933 96 A HA 0.016 4.404 4.320 0.113 0.000 0.218 96 A C 2.034 179.270 177.584 -0.581 0.000 1.175 96 A CA 1.013 52.800 52.037 -0.418 0.000 0.628 96 A CB -0.679 18.217 19.000 -0.174 0.000 0.814 96 A HN 0.458 nan 8.150 nan 0.000 0.444 97 L N -0.673 120.301 121.223 -0.415 0.000 2.131 97 L HA -0.193 4.215 4.340 0.113 0.000 0.210 97 L C 2.269 178.961 176.870 -0.297 0.000 1.092 97 L CA 1.005 55.636 54.840 -0.349 0.000 0.759 97 L CB -0.468 41.433 42.059 -0.263 0.000 0.903 97 L HN 0.413 nan 8.230 nan 0.000 0.435 98 Q N 0.027 119.667 119.800 -0.266 0.000 2.444 98 Q HA -0.033 4.375 4.340 0.113 0.000 0.206 98 Q C 0.210 176.054 176.000 -0.262 0.000 0.948 98 Q CA 0.122 55.803 55.803 -0.202 0.000 0.946 98 Q CB 0.168 28.834 28.738 -0.121 0.000 1.027 98 Q HN 0.509 nan 8.270 nan 0.000 0.513 99 Q N 1.068 120.556 119.800 -0.519 0.000 2.451 99 Q HA -0.178 4.230 4.340 0.113 0.000 0.305 99 Q C -0.600 175.300 176.000 -0.167 0.000 1.345 99 Q CA 0.615 55.983 55.803 -0.726 0.000 0.854 99 Q CB -1.255 27.266 28.738 -0.363 0.000 1.162 99 Q HN 0.152 nan 8.270 nan 0.000 0.440 100 D N 0.435 120.790 120.400 -0.075 0.000 2.485 100 D HA 0.147 4.855 4.640 0.113 0.000 0.256 100 D C 0.420 176.873 176.300 0.255 0.000 1.141 100 D CA -0.385 53.677 54.000 0.103 0.000 0.942 100 D CB 0.770 41.586 40.800 0.026 0.000 1.003 100 D HN 0.228 nan 8.370 nan 0.000 0.507 101 L N 3.754 125.207 121.223 0.382 0.000 2.083 101 L HA -0.043 4.365 4.340 0.113 0.000 0.209 101 L C 2.078 179.031 176.870 0.138 0.000 1.083 101 L CA 1.735 56.730 54.840 0.258 0.000 0.752 101 L CB -0.334 41.772 42.059 0.077 0.000 0.899 101 L HN 0.230 nan 8.230 nan 0.000 0.433 102 K N -0.438 120.025 120.400 0.106 0.000 2.063 102 K HA -0.225 4.163 4.320 0.113 0.000 0.208 102 K C 2.106 178.744 176.600 0.064 0.000 1.048 102 K CA 1.713 58.040 56.287 0.067 0.000 0.928 102 K CB -0.026 32.505 32.500 0.051 0.000 0.713 102 K HN 0.357 nan 8.250 nan 0.000 0.442 103 K N 0.277 120.718 120.400 0.068 0.000 2.097 103 K HA -0.079 4.308 4.320 0.113 0.000 0.205 103 K C 2.114 178.750 176.600 0.060 0.000 1.050 103 K CA 1.199 57.517 56.287 0.053 0.000 0.938 103 K CB -0.072 32.453 32.500 0.041 0.000 0.718 103 K HN 0.193 nan 8.250 nan 0.000 0.442 104 I N 1.232 121.854 120.570 0.086 0.000 2.179 104 I HA -0.291 3.947 4.170 0.113 0.000 0.242 104 I C 2.146 178.321 176.117 0.097 0.000 1.088 104 I CA 1.267 62.618 61.300 0.084 0.000 1.357 104 I CB -0.262 37.795 38.000 0.095 0.000 1.051 104 I HN 0.104 nan 8.210 nan 0.000 0.409 105 L N 0.342 121.625 121.223 0.101 0.000 2.131 105 L HA -0.117 4.291 4.340 0.113 0.000 0.210 105 L C 2.651 179.554 176.870 0.055 0.000 1.092 105 L CA 1.338 56.227 54.840 0.081 0.000 0.759 105 L CB -1.119 40.973 42.059 0.055 0.000 0.903 105 L HN 0.324 nan 8.230 nan 0.000 0.435 106 G N -0.358 108.470 108.800 0.048 0.000 2.418 106 G HA2 -0.179 3.849 3.960 0.113 0.000 0.217 106 G HA3 -0.179 3.849 3.960 0.113 0.000 0.217 106 G C 1.605 176.525 174.900 0.033 0.000 1.158 106 G CA 0.793 45.914 45.100 0.034 0.000 0.771 106 G HN 0.175 nan 8.290 nan 0.000 0.545 107 V N 0.686 120.622 119.914 0.038 0.000 2.358 107 V HA -0.150 4.038 4.120 0.113 0.000 0.246 107 V C 2.679 178.794 176.094 0.035 0.000 1.047 107 V CA 2.148 64.467 62.300 0.032 0.000 1.035 107 V CB -0.437 31.403 31.823 0.028 0.000 0.658 107 V HN 0.468 nan 8.190 nan 0.000 0.452 108 E N -0.290 119.940 120.200 0.050 0.000 2.110 108 E HA -0.269 4.149 4.350 0.113 0.000 0.193 108 E C 2.222 178.845 176.600 0.037 0.000 0.988 108 E CA 1.320 57.752 56.400 0.054 0.000 0.804 108 E CB -0.076 29.675 29.700 0.085 0.000 0.745 108 E HN 0.699 nan 8.360 nan 0.000 0.458 109 E N 0.721 120.941 120.200 0.032 0.000 2.051 109 E HA -0.180 4.238 4.350 0.113 0.000 0.192 109 E C 2.157 178.768 176.600 0.019 0.000 0.991 109 E CA 1.136 57.549 56.400 0.022 0.000 0.799 109 E CB 0.133 29.844 29.700 0.019 0.000 0.748 109 E HN 0.024 nan 8.360 nan 0.000 0.449 110 V N 1.382 121.308 119.914 0.019 0.000 2.282 110 V HA -0.311 3.877 4.120 0.113 0.000 0.249 110 V C 2.404 178.508 176.094 0.017 0.000 1.057 110 V CA 1.990 64.300 62.300 0.017 0.000 1.032 110 V CB -0.442 31.392 31.823 0.018 0.000 0.645 110 V HN 0.351 nan 8.190 nan 0.000 0.447 111 I N -0.878 119.704 120.570 0.019 0.000 2.179 111 I HA -0.294 3.944 4.170 0.113 0.000 0.242 111 I C 2.560 178.685 176.117 0.014 0.000 1.088 111 I CA 1.809 63.119 61.300 0.017 0.000 1.357 111 I CB -0.466 37.545 38.000 0.018 0.000 1.051 111 I HN 0.323 nan 8.210 nan 0.000 0.409 112 M N 0.994 120.603 119.600 0.015 0.000 2.108 112 M HA -0.218 4.330 4.480 0.113 0.000 0.261 112 M C 2.194 178.498 176.300 0.007 0.000 1.066 112 M CA 2.064 57.370 55.300 0.010 0.000 1.107 112 M CB -0.539 32.069 32.600 0.012 0.000 1.356 112 M HN 0.230 nan 8.290 nan 0.000 0.406 113 L N -0.422 120.806 121.223 0.009 0.000 2.551 113 L HA -0.075 4.333 4.340 0.113 0.000 0.228 113 L C 1.654 178.528 176.870 0.007 0.000 1.153 113 L CA 0.337 55.182 54.840 0.007 0.000 0.851 113 L CB -0.265 41.799 42.059 0.008 0.000 0.959 113 L HN 0.267 nan 8.230 nan 0.000 0.451 114 S N -2.151 113.554 115.700 0.008 0.000 2.526 114 S HA 0.081 4.619 4.470 0.113 0.000 0.220 114 S C 0.776 175.381 174.600 0.008 0.000 1.017 114 S CA -0.146 58.060 58.200 0.010 0.000 0.930 114 S CB 0.539 63.748 63.200 0.015 0.000 0.856 114 S HN 0.221 nan 8.310 nan 0.000 0.497 115 T N 2.828 117.382 114.554 0.000 0.000 2.780 115 T HA 0.527 4.945 4.350 0.113 0.000 0.294 115 T C -0.221 174.466 174.700 -0.022 0.000 0.949 115 T CA 0.037 62.130 62.100 -0.012 0.000 1.074 115 T CB 1.118 69.973 68.868 -0.022 0.000 0.910 115 T HN -0.000 nan 8.240 nan 0.000 0.501 116 S N 3.745 119.429 115.700 -0.027 0.000 2.570 116 S HA 0.685 5.223 4.470 0.113 0.000 0.286 116 S C -2.261 172.300 174.600 -0.065 0.000 1.099 116 S CA -1.099 57.085 58.200 -0.027 0.000 0.913 116 S CB 1.855 65.060 63.200 0.007 0.000 1.085 116 S HN 0.578 nan 8.310 nan 0.000 0.480 117 P HA 0.258 nan 4.420 nan 0.000 0.293 117 P C 0.882 178.153 177.300 -0.049 0.000 1.304 117 P CA -0.701 62.389 63.100 -0.018 0.000 0.767 117 P CB 0.497 32.236 31.700 0.065 0.000 1.247 118 M N -0.163 119.434 119.600 -0.005 0.000 2.149 118 M HA -0.198 4.350 4.480 0.113 0.000 0.261 118 M C 1.415 177.708 176.300 -0.012 0.000 1.064 118 M CA 2.108 57.405 55.300 -0.005 0.000 1.102 118 M CB -0.461 32.148 32.600 0.015 0.000 1.369 118 M HN 0.260 nan 8.290 nan 0.000 0.408 119 E N 0.675 120.885 120.200 0.016 0.000 2.110 119 E HA -0.211 4.206 4.350 0.113 0.000 0.193 119 E C 1.747 178.314 176.600 -0.054 0.000 0.988 119 E CA 1.349 57.779 56.400 0.051 0.000 0.804 119 E CB -0.445 29.375 29.700 0.199 0.000 0.745 119 E HN 0.423 nan 8.360 nan 0.000 0.458 120 L N 0.801 121.850 121.223 -0.290 0.000 2.056 120 L HA -0.074 4.334 4.340 0.113 0.000 0.207 120 L C 2.217 178.974 176.870 -0.190 0.000 1.078 120 L CA 1.742 56.309 54.840 -0.455 0.000 0.749 120 L CB -0.336 41.258 42.059 -0.775 0.000 0.901 120 L HN -0.044 nan 8.230 nan 0.000 0.433 121 R N -0.627 119.798 120.500 -0.126 0.000 2.080 121 R HA -0.175 4.233 4.340 0.113 0.000 0.236 121 R C 2.313 178.597 176.300 -0.027 0.000 1.137 121 R CA 2.140 58.205 56.100 -0.058 0.000 0.943 121 R CB -0.435 29.843 30.300 -0.036 0.000 0.846 121 R HN 0.442 nan 8.270 nan 0.000 0.431 122 L N 0.077 121.290 121.223 -0.017 0.000 2.042 122 L HA -0.174 4.234 4.340 0.113 0.000 0.210 122 L C 2.732 179.611 176.870 0.015 0.000 1.076 122 L CA 1.387 56.230 54.840 0.006 0.000 0.749 122 L CB -0.622 41.447 42.059 0.016 0.000 0.893 122 L HN 0.354 nan 8.230 nan 0.000 0.432 123 A N 0.244 123.071 122.820 0.011 0.000 1.902 123 A HA -0.206 4.182 4.320 0.113 0.000 0.217 123 A C 2.043 179.644 177.584 0.029 0.000 1.181 123 A CA 1.912 53.967 52.037 0.030 0.000 0.623 123 A CB -0.530 18.496 19.000 0.044 0.000 0.818 123 A HN 0.432 nan 8.150 nan 0.000 0.443 124 N N -0.375 118.331 118.700 0.009 0.000 2.142 124 N HA -0.171 4.637 4.740 0.113 0.000 0.186 124 N C 1.861 177.402 175.510 0.052 0.000 1.023 124 N CA 1.531 54.598 53.050 0.029 0.000 0.852 124 N CB -0.520 37.973 38.487 0.010 0.000 0.998 124 N HN 0.757 nan 8.380 nan 0.000 0.424 125 Q N 0.967 120.790 119.800 0.038 0.000 2.124 125 Q HA -0.118 4.290 4.340 0.113 0.000 0.202 125 Q C 1.935 177.968 176.000 0.054 0.000 0.977 125 Q CA 1.356 57.185 55.803 0.045 0.000 0.850 125 Q CB 0.060 28.814 28.738 0.027 0.000 0.901 125 Q HN 0.265 nan 8.270 nan 0.000 0.429 126 K N -0.062 120.366 120.400 0.048 0.000 2.057 126 K HA -0.173 4.214 4.320 0.113 0.000 0.206 126 K C 2.104 178.746 176.600 0.070 0.000 1.050 126 K CA 1.014 57.331 56.287 0.050 0.000 0.935 126 K CB -0.117 32.408 32.500 0.041 0.000 0.715 126 K HN 0.202 nan 8.250 nan 0.000 0.439 127 L N 0.732 122.003 121.223 0.080 0.000 2.017 127 L HA -0.033 4.374 4.340 0.113 0.000 0.208 127 L C 2.168 179.128 176.870 0.150 0.000 1.073 127 L CA 2.250 57.149 54.840 0.099 0.000 0.745 127 L CB -1.001 41.117 42.059 0.098 0.000 0.894 127 L HN 0.309 nan 8.230 nan 0.000 0.432 128 G N -0.871 108.028 108.800 0.164 0.000 2.421 128 G HA2 -0.308 3.720 3.960 0.113 0.000 0.216 128 G HA3 -0.308 3.720 3.960 0.113 0.000 0.216 128 G C 1.509 176.557 174.900 0.246 0.000 1.171 128 G CA 0.774 46.013 45.100 0.231 0.000 0.775 128 G HN 0.425 nan 8.290 nan 0.000 0.543 129 N N 0.545 119.334 118.700 0.148 0.000 2.120 129 N HA -0.057 4.751 4.740 0.113 0.000 0.188 129 N C 2.392 177.975 175.510 0.121 0.000 1.024 129 N CA 0.715 53.830 53.050 0.108 0.000 0.852 129 N CB -0.253 38.266 38.487 0.052 0.000 1.003 129 N HN 0.341 nan 8.380 nan 0.000 0.424 130 R N -0.359 120.211 120.500 0.118 0.000 2.092 130 R HA -0.070 4.338 4.340 0.113 0.000 0.231 130 R C 2.065 178.438 176.300 0.123 0.000 1.119 130 R CA 0.757 56.905 56.100 0.080 0.000 0.970 130 R CB -0.454 29.875 30.300 0.047 0.000 0.864 130 R HN 0.194 nan 8.270 nan 0.000 0.440 131 F N 1.660 121.666 119.950 0.093 0.000 2.095 131 F HA -0.204 4.387 4.527 0.107 0.000 0.298 131 F C 1.986 177.935 175.800 0.247 0.000 1.104 131 F CA 1.493 59.612 58.000 0.199 0.000 1.232 131 F CB -0.170 38.994 39.000 0.273 0.000 0.987 131 F HN -0.125 nan 8.300 nan 0.000 0.475 132 I N 0.192 120.966 120.570 0.340 0.000 2.179 132 I HA -0.309 3.929 4.170 0.113 0.000 0.242 132 I C 2.338 178.537 176.117 0.136 0.000 1.088 132 I CA 1.202 62.683 61.300 0.302 0.000 1.357 132 I CB -0.516 37.652 38.000 0.280 0.000 1.051 132 I HN 0.026 nan 8.210 nan 0.000 0.409 133 K N 0.296 120.741 120.400 0.074 0.000 2.097 133 K HA -0.096 4.291 4.320 0.113 0.000 0.206 133 K C 2.112 178.689 176.600 -0.039 0.000 1.049 133 K CA 1.478 57.777 56.287 0.020 0.000 0.933 133 K CB -0.699 31.803 32.500 0.004 0.000 0.717 133 K HN 0.326 nan 8.250 nan 0.000 0.442 134 T N 2.251 116.737 114.554 -0.112 0.000 2.777 134 T HA -0.023 4.395 4.350 0.113 0.000 0.266 134 T C 2.049 176.657 174.700 -0.154 0.000 1.040 134 T CA 0.757 62.714 62.100 -0.238 0.000 1.141 134 T CB -0.113 68.428 68.868 -0.546 0.000 0.868 134 T HN 0.086 nan 8.240 nan 0.000 0.444 135 L N 0.767 121.920 121.223 -0.117 0.000 2.017 135 L HA -0.154 4.254 4.340 0.113 0.000 0.208 135 L C 2.893 179.761 176.870 -0.003 0.000 1.073 135 L CA 1.472 56.274 54.840 -0.063 0.000 0.745 135 L CB -0.566 41.389 42.059 -0.175 0.000 0.894 135 L HN 0.310 nan 8.230 nan 0.000 0.432 136 Q N -0.503 119.320 119.800 0.038 0.000 2.224 136 Q HA -0.147 4.260 4.340 0.113 0.000 0.203 136 Q C 2.328 178.346 176.000 0.030 0.000 0.970 136 Q CA 1.273 57.115 55.803 0.065 0.000 0.865 136 Q CB -0.172 28.624 28.738 0.097 0.000 0.922 136 Q HN 0.553 nan 8.270 nan 0.000 0.445 137 A N 0.590 123.411 122.820 0.001 0.000 2.067 137 A HA -0.059 4.329 4.320 0.113 0.000 0.219 137 A C 1.264 178.850 177.584 0.003 0.000 1.158 137 A CA 0.570 52.602 52.037 -0.008 0.000 0.661 137 A CB -0.219 18.759 19.000 -0.038 0.000 0.801 137 A HN 0.262 nan 8.150 nan 0.000 0.452 138 M N 2.301 121.909 119.600 0.013 0.000 3.011 138 M HA 0.027 4.575 4.480 0.113 0.000 0.292 138 M C 1.038 177.365 176.300 0.045 0.000 1.440 138 M CA -0.346 54.975 55.300 0.034 0.000 1.552 138 M CB -0.023 32.608 32.600 0.053 0.000 1.187 138 M HN 0.584 nan 8.290 nan 0.000 0.520 139 N N 1.620 120.344 118.700 0.041 0.000 2.364 139 N HA -0.202 4.606 4.740 0.113 0.000 0.183 139 N C 0.553 176.101 175.510 0.064 0.000 1.022 139 N CA 1.328 54.404 53.050 0.044 0.000 0.883 139 N CB -0.074 38.431 38.487 0.031 0.000 0.965 139 N HN 0.617 nan 8.380 nan 0.000 0.438 140 E N -0.111 120.141 120.200 0.088 0.000 2.502 140 E HA 0.041 4.458 4.350 0.113 0.000 0.194 140 E C -0.219 176.512 176.600 0.218 0.000 1.062 140 E CA -0.226 56.268 56.400 0.158 0.000 0.867 140 E CB 0.152 29.958 29.700 0.177 0.000 0.888 140 E HN 0.228 nan 8.360 nan 0.000 0.510 141 L N 1.751 123.040 121.223 0.109 0.000 2.265 141 L HA 0.251 4.659 4.340 0.113 0.000 0.289 141 L C -0.853 176.039 176.870 0.037 0.000 1.033 141 L CA -0.540 54.329 54.840 0.049 0.000 0.814 141 L CB 1.288 43.363 42.059 0.027 0.000 1.203 141 L HN -0.272 nan 8.230 nan 0.000 0.423 142 D N 5.135 125.552 120.400 0.027 0.000 2.380 142 D HA 0.162 4.870 4.640 0.113 0.000 0.230 142 D C 0.743 177.039 176.300 -0.006 0.000 1.154 142 D CA -0.264 53.753 54.000 0.028 0.000 0.859 142 D CB 0.960 41.784 40.800 0.041 0.000 1.045 142 D HN 0.501 nan 8.370 nan 0.000 0.495 143 M N 2.168 121.765 119.600 -0.005 0.000 2.558 143 M HA 0.202 4.750 4.480 0.113 0.000 0.255 143 M C 1.049 177.387 176.300 0.064 0.000 1.113 143 M CA 0.385 55.644 55.300 -0.067 0.000 1.097 143 M CB -1.120 31.334 32.600 -0.242 0.000 1.426 143 M HN 0.613 nan 8.290 nan 0.000 0.488 144 G N 0.977 109.836 108.800 0.098 0.000 2.712 144 G HA2 -0.187 3.840 3.960 0.113 0.000 0.686 144 G HA3 -0.187 3.840 3.960 0.113 0.000 0.686 144 G C 0.236 175.244 174.900 0.181 0.000 1.321 144 G CA 0.001 45.174 45.100 0.122 0.000 0.813 144 G HN 0.307 nan 8.290 nan 0.000 0.599 145 E N 0.195 120.485 120.200 0.150 0.000 2.110 145 E HA -0.076 4.341 4.350 0.113 0.000 0.193 145 E C 2.111 178.812 176.600 0.168 0.000 0.988 145 E CA 2.566 59.049 56.400 0.139 0.000 0.804 145 E CB -0.257 29.508 29.700 0.108 0.000 0.745 145 E HN 0.704 nan 8.360 nan 0.000 0.458 146 F N -0.313 119.693 119.950 0.094 0.000 2.102 146 F HA -0.113 4.481 4.527 0.112 0.000 0.298 146 F C 2.013 177.903 175.800 0.150 0.000 1.105 146 F CA 1.632 59.687 58.000 0.091 0.000 1.239 146 F CB -0.611 38.420 39.000 0.052 0.000 0.991 146 F HN 0.159 nan 8.300 nan 0.000 0.474 147 F N 1.385 121.419 119.950 0.140 0.000 2.134 147 F HA -0.267 4.330 4.527 0.116 0.000 0.299 147 F C 2.219 178.069 175.800 0.082 0.000 1.097 147 F CA 1.924 60.002 58.000 0.130 0.000 1.264 147 F CB -0.650 38.458 39.000 0.181 0.000 1.001 147 F HN -0.055 nan 8.300 nan 0.000 0.479 148 N N 0.825 119.654 118.700 0.216 0.000 2.104 148 N HA -0.210 4.598 4.740 0.113 0.000 0.190 148 N C 1.993 177.457 175.510 -0.077 0.000 1.024 148 N CA 1.639 54.745 53.050 0.094 0.000 0.853 148 N CB -0.958 37.588 38.487 0.099 0.000 1.008 148 N HN 0.428 nan 8.380 nan 0.000 0.424 149 A N 0.293 123.036 122.820 -0.128 0.000 1.898 149 A HA -0.160 4.228 4.320 0.113 0.000 0.216 149 A C 2.166 179.584 177.584 -0.277 0.000 1.181 149 A CA 1.078 53.000 52.037 -0.192 0.000 0.620 149 A CB -0.980 17.896 19.000 -0.206 0.000 0.819 149 A HN 0.412 nan 8.150 nan 0.000 0.442 150 Y N 0.956 120.939 120.300 -0.529 0.000 2.128 150 Y HA -0.177 4.442 4.550 0.115 0.000 0.284 150 Y C 2.557 178.224 175.900 -0.388 0.000 1.154 150 Y CA 1.459 59.252 58.100 -0.511 0.000 1.149 150 Y CB -0.721 37.364 38.460 -0.625 0.000 0.976 150 Y HN 0.286 nan 8.280 nan 0.000 0.505 151 A N 0.193 122.618 122.820 -0.658 0.000 1.933 151 A HA -0.247 4.140 4.320 0.113 0.000 0.218 151 A C 2.101 179.465 177.584 -0.368 0.000 1.175 151 A CA 1.924 53.616 52.037 -0.575 0.000 0.628 151 A CB -0.738 18.079 19.000 -0.305 0.000 0.814 151 A HN 0.709 nan 8.150 nan 0.000 0.444 152 Q N -0.879 118.762 119.800 -0.265 0.000 2.230 152 Q HA -0.053 4.355 4.340 0.113 0.000 0.202 152 Q C 1.600 177.490 176.000 -0.183 0.000 0.963 152 Q CA 1.205 56.903 55.803 -0.175 0.000 0.866 152 Q CB 0.045 28.710 28.738 -0.121 0.000 0.931 152 Q HN 0.466 nan 8.270 nan 0.000 0.452 153 K N -0.403 119.853 120.400 -0.239 0.000 2.370 153 K HA 0.091 4.479 4.320 0.113 0.000 0.194 153 K C 0.728 177.207 176.600 -0.202 0.000 1.070 153 K CA 0.177 56.355 56.287 -0.182 0.000 0.998 153 K CB 0.557 32.971 32.500 -0.142 0.000 0.911 153 K HN 0.017 nan 8.250 nan 0.000 0.533 154 T N 1.496 115.839 114.554 -0.351 0.000 2.902 154 T HA 0.040 4.458 4.350 0.113 0.000 0.301 154 T C 0.919 175.516 174.700 -0.171 0.000 1.012 154 T CA 0.601 62.513 62.100 -0.312 0.000 1.151 154 T CB 0.626 69.124 68.868 -0.616 0.000 0.946 154 T HN 0.108 nan 8.240 nan 0.000 0.542 155 K N 2.462 122.809 120.400 -0.089 0.000 2.329 155 K HA 0.155 4.543 4.320 0.113 0.000 0.198 155 K C 0.045 176.629 176.600 -0.027 0.000 1.085 155 K CA 0.166 56.421 56.287 -0.053 0.000 0.961 155 K CB 0.626 33.107 32.500 -0.032 0.000 0.971 155 K HN 0.550 nan 8.250 nan 0.000 0.502 156 D N 2.325 122.721 120.400 -0.007 0.000 2.749 156 D HA 0.171 4.878 4.640 0.113 0.000 0.338 156 D C -2.632 173.697 176.300 0.048 0.000 1.236 156 D CA -1.136 52.875 54.000 0.017 0.000 0.845 156 D CB 1.478 42.290 40.800 0.019 0.000 1.080 156 D HN 0.077 nan 8.370 nan 0.000 0.497 157 P HA 0.068 nan 4.420 nan 0.000 0.274 157 P C 0.110 177.486 177.300 0.127 0.000 1.231 157 P CA 0.028 63.204 63.100 0.125 0.000 0.790 157 P CB 1.351 33.120 31.700 0.116 0.000 0.951 158 T N -3.300 111.344 114.554 0.151 0.000 2.907 158 T HA 0.223 4.641 4.350 0.113 0.000 0.290 158 T C 1.120 175.924 174.700 0.173 0.000 1.066 158 T CA -0.486 61.693 62.100 0.132 0.000 1.012 158 T CB 1.078 69.993 68.868 0.078 0.000 1.184 158 T HN 0.554 nan 8.240 nan 0.000 0.522 159 H N 0.444 119.530 119.070 0.027 0.000 2.319 159 H HA -0.081 4.543 4.556 0.112 0.000 0.299 159 H C 2.224 177.453 175.328 -0.166 0.000 1.092 159 H CA 1.535 57.542 56.048 -0.068 0.000 1.302 159 H CB -0.257 29.492 29.762 -0.022 0.000 1.373 159 H HN 0.760 nan 8.280 nan 0.000 0.497 160 A N 0.205 122.924 122.820 -0.167 0.000 1.898 160 A HA -0.175 4.212 4.320 0.113 0.000 0.216 160 A C 2.600 180.047 177.584 -0.229 0.000 1.181 160 A CA 2.110 53.870 52.037 -0.462 0.000 0.620 160 A CB -1.057 17.691 19.000 -0.420 0.000 0.819 160 A HN 0.716 nan 8.150 nan 0.000 0.442 161 T N -2.791 111.721 114.554 -0.070 0.000 2.777 161 T HA -0.094 4.324 4.350 0.113 0.000 0.266 161 T C 2.023 176.749 174.700 0.043 0.000 1.040 161 T CA 1.752 63.848 62.100 -0.007 0.000 1.141 161 T CB -0.619 68.276 68.868 0.045 0.000 0.868 161 T HN 0.271 nan 8.240 nan 0.000 0.444 162 S N 0.730 116.533 115.700 0.172 0.000 2.382 162 S HA -0.026 4.512 4.470 0.113 0.000 0.228 162 S C 1.618 176.481 174.600 0.438 0.000 1.027 162 S CA 1.038 59.465 58.200 0.379 0.000 0.991 162 S CB -0.675 62.906 63.200 0.636 0.000 0.823 162 S HN 0.652 nan 8.310 nan 0.000 0.469 163 Y N 2.484 122.760 120.300 -0.039 0.000 2.224 163 Y HA -0.069 4.541 4.550 0.100 0.000 0.289 163 Y C 2.370 178.407 175.900 0.228 0.000 1.146 163 Y CA 1.229 59.333 58.100 0.006 0.000 1.182 163 Y CB -0.887 37.299 38.460 -0.458 0.000 0.983 163 Y HN 0.230 nan 8.280 nan 0.000 0.524 164 G N -0.391 108.526 108.800 0.195 0.000 2.446 164 G HA2 -0.266 3.761 3.960 0.113 0.000 0.217 164 G HA3 -0.266 3.761 3.960 0.113 0.000 0.217 164 G C 1.631 176.608 174.900 0.128 0.000 1.168 164 G CA 1.606 46.802 45.100 0.161 0.000 0.771 164 G HN 0.363 nan 8.290 nan 0.000 0.551 165 V N 0.788 120.760 119.914 0.097 0.000 2.358 165 V HA -0.103 4.085 4.120 0.113 0.000 0.246 165 V C 2.342 178.602 176.094 0.276 0.000 1.047 165 V CA 1.751 64.107 62.300 0.093 0.000 1.035 165 V CB -0.791 30.925 31.823 -0.179 0.000 0.658 165 V HN 0.437 nan 8.190 nan 0.000 0.452 166 F N 2.168 122.283 119.950 0.275 0.000 2.095 166 F HA -0.207 4.381 4.527 0.103 0.000 0.298 166 F C 2.267 178.009 175.800 -0.097 0.000 1.104 166 F CA 1.885 59.923 58.000 0.064 0.000 1.232 166 F CB -0.621 38.484 39.000 0.175 0.000 0.987 166 F HN 0.056 nan 8.300 nan 0.000 0.475 167 A N 0.777 123.344 122.820 -0.422 0.000 1.898 167 A HA 0.004 4.392 4.320 0.113 0.000 0.216 167 A C 2.442 179.817 177.584 -0.347 0.000 1.181 167 A CA 1.761 53.476 52.037 -0.537 0.000 0.620 167 A CB -1.629 17.277 19.000 -0.157 0.000 0.819 167 A HN 0.609 nan 8.150 nan 0.000 0.442 168 A N -0.523 122.051 122.820 -0.411 0.000 1.902 168 A HA -0.073 4.315 4.320 0.113 0.000 0.217 168 A C 2.409 179.752 177.584 -0.402 0.000 1.181 168 A CA 2.049 53.638 52.037 -0.747 0.000 0.623 168 A CB -0.845 17.587 19.000 -0.947 0.000 0.818 168 A HN 0.445 nan 8.150 nan 0.000 0.443 169 S N -0.425 115.118 115.700 -0.261 0.000 2.399 169 S HA -0.009 4.528 4.470 0.113 0.000 0.231 169 S C 1.464 175.937 174.600 -0.212 0.000 1.022 169 S CA 1.244 59.356 58.200 -0.147 0.000 0.983 169 S CB -0.261 62.942 63.200 0.005 0.000 0.803 169 S HN 0.513 nan 8.310 nan 0.000 0.480 170 L N 0.233 121.254 121.223 -0.338 0.000 2.607 170 L HA 0.280 4.687 4.340 0.113 0.000 0.228 170 L C 1.434 178.161 176.870 -0.238 0.000 1.123 170 L CA 0.241 54.895 54.840 -0.310 0.000 0.890 170 L CB -0.206 41.579 42.059 -0.457 0.000 1.103 170 L HN 0.454 nan 8.230 nan 0.000 0.468 171 G N 1.411 110.077 108.800 -0.223 0.000 2.160 171 G HA2 -0.272 3.756 3.960 0.113 0.000 0.244 171 G HA3 -0.272 3.756 3.960 0.113 0.000 0.244 171 G C 0.150 174.989 174.900 -0.102 0.000 1.022 171 G CA -0.229 44.784 45.100 -0.145 0.000 0.741 171 G HN 0.289 nan 8.290 nan 0.000 0.508 172 I N 0.898 121.394 120.570 -0.123 0.000 2.496 172 I HA 0.161 4.399 4.170 0.113 0.000 0.285 172 I C 1.141 177.287 176.117 0.049 0.000 1.080 172 I CA -0.426 60.829 61.300 -0.076 0.000 1.404 172 I CB 0.967 38.870 38.000 -0.161 0.000 1.403 172 I HN 0.211 nan 8.210 nan 0.000 0.539 173 E N 4.926 125.132 120.200 0.009 0.000 2.442 173 E HA -0.090 4.328 4.350 0.113 0.000 0.262 173 E C 0.680 177.223 176.600 -0.094 0.000 1.004 173 E CA -0.326 56.077 56.400 0.005 0.000 0.928 173 E CB 0.992 30.681 29.700 -0.019 0.000 0.937 173 E HN 0.526 nan 8.360 nan 0.000 0.446 174 L N 6.066 127.129 121.223 -0.267 0.000 2.017 174 L HA -0.172 4.236 4.340 0.113 0.000 0.208 174 L C 1.996 178.689 176.870 -0.295 0.000 1.073 174 L CA 1.934 56.399 54.840 -0.625 0.000 0.745 174 L CB -0.326 41.250 42.059 -0.806 0.000 0.894 174 L HN 0.561 nan 8.230 nan 0.000 0.432 175 K N -0.436 119.862 120.400 -0.170 0.000 2.057 175 K HA -0.225 4.163 4.320 0.113 0.000 0.207 175 K C 2.217 178.801 176.600 -0.026 0.000 1.049 175 K CA 1.668 57.900 56.287 -0.092 0.000 0.931 175 K CB -0.203 32.259 32.500 -0.064 0.000 0.714 175 K HN 0.327 nan 8.250 nan 0.000 0.440 176 K N 0.929 121.330 120.400 0.002 0.000 2.026 176 K HA -0.147 4.241 4.320 0.113 0.000 0.208 176 K C 2.144 178.858 176.600 0.189 0.000 1.048 176 K CA 1.303 57.651 56.287 0.103 0.000 0.929 176 K CB -0.126 32.419 32.500 0.075 0.000 0.713 176 K HN 0.115 nan 8.250 nan 0.000 0.439 177 A N 1.424 124.300 122.820 0.093 0.000 1.883 177 A HA -0.164 4.224 4.320 0.113 0.000 0.217 177 A C 2.153 179.915 177.584 0.296 0.000 1.186 177 A CA 1.501 53.658 52.037 0.200 0.000 0.624 177 A CB -0.695 18.341 19.000 0.060 0.000 0.822 177 A HN 0.341 nan 8.150 nan 0.000 0.444 178 L N -1.153 120.131 121.223 0.101 0.000 2.046 178 L HA -0.201 4.207 4.340 0.113 0.000 0.208 178 L C 2.918 179.834 176.870 0.078 0.000 1.077 178 L CA 1.469 56.341 54.840 0.054 0.000 0.747 178 L CB -0.469 41.559 42.059 -0.052 0.000 0.896 178 L HN 0.366 nan 8.230 nan 0.000 0.432 179 R N -1.036 119.502 120.500 0.064 0.000 2.083 179 R HA -0.160 4.248 4.340 0.113 0.000 0.237 179 R C 2.303 178.599 176.300 -0.007 0.000 1.137 179 R CA 1.361 57.453 56.100 -0.013 0.000 0.951 179 R CB -0.597 29.676 30.300 -0.045 0.000 0.851 179 R HN 0.513 nan 8.270 nan 0.000 0.434 180 H N -1.092 118.026 119.070 0.080 0.000 2.357 180 H HA -0.164 4.351 4.556 -0.068 0.000 0.301 180 H C 1.929 177.314 175.328 0.095 0.000 1.082 180 H CA 1.672 57.791 56.048 0.118 0.000 1.342 180 H CB -0.194 29.674 29.762 0.177 0.000 1.389 180 H HN 0.260 nan 8.280 nan 0.000 0.511 181 Y N 1.333 121.652 120.300 0.033 0.000 2.163 181 Y HA -0.209 4.403 4.550 0.104 0.000 0.288 181 Y C 2.590 178.381 175.900 -0.182 0.000 1.136 181 Y CA 1.044 58.992 58.100 -0.254 0.000 1.147 181 Y CB -0.359 37.760 38.460 -0.568 0.000 0.987 181 Y HN 0.055 nan 8.280 nan 0.000 0.509 182 L N -0.369 120.852 121.223 -0.003 0.000 2.012 182 L HA -0.234 4.174 4.340 0.113 0.000 0.210 182 L C 2.202 178.824 176.870 -0.415 0.000 1.073 182 L CA 2.132 56.885 54.840 -0.145 0.000 0.748 182 L CB -1.449 40.490 42.059 -0.200 0.000 0.891 182 L HN 0.432 nan 8.230 nan 0.000 0.431 183 Y N 0.213 120.241 120.300 -0.454 0.000 2.145 183 Y HA -0.214 4.416 4.550 0.133 0.000 0.286 183 Y C 2.400 178.184 175.900 -0.193 0.000 1.145 183 Y CA 2.025 59.885 58.100 -0.399 0.000 1.148 183 Y CB -0.643 37.655 38.460 -0.270 0.000 0.981 183 Y HN 0.268 nan 8.280 nan 0.000 0.507 184 A N 0.164 122.895 122.820 -0.149 0.000 1.902 184 A HA -0.222 4.165 4.320 0.113 0.000 0.217 184 A C 2.076 179.590 177.584 -0.117 0.000 1.181 184 A CA 1.829 53.823 52.037 -0.072 0.000 0.623 184 A CB -0.645 18.403 19.000 0.081 0.000 0.818 184 A HN 0.549 nan 8.150 nan 0.000 0.443 185 Q N -0.452 119.148 119.800 -0.333 0.000 2.084 185 Q HA -0.113 4.295 4.340 0.113 0.000 0.202 185 Q C 2.158 177.942 176.000 -0.360 0.000 0.978 185 Q CA 2.086 57.691 55.803 -0.329 0.000 0.844 185 Q CB -1.192 27.258 28.738 -0.480 0.000 0.898 185 Q HN 0.665 nan 8.270 nan 0.000 0.426 186 T N 0.587 114.872 114.554 -0.449 0.000 2.857 186 T HA -0.085 4.332 4.350 0.113 0.000 0.266 186 T C 1.969 176.501 174.700 -0.279 0.000 1.048 186 T CA 1.255 63.137 62.100 -0.363 0.000 1.139 186 T CB -0.176 68.590 68.868 -0.169 0.000 0.874 186 T HN 0.303 nan 8.240 nan 0.000 0.455 187 S N 1.872 117.316 115.700 -0.426 0.000 2.359 187 S HA -0.221 4.316 4.470 0.113 0.000 0.224 187 S C 2.141 176.670 174.600 -0.118 0.000 1.035 187 S CA 1.607 59.616 58.200 -0.319 0.000 1.018 187 S CB -0.656 62.292 63.200 -0.420 0.000 0.876 187 S HN 0.562 nan 8.310 nan 0.000 0.448 188 N N 0.456 119.129 118.700 -0.044 0.000 2.104 188 N HA -0.142 4.665 4.740 0.113 0.000 0.190 188 N C 1.947 177.487 175.510 0.050 0.000 1.024 188 N CA 1.832 54.915 53.050 0.055 0.000 0.853 188 N CB -0.308 38.336 38.487 0.263 0.000 1.008 188 N HN 0.515 nan 8.380 nan 0.000 0.424 189 M N 0.208 119.804 119.600 -0.006 0.000 2.117 189 M HA -0.124 4.424 4.480 0.113 0.000 0.262 189 M C 2.327 178.626 176.300 -0.001 0.000 1.065 189 M CA 1.142 56.434 55.300 -0.012 0.000 1.114 189 M CB -0.166 32.341 32.600 -0.155 0.000 1.361 189 M HN -0.040 nan 8.290 nan 0.000 0.408 190 V N 0.077 119.969 119.914 -0.037 0.000 2.307 190 V HA -0.235 3.952 4.120 0.113 0.000 0.245 190 V C 2.241 178.332 176.094 -0.006 0.000 1.045 190 V CA 1.540 63.828 62.300 -0.020 0.000 1.024 190 V CB -0.524 31.279 31.823 -0.033 0.000 0.651 190 V HN 0.336 nan 8.190 nan 0.000 0.449 191 I N 0.845 121.411 120.570 -0.007 0.000 2.361 191 I HA -0.174 4.064 4.170 0.113 0.000 0.251 191 I C 2.174 178.295 176.117 0.006 0.000 1.133 191 I CA 1.288 62.588 61.300 0.000 0.000 1.413 191 I CB -0.567 37.433 38.000 -0.001 0.000 1.073 191 I HN 0.310 nan 8.210 nan 0.000 0.424 192 N N -0.195 118.515 118.700 0.017 0.000 2.104 192 N HA -0.189 4.619 4.740 0.113 0.000 0.190 192 N C 1.985 177.499 175.510 0.007 0.000 1.024 192 N CA 1.807 54.871 53.050 0.023 0.000 0.853 192 N CB -0.864 37.655 38.487 0.054 0.000 1.008 192 N HN 0.385 nan 8.380 nan 0.000 0.424 193 C N -0.009 119.294 119.300 0.006 0.000 2.446 193 C HA 0.031 4.559 4.460 0.113 0.000 0.277 193 C C 2.864 177.845 174.990 -0.014 0.000 1.275 193 C CA 0.081 59.090 59.018 -0.015 0.000 1.727 193 C CB -0.896 26.840 27.740 -0.006 0.000 2.010 193 C HN 0.212 nan 8.230 nan 0.000 0.486 194 V N 1.132 121.042 119.914 -0.006 0.000 2.287 194 V HA -0.265 3.923 4.120 0.113 0.000 0.248 194 V C 2.434 178.524 176.094 -0.007 0.000 1.053 194 V CA 2.006 64.303 62.300 -0.005 0.000 1.027 194 V CB -0.531 31.291 31.823 -0.001 0.000 0.646 194 V HN 0.588 nan 8.190 nan 0.000 0.447 195 K N -0.534 119.863 120.400 -0.006 0.000 2.155 195 K HA -0.050 4.337 4.320 0.113 0.000 0.203 195 K C 2.287 178.881 176.600 -0.011 0.000 1.052 195 K CA 1.490 57.773 56.287 -0.006 0.000 0.948 195 K CB -0.141 32.356 32.500 -0.004 0.000 0.728 195 K HN 0.363 nan 8.250 nan 0.000 0.448 196 S N 0.181 115.873 115.700 -0.015 0.000 2.456 196 S HA -0.008 4.530 4.470 0.113 0.000 0.224 196 S C 2.000 176.584 174.600 -0.026 0.000 1.035 196 S CA 0.249 58.436 58.200 -0.021 0.000 0.940 196 S CB 0.195 63.380 63.200 -0.025 0.000 0.799 196 S HN -0.019 nan 8.310 nan 0.000 0.508 197 V N 3.136 123.032 119.914 -0.029 0.000 2.261 197 V HA -0.029 4.159 4.120 0.113 0.000 0.246 197 V C -1.264 174.818 176.094 -0.021 0.000 1.047 197 V CA 1.135 63.417 62.300 -0.030 0.000 1.015 197 V CB -1.591 30.213 31.823 -0.031 0.000 0.642 197 V HN 0.437 nan 8.190 nan 0.000 0.446 198 P HA 0.492 nan 4.420 nan 0.000 0.283 198 P C -0.999 176.294 177.300 -0.012 0.000 1.278 198 P CA -0.344 62.748 63.100 -0.014 0.000 0.834 198 P CB 1.649 33.343 31.700 -0.010 0.000 1.150 199 L N -0.263 120.955 121.223 -0.009 0.000 2.279 199 L HA 0.465 4.872 4.340 0.113 0.000 0.262 199 L C 0.855 177.722 176.870 -0.004 0.000 1.019 199 L CA -1.019 53.817 54.840 -0.007 0.000 0.823 199 L CB 1.720 43.775 42.059 -0.007 0.000 1.358 199 L HN 0.449 nan 8.230 nan 0.000 0.432 200 S N -0.457 115.242 115.700 -0.003 0.000 2.593 200 S HA 0.112 4.649 4.470 0.113 0.000 0.269 200 S C 0.637 175.238 174.600 0.002 0.000 1.334 200 S CA -0.585 57.615 58.200 -0.000 0.000 1.015 200 S CB 1.181 64.381 63.200 -0.000 0.000 0.912 200 S HN 0.597 nan 8.310 nan 0.000 0.541 201 Q N 1.378 121.180 119.800 0.004 0.000 2.124 201 Q HA -0.117 4.291 4.340 0.113 0.000 0.202 201 Q C 1.668 177.674 176.000 0.009 0.000 0.977 201 Q CA 1.453 57.261 55.803 0.008 0.000 0.850 201 Q CB -0.780 27.965 28.738 0.011 0.000 0.901 201 Q HN 0.731 nan 8.270 nan 0.000 0.429 202 N N 1.230 119.934 118.700 0.007 0.000 2.149 202 N HA -0.135 4.673 4.740 0.113 0.000 0.188 202 N C 1.277 176.789 175.510 0.004 0.000 1.019 202 N CA 1.164 54.218 53.050 0.006 0.000 0.857 202 N CB -0.282 38.208 38.487 0.004 0.000 0.997 202 N HN 0.220 nan 8.380 nan 0.000 0.426 203 D N -0.123 120.278 120.400 0.001 0.000 2.144 203 D HA -0.046 4.662 4.640 0.113 0.000 0.199 203 D C 1.945 178.244 176.300 -0.002 0.000 0.984 203 D CA 1.100 55.099 54.000 -0.002 0.000 0.834 203 D CB -0.652 40.146 40.800 -0.004 0.000 0.955 203 D HN 0.318 nan 8.370 nan 0.000 0.465 204 G N 0.666 109.468 108.800 0.002 0.000 2.446 204 G HA2 -0.277 3.751 3.960 0.113 0.000 0.217 204 G HA3 -0.277 3.751 3.960 0.113 0.000 0.217 204 G C 1.545 176.451 174.900 0.011 0.000 1.168 204 G CA 0.584 45.686 45.100 0.004 0.000 0.771 204 G HN 0.189 nan 8.290 nan 0.000 0.551 205 Q N 0.460 120.270 119.800 0.017 0.000 2.119 205 Q HA -0.013 4.395 4.340 0.113 0.000 0.201 205 Q C 2.545 178.553 176.000 0.013 0.000 0.972 205 Q CA 1.044 56.863 55.803 0.026 0.000 0.847 205 Q CB -0.312 28.442 28.738 0.028 0.000 0.903 205 Q HN 0.500 nan 8.270 nan 0.000 0.433 206 K N 0.363 120.763 120.400 0.000 0.000 2.097 206 K HA -0.077 4.310 4.320 0.113 0.000 0.206 206 K C 2.211 178.796 176.600 -0.026 0.000 1.049 206 K CA 0.926 57.206 56.287 -0.012 0.000 0.933 206 K CB -0.140 32.352 32.500 -0.012 0.000 0.717 206 K HN 0.153 nan 8.250 nan 0.000 0.442 207 I N 1.062 121.616 120.570 -0.026 0.000 2.179 207 I HA -0.298 3.940 4.170 0.113 0.000 0.242 207 I C 2.197 178.271 176.117 -0.072 0.000 1.088 207 I CA 1.209 62.480 61.300 -0.048 0.000 1.357 207 I CB -0.210 37.769 38.000 -0.035 0.000 1.051 207 I HN 0.118 nan 8.210 nan 0.000 0.409 208 L N -0.185 121.020 121.223 -0.030 0.000 2.079 208 L HA -0.242 4.166 4.340 0.113 0.000 0.210 208 L C 2.529 179.378 176.870 -0.035 0.000 1.081 208 L CA 0.982 55.821 54.840 -0.000 0.000 0.752 208 L CB -0.472 41.655 42.059 0.113 0.000 0.896 208 L HN 0.292 nan 8.230 nan 0.000 0.433 209 L N -0.869 120.340 121.223 -0.023 0.000 2.056 209 L HA -0.159 4.249 4.340 0.113 0.000 0.207 209 L C 2.551 179.363 176.870 -0.097 0.000 1.078 209 L CA 1.710 56.528 54.840 -0.037 0.000 0.749 209 L CB -0.457 41.591 42.059 -0.019 0.000 0.901 209 L HN 0.056 nan 8.230 nan 0.000 0.433 210 S N -0.616 115.018 115.700 -0.109 0.000 2.419 210 S HA -0.069 4.469 4.470 0.113 0.000 0.233 210 S C 1.776 176.243 174.600 -0.222 0.000 1.016 210 S CA 1.110 59.232 58.200 -0.130 0.000 0.974 210 S CB -0.355 62.784 63.200 -0.101 0.000 0.786 210 S HN 0.431 nan 8.310 nan 0.000 0.492 211 L N 1.020 122.030 121.223 -0.355 0.000 2.554 211 L HA 0.038 4.446 4.340 0.113 0.000 0.226 211 L C 2.308 178.615 176.870 -0.939 0.000 1.137 211 L CA 0.336 54.767 54.840 -0.682 0.000 0.863 211 L CB -0.318 41.193 42.059 -0.914 0.000 0.985 211 L HN 0.322 nan 8.230 nan 0.000 0.451 212 Q N -0.587 118.915 119.800 -0.496 0.000 2.079 212 Q HA -0.156 4.252 4.340 0.113 0.000 0.200 212 Q C 2.374 178.319 176.000 -0.091 0.000 0.974 212 Q CA 1.718 57.388 55.803 -0.221 0.000 0.840 212 Q CB -0.040 28.678 28.738 -0.033 0.000 0.898 212 Q HN 0.412 nan 8.270 nan 0.000 0.430 213 S N 0.899 116.533 115.700 -0.109 0.000 2.355 213 S HA -0.065 4.473 4.470 0.113 0.000 0.222 213 S C -0.921 173.654 174.600 -0.042 0.000 1.031 213 S CA 1.104 59.273 58.200 -0.051 0.000 0.993 213 S CB -1.022 62.147 63.200 -0.051 0.000 0.859 213 S HN 0.238 nan 8.310 nan 0.000 0.453 214 P HA -0.062 nan 4.420 nan 0.000 0.218 214 P C 0.985 178.326 177.300 0.068 0.000 1.148 214 P CA 0.915 63.979 63.100 -0.059 0.000 0.822 214 P CB -0.090 31.527 31.700 -0.139 0.000 0.784 215 F N 0.060 120.001 119.950 -0.014 0.000 2.095 215 F HA -0.161 4.436 4.527 0.117 0.000 0.298 215 F C 2.147 177.944 175.800 -0.005 0.000 1.104 215 F CA 0.922 58.921 58.000 -0.002 0.000 1.232 215 F CB -1.726 37.282 39.000 0.012 0.000 0.987 215 F HN -0.013 nan 8.300 nan 0.000 0.475 216 N N 0.266 119.083 118.700 0.196 0.000 2.120 216 N HA -0.180 4.628 4.740 0.113 0.000 0.188 216 N C 1.848 177.389 175.510 0.052 0.000 1.024 216 N CA 1.133 54.239 53.050 0.093 0.000 0.852 216 N CB -0.516 38.006 38.487 0.059 0.000 1.003 216 N HN 0.468 nan 8.380 nan 0.000 0.424 217 Q N 0.540 120.367 119.800 0.045 0.000 2.084 217 Q HA -0.028 4.380 4.340 0.113 0.000 0.202 217 Q C 2.277 178.285 176.000 0.012 0.000 0.978 217 Q CA 0.836 56.650 55.803 0.018 0.000 0.844 217 Q CB -0.093 28.651 28.738 0.009 0.000 0.898 217 Q HN 0.352 nan 8.270 nan 0.000 0.426 218 L N 0.166 121.416 121.223 0.044 0.000 2.046 218 L HA -0.212 4.196 4.340 0.113 0.000 0.208 218 L C 2.288 179.150 176.870 -0.015 0.000 1.077 218 L CA 1.044 55.901 54.840 0.028 0.000 0.747 218 L CB -0.314 41.807 42.059 0.103 0.000 0.896 218 L HN 0.267 nan 8.230 nan 0.000 0.432 219 I N -0.742 119.830 120.570 0.004 0.000 2.226 219 I HA -0.241 3.997 4.170 0.113 0.000 0.245 219 I C 2.589 178.674 176.117 -0.052 0.000 1.100 219 I CA 0.960 62.240 61.300 -0.032 0.000 1.374 219 I CB -0.289 37.701 38.000 -0.018 0.000 1.057 219 I HN 0.262 nan 8.210 nan 0.000 0.413 220 E N 0.835 121.014 120.200 -0.035 0.000 2.077 220 E HA -0.267 4.151 4.350 0.113 0.000 0.193 220 E C 2.033 178.594 176.600 -0.066 0.000 0.989 220 E CA 1.252 57.626 56.400 -0.044 0.000 0.800 220 E CB -0.237 29.446 29.700 -0.027 0.000 0.746 220 E HN 0.260 nan 8.360 nan 0.000 0.452 221 K N 0.549 120.903 120.400 -0.076 0.000 2.057 221 K HA -0.064 4.323 4.320 0.113 0.000 0.207 221 K C 2.067 178.567 176.600 -0.168 0.000 1.049 221 K CA 1.682 57.899 56.287 -0.116 0.000 0.931 221 K CB -0.596 31.831 32.500 -0.122 0.000 0.714 221 K HN -0.004 nan 8.250 nan 0.000 0.440 222 T N 1.405 115.859 114.554 -0.166 0.000 2.720 222 T HA -0.121 4.296 4.350 0.113 0.000 0.268 222 T C 1.575 176.187 174.700 -0.147 0.000 1.037 222 T CA 1.586 63.573 62.100 -0.189 0.000 1.144 222 T CB -0.209 68.559 68.868 -0.167 0.000 0.864 222 T HN 0.156 nan 8.240 nan 0.000 0.444 223 L N 0.523 121.677 121.223 -0.115 0.000 2.362 223 L HA -0.019 4.389 4.340 0.113 0.000 0.219 223 L C 2.396 179.221 176.870 -0.074 0.000 1.134 223 L CA 1.135 55.921 54.840 -0.090 0.000 0.807 223 L CB -0.507 41.507 42.059 -0.076 0.000 0.927 223 L HN 0.358 nan 8.230 nan 0.000 0.447 224 E N -0.217 119.928 120.200 -0.091 0.000 2.385 224 E HA 0.091 4.509 4.350 0.113 0.000 0.194 224 E C 0.528 177.074 176.600 -0.091 0.000 1.013 224 E CA 0.021 56.373 56.400 -0.078 0.000 0.866 224 E CB 0.303 29.952 29.700 -0.086 0.000 0.832 224 E HN 0.399 nan 8.360 nan 0.000 0.500 225 L N 1.431 122.571 121.223 -0.139 0.000 2.454 225 L HA 0.263 4.671 4.340 0.113 0.000 0.256 225 L C 0.049 176.974 176.870 0.091 0.000 1.136 225 L CA -0.602 54.159 54.840 -0.132 0.000 0.804 225 L CB 0.590 42.497 42.059 -0.252 0.000 1.181 225 L HN 0.044 nan 8.230 nan 0.000 0.469 226 D N -2.094 118.512 120.400 0.343 0.000 2.812 226 D HA 0.182 4.890 4.640 0.113 0.000 0.318 226 D C 0.146 176.534 176.300 0.147 0.000 1.234 226 D CA -0.652 53.457 54.000 0.181 0.000 0.989 226 D CB 0.621 41.496 40.800 0.126 0.000 1.442 226 D HN 0.336 nan 8.370 nan 0.000 0.537 227 E N -0.480 119.755 120.200 0.059 0.000 2.219 227 E HA -0.149 4.269 4.350 0.113 0.000 0.198 227 E C 1.726 178.325 176.600 -0.002 0.000 0.998 227 E CA 1.842 58.261 56.400 0.031 0.000 0.818 227 E CB -0.243 29.465 29.700 0.013 0.000 0.741 227 E HN 0.468 nan 8.360 nan 0.000 0.477 228 S N -0.642 115.010 115.700 -0.080 0.000 2.474 228 S HA -0.133 4.404 4.470 0.113 0.000 0.235 228 S C 1.222 175.674 174.600 -0.247 0.000 0.997 228 S CA 0.868 58.952 58.200 -0.194 0.000 0.949 228 S CB -0.305 62.721 63.200 -0.290 0.000 0.766 228 S HN 0.404 nan 8.310 nan 0.000 0.517 229 H N -0.218 118.896 119.070 0.073 0.000 2.575 229 H HA 0.440 5.065 4.556 0.114 0.000 0.267 229 H C 0.212 175.638 175.328 0.162 0.000 0.966 229 H CA -0.418 55.715 56.048 0.142 0.000 1.165 229 H CB 0.091 29.997 29.762 0.241 0.000 1.433 229 H HN 0.277 nan 8.280 nan 0.000 0.544 230 L N 0.909 122.236 121.223 0.174 0.000 2.513 230 L HA -0.020 4.388 4.340 0.113 0.000 0.272 230 L C 0.249 177.180 176.870 0.103 0.000 1.187 230 L CA 0.293 55.209 54.840 0.127 0.000 0.895 230 L CB -0.278 41.820 42.059 0.065 0.000 1.147 230 L HN 0.548 nan 8.230 nan 0.000 0.483 231 C N 2.021 121.390 119.300 0.116 0.000 4.417 231 C HA -0.194 4.333 4.460 0.113 0.000 0.284 231 C C 1.698 176.715 174.990 0.046 0.000 1.379 231 C CA 1.065 60.129 59.018 0.077 0.000 1.918 231 C CB -3.258 24.508 27.740 0.044 0.000 1.280 231 C HN 1.041 nan 8.230 nan 0.000 0.783 232 T N -3.137 111.439 114.554 0.038 0.000 3.129 232 T HA 0.501 4.918 4.350 0.113 0.000 0.251 232 T C 0.657 175.251 174.700 -0.176 0.000 1.117 232 T CA 0.932 62.991 62.100 -0.068 0.000 1.034 232 T CB 0.260 69.080 68.868 -0.080 0.000 0.968 232 T HN 1.120 nan 8.240 nan 0.000 0.526 233 A N 0.000 122.734 122.820 -0.144 0.000 2.254 233 A HA 0.000 4.388 4.320 0.113 0.000 0.244 233 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 233 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486