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 3hln_1_P DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQPXXX XXXXXXXXXX HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.269 176.300 -0.051 0.000 2.045 18 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 18 D CB 0.000 40.814 40.800 0.024 0.000 0.688 19 I N 3.480 123.962 120.570 -0.147 0.000 2.208 19 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 19 I C 1.174 177.164 176.117 -0.213 0.000 1.097 19 I CA 1.710 62.863 61.300 -0.245 0.000 1.363 19 I CB -0.322 37.417 38.000 -0.434 0.000 1.051 19 I HN 0.591 nan 8.210 nan 0.000 0.413 20 Y N 0.440 120.709 120.300 -0.052 0.000 2.200 20 Y HA -0.190 4.360 4.550 -0.000 0.000 0.290 20 Y C 2.907 178.824 175.900 0.027 0.000 1.137 20 Y CA 1.554 59.642 58.100 -0.020 0.000 1.163 20 Y CB -1.216 37.219 38.460 -0.042 0.000 0.988 20 Y HN 0.316 nan 8.280 nan 0.000 0.518 21 S N -0.314 115.474 115.700 0.148 0.000 2.428 21 S HA -0.104 4.366 4.470 -0.001 0.000 0.230 21 S C 2.030 176.664 174.600 0.056 0.000 1.014 21 S CA 0.449 58.688 58.200 0.065 0.000 0.957 21 S CB -0.153 63.053 63.200 0.009 0.000 0.784 21 S HN 0.246 nan 8.310 nan 0.000 0.499 22 R N 1.414 121.941 120.500 0.045 0.000 2.062 22 R HA 0.184 4.524 4.340 -0.001 0.000 0.231 22 R C 2.236 178.581 176.300 0.075 0.000 1.136 22 R CA 1.126 57.251 56.100 0.041 0.000 0.948 22 R CB -1.223 29.080 30.300 0.006 0.000 0.845 22 R HN 0.457 nan 8.270 nan 0.000 0.430 23 L N 1.001 122.279 121.223 0.093 0.000 2.349 23 L HA -0.182 4.157 4.340 -0.001 0.000 0.220 23 L C 2.258 179.240 176.870 0.187 0.000 1.130 23 L CA 0.252 55.181 54.840 0.148 0.000 0.791 23 L CB -0.356 41.836 42.059 0.221 0.000 0.918 23 L HN 0.097 nan 8.230 nan 0.000 0.444 24 L N -0.090 121.238 121.223 0.175 0.000 2.191 24 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 24 L C 2.401 179.391 176.870 0.201 0.000 1.103 24 L CA 1.650 56.602 54.840 0.186 0.000 0.769 24 L CB -0.501 41.632 42.059 0.122 0.000 0.908 24 L HN 0.119 nan 8.230 nan 0.000 0.438 25 K N -0.169 120.330 120.400 0.164 0.000 2.365 25 K HA -0.039 4.280 4.320 -0.001 0.000 0.199 25 K C 1.200 177.883 176.600 0.137 0.000 1.045 25 K CA 0.536 56.913 56.287 0.149 0.000 0.962 25 K CB -0.079 32.488 32.500 0.112 0.000 0.759 25 K HN 0.412 nan 8.250 nan 0.000 0.469 26 E N 0.530 120.819 120.200 0.149 0.000 2.463 26 E HA 0.046 4.396 4.350 -0.001 0.000 0.193 26 E C -0.216 176.524 176.600 0.233 0.000 1.041 26 E CA -0.154 56.340 56.400 0.156 0.000 0.879 26 E CB -0.006 29.768 29.700 0.124 0.000 0.997 26 E HN 0.182 nan 8.360 nan 0.000 0.478 27 R N -0.111 120.524 120.500 0.225 0.000 3.416 27 R HA -0.130 4.210 4.340 -0.001 0.000 0.263 27 R C -0.574 175.902 176.300 0.294 0.000 1.053 27 R CA 0.323 56.561 56.100 0.231 0.000 0.705 27 R CB -2.400 28.009 30.300 0.183 0.000 1.124 27 R HN -0.046 nan 8.270 nan 0.000 0.444 28 V N 1.809 121.891 119.914 0.280 0.000 2.435 28 V HA 0.563 4.683 4.120 -0.001 0.000 0.290 28 V C 0.673 176.907 176.094 0.234 0.000 1.030 28 V CA -0.480 61.990 62.300 0.282 0.000 0.881 28 V CB 2.004 33.997 31.823 0.283 0.000 0.983 28 V HN 0.179 nan 8.190 nan 0.000 0.445 29 I N 3.804 124.467 120.570 0.155 0.000 2.689 29 I HA 0.536 4.706 4.170 -0.001 0.000 0.299 29 I C -1.197 174.954 176.117 0.056 0.000 1.059 29 I CA -0.495 60.906 61.300 0.168 0.000 1.055 29 I CB 2.447 40.523 38.000 0.128 0.000 1.243 29 I HN 0.399 nan 8.210 nan 0.000 0.425 30 F N 5.051 125.083 119.950 0.136 0.000 2.458 30 F HA 0.394 4.920 4.527 -0.001 0.000 0.336 30 F C -0.284 175.551 175.800 0.058 0.000 1.114 30 F CA -0.676 57.396 58.000 0.120 0.000 0.987 30 F CB 1.748 40.783 39.000 0.058 0.000 1.130 30 F HN 0.133 nan 8.300 nan 0.000 0.458 31 L N 4.394 125.748 121.223 0.218 0.000 2.321 31 L HA 0.452 4.792 4.340 -0.001 0.000 0.272 31 L C -0.848 176.116 176.870 0.156 0.000 1.050 31 L CA 0.270 55.198 54.840 0.147 0.000 0.893 31 L CB 0.072 42.199 42.059 0.114 0.000 1.272 31 L HN 0.578 nan 8.230 nan 0.000 0.435 32 T N 3.356 117.985 114.554 0.125 0.000 2.809 32 T HA 0.750 5.100 4.350 -0.001 0.000 0.284 32 T C 0.219 174.956 174.700 0.061 0.000 0.992 32 T CA 0.254 62.418 62.100 0.106 0.000 0.957 32 T CB 1.627 70.545 68.868 0.082 0.000 0.942 32 T HN 0.988 nan 8.240 nan 0.000 0.439 33 G N 3.005 111.844 108.800 0.066 0.000 2.587 33 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.212 33 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.212 33 G C -0.928 174.002 174.900 0.050 0.000 1.327 33 G CA -1.014 44.116 45.100 0.049 0.000 0.898 33 G HN 0.652 nan 8.290 nan 0.000 0.551 34 Q N -0.204 119.620 119.800 0.040 0.000 2.286 34 Q HA 0.306 4.645 4.340 -0.001 0.000 0.290 34 Q C 0.806 176.829 176.000 0.040 0.000 1.049 34 Q CA 0.095 55.921 55.803 0.038 0.000 0.923 34 Q CB 1.100 29.856 28.738 0.030 0.000 1.183 34 Q HN 0.658 nan 8.270 nan 0.000 0.383 35 V N 4.228 124.166 119.914 0.040 0.000 2.508 35 V HA 0.075 4.194 4.120 -0.001 0.000 0.281 35 V C 0.244 176.355 176.094 0.028 0.000 1.041 35 V CA 0.227 62.550 62.300 0.039 0.000 1.016 35 V CB 0.488 32.336 31.823 0.040 0.000 0.984 35 V HN 0.830 nan 8.190 nan 0.000 0.478 36 E N 2.011 122.230 120.200 0.031 0.000 2.429 36 E HA 0.350 4.700 4.350 -0.001 0.000 0.280 36 E C -0.166 176.444 176.600 0.017 0.000 1.068 36 E CA -0.768 55.648 56.400 0.026 0.000 0.837 36 E CB 0.450 30.177 29.700 0.044 0.000 1.357 36 E HN 0.156 nan 8.360 nan 0.000 0.455 37 D N -0.129 120.262 120.400 -0.015 0.000 2.106 37 D HA -0.172 4.468 4.640 -0.001 0.000 0.191 37 D C 1.333 177.551 176.300 -0.137 0.000 0.997 37 D CA 2.106 56.039 54.000 -0.112 0.000 0.834 37 D CB -0.288 40.379 40.800 -0.221 0.000 0.956 37 D HN 0.564 nan 8.370 nan 0.000 0.448 38 H N -0.227 118.846 119.070 0.005 0.000 2.395 38 H HA -0.023 4.533 4.556 -0.001 0.000 0.299 38 H C 2.175 177.505 175.328 0.003 0.000 1.070 38 H CA 1.516 57.566 56.048 0.003 0.000 1.356 38 H CB -0.221 29.540 29.762 -0.000 0.000 1.401 38 H HN 0.225 nan 8.280 nan 0.000 0.524 39 M N -0.370 119.298 119.600 0.113 0.000 2.117 39 M HA 0.027 4.506 4.480 -0.001 0.000 0.262 39 M C 2.434 178.762 176.300 0.046 0.000 1.065 39 M CA 2.019 57.356 55.300 0.061 0.000 1.114 39 M CB -0.204 32.424 32.600 0.047 0.000 1.361 39 M HN 0.127 nan 8.290 nan 0.000 0.408 40 A N 0.566 123.407 122.820 0.036 0.000 1.969 40 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 40 A C 2.236 179.836 177.584 0.026 0.000 1.169 40 A CA 1.752 53.808 52.037 0.032 0.000 0.635 40 A CB -1.156 17.857 19.000 0.021 0.000 0.810 40 A HN 0.768 nan 8.150 nan 0.000 0.445 41 N N -0.418 118.288 118.700 0.010 0.000 2.331 41 N HA -0.099 4.640 4.740 -0.001 0.000 0.180 41 N C 1.643 177.173 175.510 0.032 0.000 1.019 41 N CA 1.076 54.131 53.050 0.009 0.000 0.881 41 N CB -0.079 38.395 38.487 -0.021 0.000 0.972 41 N HN 0.370 nan 8.380 nan 0.000 0.435 42 L N 1.286 122.533 121.223 0.040 0.000 2.109 42 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 42 L C 2.172 179.067 176.870 0.041 0.000 1.086 42 L CA 0.775 55.636 54.840 0.036 0.000 0.760 42 L CB -0.249 41.825 42.059 0.025 0.000 0.910 42 L HN 0.143 nan 8.230 nan 0.000 0.437 43 I N -1.500 119.098 120.570 0.048 0.000 2.202 43 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 43 I C 2.417 178.573 176.117 0.066 0.000 1.091 43 I CA 1.131 62.467 61.300 0.060 0.000 1.368 43 I CB -0.949 37.089 38.000 0.062 0.000 1.058 43 I HN 0.056 nan 8.210 nan 0.000 0.410 44 V N 1.455 121.404 119.914 0.058 0.000 2.407 44 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 44 V C 2.812 178.952 176.094 0.077 0.000 1.055 44 V CA 1.718 64.056 62.300 0.063 0.000 1.049 44 V CB -1.014 30.837 31.823 0.046 0.000 0.662 44 V HN 0.447 nan 8.190 nan 0.000 0.455 45 A N -0.886 121.977 122.820 0.071 0.000 1.898 45 A HA -0.254 4.065 4.320 -0.001 0.000 0.216 45 A C 2.184 179.843 177.584 0.125 0.000 1.181 45 A CA 1.733 53.822 52.037 0.087 0.000 0.620 45 A CB -0.410 18.627 19.000 0.060 0.000 0.819 45 A HN 0.588 nan 8.150 nan 0.000 0.442 46 Q N -1.032 118.830 119.800 0.104 0.000 2.079 46 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 46 Q C 2.192 178.310 176.000 0.197 0.000 0.974 46 Q CA 1.720 57.605 55.803 0.137 0.000 0.840 46 Q CB -0.244 28.552 28.738 0.097 0.000 0.898 46 Q HN 0.708 nan 8.270 nan 0.000 0.430 47 M N -0.043 119.639 119.600 0.137 0.000 2.086 47 M HA -0.190 4.290 4.480 -0.001 0.000 0.261 47 M C 2.061 178.433 176.300 0.120 0.000 1.067 47 M CA 1.375 56.742 55.300 0.113 0.000 1.116 47 M CB -0.192 32.456 32.600 0.080 0.000 1.348 47 M HN 0.215 nan 8.290 nan 0.000 0.407 48 L N -0.978 120.326 121.223 0.135 0.000 2.046 48 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 48 L C 2.423 179.372 176.870 0.132 0.000 1.077 48 L CA 1.333 56.249 54.840 0.127 0.000 0.747 48 L CB -0.574 41.562 42.059 0.129 0.000 0.896 48 L HN 0.219 nan 8.230 nan 0.000 0.432 49 F N 0.385 120.361 119.950 0.043 0.000 2.069 49 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 49 F C 2.186 178.006 175.800 0.035 0.000 1.113 49 F CA 1.657 59.681 58.000 0.040 0.000 1.214 49 F CB -0.165 38.862 39.000 0.045 0.000 0.978 49 F HN -0.127 nan 8.300 nan 0.000 0.474 50 L N 0.113 121.438 121.223 0.171 0.000 2.083 50 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 50 L C 2.499 179.333 176.870 -0.060 0.000 1.083 50 L CA 1.789 56.658 54.840 0.050 0.000 0.752 50 L CB -0.906 41.233 42.059 0.133 0.000 0.899 50 L HN 0.302 nan 8.230 nan 0.000 0.433 51 E N 0.678 120.857 120.200 -0.034 0.000 2.038 51 E HA -0.278 4.071 4.350 -0.001 0.000 0.195 51 E C 2.234 178.776 176.600 -0.097 0.000 1.000 51 E CA 1.424 57.791 56.400 -0.056 0.000 0.803 51 E CB -0.040 29.643 29.700 -0.027 0.000 0.750 51 E HN 0.446 nan 8.360 nan 0.000 0.448 52 A N 1.079 123.821 122.820 -0.130 0.000 1.978 52 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 52 A C 2.002 179.468 177.584 -0.196 0.000 1.170 52 A CA 1.589 53.533 52.037 -0.155 0.000 0.636 52 A CB -0.445 18.451 19.000 -0.174 0.000 0.810 52 A HN 0.269 nan 8.150 nan 0.000 0.448 53 E N -0.430 119.605 120.200 -0.276 0.000 2.028 53 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 53 E C 0.238 176.765 176.600 -0.122 0.000 0.988 53 E CA 0.954 57.217 56.400 -0.228 0.000 0.799 53 E CB -0.095 29.448 29.700 -0.262 0.000 0.755 53 E HN 0.569 nan 8.360 nan 0.000 0.447 54 N N -0.670 117.970 118.700 -0.100 0.000 2.875 54 N HA 0.066 4.806 4.740 -0.001 0.000 0.253 54 N C -2.628 172.845 175.510 -0.062 0.000 1.296 54 N CA -1.107 51.904 53.050 -0.064 0.000 0.816 54 N CB 1.404 39.866 38.487 -0.041 0.000 1.504 54 N HN -0.224 nan 8.380 nan 0.000 0.582 55 P HA 0.116 nan 4.420 nan 0.000 0.245 55 P C 0.313 177.571 177.300 -0.069 0.000 1.212 55 P CA 0.579 63.636 63.100 -0.072 0.000 0.774 55 P CB 0.699 32.351 31.700 -0.080 0.000 0.999 56 E N 0.037 120.204 120.200 -0.055 0.000 2.251 56 E HA 0.090 4.440 4.350 -0.001 0.000 0.194 56 E C 0.667 177.239 176.600 -0.047 0.000 0.964 56 E CA 0.360 56.730 56.400 -0.049 0.000 0.868 56 E CB 0.097 29.775 29.700 -0.037 0.000 0.828 56 E HN 0.371 nan 8.360 nan 0.000 0.481 57 K N 2.007 122.383 120.400 -0.040 0.000 2.295 57 K HA 0.081 4.401 4.320 -0.001 0.000 0.270 57 K C -0.271 176.280 176.600 -0.082 0.000 1.011 57 K CA -0.201 56.065 56.287 -0.034 0.000 0.953 57 K CB 0.473 32.970 32.500 -0.004 0.000 0.956 57 K HN -0.089 nan 8.250 nan 0.000 0.477 58 D N 1.798 122.123 120.400 -0.126 0.000 2.304 58 D HA 0.217 4.857 4.640 -0.001 0.000 0.247 58 D C 0.233 176.250 176.300 -0.472 0.000 1.089 58 D CA -0.065 53.760 54.000 -0.291 0.000 0.910 58 D CB 0.775 41.365 40.800 -0.350 0.000 1.199 58 D HN 0.246 nan 8.370 nan 0.000 0.426 59 I N 1.362 121.657 120.570 -0.459 0.000 2.498 59 I HA 0.226 4.395 4.170 -0.001 0.000 0.301 59 I C -0.680 175.090 176.117 -0.579 0.000 0.984 59 I CA -0.840 60.237 61.300 -0.372 0.000 1.204 59 I CB 0.892 38.808 38.000 -0.140 0.000 1.362 59 I HN 0.180 nan 8.210 nan 0.000 0.471 60 Y N 5.552 125.839 120.300 -0.021 0.000 2.338 60 Y HA 0.403 4.953 4.550 -0.000 0.000 0.328 60 Y C -0.471 175.345 175.900 -0.140 0.000 0.965 60 Y CA -0.743 57.292 58.100 -0.108 0.000 1.208 60 Y CB 1.405 39.800 38.460 -0.108 0.000 1.132 60 Y HN 0.292 nan 8.280 nan 0.000 0.469 61 L N 5.367 126.548 121.223 -0.070 0.000 2.297 61 L HA 0.471 4.811 4.340 -0.001 0.000 0.277 61 L C -1.384 175.407 176.870 -0.131 0.000 1.040 61 L CA -0.832 53.972 54.840 -0.061 0.000 0.867 61 L CB -0.449 41.593 42.059 -0.028 0.000 1.244 61 L HN 0.413 nan 8.230 nan 0.000 0.433 62 Y N 5.177 125.349 120.300 -0.214 0.000 2.442 62 Y HA 0.354 4.904 4.550 -0.001 0.000 0.330 62 Y C 0.351 176.221 175.900 -0.051 0.000 1.129 62 Y CA 0.213 58.197 58.100 -0.193 0.000 1.365 62 Y CB 0.552 38.733 38.460 -0.465 0.000 1.233 62 Y HN 0.389 nan 8.280 nan 0.000 0.529 63 I N 3.939 124.600 120.570 0.152 0.000 2.410 63 I HA 0.224 4.393 4.170 -0.001 0.000 0.286 63 I C -0.505 175.710 176.117 0.163 0.000 1.009 63 I CA -0.619 60.767 61.300 0.143 0.000 1.111 63 I CB 1.313 39.372 38.000 0.098 0.000 1.262 63 I HN 0.552 nan 8.210 nan 0.000 0.443 64 N N 4.657 123.460 118.700 0.172 0.000 2.762 64 N HA 0.289 5.029 4.740 -0.001 0.000 0.252 64 N C -1.483 174.100 175.510 0.121 0.000 1.269 64 N CA -0.117 53.021 53.050 0.147 0.000 0.799 64 N CB 1.236 39.819 38.487 0.160 0.000 1.173 64 N HN 0.557 nan 8.380 nan 0.000 0.516 65 S N 2.161 117.927 115.700 0.111 0.000 2.540 65 S HA 0.643 5.113 4.470 -0.001 0.000 0.275 65 S C -2.550 172.109 174.600 0.098 0.000 1.123 65 S CA -1.239 57.019 58.200 0.096 0.000 0.907 65 S CB 1.779 65.035 63.200 0.093 0.000 1.081 65 S HN 0.297 nan 8.310 nan 0.000 0.476 66 P HA 0.343 nan 4.420 nan 0.000 0.261 66 P C 0.726 178.070 177.300 0.073 0.000 1.352 66 P CA 0.564 63.720 63.100 0.094 0.000 0.891 66 P CB -0.279 31.470 31.700 0.081 0.000 1.383 67 G N -1.323 107.518 108.800 0.067 0.000 2.526 67 G HA2 0.283 4.243 3.960 -0.001 0.000 0.250 67 G HA3 0.283 4.243 3.960 -0.001 0.000 0.250 67 G C -0.286 174.636 174.900 0.037 0.000 1.289 67 G CA -0.386 44.745 45.100 0.050 0.000 0.947 67 G HN 0.596 nan 8.290 nan 0.000 0.517 68 G N -2.696 106.115 108.800 0.019 0.000 2.512 68 G HA2 0.572 4.531 3.960 -0.001 0.000 0.181 68 G HA3 0.572 4.531 3.960 -0.001 0.000 0.181 68 G C -0.762 174.134 174.900 -0.007 0.000 1.173 68 G CA 0.695 45.801 45.100 0.011 0.000 0.988 68 G HN 1.844 nan 8.290 nan 0.000 0.485 69 V N 2.462 122.371 119.914 -0.008 0.000 2.583 69 V HA 0.265 4.384 4.120 -0.001 0.000 0.287 69 V C 2.122 178.190 176.094 -0.044 0.000 1.051 69 V CA 0.360 62.647 62.300 -0.023 0.000 1.010 69 V CB 0.962 32.776 31.823 -0.015 0.000 0.988 69 V HN 0.784 nan 8.190 nan 0.000 0.478 70 I N 1.760 122.290 120.570 -0.067 0.000 2.264 70 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 70 I C 2.020 178.082 176.117 -0.091 0.000 1.111 70 I CA 1.930 63.164 61.300 -0.109 0.000 1.382 70 I CB -0.945 36.981 38.000 -0.122 0.000 1.060 70 I HN 0.684 nan 8.210 nan 0.000 0.418 71 T N 1.527 116.045 114.554 -0.060 0.000 2.674 71 T HA -0.106 4.244 4.350 -0.001 0.000 0.265 71 T C 2.233 176.914 174.700 -0.032 0.000 1.039 71 T CA 1.767 63.839 62.100 -0.047 0.000 1.150 71 T CB -0.530 68.314 68.868 -0.040 0.000 0.864 71 T HN 0.565 nan 8.240 nan 0.000 0.427 72 A N 1.630 124.434 122.820 -0.025 0.000 1.877 72 A HA 0.104 4.423 4.320 -0.001 0.000 0.216 72 A C 2.689 180.282 177.584 0.016 0.000 1.186 72 A CA 1.925 53.957 52.037 -0.008 0.000 0.620 72 A CB -1.519 17.479 19.000 -0.003 0.000 0.822 72 A HN 0.519 nan 8.150 nan 0.000 0.443 73 G N -0.893 107.911 108.800 0.008 0.000 2.440 73 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 73 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 73 G C 1.464 176.416 174.900 0.086 0.000 1.154 73 G CA 1.425 46.549 45.100 0.040 0.000 0.767 73 G HN 0.355 nan 8.290 nan 0.000 0.552 74 M N 1.885 121.501 119.600 0.026 0.000 2.254 74 M HA -0.018 4.461 4.480 -0.001 0.000 0.265 74 M C 2.930 179.310 176.300 0.134 0.000 1.066 74 M CA 1.426 56.774 55.300 0.080 0.000 1.123 74 M CB -1.073 31.516 32.600 -0.018 0.000 1.388 74 M HN 0.425 nan 8.290 nan 0.000 0.425 75 S N 0.519 116.261 115.700 0.071 0.000 2.382 75 S HA -0.104 4.366 4.470 -0.001 0.000 0.228 75 S C 2.000 176.651 174.600 0.085 0.000 1.027 75 S CA 1.039 59.274 58.200 0.058 0.000 0.991 75 S CB -0.883 62.328 63.200 0.018 0.000 0.823 75 S HN 0.461 nan 8.310 nan 0.000 0.469 76 I N 0.222 120.856 120.570 0.106 0.000 2.163 76 I HA -0.126 4.044 4.170 -0.001 0.000 0.240 76 I C 2.522 178.729 176.117 0.149 0.000 1.081 76 I CA 1.817 63.185 61.300 0.113 0.000 1.353 76 I CB -0.568 37.501 38.000 0.115 0.000 1.054 76 I HN 0.265 nan 8.210 nan 0.000 0.407 77 Y N 2.177 122.540 120.300 0.105 0.000 2.014 77 Y HA -0.397 4.153 4.550 -0.001 0.000 0.272 77 Y C 2.316 178.285 175.900 0.115 0.000 1.164 77 Y CA 2.216 60.400 58.100 0.139 0.000 1.114 77 Y CB -0.391 38.224 38.460 0.258 0.000 0.961 77 Y HN 0.195 nan 8.280 nan 0.000 0.489 78 D N -0.933 119.644 120.400 0.295 0.000 2.123 78 D HA -0.200 4.440 4.640 -0.001 0.000 0.196 78 D C 2.229 178.577 176.300 0.080 0.000 0.992 78 D CA 1.962 56.065 54.000 0.171 0.000 0.833 78 D CB -0.776 40.115 40.800 0.152 0.000 0.954 78 D HN 0.419 nan 8.370 nan 0.000 0.455 79 T N -0.308 114.291 114.554 0.075 0.000 2.867 79 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 79 T C 2.031 176.788 174.700 0.095 0.000 1.057 79 T CA 0.810 62.969 62.100 0.098 0.000 1.136 79 T CB -0.107 68.807 68.868 0.076 0.000 0.874 79 T HN 0.045 nan 8.240 nan 0.000 0.466 80 M N 0.452 120.057 119.600 0.007 0.000 2.065 80 M HA -0.127 4.353 4.480 -0.001 0.000 0.259 80 M C 2.598 178.858 176.300 -0.066 0.000 1.071 80 M CA 1.672 56.938 55.300 -0.057 0.000 1.109 80 M CB -0.310 32.204 32.600 -0.143 0.000 1.313 80 M HN 0.171 nan 8.290 nan 0.000 0.408 81 Q N -0.587 119.140 119.800 -0.122 0.000 2.226 81 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 81 Q C 1.844 177.867 176.000 0.038 0.000 0.975 81 Q CA 1.483 57.236 55.803 -0.083 0.000 0.866 81 Q CB -0.730 27.936 28.738 -0.119 0.000 0.915 81 Q HN 0.493 nan 8.270 nan 0.000 0.440 82 F N 2.075 121.989 119.950 -0.060 0.000 2.074 82 F HA -0.027 4.500 4.527 -0.001 0.000 0.293 82 F C 1.278 177.059 175.800 -0.033 0.000 1.116 82 F CA 0.128 58.110 58.000 -0.031 0.000 1.212 82 F CB -0.329 38.663 39.000 -0.013 0.000 0.998 82 F HN 0.012 nan 8.300 nan 0.000 0.471 83 I N 0.039 120.557 120.570 -0.086 0.000 2.948 83 I HA -0.037 4.132 4.170 -0.001 0.000 0.290 83 I C 1.361 177.356 176.117 -0.203 0.000 1.226 83 I CA -0.332 60.845 61.300 -0.204 0.000 1.413 83 I CB 0.480 38.457 38.000 -0.038 0.000 1.352 83 I HN 0.175 nan 8.210 nan 0.000 0.597 84 K N 3.139 123.414 120.400 -0.210 0.000 2.026 84 K HA 0.008 4.327 4.320 -0.001 0.000 0.208 84 K C -1.390 175.140 176.600 -0.116 0.000 1.048 84 K CA 0.916 57.108 56.287 -0.159 0.000 0.929 84 K CB -1.547 30.869 32.500 -0.141 0.000 0.713 84 K HN 0.566 nan 8.250 nan 0.000 0.439 85 P HA -0.063 nan 4.420 nan 0.000 0.262 85 P C -1.048 176.188 177.300 -0.107 0.000 1.182 85 P CA 0.418 63.458 63.100 -0.100 0.000 0.761 85 P CB 0.272 31.915 31.700 -0.095 0.000 0.795 86 D N 2.124 122.458 120.400 -0.110 0.000 2.417 86 D HA 0.042 4.681 4.640 -0.001 0.000 0.250 86 D C -0.008 176.202 176.300 -0.150 0.000 1.166 86 D CA 0.325 54.258 54.000 -0.112 0.000 0.881 86 D CB 0.388 41.131 40.800 -0.094 0.000 1.164 86 D HN -0.013 nan 8.370 nan 0.000 0.467 87 V N 2.694 122.527 119.914 -0.135 0.000 2.348 87 V HA 0.101 4.220 4.120 -0.001 0.000 0.270 87 V C 0.610 176.621 176.094 -0.139 0.000 1.037 87 V CA -0.387 61.824 62.300 -0.149 0.000 0.872 87 V CB 1.347 33.105 31.823 -0.110 0.000 1.002 87 V HN 0.470 nan 8.190 nan 0.000 0.464 88 S N 4.500 120.100 115.700 -0.167 0.000 2.537 88 S HA 0.496 4.966 4.470 -0.001 0.000 0.275 88 S C 0.255 174.839 174.600 -0.027 0.000 1.272 88 S CA -0.458 57.711 58.200 -0.050 0.000 1.050 88 S CB 0.729 63.971 63.200 0.070 0.000 0.961 88 S HN 0.941 nan 8.310 nan 0.000 0.496 89 T N 2.643 117.189 114.554 -0.013 0.000 2.824 89 T HA 0.723 5.072 4.350 -0.001 0.000 0.280 89 T C -0.626 174.092 174.700 0.031 0.000 0.995 89 T CA -0.711 61.371 62.100 -0.030 0.000 1.009 89 T CB 0.684 69.520 68.868 -0.054 0.000 0.955 89 T HN 0.366 nan 8.240 nan 0.000 0.452 90 I N 2.476 123.006 120.570 -0.066 0.000 2.468 90 I HA 0.350 4.519 4.170 -0.001 0.000 0.285 90 I C -0.129 176.000 176.117 0.020 0.000 1.039 90 I CA -0.589 60.683 61.300 -0.046 0.000 1.074 90 I CB 1.695 39.464 38.000 -0.384 0.000 1.228 90 I HN 0.923 nan 8.210 nan 0.000 0.436 91 C N 8.981 128.333 119.300 0.086 0.000 2.347 91 C HA 0.821 5.281 4.460 -0.001 0.000 0.353 91 C C 0.157 175.226 174.990 0.131 0.000 1.273 91 C CA -0.560 58.522 59.018 0.106 0.000 1.861 91 C CB -0.612 27.184 27.740 0.093 0.000 2.420 91 C HN 0.820 nan 8.230 nan 0.000 0.542 92 M N 6.509 126.203 119.600 0.156 0.000 2.464 92 M HA 0.655 5.135 4.480 -0.001 0.000 0.308 92 M C 0.576 176.946 176.300 0.116 0.000 1.127 92 M CA 0.502 55.889 55.300 0.145 0.000 0.913 92 M CB 1.655 34.371 32.600 0.194 0.000 1.689 92 M HN 1.055 nan 8.290 nan 0.000 0.445 93 G N 3.058 111.906 108.800 0.081 0.000 2.846 93 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.317 93 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.317 93 G C -0.415 174.517 174.900 0.054 0.000 1.210 93 G CA 0.877 46.010 45.100 0.056 0.000 0.972 93 G HN 1.259 nan 8.290 nan 0.000 0.567 94 Q N -0.599 119.248 119.800 0.077 0.000 2.389 94 Q HA 0.761 5.100 4.340 -0.001 0.000 0.277 94 Q C -0.838 175.237 176.000 0.126 0.000 1.082 94 Q CA -0.497 55.368 55.803 0.103 0.000 0.810 94 Q CB 2.367 31.169 28.738 0.107 0.000 1.374 94 Q HN 1.842 nan 8.270 nan 0.000 0.422 95 A N 1.370 124.275 122.820 0.141 0.000 2.483 95 A HA 0.771 5.091 4.320 -0.001 0.000 0.308 95 A C -0.902 176.765 177.584 0.139 0.000 1.291 95 A CA -0.259 51.855 52.037 0.128 0.000 0.774 95 A CB 0.702 19.765 19.000 0.105 0.000 1.134 95 A HN 0.832 nan 8.150 nan 0.000 0.471 96 A N 1.725 124.629 122.820 0.139 0.000 2.340 96 A HA 0.880 5.200 4.320 -0.001 0.000 0.331 96 A C 0.886 178.514 177.584 0.073 0.000 1.140 96 A CA 0.414 52.513 52.037 0.104 0.000 0.801 96 A CB 0.816 19.897 19.000 0.135 0.000 1.234 96 A HN 2.444 nan 8.150 nan 0.000 0.469 97 S N 0.770 116.498 115.700 0.045 0.000 4.139 97 S HA -0.357 4.112 4.470 -0.001 0.000 0.603 97 S C 1.535 176.188 174.600 0.089 0.000 1.897 97 S CA 2.594 60.824 58.200 0.050 0.000 4.241 97 S CB -1.518 61.697 63.200 0.026 0.000 0.221 97 S HN 1.794 nan 8.310 nan 0.000 0.488 98 M N 2.319 121.959 119.600 0.067 0.000 2.117 98 M HA 0.146 4.626 4.480 -0.001 0.000 0.262 98 M C 2.106 178.502 176.300 0.160 0.000 1.065 98 M CA 2.907 58.262 55.300 0.091 0.000 1.114 98 M CB -1.321 31.297 32.600 0.030 0.000 1.361 98 M HN 0.692 nan 8.290 nan 0.000 0.408 99 G N -0.642 108.230 108.800 0.120 0.000 2.491 99 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 99 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 99 G C 1.573 176.549 174.900 0.125 0.000 1.180 99 G CA 1.315 46.487 45.100 0.120 0.000 0.774 99 G HN 0.676 nan 8.290 nan 0.000 0.562 100 A N 0.194 123.087 122.820 0.122 0.000 1.908 100 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 100 A C 2.220 179.871 177.584 0.112 0.000 1.181 100 A CA 1.729 53.827 52.037 0.102 0.000 0.627 100 A CB -0.581 18.470 19.000 0.086 0.000 0.818 100 A HN 0.440 nan 8.150 nan 0.000 0.445 101 F N 0.301 120.262 119.950 0.018 0.000 2.134 101 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 101 F C 1.905 177.720 175.800 0.027 0.000 1.097 101 F CA 1.787 59.795 58.000 0.014 0.000 1.264 101 F CB -0.144 38.856 39.000 0.001 0.000 1.001 101 F HN 0.140 nan 8.300 nan 0.000 0.479 102 L N -0.610 120.757 121.223 0.239 0.000 2.156 102 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 102 L C 2.315 179.181 176.870 -0.007 0.000 1.095 102 L CA 0.521 55.450 54.840 0.149 0.000 0.770 102 L CB -0.699 41.466 42.059 0.177 0.000 0.914 102 L HN 0.254 nan 8.230 nan 0.000 0.439 103 L N -0.392 120.831 121.223 0.000 0.000 1.989 103 L HA -0.236 4.103 4.340 -0.001 0.000 0.211 103 L C 2.575 179.376 176.870 -0.114 0.000 1.071 103 L CA 2.377 57.196 54.840 -0.035 0.000 0.749 103 L CB -0.771 41.292 42.059 0.007 0.000 0.890 103 L HN 0.192 nan 8.230 nan 0.000 0.431 104 T N -1.398 113.061 114.554 -0.158 0.000 3.035 104 T HA -0.001 4.349 4.350 -0.001 0.000 0.268 104 T C 1.606 176.033 174.700 -0.454 0.000 1.109 104 T CA 0.864 62.830 62.100 -0.224 0.000 1.119 104 T CB -0.276 68.492 68.868 -0.166 0.000 0.900 104 T HN 0.484 nan 8.240 nan 0.000 0.503 105 A N 0.421 122.906 122.820 -0.558 0.000 2.206 105 A HA 0.498 4.818 4.320 -0.001 0.000 0.211 105 A C 1.447 178.753 177.584 -0.462 0.000 1.158 105 A CA 0.402 51.952 52.037 -0.812 0.000 0.761 105 A CB -0.870 17.907 19.000 -0.371 0.000 0.801 105 A HN 0.589 nan 8.150 nan 0.000 0.473 106 G N -0.750 107.884 108.800 -0.277 0.000 2.750 106 G HA2 0.427 4.387 3.960 -0.001 0.000 0.250 106 G HA3 0.427 4.387 3.960 -0.001 0.000 0.250 106 G C 0.490 175.311 174.900 -0.132 0.000 1.230 106 G CA 0.029 45.024 45.100 -0.175 0.000 0.883 106 G HN 0.867 nan 8.290 nan 0.000 0.573 107 A N 0.165 122.921 122.820 -0.107 0.000 2.531 107 A HA 0.390 4.710 4.320 -0.001 0.000 0.236 107 A C 0.589 178.127 177.584 -0.076 0.000 1.062 107 A CA 0.039 52.030 52.037 -0.077 0.000 0.760 107 A CB 0.129 19.082 19.000 -0.079 0.000 0.995 107 A HN 0.539 nan 8.150 nan 0.000 0.501 108 K N 1.100 121.472 120.400 -0.047 0.000 2.447 108 K HA 0.389 4.708 4.320 -0.001 0.000 0.281 108 K C 1.207 177.762 176.600 -0.076 0.000 1.031 108 K CA 1.540 57.796 56.287 -0.052 0.000 1.019 108 K CB 0.101 32.581 32.500 -0.033 0.000 0.918 108 K HN 1.533 nan 8.250 nan 0.000 0.476 109 G N 2.696 111.426 108.800 -0.117 0.000 2.176 109 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.253 109 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.253 109 G C 0.080 174.858 174.900 -0.202 0.000 0.979 109 G CA 0.235 45.257 45.100 -0.130 0.000 0.641 109 G HN 0.548 nan 8.290 nan 0.000 0.530 110 K N 0.023 120.262 120.400 -0.269 0.000 3.123 110 K HA 0.293 4.613 4.320 -0.001 0.000 0.209 110 K C 0.243 176.522 176.600 -0.535 0.000 1.132 110 K CA -0.410 55.696 56.287 -0.301 0.000 0.992 110 K CB 0.860 33.371 32.500 0.018 0.000 0.773 110 K HN 0.259 nan 8.250 nan 0.000 0.458 111 R N 0.854 120.862 120.500 -0.820 0.000 2.360 111 R HA 0.451 4.791 4.340 -0.001 0.000 0.318 111 R C -1.039 174.842 176.300 -0.698 0.000 0.950 111 R CA -0.523 55.254 56.100 -0.539 0.000 0.837 111 R CB 0.880 31.009 30.300 -0.284 0.000 1.165 111 R HN -0.053 nan 8.270 nan 0.000 0.458 112 F N 0.761 120.692 119.950 -0.033 0.000 2.563 112 F HA 0.476 5.002 4.527 -0.000 0.000 0.316 112 F C -0.050 175.743 175.800 -0.012 0.000 1.076 112 F CA -0.941 57.046 58.000 -0.022 0.000 0.921 112 F CB 1.675 40.655 39.000 -0.034 0.000 1.209 112 F HN 0.318 nan 8.300 nan 0.000 0.462 113 C N 3.560 122.977 119.300 0.195 0.000 2.351 113 C HA 0.586 5.046 4.460 -0.001 0.000 0.326 113 C C -0.211 174.849 174.990 0.116 0.000 1.272 113 C CA -0.851 58.243 59.018 0.128 0.000 1.650 113 C CB 0.680 28.474 27.740 0.091 0.000 2.257 113 C HN 0.449 nan 8.230 nan 0.000 0.505 114 L N 4.930 126.206 121.223 0.089 0.000 2.473 114 L HA 0.221 4.560 4.340 -0.001 0.000 0.268 114 L C -1.153 175.742 176.870 0.041 0.000 1.215 114 L CA -1.540 53.331 54.840 0.051 0.000 0.823 114 L CB -0.036 42.054 42.059 0.052 0.000 1.099 114 L HN 0.432 nan 8.230 nan 0.000 0.483 115 P HA -0.066 nan 4.420 nan 0.000 0.218 115 P C 0.404 177.715 177.300 0.019 0.000 1.149 115 P CA 1.225 64.336 63.100 0.018 0.000 0.817 115 P CB 0.270 31.969 31.700 -0.001 0.000 0.785 116 N N -1.184 117.524 118.700 0.014 0.000 2.279 116 N HA 0.055 4.795 4.740 -0.001 0.000 0.226 116 N C -0.307 175.209 175.510 0.011 0.000 1.126 116 N CA -0.161 52.894 53.050 0.008 0.000 0.846 116 N CB -0.058 38.429 38.487 0.000 0.000 1.050 116 N HN 0.091 nan 8.380 nan 0.000 0.502 117 S N 0.796 116.514 115.700 0.029 0.000 2.562 117 S HA 0.384 4.854 4.470 -0.001 0.000 0.275 117 S C 0.119 174.746 174.600 0.045 0.000 1.281 117 S CA -0.979 57.245 58.200 0.041 0.000 1.045 117 S CB 1.250 64.489 63.200 0.066 0.000 0.962 117 S HN 0.340 nan 8.310 nan 0.000 0.503 118 R N 0.904 121.430 120.500 0.044 0.000 2.664 118 R HA 0.794 5.134 4.340 -0.001 0.000 0.286 118 R C -1.644 174.772 176.300 0.194 0.000 0.967 118 R CA -0.965 55.188 56.100 0.088 0.000 0.933 118 R CB 1.337 31.608 30.300 -0.047 0.000 1.146 118 R HN 0.457 nan 8.270 nan 0.000 0.468 119 V N 3.595 123.659 119.914 0.249 0.000 2.656 119 V HA 0.487 4.607 4.120 -0.001 0.000 0.307 119 V C -0.430 175.766 176.094 0.171 0.000 1.051 119 V CA -0.854 61.563 62.300 0.196 0.000 0.893 119 V CB 1.664 33.544 31.823 0.094 0.000 0.999 119 V HN 0.897 nan 8.190 nan 0.000 0.426 120 M N 5.527 125.153 119.600 0.043 0.000 2.530 120 M HA 0.730 5.210 4.480 -0.001 0.000 0.307 120 M C -1.925 174.304 176.300 -0.117 0.000 1.161 120 M CA -0.535 54.631 55.300 -0.223 0.000 0.903 120 M CB 2.177 34.358 32.600 -0.699 0.000 1.711 120 M HN 0.618 nan 8.290 nan 0.000 0.451 121 I N 3.769 124.259 120.570 -0.133 0.000 2.439 121 I HA 0.504 4.673 4.170 -0.001 0.000 0.283 121 I C -1.071 175.027 176.117 -0.031 0.000 1.023 121 I CA -0.669 60.594 61.300 -0.062 0.000 1.100 121 I CB 1.392 39.346 38.000 -0.077 0.000 1.238 121 I HN 0.649 nan 8.210 nan 0.000 0.445 122 H N 6.007 125.022 119.070 -0.093 0.000 3.153 122 H HA 0.091 4.647 4.556 -0.001 0.000 0.323 122 H C -0.586 174.704 175.328 -0.062 0.000 1.096 122 H CA -0.754 55.243 56.048 -0.085 0.000 1.385 122 H CB 1.699 31.390 29.762 -0.119 0.000 2.027 122 H HN 0.762 nan 8.280 nan 0.000 0.499 123 Q N 2.212 122.214 119.800 0.337 0.000 2.423 123 Q HA -0.153 4.187 4.340 -0.001 0.000 0.332 123 Q C -2.040 173.983 176.000 0.038 0.000 1.355 123 Q CA 0.441 56.329 55.803 0.141 0.000 0.947 123 Q CB -0.558 28.225 28.738 0.075 0.000 1.189 123 Q HN 0.384 nan 8.270 nan 0.000 0.418 139 C N 0.614 119.949 119.300 0.058 0.000 2.735 139 C HA 0.257 4.717 4.460 -0.001 0.000 0.444 139 C C 2.200 177.205 174.990 0.024 0.000 1.331 139 C CA 0.247 59.273 59.018 0.014 0.000 2.225 139 C CB -0.486 27.236 27.740 -0.030 0.000 2.917 139 C HN 0.870 nan 8.230 nan 0.000 0.567 140 R N 1.116 121.639 120.500 0.038 0.000 2.083 140 R HA -0.174 4.166 4.340 -0.001 0.000 0.237 140 R C 2.074 178.388 176.300 0.023 0.000 1.137 140 R CA 2.124 58.242 56.100 0.029 0.000 0.951 140 R CB -0.493 29.831 30.300 0.039 0.000 0.851 140 R HN 0.578 nan 8.270 nan 0.000 0.434 141 E N 1.237 121.456 120.200 0.033 0.000 2.160 141 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 141 E C 1.670 178.272 176.600 0.002 0.000 0.991 141 E CA 1.155 57.564 56.400 0.014 0.000 0.810 141 E CB -0.170 29.539 29.700 0.016 0.000 0.742 141 E HN 0.323 nan 8.360 nan 0.000 0.466 142 I N -0.182 120.392 120.570 0.007 0.000 2.113 142 I HA -0.259 3.911 4.170 -0.001 0.000 0.238 142 I C 1.862 177.972 176.117 -0.012 0.000 1.070 142 I CA 0.664 61.960 61.300 -0.006 0.000 1.332 142 I CB -0.302 37.697 38.000 -0.002 0.000 1.044 142 I HN 0.201 nan 8.210 nan 0.000 0.402 143 L N 0.821 122.040 121.223 -0.007 0.000 2.081 143 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 143 L C 2.420 179.283 176.870 -0.011 0.000 1.080 143 L CA 1.866 56.701 54.840 -0.008 0.000 0.754 143 L CB -1.485 40.572 42.059 -0.004 0.000 0.893 143 L HN 0.316 nan 8.230 nan 0.000 0.433 144 K N -0.591 119.803 120.400 -0.010 0.000 2.026 144 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 144 K C 2.103 178.689 176.600 -0.024 0.000 1.048 144 K CA 1.171 57.450 56.287 -0.013 0.000 0.929 144 K CB -0.233 32.261 32.500 -0.010 0.000 0.713 144 K HN 0.163 nan 8.250 nan 0.000 0.439 145 V N 1.855 121.749 119.914 -0.032 0.000 2.343 145 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 145 V C 2.367 178.422 176.094 -0.064 0.000 1.051 145 V CA 1.754 64.021 62.300 -0.055 0.000 1.036 145 V CB -0.424 31.362 31.823 -0.062 0.000 0.654 145 V HN 0.333 nan 8.190 nan 0.000 0.451 146 K N 0.342 120.714 120.400 -0.047 0.000 2.097 146 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 146 K C 2.121 178.706 176.600 -0.025 0.000 1.049 146 K CA 1.560 57.822 56.287 -0.040 0.000 0.933 146 K CB -0.551 31.934 32.500 -0.025 0.000 0.717 146 K HN 0.492 nan 8.250 nan 0.000 0.442 147 G N 0.732 109.521 108.800 -0.018 0.000 2.404 147 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.215 147 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.215 147 G C 1.539 176.438 174.900 -0.002 0.000 1.174 147 G CA 0.852 45.947 45.100 -0.007 0.000 0.780 147 G HN 0.273 nan 8.290 nan 0.000 0.537 148 R N -0.193 120.298 120.500 -0.014 0.000 2.073 148 R HA -0.004 4.336 4.340 -0.001 0.000 0.234 148 R C 2.581 178.884 176.300 0.005 0.000 1.134 148 R CA 1.518 57.612 56.100 -0.009 0.000 0.952 148 R CB -0.425 29.857 30.300 -0.029 0.000 0.850 148 R HN 0.223 nan 8.270 nan 0.000 0.433 149 M N 0.915 120.495 119.600 -0.032 0.000 2.108 149 M HA -0.166 4.314 4.480 -0.001 0.000 0.261 149 M C 1.714 178.091 176.300 0.128 0.000 1.066 149 M CA 1.611 56.899 55.300 -0.019 0.000 1.107 149 M CB -1.175 31.333 32.600 -0.153 0.000 1.356 149 M HN 0.270 nan 8.290 nan 0.000 0.406 150 N N 0.251 118.992 118.700 0.068 0.000 2.188 150 N HA -0.131 4.608 4.740 -0.001 0.000 0.184 150 N C 1.649 177.208 175.510 0.082 0.000 1.018 150 N CA 1.112 54.210 53.050 0.080 0.000 0.858 150 N CB -0.150 38.361 38.487 0.040 0.000 0.989 150 N HN 0.515 nan 8.380 nan 0.000 0.426 151 E N 0.855 121.092 120.200 0.062 0.000 2.051 151 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 151 E C 2.133 178.772 176.600 0.065 0.000 0.991 151 E CA 0.686 57.115 56.400 0.048 0.000 0.799 151 E CB -0.092 29.625 29.700 0.030 0.000 0.748 151 E HN 0.244 nan 8.360 nan 0.000 0.449 152 L N 0.411 121.697 121.223 0.105 0.000 2.083 152 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 152 L C 2.606 179.564 176.870 0.147 0.000 1.083 152 L CA 0.738 55.659 54.840 0.135 0.000 0.752 152 L CB -0.299 41.877 42.059 0.194 0.000 0.899 152 L HN 0.254 nan 8.230 nan 0.000 0.433 153 M N -0.667 119.031 119.600 0.163 0.000 2.117 153 M HA -0.203 4.276 4.480 -0.001 0.000 0.262 153 M C 2.571 178.927 176.300 0.093 0.000 1.065 153 M CA 1.985 57.355 55.300 0.117 0.000 1.114 153 M CB -0.884 31.816 32.600 0.166 0.000 1.361 153 M HN 0.353 nan 8.290 nan 0.000 0.408 154 A N 0.224 123.086 122.820 0.069 0.000 1.933 154 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 154 A C 2.094 179.675 177.584 -0.005 0.000 1.175 154 A CA 1.097 53.149 52.037 0.025 0.000 0.628 154 A CB -0.631 18.379 19.000 0.016 0.000 0.814 154 A HN 0.371 nan 8.150 nan 0.000 0.444 155 L N -0.950 120.264 121.223 -0.015 0.000 2.056 155 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 155 L C 2.416 179.214 176.870 -0.120 0.000 1.078 155 L CA 1.768 56.557 54.840 -0.085 0.000 0.749 155 L CB -1.536 40.446 42.059 -0.128 0.000 0.901 155 L HN 0.506 nan 8.230 nan 0.000 0.433 156 H N -0.744 118.308 119.070 -0.031 0.000 2.436 156 H HA -0.035 4.521 4.556 -0.001 0.000 0.294 156 H C 2.094 177.388 175.328 -0.057 0.000 1.048 156 H CA 1.911 57.928 56.048 -0.051 0.000 1.353 156 H CB 0.205 29.915 29.762 -0.087 0.000 1.414 156 H HN 0.422 nan 8.280 nan 0.000 0.536 157 T N -3.674 110.919 114.554 0.065 0.000 3.044 157 T HA 0.198 4.548 4.350 -0.001 0.000 0.255 157 T C 1.790 176.452 174.700 -0.063 0.000 1.073 157 T CA 0.936 63.037 62.100 0.003 0.000 1.125 157 T CB 0.275 69.149 68.868 0.010 0.000 0.908 157 T HN 0.426 nan 8.240 nan 0.000 0.480 158 G N 0.896 109.659 108.800 -0.061 0.000 2.175 158 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 158 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 158 G C 0.078 174.915 174.900 -0.104 0.000 0.982 158 G CA 0.015 45.068 45.100 -0.079 0.000 0.641 158 G HN 0.626 nan 8.290 nan 0.000 0.527 159 Q N 0.700 120.418 119.800 -0.135 0.000 2.407 159 Q HA 0.509 4.849 4.340 -0.001 0.000 0.214 159 Q C 1.055 177.009 176.000 -0.077 0.000 1.043 159 Q CA 0.494 56.203 55.803 -0.156 0.000 0.983 159 Q CB 1.101 29.694 28.738 -0.242 0.000 1.211 159 Q HN 0.792 nan 8.270 nan 0.000 0.564 160 S N -0.220 115.444 115.700 -0.060 0.000 2.601 160 S HA 0.086 4.556 4.470 -0.001 0.000 0.271 160 S C 0.960 175.555 174.600 -0.008 0.000 1.305 160 S CA -0.653 57.530 58.200 -0.030 0.000 1.022 160 S CB 0.627 63.812 63.200 -0.025 0.000 0.940 160 S HN 0.566 nan 8.310 nan 0.000 0.525 161 L N 1.799 123.020 121.223 -0.002 0.000 2.083 161 L HA 0.004 4.344 4.340 -0.001 0.000 0.209 161 L C 2.307 179.185 176.870 0.013 0.000 1.083 161 L CA 1.876 56.722 54.840 0.010 0.000 0.752 161 L CB -1.146 40.916 42.059 0.006 0.000 0.899 161 L HN 0.920 nan 8.230 nan 0.000 0.433 162 E N -1.364 118.840 120.200 0.007 0.000 2.158 162 E HA -0.228 4.121 4.350 -0.001 0.000 0.191 162 E C 2.009 178.618 176.600 0.016 0.000 0.982 162 E CA 0.773 57.178 56.400 0.008 0.000 0.823 162 E CB -0.021 29.681 29.700 0.003 0.000 0.766 162 E HN 0.466 nan 8.360 nan 0.000 0.468 163 Q N 1.122 120.933 119.800 0.018 0.000 2.079 163 Q HA -0.137 4.203 4.340 -0.001 0.000 0.200 163 Q C 2.013 178.061 176.000 0.080 0.000 0.974 163 Q CA 1.234 57.060 55.803 0.037 0.000 0.840 163 Q CB -0.063 28.682 28.738 0.012 0.000 0.898 163 Q HN 0.184 nan 8.270 nan 0.000 0.430 164 I N 0.695 121.314 120.570 0.080 0.000 2.142 164 I HA -0.243 3.927 4.170 -0.001 0.000 0.240 164 I C 2.088 178.238 176.117 0.055 0.000 1.078 164 I CA 1.646 63.012 61.300 0.109 0.000 1.343 164 I CB -1.126 36.931 38.000 0.095 0.000 1.046 164 I HN 0.401 nan 8.210 nan 0.000 0.405 165 E N 0.255 120.473 120.200 0.031 0.000 2.147 165 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 165 E C 2.368 178.961 176.600 -0.012 0.000 1.005 165 E CA 1.305 57.708 56.400 0.005 0.000 0.810 165 E CB -0.069 29.633 29.700 0.004 0.000 0.736 165 E HN 0.417 nan 8.360 nan 0.000 0.460 166 R N 0.393 120.893 120.500 0.001 0.000 2.062 166 R HA -0.111 4.229 4.340 -0.001 0.000 0.231 166 R C 1.763 178.044 176.300 -0.032 0.000 1.136 166 R CA 1.473 57.566 56.100 -0.010 0.000 0.948 166 R CB -0.059 30.246 30.300 0.008 0.000 0.845 166 R HN 0.137 nan 8.270 nan 0.000 0.430 167 D N -0.428 119.965 120.400 -0.013 0.000 2.277 167 D HA -0.058 4.581 4.640 -0.001 0.000 0.208 167 D C 1.573 177.795 176.300 -0.131 0.000 0.962 167 D CA 1.027 54.995 54.000 -0.054 0.000 0.865 167 D CB -0.240 40.548 40.800 -0.020 0.000 0.939 167 D HN 0.141 nan 8.370 nan 0.000 0.510 168 T N 1.010 115.492 114.554 -0.120 0.000 2.897 168 T HA -0.132 4.218 4.350 -0.001 0.000 0.271 168 T C 1.548 176.006 174.700 -0.404 0.000 1.084 168 T CA 0.919 62.904 62.100 -0.191 0.000 1.123 168 T CB -0.116 68.688 68.868 -0.106 0.000 0.865 168 T HN 0.355 nan 8.240 nan 0.000 0.496 169 E N 0.491 120.499 120.200 -0.319 0.000 2.347 169 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 169 E C 0.562 176.931 176.600 -0.384 0.000 1.008 169 E CA 0.243 56.416 56.400 -0.379 0.000 0.852 169 E CB 0.162 29.766 29.700 -0.160 0.000 0.783 169 E HN 0.237 nan 8.360 nan 0.000 0.505 170 R N 2.121 122.454 120.500 -0.279 0.000 2.370 170 R HA 0.052 4.392 4.340 -0.001 0.000 0.309 170 R C -0.305 175.946 176.300 -0.082 0.000 1.059 170 R CA 0.046 56.059 56.100 -0.145 0.000 0.981 170 R CB 0.162 30.394 30.300 -0.113 0.000 0.972 170 R HN -0.009 nan 8.270 nan 0.000 0.437 171 D N 3.427 123.864 120.400 0.063 0.000 2.468 171 D HA 0.137 4.776 4.640 -0.001 0.000 0.218 171 D C -0.190 176.109 176.300 -0.002 0.000 1.155 171 D CA -0.096 53.979 54.000 0.125 0.000 0.924 171 D CB 0.146 41.023 40.800 0.129 0.000 1.029 171 D HN 0.403 nan 8.370 nan 0.000 0.515 172 R N 2.791 123.233 120.500 -0.096 0.000 2.644 172 R HA 0.262 4.601 4.340 -0.001 0.000 0.257 172 R C -1.631 174.567 176.300 -0.169 0.000 1.082 172 R CA -0.625 55.439 56.100 -0.060 0.000 0.927 172 R CB 0.350 30.636 30.300 -0.023 0.000 1.258 172 R HN -0.011 nan 8.270 nan 0.000 0.459 173 F N 2.594 122.545 119.950 0.001 0.000 2.403 173 F HA 0.491 5.018 4.527 -0.000 0.000 0.326 173 F C -0.139 175.650 175.800 -0.019 0.000 1.081 173 F CA -0.663 57.334 58.000 -0.005 0.000 1.041 173 F CB 1.178 40.181 39.000 0.005 0.000 1.234 173 F HN 0.230 nan 8.300 nan 0.000 0.503 174 L N 1.608 122.942 121.223 0.184 0.000 2.307 174 L HA 0.391 4.731 4.340 -0.001 0.000 0.284 174 L C 0.081 177.021 176.870 0.116 0.000 1.023 174 L CA -0.587 54.309 54.840 0.093 0.000 0.810 174 L CB 1.439 43.506 42.059 0.014 0.000 1.231 174 L HN 0.654 nan 8.230 nan 0.000 0.423 175 S N 1.694 117.443 115.700 0.082 0.000 2.593 175 S HA 0.440 4.909 4.470 -0.001 0.000 0.269 175 S C 1.461 176.098 174.600 0.061 0.000 1.334 175 S CA -0.089 58.149 58.200 0.063 0.000 1.015 175 S CB 0.925 64.154 63.200 0.048 0.000 0.912 175 S HN 0.778 nan 8.310 nan 0.000 0.541 176 A N 2.586 125.438 122.820 0.054 0.000 1.894 176 A HA -0.110 4.209 4.320 -0.001 0.000 0.220 176 A C 0.141 177.760 177.584 0.057 0.000 1.237 176 A CA 2.072 54.144 52.037 0.057 0.000 0.660 176 A CB -2.370 16.660 19.000 0.050 0.000 0.835 176 A HN 0.838 nan 8.150 nan 0.000 0.461 177 P HA -0.125 nan 4.420 nan 0.000 0.218 177 P C 1.029 178.365 177.300 0.059 0.000 1.149 177 P CA 1.507 64.638 63.100 0.052 0.000 0.817 177 P CB -0.188 31.539 31.700 0.045 0.000 0.785 178 E N 0.223 120.459 120.200 0.061 0.000 2.077 178 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 178 E C 2.259 178.916 176.600 0.094 0.000 0.989 178 E CA 1.269 57.712 56.400 0.071 0.000 0.800 178 E CB -0.533 29.201 29.700 0.056 0.000 0.746 178 E HN 0.181 nan 8.360 nan 0.000 0.452 179 A N 0.796 123.663 122.820 0.078 0.000 1.933 179 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 179 A C 2.468 180.112 177.584 0.100 0.000 1.175 179 A CA 1.042 53.133 52.037 0.091 0.000 0.628 179 A CB -0.586 18.453 19.000 0.065 0.000 0.814 179 A HN 0.121 nan 8.150 nan 0.000 0.444 180 V N 0.511 120.468 119.914 0.072 0.000 2.295 180 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 180 V C 2.448 178.575 176.094 0.055 0.000 1.049 180 V CA 2.359 64.689 62.300 0.050 0.000 1.024 180 V CB -0.798 31.050 31.823 0.043 0.000 0.648 180 V HN 0.676 nan 8.190 nan 0.000 0.447 181 E N -1.114 119.130 120.200 0.074 0.000 2.106 181 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 181 E C 2.090 178.737 176.600 0.079 0.000 0.984 181 E CA 1.394 57.834 56.400 0.066 0.000 0.806 181 E CB -0.225 29.518 29.700 0.072 0.000 0.750 181 E HN 0.726 nan 8.360 nan 0.000 0.458 182 Y N 0.781 121.082 120.300 0.003 0.000 2.509 182 Y HA -0.013 4.537 4.550 -0.001 0.000 0.293 182 Y C 1.495 177.392 175.900 -0.006 0.000 1.133 182 Y CA 1.298 59.398 58.100 0.000 0.000 1.283 182 Y CB 0.301 38.764 38.460 0.004 0.000 1.001 182 Y HN 0.156 nan 8.280 nan 0.000 0.555 183 G N -0.331 108.509 108.800 0.066 0.000 2.141 183 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.242 183 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.242 183 G C 0.933 175.866 174.900 0.055 0.000 0.982 183 G CA 0.422 45.525 45.100 0.005 0.000 0.662 183 G HN 0.433 nan 8.290 nan 0.000 0.527 184 L N -0.501 120.806 121.223 0.140 0.000 2.027 184 L HA 0.164 4.503 4.340 -0.001 0.000 0.206 184 L C 1.863 178.739 176.870 0.009 0.000 1.074 184 L CA 1.977 56.876 54.840 0.098 0.000 0.745 184 L CB -0.426 41.700 42.059 0.111 0.000 0.898 184 L HN 0.554 nan 8.230 nan 0.000 0.433 185 V N -5.230 114.683 119.914 -0.000 0.000 3.046 185 V HA 0.353 4.473 4.120 -0.001 0.000 0.316 185 V C 0.182 176.223 176.094 -0.088 0.000 1.104 185 V CA -0.828 61.432 62.300 -0.066 0.000 1.006 185 V CB 1.891 33.689 31.823 -0.041 0.000 1.058 185 V HN -0.002 nan 8.190 nan 0.000 0.440 186 D N 1.105 121.390 120.400 -0.191 0.000 2.216 186 D HA 0.145 4.785 4.640 -0.001 0.000 0.208 186 D C 0.886 177.123 176.300 -0.106 0.000 0.960 186 D CA 1.737 55.630 54.000 -0.179 0.000 0.861 186 D CB 0.675 41.299 40.800 -0.293 0.000 0.985 186 D HN 0.901 nan 8.370 nan 0.000 0.493 187 S N -0.633 115.011 115.700 -0.092 0.000 2.661 187 S HA 0.425 4.894 4.470 -0.001 0.000 0.268 187 S C -0.988 173.716 174.600 0.173 0.000 1.162 187 S CA -0.988 57.252 58.200 0.067 0.000 0.817 187 S CB 1.552 64.832 63.200 0.134 0.000 1.141 187 S HN -0.099 nan 8.310 nan 0.000 0.477 188 I N 1.535 122.201 120.570 0.160 0.000 2.365 188 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 188 I C -0.171 176.033 176.117 0.146 0.000 1.004 188 I CA -0.565 60.818 61.300 0.138 0.000 1.311 188 I CB 0.650 38.695 38.000 0.076 0.000 1.401 188 I HN 0.628 nan 8.210 nan 0.000 0.491 189 L N 5.821 127.101 121.223 0.094 0.000 2.305 189 L HA 0.291 4.631 4.340 -0.001 0.000 0.281 189 L C 0.917 177.742 176.870 -0.075 0.000 1.085 189 L CA 0.150 54.963 54.840 -0.045 0.000 0.813 189 L CB 1.375 43.349 42.059 -0.142 0.000 1.157 189 L HN 0.748 nan 8.230 nan 0.000 0.436 190 T N 0.566 115.051 114.554 -0.115 0.000 3.232 190 T HA 0.247 4.597 4.350 -0.001 0.000 0.259 190 T C -0.025 174.333 174.700 -0.570 0.000 0.987 190 T CA 0.117 62.069 62.100 -0.247 0.000 1.096 190 T CB 0.406 69.228 68.868 -0.077 0.000 1.131 190 T HN 0.482 nan 8.240 nan 0.000 0.445 191 H N 1.428 120.481 119.070 -0.027 0.000 3.046 191 H HA 0.433 4.988 4.556 -0.001 0.000 0.363 191 H C -0.816 174.481 175.328 -0.052 0.000 1.203 191 H CA -0.898 55.131 56.048 -0.032 0.000 1.169 191 H CB 2.011 31.762 29.762 -0.019 0.000 1.851 191 H HN 0.231 nan 8.280 nan 0.000 0.546 192 R N 1.581 122.115 120.500 0.058 0.000 2.441 192 R HA 0.261 4.601 4.340 -0.001 0.000 0.284 192 R C -0.458 175.847 176.300 0.009 0.000 1.070 192 R CA -0.502 55.593 56.100 -0.009 0.000 1.047 192 R CB 0.598 30.874 30.300 -0.039 0.000 1.016 192 R HN 0.513 nan 8.270 nan 0.000 0.477 193 N N 0.000 118.695 118.700 -0.009 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 193 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667