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 3by9_1_A DATA FIRST_RESID 28 DATA SEQUENCE RFQYQALLNE HQSQLDRFSS HIVATLDKYA HIPHLISKDK ELVDALLSAQ DATA SEQUENCE NSAQIDITNR YLEQVNEVIQ AADTYLIDRF GNTIASSNWN LDRSFIGRNF DATA SEQUENCE AWRPYFYLSI AGQKSQYFAL GSTSGQRGYY YAYPVIYAAE ILGVIVVKXD DATA SEQUENCE LSAIEQGWQN KSSYFVATDD HQVVFXSSQP AWLFHSVADL SPAQLNDIRQ DATA SEQUENCE SQQYLDSPIP SLGWQGDLQA EQSEWRKPEK HWLQDDYIVS SRPLPELALT DATA SEQUENCE IRVLSPKI 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.296 176.300 -0.006 0.000 0.893 28 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 28 R CB 0.000 30.317 30.300 0.028 0.000 0.687 29 F N 0.833 120.810 119.950 0.045 0.000 2.699 29 F HA 0.197 4.724 4.527 -0.000 0.000 0.298 29 F C 1.312 177.133 175.800 0.035 0.000 1.154 29 F CA 0.665 58.682 58.000 0.030 0.000 1.457 29 F CB -0.072 38.937 39.000 0.015 0.000 1.106 29 F HN -0.080 nan 8.300 nan 0.000 0.585 30 Q N -1.459 118.145 119.800 -0.328 0.000 2.246 30 Q HA 0.046 4.385 4.340 -0.001 0.000 0.222 30 Q C 1.345 177.297 176.000 -0.080 0.000 0.851 30 Q CA -0.124 55.555 55.803 -0.206 0.000 0.945 30 Q CB -0.053 28.438 28.738 -0.412 0.000 1.122 30 Q HN 0.620 nan 8.270 nan 0.000 0.508 31 Y N 1.539 121.743 120.300 -0.160 0.000 2.145 31 Y HA -0.351 4.199 4.550 -0.001 0.000 0.286 31 Y C 2.566 178.402 175.900 -0.106 0.000 1.145 31 Y CA 1.839 59.860 58.100 -0.131 0.000 1.148 31 Y CB 0.449 38.848 38.460 -0.102 0.000 0.981 31 Y HN 0.105 nan 8.280 nan 0.000 0.507 32 Q N 0.504 120.422 119.800 0.197 0.000 2.124 32 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 32 Q C 2.176 178.200 176.000 0.040 0.000 0.977 32 Q CA 1.813 57.686 55.803 0.117 0.000 0.850 32 Q CB -0.560 28.222 28.738 0.073 0.000 0.901 32 Q HN 0.519 nan 8.270 nan 0.000 0.429 33 A N -0.031 122.801 122.820 0.020 0.000 1.933 33 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 33 A C 1.963 179.505 177.584 -0.070 0.000 1.175 33 A CA 1.442 53.474 52.037 -0.009 0.000 0.628 33 A CB -0.753 18.251 19.000 0.007 0.000 0.814 33 A HN 0.473 nan 8.150 nan 0.000 0.444 34 L N -0.246 120.892 121.223 -0.141 0.000 2.056 34 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 34 L C 2.202 178.844 176.870 -0.381 0.000 1.078 34 L CA 1.585 56.255 54.840 -0.283 0.000 0.749 34 L CB -0.527 41.289 42.059 -0.405 0.000 0.901 34 L HN 0.386 nan 8.230 nan 0.000 0.433 35 L N -0.276 120.793 121.223 -0.258 0.000 2.131 35 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 35 L C 2.248 179.100 176.870 -0.029 0.000 1.092 35 L CA 0.990 55.736 54.840 -0.156 0.000 0.759 35 L CB -0.805 41.262 42.059 0.014 0.000 0.903 35 L HN 0.379 nan 8.230 nan 0.000 0.435 36 N N -0.047 118.641 118.700 -0.020 0.000 2.142 36 N HA -0.202 4.538 4.740 -0.001 0.000 0.186 36 N C 1.826 177.351 175.510 0.025 0.000 1.023 36 N CA 1.105 54.164 53.050 0.015 0.000 0.852 36 N CB -0.187 38.307 38.487 0.011 0.000 0.998 36 N HN 0.264 nan 8.380 nan 0.000 0.424 37 E N 0.476 120.676 120.200 0.001 0.000 2.106 37 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 37 E C 1.548 178.218 176.600 0.117 0.000 0.984 37 E CA 1.273 57.690 56.400 0.028 0.000 0.806 37 E CB -0.238 29.460 29.700 -0.004 0.000 0.750 37 E HN 0.346 nan 8.360 nan 0.000 0.458 38 H N 0.273 119.340 119.070 -0.004 0.000 2.352 38 H HA -0.058 4.498 4.556 -0.001 0.000 0.299 38 H C 1.946 177.296 175.328 0.035 0.000 1.097 38 H CA 1.679 57.738 56.048 0.018 0.000 1.311 38 H CB -0.123 29.640 29.762 0.003 0.000 1.377 38 H HN 0.215 nan 8.280 nan 0.000 0.504 39 Q N -0.262 119.637 119.800 0.165 0.000 2.135 39 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 39 Q C 2.545 178.593 176.000 0.080 0.000 0.981 39 Q CA 1.337 57.202 55.803 0.104 0.000 0.856 39 Q CB -0.479 28.305 28.738 0.077 0.000 0.902 39 Q HN 0.367 nan 8.270 nan 0.000 0.425 40 S N 0.273 116.012 115.700 0.065 0.000 2.368 40 S HA -0.155 4.315 4.470 -0.001 0.000 0.224 40 S C 1.854 176.475 174.600 0.035 0.000 1.029 40 S CA 1.095 59.318 58.200 0.038 0.000 0.988 40 S CB 0.091 63.301 63.200 0.017 0.000 0.838 40 S HN 0.374 nan 8.310 nan 0.000 0.462 41 Q N 0.284 120.109 119.800 0.042 0.000 2.084 41 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 41 Q C 2.292 178.359 176.000 0.113 0.000 0.978 41 Q CA 1.578 57.389 55.803 0.013 0.000 0.844 41 Q CB -0.319 28.426 28.738 0.012 0.000 0.898 41 Q HN 0.520 nan 8.270 nan 0.000 0.426 42 L N 0.636 121.943 121.223 0.139 0.000 2.093 42 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 42 L C 1.798 178.755 176.870 0.145 0.000 1.085 42 L CA 0.819 55.764 54.840 0.174 0.000 0.755 42 L CB -0.360 41.772 42.059 0.122 0.000 0.904 42 L HN 0.179 nan 8.230 nan 0.000 0.435 43 D N 0.057 120.515 120.400 0.096 0.000 2.097 43 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 43 D C 2.372 178.716 176.300 0.074 0.000 0.989 43 D CA 1.170 55.212 54.000 0.069 0.000 0.827 43 D CB -0.090 40.738 40.800 0.047 0.000 0.966 43 D HN 0.213 nan 8.370 nan 0.000 0.456 44 R N -0.585 119.960 120.500 0.075 0.000 2.075 44 R HA -0.091 4.249 4.340 -0.001 0.000 0.232 44 R C 2.246 178.640 176.300 0.156 0.000 1.126 44 R CA 0.668 56.811 56.100 0.071 0.000 0.963 44 R CB -0.405 29.902 30.300 0.013 0.000 0.858 44 R HN 0.162 nan 8.270 nan 0.000 0.435 45 F N 1.428 121.385 119.950 0.012 0.000 2.259 45 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 45 F C 2.212 178.048 175.800 0.060 0.000 1.088 45 F CA 1.026 59.058 58.000 0.053 0.000 1.358 45 F CB -0.142 38.937 39.000 0.130 0.000 1.040 45 F HN -0.138 nan 8.300 nan 0.000 0.505 46 S N -0.975 114.757 115.700 0.054 0.000 2.368 46 S HA -0.217 4.253 4.470 -0.001 0.000 0.225 46 S C 2.288 176.843 174.600 -0.075 0.000 1.030 46 S CA 1.371 59.539 58.200 -0.054 0.000 0.999 46 S CB -0.718 62.491 63.200 0.015 0.000 0.844 46 S HN 0.462 nan 8.310 nan 0.000 0.459 47 S N 0.551 116.245 115.700 -0.010 0.000 2.382 47 S HA -0.219 4.251 4.470 -0.001 0.000 0.228 47 S C 1.843 176.430 174.600 -0.022 0.000 1.027 47 S CA 1.699 59.894 58.200 -0.009 0.000 0.991 47 S CB -0.385 62.828 63.200 0.021 0.000 0.823 47 S HN 0.717 nan 8.310 nan 0.000 0.469 48 H N 0.792 119.791 119.070 -0.117 0.000 2.357 48 H HA 0.139 4.695 4.556 -0.001 0.000 0.301 48 H C 1.865 177.066 175.328 -0.212 0.000 1.082 48 H CA 1.992 57.958 56.048 -0.137 0.000 1.342 48 H CB -0.445 29.250 29.762 -0.111 0.000 1.389 48 H HN 0.438 nan 8.280 nan 0.000 0.511 49 I N -0.500 119.808 120.570 -0.436 0.000 2.142 49 I HA -0.268 3.902 4.170 -0.001 0.000 0.240 49 I C 2.305 178.244 176.117 -0.297 0.000 1.078 49 I CA 1.238 62.259 61.300 -0.465 0.000 1.343 49 I CB -0.274 37.452 38.000 -0.457 0.000 1.046 49 I HN 0.167 nan 8.210 nan 0.000 0.405 50 V N 1.006 120.801 119.914 -0.198 0.000 2.343 50 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 50 V C 2.670 178.701 176.094 -0.106 0.000 1.051 50 V CA 2.044 64.274 62.300 -0.116 0.000 1.036 50 V CB -1.014 30.766 31.823 -0.071 0.000 0.654 50 V HN 0.515 nan 8.190 nan 0.000 0.451 51 A N -0.580 122.165 122.820 -0.126 0.000 1.969 51 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 51 A C 2.382 179.904 177.584 -0.103 0.000 1.169 51 A CA 2.357 54.336 52.037 -0.098 0.000 0.635 51 A CB -0.766 18.190 19.000 -0.073 0.000 0.810 51 A HN 0.511 nan 8.150 nan 0.000 0.445 52 T N 0.292 114.734 114.554 -0.187 0.000 2.770 52 T HA 0.002 4.351 4.350 -0.001 0.000 0.263 52 T C 1.788 176.528 174.700 0.066 0.000 1.039 52 T CA 1.279 63.310 62.100 -0.115 0.000 1.142 52 T CB -0.324 68.361 68.868 -0.305 0.000 0.868 52 T HN 0.353 nan 8.240 nan 0.000 0.435 53 L N 0.993 122.217 121.223 0.001 0.000 2.131 53 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 53 L C 2.392 179.351 176.870 0.149 0.000 1.092 53 L CA 1.148 56.066 54.840 0.130 0.000 0.759 53 L CB -0.503 41.568 42.059 0.019 0.000 0.903 53 L HN 0.242 nan 8.230 nan 0.000 0.435 54 D N 0.341 120.765 120.400 0.041 0.000 2.309 54 D HA -0.174 4.466 4.640 -0.001 0.000 0.212 54 D C 1.938 178.250 176.300 0.021 0.000 0.968 54 D CA 1.028 55.026 54.000 -0.005 0.000 0.882 54 D CB 0.167 40.933 40.800 -0.058 0.000 0.918 54 D HN 0.172 nan 8.370 nan 0.000 0.503 55 K N -1.291 119.111 120.400 0.002 0.000 2.432 55 K HA -0.047 4.272 4.320 -0.001 0.000 0.196 55 K C 0.678 177.041 176.600 -0.395 0.000 1.038 55 K CA 0.624 56.812 56.287 -0.166 0.000 0.986 55 K CB 0.199 32.477 32.500 -0.370 0.000 0.782 55 K HN 0.354 nan 8.250 nan 0.000 0.485 56 Y N -1.438 118.861 120.300 -0.002 0.000 2.512 56 Y HA 0.255 4.804 4.550 -0.000 0.000 0.268 56 Y C 2.044 177.726 175.900 -0.363 0.000 1.102 56 Y CA -0.092 57.939 58.100 -0.115 0.000 1.261 56 Y CB 0.161 38.661 38.460 0.068 0.000 1.250 56 Y HN -0.064 nan 8.280 nan 0.000 0.506 57 A N 0.683 123.271 122.820 -0.388 0.000 1.978 57 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 57 A C 1.700 179.058 177.584 -0.377 0.000 1.170 57 A CA 2.204 53.646 52.037 -0.993 0.000 0.636 57 A CB -0.888 17.736 19.000 -0.626 0.000 0.810 57 A HN 0.646 nan 8.150 nan 0.000 0.448 58 H N -1.729 117.183 119.070 -0.264 0.000 2.551 58 H HA 0.223 4.778 4.556 -0.001 0.000 0.271 58 H C 1.457 176.705 175.328 -0.133 0.000 0.984 58 H CA 0.242 56.199 56.048 -0.152 0.000 1.164 58 H CB -0.467 29.222 29.762 -0.121 0.000 1.437 58 H HN 0.363 nan 8.280 nan 0.000 0.550 59 I N 1.760 122.011 120.570 -0.532 0.000 2.252 59 I HA -0.043 4.127 4.170 -0.001 0.000 0.245 59 I C -0.590 175.417 176.117 -0.183 0.000 1.102 59 I CA -0.106 60.951 61.300 -0.406 0.000 1.385 59 I CB -1.877 35.922 38.000 -0.334 0.000 1.064 59 I HN 0.176 nan 8.210 nan 0.000 0.414 60 P HA -0.182 nan 4.420 nan 0.000 0.215 60 P C 1.897 179.135 177.300 -0.103 0.000 1.153 60 P CA 1.555 64.649 63.100 -0.009 0.000 0.853 60 P CB -0.229 31.543 31.700 0.119 0.000 0.788 61 H N -0.618 118.162 119.070 -0.482 0.000 2.353 61 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 61 H C 1.925 177.034 175.328 -0.366 0.000 1.090 61 H CA 0.850 56.368 56.048 -0.883 0.000 1.327 61 H CB -0.404 28.759 29.762 -0.998 0.000 1.383 61 H HN -0.096 nan 8.280 nan 0.000 0.508 62 L N 1.960 123.023 121.223 -0.268 0.000 2.043 62 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 62 L C 2.204 178.998 176.870 -0.127 0.000 1.075 62 L CA 2.019 56.719 54.840 -0.233 0.000 0.752 62 L CB -0.559 41.398 42.059 -0.171 0.000 0.891 62 L HN 0.572 nan 8.230 nan 0.000 0.432 63 I N -3.447 117.085 120.570 -0.063 0.000 3.968 63 I HA 0.130 4.300 4.170 -0.001 0.000 0.328 63 I C 2.129 178.291 176.117 0.075 0.000 1.290 63 I CA 0.667 61.990 61.300 0.039 0.000 1.163 63 I CB -0.511 37.531 38.000 0.071 0.000 1.024 63 I HN 0.266 nan 8.210 nan 0.000 0.413 64 S N 2.154 117.888 115.700 0.056 0.000 2.374 64 S HA -0.186 4.284 4.470 -0.001 0.000 0.227 64 S C 1.811 176.492 174.600 0.136 0.000 1.037 64 S CA 1.247 59.527 58.200 0.133 0.000 1.024 64 S CB -0.552 62.789 63.200 0.235 0.000 0.861 64 S HN 0.597 nan 8.310 nan 0.000 0.456 65 K N 1.109 121.576 120.400 0.112 0.000 2.387 65 K HA 0.194 4.514 4.320 -0.001 0.000 0.198 65 K C -0.718 175.919 176.600 0.062 0.000 1.022 65 K CA -0.134 56.220 56.287 0.112 0.000 1.128 65 K CB 0.052 32.628 32.500 0.127 0.000 0.853 65 K HN 0.384 nan 8.250 nan 0.000 0.523 66 D N 1.893 122.323 120.400 0.051 0.000 2.472 66 D HA -0.071 4.569 4.640 -0.001 0.000 0.237 66 D C 1.020 177.289 176.300 -0.051 0.000 1.141 66 D CA 0.377 54.378 54.000 0.001 0.000 0.875 66 D CB 0.995 41.821 40.800 0.042 0.000 1.192 66 D HN -0.059 nan 8.370 nan 0.000 0.450 67 K N 1.679 122.015 120.400 -0.106 0.000 2.089 67 K HA -0.282 4.038 4.320 -0.001 0.000 0.210 67 K C 1.166 177.682 176.600 -0.141 0.000 1.048 67 K CA 1.629 57.836 56.287 -0.133 0.000 0.926 67 K CB 0.119 32.536 32.500 -0.137 0.000 0.714 67 K HN 0.273 nan 8.250 nan 0.000 0.448 68 E N 0.460 120.542 120.200 -0.195 0.000 2.118 68 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 68 E C 1.886 178.473 176.600 -0.023 0.000 0.992 68 E CA 1.285 57.597 56.400 -0.147 0.000 0.804 68 E CB -0.100 29.441 29.700 -0.265 0.000 0.741 68 E HN 0.218 nan 8.360 nan 0.000 0.458 69 L N -0.577 120.662 121.223 0.026 0.000 2.068 69 L HA -0.091 4.249 4.340 -0.001 0.000 0.204 69 L C 2.196 179.079 176.870 0.022 0.000 1.076 69 L CA 0.907 55.790 54.840 0.071 0.000 0.753 69 L CB -0.551 41.578 42.059 0.116 0.000 0.910 69 L HN 0.033 nan 8.230 nan 0.000 0.439 70 V N -0.434 119.463 119.914 -0.028 0.000 2.358 70 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 70 V C 2.087 178.113 176.094 -0.113 0.000 1.047 70 V CA 1.677 63.925 62.300 -0.087 0.000 1.035 70 V CB -0.575 31.118 31.823 -0.216 0.000 0.658 70 V HN 0.384 nan 8.190 nan 0.000 0.452 71 D N 0.484 120.813 120.400 -0.118 0.000 2.144 71 D HA -0.113 4.527 4.640 -0.001 0.000 0.199 71 D C 2.208 178.481 176.300 -0.045 0.000 0.984 71 D CA 1.573 55.514 54.000 -0.099 0.000 0.834 71 D CB -0.305 40.437 40.800 -0.095 0.000 0.955 71 D HN 0.437 nan 8.370 nan 0.000 0.465 72 A N 0.421 123.230 122.820 -0.019 0.000 1.902 72 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 72 A C 2.331 179.934 177.584 0.031 0.000 1.181 72 A CA 0.853 52.897 52.037 0.012 0.000 0.623 72 A CB -0.741 18.281 19.000 0.037 0.000 0.818 72 A HN 0.220 nan 8.150 nan 0.000 0.443 73 L N -0.707 120.538 121.223 0.036 0.000 2.141 73 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 73 L C 2.313 179.211 176.870 0.047 0.000 1.094 73 L CA 0.757 55.632 54.840 0.057 0.000 0.763 73 L CB -0.356 41.739 42.059 0.061 0.000 0.908 73 L HN 0.362 nan 8.230 nan 0.000 0.437 74 L N -1.662 119.568 121.223 0.012 0.000 2.313 74 L HA -0.020 4.320 4.340 -0.001 0.000 0.214 74 L C 0.672 177.554 176.870 0.021 0.000 1.119 74 L CA 0.488 55.335 54.840 0.013 0.000 0.809 74 L CB 0.039 42.079 42.059 -0.031 0.000 0.933 74 L HN 0.074 nan 8.230 nan 0.000 0.449 75 S N -0.515 115.195 115.700 0.016 0.000 2.300 75 S HA 0.350 4.820 4.470 -0.001 0.000 0.172 75 S C 0.982 175.597 174.600 0.025 0.000 1.484 75 S CA -0.154 58.057 58.200 0.018 0.000 1.265 75 S CB 1.309 64.510 63.200 0.001 0.000 1.313 75 S HN 0.215 nan 8.310 nan 0.000 0.387 76 A N 1.133 123.980 122.820 0.045 0.000 2.070 76 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 76 A C 1.784 179.392 177.584 0.040 0.000 1.159 76 A CA 1.192 53.261 52.037 0.053 0.000 0.656 76 A CB -0.079 18.971 19.000 0.084 0.000 0.800 76 A HN 0.470 nan 8.150 nan 0.000 0.453 77 Q N 0.134 119.953 119.800 0.032 0.000 2.222 77 Q HA 0.090 4.430 4.340 -0.001 0.000 0.206 77 Q C -0.240 175.768 176.000 0.012 0.000 0.877 77 Q CA -0.109 55.707 55.803 0.022 0.000 0.958 77 Q CB -0.287 28.462 28.738 0.019 0.000 1.075 77 Q HN 0.604 nan 8.270 nan 0.000 0.483 78 N N 1.169 119.874 118.700 0.007 0.000 2.500 78 N HA 0.007 4.747 4.740 -0.001 0.000 0.236 78 N C 0.878 176.381 175.510 -0.011 0.000 1.022 78 N CA 0.157 53.205 53.050 -0.003 0.000 0.935 78 N CB 1.073 39.557 38.487 -0.006 0.000 1.147 78 N HN 0.019 nan 8.380 nan 0.000 0.512 79 S N 3.075 118.767 115.700 -0.012 0.000 2.399 79 S HA -0.164 4.306 4.470 -0.001 0.000 0.231 79 S C 1.860 176.433 174.600 -0.044 0.000 1.022 79 S CA 0.980 59.166 58.200 -0.024 0.000 0.983 79 S CB -0.237 62.954 63.200 -0.015 0.000 0.803 79 S HN 0.533 nan 8.310 nan 0.000 0.480 80 A N 1.387 124.185 122.820 -0.037 0.000 1.930 80 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 80 A C 2.313 179.863 177.584 -0.056 0.000 1.175 80 A CA 1.717 53.727 52.037 -0.046 0.000 0.627 80 A CB -0.923 18.057 19.000 -0.033 0.000 0.815 80 A HN 0.561 nan 8.150 nan 0.000 0.443 81 Q N -0.117 119.656 119.800 -0.044 0.000 2.079 81 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 81 Q C 1.730 177.698 176.000 -0.054 0.000 0.974 81 Q CA 1.604 57.380 55.803 -0.045 0.000 0.840 81 Q CB -0.295 28.424 28.738 -0.032 0.000 0.898 81 Q HN 0.523 nan 8.270 nan 0.000 0.430 82 I N 0.976 121.514 120.570 -0.054 0.000 2.286 82 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 82 I C 1.831 177.857 176.117 -0.151 0.000 1.115 82 I CA 1.625 62.885 61.300 -0.067 0.000 1.392 82 I CB -1.306 36.669 38.000 -0.043 0.000 1.065 82 I HN 0.377 nan 8.210 nan 0.000 0.418 83 D N 1.102 121.395 120.400 -0.178 0.000 2.117 83 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 83 D C 2.273 178.437 176.300 -0.227 0.000 0.987 83 D CA 1.184 55.012 54.000 -0.286 0.000 0.829 83 D CB 0.011 40.681 40.800 -0.217 0.000 0.961 83 D HN 0.293 nan 8.370 nan 0.000 0.460 84 I N 0.019 120.514 120.570 -0.125 0.000 2.163 84 I HA -0.268 3.902 4.170 -0.001 0.000 0.243 84 I C 2.256 178.353 176.117 -0.033 0.000 1.085 84 I CA 1.391 62.647 61.300 -0.073 0.000 1.347 84 I CB -0.376 37.588 38.000 -0.060 0.000 1.044 84 I HN 0.097 nan 8.210 nan 0.000 0.408 85 T N 0.377 114.913 114.554 -0.031 0.000 2.777 85 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 85 T C 1.726 176.454 174.700 0.047 0.000 1.040 85 T CA 1.203 63.334 62.100 0.051 0.000 1.141 85 T CB -0.309 68.587 68.868 0.046 0.000 0.868 85 T HN 0.266 nan 8.240 nan 0.000 0.444 86 N N 1.272 119.908 118.700 -0.108 0.000 2.069 86 N HA -0.040 4.700 4.740 -0.001 0.000 0.191 86 N C 2.033 177.487 175.510 -0.093 0.000 1.031 86 N CA 1.097 54.024 53.050 -0.206 0.000 0.852 86 N CB -0.229 37.784 38.487 -0.789 0.000 1.018 86 N HN 0.404 nan 8.380 nan 0.000 0.423 87 R N -0.692 119.736 120.500 -0.119 0.000 2.115 87 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 87 R C 1.976 178.360 176.300 0.141 0.000 1.111 87 R CA 0.851 56.991 56.100 0.067 0.000 0.976 87 R CB -0.359 29.959 30.300 0.030 0.000 0.870 87 R HN 0.325 nan 8.270 nan 0.000 0.445 88 Y N 1.471 121.774 120.300 0.005 0.000 2.163 88 Y HA -0.105 4.445 4.550 -0.001 0.000 0.288 88 Y C 1.817 177.744 175.900 0.045 0.000 1.136 88 Y CA 1.260 59.371 58.100 0.020 0.000 1.147 88 Y CB -0.274 38.187 38.460 0.001 0.000 0.987 88 Y HN -0.084 nan 8.280 nan 0.000 0.509 89 L N 0.184 121.372 121.223 -0.059 0.000 2.141 89 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 89 L C 2.515 179.354 176.870 -0.052 0.000 1.094 89 L CA 1.793 56.558 54.840 -0.124 0.000 0.763 89 L CB -0.573 41.515 42.059 0.049 0.000 0.908 89 L HN 0.308 nan 8.230 nan 0.000 0.437 90 E N 0.153 120.390 120.200 0.061 0.000 2.110 90 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 90 E C 2.158 178.771 176.600 0.021 0.000 0.988 90 E CA 1.156 57.614 56.400 0.097 0.000 0.804 90 E CB 0.105 29.949 29.700 0.240 0.000 0.745 90 E HN 0.533 nan 8.360 nan 0.000 0.458 91 Q N -0.141 119.652 119.800 -0.011 0.000 2.046 91 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 91 Q C 2.338 178.278 176.000 -0.100 0.000 0.975 91 Q CA 1.608 57.393 55.803 -0.030 0.000 0.836 91 Q CB 0.093 28.837 28.738 0.010 0.000 0.896 91 Q HN 0.188 nan 8.270 nan 0.000 0.428 92 V N 1.830 121.602 119.914 -0.238 0.000 2.287 92 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 92 V C 2.135 178.162 176.094 -0.112 0.000 1.053 92 V CA 1.918 64.077 62.300 -0.236 0.000 1.027 92 V CB -0.772 30.820 31.823 -0.385 0.000 0.646 92 V HN 0.521 nan 8.190 nan 0.000 0.447 93 N N 0.022 118.678 118.700 -0.074 0.000 2.149 93 N HA -0.253 4.486 4.740 -0.001 0.000 0.188 93 N C 1.970 177.484 175.510 0.008 0.000 1.019 93 N CA 1.833 54.879 53.050 -0.008 0.000 0.857 93 N CB 0.098 38.593 38.487 0.012 0.000 0.997 93 N HN 0.599 nan 8.380 nan 0.000 0.426 94 E N 0.595 120.792 120.200 -0.005 0.000 2.106 94 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 94 E C 1.997 178.596 176.600 -0.002 0.000 0.984 94 E CA 0.786 57.189 56.400 0.005 0.000 0.806 94 E CB -0.256 29.448 29.700 0.006 0.000 0.750 94 E HN 0.120 nan 8.360 nan 0.000 0.458 95 V N 1.745 121.646 119.914 -0.022 0.000 2.295 95 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 95 V C 2.429 178.497 176.094 -0.043 0.000 1.049 95 V CA 2.020 64.301 62.300 -0.032 0.000 1.024 95 V CB -0.727 31.067 31.823 -0.047 0.000 0.648 95 V HN 0.583 nan 8.190 nan 0.000 0.447 96 I N -2.371 118.170 120.570 -0.049 0.000 3.684 96 I HA 0.095 4.265 4.170 -0.001 0.000 0.304 96 I C 0.681 176.810 176.117 0.020 0.000 1.278 96 I CA 0.266 61.514 61.300 -0.086 0.000 1.272 96 I CB -0.209 37.717 38.000 -0.124 0.000 1.029 96 I HN 0.250 nan 8.210 nan 0.000 0.458 97 Q N 1.067 120.912 119.800 0.075 0.000 2.451 97 Q HA -0.175 4.165 4.340 -0.001 0.000 0.305 97 Q C 0.245 176.399 176.000 0.257 0.000 1.345 97 Q CA 0.949 56.831 55.803 0.133 0.000 0.854 97 Q CB -1.723 27.084 28.738 0.114 0.000 1.162 97 Q HN 0.813 nan 8.270 nan 0.000 0.440 98 A N -0.499 122.468 122.820 0.246 0.000 2.252 98 A HA 0.799 5.118 4.320 -0.001 0.000 0.305 98 A C 1.213 178.834 177.584 0.063 0.000 1.097 98 A CA 0.302 52.455 52.037 0.192 0.000 0.849 98 A CB 0.646 19.776 19.000 0.217 0.000 1.142 98 A HN 0.446 nan 8.150 nan 0.000 0.499 99 A N -0.419 122.404 122.820 0.006 0.000 1.872 99 A HA 0.218 4.538 4.320 -0.001 0.000 0.214 99 A C 0.488 178.071 177.584 -0.001 0.000 1.187 99 A CA 1.423 53.460 52.037 -0.000 0.000 0.614 99 A CB -0.159 18.834 19.000 -0.011 0.000 0.826 99 A HN 0.787 nan 8.150 nan 0.000 0.442 100 D N -2.303 118.122 120.400 0.041 0.000 2.655 100 D HA 0.454 5.094 4.640 -0.001 0.000 0.229 100 D C -1.568 174.863 176.300 0.218 0.000 1.229 100 D CA -0.146 53.887 54.000 0.055 0.000 0.807 100 D CB 1.849 42.629 40.800 -0.033 0.000 1.514 100 D HN -0.014 nan 8.370 nan 0.000 0.444 101 T N 1.335 116.029 114.554 0.235 0.000 2.937 101 T HA 0.549 4.899 4.350 -0.001 0.000 0.297 101 T C -1.141 173.763 174.700 0.341 0.000 0.991 101 T CA -0.730 61.502 62.100 0.221 0.000 0.990 101 T CB 0.706 69.623 68.868 0.081 0.000 0.991 101 T HN 0.381 nan 8.240 nan 0.000 0.440 102 Y N 1.306 121.693 120.300 0.144 0.000 2.571 102 Y HA 0.833 5.383 4.550 -0.001 0.000 0.341 102 Y C -1.712 174.323 175.900 0.225 0.000 1.076 102 Y CA -1.748 56.474 58.100 0.203 0.000 1.029 102 Y CB 1.150 39.802 38.460 0.321 0.000 1.308 102 Y HN 0.486 nan 8.280 nan 0.000 0.461 103 L N 4.066 125.491 121.223 0.337 0.000 2.296 103 L HA 0.701 5.040 4.340 -0.001 0.000 0.286 103 L C -1.289 175.765 176.870 0.307 0.000 1.023 103 L CA -0.782 54.206 54.840 0.246 0.000 0.812 103 L CB 1.059 43.237 42.059 0.199 0.000 1.223 103 L HN 0.708 nan 8.230 nan 0.000 0.421 104 I N 3.891 124.639 120.570 0.297 0.000 2.474 104 I HA 0.355 4.525 4.170 -0.001 0.000 0.294 104 I C -0.517 175.769 176.117 0.281 0.000 1.005 104 I CA -1.004 60.488 61.300 0.321 0.000 1.113 104 I CB 1.826 40.074 38.000 0.413 0.000 1.289 104 I HN 0.653 nan 8.210 nan 0.000 0.436 105 D N 4.871 125.403 120.400 0.220 0.000 2.414 105 D HA 0.037 4.677 4.640 -0.001 0.000 0.251 105 D C 0.978 177.391 176.300 0.187 0.000 1.252 105 D CA -0.496 53.619 54.000 0.191 0.000 0.999 105 D CB 0.525 41.459 40.800 0.224 0.000 1.093 105 D HN 0.632 nan 8.370 nan 0.000 0.515 106 R N -1.035 119.444 120.500 -0.035 0.000 2.339 106 R HA 0.053 4.393 4.340 -0.001 0.000 0.199 106 R C 0.614 176.799 176.300 -0.191 0.000 1.018 106 R CA 0.612 56.633 56.100 -0.131 0.000 1.036 106 R CB -0.559 29.515 30.300 -0.377 0.000 0.899 106 R HN 0.306 nan 8.270 nan 0.000 0.473 107 F N 0.148 120.195 119.950 0.161 0.000 2.695 107 F HA 0.419 4.946 4.527 -0.001 0.000 0.303 107 F C 1.574 177.285 175.800 -0.149 0.000 1.091 107 F CA 0.222 58.255 58.000 0.056 0.000 1.300 107 F CB 0.986 39.998 39.000 0.020 0.000 1.071 107 F HN 0.268 nan 8.300 nan 0.000 0.578 108 G N 0.062 108.687 108.800 -0.292 0.000 2.176 108 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.232 108 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.232 108 G C -0.063 174.615 174.900 -0.371 0.000 0.986 108 G CA -0.525 44.020 45.100 -0.925 0.000 0.643 108 G HN 0.254 nan 8.290 nan 0.000 0.522 109 N N 1.306 119.955 118.700 -0.085 0.000 2.472 109 N HA 0.389 5.129 4.740 -0.001 0.000 0.277 109 N C -0.048 175.515 175.510 0.088 0.000 1.081 109 N CA 0.205 53.243 53.050 -0.019 0.000 0.973 109 N CB 1.123 39.637 38.487 0.044 0.000 1.105 109 N HN 0.120 nan 8.380 nan 0.000 0.470 110 T N 2.096 116.725 114.554 0.125 0.000 2.779 110 T HA 0.169 4.519 4.350 -0.001 0.000 0.296 110 T C 1.797 176.630 174.700 0.221 0.000 0.938 110 T CA -0.236 62.038 62.100 0.290 0.000 1.119 110 T CB 0.091 69.220 68.868 0.435 0.000 0.891 110 T HN 0.497 nan 8.240 nan 0.000 0.526 111 I N 0.407 121.110 120.570 0.222 0.000 3.939 111 I HA 0.680 4.850 4.170 -0.001 0.000 0.313 111 I C 0.644 176.856 176.117 0.159 0.000 1.274 111 I CA -0.427 60.972 61.300 0.165 0.000 1.301 111 I CB 0.369 38.453 38.000 0.139 0.000 1.105 111 I HN 0.511 nan 8.210 nan 0.000 0.427 112 A N 0.303 123.244 122.820 0.202 0.000 2.594 112 A HA 0.812 5.132 4.320 -0.001 0.000 0.295 112 A C -0.735 176.998 177.584 0.248 0.000 1.071 112 A CA -0.303 51.837 52.037 0.171 0.000 0.685 112 A CB 1.774 20.843 19.000 0.116 0.000 1.285 112 A HN 0.155 nan 8.150 nan 0.000 0.405 113 S N -0.613 115.231 115.700 0.240 0.000 2.543 113 S HA 0.475 4.945 4.470 -0.001 0.000 0.274 113 S C 0.919 175.681 174.600 0.271 0.000 1.149 113 S CA 0.372 58.733 58.200 0.269 0.000 0.866 113 S CB 1.176 64.517 63.200 0.235 0.000 1.111 113 S HN 2.021 nan 8.310 nan 0.000 0.457 114 S N 2.546 118.358 115.700 0.186 0.000 2.442 114 S HA -0.140 4.330 4.470 -0.001 0.000 0.236 114 S C 0.896 175.552 174.600 0.093 0.000 1.007 114 S CA 1.608 59.907 58.200 0.166 0.000 0.965 114 S CB -0.824 62.417 63.200 0.068 0.000 0.773 114 S HN 0.852 nan 8.310 nan 0.000 0.504 115 N N 1.347 120.019 118.700 -0.046 0.000 2.295 115 N HA 0.067 4.806 4.740 -0.001 0.000 0.221 115 N C 1.102 176.527 175.510 -0.141 0.000 1.129 115 N CA -0.112 52.821 53.050 -0.194 0.000 0.836 115 N CB -0.841 37.404 38.487 -0.404 0.000 1.040 115 N HN 0.786 nan 8.380 nan 0.000 0.494 116 W N -0.059 121.212 121.300 -0.048 0.000 2.364 116 W HA -0.030 4.630 4.660 -0.001 0.000 0.281 116 W C 0.075 176.596 176.519 0.004 0.000 1.219 116 W CA 0.522 57.867 57.345 -0.001 0.000 1.220 116 W CB -0.706 28.770 29.460 0.026 0.000 1.127 116 W HN 0.154 nan 8.180 nan 0.000 0.556 117 N N 0.506 118.552 118.700 -1.091 0.000 2.204 117 N HA 0.185 4.925 4.740 -0.001 0.000 0.219 117 N C -0.080 175.141 175.510 -0.482 0.000 1.151 117 N CA 0.014 52.482 53.050 -0.970 0.000 0.867 117 N CB -0.131 37.342 38.487 -1.689 0.000 1.043 117 N HN 0.009 nan 8.380 nan 0.000 0.516 118 L N -0.484 120.537 121.223 -0.337 0.000 2.387 118 L HA 0.351 4.691 4.340 -0.001 0.000 0.266 118 L C 0.993 177.800 176.870 -0.104 0.000 1.059 118 L CA -0.868 53.854 54.840 -0.198 0.000 0.801 118 L CB 0.741 42.692 42.059 -0.180 0.000 1.223 118 L HN -0.090 nan 8.230 nan 0.000 0.456 119 D N 0.332 120.696 120.400 -0.060 0.000 2.149 119 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 119 D C 1.786 178.103 176.300 0.029 0.000 0.990 119 D CA 1.337 55.330 54.000 -0.011 0.000 0.839 119 D CB 0.061 40.861 40.800 0.001 0.000 0.948 119 D HN 0.455 nan 8.370 nan 0.000 0.460 120 R N 0.516 121.032 120.500 0.027 0.000 2.325 120 R HA 0.153 4.493 4.340 -0.001 0.000 0.214 120 R C 0.554 176.940 176.300 0.143 0.000 0.961 120 R CA -0.100 56.069 56.100 0.114 0.000 1.086 120 R CB -0.159 30.220 30.300 0.132 0.000 1.037 120 R HN -0.180 nan 8.270 nan 0.000 0.493 121 S N 0.828 116.563 115.700 0.058 0.000 2.810 121 S HA -0.128 4.341 4.470 -0.001 0.000 0.329 121 S C 0.410 175.203 174.600 0.323 0.000 1.231 121 S CA -0.231 58.018 58.200 0.082 0.000 1.042 121 S CB 0.041 63.299 63.200 0.097 0.000 0.756 121 S HN 0.409 nan 8.310 nan 0.000 0.504 122 F N 3.699 123.704 119.950 0.091 0.000 2.765 122 F HA 0.329 4.856 4.527 -0.000 0.000 0.302 122 F C 0.954 176.847 175.800 0.156 0.000 1.111 122 F CA -0.961 57.123 58.000 0.140 0.000 1.359 122 F CB -0.474 38.555 39.000 0.049 0.000 1.097 122 F HN 0.428 nan 8.300 nan 0.000 0.577 123 I N 0.880 121.637 120.570 0.312 0.000 2.741 123 I HA 0.084 4.254 4.170 -0.001 0.000 0.288 123 I C 1.572 177.784 176.117 0.160 0.000 1.192 123 I CA 1.107 62.548 61.300 0.234 0.000 1.426 123 I CB -0.458 37.669 38.000 0.211 0.000 1.367 123 I HN 0.474 nan 8.210 nan 0.000 0.563 124 G N 6.167 115.037 108.800 0.117 0.000 2.217 124 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.246 124 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.246 124 G C 0.460 175.342 174.900 -0.029 0.000 0.990 124 G CA -0.428 44.700 45.100 0.047 0.000 0.627 124 G HN 0.495 nan 8.290 nan 0.000 0.522 125 R N 0.795 121.253 120.500 -0.070 0.000 2.410 125 R HA 0.431 4.771 4.340 -0.001 0.000 0.288 125 R C -0.197 175.753 176.300 -0.584 0.000 1.051 125 R CA -0.823 55.088 56.100 -0.316 0.000 1.021 125 R CB 0.626 30.687 30.300 -0.398 0.000 1.032 125 R HN 0.343 nan 8.270 nan 0.000 0.481 126 N N 1.880 120.233 118.700 -0.578 0.000 2.421 126 N HA 0.195 4.935 4.740 -0.001 0.000 0.285 126 N C -0.848 174.263 175.510 -0.665 0.000 1.027 126 N CA -0.156 52.597 53.050 -0.494 0.000 0.918 126 N CB 0.712 39.076 38.487 -0.206 0.000 1.152 126 N HN 0.291 nan 8.380 nan 0.000 0.485 127 F N 1.775 121.566 119.950 -0.266 0.000 2.805 127 F HA 0.378 4.905 4.527 -0.001 0.000 0.317 127 F C 1.583 176.894 175.800 -0.815 0.000 1.146 127 F CA -0.537 57.071 58.000 -0.654 0.000 1.265 127 F CB -0.014 38.690 39.000 -0.493 0.000 0.992 127 F HN 0.619 nan 8.300 nan 0.000 0.511 128 A N 0.939 123.483 122.820 -0.460 0.000 2.070 128 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 128 A C 1.885 179.424 177.584 -0.075 0.000 1.159 128 A CA 1.307 53.168 52.037 -0.294 0.000 0.656 128 A CB -0.934 17.994 19.000 -0.120 0.000 0.800 128 A HN 0.708 nan 8.150 nan 0.000 0.453 129 W N -0.490 120.741 121.300 -0.116 0.000 2.800 129 W HA 0.189 4.849 4.660 -0.000 0.000 0.249 129 W C 0.051 176.435 176.519 -0.225 0.000 1.294 129 W CA -0.272 56.984 57.345 -0.147 0.000 1.402 129 W CB -0.324 29.059 29.460 -0.129 0.000 1.126 129 W HN -0.001 nan 8.180 nan 0.000 0.652 130 R N 1.689 121.628 120.500 -0.935 0.000 2.357 130 R HA 0.172 4.512 4.340 -0.001 0.000 0.296 130 R C -1.516 174.265 176.300 -0.865 0.000 1.052 130 R CA -1.976 53.443 56.100 -1.135 0.000 0.988 130 R CB 0.581 29.809 30.300 -1.786 0.000 1.025 130 R HN -0.190 nan 8.270 nan 0.000 0.469 131 P HA -0.150 nan 4.420 nan 0.000 0.216 131 P C 0.889 177.881 177.300 -0.514 0.000 1.150 131 P CA 1.355 64.059 63.100 -0.660 0.000 0.837 131 P CB -0.085 31.063 31.700 -0.921 0.000 0.786 132 Y N -2.643 117.310 120.300 -0.579 0.000 2.333 132 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 132 Y C 2.032 177.820 175.900 -0.187 0.000 1.144 132 Y CA 0.544 58.453 58.100 -0.318 0.000 1.228 132 Y CB -1.732 36.566 38.460 -0.269 0.000 0.985 132 Y HN -0.077 nan 8.280 nan 0.000 0.542 133 F N 0.042 119.735 119.950 -0.428 0.000 2.179 133 F HA -0.049 4.478 4.527 -0.001 0.000 0.292 133 F C 2.412 178.144 175.800 -0.114 0.000 1.089 133 F CA 0.731 58.627 58.000 -0.173 0.000 1.295 133 F CB -0.955 37.897 39.000 -0.247 0.000 1.041 133 F HN 0.052 nan 8.300 nan 0.000 0.487 134 Y N 1.193 121.350 120.300 -0.237 0.000 2.114 134 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 134 Y C 1.895 177.624 175.900 -0.285 0.000 1.165 134 Y CA 2.218 60.187 58.100 -0.218 0.000 1.148 134 Y CB -0.676 37.689 38.460 -0.159 0.000 0.972 134 Y HN 0.140 nan 8.280 nan 0.000 0.504 135 L N -1.445 119.622 121.223 -0.260 0.000 2.131 135 L HA -0.142 4.198 4.340 -0.001 0.000 0.206 135 L C 2.405 179.074 176.870 -0.335 0.000 1.087 135 L CA 1.335 55.982 54.840 -0.322 0.000 0.767 135 L CB -0.612 41.346 42.059 -0.168 0.000 0.917 135 L HN 0.040 nan 8.230 nan 0.000 0.441 136 S N -0.208 115.299 115.700 -0.322 0.000 2.461 136 S HA -0.024 4.446 4.470 -0.001 0.000 0.228 136 S C 1.785 176.131 174.600 -0.422 0.000 1.005 136 S CA 0.405 58.410 58.200 -0.325 0.000 0.942 136 S CB -0.044 63.029 63.200 -0.213 0.000 0.776 136 S HN 0.218 nan 8.310 nan 0.000 0.514 137 I N 1.806 122.009 120.570 -0.612 0.000 3.001 137 I HA 0.074 4.244 4.170 -0.001 0.000 0.268 137 I C 1.777 177.658 176.117 -0.393 0.000 1.267 137 I CA 0.201 61.149 61.300 -0.588 0.000 1.472 137 I CB -0.256 37.211 38.000 -0.889 0.000 1.089 137 I HN 0.198 nan 8.210 nan 0.000 0.468 138 A N -0.220 122.364 122.820 -0.394 0.000 2.251 138 A HA 0.505 4.825 4.320 -0.001 0.000 0.209 138 A C 1.758 179.186 177.584 -0.259 0.000 1.187 138 A CA 0.457 52.305 52.037 -0.315 0.000 0.823 138 A CB -0.821 17.963 19.000 -0.360 0.000 0.846 138 A HN 0.693 nan 8.150 nan 0.000 0.486 139 G N -1.644 106.988 108.800 -0.279 0.000 2.144 139 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.218 139 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.218 139 G C -0.156 174.557 174.900 -0.311 0.000 0.988 139 G CA 0.067 45.008 45.100 -0.266 0.000 0.659 139 G HN 0.435 nan 8.290 nan 0.000 0.522 140 Q N 0.521 120.133 119.800 -0.313 0.000 2.309 140 Q HA 0.440 4.780 4.340 -0.001 0.000 0.264 140 Q C 0.496 176.308 176.000 -0.313 0.000 1.008 140 Q CA -0.638 54.994 55.803 -0.285 0.000 0.853 140 Q CB 1.767 30.391 28.738 -0.189 0.000 1.314 140 Q HN 0.721 nan 8.270 nan 0.000 0.448 141 K N -0.242 119.993 120.400 -0.276 0.000 2.319 141 K HA 0.404 4.724 4.320 -0.001 0.000 0.265 141 K C -0.149 176.455 176.600 0.007 0.000 1.000 141 K CA -0.218 56.019 56.287 -0.083 0.000 0.943 141 K CB 0.439 33.042 32.500 0.171 0.000 0.950 141 K HN 0.612 nan 8.250 nan 0.000 0.485 142 S N 0.724 116.475 115.700 0.086 0.000 2.607 142 S HA 0.359 4.829 4.470 -0.001 0.000 0.273 142 S C -1.349 173.343 174.600 0.153 0.000 1.148 142 S CA -1.049 57.202 58.200 0.084 0.000 0.833 142 S CB 1.771 64.976 63.200 0.008 0.000 1.130 142 S HN 0.845 nan 8.310 nan 0.000 0.470 143 Q N 0.454 120.319 119.800 0.109 0.000 2.456 143 Q HA 0.781 5.120 4.340 -0.001 0.000 0.284 143 Q C -2.064 173.917 176.000 -0.033 0.000 1.061 143 Q CA -0.945 54.851 55.803 -0.011 0.000 0.799 143 Q CB 1.913 30.681 28.738 0.050 0.000 1.445 143 Q HN 0.792 nan 8.270 nan 0.000 0.411 144 Y N 0.730 120.730 120.300 -0.500 0.000 2.677 144 Y HA 0.613 5.162 4.550 -0.001 0.000 0.334 144 Y C -2.221 173.326 175.900 -0.589 0.000 1.196 144 Y CA -1.483 56.328 58.100 -0.482 0.000 1.059 144 Y CB 1.809 40.104 38.460 -0.276 0.000 1.315 144 Y HN 0.770 nan 8.280 nan 0.000 0.455 145 F N 1.462 120.840 119.950 -0.953 0.000 2.576 145 F HA 1.059 5.586 4.527 -0.001 0.000 0.313 145 F C -0.809 174.489 175.800 -0.835 0.000 1.078 145 F CA -0.751 56.833 58.000 -0.693 0.000 0.921 145 F CB 1.667 40.234 39.000 -0.720 0.000 1.232 145 F HN 0.739 nan 8.300 nan 0.000 0.459 146 A N 1.916 124.744 122.820 0.014 0.000 2.540 146 A HA 0.630 4.950 4.320 -0.001 0.000 0.291 146 A C -2.462 175.492 177.584 0.617 0.000 1.083 146 A CA -0.847 51.250 52.037 0.101 0.000 0.650 146 A CB 1.195 20.185 19.000 -0.016 0.000 1.292 146 A HN 1.197 nan 8.150 nan 0.000 0.435 147 L N 1.650 123.200 121.223 0.545 0.000 2.260 147 L HA 0.632 4.972 4.340 -0.001 0.000 0.289 147 L C 0.841 177.928 176.870 0.362 0.000 1.057 147 L CA 0.497 55.642 54.840 0.509 0.000 0.811 147 L CB 0.695 42.971 42.059 0.361 0.000 1.184 147 L HN 1.096 nan 8.230 nan 0.000 0.429 148 G N 2.898 111.917 108.800 0.365 0.000 2.340 148 G HA2 0.214 4.173 3.960 -0.001 0.000 0.245 148 G HA3 0.214 4.173 3.960 -0.001 0.000 0.245 148 G C 0.856 175.883 174.900 0.212 0.000 1.294 148 G CA 0.245 45.522 45.100 0.295 0.000 0.896 148 G HN 0.970 nan 8.290 nan 0.000 0.522 149 S N 1.394 117.218 115.700 0.206 0.000 2.436 149 S HA -0.087 4.382 4.470 -0.001 0.000 0.228 149 S C 1.891 176.592 174.600 0.169 0.000 1.014 149 S CA 1.527 59.865 58.200 0.230 0.000 0.950 149 S CB 0.032 63.490 63.200 0.431 0.000 0.784 149 S HN 0.448 nan 8.310 nan 0.000 0.504 150 T N 1.941 116.568 114.554 0.121 0.000 3.021 150 T HA 0.109 4.459 4.350 -0.001 0.000 0.245 150 T C 2.259 177.081 174.700 0.203 0.000 1.028 150 T CA 0.995 63.187 62.100 0.154 0.000 1.139 150 T CB -0.221 68.736 68.868 0.148 0.000 0.884 150 T HN 0.687 nan 8.240 nan 0.000 0.457 151 S N 0.840 116.684 115.700 0.240 0.000 2.414 151 S HA 0.266 4.735 4.470 -0.001 0.000 0.227 151 S C 2.039 176.744 174.600 0.175 0.000 1.022 151 S CA 0.895 59.245 58.200 0.251 0.000 0.958 151 S CB -0.587 62.802 63.200 0.315 0.000 0.797 151 S HN 0.723 nan 8.310 nan 0.000 0.493 152 G N 0.633 109.534 108.800 0.167 0.000 2.143 152 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.248 152 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.248 152 G C -0.212 174.790 174.900 0.170 0.000 0.991 152 G CA 0.245 45.432 45.100 0.145 0.000 0.689 152 G HN 0.557 nan 8.290 nan 0.000 0.522 153 Q N -0.138 119.781 119.800 0.198 0.000 2.337 153 Q HA 0.479 4.819 4.340 -0.001 0.000 0.266 153 Q C 0.706 176.862 176.000 0.259 0.000 1.023 153 Q CA -0.676 55.247 55.803 0.200 0.000 0.829 153 Q CB 1.420 30.253 28.738 0.157 0.000 1.306 153 Q HN 0.529 nan 8.270 nan 0.000 0.449 154 R N 0.059 120.727 120.500 0.281 0.000 2.694 154 R HA 0.590 4.930 4.340 -0.001 0.000 0.268 154 R C 0.396 176.864 176.300 0.279 0.000 1.061 154 R CA 0.172 56.501 56.100 0.382 0.000 1.133 154 R CB 0.479 30.920 30.300 0.234 0.000 1.020 154 R HN 0.741 nan 8.270 nan 0.000 0.475 155 G N 0.336 109.358 108.800 0.370 0.000 2.677 155 G HA2 0.323 4.282 3.960 -0.001 0.000 0.291 155 G HA3 0.323 4.282 3.960 -0.001 0.000 0.291 155 G C -2.272 172.726 174.900 0.163 0.000 1.435 155 G CA -0.513 44.627 45.100 0.066 0.000 0.826 155 G HN 0.439 nan 8.290 nan 0.000 0.491 156 Y N 0.424 120.672 120.300 -0.087 0.000 2.341 156 Y HA 0.696 5.245 4.550 -0.000 0.000 0.337 156 Y C -1.050 174.705 175.900 -0.241 0.000 1.014 156 Y CA -0.798 57.295 58.100 -0.012 0.000 1.111 156 Y CB 1.472 39.911 38.460 -0.034 0.000 1.194 156 Y HN 0.459 nan 8.280 nan 0.000 0.462 157 Y N 4.971 124.957 120.300 -0.522 0.000 2.364 157 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 157 Y C -1.256 174.359 175.900 -0.473 0.000 0.975 157 Y CA -0.907 56.951 58.100 -0.403 0.000 1.089 157 Y CB 1.195 39.339 38.460 -0.527 0.000 1.192 157 Y HN 0.482 nan 8.280 nan 0.000 0.454 158 Y N 1.619 121.956 120.300 0.063 0.000 2.364 158 Y HA 0.748 5.298 4.550 -0.000 0.000 0.340 158 Y C -0.060 175.853 175.900 0.021 0.000 0.975 158 Y CA -0.974 57.187 58.100 0.101 0.000 1.089 158 Y CB 1.933 40.491 38.460 0.163 0.000 1.192 158 Y HN 0.667 nan 8.280 nan 0.000 0.454 159 A N 2.908 125.856 122.820 0.214 0.000 2.454 159 A HA 0.823 5.143 4.320 -0.001 0.000 0.302 159 A C -2.354 175.358 177.584 0.214 0.000 1.079 159 A CA -0.751 51.369 52.037 0.138 0.000 0.731 159 A CB 1.598 20.657 19.000 0.100 0.000 1.299 159 A HN 0.695 nan 8.150 nan 0.000 0.413 160 Y N 1.244 121.559 120.300 0.025 0.000 2.519 160 Y HA 0.552 5.102 4.550 -0.000 0.000 0.336 160 Y C -2.686 173.208 175.900 -0.010 0.000 1.089 160 Y CA -1.719 56.386 58.100 0.008 0.000 1.025 160 Y CB 2.937 41.422 38.460 0.043 0.000 1.318 160 Y HN 0.537 nan 8.280 nan 0.000 0.452 161 P HA 0.134 nan 4.420 nan 0.000 0.275 161 P C -1.006 176.345 177.300 0.084 0.000 1.227 161 P CA 0.032 63.053 63.100 -0.132 0.000 0.781 161 P CB 1.706 33.244 31.700 -0.269 0.000 0.906 162 V N 5.486 125.453 119.914 0.088 0.000 2.385 162 V HA 0.271 4.391 4.120 -0.001 0.000 0.269 162 V C 0.682 176.841 176.094 0.108 0.000 1.043 162 V CA -0.226 62.157 62.300 0.138 0.000 0.906 162 V CB 0.357 32.254 31.823 0.124 0.000 0.995 162 V HN 0.399 nan 8.190 nan 0.000 0.467 163 I N 5.812 126.466 120.570 0.140 0.000 2.406 163 I HA 0.499 4.668 4.170 -0.001 0.000 0.290 163 I C -1.159 175.068 176.117 0.183 0.000 0.999 163 I CA -0.710 60.658 61.300 0.113 0.000 1.124 163 I CB 1.737 39.782 38.000 0.075 0.000 1.289 163 I HN 0.587 nan 8.210 nan 0.000 0.441 164 Y N 5.238 125.552 120.300 0.024 0.000 2.470 164 Y HA 0.565 5.115 4.550 -0.001 0.000 0.341 164 Y C 0.354 176.261 175.900 0.012 0.000 1.021 164 Y CA -0.725 57.389 58.100 0.022 0.000 1.025 164 Y CB 2.027 40.501 38.460 0.023 0.000 1.266 164 Y HN 0.721 nan 8.280 nan 0.000 0.448 165 A N 4.147 126.524 122.820 -0.737 0.000 2.745 165 A HA 0.096 4.416 4.320 -0.001 0.000 0.296 165 A C 1.287 178.757 177.584 -0.190 0.000 1.500 165 A CA 1.620 53.375 52.037 -0.469 0.000 0.766 165 A CB -2.194 16.563 19.000 -0.405 0.000 1.030 165 A HN 2.549 nan 8.150 nan 0.000 0.489 166 A N -2.384 120.351 122.820 -0.143 0.000 2.861 166 A HA -0.176 4.144 4.320 -0.001 0.000 0.261 166 A C 0.156 177.711 177.584 -0.049 0.000 1.351 166 A CA 2.013 54.005 52.037 -0.075 0.000 0.904 166 A CB -1.735 17.224 19.000 -0.070 0.000 1.076 166 A HN 1.436 nan 8.150 nan 0.000 0.729 167 E N -0.909 119.272 120.200 -0.031 0.000 2.212 167 E HA 0.603 4.953 4.350 -0.001 0.000 0.268 167 E C -0.464 176.135 176.600 -0.000 0.000 0.902 167 E CA -0.848 55.544 56.400 -0.014 0.000 0.779 167 E CB 1.566 31.270 29.700 0.006 0.000 1.172 167 E HN 0.476 nan 8.360 nan 0.000 0.409 168 I N 3.337 123.889 120.570 -0.030 0.000 2.352 168 I HA 0.035 4.205 4.170 -0.001 0.000 0.290 168 I C 1.170 177.270 176.117 -0.028 0.000 1.036 168 I CA 0.092 61.368 61.300 -0.040 0.000 1.336 168 I CB 0.508 38.451 38.000 -0.096 0.000 1.407 168 I HN 0.403 nan 8.210 nan 0.000 0.497 169 L N 6.073 127.303 121.223 0.010 0.000 2.638 169 L HA 0.451 4.790 4.340 -0.001 0.000 0.232 169 L C 0.948 177.831 176.870 0.021 0.000 1.099 169 L CA -0.034 54.817 54.840 0.018 0.000 0.883 169 L CB 0.062 42.161 42.059 0.065 0.000 1.136 169 L HN 0.833 nan 8.230 nan 0.000 0.492 170 G N -0.628 108.190 108.800 0.030 0.000 2.336 170 G HA2 0.391 4.351 3.960 -0.001 0.000 0.286 170 G HA3 0.391 4.351 3.960 -0.001 0.000 0.286 170 G C -1.969 172.977 174.900 0.077 0.000 1.269 170 G CA -0.442 44.715 45.100 0.094 0.000 0.873 170 G HN -0.316 nan 8.290 nan 0.000 0.494 171 V N 0.281 120.291 119.914 0.161 0.000 2.808 171 V HA 0.651 4.771 4.120 -0.001 0.000 0.308 171 V C -1.019 175.164 176.094 0.149 0.000 1.099 171 V CA -0.602 61.769 62.300 0.118 0.000 0.920 171 V CB 1.765 33.657 31.823 0.114 0.000 1.014 171 V HN 0.943 nan 8.190 nan 0.000 0.425 172 I N 5.064 125.705 120.570 0.117 0.000 2.412 172 I HA 0.769 4.939 4.170 -0.001 0.000 0.296 172 I C -0.707 175.404 176.117 -0.011 0.000 0.987 172 I CA -0.106 61.235 61.300 0.069 0.000 1.180 172 I CB 1.749 39.811 38.000 0.103 0.000 1.340 172 I HN 0.371 nan 8.210 nan 0.000 0.455 173 V N 7.119 126.911 119.914 -0.203 0.000 2.656 173 V HA 0.566 4.686 4.120 -0.001 0.000 0.307 173 V C -0.687 175.254 176.094 -0.255 0.000 1.051 173 V CA -0.775 61.314 62.300 -0.351 0.000 0.893 173 V CB 1.874 33.152 31.823 -0.907 0.000 0.999 173 V HN 0.496 nan 8.190 nan 0.000 0.426 174 V N 4.267 124.148 119.914 -0.055 0.000 2.495 174 V HA 0.535 4.655 4.120 -0.001 0.000 0.298 174 V C -0.008 176.119 176.094 0.054 0.000 1.031 174 V CA -0.584 61.753 62.300 0.062 0.000 0.871 174 V CB 1.789 33.701 31.823 0.148 0.000 0.988 174 V HN 0.931 nan 8.190 nan 0.000 0.432 178 L N 1.491 122.725 121.223 0.018 0.000 2.592 178 L HA 0.165 4.505 4.340 -0.001 0.000 0.227 178 L C 1.804 178.706 176.870 0.053 0.000 1.127 178 L CA 0.030 54.891 54.840 0.035 0.000 0.884 178 L CB -0.208 41.866 42.059 0.024 0.000 1.065 178 L HN 0.299 nan 8.230 nan 0.000 0.457 179 S N 1.137 116.867 115.700 0.051 0.000 2.370 179 S HA -0.230 4.240 4.470 -0.001 0.000 0.226 179 S C 2.297 176.964 174.600 0.113 0.000 1.033 179 S CA 1.546 59.791 58.200 0.076 0.000 1.011 179 S CB -0.192 63.045 63.200 0.061 0.000 0.852 179 S HN 0.546 nan 8.310 nan 0.000 0.457 180 A N 1.070 123.953 122.820 0.105 0.000 1.972 180 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 180 A C 2.048 179.788 177.584 0.260 0.000 1.169 180 A CA 1.004 53.135 52.037 0.157 0.000 0.635 180 A CB -0.605 18.473 19.000 0.129 0.000 0.810 180 A HN 0.487 nan 8.150 nan 0.000 0.446 181 I N -0.685 119.986 120.570 0.168 0.000 2.162 181 I HA -0.222 3.948 4.170 -0.001 0.000 0.238 181 I C 2.486 178.817 176.117 0.357 0.000 1.076 181 I CA 1.514 62.926 61.300 0.187 0.000 1.353 181 I CB -0.506 37.497 38.000 0.004 0.000 1.063 181 I HN 0.401 nan 8.210 nan 0.000 0.408 182 E N 0.338 120.724 120.200 0.310 0.000 2.160 182 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 182 E C 2.069 178.878 176.600 0.349 0.000 0.991 182 E CA 1.058 57.702 56.400 0.407 0.000 0.810 182 E CB -0.062 29.814 29.700 0.293 0.000 0.742 182 E HN 0.381 nan 8.360 nan 0.000 0.466 183 Q N -0.469 119.479 119.800 0.247 0.000 2.369 183 Q HA -0.025 4.314 4.340 -0.001 0.000 0.206 183 Q C 1.887 177.960 176.000 0.121 0.000 0.963 183 Q CA 0.982 56.886 55.803 0.168 0.000 0.894 183 Q CB -0.196 28.615 28.738 0.122 0.000 0.965 183 Q HN 0.335 nan 8.270 nan 0.000 0.475 184 G N -1.192 107.701 108.800 0.155 0.000 2.744 184 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.211 184 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.211 184 G C -0.287 174.607 174.900 -0.011 0.000 1.143 184 G CA -0.445 44.569 45.100 -0.143 0.000 0.788 184 G HN 0.298 nan 8.290 nan 0.000 0.534 185 W N 1.540 122.769 121.300 -0.120 0.000 2.416 185 W HA 0.378 5.037 4.660 -0.000 0.000 0.318 185 W C -0.148 176.255 176.519 -0.193 0.000 1.150 185 W CA -0.582 56.538 57.345 -0.374 0.000 1.392 185 W CB 0.974 30.208 29.460 -0.377 0.000 1.311 185 W HN 0.090 nan 8.180 nan 0.000 0.436 186 Q N 3.702 123.130 119.800 -0.619 0.000 2.217 186 Q HA 0.001 4.341 4.340 -0.001 0.000 0.217 186 Q C 0.528 176.264 176.000 -0.441 0.000 0.844 186 Q CA 0.017 55.591 55.803 -0.381 0.000 0.957 186 Q CB 0.249 28.825 28.738 -0.270 0.000 1.127 186 Q HN 0.540 nan 8.270 nan 0.000 0.503 187 N N 1.672 119.899 118.700 -0.788 0.000 2.483 187 N HA -0.049 4.691 4.740 -0.001 0.000 0.264 187 N C 0.430 175.798 175.510 -0.238 0.000 1.197 187 N CA 0.483 53.230 53.050 -0.505 0.000 0.927 187 N CB 0.723 38.844 38.487 -0.609 0.000 1.065 187 N HN -0.163 nan 8.380 nan 0.000 0.461 188 K N 1.344 121.637 120.400 -0.179 0.000 2.358 188 K HA 0.052 4.372 4.320 -0.001 0.000 0.197 188 K C 0.953 177.464 176.600 -0.149 0.000 1.025 188 K CA 0.195 56.398 56.287 -0.140 0.000 1.104 188 K CB 0.349 32.794 32.500 -0.093 0.000 0.855 188 K HN 0.644 nan 8.250 nan 0.000 0.531 189 S N -0.793 114.823 115.700 -0.140 0.000 2.559 189 S HA 0.117 4.587 4.470 -0.001 0.000 0.226 189 S C 0.540 175.095 174.600 -0.074 0.000 1.000 189 S CA -0.484 57.663 58.200 -0.087 0.000 0.948 189 S CB 0.130 63.299 63.200 -0.051 0.000 0.870 189 S HN 0.092 nan 8.310 nan 0.000 0.497 190 S N -0.304 115.305 115.700 -0.151 0.000 2.596 190 S HA 0.785 5.254 4.470 -0.001 0.000 0.270 190 S C -1.644 172.841 174.600 -0.191 0.000 1.155 190 S CA -0.862 57.323 58.200 -0.024 0.000 0.827 190 S CB 0.784 64.097 63.200 0.189 0.000 1.130 190 S HN 0.251 nan 8.310 nan 0.000 0.467 191 Y N 0.446 120.835 120.300 0.148 0.000 2.570 191 Y HA 0.780 5.330 4.550 -0.000 0.000 0.345 191 Y C -0.350 175.221 175.900 -0.549 0.000 1.014 191 Y CA -1.168 56.841 58.100 -0.152 0.000 1.063 191 Y CB 1.594 39.985 38.460 -0.114 0.000 1.272 191 Y HN 0.878 nan 8.280 nan 0.000 0.477 192 F N 0.652 120.009 119.950 -0.989 0.000 2.577 192 F HA 0.909 5.436 4.527 -0.000 0.000 0.318 192 F C -1.492 174.050 175.800 -0.429 0.000 1.065 192 F CA -1.393 56.022 58.000 -0.976 0.000 0.929 192 F CB 1.245 39.196 39.000 -1.749 0.000 1.237 192 F HN 0.322 nan 8.300 nan 0.000 0.468 193 V N -0.008 119.681 119.914 -0.374 0.000 3.078 193 V HA 0.980 5.100 4.120 -0.001 0.000 0.311 193 V C -0.939 175.221 176.094 0.109 0.000 1.138 193 V CA -0.915 61.197 62.300 -0.314 0.000 1.007 193 V CB 1.045 32.840 31.823 -0.047 0.000 1.045 193 V HN 1.481 nan 8.190 nan 0.000 0.432 194 A N 2.085 124.990 122.820 0.142 0.000 2.291 194 A HA 0.876 5.196 4.320 -0.001 0.000 0.311 194 A C 0.122 177.787 177.584 0.134 0.000 1.224 194 A CA -0.072 52.090 52.037 0.208 0.000 0.821 194 A CB 0.865 20.023 19.000 0.262 0.000 1.172 194 A HN 1.524 nan 8.150 nan 0.000 0.494 195 T N 0.021 114.653 114.554 0.130 0.000 2.888 195 T HA 0.647 4.997 4.350 -0.001 0.000 0.284 195 T C -0.227 174.562 174.700 0.148 0.000 1.017 195 T CA -0.596 61.588 62.100 0.139 0.000 1.022 195 T CB 1.461 70.413 68.868 0.140 0.000 1.013 195 T HN 0.672 nan 8.240 nan 0.000 0.465 196 D N 0.608 121.139 120.400 0.220 0.000 2.511 196 D HA 0.209 4.849 4.640 -0.001 0.000 0.276 196 D C 0.525 176.945 176.300 0.200 0.000 1.220 196 D CA -0.708 53.469 54.000 0.296 0.000 1.077 196 D CB 0.050 41.155 40.800 0.509 0.000 1.126 196 D HN 0.367 nan 8.370 nan 0.000 0.583 197 D N -1.533 118.958 120.400 0.152 0.000 2.263 197 D HA -0.135 4.505 4.640 -0.001 0.000 0.208 197 D C 1.055 177.301 176.300 -0.090 0.000 0.971 197 D CA 1.040 55.041 54.000 0.002 0.000 0.867 197 D CB -0.135 40.615 40.800 -0.084 0.000 0.929 197 D HN 0.442 nan 8.370 nan 0.000 0.492 198 H N 0.465 119.613 119.070 0.130 0.000 2.517 198 H HA 0.099 4.655 4.556 -0.001 0.000 0.282 198 H C 0.477 175.850 175.328 0.075 0.000 1.023 198 H CA 0.223 56.330 56.048 0.097 0.000 1.169 198 H CB 0.551 30.383 29.762 0.117 0.000 1.454 198 H HN 0.044 nan 8.280 nan 0.000 0.556 199 Q N -0.893 119.004 119.800 0.162 0.000 2.503 199 Q HA -0.137 4.203 4.340 -0.001 0.000 0.267 199 Q C -0.000 176.066 176.000 0.111 0.000 1.030 199 Q CA 0.297 56.161 55.803 0.101 0.000 1.041 199 Q CB -2.556 26.189 28.738 0.011 0.000 1.406 199 Q HN 0.172 nan 8.270 nan 0.000 0.524 200 V N 0.948 120.970 119.914 0.180 0.000 2.614 200 V HA 0.154 4.273 4.120 -0.001 0.000 0.291 200 V C 1.073 177.235 176.094 0.114 0.000 1.049 200 V CA -0.390 61.987 62.300 0.128 0.000 1.038 200 V CB 1.685 33.586 31.823 0.129 0.000 0.980 200 V HN 0.123 nan 8.190 nan 0.000 0.481 201 V N 6.687 126.635 119.914 0.057 0.000 2.415 201 V HA 0.158 4.278 4.120 -0.001 0.000 0.267 201 V C -0.019 176.044 176.094 -0.052 0.000 1.042 201 V CA 0.195 62.513 62.300 0.029 0.000 1.000 201 V CB 0.081 31.922 31.823 0.031 0.000 1.015 201 V HN 0.664 nan 8.190 nan 0.000 0.478 205 S N 1.440 116.558 115.700 -0.969 0.000 2.562 205 S HA 0.143 4.613 4.470 -0.001 0.000 0.221 205 S C 0.471 174.885 174.600 -0.309 0.000 0.975 205 S CA 0.482 58.465 58.200 -0.361 0.000 0.918 205 S CB -0.157 62.893 63.200 -0.249 0.000 0.772 205 S HN 0.632 nan 8.310 nan 0.000 0.531 206 Q N 1.670 121.157 119.800 -0.521 0.000 2.456 206 Q HA 0.489 4.829 4.340 -0.001 0.000 0.252 206 Q C -2.532 173.121 176.000 -0.580 0.000 1.042 206 Q CA -2.459 52.909 55.803 -0.725 0.000 0.766 206 Q CB 1.647 29.393 28.738 -1.654 0.000 1.196 206 Q HN 0.044 nan 8.270 nan 0.000 0.504 207 P HA -0.117 nan 4.420 nan 0.000 0.221 207 P C 0.496 177.671 177.300 -0.209 0.000 1.145 207 P CA 1.473 64.426 63.100 -0.245 0.000 0.795 207 P CB 0.274 31.883 31.700 -0.152 0.000 0.775 208 A N -1.518 121.132 122.820 -0.284 0.000 2.067 208 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 208 A C 1.438 178.925 177.584 -0.162 0.000 1.158 208 A CA 0.903 52.828 52.037 -0.187 0.000 0.661 208 A CB -1.410 17.465 19.000 -0.210 0.000 0.801 208 A HN 0.227 nan 8.150 nan 0.000 0.452 209 W N -0.127 120.984 121.300 -0.315 0.000 3.139 209 W HA 0.325 4.985 4.660 -0.000 0.000 0.260 209 W C 0.242 176.629 176.519 -0.221 0.000 1.312 209 W CA -0.912 56.199 57.345 -0.391 0.000 1.606 209 W CB -1.109 28.201 29.460 -0.250 0.000 1.118 209 W HN 0.083 nan 8.180 nan 0.000 0.675 210 L N 1.456 122.657 121.223 -0.037 0.000 2.525 210 L HA -0.093 4.247 4.340 -0.001 0.000 0.278 210 L C 0.735 177.573 176.870 -0.053 0.000 1.218 210 L CA 0.299 54.975 54.840 -0.273 0.000 0.878 210 L CB -0.313 41.429 42.059 -0.527 0.000 1.127 210 L HN -0.035 nan 8.230 nan 0.000 0.492 211 F N 0.279 120.263 119.950 0.057 0.000 2.953 211 F HA -0.254 4.273 4.527 -0.001 0.000 0.292 211 F C 0.366 176.152 175.800 -0.023 0.000 0.747 211 F CA 0.410 58.373 58.000 -0.062 0.000 1.222 211 F CB -2.630 36.336 39.000 -0.056 0.000 1.457 211 F HN 0.553 nan 8.300 nan 0.000 0.383 212 H N -1.033 118.061 119.070 0.040 0.000 2.533 212 H HA 0.699 5.254 4.556 -0.000 0.000 0.343 212 H C 0.276 175.593 175.328 -0.018 0.000 1.160 212 H CA -0.807 55.249 56.048 0.014 0.000 1.218 212 H CB 1.370 31.128 29.762 -0.007 0.000 1.566 212 H HN 0.091 nan 8.280 nan 0.000 0.522 213 S N 0.273 116.018 115.700 0.074 0.000 2.616 213 S HA 0.196 4.666 4.470 -0.001 0.000 0.277 213 S C 1.053 175.635 174.600 -0.030 0.000 1.234 213 S CA -0.775 57.441 58.200 0.026 0.000 1.028 213 S CB 1.278 64.485 63.200 0.012 0.000 0.988 213 S HN 0.342 nan 8.310 nan 0.000 0.522 214 V N 1.081 120.945 119.914 -0.082 0.000 2.358 214 V HA 0.104 4.223 4.120 -0.001 0.000 0.246 214 V C 1.364 177.339 176.094 -0.198 0.000 1.047 214 V CA 2.001 64.186 62.300 -0.191 0.000 1.035 214 V CB -1.182 30.357 31.823 -0.473 0.000 0.658 214 V HN 1.057 nan 8.190 nan 0.000 0.452 215 A N -1.050 121.667 122.820 -0.172 0.000 2.435 215 A HA 0.589 4.908 4.320 -0.001 0.000 0.296 215 A C -1.080 176.452 177.584 -0.086 0.000 1.147 215 A CA -0.708 51.243 52.037 -0.143 0.000 0.775 215 A CB 0.703 19.609 19.000 -0.156 0.000 1.340 215 A HN 0.237 nan 8.150 nan 0.000 0.427 216 D N 0.472 120.828 120.400 -0.074 0.000 2.443 216 D HA 0.402 5.042 4.640 -0.001 0.000 0.239 216 D C -0.374 175.909 176.300 -0.027 0.000 1.136 216 D CA 0.896 54.867 54.000 -0.049 0.000 0.879 216 D CB 0.465 41.240 40.800 -0.042 0.000 1.195 216 D HN 0.365 nan 8.370 nan 0.000 0.443 217 L N 0.873 122.084 121.223 -0.020 0.000 2.341 217 L HA 0.336 4.676 4.340 -0.001 0.000 0.267 217 L C 0.664 177.527 176.870 -0.012 0.000 1.009 217 L CA -0.915 53.921 54.840 -0.007 0.000 0.819 217 L CB 1.859 43.910 42.059 -0.014 0.000 1.323 217 L HN 0.383 nan 8.230 nan 0.000 0.425 218 S N 0.650 116.347 115.700 -0.004 0.000 2.632 218 S HA 0.355 4.824 4.470 -0.001 0.000 0.267 218 S C -2.075 172.515 174.600 -0.017 0.000 1.276 218 S CA -1.080 57.116 58.200 -0.007 0.000 0.998 218 S CB 1.291 64.493 63.200 0.004 0.000 0.953 218 S HN 0.391 nan 8.310 nan 0.000 0.547 219 P HA -0.035 nan 4.420 nan 0.000 0.218 219 P C 1.448 178.733 177.300 -0.024 0.000 1.148 219 P CA 1.806 64.893 63.100 -0.022 0.000 0.822 219 P CB -0.204 31.487 31.700 -0.016 0.000 0.784 220 A N -0.590 122.221 122.820 -0.016 0.000 1.930 220 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 220 A C 2.218 179.788 177.584 -0.023 0.000 1.175 220 A CA 1.406 53.435 52.037 -0.012 0.000 0.627 220 A CB -1.119 17.882 19.000 0.002 0.000 0.815 220 A HN 0.181 nan 8.150 nan 0.000 0.443 221 Q N -0.454 119.328 119.800 -0.030 0.000 2.079 221 Q HA -0.025 4.315 4.340 -0.001 0.000 0.200 221 Q C 2.017 177.910 176.000 -0.177 0.000 0.974 221 Q CA 1.279 57.032 55.803 -0.084 0.000 0.840 221 Q CB -0.279 28.437 28.738 -0.037 0.000 0.898 221 Q HN 0.661 nan 8.270 nan 0.000 0.430 222 L N 0.648 121.806 121.223 -0.108 0.000 2.131 222 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 222 L C 2.161 178.987 176.870 -0.075 0.000 1.092 222 L CA 1.011 55.794 54.840 -0.094 0.000 0.759 222 L CB -0.373 41.652 42.059 -0.057 0.000 0.903 222 L HN 0.296 nan 8.230 nan 0.000 0.435 223 N N -0.060 118.605 118.700 -0.059 0.000 2.188 223 N HA -0.197 4.543 4.740 -0.001 0.000 0.184 223 N C 1.477 176.961 175.510 -0.044 0.000 1.018 223 N CA 1.323 54.347 53.050 -0.044 0.000 0.858 223 N CB 0.049 38.517 38.487 -0.032 0.000 0.989 223 N HN 0.164 nan 8.380 nan 0.000 0.426 224 D N 0.134 120.503 120.400 -0.052 0.000 2.117 224 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 224 D C 1.927 178.206 176.300 -0.034 0.000 0.987 224 D CA 0.851 54.834 54.000 -0.028 0.000 0.829 224 D CB -0.194 40.610 40.800 0.007 0.000 0.961 224 D HN 0.423 nan 8.370 nan 0.000 0.460 225 I N 0.472 120.984 120.570 -0.096 0.000 2.226 225 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 225 I C 2.479 178.601 176.117 0.010 0.000 1.100 225 I CA 0.746 62.028 61.300 -0.030 0.000 1.374 225 I CB -0.085 37.900 38.000 -0.025 0.000 1.057 225 I HN -0.102 nan 8.210 nan 0.000 0.413 226 R N 1.007 121.501 120.500 -0.010 0.000 2.081 226 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 226 R C 2.245 178.527 176.300 -0.030 0.000 1.131 226 R CA 1.583 57.675 56.100 -0.013 0.000 0.960 226 R CB -0.420 29.864 30.300 -0.028 0.000 0.856 226 R HN 0.260 nan 8.270 nan 0.000 0.436 227 Q N 0.020 119.800 119.800 -0.032 0.000 2.124 227 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 227 Q C 2.072 178.055 176.000 -0.028 0.000 0.977 227 Q CA 1.880 57.660 55.803 -0.040 0.000 0.850 227 Q CB -0.531 28.186 28.738 -0.035 0.000 0.901 227 Q HN 0.571 nan 8.270 nan 0.000 0.429 228 S N 0.100 115.796 115.700 -0.008 0.000 2.419 228 S HA -0.155 4.315 4.470 -0.001 0.000 0.233 228 S C 0.920 175.550 174.600 0.050 0.000 1.016 228 S CA 0.750 58.957 58.200 0.012 0.000 0.974 228 S CB 0.026 63.234 63.200 0.013 0.000 0.786 228 S HN 0.274 nan 8.310 nan 0.000 0.492 229 Q N -0.201 119.610 119.800 0.018 0.000 2.452 229 Q HA -0.309 4.031 4.340 -0.001 0.000 0.248 229 Q C 1.004 177.055 176.000 0.085 0.000 0.874 229 Q CA 1.242 57.071 55.803 0.042 0.000 1.208 229 Q CB -1.997 26.741 28.738 -0.000 0.000 1.569 229 Q HN 0.924 nan 8.270 nan 0.000 0.579 230 Q N -0.623 119.134 119.800 -0.072 0.000 2.135 230 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 230 Q C 0.355 176.076 176.000 -0.466 0.000 0.981 230 Q CA 1.701 57.307 55.803 -0.329 0.000 0.856 230 Q CB 0.131 28.462 28.738 -0.679 0.000 0.902 230 Q HN 0.547 nan 8.270 nan 0.000 0.425 231 Y N -0.022 120.354 120.300 0.126 0.000 2.734 231 Y HA 0.303 4.853 4.550 -0.001 0.000 0.278 231 Y C 0.460 176.342 175.900 -0.030 0.000 1.108 231 Y CA -0.581 57.560 58.100 0.069 0.000 1.211 231 Y CB -0.166 38.345 38.460 0.085 0.000 1.182 231 Y HN 0.040 nan 8.280 nan 0.000 0.547 232 L N -1.028 120.239 121.223 0.074 0.000 6.519 232 L HA -0.433 3.907 4.340 -0.001 0.000 0.053 232 L C 0.289 177.151 176.870 -0.013 0.000 1.992 232 L CA 1.460 56.310 54.840 0.016 0.000 1.661 232 L CB -0.591 41.476 42.059 0.013 0.000 2.744 232 L HN 0.148 nan 8.230 nan 0.000 1.041 233 D N 0.551 120.928 120.400 -0.038 0.000 2.491 233 D HA 0.160 4.799 4.640 -0.001 0.000 0.228 233 D C -0.027 176.247 176.300 -0.044 0.000 1.183 233 D CA 0.220 54.194 54.000 -0.043 0.000 0.827 233 D CB 0.293 41.060 40.800 -0.055 0.000 0.989 233 D HN 0.256 nan 8.370 nan 0.000 0.494 234 S N 2.930 118.600 115.700 -0.050 0.000 2.537 234 S HA 0.147 4.616 4.470 -0.001 0.000 0.286 234 S C -1.954 172.615 174.600 -0.051 0.000 1.299 234 S CA -0.743 57.402 58.200 -0.091 0.000 1.067 234 S CB 0.800 63.878 63.200 -0.205 0.000 0.864 234 S HN 0.223 nan 8.310 nan 0.000 0.494 235 P HA 0.304 nan 4.420 nan 0.000 0.278 235 P C -0.928 176.324 177.300 -0.080 0.000 1.238 235 P CA -0.399 62.664 63.100 -0.060 0.000 0.794 235 P CB 0.534 32.195 31.700 -0.064 0.000 0.955 236 I N 3.505 124.030 120.570 -0.075 0.000 2.460 236 I HA 0.283 4.452 4.170 -0.001 0.000 0.277 236 I C -2.273 173.762 176.117 -0.137 0.000 1.057 236 I CA -2.526 58.720 61.300 -0.091 0.000 1.179 236 I CB 0.529 38.516 38.000 -0.022 0.000 1.329 236 I HN 0.126 nan 8.210 nan 0.000 0.478 237 P HA 0.210 nan 4.420 nan 0.000 0.276 237 P C -0.124 177.115 177.300 -0.102 0.000 1.261 237 P CA -0.344 62.640 63.100 -0.193 0.000 0.800 237 P CB 0.931 32.471 31.700 -0.266 0.000 1.066 238 S N -0.065 115.615 115.700 -0.034 0.000 2.489 238 S HA 0.311 4.781 4.470 -0.001 0.000 0.291 238 S C 1.013 175.580 174.600 -0.056 0.000 1.151 238 S CA -0.681 57.498 58.200 -0.035 0.000 1.082 238 S CB -0.145 63.018 63.200 -0.060 0.000 1.019 238 S HN 0.299 nan 8.310 nan 0.000 0.492 239 L N 3.958 125.089 121.223 -0.154 0.000 2.478 239 L HA 0.235 4.575 4.340 -0.001 0.000 0.223 239 L C 1.905 178.449 176.870 -0.544 0.000 1.140 239 L CA 0.551 55.136 54.840 -0.426 0.000 0.842 239 L CB -0.668 40.986 42.059 -0.676 0.000 0.953 239 L HN 1.060 nan 8.230 nan 0.000 0.452 240 G N -1.310 107.292 108.800 -0.331 0.000 2.160 240 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.251 240 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.251 240 G C -0.001 174.721 174.900 -0.296 0.000 1.008 240 G CA -0.363 44.558 45.100 -0.298 0.000 0.724 240 G HN 0.168 nan 8.290 nan 0.000 0.514 241 W N 0.301 121.418 121.300 -0.304 0.000 2.215 241 W HA 0.611 5.271 4.660 -0.001 0.000 0.342 241 W C 0.752 177.089 176.519 -0.303 0.000 1.237 241 W CA -0.300 56.863 57.345 -0.304 0.000 1.283 241 W CB 0.640 29.854 29.460 -0.409 0.000 1.131 241 W HN 0.239 nan 8.180 nan 0.000 0.606 242 Q N 0.562 120.398 119.800 0.060 0.000 2.377 242 Q HA 0.724 5.064 4.340 -0.001 0.000 0.271 242 Q C -0.094 175.898 176.000 -0.014 0.000 1.077 242 Q CA -0.619 55.170 55.803 -0.024 0.000 0.820 242 Q CB 2.698 31.437 28.738 0.002 0.000 1.347 242 Q HN 0.646 nan 8.270 nan 0.000 0.444 243 G N 1.055 109.832 108.800 -0.038 0.000 2.336 243 G HA2 0.017 3.976 3.960 -0.001 0.000 0.300 243 G HA3 0.017 3.976 3.960 -0.001 0.000 0.300 243 G C -1.959 172.957 174.900 0.028 0.000 1.375 243 G CA -0.956 44.171 45.100 0.044 0.000 0.885 243 G HN 0.529 nan 8.290 nan 0.000 0.599 244 D N 0.675 121.135 120.400 0.100 0.000 2.374 244 D HA 0.285 4.925 4.640 -0.001 0.000 0.240 244 D C 1.688 178.066 176.300 0.129 0.000 1.229 244 D CA -0.384 53.667 54.000 0.086 0.000 0.895 244 D CB 0.510 41.363 40.800 0.088 0.000 1.046 244 D HN 0.310 nan 8.370 nan 0.000 0.498 245 L N 2.460 123.724 121.223 0.069 0.000 2.552 245 L HA -0.024 4.315 4.340 -0.001 0.000 0.227 245 L C 1.748 178.686 176.870 0.113 0.000 1.146 245 L CA 0.375 55.275 54.840 0.101 0.000 0.858 245 L CB -0.032 42.012 42.059 -0.024 0.000 0.969 245 L HN 0.331 nan 8.230 nan 0.000 0.451 246 Q N 0.156 120.008 119.800 0.086 0.000 2.384 246 Q HA 0.252 4.591 4.340 -0.001 0.000 0.207 246 Q C 0.843 176.892 176.000 0.082 0.000 0.904 246 Q CA 0.126 55.975 55.803 0.076 0.000 0.933 246 Q CB 0.483 29.254 28.738 0.054 0.000 1.077 246 Q HN 0.362 nan 8.270 nan 0.000 0.522 247 A N 1.097 123.975 122.820 0.096 0.000 2.388 247 A HA 0.088 4.408 4.320 -0.001 0.000 0.257 247 A C 1.108 178.744 177.584 0.086 0.000 1.095 247 A CA -0.156 51.932 52.037 0.086 0.000 0.791 247 A CB 0.560 19.614 19.000 0.089 0.000 1.029 247 A HN 0.228 nan 8.150 nan 0.000 0.489 248 E N 0.879 121.122 120.200 0.072 0.000 2.106 248 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 248 E C 0.101 176.743 176.600 0.070 0.000 0.984 248 E CA 1.166 57.606 56.400 0.068 0.000 0.806 248 E CB 0.040 29.777 29.700 0.062 0.000 0.750 248 E HN 0.766 nan 8.360 nan 0.000 0.458 249 Q N 0.098 119.944 119.800 0.076 0.000 2.292 249 Q HA 0.417 4.756 4.340 -0.001 0.000 0.270 249 Q C -1.400 174.655 176.000 0.092 0.000 1.024 249 Q CA -0.502 55.353 55.803 0.088 0.000 0.768 249 Q CB 2.317 31.116 28.738 0.103 0.000 1.250 249 Q HN -0.029 nan 8.270 nan 0.000 0.447 250 S N 1.828 117.574 115.700 0.078 0.000 2.843 250 S HA 0.537 5.007 4.470 -0.001 0.000 0.301 250 S C -1.704 172.942 174.600 0.077 0.000 1.206 250 S CA -0.566 57.696 58.200 0.103 0.000 0.875 250 S CB 1.523 64.817 63.200 0.155 0.000 1.248 250 S HN 0.549 nan 8.310 nan 0.000 0.555 251 E N 0.122 120.402 120.200 0.134 0.000 2.314 251 E HA 0.353 4.702 4.350 -0.001 0.000 0.272 251 E C -1.884 174.883 176.600 0.279 0.000 0.884 251 E CA -0.553 55.914 56.400 0.112 0.000 0.753 251 E CB 1.388 31.166 29.700 0.129 0.000 1.213 251 E HN 0.430 nan 8.360 nan 0.000 0.432 252 W N 3.134 124.359 121.300 -0.125 0.000 2.475 252 W HA 0.407 5.067 4.660 -0.000 0.000 0.317 252 W C 0.242 176.727 176.519 -0.055 0.000 1.046 252 W CA -0.837 56.372 57.345 -0.227 0.000 1.215 252 W CB 1.125 30.134 29.460 -0.752 0.000 1.335 252 W HN 0.519 nan 8.180 nan 0.000 0.471 253 R N 1.430 122.112 120.500 0.304 0.000 2.855 253 R HA 0.713 5.053 4.340 -0.001 0.000 0.266 253 R C -0.589 175.869 176.300 0.264 0.000 1.034 253 R CA -1.024 55.245 56.100 0.281 0.000 0.944 253 R CB 1.814 32.202 30.300 0.147 0.000 1.219 253 R HN 0.043 nan 8.270 nan 0.000 0.474 254 K N 0.889 121.359 120.400 0.116 0.000 2.123 254 K HA 0.422 4.741 4.320 -0.001 0.000 0.248 254 K C -2.457 174.094 176.600 -0.081 0.000 0.969 254 K CA -2.320 53.901 56.287 -0.109 0.000 0.882 254 K CB 1.323 33.637 32.500 -0.309 0.000 1.080 254 K HN 0.476 nan 8.250 nan 0.000 0.441 255 P HA -0.105 nan 4.420 nan 0.000 0.263 255 P C -0.189 177.138 177.300 0.045 0.000 1.175 255 P CA 0.393 63.478 63.100 -0.024 0.000 0.761 255 P CB 0.362 32.058 31.700 -0.007 0.000 0.794 256 E N 3.175 123.404 120.200 0.047 0.000 2.442 256 E HA -0.129 4.221 4.350 -0.001 0.000 0.262 256 E C 0.442 177.089 176.600 0.077 0.000 1.004 256 E CA 0.015 56.448 56.400 0.056 0.000 0.928 256 E CB 0.124 29.849 29.700 0.043 0.000 0.937 256 E HN 0.171 nan 8.360 nan 0.000 0.446 257 K N 1.437 121.882 120.400 0.074 0.000 3.500 257 K HA -0.257 4.063 4.320 -0.001 0.000 0.313 257 K C -0.829 175.833 176.600 0.103 0.000 1.338 257 K CA 1.434 57.766 56.287 0.076 0.000 0.963 257 K CB -2.443 30.094 32.500 0.062 0.000 1.267 257 K HN 0.770 nan 8.250 nan 0.000 0.448 258 H N -0.319 118.755 119.070 0.007 0.000 2.757 258 H HA 0.129 4.684 4.556 -0.001 0.000 0.370 258 H C 1.578 176.896 175.328 -0.018 0.000 1.172 258 H CA 1.027 57.071 56.048 -0.007 0.000 1.426 258 H CB 0.312 30.015 29.762 -0.098 0.000 1.438 258 H HN 0.331 nan 8.280 nan 0.000 0.612 259 W N 4.478 125.543 121.300 -0.392 0.000 2.699 259 W HA 0.090 4.750 4.660 -0.001 0.000 0.249 259 W C -1.077 175.417 176.519 -0.043 0.000 1.280 259 W CA -0.197 57.035 57.345 -0.187 0.000 1.345 259 W CB -0.314 29.011 29.460 -0.225 0.000 1.128 259 W HN 0.281 nan 8.180 nan 0.000 0.642 260 L N 2.334 123.057 121.223 -0.833 0.000 2.482 260 L HA 0.333 4.672 4.340 -0.001 0.000 0.269 260 L C -0.678 176.035 176.870 -0.262 0.000 0.967 260 L CA -0.874 53.560 54.840 -0.677 0.000 0.851 260 L CB 1.934 43.236 42.059 -1.262 0.000 1.242 260 L HN -0.129 nan 8.230 nan 0.000 0.404 261 Q N 3.208 122.929 119.800 -0.130 0.000 2.834 261 Q HA 0.310 4.650 4.340 -0.001 0.000 0.271 261 Q C -1.206 174.783 176.000 -0.017 0.000 1.196 261 Q CA -0.359 55.418 55.803 -0.043 0.000 1.063 261 Q CB 0.154 28.886 28.738 -0.010 0.000 1.265 261 Q HN 0.613 nan 8.270 nan 0.000 0.526 262 D N 1.250 121.662 120.400 0.019 0.000 2.483 262 D HA 0.097 4.736 4.640 -0.001 0.000 0.220 262 D C -0.697 175.756 176.300 0.255 0.000 1.173 262 D CA -0.449 53.611 54.000 0.101 0.000 0.964 262 D CB 0.318 41.251 40.800 0.222 0.000 1.046 262 D HN 0.369 nan 8.370 nan 0.000 0.517 263 D N 0.639 121.054 120.400 0.024 0.000 2.277 263 D HA 0.373 5.013 4.640 -0.001 0.000 0.250 263 D C -0.701 175.438 176.300 -0.269 0.000 1.032 263 D CA -0.629 53.412 54.000 0.068 0.000 0.947 263 D CB 0.712 41.546 40.800 0.057 0.000 1.159 263 D HN 0.304 nan 8.370 nan 0.000 0.460 264 Y N -0.957 119.299 120.300 -0.074 0.000 2.553 264 Y HA 0.439 4.989 4.550 -0.001 0.000 0.347 264 Y C -0.120 175.646 175.900 -0.225 0.000 1.019 264 Y CA -1.171 56.820 58.100 -0.182 0.000 1.032 264 Y CB 2.064 40.295 38.460 -0.382 0.000 1.284 264 Y HN 0.169 nan 8.280 nan 0.000 0.466 265 I N 3.066 123.594 120.570 -0.070 0.000 2.342 265 I HA 0.425 4.595 4.170 -0.001 0.000 0.291 265 I C -0.977 175.079 176.117 -0.103 0.000 1.010 265 I CA -0.662 60.560 61.300 -0.130 0.000 1.308 265 I CB 0.848 38.655 38.000 -0.322 0.000 1.400 265 I HN 0.195 nan 8.210 nan 0.000 0.488 266 V N 5.158 124.939 119.914 -0.220 0.000 2.531 266 V HA 0.384 4.504 4.120 -0.001 0.000 0.301 266 V C -0.257 175.731 176.094 -0.177 0.000 1.034 266 V CA -0.483 61.568 62.300 -0.415 0.000 0.865 266 V CB 1.849 33.016 31.823 -1.094 0.000 0.995 266 V HN 0.724 nan 8.190 nan 0.000 0.424 267 S N 2.608 118.227 115.700 -0.136 0.000 2.501 267 S HA 0.777 5.247 4.470 -0.001 0.000 0.301 267 S C -0.295 174.263 174.600 -0.071 0.000 1.096 267 S CA -0.560 57.634 58.200 -0.011 0.000 1.063 267 S CB 1.786 65.067 63.200 0.134 0.000 1.042 267 S HN 0.755 nan 8.310 nan 0.000 0.494 268 S N 1.438 117.140 115.700 0.004 0.000 2.548 268 S HA 0.680 5.150 4.470 -0.001 0.000 0.286 268 S C -0.794 173.839 174.600 0.054 0.000 1.098 268 S CA -0.854 57.362 58.200 0.027 0.000 0.930 268 S CB 1.684 64.921 63.200 0.061 0.000 1.070 268 S HN 0.571 nan 8.310 nan 0.000 0.480 269 R N 2.694 123.234 120.500 0.066 0.000 2.473 269 R HA 0.483 4.823 4.340 -0.001 0.000 0.303 269 R C -3.065 173.279 176.300 0.073 0.000 1.002 269 R CA -1.813 54.329 56.100 0.070 0.000 0.884 269 R CB 1.210 31.555 30.300 0.075 0.000 1.173 269 R HN 0.312 nan 8.270 nan 0.000 0.464 270 P HA 0.196 nan 4.420 nan 0.000 0.277 270 P C -0.712 176.627 177.300 0.065 0.000 1.240 270 P CA -0.275 62.868 63.100 0.072 0.000 0.798 270 P CB 1.144 32.886 31.700 0.070 0.000 0.979 271 L N 3.701 124.966 121.223 0.069 0.000 2.495 271 L HA 0.258 4.598 4.340 -0.001 0.000 0.248 271 L C -1.681 175.240 176.870 0.085 0.000 1.229 271 L CA -1.864 53.014 54.840 0.063 0.000 0.942 271 L CB 1.531 43.616 42.059 0.044 0.000 1.242 271 L HN 0.128 nan 8.230 nan 0.000 0.484 272 P HA -0.239 nan 4.420 nan 0.000 0.218 272 P C 1.150 178.518 177.300 0.112 0.000 1.154 272 P CA 1.517 64.672 63.100 0.091 0.000 0.872 272 P CB 0.367 32.111 31.700 0.073 0.000 0.790 273 E N -1.088 119.178 120.200 0.111 0.000 2.204 273 E HA -0.121 4.229 4.350 -0.001 0.000 0.195 273 E C 1.559 178.275 176.600 0.193 0.000 0.990 273 E CA 0.805 57.286 56.400 0.136 0.000 0.821 273 E CB -0.359 29.416 29.700 0.124 0.000 0.750 273 E HN 0.317 nan 8.360 nan 0.000 0.477 274 L N -0.755 120.586 121.223 0.196 0.000 2.616 274 L HA 0.290 4.629 4.340 -0.001 0.000 0.229 274 L C 0.884 177.966 176.870 0.352 0.000 1.110 274 L CA 0.022 55.037 54.840 0.291 0.000 0.884 274 L CB 0.135 42.299 42.059 0.176 0.000 1.115 274 L HN -0.016 nan 8.230 nan 0.000 0.481 275 A N 1.267 124.242 122.820 0.258 0.000 2.745 275 A HA -0.170 4.150 4.320 -0.001 0.000 0.296 275 A C -0.005 177.755 177.584 0.294 0.000 1.500 275 A CA 1.241 53.439 52.037 0.268 0.000 0.766 275 A CB -2.387 16.779 19.000 0.278 0.000 1.030 275 A HN 0.453 nan 8.150 nan 0.000 0.489 276 L N -5.048 116.277 121.223 0.169 0.000 2.409 276 L HA 1.055 5.395 4.340 -0.001 0.000 0.255 276 L C -0.263 176.662 176.870 0.091 0.000 1.027 276 L CA -0.512 54.378 54.840 0.084 0.000 0.834 276 L CB 1.735 43.763 42.059 -0.052 0.000 1.426 276 L HN 0.190 nan 8.230 nan 0.000 0.411 277 T N 2.286 116.897 114.554 0.095 0.000 2.841 277 T HA 0.706 5.055 4.350 -0.001 0.000 0.285 277 T C -0.306 174.466 174.700 0.119 0.000 0.991 277 T CA -0.253 61.908 62.100 0.102 0.000 0.966 277 T CB 1.062 69.995 68.868 0.109 0.000 0.962 277 T HN 0.793 nan 8.240 nan 0.000 0.438 278 I N 1.113 121.756 120.570 0.122 0.000 2.385 278 I HA 0.743 4.913 4.170 -0.001 0.000 0.294 278 I C -0.312 175.875 176.117 0.117 0.000 0.988 278 I CA -0.822 60.581 61.300 0.172 0.000 1.265 278 I CB 0.999 39.123 38.000 0.207 0.000 1.388 278 I HN 0.371 nan 8.210 nan 0.000 0.480 279 R N 4.952 125.502 120.500 0.083 0.000 2.628 279 R HA 0.671 5.011 4.340 -0.001 0.000 0.288 279 R C -1.395 174.797 176.300 -0.180 0.000 0.980 279 R CA -0.980 55.081 56.100 -0.065 0.000 0.891 279 R CB 2.894 33.137 30.300 -0.094 0.000 1.188 279 R HN 0.623 nan 8.270 nan 0.000 0.450 280 V N 4.627 124.373 119.914 -0.281 0.000 2.459 280 V HA 0.525 4.645 4.120 -0.001 0.000 0.295 280 V C -1.393 174.413 176.094 -0.480 0.000 1.029 280 V CA -0.777 61.309 62.300 -0.356 0.000 0.874 280 V CB 1.426 33.065 31.823 -0.306 0.000 0.985 280 V HN 0.513 nan 8.190 nan 0.000 0.438 281 L N 5.871 126.913 121.223 -0.302 0.000 2.333 281 L HA 0.648 4.988 4.340 -0.001 0.000 0.280 281 L C 0.045 177.035 176.870 0.199 0.000 1.004 281 L CA 0.332 55.039 54.840 -0.222 0.000 0.820 281 L CB 2.097 43.864 42.059 -0.486 0.000 1.247 281 L HN 0.658 nan 8.230 nan 0.000 0.416 282 S N 3.707 119.590 115.700 0.305 0.000 2.519 282 S HA 0.605 5.075 4.470 -0.001 0.000 0.309 282 S C -2.585 172.121 174.600 0.177 0.000 1.100 282 S CA -1.230 57.152 58.200 0.304 0.000 1.059 282 S CB 1.872 65.191 63.200 0.200 0.000 1.008 282 S HN 0.287 nan 8.310 nan 0.000 0.478 283 P HA 0.043 nan 4.420 nan 0.000 0.265 283 P C -0.670 176.469 177.300 -0.268 0.000 1.193 283 P CA -0.084 62.767 63.100 -0.414 0.000 0.765 283 P CB 0.316 31.893 31.700 -0.205 0.000 0.823 284 K N 5.730 125.944 120.400 -0.311 0.000 2.285 284 K HA 0.315 4.635 4.320 -0.001 0.000 0.286 284 K C 0.059 176.572 176.600 -0.143 0.000 1.072 284 K CA -0.185 55.986 56.287 -0.192 0.000 0.913 284 K CB -0.400 32.021 32.500 -0.132 0.000 1.067 284 K HN 0.401 nan 8.250 nan 0.000 0.479 285 I N 0.000 120.496 120.570 -0.123 0.000 2.984 285 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 285 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 285 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 285 I HN 0.000 nan 8.210 nan 0.000 0.494