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 1u4e_1_A DATA FIRST_RESID 42 DATA SEQUENCE KRQRFVDKNG RCNVQHGNLX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXRA DATA SEQUENCE ETLMFSEHAV ISMRDGKLTL MFRVGNLRNS HMVSAQIRCK LLKSRQTPEG DATA SEQUENCE EFLPLDQLEL DVGFSTGADQ LFLVSPLTIC HVIDAKSPFY DLSQRSMQTE DATA SEQUENCE QFEVVVILEG IVETTGMTCQ ARTSYTEDEV LWGHRFFPVI SLEEGFFKVD DATA SEQUENCE YSQFHATFEV PTPPYSVKEQ EEMLLMSSP 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 42 K HA 0.000 nan 4.320 nan 0.000 0.191 42 K C 0.000 176.612 176.600 0.020 0.000 0.988 42 K CA 0.000 56.298 56.287 0.018 0.000 0.838 42 K CB 0.000 32.506 32.500 0.010 0.000 1.064 43 R N 3.192 123.706 120.500 0.022 0.000 2.583 43 R HA 0.059 4.398 4.340 -0.002 0.000 0.274 43 R C 0.046 176.374 176.300 0.048 0.000 0.998 43 R CA 0.142 56.256 56.100 0.023 0.000 1.081 43 R CB 0.155 30.474 30.300 0.032 0.000 0.940 43 R HN -0.057 nan 8.270 nan 0.000 0.413 44 Q N 3.240 123.055 119.800 0.025 0.000 2.263 44 Q HA -0.048 4.291 4.340 -0.002 0.000 0.289 44 Q C -0.379 175.766 176.000 0.242 0.000 1.061 44 Q CA 0.424 56.268 55.803 0.068 0.000 0.927 44 Q CB 0.616 29.308 28.738 -0.075 0.000 1.154 44 Q HN 0.696 nan 8.270 nan 0.000 0.378 45 R N 2.827 123.484 120.500 0.260 0.000 2.500 45 R HA 0.213 4.552 4.340 -0.002 0.000 0.275 45 R C 0.109 176.678 176.300 0.448 0.000 1.051 45 R CA -0.511 55.777 56.100 0.313 0.000 1.088 45 R CB 0.258 30.669 30.300 0.184 0.000 1.063 45 R HN 0.643 nan 8.270 nan 0.000 0.511 46 F N 1.893 121.931 119.950 0.146 0.000 2.206 46 F HA 0.100 4.626 4.527 -0.002 0.000 0.298 46 F C 0.113 175.983 175.800 0.117 0.000 1.090 46 F CA 0.658 58.659 58.000 0.002 0.000 1.323 46 F CB 0.652 39.504 39.000 -0.248 0.000 1.028 46 F HN 0.197 nan 8.300 nan 0.000 0.492 47 V N 0.775 120.792 119.914 0.172 0.000 2.588 47 V HA 0.270 4.389 4.120 -0.002 0.000 0.304 47 V C -0.804 175.341 176.094 0.085 0.000 1.042 47 V CA -1.204 61.153 62.300 0.096 0.000 0.877 47 V CB 1.683 33.603 31.823 0.163 0.000 0.996 47 V HN -0.166 nan 8.190 nan 0.000 0.425 48 D N 2.484 122.918 120.400 0.057 0.000 2.383 48 D HA 0.312 4.951 4.640 -0.002 0.000 0.248 48 D C 1.113 177.434 176.300 0.036 0.000 1.170 48 D CA -0.517 53.514 54.000 0.051 0.000 0.977 48 D CB 0.967 41.793 40.800 0.043 0.000 1.120 48 D HN 0.298 nan 8.370 nan 0.000 0.481 49 K N 0.811 121.229 120.400 0.030 0.000 2.152 49 K HA -0.137 4.182 4.320 -0.002 0.000 0.206 49 K C 1.117 177.722 176.600 0.009 0.000 1.048 49 K CA 0.910 57.208 56.287 0.017 0.000 0.933 49 K CB -0.382 32.128 32.500 0.016 0.000 0.721 49 K HN 0.445 nan 8.250 nan 0.000 0.447 50 N N -0.468 118.240 118.700 0.014 0.000 2.461 50 N HA -0.013 4.726 4.740 -0.002 0.000 0.188 50 N C 1.049 176.563 175.510 0.007 0.000 1.134 50 N CA 1.055 54.111 53.050 0.010 0.000 0.878 50 N CB 0.385 38.880 38.487 0.014 0.000 0.972 50 N HN 0.241 nan 8.380 nan 0.000 0.456 51 G N -0.274 108.531 108.800 0.009 0.000 2.218 51 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 51 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 51 G C -0.029 174.895 174.900 0.040 0.000 0.994 51 G CA -0.086 45.016 45.100 0.004 0.000 0.637 51 G HN 0.615 nan 8.290 nan 0.000 0.505 52 R N 0.579 121.108 120.500 0.048 0.000 2.389 52 R HA 0.514 4.853 4.340 -0.002 0.000 0.295 52 R C 0.207 176.534 176.300 0.045 0.000 1.075 52 R CA 0.008 56.148 56.100 0.067 0.000 1.005 52 R CB 0.030 30.360 30.300 0.049 0.000 0.987 52 R HN 0.231 nan 8.270 nan 0.000 0.452 53 C N 4.050 123.379 119.300 0.049 0.000 2.435 53 C HA 0.245 4.704 4.460 -0.002 0.000 0.375 53 C C 0.470 175.371 174.990 -0.149 0.000 1.281 53 C CA -0.907 58.035 59.018 -0.126 0.000 1.963 53 C CB 0.405 28.052 27.740 -0.154 0.000 2.490 53 C HN 0.780 nan 8.230 nan 0.000 0.557 54 N N 1.821 120.394 118.700 -0.211 0.000 2.802 54 N HA 0.126 4.865 4.740 -0.002 0.000 0.288 54 N C -0.431 175.115 175.510 0.059 0.000 1.268 54 N CA 0.117 53.167 53.050 0.001 0.000 1.035 54 N CB 0.424 38.997 38.487 0.144 0.000 1.353 54 N HN 0.431 nan 8.380 nan 0.000 0.522 55 V N 1.079 120.939 119.914 -0.091 0.000 2.481 55 V HA 0.228 4.347 4.120 -0.002 0.000 0.286 55 V C 0.157 176.259 176.094 0.013 0.000 1.042 55 V CA -0.571 61.730 62.300 0.002 0.000 0.928 55 V CB 1.999 33.734 31.823 -0.148 0.000 0.986 55 V HN 0.207 nan 8.190 nan 0.000 0.462 56 Q N 3.418 123.275 119.800 0.095 0.000 2.309 56 Q HA 0.483 4.822 4.340 -0.002 0.000 0.264 56 Q C -1.091 174.907 176.000 -0.003 0.000 1.008 56 Q CA -0.733 55.077 55.803 0.012 0.000 0.853 56 Q CB 2.259 30.917 28.738 -0.133 0.000 1.314 56 Q HN 0.695 nan 8.270 nan 0.000 0.448 57 H N 1.079 120.245 119.070 0.159 0.000 2.690 57 H HA 0.385 4.940 4.556 -0.002 0.000 0.289 57 H C -0.203 175.270 175.328 0.242 0.000 1.089 57 H CA -0.175 56.056 56.048 0.304 0.000 1.299 57 H CB 1.169 31.038 29.762 0.178 0.000 1.405 57 H HN 0.754 nan 8.280 nan 0.000 0.463 58 G N 0.983 110.029 108.800 0.409 0.000 2.537 58 G HA2 0.256 4.215 3.960 -0.002 0.000 0.308 58 G HA3 0.256 4.215 3.960 -0.002 0.000 0.308 58 G C -0.081 174.996 174.900 0.295 0.000 1.237 58 G CA -1.059 44.204 45.100 0.271 0.000 0.968 58 G HN 0.876 nan 8.290 nan 0.000 0.481 59 N N -1.458 117.344 118.700 0.169 0.000 2.780 59 N HA -0.156 4.582 4.740 -0.002 0.000 0.248 59 N C 0.044 175.643 175.510 0.149 0.000 1.102 59 N CA -0.319 52.820 53.050 0.148 0.000 0.697 59 N CB -0.826 37.757 38.487 0.160 0.000 1.028 59 N HN 0.249 nan 8.380 nan 0.000 0.554 191 A N 1.821 124.601 122.820 -0.065 0.000 2.540 191 A HA 0.107 4.426 4.320 -0.002 0.000 0.268 191 A C 0.619 178.130 177.584 -0.122 0.000 1.061 191 A CA 1.343 53.309 52.037 -0.118 0.000 0.821 191 A CB -0.049 18.895 19.000 -0.093 0.000 0.970 191 A HN 0.457 nan 8.150 nan 0.000 0.524 192 E N -0.247 119.852 120.200 -0.167 0.000 4.499 192 E HA -0.114 4.235 4.350 -0.002 0.000 0.383 192 E C 0.400 176.916 176.600 -0.140 0.000 0.592 192 E CA 1.423 57.725 56.400 -0.164 0.000 1.566 192 E CB -1.752 27.870 29.700 -0.129 0.000 1.902 192 E HN 1.053 nan 8.360 nan 0.000 0.316 193 T N -2.834 111.641 114.554 -0.131 0.000 2.512 193 T HA 0.727 5.076 4.350 -0.002 0.000 0.211 193 T C 0.382 175.011 174.700 -0.118 0.000 0.767 193 T CA -0.843 61.197 62.100 -0.100 0.000 1.287 193 T CB 0.628 69.460 68.868 -0.060 0.000 1.656 193 T HN 0.010 nan 8.240 nan 0.000 0.479 194 L N 2.020 123.180 121.223 -0.105 0.000 2.357 194 L HA 0.726 5.065 4.340 -0.002 0.000 0.273 194 L C -0.044 176.683 176.870 -0.239 0.000 1.080 194 L CA -0.745 53.989 54.840 -0.177 0.000 0.803 194 L CB 0.914 42.867 42.059 -0.177 0.000 1.174 194 L HN 0.694 nan 8.230 nan 0.000 0.443 195 M N 0.647 120.029 119.600 -0.363 0.000 2.575 195 M HA 0.679 5.158 4.480 -0.002 0.000 0.284 195 M C -1.702 174.423 176.300 -0.291 0.000 1.253 195 M CA -0.551 54.594 55.300 -0.258 0.000 0.861 195 M CB 2.444 34.883 32.600 -0.269 0.000 1.733 195 M HN 0.174 nan 8.290 nan 0.000 0.462 196 F N 0.249 120.400 119.950 0.335 0.000 2.565 196 F HA 0.603 5.129 4.527 -0.002 0.000 0.313 196 F C 0.389 176.576 175.800 0.645 0.000 1.091 196 F CA -0.743 57.538 58.000 0.469 0.000 0.915 196 F CB 2.343 41.511 39.000 0.281 0.000 1.208 196 F HN 0.834 nan 8.300 nan 0.000 0.453 197 S N 0.231 116.397 115.700 0.776 0.000 2.566 197 S HA -0.025 4.444 4.470 -0.002 0.000 0.280 197 S C 1.086 176.156 174.600 0.782 0.000 1.343 197 S CA -0.177 58.445 58.200 0.703 0.000 1.036 197 S CB 0.965 64.428 63.200 0.438 0.000 0.866 197 S HN 0.907 nan 8.310 nan 0.000 0.526 198 E N 1.246 121.875 120.200 0.715 0.000 2.110 198 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 198 E C 0.001 176.698 176.600 0.162 0.000 0.988 198 E CA 1.060 57.564 56.400 0.174 0.000 0.804 198 E CB 0.051 29.592 29.700 -0.265 0.000 0.745 198 E HN 0.880 nan 8.360 nan 0.000 0.458 199 H N -1.512 117.883 119.070 0.542 0.000 2.771 199 H HA 0.667 5.221 4.556 -0.002 0.000 0.367 199 H C -0.961 174.474 175.328 0.178 0.000 1.172 199 H CA -0.825 55.429 56.048 0.343 0.000 1.186 199 H CB 1.941 31.780 29.762 0.128 0.000 1.790 199 H HN 0.122 nan 8.280 nan 0.000 0.556 200 A N 1.025 123.806 122.820 -0.065 0.000 2.322 200 A HA 0.747 5.066 4.320 -0.002 0.000 0.327 200 A C -0.540 176.991 177.584 -0.088 0.000 1.134 200 A CA -0.530 51.430 52.037 -0.128 0.000 0.831 200 A CB 0.964 19.705 19.000 -0.432 0.000 1.288 200 A HN 0.616 nan 8.150 nan 0.000 0.472 201 V N -2.209 117.656 119.914 -0.082 0.000 3.040 201 V HA 0.878 4.997 4.120 -0.002 0.000 0.312 201 V C -0.845 175.144 176.094 -0.176 0.000 1.115 201 V CA -0.705 61.475 62.300 -0.199 0.000 0.998 201 V CB 1.673 33.289 31.823 -0.345 0.000 1.042 201 V HN 0.871 nan 8.190 nan 0.000 0.433 202 I N 2.700 123.092 120.570 -0.297 0.000 2.447 202 I HA 0.946 5.115 4.170 -0.002 0.000 0.287 202 I C 0.194 175.977 176.117 -0.557 0.000 1.023 202 I CA 0.538 61.573 61.300 -0.441 0.000 1.083 202 I CB 0.610 38.199 38.000 -0.685 0.000 1.245 202 I HN 1.435 nan 8.210 nan 0.000 0.434 203 S N 5.233 120.689 115.700 -0.408 0.000 2.655 203 S HA 0.669 5.138 4.470 -0.002 0.000 0.266 203 S C -1.195 173.265 174.600 -0.233 0.000 1.149 203 S CA -0.992 57.000 58.200 -0.346 0.000 0.818 203 S CB 1.500 64.515 63.200 -0.309 0.000 1.130 203 S HN 0.406 nan 8.310 nan 0.000 0.476 204 M N 1.937 121.431 119.600 -0.176 0.000 2.146 204 M HA 0.497 4.976 4.480 -0.002 0.000 0.357 204 M C 0.033 176.273 176.300 -0.100 0.000 1.261 204 M CA 0.256 55.487 55.300 -0.116 0.000 1.106 204 M CB 0.593 33.145 32.600 -0.081 0.000 1.612 204 M HN 0.850 nan 8.290 nan 0.000 0.470 205 R N 2.686 123.138 120.500 -0.081 0.000 2.533 205 R HA 0.219 4.558 4.340 -0.002 0.000 0.288 205 R C -0.835 175.434 176.300 -0.052 0.000 1.039 205 R CA -0.215 55.846 56.100 -0.066 0.000 0.909 205 R CB 1.113 31.372 30.300 -0.068 0.000 1.195 205 R HN 0.774 nan 8.270 nan 0.000 0.438 206 D N 3.107 123.482 120.400 -0.043 0.000 2.882 206 D HA -0.202 4.437 4.640 -0.002 0.000 0.229 206 D C 0.633 176.914 176.300 -0.031 0.000 1.167 206 D CA 2.005 55.983 54.000 -0.035 0.000 0.759 206 D CB -0.836 39.942 40.800 -0.037 0.000 1.088 206 D HN 1.082 nan 8.370 nan 0.000 0.425 207 G N -0.963 107.818 108.800 -0.031 0.000 2.175 207 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.244 207 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.244 207 G C 0.114 175.000 174.900 -0.023 0.000 0.982 207 G CA 0.496 45.582 45.100 -0.023 0.000 0.641 207 G HN 0.392 nan 8.290 nan 0.000 0.527 208 K N -0.310 120.069 120.400 -0.035 0.000 2.422 208 K HA 0.595 4.914 4.320 -0.002 0.000 0.251 208 K C -0.701 175.866 176.600 -0.055 0.000 0.933 208 K CA -1.210 55.056 56.287 -0.035 0.000 0.798 208 K CB 2.667 35.143 32.500 -0.041 0.000 1.238 208 K HN 0.118 nan 8.250 nan 0.000 0.428 209 L N 2.022 123.216 121.223 -0.048 0.000 2.534 209 L HA 0.098 4.437 4.340 -0.002 0.000 0.271 209 L C -0.629 176.180 176.870 -0.102 0.000 1.178 209 L CA 1.234 56.018 54.840 -0.093 0.000 0.907 209 L CB 0.063 42.079 42.059 -0.072 0.000 1.164 209 L HN 0.573 nan 8.230 nan 0.000 0.482 210 T N 5.731 120.205 114.554 -0.133 0.000 2.881 210 T HA 0.412 4.761 4.350 -0.002 0.000 0.290 210 T C -0.814 173.839 174.700 -0.079 0.000 1.000 210 T CA -0.536 61.509 62.100 -0.091 0.000 0.978 210 T CB 1.444 70.263 68.868 -0.081 0.000 0.997 210 T HN 0.462 nan 8.240 nan 0.000 0.443 211 L N 4.186 125.428 121.223 0.032 0.000 2.290 211 L HA 0.692 5.031 4.340 -0.002 0.000 0.284 211 L C -0.803 176.143 176.870 0.126 0.000 1.078 211 L CA 0.222 55.119 54.840 0.095 0.000 0.815 211 L CB 0.109 42.327 42.059 0.265 0.000 1.162 211 L HN 0.682 nan 8.230 nan 0.000 0.435 212 M N 6.199 125.869 119.600 0.117 0.000 2.457 212 M HA 0.591 5.069 4.480 -0.002 0.000 0.300 212 M C -1.194 175.292 176.300 0.310 0.000 1.141 212 M CA -0.442 54.930 55.300 0.121 0.000 0.901 212 M CB 2.087 34.767 32.600 0.133 0.000 1.687 212 M HN 0.625 nan 8.290 nan 0.000 0.449 213 F N -0.929 119.075 119.950 0.090 0.000 2.715 213 F HA 0.860 5.386 4.527 -0.001 0.000 0.318 213 F C -1.243 174.416 175.800 -0.235 0.000 1.141 213 F CA -1.224 56.792 58.000 0.027 0.000 0.950 213 F CB 1.555 40.562 39.000 0.013 0.000 1.374 213 F HN 0.488 nan 8.300 nan 0.000 0.477 214 R N 1.424 121.825 120.500 -0.166 0.000 2.562 214 R HA 0.813 5.152 4.340 -0.002 0.000 0.298 214 R C -1.686 174.633 176.300 0.031 0.000 0.961 214 R CA -0.870 54.955 56.100 -0.458 0.000 0.881 214 R CB 2.038 31.653 30.300 -1.141 0.000 1.159 214 R HN 0.905 nan 8.270 nan 0.000 0.450 215 V N 0.422 120.350 119.914 0.023 0.000 2.823 215 V HA 0.978 5.097 4.120 -0.002 0.000 0.312 215 V C -0.301 175.905 176.094 0.186 0.000 1.072 215 V CA -0.524 61.871 62.300 0.158 0.000 0.937 215 V CB 1.744 33.638 31.823 0.119 0.000 1.013 215 V HN 0.848 nan 8.190 nan 0.000 0.430 216 G N 1.353 110.286 108.800 0.221 0.000 2.658 216 G HA2 0.624 4.583 3.960 -0.002 0.000 0.292 216 G HA3 0.624 4.583 3.960 -0.002 0.000 0.292 216 G C -1.662 173.265 174.900 0.045 0.000 1.320 216 G CA -0.941 44.311 45.100 0.253 0.000 0.933 216 G HN 1.069 nan 8.290 nan 0.000 0.476 217 N N 0.742 119.489 118.700 0.079 0.000 2.519 217 N HA 0.280 5.019 4.740 -0.002 0.000 0.286 217 N C -0.123 175.359 175.510 -0.048 0.000 1.079 217 N CA -0.539 52.504 53.050 -0.011 0.000 0.878 217 N CB 1.372 39.864 38.487 0.008 0.000 1.375 217 N HN 0.257 nan 8.380 nan 0.000 0.514 218 L N 2.965 124.097 121.223 -0.151 0.000 2.769 218 L HA 0.286 4.624 4.340 -0.002 0.000 0.240 218 L C 0.954 177.678 176.870 -0.242 0.000 1.163 218 L CA -0.328 54.347 54.840 -0.274 0.000 0.962 218 L CB -0.119 41.743 42.059 -0.327 0.000 1.258 218 L HN 0.426 nan 8.230 nan 0.000 0.513 219 R N 0.071 120.466 120.500 -0.175 0.000 2.905 219 R HA -0.042 4.297 4.340 -0.002 0.000 0.273 219 R C 0.295 176.477 176.300 -0.198 0.000 1.033 219 R CA -0.145 55.864 56.100 -0.152 0.000 1.182 219 R CB 0.332 30.572 30.300 -0.099 0.000 1.097 219 R HN 0.038 nan 8.270 nan 0.000 0.504 220 N N 0.183 118.783 118.700 -0.167 0.000 2.204 220 N HA -0.016 4.723 4.740 -0.002 0.000 0.219 220 N C -0.699 174.717 175.510 -0.157 0.000 1.151 220 N CA 0.004 52.944 53.050 -0.184 0.000 0.867 220 N CB 0.511 38.893 38.487 -0.175 0.000 1.043 220 N HN 0.536 nan 8.380 nan 0.000 0.516 221 S N 0.195 115.826 115.700 -0.114 0.000 2.564 221 S HA 0.174 4.643 4.470 -0.002 0.000 0.278 221 S C 0.173 174.707 174.600 -0.110 0.000 1.333 221 S CA -0.502 57.654 58.200 -0.073 0.000 1.048 221 S CB 0.850 64.036 63.200 -0.023 0.000 0.900 221 S HN 0.148 nan 8.310 nan 0.000 0.505 222 H N 2.031 121.112 119.070 0.018 0.000 2.928 222 H HA 0.072 4.627 4.556 -0.002 0.000 0.338 222 H C 0.118 175.469 175.328 0.038 0.000 1.047 222 H CA 0.511 56.583 56.048 0.041 0.000 1.435 222 H CB 0.331 30.134 29.762 0.067 0.000 1.428 222 H HN 0.574 nan 8.280 nan 0.000 0.590 223 M N 4.306 124.017 119.600 0.185 0.000 2.135 223 M HA 0.104 4.583 4.480 -0.002 0.000 0.345 223 M C -0.405 175.981 176.300 0.143 0.000 1.340 223 M CA -0.483 54.895 55.300 0.130 0.000 1.162 223 M CB 0.537 33.193 32.600 0.094 0.000 1.570 223 M HN 0.149 nan 8.290 nan 0.000 0.454 224 V N 3.380 123.361 119.914 0.112 0.000 2.607 224 V HA 0.157 4.276 4.120 -0.002 0.000 0.289 224 V C 0.758 176.899 176.094 0.078 0.000 1.053 224 V CA -0.156 62.198 62.300 0.090 0.000 0.996 224 V CB 1.541 33.406 31.823 0.070 0.000 0.995 224 V HN 1.095 nan 8.190 nan 0.000 0.476 225 S N 1.770 117.514 115.700 0.073 0.000 3.521 225 S HA -0.203 4.266 4.470 -0.002 0.000 0.362 225 S C 0.575 175.223 174.600 0.079 0.000 1.044 225 S CA 0.341 58.582 58.200 0.068 0.000 1.091 225 S CB -1.839 61.393 63.200 0.054 0.000 0.908 225 S HN 1.728 nan 8.310 nan 0.000 0.473 226 A N 0.766 123.643 122.820 0.095 0.000 2.545 226 A HA 0.405 4.724 4.320 -0.002 0.000 0.253 226 A C 0.508 178.152 177.584 0.101 0.000 1.074 226 A CA 0.782 52.878 52.037 0.099 0.000 0.760 226 A CB 0.083 19.149 19.000 0.109 0.000 1.005 226 A HN 0.866 nan 8.150 nan 0.000 0.506 227 Q N 1.602 121.464 119.800 0.104 0.000 2.345 227 Q HA 0.676 5.015 4.340 -0.002 0.000 0.275 227 Q C -1.718 174.361 176.000 0.133 0.000 1.063 227 Q CA -0.634 55.236 55.803 0.111 0.000 0.819 227 Q CB 1.864 30.660 28.738 0.097 0.000 1.356 227 Q HN 0.810 nan 8.270 nan 0.000 0.418 228 I N 2.494 123.154 120.570 0.150 0.000 2.530 228 I HA 0.767 4.936 4.170 -0.002 0.000 0.297 228 I C -1.148 175.073 176.117 0.175 0.000 1.011 228 I CA -0.360 61.057 61.300 0.196 0.000 1.107 228 I CB 1.745 39.887 38.000 0.237 0.000 1.285 228 I HN 0.927 nan 8.210 nan 0.000 0.436 229 R N 3.909 124.509 120.500 0.167 0.000 2.836 229 R HA 0.789 5.128 4.340 -0.002 0.000 0.269 229 R C -1.567 174.808 176.300 0.126 0.000 1.010 229 R CA -0.587 55.588 56.100 0.126 0.000 0.930 229 R CB 1.822 32.159 30.300 0.061 0.000 1.218 229 R HN 0.764 nan 8.270 nan 0.000 0.473 230 C N 1.283 120.634 119.300 0.084 0.000 2.608 230 C HA 0.577 5.036 4.460 -0.002 0.000 0.325 230 C C -1.540 173.433 174.990 -0.028 0.000 1.147 230 C CA -0.694 58.358 59.018 0.057 0.000 1.359 230 C CB 1.175 29.012 27.740 0.162 0.000 1.912 230 C HN 0.649 nan 8.230 nan 0.000 0.466 231 K N 4.608 124.979 120.400 -0.049 0.000 2.345 231 K HA 0.500 4.819 4.320 -0.002 0.000 0.255 231 K C -1.057 175.492 176.600 -0.084 0.000 0.934 231 K CA -0.626 55.613 56.287 -0.080 0.000 0.801 231 K CB 2.137 34.598 32.500 -0.065 0.000 1.137 231 K HN 0.668 nan 8.250 nan 0.000 0.424 232 L N 3.683 124.822 121.223 -0.140 0.000 2.278 232 L HA 0.254 4.593 4.340 -0.002 0.000 0.287 232 L C -1.088 175.741 176.870 -0.069 0.000 1.072 232 L CA -0.454 54.305 54.840 -0.134 0.000 0.819 232 L CB 0.250 42.114 42.059 -0.325 0.000 1.176 232 L HN 0.382 nan 8.230 nan 0.000 0.435 233 L N 6.611 127.837 121.223 0.005 0.000 2.264 233 L HA 0.550 4.889 4.340 -0.002 0.000 0.289 233 L C -0.257 176.650 176.870 0.062 0.000 1.044 233 L CA 0.079 54.927 54.840 0.013 0.000 0.807 233 L CB 0.992 43.059 42.059 0.013 0.000 1.192 233 L HN 0.680 nan 8.230 nan 0.000 0.425 234 K N 1.037 121.455 120.400 0.029 0.000 2.523 234 K HA 0.615 4.934 4.320 -0.002 0.000 0.257 234 K C -1.045 175.563 176.600 0.014 0.000 0.932 234 K CA -0.636 55.691 56.287 0.066 0.000 0.812 234 K CB 1.462 34.026 32.500 0.107 0.000 1.326 234 K HN 0.243 nan 8.250 nan 0.000 0.433 235 S N 2.329 118.054 115.700 0.042 0.000 2.531 235 S HA 0.244 4.713 4.470 -0.002 0.000 0.279 235 S C -0.295 174.364 174.600 0.098 0.000 1.305 235 S CA -0.577 57.630 58.200 0.012 0.000 1.058 235 S CB 0.071 63.381 63.200 0.184 0.000 0.899 235 S HN 0.722 nan 8.310 nan 0.000 0.493 236 R N 1.976 122.497 120.500 0.034 0.000 2.766 236 R HA 0.510 4.849 4.340 -0.002 0.000 0.270 236 R C -1.717 174.680 176.300 0.162 0.000 1.035 236 R CA -1.111 55.063 56.100 0.123 0.000 0.911 236 R CB 1.189 31.526 30.300 0.061 0.000 1.243 236 R HN 0.528 nan 8.270 nan 0.000 0.460 237 Q N 1.559 121.462 119.800 0.172 0.000 2.331 237 Q HA 0.292 4.631 4.340 -0.002 0.000 0.267 237 Q C -0.844 175.210 176.000 0.089 0.000 1.006 237 Q CA -0.676 55.225 55.803 0.163 0.000 0.818 237 Q CB 2.023 30.858 28.738 0.162 0.000 1.276 237 Q HN 0.753 nan 8.270 nan 0.000 0.450 238 T N 0.992 115.586 114.554 0.066 0.000 2.828 238 T HA 0.287 4.636 4.350 -0.002 0.000 0.290 238 T C -1.715 173.011 174.700 0.044 0.000 1.019 238 T CA -1.338 60.787 62.100 0.042 0.000 1.031 238 T CB 0.546 69.430 68.868 0.026 0.000 1.001 238 T HN 0.486 nan 8.240 nan 0.000 0.531 239 P HA -0.046 nan 4.420 nan 0.000 0.221 239 P C 0.792 178.110 177.300 0.030 0.000 1.145 239 P CA 0.971 64.091 63.100 0.032 0.000 0.795 239 P CB -0.007 31.709 31.700 0.027 0.000 0.775 240 E N -1.420 118.798 120.200 0.029 0.000 2.502 240 E HA 0.224 4.573 4.350 -0.002 0.000 0.194 240 E C 1.480 178.099 176.600 0.033 0.000 1.062 240 E CA 0.686 57.102 56.400 0.026 0.000 0.867 240 E CB -0.841 28.872 29.700 0.022 0.000 0.888 240 E HN 0.217 nan 8.360 nan 0.000 0.510 241 G N 1.175 110.000 108.800 0.042 0.000 2.157 241 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.248 241 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.248 241 G C 0.083 175.026 174.900 0.073 0.000 0.979 241 G CA 0.249 45.380 45.100 0.053 0.000 0.650 241 G HN 0.368 nan 8.290 nan 0.000 0.529 242 E N -0.137 120.105 120.200 0.070 0.000 2.344 242 E HA 0.427 4.776 4.350 -0.002 0.000 0.270 242 E C -0.331 176.357 176.600 0.147 0.000 1.021 242 E CA -0.944 55.508 56.400 0.087 0.000 0.887 242 E CB 0.148 29.875 29.700 0.045 0.000 0.997 242 E HN 0.207 nan 8.360 nan 0.000 0.429 243 F N 6.318 126.272 119.950 0.008 0.000 2.413 243 F HA 0.239 4.765 4.527 -0.002 0.000 0.359 243 F C -0.877 174.928 175.800 0.008 0.000 1.122 243 F CA -0.638 57.367 58.000 0.009 0.000 1.160 243 F CB 0.275 39.281 39.000 0.009 0.000 1.146 243 F HN 0.365 nan 8.300 nan 0.000 0.514 244 L N 9.979 130.899 121.223 -0.506 0.000 2.288 244 L HA 0.281 4.620 4.340 -0.002 0.000 0.283 244 L C -1.433 174.879 176.870 -0.930 0.000 1.072 244 L CA -1.653 52.859 54.840 -0.547 0.000 0.862 244 L CB 0.951 42.856 42.059 -0.257 0.000 1.245 244 L HN 0.494 nan 8.230 nan 0.000 0.432 245 P HA -0.118 nan 4.420 nan 0.000 0.222 245 P C 0.381 177.486 177.300 -0.326 0.000 1.147 245 P CA 0.912 63.529 63.100 -0.804 0.000 0.790 245 P CB 0.625 32.119 31.700 -0.344 0.000 0.780 246 L N -0.483 120.596 121.223 -0.241 0.000 2.367 246 L HA 0.334 4.673 4.340 -0.002 0.000 0.263 246 L C -1.008 175.799 176.870 -0.104 0.000 1.533 246 L CA -0.379 54.387 54.840 -0.123 0.000 0.761 246 L CB 0.568 42.582 42.059 -0.076 0.000 0.943 246 L HN -0.333 nan 8.230 nan 0.000 0.526 247 D N 1.136 121.470 120.400 -0.109 0.000 2.341 247 D HA 0.254 4.893 4.640 -0.002 0.000 0.245 247 D C -0.537 175.721 176.300 -0.070 0.000 1.106 247 D CA 0.415 54.360 54.000 -0.092 0.000 0.905 247 D CB 0.996 41.741 40.800 -0.091 0.000 1.202 247 D HN 0.382 nan 8.370 nan 0.000 0.426 248 Q N 2.081 121.838 119.800 -0.071 0.000 2.348 248 Q HA 0.453 4.792 4.340 -0.002 0.000 0.265 248 Q C -0.983 174.965 176.000 -0.086 0.000 0.998 248 Q CA -0.815 54.944 55.803 -0.073 0.000 0.831 248 Q CB 1.596 30.293 28.738 -0.069 0.000 1.251 248 Q HN 0.369 nan 8.270 nan 0.000 0.456 249 L N 1.665 122.824 121.223 -0.106 0.000 2.334 249 L HA 0.356 4.694 4.340 -0.002 0.000 0.276 249 L C 0.197 176.979 176.870 -0.146 0.000 1.014 249 L CA -0.875 53.891 54.840 -0.124 0.000 0.815 249 L CB 1.206 43.181 42.059 -0.141 0.000 1.268 249 L HN 0.353 nan 8.230 nan 0.000 0.428 250 E N 2.507 122.623 120.200 -0.140 0.000 2.384 250 E HA 0.282 4.631 4.350 -0.002 0.000 0.266 250 E C -0.895 175.608 176.600 -0.162 0.000 1.012 250 E CA 0.217 56.528 56.400 -0.148 0.000 0.901 250 E CB 0.819 30.419 29.700 -0.165 0.000 0.967 250 E HN 0.373 nan 8.360 nan 0.000 0.435 251 L N 3.159 124.280 121.223 -0.171 0.000 2.316 251 L HA 0.184 4.523 4.340 -0.002 0.000 0.280 251 L C 0.245 177.096 176.870 -0.031 0.000 1.006 251 L CA -0.911 53.760 54.840 -0.282 0.000 0.836 251 L CB 1.301 43.089 42.059 -0.451 0.000 1.221 251 L HN 0.279 nan 8.230 nan 0.000 0.418 252 D N 3.161 123.688 120.400 0.211 0.000 2.412 252 D HA 0.068 4.707 4.640 -0.002 0.000 0.257 252 D C 0.420 176.957 176.300 0.396 0.000 1.217 252 D CA 0.157 54.389 54.000 0.388 0.000 0.897 252 D CB 1.294 42.355 40.800 0.434 0.000 1.132 252 D HN 0.295 nan 8.370 nan 0.000 0.493 253 V N 1.691 121.785 119.914 0.301 0.000 2.915 253 V HA 0.644 4.763 4.120 -0.002 0.000 0.364 253 V C 1.029 177.225 176.094 0.171 0.000 1.354 253 V CA 0.144 62.581 62.300 0.227 0.000 1.213 253 V CB 0.286 32.237 31.823 0.213 0.000 1.268 253 V HN 0.672 nan 8.190 nan 0.000 0.557 254 G N 1.376 110.283 108.800 0.179 0.000 2.318 254 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.172 254 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.172 254 G C 0.426 175.367 174.900 0.068 0.000 1.002 254 G CA 0.219 45.373 45.100 0.090 0.000 0.697 254 G HN 0.954 nan 8.290 nan 0.000 0.483 255 F N 3.071 123.045 119.950 0.041 0.000 2.333 255 F HA 0.069 4.595 4.527 -0.001 0.000 0.300 255 F C 2.178 177.991 175.800 0.021 0.000 1.083 255 F CA 1.829 59.848 58.000 0.032 0.000 1.395 255 F CB -0.389 38.630 39.000 0.032 0.000 1.056 255 F HN 0.205 nan 8.300 nan 0.000 0.529 256 S N -0.503 114.639 115.700 -0.932 0.000 2.453 256 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 256 S C 1.555 175.960 174.600 -0.326 0.000 1.005 256 S CA 0.984 58.741 58.200 -0.738 0.000 0.949 256 S CB -0.911 61.979 63.200 -0.516 0.000 0.774 256 S HN 0.673 nan 8.310 nan 0.000 0.510 257 T N -4.018 110.415 114.554 -0.201 0.000 3.016 257 T HA 0.567 4.916 4.350 -0.002 0.000 0.271 257 T C 1.416 176.074 174.700 -0.070 0.000 0.968 257 T CA 0.483 62.513 62.100 -0.116 0.000 0.891 257 T CB 0.372 69.188 68.868 -0.086 0.000 1.149 257 T HN 0.915 nan 8.240 nan 0.000 0.524 258 G N 1.200 109.969 108.800 -0.051 0.000 2.176 258 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.253 258 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.253 258 G C 1.069 175.977 174.900 0.014 0.000 0.979 258 G CA 0.086 45.184 45.100 -0.004 0.000 0.641 258 G HN 1.150 nan 8.290 nan 0.000 0.530 259 A N 0.919 123.743 122.820 0.007 0.000 2.168 259 A HA 0.239 4.558 4.320 -0.002 0.000 0.215 259 A C 1.978 179.591 177.584 0.049 0.000 1.152 259 A CA 1.941 53.990 52.037 0.020 0.000 0.716 259 A CB -0.293 18.707 19.000 0.001 0.000 0.794 259 A HN 0.801 nan 8.150 nan 0.000 0.465 260 D N -0.347 120.099 120.400 0.076 0.000 2.371 260 D HA -0.082 4.557 4.640 -0.002 0.000 0.221 260 D C 0.005 176.365 176.300 0.100 0.000 0.986 260 D CA 0.379 54.441 54.000 0.105 0.000 0.899 260 D CB -0.226 40.663 40.800 0.149 0.000 0.902 260 D HN 0.317 nan 8.370 nan 0.000 0.530 261 Q N 0.982 120.833 119.800 0.084 0.000 2.456 261 Q HA 0.350 4.689 4.340 -0.002 0.000 0.234 261 Q C -0.049 176.008 176.000 0.096 0.000 1.061 261 Q CA -0.236 55.618 55.803 0.085 0.000 0.896 261 Q CB 1.732 30.511 28.738 0.069 0.000 1.233 261 Q HN 0.330 nan 8.270 nan 0.000 0.506 262 L N 2.263 123.553 121.223 0.112 0.000 2.357 262 L HA 0.403 4.742 4.340 -0.002 0.000 0.273 262 L C -0.065 176.927 176.870 0.204 0.000 1.080 262 L CA -0.782 54.133 54.840 0.125 0.000 0.803 262 L CB 0.508 42.626 42.059 0.098 0.000 1.174 262 L HN 0.407 nan 8.230 nan 0.000 0.443 263 F N 4.805 124.776 119.950 0.036 0.000 2.293 263 F HA 0.375 4.901 4.527 -0.001 0.000 0.370 263 F C -0.762 175.089 175.800 0.084 0.000 1.090 263 F CA -0.709 57.326 58.000 0.058 0.000 1.133 263 F CB 0.454 39.480 39.000 0.043 0.000 1.360 263 F HN 0.197 nan 8.300 nan 0.000 0.489 264 L N 8.605 129.770 121.223 -0.098 0.000 2.356 264 L HA 0.349 4.688 4.340 -0.002 0.000 0.264 264 L C -0.463 176.351 176.870 -0.094 0.000 1.029 264 L CA -0.169 54.613 54.840 -0.096 0.000 0.897 264 L CB 1.333 43.403 42.059 0.017 0.000 1.256 264 L HN 0.636 nan 8.230 nan 0.000 0.444 265 V N 2.355 122.157 119.914 -0.186 0.000 2.948 265 V HA 0.235 4.354 4.120 -0.002 0.000 0.234 265 V C 0.996 177.158 176.094 0.113 0.000 1.205 265 V CA 1.017 63.310 62.300 -0.011 0.000 1.234 265 V CB 1.320 33.121 31.823 -0.037 0.000 1.020 265 V HN 0.721 nan 8.190 nan 0.000 0.491 266 S N 1.382 117.121 115.700 0.065 0.000 2.713 266 S HA 0.655 5.124 4.470 -0.002 0.000 0.283 266 S C -2.784 171.820 174.600 0.007 0.000 1.161 266 S CA -1.383 56.854 58.200 0.062 0.000 0.999 266 S CB 0.780 64.010 63.200 0.049 0.000 1.039 266 S HN 0.341 nan 8.310 nan 0.000 0.548 267 P HA 0.310 nan 4.420 nan 0.000 0.269 267 P C -1.102 176.125 177.300 -0.122 0.000 1.209 267 P CA -0.049 63.051 63.100 0.001 0.000 0.776 267 P CB 0.292 31.985 31.700 -0.011 0.000 0.876 268 L N 1.703 122.844 121.223 -0.136 0.000 2.342 268 L HA 0.432 4.771 4.340 -0.002 0.000 0.271 268 L C 0.225 176.935 176.870 -0.267 0.000 1.008 268 L CA -0.587 54.145 54.840 -0.181 0.000 0.818 268 L CB 1.943 43.925 42.059 -0.128 0.000 1.296 268 L HN 0.187 nan 8.230 nan 0.000 0.427 269 T N 2.301 116.687 114.554 -0.280 0.000 2.747 269 T HA 0.305 4.654 4.350 -0.002 0.000 0.301 269 T C 0.196 174.713 174.700 -0.305 0.000 0.952 269 T CA -0.281 61.614 62.100 -0.342 0.000 0.983 269 T CB 0.111 68.829 68.868 -0.249 0.000 0.930 269 T HN 0.163 nan 8.240 nan 0.000 0.494 270 I N 2.712 123.003 120.570 -0.466 0.000 2.529 270 I HA 0.209 4.378 4.170 -0.002 0.000 0.284 270 I C 0.725 176.600 176.117 -0.403 0.000 1.082 270 I CA -1.026 59.975 61.300 -0.499 0.000 1.406 270 I CB -0.165 37.273 38.000 -0.937 0.000 1.405 270 I HN 0.819 nan 8.210 nan 0.000 0.548 271 C N 5.021 124.209 119.300 -0.186 0.000 2.408 271 C HA 0.552 5.011 4.460 -0.002 0.000 0.321 271 C C -0.020 175.001 174.990 0.052 0.000 1.245 271 C CA -0.644 58.332 59.018 -0.070 0.000 1.523 271 C CB 0.338 28.040 27.740 -0.064 0.000 2.178 271 C HN 0.983 nan 8.230 nan 0.000 0.488 272 H N 1.599 120.683 119.070 0.023 0.000 2.638 272 H HA 0.563 5.118 4.556 -0.002 0.000 0.303 272 H C -0.657 174.708 175.328 0.061 0.000 1.034 272 H CA -0.258 55.837 56.048 0.078 0.000 1.225 272 H CB 0.661 30.516 29.762 0.155 0.000 1.394 272 H HN 0.465 nan 8.280 nan 0.000 0.477 273 V N 6.590 126.312 119.914 -0.320 0.000 2.479 273 V HA 0.021 4.140 4.120 -0.002 0.000 0.281 273 V C 0.390 176.202 176.094 -0.470 0.000 1.031 273 V CA -0.244 61.884 62.300 -0.286 0.000 1.038 273 V CB 0.248 31.976 31.823 -0.158 0.000 0.981 273 V HN 0.638 nan 8.190 nan 0.000 0.478 274 I N 5.537 125.964 120.570 -0.240 0.000 2.379 274 I HA 0.334 4.503 4.170 -0.002 0.000 0.290 274 I C 0.240 176.369 176.117 0.021 0.000 1.063 274 I CA -0.662 60.589 61.300 -0.081 0.000 1.351 274 I CB 0.080 38.140 38.000 0.100 0.000 1.410 274 I HN 1.043 nan 8.210 nan 0.000 0.505 275 D N 4.280 124.692 120.400 0.021 0.000 2.837 275 D HA 0.603 5.242 4.640 -0.002 0.000 0.294 275 D C 1.067 177.251 176.300 -0.194 0.000 1.158 275 D CA -0.055 53.946 54.000 0.002 0.000 1.073 275 D CB 0.945 41.706 40.800 -0.064 0.000 1.419 275 D HN 0.297 nan 8.370 nan 0.000 0.584 276 A N -0.410 122.091 122.820 -0.531 0.000 1.972 276 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 276 A C 1.662 178.906 177.584 -0.567 0.000 1.169 276 A CA 1.445 52.796 52.037 -1.143 0.000 0.635 276 A CB -0.750 17.827 19.000 -0.705 0.000 0.810 276 A HN 0.534 nan 8.150 nan 0.000 0.446 277 K N 0.281 120.529 120.400 -0.253 0.000 2.366 277 K HA 0.053 4.372 4.320 -0.002 0.000 0.198 277 K C 0.870 177.466 176.600 -0.008 0.000 1.044 277 K CA 0.547 56.778 56.287 -0.093 0.000 0.973 277 K CB -0.160 32.327 32.500 -0.022 0.000 0.767 277 K HN 0.320 nan 8.250 nan 0.000 0.475 278 S N 2.275 117.995 115.700 0.034 0.000 2.549 278 S HA 0.102 4.571 4.470 -0.002 0.000 0.279 278 S C -1.662 173.008 174.600 0.116 0.000 1.321 278 S CA -1.625 56.680 58.200 0.175 0.000 1.054 278 S CB 0.786 64.179 63.200 0.321 0.000 0.899 278 S HN -0.031 nan 8.310 nan 0.000 0.497 279 P HA -0.003 nan 4.420 nan 0.000 0.231 279 P C 0.326 177.607 177.300 -0.032 0.000 1.158 279 P CA 0.775 63.819 63.100 -0.092 0.000 0.763 279 P CB -0.073 31.444 31.700 -0.305 0.000 0.805 280 F N -2.634 117.395 119.950 0.131 0.000 2.693 280 F HA 0.152 4.678 4.527 -0.002 0.000 0.303 280 F C 1.993 177.912 175.800 0.199 0.000 1.097 280 F CA -1.246 56.820 58.000 0.109 0.000 1.330 280 F CB -1.092 37.965 39.000 0.094 0.000 1.067 280 F HN -0.157 nan 8.300 nan 0.000 0.565 281 Y N 1.231 121.664 120.300 0.221 0.000 2.181 281 Y HA -0.290 4.259 4.550 -0.002 0.000 0.284 281 Y C 1.477 177.469 175.900 0.153 0.000 1.179 281 Y CA 1.953 60.145 58.100 0.154 0.000 1.179 281 Y CB -0.277 38.244 38.460 0.101 0.000 0.973 281 Y HN 0.011 nan 8.280 nan 0.000 0.519 282 D N -0.294 120.176 120.400 0.117 0.000 2.670 282 D HA 0.117 4.756 4.640 -0.002 0.000 0.255 282 D C -1.187 175.169 176.300 0.092 0.000 1.286 282 D CA -0.173 53.824 54.000 -0.006 0.000 0.830 282 D CB -0.546 40.234 40.800 -0.035 0.000 1.065 282 D HN 0.147 nan 8.370 nan 0.000 0.486 283 L N 1.645 122.977 121.223 0.182 0.000 2.278 283 L HA 0.408 4.747 4.340 -0.002 0.000 0.287 283 L C 0.064 177.051 176.870 0.194 0.000 1.072 283 L CA -0.083 54.866 54.840 0.182 0.000 0.819 283 L CB 0.765 42.924 42.059 0.168 0.000 1.176 283 L HN 0.052 nan 8.230 nan 0.000 0.435 284 S N 2.646 118.333 115.700 -0.022 0.000 2.718 284 S HA 0.326 4.795 4.470 -0.002 0.000 0.300 284 S C 0.679 174.749 174.600 -0.885 0.000 1.117 284 S CA -0.256 57.743 58.200 -0.335 0.000 1.002 284 S CB 1.352 64.422 63.200 -0.217 0.000 1.092 284 S HN 0.760 nan 8.310 nan 0.000 0.542 285 Q N 0.880 119.688 119.800 -1.652 0.000 2.124 285 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 285 Q C 2.269 177.887 176.000 -0.637 0.000 0.977 285 Q CA 1.746 56.636 55.803 -1.522 0.000 0.850 285 Q CB -0.202 27.517 28.738 -1.699 0.000 0.901 285 Q HN 0.821 nan 8.270 nan 0.000 0.429 286 R N 0.013 120.230 120.500 -0.472 0.000 2.062 286 R HA -0.072 4.267 4.340 -0.002 0.000 0.229 286 R C 2.315 178.512 176.300 -0.172 0.000 1.128 286 R CA 1.665 57.608 56.100 -0.262 0.000 0.960 286 R CB -0.864 29.313 30.300 -0.204 0.000 0.855 286 R HN 0.271 nan 8.270 nan 0.000 0.432 287 S N 0.551 116.161 115.700 -0.151 0.000 2.440 287 S HA -0.168 4.301 4.470 -0.002 0.000 0.238 287 S C 1.997 176.590 174.600 -0.012 0.000 1.010 287 S CA 1.219 59.386 58.200 -0.054 0.000 0.972 287 S CB -0.314 62.880 63.200 -0.009 0.000 0.774 287 S HN 0.426 nan 8.310 nan 0.000 0.501 288 M N 0.772 120.338 119.600 -0.056 0.000 2.319 288 M HA -0.025 4.454 4.480 -0.002 0.000 0.265 288 M C 2.192 178.483 176.300 -0.015 0.000 1.068 288 M CA 1.222 56.540 55.300 0.030 0.000 1.118 288 M CB -0.194 32.431 32.600 0.042 0.000 1.395 288 M HN 0.383 nan 8.290 nan 0.000 0.435 289 Q N -1.001 118.764 119.800 -0.057 0.000 2.364 289 Q HA -0.127 4.212 4.340 -0.002 0.000 0.207 289 Q C 1.677 177.655 176.000 -0.037 0.000 0.970 289 Q CA 1.830 57.600 55.803 -0.055 0.000 0.888 289 Q CB -0.090 28.608 28.738 -0.068 0.000 0.951 289 Q HN 0.633 nan 8.270 nan 0.000 0.469 290 T N -2.996 111.548 114.554 -0.016 0.000 3.018 290 T HA 0.082 4.431 4.350 -0.002 0.000 0.246 290 T C 0.531 175.247 174.700 0.028 0.000 1.026 290 T CA -0.355 61.746 62.100 0.002 0.000 1.081 290 T CB 0.152 69.024 68.868 0.006 0.000 0.970 290 T HN 0.029 nan 8.240 nan 0.000 0.475 291 E N 1.908 122.149 120.200 0.068 0.000 2.404 291 E HA 0.254 4.603 4.350 -0.002 0.000 0.261 291 E C -0.593 176.034 176.600 0.045 0.000 1.074 291 E CA 0.133 56.618 56.400 0.142 0.000 0.917 291 E CB 0.656 30.556 29.700 0.334 0.000 0.965 291 E HN 0.501 nan 8.360 nan 0.000 0.433 292 Q N 1.404 121.261 119.800 0.095 0.000 2.321 292 Q HA 0.470 4.809 4.340 -0.002 0.000 0.270 292 Q C -1.170 174.924 176.000 0.156 0.000 1.032 292 Q CA -0.563 55.243 55.803 0.006 0.000 0.784 292 Q CB 1.167 29.925 28.738 0.032 0.000 1.264 292 Q HN 0.447 nan 8.270 nan 0.000 0.448 293 F N -1.022 118.992 119.950 0.107 0.000 2.741 293 F HA 0.650 5.176 4.527 -0.002 0.000 0.313 293 F C -1.457 174.408 175.800 0.109 0.000 1.153 293 F CA -1.124 56.948 58.000 0.121 0.000 0.931 293 F CB 1.632 40.753 39.000 0.201 0.000 1.335 293 F HN 0.359 nan 8.300 nan 0.000 0.460 294 E N 1.523 121.961 120.200 0.396 0.000 2.281 294 E HA 0.531 4.880 4.350 -0.002 0.000 0.266 294 E C -1.939 174.817 176.600 0.260 0.000 0.893 294 E CA -0.821 55.735 56.400 0.260 0.000 0.798 294 E CB 2.359 32.122 29.700 0.105 0.000 1.245 294 E HN 0.682 nan 8.360 nan 0.000 0.410 295 V N 4.461 124.569 119.914 0.324 0.000 2.470 295 V HA 0.156 4.275 4.120 -0.002 0.000 0.276 295 V C 0.069 176.196 176.094 0.055 0.000 1.040 295 V CA -0.301 62.120 62.300 0.202 0.000 1.008 295 V CB 1.016 33.026 31.823 0.311 0.000 0.990 295 V HN 0.430 nan 8.190 nan 0.000 0.477 296 V N 6.231 126.132 119.914 -0.020 0.000 2.435 296 V HA 0.440 4.559 4.120 -0.002 0.000 0.290 296 V C -0.032 175.988 176.094 -0.124 0.000 1.030 296 V CA -0.508 61.730 62.300 -0.104 0.000 0.881 296 V CB 1.941 33.714 31.823 -0.083 0.000 0.983 296 V HN 0.608 nan 8.190 nan 0.000 0.445 297 V N 5.548 125.319 119.914 -0.239 0.000 2.459 297 V HA 0.539 4.658 4.120 -0.002 0.000 0.295 297 V C -0.229 175.787 176.094 -0.130 0.000 1.029 297 V CA -0.424 61.758 62.300 -0.196 0.000 0.874 297 V CB 1.912 33.492 31.823 -0.405 0.000 0.985 297 V HN 0.667 nan 8.190 nan 0.000 0.438 298 I N 5.514 126.107 120.570 0.038 0.000 2.447 298 I HA 0.544 4.713 4.170 -0.002 0.000 0.287 298 I C -0.646 175.586 176.117 0.192 0.000 1.023 298 I CA -0.710 60.642 61.300 0.087 0.000 1.083 298 I CB 1.329 39.358 38.000 0.048 0.000 1.245 298 I HN 0.584 nan 8.210 nan 0.000 0.434 299 L N 5.416 126.793 121.223 0.256 0.000 2.349 299 L HA 0.678 5.017 4.340 -0.002 0.000 0.278 299 L C -0.272 176.697 176.870 0.165 0.000 0.996 299 L CA 0.145 55.135 54.840 0.250 0.000 0.825 299 L CB 1.460 43.716 42.059 0.328 0.000 1.243 299 L HN 0.748 nan 8.230 nan 0.000 0.412 300 E N 3.210 123.485 120.200 0.125 0.000 2.238 300 E HA 0.840 5.189 4.350 -0.002 0.000 0.267 300 E C -0.661 175.989 176.600 0.083 0.000 0.887 300 E CA -0.870 55.585 56.400 0.092 0.000 0.769 300 E CB 2.229 31.974 29.700 0.076 0.000 1.187 300 E HN 0.838 nan 8.360 nan 0.000 0.416 301 G N 1.259 110.100 108.800 0.069 0.000 2.550 301 G HA2 0.504 4.463 3.960 -0.002 0.000 0.293 301 G HA3 0.504 4.463 3.960 -0.002 0.000 0.293 301 G C -1.494 173.438 174.900 0.054 0.000 1.402 301 G CA -0.763 44.376 45.100 0.065 0.000 0.784 301 G HN 0.388 nan 8.290 nan 0.000 0.482 302 I N 1.286 121.889 120.570 0.055 0.000 2.339 302 I HA 0.330 4.499 4.170 -0.002 0.000 0.290 302 I C 0.631 176.777 176.117 0.048 0.000 0.994 302 I CA -1.050 60.278 61.300 0.046 0.000 1.191 302 I CB 1.899 39.925 38.000 0.043 0.000 1.343 302 I HN 0.381 nan 8.210 nan 0.000 0.458 303 V N 4.925 124.861 119.914 0.037 0.000 2.421 303 V HA 0.094 4.213 4.120 -0.002 0.000 0.271 303 V C 1.108 177.225 176.094 0.038 0.000 1.031 303 V CA 0.180 62.500 62.300 0.034 0.000 1.032 303 V CB 0.885 32.718 31.823 0.018 0.000 1.009 303 V HN 0.990 nan 8.190 nan 0.000 0.477 304 E N 3.606 123.838 120.200 0.054 0.000 2.058 304 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 304 E C 1.854 178.477 176.600 0.039 0.000 0.997 304 E CA 2.069 58.502 56.400 0.056 0.000 0.801 304 E CB -0.169 29.582 29.700 0.085 0.000 0.746 304 E HN 0.986 nan 8.360 nan 0.000 0.450 305 T N -0.588 113.985 114.554 0.032 0.000 2.693 305 T HA -0.281 4.068 4.350 -0.002 0.000 0.263 305 T C 1.788 176.497 174.700 0.014 0.000 1.046 305 T CA 2.414 64.525 62.100 0.018 0.000 1.160 305 T CB -0.442 68.430 68.868 0.006 0.000 0.853 305 T HN 0.513 nan 8.240 nan 0.000 0.462 306 T N -3.317 111.246 114.554 0.015 0.000 3.058 306 T HA 0.481 4.830 4.350 -0.002 0.000 0.278 306 T C 1.567 176.276 174.700 0.015 0.000 0.974 306 T CA 0.847 62.954 62.100 0.012 0.000 0.893 306 T CB 0.551 69.424 68.868 0.008 0.000 1.138 306 T HN 0.612 nan 8.240 nan 0.000 0.529 307 G N 1.656 110.468 108.800 0.020 0.000 2.168 307 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.263 307 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.263 307 G C -0.085 174.827 174.900 0.020 0.000 0.977 307 G CA 0.569 45.681 45.100 0.021 0.000 0.659 307 G HN 0.646 nan 8.290 nan 0.000 0.533 308 M N 1.758 121.369 119.600 0.019 0.000 2.211 308 M HA 0.509 4.988 4.480 -0.002 0.000 0.356 308 M C 0.658 176.972 176.300 0.023 0.000 1.216 308 M CA 0.376 55.687 55.300 0.018 0.000 1.134 308 M CB 0.994 33.602 32.600 0.014 0.000 1.564 308 M HN 0.050 nan 8.290 nan 0.000 0.463 309 T N 4.583 119.151 114.554 0.023 0.000 2.729 309 T HA 0.444 4.793 4.350 -0.002 0.000 0.296 309 T C -0.447 174.270 174.700 0.029 0.000 0.928 309 T CA -0.630 61.487 62.100 0.029 0.000 1.045 309 T CB -0.475 68.410 68.868 0.028 0.000 0.902 309 T HN 0.828 nan 8.240 nan 0.000 0.500 310 C N 3.237 122.557 119.300 0.034 0.000 2.470 310 C HA 0.821 5.280 4.460 -0.002 0.000 0.341 310 C C -0.427 174.593 174.990 0.050 0.000 1.190 310 C CA -1.045 57.995 59.018 0.036 0.000 1.904 310 C CB 0.868 28.627 27.740 0.031 0.000 2.354 310 C HN 0.840 nan 8.230 nan 0.000 0.509 311 Q N 0.908 120.741 119.800 0.054 0.000 2.304 311 Q HA 0.657 4.996 4.340 -0.002 0.000 0.270 311 Q C -0.952 175.103 176.000 0.093 0.000 1.035 311 Q CA -0.226 55.621 55.803 0.073 0.000 0.781 311 Q CB 1.987 30.759 28.738 0.056 0.000 1.261 311 Q HN 1.144 nan 8.270 nan 0.000 0.444 312 A N 3.883 126.795 122.820 0.154 0.000 2.355 312 A HA 0.874 5.193 4.320 -0.002 0.000 0.324 312 A C -1.035 176.711 177.584 0.270 0.000 1.117 312 A CA -0.649 51.523 52.037 0.225 0.000 0.785 312 A CB 1.393 20.558 19.000 0.276 0.000 1.254 312 A HN 0.834 nan 8.150 nan 0.000 0.453 313 R N -0.237 120.341 120.500 0.130 0.000 2.837 313 R HA 0.827 5.166 4.340 -0.002 0.000 0.271 313 R C -0.771 175.239 176.300 -0.484 0.000 0.993 313 R CA -0.592 55.414 56.100 -0.157 0.000 0.931 313 R CB 2.418 32.651 30.300 -0.112 0.000 1.206 313 R HN 0.752 nan 8.270 nan 0.000 0.474 314 T N -0.866 113.200 114.554 -0.812 0.000 2.754 314 T HA 0.503 4.852 4.350 -0.002 0.000 0.296 314 T C -1.611 172.698 174.700 -0.652 0.000 1.205 314 T CA -0.511 61.130 62.100 -0.764 0.000 1.009 314 T CB 1.804 70.023 68.868 -1.081 0.000 1.368 314 T HN 0.464 nan 8.240 nan 0.000 0.509 315 S N 0.362 115.666 115.700 -0.660 0.000 2.540 315 S HA 0.732 5.201 4.470 -0.002 0.000 0.275 315 S C -2.163 172.039 174.600 -0.663 0.000 1.123 315 S CA -0.534 57.362 58.200 -0.507 0.000 0.907 315 S CB 0.879 63.926 63.200 -0.254 0.000 1.081 315 S HN 0.582 nan 8.310 nan 0.000 0.476 316 Y N 2.500 122.770 120.300 -0.050 0.000 2.326 316 Y HA 0.388 4.937 4.550 -0.002 0.000 0.331 316 Y C 1.109 177.046 175.900 0.062 0.000 0.962 316 Y CA -0.842 57.275 58.100 0.029 0.000 1.167 316 Y CB 1.610 40.114 38.460 0.073 0.000 1.148 316 Y HN 0.739 nan 8.280 nan 0.000 0.463 317 T N -1.784 112.846 114.554 0.126 0.000 2.788 317 T HA 0.031 4.380 4.350 -0.002 0.000 0.287 317 T C 1.299 175.926 174.700 -0.122 0.000 1.007 317 T CA -0.572 61.526 62.100 -0.002 0.000 1.005 317 T CB 1.031 69.874 68.868 -0.042 0.000 1.012 317 T HN 0.739 nan 8.240 nan 0.000 0.530 318 E N 1.579 121.472 120.200 -0.511 0.000 2.147 318 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 318 E C 1.190 177.649 176.600 -0.235 0.000 1.005 318 E CA 1.991 57.946 56.400 -0.741 0.000 0.810 318 E CB -0.692 28.480 29.700 -0.879 0.000 0.736 318 E HN 0.888 nan 8.360 nan 0.000 0.460 319 D N 0.860 121.176 120.400 -0.139 0.000 2.349 319 D HA -0.092 4.547 4.640 -0.002 0.000 0.224 319 D C 0.651 176.943 176.300 -0.013 0.000 1.029 319 D CA 0.351 54.311 54.000 -0.067 0.000 0.879 319 D CB -0.258 40.511 40.800 -0.051 0.000 0.906 319 D HN 0.466 nan 8.370 nan 0.000 0.528 320 E N -0.014 120.223 120.200 0.061 0.000 2.501 320 E HA 0.196 4.545 4.350 -0.002 0.000 0.200 320 E C -0.370 176.328 176.600 0.163 0.000 1.016 320 E CA -0.188 56.334 56.400 0.204 0.000 0.921 320 E CB 1.488 31.400 29.700 0.353 0.000 1.034 320 E HN 0.032 nan 8.360 nan 0.000 0.468 321 V N 2.449 122.399 119.914 0.060 0.000 2.384 321 V HA 0.283 4.402 4.120 -0.002 0.000 0.287 321 V C -0.398 175.663 176.094 -0.054 0.000 1.020 321 V CA -0.630 61.685 62.300 0.025 0.000 0.850 321 V CB 1.255 33.157 31.823 0.132 0.000 0.987 321 V HN 0.194 nan 8.190 nan 0.000 0.436 322 L N 4.738 125.859 121.223 -0.169 0.000 2.277 322 L HA 0.419 4.758 4.340 -0.002 0.000 0.284 322 L C -0.102 176.697 176.870 -0.119 0.000 1.028 322 L CA -0.237 54.432 54.840 -0.285 0.000 0.835 322 L CB 0.914 42.494 42.059 -0.797 0.000 1.215 322 L HN 0.642 nan 8.230 nan 0.000 0.425 323 W N 4.337 125.566 121.300 -0.118 0.000 2.181 323 W HA 0.185 4.844 4.660 -0.002 0.000 0.335 323 W C 1.057 177.593 176.519 0.028 0.000 1.310 323 W CA 1.238 58.550 57.345 -0.055 0.000 1.226 323 W CB 1.224 30.650 29.460 -0.057 0.000 1.155 323 W HN 0.798 nan 8.180 nan 0.000 0.565 324 G N 3.121 111.779 108.800 -0.236 0.000 2.203 324 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.263 324 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.263 324 G C 0.099 174.934 174.900 -0.108 0.000 1.012 324 G CA 0.295 45.349 45.100 -0.077 0.000 0.749 324 G HN 0.795 nan 8.290 nan 0.000 0.512 325 H N -0.880 118.002 119.070 -0.313 0.000 2.533 325 H HA 0.649 5.204 4.556 -0.002 0.000 0.343 325 H C 0.283 175.284 175.328 -0.546 0.000 1.160 325 H CA -0.706 55.089 56.048 -0.422 0.000 1.218 325 H CB 1.667 31.208 29.762 -0.368 0.000 1.566 325 H HN 0.249 nan 8.280 nan 0.000 0.522 326 R N 1.821 121.929 120.500 -0.653 0.000 2.628 326 R HA 0.241 4.580 4.340 -0.002 0.000 0.288 326 R C -1.294 174.623 176.300 -0.639 0.000 0.980 326 R CA -0.680 55.007 56.100 -0.689 0.000 0.891 326 R CB 1.306 31.042 30.300 -0.941 0.000 1.188 326 R HN 0.355 nan 8.270 nan 0.000 0.450 327 F N 3.422 123.247 119.950 -0.208 0.000 2.484 327 F HA 0.196 4.721 4.527 -0.002 0.000 0.360 327 F C 0.415 176.235 175.800 0.034 0.000 1.101 327 F CA 0.309 58.285 58.000 -0.041 0.000 1.251 327 F CB 0.472 39.449 39.000 -0.039 0.000 1.132 327 F HN 0.383 nan 8.300 nan 0.000 0.570 328 F N 3.966 124.151 119.950 0.392 0.000 2.490 328 F HA 0.173 4.699 4.527 -0.002 0.000 0.336 328 F C -1.489 174.415 175.800 0.173 0.000 1.178 328 F CA -1.455 56.729 58.000 0.308 0.000 1.301 328 F CB -0.153 38.980 39.000 0.222 0.000 1.175 328 F HN 0.255 nan 8.300 nan 0.000 0.593 329 P HA 0.081 nan 4.420 nan 0.000 0.279 329 P C 0.090 177.457 177.300 0.111 0.000 1.239 329 P CA -0.142 63.046 63.100 0.146 0.000 0.789 329 P CB 1.582 33.353 31.700 0.118 0.000 0.933 330 V N -0.218 119.708 119.914 0.019 0.000 3.528 330 V HA 0.204 4.323 4.120 -0.002 0.000 0.294 330 V C 0.651 176.727 176.094 -0.030 0.000 1.404 330 V CA 0.015 62.300 62.300 -0.025 0.000 1.065 330 V CB -0.133 31.622 31.823 -0.113 0.000 0.904 330 V HN 0.201 nan 8.190 nan 0.000 0.435 331 I N 2.083 122.654 120.570 0.000 0.000 2.404 331 I HA 0.829 4.998 4.170 -0.002 0.000 0.293 331 I C 0.282 176.451 176.117 0.086 0.000 0.992 331 I CA 0.158 61.488 61.300 0.050 0.000 1.149 331 I CB 1.068 39.095 38.000 0.045 0.000 1.315 331 I HN 0.639 nan 8.210 nan 0.000 0.446 332 S N 4.522 120.282 115.700 0.101 0.000 2.599 332 S HA 0.803 5.272 4.470 -0.002 0.000 0.287 332 S C -1.036 173.554 174.600 -0.016 0.000 1.105 332 S CA -0.780 57.453 58.200 0.055 0.000 0.899 332 S CB 1.813 65.015 63.200 0.004 0.000 1.100 332 S HN 0.645 nan 8.310 nan 0.000 0.482 333 L N 1.257 122.404 121.223 -0.128 0.000 2.281 333 L HA 0.587 4.926 4.340 -0.002 0.000 0.285 333 L C -0.340 176.302 176.870 -0.380 0.000 1.074 333 L CA 0.520 55.120 54.840 -0.400 0.000 0.817 333 L CB 0.144 41.959 42.059 -0.406 0.000 1.168 333 L HN 0.935 nan 8.230 nan 0.000 0.434 334 E N 3.636 123.484 120.200 -0.587 0.000 2.361 334 E HA 0.268 4.617 4.350 -0.002 0.000 0.270 334 E C -1.015 175.089 176.600 -0.826 0.000 0.911 334 E CA -0.442 55.610 56.400 -0.580 0.000 0.818 334 E CB 0.780 30.163 29.700 -0.528 0.000 1.332 334 E HN 0.691 nan 8.360 nan 0.000 0.402 335 E N 1.686 121.619 120.200 -0.446 0.000 2.273 335 E HA -0.291 4.058 4.350 -0.002 0.000 0.177 335 E C 0.638 177.116 176.600 -0.202 0.000 1.511 335 E CA 0.593 56.838 56.400 -0.258 0.000 0.675 335 E CB -1.844 27.805 29.700 -0.085 0.000 1.094 335 E HN 0.972 nan 8.360 nan 0.000 0.348 336 G N -0.059 108.617 108.800 -0.207 0.000 2.159 336 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.256 336 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.256 336 G C 0.037 174.997 174.900 0.099 0.000 0.977 336 G CA 0.489 45.576 45.100 -0.022 0.000 0.652 336 G HN 1.099 nan 8.290 nan 0.000 0.531 337 F N -2.744 117.137 119.950 -0.115 0.000 2.713 337 F HA 0.797 5.323 4.527 -0.002 0.000 0.311 337 F C -1.008 174.697 175.800 -0.158 0.000 1.141 337 F CA -2.911 55.057 58.000 -0.054 0.000 0.939 337 F CB 0.677 39.681 39.000 0.007 0.000 1.325 337 F HN -0.082 nan 8.300 nan 0.000 0.453 338 F N 2.042 122.091 119.950 0.166 0.000 2.404 338 F HA 0.534 5.060 4.527 -0.002 0.000 0.354 338 F C 0.130 176.064 175.800 0.225 0.000 1.122 338 F CA -0.506 57.567 58.000 0.122 0.000 1.080 338 F CB 1.805 40.971 39.000 0.277 0.000 1.131 338 F HN 0.505 nan 8.300 nan 0.000 0.471 339 K N 2.705 123.263 120.400 0.262 0.000 2.159 339 K HA 0.674 4.993 4.320 -0.002 0.000 0.266 339 K C -1.416 175.280 176.600 0.159 0.000 0.975 339 K CA -0.571 55.891 56.287 0.291 0.000 0.865 339 K CB 1.323 33.993 32.500 0.284 0.000 1.087 339 K HN 0.448 nan 8.250 nan 0.000 0.446 340 V N 3.816 123.788 119.914 0.098 0.000 2.347 340 V HA 0.111 4.229 4.120 -0.002 0.000 0.280 340 V C -0.553 175.527 176.094 -0.023 0.000 1.021 340 V CA -0.724 61.542 62.300 -0.056 0.000 0.847 340 V CB 1.274 32.966 31.823 -0.219 0.000 0.990 340 V HN 0.781 nan 8.190 nan 0.000 0.444 341 D N 3.648 124.019 120.400 -0.049 0.000 2.468 341 D HA 0.196 4.835 4.640 -0.002 0.000 0.218 341 D C 0.575 176.882 176.300 0.013 0.000 1.155 341 D CA -0.200 53.823 54.000 0.038 0.000 0.924 341 D CB 0.512 41.338 40.800 0.043 0.000 1.029 341 D HN 0.511 nan 8.370 nan 0.000 0.515 342 Y N 1.274 121.654 120.300 0.133 0.000 2.497 342 Y HA -0.182 4.367 4.550 -0.002 0.000 0.292 342 Y C 2.645 178.639 175.900 0.157 0.000 1.137 342 Y CA 1.031 59.220 58.100 0.149 0.000 1.285 342 Y CB -0.154 38.349 38.460 0.071 0.000 0.991 342 Y HN 0.423 nan 8.280 nan 0.000 0.556 343 S N -0.483 115.363 115.700 0.244 0.000 2.440 343 S HA -0.200 4.269 4.470 -0.002 0.000 0.238 343 S C 1.539 176.241 174.600 0.169 0.000 1.010 343 S CA 1.148 59.458 58.200 0.182 0.000 0.972 343 S CB -0.152 63.114 63.200 0.108 0.000 0.774 343 S HN 0.421 nan 8.310 nan 0.000 0.501 344 Q N -0.584 119.302 119.800 0.144 0.000 2.319 344 Q HA 0.310 4.649 4.340 -0.002 0.000 0.202 344 Q C 1.098 177.229 176.000 0.218 0.000 0.896 344 Q CA -0.157 55.723 55.803 0.128 0.000 0.942 344 Q CB -0.355 28.417 28.738 0.057 0.000 1.083 344 Q HN 0.689 nan 8.270 nan 0.000 0.510 345 F N 1.369 121.356 119.950 0.061 0.000 2.091 345 F HA -0.251 4.275 4.527 -0.002 0.000 0.299 345 F C 1.897 177.681 175.800 -0.028 0.000 1.103 345 F CA 1.777 59.737 58.000 -0.066 0.000 1.228 345 F CB 0.251 39.157 39.000 -0.156 0.000 0.984 345 F HN 0.253 nan 8.300 nan 0.000 0.477 346 H N -0.658 118.690 119.070 0.463 0.000 2.553 346 H HA 0.377 4.932 4.556 -0.002 0.000 0.265 346 H C 0.770 176.368 175.328 0.450 0.000 0.964 346 H CA 0.505 56.819 56.048 0.443 0.000 1.156 346 H CB -0.512 29.472 29.762 0.371 0.000 1.411 346 H HN 0.178 nan 8.280 nan 0.000 0.558 347 A N 1.919 125.051 122.820 0.519 0.000 2.401 347 A HA 0.411 4.729 4.320 -0.002 0.000 0.259 347 A C 0.768 178.739 177.584 0.645 0.000 1.103 347 A CA -0.007 52.347 52.037 0.527 0.000 0.789 347 A CB 0.200 19.413 19.000 0.353 0.000 1.035 347 A HN 0.336 nan 8.150 nan 0.000 0.491 348 T N -0.756 114.105 114.554 0.512 0.000 2.887 348 T HA 0.833 5.182 4.350 -0.002 0.000 0.292 348 T C -0.521 174.368 174.700 0.316 0.000 1.087 348 T CA -0.560 61.676 62.100 0.228 0.000 1.009 348 T CB 1.309 70.164 68.868 -0.023 0.000 1.203 348 T HN 1.298 nan 8.240 nan 0.000 0.518 349 F N -1.487 118.336 119.950 -0.212 0.000 2.626 349 F HA 0.776 5.302 4.527 -0.002 0.000 0.311 349 F C -0.725 174.779 175.800 -0.493 0.000 1.088 349 F CA -1.384 56.447 58.000 -0.282 0.000 0.949 349 F CB 1.149 39.939 39.000 -0.350 0.000 1.322 349 F HN 0.601 nan 8.300 nan 0.000 0.461 350 E N 1.864 121.774 120.200 -0.485 0.000 2.338 350 E HA 0.503 4.852 4.350 -0.002 0.000 0.272 350 E C -0.763 175.662 176.600 -0.291 0.000 1.029 350 E CA -0.847 55.211 56.400 -0.570 0.000 0.872 350 E CB 1.928 31.400 29.700 -0.379 0.000 1.015 350 E HN 0.619 nan 8.360 nan 0.000 0.417 351 V N 0.050 119.766 119.914 -0.330 0.000 2.876 351 V HA 0.502 4.621 4.120 -0.002 0.000 0.312 351 V C -2.708 173.311 176.094 -0.126 0.000 1.085 351 V CA -3.105 59.076 62.300 -0.198 0.000 0.945 351 V CB 1.483 33.140 31.823 -0.277 0.000 1.017 351 V HN 0.443 nan 8.190 nan 0.000 0.428 352 P HA 0.381 nan 4.420 nan 0.000 0.262 352 P C -0.490 176.793 177.300 -0.028 0.000 1.199 352 P CA 0.680 63.761 63.100 -0.031 0.000 0.763 352 P CB 0.369 32.061 31.700 -0.013 0.000 0.790 353 T N 4.301 118.859 114.554 0.007 0.000 3.032 353 T HA 0.372 4.721 4.350 -0.002 0.000 0.312 353 T C -2.615 172.159 174.700 0.123 0.000 1.078 353 T CA -1.305 60.813 62.100 0.031 0.000 1.028 353 T CB 1.128 69.981 68.868 -0.025 0.000 1.091 353 T HN 0.101 nan 8.240 nan 0.000 0.457 354 P HA 0.130 nan 4.420 nan 0.000 0.266 354 P C -1.772 175.646 177.300 0.197 0.000 1.193 354 P CA -0.985 62.206 63.100 0.152 0.000 0.770 354 P CB 0.352 32.205 31.700 0.255 0.000 0.836 355 P HA -0.024 nan 4.420 nan 0.000 0.240 355 P C -0.304 176.825 177.300 -0.285 0.000 1.190 355 P CA 0.744 63.665 63.100 -0.298 0.000 0.781 355 P CB 0.195 31.589 31.700 -0.510 0.000 0.931 356 Y N 0.871 121.219 120.300 0.080 0.000 2.316 356 Y HA 0.251 4.800 4.550 -0.002 0.000 0.324 356 Y C 1.817 177.800 175.900 0.139 0.000 1.267 356 Y CA -0.737 57.385 58.100 0.036 0.000 1.311 356 Y CB 0.390 38.867 38.460 0.028 0.000 1.267 356 Y HN -0.137 nan 8.280 nan 0.000 0.516 357 S N -0.352 115.486 115.700 0.230 0.000 2.614 357 S HA 0.124 4.593 4.470 -0.002 0.000 0.265 357 S C 0.814 175.478 174.600 0.106 0.000 1.303 357 S CA -0.742 57.567 58.200 0.182 0.000 1.000 357 S CB 1.032 64.266 63.200 0.058 0.000 0.935 357 S HN 0.503 nan 8.310 nan 0.000 0.551 358 V N 1.806 121.758 119.914 0.064 0.000 2.358 358 V HA -0.120 3.999 4.120 -0.002 0.000 0.246 358 V C 2.736 178.750 176.094 -0.132 0.000 1.047 358 V CA 2.113 64.437 62.300 0.040 0.000 1.035 358 V CB -1.007 30.916 31.823 0.167 0.000 0.658 358 V HN 1.007 nan 8.190 nan 0.000 0.452 359 K N 0.188 120.255 120.400 -0.555 0.000 2.032 359 K HA -0.247 4.072 4.320 -0.002 0.000 0.209 359 K C 2.126 178.564 176.600 -0.269 0.000 1.048 359 K CA 2.041 57.858 56.287 -0.783 0.000 0.927 359 K CB -0.106 31.764 32.500 -1.050 0.000 0.712 359 K HN 0.594 nan 8.250 nan 0.000 0.441 360 E N 0.315 120.418 120.200 -0.161 0.000 2.051 360 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 360 E C 2.251 178.776 176.600 -0.126 0.000 0.991 360 E CA 1.256 57.599 56.400 -0.095 0.000 0.799 360 E CB -0.027 29.671 29.700 -0.004 0.000 0.748 360 E HN 0.368 nan 8.360 nan 0.000 0.449 361 Q N 0.616 120.365 119.800 -0.084 0.000 2.152 361 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 361 Q C 2.003 177.965 176.000 -0.065 0.000 0.985 361 Q CA 1.529 57.280 55.803 -0.087 0.000 0.863 361 Q CB -0.001 28.743 28.738 0.011 0.000 0.904 361 Q HN 0.275 nan 8.270 nan 0.000 0.422 362 E N 0.302 120.481 120.200 -0.035 0.000 2.016 362 E HA -0.178 4.171 4.350 -0.002 0.000 0.190 362 E C 1.798 178.386 176.600 -0.021 0.000 0.985 362 E CA 0.890 57.294 56.400 0.006 0.000 0.802 362 E CB 0.138 29.886 29.700 0.079 0.000 0.762 362 E HN 0.281 nan 8.360 nan 0.000 0.448 363 E N 0.197 120.371 120.200 -0.042 0.000 2.086 363 E HA -0.260 4.089 4.350 -0.002 0.000 0.205 363 E C 1.910 178.474 176.600 -0.061 0.000 1.027 363 E CA 1.710 58.083 56.400 -0.045 0.000 0.830 363 E CB -0.153 29.513 29.700 -0.057 0.000 0.751 363 E HN 0.308 nan 8.360 nan 0.000 0.456 364 M N -0.083 119.455 119.600 -0.104 0.000 2.686 364 M HA -0.078 4.401 4.480 -0.002 0.000 0.246 364 M C 1.501 177.747 176.300 -0.089 0.000 1.096 364 M CA 0.533 55.758 55.300 -0.125 0.000 1.076 364 M CB 0.193 32.654 32.600 -0.231 0.000 1.504 364 M HN 0.092 nan 8.290 nan 0.000 0.524 365 L N -0.977 120.209 121.223 -0.062 0.000 2.357 365 L HA 0.071 4.410 4.340 -0.002 0.000 0.211 365 L C 1.706 178.562 176.870 -0.023 0.000 1.075 365 L CA 0.671 55.488 54.840 -0.038 0.000 0.830 365 L CB 0.093 42.138 42.059 -0.024 0.000 0.996 365 L HN 0.183 nan 8.230 nan 0.000 0.467 366 L N -1.149 120.063 121.223 -0.018 0.000 2.599 366 L HA 0.024 4.363 4.340 -0.002 0.000 0.230 366 L C 1.786 178.647 176.870 -0.014 0.000 1.141 366 L CA 0.359 55.194 54.840 -0.009 0.000 0.877 366 L CB -0.113 41.946 42.059 0.001 0.000 1.009 366 L HN 0.319 nan 8.230 nan 0.000 0.447 367 M N -1.597 117.988 119.600 -0.025 0.000 2.257 367 M HA -0.002 4.477 4.480 -0.002 0.000 0.229 367 M C 1.400 177.686 176.300 -0.023 0.000 1.199 367 M CA 0.705 55.989 55.300 -0.025 0.000 1.186 367 M CB -0.017 32.561 32.600 -0.037 0.000 1.164 367 M HN -0.007 nan 8.290 nan 0.000 0.456 368 S N 1.477 117.159 115.700 -0.030 0.000 4.175 368 S HA 0.109 4.578 4.470 -0.002 0.000 0.193 368 S C -0.342 174.246 174.600 -0.019 0.000 1.373 368 S CA -0.332 57.853 58.200 -0.024 0.000 0.908 368 S CB -0.687 62.495 63.200 -0.030 0.000 1.547 368 S HN 0.338 nan 8.310 nan 0.000 0.440 369 S N 4.258 119.950 115.700 -0.014 0.000 2.733 369 S HA 0.747 5.216 4.470 -0.002 0.000 0.294 369 S C -2.357 172.238 174.600 -0.008 0.000 1.149 369 S CA -1.015 57.178 58.200 -0.011 0.000 1.034 369 S CB 0.887 64.081 63.200 -0.009 0.000 1.015 369 S HN 0.650 nan 8.310 nan 0.000 0.486 370 P HA 0.000 nan 4.420 nan 0.000 0.216 370 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 370 P CB 0.000 31.697 31.700 -0.005 0.000 0.726