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 2isl_1_B DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.872 176.870 0.004 0.000 1.165 9 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 9 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 10 T N -0.086 114.472 114.554 0.006 0.000 3.087 10 T HA 0.654 5.002 4.350 -0.003 0.000 0.356 10 T C -1.829 172.879 174.700 0.014 0.000 1.822 10 T CA 0.322 62.428 62.100 0.010 0.000 1.046 10 T CB 0.193 69.069 68.868 0.013 0.000 1.850 10 T HN 2.555 nan 8.240 nan 0.000 0.520 11 A N 0.991 123.821 122.820 0.017 0.000 2.416 11 A HA 0.426 4.744 4.320 -0.003 0.000 0.679 11 A C 0.989 178.583 177.584 0.017 0.000 0.152 11 A CA 0.972 53.022 52.037 0.022 0.000 0.074 11 A CB -1.823 17.197 19.000 0.034 0.000 3.935 11 A HN 2.431 nan 8.150 nan 0.000 0.542 12 A N 2.395 125.225 122.820 0.017 0.000 3.141 12 A HA 0.747 5.065 4.320 -0.003 0.000 0.158 12 A C 2.005 179.594 177.584 0.009 0.000 1.606 12 A CA 1.106 53.148 52.037 0.009 0.000 1.052 12 A CB -0.281 18.726 19.000 0.011 0.000 1.645 12 A HN 3.001 nan 8.150 nan 0.000 0.778 13 G N -2.906 105.898 108.800 0.007 0.000 4.275 13 G HA2 0.541 4.499 3.960 -0.003 0.000 0.226 13 G HA3 0.541 4.499 3.960 -0.003 0.000 0.226 13 G C -0.108 174.769 174.900 -0.039 0.000 1.391 13 G CA 0.329 45.429 45.100 0.001 0.000 1.225 13 G HN 1.357 nan 8.290 nan 0.000 0.627 14 A N 0.384 123.205 122.820 0.002 0.000 2.354 14 A HA 0.776 5.094 4.320 -0.003 0.000 0.269 14 A C 0.062 177.721 177.584 0.126 0.000 1.109 14 A CA -0.218 51.818 52.037 -0.003 0.000 0.800 14 A CB 0.591 19.607 19.000 0.026 0.000 1.045 14 A HN 0.293 nan 8.150 nan 0.000 0.489 15 F N 0.996 120.964 119.950 0.031 0.000 2.390 15 F HA 0.327 4.862 4.527 0.013 0.000 0.307 15 F C 1.676 177.495 175.800 0.032 0.000 1.227 15 F CA -0.571 57.447 58.000 0.030 0.000 1.179 15 F CB 0.621 39.643 39.000 0.035 0.000 1.280 15 F HN 0.715 nan 8.300 nan 0.000 0.548 16 S N -0.427 115.406 115.700 0.221 0.000 2.634 16 S HA 0.132 4.600 4.470 -0.003 0.000 0.261 16 S C 1.069 175.737 174.600 0.112 0.000 1.271 16 S CA -0.207 58.060 58.200 0.111 0.000 0.985 16 S CB 0.754 63.980 63.200 0.044 0.000 0.968 16 S HN 0.472 nan 8.310 nan 0.000 0.568 17 S N 0.904 116.648 115.700 0.072 0.000 2.368 17 S HA -0.113 4.355 4.470 -0.003 0.000 0.225 17 S C 1.379 176.016 174.600 0.062 0.000 1.030 17 S CA 1.433 59.671 58.200 0.064 0.000 0.999 17 S CB -0.676 62.545 63.200 0.036 0.000 0.844 17 S HN 0.753 nan 8.310 nan 0.000 0.459 18 D N 1.235 121.658 120.400 0.038 0.000 2.097 18 D HA -0.073 4.565 4.640 -0.003 0.000 0.197 18 D C 2.047 178.361 176.300 0.024 0.000 0.984 18 D CA 1.010 55.024 54.000 0.023 0.000 0.826 18 D CB -0.345 40.456 40.800 0.000 0.000 0.973 18 D HN 0.508 nan 8.370 nan 0.000 0.460 19 E N 0.509 120.706 120.200 -0.004 0.000 2.051 19 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 19 E C 2.267 178.930 176.600 0.105 0.000 0.991 19 E CA 0.598 56.959 56.400 -0.065 0.000 0.799 19 E CB 0.031 29.545 29.700 -0.310 0.000 0.748 19 E HN 0.184 nan 8.360 nan 0.000 0.449 20 R N 0.424 121.056 120.500 0.220 0.000 2.083 20 R HA -0.155 4.183 4.340 -0.003 0.000 0.237 20 R C 2.418 178.915 176.300 0.328 0.000 1.137 20 R CA 1.228 57.526 56.100 0.330 0.000 0.951 20 R CB -0.420 30.057 30.300 0.294 0.000 0.851 20 R HN 0.141 nan 8.270 nan 0.000 0.434 21 A N 1.150 124.088 122.820 0.197 0.000 1.908 21 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 21 A C 2.381 180.060 177.584 0.158 0.000 1.181 21 A CA 1.815 53.948 52.037 0.161 0.000 0.627 21 A CB -0.595 18.452 19.000 0.078 0.000 0.818 21 A HN 0.425 nan 8.150 nan 0.000 0.445 22 A N -0.503 122.382 122.820 0.107 0.000 1.877 22 A HA 0.001 4.319 4.320 -0.003 0.000 0.216 22 A C 2.245 179.876 177.584 0.079 0.000 1.186 22 A CA 1.843 53.923 52.037 0.072 0.000 0.620 22 A CB -1.035 17.982 19.000 0.028 0.000 0.822 22 A HN 0.422 nan 8.150 nan 0.000 0.443 23 V N -1.434 118.535 119.914 0.091 0.000 2.255 23 V HA -0.330 3.788 4.120 -0.003 0.000 0.247 23 V C 2.362 178.439 176.094 -0.029 0.000 1.051 23 V CA 2.206 64.521 62.300 0.025 0.000 1.018 23 V CB -1.279 30.553 31.823 0.016 0.000 0.641 23 V HN 0.647 nan 8.190 nan 0.000 0.445 24 Y N 0.195 120.523 120.300 0.046 0.000 2.193 24 Y HA -0.269 4.273 4.550 -0.013 0.000 0.285 24 Y C 2.793 178.700 175.900 0.012 0.000 1.166 24 Y CA 2.235 60.349 58.100 0.023 0.000 1.181 24 Y CB -0.311 38.162 38.460 0.021 0.000 0.976 24 Y HN 0.094 nan 8.280 nan 0.000 0.520 25 R N 0.194 120.789 120.500 0.159 0.000 2.081 25 R HA -0.178 4.160 4.340 -0.003 0.000 0.235 25 R C 2.371 178.703 176.300 0.054 0.000 1.131 25 R CA 1.229 57.384 56.100 0.093 0.000 0.960 25 R CB -0.423 29.921 30.300 0.073 0.000 0.856 25 R HN 0.310 nan 8.270 nan 0.000 0.436 26 A N 1.080 123.922 122.820 0.038 0.000 1.902 26 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 26 A C 2.153 179.733 177.584 -0.008 0.000 1.181 26 A CA 1.372 53.420 52.037 0.019 0.000 0.623 26 A CB -0.488 18.522 19.000 0.016 0.000 0.818 26 A HN 0.356 nan 8.150 nan 0.000 0.443 27 I N -0.409 120.147 120.570 -0.024 0.000 2.179 27 I HA -0.251 3.917 4.170 -0.003 0.000 0.242 27 I C 2.185 178.282 176.117 -0.033 0.000 1.088 27 I CA 1.685 62.953 61.300 -0.054 0.000 1.357 27 I CB -0.462 37.488 38.000 -0.083 0.000 1.051 27 I HN 0.417 nan 8.210 nan 0.000 0.409 28 E N -0.245 119.967 120.200 0.021 0.000 2.511 28 E HA -0.112 4.236 4.350 -0.003 0.000 0.196 28 E C 1.621 178.227 176.600 0.009 0.000 1.066 28 E CA 1.283 57.698 56.400 0.024 0.000 0.871 28 E CB 0.066 29.804 29.700 0.062 0.000 0.863 28 E HN 0.594 nan 8.360 nan 0.000 0.520 29 T N -1.779 112.777 114.554 0.005 0.000 2.975 29 T HA 0.087 4.435 4.350 -0.003 0.000 0.261 29 T C 0.708 175.413 174.700 0.009 0.000 0.984 29 T CA -0.660 61.449 62.100 0.014 0.000 0.911 29 T CB 0.090 68.975 68.868 0.029 0.000 1.127 29 T HN -0.021 nan 8.240 nan 0.000 0.514 30 R N 1.579 122.064 120.500 -0.026 0.000 2.738 30 R HA 0.631 4.969 4.340 -0.003 0.000 0.268 30 R C -0.014 176.259 176.300 -0.044 0.000 1.062 30 R CA -0.473 55.612 56.100 -0.024 0.000 1.158 30 R CB 0.308 30.548 30.300 -0.100 0.000 1.046 30 R HN 0.162 nan 8.270 nan 0.000 0.493 31 R N 0.431 120.969 120.500 0.064 0.000 2.817 31 R HA 0.232 4.570 4.340 -0.003 0.000 0.268 31 R C -1.333 175.142 176.300 0.291 0.000 1.027 31 R CA -1.163 54.992 56.100 0.092 0.000 0.928 31 R CB 1.406 31.769 30.300 0.105 0.000 1.228 31 R HN 0.752 nan 8.270 nan 0.000 0.469 32 D N 0.511 121.075 120.400 0.272 0.000 2.277 32 D HA 0.292 4.930 4.640 -0.003 0.000 0.249 32 D C -0.875 175.530 176.300 0.175 0.000 1.134 32 D CA -0.193 54.054 54.000 0.412 0.000 0.863 32 D CB 1.213 42.223 40.800 0.349 0.000 1.143 32 D HN 0.096 nan 8.370 nan 0.000 0.458 33 V N 5.410 125.393 119.914 0.116 0.000 2.398 33 V HA 0.394 4.512 4.120 -0.003 0.000 0.286 33 V C 0.731 176.702 176.094 -0.205 0.000 1.026 33 V CA -0.439 61.769 62.300 -0.153 0.000 0.868 33 V CB 1.444 33.005 31.823 -0.436 0.000 0.982 33 V HN 0.582 nan 8.190 nan 0.000 0.443 34 R N 2.011 122.414 120.500 -0.163 0.000 2.125 34 R HA 0.213 4.551 4.340 -0.003 0.000 0.195 34 R C 1.080 177.365 176.300 -0.026 0.000 1.138 34 R CA 0.268 56.359 56.100 -0.015 0.000 1.123 34 R CB -0.080 30.217 30.300 -0.006 0.000 1.049 34 R HN 0.643 nan 8.270 nan 0.000 0.503 35 D N -0.139 120.220 120.400 -0.068 0.000 2.379 35 D HA 0.041 4.679 4.640 -0.003 0.000 0.208 35 D C 0.029 176.302 176.300 -0.044 0.000 1.065 35 D CA 0.332 54.327 54.000 -0.009 0.000 0.848 35 D CB 0.481 41.299 40.800 0.030 0.000 0.949 35 D HN 0.036 nan 8.370 nan 0.000 0.509 36 E N -0.580 119.514 120.200 -0.176 0.000 2.394 36 E HA 0.163 4.511 4.350 -0.003 0.000 0.191 36 E C -0.466 176.073 176.600 -0.102 0.000 1.044 36 E CA -0.261 56.067 56.400 -0.121 0.000 0.939 36 E CB -0.220 29.418 29.700 -0.104 0.000 1.089 36 E HN 0.161 nan 8.360 nan 0.000 0.456 37 F N 0.945 120.924 119.950 0.048 0.000 2.518 37 F HA 0.092 4.617 4.527 -0.004 0.000 0.359 37 F C 0.762 176.593 175.800 0.051 0.000 1.118 37 F CA -0.354 57.673 58.000 0.047 0.000 1.287 37 F CB 0.401 39.417 39.000 0.026 0.000 1.132 37 F HN -0.049 nan 8.300 nan 0.000 0.587 38 L N 5.578 126.983 121.223 0.303 0.000 2.325 38 L HA 0.259 4.597 4.340 -0.003 0.000 0.279 38 L C -1.184 175.789 176.870 0.172 0.000 1.054 38 L CA -1.605 53.356 54.840 0.201 0.000 0.804 38 L CB 1.598 43.779 42.059 0.202 0.000 1.200 38 L HN 0.372 nan 8.230 nan 0.000 0.436 39 P HA -0.111 nan 4.420 nan 0.000 0.220 39 P C 0.086 177.437 177.300 0.085 0.000 1.148 39 P CA 0.513 63.656 63.100 0.072 0.000 0.803 39 P CB 0.448 32.174 31.700 0.043 0.000 0.782 40 E N 2.528 122.797 120.200 0.115 0.000 2.558 40 E HA 0.037 4.385 4.350 -0.003 0.000 0.255 40 E C -1.794 174.930 176.600 0.207 0.000 0.968 40 E CA -1.074 55.404 56.400 0.129 0.000 0.939 40 E CB -0.570 29.177 29.700 0.078 0.000 0.921 40 E HN 0.374 nan 8.360 nan 0.000 0.477 41 P HA 0.089 nan 4.420 nan 0.000 0.274 41 P C -0.836 176.573 177.300 0.181 0.000 1.246 41 P CA -0.502 62.658 63.100 0.099 0.000 0.795 41 P CB 0.755 32.481 31.700 0.043 0.000 1.006 42 L N 1.109 122.363 121.223 0.052 0.000 2.334 42 L HA 0.272 4.610 4.340 -0.003 0.000 0.277 42 L C 1.214 178.103 176.870 0.033 0.000 1.075 42 L CA 0.030 54.887 54.840 0.028 0.000 0.804 42 L CB 0.584 42.527 42.059 -0.195 0.000 1.174 42 L HN 0.432 nan 8.230 nan 0.000 0.438 43 S N 0.327 116.069 115.700 0.070 0.000 2.600 43 S HA 0.115 4.583 4.470 -0.003 0.000 0.265 43 S C 0.962 175.557 174.600 -0.008 0.000 1.325 43 S CA -0.383 57.837 58.200 0.033 0.000 1.002 43 S CB 0.854 64.083 63.200 0.047 0.000 0.921 43 S HN 0.636 nan 8.310 nan 0.000 0.554 44 E N 0.891 121.082 120.200 -0.014 0.000 2.110 44 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 44 E C 1.557 178.138 176.600 -0.032 0.000 0.988 44 E CA 1.610 57.992 56.400 -0.031 0.000 0.804 44 E CB -0.371 29.314 29.700 -0.024 0.000 0.745 44 E HN 0.785 nan 8.360 nan 0.000 0.458 45 E N -0.217 119.973 120.200 -0.016 0.000 2.106 45 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 45 E C 1.866 178.453 176.600 -0.021 0.000 0.984 45 E CA 0.967 57.358 56.400 -0.014 0.000 0.806 45 E CB -0.305 29.395 29.700 -0.000 0.000 0.750 45 E HN 0.275 nan 8.360 nan 0.000 0.458 46 L N 0.504 121.717 121.223 -0.017 0.000 2.005 46 L HA -0.058 4.280 4.340 -0.003 0.000 0.207 46 L C 1.952 178.774 176.870 -0.080 0.000 1.072 46 L CA 1.545 56.367 54.840 -0.030 0.000 0.744 46 L CB -0.362 41.690 42.059 -0.011 0.000 0.895 46 L HN 0.120 nan 8.230 nan 0.000 0.433 47 I N 0.055 120.565 120.570 -0.101 0.000 2.208 47 I HA -0.339 3.829 4.170 -0.003 0.000 0.245 47 I C 2.632 178.663 176.117 -0.143 0.000 1.097 47 I CA 1.291 62.505 61.300 -0.144 0.000 1.363 47 I CB -0.729 37.186 38.000 -0.141 0.000 1.051 47 I HN 0.426 nan 8.210 nan 0.000 0.413 48 A N 0.946 123.705 122.820 -0.101 0.000 1.908 48 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 48 A C 2.398 179.931 177.584 -0.085 0.000 1.181 48 A CA 1.514 53.497 52.037 -0.090 0.000 0.627 48 A CB -0.577 18.390 19.000 -0.055 0.000 0.818 48 A HN 0.339 nan 8.150 nan 0.000 0.445 49 R N -0.579 119.881 120.500 -0.067 0.000 2.096 49 R HA -0.025 4.313 4.340 -0.003 0.000 0.235 49 R C 1.998 178.249 176.300 -0.081 0.000 1.127 49 R CA 1.281 57.349 56.100 -0.053 0.000 0.968 49 R CB -0.514 29.767 30.300 -0.033 0.000 0.861 49 R HN 0.506 nan 8.270 nan 0.000 0.440 50 L N 0.504 121.653 121.223 -0.123 0.000 2.109 50 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 50 L C 2.339 179.064 176.870 -0.242 0.000 1.086 50 L CA 1.018 55.760 54.840 -0.163 0.000 0.760 50 L CB -0.279 41.665 42.059 -0.192 0.000 0.910 50 L HN 0.201 nan 8.230 nan 0.000 0.437 51 L N -0.779 120.267 121.223 -0.294 0.000 2.179 51 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 51 L C 2.608 179.341 176.870 -0.228 0.000 1.096 51 L CA 0.978 55.550 54.840 -0.447 0.000 0.779 51 L CB -0.888 40.900 42.059 -0.452 0.000 0.922 51 L HN 0.276 nan 8.230 nan 0.000 0.443 52 G N -0.211 108.524 108.800 -0.108 0.000 2.432 52 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.219 52 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.219 52 G C 1.753 176.669 174.900 0.028 0.000 1.135 52 G CA 0.834 45.940 45.100 0.010 0.000 0.767 52 G HN 0.446 nan 8.290 nan 0.000 0.550 53 A N 1.449 124.246 122.820 -0.039 0.000 1.832 53 A HA 0.285 4.603 4.320 -0.003 0.000 0.214 53 A C 2.886 180.442 177.584 -0.047 0.000 1.200 53 A CA 2.383 54.404 52.037 -0.027 0.000 0.610 53 A CB -1.163 17.811 19.000 -0.044 0.000 0.842 53 A HN 0.906 nan 8.150 nan 0.000 0.444 54 A N -0.763 121.974 122.820 -0.137 0.000 1.915 54 A HA -0.346 3.972 4.320 -0.003 0.000 0.220 54 A C 2.050 179.517 177.584 -0.196 0.000 1.198 54 A CA 2.655 54.563 52.037 -0.215 0.000 0.647 54 A CB -1.158 17.617 19.000 -0.375 0.000 0.825 54 A HN 0.786 nan 8.150 nan 0.000 0.456 55 H N -0.467 118.542 119.070 -0.101 0.000 2.518 55 H HA 0.018 4.572 4.556 -0.004 0.000 0.289 55 H C 1.487 176.983 175.328 0.279 0.000 1.051 55 H CA 1.610 57.769 56.048 0.184 0.000 1.280 55 H CB -0.155 29.768 29.762 0.268 0.000 1.380 55 H HN 0.612 nan 8.280 nan 0.000 0.566 56 Q N -0.048 119.798 119.800 0.076 0.000 2.217 56 Q HA 0.342 4.680 4.340 -0.003 0.000 0.226 56 Q C -0.255 175.802 176.000 0.094 0.000 0.875 56 Q CA -0.132 55.717 55.803 0.075 0.000 0.974 56 Q CB 0.631 29.413 28.738 0.073 0.000 1.079 56 Q HN 0.425 nan 8.270 nan 0.000 0.463 57 A N 1.933 124.805 122.820 0.087 0.000 2.271 57 A HA 0.573 4.891 4.320 -0.003 0.000 0.288 57 A C -2.227 175.535 177.584 0.297 0.000 1.094 57 A CA -1.245 50.854 52.037 0.103 0.000 0.828 57 A CB 0.120 19.075 19.000 -0.075 0.000 1.091 57 A HN 0.075 nan 8.150 nan 0.000 0.493 58 P HA 0.386 nan 4.420 nan 0.000 0.276 58 P C -0.749 176.782 177.300 0.385 0.000 1.244 58 P CA -0.132 63.132 63.100 0.274 0.000 0.801 58 P CB 1.324 33.123 31.700 0.165 0.000 1.006 59 S N 0.010 115.920 115.700 0.349 0.000 2.543 59 S HA 0.202 4.670 4.470 -0.003 0.000 0.271 59 S C -0.541 174.172 174.600 0.187 0.000 1.148 59 S CA -0.930 57.435 58.200 0.276 0.000 0.914 59 S CB 1.037 64.303 63.200 0.111 0.000 1.096 59 S HN 0.342 nan 8.310 nan 0.000 0.471 60 V N 3.999 123.993 119.914 0.134 0.000 2.584 60 V HA 0.395 4.513 4.120 -0.003 0.000 0.303 60 V C 1.666 177.801 176.094 0.068 0.000 1.035 60 V CA 2.342 64.697 62.300 0.090 0.000 1.172 60 V CB -0.107 31.754 31.823 0.063 0.000 0.896 60 V HN 2.245 nan 8.190 nan 0.000 0.486 61 G N 5.958 114.805 108.800 0.078 0.000 2.196 61 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.268 61 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.268 61 G C 0.566 175.570 174.900 0.174 0.000 0.975 61 G CA 0.581 45.729 45.100 0.079 0.000 0.648 61 G HN 2.121 nan 8.290 nan 0.000 0.538 62 F N -1.318 118.607 119.950 -0.042 0.000 3.043 62 F HA -0.276 4.248 4.527 -0.004 0.000 0.290 62 F C 1.659 177.389 175.800 -0.117 0.000 0.844 62 F CA 1.789 59.751 58.000 -0.063 0.000 1.184 62 F CB -1.539 37.439 39.000 -0.038 0.000 1.246 62 F HN 0.683 nan 8.300 nan 0.000 0.536 63 M N -0.283 119.238 119.600 -0.133 0.000 2.394 63 M HA 0.019 4.497 4.480 -0.003 0.000 0.264 63 M C 0.928 176.951 176.300 -0.462 0.000 1.073 63 M CA 1.902 57.056 55.300 -0.243 0.000 1.111 63 M CB -0.295 32.211 32.600 -0.157 0.000 1.401 63 M HN 0.391 nan 8.290 nan 0.000 0.448 64 Q N 1.631 121.036 119.800 -0.658 0.000 2.437 64 Q HA -0.140 4.198 4.340 -0.003 0.000 0.354 64 Q C -1.730 173.622 176.000 -1.080 0.000 1.402 64 Q CA 0.249 55.318 55.803 -1.224 0.000 1.020 64 Q CB -1.292 26.840 28.738 -1.010 0.000 1.220 64 Q HN 0.530 nan 8.270 nan 0.000 0.368 65 P HA -0.130 nan 4.420 nan 0.000 0.239 65 P C -0.330 176.794 177.300 -0.293 0.000 1.184 65 P CA 0.753 63.618 63.100 -0.392 0.000 0.760 65 P CB -0.136 31.455 31.700 -0.182 0.000 0.884 66 W N 0.905 122.119 121.300 -0.143 0.000 2.359 66 W HA 0.613 5.273 4.660 -0.001 0.000 0.344 66 W C -0.657 175.606 176.519 -0.426 0.000 1.170 66 W CA -1.018 56.142 57.345 -0.308 0.000 1.296 66 W CB -0.474 28.739 29.460 -0.412 0.000 1.197 66 W HN -0.262 nan 8.180 nan 0.000 0.618 67 N N 0.443 118.966 118.700 -0.294 0.000 2.277 67 N HA 0.597 5.335 4.740 -0.003 0.000 0.286 67 N C -2.026 173.132 175.510 -0.587 0.000 1.140 67 N CA -0.698 52.149 53.050 -0.337 0.000 0.799 67 N CB 1.850 40.243 38.487 -0.156 0.000 1.596 67 N HN 0.275 nan 8.380 nan 0.000 0.473 68 F N 0.763 120.710 119.950 -0.005 0.000 2.499 68 F HA 0.443 4.970 4.527 -0.001 0.000 0.333 68 F C -0.463 175.277 175.800 -0.101 0.000 1.138 68 F CA -0.921 57.028 58.000 -0.085 0.000 0.945 68 F CB 1.313 40.247 39.000 -0.110 0.000 1.181 68 F HN 0.032 nan 8.300 nan 0.000 0.435 69 V N 5.116 125.041 119.914 0.017 0.000 2.350 69 V HA 0.349 4.467 4.120 -0.003 0.000 0.276 69 V C 0.079 176.114 176.094 -0.098 0.000 1.028 69 V CA -0.741 61.538 62.300 -0.036 0.000 0.860 69 V CB 1.122 32.915 31.823 -0.050 0.000 0.990 69 V HN 0.554 nan 8.190 nan 0.000 0.453 70 L N 5.340 126.511 121.223 -0.086 0.000 2.331 70 L HA 0.518 4.856 4.340 -0.003 0.000 0.278 70 L C -0.318 176.474 176.870 -0.129 0.000 1.106 70 L CA -0.402 54.355 54.840 -0.139 0.000 0.824 70 L CB 1.349 43.340 42.059 -0.114 0.000 1.142 70 L HN 0.344 nan 8.230 nan 0.000 0.443 71 V N 4.598 124.407 119.914 -0.175 0.000 2.409 71 V HA 0.399 4.517 4.120 -0.003 0.000 0.291 71 V C 0.489 176.535 176.094 -0.081 0.000 1.020 71 V CA -0.424 61.817 62.300 -0.098 0.000 0.848 71 V CB 1.488 33.268 31.823 -0.071 0.000 0.990 71 V HN 0.805 nan 8.190 nan 0.000 0.430 72 R N 2.285 122.758 120.500 -0.044 0.000 2.517 72 R HA 0.303 4.641 4.340 -0.003 0.000 0.265 72 R C 0.143 176.431 176.300 -0.019 0.000 0.921 72 R CA -0.297 55.776 56.100 -0.044 0.000 1.054 72 R CB 1.038 31.308 30.300 -0.050 0.000 1.340 72 R HN 0.598 nan 8.270 nan 0.000 0.551 73 Q N 0.943 120.743 119.800 0.000 0.000 2.222 73 Q HA 0.129 4.467 4.340 -0.003 0.000 0.252 73 Q C -0.222 175.790 176.000 0.019 0.000 0.926 73 Q CA -0.567 55.240 55.803 0.007 0.000 0.899 73 Q CB 1.624 30.366 28.738 0.008 0.000 1.250 73 Q HN -0.085 nan 8.270 nan 0.000 0.441 74 D N 1.411 121.817 120.400 0.010 0.000 2.123 74 D HA -0.224 4.414 4.640 -0.003 0.000 0.196 74 D C 1.514 177.829 176.300 0.025 0.000 0.992 74 D CA 1.410 55.416 54.000 0.010 0.000 0.833 74 D CB 0.159 40.957 40.800 -0.003 0.000 0.954 74 D HN 0.699 nan 8.370 nan 0.000 0.455 75 E N 0.155 120.370 120.200 0.025 0.000 2.038 75 E HA -0.216 4.132 4.350 -0.003 0.000 0.195 75 E C 1.864 178.493 176.600 0.048 0.000 1.000 75 E CA 2.437 58.857 56.400 0.033 0.000 0.803 75 E CB -0.060 29.655 29.700 0.026 0.000 0.750 75 E HN 0.357 nan 8.360 nan 0.000 0.448 76 T N -0.582 114.004 114.554 0.053 0.000 2.684 76 T HA -0.153 4.195 4.350 -0.003 0.000 0.267 76 T C 1.931 176.692 174.700 0.100 0.000 1.036 76 T CA 1.319 63.464 62.100 0.075 0.000 1.148 76 T CB -0.505 68.416 68.868 0.088 0.000 0.863 76 T HN 0.173 nan 8.240 nan 0.000 0.436 77 R N 0.887 121.454 120.500 0.111 0.000 2.285 77 R HA 0.033 4.371 4.340 -0.003 0.000 0.213 77 R C 2.427 178.806 176.300 0.131 0.000 1.068 77 R CA 1.137 57.319 56.100 0.136 0.000 1.004 77 R CB -0.162 30.204 30.300 0.111 0.000 0.873 77 R HN 0.499 nan 8.270 nan 0.000 0.467 78 E N 1.380 121.647 120.200 0.112 0.000 2.086 78 E HA -0.073 4.275 4.350 -0.003 0.000 0.190 78 E C 1.382 178.098 176.600 0.194 0.000 0.975 78 E CA 1.267 57.761 56.400 0.157 0.000 0.813 78 E CB 0.213 29.971 29.700 0.097 0.000 0.768 78 E HN 0.086 nan 8.360 nan 0.000 0.457 79 K N -0.102 120.361 120.400 0.105 0.000 2.057 79 K HA -0.076 4.242 4.320 -0.003 0.000 0.207 79 K C 2.119 178.726 176.600 0.012 0.000 1.049 79 K CA 1.467 57.788 56.287 0.058 0.000 0.931 79 K CB -0.160 32.355 32.500 0.025 0.000 0.714 79 K HN 0.015 nan 8.250 nan 0.000 0.440 80 V N 0.244 120.138 119.914 -0.033 0.000 2.295 80 V HA -0.231 3.887 4.120 -0.003 0.000 0.246 80 V C 1.956 178.001 176.094 -0.082 0.000 1.049 80 V CA 1.694 63.869 62.300 -0.208 0.000 1.024 80 V CB -0.565 30.974 31.823 -0.473 0.000 0.648 80 V HN 0.475 nan 8.190 nan 0.000 0.447 81 W N 0.928 122.173 121.300 -0.092 0.000 2.335 81 W HA -0.246 4.412 4.660 -0.004 0.000 0.311 81 W C 2.545 179.124 176.519 0.100 0.000 1.213 81 W CA 2.108 59.459 57.345 0.009 0.000 1.274 81 W CB -0.368 29.096 29.460 0.006 0.000 1.148 81 W HN 0.233 nan 8.180 nan 0.000 0.498 82 Q N -0.327 119.488 119.800 0.025 0.000 2.135 82 Q HA -0.206 4.132 4.340 -0.003 0.000 0.204 82 Q C 2.409 178.300 176.000 -0.182 0.000 0.981 82 Q CA 2.097 57.814 55.803 -0.144 0.000 0.856 82 Q CB -0.670 28.091 28.738 0.038 0.000 0.902 82 Q HN 0.372 nan 8.270 nan 0.000 0.425 83 A N 0.176 122.934 122.820 -0.103 0.000 1.972 83 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 83 A C 1.771 179.325 177.584 -0.049 0.000 1.169 83 A CA 1.017 53.007 52.037 -0.077 0.000 0.635 83 A CB -0.673 18.256 19.000 -0.119 0.000 0.810 83 A HN 0.482 nan 8.150 nan 0.000 0.446 84 F N 0.919 120.746 119.950 -0.205 0.000 2.014 84 F HA -0.090 4.435 4.527 -0.003 0.000 0.295 84 F C 1.261 176.893 175.800 -0.280 0.000 1.145 84 F CA 1.214 59.104 58.000 -0.183 0.000 1.178 84 F CB -0.571 38.266 39.000 -0.272 0.000 0.972 84 F HN 0.182 nan 8.300 nan 0.000 0.476 85 Q N 1.179 120.646 119.800 -0.555 0.000 2.479 85 Q HA 0.051 4.389 4.340 -0.003 0.000 0.267 85 Q C 0.722 176.491 176.000 -0.385 0.000 1.071 85 Q CA 0.817 56.276 55.803 -0.572 0.000 0.935 85 Q CB 0.895 29.288 28.738 -0.576 0.000 1.295 85 Q HN 0.532 nan 8.270 nan 0.000 0.476 86 R N -0.861 119.469 120.500 -0.282 0.000 1.225 86 R HA -0.261 4.077 4.340 -0.003 0.000 0.035 86 R C 1.522 177.721 176.300 -0.168 0.000 0.956 86 R CA 1.095 57.104 56.100 -0.152 0.000 1.982 86 R CB -1.974 28.276 30.300 -0.083 0.000 0.201 86 R HN 0.669 nan 8.270 nan 0.000 0.728 87 A N 1.016 123.667 122.820 -0.281 0.000 1.873 87 A HA -0.164 4.154 4.320 -0.003 0.000 0.215 87 A C 1.641 179.005 177.584 -0.366 0.000 1.186 87 A CA 2.086 53.898 52.037 -0.374 0.000 0.616 87 A CB -0.585 18.139 19.000 -0.460 0.000 0.823 87 A HN 0.476 nan 8.150 nan 0.000 0.442 88 N N 0.056 118.423 118.700 -0.554 0.000 2.244 88 N HA -0.119 4.619 4.740 -0.003 0.000 0.183 88 N C 1.094 176.497 175.510 -0.178 0.000 1.016 88 N CA 1.475 54.258 53.050 -0.445 0.000 0.866 88 N CB -0.229 37.750 38.487 -0.847 0.000 0.980 88 N HN 0.386 nan 8.380 nan 0.000 0.430 89 D N 0.396 120.685 120.400 -0.186 0.000 2.117 89 D HA -0.126 4.512 4.640 -0.003 0.000 0.197 89 D C 1.631 177.878 176.300 -0.088 0.000 0.987 89 D CA 0.984 54.929 54.000 -0.092 0.000 0.829 89 D CB -0.218 40.532 40.800 -0.084 0.000 0.961 89 D HN 0.497 nan 8.370 nan 0.000 0.460 90 E N 0.943 121.081 120.200 -0.103 0.000 2.051 90 E HA -0.136 4.212 4.350 -0.003 0.000 0.192 90 E C 2.154 178.668 176.600 -0.143 0.000 0.991 90 E CA 1.067 57.413 56.400 -0.090 0.000 0.799 90 E CB -0.113 29.558 29.700 -0.048 0.000 0.748 90 E HN 0.181 nan 8.360 nan 0.000 0.449 91 A N 1.949 124.664 122.820 -0.176 0.000 1.849 91 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 91 A C 2.518 179.848 177.584 -0.423 0.000 1.202 91 A CA 2.307 54.183 52.037 -0.267 0.000 0.629 91 A CB -1.205 17.692 19.000 -0.173 0.000 0.834 91 A HN 0.317 nan 8.150 nan 0.000 0.447 92 A N -0.300 122.273 122.820 -0.411 0.000 1.915 92 A HA -0.288 4.030 4.320 -0.003 0.000 0.220 92 A C 1.792 179.307 177.584 -0.115 0.000 1.198 92 A CA 2.030 53.891 52.037 -0.293 0.000 0.647 92 A CB -0.846 18.175 19.000 0.035 0.000 0.825 92 A HN 0.695 nan 8.150 nan 0.000 0.456 93 E N -0.953 119.181 120.200 -0.110 0.000 2.510 93 E HA -0.091 4.257 4.350 -0.003 0.000 0.202 93 E C 1.538 178.057 176.600 -0.136 0.000 1.072 93 E CA 0.655 57.006 56.400 -0.081 0.000 0.883 93 E CB -0.244 29.415 29.700 -0.069 0.000 0.818 93 E HN 0.713 nan 8.360 nan 0.000 0.548 94 M N -0.320 119.122 119.600 -0.264 0.000 2.509 94 M HA 0.096 4.574 4.480 -0.003 0.000 0.250 94 M C -0.248 175.730 176.300 -0.536 0.000 1.132 94 M CA 0.411 55.461 55.300 -0.418 0.000 1.080 94 M CB 0.483 32.743 32.600 -0.566 0.000 1.408 94 M HN -0.064 nan 8.290 nan 0.000 0.484 95 F N -0.458 119.439 119.950 -0.087 0.000 2.507 95 F HA 0.409 4.934 4.527 -0.003 0.000 0.327 95 F C 0.742 176.540 175.800 -0.003 0.000 1.068 95 F CA -1.022 56.968 58.000 -0.016 0.000 0.965 95 F CB 1.355 40.381 39.000 0.043 0.000 1.192 95 F HN -0.107 nan 8.300 nan 0.000 0.476 96 S N -0.003 115.823 115.700 0.211 0.000 2.801 96 S HA 0.822 5.290 4.470 -0.003 0.000 0.312 96 S C 0.745 175.415 174.600 0.118 0.000 1.112 96 S CA -0.415 57.857 58.200 0.120 0.000 0.943 96 S CB 0.960 64.200 63.200 0.066 0.000 1.269 96 S HN 1.203 nan 8.310 nan 0.000 0.558 97 G N 1.444 110.289 108.800 0.077 0.000 2.679 97 G HA2 -0.472 3.486 3.960 -0.003 0.000 0.373 97 G HA3 -0.472 3.486 3.960 -0.003 0.000 0.373 97 G C 0.951 175.892 174.900 0.068 0.000 1.114 97 G CA 1.651 46.788 45.100 0.062 0.000 0.898 97 G HN 1.045 nan 8.290 nan 0.000 0.648 98 E N 0.359 120.591 120.200 0.054 0.000 2.015 98 E HA -0.063 4.285 4.350 -0.003 0.000 0.191 98 E C 2.726 179.362 176.600 0.060 0.000 0.991 98 E CA 1.800 58.227 56.400 0.045 0.000 0.802 98 E CB -0.352 29.358 29.700 0.018 0.000 0.759 98 E HN 0.407 nan 8.360 nan 0.000 0.447 99 R N 0.639 121.166 120.500 0.046 0.000 2.143 99 R HA -0.249 4.089 4.340 -0.003 0.000 0.239 99 R C 2.410 178.790 176.300 0.134 0.000 1.126 99 R CA 2.060 58.178 56.100 0.029 0.000 0.927 99 R CB -1.375 28.917 30.300 -0.013 0.000 0.860 99 R HN 0.533 nan 8.270 nan 0.000 0.433 100 Q N -0.186 119.732 119.800 0.196 0.000 2.103 100 Q HA -0.264 4.074 4.340 -0.003 0.000 0.213 100 Q C 1.949 178.067 176.000 0.197 0.000 1.008 100 Q CA 2.613 58.557 55.803 0.235 0.000 0.879 100 Q CB -0.193 28.665 28.738 0.200 0.000 0.946 100 Q HN 0.438 nan 8.270 nan 0.000 0.413 101 A N 0.770 123.674 122.820 0.141 0.000 1.873 101 A HA -0.304 4.014 4.320 -0.003 0.000 0.218 101 A C 2.010 179.667 177.584 0.122 0.000 1.193 101 A CA 2.194 54.299 52.037 0.114 0.000 0.629 101 A CB -0.737 18.313 19.000 0.083 0.000 0.826 101 A HN 0.390 nan 8.150 nan 0.000 0.447 102 K N -1.240 119.246 120.400 0.143 0.000 2.009 102 K HA -0.216 4.102 4.320 -0.003 0.000 0.210 102 K C 1.861 178.532 176.600 0.119 0.000 1.049 102 K CA 2.138 58.525 56.287 0.167 0.000 0.929 102 K CB -0.778 31.882 32.500 0.267 0.000 0.714 102 K HN 0.525 nan 8.250 nan 0.000 0.440 103 Y N 0.994 121.302 120.300 0.014 0.000 2.030 103 Y HA -0.284 4.264 4.550 -0.003 0.000 0.274 103 Y C 2.242 178.072 175.900 -0.116 0.000 1.153 103 Y CA 2.439 60.392 58.100 -0.245 0.000 1.115 103 Y CB -0.304 38.001 38.460 -0.258 0.000 0.969 103 Y HN 0.077 nan 8.280 nan 0.000 0.488 104 R N 0.130 120.763 120.500 0.221 0.000 2.355 104 R HA -0.131 4.207 4.340 -0.003 0.000 0.219 104 R C 1.849 178.169 176.300 0.033 0.000 1.107 104 R CA 1.260 57.451 56.100 0.151 0.000 1.021 104 R CB -0.350 30.056 30.300 0.177 0.000 0.852 104 R HN 0.522 nan 8.270 nan 0.000 0.475 105 S N -1.286 114.407 115.700 -0.012 0.000 2.523 105 S HA 0.181 4.649 4.470 -0.003 0.000 0.217 105 S C 0.610 175.174 174.600 -0.060 0.000 0.996 105 S CA -0.611 57.584 58.200 -0.010 0.000 0.921 105 S CB 0.269 63.481 63.200 0.021 0.000 0.829 105 S HN 0.073 nan 8.310 nan 0.000 0.495 106 L N 1.524 122.647 121.223 -0.167 0.000 2.439 106 L HA 0.544 4.882 4.340 -0.003 0.000 0.261 106 L C 0.057 176.830 176.870 -0.162 0.000 1.153 106 L CA -0.823 53.891 54.840 -0.209 0.000 0.808 106 L CB 0.534 42.350 42.059 -0.405 0.000 1.126 106 L HN 0.008 nan 8.230 nan 0.000 0.460 107 K N 1.765 122.093 120.400 -0.120 0.000 2.263 107 K HA 0.410 4.728 4.320 -0.003 0.000 0.272 107 K C -0.367 176.176 176.600 -0.094 0.000 1.033 107 K CA 0.020 56.270 56.287 -0.061 0.000 0.884 107 K CB 0.580 33.066 32.500 -0.022 0.000 1.107 107 K HN 0.504 nan 8.250 nan 0.000 0.460 108 L N 4.047 125.228 121.223 -0.070 0.000 3.110 108 L HA 0.355 4.693 4.340 -0.003 0.000 0.266 108 L C -0.801 175.991 176.870 -0.131 0.000 1.257 108 L CA -0.480 54.318 54.840 -0.070 0.000 1.038 108 L CB -0.357 41.701 42.059 -0.002 0.000 1.395 108 L HN 0.700 nan 8.230 nan 0.000 0.566 109 E N -1.699 118.413 120.200 -0.147 0.000 2.374 109 E HA 0.418 4.766 4.350 -0.003 0.000 0.281 109 E C -0.416 176.184 176.600 -0.001 0.000 1.170 109 E CA -0.369 55.947 56.400 -0.141 0.000 0.919 109 E CB 0.136 29.508 29.700 -0.546 0.000 1.218 109 E HN -0.057 nan 8.360 nan 0.000 0.425 110 G N 0.726 109.613 108.800 0.145 0.000 4.921 110 G HA2 0.330 4.288 3.960 -0.003 0.000 0.248 110 G HA3 0.330 4.288 3.960 -0.003 0.000 0.248 110 G C 0.526 175.481 174.900 0.093 0.000 1.026 110 G CA -0.253 44.972 45.100 0.208 0.000 0.825 110 G HN 0.477 nan 8.290 nan 0.000 0.538 111 I N 0.081 120.705 120.570 0.090 0.000 2.113 111 I HA -0.337 3.831 4.170 -0.003 0.000 0.242 111 I C 2.983 179.128 176.117 0.047 0.000 1.064 111 I CA 1.495 62.875 61.300 0.133 0.000 1.320 111 I CB -0.012 38.100 38.000 0.187 0.000 1.028 111 I HN 0.223 nan 8.210 nan 0.000 0.406 112 R N 0.367 120.841 120.500 -0.042 0.000 2.062 112 R HA -0.129 4.209 4.340 -0.003 0.000 0.229 112 R C 2.385 178.633 176.300 -0.086 0.000 1.128 112 R CA 1.104 57.133 56.100 -0.117 0.000 0.960 112 R CB -0.333 29.787 30.300 -0.301 0.000 0.855 112 R HN 0.260 nan 8.270 nan 0.000 0.432 113 K N 0.904 121.272 120.400 -0.053 0.000 2.020 113 K HA -0.067 4.251 4.320 -0.003 0.000 0.212 113 K C 0.497 177.070 176.600 -0.044 0.000 1.050 113 K CA 1.210 57.500 56.287 0.006 0.000 0.929 113 K CB -0.147 32.429 32.500 0.126 0.000 0.714 113 K HN 0.145 nan 8.250 nan 0.000 0.443 114 A N 1.925 124.610 122.820 -0.224 0.000 2.492 114 A HA 0.092 4.410 4.320 -0.003 0.000 0.254 114 A C -1.607 175.802 177.584 -0.291 0.000 1.091 114 A CA -1.170 50.544 52.037 -0.537 0.000 0.768 114 A CB 0.166 18.382 19.000 -1.307 0.000 1.028 114 A HN 0.205 nan 8.150 nan 0.000 0.498 115 P HA -0.098 nan 4.420 nan 0.000 0.215 115 P C 0.336 177.544 177.300 -0.153 0.000 1.157 115 P CA 0.989 64.012 63.100 -0.129 0.000 0.868 115 P CB 0.056 31.711 31.700 -0.075 0.000 0.788 116 L N -1.219 119.871 121.223 -0.222 0.000 2.346 116 L HA 0.620 4.958 4.340 -0.003 0.000 0.274 116 L C -0.721 175.970 176.870 -0.297 0.000 1.007 116 L CA -0.725 53.980 54.840 -0.227 0.000 0.818 116 L CB 2.166 44.091 42.059 -0.223 0.000 1.284 116 L HN -0.276 nan 8.230 nan 0.000 0.424 117 S N 4.389 119.906 115.700 -0.305 0.000 2.526 117 S HA 0.767 5.235 4.470 -0.003 0.000 0.293 117 S C -0.858 173.376 174.600 -0.611 0.000 1.092 117 S CA -0.511 57.405 58.200 -0.473 0.000 0.980 117 S CB 1.013 63.995 63.200 -0.363 0.000 1.048 117 S HN 0.527 nan 8.310 nan 0.000 0.483 118 I N 2.214 122.352 120.570 -0.720 0.000 2.465 118 I HA 0.394 4.562 4.170 -0.003 0.000 0.291 118 I C -0.545 175.172 176.117 -0.667 0.000 1.014 118 I CA -0.580 60.380 61.300 -0.567 0.000 1.093 118 I CB 1.734 39.506 38.000 -0.380 0.000 1.267 118 I HN 0.536 nan 8.210 nan 0.000 0.431 119 C N 7.819 126.826 119.300 -0.488 0.000 2.239 119 C HA 0.556 5.014 4.460 -0.003 0.000 0.323 119 C C 0.091 174.995 174.990 -0.142 0.000 1.205 119 C CA -0.332 58.493 59.018 -0.321 0.000 1.584 119 C CB -0.298 27.330 27.740 -0.187 0.000 2.201 119 C HN 0.521 nan 8.230 nan 0.000 0.475 120 V N 7.318 127.152 119.914 -0.133 0.000 2.406 120 V HA 0.524 4.642 4.120 -0.003 0.000 0.272 120 V C 0.776 176.803 176.094 -0.111 0.000 1.043 120 V CA 0.020 62.248 62.300 -0.121 0.000 0.915 120 V CB 1.334 33.097 31.823 -0.099 0.000 0.988 120 V HN 0.969 nan 8.190 nan 0.000 0.466 121 T N 1.354 115.823 114.554 -0.140 0.000 2.926 121 T HA 0.598 4.946 4.350 -0.003 0.000 0.289 121 T C -0.582 174.088 174.700 -0.051 0.000 1.054 121 T CA -0.786 61.272 62.100 -0.070 0.000 1.015 121 T CB 1.845 70.666 68.868 -0.079 0.000 1.167 121 T HN 0.699 nan 8.240 nan 0.000 0.526 122 C N 2.199 121.489 119.300 -0.017 0.000 2.396 122 C HA 0.566 5.024 4.460 -0.003 0.000 0.321 122 C C -0.540 174.427 174.990 -0.038 0.000 1.233 122 C CA -0.626 58.393 59.018 0.002 0.000 1.440 122 C CB 0.112 27.883 27.740 0.053 0.000 2.110 122 C HN 0.992 nan 8.230 nan 0.000 0.473 123 D N 4.469 124.838 120.400 -0.051 0.000 2.393 123 D HA 0.195 4.833 4.640 -0.003 0.000 0.232 123 D C 1.113 177.421 176.300 0.013 0.000 1.192 123 D CA -0.216 53.767 54.000 -0.029 0.000 0.882 123 D CB 0.774 41.569 40.800 -0.008 0.000 1.038 123 D HN 0.579 nan 8.370 nan 0.000 0.499 124 R N 1.876 122.400 120.500 0.041 0.000 2.377 124 R HA -0.044 4.294 4.340 -0.003 0.000 0.207 124 R C 1.312 177.638 176.300 0.043 0.000 1.075 124 R CA 0.563 56.686 56.100 0.038 0.000 1.035 124 R CB -0.799 29.525 30.300 0.040 0.000 0.857 124 R HN 0.460 nan 8.270 nan 0.000 0.475 125 T N -3.823 110.776 114.554 0.074 0.000 3.337 125 T HA 0.241 4.589 4.350 -0.003 0.000 0.299 125 T C 0.498 175.186 174.700 -0.020 0.000 0.998 125 T CA -0.665 61.443 62.100 0.013 0.000 0.948 125 T CB 0.469 69.323 68.868 -0.024 0.000 1.170 125 T HN -0.007 nan 8.240 nan 0.000 0.508 126 R N 0.998 121.483 120.500 -0.024 0.000 2.784 126 R HA 0.488 4.826 4.340 -0.003 0.000 0.266 126 R C 1.293 177.547 176.300 -0.076 0.000 1.044 126 R CA 1.704 57.766 56.100 -0.064 0.000 1.151 126 R CB -0.444 29.790 30.300 -0.111 0.000 1.037 126 R HN 0.549 nan 8.270 nan 0.000 0.478 127 G N 1.117 109.867 108.800 -0.084 0.000 2.512 127 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.254 127 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.254 127 G C 0.151 175.018 174.900 -0.056 0.000 1.199 127 G CA -0.382 44.674 45.100 -0.073 0.000 0.941 127 G HN 0.974 nan 8.290 nan 0.000 0.569 128 G N -1.892 106.881 108.800 -0.045 0.000 2.702 128 G HA2 0.721 4.679 3.960 -0.003 0.000 0.254 128 G HA3 0.721 4.679 3.960 -0.003 0.000 0.254 128 G C 1.310 176.189 174.900 -0.036 0.000 1.380 128 G CA 1.236 46.313 45.100 -0.038 0.000 1.042 128 G HN 1.883 nan 8.290 nan 0.000 0.557 129 A N -1.602 121.200 122.820 -0.030 0.000 1.968 129 A HA 0.392 4.710 4.320 -0.003 0.000 0.217 129 A C 1.115 178.684 177.584 -0.025 0.000 1.169 129 A CA 1.264 53.285 52.037 -0.027 0.000 0.638 129 A CB -0.379 18.608 19.000 -0.022 0.000 0.812 129 A HN 0.448 nan 8.150 nan 0.000 0.446 130 V N -2.349 117.550 119.914 -0.024 0.000 3.302 130 V HA 0.784 4.902 4.120 -0.003 0.000 0.304 130 V C 0.070 176.145 176.094 -0.031 0.000 1.209 130 V CA 0.010 62.294 62.300 -0.027 0.000 1.032 130 V CB 1.331 33.143 31.823 -0.019 0.000 1.219 130 V HN 0.562 nan 8.190 nan 0.000 0.469 131 V N -0.455 119.437 119.914 -0.036 0.000 2.952 131 V HA 0.232 4.350 4.120 -0.003 0.000 0.262 131 V C -1.555 174.514 176.094 -0.043 0.000 1.859 131 V CA -0.691 61.589 62.300 -0.033 0.000 0.919 131 V CB 1.646 33.447 31.823 -0.035 0.000 1.378 131 V HN 0.758 nan 8.190 nan 0.000 0.440 132 L N 3.836 125.044 121.223 -0.024 0.000 2.476 132 L HA 0.614 4.952 4.340 -0.003 0.000 0.255 132 L C 1.950 178.798 176.870 -0.037 0.000 1.218 132 L CA 0.722 55.548 54.840 -0.024 0.000 0.819 132 L CB -0.112 41.950 42.059 0.005 0.000 1.119 132 L HN 1.345 nan 8.230 nan 0.000 0.485 133 G N 0.372 109.150 108.800 -0.037 0.000 4.475 133 G HA2 -0.438 3.520 3.960 -0.003 0.000 0.240 133 G HA3 -0.438 3.520 3.960 -0.003 0.000 0.240 133 G C 0.952 175.801 174.900 -0.085 0.000 1.662 133 G CA 0.924 46.005 45.100 -0.032 0.000 1.658 133 G HN 0.752 nan 8.290 nan 0.000 0.824 134 R N 2.553 123.009 120.500 -0.074 0.000 4.113 134 R HA 0.296 4.634 4.340 -0.003 0.000 0.179 134 R C 1.723 177.937 176.300 -0.143 0.000 1.781 134 R CA 1.199 57.244 56.100 -0.092 0.000 1.402 134 R CB -0.590 29.673 30.300 -0.062 0.000 1.375 134 R HN 0.667 nan 8.270 nan 0.000 0.786 135 T N -2.410 111.984 114.554 -0.267 0.000 3.114 135 T HA 0.082 4.430 4.350 -0.003 0.000 0.240 135 T C 0.968 175.412 174.700 -0.427 0.000 0.983 135 T CA 0.207 62.038 62.100 -0.448 0.000 1.151 135 T CB 0.051 68.427 68.868 -0.819 0.000 0.974 135 T HN 0.669 nan 8.240 nan 0.000 0.442 136 H N 0.226 119.297 119.070 0.001 0.000 3.398 136 H HA 0.462 5.016 4.556 -0.003 0.000 0.260 136 H C -0.245 175.081 175.328 -0.004 0.000 1.189 136 H CA -0.661 55.387 56.048 -0.000 0.000 1.145 136 H CB 0.174 29.939 29.762 0.004 0.000 1.599 136 H HN 0.297 nan 8.280 nan 0.000 0.615 137 N N 2.443 121.145 118.700 0.004 0.000 2.776 137 N HA 0.104 4.842 4.740 -0.003 0.000 0.245 137 N C -2.339 173.133 175.510 -0.064 0.000 1.121 137 N CA -1.458 51.590 53.050 -0.004 0.000 0.852 137 N CB 1.787 40.288 38.487 0.023 0.000 1.142 137 N HN 0.036 nan 8.380 nan 0.000 0.514 138 P HA -0.202 nan 4.420 nan 0.000 0.216 138 P C 1.351 178.567 177.300 -0.141 0.000 1.150 138 P CA 1.119 64.171 63.100 -0.080 0.000 0.837 138 P CB 0.333 32.002 31.700 -0.051 0.000 0.786 139 Q N -1.083 118.580 119.800 -0.228 0.000 2.173 139 Q HA -0.189 4.149 4.340 -0.003 0.000 0.208 139 Q C 1.977 177.628 176.000 -0.582 0.000 0.989 139 Q CA 1.371 56.887 55.803 -0.479 0.000 0.872 139 Q CB -0.903 27.369 28.738 -0.777 0.000 0.909 139 Q HN 0.309 nan 8.270 nan 0.000 0.420 140 M N 1.449 120.836 119.600 -0.355 0.000 2.146 140 M HA -0.200 4.278 4.480 -0.003 0.000 0.256 140 M C 1.638 177.934 176.300 -0.007 0.000 1.075 140 M CA 1.782 57.010 55.300 -0.120 0.000 1.082 140 M CB -1.526 31.070 32.600 -0.006 0.000 1.355 140 M HN 0.297 nan 8.290 nan 0.000 0.402 141 D N 0.155 120.534 120.400 -0.035 0.000 2.144 141 D HA -0.142 4.496 4.640 -0.003 0.000 0.200 141 D C 2.174 178.523 176.300 0.081 0.000 0.978 141 D CA 1.153 55.165 54.000 0.021 0.000 0.833 141 D CB -0.928 39.864 40.800 -0.014 0.000 0.961 141 D HN 0.391 nan 8.370 nan 0.000 0.470 142 L N -0.736 120.509 121.223 0.037 0.000 2.027 142 L HA -0.181 4.157 4.340 -0.003 0.000 0.206 142 L C 2.751 179.794 176.870 0.289 0.000 1.074 142 L CA 1.038 55.953 54.840 0.126 0.000 0.745 142 L CB -0.688 41.411 42.059 0.068 0.000 0.898 142 L HN -0.040 nan 8.230 nan 0.000 0.433 143 Y N 0.453 120.838 120.300 0.142 0.000 2.151 143 Y HA -0.256 4.292 4.550 -0.003 0.000 0.284 143 Y C 3.005 179.015 175.900 0.182 0.000 1.166 143 Y CA 0.943 59.134 58.100 0.152 0.000 1.163 143 Y CB -1.280 37.253 38.460 0.121 0.000 0.974 143 Y HN 0.161 nan 8.280 nan 0.000 0.511 144 S N -0.592 115.327 115.700 0.365 0.000 2.359 144 S HA -0.198 4.270 4.470 -0.003 0.000 0.224 144 S C 2.097 176.961 174.600 0.440 0.000 1.035 144 S CA 1.895 60.321 58.200 0.376 0.000 1.018 144 S CB -0.657 62.747 63.200 0.340 0.000 0.876 144 S HN 0.544 nan 8.310 nan 0.000 0.448 145 T N 2.036 116.839 114.554 0.415 0.000 2.759 145 T HA -0.067 4.281 4.350 -0.003 0.000 0.269 145 T C 1.900 176.725 174.700 0.208 0.000 1.042 145 T CA 1.244 63.562 62.100 0.364 0.000 1.140 145 T CB -0.452 68.587 68.868 0.284 0.000 0.864 145 T HN 0.213 nan 8.240 nan 0.000 0.455 146 V N 0.851 120.928 119.914 0.271 0.000 2.515 146 V HA -0.186 3.932 4.120 -0.003 0.000 0.250 146 V C 2.817 179.040 176.094 0.216 0.000 1.058 146 V CA 1.114 63.590 62.300 0.294 0.000 1.064 146 V CB -0.857 31.191 31.823 0.374 0.000 0.675 146 V HN 0.614 nan 8.190 nan 0.000 0.461 147 C N 0.285 119.692 119.300 0.177 0.000 2.413 147 C HA -0.144 4.314 4.460 -0.003 0.000 0.276 147 C C 3.118 178.123 174.990 0.025 0.000 1.248 147 C CA 0.833 59.922 59.018 0.117 0.000 1.742 147 C CB -1.367 26.452 27.740 0.132 0.000 2.017 147 C HN 0.638 nan 8.230 nan 0.000 0.481 148 A N 0.289 123.046 122.820 -0.105 0.000 1.903 148 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 148 A C 2.295 179.808 177.584 -0.119 0.000 1.191 148 A CA 2.556 54.404 52.037 -0.315 0.000 0.638 148 A CB -0.911 17.681 19.000 -0.681 0.000 0.823 148 A HN 0.385 nan 8.150 nan 0.000 0.451 149 V N -0.301 119.597 119.914 -0.027 0.000 2.295 149 V HA -0.285 3.833 4.120 -0.003 0.000 0.246 149 V C 2.763 178.967 176.094 0.184 0.000 1.049 149 V CA 2.432 64.735 62.300 0.006 0.000 1.024 149 V CB -0.756 31.034 31.823 -0.055 0.000 0.648 149 V HN 0.723 nan 8.190 nan 0.000 0.447 150 Q N 0.740 120.698 119.800 0.262 0.000 2.096 150 Q HA -0.209 4.129 4.340 -0.003 0.000 0.204 150 Q C 1.945 178.062 176.000 0.196 0.000 0.982 150 Q CA 2.144 58.130 55.803 0.304 0.000 0.850 150 Q CB -0.559 28.293 28.738 0.191 0.000 0.901 150 Q HN 0.638 nan 8.270 nan 0.000 0.422 151 N N -0.117 118.638 118.700 0.092 0.000 2.069 151 N HA -0.155 4.583 4.740 -0.003 0.000 0.191 151 N C 1.633 177.169 175.510 0.042 0.000 1.031 151 N CA 1.288 54.363 53.050 0.042 0.000 0.852 151 N CB -0.506 37.974 38.487 -0.012 0.000 1.018 151 N HN 0.331 nan 8.380 nan 0.000 0.423 152 L N -0.499 120.726 121.223 0.004 0.000 1.989 152 L HA -0.212 4.126 4.340 -0.003 0.000 0.211 152 L C 2.226 179.137 176.870 0.069 0.000 1.071 152 L CA 1.433 56.246 54.840 -0.046 0.000 0.749 152 L CB -0.296 41.668 42.059 -0.159 0.000 0.890 152 L HN 0.311 nan 8.230 nan 0.000 0.431 153 W N 0.345 121.616 121.300 -0.048 0.000 2.304 153 W HA -0.281 4.376 4.660 -0.005 0.000 0.315 153 W C 2.439 178.955 176.519 -0.006 0.000 1.233 153 W CA 2.109 59.449 57.345 -0.008 0.000 1.261 153 W CB -0.746 28.738 29.460 0.039 0.000 1.150 153 W HN 0.231 nan 8.180 nan 0.000 0.494 154 L N -0.162 121.197 121.223 0.226 0.000 2.005 154 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 154 L C 2.710 179.627 176.870 0.078 0.000 1.072 154 L CA 1.466 56.367 54.840 0.103 0.000 0.744 154 L CB -1.639 40.449 42.059 0.047 0.000 0.895 154 L HN -0.147 nan 8.230 nan 0.000 0.433 155 A N 0.327 123.182 122.820 0.057 0.000 1.940 155 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 155 A C 2.546 180.148 177.584 0.029 0.000 1.176 155 A CA 1.920 53.973 52.037 0.027 0.000 0.631 155 A CB -0.701 18.297 19.000 -0.002 0.000 0.814 155 A HN 0.429 nan 8.150 nan 0.000 0.446 156 A N -0.000 122.846 122.820 0.045 0.000 1.858 156 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 156 A C 2.163 179.790 177.584 0.071 0.000 1.190 156 A CA 2.178 54.235 52.037 0.034 0.000 0.617 156 A CB -0.513 18.509 19.000 0.038 0.000 0.827 156 A HN 0.509 nan 8.150 nan 0.000 0.443 157 R N 0.339 120.909 120.500 0.116 0.000 2.096 157 R HA -0.144 4.194 4.340 -0.003 0.000 0.240 157 R C 2.115 178.460 176.300 0.076 0.000 1.139 157 R CA 2.296 58.459 56.100 0.105 0.000 0.952 157 R CB -0.982 29.373 30.300 0.093 0.000 0.854 157 R HN 0.409 nan 8.270 nan 0.000 0.436 158 A N 0.802 123.658 122.820 0.060 0.000 1.883 158 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 158 A C 1.811 179.428 177.584 0.055 0.000 1.186 158 A CA 1.803 53.868 52.037 0.048 0.000 0.624 158 A CB -0.570 18.450 19.000 0.034 0.000 0.822 158 A HN 0.448 nan 8.150 nan 0.000 0.444 159 E N -0.911 119.322 120.200 0.054 0.000 2.516 159 E HA 0.097 4.445 4.350 -0.003 0.000 0.199 159 E C 1.229 177.906 176.600 0.129 0.000 1.069 159 E CA 0.682 57.125 56.400 0.071 0.000 0.876 159 E CB -0.544 29.175 29.700 0.032 0.000 0.843 159 E HN 0.853 nan 8.360 nan 0.000 0.530 160 G N 0.801 109.673 108.800 0.119 0.000 2.153 160 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.252 160 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.252 160 G C 0.331 175.348 174.900 0.197 0.000 0.994 160 G CA 0.464 45.665 45.100 0.167 0.000 0.698 160 G HN 0.191 nan 8.290 nan 0.000 0.521 161 V N 0.335 120.296 119.914 0.078 0.000 2.532 161 V HA 0.764 4.882 4.120 -0.003 0.000 0.295 161 V C 1.145 177.278 176.094 0.065 0.000 1.041 161 V CA 0.023 62.305 62.300 -0.031 0.000 0.926 161 V CB 1.719 33.424 31.823 -0.197 0.000 0.992 161 V HN 0.671 nan 8.190 nan 0.000 0.457 162 G N 2.912 111.785 108.800 0.123 0.000 2.425 162 G HA2 0.591 4.549 3.960 -0.003 0.000 0.302 162 G HA3 0.591 4.549 3.960 -0.003 0.000 0.302 162 G C -1.058 174.000 174.900 0.264 0.000 1.159 162 G CA -0.313 44.899 45.100 0.186 0.000 0.865 162 G HN 0.588 nan 8.290 nan 0.000 0.515 163 V N 0.077 120.120 119.914 0.215 0.000 2.841 163 V HA 0.858 4.976 4.120 -0.003 0.000 0.310 163 V C 0.291 176.415 176.094 0.051 0.000 1.090 163 V CA -0.438 61.874 62.300 0.019 0.000 0.930 163 V CB 2.191 33.778 31.823 -0.393 0.000 1.014 163 V HN 1.167 nan 8.190 nan 0.000 0.425 164 G N 1.997 110.813 108.800 0.028 0.000 2.732 164 G HA2 0.492 4.450 3.960 -0.003 0.000 0.295 164 G HA3 0.492 4.450 3.960 -0.003 0.000 0.295 164 G C -1.771 173.152 174.900 0.038 0.000 1.456 164 G CA -0.433 44.742 45.100 0.125 0.000 1.050 164 G HN 0.601 nan 8.290 nan 0.000 0.525 165 W N 4.350 125.561 121.300 -0.149 0.000 2.335 165 W HA 0.569 5.225 4.660 -0.005 0.000 0.306 165 W C -1.118 175.440 176.519 0.065 0.000 1.216 165 W CA -0.835 56.461 57.345 -0.082 0.000 1.237 165 W CB 1.441 30.861 29.460 -0.066 0.000 1.243 165 W HN 0.252 nan 8.180 nan 0.000 0.493 166 V N 6.375 126.632 119.914 0.572 0.000 2.417 166 V HA 0.250 4.368 4.120 -0.003 0.000 0.291 166 V C 0.635 176.880 176.094 0.251 0.000 1.024 166 V CA -0.229 62.276 62.300 0.341 0.000 0.861 166 V CB 1.502 33.487 31.823 0.269 0.000 0.985 166 V HN 0.604 nan 8.190 nan 0.000 0.436 167 S N 3.302 118.940 115.700 -0.103 0.000 2.787 167 S HA 0.367 4.835 4.470 -0.003 0.000 0.255 167 S C 0.156 174.339 174.600 -0.695 0.000 1.051 167 S CA -0.157 57.858 58.200 -0.308 0.000 1.124 167 S CB -0.064 63.136 63.200 -0.000 0.000 1.104 167 S HN 0.509 nan 8.310 nan 0.000 0.623 168 I N 4.308 124.459 120.570 -0.699 0.000 2.243 168 I HA 0.439 4.607 4.170 -0.003 0.000 0.297 168 I C -0.948 174.813 176.117 -0.594 0.000 1.161 168 I CA -0.378 60.633 61.300 -0.482 0.000 1.298 168 I CB -0.574 37.323 38.000 -0.171 0.000 1.475 168 I HN 0.367 nan 8.210 nan 0.000 0.561 169 F N 2.890 122.751 119.950 -0.149 0.000 2.780 169 F HA 0.269 4.794 4.527 -0.004 0.000 0.320 169 F C -0.803 174.853 175.800 -0.239 0.000 1.118 169 F CA -1.534 56.301 58.000 -0.275 0.000 0.964 169 F CB 0.099 39.007 39.000 -0.154 0.000 1.249 169 F HN 0.089 nan 8.300 nan 0.000 0.455 170 H N 2.411 121.629 119.070 0.247 0.000 3.026 170 H HA 0.094 4.649 4.556 -0.003 0.000 0.289 170 H C 1.191 176.593 175.328 0.123 0.000 1.022 170 H CA 0.989 57.121 56.048 0.141 0.000 1.477 170 H CB 1.269 31.062 29.762 0.052 0.000 1.510 170 H HN 1.004 nan 8.280 nan 0.000 0.535 171 E N 2.867 123.210 120.200 0.239 0.000 2.114 171 E HA -0.242 4.106 4.350 -0.003 0.000 0.199 171 E C 1.765 178.402 176.600 0.061 0.000 1.008 171 E CA 1.830 58.316 56.400 0.143 0.000 0.810 171 E CB 0.318 30.109 29.700 0.151 0.000 0.739 171 E HN 0.721 nan 8.360 nan 0.000 0.456 172 S N 0.477 116.223 115.700 0.077 0.000 2.365 172 S HA -0.271 4.197 4.470 -0.003 0.000 0.225 172 S C 1.818 176.423 174.600 0.009 0.000 1.039 172 S CA 1.547 59.768 58.200 0.035 0.000 1.033 172 S CB -0.550 62.667 63.200 0.029 0.000 0.887 172 S HN 0.354 nan 8.310 nan 0.000 0.447 173 E N 0.917 121.128 120.200 0.018 0.000 2.023 173 E HA -0.110 4.238 4.350 -0.003 0.000 0.196 173 E C 2.185 178.737 176.600 -0.079 0.000 1.003 173 E CA 1.468 57.857 56.400 -0.019 0.000 0.809 173 E CB -0.323 29.377 29.700 0.000 0.000 0.755 173 E HN 0.423 nan 8.360 nan 0.000 0.449 174 I N 1.570 122.044 120.570 -0.160 0.000 2.208 174 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 174 I C 2.130 178.193 176.117 -0.090 0.000 1.097 174 I CA 1.509 62.671 61.300 -0.230 0.000 1.363 174 I CB -0.879 36.849 38.000 -0.452 0.000 1.051 174 I HN 0.120 nan 8.210 nan 0.000 0.413 175 K N 0.824 121.194 120.400 -0.051 0.000 2.057 175 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 175 K C 2.241 178.831 176.600 -0.017 0.000 1.049 175 K CA 1.571 57.846 56.287 -0.020 0.000 0.931 175 K CB -0.194 32.300 32.500 -0.009 0.000 0.714 175 K HN 0.288 nan 8.250 nan 0.000 0.440 176 A N 1.716 124.525 122.820 -0.019 0.000 1.873 176 A HA -0.127 4.191 4.320 -0.003 0.000 0.215 176 A C 2.124 179.701 177.584 -0.012 0.000 1.186 176 A CA 1.242 53.271 52.037 -0.013 0.000 0.616 176 A CB -0.628 18.365 19.000 -0.013 0.000 0.823 176 A HN 0.183 nan 8.150 nan 0.000 0.442 177 I N -0.649 119.908 120.570 -0.022 0.000 2.454 177 I HA -0.202 3.966 4.170 -0.003 0.000 0.254 177 I C 1.823 177.946 176.117 0.011 0.000 1.156 177 I CA 0.997 62.290 61.300 -0.012 0.000 1.433 177 I CB -0.145 37.835 38.000 -0.034 0.000 1.082 177 I HN 0.262 nan 8.210 nan 0.000 0.432 178 L N -0.069 121.162 121.223 0.013 0.000 2.616 178 L HA 0.273 4.611 4.340 -0.003 0.000 0.229 178 L C 1.214 178.090 176.870 0.009 0.000 1.110 178 L CA 0.201 55.057 54.840 0.026 0.000 0.884 178 L CB 0.136 42.223 42.059 0.046 0.000 1.115 178 L HN 0.403 nan 8.230 nan 0.000 0.481 179 G N 1.960 110.761 108.800 0.001 0.000 2.298 179 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.287 179 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.287 179 G C -0.041 174.853 174.900 -0.010 0.000 1.075 179 G CA -0.053 45.045 45.100 -0.003 0.000 0.960 179 G HN 0.289 nan 8.290 nan 0.000 0.502 180 I N 0.701 121.260 120.570 -0.018 0.000 2.365 180 I HA 0.276 4.444 4.170 -0.003 0.000 0.291 180 I C -1.405 174.682 176.117 -0.050 0.000 1.004 180 I CA -2.410 58.865 61.300 -0.041 0.000 1.311 180 I CB 1.232 39.205 38.000 -0.045 0.000 1.401 180 I HN -0.045 nan 8.210 nan 0.000 0.491 181 P HA -0.037 nan 4.420 nan 0.000 0.269 181 P C -0.126 177.123 177.300 -0.086 0.000 1.211 181 P CA -0.046 63.020 63.100 -0.056 0.000 0.781 181 P CB 0.428 32.082 31.700 -0.077 0.000 0.877 182 D N -0.496 119.896 120.400 -0.012 0.000 2.347 182 D HA -0.136 4.502 4.640 -0.003 0.000 0.213 182 D C 1.222 177.525 176.300 0.005 0.000 0.985 182 D CA 1.043 55.041 54.000 -0.004 0.000 0.879 182 D CB -1.110 39.705 40.800 0.024 0.000 0.919 182 D HN 0.625 nan 8.370 nan 0.000 0.526 183 H N -0.726 118.342 119.070 -0.003 0.000 2.551 183 H HA 0.304 4.858 4.556 -0.003 0.000 0.266 183 H C -0.089 175.234 175.328 -0.009 0.000 0.977 183 H CA -0.115 55.929 56.048 -0.008 0.000 1.163 183 H CB -0.149 29.604 29.762 -0.014 0.000 1.381 183 H HN -0.046 nan 8.280 nan 0.000 0.581 184 V N 0.932 120.548 119.914 -0.498 0.000 2.547 184 V HA 0.250 4.368 4.120 -0.003 0.000 0.299 184 V C -0.128 175.878 176.094 -0.147 0.000 1.040 184 V CA -0.890 61.185 62.300 -0.375 0.000 0.913 184 V CB 1.755 33.318 31.823 -0.434 0.000 0.992 184 V HN 0.521 nan 8.190 nan 0.000 0.449 185 E N 3.372 123.527 120.200 -0.076 0.000 2.238 185 E HA 0.560 4.908 4.350 -0.003 0.000 0.267 185 E C -1.206 175.407 176.600 0.021 0.000 0.887 185 E CA -0.775 55.620 56.400 -0.008 0.000 0.769 185 E CB 1.794 31.508 29.700 0.023 0.000 1.187 185 E HN 0.619 nan 8.360 nan 0.000 0.416 186 I N 4.859 125.465 120.570 0.060 0.000 2.352 186 I HA 0.059 4.227 4.170 -0.003 0.000 0.290 186 I C 0.712 176.923 176.117 0.157 0.000 1.036 186 I CA -0.260 61.098 61.300 0.097 0.000 1.336 186 I CB 1.260 39.341 38.000 0.135 0.000 1.407 186 I HN 0.543 nan 8.210 nan 0.000 0.497 187 V N 5.886 125.882 119.914 0.138 0.000 2.581 187 V HA 0.281 4.399 4.120 -0.003 0.000 0.240 187 V C 0.711 176.961 176.094 0.259 0.000 1.054 187 V CA 0.905 63.332 62.300 0.212 0.000 1.076 187 V CB 0.227 32.146 31.823 0.160 0.000 0.748 187 V HN 0.840 nan 8.190 nan 0.000 0.474 188 A N -1.306 121.522 122.820 0.014 0.000 2.574 188 A HA 0.579 4.896 4.320 -0.003 0.000 0.297 188 A C -2.104 175.388 177.584 -0.154 0.000 1.062 188 A CA -0.418 51.461 52.037 -0.263 0.000 0.686 188 A CB 1.390 19.579 19.000 -1.353 0.000 1.285 188 A HN 0.273 nan 8.150 nan 0.000 0.403 189 W N 4.053 125.244 121.300 -0.181 0.000 2.417 189 W HA 0.647 5.306 4.660 -0.002 0.000 0.315 189 W C -2.346 174.051 176.519 -0.203 0.000 1.045 189 W CA -0.625 56.691 57.345 -0.048 0.000 1.221 189 W CB 1.138 30.768 29.460 0.284 0.000 1.309 189 W HN 0.602 nan 8.180 nan 0.000 0.453 190 L N 6.949 127.786 121.223 -0.643 0.000 2.356 190 L HA 0.378 4.716 4.340 -0.003 0.000 0.277 190 L C -0.308 176.293 176.870 -0.450 0.000 0.996 190 L CA -0.692 53.861 54.840 -0.478 0.000 0.822 190 L CB 1.827 43.561 42.059 -0.541 0.000 1.256 190 L HN 0.249 nan 8.230 nan 0.000 0.413 191 C N 4.148 123.341 119.300 -0.177 0.000 2.369 191 C HA 0.701 5.159 4.460 -0.003 0.000 0.358 191 C C 0.122 174.911 174.990 -0.335 0.000 1.274 191 C CA -0.455 58.425 59.018 -0.229 0.000 1.935 191 C CB 0.590 28.274 27.740 -0.093 0.000 2.431 191 C HN 0.468 nan 8.230 nan 0.000 0.545 192 L N 2.752 123.676 121.223 -0.498 0.000 2.388 192 L HA 0.947 5.285 4.340 -0.003 0.000 0.264 192 L C 0.303 176.901 176.870 -0.453 0.000 0.998 192 L CA 0.229 54.852 54.840 -0.361 0.000 0.817 192 L CB 1.873 43.753 42.059 -0.298 0.000 1.338 192 L HN 0.949 nan 8.230 nan 0.000 0.414 193 G N 0.648 109.371 108.800 -0.127 0.000 2.429 193 G HA2 0.404 4.362 3.960 -0.003 0.000 0.300 193 G HA3 0.404 4.362 3.960 -0.003 0.000 0.300 193 G C -1.362 173.630 174.900 0.154 0.000 1.598 193 G CA -0.800 44.295 45.100 -0.009 0.000 0.863 193 G HN 0.155 nan 8.290 nan 0.000 0.614 194 F N -0.021 120.012 119.950 0.138 0.000 2.628 194 F HA 0.423 4.946 4.527 -0.008 0.000 0.346 194 F C 1.270 177.145 175.800 0.126 0.000 1.188 194 F CA 0.816 58.880 58.000 0.106 0.000 1.376 194 F CB 1.156 40.191 39.000 0.059 0.000 1.104 194 F HN 0.555 nan 8.300 nan 0.000 0.616 195 V N -1.134 118.952 119.914 0.285 0.000 2.969 195 V HA 0.471 4.589 4.120 -0.003 0.000 0.304 195 V C -0.970 175.189 176.094 0.108 0.000 1.192 195 V CA -0.852 61.534 62.300 0.144 0.000 0.962 195 V CB 2.110 33.961 31.823 0.047 0.000 1.045 195 V HN 0.654 nan 8.190 nan 0.000 0.428 196 D N 2.127 122.561 120.400 0.058 0.000 2.407 196 D HA 0.269 4.907 4.640 -0.003 0.000 0.208 196 D C 0.465 176.766 176.300 0.001 0.000 1.083 196 D CA 0.395 54.412 54.000 0.028 0.000 0.844 196 D CB 0.569 41.376 40.800 0.012 0.000 0.967 196 D HN 0.670 nan 8.370 nan 0.000 0.506 197 R N 0.308 120.800 120.500 -0.015 0.000 2.621 197 R HA 0.720 5.058 4.340 -0.003 0.000 0.292 197 R C -0.775 175.494 176.300 -0.052 0.000 0.969 197 R CA -0.603 55.465 56.100 -0.052 0.000 0.887 197 R CB 2.510 32.757 30.300 -0.087 0.000 1.180 197 R HN -0.131 nan 8.270 nan 0.000 0.450 198 L N 2.434 123.622 121.223 -0.059 0.000 2.445 198 L HA 0.453 4.791 4.340 -0.003 0.000 0.262 198 L C -0.923 175.931 176.870 -0.027 0.000 0.974 198 L CA -1.110 53.728 54.840 -0.003 0.000 0.822 198 L CB 1.976 44.060 42.059 0.042 0.000 1.339 198 L HN 0.530 nan 8.230 nan 0.000 0.409 199 Y N 1.103 121.396 120.300 -0.012 0.000 2.457 199 Y HA -0.032 4.516 4.550 -0.004 0.000 0.341 199 Y C 1.303 177.200 175.900 -0.004 0.000 1.240 199 Y CA 0.343 58.438 58.100 -0.008 0.000 1.437 199 Y CB 0.670 39.125 38.460 -0.008 0.000 1.328 199 Y HN 0.550 nan 8.280 nan 0.000 0.588 200 Q N 1.119 121.001 119.800 0.137 0.000 2.403 200 Q HA 0.047 4.385 4.340 -0.003 0.000 0.203 200 Q C -0.503 175.544 176.000 0.077 0.000 0.932 200 Q CA 0.332 56.181 55.803 0.078 0.000 0.945 200 Q CB 0.300 29.064 28.738 0.043 0.000 1.045 200 Q HN 0.708 nan 8.270 nan 0.000 0.511 201 E N -1.027 119.239 120.200 0.110 0.000 2.445 201 E HA 0.418 4.766 4.350 -0.003 0.000 0.279 201 E C -2.981 173.646 176.600 0.045 0.000 1.018 201 E CA -2.716 53.721 56.400 0.062 0.000 0.816 201 E CB 0.916 30.646 29.700 0.050 0.000 1.356 201 E HN -0.294 nan 8.360 nan 0.000 0.462 202 P HA -0.054 nan 4.420 nan 0.000 0.263 202 P C 0.124 177.344 177.300 -0.133 0.000 1.195 202 P CA 0.364 63.430 63.100 -0.058 0.000 0.762 202 P CB 0.643 32.320 31.700 -0.038 0.000 0.799 203 E N 2.941 122.942 120.200 -0.331 0.000 2.070 203 E HA -0.229 4.119 4.350 -0.003 0.000 0.197 203 E C 1.443 177.868 176.600 -0.291 0.000 1.004 203 E CA 1.205 57.216 56.400 -0.648 0.000 0.805 203 E CB -0.223 28.893 29.700 -0.974 0.000 0.744 203 E HN 0.241 nan 8.360 nan 0.000 0.451 204 L N 0.364 121.481 121.223 -0.176 0.000 2.261 204 L HA -0.163 4.175 4.340 -0.003 0.000 0.216 204 L C 2.059 178.963 176.870 0.057 0.000 1.114 204 L CA 1.799 56.612 54.840 -0.045 0.000 0.777 204 L CB -0.553 41.496 42.059 -0.015 0.000 0.910 204 L HN 0.231 nan 8.230 nan 0.000 0.440 205 A N -1.552 121.272 122.820 0.007 0.000 1.887 205 A HA 0.127 4.445 4.320 -0.003 0.000 0.212 205 A C 2.445 180.044 177.584 0.025 0.000 1.198 205 A CA 0.995 53.049 52.037 0.029 0.000 0.628 205 A CB -0.850 18.158 19.000 0.014 0.000 0.847 205 A HN 0.362 nan 8.150 nan 0.000 0.449 206 A N 0.584 123.409 122.820 0.008 0.000 1.873 206 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 206 A C 1.863 179.475 177.584 0.046 0.000 1.193 206 A CA 1.974 54.038 52.037 0.044 0.000 0.629 206 A CB -0.603 18.454 19.000 0.095 0.000 0.826 206 A HN 0.488 nan 8.150 nan 0.000 0.447 207 K N -0.489 119.927 120.400 0.026 0.000 2.665 207 K HA 0.201 4.519 4.320 -0.003 0.000 0.196 207 K C 0.837 177.482 176.600 0.076 0.000 1.021 207 K CA 0.393 56.708 56.287 0.047 0.000 1.066 207 K CB -0.672 31.840 32.500 0.019 0.000 0.849 207 K HN 0.729 nan 8.250 nan 0.000 0.500 208 G N 1.220 110.059 108.800 0.064 0.000 2.356 208 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.296 208 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.296 208 G C 0.206 175.145 174.900 0.065 0.000 1.022 208 G CA 0.334 45.462 45.100 0.047 0.000 0.961 208 G HN 0.660 nan 8.290 nan 0.000 0.510 209 W N -0.055 121.211 121.300 -0.058 0.000 2.683 209 W HA 0.345 5.002 4.660 -0.004 0.000 0.267 209 W C 0.769 177.259 176.519 -0.049 0.000 1.243 209 W CA 0.926 58.230 57.345 -0.068 0.000 1.380 209 W CB 0.442 29.849 29.460 -0.088 0.000 1.063 209 W HN 0.359 nan 8.180 nan 0.000 0.599 210 R N 1.379 121.874 120.500 -0.009 0.000 2.736 210 R HA 0.067 4.405 4.340 -0.003 0.000 0.250 210 R C -0.833 175.472 176.300 0.008 0.000 1.098 210 R CA -0.477 55.585 56.100 -0.063 0.000 0.978 210 R CB 1.034 31.345 30.300 0.018 0.000 1.263 210 R HN -0.192 nan 8.270 nan 0.000 0.460 211 Q N 1.787 121.575 119.800 -0.020 0.000 2.199 211 Q HA 0.319 4.657 4.340 -0.003 0.000 0.232 211 Q C -0.495 175.502 176.000 -0.004 0.000 0.969 211 Q CA -0.638 55.160 55.803 -0.009 0.000 0.925 211 Q CB 1.046 29.772 28.738 -0.020 0.000 1.198 211 Q HN 0.495 nan 8.270 nan 0.000 0.494 212 R N 0.559 121.055 120.500 -0.006 0.000 2.347 212 R HA 0.262 4.600 4.340 -0.003 0.000 0.304 212 R C -0.584 175.705 176.300 -0.018 0.000 1.072 212 R CA -0.005 56.089 56.100 -0.011 0.000 0.980 212 R CB -0.147 30.146 30.300 -0.012 0.000 0.986 212 R HN 0.483 nan 8.270 nan 0.000 0.448 213 L N 6.691 127.901 121.223 -0.021 0.000 2.439 213 L HA 0.332 4.670 4.340 -0.003 0.000 0.269 213 L C -1.457 175.390 176.870 -0.038 0.000 1.179 213 L CA -1.861 52.962 54.840 -0.029 0.000 0.828 213 L CB 0.609 42.650 42.059 -0.031 0.000 1.106 213 L HN 0.657 nan 8.230 nan 0.000 0.467 214 P HA 0.000 nan 4.420 nan 0.000 0.275 214 P C 0.495 177.754 177.300 -0.068 0.000 1.276 214 P CA -0.428 62.643 63.100 -0.048 0.000 0.782 214 P CB 1.296 32.969 31.700 -0.045 0.000 0.851 215 L N 5.335 126.518 121.223 -0.067 0.000 2.081 215 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 215 L C 2.370 179.172 176.870 -0.114 0.000 1.080 215 L CA 2.051 56.839 54.840 -0.087 0.000 0.754 215 L CB -1.132 40.887 42.059 -0.067 0.000 0.893 215 L HN 0.489 nan 8.230 nan 0.000 0.433 216 E N -0.231 119.914 120.200 -0.092 0.000 2.187 216 E HA -0.272 4.076 4.350 -0.003 0.000 0.199 216 E C 0.395 176.918 176.600 -0.129 0.000 1.004 216 E CA 1.635 57.978 56.400 -0.094 0.000 0.813 216 E CB -0.835 28.827 29.700 -0.064 0.000 0.736 216 E HN 0.784 nan 8.360 nan 0.000 0.468 217 D N -0.026 120.288 120.400 -0.143 0.000 2.643 217 D HA 0.168 4.806 4.640 -0.003 0.000 0.244 217 D C 1.046 177.160 176.300 -0.311 0.000 1.257 217 D CA -0.267 53.627 54.000 -0.177 0.000 0.831 217 D CB 0.056 40.798 40.800 -0.095 0.000 1.043 217 D HN 0.271 nan 8.370 nan 0.000 0.488 218 L N -0.610 120.382 121.223 -0.385 0.000 2.920 218 L HA 0.266 4.604 4.340 -0.003 0.000 0.257 218 L C -0.190 176.252 176.870 -0.713 0.000 1.150 218 L CA -0.070 54.471 54.840 -0.498 0.000 0.959 218 L CB 1.130 43.031 42.059 -0.264 0.000 1.321 218 L HN -0.090 nan 8.230 nan 0.000 0.555 219 V N 0.734 120.292 119.914 -0.594 0.000 2.370 219 V HA 0.361 4.479 4.120 -0.003 0.000 0.279 219 V C -0.447 175.377 176.094 -0.449 0.000 1.029 219 V CA -0.347 61.686 62.300 -0.445 0.000 0.870 219 V CB 1.054 32.751 31.823 -0.209 0.000 0.984 219 V HN -0.083 nan 8.190 nan 0.000 0.451 220 F N 1.944 121.820 119.950 -0.122 0.000 2.507 220 F HA 0.593 5.119 4.527 -0.002 0.000 0.327 220 F C 0.582 176.347 175.800 -0.059 0.000 1.068 220 F CA -1.277 56.646 58.000 -0.128 0.000 0.965 220 F CB 1.431 40.312 39.000 -0.197 0.000 1.192 220 F HN 0.345 nan 8.300 nan 0.000 0.476 221 E N 1.832 122.135 120.200 0.172 0.000 2.092 221 E HA 0.185 4.533 4.350 -0.003 0.000 0.271 221 E C 0.113 176.757 176.600 0.073 0.000 0.919 221 E CA -0.101 56.354 56.400 0.091 0.000 0.760 221 E CB 1.315 31.048 29.700 0.056 0.000 1.106 221 E HN 0.572 nan 8.360 nan 0.000 0.408 222 E N 0.525 120.770 120.200 0.075 0.000 3.812 222 E HA -0.223 4.125 4.350 -0.003 0.000 0.321 222 E C 0.318 176.957 176.600 0.066 0.000 0.674 222 E CA 1.743 58.181 56.400 0.062 0.000 1.113 222 E CB -0.938 28.786 29.700 0.041 0.000 1.602 222 E HN 0.733 nan 8.360 nan 0.000 0.440 223 G N -0.841 107.998 108.800 0.066 0.000 2.732 223 G HA2 0.319 4.277 3.960 -0.003 0.000 0.296 223 G HA3 0.319 4.277 3.960 -0.003 0.000 0.296 223 G C -1.104 173.797 174.900 0.002 0.000 1.448 223 G CA -0.219 44.916 45.100 0.058 0.000 0.911 223 G HN 0.112 nan 8.290 nan 0.000 0.528 224 W N 1.697 122.892 121.300 -0.174 0.000 2.377 224 W HA 0.293 4.951 4.660 -0.004 0.000 0.341 224 W C 1.215 177.252 176.519 -0.803 0.000 1.240 224 W CA 2.138 59.231 57.345 -0.419 0.000 1.311 224 W CB 0.448 29.764 29.460 -0.240 0.000 1.175 224 W HN 1.789 nan 8.180 nan 0.000 0.571 225 G N 3.067 110.170 108.800 -2.829 0.000 2.200 225 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.267 225 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.267 225 G C -0.432 173.943 174.900 -0.875 0.000 0.993 225 G CA 0.363 44.235 45.100 -2.047 0.000 0.701 225 G HN 0.549 nan 8.290 nan 0.000 0.524 226 V N 1.940 121.491 119.914 -0.605 0.000 2.350 226 V HA 0.547 4.665 4.120 -0.003 0.000 0.276 226 V C 0.812 176.948 176.094 0.070 0.000 1.028 226 V CA -1.120 61.091 62.300 -0.148 0.000 0.860 226 V CB 1.313 33.087 31.823 -0.082 0.000 0.990 226 V HN 0.289 nan 8.190 nan 0.000 0.453 227 R N 0.000 120.547 120.500 0.079 0.000 2.786 227 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 227 R CA 0.000 56.157 56.100 0.095 0.000 0.921 227 R CB 0.000 30.333 30.300 0.055 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535