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 3h2u_1_B DATA FIRST_RESID 39 DATA SEQUENCE LDPEEIRKRL EHTERQFRNR RKILIRGLPG DVTNQEVHDL LSDYELKYCF DATA SEQUENCE VDKYKGTAFV TLLNGEQAEA AINAFHQSRL RERELSVQLQ PTDALLCVAN DATA SEQUENCE LPPSLTQQQF EELVRPFGSL ERCFLVYSER TGQSKGYGFA EYMKKDSAAR DATA SEQUENCE AKSDLLGKPL GPRTLYVHWT DAGQLTPALL HSRCLCVDRL PPGFNDVDAL DATA SEQUENCE cRALSAVHSP TFcQLACGQD GQLKGFAVLE YETAEMAEEA QQQADGLSLG DATA SEQUENCE GSHLRVSFCA PGPPGRSMLA ALIAAQATA 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 39 L HA 0.000 nan 4.340 nan 0.000 0.249 39 L C 0.000 176.852 176.870 -0.030 0.000 1.165 39 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 39 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 40 D N 5.468 125.848 120.400 -0.033 0.000 2.346 40 D HA 0.126 4.766 4.640 0.000 0.000 0.236 40 D C -1.494 174.783 176.300 -0.037 0.000 1.259 40 D CA -0.151 53.830 54.000 -0.031 0.000 0.898 40 D CB 1.069 41.851 40.800 -0.031 0.000 1.178 40 D HN 0.321 nan 8.370 nan 0.000 0.457 41 P HA 0.089 nan 4.420 nan 0.000 0.272 41 P C 0.449 177.727 177.300 -0.037 0.000 1.276 41 P CA 0.261 63.340 63.100 -0.034 0.000 0.871 41 P CB 0.616 32.301 31.700 -0.025 0.000 1.313 42 E N 0.705 120.884 120.200 -0.034 0.000 2.318 42 E HA -0.104 4.246 4.350 0.000 0.000 0.193 42 E C 1.915 178.489 176.600 -0.043 0.000 0.998 42 E CA 0.697 57.078 56.400 -0.031 0.000 0.859 42 E CB -0.177 29.509 29.700 -0.023 0.000 0.812 42 E HN 0.106 nan 8.360 nan 0.000 0.492 43 E N 0.054 120.221 120.200 -0.055 0.000 2.060 43 E HA 0.006 4.356 4.350 0.000 0.000 0.189 43 E C 1.883 178.412 176.600 -0.119 0.000 0.974 43 E CA 0.892 57.245 56.400 -0.078 0.000 0.808 43 E CB -0.285 29.369 29.700 -0.076 0.000 0.768 43 E HN 0.250 nan 8.360 nan 0.000 0.453 44 I N 1.385 121.887 120.570 -0.113 0.000 2.118 44 I HA -0.373 3.797 4.170 0.000 0.000 0.241 44 I C 2.700 178.740 176.117 -0.128 0.000 1.070 44 I CA 2.121 63.337 61.300 -0.141 0.000 1.327 44 I CB -0.536 37.409 38.000 -0.092 0.000 1.034 44 I HN 0.240 nan 8.210 nan 0.000 0.405 45 R N 2.314 122.767 120.500 -0.078 0.000 2.096 45 R HA -0.214 4.126 4.340 0.000 0.000 0.235 45 R C 2.137 178.410 176.300 -0.045 0.000 1.127 45 R CA 1.896 57.965 56.100 -0.052 0.000 0.968 45 R CB -0.539 29.741 30.300 -0.032 0.000 0.861 45 R HN 0.364 nan 8.270 nan 0.000 0.440 46 K N 0.672 121.042 120.400 -0.051 0.000 2.097 46 K HA -0.066 4.254 4.320 0.000 0.000 0.205 46 K C 2.030 178.619 176.600 -0.018 0.000 1.050 46 K CA 1.229 57.502 56.287 -0.023 0.000 0.938 46 K CB -0.118 32.369 32.500 -0.022 0.000 0.718 46 K HN 0.178 nan 8.250 nan 0.000 0.442 47 R N 0.708 121.131 120.500 -0.129 0.000 2.082 47 R HA -0.001 4.339 4.340 0.000 0.000 0.228 47 R C 2.436 178.705 176.300 -0.052 0.000 1.140 47 R CA 1.972 57.924 56.100 -0.247 0.000 0.920 47 R CB -0.838 29.006 30.300 -0.761 0.000 0.828 47 R HN 0.180 nan 8.270 nan 0.000 0.430 48 L N 0.795 121.965 121.223 -0.089 0.000 2.089 48 L HA -0.276 4.064 4.340 0.000 0.000 0.213 48 L C 2.575 179.484 176.870 0.064 0.000 1.079 48 L CA 1.596 56.463 54.840 0.045 0.000 0.758 48 L CB -0.553 41.507 42.059 0.002 0.000 0.891 48 L HN 0.428 nan 8.230 nan 0.000 0.433 49 E N -0.700 119.527 120.200 0.045 0.000 2.028 49 E HA -0.272 4.078 4.350 0.000 0.000 0.191 49 E C 2.295 178.940 176.600 0.075 0.000 0.988 49 E CA 1.037 57.463 56.400 0.044 0.000 0.799 49 E CB -0.083 29.637 29.700 0.032 0.000 0.755 49 E HN 0.446 nan 8.360 nan 0.000 0.447 50 H N 0.029 119.121 119.070 0.036 0.000 2.319 50 H HA -0.102 4.454 4.556 0.000 0.000 0.299 50 H C 1.963 177.336 175.328 0.076 0.000 1.092 50 H CA 2.009 58.096 56.048 0.066 0.000 1.302 50 H CB -0.150 29.671 29.762 0.098 0.000 1.373 50 H HN 0.185 nan 8.280 nan 0.000 0.497 51 T N 1.121 115.858 114.554 0.305 0.000 2.759 51 T HA -0.124 4.226 4.350 0.000 0.000 0.269 51 T C 1.886 176.514 174.700 -0.121 0.000 1.042 51 T CA 1.348 63.542 62.100 0.156 0.000 1.140 51 T CB 0.022 69.010 68.868 0.199 0.000 0.864 51 T HN 0.383 nan 8.240 nan 0.000 0.455 52 E N 0.892 121.061 120.200 -0.050 0.000 2.046 52 E HA -0.016 4.334 4.350 0.000 0.000 0.190 52 E C 2.562 179.125 176.600 -0.062 0.000 0.982 52 E CA 0.720 57.092 56.400 -0.047 0.000 0.800 52 E CB -0.207 29.489 29.700 -0.007 0.000 0.756 52 E HN 0.395 nan 8.360 nan 0.000 0.449 53 R N 0.492 120.942 120.500 -0.083 0.000 2.119 53 R HA -0.184 4.156 4.340 0.000 0.000 0.246 53 R C 2.331 178.557 176.300 -0.122 0.000 1.146 53 R CA 1.318 57.350 56.100 -0.113 0.000 0.962 53 R CB -0.131 30.065 30.300 -0.173 0.000 0.863 53 R HN 0.224 nan 8.270 nan 0.000 0.442 54 Q N -0.211 119.513 119.800 -0.126 0.000 1.990 54 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 54 Q C 1.937 177.889 176.000 -0.081 0.000 0.980 54 Q CA 1.343 57.129 55.803 -0.029 0.000 0.832 54 Q CB -0.560 28.282 28.738 0.173 0.000 0.897 54 Q HN 0.356 nan 8.270 nan 0.000 0.427 55 F N 1.902 121.529 119.950 -0.537 0.000 2.250 55 F HA -0.195 4.332 4.527 0.000 0.000 0.301 55 F C 1.778 177.450 175.800 -0.213 0.000 1.077 55 F CA 1.269 58.931 58.000 -0.564 0.000 1.348 55 F CB 0.257 38.774 39.000 -0.805 0.000 1.040 55 F HN 0.011 nan 8.300 nan 0.000 0.509 56 R N -0.537 119.763 120.500 -0.333 0.000 2.362 56 R HA 0.056 4.396 4.340 0.000 0.000 0.227 56 R C 0.234 176.411 176.300 -0.205 0.000 0.905 56 R CA 0.135 56.033 56.100 -0.335 0.000 1.067 56 R CB -0.613 29.577 30.300 -0.183 0.000 1.078 56 R HN 0.121 nan 8.270 nan 0.000 0.516 57 N N 2.400 121.015 118.700 -0.142 0.000 3.103 57 N HA -0.021 4.719 4.740 0.000 0.000 0.305 57 N C -0.683 174.783 175.510 -0.074 0.000 1.232 57 N CA 0.054 53.054 53.050 -0.082 0.000 1.190 57 N CB 0.189 38.648 38.487 -0.047 0.000 1.461 57 N HN -0.079 nan 8.380 nan 0.000 0.538 58 R N 1.888 122.326 120.500 -0.104 0.000 2.287 58 R HA 0.144 4.484 4.340 0.000 0.000 0.327 58 R C 0.674 176.947 176.300 -0.045 0.000 1.109 58 R CA -0.142 55.908 56.100 -0.083 0.000 1.013 58 R CB 0.436 30.658 30.300 -0.130 0.000 1.126 58 R HN 0.554 nan 8.270 nan 0.000 0.503 59 R N 0.512 121.004 120.500 -0.015 0.000 2.509 59 R HA 0.243 4.583 4.340 0.000 0.000 0.300 59 R C -0.280 176.034 176.300 0.024 0.000 0.985 59 R CA -0.267 55.836 56.100 0.005 0.000 1.092 59 R CB 0.620 30.930 30.300 0.017 0.000 1.237 59 R HN 0.028 nan 8.270 nan 0.000 0.546 60 K N 2.307 122.724 120.400 0.028 0.000 2.240 60 K HA 0.346 4.666 4.320 0.000 0.000 0.271 60 K C -0.301 176.324 176.600 0.040 0.000 1.018 60 K CA -0.593 55.731 56.287 0.061 0.000 0.874 60 K CB 1.855 34.407 32.500 0.088 0.000 1.098 60 K HN 0.243 nan 8.250 nan 0.000 0.458 61 I N 0.371 120.961 120.570 0.034 0.000 2.797 61 I HA 0.553 4.723 4.170 0.000 0.000 0.307 61 I C -1.371 174.728 176.117 -0.029 0.000 1.033 61 I CA -1.280 60.013 61.300 -0.011 0.000 1.071 61 I CB 1.493 39.465 38.000 -0.047 0.000 1.255 61 I HN 0.293 nan 8.210 nan 0.000 0.445 62 L N 5.672 126.845 121.223 -0.083 0.000 2.356 62 L HA 0.623 4.963 4.340 0.000 0.000 0.277 62 L C -1.153 175.614 176.870 -0.172 0.000 0.996 62 L CA -0.503 54.222 54.840 -0.191 0.000 0.822 62 L CB 1.484 43.434 42.059 -0.181 0.000 1.256 62 L HN 0.583 nan 8.230 nan 0.000 0.413 63 I N 5.610 126.047 120.570 -0.223 0.000 2.355 63 I HA 0.481 4.651 4.170 0.000 0.000 0.288 63 I C -0.174 175.836 176.117 -0.177 0.000 0.999 63 I CA -0.563 60.642 61.300 -0.159 0.000 1.163 63 I CB 0.868 38.770 38.000 -0.164 0.000 1.316 63 I HN 0.568 nan 8.210 nan 0.000 0.454 64 R N 4.062 124.493 120.500 -0.116 0.000 2.787 64 R HA 0.762 5.102 4.340 0.000 0.000 0.271 64 R C 0.578 176.831 176.300 -0.079 0.000 0.993 64 R CA -0.783 55.252 56.100 -0.109 0.000 0.993 64 R CB 1.393 31.644 30.300 -0.083 0.000 1.155 64 R HN 0.823 nan 8.270 nan 0.000 0.486 65 G N 0.580 109.331 108.800 -0.082 0.000 2.159 65 G HA2 -0.215 3.745 3.960 0.000 0.000 0.227 65 G HA3 -0.215 3.745 3.960 0.000 0.000 0.227 65 G C 0.032 174.888 174.900 -0.075 0.000 0.986 65 G CA -0.438 44.619 45.100 -0.070 0.000 0.651 65 G HN 0.366 nan 8.290 nan 0.000 0.523 66 L N 1.202 122.372 121.223 -0.088 0.000 2.482 66 L HA 0.336 4.676 4.340 0.000 0.000 0.273 66 L C -1.424 175.401 176.870 -0.076 0.000 1.228 66 L CA -1.595 53.194 54.840 -0.086 0.000 0.827 66 L CB 0.247 42.245 42.059 -0.102 0.000 1.099 66 L HN -0.052 nan 8.230 nan 0.000 0.494 67 P HA 0.016 nan 4.420 nan 0.000 0.271 67 P C 0.632 177.898 177.300 -0.058 0.000 1.216 67 P CA -0.046 63.021 63.100 -0.056 0.000 0.776 67 P CB 0.765 32.438 31.700 -0.046 0.000 0.881 68 G N 2.393 111.161 108.800 -0.054 0.000 2.485 68 G HA2 -0.243 3.717 3.960 0.000 0.000 0.221 68 G HA3 -0.243 3.717 3.960 0.000 0.000 0.221 68 G C 0.613 175.490 174.900 -0.037 0.000 1.115 68 G CA 0.858 45.928 45.100 -0.050 0.000 0.751 68 G HN 0.631 nan 8.290 nan 0.000 0.567 69 D N -0.167 120.212 120.400 -0.035 0.000 2.463 69 D HA 0.165 4.805 4.640 0.000 0.000 0.224 69 D C 0.654 176.932 176.300 -0.036 0.000 1.174 69 D CA -0.710 53.273 54.000 -0.029 0.000 0.829 69 D CB -0.289 40.498 40.800 -0.022 0.000 0.993 69 D HN 0.103 nan 8.370 nan 0.000 0.497 70 V N 1.477 121.363 119.914 -0.047 0.000 2.872 70 V HA 0.270 4.390 4.120 0.000 0.000 0.307 70 V C 0.440 176.503 176.094 -0.053 0.000 1.072 70 V CA 0.641 62.909 62.300 -0.053 0.000 1.148 70 V CB 0.894 32.676 31.823 -0.069 0.000 0.954 70 V HN 0.571 nan 8.190 nan 0.000 0.490 71 T N 2.951 117.476 114.554 -0.048 0.000 2.932 71 T HA 0.373 4.723 4.350 0.000 0.000 0.289 71 T C 0.974 175.650 174.700 -0.041 0.000 1.039 71 T CA -0.620 61.452 62.100 -0.047 0.000 1.024 71 T CB 1.303 70.146 68.868 -0.042 0.000 1.090 71 T HN 0.654 nan 8.240 nan 0.000 0.496 72 N N 0.533 119.206 118.700 -0.044 0.000 2.094 72 N HA -0.199 4.541 4.740 0.000 0.000 0.191 72 N C 1.731 177.256 175.510 0.024 0.000 1.023 72 N CA 1.475 54.530 53.050 0.007 0.000 0.857 72 N CB -0.339 38.119 38.487 -0.047 0.000 1.013 72 N HN 0.651 nan 8.380 nan 0.000 0.426 73 Q N 1.604 121.355 119.800 -0.082 0.000 2.173 73 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 73 Q C 1.546 177.550 176.000 0.006 0.000 0.989 73 Q CA 1.558 57.317 55.803 -0.073 0.000 0.872 73 Q CB -0.270 28.427 28.738 -0.068 0.000 0.909 73 Q HN 0.439 nan 8.270 nan 0.000 0.420 74 E N -1.296 118.901 120.200 -0.005 0.000 2.110 74 E HA -0.125 4.225 4.350 0.000 0.000 0.193 74 E C 1.877 178.464 176.600 -0.021 0.000 0.988 74 E CA 1.348 57.738 56.400 -0.016 0.000 0.804 74 E CB 0.127 29.806 29.700 -0.036 0.000 0.745 74 E HN 0.242 nan 8.360 nan 0.000 0.458 75 V N 0.875 120.791 119.914 0.003 0.000 2.379 75 V HA -0.209 3.911 4.120 0.000 0.000 0.245 75 V C 2.046 178.117 176.094 -0.039 0.000 1.044 75 V CA 1.548 63.815 62.300 -0.056 0.000 1.036 75 V CB -0.660 31.120 31.823 -0.071 0.000 0.664 75 V HN 0.348 nan 8.190 nan 0.000 0.453 76 H N 0.117 119.142 119.070 -0.075 0.000 2.352 76 H HA -0.161 4.395 4.556 0.000 0.000 0.299 76 H C 2.196 177.507 175.328 -0.028 0.000 1.097 76 H CA 1.724 57.747 56.048 -0.042 0.000 1.311 76 H CB 0.008 29.754 29.762 -0.026 0.000 1.377 76 H HN 0.456 nan 8.280 nan 0.000 0.504 77 D N 0.962 121.416 120.400 0.089 0.000 2.084 77 D HA -0.132 4.508 4.640 0.000 0.000 0.194 77 D C 2.356 178.664 176.300 0.013 0.000 0.990 77 D CA 0.471 54.498 54.000 0.045 0.000 0.826 77 D CB -0.628 40.186 40.800 0.023 0.000 0.971 77 D HN 0.161 nan 8.370 nan 0.000 0.453 78 L N 0.352 121.535 121.223 -0.067 0.000 2.089 78 L HA -0.154 4.186 4.340 0.000 0.000 0.213 78 L C 1.439 178.180 176.870 -0.216 0.000 1.079 78 L CA 1.623 56.340 54.840 -0.205 0.000 0.758 78 L CB -0.208 41.629 42.059 -0.370 0.000 0.891 78 L HN 0.030 nan 8.230 nan 0.000 0.433 79 L N -0.583 120.570 121.223 -0.116 0.000 2.984 79 L HA 0.191 4.531 4.340 0.000 0.000 0.246 79 L C 1.821 178.829 176.870 0.230 0.000 1.268 79 L CA 0.398 55.280 54.840 0.069 0.000 1.054 79 L CB -0.408 41.602 42.059 -0.081 0.000 1.393 79 L HN 0.267 nan 8.230 nan 0.000 0.532 80 S N -2.000 113.806 115.700 0.175 0.000 2.447 80 S HA -0.139 4.331 4.470 0.000 0.000 0.233 80 S C 1.182 175.841 174.600 0.098 0.000 1.006 80 S CA 0.854 59.131 58.200 0.129 0.000 0.957 80 S CB -0.103 63.151 63.200 0.090 0.000 0.773 80 S HN 0.400 nan 8.310 nan 0.000 0.507 81 D N 0.309 120.764 120.400 0.091 0.000 2.349 81 D HA 0.175 4.815 4.640 0.000 0.000 0.224 81 D C -0.314 175.747 176.300 -0.398 0.000 1.029 81 D CA 0.443 54.336 54.000 -0.178 0.000 0.879 81 D CB -0.018 40.587 40.800 -0.325 0.000 0.906 81 D HN 0.519 nan 8.370 nan 0.000 0.528 82 Y N 0.391 120.728 120.300 0.062 0.000 2.567 82 Y HA 0.367 4.917 4.550 0.000 0.000 0.333 82 Y C 0.591 176.510 175.900 0.032 0.000 1.106 82 Y CA -1.122 57.008 58.100 0.049 0.000 1.157 82 Y CB 1.145 39.641 38.460 0.060 0.000 1.277 82 Y HN -0.368 nan 8.280 nan 0.000 0.490 83 E N 1.806 122.114 120.200 0.181 0.000 2.081 83 E HA 0.313 4.663 4.350 0.000 0.000 0.281 83 E C -1.290 175.377 176.600 0.111 0.000 0.986 83 E CA -0.278 56.190 56.400 0.114 0.000 0.796 83 E CB 0.496 30.246 29.700 0.084 0.000 1.085 83 E HN 0.363 nan 8.360 nan 0.000 0.398 84 L N 4.529 125.800 121.223 0.079 0.000 2.281 84 L HA 0.219 4.559 4.340 0.000 0.000 0.285 84 L C 1.216 178.131 176.870 0.074 0.000 1.074 84 L CA -0.374 54.489 54.840 0.038 0.000 0.817 84 L CB 0.874 42.889 42.059 -0.072 0.000 1.168 84 L HN 0.440 nan 8.230 nan 0.000 0.434 85 K N 2.759 123.220 120.400 0.101 0.000 2.284 85 K HA 0.098 4.418 4.320 0.000 0.000 0.198 85 K C -0.495 176.235 176.600 0.218 0.000 1.048 85 K CA 0.609 56.976 56.287 0.134 0.000 0.987 85 K CB 0.512 33.081 32.500 0.116 0.000 0.800 85 K HN 0.491 nan 8.250 nan 0.000 0.486 86 Y N -1.127 119.202 120.300 0.048 0.000 2.480 86 Y HA 0.287 4.837 4.550 -0.000 0.000 0.329 86 Y C -1.867 174.075 175.900 0.070 0.000 1.127 86 Y CA -1.446 56.700 58.100 0.076 0.000 1.037 86 Y CB 1.404 39.915 38.460 0.085 0.000 1.320 86 Y HN -0.073 nan 8.280 nan 0.000 0.446 87 C N 7.841 126.812 119.300 -0.548 0.000 2.505 87 C HA 0.711 5.171 4.460 0.000 0.000 0.342 87 C C -1.939 172.796 174.990 -0.424 0.000 1.121 87 C CA -0.743 58.036 59.018 -0.398 0.000 1.306 87 C CB -0.577 26.993 27.740 -0.282 0.000 1.897 87 C HN 0.754 nan 8.230 nan 0.000 0.446 88 F N 6.074 125.799 119.950 -0.375 0.000 2.507 88 F HA 0.699 5.226 4.527 -0.000 0.000 0.328 88 F C -0.832 175.049 175.800 0.136 0.000 1.136 88 F CA -0.502 57.424 58.000 -0.123 0.000 0.930 88 F CB 1.509 40.475 39.000 -0.056 0.000 1.166 88 F HN 0.361 nan 8.300 nan 0.000 0.436 89 V N 5.162 124.532 119.914 -0.908 0.000 2.350 89 V HA 0.168 4.288 4.120 0.000 0.000 0.276 89 V C -0.470 175.130 176.094 -0.823 0.000 1.028 89 V CA -0.626 61.312 62.300 -0.603 0.000 0.860 89 V CB 1.204 32.833 31.823 -0.325 0.000 0.990 89 V HN 0.626 nan 8.190 nan 0.000 0.453 90 D N 4.576 124.800 120.400 -0.293 0.000 2.483 90 D HA 0.141 4.781 4.640 0.000 0.000 0.220 90 D C 1.204 177.506 176.300 0.003 0.000 1.173 90 D CA 0.013 54.014 54.000 0.000 0.000 0.964 90 D CB 0.703 41.729 40.800 0.376 0.000 1.046 90 D HN 0.453 nan 8.370 nan 0.000 0.517 91 K N 2.050 122.430 120.400 -0.033 0.000 2.152 91 K HA -0.236 4.084 4.320 0.000 0.000 0.206 91 K C 1.422 178.050 176.600 0.046 0.000 1.048 91 K CA 0.981 57.264 56.287 -0.008 0.000 0.933 91 K CB -0.109 32.382 32.500 -0.016 0.000 0.721 91 K HN 0.503 nan 8.250 nan 0.000 0.447 92 Y N 1.184 121.494 120.300 0.015 0.000 2.509 92 Y HA -0.093 4.457 4.550 0.000 0.000 0.293 92 Y C 1.301 177.219 175.900 0.029 0.000 1.133 92 Y CA 1.206 59.322 58.100 0.026 0.000 1.283 92 Y CB 0.324 38.810 38.460 0.042 0.000 1.001 92 Y HN -0.135 nan 8.280 nan 0.000 0.555 93 K N -0.756 119.572 120.400 -0.120 0.000 2.380 93 K HA 0.264 4.584 4.320 0.000 0.000 0.198 93 K C 1.079 177.600 176.600 -0.133 0.000 1.070 93 K CA 0.609 56.795 56.287 -0.168 0.000 1.040 93 K CB 0.635 33.168 32.500 0.056 0.000 0.903 93 K HN 0.312 nan 8.250 nan 0.000 0.549 94 G N 3.303 112.040 108.800 -0.105 0.000 2.221 94 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 94 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 94 G C 0.131 174.962 174.900 -0.116 0.000 1.041 94 G CA 0.978 46.014 45.100 -0.107 0.000 0.807 94 G HN 0.406 nan 8.290 nan 0.000 0.502 95 T N -3.057 111.426 114.554 -0.119 0.000 2.908 95 T HA 0.911 5.261 4.350 0.000 0.000 0.290 95 T C -0.291 174.257 174.700 -0.254 0.000 1.034 95 T CA 0.106 62.073 62.100 -0.221 0.000 1.010 95 T CB 2.626 71.314 68.868 -0.299 0.000 1.068 95 T HN 1.816 nan 8.240 nan 0.000 0.481 96 A N 1.972 124.582 122.820 -0.351 0.000 2.359 96 A HA 0.713 5.033 4.320 0.000 0.000 0.303 96 A C -1.150 176.250 177.584 -0.306 0.000 1.066 96 A CA -0.875 51.019 52.037 -0.237 0.000 0.730 96 A CB 0.582 19.478 19.000 -0.175 0.000 1.211 96 A HN 0.710 nan 8.150 nan 0.000 0.439 97 F N 2.287 122.273 119.950 0.060 0.000 2.371 97 F HA 0.515 5.042 4.527 0.000 0.000 0.363 97 F C 0.109 175.983 175.800 0.122 0.000 1.122 97 F CA -0.598 57.488 58.000 0.143 0.000 1.129 97 F CB 1.560 40.732 39.000 0.287 0.000 1.173 97 F HN 0.226 nan 8.300 nan 0.000 0.489 98 V N 2.466 122.491 119.914 0.185 0.000 2.487 98 V HA 0.452 4.572 4.120 0.000 0.000 0.298 98 V C -0.248 175.933 176.094 0.145 0.000 1.028 98 V CA -0.767 61.595 62.300 0.103 0.000 0.860 98 V CB 2.035 33.831 31.823 -0.045 0.000 0.991 98 V HN 0.714 nan 8.190 nan 0.000 0.427 99 T N 6.500 121.174 114.554 0.200 0.000 2.756 99 T HA 0.617 4.967 4.350 0.000 0.000 0.290 99 T C -0.056 174.706 174.700 0.103 0.000 0.985 99 T CA -0.236 61.961 62.100 0.161 0.000 0.955 99 T CB 0.635 69.629 68.868 0.209 0.000 0.930 99 T HN 0.326 nan 8.240 nan 0.000 0.451 100 L N 2.762 124.025 121.223 0.066 0.000 2.448 100 L HA 0.408 4.748 4.340 0.000 0.000 0.258 100 L C 1.735 178.649 176.870 0.074 0.000 1.104 100 L CA -0.874 54.006 54.840 0.067 0.000 0.800 100 L CB 0.403 42.494 42.059 0.052 0.000 1.241 100 L HN 0.462 nan 8.230 nan 0.000 0.472 101 L N 1.094 122.369 121.223 0.086 0.000 2.043 101 L HA -0.164 4.176 4.340 0.000 0.000 0.212 101 L C 0.452 177.353 176.870 0.052 0.000 1.075 101 L CA 1.907 56.788 54.840 0.070 0.000 0.752 101 L CB -0.440 41.662 42.059 0.071 0.000 0.891 101 L HN 0.988 nan 8.230 nan 0.000 0.432 102 N N -4.441 114.290 118.700 0.052 0.000 3.179 102 N HA 0.285 5.025 4.740 0.000 0.000 0.250 102 N C 0.542 176.066 175.510 0.024 0.000 1.507 102 N CA -0.209 52.859 53.050 0.031 0.000 0.883 102 N CB 0.118 38.620 38.487 0.024 0.000 1.435 102 N HN -0.176 nan 8.380 nan 0.000 0.532 103 G N -0.526 108.274 108.800 0.001 0.000 2.450 103 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 103 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 103 G C 0.780 175.680 174.900 0.001 0.000 1.130 103 G CA 0.986 46.078 45.100 -0.014 0.000 0.760 103 G HN 0.705 nan 8.290 nan 0.000 0.557 104 E N 0.052 120.262 120.200 0.015 0.000 2.106 104 E HA -0.070 4.280 4.350 0.000 0.000 0.192 104 E C 2.663 179.306 176.600 0.072 0.000 0.984 104 E CA 1.023 57.441 56.400 0.030 0.000 0.806 104 E CB -0.094 29.622 29.700 0.027 0.000 0.750 104 E HN 0.516 nan 8.360 nan 0.000 0.458 105 Q N -0.182 119.680 119.800 0.104 0.000 2.083 105 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 105 Q C 2.250 178.298 176.000 0.080 0.000 0.969 105 Q CA 1.033 56.961 55.803 0.208 0.000 0.838 105 Q CB -0.116 28.779 28.738 0.262 0.000 0.900 105 Q HN 0.278 nan 8.270 nan 0.000 0.436 106 A N 1.300 124.132 122.820 0.019 0.000 1.859 106 A HA -0.269 4.051 4.320 0.000 0.000 0.217 106 A C 1.975 179.535 177.584 -0.040 0.000 1.198 106 A CA 1.754 53.769 52.037 -0.036 0.000 0.629 106 A CB -0.582 18.403 19.000 -0.025 0.000 0.830 106 A HN 0.203 nan 8.150 nan 0.000 0.446 107 E N -0.109 120.083 120.200 -0.014 0.000 2.097 107 E HA -0.147 4.203 4.350 0.000 0.000 0.196 107 E C 2.216 178.817 176.600 0.002 0.000 1.000 107 E CA 1.534 57.926 56.400 -0.013 0.000 0.804 107 E CB -0.648 29.047 29.700 -0.008 0.000 0.740 107 E HN 0.525 nan 8.360 nan 0.000 0.454 108 A N 0.355 123.206 122.820 0.052 0.000 1.969 108 A HA -0.037 4.283 4.320 0.000 0.000 0.218 108 A C 2.336 179.936 177.584 0.027 0.000 1.169 108 A CA 1.977 54.080 52.037 0.109 0.000 0.635 108 A CB -0.599 18.572 19.000 0.286 0.000 0.810 108 A HN 0.294 nan 8.150 nan 0.000 0.445 109 A N 0.330 123.050 122.820 -0.166 0.000 1.855 109 A HA -0.033 4.287 4.320 0.000 0.000 0.215 109 A C 2.095 179.687 177.584 0.013 0.000 1.191 109 A CA 1.363 53.261 52.037 -0.230 0.000 0.613 109 A CB -0.610 18.153 19.000 -0.395 0.000 0.829 109 A HN 0.463 nan 8.150 nan 0.000 0.442 110 I N 0.463 121.022 120.570 -0.019 0.000 2.091 110 I HA -0.345 3.825 4.170 0.000 0.000 0.239 110 I C 2.172 178.307 176.117 0.030 0.000 1.061 110 I CA 1.775 63.080 61.300 0.008 0.000 1.317 110 I CB -0.896 37.075 38.000 -0.047 0.000 1.031 110 I HN 0.368 nan 8.210 nan 0.000 0.401 111 N N 1.497 120.192 118.700 -0.009 0.000 2.043 111 N HA -0.157 4.583 4.740 0.000 0.000 0.193 111 N C 1.917 177.396 175.510 -0.053 0.000 1.037 111 N CA 1.806 54.849 53.050 -0.012 0.000 0.851 111 N CB -0.645 37.831 38.487 -0.019 0.000 1.027 111 N HN 0.398 nan 8.380 nan 0.000 0.422 112 A N -0.274 122.456 122.820 -0.150 0.000 1.972 112 A HA -0.025 4.295 4.320 0.000 0.000 0.219 112 A C 1.511 178.769 177.584 -0.543 0.000 1.169 112 A CA 1.133 52.930 52.037 -0.399 0.000 0.635 112 A CB -0.497 18.132 19.000 -0.618 0.000 0.810 112 A HN 0.326 nan 8.150 nan 0.000 0.446 113 F N -3.073 116.886 119.950 0.015 0.000 2.784 113 F HA 0.206 4.733 4.527 0.000 0.000 0.323 113 F C 0.810 176.621 175.800 0.018 0.000 1.085 113 F CA -0.586 57.415 58.000 0.002 0.000 1.196 113 F CB 0.099 39.081 39.000 -0.030 0.000 1.053 113 F HN 0.253 nan 8.300 nan 0.000 0.578 114 H N 2.218 121.347 119.070 0.098 0.000 3.034 114 H HA 0.046 4.602 4.556 0.000 0.000 0.324 114 H C 0.701 176.049 175.328 0.033 0.000 1.015 114 H CA 0.656 56.731 56.048 0.045 0.000 1.429 114 H CB 0.292 30.061 29.762 0.011 0.000 1.429 114 H HN 0.268 nan 8.280 nan 0.000 0.585 115 Q N 1.271 120.830 119.800 -0.401 0.000 2.424 115 Q HA -0.224 4.116 4.340 0.000 0.000 0.234 115 Q C -0.035 175.897 176.000 -0.114 0.000 0.748 115 Q CA 0.927 56.534 55.803 -0.327 0.000 1.286 115 Q CB -1.957 26.568 28.738 -0.355 0.000 1.494 115 Q HN 0.788 nan 8.270 nan 0.000 0.683 116 S N -0.049 115.635 115.700 -0.026 0.000 2.661 116 S HA 0.639 5.109 4.470 0.000 0.000 0.265 116 S C 0.196 174.805 174.600 0.015 0.000 1.225 116 S CA -0.822 57.399 58.200 0.035 0.000 0.986 116 S CB 1.785 65.080 63.200 0.159 0.000 1.008 116 S HN 0.228 nan 8.310 nan 0.000 0.565 117 R N 0.078 120.594 120.500 0.027 0.000 2.534 117 R HA 0.556 4.896 4.340 0.000 0.000 0.301 117 R C -1.641 174.665 176.300 0.011 0.000 0.961 117 R CA -0.709 55.393 56.100 0.004 0.000 0.871 117 R CB 1.537 31.837 30.300 -0.001 0.000 1.170 117 R HN 0.629 nan 8.270 nan 0.000 0.446 118 L N 3.150 124.366 121.223 -0.011 0.000 2.372 118 L HA 0.373 4.713 4.340 0.000 0.000 0.273 118 L C 0.046 176.902 176.870 -0.024 0.000 0.989 118 L CA 0.053 54.882 54.840 -0.020 0.000 0.841 118 L CB 0.847 42.878 42.059 -0.047 0.000 1.225 118 L HN 0.644 nan 8.230 nan 0.000 0.414 119 R N 3.658 124.149 120.500 -0.016 0.000 3.416 119 R HA -0.200 4.140 4.340 0.000 0.000 0.263 119 R C 0.097 176.385 176.300 -0.019 0.000 1.053 119 R CA 0.785 56.874 56.100 -0.017 0.000 0.705 119 R CB -1.024 29.263 30.300 -0.022 0.000 1.124 119 R HN 0.832 nan 8.270 nan 0.000 0.444 120 E N -3.172 117.018 120.200 -0.016 0.000 4.129 120 E HA -0.188 4.162 4.350 0.000 0.000 0.354 120 E C -0.351 176.236 176.600 -0.022 0.000 0.673 120 E CA 1.404 57.794 56.400 -0.017 0.000 1.347 120 E CB -0.570 29.121 29.700 -0.016 0.000 1.722 120 E HN 0.447 nan 8.360 nan 0.000 0.410 121 R N 1.041 121.525 120.500 -0.027 0.000 2.457 121 R HA 0.368 4.708 4.340 0.000 0.000 0.284 121 R C 0.289 176.567 176.300 -0.036 0.000 1.024 121 R CA -0.136 55.943 56.100 -0.034 0.000 1.025 121 R CB 0.798 31.073 30.300 -0.042 0.000 1.063 121 R HN 0.055 nan 8.270 nan 0.000 0.493 122 E N 3.360 123.535 120.200 -0.043 0.000 2.146 122 E HA 0.186 4.536 4.350 0.000 0.000 0.282 122 E C -0.781 175.784 176.600 -0.059 0.000 0.989 122 E CA -0.399 55.969 56.400 -0.052 0.000 0.799 122 E CB 0.639 30.302 29.700 -0.062 0.000 1.088 122 E HN 0.380 nan 8.360 nan 0.000 0.397 123 L N 2.938 124.128 121.223 -0.055 0.000 2.375 123 L HA 0.294 4.634 4.340 0.000 0.000 0.271 123 L C 0.408 177.249 176.870 -0.047 0.000 1.107 123 L CA -0.617 54.196 54.840 -0.045 0.000 0.806 123 L CB 1.447 43.490 42.059 -0.028 0.000 1.146 123 L HN 0.433 nan 8.230 nan 0.000 0.447 124 S N 2.292 118.001 115.700 0.014 0.000 2.456 124 S HA 0.643 5.113 4.470 0.000 0.000 0.316 124 S C -0.775 173.946 174.600 0.202 0.000 1.089 124 S CA -0.618 57.684 58.200 0.169 0.000 1.101 124 S CB 1.246 64.522 63.200 0.127 0.000 0.995 124 S HN 0.311 nan 8.310 nan 0.000 0.468 125 V N 5.265 125.407 119.914 0.380 0.000 2.448 125 V HA 0.639 4.759 4.120 0.000 0.000 0.295 125 V C -0.204 175.874 176.094 -0.028 0.000 1.025 125 V CA -0.430 61.940 62.300 0.115 0.000 0.859 125 V CB 1.268 33.174 31.823 0.139 0.000 0.988 125 V HN 0.995 nan 8.190 nan 0.000 0.431 126 Q N 2.662 122.419 119.800 -0.071 0.000 2.578 126 Q HA 0.494 4.834 4.340 0.000 0.000 0.284 126 Q C -1.467 174.490 176.000 -0.072 0.000 0.960 126 Q CA -0.997 54.738 55.803 -0.113 0.000 0.809 126 Q CB 2.602 31.259 28.738 -0.136 0.000 1.462 126 Q HN 0.595 nan 8.270 nan 0.000 0.392 127 L N 2.024 123.209 121.223 -0.064 0.000 2.540 127 L HA 0.028 4.368 4.340 0.000 0.000 0.276 127 L C 0.639 177.506 176.870 -0.006 0.000 1.212 127 L CA 0.345 55.164 54.840 -0.035 0.000 0.893 127 L CB 0.049 42.083 42.059 -0.042 0.000 1.138 127 L HN 0.578 nan 8.230 nan 0.000 0.491 128 Q N 4.945 124.761 119.800 0.027 0.000 2.469 128 Q HA 0.066 4.406 4.340 0.000 0.000 0.279 128 Q C -2.016 174.030 176.000 0.077 0.000 1.097 128 Q CA -0.927 54.925 55.803 0.082 0.000 0.951 128 Q CB 0.561 29.390 28.738 0.152 0.000 1.297 128 Q HN 0.352 nan 8.270 nan 0.000 0.465 129 P HA 0.067 nan 4.420 nan 0.000 0.276 129 P C -0.998 176.361 177.300 0.098 0.000 1.261 129 P CA -0.402 62.751 63.100 0.088 0.000 0.800 129 P CB 0.583 32.341 31.700 0.096 0.000 1.066 130 T N 1.732 116.343 114.554 0.095 0.000 2.751 130 T HA 0.063 4.413 4.350 0.000 0.000 0.290 130 T C 0.597 175.378 174.700 0.135 0.000 0.919 130 T CA 0.536 62.705 62.100 0.116 0.000 1.136 130 T CB -0.104 68.840 68.868 0.127 0.000 0.875 130 T HN 0.366 nan 8.240 nan 0.000 0.532 131 D N 3.088 123.576 120.400 0.148 0.000 2.397 131 D HA 0.264 4.904 4.640 0.000 0.000 0.262 131 D C 1.136 177.617 176.300 0.302 0.000 1.323 131 D CA 0.029 54.126 54.000 0.163 0.000 0.999 131 D CB 0.046 40.918 40.800 0.120 0.000 0.971 131 D HN 0.548 nan 8.370 nan 0.000 0.338 132 A N 1.361 124.358 122.820 0.295 0.000 3.037 132 A HA 0.317 4.637 4.320 0.000 0.000 0.272 132 A C -0.311 177.404 177.584 0.218 0.000 1.723 132 A CA 0.004 52.252 52.037 0.351 0.000 1.413 132 A CB -0.866 18.306 19.000 0.287 0.000 1.112 132 A HN 0.342 nan 8.150 nan 0.000 0.606 133 L N 3.422 124.777 121.223 0.219 0.000 2.295 133 L HA 0.464 4.804 4.340 0.000 0.000 0.281 133 L C -0.982 175.904 176.870 0.026 0.000 1.018 133 L CA -0.284 54.642 54.840 0.144 0.000 0.841 133 L CB 1.008 43.199 42.059 0.220 0.000 1.218 133 L HN 0.456 nan 8.230 nan 0.000 0.424 134 L N 3.468 124.624 121.223 -0.111 0.000 2.352 134 L HA 0.469 4.809 4.340 0.000 0.000 0.269 134 L C -0.372 176.361 176.870 -0.229 0.000 1.034 134 L CA -0.564 54.105 54.840 -0.284 0.000 0.806 134 L CB 2.314 44.159 42.059 -0.357 0.000 1.244 134 L HN 0.590 nan 8.230 nan 0.000 0.447 135 C N 2.786 121.897 119.300 -0.314 0.000 2.322 135 C HA 0.629 5.089 4.460 0.000 0.000 0.324 135 C C -0.192 174.620 174.990 -0.298 0.000 1.249 135 C CA -0.423 58.287 59.018 -0.513 0.000 1.453 135 C CB 0.508 27.985 27.740 -0.438 0.000 2.145 135 C HN 0.501 nan 8.230 nan 0.000 0.466 136 V N 6.484 126.269 119.914 -0.215 0.000 2.350 136 V HA 0.769 4.889 4.120 0.000 0.000 0.276 136 V C 0.685 176.757 176.094 -0.037 0.000 1.028 136 V CA 0.091 62.349 62.300 -0.071 0.000 0.860 136 V CB 0.760 32.647 31.823 0.106 0.000 0.990 136 V HN 1.108 nan 8.190 nan 0.000 0.453 137 A N 3.707 126.533 122.820 0.009 0.000 2.389 137 A HA 0.780 5.100 4.320 0.000 0.000 0.293 137 A C 0.590 178.225 177.584 0.086 0.000 1.186 137 A CA -0.489 51.590 52.037 0.070 0.000 0.828 137 A CB 0.742 19.774 19.000 0.053 0.000 1.369 137 A HN 1.018 nan 8.150 nan 0.000 0.446 138 N N -1.746 117.006 118.700 0.087 0.000 2.741 138 N HA -0.134 4.606 4.740 0.000 0.000 0.250 138 N C -0.504 175.032 175.510 0.043 0.000 1.115 138 N CA 0.968 54.052 53.050 0.057 0.000 0.724 138 N CB -1.709 36.796 38.487 0.029 0.000 1.090 138 N HN 0.605 nan 8.380 nan 0.000 0.558 139 L N -0.326 120.918 121.223 0.034 0.000 2.476 139 L HA 0.309 4.649 4.340 0.000 0.000 0.264 139 L C -1.443 175.434 176.870 0.012 0.000 1.224 139 L CA -1.440 53.410 54.840 0.017 0.000 0.821 139 L CB 0.014 42.053 42.059 -0.035 0.000 1.101 139 L HN 0.013 nan 8.230 nan 0.000 0.488 140 P HA 0.084 nan 4.420 nan 0.000 0.271 140 P C -2.087 175.214 177.300 0.001 0.000 1.216 140 P CA -0.978 62.130 63.100 0.012 0.000 0.771 140 P CB 0.367 32.077 31.700 0.016 0.000 0.864 141 P HA -0.169 nan 4.420 nan 0.000 0.223 141 P C 1.054 178.358 177.300 0.006 0.000 1.144 141 P CA 1.485 64.591 63.100 0.009 0.000 0.783 141 P CB -0.109 31.610 31.700 0.031 0.000 0.771 142 S N -2.165 113.541 115.700 0.010 0.000 2.524 142 S HA 0.071 4.541 4.470 0.000 0.000 0.216 142 S C 0.731 175.341 174.600 0.017 0.000 0.987 142 S CA -0.283 57.926 58.200 0.015 0.000 0.909 142 S CB -1.020 62.189 63.200 0.014 0.000 0.781 142 S HN -0.042 nan 8.310 nan 0.000 0.521 143 L N 4.520 125.750 121.223 0.011 0.000 2.601 143 L HA 0.191 4.531 4.340 0.000 0.000 0.277 143 L C 0.806 177.691 176.870 0.025 0.000 1.219 143 L CA 0.615 55.469 54.840 0.023 0.000 0.915 143 L CB 0.132 42.206 42.059 0.026 0.000 1.160 143 L HN 0.491 nan 8.230 nan 0.000 0.494 144 T N 1.176 115.759 114.554 0.048 0.000 2.816 144 T HA 0.197 4.547 4.350 0.000 0.000 0.282 144 T C 0.742 175.492 174.700 0.083 0.000 0.993 144 T CA 0.036 62.174 62.100 0.063 0.000 0.994 144 T CB 0.952 69.850 68.868 0.050 0.000 1.025 144 T HN 0.651 nan 8.240 nan 0.000 0.529 145 Q N -0.010 119.845 119.800 0.092 0.000 2.124 145 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 145 Q C 2.284 178.352 176.000 0.114 0.000 0.977 145 Q CA 1.937 57.801 55.803 0.102 0.000 0.850 145 Q CB -0.514 28.259 28.738 0.057 0.000 0.901 145 Q HN 0.862 nan 8.270 nan 0.000 0.429 146 Q N -0.640 119.196 119.800 0.059 0.000 2.123 146 Q HA -0.174 4.166 4.340 0.000 0.000 0.199 146 Q C 1.990 178.023 176.000 0.056 0.000 0.966 146 Q CA 1.370 57.200 55.803 0.045 0.000 0.845 146 Q CB 0.059 28.810 28.738 0.021 0.000 0.907 146 Q HN 0.596 nan 8.270 nan 0.000 0.439 147 Q N -0.638 119.206 119.800 0.073 0.000 2.167 147 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 147 Q C 1.760 177.823 176.000 0.105 0.000 0.970 147 Q CA 1.146 56.990 55.803 0.069 0.000 0.855 147 Q CB -0.096 28.683 28.738 0.068 0.000 0.911 147 Q HN 0.325 nan 8.270 nan 0.000 0.438 148 F N 1.935 121.871 119.950 -0.023 0.000 2.102 148 F HA -0.188 4.339 4.527 0.000 0.000 0.298 148 F C 2.167 177.955 175.800 -0.020 0.000 1.105 148 F CA 1.464 59.445 58.000 -0.032 0.000 1.239 148 F CB -0.086 38.879 39.000 -0.058 0.000 0.991 148 F HN 0.033 nan 8.300 nan 0.000 0.474 149 E N 0.331 120.493 120.200 -0.064 0.000 2.077 149 E HA -0.246 4.104 4.350 0.000 0.000 0.193 149 E C 2.116 178.623 176.600 -0.155 0.000 0.989 149 E CA 1.609 57.916 56.400 -0.155 0.000 0.800 149 E CB -0.192 29.495 29.700 -0.022 0.000 0.746 149 E HN 0.582 nan 8.360 nan 0.000 0.452 150 E N 0.291 120.440 120.200 -0.084 0.000 2.160 150 E HA -0.211 4.139 4.350 0.000 0.000 0.195 150 E C 2.137 178.675 176.600 -0.104 0.000 0.991 150 E CA 0.871 57.225 56.400 -0.078 0.000 0.810 150 E CB -0.083 29.594 29.700 -0.038 0.000 0.742 150 E HN 0.149 nan 8.360 nan 0.000 0.466 151 L N -0.227 120.930 121.223 -0.110 0.000 2.109 151 L HA -0.078 4.262 4.340 0.000 0.000 0.207 151 L C 1.928 178.768 176.870 -0.051 0.000 1.086 151 L CA 1.295 56.092 54.840 -0.073 0.000 0.760 151 L CB 0.223 42.249 42.059 -0.055 0.000 0.910 151 L HN -0.072 nan 8.230 nan 0.000 0.437 152 V N -0.010 119.808 119.914 -0.159 0.000 3.661 152 V HA 0.037 4.157 4.120 0.000 0.000 0.271 152 V C 2.472 178.609 176.094 0.072 0.000 1.315 152 V CA 0.830 63.111 62.300 -0.031 0.000 1.072 152 V CB -0.125 31.419 31.823 -0.466 0.000 0.830 152 V HN 0.559 nan 8.190 nan 0.000 0.443 153 R N 1.802 122.242 120.500 -0.099 0.000 2.115 153 R HA -0.016 4.324 4.340 0.000 0.000 0.226 153 R C -0.407 175.808 176.300 -0.142 0.000 1.100 153 R CA 1.257 57.312 56.100 -0.075 0.000 0.980 153 R CB -1.712 28.528 30.300 -0.099 0.000 0.875 153 R HN 0.428 nan 8.270 nan 0.000 0.445 154 P HA -0.148 nan 4.420 nan 0.000 0.218 154 P C 0.691 177.688 177.300 -0.505 0.000 1.148 154 P CA 1.139 63.928 63.100 -0.519 0.000 0.822 154 P CB -0.259 30.993 31.700 -0.746 0.000 0.784 155 F N -0.049 119.875 119.950 -0.044 0.000 2.722 155 F HA 0.211 4.738 4.527 0.000 0.000 0.298 155 F C 1.723 177.411 175.800 -0.187 0.000 1.175 155 F CA 0.736 58.633 58.000 -0.171 0.000 1.462 155 F CB -0.573 38.219 39.000 -0.347 0.000 1.111 155 F HN 0.069 nan 8.300 nan 0.000 0.592 156 G N -1.013 107.822 108.800 0.058 0.000 2.368 156 G HA2 0.100 4.060 3.960 0.000 0.000 0.302 156 G HA3 0.100 4.060 3.960 0.000 0.000 0.302 156 G C -1.330 173.694 174.900 0.206 0.000 1.329 156 G CA -1.091 44.070 45.100 0.101 0.000 0.935 156 G HN -0.160 nan 8.290 nan 0.000 0.590 157 S N -0.403 115.380 115.700 0.139 0.000 2.510 157 S HA 0.486 4.956 4.470 0.000 0.000 0.279 157 S C 0.684 175.336 174.600 0.088 0.000 1.284 157 S CA -0.312 57.941 58.200 0.088 0.000 1.059 157 S CB 0.010 63.234 63.200 0.039 0.000 0.901 157 S HN 0.513 nan 8.310 nan 0.000 0.491 158 L N 4.043 125.259 121.223 -0.011 0.000 2.350 158 L HA 0.347 4.687 4.340 0.000 0.000 0.275 158 L C 1.500 178.328 176.870 -0.071 0.000 1.099 158 L CA -0.261 54.492 54.840 -0.145 0.000 0.808 158 L CB 0.646 42.590 42.059 -0.192 0.000 1.149 158 L HN 0.620 nan 8.230 nan 0.000 0.442 159 E N 1.801 121.952 120.200 -0.081 0.000 2.162 159 E HA 0.202 4.552 4.350 0.000 0.000 0.193 159 E C 0.022 176.629 176.600 0.011 0.000 0.953 159 E CA 0.687 57.077 56.400 -0.018 0.000 0.849 159 E CB 0.612 30.311 29.700 -0.002 0.000 0.810 159 E HN 0.487 nan 8.360 nan 0.000 0.470 160 R N -0.962 119.549 120.500 0.018 0.000 2.626 160 R HA 0.469 4.809 4.340 0.000 0.000 0.274 160 R C -1.258 175.118 176.300 0.128 0.000 1.031 160 R CA -0.456 55.727 56.100 0.138 0.000 0.898 160 R CB 2.300 32.744 30.300 0.241 0.000 1.222 160 R HN 0.043 nan 8.270 nan 0.000 0.455 161 C N 4.379 123.836 119.300 0.262 0.000 2.727 161 C HA 0.733 5.193 4.460 0.000 0.000 0.369 161 C C -1.811 173.448 174.990 0.450 0.000 1.067 161 C CA -0.746 58.398 59.018 0.210 0.000 1.273 161 C CB -0.094 27.692 27.740 0.077 0.000 1.778 161 C HN 0.823 nan 8.230 nan 0.000 0.467 162 F N 5.046 125.205 119.950 0.349 0.000 2.615 162 F HA 0.760 5.287 4.527 0.000 0.000 0.312 162 F C -1.348 174.439 175.800 -0.021 0.000 1.119 162 F CA -1.299 56.835 58.000 0.223 0.000 0.979 162 F CB 0.361 39.479 39.000 0.198 0.000 1.266 162 F HN 0.350 nan 8.300 nan 0.000 0.444 163 L N 2.577 123.693 121.223 -0.177 0.000 2.472 163 L HA 0.532 4.872 4.340 0.000 0.000 0.260 163 L C -0.218 176.322 176.870 -0.551 0.000 1.209 163 L CA -0.699 53.733 54.840 -0.681 0.000 0.817 163 L CB 1.448 42.965 42.059 -0.903 0.000 1.106 163 L HN 0.641 nan 8.230 nan 0.000 0.479 164 V N 3.144 122.612 119.914 -0.742 0.000 2.334 164 V HA 0.339 4.459 4.120 0.000 0.000 0.281 164 V C -0.548 175.128 176.094 -0.696 0.000 1.016 164 V CA -0.644 61.274 62.300 -0.637 0.000 0.832 164 V CB 0.726 32.162 31.823 -0.645 0.000 0.999 164 V HN 0.495 nan 8.190 nan 0.000 0.439 165 Y N 1.870 122.033 120.300 -0.228 0.000 2.453 165 Y HA 0.484 5.034 4.550 0.000 0.000 0.326 165 Y C 1.036 176.904 175.900 -0.054 0.000 1.186 165 Y CA -0.628 57.377 58.100 -0.158 0.000 1.200 165 Y CB 1.350 39.759 38.460 -0.085 0.000 1.247 165 Y HN 0.568 nan 8.280 nan 0.000 0.482 166 S N 1.246 117.022 115.700 0.127 0.000 2.549 166 S HA 0.016 4.486 4.470 0.000 0.000 0.279 166 S C 0.934 175.582 174.600 0.079 0.000 1.321 166 S CA -0.622 57.636 58.200 0.097 0.000 1.054 166 S CB 0.626 63.857 63.200 0.052 0.000 0.899 166 S HN 0.754 nan 8.310 nan 0.000 0.497 167 E N 4.351 124.569 120.200 0.029 0.000 2.085 167 E HA -0.200 4.150 4.350 0.000 0.000 0.194 167 E C 2.007 178.599 176.600 -0.013 0.000 0.994 167 E CA 1.568 57.963 56.400 -0.008 0.000 0.801 167 E CB -0.096 29.558 29.700 -0.076 0.000 0.743 167 E HN 0.819 nan 8.360 nan 0.000 0.453 168 R N 0.520 121.012 120.500 -0.013 0.000 2.054 168 R HA -0.019 4.321 4.340 0.000 0.000 0.223 168 R C 2.738 179.033 176.300 -0.009 0.000 1.176 168 R CA 1.738 57.831 56.100 -0.011 0.000 0.934 168 R CB -1.512 28.784 30.300 -0.006 0.000 0.828 168 R HN 0.153 nan 8.270 nan 0.000 0.441 169 T N -1.758 112.797 114.554 0.003 0.000 2.759 169 T HA -0.044 4.306 4.350 0.000 0.000 0.269 169 T C 1.741 176.430 174.700 -0.018 0.000 1.042 169 T CA 1.414 63.514 62.100 0.001 0.000 1.140 169 T CB -0.664 68.216 68.868 0.020 0.000 0.864 169 T HN 0.669 nan 8.240 nan 0.000 0.455 170 G N 0.615 109.404 108.800 -0.018 0.000 2.143 170 G HA2 -0.199 3.761 3.960 0.000 0.000 0.249 170 G HA3 -0.199 3.761 3.960 0.000 0.000 0.249 170 G C -0.121 174.738 174.900 -0.068 0.000 0.981 170 G CA 0.124 45.173 45.100 -0.085 0.000 0.665 170 G HN 0.723 nan 8.290 nan 0.000 0.528 171 Q N 0.576 120.403 119.800 0.044 0.000 2.235 171 Q HA 0.522 4.862 4.340 0.000 0.000 0.250 171 Q C 0.627 176.739 176.000 0.187 0.000 0.909 171 Q CA 0.084 55.948 55.803 0.101 0.000 0.910 171 Q CB 1.657 30.429 28.738 0.057 0.000 1.223 171 Q HN 0.442 nan 8.270 nan 0.000 0.432 172 S N 1.642 117.466 115.700 0.207 0.000 2.558 172 S HA -0.031 4.439 4.470 0.000 0.000 0.293 172 S C 0.726 175.226 174.600 -0.167 0.000 1.292 172 S CA 0.122 58.284 58.200 -0.062 0.000 1.063 172 S CB 0.351 63.468 63.200 -0.138 0.000 0.831 172 S HN 0.441 nan 8.310 nan 0.000 0.499 173 K N 3.128 123.280 120.400 -0.413 0.000 2.458 173 K HA 0.138 4.458 4.320 0.000 0.000 0.194 173 K C 1.344 177.778 176.600 -0.276 0.000 1.024 173 K CA 0.547 56.539 56.287 -0.491 0.000 1.108 173 K CB -0.207 31.695 32.500 -0.997 0.000 0.846 173 K HN 1.044 nan 8.250 nan 0.000 0.518 174 G N 1.718 110.362 108.800 -0.260 0.000 2.141 174 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 174 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 174 G C -0.245 174.612 174.900 -0.073 0.000 0.982 174 G CA 0.719 45.765 45.100 -0.091 0.000 0.662 174 G HN 0.458 nan 8.290 nan 0.000 0.527 175 Y N -2.028 118.095 120.300 -0.295 0.000 2.588 175 Y HA 0.804 5.354 4.550 0.000 0.000 0.343 175 Y C 0.287 175.841 175.900 -0.577 0.000 1.065 175 Y CA -1.072 56.803 58.100 -0.374 0.000 1.038 175 Y CB 1.092 39.382 38.460 -0.282 0.000 1.297 175 Y HN 0.778 nan 8.280 nan 0.000 0.467 176 G N 0.638 109.102 108.800 -0.560 0.000 2.727 176 G HA2 0.674 4.634 3.960 0.000 0.000 0.289 176 G HA3 0.674 4.634 3.960 0.000 0.000 0.289 176 G C -2.518 172.052 174.900 -0.549 0.000 1.418 176 G CA -1.085 43.543 45.100 -0.786 0.000 0.818 176 G HN 0.517 nan 8.290 nan 0.000 0.486 177 F N 0.011 119.734 119.950 -0.379 0.000 2.556 177 F HA 0.723 5.250 4.527 0.000 0.000 0.314 177 F C 0.366 176.016 175.800 -0.250 0.000 1.106 177 F CA -0.582 57.184 58.000 -0.390 0.000 0.911 177 F CB 2.863 41.322 39.000 -0.902 0.000 1.190 177 F HN 0.674 nan 8.300 nan 0.000 0.448 178 A N 2.905 125.689 122.820 -0.060 0.000 2.359 178 A HA 0.673 4.993 4.320 0.000 0.000 0.303 178 A C -1.197 176.236 177.584 -0.252 0.000 1.066 178 A CA -0.554 51.346 52.037 -0.227 0.000 0.730 178 A CB 1.404 20.200 19.000 -0.339 0.000 1.211 178 A HN 0.761 nan 8.150 nan 0.000 0.439 179 E N 1.595 121.618 120.200 -0.295 0.000 2.222 179 E HA 0.617 4.967 4.350 0.000 0.000 0.267 179 E C -1.666 174.728 176.600 -0.343 0.000 0.884 179 E CA -0.391 55.909 56.400 -0.167 0.000 0.764 179 E CB 1.317 31.023 29.700 0.009 0.000 1.169 179 E HN 0.643 nan 8.360 nan 0.000 0.413 180 Y N 2.200 122.503 120.300 0.005 0.000 2.567 180 Y HA 0.209 4.759 4.550 0.000 0.000 0.333 180 Y C 1.448 177.342 175.900 -0.011 0.000 1.106 180 Y CA -0.869 57.227 58.100 -0.006 0.000 1.157 180 Y CB 1.206 39.656 38.460 -0.015 0.000 1.277 180 Y HN 0.509 nan 8.280 nan 0.000 0.490 181 M N -0.304 119.372 119.600 0.126 0.000 2.175 181 M HA -0.003 4.477 4.480 0.000 0.000 0.264 181 M C -0.074 176.216 176.300 -0.017 0.000 1.063 181 M CA 1.405 56.712 55.300 0.011 0.000 1.119 181 M CB -0.433 32.137 32.600 -0.049 0.000 1.377 181 M HN 0.319 nan 8.290 nan 0.000 0.415 182 K N 1.034 121.451 120.400 0.029 0.000 2.207 182 K HA 0.326 4.646 4.320 0.000 0.000 0.255 182 K C 0.622 177.248 176.600 0.044 0.000 0.941 182 K CA -0.297 55.985 56.287 -0.008 0.000 0.825 182 K CB 1.880 34.355 32.500 -0.042 0.000 1.119 182 K HN -0.071 nan 8.250 nan 0.000 0.430 183 K N 0.941 121.367 120.400 0.042 0.000 2.211 183 K HA -0.143 4.177 4.320 0.000 0.000 0.203 183 K C 0.569 177.222 176.600 0.087 0.000 1.050 183 K CA 1.362 57.721 56.287 0.120 0.000 0.945 183 K CB 0.220 32.769 32.500 0.082 0.000 0.732 183 K HN 0.519 nan 8.250 nan 0.000 0.451 184 D N -0.213 120.189 120.400 0.003 0.000 2.117 184 D HA -0.103 4.537 4.640 0.000 0.000 0.197 184 D C 1.721 177.967 176.300 -0.089 0.000 0.987 184 D CA 1.297 55.280 54.000 -0.029 0.000 0.829 184 D CB 0.174 40.947 40.800 -0.044 0.000 0.961 184 D HN 0.002 nan 8.370 nan 0.000 0.460 185 S N -0.321 115.288 115.700 -0.150 0.000 2.370 185 S HA -0.195 4.275 4.470 0.000 0.000 0.226 185 S C 2.042 176.244 174.600 -0.663 0.000 1.033 185 S CA 1.079 59.057 58.200 -0.369 0.000 1.011 185 S CB -0.356 62.622 63.200 -0.370 0.000 0.852 185 S HN 0.408 nan 8.310 nan 0.000 0.457 186 A N 1.430 123.973 122.820 -0.462 0.000 1.930 186 A HA 0.191 4.511 4.320 0.000 0.000 0.217 186 A C 2.341 179.690 177.584 -0.391 0.000 1.175 186 A CA 1.556 53.310 52.037 -0.472 0.000 0.627 186 A CB -0.993 17.825 19.000 -0.304 0.000 0.815 186 A HN 0.503 nan 8.150 nan 0.000 0.443 187 A N -0.025 122.753 122.820 -0.070 0.000 1.877 187 A HA -0.171 4.149 4.320 0.000 0.000 0.216 187 A C 2.254 179.733 177.584 -0.175 0.000 1.186 187 A CA 1.515 53.566 52.037 0.022 0.000 0.620 187 A CB -0.504 18.550 19.000 0.089 0.000 0.822 187 A HN 0.528 nan 8.150 nan 0.000 0.443 188 R N -0.581 119.782 120.500 -0.228 0.000 2.083 188 R HA -0.140 4.200 4.340 0.000 0.000 0.237 188 R C 2.531 178.483 176.300 -0.580 0.000 1.137 188 R CA 1.307 57.246 56.100 -0.269 0.000 0.951 188 R CB -0.540 29.680 30.300 -0.134 0.000 0.851 188 R HN 0.536 nan 8.270 nan 0.000 0.434 189 A N 1.670 123.991 122.820 -0.831 0.000 1.845 189 A HA -0.254 4.066 4.320 0.000 0.000 0.215 189 A C 2.098 179.217 177.584 -0.775 0.000 1.195 189 A CA 1.792 53.075 52.037 -1.257 0.000 0.616 189 A CB -0.547 17.946 19.000 -0.845 0.000 0.832 189 A HN 0.283 nan 8.150 nan 0.000 0.443 190 K N -0.187 119.880 120.400 -0.556 0.000 2.089 190 K HA -0.219 4.101 4.320 0.000 0.000 0.210 190 K C 2.277 178.685 176.600 -0.319 0.000 1.048 190 K CA 2.063 58.092 56.287 -0.431 0.000 0.926 190 K CB -0.259 32.006 32.500 -0.391 0.000 0.714 190 K HN 0.478 nan 8.250 nan 0.000 0.448 191 S N -0.086 115.438 115.700 -0.293 0.000 2.387 191 S HA -0.118 4.352 4.470 0.000 0.000 0.226 191 S C 1.376 175.852 174.600 -0.207 0.000 1.026 191 S CA 1.629 59.710 58.200 -0.199 0.000 0.972 191 S CB -0.235 62.873 63.200 -0.154 0.000 0.814 191 S HN 0.391 nan 8.310 nan 0.000 0.477 192 D N 0.462 120.669 120.400 -0.323 0.000 2.305 192 D HA 0.204 4.844 4.640 0.000 0.000 0.206 192 D C 1.628 177.820 176.300 -0.181 0.000 0.974 192 D CA 0.528 54.391 54.000 -0.228 0.000 0.871 192 D CB 0.055 40.709 40.800 -0.244 0.000 0.947 192 D HN 0.401 nan 8.370 nan 0.000 0.516 193 L N -0.297 120.766 121.223 -0.266 0.000 2.463 193 L HA 0.173 4.513 4.340 0.000 0.000 0.219 193 L C 0.452 177.242 176.870 -0.134 0.000 1.088 193 L CA -0.205 54.531 54.840 -0.173 0.000 0.849 193 L CB 0.243 42.176 42.059 -0.209 0.000 1.012 193 L HN 0.008 nan 8.230 nan 0.000 0.468 194 L N 1.358 122.488 121.223 -0.155 0.000 2.385 194 L HA 0.358 4.698 4.340 0.000 0.000 0.281 194 L C 0.962 177.803 176.870 -0.049 0.000 1.106 194 L CA 0.857 55.627 54.840 -0.115 0.000 0.856 194 L CB 0.219 42.197 42.059 -0.135 0.000 1.186 194 L HN 0.267 nan 8.230 nan 0.000 0.453 195 G N 2.857 111.648 108.800 -0.016 0.000 2.175 195 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 195 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 195 G C 0.456 175.353 174.900 -0.005 0.000 0.982 195 G CA 0.194 45.294 45.100 -0.001 0.000 0.641 195 G HN 0.686 nan 8.290 nan 0.000 0.527 196 K N 1.677 122.070 120.400 -0.011 0.000 2.368 196 K HA 0.400 4.720 4.320 0.000 0.000 0.282 196 K C -2.210 174.395 176.600 0.008 0.000 1.035 196 K CA -1.380 54.907 56.287 -0.001 0.000 0.973 196 K CB 0.857 33.358 32.500 0.002 0.000 0.957 196 K HN 0.070 nan 8.250 nan 0.000 0.474 197 P HA 0.144 nan 4.420 nan 0.000 0.287 197 P C -1.044 176.267 177.300 0.017 0.000 1.281 197 P CA -0.152 62.955 63.100 0.012 0.000 0.781 197 P CB 0.722 32.428 31.700 0.010 0.000 0.903 198 L N 3.414 124.649 121.223 0.020 0.000 2.415 198 L HA 0.432 4.772 4.340 0.000 0.000 0.268 198 L C 0.958 177.840 176.870 0.020 0.000 0.984 198 L CA 0.012 54.867 54.840 0.025 0.000 0.853 198 L CB 1.087 43.168 42.059 0.037 0.000 1.215 198 L HN 0.697 nan 8.230 nan 0.000 0.419 199 G N 5.844 114.653 108.800 0.016 0.000 2.611 199 G HA2 -0.293 3.667 3.960 0.000 0.000 0.301 199 G HA3 -0.293 3.667 3.960 0.000 0.000 0.301 199 G C -1.618 173.288 174.900 0.010 0.000 1.233 199 G CA 0.271 45.378 45.100 0.012 0.000 0.993 199 G HN 0.583 nan 8.290 nan 0.000 0.553 200 P HA 0.208 nan 4.420 nan 0.000 0.253 200 P C 0.388 177.690 177.300 0.003 0.000 1.260 200 P CA 0.553 63.656 63.100 0.005 0.000 0.800 200 P CB 0.192 31.894 31.700 0.003 0.000 1.162 201 R N -0.485 120.018 120.500 0.006 0.000 2.758 201 R HA 0.582 4.922 4.340 0.000 0.000 0.265 201 R C -0.197 176.106 176.300 0.004 0.000 1.016 201 R CA -0.314 55.788 56.100 0.004 0.000 1.040 201 R CB 0.556 30.862 30.300 0.010 0.000 1.152 201 R HN -0.167 nan 8.270 nan 0.000 0.503 202 T N 2.413 116.966 114.554 -0.003 0.000 2.833 202 T HA 0.400 4.750 4.350 0.000 0.000 0.297 202 T C 0.432 175.139 174.700 0.012 0.000 1.015 202 T CA -0.618 61.483 62.100 0.001 0.000 0.963 202 T CB 0.797 69.659 68.868 -0.010 0.000 0.955 202 T HN 0.223 nan 8.240 nan 0.000 0.449 203 L N 2.938 124.174 121.223 0.022 0.000 2.473 203 L HA 0.407 4.747 4.340 0.000 0.000 0.268 203 L C -0.335 176.577 176.870 0.068 0.000 1.215 203 L CA -0.609 54.253 54.840 0.037 0.000 0.823 203 L CB 0.193 42.263 42.059 0.018 0.000 1.099 203 L HN 0.593 nan 8.230 nan 0.000 0.483 204 Y N 1.159 121.425 120.300 -0.056 0.000 2.462 204 Y HA 0.653 5.203 4.550 0.000 0.000 0.346 204 Y C -0.902 174.961 175.900 -0.063 0.000 0.976 204 Y CA -0.901 57.161 58.100 -0.064 0.000 1.044 204 Y CB 1.737 40.149 38.460 -0.080 0.000 1.230 204 Y HN 0.193 nan 8.280 nan 0.000 0.455 205 V N 5.517 124.893 119.914 -0.896 0.000 2.680 205 V HA 0.466 4.586 4.120 0.000 0.000 0.309 205 V C -1.363 174.250 176.094 -0.802 0.000 1.052 205 V CA -0.772 61.127 62.300 -0.669 0.000 0.908 205 V CB 1.725 33.277 31.823 -0.452 0.000 1.001 205 V HN 0.908 nan 8.190 nan 0.000 0.431 206 H N 1.660 120.395 119.070 -0.558 0.000 2.947 206 H HA 0.475 5.031 4.556 0.000 0.000 0.354 206 H C -1.765 173.481 175.328 -0.137 0.000 1.085 206 H CA -0.674 55.192 56.048 -0.303 0.000 1.253 206 H CB 1.042 30.741 29.762 -0.105 0.000 1.757 206 H HN 0.597 nan 8.280 nan 0.000 0.523 207 W N 3.843 124.793 121.300 -0.584 0.000 2.253 207 W HA 0.277 4.937 4.660 -0.000 0.000 0.322 207 W C -0.044 176.136 176.519 -0.566 0.000 1.342 207 W CA -0.054 57.028 57.345 -0.437 0.000 1.218 207 W CB 1.299 30.615 29.460 -0.241 0.000 1.205 207 W HN 0.553 nan 8.180 nan 0.000 0.551 208 T N 3.736 118.331 114.554 0.068 0.000 2.733 208 T HA 0.057 4.407 4.350 0.000 0.000 0.294 208 T C 0.462 175.288 174.700 0.210 0.000 0.956 208 T CA -0.626 61.558 62.100 0.140 0.000 0.987 208 T CB 0.924 69.934 68.868 0.238 0.000 0.920 208 T HN 0.359 nan 8.240 nan 0.000 0.470 209 D N 2.440 122.917 120.400 0.128 0.000 2.117 209 D HA 0.081 4.721 4.640 0.000 0.000 0.197 209 D C 0.851 177.185 176.300 0.056 0.000 0.987 209 D CA 0.586 54.620 54.000 0.056 0.000 0.829 209 D CB 0.055 40.868 40.800 0.022 0.000 0.961 209 D HN 0.625 nan 8.370 nan 0.000 0.460 210 A N 0.481 123.356 122.820 0.093 0.000 2.318 210 A HA 0.649 4.969 4.320 0.000 0.000 0.324 210 A C 0.555 178.198 177.584 0.098 0.000 1.170 210 A CA -0.485 51.625 52.037 0.123 0.000 0.810 210 A CB 1.158 20.249 19.000 0.151 0.000 1.198 210 A HN 0.149 nan 8.150 nan 0.000 0.484 211 G N 1.340 110.204 108.800 0.106 0.000 2.380 211 G HA2 0.430 4.390 3.960 0.000 0.000 0.242 211 G HA3 0.430 4.390 3.960 0.000 0.000 0.242 211 G C -0.226 174.745 174.900 0.117 0.000 1.298 211 G CA -0.151 45.012 45.100 0.105 0.000 0.878 211 G HN 0.747 nan 8.290 nan 0.000 0.542 212 Q N 0.397 120.257 119.800 0.100 0.000 2.288 212 Q HA 0.476 4.816 4.340 0.000 0.000 0.258 212 Q C 0.364 176.434 176.000 0.116 0.000 0.957 212 Q CA -0.007 55.858 55.803 0.104 0.000 0.919 212 Q CB 1.325 30.111 28.738 0.080 0.000 1.185 212 Q HN 0.552 nan 8.270 nan 0.000 0.408 213 L N -0.332 120.979 121.223 0.146 0.000 2.334 213 L HA 0.865 5.205 4.340 0.000 0.000 0.270 213 L C 0.264 177.264 176.870 0.217 0.000 1.018 213 L CA -1.138 53.785 54.840 0.139 0.000 0.811 213 L CB 1.519 43.622 42.059 0.075 0.000 1.271 213 L HN 0.618 nan 8.230 nan 0.000 0.443 214 T N -3.670 110.952 114.554 0.113 0.000 2.888 214 T HA 0.507 4.857 4.350 0.000 0.000 0.288 214 T C -2.310 172.303 174.700 -0.145 0.000 1.063 214 T CA -1.981 60.190 62.100 0.118 0.000 1.010 214 T CB 1.933 70.853 68.868 0.087 0.000 1.214 214 T HN 0.343 nan 8.240 nan 0.000 0.533 215 P HA 0.014 nan 4.420 nan 0.000 0.221 215 P C 1.408 178.677 177.300 -0.052 0.000 1.145 215 P CA 1.206 64.132 63.100 -0.290 0.000 0.795 215 P CB -0.276 31.338 31.700 -0.143 0.000 0.775 216 A N -0.610 122.206 122.820 -0.007 0.000 1.897 216 A HA -0.113 4.207 4.320 0.000 0.000 0.215 216 A C 1.805 179.442 177.584 0.089 0.000 1.181 216 A CA 1.287 53.353 52.037 0.049 0.000 0.620 216 A CB -1.332 17.686 19.000 0.030 0.000 0.821 216 A HN 0.047 nan 8.150 nan 0.000 0.443 217 L N -0.004 121.248 121.223 0.047 0.000 2.376 217 L HA 0.046 4.386 4.340 0.000 0.000 0.219 217 L C 2.159 179.067 176.870 0.063 0.000 1.133 217 L CA 0.785 55.664 54.840 0.065 0.000 0.816 217 L CB -1.507 40.590 42.059 0.062 0.000 0.933 217 L HN 0.351 nan 8.230 nan 0.000 0.449 218 L N -0.877 120.334 121.223 -0.021 0.000 2.261 218 L HA -0.166 4.174 4.340 0.000 0.000 0.216 218 L C 0.687 177.547 176.870 -0.016 0.000 1.114 218 L CA 0.770 55.566 54.840 -0.073 0.000 0.777 218 L CB -0.432 41.453 42.059 -0.291 0.000 0.910 218 L HN 0.330 nan 8.230 nan 0.000 0.440 219 H N -0.418 118.712 119.070 0.100 0.000 2.552 219 H HA 0.167 4.723 4.556 0.000 0.000 0.311 219 H C -0.061 175.342 175.328 0.125 0.000 1.071 219 H CA -0.255 55.861 56.048 0.113 0.000 1.307 219 H CB 1.733 31.511 29.762 0.027 0.000 1.416 219 H HN -0.064 nan 8.280 nan 0.000 0.464 220 S N 1.936 117.774 115.700 0.230 0.000 2.592 220 S HA 0.126 4.596 4.470 0.000 0.000 0.271 220 S C 1.190 175.953 174.600 0.273 0.000 1.326 220 S CA -0.447 57.865 58.200 0.186 0.000 1.024 220 S CB 0.668 63.945 63.200 0.128 0.000 0.921 220 S HN 0.669 nan 8.310 nan 0.000 0.527 221 R N 1.078 121.694 120.500 0.194 0.000 2.404 221 R HA 0.346 4.686 4.340 0.000 0.000 0.237 221 R C -0.369 176.061 176.300 0.218 0.000 0.907 221 R CA 0.009 56.227 56.100 0.198 0.000 1.063 221 R CB 0.314 30.702 30.300 0.145 0.000 1.134 221 R HN 0.477 nan 8.270 nan 0.000 0.529 222 C N 0.695 120.090 119.300 0.159 0.000 2.454 222 C HA 0.644 5.104 4.460 0.000 0.000 0.336 222 C C -0.521 174.519 174.990 0.084 0.000 1.189 222 C CA -0.713 58.372 59.018 0.112 0.000 1.877 222 C CB 0.935 28.673 27.740 -0.003 0.000 2.348 222 C HN 0.301 nan 8.230 nan 0.000 0.508 223 L N 1.489 122.751 121.223 0.065 0.000 2.376 223 L HA 0.656 4.996 4.340 0.000 0.000 0.258 223 L C -0.747 176.134 176.870 0.019 0.000 1.013 223 L CA -0.387 54.434 54.840 -0.033 0.000 0.822 223 L CB 1.764 43.758 42.059 -0.108 0.000 1.388 223 L HN 0.645 nan 8.230 nan 0.000 0.413 224 C N 1.883 121.175 119.300 -0.013 0.000 2.408 224 C HA 0.806 5.266 4.460 0.000 0.000 0.321 224 C C -0.481 174.527 174.990 0.030 0.000 1.245 224 C CA -0.320 58.717 59.018 0.032 0.000 1.523 224 C CB 1.237 28.957 27.740 -0.034 0.000 2.178 224 C HN 0.521 nan 8.230 nan 0.000 0.488 225 V N 7.373 127.341 119.914 0.091 0.000 2.448 225 V HA 0.597 4.717 4.120 0.000 0.000 0.295 225 V C -0.348 175.801 176.094 0.093 0.000 1.025 225 V CA -0.047 62.287 62.300 0.056 0.000 0.859 225 V CB 1.620 33.468 31.823 0.043 0.000 0.988 225 V HN 0.998 nan 8.190 nan 0.000 0.431 226 D N 3.995 124.421 120.400 0.043 0.000 2.744 226 D HA 0.505 5.145 4.640 0.000 0.000 0.304 226 D C 0.015 176.320 176.300 0.010 0.000 1.179 226 D CA -0.960 53.079 54.000 0.065 0.000 1.024 226 D CB 1.623 42.447 40.800 0.040 0.000 1.453 226 D HN 0.127 nan 8.370 nan 0.000 0.529 227 R N -1.213 119.297 120.500 0.016 0.000 3.908 227 R HA -0.082 4.258 4.340 0.000 0.000 0.381 227 R C -0.616 175.659 176.300 -0.041 0.000 1.135 227 R CA 0.333 56.433 56.100 -0.001 0.000 0.990 227 R CB -2.455 27.847 30.300 0.003 0.000 1.557 227 R HN 0.548 nan 8.270 nan 0.000 0.535 228 L N 1.071 122.255 121.223 -0.064 0.000 2.473 228 L HA 0.261 4.601 4.340 0.000 0.000 0.268 228 L C -1.319 175.498 176.870 -0.089 0.000 1.215 228 L CA -1.611 53.118 54.840 -0.185 0.000 0.823 228 L CB -0.004 41.945 42.059 -0.183 0.000 1.099 228 L HN -0.099 nan 8.230 nan 0.000 0.483 229 P HA 0.125 nan 4.420 nan 0.000 0.269 229 P C -2.485 174.885 177.300 0.117 0.000 1.215 229 P CA -1.030 62.091 63.100 0.035 0.000 0.780 229 P CB -0.204 31.552 31.700 0.092 0.000 0.898 230 P HA 0.017 nan 4.420 nan 0.000 0.262 230 P C 1.028 178.389 177.300 0.102 0.000 1.182 230 P CA 1.350 64.499 63.100 0.082 0.000 0.761 230 P CB -0.055 31.678 31.700 0.055 0.000 0.795 231 G N 2.832 111.687 108.800 0.091 0.000 2.186 231 G HA2 -0.312 3.648 3.960 0.000 0.000 0.266 231 G HA3 -0.312 3.648 3.960 0.000 0.000 0.266 231 G C 0.155 175.105 174.900 0.083 0.000 0.982 231 G CA -0.024 45.115 45.100 0.066 0.000 0.670 231 G HN 0.601 nan 8.290 nan 0.000 0.533 232 F N 1.052 120.996 119.950 -0.010 0.000 2.578 232 F HA 0.521 5.048 4.527 0.000 0.000 0.376 232 F C 0.304 176.090 175.800 -0.023 0.000 1.085 232 F CA -0.333 57.658 58.000 -0.014 0.000 1.260 232 F CB 0.660 39.654 39.000 -0.010 0.000 1.095 232 F HN -0.009 nan 8.300 nan 0.000 0.573 233 N N 5.138 123.285 118.700 -0.923 0.000 2.791 233 N HA 0.134 4.874 4.740 0.000 0.000 0.265 233 N C -1.702 173.208 175.510 -1.000 0.000 1.580 233 N CA -0.187 52.377 53.050 -0.811 0.000 0.809 233 N CB 0.085 38.357 38.487 -0.357 0.000 1.178 233 N HN 0.656 nan 8.380 nan 0.000 0.499 234 D N 1.888 121.282 120.400 -1.677 0.000 2.513 234 D HA 0.123 4.763 4.640 0.000 0.000 0.295 234 D C 1.547 177.828 176.300 -0.032 0.000 1.202 234 D CA -0.169 53.486 54.000 -0.574 0.000 0.849 234 D CB 1.163 41.842 40.800 -0.202 0.000 1.116 234 D HN 0.092 nan 8.370 nan 0.000 0.502 235 V N 0.049 119.918 119.914 -0.075 0.000 2.343 235 V HA -0.180 3.940 4.120 0.000 0.000 0.247 235 V C 1.923 178.016 176.094 -0.000 0.000 1.051 235 V CA 1.169 63.474 62.300 0.008 0.000 1.036 235 V CB -0.156 31.633 31.823 -0.057 0.000 0.654 235 V HN 0.340 nan 8.190 nan 0.000 0.451 236 D N 0.722 121.101 120.400 -0.035 0.000 2.117 236 D HA -0.114 4.526 4.640 0.000 0.000 0.197 236 D C 2.207 178.514 176.300 0.011 0.000 0.987 236 D CA 1.831 55.816 54.000 -0.025 0.000 0.829 236 D CB 0.119 40.893 40.800 -0.043 0.000 0.961 236 D HN 0.525 nan 8.370 nan 0.000 0.460 237 A N 1.025 123.870 122.820 0.042 0.000 1.878 237 A HA -0.018 4.302 4.320 0.000 0.000 0.213 237 A C 2.247 179.901 177.584 0.117 0.000 1.192 237 A CA 0.290 52.375 52.037 0.081 0.000 0.619 237 A CB -0.755 18.312 19.000 0.112 0.000 0.837 237 A HN 0.195 nan 8.150 nan 0.000 0.446 238 L N -0.206 121.140 121.223 0.204 0.000 2.012 238 L HA -0.265 4.075 4.340 0.000 0.000 0.210 238 L C 2.410 179.333 176.870 0.089 0.000 1.073 238 L CA 2.168 57.113 54.840 0.176 0.000 0.748 238 L CB -0.338 41.898 42.059 0.295 0.000 0.891 238 L HN 0.490 nan 8.230 nan 0.000 0.431 239 c N -0.833 117.805 118.600 0.063 0.000 2.446 239 c HA -0.038 4.532 4.570 0.000 0.000 0.279 239 c C 2.791 176.897 174.090 0.027 0.000 1.366 239 c CA 0.029 56.373 56.329 0.024 0.000 1.763 239 c CB -1.013 41.484 42.510 -0.022 0.000 1.929 239 c HN 0.511 nan 8.230 nan 0.000 0.509 240 R N 2.072 122.590 120.500 0.031 0.000 2.061 240 R HA -0.033 4.307 4.340 0.000 0.000 0.230 240 R C 2.349 178.673 176.300 0.040 0.000 1.140 240 R CA 2.212 58.329 56.100 0.027 0.000 0.940 240 R CB -1.276 29.039 30.300 0.025 0.000 0.839 240 R HN 0.420 nan 8.270 nan 0.000 0.429 241 A N 0.987 123.834 122.820 0.045 0.000 1.903 241 A HA -0.171 4.149 4.320 0.000 0.000 0.219 241 A C 2.287 179.905 177.584 0.057 0.000 1.191 241 A CA 1.823 53.886 52.037 0.043 0.000 0.638 241 A CB -0.784 18.237 19.000 0.034 0.000 0.823 241 A HN 0.365 nan 8.150 nan 0.000 0.451 242 L N 0.127 121.396 121.223 0.077 0.000 2.650 242 L HA 0.001 4.341 4.340 0.000 0.000 0.235 242 L C 1.508 178.488 176.870 0.183 0.000 1.149 242 L CA 0.618 55.536 54.840 0.130 0.000 0.887 242 L CB 0.010 42.162 42.059 0.155 0.000 1.021 242 L HN 0.271 nan 8.230 nan 0.000 0.441 243 S N -0.484 115.288 115.700 0.120 0.000 2.539 243 S HA 0.183 4.653 4.470 0.000 0.000 0.221 243 S C 2.023 176.678 174.600 0.092 0.000 0.987 243 S CA 0.329 58.603 58.200 0.125 0.000 0.929 243 S CB 0.459 63.700 63.200 0.068 0.000 0.832 243 S HN 0.383 nan 8.310 nan 0.000 0.492 244 A N 1.125 123.988 122.820 0.071 0.000 2.298 244 A HA 0.012 4.332 4.320 0.000 0.000 0.215 244 A C 1.536 179.132 177.584 0.020 0.000 1.193 244 A CA 1.452 53.512 52.037 0.038 0.000 0.697 244 A CB -0.445 18.575 19.000 0.033 0.000 0.774 244 A HN 0.401 nan 8.150 nan 0.000 0.492 245 V N -3.337 116.601 119.914 0.039 0.000 3.219 245 V HA 0.230 4.350 4.120 0.000 0.000 0.214 245 V C 0.310 176.242 176.094 -0.270 0.000 1.433 245 V CA 0.421 62.690 62.300 -0.052 0.000 1.301 245 V CB -0.283 31.616 31.823 0.127 0.000 1.160 245 V HN 0.544 nan 8.190 nan 0.000 0.505 246 H N -1.032 118.111 119.070 0.122 0.000 2.985 246 H HA 0.738 5.294 4.556 0.000 0.000 0.360 246 H C -0.809 174.662 175.328 0.238 0.000 1.221 246 H CA -0.297 55.853 56.048 0.170 0.000 1.121 246 H CB 1.800 31.681 29.762 0.198 0.000 1.854 246 H HN 0.091 nan 8.280 nan 0.000 0.551 247 S N 2.357 118.228 115.700 0.285 0.000 2.489 247 S HA 0.341 4.811 4.470 0.000 0.000 0.291 247 S C -2.534 172.028 174.600 -0.062 0.000 1.151 247 S CA -1.387 56.884 58.200 0.118 0.000 1.082 247 S CB 0.750 63.980 63.200 0.051 0.000 1.019 247 S HN 0.356 nan 8.310 nan 0.000 0.492 248 P HA 0.103 nan 4.420 nan 0.000 0.271 248 P C 0.847 177.993 177.300 -0.257 0.000 1.233 248 P CA -0.065 62.677 63.100 -0.595 0.000 0.764 248 P CB 0.504 31.930 31.700 -0.456 0.000 0.825 249 T N 1.139 115.579 114.554 -0.190 0.000 3.035 249 T HA -0.006 4.344 4.350 0.000 0.000 0.268 249 T C 0.207 174.922 174.700 0.024 0.000 1.109 249 T CA 0.628 62.703 62.100 -0.042 0.000 1.119 249 T CB -0.438 68.439 68.868 0.015 0.000 0.900 249 T HN 0.282 nan 8.240 nan 0.000 0.503 250 F N -0.228 119.621 119.950 -0.168 0.000 2.613 250 F HA 0.622 5.149 4.527 0.000 0.000 0.310 250 F C -1.692 174.028 175.800 -0.133 0.000 1.085 250 F CA -1.802 56.129 58.000 -0.115 0.000 0.945 250 F CB 1.996 40.952 39.000 -0.073 0.000 1.298 250 F HN 0.070 nan 8.300 nan 0.000 0.455 251 c N 5.217 123.399 118.600 -0.696 0.000 3.122 251 c HA 0.586 5.156 4.570 0.000 0.000 0.415 251 c C -1.485 172.325 174.090 -0.466 0.000 1.033 251 c CA -0.147 55.992 56.329 -0.317 0.000 1.262 251 c CB 0.300 42.699 42.510 -0.186 0.000 1.641 251 c HN 1.028 nan 8.230 nan 0.000 0.540 252 Q N 2.820 122.497 119.800 -0.205 0.000 2.534 252 Q HA 0.727 5.067 4.340 0.000 0.000 0.290 252 Q C -1.474 174.507 176.000 -0.031 0.000 0.991 252 Q CA -0.679 55.028 55.803 -0.160 0.000 0.783 252 Q CB 1.943 30.565 28.738 -0.193 0.000 1.470 252 Q HN 0.687 nan 8.270 nan 0.000 0.406 253 L N 0.790 121.975 121.223 -0.064 0.000 2.439 253 L HA 0.664 5.004 4.340 0.000 0.000 0.259 253 L C -0.398 176.362 176.870 -0.183 0.000 1.129 253 L CA -0.027 54.760 54.840 -0.087 0.000 0.803 253 L CB 1.276 43.300 42.059 -0.059 0.000 1.161 253 L HN 0.720 nan 8.230 nan 0.000 0.462 254 A N 1.342 123.942 122.820 -0.366 0.000 2.506 254 A HA 0.375 4.695 4.320 0.000 0.000 0.320 254 A C -0.506 176.914 177.584 -0.274 0.000 1.424 254 A CA -0.281 51.436 52.037 -0.533 0.000 1.044 254 A CB -0.292 17.880 19.000 -1.381 0.000 1.140 254 A HN 0.649 nan 8.150 nan 0.000 0.538 255 C N 3.259 122.464 119.300 -0.159 0.000 2.295 255 C HA 0.710 5.170 4.460 0.000 0.000 0.331 255 C C 1.216 176.172 174.990 -0.058 0.000 1.280 255 C CA 0.094 59.058 59.018 -0.089 0.000 1.746 255 C CB -0.067 27.634 27.740 -0.065 0.000 2.328 255 C HN 0.998 nan 8.230 nan 0.000 0.521 256 G N 3.128 111.907 108.800 -0.035 0.000 2.621 256 G HA2 0.286 4.246 3.960 0.000 0.000 0.271 256 G HA3 0.286 4.246 3.960 0.000 0.000 0.271 256 G C 0.067 174.965 174.900 -0.003 0.000 1.236 256 G CA 0.019 45.114 45.100 -0.007 0.000 0.958 256 G HN 0.674 nan 8.290 nan 0.000 0.512 257 Q N -0.118 119.687 119.800 0.008 0.000 2.399 257 Q HA 0.167 4.507 4.340 0.000 0.000 0.307 257 Q C -0.045 175.959 176.000 0.007 0.000 0.933 257 Q CA 0.046 55.854 55.803 0.007 0.000 0.995 257 Q CB 0.558 29.303 28.738 0.013 0.000 1.191 257 Q HN 0.600 nan 8.270 nan 0.000 0.426 258 D N -2.171 118.231 120.400 0.005 0.000 2.479 258 D HA 0.097 4.737 4.640 0.000 0.000 0.216 258 D C 0.844 177.144 176.300 0.000 0.000 1.110 258 D CA 0.145 54.148 54.000 0.005 0.000 0.841 258 D CB 0.430 41.235 40.800 0.009 0.000 1.040 258 D HN 0.175 nan 8.370 nan 0.000 0.505 259 G N 1.377 110.174 108.800 -0.004 0.000 3.727 259 G HA2 0.153 4.113 3.960 0.000 0.000 0.301 259 G HA3 0.153 4.113 3.960 0.000 0.000 0.301 259 G C 0.368 175.261 174.900 -0.012 0.000 1.128 259 G CA -0.507 44.588 45.100 -0.008 0.000 1.545 259 G HN -0.189 nan 8.290 nan 0.000 0.555 260 Q N -0.004 119.792 119.800 -0.007 0.000 2.841 260 Q HA 0.244 4.584 4.340 0.000 0.000 0.198 260 Q C 0.089 176.079 176.000 -0.018 0.000 1.135 260 Q CA 0.158 55.957 55.803 -0.006 0.000 1.167 260 Q CB 0.901 29.643 28.738 0.007 0.000 1.288 260 Q HN 0.370 nan 8.270 nan 0.000 0.670 261 L N 1.264 122.480 121.223 -0.012 0.000 2.356 261 L HA 0.295 4.635 4.340 0.000 0.000 0.277 261 L C -0.618 176.248 176.870 -0.006 0.000 0.996 261 L CA -0.845 53.979 54.840 -0.025 0.000 0.822 261 L CB 1.467 43.518 42.059 -0.014 0.000 1.256 261 L HN 0.190 nan 8.230 nan 0.000 0.413 262 K N 2.667 123.039 120.400 -0.047 0.000 2.240 262 K HA 0.283 4.603 4.320 0.000 0.000 0.271 262 K C 0.715 177.345 176.600 0.050 0.000 1.018 262 K CA -0.577 55.729 56.287 0.031 0.000 0.874 262 K CB 1.493 34.023 32.500 0.050 0.000 1.098 262 K HN 0.730 nan 8.250 nan 0.000 0.458 263 G N 3.860 112.755 108.800 0.159 0.000 2.872 263 G HA2 0.048 4.008 3.960 0.000 0.000 0.246 263 G HA3 0.048 4.008 3.960 0.000 0.000 0.246 263 G C -0.093 174.976 174.900 0.282 0.000 0.789 263 G CA 0.494 45.698 45.100 0.172 0.000 1.940 263 G HN 0.589 nan 8.290 nan 0.000 0.573 264 F N -2.208 117.763 119.950 0.034 0.000 2.877 264 F HA 0.810 5.337 4.527 0.000 0.000 0.319 264 F C -0.667 175.158 175.800 0.042 0.000 1.174 264 F CA -1.301 56.710 58.000 0.019 0.000 0.903 264 F CB 0.987 39.987 39.000 -0.001 0.000 1.357 264 F HN 0.305 nan 8.300 nan 0.000 0.472 265 A N 0.821 123.763 122.820 0.203 0.000 2.606 265 A HA 0.793 5.113 4.320 0.000 0.000 0.293 265 A C -2.191 175.532 177.584 0.231 0.000 1.082 265 A CA -0.809 51.284 52.037 0.093 0.000 0.685 265 A CB 1.710 20.764 19.000 0.090 0.000 1.284 265 A HN 1.112 nan 8.150 nan 0.000 0.408 266 V N 2.089 122.133 119.914 0.217 0.000 2.604 266 V HA 0.594 4.714 4.120 0.000 0.000 0.305 266 V C -0.558 175.727 176.094 0.319 0.000 1.043 266 V CA -0.483 61.957 62.300 0.232 0.000 0.888 266 V CB 1.497 33.422 31.823 0.170 0.000 0.995 266 V HN 0.749 nan 8.190 nan 0.000 0.429 267 L N 3.304 124.667 121.223 0.233 0.000 2.354 267 L HA 0.724 5.064 4.340 0.000 0.000 0.264 267 L C -0.433 176.545 176.870 0.182 0.000 1.008 267 L CA -0.523 54.466 54.840 0.247 0.000 0.819 267 L CB 2.493 44.681 42.059 0.214 0.000 1.339 267 L HN 0.755 nan 8.230 nan 0.000 0.420 268 E N 0.603 120.854 120.200 0.086 0.000 2.336 268 E HA 0.622 4.972 4.350 0.000 0.000 0.267 268 E C -1.991 174.523 176.600 -0.144 0.000 0.906 268 E CA -0.421 56.020 56.400 0.068 0.000 0.781 268 E CB 2.401 32.130 29.700 0.049 0.000 1.261 268 E HN 0.367 nan 8.360 nan 0.000 0.436 269 Y N 0.451 120.792 120.300 0.067 0.000 2.562 269 Y HA 0.184 4.734 4.550 0.000 0.000 0.345 269 Y C 0.702 176.631 175.900 0.049 0.000 1.045 269 Y CA -0.712 57.422 58.100 0.057 0.000 1.028 269 Y CB 1.939 40.417 38.460 0.030 0.000 1.297 269 Y HN 0.608 nan 8.280 nan 0.000 0.463 270 E N 0.121 120.431 120.200 0.183 0.000 2.118 270 E HA -0.124 4.226 4.350 0.000 0.000 0.195 270 E C 0.536 177.199 176.600 0.105 0.000 0.992 270 E CA 1.674 58.146 56.400 0.119 0.000 0.804 270 E CB 0.095 29.856 29.700 0.102 0.000 0.741 270 E HN 0.532 nan 8.360 nan 0.000 0.458 271 T N -3.280 111.337 114.554 0.104 0.000 2.916 271 T HA 0.588 4.938 4.350 0.000 0.000 0.292 271 T C 0.681 175.424 174.700 0.072 0.000 1.064 271 T CA -0.365 61.776 62.100 0.068 0.000 1.011 271 T CB 1.895 70.782 68.868 0.031 0.000 1.152 271 T HN -0.051 nan 8.240 nan 0.000 0.510 272 A N 0.446 123.310 122.820 0.073 0.000 2.015 272 A HA 0.047 4.367 4.320 0.000 0.000 0.219 272 A C 2.106 179.725 177.584 0.059 0.000 1.163 272 A CA 1.546 53.650 52.037 0.111 0.000 0.646 272 A CB -0.892 18.193 19.000 0.141 0.000 0.806 272 A HN 0.953 nan 8.150 nan 0.000 0.448 273 E N -0.572 119.617 120.200 -0.018 0.000 2.107 273 E HA -0.109 4.241 4.350 0.000 0.000 0.191 273 E C 1.960 178.443 176.600 -0.194 0.000 0.982 273 E CA 0.990 57.346 56.400 -0.073 0.000 0.809 273 E CB -0.132 29.526 29.700 -0.070 0.000 0.756 273 E HN 0.699 nan 8.360 nan 0.000 0.459 274 M N -0.029 119.408 119.600 -0.271 0.000 2.175 274 M HA -0.097 4.383 4.480 0.000 0.000 0.264 274 M C 2.369 178.337 176.300 -0.553 0.000 1.063 274 M CA 1.305 56.248 55.300 -0.595 0.000 1.119 274 M CB -0.059 32.362 32.600 -0.297 0.000 1.377 274 M HN 0.100 nan 8.290 nan 0.000 0.415 275 A N 0.181 122.792 122.820 -0.347 0.000 1.873 275 A HA -0.192 4.128 4.320 0.000 0.000 0.215 275 A C 1.961 179.383 177.584 -0.269 0.000 1.186 275 A CA 1.824 53.579 52.037 -0.470 0.000 0.616 275 A CB -0.752 18.232 19.000 -0.026 0.000 0.823 275 A HN 0.524 nan 8.150 nan 0.000 0.442 276 E N 0.093 120.311 120.200 0.031 0.000 2.048 276 E HA -0.274 4.076 4.350 0.000 0.000 0.202 276 E C 1.931 178.541 176.600 0.018 0.000 1.021 276 E CA 1.842 58.361 56.400 0.198 0.000 0.825 276 E CB -0.209 29.597 29.700 0.178 0.000 0.756 276 E HN 0.735 nan 8.360 nan 0.000 0.454 277 E N 0.040 120.198 120.200 -0.070 0.000 2.077 277 E HA -0.223 4.127 4.350 0.000 0.000 0.193 277 E C 2.124 178.693 176.600 -0.052 0.000 0.989 277 E CA 0.822 57.206 56.400 -0.026 0.000 0.800 277 E CB -0.219 29.508 29.700 0.045 0.000 0.746 277 E HN 0.391 nan 8.360 nan 0.000 0.452 278 A N 1.762 124.471 122.820 -0.184 0.000 1.883 278 A HA -0.275 4.045 4.320 0.000 0.000 0.217 278 A C 2.232 179.710 177.584 -0.177 0.000 1.186 278 A CA 1.637 53.549 52.037 -0.209 0.000 0.624 278 A CB -0.555 18.076 19.000 -0.615 0.000 0.822 278 A HN 0.161 nan 8.150 nan 0.000 0.444 279 Q N -0.389 119.251 119.800 -0.266 0.000 2.084 279 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 279 Q C 2.245 178.182 176.000 -0.105 0.000 0.978 279 Q CA 2.261 57.910 55.803 -0.257 0.000 0.844 279 Q CB -0.361 28.057 28.738 -0.534 0.000 0.898 279 Q HN 0.837 nan 8.270 nan 0.000 0.426 280 Q N -0.449 119.323 119.800 -0.046 0.000 2.112 280 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 280 Q C 2.092 178.093 176.000 0.002 0.000 0.987 280 Q CA 1.870 57.677 55.803 0.006 0.000 0.858 280 Q CB -0.003 28.753 28.738 0.030 0.000 0.905 280 Q HN 0.294 nan 8.270 nan 0.000 0.420 281 Q N -0.656 119.142 119.800 -0.004 0.000 2.123 281 Q HA -0.032 4.308 4.340 0.000 0.000 0.196 281 Q C 1.842 177.844 176.000 0.003 0.000 0.958 281 Q CA 1.252 57.060 55.803 0.007 0.000 0.841 281 Q CB -0.092 28.657 28.738 0.018 0.000 0.915 281 Q HN 0.440 nan 8.270 nan 0.000 0.455 282 A N 0.896 123.709 122.820 -0.011 0.000 1.929 282 A HA -0.114 4.206 4.320 0.000 0.000 0.216 282 A C 0.826 178.406 177.584 -0.008 0.000 1.176 282 A CA 0.851 52.883 52.037 -0.007 0.000 0.628 282 A CB -0.649 18.345 19.000 -0.009 0.000 0.816 282 A HN 0.482 nan 8.150 nan 0.000 0.444 283 D N -1.429 118.960 120.400 -0.019 0.000 2.531 283 D HA 0.345 4.985 4.640 0.000 0.000 0.239 283 D C 1.221 177.529 176.300 0.013 0.000 1.144 283 D CA 1.801 55.795 54.000 -0.009 0.000 0.869 283 D CB 0.137 40.929 40.800 -0.014 0.000 1.160 283 D HN 0.612 nan 8.370 nan 0.000 0.484 284 G N 2.831 111.649 108.800 0.029 0.000 2.284 284 G HA2 -0.286 3.674 3.960 0.000 0.000 0.230 284 G HA3 -0.286 3.674 3.960 0.000 0.000 0.230 284 G C 0.447 175.421 174.900 0.124 0.000 1.021 284 G CA -0.025 45.114 45.100 0.066 0.000 0.619 284 G HN 0.651 nan 8.290 nan 0.000 0.510 285 L N 2.199 123.459 121.223 0.062 0.000 2.628 285 L HA 0.401 4.741 4.340 0.000 0.000 0.292 285 L C 1.174 178.038 176.870 -0.011 0.000 1.250 285 L CA 1.142 56.004 54.840 0.035 0.000 0.892 285 L CB 0.794 42.856 42.059 0.005 0.000 1.138 285 L HN 0.319 nan 8.230 nan 0.000 0.502 286 S N 4.315 119.979 115.700 -0.061 0.000 2.584 286 S HA 0.694 5.164 4.470 0.000 0.000 0.273 286 S C -0.707 173.816 174.600 -0.129 0.000 1.311 286 S CA -0.551 57.526 58.200 -0.205 0.000 1.034 286 S CB 0.450 63.491 63.200 -0.265 0.000 0.939 286 S HN 0.557 nan 8.310 nan 0.000 0.513 287 L N 3.931 125.063 121.223 -0.151 0.000 2.982 287 L HA 0.581 4.921 4.340 0.000 0.000 0.262 287 L C -0.102 176.701 176.870 -0.111 0.000 0.932 287 L CA 0.770 55.549 54.840 -0.102 0.000 1.058 287 L CB 0.476 42.461 42.059 -0.124 0.000 1.665 287 L HN 1.024 nan 8.230 nan 0.000 0.499 288 G N 2.928 111.717 108.800 -0.018 0.000 2.598 288 G HA2 -0.166 3.794 3.960 0.000 0.000 0.244 288 G HA3 -0.166 3.794 3.960 0.000 0.000 0.244 288 G C 0.597 175.478 174.900 -0.030 0.000 1.302 288 G CA 0.039 45.155 45.100 0.028 0.000 0.903 288 G HN 1.602 nan 8.290 nan 0.000 0.575 289 G N -0.160 108.629 108.800 -0.018 0.000 2.956 289 G HA2 0.490 4.450 3.960 0.000 0.000 0.207 289 G HA3 0.490 4.450 3.960 0.000 0.000 0.207 289 G C 0.812 175.656 174.900 -0.093 0.000 1.162 289 G CA 1.946 47.021 45.100 -0.042 0.000 0.796 289 G HN 1.972 nan 8.290 nan 0.000 0.527 290 S N -1.227 114.391 115.700 -0.137 0.000 2.634 290 S HA 0.557 5.027 4.470 0.000 0.000 0.296 290 S C -1.116 173.328 174.600 -0.260 0.000 1.104 290 S CA -0.920 57.184 58.200 -0.162 0.000 0.920 290 S CB 1.648 64.807 63.200 -0.067 0.000 1.111 290 S HN 0.207 nan 8.310 nan 0.000 0.493 291 H N 1.012 120.058 119.070 -0.039 0.000 2.604 291 H HA 0.455 5.011 4.556 0.000 0.000 0.306 291 H C -0.324 174.975 175.328 -0.050 0.000 1.075 291 H CA -0.409 55.616 56.048 -0.038 0.000 1.357 291 H CB 0.612 30.360 29.762 -0.024 0.000 1.426 291 H HN 0.399 nan 8.280 nan 0.000 0.470 292 L N 3.146 124.383 121.223 0.024 0.000 2.395 292 L HA 0.340 4.680 4.340 0.000 0.000 0.269 292 L C 0.685 177.562 176.870 0.011 0.000 1.133 292 L CA -0.302 54.528 54.840 -0.017 0.000 0.812 292 L CB 0.901 42.924 42.059 -0.059 0.000 1.125 292 L HN 0.523 nan 8.230 nan 0.000 0.452 293 R N 1.628 122.127 120.500 -0.002 0.000 2.346 293 R HA 0.592 4.932 4.340 0.000 0.000 0.311 293 R C -1.509 174.782 176.300 -0.015 0.000 0.983 293 R CA -0.476 55.623 56.100 -0.002 0.000 0.880 293 R CB 1.484 31.783 30.300 -0.002 0.000 1.100 293 R HN 0.412 nan 8.270 nan 0.000 0.453 294 V N 4.012 123.910 119.914 -0.025 0.000 2.447 294 V HA 0.357 4.477 4.120 0.000 0.000 0.292 294 V C -0.873 175.171 176.094 -0.082 0.000 1.021 294 V CA -0.545 61.723 62.300 -0.054 0.000 0.850 294 V CB 1.646 33.431 31.823 -0.064 0.000 1.005 294 V HN 0.929 nan 8.190 nan 0.000 0.426 295 S N 3.655 119.308 115.700 -0.079 0.000 2.677 295 S HA 0.804 5.274 4.470 0.000 0.000 0.304 295 S C -0.702 173.837 174.600 -0.101 0.000 1.108 295 S CA -0.682 57.492 58.200 -0.043 0.000 0.944 295 S CB 1.698 64.921 63.200 0.038 0.000 1.127 295 S HN 0.320 nan 8.310 nan 0.000 0.511 296 F N 0.683 120.663 119.950 0.051 0.000 2.410 296 F HA 0.356 4.883 4.527 0.000 0.000 0.334 296 F C 0.862 176.648 175.800 -0.023 0.000 1.134 296 F CA -0.450 57.584 58.000 0.056 0.000 1.227 296 F CB 0.348 39.461 39.000 0.188 0.000 1.194 296 F HN 0.447 nan 8.300 nan 0.000 0.571 297 C N 1.434 120.788 119.300 0.090 0.000 2.335 297 C HA 0.740 5.200 4.460 0.000 0.000 0.363 297 C C 0.457 175.311 174.990 -0.227 0.000 1.198 297 C CA -1.036 57.934 59.018 -0.080 0.000 2.279 297 C CB 0.867 28.538 27.740 -0.115 0.000 2.334 297 C HN 0.904 nan 8.230 nan 0.000 0.559 298 A N 3.566 126.209 122.820 -0.295 0.000 2.477 298 A HA 0.459 4.779 4.320 0.000 0.000 0.246 298 A C -1.964 175.372 177.584 -0.414 0.000 1.078 298 A CA -0.493 51.250 52.037 -0.489 0.000 0.770 298 A CB -0.478 18.330 19.000 -0.320 0.000 1.011 298 A HN 0.744 nan 8.150 nan 0.000 0.494 299 P HA 0.381 nan 4.420 nan 0.000 0.270 299 P C 0.861 178.145 177.300 -0.027 0.000 1.223 299 P CA 1.147 64.165 63.100 -0.135 0.000 0.785 299 P CB 1.116 32.809 31.700 -0.013 0.000 0.923 300 G N 1.398 110.208 108.800 0.017 0.000 1.829 300 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 300 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 300 G C -2.462 172.454 174.900 0.027 0.000 1.627 300 G CA -0.442 44.701 45.100 0.072 0.000 1.390 300 G HN 0.517 nan 8.290 nan 0.000 0.458 301 P HA 0.379 nan 4.420 nan 0.000 0.267 301 P C -2.370 174.885 177.300 -0.075 0.000 1.195 301 P CA -0.138 62.943 63.100 -0.031 0.000 0.773 301 P CB 0.409 32.062 31.700 -0.078 0.000 0.837 302 P HA 0.180 nan 4.420 nan 0.000 0.286 302 P C 1.095 178.209 177.300 -0.309 0.000 1.292 302 P CA -0.434 62.578 63.100 -0.146 0.000 0.842 302 P CB 0.731 32.375 31.700 -0.094 0.000 1.207 303 G N 0.448 108.920 108.800 -0.547 0.000 2.624 303 G HA2 -0.344 3.616 3.960 0.000 0.000 0.221 303 G HA3 -0.344 3.616 3.960 0.000 0.000 0.221 303 G C 1.684 175.900 174.900 -1.141 0.000 1.169 303 G CA 1.189 45.558 45.100 -1.219 0.000 0.771 303 G HN 0.398 nan 8.290 nan 0.000 0.598 304 R N 0.671 120.696 120.500 -0.790 0.000 2.115 304 R HA -0.143 4.197 4.340 0.000 0.000 0.239 304 R C 3.230 179.450 176.300 -0.133 0.000 1.133 304 R CA 2.327 58.297 56.100 -0.218 0.000 0.935 304 R CB -0.443 29.835 30.300 -0.035 0.000 0.853 304 R HN 0.501 nan 8.270 nan 0.000 0.433 305 S N -0.069 115.553 115.700 -0.129 0.000 2.345 305 S HA -0.208 4.262 4.470 0.000 0.000 0.220 305 S C 1.880 176.439 174.600 -0.068 0.000 1.031 305 S CA 1.383 59.547 58.200 -0.060 0.000 0.996 305 S CB -0.487 62.694 63.200 -0.031 0.000 0.882 305 S HN 0.175 nan 8.310 nan 0.000 0.445 306 M N 1.973 121.492 119.600 -0.134 0.000 2.089 306 M HA -0.050 4.430 4.480 0.000 0.000 0.257 306 M C 1.994 178.237 176.300 -0.095 0.000 1.071 306 M CA 1.400 56.608 55.300 -0.152 0.000 1.096 306 M CB -0.967 31.512 32.600 -0.201 0.000 1.330 306 M HN 0.353 nan 8.290 nan 0.000 0.403 307 L N -0.914 120.266 121.223 -0.071 0.000 1.990 307 L HA -0.276 4.064 4.340 0.000 0.000 0.213 307 L C 2.292 179.200 176.870 0.064 0.000 1.072 307 L CA 1.828 56.693 54.840 0.042 0.000 0.755 307 L CB -0.747 41.350 42.059 0.065 0.000 0.889 307 L HN 0.458 nan 8.230 nan 0.000 0.432 308 A N -0.497 122.343 122.820 0.034 0.000 1.845 308 A HA -0.205 4.115 4.320 0.000 0.000 0.215 308 A C 2.464 180.088 177.584 0.067 0.000 1.195 308 A CA 1.849 53.917 52.037 0.051 0.000 0.616 308 A CB -1.018 18.007 19.000 0.042 0.000 0.832 308 A HN 0.544 nan 8.150 nan 0.000 0.443 309 A N -0.096 122.756 122.820 0.054 0.000 1.881 309 A HA -0.238 4.082 4.320 0.000 0.000 0.219 309 A C 2.220 179.840 177.584 0.061 0.000 1.215 309 A CA 2.023 54.113 52.037 0.088 0.000 0.648 309 A CB -0.952 18.102 19.000 0.090 0.000 0.832 309 A HN 0.523 nan 8.150 nan 0.000 0.455 310 L N -1.257 119.932 121.223 -0.057 0.000 2.046 310 L HA -0.178 4.162 4.340 0.000 0.000 0.208 310 L C 2.564 179.515 176.870 0.135 0.000 1.077 310 L CA 1.328 56.113 54.840 -0.091 0.000 0.747 310 L CB -0.552 41.403 42.059 -0.173 0.000 0.896 310 L HN 0.377 nan 8.230 nan 0.000 0.432 311 I N 0.144 120.858 120.570 0.240 0.000 2.127 311 I HA -0.339 3.831 4.170 0.000 0.000 0.241 311 I C 2.767 178.968 176.117 0.140 0.000 1.075 311 I CA 1.598 63.032 61.300 0.223 0.000 1.334 311 I CB -0.385 37.691 38.000 0.126 0.000 1.040 311 I HN 0.205 nan 8.210 nan 0.000 0.405 312 A N 0.179 123.066 122.820 0.112 0.000 1.933 312 A HA -0.132 4.188 4.320 0.000 0.000 0.218 312 A C 2.469 180.114 177.584 0.101 0.000 1.175 312 A CA 1.768 53.862 52.037 0.095 0.000 0.628 312 A CB -0.933 18.122 19.000 0.091 0.000 0.814 312 A HN 0.443 nan 8.150 nan 0.000 0.444 313 A N -0.385 122.512 122.820 0.128 0.000 1.835 313 A HA -0.244 4.076 4.320 0.000 0.000 0.215 313 A C 2.236 179.876 177.584 0.094 0.000 1.199 313 A CA 1.837 53.958 52.037 0.141 0.000 0.615 313 A CB -0.794 18.356 19.000 0.251 0.000 0.838 313 A HN 0.644 nan 8.150 nan 0.000 0.444 314 Q N -0.240 119.609 119.800 0.080 0.000 2.297 314 Q HA -0.118 4.222 4.340 0.000 0.000 0.208 314 Q C 1.974 178.016 176.000 0.070 0.000 0.981 314 Q CA 1.476 57.315 55.803 0.060 0.000 0.876 314 Q CB -0.353 28.418 28.738 0.055 0.000 0.921 314 Q HN 0.575 nan 8.270 nan 0.000 0.446 315 A N 1.259 124.127 122.820 0.079 0.000 1.845 315 A HA -0.177 4.143 4.320 0.000 0.000 0.215 315 A C 2.144 179.758 177.584 0.050 0.000 1.195 315 A CA 2.042 54.119 52.037 0.067 0.000 0.616 315 A CB -1.520 17.520 19.000 0.067 0.000 0.832 315 A HN 0.658 nan 8.150 nan 0.000 0.443 316 T N -0.579 114.004 114.554 0.048 0.000 3.736 316 T HA 0.353 4.703 4.350 0.000 0.000 0.263 316 T C 0.707 175.424 174.700 0.029 0.000 1.195 316 T CA 0.444 62.565 62.100 0.036 0.000 0.986 316 T CB -1.575 67.314 68.868 0.035 0.000 0.990 316 T HN 0.796 nan 8.240 nan 0.000 0.582 317 A N 0.000 122.839 122.820 0.032 0.000 2.254 317 A HA 0.000 4.320 4.320 0.000 0.000 0.244 317 A CA 0.000 52.053 52.037 0.027 0.000 0.836 317 A CB 0.000 19.018 19.000 0.031 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486