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 1ptw_1_B DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQ 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.703 174.700 0.005 0.000 1.109 86 T CA 0.000 62.103 62.100 0.005 0.000 1.349 86 T CB 0.000 68.870 68.868 0.004 0.000 0.612 87 E N 1.819 122.021 120.200 0.003 0.000 2.057 87 E HA 0.124 4.515 4.350 0.068 0.000 0.190 87 E C 2.002 178.604 176.600 0.004 0.000 0.969 87 E CA 0.349 56.750 56.400 0.003 0.000 0.812 87 E CB -0.276 29.424 29.700 0.001 0.000 0.777 87 E HN 0.499 nan 8.360 nan 0.000 0.455 88 Q N 0.232 120.034 119.800 0.003 0.000 2.392 88 Q HA 0.037 4.418 4.340 0.068 0.000 0.203 88 Q C 1.749 177.753 176.000 0.007 0.000 0.917 88 Q CA 0.415 56.221 55.803 0.005 0.000 0.939 88 Q CB 0.435 29.175 28.738 0.002 0.000 1.063 88 Q HN 0.394 nan 8.270 nan 0.000 0.516 89 E N 1.347 121.551 120.200 0.007 0.000 2.046 89 E HA -0.190 4.202 4.350 0.068 0.000 0.190 89 E C 1.063 177.670 176.600 0.012 0.000 0.982 89 E CA 1.090 57.495 56.400 0.009 0.000 0.800 89 E CB 0.260 29.965 29.700 0.008 0.000 0.756 89 E HN 0.247 nan 8.360 nan 0.000 0.449 90 D N 0.248 120.655 120.400 0.011 0.000 2.149 90 D HA -0.147 4.534 4.640 0.068 0.000 0.198 90 D C 2.069 178.377 176.300 0.014 0.000 0.990 90 D CA 1.146 55.153 54.000 0.012 0.000 0.839 90 D CB 0.002 40.808 40.800 0.010 0.000 0.948 90 D HN 0.148 nan 8.370 nan 0.000 0.460 91 V N 1.377 121.299 119.914 0.013 0.000 2.515 91 V HA -0.173 3.988 4.120 0.068 0.000 0.250 91 V C 2.497 178.604 176.094 0.020 0.000 1.058 91 V CA 0.890 63.200 62.300 0.017 0.000 1.064 91 V CB -0.353 31.479 31.823 0.015 0.000 0.675 91 V HN 0.171 nan 8.190 nan 0.000 0.461 92 L N -0.096 121.137 121.223 0.017 0.000 2.131 92 L HA 0.001 4.382 4.340 0.068 0.000 0.206 92 L C 2.549 179.428 176.870 0.015 0.000 1.087 92 L CA 1.370 56.220 54.840 0.017 0.000 0.767 92 L CB -0.421 41.646 42.059 0.014 0.000 0.917 92 L HN 0.297 nan 8.230 nan 0.000 0.441 93 A N 0.413 123.242 122.820 0.015 0.000 1.858 93 A HA -0.260 4.101 4.320 0.068 0.000 0.216 93 A C 2.225 179.815 177.584 0.011 0.000 1.190 93 A CA 2.038 54.084 52.037 0.015 0.000 0.617 93 A CB -0.480 18.530 19.000 0.016 0.000 0.827 93 A HN 0.419 nan 8.150 nan 0.000 0.443 94 K N -0.411 119.996 120.400 0.013 0.000 2.044 94 K HA -0.178 4.183 4.320 0.068 0.000 0.210 94 K C 1.947 178.551 176.600 0.007 0.000 1.049 94 K CA 1.524 57.818 56.287 0.012 0.000 0.927 94 K CB -0.196 32.315 32.500 0.018 0.000 0.713 94 K HN 0.393 nan 8.250 nan 0.000 0.443 95 E N 0.845 121.053 120.200 0.013 0.000 2.160 95 E HA -0.159 4.232 4.350 0.068 0.000 0.195 95 E C 1.930 178.512 176.600 -0.029 0.000 0.991 95 E CA 0.976 57.379 56.400 0.005 0.000 0.810 95 E CB -0.081 29.639 29.700 0.034 0.000 0.742 95 E HN 0.365 nan 8.360 nan 0.000 0.466 96 L N 0.621 121.834 121.223 -0.016 0.000 2.478 96 L HA -0.061 4.321 4.340 0.068 0.000 0.223 96 L C 1.965 178.822 176.870 -0.022 0.000 1.140 96 L CA 0.401 55.226 54.840 -0.024 0.000 0.842 96 L CB -0.209 41.842 42.059 -0.012 0.000 0.953 96 L HN 0.044 nan 8.230 nan 0.000 0.452 97 E N 0.178 120.368 120.200 -0.016 0.000 2.331 97 E HA -0.194 4.197 4.350 0.068 0.000 0.199 97 E C 0.505 177.097 176.600 -0.013 0.000 1.008 97 E CA 0.743 57.138 56.400 -0.008 0.000 0.843 97 E CB 0.019 29.716 29.700 -0.004 0.000 0.761 97 E HN 0.506 nan 8.360 nan 0.000 0.507 98 D N 0.156 120.532 120.400 -0.039 0.000 2.358 98 D HA 0.017 4.698 4.640 0.068 0.000 0.224 98 D C 1.529 177.813 176.300 -0.027 0.000 1.123 98 D CA 0.034 54.005 54.000 -0.049 0.000 0.833 98 D CB 0.661 41.383 40.800 -0.129 0.000 0.946 98 D HN -0.016 nan 8.370 nan 0.000 0.505 99 V N 1.361 121.269 119.914 -0.010 0.000 2.282 99 V HA -0.240 3.921 4.120 0.068 0.000 0.249 99 V C 1.850 178.007 176.094 0.104 0.000 1.057 99 V CA 1.447 63.750 62.300 0.005 0.000 1.032 99 V CB -0.249 31.557 31.823 -0.027 0.000 0.645 99 V HN 0.319 nan 8.190 nan 0.000 0.447 100 N N 0.086 118.871 118.700 0.141 0.000 2.370 100 N HA 0.042 4.823 4.740 0.068 0.000 0.198 100 N C 0.197 175.795 175.510 0.145 0.000 1.156 100 N CA 0.228 53.396 53.050 0.198 0.000 0.839 100 N CB 0.151 38.732 38.487 0.157 0.000 0.989 100 N HN 0.555 nan 8.380 nan 0.000 0.468 101 K N 0.115 120.581 120.400 0.110 0.000 2.182 101 K HA 0.133 4.494 4.320 0.068 0.000 0.262 101 K C -0.444 176.245 176.600 0.150 0.000 0.957 101 K CA -0.661 55.694 56.287 0.113 0.000 0.842 101 K CB 1.792 34.319 32.500 0.044 0.000 1.099 101 K HN 0.085 nan 8.250 nan 0.000 0.438 102 W N 3.286 124.588 121.300 0.004 0.000 2.497 102 W HA 0.212 4.914 4.660 0.069 0.000 0.354 102 W C -0.156 176.354 176.519 -0.014 0.000 1.111 102 W CA 0.265 57.609 57.345 -0.000 0.000 1.510 102 W CB 0.108 29.570 29.460 0.004 0.000 1.466 102 W HN 0.960 nan 8.180 nan 0.000 0.409 103 G N 4.665 113.357 108.800 -0.181 0.000 3.268 103 G HA2 -0.167 3.834 3.960 0.068 0.000 0.220 103 G HA3 -0.167 3.834 3.960 0.068 0.000 0.220 103 G C -0.637 174.196 174.900 -0.113 0.000 0.942 103 G CA -0.724 44.303 45.100 -0.120 0.000 0.918 103 G HN 0.400 nan 8.290 nan 0.000 0.658 104 L N 1.951 123.072 121.223 -0.170 0.000 2.605 104 L HA 0.178 4.560 4.340 0.068 0.000 0.296 104 L C 1.003 177.817 176.870 -0.094 0.000 1.255 104 L CA 0.692 55.419 54.840 -0.189 0.000 0.879 104 L CB -0.197 41.769 42.059 -0.155 0.000 1.124 104 L HN 0.388 nan 8.230 nan 0.000 0.507 105 H N 4.220 123.251 119.070 -0.064 0.000 3.332 105 H HA 0.029 4.625 4.556 0.068 0.000 0.235 105 H C 1.495 176.769 175.328 -0.090 0.000 1.633 105 H CA -0.001 56.017 56.048 -0.050 0.000 1.288 105 H CB 0.161 29.914 29.762 -0.016 0.000 1.547 105 H HN 0.650 nan 8.280 nan 0.000 0.622 106 V N 0.509 120.366 119.914 -0.094 0.000 2.428 106 V HA -0.366 3.795 4.120 0.068 0.000 0.255 106 V C 1.528 177.489 176.094 -0.221 0.000 1.080 106 V CA 1.880 64.053 62.300 -0.211 0.000 1.083 106 V CB -0.538 31.088 31.823 -0.329 0.000 0.665 106 V HN 0.494 nan 8.190 nan 0.000 0.461 107 F N 0.523 120.432 119.950 -0.068 0.000 2.186 107 F HA -0.014 4.553 4.527 0.066 0.000 0.299 107 F C 2.546 178.302 175.800 -0.073 0.000 1.090 107 F CA 1.794 59.723 58.000 -0.118 0.000 1.307 107 F CB -0.712 38.166 39.000 -0.202 0.000 1.019 107 F HN 0.105 nan 8.300 nan 0.000 0.489 108 R N 0.326 120.902 120.500 0.128 0.000 2.081 108 R HA -0.131 4.250 4.340 0.068 0.000 0.235 108 R C 2.180 178.508 176.300 0.046 0.000 1.131 108 R CA 1.645 57.787 56.100 0.070 0.000 0.960 108 R CB -0.706 29.639 30.300 0.075 0.000 0.856 108 R HN 0.283 nan 8.270 nan 0.000 0.436 109 I N 0.713 121.303 120.570 0.032 0.000 2.530 109 I HA -0.245 3.966 4.170 0.068 0.000 0.257 109 I C 2.456 178.574 176.117 0.002 0.000 1.179 109 I CA 0.953 62.257 61.300 0.006 0.000 1.440 109 I CB -0.374 37.614 38.000 -0.019 0.000 1.087 109 I HN 0.219 nan 8.210 nan 0.000 0.440 110 A N 0.941 123.770 122.820 0.015 0.000 1.897 110 A HA -0.150 4.211 4.320 0.068 0.000 0.215 110 A C 2.190 179.786 177.584 0.019 0.000 1.181 110 A CA 1.244 53.293 52.037 0.020 0.000 0.620 110 A CB -0.320 18.718 19.000 0.064 0.000 0.821 110 A HN 0.453 nan 8.150 nan 0.000 0.443 111 E N 0.320 120.534 120.200 0.023 0.000 2.008 111 E HA -0.066 4.325 4.350 0.068 0.000 0.191 111 E C 1.897 178.500 176.600 0.005 0.000 0.986 111 E CA 1.040 57.446 56.400 0.010 0.000 0.807 111 E CB -0.475 29.228 29.700 0.005 0.000 0.766 111 E HN 0.505 nan 8.360 nan 0.000 0.450 112 L N 1.211 122.439 121.223 0.008 0.000 2.137 112 L HA -0.206 4.175 4.340 0.068 0.000 0.213 112 L C 2.590 179.462 176.870 0.003 0.000 1.085 112 L CA 1.058 55.902 54.840 0.006 0.000 0.760 112 L CB -0.425 41.640 42.059 0.011 0.000 0.893 112 L HN 0.139 nan 8.230 nan 0.000 0.434 113 S N -0.559 115.142 115.700 0.001 0.000 2.558 113 S HA 0.134 4.645 4.470 0.068 0.000 0.217 113 S C 1.237 175.833 174.600 -0.007 0.000 0.975 113 S CA 0.545 58.742 58.200 -0.004 0.000 0.912 113 S CB -0.126 63.070 63.200 -0.008 0.000 0.776 113 S HN 0.642 nan 8.310 nan 0.000 0.526 114 G N 1.991 110.789 108.800 -0.004 0.000 2.303 114 G HA2 -0.291 3.710 3.960 0.068 0.000 0.260 114 G HA3 -0.291 3.710 3.960 0.068 0.000 0.260 114 G C 0.169 175.066 174.900 -0.004 0.000 1.106 114 G CA 0.345 45.442 45.100 -0.005 0.000 0.900 114 G HN 0.935 nan 8.290 nan 0.000 0.495 115 N N -1.222 117.477 118.700 -0.001 0.000 2.740 115 N HA -0.206 4.575 4.740 0.068 0.000 0.248 115 N C 0.863 176.367 175.510 -0.010 0.000 1.062 115 N CA 1.647 54.697 53.050 0.001 0.000 0.704 115 N CB -0.334 38.157 38.487 0.007 0.000 0.968 115 N HN 0.686 nan 8.380 nan 0.000 0.547 116 R N -0.507 119.982 120.500 -0.019 0.000 2.698 116 R HA 0.226 4.607 4.340 0.068 0.000 0.422 116 R C -1.761 174.513 176.300 -0.042 0.000 1.073 116 R CA -0.677 55.404 56.100 -0.032 0.000 1.054 116 R CB 0.612 30.896 30.300 -0.028 0.000 1.373 116 R HN 0.368 nan 8.270 nan 0.000 0.593 117 P HA -0.190 nan 4.420 nan 0.000 0.216 117 P C 1.372 178.623 177.300 -0.081 0.000 1.150 117 P CA 0.834 63.897 63.100 -0.062 0.000 0.843 117 P CB 0.398 32.055 31.700 -0.072 0.000 0.787 118 L N -0.069 121.089 121.223 -0.108 0.000 2.072 118 L HA -0.035 4.346 4.340 0.068 0.000 0.205 118 L C 2.323 179.149 176.870 -0.074 0.000 1.079 118 L CA 2.203 56.968 54.840 -0.124 0.000 0.752 118 L CB -1.689 40.250 42.059 -0.201 0.000 0.906 118 L HN -0.104 nan 8.230 nan 0.000 0.436 119 T N -0.593 113.924 114.554 -0.063 0.000 2.777 119 T HA -0.141 4.250 4.350 0.068 0.000 0.266 119 T C 1.910 176.608 174.700 -0.003 0.000 1.040 119 T CA 1.873 63.948 62.100 -0.042 0.000 1.141 119 T CB -0.434 68.404 68.868 -0.050 0.000 0.868 119 T HN 0.393 nan 8.240 nan 0.000 0.444 120 V N 0.385 120.299 119.914 0.000 0.000 2.283 120 V HA -0.007 4.154 4.120 0.068 0.000 0.243 120 V C 2.303 178.424 176.094 0.044 0.000 1.039 120 V CA 1.190 63.515 62.300 0.041 0.000 1.016 120 V CB -1.142 30.692 31.823 0.019 0.000 0.650 120 V HN 0.433 nan 8.190 nan 0.000 0.449 121 I N -0.349 120.218 120.570 -0.004 0.000 2.315 121 I HA -0.221 3.990 4.170 0.068 0.000 0.251 121 I C 2.847 178.968 176.117 0.007 0.000 1.125 121 I CA 1.859 63.143 61.300 -0.026 0.000 1.392 121 I CB -0.369 37.596 38.000 -0.059 0.000 1.065 121 I HN 0.300 nan 8.210 nan 0.000 0.424 122 M N -0.471 119.152 119.600 0.039 0.000 2.156 122 M HA -0.183 4.338 4.480 0.068 0.000 0.264 122 M C 2.424 178.804 176.300 0.134 0.000 1.067 122 M CA 1.741 57.099 55.300 0.098 0.000 1.131 122 M CB -1.351 31.244 32.600 -0.009 0.000 1.368 122 M HN 0.277 nan 8.290 nan 0.000 0.416 123 H N 0.442 119.508 119.070 -0.008 0.000 2.389 123 H HA -0.060 4.536 4.556 0.068 0.000 0.299 123 H C 1.643 177.019 175.328 0.080 0.000 1.081 123 H CA 2.361 58.416 56.048 0.012 0.000 1.345 123 H CB -0.021 29.733 29.762 -0.013 0.000 1.393 123 H HN 0.247 nan 8.280 nan 0.000 0.520 124 T N 0.822 115.336 114.554 -0.068 0.000 2.639 124 T HA -0.084 4.307 4.350 0.068 0.000 0.261 124 T C 2.287 176.937 174.700 -0.083 0.000 1.053 124 T CA 1.541 63.564 62.100 -0.128 0.000 1.158 124 T CB -0.395 68.433 68.868 -0.066 0.000 0.863 124 T HN 0.270 nan 8.240 nan 0.000 0.413 125 I N 0.267 120.794 120.570 -0.072 0.000 2.236 125 I HA -0.224 3.987 4.170 0.068 0.000 0.249 125 I C 2.160 178.291 176.117 0.023 0.000 1.102 125 I CA 1.560 62.774 61.300 -0.144 0.000 1.365 125 I CB -0.441 37.419 38.000 -0.234 0.000 1.051 125 I HN 0.124 nan 8.210 nan 0.000 0.420 126 F N 0.883 120.802 119.950 -0.053 0.000 2.146 126 F HA -0.195 4.374 4.527 0.069 0.000 0.298 126 F C 2.742 178.535 175.800 -0.010 0.000 1.096 126 F CA 1.424 59.432 58.000 0.014 0.000 1.275 126 F CB -0.582 38.447 39.000 0.049 0.000 1.008 126 F HN 0.072 nan 8.300 nan 0.000 0.480 127 Q N -0.246 119.595 119.800 0.067 0.000 2.079 127 Q HA -0.243 4.138 4.340 0.068 0.000 0.200 127 Q C 2.199 178.200 176.000 0.003 0.000 0.974 127 Q CA 1.672 57.472 55.803 -0.006 0.000 0.840 127 Q CB -0.376 28.285 28.738 -0.129 0.000 0.898 127 Q HN 0.529 nan 8.270 nan 0.000 0.430 128 E N 1.294 121.492 120.200 -0.003 0.000 2.033 128 E HA -0.211 4.180 4.350 0.068 0.000 0.199 128 E C 1.515 178.135 176.600 0.034 0.000 1.011 128 E CA 1.136 57.548 56.400 0.020 0.000 0.815 128 E CB 0.046 29.770 29.700 0.041 0.000 0.755 128 E HN 0.171 nan 8.360 nan 0.000 0.451 129 R N 0.546 121.068 120.500 0.036 0.000 2.343 129 R HA -0.051 4.330 4.340 0.068 0.000 0.202 129 R C 0.049 176.351 176.300 0.003 0.000 1.023 129 R CA 0.680 56.794 56.100 0.022 0.000 1.084 129 R CB -0.312 29.993 30.300 0.007 0.000 0.956 129 R HN 0.308 nan 8.270 nan 0.000 0.478 130 D N 0.058 120.466 120.400 0.013 0.000 2.701 130 D HA -0.193 4.488 4.640 0.068 0.000 0.235 130 D C 0.372 176.687 176.300 0.025 0.000 1.155 130 D CA 0.433 54.444 54.000 0.017 0.000 0.649 130 D CB -0.800 39.998 40.800 -0.003 0.000 1.050 130 D HN 0.306 nan 8.370 nan 0.000 0.425 131 L N -0.774 120.482 121.223 0.055 0.000 2.291 131 L HA -0.078 4.303 4.340 0.068 0.000 0.214 131 L C 2.168 179.198 176.870 0.266 0.000 1.120 131 L CA 0.281 55.205 54.840 0.140 0.000 0.799 131 L CB -0.230 41.812 42.059 -0.029 0.000 0.925 131 L HN 0.235 nan 8.230 nan 0.000 0.446 132 L N -0.213 121.150 121.223 0.232 0.000 2.056 132 L HA -0.163 4.218 4.340 0.068 0.000 0.207 132 L C 2.447 179.404 176.870 0.144 0.000 1.078 132 L CA 1.749 56.724 54.840 0.225 0.000 0.749 132 L CB -0.568 41.602 42.059 0.185 0.000 0.901 132 L HN 0.098 nan 8.230 nan 0.000 0.433 133 K N -1.358 119.091 120.400 0.081 0.000 2.167 133 K HA -0.011 4.350 4.320 0.068 0.000 0.203 133 K C 2.030 178.613 176.600 -0.029 0.000 1.052 133 K CA 1.238 57.543 56.287 0.030 0.000 0.956 133 K CB -0.229 32.278 32.500 0.012 0.000 0.735 133 K HN 0.232 nan 8.250 nan 0.000 0.451 134 T N 0.712 115.214 114.554 -0.088 0.000 2.708 134 T HA -0.097 4.294 4.350 0.068 0.000 0.266 134 T C 1.003 175.413 174.700 -0.482 0.000 1.037 134 T CA 1.331 63.236 62.100 -0.325 0.000 1.146 134 T CB -0.115 68.471 68.868 -0.470 0.000 0.865 134 T HN 0.096 nan 8.240 nan 0.000 0.435 135 F N 0.565 120.548 119.950 0.056 0.000 2.661 135 F HA 0.379 4.949 4.527 0.071 0.000 0.306 135 F C 0.359 176.201 175.800 0.070 0.000 1.094 135 F CA -0.572 57.467 58.000 0.065 0.000 1.254 135 F CB 0.231 39.287 39.000 0.093 0.000 1.040 135 F HN -0.225 nan 8.300 nan 0.000 0.562 136 K N 1.258 121.757 120.400 0.166 0.000 3.619 136 K HA -0.186 4.175 4.320 0.068 0.000 0.275 136 K C -0.545 176.145 176.600 0.150 0.000 0.993 136 K CA 0.488 56.851 56.287 0.126 0.000 0.787 136 K CB -2.132 30.425 32.500 0.094 0.000 1.431 136 K HN 0.402 nan 8.250 nan 0.000 0.451 137 I N 3.144 123.820 120.570 0.177 0.000 2.291 137 I HA 0.098 4.309 4.170 0.068 0.000 0.292 137 I C -1.399 174.782 176.117 0.107 0.000 1.064 137 I CA -2.035 59.358 61.300 0.154 0.000 1.269 137 I CB 0.825 38.956 38.000 0.218 0.000 1.418 137 I HN -0.027 nan 8.210 nan 0.000 0.485 138 P HA -0.064 nan 4.420 nan 0.000 0.261 138 P C 1.250 178.580 177.300 0.051 0.000 1.203 138 P CA 0.026 63.159 63.100 0.054 0.000 0.767 138 P CB 0.882 32.603 31.700 0.035 0.000 0.785 139 V N 1.502 121.454 119.914 0.063 0.000 2.428 139 V HA -0.346 3.815 4.120 0.068 0.000 0.255 139 V C 1.363 177.470 176.094 0.021 0.000 1.080 139 V CA 2.332 64.671 62.300 0.066 0.000 1.083 139 V CB -1.565 30.302 31.823 0.074 0.000 0.665 139 V HN 0.261 nan 8.190 nan 0.000 0.461 140 D N 0.814 121.222 120.400 0.013 0.000 2.096 140 D HA -0.100 4.581 4.640 0.068 0.000 0.200 140 D C 2.363 178.660 176.300 -0.005 0.000 0.980 140 D CA 2.382 56.381 54.000 -0.003 0.000 0.860 140 D CB -0.897 39.905 40.800 0.003 0.000 1.005 140 D HN 0.491 nan 8.370 nan 0.000 0.449 141 T N 1.054 115.608 114.554 -0.000 0.000 2.567 141 T HA -0.283 4.108 4.350 0.068 0.000 0.261 141 T C 1.852 176.547 174.700 -0.008 0.000 1.123 141 T CA 1.602 63.699 62.100 -0.005 0.000 1.166 141 T CB -0.740 68.116 68.868 -0.020 0.000 0.860 141 T HN 0.053 nan 8.240 nan 0.000 0.436 142 L N 0.872 122.079 121.223 -0.027 0.000 2.010 142 L HA -0.147 4.234 4.340 0.068 0.000 0.219 142 L C 2.297 179.146 176.870 -0.036 0.000 1.077 142 L CA 1.772 56.575 54.840 -0.062 0.000 0.773 142 L CB -0.766 41.257 42.059 -0.061 0.000 0.892 142 L HN 0.380 nan 8.230 nan 0.000 0.436 143 I N -1.375 119.171 120.570 -0.040 0.000 2.226 143 I HA -0.289 3.922 4.170 0.068 0.000 0.245 143 I C 2.191 178.287 176.117 -0.035 0.000 1.100 143 I CA 1.651 62.914 61.300 -0.061 0.000 1.374 143 I CB -0.649 37.288 38.000 -0.105 0.000 1.057 143 I HN 0.313 nan 8.210 nan 0.000 0.413 144 T N -0.204 114.342 114.554 -0.014 0.000 2.833 144 T HA -0.234 4.157 4.350 0.068 0.000 0.269 144 T C 1.703 176.404 174.700 0.001 0.000 1.054 144 T CA 1.393 63.488 62.100 -0.009 0.000 1.135 144 T CB -0.335 68.534 68.868 0.001 0.000 0.869 144 T HN 0.400 nan 8.240 nan 0.000 0.466 145 Y N 1.561 121.810 120.300 -0.085 0.000 2.206 145 Y HA 0.083 4.676 4.550 0.071 0.000 0.292 145 Y C 1.935 177.790 175.900 -0.075 0.000 1.123 145 Y CA 0.890 58.938 58.100 -0.086 0.000 1.142 145 Y CB -0.418 37.976 38.460 -0.110 0.000 1.006 145 Y HN 0.076 nan 8.280 nan 0.000 0.518 146 L N -0.247 120.984 121.223 0.014 0.000 2.079 146 L HA -0.290 4.091 4.340 0.068 0.000 0.210 146 L C 2.400 179.189 176.870 -0.135 0.000 1.081 146 L CA 1.732 56.535 54.840 -0.063 0.000 0.752 146 L CB -0.551 41.488 42.059 -0.033 0.000 0.896 146 L HN 0.369 nan 8.230 nan 0.000 0.433 147 M N -1.379 118.155 119.600 -0.110 0.000 2.236 147 M HA -0.101 4.420 4.480 0.068 0.000 0.266 147 M C 2.241 178.484 176.300 -0.095 0.000 1.070 147 M CA 1.463 56.714 55.300 -0.082 0.000 1.137 147 M CB -0.479 32.089 32.600 -0.054 0.000 1.378 147 M HN 0.181 nan 8.290 nan 0.000 0.426 148 T N 1.394 115.841 114.554 -0.178 0.000 2.737 148 T HA -0.107 4.284 4.350 0.068 0.000 0.265 148 T C 1.738 176.264 174.700 -0.290 0.000 1.038 148 T CA 1.062 63.033 62.100 -0.216 0.000 1.144 148 T CB -0.294 68.394 68.868 -0.299 0.000 0.866 148 T HN 0.210 nan 8.240 nan 0.000 0.434 149 L N 1.487 122.438 121.223 -0.454 0.000 2.017 149 L HA -0.030 4.351 4.340 0.068 0.000 0.208 149 L C 2.458 179.353 176.870 0.042 0.000 1.073 149 L CA 1.982 56.621 54.840 -0.336 0.000 0.745 149 L CB -0.721 41.034 42.059 -0.507 0.000 0.894 149 L HN 0.276 nan 8.230 nan 0.000 0.432 150 E N -0.797 119.406 120.200 0.005 0.000 2.058 150 E HA -0.262 4.129 4.350 0.068 0.000 0.194 150 E C 1.706 178.416 176.600 0.184 0.000 0.997 150 E CA 1.585 58.031 56.400 0.075 0.000 0.801 150 E CB -0.095 29.588 29.700 -0.030 0.000 0.746 150 E HN 0.534 nan 8.360 nan 0.000 0.450 151 D N -0.356 120.132 120.400 0.147 0.000 2.218 151 D HA -0.140 4.541 4.640 0.068 0.000 0.204 151 D C 0.930 177.371 176.300 0.234 0.000 0.976 151 D CA 0.960 55.062 54.000 0.171 0.000 0.853 151 D CB -0.246 40.647 40.800 0.154 0.000 0.939 151 D HN 0.333 nan 8.370 nan 0.000 0.481 152 H N -1.387 117.735 119.070 0.087 0.000 2.566 152 H HA 0.138 4.736 4.556 0.069 0.000 0.280 152 H C -0.588 174.780 175.328 0.066 0.000 1.042 152 H CA 0.013 56.100 56.048 0.065 0.000 1.168 152 H CB -0.602 29.145 29.762 -0.025 0.000 1.340 152 H HN 0.100 nan 8.280 nan 0.000 0.597 153 Y N 0.201 120.600 120.300 0.166 0.000 2.352 153 Y HA 0.200 4.810 4.550 0.099 0.000 0.339 153 Y C 0.346 176.384 175.900 0.231 0.000 0.992 153 Y CA -0.928 57.254 58.100 0.136 0.000 1.100 153 Y CB 0.677 39.171 38.460 0.057 0.000 1.192 153 Y HN 0.254 nan 8.280 nan 0.000 0.458 154 H N 2.458 121.614 119.070 0.144 0.000 2.899 154 H HA 0.190 4.746 4.556 -0.001 0.000 0.303 154 H C 0.545 175.942 175.328 0.115 0.000 1.042 154 H CA 0.018 56.127 56.048 0.102 0.000 1.479 154 H CB 1.165 30.979 29.762 0.087 0.000 1.493 154 H HN 0.955 nan 8.280 nan 0.000 0.534 155 A N 3.657 126.593 122.820 0.192 0.000 2.121 155 A HA -0.168 4.193 4.320 0.068 0.000 0.218 155 A C 1.827 179.476 177.584 0.107 0.000 1.154 155 A CA 1.228 53.340 52.037 0.126 0.000 0.679 155 A CB -0.082 18.964 19.000 0.077 0.000 0.795 155 A HN 0.854 nan 8.150 nan 0.000 0.458 156 D N -0.297 120.175 120.400 0.120 0.000 2.289 156 D HA 0.002 4.683 4.640 0.068 0.000 0.207 156 D C 0.449 176.817 176.300 0.113 0.000 0.966 156 D CA 0.297 54.353 54.000 0.095 0.000 0.868 156 D CB -0.566 40.280 40.800 0.076 0.000 0.943 156 D HN 0.170 nan 8.370 nan 0.000 0.514 157 V N 1.645 121.654 119.914 0.159 0.000 2.508 157 V HA 0.257 4.419 4.120 0.068 0.000 0.281 157 V C 1.602 177.769 176.094 0.122 0.000 1.041 157 V CA 0.078 62.468 62.300 0.151 0.000 1.016 157 V CB 1.037 32.968 31.823 0.180 0.000 0.984 157 V HN 0.223 nan 8.190 nan 0.000 0.478 158 A N 4.116 126.997 122.820 0.102 0.000 1.929 158 A HA -0.112 4.249 4.320 0.068 0.000 0.216 158 A C 1.747 179.409 177.584 0.131 0.000 1.176 158 A CA 1.480 53.569 52.037 0.086 0.000 0.628 158 A CB -0.301 18.730 19.000 0.053 0.000 0.816 158 A HN 0.895 nan 8.150 nan 0.000 0.444 159 Y N -0.420 119.857 120.300 -0.039 0.000 2.382 159 Y HA 0.174 4.763 4.550 0.064 0.000 0.263 159 Y C 0.922 176.703 175.900 -0.198 0.000 1.103 159 Y CA 0.750 58.768 58.100 -0.137 0.000 1.223 159 Y CB -0.320 37.865 38.460 -0.459 0.000 1.124 159 Y HN 0.371 nan 8.280 nan 0.000 0.501 160 H N 2.025 121.024 119.070 -0.118 0.000 4.997 160 H HA 0.094 4.695 4.556 0.075 0.000 0.161 160 H C -0.778 174.558 175.328 0.012 0.000 1.063 160 H CA 0.365 56.264 56.048 -0.248 0.000 1.376 160 H CB -1.470 27.950 29.762 -0.571 0.000 1.589 160 H HN 0.362 nan 8.280 nan 0.000 0.922 161 N N -1.028 117.757 118.700 0.142 0.000 3.091 161 N HA 0.054 4.835 4.740 0.068 0.000 0.329 161 N C 1.059 176.578 175.510 0.015 0.000 1.430 161 N CA -0.897 52.315 53.050 0.269 0.000 0.755 161 N CB 0.373 38.963 38.487 0.171 0.000 1.626 161 N HN 0.092 nan 8.380 nan 0.000 0.614 162 N N 0.364 118.966 118.700 -0.163 0.000 2.192 162 N HA -0.200 4.581 4.740 0.068 0.000 0.188 162 N C 1.146 176.497 175.510 -0.266 0.000 1.013 162 N CA 1.567 54.337 53.050 -0.466 0.000 0.863 162 N CB -0.611 37.745 38.487 -0.218 0.000 0.990 162 N HN 0.698 nan 8.380 nan 0.000 0.430 163 I N 0.160 120.691 120.570 -0.066 0.000 2.252 163 I HA -0.214 3.997 4.170 0.068 0.000 0.245 163 I C 2.635 178.790 176.117 0.064 0.000 1.102 163 I CA 1.386 62.698 61.300 0.019 0.000 1.385 163 I CB -0.515 37.574 38.000 0.147 0.000 1.064 163 I HN 0.203 nan 8.210 nan 0.000 0.414 164 H N 1.493 120.518 119.070 -0.076 0.000 2.357 164 H HA -0.083 4.513 4.556 0.066 0.000 0.301 164 H C 2.159 177.325 175.328 -0.270 0.000 1.082 164 H CA 1.749 57.572 56.048 -0.374 0.000 1.342 164 H CB -0.010 29.376 29.762 -0.626 0.000 1.389 164 H HN 0.252 nan 8.280 nan 0.000 0.511 165 A N 0.866 123.484 122.820 -0.337 0.000 1.898 165 A HA -0.016 4.345 4.320 0.068 0.000 0.216 165 A C 2.608 180.009 177.584 -0.305 0.000 1.181 165 A CA 1.628 53.459 52.037 -0.344 0.000 0.620 165 A CB -1.303 17.329 19.000 -0.614 0.000 0.819 165 A HN 0.628 nan 8.150 nan 0.000 0.442 166 A N -0.175 122.476 122.820 -0.282 0.000 1.930 166 A HA -0.160 4.201 4.320 0.068 0.000 0.217 166 A C 1.827 179.287 177.584 -0.205 0.000 1.175 166 A CA 2.092 54.008 52.037 -0.203 0.000 0.627 166 A CB -0.606 18.295 19.000 -0.165 0.000 0.815 166 A HN 0.542 nan 8.150 nan 0.000 0.443 167 D N -0.447 119.805 120.400 -0.247 0.000 2.097 167 D HA -0.117 4.564 4.640 0.068 0.000 0.197 167 D C 1.812 177.906 176.300 -0.343 0.000 0.984 167 D CA 1.619 55.452 54.000 -0.278 0.000 0.826 167 D CB -0.084 40.535 40.800 -0.303 0.000 0.973 167 D HN 0.138 nan 8.370 nan 0.000 0.460 168 V N -0.073 119.580 119.914 -0.434 0.000 2.343 168 V HA -0.192 3.969 4.120 0.068 0.000 0.247 168 V C 2.616 178.564 176.094 -0.243 0.000 1.051 168 V CA 1.222 63.281 62.300 -0.403 0.000 1.036 168 V CB -0.384 31.089 31.823 -0.582 0.000 0.654 168 V HN 0.148 nan 8.190 nan 0.000 0.451 169 V N -0.225 119.579 119.914 -0.184 0.000 2.295 169 V HA -0.282 3.879 4.120 0.068 0.000 0.246 169 V C 2.505 178.584 176.094 -0.025 0.000 1.049 169 V CA 2.232 64.487 62.300 -0.075 0.000 1.024 169 V CB -0.668 31.131 31.823 -0.039 0.000 0.648 169 V HN 0.537 nan 8.190 nan 0.000 0.447 170 Q N -0.235 119.524 119.800 -0.070 0.000 2.172 170 Q HA -0.135 4.246 4.340 0.068 0.000 0.200 170 Q C 2.355 178.355 176.000 0.001 0.000 0.964 170 Q CA 1.746 57.533 55.803 -0.027 0.000 0.855 170 Q CB -0.045 28.637 28.738 -0.094 0.000 0.918 170 Q HN 0.635 nan 8.270 nan 0.000 0.444 171 S N -0.187 115.443 115.700 -0.115 0.000 2.387 171 S HA -0.069 4.442 4.470 0.068 0.000 0.226 171 S C 1.902 176.589 174.600 0.145 0.000 1.026 171 S CA 1.452 59.577 58.200 -0.125 0.000 0.972 171 S CB -0.156 62.845 63.200 -0.332 0.000 0.814 171 S HN 0.457 nan 8.310 nan 0.000 0.477 172 T N 0.614 115.196 114.554 0.048 0.000 2.777 172 T HA -0.128 4.263 4.350 0.068 0.000 0.266 172 T C 1.666 176.427 174.700 0.103 0.000 1.040 172 T CA 1.699 63.825 62.100 0.043 0.000 1.141 172 T CB -0.454 68.397 68.868 -0.029 0.000 0.868 172 T HN 0.553 nan 8.240 nan 0.000 0.444 173 H N 1.281 120.375 119.070 0.039 0.000 2.265 173 H HA -0.089 4.508 4.556 0.068 0.000 0.295 173 H C 2.057 177.445 175.328 0.101 0.000 1.084 173 H CA 1.936 58.016 56.048 0.053 0.000 1.261 173 H CB -0.731 29.053 29.762 0.037 0.000 1.360 173 H HN 0.111 nan 8.280 nan 0.000 0.487 174 V N 0.829 120.816 119.914 0.122 0.000 2.324 174 V HA -0.281 3.880 4.120 0.068 0.000 0.250 174 V C 2.804 178.981 176.094 0.138 0.000 1.060 174 V CA 1.966 64.348 62.300 0.137 0.000 1.042 174 V CB -0.726 31.314 31.823 0.361 0.000 0.650 174 V HN 0.427 nan 8.190 nan 0.000 0.450 175 L N -0.973 120.376 121.223 0.210 0.000 2.131 175 L HA -0.163 4.218 4.340 0.068 0.000 0.210 175 L C 2.369 179.355 176.870 0.194 0.000 1.092 175 L CA 1.353 56.326 54.840 0.222 0.000 0.759 175 L CB -0.446 41.714 42.059 0.167 0.000 0.903 175 L HN 0.326 nan 8.230 nan 0.000 0.435 176 L N -1.121 120.157 121.223 0.091 0.000 2.156 176 L HA -0.110 4.271 4.340 0.068 0.000 0.208 176 L C 2.208 179.110 176.870 0.053 0.000 1.095 176 L CA 0.714 55.610 54.840 0.093 0.000 0.770 176 L CB -0.172 41.900 42.059 0.022 0.000 0.914 176 L HN 0.122 nan 8.230 nan 0.000 0.439 177 S N -1.262 114.414 115.700 -0.040 0.000 2.650 177 S HA -0.040 4.471 4.470 0.068 0.000 0.219 177 S C 0.890 175.496 174.600 0.010 0.000 0.960 177 S CA 0.098 58.270 58.200 -0.046 0.000 0.925 177 S CB -0.354 62.773 63.200 -0.122 0.000 0.775 177 S HN 0.325 nan 8.310 nan 0.000 0.525 178 T N 3.166 117.752 114.554 0.054 0.000 2.853 178 T HA 0.120 4.511 4.350 0.068 0.000 0.298 178 T C -1.680 173.026 174.700 0.010 0.000 0.978 178 T CA -1.665 60.463 62.100 0.047 0.000 1.152 178 T CB 0.704 69.628 68.868 0.094 0.000 0.914 178 T HN 0.009 nan 8.240 nan 0.000 0.539 179 P HA -0.144 nan 4.420 nan 0.000 0.214 179 P C 1.373 178.646 177.300 -0.046 0.000 1.169 179 P CA 1.674 64.759 63.100 -0.025 0.000 0.908 179 P CB -0.070 31.617 31.700 -0.023 0.000 0.791 180 A N -1.465 121.316 122.820 -0.065 0.000 2.139 180 A HA -0.160 4.201 4.320 0.068 0.000 0.221 180 A C 1.951 179.466 177.584 -0.115 0.000 1.159 180 A CA 1.478 53.459 52.037 -0.094 0.000 0.662 180 A CB -1.469 17.456 19.000 -0.125 0.000 0.796 180 A HN 0.204 nan 8.150 nan 0.000 0.463 181 L N -1.201 119.967 121.223 -0.091 0.000 2.808 181 L HA 0.178 4.559 4.340 0.068 0.000 0.246 181 L C 0.508 177.332 176.870 -0.077 0.000 1.153 181 L CA -0.340 54.441 54.840 -0.098 0.000 0.956 181 L CB 0.175 42.225 42.059 -0.014 0.000 1.270 181 L HN 0.341 nan 8.230 nan 0.000 0.528 182 E N 1.143 121.310 120.200 -0.055 0.000 2.608 182 E HA 0.015 4.406 4.350 0.068 0.000 0.259 182 E C 1.110 177.674 176.600 -0.060 0.000 0.951 182 E CA 0.759 57.135 56.400 -0.039 0.000 0.945 182 E CB 0.406 30.085 29.700 -0.034 0.000 0.916 182 E HN 0.314 nan 8.360 nan 0.000 0.477 183 A N 2.617 125.413 122.820 -0.040 0.000 2.832 183 A HA -0.229 4.132 4.320 0.068 0.000 0.280 183 A C 0.893 178.418 177.584 -0.098 0.000 1.464 183 A CA 0.972 52.981 52.037 -0.047 0.000 0.804 183 A CB -2.006 16.968 19.000 -0.043 0.000 1.020 183 A HN 0.405 nan 8.150 nan 0.000 0.563 184 V N -1.903 117.907 119.914 -0.174 0.000 2.436 184 V HA 0.192 4.353 4.120 0.068 0.000 0.240 184 V C 1.181 177.055 176.094 -0.367 0.000 1.040 184 V CA 1.485 63.566 62.300 -0.365 0.000 1.052 184 V CB -0.328 31.093 31.823 -0.671 0.000 0.707 184 V HN 0.522 nan 8.190 nan 0.000 0.469 185 F N 1.374 121.328 119.950 0.005 0.000 2.375 185 F HA 0.470 5.040 4.527 0.071 0.000 0.333 185 F C 1.004 176.817 175.800 0.022 0.000 1.104 185 F CA -0.820 57.190 58.000 0.016 0.000 1.149 185 F CB 0.579 39.592 39.000 0.022 0.000 1.190 185 F HN 0.030 nan 8.300 nan 0.000 0.533 186 T N -2.075 112.621 114.554 0.237 0.000 2.882 186 T HA 0.129 4.521 4.350 0.068 0.000 0.287 186 T C 0.924 175.722 174.700 0.163 0.000 1.014 186 T CA -0.776 61.415 62.100 0.152 0.000 1.049 186 T CB 0.930 69.876 68.868 0.131 0.000 1.001 186 T HN 0.553 nan 8.240 nan 0.000 0.525 187 D N 0.021 120.506 120.400 0.142 0.000 2.203 187 D HA -0.113 4.568 4.640 0.068 0.000 0.199 187 D C 1.704 178.227 176.300 0.370 0.000 0.997 187 D CA 0.927 55.047 54.000 0.199 0.000 0.863 187 D CB -0.010 40.834 40.800 0.074 0.000 0.928 187 D HN 0.451 nan 8.370 nan 0.000 0.458 188 L N 1.162 122.589 121.223 0.339 0.000 2.095 188 L HA -0.071 4.310 4.340 0.068 0.000 0.204 188 L C 1.979 178.868 176.870 0.031 0.000 1.080 188 L CA 1.523 56.475 54.840 0.188 0.000 0.759 188 L CB -0.255 41.892 42.059 0.146 0.000 0.914 188 L HN -0.073 nan 8.230 nan 0.000 0.439 189 E N -0.468 119.780 120.200 0.079 0.000 2.106 189 E HA -0.195 4.196 4.350 0.068 0.000 0.192 189 E C 2.284 178.860 176.600 -0.041 0.000 0.984 189 E CA 1.377 57.791 56.400 0.023 0.000 0.806 189 E CB -0.158 29.601 29.700 0.098 0.000 0.750 189 E HN 0.524 nan 8.360 nan 0.000 0.458 190 I N 0.824 121.407 120.570 0.021 0.000 2.252 190 I HA -0.234 3.977 4.170 0.068 0.000 0.245 190 I C 2.414 178.519 176.117 -0.021 0.000 1.102 190 I CA 0.513 61.812 61.300 -0.001 0.000 1.385 190 I CB -0.087 37.945 38.000 0.053 0.000 1.064 190 I HN 0.143 nan 8.210 nan 0.000 0.414 191 L N 1.142 122.349 121.223 -0.028 0.000 2.046 191 L HA -0.140 4.241 4.340 0.068 0.000 0.208 191 L C 2.550 179.426 176.870 0.009 0.000 1.077 191 L CA 2.051 56.849 54.840 -0.069 0.000 0.747 191 L CB -0.829 41.081 42.059 -0.249 0.000 0.896 191 L HN 0.180 nan 8.230 nan 0.000 0.432 192 A N -0.231 122.563 122.820 -0.044 0.000 1.841 192 A HA -0.183 4.178 4.320 0.068 0.000 0.216 192 A C 2.500 180.137 177.584 0.088 0.000 1.199 192 A CA 2.398 54.450 52.037 0.026 0.000 0.621 192 A CB -1.484 17.504 19.000 -0.020 0.000 0.835 192 A HN 0.576 nan 8.150 nan 0.000 0.445 193 A N -0.117 122.697 122.820 -0.010 0.000 1.896 193 A HA -0.235 4.126 4.320 0.068 0.000 0.220 193 A C 2.165 179.766 177.584 0.027 0.000 1.206 193 A CA 2.035 54.049 52.037 -0.039 0.000 0.647 193 A CB -0.852 18.073 19.000 -0.124 0.000 0.828 193 A HN 0.561 nan 8.150 nan 0.000 0.455 194 I N -2.343 118.273 120.570 0.076 0.000 2.252 194 I HA -0.200 4.011 4.170 0.068 0.000 0.245 194 I C 2.375 178.636 176.117 0.241 0.000 1.102 194 I CA 1.583 62.969 61.300 0.144 0.000 1.385 194 I CB -0.355 37.736 38.000 0.151 0.000 1.064 194 I HN 0.455 nan 8.210 nan 0.000 0.414 195 F N 1.950 121.999 119.950 0.165 0.000 2.113 195 F HA -0.152 4.417 4.527 0.071 0.000 0.297 195 F C 2.510 178.388 175.800 0.130 0.000 1.103 195 F CA 1.274 59.401 58.000 0.211 0.000 1.248 195 F CB -0.414 38.750 39.000 0.274 0.000 0.999 195 F HN -0.015 nan 8.300 nan 0.000 0.475 196 A N -0.410 122.466 122.820 0.093 0.000 1.948 196 A HA -0.205 4.156 4.320 0.068 0.000 0.220 196 A C 2.353 179.892 177.584 -0.075 0.000 1.177 196 A CA 2.224 54.239 52.037 -0.036 0.000 0.636 196 A CB -1.282 17.743 19.000 0.042 0.000 0.815 196 A HN 0.462 nan 8.150 nan 0.000 0.449 197 S N -0.220 115.451 115.700 -0.047 0.000 2.368 197 S HA 0.011 4.522 4.470 0.068 0.000 0.224 197 S C 2.205 176.809 174.600 0.006 0.000 1.029 197 S CA 1.051 59.211 58.200 -0.066 0.000 0.988 197 S CB -0.438 62.705 63.200 -0.095 0.000 0.838 197 S HN 0.820 nan 8.310 nan 0.000 0.462 198 A N 1.232 124.029 122.820 -0.039 0.000 2.172 198 A HA 0.097 4.458 4.320 0.068 0.000 0.216 198 A C 1.865 179.438 177.584 -0.018 0.000 1.154 198 A CA 0.986 53.000 52.037 -0.038 0.000 0.701 198 A CB -0.698 18.299 19.000 -0.005 0.000 0.789 198 A HN 0.711 nan 8.150 nan 0.000 0.465 199 I N -4.829 115.673 120.570 -0.114 0.000 4.327 199 I HA 0.142 4.353 4.170 0.068 0.000 0.331 199 I C 1.810 177.857 176.117 -0.117 0.000 1.348 199 I CA 0.421 61.639 61.300 -0.136 0.000 1.152 199 I CB -0.416 37.335 38.000 -0.414 0.000 1.151 199 I HN 0.376 nan 8.210 nan 0.000 0.410 200 H N 1.319 120.304 119.070 -0.140 0.000 2.466 200 H HA -0.182 4.421 4.556 0.078 0.000 0.297 200 H C 0.159 175.275 175.328 -0.354 0.000 1.113 200 H CA 2.002 57.959 56.048 -0.151 0.000 1.273 200 H CB -0.155 29.552 29.762 -0.091 0.000 1.371 200 H HN 0.412 nan 8.280 nan 0.000 0.528 201 D N 0.667 120.513 120.400 -0.923 0.000 2.527 201 D HA 0.112 4.793 4.640 0.068 0.000 0.224 201 D C -0.014 175.822 176.300 -0.773 0.000 1.217 201 D CA -0.292 53.041 54.000 -1.111 0.000 0.819 201 D CB 0.768 41.206 40.800 -0.604 0.000 1.061 201 D HN 0.115 nan 8.370 nan 0.000 0.515 202 V N 1.723 121.212 119.914 -0.709 0.000 2.681 202 V HA -0.098 4.063 4.120 0.068 0.000 0.306 202 V C 0.576 176.390 176.094 -0.466 0.000 1.077 202 V CA 1.089 62.766 62.300 -1.038 0.000 1.224 202 V CB 0.394 31.938 31.823 -0.465 0.000 0.879 202 V HN 0.428 nan 8.190 nan 0.000 0.494 203 D N 3.276 123.354 120.400 -0.535 0.000 2.835 203 D HA -0.216 4.465 4.640 0.068 0.000 0.230 203 D C 0.015 176.167 176.300 -0.246 0.000 1.130 203 D CA 1.237 55.105 54.000 -0.220 0.000 0.738 203 D CB -1.372 39.440 40.800 0.020 0.000 1.090 203 D HN 0.892 nan 8.370 nan 0.000 0.433 204 H N 0.010 118.827 119.070 -0.421 0.000 2.722 204 H HA 0.200 4.804 4.556 0.081 0.000 0.328 204 H C -1.519 173.551 175.328 -0.430 0.000 1.067 204 H CA -0.743 55.176 56.048 -0.215 0.000 1.447 204 H CB 1.420 31.111 29.762 -0.118 0.000 1.469 204 H HN 0.117 nan 8.280 nan 0.000 0.544 205 P HA 0.055 nan 4.420 nan 0.000 0.241 205 P C 0.658 178.070 177.300 0.186 0.000 1.191 205 P CA 1.335 64.487 63.100 0.087 0.000 0.771 205 P CB 0.622 32.343 31.700 0.034 0.000 0.929 206 G N -0.419 108.603 108.800 0.370 0.000 2.175 206 G HA2 -0.164 3.837 3.960 0.068 0.000 0.244 206 G HA3 -0.164 3.837 3.960 0.068 0.000 0.244 206 G C 0.040 175.022 174.900 0.137 0.000 0.982 206 G CA 0.062 45.310 45.100 0.246 0.000 0.641 206 G HN 0.549 nan 8.290 nan 0.000 0.527 207 V N -1.339 118.618 119.914 0.073 0.000 2.914 207 V HA 0.941 5.102 4.120 0.068 0.000 0.314 207 V C 0.615 176.713 176.094 0.007 0.000 1.084 207 V CA -0.165 62.088 62.300 -0.080 0.000 0.963 207 V CB 1.490 33.089 31.823 -0.373 0.000 1.025 207 V HN 1.379 nan 8.190 nan 0.000 0.432 208 S N 1.988 117.706 115.700 0.031 0.000 2.608 208 S HA 0.224 4.735 4.470 0.068 0.000 0.261 208 S C 0.811 175.442 174.600 0.052 0.000 1.314 208 S CA -0.048 58.177 58.200 0.041 0.000 0.992 208 S CB 0.319 63.531 63.200 0.020 0.000 0.935 208 S HN 0.812 nan 8.310 nan 0.000 0.564 209 N N 0.787 119.497 118.700 0.017 0.000 2.120 209 N HA -0.151 4.630 4.740 0.068 0.000 0.188 209 N C 1.742 177.274 175.510 0.036 0.000 1.024 209 N CA 1.485 54.540 53.050 0.008 0.000 0.852 209 N CB -0.710 37.775 38.487 -0.003 0.000 1.003 209 N HN 0.758 nan 8.380 nan 0.000 0.424 210 Q N 0.353 120.177 119.800 0.041 0.000 2.135 210 Q HA -0.064 4.317 4.340 0.068 0.000 0.204 210 Q C 1.794 177.818 176.000 0.040 0.000 0.981 210 Q CA 1.120 56.939 55.803 0.028 0.000 0.856 210 Q CB -0.508 28.241 28.738 0.018 0.000 0.902 210 Q HN 0.375 nan 8.270 nan 0.000 0.425 211 F N -0.291 119.637 119.950 -0.036 0.000 2.102 211 F HA -0.118 4.441 4.527 0.055 0.000 0.298 211 F C 1.532 177.315 175.800 -0.029 0.000 1.105 211 F CA 1.286 59.269 58.000 -0.028 0.000 1.239 211 F CB -0.105 38.882 39.000 -0.021 0.000 0.991 211 F HN 0.086 nan 8.300 nan 0.000 0.474 212 L N -0.187 121.137 121.223 0.169 0.000 2.083 212 L HA -0.223 4.158 4.340 0.068 0.000 0.209 212 L C 2.408 179.257 176.870 -0.035 0.000 1.083 212 L CA 1.212 56.092 54.840 0.067 0.000 0.752 212 L CB -0.671 41.416 42.059 0.046 0.000 0.899 212 L HN 0.216 nan 8.230 nan 0.000 0.433 213 I N -0.167 120.382 120.570 -0.035 0.000 2.233 213 I HA -0.238 3.973 4.170 0.068 0.000 0.243 213 I C 2.137 178.200 176.117 -0.090 0.000 1.093 213 I CA 0.960 62.232 61.300 -0.047 0.000 1.380 213 I CB -0.390 37.594 38.000 -0.027 0.000 1.067 213 I HN 0.308 nan 8.210 nan 0.000 0.413 214 N N 0.645 119.263 118.700 -0.136 0.000 2.149 214 N HA -0.152 4.629 4.740 0.068 0.000 0.188 214 N C 1.792 177.180 175.510 -0.203 0.000 1.019 214 N CA 2.021 54.968 53.050 -0.171 0.000 0.857 214 N CB -0.665 37.694 38.487 -0.214 0.000 0.997 214 N HN 0.455 nan 8.380 nan 0.000 0.426 215 T N -1.932 112.461 114.554 -0.269 0.000 3.148 215 T HA 0.051 4.442 4.350 0.068 0.000 0.253 215 T C 0.187 174.813 174.700 -0.122 0.000 1.134 215 T CA -0.175 61.789 62.100 -0.226 0.000 1.051 215 T CB -0.173 68.525 68.868 -0.285 0.000 0.959 215 T HN 0.071 nan 8.240 nan 0.000 0.525 216 N N 1.744 120.386 118.700 -0.097 0.000 2.740 216 N HA -0.157 4.624 4.740 0.068 0.000 0.248 216 N C 0.025 175.502 175.510 -0.055 0.000 1.062 216 N CA 0.968 53.979 53.050 -0.065 0.000 0.704 216 N CB -2.266 36.188 38.487 -0.056 0.000 0.968 216 N HN 0.907 nan 8.380 nan 0.000 0.547 217 S N -1.140 114.528 115.700 -0.053 0.000 2.573 217 S HA 0.047 4.558 4.470 0.068 0.000 0.277 217 S C 1.382 175.955 174.600 -0.046 0.000 1.346 217 S CA 0.005 58.182 58.200 -0.038 0.000 1.034 217 S CB 1.954 65.141 63.200 -0.020 0.000 0.879 217 S HN 0.396 nan 8.310 nan 0.000 0.528 218 E N 0.405 120.575 120.200 -0.050 0.000 2.118 218 E HA -0.204 4.188 4.350 0.068 0.000 0.195 218 E C 1.602 178.149 176.600 -0.088 0.000 0.992 218 E CA 1.045 57.406 56.400 -0.065 0.000 0.804 218 E CB -0.164 29.500 29.700 -0.061 0.000 0.741 218 E HN 0.640 nan 8.360 nan 0.000 0.458 219 L N 0.788 121.957 121.223 -0.090 0.000 2.083 219 L HA -0.087 4.294 4.340 0.068 0.000 0.209 219 L C 2.337 179.205 176.870 -0.003 0.000 1.083 219 L CA 1.986 56.775 54.840 -0.085 0.000 0.752 219 L CB -0.864 41.109 42.059 -0.143 0.000 0.899 219 L HN 0.237 nan 8.230 nan 0.000 0.433 220 A N -1.485 121.327 122.820 -0.013 0.000 1.970 220 A HA -0.050 4.311 4.320 0.068 0.000 0.216 220 A C 2.231 179.810 177.584 -0.008 0.000 1.170 220 A CA 0.988 53.034 52.037 0.014 0.000 0.645 220 A CB -0.484 18.512 19.000 -0.007 0.000 0.816 220 A HN 0.398 nan 8.150 nan 0.000 0.447 221 L N -1.403 119.792 121.223 -0.045 0.000 2.156 221 L HA -0.136 4.245 4.340 0.068 0.000 0.208 221 L C 2.661 179.473 176.870 -0.097 0.000 1.095 221 L CA 1.420 56.225 54.840 -0.058 0.000 0.770 221 L CB -0.346 41.677 42.059 -0.060 0.000 0.914 221 L HN 0.487 nan 8.230 nan 0.000 0.439 222 M N -0.742 118.754 119.600 -0.174 0.000 2.200 222 M HA -0.177 4.344 4.480 0.068 0.000 0.265 222 M C 1.216 177.262 176.300 -0.423 0.000 1.066 222 M CA 1.915 57.007 55.300 -0.345 0.000 1.127 222 M CB -0.266 32.012 32.600 -0.536 0.000 1.379 222 M HN 0.093 nan 8.290 nan 0.000 0.420 223 Y N 0.697 120.988 120.300 -0.015 0.000 2.555 223 Y HA 0.366 4.940 4.550 0.039 0.000 0.259 223 Y C 0.273 176.170 175.900 -0.006 0.000 1.179 223 Y CA -0.752 57.345 58.100 -0.005 0.000 1.230 223 Y CB -0.580 37.876 38.460 -0.007 0.000 1.146 223 Y HN 0.316 nan 8.280 nan 0.000 0.526 224 N N 1.401 120.148 118.700 0.079 0.000 2.725 224 N HA -0.238 4.543 4.740 0.068 0.000 0.251 224 N C -0.660 174.882 175.510 0.054 0.000 1.031 224 N CA 1.329 54.409 53.050 0.051 0.000 0.720 224 N CB -1.084 37.431 38.487 0.047 0.000 0.930 224 N HN 0.488 nan 8.380 nan 0.000 0.543 225 D N -2.346 118.087 120.400 0.054 0.000 3.070 225 D HA -0.165 4.516 4.640 0.068 0.000 0.220 225 D C -0.703 175.620 176.300 0.038 0.000 1.176 225 D CA 1.549 55.571 54.000 0.036 0.000 0.924 225 D CB -1.392 39.418 40.800 0.016 0.000 1.124 225 D HN 0.494 nan 8.370 nan 0.000 0.411 226 S N -0.465 115.270 115.700 0.058 0.000 2.530 226 S HA 0.426 4.937 4.470 0.068 0.000 0.322 226 S C 0.478 175.089 174.600 0.018 0.000 1.085 226 S CA -0.444 57.779 58.200 0.040 0.000 1.096 226 S CB 2.104 65.332 63.200 0.047 0.000 0.988 226 S HN 0.144 nan 8.310 nan 0.000 0.466 227 S N 1.180 116.877 115.700 -0.005 0.000 3.549 227 S HA -0.154 4.357 4.470 0.068 0.000 0.366 227 S C 1.450 175.979 174.600 -0.119 0.000 1.012 227 S CA 0.522 58.696 58.200 -0.042 0.000 1.141 227 S CB -1.753 61.422 63.200 -0.042 0.000 0.910 227 S HN 0.643 nan 8.310 nan 0.000 0.471 228 V N 0.581 120.452 119.914 -0.071 0.000 2.233 228 V HA -0.303 3.858 4.120 0.068 0.000 0.252 228 V C 2.247 178.214 176.094 -0.212 0.000 1.063 228 V CA 2.675 64.933 62.300 -0.071 0.000 1.032 228 V CB -0.514 31.310 31.823 0.002 0.000 0.645 228 V HN 0.682 nan 8.190 nan 0.000 0.446 229 L N -0.744 120.341 121.223 -0.230 0.000 2.093 229 L HA -0.164 4.217 4.340 0.068 0.000 0.208 229 L C 2.629 179.135 176.870 -0.606 0.000 1.085 229 L CA 1.374 55.946 54.840 -0.446 0.000 0.755 229 L CB -0.499 41.325 42.059 -0.393 0.000 0.904 229 L HN 0.348 nan 8.230 nan 0.000 0.435 230 E N -0.095 119.980 120.200 -0.210 0.000 2.077 230 E HA -0.170 4.221 4.350 0.068 0.000 0.193 230 E C 1.962 178.469 176.600 -0.156 0.000 0.989 230 E CA 0.841 57.232 56.400 -0.015 0.000 0.800 230 E CB -0.218 29.506 29.700 0.039 0.000 0.746 230 E HN 0.333 nan 8.360 nan 0.000 0.452 231 N N -0.094 118.388 118.700 -0.364 0.000 2.120 231 N HA -0.172 4.609 4.740 0.068 0.000 0.188 231 N C 1.778 177.014 175.510 -0.456 0.000 1.024 231 N CA 1.187 53.899 53.050 -0.564 0.000 0.852 231 N CB -0.290 37.401 38.487 -1.328 0.000 1.003 231 N HN 0.259 nan 8.380 nan 0.000 0.424 232 H N 0.907 119.641 119.070 -0.561 0.000 2.321 232 H HA -0.051 4.537 4.556 0.053 0.000 0.300 232 H C 1.835 177.063 175.328 -0.166 0.000 1.087 232 H CA 1.743 57.650 56.048 -0.235 0.000 1.319 232 H CB -0.194 29.430 29.762 -0.230 0.000 1.379 232 H HN 0.286 nan 8.280 nan 0.000 0.501 233 H N 0.123 119.093 119.070 -0.166 0.000 2.289 233 H HA -0.150 4.452 4.556 0.076 0.000 0.296 233 H C 2.677 177.862 175.328 -0.237 0.000 1.091 233 H CA 1.631 57.538 56.048 -0.236 0.000 1.274 233 H CB -0.678 28.988 29.762 -0.161 0.000 1.364 233 H HN 0.340 nan 8.280 nan 0.000 0.490 234 L N 0.116 121.311 121.223 -0.046 0.000 1.970 234 L HA -0.194 4.187 4.340 0.068 0.000 0.212 234 L C 2.943 179.774 176.870 -0.065 0.000 1.071 234 L CA 1.188 55.957 54.840 -0.118 0.000 0.751 234 L CB -0.680 41.417 42.059 0.063 0.000 0.889 234 L HN 0.236 nan 8.230 nan 0.000 0.432 235 A N -0.590 122.285 122.820 0.092 0.000 1.958 235 A HA -0.193 4.168 4.320 0.068 0.000 0.221 235 A C 2.256 179.902 177.584 0.102 0.000 1.178 235 A CA 2.212 54.370 52.037 0.201 0.000 0.642 235 A CB -0.859 18.291 19.000 0.249 0.000 0.816 235 A HN 0.275 nan 8.150 nan 0.000 0.453 236 V N -0.675 119.187 119.914 -0.085 0.000 2.649 236 V HA -0.043 4.118 4.120 0.068 0.000 0.248 236 V C 2.719 178.780 176.094 -0.055 0.000 1.054 236 V CA 1.397 63.639 62.300 -0.097 0.000 1.073 236 V CB -1.014 30.662 31.823 -0.246 0.000 0.699 236 V HN 0.611 nan 8.190 nan 0.000 0.463 237 G N -0.121 108.604 108.800 -0.126 0.000 2.421 237 G HA2 -0.219 3.782 3.960 0.068 0.000 0.216 237 G HA3 -0.219 3.782 3.960 0.068 0.000 0.216 237 G C 1.373 176.339 174.900 0.110 0.000 1.171 237 G CA 0.920 45.945 45.100 -0.125 0.000 0.775 237 G HN 0.433 nan 8.290 nan 0.000 0.543 238 F N 0.980 121.087 119.950 0.262 0.000 2.074 238 F HA 0.160 4.728 4.527 0.068 0.000 0.290 238 F C 2.492 178.402 175.800 0.183 0.000 1.118 238 F CA 1.206 59.362 58.000 0.259 0.000 1.199 238 F CB -0.845 38.273 39.000 0.197 0.000 1.012 238 F HN 0.002 nan 8.300 nan 0.000 0.472 239 K N 1.064 121.667 120.400 0.337 0.000 2.144 239 K HA -0.199 4.162 4.320 0.068 0.000 0.209 239 K C 1.795 178.485 176.600 0.150 0.000 1.047 239 K CA 1.453 57.860 56.287 0.201 0.000 0.927 239 K CB -0.869 31.723 32.500 0.153 0.000 0.716 239 K HN 0.313 nan 8.250 nan 0.000 0.454 240 L N 0.288 121.588 121.223 0.127 0.000 2.456 240 L HA -0.112 4.269 4.340 0.068 0.000 0.224 240 L C 1.905 178.888 176.870 0.189 0.000 1.148 240 L CA 0.468 55.331 54.840 0.038 0.000 0.825 240 L CB -0.254 41.711 42.059 -0.156 0.000 0.937 240 L HN 0.239 nan 8.230 nan 0.000 0.450 241 L N -0.996 120.400 121.223 0.288 0.000 2.109 241 L HA -0.176 4.205 4.340 0.068 0.000 0.207 241 L C 2.232 179.172 176.870 0.116 0.000 1.086 241 L CA 0.991 55.961 54.840 0.218 0.000 0.760 241 L CB -0.296 41.837 42.059 0.123 0.000 0.910 241 L HN 0.317 nan 8.230 nan 0.000 0.437 242 Q N -0.229 119.635 119.800 0.107 0.000 2.541 242 Q HA -0.068 4.313 4.340 0.068 0.000 0.215 242 Q C 0.830 176.863 176.000 0.054 0.000 0.977 242 Q CA 0.233 56.079 55.803 0.071 0.000 0.934 242 Q CB 0.083 28.865 28.738 0.073 0.000 0.988 242 Q HN 0.475 nan 8.270 nan 0.000 0.521 243 E N 1.284 121.516 120.200 0.052 0.000 4.510 243 E HA -0.083 4.308 4.350 0.068 0.000 0.543 243 E C 0.131 176.748 176.600 0.028 0.000 1.470 243 E CA 0.362 56.780 56.400 0.030 0.000 3.557 243 E CB 0.205 29.907 29.700 0.003 0.000 1.518 243 E HN -0.016 nan 8.360 nan 0.000 0.505 244 E N 1.395 121.607 120.200 0.020 0.000 2.044 244 E HA 0.022 4.413 4.350 0.068 0.000 0.282 244 E C -0.600 176.010 176.600 0.017 0.000 1.031 244 E CA 0.045 56.455 56.400 0.018 0.000 0.824 244 E CB -0.648 29.061 29.700 0.014 0.000 1.076 244 E HN 0.562 nan 8.360 nan 0.000 0.395 245 N N 3.947 122.657 118.700 0.017 0.000 2.671 245 N HA -0.251 4.530 4.740 0.068 0.000 0.261 245 N C -0.641 174.881 175.510 0.020 0.000 1.053 245 N CA 0.561 53.618 53.050 0.013 0.000 0.732 245 N CB -0.947 37.545 38.487 0.009 0.000 0.887 245 N HN 0.550 nan 8.380 nan 0.000 0.546 246 C N -0.503 118.815 119.300 0.031 0.000 3.882 246 C HA 0.149 4.651 4.460 0.068 0.000 0.340 246 C C 0.633 175.615 174.990 -0.013 0.000 1.563 246 C CA -0.520 58.546 59.018 0.080 0.000 1.870 246 C CB -0.095 27.747 27.740 0.171 0.000 2.795 246 C HN 0.527 nan 8.230 nan 0.000 0.692 247 D N 2.905 123.272 120.400 -0.055 0.000 2.541 247 D HA 0.071 4.752 4.640 0.068 0.000 0.231 247 D C 1.465 177.630 176.300 -0.225 0.000 1.163 247 D CA 0.191 54.107 54.000 -0.141 0.000 1.077 247 D CB -0.079 40.690 40.800 -0.052 0.000 1.110 247 D HN 0.615 nan 8.370 nan 0.000 0.499 248 I N -1.363 118.938 120.570 -0.449 0.000 2.163 248 I HA -0.229 3.982 4.170 0.068 0.000 0.243 248 I C 1.080 177.041 176.117 -0.259 0.000 1.085 248 I CA 1.001 62.053 61.300 -0.414 0.000 1.347 248 I CB -0.658 36.970 38.000 -0.620 0.000 1.044 248 I HN -0.030 nan 8.210 nan 0.000 0.408 249 F N 3.214 123.054 119.950 -0.182 0.000 2.712 249 F HA 0.056 4.623 4.527 0.067 0.000 0.297 249 F C 2.271 178.021 175.800 -0.084 0.000 1.278 249 F CA -0.140 57.761 58.000 -0.164 0.000 1.441 249 F CB -1.609 37.245 39.000 -0.243 0.000 1.063 249 F HN 0.404 nan 8.300 nan 0.000 0.511 250 Q N -0.575 119.262 119.800 0.062 0.000 2.311 250 Q HA -0.079 4.302 4.340 0.068 0.000 0.203 250 Q C 0.513 176.554 176.000 0.068 0.000 0.954 250 Q CA 1.103 56.936 55.803 0.049 0.000 0.885 250 Q CB -0.189 28.560 28.738 0.019 0.000 0.963 250 Q HN 0.223 nan 8.270 nan 0.000 0.471 251 N N 0.546 119.304 118.700 0.097 0.000 2.376 251 N HA 0.233 5.014 4.740 0.068 0.000 0.249 251 N C -1.057 174.533 175.510 0.133 0.000 1.140 251 N CA 0.049 53.163 53.050 0.106 0.000 0.870 251 N CB 0.508 39.064 38.487 0.115 0.000 1.124 251 N HN 0.130 nan 8.380 nan 0.000 0.505 252 L N -0.094 121.197 121.223 0.113 0.000 2.313 252 L HA 0.422 4.803 4.340 0.068 0.000 0.268 252 L C 1.168 178.073 176.870 0.057 0.000 1.010 252 L CA -0.650 54.252 54.840 0.102 0.000 0.814 252 L CB 1.156 43.238 42.059 0.038 0.000 1.304 252 L HN 0.009 nan 8.230 nan 0.000 0.441 253 T N -2.493 112.089 114.554 0.046 0.000 2.847 253 T HA 0.226 4.617 4.350 0.068 0.000 0.279 253 T C 0.864 175.565 174.700 0.001 0.000 0.984 253 T CA -0.546 61.569 62.100 0.024 0.000 0.988 253 T CB 0.809 69.692 68.868 0.024 0.000 1.040 253 T HN 0.458 nan 8.240 nan 0.000 0.528 254 K N 0.350 120.748 120.400 -0.003 0.000 2.442 254 K HA 0.002 4.363 4.320 0.068 0.000 0.198 254 K C 1.631 178.215 176.600 -0.027 0.000 1.044 254 K CA 1.358 57.635 56.287 -0.017 0.000 0.948 254 K CB -0.292 32.200 32.500 -0.013 0.000 0.762 254 K HN 0.708 nan 8.250 nan 0.000 0.472 255 K N -0.707 119.681 120.400 -0.021 0.000 2.244 255 K HA 0.062 4.423 4.320 0.068 0.000 0.200 255 K C 2.077 178.657 176.600 -0.035 0.000 1.052 255 K CA 0.487 56.758 56.287 -0.026 0.000 0.980 255 K CB 0.082 32.574 32.500 -0.013 0.000 0.838 255 K HN 0.136 nan 8.250 nan 0.000 0.481 256 Q N 1.035 120.819 119.800 -0.026 0.000 1.965 256 Q HA -0.059 4.322 4.340 0.068 0.000 0.200 256 Q C 2.127 178.060 176.000 -0.112 0.000 0.981 256 Q CA 1.272 57.049 55.803 -0.044 0.000 0.834 256 Q CB -0.120 28.613 28.738 -0.008 0.000 0.900 256 Q HN 0.183 nan 8.270 nan 0.000 0.426 257 R N 0.704 121.133 120.500 -0.118 0.000 2.154 257 R HA -0.224 4.157 4.340 0.068 0.000 0.248 257 R C 2.231 178.443 176.300 -0.146 0.000 1.155 257 R CA 1.689 57.693 56.100 -0.159 0.000 0.979 257 R CB -0.192 30.054 30.300 -0.090 0.000 0.869 257 R HN 0.431 nan 8.270 nan 0.000 0.452 258 Q N -0.750 118.986 119.800 -0.106 0.000 2.172 258 Q HA -0.067 4.314 4.340 0.068 0.000 0.200 258 Q C 2.148 178.089 176.000 -0.099 0.000 0.964 258 Q CA 1.197 56.940 55.803 -0.100 0.000 0.855 258 Q CB 0.042 28.732 28.738 -0.081 0.000 0.918 258 Q HN 0.188 nan 8.270 nan 0.000 0.444 259 S N 0.809 116.452 115.700 -0.094 0.000 2.345 259 S HA -0.114 4.397 4.470 0.068 0.000 0.219 259 S C 1.866 176.431 174.600 -0.058 0.000 1.031 259 S CA 0.656 58.813 58.200 -0.071 0.000 0.984 259 S CB -0.204 62.970 63.200 -0.043 0.000 0.874 259 S HN 0.294 nan 8.310 nan 0.000 0.451 260 L N 2.616 123.758 121.223 -0.134 0.000 1.971 260 L HA -0.110 4.271 4.340 0.068 0.000 0.215 260 L C 2.502 179.325 176.870 -0.079 0.000 1.072 260 L CA 2.503 57.228 54.840 -0.191 0.000 0.758 260 L CB -0.926 40.845 42.059 -0.481 0.000 0.889 260 L HN 0.358 nan 8.230 nan 0.000 0.433 261 R N -0.147 120.293 120.500 -0.100 0.000 2.136 261 R HA -0.310 4.071 4.340 0.068 0.000 0.242 261 R C 2.506 178.851 176.300 0.075 0.000 1.131 261 R CA 2.581 58.671 56.100 -0.017 0.000 0.937 261 R CB -0.517 29.672 30.300 -0.183 0.000 0.863 261 R HN 0.475 nan 8.270 nan 0.000 0.435 262 K N -0.140 120.273 120.400 0.022 0.000 2.147 262 K HA -0.142 4.219 4.320 0.068 0.000 0.205 262 K C 2.163 178.858 176.600 0.158 0.000 1.049 262 K CA 1.817 58.144 56.287 0.068 0.000 0.936 262 K CB -0.012 32.487 32.500 -0.002 0.000 0.722 262 K HN 0.298 nan 8.250 nan 0.000 0.446 263 M N -0.101 119.595 119.600 0.160 0.000 2.156 263 M HA -0.126 4.396 4.480 0.068 0.000 0.264 263 M C 2.098 178.485 176.300 0.144 0.000 1.067 263 M CA 0.992 56.395 55.300 0.172 0.000 1.131 263 M CB 0.012 32.687 32.600 0.126 0.000 1.368 263 M HN -0.027 nan 8.290 nan 0.000 0.416 264 V N 1.018 121.048 119.914 0.192 0.000 2.295 264 V HA -0.269 3.892 4.120 0.068 0.000 0.246 264 V C 2.223 178.452 176.094 0.225 0.000 1.049 264 V CA 1.774 64.222 62.300 0.248 0.000 1.024 264 V CB -0.553 31.536 31.823 0.443 0.000 0.648 264 V HN 0.421 nan 8.190 nan 0.000 0.447 265 I N -0.048 120.696 120.570 0.290 0.000 2.226 265 I HA -0.229 3.982 4.170 0.068 0.000 0.245 265 I C 2.276 178.479 176.117 0.144 0.000 1.100 265 I CA 1.560 63.005 61.300 0.241 0.000 1.374 265 I CB -0.505 37.641 38.000 0.244 0.000 1.057 265 I HN 0.312 nan 8.210 nan 0.000 0.413 266 D N 0.939 121.419 120.400 0.133 0.000 2.144 266 D HA -0.117 4.564 4.640 0.068 0.000 0.199 266 D C 2.242 178.573 176.300 0.052 0.000 0.984 266 D CA 1.290 55.347 54.000 0.094 0.000 0.834 266 D CB -0.051 40.818 40.800 0.116 0.000 0.955 266 D HN 0.329 nan 8.370 nan 0.000 0.465 267 I N 0.197 120.797 120.570 0.050 0.000 2.141 267 I HA -0.216 3.995 4.170 0.068 0.000 0.236 267 I C 2.440 178.572 176.117 0.025 0.000 1.071 267 I CA 0.564 61.873 61.300 0.014 0.000 1.345 267 I CB -0.319 37.684 38.000 0.004 0.000 1.066 267 I HN -0.134 nan 8.210 nan 0.000 0.406 268 V N 1.370 121.315 119.914 0.052 0.000 2.324 268 V HA -0.289 3.872 4.120 0.068 0.000 0.250 268 V C 2.319 178.457 176.094 0.073 0.000 1.060 268 V CA 1.723 64.065 62.300 0.070 0.000 1.042 268 V CB -0.638 31.223 31.823 0.062 0.000 0.650 268 V HN 0.398 nan 8.190 nan 0.000 0.450 269 L N -0.108 121.149 121.223 0.056 0.000 2.465 269 L HA -0.005 4.376 4.340 0.068 0.000 0.224 269 L C 2.412 179.291 176.870 0.016 0.000 1.145 269 L CA 0.935 55.799 54.840 0.040 0.000 0.834 269 L CB -0.571 41.510 42.059 0.037 0.000 0.944 269 L HN 0.371 nan 8.230 nan 0.000 0.451 270 A N -0.269 122.550 122.820 -0.003 0.000 2.169 270 A HA -0.067 4.294 4.320 0.068 0.000 0.212 270 A C 2.221 179.729 177.584 -0.126 0.000 1.153 270 A CA 1.231 53.228 52.037 -0.066 0.000 0.756 270 A CB -0.505 18.452 19.000 -0.072 0.000 0.813 270 A HN 0.454 nan 8.150 nan 0.000 0.471 271 T N -2.448 112.097 114.554 -0.015 0.000 3.088 271 T HA 0.024 4.415 4.350 0.068 0.000 0.259 271 T C 0.547 175.304 174.700 0.095 0.000 1.122 271 T CA 0.429 62.565 62.100 0.060 0.000 1.095 271 T CB -0.442 68.543 68.868 0.196 0.000 0.930 271 T HN 0.310 nan 8.240 nan 0.000 0.508 272 D N 1.282 121.721 120.400 0.065 0.000 2.434 272 D HA 0.054 4.735 4.640 0.068 0.000 0.252 272 D C 1.303 177.647 176.300 0.074 0.000 1.185 272 D CA -0.238 53.812 54.000 0.083 0.000 0.886 272 D CB 0.534 41.366 40.800 0.053 0.000 1.148 272 D HN -0.091 nan 8.370 nan 0.000 0.483 273 M N 2.648 122.323 119.600 0.125 0.000 2.195 273 M HA -0.181 4.340 4.480 0.068 0.000 0.260 273 M C 2.003 178.386 176.300 0.139 0.000 1.066 273 M CA 1.189 56.581 55.300 0.153 0.000 1.089 273 M CB -1.393 31.298 32.600 0.152 0.000 1.377 273 M HN 0.589 nan 8.290 nan 0.000 0.411 274 S N -0.794 114.963 115.700 0.094 0.000 2.547 274 S HA -0.062 4.449 4.470 0.068 0.000 0.235 274 S C 1.585 176.229 174.600 0.074 0.000 0.980 274 S CA 0.656 58.905 58.200 0.081 0.000 0.941 274 S CB -0.132 63.101 63.200 0.055 0.000 0.763 274 S HN 0.323 nan 8.310 nan 0.000 0.532 275 K N 0.399 120.835 120.400 0.059 0.000 2.361 275 K HA 0.155 4.516 4.320 0.068 0.000 0.194 275 K C 1.523 178.129 176.600 0.011 0.000 1.032 275 K CA 0.563 56.861 56.287 0.018 0.000 1.048 275 K CB -0.501 31.986 32.500 -0.021 0.000 0.842 275 K HN 0.643 nan 8.250 nan 0.000 0.526 276 H N 1.856 120.908 119.070 -0.029 0.000 2.265 276 H HA -0.140 4.457 4.556 0.068 0.000 0.293 276 H C 1.942 177.305 175.328 0.058 0.000 1.089 276 H CA 2.306 58.366 56.048 0.021 0.000 1.244 276 H CB 0.106 29.961 29.762 0.155 0.000 1.355 276 H HN -0.111 nan 8.280 nan 0.000 0.485 277 M N 0.546 120.133 119.600 -0.021 0.000 2.151 277 M HA -0.245 4.276 4.480 0.068 0.000 0.256 277 M C 2.046 178.281 176.300 -0.109 0.000 1.072 277 M CA 1.690 56.946 55.300 -0.074 0.000 1.090 277 M CB -1.197 31.437 32.600 0.055 0.000 1.294 277 M HN 0.457 nan 8.290 nan 0.000 0.415 278 N N 0.395 119.062 118.700 -0.055 0.000 2.069 278 N HA -0.097 4.684 4.740 0.068 0.000 0.191 278 N C 1.946 177.414 175.510 -0.069 0.000 1.031 278 N CA 1.112 54.135 53.050 -0.046 0.000 0.852 278 N CB -0.596 37.879 38.487 -0.020 0.000 1.018 278 N HN 0.379 nan 8.380 nan 0.000 0.423 279 L N 0.318 121.484 121.223 -0.096 0.000 2.127 279 L HA -0.172 4.209 4.340 0.068 0.000 0.211 279 L C 2.213 179.032 176.870 -0.085 0.000 1.089 279 L CA 0.704 55.491 54.840 -0.088 0.000 0.757 279 L CB -0.235 41.754 42.059 -0.117 0.000 0.899 279 L HN 0.159 nan 8.230 nan 0.000 0.434 280 L N -0.375 120.752 121.223 -0.160 0.000 2.068 280 L HA -0.037 4.344 4.340 0.068 0.000 0.204 280 L C 2.605 179.434 176.870 -0.068 0.000 1.076 280 L CA 1.911 56.670 54.840 -0.135 0.000 0.753 280 L CB -0.691 41.213 42.059 -0.259 0.000 0.910 280 L HN 0.101 nan 8.230 nan 0.000 0.439 281 A N -0.726 122.056 122.820 -0.064 0.000 1.908 281 A HA -0.218 4.144 4.320 0.068 0.000 0.218 281 A C 1.991 179.563 177.584 -0.020 0.000 1.181 281 A CA 1.991 54.010 52.037 -0.030 0.000 0.627 281 A CB -0.774 18.213 19.000 -0.021 0.000 0.818 281 A HN 0.552 nan 8.150 nan 0.000 0.445 282 D N -0.625 119.762 120.400 -0.023 0.000 2.149 282 D HA -0.082 4.599 4.640 0.068 0.000 0.201 282 D C 1.848 178.144 176.300 -0.007 0.000 0.972 282 D CA 1.093 55.086 54.000 -0.013 0.000 0.835 282 D CB -0.288 40.505 40.800 -0.012 0.000 0.966 282 D HN 0.370 nan 8.370 nan 0.000 0.476 283 L N 1.366 122.586 121.223 -0.005 0.000 2.093 283 L HA -0.111 4.271 4.340 0.068 0.000 0.208 283 L C 1.882 178.753 176.870 0.001 0.000 1.085 283 L CA 1.700 56.548 54.840 0.013 0.000 0.755 283 L CB -0.216 41.864 42.059 0.035 0.000 0.904 283 L HN -0.179 nan 8.230 nan 0.000 0.435 284 K N -1.345 119.052 120.400 -0.006 0.000 2.031 284 K HA -0.077 4.284 4.320 0.068 0.000 0.205 284 K C 1.920 178.514 176.600 -0.010 0.000 1.049 284 K CA 1.666 57.948 56.287 -0.007 0.000 0.939 284 K CB -0.362 32.136 32.500 -0.004 0.000 0.717 284 K HN 0.311 nan 8.250 nan 0.000 0.438 285 T N 1.686 116.235 114.554 -0.009 0.000 2.803 285 T HA -0.162 4.230 4.350 0.068 0.000 0.269 285 T C 1.655 176.347 174.700 -0.013 0.000 1.052 285 T CA 1.240 63.335 62.100 -0.009 0.000 1.136 285 T CB -0.054 68.810 68.868 -0.006 0.000 0.864 285 T HN 0.229 nan 8.240 nan 0.000 0.467 286 M N 0.465 120.056 119.600 -0.014 0.000 2.349 286 M HA 0.003 4.524 4.480 0.068 0.000 0.266 286 M C 1.823 178.103 176.300 -0.032 0.000 1.076 286 M CA 0.946 56.234 55.300 -0.020 0.000 1.126 286 M CB 0.049 32.640 32.600 -0.015 0.000 1.392 286 M HN 0.070 nan 8.290 nan 0.000 0.440 287 V N 0.519 120.412 119.914 -0.034 0.000 2.719 287 V HA -0.170 3.991 4.120 0.068 0.000 0.252 287 V C 1.756 177.827 176.094 -0.038 0.000 1.065 287 V CA 1.505 63.777 62.300 -0.046 0.000 1.086 287 V CB -0.600 31.196 31.823 -0.045 0.000 0.700 287 V HN 0.503 nan 8.190 nan 0.000 0.467 288 E N 0.567 120.751 120.200 -0.027 0.000 2.152 288 E HA -0.130 4.261 4.350 0.068 0.000 0.192 288 E C 1.861 178.445 176.600 -0.027 0.000 0.983 288 E CA 1.655 58.041 56.400 -0.024 0.000 0.818 288 E CB -0.111 29.579 29.700 -0.016 0.000 0.758 288 E HN 0.728 nan 8.360 nan 0.000 0.467 289 T N -1.061 113.476 114.554 -0.028 0.000 3.214 289 T HA 0.164 4.555 4.350 0.068 0.000 0.264 289 T C 0.359 175.037 174.700 -0.036 0.000 1.012 289 T CA -0.532 61.551 62.100 -0.028 0.000 0.901 289 T CB 0.076 68.931 68.868 -0.022 0.000 1.070 289 T HN -0.117 nan 8.240 nan 0.000 0.561 290 K N 1.838 122.211 120.400 -0.045 0.000 2.591 290 K HA 0.028 4.389 4.320 0.068 0.000 0.280 290 K C -0.587 175.979 176.600 -0.057 0.000 0.964 290 K CA 0.611 56.864 56.287 -0.058 0.000 1.014 290 K CB 0.315 32.773 32.500 -0.070 0.000 0.877 290 K HN 0.366 nan 8.250 nan 0.000 0.502 291 K N 2.332 122.694 120.400 -0.063 0.000 2.523 291 K HA 0.332 4.693 4.320 0.068 0.000 0.257 291 K C -1.156 175.401 176.600 -0.071 0.000 0.932 291 K CA -0.957 55.294 56.287 -0.060 0.000 0.812 291 K CB 2.108 34.579 32.500 -0.049 0.000 1.326 291 K HN 0.457 nan 8.250 nan 0.000 0.433 292 V N -2.073 117.801 119.914 -0.067 0.000 3.156 292 V HA 0.652 4.813 4.120 0.068 0.000 0.311 292 V C 0.218 176.275 176.094 -0.061 0.000 1.208 292 V CA -0.717 61.539 62.300 -0.073 0.000 1.063 292 V CB 1.396 33.174 31.823 -0.075 0.000 1.098 292 V HN 0.952 nan 8.190 nan 0.000 0.452 293 T N -1.752 112.765 114.554 -0.062 0.000 2.891 293 T HA 0.359 4.750 4.350 0.068 0.000 0.294 293 T C 1.138 175.810 174.700 -0.047 0.000 1.065 293 T CA 0.448 62.517 62.100 -0.052 0.000 0.936 293 T CB 0.781 69.618 68.868 -0.053 0.000 1.415 293 T HN 0.772 nan 8.240 nan 0.000 0.572 294 S N 0.917 116.593 115.700 -0.040 0.000 2.371 294 S HA -0.060 4.451 4.470 0.068 0.000 0.224 294 S C 2.318 176.896 174.600 -0.038 0.000 1.029 294 S CA 1.234 59.412 58.200 -0.036 0.000 0.978 294 S CB -0.689 62.493 63.200 -0.031 0.000 0.833 294 S HN 0.894 nan 8.310 nan 0.000 0.466 295 S N 0.650 116.326 115.700 -0.040 0.000 2.555 295 S HA 0.264 4.775 4.470 0.068 0.000 0.230 295 S C 1.532 176.104 174.600 -0.046 0.000 0.978 295 S CA 0.709 58.885 58.200 -0.040 0.000 0.934 295 S CB -0.324 62.853 63.200 -0.039 0.000 0.766 295 S HN 0.816 nan 8.310 nan 0.000 0.533 296 G N 0.180 108.949 108.800 -0.052 0.000 2.141 296 G HA2 -0.218 3.783 3.960 0.068 0.000 0.231 296 G HA3 -0.218 3.783 3.960 0.068 0.000 0.231 296 G C -0.033 174.823 174.900 -0.072 0.000 0.984 296 G CA -0.123 44.941 45.100 -0.060 0.000 0.660 296 G HN 0.630 nan 8.290 nan 0.000 0.525 297 V N 1.982 121.851 119.914 -0.075 0.000 2.555 297 V HA 0.334 4.495 4.120 0.068 0.000 0.286 297 V C 1.537 177.564 176.094 -0.112 0.000 1.044 297 V CA -0.470 61.773 62.300 -0.094 0.000 1.026 297 V CB 1.581 33.350 31.823 -0.090 0.000 0.981 297 V HN 0.432 nan 8.190 nan 0.000 0.480 298 L N 5.489 126.627 121.223 -0.141 0.000 2.601 298 L HA 0.060 4.441 4.340 0.068 0.000 0.277 298 L C 0.070 176.847 176.870 -0.156 0.000 1.219 298 L CA 0.050 54.797 54.840 -0.154 0.000 0.915 298 L CB 0.308 42.250 42.059 -0.195 0.000 1.160 298 L HN 0.503 nan 8.230 nan 0.000 0.494 299 L N 7.728 128.878 121.223 -0.120 0.000 2.288 299 L HA 0.296 4.677 4.340 0.068 0.000 0.283 299 L C -0.529 176.284 176.870 -0.096 0.000 1.072 299 L CA -0.160 54.619 54.840 -0.102 0.000 0.862 299 L CB 0.669 42.684 42.059 -0.073 0.000 1.245 299 L HN 0.563 nan 8.230 nan 0.000 0.432 300 L N 4.872 126.026 121.223 -0.115 0.000 2.287 300 L HA 0.176 4.557 4.340 0.068 0.000 0.280 300 L C 1.031 177.876 176.870 -0.043 0.000 1.055 300 L CA -0.480 54.310 54.840 -0.083 0.000 0.863 300 L CB 1.154 43.142 42.059 -0.117 0.000 1.245 300 L HN 0.516 nan 8.230 nan 0.000 0.432 301 D N 2.955 123.341 120.400 -0.024 0.000 2.120 301 D HA -0.145 4.537 4.640 0.068 0.000 0.216 301 D C 0.787 177.102 176.300 0.025 0.000 0.999 301 D CA 1.507 55.505 54.000 -0.003 0.000 0.903 301 D CB 0.189 40.988 40.800 -0.003 0.000 1.104 301 D HN 0.648 nan 8.370 nan 0.000 0.466 302 N N -1.559 117.164 118.700 0.037 0.000 2.379 302 N HA 0.016 4.797 4.740 0.068 0.000 0.260 302 N C 0.671 176.247 175.510 0.110 0.000 1.254 302 N CA -0.408 52.688 53.050 0.077 0.000 0.958 302 N CB -0.137 38.392 38.487 0.070 0.000 1.208 302 N HN 0.227 nan 8.380 nan 0.000 0.532 303 Y N -0.285 120.034 120.300 0.031 0.000 2.200 303 Y HA -0.180 4.410 4.550 0.067 0.000 0.290 303 Y C 2.670 178.597 175.900 0.045 0.000 1.137 303 Y CA 1.957 60.082 58.100 0.042 0.000 1.163 303 Y CB -0.675 37.804 38.460 0.031 0.000 0.988 303 Y HN 0.702 nan 8.280 nan 0.000 0.518 304 S N -0.021 115.735 115.700 0.093 0.000 2.368 304 S HA -0.268 4.244 4.470 0.068 0.000 0.226 304 S C 1.845 176.409 174.600 -0.060 0.000 1.044 304 S CA 2.151 60.360 58.200 0.015 0.000 1.062 304 S CB -0.638 62.594 63.200 0.054 0.000 0.931 304 S HN 0.634 nan 8.310 nan 0.000 0.440 305 D N 0.732 121.116 120.400 -0.026 0.000 2.084 305 D HA -0.073 4.608 4.640 0.068 0.000 0.194 305 D C 2.344 178.635 176.300 -0.014 0.000 0.990 305 D CA 1.113 55.103 54.000 -0.017 0.000 0.826 305 D CB -0.404 40.393 40.800 -0.005 0.000 0.971 305 D HN 0.494 nan 8.370 nan 0.000 0.453 306 R N 0.143 120.629 120.500 -0.024 0.000 2.091 306 R HA -0.137 4.244 4.340 0.068 0.000 0.238 306 R C 2.344 178.639 176.300 -0.008 0.000 1.136 306 R CA 0.798 56.941 56.100 0.072 0.000 0.959 306 R CB -0.326 30.015 30.300 0.069 0.000 0.856 306 R HN 0.165 nan 8.270 nan 0.000 0.437 307 I N 0.907 121.293 120.570 -0.307 0.000 2.406 307 I HA -0.183 4.028 4.170 0.068 0.000 0.249 307 I C 2.370 178.396 176.117 -0.152 0.000 1.122 307 I CA 1.316 62.412 61.300 -0.339 0.000 1.431 307 I CB -0.195 37.425 38.000 -0.634 0.000 1.087 307 I HN 0.117 nan 8.210 nan 0.000 0.424 308 Q N -0.307 119.432 119.800 -0.101 0.000 2.226 308 Q HA -0.159 4.222 4.340 0.068 0.000 0.204 308 Q C 1.999 178.017 176.000 0.028 0.000 0.975 308 Q CA 1.748 57.531 55.803 -0.032 0.000 0.866 308 Q CB 0.108 28.836 28.738 -0.018 0.000 0.915 308 Q HN 0.453 nan 8.270 nan 0.000 0.440 309 V N 0.337 120.300 119.914 0.083 0.000 2.535 309 V HA -0.192 3.969 4.120 0.068 0.000 0.246 309 V C 2.118 178.296 176.094 0.141 0.000 1.045 309 V CA 1.054 63.486 62.300 0.221 0.000 1.058 309 V CB -0.282 31.769 31.823 0.381 0.000 0.689 309 V HN 0.375 nan 8.190 nan 0.000 0.461 310 L N -0.565 120.628 121.223 -0.049 0.000 2.072 310 L HA -0.181 4.200 4.340 0.068 0.000 0.205 310 L C 2.671 179.458 176.870 -0.137 0.000 1.079 310 L CA 1.468 56.182 54.840 -0.209 0.000 0.752 310 L CB -0.567 41.300 42.059 -0.320 0.000 0.906 310 L HN 0.366 nan 8.230 nan 0.000 0.436 311 Q N 0.015 119.761 119.800 -0.091 0.000 1.975 311 Q HA -0.218 4.163 4.340 0.068 0.000 0.205 311 Q C 2.051 178.010 176.000 -0.068 0.000 0.990 311 Q CA 1.699 57.459 55.803 -0.072 0.000 0.845 311 Q CB -0.240 28.464 28.738 -0.057 0.000 0.913 311 Q HN 0.493 nan 8.270 nan 0.000 0.420 312 N N 0.396 119.071 118.700 -0.042 0.000 2.205 312 N HA -0.168 4.613 4.740 0.068 0.000 0.186 312 N C 1.737 177.059 175.510 -0.313 0.000 1.015 312 N CA 1.036 54.055 53.050 -0.052 0.000 0.862 312 N CB -0.177 38.333 38.487 0.038 0.000 0.986 312 N HN 0.295 nan 8.380 nan 0.000 0.429 313 M N 0.761 120.119 119.600 -0.404 0.000 2.067 313 M HA -0.140 4.381 4.480 0.068 0.000 0.260 313 M C 1.850 177.852 176.300 -0.496 0.000 1.069 313 M CA 1.454 56.290 55.300 -0.775 0.000 1.117 313 M CB -0.026 32.318 32.600 -0.426 0.000 1.334 313 M HN -0.136 nan 8.290 nan 0.000 0.407 314 V N -0.154 119.596 119.914 -0.274 0.000 2.490 314 V HA -0.271 3.890 4.120 0.068 0.000 0.250 314 V C 2.341 178.342 176.094 -0.154 0.000 1.061 314 V CA 2.135 64.312 62.300 -0.204 0.000 1.064 314 V CB -1.317 30.416 31.823 -0.151 0.000 0.670 314 V HN 0.597 nan 8.190 nan 0.000 0.461 315 H N -0.390 118.538 119.070 -0.236 0.000 2.357 315 H HA -0.151 4.446 4.556 0.068 0.000 0.301 315 H C 2.231 177.443 175.328 -0.193 0.000 1.082 315 H CA 2.010 57.964 56.048 -0.157 0.000 1.342 315 H CB -0.582 29.116 29.762 -0.106 0.000 1.389 315 H HN 0.408 nan 8.280 nan 0.000 0.511 316 C N 0.376 119.407 119.300 -0.448 0.000 2.446 316 C HA 0.033 4.534 4.460 0.068 0.000 0.277 316 C C 3.103 178.040 174.990 -0.088 0.000 1.275 316 C CA 0.942 59.582 59.018 -0.630 0.000 1.727 316 C CB -1.292 25.599 27.740 -1.414 0.000 2.010 316 C HN 0.767 nan 8.230 nan 0.000 0.486 317 A N 0.534 123.283 122.820 -0.119 0.000 1.877 317 A HA -0.250 4.111 4.320 0.068 0.000 0.216 317 A C 1.856 179.393 177.584 -0.079 0.000 1.186 317 A CA 2.368 54.404 52.037 -0.002 0.000 0.620 317 A CB -0.824 18.106 19.000 -0.118 0.000 0.822 317 A HN 0.563 nan 8.150 nan 0.000 0.443 318 D N -0.423 119.893 120.400 -0.139 0.000 2.144 318 D HA -0.079 4.602 4.640 0.068 0.000 0.199 318 D C 1.018 177.371 176.300 0.088 0.000 0.984 318 D CA 0.871 54.824 54.000 -0.078 0.000 0.834 318 D CB -0.125 40.656 40.800 -0.031 0.000 0.955 318 D HN 0.368 nan 8.370 nan 0.000 0.465 319 L N 0.517 121.780 121.223 0.066 0.000 3.036 319 L HA 0.224 4.605 4.340 0.068 0.000 0.237 319 L C 1.202 178.228 176.870 0.260 0.000 1.319 319 L CA -0.054 54.868 54.840 0.137 0.000 1.112 319 L CB 0.162 42.217 42.059 -0.006 0.000 1.480 319 L HN 0.066 nan 8.230 nan 0.000 0.506 320 S N -1.982 113.828 115.700 0.183 0.000 2.502 320 S HA -0.075 4.436 4.470 0.068 0.000 0.215 320 S C 1.484 176.045 174.600 -0.065 0.000 1.009 320 S CA 0.325 58.633 58.200 0.181 0.000 0.908 320 S CB -0.183 63.182 63.200 0.275 0.000 0.801 320 S HN 0.641 nan 8.310 nan 0.000 0.505 321 N N 3.011 121.644 118.700 -0.112 0.000 2.205 321 N HA -0.032 4.749 4.740 0.068 0.000 0.186 321 N C -1.319 174.059 175.510 -0.220 0.000 1.015 321 N CA 1.328 54.332 53.050 -0.077 0.000 0.862 321 N CB -1.728 36.722 38.487 -0.063 0.000 0.986 321 N HN 0.370 nan 8.380 nan 0.000 0.429 322 P HA -0.013 nan 4.420 nan 0.000 0.233 322 P C 0.670 177.557 177.300 -0.688 0.000 1.167 322 P CA 1.166 63.583 63.100 -1.138 0.000 0.770 322 P CB 0.043 31.366 31.700 -0.627 0.000 0.837 323 T N -4.956 109.341 114.554 -0.427 0.000 3.105 323 T HA 0.187 4.578 4.350 0.068 0.000 0.253 323 T C 0.746 175.439 174.700 -0.012 0.000 1.047 323 T CA -0.214 61.689 62.100 -0.329 0.000 0.944 323 T CB -0.242 68.211 68.868 -0.691 0.000 1.016 323 T HN -0.181 nan 8.240 nan 0.000 0.544 324 K N 2.693 123.093 120.400 0.001 0.000 2.090 324 K HA 0.422 4.783 4.320 0.068 0.000 0.249 324 K C -2.716 173.946 176.600 0.103 0.000 0.995 324 K CA -2.717 53.620 56.287 0.084 0.000 0.914 324 K CB 0.564 33.081 32.500 0.027 0.000 1.057 324 K HN 0.102 nan 8.250 nan 0.000 0.462 325 P HA -0.105 nan 4.420 nan 0.000 0.264 325 P C 1.074 178.424 177.300 0.082 0.000 1.183 325 P CA -0.088 63.061 63.100 0.082 0.000 0.763 325 P CB 0.495 32.240 31.700 0.076 0.000 0.807 326 L N 3.717 124.960 121.223 0.033 0.000 2.058 326 L HA -0.290 4.091 4.340 0.068 0.000 0.226 326 L C 2.664 179.472 176.870 -0.103 0.000 1.089 326 L CA 2.256 57.061 54.840 -0.059 0.000 0.799 326 L CB -1.324 40.562 42.059 -0.287 0.000 0.900 326 L HN 0.517 nan 8.230 nan 0.000 0.442 327 Q N -1.049 118.684 119.800 -0.112 0.000 2.173 327 Q HA -0.255 4.126 4.340 0.068 0.000 0.208 327 Q C 2.202 178.180 176.000 -0.037 0.000 0.989 327 Q CA 2.423 58.161 55.803 -0.110 0.000 0.872 327 Q CB -0.162 28.526 28.738 -0.083 0.000 0.909 327 Q HN 0.676 nan 8.270 nan 0.000 0.420 328 L N -0.912 120.351 121.223 0.067 0.000 2.062 328 L HA -0.150 4.231 4.340 0.068 0.000 0.202 328 L C 2.448 179.485 176.870 0.278 0.000 1.079 328 L CA 1.007 55.942 54.840 0.157 0.000 0.755 328 L CB -0.919 41.265 42.059 0.208 0.000 0.913 328 L HN 0.267 nan 8.230 nan 0.000 0.445 329 Y N 1.738 122.163 120.300 0.210 0.000 2.096 329 Y HA -0.371 4.219 4.550 0.067 0.000 0.276 329 Y C 2.721 178.779 175.900 0.263 0.000 1.209 329 Y CA 1.760 60.039 58.100 0.298 0.000 1.137 329 Y CB -0.595 37.995 38.460 0.216 0.000 0.956 329 Y HN 0.068 nan 8.280 nan 0.000 0.506 330 R N -0.284 120.240 120.500 0.040 0.000 2.081 330 R HA -0.204 4.177 4.340 0.068 0.000 0.235 330 R C 2.347 178.628 176.300 -0.031 0.000 1.131 330 R CA 1.830 57.877 56.100 -0.089 0.000 0.960 330 R CB -0.362 29.790 30.300 -0.247 0.000 0.856 330 R HN 0.564 nan 8.270 nan 0.000 0.436 331 Q N -0.666 119.083 119.800 -0.084 0.000 2.084 331 Q HA -0.197 4.184 4.340 0.068 0.000 0.202 331 Q C 1.906 177.852 176.000 -0.090 0.000 0.978 331 Q CA 1.647 57.310 55.803 -0.234 0.000 0.844 331 Q CB -0.190 28.224 28.738 -0.540 0.000 0.898 331 Q HN 0.474 nan 8.270 nan 0.000 0.426 332 W N 0.749 122.165 121.300 0.194 0.000 2.355 332 W HA -0.172 4.527 4.660 0.066 0.000 0.309 332 W C 2.542 179.128 176.519 0.111 0.000 1.206 332 W CA 1.146 58.654 57.345 0.271 0.000 1.284 332 W CB -0.368 29.319 29.460 0.378 0.000 1.145 332 W HN 0.090 nan 8.180 nan 0.000 0.502 333 T N 0.053 114.776 114.554 0.281 0.000 2.720 333 T HA -0.211 4.180 4.350 0.068 0.000 0.268 333 T C 1.053 175.717 174.700 -0.060 0.000 1.037 333 T CA 1.793 63.911 62.100 0.030 0.000 1.144 333 T CB -0.515 68.319 68.868 -0.058 0.000 0.864 333 T HN 0.075 nan 8.240 nan 0.000 0.444 334 D N 0.963 121.359 120.400 -0.008 0.000 2.117 334 D HA -0.035 4.646 4.640 0.068 0.000 0.197 334 D C 2.405 178.667 176.300 -0.064 0.000 0.987 334 D CA 0.888 54.868 54.000 -0.033 0.000 0.829 334 D CB -0.231 40.550 40.800 -0.031 0.000 0.961 334 D HN 0.350 nan 8.370 nan 0.000 0.460 335 R N 0.283 120.776 120.500 -0.012 0.000 2.096 335 R HA -0.021 4.361 4.340 0.068 0.000 0.235 335 R C 2.489 178.746 176.300 -0.072 0.000 1.127 335 R CA 0.519 56.636 56.100 0.028 0.000 0.968 335 R CB -0.281 30.129 30.300 0.185 0.000 0.861 335 R HN 0.233 nan 8.270 nan 0.000 0.440 336 I N 0.395 120.812 120.570 -0.255 0.000 2.500 336 I HA -0.195 4.016 4.170 0.068 0.000 0.252 336 I C 1.814 177.334 176.117 -0.996 0.000 1.142 336 I CA 0.777 61.610 61.300 -0.779 0.000 1.451 336 I CB 0.189 37.428 38.000 -1.270 0.000 1.093 336 I HN 0.131 nan 8.210 nan 0.000 0.430 337 M N -0.230 118.946 119.600 -0.706 0.000 2.254 337 M HA -0.176 4.345 4.480 0.068 0.000 0.265 337 M C 2.048 177.981 176.300 -0.612 0.000 1.066 337 M CA 1.380 56.213 55.300 -0.779 0.000 1.123 337 M CB -1.276 31.003 32.600 -0.534 0.000 1.388 337 M HN 0.303 nan 8.290 nan 0.000 0.425 338 E N 0.404 120.467 120.200 -0.229 0.000 2.106 338 E HA -0.213 4.178 4.350 0.068 0.000 0.192 338 E C 1.920 178.519 176.600 -0.002 0.000 0.984 338 E CA 1.127 57.531 56.400 0.006 0.000 0.806 338 E CB 0.143 29.855 29.700 0.020 0.000 0.750 338 E HN 0.563 nan 8.360 nan 0.000 0.458 339 E N -0.607 119.540 120.200 -0.087 0.000 2.047 339 E HA -0.157 4.234 4.350 0.068 0.000 0.191 339 E C 1.853 178.523 176.600 0.115 0.000 0.987 339 E CA 0.788 57.197 56.400 0.015 0.000 0.799 339 E CB -0.041 29.669 29.700 0.016 0.000 0.752 339 E HN 0.215 nan 8.360 nan 0.000 0.449 340 F N 0.270 120.092 119.950 -0.214 0.000 2.095 340 F HA -0.195 4.370 4.527 0.063 0.000 0.298 340 F C 2.145 177.870 175.800 -0.124 0.000 1.104 340 F CA 0.956 58.809 58.000 -0.245 0.000 1.232 340 F CB -1.158 37.580 39.000 -0.435 0.000 0.987 340 F HN 0.107 nan 8.300 nan 0.000 0.475 341 F N 0.233 120.271 119.950 0.147 0.000 2.171 341 F HA -0.127 4.441 4.527 0.068 0.000 0.300 341 F C 2.470 178.278 175.800 0.015 0.000 1.090 341 F CA 0.867 58.892 58.000 0.042 0.000 1.293 341 F CB -1.242 37.757 39.000 -0.001 0.000 1.013 341 F HN -0.081 nan 8.300 nan 0.000 0.486 342 R N -0.056 120.562 120.500 0.196 0.000 2.096 342 R HA -0.205 4.176 4.340 0.068 0.000 0.235 342 R C 2.216 178.539 176.300 0.039 0.000 1.127 342 R CA 1.478 57.637 56.100 0.098 0.000 0.968 342 R CB -0.561 29.780 30.300 0.068 0.000 0.861 342 R HN 0.393 nan 8.270 nan 0.000 0.440 343 Q N -0.129 119.679 119.800 0.014 0.000 2.084 343 Q HA -0.122 4.260 4.340 0.068 0.000 0.202 343 Q C 2.008 178.008 176.000 -0.001 0.000 0.978 343 Q CA 1.727 57.466 55.803 -0.106 0.000 0.844 343 Q CB -0.195 28.465 28.738 -0.129 0.000 0.898 343 Q HN 0.419 nan 8.270 nan 0.000 0.426 344 G N 0.544 109.391 108.800 0.078 0.000 2.422 344 G HA2 -0.266 3.735 3.960 0.068 0.000 0.218 344 G HA3 -0.266 3.735 3.960 0.068 0.000 0.218 344 G C 0.960 175.917 174.900 0.096 0.000 1.146 344 G CA 1.059 46.223 45.100 0.106 0.000 0.769 344 G HN 0.372 nan 8.290 nan 0.000 0.547 345 D N 0.282 120.731 120.400 0.081 0.000 2.144 345 D HA -0.030 4.651 4.640 0.068 0.000 0.200 345 D C 2.687 179.036 176.300 0.082 0.000 0.978 345 D CA 0.428 54.468 54.000 0.067 0.000 0.833 345 D CB -0.163 40.667 40.800 0.050 0.000 0.961 345 D HN 0.224 nan 8.370 nan 0.000 0.470 346 R N 0.722 121.271 120.500 0.081 0.000 2.096 346 R HA -0.075 4.306 4.340 0.068 0.000 0.235 346 R C 2.073 178.506 176.300 0.223 0.000 1.127 346 R CA 0.833 57.008 56.100 0.125 0.000 0.968 346 R CB -0.199 30.131 30.300 0.050 0.000 0.861 346 R HN 0.398 nan 8.270 nan 0.000 0.440 347 E N 0.192 120.540 120.200 0.247 0.000 2.107 347 E HA -0.123 4.268 4.350 0.068 0.000 0.191 347 E C 2.125 178.803 176.600 0.131 0.000 0.982 347 E CA 0.499 57.042 56.400 0.239 0.000 0.809 347 E CB -0.087 29.747 29.700 0.223 0.000 0.756 347 E HN 0.201 nan 8.360 nan 0.000 0.459 348 R N 1.248 121.814 120.500 0.111 0.000 2.081 348 R HA -0.183 4.198 4.340 0.068 0.000 0.235 348 R C 1.961 178.305 176.300 0.073 0.000 1.131 348 R CA 1.613 57.764 56.100 0.086 0.000 0.960 348 R CB -0.008 30.346 30.300 0.090 0.000 0.856 348 R HN 0.223 nan 8.270 nan 0.000 0.436 349 E N -0.267 119.981 120.200 0.079 0.000 2.160 349 E HA -0.203 4.188 4.350 0.068 0.000 0.195 349 E C 1.749 178.383 176.600 0.056 0.000 0.991 349 E CA 1.125 57.564 56.400 0.065 0.000 0.810 349 E CB -0.028 29.714 29.700 0.070 0.000 0.742 349 E HN 0.329 nan 8.360 nan 0.000 0.466 350 R N -0.309 120.230 120.500 0.065 0.000 2.317 350 R HA 0.129 4.510 4.340 0.068 0.000 0.208 350 R C 1.046 177.359 176.300 0.023 0.000 0.914 350 R CA 0.439 56.562 56.100 0.040 0.000 1.060 350 R CB 0.490 30.812 30.300 0.037 0.000 1.015 350 R HN 0.209 nan 8.270 nan 0.000 0.498 351 G N 1.434 110.252 108.800 0.031 0.000 2.179 351 G HA2 -0.327 3.674 3.960 0.068 0.000 0.257 351 G HA3 -0.327 3.674 3.960 0.068 0.000 0.257 351 G C 0.138 175.046 174.900 0.014 0.000 1.010 351 G CA 0.321 45.433 45.100 0.021 0.000 0.736 351 G HN 0.202 nan 8.290 nan 0.000 0.513 352 M N -0.145 119.466 119.600 0.019 0.000 2.291 352 M HA 0.376 4.897 4.480 0.068 0.000 0.324 352 M C 0.766 177.080 176.300 0.023 0.000 1.148 352 M CA -0.446 54.856 55.300 0.004 0.000 1.104 352 M CB 0.786 33.380 32.600 -0.010 0.000 1.483 352 M HN 0.283 nan 8.290 nan 0.000 0.467 353 E N 1.547 121.754 120.200 0.012 0.000 2.392 353 E HA 0.147 4.538 4.350 0.068 0.000 0.264 353 E C -1.228 175.394 176.600 0.037 0.000 1.024 353 E CA -0.160 56.252 56.400 0.019 0.000 0.903 353 E CB 0.594 30.298 29.700 0.006 0.000 0.963 353 E HN 0.443 nan 8.360 nan 0.000 0.432 354 I N 3.833 124.429 120.570 0.043 0.000 2.325 354 I HA 0.062 4.273 4.170 0.068 0.000 0.291 354 I C 0.484 176.618 176.117 0.028 0.000 1.019 354 I CA -0.483 60.849 61.300 0.054 0.000 1.302 354 I CB 1.319 39.358 38.000 0.065 0.000 1.401 354 I HN 0.462 nan 8.210 nan 0.000 0.485 355 S N 7.404 123.114 115.700 0.016 0.000 2.572 355 S HA 0.089 4.600 4.470 0.068 0.000 0.267 355 S C -2.137 172.426 174.600 -0.062 0.000 1.361 355 S CA -0.662 57.516 58.200 -0.037 0.000 1.009 355 S CB -0.152 63.004 63.200 -0.074 0.000 0.888 355 S HN 0.439 nan 8.310 nan 0.000 0.553 356 P HA 0.186 nan 4.420 nan 0.000 0.271 356 P C 0.488 177.703 177.300 -0.142 0.000 1.218 356 P CA 0.097 63.144 63.100 -0.090 0.000 0.780 356 P CB 0.187 31.829 31.700 -0.097 0.000 0.901 357 M N -1.218 118.353 119.600 -0.049 0.000 2.891 357 M HA -0.284 4.237 4.480 0.068 0.000 0.178 357 M C 0.443 176.759 176.300 0.027 0.000 0.649 357 M CA 0.991 56.285 55.300 -0.010 0.000 0.675 357 M CB -2.658 29.898 32.600 -0.074 0.000 2.440 357 M HN 0.338 nan 8.290 nan 0.000 0.288 358 C N 0.395 119.700 119.300 0.008 0.000 2.697 358 C HA 0.150 4.652 4.460 0.068 0.000 0.267 358 C C 0.960 176.132 174.990 0.303 0.000 1.278 358 C CA -0.019 59.068 59.018 0.115 0.000 1.708 358 C CB -0.662 27.072 27.740 -0.010 0.000 1.860 358 C HN 0.426 nan 8.230 nan 0.000 0.589 359 D N 1.588 122.136 120.400 0.247 0.000 2.428 359 D HA 0.088 4.769 4.640 0.068 0.000 0.221 359 D C 1.232 177.558 176.300 0.043 0.000 1.123 359 D CA -0.115 53.970 54.000 0.141 0.000 0.869 359 D CB 0.567 41.426 40.800 0.099 0.000 1.032 359 D HN 0.481 nan 8.370 nan 0.000 0.506 360 K N 2.763 122.977 120.400 -0.311 0.000 2.585 360 K HA -0.121 4.240 4.320 0.068 0.000 0.194 360 K C 0.303 176.566 176.600 -0.562 0.000 1.037 360 K CA 0.921 56.673 56.287 -0.891 0.000 0.964 360 K CB 0.009 31.783 32.500 -1.209 0.000 0.787 360 K HN 0.409 nan 8.250 nan 0.000 0.488 361 H N 0.451 119.449 119.070 -0.121 0.000 2.750 361 H HA 0.194 4.791 4.556 0.069 0.000 0.263 361 H C 0.202 175.513 175.328 -0.029 0.000 0.964 361 H CA 0.126 56.130 56.048 -0.073 0.000 1.205 361 H CB 0.577 30.311 29.762 -0.046 0.000 1.454 361 H HN 0.336 nan 8.280 nan 0.000 0.503 362 N N 0.847 119.602 118.700 0.093 0.000 2.517 362 N HA 0.302 5.083 4.740 0.068 0.000 0.285 362 N C -0.269 175.294 175.510 0.088 0.000 1.528 362 N CA -0.076 53.023 53.050 0.081 0.000 0.892 362 N CB 1.656 40.189 38.487 0.078 0.000 1.356 362 N HN 0.050 nan 8.380 nan 0.000 0.495 363 A N 0.441 123.316 122.820 0.092 0.000 2.332 363 A HA 0.494 4.855 4.320 0.068 0.000 0.258 363 A C 0.543 178.203 177.584 0.127 0.000 1.087 363 A CA 0.186 52.323 52.037 0.167 0.000 0.802 363 A CB 0.434 19.571 19.000 0.229 0.000 1.042 363 A HN 0.186 nan 8.150 nan 0.000 0.489 364 S N 0.779 116.561 115.700 0.138 0.000 2.686 364 S HA 0.146 4.657 4.470 0.068 0.000 0.223 364 S C 0.912 175.571 174.600 0.099 0.000 0.885 364 S CA -0.157 58.102 58.200 0.099 0.000 1.115 364 S CB 0.280 63.525 63.200 0.074 0.000 1.459 364 S HN 0.524 nan 8.310 nan 0.000 0.444 365 V N 1.523 121.515 119.914 0.131 0.000 2.311 365 V HA -0.330 3.831 4.120 0.068 0.000 0.256 365 V C 2.357 178.473 176.094 0.037 0.000 1.077 365 V CA 2.351 64.707 62.300 0.092 0.000 1.067 365 V CB -0.511 31.398 31.823 0.143 0.000 0.659 365 V HN 0.501 nan 8.190 nan 0.000 0.451 366 E N -0.266 119.988 120.200 0.090 0.000 2.046 366 E HA -0.132 4.259 4.350 0.068 0.000 0.190 366 E C 2.265 178.906 176.600 0.069 0.000 0.982 366 E CA 0.943 57.410 56.400 0.112 0.000 0.800 366 E CB -0.305 29.494 29.700 0.165 0.000 0.756 366 E HN 0.513 nan 8.360 nan 0.000 0.449 367 K N 0.287 120.731 120.400 0.073 0.000 2.211 367 K HA -0.074 4.287 4.320 0.068 0.000 0.204 367 K C 2.180 178.827 176.600 0.077 0.000 1.047 367 K CA 1.190 57.523 56.287 0.077 0.000 0.935 367 K CB -0.058 32.483 32.500 0.068 0.000 0.728 367 K HN -0.015 nan 8.250 nan 0.000 0.452 368 S N 0.742 116.474 115.700 0.053 0.000 2.371 368 S HA -0.094 4.417 4.470 0.068 0.000 0.224 368 S C 1.803 176.454 174.600 0.084 0.000 1.029 368 S CA 0.835 59.068 58.200 0.055 0.000 0.978 368 S CB -0.021 63.192 63.200 0.023 0.000 0.833 368 S HN 0.257 nan 8.310 nan 0.000 0.466 369 Q N 0.900 120.690 119.800 -0.017 0.000 2.084 369 Q HA -0.025 4.357 4.340 0.068 0.000 0.202 369 Q C 2.437 178.527 176.000 0.149 0.000 0.978 369 Q CA 1.031 56.824 55.803 -0.018 0.000 0.844 369 Q CB -0.921 27.467 28.738 -0.583 0.000 0.898 369 Q HN 0.424 nan 8.270 nan 0.000 0.426 370 V N 0.403 120.394 119.914 0.129 0.000 2.307 370 V HA -0.174 3.987 4.120 0.068 0.000 0.245 370 V C 2.335 178.555 176.094 0.210 0.000 1.045 370 V CA 1.924 64.329 62.300 0.175 0.000 1.024 370 V CB -1.273 30.643 31.823 0.154 0.000 0.651 370 V HN 0.435 nan 8.190 nan 0.000 0.449 371 G N -0.754 108.182 108.800 0.227 0.000 2.418 371 G HA2 -0.313 3.688 3.960 0.068 0.000 0.217 371 G HA3 -0.313 3.688 3.960 0.068 0.000 0.217 371 G C 1.553 176.685 174.900 0.387 0.000 1.158 371 G CA 0.999 46.286 45.100 0.311 0.000 0.771 371 G HN 0.444 nan 8.290 nan 0.000 0.545 372 F N 1.516 121.551 119.950 0.142 0.000 2.134 372 F HA 0.027 4.596 4.527 0.070 0.000 0.299 372 F C 2.454 178.347 175.800 0.155 0.000 1.097 372 F CA 0.801 58.877 58.000 0.125 0.000 1.264 372 F CB -0.289 38.759 39.000 0.080 0.000 1.001 372 F HN 0.112 nan 8.300 nan 0.000 0.479 373 I N -0.225 120.394 120.570 0.081 0.000 2.252 373 I HA -0.258 3.953 4.170 0.068 0.000 0.245 373 I C 2.017 178.165 176.117 0.052 0.000 1.102 373 I CA 1.340 62.633 61.300 -0.013 0.000 1.385 373 I CB -0.522 37.533 38.000 0.093 0.000 1.064 373 I HN 0.041 nan 8.210 nan 0.000 0.414 374 D N 0.266 120.722 120.400 0.094 0.000 2.097 374 D HA -0.166 4.515 4.640 0.068 0.000 0.197 374 D C 1.989 178.244 176.300 -0.075 0.000 0.984 374 D CA 1.680 55.668 54.000 -0.020 0.000 0.826 374 D CB -0.192 40.556 40.800 -0.086 0.000 0.973 374 D HN 0.349 nan 8.370 nan 0.000 0.460 375 Y N -0.291 120.044 120.300 0.058 0.000 2.517 375 Y HA 0.213 4.804 4.550 0.069 0.000 0.281 375 Y C 2.108 178.052 175.900 0.072 0.000 1.125 375 Y CA 0.321 58.467 58.100 0.077 0.000 1.283 375 Y CB 0.421 38.935 38.460 0.091 0.000 1.042 375 Y HN -0.047 nan 8.280 nan 0.000 0.547 376 I N -2.894 117.738 120.570 0.104 0.000 3.814 376 I HA -0.072 4.139 4.170 0.068 0.000 0.264 376 I C 1.703 177.756 176.117 -0.108 0.000 1.145 376 I CA 0.227 61.503 61.300 -0.040 0.000 1.375 376 I CB -0.178 37.688 38.000 -0.223 0.000 1.638 376 I HN -0.278 nan 8.210 nan 0.000 0.432 377 V N 1.556 121.275 119.914 -0.325 0.000 2.343 377 V HA -0.302 3.859 4.120 0.068 0.000 0.247 377 V C 2.430 178.587 176.094 0.106 0.000 1.051 377 V CA 2.210 64.416 62.300 -0.157 0.000 1.036 377 V CB -1.018 30.604 31.823 -0.336 0.000 0.654 377 V HN 0.488 nan 8.190 nan 0.000 0.451 378 H N 0.904 119.980 119.070 0.010 0.000 2.299 378 H HA -0.068 4.529 4.556 0.068 0.000 0.302 378 H C -0.002 175.386 175.328 0.100 0.000 1.078 378 H CA 2.056 58.144 56.048 0.067 0.000 1.323 378 H CB -0.991 28.781 29.762 0.018 0.000 1.381 378 H HN 0.305 nan 8.280 nan 0.000 0.498 379 P HA -0.151 nan 4.420 nan 0.000 0.217 379 P C 1.843 179.189 177.300 0.077 0.000 1.148 379 P CA 0.935 64.121 63.100 0.144 0.000 0.828 379 P CB -0.132 31.665 31.700 0.161 0.000 0.783 380 L N -1.827 119.449 121.223 0.088 0.000 2.023 380 L HA 0.001 4.382 4.340 0.068 0.000 0.205 380 L C 1.935 178.743 176.870 -0.104 0.000 1.073 380 L CA 1.711 56.550 54.840 -0.001 0.000 0.745 380 L CB -1.510 40.530 42.059 -0.031 0.000 0.900 380 L HN -0.062 nan 8.230 nan 0.000 0.435 381 W N 0.458 121.703 121.300 -0.092 0.000 2.465 381 W HA -0.081 4.619 4.660 0.067 0.000 0.268 381 W C 2.572 179.014 176.519 -0.129 0.000 1.242 381 W CA 1.269 58.556 57.345 -0.097 0.000 1.248 381 W CB -0.074 29.289 29.460 -0.162 0.000 1.118 381 W HN 0.349 nan 8.180 nan 0.000 0.587 382 E N -0.528 119.647 120.200 -0.042 0.000 2.150 382 E HA -0.156 4.235 4.350 0.068 0.000 0.193 382 E C 1.650 178.243 176.600 -0.012 0.000 0.985 382 E CA 1.641 57.978 56.400 -0.104 0.000 0.814 382 E CB 0.026 29.635 29.700 -0.152 0.000 0.752 382 E HN 0.093 nan 8.360 nan 0.000 0.466 383 T N 0.215 114.774 114.554 0.007 0.000 2.976 383 T HA -0.089 4.302 4.350 0.068 0.000 0.257 383 T C 1.153 175.861 174.700 0.013 0.000 1.051 383 T CA 0.513 62.618 62.100 0.009 0.000 1.141 383 T CB -0.304 68.572 68.868 0.013 0.000 0.881 383 T HN 0.405 nan 8.240 nan 0.000 0.461 384 W N 2.221 123.413 121.300 -0.180 0.000 2.388 384 W HA -0.044 4.659 4.660 0.072 0.000 0.294 384 W C 2.298 178.737 176.519 -0.133 0.000 1.212 384 W CA 1.049 58.263 57.345 -0.219 0.000 1.271 384 W CB -0.285 28.899 29.460 -0.460 0.000 1.126 384 W HN 0.278 nan 8.180 nan 0.000 0.535 385 A N 0.608 123.422 122.820 -0.010 0.000 1.972 385 A HA -0.229 4.132 4.320 0.068 0.000 0.219 385 A C 1.588 179.065 177.584 -0.178 0.000 1.169 385 A CA 2.118 54.095 52.037 -0.100 0.000 0.635 385 A CB -0.961 18.015 19.000 -0.040 0.000 0.810 385 A HN 0.222 nan 8.150 nan 0.000 0.446 386 D N -0.455 119.881 120.400 -0.107 0.000 2.087 386 D HA -0.147 4.534 4.640 0.068 0.000 0.192 386 D C 1.816 178.049 176.300 -0.111 0.000 0.993 386 D CA 1.336 55.312 54.000 -0.041 0.000 0.828 386 D CB -0.397 40.386 40.800 -0.028 0.000 0.968 386 D HN 0.289 nan 8.370 nan 0.000 0.448 387 L N 0.364 121.441 121.223 -0.243 0.000 2.081 387 L HA -0.115 4.266 4.340 0.068 0.000 0.212 387 L C 1.525 178.162 176.870 -0.388 0.000 1.080 387 L CA 1.312 55.947 54.840 -0.341 0.000 0.754 387 L CB -0.149 41.604 42.059 -0.510 0.000 0.893 387 L HN 0.115 nan 8.230 nan 0.000 0.433 388 V N -3.124 116.501 119.914 -0.482 0.000 2.933 388 V HA 0.245 4.406 4.120 0.068 0.000 0.374 388 V C 0.631 176.614 176.094 -0.185 0.000 1.321 388 V CA -0.823 61.257 62.300 -0.368 0.000 1.290 388 V CB -1.149 30.382 31.823 -0.487 0.000 1.346 388 V HN 0.260 nan 8.190 nan 0.000 0.560 389 H N 4.519 123.473 119.070 -0.193 0.000 3.107 389 H HA 0.216 4.813 4.556 0.069 0.000 0.301 389 H C -1.870 173.397 175.328 -0.101 0.000 0.981 389 H CA -0.373 55.600 56.048 -0.125 0.000 1.443 389 H CB 1.890 31.589 29.762 -0.104 0.000 1.479 389 H HN 0.424 nan 8.280 nan 0.000 0.564 390 P HA 0.143 nan 4.420 nan 0.000 0.288 390 P C 0.074 177.286 177.300 -0.146 0.000 1.682 390 P CA -0.236 62.747 63.100 -0.195 0.000 1.270 390 P CB 0.521 32.180 31.700 -0.068 0.000 1.596 391 D N 2.009 122.346 120.400 -0.105 0.000 2.157 391 D HA -0.157 4.524 4.640 0.068 0.000 0.191 391 D C 1.055 177.300 176.300 -0.093 0.000 1.004 391 D CA 1.673 55.624 54.000 -0.081 0.000 0.854 391 D CB -0.437 40.319 40.800 -0.073 0.000 0.936 391 D HN 0.265 nan 8.370 nan 0.000 0.446 392 A N -0.302 122.453 122.820 -0.108 0.000 2.412 392 A HA 0.516 4.877 4.320 0.068 0.000 0.334 392 A C 0.578 178.089 177.584 -0.122 0.000 1.419 392 A CA -0.401 51.584 52.037 -0.087 0.000 0.930 392 A CB 1.199 20.247 19.000 0.080 0.000 1.149 392 A HN -0.009 nan 8.150 nan 0.000 0.515 393 Q N 1.099 120.817 119.800 -0.136 0.000 2.506 393 Q HA 0.036 4.417 4.340 0.068 0.000 0.239 393 Q C 0.742 176.679 176.000 -0.105 0.000 0.782 393 Q CA 1.083 56.809 55.803 -0.128 0.000 0.972 393 Q CB 0.480 29.138 28.738 -0.132 0.000 1.304 393 Q HN 0.703 nan 8.270 nan 0.000 0.534 394 D N 0.679 121.016 120.400 -0.105 0.000 2.144 394 D HA -0.090 4.591 4.640 0.068 0.000 0.200 394 D C 1.709 177.935 176.300 -0.124 0.000 0.978 394 D CA 1.239 55.189 54.000 -0.083 0.000 0.833 394 D CB 0.318 41.080 40.800 -0.062 0.000 0.961 394 D HN 0.350 nan 8.370 nan 0.000 0.470 395 I N 1.094 121.529 120.570 -0.226 0.000 2.113 395 I HA -0.233 3.978 4.170 0.068 0.000 0.238 395 I C 2.710 178.652 176.117 -0.292 0.000 1.070 395 I CA 0.696 61.773 61.300 -0.372 0.000 1.332 395 I CB -0.269 37.331 38.000 -0.667 0.000 1.044 395 I HN -0.011 nan 8.210 nan 0.000 0.402 396 L N 0.559 121.661 121.223 -0.202 0.000 2.042 396 L HA -0.288 4.093 4.340 0.068 0.000 0.210 396 L C 2.217 179.043 176.870 -0.074 0.000 1.076 396 L CA 1.713 56.475 54.840 -0.130 0.000 0.749 396 L CB -0.454 41.566 42.059 -0.066 0.000 0.893 396 L HN 0.329 nan 8.230 nan 0.000 0.432 397 D N -0.953 119.412 120.400 -0.058 0.000 2.117 397 D HA -0.160 4.521 4.640 0.068 0.000 0.197 397 D C 2.011 178.308 176.300 -0.005 0.000 0.987 397 D CA 1.833 55.824 54.000 -0.015 0.000 0.829 397 D CB 0.011 40.803 40.800 -0.013 0.000 0.961 397 D HN 0.374 nan 8.370 nan 0.000 0.460 398 T N 1.504 116.038 114.554 -0.033 0.000 2.788 398 T HA -0.146 4.245 4.350 0.068 0.000 0.268 398 T C 1.959 176.654 174.700 -0.008 0.000 1.044 398 T CA 0.409 62.505 62.100 -0.008 0.000 1.139 398 T CB -0.268 68.594 68.868 -0.010 0.000 0.867 398 T HN 0.030 nan 8.240 nan 0.000 0.454 399 L N 1.371 122.551 121.223 -0.072 0.000 1.989 399 L HA -0.081 4.300 4.340 0.068 0.000 0.211 399 L C 2.311 179.214 176.870 0.055 0.000 1.071 399 L CA 1.881 56.678 54.840 -0.072 0.000 0.749 399 L CB -0.596 41.370 42.059 -0.155 0.000 0.890 399 L HN 0.211 nan 8.230 nan 0.000 0.431 400 E N -0.743 119.507 120.200 0.082 0.000 2.153 400 E HA -0.203 4.188 4.350 0.068 0.000 0.194 400 E C 1.831 178.501 176.600 0.117 0.000 0.988 400 E CA 1.231 57.700 56.400 0.115 0.000 0.811 400 E CB -0.067 29.698 29.700 0.108 0.000 0.746 400 E HN 0.543 nan 8.360 nan 0.000 0.466 401 D N 0.263 120.726 120.400 0.106 0.000 2.084 401 D HA -0.100 4.581 4.640 0.068 0.000 0.196 401 D C 1.643 178.064 176.300 0.202 0.000 0.985 401 D CA 0.730 54.807 54.000 0.128 0.000 0.826 401 D CB -0.252 40.606 40.800 0.097 0.000 0.978 401 D HN 0.079 nan 8.370 nan 0.000 0.456 402 N N 0.990 119.820 118.700 0.216 0.000 2.205 402 N HA -0.164 4.617 4.740 0.068 0.000 0.186 402 N C 1.800 177.614 175.510 0.507 0.000 1.015 402 N CA 0.493 53.764 53.050 0.369 0.000 0.862 402 N CB -0.240 38.470 38.487 0.370 0.000 0.986 402 N HN 0.283 nan 8.380 nan 0.000 0.429 403 R N 1.180 121.896 120.500 0.361 0.000 2.081 403 R HA -0.087 4.295 4.340 0.068 0.000 0.235 403 R C 1.436 177.924 176.300 0.314 0.000 1.131 403 R CA 1.098 57.407 56.100 0.349 0.000 0.960 403 R CB 0.102 30.526 30.300 0.208 0.000 0.856 403 R HN 0.065 nan 8.270 nan 0.000 0.436 404 E N 0.062 120.408 120.200 0.242 0.000 2.051 404 E HA -0.238 4.153 4.350 0.068 0.000 0.192 404 E C 1.479 178.192 176.600 0.188 0.000 0.991 404 E CA 1.274 57.781 56.400 0.179 0.000 0.799 404 E CB -0.575 29.210 29.700 0.141 0.000 0.748 404 E HN 0.489 nan 8.360 nan 0.000 0.449 405 W N 0.469 121.813 121.300 0.073 0.000 2.321 405 W HA -0.272 4.429 4.660 0.068 0.000 0.306 405 W C 1.980 178.468 176.519 -0.052 0.000 1.217 405 W CA 1.679 59.015 57.345 -0.015 0.000 1.257 405 W CB -0.463 28.953 29.460 -0.074 0.000 1.145 405 W HN 0.092 nan 8.180 nan 0.000 0.509 406 Y N 0.199 120.651 120.300 0.253 0.000 2.184 406 Y HA -0.220 4.371 4.550 0.069 0.000 0.290 406 Y C 2.688 178.557 175.900 -0.052 0.000 1.129 406 Y CA 2.175 60.321 58.100 0.076 0.000 1.144 406 Y CB -1.302 37.310 38.460 0.252 0.000 0.995 406 Y HN 0.035 nan 8.280 nan 0.000 0.513 407 Q N 0.620 120.529 119.800 0.181 0.000 2.181 407 Q HA -0.176 4.205 4.340 0.068 0.000 0.205 407 Q C 2.033 178.028 176.000 -0.009 0.000 0.980 407 Q CA 2.171 58.028 55.803 0.090 0.000 0.862 407 Q CB -0.553 28.240 28.738 0.092 0.000 0.905 407 Q HN 0.388 nan 8.270 nan 0.000 0.429 408 S N -2.330 113.313 115.700 -0.095 0.000 2.561 408 S HA -0.004 4.507 4.470 0.068 0.000 0.225 408 S C 1.323 175.789 174.600 -0.225 0.000 0.977 408 S CA 0.823 58.929 58.200 -0.157 0.000 0.926 408 S CB -0.125 62.956 63.200 -0.198 0.000 0.769 408 S HN 0.359 nan 8.310 nan 0.000 0.533 409 T N 1.744 116.143 114.554 -0.258 0.000 3.069 409 T HA 0.399 4.790 4.350 0.068 0.000 0.252 409 T C 0.418 175.064 174.700 -0.090 0.000 1.053 409 T CA -0.217 61.733 62.100 -0.250 0.000 0.964 409 T CB -0.193 68.442 68.868 -0.388 0.000 1.005 409 T HN 0.407 nan 8.240 nan 0.000 0.532 410 I N 4.846 125.393 120.570 -0.039 0.000 2.347 410 I HA 0.166 4.377 4.170 0.068 0.000 0.294 410 I C -1.510 174.602 176.117 -0.008 0.000 1.090 410 I CA -1.918 59.385 61.300 0.004 0.000 1.314 410 I CB 0.521 38.539 38.000 0.030 0.000 1.423 410 I HN 0.060 nan 8.210 nan 0.000 0.503 411 P HA -0.001 nan 4.420 nan 0.000 0.274 411 P C -0.279 177.023 177.300 0.003 0.000 1.264 411 P CA -0.192 62.905 63.100 -0.006 0.000 0.795 411 P CB 0.612 32.311 31.700 -0.001 0.000 1.064 412 Q N 0.000 119.801 119.800 0.001 0.000 2.315 412 Q HA 0.000 4.381 4.340 0.068 0.000 0.214 412 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 412 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481