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 2hw7_1_A DATA FIRST_RESID 70 DATA SEQUENCE GSTDSFSGRF EDVYQLQEDV LGEGAHARVQ TCINLITSQE YAVKIIEKQP DATA SEQUENCE GHIRSRVFRE VEMLYQCQGH RNVLELIEFF EEEDRFYLVF EKMRGGSILS DATA SEQUENCE HIHKRRHFNE LEASVVVQDV ASALDFLHNK GIAHRDLKPE NILCEHPNQV DATA SEQUENCE SPVKICDFGX XXXXXXXXXX XXXXXXXXXX XXGSAEYMAP EVVEAFSEEA DATA SEQUENCE SIYDKRCDLW SLGVILYILL SGYPPFVGRC XXXCGXXXXX ACPACQNMLF DATA SEQUENCE ESIQEGKYEF PDKDWAHISC AAKDLISKLL VRDAKQRLSA AQVLQHPWVQ DATA SEQUENCE GC 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 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 70 G C 0.000 174.897 174.900 -0.005 0.000 0.946 70 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 71 S N -1.908 113.789 115.700 -0.005 0.000 2.588 71 S HA 0.622 5.091 4.470 -0.001 0.000 0.275 71 S C 0.104 174.702 174.600 -0.003 0.000 1.130 71 S CA 0.455 58.655 58.200 0.001 0.000 0.855 71 S CB 1.503 64.709 63.200 0.010 0.000 1.116 71 S HN 1.783 nan 8.310 nan 0.000 0.472 72 T N -1.083 113.473 114.554 0.003 0.000 3.467 72 T HA 0.268 4.618 4.350 -0.001 0.000 0.232 72 T C -0.484 174.226 174.700 0.016 0.000 0.876 72 T CA -0.345 61.755 62.100 0.001 0.000 0.939 72 T CB -0.817 68.055 68.868 0.007 0.000 1.165 72 T HN 0.595 nan 8.240 nan 0.000 0.615 73 D N 1.479 121.888 120.400 0.016 0.000 2.461 73 D HA 0.214 4.853 4.640 -0.001 0.000 0.240 73 D C 0.855 177.149 176.300 -0.009 0.000 1.094 73 D CA -0.496 53.533 54.000 0.048 0.000 0.868 73 D CB 1.561 42.402 40.800 0.068 0.000 1.062 73 D HN 0.392 nan 8.370 nan 0.000 0.530 74 S N 2.192 117.831 115.700 -0.103 0.000 2.631 74 S HA 0.097 4.567 4.470 -0.001 0.000 0.217 74 S C 1.110 175.409 174.600 -0.502 0.000 0.958 74 S CA -0.216 57.800 58.200 -0.307 0.000 0.920 74 S CB -0.254 62.700 63.200 -0.411 0.000 0.776 74 S HN 0.376 nan 8.310 nan 0.000 0.517 75 F N 1.453 121.402 119.950 -0.002 0.000 2.514 75 F HA 0.347 4.874 4.527 -0.001 0.000 0.281 75 F C 1.055 176.863 175.800 0.012 0.000 1.060 75 F CA -0.320 57.677 58.000 -0.004 0.000 1.397 75 F CB -0.149 38.843 39.000 -0.013 0.000 1.129 75 F HN 0.004 nan 8.300 nan 0.000 0.620 76 S N 0.789 116.603 115.700 0.190 0.000 2.422 76 S HA 0.580 5.050 4.470 -0.001 0.000 0.283 76 S C 0.192 174.853 174.600 0.102 0.000 1.163 76 S CA -0.288 57.992 58.200 0.133 0.000 1.054 76 S CB 0.341 63.602 63.200 0.102 0.000 0.967 76 S HN 0.345 nan 8.310 nan 0.000 0.499 77 G N 3.003 111.889 108.800 0.142 0.000 2.739 77 G HA2 0.413 4.373 3.960 -0.001 0.000 0.292 77 G HA3 0.413 4.373 3.960 -0.001 0.000 0.292 77 G C -0.778 174.224 174.900 0.171 0.000 1.444 77 G CA -0.960 44.210 45.100 0.116 0.000 1.144 77 G HN 0.536 nan 8.290 nan 0.000 0.550 78 R N 1.184 121.710 120.500 0.043 0.000 2.694 78 R HA 0.144 4.484 4.340 -0.001 0.000 0.268 78 R C 1.108 177.222 176.300 -0.310 0.000 1.061 78 R CA -0.471 55.606 56.100 -0.039 0.000 1.133 78 R CB 0.774 31.048 30.300 -0.045 0.000 1.020 78 R HN 0.565 nan 8.270 nan 0.000 0.475 79 F N 2.210 121.639 119.950 -0.868 0.000 2.087 79 F HA -0.271 4.255 4.527 -0.001 0.000 0.299 79 F C 1.731 177.159 175.800 -0.620 0.000 1.100 79 F CA 1.929 59.108 58.000 -1.368 0.000 1.226 79 F CB 0.048 37.982 39.000 -1.776 0.000 0.983 79 F HN 0.608 nan 8.300 nan 0.000 0.479 80 E N -0.147 119.777 120.200 -0.460 0.000 2.153 80 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 80 E C 1.826 178.242 176.600 -0.307 0.000 0.988 80 E CA 1.184 57.375 56.400 -0.347 0.000 0.811 80 E CB -0.311 29.309 29.700 -0.133 0.000 0.746 80 E HN 0.530 nan 8.360 nan 0.000 0.466 81 D N 0.288 120.534 120.400 -0.258 0.000 2.104 81 D HA -0.148 4.491 4.640 -0.001 0.000 0.194 81 D C 1.968 178.115 176.300 -0.256 0.000 0.994 81 D CA 1.085 54.967 54.000 -0.196 0.000 0.830 81 D CB -0.196 40.528 40.800 -0.127 0.000 0.959 81 D HN 0.118 nan 8.370 nan 0.000 0.452 82 V N -1.313 118.388 119.914 -0.356 0.000 2.949 82 V HA 0.065 4.185 4.120 -0.001 0.000 0.245 82 V C -0.315 175.343 176.094 -0.727 0.000 1.086 82 V CA 0.555 62.569 62.300 -0.476 0.000 1.097 82 V CB -0.001 31.584 31.823 -0.397 0.000 0.762 82 V HN -0.022 nan 8.190 nan 0.000 0.470 83 Y N 0.590 120.511 120.300 -0.632 0.000 2.485 83 Y HA 0.622 5.172 4.550 -0.001 0.000 0.345 83 Y C 0.023 175.561 175.900 -0.603 0.000 0.998 83 Y CA -0.754 56.952 58.100 -0.656 0.000 1.059 83 Y CB 1.522 39.380 38.460 -1.002 0.000 1.234 83 Y HN 0.109 nan 8.280 nan 0.000 0.461 84 Q N 2.870 122.588 119.800 -0.137 0.000 2.307 84 Q HA 0.380 4.720 4.340 -0.001 0.000 0.262 84 Q C -1.033 175.003 176.000 0.060 0.000 0.961 84 Q CA -0.871 54.892 55.803 -0.065 0.000 0.882 84 Q CB 1.371 30.096 28.738 -0.022 0.000 1.264 84 Q HN 0.751 nan 8.270 nan 0.000 0.446 85 L N 2.713 124.019 121.223 0.138 0.000 2.394 85 L HA 0.102 4.441 4.340 -0.001 0.000 0.229 85 L C -0.562 176.399 176.870 0.151 0.000 1.225 85 L CA 0.957 55.941 54.840 0.240 0.000 0.829 85 L CB 0.552 42.776 42.059 0.275 0.000 1.195 85 L HN 0.705 nan 8.230 nan 0.000 0.548 86 Q N 0.702 120.587 119.800 0.142 0.000 2.320 86 Q HA 0.181 4.521 4.340 -0.001 0.000 0.272 86 Q C -1.297 174.757 176.000 0.090 0.000 1.023 86 Q CA -0.411 55.454 55.803 0.102 0.000 0.855 86 Q CB 1.485 30.283 28.738 0.101 0.000 1.367 86 Q HN 0.597 nan 8.270 nan 0.000 0.406 87 E N 2.761 123.002 120.200 0.069 0.000 2.148 87 E HA 0.002 4.352 4.350 -0.001 0.000 0.308 87 E C -0.608 176.023 176.600 0.052 0.000 1.278 87 E CA 0.183 56.618 56.400 0.058 0.000 1.368 87 E CB 0.011 29.739 29.700 0.047 0.000 1.229 87 E HN 0.439 nan 8.360 nan 0.000 0.494 88 D N 1.950 122.385 120.400 0.059 0.000 2.945 88 D HA 0.001 4.640 4.640 -0.001 0.000 0.340 88 D C -0.301 176.031 176.300 0.055 0.000 1.240 88 D CA -0.567 53.466 54.000 0.054 0.000 0.749 88 D CB -0.173 40.661 40.800 0.057 0.000 1.217 88 D HN -0.035 nan 8.370 nan 0.000 0.514 89 V N 1.933 121.876 119.914 0.049 0.000 2.699 89 V HA -0.143 3.977 4.120 -0.001 0.000 0.296 89 V C 1.819 177.940 176.094 0.045 0.000 1.030 89 V CA 0.727 63.054 62.300 0.046 0.000 1.219 89 V CB -0.042 31.802 31.823 0.035 0.000 0.848 89 V HN 0.434 nan 8.190 nan 0.000 0.468 90 L N 4.270 125.523 121.223 0.050 0.000 2.298 90 L HA 0.358 4.698 4.340 -0.001 0.000 0.209 90 L C 1.282 178.175 176.870 0.038 0.000 1.084 90 L CA 0.909 55.776 54.840 0.046 0.000 0.816 90 L CB -0.068 42.022 42.059 0.052 0.000 0.967 90 L HN 0.742 nan 8.230 nan 0.000 0.460 91 G N -0.216 108.605 108.800 0.035 0.000 2.495 91 G HA2 0.511 4.471 3.960 -0.001 0.000 0.318 91 G HA3 0.511 4.471 3.960 -0.001 0.000 0.318 91 G C -1.152 173.763 174.900 0.026 0.000 1.257 91 G CA -0.452 44.664 45.100 0.027 0.000 0.962 91 G HN 0.006 nan 8.290 nan 0.000 0.483 92 E N 0.406 120.621 120.200 0.025 0.000 2.384 92 E HA 0.377 4.727 4.350 -0.001 0.000 0.266 92 E C 0.915 177.527 176.600 0.021 0.000 1.012 92 E CA 0.012 56.427 56.400 0.024 0.000 0.901 92 E CB 0.922 30.639 29.700 0.029 0.000 0.967 92 E HN 0.475 nan 8.360 nan 0.000 0.435 93 G N 2.097 110.905 108.800 0.012 0.000 3.343 93 G HA2 0.276 4.236 3.960 -0.001 0.000 0.264 93 G HA3 0.276 4.236 3.960 -0.001 0.000 0.264 93 G C 0.898 175.801 174.900 0.005 0.000 0.884 93 G CA 0.107 45.205 45.100 -0.003 0.000 1.916 93 G HN 0.591 nan 8.290 nan 0.000 0.618 94 A N 0.883 123.728 122.820 0.040 0.000 1.841 94 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 94 A C 1.625 179.313 177.584 0.173 0.000 1.199 94 A CA 1.257 53.346 52.037 0.087 0.000 0.621 94 A CB -0.184 18.864 19.000 0.080 0.000 0.835 94 A HN 0.580 nan 8.150 nan 0.000 0.445 95 H N -2.656 116.425 119.070 0.018 0.000 3.394 95 H HA 0.511 5.067 4.556 -0.001 0.000 0.256 95 H C -0.259 175.080 175.328 0.019 0.000 1.180 95 H CA 0.423 56.482 56.048 0.018 0.000 1.064 95 H CB 0.499 30.273 29.762 0.021 0.000 1.854 95 H HN 0.560 nan 8.280 nan 0.000 0.731 96 A N 0.941 123.798 122.820 0.062 0.000 2.430 96 A HA 0.748 5.068 4.320 -0.001 0.000 0.300 96 A C -0.732 176.861 177.584 0.014 0.000 1.124 96 A CA -0.749 51.310 52.037 0.037 0.000 0.766 96 A CB 2.355 21.391 19.000 0.060 0.000 1.328 96 A HN 0.276 nan 8.150 nan 0.000 0.424 97 R N 0.506 121.014 120.500 0.013 0.000 2.621 97 R HA 0.635 4.975 4.340 -0.001 0.000 0.284 97 R C -2.177 174.147 176.300 0.040 0.000 0.998 97 R CA -0.380 55.730 56.100 0.016 0.000 0.895 97 R CB 2.039 32.340 30.300 0.001 0.000 1.195 97 R HN 0.523 nan 8.270 nan 0.000 0.450 98 V N 4.311 124.254 119.914 0.048 0.000 2.417 98 V HA 0.446 4.566 4.120 -0.001 0.000 0.291 98 V C -0.398 175.742 176.094 0.077 0.000 1.024 98 V CA -0.542 61.801 62.300 0.072 0.000 0.861 98 V CB 1.619 33.477 31.823 0.058 0.000 0.985 98 V HN 0.809 nan 8.190 nan 0.000 0.436 99 Q N 1.489 121.350 119.800 0.102 0.000 2.495 99 Q HA 0.521 4.860 4.340 -0.001 0.000 0.287 99 Q C -0.808 175.275 176.000 0.139 0.000 1.078 99 Q CA -0.863 55.004 55.803 0.108 0.000 0.793 99 Q CB 2.571 31.373 28.738 0.107 0.000 1.459 99 Q HN 0.703 nan 8.270 nan 0.000 0.422 100 T N 0.717 115.350 114.554 0.132 0.000 2.899 100 T HA 0.463 4.813 4.350 -0.001 0.000 0.295 100 T C -0.112 174.703 174.700 0.191 0.000 1.033 100 T CA -0.364 61.826 62.100 0.151 0.000 1.084 100 T CB 0.079 69.015 68.868 0.114 0.000 0.979 100 T HN 0.731 nan 8.240 nan 0.000 0.532 101 C N 1.025 120.464 119.300 0.231 0.000 3.082 101 C HA 0.820 5.279 4.460 -0.001 0.000 0.324 101 C C -1.284 173.883 174.990 0.296 0.000 1.210 101 C CA -1.382 57.797 59.018 0.267 0.000 1.366 101 C CB -0.409 27.549 27.740 0.364 0.000 1.756 101 C HN 0.763 nan 8.230 nan 0.000 0.485 102 I N 2.420 123.139 120.570 0.248 0.000 2.433 102 I HA 0.398 4.568 4.170 -0.001 0.000 0.292 102 I C 0.180 176.438 176.117 0.236 0.000 1.001 102 I CA -0.410 61.031 61.300 0.236 0.000 1.119 102 I CB 0.979 39.051 38.000 0.119 0.000 1.289 102 I HN 0.770 nan 8.210 nan 0.000 0.438 103 N N 5.326 124.199 118.700 0.288 0.000 2.468 103 N HA 0.130 4.870 4.740 -0.001 0.000 0.265 103 N C 0.738 176.224 175.510 -0.040 0.000 1.199 103 N CA 0.188 53.261 53.050 0.039 0.000 0.928 103 N CB 1.018 39.576 38.487 0.118 0.000 1.059 103 N HN 0.677 nan 8.380 nan 0.000 0.467 104 L N 4.441 125.575 121.223 -0.148 0.000 2.056 104 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 104 L C 2.273 179.095 176.870 -0.079 0.000 1.078 104 L CA 1.022 55.797 54.840 -0.108 0.000 0.749 104 L CB -0.306 41.666 42.059 -0.145 0.000 0.901 104 L HN 0.694 nan 8.230 nan 0.000 0.433 105 I N -2.571 117.941 120.570 -0.097 0.000 2.617 105 I HA -0.120 4.050 4.170 -0.001 0.000 0.256 105 I C 2.157 178.256 176.117 -0.030 0.000 1.167 105 I CA 1.593 62.854 61.300 -0.065 0.000 1.469 105 I CB -0.315 37.638 38.000 -0.078 0.000 1.098 105 I HN 0.229 nan 8.210 nan 0.000 0.436 106 T N -4.281 110.267 114.554 -0.009 0.000 2.971 106 T HA 0.264 4.613 4.350 -0.001 0.000 0.252 106 T C 1.132 175.851 174.700 0.032 0.000 1.022 106 T CA 0.485 62.599 62.100 0.024 0.000 0.980 106 T CB 0.241 69.146 68.868 0.062 0.000 1.044 106 T HN 0.341 nan 8.240 nan 0.000 0.501 107 S N 0.095 115.816 115.700 0.035 0.000 2.981 107 S HA -0.190 4.279 4.470 -0.001 0.000 0.274 107 S C 0.229 174.854 174.600 0.041 0.000 1.297 107 S CA 1.103 59.324 58.200 0.035 0.000 1.266 107 S CB -1.406 61.805 63.200 0.017 0.000 1.542 107 S HN 0.846 nan 8.310 nan 0.000 0.674 108 Q N 2.161 121.999 119.800 0.062 0.000 2.311 108 Q HA 0.337 4.676 4.340 -0.001 0.000 0.272 108 Q C 0.018 175.991 176.000 -0.045 0.000 1.012 108 Q CA 0.741 56.541 55.803 -0.005 0.000 0.891 108 Q CB 0.453 29.217 28.738 0.042 0.000 1.201 108 Q HN 0.489 nan 8.270 nan 0.000 0.391 109 E N 2.740 122.835 120.200 -0.176 0.000 2.331 109 E HA 0.232 4.582 4.350 -0.001 0.000 0.272 109 E C -0.992 175.362 176.600 -0.410 0.000 1.036 109 E CA -0.088 56.234 56.400 -0.129 0.000 0.864 109 E CB 0.580 30.242 29.700 -0.063 0.000 1.035 109 E HN 0.593 nan 8.360 nan 0.000 0.408 110 Y N -0.315 120.076 120.300 0.151 0.000 2.669 110 Y HA 0.591 5.141 4.550 -0.001 0.000 0.335 110 Y C -0.278 175.709 175.900 0.146 0.000 1.116 110 Y CA -0.989 57.205 58.100 0.156 0.000 1.081 110 Y CB 1.807 40.371 38.460 0.174 0.000 1.297 110 Y HN 0.520 nan 8.280 nan 0.000 0.484 111 A N 0.738 123.777 122.820 0.365 0.000 2.350 111 A HA 0.769 5.088 4.320 -0.001 0.000 0.324 111 A C -1.797 175.986 177.584 0.331 0.000 1.118 111 A CA -0.754 51.458 52.037 0.292 0.000 0.783 111 A CB 1.561 20.707 19.000 0.244 0.000 1.236 111 A HN 0.550 nan 8.150 nan 0.000 0.457 112 V N 2.172 122.246 119.914 0.266 0.000 2.577 112 V HA 0.563 4.683 4.120 -0.001 0.000 0.303 112 V C -0.528 175.697 176.094 0.217 0.000 1.042 112 V CA -0.694 61.741 62.300 0.224 0.000 0.872 112 V CB 1.675 33.559 31.823 0.101 0.000 0.998 112 V HN 0.965 nan 8.190 nan 0.000 0.423 113 K N 6.535 127.112 120.400 0.294 0.000 2.248 113 K HA 0.600 4.919 4.320 -0.001 0.000 0.281 113 K C -0.983 175.679 176.600 0.103 0.000 1.054 113 K CA -0.313 56.110 56.287 0.227 0.000 0.903 113 K CB 0.915 33.637 32.500 0.370 0.000 1.077 113 K HN 0.718 nan 8.250 nan 0.000 0.474 114 I N 6.840 127.420 120.570 0.017 0.000 2.354 114 I HA 0.267 4.437 4.170 -0.001 0.000 0.286 114 I C -0.362 175.719 176.117 -0.059 0.000 1.007 114 I CA -0.776 60.448 61.300 -0.126 0.000 1.167 114 I CB 1.032 38.929 38.000 -0.172 0.000 1.320 114 I HN 0.455 nan 8.210 nan 0.000 0.458 115 I N 4.989 125.552 120.570 -0.011 0.000 2.359 115 I HA 0.367 4.536 4.170 -0.001 0.000 0.294 115 I C 0.003 176.154 176.117 0.056 0.000 0.987 115 I CA -0.626 60.727 61.300 0.088 0.000 1.225 115 I CB 1.347 39.479 38.000 0.220 0.000 1.366 115 I HN 0.512 nan 8.210 nan 0.000 0.466 116 E N 5.952 126.188 120.200 0.060 0.000 2.146 116 E HA 0.209 4.559 4.350 -0.001 0.000 0.282 116 E C -0.557 176.115 176.600 0.120 0.000 0.989 116 E CA -0.639 55.782 56.400 0.035 0.000 0.799 116 E CB 0.886 30.583 29.700 -0.004 0.000 1.088 116 E HN 0.337 nan 8.360 nan 0.000 0.397 117 K N 4.161 124.593 120.400 0.053 0.000 2.383 117 K HA 0.033 4.353 4.320 -0.001 0.000 0.286 117 K C 0.053 176.690 176.600 0.062 0.000 1.051 117 K CA -0.126 56.200 56.287 0.065 0.000 0.974 117 K CB 0.901 33.392 32.500 -0.014 0.000 0.968 117 K HN 0.413 nan 8.250 nan 0.000 0.475 118 Q N 1.285 121.125 119.800 0.066 0.000 2.123 118 Q HA 0.063 4.402 4.340 -0.001 0.000 0.196 118 Q C -1.188 174.828 176.000 0.027 0.000 0.958 118 Q CA 0.550 56.390 55.803 0.062 0.000 0.841 118 Q CB -1.440 27.258 28.738 -0.068 0.000 0.915 118 Q HN 0.645 nan 8.270 nan 0.000 0.455 119 P HA 0.744 nan 4.420 nan 0.000 0.287 119 P C -0.363 176.915 177.300 -0.036 0.000 1.290 119 P CA -0.510 62.580 63.100 -0.017 0.000 0.889 119 P CB 2.123 33.806 31.700 -0.028 0.000 1.190 120 G N -0.965 107.809 108.800 -0.043 0.000 2.435 120 G HA2 0.089 4.048 3.960 -0.001 0.000 0.296 120 G HA3 0.089 4.048 3.960 -0.001 0.000 0.296 120 G C 0.339 175.187 174.900 -0.087 0.000 1.240 120 G CA -0.465 44.596 45.100 -0.066 0.000 0.872 120 G HN 0.575 nan 8.290 nan 0.000 0.480 121 H N -0.425 118.628 119.070 -0.029 0.000 2.541 121 H HA -0.080 4.476 4.556 -0.001 0.000 0.289 121 H C 2.774 178.076 175.328 -0.044 0.000 1.054 121 H CA 1.227 57.255 56.048 -0.032 0.000 1.250 121 H CB -0.032 29.712 29.762 -0.029 0.000 1.369 121 H HN 0.171 nan 8.280 nan 0.000 0.578 122 I N 0.490 121.094 120.570 0.057 0.000 2.597 122 I HA -0.262 3.908 4.170 -0.001 0.000 0.262 122 I C 2.664 178.764 176.117 -0.029 0.000 1.194 122 I CA 0.910 62.223 61.300 0.022 0.000 1.437 122 I CB -0.943 37.082 38.000 0.040 0.000 1.096 122 I HN 0.385 nan 8.210 nan 0.000 0.451 123 R N 0.054 120.525 120.500 -0.047 0.000 2.081 123 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 123 R C 2.574 178.622 176.300 -0.420 0.000 1.131 123 R CA 1.896 57.878 56.100 -0.197 0.000 0.960 123 R CB -0.297 29.900 30.300 -0.171 0.000 0.856 123 R HN 0.530 nan 8.270 nan 0.000 0.436 124 S N 0.280 115.871 115.700 -0.181 0.000 2.368 124 S HA -0.089 4.381 4.470 -0.001 0.000 0.225 124 S C 1.808 176.380 174.600 -0.047 0.000 1.030 124 S CA 0.787 58.944 58.200 -0.071 0.000 0.999 124 S CB -0.177 63.038 63.200 0.024 0.000 0.844 124 S HN 0.292 nan 8.310 nan 0.000 0.459 125 R N 0.823 121.287 120.500 -0.060 0.000 2.094 125 R HA -0.078 4.261 4.340 -0.001 0.000 0.239 125 R C 2.298 178.542 176.300 -0.094 0.000 1.137 125 R CA 1.312 57.379 56.100 -0.054 0.000 0.943 125 R CB -1.192 29.085 30.300 -0.039 0.000 0.850 125 R HN 0.341 nan 8.270 nan 0.000 0.433 126 V N 0.825 120.617 119.914 -0.203 0.000 2.407 126 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 126 V C 2.266 178.263 176.094 -0.162 0.000 1.055 126 V CA 1.493 63.605 62.300 -0.313 0.000 1.049 126 V CB -0.612 30.733 31.823 -0.798 0.000 0.662 126 V HN 0.087 nan 8.190 nan 0.000 0.455 127 F N 0.692 120.460 119.950 -0.303 0.000 2.134 127 F HA -0.112 4.414 4.527 -0.001 0.000 0.299 127 F C 2.584 178.276 175.800 -0.180 0.000 1.097 127 F CA 1.749 59.612 58.000 -0.228 0.000 1.264 127 F CB -0.910 38.037 39.000 -0.089 0.000 1.001 127 F HN 0.071 nan 8.300 nan 0.000 0.479 128 R N 0.442 120.988 120.500 0.075 0.000 2.115 128 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 128 R C 2.142 178.437 176.300 -0.009 0.000 1.111 128 R CA 1.130 57.244 56.100 0.024 0.000 0.976 128 R CB -0.384 29.929 30.300 0.023 0.000 0.870 128 R HN 0.268 nan 8.270 nan 0.000 0.445 129 E N -0.561 119.614 120.200 -0.042 0.000 2.150 129 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 129 E C 1.505 178.063 176.600 -0.070 0.000 0.985 129 E CA 1.173 57.546 56.400 -0.046 0.000 0.814 129 E CB 0.276 29.937 29.700 -0.064 0.000 0.752 129 E HN 0.201 nan 8.360 nan 0.000 0.466 130 V N 0.775 120.576 119.914 -0.190 0.000 2.346 130 V HA -0.173 3.946 4.120 -0.001 0.000 0.244 130 V C 2.201 178.230 176.094 -0.109 0.000 1.037 130 V CA 1.557 63.692 62.300 -0.276 0.000 1.029 130 V CB -0.366 31.040 31.823 -0.695 0.000 0.663 130 V HN 0.243 nan 8.190 nan 0.000 0.454 131 E N -0.052 120.088 120.200 -0.100 0.000 2.013 131 E HA -0.245 4.104 4.350 -0.001 0.000 0.202 131 E C 1.338 177.998 176.600 0.100 0.000 1.018 131 E CA 1.581 57.972 56.400 -0.014 0.000 0.834 131 E CB -0.091 29.595 29.700 -0.023 0.000 0.770 131 E HN 0.449 nan 8.360 nan 0.000 0.459 132 M N 0.943 120.590 119.600 0.078 0.000 2.220 132 M HA 0.165 4.644 4.480 -0.001 0.000 0.343 132 M C 0.008 176.424 176.300 0.193 0.000 1.470 132 M CA 0.592 55.961 55.300 0.115 0.000 1.161 132 M CB 0.703 33.358 32.600 0.092 0.000 1.737 132 M HN 0.407 nan 8.290 nan 0.000 0.464 133 L N 3.635 125.007 121.223 0.247 0.000 1.784 133 L HA -0.230 4.110 4.340 -0.001 0.000 0.501 133 L C 0.791 177.814 176.870 0.254 0.000 0.733 133 L CA 0.579 55.623 54.840 0.340 0.000 3.043 133 L CB -1.256 40.957 42.059 0.257 0.000 0.822 133 L HN 0.744 nan 8.230 nan 0.000 0.721 134 Y N 1.662 122.011 120.300 0.080 0.000 2.097 134 Y HA -0.281 4.268 4.550 -0.001 0.000 0.282 134 Y C 2.327 178.264 175.900 0.060 0.000 1.152 134 Y CA 2.527 60.659 58.100 0.052 0.000 1.136 134 Y CB -0.153 38.307 38.460 0.000 0.000 0.975 134 Y HN 0.315 nan 8.280 nan 0.000 0.498 135 Q N -1.301 118.512 119.800 0.021 0.000 2.368 135 Q HA -0.187 4.152 4.340 -0.001 0.000 0.210 135 Q C 1.819 177.769 176.000 -0.083 0.000 0.982 135 Q CA 1.194 56.944 55.803 -0.087 0.000 0.884 135 Q CB -0.227 28.508 28.738 -0.005 0.000 0.933 135 Q HN 0.496 nan 8.270 nan 0.000 0.460 136 C N 0.790 120.090 119.300 0.000 0.000 2.906 136 C HA 0.148 4.608 4.460 -0.001 0.000 0.274 136 C C 0.706 175.810 174.990 0.191 0.000 1.257 136 C CA -0.647 58.408 59.018 0.063 0.000 1.695 136 C CB -0.471 27.189 27.740 -0.134 0.000 1.958 136 C HN 0.379 nan 8.230 nan 0.000 0.619 137 Q N 0.497 120.350 119.800 0.088 0.000 2.492 137 Q HA 0.357 4.697 4.340 -0.001 0.000 0.238 137 Q C 1.065 177.124 176.000 0.099 0.000 1.045 137 Q CA 1.223 57.069 55.803 0.071 0.000 0.934 137 Q CB 0.153 28.882 28.738 -0.015 0.000 1.276 137 Q HN 0.627 nan 8.270 nan 0.000 0.521 138 G N 1.232 110.048 108.800 0.026 0.000 2.203 138 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.231 138 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.231 138 G C -0.493 174.306 174.900 -0.169 0.000 1.058 138 G CA 0.423 45.517 45.100 -0.009 0.000 0.781 138 G HN 0.771 nan 8.290 nan 0.000 0.496 139 H N -1.474 117.361 119.070 -0.392 0.000 2.947 139 H HA 0.538 5.094 4.556 -0.001 0.000 0.354 139 H C 1.415 176.562 175.328 -0.302 0.000 1.085 139 H CA -0.256 55.446 56.048 -0.577 0.000 1.253 139 H CB 0.812 29.799 29.762 -1.293 0.000 1.757 139 H HN 0.152 nan 8.280 nan 0.000 0.523 140 R N 2.365 122.508 120.500 -0.595 0.000 2.241 140 R HA -0.051 4.289 4.340 -0.001 0.000 0.224 140 R C -0.290 175.946 176.300 -0.107 0.000 1.101 140 R CA 1.905 57.832 56.100 -0.288 0.000 0.995 140 R CB -0.217 29.912 30.300 -0.286 0.000 0.870 140 R HN 0.486 nan 8.270 nan 0.000 0.463 141 N N 0.058 118.807 118.700 0.081 0.000 2.214 141 N HA 0.143 4.882 4.740 -0.001 0.000 0.214 141 N C -1.273 174.330 175.510 0.155 0.000 1.132 141 N CA -0.238 52.903 53.050 0.152 0.000 0.856 141 N CB 1.485 40.080 38.487 0.180 0.000 1.020 141 N HN -0.090 nan 8.380 nan 0.000 0.509 142 V N 1.527 121.528 119.914 0.145 0.000 2.459 142 V HA 0.274 4.394 4.120 -0.001 0.000 0.295 142 V C -0.171 176.033 176.094 0.183 0.000 1.029 142 V CA -1.104 61.305 62.300 0.182 0.000 0.874 142 V CB 1.941 33.831 31.823 0.112 0.000 0.985 142 V HN 0.114 nan 8.190 nan 0.000 0.438 143 L N 4.027 125.382 121.223 0.219 0.000 2.499 143 L HA 0.205 4.544 4.340 -0.001 0.000 0.273 143 L C 0.486 177.496 176.870 0.233 0.000 1.195 143 L CA 0.810 55.745 54.840 0.159 0.000 0.882 143 L CB 0.334 42.419 42.059 0.044 0.000 1.133 143 L HN 0.809 nan 8.230 nan 0.000 0.483 144 E N 4.257 124.590 120.200 0.221 0.000 2.229 144 E HA 0.236 4.585 4.350 -0.001 0.000 0.283 144 E C -1.138 175.651 176.600 0.316 0.000 1.030 144 E CA -0.809 55.730 56.400 0.231 0.000 0.836 144 E CB 1.079 30.884 29.700 0.175 0.000 1.068 144 E HN 0.632 nan 8.360 nan 0.000 0.401 145 L N 5.188 126.563 121.223 0.253 0.000 2.312 145 L HA 0.285 4.625 4.340 -0.001 0.000 0.281 145 L C 0.047 176.964 176.870 0.079 0.000 1.070 145 L CA 0.363 55.279 54.840 0.126 0.000 0.805 145 L CB 0.978 43.080 42.059 0.070 0.000 1.174 145 L HN 0.771 nan 8.230 nan 0.000 0.434 146 I N 2.226 122.797 120.570 0.002 0.000 3.136 146 I HA 0.219 4.388 4.170 -0.001 0.000 0.262 146 I C 0.203 176.313 176.117 -0.012 0.000 1.132 146 I CA 0.243 61.555 61.300 0.021 0.000 1.450 146 I CB 0.340 38.346 38.000 0.010 0.000 1.315 146 I HN 0.804 nan 8.210 nan 0.000 0.460 147 E N -0.315 119.853 120.200 -0.054 0.000 2.439 147 E HA 0.297 4.647 4.350 -0.001 0.000 0.279 147 E C -1.571 174.997 176.600 -0.054 0.000 1.077 147 E CA -0.766 55.589 56.400 -0.075 0.000 0.849 147 E CB 2.173 31.788 29.700 -0.142 0.000 1.408 147 E HN -0.122 nan 8.360 nan 0.000 0.457 148 F N 1.403 121.136 119.950 -0.361 0.000 2.562 148 F HA 0.612 5.138 4.527 -0.001 0.000 0.319 148 F C -2.276 173.361 175.800 -0.271 0.000 1.154 148 F CA -1.356 56.520 58.000 -0.206 0.000 0.931 148 F CB 1.214 40.132 39.000 -0.136 0.000 1.198 148 F HN 0.445 nan 8.300 nan 0.000 0.444 149 F N 4.240 124.117 119.950 -0.122 0.000 2.467 149 F HA 0.424 4.951 4.527 -0.001 0.000 0.336 149 F C -0.114 175.597 175.800 -0.149 0.000 1.123 149 F CA -0.767 57.161 58.000 -0.120 0.000 0.964 149 F CB 1.846 40.967 39.000 0.201 0.000 1.136 149 F HN 0.513 nan 8.300 nan 0.000 0.447 150 E N 3.407 123.576 120.200 -0.052 0.000 2.145 150 E HA 0.395 4.745 4.350 -0.001 0.000 0.270 150 E C -0.977 175.639 176.600 0.026 0.000 0.906 150 E CA -0.322 56.088 56.400 0.017 0.000 0.761 150 E CB 1.084 30.846 29.700 0.103 0.000 1.116 150 E HN 0.743 nan 8.360 nan 0.000 0.408 151 E N 2.565 122.747 120.200 -0.031 0.000 2.450 151 E HA 0.278 4.627 4.350 -0.001 0.000 0.248 151 E C -0.736 175.784 176.600 -0.133 0.000 0.930 151 E CA -0.944 55.447 56.400 -0.015 0.000 0.854 151 E CB 1.151 30.903 29.700 0.087 0.000 1.355 151 E HN 0.474 nan 8.360 nan 0.000 0.402 152 E N 0.990 121.140 120.200 -0.084 0.000 2.343 152 E HA 0.041 4.391 4.350 -0.001 0.000 0.269 152 E C -0.614 175.910 176.600 -0.126 0.000 1.047 152 E CA 0.452 56.786 56.400 -0.110 0.000 0.874 152 E CB 0.612 30.277 29.700 -0.058 0.000 1.033 152 E HN 0.670 nan 8.360 nan 0.000 0.409 153 D N 0.968 121.277 120.400 -0.152 0.000 2.921 153 D HA -0.287 4.353 4.640 -0.001 0.000 0.202 153 D C -0.245 175.943 176.300 -0.187 0.000 1.082 153 D CA 1.521 55.440 54.000 -0.135 0.000 1.014 153 D CB -0.591 40.164 40.800 -0.074 0.000 1.120 153 D HN 0.375 nan 8.370 nan 0.000 0.416 154 R N -1.175 119.149 120.500 -0.293 0.000 2.643 154 R HA 0.627 4.966 4.340 -0.001 0.000 0.269 154 R C -1.376 174.617 176.300 -0.512 0.000 1.037 154 R CA -0.752 55.128 56.100 -0.368 0.000 0.894 154 R CB 1.147 31.227 30.300 -0.367 0.000 1.238 154 R HN -0.003 nan 8.270 nan 0.000 0.459 155 F N 1.653 121.464 119.950 -0.231 0.000 2.492 155 F HA 0.489 5.016 4.527 -0.001 0.000 0.327 155 F C -0.605 174.977 175.800 -0.362 0.000 1.079 155 F CA -0.649 57.294 58.000 -0.095 0.000 0.967 155 F CB 1.460 40.541 39.000 0.136 0.000 1.169 155 F HN 0.335 nan 8.300 nan 0.000 0.472 156 Y N 3.003 123.496 120.300 0.321 0.000 2.326 156 Y HA 0.551 5.101 4.550 -0.001 0.000 0.331 156 Y C -1.066 175.005 175.900 0.285 0.000 0.962 156 Y CA -0.929 57.251 58.100 0.134 0.000 1.167 156 Y CB 1.353 39.765 38.460 -0.080 0.000 1.148 156 Y HN 0.266 nan 8.280 nan 0.000 0.463 157 L N 4.748 126.119 121.223 0.246 0.000 2.294 157 L HA 0.506 4.845 4.340 -0.001 0.000 0.283 157 L C -0.597 176.129 176.870 -0.241 0.000 1.015 157 L CA -0.520 54.316 54.840 -0.007 0.000 0.831 157 L CB 1.303 43.270 42.059 -0.153 0.000 1.217 157 L HN 0.350 nan 8.230 nan 0.000 0.420 158 V N 4.187 123.971 119.914 -0.216 0.000 2.406 158 V HA 0.449 4.569 4.120 -0.001 0.000 0.272 158 V C -0.080 175.823 176.094 -0.319 0.000 1.043 158 V CA -0.279 61.916 62.300 -0.175 0.000 0.915 158 V CB 0.606 32.326 31.823 -0.172 0.000 0.988 158 V HN 0.377 nan 8.190 nan 0.000 0.466 159 F N 1.817 121.849 119.950 0.137 0.000 2.575 159 F HA 0.485 5.011 4.527 -0.001 0.000 0.330 159 F C 0.732 176.699 175.800 0.277 0.000 1.056 159 F CA -1.167 56.930 58.000 0.161 0.000 0.964 159 F CB 1.066 40.134 39.000 0.113 0.000 1.258 159 F HN 0.613 nan 8.300 nan 0.000 0.484 160 E N 0.734 121.216 120.200 0.470 0.000 2.437 160 E HA 0.053 4.403 4.350 -0.001 0.000 0.263 160 E C -0.851 175.896 176.600 0.245 0.000 1.030 160 E CA -0.686 55.931 56.400 0.362 0.000 0.934 160 E CB 0.719 30.553 29.700 0.223 0.000 0.943 160 E HN 0.387 nan 8.360 nan 0.000 0.444 161 K N 2.981 123.453 120.400 0.121 0.000 2.276 161 K HA 0.113 4.433 4.320 -0.001 0.000 0.283 161 K C -0.637 175.977 176.600 0.023 0.000 1.044 161 K CA -0.152 56.176 56.287 0.069 0.000 0.944 161 K CB 0.730 33.239 32.500 0.015 0.000 1.012 161 K HN 0.511 nan 8.250 nan 0.000 0.472 162 M N 5.764 125.376 119.600 0.020 0.000 2.131 162 M HA 0.236 4.716 4.480 -0.001 0.000 0.345 162 M C 0.228 176.529 176.300 0.002 0.000 1.060 162 M CA -0.050 55.243 55.300 -0.011 0.000 1.011 162 M CB 0.748 33.336 32.600 -0.019 0.000 1.328 162 M HN 0.623 nan 8.290 nan 0.000 0.396 163 R N 0.579 121.076 120.500 -0.005 0.000 2.303 163 R HA -0.082 4.258 4.340 -0.001 0.000 0.225 163 R C 1.798 178.136 176.300 0.062 0.000 1.114 163 R CA 1.268 57.383 56.100 0.025 0.000 1.007 163 R CB -0.175 30.139 30.300 0.024 0.000 0.861 163 R HN 0.821 nan 8.270 nan 0.000 0.471 164 G N 0.090 108.932 108.800 0.070 0.000 2.880 164 G HA2 0.233 4.193 3.960 -0.001 0.000 0.209 164 G HA3 0.233 4.193 3.960 -0.001 0.000 0.209 164 G C 0.752 175.786 174.900 0.224 0.000 1.157 164 G CA 0.230 45.444 45.100 0.190 0.000 0.779 164 G HN 0.503 nan 8.290 nan 0.000 0.539 165 G N -0.024 108.840 108.800 0.107 0.000 2.598 165 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.269 165 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.269 165 G C 0.389 175.333 174.900 0.072 0.000 1.289 165 G CA 0.171 45.324 45.100 0.088 0.000 0.926 165 G HN 1.169 nan 8.290 nan 0.000 0.567 166 S N -1.002 114.740 115.700 0.071 0.000 2.564 166 S HA 0.339 4.809 4.470 -0.001 0.000 0.278 166 S C 1.823 176.461 174.600 0.064 0.000 1.333 166 S CA 0.310 58.533 58.200 0.038 0.000 1.048 166 S CB 0.712 63.933 63.200 0.035 0.000 0.900 166 S HN 1.108 nan 8.310 nan 0.000 0.505 167 I N 4.437 124.980 120.570 -0.045 0.000 2.567 167 I HA -0.134 4.036 4.170 -0.001 0.000 0.257 167 I C 1.888 178.035 176.117 0.049 0.000 1.184 167 I CA 0.815 62.055 61.300 -0.100 0.000 1.451 167 I CB -0.118 37.777 38.000 -0.175 0.000 1.089 167 I HN 0.757 nan 8.210 nan 0.000 0.441 168 L N 0.880 122.110 121.223 0.011 0.000 2.043 168 L HA -0.267 4.073 4.340 -0.001 0.000 0.212 168 L C 2.716 179.478 176.870 -0.181 0.000 1.075 168 L CA 2.565 57.358 54.840 -0.078 0.000 0.752 168 L CB -0.847 41.178 42.059 -0.057 0.000 0.891 168 L HN 0.451 nan 8.230 nan 0.000 0.432 169 S N -2.639 113.073 115.700 0.021 0.000 2.461 169 S HA -0.145 4.325 4.470 -0.001 0.000 0.228 169 S C 1.925 176.602 174.600 0.128 0.000 1.005 169 S CA 0.607 58.858 58.200 0.085 0.000 0.942 169 S CB -0.928 62.362 63.200 0.150 0.000 0.776 169 S HN 0.648 nan 8.310 nan 0.000 0.514 170 H N 1.114 120.227 119.070 0.072 0.000 2.357 170 H HA 0.106 4.662 4.556 -0.001 0.000 0.301 170 H C 2.034 177.475 175.328 0.189 0.000 1.082 170 H CA 1.564 57.723 56.048 0.185 0.000 1.342 170 H CB -0.115 29.813 29.762 0.277 0.000 1.389 170 H HN 0.426 nan 8.280 nan 0.000 0.511 171 I N 0.700 121.433 120.570 0.272 0.000 2.208 171 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 171 I C 2.508 178.607 176.117 -0.030 0.000 1.097 171 I CA 1.109 62.452 61.300 0.072 0.000 1.363 171 I CB -0.347 37.691 38.000 0.064 0.000 1.051 171 I HN 0.303 nan 8.210 nan 0.000 0.413 172 H N 1.186 120.296 119.070 0.066 0.000 2.319 172 H HA -0.170 4.386 4.556 -0.001 0.000 0.299 172 H C 2.262 177.576 175.328 -0.023 0.000 1.092 172 H CA 1.422 57.483 56.048 0.022 0.000 1.302 172 H CB -0.457 29.326 29.762 0.035 0.000 1.373 172 H HN 0.266 nan 8.280 nan 0.000 0.497 173 K N 0.028 120.481 120.400 0.088 0.000 2.097 173 K HA -0.036 4.283 4.320 -0.001 0.000 0.205 173 K C 2.161 178.713 176.600 -0.081 0.000 1.050 173 K CA 0.890 57.177 56.287 0.001 0.000 0.938 173 K CB 0.318 32.804 32.500 -0.023 0.000 0.718 173 K HN 0.048 nan 8.250 nan 0.000 0.442 174 R N -0.721 119.670 120.500 -0.181 0.000 2.307 174 R HA 0.207 4.547 4.340 -0.001 0.000 0.200 174 R C 0.635 176.678 176.300 -0.429 0.000 0.893 174 R CA 0.086 55.969 56.100 -0.360 0.000 1.042 174 R CB 0.595 30.507 30.300 -0.646 0.000 1.059 174 R HN 0.024 nan 8.270 nan 0.000 0.530 175 R N -0.453 119.874 120.500 -0.289 0.000 1.680 175 R HA -0.206 4.133 4.340 -0.001 0.000 0.092 175 R C -0.168 176.024 176.300 -0.180 0.000 0.930 175 R CA 2.445 58.443 56.100 -0.170 0.000 1.943 175 R CB -1.378 28.860 30.300 -0.103 0.000 0.490 175 R HN 0.666 nan 8.270 nan 0.000 0.707 176 H N -3.823 115.015 119.070 -0.387 0.000 2.948 176 H HA 0.710 5.266 4.556 -0.001 0.000 0.315 176 H C -0.797 174.187 175.328 -0.572 0.000 1.360 176 H CA -0.884 54.923 56.048 -0.401 0.000 1.125 176 H CB 0.417 30.053 29.762 -0.210 0.000 1.844 176 H HN -0.053 nan 8.280 nan 0.000 0.529 177 F N 0.345 120.373 119.950 0.130 0.000 2.594 177 F HA 0.386 4.913 4.527 -0.001 0.000 0.335 177 F C 0.482 176.359 175.800 0.128 0.000 1.058 177 F CA -0.908 57.133 58.000 0.069 0.000 0.981 177 F CB 1.374 40.406 39.000 0.053 0.000 1.289 177 F HN 0.888 nan 8.300 nan 0.000 0.490 178 N N -0.360 118.504 118.700 0.273 0.000 2.364 178 N HA 0.138 4.878 4.740 -0.001 0.000 0.264 178 N C 0.209 175.831 175.510 0.186 0.000 1.263 178 N CA -0.386 52.774 53.050 0.184 0.000 0.959 178 N CB 0.253 38.814 38.487 0.123 0.000 1.204 178 N HN 0.659 nan 8.380 nan 0.000 0.550 179 E N -1.116 119.185 120.200 0.168 0.000 2.107 179 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 179 E C 1.349 177.977 176.600 0.048 0.000 0.982 179 E CA 0.529 57.089 56.400 0.267 0.000 0.809 179 E CB -0.135 29.776 29.700 0.352 0.000 0.756 179 E HN 0.333 nan 8.360 nan 0.000 0.459 180 L N 1.686 122.900 121.223 -0.015 0.000 1.994 180 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 180 L C 2.125 178.932 176.870 -0.104 0.000 1.071 180 L CA 1.704 56.479 54.840 -0.108 0.000 0.745 180 L CB -0.988 41.035 42.059 -0.060 0.000 0.892 180 L HN 0.100 nan 8.230 nan 0.000 0.431 181 E N -0.690 119.495 120.200 -0.024 0.000 2.049 181 E HA -0.277 4.073 4.350 -0.001 0.000 0.198 181 E C 2.168 178.722 176.600 -0.076 0.000 1.007 181 E CA 1.489 57.867 56.400 -0.038 0.000 0.809 181 E CB -0.242 29.485 29.700 0.045 0.000 0.749 181 E HN 0.506 nan 8.360 nan 0.000 0.450 182 A N 1.188 124.022 122.820 0.024 0.000 1.972 182 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 182 A C 2.311 179.929 177.584 0.058 0.000 1.169 182 A CA 1.932 54.028 52.037 0.098 0.000 0.635 182 A CB -0.591 18.600 19.000 0.319 0.000 0.810 182 A HN 0.350 nan 8.150 nan 0.000 0.446 183 S N -0.431 115.131 115.700 -0.229 0.000 2.383 183 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 183 S C 1.707 176.168 174.600 -0.231 0.000 1.026 183 S CA 1.318 59.196 58.200 -0.536 0.000 0.981 183 S CB -0.842 61.685 63.200 -1.121 0.000 0.818 183 S HN 0.242 nan 8.310 nan 0.000 0.472 184 V N 1.773 121.576 119.914 -0.184 0.000 2.427 184 V HA -0.101 4.018 4.120 -0.001 0.000 0.248 184 V C 2.649 178.692 176.094 -0.085 0.000 1.051 184 V CA 1.422 63.649 62.300 -0.122 0.000 1.048 184 V CB -0.771 30.986 31.823 -0.110 0.000 0.666 184 V HN 0.440 nan 8.190 nan 0.000 0.456 185 V N -0.253 119.606 119.914 -0.091 0.000 2.295 185 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 185 V C 2.445 178.525 176.094 -0.023 0.000 1.049 185 V CA 1.962 64.214 62.300 -0.079 0.000 1.024 185 V CB -0.463 31.283 31.823 -0.127 0.000 0.648 185 V HN 0.405 nan 8.190 nan 0.000 0.447 186 V N -0.231 119.699 119.914 0.027 0.000 2.392 186 V HA -0.354 3.766 4.120 -0.001 0.000 0.249 186 V C 2.417 178.540 176.094 0.048 0.000 1.059 186 V CA 2.432 64.778 62.300 0.076 0.000 1.051 186 V CB -0.665 31.280 31.823 0.202 0.000 0.658 186 V HN 0.644 nan 8.190 nan 0.000 0.455 187 Q N -0.333 119.477 119.800 0.016 0.000 2.046 187 Q HA -0.244 4.096 4.340 -0.001 0.000 0.200 187 Q C 1.997 178.007 176.000 0.017 0.000 0.975 187 Q CA 2.022 57.832 55.803 0.011 0.000 0.836 187 Q CB -0.110 28.614 28.738 -0.024 0.000 0.896 187 Q HN 0.613 nan 8.270 nan 0.000 0.428 188 D N -0.296 120.105 120.400 0.001 0.000 2.092 188 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 188 D C 1.950 178.270 176.300 0.034 0.000 0.994 188 D CA 1.464 55.472 54.000 0.014 0.000 0.828 188 D CB -0.223 40.569 40.800 -0.013 0.000 0.963 188 D HN 0.146 nan 8.370 nan 0.000 0.450 189 V N 1.102 121.026 119.914 0.017 0.000 2.358 189 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 189 V C 2.463 178.560 176.094 0.004 0.000 1.047 189 V CA 1.681 63.990 62.300 0.015 0.000 1.035 189 V CB -0.786 31.043 31.823 0.009 0.000 0.658 189 V HN 0.187 nan 8.190 nan 0.000 0.452 190 A N -0.349 122.481 122.820 0.018 0.000 1.933 190 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 190 A C 2.486 180.071 177.584 0.001 0.000 1.175 190 A CA 2.187 54.233 52.037 0.014 0.000 0.628 190 A CB -0.643 18.384 19.000 0.045 0.000 0.814 190 A HN 0.503 nan 8.150 nan 0.000 0.444 191 S N -0.103 115.617 115.700 0.034 0.000 2.356 191 S HA -0.062 4.408 4.470 -0.001 0.000 0.223 191 S C 2.351 176.895 174.600 -0.093 0.000 1.032 191 S CA 1.227 59.468 58.200 0.069 0.000 1.005 191 S CB -0.521 62.801 63.200 0.204 0.000 0.867 191 S HN 0.813 nan 8.310 nan 0.000 0.449 192 A N 1.662 124.409 122.820 -0.121 0.000 1.883 192 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 192 A C 2.145 179.589 177.584 -0.233 0.000 1.186 192 A CA 1.374 53.228 52.037 -0.304 0.000 0.624 192 A CB -0.877 18.073 19.000 -0.084 0.000 0.822 192 A HN 0.452 nan 8.150 nan 0.000 0.444 193 L N -0.690 120.410 121.223 -0.204 0.000 2.017 193 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 193 L C 2.498 179.058 176.870 -0.517 0.000 1.073 193 L CA 1.796 56.382 54.840 -0.423 0.000 0.745 193 L CB -0.752 41.077 42.059 -0.384 0.000 0.894 193 L HN 0.423 nan 8.230 nan 0.000 0.432 194 D N -0.018 120.241 120.400 -0.235 0.000 2.133 194 D HA -0.277 4.363 4.640 -0.001 0.000 0.195 194 D C 1.998 178.267 176.300 -0.052 0.000 0.997 194 D CA 1.324 55.269 54.000 -0.091 0.000 0.840 194 D CB -0.091 40.711 40.800 0.003 0.000 0.947 194 D HN 0.230 nan 8.370 nan 0.000 0.452 195 F N 0.777 120.575 119.950 -0.253 0.000 2.075 195 F HA -0.109 4.417 4.527 -0.001 0.000 0.297 195 F C 2.147 177.815 175.800 -0.220 0.000 1.113 195 F CA 1.358 59.206 58.000 -0.253 0.000 1.218 195 F CB -0.389 38.312 39.000 -0.499 0.000 0.984 195 F HN -0.035 nan 8.300 nan 0.000 0.472 196 L N -0.403 120.708 121.223 -0.187 0.000 2.012 196 L HA -0.300 4.039 4.340 -0.001 0.000 0.210 196 L C 2.528 179.334 176.870 -0.108 0.000 1.073 196 L CA 2.090 56.788 54.840 -0.235 0.000 0.748 196 L CB -1.307 40.635 42.059 -0.194 0.000 0.891 196 L HN 0.331 nan 8.230 nan 0.000 0.431 197 H N -0.790 118.202 119.070 -0.129 0.000 2.457 197 H HA -0.063 4.493 4.556 -0.001 0.000 0.294 197 H C 1.797 177.052 175.328 -0.122 0.000 1.064 197 H CA 0.553 56.544 56.048 -0.096 0.000 1.330 197 H CB 0.197 29.934 29.762 -0.041 0.000 1.395 197 H HN 0.359 nan 8.280 nan 0.000 0.541 198 N N 0.926 119.604 118.700 -0.037 0.000 2.459 198 N HA -0.071 4.669 4.740 -0.001 0.000 0.181 198 N C 0.779 176.192 175.510 -0.161 0.000 1.046 198 N CA 0.857 53.848 53.050 -0.098 0.000 0.904 198 N CB 0.151 38.572 38.487 -0.111 0.000 0.964 198 N HN 0.426 nan 8.380 nan 0.000 0.444 199 K N -0.097 120.171 120.400 -0.221 0.000 2.437 199 K HA 0.172 4.491 4.320 -0.001 0.000 0.205 199 K C 0.555 177.066 176.600 -0.149 0.000 1.026 199 K CA -0.033 56.118 56.287 -0.227 0.000 1.153 199 K CB 0.505 32.800 32.500 -0.342 0.000 0.863 199 K HN 0.048 nan 8.250 nan 0.000 0.502 200 G N 2.110 110.844 108.800 -0.110 0.000 2.225 200 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.267 200 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.267 200 G C 0.016 174.869 174.900 -0.078 0.000 1.024 200 G CA 0.246 45.291 45.100 -0.091 0.000 0.784 200 G HN 0.306 nan 8.290 nan 0.000 0.507 201 I N 0.376 120.908 120.570 -0.063 0.000 2.441 201 I HA 0.699 4.868 4.170 -0.001 0.000 0.295 201 I C 0.464 176.622 176.117 0.069 0.000 0.994 201 I CA -0.636 60.639 61.300 -0.041 0.000 1.144 201 I CB 2.054 39.988 38.000 -0.111 0.000 1.314 201 I HN 0.247 nan 8.210 nan 0.000 0.445 202 A N 3.827 126.685 122.820 0.064 0.000 2.355 202 A HA 0.413 4.732 4.320 -0.001 0.000 0.324 202 A C 0.380 178.072 177.584 0.179 0.000 1.117 202 A CA -0.448 51.682 52.037 0.155 0.000 0.785 202 A CB 0.915 19.944 19.000 0.047 0.000 1.254 202 A HN 0.859 nan 8.150 nan 0.000 0.453 203 H N 1.108 120.291 119.070 0.189 0.000 2.284 203 H HA -0.035 4.521 4.556 -0.001 0.000 0.304 203 H C 0.842 176.262 175.328 0.154 0.000 1.069 203 H CA 2.291 58.462 56.048 0.205 0.000 1.327 203 H CB 0.110 29.997 29.762 0.208 0.000 1.387 203 H HN 0.884 nan 8.280 nan 0.000 0.498 204 R N -0.979 119.743 120.500 0.371 0.000 3.746 204 R HA -0.200 4.140 4.340 -0.001 0.000 0.465 204 R C -0.243 176.204 176.300 0.246 0.000 0.725 204 R CA 1.479 57.717 56.100 0.230 0.000 1.545 204 R CB -1.674 28.706 30.300 0.134 0.000 2.197 204 R HN 0.392 nan 8.270 nan 0.000 0.438 205 D N 0.328 120.993 120.400 0.443 0.000 2.940 205 D HA 0.188 4.828 4.640 -0.001 0.000 0.366 205 D C -1.093 175.203 176.300 -0.006 0.000 1.446 205 D CA -0.403 53.740 54.000 0.239 0.000 0.780 205 D CB 0.397 41.337 40.800 0.232 0.000 1.206 205 D HN 0.042 nan 8.370 nan 0.000 0.454 206 L N 2.274 123.299 121.223 -0.330 0.000 2.433 206 L HA 0.329 4.668 4.340 -0.001 0.000 0.275 206 L C -0.072 176.695 176.870 -0.172 0.000 1.128 206 L CA 0.697 55.194 54.840 -0.572 0.000 0.875 206 L CB -0.176 41.630 42.059 -0.422 0.000 1.171 206 L HN 0.189 nan 8.230 nan 0.000 0.463 207 K N 3.433 123.759 120.400 -0.123 0.000 2.548 207 K HA 0.552 4.872 4.320 -0.001 0.000 0.282 207 K C -2.759 173.830 176.600 -0.018 0.000 1.006 207 K CA -1.666 54.606 56.287 -0.026 0.000 0.892 207 K CB 1.002 33.513 32.500 0.019 0.000 1.499 207 K HN 0.018 nan 8.250 nan 0.000 0.433 208 P HA -0.218 nan 4.420 nan 0.000 0.218 208 P C 0.624 177.923 177.300 -0.002 0.000 1.148 208 P CA 1.298 64.397 63.100 -0.001 0.000 0.822 208 P CB 0.090 31.797 31.700 0.012 0.000 0.784 209 E N -0.995 119.213 120.200 0.012 0.000 2.338 209 E HA -0.130 4.219 4.350 -0.001 0.000 0.197 209 E C 0.957 177.557 176.600 0.001 0.000 1.007 209 E CA 0.886 57.295 56.400 0.015 0.000 0.849 209 E CB -1.051 28.668 29.700 0.031 0.000 0.774 209 E HN 0.316 nan 8.360 nan 0.000 0.506 210 N N 0.487 119.188 118.700 0.001 0.000 2.336 210 N HA 0.170 4.910 4.740 -0.001 0.000 0.189 210 N C -0.023 175.488 175.510 0.002 0.000 1.113 210 N CA 0.193 53.248 53.050 0.010 0.000 0.858 210 N CB 0.617 39.135 38.487 0.052 0.000 0.970 210 N HN 0.221 nan 8.380 nan 0.000 0.471 211 I N 1.586 122.145 120.570 -0.018 0.000 2.354 211 I HA 0.197 4.367 4.170 -0.001 0.000 0.286 211 I C -0.916 175.169 176.117 -0.054 0.000 1.007 211 I CA -0.718 60.565 61.300 -0.029 0.000 1.167 211 I CB 1.370 39.345 38.000 -0.042 0.000 1.320 211 I HN -0.315 nan 8.210 nan 0.000 0.458 212 L N 6.300 127.491 121.223 -0.054 0.000 2.322 212 L HA 0.460 4.800 4.340 -0.001 0.000 0.279 212 L C -0.333 176.482 176.870 -0.092 0.000 1.036 212 L CA -0.521 54.281 54.840 -0.064 0.000 0.807 212 L CB 1.424 43.449 42.059 -0.056 0.000 1.226 212 L HN 0.593 nan 8.230 nan 0.000 0.433 213 C N 1.558 120.790 119.300 -0.113 0.000 2.358 213 C HA 0.256 4.715 4.460 -0.001 0.000 0.342 213 C C 1.927 176.855 174.990 -0.104 0.000 1.234 213 C CA -0.719 58.210 59.018 -0.149 0.000 1.969 213 C CB 1.033 28.606 27.740 -0.278 0.000 2.346 213 C HN 0.969 nan 8.230 nan 0.000 0.525 214 E N 0.671 120.764 120.200 -0.177 0.000 2.150 214 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 214 E C 0.208 176.578 176.600 -0.383 0.000 0.985 214 E CA 1.118 57.322 56.400 -0.327 0.000 0.814 214 E CB 0.174 29.561 29.700 -0.521 0.000 0.752 214 E HN 0.715 nan 8.360 nan 0.000 0.466 215 H N -1.290 117.805 119.070 0.043 0.000 2.524 215 H HA 0.174 4.730 4.556 -0.001 0.000 0.353 215 H C -1.918 173.511 175.328 0.169 0.000 1.136 215 H CA -2.325 53.769 56.048 0.076 0.000 1.193 215 H CB 1.731 31.528 29.762 0.058 0.000 1.558 215 H HN 0.033 nan 8.280 nan 0.000 0.515 216 P HA -0.032 nan 4.420 nan 0.000 0.245 216 P C 0.344 177.689 177.300 0.076 0.000 1.206 216 P CA 0.640 63.826 63.100 0.143 0.000 0.781 216 P CB 0.346 32.085 31.700 0.065 0.000 0.994 217 N N -1.080 117.708 118.700 0.147 0.000 2.238 217 N HA 0.131 4.870 4.740 -0.001 0.000 0.235 217 N C -0.113 175.460 175.510 0.104 0.000 1.209 217 N CA -0.360 52.738 53.050 0.079 0.000 0.879 217 N CB 0.273 38.779 38.487 0.030 0.000 1.136 217 N HN 0.112 nan 8.380 nan 0.000 0.517 218 Q N -0.640 119.279 119.800 0.199 0.000 2.503 218 Q HA 0.218 4.558 4.340 -0.001 0.000 0.268 218 Q C -1.198 174.903 176.000 0.167 0.000 0.982 218 Q CA -0.500 55.384 55.803 0.136 0.000 0.907 218 Q CB 1.916 30.665 28.738 0.018 0.000 1.467 218 Q HN -0.096 nan 8.270 nan 0.000 0.394 219 V N 1.971 121.910 119.914 0.042 0.000 2.951 219 V HA 0.093 4.212 4.120 -0.001 0.000 0.255 219 V C 0.162 176.141 176.094 -0.191 0.000 1.088 219 V CA 1.815 64.019 62.300 -0.159 0.000 1.109 219 V CB 0.472 32.047 31.823 -0.415 0.000 0.724 219 V HN 0.705 nan 8.190 nan 0.000 0.471 220 S N -0.466 115.191 115.700 -0.072 0.000 2.632 220 S HA 0.726 5.196 4.470 -0.001 0.000 0.289 220 S C -3.091 171.555 174.600 0.077 0.000 1.115 220 S CA -1.598 56.574 58.200 -0.047 0.000 0.889 220 S CB 1.899 65.057 63.200 -0.070 0.000 1.116 220 S HN 0.072 nan 8.310 nan 0.000 0.486 221 P HA 0.434 nan 4.420 nan 0.000 0.274 221 P C -0.508 176.748 177.300 -0.073 0.000 1.237 221 P CA -0.584 62.497 63.100 -0.032 0.000 0.793 221 P CB 0.596 32.275 31.700 -0.035 0.000 0.977 222 V N -1.708 118.164 119.914 -0.070 0.000 3.046 222 V HA 0.730 4.850 4.120 -0.001 0.000 0.316 222 V C -0.729 175.347 176.094 -0.031 0.000 1.104 222 V CA -0.947 61.309 62.300 -0.073 0.000 1.006 222 V CB 2.118 33.888 31.823 -0.089 0.000 1.058 222 V HN 0.335 nan 8.190 nan 0.000 0.440 223 K N 2.515 122.904 120.400 -0.018 0.000 2.468 223 K HA 0.644 4.964 4.320 -0.001 0.000 0.252 223 K C -0.793 175.839 176.600 0.053 0.000 0.932 223 K CA -0.637 55.669 56.287 0.031 0.000 0.794 223 K CB 2.472 34.989 32.500 0.028 0.000 1.241 223 K HN 0.953 nan 8.250 nan 0.000 0.428 224 I N -0.698 119.952 120.570 0.134 0.000 2.612 224 I HA 0.668 4.838 4.170 -0.001 0.000 0.295 224 I C 0.002 176.231 176.117 0.186 0.000 1.011 224 I CA -0.481 60.938 61.300 0.199 0.000 1.326 224 I CB 0.971 39.173 38.000 0.336 0.000 1.427 224 I HN 0.787 nan 8.210 nan 0.000 0.537 225 C N 1.537 120.824 119.300 -0.022 0.000 3.332 225 C HA 0.577 5.036 4.460 -0.001 0.000 0.329 225 C C -0.015 174.612 174.990 -0.605 0.000 1.434 225 C CA -0.439 58.276 59.018 -0.505 0.000 1.314 225 C CB 1.192 28.703 27.740 -0.382 0.000 1.664 225 C HN 1.027 nan 8.230 nan 0.000 0.457 226 D N -0.152 119.740 120.400 -0.847 0.000 2.981 226 D HA -0.128 4.512 4.640 -0.001 0.000 0.223 226 D C -0.105 175.865 176.300 -0.551 0.000 1.151 226 D CA 1.452 55.144 54.000 -0.512 0.000 0.827 226 D CB -1.273 39.401 40.800 -0.211 0.000 1.101 226 D HN 0.681 nan 8.370 nan 0.000 0.426 227 F N -0.537 119.178 119.950 -0.393 0.000 2.373 227 F HA 0.617 5.144 4.527 -0.001 0.000 0.302 227 F C 1.757 177.375 175.800 -0.303 0.000 1.247 227 F CA -0.036 57.530 58.000 -0.723 0.000 1.169 227 F CB -0.233 38.417 39.000 -0.583 0.000 1.309 227 F HN 0.166 nan 8.300 nan 0.000 0.537 253 S N 0.461 116.196 115.700 0.059 0.000 2.527 253 S HA 0.245 4.715 4.470 -0.001 0.000 0.222 253 S C 2.613 177.268 174.600 0.093 0.000 0.985 253 S CA 0.914 59.178 58.200 0.107 0.000 0.921 253 S CB 0.327 63.532 63.200 0.008 0.000 0.772 253 S HN 0.765 nan 8.310 nan 0.000 0.529 254 A N 2.587 125.399 122.820 -0.013 0.000 1.903 254 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 254 A C 1.923 179.430 177.584 -0.129 0.000 1.191 254 A CA 1.722 53.706 52.037 -0.088 0.000 0.638 254 A CB -0.632 18.315 19.000 -0.087 0.000 0.823 254 A HN 0.605 nan 8.150 nan 0.000 0.451 255 E N -1.626 118.436 120.200 -0.230 0.000 2.265 255 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 255 E C 1.158 177.432 176.600 -0.543 0.000 0.996 255 E CA 1.400 57.526 56.400 -0.457 0.000 0.832 255 E CB -0.288 29.003 29.700 -0.682 0.000 0.756 255 E HN 0.919 nan 8.360 nan 0.000 0.491 256 Y N -0.265 120.000 120.300 -0.057 0.000 2.449 256 Y HA 0.235 4.784 4.550 -0.001 0.000 0.254 256 Y C 0.957 176.820 175.900 -0.061 0.000 1.140 256 Y CA -0.341 57.728 58.100 -0.051 0.000 1.272 256 Y CB 0.116 38.549 38.460 -0.045 0.000 1.114 256 Y HN -0.108 nan 8.280 nan 0.000 0.525 257 M N 0.968 120.578 119.600 0.016 0.000 2.228 257 M HA 0.340 4.820 4.480 -0.001 0.000 0.351 257 M C 0.510 176.791 176.300 -0.031 0.000 1.233 257 M CA -0.306 54.974 55.300 -0.032 0.000 1.129 257 M CB 0.681 33.209 32.600 -0.120 0.000 1.604 257 M HN 0.201 nan 8.290 nan 0.000 0.457 258 A N 4.787 127.597 122.820 -0.017 0.000 2.332 258 A HA 0.374 4.693 4.320 -0.001 0.000 0.258 258 A C -1.752 175.822 177.584 -0.016 0.000 1.087 258 A CA -1.395 50.635 52.037 -0.011 0.000 0.802 258 A CB -0.287 18.713 19.000 0.000 0.000 1.042 258 A HN 0.618 nan 8.150 nan 0.000 0.489 259 P HA -0.256 nan 4.420 nan 0.000 0.216 259 P C 1.349 178.655 177.300 0.009 0.000 1.157 259 P CA 1.926 65.024 63.100 -0.004 0.000 0.880 259 P CB 0.024 31.723 31.700 -0.003 0.000 0.791 260 E N -0.337 119.871 120.200 0.013 0.000 2.204 260 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 260 E C 1.844 178.474 176.600 0.050 0.000 0.990 260 E CA 1.301 57.717 56.400 0.027 0.000 0.821 260 E CB -1.273 28.438 29.700 0.018 0.000 0.750 260 E HN 0.114 nan 8.360 nan 0.000 0.477 261 V N 1.821 121.758 119.914 0.038 0.000 2.379 261 V HA -0.170 3.950 4.120 -0.001 0.000 0.245 261 V C 2.612 178.745 176.094 0.066 0.000 1.044 261 V CA 1.425 63.762 62.300 0.061 0.000 1.036 261 V CB -0.081 31.739 31.823 -0.004 0.000 0.664 261 V HN 0.301 nan 8.190 nan 0.000 0.453 262 V N -0.497 119.413 119.914 -0.006 0.000 2.453 262 V HA -0.154 3.966 4.120 -0.001 0.000 0.247 262 V C 2.487 178.632 176.094 0.086 0.000 1.048 262 V CA 2.092 64.390 62.300 -0.004 0.000 1.049 262 V CB -0.244 31.550 31.823 -0.047 0.000 0.672 262 V HN 0.535 nan 8.190 nan 0.000 0.457 263 E N 1.221 121.464 120.200 0.072 0.000 2.058 263 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 263 E C 1.916 178.580 176.600 0.106 0.000 0.997 263 E CA 1.744 58.191 56.400 0.078 0.000 0.801 263 E CB -0.571 29.165 29.700 0.060 0.000 0.746 263 E HN 0.717 nan 8.360 nan 0.000 0.450 264 A N -1.202 121.700 122.820 0.136 0.000 2.268 264 A HA 0.052 4.372 4.320 -0.001 0.000 0.221 264 A C 0.993 178.684 177.584 0.178 0.000 1.287 264 A CA 0.075 52.189 52.037 0.129 0.000 0.902 264 A CB -0.673 18.397 19.000 0.117 0.000 0.877 264 A HN 0.229 nan 8.150 nan 0.000 0.487 265 F N -1.698 118.242 119.950 -0.017 0.000 2.925 265 F HA 0.202 4.728 4.527 -0.001 0.000 0.355 265 F C 1.208 176.990 175.800 -0.029 0.000 1.073 265 F CA 0.087 58.075 58.000 -0.021 0.000 1.127 265 F CB 0.527 39.519 39.000 -0.014 0.000 1.123 265 F HN 0.208 nan 8.300 nan 0.000 0.551 266 S N 0.413 116.185 115.700 0.120 0.000 2.592 266 S HA 0.062 4.532 4.470 -0.001 0.000 0.271 266 S C 1.277 175.861 174.600 -0.027 0.000 1.326 266 S CA -0.251 57.978 58.200 0.048 0.000 1.024 266 S CB 1.051 64.274 63.200 0.038 0.000 0.921 266 S HN 0.394 nan 8.310 nan 0.000 0.527 267 E N 1.665 121.838 120.200 -0.044 0.000 2.153 267 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 267 E C 1.554 178.053 176.600 -0.168 0.000 0.988 267 E CA 1.446 57.792 56.400 -0.090 0.000 0.811 267 E CB 0.013 29.671 29.700 -0.070 0.000 0.746 267 E HN 0.699 nan 8.360 nan 0.000 0.466 268 E N 0.384 120.472 120.200 -0.186 0.000 2.158 268 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 268 E C 1.840 178.164 176.600 -0.461 0.000 0.982 268 E CA 0.902 57.062 56.400 -0.401 0.000 0.823 268 E CB -0.096 29.457 29.700 -0.245 0.000 0.766 268 E HN 0.248 nan 8.360 nan 0.000 0.468 269 A N 0.753 123.479 122.820 -0.158 0.000 1.972 269 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 269 A C 2.253 179.782 177.584 -0.092 0.000 1.169 269 A CA 1.939 53.947 52.037 -0.048 0.000 0.635 269 A CB -0.600 18.404 19.000 0.007 0.000 0.810 269 A HN 0.334 nan 8.150 nan 0.000 0.446 270 S N -0.559 115.053 115.700 -0.147 0.000 2.458 270 S HA 0.055 4.524 4.470 -0.001 0.000 0.223 270 S C 1.802 176.301 174.600 -0.169 0.000 1.019 270 S CA 0.789 58.906 58.200 -0.139 0.000 0.937 270 S CB -0.607 62.512 63.200 -0.135 0.000 0.788 270 S HN 0.439 nan 8.310 nan 0.000 0.511 271 I N 0.828 121.249 120.570 -0.247 0.000 2.127 271 I HA -0.209 3.961 4.170 -0.001 0.000 0.241 271 I C 2.392 178.419 176.117 -0.150 0.000 1.075 271 I CA 1.801 62.947 61.300 -0.256 0.000 1.334 271 I CB -0.530 37.241 38.000 -0.381 0.000 1.040 271 I HN 0.280 nan 8.210 nan 0.000 0.405 272 Y N 0.693 120.958 120.300 -0.059 0.000 2.224 272 Y HA -0.273 4.276 4.550 -0.001 0.000 0.289 272 Y C 2.455 178.310 175.900 -0.076 0.000 1.146 272 Y CA 0.833 58.902 58.100 -0.053 0.000 1.182 272 Y CB -0.482 37.959 38.460 -0.033 0.000 0.983 272 Y HN 0.393 nan 8.280 nan 0.000 0.524 273 D N 0.860 121.288 120.400 0.047 0.000 2.371 273 D HA -0.139 4.500 4.640 -0.001 0.000 0.221 273 D C 1.368 177.622 176.300 -0.076 0.000 0.986 273 D CA 0.791 54.782 54.000 -0.014 0.000 0.899 273 D CB -0.081 40.699 40.800 -0.033 0.000 0.902 273 D HN 0.288 nan 8.370 nan 0.000 0.530 274 K N 0.110 120.416 120.400 -0.157 0.000 2.305 274 K HA 0.122 4.442 4.320 -0.001 0.000 0.199 274 K C 2.250 178.700 176.600 -0.250 0.000 1.047 274 K CA 0.138 56.194 56.287 -0.384 0.000 0.976 274 K CB 0.270 32.326 32.500 -0.741 0.000 0.765 274 K HN -0.011 nan 8.250 nan 0.000 0.474 275 R N 0.087 120.556 120.500 -0.052 0.000 2.280 275 R HA -0.065 4.274 4.340 -0.001 0.000 0.207 275 R C 2.275 178.644 176.300 0.114 0.000 1.043 275 R CA 1.061 57.204 56.100 0.071 0.000 1.006 275 R CB -0.540 29.828 30.300 0.113 0.000 0.885 275 R HN 0.434 nan 8.270 nan 0.000 0.467 276 C N 0.058 119.399 119.300 0.068 0.000 2.409 276 C HA -0.062 4.397 4.460 -0.001 0.000 0.284 276 C C 1.692 176.784 174.990 0.170 0.000 1.354 276 C CA 0.305 59.371 59.018 0.080 0.000 1.787 276 C CB -0.531 27.216 27.740 0.012 0.000 1.900 276 C HN 0.296 nan 8.230 nan 0.000 0.520 277 D N 1.263 121.778 120.400 0.191 0.000 2.149 277 D HA -0.014 4.625 4.640 -0.001 0.000 0.201 277 D C 2.274 178.695 176.300 0.202 0.000 0.972 277 D CA 0.924 55.054 54.000 0.217 0.000 0.835 277 D CB -0.255 40.736 40.800 0.318 0.000 0.966 277 D HN 0.356 nan 8.370 nan 0.000 0.476 278 L N 0.331 121.687 121.223 0.221 0.000 2.131 278 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 278 L C 2.225 179.203 176.870 0.181 0.000 1.092 278 L CA 0.998 55.945 54.840 0.178 0.000 0.759 278 L CB -1.276 40.888 42.059 0.175 0.000 0.903 278 L HN 0.351 nan 8.230 nan 0.000 0.435 279 W N 0.940 122.264 121.300 0.040 0.000 2.381 279 W HA -0.182 4.477 4.660 -0.001 0.000 0.301 279 W C 2.390 178.923 176.519 0.023 0.000 1.205 279 W CA 1.557 58.915 57.345 0.022 0.000 1.285 279 W CB -0.256 29.208 29.460 0.006 0.000 1.133 279 W HN 0.129 nan 8.180 nan 0.000 0.521 280 S N 1.471 117.371 115.700 0.333 0.000 2.359 280 S HA -0.250 4.219 4.470 -0.001 0.000 0.224 280 S C 1.751 176.383 174.600 0.053 0.000 1.035 280 S CA 1.689 60.002 58.200 0.189 0.000 1.018 280 S CB -0.929 62.358 63.200 0.146 0.000 0.876 280 S HN 0.261 nan 8.310 nan 0.000 0.448 281 L N 2.078 123.330 121.223 0.049 0.000 2.079 281 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 281 L C 2.213 179.068 176.870 -0.026 0.000 1.081 281 L CA 1.974 56.825 54.840 0.019 0.000 0.752 281 L CB -1.348 40.734 42.059 0.039 0.000 0.896 281 L HN 0.302 nan 8.230 nan 0.000 0.433 282 G N -1.158 107.587 108.800 -0.091 0.000 2.421 282 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 282 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 282 G C 1.530 176.312 174.900 -0.198 0.000 1.171 282 G CA 1.119 46.103 45.100 -0.193 0.000 0.775 282 G HN 0.330 nan 8.290 nan 0.000 0.543 283 V N 1.122 120.896 119.914 -0.233 0.000 2.343 283 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 283 V C 2.788 178.883 176.094 0.002 0.000 1.051 283 V CA 1.609 63.822 62.300 -0.145 0.000 1.036 283 V CB -0.421 31.371 31.823 -0.052 0.000 0.654 283 V HN 0.385 nan 8.190 nan 0.000 0.451 284 I N -0.577 120.002 120.570 0.017 0.000 2.226 284 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 284 I C 2.372 178.534 176.117 0.074 0.000 1.100 284 I CA 1.266 62.597 61.300 0.051 0.000 1.374 284 I CB -0.344 37.675 38.000 0.031 0.000 1.057 284 I HN 0.307 nan 8.210 nan 0.000 0.413 285 L N 0.082 121.337 121.223 0.052 0.000 2.046 285 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 285 L C 2.423 179.357 176.870 0.107 0.000 1.077 285 L CA 1.915 56.790 54.840 0.059 0.000 0.747 285 L CB -1.115 40.941 42.059 -0.006 0.000 0.896 285 L HN 0.226 nan 8.230 nan 0.000 0.432 286 Y N -0.006 120.297 120.300 0.005 0.000 2.151 286 Y HA -0.286 4.264 4.550 -0.001 0.000 0.284 286 Y C 2.380 178.321 175.900 0.068 0.000 1.166 286 Y CA 2.314 60.485 58.100 0.117 0.000 1.163 286 Y CB -0.236 38.179 38.460 -0.075 0.000 0.974 286 Y HN 0.253 nan 8.280 nan 0.000 0.511 287 I N -0.651 120.061 120.570 0.237 0.000 2.252 287 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 287 I C 2.240 178.407 176.117 0.084 0.000 1.102 287 I CA 1.085 62.466 61.300 0.135 0.000 1.385 287 I CB -0.448 37.639 38.000 0.146 0.000 1.064 287 I HN 0.199 nan 8.210 nan 0.000 0.414 288 L N 0.153 121.458 121.223 0.136 0.000 2.079 288 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 288 L C 2.386 179.356 176.870 0.166 0.000 1.081 288 L CA 1.401 56.392 54.840 0.253 0.000 0.752 288 L CB -0.512 41.686 42.059 0.231 0.000 0.896 288 L HN 0.302 nan 8.230 nan 0.000 0.433 289 L N -1.265 119.925 121.223 -0.054 0.000 2.307 289 L HA -0.040 4.299 4.340 -0.001 0.000 0.211 289 L C 2.529 178.997 176.870 -0.669 0.000 1.099 289 L CA 1.089 55.755 54.840 -0.290 0.000 0.816 289 L CB -0.188 41.622 42.059 -0.414 0.000 0.952 289 L HN 0.335 nan 8.230 nan 0.000 0.455 290 S N -1.751 113.513 115.700 -0.726 0.000 2.564 290 S HA 0.274 4.744 4.470 -0.001 0.000 0.231 290 S C 1.462 175.771 174.600 -0.485 0.000 1.067 290 S CA 0.532 58.168 58.200 -0.940 0.000 0.908 290 S CB 1.135 63.581 63.200 -1.257 0.000 0.809 290 S HN 0.372 nan 8.310 nan 0.000 0.491 291 G N 0.531 109.190 108.800 -0.235 0.000 2.179 291 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.220 291 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.220 291 G C -0.150 174.862 174.900 0.187 0.000 0.990 291 G CA 0.142 45.275 45.100 0.054 0.000 0.646 291 G HN 1.189 nan 8.290 nan 0.000 0.517 292 Y N -2.074 118.343 120.300 0.195 0.000 2.625 292 Y HA 0.811 5.360 4.550 -0.001 0.000 0.338 292 Y C -3.007 173.076 175.900 0.306 0.000 1.123 292 Y CA -3.076 55.154 58.100 0.218 0.000 1.046 292 Y CB 0.585 39.160 38.460 0.192 0.000 1.299 292 Y HN 0.048 nan 8.280 nan 0.000 0.464 293 P HA 0.238 nan 4.420 nan 0.000 0.277 293 P C -2.181 175.044 177.300 -0.125 0.000 1.240 293 P CA -1.823 61.353 63.100 0.127 0.000 0.798 293 P CB 1.023 32.795 31.700 0.120 0.000 0.979 294 P HA -0.025 nan 4.420 nan 0.000 0.221 294 P C -0.368 176.339 177.300 -0.988 0.000 1.150 294 P CA 1.261 63.522 63.100 -1.398 0.000 0.800 294 P CB 0.136 30.659 31.700 -1.962 0.000 0.787 295 F N -0.624 119.223 119.950 -0.171 0.000 2.518 295 F HA 0.427 4.953 4.527 -0.001 0.000 0.323 295 F C -0.097 175.700 175.800 -0.006 0.000 1.129 295 F CA -1.208 56.765 58.000 -0.045 0.000 0.920 295 F CB 2.174 41.185 39.000 0.019 0.000 1.160 295 F HN -0.437 nan 8.300 nan 0.000 0.440 296 V N 1.877 121.889 119.914 0.163 0.000 2.638 296 V HA 0.704 4.823 4.120 -0.001 0.000 0.306 296 V C 0.036 176.169 176.094 0.065 0.000 1.052 296 V CA -0.973 61.383 62.300 0.092 0.000 0.885 296 V CB 2.018 33.876 31.823 0.059 0.000 0.999 296 V HN 0.912 nan 8.190 nan 0.000 0.424 297 G N 4.113 112.926 108.800 0.021 0.000 2.339 297 G HA2 0.659 4.619 3.960 -0.001 0.000 0.287 297 G HA3 0.659 4.619 3.960 -0.001 0.000 0.287 297 G C -0.328 174.567 174.900 -0.009 0.000 1.163 297 G CA -0.478 44.613 45.100 -0.014 0.000 0.872 297 G HN 0.840 nan 8.290 nan 0.000 0.464 298 R N 0.974 121.472 120.500 -0.004 0.000 2.651 298 R HA 0.613 4.952 4.340 -0.001 0.000 0.278 298 R C -0.349 175.948 176.300 -0.004 0.000 1.010 298 R CA -0.753 55.345 56.100 -0.004 0.000 0.896 298 R CB 0.523 30.824 30.300 0.001 0.000 1.211 298 R HN 0.595 nan 8.270 nan 0.000 0.456 311 C N 2.444 121.737 119.300 -0.011 0.000 2.531 311 C HA 0.478 4.938 4.460 -0.001 0.000 0.401 311 C C -1.685 173.289 174.990 -0.027 0.000 1.473 311 C CA 0.284 59.294 59.018 -0.014 0.000 1.472 311 C CB -0.181 27.552 27.740 -0.012 0.000 2.429 311 C HN 0.427 nan 8.230 nan 0.000 0.620 312 P HA 0.324 nan 4.420 nan 0.000 0.346 312 P C 0.633 177.927 177.300 -0.011 0.000 1.623 312 P CA 0.862 63.946 63.100 -0.027 0.000 1.506 312 P CB 0.276 31.974 31.700 -0.002 0.000 1.701 313 A N 0.460 123.276 122.820 -0.007 0.000 5.195 313 A HA -0.399 3.921 4.320 -0.001 0.000 0.339 313 A C 1.983 179.546 177.584 -0.036 0.000 1.740 313 A CA 2.316 54.344 52.037 -0.015 0.000 0.704 313 A CB -2.514 16.480 19.000 -0.011 0.000 1.441 313 A HN 0.323 nan 8.150 nan 0.000 0.397 314 C N -0.945 118.329 119.300 -0.043 0.000 2.393 314 C HA -0.138 4.321 4.460 -0.001 0.000 0.276 314 C C 2.797 177.716 174.990 -0.119 0.000 1.215 314 C CA 1.692 60.675 59.018 -0.059 0.000 1.743 314 C CB -1.668 26.044 27.740 -0.045 0.000 2.044 314 C HN 0.753 nan 8.230 nan 0.000 0.464 315 Q N 0.653 120.354 119.800 -0.165 0.000 2.234 315 Q HA -0.201 4.138 4.340 -0.001 0.000 0.206 315 Q C 2.164 177.838 176.000 -0.544 0.000 0.980 315 Q CA 1.269 56.862 55.803 -0.351 0.000 0.869 315 Q CB -0.402 28.164 28.738 -0.287 0.000 0.912 315 Q HN 0.770 nan 8.270 nan 0.000 0.436 316 N N -0.586 117.975 118.700 -0.230 0.000 2.207 316 N HA -0.102 4.638 4.740 -0.001 0.000 0.182 316 N C 1.608 177.095 175.510 -0.038 0.000 1.020 316 N CA 0.749 53.761 53.050 -0.064 0.000 0.858 316 N CB 0.135 38.644 38.487 0.036 0.000 0.991 316 N HN 0.204 nan 8.380 nan 0.000 0.427 317 M N 0.903 120.469 119.600 -0.056 0.000 2.279 317 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 317 M C 2.122 178.407 176.300 -0.025 0.000 1.062 317 M CA 0.597 55.885 55.300 -0.020 0.000 1.099 317 M CB -1.342 31.250 32.600 -0.014 0.000 1.394 317 M HN 0.216 nan 8.290 nan 0.000 0.426 318 L N 0.352 121.509 121.223 -0.111 0.000 2.005 318 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 318 L C 2.214 179.063 176.870 -0.035 0.000 1.072 318 L CA 1.795 56.572 54.840 -0.105 0.000 0.744 318 L CB -1.012 40.912 42.059 -0.225 0.000 0.895 318 L HN 0.134 nan 8.230 nan 0.000 0.433 319 F N 0.199 120.137 119.950 -0.020 0.000 2.091 319 F HA -0.304 4.223 4.527 -0.001 0.000 0.299 319 F C 2.657 178.414 175.800 -0.073 0.000 1.103 319 F CA 1.549 59.513 58.000 -0.059 0.000 1.228 319 F CB -0.380 38.589 39.000 -0.051 0.000 0.984 319 F HN 0.271 nan 8.300 nan 0.000 0.477 320 E N 0.024 120.313 120.200 0.149 0.000 2.077 320 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 320 E C 2.326 178.952 176.600 0.043 0.000 0.989 320 E CA 1.321 57.764 56.400 0.071 0.000 0.800 320 E CB -0.150 29.585 29.700 0.059 0.000 0.746 320 E HN 0.236 nan 8.360 nan 0.000 0.452 321 S N -0.032 115.703 115.700 0.057 0.000 2.368 321 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 321 S C 1.983 176.582 174.600 -0.002 0.000 1.030 321 S CA 1.088 59.345 58.200 0.094 0.000 0.999 321 S CB -0.288 63.011 63.200 0.165 0.000 0.844 321 S HN 0.305 nan 8.310 nan 0.000 0.459 322 I N 1.183 121.650 120.570 -0.171 0.000 2.127 322 I HA -0.229 3.941 4.170 -0.001 0.000 0.241 322 I C 2.899 178.826 176.117 -0.318 0.000 1.075 322 I CA 1.652 62.653 61.300 -0.499 0.000 1.334 322 I CB -0.436 37.372 38.000 -0.319 0.000 1.040 322 I HN 0.405 nan 8.210 nan 0.000 0.405 323 Q N 0.001 119.698 119.800 -0.171 0.000 2.226 323 Q HA -0.265 4.074 4.340 -0.001 0.000 0.204 323 Q C 2.052 178.012 176.000 -0.067 0.000 0.975 323 Q CA 1.419 57.137 55.803 -0.141 0.000 0.866 323 Q CB -0.014 28.664 28.738 -0.099 0.000 0.915 323 Q HN 0.351 nan 8.270 nan 0.000 0.440 324 E N -0.290 119.901 120.200 -0.015 0.000 2.106 324 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 324 E C 0.956 177.617 176.600 0.101 0.000 0.984 324 E CA 1.167 57.591 56.400 0.041 0.000 0.806 324 E CB -0.220 29.520 29.700 0.065 0.000 0.750 324 E HN 0.419 nan 8.360 nan 0.000 0.458 325 G N 0.700 109.594 108.800 0.157 0.000 2.179 325 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.257 325 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.257 325 G C -0.197 174.996 174.900 0.488 0.000 1.010 325 G CA 0.679 46.005 45.100 0.376 0.000 0.736 325 G HN 0.254 nan 8.290 nan 0.000 0.513 326 K N -0.270 120.370 120.400 0.400 0.000 2.159 326 K HA 0.649 4.968 4.320 -0.001 0.000 0.266 326 K C -0.220 176.473 176.600 0.155 0.000 0.975 326 K CA -0.698 55.691 56.287 0.170 0.000 0.865 326 K CB 1.323 33.853 32.500 0.051 0.000 1.087 326 K HN 0.552 nan 8.250 nan 0.000 0.446 327 Y N -0.988 119.187 120.300 -0.209 0.000 2.609 327 Y HA 0.487 5.037 4.550 -0.001 0.000 0.336 327 Y C -0.880 174.738 175.900 -0.471 0.000 1.129 327 Y CA -1.319 56.496 58.100 -0.475 0.000 1.040 327 Y CB 1.245 39.152 38.460 -0.922 0.000 1.310 327 Y HN 0.278 nan 8.280 nan 0.000 0.460 328 E N 1.349 121.348 120.200 -0.335 0.000 2.249 328 E HA 0.426 4.776 4.350 -0.001 0.000 0.263 328 E C -1.724 174.623 176.600 -0.422 0.000 0.950 328 E CA -0.902 55.302 56.400 -0.327 0.000 0.827 328 E CB 2.101 31.740 29.700 -0.100 0.000 1.220 328 E HN 0.757 nan 8.360 nan 0.000 0.411 329 F N 1.672 121.490 119.950 -0.221 0.000 2.449 329 F HA 0.266 4.793 4.527 -0.001 0.000 0.329 329 F C -1.932 173.848 175.800 -0.032 0.000 1.245 329 F CA -1.998 55.679 58.000 -0.537 0.000 1.193 329 F CB 1.274 39.919 39.000 -0.593 0.000 1.425 329 F HN -0.020 nan 8.300 nan 0.000 0.544 330 P HA -0.060 nan 4.420 nan 0.000 0.261 330 P C 0.377 177.921 177.300 0.407 0.000 1.173 330 P CA 0.443 63.750 63.100 0.345 0.000 0.760 330 P CB 0.802 32.711 31.700 0.349 0.000 0.783 331 D N 2.592 123.145 120.400 0.256 0.000 2.182 331 D HA -0.175 4.465 4.640 -0.001 0.000 0.201 331 D C 1.637 178.065 176.300 0.212 0.000 0.986 331 D CA 1.219 55.354 54.000 0.225 0.000 0.847 331 D CB -0.121 40.764 40.800 0.142 0.000 0.942 331 D HN 0.462 nan 8.370 nan 0.000 0.467 332 K N 0.249 120.757 120.400 0.180 0.000 2.228 332 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 332 K C 0.599 177.280 176.600 0.136 0.000 1.045 332 K CA 1.522 57.886 56.287 0.128 0.000 0.931 332 K CB 0.254 32.818 32.500 0.107 0.000 0.727 332 K HN 0.167 nan 8.250 nan 0.000 0.458 333 D N -2.724 117.792 120.400 0.192 0.000 2.448 333 D HA 0.013 4.652 4.640 -0.001 0.000 0.256 333 D C 0.848 177.020 176.300 -0.213 0.000 1.108 333 D CA 0.247 54.254 54.000 0.013 0.000 0.848 333 D CB 0.116 40.844 40.800 -0.119 0.000 1.281 333 D HN 0.272 nan 8.370 nan 0.000 0.509 334 W N 1.578 122.891 121.300 0.023 0.000 2.975 334 W HA 0.395 5.055 4.660 -0.001 0.000 0.316 334 W C 2.203 178.624 176.519 -0.164 0.000 1.131 334 W CA -0.026 57.208 57.345 -0.185 0.000 1.624 334 W CB 0.222 29.615 29.460 -0.111 0.000 1.038 334 W HN -0.110 nan 8.180 nan 0.000 0.571 335 A N 0.871 123.836 122.820 0.242 0.000 1.948 335 A HA -0.297 4.023 4.320 -0.001 0.000 0.220 335 A C 1.508 179.173 177.584 0.135 0.000 1.177 335 A CA 2.553 54.705 52.037 0.192 0.000 0.636 335 A CB -1.184 17.939 19.000 0.205 0.000 0.815 335 A HN 0.666 nan 8.150 nan 0.000 0.449 336 H N -3.359 115.702 119.070 -0.016 0.000 2.648 336 H HA 0.545 5.101 4.556 -0.001 0.000 0.265 336 H C 0.526 175.830 175.328 -0.040 0.000 0.961 336 H CA -0.477 55.555 56.048 -0.026 0.000 1.185 336 H CB -0.149 29.591 29.762 -0.037 0.000 1.449 336 H HN 0.352 nan 8.280 nan 0.000 0.523 337 I N 2.985 123.219 120.570 -0.561 0.000 2.634 337 I HA -0.032 4.138 4.170 -0.001 0.000 0.284 337 I C 0.778 176.788 176.117 -0.178 0.000 1.124 337 I CA -0.274 60.792 61.300 -0.391 0.000 1.417 337 I CB 0.880 38.577 38.000 -0.505 0.000 1.396 337 I HN 0.450 nan 8.210 nan 0.000 0.571 338 S N 4.238 119.879 115.700 -0.099 0.000 2.608 338 S HA 0.020 4.490 4.470 -0.001 0.000 0.261 338 S C 1.115 175.661 174.600 -0.091 0.000 1.314 338 S CA -0.786 57.392 58.200 -0.038 0.000 0.992 338 S CB 1.042 64.285 63.200 0.072 0.000 0.935 338 S HN 0.801 nan 8.310 nan 0.000 0.564 339 C N 1.100 120.375 119.300 -0.042 0.000 2.453 339 C HA 0.058 4.518 4.460 -0.001 0.000 0.277 339 C C 3.176 178.136 174.990 -0.051 0.000 1.262 339 C CA 1.186 60.171 59.018 -0.054 0.000 1.718 339 C CB -1.969 25.765 27.740 -0.009 0.000 2.031 339 C HN 1.002 nan 8.230 nan 0.000 0.480 340 A N 0.073 122.912 122.820 0.031 0.000 1.940 340 A HA 0.009 4.329 4.320 -0.001 0.000 0.219 340 A C 2.328 179.846 177.584 -0.109 0.000 1.176 340 A CA 2.178 54.297 52.037 0.138 0.000 0.631 340 A CB -0.867 18.331 19.000 0.332 0.000 0.814 340 A HN 0.638 nan 8.150 nan 0.000 0.446 341 A N -0.200 122.305 122.820 -0.526 0.000 1.898 341 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 341 A C 2.117 179.334 177.584 -0.611 0.000 1.181 341 A CA 1.750 53.133 52.037 -1.090 0.000 0.620 341 A CB -0.388 17.943 19.000 -1.116 0.000 0.819 341 A HN 0.549 nan 8.150 nan 0.000 0.442 342 K N -0.607 119.530 120.400 -0.437 0.000 2.097 342 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 342 K C 1.792 178.282 176.600 -0.183 0.000 1.050 342 K CA 1.411 57.421 56.287 -0.461 0.000 0.938 342 K CB -0.245 31.856 32.500 -0.665 0.000 0.718 342 K HN 0.587 nan 8.250 nan 0.000 0.442 343 D N 0.935 121.266 120.400 -0.115 0.000 2.116 343 D HA -0.205 4.435 4.640 -0.001 0.000 0.193 343 D C 1.829 178.125 176.300 -0.006 0.000 0.998 343 D CA 0.899 54.910 54.000 0.018 0.000 0.836 343 D CB 0.058 40.933 40.800 0.126 0.000 0.951 343 D HN -0.004 nan 8.370 nan 0.000 0.449 344 L N 0.426 121.519 121.223 -0.217 0.000 1.994 344 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 344 L C 2.149 178.886 176.870 -0.223 0.000 1.071 344 L CA 1.560 56.137 54.840 -0.438 0.000 0.745 344 L CB -0.775 40.818 42.059 -0.777 0.000 0.892 344 L HN 0.237 nan 8.230 nan 0.000 0.431 345 I N -0.250 120.194 120.570 -0.209 0.000 2.113 345 I HA -0.400 3.769 4.170 -0.001 0.000 0.242 345 I C 2.624 178.717 176.117 -0.039 0.000 1.064 345 I CA 1.884 63.118 61.300 -0.111 0.000 1.320 345 I CB -0.614 37.383 38.000 -0.005 0.000 1.028 345 I HN 0.537 nan 8.210 nan 0.000 0.406 346 S N 0.361 116.113 115.700 0.086 0.000 2.419 346 S HA -0.171 4.299 4.470 -0.001 0.000 0.233 346 S C 1.841 176.498 174.600 0.095 0.000 1.016 346 S CA 0.927 59.228 58.200 0.169 0.000 0.974 346 S CB -0.351 62.971 63.200 0.204 0.000 0.786 346 S HN 0.445 nan 8.310 nan 0.000 0.492 347 K N 0.312 120.743 120.400 0.051 0.000 2.400 347 K HA 0.317 4.636 4.320 -0.001 0.000 0.194 347 K C 1.637 178.265 176.600 0.047 0.000 1.033 347 K CA 0.305 56.630 56.287 0.063 0.000 1.021 347 K CB -0.078 32.472 32.500 0.083 0.000 0.808 347 K HN 0.395 nan 8.250 nan 0.000 0.505 348 L N 0.289 121.505 121.223 -0.011 0.000 2.221 348 L HA 0.068 4.408 4.340 -0.001 0.000 0.202 348 L C 1.041 177.861 176.870 -0.083 0.000 1.074 348 L CA 0.323 55.147 54.840 -0.028 0.000 0.795 348 L CB 0.101 42.110 42.059 -0.084 0.000 0.960 348 L HN 0.046 nan 8.230 nan 0.000 0.458 349 L N 1.702 122.771 121.223 -0.258 0.000 2.533 349 L HA 0.158 4.498 4.340 -0.001 0.000 0.239 349 L C -0.733 176.172 176.870 0.058 0.000 1.376 349 L CA -0.305 54.213 54.840 -0.537 0.000 1.240 349 L CB -0.252 41.263 42.059 -0.906 0.000 1.487 349 L HN -0.046 nan 8.230 nan 0.000 0.419 350 V N 0.771 120.871 119.914 0.310 0.000 2.459 350 V HA 0.294 4.414 4.120 -0.001 0.000 0.295 350 V C 1.145 177.486 176.094 0.411 0.000 1.029 350 V CA -0.603 61.890 62.300 0.322 0.000 0.874 350 V CB 2.090 34.022 31.823 0.181 0.000 0.985 350 V HN 0.527 nan 8.190 nan 0.000 0.438 351 R N 1.180 121.840 120.500 0.266 0.000 2.066 351 R HA -0.037 4.302 4.340 -0.001 0.000 0.232 351 R C 0.474 176.766 176.300 -0.013 0.000 1.131 351 R CA 0.851 56.998 56.100 0.079 0.000 0.955 351 R CB 0.026 30.348 30.300 0.035 0.000 0.851 351 R HN 0.727 nan 8.270 nan 0.000 0.432 352 D N 0.489 120.889 120.400 0.000 0.000 2.346 352 D HA 0.068 4.707 4.640 -0.001 0.000 0.260 352 D C 0.652 176.911 176.300 -0.069 0.000 1.252 352 D CA 0.023 53.989 54.000 -0.057 0.000 0.895 352 D CB 1.356 42.121 40.800 -0.058 0.000 1.097 352 D HN 0.180 nan 8.370 nan 0.000 0.489 353 A N 5.073 127.824 122.820 -0.115 0.000 2.019 353 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 353 A C 1.949 179.392 177.584 -0.234 0.000 1.164 353 A CA 1.175 53.148 52.037 -0.107 0.000 0.644 353 A CB -0.239 18.709 19.000 -0.087 0.000 0.805 353 A HN 0.654 nan 8.150 nan 0.000 0.449 354 K N -0.702 119.412 120.400 -0.476 0.000 2.147 354 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 354 K C 1.902 178.360 176.600 -0.236 0.000 1.049 354 K CA 1.289 57.151 56.287 -0.709 0.000 0.936 354 K CB -0.088 31.990 32.500 -0.702 0.000 0.722 354 K HN 0.403 nan 8.250 nan 0.000 0.446 355 Q N 0.516 120.243 119.800 -0.122 0.000 2.302 355 Q HA 0.030 4.370 4.340 -0.001 0.000 0.202 355 Q C 0.641 176.660 176.000 0.032 0.000 0.936 355 Q CA 0.347 56.138 55.803 -0.021 0.000 0.886 355 Q CB 0.042 28.777 28.738 -0.004 0.000 0.986 355 Q HN 0.207 nan 8.270 nan 0.000 0.487 356 R N 1.125 121.651 120.500 0.043 0.000 2.640 356 R HA -0.017 4.323 4.340 -0.001 0.000 0.270 356 R C -0.328 176.032 176.300 0.100 0.000 1.024 356 R CA -0.286 55.870 56.100 0.094 0.000 1.085 356 R CB 0.263 30.641 30.300 0.129 0.000 0.963 356 R HN -0.041 nan 8.270 nan 0.000 0.426 357 L N 2.766 124.053 121.223 0.107 0.000 2.499 357 L HA -0.046 4.293 4.340 -0.001 0.000 0.281 357 L C 0.566 177.515 176.870 0.131 0.000 1.234 357 L CA 0.919 55.828 54.840 0.114 0.000 0.839 357 L CB 0.747 42.871 42.059 0.109 0.000 1.104 357 L HN 0.809 nan 8.230 nan 0.000 0.500 358 S N 1.508 117.289 115.700 0.134 0.000 2.669 358 S HA 0.562 5.031 4.470 -0.001 0.000 0.270 358 S C 1.130 175.814 174.600 0.140 0.000 1.225 358 S CA -0.239 58.051 58.200 0.151 0.000 0.991 358 S CB 1.077 64.360 63.200 0.139 0.000 0.987 358 S HN 0.716 nan 8.310 nan 0.000 0.552 359 A N 1.353 124.266 122.820 0.155 0.000 1.908 359 A HA 0.108 4.428 4.320 -0.001 0.000 0.218 359 A C 2.384 180.020 177.584 0.088 0.000 1.181 359 A CA 1.931 54.028 52.037 0.100 0.000 0.627 359 A CB -1.730 17.292 19.000 0.037 0.000 0.818 359 A HN 1.369 nan 8.150 nan 0.000 0.445 360 A N -0.856 122.019 122.820 0.092 0.000 1.933 360 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 360 A C 2.115 179.753 177.584 0.089 0.000 1.175 360 A CA 1.662 53.747 52.037 0.081 0.000 0.628 360 A CB -0.533 18.511 19.000 0.073 0.000 0.814 360 A HN 0.665 nan 8.150 nan 0.000 0.444 361 Q N -0.576 119.285 119.800 0.101 0.000 2.119 361 Q HA -0.089 4.250 4.340 -0.001 0.000 0.201 361 Q C 2.115 178.200 176.000 0.141 0.000 0.972 361 Q CA 1.449 57.320 55.803 0.114 0.000 0.847 361 Q CB -0.299 28.509 28.738 0.116 0.000 0.903 361 Q HN 0.500 nan 8.270 nan 0.000 0.433 362 V N 1.185 121.177 119.914 0.130 0.000 2.343 362 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 362 V C 2.142 178.327 176.094 0.151 0.000 1.051 362 V CA 1.565 63.948 62.300 0.137 0.000 1.036 362 V CB -0.474 31.408 31.823 0.099 0.000 0.654 362 V HN 0.367 nan 8.190 nan 0.000 0.451 363 L N -0.434 120.857 121.223 0.114 0.000 2.191 363 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 363 L C 2.624 179.555 176.870 0.102 0.000 1.103 363 L CA 1.053 55.950 54.840 0.096 0.000 0.769 363 L CB -0.465 41.638 42.059 0.073 0.000 0.908 363 L HN 0.345 nan 8.230 nan 0.000 0.438 364 Q N -1.188 118.680 119.800 0.114 0.000 2.269 364 Q HA -0.050 4.290 4.340 -0.001 0.000 0.201 364 Q C 0.542 176.616 176.000 0.123 0.000 0.946 364 Q CA 0.500 56.361 55.803 0.097 0.000 0.877 364 Q CB -0.406 28.379 28.738 0.079 0.000 0.963 364 Q HN 0.491 nan 8.270 nan 0.000 0.472 365 H N 1.943 121.064 119.070 0.086 0.000 3.070 365 H HA -0.039 4.516 4.556 -0.001 0.000 0.313 365 H C -1.478 173.923 175.328 0.120 0.000 0.997 365 H CA -0.918 55.196 56.048 0.110 0.000 1.438 365 H CB 1.035 30.882 29.762 0.143 0.000 1.455 365 H HN -0.087 nan 8.280 nan 0.000 0.575 366 P HA -0.253 nan 4.420 nan 0.000 0.218 366 P C 1.011 178.442 177.300 0.218 0.000 1.152 366 P CA 1.557 64.677 63.100 0.034 0.000 0.857 366 P CB -0.079 31.578 31.700 -0.072 0.000 0.787 367 W N -0.289 121.191 121.300 0.299 0.000 2.381 367 W HA -0.142 4.518 4.660 -0.000 0.000 0.301 367 W C 2.026 178.617 176.519 0.120 0.000 1.205 367 W CA 1.218 58.690 57.345 0.211 0.000 1.285 367 W CB -0.801 28.792 29.460 0.220 0.000 1.133 367 W HN -0.310 nan 8.180 nan 0.000 0.521 368 V N 0.916 120.986 119.914 0.260 0.000 2.453 368 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 368 V C 2.409 178.478 176.094 -0.042 0.000 1.048 368 V CA 1.648 63.963 62.300 0.025 0.000 1.049 368 V CB -0.815 31.100 31.823 0.154 0.000 0.672 368 V HN 0.187 nan 8.190 nan 0.000 0.457 369 Q N 0.408 120.226 119.800 0.031 0.000 1.813 369 Q HA -0.075 4.264 4.340 -0.001 0.000 0.261 369 Q C 2.285 178.254 176.000 -0.052 0.000 0.975 369 Q CA 1.910 57.712 55.803 -0.002 0.000 0.881 369 Q CB -1.174 27.579 28.738 0.026 0.000 0.924 369 Q HN 0.555 nan 8.270 nan 0.000 0.425 370 G N 0.144 108.921 108.800 -0.038 0.000 2.701 370 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.215 370 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.215 370 G C 0.702 175.524 174.900 -0.130 0.000 1.297 370 G CA 1.170 46.235 45.100 -0.058 0.000 0.807 370 G HN 0.512 nan 8.290 nan 0.000 0.608 371 C N 0.000 119.180 119.300 -0.200 0.000 2.653 371 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 371 C CA 0.000 58.768 59.018 -0.417 0.000 1.963 371 C CB 0.000 27.575 27.740 -0.275 0.000 2.134 371 C HN 0.000 nan 8.230 nan 0.000 0.568