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 3nos_1_B DATA FIRST_RESID 67 DATA SEQUENCE KFPRVKNWEV GSITYDTLSA QAQQDGPCTP RRCLGSLVFP RXXXXXXXXX DATA SEQUENCE XXXXXQLLSQ ARDFINQYYS SIKRSGSQAH EQRLQEVEAE VAATGTYQLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCRSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRCP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEPPELFLLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFPAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINVAV LHSYQLAKVT DATA SEQUENCE IVDHHAATAS FMKHLENEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YFLSPAFRYQ PDPW 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 67 K HA 0.000 nan 4.320 nan 0.000 0.191 67 K C 0.000 176.383 176.600 -0.362 0.000 0.988 67 K CA 0.000 56.032 56.287 -0.425 0.000 0.838 67 K CB 0.000 32.390 32.500 -0.184 0.000 1.064 68 F N 5.000 124.988 119.950 0.064 0.000 2.359 68 F HA 0.388 4.916 4.527 0.002 0.000 0.370 68 F C -2.011 173.895 175.800 0.177 0.000 1.077 68 F CA -2.586 55.482 58.000 0.112 0.000 1.136 68 F CB 1.141 40.228 39.000 0.145 0.000 1.387 68 F HN 0.296 nan 8.300 nan 0.000 0.468 69 P HA -0.085 nan 4.420 nan 0.000 0.259 69 P C 0.249 177.511 177.300 -0.062 0.000 1.163 69 P CA 0.309 63.453 63.100 0.072 0.000 0.760 69 P CB 0.509 32.237 31.700 0.048 0.000 0.762 70 R N 3.091 123.465 120.500 -0.210 0.000 2.390 70 R HA 0.367 4.709 4.340 0.002 0.000 0.291 70 R C -1.111 175.006 176.300 -0.306 0.000 1.070 70 R CA -0.391 55.346 56.100 -0.606 0.000 1.014 70 R CB 0.514 30.500 30.300 -0.524 0.000 1.007 70 R HN 0.231 nan 8.270 nan 0.000 0.466 71 V N 5.107 124.833 119.914 -0.313 0.000 2.444 71 V HA 0.327 4.448 4.120 0.002 0.000 0.294 71 V C -0.389 175.603 176.094 -0.169 0.000 1.022 71 V CA -0.687 61.527 62.300 -0.143 0.000 0.850 71 V CB 1.734 33.517 31.823 -0.066 0.000 0.992 71 V HN 0.711 nan 8.190 nan 0.000 0.426 72 K N 4.017 124.327 120.400 -0.150 0.000 2.259 72 K HA 0.433 4.754 4.320 0.002 0.000 0.252 72 K C -0.593 175.873 176.600 -0.222 0.000 0.936 72 K CA -0.701 55.410 56.287 -0.293 0.000 0.810 72 K CB 1.498 33.657 32.500 -0.568 0.000 1.143 72 K HN 0.713 nan 8.250 nan 0.000 0.427 73 N N 4.023 122.603 118.700 -0.200 0.000 2.457 73 N HA 0.082 4.823 4.740 0.002 0.000 0.250 73 N C -0.245 175.224 175.510 -0.069 0.000 0.982 73 N CA -0.322 52.720 53.050 -0.012 0.000 0.941 73 N CB 0.489 38.995 38.487 0.032 0.000 1.120 73 N HN 0.653 nan 8.380 nan 0.000 0.505 74 W N 2.354 123.733 121.300 0.131 0.000 2.825 74 W HA 0.049 4.710 4.660 0.003 0.000 0.243 74 W C 1.927 178.515 176.519 0.115 0.000 1.293 74 W CA -0.156 57.266 57.345 0.127 0.000 1.403 74 W CB 0.334 29.887 29.460 0.155 0.000 1.134 74 W HN 0.655 nan 8.180 nan 0.000 0.666 75 E N 0.262 120.612 120.200 0.250 0.000 2.075 75 E HA -0.124 4.227 4.350 0.002 0.000 0.190 75 E C 2.119 178.755 176.600 0.059 0.000 0.969 75 E CA 1.698 58.158 56.400 0.100 0.000 0.815 75 E CB -0.108 29.599 29.700 0.013 0.000 0.776 75 E HN 0.086 nan 8.360 nan 0.000 0.457 76 V N -3.803 116.137 119.914 0.042 0.000 3.565 76 V HA 0.464 4.585 4.120 0.002 0.000 0.260 76 V C 1.499 177.581 176.094 -0.020 0.000 1.231 76 V CA 0.702 63.009 62.300 0.011 0.000 1.100 76 V CB 0.182 32.010 31.823 0.008 0.000 0.807 76 V HN 0.335 nan 8.190 nan 0.000 0.454 77 G N 1.442 110.206 108.800 -0.060 0.000 2.176 77 G HA2 -0.273 3.688 3.960 0.002 0.000 0.253 77 G HA3 -0.273 3.688 3.960 0.002 0.000 0.253 77 G C 0.375 175.181 174.900 -0.158 0.000 0.979 77 G CA 0.551 45.565 45.100 -0.143 0.000 0.641 77 G HN 1.359 nan 8.290 nan 0.000 0.530 78 S N 0.159 115.793 115.700 -0.109 0.000 2.579 78 S HA 0.676 5.148 4.470 0.002 0.000 0.275 78 S C 0.384 174.902 174.600 -0.136 0.000 1.345 78 S CA 0.147 58.292 58.200 -0.092 0.000 1.031 78 S CB 1.913 65.082 63.200 -0.051 0.000 0.892 78 S HN 1.669 nan 8.310 nan 0.000 0.529 79 I N -0.953 119.550 120.570 -0.111 0.000 2.769 79 I HA 0.812 4.984 4.170 0.002 0.000 0.298 79 I C -0.615 175.443 176.117 -0.098 0.000 1.128 79 I CA -0.731 60.479 61.300 -0.150 0.000 1.031 79 I CB 2.303 40.196 38.000 -0.178 0.000 1.235 79 I HN 0.880 nan 8.210 nan 0.000 0.423 80 T N 0.901 115.356 114.554 -0.165 0.000 2.804 80 T HA 0.628 4.979 4.350 0.002 0.000 0.290 80 T C -1.472 173.055 174.700 -0.289 0.000 1.099 80 T CA -0.656 61.397 62.100 -0.079 0.000 1.011 80 T CB 1.601 70.443 68.868 -0.043 0.000 1.291 80 T HN 0.574 nan 8.240 nan 0.000 0.523 81 Y N 0.115 120.406 120.300 -0.015 0.000 2.361 81 Y HA 0.412 4.963 4.550 0.002 0.000 0.337 81 Y C -0.174 175.714 175.900 -0.019 0.000 0.965 81 Y CA -1.010 57.097 58.100 0.011 0.000 1.091 81 Y CB 1.787 40.263 38.460 0.026 0.000 1.182 81 Y HN 0.739 nan 8.280 nan 0.000 0.450 82 D N 2.762 123.212 120.400 0.083 0.000 2.402 82 D HA 0.043 4.685 4.640 0.002 0.000 0.235 82 D C 0.639 176.956 176.300 0.029 0.000 1.226 82 D CA 0.236 54.266 54.000 0.050 0.000 0.918 82 D CB 0.925 41.769 40.800 0.074 0.000 1.043 82 D HN 0.796 nan 8.370 nan 0.000 0.506 83 T N 1.035 115.503 114.554 -0.144 0.000 3.129 83 T HA -0.049 4.302 4.350 0.002 0.000 0.251 83 T C 1.699 176.285 174.700 -0.190 0.000 1.117 83 T CA -0.224 61.629 62.100 -0.413 0.000 1.034 83 T CB 0.295 68.703 68.868 -0.768 0.000 0.968 83 T HN 0.253 nan 8.240 nan 0.000 0.526 84 L N 2.402 123.554 121.223 -0.119 0.000 2.270 84 L HA 0.173 4.514 4.340 0.002 0.000 0.210 84 L C 2.532 179.232 176.870 -0.284 0.000 1.104 84 L CA 1.320 56.100 54.840 -0.101 0.000 0.804 84 L CB -0.555 41.516 42.059 0.019 0.000 0.937 84 L HN 0.380 nan 8.230 nan 0.000 0.450 85 S N -0.306 115.060 115.700 -0.557 0.000 2.399 85 S HA -0.146 4.326 4.470 0.002 0.000 0.231 85 S C 2.102 176.437 174.600 -0.442 0.000 1.022 85 S CA 0.807 58.368 58.200 -1.065 0.000 0.983 85 S CB -0.991 61.709 63.200 -0.835 0.000 0.803 85 S HN 0.446 nan 8.310 nan 0.000 0.480 86 A N 0.748 123.478 122.820 -0.150 0.000 2.186 86 A HA -0.028 4.293 4.320 0.002 0.000 0.219 86 A C 1.896 179.465 177.584 -0.025 0.000 1.159 86 A CA 1.305 53.332 52.037 -0.018 0.000 0.680 86 A CB -0.495 18.610 19.000 0.175 0.000 0.787 86 A HN 0.618 nan 8.150 nan 0.000 0.467 87 Q N -0.746 119.018 119.800 -0.059 0.000 2.198 87 Q HA 0.527 4.869 4.340 0.002 0.000 0.209 87 Q C 0.500 176.505 176.000 0.007 0.000 0.848 87 Q CA 0.459 56.257 55.803 -0.009 0.000 0.974 87 Q CB 0.521 29.265 28.738 0.011 0.000 1.115 87 Q HN 0.577 nan 8.270 nan 0.000 0.494 88 A N 0.505 123.304 122.820 -0.036 0.000 2.259 88 A HA 0.349 4.670 4.320 0.002 0.000 0.278 88 A C -0.241 177.396 177.584 0.090 0.000 1.107 88 A CA -0.481 51.593 52.037 0.061 0.000 0.828 88 A CB 0.472 19.504 19.000 0.054 0.000 1.111 88 A HN 0.235 nan 8.150 nan 0.000 0.498 89 Q N 0.378 120.273 119.800 0.158 0.000 2.288 89 Q HA 0.158 4.500 4.340 0.002 0.000 0.258 89 Q C -0.578 175.524 176.000 0.169 0.000 0.957 89 Q CA -0.033 55.865 55.803 0.159 0.000 0.919 89 Q CB 0.901 29.754 28.738 0.192 0.000 1.185 89 Q HN 0.651 nan 8.270 nan 0.000 0.408 90 Q N 2.494 122.364 119.800 0.117 0.000 3.141 90 Q HA -0.044 4.297 4.340 0.002 0.000 0.304 90 Q C -0.472 175.608 176.000 0.133 0.000 1.305 90 Q CA 0.073 55.939 55.803 0.105 0.000 0.929 90 Q CB -0.076 28.701 28.738 0.066 0.000 1.701 90 Q HN 0.539 nan 8.270 nan 0.000 0.483 91 D N -1.656 118.873 120.400 0.216 0.000 2.535 91 D HA 0.105 4.746 4.640 0.002 0.000 0.229 91 D C 0.708 177.198 176.300 0.318 0.000 1.238 91 D CA -0.343 53.785 54.000 0.213 0.000 0.824 91 D CB 0.085 40.974 40.800 0.148 0.000 1.045 91 D HN 0.189 nan 8.370 nan 0.000 0.500 92 G N 1.673 110.689 108.800 0.359 0.000 2.606 92 G HA2 0.376 4.338 3.960 0.002 0.000 0.252 92 G HA3 0.376 4.338 3.960 0.002 0.000 0.252 92 G C -1.200 173.836 174.900 0.226 0.000 1.206 92 G CA -0.958 44.380 45.100 0.396 0.000 0.861 92 G HN -0.015 nan 8.290 nan 0.000 0.561 93 P HA 0.137 nan 4.420 nan 0.000 0.251 93 P C 0.267 177.623 177.300 0.093 0.000 1.223 93 P CA -0.154 63.027 63.100 0.134 0.000 0.796 93 P CB 0.194 31.978 31.700 0.141 0.000 1.068 94 C N 0.864 120.213 119.300 0.082 0.000 2.520 94 C HA 0.606 5.067 4.460 0.002 0.000 0.376 94 C C 1.094 176.110 174.990 0.043 0.000 1.268 94 C CA 0.165 59.215 59.018 0.053 0.000 2.414 94 C CB 0.815 28.579 27.740 0.040 0.000 2.521 94 C HN 0.377 nan 8.230 nan 0.000 0.618 95 T N -1.490 113.082 114.554 0.031 0.000 2.841 95 T HA 0.423 4.774 4.350 0.002 0.000 0.296 95 T C -2.402 172.307 174.700 0.014 0.000 1.166 95 T CA -1.072 61.041 62.100 0.023 0.000 1.007 95 T CB 1.158 70.040 68.868 0.024 0.000 1.253 95 T HN 0.271 nan 8.240 nan 0.000 0.511 96 P HA -0.018 nan 4.420 nan 0.000 0.218 96 P C 1.500 178.802 177.300 0.004 0.000 1.146 96 P CA 0.766 63.868 63.100 0.004 0.000 0.813 96 P CB 0.139 31.840 31.700 0.002 0.000 0.778 97 R N -0.415 120.090 120.500 0.007 0.000 2.093 97 R HA -0.034 4.307 4.340 0.002 0.000 0.224 97 R C 0.580 176.885 176.300 0.008 0.000 1.101 97 R CA 0.839 56.943 56.100 0.007 0.000 0.979 97 R CB 0.219 30.524 30.300 0.009 0.000 0.877 97 R HN 0.094 nan 8.270 nan 0.000 0.441 98 R N -0.301 120.206 120.500 0.011 0.000 2.594 98 R HA 0.129 4.470 4.340 0.002 0.000 0.265 98 R C -1.773 174.537 176.300 0.017 0.000 1.070 98 R CA -0.707 55.400 56.100 0.012 0.000 0.909 98 R CB 0.179 30.488 30.300 0.015 0.000 1.243 98 R HN 0.087 nan 8.270 nan 0.000 0.455 99 C N 4.255 123.564 119.300 0.014 0.000 2.285 99 C HA 0.556 5.017 4.460 0.002 0.000 0.335 99 C C 0.646 175.655 174.990 0.032 0.000 1.267 99 C CA -0.684 58.345 59.018 0.019 0.000 1.762 99 C CB -0.892 26.851 27.740 0.005 0.000 2.365 99 C HN 0.777 nan 8.230 nan 0.000 0.527 100 L N 5.901 127.153 121.223 0.049 0.000 2.984 100 L HA 0.298 4.639 4.340 0.002 0.000 0.246 100 L C 1.939 178.859 176.870 0.083 0.000 1.268 100 L CA 0.180 55.059 54.840 0.064 0.000 1.054 100 L CB -0.018 42.085 42.059 0.073 0.000 1.393 100 L HN 1.040 nan 8.230 nan 0.000 0.532 101 G N -0.168 108.676 108.800 0.074 0.000 2.534 101 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 101 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 101 G C 1.546 176.521 174.900 0.125 0.000 1.128 101 G CA 0.956 46.112 45.100 0.094 0.000 0.784 101 G HN 0.513 nan 8.290 nan 0.000 0.542 102 S N -0.434 115.332 115.700 0.110 0.000 2.593 102 S HA 0.280 4.751 4.470 0.002 0.000 0.217 102 S C 0.702 175.377 174.600 0.126 0.000 0.966 102 S CA -0.457 57.819 58.200 0.126 0.000 0.914 102 S CB -0.035 63.215 63.200 0.085 0.000 0.776 102 S HN -0.010 nan 8.310 nan 0.000 0.523 103 L N 2.345 123.636 121.223 0.114 0.000 2.462 103 L HA 0.179 4.520 4.340 0.002 0.000 0.272 103 L C 1.441 178.357 176.870 0.077 0.000 1.166 103 L CA 0.277 55.174 54.840 0.093 0.000 0.880 103 L CB 0.605 42.727 42.059 0.105 0.000 1.142 103 L HN 0.004 nan 8.230 nan 0.000 0.473 104 V N 3.777 123.676 119.914 -0.025 0.000 2.343 104 V HA -0.202 3.920 4.120 0.002 0.000 0.247 104 V C 0.538 176.344 176.094 -0.480 0.000 1.051 104 V CA 1.506 63.663 62.300 -0.238 0.000 1.036 104 V CB -0.426 31.108 31.823 -0.483 0.000 0.654 104 V HN 0.501 nan 8.190 nan 0.000 0.451 105 F N 1.342 121.299 119.950 0.013 0.000 2.310 105 F HA 0.401 4.929 4.527 0.002 0.000 0.365 105 F C -1.154 174.668 175.800 0.036 0.000 1.080 105 F CA -2.687 55.295 58.000 -0.029 0.000 1.187 105 F CB 0.521 39.461 39.000 -0.100 0.000 1.465 105 F HN 0.107 nan 8.300 nan 0.000 0.496 106 P HA 0.044 nan 4.420 nan 0.000 0.245 106 P C 0.464 177.850 177.300 0.145 0.000 1.212 106 P CA 0.493 63.715 63.100 0.204 0.000 0.774 106 P CB 0.697 32.584 31.700 0.313 0.000 0.999 123 L N 3.405 124.658 121.223 0.049 0.000 2.046 123 L HA -0.095 4.246 4.340 0.002 0.000 0.208 123 L C 1.462 178.372 176.870 0.068 0.000 1.077 123 L CA 1.797 56.684 54.840 0.078 0.000 0.747 123 L CB -0.411 41.703 42.059 0.093 0.000 0.896 123 L HN 0.749 nan 8.230 nan 0.000 0.432 124 L N -0.261 120.981 121.223 0.032 0.000 1.989 124 L HA -0.206 4.135 4.340 0.002 0.000 0.211 124 L C 2.859 179.739 176.870 0.017 0.000 1.071 124 L CA 2.250 57.090 54.840 -0.001 0.000 0.749 124 L CB -1.573 40.483 42.059 -0.005 0.000 0.890 124 L HN 0.636 nan 8.230 nan 0.000 0.431 125 S N -1.347 114.374 115.700 0.035 0.000 2.382 125 S HA -0.217 4.254 4.470 0.002 0.000 0.228 125 S C 1.751 176.396 174.600 0.076 0.000 1.027 125 S CA 0.900 59.129 58.200 0.047 0.000 0.991 125 S CB -0.431 62.795 63.200 0.043 0.000 0.823 125 S HN 0.541 nan 8.310 nan 0.000 0.469 126 Q N 1.288 121.141 119.800 0.089 0.000 2.083 126 Q HA 0.094 4.435 4.340 0.002 0.000 0.198 126 Q C 2.670 178.782 176.000 0.186 0.000 0.969 126 Q CA 1.244 57.122 55.803 0.126 0.000 0.838 126 Q CB -0.524 28.281 28.738 0.111 0.000 0.900 126 Q HN 0.729 nan 8.270 nan 0.000 0.436 127 A N 1.790 124.706 122.820 0.160 0.000 1.858 127 A HA -0.209 4.112 4.320 0.002 0.000 0.216 127 A C 2.079 179.761 177.584 0.163 0.000 1.190 127 A CA 1.342 53.482 52.037 0.172 0.000 0.617 127 A CB -0.496 18.409 19.000 -0.158 0.000 0.827 127 A HN 0.208 nan 8.150 nan 0.000 0.443 128 R N -0.546 120.002 120.500 0.080 0.000 2.103 128 R HA -0.212 4.129 4.340 0.002 0.000 0.242 128 R C 2.027 178.413 176.300 0.143 0.000 1.142 128 R CA 1.801 57.955 56.100 0.090 0.000 0.960 128 R CB -0.587 29.745 30.300 0.053 0.000 0.858 128 R HN 0.746 nan 8.270 nan 0.000 0.439 129 D N 0.125 120.618 120.400 0.156 0.000 2.117 129 D HA -0.199 4.442 4.640 0.002 0.000 0.197 129 D C 1.695 178.119 176.300 0.207 0.000 0.987 129 D CA 0.941 55.040 54.000 0.165 0.000 0.829 129 D CB -0.091 40.803 40.800 0.158 0.000 0.961 129 D HN 0.144 nan 8.370 nan 0.000 0.460 130 F N 0.824 120.867 119.950 0.155 0.000 2.102 130 F HA -0.085 4.443 4.527 0.002 0.000 0.298 130 F C 1.917 177.853 175.800 0.226 0.000 1.105 130 F CA 1.000 59.123 58.000 0.205 0.000 1.239 130 F CB -0.279 38.848 39.000 0.212 0.000 0.991 130 F HN -0.015 nan 8.300 nan 0.000 0.474 131 I N 1.055 121.625 120.570 0.000 0.000 2.264 131 I HA -0.307 3.864 4.170 0.002 0.000 0.248 131 I C 2.003 178.105 176.117 -0.025 0.000 1.111 131 I CA 1.189 62.479 61.300 -0.017 0.000 1.382 131 I CB -1.693 36.414 38.000 0.180 0.000 1.060 131 I HN 0.247 nan 8.210 nan 0.000 0.418 132 N N 0.667 119.399 118.700 0.052 0.000 2.188 132 N HA -0.171 4.571 4.740 0.002 0.000 0.184 132 N C 1.855 177.320 175.510 -0.075 0.000 1.018 132 N CA 0.970 54.051 53.050 0.052 0.000 0.858 132 N CB -0.262 38.323 38.487 0.163 0.000 0.989 132 N HN 0.509 nan 8.380 nan 0.000 0.426 133 Q N -0.512 119.248 119.800 -0.067 0.000 2.050 133 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 133 Q C 1.774 177.587 176.000 -0.311 0.000 0.980 133 Q CA 1.164 56.945 55.803 -0.037 0.000 0.840 133 Q CB -0.220 28.621 28.738 0.172 0.000 0.898 133 Q HN 0.409 nan 8.270 nan 0.000 0.424 134 Y N 0.054 119.904 120.300 -0.750 0.000 2.097 134 Y HA -0.310 4.241 4.550 0.002 0.000 0.282 134 Y C 1.721 177.046 175.900 -0.958 0.000 1.152 134 Y CA 1.695 59.028 58.100 -1.278 0.000 1.136 134 Y CB -0.539 37.216 38.460 -1.174 0.000 0.975 134 Y HN 0.118 nan 8.280 nan 0.000 0.498 135 Y N -0.322 119.520 120.300 -0.764 0.000 2.333 135 Y HA -0.193 4.358 4.550 0.002 0.000 0.290 135 Y C 2.731 178.314 175.900 -0.528 0.000 1.144 135 Y CA 1.676 59.332 58.100 -0.739 0.000 1.228 135 Y CB -0.493 37.426 38.460 -0.903 0.000 0.985 135 Y HN 0.098 nan 8.280 nan 0.000 0.542 136 S N -0.806 114.702 115.700 -0.320 0.000 2.406 136 S HA -0.183 4.289 4.470 0.002 0.000 0.228 136 S C 2.259 176.719 174.600 -0.232 0.000 1.020 136 S CA 1.175 59.263 58.200 -0.186 0.000 0.965 136 S CB -0.526 62.619 63.200 -0.092 0.000 0.798 136 S HN 0.634 nan 8.310 nan 0.000 0.488 137 S N 2.849 118.322 115.700 -0.378 0.000 2.383 137 S HA -0.056 4.415 4.470 0.002 0.000 0.227 137 S C 1.805 176.208 174.600 -0.328 0.000 1.026 137 S CA 1.126 59.145 58.200 -0.302 0.000 0.981 137 S CB -0.854 62.130 63.200 -0.360 0.000 0.818 137 S HN 0.730 nan 8.310 nan 0.000 0.472 138 I N -1.994 118.261 120.570 -0.525 0.000 3.684 138 I HA 0.345 4.516 4.170 0.002 0.000 0.304 138 I C 0.143 176.120 176.117 -0.234 0.000 1.278 138 I CA -0.152 60.909 61.300 -0.399 0.000 1.272 138 I CB -0.608 37.057 38.000 -0.559 0.000 1.029 138 I HN 0.079 nan 8.210 nan 0.000 0.458 139 K N 1.638 121.919 120.400 -0.197 0.000 3.167 139 K HA -0.108 4.214 4.320 0.002 0.000 0.272 139 K C -0.200 176.364 176.600 -0.060 0.000 1.137 139 K CA 0.319 56.545 56.287 -0.102 0.000 0.800 139 K CB -1.187 31.268 32.500 -0.075 0.000 1.253 139 K HN 0.433 nan 8.250 nan 0.000 0.497 140 R N 0.222 120.698 120.500 -0.041 0.000 2.698 140 R HA 0.108 4.449 4.340 0.002 0.000 0.422 140 R C -0.233 176.139 176.300 0.121 0.000 1.073 140 R CA -0.275 55.858 56.100 0.054 0.000 1.054 140 R CB 1.270 31.640 30.300 0.117 0.000 1.373 140 R HN 0.128 nan 8.270 nan 0.000 0.593 141 S N -0.379 115.376 115.700 0.091 0.000 2.510 141 S HA 0.378 4.849 4.470 0.002 0.000 0.279 141 S C 1.269 175.976 174.600 0.179 0.000 1.284 141 S CA 1.239 59.568 58.200 0.215 0.000 1.059 141 S CB 0.589 63.863 63.200 0.124 0.000 0.901 141 S HN 0.748 nan 8.310 nan 0.000 0.491 142 G N 3.146 112.072 108.800 0.210 0.000 2.175 142 G HA2 -0.264 3.697 3.960 0.002 0.000 0.244 142 G HA3 -0.264 3.697 3.960 0.002 0.000 0.244 142 G C 0.251 175.114 174.900 -0.062 0.000 0.982 142 G CA 0.270 45.346 45.100 -0.041 0.000 0.641 142 G HN 1.472 nan 8.290 nan 0.000 0.527 143 S N -0.469 115.218 115.700 -0.021 0.000 2.608 143 S HA 0.503 4.974 4.470 0.002 0.000 0.261 143 S C 1.257 175.802 174.600 -0.091 0.000 1.314 143 S CA 0.800 58.975 58.200 -0.042 0.000 0.992 143 S CB 1.614 64.807 63.200 -0.011 0.000 0.935 143 S HN 0.421 nan 8.310 nan 0.000 0.564 144 Q N 1.174 120.933 119.800 -0.067 0.000 2.084 144 Q HA -0.011 4.330 4.340 0.002 0.000 0.202 144 Q C 2.229 178.175 176.000 -0.091 0.000 0.978 144 Q CA 2.205 57.965 55.803 -0.071 0.000 0.844 144 Q CB -1.142 27.573 28.738 -0.039 0.000 0.898 144 Q HN 0.919 nan 8.270 nan 0.000 0.426 145 A N -0.437 122.333 122.820 -0.082 0.000 1.865 145 A HA -0.280 4.041 4.320 0.002 0.000 0.217 145 A C 2.067 179.454 177.584 -0.328 0.000 1.191 145 A CA 1.925 53.909 52.037 -0.088 0.000 0.623 145 A CB -1.233 17.792 19.000 0.043 0.000 0.826 145 A HN 0.743 nan 8.150 nan 0.000 0.444 146 H N -1.013 117.587 119.070 -0.782 0.000 2.290 146 H HA -0.215 4.342 4.556 0.002 0.000 0.298 146 H C 2.220 177.243 175.328 -0.508 0.000 1.087 146 H CA 1.754 57.095 56.048 -1.179 0.000 1.291 146 H CB 0.061 29.328 29.762 -0.825 0.000 1.369 146 H HN 0.537 nan 8.280 nan 0.000 0.492 147 E N 0.394 120.444 120.200 -0.251 0.000 2.085 147 E HA -0.220 4.132 4.350 0.002 0.000 0.194 147 E C 2.419 178.952 176.600 -0.111 0.000 0.994 147 E CA 1.468 57.747 56.400 -0.202 0.000 0.801 147 E CB -0.252 29.346 29.700 -0.170 0.000 0.743 147 E HN 0.477 nan 8.360 nan 0.000 0.453 148 Q N 0.369 120.117 119.800 -0.087 0.000 2.050 148 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 148 Q C 2.245 178.242 176.000 -0.006 0.000 0.980 148 Q CA 1.863 57.645 55.803 -0.035 0.000 0.840 148 Q CB -0.283 28.446 28.738 -0.015 0.000 0.898 148 Q HN 0.098 nan 8.270 nan 0.000 0.424 149 R N 0.500 121.005 120.500 0.008 0.000 2.105 149 R HA -0.052 4.290 4.340 0.002 0.000 0.239 149 R C 2.448 178.785 176.300 0.061 0.000 1.135 149 R CA 1.297 57.448 56.100 0.085 0.000 0.967 149 R CB -0.806 29.620 30.300 0.211 0.000 0.861 149 R HN 0.375 nan 8.270 nan 0.000 0.442 150 L N -0.090 121.152 121.223 0.032 0.000 1.994 150 L HA -0.228 4.114 4.340 0.002 0.000 0.208 150 L C 2.532 179.387 176.870 -0.025 0.000 1.071 150 L CA 1.848 56.692 54.840 0.006 0.000 0.745 150 L CB -0.497 41.546 42.059 -0.027 0.000 0.892 150 L HN 0.321 nan 8.230 nan 0.000 0.431 151 Q N -0.561 119.222 119.800 -0.029 0.000 2.096 151 Q HA -0.274 4.067 4.340 0.002 0.000 0.204 151 Q C 2.054 178.046 176.000 -0.013 0.000 0.982 151 Q CA 1.704 57.491 55.803 -0.026 0.000 0.850 151 Q CB -0.132 28.591 28.738 -0.025 0.000 0.901 151 Q HN 0.331 nan 8.270 nan 0.000 0.422 152 E N 0.749 120.951 120.200 0.002 0.000 2.038 152 E HA -0.162 4.190 4.350 0.002 0.000 0.195 152 E C 1.913 178.519 176.600 0.010 0.000 1.000 152 E CA 1.333 57.746 56.400 0.021 0.000 0.803 152 E CB -0.396 29.333 29.700 0.048 0.000 0.750 152 E HN 0.119 nan 8.360 nan 0.000 0.448 153 V N 1.361 121.259 119.914 -0.026 0.000 2.282 153 V HA -0.302 3.819 4.120 0.002 0.000 0.249 153 V C 2.285 178.291 176.094 -0.147 0.000 1.057 153 V CA 2.459 64.668 62.300 -0.152 0.000 1.032 153 V CB -0.624 31.010 31.823 -0.314 0.000 0.645 153 V HN 0.370 nan 8.190 nan 0.000 0.447 154 E N 0.116 120.258 120.200 -0.097 0.000 2.077 154 E HA -0.217 4.134 4.350 0.002 0.000 0.193 154 E C 2.323 178.908 176.600 -0.024 0.000 0.989 154 E CA 1.322 57.684 56.400 -0.063 0.000 0.800 154 E CB -0.349 29.324 29.700 -0.044 0.000 0.746 154 E HN 0.626 nan 8.360 nan 0.000 0.452 155 A N 1.740 124.554 122.820 -0.009 0.000 1.902 155 A HA -0.240 4.082 4.320 0.002 0.000 0.217 155 A C 1.966 179.567 177.584 0.027 0.000 1.181 155 A CA 1.466 53.509 52.037 0.010 0.000 0.623 155 A CB -0.396 18.612 19.000 0.014 0.000 0.818 155 A HN 0.180 nan 8.150 nan 0.000 0.443 156 E N -0.279 119.947 120.200 0.044 0.000 2.051 156 E HA -0.125 4.226 4.350 0.002 0.000 0.192 156 E C 2.031 178.681 176.600 0.084 0.000 0.991 156 E CA 1.340 57.789 56.400 0.082 0.000 0.799 156 E CB -0.354 29.434 29.700 0.146 0.000 0.748 156 E HN 0.413 nan 8.360 nan 0.000 0.449 157 V N 1.664 121.620 119.914 0.070 0.000 2.261 157 V HA -0.263 3.858 4.120 0.002 0.000 0.246 157 V C 2.401 178.520 176.094 0.043 0.000 1.047 157 V CA 1.924 64.266 62.300 0.069 0.000 1.015 157 V CB -0.769 31.073 31.823 0.031 0.000 0.642 157 V HN 0.314 nan 8.190 nan 0.000 0.446 158 A N -0.458 122.377 122.820 0.024 0.000 2.070 158 A HA 0.016 4.337 4.320 0.002 0.000 0.220 158 A C 2.246 179.844 177.584 0.023 0.000 1.159 158 A CA 1.954 54.002 52.037 0.019 0.000 0.656 158 A CB -0.457 18.549 19.000 0.010 0.000 0.800 158 A HN 0.587 nan 8.150 nan 0.000 0.453 159 A N -1.271 121.567 122.820 0.030 0.000 2.063 159 A HA 0.190 4.511 4.320 0.002 0.000 0.211 159 A C 2.047 179.651 177.584 0.033 0.000 1.177 159 A CA 1.837 53.892 52.037 0.030 0.000 0.759 159 A CB -0.245 18.774 19.000 0.031 0.000 0.857 159 A HN 0.760 nan 8.150 nan 0.000 0.468 160 T N -6.594 107.986 114.554 0.043 0.000 3.016 160 T HA 0.433 4.784 4.350 0.002 0.000 0.271 160 T C 1.324 176.048 174.700 0.040 0.000 0.968 160 T CA 1.103 63.227 62.100 0.042 0.000 0.891 160 T CB 0.462 69.360 68.868 0.049 0.000 1.149 160 T HN 1.671 nan 8.240 nan 0.000 0.524 161 G N 0.307 109.135 108.800 0.047 0.000 2.176 161 G HA2 -0.174 3.787 3.960 0.002 0.000 0.253 161 G HA3 -0.174 3.787 3.960 0.002 0.000 0.253 161 G C 0.180 175.118 174.900 0.062 0.000 0.979 161 G CA 0.619 45.745 45.100 0.044 0.000 0.641 161 G HN 1.060 nan 8.290 nan 0.000 0.530 162 T N -1.485 113.124 114.554 0.091 0.000 2.648 162 T HA 0.704 5.056 4.350 0.002 0.000 0.304 162 T C -1.547 173.295 174.700 0.236 0.000 1.312 162 T CA 0.487 62.661 62.100 0.123 0.000 1.023 162 T CB 1.347 70.222 68.868 0.012 0.000 1.612 162 T HN 1.653 nan 8.240 nan 0.000 0.487 163 Y N -0.394 119.909 120.300 0.006 0.000 2.689 163 Y HA 0.710 5.261 4.550 0.002 0.000 0.333 163 Y C -1.174 174.745 175.900 0.033 0.000 1.208 163 Y CA -1.137 56.979 58.100 0.027 0.000 1.055 163 Y CB 1.193 39.680 38.460 0.045 0.000 1.304 163 Y HN 0.701 nan 8.280 nan 0.000 0.455 164 Q N 2.570 122.411 119.800 0.070 0.000 2.271 164 Q HA 0.566 4.907 4.340 0.002 0.000 0.258 164 Q C -1.577 174.460 176.000 0.062 0.000 0.936 164 Q CA -0.730 55.071 55.803 -0.003 0.000 0.909 164 Q CB 1.375 30.149 28.738 0.060 0.000 1.253 164 Q HN 0.900 nan 8.270 nan 0.000 0.440 165 L N 3.198 124.420 121.223 -0.002 0.000 2.399 165 L HA 0.463 4.804 4.340 0.002 0.000 0.266 165 L C 0.504 177.412 176.870 0.064 0.000 1.114 165 L CA -0.519 54.370 54.840 0.082 0.000 0.804 165 L CB 1.005 43.100 42.059 0.060 0.000 1.146 165 L HN 0.625 nan 8.230 nan 0.000 0.451 166 R N 0.684 121.214 120.500 0.049 0.000 2.532 166 R HA 0.093 4.434 4.340 0.002 0.000 0.272 166 R C 0.889 177.172 176.300 -0.028 0.000 1.032 166 R CA -0.500 55.604 56.100 0.006 0.000 1.089 166 R CB 1.111 31.400 30.300 -0.018 0.000 1.098 166 R HN 0.624 nan 8.270 nan 0.000 0.526 167 E N 0.832 121.017 120.200 -0.025 0.000 2.070 167 E HA -0.262 4.089 4.350 0.002 0.000 0.197 167 E C 1.546 178.121 176.600 -0.042 0.000 1.004 167 E CA 2.328 58.707 56.400 -0.034 0.000 0.805 167 E CB 0.094 29.782 29.700 -0.021 0.000 0.744 167 E HN 0.670 nan 8.360 nan 0.000 0.451 168 S N -0.143 115.526 115.700 -0.051 0.000 2.423 168 S HA -0.143 4.328 4.470 0.002 0.000 0.231 168 S C 1.692 176.234 174.600 -0.097 0.000 1.014 168 S CA 1.130 59.311 58.200 -0.031 0.000 0.965 168 S CB -0.192 63.020 63.200 0.021 0.000 0.785 168 S HN 0.304 nan 8.310 nan 0.000 0.495 169 E N 0.796 120.832 120.200 -0.273 0.000 2.107 169 E HA -0.001 4.350 4.350 0.002 0.000 0.191 169 E C 1.993 178.700 176.600 0.179 0.000 0.982 169 E CA 0.980 57.233 56.400 -0.245 0.000 0.809 169 E CB -0.288 29.289 29.700 -0.204 0.000 0.756 169 E HN 0.448 nan 8.360 nan 0.000 0.459 170 L N 0.711 121.956 121.223 0.036 0.000 2.017 170 L HA -0.163 4.178 4.340 0.002 0.000 0.208 170 L C 2.208 179.061 176.870 -0.027 0.000 1.073 170 L CA 1.275 56.086 54.840 -0.049 0.000 0.745 170 L CB -0.150 41.831 42.059 -0.130 0.000 0.894 170 L HN -0.055 nan 8.230 nan 0.000 0.432 171 V N -0.572 119.352 119.914 0.016 0.000 2.407 171 V HA -0.292 3.830 4.120 0.002 0.000 0.248 171 V C 2.256 178.428 176.094 0.129 0.000 1.055 171 V CA 2.020 64.341 62.300 0.034 0.000 1.049 171 V CB -0.920 30.919 31.823 0.026 0.000 0.662 171 V HN 0.562 nan 8.190 nan 0.000 0.455 172 F N 2.081 122.094 119.950 0.105 0.000 2.113 172 F HA 0.046 4.574 4.527 0.002 0.000 0.297 172 F C 2.195 178.143 175.800 0.247 0.000 1.103 172 F CA 1.626 59.751 58.000 0.208 0.000 1.248 172 F CB -0.876 38.304 39.000 0.299 0.000 0.999 172 F HN 0.120 nan 8.300 nan 0.000 0.475 173 G N -0.031 108.859 108.800 0.149 0.000 2.418 173 G HA2 -0.232 3.730 3.960 0.002 0.000 0.217 173 G HA3 -0.232 3.730 3.960 0.002 0.000 0.217 173 G C 1.841 176.615 174.900 -0.209 0.000 1.158 173 G CA 0.888 45.961 45.100 -0.045 0.000 0.771 173 G HN 0.631 nan 8.290 nan 0.000 0.545 174 A N 0.875 123.599 122.820 -0.160 0.000 1.908 174 A HA -0.060 4.261 4.320 0.002 0.000 0.218 174 A C 2.301 179.876 177.584 -0.015 0.000 1.181 174 A CA 2.072 54.024 52.037 -0.141 0.000 0.627 174 A CB -0.392 18.563 19.000 -0.075 0.000 0.818 174 A HN 0.388 nan 8.150 nan 0.000 0.445 175 K N -0.816 119.617 120.400 0.055 0.000 2.148 175 K HA -0.106 4.215 4.320 0.002 0.000 0.204 175 K C 2.220 178.917 176.600 0.162 0.000 1.050 175 K CA 1.217 57.651 56.287 0.244 0.000 0.942 175 K CB -0.065 32.604 32.500 0.282 0.000 0.724 175 K HN 0.434 nan 8.250 nan 0.000 0.446 176 Q N -0.047 119.666 119.800 -0.145 0.000 2.187 176 Q HA -0.006 4.335 4.340 0.002 0.000 0.199 176 Q C 2.180 178.043 176.000 -0.230 0.000 0.957 176 Q CA 1.137 56.764 55.803 -0.293 0.000 0.857 176 Q CB -0.143 28.363 28.738 -0.387 0.000 0.929 176 Q HN 0.289 nan 8.270 nan 0.000 0.453 177 A N 0.689 123.346 122.820 -0.272 0.000 1.883 177 A HA -0.202 4.119 4.320 0.002 0.000 0.217 177 A C 1.830 179.328 177.584 -0.142 0.000 1.186 177 A CA 1.543 53.294 52.037 -0.477 0.000 0.624 177 A CB -0.997 17.305 19.000 -1.164 0.000 0.822 177 A HN 0.528 nan 8.150 nan 0.000 0.444 178 W N 0.923 122.191 121.300 -0.054 0.000 2.378 178 W HA -0.134 4.528 4.660 0.002 0.000 0.313 178 W C 2.406 178.918 176.519 -0.011 0.000 1.197 178 W CA 1.590 59.028 57.345 0.156 0.000 1.304 178 W CB -0.778 28.783 29.460 0.168 0.000 1.148 178 W HN 0.396 nan 8.180 nan 0.000 0.494 179 R N 0.425 120.863 120.500 -0.102 0.000 2.117 179 R HA -0.214 4.127 4.340 0.002 0.000 0.243 179 R C 1.579 177.718 176.300 -0.270 0.000 1.143 179 R CA 1.996 57.800 56.100 -0.493 0.000 0.968 179 R CB -0.662 29.038 30.300 -0.999 0.000 0.863 179 R HN 0.107 nan 8.270 nan 0.000 0.444 180 N N 0.329 118.928 118.700 -0.169 0.000 2.463 180 N HA 0.016 4.757 4.740 0.002 0.000 0.181 180 N C -0.293 175.197 175.510 -0.034 0.000 1.078 180 N CA 0.747 53.731 53.050 -0.110 0.000 0.902 180 N CB 0.307 38.734 38.487 -0.100 0.000 0.970 180 N HN 0.207 nan 8.380 nan 0.000 0.451 181 A N 1.970 124.819 122.820 0.048 0.000 2.473 181 A HA 0.229 4.550 4.320 0.002 0.000 0.282 181 A C -1.291 176.315 177.584 0.037 0.000 1.163 181 A CA -0.906 51.178 52.037 0.078 0.000 0.827 181 A CB 0.298 19.405 19.000 0.178 0.000 1.098 181 A HN 0.015 nan 8.150 nan 0.000 0.515 182 P HA -0.105 nan 4.420 nan 0.000 0.218 182 P C 1.128 178.400 177.300 -0.046 0.000 1.149 182 P CA 1.080 64.154 63.100 -0.044 0.000 0.817 182 P CB 0.162 31.811 31.700 -0.086 0.000 0.785 183 R N -1.954 118.484 120.500 -0.104 0.000 2.310 183 R HA 0.120 4.461 4.340 0.002 0.000 0.202 183 R C 0.248 176.551 176.300 0.005 0.000 0.933 183 R CA -0.067 55.962 56.100 -0.119 0.000 1.054 183 R CB -0.591 29.420 30.300 -0.482 0.000 0.985 183 R HN 0.195 nan 8.270 nan 0.000 0.489 184 C N 0.537 119.845 119.300 0.014 0.000 2.265 184 C HA 0.229 4.690 4.460 0.002 0.000 0.332 184 C C 1.848 176.816 174.990 -0.038 0.000 1.248 184 C CA -0.693 58.361 59.018 0.061 0.000 1.727 184 C CB 0.569 28.424 27.740 0.192 0.000 2.348 184 C HN 0.282 nan 8.230 nan 0.000 0.519 185 V N 5.943 125.795 119.914 -0.104 0.000 3.306 185 V HA 0.212 4.333 4.120 0.002 0.000 0.264 185 V C 1.757 177.894 176.094 0.072 0.000 1.149 185 V CA 2.060 64.212 62.300 -0.247 0.000 1.143 185 V CB -0.108 31.582 31.823 -0.222 0.000 0.767 185 V HN 1.066 nan 8.190 nan 0.000 0.476 186 G N -0.638 108.238 108.800 0.126 0.000 3.448 186 G HA2 0.068 4.029 3.960 0.002 0.000 0.261 186 G HA3 0.068 4.029 3.960 0.002 0.000 0.261 186 G C 1.178 176.175 174.900 0.161 0.000 1.173 186 G CA -0.369 44.826 45.100 0.158 0.000 0.835 186 G HN 0.418 nan 8.290 nan 0.000 0.534 187 R N -0.215 120.305 120.500 0.034 0.000 2.357 187 R HA 0.155 4.496 4.340 0.002 0.000 0.202 187 R C 1.929 177.839 176.300 -0.651 0.000 1.047 187 R CA 0.093 55.933 56.100 -0.434 0.000 1.034 187 R CB -0.089 29.913 30.300 -0.497 0.000 0.875 187 R HN 0.461 nan 8.270 nan 0.000 0.473 188 I N 0.681 121.052 120.570 -0.331 0.000 2.756 188 I HA -0.209 3.962 4.170 0.002 0.000 0.262 188 I C 1.245 177.286 176.117 -0.126 0.000 1.225 188 I CA 1.136 62.358 61.300 -0.130 0.000 1.472 188 I CB 0.211 38.243 38.000 0.054 0.000 1.094 188 I HN 0.168 nan 8.210 nan 0.000 0.454 189 Q N 0.579 120.260 119.800 -0.200 0.000 2.360 189 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 189 Q C 1.585 177.206 176.000 -0.631 0.000 0.915 189 Q CA 0.270 55.955 55.803 -0.197 0.000 0.943 189 Q CB -0.164 28.641 28.738 0.112 0.000 1.064 189 Q HN 0.772 nan 8.270 nan 0.000 0.511 190 W N 0.098 120.677 121.300 -1.200 0.000 2.308 190 W HA -0.176 4.485 4.660 0.002 0.000 0.301 190 W C 1.160 177.337 176.519 -0.570 0.000 1.220 190 W CA 1.365 57.769 57.345 -1.569 0.000 1.240 190 W CB -1.314 27.458 29.460 -1.147 0.000 1.142 190 W HN 0.103 nan 8.180 nan 0.000 0.521 191 G N 1.049 109.072 108.800 -1.295 0.000 2.650 191 G HA2 -0.186 3.775 3.960 0.002 0.000 0.214 191 G HA3 -0.186 3.775 3.960 0.002 0.000 0.214 191 G C 1.172 175.826 174.900 -0.410 0.000 1.136 191 G CA 0.094 44.545 45.100 -1.082 0.000 0.789 191 G HN 0.275 nan 8.290 nan 0.000 0.536 192 K N 0.228 120.493 120.400 -0.225 0.000 3.000 192 K HA 0.413 4.734 4.320 0.002 0.000 0.239 192 K C -0.967 175.738 176.600 0.176 0.000 1.269 192 K CA -0.540 55.741 56.287 -0.009 0.000 1.220 192 K CB -0.107 32.415 32.500 0.037 0.000 1.645 192 K HN 0.126 nan 8.250 nan 0.000 0.423 193 L N 1.469 122.797 121.223 0.175 0.000 2.329 193 L HA 0.379 4.720 4.340 0.002 0.000 0.279 193 L C -0.936 175.955 176.870 0.036 0.000 1.014 193 L CA -0.386 54.588 54.840 0.224 0.000 0.814 193 L CB 1.759 44.031 42.059 0.355 0.000 1.257 193 L HN 0.169 nan 8.230 nan 0.000 0.424 194 Q N 3.443 123.213 119.800 -0.050 0.000 2.430 194 Q HA 0.463 4.804 4.340 0.002 0.000 0.245 194 Q C -1.613 174.103 176.000 -0.474 0.000 1.021 194 Q CA -0.360 55.258 55.803 -0.308 0.000 0.867 194 Q CB 0.957 29.430 28.738 -0.443 0.000 1.210 194 Q HN 0.531 nan 8.270 nan 0.000 0.487 195 V N 5.356 125.038 119.914 -0.387 0.000 2.461 195 V HA 0.356 4.478 4.120 0.002 0.000 0.275 195 V C -0.390 175.427 176.094 -0.462 0.000 1.047 195 V CA -0.305 61.801 62.300 -0.323 0.000 0.955 195 V CB 0.196 31.911 31.823 -0.180 0.000 0.988 195 V HN 0.614 nan 8.190 nan 0.000 0.471 196 F N 2.677 122.501 119.950 -0.211 0.000 2.388 196 F HA 0.348 4.876 4.527 0.002 0.000 0.358 196 F C 0.442 176.089 175.800 -0.255 0.000 1.122 196 F CA -1.048 56.821 58.000 -0.218 0.000 1.056 196 F CB 1.155 40.028 39.000 -0.212 0.000 1.155 196 F HN 0.445 nan 8.300 nan 0.000 0.461 197 D N 3.379 123.759 120.400 -0.034 0.000 2.352 197 D HA 0.347 4.988 4.640 0.002 0.000 0.245 197 D C 0.106 176.264 176.300 -0.238 0.000 1.224 197 D CA 0.227 54.141 54.000 -0.142 0.000 0.879 197 D CB 1.108 41.857 40.800 -0.085 0.000 1.057 197 D HN 0.617 nan 8.370 nan 0.000 0.491 198 A N 4.413 126.915 122.820 -0.529 0.000 2.637 198 A HA 0.178 4.500 4.320 0.002 0.000 0.293 198 A C 1.485 178.724 177.584 -0.574 0.000 1.216 198 A CA -0.408 51.029 52.037 -1.000 0.000 0.956 198 A CB 0.125 17.969 19.000 -1.928 0.000 1.174 198 A HN 0.486 nan 8.150 nan 0.000 0.525 199 R N 0.809 121.140 120.500 -0.282 0.000 2.316 199 R HA -0.040 4.301 4.340 0.002 0.000 0.202 199 R C 0.790 177.052 176.300 -0.064 0.000 1.029 199 R CA 1.191 57.218 56.100 -0.121 0.000 1.018 199 R CB 0.086 30.371 30.300 -0.026 0.000 0.888 199 R HN 0.630 nan 8.270 nan 0.000 0.471 200 D N -0.729 119.642 120.400 -0.048 0.000 2.342 200 D HA -0.037 4.604 4.640 0.002 0.000 0.221 200 D C -0.116 176.219 176.300 0.059 0.000 1.101 200 D CA -0.329 53.689 54.000 0.029 0.000 0.837 200 D CB -0.527 40.308 40.800 0.060 0.000 0.938 200 D HN 0.005 nan 8.370 nan 0.000 0.508 201 C N 1.098 120.388 119.300 -0.017 0.000 2.642 201 C HA 0.247 4.708 4.460 0.002 0.000 0.420 201 C C 1.575 176.620 174.990 0.092 0.000 1.349 201 C CA -0.197 58.836 59.018 0.024 0.000 1.821 201 C CB -0.358 27.301 27.740 -0.135 0.000 2.637 201 C HN 0.361 nan 8.230 nan 0.000 0.605 202 R N 2.164 122.801 120.500 0.228 0.000 2.435 202 R HA 0.182 4.523 4.340 0.002 0.000 0.221 202 R C 0.395 176.911 176.300 0.360 0.000 0.885 202 R CA 0.291 56.581 56.100 0.316 0.000 1.018 202 R CB 0.228 30.642 30.300 0.189 0.000 1.259 202 R HN 0.782 nan 8.270 nan 0.000 0.597 203 S N -1.217 114.675 115.700 0.320 0.000 2.661 203 S HA 0.614 5.085 4.470 0.002 0.000 0.285 203 S C 0.585 175.343 174.600 0.263 0.000 1.138 203 S CA -0.447 57.903 58.200 0.250 0.000 0.855 203 S CB 1.979 65.276 63.200 0.162 0.000 1.136 203 S HN 0.022 nan 8.310 nan 0.000 0.484 204 A N 0.294 123.229 122.820 0.191 0.000 1.968 204 A HA -0.019 4.302 4.320 0.002 0.000 0.217 204 A C 2.114 179.675 177.584 -0.039 0.000 1.169 204 A CA 1.865 53.985 52.037 0.138 0.000 0.638 204 A CB -1.092 18.050 19.000 0.235 0.000 0.812 204 A HN 0.846 nan 8.150 nan 0.000 0.446 205 Q N 0.610 120.452 119.800 0.070 0.000 2.050 205 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 205 Q C 1.759 177.748 176.000 -0.017 0.000 0.980 205 Q CA 2.369 58.169 55.803 -0.004 0.000 0.840 205 Q CB -0.394 28.431 28.738 0.145 0.000 0.898 205 Q HN 0.749 nan 8.270 nan 0.000 0.424 206 E N -0.452 119.790 120.200 0.070 0.000 2.106 206 E HA -0.165 4.186 4.350 0.002 0.000 0.192 206 E C 2.096 178.815 176.600 0.198 0.000 0.984 206 E CA 1.069 57.532 56.400 0.106 0.000 0.806 206 E CB -0.196 29.614 29.700 0.183 0.000 0.750 206 E HN 0.434 nan 8.360 nan 0.000 0.458 207 M N 0.178 119.868 119.600 0.151 0.000 2.080 207 M HA -0.186 4.295 4.480 0.002 0.000 0.260 207 M C 2.249 178.601 176.300 0.087 0.000 1.068 207 M CA 1.421 56.786 55.300 0.107 0.000 1.109 207 M CB -0.275 32.232 32.600 -0.155 0.000 1.342 207 M HN 0.125 nan 8.290 nan 0.000 0.405 208 F N 0.980 120.737 119.950 -0.322 0.000 2.161 208 F HA -0.209 4.319 4.527 0.002 0.000 0.300 208 F C 2.220 177.913 175.800 -0.177 0.000 1.089 208 F CA 1.898 59.656 58.000 -0.404 0.000 1.282 208 F CB -0.802 37.631 39.000 -0.945 0.000 1.010 208 F HN 0.082 nan 8.300 nan 0.000 0.485 209 T N -0.538 113.859 114.554 -0.261 0.000 2.708 209 T HA -0.232 4.119 4.350 0.002 0.000 0.266 209 T C 1.717 176.237 174.700 -0.299 0.000 1.037 209 T CA 1.862 63.755 62.100 -0.345 0.000 1.146 209 T CB -0.791 67.918 68.868 -0.266 0.000 0.865 209 T HN 0.280 nan 8.240 nan 0.000 0.435 210 Y N 1.007 121.223 120.300 -0.141 0.000 2.165 210 Y HA -0.055 4.496 4.550 0.002 0.000 0.286 210 Y C 2.216 178.023 175.900 -0.154 0.000 1.155 210 Y CA 0.634 58.645 58.100 -0.148 0.000 1.164 210 Y CB -0.557 37.886 38.460 -0.027 0.000 0.978 210 Y HN 0.200 nan 8.280 nan 0.000 0.513 211 I N -1.677 118.947 120.570 0.089 0.000 2.202 211 I HA -0.348 3.823 4.170 0.002 0.000 0.242 211 I C 2.293 178.333 176.117 -0.128 0.000 1.091 211 I CA 1.040 62.345 61.300 0.009 0.000 1.368 211 I CB -0.478 37.537 38.000 0.026 0.000 1.058 211 I HN 0.245 nan 8.210 nan 0.000 0.410 212 C N 0.722 119.823 119.300 -0.331 0.000 2.425 212 C HA -0.131 4.330 4.460 0.002 0.000 0.277 212 C C 2.576 177.446 174.990 -0.199 0.000 1.280 212 C CA 0.826 59.645 59.018 -0.331 0.000 1.744 212 C CB -1.457 25.959 27.740 -0.541 0.000 1.989 212 C HN 0.546 nan 8.230 nan 0.000 0.491 213 N N -0.125 118.437 118.700 -0.229 0.000 2.188 213 N HA -0.109 4.632 4.740 0.002 0.000 0.184 213 N C 1.427 176.812 175.510 -0.207 0.000 1.018 213 N CA 1.264 54.172 53.050 -0.238 0.000 0.858 213 N CB -0.766 37.506 38.487 -0.359 0.000 0.989 213 N HN 0.739 nan 8.380 nan 0.000 0.426 214 H N 0.618 119.499 119.070 -0.316 0.000 2.290 214 H HA 0.025 4.582 4.556 0.002 0.000 0.298 214 H C 2.034 177.376 175.328 0.022 0.000 1.087 214 H CA 1.750 57.696 56.048 -0.169 0.000 1.291 214 H CB -0.123 29.583 29.762 -0.094 0.000 1.369 214 H HN 0.086 nan 8.280 nan 0.000 0.492 215 I N 0.443 121.134 120.570 0.201 0.000 2.264 215 I HA -0.279 3.893 4.170 0.002 0.000 0.248 215 I C 2.582 178.758 176.117 0.098 0.000 1.111 215 I CA 1.391 62.771 61.300 0.133 0.000 1.382 215 I CB -0.254 37.758 38.000 0.020 0.000 1.060 215 I HN 0.315 nan 8.210 nan 0.000 0.418 216 K N 0.012 120.444 120.400 0.054 0.000 2.001 216 K HA -0.229 4.092 4.320 0.002 0.000 0.208 216 K C 2.279 178.930 176.600 0.085 0.000 1.048 216 K CA 1.692 58.005 56.287 0.042 0.000 0.932 216 K CB -0.314 32.189 32.500 0.005 0.000 0.715 216 K HN 0.188 nan 8.250 nan 0.000 0.437 217 Y N 1.021 121.338 120.300 0.028 0.000 2.097 217 Y HA -0.288 4.263 4.550 0.002 0.000 0.282 217 Y C 2.010 177.968 175.900 0.096 0.000 1.152 217 Y CA 1.805 59.960 58.100 0.092 0.000 1.136 217 Y CB -0.527 38.074 38.460 0.235 0.000 0.975 217 Y HN 0.108 nan 8.280 nan 0.000 0.498 218 A N -0.515 122.410 122.820 0.175 0.000 1.858 218 A HA -0.203 4.119 4.320 0.002 0.000 0.216 218 A C 2.248 179.862 177.584 0.050 0.000 1.190 218 A CA 2.479 54.587 52.037 0.118 0.000 0.617 218 A CB -1.470 17.693 19.000 0.272 0.000 0.827 218 A HN 0.538 nan 8.150 nan 0.000 0.443 219 T N -0.163 114.434 114.554 0.072 0.000 2.684 219 T HA -0.166 4.185 4.350 0.002 0.000 0.267 219 T C 1.146 175.846 174.700 0.001 0.000 1.036 219 T CA 1.561 63.695 62.100 0.057 0.000 1.148 219 T CB -0.471 68.430 68.868 0.055 0.000 0.863 219 T HN 0.676 nan 8.240 nan 0.000 0.436 220 N N 0.866 119.541 118.700 -0.043 0.000 2.716 220 N HA -0.258 4.483 4.740 0.002 0.000 0.250 220 N C -0.072 175.408 175.510 -0.049 0.000 1.033 220 N CA 0.741 53.743 53.050 -0.081 0.000 0.727 220 N CB -1.292 37.099 38.487 -0.159 0.000 0.950 220 N HN 0.547 nan 8.380 nan 0.000 0.541 221 R N -2.584 117.901 120.500 -0.025 0.000 3.863 221 R HA -0.212 4.130 4.340 0.002 0.000 0.313 221 R C 1.234 177.520 176.300 -0.023 0.000 1.202 221 R CA 1.288 57.375 56.100 -0.021 0.000 0.852 221 R CB -1.899 28.386 30.300 -0.026 0.000 1.292 221 R HN 0.978 nan 8.270 nan 0.000 0.519 222 G N -0.624 108.168 108.800 -0.013 0.000 2.238 222 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 222 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 222 G C -0.111 174.773 174.900 -0.027 0.000 0.996 222 G CA 0.026 45.120 45.100 -0.010 0.000 0.632 222 G HN 0.324 nan 8.290 nan 0.000 0.503 223 N N 1.732 120.402 118.700 -0.051 0.000 3.234 223 N HA 0.360 5.102 4.740 0.002 0.000 0.272 223 N C 0.768 176.231 175.510 -0.077 0.000 1.254 223 N CA -0.201 52.796 53.050 -0.088 0.000 1.087 223 N CB -0.166 38.267 38.487 -0.090 0.000 1.356 223 N HN 0.419 nan 8.380 nan 0.000 0.511 224 L N 1.955 123.160 121.223 -0.031 0.000 2.543 224 L HA 0.077 4.418 4.340 0.002 0.000 0.285 224 L C 0.650 177.604 176.870 0.140 0.000 1.236 224 L CA 0.486 55.377 54.840 0.085 0.000 0.871 224 L CB 0.160 42.364 42.059 0.242 0.000 1.121 224 L HN 0.179 nan 8.230 nan 0.000 0.501 225 R N 1.416 122.008 120.500 0.154 0.000 2.575 225 R HA 0.364 4.705 4.340 0.002 0.000 0.293 225 R C -0.800 175.663 176.300 0.273 0.000 0.983 225 R CA -0.680 55.540 56.100 0.200 0.000 0.887 225 R CB 2.004 32.255 30.300 -0.081 0.000 1.184 225 R HN 0.569 nan 8.270 nan 0.000 0.445 226 S N 1.387 117.266 115.700 0.297 0.000 2.549 226 S HA 0.493 4.964 4.470 0.002 0.000 0.283 226 S C -0.156 174.520 174.600 0.127 0.000 1.320 226 S CA -0.311 57.958 58.200 0.114 0.000 1.058 226 S CB 1.216 64.412 63.200 -0.007 0.000 0.882 226 S HN 0.721 nan 8.310 nan 0.000 0.498 227 A N 2.316 125.177 122.820 0.068 0.000 2.610 227 A HA 0.838 5.160 4.320 0.002 0.000 0.291 227 A C -1.319 176.327 177.584 0.103 0.000 1.086 227 A CA -0.706 51.325 52.037 -0.010 0.000 0.677 227 A CB 1.191 20.140 19.000 -0.084 0.000 1.278 227 A HN 0.821 nan 8.150 nan 0.000 0.414 228 I N 0.136 120.765 120.570 0.098 0.000 2.752 228 I HA 0.627 4.798 4.170 0.002 0.000 0.295 228 I C -1.287 174.973 176.117 0.238 0.000 1.219 228 I CA -0.154 61.323 61.300 0.296 0.000 1.030 228 I CB 2.446 40.553 38.000 0.179 0.000 1.259 228 I HN 0.593 nan 8.210 nan 0.000 0.423 229 T N 6.273 120.986 114.554 0.265 0.000 2.809 229 T HA 0.408 4.760 4.350 0.002 0.000 0.296 229 T C -0.670 173.843 174.700 -0.312 0.000 1.015 229 T CA -0.339 61.750 62.100 -0.019 0.000 0.954 229 T CB 1.313 70.141 68.868 -0.067 0.000 0.950 229 T HN 0.261 nan 8.240 nan 0.000 0.450 230 V N 5.344 125.029 119.914 -0.382 0.000 2.348 230 V HA 0.437 4.558 4.120 0.002 0.000 0.270 230 V C -0.200 175.612 176.094 -0.470 0.000 1.037 230 V CA -0.672 61.403 62.300 -0.374 0.000 0.872 230 V CB -0.347 31.207 31.823 -0.448 0.000 1.002 230 V HN 0.700 nan 8.190 nan 0.000 0.464 231 F N 5.373 125.236 119.950 -0.145 0.000 2.348 231 F HA 0.499 5.027 4.527 0.002 0.000 0.308 231 F C -1.773 173.987 175.800 -0.067 0.000 1.175 231 F CA -2.432 55.419 58.000 -0.249 0.000 1.080 231 F CB 0.130 38.944 39.000 -0.310 0.000 1.341 231 F HN 0.288 nan 8.300 nan 0.000 0.518 232 P HA 0.000 nan 4.420 nan 0.000 0.265 232 P C -1.050 176.363 177.300 0.190 0.000 1.187 232 P CA -0.152 63.012 63.100 0.106 0.000 0.766 232 P CB 0.226 31.974 31.700 0.079 0.000 0.820 233 Q N 2.577 122.400 119.800 0.038 0.000 2.535 233 Q HA 0.140 4.481 4.340 0.002 0.000 0.228 233 Q C 0.145 176.033 176.000 -0.186 0.000 1.062 233 Q CA -0.620 54.943 55.803 -0.400 0.000 0.967 233 Q CB 0.569 28.826 28.738 -0.801 0.000 1.273 233 Q HN 0.293 nan 8.270 nan 0.000 0.554 234 R N 0.159 120.507 120.500 -0.255 0.000 2.442 234 R HA 0.220 4.562 4.340 0.002 0.000 0.291 234 R C -1.384 174.850 176.300 -0.109 0.000 1.069 234 R CA -0.189 55.839 56.100 -0.121 0.000 1.022 234 R CB 0.403 30.627 30.300 -0.126 0.000 0.976 234 R HN 0.678 nan 8.270 nan 0.000 0.443 235 C N 6.252 125.523 119.300 -0.048 0.000 2.456 235 C HA 0.440 4.901 4.460 0.002 0.000 0.325 235 C C -2.267 172.709 174.990 -0.024 0.000 1.217 235 C CA -1.722 57.276 59.018 -0.034 0.000 1.687 235 C CB 1.537 29.274 27.740 -0.004 0.000 2.270 235 C HN 0.754 nan 8.230 nan 0.000 0.499 236 P HA 0.143 nan 4.420 nan 0.000 0.257 236 P C 0.676 177.973 177.300 -0.004 0.000 1.162 236 P CA 1.676 64.770 63.100 -0.009 0.000 0.762 236 P CB 0.056 31.755 31.700 -0.002 0.000 0.753 237 G N 2.305 111.102 108.800 -0.006 0.000 2.323 237 G HA2 -0.287 3.674 3.960 0.002 0.000 0.292 237 G HA3 -0.287 3.674 3.960 0.002 0.000 0.292 237 G C 0.051 174.948 174.900 -0.005 0.000 1.040 237 G CA 0.158 45.256 45.100 -0.004 0.000 0.942 237 G HN 0.778 nan 8.290 nan 0.000 0.506 238 R N -0.771 119.723 120.500 -0.009 0.000 2.594 238 R HA 0.554 4.896 4.340 0.002 0.000 0.265 238 R C 0.707 176.993 176.300 -0.023 0.000 1.070 238 R CA -0.190 55.902 56.100 -0.013 0.000 0.909 238 R CB 0.754 31.053 30.300 -0.001 0.000 1.243 238 R HN 0.623 nan 8.270 nan 0.000 0.455 239 G N 1.613 110.388 108.800 -0.042 0.000 2.636 239 G HA2 0.103 4.064 3.960 0.002 0.000 0.246 239 G HA3 0.103 4.064 3.960 0.002 0.000 0.246 239 G C -0.573 174.289 174.900 -0.064 0.000 1.216 239 G CA -0.330 44.739 45.100 -0.052 0.000 0.854 239 G HN 0.600 nan 8.290 nan 0.000 0.572 240 D N -0.690 119.687 120.400 -0.039 0.000 2.340 240 D HA 0.312 4.954 4.640 0.002 0.000 0.251 240 D C -0.576 175.704 176.300 -0.033 0.000 1.080 240 D CA 0.151 54.157 54.000 0.010 0.000 0.971 240 D CB 1.388 42.212 40.800 0.040 0.000 1.137 240 D HN 0.074 nan 8.370 nan 0.000 0.475 241 F N 1.069 121.031 119.950 0.020 0.000 2.404 241 F HA 0.323 4.851 4.527 0.002 0.000 0.345 241 F C 0.823 176.627 175.800 0.006 0.000 1.110 241 F CA -0.131 57.861 58.000 -0.013 0.000 1.130 241 F CB 0.826 39.800 39.000 -0.044 0.000 1.129 241 F HN -0.167 nan 8.300 nan 0.000 0.500 242 R N 4.053 124.665 120.500 0.186 0.000 2.698 242 R HA 0.511 4.852 4.340 0.002 0.000 0.275 242 R C -1.330 175.106 176.300 0.226 0.000 1.001 242 R CA -0.835 55.383 56.100 0.198 0.000 0.896 242 R CB 2.208 32.651 30.300 0.237 0.000 1.218 242 R HN 0.627 nan 8.270 nan 0.000 0.462 243 I N 2.158 122.848 120.570 0.199 0.000 2.330 243 I HA 0.164 4.335 4.170 0.002 0.000 0.289 243 I C 0.492 176.810 176.117 0.336 0.000 1.001 243 I CA -0.452 60.966 61.300 0.197 0.000 1.193 243 I CB 1.175 39.228 38.000 0.088 0.000 1.345 243 I HN 0.517 nan 8.210 nan 0.000 0.461 244 W N 3.473 124.809 121.300 0.060 0.000 2.402 244 W HA -0.082 4.579 4.660 0.002 0.000 0.286 244 W C 1.010 177.627 176.519 0.164 0.000 1.221 244 W CA 0.042 57.487 57.345 0.167 0.000 1.257 244 W CB -0.940 28.614 29.460 0.156 0.000 1.120 244 W HN 0.407 nan 8.180 nan 0.000 0.551 245 N N 0.037 118.891 118.700 0.257 0.000 2.416 245 N HA 0.001 4.742 4.740 0.002 0.000 0.246 245 N C 1.352 176.922 175.510 0.101 0.000 1.260 245 N CA 0.923 54.051 53.050 0.129 0.000 0.897 245 N CB 0.622 39.124 38.487 0.026 0.000 1.110 245 N HN -0.088 nan 8.380 nan 0.000 0.439 246 S N 0.094 115.843 115.700 0.082 0.000 2.446 246 S HA 0.043 4.514 4.470 0.002 0.000 0.225 246 S C 0.326 174.922 174.600 -0.007 0.000 1.016 246 S CA 0.457 58.696 58.200 0.065 0.000 0.943 246 S CB 0.161 63.429 63.200 0.112 0.000 0.786 246 S HN 0.621 nan 8.310 nan 0.000 0.508 247 Q N -0.650 119.126 119.800 -0.040 0.000 2.456 247 Q HA 0.497 4.838 4.340 0.002 0.000 0.283 247 Q C 0.133 176.034 176.000 -0.165 0.000 1.084 247 Q CA -0.550 55.182 55.803 -0.119 0.000 0.801 247 Q CB 2.025 30.715 28.738 -0.079 0.000 1.434 247 Q HN 0.132 nan 8.270 nan 0.000 0.419 248 L N 0.265 121.360 121.223 -0.213 0.000 2.083 248 L HA -0.011 4.330 4.340 0.002 0.000 0.209 248 L C 0.944 177.657 176.870 -0.262 0.000 1.083 248 L CA 0.981 55.701 54.840 -0.200 0.000 0.752 248 L CB 0.063 41.998 42.059 -0.207 0.000 0.899 248 L HN 0.284 nan 8.230 nan 0.000 0.433 249 V N 1.082 120.733 119.914 -0.438 0.000 2.378 249 V HA 0.495 4.616 4.120 0.002 0.000 0.288 249 V C -0.650 174.881 176.094 -0.938 0.000 1.016 249 V CA -0.480 61.413 62.300 -0.678 0.000 0.840 249 V CB 1.275 32.625 31.823 -0.789 0.000 0.994 249 V HN 0.160 nan 8.190 nan 0.000 0.431 250 R N 4.756 124.883 120.500 -0.621 0.000 2.740 250 R HA 0.453 4.794 4.340 0.002 0.000 0.273 250 R C -1.888 174.215 176.300 -0.327 0.000 0.998 250 R CA -0.672 55.179 56.100 -0.416 0.000 0.900 250 R CB 2.250 32.462 30.300 -0.146 0.000 1.223 250 R HN 0.682 nan 8.270 nan 0.000 0.466 251 Y N 0.460 120.793 120.300 0.056 0.000 2.308 251 Y HA 0.389 4.940 4.550 0.002 0.000 0.329 251 Y C 0.968 176.858 175.900 -0.017 0.000 1.111 251 Y CA -0.617 57.521 58.100 0.064 0.000 1.179 251 Y CB 1.134 39.700 38.460 0.176 0.000 1.201 251 Y HN 0.699 nan 8.280 nan 0.000 0.483 252 A N 1.822 124.685 122.820 0.072 0.000 2.492 252 A HA 0.502 4.823 4.320 0.002 0.000 0.236 252 A C 0.666 178.035 177.584 -0.359 0.000 1.078 252 A CA 0.354 52.261 52.037 -0.216 0.000 0.773 252 A CB -0.280 18.485 19.000 -0.393 0.000 1.023 252 A HN 0.969 nan 8.150 nan 0.000 0.504 253 G N 0.338 108.900 108.800 -0.397 0.000 2.814 253 G HA2 0.530 4.491 3.960 0.002 0.000 0.300 253 G HA3 0.530 4.491 3.960 0.002 0.000 0.300 253 G C -1.208 173.549 174.900 -0.239 0.000 1.406 253 G CA -0.244 44.695 45.100 -0.269 0.000 1.041 253 G HN 0.479 nan 8.290 nan 0.000 0.532 254 Y N 1.449 121.770 120.300 0.036 0.000 2.404 254 Y HA 0.422 4.973 4.550 0.002 0.000 0.344 254 Y C 1.019 176.923 175.900 0.007 0.000 0.970 254 Y CA -1.160 56.958 58.100 0.030 0.000 1.180 254 Y CB 1.104 39.577 38.460 0.022 0.000 1.138 254 Y HN 0.437 nan 8.280 nan 0.000 0.510 255 R N 3.340 123.931 120.500 0.152 0.000 2.370 255 R HA 0.122 4.463 4.340 0.002 0.000 0.309 255 R C -0.152 176.192 176.300 0.073 0.000 1.059 255 R CA -0.284 55.867 56.100 0.085 0.000 0.981 255 R CB 0.374 30.709 30.300 0.059 0.000 0.972 255 R HN 0.591 nan 8.270 nan 0.000 0.437 256 Q N 2.105 121.936 119.800 0.052 0.000 2.317 256 Q HA -0.037 4.304 4.340 0.002 0.000 0.229 256 Q C 0.598 176.610 176.000 0.019 0.000 0.984 256 Q CA -0.119 55.702 55.803 0.031 0.000 0.911 256 Q CB 0.986 29.738 28.738 0.025 0.000 1.217 256 Q HN 0.668 nan 8.270 nan 0.000 0.501 257 Q N 1.068 120.872 119.800 0.008 0.000 2.096 257 Q HA -0.210 4.132 4.340 0.002 0.000 0.204 257 Q C 0.247 176.251 176.000 0.006 0.000 0.982 257 Q CA 2.121 57.926 55.803 0.004 0.000 0.850 257 Q CB 0.098 28.834 28.738 -0.003 0.000 0.901 257 Q HN 0.737 nan 8.270 nan 0.000 0.422 258 D N -1.875 118.529 120.400 0.007 0.000 2.346 258 D HA 0.104 4.745 4.640 0.002 0.000 0.248 258 D C 0.960 177.268 176.300 0.012 0.000 1.173 258 D CA 0.724 54.728 54.000 0.007 0.000 0.878 258 D CB -0.113 40.690 40.800 0.005 0.000 0.919 258 D HN 0.463 nan 8.370 nan 0.000 0.513 259 G N -0.138 108.672 108.800 0.016 0.000 2.245 259 G HA2 -0.363 3.598 3.960 0.002 0.000 0.264 259 G HA3 -0.363 3.598 3.960 0.002 0.000 0.264 259 G C 0.680 175.595 174.900 0.025 0.000 0.985 259 G CA 0.613 45.725 45.100 0.021 0.000 0.625 259 G HN 0.832 nan 8.290 nan 0.000 0.536 260 S N -1.038 114.676 115.700 0.022 0.000 2.641 260 S HA 0.719 5.190 4.470 0.002 0.000 0.261 260 S C -0.032 174.582 174.600 0.024 0.000 1.257 260 S CA 0.020 58.233 58.200 0.021 0.000 0.983 260 S CB 2.306 65.515 63.200 0.015 0.000 0.990 260 S HN 1.119 nan 8.310 nan 0.000 0.572 261 V N 1.011 120.932 119.914 0.013 0.000 2.577 261 V HA 0.495 4.616 4.120 0.002 0.000 0.303 261 V C -0.136 175.953 176.094 -0.008 0.000 1.042 261 V CA -0.734 61.572 62.300 0.010 0.000 0.872 261 V CB 1.568 33.382 31.823 -0.014 0.000 0.998 261 V HN 0.927 nan 8.190 nan 0.000 0.423 262 R N 3.227 123.756 120.500 0.049 0.000 2.202 262 R HA 0.654 4.996 4.340 0.002 0.000 0.334 262 R C 0.593 176.902 176.300 0.014 0.000 1.036 262 R CA 0.980 57.115 56.100 0.059 0.000 0.878 262 R CB 0.735 31.127 30.300 0.154 0.000 1.067 262 R HN 1.174 nan 8.270 nan 0.000 0.457 263 G N 2.979 111.692 108.800 -0.144 0.000 2.384 263 G HA2 -0.227 3.735 3.960 0.002 0.000 0.200 263 G HA3 -0.227 3.735 3.960 0.002 0.000 0.200 263 G C -1.448 173.148 174.900 -0.506 0.000 1.205 263 G CA -0.254 44.696 45.100 -0.251 0.000 1.116 263 G HN 0.600 nan 8.290 nan 0.000 0.547 264 D N 1.400 121.626 120.400 -0.291 0.000 2.359 264 D HA 0.586 5.227 4.640 0.002 0.000 0.230 264 D C -1.099 175.136 176.300 -0.108 0.000 1.118 264 D CA -2.012 51.846 54.000 -0.237 0.000 0.844 264 D CB 1.665 42.600 40.800 0.226 0.000 1.059 264 D HN -0.033 nan 8.370 nan 0.000 0.493 265 P HA -0.110 nan 4.420 nan 0.000 0.216 265 P C 0.929 178.243 177.300 0.024 0.000 1.150 265 P CA 1.179 64.263 63.100 -0.027 0.000 0.837 265 P CB 0.255 31.962 31.700 0.011 0.000 0.786 266 A N -0.661 122.197 122.820 0.063 0.000 2.125 266 A HA -0.145 4.176 4.320 0.002 0.000 0.219 266 A C 1.572 179.213 177.584 0.094 0.000 1.156 266 A CA 1.468 53.565 52.037 0.100 0.000 0.671 266 A CB -0.929 18.163 19.000 0.153 0.000 0.794 266 A HN 0.166 nan 8.150 nan 0.000 0.459 267 N N -0.621 118.120 118.700 0.068 0.000 2.234 267 N HA 0.148 4.889 4.740 0.002 0.000 0.227 267 N C 1.043 176.554 175.510 0.002 0.000 1.151 267 N CA 0.153 53.230 53.050 0.045 0.000 0.865 267 N CB 0.654 39.170 38.487 0.048 0.000 1.066 267 N HN 0.190 nan 8.380 nan 0.000 0.515 268 V N 0.918 120.835 119.914 0.005 0.000 2.343 268 V HA -0.222 3.900 4.120 0.002 0.000 0.247 268 V C 2.415 178.509 176.094 0.001 0.000 1.051 268 V CA 1.750 64.051 62.300 0.002 0.000 1.036 268 V CB -0.221 31.610 31.823 0.013 0.000 0.654 268 V HN 0.380 nan 8.190 nan 0.000 0.451 269 E N -0.252 119.947 120.200 -0.001 0.000 2.031 269 E HA -0.258 4.094 4.350 0.002 0.000 0.193 269 E C 2.179 178.694 176.600 -0.142 0.000 0.994 269 E CA 1.737 58.104 56.400 -0.054 0.000 0.800 269 E CB -0.180 29.518 29.700 -0.002 0.000 0.752 269 E HN 0.467 nan 8.360 nan 0.000 0.447 270 I N 0.877 121.380 120.570 -0.111 0.000 2.286 270 I HA -0.236 3.935 4.170 0.002 0.000 0.248 270 I C 2.147 178.210 176.117 -0.091 0.000 1.115 270 I CA 1.562 62.778 61.300 -0.139 0.000 1.392 270 I CB -0.396 37.579 38.000 -0.042 0.000 1.065 270 I HN 0.115 nan 8.210 nan 0.000 0.418 271 T N 0.215 114.745 114.554 -0.040 0.000 2.684 271 T HA -0.206 4.145 4.350 0.002 0.000 0.267 271 T C 1.751 176.535 174.700 0.140 0.000 1.036 271 T CA 1.898 64.024 62.100 0.043 0.000 1.148 271 T CB -0.268 68.626 68.868 0.042 0.000 0.863 271 T HN 0.470 nan 8.240 nan 0.000 0.436 272 E N 0.397 120.641 120.200 0.074 0.000 2.204 272 E HA 0.010 4.361 4.350 0.002 0.000 0.194 272 E C 2.147 178.786 176.600 0.064 0.000 0.989 272 E CA 0.563 57.012 56.400 0.082 0.000 0.824 272 E CB -0.164 29.557 29.700 0.036 0.000 0.756 272 E HN 0.415 nan 8.360 nan 0.000 0.477 273 L N 0.014 121.233 121.223 -0.006 0.000 2.072 273 L HA -0.182 4.160 4.340 0.002 0.000 0.205 273 L C 2.447 179.406 176.870 0.149 0.000 1.079 273 L CA 0.611 55.474 54.840 0.037 0.000 0.752 273 L CB -0.247 41.725 42.059 -0.145 0.000 0.906 273 L HN 0.310 nan 8.230 nan 0.000 0.436 274 C N -0.066 119.270 119.300 0.061 0.000 2.432 274 C HA -0.149 4.312 4.460 0.002 0.000 0.277 274 C C 2.717 177.886 174.990 0.299 0.000 1.249 274 C CA 0.460 59.513 59.018 0.058 0.000 1.725 274 C CB -0.578 27.043 27.740 -0.197 0.000 2.028 274 C HN 0.411 nan 8.230 nan 0.000 0.477 275 I N 0.375 121.178 120.570 0.390 0.000 2.127 275 I HA -0.283 3.888 4.170 0.002 0.000 0.241 275 I C 2.808 179.021 176.117 0.159 0.000 1.075 275 I CA 1.689 63.181 61.300 0.320 0.000 1.334 275 I CB -0.738 37.403 38.000 0.234 0.000 1.040 275 I HN 0.460 nan 8.210 nan 0.000 0.405 276 Q N 0.344 120.214 119.800 0.116 0.000 2.364 276 Q HA -0.235 4.106 4.340 0.002 0.000 0.209 276 Q C 1.154 177.081 176.000 -0.122 0.000 0.977 276 Q CA 1.531 57.333 55.803 -0.003 0.000 0.885 276 Q CB -0.010 28.716 28.738 -0.021 0.000 0.941 276 Q HN 0.616 nan 8.270 nan 0.000 0.464 277 H N -1.993 117.072 119.070 -0.008 0.000 2.517 277 H HA 0.244 4.801 4.556 0.002 0.000 0.282 277 H C 0.731 176.036 175.328 -0.038 0.000 1.023 277 H CA 0.708 56.722 56.048 -0.057 0.000 1.169 277 H CB 0.984 30.666 29.762 -0.134 0.000 1.454 277 H HN 0.438 nan 8.280 nan 0.000 0.556 278 G N -0.476 108.368 108.800 0.073 0.000 2.192 278 G HA2 -0.242 3.719 3.960 0.002 0.000 0.193 278 G HA3 -0.242 3.719 3.960 0.002 0.000 0.193 278 G C -0.133 174.842 174.900 0.125 0.000 0.999 278 G CA -0.263 44.869 45.100 0.053 0.000 0.659 278 G HN 0.338 nan 8.290 nan 0.000 0.503 279 W N 2.950 124.230 121.300 -0.035 0.000 2.266 279 W HA 0.656 5.317 4.660 0.002 0.000 0.317 279 W C 0.094 176.606 176.519 -0.011 0.000 1.310 279 W CA 0.208 57.536 57.345 -0.028 0.000 1.207 279 W CB 0.894 30.346 29.460 -0.014 0.000 1.199 279 W HN 0.019 nan 8.180 nan 0.000 0.544 280 T N 9.887 124.155 114.554 -0.477 0.000 2.727 280 T HA 0.211 4.562 4.350 0.002 0.000 0.298 280 T C -1.843 172.146 174.700 -1.186 0.000 0.942 280 T CA -0.888 60.855 62.100 -0.594 0.000 0.997 280 T CB 0.613 69.289 68.868 -0.320 0.000 0.917 280 T HN 0.300 nan 8.240 nan 0.000 0.487 281 P HA 0.290 nan 4.420 nan 0.000 0.275 281 P C 0.437 177.338 177.300 -0.665 0.000 1.270 281 P CA -0.333 61.960 63.100 -1.345 0.000 0.791 281 P CB 0.778 32.063 31.700 -0.692 0.000 1.089 282 G N -0.436 108.144 108.800 -0.365 0.000 4.110 282 G HA2 0.015 3.976 3.960 0.002 0.000 0.292 282 G HA3 0.015 3.976 3.960 0.002 0.000 0.292 282 G C 0.507 175.280 174.900 -0.211 0.000 1.020 282 G CA -0.220 44.766 45.100 -0.191 0.000 0.808 282 G HN 0.781 nan 8.290 nan 0.000 0.474 283 N N -0.696 117.649 118.700 -0.591 0.000 2.677 283 N HA -0.187 4.554 4.740 0.002 0.000 0.249 283 N C 0.465 175.961 175.510 -0.023 0.000 1.073 283 N CA 0.717 53.532 53.050 -0.392 0.000 0.737 283 N CB -1.335 36.998 38.487 -0.257 0.000 0.999 283 N HN 0.517 nan 8.380 nan 0.000 0.543 284 G N -0.778 108.147 108.800 0.208 0.000 2.597 284 G HA2 0.522 4.483 3.960 0.002 0.000 0.317 284 G HA3 0.522 4.483 3.960 0.002 0.000 0.317 284 G C 0.598 175.628 174.900 0.216 0.000 1.230 284 G CA -0.854 44.368 45.100 0.203 0.000 0.996 284 G HN 0.205 nan 8.290 nan 0.000 0.490 285 R N -1.084 119.452 120.500 0.059 0.000 2.223 285 R HA 0.146 4.487 4.340 0.002 0.000 0.198 285 R C -0.162 175.781 176.300 -0.595 0.000 0.984 285 R CA 0.613 56.589 56.100 -0.207 0.000 1.018 285 R CB 0.214 30.348 30.300 -0.278 0.000 0.945 285 R HN 0.387 nan 8.270 nan 0.000 0.479 286 F N 0.835 120.767 119.950 -0.031 0.000 2.623 286 F HA 0.257 4.785 4.527 0.002 0.000 0.361 286 F C -0.692 175.104 175.800 -0.007 0.000 1.469 286 F CA -1.119 56.619 58.000 -0.437 0.000 1.126 286 F CB 0.623 39.185 39.000 -0.729 0.000 1.221 286 F HN -0.303 nan 8.300 nan 0.000 0.536 287 D N 1.476 122.066 120.400 0.316 0.000 2.316 287 D HA 0.194 4.836 4.640 0.002 0.000 0.245 287 D C 0.122 176.679 176.300 0.429 0.000 1.171 287 D CA 0.156 54.392 54.000 0.394 0.000 0.856 287 D CB 1.931 43.002 40.800 0.452 0.000 1.090 287 D HN -0.077 nan 8.370 nan 0.000 0.476 288 V N 4.197 124.331 119.914 0.367 0.000 2.485 288 V HA -0.027 4.094 4.120 0.002 0.000 0.287 288 V C 1.029 177.147 176.094 0.041 0.000 1.022 288 V CA -0.213 62.181 62.300 0.155 0.000 1.067 288 V CB 0.101 31.972 31.823 0.080 0.000 0.967 288 V HN 0.363 nan 8.190 nan 0.000 0.479 289 L N 8.655 129.812 121.223 -0.110 0.000 2.461 289 L HA 0.270 4.611 4.340 0.002 0.000 0.272 289 L C -1.577 175.072 176.870 -0.369 0.000 1.197 289 L CA -1.245 53.392 54.840 -0.337 0.000 0.836 289 L CB 0.611 42.480 42.059 -0.317 0.000 1.105 289 L HN 0.489 nan 8.230 nan 0.000 0.477 290 P HA 0.137 nan 4.420 nan 0.000 0.274 290 P C -0.920 176.205 177.300 -0.291 0.000 1.237 290 P CA -0.412 62.436 63.100 -0.420 0.000 0.793 290 P CB 0.760 32.106 31.700 -0.590 0.000 0.977 291 L N 1.425 122.564 121.223 -0.141 0.000 2.349 291 L HA 0.246 4.587 4.340 0.002 0.000 0.275 291 L C 0.538 177.363 176.870 -0.075 0.000 1.115 291 L CA -0.701 54.109 54.840 -0.050 0.000 0.820 291 L CB 0.313 42.423 42.059 0.086 0.000 1.135 291 L HN 0.238 nan 8.230 nan 0.000 0.445 292 L N 5.162 126.335 121.223 -0.083 0.000 2.337 292 L HA 0.446 4.787 4.340 0.002 0.000 0.269 292 L C -0.545 176.231 176.870 -0.156 0.000 1.018 292 L CA 0.067 54.776 54.840 -0.217 0.000 0.876 292 L CB 0.716 42.608 42.059 -0.279 0.000 1.236 292 L HN 0.389 nan 8.230 nan 0.000 0.436 293 L N 3.784 124.974 121.223 -0.054 0.000 2.309 293 L HA 0.551 4.892 4.340 0.002 0.000 0.282 293 L C -0.126 176.702 176.870 -0.071 0.000 1.036 293 L CA -0.422 54.421 54.840 0.005 0.000 0.806 293 L CB 1.662 43.782 42.059 0.102 0.000 1.220 293 L HN 0.555 nan 8.230 nan 0.000 0.429 294 Q N 2.567 122.346 119.800 -0.034 0.000 2.330 294 Q HA 0.704 5.045 4.340 0.002 0.000 0.269 294 Q C -1.366 174.583 176.000 -0.084 0.000 1.022 294 Q CA -0.589 55.181 55.803 -0.055 0.000 0.796 294 Q CB 2.260 31.029 28.738 0.052 0.000 1.271 294 Q HN 0.775 nan 8.270 nan 0.000 0.450 295 A N 4.725 127.420 122.820 -0.208 0.000 2.294 295 A HA 0.726 5.047 4.320 0.002 0.000 0.330 295 A C -2.528 174.723 177.584 -0.555 0.000 1.133 295 A CA -1.893 49.779 52.037 -0.608 0.000 0.836 295 A CB 0.618 19.432 19.000 -0.310 0.000 1.190 295 A HN 0.637 nan 8.150 nan 0.000 0.492 296 P HA 0.073 nan 4.420 nan 0.000 0.261 296 P C -0.700 176.479 177.300 -0.202 0.000 1.183 296 P CA 0.905 63.773 63.100 -0.387 0.000 0.761 296 P CB 0.147 31.640 31.700 -0.344 0.000 0.785 297 D N -0.058 120.272 120.400 -0.116 0.000 3.012 297 D HA -0.157 4.485 4.640 0.002 0.000 0.222 297 D C -0.077 176.194 176.300 -0.048 0.000 1.167 297 D CA 1.185 55.150 54.000 -0.058 0.000 0.854 297 D CB -0.629 40.143 40.800 -0.046 0.000 1.107 297 D HN 0.442 nan 8.370 nan 0.000 0.421 298 E N 0.042 120.201 120.200 -0.068 0.000 2.212 298 E HA 0.482 4.833 4.350 0.002 0.000 0.270 298 E C -2.183 174.393 176.600 -0.040 0.000 0.956 298 E CA -1.871 54.496 56.400 -0.055 0.000 0.825 298 E CB 0.971 30.626 29.700 -0.074 0.000 1.167 298 E HN -0.060 nan 8.360 nan 0.000 0.400 299 P HA 0.035 nan 4.420 nan 0.000 0.267 299 P C -2.325 174.872 177.300 -0.172 0.000 1.201 299 P CA -0.572 62.490 63.100 -0.062 0.000 0.775 299 P CB -0.237 31.444 31.700 -0.032 0.000 0.854 300 P HA 0.100 nan 4.420 nan 0.000 0.272 300 P C -0.657 176.405 177.300 -0.396 0.000 1.223 300 P CA 0.279 63.035 63.100 -0.573 0.000 0.784 300 P CB 0.965 31.857 31.700 -1.347 0.000 0.923 301 E N 0.958 120.973 120.200 -0.309 0.000 2.256 301 E HA 0.451 4.802 4.350 0.002 0.000 0.267 301 E C -0.530 175.774 176.600 -0.493 0.000 0.892 301 E CA -1.015 55.169 56.400 -0.359 0.000 0.775 301 E CB 1.679 31.189 29.700 -0.317 0.000 1.207 301 E HN 0.370 nan 8.360 nan 0.000 0.420 302 L N 2.471 123.329 121.223 -0.609 0.000 2.326 302 L HA 0.436 4.777 4.340 0.002 0.000 0.278 302 L C -0.914 175.402 176.870 -0.924 0.000 1.092 302 L CA -0.219 54.289 54.840 -0.553 0.000 0.810 302 L CB 0.305 42.162 42.059 -0.337 0.000 1.153 302 L HN 0.426 nan 8.230 nan 0.000 0.439 303 F N 3.033 122.756 119.950 -0.378 0.000 2.573 303 F HA 0.434 4.963 4.527 0.002 0.000 0.316 303 F C -0.422 175.090 175.800 -0.479 0.000 1.148 303 F CA -0.450 57.172 58.000 -0.630 0.000 0.940 303 F CB 1.540 39.891 39.000 -1.083 0.000 1.214 303 F HN 0.150 nan 8.300 nan 0.000 0.448 304 L N 4.566 125.665 121.223 -0.208 0.000 2.276 304 L HA 0.367 4.708 4.340 0.002 0.000 0.286 304 L C -0.608 176.341 176.870 0.131 0.000 1.061 304 L CA -0.887 53.932 54.840 -0.035 0.000 0.807 304 L CB 0.702 42.776 42.059 0.024 0.000 1.177 304 L HN 0.362 nan 8.230 nan 0.000 0.429 305 L N 6.012 127.343 121.223 0.180 0.000 2.416 305 L HA 0.240 4.581 4.340 0.002 0.000 0.272 305 L C -1.889 175.087 176.870 0.176 0.000 1.161 305 L CA -1.618 53.374 54.840 0.253 0.000 0.845 305 L CB -0.091 42.045 42.059 0.127 0.000 1.119 305 L HN 0.328 nan 8.230 nan 0.000 0.464 306 P HA 0.115 nan 4.420 nan 0.000 0.267 306 P C -1.904 175.446 177.300 0.083 0.000 1.209 306 P CA -0.933 62.237 63.100 0.115 0.000 0.763 306 P CB 0.204 31.960 31.700 0.094 0.000 0.816 307 P HA -0.256 nan 4.420 nan 0.000 0.218 307 P C 1.067 178.398 177.300 0.053 0.000 1.152 307 P CA 1.567 64.709 63.100 0.070 0.000 0.857 307 P CB 0.052 31.795 31.700 0.071 0.000 0.787 308 E N -1.030 119.198 120.200 0.045 0.000 2.153 308 E HA -0.125 4.226 4.350 0.002 0.000 0.194 308 E C 1.921 178.536 176.600 0.024 0.000 0.988 308 E CA 0.897 57.316 56.400 0.031 0.000 0.811 308 E CB -0.937 28.779 29.700 0.027 0.000 0.746 308 E HN 0.282 nan 8.360 nan 0.000 0.466 309 L N -0.065 121.173 121.223 0.025 0.000 2.240 309 L HA 0.023 4.364 4.340 0.002 0.000 0.211 309 L C 0.282 177.162 176.870 0.016 0.000 1.106 309 L CA 0.215 55.063 54.840 0.013 0.000 0.793 309 L CB 0.134 42.193 42.059 -0.001 0.000 0.927 309 L HN -0.060 nan 8.230 nan 0.000 0.446 310 V N 2.254 122.182 119.914 0.023 0.000 2.322 310 V HA 0.118 4.239 4.120 0.002 0.000 0.258 310 V C 0.092 176.212 176.094 0.043 0.000 1.074 310 V CA -0.444 61.870 62.300 0.022 0.000 0.909 310 V CB 0.945 32.776 31.823 0.013 0.000 1.090 310 V HN 0.057 nan 8.190 nan 0.000 0.486 311 L N 5.755 127.007 121.223 0.049 0.000 2.331 311 L HA 0.468 4.809 4.340 0.002 0.000 0.278 311 L C 0.154 177.067 176.870 0.071 0.000 1.106 311 L CA 0.750 55.618 54.840 0.046 0.000 0.824 311 L CB 0.580 42.660 42.059 0.035 0.000 1.142 311 L HN 0.671 nan 8.230 nan 0.000 0.443 312 E N 3.211 123.434 120.200 0.038 0.000 2.336 312 E HA 0.613 4.964 4.350 0.002 0.000 0.267 312 E C -1.502 175.056 176.600 -0.069 0.000 0.906 312 E CA -1.035 55.388 56.400 0.038 0.000 0.781 312 E CB 2.432 32.179 29.700 0.078 0.000 1.261 312 E HN 0.353 nan 8.360 nan 0.000 0.436 313 V N 2.829 122.664 119.914 -0.132 0.000 2.444 313 V HA 0.349 4.471 4.120 0.002 0.000 0.294 313 V C -2.268 173.748 176.094 -0.130 0.000 1.022 313 V CA -1.888 60.266 62.300 -0.242 0.000 0.850 313 V CB 1.379 32.805 31.823 -0.661 0.000 0.992 313 V HN 0.561 nan 8.190 nan 0.000 0.426 314 P HA 0.300 nan 4.420 nan 0.000 0.276 314 P C -0.899 176.394 177.300 -0.011 0.000 1.230 314 P CA -0.190 62.867 63.100 -0.072 0.000 0.776 314 P CB 1.227 32.895 31.700 -0.054 0.000 0.888 315 L N 3.297 124.549 121.223 0.049 0.000 2.292 315 L HA 0.479 4.820 4.340 0.002 0.000 0.284 315 L C 1.076 178.111 176.870 0.275 0.000 1.065 315 L CA -0.270 54.676 54.840 0.177 0.000 0.806 315 L CB 0.697 42.929 42.059 0.289 0.000 1.175 315 L HN 0.524 nan 8.230 nan 0.000 0.431 316 E N 1.529 121.876 120.200 0.245 0.000 2.433 316 E HA 0.432 4.783 4.350 0.002 0.000 0.278 316 E C -1.448 175.203 176.600 0.085 0.000 0.976 316 E CA -0.959 55.596 56.400 0.258 0.000 0.793 316 E CB 2.233 32.038 29.700 0.174 0.000 1.311 316 E HN 0.488 nan 8.360 nan 0.000 0.460 317 H N 1.088 120.057 119.070 -0.168 0.000 2.492 317 H HA 0.263 4.821 4.556 0.002 0.000 0.345 317 H C -1.832 173.247 175.328 -0.415 0.000 1.136 317 H CA -2.317 53.471 56.048 -0.433 0.000 1.202 317 H CB 2.172 31.529 29.762 -0.674 0.000 1.524 317 H HN 0.431 nan 8.280 nan 0.000 0.506 318 P HA -0.126 nan 4.420 nan 0.000 0.217 318 P C 1.015 178.145 177.300 -0.284 0.000 1.150 318 P CA 1.780 64.419 63.100 -0.768 0.000 0.832 318 P CB 0.401 31.575 31.700 -0.875 0.000 0.787 319 T N -4.450 110.068 114.554 -0.059 0.000 2.999 319 T HA 0.155 4.506 4.350 0.002 0.000 0.247 319 T C 0.829 175.486 174.700 -0.071 0.000 1.012 319 T CA -0.183 61.912 62.100 -0.008 0.000 1.048 319 T CB -0.527 68.348 68.868 0.013 0.000 1.020 319 T HN -0.189 nan 8.240 nan 0.000 0.478 320 L N 3.629 124.758 121.223 -0.156 0.000 2.404 320 L HA 0.367 4.709 4.340 0.002 0.000 0.277 320 L C 1.377 177.878 176.870 -0.614 0.000 1.184 320 L CA -0.274 54.152 54.840 -0.690 0.000 1.013 320 L CB -0.212 41.041 42.059 -1.345 0.000 1.318 320 L HN 0.230 nan 8.230 nan 0.000 0.435 321 E N 2.286 122.293 120.200 -0.321 0.000 2.233 321 E HA -0.251 4.100 4.350 0.002 0.000 0.199 321 E C 1.722 178.303 176.600 -0.032 0.000 1.004 321 E CA 1.434 57.766 56.400 -0.113 0.000 0.819 321 E CB -0.058 29.643 29.700 0.000 0.000 0.738 321 E HN 0.807 nan 8.360 nan 0.000 0.478 322 W N -0.912 120.453 121.300 0.108 0.000 2.905 322 W HA 0.099 4.761 4.660 0.002 0.000 0.251 322 W C 1.619 178.206 176.519 0.113 0.000 1.305 322 W CA -0.463 56.934 57.345 0.087 0.000 1.465 322 W CB -1.031 28.459 29.460 0.050 0.000 1.122 322 W HN -0.129 nan 8.180 nan 0.000 0.659 323 F N 3.059 122.885 119.950 -0.206 0.000 2.095 323 F HA -0.163 4.365 4.527 0.002 0.000 0.298 323 F C 2.752 178.608 175.800 0.093 0.000 1.104 323 F CA 3.167 61.132 58.000 -0.059 0.000 1.232 323 F CB -0.643 38.173 39.000 -0.306 0.000 0.987 323 F HN -0.078 nan 8.300 nan 0.000 0.475 324 A N 0.273 123.248 122.820 0.258 0.000 1.917 324 A HA -0.203 4.118 4.320 0.002 0.000 0.219 324 A C 2.286 179.935 177.584 0.108 0.000 1.182 324 A CA 1.870 54.012 52.037 0.175 0.000 0.633 324 A CB -1.623 17.457 19.000 0.134 0.000 0.819 324 A HN 0.474 nan 8.150 nan 0.000 0.448 325 A N -1.339 121.557 122.820 0.127 0.000 2.225 325 A HA 0.085 4.406 4.320 0.002 0.000 0.215 325 A C 1.761 179.389 177.584 0.074 0.000 1.164 325 A CA 1.299 53.398 52.037 0.104 0.000 0.710 325 A CB -0.441 18.638 19.000 0.132 0.000 0.780 325 A HN 0.391 nan 8.150 nan 0.000 0.473 326 L N -1.170 120.075 121.223 0.037 0.000 2.313 326 L HA 0.137 4.478 4.340 0.002 0.000 0.214 326 L C 1.892 178.779 176.870 0.027 0.000 1.119 326 L CA 1.275 56.107 54.840 -0.015 0.000 0.809 326 L CB -0.853 41.091 42.059 -0.192 0.000 0.933 326 L HN 0.639 nan 8.230 nan 0.000 0.449 327 G N -0.405 108.413 108.800 0.029 0.000 2.198 327 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 327 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 327 G C 0.346 175.242 174.900 -0.008 0.000 1.025 327 G CA 0.386 45.508 45.100 0.037 0.000 0.769 327 G HN 0.297 nan 8.290 nan 0.000 0.507 328 L N -0.547 120.642 121.223 -0.056 0.000 2.418 328 L HA 0.803 5.144 4.340 0.002 0.000 0.265 328 L C 1.020 177.664 176.870 -0.376 0.000 1.143 328 L CA -0.564 54.166 54.840 -0.185 0.000 0.809 328 L CB 1.119 43.166 42.059 -0.020 0.000 1.124 328 L HN 0.613 nan 8.230 nan 0.000 0.456 329 R N 1.164 121.216 120.500 -0.747 0.000 2.728 329 R HA 0.499 4.840 4.340 0.002 0.000 0.274 329 R C -2.176 174.024 176.300 -0.167 0.000 1.030 329 R CA -1.026 54.811 56.100 -0.439 0.000 0.876 329 R CB 1.537 31.531 30.300 -0.510 0.000 1.259 329 R HN 0.637 nan 8.270 nan 0.000 0.468 330 W N 2.043 123.266 121.300 -0.129 0.000 3.167 330 W HA 0.353 5.014 4.660 0.002 0.000 0.324 330 W C -1.066 175.551 176.519 0.164 0.000 1.230 330 W CA -1.062 56.315 57.345 0.054 0.000 1.184 330 W CB 1.946 31.375 29.460 -0.051 0.000 1.414 330 W HN 0.709 nan 8.180 nan 0.000 0.551 331 Y N 1.262 121.459 120.300 -0.172 0.000 2.357 331 Y HA 0.491 5.042 4.550 0.002 0.000 0.340 331 Y C 0.837 176.925 175.900 0.313 0.000 1.260 331 Y CA 0.256 58.351 58.100 -0.008 0.000 1.425 331 Y CB 0.057 38.388 38.460 -0.216 0.000 1.326 331 Y HN 0.353 nan 8.280 nan 0.000 0.580 332 A N 1.877 124.961 122.820 0.440 0.000 1.930 332 A HA 0.064 4.385 4.320 0.002 0.000 0.215 332 A C 0.552 178.440 177.584 0.508 0.000 1.176 332 A CA 0.458 52.776 52.037 0.468 0.000 0.632 332 A CB -0.315 18.824 19.000 0.230 0.000 0.819 332 A HN 0.658 nan 8.150 nan 0.000 0.445 333 L N 2.006 123.467 121.223 0.397 0.000 2.262 333 L HA 0.398 4.739 4.340 0.002 0.000 0.288 333 L C -2.504 174.473 176.870 0.178 0.000 1.035 333 L CA -2.256 52.719 54.840 0.226 0.000 0.820 333 L CB 1.498 43.632 42.059 0.125 0.000 1.204 333 L HN 0.012 nan 8.230 nan 0.000 0.424 334 P HA 0.295 nan 4.420 nan 0.000 0.288 334 P C -1.389 175.804 177.300 -0.178 0.000 1.363 334 P CA -0.324 62.668 63.100 -0.179 0.000 0.837 334 P CB 1.200 32.478 31.700 -0.702 0.000 0.981 335 A N 4.698 127.406 122.820 -0.185 0.000 2.360 335 A HA 0.414 4.735 4.320 0.002 0.000 0.309 335 A C -0.163 177.178 177.584 -0.405 0.000 1.311 335 A CA -0.683 51.170 52.037 -0.306 0.000 0.805 335 A CB 0.786 19.618 19.000 -0.280 0.000 1.144 335 A HN 0.308 nan 8.150 nan 0.000 0.486 336 V N 3.123 122.631 119.914 -0.677 0.000 2.470 336 V HA 0.245 4.366 4.120 0.002 0.000 0.276 336 V C 1.192 176.878 176.094 -0.679 0.000 1.040 336 V CA 1.086 62.963 62.300 -0.706 0.000 1.008 336 V CB 0.977 32.224 31.823 -0.960 0.000 0.990 336 V HN 1.071 nan 8.190 nan 0.000 0.477 337 S N 1.899 117.412 115.700 -0.313 0.000 2.730 337 S HA 0.075 4.546 4.470 0.002 0.000 0.244 337 S C 0.798 175.382 174.600 -0.028 0.000 1.022 337 S CA -0.085 58.020 58.200 -0.159 0.000 1.014 337 S CB -0.130 63.008 63.200 -0.102 0.000 0.963 337 S HN 0.807 nan 8.310 nan 0.000 0.540 338 N N 0.916 119.609 118.700 -0.012 0.000 2.184 338 N HA 0.265 5.006 4.740 0.002 0.000 0.206 338 N C 0.121 175.684 175.510 0.089 0.000 1.151 338 N CA -0.273 52.806 53.050 0.049 0.000 0.878 338 N CB -0.186 38.334 38.487 0.056 0.000 1.014 338 N HN 0.357 nan 8.380 nan 0.000 0.512 339 M N 0.793 120.466 119.600 0.121 0.000 2.359 339 M HA 0.319 4.800 4.480 0.002 0.000 0.322 339 M C -0.342 176.085 176.300 0.213 0.000 1.166 339 M CA -0.809 54.596 55.300 0.174 0.000 1.067 339 M CB 2.090 34.824 32.600 0.223 0.000 1.523 339 M HN 0.062 nan 8.290 nan 0.000 0.467 340 L N 2.546 123.873 121.223 0.173 0.000 2.309 340 L HA 0.534 4.875 4.340 0.002 0.000 0.282 340 L C -1.309 175.673 176.870 0.186 0.000 1.036 340 L CA -0.869 54.071 54.840 0.167 0.000 0.806 340 L CB 1.249 43.357 42.059 0.081 0.000 1.220 340 L HN 0.581 nan 8.230 nan 0.000 0.429 341 L N 4.966 126.314 121.223 0.208 0.000 2.282 341 L HA 0.478 4.819 4.340 0.002 0.000 0.288 341 L C -0.597 176.326 176.870 0.087 0.000 1.033 341 L CA 0.256 55.138 54.840 0.070 0.000 0.807 341 L CB 1.176 43.276 42.059 0.068 0.000 1.209 341 L HN 0.656 nan 8.230 nan 0.000 0.423 342 E N 6.552 126.709 120.200 -0.070 0.000 2.165 342 E HA 0.403 4.754 4.350 0.002 0.000 0.266 342 E C -1.674 174.850 176.600 -0.126 0.000 0.889 342 E CA -0.447 55.923 56.400 -0.049 0.000 0.756 342 E CB 1.220 30.880 29.700 -0.067 0.000 1.131 342 E HN 0.706 nan 8.360 nan 0.000 0.411 343 I N 2.416 122.920 120.570 -0.110 0.000 2.478 343 I HA 0.287 4.458 4.170 0.002 0.000 0.287 343 I C 0.866 176.781 176.117 -0.337 0.000 1.042 343 I CA -0.801 60.282 61.300 -0.361 0.000 1.067 343 I CB 2.028 39.755 38.000 -0.455 0.000 1.233 343 I HN 0.787 nan 8.210 nan 0.000 0.431 344 G N 4.291 112.911 108.800 -0.300 0.000 2.422 344 G HA2 -0.120 3.841 3.960 0.002 0.000 0.301 344 G HA3 -0.120 3.841 3.960 0.002 0.000 0.301 344 G C 1.043 176.041 174.900 0.164 0.000 0.981 344 G CA 0.931 46.080 45.100 0.082 0.000 0.994 344 G HN 1.552 nan 8.290 nan 0.000 0.514 345 G N -2.056 106.782 108.800 0.064 0.000 2.225 345 G HA2 -0.247 3.714 3.960 0.002 0.000 0.254 345 G HA3 -0.247 3.714 3.960 0.002 0.000 0.254 345 G C 0.512 175.405 174.900 -0.011 0.000 0.988 345 G CA 0.464 45.603 45.100 0.065 0.000 0.625 345 G HN 1.224 nan 8.290 nan 0.000 0.527 346 L N 0.817 121.987 121.223 -0.087 0.000 2.375 346 L HA 0.613 4.954 4.340 0.002 0.000 0.271 346 L C 0.250 176.939 176.870 -0.302 0.000 1.107 346 L CA -0.482 54.194 54.840 -0.273 0.000 0.806 346 L CB 1.147 42.949 42.059 -0.428 0.000 1.146 346 L HN 0.216 nan 8.230 nan 0.000 0.447 347 E N 2.468 122.403 120.200 -0.441 0.000 2.199 347 E HA 0.395 4.746 4.350 0.002 0.000 0.265 347 E C -1.582 174.724 176.600 -0.490 0.000 0.882 347 E CA -0.456 55.759 56.400 -0.308 0.000 0.759 347 E CB 1.925 31.527 29.700 -0.163 0.000 1.148 347 E HN 0.259 nan 8.360 nan 0.000 0.412 348 F N 3.066 123.000 119.950 -0.026 0.000 2.307 348 F HA 0.304 4.832 4.527 0.002 0.000 0.369 348 F C -1.827 174.014 175.800 0.068 0.000 1.076 348 F CA -2.279 55.733 58.000 0.020 0.000 1.149 348 F CB 1.274 40.278 39.000 0.007 0.000 1.410 348 F HN 0.350 nan 8.300 nan 0.000 0.481 349 P HA -0.096 nan 4.420 nan 0.000 0.222 349 P C 0.004 177.420 177.300 0.192 0.000 1.147 349 P CA 0.865 64.052 63.100 0.145 0.000 0.790 349 P CB 0.416 32.174 31.700 0.096 0.000 0.780 350 A N -0.266 122.712 122.820 0.263 0.000 2.310 350 A HA 0.715 5.037 4.320 0.002 0.000 0.304 350 A C -0.322 177.516 177.584 0.423 0.000 1.231 350 A CA -0.296 51.913 52.037 0.287 0.000 0.799 350 A CB 0.629 19.740 19.000 0.185 0.000 1.162 350 A HN 0.015 nan 8.150 nan 0.000 0.486 351 A N 4.081 127.111 122.820 0.349 0.000 3.330 351 A HA 0.618 4.939 4.320 0.002 0.000 0.256 351 A C -3.152 174.599 177.584 0.277 0.000 1.185 351 A CA -0.849 51.362 52.037 0.290 0.000 0.940 351 A CB 0.153 19.306 19.000 0.255 0.000 1.397 351 A HN 0.476 nan 8.150 nan 0.000 0.678 352 P HA 0.421 nan 4.420 nan 0.000 0.266 352 P C -0.517 176.809 177.300 0.044 0.000 1.195 352 P CA 0.531 63.612 63.100 -0.032 0.000 0.768 352 P CB 0.075 31.698 31.700 -0.127 0.000 0.838 353 F N -0.528 119.339 119.950 -0.138 0.000 2.629 353 F HA 0.854 5.382 4.527 0.002 0.000 0.316 353 F C -0.696 175.005 175.800 -0.165 0.000 1.081 353 F CA -1.098 56.830 58.000 -0.119 0.000 0.954 353 F CB 1.523 40.329 39.000 -0.322 0.000 1.337 353 F HN 0.355 nan 8.300 nan 0.000 0.474 354 S N -0.252 115.498 115.700 0.083 0.000 2.565 354 S HA 0.856 5.327 4.470 0.002 0.000 0.274 354 S C -0.902 173.648 174.600 -0.083 0.000 1.144 354 S CA -0.222 57.955 58.200 -0.038 0.000 0.849 354 S CB 1.246 64.468 63.200 0.036 0.000 1.103 354 S HN 1.602 nan 8.310 nan 0.000 0.455 355 G N 0.003 108.704 108.800 -0.165 0.000 3.324 355 G HA2 0.764 4.725 3.960 0.002 0.000 0.188 355 G HA3 0.764 4.725 3.960 0.002 0.000 0.188 355 G C -1.313 173.591 174.900 0.005 0.000 1.384 355 G CA -0.138 44.800 45.100 -0.271 0.000 0.841 355 G HN 1.233 nan 8.290 nan 0.000 0.758 356 W N -1.753 119.548 121.300 0.002 0.000 3.047 356 W HA 0.818 5.479 4.660 0.002 0.000 0.341 356 W C -1.600 174.925 176.519 0.010 0.000 1.225 356 W CA -1.986 55.372 57.345 0.022 0.000 1.150 356 W CB 0.414 29.933 29.460 0.098 0.000 1.470 356 W HN 0.375 nan 8.180 nan 0.000 0.578 357 Y N 2.162 122.692 120.300 0.383 0.000 2.314 357 Y HA 0.383 4.934 4.550 0.002 0.000 0.334 357 Y C 0.751 176.761 175.900 0.183 0.000 1.266 357 Y CA -0.806 57.405 58.100 0.184 0.000 1.391 357 Y CB 1.033 39.520 38.460 0.044 0.000 1.306 357 Y HN 0.227 nan 8.280 nan 0.000 0.558 358 M N 2.057 121.855 119.600 0.329 0.000 2.181 358 M HA 0.167 4.648 4.480 0.002 0.000 0.323 358 M C 0.864 177.195 176.300 0.052 0.000 1.004 358 M CA -0.406 55.002 55.300 0.179 0.000 0.941 358 M CB 1.697 34.379 32.600 0.137 0.000 1.579 358 M HN 0.906 nan 8.290 nan 0.000 0.427 359 S N 2.158 117.849 115.700 -0.015 0.000 2.389 359 S HA -0.220 4.251 4.470 0.002 0.000 0.231 359 S C 1.540 176.045 174.600 -0.159 0.000 1.052 359 S CA 2.496 60.620 58.200 -0.127 0.000 1.053 359 S CB -1.400 61.767 63.200 -0.055 0.000 0.886 359 S HN 0.888 nan 8.310 nan 0.000 0.456 360 T N 0.584 115.071 114.554 -0.110 0.000 2.881 360 T HA -0.093 4.258 4.350 0.002 0.000 0.270 360 T C 1.560 176.141 174.700 -0.199 0.000 1.068 360 T CA 1.340 63.322 62.100 -0.195 0.000 1.131 360 T CB -0.628 68.078 68.868 -0.270 0.000 0.871 360 T HN 0.626 nan 8.240 nan 0.000 0.479 361 E N 0.915 121.021 120.200 -0.156 0.000 2.077 361 E HA -0.039 4.312 4.350 0.002 0.000 0.193 361 E C 2.063 178.471 176.600 -0.320 0.000 0.989 361 E CA 1.393 57.710 56.400 -0.139 0.000 0.800 361 E CB -0.291 29.445 29.700 0.060 0.000 0.746 361 E HN 0.612 nan 8.360 nan 0.000 0.452 362 I N 0.230 120.486 120.570 -0.522 0.000 2.364 362 I HA -0.022 4.149 4.170 0.002 0.000 0.241 362 I C 2.613 178.417 176.117 -0.521 0.000 1.082 362 I CA 0.812 61.633 61.300 -0.799 0.000 1.401 362 I CB -0.567 36.828 38.000 -1.009 0.000 1.126 362 I HN 0.075 nan 8.210 nan 0.000 0.429 363 G N 0.610 109.199 108.800 -0.352 0.000 2.446 363 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 363 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 363 G C 1.638 176.442 174.900 -0.159 0.000 1.168 363 G CA 1.716 46.693 45.100 -0.204 0.000 0.771 363 G HN 0.297 nan 8.290 nan 0.000 0.551 364 T N 0.443 114.888 114.554 -0.182 0.000 2.818 364 T HA 0.051 4.402 4.350 0.002 0.000 0.246 364 T C 2.558 177.169 174.700 -0.149 0.000 1.036 364 T CA 0.664 62.670 62.100 -0.157 0.000 1.160 364 T CB -0.039 68.717 68.868 -0.188 0.000 0.869 364 T HN 0.044 nan 8.240 nan 0.000 0.419 365 R N 2.043 122.441 120.500 -0.170 0.000 2.070 365 R HA 0.079 4.420 4.340 0.002 0.000 0.227 365 R C 2.204 178.433 176.300 -0.119 0.000 1.147 365 R CA 1.209 57.226 56.100 -0.137 0.000 0.924 365 R CB -1.365 28.855 30.300 -0.134 0.000 0.827 365 R HN 0.343 nan 8.270 nan 0.000 0.431 366 N N 0.807 119.381 118.700 -0.210 0.000 2.149 366 N HA -0.123 4.619 4.740 0.002 0.000 0.188 366 N C 1.643 177.089 175.510 -0.108 0.000 1.019 366 N CA 1.032 53.943 53.050 -0.232 0.000 0.857 366 N CB -0.173 37.868 38.487 -0.743 0.000 0.997 366 N HN 0.057 nan 8.380 nan 0.000 0.426 367 L N -0.526 120.599 121.223 -0.163 0.000 2.298 367 L HA 0.123 4.464 4.340 0.002 0.000 0.209 367 L C 1.770 178.669 176.870 0.047 0.000 1.084 367 L CA 0.693 55.523 54.840 -0.018 0.000 0.816 367 L CB -0.430 41.590 42.059 -0.065 0.000 0.967 367 L HN 0.148 nan 8.230 nan 0.000 0.460 368 C N -1.661 117.633 119.300 -0.009 0.000 2.791 368 C HA 0.195 4.656 4.460 0.002 0.000 0.288 368 C C 0.695 175.672 174.990 -0.021 0.000 1.271 368 C CA -1.081 57.933 59.018 -0.006 0.000 1.726 368 C CB -0.045 27.673 27.740 -0.036 0.000 2.145 368 C HN 0.297 nan 8.230 nan 0.000 0.572 369 D N 2.159 122.544 120.400 -0.025 0.000 2.488 369 D HA 0.066 4.707 4.640 0.002 0.000 0.238 369 D C -1.457 174.821 176.300 -0.036 0.000 1.138 369 D CA -1.037 52.946 54.000 -0.028 0.000 0.873 369 D CB 0.651 41.448 40.800 -0.004 0.000 1.183 369 D HN 0.136 nan 8.370 nan 0.000 0.458 370 P HA -0.134 nan 4.420 nan 0.000 0.218 370 P C 0.551 177.654 177.300 -0.329 0.000 1.148 370 P CA 1.168 64.141 63.100 -0.212 0.000 0.822 370 P CB 0.200 31.729 31.700 -0.284 0.000 0.784 371 H N -2.016 117.059 119.070 0.008 0.000 2.505 371 H HA 0.262 4.819 4.556 0.002 0.000 0.289 371 H C 1.224 176.551 175.328 -0.001 0.000 1.052 371 H CA 0.158 56.207 56.048 0.003 0.000 1.156 371 H CB 0.431 30.197 29.762 0.008 0.000 1.507 371 H HN 0.041 nan 8.280 nan 0.000 0.548 372 R N -0.641 119.899 120.500 0.067 0.000 2.647 372 R HA 0.134 4.475 4.340 0.002 0.000 0.124 372 R C 1.219 177.518 176.300 -0.001 0.000 1.294 372 R CA -0.605 55.539 56.100 0.073 0.000 1.060 372 R CB -0.826 29.555 30.300 0.135 0.000 1.282 372 R HN 0.072 nan 8.270 nan 0.000 0.430 373 Y N 1.454 121.796 120.300 0.070 0.000 2.421 373 Y HA -0.103 4.448 4.550 0.002 0.000 0.292 373 Y C 0.634 176.559 175.900 0.041 0.000 1.136 373 Y CA 1.094 59.236 58.100 0.070 0.000 1.255 373 Y CB -0.343 38.189 38.460 0.120 0.000 0.991 373 Y HN 0.495 nan 8.280 nan 0.000 0.552 374 N N 0.472 119.245 118.700 0.122 0.000 2.688 374 N HA -0.227 4.514 4.740 0.002 0.000 0.258 374 N C 0.225 175.789 175.510 0.091 0.000 1.016 374 N CA 0.821 53.908 53.050 0.062 0.000 0.747 374 N CB -1.313 37.174 38.487 0.001 0.000 0.895 374 N HN 0.643 nan 8.380 nan 0.000 0.543 375 I N -3.100 117.541 120.570 0.118 0.000 3.956 375 I HA 0.168 4.340 4.170 0.002 0.000 0.333 375 I C 1.530 177.723 176.117 0.126 0.000 1.302 375 I CA -0.453 60.918 61.300 0.119 0.000 1.122 375 I CB -0.062 38.014 38.000 0.128 0.000 1.013 375 I HN 0.166 nan 8.210 nan 0.000 0.405 376 L N 0.898 122.199 121.223 0.129 0.000 1.990 376 L HA -0.175 4.166 4.340 0.002 0.000 0.213 376 L C 2.824 179.863 176.870 0.282 0.000 1.072 376 L CA 1.646 56.591 54.840 0.175 0.000 0.755 376 L CB -0.559 41.565 42.059 0.108 0.000 0.889 376 L HN 0.356 nan 8.230 nan 0.000 0.432 377 E N 0.111 120.483 120.200 0.287 0.000 2.049 377 E HA -0.259 4.092 4.350 0.002 0.000 0.198 377 E C 1.835 178.481 176.600 0.077 0.000 1.007 377 E CA 1.763 58.294 56.400 0.218 0.000 0.809 377 E CB -0.242 29.522 29.700 0.107 0.000 0.749 377 E HN 0.505 nan 8.360 nan 0.000 0.450 378 D N 0.088 120.516 120.400 0.048 0.000 2.104 378 D HA -0.139 4.502 4.640 0.002 0.000 0.194 378 D C 2.152 178.434 176.300 -0.030 0.000 0.994 378 D CA 0.961 54.951 54.000 -0.017 0.000 0.830 378 D CB -0.237 40.557 40.800 -0.010 0.000 0.959 378 D HN 0.063 nan 8.370 nan 0.000 0.452 379 V N 1.675 121.636 119.914 0.077 0.000 2.343 379 V HA -0.233 3.888 4.120 0.002 0.000 0.247 379 V C 2.609 178.795 176.094 0.153 0.000 1.051 379 V CA 1.803 64.209 62.300 0.177 0.000 1.036 379 V CB -0.810 31.205 31.823 0.321 0.000 0.654 379 V HN 0.175 nan 8.190 nan 0.000 0.451 380 A N -0.192 122.738 122.820 0.184 0.000 1.902 380 A HA -0.158 4.163 4.320 0.002 0.000 0.217 380 A C 2.401 179.998 177.584 0.022 0.000 1.181 380 A CA 2.086 54.245 52.037 0.203 0.000 0.623 380 A CB -0.716 18.548 19.000 0.440 0.000 0.818 380 A HN 0.329 nan 8.150 nan 0.000 0.443 381 V N -0.973 118.896 119.914 -0.074 0.000 2.343 381 V HA -0.319 3.802 4.120 0.002 0.000 0.247 381 V C 2.623 178.571 176.094 -0.244 0.000 1.051 381 V CA 2.086 64.288 62.300 -0.163 0.000 1.036 381 V CB -1.027 30.695 31.823 -0.170 0.000 0.654 381 V HN 0.706 nan 8.190 nan 0.000 0.451 382 C N -0.553 118.514 119.300 -0.389 0.000 2.435 382 C HA -0.088 4.373 4.460 0.002 0.000 0.279 382 C C 2.694 177.275 174.990 -0.681 0.000 1.321 382 C CA 0.918 59.441 59.018 -0.824 0.000 1.752 382 C CB -0.949 25.872 27.740 -1.531 0.000 1.959 382 C HN 0.535 nan 8.230 nan 0.000 0.500 383 M N -0.192 119.289 119.600 -0.198 0.000 2.562 383 M HA 0.005 4.486 4.480 0.002 0.000 0.257 383 M C 0.472 176.797 176.300 0.041 0.000 1.099 383 M CA 0.953 56.339 55.300 0.144 0.000 1.099 383 M CB -0.231 32.519 32.600 0.249 0.000 1.427 383 M HN 0.198 nan 8.290 nan 0.000 0.489 384 D N 1.667 122.032 120.400 -0.059 0.000 2.718 384 D HA -0.144 4.498 4.640 0.002 0.000 0.242 384 D C -1.017 175.275 176.300 -0.014 0.000 1.123 384 D CA 0.489 54.455 54.000 -0.057 0.000 0.690 384 D CB -0.988 39.783 40.800 -0.048 0.000 1.059 384 D HN 0.267 nan 8.370 nan 0.000 0.429 385 L N 0.078 121.302 121.223 0.001 0.000 2.375 385 L HA 0.375 4.716 4.340 0.002 0.000 0.268 385 L C 0.948 177.799 176.870 -0.031 0.000 1.058 385 L CA -0.915 53.950 54.840 0.042 0.000 0.803 385 L CB 0.815 42.963 42.059 0.150 0.000 1.212 385 L HN -0.040 nan 8.230 nan 0.000 0.451 386 D N 0.175 120.573 120.400 -0.002 0.000 2.416 386 D HA 0.010 4.652 4.640 0.002 0.000 0.240 386 D C 0.858 177.034 176.300 -0.207 0.000 1.250 386 D CA 0.213 54.172 54.000 -0.069 0.000 0.967 386 D CB 0.714 41.509 40.800 -0.009 0.000 1.059 386 D HN 0.404 nan 8.370 nan 0.000 0.512 387 T N 2.838 117.124 114.554 -0.447 0.000 3.113 387 T HA -0.036 4.316 4.350 0.002 0.000 0.263 387 T C 1.863 176.197 174.700 -0.610 0.000 1.143 387 T CA 0.492 61.991 62.100 -1.002 0.000 1.090 387 T CB 0.069 68.348 68.868 -0.982 0.000 0.922 387 T HN 0.374 nan 8.240 nan 0.000 0.521 388 R N 0.537 120.866 120.500 -0.285 0.000 2.073 388 R HA -0.010 4.331 4.340 0.002 0.000 0.234 388 R C 1.348 177.623 176.300 -0.043 0.000 1.134 388 R CA 0.974 56.990 56.100 -0.140 0.000 0.952 388 R CB -0.194 30.055 30.300 -0.084 0.000 0.850 388 R HN 0.179 nan 8.270 nan 0.000 0.433 389 T N -1.309 113.258 114.554 0.023 0.000 2.912 389 T HA 0.140 4.491 4.350 0.002 0.000 0.288 389 T C 1.170 176.032 174.700 0.269 0.000 1.030 389 T CA -0.506 61.663 62.100 0.113 0.000 1.020 389 T CB 1.887 70.801 68.868 0.077 0.000 1.056 389 T HN 0.294 nan 8.240 nan 0.000 0.480 390 T N 0.204 114.897 114.554 0.232 0.000 2.951 390 T HA -0.061 4.290 4.350 0.002 0.000 0.268 390 T C 2.052 176.824 174.700 0.119 0.000 1.073 390 T CA 1.339 63.566 62.100 0.212 0.000 1.134 390 T CB -0.584 68.349 68.868 0.108 0.000 0.884 390 T HN 0.627 nan 8.240 nan 0.000 0.479 391 S N 2.017 117.777 115.700 0.100 0.000 2.547 391 S HA -0.047 4.424 4.470 0.002 0.000 0.235 391 S C 2.092 176.738 174.600 0.076 0.000 0.980 391 S CA 0.716 58.954 58.200 0.064 0.000 0.941 391 S CB -0.860 62.369 63.200 0.048 0.000 0.763 391 S HN 0.738 nan 8.310 nan 0.000 0.532 392 S N 1.790 117.570 115.700 0.134 0.000 2.489 392 S HA 0.232 4.704 4.470 0.002 0.000 0.228 392 S C 0.949 175.621 174.600 0.120 0.000 0.995 392 S CA 0.252 58.536 58.200 0.139 0.000 0.934 392 S CB -0.950 62.368 63.200 0.197 0.000 0.771 392 S HN 0.619 nan 8.310 nan 0.000 0.522 393 L N 1.172 122.440 121.223 0.076 0.000 3.608 393 L HA -0.161 4.180 4.340 0.002 0.000 0.422 393 L C 1.579 178.425 176.870 -0.038 0.000 1.260 393 L CA 0.537 55.350 54.840 -0.045 0.000 0.889 393 L CB -2.366 39.677 42.059 -0.027 0.000 1.821 393 L HN 0.719 nan 8.230 nan 0.000 0.884 394 W N -0.011 121.294 121.300 0.009 0.000 2.358 394 W HA -0.153 4.508 4.660 0.001 0.000 0.303 394 W C 1.720 178.250 176.519 0.018 0.000 1.208 394 W CA 1.402 58.755 57.345 0.014 0.000 1.274 394 W CB -0.743 28.721 29.460 0.008 0.000 1.138 394 W HN 0.277 nan 8.180 nan 0.000 0.515 395 K N 0.876 120.723 120.400 -0.922 0.000 2.097 395 K HA -0.164 4.157 4.320 0.002 0.000 0.206 395 K C 1.506 177.910 176.600 -0.327 0.000 1.049 395 K CA 2.281 58.089 56.287 -0.798 0.000 0.933 395 K CB -0.248 31.651 32.500 -1.003 0.000 0.717 395 K HN 0.055 nan 8.250 nan 0.000 0.442 396 D N 0.343 120.594 120.400 -0.248 0.000 2.123 396 D HA -0.103 4.538 4.640 0.002 0.000 0.200 396 D C 1.616 177.886 176.300 -0.050 0.000 0.976 396 D CA 1.161 55.085 54.000 -0.127 0.000 0.831 396 D CB 0.104 40.844 40.800 -0.100 0.000 0.974 396 D HN 0.136 nan 8.370 nan 0.000 0.469 397 K N 0.770 121.163 120.400 -0.011 0.000 2.057 397 K HA 0.032 4.353 4.320 0.002 0.000 0.206 397 K C 2.189 178.831 176.600 0.070 0.000 1.050 397 K CA 1.107 57.420 56.287 0.044 0.000 0.935 397 K CB -0.137 32.410 32.500 0.078 0.000 0.715 397 K HN 0.053 nan 8.250 nan 0.000 0.439 398 A N 1.962 124.839 122.820 0.094 0.000 1.858 398 A HA -0.138 4.183 4.320 0.002 0.000 0.216 398 A C 2.488 180.133 177.584 0.102 0.000 1.190 398 A CA 1.934 54.058 52.037 0.144 0.000 0.617 398 A CB -1.000 18.115 19.000 0.193 0.000 0.827 398 A HN 0.317 nan 8.150 nan 0.000 0.443 399 A N -0.539 122.300 122.820 0.033 0.000 1.884 399 A HA -0.130 4.191 4.320 0.002 0.000 0.219 399 A C 2.257 179.850 177.584 0.015 0.000 1.197 399 A CA 2.229 54.268 52.037 0.003 0.000 0.637 399 A CB -1.213 17.752 19.000 -0.059 0.000 0.827 399 A HN 0.507 nan 8.150 nan 0.000 0.450 400 V N 0.204 120.129 119.914 0.018 0.000 2.332 400 V HA -0.215 3.906 4.120 0.002 0.000 0.248 400 V C 2.511 178.637 176.094 0.054 0.000 1.055 400 V CA 2.171 64.492 62.300 0.036 0.000 1.038 400 V CB -0.746 31.101 31.823 0.041 0.000 0.651 400 V HN 0.525 nan 8.190 nan 0.000 0.450 401 E N -0.201 120.042 120.200 0.071 0.000 2.204 401 E HA -0.066 4.285 4.350 0.002 0.000 0.194 401 E C 2.091 178.722 176.600 0.052 0.000 0.989 401 E CA 0.965 57.422 56.400 0.096 0.000 0.824 401 E CB -0.182 29.535 29.700 0.029 0.000 0.756 401 E HN 0.592 nan 8.360 nan 0.000 0.477 402 I N 1.172 121.787 120.570 0.074 0.000 2.353 402 I HA -0.195 3.976 4.170 0.002 0.000 0.248 402 I C 2.050 178.168 176.117 0.002 0.000 1.119 402 I CA 0.646 62.002 61.300 0.092 0.000 1.417 402 I CB -0.262 37.852 38.000 0.190 0.000 1.078 402 I HN 0.069 nan 8.210 nan 0.000 0.421 403 N N 0.570 119.266 118.700 -0.006 0.000 2.244 403 N HA -0.118 4.624 4.740 0.002 0.000 0.183 403 N C 1.966 177.457 175.510 -0.032 0.000 1.016 403 N CA 1.064 54.098 53.050 -0.027 0.000 0.866 403 N CB 0.141 38.629 38.487 0.002 0.000 0.980 403 N HN 0.155 nan 8.380 nan 0.000 0.430 404 V N 1.737 121.627 119.914 -0.039 0.000 2.358 404 V HA -0.186 3.935 4.120 0.002 0.000 0.246 404 V C 2.452 178.434 176.094 -0.187 0.000 1.047 404 V CA 1.714 63.953 62.300 -0.101 0.000 1.035 404 V CB -0.666 31.091 31.823 -0.110 0.000 0.658 404 V HN 0.268 nan 8.190 nan 0.000 0.452 405 A N -0.360 122.315 122.820 -0.240 0.000 1.902 405 A HA -0.166 4.155 4.320 0.002 0.000 0.217 405 A C 2.395 179.935 177.584 -0.073 0.000 1.181 405 A CA 2.132 53.980 52.037 -0.315 0.000 0.623 405 A CB -0.674 17.874 19.000 -0.753 0.000 0.818 405 A HN 0.325 nan 8.150 nan 0.000 0.443 406 V N -0.047 119.845 119.914 -0.038 0.000 2.261 406 V HA -0.262 3.859 4.120 0.002 0.000 0.246 406 V C 2.595 178.709 176.094 0.033 0.000 1.047 406 V CA 2.031 64.338 62.300 0.011 0.000 1.015 406 V CB -0.795 30.952 31.823 -0.126 0.000 0.642 406 V HN 0.568 nan 8.190 nan 0.000 0.446 407 L N -0.516 120.695 121.223 -0.021 0.000 1.970 407 L HA -0.269 4.072 4.340 0.002 0.000 0.212 407 L C 2.639 179.542 176.870 0.055 0.000 1.071 407 L CA 2.391 57.234 54.840 0.006 0.000 0.751 407 L CB -0.874 41.182 42.059 -0.004 0.000 0.889 407 L HN 0.486 nan 8.230 nan 0.000 0.432 408 H N -0.448 118.581 119.070 -0.068 0.000 2.319 408 H HA -0.167 4.390 4.556 0.002 0.000 0.297 408 H C 2.311 177.623 175.328 -0.026 0.000 1.097 408 H CA 2.048 58.044 56.048 -0.086 0.000 1.285 408 H CB -0.070 29.574 29.762 -0.198 0.000 1.368 408 H HN 0.193 nan 8.280 nan 0.000 0.495 409 S N -0.624 115.007 115.700 -0.114 0.000 2.368 409 S HA -0.140 4.331 4.470 0.002 0.000 0.225 409 S C 1.884 176.437 174.600 -0.079 0.000 1.030 409 S CA 1.227 59.343 58.200 -0.139 0.000 0.999 409 S CB -0.486 62.735 63.200 0.034 0.000 0.844 409 S HN 0.457 nan 8.310 nan 0.000 0.459 410 Y N 2.248 122.487 120.300 -0.101 0.000 2.242 410 Y HA -0.090 4.462 4.550 0.002 0.000 0.291 410 Y C 2.644 178.495 175.900 -0.083 0.000 1.137 410 Y CA 0.883 58.950 58.100 -0.055 0.000 1.181 410 Y CB -0.564 37.894 38.460 -0.004 0.000 0.989 410 Y HN 0.335 nan 8.280 nan 0.000 0.527 411 Q N -0.884 118.938 119.800 0.037 0.000 2.167 411 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 411 Q C 2.187 178.126 176.000 -0.102 0.000 0.970 411 Q CA 1.331 57.115 55.803 -0.031 0.000 0.855 411 Q CB -0.354 28.366 28.738 -0.030 0.000 0.911 411 Q HN 0.410 nan 8.270 nan 0.000 0.438 412 L N 0.583 121.686 121.223 -0.200 0.000 2.027 412 L HA -0.042 4.299 4.340 0.002 0.000 0.206 412 L C 2.034 178.816 176.870 -0.146 0.000 1.074 412 L CA 1.904 56.613 54.840 -0.219 0.000 0.745 412 L CB -0.551 41.288 42.059 -0.366 0.000 0.898 412 L HN 0.090 nan 8.230 nan 0.000 0.433 413 A N -1.290 121.436 122.820 -0.156 0.000 2.239 413 A HA -0.028 4.293 4.320 0.002 0.000 0.209 413 A C 0.704 178.224 177.584 -0.107 0.000 1.171 413 A CA 0.268 52.221 52.037 -0.140 0.000 0.768 413 A CB -0.426 18.453 19.000 -0.202 0.000 0.790 413 A HN 0.437 nan 8.150 nan 0.000 0.478 414 K N -1.209 119.139 120.400 -0.086 0.000 3.150 414 K HA -0.128 4.193 4.320 0.002 0.000 0.267 414 K C -0.627 175.943 176.600 -0.050 0.000 1.028 414 K CA 0.817 57.068 56.287 -0.061 0.000 0.753 414 K CB -2.726 29.740 32.500 -0.057 0.000 1.288 414 K HN 0.308 nan 8.250 nan 0.000 0.473 415 V N 0.754 120.650 119.914 -0.030 0.000 2.495 415 V HA 0.233 4.354 4.120 0.002 0.000 0.298 415 V C 0.851 177.018 176.094 0.121 0.000 1.031 415 V CA -0.798 61.518 62.300 0.025 0.000 0.871 415 V CB 2.103 33.906 31.823 -0.034 0.000 0.988 415 V HN 0.300 nan 8.190 nan 0.000 0.432 416 T N 6.032 120.618 114.554 0.053 0.000 2.908 416 T HA 0.383 4.735 4.350 0.002 0.000 0.301 416 T C -0.282 174.477 174.700 0.099 0.000 1.019 416 T CA 0.997 63.054 62.100 -0.072 0.000 1.152 416 T CB -0.107 68.551 68.868 -0.349 0.000 0.966 416 T HN 0.552 nan 8.240 nan 0.000 0.540 417 I N 2.740 123.323 120.570 0.020 0.000 2.785 417 I HA 0.535 4.706 4.170 0.002 0.000 0.293 417 I C -1.522 174.648 176.117 0.087 0.000 1.446 417 I CA -0.833 60.535 61.300 0.114 0.000 1.028 417 I CB 1.787 39.806 38.000 0.031 0.000 1.349 417 I HN 0.427 nan 8.210 nan 0.000 0.438 418 V N 5.900 125.926 119.914 0.187 0.000 2.656 418 V HA 0.521 4.642 4.120 0.002 0.000 0.307 418 V C -1.131 175.036 176.094 0.123 0.000 1.051 418 V CA -0.262 62.141 62.300 0.171 0.000 0.893 418 V CB 2.213 34.219 31.823 0.306 0.000 0.999 418 V HN 0.853 nan 8.190 nan 0.000 0.426 419 D N 4.031 124.476 120.400 0.076 0.000 2.312 419 D HA 0.213 4.854 4.640 0.002 0.000 0.248 419 D C 1.309 177.626 176.300 0.028 0.000 1.086 419 D CA 0.107 54.134 54.000 0.045 0.000 0.948 419 D CB 0.551 41.337 40.800 -0.024 0.000 1.162 419 D HN 0.720 nan 8.370 nan 0.000 0.446 420 H N 0.343 119.369 119.070 -0.073 0.000 2.422 420 H HA -0.187 4.370 4.556 0.002 0.000 0.298 420 H C 1.002 176.230 175.328 -0.168 0.000 1.098 420 H CA 1.519 57.476 56.048 -0.151 0.000 1.315 420 H CB -0.652 28.960 29.762 -0.251 0.000 1.382 420 H HN 0.534 nan 8.280 nan 0.000 0.523 421 H N 1.081 120.008 119.070 -0.238 0.000 2.326 421 H HA 0.117 4.674 4.556 0.002 0.000 0.301 421 H C 2.537 177.860 175.328 -0.009 0.000 1.081 421 H CA 1.388 57.367 56.048 -0.115 0.000 1.334 421 H CB -0.252 29.402 29.762 -0.179 0.000 1.385 421 H HN 0.525 nan 8.280 nan 0.000 0.504 422 A N 1.342 124.224 122.820 0.103 0.000 1.898 422 A HA -0.038 4.283 4.320 0.002 0.000 0.216 422 A C 2.709 180.371 177.584 0.129 0.000 1.181 422 A CA 1.597 53.699 52.037 0.107 0.000 0.620 422 A CB -0.836 18.220 19.000 0.093 0.000 0.819 422 A HN 0.417 nan 8.150 nan 0.000 0.442 423 A N 0.013 122.909 122.820 0.126 0.000 1.873 423 A HA -0.187 4.134 4.320 0.002 0.000 0.218 423 A C 2.482 180.162 177.584 0.160 0.000 1.193 423 A CA 2.980 55.107 52.037 0.149 0.000 0.629 423 A CB -1.601 17.475 19.000 0.127 0.000 0.826 423 A HN 0.803 nan 8.150 nan 0.000 0.447 424 T N -2.158 112.474 114.554 0.129 0.000 2.867 424 T HA 0.131 4.482 4.350 0.002 0.000 0.268 424 T C 1.904 176.731 174.700 0.212 0.000 1.057 424 T CA 1.575 63.771 62.100 0.159 0.000 1.136 424 T CB -0.536 68.394 68.868 0.103 0.000 0.874 424 T HN 0.605 nan 8.240 nan 0.000 0.466 425 A N 2.314 125.237 122.820 0.172 0.000 1.898 425 A HA -0.019 4.302 4.320 0.002 0.000 0.216 425 A C 2.761 180.442 177.584 0.162 0.000 1.181 425 A CA 2.146 54.276 52.037 0.156 0.000 0.620 425 A CB -1.118 17.956 19.000 0.125 0.000 0.819 425 A HN 0.731 nan 8.150 nan 0.000 0.442 426 S N -1.371 114.436 115.700 0.178 0.000 2.383 426 S HA -0.144 4.327 4.470 0.002 0.000 0.227 426 S C 1.820 176.551 174.600 0.219 0.000 1.026 426 S CA 1.343 59.649 58.200 0.177 0.000 0.981 426 S CB -0.678 62.632 63.200 0.182 0.000 0.818 426 S HN 0.479 nan 8.310 nan 0.000 0.472 427 F N 2.094 122.113 119.950 0.115 0.000 2.234 427 F HA 0.103 4.631 4.527 0.002 0.000 0.299 427 F C 2.237 178.124 175.800 0.144 0.000 1.087 427 F CA 1.169 59.252 58.000 0.139 0.000 1.340 427 F CB -0.303 38.761 39.000 0.108 0.000 1.031 427 F HN 0.114 nan 8.300 nan 0.000 0.500 428 M N 0.011 119.712 119.600 0.169 0.000 2.213 428 M HA -0.174 4.307 4.480 0.002 0.000 0.263 428 M C 2.128 178.418 176.300 -0.016 0.000 1.062 428 M CA 1.417 56.756 55.300 0.064 0.000 1.105 428 M CB -1.110 31.562 32.600 0.119 0.000 1.385 428 M HN 0.098 nan 8.290 nan 0.000 0.417 429 K N -0.434 119.980 120.400 0.023 0.000 2.031 429 K HA -0.172 4.149 4.320 0.002 0.000 0.205 429 K C 2.027 178.614 176.600 -0.023 0.000 1.049 429 K CA 1.529 57.824 56.287 0.014 0.000 0.939 429 K CB -0.472 32.060 32.500 0.055 0.000 0.717 429 K HN 0.301 nan 8.250 nan 0.000 0.438 430 H N 0.299 119.281 119.070 -0.147 0.000 2.352 430 H HA -0.066 4.491 4.556 0.002 0.000 0.299 430 H C 1.685 176.835 175.328 -0.297 0.000 1.097 430 H CA 2.254 58.178 56.048 -0.206 0.000 1.311 430 H CB -0.282 29.316 29.762 -0.273 0.000 1.377 430 H HN 0.184 nan 8.280 nan 0.000 0.504 431 L N 0.074 120.979 121.223 -0.530 0.000 2.042 431 L HA -0.182 4.159 4.340 0.002 0.000 0.210 431 L C 2.693 179.388 176.870 -0.291 0.000 1.076 431 L CA 1.937 56.485 54.840 -0.486 0.000 0.749 431 L CB -0.471 41.379 42.059 -0.348 0.000 0.893 431 L HN 0.497 nan 8.230 nan 0.000 0.432 432 E N 0.122 120.210 120.200 -0.187 0.000 2.072 432 E HA -0.222 4.129 4.350 0.002 0.000 0.191 432 E C 1.905 178.438 176.600 -0.112 0.000 0.985 432 E CA 1.202 57.535 56.400 -0.112 0.000 0.801 432 E CB 0.128 29.791 29.700 -0.061 0.000 0.750 432 E HN 0.461 nan 8.360 nan 0.000 0.452 433 N N 0.931 119.559 118.700 -0.119 0.000 2.120 433 N HA -0.158 4.583 4.740 0.002 0.000 0.188 433 N C 1.622 177.061 175.510 -0.119 0.000 1.024 433 N CA 1.085 54.089 53.050 -0.077 0.000 0.852 433 N CB -0.251 38.233 38.487 -0.006 0.000 1.003 433 N HN 0.252 nan 8.380 nan 0.000 0.424 434 E N 0.605 120.650 120.200 -0.259 0.000 2.152 434 E HA -0.146 4.205 4.350 0.002 0.000 0.192 434 E C 1.848 178.350 176.600 -0.164 0.000 0.983 434 E CA 0.501 56.746 56.400 -0.259 0.000 0.818 434 E CB -0.048 29.380 29.700 -0.453 0.000 0.758 434 E HN 0.328 nan 8.360 nan 0.000 0.467 435 Q N 1.548 121.260 119.800 -0.147 0.000 2.084 435 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 435 Q C 1.733 177.690 176.000 -0.071 0.000 0.978 435 Q CA 1.608 57.355 55.803 -0.094 0.000 0.844 435 Q CB 0.050 28.742 28.738 -0.078 0.000 0.898 435 Q HN 0.114 nan 8.270 nan 0.000 0.426 436 K N -0.739 119.622 120.400 -0.065 0.000 2.155 436 K HA 0.030 4.351 4.320 0.002 0.000 0.203 436 K C 1.938 178.515 176.600 -0.038 0.000 1.052 436 K CA 0.864 57.124 56.287 -0.045 0.000 0.948 436 K CB -0.073 32.406 32.500 -0.034 0.000 0.728 436 K HN 0.237 nan 8.250 nan 0.000 0.448 437 A N 1.743 124.538 122.820 -0.042 0.000 1.835 437 A HA -0.082 4.240 4.320 0.002 0.000 0.213 437 A C 1.770 179.333 177.584 -0.035 0.000 1.210 437 A CA 1.071 53.094 52.037 -0.023 0.000 0.605 437 A CB -0.135 18.863 19.000 -0.004 0.000 0.860 437 A HN 0.196 nan 8.150 nan 0.000 0.447 438 R N -1.575 118.890 120.500 -0.058 0.000 2.476 438 R HA 0.372 4.713 4.340 0.002 0.000 0.276 438 R C 0.745 177.008 176.300 -0.061 0.000 0.941 438 R CA 0.452 56.520 56.100 -0.053 0.000 1.088 438 R CB 0.429 30.696 30.300 -0.055 0.000 1.216 438 R HN 0.726 nan 8.270 nan 0.000 0.533 439 G N 0.641 109.399 108.800 -0.069 0.000 2.256 439 G HA2 -0.046 3.915 3.960 0.002 0.000 0.272 439 G HA3 -0.046 3.915 3.960 0.002 0.000 0.272 439 G C 0.220 175.090 174.900 -0.051 0.000 1.076 439 G CA -0.036 45.019 45.100 -0.075 0.000 0.882 439 G HN 0.758 nan 8.290 nan 0.000 0.497 440 G N -2.409 106.366 108.800 -0.041 0.000 2.353 440 G HA2 0.526 4.487 3.960 0.002 0.000 0.308 440 G HA3 0.526 4.487 3.960 0.002 0.000 0.308 440 G C -0.691 174.203 174.900 -0.009 0.000 1.418 440 G CA 0.302 45.409 45.100 0.011 0.000 0.966 440 G HN 2.019 nan 8.290 nan 0.000 0.638 441 C N 2.085 121.396 119.300 0.018 0.000 2.716 441 C HA 0.739 5.200 4.460 0.002 0.000 0.366 441 C C -2.466 172.445 174.990 -0.132 0.000 1.073 441 C CA -1.301 57.666 59.018 -0.086 0.000 1.260 441 C CB 1.501 29.125 27.740 -0.193 0.000 1.755 441 C HN 0.714 nan 8.230 nan 0.000 0.475 442 P HA 0.332 nan 4.420 nan 0.000 0.264 442 P C -0.576 176.575 177.300 -0.248 0.000 1.229 442 P CA 0.714 63.348 63.100 -0.777 0.000 0.780 442 P CB 0.653 31.733 31.700 -1.033 0.000 0.808 443 A N 3.186 125.938 122.820 -0.113 0.000 2.393 443 A HA 0.431 4.753 4.320 0.002 0.000 0.306 443 A C -0.737 176.877 177.584 0.050 0.000 1.050 443 A CA -0.585 51.491 52.037 0.065 0.000 0.724 443 A CB 1.273 20.433 19.000 0.267 0.000 1.248 443 A HN 0.425 nan 8.150 nan 0.000 0.424 444 D N 2.079 122.507 120.400 0.048 0.000 2.467 444 D HA 0.102 4.743 4.640 0.002 0.000 0.220 444 D C 0.793 177.210 176.300 0.196 0.000 1.103 444 D CA -0.516 53.545 54.000 0.102 0.000 0.886 444 D CB 0.315 41.126 40.800 0.019 0.000 1.025 444 D HN 0.614 nan 8.370 nan 0.000 0.514 445 W N 4.152 125.483 121.300 0.053 0.000 2.290 445 W HA -0.356 4.306 4.660 0.002 0.000 0.318 445 W C 1.997 178.554 176.519 0.063 0.000 1.248 445 W CA 2.635 60.004 57.345 0.039 0.000 1.263 445 W CB -0.012 29.447 29.460 -0.002 0.000 1.147 445 W HN 0.568 nan 8.180 nan 0.000 0.494 446 A N -1.591 121.493 122.820 0.440 0.000 2.019 446 A HA -0.187 4.134 4.320 0.002 0.000 0.219 446 A C 1.458 179.136 177.584 0.156 0.000 1.164 446 A CA 1.626 53.853 52.037 0.317 0.000 0.644 446 A CB -1.204 18.005 19.000 0.349 0.000 0.805 446 A HN 0.527 nan 8.150 nan 0.000 0.449 447 W N -0.935 120.338 121.300 -0.045 0.000 2.683 447 W HA 0.206 4.867 4.660 0.002 0.000 0.267 447 W C 1.837 178.251 176.519 -0.174 0.000 1.243 447 W CA -0.189 57.106 57.345 -0.084 0.000 1.380 447 W CB -0.109 29.328 29.460 -0.038 0.000 1.063 447 W HN 0.118 nan 8.180 nan 0.000 0.599 448 I N 0.142 120.694 120.570 -0.031 0.000 2.252 448 I HA -0.099 4.072 4.170 0.002 0.000 0.245 448 I C 0.705 176.646 176.117 -0.294 0.000 1.102 448 I CA 0.883 62.027 61.300 -0.260 0.000 1.385 448 I CB -1.586 36.183 38.000 -0.384 0.000 1.064 448 I HN -0.396 nan 8.210 nan 0.000 0.414 449 V N 3.630 123.306 119.914 -0.397 0.000 2.521 449 V HA 0.104 4.226 4.120 0.002 0.000 0.286 449 V C -1.996 173.944 176.094 -0.257 0.000 1.034 449 V CA -1.159 60.894 62.300 -0.411 0.000 1.045 449 V CB 0.111 31.477 31.823 -0.761 0.000 0.974 449 V HN 0.118 nan 8.190 nan 0.000 0.480 450 P HA 0.146 nan 4.420 nan 0.000 0.269 450 P C -1.778 175.387 177.300 -0.225 0.000 1.209 450 P CA -1.239 61.734 63.100 -0.212 0.000 0.776 450 P CB 0.063 31.625 31.700 -0.230 0.000 0.876 451 P HA -0.029 nan 4.420 nan 0.000 0.236 451 P C 0.032 177.203 177.300 -0.214 0.000 1.172 451 P CA 1.131 64.101 63.100 -0.216 0.000 0.759 451 P CB -0.180 31.388 31.700 -0.220 0.000 0.843 452 I N -7.414 112.994 120.570 -0.271 0.000 2.841 452 I HA 0.397 4.568 4.170 0.002 0.000 0.298 452 I C -0.230 175.753 176.117 -0.224 0.000 1.304 452 I CA -1.188 59.967 61.300 -0.241 0.000 1.019 452 I CB 1.921 39.763 38.000 -0.263 0.000 1.282 452 I HN -0.411 nan 8.210 nan 0.000 0.432 453 S N 2.297 117.929 115.700 -0.114 0.000 3.587 453 S HA -0.197 4.275 4.470 0.002 0.000 0.337 453 S C 1.413 175.969 174.600 -0.073 0.000 1.119 453 S CA 0.944 59.120 58.200 -0.040 0.000 0.976 453 S CB -1.634 61.630 63.200 0.108 0.000 0.922 453 S HN 1.321 nan 8.310 nan 0.000 0.503 454 G N 2.279 110.999 108.800 -0.134 0.000 2.599 454 G HA2 -0.341 3.620 3.960 0.002 0.000 0.219 454 G HA3 -0.341 3.620 3.960 0.002 0.000 0.219 454 G C 1.440 176.170 174.900 -0.283 0.000 1.193 454 G CA 1.608 46.625 45.100 -0.138 0.000 0.778 454 G HN 1.307 nan 8.290 nan 0.000 0.589 455 S N 0.323 115.608 115.700 -0.691 0.000 2.555 455 S HA 0.164 4.636 4.470 0.002 0.000 0.230 455 S C 2.057 176.616 174.600 -0.067 0.000 0.978 455 S CA 0.673 58.379 58.200 -0.824 0.000 0.934 455 S CB -0.168 62.445 63.200 -0.979 0.000 0.766 455 S HN 0.339 nan 8.310 nan 0.000 0.533 456 L N 1.794 123.019 121.223 0.003 0.000 2.509 456 L HA 0.148 4.490 4.340 0.002 0.000 0.222 456 L C 1.320 178.334 176.870 0.240 0.000 1.123 456 L CA 0.537 55.468 54.840 0.151 0.000 0.856 456 L CB -0.831 41.353 42.059 0.209 0.000 0.985 456 L HN 0.478 nan 8.230 nan 0.000 0.456 457 T N -4.076 110.599 114.554 0.203 0.000 2.925 457 T HA 0.329 4.680 4.350 0.002 0.000 0.285 457 T C -1.774 173.109 174.700 0.305 0.000 1.021 457 T CA -1.978 60.252 62.100 0.218 0.000 1.042 457 T CB 2.093 71.028 68.868 0.110 0.000 1.037 457 T HN -0.202 nan 8.240 nan 0.000 0.481 458 P HA -0.033 nan 4.420 nan 0.000 0.222 458 P C 1.775 179.291 177.300 0.358 0.000 1.153 458 P CA 0.795 64.095 63.100 0.335 0.000 0.798 458 P CB -0.315 31.517 31.700 0.220 0.000 0.796 459 V N -3.584 116.480 119.914 0.250 0.000 2.594 459 V HA -0.192 3.929 4.120 0.002 0.000 0.253 459 V C 2.371 178.539 176.094 0.123 0.000 1.069 459 V CA 1.195 63.602 62.300 0.178 0.000 1.082 459 V CB -2.259 29.596 31.823 0.053 0.000 0.680 459 V HN -0.114 nan 8.190 nan 0.000 0.469 460 F N 1.899 121.826 119.950 -0.038 0.000 2.171 460 F HA -0.140 4.388 4.527 0.002 0.000 0.300 460 F C 2.374 178.276 175.800 0.169 0.000 1.090 460 F CA 2.059 60.014 58.000 -0.076 0.000 1.293 460 F CB -0.300 38.559 39.000 -0.234 0.000 1.013 460 F HN 0.284 nan 8.300 nan 0.000 0.486 461 H N -0.776 118.603 119.070 0.515 0.000 2.536 461 H HA 0.124 4.681 4.556 0.002 0.000 0.276 461 H C 0.073 175.648 175.328 0.411 0.000 1.019 461 H CA 0.125 56.443 56.048 0.450 0.000 1.159 461 H CB -0.170 29.837 29.762 0.410 0.000 1.373 461 H HN 0.258 nan 8.280 nan 0.000 0.584 462 Q N 1.857 121.939 119.800 0.470 0.000 2.333 462 Q HA 0.183 4.524 4.340 0.002 0.000 0.265 462 Q C -0.694 175.559 176.000 0.422 0.000 0.989 462 Q CA -0.554 55.482 55.803 0.389 0.000 0.842 462 Q CB 1.093 30.017 28.738 0.311 0.000 1.262 462 Q HN 0.230 nan 8.270 nan 0.000 0.451 463 E N 3.516 123.906 120.200 0.318 0.000 2.383 463 E HA 0.305 4.656 4.350 0.002 0.000 0.264 463 E C -0.468 176.266 176.600 0.225 0.000 1.050 463 E CA 0.162 56.700 56.400 0.230 0.000 0.896 463 E CB 0.940 30.747 29.700 0.178 0.000 0.982 463 E HN 0.599 nan 8.360 nan 0.000 0.424 464 M N 1.235 120.965 119.600 0.217 0.000 2.619 464 M HA 0.397 4.878 4.480 0.002 0.000 0.297 464 M C -1.207 175.179 176.300 0.143 0.000 1.229 464 M CA -1.023 54.403 55.300 0.210 0.000 0.860 464 M CB 2.486 35.269 32.600 0.306 0.000 1.741 464 M HN 0.159 nan 8.290 nan 0.000 0.462 465 V N 1.788 121.789 119.914 0.145 0.000 2.409 465 V HA 0.455 4.576 4.120 0.002 0.000 0.291 465 V C -0.758 175.415 176.094 0.131 0.000 1.020 465 V CA -0.774 61.632 62.300 0.177 0.000 0.848 465 V CB 1.604 33.594 31.823 0.279 0.000 0.990 465 V HN 0.781 nan 8.190 nan 0.000 0.430 466 N N 4.286 123.034 118.700 0.080 0.000 2.408 466 N HA 0.623 5.364 4.740 0.002 0.000 0.280 466 N C -1.210 174.228 175.510 -0.120 0.000 1.002 466 N CA -0.337 52.651 53.050 -0.104 0.000 0.907 466 N CB 1.266 39.702 38.487 -0.086 0.000 1.161 466 N HN 0.659 nan 8.380 nan 0.000 0.488 467 Y N 0.486 120.574 120.300 -0.354 0.000 2.689 467 Y HA 0.620 5.171 4.550 0.002 0.000 0.333 467 Y C -1.607 173.994 175.900 -0.499 0.000 1.208 467 Y CA -1.511 56.282 58.100 -0.512 0.000 1.055 467 Y CB 0.612 38.941 38.460 -0.218 0.000 1.304 467 Y HN 0.090 nan 8.280 nan 0.000 0.455 468 F N 2.482 122.547 119.950 0.191 0.000 2.347 468 F HA 0.637 5.165 4.527 0.002 0.000 0.366 468 F C -0.417 175.455 175.800 0.120 0.000 1.107 468 F CA -1.045 57.008 58.000 0.089 0.000 1.058 468 F CB 0.795 39.831 39.000 0.061 0.000 1.236 468 F HN 0.329 nan 8.300 nan 0.000 0.456 469 L N 1.432 122.799 121.223 0.240 0.000 2.365 469 L HA 0.699 5.040 4.340 0.002 0.000 0.267 469 L C 0.248 177.177 176.870 0.100 0.000 1.033 469 L CA -0.810 54.131 54.840 0.169 0.000 0.802 469 L CB 1.950 44.089 42.059 0.132 0.000 1.267 469 L HN 0.538 nan 8.230 nan 0.000 0.457 470 S N 0.136 115.883 115.700 0.078 0.000 2.541 470 S HA 0.613 5.084 4.470 0.002 0.000 0.280 470 S C -2.637 171.998 174.600 0.057 0.000 1.112 470 S CA -1.350 56.873 58.200 0.037 0.000 0.925 470 S CB 1.937 65.171 63.200 0.055 0.000 1.067 470 S HN 0.189 nan 8.310 nan 0.000 0.479 471 P HA 0.521 nan 4.420 nan 0.000 0.271 471 P C -1.275 175.904 177.300 -0.201 0.000 1.233 471 P CA -0.212 62.803 63.100 -0.141 0.000 0.789 471 P CB 0.578 32.141 31.700 -0.229 0.000 0.951 472 A N 0.354 123.002 122.820 -0.287 0.000 2.601 472 A HA 0.672 4.994 4.320 0.002 0.000 0.291 472 A C -1.751 175.569 177.584 -0.440 0.000 1.075 472 A CA -0.432 51.420 52.037 -0.309 0.000 0.671 472 A CB 0.646 19.567 19.000 -0.130 0.000 1.277 472 A HN 0.270 nan 8.150 nan 0.000 0.417 473 F N 1.001 120.859 119.950 -0.155 0.000 2.415 473 F HA 0.699 5.227 4.527 0.002 0.000 0.348 473 F C 0.953 176.622 175.800 -0.218 0.000 1.119 473 F CA 0.083 57.973 58.000 -0.183 0.000 1.069 473 F CB 1.779 40.611 39.000 -0.280 0.000 1.124 473 F HN 0.563 nan 8.300 nan 0.000 0.472 474 R N 1.656 122.140 120.500 -0.025 0.000 2.888 474 R HA 0.529 4.870 4.340 0.002 0.000 0.266 474 R C -1.460 174.760 176.300 -0.133 0.000 1.020 474 R CA -1.175 54.836 56.100 -0.147 0.000 0.963 474 R CB 1.674 31.924 30.300 -0.084 0.000 1.197 474 R HN 0.403 nan 8.270 nan 0.000 0.481 475 Y N 0.932 121.257 120.300 0.042 0.000 2.326 475 Y HA 0.229 4.781 4.550 0.002 0.000 0.324 475 Y C 0.493 176.368 175.900 -0.041 0.000 1.291 475 Y CA -0.113 58.012 58.100 0.041 0.000 1.348 475 Y CB 1.027 39.546 38.460 0.099 0.000 1.294 475 Y HN 0.463 nan 8.280 nan 0.000 0.525 476 Q N 0.620 120.479 119.800 0.097 0.000 2.482 476 Q HA 0.541 4.882 4.340 0.002 0.000 0.286 476 Q C -3.115 172.794 176.000 -0.152 0.000 1.007 476 Q CA -2.252 53.527 55.803 -0.041 0.000 0.801 476 Q CB 1.938 30.657 28.738 -0.031 0.000 1.455 476 Q HN 0.334 nan 8.270 nan 0.000 0.398 477 P HA 0.093 nan 4.420 nan 0.000 0.269 477 P C -0.814 176.229 177.300 -0.427 0.000 1.209 477 P CA -0.012 62.897 63.100 -0.318 0.000 0.776 477 P CB 0.508 32.040 31.700 -0.280 0.000 0.876 478 D N 3.051 123.061 120.400 -0.651 0.000 2.414 478 D HA 0.024 4.665 4.640 0.002 0.000 0.242 478 D C -1.009 174.637 176.300 -1.090 0.000 1.129 478 D CA -0.930 52.429 54.000 -1.068 0.000 0.885 478 D CB 0.487 40.197 40.800 -1.816 0.000 1.198 478 D HN 0.320 nan 8.370 nan 0.000 0.437 479 P HA -0.066 nan 4.420 nan 0.000 0.223 479 P C 0.364 177.305 177.300 -0.598 0.000 1.151 479 P CA 0.720 63.407 63.100 -0.688 0.000 0.787 479 P CB 0.125 31.434 31.700 -0.651 0.000 0.788 480 W N 0.000 120.836 121.300 -0.773 0.000 2.388 480 W HA 0.000 4.661 4.660 0.002 0.000 0.303 480 W CA 0.000 57.067 57.345 -0.463 0.000 1.226 480 W CB 0.000 29.156 29.460 -0.507 0.000 1.126 480 W HN 0.000 nan 8.180 nan 0.000 0.535