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 2xq8_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.191 177.300 -0.181 0.000 1.155 7 P CA 0.000 63.133 63.100 0.054 0.000 0.800 7 P CB 0.000 31.749 31.700 0.081 0.000 0.726 8 P HA 0.174 nan 4.420 nan 0.000 0.271 8 P C -2.281 174.511 177.300 -0.847 0.000 1.216 8 P CA -1.190 61.092 63.100 -1.364 0.000 0.776 8 P CB -0.290 30.910 31.700 -0.833 0.000 0.881 9 P HA 0.143 nan 4.420 nan 0.000 0.270 9 P C 0.188 177.314 177.300 -0.290 0.000 1.242 9 P CA 0.146 62.994 63.100 -0.421 0.000 0.768 9 P CB 0.165 31.694 31.700 -0.285 0.000 0.820 10 I N 2.638 123.095 120.570 -0.189 0.000 2.664 10 I HA 0.108 4.282 4.170 0.007 0.000 0.284 10 I C 1.177 177.234 176.117 -0.100 0.000 1.154 10 I CA 0.216 61.436 61.300 -0.134 0.000 1.402 10 I CB -0.031 37.913 38.000 -0.094 0.000 1.395 10 I HN 0.385 nan 8.210 nan 0.000 0.545 11 A N 5.653 128.415 122.820 -0.096 0.000 2.373 11 A HA 0.557 4.881 4.320 0.007 0.000 0.291 11 A C 0.249 177.804 177.584 -0.049 0.000 1.171 11 A CA -0.553 51.443 52.037 -0.067 0.000 0.922 11 A CB 0.935 19.891 19.000 -0.073 0.000 1.400 11 A HN 0.695 nan 8.150 nan 0.000 0.474 12 D N -1.091 119.288 120.400 -0.035 0.000 2.473 12 D HA 0.206 4.850 4.640 0.007 0.000 0.230 12 D C -0.170 176.115 176.300 -0.026 0.000 1.097 12 D CA 0.481 54.465 54.000 -0.028 0.000 0.861 12 D CB 0.805 41.593 40.800 -0.021 0.000 1.114 12 D HN 0.435 nan 8.370 nan 0.000 0.500 13 E N 0.018 120.203 120.200 -0.025 0.000 2.460 13 E HA 0.385 4.740 4.350 0.007 0.000 0.277 13 E C -2.651 173.935 176.600 -0.022 0.000 1.010 13 E CA -2.003 54.384 56.400 -0.021 0.000 0.838 13 E CB 0.832 30.524 29.700 -0.014 0.000 1.448 13 E HN -0.288 nan 8.360 nan 0.000 0.462 14 P HA -0.018 nan 4.420 nan 0.000 0.255 14 P C -0.275 177.023 177.300 -0.005 0.000 1.173 14 P CA 0.052 63.143 63.100 -0.015 0.000 0.780 14 P CB -0.154 31.539 31.700 -0.012 0.000 0.758 15 L N 4.390 125.608 121.223 -0.008 0.000 2.477 15 L HA 0.178 4.523 4.340 0.007 0.000 0.272 15 L C 0.121 177.020 176.870 0.047 0.000 1.157 15 L CA 0.830 55.682 54.840 0.019 0.000 0.889 15 L CB 0.055 42.113 42.059 -0.003 0.000 1.158 15 L HN 0.173 nan 8.230 nan 0.000 0.473 16 T N 5.071 119.667 114.554 0.070 0.000 2.780 16 T HA 0.437 4.792 4.350 0.007 0.000 0.294 16 T C -0.342 174.442 174.700 0.140 0.000 0.949 16 T CA -0.278 61.871 62.100 0.081 0.000 1.074 16 T CB 0.612 69.519 68.868 0.065 0.000 0.910 16 T HN 0.461 nan 8.240 nan 0.000 0.501 17 V N 6.067 126.056 119.914 0.125 0.000 2.435 17 V HA 0.388 4.512 4.120 0.007 0.000 0.290 17 V C 0.201 176.392 176.094 0.161 0.000 1.030 17 V CA -1.002 61.403 62.300 0.174 0.000 0.881 17 V CB 1.643 33.517 31.823 0.086 0.000 0.983 17 V HN 0.779 nan 8.190 nan 0.000 0.445 18 N N 3.165 121.989 118.700 0.207 0.000 2.469 18 N HA 0.368 5.113 4.740 0.007 0.000 0.253 18 N C -0.043 175.581 175.510 0.191 0.000 0.970 18 N CA -0.184 52.968 53.050 0.171 0.000 0.940 18 N CB 2.027 40.602 38.487 0.148 0.000 1.128 18 N HN 0.841 nan 8.380 nan 0.000 0.503 19 T N -0.926 113.742 114.554 0.189 0.000 2.944 19 T HA 0.859 5.213 4.350 0.007 0.000 0.284 19 T C 0.466 175.325 174.700 0.265 0.000 1.010 19 T CA -0.891 61.344 62.100 0.226 0.000 1.025 19 T CB 2.216 71.229 68.868 0.240 0.000 1.079 19 T HN 0.391 nan 8.240 nan 0.000 0.516 20 G N -0.029 108.925 108.800 0.257 0.000 2.667 20 G HA2 0.585 4.550 3.960 0.007 0.000 0.294 20 G HA3 0.585 4.550 3.960 0.007 0.000 0.294 20 G C -1.792 173.222 174.900 0.190 0.000 1.467 20 G CA -0.949 44.315 45.100 0.273 0.000 0.852 20 G HN 0.888 nan 8.290 nan 0.000 0.521 21 I N 0.956 121.648 120.570 0.203 0.000 2.497 21 I HA 0.214 4.388 4.170 0.007 0.000 0.284 21 I C -1.526 174.874 176.117 0.472 0.000 1.060 21 I CA -0.655 60.814 61.300 0.281 0.000 1.071 21 I CB 2.446 40.498 38.000 0.086 0.000 1.216 21 I HN 0.563 nan 8.210 nan 0.000 0.442 22 Y N 7.437 127.948 120.300 0.351 0.000 2.804 22 Y HA 0.439 4.994 4.550 0.008 0.000 0.330 22 Y C 0.101 176.075 175.900 0.123 0.000 1.092 22 Y CA -0.586 57.687 58.100 0.288 0.000 1.315 22 Y CB 0.472 39.131 38.460 0.332 0.000 1.188 22 Y HN 0.396 nan 8.280 nan 0.000 0.512 23 L N 7.102 128.289 121.223 -0.059 0.000 2.700 23 L HA -0.132 4.212 4.340 0.007 0.000 0.276 23 L C 0.928 177.657 176.870 -0.235 0.000 1.200 23 L CA 0.706 55.432 54.840 -0.190 0.000 0.951 23 L CB 0.164 42.037 42.059 -0.309 0.000 1.226 23 L HN 0.752 nan 8.230 nan 0.000 0.489 24 I N 0.822 121.293 120.570 -0.165 0.000 2.731 24 I HA 0.079 4.254 4.170 0.007 0.000 0.260 24 I C 0.747 176.822 176.117 -0.069 0.000 1.138 24 I CA 0.763 61.993 61.300 -0.118 0.000 1.461 24 I CB 0.220 38.096 38.000 -0.206 0.000 1.128 24 I HN 0.564 nan 8.210 nan 0.000 0.438 25 E N -0.020 120.155 120.200 -0.041 0.000 2.292 25 E HA 0.407 4.761 4.350 0.007 0.000 0.272 25 E C -1.731 174.962 176.600 0.154 0.000 0.881 25 E CA -0.387 56.067 56.400 0.090 0.000 0.754 25 E CB 2.655 32.431 29.700 0.126 0.000 1.201 25 E HN -0.040 nan 8.360 nan 0.000 0.425 26 C N 3.370 122.794 119.300 0.206 0.000 2.498 26 C HA 0.861 5.325 4.460 0.007 0.000 0.316 26 C C -1.135 174.022 174.990 0.279 0.000 1.209 26 C CA -0.582 58.517 59.018 0.136 0.000 1.518 26 C CB -0.198 27.541 27.740 -0.003 0.000 2.147 26 C HN 0.763 nan 8.230 nan 0.000 0.483 27 Y N -0.808 119.508 120.300 0.027 0.000 2.774 27 Y HA 0.572 5.126 4.550 0.007 0.000 0.346 27 Y C 0.313 176.219 175.900 0.011 0.000 1.222 27 Y CA -0.710 57.376 58.100 -0.024 0.000 1.088 27 Y CB 0.273 38.712 38.460 -0.036 0.000 1.354 27 Y HN 0.462 nan 8.280 nan 0.000 0.455 28 S N 0.451 116.249 115.700 0.164 0.000 3.682 28 S HA -0.220 4.254 4.470 0.007 0.000 0.354 28 S C -0.402 174.233 174.600 0.058 0.000 1.034 28 S CA 0.697 58.961 58.200 0.107 0.000 1.084 28 S CB -1.136 62.160 63.200 0.159 0.000 0.903 28 S HN 0.737 nan 8.310 nan 0.000 0.470 29 L N 1.970 123.225 121.223 0.053 0.000 2.418 29 L HA 0.220 4.564 4.340 0.007 0.000 0.274 29 L C 0.268 177.215 176.870 0.127 0.000 1.135 29 L CA 0.321 55.191 54.840 0.049 0.000 0.870 29 L CB 0.442 42.409 42.059 -0.152 0.000 1.154 29 L HN 0.188 nan 8.230 nan 0.000 0.462 30 D N 3.696 124.172 120.400 0.128 0.000 2.460 30 D HA 0.080 4.724 4.640 0.007 0.000 0.232 30 D C 0.145 176.555 176.300 0.184 0.000 1.079 30 D CA -0.387 53.697 54.000 0.139 0.000 0.864 30 D CB 1.339 42.196 40.800 0.094 0.000 1.048 30 D HN 0.662 nan 8.370 nan 0.000 0.523 31 D N 2.059 122.608 120.400 0.247 0.000 2.123 31 D HA -0.156 4.488 4.640 0.007 0.000 0.196 31 D C 1.915 178.354 176.300 0.231 0.000 0.992 31 D CA 0.996 55.208 54.000 0.354 0.000 0.833 31 D CB 0.473 41.493 40.800 0.366 0.000 0.954 31 D HN 0.256 nan 8.370 nan 0.000 0.455 32 K N 0.231 120.681 120.400 0.083 0.000 2.026 32 K HA -0.027 4.298 4.320 0.007 0.000 0.208 32 K C 1.977 178.618 176.600 0.069 0.000 1.048 32 K CA 1.189 57.487 56.287 0.018 0.000 0.929 32 K CB -0.274 32.221 32.500 -0.008 0.000 0.713 32 K HN 0.131 nan 8.250 nan 0.000 0.439 33 A N 0.743 123.613 122.820 0.084 0.000 2.123 33 A HA -0.044 4.281 4.320 0.007 0.000 0.214 33 A C -0.037 177.607 177.584 0.100 0.000 1.152 33 A CA 0.389 52.470 52.037 0.075 0.000 0.728 33 A CB -0.088 18.945 19.000 0.055 0.000 0.814 33 A HN 0.447 nan 8.150 nan 0.000 0.464 34 E N 0.465 120.753 120.200 0.146 0.000 2.246 34 E HA -0.166 4.189 4.350 0.007 0.000 0.211 34 E C -0.108 176.563 176.600 0.120 0.000 1.278 34 E CA 0.639 57.132 56.400 0.155 0.000 0.694 34 E CB -2.493 27.305 29.700 0.164 0.000 1.166 34 E HN 0.803 nan 8.360 nan 0.000 0.370 35 T N -1.991 112.634 114.554 0.118 0.000 2.864 35 T HA 0.805 5.160 4.350 0.007 0.000 0.299 35 T C -0.483 174.316 174.700 0.165 0.000 1.166 35 T CA -0.899 61.257 62.100 0.092 0.000 1.007 35 T CB 2.084 70.956 68.868 0.007 0.000 1.219 35 T HN 0.335 nan 8.240 nan 0.000 0.506 36 F N -1.341 118.535 119.950 -0.122 0.000 2.754 36 F HA 0.895 5.426 4.527 0.007 0.000 0.320 36 F C -1.544 174.104 175.800 -0.255 0.000 1.156 36 F CA -1.483 56.400 58.000 -0.196 0.000 0.950 36 F CB 1.409 40.259 39.000 -0.250 0.000 1.388 36 F HN 0.673 nan 8.300 nan 0.000 0.485 37 K N 1.504 121.641 120.400 -0.439 0.000 2.426 37 K HA 0.694 5.019 4.320 0.007 0.000 0.254 37 K C -1.825 174.257 176.600 -0.864 0.000 0.936 37 K CA -1.027 54.804 56.287 -0.761 0.000 0.801 37 K CB 2.587 34.553 32.500 -0.890 0.000 1.139 37 K HN 0.656 nan 8.250 nan 0.000 0.424 38 V N 2.499 122.097 119.914 -0.527 0.000 2.735 38 V HA 0.500 4.625 4.120 0.007 0.000 0.310 38 V C -1.651 174.342 176.094 -0.168 0.000 1.061 38 V CA -0.641 61.508 62.300 -0.253 0.000 0.913 38 V CB 2.037 33.833 31.823 -0.045 0.000 1.005 38 V HN 0.833 nan 8.190 nan 0.000 0.428 39 N N 4.464 123.102 118.700 -0.104 0.000 2.442 39 N HA 0.854 5.598 4.740 0.007 0.000 0.274 39 N C -0.800 174.472 175.510 -0.397 0.000 1.002 39 N CA 0.375 53.278 53.050 -0.245 0.000 0.910 39 N CB 1.894 40.360 38.487 -0.035 0.000 1.244 39 N HN 1.104 nan 8.380 nan 0.000 0.492 40 A N 1.910 124.266 122.820 -0.773 0.000 2.588 40 A HA 0.673 4.998 4.320 0.007 0.000 0.290 40 A C -1.579 175.785 177.584 -0.366 0.000 1.136 40 A CA -0.576 51.152 52.037 -0.514 0.000 0.681 40 A CB 0.557 19.400 19.000 -0.262 0.000 1.282 40 A HN 0.416 nan 8.150 nan 0.000 0.421 41 F N -0.054 119.932 119.950 0.060 0.000 2.384 41 F HA 0.576 5.108 4.527 0.008 0.000 0.338 41 F C 0.073 176.079 175.800 0.344 0.000 1.103 41 F CA -0.805 57.298 58.000 0.170 0.000 1.157 41 F CB 1.586 40.693 39.000 0.177 0.000 1.167 41 F HN 0.319 nan 8.300 nan 0.000 0.529 42 L N 3.211 124.787 121.223 0.588 0.000 2.342 42 L HA 0.474 4.819 4.340 0.007 0.000 0.276 42 L C -0.705 176.349 176.870 0.307 0.000 0.997 42 L CA -0.223 54.899 54.840 0.470 0.000 0.838 42 L CB 0.935 43.285 42.059 0.485 0.000 1.224 42 L HN 0.445 nan 8.230 nan 0.000 0.416 43 S N 6.274 122.133 115.700 0.264 0.000 2.429 43 S HA 0.774 5.248 4.470 0.007 0.000 0.302 43 S C -0.367 174.399 174.600 0.277 0.000 1.115 43 S CA -0.579 57.745 58.200 0.206 0.000 1.095 43 S CB 0.898 64.187 63.200 0.147 0.000 0.987 43 S HN 0.530 nan 8.310 nan 0.000 0.474 44 L N 2.320 123.768 121.223 0.375 0.000 2.333 44 L HA 0.863 5.207 4.340 0.007 0.000 0.263 44 L C -0.142 176.961 176.870 0.388 0.000 1.014 44 L CA -0.653 54.426 54.840 0.399 0.000 0.820 44 L CB 2.211 44.532 42.059 0.437 0.000 1.352 44 L HN 0.818 nan 8.230 nan 0.000 0.421 45 S N 0.264 116.215 115.700 0.418 0.000 2.558 45 S HA 0.724 5.198 4.470 0.007 0.000 0.277 45 S C -1.960 172.911 174.600 0.451 0.000 1.143 45 S CA -0.821 57.557 58.200 0.298 0.000 0.865 45 S CB 1.424 64.681 63.200 0.095 0.000 1.102 45 S HN 0.778 nan 8.310 nan 0.000 0.454 46 W N 1.346 122.690 121.300 0.073 0.000 3.275 46 W HA 0.650 5.314 4.660 0.007 0.000 0.306 46 W C -1.613 174.936 176.519 0.050 0.000 1.259 46 W CA -0.955 56.434 57.345 0.073 0.000 1.194 46 W CB 0.689 30.226 29.460 0.127 0.000 1.375 46 W HN 0.894 nan 8.180 nan 0.000 0.564 47 K N 2.093 122.577 120.400 0.139 0.000 2.284 47 K HA 0.245 4.569 4.320 0.007 0.000 0.287 47 K C -0.803 175.865 176.600 0.114 0.000 1.081 47 K CA -0.240 56.055 56.287 0.014 0.000 0.910 47 K CB 1.432 33.937 32.500 0.009 0.000 1.088 47 K HN 0.455 nan 8.250 nan 0.000 0.478 48 D N 4.882 125.286 120.400 0.007 0.000 2.590 48 D HA 0.089 4.733 4.640 0.007 0.000 0.280 48 D C 1.017 177.303 176.300 -0.024 0.000 1.197 48 D CA -0.649 53.400 54.000 0.083 0.000 0.967 48 D CB 0.455 41.364 40.800 0.182 0.000 0.987 48 D HN 0.699 nan 8.370 nan 0.000 0.508 49 R N 0.940 121.425 120.500 -0.025 0.000 2.294 49 R HA -0.186 4.158 4.340 0.007 0.000 0.250 49 R C 1.718 177.997 176.300 -0.035 0.000 1.181 49 R CA 0.696 56.773 56.100 -0.039 0.000 1.016 49 R CB -0.355 29.931 30.300 -0.024 0.000 0.869 49 R HN 0.147 nan 8.270 nan 0.000 0.476 50 R N 1.775 122.258 120.500 -0.027 0.000 2.285 50 R HA -0.019 4.326 4.340 0.007 0.000 0.213 50 R C 1.048 177.340 176.300 -0.014 0.000 1.068 50 R CA 0.964 57.053 56.100 -0.019 0.000 1.004 50 R CB 0.012 30.299 30.300 -0.021 0.000 0.873 50 R HN 0.505 nan 8.270 nan 0.000 0.467 51 L N -3.280 117.919 121.223 -0.041 0.000 3.291 51 L HA 0.606 4.951 4.340 0.007 0.000 0.307 51 L C -0.151 176.654 176.870 -0.108 0.000 1.303 51 L CA -0.849 53.970 54.840 -0.035 0.000 0.949 51 L CB 0.774 42.789 42.059 -0.074 0.000 1.375 51 L HN -0.166 nan 8.230 nan 0.000 0.596 52 A N 1.400 124.165 122.820 -0.091 0.000 2.406 52 A HA 0.589 4.914 4.320 0.007 0.000 0.243 52 A C -0.050 177.589 177.584 0.091 0.000 1.082 52 A CA 0.141 52.107 52.037 -0.118 0.000 0.786 52 A CB 0.176 19.149 19.000 -0.045 0.000 1.029 52 A HN 0.672 nan 8.150 nan 0.000 0.495 53 F N -0.298 119.669 119.950 0.029 0.000 2.675 53 F HA 0.332 4.864 4.527 0.007 0.000 0.390 53 F C -0.517 175.295 175.800 0.019 0.000 1.421 53 F CA -1.779 56.240 58.000 0.032 0.000 1.091 53 F CB -1.679 37.353 39.000 0.053 0.000 2.085 53 F HN 0.732 nan 8.300 nan 0.000 0.525 54 D N 0.987 121.544 120.400 0.262 0.000 3.091 54 D HA -0.214 4.431 4.640 0.007 0.000 0.215 54 D C -1.784 174.494 176.300 -0.035 0.000 1.214 54 D CA 0.684 54.735 54.000 0.085 0.000 0.870 54 D CB -0.685 40.142 40.800 0.044 0.000 0.874 54 D HN 0.357 nan 8.370 nan 0.000 0.393 55 P HA -0.289 nan 4.420 nan 0.000 0.214 55 P C 1.623 178.856 177.300 -0.113 0.000 1.169 55 P CA 1.232 64.270 63.100 -0.103 0.000 0.908 55 P CB 0.109 31.810 31.700 0.002 0.000 0.791 56 V N 1.348 121.229 119.914 -0.055 0.000 2.237 56 V HA -0.210 3.915 4.120 0.007 0.000 0.245 56 V C 2.797 178.856 176.094 -0.057 0.000 1.046 56 V CA 1.918 64.189 62.300 -0.048 0.000 1.007 56 V CB -1.317 30.492 31.823 -0.024 0.000 0.638 56 V HN 0.015 nan 8.190 nan 0.000 0.445 57 R N 1.368 121.840 120.500 -0.046 0.000 2.185 57 R HA -0.100 4.244 4.340 0.007 0.000 0.247 57 R C 1.040 177.303 176.300 -0.061 0.000 1.159 57 R CA 1.530 57.606 56.100 -0.040 0.000 0.988 57 R CB -0.694 29.594 30.300 -0.020 0.000 0.871 57 R HN 0.738 nan 8.270 nan 0.000 0.458 58 S N -3.007 112.630 115.700 -0.105 0.000 2.636 58 S HA 0.522 4.996 4.470 0.007 0.000 0.268 58 S C 0.488 174.972 174.600 -0.193 0.000 1.159 58 S CA -0.274 57.850 58.200 -0.126 0.000 0.815 58 S CB 1.609 64.741 63.200 -0.113 0.000 1.130 58 S HN 0.342 nan 8.310 nan 0.000 0.471 59 G N 0.596 109.292 108.800 -0.173 0.000 2.616 59 G HA2 -0.088 3.876 3.960 0.007 0.000 0.361 59 G HA3 -0.088 3.876 3.960 0.007 0.000 0.361 59 G C 0.491 175.272 174.900 -0.198 0.000 1.361 59 G CA 2.074 47.056 45.100 -0.195 0.000 0.969 59 G HN 2.212 nan 8.290 nan 0.000 0.528 60 V N -3.404 116.371 119.914 -0.231 0.000 3.105 60 V HA 0.778 4.903 4.120 0.007 0.000 0.311 60 V C 1.752 177.751 176.094 -0.160 0.000 1.282 60 V CA 0.573 62.777 62.300 -0.159 0.000 1.065 60 V CB 1.218 32.985 31.823 -0.093 0.000 1.136 60 V HN 1.108 nan 8.190 nan 0.000 0.469 61 R N -0.319 120.147 120.500 -0.056 0.000 2.136 61 R HA -0.087 4.257 4.340 0.007 0.000 0.242 61 R C 0.138 176.521 176.300 0.138 0.000 1.131 61 R CA 2.533 58.647 56.100 0.022 0.000 0.937 61 R CB -0.248 30.066 30.300 0.023 0.000 0.863 61 R HN 0.687 nan 8.270 nan 0.000 0.435 62 V N 0.474 120.468 119.914 0.132 0.000 2.735 62 V HA 0.257 4.382 4.120 0.007 0.000 0.310 62 V C -1.055 175.164 176.094 0.208 0.000 1.061 62 V CA -0.996 61.455 62.300 0.251 0.000 0.913 62 V CB 1.792 33.685 31.823 0.117 0.000 1.005 62 V HN 0.168 nan 8.190 nan 0.000 0.428 63 K N 1.820 122.443 120.400 0.372 0.000 2.274 63 K HA 0.558 4.883 4.320 0.007 0.000 0.262 63 K C -0.391 176.206 176.600 -0.006 0.000 0.961 63 K CA 0.012 56.405 56.287 0.176 0.000 0.833 63 K CB 1.609 34.332 32.500 0.372 0.000 1.102 63 K HN 0.706 nan 8.250 nan 0.000 0.436 64 T N 4.359 118.842 114.554 -0.119 0.000 2.817 64 T HA 0.332 4.687 4.350 0.007 0.000 0.293 64 T C -0.960 173.600 174.700 -0.234 0.000 0.964 64 T CA 0.169 62.214 62.100 -0.090 0.000 1.085 64 T CB 0.001 68.838 68.868 -0.052 0.000 0.921 64 T HN 0.399 nan 8.240 nan 0.000 0.502 65 Y N 1.082 121.417 120.300 0.058 0.000 2.598 65 Y HA 0.531 5.085 4.550 0.007 0.000 0.340 65 Y C 0.461 176.401 175.900 0.067 0.000 1.038 65 Y CA -1.240 56.900 58.100 0.067 0.000 1.100 65 Y CB 1.428 39.935 38.460 0.078 0.000 1.281 65 Y HN 0.462 nan 8.280 nan 0.000 0.488 66 E N 1.837 122.196 120.200 0.265 0.000 2.283 66 E HA 0.293 4.647 4.350 0.007 0.000 0.271 66 E C -1.939 174.770 176.600 0.182 0.000 1.031 66 E CA -2.180 54.325 56.400 0.176 0.000 0.868 66 E CB 1.028 30.805 29.700 0.128 0.000 1.094 66 E HN 0.216 nan 8.360 nan 0.000 0.401 67 P HA -0.212 nan 4.420 nan 0.000 0.217 67 P C 0.456 177.803 177.300 0.079 0.000 1.148 67 P CA 1.264 64.441 63.100 0.129 0.000 0.828 67 P CB 0.207 31.980 31.700 0.122 0.000 0.783 68 E N -0.114 120.132 120.200 0.077 0.000 2.106 68 E HA -0.140 4.214 4.350 0.007 0.000 0.192 68 E C 1.991 178.629 176.600 0.064 0.000 0.984 68 E CA 1.410 57.845 56.400 0.058 0.000 0.806 68 E CB -1.326 28.409 29.700 0.058 0.000 0.750 68 E HN 0.173 nan 8.360 nan 0.000 0.458 69 A N 2.482 125.356 122.820 0.089 0.000 1.834 69 A HA -0.090 4.234 4.320 0.007 0.000 0.216 69 A C 1.464 179.050 177.584 0.003 0.000 1.203 69 A CA 0.938 53.019 52.037 0.073 0.000 0.621 69 A CB -0.558 18.543 19.000 0.169 0.000 0.841 69 A HN 0.147 nan 8.150 nan 0.000 0.446 70 I N -2.266 118.280 120.570 -0.040 0.000 2.882 70 I HA 0.070 4.245 4.170 0.007 0.000 0.286 70 I C 0.196 176.392 176.117 0.132 0.000 1.139 70 I CA -1.250 60.043 61.300 -0.011 0.000 1.379 70 I CB -0.266 37.731 38.000 -0.005 0.000 1.410 70 I HN 0.606 nan 8.210 nan 0.000 0.594 71 W N 6.427 127.749 121.300 0.037 0.000 2.345 71 W HA 0.452 5.117 4.660 0.008 0.000 0.308 71 W C -0.708 175.825 176.519 0.023 0.000 1.273 71 W CA -0.334 57.020 57.345 0.014 0.000 1.243 71 W CB 0.464 29.918 29.460 -0.009 0.000 1.260 71 W HN 0.200 nan 8.180 nan 0.000 0.509 72 I N 7.916 127.897 120.570 -0.983 0.000 2.569 72 I HA 0.407 4.582 4.170 0.007 0.000 0.296 72 I C -2.258 172.768 176.117 -1.818 0.000 1.028 72 I CA -2.710 57.847 61.300 -1.239 0.000 1.082 72 I CB 1.239 38.860 38.000 -0.631 0.000 1.264 72 I HN 0.302 nan 8.210 nan 0.000 0.429 73 P HA 0.319 nan 4.420 nan 0.000 0.285 73 P C -0.793 176.119 177.300 -0.647 0.000 1.259 73 P CA -0.420 61.975 63.100 -1.174 0.000 0.794 73 P CB 0.608 31.796 31.700 -0.853 0.000 0.940 74 E N 2.448 122.402 120.200 -0.410 0.000 2.029 74 E HA 0.151 4.506 4.350 0.007 0.000 0.276 74 E C -0.203 176.302 176.600 -0.159 0.000 1.163 74 E CA -0.130 56.120 56.400 -0.250 0.000 0.909 74 E CB 0.063 29.663 29.700 -0.167 0.000 1.046 74 E HN 0.282 nan 8.360 nan 0.000 0.406 75 I N 4.794 125.283 120.570 -0.135 0.000 2.310 75 I HA 0.167 4.342 4.170 0.007 0.000 0.287 75 I C 0.286 176.428 176.117 0.043 0.000 1.073 75 I CA -0.286 60.992 61.300 -0.036 0.000 1.216 75 I CB 0.200 38.194 38.000 -0.010 0.000 1.415 75 I HN 0.308 nan 8.210 nan 0.000 0.480 76 R N 4.517 125.050 120.500 0.054 0.000 2.404 76 R HA 0.496 4.841 4.340 0.007 0.000 0.291 76 R C -0.731 175.707 176.300 0.229 0.000 1.025 76 R CA -0.630 55.529 56.100 0.097 0.000 0.991 76 R CB 1.117 31.439 30.300 0.037 0.000 1.053 76 R HN 0.102 nan 8.270 nan 0.000 0.479 77 F N 0.925 120.831 119.950 -0.073 0.000 2.399 77 F HA 0.094 4.625 4.527 0.007 0.000 0.342 77 F C 1.420 177.228 175.800 0.012 0.000 1.106 77 F CA -0.858 57.117 58.000 -0.042 0.000 1.196 77 F CB 1.160 40.094 39.000 -0.110 0.000 1.163 77 F HN 0.235 nan 8.300 nan 0.000 0.547 78 V N 1.613 121.654 119.914 0.212 0.000 2.379 78 V HA -0.162 3.963 4.120 0.007 0.000 0.243 78 V C 0.553 176.746 176.094 0.166 0.000 1.035 78 V CA 1.244 63.648 62.300 0.172 0.000 1.035 78 V CB -0.621 31.318 31.823 0.193 0.000 0.673 78 V HN 0.772 nan 8.190 nan 0.000 0.457 79 N N 0.739 119.557 118.700 0.197 0.000 3.105 79 N HA 0.420 5.165 4.740 0.007 0.000 0.256 79 N C -1.127 174.426 175.510 0.071 0.000 1.174 79 N CA -0.124 53.001 53.050 0.125 0.000 1.030 79 N CB 1.012 39.572 38.487 0.121 0.000 1.305 79 N HN 0.126 nan 8.380 nan 0.000 0.509 80 V N 0.989 120.937 119.914 0.057 0.000 2.686 80 V HA 0.183 4.307 4.120 0.007 0.000 0.306 80 V C 0.975 177.065 176.094 -0.006 0.000 1.065 80 V CA -0.817 61.492 62.300 0.015 0.000 0.894 80 V CB 1.865 33.699 31.823 0.019 0.000 1.004 80 V HN 0.449 nan 8.190 nan 0.000 0.424 81 E N 3.068 123.252 120.200 -0.026 0.000 2.072 81 E HA -0.218 4.136 4.350 0.007 0.000 0.218 81 E C 0.191 176.778 176.600 -0.021 0.000 1.051 81 E CA 2.030 58.416 56.400 -0.023 0.000 0.880 81 E CB 0.081 29.762 29.700 -0.032 0.000 0.783 81 E HN 0.860 nan 8.360 nan 0.000 0.473 82 N N -0.968 117.713 118.700 -0.031 0.000 2.890 82 N HA 0.464 5.209 4.740 0.007 0.000 0.317 82 N C -1.078 174.405 175.510 -0.045 0.000 1.355 82 N CA -0.274 52.757 53.050 -0.031 0.000 0.803 82 N CB 0.787 39.257 38.487 -0.028 0.000 1.465 82 N HN 0.156 nan 8.380 nan 0.000 0.591 83 A N 0.607 123.401 122.820 -0.044 0.000 2.573 83 A HA -0.013 4.311 4.320 0.007 0.000 0.250 83 A C 0.100 177.631 177.584 -0.089 0.000 1.049 83 A CA 0.096 52.096 52.037 -0.062 0.000 0.767 83 A CB -0.550 18.422 19.000 -0.046 0.000 0.965 83 A HN 0.594 nan 8.150 nan 0.000 0.514 84 R N 2.988 123.392 120.500 -0.160 0.000 2.494 84 R HA 0.003 4.348 4.340 0.007 0.000 0.291 84 R C -0.498 175.737 176.300 -0.110 0.000 0.953 84 R CA -0.052 55.911 56.100 -0.227 0.000 1.098 84 R CB 0.354 30.322 30.300 -0.553 0.000 0.911 84 R HN 0.632 nan 8.270 nan 0.000 0.407 85 D N 2.863 123.245 120.400 -0.030 0.000 2.631 85 D HA 0.161 4.805 4.640 0.007 0.000 0.227 85 D C -0.720 175.617 176.300 0.062 0.000 1.146 85 D CA -0.216 53.791 54.000 0.011 0.000 1.009 85 D CB 0.239 41.046 40.800 0.012 0.000 1.057 85 D HN 0.616 nan 8.370 nan 0.000 0.509 86 A N 2.662 125.524 122.820 0.071 0.000 2.289 86 A HA 0.426 4.751 4.320 0.007 0.000 0.298 86 A C -0.232 177.406 177.584 0.091 0.000 1.208 86 A CA -0.619 51.497 52.037 0.130 0.000 0.845 86 A CB 0.746 19.845 19.000 0.164 0.000 1.125 86 A HN 0.296 nan 8.150 nan 0.000 0.517 87 D N 1.101 121.553 120.400 0.087 0.000 2.198 87 D HA 0.495 5.139 4.640 0.007 0.000 0.247 87 D C -0.225 176.115 176.300 0.068 0.000 1.010 87 D CA -0.150 53.889 54.000 0.065 0.000 0.880 87 D CB 1.823 42.651 40.800 0.047 0.000 1.209 87 D HN 0.208 nan 8.370 nan 0.000 0.451 88 V N 1.791 121.734 119.914 0.047 0.000 2.644 88 V HA 0.157 4.282 4.120 0.007 0.000 0.295 88 V C 1.141 177.214 176.094 -0.034 0.000 1.053 88 V CA -0.407 61.889 62.300 -0.005 0.000 0.987 88 V CB 1.825 33.661 31.823 0.021 0.000 1.006 88 V HN 0.402 nan 8.190 nan 0.000 0.472 89 V N 1.904 121.749 119.914 -0.114 0.000 2.490 89 V HA 0.222 4.347 4.120 0.007 0.000 0.238 89 V C 0.165 176.194 176.094 -0.108 0.000 1.056 89 V CA 1.151 63.391 62.300 -0.100 0.000 1.075 89 V CB 0.395 32.124 31.823 -0.156 0.000 0.746 89 V HN 1.022 nan 8.190 nan 0.000 0.479 90 D N -1.949 118.355 120.400 -0.160 0.000 2.706 90 D HA 0.439 5.084 4.640 0.007 0.000 0.225 90 D C -1.539 174.714 176.300 -0.079 0.000 1.241 90 D CA -0.299 53.644 54.000 -0.095 0.000 0.784 90 D CB 1.590 42.334 40.800 -0.093 0.000 1.521 90 D HN 0.103 nan 8.370 nan 0.000 0.461 91 I N 1.593 122.171 120.570 0.014 0.000 2.466 91 I HA 0.449 4.624 4.170 0.007 0.000 0.289 91 I C -0.687 175.478 176.117 0.081 0.000 1.026 91 I CA -0.626 60.724 61.300 0.084 0.000 1.078 91 I CB 2.116 40.234 38.000 0.196 0.000 1.249 91 I HN 0.145 nan 8.210 nan 0.000 0.429 92 S N 4.740 120.467 115.700 0.046 0.000 2.733 92 S HA 0.439 4.914 4.470 0.007 0.000 0.294 92 S C -0.491 174.110 174.600 0.003 0.000 1.149 92 S CA -0.509 57.714 58.200 0.038 0.000 1.034 92 S CB 1.982 65.185 63.200 0.006 0.000 1.015 92 S HN 0.262 nan 8.310 nan 0.000 0.486 93 V N 3.204 123.146 119.914 0.046 0.000 2.432 93 V HA 0.398 4.522 4.120 0.007 0.000 0.275 93 V C 0.822 176.804 176.094 -0.187 0.000 1.043 93 V CA -0.313 61.929 62.300 -0.096 0.000 0.925 93 V CB 1.570 33.363 31.823 -0.050 0.000 0.985 93 V HN 0.852 nan 8.190 nan 0.000 0.466 94 S N 5.861 121.427 115.700 -0.224 0.000 2.608 94 S HA 0.253 4.727 4.470 0.007 0.000 0.261 94 S C -1.445 172.896 174.600 -0.432 0.000 1.314 94 S CA -0.881 57.213 58.200 -0.177 0.000 0.992 94 S CB 1.089 64.218 63.200 -0.119 0.000 0.935 94 S HN 0.630 nan 8.310 nan 0.000 0.564 95 P HA 0.004 nan 4.420 nan 0.000 0.220 95 P C 0.318 177.528 177.300 -0.149 0.000 1.152 95 P CA 0.697 63.719 63.100 -0.130 0.000 0.812 95 P CB -0.168 31.735 31.700 0.338 0.000 0.792 96 D N -0.645 119.695 120.400 -0.099 0.000 2.368 96 D HA 0.040 4.684 4.640 0.007 0.000 0.250 96 D C 1.277 177.501 176.300 -0.127 0.000 1.142 96 D CA 0.552 54.505 54.000 -0.078 0.000 0.925 96 D CB -1.523 39.249 40.800 -0.047 0.000 0.896 96 D HN 0.196 nan 8.370 nan 0.000 0.525 97 G N -0.772 107.893 108.800 -0.225 0.000 2.179 97 G HA2 -0.286 3.678 3.960 0.007 0.000 0.257 97 G HA3 -0.286 3.678 3.960 0.007 0.000 0.257 97 G C 0.288 175.040 174.900 -0.247 0.000 1.010 97 G CA 0.418 45.375 45.100 -0.238 0.000 0.736 97 G HN 0.512 nan 8.290 nan 0.000 0.513 98 T N 0.672 115.077 114.554 -0.249 0.000 2.749 98 T HA 0.484 4.838 4.350 0.007 0.000 0.295 98 T C 0.615 175.101 174.700 -0.357 0.000 0.936 98 T CA -0.147 61.797 62.100 -0.260 0.000 1.060 98 T CB 1.180 69.955 68.868 -0.155 0.000 0.904 98 T HN 0.417 nan 8.240 nan 0.000 0.500 99 V N 5.977 125.530 119.914 -0.601 0.000 2.481 99 V HA 0.399 4.523 4.120 0.007 0.000 0.286 99 V C 0.092 175.892 176.094 -0.491 0.000 1.042 99 V CA -0.802 61.078 62.300 -0.700 0.000 0.928 99 V CB 1.616 32.604 31.823 -1.391 0.000 0.986 99 V HN 0.688 nan 8.190 nan 0.000 0.462 100 Q N 3.634 123.291 119.800 -0.238 0.000 2.394 100 Q HA 0.387 4.732 4.340 0.007 0.000 0.259 100 Q C -1.419 174.604 176.000 0.037 0.000 1.021 100 Q CA -0.382 55.374 55.803 -0.078 0.000 0.805 100 Q CB 2.320 31.024 28.738 -0.056 0.000 1.226 100 Q HN 0.794 nan 8.270 nan 0.000 0.476 101 Y N 2.971 123.266 120.300 -0.007 0.000 2.409 101 Y HA 0.616 5.171 4.550 0.007 0.000 0.339 101 Y C -1.577 174.350 175.900 0.046 0.000 1.033 101 Y CA -1.105 57.036 58.100 0.069 0.000 1.094 101 Y CB 1.188 39.782 38.460 0.225 0.000 1.210 101 Y HN 0.551 nan 8.280 nan 0.000 0.456 102 L N 6.242 127.072 121.223 -0.655 0.000 2.516 102 L HA 0.426 4.770 4.340 0.007 0.000 0.267 102 L C -1.327 175.153 176.870 -0.651 0.000 0.957 102 L CA -0.230 54.283 54.840 -0.544 0.000 0.860 102 L CB 1.799 43.609 42.059 -0.415 0.000 1.265 102 L HN 0.835 nan 8.230 nan 0.000 0.403 103 E N 3.597 123.580 120.200 -0.361 0.000 2.370 103 E HA 0.652 5.007 4.350 0.007 0.000 0.259 103 E C -0.932 175.817 176.600 0.249 0.000 0.947 103 E CA -1.171 55.188 56.400 -0.070 0.000 0.809 103 E CB 1.844 31.581 29.700 0.062 0.000 1.300 103 E HN 0.384 nan 8.360 nan 0.000 0.419 104 R N 1.493 122.155 120.500 0.270 0.000 2.850 104 R HA 0.186 4.531 4.340 0.007 0.000 0.266 104 R C -1.481 174.875 176.300 0.095 0.000 1.782 104 R CA -0.445 55.811 56.100 0.259 0.000 1.310 104 R CB 0.230 30.688 30.300 0.263 0.000 1.337 104 R HN 0.586 nan 8.270 nan 0.000 0.546 105 F N 0.913 120.897 119.950 0.057 0.000 2.375 105 F HA 0.679 5.211 4.527 0.007 0.000 0.313 105 F C -0.074 175.703 175.800 -0.037 0.000 1.176 105 F CA -0.819 57.163 58.000 -0.029 0.000 1.142 105 F CB 0.974 39.896 39.000 -0.130 0.000 1.275 105 F HN 0.210 nan 8.300 nan 0.000 0.544 106 S N 0.582 116.307 115.700 0.042 0.000 2.750 106 S HA 0.825 5.300 4.470 0.007 0.000 0.276 106 S C -1.020 173.631 174.600 0.086 0.000 1.165 106 S CA -0.336 57.856 58.200 -0.012 0.000 1.047 106 S CB 0.638 63.837 63.200 -0.001 0.000 1.056 106 S HN 1.292 nan 8.310 nan 0.000 0.481 107 A N 3.064 125.947 122.820 0.105 0.000 2.384 107 A HA 0.927 5.252 4.320 0.007 0.000 0.312 107 A C -0.074 177.436 177.584 -0.124 0.000 1.113 107 A CA -1.300 50.720 52.037 -0.028 0.000 0.779 107 A CB 1.256 20.187 19.000 -0.115 0.000 1.307 107 A HN 1.043 nan 8.150 nan 0.000 0.436 108 R N 0.475 120.885 120.500 -0.150 0.000 2.346 108 R HA 0.660 5.005 4.340 0.007 0.000 0.311 108 R C -1.581 174.556 176.300 -0.271 0.000 0.983 108 R CA -0.424 55.525 56.100 -0.250 0.000 0.880 108 R CB 1.081 31.280 30.300 -0.167 0.000 1.100 108 R HN 0.284 nan 8.270 nan 0.000 0.453 109 V N 4.868 124.485 119.914 -0.496 0.000 2.459 109 V HA 0.285 4.410 4.120 0.007 0.000 0.295 109 V C 0.004 175.936 176.094 -0.270 0.000 1.029 109 V CA -0.948 61.079 62.300 -0.455 0.000 0.874 109 V CB 1.602 32.889 31.823 -0.895 0.000 0.985 109 V HN 0.727 nan 8.190 nan 0.000 0.438 110 L N 4.170 125.341 121.223 -0.087 0.000 2.315 110 L HA 0.471 4.815 4.340 0.007 0.000 0.278 110 L C 0.319 177.228 176.870 0.065 0.000 1.088 110 L CA 0.347 55.190 54.840 0.005 0.000 0.899 110 L CB 0.825 42.894 42.059 0.017 0.000 1.277 110 L HN 0.780 nan 8.230 nan 0.000 0.431 111 S N 5.663 121.444 115.700 0.135 0.000 2.472 111 S HA 0.687 5.162 4.470 0.007 0.000 0.303 111 S C -2.552 172.113 174.600 0.107 0.000 1.099 111 S CA -1.504 56.787 58.200 0.150 0.000 1.077 111 S CB 1.585 64.914 63.200 0.215 0.000 1.031 111 S HN 0.320 nan 8.310 nan 0.000 0.487 112 P HA 0.450 nan 4.420 nan 0.000 0.279 112 P C -1.265 176.024 177.300 -0.018 0.000 1.252 112 P CA -0.572 62.561 63.100 0.054 0.000 0.811 112 P CB 0.746 32.479 31.700 0.055 0.000 1.035 113 L N 0.561 121.733 121.223 -0.085 0.000 2.333 113 L HA 0.528 4.873 4.340 0.007 0.000 0.263 113 L C -0.092 176.554 176.870 -0.374 0.000 1.014 113 L CA -0.654 54.010 54.840 -0.293 0.000 0.820 113 L CB 1.756 43.522 42.059 -0.488 0.000 1.352 113 L HN 0.210 nan 8.230 nan 0.000 0.421 114 D N 0.063 120.239 120.400 -0.374 0.000 2.462 114 D HA 0.347 4.992 4.640 0.007 0.000 0.249 114 D C -0.157 176.077 176.300 -0.110 0.000 1.117 114 D CA -0.265 53.605 54.000 -0.216 0.000 0.900 114 D CB 0.478 41.175 40.800 -0.172 0.000 1.039 114 D HN 0.290 nan 8.370 nan 0.000 0.516 115 F N 1.570 121.750 119.950 0.382 0.000 2.725 115 F HA 0.223 4.754 4.527 0.008 0.000 0.303 115 F C 2.258 178.347 175.800 0.482 0.000 1.167 115 F CA -0.234 57.994 58.000 0.380 0.000 1.403 115 F CB -0.006 39.119 39.000 0.208 0.000 1.077 115 F HN 0.256 nan 8.300 nan 0.000 0.537 116 R N 0.712 121.546 120.500 0.557 0.000 2.117 116 R HA -0.076 4.269 4.340 0.007 0.000 0.243 116 R C 1.224 177.814 176.300 0.483 0.000 1.143 116 R CA 1.281 57.658 56.100 0.462 0.000 0.968 116 R CB -0.029 30.321 30.300 0.083 0.000 0.863 116 R HN 0.216 nan 8.270 nan 0.000 0.444 117 R N -0.257 120.426 120.500 0.306 0.000 2.831 117 R HA 0.014 4.358 4.340 0.007 0.000 0.337 117 R C 0.297 176.851 176.300 0.424 0.000 1.200 117 R CA -0.318 55.916 56.100 0.223 0.000 1.088 117 R CB 0.203 30.333 30.300 -0.283 0.000 1.397 117 R HN 0.191 nan 8.270 nan 0.000 0.581 118 Y N 3.205 123.753 120.300 0.414 0.000 1.891 118 Y HA -0.312 4.243 4.550 0.007 0.000 0.206 118 Y C -1.138 174.866 175.900 0.173 0.000 1.161 118 Y CA 2.406 60.731 58.100 0.375 0.000 0.966 118 Y CB -1.540 37.139 38.460 0.365 0.000 0.784 118 Y HN 0.115 nan 8.280 nan 0.000 0.549 119 P HA 0.001 nan 4.420 nan 0.000 0.231 119 P C 0.241 176.971 177.300 -0.950 0.000 1.168 119 P CA 1.356 63.791 63.100 -1.107 0.000 0.779 119 P CB -0.228 30.782 31.700 -1.151 0.000 0.844 120 F N 1.057 120.961 119.950 -0.076 0.000 2.942 120 F HA 0.227 4.759 4.527 0.007 0.000 0.324 120 F C 0.418 176.203 175.800 -0.025 0.000 1.265 120 F CA -1.073 56.872 58.000 -0.092 0.000 1.255 120 F CB -0.120 38.889 39.000 0.014 0.000 1.048 120 F HN -0.135 nan 8.300 nan 0.000 0.512 121 D N -0.712 119.734 120.400 0.076 0.000 2.256 121 D HA 0.354 4.999 4.640 0.007 0.000 0.246 121 D C -0.427 175.953 176.300 0.133 0.000 1.042 121 D CA -0.492 53.570 54.000 0.102 0.000 0.841 121 D CB 2.005 42.909 40.800 0.173 0.000 1.223 121 D HN -0.109 nan 8.370 nan 0.000 0.470 122 S N 1.033 116.802 115.700 0.116 0.000 2.608 122 S HA 0.444 4.918 4.470 0.007 0.000 0.291 122 S C -0.421 174.247 174.600 0.114 0.000 1.146 122 S CA -0.701 57.592 58.200 0.154 0.000 1.043 122 S CB 1.376 64.629 63.200 0.090 0.000 1.037 122 S HN 0.378 nan 8.310 nan 0.000 0.520 123 Q N 0.814 120.676 119.800 0.103 0.000 2.458 123 Q HA 0.550 4.895 4.340 0.007 0.000 0.282 123 Q C -0.708 175.222 176.000 -0.118 0.000 1.106 123 Q CA -0.580 55.197 55.803 -0.042 0.000 0.814 123 Q CB 1.977 30.622 28.738 -0.155 0.000 1.425 123 Q HN 0.655 nan 8.270 nan 0.000 0.437 124 T N 0.664 115.123 114.554 -0.158 0.000 2.965 124 T HA 0.625 4.980 4.350 0.007 0.000 0.306 124 T C -0.825 173.680 174.700 -0.325 0.000 0.991 124 T CA -0.409 61.559 62.100 -0.219 0.000 1.001 124 T CB 0.025 68.805 68.868 -0.147 0.000 0.984 124 T HN 0.365 nan 8.240 nan 0.000 0.446 125 L N 4.705 125.673 121.223 -0.425 0.000 2.416 125 L HA 0.665 5.009 4.340 0.007 0.000 0.262 125 L C 0.377 176.948 176.870 -0.497 0.000 1.093 125 L CA -1.178 53.427 54.840 -0.392 0.000 0.801 125 L CB 1.054 42.755 42.059 -0.597 0.000 1.191 125 L HN 0.610 nan 8.230 nan 0.000 0.459 126 H N 1.757 120.794 119.070 -0.055 0.000 2.806 126 H HA 0.573 5.133 4.556 0.007 0.000 0.367 126 H C -0.985 174.190 175.328 -0.255 0.000 1.136 126 H CA -0.497 55.431 56.048 -0.200 0.000 1.178 126 H CB 2.708 32.203 29.762 -0.445 0.000 1.718 126 H HN 0.354 nan 8.280 nan 0.000 0.540 127 I N 1.857 122.346 120.570 -0.135 0.000 2.689 127 I HA 0.124 4.298 4.170 0.007 0.000 0.299 127 I C -0.381 175.599 176.117 -0.228 0.000 1.059 127 I CA -0.589 60.602 61.300 -0.182 0.000 1.055 127 I CB 1.962 39.967 38.000 0.008 0.000 1.243 127 I HN 0.479 nan 8.210 nan 0.000 0.425 128 Y N 3.477 123.666 120.300 -0.185 0.000 2.808 128 Y HA 0.379 4.933 4.550 0.007 0.000 0.244 128 Y C 0.014 175.804 175.900 -0.182 0.000 1.033 128 Y CA -0.289 57.747 58.100 -0.107 0.000 1.415 128 Y CB 0.086 38.533 38.460 -0.022 0.000 1.420 128 Y HN 0.262 nan 8.280 nan 0.000 0.484 129 L N 1.073 122.205 121.223 -0.150 0.000 3.000 129 L HA -0.198 4.146 4.340 0.007 0.000 0.682 129 L C -0.493 176.401 176.870 0.040 0.000 1.047 129 L CA 0.094 54.879 54.840 -0.092 0.000 1.334 129 L CB -2.102 39.888 42.059 -0.116 0.000 1.859 129 L HN 0.188 nan 8.230 nan 0.000 0.890 130 I N -0.896 119.707 120.570 0.055 0.000 3.244 130 I HA 0.846 5.020 4.170 0.007 0.000 0.314 130 I C 0.469 176.611 176.117 0.041 0.000 1.043 130 I CA -1.083 60.254 61.300 0.062 0.000 1.099 130 I CB 1.664 39.691 38.000 0.045 0.000 1.449 130 I HN 0.176 nan 8.210 nan 0.000 0.625 131 V N 2.056 121.994 119.914 0.040 0.000 2.719 131 V HA 0.329 4.454 4.120 0.007 0.000 0.289 131 V C -0.736 175.371 176.094 0.022 0.000 1.167 131 V CA -0.426 61.882 62.300 0.013 0.000 0.929 131 V CB 1.583 33.404 31.823 -0.003 0.000 1.050 131 V HN 0.848 nan 8.190 nan 0.000 0.448 132 R N 4.014 124.521 120.500 0.012 0.000 2.410 132 R HA 0.711 5.055 4.340 0.007 0.000 0.288 132 R C 0.042 176.356 176.300 0.022 0.000 1.051 132 R CA -0.070 56.041 56.100 0.018 0.000 1.021 132 R CB 1.429 31.733 30.300 0.006 0.000 1.032 132 R HN 0.793 nan 8.270 nan 0.000 0.481 133 S N 1.482 117.196 115.700 0.023 0.000 2.730 133 S HA 0.341 4.815 4.470 0.007 0.000 0.284 133 S C 0.579 175.189 174.600 0.017 0.000 1.153 133 S CA -1.008 57.205 58.200 0.021 0.000 0.995 133 S CB 1.872 65.079 63.200 0.012 0.000 1.058 133 S HN 0.505 nan 8.310 nan 0.000 0.552 134 V N 0.016 119.935 119.914 0.008 0.000 3.671 134 V HA 0.174 4.299 4.120 0.007 0.000 0.202 134 V C 0.914 176.999 176.094 -0.015 0.000 1.188 134 V CA 0.502 62.804 62.300 0.002 0.000 1.325 134 V CB -0.570 31.257 31.823 0.008 0.000 1.470 134 V HN 0.953 nan 8.190 nan 0.000 0.520 135 D N -0.609 119.771 120.400 -0.033 0.000 2.434 135 D HA 0.067 4.711 4.640 0.007 0.000 0.288 135 D C 0.489 176.759 176.300 -0.049 0.000 1.083 135 D CA 0.554 54.530 54.000 -0.039 0.000 0.903 135 D CB 0.514 41.286 40.800 -0.047 0.000 1.476 135 D HN 0.433 nan 8.370 nan 0.000 0.502 136 T N 2.033 116.546 114.554 -0.070 0.000 2.882 136 T HA 0.358 4.712 4.350 0.007 0.000 0.287 136 T C 0.328 175.000 174.700 -0.047 0.000 0.992 136 T CA -0.656 61.401 62.100 -0.072 0.000 1.076 136 T CB 2.075 70.871 68.868 -0.120 0.000 0.961 136 T HN -0.092 nan 8.240 nan 0.000 0.490 137 R N 2.350 122.830 120.500 -0.033 0.000 2.582 137 R HA 0.330 4.674 4.340 0.007 0.000 0.271 137 R C -0.345 175.949 176.300 -0.011 0.000 1.078 137 R CA -0.491 55.599 56.100 -0.016 0.000 1.127 137 R CB 0.044 30.335 30.300 -0.014 0.000 1.038 137 R HN 0.622 nan 8.270 nan 0.000 0.500 138 N N 0.923 119.626 118.700 0.004 0.000 2.443 138 N HA 0.385 5.129 4.740 0.007 0.000 0.269 138 N C -0.621 174.896 175.510 0.011 0.000 0.985 138 N CA -0.306 52.752 53.050 0.014 0.000 0.921 138 N CB 1.622 40.124 38.487 0.027 0.000 1.195 138 N HN 0.334 nan 8.380 nan 0.000 0.492 139 I N 2.299 122.876 120.570 0.012 0.000 2.385 139 I HA 0.335 4.509 4.170 0.007 0.000 0.294 139 I C 0.391 176.523 176.117 0.025 0.000 0.988 139 I CA -1.100 60.205 61.300 0.007 0.000 1.265 139 I CB 1.163 39.162 38.000 -0.002 0.000 1.388 139 I HN 0.223 nan 8.210 nan 0.000 0.480 140 V N 5.069 124.998 119.914 0.026 0.000 3.170 140 V HA 0.678 4.803 4.120 0.007 0.000 0.309 140 V C -0.233 175.887 176.094 0.043 0.000 1.071 140 V CA -0.648 61.680 62.300 0.047 0.000 1.063 140 V CB 1.902 33.757 31.823 0.053 0.000 1.123 140 V HN 0.704 nan 8.190 nan 0.000 0.464 141 L N 0.013 121.275 121.223 0.064 0.000 2.869 141 L HA 0.705 5.049 4.340 0.007 0.000 0.265 141 L C -0.590 176.321 176.870 0.068 0.000 1.011 141 L CA -0.590 54.277 54.840 0.044 0.000 0.913 141 L CB 1.886 43.962 42.059 0.028 0.000 1.490 141 L HN 1.045 nan 8.230 nan 0.000 0.410 142 A N 1.863 124.702 122.820 0.032 0.000 2.320 142 A HA 0.627 4.951 4.320 0.007 0.000 0.287 142 A C -0.797 176.820 177.584 0.055 0.000 1.181 142 A CA -0.298 51.767 52.037 0.047 0.000 0.831 142 A CB 0.867 19.822 19.000 -0.076 0.000 1.102 142 A HN 0.332 nan 8.150 nan 0.000 0.513 143 V N 3.838 123.810 119.914 0.096 0.000 2.318 143 V HA 0.127 4.251 4.120 0.007 0.000 0.271 143 V C 0.082 176.226 176.094 0.083 0.000 1.030 143 V CA -0.234 62.115 62.300 0.081 0.000 0.844 143 V CB 0.983 32.862 31.823 0.093 0.000 1.015 143 V HN 0.952 nan 8.190 nan 0.000 0.460 144 D N 3.675 124.107 120.400 0.052 0.000 2.371 144 D HA -0.015 4.629 4.640 0.007 0.000 0.221 144 D C 1.791 178.132 176.300 0.067 0.000 0.986 144 D CA 0.722 54.749 54.000 0.045 0.000 0.899 144 D CB 0.397 41.204 40.800 0.012 0.000 0.902 144 D HN 0.502 nan 8.370 nan 0.000 0.530 145 L N 0.034 121.301 121.223 0.073 0.000 2.313 145 L HA -0.023 4.321 4.340 0.007 0.000 0.214 145 L C 1.519 178.459 176.870 0.117 0.000 1.119 145 L CA 0.852 55.741 54.840 0.081 0.000 0.809 145 L CB 0.052 42.146 42.059 0.059 0.000 0.933 145 L HN -0.178 nan 8.230 nan 0.000 0.449 146 E N -0.505 119.775 120.200 0.133 0.000 2.476 146 E HA -0.036 4.319 4.350 0.007 0.000 0.196 146 E C 1.594 178.348 176.600 0.256 0.000 1.029 146 E CA -0.004 56.505 56.400 0.182 0.000 0.896 146 E CB 0.347 30.137 29.700 0.151 0.000 1.012 146 E HN 0.099 nan 8.360 nan 0.000 0.475 147 K N 0.668 121.195 120.400 0.211 0.000 2.355 147 K HA 0.017 4.342 4.320 0.007 0.000 0.198 147 K C 1.123 177.799 176.600 0.126 0.000 1.039 147 K CA 0.578 56.979 56.287 0.190 0.000 1.075 147 K CB 0.595 33.177 32.500 0.136 0.000 0.870 147 K HN 0.137 nan 8.250 nan 0.000 0.540 148 V N 0.129 120.149 119.914 0.177 0.000 3.467 148 V HA 0.080 4.204 4.120 0.007 0.000 0.275 148 V C 0.952 177.168 176.094 0.203 0.000 1.230 148 V CA 0.513 62.918 62.300 0.174 0.000 1.196 148 V CB -1.902 30.039 31.823 0.197 0.000 0.884 148 V HN 0.205 nan 8.190 nan 0.000 0.548 149 G N 1.371 110.321 108.800 0.249 0.000 2.255 149 G HA2 0.321 4.286 3.960 0.007 0.000 0.267 149 G HA3 0.321 4.286 3.960 0.007 0.000 0.267 149 G C -0.019 174.810 174.900 -0.118 0.000 1.177 149 G CA 0.227 45.316 45.100 -0.019 0.000 1.027 149 G HN 0.846 nan 8.290 nan 0.000 0.437 150 K N 2.629 122.579 120.400 -0.752 0.000 2.473 150 K HA -0.074 4.251 4.320 0.007 0.000 0.378 150 K C -0.708 175.643 176.600 -0.415 0.000 1.508 150 K CA -0.577 55.484 56.287 -0.375 0.000 1.218 150 K CB -0.493 31.965 32.500 -0.072 0.000 1.434 150 K HN 0.589 nan 8.250 nan 0.000 0.454 151 N N 1.340 119.844 118.700 -0.328 0.000 2.263 151 N HA 0.029 4.774 4.740 0.007 0.000 0.239 151 N C -0.023 175.478 175.510 -0.015 0.000 1.317 151 N CA -0.023 52.992 53.050 -0.057 0.000 0.909 151 N CB 0.446 38.956 38.487 0.040 0.000 1.171 151 N HN 0.409 nan 8.380 nan 0.000 0.492 152 D N 0.184 120.603 120.400 0.032 0.000 2.344 152 D HA 0.047 4.691 4.640 0.007 0.000 0.242 152 D C -0.431 175.861 176.300 -0.014 0.000 1.159 152 D CA 0.637 54.645 54.000 0.013 0.000 0.859 152 D CB 0.033 40.848 40.800 0.026 0.000 0.925 152 D HN 0.383 nan 8.370 nan 0.000 0.510 153 D N -1.069 119.317 120.400 -0.023 0.000 2.486 153 D HA 0.004 4.649 4.640 0.007 0.000 0.243 153 D C 0.419 176.691 176.300 -0.046 0.000 1.146 153 D CA 0.013 53.983 54.000 -0.049 0.000 0.821 153 D CB 1.097 41.874 40.800 -0.037 0.000 1.201 153 D HN -0.016 nan 8.370 nan 0.000 0.525 154 V N 1.250 121.150 119.914 -0.022 0.000 2.625 154 V HA -0.042 4.083 4.120 0.007 0.000 0.305 154 V C 1.407 177.563 176.094 0.104 0.000 1.055 154 V CA 0.176 62.487 62.300 0.019 0.000 1.209 154 V CB -0.140 31.662 31.823 -0.035 0.000 0.877 154 V HN -0.000 nan 8.190 nan 0.000 0.489 155 F N 3.546 123.502 119.950 0.009 0.000 2.090 155 F HA 0.249 4.781 4.527 0.007 0.000 0.281 155 F C 1.246 177.078 175.800 0.054 0.000 1.157 155 F CA 0.136 58.157 58.000 0.034 0.000 1.130 155 F CB 0.224 39.257 39.000 0.055 0.000 1.034 155 F HN 0.517 nan 8.300 nan 0.000 0.491 156 L N 2.601 123.995 121.223 0.285 0.000 3.709 156 L HA -0.181 4.163 4.340 0.007 0.000 0.626 156 L C -0.122 176.833 176.870 0.142 0.000 1.119 156 L CA 0.672 55.569 54.840 0.095 0.000 0.996 156 L CB -2.057 40.035 42.059 0.055 0.000 1.327 156 L HN 0.496 nan 8.230 nan 0.000 0.808 157 T N 0.362 114.811 114.554 -0.174 0.000 2.923 157 T HA 0.396 4.751 4.350 0.007 0.000 0.304 157 T C 1.526 176.326 174.700 0.166 0.000 1.044 157 T CA 0.217 62.264 62.100 -0.088 0.000 1.141 157 T CB 0.736 69.442 68.868 -0.269 0.000 1.023 157 T HN 2.099 nan 8.240 nan 0.000 0.533 158 G N 1.637 110.505 108.800 0.112 0.000 2.168 158 G HA2 -0.223 3.742 3.960 0.007 0.000 0.257 158 G HA3 -0.223 3.742 3.960 0.007 0.000 0.257 158 G C -0.336 174.417 174.900 -0.245 0.000 0.997 158 G CA 0.005 45.086 45.100 -0.032 0.000 0.708 158 G HN 0.842 nan 8.290 nan 0.000 0.520 159 W N 0.111 121.421 121.300 0.015 0.000 2.900 159 W HA 0.523 5.188 4.660 0.008 0.000 0.336 159 W C -0.661 175.858 176.519 0.001 0.000 1.064 159 W CA -1.010 56.333 57.345 -0.004 0.000 1.237 159 W CB 1.320 30.765 29.460 -0.025 0.000 1.391 159 W HN -0.044 nan 8.180 nan 0.000 0.468 160 D N 3.420 123.941 120.400 0.201 0.000 2.312 160 D HA 0.291 4.936 4.640 0.007 0.000 0.252 160 D C -0.168 176.220 176.300 0.147 0.000 1.150 160 D CA 0.009 54.086 54.000 0.129 0.000 0.870 160 D CB 1.437 42.276 40.800 0.064 0.000 1.153 160 D HN 0.211 nan 8.370 nan 0.000 0.457 161 I N 2.473 123.098 120.570 0.092 0.000 2.312 161 I HA 0.036 4.211 4.170 0.007 0.000 0.291 161 I C 1.374 177.510 176.117 0.031 0.000 1.031 161 I CA -0.211 61.114 61.300 0.042 0.000 1.293 161 I CB 1.306 39.311 38.000 0.007 0.000 1.403 161 I HN 0.231 nan 8.210 nan 0.000 0.484 162 E N 3.126 123.341 120.200 0.026 0.000 2.075 162 E HA 0.050 4.405 4.350 0.007 0.000 0.190 162 E C -0.148 176.470 176.600 0.030 0.000 0.969 162 E CA 0.618 57.036 56.400 0.029 0.000 0.815 162 E CB 0.431 30.149 29.700 0.031 0.000 0.776 162 E HN 0.701 nan 8.360 nan 0.000 0.457 163 S N -1.206 114.515 115.700 0.034 0.000 2.579 163 S HA 0.301 4.776 4.470 0.007 0.000 0.290 163 S C -1.349 173.337 174.600 0.144 0.000 1.123 163 S CA -0.904 57.336 58.200 0.067 0.000 0.894 163 S CB -0.159 63.067 63.200 0.043 0.000 1.095 163 S HN 0.146 nan 8.310 nan 0.000 0.450 164 F N 3.705 123.639 119.950 -0.027 0.000 2.347 164 F HA 0.604 5.136 4.527 0.008 0.000 0.366 164 F C 0.412 176.221 175.800 0.014 0.000 1.107 164 F CA -0.212 57.781 58.000 -0.010 0.000 1.058 164 F CB 1.076 40.074 39.000 -0.003 0.000 1.236 164 F HN 1.012 nan 8.300 nan 0.000 0.456 165 T N 2.294 116.784 114.554 -0.107 0.000 2.718 165 T HA 0.942 5.296 4.350 0.007 0.000 0.267 165 T C -0.712 173.762 174.700 -0.377 0.000 0.957 165 T CA -0.953 61.004 62.100 -0.239 0.000 1.025 165 T CB 1.812 70.614 68.868 -0.111 0.000 1.355 165 T HN 0.713 nan 8.240 nan 0.000 0.572 166 A N -0.043 122.569 122.820 -0.348 0.000 2.589 166 A HA 0.622 4.946 4.320 0.007 0.000 0.296 166 A C -1.050 176.361 177.584 -0.288 0.000 1.062 166 A CA -0.836 50.923 52.037 -0.464 0.000 0.686 166 A CB 1.368 19.757 19.000 -1.018 0.000 1.282 166 A HN 0.899 nan 8.150 nan 0.000 0.404 167 V N 3.746 123.527 119.914 -0.221 0.000 2.370 167 V HA 0.161 4.285 4.120 0.007 0.000 0.257 167 V C 1.864 177.876 176.094 -0.136 0.000 1.064 167 V CA 0.390 62.614 62.300 -0.127 0.000 0.975 167 V CB -0.041 31.746 31.823 -0.061 0.000 1.067 167 V HN 1.189 nan 8.190 nan 0.000 0.485 168 V N 2.673 122.516 119.914 -0.120 0.000 2.277 168 V HA -0.200 3.925 4.120 0.007 0.000 0.253 168 V C 1.207 177.256 176.094 -0.074 0.000 1.067 168 V CA 1.282 63.524 62.300 -0.096 0.000 1.047 168 V CB -0.760 31.021 31.823 -0.070 0.000 0.649 168 V HN 0.718 nan 8.190 nan 0.000 0.447 169 K N 2.835 123.194 120.400 -0.069 0.000 2.383 169 K HA 0.327 4.651 4.320 0.007 0.000 0.286 169 K C -2.168 174.385 176.600 -0.079 0.000 1.051 169 K CA -1.346 54.901 56.287 -0.067 0.000 0.974 169 K CB 0.493 32.953 32.500 -0.066 0.000 0.968 169 K HN 0.450 nan 8.250 nan 0.000 0.475 170 P HA 0.152 nan 4.420 nan 0.000 0.277 170 P C -1.065 176.138 177.300 -0.162 0.000 1.271 170 P CA -0.644 62.400 63.100 -0.094 0.000 0.795 170 P CB 0.720 32.380 31.700 -0.067 0.000 1.101 171 A N 1.396 124.071 122.820 -0.242 0.000 2.267 171 A HA 0.416 4.740 4.320 0.007 0.000 0.315 171 A C -0.452 176.758 177.584 -0.625 0.000 1.297 171 A CA -0.554 51.203 52.037 -0.466 0.000 0.865 171 A CB -0.476 18.168 19.000 -0.594 0.000 1.165 171 A HN 0.395 nan 8.150 nan 0.000 0.513 172 N N 2.302 120.719 118.700 -0.472 0.000 2.462 172 N HA 0.506 5.251 4.740 0.007 0.000 0.242 172 N C -0.874 174.409 175.510 -0.379 0.000 1.010 172 N CA 0.133 52.983 53.050 -0.334 0.000 0.939 172 N CB 0.271 38.663 38.487 -0.159 0.000 1.127 172 N HN 0.514 nan 8.380 nan 0.000 0.509 173 F N 0.480 120.401 119.950 -0.047 0.000 2.380 173 F HA 0.650 5.182 4.527 0.007 0.000 0.319 173 F C 1.047 176.825 175.800 -0.036 0.000 1.113 173 F CA -1.169 56.804 58.000 -0.046 0.000 1.056 173 F CB 0.764 39.732 39.000 -0.053 0.000 1.289 173 F HN 0.260 nan 8.300 nan 0.000 0.515 174 A N 1.730 124.670 122.820 0.200 0.000 2.288 174 A HA 0.698 5.023 4.320 0.007 0.000 0.320 174 A C -1.599 176.038 177.584 0.088 0.000 1.217 174 A CA -0.473 51.627 52.037 0.106 0.000 0.840 174 A CB 0.846 19.879 19.000 0.055 0.000 1.179 174 A HN 0.604 nan 8.150 nan 0.000 0.504 175 L N 2.219 123.472 121.223 0.051 0.000 2.485 175 L HA 0.454 4.798 4.340 0.007 0.000 0.260 175 L C -0.094 176.771 176.870 -0.008 0.000 0.998 175 L CA 0.268 55.106 54.840 -0.003 0.000 0.883 175 L CB -0.139 41.891 42.059 -0.049 0.000 1.196 175 L HN 0.951 nan 8.230 nan 0.000 0.443 176 E N 2.471 122.666 120.200 -0.009 0.000 2.305 176 E HA -0.237 4.118 4.350 0.007 0.000 0.242 176 E C -0.464 176.134 176.600 -0.004 0.000 1.143 176 E CA 0.725 57.119 56.400 -0.010 0.000 0.716 176 E CB -1.233 28.457 29.700 -0.017 0.000 1.255 176 E HN 0.890 nan 8.360 nan 0.000 0.391 177 D N -0.442 119.958 120.400 0.000 0.000 2.723 177 D HA -0.203 4.442 4.640 0.007 0.000 0.236 177 D C -0.376 175.925 176.300 0.003 0.000 1.138 177 D CA 1.545 55.546 54.000 0.001 0.000 0.676 177 D CB -0.243 40.556 40.800 -0.002 0.000 1.069 177 D HN 0.377 nan 8.370 nan 0.000 0.430 178 R N 0.034 120.539 120.500 0.009 0.000 2.792 178 R HA 0.221 4.566 4.340 0.007 0.000 0.285 178 R C -1.138 175.178 176.300 0.026 0.000 1.207 178 R CA -0.935 55.172 56.100 0.012 0.000 1.091 178 R CB 0.757 31.061 30.300 0.008 0.000 1.263 178 R HN 0.107 nan 8.270 nan 0.000 0.403 179 L N 1.233 122.474 121.223 0.028 0.000 2.453 179 L HA 0.368 4.713 4.340 0.007 0.000 0.272 179 L C -0.300 176.605 176.870 0.059 0.000 1.182 179 L CA 0.591 55.459 54.840 0.048 0.000 0.858 179 L CB 0.351 42.425 42.059 0.025 0.000 1.120 179 L HN 0.557 nan 8.230 nan 0.000 0.474 180 E N 2.006 122.273 120.200 0.113 0.000 2.249 180 E HA 0.580 4.934 4.350 0.007 0.000 0.263 180 E C -1.006 175.678 176.600 0.139 0.000 0.950 180 E CA -0.934 55.540 56.400 0.123 0.000 0.827 180 E CB 1.807 31.590 29.700 0.138 0.000 1.220 180 E HN 0.709 nan 8.360 nan 0.000 0.411 181 S N 1.051 116.810 115.700 0.098 0.000 2.647 181 S HA 0.255 4.730 4.470 0.007 0.000 0.300 181 S C -1.182 173.459 174.600 0.069 0.000 1.129 181 S CA -0.754 57.471 58.200 0.042 0.000 1.029 181 S CB 0.610 63.813 63.200 0.005 0.000 1.007 181 S HN 0.409 nan 8.310 nan 0.000 0.484 182 K N 5.844 126.279 120.400 0.060 0.000 2.292 182 K HA 0.571 4.895 4.320 0.007 0.000 0.257 182 K C -1.339 175.273 176.600 0.021 0.000 0.940 182 K CA -0.647 55.692 56.287 0.086 0.000 0.811 182 K CB 0.939 33.571 32.500 0.222 0.000 1.120 182 K HN 0.626 nan 8.250 nan 0.000 0.428 183 L N 1.884 123.154 121.223 0.078 0.000 2.313 183 L HA 0.369 4.713 4.340 0.007 0.000 0.268 183 L C -0.563 176.438 176.870 0.219 0.000 1.010 183 L CA -0.942 53.953 54.840 0.090 0.000 0.814 183 L CB 1.727 43.855 42.059 0.116 0.000 1.304 183 L HN 0.700 nan 8.230 nan 0.000 0.441 184 D N 0.507 121.001 120.400 0.156 0.000 2.454 184 D HA 0.242 4.887 4.640 0.007 0.000 0.247 184 D C -1.266 175.101 176.300 0.113 0.000 1.129 184 D CA -0.266 53.932 54.000 0.330 0.000 0.877 184 D CB 0.505 41.505 40.800 0.333 0.000 1.082 184 D HN 0.094 nan 8.370 nan 0.000 0.537 185 Y N 1.818 122.201 120.300 0.138 0.000 2.336 185 Y HA 0.317 4.871 4.550 0.007 0.000 0.335 185 Y C 0.706 176.706 175.900 0.167 0.000 1.046 185 Y CA -0.132 58.032 58.100 0.106 0.000 1.198 185 Y CB 1.214 39.779 38.460 0.175 0.000 1.182 185 Y HN 0.183 nan 8.280 nan 0.000 0.502 186 Q N 3.594 123.529 119.800 0.226 0.000 2.341 186 Q HA 0.363 4.707 4.340 0.007 0.000 0.268 186 Q C -1.533 174.598 176.000 0.219 0.000 1.013 186 Q CA -1.035 54.818 55.803 0.084 0.000 0.798 186 Q CB 2.008 30.730 28.738 -0.026 0.000 1.253 186 Q HN 0.456 nan 8.270 nan 0.000 0.457 187 L N 3.779 125.005 121.223 0.004 0.000 2.276 187 L HA 0.380 4.724 4.340 0.007 0.000 0.286 187 L C -0.856 175.893 176.870 -0.202 0.000 1.024 187 L CA -0.079 54.700 54.840 -0.101 0.000 0.826 187 L CB 0.807 42.660 42.059 -0.342 0.000 1.211 187 L HN 0.431 nan 8.230 nan 0.000 0.422 188 R N 6.417 126.851 120.500 -0.110 0.000 2.294 188 R HA 0.655 5.000 4.340 0.007 0.000 0.319 188 R C -0.852 175.399 176.300 -0.081 0.000 0.984 188 R CA -0.503 55.536 56.100 -0.102 0.000 0.861 188 R CB 1.335 31.609 30.300 -0.044 0.000 1.104 188 R HN 0.783 nan 8.270 nan 0.000 0.451 189 I N -1.263 119.264 120.570 -0.072 0.000 2.769 189 I HA 0.487 4.661 4.170 0.007 0.000 0.298 189 I C -0.192 176.063 176.117 0.231 0.000 1.128 189 I CA -0.917 60.412 61.300 0.048 0.000 1.031 189 I CB 2.380 40.333 38.000 -0.079 0.000 1.235 189 I HN 0.419 nan 8.210 nan 0.000 0.423 190 S N 4.427 120.307 115.700 0.299 0.000 2.578 190 S HA 0.592 5.067 4.470 0.007 0.000 0.301 190 S C -0.363 174.380 174.600 0.240 0.000 1.091 190 S CA -0.825 57.543 58.200 0.281 0.000 1.032 190 S CB 2.074 65.371 63.200 0.162 0.000 1.064 190 S HN 0.880 nan 8.310 nan 0.000 0.508 191 R N 1.024 121.454 120.500 -0.117 0.000 2.582 191 R HA 0.213 4.557 4.340 0.007 0.000 0.271 191 R C -0.223 175.856 176.300 -0.367 0.000 1.078 191 R CA -0.237 55.435 56.100 -0.715 0.000 1.127 191 R CB 0.397 30.080 30.300 -1.028 0.000 1.038 191 R HN 0.782 nan 8.270 nan 0.000 0.500 192 Q N 3.991 123.502 119.800 -0.482 0.000 3.006 192 Q HA 0.057 4.402 4.340 0.007 0.000 0.260 192 Q C -1.090 174.638 176.000 -0.454 0.000 1.356 192 Q CA -0.328 55.241 55.803 -0.389 0.000 1.070 192 Q CB 0.007 28.591 28.738 -0.256 0.000 1.507 192 Q HN 0.430 nan 8.270 nan 0.000 0.568 193 Y N -0.887 119.128 120.300 -0.475 0.000 2.610 193 Y HA 0.165 4.719 4.550 0.007 0.000 0.332 193 Y C 0.311 176.182 175.900 -0.049 0.000 1.201 193 Y CA -0.222 57.522 58.100 -0.594 0.000 1.465 193 Y CB 0.244 38.286 38.460 -0.697 0.000 1.283 193 Y HN 0.478 nan 8.280 nan 0.000 0.563 194 F N 0.394 120.272 119.950 -0.120 0.000 1.765 194 F HA -0.176 4.356 4.527 0.008 0.000 0.251 194 F C 1.747 177.590 175.800 0.073 0.000 1.269 194 F CA 0.965 58.930 58.000 -0.058 0.000 1.236 194 F CB -1.008 37.861 39.000 -0.218 0.000 2.076 194 F HN 0.389 nan 8.300 nan 0.000 0.106 195 S N 0.795 116.636 115.700 0.235 0.000 2.462 195 S HA -0.208 4.266 4.470 0.007 0.000 0.243 195 S C 1.399 176.021 174.600 0.036 0.000 1.003 195 S CA 1.664 59.925 58.200 0.102 0.000 0.970 195 S CB -1.019 62.314 63.200 0.223 0.000 0.762 195 S HN 0.561 nan 8.310 nan 0.000 0.510 196 Y N 1.006 121.217 120.300 -0.147 0.000 2.632 196 Y HA 0.279 4.833 4.550 0.008 0.000 0.301 196 Y C 1.676 177.485 175.900 -0.152 0.000 1.172 196 Y CA -0.583 57.422 58.100 -0.159 0.000 1.328 196 Y CB -0.650 37.662 38.460 -0.247 0.000 1.016 196 Y HN 0.330 nan 8.280 nan 0.000 0.529 197 I N -0.352 120.171 120.570 -0.077 0.000 2.900 197 I HA -0.006 4.169 4.170 0.007 0.000 0.251 197 I C -0.716 175.287 176.117 -0.189 0.000 1.102 197 I CA 0.002 61.224 61.300 -0.130 0.000 1.457 197 I CB -0.862 37.046 38.000 -0.154 0.000 1.285 197 I HN -0.103 nan 8.210 nan 0.000 0.459 198 P HA -0.025 nan 4.420 nan 0.000 0.226 198 P C 0.730 177.966 177.300 -0.106 0.000 1.153 198 P CA 1.327 64.329 63.100 -0.165 0.000 0.777 198 P CB -0.005 31.594 31.700 -0.168 0.000 0.794 199 N N -1.777 116.859 118.700 -0.106 0.000 2.348 199 N HA 0.141 4.886 4.740 0.007 0.000 0.183 199 N C 0.963 176.480 175.510 0.012 0.000 1.094 199 N CA 0.428 53.448 53.050 -0.050 0.000 0.885 199 N CB 0.782 39.221 38.487 -0.081 0.000 1.065 199 N HN 0.096 nan 8.380 nan 0.000 0.472 200 I N 0.104 120.641 120.570 -0.056 0.000 3.685 200 I HA 0.076 4.250 4.170 0.007 0.000 0.258 200 I C 1.852 177.841 176.117 -0.214 0.000 1.135 200 I CA 0.031 61.310 61.300 -0.036 0.000 1.436 200 I CB -0.507 37.459 38.000 -0.058 0.000 1.670 200 I HN -0.192 nan 8.210 nan 0.000 0.424 201 I N 1.953 122.424 120.570 -0.164 0.000 2.076 201 I HA -0.258 3.916 4.170 0.007 0.000 0.237 201 I C 2.739 178.654 176.117 -0.336 0.000 1.059 201 I CA 1.793 62.988 61.300 -0.174 0.000 1.317 201 I CB -1.033 36.942 38.000 -0.041 0.000 1.037 201 I HN 0.157 nan 8.210 nan 0.000 0.398 202 L N 0.333 121.323 121.223 -0.390 0.000 1.955 202 L HA -0.181 4.163 4.340 0.007 0.000 0.213 202 L C 0.055 176.366 176.870 -0.932 0.000 1.072 202 L CA 1.890 56.305 54.840 -0.710 0.000 0.755 202 L CB -2.436 39.217 42.059 -0.676 0.000 0.888 202 L HN 0.128 nan 8.230 nan 0.000 0.432 203 P HA -0.270 nan 4.420 nan 0.000 0.219 203 P C 1.924 178.796 177.300 -0.714 0.000 1.158 203 P CA 1.864 64.683 63.100 -0.470 0.000 0.895 203 P CB -0.089 31.505 31.700 -0.177 0.000 0.792 204 M N -1.791 117.237 119.600 -0.953 0.000 2.108 204 M HA -0.175 4.310 4.480 0.007 0.000 0.261 204 M C 1.985 177.927 176.300 -0.596 0.000 1.066 204 M CA 1.805 56.559 55.300 -0.911 0.000 1.107 204 M CB -0.610 31.570 32.600 -0.701 0.000 1.356 204 M HN -0.065 nan 8.290 nan 0.000 0.406 205 L N -1.025 119.807 121.223 -0.652 0.000 1.988 205 L HA -0.214 4.130 4.340 0.007 0.000 0.207 205 L C 2.247 178.483 176.870 -1.057 0.000 1.071 205 L CA 1.522 55.852 54.840 -0.851 0.000 0.744 205 L CB -0.905 40.703 42.059 -0.752 0.000 0.893 205 L HN 0.259 nan 8.230 nan 0.000 0.433 206 F N 0.798 120.305 119.950 -0.738 0.000 2.053 206 F HA -0.405 4.127 4.527 0.008 0.000 0.295 206 F C 2.609 178.153 175.800 -0.427 0.000 1.102 206 F CA 1.704 59.413 58.000 -0.485 0.000 1.225 206 F CB -0.686 38.168 39.000 -0.243 0.000 0.961 206 F HN 0.174 nan 8.300 nan 0.000 0.495 207 I N -0.634 119.848 120.570 -0.146 0.000 2.315 207 I HA -0.261 3.913 4.170 0.007 0.000 0.251 207 I C 2.225 178.197 176.117 -0.242 0.000 1.125 207 I CA 1.473 62.704 61.300 -0.115 0.000 1.392 207 I CB -0.603 37.383 38.000 -0.023 0.000 1.065 207 I HN 0.210 nan 8.210 nan 0.000 0.424 208 L N 0.210 121.145 121.223 -0.481 0.000 2.156 208 L HA -0.024 4.320 4.340 0.007 0.000 0.208 208 L C 2.103 178.389 176.870 -0.974 0.000 1.095 208 L CA 1.670 56.036 54.840 -0.791 0.000 0.770 208 L CB -0.556 40.962 42.059 -0.901 0.000 0.914 208 L HN 0.107 nan 8.230 nan 0.000 0.439 209 F N 0.171 119.706 119.950 -0.691 0.000 2.074 209 F HA -0.048 4.483 4.527 0.007 0.000 0.293 209 F C 2.416 178.015 175.800 -0.335 0.000 1.116 209 F CA 1.004 58.685 58.000 -0.532 0.000 1.212 209 F CB -1.306 37.630 39.000 -0.107 0.000 0.998 209 F HN -0.022 nan 8.300 nan 0.000 0.471 210 I N 0.230 120.775 120.570 -0.041 0.000 2.236 210 I HA -0.398 3.777 4.170 0.007 0.000 0.249 210 I C 2.699 178.738 176.117 -0.129 0.000 1.102 210 I CA 1.667 62.927 61.300 -0.067 0.000 1.365 210 I CB -0.923 37.041 38.000 -0.061 0.000 1.051 210 I HN 0.246 nan 8.210 nan 0.000 0.420 211 S N 2.267 117.803 115.700 -0.274 0.000 2.369 211 S HA -0.239 4.235 4.470 0.007 0.000 0.225 211 S C 1.485 175.946 174.600 -0.230 0.000 1.043 211 S CA 2.043 60.047 58.200 -0.328 0.000 1.074 211 S CB -0.694 62.060 63.200 -0.744 0.000 0.962 211 S HN 0.681 nan 8.310 nan 0.000 0.433 212 W N 1.019 122.115 121.300 -0.340 0.000 3.305 212 W HA 0.577 5.240 4.660 0.006 0.000 0.392 212 W C 1.475 177.746 176.519 -0.413 0.000 1.121 212 W CA -0.555 56.381 57.345 -0.682 0.000 1.909 212 W CB -1.672 27.312 29.460 -0.794 0.000 1.065 212 W HN 0.099 nan 8.180 nan 0.000 0.714 213 T N 1.531 116.135 114.554 0.083 0.000 2.897 213 T HA -0.139 4.216 4.350 0.007 0.000 0.271 213 T C 1.850 176.651 174.700 0.170 0.000 1.084 213 T CA 2.199 64.347 62.100 0.079 0.000 1.123 213 T CB -0.186 68.683 68.868 0.003 0.000 0.865 213 T HN 0.338 nan 8.240 nan 0.000 0.496 214 A N -0.678 122.156 122.820 0.023 0.000 2.252 214 A HA 0.288 4.613 4.320 0.007 0.000 0.207 214 A C 1.555 179.276 177.584 0.228 0.000 1.194 214 A CA 0.173 52.256 52.037 0.076 0.000 0.809 214 A CB -0.792 18.214 19.000 0.010 0.000 0.814 214 A HN 0.676 nan 8.150 nan 0.000 0.482 215 F N -2.288 117.810 119.950 0.246 0.000 2.530 215 F HA -0.015 4.515 4.527 0.005 0.000 0.292 215 F C 1.542 177.263 175.800 -0.132 0.000 1.109 215 F CA -0.266 57.701 58.000 -0.055 0.000 1.450 215 F CB 0.108 38.909 39.000 -0.332 0.000 1.114 215 F HN 0.443 nan 8.300 nan 0.000 0.560 216 W N 0.978 122.360 121.300 0.135 0.000 3.391 216 W HA 0.242 4.906 4.660 0.006 0.000 0.372 216 W C 0.582 177.132 176.519 0.052 0.000 1.171 216 W CA 0.046 57.432 57.345 0.067 0.000 1.862 216 W CB 0.016 29.501 29.460 0.041 0.000 1.048 216 W HN -0.177 nan 8.180 nan 0.000 0.726 217 S N -0.651 115.191 115.700 0.237 0.000 2.632 217 S HA 0.538 5.012 4.470 0.007 0.000 0.289 217 S C 0.658 175.334 174.600 0.127 0.000 1.115 217 S CA -0.250 58.047 58.200 0.162 0.000 0.889 217 S CB 1.909 65.196 63.200 0.145 0.000 1.116 217 S HN -0.022 nan 8.310 nan 0.000 0.486 218 T N 0.430 115.052 114.554 0.113 0.000 2.980 218 T HA 0.176 4.530 4.350 0.007 0.000 0.252 218 T C 0.525 175.316 174.700 0.151 0.000 0.962 218 T CA 0.272 62.440 62.100 0.114 0.000 0.932 218 T CB -0.252 68.663 68.868 0.078 0.000 1.188 218 T HN 0.776 nan 8.240 nan 0.000 0.500 219 S N 2.170 117.948 115.700 0.131 0.000 2.515 219 S HA 0.125 4.599 4.470 0.007 0.000 0.285 219 S C 0.759 175.462 174.600 0.173 0.000 1.265 219 S CA -0.615 57.669 58.200 0.140 0.000 1.079 219 S CB 0.250 63.504 63.200 0.090 0.000 0.877 219 S HN 0.290 nan 8.310 nan 0.000 0.493 220 Y N 3.246 123.573 120.300 0.045 0.000 2.163 220 Y HA -0.042 4.511 4.550 0.005 0.000 0.288 220 Y C 2.105 177.986 175.900 -0.031 0.000 1.136 220 Y CA 1.797 59.875 58.100 -0.037 0.000 1.147 220 Y CB -0.429 37.887 38.460 -0.241 0.000 0.987 220 Y HN 0.843 nan 8.280 nan 0.000 0.509 221 E N -0.702 119.507 120.200 0.016 0.000 2.333 221 E HA -0.116 4.238 4.350 0.007 0.000 0.198 221 E C 1.617 178.183 176.600 -0.056 0.000 1.007 221 E CA 0.760 57.131 56.400 -0.048 0.000 0.845 221 E CB -0.130 29.583 29.700 0.022 0.000 0.766 221 E HN 0.485 nan 8.360 nan 0.000 0.507 222 A N 0.232 123.037 122.820 -0.025 0.000 2.431 222 A HA 0.131 4.456 4.320 0.007 0.000 0.239 222 A C 1.305 178.875 177.584 -0.023 0.000 1.230 222 A CA -0.174 51.854 52.037 -0.016 0.000 0.928 222 A CB 0.346 19.355 19.000 0.015 0.000 1.006 222 A HN 0.005 nan 8.150 nan 0.000 0.520 223 N N -0.406 118.263 118.700 -0.052 0.000 2.388 223 N HA -0.007 4.738 4.740 0.007 0.000 0.176 223 N C 1.721 177.155 175.510 -0.127 0.000 1.062 223 N CA 1.471 54.494 53.050 -0.046 0.000 0.895 223 N CB 0.551 39.054 38.487 0.027 0.000 1.018 223 N HN 0.427 nan 8.380 nan 0.000 0.456 224 V N -2.489 117.276 119.914 -0.248 0.000 2.492 224 V HA 0.069 4.193 4.120 0.007 0.000 0.241 224 V C 1.804 177.826 176.094 -0.120 0.000 1.041 224 V CA 1.278 63.434 62.300 -0.239 0.000 1.057 224 V CB -1.154 30.426 31.823 -0.405 0.000 0.711 224 V HN -0.027 nan 8.190 nan 0.000 0.468 225 T N 1.444 115.935 114.554 -0.105 0.000 2.969 225 T HA -0.052 4.303 4.350 0.007 0.000 0.271 225 T C 1.572 176.252 174.700 -0.033 0.000 1.127 225 T CA 1.776 63.844 62.100 -0.054 0.000 1.102 225 T CB -0.301 68.543 68.868 -0.040 0.000 0.855 225 T HN 0.289 nan 8.240 nan 0.000 0.536 226 L N 0.298 121.498 121.223 -0.039 0.000 2.327 226 L HA 0.153 4.497 4.340 0.007 0.000 0.192 226 L C 2.493 179.358 176.870 -0.010 0.000 1.158 226 L CA 1.187 56.013 54.840 -0.023 0.000 0.813 226 L CB -0.961 41.085 42.059 -0.022 0.000 1.021 226 L HN 0.087 nan 8.230 nan 0.000 0.481 227 V N -0.498 119.409 119.914 -0.011 0.000 2.427 227 V HA -0.189 3.936 4.120 0.007 0.000 0.248 227 V C 2.616 178.775 176.094 0.108 0.000 1.051 227 V CA 1.119 63.435 62.300 0.027 0.000 1.048 227 V CB -0.507 31.335 31.823 0.032 0.000 0.666 227 V HN 0.218 nan 8.190 nan 0.000 0.456 228 V N -0.143 119.802 119.914 0.053 0.000 2.270 228 V HA -0.225 3.900 4.120 0.007 0.000 0.245 228 V C 2.645 178.774 176.094 0.058 0.000 1.043 228 V CA 2.320 64.656 62.300 0.060 0.000 1.014 228 V CB -0.662 31.168 31.823 0.011 0.000 0.645 228 V HN 0.538 nan 8.190 nan 0.000 0.447 229 S N 0.344 116.063 115.700 0.033 0.000 2.392 229 S HA -0.259 4.215 4.470 0.007 0.000 0.232 229 S C 2.149 176.782 174.600 0.055 0.000 1.041 229 S CA 2.218 60.436 58.200 0.030 0.000 1.026 229 S CB -0.486 62.722 63.200 0.013 0.000 0.845 229 S HN 0.902 nan 8.310 nan 0.000 0.465 230 T N 0.312 114.923 114.554 0.094 0.000 2.857 230 T HA 0.039 4.393 4.350 0.007 0.000 0.266 230 T C 1.739 176.544 174.700 0.175 0.000 1.048 230 T CA 0.913 63.105 62.100 0.153 0.000 1.139 230 T CB -0.475 68.496 68.868 0.171 0.000 0.874 230 T HN 0.227 nan 8.240 nan 0.000 0.455 231 L N 1.035 122.352 121.223 0.157 0.000 2.046 231 L HA 0.136 4.480 4.340 0.007 0.000 0.208 231 L C 2.320 179.099 176.870 -0.151 0.000 1.077 231 L CA 1.231 55.921 54.840 -0.250 0.000 0.747 231 L CB -0.890 41.112 42.059 -0.095 0.000 0.896 231 L HN 0.319 nan 8.230 nan 0.000 0.432 232 I N -0.301 120.255 120.570 -0.025 0.000 2.087 232 I HA -0.422 3.752 4.170 0.007 0.000 0.240 232 I C 2.588 178.702 176.117 -0.006 0.000 1.054 232 I CA 1.655 62.951 61.300 -0.007 0.000 1.311 232 I CB -0.605 37.400 38.000 0.008 0.000 1.024 232 I HN 0.424 nan 8.210 nan 0.000 0.402 233 A N -0.331 122.506 122.820 0.027 0.000 1.958 233 A HA -0.358 3.966 4.320 0.007 0.000 0.221 233 A C 2.097 179.771 177.584 0.150 0.000 1.178 233 A CA 2.457 54.544 52.037 0.085 0.000 0.642 233 A CB -1.154 17.927 19.000 0.136 0.000 0.816 233 A HN 0.637 nan 8.150 nan 0.000 0.453 234 H N -0.274 118.746 119.070 -0.083 0.000 2.389 234 H HA -0.019 4.542 4.556 0.008 0.000 0.299 234 H C 1.709 176.958 175.328 -0.132 0.000 1.081 234 H CA 1.901 57.836 56.048 -0.188 0.000 1.345 234 H CB -0.235 29.130 29.762 -0.661 0.000 1.393 234 H HN 0.476 nan 8.280 nan 0.000 0.520 235 I N 0.206 120.716 120.570 -0.100 0.000 2.226 235 I HA -0.263 3.911 4.170 0.007 0.000 0.245 235 I C 2.756 178.835 176.117 -0.064 0.000 1.100 235 I CA 0.978 62.263 61.300 -0.026 0.000 1.374 235 I CB -0.574 37.454 38.000 0.047 0.000 1.057 235 I HN 0.401 nan 8.210 nan 0.000 0.413 236 A N 0.936 123.703 122.820 -0.087 0.000 1.927 236 A HA -0.236 4.088 4.320 0.007 0.000 0.220 236 A C 2.084 179.483 177.584 -0.309 0.000 1.185 236 A CA 1.926 53.846 52.037 -0.196 0.000 0.639 236 A CB -0.972 17.881 19.000 -0.245 0.000 0.820 236 A HN 0.375 nan 8.150 nan 0.000 0.451 237 F N -0.695 119.121 119.950 -0.222 0.000 2.179 237 F HA -0.019 4.512 4.527 0.007 0.000 0.292 237 F C 2.153 177.811 175.800 -0.236 0.000 1.089 237 F CA 1.246 59.100 58.000 -0.244 0.000 1.295 237 F CB -0.769 38.045 39.000 -0.309 0.000 1.041 237 F HN 0.322 nan 8.300 nan 0.000 0.487 238 N N 0.809 119.431 118.700 -0.129 0.000 2.132 238 N HA -0.236 4.509 4.740 0.007 0.000 0.191 238 N C 1.707 177.213 175.510 -0.008 0.000 1.015 238 N CA 1.619 54.639 53.050 -0.051 0.000 0.864 238 N CB -0.309 38.225 38.487 0.079 0.000 1.006 238 N HN 0.271 nan 8.380 nan 0.000 0.430 239 I N -0.637 119.910 120.570 -0.037 0.000 2.333 239 I HA -0.133 4.041 4.170 0.007 0.000 0.246 239 I C 1.955 178.028 176.117 -0.072 0.000 1.106 239 I CA 0.281 61.552 61.300 -0.047 0.000 1.411 239 I CB -0.092 37.876 38.000 -0.054 0.000 1.082 239 I HN 0.235 nan 8.210 nan 0.000 0.420 240 L N 0.008 121.166 121.223 -0.110 0.000 2.081 240 L HA -0.208 4.136 4.340 0.007 0.000 0.212 240 L C 2.212 179.039 176.870 -0.073 0.000 1.080 240 L CA 1.797 56.564 54.840 -0.123 0.000 0.754 240 L CB -0.250 41.688 42.059 -0.202 0.000 0.893 240 L HN 0.006 nan 8.230 nan 0.000 0.433 241 V N -0.989 118.905 119.914 -0.035 0.000 2.500 241 V HA -0.157 3.967 4.120 0.007 0.000 0.243 241 V C 2.373 178.448 176.094 -0.031 0.000 1.039 241 V CA 1.470 63.776 62.300 0.012 0.000 1.053 241 V CB -0.323 31.542 31.823 0.070 0.000 0.695 241 V HN 0.519 nan 8.190 nan 0.000 0.463 242 E N -0.262 119.912 120.200 -0.044 0.000 2.333 242 E HA -0.194 4.161 4.350 0.007 0.000 0.198 242 E C 2.062 178.601 176.600 -0.102 0.000 1.007 242 E CA 1.395 57.749 56.400 -0.077 0.000 0.845 242 E CB 0.097 29.769 29.700 -0.048 0.000 0.766 242 E HN 0.546 nan 8.360 nan 0.000 0.507 243 T N 0.466 114.969 114.554 -0.084 0.000 2.770 243 T HA -0.005 4.349 4.350 0.007 0.000 0.258 243 T C 1.136 175.781 174.700 -0.092 0.000 1.039 243 T CA 0.518 62.569 62.100 -0.081 0.000 1.143 243 T CB -0.053 68.775 68.868 -0.067 0.000 0.866 243 T HN 0.158 nan 8.240 nan 0.000 0.428 244 N N 1.675 120.324 118.700 -0.086 0.000 2.652 244 N HA 0.215 4.959 4.740 0.007 0.000 0.259 244 N C -1.155 174.238 175.510 -0.193 0.000 1.240 244 N CA 0.119 53.123 53.050 -0.076 0.000 0.951 244 N CB 0.088 38.573 38.487 -0.003 0.000 1.281 244 N HN 0.162 nan 8.380 nan 0.000 0.507 245 L N 0.638 121.695 121.223 -0.275 0.000 2.666 245 L HA 0.366 4.710 4.340 0.007 0.000 0.259 245 L C -2.437 174.198 176.870 -0.393 0.000 0.919 245 L CA -1.446 53.083 54.840 -0.518 0.000 0.927 245 L CB 2.440 44.124 42.059 -0.625 0.000 1.423 245 L HN -0.041 nan 8.230 nan 0.000 0.426 246 P HA 0.226 nan 4.420 nan 0.000 0.277 246 P C -0.999 176.176 177.300 -0.209 0.000 1.271 246 P CA -0.531 62.434 63.100 -0.225 0.000 0.795 246 P CB 0.581 32.218 31.700 -0.104 0.000 1.101 247 K N 1.002 121.331 120.400 -0.119 0.000 2.278 247 K HA 0.116 4.441 4.320 0.007 0.000 0.237 247 K C 0.302 176.837 176.600 -0.109 0.000 1.229 247 K CA 0.158 56.379 56.287 -0.111 0.000 1.155 247 K CB -1.533 30.927 32.500 -0.068 0.000 1.590 247 K HN 0.523 nan 8.250 nan 0.000 0.290 248 T N -0.283 114.144 114.554 -0.212 0.000 2.891 248 T HA 0.038 4.392 4.350 0.007 0.000 0.296 248 T C -1.072 173.493 174.700 -0.226 0.000 1.025 248 T CA -0.880 61.002 62.100 -0.363 0.000 1.149 248 T CB 0.596 68.919 68.868 -0.908 0.000 1.007 248 T HN 0.231 nan 8.240 nan 0.000 0.528 249 P HA 0.134 nan 4.420 nan 0.000 0.249 249 P C -0.197 177.173 177.300 0.117 0.000 1.229 249 P CA 0.226 63.366 63.100 0.067 0.000 0.788 249 P CB -0.200 31.587 31.700 0.145 0.000 1.072 250 Y N -2.064 118.263 120.300 0.044 0.000 2.753 250 Y HA 0.790 5.345 4.550 0.008 0.000 0.324 250 Y C -0.119 175.826 175.900 0.075 0.000 1.147 250 Y CA -2.400 55.730 58.100 0.049 0.000 1.173 250 Y CB 0.047 38.538 38.460 0.053 0.000 1.361 250 Y HN -0.354 nan 8.280 nan 0.000 0.545 251 M N 2.330 122.076 119.600 0.244 0.000 2.268 251 M HA 0.423 4.908 4.480 0.007 0.000 0.344 251 M C -0.672 175.871 176.300 0.405 0.000 1.106 251 M CA -0.495 54.926 55.300 0.202 0.000 1.010 251 M CB 1.223 33.970 32.600 0.245 0.000 1.649 251 M HN 0.858 nan 8.290 nan 0.000 0.443 252 T N 2.545 117.271 114.554 0.287 0.000 2.813 252 T HA 0.116 4.470 4.350 0.007 0.000 0.297 252 T C 0.635 175.679 174.700 0.573 0.000 1.036 252 T CA -0.265 62.106 62.100 0.451 0.000 1.044 252 T CB 0.347 69.373 68.868 0.264 0.000 0.993 252 T HN 0.693 nan 8.240 nan 0.000 0.535 253 Y N 1.868 122.457 120.300 0.480 0.000 2.184 253 Y HA -0.084 4.470 4.550 0.008 0.000 0.290 253 Y C 2.656 178.532 175.900 -0.041 0.000 1.129 253 Y CA 2.121 60.171 58.100 -0.082 0.000 1.144 253 Y CB -1.054 37.527 38.460 0.201 0.000 0.995 253 Y HN 0.795 nan 8.280 nan 0.000 0.513 254 T N -2.159 112.441 114.554 0.077 0.000 3.055 254 T HA 0.055 4.410 4.350 0.007 0.000 0.265 254 T C 2.114 176.835 174.700 0.035 0.000 1.111 254 T CA 0.712 62.801 62.100 -0.018 0.000 1.118 254 T CB -0.876 68.120 68.868 0.214 0.000 0.909 254 T HN 0.428 nan 8.240 nan 0.000 0.501 255 G N 1.227 110.088 108.800 0.102 0.000 2.422 255 G HA2 0.129 4.094 3.960 0.007 0.000 0.218 255 G HA3 0.129 4.094 3.960 0.007 0.000 0.218 255 G C 1.687 176.653 174.900 0.110 0.000 1.140 255 G CA 0.599 45.762 45.100 0.105 0.000 0.775 255 G HN 0.644 nan 8.290 nan 0.000 0.545 256 A N 1.711 124.539 122.820 0.014 0.000 1.825 256 A HA 0.030 4.354 4.320 0.007 0.000 0.214 256 A C 2.433 180.018 177.584 0.003 0.000 1.206 256 A CA 1.589 53.625 52.037 -0.003 0.000 0.609 256 A CB -0.654 18.207 19.000 -0.232 0.000 0.851 256 A HN 0.673 nan 8.150 nan 0.000 0.445 257 I N -1.962 118.470 120.570 -0.230 0.000 2.264 257 I HA -0.202 3.973 4.170 0.007 0.000 0.248 257 I C 2.272 178.392 176.117 0.004 0.000 1.111 257 I CA 2.014 63.201 61.300 -0.188 0.000 1.382 257 I CB -0.374 37.415 38.000 -0.351 0.000 1.060 257 I HN 0.337 nan 8.210 nan 0.000 0.418 258 I N 0.297 120.910 120.570 0.070 0.000 2.335 258 I HA -0.295 3.880 4.170 0.007 0.000 0.251 258 I C 2.354 178.721 176.117 0.417 0.000 1.129 258 I CA 1.670 63.099 61.300 0.215 0.000 1.402 258 I CB -0.084 38.021 38.000 0.174 0.000 1.069 258 I HN 0.390 nan 8.210 nan 0.000 0.424 259 F N 0.233 120.321 119.950 0.229 0.000 2.317 259 F HA -0.094 4.438 4.527 0.008 0.000 0.293 259 F C 2.252 178.203 175.800 0.252 0.000 1.085 259 F CA 0.924 59.106 58.000 0.304 0.000 1.390 259 F CB -0.177 38.907 39.000 0.140 0.000 1.077 259 F HN -0.068 nan 8.300 nan 0.000 0.517 260 M N 0.189 119.895 119.600 0.177 0.000 2.149 260 M HA -0.197 4.288 4.480 0.007 0.000 0.261 260 M C 1.815 178.149 176.300 0.056 0.000 1.064 260 M CA 1.705 57.053 55.300 0.081 0.000 1.102 260 M CB -0.421 32.211 32.600 0.053 0.000 1.369 260 M HN 0.195 nan 8.290 nan 0.000 0.408 261 I N 0.338 120.913 120.570 0.009 0.000 2.127 261 I HA -0.289 3.886 4.170 0.007 0.000 0.241 261 I C 2.190 178.294 176.117 -0.022 0.000 1.075 261 I CA 1.521 62.782 61.300 -0.066 0.000 1.334 261 I CB -1.994 35.860 38.000 -0.243 0.000 1.040 261 I HN 0.297 nan 8.210 nan 0.000 0.405 262 Y N 0.369 120.542 120.300 -0.212 0.000 2.173 262 Y HA -0.292 4.263 4.550 0.007 0.000 0.282 262 Y C 2.392 178.287 175.900 -0.009 0.000 1.192 262 Y CA 1.257 59.233 58.100 -0.205 0.000 1.176 262 Y CB -0.511 37.772 38.460 -0.296 0.000 0.969 262 Y HN 0.101 nan 8.280 nan 0.000 0.519 263 L N -1.814 119.499 121.223 0.150 0.000 2.027 263 L HA -0.200 4.144 4.340 0.007 0.000 0.206 263 L C 2.056 179.119 176.870 0.322 0.000 1.074 263 L CA 1.568 56.531 54.840 0.205 0.000 0.745 263 L CB -1.703 40.454 42.059 0.163 0.000 0.898 263 L HN 0.140 nan 8.230 nan 0.000 0.433 264 F N -1.813 118.201 119.950 0.107 0.000 2.408 264 F HA -0.203 4.329 4.527 0.007 0.000 0.300 264 F C 2.189 178.062 175.800 0.122 0.000 1.090 264 F CA 0.746 58.785 58.000 0.064 0.000 1.427 264 F CB -0.848 38.202 39.000 0.083 0.000 1.070 264 F HN 0.084 nan 8.300 nan 0.000 0.549 265 Y N -2.847 117.582 120.300 0.214 0.000 2.448 265 Y HA -0.050 4.504 4.550 0.007 0.000 0.289 265 Y C 2.165 178.215 175.900 0.251 0.000 1.114 265 Y CA 0.426 58.623 58.100 0.162 0.000 1.235 265 Y CB -0.476 38.002 38.460 0.029 0.000 1.045 265 Y HN 0.003 nan 8.280 nan 0.000 0.554 266 F N 0.140 120.247 119.950 0.263 0.000 2.074 266 F HA -0.149 4.384 4.527 0.010 0.000 0.290 266 F C 2.478 178.395 175.800 0.195 0.000 1.118 266 F CA 1.611 59.726 58.000 0.191 0.000 1.199 266 F CB -0.875 38.203 39.000 0.130 0.000 1.012 266 F HN -0.130 nan 8.300 nan 0.000 0.472 267 V N -0.452 119.628 119.914 0.278 0.000 2.568 267 V HA -0.141 3.983 4.120 0.007 0.000 0.253 267 V C 2.233 178.595 176.094 0.447 0.000 1.072 267 V CA 1.505 63.942 62.300 0.228 0.000 1.084 267 V CB -1.971 29.928 31.823 0.126 0.000 0.676 267 V HN 0.374 nan 8.190 nan 0.000 0.469 268 A N 0.539 123.695 122.820 0.560 0.000 1.845 268 A HA -0.095 4.229 4.320 0.007 0.000 0.215 268 A C 2.411 180.203 177.584 0.347 0.000 1.195 268 A CA 2.230 54.678 52.037 0.684 0.000 0.616 268 A CB -1.090 18.238 19.000 0.547 0.000 0.832 268 A HN 0.444 nan 8.150 nan 0.000 0.443 269 V N 0.401 120.435 119.914 0.201 0.000 2.392 269 V HA -0.255 3.870 4.120 0.007 0.000 0.249 269 V C 2.442 178.562 176.094 0.043 0.000 1.059 269 V CA 1.743 64.098 62.300 0.091 0.000 1.051 269 V CB -0.633 31.209 31.823 0.032 0.000 0.658 269 V HN 0.509 nan 8.190 nan 0.000 0.455 270 I N -0.127 120.427 120.570 -0.027 0.000 2.163 270 I HA -0.201 3.973 4.170 0.007 0.000 0.243 270 I C 2.611 178.760 176.117 0.055 0.000 1.085 270 I CA 1.718 62.992 61.300 -0.044 0.000 1.347 270 I CB -1.088 36.870 38.000 -0.069 0.000 1.044 270 I HN 0.459 nan 8.210 nan 0.000 0.408 271 E N 1.000 121.263 120.200 0.106 0.000 2.017 271 E HA -0.195 4.159 4.350 0.007 0.000 0.193 271 E C 2.317 178.982 176.600 0.107 0.000 0.997 271 E CA 2.469 58.904 56.400 0.057 0.000 0.804 271 E CB -0.349 29.323 29.700 -0.046 0.000 0.757 271 E HN 0.339 nan 8.360 nan 0.000 0.448 272 V N -0.096 119.932 119.914 0.190 0.000 2.380 272 V HA -0.233 3.892 4.120 0.007 0.000 0.251 272 V C 2.262 178.542 176.094 0.310 0.000 1.063 272 V CA 2.574 65.019 62.300 0.242 0.000 1.055 272 V CB -1.314 30.643 31.823 0.224 0.000 0.657 272 V HN 0.155 nan 8.190 nan 0.000 0.455 273 T N -0.159 114.555 114.554 0.267 0.000 2.777 273 T HA -0.093 4.261 4.350 0.007 0.000 0.266 273 T C 1.940 176.715 174.700 0.124 0.000 1.040 273 T CA 1.809 64.052 62.100 0.237 0.000 1.141 273 T CB -0.172 68.787 68.868 0.151 0.000 0.868 273 T HN 0.359 nan 8.240 nan 0.000 0.444 274 V N 1.529 121.502 119.914 0.099 0.000 2.323 274 V HA -0.076 4.048 4.120 0.007 0.000 0.244 274 V C 2.319 178.451 176.094 0.063 0.000 1.041 274 V CA 1.421 63.768 62.300 0.078 0.000 1.025 274 V CB -0.459 31.389 31.823 0.042 0.000 0.656 274 V HN 0.497 nan 8.190 nan 0.000 0.451 275 Q N -1.222 118.610 119.800 0.052 0.000 2.536 275 Q HA -0.219 4.125 4.340 0.007 0.000 0.207 275 Q C 1.170 177.215 176.000 0.075 0.000 0.940 275 Q CA 1.275 57.098 55.803 0.034 0.000 1.020 275 Q CB -0.149 28.608 28.738 0.031 0.000 1.019 275 Q HN 0.877 nan 8.270 nan 0.000 0.554 276 H N -1.927 117.106 119.070 -0.060 0.000 1.837 276 H HA 0.017 4.576 4.556 0.004 0.000 0.168 276 H C 0.132 175.414 175.328 -0.077 0.000 0.966 276 H CA -0.017 55.947 56.048 -0.139 0.000 1.037 276 H CB -0.119 29.399 29.762 -0.407 0.000 1.008 276 H HN 0.256 nan 8.280 nan 0.000 0.340 277 Y N 0.873 121.135 120.300 -0.064 0.000 2.506 277 Y HA 0.165 4.719 4.550 0.006 0.000 0.335 277 Y C 0.350 176.197 175.900 -0.088 0.000 1.218 277 Y CA 0.423 58.471 58.100 -0.086 0.000 1.260 277 Y CB 0.075 38.514 38.460 -0.036 0.000 1.085 277 Y HN 0.297 nan 8.280 nan 0.000 0.495 278 L N 0.016 121.174 121.223 -0.108 0.000 3.519 278 L HA 0.275 4.620 4.340 0.007 0.000 0.323 278 L C 0.516 177.298 176.870 -0.147 0.000 1.289 278 L CA 0.142 54.901 54.840 -0.135 0.000 1.039 278 L CB 0.255 42.278 42.059 -0.060 0.000 1.438 278 L HN 0.012 nan 8.230 nan 0.000 0.619 279 K N -1.604 118.678 120.400 -0.196 0.000 2.588 279 K HA 0.169 4.494 4.320 0.007 0.000 0.216 279 K C 1.158 177.606 176.600 -0.252 0.000 1.382 279 K CA 0.961 57.133 56.287 -0.191 0.000 1.008 279 K CB 0.886 33.295 32.500 -0.151 0.000 1.138 279 K HN 0.170 nan 8.250 nan 0.000 0.619 280 V N -1.342 118.376 119.914 -0.326 0.000 2.949 280 V HA 0.231 4.355 4.120 0.007 0.000 0.245 280 V C 0.377 176.316 176.094 -0.259 0.000 1.086 280 V CA 0.039 62.159 62.300 -0.299 0.000 1.097 280 V CB 0.055 31.681 31.823 -0.330 0.000 0.762 280 V HN 0.011 nan 8.190 nan 0.000 0.470 281 E N 2.123 122.126 120.200 -0.329 0.000 2.324 281 E HA 0.210 4.564 4.350 0.007 0.000 0.271 281 E C -0.034 176.443 176.600 -0.205 0.000 1.028 281 E CA 0.106 56.326 56.400 -0.300 0.000 0.890 281 E CB 1.295 30.760 29.700 -0.391 0.000 1.004 281 E HN 0.360 nan 8.360 nan 0.000 0.431 282 S N 3.218 118.824 115.700 -0.155 0.000 4.027 282 S HA -0.052 4.422 4.470 0.007 0.000 0.188 282 S C 0.581 175.117 174.600 -0.107 0.000 1.230 282 S CA 0.396 58.525 58.200 -0.118 0.000 0.920 282 S CB -0.380 62.765 63.200 -0.093 0.000 1.577 282 S HN 0.377 nan 8.310 nan 0.000 0.445 283 Q N 1.638 121.369 119.800 -0.116 0.000 2.632 283 Q HA 0.220 4.564 4.340 0.007 0.000 0.352 283 Q C -2.462 173.483 176.000 -0.092 0.000 0.821 283 Q CA -1.418 54.326 55.803 -0.098 0.000 1.060 283 Q CB 0.651 29.328 28.738 -0.102 0.000 1.429 283 Q HN 0.228 nan 8.270 nan 0.000 0.391 284 P HA -0.006 nan 4.420 nan 0.000 0.239 284 P C 0.887 178.143 177.300 -0.073 0.000 1.184 284 P CA 0.834 63.887 63.100 -0.079 0.000 0.760 284 P CB 0.202 31.859 31.700 -0.071 0.000 0.884 285 A N 0.249 123.027 122.820 -0.070 0.000 1.892 285 A HA -0.257 4.068 4.320 0.007 0.000 0.218 285 A C 2.383 179.924 177.584 -0.073 0.000 1.188 285 A CA 1.980 53.977 52.037 -0.066 0.000 0.631 285 A CB -0.898 18.066 19.000 -0.060 0.000 0.822 285 A HN 0.058 nan 8.150 nan 0.000 0.447 286 R N -0.932 119.523 120.500 -0.076 0.000 2.080 286 R HA 0.235 4.579 4.340 0.007 0.000 0.222 286 R C 2.331 178.576 176.300 -0.092 0.000 1.107 286 R CA 1.267 57.319 56.100 -0.080 0.000 0.980 286 R CB -0.653 29.604 30.300 -0.073 0.000 0.879 286 R HN 0.451 nan 8.270 nan 0.000 0.439 287 A N 0.667 123.434 122.820 -0.089 0.000 1.848 287 A HA -0.173 4.152 4.320 0.007 0.000 0.217 287 A C 2.066 179.582 177.584 -0.113 0.000 1.220 287 A CA 2.051 54.033 52.037 -0.091 0.000 0.645 287 A CB -1.363 17.590 19.000 -0.078 0.000 0.842 287 A HN 0.407 nan 8.150 nan 0.000 0.451 288 A N -1.222 121.534 122.820 -0.106 0.000 2.258 288 A HA 0.266 4.591 4.320 0.007 0.000 0.206 288 A C 1.975 179.472 177.584 -0.145 0.000 1.222 288 A CA 1.409 53.369 52.037 -0.128 0.000 0.822 288 A CB -0.585 18.355 19.000 -0.101 0.000 0.804 288 A HN 0.512 nan 8.150 nan 0.000 0.483 289 S N -0.645 114.973 115.700 -0.137 0.000 2.384 289 S HA 0.069 4.543 4.470 0.007 0.000 0.217 289 S C 1.818 176.311 174.600 -0.178 0.000 1.041 289 S CA 0.626 58.742 58.200 -0.139 0.000 0.948 289 S CB -0.305 62.830 63.200 -0.108 0.000 0.872 289 S HN 0.502 nan 8.310 nan 0.000 0.512 290 I N 1.588 122.053 120.570 -0.177 0.000 2.076 290 I HA -0.221 3.954 4.170 0.007 0.000 0.237 290 I C 2.500 178.413 176.117 -0.340 0.000 1.059 290 I CA 1.727 62.892 61.300 -0.224 0.000 1.317 290 I CB -0.861 37.030 38.000 -0.182 0.000 1.037 290 I HN 0.340 nan 8.210 nan 0.000 0.398 291 T N 0.391 114.751 114.554 -0.323 0.000 2.653 291 T HA -0.259 4.095 4.350 0.007 0.000 0.268 291 T C 2.071 176.452 174.700 -0.531 0.000 1.035 291 T CA 1.278 63.125 62.100 -0.421 0.000 1.154 291 T CB -0.326 68.387 68.868 -0.257 0.000 0.862 291 T HN 0.170 nan 8.240 nan 0.000 0.441 292 R N 0.978 121.236 120.500 -0.403 0.000 2.127 292 R HA 0.062 4.407 4.340 0.007 0.000 0.238 292 R C 2.499 178.557 176.300 -0.403 0.000 1.134 292 R CA 1.559 57.420 56.100 -0.398 0.000 0.975 292 R CB -0.953 29.192 30.300 -0.259 0.000 0.865 292 R HN 0.491 nan 8.270 nan 0.000 0.447 293 A N -0.438 122.157 122.820 -0.375 0.000 1.843 293 A HA -0.053 4.271 4.320 0.007 0.000 0.213 293 A C 2.317 179.642 177.584 -0.431 0.000 1.202 293 A CA 1.446 53.290 52.037 -0.322 0.000 0.607 293 A CB -0.703 18.147 19.000 -0.249 0.000 0.847 293 A HN 0.312 nan 8.150 nan 0.000 0.445 294 S N 0.028 115.332 115.700 -0.661 0.000 2.389 294 S HA -0.274 4.200 4.470 0.007 0.000 0.231 294 S C 1.921 175.974 174.600 -0.912 0.000 1.052 294 S CA 1.807 59.373 58.200 -1.057 0.000 1.053 294 S CB -0.473 61.555 63.200 -1.954 0.000 0.886 294 S HN 0.583 nan 8.310 nan 0.000 0.456 295 R N -0.050 119.964 120.500 -0.809 0.000 2.226 295 R HA -0.110 4.235 4.340 0.007 0.000 0.246 295 R C 1.449 177.655 176.300 -0.157 0.000 1.161 295 R CA 1.101 56.921 56.100 -0.466 0.000 0.997 295 R CB -0.256 29.581 30.300 -0.772 0.000 0.870 295 R HN 0.378 nan 8.270 nan 0.000 0.465 296 I N -1.244 119.207 120.570 -0.199 0.000 3.366 296 I HA 0.088 4.262 4.170 0.007 0.000 0.267 296 I C 2.329 178.420 176.117 -0.044 0.000 1.149 296 I CA 0.642 61.890 61.300 -0.085 0.000 1.436 296 I CB -1.360 36.595 38.000 -0.076 0.000 1.379 296 I HN 0.014 nan 8.210 nan 0.000 0.460 297 A N 1.429 124.217 122.820 -0.053 0.000 1.881 297 A HA -0.279 4.045 4.320 0.007 0.000 0.219 297 A C 2.333 180.024 177.584 0.178 0.000 1.215 297 A CA 2.023 54.095 52.037 0.058 0.000 0.648 297 A CB -1.379 17.664 19.000 0.073 0.000 0.832 297 A HN 0.337 nan 8.150 nan 0.000 0.455 298 F N 0.093 119.930 119.950 -0.187 0.000 2.025 298 F HA -0.163 4.370 4.527 0.009 0.000 0.297 298 F C -0.086 175.668 175.800 -0.076 0.000 1.132 298 F CA 1.847 59.734 58.000 -0.188 0.000 1.191 298 F CB -1.207 37.571 39.000 -0.371 0.000 0.963 298 F HN 0.211 nan 8.300 nan 0.000 0.481 299 P HA -0.133 nan 4.420 nan 0.000 0.218 299 P C 1.669 179.132 177.300 0.271 0.000 1.148 299 P CA 1.184 64.321 63.100 0.062 0.000 0.822 299 P CB -0.003 31.655 31.700 -0.070 0.000 0.784 300 V N -0.458 119.566 119.914 0.184 0.000 2.255 300 V HA -0.187 3.938 4.120 0.007 0.000 0.243 300 V C 2.451 178.687 176.094 0.236 0.000 1.038 300 V CA 1.669 64.075 62.300 0.176 0.000 1.008 300 V CB -1.256 30.627 31.823 0.101 0.000 0.645 300 V HN -0.084 nan 8.190 nan 0.000 0.449 301 V N -0.157 119.902 119.914 0.243 0.000 2.313 301 V HA -0.352 3.772 4.120 0.007 0.000 0.253 301 V C 2.112 178.485 176.094 0.464 0.000 1.070 301 V CA 2.739 65.201 62.300 0.269 0.000 1.057 301 V CB -0.865 31.052 31.823 0.157 0.000 0.653 301 V HN 0.553 nan 8.190 nan 0.000 0.450 302 F N 0.306 120.571 119.950 0.525 0.000 2.000 302 F HA -0.191 4.341 4.527 0.008 0.000 0.295 302 F C 2.241 178.141 175.800 0.166 0.000 1.159 302 F CA 2.136 60.346 58.000 0.350 0.000 1.171 302 F CB -0.587 38.645 39.000 0.386 0.000 0.971 302 F HN 0.062 nan 8.300 nan 0.000 0.479 303 L N -0.143 121.293 121.223 0.356 0.000 2.137 303 L HA -0.235 4.109 4.340 0.007 0.000 0.213 303 L C 2.207 179.102 176.870 0.043 0.000 1.085 303 L CA 1.381 56.317 54.840 0.159 0.000 0.760 303 L CB -0.531 41.671 42.059 0.239 0.000 0.893 303 L HN 0.390 nan 8.230 nan 0.000 0.434 304 L N -0.213 121.064 121.223 0.089 0.000 2.027 304 L HA -0.130 4.214 4.340 0.007 0.000 0.206 304 L C 2.626 179.511 176.870 0.025 0.000 1.074 304 L CA 1.959 56.834 54.840 0.060 0.000 0.745 304 L CB -0.665 41.446 42.059 0.088 0.000 0.898 304 L HN 0.306 nan 8.230 nan 0.000 0.433 305 A N -1.012 121.819 122.820 0.019 0.000 2.015 305 A HA -0.200 4.125 4.320 0.007 0.000 0.219 305 A C 2.040 179.563 177.584 -0.102 0.000 1.163 305 A CA 1.907 53.940 52.037 -0.006 0.000 0.646 305 A CB -0.757 18.274 19.000 0.052 0.000 0.806 305 A HN 0.562 nan 8.150 nan 0.000 0.448 306 N N -0.266 118.293 118.700 -0.236 0.000 2.171 306 N HA -0.010 4.735 4.740 0.007 0.000 0.184 306 N C 1.479 176.963 175.510 -0.043 0.000 1.021 306 N CA 1.234 54.155 53.050 -0.215 0.000 0.854 306 N CB -0.307 37.976 38.487 -0.341 0.000 0.994 306 N HN 0.485 nan 8.380 nan 0.000 0.426 307 I N 0.442 121.001 120.570 -0.018 0.000 2.163 307 I HA -0.258 3.917 4.170 0.007 0.000 0.243 307 I C 1.490 177.671 176.117 0.106 0.000 1.085 307 I CA 0.721 62.044 61.300 0.039 0.000 1.347 307 I CB -0.170 37.840 38.000 0.017 0.000 1.044 307 I HN 0.142 nan 8.210 nan 0.000 0.408 308 I N -0.232 120.384 120.570 0.077 0.000 2.127 308 I HA -0.281 3.893 4.170 0.007 0.000 0.241 308 I C 2.422 178.677 176.117 0.229 0.000 1.075 308 I CA 1.633 63.008 61.300 0.125 0.000 1.334 308 I CB -1.330 36.723 38.000 0.087 0.000 1.040 308 I HN 0.190 nan 8.210 nan 0.000 0.405 309 L N 0.910 122.230 121.223 0.163 0.000 1.961 309 L HA -0.108 4.236 4.340 0.007 0.000 0.210 309 L C 2.637 179.707 176.870 0.333 0.000 1.072 309 L CA 2.297 57.256 54.840 0.198 0.000 0.749 309 L CB -1.186 40.887 42.059 0.024 0.000 0.889 309 L HN 0.241 nan 8.230 nan 0.000 0.432 310 A N -0.824 122.165 122.820 0.282 0.000 1.884 310 A HA -0.358 3.967 4.320 0.007 0.000 0.219 310 A C 2.341 180.116 177.584 0.318 0.000 1.197 310 A CA 2.381 54.587 52.037 0.282 0.000 0.637 310 A CB -1.438 17.588 19.000 0.044 0.000 0.827 310 A HN 0.550 nan 8.150 nan 0.000 0.450 311 F N 0.093 120.138 119.950 0.158 0.000 2.065 311 F HA -0.223 4.309 4.527 0.007 0.000 0.298 311 F C 1.852 177.818 175.800 0.277 0.000 1.112 311 F CA 2.048 60.153 58.000 0.175 0.000 1.212 311 F CB -0.459 38.611 39.000 0.115 0.000 0.975 311 F HN 0.188 nan 8.300 nan 0.000 0.476 312 L N -0.472 120.989 121.223 0.397 0.000 2.137 312 L HA -0.266 4.079 4.340 0.007 0.000 0.213 312 L C 1.908 178.943 176.870 0.276 0.000 1.085 312 L CA 1.876 56.895 54.840 0.299 0.000 0.760 312 L CB -1.152 41.172 42.059 0.441 0.000 0.893 312 L HN 0.224 nan 8.230 nan 0.000 0.434 313 F N -2.596 117.462 119.950 0.180 0.000 2.222 313 F HA 0.019 4.550 4.527 0.008 0.000 0.285 313 F C 2.025 177.826 175.800 0.002 0.000 1.068 313 F CA 0.997 59.096 58.000 0.165 0.000 1.265 313 F CB -0.687 38.512 39.000 0.332 0.000 1.087 313 F HN -0.077 nan 8.300 nan 0.000 0.511 314 F N -0.318 119.657 119.950 0.042 0.000 2.220 314 F HA 0.198 4.730 4.527 0.007 0.000 0.290 314 F C 2.568 178.283 175.800 -0.142 0.000 1.080 314 F CA 0.899 58.848 58.000 -0.084 0.000 1.318 314 F CB -1.518 37.388 39.000 -0.156 0.000 1.063 314 F HN -0.075 nan 8.300 nan 0.000 0.498 315 G N -1.219 107.565 108.800 -0.026 0.000 2.882 315 G HA2 -0.022 3.943 3.960 0.007 0.000 0.206 315 G HA3 -0.022 3.943 3.960 0.007 0.000 0.206 315 G C -0.071 174.589 174.900 -0.400 0.000 1.155 315 G CA 0.355 45.296 45.100 -0.265 0.000 0.800 315 G HN 0.230 nan 8.290 nan 0.000 0.524 316 F N 0.000 119.699 119.950 -0.419 0.000 2.286 316 F HA 0.000 4.532 4.527 0.008 0.000 0.279 316 F CA 0.000 57.821 58.000 -0.299 0.000 1.383 316 F CB 0.000 38.816 39.000 -0.307 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574