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 1ilv_1_B DATA FIRST_RESID 2 DATA SEQUENCE RILVTNDDGI QSKGIIVLAE LLSEEHEVFV VAPDKERSAT GHSITIHVPL DATA SEQUENCE WXKKVFISER VVAYSTTGTP ADCVKLAYNV VXDKRVDLIV SGVNRGPNXG DATA SEQUENCE XDILHSGTVS GAXEGAXXNI PSIAISSANY ESPDFEGAAR FLIDFLKEFD DATA SEQUENCE FSLLDPFTXL NINVPAGEIK GWRFTRQSRR RWNDYFEERV SPFGEKYYWX DATA SEQUENCE XGEVIEDDDR DDVDYKAVRE GYVSITPIHP FLTNEQCLKK LREVYD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.360 176.300 0.100 0.000 0.893 2 R CA 0.000 56.192 56.100 0.154 0.000 0.921 2 R CB 0.000 30.379 30.300 0.132 0.000 0.687 3 I N 3.881 124.542 120.570 0.152 0.000 2.404 3 I HA 0.354 4.525 4.170 0.001 0.000 0.293 3 I C -0.542 175.674 176.117 0.164 0.000 0.992 3 I CA -1.145 60.206 61.300 0.085 0.000 1.149 3 I CB 1.763 39.776 38.000 0.022 0.000 1.315 3 I HN 0.318 nan 8.210 nan 0.000 0.446 4 L N 8.314 129.593 121.223 0.093 0.000 2.275 4 L HA 0.581 4.922 4.340 0.001 0.000 0.288 4 L C -0.768 176.147 176.870 0.076 0.000 1.046 4 L CA -0.137 54.766 54.840 0.104 0.000 0.805 4 L CB 1.404 43.492 42.059 0.048 0.000 1.193 4 L HN 0.332 nan 8.230 nan 0.000 0.426 5 V N 4.931 124.897 119.914 0.087 0.000 2.495 5 V HA 0.739 4.859 4.120 0.001 0.000 0.298 5 V C 0.158 176.280 176.094 0.046 0.000 1.031 5 V CA -0.250 62.081 62.300 0.052 0.000 0.871 5 V CB 1.549 33.395 31.823 0.039 0.000 0.988 5 V HN 0.962 nan 8.190 nan 0.000 0.432 6 T N 3.415 117.986 114.554 0.028 0.000 2.654 6 T HA 0.701 5.052 4.350 0.001 0.000 0.289 6 T C -1.439 173.265 174.700 0.007 0.000 1.062 6 T CA -0.397 61.718 62.100 0.024 0.000 1.041 6 T CB 1.906 70.788 68.868 0.025 0.000 1.417 6 T HN 1.005 nan 8.240 nan 0.000 0.510 7 N N 0.102 118.806 118.700 0.007 0.000 3.413 7 N HA 0.237 4.978 4.740 0.001 0.000 0.273 7 N C -0.751 174.765 175.510 0.010 0.000 1.458 7 N CA -0.319 52.731 53.050 0.000 0.000 0.860 7 N CB 0.823 39.297 38.487 -0.021 0.000 1.556 7 N HN 0.586 nan 8.380 nan 0.000 0.475 8 D N -1.612 118.798 120.400 0.017 0.000 2.454 8 D HA 0.215 4.856 4.640 0.001 0.000 0.219 8 D C 0.047 176.369 176.300 0.037 0.000 1.081 8 D CA 0.298 54.316 54.000 0.031 0.000 0.867 8 D CB 0.234 41.060 40.800 0.042 0.000 1.054 8 D HN 0.440 nan 8.370 nan 0.000 0.500 9 D N 0.276 120.693 120.400 0.027 0.000 2.363 9 D HA 0.197 4.837 4.640 0.001 0.000 0.220 9 D C 0.933 177.243 176.300 0.017 0.000 0.994 9 D CA 1.050 55.067 54.000 0.029 0.000 0.890 9 D CB 0.364 41.173 40.800 0.014 0.000 0.906 9 D HN 0.346 nan 8.370 nan 0.000 0.530 10 G N 0.751 109.558 108.800 0.012 0.000 2.650 10 G HA2 -0.233 3.727 3.960 0.001 0.000 0.686 10 G HA3 -0.233 3.727 3.960 0.001 0.000 0.686 10 G C 0.493 175.391 174.900 -0.003 0.000 1.205 10 G CA -0.398 44.710 45.100 0.014 0.000 0.781 10 G HN 0.094 nan 8.290 nan 0.000 0.648 11 I N 0.707 121.282 120.570 0.008 0.000 2.399 11 I HA -0.171 3.999 4.170 0.001 0.000 0.254 11 I C 2.369 178.475 176.117 -0.017 0.000 1.146 11 I CA 2.852 64.152 61.300 -0.000 0.000 1.412 11 I CB -0.020 37.991 38.000 0.018 0.000 1.076 11 I HN 0.646 nan 8.210 nan 0.000 0.432 12 Q N -0.443 119.350 119.800 -0.011 0.000 2.360 12 Q HA 0.257 4.597 4.340 0.001 0.000 0.202 12 Q C 1.041 177.022 176.000 -0.031 0.000 0.915 12 Q CA 0.182 55.977 55.803 -0.014 0.000 0.943 12 Q CB -0.735 28.006 28.738 0.005 0.000 1.064 12 Q HN 0.390 nan 8.270 nan 0.000 0.511 13 S N 0.697 116.363 115.700 -0.058 0.000 2.565 13 S HA 0.133 4.604 4.470 0.001 0.000 0.276 13 S C 1.016 175.506 174.600 -0.183 0.000 1.326 13 S CA -0.538 57.602 58.200 -0.101 0.000 1.045 13 S CB 0.911 64.037 63.200 -0.124 0.000 0.918 13 S HN 0.399 nan 8.310 nan 0.000 0.505 14 K N 3.473 123.760 120.400 -0.189 0.000 2.147 14 K HA -0.072 4.248 4.320 0.001 0.000 0.205 14 K C 1.895 178.136 176.600 -0.598 0.000 1.049 14 K CA 1.593 57.748 56.287 -0.221 0.000 0.936 14 K CB -0.843 31.676 32.500 0.032 0.000 0.722 14 K HN 0.801 nan 8.250 nan 0.000 0.446 15 G N 1.244 109.296 108.800 -1.246 0.000 2.422 15 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 15 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 15 G C 1.447 176.011 174.900 -0.561 0.000 1.146 15 G CA 0.817 44.996 45.100 -1.536 0.000 0.769 15 G HN 0.406 nan 8.290 nan 0.000 0.547 16 I N -0.075 120.285 120.570 -0.350 0.000 2.480 16 I HA 0.088 4.259 4.170 0.001 0.000 0.251 16 I C 2.493 178.530 176.117 -0.134 0.000 1.124 16 I CA 0.374 61.568 61.300 -0.177 0.000 1.444 16 I CB 0.050 37.981 38.000 -0.115 0.000 1.098 16 I HN 0.127 nan 8.210 nan 0.000 0.428 17 I N -0.028 120.454 120.570 -0.147 0.000 2.179 17 I HA -0.261 3.910 4.170 0.001 0.000 0.242 17 I C 2.471 178.540 176.117 -0.080 0.000 1.088 17 I CA 1.162 62.401 61.300 -0.101 0.000 1.357 17 I CB -0.447 37.501 38.000 -0.086 0.000 1.051 17 I HN 0.035 nan 8.210 nan 0.000 0.409 18 V N 0.852 120.713 119.914 -0.089 0.000 2.332 18 V HA -0.283 3.838 4.120 0.001 0.000 0.248 18 V C 2.418 178.503 176.094 -0.015 0.000 1.055 18 V CA 1.773 64.055 62.300 -0.030 0.000 1.038 18 V CB -0.572 31.257 31.823 0.011 0.000 0.651 18 V HN 0.361 nan 8.190 nan 0.000 0.450 19 L N 0.863 122.063 121.223 -0.037 0.000 2.017 19 L HA -0.087 4.253 4.340 0.001 0.000 0.208 19 L C 2.450 179.321 176.870 0.001 0.000 1.073 19 L CA 2.482 57.320 54.840 -0.004 0.000 0.745 19 L CB -1.051 40.998 42.059 -0.016 0.000 0.894 19 L HN 0.219 nan 8.230 nan 0.000 0.432 20 A N -0.811 121.996 122.820 -0.022 0.000 1.902 20 A HA -0.213 4.108 4.320 0.001 0.000 0.217 20 A C 2.137 179.706 177.584 -0.025 0.000 1.181 20 A CA 1.789 53.813 52.037 -0.021 0.000 0.623 20 A CB -0.640 18.334 19.000 -0.044 0.000 0.818 20 A HN 0.634 nan 8.150 nan 0.000 0.443 21 E N -0.787 119.393 120.200 -0.033 0.000 2.072 21 E HA -0.160 4.190 4.350 0.001 0.000 0.191 21 E C 1.878 178.473 176.600 -0.009 0.000 0.985 21 E CA 1.055 57.436 56.400 -0.032 0.000 0.801 21 E CB -0.234 29.448 29.700 -0.030 0.000 0.750 21 E HN 0.433 nan 8.360 nan 0.000 0.452 22 L N 0.738 121.966 121.223 0.009 0.000 2.093 22 L HA -0.136 4.205 4.340 0.001 0.000 0.208 22 L C 2.119 179.014 176.870 0.040 0.000 1.085 22 L CA 1.392 56.248 54.840 0.026 0.000 0.755 22 L CB -0.207 41.877 42.059 0.041 0.000 0.904 22 L HN 0.124 nan 8.230 nan 0.000 0.435 23 L N -1.254 120.003 121.223 0.057 0.000 2.156 23 L HA -0.128 4.212 4.340 0.001 0.000 0.208 23 L C 2.439 179.366 176.870 0.095 0.000 1.095 23 L CA 1.140 56.050 54.840 0.116 0.000 0.770 23 L CB -0.595 41.531 42.059 0.111 0.000 0.914 23 L HN 0.408 nan 8.230 nan 0.000 0.439 24 S N -0.944 114.773 115.700 0.028 0.000 2.547 24 S HA -0.135 4.335 4.470 0.001 0.000 0.235 24 S C 1.480 176.057 174.600 -0.038 0.000 0.980 24 S CA 0.677 58.871 58.200 -0.011 0.000 0.941 24 S CB -0.308 62.864 63.200 -0.047 0.000 0.763 24 S HN 0.495 nan 8.310 nan 0.000 0.532 25 E N 1.180 121.357 120.200 -0.040 0.000 2.152 25 E HA -0.071 4.279 4.350 0.001 0.000 0.192 25 E C 1.620 178.148 176.600 -0.120 0.000 0.983 25 E CA 1.242 57.605 56.400 -0.061 0.000 0.818 25 E CB -0.050 29.625 29.700 -0.041 0.000 0.758 25 E HN 0.766 nan 8.360 nan 0.000 0.467 26 E N -0.951 119.116 120.200 -0.221 0.000 2.514 26 E HA 0.107 4.457 4.350 0.001 0.000 0.215 26 E C 0.089 176.288 176.600 -0.667 0.000 0.946 26 E CA -0.013 56.122 56.400 -0.442 0.000 1.038 26 E CB 0.684 30.048 29.700 -0.561 0.000 1.069 26 E HN 0.161 nan 8.360 nan 0.000 0.503 27 H N 0.171 119.237 119.070 -0.006 0.000 2.894 27 H HA 0.264 4.821 4.556 0.002 0.000 0.368 27 H C -0.833 174.485 175.328 -0.015 0.000 1.181 27 H CA -0.743 55.305 56.048 -0.001 0.000 1.146 27 H CB 1.332 31.100 29.762 0.010 0.000 1.839 27 H HN -0.039 nan 8.280 nan 0.000 0.557 28 E N 1.887 122.171 120.200 0.139 0.000 2.052 28 E HA 0.323 4.673 4.350 0.001 0.000 0.283 28 E C -1.018 175.605 176.600 0.038 0.000 1.071 28 E CA -0.406 56.014 56.400 0.032 0.000 0.851 28 E CB 0.354 30.102 29.700 0.079 0.000 1.066 28 E HN 0.191 nan 8.360 nan 0.000 0.396 29 V N 5.802 125.665 119.914 -0.086 0.000 2.472 29 V HA 0.392 4.512 4.120 0.001 0.000 0.290 29 V C -0.553 175.415 176.094 -0.210 0.000 1.037 29 V CA -0.497 61.781 62.300 -0.037 0.000 0.908 29 V CB 0.829 32.644 31.823 -0.014 0.000 0.985 29 V HN 0.530 nan 8.190 nan 0.000 0.454 30 F N 2.970 122.934 119.950 0.023 0.000 2.507 30 F HA 0.662 5.190 4.527 0.001 0.000 0.325 30 F C -0.100 175.722 175.800 0.036 0.000 1.116 30 F CA -0.811 57.213 58.000 0.039 0.000 0.930 30 F CB 2.102 41.129 39.000 0.046 0.000 1.146 30 F HN 0.143 nan 8.300 nan 0.000 0.447 31 V N 4.114 124.153 119.914 0.209 0.000 2.448 31 V HA 0.633 4.753 4.120 0.001 0.000 0.295 31 V C -0.886 175.313 176.094 0.176 0.000 1.025 31 V CA -0.748 61.633 62.300 0.135 0.000 0.859 31 V CB 1.992 33.843 31.823 0.047 0.000 0.988 31 V HN 0.510 nan 8.190 nan 0.000 0.431 32 V N 4.385 124.383 119.914 0.140 0.000 2.462 32 V HA 0.864 4.985 4.120 0.001 0.000 0.288 32 V C -0.002 176.146 176.094 0.091 0.000 1.020 32 V CA -0.215 62.169 62.300 0.141 0.000 0.857 32 V CB 1.400 33.286 31.823 0.106 0.000 1.013 32 V HN 1.018 nan 8.190 nan 0.000 0.431 33 A N 6.316 129.188 122.820 0.086 0.000 2.527 33 A HA 1.041 5.361 4.320 0.001 0.000 0.293 33 A C -3.157 174.465 177.584 0.064 0.000 1.117 33 A CA -2.044 50.028 52.037 0.059 0.000 0.723 33 A CB 2.118 21.139 19.000 0.036 0.000 1.313 33 A HN 0.540 nan 8.150 nan 0.000 0.411 34 P HA 0.053 nan 4.420 nan 0.000 0.265 34 P C -0.356 176.977 177.300 0.055 0.000 1.187 34 P CA 0.496 63.631 63.100 0.058 0.000 0.766 34 P CB 0.451 32.181 31.700 0.050 0.000 0.820 35 D N 2.209 122.646 120.400 0.062 0.000 2.363 35 D HA -0.052 4.589 4.640 0.001 0.000 0.226 35 D C 0.336 176.661 176.300 0.043 0.000 1.020 35 D CA 0.719 54.752 54.000 0.054 0.000 0.892 35 D CB -0.189 40.647 40.800 0.060 0.000 0.900 35 D HN 0.235 nan 8.370 nan 0.000 0.531 36 K N 0.162 120.588 120.400 0.044 0.000 2.551 36 K HA 0.167 4.488 4.320 0.001 0.000 0.269 36 K C -0.791 175.835 176.600 0.043 0.000 0.949 36 K CA -0.664 55.647 56.287 0.041 0.000 0.849 36 K CB 1.477 34.002 32.500 0.041 0.000 1.411 36 K HN -0.033 nan 8.250 nan 0.000 0.432 37 E N 2.950 123.177 120.200 0.045 0.000 2.366 37 E HA 0.185 4.536 4.350 0.001 0.000 0.266 37 E C -0.677 175.958 176.600 0.058 0.000 1.015 37 E CA -0.077 56.354 56.400 0.052 0.000 0.906 37 E CB 0.658 30.393 29.700 0.059 0.000 0.979 37 E HN 0.466 nan 8.360 nan 0.000 0.443 38 R N 1.224 121.760 120.500 0.061 0.000 2.778 38 R HA 0.506 4.847 4.340 0.001 0.000 0.277 38 R C -0.597 175.746 176.300 0.072 0.000 0.977 38 R CA -0.776 55.361 56.100 0.063 0.000 0.950 38 R CB 1.901 32.236 30.300 0.058 0.000 1.165 38 R HN 0.743 nan 8.270 nan 0.000 0.474 39 S N 0.094 115.835 115.700 0.069 0.000 2.594 39 S HA 0.569 5.040 4.470 0.001 0.000 0.296 39 S C -0.128 174.509 174.600 0.062 0.000 1.124 39 S CA -0.400 57.843 58.200 0.072 0.000 1.011 39 S CB 1.981 65.221 63.200 0.066 0.000 1.016 39 S HN 0.947 nan 8.310 nan 0.000 0.485 40 A N 1.794 124.663 122.820 0.081 0.000 2.466 40 A HA -0.154 4.166 4.320 0.001 0.000 0.295 40 A C 1.249 178.883 177.584 0.083 0.000 1.465 40 A CA 1.051 53.144 52.037 0.095 0.000 0.744 40 A CB -2.525 16.482 19.000 0.011 0.000 1.098 40 A HN 2.078 nan 8.150 nan 0.000 0.402 41 T N -2.137 112.468 114.554 0.086 0.000 3.081 41 T HA 0.452 4.802 4.350 0.001 0.000 0.255 41 T C 2.169 176.923 174.700 0.090 0.000 1.113 41 T CA 1.355 63.500 62.100 0.076 0.000 1.082 41 T CB -0.245 68.662 68.868 0.065 0.000 0.939 41 T HN 2.609 nan 8.240 nan 0.000 0.506 42 G N 1.589 110.456 108.800 0.111 0.000 2.578 42 G HA2 -0.341 3.619 3.960 0.001 0.000 0.275 42 G HA3 -0.341 3.619 3.960 0.001 0.000 0.275 42 G C -0.000 174.964 174.900 0.108 0.000 1.271 42 G CA 0.333 45.507 45.100 0.123 0.000 0.941 42 G HN 0.791 nan 8.290 nan 0.000 0.564 43 H N 1.064 120.158 119.070 0.040 0.000 2.579 43 H HA 0.525 5.081 4.556 0.000 0.000 0.289 43 H C 1.233 176.573 175.328 0.021 0.000 1.270 43 H CA 0.167 56.230 56.048 0.024 0.000 1.060 43 H CB -0.577 29.189 29.762 0.006 0.000 1.554 43 H HN 0.686 nan 8.280 nan 0.000 0.515 44 S N 1.013 116.824 115.700 0.185 0.000 2.601 44 S HA 0.387 4.857 4.470 0.001 0.000 0.271 44 S C 0.184 174.870 174.600 0.144 0.000 1.305 44 S CA -0.787 57.491 58.200 0.129 0.000 1.022 44 S CB 1.536 64.790 63.200 0.090 0.000 0.940 44 S HN 0.503 nan 8.310 nan 0.000 0.525 45 I N -1.977 118.662 120.570 0.114 0.000 2.969 45 I HA 0.589 4.760 4.170 0.001 0.000 0.307 45 I C -1.022 175.170 176.117 0.124 0.000 1.149 45 I CA -1.026 60.340 61.300 0.111 0.000 1.008 45 I CB 2.261 40.316 38.000 0.091 0.000 1.232 45 I HN 0.449 nan 8.210 nan 0.000 0.435 46 T N 4.884 119.510 114.554 0.119 0.000 2.832 46 T HA 0.467 4.818 4.350 0.001 0.000 0.313 46 T C 0.849 175.607 174.700 0.096 0.000 1.035 46 T CA -0.244 61.944 62.100 0.147 0.000 0.950 46 T CB 0.262 69.175 68.868 0.075 0.000 0.984 46 T HN 0.646 nan 8.240 nan 0.000 0.486 47 I N -0.050 120.627 120.570 0.179 0.000 4.288 47 I HA 0.199 4.370 4.170 0.001 0.000 0.331 47 I C 1.852 178.033 176.117 0.107 0.000 1.322 47 I CA -0.319 61.038 61.300 0.095 0.000 1.149 47 I CB 0.004 38.050 38.000 0.077 0.000 1.112 47 I HN 0.536 nan 8.210 nan 0.000 0.403 48 H N 2.407 121.485 119.070 0.012 0.000 2.512 48 H HA 0.273 4.830 4.556 0.001 0.000 0.279 48 H C 0.673 176.015 175.328 0.023 0.000 0.999 48 H CA 1.046 57.103 56.048 0.015 0.000 1.283 48 H CB -0.545 29.228 29.762 0.019 0.000 1.421 48 H HN 0.364 nan 8.280 nan 0.000 0.554 49 V N -2.434 117.204 119.914 -0.459 0.000 3.160 49 V HA 0.607 4.728 4.120 0.001 0.000 0.310 49 V C -2.928 173.054 176.094 -0.187 0.000 1.181 49 V CA -2.618 59.513 62.300 -0.281 0.000 1.047 49 V CB 1.924 33.555 31.823 -0.319 0.000 1.068 49 V HN -0.108 nan 8.190 nan 0.000 0.441 50 P HA 0.470 nan 4.420 nan 0.000 0.272 50 P C -0.914 176.243 177.300 -0.238 0.000 1.230 50 P CA -0.163 62.800 63.100 -0.228 0.000 0.788 50 P CB 0.415 31.916 31.700 -0.331 0.000 0.949 51 L N 1.431 122.452 121.223 -0.337 0.000 2.331 51 L HA 0.521 4.861 4.340 0.001 0.000 0.275 51 L C -0.393 176.243 176.870 -0.391 0.000 1.022 51 L CA -0.366 54.361 54.840 -0.189 0.000 0.812 51 L CB 0.903 42.903 42.059 -0.099 0.000 1.257 51 L HN 0.455 nan 8.230 nan 0.000 0.435 55 K N 2.994 123.341 120.400 -0.089 0.000 2.451 55 K HA 0.249 4.570 4.320 0.001 0.000 0.280 55 K C -0.939 175.538 176.600 -0.206 0.000 1.020 55 K CA -0.129 55.880 56.287 -0.464 0.000 1.008 55 K CB 0.730 33.004 32.500 -0.376 0.000 0.917 55 K HN 0.314 nan 8.250 nan 0.000 0.478 56 V N 4.947 124.733 119.914 -0.214 0.000 2.876 56 V HA 0.337 4.457 4.120 0.001 0.000 0.312 56 V C -0.990 175.081 176.094 -0.037 0.000 1.085 56 V CA -0.987 61.275 62.300 -0.063 0.000 0.945 56 V CB 1.592 33.396 31.823 -0.032 0.000 1.017 56 V HN 0.671 nan 8.190 nan 0.000 0.428 57 F N 3.429 123.331 119.950 -0.080 0.000 2.410 57 F HA 0.608 5.136 4.527 0.002 0.000 0.349 57 F C 0.538 176.309 175.800 -0.049 0.000 1.117 57 F CA 0.005 57.964 58.000 -0.067 0.000 1.104 57 F CB 0.952 39.919 39.000 -0.054 0.000 1.122 57 F HN 0.416 nan 8.300 nan 0.000 0.483 58 I N 2.164 122.196 120.570 -0.897 0.000 3.873 58 I HA 0.149 4.319 4.170 0.001 0.000 0.284 58 I C 0.273 175.896 176.117 -0.823 0.000 1.186 58 I CA 0.258 61.208 61.300 -0.583 0.000 1.362 58 I CB 0.678 38.481 38.000 -0.328 0.000 1.432 58 I HN 0.563 nan 8.210 nan 0.000 0.454 59 S N -0.267 114.775 115.700 -1.097 0.000 2.688 59 S HA 0.196 4.666 4.470 0.001 0.000 0.275 59 S C -0.141 174.133 174.600 -0.543 0.000 1.175 59 S CA -0.480 57.320 58.200 -0.667 0.000 0.818 59 S CB 1.214 64.240 63.200 -0.289 0.000 1.157 59 S HN 0.230 nan 8.310 nan 0.000 0.482 60 E N 1.255 121.407 120.200 -0.079 0.000 2.385 60 E HA 0.128 4.479 4.350 0.001 0.000 0.194 60 E C 1.259 177.836 176.600 -0.038 0.000 1.013 60 E CA 0.279 56.717 56.400 0.063 0.000 0.866 60 E CB -0.152 29.628 29.700 0.132 0.000 0.832 60 E HN 0.596 nan 8.360 nan 0.000 0.500 61 R N 0.560 121.004 120.500 -0.093 0.000 2.237 61 R HA 0.243 4.584 4.340 0.001 0.000 0.195 61 R C 0.293 176.491 176.300 -0.171 0.000 0.956 61 R CA 0.128 56.163 56.100 -0.107 0.000 1.029 61 R CB 0.779 31.028 30.300 -0.086 0.000 0.972 61 R HN -0.054 nan 8.270 nan 0.000 0.493 62 V N 2.109 121.898 119.914 -0.209 0.000 2.439 62 V HA 0.176 4.297 4.120 0.001 0.000 0.282 62 V C 0.138 176.084 176.094 -0.247 0.000 1.039 62 V CA -0.598 61.557 62.300 -0.242 0.000 0.913 62 V CB 2.037 33.730 31.823 -0.216 0.000 0.983 62 V HN -0.145 nan 8.190 nan 0.000 0.460 63 V N 4.640 124.391 119.914 -0.272 0.000 2.406 63 V HA 0.736 4.856 4.120 0.001 0.000 0.272 63 V C 0.436 176.528 176.094 -0.003 0.000 1.043 63 V CA -0.094 62.127 62.300 -0.132 0.000 0.915 63 V CB 1.133 32.891 31.823 -0.110 0.000 0.988 63 V HN 1.018 nan 8.190 nan 0.000 0.466 64 A N 5.183 127.969 122.820 -0.057 0.000 2.414 64 A HA 0.898 5.219 4.320 0.001 0.000 0.306 64 A C -1.657 175.855 177.584 -0.121 0.000 1.054 64 A CA -0.473 51.559 52.037 -0.009 0.000 0.724 64 A CB 1.332 20.277 19.000 -0.093 0.000 1.267 64 A HN 0.677 nan 8.150 nan 0.000 0.418 65 Y N 0.523 120.853 120.300 0.051 0.000 2.492 65 Y HA 0.564 5.114 4.550 0.001 0.000 0.346 65 Y C 0.611 176.543 175.900 0.052 0.000 0.997 65 Y CA -0.362 57.773 58.100 0.059 0.000 1.025 65 Y CB 2.581 41.084 38.460 0.071 0.000 1.263 65 Y HN 0.827 nan 8.280 nan 0.000 0.454 66 S N 0.588 116.403 115.700 0.191 0.000 2.638 66 S HA 0.902 5.372 4.470 0.001 0.000 0.298 66 S C -0.299 174.399 174.600 0.163 0.000 1.111 66 S CA -0.391 57.891 58.200 0.136 0.000 1.027 66 S CB 1.923 65.176 63.200 0.089 0.000 1.064 66 S HN 0.763 nan 8.310 nan 0.000 0.525 67 T N -2.325 112.308 114.554 0.131 0.000 2.883 67 T HA 0.543 4.894 4.350 0.001 0.000 0.296 67 T C 0.676 175.452 174.700 0.127 0.000 1.117 67 T CA -0.130 62.054 62.100 0.140 0.000 1.006 67 T CB 1.074 70.009 68.868 0.112 0.000 1.191 67 T HN 0.892 nan 8.240 nan 0.000 0.508 68 T N -1.430 113.220 114.554 0.159 0.000 3.169 68 T HA 0.412 4.763 4.350 0.001 0.000 0.250 68 T C 0.999 175.773 174.700 0.122 0.000 1.111 68 T CA 0.109 62.298 62.100 0.147 0.000 1.010 68 T CB -0.600 68.400 68.868 0.220 0.000 0.984 68 T HN 0.980 nan 8.240 nan 0.000 0.537 69 G N 1.246 110.109 108.800 0.104 0.000 2.642 69 G HA2 0.556 4.517 3.960 0.001 0.000 0.291 69 G HA3 0.556 4.517 3.960 0.001 0.000 0.291 69 G C -0.076 174.870 174.900 0.076 0.000 1.345 69 G CA -0.361 44.791 45.100 0.086 0.000 1.043 69 G HN 0.467 nan 8.290 nan 0.000 0.528 70 T N -2.101 112.497 114.554 0.073 0.000 2.847 70 T HA 0.400 4.750 4.350 0.001 0.000 0.279 70 T C -1.665 173.063 174.700 0.046 0.000 0.984 70 T CA -1.222 60.916 62.100 0.063 0.000 0.988 70 T CB 1.863 70.775 68.868 0.072 0.000 1.040 70 T HN 0.103 nan 8.240 nan 0.000 0.528 71 P HA -0.111 nan 4.420 nan 0.000 0.216 71 P C 1.623 178.921 177.300 -0.003 0.000 1.154 71 P CA 1.814 64.918 63.100 0.007 0.000 0.865 71 P CB -0.307 31.384 31.700 -0.015 0.000 0.789 72 A N -0.430 122.385 122.820 -0.009 0.000 1.930 72 A HA -0.205 4.116 4.320 0.001 0.000 0.217 72 A C 2.006 179.619 177.584 0.048 0.000 1.175 72 A CA 1.890 53.935 52.037 0.014 0.000 0.627 72 A CB -1.314 17.740 19.000 0.090 0.000 0.815 72 A HN 0.103 nan 8.150 nan 0.000 0.443 73 D N -0.280 120.153 120.400 0.055 0.000 2.117 73 D HA -0.133 4.508 4.640 0.001 0.000 0.197 73 D C 2.036 178.358 176.300 0.037 0.000 0.987 73 D CA 1.405 55.434 54.000 0.049 0.000 0.829 73 D CB -0.581 40.251 40.800 0.053 0.000 0.961 73 D HN 0.442 nan 8.370 nan 0.000 0.460 74 C N 0.450 119.773 119.300 0.038 0.000 2.413 74 C HA -0.099 4.362 4.460 0.001 0.000 0.276 74 C C 2.980 177.989 174.990 0.031 0.000 1.248 74 C CA 0.283 59.323 59.018 0.037 0.000 1.742 74 C CB -0.837 26.928 27.740 0.042 0.000 2.017 74 C HN 0.176 nan 8.230 nan 0.000 0.481 75 V N 0.924 120.854 119.914 0.026 0.000 2.358 75 V HA -0.211 3.909 4.120 0.001 0.000 0.246 75 V C 2.401 178.521 176.094 0.042 0.000 1.047 75 V CA 1.825 64.140 62.300 0.025 0.000 1.035 75 V CB -0.606 31.220 31.823 0.004 0.000 0.658 75 V HN 0.577 nan 8.190 nan 0.000 0.452 76 K N -0.107 120.317 120.400 0.039 0.000 2.097 76 K HA -0.103 4.217 4.320 0.001 0.000 0.206 76 K C 2.116 178.755 176.600 0.065 0.000 1.049 76 K CA 1.307 57.629 56.287 0.058 0.000 0.933 76 K CB -0.290 32.234 32.500 0.041 0.000 0.717 76 K HN 0.350 nan 8.250 nan 0.000 0.442 77 L N 0.400 121.637 121.223 0.024 0.000 2.056 77 L HA -0.144 4.197 4.340 0.001 0.000 0.207 77 L C 2.594 179.436 176.870 -0.046 0.000 1.078 77 L CA 0.958 55.786 54.840 -0.019 0.000 0.749 77 L CB -0.506 41.535 42.059 -0.029 0.000 0.901 77 L HN 0.206 nan 8.230 nan 0.000 0.433 78 A N -0.676 122.131 122.820 -0.022 0.000 1.902 78 A HA -0.288 4.033 4.320 0.001 0.000 0.217 78 A C 2.179 179.721 177.584 -0.070 0.000 1.181 78 A CA 1.599 53.600 52.037 -0.060 0.000 0.623 78 A CB -0.867 18.125 19.000 -0.014 0.000 0.818 78 A HN 0.469 nan 8.150 nan 0.000 0.443 79 Y N 1.000 121.228 120.300 -0.120 0.000 2.163 79 Y HA -0.184 4.367 4.550 0.002 0.000 0.288 79 Y C 2.005 177.837 175.900 -0.114 0.000 1.136 79 Y CA 2.336 60.365 58.100 -0.118 0.000 1.147 79 Y CB -0.363 38.052 38.460 -0.076 0.000 0.987 79 Y HN 0.410 nan 8.280 nan 0.000 0.509 80 N N -1.283 117.388 118.700 -0.047 0.000 2.368 80 N HA -0.034 4.707 4.740 0.001 0.000 0.176 80 N C 1.231 176.644 175.510 -0.161 0.000 1.021 80 N CA 1.264 54.231 53.050 -0.138 0.000 0.888 80 N CB 0.320 38.808 38.487 0.003 0.000 0.995 80 N HN 0.208 nan 8.380 nan 0.000 0.437 81 V N -0.593 119.233 119.914 -0.147 0.000 3.455 81 V HA 0.216 4.336 4.120 0.001 0.000 0.250 81 V C 0.648 176.622 176.094 -0.201 0.000 1.230 81 V CA 0.203 62.408 62.300 -0.160 0.000 1.105 81 V CB 0.469 32.204 31.823 -0.146 0.000 0.850 81 V HN -0.083 nan 8.190 nan 0.000 0.461 85 K N 0.187 120.245 120.400 -0.570 0.000 3.130 85 K HA -0.236 4.084 4.320 0.001 0.000 0.282 85 K C -0.416 175.956 176.600 -0.380 0.000 1.145 85 K CA 0.836 56.602 56.287 -0.867 0.000 0.831 85 K CB -0.946 31.127 32.500 -0.711 0.000 1.226 85 K HN 0.374 nan 8.250 nan 0.000 0.478 86 R N 0.855 121.201 120.500 -0.256 0.000 2.358 86 R HA 0.416 4.756 4.340 0.001 0.000 0.309 86 R C -0.984 175.258 176.300 -0.097 0.000 1.026 86 R CA -0.488 55.540 56.100 -0.120 0.000 0.909 86 R CB 2.036 32.274 30.300 -0.105 0.000 1.153 86 R HN 0.008 nan 8.270 nan 0.000 0.515 87 V N 3.022 122.929 119.914 -0.012 0.000 2.668 87 V HA 0.206 4.326 4.120 0.001 0.000 0.304 87 V C -0.510 175.579 176.094 -0.008 0.000 1.071 87 V CA -0.496 61.799 62.300 -0.009 0.000 0.894 87 V CB 2.100 33.944 31.823 0.036 0.000 1.008 87 V HN 0.686 nan 8.190 nan 0.000 0.425 88 D N 4.376 124.754 120.400 -0.037 0.000 2.327 88 D HA 0.204 4.845 4.640 0.001 0.000 0.205 88 D C -0.019 176.193 176.300 -0.146 0.000 0.989 88 D CA 0.852 54.802 54.000 -0.083 0.000 0.873 88 D CB 1.360 42.104 40.800 -0.093 0.000 0.955 88 D HN 0.342 nan 8.370 nan 0.000 0.515 89 L N 0.251 121.401 121.223 -0.121 0.000 2.556 89 L HA 0.406 4.747 4.340 0.001 0.000 0.257 89 L C -2.051 174.780 176.870 -0.065 0.000 0.955 89 L CA -0.557 54.193 54.840 -0.149 0.000 0.850 89 L CB 2.429 44.341 42.059 -0.245 0.000 1.398 89 L HN -0.256 nan 8.230 nan 0.000 0.412 90 I N 4.354 124.899 120.570 -0.041 0.000 2.436 90 I HA 0.638 4.809 4.170 0.001 0.000 0.289 90 I C -1.066 175.058 176.117 0.012 0.000 1.010 90 I CA -0.906 60.391 61.300 -0.004 0.000 1.098 90 I CB 2.067 40.066 38.000 -0.002 0.000 1.266 90 I HN 0.278 nan 8.210 nan 0.000 0.434 91 V N 4.485 124.411 119.914 0.020 0.000 2.443 91 V HA 0.243 4.363 4.120 0.001 0.000 0.293 91 V C 0.046 176.154 176.094 0.024 0.000 1.021 91 V CA -0.583 61.735 62.300 0.030 0.000 0.848 91 V CB 1.775 33.619 31.823 0.035 0.000 0.998 91 V HN 0.747 nan 8.190 nan 0.000 0.424 92 S N 4.482 120.195 115.700 0.021 0.000 2.681 92 S HA 0.456 4.927 4.470 0.001 0.000 0.313 92 S C 0.959 175.566 174.600 0.011 0.000 1.137 92 S CA 0.099 58.306 58.200 0.012 0.000 1.045 92 S CB -0.454 62.749 63.200 0.005 0.000 1.208 92 S HN 1.336 nan 8.310 nan 0.000 0.523 93 G N 3.242 112.042 108.800 0.001 0.000 3.227 93 G HA2 -0.152 3.809 3.960 0.001 0.000 0.235 93 G HA3 -0.152 3.809 3.960 0.001 0.000 0.235 93 G C 0.021 174.911 174.900 -0.017 0.000 0.739 93 G CA -0.365 44.722 45.100 -0.022 0.000 1.073 93 G HN 0.785 nan 8.290 nan 0.000 0.352 94 V N 2.874 122.767 119.914 -0.035 0.000 2.409 94 V HA -0.003 4.118 4.120 0.001 0.000 0.270 94 V C 0.951 177.071 176.094 0.042 0.000 1.019 94 V CA 0.026 62.349 62.300 0.038 0.000 1.066 94 V CB 0.067 31.965 31.823 0.126 0.000 1.021 94 V HN 0.773 nan 8.190 nan 0.000 0.476 95 N N 4.172 122.933 118.700 0.103 0.000 2.530 95 N HA 0.131 4.871 4.740 0.001 0.000 0.273 95 N C 0.247 175.903 175.510 0.244 0.000 1.173 95 N CA -0.358 52.767 53.050 0.126 0.000 0.967 95 N CB 0.603 39.149 38.487 0.099 0.000 1.109 95 N HN 0.622 nan 8.380 nan 0.000 0.453 96 R N 2.802 123.444 120.500 0.237 0.000 2.325 96 R HA 0.414 4.755 4.340 0.001 0.000 0.323 96 R C -0.473 175.860 176.300 0.056 0.000 1.177 96 R CA 0.289 56.474 56.100 0.142 0.000 1.018 96 R CB -0.920 29.387 30.300 0.011 0.000 1.070 96 R HN 0.811 nan 8.270 nan 0.000 0.495 97 G N 4.664 113.517 108.800 0.089 0.000 2.525 97 G HA2 -0.131 3.830 3.960 0.001 0.000 0.685 97 G HA3 -0.131 3.830 3.960 0.001 0.000 0.685 97 G C -3.112 171.881 174.900 0.156 0.000 1.285 97 G CA -1.071 44.148 45.100 0.198 0.000 0.849 97 G HN 0.435 nan 8.290 nan 0.000 0.653 98 P HA 0.343 nan 4.420 nan 0.000 0.274 98 P C -0.519 176.855 177.300 0.123 0.000 1.246 98 P CA -0.300 62.867 63.100 0.111 0.000 0.795 98 P CB 1.232 32.990 31.700 0.097 0.000 1.006 104 I N -0.735 119.749 120.570 -0.142 0.000 2.567 104 I HA -0.104 4.067 4.170 0.001 0.000 0.257 104 I C 1.662 177.716 176.117 -0.105 0.000 1.184 104 I CA 0.954 62.205 61.300 -0.082 0.000 1.451 104 I CB -0.222 37.769 38.000 -0.016 0.000 1.089 104 I HN -0.145 nan 8.210 nan 0.000 0.441 105 L N 1.356 122.474 121.223 -0.174 0.000 2.217 105 L HA -0.129 4.211 4.340 0.001 0.000 0.211 105 L C 1.844 178.701 176.870 -0.023 0.000 1.107 105 L CA 1.614 56.408 54.840 -0.076 0.000 0.783 105 L CB -0.855 41.190 42.059 -0.023 0.000 0.919 105 L HN 0.557 nan 8.230 nan 0.000 0.442 106 H N -4.470 114.641 119.070 0.068 0.000 2.528 106 H HA 0.356 4.913 4.556 0.002 0.000 0.282 106 H C 0.606 175.965 175.328 0.052 0.000 1.097 106 H CA -0.297 55.786 56.048 0.057 0.000 1.121 106 H CB -0.086 29.704 29.762 0.047 0.000 1.590 106 H HN -0.005 nan 8.280 nan 0.000 0.553 107 S N 0.670 116.404 115.700 0.056 0.000 2.465 107 S HA 0.327 4.797 4.470 0.001 0.000 0.279 107 S C 1.599 176.219 174.600 0.032 0.000 1.201 107 S CA -0.215 58.020 58.200 0.058 0.000 1.053 107 S CB 0.761 63.977 63.200 0.026 0.000 0.953 107 S HN 0.616 nan 8.310 nan 0.000 0.488 108 G N 3.529 112.355 108.800 0.043 0.000 2.421 108 G HA2 -0.103 3.858 3.960 0.001 0.000 0.217 108 G HA3 -0.103 3.858 3.960 0.001 0.000 0.217 108 G C 1.247 176.140 174.900 -0.012 0.000 1.143 108 G CA 1.017 46.123 45.100 0.011 0.000 0.784 108 G HN 0.709 nan 8.290 nan 0.000 0.541 109 T N 1.033 115.594 114.554 0.011 0.000 2.708 109 T HA -0.129 4.222 4.350 0.001 0.000 0.266 109 T C 2.531 177.222 174.700 -0.015 0.000 1.037 109 T CA 1.321 63.425 62.100 0.007 0.000 1.146 109 T CB -0.312 68.574 68.868 0.030 0.000 0.865 109 T HN 0.052 nan 8.240 nan 0.000 0.435 110 V N 2.259 122.164 119.914 -0.016 0.000 2.407 110 V HA -0.177 3.943 4.120 0.001 0.000 0.248 110 V C 2.863 178.903 176.094 -0.090 0.000 1.055 110 V CA 1.989 64.272 62.300 -0.028 0.000 1.049 110 V CB -0.940 30.876 31.823 -0.011 0.000 0.662 110 V HN 0.688 nan 8.190 nan 0.000 0.455 111 S N 0.876 116.478 115.700 -0.163 0.000 2.382 111 S HA -0.109 4.362 4.470 0.001 0.000 0.228 111 S C 2.107 176.486 174.600 -0.369 0.000 1.027 111 S CA 1.452 59.392 58.200 -0.433 0.000 0.991 111 S CB -0.883 62.022 63.200 -0.492 0.000 0.823 111 S HN 0.530 nan 8.310 nan 0.000 0.469 112 G N 2.044 110.740 108.800 -0.173 0.000 2.418 112 G HA2 0.250 4.210 3.960 0.001 0.000 0.217 112 G HA3 0.250 4.210 3.960 0.001 0.000 0.217 112 G C 0.769 175.630 174.900 -0.065 0.000 1.158 112 G CA 0.627 45.670 45.100 -0.096 0.000 0.771 112 G HN 0.908 nan 8.290 nan 0.000 0.545 116 G N 1.467 110.264 108.800 -0.004 0.000 2.404 116 G HA2 0.119 4.080 3.960 0.001 0.000 0.215 116 G HA3 0.119 4.080 3.960 0.001 0.000 0.215 116 G C 0.982 175.886 174.900 0.008 0.000 1.174 116 G CA 0.792 45.875 45.100 -0.027 0.000 0.780 116 G HN 0.452 nan 8.290 nan 0.000 0.537 121 I N 0.995 121.534 120.570 -0.052 0.000 2.377 121 I HA 0.450 4.620 4.170 0.001 0.000 0.293 121 I C -2.198 173.915 176.117 -0.007 0.000 0.987 121 I CA -2.185 59.089 61.300 -0.043 0.000 1.185 121 I CB 1.607 39.567 38.000 -0.066 0.000 1.341 121 I HN -0.209 nan 8.210 nan 0.000 0.455 122 P HA 0.040 nan 4.420 nan 0.000 0.261 122 P C -1.103 176.217 177.300 0.034 0.000 1.183 122 P CA 0.415 63.539 63.100 0.041 0.000 0.761 122 P CB 0.483 32.080 31.700 -0.171 0.000 0.785 123 S N 2.741 118.514 115.700 0.122 0.000 2.541 123 S HA 0.661 5.131 4.470 0.001 0.000 0.280 123 S C -0.515 174.162 174.600 0.128 0.000 1.112 123 S CA -0.555 57.700 58.200 0.091 0.000 0.925 123 S CB 1.151 64.386 63.200 0.059 0.000 1.067 123 S HN 0.241 nan 8.310 nan 0.000 0.479 124 I N 1.542 122.169 120.570 0.095 0.000 2.686 124 I HA 0.675 4.845 4.170 0.001 0.000 0.295 124 I C -0.558 175.586 176.117 0.045 0.000 1.114 124 I CA -0.880 60.469 61.300 0.083 0.000 1.038 124 I CB 2.064 40.133 38.000 0.115 0.000 1.238 124 I HN 0.728 nan 8.210 nan 0.000 0.420 125 A N 6.993 129.830 122.820 0.027 0.000 2.331 125 A HA 0.846 5.166 4.320 0.001 0.000 0.320 125 A C -1.100 176.492 177.584 0.013 0.000 1.138 125 A CA -0.484 51.565 52.037 0.019 0.000 0.790 125 A CB 1.320 20.328 19.000 0.014 0.000 1.206 125 A HN 0.722 nan 8.150 nan 0.000 0.470 126 I N 1.751 122.335 120.570 0.023 0.000 2.569 126 I HA 0.602 4.772 4.170 0.001 0.000 0.290 126 I C -0.855 175.289 176.117 0.045 0.000 1.088 126 I CA -0.030 61.284 61.300 0.024 0.000 1.047 126 I CB 2.026 40.052 38.000 0.044 0.000 1.237 126 I HN 0.563 nan 8.210 nan 0.000 0.421 127 S N 4.125 119.849 115.700 0.039 0.000 2.548 127 S HA 0.387 4.858 4.470 0.001 0.000 0.286 127 S C -0.803 173.829 174.600 0.054 0.000 1.098 127 S CA -0.561 57.680 58.200 0.069 0.000 0.930 127 S CB 1.910 65.150 63.200 0.065 0.000 1.070 127 S HN 0.613 nan 8.310 nan 0.000 0.480 128 S N 1.707 117.455 115.700 0.080 0.000 2.430 128 S HA 0.434 4.905 4.470 0.001 0.000 0.289 128 S C 0.694 175.295 174.600 0.003 0.000 1.143 128 S CA -0.714 57.493 58.200 0.012 0.000 1.067 128 S CB 0.231 63.398 63.200 -0.055 0.000 0.964 128 S HN 0.852 nan 8.310 nan 0.000 0.485 129 A N 4.963 127.778 122.820 -0.008 0.000 2.190 129 A HA 0.203 4.524 4.320 0.001 0.000 0.226 129 A C 0.501 178.096 177.584 0.018 0.000 1.402 129 A CA 0.018 52.063 52.037 0.014 0.000 1.288 129 A CB -1.095 17.907 19.000 0.003 0.000 0.833 129 A HN 0.782 nan 8.150 nan 0.000 0.564 130 N N -1.509 117.196 118.700 0.009 0.000 2.699 130 N HA 0.214 4.954 4.740 0.001 0.000 0.271 130 N C -0.146 175.377 175.510 0.021 0.000 1.216 130 N CA -0.553 52.508 53.050 0.018 0.000 0.844 130 N CB 0.341 38.811 38.487 -0.028 0.000 1.462 130 N HN 0.159 nan 8.380 nan 0.000 0.555 131 Y N 2.881 123.179 120.300 -0.003 0.000 2.114 131 Y HA -0.132 4.418 4.550 0.001 0.000 0.284 131 Y C 2.220 178.109 175.900 -0.019 0.000 1.143 131 Y CA 2.972 61.075 58.100 0.005 0.000 1.135 131 Y CB -0.337 38.146 38.460 0.037 0.000 0.980 131 Y HN 0.667 nan 8.280 nan 0.000 0.499 132 E N -0.255 120.100 120.200 0.257 0.000 2.033 132 E HA -0.143 4.207 4.350 0.001 0.000 0.199 132 E C 1.270 177.865 176.600 -0.008 0.000 1.011 132 E CA 1.750 58.241 56.400 0.150 0.000 0.815 132 E CB -1.047 28.716 29.700 0.106 0.000 0.755 132 E HN 0.410 nan 8.360 nan 0.000 0.451 133 S N 2.039 117.710 115.700 -0.048 0.000 2.150 133 S HA 0.404 4.874 4.470 0.001 0.000 0.171 133 S C -2.573 171.917 174.600 -0.183 0.000 1.620 133 S CA -1.002 57.133 58.200 -0.107 0.000 1.190 133 S CB 1.570 64.730 63.200 -0.067 0.000 1.102 133 S HN 0.430 nan 8.310 nan 0.000 0.464 134 P HA 0.319 nan 4.420 nan 0.000 0.274 134 P C -0.836 176.169 177.300 -0.491 0.000 1.256 134 P CA -0.218 62.595 63.100 -0.478 0.000 0.795 134 P CB 0.724 31.919 31.700 -0.842 0.000 1.038 135 D N -0.051 120.089 120.400 -0.435 0.000 2.468 135 D HA 0.226 4.866 4.640 0.001 0.000 0.272 135 D C 0.421 176.638 176.300 -0.138 0.000 1.221 135 D CA -0.507 53.340 54.000 -0.255 0.000 0.860 135 D CB -0.361 40.366 40.800 -0.122 0.000 1.190 135 D HN -0.069 nan 8.370 nan 0.000 0.509 136 F N 1.011 120.956 119.950 -0.009 0.000 2.095 136 F HA -0.082 4.445 4.527 0.001 0.000 0.298 136 F C 2.102 177.913 175.800 0.018 0.000 1.104 136 F CA 0.965 58.966 58.000 0.001 0.000 1.232 136 F CB -0.632 38.364 39.000 -0.006 0.000 0.987 136 F HN 0.273 nan 8.300 nan 0.000 0.475 137 E N 0.235 120.556 120.200 0.202 0.000 2.049 137 E HA -0.153 4.198 4.350 0.001 0.000 0.198 137 E C 2.635 179.301 176.600 0.111 0.000 1.007 137 E CA 1.439 57.916 56.400 0.129 0.000 0.809 137 E CB -1.243 28.510 29.700 0.088 0.000 0.749 137 E HN 0.359 nan 8.360 nan 0.000 0.450 138 G N 0.336 109.188 108.800 0.085 0.000 2.450 138 G HA2 -0.223 3.738 3.960 0.001 0.000 0.220 138 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 138 G C 1.641 176.620 174.900 0.131 0.000 1.130 138 G CA 1.074 46.227 45.100 0.088 0.000 0.760 138 G HN 0.400 nan 8.290 nan 0.000 0.557 139 A N 1.053 123.950 122.820 0.128 0.000 1.897 139 A HA 0.391 4.712 4.320 0.001 0.000 0.215 139 A C 2.800 180.505 177.584 0.202 0.000 1.181 139 A CA 1.972 54.102 52.037 0.155 0.000 0.620 139 A CB -0.708 18.376 19.000 0.139 0.000 0.821 139 A HN 0.710 nan 8.150 nan 0.000 0.443 140 A N -0.149 122.772 122.820 0.167 0.000 1.933 140 A HA -0.140 4.181 4.320 0.001 0.000 0.218 140 A C 2.241 179.901 177.584 0.125 0.000 1.175 140 A CA 1.437 53.555 52.037 0.135 0.000 0.628 140 A CB -0.423 18.642 19.000 0.107 0.000 0.814 140 A HN 0.527 nan 8.150 nan 0.000 0.444 141 R N -1.967 118.610 120.500 0.130 0.000 2.115 141 R HA -0.033 4.308 4.340 0.001 0.000 0.226 141 R C 1.969 178.333 176.300 0.107 0.000 1.100 141 R CA 1.305 57.468 56.100 0.105 0.000 0.980 141 R CB -0.423 29.936 30.300 0.099 0.000 0.875 141 R HN 0.657 nan 8.270 nan 0.000 0.445 142 F N 1.463 121.449 119.950 0.060 0.000 2.146 142 F HA -0.188 4.339 4.527 0.000 0.000 0.298 142 F C 1.961 177.806 175.800 0.075 0.000 1.096 142 F CA 1.038 59.075 58.000 0.062 0.000 1.275 142 F CB -0.219 38.794 39.000 0.022 0.000 1.008 142 F HN -0.083 nan 8.300 nan 0.000 0.480 143 L N 1.031 122.236 121.223 -0.031 0.000 2.012 143 L HA -0.194 4.147 4.340 0.001 0.000 0.210 143 L C 2.214 179.044 176.870 -0.066 0.000 1.073 143 L CA 1.848 56.651 54.840 -0.061 0.000 0.748 143 L CB -0.945 41.180 42.059 0.111 0.000 0.891 143 L HN 0.306 nan 8.230 nan 0.000 0.431 144 I N -0.387 120.177 120.570 -0.011 0.000 2.208 144 I HA -0.317 3.854 4.170 0.001 0.000 0.245 144 I C 2.025 178.131 176.117 -0.019 0.000 1.097 144 I CA 1.523 62.839 61.300 0.025 0.000 1.363 144 I CB -0.589 37.441 38.000 0.050 0.000 1.051 144 I HN 0.317 nan 8.210 nan 0.000 0.413 145 D N 0.443 120.789 120.400 -0.090 0.000 2.144 145 D HA -0.190 4.450 4.640 0.001 0.000 0.200 145 D C 1.932 178.153 176.300 -0.131 0.000 0.978 145 D CA 1.196 55.145 54.000 -0.085 0.000 0.833 145 D CB -0.329 40.430 40.800 -0.069 0.000 0.961 145 D HN 0.253 nan 8.370 nan 0.000 0.470 146 F N 1.421 121.063 119.950 -0.513 0.000 2.186 146 F HA -0.066 4.461 4.527 -0.001 0.000 0.299 146 F C 2.100 177.789 175.800 -0.185 0.000 1.090 146 F CA 0.856 58.538 58.000 -0.530 0.000 1.307 146 F CB -0.206 38.220 39.000 -0.957 0.000 1.019 146 F HN -0.126 nan 8.300 nan 0.000 0.489 147 L N 0.607 121.803 121.223 -0.045 0.000 2.191 147 L HA -0.226 4.115 4.340 0.001 0.000 0.212 147 L C 2.214 179.112 176.870 0.046 0.000 1.103 147 L CA 1.704 56.592 54.840 0.078 0.000 0.769 147 L CB -0.687 41.451 42.059 0.132 0.000 0.908 147 L HN 0.247 nan 8.230 nan 0.000 0.438 148 K N -0.684 119.712 120.400 -0.007 0.000 2.393 148 K HA 0.016 4.337 4.320 0.001 0.000 0.193 148 K C 1.129 177.714 176.600 -0.026 0.000 1.026 148 K CA 0.405 56.700 56.287 0.012 0.000 1.064 148 K CB 0.203 32.721 32.500 0.030 0.000 0.833 148 K HN 0.340 nan 8.250 nan 0.000 0.521 149 E N 0.377 120.519 120.200 -0.098 0.000 2.340 149 E HA 0.089 4.439 4.350 0.001 0.000 0.198 149 E C -0.440 176.080 176.600 -0.134 0.000 0.961 149 E CA -0.181 56.178 56.400 -0.069 0.000 0.905 149 E CB 0.260 29.971 29.700 0.020 0.000 0.884 149 E HN 0.147 nan 8.360 nan 0.000 0.491 150 F N 2.420 122.030 119.950 -0.566 0.000 2.404 150 F HA 0.149 4.675 4.527 -0.001 0.000 0.345 150 F C -0.118 175.434 175.800 -0.413 0.000 1.110 150 F CA -0.890 56.719 58.000 -0.651 0.000 1.130 150 F CB 0.968 39.105 39.000 -1.438 0.000 1.129 150 F HN -0.248 nan 8.300 nan 0.000 0.500 151 D N 6.075 125.834 120.400 -1.070 0.000 2.396 151 D HA 0.046 4.687 4.640 0.001 0.000 0.225 151 D C 0.568 176.309 176.300 -0.931 0.000 1.121 151 D CA -0.168 53.427 54.000 -0.674 0.000 0.853 151 D CB 0.474 41.023 40.800 -0.418 0.000 1.043 151 D HN 0.525 nan 8.370 nan 0.000 0.500 152 F N 1.940 121.702 119.950 -0.314 0.000 2.546 152 F HA -0.109 4.419 4.527 0.002 0.000 0.298 152 F C 2.703 178.474 175.800 -0.048 0.000 1.120 152 F CA 0.257 58.257 58.000 -0.001 0.000 1.456 152 F CB -0.235 38.846 39.000 0.135 0.000 1.088 152 F HN 0.341 nan 8.300 nan 0.000 0.572 153 S N 0.092 115.809 115.700 0.028 0.000 2.469 153 S HA -0.094 4.377 4.470 0.001 0.000 0.238 153 S C 1.891 176.468 174.600 -0.037 0.000 0.998 153 S CA 0.754 58.956 58.200 0.003 0.000 0.957 153 S CB -0.342 62.841 63.200 -0.028 0.000 0.764 153 S HN 0.423 nan 8.310 nan 0.000 0.514 154 L N 0.781 121.930 121.223 -0.123 0.000 2.478 154 L HA 0.235 4.576 4.340 0.001 0.000 0.223 154 L C 0.451 177.323 176.870 0.003 0.000 1.140 154 L CA 0.137 54.910 54.840 -0.112 0.000 0.842 154 L CB -0.201 41.705 42.059 -0.255 0.000 0.953 154 L HN 0.241 nan 8.230 nan 0.000 0.452 155 L N 0.778 122.055 121.223 0.090 0.000 2.360 155 L HA 0.084 4.424 4.340 0.001 0.000 0.276 155 L C -0.037 176.885 176.870 0.087 0.000 1.121 155 L CA -0.404 54.521 54.840 0.143 0.000 0.845 155 L CB 0.455 42.659 42.059 0.241 0.000 1.143 155 L HN 0.034 nan 8.230 nan 0.000 0.452 156 D N 4.436 124.881 120.400 0.075 0.000 2.363 156 D HA 0.179 4.820 4.640 0.001 0.000 0.240 156 D C -2.110 174.238 176.300 0.081 0.000 1.236 156 D CA -1.131 52.910 54.000 0.070 0.000 0.927 156 D CB 0.235 41.086 40.800 0.084 0.000 1.150 156 D HN 0.243 nan 8.370 nan 0.000 0.458 157 P HA 0.011 nan 4.420 nan 0.000 0.267 157 P C -0.109 177.255 177.300 0.108 0.000 1.200 157 P CA 0.066 63.109 63.100 -0.096 0.000 0.772 157 P CB 0.119 31.733 31.700 -0.143 0.000 0.855 158 F N -1.466 118.582 119.950 0.163 0.000 3.069 158 F HA -0.252 4.274 4.527 -0.002 0.000 0.285 158 F C 0.717 176.644 175.800 0.211 0.000 0.827 158 F CA 1.003 59.111 58.000 0.181 0.000 1.108 158 F CB -2.846 36.315 39.000 0.270 0.000 1.252 158 F HN 0.208 nan 8.300 nan 0.000 0.483 162 N N 3.554 122.252 118.700 -0.003 0.000 2.457 162 N HA 0.633 5.374 4.740 0.001 0.000 0.250 162 N C -1.282 174.203 175.510 -0.041 0.000 0.982 162 N CA -0.200 52.846 53.050 -0.007 0.000 0.941 162 N CB 0.916 39.411 38.487 0.013 0.000 1.120 162 N HN 0.483 nan 8.380 nan 0.000 0.505 163 I N 2.456 122.988 120.570 -0.064 0.000 2.378 163 I HA 0.338 4.508 4.170 0.001 0.000 0.291 163 I C -0.286 175.780 176.117 -0.086 0.000 0.992 163 I CA -0.812 60.417 61.300 -0.118 0.000 1.154 163 I CB 1.397 39.294 38.000 -0.172 0.000 1.315 163 I HN 0.379 nan 8.210 nan 0.000 0.448 164 N N 5.673 124.311 118.700 -0.104 0.000 2.442 164 N HA 0.377 5.117 4.740 0.001 0.000 0.274 164 N C -1.058 174.370 175.510 -0.136 0.000 1.002 164 N CA -0.331 52.676 53.050 -0.072 0.000 0.910 164 N CB 2.821 41.294 38.487 -0.023 0.000 1.244 164 N HN 0.184 nan 8.380 nan 0.000 0.492 165 V N 4.407 124.240 119.914 -0.134 0.000 2.394 165 V HA 0.372 4.493 4.120 0.001 0.000 0.282 165 V C -1.876 174.146 176.094 -0.119 0.000 1.031 165 V CA -1.699 60.485 62.300 -0.194 0.000 0.881 165 V CB 1.615 33.323 31.823 -0.191 0.000 0.982 165 V HN 0.498 nan 8.190 nan 0.000 0.451 166 P HA 0.173 nan 4.420 nan 0.000 0.269 166 P C -0.639 176.613 177.300 -0.081 0.000 1.209 166 P CA -0.163 62.886 63.100 -0.085 0.000 0.776 166 P CB 1.050 32.694 31.700 -0.093 0.000 0.876 167 A N 2.438 125.217 122.820 -0.068 0.000 2.621 167 A HA 0.661 4.982 4.320 0.001 0.000 0.329 167 A C 0.703 178.249 177.584 -0.063 0.000 1.458 167 A CA 0.319 52.312 52.037 -0.073 0.000 1.052 167 A CB -0.868 18.082 19.000 -0.084 0.000 1.142 167 A HN 0.807 nan 8.150 nan 0.000 0.523 168 G N 0.759 109.523 108.800 -0.060 0.000 2.491 168 G HA2 0.205 4.166 3.960 0.001 0.000 0.183 168 G HA3 0.205 4.166 3.960 0.001 0.000 0.183 168 G C -0.738 174.129 174.900 -0.055 0.000 1.221 168 G CA -0.315 44.753 45.100 -0.054 0.000 0.996 168 G HN 0.692 nan 8.290 nan 0.000 0.474 169 E N 0.276 120.438 120.200 -0.064 0.000 2.324 169 E HA 0.375 4.725 4.350 0.001 0.000 0.271 169 E C -0.229 176.310 176.600 -0.101 0.000 1.028 169 E CA -0.298 56.060 56.400 -0.069 0.000 0.890 169 E CB 0.325 29.979 29.700 -0.076 0.000 1.004 169 E HN 0.301 nan 8.360 nan 0.000 0.431 170 I N 6.186 126.713 120.570 -0.072 0.000 2.291 170 I HA 0.063 4.233 4.170 0.001 0.000 0.290 170 I C 1.094 177.153 176.117 -0.096 0.000 1.050 170 I CA -0.188 61.061 61.300 -0.085 0.000 1.245 170 I CB 0.846 38.842 38.000 -0.006 0.000 1.405 170 I HN 0.558 nan 8.210 nan 0.000 0.478 171 K N 4.222 124.463 120.400 -0.265 0.000 2.365 171 K HA 0.173 4.493 4.320 0.001 0.000 0.199 171 K C 0.912 177.478 176.600 -0.057 0.000 1.045 171 K CA 0.265 56.366 56.287 -0.309 0.000 0.962 171 K CB 0.236 32.252 32.500 -0.807 0.000 0.759 171 K HN 0.910 nan 8.250 nan 0.000 0.469 172 G N 0.389 109.240 108.800 0.085 0.000 2.352 172 G HA2 0.058 4.019 3.960 0.001 0.000 0.283 172 G HA3 0.058 4.019 3.960 0.001 0.000 0.283 172 G C -2.093 173.051 174.900 0.406 0.000 1.308 172 G CA -0.728 44.545 45.100 0.288 0.000 0.892 172 G HN 0.176 nan 8.290 nan 0.000 0.504 173 W N -0.051 121.361 121.300 0.187 0.000 2.950 173 W HA 0.897 5.556 4.660 -0.002 0.000 0.340 173 W C -0.901 175.540 176.519 -0.129 0.000 1.139 173 W CA -1.151 56.200 57.345 0.010 0.000 1.188 173 W CB 1.394 30.850 29.460 -0.006 0.000 1.426 173 W HN 0.638 nan 8.180 nan 0.000 0.531 174 R N 1.479 122.049 120.500 0.115 0.000 2.725 174 R HA 0.436 4.777 4.340 0.001 0.000 0.277 174 R C -1.483 174.835 176.300 0.031 0.000 0.987 174 R CA -1.120 54.939 56.100 -0.069 0.000 0.901 174 R CB 2.202 32.411 30.300 -0.152 0.000 1.207 174 R HN 0.379 nan 8.270 nan 0.000 0.463 175 F N 1.599 121.664 119.950 0.190 0.000 2.445 175 F HA 0.224 4.754 4.527 0.005 0.000 0.359 175 F C 1.294 177.126 175.800 0.053 0.000 1.101 175 F CA 0.071 58.163 58.000 0.153 0.000 1.177 175 F CB 0.962 40.069 39.000 0.178 0.000 1.110 175 F HN 0.403 nan 8.300 nan 0.000 0.522 176 T N 1.667 116.352 114.554 0.218 0.000 2.940 176 T HA 0.762 5.112 4.350 0.001 0.000 0.288 176 T C -0.309 174.436 174.700 0.075 0.000 1.045 176 T CA -1.280 60.878 62.100 0.097 0.000 1.018 176 T CB 2.123 71.014 68.868 0.038 0.000 1.151 176 T HN 0.661 nan 8.240 nan 0.000 0.529 177 R N 0.370 120.891 120.500 0.034 0.000 2.758 177 R HA 0.514 4.855 4.340 0.001 0.000 0.265 177 R C -0.211 176.104 176.300 0.025 0.000 1.016 177 R CA -0.998 55.119 56.100 0.027 0.000 1.040 177 R CB 1.095 31.405 30.300 0.017 0.000 1.152 177 R HN 0.773 nan 8.270 nan 0.000 0.503 178 Q N 1.734 121.555 119.800 0.034 0.000 2.337 178 Q HA 0.089 4.430 4.340 0.001 0.000 0.270 178 Q C -0.520 175.510 176.000 0.049 0.000 1.002 178 Q CA -0.134 55.696 55.803 0.045 0.000 0.888 178 Q CB 0.918 29.686 28.738 0.051 0.000 1.222 178 Q HN 0.808 nan 8.270 nan 0.000 0.400 179 S N 3.013 118.759 115.700 0.076 0.000 2.671 179 S HA 0.335 4.806 4.470 0.001 0.000 0.272 179 S C 0.406 175.069 174.600 0.105 0.000 1.174 179 S CA -0.518 57.748 58.200 0.110 0.000 1.004 179 S CB 0.882 64.234 63.200 0.252 0.000 1.077 179 S HN 0.833 nan 8.310 nan 0.000 0.553 180 R N -0.691 119.877 120.500 0.115 0.000 2.427 180 R HA 0.316 4.657 4.340 0.001 0.000 0.262 180 R C 0.622 176.944 176.300 0.037 0.000 0.943 180 R CA -0.588 55.554 56.100 0.070 0.000 1.081 180 R CB -0.220 30.115 30.300 0.059 0.000 1.166 180 R HN 0.555 nan 8.270 nan 0.000 0.534 181 R N 2.624 123.147 120.500 0.038 0.000 2.523 181 R HA -0.086 4.255 4.340 0.001 0.000 0.281 181 R C -0.260 175.962 176.300 -0.131 0.000 0.969 181 R CA 0.828 56.851 56.100 -0.128 0.000 1.093 181 R CB 0.417 30.605 30.300 -0.186 0.000 0.917 181 R HN 0.538 nan 8.270 nan 0.000 0.408 182 R N 2.479 122.838 120.500 -0.234 0.000 3.174 182 R HA 0.400 4.741 4.340 0.001 0.000 0.261 182 R C -1.488 174.585 176.300 -0.378 0.000 1.071 182 R CA -1.079 54.936 56.100 -0.142 0.000 0.936 182 R CB 0.765 31.085 30.300 0.034 0.000 1.436 182 R HN 0.406 nan 8.270 nan 0.000 0.424 183 W N -0.244 121.052 121.300 -0.006 0.000 2.864 183 W HA 0.509 5.170 4.660 0.001 0.000 0.343 183 W C -0.555 175.925 176.519 -0.064 0.000 1.109 183 W CA -0.698 56.630 57.345 -0.028 0.000 1.192 183 W CB 1.464 30.907 29.460 -0.028 0.000 1.426 183 W HN 0.269 nan 8.180 nan 0.000 0.529 184 N N 2.517 121.322 118.700 0.175 0.000 2.462 184 N HA 0.119 4.860 4.740 0.001 0.000 0.242 184 N C -0.952 174.425 175.510 -0.220 0.000 1.010 184 N CA -0.082 52.941 53.050 -0.045 0.000 0.939 184 N CB 0.630 39.125 38.487 0.014 0.000 1.127 184 N HN 0.383 nan 8.380 nan 0.000 0.509 185 D N 1.768 121.986 120.400 -0.302 0.000 2.341 185 D HA 0.224 4.865 4.640 0.001 0.000 0.245 185 D C -0.342 175.550 176.300 -0.680 0.000 1.106 185 D CA 0.628 54.408 54.000 -0.366 0.000 0.905 185 D CB 0.859 41.522 40.800 -0.229 0.000 1.202 185 D HN 0.341 nan 8.370 nan 0.000 0.426 186 Y N 0.123 120.322 120.300 -0.167 0.000 2.534 186 Y HA 0.432 4.983 4.550 0.001 0.000 0.345 186 Y C -0.614 175.139 175.900 -0.245 0.000 1.031 186 Y CA -0.950 57.101 58.100 -0.082 0.000 1.022 186 Y CB 1.484 39.928 38.460 -0.026 0.000 1.292 186 Y HN 0.180 nan 8.280 nan 0.000 0.459 187 F N 0.909 120.991 119.950 0.221 0.000 2.532 187 F HA 0.455 4.983 4.527 0.001 0.000 0.321 187 F C -0.219 175.708 175.800 0.211 0.000 1.089 187 F CA -0.908 57.215 58.000 0.204 0.000 0.926 187 F CB 2.102 41.202 39.000 0.167 0.000 1.168 187 F HN 0.398 nan 8.300 nan 0.000 0.459 188 E N 2.501 122.950 120.200 0.415 0.000 2.145 188 E HA 0.199 4.550 4.350 0.001 0.000 0.270 188 E C -1.163 175.576 176.600 0.232 0.000 0.906 188 E CA -0.559 56.000 56.400 0.266 0.000 0.761 188 E CB 1.214 31.029 29.700 0.191 0.000 1.116 188 E HN 0.669 nan 8.360 nan 0.000 0.408 189 E N 4.206 124.475 120.200 0.114 0.000 2.227 189 E HA 0.312 4.663 4.350 0.001 0.000 0.282 189 E C -0.760 175.676 176.600 -0.273 0.000 1.015 189 E CA -0.354 55.979 56.400 -0.111 0.000 0.823 189 E CB 0.887 30.578 29.700 -0.014 0.000 1.081 189 E HN 0.404 nan 8.360 nan 0.000 0.396 190 R N 1.691 121.825 120.500 -0.611 0.000 2.855 190 R HA 0.564 4.904 4.340 0.001 0.000 0.266 190 R C -1.562 174.262 176.300 -0.793 0.000 1.034 190 R CA -0.800 54.881 56.100 -0.698 0.000 0.944 190 R CB 2.277 32.057 30.300 -0.867 0.000 1.219 190 R HN 0.346 nan 8.270 nan 0.000 0.474 191 V N 1.599 121.233 119.914 -0.466 0.000 2.604 191 V HA 0.556 4.677 4.120 0.001 0.000 0.305 191 V C -0.291 175.732 176.094 -0.118 0.000 1.043 191 V CA -0.308 61.833 62.300 -0.265 0.000 0.888 191 V CB 1.900 33.622 31.823 -0.169 0.000 0.995 191 V HN 0.973 nan 8.190 nan 0.000 0.429 192 S N 6.030 121.650 115.700 -0.133 0.000 2.641 192 S HA 0.481 4.951 4.470 0.001 0.000 0.261 192 S C -1.826 172.553 174.600 -0.370 0.000 1.257 192 S CA -0.581 57.428 58.200 -0.320 0.000 0.983 192 S CB 0.671 63.279 63.200 -0.987 0.000 0.990 192 S HN 0.677 nan 8.310 nan 0.000 0.572 193 P HA 0.095 nan 4.420 nan 0.000 0.226 193 P C 0.425 177.687 177.300 -0.063 0.000 1.153 193 P CA 0.628 63.640 63.100 -0.147 0.000 0.777 193 P CB -0.170 31.499 31.700 -0.052 0.000 0.794 194 F N -3.486 116.477 119.950 0.021 0.000 2.668 194 F HA 0.647 5.175 4.527 0.001 0.000 0.297 194 F C 1.402 177.208 175.800 0.011 0.000 1.124 194 F CA -0.403 57.604 58.000 0.012 0.000 1.353 194 F CB -0.624 38.379 39.000 0.005 0.000 0.992 194 F HN -0.008 nan 8.300 nan 0.000 0.524 195 G N 0.300 109.134 108.800 0.056 0.000 2.383 195 G HA2 -0.348 3.613 3.960 0.001 0.000 0.229 195 G HA3 -0.348 3.613 3.960 0.001 0.000 0.229 195 G C 0.242 175.176 174.900 0.057 0.000 1.089 195 G CA 0.171 45.310 45.100 0.065 0.000 0.640 195 G HN 0.660 nan 8.290 nan 0.000 0.510 196 E N 2.231 122.529 120.200 0.164 0.000 2.344 196 E HA 0.426 4.777 4.350 0.001 0.000 0.270 196 E C 0.864 177.468 176.600 0.007 0.000 1.021 196 E CA -0.299 56.193 56.400 0.153 0.000 0.887 196 E CB 0.270 30.207 29.700 0.395 0.000 0.997 196 E HN 0.604 nan 8.360 nan 0.000 0.429 197 K N 3.421 123.793 120.400 -0.046 0.000 2.126 197 K HA 0.276 4.597 4.320 0.001 0.000 0.257 197 K C -0.650 175.798 176.600 -0.254 0.000 1.007 197 K CA -0.632 55.523 56.287 -0.220 0.000 0.928 197 K CB 0.680 33.001 32.500 -0.298 0.000 1.013 197 K HN 0.505 nan 8.250 nan 0.000 0.473 198 Y N -2.112 117.848 120.300 -0.567 0.000 2.615 198 Y HA 0.549 5.099 4.550 0.001 0.000 0.341 198 Y C -1.604 173.788 175.900 -0.847 0.000 1.089 198 Y CA -1.631 56.108 58.100 -0.600 0.000 1.049 198 Y CB 1.042 39.291 38.460 -0.352 0.000 1.296 198 Y HN 0.476 nan 8.280 nan 0.000 0.470 199 Y N 0.230 120.573 120.300 0.073 0.000 2.409 199 Y HA 0.496 5.047 4.550 0.001 0.000 0.343 199 Y C -0.801 175.209 175.900 0.183 0.000 0.973 199 Y CA -1.180 56.984 58.100 0.107 0.000 1.064 199 Y CB 1.427 39.907 38.460 0.033 0.000 1.207 199 Y HN 0.750 nan 8.280 nan 0.000 0.452 204 E N 0.075 120.612 120.200 0.563 0.000 2.171 204 E HA 0.466 4.817 4.350 0.001 0.000 0.271 204 E C -0.043 176.683 176.600 0.210 0.000 0.916 204 E CA -0.746 55.884 56.400 0.383 0.000 0.774 204 E CB 2.556 32.428 29.700 0.287 0.000 1.128 204 E HN 0.417 nan 8.360 nan 0.000 0.403 205 V N 4.146 123.945 119.914 -0.192 0.000 2.963 205 V HA 0.176 4.297 4.120 0.001 0.000 0.306 205 V C 0.002 175.858 176.094 -0.398 0.000 1.077 205 V CA 0.128 61.977 62.300 -0.752 0.000 1.124 205 V CB 0.433 31.647 31.823 -1.015 0.000 0.987 205 V HN 0.505 nan 8.190 nan 0.000 0.487 206 I N 5.550 125.859 120.570 -0.434 0.000 2.418 206 I HA 0.471 4.641 4.170 0.001 0.000 0.287 206 I C -0.397 175.519 176.117 -0.335 0.000 1.008 206 I CA -0.311 60.830 61.300 -0.266 0.000 1.104 206 I CB 1.593 39.498 38.000 -0.158 0.000 1.264 206 I HN 0.603 nan 8.210 nan 0.000 0.438 207 E N 5.771 125.793 120.200 -0.297 0.000 2.331 207 E HA 0.189 4.540 4.350 0.001 0.000 0.243 207 E C -1.098 175.452 176.600 -0.082 0.000 0.925 207 E CA -0.286 55.887 56.400 -0.378 0.000 0.760 207 E CB 1.140 30.480 29.700 -0.600 0.000 1.254 207 E HN 0.603 nan 8.360 nan 0.000 0.419 208 D N 1.426 121.833 120.400 0.012 0.000 2.673 208 D HA 0.047 4.688 4.640 0.001 0.000 0.278 208 D C -0.406 175.953 176.300 0.098 0.000 1.393 208 D CA -0.391 53.643 54.000 0.056 0.000 0.805 208 D CB 0.224 41.032 40.800 0.014 0.000 1.110 208 D HN 0.120 nan 8.370 nan 0.000 0.476 209 D N 1.234 121.745 120.400 0.185 0.000 2.351 209 D HA 0.037 4.678 4.640 0.001 0.000 0.251 209 D C 0.641 176.976 176.300 0.059 0.000 1.137 209 D CA 0.163 54.234 54.000 0.118 0.000 0.879 209 D CB 1.686 42.555 40.800 0.116 0.000 1.181 209 D HN 0.308 nan 8.370 nan 0.000 0.448 210 D N 1.287 121.705 120.400 0.029 0.000 2.346 210 D HA -0.055 4.585 4.640 0.001 0.000 0.206 210 D C 0.320 176.615 176.300 -0.009 0.000 1.001 210 D CA 0.188 54.196 54.000 0.013 0.000 0.871 210 D CB 0.280 41.088 40.800 0.013 0.000 0.943 210 D HN 0.102 nan 8.370 nan 0.000 0.518 211 R N 0.990 121.478 120.500 -0.020 0.000 2.539 211 R HA 0.189 4.529 4.340 0.001 0.000 0.275 211 R C 0.403 176.660 176.300 -0.073 0.000 1.077 211 R CA 0.057 56.135 56.100 -0.037 0.000 1.097 211 R CB 0.771 31.053 30.300 -0.031 0.000 1.018 211 R HN 0.234 nan 8.270 nan 0.000 0.483 212 D N 1.122 121.481 120.400 -0.068 0.000 2.354 212 D HA -0.102 4.538 4.640 0.001 0.000 0.209 212 D C 0.131 176.368 176.300 -0.106 0.000 1.015 212 D CA 0.405 54.351 54.000 -0.091 0.000 0.867 212 D CB 0.184 40.945 40.800 -0.064 0.000 0.933 212 D HN 0.568 nan 8.370 nan 0.000 0.520 213 D N 1.714 122.063 120.400 -0.084 0.000 2.561 213 D HA 0.016 4.657 4.640 0.001 0.000 0.232 213 D C 0.818 177.073 176.300 -0.075 0.000 1.198 213 D CA -0.454 53.504 54.000 -0.070 0.000 0.826 213 D CB 0.010 40.790 40.800 -0.032 0.000 0.992 213 D HN 0.083 nan 8.370 nan 0.000 0.490 214 V N -1.762 118.066 119.914 -0.143 0.000 2.837 214 V HA 0.304 4.424 4.120 0.001 0.000 0.310 214 V C 1.227 177.221 176.094 -0.168 0.000 1.059 214 V CA -0.532 61.677 62.300 -0.151 0.000 1.004 214 V CB 1.467 33.158 31.823 -0.219 0.000 1.045 214 V HN -0.071 nan 8.190 nan 0.000 0.465 215 D N 2.151 122.507 120.400 -0.073 0.000 2.127 215 D HA -0.327 4.314 4.640 0.001 0.000 0.190 215 D C 1.680 177.974 176.300 -0.011 0.000 1.000 215 D CA 2.594 56.583 54.000 -0.019 0.000 0.839 215 D CB -0.993 39.832 40.800 0.042 0.000 0.955 215 D HN 0.923 nan 8.370 nan 0.000 0.446 216 Y N 0.411 120.705 120.300 -0.009 0.000 2.352 216 Y HA 0.127 4.678 4.550 0.002 0.000 0.292 216 Y C 1.847 177.742 175.900 -0.007 0.000 1.136 216 Y CA 0.774 58.865 58.100 -0.016 0.000 1.227 216 Y CB -0.430 38.009 38.460 -0.034 0.000 0.991 216 Y HN -0.116 nan 8.280 nan 0.000 0.545 217 K N 0.763 120.905 120.400 -0.429 0.000 2.103 217 K HA 0.043 4.364 4.320 0.001 0.000 0.204 217 K C 2.484 179.046 176.600 -0.063 0.000 1.052 217 K CA 0.889 57.027 56.287 -0.248 0.000 0.945 217 K CB -0.251 32.029 32.500 -0.367 0.000 0.722 217 K HN 0.433 nan 8.250 nan 0.000 0.443 218 A N 1.239 124.026 122.820 -0.055 0.000 1.858 218 A HA -0.127 4.194 4.320 0.001 0.000 0.216 218 A C 2.387 180.026 177.584 0.093 0.000 1.190 218 A CA 1.409 53.470 52.037 0.040 0.000 0.617 218 A CB -0.771 18.237 19.000 0.014 0.000 0.827 218 A HN 0.047 nan 8.150 nan 0.000 0.443 219 V N 0.170 120.111 119.914 0.044 0.000 2.287 219 V HA -0.291 3.829 4.120 0.001 0.000 0.248 219 V C 2.657 178.765 176.094 0.024 0.000 1.053 219 V CA 2.374 64.689 62.300 0.025 0.000 1.027 219 V CB -0.846 30.994 31.823 0.029 0.000 0.646 219 V HN 0.663 nan 8.190 nan 0.000 0.447 220 R N 0.077 120.608 120.500 0.052 0.000 2.117 220 R HA -0.189 4.152 4.340 0.001 0.000 0.243 220 R C 1.969 178.283 176.300 0.022 0.000 1.143 220 R CA 1.657 57.786 56.100 0.048 0.000 0.968 220 R CB -0.082 30.269 30.300 0.085 0.000 0.863 220 R HN 0.501 nan 8.270 nan 0.000 0.444 221 E N -1.154 119.072 120.200 0.044 0.000 2.489 221 E HA 0.060 4.411 4.350 0.001 0.000 0.193 221 E C 0.886 177.409 176.600 -0.128 0.000 1.057 221 E CA 0.802 57.224 56.400 0.037 0.000 0.866 221 E CB 0.859 30.671 29.700 0.188 0.000 0.916 221 E HN 0.621 nan 8.360 nan 0.000 0.500 222 G N 0.723 109.429 108.800 -0.156 0.000 2.144 222 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 222 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 222 G C -0.323 174.304 174.900 -0.455 0.000 0.988 222 G CA -0.278 44.636 45.100 -0.310 0.000 0.659 222 G HN 0.211 nan 8.290 nan 0.000 0.522 223 Y N -0.514 119.751 120.300 -0.058 0.000 2.409 223 Y HA 0.575 5.127 4.550 0.003 0.000 0.339 223 Y C 0.857 176.691 175.900 -0.110 0.000 1.033 223 Y CA -1.160 56.900 58.100 -0.068 0.000 1.094 223 Y CB 2.020 40.445 38.460 -0.057 0.000 1.210 223 Y HN 0.037 nan 8.280 nan 0.000 0.456 224 V N 2.534 122.438 119.914 -0.017 0.000 2.521 224 V HA 0.015 4.136 4.120 0.001 0.000 0.286 224 V C 0.321 176.348 176.094 -0.110 0.000 1.034 224 V CA -0.037 62.121 62.300 -0.237 0.000 1.045 224 V CB 1.062 32.448 31.823 -0.728 0.000 0.974 224 V HN 0.804 nan 8.190 nan 0.000 0.480 225 S N 6.296 121.928 115.700 -0.114 0.000 2.489 225 S HA 0.581 5.052 4.470 0.001 0.000 0.277 225 S C -0.485 174.057 174.600 -0.097 0.000 1.230 225 S CA -0.592 57.574 58.200 -0.057 0.000 1.053 225 S CB 0.012 63.196 63.200 -0.027 0.000 0.955 225 S HN 0.527 nan 8.310 nan 0.000 0.488 226 I N 5.069 125.611 120.570 -0.046 0.000 2.466 226 I HA 0.234 4.405 4.170 0.001 0.000 0.279 226 I C -0.405 175.782 176.117 0.117 0.000 1.033 226 I CA -0.471 60.798 61.300 -0.052 0.000 1.123 226 I CB 1.839 39.725 38.000 -0.190 0.000 1.237 226 I HN 0.462 nan 8.210 nan 0.000 0.460 227 T N 6.953 121.542 114.554 0.058 0.000 2.749 227 T HA 0.356 4.706 4.350 0.001 0.000 0.287 227 T C -2.496 172.235 174.700 0.051 0.000 0.970 227 T CA -1.450 60.693 62.100 0.073 0.000 0.980 227 T CB 1.295 70.189 68.868 0.044 0.000 0.924 227 T HN 0.327 nan 8.240 nan 0.000 0.456 228 P HA 0.477 nan 4.420 nan 0.000 0.282 228 P C -0.831 176.459 177.300 -0.017 0.000 1.274 228 P CA -0.322 62.781 63.100 0.005 0.000 0.770 228 P CB 0.858 32.536 31.700 -0.037 0.000 0.867 229 I N 3.907 124.489 120.570 0.020 0.000 2.828 229 I HA 0.433 4.604 4.170 0.001 0.000 0.302 229 I C 0.296 176.507 176.117 0.157 0.000 1.101 229 I CA -0.852 60.478 61.300 0.051 0.000 1.031 229 I CB 2.394 40.440 38.000 0.076 0.000 1.231 229 I HN 0.557 nan 8.210 nan 0.000 0.427 230 H N 3.633 122.785 119.070 0.137 0.000 2.949 230 H HA 0.498 5.053 4.556 -0.002 0.000 0.356 230 H C -2.589 172.762 175.328 0.038 0.000 1.212 230 H CA -2.195 53.952 56.048 0.164 0.000 1.136 230 H CB 1.647 31.623 29.762 0.357 0.000 1.869 230 H HN 0.229 nan 8.280 nan 0.000 0.556 231 P HA 0.170 nan 4.420 nan 0.000 0.235 231 P C -1.252 175.539 177.300 -0.848 0.000 1.725 231 P CA 0.016 62.853 63.100 -0.439 0.000 0.894 231 P CB -0.920 30.505 31.700 -0.460 0.000 1.704 232 F N 0.059 119.826 119.950 -0.305 0.000 2.477 232 F HA 0.332 4.863 4.527 0.007 0.000 0.335 232 F C 1.243 176.953 175.800 -0.150 0.000 1.130 232 F CA -0.780 57.022 58.000 -0.330 0.000 0.948 232 F CB 2.050 40.688 39.000 -0.604 0.000 1.154 232 F HN -0.223 nan 8.300 nan 0.000 0.439 233 L N 1.497 122.754 121.223 0.056 0.000 2.728 233 L HA 0.188 4.529 4.340 0.001 0.000 0.238 233 L C 0.336 177.243 176.870 0.061 0.000 1.143 233 L CA 0.087 54.961 54.840 0.057 0.000 0.937 233 L CB -0.061 42.011 42.059 0.022 0.000 1.225 233 L HN 0.529 nan 8.230 nan 0.000 0.507 234 T N 1.593 116.188 114.554 0.068 0.000 2.867 234 T HA -0.041 4.309 4.350 0.001 0.000 0.297 234 T C 0.581 175.310 174.700 0.048 0.000 0.989 234 T CA 0.168 62.297 62.100 0.047 0.000 1.159 234 T CB 0.298 69.186 68.868 0.034 0.000 0.928 234 T HN 0.087 nan 8.240 nan 0.000 0.538 235 N N 3.375 122.098 118.700 0.038 0.000 2.555 235 N HA 0.015 4.756 4.740 0.001 0.000 0.244 235 N C 1.216 176.745 175.510 0.031 0.000 1.114 235 N CA -0.322 52.751 53.050 0.039 0.000 0.963 235 N CB 0.437 38.944 38.487 0.035 0.000 1.276 235 N HN 0.504 nan 8.380 nan 0.000 0.510 236 E N 2.558 122.777 120.200 0.032 0.000 2.058 236 E HA -0.241 4.109 4.350 0.001 0.000 0.194 236 E C 1.035 177.648 176.600 0.022 0.000 0.997 236 E CA 1.522 57.935 56.400 0.022 0.000 0.801 236 E CB 0.092 29.805 29.700 0.021 0.000 0.746 236 E HN 0.621 nan 8.360 nan 0.000 0.450 237 Q N 0.668 120.484 119.800 0.025 0.000 2.014 237 Q HA -0.160 4.181 4.340 0.001 0.000 0.207 237 Q C 2.424 178.440 176.000 0.026 0.000 0.993 237 Q CA 1.590 57.407 55.803 0.024 0.000 0.850 237 Q CB -1.311 27.442 28.738 0.025 0.000 0.916 237 Q HN 0.380 nan 8.270 nan 0.000 0.417 238 C N -0.045 119.272 119.300 0.028 0.000 2.413 238 C HA -0.086 4.374 4.460 0.001 0.000 0.276 238 C C 2.520 177.530 174.990 0.033 0.000 1.248 238 C CA 0.786 59.823 59.018 0.032 0.000 1.742 238 C CB -1.151 26.608 27.740 0.031 0.000 2.017 238 C HN 0.610 nan 8.230 nan 0.000 0.481 239 L N 1.779 123.018 121.223 0.027 0.000 2.046 239 L HA -0.118 4.222 4.340 0.001 0.000 0.208 239 L C 2.521 179.408 176.870 0.030 0.000 1.077 239 L CA 2.453 57.308 54.840 0.025 0.000 0.747 239 L CB -1.123 40.946 42.059 0.016 0.000 0.896 239 L HN 0.425 nan 8.230 nan 0.000 0.432 240 K N 0.065 120.481 120.400 0.026 0.000 2.026 240 K HA -0.269 4.052 4.320 0.001 0.000 0.208 240 K C 2.171 178.790 176.600 0.033 0.000 1.048 240 K CA 1.989 58.291 56.287 0.025 0.000 0.929 240 K CB -0.145 32.367 32.500 0.019 0.000 0.713 240 K HN 0.484 nan 8.250 nan 0.000 0.439 241 K N 0.563 120.984 120.400 0.036 0.000 2.288 241 K HA -0.052 4.268 4.320 0.001 0.000 0.201 241 K C 1.824 178.464 176.600 0.067 0.000 1.048 241 K CA 1.054 57.365 56.287 0.040 0.000 0.956 241 K CB -0.070 32.451 32.500 0.034 0.000 0.746 241 K HN 0.167 nan 8.250 nan 0.000 0.461 242 L N 0.404 121.679 121.223 0.085 0.000 2.109 242 L HA 0.011 4.351 4.340 0.001 0.000 0.207 242 L C 2.568 179.550 176.870 0.185 0.000 1.086 242 L CA 1.090 56.021 54.840 0.152 0.000 0.760 242 L CB -0.232 41.887 42.059 0.100 0.000 0.910 242 L HN 0.212 nan 8.230 nan 0.000 0.437 243 R N -0.165 120.398 120.500 0.106 0.000 2.092 243 R HA -0.185 4.156 4.340 0.001 0.000 0.231 243 R C 2.173 178.521 176.300 0.081 0.000 1.119 243 R CA 1.278 57.435 56.100 0.094 0.000 0.970 243 R CB -0.184 30.148 30.300 0.053 0.000 0.864 243 R HN 0.364 nan 8.270 nan 0.000 0.440 244 E N 0.899 121.131 120.200 0.053 0.000 2.077 244 E HA -0.164 4.187 4.350 0.001 0.000 0.193 244 E C 1.866 178.463 176.600 -0.004 0.000 0.989 244 E CA 1.716 58.130 56.400 0.022 0.000 0.800 244 E CB 0.160 29.867 29.700 0.012 0.000 0.746 244 E HN 0.287 nan 8.360 nan 0.000 0.452 245 V N -1.687 118.221 119.914 -0.010 0.000 2.719 245 V HA -0.080 4.041 4.120 0.001 0.000 0.252 245 V C 0.772 176.682 176.094 -0.307 0.000 1.065 245 V CA 0.969 63.175 62.300 -0.157 0.000 1.086 245 V CB -0.638 31.069 31.823 -0.193 0.000 0.700 245 V HN 0.202 nan 8.190 nan 0.000 0.467 246 Y N 1.559 121.860 120.300 0.001 0.000 2.631 246 Y HA 0.532 5.081 4.550 -0.001 0.000 0.361 246 Y C 0.553 176.453 175.900 0.000 0.000 0.941 246 Y CA -1.337 56.763 58.100 0.001 0.000 1.327 246 Y CB -0.087 38.374 38.460 0.001 0.000 1.299 246 Y HN 0.321 nan 8.280 nan 0.000 0.578 247 D N 0.000 120.448 120.400 0.080 0.000 6.856 247 D HA 0.000 4.641 4.640 0.001 0.000 0.175 247 D CA 0.000 54.035 54.000 0.058 0.000 0.868 247 D CB 0.000 40.814 40.800 0.024 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683