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 1gg1_1_D DATA FIRST_RESID 8 DATA SEQUENCE LRIKEIKELL PPVALLEKFP ATENAANTVA HARKAIHKIL KGNDDRLLVV DATA SEQUENCE IGPCSIHDPV AAKEYATRLL ALREELKDEL EIVMRVYFEK PRTTVGWKGL DATA SEQUENCE INDPHMDNSF QINDGLRIAR KLLLDINDSG LPAAGEFLDM ITPQYLADLM DATA SEQUENCE SWGAIGARTT ESQVHRELAS GLSCPVGFKN GTDGTIKVAI DAINAAGAPH DATA SEQUENCE CFLSVTKWGH SAIVNTSGNG DCHIILRGGK EPNYSAKHVA EVKEGLNKAG DATA SEQUENCE LPAQVMIDFS HANSSKQFKK QMDVCADVCQ QIAGGEKAII GVMVESHLVE DATA SEQUENCE GNQSLEXXXP LAYGKSITDA CIGWEDTDAL LRQLANAVKA RRG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.871 176.870 0.001 0.000 1.165 8 L CA 0.000 54.841 54.840 0.002 0.000 0.813 8 L CB 0.000 42.060 42.059 0.002 0.000 0.961 9 R N 2.489 122.989 120.500 -0.000 0.000 2.427 9 R HA 0.384 4.724 4.340 -0.001 0.000 0.262 9 R C -0.022 176.274 176.300 -0.006 0.000 0.943 9 R CA -0.130 55.969 56.100 -0.002 0.000 1.081 9 R CB 0.304 30.602 30.300 -0.003 0.000 1.166 9 R HN 0.445 nan 8.270 nan 0.000 0.534 10 I N -1.848 118.719 120.570 -0.005 0.000 2.339 10 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 10 I C 0.596 176.710 176.117 -0.005 0.000 0.994 10 I CA -0.260 61.035 61.300 -0.009 0.000 1.191 10 I CB 1.238 39.233 38.000 -0.008 0.000 1.343 10 I HN -0.143 nan 8.210 nan 0.000 0.458 11 K N 5.107 125.503 120.400 -0.006 0.000 2.186 11 K HA 0.146 4.466 4.320 -0.001 0.000 0.202 11 K C 0.797 177.400 176.600 0.005 0.000 1.052 11 K CA 1.235 57.523 56.287 0.001 0.000 0.965 11 K CB 0.118 32.621 32.500 0.004 0.000 0.746 11 K HN 0.869 nan 8.250 nan 0.000 0.457 12 E N -1.098 119.102 120.200 0.000 0.000 2.401 12 E HA 0.493 4.842 4.350 -0.001 0.000 0.280 12 E C -1.910 174.691 176.600 0.002 0.000 1.039 12 E CA -0.772 55.632 56.400 0.006 0.000 0.814 12 E CB 1.544 31.253 29.700 0.015 0.000 1.275 12 E HN 0.046 nan 8.360 nan 0.000 0.448 13 I N 2.554 123.129 120.570 0.008 0.000 2.499 13 I HA 0.437 4.606 4.170 -0.001 0.000 0.288 13 I C -0.516 175.610 176.117 0.016 0.000 1.048 13 I CA -0.636 60.669 61.300 0.009 0.000 1.062 13 I CB 1.394 39.400 38.000 0.011 0.000 1.238 13 I HN 0.495 nan 8.210 nan 0.000 0.426 14 K N 3.840 124.250 120.400 0.017 0.000 2.395 14 K HA 0.475 4.794 4.320 -0.001 0.000 0.247 14 K C -0.558 176.059 176.600 0.027 0.000 0.973 14 K CA -0.945 55.357 56.287 0.024 0.000 0.828 14 K CB 2.087 34.605 32.500 0.029 0.000 1.272 14 K HN 0.355 nan 8.250 nan 0.000 0.439 15 E N 1.766 121.986 120.200 0.032 0.000 2.384 15 E HA 0.058 4.408 4.350 -0.001 0.000 0.266 15 E C -0.703 175.920 176.600 0.038 0.000 1.012 15 E CA -0.287 56.135 56.400 0.038 0.000 0.901 15 E CB 0.516 30.239 29.700 0.039 0.000 0.967 15 E HN 0.244 nan 8.360 nan 0.000 0.435 16 L N 3.532 124.784 121.223 0.048 0.000 2.356 16 L HA 0.310 4.649 4.340 -0.001 0.000 0.277 16 L C -0.780 176.139 176.870 0.082 0.000 0.996 16 L CA -0.548 54.323 54.840 0.052 0.000 0.822 16 L CB 1.138 43.230 42.059 0.056 0.000 1.256 16 L HN 0.473 nan 8.230 nan 0.000 0.413 17 L N 7.136 128.410 121.223 0.086 0.000 2.490 17 L HA 0.270 4.610 4.340 -0.001 0.000 0.274 17 L C -1.784 175.203 176.870 0.195 0.000 1.201 17 L CA -1.358 53.548 54.840 0.110 0.000 0.869 17 L CB 0.300 42.422 42.059 0.105 0.000 1.123 17 L HN 0.550 nan 8.230 nan 0.000 0.484 18 P HA 0.184 nan 4.420 nan 0.000 0.277 18 P C -2.399 174.766 177.300 -0.225 0.000 1.240 18 P CA -1.802 61.270 63.100 -0.047 0.000 0.798 18 P CB 0.675 32.317 31.700 -0.096 0.000 0.979 19 P HA -0.167 nan 4.420 nan 0.000 0.216 19 P C 1.550 178.559 177.300 -0.485 0.000 1.150 19 P CA 1.423 63.933 63.100 -0.983 0.000 0.843 19 P CB -0.372 30.698 31.700 -1.050 0.000 0.787 20 V N -2.966 116.648 119.914 -0.499 0.000 2.759 20 V HA -0.148 3.971 4.120 -0.001 0.000 0.256 20 V C 2.171 178.112 176.094 -0.255 0.000 1.080 20 V CA 1.707 63.734 62.300 -0.455 0.000 1.101 20 V CB -2.066 29.322 31.823 -0.725 0.000 0.698 20 V HN 0.030 nan 8.190 nan 0.000 0.477 21 A N 0.576 123.292 122.820 -0.173 0.000 1.930 21 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 21 A C 2.201 179.744 177.584 -0.070 0.000 1.175 21 A CA 1.706 53.689 52.037 -0.090 0.000 0.627 21 A CB -0.453 18.528 19.000 -0.031 0.000 0.815 21 A HN 0.438 nan 8.150 nan 0.000 0.443 22 L N -0.471 120.748 121.223 -0.008 0.000 2.109 22 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 22 L C 2.471 179.372 176.870 0.051 0.000 1.086 22 L CA 1.280 56.171 54.840 0.086 0.000 0.760 22 L CB -1.325 40.881 42.059 0.244 0.000 0.910 22 L HN 0.391 nan 8.230 nan 0.000 0.437 23 L N -0.792 120.409 121.223 -0.037 0.000 2.141 23 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 23 L C 2.609 179.444 176.870 -0.059 0.000 1.094 23 L CA 0.900 55.712 54.840 -0.046 0.000 0.763 23 L CB -0.351 41.630 42.059 -0.130 0.000 0.908 23 L HN 0.247 nan 8.230 nan 0.000 0.437 24 E N 0.227 120.366 120.200 -0.102 0.000 2.072 24 E HA -0.196 4.153 4.350 -0.001 0.000 0.190 24 E C 2.091 178.607 176.600 -0.141 0.000 0.982 24 E CA 0.885 57.223 56.400 -0.104 0.000 0.803 24 E CB 0.016 29.654 29.700 -0.104 0.000 0.755 24 E HN 0.371 nan 8.360 nan 0.000 0.453 25 K N -0.328 119.933 120.400 -0.232 0.000 2.097 25 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 25 K C 0.184 176.440 176.600 -0.574 0.000 1.050 25 K CA 0.783 56.785 56.287 -0.475 0.000 0.938 25 K CB 0.136 32.201 32.500 -0.725 0.000 0.718 25 K HN -0.028 nan 8.250 nan 0.000 0.442 26 F N 2.433 122.373 119.950 -0.017 0.000 2.523 26 F HA 0.315 4.842 4.527 -0.001 0.000 0.322 26 F C -2.280 173.511 175.800 -0.015 0.000 1.361 26 F CA -2.397 55.595 58.000 -0.012 0.000 1.151 26 F CB 1.192 40.186 39.000 -0.010 0.000 1.391 26 F HN -0.053 nan 8.300 nan 0.000 0.566 27 P HA 0.109 nan 4.420 nan 0.000 0.271 27 P C -0.124 177.219 177.300 0.071 0.000 1.218 27 P CA -0.024 63.112 63.100 0.060 0.000 0.780 27 P CB 1.232 32.946 31.700 0.023 0.000 0.901 28 A N 3.284 126.133 122.820 0.047 0.000 2.498 28 A HA 0.372 4.692 4.320 -0.001 0.000 0.239 28 A C 1.006 178.610 177.584 0.033 0.000 1.068 28 A CA 0.151 52.212 52.037 0.040 0.000 0.766 28 A CB -0.644 18.370 19.000 0.024 0.000 1.003 28 A HN 0.673 nan 8.150 nan 0.000 0.497 29 T N -0.781 113.793 114.554 0.034 0.000 2.824 29 T HA 0.589 4.939 4.350 -0.001 0.000 0.277 29 T C 1.378 176.089 174.700 0.018 0.000 0.975 29 T CA 0.303 62.420 62.100 0.028 0.000 0.966 29 T CB 0.739 69.626 68.868 0.032 0.000 1.054 29 T HN 0.940 nan 8.240 nan 0.000 0.533 30 E N 0.860 121.069 120.200 0.016 0.000 2.051 30 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 30 E C 2.039 178.646 176.600 0.010 0.000 0.991 30 E CA 1.560 57.967 56.400 0.010 0.000 0.799 30 E CB -1.224 28.485 29.700 0.015 0.000 0.748 30 E HN 0.691 nan 8.360 nan 0.000 0.449 31 N N 0.434 119.146 118.700 0.020 0.000 2.104 31 N HA -0.063 4.676 4.740 -0.001 0.000 0.190 31 N C 2.091 177.613 175.510 0.020 0.000 1.024 31 N CA 1.822 54.888 53.050 0.026 0.000 0.853 31 N CB -0.520 37.986 38.487 0.032 0.000 1.008 31 N HN 0.526 nan 8.380 nan 0.000 0.424 32 A N 0.876 123.708 122.820 0.019 0.000 1.877 32 A HA 0.033 4.353 4.320 -0.001 0.000 0.216 32 A C 2.367 179.953 177.584 0.003 0.000 1.186 32 A CA 1.968 54.017 52.037 0.020 0.000 0.620 32 A CB -0.943 18.072 19.000 0.026 0.000 0.822 32 A HN 0.312 nan 8.150 nan 0.000 0.443 33 A N 0.322 123.137 122.820 -0.009 0.000 1.908 33 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 33 A C 1.929 179.462 177.584 -0.086 0.000 1.181 33 A CA 1.897 53.914 52.037 -0.032 0.000 0.627 33 A CB -0.651 18.332 19.000 -0.028 0.000 0.818 33 A HN 0.560 nan 8.150 nan 0.000 0.445 34 N N -0.370 118.270 118.700 -0.100 0.000 2.188 34 N HA -0.094 4.646 4.740 -0.001 0.000 0.184 34 N C 1.740 177.124 175.510 -0.209 0.000 1.018 34 N CA 1.824 54.729 53.050 -0.242 0.000 0.858 34 N CB -0.834 37.597 38.487 -0.093 0.000 0.989 34 N HN 0.488 nan 8.380 nan 0.000 0.426 35 T N 1.161 115.697 114.554 -0.030 0.000 2.684 35 T HA -0.060 4.290 4.350 -0.001 0.000 0.267 35 T C 2.172 176.888 174.700 0.027 0.000 1.036 35 T CA 0.969 63.093 62.100 0.040 0.000 1.148 35 T CB -0.295 68.603 68.868 0.050 0.000 0.863 35 T HN -0.025 nan 8.240 nan 0.000 0.436 36 V N 1.595 121.510 119.914 0.002 0.000 2.307 36 V HA -0.144 3.975 4.120 -0.001 0.000 0.245 36 V C 2.871 178.965 176.094 0.000 0.000 1.045 36 V CA 1.679 63.991 62.300 0.021 0.000 1.024 36 V CB -1.228 30.608 31.823 0.021 0.000 0.651 36 V HN 0.525 nan 8.190 nan 0.000 0.449 37 A N -0.702 122.066 122.820 -0.086 0.000 1.877 37 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 37 A C 2.114 179.680 177.584 -0.030 0.000 1.186 37 A CA 1.934 53.909 52.037 -0.103 0.000 0.620 37 A CB -0.792 18.083 19.000 -0.208 0.000 0.822 37 A HN 0.657 nan 8.150 nan 0.000 0.443 38 H N -0.235 118.861 119.070 0.042 0.000 2.357 38 H HA 0.019 4.575 4.556 -0.001 0.000 0.301 38 H C 2.527 177.887 175.328 0.055 0.000 1.082 38 H CA 1.290 57.365 56.048 0.044 0.000 1.342 38 H CB -0.807 28.977 29.762 0.037 0.000 1.389 38 H HN 0.518 nan 8.280 nan 0.000 0.511 39 A N 1.430 124.352 122.820 0.170 0.000 1.902 39 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 39 A C 2.513 180.180 177.584 0.137 0.000 1.181 39 A CA 1.384 53.501 52.037 0.134 0.000 0.623 39 A CB -0.389 18.680 19.000 0.115 0.000 0.818 39 A HN 0.305 nan 8.150 nan 0.000 0.443 40 R N -0.502 120.074 120.500 0.127 0.000 2.096 40 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 40 R C 2.608 178.997 176.300 0.148 0.000 1.127 40 R CA 1.813 57.994 56.100 0.135 0.000 0.968 40 R CB -0.363 29.992 30.300 0.091 0.000 0.861 40 R HN 0.561 nan 8.270 nan 0.000 0.440 41 K N 0.827 121.308 120.400 0.135 0.000 2.031 41 K HA 0.067 4.387 4.320 -0.001 0.000 0.205 41 K C 2.137 178.842 176.600 0.175 0.000 1.049 41 K CA 1.278 57.655 56.287 0.151 0.000 0.939 41 K CB -1.011 31.569 32.500 0.134 0.000 0.717 41 K HN 0.305 nan 8.250 nan 0.000 0.438 42 A N 1.002 123.906 122.820 0.140 0.000 1.948 42 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 42 A C 2.428 180.074 177.584 0.104 0.000 1.177 42 A CA 1.747 53.847 52.037 0.105 0.000 0.636 42 A CB -0.464 18.586 19.000 0.084 0.000 0.815 42 A HN 0.527 nan 8.150 nan 0.000 0.449 43 I N -1.832 118.819 120.570 0.134 0.000 2.353 43 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 43 I C 2.467 178.679 176.117 0.158 0.000 1.119 43 I CA 1.599 62.983 61.300 0.140 0.000 1.417 43 I CB -0.458 37.666 38.000 0.207 0.000 1.078 43 I HN 0.548 nan 8.210 nan 0.000 0.421 44 H N 1.832 120.959 119.070 0.096 0.000 2.321 44 H HA -0.187 4.369 4.556 -0.001 0.000 0.300 44 H C 2.323 177.689 175.328 0.064 0.000 1.087 44 H CA 2.836 58.935 56.048 0.085 0.000 1.319 44 H CB -0.131 29.676 29.762 0.075 0.000 1.379 44 H HN 0.149 nan 8.280 nan 0.000 0.501 45 K N 1.132 121.570 120.400 0.063 0.000 2.032 45 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 45 K C 2.412 178.988 176.600 -0.040 0.000 1.048 45 K CA 1.820 58.105 56.287 -0.003 0.000 0.927 45 K CB -1.216 31.316 32.500 0.052 0.000 0.712 45 K HN 0.521 nan 8.250 nan 0.000 0.441 46 I N 0.448 121.012 120.570 -0.010 0.000 2.179 46 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 46 I C 2.589 178.681 176.117 -0.042 0.000 1.088 46 I CA 1.306 62.593 61.300 -0.022 0.000 1.357 46 I CB -0.245 37.746 38.000 -0.015 0.000 1.051 46 I HN 0.218 nan 8.210 nan 0.000 0.409 47 L N 0.933 122.129 121.223 -0.045 0.000 2.131 47 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 47 L C 3.109 179.926 176.870 -0.088 0.000 1.092 47 L CA 1.593 56.406 54.840 -0.045 0.000 0.759 47 L CB -0.931 41.134 42.059 0.010 0.000 0.903 47 L HN 0.268 nan 8.230 nan 0.000 0.435 48 K N 0.122 120.418 120.400 -0.173 0.000 2.007 48 K HA 0.090 4.409 4.320 -0.001 0.000 0.206 48 K C 1.711 178.267 176.600 -0.074 0.000 1.047 48 K CA 1.551 57.740 56.287 -0.164 0.000 0.937 48 K CB -0.867 31.491 32.500 -0.236 0.000 0.718 48 K HN 0.508 nan 8.250 nan 0.000 0.438 49 G N -3.168 105.598 108.800 -0.058 0.000 2.273 49 G HA2 0.015 3.975 3.960 -0.001 0.000 0.162 49 G HA3 0.015 3.975 3.960 -0.001 0.000 0.162 49 G C 0.953 175.841 174.900 -0.020 0.000 1.006 49 G CA 0.948 46.030 45.100 -0.029 0.000 0.704 49 G HN 1.115 nan 8.290 nan 0.000 0.487 50 N N 0.214 118.900 118.700 -0.023 0.000 2.571 50 N HA 0.403 5.142 4.740 -0.001 0.000 0.189 50 N C 0.409 175.918 175.510 -0.003 0.000 1.154 50 N CA 1.384 54.430 53.050 -0.007 0.000 0.907 50 N CB 0.069 38.557 38.487 0.002 0.000 0.977 50 N HN 0.593 nan 8.380 nan 0.000 0.449 51 D N -1.490 118.905 120.400 -0.008 0.000 2.990 51 D HA 0.200 4.840 4.640 -0.001 0.000 0.227 51 D C -0.843 175.451 176.300 -0.009 0.000 1.249 51 D CA -0.521 53.476 54.000 -0.005 0.000 0.891 51 D CB 1.590 42.391 40.800 0.000 0.000 1.647 51 D HN 0.155 nan 8.370 nan 0.000 0.530 52 D N 2.119 122.514 120.400 -0.007 0.000 2.340 52 D HA 0.053 4.693 4.640 -0.001 0.000 0.217 52 D C 0.222 176.515 176.300 -0.011 0.000 1.081 52 D CA -0.132 53.864 54.000 -0.008 0.000 0.842 52 D CB 0.129 40.926 40.800 -0.005 0.000 0.934 52 D HN 0.166 nan 8.370 nan 0.000 0.511 53 R N -0.174 120.319 120.500 -0.013 0.000 2.707 53 R HA 0.385 4.725 4.340 -0.001 0.000 0.270 53 R C -0.364 175.920 176.300 -0.028 0.000 1.083 53 R CA -0.750 55.340 56.100 -0.018 0.000 1.182 53 R CB 0.773 31.063 30.300 -0.016 0.000 1.084 53 R HN 0.111 nan 8.270 nan 0.000 0.528 54 L N 2.375 123.577 121.223 -0.036 0.000 2.295 54 L HA 0.286 4.625 4.340 -0.001 0.000 0.285 54 L C -1.105 175.717 176.870 -0.081 0.000 1.035 54 L CA -0.676 54.132 54.840 -0.053 0.000 0.806 54 L CB 1.371 43.404 42.059 -0.043 0.000 1.214 54 L HN 0.384 nan 8.230 nan 0.000 0.426 55 L N 6.547 127.701 121.223 -0.114 0.000 2.313 55 L HA 0.450 4.789 4.340 -0.001 0.000 0.282 55 L C -0.947 175.796 176.870 -0.212 0.000 1.092 55 L CA 0.269 55.012 54.840 -0.161 0.000 0.831 55 L CB 0.899 42.833 42.059 -0.208 0.000 1.159 55 L HN 0.394 nan 8.230 nan 0.000 0.442 56 V N 6.605 126.399 119.914 -0.200 0.000 2.326 56 V HA 0.321 4.441 4.120 -0.001 0.000 0.281 56 V C -0.190 175.760 176.094 -0.241 0.000 1.015 56 V CA -0.671 61.495 62.300 -0.224 0.000 0.823 56 V CB 1.454 33.179 31.823 -0.163 0.000 1.009 56 V HN 0.522 nan 8.190 nan 0.000 0.436 57 V N 7.182 126.900 119.914 -0.328 0.000 2.334 57 V HA 0.509 4.629 4.120 -0.001 0.000 0.267 57 V C -0.151 175.816 176.094 -0.211 0.000 1.040 57 V CA -0.131 61.983 62.300 -0.310 0.000 0.866 57 V CB 1.148 32.652 31.823 -0.532 0.000 1.019 57 V HN 0.753 nan 8.190 nan 0.000 0.468 58 I N 3.988 124.487 120.570 -0.118 0.000 2.722 58 I HA 0.929 5.099 4.170 -0.001 0.000 0.295 58 I C 0.028 176.143 176.117 -0.003 0.000 1.161 58 I CA 0.135 61.387 61.300 -0.080 0.000 1.032 58 I CB 2.153 40.116 38.000 -0.061 0.000 1.244 58 I HN 0.741 nan 8.210 nan 0.000 0.421 59 G N 5.273 114.008 108.800 -0.108 0.000 2.343 59 G HA2 0.192 4.152 3.960 -0.001 0.000 0.289 59 G HA3 0.192 4.152 3.960 -0.001 0.000 0.289 59 G C -3.373 171.237 174.900 -0.483 0.000 1.295 59 G CA -0.862 44.025 45.100 -0.355 0.000 0.869 59 G HN 0.376 nan 8.290 nan 0.000 0.522 60 P HA 0.182 nan 4.420 nan 0.000 0.266 60 P C 1.265 178.363 177.300 -0.338 0.000 1.193 60 P CA 0.039 62.810 63.100 -0.549 0.000 0.770 60 P CB 0.945 32.220 31.700 -0.709 0.000 0.836 61 C N 2.172 121.357 119.300 -0.192 0.000 2.413 61 C HA -0.030 4.429 4.460 -0.001 0.000 0.277 61 C C 0.881 175.814 174.990 -0.095 0.000 1.265 61 C CA 1.671 60.600 59.018 -0.149 0.000 1.752 61 C CB -1.440 26.286 27.740 -0.024 0.000 1.998 61 C HN 0.742 nan 8.230 nan 0.000 0.489 62 S N -0.174 115.536 115.700 0.016 0.000 2.537 62 S HA 0.630 5.099 4.470 -0.001 0.000 0.270 62 S C -1.183 173.524 174.600 0.179 0.000 1.142 62 S CA -0.804 57.483 58.200 0.145 0.000 0.870 62 S CB 0.877 64.285 63.200 0.347 0.000 1.112 62 S HN 0.165 nan 8.310 nan 0.000 0.466 63 I N 4.372 125.031 120.570 0.148 0.000 2.395 63 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 63 I C 1.242 177.594 176.117 0.393 0.000 1.023 63 I CA -0.132 61.250 61.300 0.138 0.000 1.350 63 I CB 0.613 38.627 38.000 0.024 0.000 1.409 63 I HN 1.098 nan 8.210 nan 0.000 0.507 64 H N 2.738 121.946 119.070 0.230 0.000 3.540 64 H HA 0.289 4.844 4.556 -0.001 0.000 0.259 64 H C -0.899 174.498 175.328 0.114 0.000 1.197 64 H CA -0.246 55.938 56.048 0.227 0.000 1.136 64 H CB 1.165 30.920 29.762 -0.012 0.000 1.605 64 H HN 0.511 nan 8.280 nan 0.000 0.657 65 D N 1.320 121.520 120.400 -0.333 0.000 2.470 65 D HA 0.261 4.900 4.640 -0.001 0.000 0.233 65 D C -2.244 173.988 176.300 -0.112 0.000 1.372 65 D CA -1.761 52.093 54.000 -0.243 0.000 0.994 65 D CB 2.351 42.886 40.800 -0.443 0.000 1.377 65 D HN -0.138 nan 8.370 nan 0.000 0.586 66 P HA -0.129 nan 4.420 nan 0.000 0.218 66 P C 1.469 178.782 177.300 0.023 0.000 1.148 66 P CA 0.511 63.623 63.100 0.020 0.000 0.822 66 P CB 0.449 32.166 31.700 0.029 0.000 0.784 67 V N 0.293 120.228 119.914 0.036 0.000 2.270 67 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 67 V C 2.466 178.632 176.094 0.120 0.000 1.043 67 V CA 2.351 64.707 62.300 0.094 0.000 1.014 67 V CB -1.705 30.211 31.823 0.156 0.000 0.645 67 V HN 0.104 nan 8.190 nan 0.000 0.447 68 A N -0.194 122.640 122.820 0.023 0.000 1.969 68 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 68 A C 2.376 179.964 177.584 0.006 0.000 1.169 68 A CA 1.904 53.864 52.037 -0.129 0.000 0.635 68 A CB -0.692 17.953 19.000 -0.591 0.000 0.810 68 A HN 0.572 nan 8.150 nan 0.000 0.445 69 A N -0.357 122.456 122.820 -0.011 0.000 1.930 69 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 69 A C 2.089 179.710 177.584 0.062 0.000 1.175 69 A CA 2.003 54.040 52.037 0.002 0.000 0.627 69 A CB -0.353 18.632 19.000 -0.025 0.000 0.815 69 A HN 0.472 nan 8.150 nan 0.000 0.443 70 K N -0.405 120.026 120.400 0.052 0.000 2.057 70 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 70 K C 2.085 178.708 176.600 0.038 0.000 1.050 70 K CA 1.548 57.862 56.287 0.045 0.000 0.935 70 K CB -0.100 32.423 32.500 0.038 0.000 0.715 70 K HN 0.686 nan 8.250 nan 0.000 0.439 71 E N -0.630 119.606 120.200 0.059 0.000 2.047 71 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 71 E C 1.865 178.430 176.600 -0.058 0.000 0.987 71 E CA 1.109 57.521 56.400 0.019 0.000 0.799 71 E CB -0.207 29.555 29.700 0.103 0.000 0.752 71 E HN 0.378 nan 8.360 nan 0.000 0.449 72 Y N 0.712 120.946 120.300 -0.109 0.000 2.165 72 Y HA -0.249 4.301 4.550 -0.001 0.000 0.286 72 Y C 2.107 177.932 175.900 -0.124 0.000 1.155 72 Y CA 1.945 59.955 58.100 -0.151 0.000 1.164 72 Y CB -0.455 37.952 38.460 -0.088 0.000 0.978 72 Y HN 0.184 nan 8.280 nan 0.000 0.513 73 A N -0.731 122.137 122.820 0.078 0.000 1.877 73 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 73 A C 2.222 179.766 177.584 -0.068 0.000 1.186 73 A CA 2.339 54.398 52.037 0.036 0.000 0.620 73 A CB -1.373 17.664 19.000 0.061 0.000 0.822 73 A HN 0.504 nan 8.150 nan 0.000 0.443 74 T N -0.174 114.326 114.554 -0.089 0.000 2.720 74 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 74 T C 2.026 176.624 174.700 -0.171 0.000 1.037 74 T CA 1.657 63.695 62.100 -0.104 0.000 1.144 74 T CB -0.250 68.562 68.868 -0.094 0.000 0.864 74 T HN 0.534 nan 8.240 nan 0.000 0.444 75 R N 0.320 120.614 120.500 -0.343 0.000 2.090 75 R HA 0.167 4.507 4.340 -0.001 0.000 0.228 75 R C 2.484 178.668 176.300 -0.193 0.000 1.110 75 R CA 0.677 56.491 56.100 -0.476 0.000 0.973 75 R CB -0.430 29.086 30.300 -1.305 0.000 0.869 75 R HN 0.309 nan 8.270 nan 0.000 0.440 76 L N 0.942 122.040 121.223 -0.207 0.000 2.093 76 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 76 L C 2.260 179.145 176.870 0.025 0.000 1.085 76 L CA 0.863 55.711 54.840 0.013 0.000 0.755 76 L CB -0.193 41.823 42.059 -0.071 0.000 0.904 76 L HN 0.206 nan 8.230 nan 0.000 0.435 77 L N 0.288 121.503 121.223 -0.013 0.000 2.042 77 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 77 L C 2.621 179.499 176.870 0.013 0.000 1.076 77 L CA 2.116 56.958 54.840 0.004 0.000 0.749 77 L CB -0.754 41.302 42.059 -0.005 0.000 0.893 77 L HN 0.192 nan 8.230 nan 0.000 0.432 78 A N -0.786 122.040 122.820 0.010 0.000 1.883 78 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 78 A C 2.162 179.771 177.584 0.042 0.000 1.186 78 A CA 2.045 54.096 52.037 0.023 0.000 0.624 78 A CB -0.906 18.107 19.000 0.022 0.000 0.822 78 A HN 0.429 nan 8.150 nan 0.000 0.444 79 L N -0.343 120.922 121.223 0.070 0.000 2.056 79 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 79 L C 2.548 179.433 176.870 0.024 0.000 1.078 79 L CA 2.108 56.982 54.840 0.057 0.000 0.749 79 L CB -0.949 41.156 42.059 0.076 0.000 0.901 79 L HN 0.551 nan 8.230 nan 0.000 0.433 80 R N -0.574 119.941 120.500 0.024 0.000 2.091 80 R HA -0.180 4.160 4.340 -0.001 0.000 0.238 80 R C 2.031 178.337 176.300 0.010 0.000 1.136 80 R CA 1.445 57.552 56.100 0.012 0.000 0.959 80 R CB -0.006 30.304 30.300 0.017 0.000 0.856 80 R HN 0.281 nan 8.270 nan 0.000 0.437 81 E N 0.443 120.651 120.200 0.013 0.000 2.107 81 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 81 E C 1.705 178.309 176.600 0.007 0.000 0.982 81 E CA 1.008 57.414 56.400 0.010 0.000 0.809 81 E CB -0.075 29.632 29.700 0.011 0.000 0.756 81 E HN 0.515 nan 8.360 nan 0.000 0.459 82 E N 0.281 120.487 120.200 0.010 0.000 2.150 82 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 82 E C 1.274 177.875 176.600 0.002 0.000 0.985 82 E CA 0.553 56.957 56.400 0.008 0.000 0.814 82 E CB 0.182 29.890 29.700 0.013 0.000 0.752 82 E HN 0.163 nan 8.360 nan 0.000 0.466 83 L N 0.897 122.119 121.223 -0.002 0.000 2.910 83 L HA 0.187 4.526 4.340 -0.001 0.000 0.252 83 L C 1.763 178.628 176.870 -0.009 0.000 1.195 83 L CA -0.189 54.646 54.840 -0.008 0.000 1.003 83 L CB 0.211 42.260 42.059 -0.016 0.000 1.328 83 L HN 0.019 nan 8.230 nan 0.000 0.540 84 K N -0.983 119.414 120.400 -0.006 0.000 2.360 84 K HA -0.162 4.158 4.320 -0.001 0.000 0.201 84 K C 0.564 177.159 176.600 -0.008 0.000 1.046 84 K CA 1.317 57.601 56.287 -0.006 0.000 0.940 84 K CB -0.010 32.488 32.500 -0.003 0.000 0.748 84 K HN 0.154 nan 8.250 nan 0.000 0.465 85 D N 0.898 121.293 120.400 -0.008 0.000 2.347 85 D HA -0.037 4.603 4.640 -0.001 0.000 0.213 85 D C 0.772 177.067 176.300 -0.009 0.000 0.985 85 D CA 0.828 54.824 54.000 -0.007 0.000 0.879 85 D CB 0.433 41.229 40.800 -0.006 0.000 0.919 85 D HN 0.403 nan 8.370 nan 0.000 0.526 86 E N -1.023 119.170 120.200 -0.011 0.000 2.467 86 E HA 0.284 4.633 4.350 -0.001 0.000 0.213 86 E C 0.036 176.625 176.600 -0.019 0.000 0.823 86 E CA 0.133 56.525 56.400 -0.013 0.000 1.233 86 E CB 1.153 30.845 29.700 -0.013 0.000 1.233 86 E HN 0.072 nan 8.360 nan 0.000 0.585 87 L N 0.533 121.742 121.223 -0.023 0.000 2.370 87 L HA 0.579 4.918 4.340 -0.001 0.000 0.266 87 L C -0.593 176.259 176.870 -0.030 0.000 1.002 87 L CA -1.146 53.674 54.840 -0.033 0.000 0.818 87 L CB 2.086 44.120 42.059 -0.042 0.000 1.325 87 L HN -0.198 nan 8.230 nan 0.000 0.418 88 E N 2.634 122.810 120.200 -0.040 0.000 2.103 88 E HA 0.419 4.769 4.350 -0.001 0.000 0.254 88 E C -1.087 175.483 176.600 -0.050 0.000 0.940 88 E CA -0.145 56.236 56.400 -0.031 0.000 0.771 88 E CB 0.523 30.206 29.700 -0.028 0.000 1.153 88 E HN 0.400 nan 8.360 nan 0.000 0.428 89 I N 4.546 125.096 120.570 -0.034 0.000 2.337 89 I HA 0.226 4.395 4.170 -0.001 0.000 0.291 89 I C -0.600 175.504 176.117 -0.021 0.000 1.046 89 I CA -0.708 60.569 61.300 -0.039 0.000 1.324 89 I CB 1.085 39.073 38.000 -0.020 0.000 1.409 89 I HN 0.228 nan 8.210 nan 0.000 0.494 90 V N 7.477 127.363 119.914 -0.047 0.000 2.495 90 V HA 0.342 4.462 4.120 -0.001 0.000 0.298 90 V C 0.082 176.178 176.094 0.003 0.000 1.031 90 V CA -0.724 61.567 62.300 -0.016 0.000 0.871 90 V CB 1.813 33.609 31.823 -0.046 0.000 0.988 90 V HN 0.700 nan 8.190 nan 0.000 0.432 91 M N 4.652 124.284 119.600 0.052 0.000 2.200 91 M HA 0.401 4.880 4.480 -0.001 0.000 0.355 91 M C 0.274 176.607 176.300 0.054 0.000 1.283 91 M CA -0.240 55.107 55.300 0.078 0.000 1.124 91 M CB 0.391 33.060 32.600 0.115 0.000 1.625 91 M HN 0.582 nan 8.290 nan 0.000 0.463 92 R N 3.559 124.065 120.500 0.011 0.000 2.351 92 R HA 0.260 4.599 4.340 -0.001 0.000 0.318 92 R C -1.017 175.270 176.300 -0.023 0.000 1.055 92 R CA -0.126 55.998 56.100 0.041 0.000 0.968 92 R CB 0.277 30.456 30.300 -0.202 0.000 0.974 92 R HN 0.544 nan 8.270 nan 0.000 0.439 93 V N 5.565 125.499 119.914 0.034 0.000 2.320 93 V HA 0.138 4.258 4.120 -0.001 0.000 0.257 93 V C -1.071 174.759 176.094 -0.439 0.000 0.996 93 V CA -0.780 61.349 62.300 -0.285 0.000 0.928 93 V CB -0.071 31.559 31.823 -0.321 0.000 1.169 93 V HN 0.594 nan 8.190 nan 0.000 0.475 94 Y N 1.896 121.895 120.300 -0.502 0.000 2.404 94 Y HA 0.437 4.986 4.550 -0.001 0.000 0.344 94 Y C 0.821 176.480 175.900 -0.403 0.000 0.995 94 Y CA -1.010 56.859 58.100 -0.385 0.000 1.201 94 Y CB 0.707 39.061 38.460 -0.176 0.000 1.151 94 Y HN 0.470 nan 8.280 nan 0.000 0.517 95 F N 0.475 120.385 119.950 -0.067 0.000 2.731 95 F HA 0.133 4.660 4.527 -0.001 0.000 0.298 95 F C 0.429 176.110 175.800 -0.198 0.000 1.106 95 F CA -0.131 57.795 58.000 -0.123 0.000 1.329 95 F CB 0.628 39.535 39.000 -0.155 0.000 1.100 95 F HN 0.365 nan 8.300 nan 0.000 0.592 96 E N 0.843 121.020 120.200 -0.039 0.000 2.256 96 E HA 0.424 4.774 4.350 -0.001 0.000 0.268 96 E C -1.139 175.418 176.600 -0.072 0.000 0.877 96 E CA -1.116 55.218 56.400 -0.110 0.000 0.757 96 E CB 2.115 31.746 29.700 -0.114 0.000 1.183 96 E HN -0.185 nan 8.360 nan 0.000 0.418 97 K N 2.920 123.258 120.400 -0.105 0.000 2.413 97 K HA 0.408 4.728 4.320 -0.001 0.000 0.257 97 K C -2.550 174.034 176.600 -0.026 0.000 0.946 97 K CA -2.393 53.877 56.287 -0.030 0.000 0.823 97 K CB 1.972 34.457 32.500 -0.024 0.000 1.109 97 K HN 0.481 nan 8.250 nan 0.000 0.427 98 P HA 0.298 nan 4.420 nan 0.000 0.286 98 P C -0.438 176.869 177.300 0.012 0.000 1.269 98 P CA -0.575 62.519 63.100 -0.010 0.000 0.787 98 P CB 1.030 32.715 31.700 -0.025 0.000 0.920 99 R N 1.542 122.050 120.500 0.014 0.000 2.540 99 R HA 0.272 4.612 4.340 -0.001 0.000 0.287 99 R C 1.698 178.013 176.300 0.026 0.000 0.980 99 R CA -0.286 55.834 56.100 0.034 0.000 0.966 99 R CB 0.826 31.154 30.300 0.046 0.000 1.106 99 R HN 0.524 nan 8.270 nan 0.000 0.480 100 T N -2.333 112.241 114.554 0.034 0.000 2.833 100 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 100 T C 1.316 176.030 174.700 0.024 0.000 1.054 100 T CA 2.018 64.135 62.100 0.027 0.000 1.135 100 T CB 0.011 68.899 68.868 0.033 0.000 0.869 100 T HN 0.715 nan 8.240 nan 0.000 0.466 101 T N -0.440 114.132 114.554 0.030 0.000 3.384 101 T HA 0.482 4.831 4.350 -0.001 0.000 0.151 101 T C 0.334 175.054 174.700 0.034 0.000 0.896 101 T CA 0.188 62.305 62.100 0.028 0.000 0.896 101 T CB 0.206 69.092 68.868 0.030 0.000 1.319 101 T HN 0.593 nan 8.240 nan 0.000 0.293 102 V N -0.538 119.404 119.914 0.046 0.000 3.046 102 V HA 0.983 5.103 4.120 -0.001 0.000 0.316 102 V C 0.154 176.298 176.094 0.083 0.000 1.104 102 V CA -0.142 62.194 62.300 0.061 0.000 1.006 102 V CB 0.801 32.661 31.823 0.061 0.000 1.058 102 V HN 1.672 nan 8.190 nan 0.000 0.440 103 G N -0.382 108.487 108.800 0.114 0.000 2.361 103 G HA2 0.228 4.188 3.960 -0.001 0.000 0.305 103 G HA3 0.228 4.188 3.960 -0.001 0.000 0.305 103 G C -1.756 173.281 174.900 0.227 0.000 1.367 103 G CA -0.419 44.776 45.100 0.158 0.000 0.951 103 G HN 1.747 nan 8.290 nan 0.000 0.615 104 W N 1.589 122.921 121.300 0.054 0.000 2.347 104 W HA 0.482 5.141 4.660 -0.001 0.000 0.333 104 W C 1.167 177.730 176.519 0.073 0.000 1.383 104 W CA 0.211 57.593 57.345 0.063 0.000 1.283 104 W CB 0.627 30.102 29.460 0.024 0.000 1.253 104 W HN 0.489 nan 8.180 nan 0.000 0.563 105 K N 4.955 125.175 120.400 -0.300 0.000 2.404 105 K HA 0.357 4.676 4.320 -0.001 0.000 0.194 105 K C 0.668 176.862 176.600 -0.676 0.000 1.023 105 K CA 0.573 56.649 56.287 -0.352 0.000 1.094 105 K CB 0.002 32.395 32.500 -0.177 0.000 0.841 105 K HN 0.716 nan 8.250 nan 0.000 0.523 106 G N 0.506 108.338 108.800 -1.614 0.000 2.371 106 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.663 106 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.663 106 G C -0.139 174.091 174.900 -1.117 0.000 1.311 106 G CA -0.661 43.539 45.100 -1.501 0.000 0.985 106 G HN 0.078 nan 8.290 nan 0.000 0.566 107 L N 0.144 121.171 121.223 -0.326 0.000 2.141 107 L HA 0.208 4.547 4.340 -0.001 0.000 0.209 107 L C 2.699 179.530 176.870 -0.066 0.000 1.094 107 L CA 1.606 56.501 54.840 0.091 0.000 0.763 107 L CB -0.360 41.878 42.059 0.298 0.000 0.908 107 L HN 0.635 nan 8.230 nan 0.000 0.437 108 I N -0.101 120.381 120.570 -0.148 0.000 2.202 108 I HA -0.291 3.879 4.170 -0.001 0.000 0.242 108 I C 2.341 178.368 176.117 -0.150 0.000 1.091 108 I CA 1.461 62.642 61.300 -0.198 0.000 1.368 108 I CB -0.552 37.311 38.000 -0.229 0.000 1.058 108 I HN 0.422 nan 8.210 nan 0.000 0.410 109 N N 0.275 118.887 118.700 -0.147 0.000 2.244 109 N HA -0.172 4.568 4.740 -0.001 0.000 0.183 109 N C 0.074 175.651 175.510 0.112 0.000 1.016 109 N CA 1.355 54.377 53.050 -0.046 0.000 0.866 109 N CB 0.297 38.730 38.487 -0.090 0.000 0.980 109 N HN 0.230 nan 8.380 nan 0.000 0.430 110 D N -0.942 119.474 120.400 0.026 0.000 2.934 110 D HA 0.181 4.820 4.640 -0.001 0.000 0.249 110 D C -1.968 174.435 176.300 0.172 0.000 1.293 110 D CA -1.151 52.902 54.000 0.088 0.000 0.812 110 D CB 1.000 41.874 40.800 0.123 0.000 1.439 110 D HN 0.035 nan 8.370 nan 0.000 0.555 111 P HA -0.189 nan 4.420 nan 0.000 0.216 111 P C 0.803 178.069 177.300 -0.057 0.000 1.150 111 P CA 1.182 64.239 63.100 -0.072 0.000 0.843 111 P CB 0.110 31.619 31.700 -0.318 0.000 0.787 112 H N -0.993 118.142 119.070 0.109 0.000 2.547 112 H HA 0.256 4.812 4.556 -0.001 0.000 0.266 112 H C 1.241 176.575 175.328 0.010 0.000 0.988 112 H CA 0.218 56.294 56.048 0.046 0.000 1.147 112 H CB -0.823 28.942 29.762 0.005 0.000 1.365 112 H HN 0.153 nan 8.280 nan 0.000 0.589 113 M N 1.091 120.763 119.600 0.121 0.000 2.545 113 M HA -0.226 4.254 4.480 -0.001 0.000 0.192 113 M C -0.436 175.820 176.300 -0.073 0.000 0.512 113 M CA 1.270 56.544 55.300 -0.043 0.000 0.508 113 M CB -0.968 31.448 32.600 -0.308 0.000 1.844 113 M HN 0.338 nan 8.290 nan 0.000 0.756 114 D N -1.802 118.572 120.400 -0.044 0.000 2.599 114 D HA 0.174 4.813 4.640 -0.001 0.000 0.249 114 D C 0.069 176.263 176.300 -0.176 0.000 1.313 114 D CA -0.263 53.689 54.000 -0.081 0.000 0.815 114 D CB -0.040 40.738 40.800 -0.037 0.000 1.077 114 D HN 0.390 nan 8.370 nan 0.000 0.492 115 N N 0.461 118.947 118.700 -0.356 0.000 2.725 115 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 115 N C 0.661 175.676 175.510 -0.825 0.000 1.103 115 N CA 1.117 53.645 53.050 -0.870 0.000 0.707 115 N CB -1.689 36.572 38.487 -0.375 0.000 1.043 115 N HN 0.518 nan 8.380 nan 0.000 0.553 116 S N -1.269 114.144 115.700 -0.479 0.000 2.524 116 S HA 0.150 4.620 4.470 -0.001 0.000 0.216 116 S C 0.640 175.223 174.600 -0.029 0.000 0.987 116 S CA -0.217 57.898 58.200 -0.142 0.000 0.909 116 S CB -0.372 62.843 63.200 0.025 0.000 0.781 116 S HN 0.332 nan 8.310 nan 0.000 0.521 117 F N 1.917 121.911 119.950 0.073 0.000 2.829 117 F HA -0.155 4.371 4.527 -0.001 0.000 0.237 117 F C 0.308 176.114 175.800 0.010 0.000 1.017 117 F CA 0.081 58.097 58.000 0.027 0.000 0.882 117 F CB -1.757 37.252 39.000 0.015 0.000 0.795 117 F HN 0.268 nan 8.300 nan 0.000 0.848 118 Q N 1.269 121.127 119.800 0.098 0.000 3.181 118 Q HA 0.254 4.594 4.340 -0.001 0.000 0.293 118 Q C 1.615 177.613 176.000 -0.004 0.000 1.406 118 Q CA 0.047 55.892 55.803 0.070 0.000 1.026 118 Q CB -0.031 28.780 28.738 0.121 0.000 1.630 118 Q HN 0.711 nan 8.270 nan 0.000 0.553 119 I N 0.050 120.629 120.570 0.014 0.000 2.248 119 I HA -0.361 3.809 4.170 -0.001 0.000 0.248 119 I C 1.709 177.771 176.117 -0.092 0.000 1.107 119 I CA 0.871 62.139 61.300 -0.054 0.000 1.373 119 I CB -0.067 37.900 38.000 -0.054 0.000 1.055 119 I HN 0.394 nan 8.210 nan 0.000 0.418 120 N N 0.817 119.490 118.700 -0.045 0.000 2.120 120 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 120 N C 1.408 176.902 175.510 -0.027 0.000 1.024 120 N CA 1.469 54.497 53.050 -0.037 0.000 0.852 120 N CB -0.354 38.137 38.487 0.007 0.000 1.003 120 N HN 0.374 nan 8.380 nan 0.000 0.424 121 D N 0.201 120.594 120.400 -0.011 0.000 2.144 121 D HA -0.046 4.594 4.640 -0.001 0.000 0.200 121 D C 1.975 178.229 176.300 -0.078 0.000 0.978 121 D CA 0.917 54.916 54.000 -0.002 0.000 0.833 121 D CB -0.643 40.183 40.800 0.043 0.000 0.961 121 D HN 0.277 nan 8.370 nan 0.000 0.470 122 G N 1.112 109.831 108.800 -0.135 0.000 2.491 122 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 122 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 122 G C 1.779 176.528 174.900 -0.251 0.000 1.180 122 G CA 0.495 45.481 45.100 -0.189 0.000 0.774 122 G HN 0.259 nan 8.290 nan 0.000 0.562 123 L N -0.258 120.821 121.223 -0.240 0.000 2.083 123 L HA -0.066 4.274 4.340 -0.001 0.000 0.209 123 L C 3.219 179.993 176.870 -0.160 0.000 1.083 123 L CA 1.085 55.761 54.840 -0.273 0.000 0.752 123 L CB -0.340 41.522 42.059 -0.327 0.000 0.899 123 L HN 0.168 nan 8.230 nan 0.000 0.433 124 R N 0.085 120.558 120.500 -0.046 0.000 2.073 124 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 124 R C 2.305 178.543 176.300 -0.103 0.000 1.134 124 R CA 1.406 57.572 56.100 0.110 0.000 0.952 124 R CB -0.441 29.975 30.300 0.193 0.000 0.850 124 R HN 0.306 nan 8.270 nan 0.000 0.433 125 I N 0.741 121.230 120.570 -0.136 0.000 2.226 125 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 125 I C 2.665 178.594 176.117 -0.314 0.000 1.100 125 I CA 1.265 62.458 61.300 -0.180 0.000 1.374 125 I CB -0.419 37.516 38.000 -0.109 0.000 1.057 125 I HN 0.208 nan 8.210 nan 0.000 0.413 126 A N 0.750 123.271 122.820 -0.498 0.000 1.858 126 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 126 A C 2.440 179.661 177.584 -0.607 0.000 1.190 126 A CA 1.909 53.348 52.037 -0.996 0.000 0.617 126 A CB -0.678 17.424 19.000 -1.496 0.000 0.827 126 A HN 0.331 nan 8.150 nan 0.000 0.443 127 R N -0.615 119.632 120.500 -0.421 0.000 2.073 127 R HA -0.148 4.192 4.340 -0.001 0.000 0.234 127 R C 2.348 178.397 176.300 -0.419 0.000 1.134 127 R CA 1.681 57.617 56.100 -0.273 0.000 0.952 127 R CB -0.211 30.034 30.300 -0.092 0.000 0.850 127 R HN 0.342 nan 8.270 nan 0.000 0.433 128 K N 0.846 120.782 120.400 -0.772 0.000 2.044 128 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 128 K C 2.029 178.424 176.600 -0.341 0.000 1.049 128 K CA 1.488 57.250 56.287 -0.876 0.000 0.927 128 K CB -0.482 31.470 32.500 -0.914 0.000 0.713 128 K HN 0.205 nan 8.250 nan 0.000 0.443 129 L N 1.296 122.401 121.223 -0.197 0.000 1.994 129 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 129 L C 2.400 179.294 176.870 0.039 0.000 1.071 129 L CA 1.416 56.243 54.840 -0.022 0.000 0.745 129 L CB -0.942 41.181 42.059 0.107 0.000 0.892 129 L HN 0.186 nan 8.230 nan 0.000 0.431 130 L N -0.860 120.422 121.223 0.099 0.000 2.043 130 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 130 L C 2.374 179.270 176.870 0.042 0.000 1.075 130 L CA 1.973 56.887 54.840 0.124 0.000 0.752 130 L CB -0.971 41.194 42.059 0.177 0.000 0.891 130 L HN 0.443 nan 8.230 nan 0.000 0.432 131 L N -0.657 120.555 121.223 -0.018 0.000 2.017 131 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 131 L C 2.105 178.976 176.870 0.000 0.000 1.073 131 L CA 1.948 56.781 54.840 -0.012 0.000 0.745 131 L CB -1.059 40.975 42.059 -0.041 0.000 0.894 131 L HN 0.309 nan 8.230 nan 0.000 0.432 132 D N -0.227 120.163 120.400 -0.017 0.000 2.117 132 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 132 D C 2.349 178.660 176.300 0.018 0.000 0.987 132 D CA 1.936 55.936 54.000 0.000 0.000 0.829 132 D CB -0.146 40.649 40.800 -0.008 0.000 0.961 132 D HN 0.454 nan 8.370 nan 0.000 0.460 133 I N 1.096 121.683 120.570 0.027 0.000 2.179 133 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 133 I C 2.179 178.319 176.117 0.039 0.000 1.088 133 I CA 0.794 62.116 61.300 0.036 0.000 1.357 133 I CB -0.256 37.772 38.000 0.046 0.000 1.051 133 I HN -0.010 nan 8.210 nan 0.000 0.409 134 N N 0.718 119.442 118.700 0.041 0.000 2.142 134 N HA -0.224 4.516 4.740 -0.001 0.000 0.186 134 N C 1.514 177.046 175.510 0.037 0.000 1.023 134 N CA 1.741 54.816 53.050 0.043 0.000 0.852 134 N CB -0.331 38.182 38.487 0.044 0.000 0.998 134 N HN 0.372 nan 8.380 nan 0.000 0.424 135 D N 0.523 120.942 120.400 0.032 0.000 2.182 135 D HA -0.102 4.538 4.640 -0.001 0.000 0.201 135 D C 1.880 178.198 176.300 0.030 0.000 0.986 135 D CA 1.252 55.270 54.000 0.030 0.000 0.847 135 D CB -0.018 40.799 40.800 0.027 0.000 0.942 135 D HN 0.210 nan 8.370 nan 0.000 0.467 136 S N -1.664 114.052 115.700 0.028 0.000 2.522 136 S HA 0.180 4.649 4.470 -0.001 0.000 0.227 136 S C 1.793 176.411 174.600 0.030 0.000 0.986 136 S CA 0.779 58.994 58.200 0.025 0.000 0.929 136 S CB 0.166 63.377 63.200 0.020 0.000 0.769 136 S HN 0.487 nan 8.310 nan 0.000 0.529 137 G N 0.039 108.862 108.800 0.038 0.000 2.179 137 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.220 137 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.220 137 G C -0.315 174.614 174.900 0.048 0.000 0.990 137 G CA 0.002 45.130 45.100 0.047 0.000 0.646 137 G HN 0.679 nan 8.290 nan 0.000 0.517 138 L N 2.312 123.562 121.223 0.044 0.000 2.264 138 L HA 0.733 5.072 4.340 -0.001 0.000 0.289 138 L C -2.118 174.786 176.870 0.056 0.000 1.044 138 L CA -2.434 52.434 54.840 0.048 0.000 0.807 138 L CB 0.988 43.074 42.059 0.044 0.000 1.192 138 L HN -0.110 nan 8.230 nan 0.000 0.425 139 P HA 0.386 nan 4.420 nan 0.000 0.274 139 P C -1.455 175.892 177.300 0.077 0.000 1.237 139 P CA -0.335 62.809 63.100 0.074 0.000 0.793 139 P CB 0.990 32.737 31.700 0.079 0.000 0.977 140 A N 1.191 124.068 122.820 0.094 0.000 2.401 140 A HA 0.816 5.135 4.320 -0.001 0.000 0.310 140 A C -1.033 176.641 177.584 0.151 0.000 1.075 140 A CA -0.597 51.496 52.037 0.093 0.000 0.746 140 A CB 1.441 20.478 19.000 0.061 0.000 1.277 140 A HN 0.512 nan 8.150 nan 0.000 0.425 141 A N 0.341 123.266 122.820 0.175 0.000 2.423 141 A HA 0.996 5.316 4.320 -0.001 0.000 0.304 141 A C 0.010 177.671 177.584 0.128 0.000 1.104 141 A CA -0.158 52.070 52.037 0.317 0.000 0.757 141 A CB 1.776 21.087 19.000 0.518 0.000 1.313 141 A HN 2.326 nan 8.150 nan 0.000 0.423 142 G N -0.424 108.319 108.800 -0.095 0.000 2.646 142 G HA2 0.515 4.475 3.960 -0.001 0.000 0.291 142 G HA3 0.515 4.475 3.960 -0.001 0.000 0.291 142 G C -1.467 172.888 174.900 -0.908 0.000 1.445 142 G CA -0.461 44.173 45.100 -0.776 0.000 0.814 142 G HN 0.880 nan 8.290 nan 0.000 0.495 143 E N -0.033 119.415 120.200 -1.252 0.000 2.227 143 E HA 0.481 4.830 4.350 -0.001 0.000 0.282 143 E C -1.110 175.232 176.600 -0.431 0.000 1.015 143 E CA -0.636 55.405 56.400 -0.598 0.000 0.823 143 E CB 0.685 30.168 29.700 -0.362 0.000 1.081 143 E HN 0.168 nan 8.360 nan 0.000 0.396 144 F N 5.681 125.477 119.950 -0.258 0.000 2.334 144 F HA 0.158 4.685 4.527 -0.001 0.000 0.365 144 F C 0.596 176.371 175.800 -0.041 0.000 1.124 144 F CA -0.456 57.452 58.000 -0.153 0.000 1.166 144 F CB 0.853 39.751 39.000 -0.171 0.000 1.355 144 F HN 0.561 nan 8.300 nan 0.000 0.532 145 L N 1.315 122.585 121.223 0.080 0.000 2.356 145 L HA 0.221 4.561 4.340 -0.001 0.000 0.193 145 L C 0.780 177.775 176.870 0.209 0.000 1.087 145 L CA 1.066 56.001 54.840 0.159 0.000 0.817 145 L CB -0.235 41.840 42.059 0.027 0.000 1.035 145 L HN 0.328 nan 8.230 nan 0.000 0.482 146 D N -0.023 120.414 120.400 0.062 0.000 2.382 146 D HA 0.010 4.650 4.640 -0.001 0.000 0.245 146 D C 1.023 177.326 176.300 0.005 0.000 1.120 146 D CA -0.191 53.822 54.000 0.021 0.000 0.890 146 D CB 1.287 42.076 40.800 -0.018 0.000 1.201 146 D HN 0.161 nan 8.370 nan 0.000 0.433 147 M N 3.550 123.133 119.600 -0.029 0.000 2.419 147 M HA -0.012 4.468 4.480 -0.001 0.000 0.264 147 M C 1.777 178.102 176.300 0.041 0.000 1.082 147 M CA 0.650 55.931 55.300 -0.031 0.000 1.119 147 M CB -0.199 32.367 32.600 -0.056 0.000 1.398 147 M HN 0.523 nan 8.290 nan 0.000 0.453 148 I N -0.342 120.261 120.570 0.054 0.000 2.731 148 I HA -0.134 4.035 4.170 -0.001 0.000 0.260 148 I C 2.293 178.528 176.117 0.196 0.000 1.138 148 I CA 1.102 62.468 61.300 0.109 0.000 1.461 148 I CB -0.330 37.726 38.000 0.094 0.000 1.128 148 I HN 0.278 nan 8.210 nan 0.000 0.438 149 T N -0.994 113.627 114.554 0.112 0.000 2.929 149 T HA -0.034 4.315 4.350 -0.001 0.000 0.271 149 T C -0.616 174.213 174.700 0.215 0.000 1.085 149 T CA 0.622 62.787 62.100 0.108 0.000 1.125 149 T CB -1.613 67.213 68.868 -0.070 0.000 0.874 149 T HN 0.139 nan 8.240 nan 0.000 0.494 150 P HA -0.079 nan 4.420 nan 0.000 0.216 150 P C 1.902 179.310 177.300 0.180 0.000 1.150 150 P CA 0.967 64.207 63.100 0.233 0.000 0.837 150 P CB -0.153 31.727 31.700 0.299 0.000 0.786 151 Q N -1.830 118.036 119.800 0.109 0.000 2.291 151 Q HA -0.150 4.190 4.340 -0.001 0.000 0.206 151 Q C 1.632 177.559 176.000 -0.122 0.000 0.976 151 Q CA 1.460 57.223 55.803 -0.066 0.000 0.875 151 Q CB -0.654 27.951 28.738 -0.221 0.000 0.927 151 Q HN 0.485 nan 8.270 nan 0.000 0.450 152 Y N -1.558 118.720 120.300 -0.037 0.000 2.517 152 Y HA -0.025 4.524 4.550 -0.001 0.000 0.281 152 Y C 1.492 177.370 175.900 -0.036 0.000 1.125 152 Y CA 0.384 58.455 58.100 -0.049 0.000 1.283 152 Y CB 0.502 38.923 38.460 -0.065 0.000 1.042 152 Y HN 0.003 nan 8.280 nan 0.000 0.547 153 L N -2.203 119.105 121.223 0.141 0.000 2.953 153 L HA 0.368 4.707 4.340 -0.001 0.000 0.258 153 L C 2.175 179.107 176.870 0.103 0.000 1.100 153 L CA 0.526 55.418 54.840 0.087 0.000 0.971 153 L CB -1.056 41.029 42.059 0.043 0.000 1.474 153 L HN -0.020 nan 8.230 nan 0.000 0.540 154 A N 0.949 123.862 122.820 0.156 0.000 1.997 154 A HA -0.275 4.045 4.320 -0.001 0.000 0.221 154 A C 1.840 179.504 177.584 0.134 0.000 1.172 154 A CA 2.218 54.390 52.037 0.225 0.000 0.645 154 A CB -0.756 18.377 19.000 0.221 0.000 0.813 154 A HN 0.633 nan 8.150 nan 0.000 0.454 155 D N -0.197 120.249 120.400 0.077 0.000 2.310 155 D HA -0.097 4.542 4.640 -0.001 0.000 0.212 155 D C 1.348 177.682 176.300 0.057 0.000 0.965 155 D CA 0.850 54.879 54.000 0.048 0.000 0.879 155 D CB -0.347 40.464 40.800 0.019 0.000 0.921 155 D HN 0.533 nan 8.370 nan 0.000 0.510 156 L N -0.673 120.596 121.223 0.075 0.000 2.728 156 L HA 0.201 4.541 4.340 -0.001 0.000 0.238 156 L C 0.453 177.380 176.870 0.095 0.000 1.143 156 L CA -0.206 54.678 54.840 0.074 0.000 0.937 156 L CB 0.178 42.278 42.059 0.069 0.000 1.225 156 L HN -0.121 nan 8.230 nan 0.000 0.507 157 M N -0.627 119.048 119.600 0.125 0.000 2.209 157 M HA 0.236 4.715 4.480 -0.001 0.000 0.355 157 M C 0.901 177.303 176.300 0.169 0.000 1.171 157 M CA 0.150 55.547 55.300 0.162 0.000 1.069 157 M CB 1.380 34.131 32.600 0.251 0.000 1.622 157 M HN -0.171 nan 8.290 nan 0.000 0.459 158 S N 1.820 117.634 115.700 0.190 0.000 2.503 158 S HA 0.123 4.593 4.470 -0.001 0.000 0.215 158 S C -0.371 174.416 174.600 0.311 0.000 1.003 158 S CA -0.013 58.309 58.200 0.203 0.000 0.910 158 S CB 0.384 63.691 63.200 0.177 0.000 0.790 158 S HN 0.736 nan 8.310 nan 0.000 0.514 159 W N -0.262 121.101 121.300 0.105 0.000 3.571 159 W HA 0.550 5.209 4.660 -0.001 0.000 0.294 159 W C -0.941 175.664 176.519 0.145 0.000 1.257 159 W CA -0.632 56.777 57.345 0.106 0.000 1.206 159 W CB 0.604 30.128 29.460 0.106 0.000 1.325 159 W HN -0.026 nan 8.180 nan 0.000 0.546 160 G N 1.822 110.276 108.800 -0.576 0.000 2.519 160 G HA2 0.823 4.783 3.960 -0.001 0.000 0.307 160 G HA3 0.823 4.783 3.960 -0.001 0.000 0.307 160 G C -1.814 172.362 174.900 -1.207 0.000 1.266 160 G CA -0.495 44.343 45.100 -0.436 0.000 0.970 160 G HN 0.980 nan 8.290 nan 0.000 0.481 161 A N 0.994 123.420 122.820 -0.657 0.000 2.365 161 A HA 0.761 5.081 4.320 -0.001 0.000 0.318 161 A C -0.778 176.602 177.584 -0.339 0.000 1.091 161 A CA -0.603 51.091 52.037 -0.572 0.000 0.763 161 A CB 1.201 20.154 19.000 -0.078 0.000 1.248 161 A HN 0.531 nan 8.150 nan 0.000 0.442 162 I N 2.561 122.888 120.570 -0.405 0.000 2.362 162 I HA 0.329 4.499 4.170 -0.001 0.000 0.289 162 I C 1.184 177.217 176.117 -0.140 0.000 0.994 162 I CA -0.195 60.937 61.300 -0.280 0.000 1.158 162 I CB 0.554 38.296 38.000 -0.431 0.000 1.315 162 I HN 0.819 nan 8.210 nan 0.000 0.451 163 G N 4.020 112.757 108.800 -0.105 0.000 2.771 163 G HA2 0.215 4.175 3.960 -0.001 0.000 0.242 163 G HA3 0.215 4.175 3.960 -0.001 0.000 0.242 163 G C 0.976 175.842 174.900 -0.057 0.000 1.233 163 G CA 0.269 45.325 45.100 -0.073 0.000 0.858 163 G HN 0.795 nan 8.290 nan 0.000 0.591 164 A N 0.423 123.216 122.820 -0.045 0.000 2.015 164 A HA -0.019 4.301 4.320 -0.001 0.000 0.219 164 A C 2.319 179.883 177.584 -0.034 0.000 1.163 164 A CA 1.165 53.189 52.037 -0.021 0.000 0.646 164 A CB -0.132 18.857 19.000 -0.019 0.000 0.806 164 A HN 0.651 nan 8.150 nan 0.000 0.448 165 R N -0.501 119.962 120.500 -0.061 0.000 2.310 165 R HA 0.035 4.374 4.340 -0.001 0.000 0.202 165 R C 0.788 177.019 176.300 -0.115 0.000 0.933 165 R CA 1.187 57.246 56.100 -0.068 0.000 1.054 165 R CB -0.011 30.253 30.300 -0.060 0.000 0.985 165 R HN 0.628 nan 8.270 nan 0.000 0.489 166 T N -5.554 108.900 114.554 -0.168 0.000 3.144 166 T HA 0.106 4.455 4.350 -0.001 0.000 0.290 166 T C 1.310 175.924 174.700 -0.143 0.000 0.966 166 T CA -0.286 61.638 62.100 -0.294 0.000 0.907 166 T CB 0.677 69.065 68.868 -0.800 0.000 1.152 166 T HN -0.199 nan 8.240 nan 0.000 0.532 167 T N 2.215 116.756 114.554 -0.022 0.000 2.915 167 T HA 0.004 4.354 4.350 -0.001 0.000 0.269 167 T C 1.521 176.249 174.700 0.047 0.000 1.071 167 T CA 1.358 63.529 62.100 0.118 0.000 1.132 167 T CB -0.144 68.811 68.868 0.144 0.000 0.878 167 T HN 0.588 nan 8.240 nan 0.000 0.479 168 E N 0.818 121.017 120.200 -0.002 0.000 2.478 168 E HA 0.083 4.432 4.350 -0.001 0.000 0.194 168 E C 0.600 177.194 176.600 -0.011 0.000 1.045 168 E CA -0.202 56.186 56.400 -0.019 0.000 0.868 168 E CB 0.222 29.911 29.700 -0.019 0.000 0.885 168 E HN 0.218 nan 8.360 nan 0.000 0.505 169 S N 0.583 116.288 115.700 0.008 0.000 2.481 169 S HA -0.020 4.449 4.470 -0.001 0.000 0.276 169 S C 0.873 175.497 174.600 0.039 0.000 1.247 169 S CA -0.302 57.923 58.200 0.042 0.000 1.053 169 S CB 1.369 64.628 63.200 0.098 0.000 0.925 169 S HN 0.363 nan 8.310 nan 0.000 0.491 170 Q N 3.942 123.737 119.800 -0.008 0.000 2.170 170 Q HA -0.114 4.226 4.340 -0.001 0.000 0.203 170 Q C 1.857 177.765 176.000 -0.154 0.000 0.976 170 Q CA 2.046 57.806 55.803 -0.071 0.000 0.858 170 Q CB -0.246 28.460 28.738 -0.054 0.000 0.907 170 Q HN 0.913 nan 8.270 nan 0.000 0.433 171 V N -2.015 117.835 119.914 -0.107 0.000 2.490 171 V HA -0.217 3.903 4.120 -0.001 0.000 0.250 171 V C 1.387 177.281 176.094 -0.333 0.000 1.061 171 V CA 2.124 64.287 62.300 -0.229 0.000 1.064 171 V CB -0.754 30.979 31.823 -0.150 0.000 0.670 171 V HN 0.367 nan 8.190 nan 0.000 0.461 172 H N 0.337 119.318 119.070 -0.150 0.000 2.482 172 H HA 0.256 4.811 4.556 -0.001 0.000 0.286 172 H C 2.451 177.711 175.328 -0.112 0.000 1.017 172 H CA 1.327 57.305 56.048 -0.116 0.000 1.322 172 H CB -0.060 29.675 29.762 -0.045 0.000 1.426 172 H HN 0.369 nan 8.280 nan 0.000 0.546 173 R N 0.451 120.942 120.500 -0.016 0.000 2.115 173 R HA -0.068 4.272 4.340 -0.001 0.000 0.226 173 R C 1.763 177.870 176.300 -0.322 0.000 1.100 173 R CA 1.123 57.197 56.100 -0.043 0.000 0.980 173 R CB 0.065 30.300 30.300 -0.109 0.000 0.875 173 R HN 0.481 nan 8.270 nan 0.000 0.445 174 E N 0.753 120.597 120.200 -0.592 0.000 2.028 174 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 174 E C 1.934 178.114 176.600 -0.699 0.000 0.988 174 E CA 1.009 56.802 56.400 -1.012 0.000 0.799 174 E CB -0.145 28.648 29.700 -1.512 0.000 0.755 174 E HN 0.076 nan 8.360 nan 0.000 0.447 175 L N 1.317 122.214 121.223 -0.544 0.000 1.997 175 L HA -0.243 4.096 4.340 -0.001 0.000 0.216 175 L C 2.251 178.992 176.870 -0.215 0.000 1.074 175 L CA 2.333 57.011 54.840 -0.271 0.000 0.763 175 L CB -0.680 41.226 42.059 -0.254 0.000 0.890 175 L HN 0.082 nan 8.230 nan 0.000 0.434 176 A N -0.956 121.732 122.820 -0.220 0.000 1.978 176 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 176 A C 2.430 179.952 177.584 -0.104 0.000 1.170 176 A CA 1.992 53.904 52.037 -0.208 0.000 0.636 176 A CB -1.160 17.776 19.000 -0.105 0.000 0.810 176 A HN 0.724 nan 8.150 nan 0.000 0.448 177 S N -1.087 114.582 115.700 -0.051 0.000 2.469 177 S HA 0.090 4.559 4.470 -0.001 0.000 0.238 177 S C 1.537 176.177 174.600 0.066 0.000 0.998 177 S CA 1.178 59.407 58.200 0.048 0.000 0.957 177 S CB -0.459 62.826 63.200 0.142 0.000 0.764 177 S HN 0.724 nan 8.310 nan 0.000 0.514 178 G N 0.286 109.114 108.800 0.046 0.000 3.192 178 G HA2 0.434 4.394 3.960 -0.001 0.000 0.239 178 G HA3 0.434 4.394 3.960 -0.001 0.000 0.239 178 G C 0.141 175.018 174.900 -0.038 0.000 1.084 178 G CA -0.524 44.606 45.100 0.050 0.000 0.784 178 G HN 0.417 nan 8.290 nan 0.000 0.540 179 L N 1.329 122.476 121.223 -0.125 0.000 2.380 179 L HA 0.172 4.511 4.340 -0.001 0.000 0.273 179 L C 1.236 178.025 176.870 -0.134 0.000 1.138 179 L CA -0.409 54.306 54.840 -0.210 0.000 0.832 179 L CB 1.617 43.412 42.059 -0.440 0.000 1.124 179 L HN 0.003 nan 8.230 nan 0.000 0.454 180 S N 0.654 116.294 115.700 -0.100 0.000 2.607 180 S HA 0.010 4.479 4.470 -0.001 0.000 0.224 180 S C 0.254 174.830 174.600 -0.040 0.000 0.969 180 S CA -0.293 57.876 58.200 -0.052 0.000 0.927 180 S CB -0.458 62.726 63.200 -0.027 0.000 0.772 180 S HN 0.775 nan 8.310 nan 0.000 0.533 181 C N -0.574 118.681 119.300 -0.076 0.000 2.913 181 C HA 0.784 5.244 4.460 -0.001 0.000 0.322 181 C C -3.108 171.845 174.990 -0.062 0.000 1.292 181 C CA -3.075 55.927 59.018 -0.026 0.000 1.649 181 C CB 0.746 28.493 27.740 0.012 0.000 2.139 181 C HN 0.019 nan 8.230 nan 0.000 0.475 182 P HA 0.400 nan 4.420 nan 0.000 0.270 182 P C -0.916 176.209 177.300 -0.292 0.000 1.223 182 P CA 0.017 63.138 63.100 0.035 0.000 0.785 182 P CB 0.465 32.341 31.700 0.295 0.000 0.923 183 V N 1.041 120.740 119.914 -0.359 0.000 2.760 183 V HA 0.672 4.792 4.120 -0.001 0.000 0.309 183 V C 0.302 175.913 176.094 -0.804 0.000 1.077 183 V CA -0.594 61.262 62.300 -0.740 0.000 0.910 183 V CB 2.196 33.632 31.823 -0.644 0.000 1.008 183 V HN 0.698 nan 8.190 nan 0.000 0.424 184 G N 2.392 110.553 108.800 -1.066 0.000 2.416 184 G HA2 0.695 4.655 3.960 -0.001 0.000 0.324 184 G HA3 0.695 4.655 3.960 -0.001 0.000 0.324 184 G C -1.363 173.197 174.900 -0.567 0.000 1.194 184 G CA -0.346 44.265 45.100 -0.815 0.000 0.922 184 G HN 0.391 nan 8.290 nan 0.000 0.467 185 F N 1.741 121.557 119.950 -0.223 0.000 2.388 185 F HA 0.386 4.913 4.527 -0.001 0.000 0.358 185 F C 0.968 176.753 175.800 -0.025 0.000 1.122 185 F CA -0.643 57.291 58.000 -0.110 0.000 1.056 185 F CB 1.945 40.890 39.000 -0.091 0.000 1.155 185 F HN 0.123 nan 8.300 nan 0.000 0.461 186 K N 3.583 124.063 120.400 0.133 0.000 2.237 186 K HA 0.146 4.466 4.320 -0.001 0.000 0.270 186 K C 0.245 176.910 176.600 0.109 0.000 1.015 186 K CA -0.635 55.722 56.287 0.116 0.000 0.949 186 K CB 0.627 33.165 32.500 0.064 0.000 0.976 186 K HN 0.701 nan 8.250 nan 0.000 0.472 187 N N 0.275 119.032 118.700 0.096 0.000 2.444 187 N HA 0.018 4.757 4.740 -0.001 0.000 0.255 187 N C 0.279 175.818 175.510 0.049 0.000 1.255 187 N CA -0.493 52.600 53.050 0.072 0.000 0.933 187 N CB 0.433 38.963 38.487 0.071 0.000 1.143 187 N HN 0.527 nan 8.380 nan 0.000 0.453 188 G N -0.384 108.437 108.800 0.034 0.000 2.690 188 G HA2 0.040 3.999 3.960 -0.001 0.000 0.239 188 G HA3 0.040 3.999 3.960 -0.001 0.000 0.239 188 G C 1.171 176.084 174.900 0.021 0.000 1.233 188 G CA 0.032 45.144 45.100 0.021 0.000 0.847 188 G HN 0.697 nan 8.290 nan 0.000 0.588 189 T N -0.072 114.491 114.554 0.014 0.000 2.737 189 T HA -0.225 4.125 4.350 -0.001 0.000 0.269 189 T C 1.640 176.354 174.700 0.023 0.000 1.040 189 T CA 1.864 63.975 62.100 0.018 0.000 1.142 189 T CB -0.277 68.599 68.868 0.013 0.000 0.861 189 T HN 0.678 nan 8.240 nan 0.000 0.456 190 D N 0.952 121.364 120.400 0.020 0.000 2.349 190 D HA 0.272 4.911 4.640 -0.001 0.000 0.224 190 D C 1.567 177.882 176.300 0.025 0.000 1.029 190 D CA 0.595 54.608 54.000 0.021 0.000 0.879 190 D CB -0.699 40.112 40.800 0.018 0.000 0.906 190 D HN 0.576 nan 8.370 nan 0.000 0.528 191 G N -0.742 108.075 108.800 0.028 0.000 2.176 191 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.232 191 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.232 191 G C 0.373 175.297 174.900 0.039 0.000 0.986 191 G CA 0.079 45.198 45.100 0.033 0.000 0.643 191 G HN 0.402 nan 8.290 nan 0.000 0.522 192 T N 2.196 116.769 114.554 0.032 0.000 2.829 192 T HA 0.301 4.651 4.350 -0.001 0.000 0.293 192 T C 1.875 176.595 174.700 0.033 0.000 0.970 192 T CA 0.182 62.300 62.100 0.029 0.000 1.168 192 T CB 0.768 69.646 68.868 0.018 0.000 0.911 192 T HN 0.166 nan 8.240 nan 0.000 0.535 193 I N 3.088 123.680 120.570 0.037 0.000 2.584 193 I HA 0.003 4.173 4.170 -0.001 0.000 0.255 193 I C 2.329 178.458 176.117 0.020 0.000 1.145 193 I CA 0.984 62.308 61.300 0.040 0.000 1.462 193 I CB -0.801 37.228 38.000 0.049 0.000 1.102 193 I HN 0.674 nan 8.210 nan 0.000 0.433 194 K N 1.682 122.088 120.400 0.010 0.000 2.044 194 K HA -0.198 4.122 4.320 -0.001 0.000 0.210 194 K C 2.161 178.746 176.600 -0.025 0.000 1.049 194 K CA 2.434 58.717 56.287 -0.007 0.000 0.927 194 K CB -0.087 32.409 32.500 -0.006 0.000 0.713 194 K HN 0.267 nan 8.250 nan 0.000 0.443 195 V N -1.347 118.554 119.914 -0.021 0.000 2.380 195 V HA -0.213 3.906 4.120 -0.001 0.000 0.251 195 V C 2.201 178.249 176.094 -0.078 0.000 1.063 195 V CA 1.986 64.262 62.300 -0.040 0.000 1.055 195 V CB -1.181 30.630 31.823 -0.020 0.000 0.657 195 V HN 0.371 nan 8.190 nan 0.000 0.455 196 A N 0.411 123.202 122.820 -0.048 0.000 1.930 196 A HA 0.145 4.465 4.320 -0.001 0.000 0.215 196 A C 2.182 179.686 177.584 -0.133 0.000 1.176 196 A CA 1.540 53.534 52.037 -0.072 0.000 0.632 196 A CB -0.521 18.505 19.000 0.043 0.000 0.819 196 A HN 0.559 nan 8.150 nan 0.000 0.445 197 I N -0.024 120.504 120.570 -0.071 0.000 2.252 197 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 197 I C 1.750 177.796 176.117 -0.119 0.000 1.102 197 I CA 1.340 62.600 61.300 -0.066 0.000 1.385 197 I CB -0.436 37.548 38.000 -0.026 0.000 1.064 197 I HN 0.223 nan 8.210 nan 0.000 0.414 198 D N 1.213 121.540 120.400 -0.121 0.000 2.117 198 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 198 D C 2.259 178.423 176.300 -0.227 0.000 0.987 198 D CA 1.590 55.511 54.000 -0.131 0.000 0.829 198 D CB -0.131 40.611 40.800 -0.097 0.000 0.961 198 D HN 0.342 nan 8.370 nan 0.000 0.460 199 A N 0.648 123.241 122.820 -0.377 0.000 1.933 199 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 199 A C 2.372 179.425 177.584 -0.885 0.000 1.175 199 A CA 0.790 52.390 52.037 -0.729 0.000 0.628 199 A CB -0.644 17.672 19.000 -1.140 0.000 0.814 199 A HN 0.202 nan 8.150 nan 0.000 0.444 200 I N -0.007 120.176 120.570 -0.644 0.000 2.226 200 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 200 I C 2.214 178.239 176.117 -0.153 0.000 1.100 200 I CA 1.132 62.237 61.300 -0.324 0.000 1.374 200 I CB -0.467 37.465 38.000 -0.113 0.000 1.057 200 I HN 0.311 nan 8.210 nan 0.000 0.413 201 N N 1.175 119.795 118.700 -0.134 0.000 2.084 201 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 201 N C 1.955 177.441 175.510 -0.040 0.000 1.030 201 N CA 1.717 54.730 53.050 -0.063 0.000 0.849 201 N CB -0.397 38.057 38.487 -0.054 0.000 1.012 201 N HN 0.343 nan 8.380 nan 0.000 0.423 202 A N 1.109 123.893 122.820 -0.061 0.000 1.883 202 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 202 A C 2.275 179.937 177.584 0.129 0.000 1.186 202 A CA 2.106 54.167 52.037 0.040 0.000 0.624 202 A CB -0.933 18.069 19.000 0.004 0.000 0.822 202 A HN 0.328 nan 8.150 nan 0.000 0.444 203 A N -0.871 121.961 122.820 0.018 0.000 2.172 203 A HA 0.216 4.536 4.320 -0.001 0.000 0.216 203 A C 2.074 179.726 177.584 0.114 0.000 1.154 203 A CA 1.532 53.625 52.037 0.093 0.000 0.701 203 A CB -0.900 18.210 19.000 0.184 0.000 0.789 203 A HN 0.760 nan 8.150 nan 0.000 0.465 204 G N -1.241 107.604 108.800 0.076 0.000 2.880 204 G HA2 0.411 4.370 3.960 -0.001 0.000 0.209 204 G HA3 0.411 4.370 3.960 -0.001 0.000 0.209 204 G C 0.553 175.488 174.900 0.059 0.000 1.157 204 G CA 0.640 45.781 45.100 0.067 0.000 0.779 204 G HN 0.745 nan 8.290 nan 0.000 0.539 205 A N 0.436 123.294 122.820 0.064 0.000 2.303 205 A HA 0.763 5.083 4.320 -0.001 0.000 0.317 205 A C -2.530 175.049 177.584 -0.008 0.000 1.149 205 A CA -1.479 50.553 52.037 -0.008 0.000 0.822 205 A CB 1.163 20.109 19.000 -0.090 0.000 1.131 205 A HN 0.061 nan 8.150 nan 0.000 0.493 206 P HA 0.197 nan 4.420 nan 0.000 0.268 206 P C -0.563 176.662 177.300 -0.126 0.000 1.208 206 P CA 0.558 63.650 63.100 -0.012 0.000 0.777 206 P CB 0.343 32.029 31.700 -0.024 0.000 0.875 207 H N -0.400 118.736 119.070 0.110 0.000 2.980 207 H HA 0.429 4.985 4.556 -0.001 0.000 0.367 207 H C -1.125 174.340 175.328 0.228 0.000 1.206 207 H CA -0.411 55.744 56.048 0.179 0.000 1.126 207 H CB 1.971 31.867 29.762 0.224 0.000 1.838 207 H HN 0.403 nan 8.280 nan 0.000 0.552 208 C N 4.606 124.144 119.300 0.396 0.000 2.481 208 C HA 0.755 5.215 4.460 -0.001 0.000 0.324 208 C C -1.376 173.822 174.990 0.348 0.000 1.170 208 C CA -0.433 58.715 59.018 0.215 0.000 1.361 208 C CB -1.205 26.590 27.740 0.091 0.000 1.977 208 C HN 0.705 nan 8.230 nan 0.000 0.459 209 F N 3.314 123.290 119.950 0.042 0.000 2.858 209 F HA 0.636 5.163 4.527 -0.001 0.000 0.319 209 F C -1.867 173.940 175.800 0.012 0.000 1.166 209 F CA -1.447 56.568 58.000 0.025 0.000 0.899 209 F CB 0.574 39.581 39.000 0.012 0.000 1.332 209 F HN 0.366 nan 8.300 nan 0.000 0.461 210 L N 2.167 123.475 121.223 0.141 0.000 2.331 210 L HA 0.641 4.980 4.340 -0.001 0.000 0.278 210 L C 0.126 177.052 176.870 0.093 0.000 1.106 210 L CA -0.313 54.554 54.840 0.045 0.000 0.824 210 L CB 1.185 43.290 42.059 0.075 0.000 1.142 210 L HN 0.816 nan 8.230 nan 0.000 0.443 211 S N 1.832 117.523 115.700 -0.015 0.000 2.671 211 S HA 0.659 5.129 4.470 -0.001 0.000 0.277 211 S C -1.113 173.498 174.600 0.017 0.000 1.165 211 S CA -0.514 57.702 58.200 0.027 0.000 0.822 211 S CB 2.091 65.269 63.200 -0.035 0.000 1.150 211 S HN 0.202 nan 8.310 nan 0.000 0.479 212 V N 2.974 122.907 119.914 0.032 0.000 2.427 212 V HA 0.514 4.634 4.120 -0.001 0.000 0.286 212 V C 0.869 176.960 176.094 -0.004 0.000 1.034 212 V CA -0.414 61.904 62.300 0.030 0.000 0.893 212 V CB 1.182 33.031 31.823 0.043 0.000 0.982 212 V HN 1.050 nan 8.190 nan 0.000 0.452 213 T N 1.709 116.267 114.554 0.006 0.000 2.788 213 T HA 0.265 4.614 4.350 -0.001 0.000 0.280 213 T C 0.969 175.579 174.700 -0.150 0.000 0.984 213 T CA -0.506 61.584 62.100 -0.016 0.000 0.972 213 T CB 0.645 69.586 68.868 0.123 0.000 1.039 213 T HN 0.586 nan 8.240 nan 0.000 0.530 214 K N -0.346 119.900 120.400 -0.258 0.000 2.360 214 K HA -0.046 4.274 4.320 -0.001 0.000 0.201 214 K C 1.123 177.302 176.600 -0.702 0.000 1.046 214 K CA 1.276 57.249 56.287 -0.523 0.000 0.945 214 K CB -0.166 31.969 32.500 -0.608 0.000 0.750 214 K HN 0.682 nan 8.250 nan 0.000 0.464 215 W N 0.338 121.471 121.300 -0.278 0.000 3.256 215 W HA 0.171 4.831 4.660 -0.000 0.000 0.269 215 W C 1.113 177.262 176.519 -0.617 0.000 1.310 215 W CA 0.332 57.419 57.345 -0.431 0.000 1.673 215 W CB 0.209 29.386 29.460 -0.471 0.000 1.115 215 W HN 0.201 nan 8.180 nan 0.000 0.686 216 G N 0.239 108.881 108.800 -0.263 0.000 2.148 216 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.254 216 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.254 216 G C -0.167 174.720 174.900 -0.021 0.000 0.981 216 G CA 0.089 45.105 45.100 -0.140 0.000 0.670 216 G HN 0.519 nan 8.290 nan 0.000 0.528 217 H N 0.405 119.536 119.070 0.100 0.000 2.492 217 H HA 0.600 5.156 4.556 -0.001 0.000 0.345 217 H C 0.687 176.044 175.328 0.049 0.000 1.136 217 H CA -0.400 55.692 56.048 0.073 0.000 1.202 217 H CB 1.471 31.278 29.762 0.074 0.000 1.524 217 H HN 0.341 nan 8.280 nan 0.000 0.506 218 S N 1.794 117.589 115.700 0.158 0.000 2.572 218 S HA 0.599 5.069 4.470 -0.001 0.000 0.279 218 S C 0.166 174.806 174.600 0.067 0.000 1.341 218 S CA -0.391 57.860 58.200 0.085 0.000 1.043 218 S CB 1.160 64.396 63.200 0.060 0.000 0.887 218 S HN 0.816 nan 8.310 nan 0.000 0.516 219 A N 1.895 124.732 122.820 0.028 0.000 2.581 219 A HA 0.724 5.043 4.320 -0.001 0.000 0.290 219 A C -1.069 176.487 177.584 -0.047 0.000 1.119 219 A CA -1.037 51.001 52.037 0.001 0.000 0.670 219 A CB 0.766 19.774 19.000 0.013 0.000 1.280 219 A HN 0.813 nan 8.150 nan 0.000 0.425 220 I N 0.922 121.454 120.570 -0.063 0.000 2.359 220 I HA 0.517 4.686 4.170 -0.001 0.000 0.294 220 I C -0.772 175.247 176.117 -0.162 0.000 0.987 220 I CA -0.676 60.562 61.300 -0.104 0.000 1.225 220 I CB 1.597 39.560 38.000 -0.062 0.000 1.366 220 I HN 0.334 nan 8.210 nan 0.000 0.466 221 V N 5.160 124.891 119.914 -0.305 0.000 2.823 221 V HA 0.446 4.566 4.120 -0.001 0.000 0.312 221 V C -0.706 175.179 176.094 -0.347 0.000 1.072 221 V CA -0.891 61.203 62.300 -0.344 0.000 0.937 221 V CB 2.242 33.777 31.823 -0.481 0.000 1.013 221 V HN 0.681 nan 8.190 nan 0.000 0.430 222 N N 1.005 119.595 118.700 -0.183 0.000 2.314 222 N HA 0.720 5.459 4.740 -0.001 0.000 0.294 222 N C -0.475 175.022 175.510 -0.021 0.000 1.029 222 N CA -0.550 52.458 53.050 -0.070 0.000 0.845 222 N CB 2.133 40.602 38.487 -0.030 0.000 1.321 222 N HN 0.927 nan 8.380 nan 0.000 0.481 223 T N -2.570 112.034 114.554 0.084 0.000 2.950 223 T HA 0.442 4.791 4.350 -0.001 0.000 0.288 223 T C 0.821 175.578 174.700 0.095 0.000 1.035 223 T CA -0.708 61.458 62.100 0.110 0.000 1.028 223 T CB 1.387 70.389 68.868 0.224 0.000 1.109 223 T HN 0.374 nan 8.240 nan 0.000 0.514 224 S N -0.461 115.281 115.700 0.069 0.000 2.535 224 S HA 0.522 4.992 4.470 -0.001 0.000 0.214 224 S C 1.229 175.866 174.600 0.061 0.000 0.980 224 S CA -0.010 58.220 58.200 0.050 0.000 0.907 224 S CB -0.940 62.277 63.200 0.030 0.000 0.790 224 S HN 2.091 nan 8.310 nan 0.000 0.510 225 G N 1.371 110.226 108.800 0.093 0.000 2.719 225 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.686 225 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.686 225 G C -1.107 173.836 174.900 0.072 0.000 1.201 225 G CA -0.645 44.515 45.100 0.101 0.000 0.768 225 G HN 0.421 nan 8.290 nan 0.000 0.629 226 N N 0.773 119.517 118.700 0.074 0.000 2.444 226 N HA 0.538 5.277 4.740 -0.001 0.000 0.262 226 N C 1.281 176.839 175.510 0.079 0.000 0.974 226 N CA 0.413 53.497 53.050 0.058 0.000 0.933 226 N CB 1.292 39.797 38.487 0.030 0.000 1.137 226 N HN 1.023 nan 8.380 nan 0.000 0.498 227 G N 1.480 110.332 108.800 0.087 0.000 2.880 227 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.209 227 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.209 227 G C 0.173 175.158 174.900 0.141 0.000 1.157 227 G CA 0.036 45.202 45.100 0.108 0.000 0.779 227 G HN 0.525 nan 8.290 nan 0.000 0.539 228 D N 0.688 121.179 120.400 0.151 0.000 3.168 228 D HA 0.261 4.901 4.640 -0.001 0.000 0.255 228 D C -0.119 176.286 176.300 0.176 0.000 1.314 228 D CA -0.102 54.014 54.000 0.192 0.000 0.900 228 D CB 0.084 41.019 40.800 0.225 0.000 1.072 228 D HN 0.023 nan 8.370 nan 0.000 0.487 229 C N 0.499 119.904 119.300 0.174 0.000 2.435 229 C HA 0.722 5.182 4.460 -0.001 0.000 0.333 229 C C 0.127 175.268 174.990 0.253 0.000 1.202 229 C CA -0.679 58.442 59.018 0.173 0.000 1.830 229 C CB 0.662 28.555 27.740 0.254 0.000 2.326 229 C HN 0.613 nan 8.230 nan 0.000 0.507 230 H N -0.522 118.687 119.070 0.233 0.000 2.990 230 H HA 0.690 5.245 4.556 -0.001 0.000 0.336 230 H C -1.103 174.378 175.328 0.254 0.000 1.306 230 H CA -0.918 55.258 56.048 0.213 0.000 1.118 230 H CB 0.632 30.513 29.762 0.198 0.000 1.856 230 H HN 0.669 nan 8.280 nan 0.000 0.538 231 I N 1.396 122.170 120.570 0.341 0.000 2.612 231 I HA 0.404 4.574 4.170 -0.001 0.000 0.295 231 I C -0.807 175.521 176.117 0.352 0.000 1.011 231 I CA -0.943 60.520 61.300 0.272 0.000 1.326 231 I CB 0.475 38.591 38.000 0.193 0.000 1.427 231 I HN 0.570 nan 8.210 nan 0.000 0.537 232 I N 7.239 127.968 120.570 0.265 0.000 2.418 232 I HA 0.223 4.393 4.170 -0.001 0.000 0.287 232 I C -1.189 175.048 176.117 0.199 0.000 1.008 232 I CA -0.848 60.614 61.300 0.270 0.000 1.104 232 I CB 1.667 39.831 38.000 0.273 0.000 1.264 232 I HN 0.311 nan 8.210 nan 0.000 0.438 233 L N 7.324 128.663 121.223 0.193 0.000 2.260 233 L HA 0.339 4.679 4.340 -0.001 0.000 0.289 233 L C 0.679 177.653 176.870 0.172 0.000 1.057 233 L CA -0.087 54.851 54.840 0.163 0.000 0.811 233 L CB 0.581 42.737 42.059 0.163 0.000 1.184 233 L HN 0.648 nan 8.230 nan 0.000 0.429 234 R N 1.389 121.975 120.500 0.143 0.000 2.590 234 R HA 0.609 4.948 4.340 -0.001 0.000 0.410 234 R C 0.413 176.792 176.300 0.131 0.000 1.010 234 R CA -0.102 56.093 56.100 0.160 0.000 1.155 234 R CB -0.137 30.243 30.300 0.133 0.000 1.455 234 R HN 0.588 nan 8.270 nan 0.000 0.567 235 G N -1.018 107.835 108.800 0.089 0.000 2.829 235 G HA2 0.158 4.117 3.960 -0.001 0.000 0.628 235 G HA3 0.158 4.117 3.960 -0.001 0.000 0.628 235 G C 0.043 174.966 174.900 0.038 0.000 1.412 235 G CA -0.426 44.700 45.100 0.042 0.000 0.864 235 G HN 0.752 nan 8.290 nan 0.000 0.544 236 G N -1.708 107.103 108.800 0.019 0.000 3.433 236 G HA2 0.770 4.730 3.960 -0.001 0.000 0.173 236 G HA3 0.770 4.730 3.960 -0.001 0.000 0.173 236 G C 1.416 176.330 174.900 0.024 0.000 1.196 236 G CA 1.369 46.484 45.100 0.025 0.000 1.062 236 G HN 1.817 nan 8.290 nan 0.000 0.699 237 K N -0.707 119.705 120.400 0.020 0.000 2.147 237 K HA 0.464 4.783 4.320 -0.001 0.000 0.205 237 K C 1.145 177.754 176.600 0.014 0.000 1.049 237 K CA 2.504 58.803 56.287 0.020 0.000 0.936 237 K CB -1.043 31.469 32.500 0.020 0.000 0.722 237 K HN 1.312 nan 8.250 nan 0.000 0.446 238 E N 0.176 120.377 120.200 0.001 0.000 2.392 238 E HA 0.621 4.971 4.350 -0.001 0.000 0.269 238 E C -3.037 173.522 176.600 -0.068 0.000 0.924 238 E CA -2.191 54.198 56.400 -0.018 0.000 0.784 238 E CB 1.266 30.960 29.700 -0.009 0.000 1.292 238 E HN 0.215 nan 8.360 nan 0.000 0.447 239 P HA 0.185 nan 4.420 nan 0.000 0.270 239 P C -0.394 176.634 177.300 -0.454 0.000 1.223 239 P CA 0.208 63.233 63.100 -0.125 0.000 0.785 239 P CB 0.476 32.160 31.700 -0.026 0.000 0.923 240 N N 0.112 118.557 118.700 -0.425 0.000 2.466 240 N HA 0.020 4.760 4.740 -0.001 0.000 0.272 240 N C 0.007 175.328 175.510 -0.315 0.000 1.455 240 N CA -0.452 52.141 53.050 -0.762 0.000 0.875 240 N CB -0.859 37.389 38.487 -0.399 0.000 1.372 240 N HN 0.388 nan 8.380 nan 0.000 0.492 241 Y N -1.133 119.086 120.300 -0.136 0.000 2.510 241 Y HA 0.413 4.963 4.550 -0.001 0.000 0.273 241 Y C 0.786 176.706 175.900 0.035 0.000 1.119 241 Y CA -0.624 57.469 58.100 -0.011 0.000 1.286 241 Y CB -0.705 37.739 38.460 -0.027 0.000 1.061 241 Y HN 0.116 nan 8.280 nan 0.000 0.542 242 S N 1.028 116.506 115.700 -0.370 0.000 2.569 242 S HA 0.234 4.704 4.470 -0.001 0.000 0.274 242 S C 1.677 176.316 174.600 0.066 0.000 1.353 242 S CA -0.164 57.982 58.200 -0.089 0.000 1.023 242 S CB 1.127 64.272 63.200 -0.093 0.000 0.876 242 S HN 0.639 nan 8.310 nan 0.000 0.540 243 A N 2.169 125.020 122.820 0.052 0.000 1.917 243 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 243 A C 2.181 179.775 177.584 0.017 0.000 1.182 243 A CA 2.042 54.104 52.037 0.042 0.000 0.633 243 A CB -1.090 17.926 19.000 0.026 0.000 0.819 243 A HN 1.000 nan 8.150 nan 0.000 0.448 244 K N -1.233 119.156 120.400 -0.019 0.000 2.059 244 K HA -0.288 4.031 4.320 -0.001 0.000 0.212 244 K C 1.860 178.367 176.600 -0.156 0.000 1.050 244 K CA 2.207 58.431 56.287 -0.105 0.000 0.927 244 K CB -0.313 32.087 32.500 -0.167 0.000 0.714 244 K HN 0.691 nan 8.250 nan 0.000 0.447 245 H N -0.762 118.279 119.070 -0.049 0.000 2.403 245 H HA -0.005 4.550 4.556 -0.001 0.000 0.298 245 H C 1.961 177.291 175.328 0.003 0.000 1.059 245 H CA 1.221 57.251 56.048 -0.030 0.000 1.363 245 H CB 0.165 29.895 29.762 -0.052 0.000 1.410 245 H HN -0.044 nan 8.280 nan 0.000 0.528 246 V N 0.732 120.723 119.914 0.129 0.000 2.490 246 V HA -0.243 3.877 4.120 -0.001 0.000 0.250 246 V C 2.449 178.580 176.094 0.061 0.000 1.061 246 V CA 1.513 63.872 62.300 0.099 0.000 1.064 246 V CB -0.873 31.008 31.823 0.096 0.000 0.670 246 V HN 0.567 nan 8.190 nan 0.000 0.461 247 A N -0.160 122.680 122.820 0.033 0.000 1.855 247 A HA -0.215 4.105 4.320 -0.001 0.000 0.215 247 A C 2.174 179.765 177.584 0.010 0.000 1.191 247 A CA 1.673 53.718 52.037 0.014 0.000 0.613 247 A CB -0.522 18.473 19.000 -0.008 0.000 0.829 247 A HN 0.551 nan 8.150 nan 0.000 0.442 248 E N -0.427 119.770 120.200 -0.004 0.000 2.130 248 E HA -0.154 4.196 4.350 -0.001 0.000 0.196 248 E C 1.889 178.504 176.600 0.024 0.000 0.998 248 E CA 1.425 57.823 56.400 -0.004 0.000 0.806 248 E CB -0.220 29.462 29.700 -0.029 0.000 0.738 248 E HN 0.413 nan 8.360 nan 0.000 0.459 249 V N 1.167 121.110 119.914 0.048 0.000 2.488 249 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 249 V C 2.016 178.141 176.094 0.051 0.000 1.046 249 V CA 1.350 63.685 62.300 0.060 0.000 1.053 249 V CB -0.276 31.599 31.823 0.087 0.000 0.679 249 V HN 0.176 nan 8.190 nan 0.000 0.458 250 K N 0.556 120.984 120.400 0.046 0.000 2.057 250 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 250 K C 2.410 179.028 176.600 0.029 0.000 1.049 250 K CA 1.844 58.155 56.287 0.040 0.000 0.931 250 K CB -0.345 32.176 32.500 0.035 0.000 0.714 250 K HN 0.633 nan 8.250 nan 0.000 0.440 251 E N 1.158 121.371 120.200 0.022 0.000 2.106 251 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 251 E C 2.148 178.757 176.600 0.015 0.000 0.984 251 E CA 1.345 57.754 56.400 0.015 0.000 0.806 251 E CB -1.227 28.477 29.700 0.007 0.000 0.750 251 E HN 0.515 nan 8.360 nan 0.000 0.458 252 G N 0.062 108.874 108.800 0.020 0.000 2.443 252 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.219 252 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.219 252 G C 1.795 176.707 174.900 0.020 0.000 1.131 252 G CA 0.934 46.045 45.100 0.019 0.000 0.775 252 G HN 0.445 nan 8.290 nan 0.000 0.547 253 L N -0.191 121.048 121.223 0.027 0.000 2.162 253 L HA 0.052 4.391 4.340 -0.001 0.000 0.205 253 L C 2.621 179.504 176.870 0.022 0.000 1.086 253 L CA 0.670 55.528 54.840 0.028 0.000 0.778 253 L CB -0.359 41.726 42.059 0.043 0.000 0.928 253 L HN 0.227 nan 8.230 nan 0.000 0.446 254 N N 0.230 118.942 118.700 0.020 0.000 2.120 254 N HA -0.196 4.544 4.740 -0.001 0.000 0.188 254 N C 2.024 177.541 175.510 0.011 0.000 1.024 254 N CA 1.395 54.455 53.050 0.016 0.000 0.852 254 N CB -0.164 38.332 38.487 0.015 0.000 1.003 254 N HN 0.253 nan 8.380 nan 0.000 0.424 255 K N 0.891 121.296 120.400 0.009 0.000 2.442 255 K HA 0.140 4.459 4.320 -0.001 0.000 0.198 255 K C 1.533 178.135 176.600 0.004 0.000 1.044 255 K CA 1.410 57.700 56.287 0.006 0.000 0.948 255 K CB -0.572 31.930 32.500 0.005 0.000 0.762 255 K HN 0.365 nan 8.250 nan 0.000 0.472 256 A N -1.124 121.699 122.820 0.005 0.000 2.390 256 A HA 0.512 4.832 4.320 -0.001 0.000 0.232 256 A C 1.718 179.304 177.584 0.003 0.000 1.233 256 A CA 0.838 52.875 52.037 0.001 0.000 0.907 256 A CB -0.294 18.705 19.000 -0.002 0.000 0.967 256 A HN 1.492 nan 8.150 nan 0.000 0.512 257 G N -0.367 108.437 108.800 0.007 0.000 2.198 257 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.257 257 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.257 257 G C -0.141 174.767 174.900 0.014 0.000 1.042 257 G CA 0.599 45.705 45.100 0.009 0.000 0.791 257 G HN 0.490 nan 8.290 nan 0.000 0.502 258 L N -0.583 120.652 121.223 0.019 0.000 2.341 258 L HA 0.558 4.897 4.340 -0.001 0.000 0.267 258 L C -2.073 174.817 176.870 0.034 0.000 1.009 258 L CA -2.704 52.153 54.840 0.028 0.000 0.819 258 L CB 2.092 44.169 42.059 0.031 0.000 1.323 258 L HN -0.147 nan 8.230 nan 0.000 0.425 259 P HA 0.036 nan 4.420 nan 0.000 0.268 259 P C -0.768 176.560 177.300 0.046 0.000 1.205 259 P CA -0.270 62.853 63.100 0.039 0.000 0.771 259 P CB 0.611 32.335 31.700 0.040 0.000 0.858 260 A N 3.825 126.668 122.820 0.038 0.000 2.981 260 A HA 0.151 4.471 4.320 -0.001 0.000 0.280 260 A C 0.055 177.668 177.584 0.048 0.000 1.743 260 A CA 0.163 52.226 52.037 0.043 0.000 1.430 260 A CB -0.900 18.120 19.000 0.033 0.000 1.085 260 A HN 0.508 nan 8.150 nan 0.000 0.597 261 Q N 0.117 119.957 119.800 0.066 0.000 2.397 261 Q HA 0.665 5.005 4.340 -0.001 0.000 0.275 261 Q C -0.845 175.215 176.000 0.100 0.000 1.090 261 Q CA -0.907 54.936 55.803 0.065 0.000 0.809 261 Q CB 2.880 31.650 28.738 0.053 0.000 1.362 261 Q HN 0.695 nan 8.270 nan 0.000 0.431 262 V N -1.479 118.487 119.914 0.088 0.000 3.147 262 V HA 0.755 4.875 4.120 -0.001 0.000 0.306 262 V C -1.221 174.936 176.094 0.104 0.000 1.209 262 V CA -1.063 61.319 62.300 0.137 0.000 1.023 262 V CB 2.236 34.142 31.823 0.138 0.000 1.059 262 V HN 0.924 nan 8.190 nan 0.000 0.435 263 M N 3.400 123.109 119.600 0.181 0.000 2.456 263 M HA 0.720 5.199 4.480 -0.001 0.000 0.324 263 M C -1.805 174.601 176.300 0.175 0.000 1.124 263 M CA -0.681 54.700 55.300 0.136 0.000 0.959 263 M CB 1.828 34.574 32.600 0.243 0.000 1.692 263 M HN 0.763 nan 8.290 nan 0.000 0.444 264 I N 3.546 124.209 120.570 0.154 0.000 2.355 264 I HA 0.258 4.427 4.170 -0.001 0.000 0.288 264 I C -0.876 175.365 176.117 0.207 0.000 0.999 264 I CA -0.745 60.698 61.300 0.239 0.000 1.163 264 I CB 1.536 39.745 38.000 0.348 0.000 1.316 264 I HN 0.644 nan 8.210 nan 0.000 0.454 265 D N 6.108 126.641 120.400 0.221 0.000 2.295 265 D HA 0.154 4.794 4.640 -0.001 0.000 0.248 265 D C 0.476 176.976 176.300 0.332 0.000 1.154 265 D CA -0.125 53.985 54.000 0.182 0.000 0.857 265 D CB 0.776 41.708 40.800 0.220 0.000 1.117 265 D HN 0.217 nan 8.370 nan 0.000 0.468 266 F N 1.654 121.602 119.950 -0.004 0.000 2.780 266 F HA 0.092 4.618 4.527 -0.001 0.000 0.299 266 F C 1.656 177.416 175.800 -0.065 0.000 1.146 266 F CA -0.192 57.762 58.000 -0.077 0.000 1.428 266 F CB -0.831 38.101 39.000 -0.114 0.000 1.115 266 F HN 0.222 nan 8.300 nan 0.000 0.583 267 S N -2.135 113.648 115.700 0.139 0.000 2.561 267 S HA 0.478 4.947 4.470 -0.001 0.000 0.282 267 S C 0.086 174.682 174.600 -0.007 0.000 1.123 267 S CA 0.076 58.249 58.200 -0.044 0.000 1.011 267 S CB 0.332 63.353 63.200 -0.299 0.000 1.244 267 S HN 0.432 nan 8.310 nan 0.000 0.503 268 H N -0.331 118.778 119.070 0.065 0.000 1.452 268 H HA -0.287 4.269 4.556 -0.001 0.000 0.090 268 H C 1.466 176.832 175.328 0.063 0.000 0.836 268 H CA 1.436 57.520 56.048 0.060 0.000 1.901 268 H CB -1.598 28.200 29.762 0.059 0.000 2.257 268 H HN 0.652 nan 8.280 nan 0.000 0.961 269 A N 0.154 123.105 122.820 0.219 0.000 2.067 269 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 269 A C 1.948 179.603 177.584 0.120 0.000 1.158 269 A CA 1.779 53.894 52.037 0.130 0.000 0.661 269 A CB -0.308 18.754 19.000 0.103 0.000 0.801 269 A HN 0.565 nan 8.150 nan 0.000 0.452 270 N N 0.217 119.010 118.700 0.154 0.000 2.459 270 N HA -0.071 4.669 4.740 -0.001 0.000 0.181 270 N C 1.379 176.970 175.510 0.135 0.000 1.046 270 N CA 1.391 54.556 53.050 0.192 0.000 0.904 270 N CB -0.040 38.596 38.487 0.247 0.000 0.964 270 N HN 0.604 nan 8.380 nan 0.000 0.444 271 S N -1.681 114.061 115.700 0.069 0.000 2.593 271 S HA 0.211 4.681 4.470 -0.001 0.000 0.236 271 S C 0.373 174.985 174.600 0.020 0.000 0.991 271 S CA -0.411 57.797 58.200 0.014 0.000 0.963 271 S CB 0.322 63.512 63.200 -0.017 0.000 0.865 271 S HN -0.011 nan 8.310 nan 0.000 0.488 272 S N 2.490 118.218 115.700 0.047 0.000 3.641 272 S HA -0.141 4.328 4.470 -0.001 0.000 0.346 272 S C 0.367 174.985 174.600 0.031 0.000 1.074 272 S CA 0.816 59.039 58.200 0.039 0.000 1.026 272 S CB -1.360 61.856 63.200 0.026 0.000 0.908 272 S HN 0.631 nan 8.310 nan 0.000 0.479 273 K N -1.648 118.774 120.400 0.036 0.000 3.274 273 K HA -0.215 4.105 4.320 -0.001 0.000 0.300 273 K C -0.089 176.536 176.600 0.041 0.000 1.230 273 K CA 1.731 58.041 56.287 0.037 0.000 0.884 273 K CB -1.743 30.788 32.500 0.050 0.000 1.242 273 K HN 0.937 nan 8.250 nan 0.000 0.467 274 Q N 0.110 119.918 119.800 0.012 0.000 2.357 274 Q HA 0.306 4.646 4.340 -0.001 0.000 0.266 274 Q C 1.144 177.107 176.000 -0.062 0.000 1.021 274 Q CA -0.468 55.322 55.803 -0.021 0.000 0.784 274 Q CB 0.429 29.112 28.738 -0.091 0.000 1.243 274 Q HN 0.152 nan 8.270 nan 0.000 0.465 275 F N 2.257 122.186 119.950 -0.035 0.000 2.115 275 F HA -0.249 4.278 4.527 -0.001 0.000 0.300 275 F C 1.392 177.173 175.800 -0.032 0.000 1.092 275 F CA 1.190 59.167 58.000 -0.039 0.000 1.245 275 F CB -0.266 38.715 39.000 -0.032 0.000 0.995 275 F HN 0.246 nan 8.300 nan 0.000 0.481 276 K N 1.163 121.027 120.400 -0.894 0.000 2.209 276 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 276 K C 1.828 178.280 176.600 -0.246 0.000 1.048 276 K CA 1.278 57.247 56.287 -0.530 0.000 0.940 276 K CB -0.467 31.673 32.500 -0.600 0.000 0.729 276 K HN 0.476 nan 8.250 nan 0.000 0.451 277 K N 0.914 121.184 120.400 -0.215 0.000 2.442 277 K HA -0.086 4.234 4.320 -0.001 0.000 0.198 277 K C 1.952 178.466 176.600 -0.143 0.000 1.042 277 K CA 0.582 56.779 56.287 -0.151 0.000 0.958 277 K CB 0.065 32.496 32.500 -0.116 0.000 0.766 277 K HN 0.236 nan 8.250 nan 0.000 0.474 278 Q N -0.174 119.575 119.800 -0.085 0.000 2.234 278 Q HA -0.115 4.225 4.340 -0.001 0.000 0.206 278 Q C 1.814 177.761 176.000 -0.089 0.000 0.980 278 Q CA 0.968 56.752 55.803 -0.033 0.000 0.869 278 Q CB 0.034 28.824 28.738 0.087 0.000 0.912 278 Q HN 0.302 nan 8.270 nan 0.000 0.436 279 M N 0.310 119.855 119.600 -0.092 0.000 2.254 279 M HA -0.104 4.376 4.480 -0.001 0.000 0.265 279 M C 1.190 177.379 176.300 -0.185 0.000 1.066 279 M CA 1.153 56.391 55.300 -0.103 0.000 1.123 279 M CB -0.565 31.990 32.600 -0.075 0.000 1.388 279 M HN 0.110 nan 8.290 nan 0.000 0.425 280 D N 0.229 120.506 120.400 -0.206 0.000 2.149 280 D HA -0.061 4.579 4.640 -0.001 0.000 0.201 280 D C 2.257 178.328 176.300 -0.380 0.000 0.972 280 D CA 0.983 54.852 54.000 -0.219 0.000 0.835 280 D CB 0.013 40.720 40.800 -0.155 0.000 0.966 280 D HN 0.165 nan 8.370 nan 0.000 0.476 281 V N 0.888 120.446 119.914 -0.593 0.000 2.358 281 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 281 V C 2.753 178.176 176.094 -1.119 0.000 1.047 281 V CA 1.169 62.818 62.300 -1.086 0.000 1.035 281 V CB -0.577 30.540 31.823 -1.176 0.000 0.658 281 V HN 0.328 nan 8.190 nan 0.000 0.452 282 C N 0.657 119.344 119.300 -1.021 0.000 2.393 282 C HA -0.209 4.251 4.460 -0.001 0.000 0.276 282 C C 3.137 177.907 174.990 -0.368 0.000 1.215 282 C CA 1.211 59.785 59.018 -0.741 0.000 1.743 282 C CB -1.250 26.392 27.740 -0.163 0.000 2.044 282 C HN 0.590 nan 8.230 nan 0.000 0.464 283 A N -0.161 122.500 122.820 -0.264 0.000 1.892 283 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 283 A C 2.139 179.642 177.584 -0.136 0.000 1.188 283 A CA 2.336 54.282 52.037 -0.153 0.000 0.631 283 A CB -1.106 17.823 19.000 -0.120 0.000 0.822 283 A HN 0.795 nan 8.150 nan 0.000 0.447 284 D N -0.242 120.054 120.400 -0.173 0.000 2.092 284 D HA -0.131 4.509 4.640 -0.001 0.000 0.193 284 D C 2.023 178.289 176.300 -0.056 0.000 0.994 284 D CA 1.932 55.890 54.000 -0.071 0.000 0.828 284 D CB -0.085 40.730 40.800 0.024 0.000 0.963 284 D HN 0.197 nan 8.370 nan 0.000 0.450 285 V N 0.778 120.598 119.914 -0.156 0.000 2.343 285 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 285 V C 2.935 179.026 176.094 -0.005 0.000 1.051 285 V CA 1.419 63.684 62.300 -0.059 0.000 1.036 285 V CB -0.608 31.150 31.823 -0.108 0.000 0.654 285 V HN 0.401 nan 8.190 nan 0.000 0.451 286 C N -0.267 119.013 119.300 -0.033 0.000 2.419 286 C HA -0.148 4.312 4.460 -0.001 0.000 0.281 286 C C 3.295 178.284 174.990 -0.001 0.000 1.336 286 C CA 1.354 60.372 59.018 -0.000 0.000 1.770 286 C CB -1.338 26.394 27.740 -0.012 0.000 1.929 286 C HN 0.742 nan 8.230 nan 0.000 0.509 287 Q N -0.073 119.721 119.800 -0.009 0.000 2.123 287 Q HA -0.195 4.144 4.340 -0.001 0.000 0.199 287 Q C 1.805 177.812 176.000 0.011 0.000 0.966 287 Q CA 1.659 57.462 55.803 -0.001 0.000 0.845 287 Q CB -0.627 28.110 28.738 -0.002 0.000 0.907 287 Q HN 0.831 nan 8.270 nan 0.000 0.439 288 Q N -0.244 119.569 119.800 0.022 0.000 2.050 288 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 288 Q C 2.290 178.307 176.000 0.028 0.000 0.980 288 Q CA 1.481 57.303 55.803 0.031 0.000 0.840 288 Q CB -0.242 28.526 28.738 0.050 0.000 0.898 288 Q HN 0.725 nan 8.270 nan 0.000 0.424 289 I N 0.710 121.299 120.570 0.031 0.000 2.113 289 I HA -0.264 3.905 4.170 -0.001 0.000 0.238 289 I C 2.438 178.565 176.117 0.017 0.000 1.070 289 I CA 1.044 62.361 61.300 0.027 0.000 1.332 289 I CB -0.507 37.513 38.000 0.033 0.000 1.044 289 I HN 0.155 nan 8.210 nan 0.000 0.402 290 A N 0.860 123.688 122.820 0.013 0.000 2.024 290 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 290 A C 2.323 179.911 177.584 0.007 0.000 1.164 290 A CA 1.815 53.856 52.037 0.007 0.000 0.643 290 A CB -1.252 17.750 19.000 0.003 0.000 0.806 290 A HN 0.524 nan 8.150 nan 0.000 0.451 291 G N -2.067 106.738 108.800 0.009 0.000 2.572 291 G HA2 0.313 4.273 3.960 -0.001 0.000 0.216 291 G HA3 0.313 4.273 3.960 -0.001 0.000 0.216 291 G C 1.092 175.998 174.900 0.009 0.000 1.133 291 G CA 0.817 45.923 45.100 0.009 0.000 0.791 291 G HN 1.620 nan 8.290 nan 0.000 0.538 292 G N -0.550 108.257 108.800 0.011 0.000 2.318 292 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.172 292 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.172 292 G C 0.082 174.991 174.900 0.014 0.000 1.002 292 G CA 0.183 45.290 45.100 0.011 0.000 0.697 292 G HN 0.443 nan 8.290 nan 0.000 0.483 293 E N 1.548 121.760 120.200 0.019 0.000 2.463 293 E HA 0.504 4.853 4.350 -0.001 0.000 0.248 293 E C 1.297 177.911 176.600 0.023 0.000 1.106 293 E CA 1.144 57.559 56.400 0.024 0.000 0.946 293 E CB 0.506 30.226 29.700 0.034 0.000 0.971 293 E HN 0.675 nan 8.360 nan 0.000 0.478 294 K N 3.428 123.839 120.400 0.019 0.000 2.374 294 K HA 0.328 4.647 4.320 -0.001 0.000 0.196 294 K C 1.554 178.164 176.600 0.016 0.000 1.023 294 K CA 0.763 57.058 56.287 0.014 0.000 1.103 294 K CB 0.121 32.627 32.500 0.010 0.000 0.848 294 K HN 0.542 nan 8.250 nan 0.000 0.528 295 A N 0.639 123.474 122.820 0.024 0.000 2.021 295 A HA 0.277 4.596 4.320 -0.001 0.000 0.216 295 A C 1.150 178.753 177.584 0.032 0.000 1.163 295 A CA 0.205 52.259 52.037 0.029 0.000 0.676 295 A CB -0.158 18.865 19.000 0.038 0.000 0.818 295 A HN 0.470 nan 8.150 nan 0.000 0.453 296 I N 1.007 121.600 120.570 0.039 0.000 2.573 296 I HA -0.034 4.135 4.170 -0.001 0.000 0.295 296 I C 1.055 177.178 176.117 0.011 0.000 1.141 296 I CA -0.099 61.227 61.300 0.045 0.000 1.364 296 I CB 0.425 38.466 38.000 0.068 0.000 1.447 296 I HN 0.195 nan 8.210 nan 0.000 0.571 297 I N 4.509 125.068 120.570 -0.019 0.000 2.876 297 I HA 0.154 4.323 4.170 -0.001 0.000 0.264 297 I C 1.136 177.194 176.117 -0.098 0.000 1.204 297 I CA 0.699 61.961 61.300 -0.064 0.000 1.485 297 I CB -0.028 37.910 38.000 -0.104 0.000 1.103 297 I HN 0.622 nan 8.210 nan 0.000 0.446 298 G N -1.135 107.609 108.800 -0.093 0.000 2.550 298 G HA2 0.564 4.523 3.960 -0.001 0.000 0.293 298 G HA3 0.564 4.523 3.960 -0.001 0.000 0.293 298 G C -1.692 173.141 174.900 -0.111 0.000 1.402 298 G CA 0.098 45.119 45.100 -0.132 0.000 0.784 298 G HN 0.256 nan 8.290 nan 0.000 0.482 299 V N -2.856 116.931 119.914 -0.211 0.000 3.114 299 V HA 0.910 5.030 4.120 -0.001 0.000 0.308 299 V C -0.588 175.262 176.094 -0.407 0.000 1.168 299 V CA -1.057 61.045 62.300 -0.329 0.000 1.015 299 V CB 1.965 33.428 31.823 -0.600 0.000 1.050 299 V HN 1.161 nan 8.190 nan 0.000 0.433 300 M N 2.933 122.276 119.600 -0.429 0.000 2.326 300 M HA 0.855 5.334 4.480 -0.001 0.000 0.306 300 M C -2.120 173.956 176.300 -0.373 0.000 1.054 300 M CA -0.537 54.578 55.300 -0.308 0.000 0.922 300 M CB 2.020 34.562 32.600 -0.096 0.000 1.632 300 M HN 0.710 nan 8.290 nan 0.000 0.436 301 V N 3.773 123.511 119.914 -0.293 0.000 2.686 301 V HA 0.383 4.503 4.120 -0.001 0.000 0.306 301 V C -0.900 175.108 176.094 -0.144 0.000 1.065 301 V CA -0.775 61.393 62.300 -0.220 0.000 0.894 301 V CB 2.190 33.868 31.823 -0.241 0.000 1.004 301 V HN 0.830 nan 8.190 nan 0.000 0.424 302 E N 2.540 122.673 120.200 -0.112 0.000 2.044 302 E HA 0.489 4.839 4.350 -0.001 0.000 0.282 302 E C -0.396 176.163 176.600 -0.068 0.000 1.031 302 E CA -0.009 56.313 56.400 -0.129 0.000 0.824 302 E CB 1.515 31.120 29.700 -0.158 0.000 1.076 302 E HN 0.637 nan 8.360 nan 0.000 0.395 303 S N 3.372 119.022 115.700 -0.083 0.000 2.570 303 S HA 0.491 4.961 4.470 -0.001 0.000 0.286 303 S C -1.160 173.417 174.600 -0.039 0.000 1.099 303 S CA -0.633 57.582 58.200 0.024 0.000 0.913 303 S CB 1.606 64.885 63.200 0.131 0.000 1.085 303 S HN 0.537 nan 8.310 nan 0.000 0.480 304 H N 1.813 120.939 119.070 0.093 0.000 2.942 304 H HA 0.485 5.041 4.556 -0.001 0.000 0.316 304 H C 0.648 176.177 175.328 0.336 0.000 1.323 304 H CA -0.567 55.511 56.048 0.051 0.000 1.144 304 H CB 0.988 30.696 29.762 -0.091 0.000 1.866 304 H HN 0.600 nan 8.280 nan 0.000 0.545 305 L N 0.249 121.878 121.223 0.677 0.000 2.056 305 L HA 0.007 4.347 4.340 -0.001 0.000 0.207 305 L C 0.412 177.434 176.870 0.253 0.000 1.078 305 L CA 1.043 56.132 54.840 0.415 0.000 0.749 305 L CB 0.003 42.192 42.059 0.217 0.000 0.901 305 L HN 0.053 nan 8.230 nan 0.000 0.433 306 V N -0.240 119.724 119.914 0.083 0.000 2.680 306 V HA 0.165 4.285 4.120 -0.001 0.000 0.309 306 V C -0.032 176.033 176.094 -0.049 0.000 1.052 306 V CA -1.047 61.265 62.300 0.019 0.000 0.908 306 V CB 1.851 33.648 31.823 -0.042 0.000 1.001 306 V HN 0.257 nan 8.190 nan 0.000 0.431 307 E N 2.985 123.141 120.200 -0.074 0.000 2.369 307 E HA 0.599 4.948 4.350 -0.001 0.000 0.255 307 E C 0.588 176.892 176.600 -0.493 0.000 1.172 307 E CA 0.245 56.484 56.400 -0.267 0.000 0.932 307 E CB 0.748 30.353 29.700 -0.159 0.000 1.040 307 E HN 1.252 nan 8.360 nan 0.000 0.454 308 G N 1.210 109.373 108.800 -1.062 0.000 2.553 308 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.242 308 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.242 308 G C -0.659 173.988 174.900 -0.422 0.000 1.277 308 G CA 0.056 44.611 45.100 -0.908 0.000 0.910 308 G HN 1.231 nan 8.290 nan 0.000 0.576 309 N N -0.663 117.888 118.700 -0.247 0.000 3.039 309 N HA 0.631 5.371 4.740 -0.001 0.000 0.257 309 N C -0.789 174.643 175.510 -0.130 0.000 1.497 309 N CA 0.057 53.008 53.050 -0.166 0.000 0.861 309 N CB 1.088 39.505 38.487 -0.117 0.000 1.479 309 N HN 1.509 nan 8.380 nan 0.000 0.547 310 Q N -1.411 118.308 119.800 -0.134 0.000 2.462 310 Q HA 0.657 4.997 4.340 -0.001 0.000 0.285 310 Q C -1.515 174.401 176.000 -0.140 0.000 1.035 310 Q CA -0.955 54.773 55.803 -0.124 0.000 0.799 310 Q CB 1.733 30.390 28.738 -0.135 0.000 1.452 310 Q HN 0.777 nan 8.270 nan 0.000 0.404 311 S N 0.827 116.458 115.700 -0.116 0.000 2.651 311 S HA 0.466 4.936 4.470 -0.001 0.000 0.291 311 S C 0.233 174.744 174.600 -0.147 0.000 1.141 311 S CA -0.717 57.412 58.200 -0.118 0.000 1.027 311 S CB 1.202 64.360 63.200 -0.071 0.000 1.043 311 S HN 0.587 nan 8.310 nan 0.000 0.530 312 L N 1.480 122.605 121.223 -0.164 0.000 2.145 312 L HA 0.285 4.624 4.340 -0.001 0.000 0.201 312 L C 1.987 178.793 176.870 -0.107 0.000 1.075 312 L CA 2.010 56.744 54.840 -0.178 0.000 0.773 312 L CB -1.958 39.961 42.059 -0.233 0.000 0.936 312 L HN 1.055 nan 8.230 nan 0.000 0.451 318 L N 1.458 122.671 121.223 -0.017 0.000 2.453 318 L HA 0.670 5.010 4.340 -0.001 0.000 0.261 318 L C 0.894 177.771 176.870 0.011 0.000 1.179 318 L CA -0.138 54.690 54.840 -0.020 0.000 0.813 318 L CB 0.475 42.522 42.059 -0.020 0.000 1.110 318 L HN 0.712 nan 8.230 nan 0.000 0.466 319 A N 2.299 125.114 122.820 -0.008 0.000 2.363 319 A HA 0.241 4.561 4.320 -0.001 0.000 0.270 319 A C -0.793 176.817 177.584 0.043 0.000 1.121 319 A CA -0.305 51.742 52.037 0.016 0.000 0.800 319 A CB -0.279 18.708 19.000 -0.021 0.000 1.052 319 A HN 0.550 nan 8.150 nan 0.000 0.493 320 Y N 1.888 122.161 120.300 -0.046 0.000 2.497 320 Y HA 0.357 4.906 4.550 -0.001 0.000 0.334 320 Y C 1.416 177.253 175.900 -0.104 0.000 1.199 320 Y CA 1.047 59.114 58.100 -0.055 0.000 1.425 320 Y CB 0.541 38.974 38.460 -0.044 0.000 1.291 320 Y HN 1.426 nan 8.280 nan 0.000 0.562 321 G N 4.135 112.393 108.800 -0.903 0.000 2.233 321 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.270 321 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.270 321 G C 0.012 174.396 174.900 -0.859 0.000 1.011 321 G CA 0.611 45.192 45.100 -0.866 0.000 0.762 321 G HN 0.700 nan 8.290 nan 0.000 0.511 322 K N 0.244 120.310 120.400 -0.556 0.000 2.270 322 K HA 0.576 4.896 4.320 -0.001 0.000 0.255 322 K C 0.581 177.016 176.600 -0.275 0.000 0.936 322 K CA -0.245 55.808 56.287 -0.391 0.000 0.809 322 K CB 1.294 33.666 32.500 -0.213 0.000 1.131 322 K HN 0.158 nan 8.250 nan 0.000 0.427 323 S N 3.219 118.815 115.700 -0.173 0.000 2.558 323 S HA 0.038 4.508 4.470 -0.001 0.000 0.288 323 S C 1.082 175.589 174.600 -0.156 0.000 1.318 323 S CA -0.334 57.847 58.200 -0.031 0.000 1.056 323 S CB 0.087 63.289 63.200 0.004 0.000 0.853 323 S HN 0.589 nan 8.310 nan 0.000 0.505 324 I N 1.843 122.273 120.570 -0.233 0.000 4.018 324 I HA 0.250 4.420 4.170 -0.001 0.000 0.337 324 I C 0.841 176.874 176.117 -0.140 0.000 1.327 324 I CA -0.306 60.797 61.300 -0.328 0.000 1.100 324 I CB -0.259 37.338 38.000 -0.673 0.000 1.025 324 I HN 0.637 nan 8.210 nan 0.000 0.396 325 T N -2.456 112.087 114.554 -0.018 0.000 1.744 325 T HA 0.307 4.656 4.350 -0.001 0.000 0.186 325 T C 0.082 174.802 174.700 0.034 0.000 0.723 325 T CA -0.386 61.755 62.100 0.068 0.000 1.264 325 T CB -0.266 68.711 68.868 0.182 0.000 3.334 325 T HN -0.038 nan 8.240 nan 0.000 0.421 326 D N 2.014 122.442 120.400 0.048 0.000 2.399 326 D HA 0.498 5.138 4.640 -0.001 0.000 0.241 326 D C 0.203 176.486 176.300 -0.029 0.000 1.133 326 D CA 0.067 54.076 54.000 0.015 0.000 0.890 326 D CB 0.750 41.549 40.800 -0.001 0.000 1.201 326 D HN 0.806 nan 8.370 nan 0.000 0.432 327 A N 1.562 124.364 122.820 -0.030 0.000 2.462 327 A HA 0.309 4.628 4.320 -0.001 0.000 0.243 327 A C -0.007 177.516 177.584 -0.101 0.000 1.076 327 A CA -0.176 51.794 52.037 -0.112 0.000 0.773 327 A CB 0.152 19.141 19.000 -0.018 0.000 1.010 327 A HN 0.641 nan 8.150 nan 0.000 0.493 328 C N 1.471 120.636 119.300 -0.226 0.000 2.667 328 C HA 0.657 5.117 4.460 -0.001 0.000 0.323 328 C C 0.483 175.405 174.990 -0.112 0.000 1.214 328 C CA -0.642 58.317 59.018 -0.097 0.000 1.721 328 C CB 0.964 28.680 27.740 -0.041 0.000 2.275 328 C HN 0.863 nan 8.230 nan 0.000 0.491 329 I N 1.073 121.705 120.570 0.104 0.000 2.823 329 I HA 0.639 4.808 4.170 -0.001 0.000 0.290 329 I C 0.677 176.857 176.117 0.104 0.000 1.091 329 I CA 0.196 61.613 61.300 0.195 0.000 1.365 329 I CB 0.100 38.207 38.000 0.177 0.000 1.427 329 I HN 0.703 nan 8.210 nan 0.000 0.583 330 G N 2.531 111.402 108.800 0.118 0.000 2.557 330 G HA2 0.057 4.016 3.960 -0.001 0.000 0.292 330 G HA3 0.057 4.016 3.960 -0.001 0.000 0.292 330 G C 0.173 175.185 174.900 0.186 0.000 1.237 330 G CA -0.688 44.505 45.100 0.154 0.000 0.978 330 G HN 1.032 nan 8.290 nan 0.000 0.498 331 W N -0.131 121.225 121.300 0.095 0.000 2.338 331 W HA -0.131 4.528 4.660 -0.001 0.000 0.304 331 W C 2.070 178.615 176.519 0.044 0.000 1.212 331 W CA 1.827 59.215 57.345 0.071 0.000 1.264 331 W CB 0.109 29.601 29.460 0.053 0.000 1.142 331 W HN 0.829 nan 8.180 nan 0.000 0.512 332 E N 0.147 120.353 120.200 0.010 0.000 2.058 332 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 332 E C 1.684 178.193 176.600 -0.151 0.000 0.997 332 E CA 1.909 58.269 56.400 -0.067 0.000 0.801 332 E CB -0.418 29.309 29.700 0.045 0.000 0.746 332 E HN 0.071 nan 8.360 nan 0.000 0.450 333 D N -0.338 120.012 120.400 -0.083 0.000 2.178 333 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 333 D C 1.909 178.111 176.300 -0.164 0.000 0.980 333 D CA 1.089 55.044 54.000 -0.076 0.000 0.842 333 D CB -0.247 40.559 40.800 0.011 0.000 0.948 333 D HN 0.108 nan 8.370 nan 0.000 0.472 334 T N 0.473 114.858 114.554 -0.282 0.000 2.737 334 T HA -0.164 4.185 4.350 -0.001 0.000 0.265 334 T C 1.573 175.956 174.700 -0.528 0.000 1.038 334 T CA 1.274 63.131 62.100 -0.406 0.000 1.144 334 T CB -0.251 68.279 68.868 -0.562 0.000 0.866 334 T HN 0.224 nan 8.240 nan 0.000 0.434 335 D N 1.205 121.154 120.400 -0.750 0.000 2.123 335 D HA -0.129 4.511 4.640 -0.001 0.000 0.196 335 D C 2.291 178.432 176.300 -0.265 0.000 0.992 335 D CA 1.433 55.112 54.000 -0.533 0.000 0.833 335 D CB -0.082 40.437 40.800 -0.469 0.000 0.954 335 D HN 0.377 nan 8.370 nan 0.000 0.455 336 A N 1.160 123.853 122.820 -0.212 0.000 1.898 336 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 336 A C 2.485 180.012 177.584 -0.096 0.000 1.181 336 A CA 1.159 53.124 52.037 -0.120 0.000 0.620 336 A CB -0.864 18.082 19.000 -0.090 0.000 0.819 336 A HN 0.413 nan 8.150 nan 0.000 0.442 337 L N -0.501 120.660 121.223 -0.103 0.000 2.046 337 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 337 L C 2.308 179.148 176.870 -0.050 0.000 1.077 337 L CA 1.490 56.301 54.840 -0.048 0.000 0.747 337 L CB -0.252 41.797 42.059 -0.018 0.000 0.896 337 L HN 0.396 nan 8.230 nan 0.000 0.432 338 L N -0.399 120.761 121.223 -0.104 0.000 2.046 338 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 338 L C 2.855 179.688 176.870 -0.062 0.000 1.077 338 L CA 1.427 56.212 54.840 -0.092 0.000 0.747 338 L CB -0.481 41.500 42.059 -0.131 0.000 0.896 338 L HN 0.244 nan 8.230 nan 0.000 0.432 339 R N -0.620 119.840 120.500 -0.066 0.000 2.092 339 R HA -0.157 4.183 4.340 -0.001 0.000 0.231 339 R C 2.328 178.610 176.300 -0.030 0.000 1.119 339 R CA 1.093 57.167 56.100 -0.044 0.000 0.970 339 R CB -0.257 30.016 30.300 -0.046 0.000 0.864 339 R HN 0.448 nan 8.270 nan 0.000 0.440 340 Q N 0.560 120.343 119.800 -0.028 0.000 2.061 340 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 340 Q C 2.226 178.226 176.000 -0.000 0.000 0.984 340 Q CA 1.431 57.225 55.803 -0.014 0.000 0.846 340 Q CB -0.110 28.621 28.738 -0.012 0.000 0.902 340 Q HN 0.356 nan 8.270 nan 0.000 0.421 341 L N -0.207 121.022 121.223 0.010 0.000 2.017 341 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 341 L C 2.519 179.389 176.870 0.001 0.000 1.073 341 L CA 1.037 55.890 54.840 0.021 0.000 0.745 341 L CB -0.629 41.440 42.059 0.017 0.000 0.894 341 L HN 0.227 nan 8.230 nan 0.000 0.432 342 A N 0.181 122.993 122.820 -0.012 0.000 1.902 342 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 342 A C 2.056 179.635 177.584 -0.009 0.000 1.181 342 A CA 1.884 53.913 52.037 -0.014 0.000 0.623 342 A CB -0.563 18.425 19.000 -0.019 0.000 0.818 342 A HN 0.443 nan 8.150 nan 0.000 0.443 343 N N 0.456 119.150 118.700 -0.009 0.000 2.166 343 N HA -0.095 4.644 4.740 -0.001 0.000 0.186 343 N C 1.860 177.368 175.510 -0.004 0.000 1.019 343 N CA 1.507 54.552 53.050 -0.007 0.000 0.856 343 N CB -0.564 37.917 38.487 -0.010 0.000 0.993 343 N HN 0.475 nan 8.380 nan 0.000 0.426 344 A N 0.696 123.516 122.820 0.000 0.000 1.933 344 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 344 A C 2.493 180.080 177.584 0.005 0.000 1.175 344 A CA 1.095 53.134 52.037 0.004 0.000 0.628 344 A CB -0.615 18.392 19.000 0.012 0.000 0.814 344 A HN 0.103 nan 8.150 nan 0.000 0.444 345 V N 0.257 120.173 119.914 0.003 0.000 2.307 345 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 345 V C 2.378 178.472 176.094 -0.001 0.000 1.045 345 V CA 2.244 64.544 62.300 0.000 0.000 1.024 345 V CB -0.650 31.170 31.823 -0.004 0.000 0.651 345 V HN 0.532 nan 8.190 nan 0.000 0.449 346 K N 0.163 120.561 120.400 -0.003 0.000 2.209 346 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 346 K C 2.212 178.811 176.600 -0.001 0.000 1.048 346 K CA 1.399 57.684 56.287 -0.003 0.000 0.940 346 K CB -0.305 32.193 32.500 -0.004 0.000 0.729 346 K HN 0.507 nan 8.250 nan 0.000 0.451 347 A N 1.595 124.415 122.820 -0.001 0.000 1.843 347 A HA -0.139 4.181 4.320 -0.001 0.000 0.213 347 A C 2.075 179.660 177.584 0.002 0.000 1.202 347 A CA 1.131 53.168 52.037 0.000 0.000 0.607 347 A CB -0.531 18.469 19.000 0.000 0.000 0.847 347 A HN 0.214 nan 8.150 nan 0.000 0.445 348 R N -0.236 120.266 120.500 0.003 0.000 2.185 348 R HA -0.226 4.114 4.340 -0.001 0.000 0.247 348 R C 2.270 178.572 176.300 0.003 0.000 1.159 348 R CA 1.900 58.003 56.100 0.005 0.000 0.988 348 R CB -0.272 30.032 30.300 0.007 0.000 0.871 348 R HN 0.605 nan 8.270 nan 0.000 0.458 349 R N -0.665 119.836 120.500 0.002 0.000 2.065 349 R HA 0.034 4.374 4.340 -0.001 0.000 0.224 349 R C 0.437 176.737 176.300 0.001 0.000 1.161 349 R CA 1.419 57.519 56.100 0.001 0.000 0.923 349 R CB -0.100 30.200 30.300 -0.000 0.000 0.822 349 R HN 0.366 nan 8.270 nan 0.000 0.437 350 G N 0.000 108.800 108.800 0.000 0.000 5.446 350 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 350 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 350 G CA 0.000 45.100 45.100 0.000 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925