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 3hkz_1_C DATA FIRST_RESID 11 DATA SEQUENCE PYLEEKVKQA SNILPQKIVD DLKNLILNKE IIVTRDEIDK IFDLAIKEYS DATA SEQUENCE EGLIAPGEAI GIVAAQSVGE PGTQMTXXXX XXXXXXXXXX XLGLPRLIEI DATA SEQUENCE VDAKKVPSTP MMTIYLTDEY KRDRDKALEV ARKLEYTKIE NVVSSTSIDI DATA SEQUENCE ASMSIILQLD NEMLKDKGVT VDDVKKAIGR LKLGDFMIEE SEDSTLNINF DATA SEQUENCE ANIDSIAALF KLRDKILNTK IKGIKGIKRA IVQKKGDEYI ILTDGSNLSG DATA SEQUENCE VLSVKGVDVA KVETNNIREI EEVFGIEAAR EIIIREISKV LAEQGLDVDI DATA SEQUENCE RHILLIADVM TRTGIVRQIG RHGVTGEKNS VLARAAFEVT VKHLLDAAAR DATA SEQUENCE GDVEEFKGVV ENIIIGHPIK LGTGMVELTM RPILR 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.162 177.300 -0.230 0.000 1.155 11 P CA 0.000 62.952 63.100 -0.246 0.000 0.800 11 P CB 0.000 31.543 31.700 -0.262 0.000 0.726 12 Y N 1.493 121.791 120.300 -0.003 0.000 2.688 12 Y HA 0.241 4.791 4.550 0.001 0.000 0.311 12 Y C 1.079 176.982 175.900 0.005 0.000 1.185 12 Y CA 0.467 58.568 58.100 0.002 0.000 1.336 12 Y CB -0.093 38.369 38.460 0.004 0.000 1.015 12 Y HN -0.008 nan 8.280 nan 0.000 0.522 13 L N -1.268 120.010 121.223 0.092 0.000 2.861 13 L HA 0.302 4.644 4.340 0.005 0.000 0.290 13 L C 0.673 177.544 176.870 0.002 0.000 1.346 13 L CA 0.023 54.896 54.840 0.055 0.000 0.779 13 L CB 0.520 42.610 42.059 0.052 0.000 1.143 13 L HN -0.064 nan 8.230 nan 0.000 0.548 14 E N 0.663 120.858 120.200 -0.007 0.000 2.046 14 E HA -0.176 4.176 4.350 0.005 0.000 0.190 14 E C 1.807 178.390 176.600 -0.028 0.000 0.982 14 E CA 1.202 57.583 56.400 -0.031 0.000 0.800 14 E CB 0.351 30.027 29.700 -0.039 0.000 0.756 14 E HN 0.586 nan 8.360 nan 0.000 0.449 15 E N 0.943 121.137 120.200 -0.010 0.000 2.112 15 E HA -0.155 4.198 4.350 0.005 0.000 0.190 15 E C 1.440 178.029 176.600 -0.019 0.000 0.979 15 E CA 0.686 57.082 56.400 -0.006 0.000 0.814 15 E CB 0.161 29.869 29.700 0.015 0.000 0.762 15 E HN 0.038 nan 8.360 nan 0.000 0.460 16 K N 0.117 120.502 120.400 -0.025 0.000 2.442 16 K HA -0.115 4.208 4.320 0.005 0.000 0.200 16 K C 1.788 178.269 176.600 -0.199 0.000 1.045 16 K CA 0.680 56.912 56.287 -0.092 0.000 0.937 16 K CB 0.069 32.501 32.500 -0.113 0.000 0.757 16 K HN 0.048 nan 8.250 nan 0.000 0.474 17 V N 0.715 120.548 119.914 -0.135 0.000 2.992 17 V HA -0.100 4.023 4.120 0.005 0.000 0.250 17 V C 1.458 177.506 176.094 -0.077 0.000 1.090 17 V CA 1.104 63.327 62.300 -0.128 0.000 1.101 17 V CB 0.008 31.766 31.823 -0.108 0.000 0.743 17 V HN 0.213 nan 8.190 nan 0.000 0.468 18 K N -0.272 120.098 120.400 -0.050 0.000 2.057 18 K HA -0.191 4.132 4.320 0.005 0.000 0.206 18 K C 2.097 178.690 176.600 -0.012 0.000 1.050 18 K CA 1.805 58.077 56.287 -0.025 0.000 0.935 18 K CB -0.115 32.377 32.500 -0.014 0.000 0.715 18 K HN 0.482 nan 8.250 nan 0.000 0.439 19 Q N 0.241 120.037 119.800 -0.006 0.000 2.204 19 Q HA 0.060 4.403 4.340 0.005 0.000 0.198 19 Q C 1.580 177.602 176.000 0.036 0.000 0.946 19 Q CA 0.679 56.499 55.803 0.029 0.000 0.859 19 Q CB 0.209 28.985 28.738 0.062 0.000 0.946 19 Q HN 0.283 nan 8.270 nan 0.000 0.474 20 A N 0.405 123.203 122.820 -0.036 0.000 2.251 20 A HA 0.046 4.368 4.320 0.005 0.000 0.209 20 A C 1.598 179.152 177.584 -0.049 0.000 1.187 20 A CA 0.737 52.741 52.037 -0.055 0.000 0.823 20 A CB 0.015 18.784 19.000 -0.386 0.000 0.846 20 A HN 0.386 nan 8.150 nan 0.000 0.486 21 S N -1.550 114.128 115.700 -0.038 0.000 2.559 21 S HA 0.092 4.565 4.470 0.005 0.000 0.226 21 S C 1.125 175.732 174.600 0.012 0.000 1.000 21 S CA 0.088 58.276 58.200 -0.020 0.000 0.948 21 S CB -0.271 62.904 63.200 -0.041 0.000 0.870 21 S HN 0.397 nan 8.310 nan 0.000 0.497 22 N N 1.828 120.542 118.700 0.025 0.000 2.376 22 N HA 0.177 4.919 4.740 0.005 0.000 0.177 22 N C 1.449 176.995 175.510 0.060 0.000 1.024 22 N CA 0.601 53.673 53.050 0.036 0.000 0.893 22 N CB -0.140 38.368 38.487 0.034 0.000 0.980 22 N HN 0.343 nan 8.380 nan 0.000 0.439 23 I N 1.440 122.066 120.570 0.093 0.000 2.142 23 I HA -0.216 3.957 4.170 0.005 0.000 0.240 23 I C 2.320 178.534 176.117 0.161 0.000 1.078 23 I CA 0.704 62.091 61.300 0.144 0.000 1.343 23 I CB -0.929 37.213 38.000 0.237 0.000 1.046 23 I HN 0.121 nan 8.210 nan 0.000 0.405 24 L N 1.312 122.637 121.223 0.169 0.000 1.963 24 L HA -0.195 4.148 4.340 0.005 0.000 0.220 24 L C -0.417 176.513 176.870 0.099 0.000 1.076 24 L CA 2.095 57.032 54.840 0.161 0.000 0.772 24 L CB -2.042 40.070 42.059 0.089 0.000 0.892 24 L HN 0.179 nan 8.230 nan 0.000 0.435 25 P HA -0.143 nan 4.420 nan 0.000 0.236 25 P C 0.969 178.290 177.300 0.035 0.000 1.172 25 P CA 1.175 64.299 63.100 0.040 0.000 0.759 25 P CB 0.104 31.820 31.700 0.027 0.000 0.843 26 Q N -0.055 119.769 119.800 0.039 0.000 2.107 26 Q HA 0.049 4.391 4.340 0.005 0.000 0.195 26 Q C 1.032 177.043 176.000 0.019 0.000 0.964 26 Q CA 0.654 56.472 55.803 0.024 0.000 0.833 26 Q CB -0.026 28.724 28.738 0.020 0.000 0.910 26 Q HN 0.076 nan 8.270 nan 0.000 0.465 27 K N 2.044 122.459 120.400 0.026 0.000 2.978 27 K HA 0.043 4.366 4.320 0.005 0.000 0.261 27 K C -0.451 176.174 176.600 0.042 0.000 1.181 27 K CA 0.140 56.437 56.287 0.018 0.000 1.164 27 K CB -0.976 31.526 32.500 0.004 0.000 1.331 27 K HN 0.284 nan 8.250 nan 0.000 0.266 28 I N 1.624 122.211 120.570 0.029 0.000 3.953 28 I HA -0.229 3.943 4.170 0.005 0.000 0.312 28 I C 0.699 176.837 176.117 0.035 0.000 1.168 28 I CA 0.489 61.806 61.300 0.029 0.000 2.049 28 I CB -0.603 37.407 38.000 0.017 0.000 1.682 28 I HN -0.013 nan 8.210 nan 0.000 0.932 29 V N 3.347 123.290 119.914 0.048 0.000 3.140 29 V HA 0.027 4.150 4.120 0.005 0.000 0.379 29 V C 0.561 176.672 176.094 0.029 0.000 1.296 29 V CA -0.539 61.787 62.300 0.044 0.000 1.351 29 V CB -1.081 30.780 31.823 0.063 0.000 1.311 29 V HN 0.703 nan 8.190 nan 0.000 0.508 30 D N 0.675 121.088 120.400 0.023 0.000 2.450 30 D HA 0.047 4.690 4.640 0.005 0.000 0.247 30 D C 0.748 177.054 176.300 0.009 0.000 1.162 30 D CA 0.919 54.929 54.000 0.016 0.000 0.879 30 D CB 1.280 42.088 40.800 0.014 0.000 1.163 30 D HN 0.384 nan 8.370 nan 0.000 0.472 31 D N 1.641 122.044 120.400 0.006 0.000 3.402 31 D HA -0.249 4.394 4.640 0.005 0.000 0.226 31 D C 1.416 177.715 176.300 -0.002 0.000 0.952 31 D CA 0.837 54.837 54.000 0.001 0.000 2.153 31 D CB -1.347 39.453 40.800 -0.000 0.000 1.235 31 D HN 0.402 nan 8.370 nan 0.000 0.550 32 L N 1.758 122.981 121.223 -0.001 0.000 2.351 32 L HA -0.138 4.205 4.340 0.005 0.000 0.220 32 L C 2.733 179.597 176.870 -0.010 0.000 1.127 32 L CA 1.675 56.512 54.840 -0.005 0.000 0.786 32 L CB -0.689 41.368 42.059 -0.002 0.000 0.914 32 L HN 0.340 nan 8.230 nan 0.000 0.443 33 K N 0.948 121.346 120.400 -0.004 0.000 2.009 33 K HA -0.219 4.104 4.320 0.005 0.000 0.210 33 K C 1.725 178.315 176.600 -0.017 0.000 1.049 33 K CA 1.945 58.227 56.287 -0.008 0.000 0.929 33 K CB -0.052 32.449 32.500 0.003 0.000 0.714 33 K HN 0.331 nan 8.250 nan 0.000 0.440 34 N N 1.571 120.264 118.700 -0.013 0.000 2.000 34 N HA -0.202 4.540 4.740 0.005 0.000 0.198 34 N C 2.042 177.540 175.510 -0.020 0.000 1.057 34 N CA 1.682 54.722 53.050 -0.016 0.000 0.858 34 N CB -0.812 37.668 38.487 -0.012 0.000 1.057 34 N HN 0.227 nan 8.380 nan 0.000 0.423 35 L N 0.038 121.250 121.223 -0.018 0.000 2.261 35 L HA -0.085 4.257 4.340 0.005 0.000 0.216 35 L C 2.176 179.031 176.870 -0.025 0.000 1.114 35 L CA 0.466 55.294 54.840 -0.019 0.000 0.777 35 L CB -0.312 41.737 42.059 -0.016 0.000 0.910 35 L HN 0.108 nan 8.230 nan 0.000 0.440 36 I N -0.365 120.188 120.570 -0.029 0.000 2.286 36 I HA -0.262 3.910 4.170 0.005 0.000 0.245 36 I C 2.324 178.415 176.117 -0.044 0.000 1.104 36 I CA 0.974 62.251 61.300 -0.038 0.000 1.397 36 I CB 0.072 38.044 38.000 -0.046 0.000 1.072 36 I HN 0.108 nan 8.210 nan 0.000 0.417 37 L N 0.469 121.667 121.223 -0.042 0.000 2.012 37 L HA -0.246 4.097 4.340 0.005 0.000 0.210 37 L C 1.162 178.009 176.870 -0.039 0.000 1.073 37 L CA 1.876 56.689 54.840 -0.045 0.000 0.748 37 L CB -0.501 41.535 42.059 -0.039 0.000 0.891 37 L HN 0.257 nan 8.230 nan 0.000 0.431 38 N N -0.431 118.250 118.700 -0.032 0.000 2.482 38 N HA -0.045 4.698 4.740 0.005 0.000 0.220 38 N C 0.708 176.202 175.510 -0.027 0.000 1.255 38 N CA 0.183 53.216 53.050 -0.027 0.000 0.850 38 N CB 0.189 38.663 38.487 -0.023 0.000 1.127 38 N HN 0.355 nan 8.380 nan 0.000 0.475 39 K N -0.526 119.856 120.400 -0.031 0.000 2.485 39 K HA 0.102 4.424 4.320 0.005 0.000 0.200 39 K C 1.121 177.703 176.600 -0.030 0.000 1.352 39 K CA 0.009 56.279 56.287 -0.028 0.000 0.953 39 K CB 0.538 33.021 32.500 -0.028 0.000 1.387 39 K HN 0.045 nan 8.250 nan 0.000 0.512 40 E N 1.846 122.023 120.200 -0.038 0.000 2.021 40 E HA -0.219 4.134 4.350 0.005 0.000 0.200 40 E C 2.025 178.604 176.600 -0.035 0.000 1.015 40 E CA 1.314 57.690 56.400 -0.040 0.000 0.824 40 E CB -0.356 29.311 29.700 -0.055 0.000 0.762 40 E HN 0.223 nan 8.360 nan 0.000 0.454 41 I N 0.543 121.091 120.570 -0.037 0.000 2.069 41 I HA -0.265 3.907 4.170 0.005 0.000 0.237 41 I C 2.686 178.787 176.117 -0.027 0.000 1.053 41 I CA 1.474 62.754 61.300 -0.033 0.000 1.311 41 I CB -0.916 37.063 38.000 -0.034 0.000 1.030 41 I HN 0.031 nan 8.210 nan 0.000 0.398 42 I N -0.085 120.470 120.570 -0.025 0.000 2.480 42 I HA -0.068 4.105 4.170 0.005 0.000 0.251 42 I C 1.236 177.342 176.117 -0.018 0.000 1.124 42 I CA 0.519 61.806 61.300 -0.021 0.000 1.444 42 I CB -0.012 37.975 38.000 -0.021 0.000 1.098 42 I HN -0.073 nan 8.210 nan 0.000 0.428 43 V N -0.907 118.996 119.914 -0.018 0.000 3.653 43 V HA 0.078 4.200 4.120 0.005 0.000 0.282 43 V C 0.663 176.749 176.094 -0.013 0.000 0.993 43 V CA -0.724 61.567 62.300 -0.015 0.000 0.986 43 V CB -0.175 31.640 31.823 -0.015 0.000 1.249 43 V HN 0.082 nan 8.190 nan 0.000 0.423 44 T N 2.360 116.908 114.554 -0.010 0.000 2.933 44 T HA 0.071 4.424 4.350 0.005 0.000 0.263 44 T C 0.610 175.306 174.700 -0.007 0.000 0.925 44 T CA 0.018 62.113 62.100 -0.007 0.000 1.156 44 T CB -0.813 68.052 68.868 -0.004 0.000 0.916 44 T HN 0.386 nan 8.240 nan 0.000 0.601 45 R N 3.732 124.228 120.500 -0.008 0.000 2.770 45 R HA -0.053 4.290 4.340 0.005 0.000 0.361 45 R C -0.357 175.945 176.300 0.003 0.000 0.860 45 R CA 0.590 56.685 56.100 -0.007 0.000 1.071 45 R CB -0.239 30.056 30.300 -0.008 0.000 0.907 45 R HN 0.594 nan 8.270 nan 0.000 0.403 46 D N 3.006 123.406 120.400 0.001 0.000 2.772 46 D HA 0.078 4.721 4.640 0.005 0.000 0.326 46 D C -0.680 175.623 176.300 0.006 0.000 1.207 46 D CA -0.321 53.683 54.000 0.007 0.000 0.777 46 D CB 1.046 41.849 40.800 0.005 0.000 1.169 46 D HN 0.224 nan 8.370 nan 0.000 0.506 47 E N 1.659 121.863 120.200 0.007 0.000 2.167 47 E HA 0.257 4.610 4.350 0.005 0.000 0.247 47 E C 1.523 178.134 176.600 0.018 0.000 0.961 47 E CA -0.423 55.978 56.400 0.002 0.000 0.797 47 E CB 1.107 30.795 29.700 -0.020 0.000 1.182 47 E HN 0.323 nan 8.360 nan 0.000 0.437 48 I N 0.681 121.266 120.570 0.025 0.000 2.286 48 I HA -0.227 3.946 4.170 0.005 0.000 0.191 48 I C 1.268 177.420 176.117 0.058 0.000 1.044 48 I CA 0.873 62.195 61.300 0.038 0.000 1.359 48 I CB 0.060 38.078 38.000 0.031 0.000 1.159 48 I HN 0.286 nan 8.210 nan 0.000 0.406 49 D N 0.254 120.699 120.400 0.075 0.000 2.271 49 D HA -0.044 4.598 4.640 0.005 0.000 0.206 49 D C 1.924 178.291 176.300 0.111 0.000 0.967 49 D CA 0.277 54.358 54.000 0.134 0.000 0.867 49 D CB 0.072 40.951 40.800 0.132 0.000 0.960 49 D HN 0.281 nan 8.370 nan 0.000 0.509 50 K N 0.776 121.212 120.400 0.059 0.000 2.495 50 K HA -0.287 4.036 4.320 0.005 0.000 0.209 50 K C 2.146 178.747 176.600 0.002 0.000 0.969 50 K CA 1.997 58.300 56.287 0.027 0.000 0.901 50 K CB -0.982 31.523 32.500 0.009 0.000 1.111 50 K HN 0.279 nan 8.250 nan 0.000 0.506 51 I N -0.582 119.968 120.570 -0.032 0.000 2.074 51 I HA -0.314 3.859 4.170 0.005 0.000 0.238 51 I C 2.390 178.422 176.117 -0.142 0.000 1.037 51 I CA 2.021 63.242 61.300 -0.131 0.000 1.301 51 I CB -0.840 37.023 38.000 -0.228 0.000 1.016 51 I HN 0.028 nan 8.210 nan 0.000 0.400 52 F N 0.995 120.926 119.950 -0.031 0.000 2.146 52 F HA -0.185 4.344 4.527 0.003 0.000 0.298 52 F C 2.208 177.978 175.800 -0.051 0.000 1.096 52 F CA 1.587 59.565 58.000 -0.037 0.000 1.275 52 F CB -0.516 38.480 39.000 -0.007 0.000 1.008 52 F HN 0.059 nan 8.300 nan 0.000 0.480 53 D N 0.155 120.645 120.400 0.149 0.000 2.315 53 D HA -0.186 4.457 4.640 0.005 0.000 0.211 53 D C 1.926 178.236 176.300 0.017 0.000 0.977 53 D CA 0.899 54.941 54.000 0.070 0.000 0.894 53 D CB -0.038 40.791 40.800 0.050 0.000 0.910 53 D HN 0.291 nan 8.370 nan 0.000 0.490 54 L N -1.302 119.912 121.223 -0.016 0.000 2.575 54 L HA 0.338 4.681 4.340 0.005 0.000 0.228 54 L C 1.813 178.608 176.870 -0.126 0.000 1.075 54 L CA 0.216 55.020 54.840 -0.059 0.000 0.867 54 L CB 0.141 42.164 42.059 -0.061 0.000 1.097 54 L HN -0.030 nan 8.230 nan 0.000 0.485 55 A N 0.491 123.229 122.820 -0.137 0.000 1.930 55 A HA -0.063 4.260 4.320 0.005 0.000 0.215 55 A C 1.941 179.198 177.584 -0.546 0.000 1.176 55 A CA 1.019 52.880 52.037 -0.293 0.000 0.632 55 A CB -0.357 18.568 19.000 -0.125 0.000 0.819 55 A HN 0.352 nan 8.150 nan 0.000 0.445 56 I N 0.025 120.484 120.570 -0.185 0.000 2.208 56 I HA -0.193 3.979 4.170 0.005 0.000 0.245 56 I C 2.210 178.269 176.117 -0.096 0.000 1.097 56 I CA 1.667 62.939 61.300 -0.046 0.000 1.363 56 I CB -1.288 36.761 38.000 0.082 0.000 1.051 56 I HN 0.170 nan 8.210 nan 0.000 0.413 57 K N 1.081 121.421 120.400 -0.100 0.000 2.097 57 K HA -0.129 4.194 4.320 0.005 0.000 0.206 57 K C 1.917 178.434 176.600 -0.137 0.000 1.049 57 K CA 0.841 57.085 56.287 -0.073 0.000 0.933 57 K CB -0.283 32.187 32.500 -0.049 0.000 0.717 57 K HN 0.288 nan 8.250 nan 0.000 0.442 58 E N -0.564 119.467 120.200 -0.281 0.000 2.236 58 E HA -0.232 4.121 4.350 0.005 0.000 0.205 58 E C -0.011 176.459 176.600 -0.217 0.000 1.028 58 E CA 1.534 57.739 56.400 -0.324 0.000 0.827 58 E CB -0.161 29.258 29.700 -0.469 0.000 0.735 58 E HN 0.527 nan 8.360 nan 0.000 0.470 59 Y N -1.832 118.483 120.300 0.024 0.000 2.577 59 Y HA 0.396 4.949 4.550 0.004 0.000 0.307 59 Y C 0.790 176.700 175.900 0.017 0.000 0.940 59 Y CA -0.377 57.734 58.100 0.020 0.000 1.132 59 Y CB -0.447 38.026 38.460 0.023 0.000 1.184 59 Y HN -0.065 nan 8.280 nan 0.000 0.611 60 S N -0.771 115.023 115.700 0.155 0.000 2.826 60 S HA 0.037 4.509 4.470 0.005 0.000 0.193 60 S C 1.489 176.131 174.600 0.069 0.000 0.838 60 S CA 0.866 59.131 58.200 0.109 0.000 0.844 60 S CB -0.384 62.863 63.200 0.079 0.000 0.816 60 S HN 0.253 nan 8.310 nan 0.000 0.626 61 E N 1.850 122.075 120.200 0.043 0.000 2.164 61 E HA -0.133 4.220 4.350 0.005 0.000 0.206 61 E C 1.629 178.247 176.600 0.030 0.000 1.032 61 E CA 1.667 58.084 56.400 0.029 0.000 0.832 61 E CB -0.925 28.784 29.700 0.016 0.000 0.742 61 E HN 0.714 nan 8.360 nan 0.000 0.460 62 G N -0.152 108.671 108.800 0.039 0.000 3.234 62 G HA2 0.004 3.967 3.960 0.005 0.000 0.221 62 G HA3 0.004 3.967 3.960 0.005 0.000 0.221 62 G C 0.101 175.027 174.900 0.043 0.000 1.229 62 G CA -0.275 44.847 45.100 0.038 0.000 0.909 62 G HN 0.236 nan 8.290 nan 0.000 0.510 63 L N 0.558 121.807 121.223 0.044 0.000 2.417 63 L HA 0.685 5.028 4.340 0.005 0.000 0.258 63 L C -0.954 175.932 176.870 0.026 0.000 1.088 63 L CA -0.613 54.249 54.840 0.037 0.000 0.975 63 L CB 0.183 42.269 42.059 0.044 0.000 1.341 63 L HN -0.092 nan 8.230 nan 0.000 0.431 64 I N 3.263 123.846 120.570 0.021 0.000 2.647 64 I HA 0.850 5.023 4.170 0.005 0.000 0.295 64 I C -0.314 175.812 176.117 0.015 0.000 1.078 64 I CA -0.381 60.929 61.300 0.017 0.000 1.048 64 I CB 2.161 40.169 38.000 0.014 0.000 1.239 64 I HN 0.565 nan 8.210 nan 0.000 0.421 65 A N 5.179 128.007 122.820 0.014 0.000 2.602 65 A HA 0.999 5.322 4.320 0.005 0.000 0.290 65 A C -2.783 174.809 177.584 0.013 0.000 1.114 65 A CA -0.750 51.294 52.037 0.012 0.000 0.683 65 A CB 1.245 20.252 19.000 0.011 0.000 1.281 65 A HN 0.542 nan 8.150 nan 0.000 0.416 66 P HA 0.887 nan 4.420 nan 0.000 0.340 66 P C -0.232 177.072 177.300 0.008 0.000 1.136 66 P CA 0.151 63.258 63.100 0.012 0.000 0.834 66 P CB 1.452 33.161 31.700 0.015 0.000 1.354 67 G N -0.722 108.082 108.800 0.006 0.000 4.783 67 G HA2 0.335 4.298 3.960 0.005 0.000 0.225 67 G HA3 0.335 4.298 3.960 0.005 0.000 0.225 67 G C -0.455 174.446 174.900 0.001 0.000 1.572 67 G CA -0.041 45.061 45.100 0.003 0.000 1.037 67 G HN 0.784 nan 8.290 nan 0.000 0.487 68 E N -1.183 119.019 120.200 0.003 0.000 2.415 68 E HA 0.768 5.121 4.350 0.005 0.000 0.255 68 E C -0.214 176.386 176.600 -0.000 0.000 0.936 68 E CA -0.718 55.682 56.400 0.001 0.000 0.876 68 E CB 1.149 30.851 29.700 0.003 0.000 1.696 68 E HN 0.579 nan 8.360 nan 0.000 0.435 69 A N 1.713 124.530 122.820 -0.004 0.000 3.249 69 A HA 0.266 4.589 4.320 0.005 0.000 0.297 69 A C 1.270 178.848 177.584 -0.009 0.000 1.302 69 A CA -0.570 51.462 52.037 -0.008 0.000 1.074 69 A CB -0.774 18.218 19.000 -0.014 0.000 1.132 69 A HN 0.573 nan 8.150 nan 0.000 0.575 70 I N -0.484 120.087 120.570 0.001 0.000 2.145 70 I HA -0.222 3.951 4.170 0.005 0.000 0.244 70 I C 1.879 177.988 176.117 -0.014 0.000 1.075 70 I CA 2.144 63.447 61.300 0.006 0.000 1.332 70 I CB -2.189 35.832 38.000 0.035 0.000 1.033 70 I HN 0.338 nan 8.210 nan 0.000 0.410 71 G N 1.951 110.744 108.800 -0.012 0.000 2.783 71 G HA2 -0.370 3.593 3.960 0.005 0.000 0.225 71 G HA3 -0.370 3.593 3.960 0.005 0.000 0.225 71 G C 1.680 176.558 174.900 -0.037 0.000 1.191 71 G CA 2.146 47.232 45.100 -0.022 0.000 0.774 71 G HN 0.500 nan 8.290 nan 0.000 0.632 72 I N 0.943 121.490 120.570 -0.039 0.000 2.142 72 I HA -0.157 4.015 4.170 0.005 0.000 0.240 72 I C 3.002 179.076 176.117 -0.073 0.000 1.078 72 I CA 1.566 62.838 61.300 -0.047 0.000 1.343 72 I CB -0.384 37.594 38.000 -0.037 0.000 1.046 72 I HN 0.216 nan 8.210 nan 0.000 0.405 73 V N -1.350 118.515 119.914 -0.081 0.000 2.913 73 V HA -0.080 4.043 4.120 0.005 0.000 0.260 73 V C 2.241 178.155 176.094 -0.299 0.000 1.098 73 V CA 1.438 63.655 62.300 -0.139 0.000 1.121 73 V CB -1.457 30.311 31.823 -0.092 0.000 0.714 73 V HN 0.324 nan 8.190 nan 0.000 0.487 74 A N 0.757 123.444 122.820 -0.222 0.000 1.903 74 A HA 0.525 4.848 4.320 0.005 0.000 0.213 74 A C 2.106 179.586 177.584 -0.175 0.000 1.185 74 A CA 0.983 52.865 52.037 -0.258 0.000 0.628 74 A CB -0.699 18.291 19.000 -0.016 0.000 0.830 74 A HN 1.026 nan 8.150 nan 0.000 0.446 75 A N -1.093 121.665 122.820 -0.102 0.000 2.728 75 A HA 0.424 4.747 4.320 0.005 0.000 0.258 75 A C 0.968 178.510 177.584 -0.069 0.000 1.454 75 A CA 0.818 52.816 52.037 -0.065 0.000 1.146 75 A CB -0.467 18.506 19.000 -0.045 0.000 0.985 75 A HN 0.636 nan 8.150 nan 0.000 0.603 76 Q N -2.258 117.478 119.800 -0.106 0.000 2.201 76 Q HA 0.040 4.382 4.340 0.005 0.000 0.200 76 Q C 1.217 177.158 176.000 -0.099 0.000 0.710 76 Q CA 0.702 56.453 55.803 -0.087 0.000 0.865 76 Q CB 0.057 28.739 28.738 -0.093 0.000 1.271 76 Q HN 0.435 nan 8.270 nan 0.000 0.435 77 S N -0.233 115.355 115.700 -0.188 0.000 2.528 77 S HA 0.032 4.505 4.470 0.005 0.000 0.219 77 S C 1.292 175.863 174.600 -0.048 0.000 0.985 77 S CA 0.736 58.839 58.200 -0.163 0.000 0.914 77 S CB 0.898 63.832 63.200 -0.443 0.000 0.776 77 S HN 0.295 nan 8.310 nan 0.000 0.526 78 V N 1.488 121.370 119.914 -0.052 0.000 2.992 78 V HA 0.150 4.273 4.120 0.005 0.000 0.250 78 V C 2.090 178.182 176.094 -0.004 0.000 1.090 78 V CA 1.418 63.721 62.300 0.005 0.000 1.101 78 V CB -0.471 31.363 31.823 0.017 0.000 0.743 78 V HN 0.486 nan 8.190 nan 0.000 0.468 79 G N -0.753 108.034 108.800 -0.022 0.000 2.433 79 G HA2 -0.250 3.712 3.960 0.005 0.000 0.216 79 G HA3 -0.250 3.712 3.960 0.005 0.000 0.216 79 G C 1.493 176.388 174.900 -0.007 0.000 1.186 79 G CA 0.916 46.009 45.100 -0.013 0.000 0.779 79 G HN 0.458 nan 8.290 nan 0.000 0.543 80 E N 0.850 121.042 120.200 -0.013 0.000 2.038 80 E HA -0.110 4.243 4.350 0.005 0.000 0.195 80 E C -0.191 176.412 176.600 0.004 0.000 1.000 80 E CA 1.473 57.870 56.400 -0.005 0.000 0.803 80 E CB -0.718 28.977 29.700 -0.007 0.000 0.750 80 E HN 0.369 nan 8.360 nan 0.000 0.448 81 P HA 0.043 nan 4.420 nan 0.000 0.253 81 P C 1.106 178.413 177.300 0.012 0.000 1.281 81 P CA 0.698 63.806 63.100 0.014 0.000 0.792 81 P CB -0.045 31.668 31.700 0.022 0.000 1.193 82 G N 1.331 110.137 108.800 0.010 0.000 2.402 82 G HA2 -0.220 3.743 3.960 0.005 0.000 0.216 82 G HA3 -0.220 3.743 3.960 0.005 0.000 0.216 82 G C 1.501 176.407 174.900 0.009 0.000 1.162 82 G CA 1.469 46.575 45.100 0.010 0.000 0.777 82 G HN 0.411 nan 8.290 nan 0.000 0.539 83 T N -1.930 112.628 114.554 0.007 0.000 3.163 83 T HA 0.107 4.460 4.350 0.005 0.000 0.260 83 T C 1.865 176.568 174.700 0.006 0.000 1.156 83 T CA 0.970 63.074 62.100 0.007 0.000 1.072 83 T CB 0.059 68.930 68.868 0.005 0.000 0.937 83 T HN 0.353 nan 8.240 nan 0.000 0.528 84 Q N -0.130 119.674 119.800 0.007 0.000 2.317 84 Q HA 0.298 4.641 4.340 0.005 0.000 0.220 84 Q C -0.243 175.761 176.000 0.007 0.000 0.873 84 Q CA 0.196 56.003 55.803 0.007 0.000 0.936 84 Q CB 0.368 29.111 28.738 0.009 0.000 1.105 84 Q HN 0.604 nan 8.270 nan 0.000 0.520 85 M N -0.355 119.249 119.600 0.008 0.000 2.472 85 M HA 0.358 4.841 4.480 0.005 0.000 0.331 85 M C -0.096 176.208 176.300 0.006 0.000 1.170 85 M CA -0.087 55.217 55.300 0.007 0.000 1.009 85 M CB 1.845 34.450 32.600 0.008 0.000 1.672 85 M HN -0.315 nan 8.290 nan 0.000 0.453 103 G N 2.147 110.949 108.800 0.003 0.000 2.690 103 G HA2 0.391 4.354 3.960 0.005 0.000 0.239 103 G HA3 0.391 4.354 3.960 0.005 0.000 0.239 103 G C 0.493 175.397 174.900 0.007 0.000 1.233 103 G CA 0.623 45.726 45.100 0.005 0.000 0.847 103 G HN 1.152 nan 8.290 nan 0.000 0.588 104 L N -0.373 120.855 121.223 0.008 0.000 3.810 104 L HA -0.173 4.170 4.340 0.005 0.000 0.076 104 L C -1.223 175.653 176.870 0.011 0.000 4.283 104 L CA 1.842 56.688 54.840 0.010 0.000 0.695 104 L CB -1.738 40.326 42.059 0.009 0.000 3.487 104 L HN 0.537 nan 8.230 nan 0.000 0.985 105 P HA -0.058 nan 4.420 nan 0.000 0.222 105 P C 1.288 178.594 177.300 0.010 0.000 1.153 105 P CA 2.025 65.131 63.100 0.010 0.000 0.798 105 P CB -0.285 31.420 31.700 0.008 0.000 0.796 106 R N -0.065 120.440 120.500 0.008 0.000 2.148 106 R HA -0.010 4.333 4.340 0.005 0.000 0.227 106 R C 2.077 178.382 176.300 0.008 0.000 1.103 106 R CA 0.986 57.090 56.100 0.006 0.000 0.983 106 R CB -1.321 28.981 30.300 0.004 0.000 0.874 106 R HN 0.140 nan 8.270 nan 0.000 0.451 107 L N -0.125 121.104 121.223 0.011 0.000 2.044 107 L HA -0.088 4.255 4.340 0.005 0.000 0.205 107 L C 1.808 178.688 176.870 0.016 0.000 1.075 107 L CA 1.017 55.865 54.840 0.013 0.000 0.747 107 L CB -0.193 41.874 42.059 0.014 0.000 0.903 107 L HN 0.246 nan 8.230 nan 0.000 0.435 108 I N 0.068 120.648 120.570 0.017 0.000 2.142 108 I HA -0.319 3.853 4.170 0.005 0.000 0.240 108 I C 2.288 178.419 176.117 0.022 0.000 1.078 108 I CA 1.468 62.781 61.300 0.022 0.000 1.343 108 I CB -1.340 36.674 38.000 0.023 0.000 1.046 108 I HN 0.346 nan 8.210 nan 0.000 0.405 109 E N 0.401 120.611 120.200 0.018 0.000 2.197 109 E HA -0.283 4.070 4.350 0.005 0.000 0.205 109 E C 2.064 178.674 176.600 0.016 0.000 1.029 109 E CA 1.698 58.108 56.400 0.016 0.000 0.828 109 E CB -0.190 29.516 29.700 0.010 0.000 0.737 109 E HN 0.383 nan 8.360 nan 0.000 0.464 110 I N -0.860 119.719 120.570 0.015 0.000 3.035 110 I HA -0.128 4.045 4.170 0.005 0.000 0.271 110 I C 1.677 177.804 176.117 0.017 0.000 1.190 110 I CA 0.398 61.706 61.300 0.013 0.000 1.472 110 I CB 0.571 38.576 38.000 0.009 0.000 1.116 110 I HN -0.090 nan 8.210 nan 0.000 0.443 111 V N 0.294 120.221 119.914 0.022 0.000 2.346 111 V HA -0.139 3.984 4.120 0.005 0.000 0.244 111 V C 1.898 178.010 176.094 0.031 0.000 1.037 111 V CA 1.722 64.037 62.300 0.025 0.000 1.029 111 V CB -0.793 31.046 31.823 0.027 0.000 0.663 111 V HN 0.319 nan 8.190 nan 0.000 0.454 112 D N -0.022 120.401 120.400 0.038 0.000 2.191 112 D HA 0.364 5.007 4.640 0.005 0.000 0.221 112 D C 1.213 177.536 176.300 0.039 0.000 1.006 112 D CA 1.740 55.769 54.000 0.049 0.000 0.910 112 D CB 0.206 41.042 40.800 0.061 0.000 1.031 112 D HN 0.459 nan 8.370 nan 0.000 0.447 113 A N -0.111 122.728 122.820 0.032 0.000 3.573 113 A HA 0.071 4.394 4.320 0.005 0.000 0.200 113 A C -0.731 176.864 177.584 0.019 0.000 1.303 113 A CA 0.552 52.603 52.037 0.023 0.000 1.173 113 A CB -0.938 18.074 19.000 0.020 0.000 0.814 113 A HN 0.309 nan 8.150 nan 0.000 0.391 114 K N -1.695 118.715 120.400 0.017 0.000 7.654 114 K HA -0.115 4.207 4.320 0.005 0.000 0.627 114 K C -0.248 176.356 176.600 0.007 0.000 2.541 114 K CA 1.022 57.315 56.287 0.011 0.000 1.972 114 K CB -0.259 32.247 32.500 0.010 0.000 2.454 114 K HN 1.369 nan 8.250 nan 0.000 0.316 115 K N 1.970 122.373 120.400 0.005 0.000 2.687 115 K HA 0.019 4.342 4.320 0.005 0.000 0.197 115 K C -0.612 175.989 176.600 0.002 0.000 1.018 115 K CA 1.089 57.378 56.287 0.004 0.000 1.035 115 K CB -0.141 32.361 32.500 0.004 0.000 0.834 115 K HN 0.350 nan 8.250 nan 0.000 0.496 116 V N -0.897 119.019 119.914 0.002 0.000 2.663 116 V HA 0.438 4.561 4.120 0.005 0.000 0.286 116 V C -2.890 173.205 176.094 0.002 0.000 1.085 116 V CA -2.006 60.295 62.300 0.002 0.000 0.916 116 V CB 1.269 33.093 31.823 0.002 0.000 1.039 116 V HN -0.048 nan 8.190 nan 0.000 0.453 117 P HA 0.532 nan 4.420 nan 0.000 0.285 117 P C -0.177 177.123 177.300 0.000 0.000 1.269 117 P CA -0.378 62.722 63.100 0.001 0.000 0.844 117 P CB 1.504 33.203 31.700 -0.002 0.000 1.094 118 S N 0.712 116.413 115.700 0.001 0.000 2.505 118 S HA 0.303 4.776 4.470 0.005 0.000 0.276 118 S C -0.407 174.192 174.600 -0.001 0.000 1.274 118 S CA 0.270 58.470 58.200 0.000 0.000 1.053 118 S CB -1.002 62.199 63.200 0.001 0.000 0.919 118 S HN 0.688 nan 8.310 nan 0.000 0.490 119 T N 2.930 117.483 114.554 -0.002 0.000 3.173 119 T HA -0.087 4.266 4.350 0.005 0.000 0.441 119 T C -2.957 171.740 174.700 -0.006 0.000 0.771 119 T CA -0.625 61.473 62.100 -0.004 0.000 2.303 119 T CB -1.798 67.067 68.868 -0.005 0.000 1.682 119 T HN 0.419 nan 8.240 nan 0.000 0.651 120 P HA 0.519 nan 4.420 nan 0.000 0.280 120 P C -0.139 177.154 177.300 -0.013 0.000 1.386 120 P CA -0.348 62.747 63.100 -0.008 0.000 0.899 120 P CB 0.425 32.123 31.700 -0.003 0.000 1.098 121 M N 4.066 123.654 119.600 -0.019 0.000 2.080 121 M HA 0.387 4.870 4.480 0.005 0.000 0.350 121 M C -0.016 176.261 176.300 -0.038 0.000 1.143 121 M CA 0.039 55.323 55.300 -0.026 0.000 1.064 121 M CB 0.639 33.224 32.600 -0.025 0.000 1.429 121 M HN 0.139 nan 8.290 nan 0.000 0.418 122 M N 2.139 121.713 119.600 -0.042 0.000 2.367 122 M HA 0.553 5.035 4.480 0.005 0.000 0.339 122 M C -0.008 176.240 176.300 -0.086 0.000 1.177 122 M CA -0.575 54.689 55.300 -0.059 0.000 1.068 122 M CB 1.868 34.440 32.600 -0.046 0.000 1.602 122 M HN 0.607 nan 8.290 nan 0.000 0.457 123 T N 0.602 115.079 114.554 -0.128 0.000 2.841 123 T HA 0.789 5.142 4.350 0.005 0.000 0.285 123 T C -0.725 173.790 174.700 -0.308 0.000 0.991 123 T CA -0.760 61.213 62.100 -0.212 0.000 0.966 123 T CB 0.709 69.431 68.868 -0.245 0.000 0.962 123 T HN 0.440 nan 8.240 nan 0.000 0.438 124 I N 2.570 122.966 120.570 -0.290 0.000 2.474 124 I HA 0.462 4.635 4.170 0.005 0.000 0.294 124 I C -0.729 175.227 176.117 -0.268 0.000 1.005 124 I CA -1.146 60.011 61.300 -0.238 0.000 1.113 124 I CB 1.429 39.388 38.000 -0.068 0.000 1.289 124 I HN 0.624 nan 8.210 nan 0.000 0.436 125 Y N 4.743 125.067 120.300 0.040 0.000 2.320 125 Y HA 0.524 5.077 4.550 0.005 0.000 0.324 125 Y C 0.380 176.312 175.900 0.052 0.000 1.190 125 Y CA -0.684 57.444 58.100 0.046 0.000 1.215 125 Y CB 0.799 39.284 38.460 0.041 0.000 1.221 125 Y HN 0.311 nan 8.280 nan 0.000 0.486 126 L N 1.707 123.070 121.223 0.233 0.000 2.475 126 L HA 0.141 4.484 4.340 0.005 0.000 0.253 126 L C 1.410 178.358 176.870 0.130 0.000 1.198 126 L CA -0.270 54.662 54.840 0.152 0.000 0.814 126 L CB 0.502 42.654 42.059 0.155 0.000 1.134 126 L HN 0.999 nan 8.230 nan 0.000 0.478 127 T N -1.558 113.060 114.554 0.107 0.000 1.643 127 T HA -0.413 3.940 4.350 0.005 0.000 0.094 127 T C 0.746 175.493 174.700 0.079 0.000 1.947 127 T CA 1.942 64.098 62.100 0.094 0.000 0.836 127 T CB -0.414 68.524 68.868 0.117 0.000 0.819 127 T HN 0.973 nan 8.240 nan 0.000 0.381 128 D N -1.875 118.564 120.400 0.066 0.000 1.852 128 D HA 0.043 4.685 4.640 0.005 0.000 0.559 128 D C 1.678 177.988 176.300 0.017 0.000 0.873 128 D CA 0.349 54.372 54.000 0.039 0.000 1.045 128 D CB 0.174 40.988 40.800 0.023 0.000 1.579 128 D HN 0.591 nan 8.370 nan 0.000 0.509 129 E N -0.236 119.962 120.200 -0.002 0.000 2.192 129 E HA 0.025 4.378 4.350 0.005 0.000 0.196 129 E C 0.557 177.155 176.600 -0.004 0.000 0.922 129 E CA -0.146 56.214 56.400 -0.066 0.000 0.924 129 E CB 0.150 29.728 29.700 -0.203 0.000 0.911 129 E HN 0.194 nan 8.360 nan 0.000 0.478 130 Y N 1.674 121.991 120.300 0.028 0.000 2.544 130 Y HA 0.044 4.597 4.550 0.005 0.000 0.356 130 Y C 1.587 177.508 175.900 0.035 0.000 1.173 130 Y CA -0.012 58.102 58.100 0.022 0.000 1.318 130 Y CB 0.131 38.593 38.460 0.003 0.000 1.207 130 Y HN -0.020 nan 8.280 nan 0.000 0.490 131 K N 0.532 121.064 120.400 0.220 0.000 2.589 131 K HA -0.092 4.230 4.320 0.005 0.000 0.192 131 K C 2.120 178.919 176.600 0.331 0.000 1.029 131 K CA 0.158 56.580 56.287 0.226 0.000 1.031 131 K CB 0.131 32.742 32.500 0.184 0.000 0.821 131 K HN 0.281 nan 8.250 nan 0.000 0.502 132 R N 0.443 121.114 120.500 0.285 0.000 2.254 132 R HA 0.022 4.365 4.340 0.005 0.000 0.193 132 R C -0.742 175.651 176.300 0.155 0.000 0.929 132 R CA 0.399 56.691 56.100 0.320 0.000 1.038 132 R CB 0.428 30.870 30.300 0.237 0.000 1.009 132 R HN 0.085 nan 8.270 nan 0.000 0.512 133 D N 0.300 120.662 120.400 -0.064 0.000 2.193 133 D HA 0.215 4.858 4.640 0.005 0.000 0.249 133 D C 0.723 176.677 176.300 -0.577 0.000 1.034 133 D CA -0.416 53.416 54.000 -0.280 0.000 0.902 133 D CB 1.581 42.220 40.800 -0.268 0.000 1.182 133 D HN -0.090 nan 8.370 nan 0.000 0.436 134 R N 0.633 120.781 120.500 -0.587 0.000 2.073 134 R HA -0.098 4.245 4.340 0.005 0.000 0.229 134 R C 0.902 177.031 176.300 -0.285 0.000 1.120 134 R CA 0.845 56.648 56.100 -0.495 0.000 0.967 134 R CB 0.114 30.228 30.300 -0.311 0.000 0.862 134 R HN 0.401 nan 8.270 nan 0.000 0.436 135 D N 0.721 120.977 120.400 -0.238 0.000 2.133 135 D HA -0.148 4.494 4.640 0.005 0.000 0.195 135 D C 1.144 177.329 176.300 -0.191 0.000 0.997 135 D CA 1.249 55.134 54.000 -0.191 0.000 0.840 135 D CB 0.049 40.734 40.800 -0.192 0.000 0.947 135 D HN -0.027 nan 8.370 nan 0.000 0.452 136 K N -0.223 120.036 120.400 -0.235 0.000 2.591 136 K HA 0.218 4.541 4.320 0.005 0.000 0.197 136 K C 0.741 177.283 176.600 -0.096 0.000 1.026 136 K CA 0.123 56.297 56.287 -0.189 0.000 1.127 136 K CB 0.760 33.109 32.500 -0.251 0.000 0.871 136 K HN 0.104 nan 8.250 nan 0.000 0.507 137 A N -0.417 122.338 122.820 -0.108 0.000 1.999 137 A HA 0.177 4.500 4.320 0.005 0.000 0.190 137 A C 1.717 179.259 177.584 -0.070 0.000 1.737 137 A CA -0.292 51.705 52.037 -0.068 0.000 1.257 137 A CB -0.015 18.949 19.000 -0.060 0.000 1.401 137 A HN 0.120 nan 8.150 nan 0.000 0.430 138 L N 0.269 121.437 121.223 -0.091 0.000 2.081 138 L HA -0.184 4.159 4.340 0.005 0.000 0.212 138 L C 2.215 179.045 176.870 -0.066 0.000 1.080 138 L CA 1.773 56.567 54.840 -0.078 0.000 0.754 138 L CB -0.331 41.678 42.059 -0.084 0.000 0.893 138 L HN 0.481 nan 8.230 nan 0.000 0.433 139 E N -0.783 119.379 120.200 -0.064 0.000 2.435 139 E HA -0.076 4.277 4.350 0.005 0.000 0.195 139 E C 2.125 178.700 176.600 -0.042 0.000 1.029 139 E CA 0.192 56.561 56.400 -0.051 0.000 0.865 139 E CB 0.375 30.047 29.700 -0.047 0.000 0.833 139 E HN 0.303 nan 8.360 nan 0.000 0.510 140 V N 1.010 120.899 119.914 -0.042 0.000 2.323 140 V HA -0.180 3.943 4.120 0.005 0.000 0.244 140 V C 2.319 178.379 176.094 -0.055 0.000 1.041 140 V CA 1.753 64.034 62.300 -0.032 0.000 1.025 140 V CB -0.516 31.297 31.823 -0.017 0.000 0.656 140 V HN 0.272 nan 8.190 nan 0.000 0.451 141 A N -0.349 122.431 122.820 -0.067 0.000 2.131 141 A HA -0.213 4.110 4.320 0.005 0.000 0.220 141 A C 2.344 179.856 177.584 -0.121 0.000 1.158 141 A CA 1.598 53.576 52.037 -0.098 0.000 0.665 141 A CB -0.521 18.430 19.000 -0.081 0.000 0.795 141 A HN 0.497 nan 8.150 nan 0.000 0.460 142 R N -0.741 119.706 120.500 -0.088 0.000 2.153 142 R HA 0.041 4.384 4.340 0.005 0.000 0.218 142 R C 1.572 177.827 176.300 -0.074 0.000 1.072 142 R CA 1.057 57.110 56.100 -0.078 0.000 0.990 142 R CB -0.050 30.219 30.300 -0.051 0.000 0.889 142 R HN 0.413 nan 8.270 nan 0.000 0.452 143 K N -0.012 120.351 120.400 -0.061 0.000 2.426 143 K HA 0.108 4.431 4.320 0.005 0.000 0.193 143 K C 1.084 177.639 176.600 -0.074 0.000 1.028 143 K CA 0.177 56.456 56.287 -0.014 0.000 1.047 143 K CB 0.409 32.927 32.500 0.029 0.000 0.821 143 K HN 0.087 nan 8.250 nan 0.000 0.513 144 L N 0.425 121.482 121.223 -0.276 0.000 2.564 144 L HA 0.062 4.405 4.340 0.005 0.000 0.158 144 L C 0.735 176.985 176.870 -1.034 0.000 1.506 144 L CA -0.466 53.932 54.840 -0.736 0.000 3.117 144 L CB -0.360 41.468 42.059 -0.385 0.000 2.996 144 L HN 0.117 nan 8.230 nan 0.000 0.992 145 E N 1.391 121.200 120.200 -0.651 0.000 1.867 145 E HA -0.248 4.105 4.350 0.005 0.000 0.164 145 E C -1.214 175.199 176.600 -0.312 0.000 1.355 145 E CA 0.602 56.778 56.400 -0.374 0.000 0.575 145 E CB -1.074 28.507 29.700 -0.198 0.000 1.037 145 E HN 0.222 nan 8.360 nan 0.000 0.286 146 Y N 0.219 120.513 120.300 -0.009 0.000 2.650 146 Y HA 0.020 4.572 4.550 0.005 0.000 0.342 146 Y C 1.383 177.277 175.900 -0.010 0.000 1.110 146 Y CA -0.047 58.048 58.100 -0.009 0.000 1.438 146 Y CB 0.484 38.940 38.460 -0.008 0.000 1.181 146 Y HN -0.096 nan 8.280 nan 0.000 0.526 147 T N 4.173 118.795 114.554 0.114 0.000 2.902 147 T HA 0.556 4.909 4.350 0.005 0.000 0.283 147 T C -0.207 174.525 174.700 0.054 0.000 1.009 147 T CA -1.190 60.944 62.100 0.056 0.000 1.051 147 T CB 1.543 70.425 68.868 0.024 0.000 0.999 147 T HN 0.444 nan 8.240 nan 0.000 0.474 148 K N 0.759 121.179 120.400 0.033 0.000 2.378 148 K HA 0.548 4.871 4.320 0.005 0.000 0.244 148 K C 0.774 177.380 176.600 0.011 0.000 1.039 148 K CA -0.952 55.347 56.287 0.020 0.000 0.863 148 K CB 1.443 33.954 32.500 0.017 0.000 1.326 148 K HN 0.257 nan 8.250 nan 0.000 0.460 149 I N 1.327 121.900 120.570 0.005 0.000 2.264 149 I HA -0.245 3.928 4.170 0.005 0.000 0.248 149 I C 2.039 178.158 176.117 0.003 0.000 1.111 149 I CA 1.550 62.851 61.300 0.003 0.000 1.382 149 I CB -0.093 37.907 38.000 0.001 0.000 1.060 149 I HN 0.677 nan 8.210 nan 0.000 0.418 150 E N 0.551 120.752 120.200 0.002 0.000 2.472 150 E HA -0.181 4.171 4.350 0.005 0.000 0.200 150 E C 1.128 177.727 176.600 -0.001 0.000 1.046 150 E CA 0.710 57.109 56.400 -0.001 0.000 0.871 150 E CB -0.034 29.664 29.700 -0.004 0.000 0.806 150 E HN 0.580 nan 8.360 nan 0.000 0.533 151 N N -0.637 118.064 118.700 0.002 0.000 2.353 151 N HA -0.029 4.714 4.740 0.005 0.000 0.185 151 N C 0.560 176.070 175.510 -0.001 0.000 1.098 151 N CA 0.204 53.255 53.050 0.000 0.000 0.872 151 N CB 1.414 39.903 38.487 0.003 0.000 0.970 151 N HN -0.038 nan 8.380 nan 0.000 0.467 152 V N 0.034 119.948 119.914 -0.000 0.000 3.070 152 V HA 0.350 4.473 4.120 0.005 0.000 0.355 152 V C -0.985 175.109 176.094 0.001 0.000 1.400 152 V CA -0.242 62.058 62.300 -0.000 0.000 1.170 152 V CB 0.612 32.435 31.823 0.000 0.000 1.169 152 V HN -0.086 nan 8.190 nan 0.000 0.554 153 V N 1.521 121.435 119.914 0.001 0.000 2.516 153 V HA 0.386 4.509 4.120 0.005 0.000 0.271 153 V C 1.054 177.148 176.094 -0.000 0.000 0.992 153 V CA 0.675 62.976 62.300 0.002 0.000 0.857 153 V CB 1.816 33.642 31.823 0.005 0.000 1.047 153 V HN 0.554 nan 8.190 nan 0.000 0.455 154 S N 3.195 118.895 115.700 -0.001 0.000 2.562 154 S HA 0.146 4.619 4.470 0.005 0.000 0.221 154 S C 0.631 175.229 174.600 -0.003 0.000 0.975 154 S CA 0.431 58.629 58.200 -0.003 0.000 0.918 154 S CB -0.087 63.112 63.200 -0.003 0.000 0.772 154 S HN 1.370 nan 8.310 nan 0.000 0.531 155 S N -0.268 115.432 115.700 0.000 0.000 2.548 155 S HA 0.693 5.166 4.470 0.005 0.000 0.276 155 S C -0.942 173.661 174.600 0.006 0.000 1.129 155 S CA -0.622 57.579 58.200 0.002 0.000 0.931 155 S CB 1.908 65.110 63.200 0.003 0.000 1.068 155 S HN 0.079 nan 8.310 nan 0.000 0.480 156 T N 2.396 116.954 114.554 0.006 0.000 2.921 156 T HA 0.758 5.111 4.350 0.005 0.000 0.297 156 T C -0.792 173.920 174.700 0.020 0.000 1.013 156 T CA -0.674 61.434 62.100 0.014 0.000 0.990 156 T CB 1.712 70.587 68.868 0.012 0.000 1.023 156 T HN 0.941 nan 8.240 nan 0.000 0.447 157 S N 2.169 117.885 115.700 0.027 0.000 2.542 157 S HA 0.848 5.321 4.470 0.005 0.000 0.293 157 S C -0.989 173.636 174.600 0.043 0.000 1.089 157 S CA -0.871 57.349 58.200 0.033 0.000 0.961 157 S CB 1.446 64.659 63.200 0.022 0.000 1.062 157 S HN 0.459 nan 8.310 nan 0.000 0.483 158 I N 1.932 122.535 120.570 0.055 0.000 2.418 158 I HA 0.283 4.456 4.170 0.005 0.000 0.287 158 I C -0.497 175.633 176.117 0.021 0.000 1.008 158 I CA -0.316 61.015 61.300 0.053 0.000 1.104 158 I CB 1.597 39.661 38.000 0.107 0.000 1.264 158 I HN 0.681 nan 8.210 nan 0.000 0.438 159 D N 7.003 127.400 120.400 -0.006 0.000 2.487 159 D HA 0.060 4.703 4.640 0.005 0.000 0.243 159 D C 1.281 177.557 176.300 -0.039 0.000 1.154 159 D CA 0.321 54.305 54.000 -0.028 0.000 0.876 159 D CB 1.346 42.115 40.800 -0.051 0.000 1.161 159 D HN 0.351 nan 8.370 nan 0.000 0.478 160 I N 1.575 122.125 120.570 -0.034 0.000 3.176 160 I HA -0.112 4.061 4.170 0.005 0.000 0.275 160 I C 1.593 177.675 176.117 -0.058 0.000 1.298 160 I CA 0.387 61.661 61.300 -0.043 0.000 1.445 160 I CB -1.258 36.724 38.000 -0.029 0.000 1.075 160 I HN 0.227 nan 8.210 nan 0.000 0.482 161 A N 1.730 124.510 122.820 -0.067 0.000 3.988 161 A HA 0.328 4.651 4.320 0.005 0.000 0.172 161 A C 1.143 178.659 177.584 -0.113 0.000 1.739 161 A CA 0.887 52.872 52.037 -0.087 0.000 1.323 161 A CB -0.308 18.634 19.000 -0.096 0.000 1.178 161 A HN 0.376 nan 8.150 nan 0.000 0.402 162 S N -2.598 113.008 115.700 -0.158 0.000 2.646 162 S HA 0.246 4.719 4.470 0.005 0.000 0.217 162 S C 0.726 175.172 174.600 -0.256 0.000 0.836 162 S CA -0.244 57.846 58.200 -0.184 0.000 1.094 162 S CB -0.132 62.961 63.200 -0.178 0.000 1.557 162 S HN 0.384 nan 8.310 nan 0.000 0.449 163 M N 1.430 120.905 119.600 -0.208 0.000 2.059 163 M HA -0.052 4.431 4.480 0.005 0.000 0.259 163 M C 1.468 177.677 176.300 -0.152 0.000 1.072 163 M CA 1.976 57.154 55.300 -0.203 0.000 1.117 163 M CB -0.819 31.709 32.600 -0.119 0.000 1.320 163 M HN 0.645 nan 8.290 nan 0.000 0.408 164 S N -1.193 114.446 115.700 -0.101 0.000 3.148 164 S HA 0.349 4.822 4.470 0.005 0.000 0.246 164 S C 0.695 175.274 174.600 -0.035 0.000 1.041 164 S CA -0.407 57.743 58.200 -0.084 0.000 0.813 164 S CB 0.581 63.725 63.200 -0.093 0.000 0.813 164 S HN 0.256 nan 8.310 nan 0.000 0.546 165 I N 3.358 123.922 120.570 -0.010 0.000 2.396 165 I HA 0.274 4.447 4.170 0.005 0.000 0.289 165 I C -0.938 175.197 176.117 0.030 0.000 1.056 165 I CA 0.103 61.419 61.300 0.026 0.000 1.365 165 I CB 0.378 38.413 38.000 0.058 0.000 1.407 165 I HN 0.165 nan 8.210 nan 0.000 0.509 166 I N 7.608 128.195 120.570 0.028 0.000 2.377 166 I HA 0.449 4.622 4.170 0.005 0.000 0.293 166 I C -0.374 175.761 176.117 0.030 0.000 0.987 166 I CA -0.450 60.866 61.300 0.026 0.000 1.185 166 I CB 1.305 39.316 38.000 0.017 0.000 1.341 166 I HN 0.395 nan 8.210 nan 0.000 0.455 167 L N 5.671 126.912 121.223 0.029 0.000 2.322 167 L HA 0.585 4.928 4.340 0.005 0.000 0.252 167 L C -0.750 176.132 176.870 0.019 0.000 1.055 167 L CA -0.584 54.271 54.840 0.025 0.000 0.849 167 L CB 1.660 43.736 42.059 0.029 0.000 1.446 167 L HN 0.448 nan 8.230 nan 0.000 0.416 168 Q N 1.127 120.935 119.800 0.014 0.000 2.295 168 Q HA 0.461 4.803 4.340 0.005 0.000 0.259 168 Q C -1.428 174.577 176.000 0.008 0.000 0.966 168 Q CA -0.779 55.030 55.803 0.011 0.000 0.763 168 Q CB 2.695 31.438 28.738 0.009 0.000 1.283 168 Q HN 0.357 nan 8.270 nan 0.000 0.445 169 L N 1.608 122.836 121.223 0.008 0.000 2.483 169 L HA -0.007 4.335 4.340 0.005 0.000 0.277 169 L C 0.714 177.586 176.870 0.003 0.000 1.248 169 L CA 1.043 55.886 54.840 0.006 0.000 0.825 169 L CB 0.193 42.255 42.059 0.005 0.000 1.096 169 L HN 0.569 nan 8.230 nan 0.000 0.512 170 D N -0.418 119.983 120.400 0.001 0.000 2.451 170 D HA 0.150 4.792 4.640 0.005 0.000 0.259 170 D C 0.133 176.433 176.300 -0.001 0.000 1.201 170 D CA -0.068 53.932 54.000 -0.001 0.000 1.028 170 D CB 1.002 41.801 40.800 -0.002 0.000 1.095 170 D HN 0.423 nan 8.370 nan 0.000 0.539 171 N N -0.445 118.254 118.700 -0.002 0.000 2.509 171 N HA -0.019 4.724 4.740 0.005 0.000 0.254 171 N C 1.094 176.601 175.510 -0.005 0.000 1.064 171 N CA -0.090 52.958 53.050 -0.003 0.000 0.865 171 N CB 0.348 38.834 38.487 -0.002 0.000 1.659 171 N HN 0.439 nan 8.380 nan 0.000 0.495 172 E N 0.455 120.652 120.200 -0.005 0.000 2.077 172 E HA -0.070 4.283 4.350 0.005 0.000 0.193 172 E C 1.097 177.692 176.600 -0.008 0.000 0.989 172 E CA 1.091 57.487 56.400 -0.007 0.000 0.800 172 E CB 0.117 29.814 29.700 -0.006 0.000 0.746 172 E HN 0.101 nan 8.360 nan 0.000 0.452 173 M N 0.234 119.829 119.600 -0.008 0.000 2.371 173 M HA 0.109 4.592 4.480 0.005 0.000 0.246 173 M C 1.579 177.874 176.300 -0.009 0.000 1.103 173 M CA 0.005 55.299 55.300 -0.009 0.000 1.010 173 M CB 0.518 33.113 32.600 -0.009 0.000 1.457 173 M HN 0.088 nan 8.290 nan 0.000 0.486 174 L N -0.293 120.926 121.223 -0.007 0.000 2.005 174 L HA -0.158 4.185 4.340 0.005 0.000 0.207 174 L C 2.087 178.952 176.870 -0.009 0.000 1.072 174 L CA 1.819 56.655 54.840 -0.006 0.000 0.744 174 L CB -0.310 41.747 42.059 -0.004 0.000 0.895 174 L HN 0.172 nan 8.230 nan 0.000 0.433 175 K N -0.420 119.974 120.400 -0.010 0.000 2.103 175 K HA -0.172 4.151 4.320 0.005 0.000 0.204 175 K C 1.730 178.320 176.600 -0.016 0.000 1.052 175 K CA 1.575 57.855 56.287 -0.012 0.000 0.945 175 K CB -0.052 32.441 32.500 -0.011 0.000 0.722 175 K HN 0.362 nan 8.250 nan 0.000 0.443 176 D N 0.573 120.963 120.400 -0.016 0.000 2.123 176 D HA -0.122 4.521 4.640 0.005 0.000 0.196 176 D C 0.615 176.900 176.300 -0.025 0.000 0.992 176 D CA 1.374 55.362 54.000 -0.020 0.000 0.833 176 D CB 0.204 40.993 40.800 -0.018 0.000 0.954 176 D HN 0.028 nan 8.370 nan 0.000 0.455 177 K N -0.909 119.477 120.400 -0.023 0.000 2.681 177 K HA 0.349 4.672 4.320 0.005 0.000 0.211 177 K C 0.388 176.973 176.600 -0.024 0.000 1.075 177 K CA 0.153 56.424 56.287 -0.027 0.000 1.141 177 K CB 0.926 33.411 32.500 -0.025 0.000 0.896 177 K HN 0.111 nan 8.250 nan 0.000 0.470 178 G N 1.055 109.841 108.800 -0.023 0.000 2.225 178 G HA2 -0.227 3.736 3.960 0.005 0.000 0.264 178 G HA3 -0.227 3.736 3.960 0.005 0.000 0.264 178 G C -0.404 174.487 174.900 -0.014 0.000 1.060 178 G CA 0.348 45.436 45.100 -0.021 0.000 0.833 178 G HN 0.313 nan 8.290 nan 0.000 0.498 179 V N 0.140 120.047 119.914 -0.011 0.000 2.488 179 V HA 0.725 4.847 4.120 0.005 0.000 0.293 179 V C 0.284 176.375 176.094 -0.006 0.000 1.027 179 V CA 0.212 62.508 62.300 -0.007 0.000 0.862 179 V CB 1.921 33.741 31.823 -0.004 0.000 1.008 179 V HN 0.464 nan 8.190 nan 0.000 0.428 180 T N 4.761 119.312 114.554 -0.005 0.000 3.540 180 T HA 0.308 4.661 4.350 0.005 0.000 0.269 180 T C -0.048 174.651 174.700 -0.002 0.000 1.481 180 T CA -0.019 62.078 62.100 -0.004 0.000 1.224 180 T CB -0.369 68.496 68.868 -0.005 0.000 1.192 180 T HN 1.200 nan 8.240 nan 0.000 0.756 181 V N 1.573 121.486 119.914 -0.001 0.000 5.998 181 V HA -0.159 3.963 4.120 0.005 0.000 0.253 181 V C 0.680 176.774 176.094 -0.000 0.000 0.630 181 V CA 0.277 62.577 62.300 0.000 0.000 0.750 181 V CB -1.328 30.497 31.823 0.002 0.000 0.744 181 V HN 0.777 nan 8.190 nan 0.000 0.481 182 D N 0.957 121.356 120.400 -0.001 0.000 2.325 182 D HA 0.045 4.688 4.640 0.005 0.000 0.225 182 D C 1.229 177.527 176.300 -0.003 0.000 1.096 182 D CA 0.149 54.149 54.000 -0.001 0.000 0.844 182 D CB 0.403 41.203 40.800 -0.000 0.000 0.925 182 D HN 0.687 nan 8.370 nan 0.000 0.513 183 D N 0.145 120.543 120.400 -0.002 0.000 2.340 183 D HA -0.032 4.611 4.640 0.005 0.000 0.220 183 D C 1.369 177.667 176.300 -0.004 0.000 1.039 183 D CA 0.161 54.159 54.000 -0.005 0.000 0.866 183 D CB 1.424 42.223 40.800 -0.001 0.000 0.913 183 D HN 0.054 nan 8.370 nan 0.000 0.523 184 V N 0.205 120.118 119.914 -0.002 0.000 3.319 184 V HA 0.098 4.221 4.120 0.005 0.000 0.317 184 V C 0.936 177.029 176.094 -0.002 0.000 1.411 184 V CA 0.433 62.733 62.300 0.000 0.000 1.112 184 V CB 0.195 32.021 31.823 0.005 0.000 1.031 184 V HN -0.144 nan 8.190 nan 0.000 0.448 185 K N 0.048 120.445 120.400 -0.005 0.000 2.511 185 K HA 0.385 4.708 4.320 0.005 0.000 0.209 185 K C 0.731 177.324 176.600 -0.012 0.000 1.301 185 K CA 0.285 56.569 56.287 -0.006 0.000 0.967 185 K CB 0.675 33.173 32.500 -0.004 0.000 1.109 185 K HN 0.109 nan 8.250 nan 0.000 0.561 186 K N 0.092 120.482 120.400 -0.015 0.000 3.206 186 K HA 0.376 4.699 4.320 0.005 0.000 0.180 186 K C -0.406 176.172 176.600 -0.036 0.000 1.088 186 K CA -0.039 56.233 56.287 -0.024 0.000 0.872 186 K CB 1.477 33.966 32.500 -0.018 0.000 0.976 186 K HN 0.047 nan 8.250 nan 0.000 0.564 187 A N 0.349 123.143 122.820 -0.042 0.000 2.324 187 A HA 0.174 4.496 4.320 0.005 0.000 0.220 187 A C 1.152 178.671 177.584 -0.109 0.000 1.209 187 A CA 0.046 52.044 52.037 -0.064 0.000 0.918 187 A CB 0.023 19.000 19.000 -0.037 0.000 0.959 187 A HN 0.288 nan 8.150 nan 0.000 0.507 188 I N -1.460 119.059 120.570 -0.085 0.000 4.097 188 I HA 0.469 4.642 4.170 0.005 0.000 0.198 188 I C 2.136 178.174 176.117 -0.132 0.000 1.006 188 I CA 1.231 62.472 61.300 -0.099 0.000 1.446 188 I CB -0.920 37.051 38.000 -0.049 0.000 1.316 188 I HN 0.337 nan 8.210 nan 0.000 0.425 189 G N -1.199 107.550 108.800 -0.085 0.000 3.131 189 G HA2 -0.065 3.898 3.960 0.005 0.000 0.198 189 G HA3 -0.065 3.898 3.960 0.005 0.000 0.198 189 G C 0.590 175.463 174.900 -0.046 0.000 1.435 189 G CA 0.208 45.262 45.100 -0.077 0.000 1.016 189 G HN 0.523 nan 8.290 nan 0.000 0.499 190 R N -1.619 118.858 120.500 -0.039 0.000 3.431 190 R HA 0.298 4.640 4.340 0.005 0.000 0.267 190 R C 1.101 177.403 176.300 0.004 0.000 0.910 190 R CA 0.031 56.124 56.100 -0.013 0.000 0.782 190 R CB -0.857 29.439 30.300 -0.006 0.000 1.663 190 R HN 0.587 nan 8.270 nan 0.000 0.451 191 L N 0.861 122.095 121.223 0.017 0.000 3.637 191 L HA -0.417 3.926 4.340 0.005 0.000 0.119 191 L C 1.042 177.945 176.870 0.055 0.000 3.802 191 L CA 3.190 58.051 54.840 0.033 0.000 1.267 191 L CB -0.528 41.553 42.059 0.036 0.000 3.122 191 L HN 0.880 nan 8.230 nan 0.000 0.622 192 K N -2.035 118.418 120.400 0.088 0.000 2.659 192 K HA 0.202 4.525 4.320 0.005 0.000 0.161 192 K C 0.411 177.164 176.600 0.254 0.000 1.250 192 K CA -0.074 56.306 56.287 0.154 0.000 1.148 192 K CB -0.617 31.955 32.500 0.119 0.000 1.018 192 K HN 0.265 nan 8.250 nan 0.000 0.487 193 L N 1.587 122.943 121.223 0.221 0.000 4.215 193 L HA -0.404 3.938 4.340 0.005 0.000 0.492 193 L C 0.755 177.754 176.870 0.214 0.000 1.049 193 L CA 1.548 56.553 54.840 0.273 0.000 0.848 193 L CB -1.111 41.174 42.059 0.376 0.000 1.814 193 L HN 0.911 nan 8.230 nan 0.000 0.927 194 G N -2.242 106.616 108.800 0.097 0.000 3.178 194 G HA2 -0.239 3.724 3.960 0.005 0.000 0.200 194 G HA3 -0.239 3.724 3.960 0.005 0.000 0.200 194 G C 0.365 175.248 174.900 -0.028 0.000 1.831 194 G CA 0.136 45.230 45.100 -0.009 0.000 1.470 194 G HN 0.340 nan 8.290 nan 0.000 0.591 195 D N -1.041 119.303 120.400 -0.093 0.000 3.001 195 D HA 0.300 4.942 4.640 0.005 0.000 0.183 195 D C 0.236 176.570 176.300 0.057 0.000 1.502 195 D CA 0.485 54.455 54.000 -0.050 0.000 1.490 195 D CB 0.353 41.087 40.800 -0.110 0.000 1.274 195 D HN 0.405 nan 8.370 nan 0.000 0.269 196 F N 1.433 121.396 119.950 0.023 0.000 2.221 196 F HA -0.193 4.337 4.527 0.005 0.000 0.229 196 F C 0.182 175.996 175.800 0.022 0.000 1.032 196 F CA 0.375 58.387 58.000 0.020 0.000 0.913 196 F CB -0.933 38.077 39.000 0.016 0.000 1.124 196 F HN 0.106 nan 8.300 nan 0.000 0.788 197 M N 4.706 124.407 119.600 0.169 0.000 2.065 197 M HA 0.338 4.821 4.480 0.005 0.000 0.332 197 M C -0.457 175.907 176.300 0.107 0.000 0.988 197 M CA -0.574 54.797 55.300 0.117 0.000 0.944 197 M CB 0.530 33.180 32.600 0.083 0.000 1.357 197 M HN 0.221 nan 8.290 nan 0.000 0.388 198 I N 2.985 123.619 120.570 0.106 0.000 2.389 198 I HA 0.004 4.177 4.170 0.005 0.000 0.295 198 I C 0.660 176.811 176.117 0.057 0.000 1.117 198 I CA 0.481 61.830 61.300 0.082 0.000 1.317 198 I CB -0.133 37.906 38.000 0.065 0.000 1.431 198 I HN 0.402 nan 8.210 nan 0.000 0.521 199 E N 6.849 127.080 120.200 0.052 0.000 2.014 199 E HA 0.166 4.519 4.350 0.005 0.000 0.275 199 E C -0.442 176.178 176.600 0.032 0.000 0.997 199 E CA -0.411 56.014 56.400 0.041 0.000 0.804 199 E CB 0.527 30.252 29.700 0.041 0.000 1.090 199 E HN 0.505 nan 8.360 nan 0.000 0.401 200 E N 1.982 122.198 120.200 0.027 0.000 2.383 200 E HA 0.030 4.382 4.350 0.005 0.000 0.257 200 E C -0.237 176.374 176.600 0.019 0.000 1.079 200 E CA 0.287 56.700 56.400 0.021 0.000 0.934 200 E CB 0.854 30.565 29.700 0.018 0.000 0.978 200 E HN 0.249 nan 8.360 nan 0.000 0.462 201 S N 2.384 118.095 115.700 0.018 0.000 2.589 201 S HA 0.235 4.708 4.470 0.005 0.000 0.272 201 S C -0.420 174.188 174.600 0.012 0.000 1.096 201 S CA -0.746 57.463 58.200 0.015 0.000 0.985 201 S CB 0.623 63.833 63.200 0.016 0.000 1.278 201 S HN 0.386 nan 8.310 nan 0.000 0.528 202 E N 1.692 121.899 120.200 0.011 0.000 2.070 202 E HA 0.408 4.760 4.350 0.005 0.000 0.261 202 E C -0.628 175.977 176.600 0.008 0.000 0.926 202 E CA 0.044 56.449 56.400 0.009 0.000 0.760 202 E CB 0.714 30.419 29.700 0.008 0.000 1.133 202 E HN 0.505 nan 8.360 nan 0.000 0.420 203 D N -0.092 120.312 120.400 0.008 0.000 2.884 203 D HA -0.203 4.439 4.640 0.005 0.000 0.186 203 D C 0.253 176.559 176.300 0.010 0.000 1.520 203 D CA 1.970 55.974 54.000 0.007 0.000 1.997 203 D CB -1.064 39.739 40.800 0.006 0.000 1.362 203 D HN 0.496 nan 8.370 nan 0.000 0.474 204 S N -1.039 114.668 115.700 0.011 0.000 2.652 204 S HA 0.670 5.142 4.470 0.005 0.000 0.270 204 S C -0.028 174.583 174.600 0.018 0.000 1.243 204 S CA 0.320 58.529 58.200 0.014 0.000 0.999 204 S CB 2.249 65.458 63.200 0.014 0.000 0.973 204 S HN 0.164 nan 8.310 nan 0.000 0.544 205 T N 2.529 117.096 114.554 0.022 0.000 3.160 205 T HA 0.348 4.701 4.350 0.005 0.000 0.346 205 T C -0.288 174.433 174.700 0.035 0.000 1.027 205 T CA -0.467 61.650 62.100 0.028 0.000 1.287 205 T CB -0.005 68.880 68.868 0.028 0.000 0.997 205 T HN 0.472 nan 8.240 nan 0.000 0.518 206 L N 1.899 123.142 121.223 0.033 0.000 2.475 206 L HA 0.524 4.867 4.340 0.005 0.000 0.212 206 L C 0.978 177.875 176.870 0.045 0.000 1.204 206 L CA -0.272 54.587 54.840 0.032 0.000 0.843 206 L CB 0.351 42.424 42.059 0.023 0.000 1.360 206 L HN 0.486 nan 8.230 nan 0.000 0.527 207 N N -0.600 118.121 118.700 0.034 0.000 2.329 207 N HA 0.440 5.183 4.740 0.005 0.000 0.282 207 N C -1.587 173.930 175.510 0.012 0.000 1.198 207 N CA -0.581 52.492 53.050 0.039 0.000 0.790 207 N CB 2.465 40.979 38.487 0.045 0.000 1.579 207 N HN 0.194 nan 8.380 nan 0.000 0.475 208 I N 2.150 122.735 120.570 0.025 0.000 2.354 208 I HA 0.283 4.456 4.170 0.005 0.000 0.292 208 I C -0.301 175.811 176.117 -0.007 0.000 0.989 208 I CA -0.298 61.021 61.300 0.031 0.000 1.188 208 I CB 0.955 39.017 38.000 0.104 0.000 1.342 208 I HN 0.435 nan 8.210 nan 0.000 0.457 209 N N 6.073 124.739 118.700 -0.057 0.000 2.628 209 N HA 0.146 4.889 4.740 0.005 0.000 0.299 209 N C 0.611 176.078 175.510 -0.071 0.000 1.834 209 N CA -0.130 52.869 53.050 -0.086 0.000 0.871 209 N CB 0.653 39.052 38.487 -0.148 0.000 1.377 209 N HN 0.389 nan 8.380 nan 0.000 0.493 210 F N 1.986 121.909 119.950 -0.046 0.000 1.990 210 F HA 0.057 4.587 4.527 0.005 0.000 0.293 210 F C 1.674 177.451 175.800 -0.038 0.000 1.216 210 F CA 0.763 58.742 58.000 -0.035 0.000 1.155 210 F CB -0.342 38.643 39.000 -0.025 0.000 0.979 210 F HN 0.095 nan 8.300 nan 0.000 0.487 211 A N 1.467 124.417 122.820 0.218 0.000 2.415 211 A HA -0.241 4.082 4.320 0.005 0.000 0.290 211 A C -0.052 177.560 177.584 0.047 0.000 0.912 211 A CA 0.589 52.680 52.037 0.090 0.000 1.181 211 A CB -1.056 17.975 19.000 0.052 0.000 0.728 211 A HN 0.641 nan 8.150 nan 0.000 0.348 212 N N 0.241 118.962 118.700 0.035 0.000 2.366 212 N HA 0.552 5.295 4.740 0.005 0.000 0.277 212 N C 0.936 176.447 175.510 0.002 0.000 1.275 212 N CA -0.086 52.974 53.050 0.017 0.000 0.964 212 N CB 0.148 38.645 38.487 0.018 0.000 1.167 212 N HN 0.750 nan 8.380 nan 0.000 0.568 213 I N -1.287 119.281 120.570 -0.003 0.000 5.699 213 I HA -0.314 3.859 4.170 0.005 0.000 0.195 213 I C -0.682 175.427 176.117 -0.013 0.000 1.815 213 I CA 0.776 62.072 61.300 -0.007 0.000 2.028 213 I CB -1.520 36.479 38.000 -0.002 0.000 3.376 213 I HN 0.696 nan 8.210 nan 0.000 0.177 214 D N -0.534 119.852 120.400 -0.023 0.000 2.615 214 D HA 0.221 4.863 4.640 0.005 0.000 0.274 214 D C 0.202 176.467 176.300 -0.058 0.000 1.512 214 D CA 0.560 54.539 54.000 -0.036 0.000 0.803 214 D CB 0.103 40.881 40.800 -0.036 0.000 1.182 214 D HN 0.295 nan 8.370 nan 0.000 0.473 215 S N 0.636 116.303 115.700 -0.055 0.000 2.775 215 S HA 0.622 5.095 4.470 0.005 0.000 0.277 215 S C -1.038 173.525 174.600 -0.060 0.000 1.156 215 S CA -0.755 57.403 58.200 -0.070 0.000 1.081 215 S CB 0.118 63.262 63.200 -0.094 0.000 1.054 215 S HN 0.213 nan 8.310 nan 0.000 0.482 216 I N 3.925 124.460 120.570 -0.059 0.000 2.495 216 I HA 0.640 4.813 4.170 0.005 0.000 0.277 216 I C 0.770 176.844 176.117 -0.072 0.000 1.045 216 I CA -0.326 60.939 61.300 -0.058 0.000 1.135 216 I CB 0.739 38.713 38.000 -0.044 0.000 1.241 216 I HN 1.075 nan 8.210 nan 0.000 0.469 217 A N 5.063 127.830 122.820 -0.088 0.000 5.813 217 A HA -0.077 4.246 4.320 0.005 0.000 0.291 217 A C 1.267 178.770 177.584 -0.135 0.000 1.970 217 A CA 0.892 52.859 52.037 -0.117 0.000 0.717 217 A CB -1.600 17.329 19.000 -0.118 0.000 1.222 217 A HN 2.354 nan 8.150 nan 0.000 0.377 218 A N -3.688 119.019 122.820 -0.188 0.000 2.261 218 A HA -0.027 4.295 4.320 0.005 0.000 0.282 218 A C 0.660 178.166 177.584 -0.130 0.000 1.403 218 A CA 1.600 53.520 52.037 -0.195 0.000 0.753 218 A CB -1.602 17.333 19.000 -0.108 0.000 1.125 218 A HN 2.029 nan 8.150 nan 0.000 0.358 219 L N -0.631 120.494 121.223 -0.162 0.000 2.492 219 L HA 0.159 4.502 4.340 0.005 0.000 0.223 219 L C 1.955 178.930 176.870 0.175 0.000 1.132 219 L CA 1.337 56.174 54.840 -0.005 0.000 0.850 219 L CB -0.511 41.552 42.059 0.006 0.000 0.966 219 L HN 0.741 nan 8.230 nan 0.000 0.454 220 F N -0.540 119.412 119.950 0.004 0.000 2.664 220 F HA -0.159 4.371 4.527 0.005 0.000 0.297 220 F C 1.703 177.511 175.800 0.014 0.000 1.164 220 F CA 0.444 58.449 58.000 0.009 0.000 1.472 220 F CB -0.039 38.963 39.000 0.004 0.000 1.108 220 F HN 0.088 nan 8.300 nan 0.000 0.596 221 K N -0.163 120.347 120.400 0.184 0.000 2.501 221 K HA 0.208 4.530 4.320 0.005 0.000 0.204 221 K C 0.159 176.820 176.600 0.101 0.000 1.067 221 K CA -0.051 56.306 56.287 0.116 0.000 1.060 221 K CB 0.709 33.260 32.500 0.085 0.000 0.873 221 K HN 0.140 nan 8.250 nan 0.000 0.540 222 L N 0.196 121.488 121.223 0.116 0.000 3.202 222 L HA 0.309 4.652 4.340 0.005 0.000 0.278 222 L C 1.067 178.036 176.870 0.164 0.000 1.268 222 L CA 0.155 55.079 54.840 0.139 0.000 1.034 222 L CB 0.490 42.612 42.059 0.105 0.000 1.407 222 L HN -0.025 nan 8.230 nan 0.000 0.581 223 R N -1.569 119.015 120.500 0.140 0.000 2.650 223 R HA 0.071 4.413 4.340 0.005 0.000 0.212 223 R C 1.259 177.605 176.300 0.076 0.000 0.904 223 R CA 0.244 56.418 56.100 0.123 0.000 1.021 223 R CB 0.450 30.839 30.300 0.149 0.000 1.519 223 R HN 0.124 nan 8.270 nan 0.000 0.639 224 D N 1.171 121.611 120.400 0.067 0.000 2.097 224 D HA -0.108 4.535 4.640 0.005 0.000 0.195 224 D C 0.740 177.060 176.300 0.033 0.000 0.989 224 D CA 1.153 55.175 54.000 0.036 0.000 0.827 224 D CB 0.234 41.054 40.800 0.033 0.000 0.966 224 D HN -0.016 nan 8.370 nan 0.000 0.456 225 K N -0.119 120.311 120.400 0.049 0.000 2.878 225 K HA 0.091 4.413 4.320 0.005 0.000 0.242 225 K C 0.591 177.203 176.600 0.019 0.000 0.985 225 K CA 0.065 56.372 56.287 0.033 0.000 1.168 225 K CB 0.013 32.541 32.500 0.048 0.000 0.993 225 K HN 0.337 nan 8.250 nan 0.000 0.476 226 I N -1.761 118.824 120.570 0.024 0.000 4.399 226 I HA -0.087 4.086 4.170 0.005 0.000 0.301 226 I C 1.012 177.131 176.117 0.003 0.000 1.198 226 I CA 0.093 61.398 61.300 0.009 0.000 1.315 226 I CB 0.317 38.346 38.000 0.048 0.000 1.452 226 I HN 0.023 nan 8.210 nan 0.000 0.457 227 L N 0.694 121.923 121.223 0.010 0.000 2.265 227 L HA 0.144 4.487 4.340 0.005 0.000 0.195 227 L C 1.686 178.556 176.870 -0.000 0.000 1.083 227 L CA 1.481 56.323 54.840 0.004 0.000 0.798 227 L CB -0.479 41.581 42.059 0.002 0.000 0.989 227 L HN 0.087 nan 8.230 nan 0.000 0.472 228 N N -1.345 117.354 118.700 -0.000 0.000 2.463 228 N HA -0.011 4.732 4.740 0.005 0.000 0.181 228 N C 0.009 175.517 175.510 -0.003 0.000 1.078 228 N CA 1.038 54.086 53.050 -0.002 0.000 0.902 228 N CB 0.246 38.730 38.487 -0.005 0.000 0.970 228 N HN 0.291 nan 8.380 nan 0.000 0.451 229 T N -2.336 112.215 114.554 -0.005 0.000 3.941 229 T HA 0.195 4.548 4.350 0.005 0.000 0.320 229 T C -0.296 174.394 174.700 -0.017 0.000 0.912 229 T CA -0.531 61.563 62.100 -0.010 0.000 0.989 229 T CB 0.454 69.316 68.868 -0.011 0.000 1.177 229 T HN -0.152 nan 8.240 nan 0.000 0.507 230 K N 2.146 122.536 120.400 -0.017 0.000 2.240 230 K HA 0.631 4.954 4.320 0.005 0.000 0.271 230 K C -0.722 175.869 176.600 -0.015 0.000 1.018 230 K CA -0.458 55.813 56.287 -0.026 0.000 0.874 230 K CB 1.854 34.329 32.500 -0.042 0.000 1.098 230 K HN 0.344 nan 8.250 nan 0.000 0.458 231 I N 1.936 122.498 120.570 -0.013 0.000 2.603 231 I HA 0.265 4.438 4.170 0.005 0.000 0.300 231 I C 1.195 177.319 176.117 0.012 0.000 1.017 231 I CA -0.677 60.626 61.300 0.004 0.000 1.098 231 I CB 1.972 39.971 38.000 -0.002 0.000 1.279 231 I HN 0.444 nan 8.210 nan 0.000 0.437 232 K N 2.877 123.295 120.400 0.031 0.000 2.159 232 K HA 0.203 4.526 4.320 0.005 0.000 0.210 232 K C 0.869 177.504 176.600 0.057 0.000 1.026 232 K CA 0.252 56.559 56.287 0.032 0.000 0.959 232 K CB 0.083 32.598 32.500 0.024 0.000 0.890 232 K HN 0.807 nan 8.250 nan 0.000 0.459 233 G N 2.043 110.901 108.800 0.097 0.000 2.327 233 G HA2 0.481 4.444 3.960 0.005 0.000 0.302 233 G HA3 0.481 4.444 3.960 0.005 0.000 0.302 233 G C -0.554 174.534 174.900 0.314 0.000 1.113 233 G CA -0.387 44.815 45.100 0.171 0.000 0.921 233 G HN 0.158 nan 8.290 nan 0.000 0.425 234 I N 1.513 122.202 120.570 0.199 0.000 2.436 234 I HA 0.542 4.714 4.170 0.005 0.000 0.289 234 I C 0.329 176.295 176.117 -0.252 0.000 1.010 234 I CA -0.730 60.543 61.300 -0.045 0.000 1.098 234 I CB 2.372 40.335 38.000 -0.061 0.000 1.266 234 I HN 0.583 nan 8.210 nan 0.000 0.434 235 K N 3.114 122.990 120.400 -0.873 0.000 2.226 235 K HA 0.234 4.556 4.320 0.005 0.000 0.140 235 K C 0.856 177.055 176.600 -0.669 0.000 2.039 235 K CA 0.387 56.276 56.287 -0.663 0.000 1.172 235 K CB 1.253 33.590 32.500 -0.271 0.000 2.136 235 K HN 0.954 nan 8.250 nan 0.000 0.492 236 G N 1.324 109.510 108.800 -1.024 0.000 2.813 236 G HA2 -0.201 3.762 3.960 0.005 0.000 0.194 236 G HA3 -0.201 3.762 3.960 0.005 0.000 0.194 236 G C 0.735 175.575 174.900 -0.100 0.000 1.010 236 G CA 0.206 45.074 45.100 -0.386 0.000 0.771 236 G HN 0.194 nan 8.290 nan 0.000 0.485 237 I N -1.696 118.964 120.570 0.149 0.000 2.188 237 I HA 0.434 4.607 4.170 0.005 0.000 0.237 237 I C 0.496 176.767 176.117 0.257 0.000 1.073 237 I CA 1.521 62.979 61.300 0.264 0.000 1.359 237 I CB -0.024 38.146 38.000 0.282 0.000 1.083 237 I HN 0.003 nan 8.210 nan 0.000 0.412 238 K N 1.919 122.571 120.400 0.419 0.000 4.754 238 K HA -0.043 4.280 4.320 0.005 0.000 0.933 238 K C -0.649 175.966 176.600 0.025 0.000 1.744 238 K CA 0.470 56.872 56.287 0.192 0.000 1.399 238 K CB -1.086 31.502 32.500 0.146 0.000 2.862 238 K HN 0.793 nan 8.250 nan 0.000 0.194 239 R N -1.652 118.804 120.500 -0.074 0.000 3.120 239 R HA 0.173 4.515 4.340 0.005 0.000 0.381 239 R C -0.896 175.349 176.300 -0.091 0.000 1.157 239 R CA 1.027 57.081 56.100 -0.077 0.000 1.130 239 R CB -1.097 29.183 30.300 -0.034 0.000 2.812 239 R HN 1.466 nan 8.270 nan 0.000 0.588 240 A N 1.252 124.022 122.820 -0.084 0.000 2.586 240 A HA 0.886 5.208 4.320 0.005 0.000 0.291 240 A C -1.422 176.129 177.584 -0.055 0.000 1.062 240 A CA -0.663 51.329 52.037 -0.076 0.000 0.666 240 A CB 1.444 20.383 19.000 -0.102 0.000 1.281 240 A HN 0.455 nan 8.150 nan 0.000 0.421 241 I N -0.573 119.972 120.570 -0.043 0.000 3.095 241 I HA 0.653 4.825 4.170 0.005 0.000 0.310 241 I C -1.154 174.955 176.117 -0.012 0.000 1.196 241 I CA -1.221 60.064 61.300 -0.025 0.000 0.985 241 I CB 2.528 40.517 38.000 -0.019 0.000 1.250 241 I HN 0.433 nan 8.210 nan 0.000 0.446 242 V N 2.208 122.128 119.914 0.010 0.000 2.638 242 V HA 0.583 4.706 4.120 0.005 0.000 0.306 242 V C -0.708 175.439 176.094 0.089 0.000 1.052 242 V CA -0.530 61.799 62.300 0.049 0.000 0.885 242 V CB 1.681 33.530 31.823 0.043 0.000 0.999 242 V HN 0.776 nan 8.190 nan 0.000 0.424 243 Q N 1.547 121.419 119.800 0.119 0.000 2.857 243 Q HA 0.624 4.967 4.340 0.005 0.000 0.319 243 Q C -1.292 174.750 176.000 0.070 0.000 0.963 243 Q CA -1.001 54.861 55.803 0.098 0.000 0.770 243 Q CB 2.996 31.753 28.738 0.032 0.000 1.492 243 Q HN 0.677 nan 8.270 nan 0.000 0.493 244 K N 1.142 121.487 120.400 -0.093 0.000 2.463 244 K HA 0.445 4.768 4.320 0.005 0.000 0.255 244 K C -1.590 174.878 176.600 -0.220 0.000 0.942 244 K CA -0.313 55.749 56.287 -0.376 0.000 0.814 244 K CB 1.099 33.236 32.500 -0.605 0.000 1.122 244 K HN 0.309 nan 8.250 nan 0.000 0.425 245 K N 1.661 121.950 120.400 -0.184 0.000 2.324 245 K HA 0.299 4.622 4.320 0.005 0.000 0.253 245 K C 0.013 176.553 176.600 -0.099 0.000 0.932 245 K CA -0.382 55.849 56.287 -0.093 0.000 0.799 245 K CB 1.762 34.258 32.500 -0.007 0.000 1.154 245 K HN 0.837 nan 8.250 nan 0.000 0.425 246 G N 3.100 111.853 108.800 -0.078 0.000 2.402 246 G HA2 -0.324 3.638 3.960 0.005 0.000 0.300 246 G HA3 -0.324 3.638 3.960 0.005 0.000 0.300 246 G C 0.243 175.104 174.900 -0.066 0.000 0.987 246 G CA 1.107 46.170 45.100 -0.060 0.000 0.881 246 G HN 1.010 nan 8.290 nan 0.000 0.512 247 D N -0.776 119.552 120.400 -0.119 0.000 2.837 247 D HA -0.146 4.497 4.640 0.005 0.000 0.230 247 D C 0.111 176.384 176.300 -0.045 0.000 1.152 247 D CA 1.798 55.729 54.000 -0.114 0.000 0.736 247 D CB -0.759 40.027 40.800 -0.023 0.000 1.084 247 D HN 0.808 nan 8.370 nan 0.000 0.429 248 E N 0.616 120.768 120.200 -0.081 0.000 2.621 248 E HA 0.108 4.461 4.350 0.005 0.000 0.263 248 E C -0.538 176.111 176.600 0.082 0.000 1.033 248 E CA -0.590 55.846 56.400 0.061 0.000 0.778 248 E CB 0.637 30.365 29.700 0.047 0.000 1.426 248 E HN 0.124 nan 8.360 nan 0.000 0.394 249 Y N 1.828 122.171 120.300 0.072 0.000 2.652 249 Y HA 0.021 4.574 4.550 0.005 0.000 0.344 249 Y C 0.973 176.927 175.900 0.090 0.000 1.254 249 Y CA 0.236 58.376 58.100 0.067 0.000 1.480 249 Y CB 0.454 38.941 38.460 0.045 0.000 1.345 249 Y HN 0.318 nan 8.280 nan 0.000 0.617 250 I N 3.220 123.910 120.570 0.202 0.000 2.846 250 I HA 0.434 4.607 4.170 0.005 0.000 0.307 250 I C -0.294 175.850 176.117 0.045 0.000 1.053 250 I CA -0.972 60.390 61.300 0.103 0.000 1.050 250 I CB 1.867 39.896 38.000 0.048 0.000 1.239 250 I HN 0.562 nan 8.210 nan 0.000 0.439 251 I N 3.195 123.743 120.570 -0.036 0.000 3.205 251 I HA 0.642 4.815 4.170 0.005 0.000 0.310 251 I C -0.988 175.080 176.117 -0.082 0.000 1.089 251 I CA -0.615 60.658 61.300 -0.045 0.000 1.023 251 I CB 2.109 40.083 38.000 -0.044 0.000 1.269 251 I HN 0.445 nan 8.210 nan 0.000 0.512 252 L N 0.871 122.055 121.223 -0.065 0.000 2.630 252 L HA 0.640 4.982 4.340 0.005 0.000 0.258 252 L C -1.291 175.547 176.870 -0.055 0.000 1.072 252 L CA -0.622 54.179 54.840 -0.064 0.000 0.885 252 L CB 2.213 44.244 42.059 -0.046 0.000 1.502 252 L HN 0.599 nan 8.230 nan 0.000 0.406 253 T N -4.331 110.196 114.554 -0.046 0.000 3.041 253 T HA 0.314 4.667 4.350 0.005 0.000 0.321 253 T C -0.766 173.920 174.700 -0.024 0.000 1.184 253 T CA -0.658 61.421 62.100 -0.035 0.000 1.050 253 T CB 1.863 70.714 68.868 -0.028 0.000 1.159 253 T HN 0.531 nan 8.240 nan 0.000 0.469 254 D N 1.577 121.966 120.400 -0.018 0.000 2.370 254 D HA 0.340 4.983 4.640 0.005 0.000 0.230 254 D C 0.678 176.980 176.300 0.003 0.000 1.143 254 D CA 0.435 54.430 54.000 -0.008 0.000 0.834 254 D CB 0.173 40.968 40.800 -0.008 0.000 0.944 254 D HN 0.900 nan 8.370 nan 0.000 0.504 255 G N -0.869 107.936 108.800 0.007 0.000 2.682 255 G HA2 0.478 4.441 3.960 0.005 0.000 0.290 255 G HA3 0.478 4.441 3.960 0.005 0.000 0.290 255 G C -1.354 173.559 174.900 0.022 0.000 1.425 255 G CA -0.596 44.518 45.100 0.024 0.000 0.807 255 G HN 0.026 nan 8.290 nan 0.000 0.482 256 S N 0.115 115.832 115.700 0.028 0.000 2.736 256 S HA 0.702 5.174 4.470 0.005 0.000 0.285 256 S C -1.271 173.349 174.600 0.034 0.000 1.163 256 S CA -0.922 57.291 58.200 0.021 0.000 1.025 256 S CB 1.802 65.004 63.200 0.004 0.000 1.030 256 S HN 0.546 nan 8.310 nan 0.000 0.486 257 N N 2.490 121.218 118.700 0.046 0.000 2.699 257 N HA 0.271 5.013 4.740 0.005 0.000 0.271 257 N C -0.252 175.293 175.510 0.059 0.000 1.216 257 N CA -0.368 52.710 53.050 0.047 0.000 0.844 257 N CB 1.551 40.066 38.487 0.046 0.000 1.462 257 N HN 0.465 nan 8.380 nan 0.000 0.555 258 L N 1.278 122.535 121.223 0.058 0.000 2.156 258 L HA 0.059 4.402 4.340 0.005 0.000 0.208 258 L C 2.179 179.101 176.870 0.086 0.000 1.095 258 L CA 1.401 56.296 54.840 0.091 0.000 0.770 258 L CB -0.539 41.595 42.059 0.125 0.000 0.914 258 L HN 0.465 nan 8.230 nan 0.000 0.439 259 S N -0.302 115.434 115.700 0.060 0.000 2.368 259 S HA -0.228 4.245 4.470 0.005 0.000 0.226 259 S C 1.901 176.521 174.600 0.034 0.000 1.044 259 S CA 1.662 59.886 58.200 0.040 0.000 1.062 259 S CB -0.816 62.394 63.200 0.018 0.000 0.931 259 S HN 0.607 nan 8.310 nan 0.000 0.440 260 G N -0.349 108.471 108.800 0.033 0.000 2.539 260 G HA2 0.111 4.074 3.960 0.005 0.000 0.215 260 G HA3 0.111 4.074 3.960 0.005 0.000 0.215 260 G C 0.695 175.644 174.900 0.082 0.000 1.141 260 G CA 0.231 45.351 45.100 0.034 0.000 0.806 260 G HN 0.430 nan 8.290 nan 0.000 0.533 261 V N 1.348 121.318 119.914 0.093 0.000 2.933 261 V HA 0.354 4.477 4.120 0.005 0.000 0.374 261 V C 1.435 177.583 176.094 0.090 0.000 1.321 261 V CA 0.032 62.391 62.300 0.098 0.000 1.290 261 V CB 0.305 32.187 31.823 0.098 0.000 1.346 261 V HN 0.240 nan 8.190 nan 0.000 0.560 262 L N 0.158 121.431 121.223 0.084 0.000 2.286 262 L HA 0.011 4.354 4.340 0.005 0.000 0.203 262 L C 2.702 179.607 176.870 0.058 0.000 1.068 262 L CA 1.286 56.174 54.840 0.080 0.000 0.811 262 L CB -0.060 42.042 42.059 0.073 0.000 0.989 262 L HN 0.594 nan 8.230 nan 0.000 0.467 263 S N -0.079 115.651 115.700 0.051 0.000 2.353 263 S HA -0.128 4.344 4.470 0.005 0.000 0.222 263 S C 1.094 175.721 174.600 0.045 0.000 1.035 263 S CA 0.374 58.599 58.200 0.041 0.000 1.025 263 S CB -1.226 61.997 63.200 0.037 0.000 0.902 263 S HN 0.071 nan 8.310 nan 0.000 0.440 264 V N 4.053 124.001 119.914 0.057 0.000 2.655 264 V HA -0.036 4.087 4.120 0.005 0.000 0.273 264 V C 0.862 176.984 176.094 0.047 0.000 0.957 264 V CA 0.422 62.755 62.300 0.056 0.000 1.167 264 V CB -1.466 30.397 31.823 0.066 0.000 0.923 264 V HN 0.411 nan 8.190 nan 0.000 0.462 265 K N 3.589 124.013 120.400 0.040 0.000 2.559 265 K HA 0.212 4.535 4.320 0.005 0.000 0.279 265 K C 1.298 177.923 176.600 0.042 0.000 0.967 265 K CA 1.034 57.343 56.287 0.038 0.000 1.000 265 K CB 0.100 32.620 32.500 0.032 0.000 0.890 265 K HN 1.128 nan 8.250 nan 0.000 0.501 266 G N 0.537 109.365 108.800 0.046 0.000 2.160 266 G HA2 -0.220 3.742 3.960 0.005 0.000 0.244 266 G HA3 -0.220 3.742 3.960 0.005 0.000 0.244 266 G C -0.410 174.527 174.900 0.060 0.000 1.022 266 G CA -0.078 45.054 45.100 0.054 0.000 0.741 266 G HN 0.405 nan 8.290 nan 0.000 0.508 267 V N 0.580 120.531 119.914 0.062 0.000 2.487 267 V HA 0.422 4.545 4.120 0.005 0.000 0.298 267 V C -0.212 175.935 176.094 0.089 0.000 1.028 267 V CA -0.864 61.480 62.300 0.074 0.000 0.860 267 V CB 1.860 33.721 31.823 0.065 0.000 0.991 267 V HN 0.299 nan 8.190 nan 0.000 0.427 268 D N 4.219 124.688 120.400 0.116 0.000 2.398 268 D HA 0.079 4.722 4.640 0.005 0.000 0.250 268 D C 0.979 177.365 176.300 0.144 0.000 1.287 268 D CA 0.312 54.390 54.000 0.129 0.000 0.992 268 D CB 1.313 42.212 40.800 0.165 0.000 1.071 268 D HN 0.287 nan 8.370 nan 0.000 0.514 269 V N 3.703 123.689 119.914 0.121 0.000 2.759 269 V HA -0.195 3.928 4.120 0.005 0.000 0.256 269 V C 2.413 178.611 176.094 0.172 0.000 1.080 269 V CA 1.599 63.990 62.300 0.151 0.000 1.101 269 V CB -0.504 31.382 31.823 0.105 0.000 0.698 269 V HN 0.646 nan 8.190 nan 0.000 0.477 270 A N -0.363 122.531 122.820 0.125 0.000 2.076 270 A HA -0.222 4.101 4.320 0.005 0.000 0.220 270 A C 2.243 179.915 177.584 0.146 0.000 1.160 270 A CA 1.943 54.048 52.037 0.113 0.000 0.653 270 A CB -0.215 18.825 19.000 0.068 0.000 0.801 270 A HN 0.591 nan 8.150 nan 0.000 0.455 271 K N -1.569 118.946 120.400 0.193 0.000 2.474 271 K HA 0.222 4.545 4.320 0.005 0.000 0.204 271 K C -0.206 176.551 176.600 0.262 0.000 1.220 271 K CA -0.105 56.334 56.287 0.253 0.000 0.966 271 K CB 0.820 33.533 32.500 0.354 0.000 1.049 271 K HN 0.131 nan 8.250 nan 0.000 0.554 272 V N 3.621 123.657 119.914 0.204 0.000 2.890 272 V HA -0.184 3.939 4.120 0.005 0.000 0.294 272 V C 0.198 176.299 176.094 0.012 0.000 1.165 272 V CA 1.132 63.492 62.300 0.099 0.000 1.302 272 V CB -0.450 31.451 31.823 0.130 0.000 0.820 272 V HN 0.239 nan 8.190 nan 0.000 0.468 273 E N 4.142 124.321 120.200 -0.035 0.000 2.141 273 E HA 0.384 4.737 4.350 0.005 0.000 0.259 273 E C 0.266 176.813 176.600 -0.088 0.000 0.883 273 E CA -0.390 55.978 56.400 -0.053 0.000 0.744 273 E CB 1.119 30.810 29.700 -0.014 0.000 1.150 273 E HN 0.819 nan 8.360 nan 0.000 0.420 274 T N 2.962 117.449 114.554 -0.113 0.000 3.130 274 T HA 0.180 4.533 4.350 0.005 0.000 0.206 274 T C 0.804 175.459 174.700 -0.074 0.000 0.785 274 T CA 0.257 62.297 62.100 -0.101 0.000 1.861 274 T CB -0.009 68.779 68.868 -0.134 0.000 2.815 274 T HN 0.675 nan 8.240 nan 0.000 0.379 275 N N -0.946 117.711 118.700 -0.070 0.000 2.459 275 N HA -0.082 4.661 4.740 0.005 0.000 0.334 275 N C -0.872 174.614 175.510 -0.039 0.000 1.428 275 N CA 0.073 53.095 53.050 -0.046 0.000 2.732 275 N CB -0.804 37.662 38.487 -0.035 0.000 1.877 275 N HN 0.261 nan 8.380 nan 0.000 1.133 276 N N 1.579 120.252 118.700 -0.047 0.000 2.485 276 N HA 0.349 5.092 4.740 0.005 0.000 0.243 276 N C -0.530 174.959 175.510 -0.033 0.000 0.987 276 N CA -0.632 52.399 53.050 -0.032 0.000 0.940 276 N CB 0.492 38.966 38.487 -0.023 0.000 1.122 276 N HN 0.178 nan 8.380 nan 0.000 0.509 277 I N 2.125 122.682 120.570 -0.021 0.000 2.882 277 I HA 0.146 4.318 4.170 0.005 0.000 0.286 277 I C 1.675 177.791 176.117 -0.001 0.000 1.139 277 I CA 0.090 61.383 61.300 -0.012 0.000 1.379 277 I CB 0.570 38.568 38.000 -0.003 0.000 1.410 277 I HN 0.774 nan 8.210 nan 0.000 0.594 278 R N 1.292 121.797 120.500 0.007 0.000 4.010 278 R HA -0.253 4.090 4.340 0.005 0.000 0.409 278 R C 1.103 177.413 176.300 0.017 0.000 1.120 278 R CA 1.950 58.058 56.100 0.014 0.000 1.244 278 R CB -0.792 29.515 30.300 0.012 0.000 1.799 278 R HN 0.922 nan 8.270 nan 0.000 0.559 279 E N -0.537 119.669 120.200 0.010 0.000 2.176 279 E HA 0.167 4.519 4.350 0.005 0.000 0.194 279 E C 2.007 178.625 176.600 0.030 0.000 0.947 279 E CA 0.103 56.514 56.400 0.019 0.000 0.960 279 E CB -0.063 29.638 29.700 0.002 0.000 1.002 279 E HN 0.177 nan 8.360 nan 0.000 0.479 280 I N 2.232 122.783 120.570 -0.031 0.000 2.145 280 I HA -0.317 3.855 4.170 0.005 0.000 0.244 280 I C 2.507 178.659 176.117 0.058 0.000 1.075 280 I CA 1.714 62.965 61.300 -0.080 0.000 1.332 280 I CB -0.938 36.962 38.000 -0.167 0.000 1.033 280 I HN 0.455 nan 8.210 nan 0.000 0.410 281 E N 1.179 121.404 120.200 0.042 0.000 2.021 281 E HA -0.277 4.076 4.350 0.005 0.000 0.200 281 E C 2.011 178.663 176.600 0.087 0.000 1.015 281 E CA 1.887 58.324 56.400 0.061 0.000 0.824 281 E CB -0.087 29.635 29.700 0.037 0.000 0.762 281 E HN 0.487 nan 8.360 nan 0.000 0.454 282 E N -0.589 119.656 120.200 0.075 0.000 2.108 282 E HA -0.239 4.114 4.350 0.005 0.000 0.203 282 E C 2.039 178.696 176.600 0.096 0.000 1.022 282 E CA 2.070 58.514 56.400 0.072 0.000 0.823 282 E CB 0.060 29.797 29.700 0.062 0.000 0.744 282 E HN 0.228 nan 8.360 nan 0.000 0.456 283 V N -1.307 118.708 119.914 0.168 0.000 3.523 283 V HA 0.033 4.155 4.120 0.005 0.000 0.255 283 V C 0.880 177.093 176.094 0.198 0.000 1.226 283 V CA 0.527 62.940 62.300 0.188 0.000 1.092 283 V CB 0.142 32.127 31.823 0.270 0.000 0.817 283 V HN 0.127 nan 8.190 nan 0.000 0.458 284 F N 1.000 120.957 119.950 0.013 0.000 2.706 284 F HA 0.666 5.196 4.527 0.004 0.000 0.313 284 F C 1.299 177.106 175.800 0.012 0.000 1.096 284 F CA 0.075 58.083 58.000 0.014 0.000 1.219 284 F CB 0.596 39.606 39.000 0.016 0.000 1.051 284 F HN 0.252 nan 8.300 nan 0.000 0.568 285 G N 0.525 109.424 108.800 0.165 0.000 2.655 285 G HA2 -0.192 3.771 3.960 0.005 0.000 0.680 285 G HA3 -0.192 3.771 3.960 0.005 0.000 0.680 285 G C 0.580 175.531 174.900 0.085 0.000 1.302 285 G CA -0.406 44.752 45.100 0.097 0.000 0.872 285 G HN 0.064 nan 8.290 nan 0.000 0.540 286 I N 0.577 121.181 120.570 0.057 0.000 2.235 286 I HA -0.025 4.148 4.170 0.005 0.000 0.241 286 I C 2.582 178.725 176.117 0.042 0.000 1.085 286 I CA 1.523 62.849 61.300 0.044 0.000 1.378 286 I CB -0.277 37.742 38.000 0.032 0.000 1.076 286 I HN 0.620 nan 8.210 nan 0.000 0.415 287 E N 1.452 121.678 120.200 0.043 0.000 2.153 287 E HA -0.195 4.158 4.350 0.005 0.000 0.194 287 E C 2.268 178.895 176.600 0.045 0.000 0.988 287 E CA 1.344 57.767 56.400 0.038 0.000 0.811 287 E CB -0.496 29.225 29.700 0.036 0.000 0.746 287 E HN 0.513 nan 8.360 nan 0.000 0.466 288 A N 2.052 124.912 122.820 0.067 0.000 1.883 288 A HA -0.105 4.218 4.320 0.005 0.000 0.217 288 A C 2.523 180.127 177.584 0.034 0.000 1.186 288 A CA 2.280 54.361 52.037 0.074 0.000 0.624 288 A CB -0.730 18.361 19.000 0.152 0.000 0.822 288 A HN 0.303 nan 8.150 nan 0.000 0.444 289 A N -0.588 122.254 122.820 0.037 0.000 1.883 289 A HA -0.188 4.135 4.320 0.005 0.000 0.217 289 A C 2.253 179.845 177.584 0.012 0.000 1.186 289 A CA 1.743 53.791 52.037 0.018 0.000 0.624 289 A CB -0.555 18.460 19.000 0.026 0.000 0.822 289 A HN 0.542 nan 8.150 nan 0.000 0.444 290 R N -0.774 119.737 120.500 0.019 0.000 2.147 290 R HA -0.169 4.174 4.340 0.005 0.000 0.225 290 R C 2.161 178.468 176.300 0.012 0.000 1.120 290 R CA 1.665 57.775 56.100 0.016 0.000 0.891 290 R CB -0.490 29.821 30.300 0.019 0.000 0.822 290 R HN 0.523 nan 8.270 nan 0.000 0.433 291 E N 0.570 120.779 120.200 0.015 0.000 2.284 291 E HA -0.235 4.118 4.350 0.005 0.000 0.200 291 E C 1.807 178.409 176.600 0.003 0.000 1.008 291 E CA 1.032 57.439 56.400 0.012 0.000 0.829 291 E CB -0.122 29.589 29.700 0.018 0.000 0.744 291 E HN 0.435 nan 8.360 nan 0.000 0.491 292 I N 0.075 120.642 120.570 -0.005 0.000 2.703 292 I HA -0.163 4.010 4.170 0.005 0.000 0.259 292 I C 2.036 178.146 176.117 -0.011 0.000 1.151 292 I CA 0.314 61.604 61.300 -0.017 0.000 1.470 292 I CB 0.018 37.993 38.000 -0.041 0.000 1.112 292 I HN 0.031 nan 8.210 nan 0.000 0.437 293 I N 1.374 121.941 120.570 -0.005 0.000 2.068 293 I HA -0.393 3.780 4.170 0.005 0.000 0.238 293 I C 2.439 178.558 176.117 0.004 0.000 1.046 293 I CA 1.966 63.267 61.300 0.001 0.000 1.306 293 I CB -0.495 37.509 38.000 0.006 0.000 1.023 293 I HN 0.135 nan 8.210 nan 0.000 0.399 294 I N 0.079 120.653 120.570 0.006 0.000 2.103 294 I HA -0.407 3.766 4.170 0.005 0.000 0.241 294 I C 2.755 178.876 176.117 0.005 0.000 1.036 294 I CA 1.871 63.176 61.300 0.008 0.000 1.300 294 I CB -0.413 37.591 38.000 0.007 0.000 1.010 294 I HN 0.179 nan 8.210 nan 0.000 0.406 295 R N 0.165 120.667 120.500 0.002 0.000 2.193 295 R HA -0.107 4.236 4.340 0.005 0.000 0.213 295 R C 1.594 177.895 176.300 0.000 0.000 1.055 295 R CA 0.609 56.710 56.100 0.002 0.000 0.995 295 R CB 0.085 30.386 30.300 0.001 0.000 0.893 295 R HN 0.111 nan 8.270 nan 0.000 0.459 296 E N -0.165 120.034 120.200 -0.002 0.000 2.416 296 E HA 0.052 4.405 4.350 0.005 0.000 0.189 296 E C 0.592 177.194 176.600 0.002 0.000 1.091 296 E CA 0.395 56.793 56.400 -0.003 0.000 0.889 296 E CB 0.150 29.845 29.700 -0.009 0.000 1.015 296 E HN 0.399 nan 8.360 nan 0.000 0.479 297 I N -2.027 118.546 120.570 0.006 0.000 4.228 297 I HA 0.028 4.201 4.170 0.005 0.000 0.298 297 I C 0.667 176.791 176.117 0.011 0.000 1.206 297 I CA -0.038 61.268 61.300 0.011 0.000 1.322 297 I CB 0.431 38.441 38.000 0.016 0.000 1.411 297 I HN -0.187 nan 8.210 nan 0.000 0.454 298 S N 2.748 118.454 115.700 0.009 0.000 3.613 298 S HA 0.013 4.486 4.470 0.005 0.000 0.220 298 S C 0.931 175.534 174.600 0.005 0.000 1.261 298 S CA 0.732 58.936 58.200 0.007 0.000 1.143 298 S CB -0.529 62.673 63.200 0.003 0.000 1.315 298 S HN 0.403 nan 8.310 nan 0.000 0.450 299 K N -0.868 119.535 120.400 0.006 0.000 2.813 299 K HA 0.041 4.363 4.320 0.005 0.000 0.172 299 K C 1.104 177.707 176.600 0.005 0.000 2.133 299 K CA 0.263 56.553 56.287 0.005 0.000 1.411 299 K CB -0.496 32.006 32.500 0.003 0.000 2.404 299 K HN 0.141 nan 8.250 nan 0.000 0.565 300 V N 2.532 122.449 119.914 0.006 0.000 2.343 300 V HA -0.215 3.908 4.120 0.005 0.000 0.247 300 V C 2.115 178.214 176.094 0.009 0.000 1.051 300 V CA 2.098 64.402 62.300 0.007 0.000 1.036 300 V CB -0.395 31.433 31.823 0.008 0.000 0.654 300 V HN 0.268 nan 8.190 nan 0.000 0.451 301 L N 0.347 121.576 121.223 0.011 0.000 2.168 301 L HA 0.226 4.569 4.340 0.005 0.000 0.203 301 L C 2.534 179.410 176.870 0.010 0.000 1.078 301 L CA 1.532 56.380 54.840 0.013 0.000 0.780 301 L CB -1.312 40.758 42.059 0.018 0.000 0.939 301 L HN 0.139 nan 8.230 nan 0.000 0.451 302 A N -0.496 122.329 122.820 0.009 0.000 2.255 302 A HA -0.202 4.121 4.320 0.005 0.000 0.218 302 A C 1.222 178.809 177.584 0.005 0.000 1.175 302 A CA 1.430 53.471 52.037 0.006 0.000 0.682 302 A CB -0.654 18.349 19.000 0.005 0.000 0.784 302 A HN 0.514 nan 8.150 nan 0.000 0.482 303 E N -0.884 119.319 120.200 0.005 0.000 3.132 303 E HA 0.266 4.619 4.350 0.005 0.000 0.241 303 E C -0.234 176.369 176.600 0.005 0.000 1.196 303 E CA -0.180 56.223 56.400 0.004 0.000 0.869 303 E CB 0.158 29.860 29.700 0.003 0.000 1.387 303 E HN 0.363 nan 8.360 nan 0.000 0.393 304 Q N 0.452 120.256 119.800 0.006 0.000 1.985 304 Q HA 0.220 4.562 4.340 0.005 0.000 0.221 304 Q C 0.385 176.389 176.000 0.007 0.000 0.728 304 Q CA 0.586 56.392 55.803 0.007 0.000 0.882 304 Q CB 2.077 30.820 28.738 0.008 0.000 1.203 304 Q HN 0.565 nan 8.270 nan 0.000 0.441 305 G N 1.167 109.971 108.800 0.007 0.000 2.541 305 G HA2 -0.083 3.880 3.960 0.005 0.000 0.686 305 G HA3 -0.083 3.880 3.960 0.005 0.000 0.686 305 G C -0.888 174.018 174.900 0.009 0.000 1.286 305 G CA -0.638 44.466 45.100 0.007 0.000 0.894 305 G HN 0.136 nan 8.290 nan 0.000 0.575 306 L N -0.483 120.746 121.223 0.009 0.000 4.547 306 L HA -0.170 4.173 4.340 0.005 0.000 0.575 306 L C -0.028 176.852 176.870 0.016 0.000 1.002 306 L CA 1.076 55.924 54.840 0.012 0.000 0.607 306 L CB -0.041 42.026 42.059 0.014 0.000 0.414 306 L HN 0.720 nan 8.230 nan 0.000 1.116 307 D N 2.781 123.190 120.400 0.015 0.000 2.412 307 D HA 0.267 4.910 4.640 0.005 0.000 0.224 307 D C -0.268 176.044 176.300 0.021 0.000 1.093 307 D CA -0.204 53.804 54.000 0.014 0.000 0.850 307 D CB 1.675 42.477 40.800 0.004 0.000 1.046 307 D HN 0.270 nan 8.370 nan 0.000 0.507 308 V N 3.734 123.671 119.914 0.039 0.000 2.599 308 V HA -0.033 4.090 4.120 0.005 0.000 0.300 308 V C 0.469 176.569 176.094 0.009 0.000 1.034 308 V CA -0.046 62.298 62.300 0.073 0.000 1.115 308 V CB 1.102 32.999 31.823 0.123 0.000 0.934 308 V HN 0.476 nan 8.190 nan 0.000 0.485 309 D N 4.353 124.702 120.400 -0.086 0.000 2.399 309 D HA 0.058 4.701 4.640 0.005 0.000 0.241 309 D C 1.260 177.424 176.300 -0.227 0.000 1.133 309 D CA 0.077 53.941 54.000 -0.226 0.000 0.890 309 D CB 1.029 41.581 40.800 -0.413 0.000 1.201 309 D HN 0.572 nan 8.370 nan 0.000 0.432 310 I N 2.536 123.022 120.570 -0.140 0.000 2.614 310 I HA -0.204 3.969 4.170 0.005 0.000 0.258 310 I C 2.084 178.148 176.117 -0.090 0.000 1.189 310 I CA 0.150 61.402 61.300 -0.081 0.000 1.462 310 I CB -0.253 37.718 38.000 -0.048 0.000 1.092 310 I HN 0.138 nan 8.210 nan 0.000 0.442 311 R N 1.064 121.462 120.500 -0.170 0.000 2.096 311 R HA -0.180 4.163 4.340 0.005 0.000 0.240 311 R C 2.096 178.387 176.300 -0.015 0.000 1.139 311 R CA 1.814 57.837 56.100 -0.129 0.000 0.952 311 R CB -1.268 28.915 30.300 -0.195 0.000 0.854 311 R HN 0.558 nan 8.270 nan 0.000 0.436 312 H N -0.514 118.557 119.070 0.001 0.000 2.256 312 H HA -0.025 4.534 4.556 0.005 0.000 0.299 312 H C 2.095 177.424 175.328 0.001 0.000 1.071 312 H CA 1.333 57.382 56.048 0.001 0.000 1.280 312 H CB -0.253 29.510 29.762 0.001 0.000 1.370 312 H HN 0.048 nan 8.280 nan 0.000 0.490 313 I N 1.033 121.681 120.570 0.129 0.000 2.236 313 I HA -0.312 3.861 4.170 0.005 0.000 0.249 313 I C 2.262 178.404 176.117 0.042 0.000 1.102 313 I CA 0.802 62.141 61.300 0.065 0.000 1.365 313 I CB -0.347 37.676 38.000 0.038 0.000 1.051 313 I HN 0.305 nan 8.210 nan 0.000 0.420 314 L N 0.143 121.385 121.223 0.033 0.000 1.989 314 L HA -0.233 4.110 4.340 0.005 0.000 0.211 314 L C 2.579 179.466 176.870 0.029 0.000 1.071 314 L CA 1.848 56.702 54.840 0.023 0.000 0.749 314 L CB -0.912 41.154 42.059 0.012 0.000 0.890 314 L HN 0.375 nan 8.230 nan 0.000 0.431 315 L N 0.112 121.361 121.223 0.043 0.000 2.056 315 L HA -0.214 4.129 4.340 0.005 0.000 0.207 315 L C 2.678 179.563 176.870 0.026 0.000 1.078 315 L CA 1.522 56.384 54.840 0.037 0.000 0.749 315 L CB -0.555 41.536 42.059 0.053 0.000 0.901 315 L HN 0.187 nan 8.230 nan 0.000 0.433 316 I N 0.398 120.986 120.570 0.030 0.000 2.145 316 I HA -0.322 3.851 4.170 0.005 0.000 0.244 316 I C 2.788 178.913 176.117 0.014 0.000 1.075 316 I CA 1.777 63.088 61.300 0.019 0.000 1.332 316 I CB -1.760 36.255 38.000 0.025 0.000 1.033 316 I HN 0.237 nan 8.210 nan 0.000 0.410 317 A N 0.255 123.086 122.820 0.018 0.000 1.872 317 A HA -0.188 4.134 4.320 0.005 0.000 0.214 317 A C 2.058 179.650 177.584 0.013 0.000 1.187 317 A CA 1.530 53.576 52.037 0.015 0.000 0.614 317 A CB -0.626 18.383 19.000 0.016 0.000 0.826 317 A HN 0.354 nan 8.150 nan 0.000 0.442 318 D N -0.469 119.939 120.400 0.013 0.000 2.378 318 D HA -0.034 4.608 4.640 0.005 0.000 0.222 318 D C 1.640 177.945 176.300 0.008 0.000 0.980 318 D CA 0.624 54.630 54.000 0.011 0.000 0.907 318 D CB 0.222 41.029 40.800 0.012 0.000 0.899 318 D HN 0.189 nan 8.370 nan 0.000 0.527 319 V N 0.522 120.439 119.914 0.005 0.000 2.685 319 V HA -0.044 4.079 4.120 0.005 0.000 0.244 319 V C 1.975 178.068 176.094 -0.002 0.000 1.054 319 V CA 0.664 62.963 62.300 -0.002 0.000 1.076 319 V CB -0.074 31.744 31.823 -0.008 0.000 0.725 319 V HN 0.232 nan 8.190 nan 0.000 0.467 320 M N -0.545 119.057 119.600 0.003 0.000 2.704 320 M HA 0.134 4.617 4.480 0.005 0.000 0.215 320 M C 0.683 176.989 176.300 0.010 0.000 1.156 320 M CA 0.689 55.993 55.300 0.007 0.000 1.002 320 M CB -0.479 32.127 32.600 0.010 0.000 1.781 320 M HN 0.176 nan 8.290 nan 0.000 0.486 321 T N -1.336 113.223 114.554 0.009 0.000 3.253 321 T HA 0.219 4.572 4.350 0.005 0.000 0.299 321 T C 0.369 175.075 174.700 0.010 0.000 0.927 321 T CA -0.356 61.751 62.100 0.012 0.000 0.926 321 T CB 0.609 69.485 68.868 0.013 0.000 1.183 321 T HN 0.242 nan 8.240 nan 0.000 0.557 322 R N 1.744 122.248 120.500 0.007 0.000 2.652 322 R HA 0.510 4.853 4.340 0.005 0.000 0.271 322 R C 0.561 176.866 176.300 0.008 0.000 1.129 322 R CA 0.224 56.328 56.100 0.006 0.000 1.200 322 R CB -0.444 29.858 30.300 0.002 0.000 1.146 322 R HN 0.085 nan 8.270 nan 0.000 0.581 323 T N 0.583 115.142 114.554 0.008 0.000 3.580 323 T HA -0.195 4.158 4.350 0.005 0.000 0.402 323 T C 1.204 175.912 174.700 0.013 0.000 0.765 323 T CA 0.659 62.765 62.100 0.010 0.000 2.064 323 T CB -1.820 67.054 68.868 0.010 0.000 1.724 323 T HN 0.917 nan 8.240 nan 0.000 0.719 324 G N 1.760 110.568 108.800 0.014 0.000 3.344 324 G HA2 -0.410 3.553 3.960 0.005 0.000 0.377 324 G HA3 -0.410 3.553 3.960 0.005 0.000 0.377 324 G C 0.689 175.601 174.900 0.019 0.000 1.996 324 G CA 1.527 46.637 45.100 0.016 0.000 2.245 324 G HN 1.502 nan 8.290 nan 0.000 0.971 325 I N -0.110 120.472 120.570 0.019 0.000 3.058 325 I HA 0.315 4.488 4.170 0.005 0.000 0.299 325 I C 1.107 177.236 176.117 0.020 0.000 1.238 325 I CA -0.240 61.072 61.300 0.021 0.000 1.423 325 I CB 0.278 38.290 38.000 0.020 0.000 1.330 325 I HN 0.433 nan 8.210 nan 0.000 0.589 326 V N 6.497 126.424 119.914 0.021 0.000 2.403 326 V HA 0.193 4.316 4.120 0.005 0.000 0.265 326 V C 0.806 176.913 176.094 0.023 0.000 1.034 326 V CA -0.516 61.796 62.300 0.020 0.000 1.036 326 V CB -0.549 31.285 31.823 0.019 0.000 1.032 326 V HN 0.926 nan 8.190 nan 0.000 0.478 327 R N 5.731 126.244 120.500 0.021 0.000 2.543 327 R HA 0.337 4.680 4.340 0.005 0.000 0.277 327 R C -0.593 175.724 176.300 0.028 0.000 1.074 327 R CA -0.449 55.666 56.100 0.026 0.000 1.076 327 R CB 0.703 31.014 30.300 0.019 0.000 0.993 327 R HN 0.770 nan 8.270 nan 0.000 0.459 328 Q N 2.557 122.383 119.800 0.043 0.000 2.267 328 Q HA 0.080 4.423 4.340 0.005 0.000 0.255 328 Q C 0.953 176.979 176.000 0.044 0.000 0.923 328 Q CA -0.487 55.346 55.803 0.049 0.000 0.925 328 Q CB 1.525 30.306 28.738 0.072 0.000 1.195 328 Q HN 0.606 nan 8.270 nan 0.000 0.417 329 I N 2.060 122.649 120.570 0.032 0.000 2.229 329 I HA -0.279 3.894 4.170 0.005 0.000 0.250 329 I C 1.332 177.467 176.117 0.029 0.000 1.096 329 I CA 1.864 63.172 61.300 0.014 0.000 1.358 329 I CB -0.458 37.551 38.000 0.016 0.000 1.047 329 I HN 0.777 nan 8.210 nan 0.000 0.422 330 G N -1.850 107.006 108.800 0.094 0.000 2.588 330 G HA2 0.179 4.142 3.960 0.005 0.000 0.278 330 G HA3 0.179 4.142 3.960 0.005 0.000 0.278 330 G C 0.923 175.938 174.900 0.190 0.000 1.307 330 G CA 0.057 45.268 45.100 0.184 0.000 1.016 330 G HN 0.213 nan 8.290 nan 0.000 0.503 331 R N -0.990 119.648 120.500 0.230 0.000 2.288 331 R HA -0.269 4.073 4.340 0.005 0.000 0.239 331 R C 1.720 177.986 176.300 -0.055 0.000 1.109 331 R CA 2.562 58.690 56.100 0.045 0.000 0.896 331 R CB -0.591 29.417 30.300 -0.487 0.000 0.967 331 R HN 0.678 nan 8.270 nan 0.000 0.420 332 H N -1.430 117.723 119.070 0.138 0.000 2.645 332 H HA 0.234 4.792 4.556 0.005 0.000 0.300 332 H C 0.774 176.141 175.328 0.066 0.000 1.065 332 H CA 0.559 56.661 56.048 0.091 0.000 1.173 332 H CB 0.470 30.269 29.762 0.061 0.000 1.383 332 H HN 0.523 nan 8.280 nan 0.000 0.566 333 G N -0.082 108.792 108.800 0.125 0.000 3.193 333 G HA2 0.008 3.970 3.960 0.005 0.000 0.186 333 G HA3 0.008 3.970 3.960 0.005 0.000 0.186 333 G C 0.639 175.554 174.900 0.026 0.000 1.536 333 G CA 0.210 45.356 45.100 0.076 0.000 0.943 333 G HN 0.158 nan 8.290 nan 0.000 0.781 334 V N 2.098 122.009 119.914 -0.005 0.000 3.129 334 V HA 0.042 4.165 4.120 0.005 0.000 0.259 334 V C 2.879 178.915 176.094 -0.098 0.000 1.116 334 V CA 2.847 65.123 62.300 -0.040 0.000 1.127 334 V CB -0.561 31.239 31.823 -0.038 0.000 0.742 334 V HN 0.690 nan 8.190 nan 0.000 0.474 335 T N -1.364 113.101 114.554 -0.147 0.000 2.857 335 T HA 0.167 4.520 4.350 0.005 0.000 0.266 335 T C 1.016 175.577 174.700 -0.233 0.000 1.048 335 T CA 0.846 62.752 62.100 -0.323 0.000 1.139 335 T CB -0.225 68.253 68.868 -0.650 0.000 0.874 335 T HN 0.648 nan 8.240 nan 0.000 0.455 336 G N 0.847 109.591 108.800 -0.092 0.000 2.723 336 G HA2 0.559 4.521 3.960 0.005 0.000 0.295 336 G HA3 0.559 4.521 3.960 0.005 0.000 0.295 336 G C -0.044 174.865 174.900 0.016 0.000 1.464 336 G CA -0.529 44.549 45.100 -0.037 0.000 1.012 336 G HN 0.149 nan 8.290 nan 0.000 0.522 337 E N 1.787 121.986 120.200 -0.001 0.000 3.091 337 E HA 0.065 4.417 4.350 0.005 0.000 0.264 337 E C 0.551 177.156 176.600 0.007 0.000 1.170 337 E CA 0.160 56.567 56.400 0.013 0.000 1.898 337 E CB 0.314 30.015 29.700 0.002 0.000 2.460 337 E HN 0.373 nan 8.360 nan 0.000 1.009 338 K N 0.945 121.338 120.400 -0.012 0.000 2.603 338 K HA 0.220 4.543 4.320 0.005 0.000 0.195 338 K C -0.300 176.281 176.600 -0.031 0.000 1.213 338 K CA -0.149 56.129 56.287 -0.014 0.000 1.084 338 K CB 0.937 33.431 32.500 -0.010 0.000 0.981 338 K HN 0.207 nan 8.250 nan 0.000 0.577 339 N N 0.332 119.005 118.700 -0.046 0.000 2.476 339 N HA 0.044 4.787 4.740 0.005 0.000 0.276 339 N C -0.207 175.253 175.510 -0.084 0.000 1.204 339 N CA -0.462 52.550 53.050 -0.064 0.000 0.974 339 N CB 0.772 39.213 38.487 -0.076 0.000 1.204 339 N HN -0.227 nan 8.380 nan 0.000 0.543 340 S N -0.343 115.295 115.700 -0.103 0.000 2.515 340 S HA 0.038 4.511 4.470 0.005 0.000 0.285 340 S C 1.520 176.029 174.600 -0.152 0.000 1.265 340 S CA -0.629 57.477 58.200 -0.157 0.000 1.079 340 S CB -0.346 62.719 63.200 -0.224 0.000 0.877 340 S HN 0.483 nan 8.310 nan 0.000 0.493 341 V N 5.082 124.909 119.914 -0.145 0.000 2.828 341 V HA -0.131 3.991 4.120 0.005 0.000 0.260 341 V C 1.667 177.698 176.094 -0.107 0.000 1.101 341 V CA 1.496 63.730 62.300 -0.109 0.000 1.123 341 V CB -1.091 30.695 31.823 -0.062 0.000 0.704 341 V HN 0.772 nan 8.190 nan 0.000 0.493 342 L N 1.194 122.349 121.223 -0.114 0.000 2.109 342 L HA 0.117 4.460 4.340 0.005 0.000 0.207 342 L C 2.928 179.765 176.870 -0.055 0.000 1.086 342 L CA 1.953 56.756 54.840 -0.062 0.000 0.760 342 L CB -1.219 40.819 42.059 -0.034 0.000 0.910 342 L HN 0.313 nan 8.230 nan 0.000 0.437 343 A N 0.520 123.294 122.820 -0.077 0.000 1.849 343 A HA -0.269 4.054 4.320 0.005 0.000 0.217 343 A C 2.437 179.964 177.584 -0.095 0.000 1.202 343 A CA 2.167 54.161 52.037 -0.073 0.000 0.629 343 A CB -0.615 18.330 19.000 -0.092 0.000 0.834 343 A HN 0.336 nan 8.150 nan 0.000 0.447 344 R N -0.086 120.299 120.500 -0.193 0.000 2.152 344 R HA 0.039 4.382 4.340 0.005 0.000 0.232 344 R C 2.187 178.305 176.300 -0.304 0.000 1.117 344 R CA 1.194 57.092 56.100 -0.336 0.000 0.981 344 R CB -0.598 29.255 30.300 -0.745 0.000 0.870 344 R HN 0.527 nan 8.270 nan 0.000 0.451 345 A N 0.779 123.490 122.820 -0.181 0.000 2.015 345 A HA 0.044 4.366 4.320 0.005 0.000 0.219 345 A C 2.126 179.720 177.584 0.016 0.000 1.163 345 A CA 1.417 53.428 52.037 -0.043 0.000 0.646 345 A CB -0.422 18.572 19.000 -0.010 0.000 0.806 345 A HN 0.347 nan 8.150 nan 0.000 0.448 346 A N -2.097 120.741 122.820 0.029 0.000 2.251 346 A HA 0.444 4.767 4.320 0.005 0.000 0.209 346 A C 0.332 177.984 177.584 0.113 0.000 1.187 346 A CA 0.011 52.083 52.037 0.058 0.000 0.823 346 A CB -0.289 18.743 19.000 0.053 0.000 0.846 346 A HN 0.521 nan 8.150 nan 0.000 0.486 347 F N 0.614 120.530 119.950 -0.057 0.000 2.493 347 F HA 0.457 4.987 4.527 0.005 0.000 0.329 347 F C 0.759 176.542 175.800 -0.027 0.000 1.126 347 F CA -0.839 57.133 58.000 -0.047 0.000 0.937 347 F CB 0.954 39.912 39.000 -0.069 0.000 1.146 347 F HN 0.336 nan 8.300 nan 0.000 0.442 348 E N 1.503 121.333 120.200 -0.617 0.000 3.669 348 E HA -0.329 4.024 4.350 0.005 0.000 0.355 348 E C -0.225 176.283 176.600 -0.154 0.000 1.404 348 E CA 1.945 58.062 56.400 -0.471 0.000 1.689 348 E CB -1.582 27.736 29.700 -0.636 0.000 1.592 348 E HN 0.519 nan 8.360 nan 0.000 0.353 349 V N 1.438 121.338 119.914 -0.024 0.000 2.644 349 V HA 0.413 4.535 4.120 0.005 0.000 0.295 349 V C 0.740 176.954 176.094 0.199 0.000 1.053 349 V CA 1.074 63.419 62.300 0.075 0.000 0.987 349 V CB 1.797 33.654 31.823 0.057 0.000 1.006 349 V HN 0.646 nan 8.190 nan 0.000 0.472 350 T N 3.486 118.118 114.554 0.131 0.000 3.431 350 T HA 0.103 4.456 4.350 0.005 0.000 0.207 350 T C 1.587 176.352 174.700 0.107 0.000 0.979 350 T CA 1.051 63.228 62.100 0.128 0.000 1.141 350 T CB -0.394 68.510 68.868 0.059 0.000 1.278 350 T HN 0.903 nan 8.240 nan 0.000 0.334 351 V N 2.433 122.379 119.914 0.053 0.000 2.257 351 V HA -0.344 3.779 4.120 0.005 0.000 0.257 351 V C 2.358 178.465 176.094 0.022 0.000 1.077 351 V CA 2.666 64.986 62.300 0.032 0.000 1.063 351 V CB -1.170 30.662 31.823 0.015 0.000 0.664 351 V HN 0.500 nan 8.190 nan 0.000 0.450 352 K N -0.701 119.697 120.400 -0.004 0.000 2.009 352 K HA -0.276 4.047 4.320 0.005 0.000 0.210 352 K C 2.339 178.904 176.600 -0.058 0.000 1.049 352 K CA 2.096 58.348 56.287 -0.058 0.000 0.929 352 K CB -0.478 31.949 32.500 -0.121 0.000 0.714 352 K HN 0.690 nan 8.250 nan 0.000 0.440 353 H N 0.531 119.606 119.070 0.008 0.000 2.422 353 H HA -0.107 4.451 4.556 0.005 0.000 0.298 353 H C 2.192 177.522 175.328 0.003 0.000 1.098 353 H CA 1.539 57.592 56.048 0.009 0.000 1.315 353 H CB 0.028 29.798 29.762 0.014 0.000 1.382 353 H HN 0.253 nan 8.280 nan 0.000 0.523 354 L N 0.091 121.383 121.223 0.116 0.000 2.131 354 L HA -0.092 4.251 4.340 0.005 0.000 0.206 354 L C 2.436 179.328 176.870 0.037 0.000 1.087 354 L CA 0.472 55.351 54.840 0.065 0.000 0.767 354 L CB -0.120 41.969 42.059 0.050 0.000 0.917 354 L HN 0.160 nan 8.230 nan 0.000 0.441 355 L N -1.213 120.026 121.223 0.026 0.000 2.131 355 L HA -0.099 4.243 4.340 0.005 0.000 0.206 355 L C 2.081 178.956 176.870 0.010 0.000 1.087 355 L CA 0.571 55.418 54.840 0.013 0.000 0.767 355 L CB -0.683 41.379 42.059 0.005 0.000 0.917 355 L HN 0.187 nan 8.230 nan 0.000 0.441 356 D N 1.037 121.442 120.400 0.007 0.000 2.104 356 D HA -0.177 4.466 4.640 0.005 0.000 0.194 356 D C 2.260 178.570 176.300 0.017 0.000 0.994 356 D CA 1.664 55.667 54.000 0.006 0.000 0.830 356 D CB -0.071 40.726 40.800 -0.006 0.000 0.959 356 D HN 0.281 nan 8.370 nan 0.000 0.452 357 A N 1.426 124.265 122.820 0.031 0.000 1.859 357 A HA -0.198 4.125 4.320 0.005 0.000 0.218 357 A C 2.361 179.953 177.584 0.012 0.000 1.209 357 A CA 3.043 55.094 52.037 0.024 0.000 0.639 357 A CB -1.152 17.864 19.000 0.027 0.000 0.835 357 A HN 0.263 nan 8.150 nan 0.000 0.450 358 A N -1.037 121.791 122.820 0.012 0.000 2.131 358 A HA 0.172 4.495 4.320 0.005 0.000 0.220 358 A C 2.263 179.852 177.584 0.007 0.000 1.158 358 A CA 2.233 54.275 52.037 0.009 0.000 0.665 358 A CB -0.741 18.265 19.000 0.010 0.000 0.795 358 A HN 1.065 nan 8.150 nan 0.000 0.460 359 A N -0.668 122.156 122.820 0.007 0.000 1.896 359 A HA 0.098 4.420 4.320 0.005 0.000 0.213 359 A C 1.923 179.510 177.584 0.005 0.000 1.306 359 A CA 0.454 52.494 52.037 0.005 0.000 0.626 359 A CB -0.365 18.637 19.000 0.003 0.000 0.994 359 A HN 0.296 nan 8.150 nan 0.000 0.475 360 R N -0.007 120.496 120.500 0.006 0.000 2.447 360 R HA -0.058 4.285 4.340 0.005 0.000 0.215 360 R C 1.459 177.761 176.300 0.004 0.000 1.130 360 R CA 0.897 57.000 56.100 0.006 0.000 1.075 360 R CB -0.726 29.579 30.300 0.008 0.000 0.824 360 R HN 0.868 nan 8.270 nan 0.000 0.484 361 G N 0.605 109.407 108.800 0.004 0.000 3.757 361 G HA2 -0.324 3.639 3.960 0.005 0.000 0.215 361 G HA3 -0.324 3.639 3.960 0.005 0.000 0.215 361 G C -0.210 174.690 174.900 -0.001 0.000 1.411 361 G CA 0.062 45.163 45.100 0.002 0.000 0.896 361 G HN 0.447 nan 8.290 nan 0.000 0.581 362 D N -1.331 119.068 120.400 -0.003 0.000 10.966 362 D HA -0.008 4.635 4.640 0.005 0.000 0.353 362 D C 0.934 177.224 176.300 -0.017 0.000 3.066 362 D CA 1.418 55.411 54.000 -0.011 0.000 2.617 362 D CB -0.374 40.419 40.800 -0.010 0.000 1.123 362 D HN 1.020 nan 8.370 nan 0.000 0.918 363 V N 0.514 120.410 119.914 -0.029 0.000 3.161 363 V HA 0.030 4.153 4.120 0.005 0.000 0.228 363 V C -0.019 176.036 176.094 -0.065 0.000 1.415 363 V CA 0.446 62.727 62.300 -0.031 0.000 1.285 363 V CB -0.139 31.674 31.823 -0.017 0.000 1.100 363 V HN 0.699 nan 8.190 nan 0.000 0.478 364 E N 2.451 122.599 120.200 -0.085 0.000 0.706 364 E HA -0.230 4.123 4.350 0.005 0.000 0.354 364 E C 0.806 177.267 176.600 -0.232 0.000 0.731 364 E CA 0.759 57.071 56.400 -0.148 0.000 1.332 364 E CB -0.280 29.314 29.700 -0.177 0.000 0.404 364 E HN 0.586 nan 8.360 nan 0.000 0.359 365 E N 0.965 121.087 120.200 -0.130 0.000 4.390 365 E HA -0.090 4.263 4.350 0.005 0.000 0.579 365 E C 0.483 176.943 176.600 -0.233 0.000 0.443 365 E CA 0.974 57.355 56.400 -0.032 0.000 3.898 365 E CB 0.098 29.843 29.700 0.075 0.000 2.141 365 E HN 0.468 nan 8.360 nan 0.000 0.302 366 F N -1.020 118.944 119.950 0.024 0.000 2.212 366 F HA 0.138 4.667 4.527 0.005 0.000 0.262 366 F C 1.427 177.233 175.800 0.011 0.000 0.906 366 F CA -0.123 57.892 58.000 0.025 0.000 1.127 366 F CB 0.025 39.057 39.000 0.053 0.000 1.178 366 F HN 0.207 nan 8.300 nan 0.000 0.779 367 K N 0.123 120.634 120.400 0.186 0.000 10.611 367 K HA -0.257 4.066 4.320 0.005 0.000 0.501 367 K C 1.061 177.708 176.600 0.078 0.000 0.444 367 K CA 1.640 57.982 56.287 0.093 0.000 1.786 367 K CB -2.221 30.305 32.500 0.043 0.000 0.803 367 K HN 0.450 nan 8.250 nan 0.000 1.210 368 G N 0.594 109.426 108.800 0.054 0.000 2.606 368 G HA2 0.342 4.305 3.960 0.005 0.000 0.252 368 G HA3 0.342 4.305 3.960 0.005 0.000 0.252 368 G C 1.283 176.211 174.900 0.048 0.000 1.206 368 G CA 0.216 45.334 45.100 0.029 0.000 0.861 368 G HN 0.464 nan 8.290 nan 0.000 0.561 369 V N 0.770 120.694 119.914 0.018 0.000 2.270 369 V HA -0.178 3.944 4.120 0.005 0.000 0.245 369 V C 2.695 178.808 176.094 0.030 0.000 1.043 369 V CA 2.463 64.772 62.300 0.015 0.000 1.014 369 V CB -1.046 30.773 31.823 -0.007 0.000 0.645 369 V HN 0.515 nan 8.190 nan 0.000 0.447 370 V N 0.874 120.798 119.914 0.016 0.000 2.282 370 V HA -0.279 3.844 4.120 0.005 0.000 0.249 370 V C 2.660 178.787 176.094 0.055 0.000 1.057 370 V CA 2.539 64.851 62.300 0.020 0.000 1.032 370 V CB -1.531 30.288 31.823 -0.007 0.000 0.645 370 V HN 0.615 nan 8.190 nan 0.000 0.447 371 E N 0.953 121.193 120.200 0.067 0.000 2.031 371 E HA -0.191 4.162 4.350 0.005 0.000 0.193 371 E C 2.188 178.975 176.600 0.310 0.000 0.994 371 E CA 1.528 58.002 56.400 0.122 0.000 0.800 371 E CB -0.456 29.268 29.700 0.040 0.000 0.752 371 E HN 0.532 nan 8.360 nan 0.000 0.447 372 N N 0.176 119.049 118.700 0.288 0.000 2.381 372 N HA -0.057 4.686 4.740 0.005 0.000 0.182 372 N C 1.506 177.059 175.510 0.071 0.000 1.025 372 N CA 0.492 53.678 53.050 0.226 0.000 0.888 372 N CB 0.028 38.572 38.487 0.095 0.000 0.965 372 N HN 0.170 nan 8.380 nan 0.000 0.438 373 I N -0.367 120.244 120.570 0.067 0.000 2.233 373 I HA -0.180 3.993 4.170 0.005 0.000 0.243 373 I C 1.606 177.751 176.117 0.047 0.000 1.093 373 I CA 0.559 61.877 61.300 0.030 0.000 1.380 373 I CB -0.021 37.990 38.000 0.019 0.000 1.067 373 I HN 0.011 nan 8.210 nan 0.000 0.413 374 I N 0.759 121.377 120.570 0.080 0.000 2.141 374 I HA -0.414 3.759 4.170 0.005 0.000 0.243 374 I C 2.316 178.478 176.117 0.075 0.000 1.035 374 I CA 1.789 63.140 61.300 0.085 0.000 1.302 374 I CB -0.375 37.692 38.000 0.112 0.000 1.006 374 I HN 0.308 nan 8.210 nan 0.000 0.413 375 I N -0.316 120.307 120.570 0.088 0.000 2.761 375 I HA -0.072 4.100 4.170 0.005 0.000 0.261 375 I C 1.748 177.863 176.117 -0.004 0.000 1.198 375 I CA 1.388 62.709 61.300 0.035 0.000 1.482 375 I CB -0.619 37.351 38.000 -0.049 0.000 1.100 375 I HN 0.572 nan 8.210 nan 0.000 0.445 376 G N 0.592 109.393 108.800 0.002 0.000 2.175 376 G HA2 -0.304 3.659 3.960 0.005 0.000 0.244 376 G HA3 -0.304 3.659 3.960 0.005 0.000 0.244 376 G C 0.325 175.235 174.900 0.017 0.000 0.982 376 G CA 0.480 45.582 45.100 0.003 0.000 0.641 376 G HN 0.594 nan 8.290 nan 0.000 0.527 377 H N 2.518 121.513 119.070 -0.126 0.000 2.652 377 H HA 0.556 5.115 4.556 0.005 0.000 0.298 377 H C -1.824 173.444 175.328 -0.101 0.000 1.076 377 H CA -1.691 54.275 56.048 -0.136 0.000 1.360 377 H CB 1.291 30.919 29.762 -0.225 0.000 1.421 377 H HN 0.186 nan 8.280 nan 0.000 0.464 378 P HA -0.034 nan 4.420 nan 0.000 0.265 378 P C 0.381 177.518 177.300 -0.272 0.000 1.193 378 P CA -0.235 62.725 63.100 -0.233 0.000 0.765 378 P CB 0.731 32.338 31.700 -0.155 0.000 0.823 379 I N 0.329 120.807 120.570 -0.152 0.000 2.836 379 I HA 0.135 4.308 4.170 0.005 0.000 0.285 379 I C 0.320 176.378 176.117 -0.098 0.000 1.174 379 I CA -0.100 61.131 61.300 -0.114 0.000 1.405 379 I CB -0.082 37.882 38.000 -0.060 0.000 1.385 379 I HN 0.210 nan 8.210 nan 0.000 0.594 380 K N 4.357 124.714 120.400 -0.072 0.000 2.675 380 K HA 0.401 4.724 4.320 0.005 0.000 0.213 380 K C -1.039 175.544 176.600 -0.029 0.000 1.074 380 K CA -0.155 56.102 56.287 -0.051 0.000 1.172 380 K CB -0.447 32.030 32.500 -0.039 0.000 0.927 380 K HN 0.605 nan 8.250 nan 0.000 0.471 381 L N -3.376 117.829 121.223 -0.029 0.000 2.408 381 L HA 0.930 5.273 4.340 0.005 0.000 0.268 381 L C 0.486 177.344 176.870 -0.021 0.000 0.986 381 L CA -0.934 53.894 54.840 -0.020 0.000 0.820 381 L CB 1.252 43.301 42.059 -0.016 0.000 1.303 381 L HN 0.173 nan 8.230 nan 0.000 0.411 382 G N 1.023 109.814 108.800 -0.015 0.000 2.516 382 G HA2 -0.225 3.738 3.960 0.005 0.000 0.220 382 G HA3 -0.225 3.738 3.960 0.005 0.000 0.220 382 G C 0.468 175.359 174.900 -0.014 0.000 1.165 382 G CA 0.131 45.223 45.100 -0.014 0.000 1.013 382 G HN 1.061 nan 8.290 nan 0.000 0.590 383 T N 1.233 115.778 114.554 -0.015 0.000 3.163 383 T HA 0.297 4.650 4.350 0.005 0.000 0.260 383 T C 1.940 176.628 174.700 -0.019 0.000 1.156 383 T CA 1.936 64.028 62.100 -0.014 0.000 1.072 383 T CB -0.823 68.038 68.868 -0.012 0.000 0.937 383 T HN 1.549 nan 8.240 nan 0.000 0.528 384 G N 0.243 109.028 108.800 -0.025 0.000 3.020 384 G HA2 0.135 4.097 3.960 0.005 0.000 0.217 384 G HA3 0.135 4.097 3.960 0.005 0.000 0.217 384 G C 1.265 176.150 174.900 -0.026 0.000 1.144 384 G CA 0.046 45.126 45.100 -0.033 0.000 0.760 384 G HN 0.554 nan 8.290 nan 0.000 0.548 385 M N 0.502 120.091 119.600 -0.018 0.000 2.288 385 M HA 0.252 4.735 4.480 0.005 0.000 0.266 385 M C 0.655 176.950 176.300 -0.008 0.000 1.072 385 M CA 0.580 55.873 55.300 -0.012 0.000 1.132 385 M CB 0.322 32.917 32.600 -0.009 0.000 1.386 385 M HN -0.090 nan 8.290 nan 0.000 0.432 386 V N 3.922 123.832 119.914 -0.008 0.000 2.405 386 V HA 0.104 4.227 4.120 0.005 0.000 0.264 386 V C -0.607 175.484 176.094 -0.004 0.000 1.048 386 V CA -0.302 61.995 62.300 -0.005 0.000 0.966 386 V CB 0.214 32.035 31.823 -0.004 0.000 1.015 386 V HN 0.480 nan 8.190 nan 0.000 0.477 387 E N 7.658 127.857 120.200 -0.002 0.000 2.133 387 E HA 0.620 4.973 4.350 0.005 0.000 0.274 387 E C -1.027 175.573 176.600 0.000 0.000 0.930 387 E CA -0.735 55.664 56.400 -0.001 0.000 0.770 387 E CB 1.553 31.254 29.700 0.001 0.000 1.104 387 E HN 0.619 nan 8.360 nan 0.000 0.403 388 L N 1.446 122.669 121.223 0.000 0.000 2.298 388 L HA 0.740 5.083 4.340 0.005 0.000 0.268 388 L C 0.121 176.991 176.870 0.001 0.000 1.010 388 L CA -1.194 53.646 54.840 0.000 0.000 0.812 388 L CB 1.932 43.991 42.059 -0.000 0.000 1.331 388 L HN 0.545 nan 8.230 nan 0.000 0.450 389 T N 1.293 115.847 114.554 0.001 0.000 3.186 389 T HA 0.450 4.803 4.350 0.005 0.000 0.320 389 T C -0.025 174.675 174.700 0.000 0.000 0.955 389 T CA -0.529 61.571 62.100 0.001 0.000 1.030 389 T CB 0.209 69.077 68.868 0.001 0.000 1.013 389 T HN 0.626 nan 8.240 nan 0.000 0.454 390 M N 2.646 122.246 119.600 0.001 0.000 7.319 390 M HA -0.224 4.259 4.480 0.005 0.000 0.159 390 M C 0.904 177.204 176.300 -0.000 0.000 0.480 390 M CA 1.714 57.014 55.300 0.000 0.000 1.311 390 M CB -1.213 31.387 32.600 0.000 0.000 0.421 390 M HN 1.113 nan 8.290 nan 0.000 0.180 391 R N -1.976 118.524 120.500 -0.000 0.000 2.589 391 R HA 0.058 4.400 4.340 0.005 0.000 0.112 391 R C -3.029 173.271 176.300 -0.000 0.000 0.492 391 R CA -0.138 55.962 56.100 -0.000 0.000 0.813 391 R CB -2.647 27.653 30.300 -0.000 0.000 0.904 391 R HN 0.597 nan 8.270 nan 0.000 0.598 392 P HA 0.417 nan 4.420 nan 0.000 0.276 392 P C 0.917 178.217 177.300 -0.000 0.000 1.230 392 P CA -0.315 62.784 63.100 -0.000 0.000 0.776 392 P CB 0.789 32.489 31.700 -0.000 0.000 0.888 393 I N 1.308 121.878 120.570 -0.001 0.000 3.503 393 I HA 0.404 4.577 4.170 0.005 0.000 0.240 393 I C 0.599 176.715 176.117 -0.001 0.000 1.315 393 I CA -0.881 60.418 61.300 -0.001 0.000 0.759 393 I CB 0.101 38.100 38.000 -0.001 0.000 1.733 393 I HN 0.172 nan 8.210 nan 0.000 0.854 394 L N 1.270 122.493 121.223 -0.001 0.000 2.666 394 L HA 0.406 4.749 4.340 0.005 0.000 0.258 394 L C -0.690 176.180 176.870 -0.001 0.000 0.991 394 L CA -0.399 54.441 54.840 -0.001 0.000 0.916 394 L CB 0.609 42.668 42.059 -0.001 0.000 1.199 394 L HN 0.696 nan 8.230 nan 0.000 0.439 395 R N 0.000 120.500 120.500 -0.001 0.000 2.786 395 R HA 0.000 4.343 4.340 0.005 0.000 0.208 395 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 395 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535