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 2wqv_1_B DATA FIRST_RESID 37 DATA SEQUENCE TITVPTPIKQ IFSDDAFAET IKDNLKKKSV TDAVTQNELN SIDQIIANNS DATA SEQUENCE DIKSVQGIQY LPNVTKLFLN GNKLTDIKPL ANLKNLGWLF LDENKVKDLS DATA SEQUENCE SLKDLKKLKS LSLEHNGISD INGLVHLPQL ESLYLGNNKI TDITVLSRLT DATA SEQUENCE KLDTLSLEDN QISDIVPLAG LTKLQNLYLS KNHISDLRAL AGLKNLDVLE DATA SEQUENCE LFSQECLNKP INHQSNLVVP NTVKNTDGSL VTPEIISDDG DYEKPNVKWH DATA SEQUENCE LPEFTNEVSF IFYQPVTIGK AKARFHGRVT QPLK 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.753 174.700 0.088 0.000 1.109 37 T CA 0.000 62.181 62.100 0.135 0.000 1.349 37 T CB 0.000 68.907 68.868 0.065 0.000 0.612 38 I N 3.712 124.332 120.570 0.083 0.000 2.472 38 I HA 0.059 4.227 4.170 -0.002 0.000 0.305 38 I C 2.028 178.150 176.117 0.008 0.000 1.196 38 I CA 0.164 61.462 61.300 -0.003 0.000 1.613 38 I CB 0.015 37.988 38.000 -0.045 0.000 1.501 38 I HN 0.824 nan 8.210 nan 0.000 0.754 39 T N 1.333 115.891 114.554 0.006 0.000 3.100 39 T HA 0.113 4.462 4.350 -0.002 0.000 0.253 39 T C 0.495 175.194 174.700 -0.001 0.000 1.118 39 T CA 0.014 62.118 62.100 0.007 0.000 1.058 39 T CB -0.062 68.811 68.868 0.008 0.000 0.953 39 T HN 0.333 nan 8.240 nan 0.000 0.515 40 V N -2.136 117.773 119.914 -0.009 0.000 2.962 40 V HA 0.728 4.847 4.120 -0.002 0.000 0.313 40 V C -3.130 172.953 176.094 -0.018 0.000 1.099 40 V CA -3.112 59.181 62.300 -0.011 0.000 0.971 40 V CB 1.888 33.704 31.823 -0.012 0.000 1.028 40 V HN -0.118 nan 8.190 nan 0.000 0.430 41 P HA 0.210 nan 4.420 nan 0.000 0.263 41 P C -0.249 177.036 177.300 -0.025 0.000 1.195 41 P CA 0.667 63.758 63.100 -0.016 0.000 0.762 41 P CB 0.251 31.946 31.700 -0.009 0.000 0.799 42 T N 5.420 119.953 114.554 -0.037 0.000 2.824 42 T HA 0.411 4.760 4.350 -0.002 0.000 0.282 42 T C -2.563 172.115 174.700 -0.038 0.000 0.993 42 T CA -1.868 60.201 62.100 -0.051 0.000 0.967 42 T CB 1.213 70.024 68.868 -0.096 0.000 0.960 42 T HN 0.159 nan 8.240 nan 0.000 0.441 43 P HA 0.149 nan 4.420 nan 0.000 0.264 43 P C 0.831 178.136 177.300 0.009 0.000 1.183 43 P CA 0.048 63.143 63.100 -0.007 0.000 0.763 43 P CB 0.348 32.044 31.700 -0.007 0.000 0.807 44 I N 2.798 123.398 120.570 0.050 0.000 2.151 44 I HA -0.333 3.835 4.170 -0.002 0.000 0.243 44 I C 2.356 178.580 176.117 0.178 0.000 1.080 44 I CA 1.742 63.132 61.300 0.149 0.000 1.339 44 I CB -0.443 37.611 38.000 0.090 0.000 1.039 44 I HN 0.480 nan 8.210 nan 0.000 0.409 45 K N 0.741 121.194 120.400 0.088 0.000 2.160 45 K HA -0.272 4.047 4.320 -0.002 0.000 0.206 45 K C 2.056 178.689 176.600 0.054 0.000 1.047 45 K CA 1.737 58.070 56.287 0.076 0.000 0.930 45 K CB -0.037 32.485 32.500 0.038 0.000 0.720 45 K HN 0.452 nan 8.250 nan 0.000 0.450 46 Q N -0.332 119.472 119.800 0.005 0.000 2.331 46 Q HA 0.015 4.353 4.340 -0.002 0.000 0.203 46 Q C 1.932 177.860 176.000 -0.119 0.000 0.944 46 Q CA 0.732 56.509 55.803 -0.043 0.000 0.892 46 Q CB 0.230 28.934 28.738 -0.057 0.000 0.983 46 Q HN 0.377 nan 8.270 nan 0.000 0.482 47 I N -0.708 119.742 120.570 -0.200 0.000 2.429 47 I HA -0.073 4.096 4.170 -0.002 0.000 0.247 47 I C 0.050 175.856 176.117 -0.519 0.000 1.099 47 I CA 0.497 61.488 61.300 -0.515 0.000 1.422 47 I CB 0.359 37.850 38.000 -0.848 0.000 1.112 47 I HN -0.012 nan 8.210 nan 0.000 0.430 48 F N 1.173 121.123 119.950 0.001 0.000 2.334 48 F HA 0.178 4.704 4.527 -0.002 0.000 0.367 48 F C 1.630 177.486 175.800 0.093 0.000 1.115 48 F CA -0.647 57.412 58.000 0.098 0.000 1.116 48 F CB 0.805 39.852 39.000 0.079 0.000 1.230 48 F HN -0.084 nan 8.300 nan 0.000 0.484 49 S N -0.461 115.366 115.700 0.211 0.000 2.419 49 S HA -0.165 4.303 4.470 -0.002 0.000 0.233 49 S C 0.484 175.175 174.600 0.151 0.000 1.016 49 S CA 0.597 58.879 58.200 0.137 0.000 0.974 49 S CB -0.224 63.033 63.200 0.094 0.000 0.786 49 S HN 0.585 nan 8.310 nan 0.000 0.492 50 D N 1.566 122.095 120.400 0.215 0.000 2.280 50 D HA 0.232 4.871 4.640 -0.002 0.000 0.243 50 D C 0.161 176.569 176.300 0.180 0.000 1.129 50 D CA -0.452 53.657 54.000 0.182 0.000 0.848 50 D CB 1.111 42.026 40.800 0.192 0.000 1.107 50 D HN -0.132 nan 8.370 nan 0.000 0.471 51 D N 3.047 123.516 120.400 0.115 0.000 2.123 51 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 51 D C 1.768 178.115 176.300 0.077 0.000 0.992 51 D CA 1.527 55.576 54.000 0.082 0.000 0.833 51 D CB -0.154 40.680 40.800 0.056 0.000 0.954 51 D HN 0.555 nan 8.370 nan 0.000 0.455 52 A N 0.373 123.250 122.820 0.095 0.000 1.883 52 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 52 A C 2.117 179.781 177.584 0.133 0.000 1.186 52 A CA 1.192 53.286 52.037 0.094 0.000 0.624 52 A CB -0.974 18.083 19.000 0.095 0.000 0.822 52 A HN 0.248 nan 8.150 nan 0.000 0.444 53 F N 0.753 120.701 119.950 -0.004 0.000 2.206 53 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 53 F C 2.519 178.233 175.800 -0.142 0.000 1.090 53 F CA 0.542 58.514 58.000 -0.046 0.000 1.323 53 F CB -0.637 38.368 39.000 0.009 0.000 1.028 53 F HN 0.253 nan 8.300 nan 0.000 0.492 54 A N -0.027 122.726 122.820 -0.112 0.000 1.883 54 A HA -0.262 4.056 4.320 -0.002 0.000 0.217 54 A C 2.118 179.559 177.584 -0.238 0.000 1.186 54 A CA 1.957 53.861 52.037 -0.222 0.000 0.624 54 A CB -1.027 17.983 19.000 0.016 0.000 0.822 54 A HN 0.403 nan 8.150 nan 0.000 0.444 55 E N -0.597 119.533 120.200 -0.117 0.000 2.070 55 E HA -0.148 4.201 4.350 -0.002 0.000 0.197 55 E C 2.088 178.605 176.600 -0.138 0.000 1.004 55 E CA 1.999 58.343 56.400 -0.093 0.000 0.805 55 E CB -0.584 29.095 29.700 -0.035 0.000 0.744 55 E HN 0.531 nan 8.360 nan 0.000 0.451 56 T N 0.706 115.162 114.554 -0.164 0.000 2.684 56 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 56 T C 1.668 176.197 174.700 -0.285 0.000 1.036 56 T CA 1.344 63.340 62.100 -0.172 0.000 1.148 56 T CB -0.159 68.654 68.868 -0.091 0.000 0.863 56 T HN 0.129 nan 8.240 nan 0.000 0.436 57 I N 1.443 121.699 120.570 -0.523 0.000 2.252 57 I HA -0.122 4.047 4.170 -0.002 0.000 0.245 57 I C 2.474 178.415 176.117 -0.293 0.000 1.102 57 I CA 1.338 62.313 61.300 -0.542 0.000 1.385 57 I CB -1.045 36.356 38.000 -0.998 0.000 1.064 57 I HN 0.360 nan 8.210 nan 0.000 0.414 58 K N 1.239 121.498 120.400 -0.236 0.000 2.044 58 K HA -0.251 4.067 4.320 -0.002 0.000 0.210 58 K C 1.585 178.125 176.600 -0.099 0.000 1.049 58 K CA 2.230 58.439 56.287 -0.130 0.000 0.927 58 K CB -0.077 32.365 32.500 -0.097 0.000 0.713 58 K HN 0.211 nan 8.250 nan 0.000 0.443 59 D N 0.379 120.719 120.400 -0.101 0.000 2.123 59 D HA -0.091 4.548 4.640 -0.002 0.000 0.200 59 D C 1.736 177.997 176.300 -0.064 0.000 0.976 59 D CA 0.794 54.752 54.000 -0.069 0.000 0.831 59 D CB -0.403 40.362 40.800 -0.058 0.000 0.974 59 D HN 0.340 nan 8.370 nan 0.000 0.469 60 N N 0.511 119.162 118.700 -0.082 0.000 2.223 60 N HA -0.091 4.647 4.740 -0.002 0.000 0.185 60 N C 1.659 177.138 175.510 -0.051 0.000 1.016 60 N CA 0.509 53.523 53.050 -0.061 0.000 0.863 60 N CB 0.049 38.497 38.487 -0.066 0.000 0.983 60 N HN 0.216 nan 8.380 nan 0.000 0.429 61 L N 0.861 122.044 121.223 -0.066 0.000 2.591 61 L HA 0.072 4.410 4.340 -0.002 0.000 0.228 61 L C 0.205 177.055 176.870 -0.034 0.000 1.133 61 L CA 0.253 55.066 54.840 -0.044 0.000 0.880 61 L CB -0.050 41.980 42.059 -0.048 0.000 1.033 61 L HN 0.055 nan 8.230 nan 0.000 0.450 62 K N -0.579 119.799 120.400 -0.037 0.000 3.129 62 K HA -0.182 4.137 4.320 -0.002 0.000 0.273 62 K C -0.168 176.416 176.600 -0.027 0.000 1.123 62 K CA 0.732 57.002 56.287 -0.029 0.000 0.800 62 K CB -1.421 31.067 32.500 -0.021 0.000 1.238 62 K HN 0.265 nan 8.250 nan 0.000 0.492 63 K N 0.725 121.105 120.400 -0.033 0.000 2.127 63 K HA 0.214 4.533 4.320 -0.002 0.000 0.240 63 K C 1.121 177.705 176.600 -0.026 0.000 1.024 63 K CA -0.520 55.750 56.287 -0.027 0.000 0.918 63 K CB 0.880 33.362 32.500 -0.030 0.000 1.108 63 K HN 0.031 nan 8.250 nan 0.000 0.485 64 K N 0.044 120.432 120.400 -0.021 0.000 2.166 64 K HA -0.012 4.306 4.320 -0.002 0.000 0.201 64 K C 0.451 177.040 176.600 -0.018 0.000 1.052 64 K CA 0.471 56.747 56.287 -0.018 0.000 0.969 64 K CB 0.438 32.930 32.500 -0.013 0.000 0.761 64 K HN 0.452 nan 8.250 nan 0.000 0.459 65 S N -0.946 114.743 115.700 -0.019 0.000 2.541 65 S HA 0.153 4.622 4.470 -0.002 0.000 0.271 65 S C 0.595 175.184 174.600 -0.018 0.000 1.133 65 S CA -0.558 57.632 58.200 -0.016 0.000 0.876 65 S CB 1.723 64.917 63.200 -0.010 0.000 1.105 65 S HN 0.059 nan 8.310 nan 0.000 0.470 66 V N 1.620 121.524 119.914 -0.017 0.000 3.078 66 V HA 0.073 4.192 4.120 -0.002 0.000 0.265 66 V C 1.897 177.993 176.094 0.002 0.000 1.122 66 V CA 2.056 64.348 62.300 -0.012 0.000 1.141 66 V CB -1.727 30.091 31.823 -0.008 0.000 0.735 66 V HN 1.032 nan 8.190 nan 0.000 0.498 67 T N -3.191 111.364 114.554 0.000 0.000 3.148 67 T HA 0.071 4.420 4.350 -0.002 0.000 0.253 67 T C 0.353 175.052 174.700 -0.000 0.000 1.134 67 T CA 0.011 62.112 62.100 0.002 0.000 1.051 67 T CB -0.647 68.221 68.868 0.000 0.000 0.959 67 T HN 0.482 nan 8.240 nan 0.000 0.525 68 D N 2.565 122.964 120.400 -0.002 0.000 2.351 68 D HA 0.527 5.165 4.640 -0.002 0.000 0.251 68 D C 0.304 176.604 176.300 -0.000 0.000 1.137 68 D CA -0.059 53.939 54.000 -0.004 0.000 0.879 68 D CB 1.312 42.107 40.800 -0.007 0.000 1.181 68 D HN 0.506 nan 8.370 nan 0.000 0.448 69 A N 1.953 124.771 122.820 -0.003 0.000 2.445 69 A HA 0.442 4.761 4.320 -0.002 0.000 0.242 69 A C 0.184 177.768 177.584 0.001 0.000 1.075 69 A CA -0.309 51.726 52.037 -0.004 0.000 0.777 69 A CB 0.324 19.320 19.000 -0.008 0.000 1.013 69 A HN 0.435 nan 8.150 nan 0.000 0.493 70 V N -0.210 119.705 119.914 0.002 0.000 2.876 70 V HA 0.847 4.966 4.120 -0.002 0.000 0.312 70 V C 0.086 176.182 176.094 0.004 0.000 1.085 70 V CA -0.132 62.174 62.300 0.010 0.000 0.945 70 V CB 1.164 33.007 31.823 0.033 0.000 1.017 70 V HN 1.248 nan 8.190 nan 0.000 0.428 71 T N -0.191 114.369 114.554 0.011 0.000 2.862 71 T HA 0.399 4.748 4.350 -0.002 0.000 0.276 71 T C 0.700 175.416 174.700 0.026 0.000 0.974 71 T CA 0.285 62.393 62.100 0.012 0.000 0.966 71 T CB 1.579 70.454 68.868 0.013 0.000 1.072 71 T HN 0.818 nan 8.240 nan 0.000 0.538 72 Q N 0.428 120.247 119.800 0.033 0.000 2.172 72 Q HA -0.052 4.286 4.340 -0.002 0.000 0.200 72 Q C 2.087 178.118 176.000 0.051 0.000 0.964 72 Q CA 1.764 57.601 55.803 0.056 0.000 0.855 72 Q CB -0.745 28.032 28.738 0.064 0.000 0.918 72 Q HN 0.853 nan 8.270 nan 0.000 0.444 73 N N -0.013 118.708 118.700 0.035 0.000 2.069 73 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 73 N C 1.402 176.931 175.510 0.031 0.000 1.031 73 N CA 1.853 54.921 53.050 0.029 0.000 0.852 73 N CB -0.023 38.475 38.487 0.020 0.000 1.018 73 N HN 0.353 nan 8.380 nan 0.000 0.423 74 E N -0.050 120.169 120.200 0.031 0.000 2.038 74 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 74 E C 2.062 178.689 176.600 0.046 0.000 1.000 74 E CA 1.354 57.773 56.400 0.031 0.000 0.803 74 E CB -0.220 29.496 29.700 0.026 0.000 0.750 74 E HN 0.420 nan 8.360 nan 0.000 0.448 75 L N 1.187 122.451 121.223 0.068 0.000 2.083 75 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 75 L C 1.973 178.895 176.870 0.086 0.000 1.083 75 L CA 0.680 55.581 54.840 0.102 0.000 0.752 75 L CB -0.460 41.689 42.059 0.149 0.000 0.899 75 L HN 0.134 nan 8.230 nan 0.000 0.433 76 N N -0.267 118.473 118.700 0.067 0.000 2.453 76 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 76 N C 1.824 177.356 175.510 0.036 0.000 1.041 76 N CA 1.424 54.503 53.050 0.049 0.000 0.900 76 N CB -0.090 38.420 38.487 0.038 0.000 0.961 76 N HN 0.382 nan 8.380 nan 0.000 0.443 77 S N -0.773 114.947 115.700 0.033 0.000 2.556 77 S HA 0.239 4.708 4.470 -0.002 0.000 0.216 77 S C 0.642 175.255 174.600 0.022 0.000 0.970 77 S CA -0.417 57.796 58.200 0.022 0.000 0.912 77 S CB -0.057 63.154 63.200 0.017 0.000 0.790 77 S HN 0.079 nan 8.310 nan 0.000 0.504 78 I N 2.937 123.527 120.570 0.032 0.000 2.436 78 I HA 0.178 4.347 4.170 -0.002 0.000 0.289 78 I C 1.113 177.249 176.117 0.031 0.000 1.083 78 I CA -0.125 61.194 61.300 0.033 0.000 1.372 78 I CB 0.967 38.992 38.000 0.043 0.000 1.408 78 I HN 0.121 nan 8.210 nan 0.000 0.516 79 D N 4.497 124.910 120.400 0.022 0.000 2.327 79 D HA -0.021 4.618 4.640 -0.002 0.000 0.205 79 D C 0.396 176.712 176.300 0.026 0.000 0.989 79 D CA 0.763 54.769 54.000 0.010 0.000 0.873 79 D CB 0.540 41.336 40.800 -0.007 0.000 0.955 79 D HN 0.575 nan 8.370 nan 0.000 0.515 80 Q N 0.157 119.992 119.800 0.060 0.000 2.268 80 Q HA 0.444 4.783 4.340 -0.002 0.000 0.266 80 Q C -1.740 174.344 176.000 0.140 0.000 1.006 80 Q CA -0.591 55.284 55.803 0.121 0.000 0.824 80 Q CB 1.494 30.311 28.738 0.132 0.000 1.306 80 Q HN 0.070 nan 8.270 nan 0.000 0.424 81 I N 5.098 125.790 120.570 0.204 0.000 2.382 81 I HA 0.392 4.560 4.170 -0.002 0.000 0.286 81 I C -0.665 175.642 176.117 0.317 0.000 1.002 81 I CA -0.635 60.783 61.300 0.198 0.000 1.135 81 I CB 1.627 39.742 38.000 0.192 0.000 1.288 81 I HN 0.575 nan 8.210 nan 0.000 0.448 82 I N 6.489 127.185 120.570 0.210 0.000 2.307 82 I HA 0.400 4.568 4.170 -0.002 0.000 0.287 82 I C 0.551 176.753 176.117 0.141 0.000 1.054 82 I CA 0.098 61.501 61.300 0.172 0.000 1.218 82 I CB 1.276 39.266 38.000 -0.017 0.000 1.398 82 I HN 0.681 nan 8.210 nan 0.000 0.475 83 A N 4.473 127.418 122.820 0.208 0.000 2.674 83 A HA 0.386 4.704 4.320 -0.002 0.000 0.286 83 A C -0.200 177.472 177.584 0.148 0.000 0.980 83 A CA -0.636 51.505 52.037 0.172 0.000 1.028 83 A CB -0.471 18.675 19.000 0.244 0.000 1.199 83 A HN 0.647 nan 8.150 nan 0.000 0.499 84 N N 1.610 120.384 118.700 0.122 0.000 2.508 84 N HA 0.187 4.926 4.740 -0.002 0.000 0.264 84 N C 0.226 175.771 175.510 0.059 0.000 1.216 84 N CA 0.153 53.259 53.050 0.094 0.000 0.943 84 N CB -0.030 38.496 38.487 0.065 0.000 1.113 84 N HN 0.393 nan 8.380 nan 0.000 0.447 85 N N -0.718 118.010 118.700 0.047 0.000 2.740 85 N HA -0.187 4.552 4.740 -0.002 0.000 0.248 85 N C -0.807 174.720 175.510 0.029 0.000 1.062 85 N CA 0.405 53.471 53.050 0.027 0.000 0.704 85 N CB -0.912 37.582 38.487 0.011 0.000 0.968 85 N HN 0.445 nan 8.380 nan 0.000 0.547 86 S N -0.374 115.352 115.700 0.044 0.000 2.701 86 S HA 0.084 4.552 4.470 -0.002 0.000 0.242 86 S C 0.379 175.009 174.600 0.050 0.000 1.025 86 S CA -0.170 58.059 58.200 0.049 0.000 1.016 86 S CB 0.695 63.938 63.200 0.071 0.000 0.977 86 S HN 0.472 nan 8.310 nan 0.000 0.546 87 D N 1.187 121.612 120.400 0.040 0.000 2.945 87 D HA -0.155 4.484 4.640 -0.002 0.000 0.225 87 D C -0.415 175.911 176.300 0.043 0.000 1.158 87 D CA 0.364 54.385 54.000 0.035 0.000 0.805 87 D CB -1.575 39.242 40.800 0.030 0.000 1.098 87 D HN 0.473 nan 8.370 nan 0.000 0.426 88 I N 0.317 120.917 120.570 0.051 0.000 2.598 88 I HA -0.031 4.137 4.170 -0.002 0.000 0.284 88 I C 1.717 177.841 176.117 0.011 0.000 1.140 88 I CA 0.551 61.880 61.300 0.048 0.000 1.420 88 I CB 0.760 38.783 38.000 0.037 0.000 1.387 88 I HN -0.027 nan 8.210 nan 0.000 0.553 89 K N 3.099 123.508 120.400 0.015 0.000 2.355 89 K HA 0.195 4.514 4.320 -0.002 0.000 0.198 89 K C 0.154 176.745 176.600 -0.016 0.000 1.039 89 K CA 0.174 56.463 56.287 0.004 0.000 1.075 89 K CB 0.621 33.133 32.500 0.019 0.000 0.870 89 K HN 0.561 nan 8.250 nan 0.000 0.540 90 S N 0.315 115.992 115.700 -0.038 0.000 2.582 90 S HA 0.106 4.574 4.470 -0.002 0.000 0.287 90 S C -0.224 174.269 174.600 -0.178 0.000 1.146 90 S CA -0.819 57.343 58.200 -0.064 0.000 0.941 90 S CB 1.441 64.644 63.200 0.005 0.000 1.115 90 S HN 0.017 nan 8.310 nan 0.000 0.458 91 V N 2.191 121.924 119.914 -0.302 0.000 3.415 91 V HA 0.442 4.561 4.120 -0.002 0.000 0.325 91 V C 0.577 176.621 176.094 -0.082 0.000 1.313 91 V CA -0.091 61.858 62.300 -0.585 0.000 1.228 91 V CB -0.655 30.808 31.823 -0.601 0.000 1.131 91 V HN 0.762 nan 8.190 nan 0.000 0.433 92 Q N 1.930 121.757 119.800 0.045 0.000 2.269 92 Q HA 0.414 4.753 4.340 -0.002 0.000 0.300 92 Q C 1.274 177.438 176.000 0.273 0.000 1.070 92 Q CA 1.769 57.649 55.803 0.129 0.000 0.957 92 Q CB 0.226 29.021 28.738 0.095 0.000 1.131 92 Q HN 1.019 nan 8.270 nan 0.000 0.377 93 G N 3.737 112.675 108.800 0.231 0.000 2.253 93 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.209 93 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.209 93 G C 0.687 175.805 174.900 0.364 0.000 0.997 93 G CA 0.092 45.280 45.100 0.146 0.000 0.640 93 G HN 0.674 nan 8.290 nan 0.000 0.496 94 I N 1.264 122.154 120.570 0.533 0.000 2.756 94 I HA -0.100 4.069 4.170 -0.002 0.000 0.262 94 I C 2.530 178.811 176.117 0.273 0.000 1.225 94 I CA 1.866 63.478 61.300 0.520 0.000 1.472 94 I CB 0.056 38.288 38.000 0.386 0.000 1.094 94 I HN 0.355 nan 8.210 nan 0.000 0.454 95 Q N -0.111 119.781 119.800 0.152 0.000 2.135 95 Q HA -0.236 4.103 4.340 -0.002 0.000 0.204 95 Q C 1.445 177.396 176.000 -0.082 0.000 0.981 95 Q CA 1.860 57.649 55.803 -0.023 0.000 0.856 95 Q CB -0.485 28.157 28.738 -0.160 0.000 0.902 95 Q HN 0.585 nan 8.270 nan 0.000 0.425 96 Y N -0.582 119.735 120.300 0.028 0.000 2.619 96 Y HA 0.039 4.588 4.550 -0.002 0.000 0.308 96 Y C -0.034 175.912 175.900 0.076 0.000 1.192 96 Y CA 0.095 58.203 58.100 0.013 0.000 1.319 96 Y CB 0.246 38.660 38.460 -0.075 0.000 1.030 96 Y HN 0.012 nan 8.280 nan 0.000 0.517 97 L N 1.935 123.288 121.223 0.217 0.000 2.719 97 L HA 0.269 4.608 4.340 -0.002 0.000 0.236 97 L C -1.621 175.306 176.870 0.096 0.000 1.221 97 L CA -1.285 53.658 54.840 0.172 0.000 1.048 97 L CB 0.643 42.830 42.059 0.214 0.000 1.364 97 L HN -0.138 nan 8.230 nan 0.000 0.447 98 P HA -0.063 nan 4.420 nan 0.000 0.226 98 P C 0.375 177.684 177.300 0.016 0.000 1.153 98 P CA 1.016 64.127 63.100 0.020 0.000 0.777 98 P CB 0.416 32.116 31.700 0.001 0.000 0.794 99 N N -0.641 118.074 118.700 0.025 0.000 2.205 99 N HA 0.033 4.771 4.740 -0.002 0.000 0.201 99 N C 0.250 175.764 175.510 0.006 0.000 1.128 99 N CA -0.162 52.894 53.050 0.010 0.000 0.867 99 N CB 0.403 38.896 38.487 0.011 0.000 0.996 99 N HN 0.033 nan 8.380 nan 0.000 0.503 100 V N 2.322 122.248 119.914 0.021 0.000 2.599 100 V HA 0.015 4.134 4.120 -0.002 0.000 0.300 100 V C 1.383 177.465 176.094 -0.020 0.000 1.034 100 V CA 1.033 63.343 62.300 0.017 0.000 1.115 100 V CB 0.776 32.630 31.823 0.052 0.000 0.934 100 V HN 0.443 nan 8.190 nan 0.000 0.485 101 T N 3.044 117.567 114.554 -0.052 0.000 2.969 101 T HA 0.365 4.714 4.350 -0.002 0.000 0.250 101 T C 0.430 175.034 174.700 -0.160 0.000 1.021 101 T CA -0.096 61.937 62.100 -0.111 0.000 1.003 101 T CB 0.128 68.906 68.868 -0.151 0.000 1.040 101 T HN 0.612 nan 8.240 nan 0.000 0.492 102 K N 0.793 121.127 120.400 -0.109 0.000 2.397 102 K HA 0.720 5.038 4.320 -0.002 0.000 0.253 102 K C -1.644 174.922 176.600 -0.055 0.000 0.932 102 K CA -0.525 55.695 56.287 -0.112 0.000 0.795 102 K CB 2.750 35.258 32.500 0.012 0.000 1.159 102 K HN 0.101 nan 8.250 nan 0.000 0.424 103 L N 3.902 124.991 121.223 -0.224 0.000 2.404 103 L HA 0.487 4.826 4.340 -0.002 0.000 0.272 103 L C -1.404 175.342 176.870 -0.208 0.000 0.980 103 L CA -0.708 54.078 54.840 -0.090 0.000 0.836 103 L CB 1.036 43.060 42.059 -0.059 0.000 1.238 103 L HN 0.576 nan 8.230 nan 0.000 0.408 104 F N 5.132 125.206 119.950 0.206 0.000 2.293 104 F HA 0.357 4.883 4.527 -0.001 0.000 0.370 104 F C 0.597 176.499 175.800 0.171 0.000 1.090 104 F CA -0.276 57.884 58.000 0.266 0.000 1.133 104 F CB 0.775 39.926 39.000 0.252 0.000 1.360 104 F HN 0.316 nan 8.300 nan 0.000 0.489 105 L N 1.930 123.300 121.223 0.245 0.000 3.014 105 L HA 0.250 4.589 4.340 -0.002 0.000 0.263 105 L C 0.176 177.126 176.870 0.132 0.000 1.207 105 L CA -0.397 54.536 54.840 0.155 0.000 1.017 105 L CB -0.418 41.684 42.059 0.070 0.000 1.360 105 L HN 0.381 nan 8.230 nan 0.000 0.560 106 N N 1.423 120.224 118.700 0.169 0.000 2.353 106 N HA 0.132 4.871 4.740 -0.002 0.000 0.248 106 N C 1.126 176.680 175.510 0.073 0.000 1.240 106 N CA 1.288 54.407 53.050 0.115 0.000 0.862 106 N CB 0.473 39.023 38.487 0.105 0.000 1.086 106 N HN 0.325 nan 8.380 nan 0.000 0.453 107 G N 0.752 109.578 108.800 0.044 0.000 2.333 107 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.296 107 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.296 107 G C -0.031 174.884 174.900 0.026 0.000 1.059 107 G CA -0.093 45.019 45.100 0.020 0.000 1.050 107 G HN 0.648 nan 8.290 nan 0.000 0.508 108 N N -0.822 117.895 118.700 0.029 0.000 3.184 108 N HA 0.494 5.232 4.740 -0.002 0.000 0.353 108 N C 0.524 176.044 175.510 0.017 0.000 1.441 108 N CA -0.692 52.373 53.050 0.026 0.000 0.723 108 N CB 0.749 39.253 38.487 0.028 0.000 1.547 108 N HN 0.170 nan 8.380 nan 0.000 0.624 109 K N 0.639 121.047 120.400 0.012 0.000 2.758 109 K HA 0.419 4.738 4.320 -0.002 0.000 0.208 109 K C -0.416 176.185 176.600 0.002 0.000 1.091 109 K CA -0.145 56.148 56.287 0.009 0.000 1.059 109 K CB 0.202 32.709 32.500 0.012 0.000 0.801 109 K HN 0.254 nan 8.250 nan 0.000 0.470 110 L N 1.234 122.454 121.223 -0.005 0.000 2.456 110 L HA 0.082 4.421 4.340 -0.002 0.000 0.272 110 L C 1.028 177.895 176.870 -0.006 0.000 1.189 110 L CA 0.462 55.292 54.840 -0.016 0.000 0.846 110 L CB 0.713 42.754 42.059 -0.031 0.000 1.111 110 L HN 0.286 nan 8.230 nan 0.000 0.475 111 T N -2.287 112.262 114.554 -0.008 0.000 3.516 111 T HA 0.363 4.712 4.350 -0.002 0.000 0.300 111 T C -0.603 174.093 174.700 -0.006 0.000 0.995 111 T CA -0.579 61.519 62.100 -0.002 0.000 0.982 111 T CB -0.198 68.671 68.868 0.002 0.000 1.199 111 T HN 0.714 nan 8.240 nan 0.000 0.481 112 D N 0.681 121.073 120.400 -0.014 0.000 2.575 112 D HA 0.174 4.813 4.640 -0.002 0.000 0.214 112 D C -0.358 175.925 176.300 -0.028 0.000 1.100 112 D CA -0.755 53.235 54.000 -0.017 0.000 0.790 112 D CB 0.500 41.291 40.800 -0.014 0.000 2.767 112 D HN 0.327 nan 8.370 nan 0.000 0.474 113 I N 0.240 120.793 120.570 -0.027 0.000 3.426 113 I HA 0.358 4.527 4.170 -0.002 0.000 0.329 113 I C 1.021 177.119 176.117 -0.031 0.000 1.553 113 I CA -0.849 60.430 61.300 -0.035 0.000 1.019 113 I CB 0.532 38.512 38.000 -0.034 0.000 1.376 113 I HN 0.161 nan 8.210 nan 0.000 0.525 114 K N 1.859 122.244 120.400 -0.026 0.000 2.103 114 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 114 K C -0.629 175.958 176.600 -0.022 0.000 1.048 114 K CA 1.691 57.963 56.287 -0.024 0.000 0.930 114 K CB -1.143 31.345 32.500 -0.020 0.000 0.716 114 K HN 0.370 nan 8.250 nan 0.000 0.444 115 P HA -0.156 nan 4.420 nan 0.000 0.218 115 P C 0.872 178.168 177.300 -0.006 0.000 1.146 115 P CA 1.128 64.225 63.100 -0.005 0.000 0.813 115 P CB -0.005 31.700 31.700 0.008 0.000 0.778 116 L N -1.854 119.359 121.223 -0.016 0.000 2.478 116 L HA 0.026 4.365 4.340 -0.002 0.000 0.223 116 L C 2.275 179.132 176.870 -0.022 0.000 1.140 116 L CA 0.651 55.481 54.840 -0.016 0.000 0.842 116 L CB -1.014 41.029 42.059 -0.027 0.000 0.953 116 L HN -0.045 nan 8.230 nan 0.000 0.452 117 A N 1.877 124.681 122.820 -0.026 0.000 2.024 117 A HA -0.208 4.110 4.320 -0.002 0.000 0.220 117 A C 1.805 179.370 177.584 -0.032 0.000 1.164 117 A CA 2.050 54.068 52.037 -0.032 0.000 0.643 117 A CB -0.542 18.437 19.000 -0.036 0.000 0.806 117 A HN 0.674 nan 8.150 nan 0.000 0.451 118 N N -0.703 117.978 118.700 -0.031 0.000 2.203 118 N HA 0.150 4.889 4.740 -0.002 0.000 0.207 118 N C -0.047 175.446 175.510 -0.027 0.000 1.130 118 N CA -0.084 52.945 53.050 -0.034 0.000 0.861 118 N CB -0.502 37.956 38.487 -0.048 0.000 1.005 118 N HN 0.361 nan 8.380 nan 0.000 0.507 119 L N 0.953 122.165 121.223 -0.018 0.000 2.391 119 L HA 0.248 4.587 4.340 -0.002 0.000 0.249 119 L C 1.033 177.892 176.870 -0.018 0.000 1.308 119 L CA -0.188 54.645 54.840 -0.011 0.000 1.209 119 L CB -0.010 42.050 42.059 0.001 0.000 1.401 119 L HN 0.027 nan 8.230 nan 0.000 0.416 120 K N 0.225 120.613 120.400 -0.020 0.000 2.360 120 K HA -0.071 4.247 4.320 -0.002 0.000 0.201 120 K C 1.110 177.698 176.600 -0.020 0.000 1.046 120 K CA 0.647 56.923 56.287 -0.019 0.000 0.945 120 K CB 0.081 32.570 32.500 -0.018 0.000 0.750 120 K HN 0.457 nan 8.250 nan 0.000 0.464 121 N N 0.866 119.552 118.700 -0.023 0.000 2.314 121 N HA -0.007 4.731 4.740 -0.002 0.000 0.200 121 N C -0.405 175.078 175.510 -0.045 0.000 1.135 121 N CA 0.057 53.088 53.050 -0.031 0.000 0.835 121 N CB 0.180 38.649 38.487 -0.030 0.000 0.989 121 N HN 0.046 nan 8.380 nan 0.000 0.478 122 L N 0.560 121.758 121.223 -0.042 0.000 2.477 122 L HA 0.196 4.535 4.340 -0.002 0.000 0.272 122 L C 1.415 178.251 176.870 -0.057 0.000 1.157 122 L CA 0.310 55.116 54.840 -0.058 0.000 0.889 122 L CB 0.902 42.929 42.059 -0.052 0.000 1.158 122 L HN 0.068 nan 8.230 nan 0.000 0.473 123 G N 3.899 112.647 108.800 -0.087 0.000 2.742 123 G HA2 0.011 3.970 3.960 -0.002 0.000 0.204 123 G HA3 0.011 3.970 3.960 -0.002 0.000 0.204 123 G C -0.553 174.417 174.900 0.116 0.000 1.126 123 G CA -0.138 44.937 45.100 -0.043 0.000 0.829 123 G HN 0.478 nan 8.290 nan 0.000 0.574 124 W N 0.162 121.313 121.300 -0.250 0.000 2.532 124 W HA 0.780 5.439 4.660 -0.002 0.000 0.321 124 W C -1.179 174.847 176.519 -0.821 0.000 1.037 124 W CA -1.701 55.328 57.345 -0.526 0.000 1.220 124 W CB 1.234 30.402 29.460 -0.486 0.000 1.361 124 W HN -0.057 nan 8.180 nan 0.000 0.468 125 L N 4.511 125.263 121.223 -0.785 0.000 2.406 125 L HA 0.663 5.002 4.340 -0.002 0.000 0.272 125 L C -1.826 174.588 176.870 -0.759 0.000 0.980 125 L CA -0.990 53.457 54.840 -0.655 0.000 0.831 125 L CB 0.870 42.767 42.059 -0.269 0.000 1.253 125 L HN 0.239 nan 8.230 nan 0.000 0.406 126 F N 6.170 126.060 119.950 -0.100 0.000 2.499 126 F HA 0.500 5.026 4.527 -0.003 0.000 0.333 126 F C 0.255 176.047 175.800 -0.013 0.000 1.138 126 F CA -0.542 57.421 58.000 -0.062 0.000 0.945 126 F CB 1.511 40.459 39.000 -0.087 0.000 1.181 126 F HN 0.241 nan 8.300 nan 0.000 0.435 127 L N 2.621 123.940 121.223 0.160 0.000 3.288 127 L HA 0.281 4.619 4.340 -0.002 0.000 0.293 127 L C -0.595 176.333 176.870 0.097 0.000 1.294 127 L CA -0.342 54.556 54.840 0.096 0.000 1.006 127 L CB -0.102 41.987 42.059 0.051 0.000 1.407 127 L HN 0.491 nan 8.230 nan 0.000 0.592 128 D N 1.402 121.870 120.400 0.113 0.000 2.423 128 D HA 0.050 4.689 4.640 -0.002 0.000 0.238 128 D C 0.608 176.958 176.300 0.084 0.000 1.142 128 D CA 0.330 54.391 54.000 0.102 0.000 0.884 128 D CB 0.519 41.368 40.800 0.082 0.000 1.199 128 D HN 0.175 nan 8.370 nan 0.000 0.438 129 E N -0.290 119.973 120.200 0.105 0.000 2.360 129 E HA -0.229 4.119 4.350 -0.002 0.000 0.238 129 E C -0.175 176.452 176.600 0.046 0.000 1.186 129 E CA 0.403 56.840 56.400 0.063 0.000 0.719 129 E CB -1.047 28.644 29.700 -0.015 0.000 1.236 129 E HN 0.391 nan 8.360 nan 0.000 0.386 130 N N 0.173 118.905 118.700 0.054 0.000 2.989 130 N HA 0.376 5.115 4.740 -0.002 0.000 0.338 130 N C -0.117 175.416 175.510 0.038 0.000 1.369 130 N CA -0.734 52.338 53.050 0.036 0.000 0.794 130 N CB 0.814 39.319 38.487 0.029 0.000 1.359 130 N HN -0.047 nan 8.380 nan 0.000 0.609 131 K N 1.063 121.479 120.400 0.026 0.000 2.961 131 K HA 0.359 4.678 4.320 -0.002 0.000 0.187 131 K C -1.161 175.449 176.600 0.017 0.000 1.110 131 K CA -0.168 56.133 56.287 0.024 0.000 0.968 131 K CB 0.783 33.295 32.500 0.020 0.000 1.287 131 K HN 0.165 nan 8.250 nan 0.000 0.578 132 V N 1.876 121.801 119.914 0.019 0.000 2.370 132 V HA 0.218 4.337 4.120 -0.002 0.000 0.279 132 V C 0.588 176.689 176.094 0.013 0.000 1.029 132 V CA -0.330 61.977 62.300 0.012 0.000 0.870 132 V CB 1.411 33.239 31.823 0.010 0.000 0.984 132 V HN 0.475 nan 8.190 nan 0.000 0.451 133 K N 1.506 121.911 120.400 0.008 0.000 2.464 133 K HA 0.125 4.444 4.320 -0.002 0.000 0.206 133 K C 0.230 176.833 176.600 0.004 0.000 1.186 133 K CA -0.100 56.192 56.287 0.008 0.000 0.990 133 K CB 0.561 33.066 32.500 0.008 0.000 1.003 133 K HN 0.807 nan 8.250 nan 0.000 0.562 134 D N 2.582 122.981 120.400 -0.001 0.000 2.688 134 D HA -0.003 4.635 4.640 -0.002 0.000 0.228 134 D C 0.822 177.116 176.300 -0.010 0.000 1.116 134 D CA -0.059 53.937 54.000 -0.007 0.000 1.023 134 D CB 0.088 40.881 40.800 -0.012 0.000 1.100 134 D HN 0.101 nan 8.370 nan 0.000 0.487 135 L N 0.151 121.373 121.223 -0.003 0.000 2.362 135 L HA -0.134 4.205 4.340 -0.002 0.000 0.219 135 L C 2.042 178.903 176.870 -0.015 0.000 1.134 135 L CA 0.458 55.298 54.840 -0.001 0.000 0.807 135 L CB -0.418 41.650 42.059 0.014 0.000 0.927 135 L HN 0.156 nan 8.230 nan 0.000 0.447 136 S N -0.331 115.351 115.700 -0.031 0.000 2.419 136 S HA -0.147 4.322 4.470 -0.002 0.000 0.233 136 S C 2.170 176.719 174.600 -0.085 0.000 1.016 136 S CA 1.227 59.380 58.200 -0.078 0.000 0.974 136 S CB -0.108 63.043 63.200 -0.081 0.000 0.786 136 S HN 0.405 nan 8.310 nan 0.000 0.492 137 S N 1.669 117.336 115.700 -0.054 0.000 2.420 137 S HA -0.012 4.457 4.470 -0.002 0.000 0.237 137 S C 1.435 176.006 174.600 -0.048 0.000 1.023 137 S CA 0.884 59.055 58.200 -0.049 0.000 0.991 137 S CB -0.319 62.860 63.200 -0.035 0.000 0.792 137 S HN 0.464 nan 8.310 nan 0.000 0.488 138 L N 1.417 122.615 121.223 -0.042 0.000 2.591 138 L HA 0.072 4.411 4.340 -0.002 0.000 0.228 138 L C 2.162 179.013 176.870 -0.031 0.000 1.133 138 L CA 0.233 55.055 54.840 -0.030 0.000 0.880 138 L CB -0.359 41.691 42.059 -0.014 0.000 1.033 138 L HN 0.374 nan 8.230 nan 0.000 0.450 139 K N -0.606 119.749 120.400 -0.075 0.000 2.152 139 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 139 K C 0.608 177.189 176.600 -0.031 0.000 1.048 139 K CA 1.625 57.849 56.287 -0.105 0.000 0.933 139 K CB -0.099 32.183 32.500 -0.364 0.000 0.721 139 K HN 0.185 nan 8.250 nan 0.000 0.447 140 D N 0.803 121.182 120.400 -0.036 0.000 2.363 140 D HA 0.103 4.742 4.640 -0.002 0.000 0.214 140 D C 0.013 176.309 176.300 -0.006 0.000 1.093 140 D CA 0.093 54.085 54.000 -0.012 0.000 0.837 140 D CB 0.258 41.045 40.800 -0.023 0.000 0.948 140 D HN 0.195 nan 8.370 nan 0.000 0.507 141 L N 1.637 122.856 121.223 -0.006 0.000 2.382 141 L HA 0.088 4.427 4.340 -0.002 0.000 0.259 141 L C 1.346 178.219 176.870 0.004 0.000 1.291 141 L CA -0.151 54.685 54.840 -0.006 0.000 1.176 141 L CB 0.249 42.300 42.059 -0.013 0.000 1.373 141 L HN -0.390 nan 8.230 nan 0.000 0.426 142 K N 1.072 121.476 120.400 0.006 0.000 2.432 142 K HA -0.018 4.300 4.320 -0.002 0.000 0.196 142 K C 1.197 177.803 176.600 0.011 0.000 1.038 142 K CA 0.797 57.091 56.287 0.012 0.000 0.986 142 K CB 0.105 32.612 32.500 0.011 0.000 0.782 142 K HN 0.443 nan 8.250 nan 0.000 0.485 143 K N 0.405 120.808 120.400 0.005 0.000 2.374 143 K HA 0.099 4.418 4.320 -0.002 0.000 0.196 143 K C 0.106 176.715 176.600 0.015 0.000 1.023 143 K CA -0.332 55.958 56.287 0.006 0.000 1.103 143 K CB 0.209 32.704 32.500 -0.008 0.000 0.848 143 K HN -0.089 nan 8.250 nan 0.000 0.528 144 L N 2.205 123.438 121.223 0.016 0.000 2.456 144 L HA 0.022 4.361 4.340 -0.002 0.000 0.277 144 L C 0.773 177.676 176.870 0.055 0.000 1.124 144 L CA 0.531 55.386 54.840 0.026 0.000 0.880 144 L CB 0.490 42.553 42.059 0.006 0.000 1.192 144 L HN -0.130 nan 8.230 nan 0.000 0.463 145 K N 1.841 122.306 120.400 0.108 0.000 2.313 145 K HA 0.251 4.570 4.320 -0.002 0.000 0.197 145 K C 0.229 176.905 176.600 0.126 0.000 1.061 145 K CA 0.249 56.615 56.287 0.131 0.000 0.980 145 K CB 0.528 33.144 32.500 0.193 0.000 0.888 145 K HN 0.539 nan 8.250 nan 0.000 0.502 146 S N 0.743 116.531 115.700 0.145 0.000 2.532 146 S HA 0.605 5.074 4.470 -0.002 0.000 0.299 146 S C -1.763 172.855 174.600 0.029 0.000 1.105 146 S CA -0.704 57.550 58.200 0.091 0.000 1.018 146 S CB 0.701 63.900 63.200 -0.002 0.000 1.021 146 S HN 0.090 nan 8.310 nan 0.000 0.483 147 L N 3.994 125.295 121.223 0.129 0.000 2.470 147 L HA 0.727 5.066 4.340 -0.002 0.000 0.268 147 L C -0.956 176.089 176.870 0.291 0.000 0.964 147 L CA 0.061 54.962 54.840 0.101 0.000 0.839 147 L CB 1.944 44.032 42.059 0.048 0.000 1.276 147 L HN 0.574 nan 8.230 nan 0.000 0.403 148 S N 4.992 120.883 115.700 0.318 0.000 2.519 148 S HA 0.754 5.223 4.470 -0.002 0.000 0.309 148 S C -0.395 174.320 174.600 0.192 0.000 1.100 148 S CA -0.398 58.003 58.200 0.336 0.000 1.059 148 S CB 0.764 64.156 63.200 0.320 0.000 1.008 148 S HN 0.713 nan 8.310 nan 0.000 0.478 149 L N 3.924 125.239 121.223 0.153 0.000 3.313 149 L HA 0.344 4.683 4.340 -0.002 0.000 0.320 149 L C 0.026 176.942 176.870 0.077 0.000 1.304 149 L CA -0.171 54.727 54.840 0.097 0.000 0.920 149 L CB 0.579 42.680 42.059 0.070 0.000 1.357 149 L HN 0.595 nan 8.230 nan 0.000 0.602 150 E N -0.357 119.895 120.200 0.087 0.000 2.383 150 E HA 0.147 4.495 4.350 -0.002 0.000 0.264 150 E C -0.325 176.335 176.600 0.099 0.000 1.050 150 E CA -0.398 56.025 56.400 0.038 0.000 0.896 150 E CB 0.351 30.081 29.700 0.051 0.000 0.982 150 E HN 0.228 nan 8.360 nan 0.000 0.424 151 H N 1.097 120.176 119.070 0.015 0.000 2.756 151 H HA -0.139 4.415 4.556 -0.002 0.000 0.315 151 H C 0.110 175.446 175.328 0.013 0.000 1.210 151 H CA 0.405 56.459 56.048 0.010 0.000 1.150 151 H CB -1.223 28.541 29.762 0.004 0.000 1.463 151 H HN 0.502 nan 8.280 nan 0.000 0.427 152 N N 0.056 118.802 118.700 0.076 0.000 2.171 152 N HA 0.131 4.870 4.740 -0.002 0.000 0.212 152 N C 1.254 176.786 175.510 0.038 0.000 1.184 152 N CA 0.664 53.748 53.050 0.058 0.000 0.888 152 N CB 1.162 39.677 38.487 0.046 0.000 1.038 152 N HN 0.644 nan 8.380 nan 0.000 0.517 153 G N 2.132 110.949 108.800 0.029 0.000 2.273 153 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.280 153 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.280 153 G C -0.036 174.871 174.900 0.013 0.000 1.047 153 G CA 0.105 45.217 45.100 0.019 0.000 0.869 153 G HN 0.297 nan 8.290 nan 0.000 0.502 154 I N 0.694 121.269 120.570 0.008 0.000 2.428 154 I HA 0.374 4.542 4.170 -0.002 0.000 0.289 154 I C 1.478 177.597 176.117 0.004 0.000 1.019 154 I CA 0.238 61.543 61.300 0.008 0.000 1.351 154 I CB 1.629 39.635 38.000 0.010 0.000 1.412 154 I HN 0.247 nan 8.210 nan 0.000 0.513 155 S N 1.882 117.587 115.700 0.007 0.000 2.665 155 S HA 0.098 4.567 4.470 -0.002 0.000 0.240 155 S C 0.364 174.969 174.600 0.009 0.000 1.081 155 S CA -0.273 57.932 58.200 0.008 0.000 0.887 155 S CB 0.173 63.380 63.200 0.011 0.000 0.805 155 S HN 0.638 nan 8.310 nan 0.000 0.486 156 D N 2.324 122.731 120.400 0.011 0.000 2.396 156 D HA 0.320 4.959 4.640 -0.002 0.000 0.225 156 D C 0.576 176.885 176.300 0.015 0.000 1.121 156 D CA -0.673 53.334 54.000 0.013 0.000 0.853 156 D CB 0.698 41.507 40.800 0.014 0.000 1.043 156 D HN 0.531 nan 8.370 nan 0.000 0.500 157 I N 0.432 121.010 120.570 0.014 0.000 3.891 157 I HA 0.266 4.434 4.170 -0.002 0.000 0.331 157 I C 0.630 176.761 176.117 0.024 0.000 1.406 157 I CA -0.436 60.874 61.300 0.017 0.000 1.139 157 I CB -0.071 37.935 38.000 0.011 0.000 1.056 157 I HN -0.041 nan 8.210 nan 0.000 0.399 158 N N 2.534 121.250 118.700 0.027 0.000 2.348 158 N HA -0.095 4.644 4.740 -0.002 0.000 0.185 158 N C 1.983 177.534 175.510 0.067 0.000 1.019 158 N CA 1.452 54.522 53.050 0.034 0.000 0.880 158 N CB -0.432 38.074 38.487 0.032 0.000 0.965 158 N HN 0.627 nan 8.380 nan 0.000 0.437 159 G N 0.500 109.346 108.800 0.077 0.000 2.448 159 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.219 159 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.219 159 G C 1.311 176.301 174.900 0.149 0.000 1.127 159 G CA 0.257 45.431 45.100 0.124 0.000 0.766 159 G HN 0.305 nan 8.290 nan 0.000 0.552 160 L N 0.439 121.709 121.223 0.078 0.000 2.450 160 L HA -0.006 4.333 4.340 -0.002 0.000 0.224 160 L C 2.677 179.571 176.870 0.041 0.000 1.149 160 L CA -0.149 54.725 54.840 0.057 0.000 0.816 160 L CB -0.323 41.752 42.059 0.028 0.000 0.932 160 L HN 0.120 nan 8.230 nan 0.000 0.449 161 V N -0.064 119.862 119.914 0.020 0.000 2.568 161 V HA -0.309 3.810 4.120 -0.002 0.000 0.253 161 V C 1.849 177.849 176.094 -0.157 0.000 1.072 161 V CA 1.893 64.139 62.300 -0.090 0.000 1.084 161 V CB -0.516 31.207 31.823 -0.166 0.000 0.676 161 V HN 0.563 nan 8.190 nan 0.000 0.469 162 H N -0.797 118.270 119.070 -0.005 0.000 2.543 162 H HA 0.320 4.874 4.556 -0.002 0.000 0.269 162 H C 0.468 175.793 175.328 -0.004 0.000 1.005 162 H CA 0.353 56.399 56.048 -0.005 0.000 1.146 162 H CB -0.027 29.732 29.762 -0.005 0.000 1.353 162 H HN 0.337 nan 8.280 nan 0.000 0.595 163 L N 1.488 122.753 121.223 0.069 0.000 2.783 163 L HA 0.216 4.554 4.340 -0.002 0.000 0.265 163 L C -1.669 175.212 176.870 0.018 0.000 1.398 163 L CA -1.010 53.857 54.840 0.045 0.000 0.802 163 L CB 1.313 43.398 42.059 0.044 0.000 1.126 163 L HN 0.067 nan 8.230 nan 0.000 0.529 164 P HA -0.200 nan 4.420 nan 0.000 0.225 164 P C 1.227 178.529 177.300 0.003 0.000 1.148 164 P CA 0.968 64.065 63.100 -0.004 0.000 0.779 164 P CB 0.240 31.932 31.700 -0.012 0.000 0.780 165 Q N 0.052 119.860 119.800 0.012 0.000 2.436 165 Q HA -0.027 4.311 4.340 -0.002 0.000 0.209 165 Q C 0.851 176.864 176.000 0.022 0.000 0.965 165 Q CA 0.246 56.059 55.803 0.017 0.000 0.910 165 Q CB -1.130 27.621 28.738 0.022 0.000 0.980 165 Q HN 0.310 nan 8.270 nan 0.000 0.491 166 L N 2.083 123.317 121.223 0.018 0.000 2.540 166 L HA -0.052 4.287 4.340 -0.002 0.000 0.276 166 L C 1.213 178.091 176.870 0.014 0.000 1.212 166 L CA 0.443 55.295 54.840 0.020 0.000 0.893 166 L CB 0.383 42.447 42.059 0.009 0.000 1.138 166 L HN 0.209 nan 8.230 nan 0.000 0.491 167 E N 0.549 120.765 120.200 0.027 0.000 2.460 167 E HA 0.075 4.424 4.350 -0.002 0.000 0.200 167 E C -0.170 176.426 176.600 -0.006 0.000 1.011 167 E CA -0.016 56.397 56.400 0.021 0.000 0.912 167 E CB 0.799 30.530 29.700 0.053 0.000 0.953 167 E HN 0.447 nan 8.360 nan 0.000 0.494 168 S N 0.564 116.251 115.700 -0.021 0.000 2.689 168 S HA 0.462 4.931 4.470 -0.002 0.000 0.274 168 S C -2.083 172.428 174.600 -0.148 0.000 1.176 168 S CA -0.718 57.426 58.200 -0.093 0.000 1.014 168 S CB 0.781 63.990 63.200 0.015 0.000 1.071 168 S HN 0.093 nan 8.310 nan 0.000 0.478 169 L N 5.630 126.645 121.223 -0.346 0.000 2.438 169 L HA 0.702 5.040 4.340 -0.002 0.000 0.270 169 L C -2.235 174.389 176.870 -0.410 0.000 0.972 169 L CA -0.290 54.408 54.840 -0.237 0.000 0.831 169 L CB 1.402 43.398 42.059 -0.104 0.000 1.273 169 L HN 0.710 nan 8.230 nan 0.000 0.405 170 Y N 5.997 126.320 120.300 0.039 0.000 2.338 170 Y HA 0.535 5.084 4.550 -0.002 0.000 0.328 170 Y C 0.226 176.132 175.900 0.009 0.000 0.965 170 Y CA -0.570 57.541 58.100 0.019 0.000 1.208 170 Y CB 1.570 40.034 38.460 0.008 0.000 1.132 170 Y HN 0.475 nan 8.280 nan 0.000 0.469 171 L N 3.005 124.291 121.223 0.105 0.000 3.168 171 L HA 0.385 4.724 4.340 -0.002 0.000 0.277 171 L C 1.099 177.967 176.870 -0.003 0.000 1.245 171 L CA -0.341 54.526 54.840 0.045 0.000 1.035 171 L CB 0.522 42.593 42.059 0.019 0.000 1.399 171 L HN 0.798 nan 8.230 nan 0.000 0.580 172 G N -0.428 108.370 108.800 -0.003 0.000 2.491 172 G HA2 0.083 4.042 3.960 -0.002 0.000 0.242 172 G HA3 0.083 4.042 3.960 -0.002 0.000 0.242 172 G C 0.346 175.120 174.900 -0.209 0.000 1.266 172 G CA -0.024 45.029 45.100 -0.079 0.000 0.844 172 G HN 0.547 nan 8.290 nan 0.000 0.571 173 N N 0.950 119.502 118.700 -0.245 0.000 2.726 173 N HA -0.153 4.586 4.740 -0.002 0.000 0.253 173 N C -0.351 175.014 175.510 -0.241 0.000 1.059 173 N CA 0.790 53.623 53.050 -0.360 0.000 0.701 173 N CB -0.680 37.238 38.487 -0.949 0.000 0.899 173 N HN 0.621 nan 8.380 nan 0.000 0.548 174 N N 0.337 118.960 118.700 -0.128 0.000 3.439 174 N HA 0.338 5.076 4.740 -0.002 0.000 0.343 174 N C 0.050 175.533 175.510 -0.047 0.000 1.597 174 N CA -0.445 52.565 53.050 -0.066 0.000 0.733 174 N CB 0.760 39.221 38.487 -0.044 0.000 1.973 174 N HN 0.077 nan 8.380 nan 0.000 0.646 175 K N 0.786 121.172 120.400 -0.023 0.000 2.861 175 K HA 0.463 4.782 4.320 -0.002 0.000 0.210 175 K C -0.339 176.257 176.600 -0.007 0.000 1.112 175 K CA -0.108 56.172 56.287 -0.011 0.000 1.076 175 K CB 0.131 32.633 32.500 0.003 0.000 0.853 175 K HN 0.359 nan 8.250 nan 0.000 0.463 176 I N 0.507 121.066 120.570 -0.019 0.000 2.529 176 I HA -0.028 4.141 4.170 -0.002 0.000 0.284 176 I C 1.087 177.201 176.117 -0.006 0.000 1.082 176 I CA 0.393 61.687 61.300 -0.011 0.000 1.406 176 I CB 1.400 39.390 38.000 -0.017 0.000 1.405 176 I HN 0.153 nan 8.210 nan 0.000 0.548 177 T N 1.810 116.369 114.554 0.009 0.000 3.138 177 T HA 0.033 4.381 4.350 -0.002 0.000 0.245 177 T C 0.002 174.714 174.700 0.019 0.000 0.982 177 T CA 0.197 62.312 62.100 0.025 0.000 1.134 177 T CB 0.221 69.111 68.868 0.036 0.000 1.032 177 T HN 0.571 nan 8.240 nan 0.000 0.442 178 D N 1.998 122.405 120.400 0.013 0.000 2.349 178 D HA 0.252 4.890 4.640 -0.002 0.000 0.232 178 D C 0.424 176.726 176.300 0.003 0.000 1.071 178 D CA -0.681 53.324 54.000 0.009 0.000 0.832 178 D CB 0.715 41.520 40.800 0.009 0.000 1.086 178 D HN 0.438 nan 8.370 nan 0.000 0.504 179 I N 0.754 121.323 120.570 -0.001 0.000 3.914 179 I HA 0.160 4.329 4.170 -0.002 0.000 0.333 179 I C 1.127 177.239 176.117 -0.009 0.000 1.449 179 I CA -0.498 60.798 61.300 -0.006 0.000 1.135 179 I CB 0.136 38.129 38.000 -0.011 0.000 1.073 179 I HN 0.053 nan 8.210 nan 0.000 0.401 180 T N 1.341 115.891 114.554 -0.007 0.000 2.653 180 T HA -0.277 4.072 4.350 -0.002 0.000 0.267 180 T C 1.883 176.575 174.700 -0.014 0.000 1.037 180 T CA 2.383 64.477 62.100 -0.010 0.000 1.159 180 T CB -0.365 68.499 68.868 -0.007 0.000 0.859 180 T HN 0.414 nan 8.240 nan 0.000 0.449 181 V N 1.227 121.133 119.914 -0.013 0.000 2.720 181 V HA -0.039 4.080 4.120 -0.002 0.000 0.256 181 V C 2.122 178.203 176.094 -0.022 0.000 1.082 181 V CA 1.271 63.560 62.300 -0.019 0.000 1.101 181 V CB -0.554 31.261 31.823 -0.014 0.000 0.693 181 V HN 0.520 nan 8.190 nan 0.000 0.479 182 L N 0.683 121.895 121.223 -0.019 0.000 2.353 182 L HA -0.101 4.238 4.340 -0.002 0.000 0.220 182 L C 2.659 179.515 176.870 -0.024 0.000 1.133 182 L CA 1.409 56.236 54.840 -0.021 0.000 0.798 182 L CB -0.861 41.185 42.059 -0.022 0.000 0.922 182 L HN 0.604 nan 8.230 nan 0.000 0.445 183 S N -0.251 115.435 115.700 -0.024 0.000 2.420 183 S HA -0.236 4.232 4.470 -0.002 0.000 0.237 183 S C 2.147 176.732 174.600 -0.026 0.000 1.023 183 S CA 0.773 58.958 58.200 -0.024 0.000 0.991 183 S CB -0.350 62.836 63.200 -0.023 0.000 0.792 183 S HN 0.375 nan 8.310 nan 0.000 0.488 184 R N 0.279 120.762 120.500 -0.029 0.000 2.148 184 R HA 0.171 4.509 4.340 -0.002 0.000 0.227 184 R C 0.087 176.372 176.300 -0.026 0.000 1.103 184 R CA 0.498 56.580 56.100 -0.031 0.000 0.983 184 R CB -0.736 29.540 30.300 -0.042 0.000 0.874 184 R HN 0.388 nan 8.270 nan 0.000 0.451 185 L N 1.979 123.188 121.223 -0.024 0.000 2.583 185 L HA 0.067 4.406 4.340 -0.002 0.000 0.239 185 L C 1.235 178.092 176.870 -0.021 0.000 1.347 185 L CA 0.522 55.350 54.840 -0.021 0.000 1.246 185 L CB 0.050 42.096 42.059 -0.021 0.000 1.496 185 L HN 0.044 nan 8.230 nan 0.000 0.413 186 T N -4.049 110.494 114.554 -0.018 0.000 3.194 186 T HA 0.034 4.383 4.350 -0.002 0.000 0.251 186 T C 1.355 176.047 174.700 -0.013 0.000 1.132 186 T CA 0.202 62.292 62.100 -0.017 0.000 1.028 186 T CB -0.050 68.808 68.868 -0.016 0.000 0.976 186 T HN 0.147 nan 8.240 nan 0.000 0.535 187 K N 0.706 121.100 120.400 -0.010 0.000 2.353 187 K HA 0.350 4.668 4.320 -0.002 0.000 0.195 187 K C 0.578 177.175 176.600 -0.005 0.000 1.031 187 K CA -0.135 56.151 56.287 -0.003 0.000 1.079 187 K CB 0.145 32.647 32.500 0.004 0.000 0.857 187 K HN 0.439 nan 8.250 nan 0.000 0.535 188 L N 2.847 124.060 121.223 -0.016 0.000 2.455 188 L HA -0.061 4.277 4.340 -0.002 0.000 0.272 188 L C 1.049 177.903 176.870 -0.027 0.000 1.174 188 L CA 0.062 54.886 54.840 -0.027 0.000 0.869 188 L CB 0.400 42.433 42.059 -0.044 0.000 1.130 188 L HN 0.187 nan 8.230 nan 0.000 0.474 189 D N -1.208 119.178 120.400 -0.024 0.000 2.423 189 D HA 0.022 4.661 4.640 -0.002 0.000 0.208 189 D C 0.092 176.373 176.300 -0.031 0.000 1.068 189 D CA 0.028 54.016 54.000 -0.020 0.000 0.860 189 D CB 0.507 41.307 40.800 -0.001 0.000 0.992 189 D HN 0.330 nan 8.370 nan 0.000 0.504 190 T N 0.715 115.236 114.554 -0.054 0.000 2.840 190 T HA 0.535 4.883 4.350 -0.002 0.000 0.287 190 T C -1.501 173.102 174.700 -0.161 0.000 0.991 190 T CA -0.644 61.411 62.100 -0.074 0.000 0.964 190 T CB 1.832 70.662 68.868 -0.065 0.000 0.954 190 T HN 0.054 nan 8.240 nan 0.000 0.438 191 L N 2.880 124.046 121.223 -0.094 0.000 2.409 191 L HA 0.798 5.137 4.340 -0.002 0.000 0.272 191 L C -0.694 176.205 176.870 0.049 0.000 0.980 191 L CA -0.288 54.495 54.840 -0.095 0.000 0.826 191 L CB 2.235 44.255 42.059 -0.064 0.000 1.268 191 L HN 0.592 nan 8.230 nan 0.000 0.407 192 S N 5.370 121.082 115.700 0.019 0.000 2.733 192 S HA 0.578 5.047 4.470 -0.002 0.000 0.307 192 S C -0.113 174.532 174.600 0.075 0.000 1.127 192 S CA -0.456 57.842 58.200 0.162 0.000 1.097 192 S CB 0.427 63.724 63.200 0.162 0.000 1.003 192 S HN 0.710 nan 8.310 nan 0.000 0.477 193 L N 4.233 125.496 121.223 0.067 0.000 3.014 193 L HA 0.338 4.677 4.340 -0.002 0.000 0.263 193 L C 0.897 177.762 176.870 -0.010 0.000 1.207 193 L CA -0.326 54.522 54.840 0.013 0.000 1.017 193 L CB 0.109 42.166 42.059 -0.004 0.000 1.360 193 L HN 0.724 nan 8.230 nan 0.000 0.560 194 E N -0.646 119.560 120.200 0.010 0.000 2.404 194 E HA -0.061 4.288 4.350 -0.002 0.000 0.261 194 E C -0.190 176.358 176.600 -0.087 0.000 1.074 194 E CA -0.390 55.989 56.400 -0.036 0.000 0.917 194 E CB 0.459 30.157 29.700 -0.004 0.000 0.965 194 E HN 0.048 nan 8.360 nan 0.000 0.433 195 D N 0.978 121.303 120.400 -0.126 0.000 2.705 195 D HA -0.159 4.480 4.640 -0.002 0.000 0.240 195 D C -1.140 175.080 176.300 -0.133 0.000 1.137 195 D CA 0.691 54.611 54.000 -0.134 0.000 0.677 195 D CB -1.064 39.664 40.800 -0.119 0.000 1.049 195 D HN 0.586 nan 8.370 nan 0.000 0.427 196 N N -0.311 118.299 118.700 -0.151 0.000 3.369 196 N HA 0.381 5.120 4.740 -0.002 0.000 0.362 196 N C -0.001 175.371 175.510 -0.230 0.000 1.523 196 N CA -0.365 52.600 53.050 -0.140 0.000 0.684 196 N CB 0.542 38.969 38.487 -0.099 0.000 1.796 196 N HN 0.117 nan 8.380 nan 0.000 0.641 197 Q N 0.697 120.386 119.800 -0.186 0.000 2.158 197 Q HA 0.447 4.785 4.340 -0.002 0.000 0.306 197 Q C -0.661 175.304 176.000 -0.058 0.000 0.878 197 Q CA -0.075 55.580 55.803 -0.246 0.000 1.136 197 Q CB 0.698 29.465 28.738 0.049 0.000 1.253 197 Q HN 0.421 nan 8.270 nan 0.000 0.441 198 I N 1.075 121.580 120.570 -0.108 0.000 2.395 198 I HA 0.038 4.207 4.170 -0.002 0.000 0.289 198 I C 1.155 177.298 176.117 0.043 0.000 1.023 198 I CA 0.180 61.474 61.300 -0.011 0.000 1.350 198 I CB 1.382 39.364 38.000 -0.030 0.000 1.409 198 I HN 0.197 nan 8.210 nan 0.000 0.507 199 S N 1.591 117.344 115.700 0.087 0.000 2.589 199 S HA 0.118 4.587 4.470 -0.002 0.000 0.235 199 S C 0.141 174.775 174.600 0.056 0.000 1.051 199 S CA -0.379 57.883 58.200 0.103 0.000 0.978 199 S CB 0.210 63.484 63.200 0.123 0.000 0.929 199 S HN 0.657 nan 8.310 nan 0.000 0.523 200 D N 2.246 122.666 120.400 0.035 0.000 2.414 200 D HA 0.323 4.961 4.640 -0.002 0.000 0.232 200 D C 0.747 177.048 176.300 0.001 0.000 1.070 200 D CA -0.792 53.217 54.000 0.016 0.000 0.839 200 D CB 1.021 41.829 40.800 0.013 0.000 1.079 200 D HN 0.420 nan 8.370 nan 0.000 0.521 201 I N 1.214 121.778 120.570 -0.010 0.000 3.928 201 I HA 0.093 4.262 4.170 -0.002 0.000 0.335 201 I C 0.766 176.866 176.117 -0.028 0.000 1.325 201 I CA -0.263 61.023 61.300 -0.024 0.000 1.107 201 I CB 0.286 38.262 38.000 -0.039 0.000 1.014 201 I HN 0.091 nan 8.210 nan 0.000 0.400 202 V N 2.802 122.703 119.914 -0.022 0.000 2.392 202 V HA -0.121 3.998 4.120 -0.002 0.000 0.249 202 V C -0.073 176.007 176.094 -0.023 0.000 1.059 202 V CA 2.134 64.420 62.300 -0.023 0.000 1.051 202 V CB -1.916 29.896 31.823 -0.017 0.000 0.658 202 V HN 0.420 nan 8.190 nan 0.000 0.455 203 P HA -0.103 nan 4.420 nan 0.000 0.223 203 P C 1.535 178.820 177.300 -0.025 0.000 1.144 203 P CA 1.171 64.259 63.100 -0.020 0.000 0.783 203 P CB -0.099 31.590 31.700 -0.017 0.000 0.771 204 L N -1.775 119.430 121.223 -0.029 0.000 2.554 204 L HA 0.078 4.417 4.340 -0.002 0.000 0.226 204 L C 2.304 179.152 176.870 -0.036 0.000 1.137 204 L CA 0.453 55.272 54.840 -0.035 0.000 0.863 204 L CB -0.855 41.179 42.059 -0.041 0.000 0.985 204 L HN -0.051 nan 8.230 nan 0.000 0.451 205 A N 0.766 123.566 122.820 -0.034 0.000 1.986 205 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 205 A C 2.219 179.784 177.584 -0.031 0.000 1.171 205 A CA 1.926 53.943 52.037 -0.034 0.000 0.640 205 A CB -0.820 18.162 19.000 -0.030 0.000 0.811 205 A HN 0.442 nan 8.150 nan 0.000 0.451 206 G N -1.291 107.492 108.800 -0.027 0.000 3.088 206 G HA2 0.346 4.304 3.960 -0.002 0.000 0.217 206 G HA3 0.346 4.304 3.960 -0.002 0.000 0.217 206 G C 0.580 175.465 174.900 -0.025 0.000 1.159 206 G CA -0.277 44.808 45.100 -0.025 0.000 0.760 206 G HN 0.379 nan 8.290 nan 0.000 0.550 207 L N 2.985 124.191 121.223 -0.029 0.000 2.533 207 L HA 0.121 4.460 4.340 -0.002 0.000 0.239 207 L C 1.915 178.766 176.870 -0.031 0.000 1.376 207 L CA -0.009 54.813 54.840 -0.030 0.000 1.240 207 L CB -0.353 41.685 42.059 -0.035 0.000 1.487 207 L HN 0.207 nan 8.230 nan 0.000 0.419 208 T N -3.956 110.582 114.554 -0.026 0.000 3.118 208 T HA -0.128 4.220 4.350 -0.002 0.000 0.260 208 T C 1.620 176.306 174.700 -0.023 0.000 1.139 208 T CA 0.320 62.404 62.100 -0.026 0.000 1.085 208 T CB 0.072 68.927 68.868 -0.021 0.000 0.934 208 T HN 0.368 nan 8.240 nan 0.000 0.518 209 K N 0.512 120.899 120.400 -0.021 0.000 2.418 209 K HA 0.216 4.535 4.320 -0.002 0.000 0.195 209 K C 0.434 177.020 176.600 -0.022 0.000 1.035 209 K CA -0.143 56.133 56.287 -0.017 0.000 1.003 209 K CB -0.320 32.173 32.500 -0.012 0.000 0.793 209 K HN 0.389 nan 8.250 nan 0.000 0.494 210 L N 2.035 123.238 121.223 -0.032 0.000 2.499 210 L HA -0.065 4.274 4.340 -0.002 0.000 0.273 210 L C 1.011 177.854 176.870 -0.045 0.000 1.195 210 L CA 0.381 55.195 54.840 -0.043 0.000 0.882 210 L CB 0.781 42.806 42.059 -0.057 0.000 1.133 210 L HN 0.319 nan 8.230 nan 0.000 0.483 211 Q N 1.544 121.318 119.800 -0.043 0.000 2.353 211 Q HA 0.199 4.537 4.340 -0.002 0.000 0.240 211 Q C -0.486 175.472 176.000 -0.071 0.000 0.868 211 Q CA 0.204 55.982 55.803 -0.042 0.000 0.944 211 Q CB 0.860 29.588 28.738 -0.016 0.000 1.104 211 Q HN 0.609 nan 8.270 nan 0.000 0.531 212 N N 0.830 119.474 118.700 -0.093 0.000 2.461 212 N HA 0.362 5.100 4.740 -0.002 0.000 0.284 212 N C -1.866 173.451 175.510 -0.322 0.000 1.049 212 N CA -0.338 52.592 53.050 -0.200 0.000 0.889 212 N CB 2.566 41.041 38.487 -0.021 0.000 1.365 212 N HN -0.045 nan 8.380 nan 0.000 0.499 213 L N 2.853 123.749 121.223 -0.545 0.000 2.439 213 L HA 0.489 4.827 4.340 -0.002 0.000 0.270 213 L C -1.853 174.700 176.870 -0.529 0.000 0.972 213 L CA -0.616 53.992 54.840 -0.386 0.000 0.836 213 L CB 0.925 42.865 42.059 -0.200 0.000 1.255 213 L HN 0.385 nan 8.230 nan 0.000 0.404 214 Y N 5.984 126.286 120.300 0.004 0.000 2.328 214 Y HA 0.541 5.090 4.550 -0.002 0.000 0.333 214 Y C 0.395 176.290 175.900 -0.008 0.000 0.958 214 Y CA -0.566 57.548 58.100 0.025 0.000 1.167 214 Y CB 1.455 39.944 38.460 0.047 0.000 1.151 214 Y HN 0.469 nan 8.280 nan 0.000 0.470 215 L N 2.038 123.314 121.223 0.087 0.000 3.298 215 L HA 0.190 4.529 4.340 -0.002 0.000 0.296 215 L C 0.340 177.187 176.870 -0.039 0.000 1.237 215 L CA -0.212 54.637 54.840 0.016 0.000 1.038 215 L CB 0.412 42.467 42.059 -0.006 0.000 1.423 215 L HN 0.554 nan 8.230 nan 0.000 0.605 216 S N -0.041 115.606 115.700 -0.088 0.000 2.584 216 S HA 0.233 4.701 4.470 -0.002 0.000 0.270 216 S C 0.405 174.800 174.600 -0.342 0.000 1.346 216 S CA -0.467 57.520 58.200 -0.354 0.000 1.018 216 S CB 0.588 63.211 63.200 -0.962 0.000 0.899 216 S HN 0.325 nan 8.310 nan 0.000 0.542 217 K N 0.529 120.697 120.400 -0.387 0.000 3.372 217 K HA -0.149 4.170 4.320 -0.002 0.000 0.272 217 K C -0.368 176.101 176.600 -0.219 0.000 1.037 217 K CA 0.595 56.722 56.287 -0.267 0.000 0.777 217 K CB -1.805 30.548 32.500 -0.245 0.000 1.347 217 K HN 0.637 nan 8.250 nan 0.000 0.460 218 N N -0.509 118.074 118.700 -0.194 0.000 3.379 218 N HA 0.323 5.062 4.740 -0.002 0.000 0.350 218 N C -0.278 175.090 175.510 -0.236 0.000 1.553 218 N CA -0.739 52.148 53.050 -0.273 0.000 0.712 218 N CB 0.766 39.159 38.487 -0.157 0.000 1.880 218 N HN 0.195 nan 8.380 nan 0.000 0.648 219 H N 0.483 119.562 119.070 0.015 0.000 2.490 219 H HA 0.419 4.974 4.556 -0.002 0.000 0.285 219 H C -0.251 175.118 175.328 0.068 0.000 1.127 219 H CA -0.076 55.991 56.048 0.031 0.000 0.993 219 H CB 0.033 29.804 29.762 0.015 0.000 1.653 219 H HN 0.274 nan 8.280 nan 0.000 0.557 220 I N 1.902 122.582 120.570 0.183 0.000 2.352 220 I HA 0.014 4.182 4.170 -0.002 0.000 0.290 220 I C 1.014 177.316 176.117 0.309 0.000 1.036 220 I CA 0.053 61.464 61.300 0.186 0.000 1.336 220 I CB 1.115 39.196 38.000 0.134 0.000 1.407 220 I HN 0.126 nan 8.210 nan 0.000 0.497 221 S N 2.266 118.101 115.700 0.224 0.000 2.701 221 S HA 0.174 4.642 4.470 -0.002 0.000 0.242 221 S C -0.089 174.612 174.600 0.169 0.000 1.025 221 S CA -0.441 57.891 58.200 0.220 0.000 1.016 221 S CB 0.207 63.456 63.200 0.082 0.000 0.977 221 S HN 0.649 nan 8.310 nan 0.000 0.546 222 D N 1.048 121.502 120.400 0.090 0.000 2.479 222 D HA 0.330 4.969 4.640 -0.002 0.000 0.246 222 D C 0.329 176.572 176.300 -0.094 0.000 1.336 222 D CA -0.426 53.577 54.000 0.004 0.000 0.967 222 D CB 1.073 41.878 40.800 0.008 0.000 1.275 222 D HN 0.178 nan 8.370 nan 0.000 0.577 223 L N 3.123 124.225 121.223 -0.201 0.000 2.591 223 L HA 0.195 4.534 4.340 -0.002 0.000 0.228 223 L C 2.238 179.014 176.870 -0.158 0.000 1.133 223 L CA -0.031 54.643 54.840 -0.277 0.000 0.880 223 L CB 0.108 41.874 42.059 -0.488 0.000 1.033 223 L HN 0.221 nan 8.230 nan 0.000 0.450 224 R N 0.707 121.147 120.500 -0.100 0.000 2.105 224 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 224 R C 2.248 178.511 176.300 -0.061 0.000 1.135 224 R CA 1.527 57.586 56.100 -0.068 0.000 0.967 224 R CB -0.295 29.980 30.300 -0.042 0.000 0.861 224 R HN 0.322 nan 8.270 nan 0.000 0.442 225 A N 0.662 123.446 122.820 -0.059 0.000 2.206 225 A HA 0.015 4.334 4.320 -0.002 0.000 0.211 225 A C 1.769 179.319 177.584 -0.057 0.000 1.158 225 A CA 0.607 52.614 52.037 -0.049 0.000 0.761 225 A CB -0.178 18.798 19.000 -0.040 0.000 0.801 225 A HN 0.178 nan 8.150 nan 0.000 0.473 226 L N -1.093 120.085 121.223 -0.075 0.000 2.591 226 L HA 0.074 4.413 4.340 -0.002 0.000 0.228 226 L C 2.489 179.318 176.870 -0.068 0.000 1.133 226 L CA 0.409 55.203 54.840 -0.077 0.000 0.880 226 L CB -0.307 41.691 42.059 -0.102 0.000 1.033 226 L HN 0.383 nan 8.230 nan 0.000 0.450 227 A N 0.594 123.378 122.820 -0.060 0.000 2.067 227 A HA -0.027 4.292 4.320 -0.002 0.000 0.219 227 A C 2.229 179.789 177.584 -0.041 0.000 1.158 227 A CA 1.413 53.420 52.037 -0.051 0.000 0.661 227 A CB -0.598 18.376 19.000 -0.044 0.000 0.801 227 A HN 0.422 nan 8.150 nan 0.000 0.452 228 G N -0.852 107.925 108.800 -0.038 0.000 2.985 228 G HA2 0.275 4.234 3.960 -0.002 0.000 0.209 228 G HA3 0.275 4.234 3.960 -0.002 0.000 0.209 228 G C 0.615 175.495 174.900 -0.033 0.000 1.165 228 G CA -0.194 44.887 45.100 -0.032 0.000 0.776 228 G HN 0.405 nan 8.290 nan 0.000 0.541 229 L N 0.964 122.163 121.223 -0.041 0.000 2.437 229 L HA 0.226 4.565 4.340 -0.002 0.000 0.243 229 L C 1.115 177.962 176.870 -0.039 0.000 1.346 229 L CA -0.096 54.718 54.840 -0.042 0.000 1.233 229 L CB 0.249 42.276 42.059 -0.053 0.000 1.436 229 L HN 0.091 nan 8.230 nan 0.000 0.416 230 K N 0.224 120.605 120.400 -0.031 0.000 2.458 230 K HA 0.081 4.400 4.320 -0.002 0.000 0.194 230 K C 0.749 177.335 176.600 -0.024 0.000 1.024 230 K CA -0.006 56.265 56.287 -0.027 0.000 1.108 230 K CB 0.202 32.689 32.500 -0.022 0.000 0.846 230 K HN 0.414 nan 8.250 nan 0.000 0.518 231 N N 0.837 119.522 118.700 -0.026 0.000 2.268 231 N HA 0.071 4.810 4.740 -0.002 0.000 0.204 231 N C -0.119 175.374 175.510 -0.029 0.000 1.124 231 N CA 0.116 53.152 53.050 -0.023 0.000 0.838 231 N CB 0.440 38.916 38.487 -0.019 0.000 0.994 231 N HN 0.129 nan 8.380 nan 0.000 0.489 232 L N 0.848 122.048 121.223 -0.039 0.000 2.410 232 L HA 0.061 4.399 4.340 -0.002 0.000 0.273 232 L C 1.164 178.010 176.870 -0.041 0.000 1.152 232 L CA 0.161 54.970 54.840 -0.052 0.000 0.855 232 L CB 0.792 42.811 42.059 -0.067 0.000 1.129 232 L HN -0.055 nan 8.230 nan 0.000 0.463 233 D N 1.418 121.793 120.400 -0.042 0.000 2.431 233 D HA 0.107 4.746 4.640 -0.002 0.000 0.235 233 D C -0.067 176.212 176.300 -0.036 0.000 0.980 233 D CA 0.932 54.915 54.000 -0.027 0.000 0.912 233 D CB 0.977 41.770 40.800 -0.012 0.000 1.056 233 D HN 0.177 nan 8.370 nan 0.000 0.494 234 V N 1.935 121.805 119.914 -0.073 0.000 2.588 234 V HA 0.446 4.564 4.120 -0.002 0.000 0.304 234 V C -0.894 175.076 176.094 -0.206 0.000 1.042 234 V CA -0.789 61.448 62.300 -0.104 0.000 0.877 234 V CB 2.582 34.355 31.823 -0.083 0.000 0.996 234 V HN -0.022 nan 8.190 nan 0.000 0.425 235 L N 4.392 125.529 121.223 -0.144 0.000 2.464 235 L HA 0.666 5.005 4.340 -0.002 0.000 0.266 235 L C -0.789 176.065 176.870 -0.027 0.000 0.965 235 L CA 0.017 54.770 54.840 -0.144 0.000 0.833 235 L CB 2.271 44.278 42.059 -0.088 0.000 1.296 235 L HN 0.729 nan 8.230 nan 0.000 0.405 236 E N 5.327 125.536 120.200 0.014 0.000 2.210 236 E HA 0.512 4.861 4.350 -0.002 0.000 0.266 236 E C -0.486 176.229 176.600 0.191 0.000 0.883 236 E CA -0.365 56.164 56.400 0.215 0.000 0.761 236 E CB 2.132 32.069 29.700 0.395 0.000 1.156 236 E HN 0.665 nan 8.360 nan 0.000 0.412 237 L N 3.233 124.621 121.223 0.274 0.000 3.298 237 L HA 0.254 4.593 4.340 -0.002 0.000 0.296 237 L C -0.031 177.031 176.870 0.320 0.000 1.237 237 L CA -0.404 54.581 54.840 0.241 0.000 1.038 237 L CB 0.159 42.358 42.059 0.234 0.000 1.423 237 L HN 0.481 nan 8.230 nan 0.000 0.605 238 F N -1.401 118.681 119.950 0.221 0.000 2.403 238 F HA 0.424 4.950 4.527 -0.002 0.000 0.320 238 F C 1.290 177.179 175.800 0.148 0.000 1.176 238 F CA -0.414 57.741 58.000 0.258 0.000 1.206 238 F CB 0.366 39.528 39.000 0.269 0.000 1.235 238 F HN -0.010 nan 8.300 nan 0.000 0.565 239 S N 0.911 116.678 115.700 0.112 0.000 3.628 239 S HA -0.200 4.269 4.470 -0.002 0.000 0.373 239 S C -0.370 174.082 174.600 -0.246 0.000 0.968 239 S CA 0.295 58.389 58.200 -0.176 0.000 1.215 239 S CB -1.619 61.563 63.200 -0.030 0.000 0.912 239 S HN 0.697 nan 8.310 nan 0.000 0.495 240 Q N 1.220 120.873 119.800 -0.245 0.000 2.327 240 Q HA 0.307 4.645 4.340 -0.002 0.000 0.254 240 Q C 0.403 176.343 176.000 -0.100 0.000 0.952 240 Q CA 0.181 55.929 55.803 -0.091 0.000 0.884 240 Q CB 0.503 29.307 28.738 0.109 0.000 1.224 240 Q HN 0.373 nan 8.270 nan 0.000 0.422 241 E N 1.274 121.488 120.200 0.023 0.000 2.114 241 E HA 0.227 4.576 4.350 -0.002 0.000 0.266 241 E C -1.026 175.673 176.600 0.166 0.000 0.896 241 E CA -0.332 56.107 56.400 0.064 0.000 0.750 241 E CB 1.702 31.458 29.700 0.093 0.000 1.121 241 E HN 0.511 nan 8.360 nan 0.000 0.413 242 C N 4.335 123.667 119.300 0.054 0.000 2.382 242 C HA 0.662 5.120 4.460 -0.002 0.000 0.327 242 C C -0.845 174.104 174.990 -0.068 0.000 1.250 242 C CA -0.665 58.361 59.018 0.014 0.000 1.707 242 C CB 0.147 27.916 27.740 0.049 0.000 2.272 242 C HN 0.631 nan 8.230 nan 0.000 0.506 243 L N 6.508 127.664 121.223 -0.111 0.000 2.376 243 L HA 0.582 4.921 4.340 -0.002 0.000 0.275 243 L C -0.481 176.345 176.870 -0.073 0.000 0.987 243 L CA 0.122 54.898 54.840 -0.106 0.000 0.828 243 L CB 1.249 43.222 42.059 -0.144 0.000 1.249 243 L HN 0.718 nan 8.230 nan 0.000 0.409 244 N N 2.882 121.555 118.700 -0.044 0.000 2.408 244 N HA 0.316 5.055 4.740 -0.002 0.000 0.260 244 N C -0.514 174.981 175.510 -0.024 0.000 1.242 244 N CA -0.501 52.539 53.050 -0.017 0.000 0.959 244 N CB 0.592 39.087 38.487 0.013 0.000 1.201 244 N HN 0.447 nan 8.380 nan 0.000 0.511 245 K N 0.911 121.305 120.400 -0.011 0.000 2.380 245 K HA 0.180 4.498 4.320 -0.002 0.000 0.267 245 K C -2.097 174.499 176.600 -0.006 0.000 0.990 245 K CA -0.777 55.505 56.287 -0.009 0.000 0.946 245 K CB -0.118 32.382 32.500 0.000 0.000 0.937 245 K HN 0.363 nan 8.250 nan 0.000 0.491 246 P HA 0.026 nan 4.420 nan 0.000 0.270 246 P C -0.722 176.584 177.300 0.010 0.000 1.227 246 P CA 0.101 63.202 63.100 0.001 0.000 0.788 246 P CB 0.326 32.033 31.700 0.011 0.000 0.926 247 I N -2.847 117.732 120.570 0.014 0.000 2.827 247 I HA 0.469 4.638 4.170 -0.002 0.000 0.298 247 I C -0.582 175.562 176.117 0.045 0.000 1.235 247 I CA -1.191 60.124 61.300 0.024 0.000 1.021 247 I CB 1.968 39.979 38.000 0.018 0.000 1.259 247 I HN 0.059 nan 8.210 nan 0.000 0.427 248 N N 2.680 121.414 118.700 0.057 0.000 2.416 248 N HA 0.021 4.760 4.740 -0.002 0.000 0.246 248 N C -0.356 175.226 175.510 0.119 0.000 1.260 248 N CA -0.039 53.070 53.050 0.099 0.000 0.897 248 N CB 0.387 38.920 38.487 0.076 0.000 1.110 248 N HN 0.677 nan 8.380 nan 0.000 0.439 249 H N 1.398 120.536 119.070 0.114 0.000 2.707 249 H HA 0.098 4.653 4.556 -0.002 0.000 0.359 249 H C -0.676 174.694 175.328 0.069 0.000 1.113 249 H CA 0.592 56.705 56.048 0.108 0.000 1.422 249 H CB 0.804 30.732 29.762 0.276 0.000 1.443 249 H HN 0.452 nan 8.280 nan 0.000 0.591 250 Q N 1.965 121.389 119.800 -0.628 0.000 2.377 250 Q HA 0.186 4.525 4.340 -0.002 0.000 0.279 250 Q C 0.590 176.265 176.000 -0.541 0.000 1.049 250 Q CA -0.776 54.810 55.803 -0.362 0.000 0.825 250 Q CB 2.267 30.919 28.738 -0.144 0.000 1.401 250 Q HN 0.609 nan 8.270 nan 0.000 0.404 251 S N 0.773 116.353 115.700 -0.199 0.000 2.399 251 S HA -0.019 4.450 4.470 -0.002 0.000 0.231 251 S C 0.249 174.791 174.600 -0.097 0.000 1.022 251 S CA 1.040 59.139 58.200 -0.167 0.000 0.983 251 S CB 0.024 63.188 63.200 -0.059 0.000 0.803 251 S HN 0.427 nan 8.310 nan 0.000 0.480 252 N N 1.053 119.754 118.700 0.001 0.000 2.483 252 N HA 0.426 5.165 4.740 -0.002 0.000 0.267 252 N C -1.581 173.965 175.510 0.060 0.000 0.998 252 N CA -0.288 52.816 53.050 0.090 0.000 0.918 252 N CB 1.886 40.443 38.487 0.117 0.000 1.215 252 N HN 0.090 nan 8.380 nan 0.000 0.500 253 L N 2.752 124.050 121.223 0.125 0.000 2.356 253 L HA 0.522 4.861 4.340 -0.002 0.000 0.277 253 L C -1.111 175.921 176.870 0.271 0.000 0.996 253 L CA -0.709 54.224 54.840 0.155 0.000 0.822 253 L CB 1.810 43.940 42.059 0.119 0.000 1.256 253 L HN 0.191 nan 8.230 nan 0.000 0.413 254 V N 6.031 126.060 119.914 0.191 0.000 2.305 254 V HA 0.408 4.527 4.120 -0.002 0.000 0.275 254 V C -0.424 175.779 176.094 0.182 0.000 1.020 254 V CA -0.672 61.722 62.300 0.156 0.000 0.811 254 V CB 1.451 33.315 31.823 0.068 0.000 1.031 254 V HN 0.465 nan 8.190 nan 0.000 0.439 255 V N 7.394 127.481 119.914 0.289 0.000 2.407 255 V HA 0.407 4.525 4.120 -0.002 0.000 0.278 255 V C -2.004 174.195 176.094 0.176 0.000 1.037 255 V CA -1.967 60.498 62.300 0.275 0.000 0.900 255 V CB 1.943 34.042 31.823 0.461 0.000 0.983 255 V HN 0.632 nan 8.190 nan 0.000 0.459 256 P HA 0.093 nan 4.420 nan 0.000 0.276 256 P C -0.506 176.872 177.300 0.131 0.000 1.235 256 P CA -0.318 62.837 63.100 0.091 0.000 0.772 256 P CB 0.552 32.293 31.700 0.069 0.000 0.871 257 N N 2.530 121.295 118.700 0.109 0.000 2.452 257 N HA 0.017 4.756 4.740 -0.002 0.000 0.266 257 N C 0.786 176.362 175.510 0.110 0.000 1.209 257 N CA 0.394 53.519 53.050 0.124 0.000 0.929 257 N CB 0.094 38.649 38.487 0.114 0.000 1.063 257 N HN 0.368 nan 8.380 nan 0.000 0.472 258 T N -0.658 113.967 114.554 0.119 0.000 3.084 258 T HA 0.190 4.538 4.350 -0.002 0.000 0.270 258 T C 0.270 174.980 174.700 0.016 0.000 1.008 258 T CA -0.380 61.760 62.100 0.066 0.000 0.900 258 T CB -0.304 68.608 68.868 0.073 0.000 1.084 258 T HN 0.077 nan 8.240 nan 0.000 0.538 259 V N 3.193 123.082 119.914 -0.042 0.000 2.488 259 V HA 0.400 4.519 4.120 -0.002 0.000 0.277 259 V C -0.135 175.927 176.094 -0.053 0.000 1.046 259 V CA -0.453 61.745 62.300 -0.171 0.000 0.986 259 V CB 0.538 31.985 31.823 -0.628 0.000 0.989 259 V HN 0.310 nan 8.190 nan 0.000 0.475 260 K N 3.662 124.090 120.400 0.048 0.000 2.292 260 K HA 0.441 4.759 4.320 -0.002 0.000 0.257 260 K C -0.225 176.438 176.600 0.106 0.000 0.940 260 K CA -0.826 55.498 56.287 0.061 0.000 0.811 260 K CB 1.789 34.301 32.500 0.021 0.000 1.120 260 K HN 0.534 nan 8.250 nan 0.000 0.428 261 N N 0.593 119.343 118.700 0.083 0.000 2.294 261 N HA 0.020 4.759 4.740 -0.002 0.000 0.248 261 N C 1.017 176.494 175.510 -0.055 0.000 1.300 261 N CA 0.402 53.468 53.050 0.027 0.000 0.925 261 N CB 0.733 39.254 38.487 0.056 0.000 1.188 261 N HN 0.598 nan 8.380 nan 0.000 0.512 262 T N -1.954 112.548 114.554 -0.086 0.000 2.833 262 T HA -0.192 4.157 4.350 -0.002 0.000 0.269 262 T C 0.887 175.559 174.700 -0.047 0.000 1.054 262 T CA 1.513 63.562 62.100 -0.084 0.000 1.135 262 T CB -0.303 68.514 68.868 -0.085 0.000 0.869 262 T HN 0.668 nan 8.240 nan 0.000 0.466 263 D N 1.057 121.440 120.400 -0.028 0.000 2.340 263 D HA 0.215 4.854 4.640 -0.002 0.000 0.220 263 D C 1.608 177.902 176.300 -0.010 0.000 1.039 263 D CA 0.536 54.526 54.000 -0.017 0.000 0.866 263 D CB -0.752 40.043 40.800 -0.009 0.000 0.913 263 D HN 0.629 nan 8.370 nan 0.000 0.523 264 G N 0.265 109.059 108.800 -0.010 0.000 2.157 264 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.248 264 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.248 264 G C 0.292 175.197 174.900 0.008 0.000 0.979 264 G CA 0.355 45.453 45.100 -0.003 0.000 0.650 264 G HN 0.739 nan 8.290 nan 0.000 0.529 265 S N -0.054 115.654 115.700 0.014 0.000 2.610 265 S HA 0.744 5.213 4.470 -0.002 0.000 0.273 265 S C 0.494 175.113 174.600 0.032 0.000 1.274 265 S CA -0.956 57.258 58.200 0.023 0.000 1.023 265 S CB 1.984 65.198 63.200 0.024 0.000 0.962 265 S HN 0.549 nan 8.310 nan 0.000 0.523 266 L N 2.218 123.465 121.223 0.038 0.000 2.455 266 L HA 0.190 4.528 4.340 -0.002 0.000 0.272 266 L C -0.291 176.591 176.870 0.021 0.000 1.174 266 L CA -0.674 54.189 54.840 0.038 0.000 0.869 266 L CB 0.487 42.594 42.059 0.081 0.000 1.130 266 L HN 0.507 nan 8.230 nan 0.000 0.474 267 V N 2.907 122.808 119.914 -0.022 0.000 2.470 267 V HA 0.027 4.146 4.120 -0.002 0.000 0.276 267 V C 0.721 176.750 176.094 -0.108 0.000 1.040 267 V CA -0.290 61.986 62.300 -0.041 0.000 1.008 267 V CB 0.809 32.572 31.823 -0.100 0.000 0.990 267 V HN 0.743 nan 8.190 nan 0.000 0.477 268 T N 8.876 123.368 114.554 -0.104 0.000 2.888 268 T HA 0.176 4.525 4.350 -0.002 0.000 0.301 268 T C -2.160 172.378 174.700 -0.271 0.000 1.001 268 T CA -0.413 61.511 62.100 -0.293 0.000 1.147 268 T CB 0.681 69.473 68.868 -0.127 0.000 0.931 268 T HN 0.508 nan 8.240 nan 0.000 0.541 269 P HA 0.180 nan 4.420 nan 0.000 0.268 269 P C 0.493 177.744 177.300 -0.082 0.000 1.205 269 P CA -0.050 62.931 63.100 -0.198 0.000 0.771 269 P CB 0.820 32.240 31.700 -0.467 0.000 0.858 270 E N 2.060 122.303 120.200 0.071 0.000 2.206 270 E HA 0.161 4.509 4.350 -0.002 0.000 0.195 270 E C 0.064 176.699 176.600 0.059 0.000 0.935 270 E CA 0.392 56.834 56.400 0.069 0.000 0.875 270 E CB 0.287 30.059 29.700 0.120 0.000 0.841 270 E HN 0.375 nan 8.360 nan 0.000 0.477 271 I N 1.741 122.369 120.570 0.097 0.000 2.466 271 I HA 0.368 4.537 4.170 -0.002 0.000 0.289 271 I C -0.827 175.386 176.117 0.160 0.000 1.026 271 I CA -0.717 60.641 61.300 0.097 0.000 1.078 271 I CB 2.129 40.182 38.000 0.088 0.000 1.249 271 I HN -0.046 nan 8.210 nan 0.000 0.429 272 I N 4.385 125.035 120.570 0.134 0.000 2.433 272 I HA 0.275 4.443 4.170 -0.002 0.000 0.292 272 I C 0.612 176.886 176.117 0.261 0.000 1.001 272 I CA -0.512 60.915 61.300 0.210 0.000 1.119 272 I CB 2.215 40.209 38.000 -0.011 0.000 1.289 272 I HN 0.679 nan 8.210 nan 0.000 0.438 273 S N 3.869 119.820 115.700 0.419 0.000 2.584 273 S HA 0.068 4.537 4.470 -0.002 0.000 0.270 273 S C 0.188 175.036 174.600 0.412 0.000 1.346 273 S CA -0.331 58.074 58.200 0.342 0.000 1.018 273 S CB 0.525 63.882 63.200 0.262 0.000 0.899 273 S HN 0.808 nan 8.310 nan 0.000 0.542 274 D N 0.902 121.451 120.400 0.247 0.000 2.699 274 D HA -0.131 4.507 4.640 -0.002 0.000 0.239 274 D C -0.646 175.802 176.300 0.246 0.000 1.136 274 D CA 1.081 55.221 54.000 0.233 0.000 0.668 274 D CB -1.820 39.126 40.800 0.243 0.000 1.060 274 D HN 0.832 nan 8.370 nan 0.000 0.429 275 D N -1.350 119.148 120.400 0.163 0.000 2.701 275 D HA -0.180 4.459 4.640 -0.002 0.000 0.235 275 D C 1.151 177.501 176.300 0.085 0.000 1.155 275 D CA 1.635 55.701 54.000 0.110 0.000 0.649 275 D CB -1.255 39.606 40.800 0.101 0.000 1.050 275 D HN 0.625 nan 8.370 nan 0.000 0.425 276 G N -0.375 108.454 108.800 0.049 0.000 2.588 276 G HA2 0.392 4.351 3.960 -0.002 0.000 0.278 276 G HA3 0.392 4.351 3.960 -0.002 0.000 0.278 276 G C -0.074 174.687 174.900 -0.231 0.000 1.307 276 G CA -0.131 44.830 45.100 -0.233 0.000 1.016 276 G HN 0.119 nan 8.290 nan 0.000 0.503 277 D N -1.915 118.270 120.400 -0.359 0.000 2.753 277 D HA 0.250 4.888 4.640 -0.002 0.000 0.224 277 D C -1.666 174.504 176.300 -0.216 0.000 1.213 277 D CA -0.333 53.541 54.000 -0.210 0.000 0.833 277 D CB 2.576 43.295 40.800 -0.135 0.000 1.607 277 D HN 0.191 nan 8.370 nan 0.000 0.463 278 Y N 1.379 121.516 120.300 -0.272 0.000 2.320 278 Y HA 0.301 4.850 4.550 -0.002 0.000 0.334 278 Y C -0.181 175.608 175.900 -0.185 0.000 1.055 278 Y CA -0.392 57.549 58.100 -0.266 0.000 1.143 278 Y CB 1.101 39.427 38.460 -0.223 0.000 1.193 278 Y HN 0.318 nan 8.280 nan 0.000 0.477 279 E N 6.228 126.086 120.200 -0.570 0.000 3.386 279 E HA 0.142 4.491 4.350 -0.002 0.000 0.236 279 E C -0.877 175.319 176.600 -0.672 0.000 1.227 279 E CA -0.530 55.581 56.400 -0.481 0.000 0.970 279 E CB 0.333 29.874 29.700 -0.266 0.000 1.343 279 E HN 0.629 nan 8.360 nan 0.000 0.397 280 K N 3.161 122.951 120.400 -1.017 0.000 2.472 280 K HA -0.077 4.242 4.320 -0.002 0.000 0.269 280 K C -1.655 174.717 176.600 -0.381 0.000 1.056 280 K CA -0.096 55.689 56.287 -0.836 0.000 1.158 280 K CB 0.526 32.761 32.500 -0.441 0.000 0.821 280 K HN 0.303 nan 8.250 nan 0.000 0.486 281 P HA 0.144 nan 4.420 nan 0.000 0.259 281 P C -1.150 176.077 177.300 -0.122 0.000 1.530 281 P CA -0.159 62.839 63.100 -0.170 0.000 1.022 281 P CB 0.335 32.007 31.700 -0.046 0.000 1.514 282 N N 0.079 118.625 118.700 -0.256 0.000 2.372 282 N HA 0.230 4.968 4.740 -0.002 0.000 0.291 282 N C -0.605 174.808 175.510 -0.162 0.000 1.024 282 N CA -0.628 52.343 53.050 -0.131 0.000 0.873 282 N CB 2.463 40.885 38.487 -0.107 0.000 1.206 282 N HN -0.238 nan 8.380 nan 0.000 0.486 283 V N 1.734 121.570 119.914 -0.131 0.000 2.530 283 V HA 0.256 4.375 4.120 -0.002 0.000 0.282 283 V C 0.562 176.393 176.094 -0.439 0.000 1.048 283 V CA -0.129 61.937 62.300 -0.391 0.000 0.997 283 V CB 0.686 32.058 31.823 -0.753 0.000 0.987 283 V HN 0.513 nan 8.190 nan 0.000 0.477 284 K N 4.446 124.522 120.400 -0.541 0.000 2.427 284 K HA 0.460 4.779 4.320 -0.002 0.000 0.252 284 K C -1.726 174.670 176.600 -0.339 0.000 0.931 284 K CA -0.662 55.467 56.287 -0.265 0.000 0.793 284 K CB 1.831 34.257 32.500 -0.124 0.000 1.211 284 K HN 0.677 nan 8.250 nan 0.000 0.426 285 W N 2.105 123.425 121.300 0.034 0.000 2.761 285 W HA 0.211 4.870 4.660 -0.002 0.000 0.340 285 W C -0.471 176.092 176.519 0.073 0.000 1.072 285 W CA -0.748 56.625 57.345 0.048 0.000 1.215 285 W CB 1.667 31.142 29.460 0.024 0.000 1.420 285 W HN 0.681 nan 8.180 nan 0.000 0.519 286 H N 2.681 121.883 119.070 0.220 0.000 2.638 286 H HA 0.403 4.957 4.556 -0.002 0.000 0.303 286 H C -1.115 174.300 175.328 0.145 0.000 1.034 286 H CA -0.313 55.816 56.048 0.136 0.000 1.225 286 H CB 0.498 30.311 29.762 0.085 0.000 1.394 286 H HN 0.036 nan 8.280 nan 0.000 0.477 287 L N 8.883 129.968 121.223 -0.232 0.000 2.387 287 L HA 0.310 4.649 4.340 -0.002 0.000 0.259 287 L C -1.764 175.044 176.870 -0.104 0.000 1.050 287 L CA -2.482 52.311 54.840 -0.079 0.000 0.922 287 L CB 1.133 43.234 42.059 0.071 0.000 1.280 287 L HN 0.649 nan 8.230 nan 0.000 0.449 288 P HA -0.129 nan 4.420 nan 0.000 0.221 288 P C -0.155 177.163 177.300 0.030 0.000 1.145 288 P CA 1.049 64.105 63.100 -0.072 0.000 0.795 288 P CB 0.402 32.109 31.700 0.011 0.000 0.775 289 E N -2.294 117.929 120.200 0.039 0.000 2.393 289 E HA 0.321 4.670 4.350 -0.002 0.000 0.273 289 E C -0.979 175.560 176.600 -0.101 0.000 0.918 289 E CA -1.280 55.120 56.400 0.000 0.000 0.773 289 E CB 0.808 30.512 29.700 0.008 0.000 1.275 289 E HN -0.176 nan 8.360 nan 0.000 0.451 290 F N 2.207 121.915 119.950 -0.402 0.000 2.563 290 F HA 0.254 4.780 4.527 -0.002 0.000 0.363 290 F C -0.054 175.605 175.800 -0.236 0.000 1.123 290 F CA 0.935 58.575 58.000 -0.601 0.000 1.307 290 F CB 0.936 39.667 39.000 -0.449 0.000 1.115 290 F HN 0.586 nan 8.300 nan 0.000 0.592 291 T N 2.000 115.842 114.554 -1.186 0.000 2.923 291 T HA 0.259 4.607 4.350 -0.002 0.000 0.311 291 T C 0.041 174.022 174.700 -1.198 0.000 1.183 291 T CA -0.474 61.091 62.100 -0.892 0.000 1.020 291 T CB 1.213 69.851 68.868 -0.383 0.000 1.165 291 T HN 0.672 nan 8.240 nan 0.000 0.482 292 N N 1.178 119.456 118.700 -0.703 0.000 2.494 292 N HA 0.086 4.824 4.740 -0.002 0.000 0.182 292 N C 0.149 175.511 175.510 -0.247 0.000 1.076 292 N CA 0.400 53.221 53.050 -0.382 0.000 0.908 292 N CB -0.075 38.385 38.487 -0.045 0.000 0.967 292 N HN 0.990 nan 8.380 nan 0.000 0.449 293 E N -1.249 118.787 120.200 -0.274 0.000 2.375 293 E HA 0.478 4.826 4.350 -0.002 0.000 0.280 293 E C -1.307 175.119 176.600 -0.291 0.000 0.972 293 E CA -1.293 54.969 56.400 -0.229 0.000 0.782 293 E CB 1.937 31.546 29.700 -0.151 0.000 1.229 293 E HN -0.036 nan 8.360 nan 0.000 0.439 294 V N -0.575 119.109 119.914 -0.384 0.000 2.960 294 V HA 0.958 5.077 4.120 -0.002 0.000 0.315 294 V C -0.339 175.591 176.094 -0.274 0.000 1.087 294 V CA -0.062 61.931 62.300 -0.512 0.000 0.982 294 V CB 1.358 32.386 31.823 -1.326 0.000 1.039 294 V HN 1.046 nan 8.190 nan 0.000 0.437 295 S N 1.845 117.558 115.700 0.023 0.000 2.656 295 S HA 0.945 5.414 4.470 -0.002 0.000 0.273 295 S C -1.079 173.835 174.600 0.522 0.000 1.168 295 S CA -0.633 57.669 58.200 0.170 0.000 0.817 295 S CB 1.932 65.134 63.200 0.003 0.000 1.146 295 S HN 2.092 nan 8.310 nan 0.000 0.475 296 F N -0.789 119.319 119.950 0.263 0.000 2.645 296 F HA 0.830 5.356 4.527 -0.002 0.000 0.310 296 F C -1.396 174.476 175.800 0.120 0.000 1.102 296 F CA -1.450 56.666 58.000 0.194 0.000 0.952 296 F CB 0.821 39.923 39.000 0.171 0.000 1.326 296 F HN 0.494 nan 8.300 nan 0.000 0.456 297 I N 3.010 123.718 120.570 0.230 0.000 2.437 297 I HA 0.476 4.645 4.170 -0.002 0.000 0.298 297 I C -0.525 175.720 176.117 0.214 0.000 0.984 297 I CA -0.773 60.567 61.300 0.067 0.000 1.214 297 I CB 1.377 39.410 38.000 0.055 0.000 1.365 297 I HN 0.776 nan 8.210 nan 0.000 0.469 298 F N 4.990 124.982 119.950 0.071 0.000 2.579 298 F HA 0.776 5.302 4.527 -0.002 0.000 0.324 298 F C -1.274 174.605 175.800 0.131 0.000 1.058 298 F CA -1.262 56.772 58.000 0.058 0.000 0.944 298 F CB 1.613 40.585 39.000 -0.046 0.000 1.245 298 F HN 0.381 nan 8.300 nan 0.000 0.477 299 Y N 1.352 121.766 120.300 0.189 0.000 2.436 299 Y HA 0.533 5.082 4.550 -0.002 0.000 0.327 299 Y C -1.703 174.295 175.900 0.164 0.000 1.138 299 Y CA -0.512 57.674 58.100 0.144 0.000 1.042 299 Y CB 1.775 40.281 38.460 0.077 0.000 1.302 299 Y HN 0.981 nan 8.280 nan 0.000 0.439 300 Q N 7.832 127.197 119.800 -0.726 0.000 2.378 300 Q HA 0.423 4.762 4.340 -0.002 0.000 0.262 300 Q C -3.006 172.710 176.000 -0.473 0.000 0.978 300 Q CA -2.220 53.271 55.803 -0.519 0.000 0.918 300 Q CB 3.103 31.805 28.738 -0.061 0.000 1.415 300 Q HN 0.439 nan 8.270 nan 0.000 0.409 301 P HA 0.143 nan 4.420 nan 0.000 0.271 301 P C -0.983 176.301 177.300 -0.028 0.000 1.218 301 P CA -0.167 62.860 63.100 -0.121 0.000 0.780 301 P CB 0.999 32.686 31.700 -0.020 0.000 0.901 302 V N 2.354 122.271 119.914 0.005 0.000 2.668 302 V HA 0.306 4.424 4.120 -0.002 0.000 0.304 302 V C -0.056 176.036 176.094 -0.004 0.000 1.071 302 V CA -0.369 61.932 62.300 0.001 0.000 0.894 302 V CB 2.225 34.044 31.823 -0.006 0.000 1.008 302 V HN 0.513 nan 8.190 nan 0.000 0.425 303 T N 6.214 120.762 114.554 -0.011 0.000 2.824 303 T HA 0.773 5.122 4.350 -0.002 0.000 0.280 303 T C -0.421 174.263 174.700 -0.026 0.000 0.995 303 T CA -0.211 61.881 62.100 -0.013 0.000 1.009 303 T CB 1.038 69.902 68.868 -0.007 0.000 0.955 303 T HN 0.450 nan 8.240 nan 0.000 0.452 304 I N 2.063 122.614 120.570 -0.031 0.000 2.512 304 I HA 0.534 4.703 4.170 -0.002 0.000 0.287 304 I C 1.031 177.128 176.117 -0.032 0.000 1.069 304 I CA -0.737 60.540 61.300 -0.037 0.000 1.056 304 I CB 1.607 39.575 38.000 -0.053 0.000 1.229 304 I HN 0.868 nan 8.210 nan 0.000 0.429 305 G N 6.165 114.949 108.800 -0.027 0.000 2.602 305 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.310 305 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.310 305 G C 0.558 175.448 174.900 -0.017 0.000 1.183 305 G CA 0.500 45.587 45.100 -0.022 0.000 0.979 305 G HN 0.674 nan 8.290 nan 0.000 0.545 306 K N 1.360 121.750 120.400 -0.017 0.000 2.399 306 K HA 0.593 4.912 4.320 -0.002 0.000 0.204 306 K C 0.527 177.121 176.600 -0.011 0.000 1.023 306 K CA 0.531 56.812 56.287 -0.011 0.000 1.127 306 K CB 1.350 33.846 32.500 -0.008 0.000 0.856 306 K HN 0.766 nan 8.250 nan 0.000 0.514 307 A N 1.961 124.770 122.820 -0.019 0.000 2.304 307 A HA 0.396 4.715 4.320 -0.002 0.000 0.323 307 A C -0.611 176.967 177.584 -0.010 0.000 1.195 307 A CA -0.619 51.406 52.037 -0.020 0.000 0.826 307 A CB 0.612 19.588 19.000 -0.041 0.000 1.184 307 A HN 0.066 nan 8.150 nan 0.000 0.496 308 K N 1.518 121.920 120.400 0.003 0.000 2.235 308 K HA 0.649 4.968 4.320 -0.002 0.000 0.266 308 K C -0.425 176.195 176.600 0.033 0.000 0.980 308 K CA -0.238 56.059 56.287 0.017 0.000 0.849 308 K CB 2.117 34.632 32.500 0.024 0.000 1.098 308 K HN 0.763 nan 8.250 nan 0.000 0.445 309 A N 3.131 125.977 122.820 0.044 0.000 2.430 309 A HA 0.603 4.922 4.320 -0.002 0.000 0.300 309 A C -0.842 176.813 177.584 0.117 0.000 1.124 309 A CA -0.956 51.131 52.037 0.084 0.000 0.766 309 A CB 1.122 20.164 19.000 0.071 0.000 1.328 309 A HN 0.734 nan 8.150 nan 0.000 0.424 310 R N 0.752 121.367 120.500 0.192 0.000 2.278 310 R HA 0.272 4.611 4.340 -0.002 0.000 0.322 310 R C -1.278 175.226 176.300 0.340 0.000 1.058 310 R CA -0.280 55.961 56.100 0.236 0.000 0.991 310 R CB 0.719 31.228 30.300 0.348 0.000 1.140 310 R HN 0.542 nan 8.270 nan 0.000 0.518 311 F N 5.423 125.406 119.950 0.056 0.000 2.494 311 F HA 0.124 4.650 4.527 -0.002 0.000 0.369 311 F C -0.130 175.830 175.800 0.266 0.000 1.098 311 F CA -0.258 57.840 58.000 0.163 0.000 1.154 311 F CB -0.154 38.921 39.000 0.124 0.000 1.103 311 F HN 0.429 nan 8.300 nan 0.000 0.549 312 H N 4.250 123.345 119.070 0.042 0.000 3.029 312 H HA 0.616 5.171 4.556 -0.002 0.000 0.358 312 H C -0.869 174.073 175.328 -0.644 0.000 1.129 312 H CA -0.159 55.711 56.048 -0.295 0.000 1.230 312 H CB 1.686 31.517 29.762 0.115 0.000 1.827 312 H HN 0.792 nan 8.280 nan 0.000 0.530 313 G N 2.824 110.454 108.800 -1.951 0.000 2.340 313 G HA2 0.286 4.245 3.960 -0.002 0.000 0.299 313 G HA3 0.286 4.245 3.960 -0.002 0.000 0.299 313 G C -1.904 172.275 174.900 -1.201 0.000 1.291 313 G CA -1.076 43.142 45.100 -1.470 0.000 0.841 313 G HN 0.683 nan 8.290 nan 0.000 0.500 314 R N -0.433 119.738 120.500 -0.549 0.000 2.561 314 R HA 0.669 5.008 4.340 -0.002 0.000 0.297 314 R C -1.314 174.866 176.300 -0.202 0.000 0.969 314 R CA -0.507 55.404 56.100 -0.315 0.000 0.879 314 R CB 2.089 32.256 30.300 -0.223 0.000 1.178 314 R HN 0.404 nan 8.270 nan 0.000 0.445 315 V N 3.834 123.520 119.914 -0.379 0.000 2.370 315 V HA 0.383 4.501 4.120 -0.002 0.000 0.279 315 V C -0.315 175.551 176.094 -0.381 0.000 1.029 315 V CA -0.446 61.594 62.300 -0.433 0.000 0.870 315 V CB 1.730 33.091 31.823 -0.770 0.000 0.984 315 V HN 0.841 nan 8.190 nan 0.000 0.451 316 T N 4.525 118.965 114.554 -0.191 0.000 2.797 316 T HA 0.468 4.816 4.350 -0.002 0.000 0.279 316 T C -0.509 174.133 174.700 -0.096 0.000 0.991 316 T CA -0.463 61.559 62.100 -0.131 0.000 0.979 316 T CB 1.589 70.395 68.868 -0.103 0.000 0.943 316 T HN 0.597 nan 8.240 nan 0.000 0.444 317 Q N 3.706 123.443 119.800 -0.106 0.000 2.413 317 Q HA 0.407 4.746 4.340 -0.002 0.000 0.258 317 Q C -2.789 173.135 176.000 -0.127 0.000 1.037 317 Q CA -2.365 53.381 55.803 -0.096 0.000 0.764 317 Q CB 1.037 29.714 28.738 -0.101 0.000 1.217 317 Q HN 0.240 nan 8.270 nan 0.000 0.490 318 P HA 0.203 nan 4.420 nan 0.000 0.275 318 P C -0.938 176.330 177.300 -0.053 0.000 1.228 318 P CA -0.038 63.020 63.100 -0.069 0.000 0.786 318 P CB 0.767 32.444 31.700 -0.039 0.000 0.927 319 L N 2.596 123.796 121.223 -0.039 0.000 2.381 319 L HA 0.621 4.960 4.340 -0.002 0.000 0.268 319 L C 0.591 177.561 176.870 0.166 0.000 0.997 319 L CA -0.734 54.125 54.840 0.031 0.000 0.818 319 L CB 1.978 44.014 42.059 -0.038 0.000 1.310 319 L HN 0.429 nan 8.230 nan 0.000 0.416 320 K N 0.000 120.527 120.400 0.211 0.000 2.780 320 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 320 K CA 0.000 56.398 56.287 0.184 0.000 0.838 320 K CB 0.000 32.550 32.500 0.083 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543