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 3duz_1_A DATA FIRST_RESID 22 DATA SEQUENCE EHCNAQMKTG PYKIKNLDIT PPKETLQKDV EITIVETDYN ENVIIGYKGY DATA SEQUENCE YQAYAYNGGS LDPNTRVEET MKTLNVGKED LLMWSIRQQc EVGEELIDRW DATA SEQUENCE GSDSDDcFRD NEGRGQWVKG KELVKRQNNN HFAHHTcNKS WRcGISTSKM DATA SEQUENCE YSRLEcQDDT DEcQVYILDA EGNPINVTVD TVLHRDGVSM ILKQKSTFTT DATA SEQUENCE RQIKAAcLLI KDDKNNPESV TREHcLIDND IYDLSKNTWN cKFNRcIKRK DATA SEQUENCE XXXXXXXXXX XXXXXXRAKY TEGDTATKGD LMHIQEELMY ENDLLKMNIE DATA SEQUENCE LMHAHINKLN NMLHDLIVSV AKVDERLIGN LMNNSVSSTF LSDDTFLLMP DATA SEQUENCE CTNPPAHTSN cYNNSIYKEG RWXXXXXSSQ cIDFSNYKEL AIDDDVEFWI DATA SEQUENCE PTIGNTTYHD SWKDASGWSF IAQQKSNLIT TMENTKFGG 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.664 176.600 0.107 0.000 1.382 22 E CA 0.000 56.432 56.400 0.054 0.000 0.976 22 E CB 0.000 29.722 29.700 0.036 0.000 0.812 23 H N -0.145 118.927 119.070 0.004 0.000 3.172 23 H HA 0.450 5.003 4.556 -0.006 0.000 0.322 23 H C -1.335 173.996 175.328 0.006 0.000 1.003 23 H CA -0.099 55.952 56.048 0.004 0.000 1.466 23 H CB 0.548 30.313 29.762 0.004 0.000 1.673 23 H HN 0.188 nan 8.280 nan 0.000 0.512 24 C N 3.657 122.842 119.300 -0.191 0.000 2.634 24 C HA 0.342 4.799 4.460 -0.005 0.000 0.313 24 C C 0.186 175.109 174.990 -0.111 0.000 1.198 24 C CA -1.153 57.812 59.018 -0.089 0.000 1.605 24 C CB 1.437 29.144 27.740 -0.054 0.000 2.196 24 C HN 0.849 nan 8.230 nan 0.000 0.486 25 N N 1.333 120.007 118.700 -0.043 0.000 2.416 25 N HA 0.090 4.827 4.740 -0.005 0.000 0.271 25 N C 0.810 176.299 175.510 -0.035 0.000 1.245 25 N CA 0.293 53.324 53.050 -0.032 0.000 0.940 25 N CB 1.081 39.565 38.487 -0.004 0.000 1.175 25 N HN 0.856 nan 8.380 nan 0.000 0.483 26 A N 3.948 126.740 122.820 -0.047 0.000 2.014 26 A HA -0.100 4.217 4.320 -0.005 0.000 0.218 26 A C 1.706 179.277 177.584 -0.022 0.000 1.163 26 A CA 0.766 52.780 52.037 -0.038 0.000 0.652 26 A CB -0.266 18.706 19.000 -0.046 0.000 0.808 26 A HN 0.814 nan 8.150 nan 0.000 0.449 27 Q N -1.149 118.640 119.800 -0.017 0.000 2.491 27 Q HA 0.183 4.520 4.340 -0.005 0.000 0.214 27 Q C 0.551 176.547 176.000 -0.006 0.000 0.970 27 Q CA 0.320 56.116 55.803 -0.011 0.000 0.960 27 Q CB -0.111 28.622 28.738 -0.007 0.000 0.996 27 Q HN 0.662 nan 8.270 nan 0.000 0.524 28 M N 0.138 119.736 119.600 -0.004 0.000 2.747 28 M HA 0.190 4.667 4.480 -0.005 0.000 0.402 28 M C -0.874 175.431 176.300 0.008 0.000 1.238 28 M CA -0.161 55.141 55.300 0.003 0.000 0.877 28 M CB 1.015 33.620 32.600 0.009 0.000 1.424 28 M HN -0.173 nan 8.290 nan 0.000 0.511 29 K N 1.878 122.278 120.400 0.000 0.000 2.430 29 K HA 0.040 4.357 4.320 -0.005 0.000 0.280 29 K C 0.373 176.970 176.600 -0.006 0.000 1.063 29 K CA 0.527 56.816 56.287 0.003 0.000 1.071 29 K CB 0.377 32.872 32.500 -0.009 0.000 0.899 29 K HN 0.002 nan 8.250 nan 0.000 0.473 30 T N 1.850 116.415 114.554 0.019 0.000 2.829 30 T HA 0.658 5.005 4.350 -0.005 0.000 0.282 30 T C 0.048 174.645 174.700 -0.171 0.000 0.990 30 T CA 0.047 62.132 62.100 -0.026 0.000 1.028 30 T CB 1.078 69.999 68.868 0.087 0.000 0.951 30 T HN 0.803 nan 8.240 nan 0.000 0.460 31 G N 4.318 112.877 108.800 -0.403 0.000 2.336 31 G HA2 0.464 4.421 3.960 -0.005 0.000 0.286 31 G HA3 0.464 4.421 3.960 -0.005 0.000 0.286 31 G C -2.883 171.782 174.900 -0.391 0.000 1.269 31 G CA -0.862 43.874 45.100 -0.608 0.000 0.873 31 G HN 0.789 nan 8.290 nan 0.000 0.494 32 P HA 0.684 nan 4.420 nan 0.000 0.278 32 P C -1.499 175.665 177.300 -0.227 0.000 1.238 32 P CA -0.264 62.717 63.100 -0.198 0.000 0.794 32 P CB 0.552 32.201 31.700 -0.086 0.000 0.955 33 Y N 0.633 120.932 120.300 -0.001 0.000 2.567 33 Y HA 0.663 5.210 4.550 -0.006 0.000 0.333 33 Y C 0.610 176.510 175.900 0.000 0.000 1.106 33 Y CA -0.696 57.404 58.100 -0.000 0.000 1.157 33 Y CB 2.116 40.576 38.460 -0.000 0.000 1.277 33 Y HN 0.295 nan 8.280 nan 0.000 0.490 34 K N 1.358 121.888 120.400 0.216 0.000 2.557 34 K HA 0.509 4.825 4.320 -0.005 0.000 0.257 34 K C -1.747 174.896 176.600 0.072 0.000 0.933 34 K CA -0.469 55.880 56.287 0.105 0.000 0.820 34 K CB 1.444 33.989 32.500 0.075 0.000 1.330 34 K HN 0.612 nan 8.250 nan 0.000 0.432 35 I N 3.421 124.013 120.570 0.037 0.000 2.533 35 I HA 0.075 4.242 4.170 -0.005 0.000 0.284 35 I C 0.419 176.546 176.117 0.017 0.000 1.109 35 I CA -0.103 61.204 61.300 0.012 0.000 1.412 35 I CB 0.705 38.706 38.000 0.002 0.000 1.396 35 I HN 0.410 nan 8.210 nan 0.000 0.543 36 K N 6.031 126.438 120.400 0.012 0.000 2.363 36 K HA 0.098 4.415 4.320 -0.005 0.000 0.289 36 K C -0.184 176.426 176.600 0.017 0.000 1.063 36 K CA -0.392 55.905 56.287 0.018 0.000 0.967 36 K CB 0.242 32.752 32.500 0.016 0.000 0.987 36 K HN 0.468 nan 8.250 nan 0.000 0.473 37 N N 2.817 121.528 118.700 0.019 0.000 2.482 37 N HA 0.133 4.870 4.740 -0.005 0.000 0.260 37 N C -0.666 174.858 175.510 0.023 0.000 1.236 37 N CA -0.242 52.820 53.050 0.020 0.000 0.938 37 N CB 0.464 38.962 38.487 0.018 0.000 1.128 37 N HN 0.357 nan 8.380 nan 0.000 0.448 38 L N 1.378 122.617 121.223 0.028 0.000 2.326 38 L HA 0.181 4.518 4.340 -0.005 0.000 0.278 38 L C 0.059 176.943 176.870 0.025 0.000 1.092 38 L CA -0.329 54.530 54.840 0.031 0.000 0.810 38 L CB 0.410 42.498 42.059 0.047 0.000 1.153 38 L HN 0.416 nan 8.230 nan 0.000 0.439 39 D N 3.207 123.619 120.400 0.020 0.000 2.472 39 D HA 0.124 4.761 4.640 -0.005 0.000 0.248 39 D C -0.220 176.089 176.300 0.016 0.000 1.174 39 D CA 0.750 54.760 54.000 0.016 0.000 0.883 39 D CB 0.261 41.068 40.800 0.012 0.000 1.149 39 D HN 0.229 nan 8.370 nan 0.000 0.488 40 I N 2.788 123.366 120.570 0.014 0.000 2.287 40 I HA 0.100 4.267 4.170 -0.005 0.000 0.290 40 I C 0.278 176.401 176.117 0.010 0.000 1.069 40 I CA -0.429 60.879 61.300 0.013 0.000 1.237 40 I CB 0.607 38.614 38.000 0.012 0.000 1.418 40 I HN 0.117 nan 8.210 nan 0.000 0.481 41 T N 6.853 121.414 114.554 0.011 0.000 2.761 41 T HA 0.263 4.609 4.350 -0.005 0.000 0.296 41 T C -2.084 172.622 174.700 0.009 0.000 0.934 41 T CA -1.092 61.013 62.100 0.010 0.000 1.091 41 T CB 0.235 69.109 68.868 0.011 0.000 0.896 41 T HN 0.296 nan 8.240 nan 0.000 0.515 42 P HA 0.184 nan 4.420 nan 0.000 0.263 42 P C -2.211 175.092 177.300 0.005 0.000 1.195 42 P CA -1.074 62.027 63.100 0.002 0.000 0.762 42 P CB -0.322 31.377 31.700 -0.000 0.000 0.799 43 P HA 0.105 nan 4.420 nan 0.000 0.271 43 P C 0.170 177.477 177.300 0.011 0.000 1.220 43 P CA -0.024 63.083 63.100 0.012 0.000 0.768 43 P CB 1.188 32.894 31.700 0.010 0.000 0.848 44 K N 0.996 121.407 120.400 0.019 0.000 2.305 44 K HA -0.011 4.306 4.320 -0.005 0.000 0.199 44 K C 0.069 176.682 176.600 0.021 0.000 1.047 44 K CA 0.784 57.081 56.287 0.018 0.000 0.976 44 K CB 0.194 32.708 32.500 0.022 0.000 0.765 44 K HN 0.525 nan 8.250 nan 0.000 0.474 45 E N 1.010 121.229 120.200 0.032 0.000 2.109 45 E HA 0.143 4.490 4.350 -0.005 0.000 0.278 45 E C -1.083 175.524 176.600 0.012 0.000 0.954 45 E CA -0.091 56.332 56.400 0.039 0.000 0.779 45 E CB 1.763 31.508 29.700 0.074 0.000 1.093 45 E HN -0.114 nan 8.360 nan 0.000 0.401 46 T N 2.753 117.298 114.554 -0.016 0.000 2.823 46 T HA 0.416 4.763 4.350 -0.005 0.000 0.279 46 T C -0.737 173.891 174.700 -0.119 0.000 0.998 46 T CA -0.752 61.313 62.100 -0.058 0.000 0.994 46 T CB 0.782 69.618 68.868 -0.054 0.000 0.960 46 T HN 0.234 nan 8.240 nan 0.000 0.448 47 L N 3.330 124.435 121.223 -0.196 0.000 2.264 47 L HA 0.482 4.819 4.340 -0.005 0.000 0.289 47 L C -0.161 176.550 176.870 -0.264 0.000 1.044 47 L CA -0.053 54.571 54.840 -0.359 0.000 0.807 47 L CB 1.018 42.725 42.059 -0.587 0.000 1.192 47 L HN 0.628 nan 8.230 nan 0.000 0.425 48 Q N 4.563 124.224 119.800 -0.231 0.000 2.333 48 Q HA 0.398 4.735 4.340 -0.005 0.000 0.268 48 Q C -1.076 174.839 176.000 -0.142 0.000 1.007 48 Q CA -0.718 54.995 55.803 -0.151 0.000 0.810 48 Q CB 1.341 30.021 28.738 -0.097 0.000 1.264 48 Q HN 0.659 nan 8.270 nan 0.000 0.452 49 K N 2.296 122.628 120.400 -0.113 0.000 2.087 49 K HA 0.193 4.510 4.320 -0.005 0.000 0.255 49 K C -0.717 175.860 176.600 -0.037 0.000 0.988 49 K CA -0.562 55.682 56.287 -0.073 0.000 0.915 49 K CB 0.821 33.283 32.500 -0.063 0.000 1.043 49 K HN 0.681 nan 8.250 nan 0.000 0.457 50 D N 0.006 120.399 120.400 -0.012 0.000 2.723 50 D HA -0.142 4.494 4.640 -0.005 0.000 0.236 50 D C -0.694 175.602 176.300 -0.008 0.000 1.138 50 D CA 0.535 54.533 54.000 -0.003 0.000 0.676 50 D CB -1.544 39.252 40.800 -0.006 0.000 1.069 50 D HN 0.077 nan 8.370 nan 0.000 0.430 51 V N 0.696 120.605 119.914 -0.007 0.000 2.470 51 V HA 0.023 4.140 4.120 -0.005 0.000 0.276 51 V C 1.132 177.222 176.094 -0.007 0.000 1.040 51 V CA 0.043 62.335 62.300 -0.012 0.000 1.008 51 V CB 1.190 33.005 31.823 -0.013 0.000 0.990 51 V HN 0.048 nan 8.190 nan 0.000 0.477 52 E N 4.617 124.807 120.200 -0.016 0.000 2.290 52 E HA 0.467 4.814 4.350 -0.005 0.000 0.277 52 E C -0.743 175.841 176.600 -0.027 0.000 1.035 52 E CA 0.007 56.398 56.400 -0.015 0.000 0.873 52 E CB 0.960 30.650 29.700 -0.017 0.000 1.029 52 E HN 0.515 nan 8.360 nan 0.000 0.419 53 I N 2.180 122.740 120.570 -0.016 0.000 2.619 53 I HA 0.187 4.353 4.170 -0.005 0.000 0.292 53 I C -0.587 175.527 176.117 -0.006 0.000 1.100 53 I CA -0.474 60.809 61.300 -0.027 0.000 1.043 53 I CB 2.548 40.543 38.000 -0.009 0.000 1.239 53 I HN 0.352 nan 8.210 nan 0.000 0.420 54 T N 6.553 121.097 114.554 -0.016 0.000 2.758 54 T HA 0.607 4.953 4.350 -0.005 0.000 0.285 54 T C -0.281 174.503 174.700 0.140 0.000 0.981 54 T CA -0.241 61.899 62.100 0.067 0.000 0.965 54 T CB 0.639 69.567 68.868 0.101 0.000 0.927 54 T HN 0.213 nan 8.240 nan 0.000 0.448 55 I N 3.347 123.994 120.570 0.129 0.000 2.377 55 I HA 0.487 4.654 4.170 -0.005 0.000 0.293 55 I C -0.488 175.705 176.117 0.127 0.000 0.987 55 I CA -0.921 60.451 61.300 0.119 0.000 1.185 55 I CB 1.697 39.728 38.000 0.053 0.000 1.341 55 I HN 0.254 nan 8.210 nan 0.000 0.455 56 V N 5.586 125.557 119.914 0.095 0.000 2.487 56 V HA 0.502 4.618 4.120 -0.005 0.000 0.298 56 V C -0.428 175.650 176.094 -0.027 0.000 1.028 56 V CA -0.573 61.735 62.300 0.015 0.000 0.860 56 V CB 1.750 33.473 31.823 -0.167 0.000 0.991 56 V HN 0.740 nan 8.190 nan 0.000 0.427 57 E N 1.730 121.941 120.200 0.018 0.000 2.331 57 E HA 0.632 4.979 4.350 -0.005 0.000 0.275 57 E C -1.127 175.485 176.600 0.020 0.000 0.895 57 E CA -0.358 56.032 56.400 -0.016 0.000 0.753 57 E CB 2.601 32.282 29.700 -0.032 0.000 1.216 57 E HN 0.729 nan 8.360 nan 0.000 0.434 58 T N 1.241 115.778 114.554 -0.028 0.000 2.905 58 T HA 0.258 4.605 4.350 -0.005 0.000 0.283 58 T C -0.884 173.770 174.700 -0.076 0.000 1.031 58 T CA -0.732 61.370 62.100 0.003 0.000 1.002 58 T CB 0.828 69.717 68.868 0.034 0.000 1.200 58 T HN 0.421 nan 8.240 nan 0.000 0.560 59 D N 1.178 121.566 120.400 -0.019 0.000 2.472 59 D HA 0.040 4.676 4.640 -0.005 0.000 0.237 59 D C 0.720 177.036 176.300 0.026 0.000 1.141 59 D CA 0.489 54.490 54.000 0.001 0.000 0.875 59 D CB 0.611 41.453 40.800 0.070 0.000 1.192 59 D HN 0.562 nan 8.370 nan 0.000 0.450 60 Y N 1.008 121.402 120.300 0.155 0.000 2.114 60 Y HA -0.259 4.287 4.550 -0.006 0.000 0.282 60 Y C 1.396 177.474 175.900 0.297 0.000 1.165 60 Y CA 1.146 59.383 58.100 0.227 0.000 1.148 60 Y CB -0.106 38.477 38.460 0.205 0.000 0.972 60 Y HN 0.457 nan 8.280 nan 0.000 0.504 61 N N -0.848 118.079 118.700 0.378 0.000 2.405 61 N HA 0.286 5.023 4.740 -0.005 0.000 0.285 61 N C -1.412 174.180 175.510 0.136 0.000 1.262 61 N CA -0.894 52.310 53.050 0.256 0.000 0.773 61 N CB 1.487 40.081 38.487 0.178 0.000 1.490 61 N HN -0.144 nan 8.380 nan 0.000 0.486 62 E N -0.053 120.195 120.200 0.080 0.000 2.227 62 E HA 0.342 4.689 4.350 -0.005 0.000 0.268 62 E C -0.881 175.718 176.600 -0.002 0.000 0.907 62 E CA -0.657 55.768 56.400 0.041 0.000 0.786 62 E CB 1.404 31.128 29.700 0.041 0.000 1.191 62 E HN 0.606 nan 8.360 nan 0.000 0.411 63 N N 0.288 118.982 118.700 -0.009 0.000 2.420 63 N HA 0.198 4.934 4.740 -0.005 0.000 0.262 63 N C -0.930 174.550 175.510 -0.050 0.000 1.144 63 N CA -0.027 53.002 53.050 -0.034 0.000 0.952 63 N CB 0.886 39.357 38.487 -0.026 0.000 1.081 63 N HN 0.036 nan 8.380 nan 0.000 0.480 64 V N 4.216 124.081 119.914 -0.082 0.000 2.378 64 V HA 0.311 4.428 4.120 -0.005 0.000 0.288 64 V C 0.182 176.212 176.094 -0.107 0.000 1.016 64 V CA -0.757 61.485 62.300 -0.097 0.000 0.840 64 V CB 1.099 32.840 31.823 -0.137 0.000 0.994 64 V HN 0.584 nan 8.190 nan 0.000 0.431 65 I N 6.363 126.887 120.570 -0.076 0.000 2.436 65 I HA 0.261 4.428 4.170 -0.005 0.000 0.289 65 I C -0.257 175.833 176.117 -0.045 0.000 1.083 65 I CA 0.474 61.739 61.300 -0.058 0.000 1.372 65 I CB 0.330 38.315 38.000 -0.025 0.000 1.408 65 I HN 0.431 nan 8.210 nan 0.000 0.516 66 I N 6.069 126.615 120.570 -0.040 0.000 2.389 66 I HA 0.560 4.726 4.170 -0.005 0.000 0.288 66 I C 0.414 176.676 176.117 0.242 0.000 0.999 66 I CA -0.270 61.077 61.300 0.078 0.000 1.129 66 I CB 1.763 39.827 38.000 0.106 0.000 1.288 66 I HN 0.617 nan 8.210 nan 0.000 0.444 67 G N 5.462 114.440 108.800 0.296 0.000 2.638 67 G HA2 0.697 4.654 3.960 -0.005 0.000 0.302 67 G HA3 0.697 4.654 3.960 -0.005 0.000 0.302 67 G C -1.679 173.489 174.900 0.446 0.000 1.365 67 G CA -0.444 44.904 45.100 0.414 0.000 0.987 67 G HN 0.561 nan 8.290 nan 0.000 0.495 68 Y N -0.640 119.926 120.300 0.444 0.000 2.581 68 Y HA 0.889 5.436 4.550 -0.006 0.000 0.345 68 Y C -0.576 175.544 175.900 0.368 0.000 1.036 68 Y CA -1.507 56.777 58.100 0.308 0.000 1.042 68 Y CB 2.277 40.851 38.460 0.189 0.000 1.289 68 Y HN 0.635 nan 8.280 nan 0.000 0.471 69 K N 0.846 121.510 120.400 0.440 0.000 2.575 69 K HA 0.738 5.054 4.320 -0.005 0.000 0.279 69 K C -1.292 175.493 176.600 0.308 0.000 0.969 69 K CA -0.510 56.004 56.287 0.378 0.000 0.868 69 K CB 2.439 35.187 32.500 0.414 0.000 1.457 69 K HN 1.376 nan 8.250 nan 0.000 0.426 70 G N 1.056 110.039 108.800 0.305 0.000 2.328 70 G HA2 0.378 4.335 3.960 -0.005 0.000 0.295 70 G HA3 0.378 4.335 3.960 -0.005 0.000 0.295 70 G C -2.367 172.563 174.900 0.050 0.000 1.413 70 G CA -0.750 44.403 45.100 0.089 0.000 0.817 70 G HN 0.612 nan 8.290 nan 0.000 0.546 71 Y N -1.535 118.658 120.300 -0.179 0.000 2.588 71 Y HA 0.820 5.367 4.550 -0.005 0.000 0.343 71 Y C -1.329 174.480 175.900 -0.153 0.000 1.065 71 Y CA -1.995 55.879 58.100 -0.377 0.000 1.038 71 Y CB 1.937 39.760 38.460 -1.061 0.000 1.297 71 Y HN 0.853 nan 8.280 nan 0.000 0.467 72 Y N 2.601 122.900 120.300 -0.002 0.000 2.335 72 Y HA 0.513 5.060 4.550 -0.005 0.000 0.338 72 Y C -0.889 175.045 175.900 0.056 0.000 0.977 72 Y CA -0.740 57.374 58.100 0.023 0.000 1.114 72 Y CB 1.680 40.140 38.460 0.000 0.000 1.182 72 Y HN 0.872 nan 8.280 nan 0.000 0.463 73 Q N 4.886 124.315 119.800 -0.619 0.000 2.353 73 Q HA 0.809 5.146 4.340 -0.005 0.000 0.268 73 Q C -1.836 173.756 176.000 -0.680 0.000 1.045 73 Q CA -1.071 54.425 55.803 -0.511 0.000 0.811 73 Q CB 1.782 30.403 28.738 -0.195 0.000 1.305 73 Q HN 0.895 nan 8.270 nan 0.000 0.447 74 A N 4.412 126.984 122.820 -0.413 0.000 2.483 74 A HA 0.313 4.630 4.320 -0.005 0.000 0.308 74 A C -1.986 175.607 177.584 0.015 0.000 1.291 74 A CA -0.390 51.537 52.037 -0.184 0.000 0.774 74 A CB 0.244 19.185 19.000 -0.099 0.000 1.134 74 A HN 0.799 nan 8.150 nan 0.000 0.471 75 Y N 2.745 123.014 120.300 -0.053 0.000 2.367 75 Y HA 0.564 5.110 4.550 -0.005 0.000 0.342 75 Y C 0.233 176.197 175.900 0.108 0.000 0.979 75 Y CA -0.137 57.981 58.100 0.030 0.000 1.161 75 Y CB 0.756 39.257 38.460 0.068 0.000 1.155 75 Y HN 0.809 nan 8.280 nan 0.000 0.503 76 A N 5.627 128.316 122.820 -0.218 0.000 2.423 76 A HA 0.642 4.959 4.320 -0.005 0.000 0.304 76 A C -2.391 175.077 177.584 -0.193 0.000 1.104 76 A CA -0.644 51.312 52.037 -0.136 0.000 0.757 76 A CB 1.136 20.106 19.000 -0.050 0.000 1.313 76 A HN 0.762 nan 8.150 nan 0.000 0.423 77 Y N 1.546 121.682 120.300 -0.272 0.000 2.406 77 Y HA 0.586 5.133 4.550 -0.006 0.000 0.340 77 Y C -0.849 174.893 175.900 -0.263 0.000 0.975 77 Y CA -1.040 56.819 58.100 -0.401 0.000 1.056 77 Y CB 1.789 39.876 38.460 -0.623 0.000 1.210 77 Y HN 0.656 nan 8.280 nan 0.000 0.448 78 N N 3.415 121.495 118.700 -1.033 0.000 2.558 78 N HA 0.357 5.094 4.740 -0.005 0.000 0.242 78 N C -0.133 174.618 175.510 -1.266 0.000 0.979 78 N CA -0.058 52.502 53.050 -0.818 0.000 0.931 78 N CB 1.283 39.531 38.487 -0.398 0.000 1.122 78 N HN 0.924 nan 8.380 nan 0.000 0.508 79 G N 1.216 109.452 108.800 -0.940 0.000 3.690 79 G HA2 0.487 4.443 3.960 -0.005 0.000 0.283 79 G HA3 0.487 4.443 3.960 -0.005 0.000 0.283 79 G C 0.555 175.306 174.900 -0.249 0.000 1.057 79 G CA 0.015 44.710 45.100 -0.674 0.000 0.821 79 G HN 0.913 nan 8.290 nan 0.000 0.526 80 G N -0.070 108.690 108.800 -0.067 0.000 2.828 80 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.463 80 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.463 80 G C 0.988 175.927 174.900 0.064 0.000 1.394 80 G CA -0.086 45.122 45.100 0.180 0.000 0.862 80 G HN 0.573 nan 8.290 nan 0.000 0.540 81 S N -0.264 115.474 115.700 0.064 0.000 2.442 81 S HA -0.037 4.430 4.470 -0.005 0.000 0.236 81 S C 2.504 177.126 174.600 0.037 0.000 1.007 81 S CA 1.626 59.848 58.200 0.036 0.000 0.965 81 S CB -0.166 63.049 63.200 0.026 0.000 0.773 81 S HN 0.532 nan 8.310 nan 0.000 0.504 82 L N 0.912 122.165 121.223 0.051 0.000 2.072 82 L HA 0.024 4.360 4.340 -0.005 0.000 0.205 82 L C 1.007 177.903 176.870 0.043 0.000 1.079 82 L CA 0.626 55.494 54.840 0.046 0.000 0.752 82 L CB -0.384 41.709 42.059 0.057 0.000 0.906 82 L HN 0.197 nan 8.230 nan 0.000 0.436 83 D N 0.175 120.603 120.400 0.047 0.000 2.383 83 D HA 0.050 4.687 4.640 -0.005 0.000 0.252 83 D C -1.643 174.688 176.300 0.052 0.000 1.166 83 D CA -1.598 52.434 54.000 0.055 0.000 0.879 83 D CB 1.684 42.531 40.800 0.079 0.000 1.164 83 D HN -0.078 nan 8.370 nan 0.000 0.462 84 P HA -0.030 nan 4.420 nan 0.000 0.225 84 P C 0.653 177.986 177.300 0.055 0.000 1.148 84 P CA 0.551 63.676 63.100 0.041 0.000 0.779 84 P CB 0.354 32.072 31.700 0.030 0.000 0.780 85 N N -1.427 117.320 118.700 0.078 0.000 2.461 85 N HA -0.002 4.734 4.740 -0.005 0.000 0.188 85 N C 0.043 175.682 175.510 0.215 0.000 1.134 85 N CA 0.646 53.761 53.050 0.108 0.000 0.878 85 N CB -0.409 38.093 38.487 0.024 0.000 0.972 85 N HN 0.105 nan 8.380 nan 0.000 0.456 86 T N 2.964 117.600 114.554 0.137 0.000 2.750 86 T HA 0.225 4.571 4.350 -0.005 0.000 0.286 86 T C 0.566 175.291 174.700 0.042 0.000 0.911 86 T CA -0.009 62.117 62.100 0.044 0.000 1.130 86 T CB 0.020 68.871 68.868 -0.028 0.000 0.873 86 T HN 0.383 nan 8.240 nan 0.000 0.536 87 R N 0.388 120.916 120.500 0.046 0.000 2.716 87 R HA 0.682 5.019 4.340 -0.005 0.000 0.271 87 R C -2.118 174.208 176.300 0.043 0.000 1.028 87 R CA -1.144 54.986 56.100 0.050 0.000 0.883 87 R CB 1.130 31.474 30.300 0.073 0.000 1.250 87 R HN 0.185 nan 8.270 nan 0.000 0.465 88 V N 1.500 121.446 119.914 0.053 0.000 2.340 88 V HA 0.265 4.382 4.120 -0.005 0.000 0.277 88 V C -0.535 175.609 176.094 0.083 0.000 1.017 88 V CA -0.689 61.647 62.300 0.059 0.000 0.820 88 V CB 1.050 32.908 31.823 0.057 0.000 1.028 88 V HN 0.708 nan 8.190 nan 0.000 0.436 89 E N 3.654 123.921 120.200 0.110 0.000 2.217 89 E HA 0.310 4.657 4.350 -0.005 0.000 0.279 89 E C -0.354 176.300 176.600 0.090 0.000 1.068 89 E CA -0.034 56.440 56.400 0.122 0.000 0.882 89 E CB 1.123 30.931 29.700 0.180 0.000 1.039 89 E HN 0.647 nan 8.360 nan 0.000 0.418 90 E N 1.972 122.216 120.200 0.073 0.000 2.183 90 E HA 0.331 4.678 4.350 -0.005 0.000 0.271 90 E C -0.792 175.832 176.600 0.040 0.000 0.919 90 E CA -0.638 55.782 56.400 0.034 0.000 0.781 90 E CB 1.808 31.608 29.700 0.166 0.000 1.140 90 E HN 0.450 nan 8.360 nan 0.000 0.402 91 T N -0.137 114.398 114.554 -0.032 0.000 2.912 91 T HA 0.485 4.831 4.350 -0.005 0.000 0.299 91 T C -0.416 174.299 174.700 0.024 0.000 1.052 91 T CA -0.935 61.177 62.100 0.020 0.000 0.996 91 T CB 1.435 70.323 68.868 0.034 0.000 1.070 91 T HN 0.281 nan 8.240 nan 0.000 0.465 92 M N 3.306 122.928 119.600 0.038 0.000 1.987 92 M HA 0.364 4.841 4.480 -0.005 0.000 0.298 92 M C -1.186 175.012 176.300 -0.169 0.000 0.892 92 M CA -0.660 54.635 55.300 -0.008 0.000 0.885 92 M CB 0.828 33.488 32.600 0.100 0.000 1.469 92 M HN 0.531 nan 8.290 nan 0.000 0.389 93 K N 2.571 122.704 120.400 -0.444 0.000 2.322 93 K HA 0.353 4.670 4.320 -0.005 0.000 0.283 93 K C -0.299 176.068 176.600 -0.389 0.000 1.042 93 K CA -0.000 56.003 56.287 -0.473 0.000 0.958 93 K CB 0.687 32.763 32.500 -0.706 0.000 0.984 93 K HN 0.509 nan 8.250 nan 0.000 0.473 94 T N 4.022 118.466 114.554 -0.183 0.000 2.767 94 T HA 0.466 4.812 4.350 -0.005 0.000 0.284 94 T C 0.387 175.062 174.700 -0.042 0.000 0.973 94 T CA -0.611 61.445 62.100 -0.073 0.000 0.996 94 T CB 0.695 69.553 68.868 -0.016 0.000 0.927 94 T HN 0.240 nan 8.240 nan 0.000 0.456 95 L N 3.137 124.377 121.223 0.028 0.000 2.334 95 L HA 0.493 4.830 4.340 -0.005 0.000 0.270 95 L C 0.586 177.497 176.870 0.069 0.000 1.018 95 L CA -1.003 53.869 54.840 0.053 0.000 0.811 95 L CB 1.174 43.312 42.059 0.130 0.000 1.271 95 L HN 0.584 nan 8.230 nan 0.000 0.443 96 N N -0.441 118.268 118.700 0.014 0.000 2.524 96 N HA 0.419 5.156 4.740 -0.005 0.000 0.283 96 N C -1.236 174.293 175.510 0.032 0.000 1.142 96 N CA -0.642 52.420 53.050 0.019 0.000 0.984 96 N CB 1.766 40.141 38.487 -0.187 0.000 1.155 96 N HN 0.156 nan 8.380 nan 0.000 0.467 97 V N 0.941 120.868 119.914 0.022 0.000 2.398 97 V HA 0.479 4.596 4.120 -0.005 0.000 0.286 97 V C 0.902 176.924 176.094 -0.120 0.000 1.026 97 V CA -0.882 61.315 62.300 -0.172 0.000 0.868 97 V CB 1.206 32.742 31.823 -0.479 0.000 0.982 97 V HN 0.754 nan 8.190 nan 0.000 0.443 98 G N 2.164 110.878 108.800 -0.142 0.000 2.507 98 G HA2 0.302 4.259 3.960 -0.005 0.000 0.271 98 G HA3 0.302 4.259 3.960 -0.005 0.000 0.271 98 G C 0.675 175.499 174.900 -0.126 0.000 1.189 98 G CA -0.331 44.722 45.100 -0.078 0.000 0.859 98 G HN 0.803 nan 8.290 nan 0.000 0.542 99 K N -0.102 120.254 120.400 -0.075 0.000 2.015 99 K HA -0.208 4.108 4.320 -0.005 0.000 0.220 99 K C 2.150 178.698 176.600 -0.086 0.000 1.055 99 K CA 2.139 58.380 56.287 -0.076 0.000 0.951 99 K CB -0.092 32.381 32.500 -0.045 0.000 0.725 99 K HN 0.531 nan 8.250 nan 0.000 0.449 100 E N 0.825 120.986 120.200 -0.065 0.000 2.058 100 E HA -0.189 4.157 4.350 -0.005 0.000 0.194 100 E C 1.919 178.481 176.600 -0.064 0.000 0.997 100 E CA 1.428 57.801 56.400 -0.045 0.000 0.801 100 E CB -0.432 29.256 29.700 -0.019 0.000 0.746 100 E HN 0.416 nan 8.360 nan 0.000 0.450 101 D N 0.538 120.858 120.400 -0.132 0.000 2.104 101 D HA -0.139 4.497 4.640 -0.005 0.000 0.194 101 D C 1.983 178.008 176.300 -0.457 0.000 0.994 101 D CA 0.486 54.339 54.000 -0.246 0.000 0.830 101 D CB -0.308 40.262 40.800 -0.383 0.000 0.959 101 D HN 0.022 nan 8.370 nan 0.000 0.452 102 L N 0.473 121.419 121.223 -0.461 0.000 2.042 102 L HA -0.116 4.221 4.340 -0.005 0.000 0.210 102 L C 2.206 179.029 176.870 -0.078 0.000 1.076 102 L CA 1.319 55.943 54.840 -0.361 0.000 0.749 102 L CB -0.602 41.311 42.059 -0.244 0.000 0.893 102 L HN 0.102 nan 8.230 nan 0.000 0.432 103 L N -2.018 119.174 121.223 -0.052 0.000 2.017 103 L HA -0.266 4.071 4.340 -0.005 0.000 0.208 103 L C 2.533 179.449 176.870 0.077 0.000 1.073 103 L CA 1.494 56.341 54.840 0.011 0.000 0.745 103 L CB -0.558 41.497 42.059 -0.005 0.000 0.894 103 L HN 0.339 nan 8.230 nan 0.000 0.432 104 M N -0.556 119.107 119.600 0.105 0.000 2.080 104 M HA -0.245 4.232 4.480 -0.005 0.000 0.260 104 M C 1.888 178.391 176.300 0.338 0.000 1.068 104 M CA 2.001 57.415 55.300 0.190 0.000 1.109 104 M CB -0.545 32.206 32.600 0.252 0.000 1.342 104 M HN 0.141 nan 8.290 nan 0.000 0.405 105 W N -0.168 121.207 121.300 0.125 0.000 2.317 105 W HA -0.180 4.477 4.660 -0.006 0.000 0.318 105 W C 3.139 179.689 176.519 0.052 0.000 1.227 105 W CA 1.865 59.290 57.345 0.133 0.000 1.269 105 W CB -1.972 27.546 29.460 0.096 0.000 1.155 105 W HN 0.466 nan 8.180 nan 0.000 0.484 106 S N 0.225 116.082 115.700 0.262 0.000 2.359 106 S HA -0.233 4.233 4.470 -0.005 0.000 0.223 106 S C 1.927 176.569 174.600 0.070 0.000 1.039 106 S CA 2.068 60.338 58.200 0.117 0.000 1.042 106 S CB -0.610 62.630 63.200 0.065 0.000 0.915 106 S HN 0.210 nan 8.310 nan 0.000 0.439 107 I N 0.598 121.207 120.570 0.065 0.000 2.264 107 I HA -0.129 4.038 4.170 -0.005 0.000 0.248 107 I C 2.899 179.018 176.117 0.003 0.000 1.111 107 I CA 1.441 62.755 61.300 0.022 0.000 1.382 107 I CB -0.197 37.811 38.000 0.012 0.000 1.060 107 I HN 0.286 nan 8.210 nan 0.000 0.418 108 R N 0.180 120.690 120.500 0.018 0.000 2.334 108 R HA 0.044 4.381 4.340 -0.005 0.000 0.216 108 R C 0.083 176.375 176.300 -0.014 0.000 0.905 108 R CA 0.004 56.085 56.100 -0.032 0.000 1.064 108 R CB 0.426 30.678 30.300 -0.081 0.000 1.046 108 R HN 0.174 nan 8.270 nan 0.000 0.508 109 Q N 1.123 120.931 119.800 0.014 0.000 2.406 109 Q HA -0.248 4.088 4.340 -0.005 0.000 0.339 109 Q C -1.138 174.854 176.000 -0.013 0.000 1.337 109 Q CA 1.406 57.210 55.803 0.002 0.000 0.985 109 Q CB -1.243 27.488 28.738 -0.013 0.000 1.216 109 Q HN 0.547 nan 8.270 nan 0.000 0.415 110 Q N -1.163 118.632 119.800 -0.008 0.000 2.472 110 Q HA 0.575 4.911 4.340 -0.005 0.000 0.281 110 Q C -0.800 175.052 176.000 -0.247 0.000 0.997 110 Q CA -0.463 55.314 55.803 -0.042 0.000 0.828 110 Q CB 2.168 30.959 28.738 0.087 0.000 1.443 110 Q HN 0.553 nan 8.270 nan 0.000 0.390 111 c N -1.193 117.059 118.600 -0.580 0.000 2.779 111 c HA 0.792 5.359 4.570 -0.005 0.000 0.314 111 c C -0.339 173.031 174.090 -1.200 0.000 1.231 111 c CA -0.743 54.603 56.329 -1.638 0.000 1.652 111 c CB 1.673 43.020 42.510 -1.939 0.000 2.198 111 c HN 0.952 nan 8.230 nan 0.000 0.483 112 E N 0.893 120.295 120.200 -1.329 0.000 2.166 112 E HA 0.696 5.043 4.350 -0.005 0.000 0.275 112 E C -0.601 175.627 176.600 -0.620 0.000 0.941 112 E CA -0.440 55.263 56.400 -1.162 0.000 0.784 112 E CB 1.850 30.634 29.700 -1.527 0.000 1.115 112 E HN 0.850 nan 8.360 nan 0.000 0.399 113 V N 0.536 120.050 119.914 -0.667 0.000 3.141 113 V HA 0.831 4.947 4.120 -0.005 0.000 0.312 113 V C 0.417 175.918 176.094 -0.989 0.000 1.157 113 V CA -0.686 61.172 62.300 -0.738 0.000 1.041 113 V CB 1.211 32.741 31.823 -0.488 0.000 1.071 113 V HN 0.699 nan 8.190 nan 0.000 0.441 114 G N -0.431 107.290 108.800 -1.797 0.000 2.543 114 G HA2 0.454 4.410 3.960 -0.005 0.000 0.290 114 G HA3 0.454 4.410 3.960 -0.005 0.000 0.290 114 G C -0.427 174.003 174.900 -0.783 0.000 1.310 114 G CA -0.525 43.830 45.100 -1.242 0.000 1.025 114 G HN 0.977 nan 8.290 nan 0.000 0.502 115 E N -0.458 119.583 120.200 -0.265 0.000 2.373 115 E HA 0.107 4.454 4.350 -0.005 0.000 0.267 115 E C -0.546 176.141 176.600 0.145 0.000 1.032 115 E CA -0.164 56.200 56.400 -0.060 0.000 0.889 115 E CB 0.759 30.443 29.700 -0.026 0.000 0.984 115 E HN 0.332 nan 8.360 nan 0.000 0.425 116 E N 3.410 123.690 120.200 0.132 0.000 2.217 116 E HA 0.150 4.496 4.350 -0.005 0.000 0.279 116 E C -1.081 175.582 176.600 0.105 0.000 1.068 116 E CA -0.087 56.423 56.400 0.184 0.000 0.882 116 E CB 0.353 30.133 29.700 0.134 0.000 1.039 116 E HN 0.317 nan 8.360 nan 0.000 0.418 117 L N 6.369 127.647 121.223 0.090 0.000 2.277 117 L HA 0.474 4.811 4.340 -0.005 0.000 0.284 117 L C -0.487 176.398 176.870 0.025 0.000 1.028 117 L CA -0.470 54.391 54.840 0.035 0.000 0.835 117 L CB 0.583 42.642 42.059 -0.000 0.000 1.215 117 L HN 0.452 nan 8.230 nan 0.000 0.425 118 I N 2.666 123.252 120.570 0.027 0.000 2.404 118 I HA 0.274 4.441 4.170 -0.005 0.000 0.293 118 I C 0.184 176.320 176.117 0.032 0.000 0.992 118 I CA -0.487 60.825 61.300 0.020 0.000 1.149 118 I CB 1.542 39.553 38.000 0.018 0.000 1.315 118 I HN 0.570 nan 8.210 nan 0.000 0.446 119 D N 3.903 124.323 120.400 0.033 0.000 2.701 119 D HA -0.188 4.448 4.640 -0.005 0.000 0.235 119 D C -0.246 176.169 176.300 0.190 0.000 1.155 119 D CA 0.547 54.614 54.000 0.111 0.000 0.649 119 D CB -0.174 40.685 40.800 0.099 0.000 1.050 119 D HN 0.319 nan 8.370 nan 0.000 0.425 120 R N 1.548 122.112 120.500 0.108 0.000 2.248 120 R HA 0.317 4.654 4.340 -0.005 0.000 0.337 120 R C 0.650 177.009 176.300 0.099 0.000 1.106 120 R CA -0.256 55.869 56.100 0.042 0.000 0.959 120 R CB -0.099 30.192 30.300 -0.015 0.000 1.075 120 R HN 0.371 nan 8.270 nan 0.000 0.480 121 W N 0.838 122.049 121.300 -0.149 0.000 3.164 121 W HA 0.616 5.272 4.660 -0.006 0.000 0.325 121 W C 0.286 176.704 176.519 -0.170 0.000 1.228 121 W CA -0.492 56.751 57.345 -0.171 0.000 1.024 121 W CB -0.256 28.951 29.460 -0.422 0.000 1.534 121 W HN 0.688 nan 8.180 nan 0.000 0.614 122 G N 1.354 110.159 108.800 0.008 0.000 2.565 122 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.295 122 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.295 122 G C 0.906 175.791 174.900 -0.026 0.000 1.165 122 G CA 2.293 47.252 45.100 -0.236 0.000 0.977 122 G HN 1.387 nan 8.290 nan 0.000 0.546 123 S N 0.213 115.815 115.700 -0.163 0.000 2.558 123 S HA 0.186 4.653 4.470 -0.005 0.000 0.217 123 S C 1.209 175.761 174.600 -0.080 0.000 0.975 123 S CA 1.446 59.607 58.200 -0.065 0.000 0.912 123 S CB 0.311 63.465 63.200 -0.077 0.000 0.776 123 S HN 0.505 nan 8.310 nan 0.000 0.526 124 D N 1.895 122.204 120.400 -0.152 0.000 2.340 124 D HA 0.173 4.810 4.640 -0.005 0.000 0.220 124 D C 1.259 177.531 176.300 -0.047 0.000 1.039 124 D CA 0.237 54.165 54.000 -0.120 0.000 0.866 124 D CB -0.076 40.611 40.800 -0.189 0.000 0.913 124 D HN 0.356 nan 8.370 nan 0.000 0.523 125 S N 0.888 116.607 115.700 0.032 0.000 2.462 125 S HA -0.166 4.301 4.470 -0.005 0.000 0.243 125 S C 0.970 175.599 174.600 0.049 0.000 1.003 125 S CA 1.067 59.359 58.200 0.153 0.000 0.970 125 S CB -0.063 63.319 63.200 0.303 0.000 0.762 125 S HN 0.308 nan 8.310 nan 0.000 0.510 126 D N 0.435 120.829 120.400 -0.009 0.000 2.360 126 D HA 0.075 4.712 4.640 -0.005 0.000 0.210 126 D C 1.054 177.280 176.300 -0.124 0.000 1.047 126 D CA 0.056 54.032 54.000 -0.040 0.000 0.854 126 D CB -0.047 40.808 40.800 0.093 0.000 0.936 126 D HN 0.129 nan 8.370 nan 0.000 0.514 127 D N 0.109 120.437 120.400 -0.121 0.000 2.158 127 D HA -0.185 4.452 4.640 -0.005 0.000 0.197 127 D C 1.793 177.977 176.300 -0.193 0.000 0.995 127 D CA 0.633 54.566 54.000 -0.112 0.000 0.846 127 D CB -0.549 40.201 40.800 -0.083 0.000 0.941 127 D HN 0.229 nan 8.370 nan 0.000 0.456 128 c N 0.198 118.576 118.600 -0.370 0.000 2.385 128 c HA -0.221 4.346 4.570 -0.005 0.000 0.275 128 c C 2.263 176.015 174.090 -0.564 0.000 1.207 128 c CA 0.729 56.706 56.329 -0.587 0.000 1.760 128 c CB -1.276 40.657 42.510 -0.960 0.000 2.051 128 c HN 0.272 nan 8.230 nan 0.000 0.467 129 F N 0.231 120.086 119.950 -0.160 0.000 2.797 129 F HA 0.160 4.684 4.527 -0.006 0.000 0.302 129 F C 2.269 178.015 175.800 -0.089 0.000 1.130 129 F CA 0.237 58.148 58.000 -0.150 0.000 1.387 129 F CB -0.816 38.080 39.000 -0.174 0.000 1.107 129 F HN 0.145 nan 8.300 nan 0.000 0.577 130 R N 0.083 120.606 120.500 0.037 0.000 2.066 130 R HA -0.100 4.237 4.340 -0.005 0.000 0.232 130 R C 0.044 176.366 176.300 0.038 0.000 1.131 130 R CA 1.467 57.587 56.100 0.033 0.000 0.955 130 R CB -0.225 30.077 30.300 0.004 0.000 0.851 130 R HN 0.116 nan 8.270 nan 0.000 0.432 131 D N -0.609 119.817 120.400 0.043 0.000 2.505 131 D HA 0.156 4.792 4.640 -0.005 0.000 0.250 131 D C -0.578 175.819 176.300 0.162 0.000 1.164 131 D CA -0.273 53.778 54.000 0.084 0.000 0.870 131 D CB 0.736 41.573 40.800 0.062 0.000 1.160 131 D HN -0.074 nan 8.370 nan 0.000 0.549 132 N N 2.487 121.287 118.700 0.167 0.000 2.177 132 N HA 0.066 4.803 4.740 -0.005 0.000 0.218 132 N C 0.444 176.161 175.510 0.345 0.000 1.182 132 N CA 0.106 53.297 53.050 0.234 0.000 0.882 132 N CB 1.077 39.658 38.487 0.157 0.000 1.052 132 N HN 0.513 nan 8.380 nan 0.000 0.519 133 E N 0.222 120.578 120.200 0.260 0.000 2.201 133 E HA 0.127 4.474 4.350 -0.005 0.000 0.193 133 E C 0.337 177.030 176.600 0.156 0.000 0.957 133 E CA 0.118 56.635 56.400 0.195 0.000 0.858 133 E CB 0.562 30.311 29.700 0.082 0.000 0.816 133 E HN 0.230 nan 8.360 nan 0.000 0.475 134 G N 2.262 111.019 108.800 -0.071 0.000 2.894 134 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.263 134 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.263 134 G C -0.657 173.925 174.900 -0.530 0.000 1.013 134 G CA -0.457 44.178 45.100 -0.775 0.000 1.226 134 G HN -0.119 nan 8.290 nan 0.000 0.563 135 R N -0.037 120.205 120.500 -0.431 0.000 2.803 135 R HA 0.857 5.194 4.340 -0.005 0.000 0.276 135 R C 1.124 177.240 176.300 -0.308 0.000 0.978 135 R CA -0.051 55.867 56.100 -0.304 0.000 0.939 135 R CB 1.495 31.711 30.300 -0.139 0.000 1.179 135 R HN 1.754 nan 8.270 nan 0.000 0.472 136 G N 0.700 109.340 108.800 -0.267 0.000 2.213 136 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.226 136 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.226 136 G C -0.292 174.507 174.900 -0.168 0.000 0.992 136 G CA -0.323 44.690 45.100 -0.145 0.000 0.632 136 G HN 0.388 nan 8.290 nan 0.000 0.511 137 Q N -0.555 119.025 119.800 -0.367 0.000 2.331 137 Q HA 0.588 4.925 4.340 -0.005 0.000 0.267 137 Q C -1.244 174.481 176.000 -0.459 0.000 1.006 137 Q CA -0.427 55.204 55.803 -0.286 0.000 0.818 137 Q CB 1.452 30.030 28.738 -0.266 0.000 1.276 137 Q HN 0.420 nan 8.270 nan 0.000 0.450 138 W N 2.887 124.108 121.300 -0.131 0.000 2.411 138 W HA 0.538 5.195 4.660 -0.005 0.000 0.317 138 W C -0.051 176.382 176.519 -0.144 0.000 1.030 138 W CA -0.626 56.627 57.345 -0.152 0.000 1.239 138 W CB 1.417 30.807 29.460 -0.117 0.000 1.304 138 W HN 0.346 nan 8.180 nan 0.000 0.437 139 V N 0.000 119.917 119.914 0.004 0.000 3.074 139 V HA 0.498 4.615 4.120 -0.005 0.000 0.314 139 V C 0.782 176.845 176.094 -0.052 0.000 1.117 139 V CA -1.334 60.947 62.300 -0.031 0.000 1.014 139 V CB 2.291 34.067 31.823 -0.079 0.000 1.057 139 V HN 0.585 nan 8.190 nan 0.000 0.438 140 K N 1.101 121.480 120.400 -0.034 0.000 2.097 140 K HA 0.340 4.656 4.320 -0.005 0.000 0.205 140 K C 0.793 177.354 176.600 -0.065 0.000 1.050 140 K CA 1.485 57.750 56.287 -0.037 0.000 0.938 140 K CB -0.080 32.415 32.500 -0.008 0.000 0.718 140 K HN 1.110 nan 8.250 nan 0.000 0.442 141 G N 0.044 108.807 108.800 -0.061 0.000 2.466 141 G HA2 0.391 4.348 3.960 -0.005 0.000 0.291 141 G HA3 0.391 4.348 3.960 -0.005 0.000 0.291 141 G C -1.927 172.954 174.900 -0.032 0.000 1.460 141 G CA -0.676 44.383 45.100 -0.068 0.000 0.791 141 G HN -0.044 nan 8.290 nan 0.000 0.505 142 K N -0.329 120.068 120.400 -0.006 0.000 2.578 142 K HA 0.509 4.826 4.320 -0.005 0.000 0.269 142 K C -1.799 174.862 176.600 0.102 0.000 0.941 142 K CA -0.691 55.621 56.287 0.042 0.000 0.847 142 K CB 2.771 35.288 32.500 0.029 0.000 1.397 142 K HN 0.500 nan 8.250 nan 0.000 0.422 143 E N 2.672 122.934 120.200 0.103 0.000 2.207 143 E HA 0.383 4.730 4.350 -0.005 0.000 0.270 143 E C -0.630 176.036 176.600 0.110 0.000 0.927 143 E CA -0.663 55.805 56.400 0.114 0.000 0.799 143 E CB 1.161 30.910 29.700 0.082 0.000 1.172 143 E HN 0.519 nan 8.360 nan 0.000 0.404 144 L N 1.861 123.150 121.223 0.110 0.000 2.516 144 L HA 0.092 4.428 4.340 -0.005 0.000 0.288 144 L C -0.312 176.598 176.870 0.067 0.000 1.246 144 L CA 0.056 54.955 54.840 0.099 0.000 0.844 144 L CB 0.224 42.324 42.059 0.067 0.000 1.106 144 L HN 0.299 nan 8.230 nan 0.000 0.509 145 V N 2.565 122.526 119.914 0.078 0.000 2.483 145 V HA 0.176 4.292 4.120 -0.005 0.000 0.297 145 V C 0.179 176.306 176.094 0.054 0.000 1.027 145 V CA -0.835 61.495 62.300 0.051 0.000 0.855 145 V CB 1.549 33.411 31.823 0.065 0.000 0.995 145 V HN 0.601 nan 8.190 nan 0.000 0.424 146 K N 5.060 125.427 120.400 -0.055 0.000 2.243 146 K HA 0.258 4.574 4.320 -0.005 0.000 0.232 146 K C 0.125 176.753 176.600 0.046 0.000 1.237 146 K CA -0.186 55.976 56.287 -0.207 0.000 1.161 146 K CB -0.074 32.164 32.500 -0.436 0.000 1.505 146 K HN 0.555 nan 8.250 nan 0.000 0.271 147 R N 2.133 122.761 120.500 0.213 0.000 2.349 147 R HA 0.155 4.491 4.340 -0.005 0.000 0.299 147 R C -0.338 176.086 176.300 0.207 0.000 1.027 147 R CA -0.268 55.928 56.100 0.159 0.000 0.958 147 R CB 1.344 31.699 30.300 0.091 0.000 1.047 147 R HN 0.505 nan 8.270 nan 0.000 0.468 148 Q N 3.302 123.174 119.800 0.120 0.000 2.352 148 Q HA 0.268 4.605 4.340 -0.005 0.000 0.270 148 Q C -1.911 174.102 176.000 0.023 0.000 1.006 148 Q CA -0.917 54.944 55.803 0.097 0.000 0.880 148 Q CB 2.040 30.884 28.738 0.178 0.000 1.392 148 Q HN 0.818 nan 8.270 nan 0.000 0.401 149 N N 1.922 120.609 118.700 -0.022 0.000 2.710 149 N HA 0.297 5.034 4.740 -0.005 0.000 0.257 149 N C -1.514 173.986 175.510 -0.016 0.000 1.327 149 N CA -0.553 52.475 53.050 -0.036 0.000 0.861 149 N CB 1.352 39.635 38.487 -0.340 0.000 1.532 149 N HN 0.657 nan 8.380 nan 0.000 0.499 150 N N -0.175 118.515 118.700 -0.017 0.000 2.545 150 N HA 0.058 4.795 4.740 -0.005 0.000 0.283 150 N C -0.967 174.464 175.510 -0.132 0.000 1.596 150 N CA -0.268 52.745 53.050 -0.061 0.000 0.862 150 N CB -0.192 38.265 38.487 -0.050 0.000 1.422 150 N HN 0.602 nan 8.380 nan 0.000 0.489 151 N N -0.330 118.210 118.700 -0.265 0.000 2.327 151 N HA 0.032 4.769 4.740 -0.005 0.000 0.231 151 N C -0.787 174.376 175.510 -0.579 0.000 1.130 151 N CA 0.009 52.857 53.050 -0.337 0.000 0.845 151 N CB -0.431 37.910 38.487 -0.243 0.000 1.073 151 N HN 0.189 nan 8.380 nan 0.000 0.496 152 H N 0.596 119.536 119.070 -0.217 0.000 2.725 152 H HA 0.170 4.723 4.556 -0.006 0.000 0.283 152 H C -0.758 174.525 175.328 -0.075 0.000 1.110 152 H CA -0.935 54.937 56.048 -0.294 0.000 1.289 152 H CB 0.178 29.578 29.762 -0.602 0.000 1.400 152 H HN 0.096 nan 8.280 nan 0.000 0.493 153 F N 2.321 122.233 119.950 -0.064 0.000 2.607 153 F HA 0.212 4.736 4.527 -0.005 0.000 0.374 153 F C 1.188 176.960 175.800 -0.047 0.000 1.104 153 F CA 0.910 58.855 58.000 -0.092 0.000 1.296 153 F CB 0.557 39.510 39.000 -0.078 0.000 1.085 153 F HN 0.765 nan 8.300 nan 0.000 0.584 154 A N 2.838 125.056 122.820 -1.004 0.000 2.861 154 A HA -0.247 4.070 4.320 -0.005 0.000 0.261 154 A C -0.127 177.150 177.584 -0.513 0.000 1.351 154 A CA 1.356 52.962 52.037 -0.719 0.000 0.904 154 A CB -2.731 16.020 19.000 -0.415 0.000 1.076 154 A HN 0.878 nan 8.150 nan 0.000 0.729 155 H N -1.730 117.243 119.070 -0.162 0.000 2.895 155 H HA 0.519 5.072 4.556 -0.005 0.000 0.373 155 H C -0.290 175.074 175.328 0.058 0.000 1.174 155 H CA -0.566 55.569 56.048 0.145 0.000 1.144 155 H CB 1.113 31.095 29.762 0.367 0.000 1.793 155 H HN 0.556 nan 8.280 nan 0.000 0.551 156 H N 0.227 119.534 119.070 0.395 0.000 2.562 156 H HA 0.333 4.886 4.556 -0.005 0.000 0.352 156 H C 0.008 175.427 175.328 0.153 0.000 1.125 156 H CA 0.314 56.454 56.048 0.154 0.000 1.379 156 H CB 0.778 30.546 29.762 0.009 0.000 1.464 156 H HN 0.354 nan 8.280 nan 0.000 0.563 157 T N 1.649 116.276 114.554 0.121 0.000 2.848 157 T HA 0.372 4.718 4.350 -0.005 0.000 0.285 157 T C -0.847 173.902 174.700 0.082 0.000 0.995 157 T CA -0.617 61.585 62.100 0.171 0.000 0.970 157 T CB 0.855 69.831 68.868 0.180 0.000 0.976 157 T HN 0.748 nan 8.240 nan 0.000 0.441 158 c N 4.568 123.245 118.600 0.128 0.000 2.455 158 c HA 0.748 5.315 4.570 -0.005 0.000 0.320 158 c C -1.021 173.087 174.090 0.031 0.000 1.226 158 c CA -0.568 55.821 56.329 0.099 0.000 1.569 158 c CB -0.059 42.501 42.510 0.083 0.000 2.200 158 c HN 0.901 nan 8.230 nan 0.000 0.491 159 N N 3.928 122.622 118.700 -0.011 0.000 2.310 159 N HA 0.421 5.158 4.740 -0.005 0.000 0.292 159 N C -1.777 173.676 175.510 -0.096 0.000 1.049 159 N CA -0.414 52.619 53.050 -0.029 0.000 0.849 159 N CB 2.171 40.659 38.487 0.002 0.000 1.532 159 N HN 0.741 nan 8.380 nan 0.000 0.479 160 K N 1.206 121.551 120.400 -0.092 0.000 2.687 160 K HA 0.227 4.544 4.320 -0.005 0.000 0.249 160 K C -1.504 175.028 176.600 -0.113 0.000 0.994 160 K CA -0.338 55.836 56.287 -0.188 0.000 0.913 160 K CB 1.376 33.684 32.500 -0.320 0.000 1.202 160 K HN 0.465 nan 8.250 nan 0.000 0.460 161 S N 3.599 119.270 115.700 -0.049 0.000 2.509 161 S HA 0.608 5.074 4.470 -0.005 0.000 0.297 161 S C -1.224 173.376 174.600 0.001 0.000 1.118 161 S CA -0.614 57.624 58.200 0.064 0.000 1.074 161 S CB 0.467 63.755 63.200 0.146 0.000 1.038 161 S HN 0.487 nan 8.310 nan 0.000 0.498 162 W N 3.418 124.789 121.300 0.118 0.000 2.570 162 W HA 0.647 5.303 4.660 -0.005 0.000 0.337 162 W C 0.512 177.091 176.519 0.100 0.000 1.067 162 W CA -0.862 56.560 57.345 0.128 0.000 1.229 162 W CB 1.126 30.627 29.460 0.069 0.000 1.355 162 W HN 0.734 nan 8.180 nan 0.000 0.555 163 R N 1.414 122.134 120.500 0.368 0.000 2.854 163 R HA 0.935 5.271 4.340 -0.005 0.000 0.271 163 R C -1.519 174.910 176.300 0.215 0.000 0.996 163 R CA -0.679 55.580 56.100 0.265 0.000 0.961 163 R CB 1.805 32.262 30.300 0.262 0.000 1.182 163 R HN 0.559 nan 8.270 nan 0.000 0.479 164 c N 0.485 119.121 118.600 0.061 0.000 3.113 164 c HA 0.812 5.379 4.570 -0.005 0.000 0.376 164 c C -1.048 172.731 174.090 -0.517 0.000 1.077 164 c CA 0.244 56.433 56.329 -0.233 0.000 1.253 164 c CB 1.416 43.789 42.510 -0.228 0.000 1.637 164 c HN 1.134 nan 8.230 nan 0.000 0.535 165 G N 3.733 111.989 108.800 -0.907 0.000 2.768 165 G HA2 0.650 4.607 3.960 -0.005 0.000 0.297 165 G HA3 0.650 4.607 3.960 -0.005 0.000 0.297 165 G C -2.141 172.617 174.900 -0.236 0.000 1.430 165 G CA -0.309 44.348 45.100 -0.738 0.000 1.030 165 G HN 1.011 nan 8.290 nan 0.000 0.553 166 I N 0.780 121.379 120.570 0.048 0.000 2.607 166 I HA 0.838 5.005 4.170 -0.005 0.000 0.290 166 I C -0.794 175.266 176.117 -0.094 0.000 1.129 166 I CA -0.580 60.775 61.300 0.091 0.000 1.042 166 I CB 2.294 40.332 38.000 0.062 0.000 1.242 166 I HN 0.582 nan 8.210 nan 0.000 0.421 167 S N 4.024 119.534 115.700 -0.317 0.000 2.546 167 S HA 0.639 5.105 4.470 -0.005 0.000 0.272 167 S C -1.083 173.320 174.600 -0.329 0.000 1.140 167 S CA -0.419 57.453 58.200 -0.548 0.000 0.920 167 S CB 1.360 63.695 63.200 -1.442 0.000 1.083 167 S HN 0.635 nan 8.310 nan 0.000 0.476 168 T N 3.975 118.402 114.554 -0.213 0.000 3.016 168 T HA 0.454 4.801 4.350 -0.005 0.000 0.335 168 T C -0.073 174.530 174.700 -0.163 0.000 1.176 168 T CA -0.243 61.770 62.100 -0.145 0.000 0.987 168 T CB 0.551 69.372 68.868 -0.078 0.000 1.073 168 T HN 0.444 nan 8.240 nan 0.000 0.547 169 S N 2.475 118.059 115.700 -0.194 0.000 2.745 169 S HA 0.573 5.040 4.470 -0.005 0.000 0.292 169 S C 0.075 174.597 174.600 -0.131 0.000 1.127 169 S CA -1.122 56.977 58.200 -0.169 0.000 1.007 169 S CB 0.930 64.009 63.200 -0.202 0.000 1.165 169 S HN 0.398 nan 8.310 nan 0.000 0.544 170 K N 0.871 121.197 120.400 -0.122 0.000 2.156 170 K HA 0.613 4.930 4.320 -0.005 0.000 0.254 170 K C -0.835 175.649 176.600 -0.193 0.000 0.950 170 K CA -0.218 55.995 56.287 -0.124 0.000 0.849 170 K CB 1.453 33.894 32.500 -0.097 0.000 1.100 170 K HN 0.557 nan 8.250 nan 0.000 0.434 171 M N 1.511 121.009 119.600 -0.169 0.000 2.484 171 M HA 0.320 4.797 4.480 -0.005 0.000 0.289 171 M C -1.159 175.108 176.300 -0.056 0.000 1.206 171 M CA -0.865 54.337 55.300 -0.163 0.000 0.892 171 M CB 2.094 34.646 32.600 -0.080 0.000 1.712 171 M HN 0.420 nan 8.290 nan 0.000 0.462 172 Y N 0.519 120.970 120.300 0.252 0.000 2.377 172 Y HA 0.213 4.760 4.550 -0.006 0.000 0.330 172 Y C 0.720 176.749 175.900 0.215 0.000 1.108 172 Y CA -0.187 58.087 58.100 0.289 0.000 1.308 172 Y CB 0.720 39.452 38.460 0.452 0.000 1.216 172 Y HN 0.520 nan 8.280 nan 0.000 0.518 173 S N 4.127 120.063 115.700 0.393 0.000 2.592 173 S HA 0.408 4.875 4.470 -0.005 0.000 0.271 173 S C -0.148 174.592 174.600 0.232 0.000 1.326 173 S CA -0.830 57.516 58.200 0.244 0.000 1.024 173 S CB 0.848 64.156 63.200 0.180 0.000 0.921 173 S HN 0.530 nan 8.310 nan 0.000 0.527 174 R N 1.444 122.016 120.500 0.119 0.000 2.502 174 R HA 0.365 4.702 4.340 -0.005 0.000 0.298 174 R C -1.615 174.653 176.300 -0.053 0.000 1.018 174 R CA -0.695 55.404 56.100 -0.001 0.000 0.899 174 R CB 1.122 31.296 30.300 -0.210 0.000 1.181 174 R HN 0.493 nan 8.270 nan 0.000 0.444 175 L N 2.788 123.947 121.223 -0.106 0.000 2.395 175 L HA 0.393 4.730 4.340 -0.005 0.000 0.269 175 L C -0.559 176.183 176.870 -0.214 0.000 1.133 175 L CA 0.341 55.072 54.840 -0.183 0.000 0.812 175 L CB 1.202 43.143 42.059 -0.196 0.000 1.125 175 L HN 0.659 nan 8.230 nan 0.000 0.452 176 E N 2.682 122.733 120.200 -0.248 0.000 2.321 176 E HA 0.517 4.864 4.350 -0.005 0.000 0.281 176 E C -1.903 174.487 176.600 -0.350 0.000 0.910 176 E CA -0.448 55.842 56.400 -0.183 0.000 0.770 176 E CB 1.262 31.033 29.700 0.119 0.000 1.225 176 E HN 0.684 nan 8.360 nan 0.000 0.417 177 c N 3.517 121.839 118.600 -0.463 0.000 2.712 177 c HA 0.601 5.168 4.570 -0.005 0.000 0.308 177 c C -1.118 172.720 174.090 -0.421 0.000 1.201 177 c CA -0.994 54.905 56.329 -0.718 0.000 1.554 177 c CB 1.709 43.227 42.510 -1.653 0.000 2.117 177 c HN 0.667 nan 8.230 nan 0.000 0.480 178 Q N 1.287 120.959 119.800 -0.212 0.000 2.256 178 Q HA 0.256 4.593 4.340 -0.005 0.000 0.257 178 Q C -0.036 176.147 176.000 0.305 0.000 0.936 178 Q CA -0.183 55.657 55.803 0.062 0.000 0.903 178 Q CB 1.211 29.975 28.738 0.043 0.000 1.263 178 Q HN 0.677 nan 8.270 nan 0.000 0.440 179 D N 1.141 121.761 120.400 0.367 0.000 2.183 179 D HA -0.149 4.488 4.640 -0.005 0.000 0.203 179 D C 0.526 176.927 176.300 0.169 0.000 0.969 179 D CA 0.981 55.165 54.000 0.307 0.000 0.842 179 D CB 0.299 41.198 40.800 0.165 0.000 0.957 179 D HN 0.455 nan 8.370 nan 0.000 0.484 180 D N -0.055 120.421 120.400 0.127 0.000 2.120 180 D HA -0.156 4.480 4.640 -0.005 0.000 0.191 180 D C 1.904 178.259 176.300 0.092 0.000 0.994 180 D CA 1.692 55.742 54.000 0.084 0.000 0.838 180 D CB -0.634 40.205 40.800 0.065 0.000 0.976 180 D HN 0.218 nan 8.370 nan 0.000 0.447 181 T N -1.180 113.436 114.554 0.102 0.000 3.040 181 T HA 0.040 4.386 4.350 -0.005 0.000 0.266 181 T C -0.614 174.152 174.700 0.111 0.000 1.005 181 T CA 0.004 62.155 62.100 0.085 0.000 0.906 181 T CB -0.041 68.860 68.868 0.054 0.000 1.082 181 T HN -0.111 nan 8.240 nan 0.000 0.531 182 D N 2.056 122.567 120.400 0.185 0.000 2.737 182 D HA -0.116 4.520 4.640 -0.005 0.000 0.233 182 D C -0.097 176.234 176.300 0.050 0.000 1.155 182 D CA 0.900 55.053 54.000 0.254 0.000 0.667 182 D CB -1.057 39.951 40.800 0.347 0.000 1.060 182 D HN 0.656 nan 8.370 nan 0.000 0.427 183 E N -0.503 119.680 120.200 -0.028 0.000 2.231 183 E HA 0.518 4.864 4.350 -0.005 0.000 0.277 183 E C -0.187 176.260 176.600 -0.254 0.000 0.999 183 E CA -0.544 55.806 56.400 -0.083 0.000 0.827 183 E CB 1.380 31.064 29.700 -0.026 0.000 1.101 183 E HN 0.163 nan 8.360 nan 0.000 0.393 184 c N 1.669 120.042 118.600 -0.379 0.000 2.667 184 c HA 0.500 5.066 4.570 -0.005 0.000 0.323 184 c C -0.435 173.344 174.090 -0.519 0.000 1.214 184 c CA -0.714 55.231 56.329 -0.639 0.000 1.721 184 c CB 1.305 43.131 42.510 -1.140 0.000 2.275 184 c HN 0.730 nan 8.230 nan 0.000 0.491 185 Q N 0.347 119.849 119.800 -0.497 0.000 2.379 185 Q HA 0.573 4.910 4.340 -0.005 0.000 0.278 185 Q C -1.630 174.082 176.000 -0.479 0.000 1.068 185 Q CA -0.590 54.949 55.803 -0.441 0.000 0.816 185 Q CB 2.444 30.853 28.738 -0.547 0.000 1.387 185 Q HN 0.545 nan 8.270 nan 0.000 0.413 186 V N 2.445 122.159 119.914 -0.333 0.000 2.364 186 V HA 0.306 4.423 4.120 -0.005 0.000 0.272 186 V C -0.942 174.993 176.094 -0.265 0.000 1.036 186 V CA -0.483 61.686 62.300 -0.217 0.000 0.880 186 V CB -0.196 31.601 31.823 -0.044 0.000 0.991 186 V HN 0.607 nan 8.190 nan 0.000 0.460 187 Y N 4.444 124.742 120.300 -0.004 0.000 2.310 187 Y HA 0.575 5.122 4.550 -0.005 0.000 0.326 187 Y C 0.154 176.079 175.900 0.042 0.000 1.151 187 Y CA -0.650 57.469 58.100 0.032 0.000 1.195 187 Y CB 1.495 40.002 38.460 0.078 0.000 1.210 187 Y HN 0.450 nan 8.280 nan 0.000 0.483 188 I N 4.105 124.811 120.570 0.227 0.000 2.336 188 I HA 0.201 4.367 4.170 -0.005 0.000 0.292 188 I C -0.865 175.357 176.117 0.175 0.000 0.991 188 I CA -0.221 61.182 61.300 0.172 0.000 1.227 188 I CB 0.704 38.778 38.000 0.124 0.000 1.366 188 I HN 0.322 nan 8.210 nan 0.000 0.466 189 L N 5.888 127.203 121.223 0.152 0.000 2.334 189 L HA 0.445 4.782 4.340 -0.005 0.000 0.275 189 L C 0.075 177.087 176.870 0.237 0.000 1.036 189 L CA -0.554 54.319 54.840 0.054 0.000 0.807 189 L CB 1.041 42.949 42.059 -0.251 0.000 1.231 189 L HN 0.657 nan 8.230 nan 0.000 0.438 190 D N 1.026 121.471 120.400 0.076 0.000 2.447 190 D HA 0.264 4.901 4.640 -0.005 0.000 0.265 190 D C 0.902 176.933 176.300 -0.449 0.000 1.250 190 D CA -0.021 53.863 54.000 -0.193 0.000 1.046 190 D CB 0.429 40.967 40.800 -0.438 0.000 1.095 190 D HN 0.514 nan 8.370 nan 0.000 0.555 191 A N -0.717 121.487 122.820 -1.027 0.000 2.125 191 A HA -0.132 4.185 4.320 -0.005 0.000 0.219 191 A C 1.587 179.103 177.584 -0.113 0.000 1.156 191 A CA 1.260 53.025 52.037 -0.453 0.000 0.671 191 A CB -0.658 18.050 19.000 -0.487 0.000 0.794 191 A HN 0.563 nan 8.150 nan 0.000 0.459 192 E N -2.084 118.012 120.200 -0.172 0.000 2.481 192 E HA 0.345 4.691 4.350 -0.005 0.000 0.198 192 E C 1.087 177.693 176.600 0.010 0.000 1.027 192 E CA 0.679 57.057 56.400 -0.037 0.000 0.900 192 E CB 0.423 30.070 29.700 -0.087 0.000 0.993 192 E HN 0.652 nan 8.360 nan 0.000 0.482 193 G N 0.810 109.517 108.800 -0.156 0.000 2.159 193 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.227 193 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.227 193 G C -0.239 174.441 174.900 -0.367 0.000 0.986 193 G CA -0.249 44.566 45.100 -0.476 0.000 0.651 193 G HN 0.279 nan 8.290 nan 0.000 0.523 194 N N 2.057 120.613 118.700 -0.239 0.000 2.499 194 N HA 0.545 5.282 4.740 -0.005 0.000 0.281 194 N C -2.579 172.845 175.510 -0.143 0.000 1.098 194 N CA -1.236 51.693 53.050 -0.201 0.000 0.979 194 N CB 1.350 39.744 38.487 -0.155 0.000 1.121 194 N HN 0.096 nan 8.380 nan 0.000 0.466 195 P HA 0.148 nan 4.420 nan 0.000 0.272 195 P C -0.737 176.575 177.300 0.019 0.000 1.223 195 P CA -0.090 62.992 63.100 -0.031 0.000 0.784 195 P CB 0.506 32.118 31.700 -0.147 0.000 0.923 196 I N -1.751 118.881 120.570 0.104 0.000 2.608 196 I HA 0.536 4.703 4.170 -0.005 0.000 0.295 196 I C -0.116 176.068 176.117 0.112 0.000 1.049 196 I CA -1.215 60.153 61.300 0.112 0.000 1.063 196 I CB 1.965 40.073 38.000 0.180 0.000 1.248 196 I HN -0.039 nan 8.210 nan 0.000 0.424 197 N N 4.286 123.036 118.700 0.083 0.000 2.671 197 N HA 0.246 4.983 4.740 -0.005 0.000 0.274 197 N C -1.215 174.320 175.510 0.043 0.000 1.188 197 N CA 0.071 53.161 53.050 0.067 0.000 1.065 197 N CB 0.132 38.649 38.487 0.049 0.000 1.415 197 N HN 0.513 nan 8.380 nan 0.000 0.511 198 V N 2.354 122.296 119.914 0.046 0.000 2.378 198 V HA 0.463 4.580 4.120 -0.005 0.000 0.288 198 V C 0.468 176.566 176.094 0.006 0.000 1.016 198 V CA -0.658 61.650 62.300 0.013 0.000 0.840 198 V CB 1.227 33.058 31.823 0.013 0.000 0.994 198 V HN 0.636 nan 8.190 nan 0.000 0.431 199 T N 1.332 115.878 114.554 -0.012 0.000 2.883 199 T HA 0.562 4.909 4.350 -0.005 0.000 0.284 199 T C 0.753 175.439 174.700 -0.023 0.000 1.041 199 T CA -0.505 61.588 62.100 -0.012 0.000 1.007 199 T CB 1.768 70.631 68.868 -0.009 0.000 1.220 199 T HN 0.084 nan 8.240 nan 0.000 0.552 200 V N 0.179 120.081 119.914 -0.020 0.000 3.052 200 V HA 0.088 4.205 4.120 -0.005 0.000 0.254 200 V C 1.433 177.512 176.094 -0.025 0.000 1.100 200 V CA 1.015 63.301 62.300 -0.023 0.000 1.112 200 V CB -0.642 31.169 31.823 -0.020 0.000 0.738 200 V HN 0.796 nan 8.190 nan 0.000 0.469 201 D N -0.319 120.067 120.400 -0.023 0.000 2.388 201 D HA 0.111 4.747 4.640 -0.005 0.000 0.208 201 D C 0.691 176.977 176.300 -0.024 0.000 1.035 201 D CA 0.737 54.724 54.000 -0.020 0.000 0.875 201 D CB 0.621 41.412 40.800 -0.014 0.000 0.984 201 D HN 0.403 nan 8.370 nan 0.000 0.508 202 T N 0.510 115.046 114.554 -0.031 0.000 2.848 202 T HA 0.341 4.688 4.350 -0.005 0.000 0.285 202 T C -0.379 174.273 174.700 -0.080 0.000 0.995 202 T CA -0.614 61.461 62.100 -0.041 0.000 0.970 202 T CB 2.951 71.803 68.868 -0.026 0.000 0.976 202 T HN -0.193 nan 8.240 nan 0.000 0.441 203 V N 4.502 124.345 119.914 -0.118 0.000 2.637 203 V HA 0.522 4.639 4.120 -0.005 0.000 0.296 203 V C -0.326 175.533 176.094 -0.392 0.000 1.046 203 V CA -0.445 61.719 62.300 -0.226 0.000 1.066 203 V CB 0.694 32.386 31.823 -0.218 0.000 0.968 203 V HN 0.747 nan 8.190 nan 0.000 0.483 204 L N 7.492 128.510 121.223 -0.341 0.000 2.295 204 L HA 0.562 4.899 4.340 -0.005 0.000 0.285 204 L C -0.298 176.344 176.870 -0.380 0.000 1.035 204 L CA 0.094 54.752 54.840 -0.303 0.000 0.806 204 L CB 1.161 43.161 42.059 -0.098 0.000 1.214 204 L HN 0.737 nan 8.230 nan 0.000 0.426 205 H N 6.195 125.288 119.070 0.038 0.000 2.581 205 H HA 0.521 5.074 4.556 -0.005 0.000 0.308 205 H C -0.653 174.712 175.328 0.061 0.000 1.040 205 H CA -0.510 55.565 56.048 0.046 0.000 1.231 205 H CB 1.044 30.826 29.762 0.034 0.000 1.396 205 H HN 0.562 nan 8.280 nan 0.000 0.467 206 R N 2.489 123.088 120.500 0.164 0.000 2.629 206 R HA 0.093 4.430 4.340 -0.005 0.000 0.266 206 R C -1.163 175.232 176.300 0.159 0.000 1.051 206 R CA -0.451 55.740 56.100 0.152 0.000 0.895 206 R CB 1.390 31.787 30.300 0.162 0.000 1.246 206 R HN 0.630 nan 8.270 nan 0.000 0.459 207 D N 2.296 122.781 120.400 0.143 0.000 2.751 207 D HA -0.181 4.455 4.640 -0.005 0.000 0.233 207 D C 0.523 176.879 176.300 0.093 0.000 1.149 207 D CA 1.932 56.010 54.000 0.130 0.000 0.682 207 D CB -0.915 40.010 40.800 0.210 0.000 1.068 207 D HN 1.052 nan 8.370 nan 0.000 0.429 208 G N -1.761 107.091 108.800 0.086 0.000 2.179 208 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.257 208 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.257 208 G C 0.222 175.186 174.900 0.107 0.000 1.010 208 G CA 0.472 45.614 45.100 0.070 0.000 0.736 208 G HN 0.601 nan 8.290 nan 0.000 0.513 209 V N -0.759 119.243 119.914 0.146 0.000 3.159 209 V HA 0.791 4.908 4.120 -0.005 0.000 0.308 209 V C -0.059 176.149 176.094 0.189 0.000 1.190 209 V CA -0.364 62.052 62.300 0.194 0.000 1.037 209 V CB 2.389 34.319 31.823 0.179 0.000 1.060 209 V HN 0.355 nan 8.190 nan 0.000 0.437 210 S N 3.147 118.958 115.700 0.184 0.000 2.478 210 S HA 0.757 5.224 4.470 -0.005 0.000 0.312 210 S C -0.677 173.936 174.600 0.021 0.000 1.094 210 S CA -0.519 57.739 58.200 0.097 0.000 1.081 210 S CB 1.183 64.452 63.200 0.115 0.000 1.007 210 S HN 0.570 nan 8.310 nan 0.000 0.475 211 M N 3.618 123.181 119.600 -0.062 0.000 2.395 211 M HA 0.621 5.098 4.480 -0.005 0.000 0.307 211 M C -1.146 175.098 176.300 -0.094 0.000 1.091 211 M CA -0.431 54.827 55.300 -0.069 0.000 0.919 211 M CB 2.110 34.664 32.600 -0.078 0.000 1.662 211 M HN 0.580 nan 8.290 nan 0.000 0.440 212 I N 2.380 122.905 120.570 -0.075 0.000 2.918 212 I HA 0.449 4.615 4.170 -0.005 0.000 0.301 212 I C -1.638 174.447 176.117 -0.054 0.000 1.312 212 I CA -0.883 60.376 61.300 -0.068 0.000 1.007 212 I CB 2.234 40.192 38.000 -0.071 0.000 1.281 212 I HN 0.655 nan 8.210 nan 0.000 0.440 213 L N 5.776 126.973 121.223 -0.043 0.000 2.331 213 L HA 0.249 4.585 4.340 -0.005 0.000 0.278 213 L C 1.162 178.014 176.870 -0.030 0.000 1.106 213 L CA 0.022 54.842 54.840 -0.034 0.000 0.824 213 L CB 1.133 43.178 42.059 -0.023 0.000 1.142 213 L HN 0.667 nan 8.230 nan 0.000 0.443 214 K N 2.250 122.633 120.400 -0.028 0.000 2.057 214 K HA -0.090 4.226 4.320 -0.005 0.000 0.206 214 K C 0.610 177.198 176.600 -0.019 0.000 1.050 214 K CA 1.176 57.449 56.287 -0.023 0.000 0.935 214 K CB 0.267 32.754 32.500 -0.022 0.000 0.715 214 K HN 0.617 nan 8.250 nan 0.000 0.439 215 Q N 0.634 120.423 119.800 -0.017 0.000 2.356 215 Q HA 0.159 4.495 4.340 -0.005 0.000 0.270 215 Q C -1.512 174.478 176.000 -0.016 0.000 1.058 215 Q CA -0.901 54.892 55.803 -0.016 0.000 0.802 215 Q CB 1.631 30.362 28.738 -0.012 0.000 1.303 215 Q HN -0.030 nan 8.270 nan 0.000 0.444 216 K N 1.931 122.319 120.400 -0.020 0.000 2.484 216 K HA 0.077 4.394 4.320 -0.005 0.000 0.280 216 K C -0.805 175.785 176.600 -0.017 0.000 1.013 216 K CA 0.215 56.489 56.287 -0.020 0.000 1.029 216 K CB 0.531 33.014 32.500 -0.028 0.000 0.902 216 K HN 0.603 nan 8.250 nan 0.000 0.481 217 S N 2.667 118.364 115.700 -0.006 0.000 2.498 217 S HA -0.003 4.464 4.470 -0.005 0.000 0.281 217 S C -0.014 174.598 174.600 0.019 0.000 1.265 217 S CA -0.089 58.117 58.200 0.011 0.000 1.071 217 S CB 0.797 64.006 63.200 0.016 0.000 0.894 217 S HN 0.619 nan 8.310 nan 0.000 0.491 218 T N 4.311 118.871 114.554 0.010 0.000 2.807 218 T HA 0.688 5.034 4.350 -0.005 0.000 0.279 218 T C -0.447 174.266 174.700 0.022 0.000 0.993 218 T CA -0.886 61.184 62.100 -0.050 0.000 0.970 218 T CB 0.092 68.910 68.868 -0.083 0.000 0.950 218 T HN 0.414 nan 8.240 nan 0.000 0.441 219 F N 1.635 121.549 119.950 -0.061 0.000 2.671 219 F HA 0.934 5.457 4.527 -0.006 0.000 0.373 219 F C -0.035 175.734 175.800 -0.051 0.000 1.122 219 F CA -1.032 56.928 58.000 -0.067 0.000 1.082 219 F CB 1.355 40.299 39.000 -0.093 0.000 1.399 219 F HN 0.565 nan 8.300 nan 0.000 0.509 220 T N -0.267 114.421 114.554 0.223 0.000 2.957 220 T HA 0.511 4.858 4.350 -0.005 0.000 0.336 220 T C -1.221 173.580 174.700 0.168 0.000 1.462 220 T CA -0.257 61.901 62.100 0.098 0.000 1.073 220 T CB 1.152 70.034 68.868 0.022 0.000 1.319 220 T HN 1.204 nan 8.240 nan 0.000 0.485 221 T N 1.270 115.903 114.554 0.131 0.000 2.940 221 T HA 0.823 5.170 4.350 -0.005 0.000 0.288 221 T C -0.405 174.346 174.700 0.084 0.000 1.033 221 T CA -0.960 61.216 62.100 0.128 0.000 1.033 221 T CB 1.667 70.626 68.868 0.152 0.000 1.079 221 T HN 0.811 nan 8.240 nan 0.000 0.496 222 R N 1.271 121.821 120.500 0.083 0.000 2.548 222 R HA 0.336 4.673 4.340 -0.005 0.000 0.280 222 R C -1.319 175.019 176.300 0.063 0.000 1.061 222 R CA -0.633 55.505 56.100 0.062 0.000 0.915 222 R CB 1.506 31.837 30.300 0.052 0.000 1.210 222 R HN 0.629 nan 8.270 nan 0.000 0.442 223 Q N 5.071 124.901 119.800 0.051 0.000 2.256 223 Q HA 0.463 4.800 4.340 -0.005 0.000 0.257 223 Q C -0.064 175.957 176.000 0.035 0.000 0.936 223 Q CA -0.569 55.259 55.803 0.043 0.000 0.903 223 Q CB 2.092 30.852 28.738 0.037 0.000 1.263 223 Q HN 0.695 nan 8.270 nan 0.000 0.440 224 I N -2.286 118.302 120.570 0.031 0.000 3.074 224 I HA 0.587 4.754 4.170 -0.005 0.000 0.310 224 I C -0.906 175.227 176.117 0.026 0.000 1.153 224 I CA -1.264 60.055 61.300 0.032 0.000 0.993 224 I CB 2.400 40.424 38.000 0.040 0.000 1.237 224 I HN 0.185 nan 8.210 nan 0.000 0.443 225 K N 2.806 123.223 120.400 0.029 0.000 2.274 225 K HA 0.822 5.139 4.320 -0.005 0.000 0.262 225 K C -0.934 175.690 176.600 0.040 0.000 0.961 225 K CA -0.627 55.675 56.287 0.026 0.000 0.833 225 K CB 2.092 34.604 32.500 0.020 0.000 1.102 225 K HN 0.812 nan 8.250 nan 0.000 0.436 226 A N 1.616 124.461 122.820 0.042 0.000 2.469 226 A HA 0.778 5.094 4.320 -0.005 0.000 0.299 226 A C -1.142 176.481 177.584 0.066 0.000 1.098 226 A CA -0.829 51.250 52.037 0.069 0.000 0.737 226 A CB 1.547 20.598 19.000 0.084 0.000 1.312 226 A HN 0.711 nan 8.150 nan 0.000 0.414 227 A N 0.282 123.167 122.820 0.108 0.000 2.354 227 A HA 0.534 4.851 4.320 -0.005 0.000 0.281 227 A C -0.176 177.471 177.584 0.106 0.000 1.174 227 A CA -0.126 51.964 52.037 0.088 0.000 0.828 227 A CB -0.656 18.467 19.000 0.204 0.000 1.099 227 A HN 0.989 nan 8.150 nan 0.000 0.516 228 c N 2.823 121.417 118.600 -0.010 0.000 2.455 228 c HA 0.575 5.142 4.570 -0.005 0.000 0.320 228 c C -0.138 173.909 174.090 -0.072 0.000 1.226 228 c CA -0.614 55.732 56.329 0.027 0.000 1.569 228 c CB 0.881 43.404 42.510 0.021 0.000 2.200 228 c HN 0.882 nan 8.230 nan 0.000 0.491 229 L N 4.026 125.284 121.223 0.058 0.000 2.265 229 L HA 0.690 5.027 4.340 -0.005 0.000 0.288 229 L C -0.889 176.018 176.870 0.061 0.000 1.058 229 L CA 0.233 55.103 54.840 0.050 0.000 0.809 229 L CB 0.291 42.524 42.059 0.290 0.000 1.179 229 L HN 0.525 nan 8.230 nan 0.000 0.429 230 L N 6.380 127.605 121.223 0.003 0.000 2.334 230 L HA 0.605 4.942 4.340 -0.005 0.000 0.276 230 L C -0.578 176.301 176.870 0.015 0.000 1.014 230 L CA -0.055 54.782 54.840 -0.006 0.000 0.815 230 L CB 1.784 43.824 42.059 -0.032 0.000 1.268 230 L HN 0.503 nan 8.230 nan 0.000 0.428 231 I N 2.242 122.817 120.570 0.008 0.000 2.499 231 I HA 0.380 4.547 4.170 -0.005 0.000 0.288 231 I C -0.447 175.675 176.117 0.007 0.000 1.048 231 I CA -0.477 60.837 61.300 0.023 0.000 1.062 231 I CB 1.718 39.746 38.000 0.047 0.000 1.238 231 I HN 0.451 nan 8.210 nan 0.000 0.426 232 K N 4.520 124.926 120.400 0.011 0.000 2.762 232 K HA 0.215 4.532 4.320 -0.005 0.000 0.180 232 K C -0.709 175.897 176.600 0.010 0.000 1.067 232 K CA -0.313 55.976 56.287 0.005 0.000 0.973 232 K CB 0.437 32.936 32.500 -0.001 0.000 1.290 232 K HN 0.590 nan 8.250 nan 0.000 0.604 233 D N -0.532 119.876 120.400 0.014 0.000 2.501 233 D HA -0.025 4.612 4.640 -0.005 0.000 0.226 233 D C -0.320 175.988 176.300 0.014 0.000 1.198 233 D CA -0.357 53.653 54.000 0.018 0.000 0.830 233 D CB 0.253 41.069 40.800 0.027 0.000 1.014 233 D HN 0.106 nan 8.370 nan 0.000 0.496 234 D N 1.050 121.455 120.400 0.009 0.000 2.380 234 D HA 0.120 4.756 4.640 -0.005 0.000 0.230 234 D C 0.974 177.277 176.300 0.006 0.000 1.154 234 D CA -0.293 53.711 54.000 0.007 0.000 0.859 234 D CB 1.112 41.915 40.800 0.004 0.000 1.045 234 D HN -0.096 nan 8.370 nan 0.000 0.495 235 K N 2.361 122.765 120.400 0.007 0.000 2.152 235 K HA -0.131 4.185 4.320 -0.005 0.000 0.206 235 K C 1.258 177.861 176.600 0.004 0.000 1.048 235 K CA 0.914 57.204 56.287 0.007 0.000 0.933 235 K CB 0.115 32.620 32.500 0.008 0.000 0.721 235 K HN 0.401 nan 8.250 nan 0.000 0.447 236 N N 0.912 119.615 118.700 0.004 0.000 2.216 236 N HA -0.077 4.660 4.740 -0.005 0.000 0.183 236 N C 0.143 175.654 175.510 0.001 0.000 1.017 236 N CA 0.884 53.936 53.050 0.002 0.000 0.861 236 N CB -0.050 38.438 38.487 0.002 0.000 0.986 236 N HN 0.244 nan 8.380 nan 0.000 0.428 237 N N 1.314 120.014 118.700 0.001 0.000 2.976 237 N HA 0.205 4.942 4.740 -0.005 0.000 0.255 237 N C -2.340 173.169 175.510 -0.001 0.000 1.312 237 N CA -1.027 52.022 53.050 -0.001 0.000 0.897 237 N CB 1.748 40.233 38.487 -0.003 0.000 1.184 237 N HN 0.040 nan 8.380 nan 0.000 0.497 238 P HA -0.007 nan 4.420 nan 0.000 0.244 238 P C 0.675 177.973 177.300 -0.003 0.000 1.211 238 P CA 0.982 64.082 63.100 -0.001 0.000 0.760 238 P CB 0.459 32.159 31.700 0.000 0.000 0.961 239 E N -1.828 118.368 120.200 -0.006 0.000 2.453 239 E HA 0.083 4.430 4.350 -0.005 0.000 0.211 239 E C 0.545 177.138 176.600 -0.011 0.000 0.897 239 E CA 0.204 56.598 56.400 -0.009 0.000 1.063 239 E CB -0.124 29.570 29.700 -0.009 0.000 1.080 239 E HN 0.039 nan 8.360 nan 0.000 0.512 240 S N 1.066 116.760 115.700 -0.009 0.000 2.549 240 S HA 0.090 4.557 4.470 -0.005 0.000 0.286 240 S C 0.255 174.848 174.600 -0.013 0.000 1.314 240 S CA -0.258 57.936 58.200 -0.011 0.000 1.062 240 S CB 0.440 63.635 63.200 -0.008 0.000 0.865 240 S HN -0.111 nan 8.310 nan 0.000 0.498 241 V N 6.513 126.416 119.914 -0.018 0.000 2.304 241 V HA 0.169 4.285 4.120 -0.005 0.000 0.262 241 V C 1.635 177.714 176.094 -0.026 0.000 1.061 241 V CA 0.131 62.417 62.300 -0.023 0.000 0.872 241 V CB -0.099 31.706 31.823 -0.030 0.000 1.077 241 V HN 1.129 nan 8.190 nan 0.000 0.480 242 T N 2.203 116.746 114.554 -0.019 0.000 2.904 242 T HA 0.056 4.402 4.350 -0.005 0.000 0.267 242 T C 0.852 175.531 174.700 -0.036 0.000 1.059 242 T CA 0.731 62.821 62.100 -0.017 0.000 1.137 242 T CB 0.226 69.092 68.868 -0.002 0.000 0.879 242 T HN 0.508 nan 8.240 nan 0.000 0.467 243 R N 0.236 120.700 120.500 -0.059 0.000 2.584 243 R HA 0.585 4.922 4.340 -0.005 0.000 0.276 243 R C -1.652 174.532 176.300 -0.192 0.000 1.046 243 R CA -0.566 55.449 56.100 -0.142 0.000 0.906 243 R CB 2.319 32.526 30.300 -0.155 0.000 1.215 243 R HN 0.305 nan 8.270 nan 0.000 0.449 244 E N 1.947 121.991 120.200 -0.260 0.000 2.246 244 E HA 0.276 4.622 4.350 -0.005 0.000 0.266 244 E C -1.316 175.125 176.600 -0.265 0.000 0.880 244 E CA -0.676 55.607 56.400 -0.194 0.000 0.762 244 E CB 1.132 30.783 29.700 -0.081 0.000 1.180 244 E HN 0.503 nan 8.360 nan 0.000 0.416 245 H N 2.517 121.639 119.070 0.086 0.000 2.481 245 H HA 0.411 4.964 4.556 -0.006 0.000 0.333 245 H C -0.768 174.647 175.328 0.144 0.000 1.066 245 H CA -0.553 55.565 56.048 0.117 0.000 1.209 245 H CB 1.126 30.963 29.762 0.125 0.000 1.445 245 H HN 0.423 nan 8.280 nan 0.000 0.488 246 c N 3.925 122.688 118.600 0.272 0.000 2.563 246 c HA 0.340 4.906 4.570 -0.005 0.000 0.314 246 c C 0.539 174.790 174.090 0.267 0.000 1.199 246 c CA -0.886 55.585 56.329 0.236 0.000 1.564 246 c CB 1.151 43.762 42.510 0.167 0.000 2.173 246 c HN 0.661 nan 8.230 nan 0.000 0.485 247 L N 3.530 124.904 121.223 0.251 0.000 2.325 247 L HA 0.349 4.686 4.340 -0.005 0.000 0.284 247 L C -0.631 176.363 176.870 0.208 0.000 1.089 247 L CA 0.185 55.159 54.840 0.223 0.000 0.836 247 L CB 0.154 42.346 42.059 0.222 0.000 1.184 247 L HN 0.556 nan 8.230 nan 0.000 0.444 248 I N 3.828 124.553 120.570 0.258 0.000 2.359 248 I HA 0.170 4.336 4.170 -0.005 0.000 0.284 248 I C -0.272 175.957 176.117 0.187 0.000 1.018 248 I CA -0.243 61.181 61.300 0.208 0.000 1.173 248 I CB 1.028 39.139 38.000 0.185 0.000 1.326 248 I HN 0.501 nan 8.210 nan 0.000 0.462 249 D N 5.446 125.922 120.400 0.127 0.000 2.803 249 D HA -0.265 4.371 4.640 -0.005 0.000 0.233 249 D C 0.115 176.468 176.300 0.089 0.000 1.182 249 D CA 0.769 54.828 54.000 0.098 0.000 0.726 249 D CB -0.999 39.856 40.800 0.091 0.000 0.987 249 D HN 0.889 nan 8.370 nan 0.000 0.412 250 N N -0.438 118.307 118.700 0.076 0.000 2.721 250 N HA -0.238 4.499 4.740 -0.005 0.000 0.249 250 N C -0.820 174.706 175.510 0.026 0.000 1.072 250 N CA 1.311 54.384 53.050 0.039 0.000 0.710 250 N CB -0.236 38.262 38.487 0.018 0.000 0.993 250 N HN 0.485 nan 8.380 nan 0.000 0.547 251 D N -0.310 120.127 120.400 0.062 0.000 2.964 251 D HA 0.473 5.110 4.640 -0.005 0.000 0.234 251 D C -1.229 175.048 176.300 -0.038 0.000 1.223 251 D CA -0.603 53.396 54.000 -0.001 0.000 0.889 251 D CB 1.148 41.986 40.800 0.063 0.000 1.609 251 D HN 0.060 nan 8.370 nan 0.000 0.523 252 I N 3.575 124.021 120.570 -0.208 0.000 2.396 252 I HA 0.400 4.567 4.170 -0.005 0.000 0.292 252 I C -1.160 174.727 176.117 -0.383 0.000 0.999 252 I CA -0.051 61.165 61.300 -0.139 0.000 1.310 252 I CB 0.427 38.378 38.000 -0.082 0.000 1.404 252 I HN 0.305 nan 8.210 nan 0.000 0.496 253 Y N 3.855 124.234 120.300 0.132 0.000 2.524 253 Y HA 0.321 4.868 4.550 -0.006 0.000 0.347 253 Y C -0.580 175.411 175.900 0.151 0.000 1.005 253 Y CA -1.111 57.066 58.100 0.128 0.000 1.025 253 Y CB 1.523 40.042 38.460 0.099 0.000 1.275 253 Y HN 0.504 nan 8.280 nan 0.000 0.460 254 D N 2.696 123.265 120.400 0.282 0.000 2.316 254 D HA 0.379 5.016 4.640 -0.005 0.000 0.245 254 D C -0.487 175.875 176.300 0.104 0.000 1.171 254 D CA 0.160 54.247 54.000 0.146 0.000 0.856 254 D CB 0.515 41.378 40.800 0.104 0.000 1.090 254 D HN 0.556 nan 8.370 nan 0.000 0.476 255 L N 3.434 124.682 121.223 0.042 0.000 3.288 255 L HA 0.144 4.481 4.340 -0.005 0.000 0.293 255 L C 1.645 178.498 176.870 -0.029 0.000 1.294 255 L CA -0.254 54.594 54.840 0.014 0.000 1.006 255 L CB 0.238 42.307 42.059 0.017 0.000 1.407 255 L HN 0.406 nan 8.230 nan 0.000 0.592 256 S N -0.474 115.197 115.700 -0.050 0.000 2.354 256 S HA -0.166 4.301 4.470 -0.005 0.000 0.219 256 S C 0.975 175.550 174.600 -0.041 0.000 1.035 256 S CA 0.874 59.038 58.200 -0.059 0.000 1.037 256 S CB -0.360 62.796 63.200 -0.073 0.000 0.956 256 S HN 0.356 nan 8.310 nan 0.000 0.428 257 K N 3.367 123.751 120.400 -0.027 0.000 2.484 257 K HA 0.047 4.364 4.320 -0.005 0.000 0.280 257 K C 0.591 177.167 176.600 -0.041 0.000 1.013 257 K CA 0.303 56.576 56.287 -0.023 0.000 1.029 257 K CB 0.094 32.592 32.500 -0.004 0.000 0.902 257 K HN 0.513 nan 8.250 nan 0.000 0.481 258 N N 1.666 120.332 118.700 -0.056 0.000 2.322 258 N HA -0.056 4.681 4.740 -0.005 0.000 0.216 258 N C -0.077 175.359 175.510 -0.123 0.000 1.144 258 N CA -0.215 52.777 53.050 -0.097 0.000 0.830 258 N CB 0.029 38.459 38.487 -0.096 0.000 1.034 258 N HN 0.541 nan 8.380 nan 0.000 0.484 259 T N -2.795 111.717 114.554 -0.070 0.000 2.788 259 T HA 0.199 4.545 4.350 -0.005 0.000 0.287 259 T C 0.011 174.679 174.700 -0.054 0.000 1.007 259 T CA -0.675 61.400 62.100 -0.041 0.000 1.005 259 T CB 0.672 69.562 68.868 0.037 0.000 1.012 259 T HN 0.210 nan 8.240 nan 0.000 0.530 260 W N 1.759 123.054 121.300 -0.008 0.000 2.223 260 W HA 0.248 4.904 4.660 -0.006 0.000 0.334 260 W C 0.870 177.380 176.519 -0.014 0.000 1.334 260 W CA -0.113 57.221 57.345 -0.017 0.000 1.246 260 W CB 0.279 29.725 29.460 -0.024 0.000 1.184 260 W HN 0.646 nan 8.180 nan 0.000 0.563 261 N N 4.078 122.951 118.700 0.289 0.000 2.469 261 N HA 0.349 5.085 4.740 -0.005 0.000 0.253 261 N C -1.813 173.787 175.510 0.150 0.000 0.970 261 N CA -0.410 52.741 53.050 0.168 0.000 0.940 261 N CB 0.522 39.072 38.487 0.105 0.000 1.128 261 N HN 0.268 nan 8.380 nan 0.000 0.503 262 c N 3.778 122.430 118.600 0.087 0.000 2.441 262 c HA 0.616 5.183 4.570 -0.005 0.000 0.318 262 c C -0.590 173.475 174.090 -0.042 0.000 1.222 262 c CA -0.913 55.420 56.329 0.007 0.000 1.474 262 c CB 1.001 43.482 42.510 -0.049 0.000 2.125 262 c HN 0.512 nan 8.230 nan 0.000 0.479 263 K N 2.716 123.083 120.400 -0.055 0.000 2.501 263 K HA 0.579 4.896 4.320 -0.005 0.000 0.252 263 K C -0.035 176.527 176.600 -0.063 0.000 0.934 263 K CA -0.454 55.740 56.287 -0.154 0.000 0.797 263 K CB 1.770 34.230 32.500 -0.068 0.000 1.270 263 K HN 0.607 nan 8.250 nan 0.000 0.431 264 F N 0.528 120.438 119.950 -0.067 0.000 2.636 264 F HA -0.504 4.020 4.527 -0.006 0.000 0.222 264 F C 1.600 177.403 175.800 0.004 0.000 1.471 264 F CA 2.159 60.157 58.000 -0.005 0.000 1.965 264 F CB -1.095 37.812 39.000 -0.155 0.000 0.463 264 F HN 0.778 nan 8.300 nan 0.000 0.244 265 N N 1.488 120.345 118.700 0.262 0.000 2.230 265 N HA 0.160 4.897 4.740 -0.005 0.000 0.202 265 N C -0.050 175.449 175.510 -0.019 0.000 1.119 265 N CA 0.280 53.373 53.050 0.071 0.000 0.851 265 N CB 0.504 38.975 38.487 -0.027 0.000 0.990 265 N HN 0.621 nan 8.380 nan 0.000 0.497 266 R N -0.379 120.130 120.500 0.015 0.000 2.744 266 R HA 0.602 4.939 4.340 -0.005 0.000 0.279 266 R C -1.595 174.684 176.300 -0.035 0.000 0.977 266 R CA -0.486 55.602 56.100 -0.020 0.000 0.906 266 R CB 1.839 32.147 30.300 0.013 0.000 1.197 266 R HN 0.079 nan 8.270 nan 0.000 0.463 267 c N 4.305 122.876 118.600 -0.048 0.000 2.498 267 c HA 0.656 5.223 4.570 -0.005 0.000 0.316 267 c C -0.700 173.513 174.090 0.206 0.000 1.209 267 c CA -0.651 55.690 56.329 0.019 0.000 1.518 267 c CB 0.913 43.291 42.510 -0.220 0.000 2.147 267 c HN 0.699 nan 8.230 nan 0.000 0.483 268 I N 2.547 123.291 120.570 0.289 0.000 2.647 268 I HA 0.627 4.793 4.170 -0.005 0.000 0.295 268 I C -0.456 175.730 176.117 0.116 0.000 1.078 268 I CA -0.475 60.946 61.300 0.202 0.000 1.048 268 I CB 1.782 39.760 38.000 -0.037 0.000 1.239 268 I HN 0.521 nan 8.210 nan 0.000 0.421 269 K N 4.492 124.784 120.400 -0.181 0.000 2.543 269 K HA 0.485 4.802 4.320 -0.005 0.000 0.255 269 K C -1.083 175.319 176.600 -0.329 0.000 0.934 269 K CA -0.849 55.145 56.287 -0.488 0.000 0.810 269 K CB 2.081 33.758 32.500 -1.373 0.000 1.315 269 K HN 0.538 nan 8.250 nan 0.000 0.433 270 R N 3.231 123.587 120.500 -0.240 0.000 2.421 270 R HA -0.003 4.334 4.340 -0.005 0.000 0.305 270 R C 0.312 176.487 176.300 -0.208 0.000 1.039 270 R CA 0.129 56.128 56.100 -0.168 0.000 1.003 270 R CB 0.609 30.839 30.300 -0.117 0.000 0.959 270 R HN 0.566 nan 8.270 nan 0.000 0.427 289 A N 1.295 123.882 122.820 -0.390 0.000 2.284 289 A HA 0.846 5.163 4.320 -0.005 0.000 0.317 289 A C 0.014 177.312 177.584 -0.476 0.000 1.120 289 A CA -0.618 51.215 52.037 -0.340 0.000 0.900 289 A CB 0.979 19.832 19.000 -0.246 0.000 1.319 289 A HN 0.900 nan 8.150 nan 0.000 0.494 290 K N 0.939 121.151 120.400 -0.313 0.000 2.402 290 K HA 0.174 4.491 4.320 -0.005 0.000 0.285 290 K C -1.262 175.194 176.600 -0.241 0.000 1.054 290 K CA 0.300 56.432 56.287 -0.259 0.000 1.001 290 K CB -0.129 32.300 32.500 -0.119 0.000 0.946 290 K HN 0.563 nan 8.250 nan 0.000 0.473 291 Y N 2.169 122.387 120.300 -0.136 0.000 2.379 291 Y HA -0.009 4.538 4.550 -0.005 0.000 0.337 291 Y C 1.774 177.821 175.900 0.244 0.000 1.238 291 Y CA 0.199 58.277 58.100 -0.036 0.000 1.405 291 Y CB 1.524 39.896 38.460 -0.146 0.000 1.310 291 Y HN 0.724 nan 8.280 nan 0.000 0.569 292 T N -1.140 113.741 114.554 0.545 0.000 2.993 292 T HA -0.049 4.297 4.350 -0.005 0.000 0.260 292 T C 1.425 176.161 174.700 0.060 0.000 0.939 292 T CA 0.364 62.681 62.100 0.361 0.000 0.886 292 T CB -0.017 68.943 68.868 0.153 0.000 1.209 292 T HN 0.779 nan 8.240 nan 0.000 0.518 293 E N 0.966 121.092 120.200 -0.125 0.000 2.153 293 E HA -0.013 4.334 4.350 -0.005 0.000 0.194 293 E C 1.863 178.007 176.600 -0.759 0.000 0.988 293 E CA 1.489 57.589 56.400 -0.501 0.000 0.811 293 E CB -0.859 28.337 29.700 -0.841 0.000 0.746 293 E HN 0.489 nan 8.360 nan 0.000 0.466 294 G N 1.388 109.153 108.800 -1.725 0.000 3.181 294 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.219 294 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.219 294 G C -0.058 174.293 174.900 -0.913 0.000 1.182 294 G CA -0.348 43.673 45.100 -1.799 0.000 0.791 294 G HN 0.063 nan 8.290 nan 0.000 0.537 295 D N 1.286 121.417 120.400 -0.449 0.000 2.362 295 D HA 0.216 4.853 4.640 -0.005 0.000 0.242 295 D C 0.990 177.233 176.300 -0.095 0.000 1.132 295 D CA 0.329 54.264 54.000 -0.108 0.000 0.907 295 D CB 1.130 41.928 40.800 -0.004 0.000 1.195 295 D HN 0.166 nan 8.370 nan 0.000 0.429 296 T N -1.373 113.164 114.554 -0.029 0.000 2.834 296 T HA 0.507 4.853 4.350 -0.005 0.000 0.298 296 T C 0.213 174.908 174.700 -0.009 0.000 0.966 296 T CA -0.995 61.096 62.100 -0.016 0.000 1.141 296 T CB 0.869 69.741 68.868 0.008 0.000 0.905 296 T HN 0.347 nan 8.240 nan 0.000 0.535 297 A N 3.757 126.574 122.820 -0.005 0.000 2.304 297 A HA 0.652 4.969 4.320 -0.005 0.000 0.271 297 A C 0.938 178.528 177.584 0.010 0.000 1.091 297 A CA -0.645 51.395 52.037 0.006 0.000 0.812 297 A CB 0.140 19.151 19.000 0.017 0.000 1.056 297 A HN 1.165 nan 8.150 nan 0.000 0.489 298 T N -1.110 113.452 114.554 0.013 0.000 2.867 298 T HA 0.343 4.690 4.350 -0.005 0.000 0.282 298 T C 0.913 175.623 174.700 0.018 0.000 1.000 298 T CA -0.570 61.538 62.100 0.013 0.000 1.042 298 T CB 1.489 70.363 68.868 0.010 0.000 0.973 298 T HN 0.713 nan 8.240 nan 0.000 0.465 299 K N 1.864 122.273 120.400 0.015 0.000 2.127 299 K HA -0.164 4.153 4.320 -0.005 0.000 0.208 299 K C 2.205 178.820 176.600 0.024 0.000 1.047 299 K CA 2.047 58.344 56.287 0.017 0.000 0.927 299 K CB -1.060 31.447 32.500 0.012 0.000 0.716 299 K HN 0.864 nan 8.250 nan 0.000 0.450 300 G N 0.889 109.703 108.800 0.023 0.000 2.418 300 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.217 300 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.217 300 G C 1.013 175.942 174.900 0.048 0.000 1.158 300 G CA 1.069 46.187 45.100 0.029 0.000 0.771 300 G HN 0.370 nan 8.290 nan 0.000 0.545 301 D N 0.210 120.636 120.400 0.043 0.000 2.183 301 D HA -0.010 4.627 4.640 -0.005 0.000 0.203 301 D C 2.495 178.848 176.300 0.089 0.000 0.969 301 D CA -0.076 53.963 54.000 0.064 0.000 0.842 301 D CB -0.102 40.721 40.800 0.040 0.000 0.957 301 D HN 0.098 nan 8.370 nan 0.000 0.484 302 L N 0.487 121.746 121.223 0.060 0.000 2.012 302 L HA -0.118 4.219 4.340 -0.005 0.000 0.210 302 L C 2.313 179.214 176.870 0.052 0.000 1.073 302 L CA 1.391 56.261 54.840 0.050 0.000 0.748 302 L CB -0.691 41.387 42.059 0.032 0.000 0.891 302 L HN 0.124 nan 8.230 nan 0.000 0.431 303 M N -1.958 117.676 119.600 0.056 0.000 2.213 303 M HA -0.227 4.250 4.480 -0.005 0.000 0.263 303 M C 2.209 178.550 176.300 0.068 0.000 1.062 303 M CA 1.311 56.641 55.300 0.051 0.000 1.105 303 M CB -0.664 31.965 32.600 0.048 0.000 1.385 303 M HN 0.319 nan 8.290 nan 0.000 0.417 304 H N 0.997 120.071 119.070 0.007 0.000 2.363 304 H HA -0.077 4.476 4.556 -0.005 0.000 0.301 304 H C 1.964 177.299 175.328 0.012 0.000 1.074 304 H CA 1.332 57.383 56.048 0.005 0.000 1.354 304 H CB 0.270 30.032 29.762 0.000 0.000 1.397 304 H HN 0.223 nan 8.280 nan 0.000 0.516 305 I N 1.380 121.957 120.570 0.011 0.000 2.264 305 I HA -0.256 3.911 4.170 -0.005 0.000 0.248 305 I C 2.604 178.688 176.117 -0.055 0.000 1.111 305 I CA 1.180 62.463 61.300 -0.029 0.000 1.382 305 I CB -1.136 36.883 38.000 0.032 0.000 1.060 305 I HN 0.330 nan 8.210 nan 0.000 0.418 306 Q N 1.594 121.376 119.800 -0.031 0.000 2.084 306 Q HA -0.251 4.085 4.340 -0.005 0.000 0.202 306 Q C 2.046 178.022 176.000 -0.041 0.000 0.978 306 Q CA 2.133 57.922 55.803 -0.024 0.000 0.844 306 Q CB -0.233 28.502 28.738 -0.005 0.000 0.898 306 Q HN 0.481 nan 8.270 nan 0.000 0.426 307 E N 0.532 120.686 120.200 -0.077 0.000 2.110 307 E HA -0.191 4.156 4.350 -0.005 0.000 0.193 307 E C 1.623 178.174 176.600 -0.082 0.000 0.988 307 E CA 1.772 58.124 56.400 -0.080 0.000 0.804 307 E CB -0.256 29.386 29.700 -0.097 0.000 0.745 307 E HN 0.570 nan 8.360 nan 0.000 0.458 308 E N -0.129 119.965 120.200 -0.178 0.000 2.153 308 E HA -0.152 4.195 4.350 -0.005 0.000 0.194 308 E C 1.862 178.492 176.600 0.050 0.000 0.988 308 E CA 0.793 57.147 56.400 -0.077 0.000 0.811 308 E CB -0.122 29.493 29.700 -0.141 0.000 0.746 308 E HN 0.267 nan 8.360 nan 0.000 0.466 309 L N 0.584 121.808 121.223 0.001 0.000 2.023 309 L HA -0.140 4.197 4.340 -0.005 0.000 0.205 309 L C 2.196 179.069 176.870 0.005 0.000 1.073 309 L CA 1.482 56.323 54.840 0.002 0.000 0.745 309 L CB -0.657 41.395 42.059 -0.012 0.000 0.900 309 L HN 0.265 nan 8.230 nan 0.000 0.435 310 M N -1.017 118.589 119.600 0.011 0.000 2.088 310 M HA -0.322 4.155 4.480 -0.005 0.000 0.256 310 M C 2.336 178.657 176.300 0.036 0.000 1.071 310 M CA 1.990 57.299 55.300 0.016 0.000 1.097 310 M CB -1.398 31.215 32.600 0.021 0.000 1.315 310 M HN 0.316 nan 8.290 nan 0.000 0.406 311 Y N 1.518 121.789 120.300 -0.049 0.000 2.128 311 Y HA -0.231 4.316 4.550 -0.005 0.000 0.284 311 Y C 2.267 178.146 175.900 -0.035 0.000 1.154 311 Y CA 1.825 59.900 58.100 -0.041 0.000 1.149 311 Y CB -0.370 38.060 38.460 -0.049 0.000 0.976 311 Y HN 0.231 nan 8.280 nan 0.000 0.505 312 E N 0.419 120.523 120.200 -0.159 0.000 2.077 312 E HA -0.258 4.089 4.350 -0.005 0.000 0.193 312 E C 2.055 178.523 176.600 -0.220 0.000 0.989 312 E CA 1.150 57.402 56.400 -0.246 0.000 0.800 312 E CB -0.626 29.027 29.700 -0.078 0.000 0.746 312 E HN 0.648 nan 8.360 nan 0.000 0.452 313 N N 0.930 119.547 118.700 -0.137 0.000 2.058 313 N HA -0.160 4.577 4.740 -0.005 0.000 0.191 313 N C 1.203 176.637 175.510 -0.126 0.000 1.037 313 N CA 1.220 54.205 53.050 -0.107 0.000 0.848 313 N CB 0.080 38.528 38.487 -0.065 0.000 1.021 313 N HN 0.082 nan 8.380 nan 0.000 0.422 314 D N 0.860 121.178 120.400 -0.137 0.000 2.219 314 D HA -0.122 4.515 4.640 -0.005 0.000 0.205 314 D C 1.936 178.121 176.300 -0.191 0.000 0.970 314 D CA 0.315 54.239 54.000 -0.126 0.000 0.851 314 D CB -0.058 40.695 40.800 -0.078 0.000 0.943 314 D HN 0.267 nan 8.370 nan 0.000 0.488 315 L N 1.019 122.034 121.223 -0.347 0.000 2.109 315 L HA -0.050 4.286 4.340 -0.005 0.000 0.207 315 L C 2.033 178.778 176.870 -0.207 0.000 1.086 315 L CA 0.951 55.569 54.840 -0.370 0.000 0.760 315 L CB -0.454 41.211 42.059 -0.657 0.000 0.910 315 L HN 0.009 nan 8.230 nan 0.000 0.437 316 L N -0.227 120.887 121.223 -0.180 0.000 2.012 316 L HA -0.272 4.065 4.340 -0.005 0.000 0.210 316 L C 2.472 179.288 176.870 -0.090 0.000 1.073 316 L CA 2.100 56.868 54.840 -0.120 0.000 0.748 316 L CB -0.629 41.364 42.059 -0.109 0.000 0.891 316 L HN 0.433 nan 8.230 nan 0.000 0.431 317 K N -0.513 119.837 120.400 -0.085 0.000 2.025 317 K HA -0.233 4.084 4.320 -0.005 0.000 0.207 317 K C 2.253 178.830 176.600 -0.039 0.000 1.049 317 K CA 1.670 57.926 56.287 -0.053 0.000 0.933 317 K CB -0.151 32.322 32.500 -0.045 0.000 0.714 317 K HN 0.269 nan 8.250 nan 0.000 0.438 318 M N 0.885 120.454 119.600 -0.052 0.000 2.065 318 M HA -0.235 4.241 4.480 -0.005 0.000 0.259 318 M C 1.555 177.840 176.300 -0.025 0.000 1.069 318 M CA 1.790 57.069 55.300 -0.035 0.000 1.110 318 M CB -0.266 32.308 32.600 -0.043 0.000 1.328 318 M HN 0.214 nan 8.290 nan 0.000 0.405 319 N N 0.632 119.308 118.700 -0.040 0.000 2.142 319 N HA -0.116 4.620 4.740 -0.005 0.000 0.186 319 N C 1.779 177.279 175.510 -0.017 0.000 1.023 319 N CA 1.304 54.336 53.050 -0.030 0.000 0.852 319 N CB -0.273 38.188 38.487 -0.042 0.000 0.998 319 N HN 0.362 nan 8.380 nan 0.000 0.424 320 I N 2.106 122.660 120.570 -0.026 0.000 2.163 320 I HA -0.210 3.957 4.170 -0.005 0.000 0.243 320 I C 2.067 178.209 176.117 0.041 0.000 1.085 320 I CA 1.397 62.688 61.300 -0.015 0.000 1.347 320 I CB -0.782 37.196 38.000 -0.037 0.000 1.044 320 I HN 0.119 nan 8.210 nan 0.000 0.408 321 E N 0.006 120.236 120.200 0.050 0.000 2.152 321 E HA -0.146 4.201 4.350 -0.005 0.000 0.192 321 E C 2.128 178.774 176.600 0.075 0.000 0.983 321 E CA 0.531 56.988 56.400 0.094 0.000 0.818 321 E CB -0.360 29.370 29.700 0.050 0.000 0.758 321 E HN 0.255 nan 8.360 nan 0.000 0.467 322 L N 0.474 121.721 121.223 0.040 0.000 2.131 322 L HA -0.118 4.219 4.340 -0.005 0.000 0.210 322 L C 2.276 179.185 176.870 0.064 0.000 1.092 322 L CA 1.400 56.260 54.840 0.033 0.000 0.759 322 L CB -0.468 41.595 42.059 0.006 0.000 0.903 322 L HN 0.113 nan 8.230 nan 0.000 0.435 323 M N -1.771 117.871 119.600 0.071 0.000 2.193 323 M HA -0.161 4.315 4.480 -0.005 0.000 0.265 323 M C 2.317 178.717 176.300 0.167 0.000 1.071 323 M CA 1.690 57.047 55.300 0.096 0.000 1.140 323 M CB -0.616 32.014 32.600 0.050 0.000 1.369 323 M HN 0.426 nan 8.290 nan 0.000 0.423 324 H N -0.555 118.531 119.070 0.028 0.000 2.289 324 H HA -0.204 4.349 4.556 -0.005 0.000 0.294 324 H C 1.791 177.136 175.328 0.028 0.000 1.095 324 H CA 1.602 57.662 56.048 0.020 0.000 1.256 324 H CB 0.057 29.821 29.762 0.003 0.000 1.359 324 H HN 0.516 nan 8.280 nan 0.000 0.487 325 A N 0.419 123.299 122.820 0.100 0.000 1.902 325 A HA -0.243 4.074 4.320 -0.005 0.000 0.217 325 A C 2.328 179.952 177.584 0.067 0.000 1.181 325 A CA 1.711 53.748 52.037 0.000 0.000 0.623 325 A CB -1.098 17.895 19.000 -0.010 0.000 0.818 325 A HN 0.703 nan 8.150 nan 0.000 0.443 326 H N -0.466 118.616 119.070 0.019 0.000 2.319 326 H HA -0.102 4.451 4.556 -0.006 0.000 0.299 326 H C 2.057 177.397 175.328 0.019 0.000 1.092 326 H CA 2.034 58.091 56.048 0.015 0.000 1.302 326 H CB -0.072 29.703 29.762 0.020 0.000 1.373 326 H HN 0.457 nan 8.280 nan 0.000 0.497 327 I N 0.981 121.593 120.570 0.069 0.000 2.226 327 I HA -0.290 3.877 4.170 -0.005 0.000 0.245 327 I C 2.165 178.264 176.117 -0.029 0.000 1.100 327 I CA 1.136 62.444 61.300 0.013 0.000 1.374 327 I CB -0.237 37.809 38.000 0.078 0.000 1.057 327 I HN 0.267 nan 8.210 nan 0.000 0.413 328 N N 0.816 119.523 118.700 0.012 0.000 2.104 328 N HA -0.174 4.563 4.740 -0.005 0.000 0.190 328 N C 1.730 177.180 175.510 -0.101 0.000 1.024 328 N CA 1.154 54.186 53.050 -0.030 0.000 0.853 328 N CB -0.201 38.275 38.487 -0.018 0.000 1.008 328 N HN 0.268 nan 8.380 nan 0.000 0.424 329 K N 0.109 120.441 120.400 -0.113 0.000 2.032 329 K HA -0.137 4.179 4.320 -0.005 0.000 0.209 329 K C 1.826 178.325 176.600 -0.167 0.000 1.048 329 K CA 0.857 57.061 56.287 -0.139 0.000 0.927 329 K CB -0.431 31.979 32.500 -0.151 0.000 0.712 329 K HN 0.080 nan 8.250 nan 0.000 0.441 330 L N 2.214 123.313 121.223 -0.207 0.000 2.017 330 L HA -0.189 4.148 4.340 -0.005 0.000 0.208 330 L C 1.990 178.781 176.870 -0.131 0.000 1.073 330 L CA 1.621 56.357 54.840 -0.173 0.000 0.745 330 L CB -0.841 41.110 42.059 -0.180 0.000 0.894 330 L HN 0.201 nan 8.230 nan 0.000 0.432 331 N N -0.003 118.613 118.700 -0.139 0.000 2.094 331 N HA -0.228 4.509 4.740 -0.005 0.000 0.191 331 N C 1.531 176.812 175.510 -0.381 0.000 1.023 331 N CA 1.519 54.460 53.050 -0.181 0.000 0.857 331 N CB -0.232 38.160 38.487 -0.158 0.000 1.013 331 N HN 0.417 nan 8.380 nan 0.000 0.426 332 N N 0.255 118.737 118.700 -0.364 0.000 2.331 332 N HA -0.009 4.728 4.740 -0.005 0.000 0.180 332 N C 1.795 177.219 175.510 -0.144 0.000 1.019 332 N CA 0.470 53.292 53.050 -0.380 0.000 0.881 332 N CB -0.185 38.179 38.487 -0.205 0.000 0.972 332 N HN 0.406 nan 8.380 nan 0.000 0.435 333 M N 0.196 119.734 119.600 -0.103 0.000 2.086 333 M HA -0.084 4.393 4.480 -0.005 0.000 0.261 333 M C 1.972 178.274 176.300 0.004 0.000 1.067 333 M CA 1.001 56.277 55.300 -0.040 0.000 1.116 333 M CB -0.229 32.339 32.600 -0.052 0.000 1.348 333 M HN 0.102 nan 8.290 nan 0.000 0.407 334 L N -0.223 120.999 121.223 -0.001 0.000 2.187 334 L HA -0.254 4.083 4.340 -0.005 0.000 0.213 334 L C 2.047 179.020 176.870 0.172 0.000 1.100 334 L CA 1.940 56.818 54.840 0.064 0.000 0.765 334 L CB -0.850 41.244 42.059 0.059 0.000 0.904 334 L HN 0.460 nan 8.230 nan 0.000 0.437 335 H N -0.679 118.395 119.070 0.007 0.000 2.307 335 H HA -0.147 4.405 4.556 -0.006 0.000 0.303 335 H C 1.743 177.083 175.328 0.021 0.000 1.073 335 H CA 1.083 57.143 56.048 0.020 0.000 1.338 335 H CB 0.313 30.094 29.762 0.032 0.000 1.389 335 H HN 0.337 nan 8.280 nan 0.000 0.503 336 D N 0.951 121.443 120.400 0.153 0.000 2.133 336 D HA -0.159 4.477 4.640 -0.005 0.000 0.195 336 D C 2.275 178.601 176.300 0.043 0.000 0.997 336 D CA 0.423 54.471 54.000 0.080 0.000 0.840 336 D CB -0.294 40.535 40.800 0.049 0.000 0.947 336 D HN 0.176 nan 8.370 nan 0.000 0.452 337 L N 0.614 121.861 121.223 0.039 0.000 1.970 337 L HA -0.176 4.160 4.340 -0.005 0.000 0.212 337 L C 2.449 179.320 176.870 0.002 0.000 1.071 337 L CA 1.353 56.202 54.840 0.015 0.000 0.751 337 L CB -0.964 41.106 42.059 0.018 0.000 0.889 337 L HN 0.114 nan 8.230 nan 0.000 0.432 338 I N -0.302 120.279 120.570 0.017 0.000 2.068 338 I HA -0.342 3.825 4.170 -0.005 0.000 0.238 338 I C 2.553 178.651 176.117 -0.032 0.000 1.046 338 I CA 1.961 63.253 61.300 -0.014 0.000 1.306 338 I CB -0.690 37.294 38.000 -0.028 0.000 1.023 338 I HN 0.224 nan 8.210 nan 0.000 0.399 339 V N -1.509 118.405 119.914 0.001 0.000 2.370 339 V HA -0.333 3.783 4.120 -0.005 0.000 0.252 339 V C 2.489 178.489 176.094 -0.156 0.000 1.068 339 V CA 2.413 64.735 62.300 0.035 0.000 1.061 339 V CB -1.368 30.542 31.823 0.144 0.000 0.656 339 V HN 0.535 nan 8.190 nan 0.000 0.455 340 S N -0.263 115.368 115.700 -0.114 0.000 2.345 340 S HA -0.137 4.330 4.470 -0.005 0.000 0.220 340 S C 1.968 176.460 174.600 -0.180 0.000 1.031 340 S CA 1.815 59.924 58.200 -0.153 0.000 0.996 340 S CB -0.301 62.851 63.200 -0.081 0.000 0.882 340 S HN 0.479 nan 8.310 nan 0.000 0.445 341 V N 1.503 121.345 119.914 -0.120 0.000 3.217 341 V HA 0.241 4.358 4.120 -0.005 0.000 0.264 341 V C 2.375 178.401 176.094 -0.114 0.000 1.135 341 V CA 1.254 63.494 62.300 -0.100 0.000 1.142 341 V CB -0.579 31.210 31.823 -0.056 0.000 0.754 341 V HN 0.604 nan 8.190 nan 0.000 0.484 342 A N -0.521 122.212 122.820 -0.146 0.000 2.067 342 A HA -0.096 4.221 4.320 -0.005 0.000 0.217 342 A C 2.107 179.588 177.584 -0.171 0.000 1.156 342 A CA 1.185 53.169 52.037 -0.088 0.000 0.683 342 A CB -0.298 18.726 19.000 0.039 0.000 0.808 342 A HN 0.549 nan 8.150 nan 0.000 0.455 343 K N -0.203 119.920 120.400 -0.462 0.000 2.209 343 K HA -0.095 4.221 4.320 -0.005 0.000 0.204 343 K C 1.775 178.264 176.600 -0.185 0.000 1.048 343 K CA 1.494 57.500 56.287 -0.468 0.000 0.940 343 K CB -0.199 31.984 32.500 -0.528 0.000 0.729 343 K HN 0.543 nan 8.250 nan 0.000 0.451 344 V N -1.963 117.868 119.914 -0.139 0.000 2.949 344 V HA 0.065 4.182 4.120 -0.005 0.000 0.245 344 V C 0.421 176.485 176.094 -0.050 0.000 1.086 344 V CA 0.518 62.769 62.300 -0.081 0.000 1.097 344 V CB 0.234 32.012 31.823 -0.075 0.000 0.762 344 V HN 0.018 nan 8.190 nan 0.000 0.470 345 D N 1.065 121.439 120.400 -0.043 0.000 2.454 345 D HA 0.234 4.871 4.640 -0.005 0.000 0.225 345 D C 0.889 177.195 176.300 0.010 0.000 1.081 345 D CA -0.170 53.821 54.000 -0.015 0.000 0.864 345 D CB 1.423 42.215 40.800 -0.012 0.000 1.040 345 D HN 0.577 nan 8.370 nan 0.000 0.517 346 E N 2.143 122.356 120.200 0.022 0.000 2.347 346 E HA -0.052 4.295 4.350 -0.005 0.000 0.196 346 E C 1.052 177.672 176.600 0.033 0.000 1.008 346 E CA 0.455 56.882 56.400 0.045 0.000 0.852 346 E CB 0.520 30.245 29.700 0.043 0.000 0.783 346 E HN 0.349 nan 8.360 nan 0.000 0.505 347 R N 0.276 120.791 120.500 0.024 0.000 2.362 347 R HA 0.125 4.461 4.340 -0.005 0.000 0.227 347 R C 1.967 178.276 176.300 0.014 0.000 0.905 347 R CA -0.115 55.998 56.100 0.023 0.000 1.067 347 R CB 0.119 30.438 30.300 0.032 0.000 1.078 347 R HN 0.086 nan 8.270 nan 0.000 0.516 348 L N 1.268 122.494 121.223 0.005 0.000 2.005 348 L HA -0.083 4.253 4.340 -0.005 0.000 0.207 348 L C 1.908 178.767 176.870 -0.018 0.000 1.072 348 L CA 1.761 56.598 54.840 -0.006 0.000 0.744 348 L CB -0.222 41.828 42.059 -0.014 0.000 0.895 348 L HN 0.042 nan 8.230 nan 0.000 0.433 349 I N -0.139 120.408 120.570 -0.039 0.000 2.264 349 I HA -0.245 3.921 4.170 -0.005 0.000 0.248 349 I C 2.498 178.606 176.117 -0.016 0.000 1.111 349 I CA 1.287 62.553 61.300 -0.056 0.000 1.382 349 I CB -1.190 36.736 38.000 -0.123 0.000 1.060 349 I HN 0.473 nan 8.210 nan 0.000 0.418 350 G N 1.016 109.815 108.800 -0.002 0.000 2.446 350 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.217 350 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.217 350 G C 1.329 176.235 174.900 0.010 0.000 1.168 350 G CA 1.311 46.418 45.100 0.011 0.000 0.771 350 G HN 0.475 nan 8.290 nan 0.000 0.551 351 N N 0.273 118.977 118.700 0.007 0.000 2.084 351 N HA -0.046 4.690 4.740 -0.005 0.000 0.190 351 N C 2.209 177.722 175.510 0.006 0.000 1.030 351 N CA 0.919 53.973 53.050 0.007 0.000 0.849 351 N CB -0.245 38.245 38.487 0.005 0.000 1.012 351 N HN 0.247 nan 8.380 nan 0.000 0.423 352 L N 0.530 121.755 121.223 0.002 0.000 2.012 352 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 352 L C 2.236 179.112 176.870 0.010 0.000 1.073 352 L CA 1.226 56.069 54.840 0.005 0.000 0.748 352 L CB -0.321 41.735 42.059 -0.005 0.000 0.891 352 L HN 0.274 nan 8.230 nan 0.000 0.431 353 M N -0.709 118.896 119.600 0.009 0.000 2.659 353 M HA -0.055 4.421 4.480 -0.005 0.000 0.243 353 M C 0.333 176.643 176.300 0.017 0.000 1.111 353 M CA 0.232 55.541 55.300 0.015 0.000 1.070 353 M CB -0.264 32.346 32.600 0.018 0.000 1.525 353 M HN 0.267 nan 8.290 nan 0.000 0.517 354 N N 3.323 122.032 118.700 0.015 0.000 2.714 354 N HA -0.190 4.547 4.740 -0.005 0.000 0.253 354 N C -1.576 173.944 175.510 0.017 0.000 1.024 354 N CA 0.956 54.015 53.050 0.016 0.000 0.726 354 N CB -1.166 37.332 38.487 0.017 0.000 0.908 354 N HN 0.755 nan 8.380 nan 0.000 0.542 355 N N -2.537 116.173 118.700 0.018 0.000 2.554 355 N HA 0.259 4.996 4.740 -0.005 0.000 0.271 355 N C -1.429 174.093 175.510 0.020 0.000 1.081 355 N CA -0.781 52.280 53.050 0.019 0.000 0.994 355 N CB 1.010 39.508 38.487 0.018 0.000 1.641 355 N HN -0.041 nan 8.380 nan 0.000 0.511 356 S N 0.936 116.649 115.700 0.021 0.000 2.465 356 S HA 0.398 4.865 4.470 -0.005 0.000 0.307 356 S C -0.078 174.536 174.600 0.024 0.000 1.187 356 S CA -0.461 57.753 58.200 0.023 0.000 1.141 356 S CB -0.786 62.429 63.200 0.026 0.000 1.108 356 S HN 0.597 nan 8.310 nan 0.000 0.525 357 V N 1.373 121.301 119.914 0.024 0.000 2.888 357 V HA 0.813 4.930 4.120 -0.005 0.000 0.309 357 V C -0.240 175.871 176.094 0.029 0.000 1.114 357 V CA -1.014 61.302 62.300 0.027 0.000 0.940 357 V CB 1.861 33.703 31.823 0.031 0.000 1.021 357 V HN 0.532 nan 8.190 nan 0.000 0.426 358 S N 2.774 118.493 115.700 0.032 0.000 2.489 358 S HA 0.754 5.221 4.470 -0.005 0.000 0.291 358 S C 0.067 174.694 174.600 0.046 0.000 1.151 358 S CA 0.158 58.379 58.200 0.036 0.000 1.082 358 S CB 1.231 64.451 63.200 0.033 0.000 1.019 358 S HN 1.903 nan 8.310 nan 0.000 0.492 359 S N 3.416 119.148 115.700 0.054 0.000 2.489 359 S HA 0.704 5.171 4.470 -0.005 0.000 0.291 359 S C -0.591 174.072 174.600 0.105 0.000 1.151 359 S CA -0.660 57.578 58.200 0.062 0.000 1.082 359 S CB 1.276 64.474 63.200 -0.004 0.000 1.019 359 S HN 0.693 nan 8.310 nan 0.000 0.492 360 T N 3.197 117.801 114.554 0.083 0.000 2.840 360 T HA 0.461 4.808 4.350 -0.005 0.000 0.287 360 T C -0.803 173.958 174.700 0.101 0.000 0.991 360 T CA -0.315 61.859 62.100 0.124 0.000 0.964 360 T CB 0.221 69.134 68.868 0.075 0.000 0.954 360 T HN 0.546 nan 8.240 nan 0.000 0.438 361 F N 2.002 122.004 119.950 0.086 0.000 2.371 361 F HA 0.442 4.966 4.527 -0.006 0.000 0.329 361 F C 1.216 177.059 175.800 0.073 0.000 1.107 361 F CA -0.580 57.485 58.000 0.108 0.000 1.137 361 F CB 0.968 40.011 39.000 0.072 0.000 1.214 361 F HN 0.445 nan 8.300 nan 0.000 0.536 362 L N 0.283 121.634 121.223 0.212 0.000 2.519 362 L HA 0.150 4.487 4.340 -0.005 0.000 0.194 362 L C 0.845 177.800 176.870 0.142 0.000 1.072 362 L CA 0.178 55.094 54.840 0.126 0.000 0.845 362 L CB -0.241 41.848 42.059 0.050 0.000 1.138 362 L HN 0.641 nan 8.230 nan 0.000 0.487 363 S N -1.660 114.148 115.700 0.180 0.000 2.721 363 S HA 0.240 4.706 4.470 -0.005 0.000 0.296 363 S C 0.458 175.217 174.600 0.264 0.000 1.093 363 S CA -0.610 57.691 58.200 0.169 0.000 0.959 363 S CB 0.681 63.952 63.200 0.117 0.000 1.301 363 S HN 0.108 nan 8.310 nan 0.000 0.550 364 D N 0.288 120.794 120.400 0.177 0.000 2.234 364 D HA -0.049 4.588 4.640 -0.005 0.000 0.205 364 D C 0.786 177.264 176.300 0.296 0.000 0.962 364 D CA 0.884 54.972 54.000 0.146 0.000 0.855 364 D CB -0.169 40.666 40.800 0.057 0.000 0.951 364 D HN 0.466 nan 8.370 nan 0.000 0.500 365 D N 0.801 121.365 120.400 0.272 0.000 2.197 365 D HA -0.046 4.591 4.640 -0.005 0.000 0.212 365 D C 0.682 177.177 176.300 0.324 0.000 0.963 365 D CA 0.854 55.006 54.000 0.254 0.000 0.864 365 D CB 0.410 41.297 40.800 0.144 0.000 1.009 365 D HN 0.186 nan 8.370 nan 0.000 0.479 366 T N -1.661 113.035 114.554 0.236 0.000 2.945 366 T HA 0.613 4.960 4.350 -0.005 0.000 0.286 366 T C -0.178 174.500 174.700 -0.037 0.000 1.025 366 T CA -0.888 61.245 62.100 0.056 0.000 1.039 366 T CB 1.738 70.578 68.868 -0.047 0.000 1.068 366 T HN 0.104 nan 8.240 nan 0.000 0.497 367 F N -0.821 118.901 119.950 -0.381 0.000 2.741 367 F HA 0.802 5.326 4.527 -0.005 0.000 0.313 367 F C -2.266 173.343 175.800 -0.319 0.000 1.153 367 F CA -1.763 55.886 58.000 -0.585 0.000 0.931 367 F CB 0.992 39.235 39.000 -1.262 0.000 1.335 367 F HN 0.600 nan 8.300 nan 0.000 0.460 368 L N 1.660 122.831 121.223 -0.086 0.000 2.323 368 L HA 0.720 5.056 4.340 -0.005 0.000 0.265 368 L C -1.453 175.443 176.870 0.044 0.000 1.012 368 L CA -1.243 53.552 54.840 -0.075 0.000 0.820 368 L CB 2.034 44.060 42.059 -0.054 0.000 1.334 368 L HN 0.540 nan 8.230 nan 0.000 0.427 369 L N 1.747 122.980 121.223 0.016 0.000 2.381 369 L HA 0.643 4.980 4.340 -0.005 0.000 0.268 369 L C -0.628 176.253 176.870 0.019 0.000 0.997 369 L CA -0.123 54.743 54.840 0.044 0.000 0.818 369 L CB 2.019 44.113 42.059 0.058 0.000 1.310 369 L HN 0.503 nan 8.230 nan 0.000 0.416 370 M N 4.633 124.248 119.600 0.025 0.000 2.457 370 M HA 0.521 4.997 4.480 -0.005 0.000 0.300 370 M C -2.480 173.831 176.300 0.019 0.000 1.141 370 M CA -1.652 53.659 55.300 0.017 0.000 0.901 370 M CB 2.514 35.124 32.600 0.017 0.000 1.687 370 M HN 0.292 nan 8.290 nan 0.000 0.449 371 P HA 0.267 nan 4.420 nan 0.000 0.271 371 P C -1.082 176.228 177.300 0.018 0.000 1.218 371 P CA -0.309 62.801 63.100 0.016 0.000 0.780 371 P CB 0.806 32.513 31.700 0.012 0.000 0.901 372 C N 0.814 120.125 119.300 0.020 0.000 3.173 372 C HA 0.722 5.179 4.460 -0.005 0.000 0.310 372 C C -0.586 174.418 174.990 0.023 0.000 1.306 372 C CA -0.085 58.946 59.018 0.022 0.000 1.426 372 C CB 2.182 29.936 27.740 0.024 0.000 1.800 372 C HN 0.611 nan 8.230 nan 0.000 0.470 373 T N 2.603 117.172 114.554 0.025 0.000 3.041 373 T HA 0.451 4.797 4.350 -0.005 0.000 0.321 373 T C -1.274 173.446 174.700 0.033 0.000 1.184 373 T CA -0.510 61.607 62.100 0.028 0.000 1.050 373 T CB 1.384 70.267 68.868 0.025 0.000 1.159 373 T HN 0.643 nan 8.240 nan 0.000 0.469 374 N N 2.271 120.996 118.700 0.041 0.000 2.362 374 N HA 0.640 5.377 4.740 -0.005 0.000 0.299 374 N C -2.706 172.844 175.510 0.067 0.000 1.170 374 N CA -1.826 51.256 53.050 0.054 0.000 0.825 374 N CB 0.719 39.240 38.487 0.057 0.000 1.299 374 N HN 0.364 nan 8.380 nan 0.000 0.502 375 P HA 0.231 nan 4.420 nan 0.000 0.273 375 P C -2.031 175.364 177.300 0.158 0.000 1.319 375 P CA -0.799 62.362 63.100 0.103 0.000 0.885 375 P CB 0.332 32.096 31.700 0.107 0.000 1.015 376 P HA 0.102 nan 4.420 nan 0.000 0.255 376 P C 0.899 178.274 177.300 0.124 0.000 1.248 376 P CA 0.202 63.374 63.100 0.120 0.000 0.807 376 P CB 0.272 32.018 31.700 0.076 0.000 1.150 377 A N -0.644 122.222 122.820 0.078 0.000 2.261 377 A HA -0.026 4.291 4.320 -0.005 0.000 0.208 377 A C 0.210 177.777 177.584 -0.028 0.000 1.223 377 A CA -0.134 51.912 52.037 0.015 0.000 0.833 377 A CB -1.514 17.469 19.000 -0.028 0.000 0.830 377 A HN 0.225 nan 8.150 nan 0.000 0.483 378 H N 0.375 119.463 119.070 0.031 0.000 3.253 378 H HA 0.156 4.709 4.556 -0.004 0.000 0.250 378 H C 1.030 176.304 175.328 -0.091 0.000 1.051 378 H CA 1.252 57.311 56.048 0.017 0.000 1.458 378 H CB 0.505 30.318 29.762 0.085 0.000 1.549 378 H HN 0.268 nan 8.280 nan 0.000 0.506 379 T N 0.054 114.437 114.554 -0.284 0.000 2.964 379 T HA 0.032 4.379 4.350 -0.005 0.000 0.249 379 T C 1.069 175.038 174.700 -1.219 0.000 1.000 379 T CA 0.240 61.856 62.100 -0.806 0.000 0.992 379 T CB 0.374 69.001 68.868 -0.402 0.000 1.087 379 T HN 0.578 nan 8.240 nan 0.000 0.489 380 S N 2.864 118.232 115.700 -0.554 0.000 2.690 380 S HA 0.374 4.841 4.470 -0.005 0.000 0.285 380 S C 0.258 174.814 174.600 -0.074 0.000 1.135 380 S CA -0.715 57.284 58.200 -0.336 0.000 1.020 380 S CB 0.579 63.678 63.200 -0.169 0.000 1.159 380 S HN 0.350 nan 8.310 nan 0.000 0.534 381 N N -0.578 118.168 118.700 0.077 0.000 2.451 381 N HA 0.268 5.005 4.740 -0.005 0.000 0.271 381 N C -0.979 174.642 175.510 0.185 0.000 1.410 381 N CA -0.308 52.860 53.050 0.198 0.000 0.884 381 N CB -0.628 37.997 38.487 0.230 0.000 1.332 381 N HN 0.474 nan 8.380 nan 0.000 0.498 382 c N -1.065 117.614 118.600 0.131 0.000 3.171 382 c HA 0.560 5.127 4.570 -0.005 0.000 0.308 382 c C 0.117 174.263 174.090 0.093 0.000 1.334 382 c CA -0.486 55.894 56.329 0.086 0.000 1.473 382 c CB 1.077 43.603 42.510 0.026 0.000 1.866 382 c HN 0.392 nan 8.230 nan 0.000 0.465 383 Y N 0.079 120.285 120.300 -0.156 0.000 3.266 383 Y HA 0.349 4.896 4.550 -0.005 0.000 0.189 383 Y C 0.853 176.655 175.900 -0.164 0.000 0.895 383 Y CA 0.368 58.363 58.100 -0.175 0.000 1.706 383 Y CB 0.365 38.690 38.460 -0.225 0.000 1.449 383 Y HN 0.601 nan 8.280 nan 0.000 0.391 384 N N 1.637 120.293 118.700 -0.074 0.000 2.757 384 N HA 0.139 4.875 4.740 -0.005 0.000 0.296 384 N C -1.506 174.012 175.510 0.014 0.000 1.874 384 N CA -0.119 52.915 53.050 -0.026 0.000 0.885 384 N CB 0.306 38.822 38.487 0.050 0.000 1.242 384 N HN 0.191 nan 8.380 nan 0.000 0.488 385 N N 0.598 119.307 118.700 0.015 0.000 2.497 385 N HA 0.089 4.826 4.740 -0.005 0.000 0.271 385 N C -0.629 175.054 175.510 0.288 0.000 1.142 385 N CA 0.584 53.720 53.050 0.143 0.000 0.965 385 N CB 0.711 39.264 38.487 0.109 0.000 1.077 385 N HN 0.092 nan 8.380 nan 0.000 0.462 386 S N 4.044 120.024 115.700 0.468 0.000 2.488 386 S HA 0.293 4.759 4.470 -0.005 0.000 0.151 386 S C -0.605 174.086 174.600 0.151 0.000 1.401 386 S CA -0.550 57.788 58.200 0.230 0.000 1.221 386 S CB -0.842 62.449 63.200 0.151 0.000 1.407 386 S HN 0.622 nan 8.310 nan 0.000 0.406 387 I N 3.928 124.599 120.570 0.168 0.000 7.369 387 I HA -0.318 3.849 4.170 -0.005 0.000 0.126 387 I C 0.159 176.311 176.117 0.058 0.000 1.710 387 I CA 0.442 61.802 61.300 0.099 0.000 2.273 387 I CB -1.047 36.966 38.000 0.022 0.000 3.400 387 I HN 0.618 nan 8.210 nan 0.000 0.235 388 Y N 3.724 124.045 120.300 0.035 0.000 2.362 388 Y HA 0.112 4.660 4.550 -0.004 0.000 0.258 388 Y C 1.631 177.516 175.900 -0.025 0.000 1.048 388 Y CA 1.118 59.234 58.100 0.026 0.000 1.070 388 Y CB 0.019 38.523 38.460 0.074 0.000 1.028 388 Y HN 0.306 nan 8.280 nan 0.000 0.475 389 K N 0.607 121.115 120.400 0.180 0.000 2.136 389 K HA 0.056 4.373 4.320 -0.005 0.000 0.237 389 K C 0.059 176.486 176.600 -0.290 0.000 1.048 389 K CA -0.584 55.701 56.287 -0.004 0.000 0.880 389 K CB 0.145 32.716 32.500 0.118 0.000 1.105 389 K HN 0.066 nan 8.250 nan 0.000 0.507 390 E N 0.076 120.006 120.200 -0.450 0.000 2.409 390 E HA -0.006 4.341 4.350 -0.005 0.000 0.257 390 E C 0.906 176.814 176.600 -1.154 0.000 1.150 390 E CA 0.968 57.008 56.400 -0.601 0.000 0.942 390 E CB 0.592 30.037 29.700 -0.426 0.000 0.979 390 E HN 0.803 nan 8.360 nan 0.000 0.447 391 G N 2.497 110.854 108.800 -0.739 0.000 2.200 391 G HA2 -0.416 3.540 3.960 -0.005 0.000 0.267 391 G HA3 -0.416 3.540 3.960 -0.005 0.000 0.267 391 G C -0.031 174.492 174.900 -0.628 0.000 0.993 391 G CA 1.015 45.738 45.100 -0.629 0.000 0.701 391 G HN 0.703 nan 8.290 nan 0.000 0.524 392 R N -2.940 117.218 120.500 -0.570 0.000 2.362 392 R HA -0.160 4.177 4.340 -0.005 0.000 0.325 392 R C -0.457 175.810 176.300 -0.054 0.000 1.082 392 R CA 1.401 57.346 56.100 -0.258 0.000 0.940 392 R CB -2.217 28.035 30.300 -0.081 0.000 2.664 392 R HN 0.615 nan 8.270 nan 0.000 0.501 400 S N 1.048 116.760 115.700 0.021 0.000 2.446 400 S HA 0.091 4.557 4.470 -0.005 0.000 0.225 400 S C 1.347 175.967 174.600 0.034 0.000 1.016 400 S CA 0.563 58.777 58.200 0.023 0.000 0.943 400 S CB -0.127 63.085 63.200 0.020 0.000 0.786 400 S HN 0.540 nan 8.310 nan 0.000 0.508 401 Q N 0.429 120.252 119.800 0.040 0.000 2.344 401 Q HA 0.150 4.487 4.340 -0.005 0.000 0.212 401 Q C -0.399 175.639 176.000 0.064 0.000 0.943 401 Q CA 0.124 55.959 55.803 0.053 0.000 0.955 401 Q CB -0.737 28.034 28.738 0.056 0.000 1.000 401 Q HN 0.414 nan 8.270 nan 0.000 0.488 402 c N 0.811 119.442 118.600 0.053 0.000 2.660 402 c HA 0.552 5.119 4.570 -0.005 0.000 0.336 402 c C -0.622 173.490 174.090 0.037 0.000 1.058 402 c CA -0.745 55.615 56.329 0.051 0.000 1.368 402 c CB -0.476 42.053 42.510 0.032 0.000 1.884 402 c HN 0.290 nan 8.230 nan 0.000 0.454 403 I N 3.565 124.171 120.570 0.060 0.000 2.530 403 I HA 0.386 4.553 4.170 -0.005 0.000 0.297 403 I C -0.347 175.776 176.117 0.011 0.000 1.011 403 I CA -0.199 61.135 61.300 0.056 0.000 1.107 403 I CB 1.861 39.922 38.000 0.102 0.000 1.285 403 I HN 0.535 nan 8.210 nan 0.000 0.436 404 D N 4.169 124.540 120.400 -0.049 0.000 2.225 404 D HA 0.315 4.952 4.640 -0.005 0.000 0.248 404 D C -0.297 175.962 176.300 -0.068 0.000 1.096 404 D CA -0.278 53.611 54.000 -0.184 0.000 0.863 404 D CB 0.685 41.401 40.800 -0.141 0.000 1.156 404 D HN 0.374 nan 8.370 nan 0.000 0.450 405 F N 1.311 121.277 119.950 0.026 0.000 2.855 405 F HA 0.406 4.931 4.527 -0.004 0.000 0.317 405 F C 1.388 177.273 175.800 0.141 0.000 1.169 405 F CA -0.813 57.224 58.000 0.062 0.000 1.299 405 F CB -0.219 38.789 39.000 0.013 0.000 0.962 405 F HN 0.136 nan 8.300 nan 0.000 0.506 406 S N 0.479 116.262 115.700 0.138 0.000 2.359 406 S HA -0.180 4.287 4.470 -0.005 0.000 0.223 406 S C 0.749 175.466 174.600 0.194 0.000 1.039 406 S CA 1.475 59.765 58.200 0.150 0.000 1.042 406 S CB -0.363 62.858 63.200 0.035 0.000 0.915 406 S HN 0.422 nan 8.310 nan 0.000 0.439 407 N N 1.449 120.222 118.700 0.122 0.000 2.462 407 N HA 0.396 5.133 4.740 -0.005 0.000 0.242 407 N C -0.816 174.758 175.510 0.107 0.000 1.010 407 N CA -0.185 52.883 53.050 0.030 0.000 0.939 407 N CB 0.742 39.225 38.487 -0.007 0.000 1.127 407 N HN 0.471 nan 8.380 nan 0.000 0.509 408 Y N -0.671 119.662 120.300 0.056 0.000 2.633 408 Y HA 0.678 5.224 4.550 -0.006 0.000 0.339 408 Y C -0.397 175.512 175.900 0.016 0.000 1.045 408 Y CA -1.229 56.894 58.100 0.039 0.000 1.098 408 Y CB 1.453 39.934 38.460 0.035 0.000 1.296 408 Y HN -0.022 nan 8.280 nan 0.000 0.494 409 K N 0.952 121.450 120.400 0.164 0.000 2.267 409 K HA 0.295 4.612 4.320 -0.005 0.000 0.246 409 K C -1.013 175.695 176.600 0.181 0.000 0.954 409 K CA -1.030 55.300 56.287 0.071 0.000 0.824 409 K CB 1.468 33.986 32.500 0.030 0.000 1.167 409 K HN 0.611 nan 8.250 nan 0.000 0.431 410 E N 2.058 122.323 120.200 0.108 0.000 2.344 410 E HA 0.027 4.373 4.350 -0.005 0.000 0.270 410 E C -0.683 175.953 176.600 0.059 0.000 1.021 410 E CA -0.392 56.071 56.400 0.106 0.000 0.887 410 E CB 0.786 30.527 29.700 0.069 0.000 0.997 410 E HN 0.210 nan 8.360 nan 0.000 0.429 411 L N 2.475 123.725 121.223 0.045 0.000 2.257 411 L HA 0.287 4.624 4.340 -0.005 0.000 0.290 411 L C -0.344 176.536 176.870 0.016 0.000 1.044 411 L CA -0.359 54.495 54.840 0.023 0.000 0.810 411 L CB 0.917 42.982 42.059 0.011 0.000 1.193 411 L HN 0.511 nan 8.230 nan 0.000 0.425 412 A N 6.335 129.162 122.820 0.012 0.000 2.539 412 A HA 0.348 4.665 4.320 -0.005 0.000 0.306 412 A C 0.882 178.469 177.584 0.004 0.000 1.392 412 A CA -0.183 51.858 52.037 0.008 0.000 1.060 412 A CB -0.720 18.283 19.000 0.006 0.000 1.134 412 A HN 0.915 nan 8.150 nan 0.000 0.542 413 I N -1.968 118.604 120.570 0.004 0.000 3.956 413 I HA 0.343 4.510 4.170 -0.005 0.000 0.333 413 I C -0.609 175.510 176.117 0.002 0.000 1.302 413 I CA -0.108 61.194 61.300 0.002 0.000 1.122 413 I CB 0.269 38.270 38.000 0.001 0.000 1.013 413 I HN 0.179 nan 8.210 nan 0.000 0.405 414 D N 1.150 121.551 120.400 0.002 0.000 2.490 414 D HA 0.412 5.049 4.640 -0.005 0.000 0.232 414 D C -1.108 175.190 176.300 -0.003 0.000 1.053 414 D CA -0.326 53.674 54.000 0.001 0.000 0.914 414 D CB 1.893 42.696 40.800 0.005 0.000 1.431 414 D HN 0.079 nan 8.370 nan 0.000 0.483 415 D N 0.474 120.869 120.400 -0.008 0.000 2.256 415 D HA 0.211 4.848 4.640 -0.005 0.000 0.246 415 D C -0.563 175.724 176.300 -0.022 0.000 1.042 415 D CA -0.399 53.590 54.000 -0.018 0.000 0.841 415 D CB 2.126 42.911 40.800 -0.025 0.000 1.223 415 D HN 0.156 nan 8.370 nan 0.000 0.470 416 D N 0.699 121.083 120.400 -0.028 0.000 2.304 416 D HA 0.133 4.770 4.640 -0.005 0.000 0.247 416 D C -0.614 175.632 176.300 -0.089 0.000 1.089 416 D CA -0.326 53.651 54.000 -0.039 0.000 0.910 416 D CB 1.633 42.419 40.800 -0.024 0.000 1.199 416 D HN -0.037 nan 8.370 nan 0.000 0.426 417 V N 2.697 122.526 119.914 -0.142 0.000 2.732 417 V HA 0.266 4.383 4.120 -0.005 0.000 0.297 417 V C -0.313 175.546 176.094 -0.392 0.000 1.060 417 V CA -0.202 61.912 62.300 -0.311 0.000 1.038 417 V CB 1.403 32.964 31.823 -0.437 0.000 1.003 417 V HN 0.581 nan 8.190 nan 0.000 0.481 418 E N 4.347 124.292 120.200 -0.425 0.000 2.191 418 E HA 0.413 4.760 4.350 -0.005 0.000 0.263 418 E C -1.757 174.647 176.600 -0.327 0.000 0.881 418 E CA -0.597 55.632 56.400 -0.285 0.000 0.757 418 E CB 1.332 30.974 29.700 -0.098 0.000 1.147 418 E HN 0.625 nan 8.360 nan 0.000 0.414 419 F N 2.782 122.784 119.950 0.088 0.000 2.404 419 F HA 0.329 4.853 4.527 -0.006 0.000 0.339 419 F C -0.222 175.684 175.800 0.176 0.000 1.105 419 F CA -0.642 57.426 58.000 0.113 0.000 1.087 419 F CB 0.769 39.807 39.000 0.063 0.000 1.143 419 F HN 0.468 nan 8.300 nan 0.000 0.491 420 W N 6.538 127.956 121.300 0.196 0.000 2.298 420 W HA 0.682 5.338 4.660 -0.006 0.000 0.327 420 W C -1.499 175.074 176.519 0.090 0.000 0.988 420 W CA -1.020 56.389 57.345 0.107 0.000 1.448 420 W CB 0.513 30.015 29.460 0.071 0.000 1.243 420 W HN 0.328 nan 8.180 nan 0.000 0.388 421 I N 9.270 129.665 120.570 -0.293 0.000 2.714 421 I HA 0.194 4.361 4.170 -0.005 0.000 0.276 421 I C -1.681 174.160 176.117 -0.460 0.000 1.196 421 I CA -1.621 59.447 61.300 -0.387 0.000 1.068 421 I CB 0.608 38.507 38.000 -0.169 0.000 1.291 421 I HN 0.187 nan 8.210 nan 0.000 0.530 422 P HA 0.202 nan 4.420 nan 0.000 0.274 422 P C 0.005 177.139 177.300 -0.276 0.000 1.231 422 P CA -0.176 62.645 63.100 -0.464 0.000 0.790 422 P CB 0.633 32.009 31.700 -0.540 0.000 0.951 423 T N 1.816 116.272 114.554 -0.163 0.000 2.928 423 T HA 0.320 4.667 4.350 -0.005 0.000 0.305 423 T C 0.732 175.373 174.700 -0.099 0.000 1.035 423 T CA 0.217 62.252 62.100 -0.109 0.000 1.145 423 T CB -0.367 68.462 68.868 -0.064 0.000 0.963 423 T HN 0.362 nan 8.240 nan 0.000 0.545 424 I N -1.034 119.482 120.570 -0.090 0.000 3.516 424 I HA 0.873 5.040 4.170 -0.005 0.000 0.297 424 I C 0.964 177.047 176.117 -0.056 0.000 1.139 424 I CA -1.175 60.078 61.300 -0.078 0.000 1.020 424 I CB 1.432 39.371 38.000 -0.102 0.000 1.341 424 I HN 0.694 nan 8.210 nan 0.000 0.490 425 G N 1.391 110.156 108.800 -0.057 0.000 2.134 425 G HA2 -0.214 3.742 3.960 -0.005 0.000 0.209 425 G HA3 -0.214 3.742 3.960 -0.005 0.000 0.209 425 G C -0.393 174.486 174.900 -0.034 0.000 0.993 425 G CA -0.282 44.790 45.100 -0.048 0.000 0.669 425 G HN 0.633 nan 8.290 nan 0.000 0.519 426 N N 2.181 120.866 118.700 -0.025 0.000 2.895 426 N HA 0.335 5.071 4.740 -0.005 0.000 0.277 426 N C 0.690 176.179 175.510 -0.036 0.000 1.185 426 N CA 0.952 53.995 53.050 -0.012 0.000 1.106 426 N CB 0.616 39.114 38.487 0.018 0.000 1.422 426 N HN 0.718 nan 8.380 nan 0.000 0.521 427 T N -2.004 112.492 114.554 -0.097 0.000 2.943 427 T HA 0.557 4.903 4.350 -0.005 0.000 0.284 427 T C 0.289 174.792 174.700 -0.327 0.000 1.015 427 T CA -0.639 61.332 62.100 -0.215 0.000 1.042 427 T CB 1.688 70.357 68.868 -0.332 0.000 1.055 427 T HN 0.045 nan 8.240 nan 0.000 0.500 428 T N 2.008 116.333 114.554 -0.382 0.000 2.855 428 T HA 0.525 4.872 4.350 -0.005 0.000 0.281 428 T C -1.211 173.043 174.700 -0.743 0.000 1.007 428 T CA -0.420 61.415 62.100 -0.443 0.000 1.009 428 T CB 0.527 69.224 68.868 -0.285 0.000 0.983 428 T HN 0.590 nan 8.240 nan 0.000 0.455 429 Y N 1.118 121.189 120.300 -0.381 0.000 2.387 429 Y HA 0.533 5.079 4.550 -0.006 0.000 0.336 429 Y C 0.507 176.033 175.900 -0.624 0.000 1.067 429 Y CA -0.891 56.995 58.100 -0.357 0.000 1.114 429 Y CB 1.159 39.502 38.460 -0.195 0.000 1.208 429 Y HN 0.684 nan 8.280 nan 0.000 0.458 430 H N -0.003 118.883 119.070 -0.307 0.000 2.621 430 H HA 0.361 4.913 4.556 -0.005 0.000 0.360 430 H C -0.984 174.122 175.328 -0.370 0.000 1.163 430 H CA -1.099 54.618 56.048 -0.552 0.000 1.194 430 H CB 0.994 29.906 29.762 -1.417 0.000 1.649 430 H HN 0.523 nan 8.280 nan 0.000 0.532 431 D N 0.370 120.626 120.400 -0.240 0.000 2.313 431 D HA 0.132 4.769 4.640 -0.005 0.000 0.247 431 D C 0.290 176.435 176.300 -0.258 0.000 1.094 431 D CA -0.325 53.575 54.000 -0.166 0.000 0.925 431 D CB 0.987 41.785 40.800 -0.004 0.000 1.188 431 D HN 0.594 nan 8.370 nan 0.000 0.430 432 S N 0.391 116.023 115.700 -0.113 0.000 2.584 432 S HA 0.021 4.488 4.470 -0.005 0.000 0.270 432 S C 0.807 175.430 174.600 0.038 0.000 1.346 432 S CA -0.641 57.483 58.200 -0.126 0.000 1.018 432 S CB 0.797 63.988 63.200 -0.014 0.000 0.899 432 S HN 0.480 nan 8.310 nan 0.000 0.542 433 W N 1.058 122.430 121.300 0.119 0.000 2.699 433 W HA 0.135 4.792 4.660 -0.006 0.000 0.249 433 W C 1.408 178.092 176.519 0.275 0.000 1.280 433 W CA -0.006 57.478 57.345 0.231 0.000 1.345 433 W CB -0.730 28.833 29.460 0.171 0.000 1.128 433 W HN 0.769 nan 8.180 nan 0.000 0.642 434 K N -0.192 120.436 120.400 0.381 0.000 2.444 434 K HA -0.013 4.303 4.320 -0.005 0.000 0.193 434 K C 0.193 176.972 176.600 0.299 0.000 1.024 434 K CA 0.480 56.927 56.287 0.267 0.000 1.077 434 K CB 0.157 32.756 32.500 0.166 0.000 0.833 434 K HN -0.086 nan 8.250 nan 0.000 0.517 435 D N 1.058 121.700 120.400 0.402 0.000 2.363 435 D HA 0.071 4.708 4.640 -0.005 0.000 0.214 435 D C -0.014 176.509 176.300 0.372 0.000 1.093 435 D CA 0.014 54.227 54.000 0.356 0.000 0.837 435 D CB 0.416 41.408 40.800 0.320 0.000 0.948 435 D HN 0.103 nan 8.370 nan 0.000 0.507 436 A N 0.975 124.042 122.820 0.411 0.000 2.484 436 A HA 0.232 4.549 4.320 -0.005 0.000 0.268 436 A C 1.750 179.414 177.584 0.132 0.000 1.114 436 A CA 0.173 52.283 52.037 0.122 0.000 0.780 436 A CB 0.285 19.417 19.000 0.220 0.000 1.061 436 A HN 0.157 nan 8.150 nan 0.000 0.505 437 S N 3.234 118.952 115.700 0.030 0.000 2.380 437 S HA -0.190 4.276 4.470 -0.005 0.000 0.229 437 S C 1.912 176.547 174.600 0.059 0.000 1.043 437 S CA 1.801 60.034 58.200 0.055 0.000 1.038 437 S CB -1.009 62.198 63.200 0.011 0.000 0.872 437 S HN 1.245 nan 8.310 nan 0.000 0.456 438 G N 0.001 108.767 108.800 -0.056 0.000 2.442 438 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.219 438 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.219 438 G C 1.081 175.918 174.900 -0.105 0.000 1.141 438 G CA 0.722 45.734 45.100 -0.147 0.000 0.763 438 G HN 0.708 nan 8.290 nan 0.000 0.554 439 W N 1.210 122.580 121.300 0.118 0.000 2.476 439 W HA 0.052 4.708 4.660 -0.006 0.000 0.281 439 W C 3.138 179.726 176.519 0.114 0.000 1.230 439 W CA 1.010 58.425 57.345 0.116 0.000 1.287 439 W CB -0.000 29.522 29.460 0.103 0.000 1.108 439 W HN 0.276 nan 8.180 nan 0.000 0.567 440 S N -0.360 115.532 115.700 0.320 0.000 2.406 440 S HA -0.227 4.239 4.470 -0.005 0.000 0.228 440 S C 1.730 176.444 174.600 0.191 0.000 1.020 440 S CA 0.883 59.217 58.200 0.222 0.000 0.965 440 S CB -1.045 62.267 63.200 0.187 0.000 0.798 440 S HN 0.277 nan 8.310 nan 0.000 0.488 441 F N 2.475 122.472 119.950 0.078 0.000 2.102 441 F HA 0.052 4.576 4.527 -0.005 0.000 0.298 441 F C 1.861 177.696 175.800 0.057 0.000 1.105 441 F CA 1.268 59.306 58.000 0.063 0.000 1.239 441 F CB -0.414 38.613 39.000 0.045 0.000 0.991 441 F HN 0.162 nan 8.300 nan 0.000 0.474 442 I N 0.188 120.793 120.570 0.060 0.000 2.286 442 I HA -0.280 3.887 4.170 -0.005 0.000 0.248 442 I C 2.671 178.745 176.117 -0.072 0.000 1.115 442 I CA 1.145 62.424 61.300 -0.034 0.000 1.392 442 I CB -0.889 37.204 38.000 0.154 0.000 1.065 442 I HN 0.249 nan 8.210 nan 0.000 0.418 443 A N 0.063 122.905 122.820 0.036 0.000 1.933 443 A HA -0.281 4.036 4.320 -0.005 0.000 0.218 443 A C 2.227 179.770 177.584 -0.068 0.000 1.175 443 A CA 1.854 53.901 52.037 0.016 0.000 0.628 443 A CB -0.564 18.483 19.000 0.078 0.000 0.814 443 A HN 0.393 nan 8.150 nan 0.000 0.444 444 Q N 0.299 120.034 119.800 -0.108 0.000 2.020 444 Q HA -0.256 4.081 4.340 -0.005 0.000 0.202 444 Q C 2.204 178.070 176.000 -0.223 0.000 0.982 444 Q CA 2.605 58.328 55.803 -0.134 0.000 0.838 444 Q CB -0.506 28.166 28.738 -0.109 0.000 0.899 444 Q HN 0.805 nan 8.270 nan 0.000 0.423 445 Q N 0.023 119.569 119.800 -0.423 0.000 2.170 445 Q HA -0.144 4.193 4.340 -0.005 0.000 0.203 445 Q C 1.848 177.614 176.000 -0.389 0.000 0.976 445 Q CA 1.821 57.299 55.803 -0.542 0.000 0.858 445 Q CB -0.410 27.590 28.738 -1.229 0.000 0.907 445 Q HN 0.278 nan 8.270 nan 0.000 0.433 446 K N 0.176 120.401 120.400 -0.292 0.000 2.057 446 K HA -0.115 4.202 4.320 -0.005 0.000 0.206 446 K C 2.234 178.763 176.600 -0.119 0.000 1.050 446 K CA 1.438 57.619 56.287 -0.177 0.000 0.935 446 K CB -0.266 32.170 32.500 -0.108 0.000 0.715 446 K HN 0.355 nan 8.250 nan 0.000 0.439 447 S N 0.957 116.595 115.700 -0.103 0.000 2.368 447 S HA -0.098 4.369 4.470 -0.005 0.000 0.224 447 S C 1.593 176.154 174.600 -0.063 0.000 1.029 447 S CA 1.170 59.331 58.200 -0.065 0.000 0.988 447 S CB -0.236 62.937 63.200 -0.046 0.000 0.838 447 S HN 0.338 nan 8.310 nan 0.000 0.462 448 N N 1.600 120.252 118.700 -0.080 0.000 2.104 448 N HA -0.077 4.660 4.740 -0.005 0.000 0.190 448 N C 1.644 177.124 175.510 -0.050 0.000 1.024 448 N CA 1.230 54.247 53.050 -0.055 0.000 0.853 448 N CB -0.836 37.620 38.487 -0.051 0.000 1.008 448 N HN 0.394 nan 8.380 nan 0.000 0.424 449 L N 1.272 122.449 121.223 -0.076 0.000 2.046 449 L HA 0.021 4.358 4.340 -0.005 0.000 0.208 449 L C 1.953 178.791 176.870 -0.055 0.000 1.077 449 L CA 1.169 55.973 54.840 -0.060 0.000 0.747 449 L CB -0.523 41.490 42.059 -0.078 0.000 0.896 449 L HN 0.082 nan 8.230 nan 0.000 0.432 450 I N -1.102 119.435 120.570 -0.055 0.000 2.194 450 I HA -0.348 3.818 4.170 -0.005 0.000 0.246 450 I C 2.478 178.569 176.117 -0.042 0.000 1.093 450 I CA 1.947 63.220 61.300 -0.045 0.000 1.355 450 I CB -0.623 37.354 38.000 -0.038 0.000 1.046 450 I HN 0.378 nan 8.210 nan 0.000 0.413 451 T N -1.219 113.312 114.554 -0.038 0.000 2.851 451 T HA -0.174 4.172 4.350 -0.005 0.000 0.262 451 T C 1.995 176.672 174.700 -0.037 0.000 1.043 451 T CA 2.031 64.113 62.100 -0.031 0.000 1.140 451 T CB -0.154 68.701 68.868 -0.021 0.000 0.872 451 T HN 0.321 nan 8.240 nan 0.000 0.446 452 T N 0.964 115.494 114.554 -0.040 0.000 2.951 452 T HA 0.066 4.413 4.350 -0.005 0.000 0.268 452 T C 1.594 176.239 174.700 -0.092 0.000 1.073 452 T CA 0.684 62.755 62.100 -0.047 0.000 1.134 452 T CB -0.284 68.567 68.868 -0.028 0.000 0.884 452 T HN 0.211 nan 8.240 nan 0.000 0.479 453 M N 1.798 121.337 119.600 -0.103 0.000 2.639 453 M HA 0.149 4.626 4.480 -0.005 0.000 0.220 453 M C 1.120 177.344 176.300 -0.127 0.000 1.155 453 M CA 0.711 55.917 55.300 -0.156 0.000 1.003 453 M CB -0.447 32.078 32.600 -0.125 0.000 1.725 453 M HN 0.626 nan 8.290 nan 0.000 0.489 454 E N -1.334 118.812 120.200 -0.090 0.000 2.715 454 E HA 0.159 4.506 4.350 -0.005 0.000 0.224 454 E C -0.287 176.283 176.600 -0.050 0.000 0.962 454 E CA -0.232 56.130 56.400 -0.064 0.000 1.145 454 E CB 0.323 29.997 29.700 -0.042 0.000 1.083 454 E HN 0.235 nan 8.360 nan 0.000 0.506 455 N N 1.912 120.577 118.700 -0.058 0.000 2.564 455 N HA 0.158 4.894 4.740 -0.005 0.000 0.248 455 N C -0.995 174.489 175.510 -0.043 0.000 0.986 455 N CA -0.282 52.746 53.050 -0.037 0.000 0.921 455 N CB 1.845 40.318 38.487 -0.023 0.000 1.136 455 N HN 0.011 nan 8.380 nan 0.000 0.509 456 T N 2.325 116.863 114.554 -0.027 0.000 2.901 456 T HA 0.185 4.532 4.350 -0.005 0.000 0.301 456 T C 0.427 175.148 174.700 0.035 0.000 1.012 456 T CA -0.046 62.050 62.100 -0.008 0.000 1.135 456 T CB 0.946 69.823 68.868 0.016 0.000 0.936 456 T HN 0.100 nan 8.240 nan 0.000 0.539 457 K N 1.888 122.323 120.400 0.058 0.000 2.259 457 K HA 0.416 4.733 4.320 -0.005 0.000 0.249 457 K C -0.870 175.822 176.600 0.153 0.000 0.942 457 K CA -0.902 55.443 56.287 0.097 0.000 0.816 457 K CB 1.877 34.420 32.500 0.070 0.000 1.155 457 K HN 0.582 nan 8.250 nan 0.000 0.428 458 F N 0.879 120.844 119.950 0.025 0.000 2.404 458 F HA 0.372 4.895 4.527 -0.005 0.000 0.358 458 F C 0.843 176.663 175.800 0.034 0.000 1.120 458 F CA -0.404 57.609 58.000 0.023 0.000 1.144 458 F CB 0.914 39.916 39.000 0.003 0.000 1.133 458 F HN 0.608 nan 8.300 nan 0.000 0.495 459 G N 4.835 113.319 108.800 -0.527 0.000 3.943 459 G HA2 0.451 4.407 3.960 -0.005 0.000 0.275 459 G HA3 0.451 4.407 3.960 -0.005 0.000 0.275 459 G C 0.175 174.695 174.900 -0.633 0.000 1.234 459 G CA 0.013 44.868 45.100 -0.408 0.000 1.522 459 G HN 1.015 nan 8.290 nan 0.000 0.636 460 G N 0.000 108.172 108.800 -1.047 0.000 5.446 460 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 460 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 460 G CA 0.000 44.753 45.100 -0.579 0.000 0.502 460 G HN 0.000 nan 8.290 nan 0.000 0.925