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 3fga_1_B DATA FIRST_RESID 24 DATA SEQUENCE PPADQEKLFI QKLRQCCVLF DFVSDPLSDL KWKEVKRAAL SEMVEYITHN DATA SEQUENCE RNVITEPIYP EVVHMFAVNM FRTLPPSSNP TGAEFDPEED EPTLEAAWPH DATA SEQUENCE LQLVYEFFLR FLESPDFQPN IAKKYIDQKF VLQLLELFDS EDPRERDFLK DATA SEQUENCE TTLHRIYGKF LGLRAYIRKQ INNIFYRFIY ETEHHNGIAE LLEILGSIIN DATA SEQUENCE GFALPLKEEH KIFLLKVLLP LHKVKSLSVY HPQLAYCVVQ FLEKDSTLTE DATA SEQUENCE PVVMALLKYW PKTHSPKEVM FLNELEEILD VIEPSEFVKI MEPLFRQLAK DATA SEQUENCE CVSSPHFQVA ERALYYWNNE YIMSLISDNA AKILPIMFPS LYRNSKTHWN DATA SEQUENCE KTIHGLIYNA LKLFMEMNQK LFDDCTQQFK AEKLKEKLKM KEREEAWVKI DATA SEQUENCE ENL 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.323 177.300 0.038 0.000 1.155 24 P CA 0.000 63.117 63.100 0.029 0.000 0.800 24 P CB 0.000 31.714 31.700 0.023 0.000 0.726 25 P HA 0.375 nan 4.420 nan 0.000 0.236 25 P C 0.627 177.955 177.300 0.047 0.000 1.177 25 P CA 1.221 64.343 63.100 0.037 0.000 0.773 25 P CB 0.212 31.929 31.700 0.028 0.000 0.878 26 A N -1.130 121.718 122.820 0.046 0.000 1.703 26 A HA 0.229 4.551 4.320 0.003 0.000 0.211 26 A C 1.899 179.516 177.584 0.054 0.000 1.773 26 A CA 0.734 52.802 52.037 0.051 0.000 1.186 26 A CB -0.784 18.239 19.000 0.039 0.000 1.117 26 A HN 0.046 nan 8.150 nan 0.000 0.501 27 D N -0.608 119.817 120.400 0.041 0.000 2.417 27 D HA 0.113 4.754 4.640 0.003 0.000 0.225 27 D C 1.881 178.206 176.300 0.041 0.000 0.983 27 D CA 2.554 56.576 54.000 0.036 0.000 0.949 27 D CB -0.940 39.874 40.800 0.024 0.000 0.879 27 D HN 0.825 nan 8.370 nan 0.000 0.520 28 Q N -0.012 119.820 119.800 0.053 0.000 2.046 28 Q HA -0.124 4.218 4.340 0.003 0.000 0.200 28 Q C 2.060 178.120 176.000 0.100 0.000 0.975 28 Q CA 1.765 57.602 55.803 0.057 0.000 0.836 28 Q CB -0.784 28.005 28.738 0.086 0.000 0.896 28 Q HN 0.822 nan 8.270 nan 0.000 0.428 29 E N 0.024 120.304 120.200 0.132 0.000 2.204 29 E HA -0.168 4.183 4.350 0.003 0.000 0.195 29 E C 2.408 179.096 176.600 0.148 0.000 0.990 29 E CA 1.580 58.091 56.400 0.184 0.000 0.821 29 E CB -0.142 29.650 29.700 0.153 0.000 0.750 29 E HN 0.608 nan 8.360 nan 0.000 0.477 30 K N 0.163 120.617 120.400 0.091 0.000 2.116 30 K HA 0.039 4.361 4.320 0.003 0.000 0.203 30 K C 2.229 178.862 176.600 0.055 0.000 1.052 30 K CA 1.204 57.526 56.287 0.057 0.000 0.952 30 K CB -1.581 30.941 32.500 0.035 0.000 0.729 30 K HN 0.209 nan 8.250 nan 0.000 0.446 31 L N -0.435 120.823 121.223 0.059 0.000 2.141 31 L HA 0.288 4.630 4.340 0.003 0.000 0.209 31 L C 2.531 179.452 176.870 0.085 0.000 1.094 31 L CA 2.033 56.895 54.840 0.038 0.000 0.763 31 L CB -1.395 40.664 42.059 0.000 0.000 0.908 31 L HN 0.605 nan 8.230 nan 0.000 0.437 32 F N -0.262 119.634 119.950 -0.091 0.000 2.051 32 F HA -0.216 4.312 4.527 0.003 0.000 0.296 32 F C 2.396 178.162 175.800 -0.057 0.000 1.122 32 F CA 1.790 59.730 58.000 -0.100 0.000 1.201 32 F CB 0.118 39.095 39.000 -0.038 0.000 0.978 32 F HN 0.218 nan 8.300 nan 0.000 0.472 33 I N 0.531 121.074 120.570 -0.045 0.000 2.194 33 I HA -0.391 3.781 4.170 0.003 0.000 0.246 33 I C 2.451 178.508 176.117 -0.099 0.000 1.093 33 I CA 1.603 62.809 61.300 -0.157 0.000 1.355 33 I CB -0.668 37.280 38.000 -0.087 0.000 1.046 33 I HN 0.328 nan 8.210 nan 0.000 0.413 34 Q N 0.641 120.418 119.800 -0.038 0.000 2.135 34 Q HA -0.260 4.082 4.340 0.003 0.000 0.204 34 Q C 2.189 178.165 176.000 -0.041 0.000 0.981 34 Q CA 1.723 57.506 55.803 -0.033 0.000 0.856 34 Q CB 0.064 28.794 28.738 -0.013 0.000 0.902 34 Q HN 0.390 nan 8.270 nan 0.000 0.425 35 K N -0.319 120.063 120.400 -0.030 0.000 2.167 35 K HA -0.030 4.292 4.320 0.003 0.000 0.203 35 K C 2.013 178.559 176.600 -0.091 0.000 1.052 35 K CA 0.448 56.712 56.287 -0.038 0.000 0.956 35 K CB 0.091 32.594 32.500 0.006 0.000 0.735 35 K HN 0.190 nan 8.250 nan 0.000 0.451 36 L N 0.435 121.568 121.223 -0.150 0.000 1.990 36 L HA -0.253 4.088 4.340 0.003 0.000 0.213 36 L C 2.424 179.221 176.870 -0.121 0.000 1.072 36 L CA 1.250 55.967 54.840 -0.205 0.000 0.755 36 L CB -0.407 41.476 42.059 -0.294 0.000 0.889 36 L HN 0.053 nan 8.230 nan 0.000 0.432 37 R N 0.255 120.703 120.500 -0.086 0.000 2.112 37 R HA -0.244 4.097 4.340 0.003 0.000 0.242 37 R C 2.626 178.899 176.300 -0.044 0.000 1.137 37 R CA 2.184 58.257 56.100 -0.046 0.000 0.944 37 R CB -1.281 28.990 30.300 -0.049 0.000 0.857 37 R HN 0.529 nan 8.270 nan 0.000 0.435 38 Q N -0.664 119.106 119.800 -0.049 0.000 2.364 38 Q HA -0.052 4.290 4.340 0.003 0.000 0.207 38 Q C 2.196 178.178 176.000 -0.029 0.000 0.970 38 Q CA 1.641 57.424 55.803 -0.032 0.000 0.888 38 Q CB -0.983 27.741 28.738 -0.023 0.000 0.951 38 Q HN 0.538 nan 8.270 nan 0.000 0.469 39 C N -0.793 118.463 119.300 -0.073 0.000 2.626 39 C HA 0.115 4.577 4.460 0.003 0.000 0.266 39 C C 2.275 177.204 174.990 -0.102 0.000 1.317 39 C CA -0.179 58.776 59.018 -0.104 0.000 1.716 39 C CB -1.422 26.211 27.740 -0.180 0.000 1.819 39 C HN 0.842 nan 8.230 nan 0.000 0.578 40 C N 0.058 119.310 119.300 -0.080 0.000 2.594 40 C HA 0.221 4.682 4.460 0.003 0.000 0.265 40 C C 1.406 176.348 174.990 -0.079 0.000 1.351 40 C CA -0.128 58.833 59.018 -0.094 0.000 1.744 40 C CB -1.741 25.978 27.740 -0.035 0.000 1.890 40 C HN 0.574 nan 8.230 nan 0.000 0.551 41 V N 2.917 122.798 119.914 -0.054 0.000 2.421 41 V HA 0.366 4.488 4.120 0.003 0.000 0.271 41 V C 0.166 176.204 176.094 -0.094 0.000 1.031 41 V CA 0.527 62.757 62.300 -0.118 0.000 1.032 41 V CB -0.118 31.625 31.823 -0.133 0.000 1.009 41 V HN 0.161 nan 8.190 nan 0.000 0.477 42 L N 5.743 126.875 121.223 -0.151 0.000 2.371 42 L HA 0.588 4.930 4.340 0.003 0.000 0.272 42 L C -0.157 176.605 176.870 -0.180 0.000 1.124 42 L CA -0.161 54.654 54.840 -0.042 0.000 0.816 42 L CB 0.347 42.378 42.059 -0.048 0.000 1.129 42 L HN 0.609 nan 8.230 nan 0.000 0.448 43 F N 0.568 120.565 119.950 0.077 0.000 2.538 43 F HA 0.311 4.840 4.527 0.003 0.000 0.325 43 F C 0.487 176.229 175.800 -0.098 0.000 1.066 43 F CA -0.836 57.147 58.000 -0.030 0.000 0.946 43 F CB 1.593 40.558 39.000 -0.058 0.000 1.199 43 F HN 0.382 nan 8.300 nan 0.000 0.473 44 D N 1.835 122.229 120.400 -0.010 0.000 2.313 44 D HA 0.203 4.844 4.640 0.003 0.000 0.239 44 D C -0.096 176.097 176.300 -0.179 0.000 1.142 44 D CA 0.222 54.204 54.000 -0.030 0.000 0.847 44 D CB 0.495 41.285 40.800 -0.017 0.000 1.082 44 D HN 0.353 nan 8.370 nan 0.000 0.480 45 F N 2.120 122.100 119.950 0.051 0.000 2.717 45 F HA 0.047 4.575 4.527 0.003 0.000 0.297 45 F C 1.818 177.629 175.800 0.019 0.000 1.113 45 F CA -0.132 57.879 58.000 0.019 0.000 1.319 45 F CB 0.511 39.502 39.000 -0.015 0.000 1.097 45 F HN 0.260 nan 8.300 nan 0.000 0.595 46 V N -1.557 118.466 119.914 0.181 0.000 2.543 46 V HA -0.112 4.010 4.120 0.003 0.000 0.232 46 V C 2.266 178.401 176.094 0.068 0.000 1.087 46 V CA 1.476 63.843 62.300 0.112 0.000 1.113 46 V CB -0.842 31.036 31.823 0.091 0.000 0.779 46 V HN 0.250 nan 8.190 nan 0.000 0.495 47 S N -0.235 115.495 115.700 0.051 0.000 2.359 47 S HA -0.207 4.265 4.470 0.003 0.000 0.222 47 S C 0.999 175.614 174.600 0.025 0.000 1.038 47 S CA 2.021 60.240 58.200 0.031 0.000 1.051 47 S CB -0.352 62.861 63.200 0.022 0.000 0.944 47 S HN 0.602 nan 8.310 nan 0.000 0.433 48 D N 0.426 120.838 120.400 0.020 0.000 2.477 48 D HA 0.398 5.040 4.640 0.003 0.000 0.239 48 D C -2.180 174.125 176.300 0.009 0.000 1.102 48 D CA -2.232 51.776 54.000 0.013 0.000 0.901 48 D CB 1.643 42.448 40.800 0.008 0.000 1.026 48 D HN 0.177 nan 8.370 nan 0.000 0.515 49 P HA 0.096 nan 4.420 nan 0.000 0.236 49 P C 1.150 178.459 177.300 0.016 0.000 1.177 49 P CA 0.348 63.471 63.100 0.038 0.000 0.773 49 P CB 0.553 32.285 31.700 0.054 0.000 0.878 50 L N -1.265 119.960 121.223 0.004 0.000 2.693 50 L HA 0.156 4.498 4.340 0.003 0.000 0.235 50 L C 1.019 177.879 176.870 -0.016 0.000 1.127 50 L CA -0.062 54.775 54.840 -0.005 0.000 0.914 50 L CB -0.120 41.940 42.059 0.001 0.000 1.193 50 L HN -0.073 nan 8.230 nan 0.000 0.502 51 S N -1.265 114.429 115.700 -0.011 0.000 2.592 51 S HA 0.113 4.585 4.470 0.003 0.000 0.271 51 S C 0.394 175.001 174.600 0.012 0.000 1.326 51 S CA -0.490 57.720 58.200 0.017 0.000 1.024 51 S CB 0.968 64.192 63.200 0.039 0.000 0.921 51 S HN 0.316 nan 8.310 nan 0.000 0.527 52 D N 0.171 120.623 120.400 0.086 0.000 2.983 52 D HA -0.117 4.525 4.640 0.003 0.000 0.225 52 D C 0.927 177.134 176.300 -0.155 0.000 1.174 52 D CA 0.673 54.770 54.000 0.161 0.000 0.831 52 D CB -1.198 39.919 40.800 0.530 0.000 1.104 52 D HN 0.410 nan 8.370 nan 0.000 0.421 53 L N 0.176 121.274 121.223 -0.208 0.000 2.021 53 L HA -0.218 4.123 4.340 0.003 0.000 0.215 53 L C 2.481 179.164 176.870 -0.312 0.000 1.074 53 L CA 2.010 56.720 54.840 -0.217 0.000 0.760 53 L CB -1.204 40.754 42.059 -0.169 0.000 0.889 53 L HN 0.246 nan 8.230 nan 0.000 0.433 54 K N -0.890 119.186 120.400 -0.540 0.000 2.026 54 K HA -0.203 4.119 4.320 0.003 0.000 0.208 54 K C 2.089 178.414 176.600 -0.458 0.000 1.048 54 K CA 2.079 57.991 56.287 -0.625 0.000 0.929 54 K CB -0.347 31.524 32.500 -1.049 0.000 0.713 54 K HN 0.389 nan 8.250 nan 0.000 0.439 55 W N 1.207 122.434 121.300 -0.122 0.000 2.518 55 W HA 0.034 4.696 4.660 0.002 0.000 0.273 55 W C 1.883 178.071 176.519 -0.552 0.000 1.247 55 W CA -0.146 57.081 57.345 -0.197 0.000 1.288 55 W CB -0.091 29.387 29.460 0.030 0.000 1.107 55 W HN -0.074 nan 8.180 nan 0.000 0.586 56 K N 0.902 121.026 120.400 -0.459 0.000 2.032 56 K HA -0.260 4.062 4.320 0.003 0.000 0.209 56 K C 1.931 178.486 176.600 -0.074 0.000 1.048 56 K CA 2.075 58.146 56.287 -0.360 0.000 0.927 56 K CB -0.308 32.063 32.500 -0.216 0.000 0.712 56 K HN -0.020 nan 8.250 nan 0.000 0.441 57 E N 0.921 121.071 120.200 -0.084 0.000 2.085 57 E HA -0.161 4.191 4.350 0.003 0.000 0.194 57 E C 1.743 178.308 176.600 -0.057 0.000 0.994 57 E CA 1.387 57.761 56.400 -0.044 0.000 0.801 57 E CB -0.219 29.441 29.700 -0.067 0.000 0.743 57 E HN 0.059 nan 8.360 nan 0.000 0.453 58 V N 1.123 121.002 119.914 -0.059 0.000 2.252 58 V HA -0.308 3.814 4.120 0.003 0.000 0.249 58 V C 2.571 178.621 176.094 -0.073 0.000 1.056 58 V CA 2.381 64.668 62.300 -0.021 0.000 1.022 58 V CB -0.688 31.182 31.823 0.077 0.000 0.641 58 V HN 0.317 nan 8.190 nan 0.000 0.445 59 K N -0.074 120.230 120.400 -0.160 0.000 2.026 59 K HA -0.225 4.097 4.320 0.003 0.000 0.208 59 K C 2.514 178.946 176.600 -0.280 0.000 1.048 59 K CA 1.542 57.672 56.287 -0.262 0.000 0.929 59 K CB -0.245 31.974 32.500 -0.469 0.000 0.713 59 K HN 0.222 nan 8.250 nan 0.000 0.439 60 R N 0.327 120.687 120.500 -0.232 0.000 2.096 60 R HA -0.186 4.156 4.340 0.003 0.000 0.240 60 R C 2.070 178.332 176.300 -0.064 0.000 1.139 60 R CA 1.775 57.823 56.100 -0.087 0.000 0.952 60 R CB -0.417 29.920 30.300 0.062 0.000 0.854 60 R HN 0.327 nan 8.270 nan 0.000 0.436 61 A N 0.345 123.135 122.820 -0.051 0.000 1.930 61 A HA -0.039 4.282 4.320 0.003 0.000 0.217 61 A C 2.341 179.902 177.584 -0.040 0.000 1.175 61 A CA 1.571 53.589 52.037 -0.031 0.000 0.627 61 A CB -0.568 18.419 19.000 -0.021 0.000 0.815 61 A HN 0.512 nan 8.150 nan 0.000 0.443 62 A N 0.441 123.222 122.820 -0.065 0.000 1.902 62 A HA -0.041 4.280 4.320 0.003 0.000 0.217 62 A C 2.150 179.686 177.584 -0.080 0.000 1.181 62 A CA 1.612 53.608 52.037 -0.068 0.000 0.623 62 A CB -0.715 18.238 19.000 -0.078 0.000 0.818 62 A HN 0.966 nan 8.150 nan 0.000 0.443 63 L N -3.542 117.611 121.223 -0.115 0.000 2.375 63 L HA 0.183 4.524 4.340 0.003 0.000 0.215 63 L C 2.240 179.088 176.870 -0.036 0.000 1.108 63 L CA 1.241 56.000 54.840 -0.134 0.000 0.830 63 L CB -0.565 41.362 42.059 -0.221 0.000 0.959 63 L HN 0.226 nan 8.230 nan 0.000 0.457 64 S N 1.659 117.349 115.700 -0.017 0.000 2.353 64 S HA -0.281 4.190 4.470 0.003 0.000 0.222 64 S C 1.967 176.609 174.600 0.069 0.000 1.035 64 S CA 2.050 60.269 58.200 0.031 0.000 1.025 64 S CB -0.330 62.881 63.200 0.019 0.000 0.902 64 S HN 0.829 nan 8.310 nan 0.000 0.440 65 E N -0.044 120.185 120.200 0.049 0.000 2.204 65 E HA -0.112 4.240 4.350 0.003 0.000 0.194 65 E C 2.086 178.760 176.600 0.124 0.000 0.989 65 E CA 1.065 57.508 56.400 0.072 0.000 0.824 65 E CB -0.344 29.372 29.700 0.027 0.000 0.756 65 E HN 0.543 nan 8.360 nan 0.000 0.477 66 M N 0.676 120.347 119.600 0.118 0.000 2.319 66 M HA -0.079 4.403 4.480 0.003 0.000 0.265 66 M C 2.042 178.605 176.300 0.438 0.000 1.068 66 M CA 0.708 56.145 55.300 0.229 0.000 1.118 66 M CB 0.195 32.868 32.600 0.122 0.000 1.395 66 M HN 0.076 nan 8.290 nan 0.000 0.435 67 V N 0.379 120.511 119.914 0.364 0.000 2.221 67 V HA -0.269 3.853 4.120 0.003 0.000 0.242 67 V C 2.003 178.216 176.094 0.197 0.000 1.041 67 V CA 1.954 64.455 62.300 0.335 0.000 0.995 67 V CB -0.722 31.243 31.823 0.237 0.000 0.635 67 V HN 0.443 nan 8.190 nan 0.000 0.448 68 E N -1.028 119.276 120.200 0.173 0.000 2.136 68 E HA -0.324 4.028 4.350 0.003 0.000 0.202 68 E C 2.026 178.737 176.600 0.185 0.000 1.019 68 E CA 2.273 58.783 56.400 0.183 0.000 0.819 68 E CB -0.331 29.486 29.700 0.195 0.000 0.739 68 E HN 0.743 nan 8.360 nan 0.000 0.458 69 Y N 0.600 120.932 120.300 0.054 0.000 2.049 69 Y HA -0.309 4.243 4.550 0.003 0.000 0.277 69 Y C 2.445 178.326 175.900 -0.031 0.000 1.143 69 Y CA 2.215 60.303 58.100 -0.020 0.000 1.115 69 Y CB -0.369 38.016 38.460 -0.125 0.000 0.975 69 Y HN 0.051 nan 8.280 nan 0.000 0.487 70 I N -0.440 120.114 120.570 -0.027 0.000 2.676 70 I HA -0.039 4.132 4.170 0.003 0.000 0.259 70 I C 2.359 178.390 176.117 -0.143 0.000 1.194 70 I CA 2.319 63.546 61.300 -0.123 0.000 1.473 70 I CB -2.301 35.753 38.000 0.089 0.000 1.096 70 I HN 0.588 nan 8.210 nan 0.000 0.443 71 T N -0.747 113.734 114.554 -0.123 0.000 2.612 71 T HA -0.221 4.131 4.350 0.003 0.000 0.259 71 T C 2.015 176.550 174.700 -0.274 0.000 1.065 71 T CA 1.784 63.744 62.100 -0.233 0.000 1.167 71 T CB -0.738 67.930 68.868 -0.334 0.000 0.863 71 T HN 0.658 nan 8.240 nan 0.000 0.407 72 H N 1.224 120.253 119.070 -0.069 0.000 2.372 72 H HA 0.066 4.623 4.556 0.003 0.000 0.301 72 H C 0.812 176.075 175.328 -0.108 0.000 1.065 72 H CA 0.658 56.664 56.048 -0.070 0.000 1.364 72 H CB -0.319 29.416 29.762 -0.045 0.000 1.406 72 H HN 0.396 nan 8.280 nan 0.000 0.521 73 N N 0.955 119.612 118.700 -0.071 0.000 2.288 73 N HA 0.140 4.881 4.740 0.003 0.000 0.237 73 N C 0.316 175.729 175.510 -0.162 0.000 1.311 73 N CA 0.140 53.091 53.050 -0.166 0.000 0.909 73 N CB 1.197 39.462 38.487 -0.370 0.000 1.167 73 N HN 0.154 nan 8.380 nan 0.000 0.476 74 R N 0.024 120.440 120.500 -0.140 0.000 2.739 74 R HA 0.306 4.647 4.340 0.003 0.000 0.271 74 R C -1.033 175.219 176.300 -0.081 0.000 1.010 74 R CA -0.568 55.471 56.100 -0.102 0.000 0.897 74 R CB 0.964 31.225 30.300 -0.065 0.000 1.236 74 R HN 0.662 nan 8.270 nan 0.000 0.466 75 N N 0.639 119.307 118.700 -0.053 0.000 2.780 75 N HA -0.142 4.600 4.740 0.003 0.000 0.248 75 N C 0.123 175.633 175.510 0.001 0.000 1.102 75 N CA 0.912 53.950 53.050 -0.020 0.000 0.697 75 N CB -0.841 37.639 38.487 -0.011 0.000 1.028 75 N HN 0.319 nan 8.380 nan 0.000 0.554 76 V N -0.455 119.455 119.914 -0.007 0.000 3.570 76 V HA 0.214 4.336 4.120 0.003 0.000 0.257 76 V C 1.845 178.032 176.094 0.155 0.000 1.272 76 V CA 1.044 63.379 62.300 0.059 0.000 1.079 76 V CB 0.322 32.116 31.823 -0.048 0.000 0.829 76 V HN 0.432 nan 8.190 nan 0.000 0.454 77 I N 2.042 122.660 120.570 0.081 0.000 2.734 77 I HA 0.612 4.784 4.170 0.003 0.000 0.301 77 I C 0.923 177.120 176.117 0.133 0.000 1.127 77 I CA 0.849 62.169 61.300 0.034 0.000 2.292 77 I CB -1.925 35.987 38.000 -0.146 0.000 1.590 77 I HN 0.400 nan 8.210 nan 0.000 1.053 78 T N 0.395 115.064 114.554 0.192 0.000 2.882 78 T HA 0.341 4.693 4.350 0.003 0.000 0.287 78 T C 1.157 176.051 174.700 0.324 0.000 1.014 78 T CA -0.018 62.210 62.100 0.214 0.000 1.049 78 T CB 0.235 69.205 68.868 0.169 0.000 1.001 78 T HN 0.682 nan 8.240 nan 0.000 0.525 79 E N 1.133 121.478 120.200 0.242 0.000 2.147 79 E HA -0.132 4.219 4.350 0.003 0.000 0.199 79 E C -0.440 176.303 176.600 0.239 0.000 1.005 79 E CA 1.682 58.205 56.400 0.205 0.000 0.810 79 E CB -0.542 29.194 29.700 0.060 0.000 0.736 79 E HN 0.607 nan 8.360 nan 0.000 0.460 80 P HA -0.078 nan 4.420 nan 0.000 0.227 80 P C 1.500 178.845 177.300 0.076 0.000 1.161 80 P CA 0.878 64.038 63.100 0.100 0.000 0.788 80 P CB -0.218 31.523 31.700 0.069 0.000 0.822 81 I N -5.489 115.155 120.570 0.123 0.000 3.111 81 I HA -0.048 4.123 4.170 0.003 0.000 0.272 81 I C 2.230 178.356 176.117 0.014 0.000 1.268 81 I CA 0.484 61.793 61.300 0.015 0.000 1.467 81 I CB -1.527 36.489 38.000 0.025 0.000 1.087 81 I HN -0.280 nan 8.210 nan 0.000 0.467 82 Y N 2.234 122.550 120.300 0.026 0.000 2.014 82 Y HA -0.103 4.448 4.550 0.003 0.000 0.270 82 Y C 0.090 175.827 175.900 -0.272 0.000 1.145 82 Y CA 2.298 60.416 58.100 0.031 0.000 1.106 82 Y CB -2.517 35.954 38.460 0.018 0.000 0.968 82 Y HN 0.177 nan 8.280 nan 0.000 0.484 83 P HA -0.198 nan 4.420 nan 0.000 0.217 83 P C 1.134 178.310 177.300 -0.206 0.000 1.148 83 P CA 1.980 64.711 63.100 -0.616 0.000 0.828 83 P CB 0.111 31.430 31.700 -0.634 0.000 0.783 84 E N -0.411 119.690 120.200 -0.166 0.000 2.150 84 E HA -0.084 4.268 4.350 0.003 0.000 0.193 84 E C 1.971 178.508 176.600 -0.105 0.000 0.985 84 E CA 0.618 56.943 56.400 -0.125 0.000 0.814 84 E CB -0.871 28.722 29.700 -0.178 0.000 0.752 84 E HN -0.014 nan 8.360 nan 0.000 0.466 85 V N -0.779 119.040 119.914 -0.159 0.000 2.302 85 V HA -0.173 3.949 4.120 0.003 0.000 0.243 85 V C 2.220 178.279 176.094 -0.058 0.000 1.036 85 V CA 1.247 63.437 62.300 -0.184 0.000 1.020 85 V CB -0.286 31.182 31.823 -0.592 0.000 0.657 85 V HN 0.129 nan 8.190 nan 0.000 0.453 86 V N 0.354 120.252 119.914 -0.027 0.000 2.332 86 V HA -0.347 3.774 4.120 0.003 0.000 0.248 86 V C 2.430 178.596 176.094 0.120 0.000 1.055 86 V CA 2.724 65.062 62.300 0.064 0.000 1.038 86 V CB -0.939 30.922 31.823 0.064 0.000 0.651 86 V HN 0.810 nan 8.190 nan 0.000 0.450 87 H N -0.859 118.216 119.070 0.008 0.000 2.389 87 H HA -0.159 4.399 4.556 0.003 0.000 0.299 87 H C 2.193 177.492 175.328 -0.049 0.000 1.081 87 H CA 2.105 58.156 56.048 0.005 0.000 1.345 87 H CB -0.119 29.631 29.762 -0.020 0.000 1.393 87 H HN 0.229 nan 8.280 nan 0.000 0.520 88 M N -0.437 119.088 119.600 -0.125 0.000 2.117 88 M HA -0.159 4.322 4.480 0.003 0.000 0.262 88 M C 1.832 177.978 176.300 -0.257 0.000 1.065 88 M CA 1.493 56.664 55.300 -0.214 0.000 1.114 88 M CB -0.667 31.842 32.600 -0.151 0.000 1.361 88 M HN 0.448 nan 8.290 nan 0.000 0.408 89 F N 0.946 120.688 119.950 -0.346 0.000 2.051 89 F HA -0.169 4.360 4.527 0.003 0.000 0.296 89 F C 2.363 177.763 175.800 -0.668 0.000 1.122 89 F CA 2.292 59.996 58.000 -0.494 0.000 1.201 89 F CB -0.713 37.916 39.000 -0.619 0.000 0.978 89 F HN 0.216 nan 8.300 nan 0.000 0.472 90 A N -0.013 122.518 122.820 -0.483 0.000 1.892 90 A HA -0.199 4.123 4.320 0.003 0.000 0.218 90 A C 2.237 179.474 177.584 -0.577 0.000 1.188 90 A CA 2.359 53.919 52.037 -0.794 0.000 0.631 90 A CB -1.509 17.397 19.000 -0.157 0.000 0.822 90 A HN 0.309 nan 8.150 nan 0.000 0.447 91 V N 0.786 120.423 119.914 -0.461 0.000 2.594 91 V HA -0.224 3.898 4.120 0.003 0.000 0.253 91 V C 2.158 178.057 176.094 -0.324 0.000 1.069 91 V CA 2.002 64.090 62.300 -0.354 0.000 1.082 91 V CB -0.871 30.700 31.823 -0.420 0.000 0.680 91 V HN 0.567 nan 8.190 nan 0.000 0.469 92 N N -0.900 117.537 118.700 -0.439 0.000 2.305 92 N HA 0.026 4.768 4.740 0.003 0.000 0.179 92 N C 1.708 176.932 175.510 -0.477 0.000 1.019 92 N CA 1.041 53.851 53.050 -0.400 0.000 0.869 92 N CB 0.076 38.311 38.487 -0.420 0.000 1.000 92 N HN 0.319 nan 8.380 nan 0.000 0.431 93 M N -0.190 118.938 119.600 -0.787 0.000 2.325 93 M HA 0.178 4.659 4.480 0.003 0.000 0.265 93 M C 0.025 176.158 176.300 -0.277 0.000 1.094 93 M CA 0.682 55.520 55.300 -0.770 0.000 1.161 93 M CB -0.026 31.654 32.600 -1.534 0.000 1.358 93 M HN -0.074 nan 8.290 nan 0.000 0.446 94 F N 2.277 122.043 119.950 -0.307 0.000 2.619 94 F HA 0.261 4.790 4.527 0.003 0.000 0.350 94 F C 0.181 175.913 175.800 -0.112 0.000 1.259 94 F CA -1.037 56.859 58.000 -0.174 0.000 1.204 94 F CB -0.356 38.561 39.000 -0.138 0.000 1.556 94 F HN 0.014 nan 8.300 nan 0.000 0.650 95 R N -0.530 120.024 120.500 0.089 0.000 2.902 95 R HA 0.567 4.909 4.340 0.003 0.000 0.258 95 R C -0.577 175.748 176.300 0.041 0.000 1.071 95 R CA -1.062 55.066 56.100 0.046 0.000 1.024 95 R CB -0.134 30.178 30.300 0.020 0.000 1.184 95 R HN -0.004 nan 8.270 nan 0.000 0.492 96 T N 1.853 116.424 114.554 0.028 0.000 2.851 96 T HA 0.223 4.575 4.350 0.003 0.000 0.298 96 T C 0.022 174.736 174.700 0.023 0.000 0.977 96 T CA -0.535 61.578 62.100 0.022 0.000 1.126 96 T CB 0.297 69.175 68.868 0.016 0.000 0.916 96 T HN 0.078 nan 8.240 nan 0.000 0.529 97 L N 5.633 126.869 121.223 0.022 0.000 2.456 97 L HA 0.314 4.656 4.340 0.003 0.000 0.272 97 L C -1.213 175.665 176.870 0.015 0.000 1.189 97 L CA -1.799 53.054 54.840 0.021 0.000 0.846 97 L CB -0.696 41.375 42.059 0.019 0.000 1.111 97 L HN 0.521 nan 8.230 nan 0.000 0.475 98 P HA 0.345 nan 4.420 nan 0.000 0.277 98 P C -2.561 174.739 177.300 -0.001 0.000 1.271 98 P CA -1.322 61.784 63.100 0.009 0.000 0.795 98 P CB -0.563 31.145 31.700 0.012 0.000 1.101 99 P HA 0.005 nan 4.420 nan 0.000 0.266 99 P C 0.222 177.507 177.300 -0.025 0.000 1.193 99 P CA 0.197 63.284 63.100 -0.023 0.000 0.770 99 P CB 0.057 31.743 31.700 -0.024 0.000 0.836 100 S N 1.304 116.978 115.700 -0.044 0.000 2.558 100 S HA -0.012 4.460 4.470 0.003 0.000 0.293 100 S C 1.072 175.648 174.600 -0.040 0.000 1.292 100 S CA 0.086 58.263 58.200 -0.039 0.000 1.063 100 S CB -0.198 62.950 63.200 -0.087 0.000 0.831 100 S HN 0.372 nan 8.310 nan 0.000 0.499 101 S N 3.810 119.495 115.700 -0.026 0.000 2.575 101 S HA 0.135 4.607 4.470 0.003 0.000 0.215 101 S C 0.157 174.725 174.600 -0.053 0.000 0.966 101 S CA -0.288 57.892 58.200 -0.032 0.000 0.911 101 S CB -0.180 63.008 63.200 -0.019 0.000 0.780 101 S HN 0.762 nan 8.310 nan 0.000 0.514 102 N N 2.858 121.518 118.700 -0.067 0.000 2.362 102 N HA 0.368 5.109 4.740 0.003 0.000 0.298 102 N C -3.090 172.286 175.510 -0.222 0.000 1.048 102 N CA -1.548 51.432 53.050 -0.117 0.000 0.858 102 N CB 0.618 39.067 38.487 -0.064 0.000 1.218 102 N HN 0.013 nan 8.380 nan 0.000 0.488 103 P HA 0.020 nan 4.420 nan 0.000 0.266 103 P C -0.083 176.797 177.300 -0.700 0.000 1.195 103 P CA 0.140 62.834 63.100 -0.676 0.000 0.768 103 P CB 0.294 31.242 31.700 -1.254 0.000 0.838 104 T N -1.089 113.220 114.554 -0.408 0.000 2.940 104 T HA 0.804 5.156 4.350 0.003 0.000 0.288 104 T C 0.202 174.966 174.700 0.107 0.000 1.033 104 T CA -0.336 61.684 62.100 -0.132 0.000 1.033 104 T CB 1.769 70.592 68.868 -0.075 0.000 1.079 104 T HN 0.800 nan 8.240 nan 0.000 0.496 105 G N -0.692 108.260 108.800 0.252 0.000 2.339 105 G HA2 0.478 4.439 3.960 0.003 0.000 0.381 105 G HA3 0.478 4.439 3.960 0.003 0.000 0.381 105 G C 0.423 175.474 174.900 0.252 0.000 1.400 105 G CA -0.233 45.044 45.100 0.295 0.000 1.002 105 G HN 1.144 nan 8.290 nan 0.000 0.633 106 A N -0.373 122.514 122.820 0.112 0.000 2.067 106 A HA 0.153 4.475 4.320 0.003 0.000 0.219 106 A C 1.867 179.441 177.584 -0.016 0.000 1.158 106 A CA 2.158 54.219 52.037 0.040 0.000 0.661 106 A CB -0.287 18.717 19.000 0.008 0.000 0.801 106 A HN 1.097 nan 8.150 nan 0.000 0.452 107 E N -0.861 119.264 120.200 -0.124 0.000 2.479 107 E HA 0.085 4.436 4.350 0.003 0.000 0.193 107 E C -0.828 175.483 176.600 -0.482 0.000 1.049 107 E CA -0.245 55.959 56.400 -0.327 0.000 0.870 107 E CB -0.265 29.164 29.700 -0.452 0.000 0.944 107 E HN 0.490 nan 8.360 nan 0.000 0.492 108 F N 1.466 121.429 119.950 0.021 0.000 2.458 108 F HA 0.313 4.842 4.527 0.003 0.000 0.336 108 F C 0.092 175.911 175.800 0.033 0.000 1.114 108 F CA -1.326 56.690 58.000 0.027 0.000 0.987 108 F CB 1.469 40.489 39.000 0.032 0.000 1.130 108 F HN -0.242 nan 8.300 nan 0.000 0.458 109 D N 5.166 125.685 120.400 0.198 0.000 2.359 109 D HA 0.271 4.913 4.640 0.003 0.000 0.230 109 D C -1.612 174.769 176.300 0.135 0.000 1.118 109 D CA -2.565 51.516 54.000 0.135 0.000 0.844 109 D CB 1.532 42.385 40.800 0.088 0.000 1.059 109 D HN 0.107 nan 8.370 nan 0.000 0.493 110 P HA -0.153 nan 4.420 nan 0.000 0.223 110 P C 0.803 178.143 177.300 0.067 0.000 1.144 110 P CA 0.767 63.925 63.100 0.097 0.000 0.783 110 P CB 0.490 32.247 31.700 0.096 0.000 0.771 111 E N 0.480 120.716 120.200 0.059 0.000 2.150 111 E HA -0.151 4.200 4.350 0.003 0.000 0.193 111 E C 1.306 177.931 176.600 0.041 0.000 0.985 111 E CA 0.993 57.416 56.400 0.039 0.000 0.814 111 E CB -0.152 29.567 29.700 0.031 0.000 0.752 111 E HN 0.550 nan 8.360 nan 0.000 0.466 112 E N 0.957 121.193 120.200 0.059 0.000 2.465 112 E HA 0.018 4.370 4.350 0.003 0.000 0.191 112 E C -0.355 176.282 176.600 0.061 0.000 1.053 112 E CA -0.228 56.208 56.400 0.060 0.000 0.869 112 E CB 0.300 30.046 29.700 0.076 0.000 0.977 112 E HN 0.074 nan 8.360 nan 0.000 0.483 113 D N 2.457 122.889 120.400 0.053 0.000 2.425 113 D HA 0.033 4.675 4.640 0.003 0.000 0.247 113 D C 0.434 176.744 176.300 0.018 0.000 1.147 113 D CA 0.350 54.371 54.000 0.035 0.000 0.879 113 D CB 0.543 41.361 40.800 0.029 0.000 1.179 113 D HN 0.246 nan 8.370 nan 0.000 0.456 114 E N 3.355 123.562 120.200 0.012 0.000 2.465 114 E HA 0.140 4.491 4.350 0.003 0.000 0.260 114 E C -2.165 174.430 176.600 -0.008 0.000 0.980 114 E CA -1.260 55.141 56.400 0.003 0.000 0.927 114 E CB -0.611 29.090 29.700 0.002 0.000 0.934 114 E HN 0.221 nan 8.360 nan 0.000 0.459 115 P HA 0.144 nan 4.420 nan 0.000 0.269 115 P C -0.350 176.929 177.300 -0.034 0.000 1.252 115 P CA 0.125 63.207 63.100 -0.030 0.000 0.780 115 P CB 0.626 32.303 31.700 -0.038 0.000 0.829 116 T N 4.494 119.027 114.554 -0.036 0.000 2.770 116 T HA 0.469 4.820 4.350 0.003 0.000 0.297 116 T C -0.229 174.441 174.700 -0.050 0.000 0.997 116 T CA -0.701 61.379 62.100 -0.033 0.000 0.949 116 T CB -0.219 68.637 68.868 -0.020 0.000 0.941 116 T HN 0.126 nan 8.240 nan 0.000 0.457 117 L N 3.321 124.510 121.223 -0.057 0.000 2.343 117 L HA 0.535 4.877 4.340 0.003 0.000 0.275 117 L C 0.524 177.358 176.870 -0.059 0.000 1.056 117 L CA -1.138 53.648 54.840 -0.090 0.000 0.804 117 L CB 1.259 43.256 42.059 -0.105 0.000 1.203 117 L HN 0.602 nan 8.230 nan 0.000 0.440 118 E N 1.585 121.740 120.200 -0.075 0.000 2.220 118 E HA 0.116 4.467 4.350 0.003 0.000 0.272 118 E C 0.557 177.173 176.600 0.026 0.000 1.099 118 E CA 0.181 56.583 56.400 0.004 0.000 0.907 118 E CB 1.406 31.143 29.700 0.062 0.000 1.022 118 E HN 0.582 nan 8.360 nan 0.000 0.428 119 A N 4.433 127.259 122.820 0.009 0.000 2.119 119 A HA 0.039 4.360 4.320 0.003 0.000 0.217 119 A C 1.706 179.154 177.584 -0.227 0.000 1.153 119 A CA 1.191 53.214 52.037 -0.023 0.000 0.692 119 A CB -0.140 18.892 19.000 0.053 0.000 0.799 119 A HN 0.631 nan 8.150 nan 0.000 0.458 120 A N -1.839 120.825 122.820 -0.261 0.000 2.462 120 A HA 0.182 4.503 4.320 0.003 0.000 0.261 120 A C 1.360 178.658 177.584 -0.476 0.000 1.323 120 A CA -0.281 51.315 52.037 -0.736 0.000 0.913 120 A CB -0.836 18.030 19.000 -0.224 0.000 1.028 120 A HN 0.780 nan 8.150 nan 0.000 0.511 121 W N 1.519 122.577 121.300 -0.403 0.000 2.350 121 W HA -0.125 4.537 4.660 0.003 0.000 0.289 121 W C -1.486 174.910 176.519 -0.205 0.000 1.215 121 W CA 1.770 58.989 57.345 -0.211 0.000 1.236 121 W CB -0.797 28.600 29.460 -0.106 0.000 1.130 121 W HN 0.318 nan 8.180 nan 0.000 0.541 122 P HA -0.242 nan 4.420 nan 0.000 0.219 122 P C 1.113 178.310 177.300 -0.173 0.000 1.161 122 P CA 2.472 65.405 63.100 -0.278 0.000 0.909 122 P CB -0.372 31.101 31.700 -0.380 0.000 0.793 123 H N -1.972 116.908 119.070 -0.317 0.000 2.399 123 H HA 0.137 4.695 4.556 0.003 0.000 0.300 123 H C 2.119 177.230 175.328 -0.361 0.000 1.048 123 H CA 0.631 56.541 56.048 -0.231 0.000 1.370 123 H CB -1.142 28.583 29.762 -0.062 0.000 1.428 123 H HN 0.067 nan 8.280 nan 0.000 0.534 124 L N 0.551 121.583 121.223 -0.318 0.000 2.042 124 L HA -0.244 4.098 4.340 0.003 0.000 0.210 124 L C 2.639 179.049 176.870 -0.766 0.000 1.076 124 L CA 1.641 56.203 54.840 -0.463 0.000 0.749 124 L CB -0.533 41.403 42.059 -0.205 0.000 0.893 124 L HN 0.292 nan 8.230 nan 0.000 0.432 125 Q N 0.689 119.709 119.800 -1.300 0.000 2.045 125 Q HA -0.246 4.095 4.340 0.003 0.000 0.206 125 Q C 2.282 177.925 176.000 -0.596 0.000 0.991 125 Q CA 1.942 56.983 55.803 -1.270 0.000 0.851 125 Q CB -0.178 27.856 28.738 -1.172 0.000 0.911 125 Q HN 0.492 nan 8.270 nan 0.000 0.418 126 L N -0.329 120.663 121.223 -0.384 0.000 2.217 126 L HA -0.113 4.229 4.340 0.003 0.000 0.211 126 L C 2.317 179.126 176.870 -0.101 0.000 1.107 126 L CA 0.306 55.047 54.840 -0.165 0.000 0.783 126 L CB -0.184 41.810 42.059 -0.108 0.000 0.919 126 L HN 0.143 nan 8.230 nan 0.000 0.442 127 V N -1.114 118.669 119.914 -0.218 0.000 2.358 127 V HA -0.309 3.812 4.120 0.003 0.000 0.246 127 V C 2.175 178.248 176.094 -0.035 0.000 1.047 127 V CA 1.805 64.007 62.300 -0.164 0.000 1.035 127 V CB -0.670 30.917 31.823 -0.395 0.000 0.658 127 V HN 0.320 nan 8.190 nan 0.000 0.452 128 Y N 1.025 121.183 120.300 -0.237 0.000 2.114 128 Y HA -0.226 4.325 4.550 0.003 0.000 0.284 128 Y C 2.923 178.708 175.900 -0.192 0.000 1.143 128 Y CA 1.945 59.858 58.100 -0.311 0.000 1.135 128 Y CB -0.702 37.093 38.460 -1.107 0.000 0.980 128 Y HN 0.330 nan 8.280 nan 0.000 0.499 129 E N 0.359 120.478 120.200 -0.136 0.000 2.130 129 E HA -0.281 4.070 4.350 0.003 0.000 0.196 129 E C 1.782 178.514 176.600 0.220 0.000 0.998 129 E CA 1.661 58.154 56.400 0.154 0.000 0.806 129 E CB -1.417 28.376 29.700 0.155 0.000 0.738 129 E HN 0.587 nan 8.360 nan 0.000 0.459 130 F N -0.315 119.693 119.950 0.096 0.000 2.060 130 F HA 0.029 4.557 4.527 0.003 0.000 0.295 130 F C 2.168 178.094 175.800 0.211 0.000 1.120 130 F CA 1.789 59.872 58.000 0.139 0.000 1.205 130 F CB -0.447 38.619 39.000 0.109 0.000 0.986 130 F HN 0.209 nan 8.300 nan 0.000 0.470 131 F N 0.605 120.650 119.950 0.158 0.000 2.307 131 F HA -0.179 4.350 4.527 0.003 0.000 0.301 131 F C 1.875 177.696 175.800 0.035 0.000 1.076 131 F CA 1.268 59.288 58.000 0.034 0.000 1.383 131 F CB -0.392 38.668 39.000 0.100 0.000 1.055 131 F HN 0.049 nan 8.300 nan 0.000 0.526 132 L N -0.799 120.495 121.223 0.119 0.000 2.044 132 L HA -0.168 4.174 4.340 0.003 0.000 0.205 132 L C 2.594 179.401 176.870 -0.106 0.000 1.075 132 L CA 1.053 55.925 54.840 0.053 0.000 0.747 132 L CB -0.378 41.824 42.059 0.239 0.000 0.903 132 L HN -0.071 nan 8.230 nan 0.000 0.435 133 R N -0.586 119.851 120.500 -0.105 0.000 2.081 133 R HA -0.215 4.127 4.340 0.003 0.000 0.235 133 R C 2.028 178.168 176.300 -0.267 0.000 1.131 133 R CA 1.561 57.562 56.100 -0.166 0.000 0.960 133 R CB -0.804 29.418 30.300 -0.131 0.000 0.856 133 R HN 0.238 nan 8.270 nan 0.000 0.436 134 F N 0.321 119.934 119.950 -0.561 0.000 2.192 134 F HA -0.191 4.338 4.527 0.003 0.000 0.301 134 F C 1.523 176.963 175.800 -0.599 0.000 1.079 134 F CA 1.441 59.094 58.000 -0.579 0.000 1.303 134 F CB -0.013 38.524 39.000 -0.772 0.000 1.024 134 F HN -0.019 nan 8.300 nan 0.000 0.494 135 L N -0.348 120.471 121.223 -0.672 0.000 2.127 135 L HA -0.068 4.274 4.340 0.003 0.000 0.203 135 L C 2.072 178.483 176.870 -0.764 0.000 1.080 135 L CA 1.106 55.333 54.840 -1.022 0.000 0.768 135 L CB -0.427 41.237 42.059 -0.657 0.000 0.924 135 L HN 0.021 nan 8.230 nan 0.000 0.444 136 E N -0.757 119.192 120.200 -0.418 0.000 2.482 136 E HA -0.047 4.305 4.350 0.003 0.000 0.196 136 E C 0.783 177.258 176.600 -0.208 0.000 1.047 136 E CA -0.154 56.090 56.400 -0.261 0.000 0.869 136 E CB 0.241 29.846 29.700 -0.159 0.000 0.836 136 E HN 0.168 nan 8.360 nan 0.000 0.520 137 S N 1.497 117.057 115.700 -0.234 0.000 2.549 137 S HA 0.027 4.499 4.470 0.003 0.000 0.286 137 S C -1.784 172.772 174.600 -0.074 0.000 1.314 137 S CA -1.333 56.782 58.200 -0.142 0.000 1.062 137 S CB 0.736 63.848 63.200 -0.147 0.000 0.865 137 S HN -0.101 nan 8.310 nan 0.000 0.498 138 P HA 0.149 nan 4.420 nan 0.000 0.241 138 P C 0.079 177.368 177.300 -0.018 0.000 1.191 138 P CA 0.413 63.492 63.100 -0.035 0.000 0.771 138 P CB 0.117 31.793 31.700 -0.040 0.000 0.929 139 D N -1.402 118.986 120.400 -0.020 0.000 2.328 139 D HA 0.069 4.710 4.640 0.003 0.000 0.221 139 D C -0.158 176.144 176.300 0.004 0.000 1.072 139 D CA -0.171 53.820 54.000 -0.015 0.000 0.850 139 D CB -0.445 40.338 40.800 -0.028 0.000 0.922 139 D HN 0.137 nan 8.370 nan 0.000 0.516 140 F N 1.595 121.452 119.950 -0.154 0.000 2.438 140 F HA 0.218 4.747 4.527 0.003 0.000 0.356 140 F C 0.084 175.833 175.800 -0.086 0.000 1.099 140 F CA -0.462 57.432 58.000 -0.176 0.000 1.185 140 F CB 0.644 39.457 39.000 -0.311 0.000 1.115 140 F HN -0.321 nan 8.300 nan 0.000 0.526 141 Q N 8.651 128.112 119.800 -0.564 0.000 2.431 141 Q HA 0.267 4.609 4.340 0.003 0.000 0.249 141 Q C -1.869 173.759 176.000 -0.621 0.000 1.025 141 Q CA -1.751 53.785 55.803 -0.445 0.000 0.835 141 Q CB 1.362 29.916 28.738 -0.307 0.000 1.207 141 Q HN 0.418 nan 8.270 nan 0.000 0.490 142 P HA -0.267 nan 4.420 nan 0.000 0.211 142 P C 0.626 177.824 177.300 -0.169 0.000 1.181 142 P CA 1.441 64.327 63.100 -0.357 0.000 0.929 142 P CB 0.103 31.557 31.700 -0.409 0.000 0.789 143 N N -0.627 117.981 118.700 -0.153 0.000 2.626 143 N HA -0.099 4.642 4.740 0.003 0.000 0.193 143 N C 1.014 176.451 175.510 -0.121 0.000 1.213 143 N CA 0.942 53.943 53.050 -0.082 0.000 0.914 143 N CB -0.510 37.930 38.487 -0.079 0.000 0.994 143 N HN 0.173 nan 8.380 nan 0.000 0.447 144 I N 0.357 120.794 120.570 -0.221 0.000 3.172 144 I HA 0.133 4.305 4.170 0.003 0.000 0.278 144 I C 2.321 178.267 176.117 -0.284 0.000 1.174 144 I CA 0.299 61.409 61.300 -0.317 0.000 1.445 144 I CB -1.180 36.513 38.000 -0.511 0.000 1.175 144 I HN 0.111 nan 8.210 nan 0.000 0.447 145 A N 1.966 124.652 122.820 -0.224 0.000 2.014 145 A HA -0.174 4.148 4.320 0.003 0.000 0.218 145 A C 2.204 179.970 177.584 0.302 0.000 1.163 145 A CA 1.315 53.473 52.037 0.201 0.000 0.652 145 A CB -0.547 18.692 19.000 0.400 0.000 0.808 145 A HN 0.538 nan 8.150 nan 0.000 0.449 146 K N 0.481 121.031 120.400 0.250 0.000 2.281 146 K HA -0.151 4.171 4.320 0.003 0.000 0.203 146 K C 1.418 177.993 176.600 -0.041 0.000 1.046 146 K CA 1.667 58.061 56.287 0.179 0.000 0.938 146 K CB -0.272 32.374 32.500 0.242 0.000 0.737 146 K HN 0.381 nan 8.250 nan 0.000 0.458 147 K N -0.186 120.109 120.400 -0.176 0.000 2.209 147 K HA -0.133 4.189 4.320 0.003 0.000 0.204 147 K C 1.129 177.387 176.600 -0.571 0.000 1.048 147 K CA 1.587 57.590 56.287 -0.473 0.000 0.940 147 K CB -0.149 31.855 32.500 -0.826 0.000 0.729 147 K HN 0.309 nan 8.250 nan 0.000 0.451 148 Y N -0.167 120.144 120.300 0.018 0.000 2.539 148 Y HA 0.252 4.804 4.550 0.003 0.000 0.284 148 Y C 0.801 176.648 175.900 -0.088 0.000 1.134 148 Y CA -0.511 57.599 58.100 0.016 0.000 1.251 148 Y CB 0.363 38.869 38.460 0.076 0.000 1.260 148 Y HN -0.182 nan 8.280 nan 0.000 0.528 149 I N 3.639 124.182 120.570 -0.044 0.000 2.293 149 I HA 0.073 4.245 4.170 0.003 0.000 0.299 149 I C -0.671 175.338 176.117 -0.180 0.000 1.153 149 I CA -0.229 60.884 61.300 -0.312 0.000 1.302 149 I CB -0.508 37.208 38.000 -0.474 0.000 1.460 149 I HN 0.205 nan 8.210 nan 0.000 0.552 150 D N 3.831 124.227 120.400 -0.007 0.000 2.525 150 D HA 0.186 4.828 4.640 0.003 0.000 0.249 150 D C 0.642 176.955 176.300 0.022 0.000 1.072 150 D CA -0.777 53.209 54.000 -0.023 0.000 1.067 150 D CB 0.613 41.399 40.800 -0.023 0.000 1.282 150 D HN 0.307 nan 8.370 nan 0.000 0.587 151 Q N -0.543 119.168 119.800 -0.148 0.000 2.133 151 Q HA -0.275 4.066 4.340 0.003 0.000 0.208 151 Q C 1.608 177.595 176.000 -0.023 0.000 0.991 151 Q CA 1.960 57.550 55.803 -0.356 0.000 0.867 151 Q CB -0.329 27.807 28.738 -1.003 0.000 0.911 151 Q HN 0.423 nan 8.270 nan 0.000 0.417 152 K N 0.881 121.290 120.400 0.015 0.000 2.032 152 K HA -0.188 4.134 4.320 0.003 0.000 0.209 152 K C 1.674 178.352 176.600 0.130 0.000 1.048 152 K CA 1.334 57.672 56.287 0.084 0.000 0.927 152 K CB -0.459 32.094 32.500 0.089 0.000 0.712 152 K HN 0.195 nan 8.250 nan 0.000 0.441 153 F N 0.013 120.011 119.950 0.080 0.000 2.134 153 F HA -0.149 4.380 4.527 0.003 0.000 0.299 153 F C 1.800 177.674 175.800 0.124 0.000 1.097 153 F CA 1.292 59.393 58.000 0.168 0.000 1.264 153 F CB -0.320 38.820 39.000 0.232 0.000 1.001 153 F HN -0.137 nan 8.300 nan 0.000 0.479 154 V N 0.374 120.476 119.914 0.314 0.000 2.343 154 V HA -0.284 3.838 4.120 0.003 0.000 0.247 154 V C 2.358 178.529 176.094 0.128 0.000 1.051 154 V CA 1.890 64.350 62.300 0.267 0.000 1.036 154 V CB -0.634 31.415 31.823 0.377 0.000 0.654 154 V HN 0.438 nan 8.190 nan 0.000 0.451 155 L N -0.268 121.043 121.223 0.146 0.000 2.046 155 L HA -0.226 4.116 4.340 0.003 0.000 0.208 155 L C 2.420 179.223 176.870 -0.111 0.000 1.077 155 L CA 1.994 56.873 54.840 0.065 0.000 0.747 155 L CB -0.558 41.578 42.059 0.129 0.000 0.896 155 L HN 0.348 nan 8.230 nan 0.000 0.432 156 Q N -1.171 118.417 119.800 -0.353 0.000 2.297 156 Q HA -0.115 4.226 4.340 0.003 0.000 0.204 156 Q C 2.089 177.673 176.000 -0.693 0.000 0.962 156 Q CA 0.739 56.118 55.803 -0.708 0.000 0.879 156 Q CB -0.078 27.812 28.738 -1.412 0.000 0.947 156 Q HN 0.487 nan 8.270 nan 0.000 0.462 157 L N 0.366 121.319 121.223 -0.451 0.000 2.072 157 L HA -0.114 4.227 4.340 0.003 0.000 0.205 157 L C 1.914 178.895 176.870 0.185 0.000 1.079 157 L CA 1.058 55.895 54.840 -0.005 0.000 0.752 157 L CB -0.302 41.798 42.059 0.067 0.000 0.906 157 L HN 0.295 nan 8.230 nan 0.000 0.436 158 L N 0.443 121.771 121.223 0.174 0.000 2.141 158 L HA -0.171 4.171 4.340 0.003 0.000 0.209 158 L C 2.543 179.581 176.870 0.280 0.000 1.094 158 L CA 1.486 56.498 54.840 0.286 0.000 0.763 158 L CB -0.942 41.171 42.059 0.090 0.000 0.908 158 L HN 0.347 nan 8.230 nan 0.000 0.437 159 E N -0.926 119.344 120.200 0.117 0.000 2.110 159 E HA -0.227 4.125 4.350 0.003 0.000 0.193 159 E C 2.048 178.724 176.600 0.128 0.000 0.988 159 E CA 0.710 57.166 56.400 0.093 0.000 0.804 159 E CB 0.075 29.770 29.700 -0.008 0.000 0.745 159 E HN 0.244 nan 8.360 nan 0.000 0.458 160 L N 0.074 121.372 121.223 0.125 0.000 2.353 160 L HA -0.104 4.237 4.340 0.003 0.000 0.220 160 L C 1.677 178.582 176.870 0.058 0.000 1.133 160 L CA 1.194 56.086 54.840 0.088 0.000 0.798 160 L CB -0.628 41.493 42.059 0.103 0.000 0.922 160 L HN 0.159 nan 8.230 nan 0.000 0.445 161 F N -0.612 119.402 119.950 0.106 0.000 2.494 161 F HA -0.180 4.349 4.527 0.003 0.000 0.298 161 F C 1.908 177.756 175.800 0.080 0.000 1.106 161 F CA 1.047 59.123 58.000 0.127 0.000 1.452 161 F CB -0.261 38.845 39.000 0.177 0.000 1.085 161 F HN 0.143 nan 8.300 nan 0.000 0.569 162 D N -0.518 119.932 120.400 0.085 0.000 2.319 162 D HA -0.008 4.634 4.640 0.003 0.000 0.230 162 D C 0.784 177.046 176.300 -0.063 0.000 1.094 162 D CA 0.067 53.950 54.000 -0.195 0.000 0.856 162 D CB -0.034 40.533 40.800 -0.388 0.000 0.915 162 D HN -0.029 nan 8.370 nan 0.000 0.517 163 S N -0.165 115.531 115.700 -0.007 0.000 2.560 163 S HA -0.021 4.451 4.470 0.003 0.000 0.284 163 S C 1.267 175.855 174.600 -0.021 0.000 1.327 163 S CA -0.122 58.075 58.200 -0.006 0.000 1.055 163 S CB 0.779 63.979 63.200 0.000 0.000 0.868 163 S HN 0.205 nan 8.310 nan 0.000 0.506 164 E N 1.864 122.053 120.200 -0.020 0.000 2.208 164 E HA -0.053 4.298 4.350 0.003 0.000 0.193 164 E C 0.103 176.665 176.600 -0.063 0.000 0.988 164 E CA 0.390 56.774 56.400 -0.028 0.000 0.828 164 E CB 0.067 29.758 29.700 -0.015 0.000 0.763 164 E HN 0.648 nan 8.360 nan 0.000 0.478 165 D N 0.875 121.217 120.400 -0.095 0.000 2.338 165 D HA 0.006 4.648 4.640 0.003 0.000 0.255 165 D C -1.816 174.364 176.300 -0.200 0.000 1.237 165 D CA -1.920 51.970 54.000 -0.183 0.000 0.883 165 D CB 1.288 41.933 40.800 -0.259 0.000 1.087 165 D HN -0.124 nan 8.370 nan 0.000 0.485 166 P HA -0.096 nan 4.420 nan 0.000 0.218 166 P C 1.037 178.219 177.300 -0.197 0.000 1.148 166 P CA 1.012 64.022 63.100 -0.151 0.000 0.822 166 P CB 0.373 31.998 31.700 -0.124 0.000 0.784 167 R N -0.191 120.113 120.500 -0.326 0.000 2.096 167 R HA -0.137 4.204 4.340 0.003 0.000 0.235 167 R C 2.342 178.515 176.300 -0.212 0.000 1.127 167 R CA 1.398 57.296 56.100 -0.336 0.000 0.968 167 R CB -0.962 28.957 30.300 -0.634 0.000 0.861 167 R HN 0.315 nan 8.270 nan 0.000 0.440 168 E N 1.050 121.035 120.200 -0.358 0.000 2.051 168 E HA -0.184 4.168 4.350 0.003 0.000 0.192 168 E C 1.884 178.386 176.600 -0.162 0.000 0.991 168 E CA 1.187 57.525 56.400 -0.104 0.000 0.799 168 E CB 0.100 29.801 29.700 0.002 0.000 0.748 168 E HN 0.222 nan 8.360 nan 0.000 0.449 169 R N 0.613 121.021 120.500 -0.153 0.000 2.091 169 R HA -0.166 4.176 4.340 0.003 0.000 0.238 169 R C 2.265 178.501 176.300 -0.108 0.000 1.136 169 R CA 1.441 57.451 56.100 -0.151 0.000 0.959 169 R CB -0.439 29.843 30.300 -0.029 0.000 0.856 169 R HN 0.341 nan 8.270 nan 0.000 0.437 170 D N 0.288 120.634 120.400 -0.091 0.000 2.092 170 D HA -0.173 4.468 4.640 0.003 0.000 0.193 170 D C 1.737 177.971 176.300 -0.111 0.000 0.994 170 D CA 1.327 55.266 54.000 -0.101 0.000 0.828 170 D CB -0.060 40.644 40.800 -0.159 0.000 0.963 170 D HN 0.043 nan 8.370 nan 0.000 0.450 171 F N 0.705 120.567 119.950 -0.146 0.000 2.134 171 F HA -0.100 4.428 4.527 0.002 0.000 0.299 171 F C 2.553 178.266 175.800 -0.146 0.000 1.097 171 F CA 0.719 58.614 58.000 -0.175 0.000 1.264 171 F CB -0.524 38.193 39.000 -0.471 0.000 1.001 171 F HN -0.022 nan 8.300 nan 0.000 0.479 172 L N -0.154 121.008 121.223 -0.102 0.000 2.046 172 L HA -0.265 4.076 4.340 0.003 0.000 0.208 172 L C 2.575 179.505 176.870 0.100 0.000 1.077 172 L CA 1.552 56.285 54.840 -0.178 0.000 0.747 172 L CB -0.760 40.790 42.059 -0.848 0.000 0.896 172 L HN 0.061 nan 8.230 nan 0.000 0.432 173 K N -0.028 120.475 120.400 0.172 0.000 2.020 173 K HA -0.225 4.096 4.320 0.003 0.000 0.212 173 K C 1.950 178.730 176.600 0.300 0.000 1.050 173 K CA 2.333 58.849 56.287 0.381 0.000 0.929 173 K CB -0.229 32.401 32.500 0.217 0.000 0.714 173 K HN 0.330 nan 8.250 nan 0.000 0.443 174 T N 0.265 114.948 114.554 0.216 0.000 2.777 174 T HA -0.080 4.271 4.350 0.003 0.000 0.266 174 T C 1.926 176.809 174.700 0.305 0.000 1.040 174 T CA 1.795 64.039 62.100 0.240 0.000 1.141 174 T CB -0.499 68.459 68.868 0.150 0.000 0.868 174 T HN 0.345 nan 8.240 nan 0.000 0.444 175 T N 2.550 117.307 114.554 0.338 0.000 2.708 175 T HA 0.055 4.406 4.350 0.003 0.000 0.266 175 T C 1.899 176.830 174.700 0.386 0.000 1.037 175 T CA 0.710 63.038 62.100 0.380 0.000 1.146 175 T CB -0.481 68.674 68.868 0.477 0.000 0.865 175 T HN 0.176 nan 8.240 nan 0.000 0.435 176 L N 0.322 121.803 121.223 0.431 0.000 2.093 176 L HA -0.144 4.198 4.340 0.003 0.000 0.208 176 L C 2.624 179.729 176.870 0.391 0.000 1.085 176 L CA 1.580 56.679 54.840 0.432 0.000 0.755 176 L CB -0.491 41.863 42.059 0.492 0.000 0.904 176 L HN 0.518 nan 8.230 nan 0.000 0.435 177 H N -0.272 118.945 119.070 0.245 0.000 2.387 177 H HA -0.176 4.382 4.556 0.003 0.000 0.299 177 H C 2.201 177.657 175.328 0.212 0.000 1.099 177 H CA 1.146 57.304 56.048 0.182 0.000 1.315 177 H CB 0.343 30.173 29.762 0.114 0.000 1.380 177 H HN 0.216 nan 8.280 nan 0.000 0.513 178 R N 0.657 121.191 120.500 0.056 0.000 2.062 178 R HA -0.076 4.265 4.340 0.003 0.000 0.231 178 R C 2.693 179.074 176.300 0.136 0.000 1.136 178 R CA 0.961 57.050 56.100 -0.017 0.000 0.948 178 R CB -0.843 29.461 30.300 0.007 0.000 0.845 178 R HN 0.435 nan 8.270 nan 0.000 0.430 179 I N -0.185 120.561 120.570 0.293 0.000 2.208 179 I HA -0.346 3.826 4.170 0.003 0.000 0.245 179 I C 2.343 178.732 176.117 0.454 0.000 1.097 179 I CA 1.472 63.052 61.300 0.467 0.000 1.363 179 I CB -0.453 37.787 38.000 0.400 0.000 1.051 179 I HN 0.096 nan 8.210 nan 0.000 0.413 180 Y N 1.621 122.062 120.300 0.235 0.000 2.165 180 Y HA -0.238 4.313 4.550 0.003 0.000 0.286 180 Y C 2.448 178.429 175.900 0.135 0.000 1.155 180 Y CA 1.798 60.009 58.100 0.186 0.000 1.164 180 Y CB -0.670 37.880 38.460 0.149 0.000 0.978 180 Y HN 0.108 nan 8.280 nan 0.000 0.513 181 G N -0.327 108.579 108.800 0.177 0.000 2.418 181 G HA2 -0.229 3.732 3.960 0.003 0.000 0.217 181 G HA3 -0.229 3.732 3.960 0.003 0.000 0.217 181 G C 1.535 176.412 174.900 -0.040 0.000 1.158 181 G CA 0.924 46.045 45.100 0.035 0.000 0.771 181 G HN 0.383 nan 8.290 nan 0.000 0.545 182 K N -0.697 119.676 120.400 -0.045 0.000 2.393 182 K HA 0.215 4.536 4.320 0.003 0.000 0.193 182 K C -0.632 175.671 176.600 -0.495 0.000 1.026 182 K CA -0.070 56.058 56.287 -0.265 0.000 1.064 182 K CB 0.421 32.707 32.500 -0.357 0.000 0.833 182 K HN 0.333 nan 8.250 nan 0.000 0.521 183 F N 0.714 120.663 119.950 -0.003 0.000 2.676 183 F HA 0.195 4.723 4.527 0.003 0.000 0.371 183 F C 0.745 176.502 175.800 -0.072 0.000 1.141 183 F CA -0.749 57.249 58.000 -0.004 0.000 1.133 183 F CB 0.965 39.994 39.000 0.048 0.000 1.376 183 F HN -0.254 nan 8.300 nan 0.000 0.491 184 L N 2.054 123.301 121.223 0.039 0.000 2.127 184 L HA -0.101 4.240 4.340 0.003 0.000 0.211 184 L C 2.511 179.395 176.870 0.024 0.000 1.089 184 L CA 1.998 56.829 54.840 -0.015 0.000 0.757 184 L CB -0.760 41.288 42.059 -0.017 0.000 0.899 184 L HN 0.775 nan 8.230 nan 0.000 0.434 185 G N -0.886 107.961 108.800 0.078 0.000 2.440 185 G HA2 -0.245 3.716 3.960 0.003 0.000 0.218 185 G HA3 -0.245 3.716 3.960 0.003 0.000 0.218 185 G C 1.393 176.338 174.900 0.076 0.000 1.154 185 G CA 0.597 45.740 45.100 0.072 0.000 0.767 185 G HN 0.251 nan 8.290 nan 0.000 0.552 186 L N 0.145 121.431 121.223 0.106 0.000 2.554 186 L HA 0.290 4.632 4.340 0.003 0.000 0.226 186 L C 2.682 179.631 176.870 0.131 0.000 1.137 186 L CA 0.413 55.328 54.840 0.124 0.000 0.863 186 L CB -0.434 41.694 42.059 0.116 0.000 0.985 186 L HN 0.162 nan 8.230 nan 0.000 0.451 187 R N -0.570 119.932 120.500 0.004 0.000 2.081 187 R HA -0.119 4.222 4.340 0.003 0.000 0.235 187 R C 2.273 178.661 176.300 0.147 0.000 1.131 187 R CA 1.354 57.395 56.100 -0.099 0.000 0.960 187 R CB -0.400 29.686 30.300 -0.357 0.000 0.856 187 R HN 0.353 nan 8.270 nan 0.000 0.436 188 A N 0.334 123.233 122.820 0.132 0.000 1.873 188 A HA -0.215 4.106 4.320 0.003 0.000 0.215 188 A C 1.980 179.665 177.584 0.168 0.000 1.186 188 A CA 1.170 53.294 52.037 0.145 0.000 0.616 188 A CB -0.723 18.345 19.000 0.114 0.000 0.823 188 A HN 0.422 nan 8.150 nan 0.000 0.442 189 Y N 0.521 120.862 120.300 0.069 0.000 2.145 189 Y HA -0.190 4.361 4.550 0.003 0.000 0.286 189 Y C 2.016 177.958 175.900 0.071 0.000 1.145 189 Y CA 1.796 59.934 58.100 0.063 0.000 1.148 189 Y CB -0.348 38.146 38.460 0.057 0.000 0.981 189 Y HN 0.264 nan 8.280 nan 0.000 0.507 190 I N -0.079 120.576 120.570 0.143 0.000 2.208 190 I HA -0.349 3.822 4.170 0.003 0.000 0.245 190 I C 2.575 178.674 176.117 -0.031 0.000 1.097 190 I CA 1.447 62.789 61.300 0.071 0.000 1.363 190 I CB -0.420 37.749 38.000 0.282 0.000 1.051 190 I HN 0.171 nan 8.210 nan 0.000 0.413 191 R N 0.633 121.162 120.500 0.048 0.000 2.070 191 R HA -0.220 4.122 4.340 0.003 0.000 0.233 191 R C 2.357 178.584 176.300 -0.122 0.000 1.137 191 R CA 1.547 57.617 56.100 -0.049 0.000 0.945 191 R CB -0.381 29.945 30.300 0.044 0.000 0.845 191 R HN 0.129 nan 8.270 nan 0.000 0.430 192 K N 0.914 121.261 120.400 -0.089 0.000 2.057 192 K HA -0.195 4.127 4.320 0.003 0.000 0.207 192 K C 2.080 178.577 176.600 -0.172 0.000 1.049 192 K CA 1.542 57.776 56.287 -0.088 0.000 0.931 192 K CB -0.116 32.354 32.500 -0.049 0.000 0.714 192 K HN -0.073 nan 8.250 nan 0.000 0.440 193 Q N 0.574 120.183 119.800 -0.318 0.000 2.079 193 Q HA -0.015 4.327 4.340 0.003 0.000 0.200 193 Q C 1.994 177.826 176.000 -0.281 0.000 0.974 193 Q CA 1.848 57.449 55.803 -0.338 0.000 0.840 193 Q CB -0.287 28.147 28.738 -0.507 0.000 0.898 193 Q HN 0.635 nan 8.270 nan 0.000 0.430 194 I N -1.889 118.475 120.570 -0.343 0.000 2.439 194 I HA -0.183 3.989 4.170 0.003 0.000 0.251 194 I C 1.240 176.963 176.117 -0.657 0.000 1.139 194 I CA 1.272 62.252 61.300 -0.534 0.000 1.438 194 I CB -0.387 37.236 38.000 -0.628 0.000 1.085 194 I HN 0.044 nan 8.210 nan 0.000 0.427 195 N N 2.619 121.073 118.700 -0.409 0.000 2.061 195 N HA -0.207 4.534 4.740 0.003 0.000 0.193 195 N C 1.572 176.949 175.510 -0.223 0.000 1.030 195 N CA 1.832 54.694 53.050 -0.312 0.000 0.856 195 N CB -0.724 37.699 38.487 -0.107 0.000 1.023 195 N HN 0.513 nan 8.380 nan 0.000 0.424 196 N N 1.126 119.801 118.700 -0.042 0.000 2.069 196 N HA -0.066 4.676 4.740 0.003 0.000 0.191 196 N C 1.961 177.526 175.510 0.092 0.000 1.031 196 N CA 0.564 53.692 53.050 0.130 0.000 0.852 196 N CB -0.421 38.107 38.487 0.069 0.000 1.018 196 N HN 0.333 nan 8.380 nan 0.000 0.423 197 I N 0.237 120.767 120.570 -0.067 0.000 2.208 197 I HA -0.291 3.880 4.170 0.003 0.000 0.245 197 I C 1.962 178.142 176.117 0.104 0.000 1.097 197 I CA 1.190 62.469 61.300 -0.035 0.000 1.363 197 I CB -0.341 37.533 38.000 -0.210 0.000 1.051 197 I HN 0.072 nan 8.210 nan 0.000 0.413 198 F N -0.182 119.699 119.950 -0.115 0.000 2.060 198 F HA -0.273 4.255 4.527 0.003 0.000 0.295 198 F C 2.601 178.440 175.800 0.066 0.000 1.120 198 F CA 1.067 59.002 58.000 -0.109 0.000 1.205 198 F CB -0.748 38.109 39.000 -0.239 0.000 0.986 198 F HN -0.031 nan 8.300 nan 0.000 0.470 199 Y N 0.163 120.654 120.300 0.317 0.000 2.096 199 Y HA -0.379 4.172 4.550 0.003 0.000 0.278 199 Y C 2.680 178.751 175.900 0.286 0.000 1.192 199 Y CA 1.507 59.801 58.100 0.323 0.000 1.143 199 Y CB -0.526 38.106 38.460 0.286 0.000 0.963 199 Y HN -0.024 nan 8.280 nan 0.000 0.505 200 R N -0.010 120.730 120.500 0.401 0.000 2.096 200 R HA -0.221 4.120 4.340 0.003 0.000 0.235 200 R C 2.219 178.683 176.300 0.273 0.000 1.127 200 R CA 1.761 58.039 56.100 0.297 0.000 0.968 200 R CB -0.567 29.883 30.300 0.250 0.000 0.861 200 R HN 0.427 nan 8.270 nan 0.000 0.440 201 F N 1.134 121.167 119.950 0.138 0.000 2.113 201 F HA -0.166 4.363 4.527 0.003 0.000 0.297 201 F C 2.004 177.800 175.800 -0.007 0.000 1.103 201 F CA 1.614 59.659 58.000 0.074 0.000 1.248 201 F CB -0.228 38.785 39.000 0.020 0.000 0.999 201 F HN 0.103 nan 8.300 nan 0.000 0.475 202 I N -1.014 119.494 120.570 -0.104 0.000 2.406 202 I HA -0.171 4.001 4.170 0.003 0.000 0.249 202 I C 1.224 177.076 176.117 -0.442 0.000 1.122 202 I CA 1.823 62.863 61.300 -0.434 0.000 1.431 202 I CB -0.715 36.975 38.000 -0.517 0.000 1.087 202 I HN 0.221 nan 8.210 nan 0.000 0.424 203 Y N -0.035 120.284 120.300 0.032 0.000 2.442 203 Y HA 0.316 4.868 4.550 0.002 0.000 0.250 203 Y C 1.993 177.901 175.900 0.014 0.000 1.113 203 Y CA 0.096 58.212 58.100 0.027 0.000 1.273 203 Y CB 0.377 38.877 38.460 0.066 0.000 1.138 203 Y HN 0.197 nan 8.280 nan 0.000 0.522 204 E N -0.930 119.355 120.200 0.142 0.000 2.419 204 E HA -0.021 4.330 4.350 0.003 0.000 0.197 204 E C 1.791 178.421 176.600 0.050 0.000 0.920 204 E CA 1.183 57.644 56.400 0.101 0.000 1.085 204 E CB 0.036 29.810 29.700 0.123 0.000 1.084 204 E HN 0.250 nan 8.360 nan 0.000 0.490 205 T N -1.540 113.042 114.554 0.047 0.000 3.023 205 T HA 0.073 4.425 4.350 0.003 0.000 0.249 205 T C 0.623 175.313 174.700 -0.016 0.000 1.050 205 T CA 0.219 62.350 62.100 0.052 0.000 1.088 205 T CB 0.071 69.028 68.868 0.147 0.000 0.946 205 T HN 0.104 nan 8.240 nan 0.000 0.480 206 E N 1.112 121.179 120.200 -0.222 0.000 2.805 206 E HA -0.251 4.101 4.350 0.003 0.000 0.266 206 E C -0.205 176.329 176.600 -0.111 0.000 1.092 206 E CA 0.978 57.090 56.400 -0.480 0.000 0.781 206 E CB -1.782 27.730 29.700 -0.314 0.000 1.379 206 E HN 0.818 nan 8.360 nan 0.000 0.433 207 H N -0.110 119.025 119.070 0.107 0.000 2.840 207 H HA 0.579 5.137 4.556 0.003 0.000 0.340 207 H C -1.572 174.067 175.328 0.518 0.000 1.004 207 H CA -0.339 55.904 56.048 0.325 0.000 1.288 207 H CB 1.302 31.155 29.762 0.152 0.000 1.607 207 H HN 0.268 nan 8.280 nan 0.000 0.522 208 H N 4.361 123.391 119.070 -0.067 0.000 3.155 208 H HA 0.157 4.714 4.556 0.002 0.000 0.328 208 H C -0.321 174.839 175.328 -0.281 0.000 1.059 208 H CA -0.511 55.448 56.048 -0.149 0.000 1.378 208 H CB 1.031 30.762 29.762 -0.051 0.000 1.998 208 H HN 0.584 nan 8.280 nan 0.000 0.480 209 N N 2.462 121.059 118.700 -0.172 0.000 2.494 209 N HA 0.008 4.750 4.740 0.003 0.000 0.182 209 N C 1.185 176.765 175.510 0.117 0.000 1.076 209 N CA 1.083 54.108 53.050 -0.042 0.000 0.908 209 N CB 0.625 39.072 38.487 -0.066 0.000 0.967 209 N HN 0.654 nan 8.380 nan 0.000 0.449 210 G N -0.037 108.997 108.800 0.389 0.000 3.774 210 G HA2 0.168 4.130 3.960 0.003 0.000 0.287 210 G HA3 0.168 4.130 3.960 0.003 0.000 0.287 210 G C 1.204 176.119 174.900 0.025 0.000 1.030 210 G CA -0.258 45.014 45.100 0.287 0.000 0.824 210 G HN 0.012 nan 8.290 nan 0.000 0.518 211 I N 1.669 122.119 120.570 -0.201 0.000 2.179 211 I HA -0.158 4.014 4.170 0.003 0.000 0.242 211 I C 3.087 179.017 176.117 -0.311 0.000 1.088 211 I CA 1.474 62.470 61.300 -0.507 0.000 1.357 211 I CB -1.228 36.104 38.000 -1.113 0.000 1.051 211 I HN 0.262 nan 8.210 nan 0.000 0.409 212 A N 1.065 123.807 122.820 -0.131 0.000 1.869 212 A HA -0.269 4.052 4.320 0.003 0.000 0.218 212 A C 2.205 179.769 177.584 -0.033 0.000 1.203 212 A CA 2.317 54.337 52.037 -0.030 0.000 0.638 212 A CB -0.842 18.177 19.000 0.032 0.000 0.831 212 A HN 0.427 nan 8.150 nan 0.000 0.450 213 E N 0.099 120.309 120.200 0.017 0.000 2.085 213 E HA -0.143 4.209 4.350 0.003 0.000 0.194 213 E C 1.921 178.510 176.600 -0.019 0.000 0.994 213 E CA 1.262 57.705 56.400 0.072 0.000 0.801 213 E CB -0.414 29.447 29.700 0.268 0.000 0.743 213 E HN 0.645 nan 8.360 nan 0.000 0.453 214 L N -0.001 121.136 121.223 -0.145 0.000 2.083 214 L HA -0.155 4.186 4.340 0.003 0.000 0.209 214 L C 2.271 179.086 176.870 -0.091 0.000 1.083 214 L CA 0.792 55.467 54.840 -0.276 0.000 0.752 214 L CB -0.333 41.506 42.059 -0.366 0.000 0.899 214 L HN 0.162 nan 8.230 nan 0.000 0.433 215 L N -0.672 120.540 121.223 -0.017 0.000 2.093 215 L HA -0.175 4.167 4.340 0.003 0.000 0.208 215 L C 2.554 179.418 176.870 -0.009 0.000 1.085 215 L CA 1.083 55.932 54.840 0.016 0.000 0.755 215 L CB -0.399 41.631 42.059 -0.048 0.000 0.904 215 L HN 0.252 nan 8.230 nan 0.000 0.435 216 E N 0.361 120.533 120.200 -0.046 0.000 2.049 216 E HA -0.273 4.078 4.350 0.003 0.000 0.198 216 E C 2.257 178.782 176.600 -0.124 0.000 1.007 216 E CA 1.600 57.951 56.400 -0.083 0.000 0.809 216 E CB -0.201 29.440 29.700 -0.098 0.000 0.749 216 E HN 0.471 nan 8.360 nan 0.000 0.450 217 I N 0.873 121.362 120.570 -0.136 0.000 2.163 217 I HA -0.314 3.858 4.170 0.003 0.000 0.243 217 I C 2.422 178.418 176.117 -0.202 0.000 1.085 217 I CA 1.095 62.283 61.300 -0.187 0.000 1.347 217 I CB -0.211 37.707 38.000 -0.136 0.000 1.044 217 I HN 0.120 nan 8.210 nan 0.000 0.408 218 L N 0.241 121.379 121.223 -0.142 0.000 2.141 218 L HA -0.116 4.225 4.340 0.003 0.000 0.209 218 L C 2.625 179.432 176.870 -0.104 0.000 1.094 218 L CA 1.367 56.134 54.840 -0.120 0.000 0.763 218 L CB -0.925 41.173 42.059 0.064 0.000 0.908 218 L HN 0.310 nan 8.230 nan 0.000 0.437 219 G N -0.537 108.253 108.800 -0.017 0.000 2.459 219 G HA2 -0.346 3.615 3.960 0.003 0.000 0.217 219 G HA3 -0.346 3.615 3.960 0.003 0.000 0.217 219 G C 1.810 176.687 174.900 -0.038 0.000 1.183 219 G CA 1.080 46.223 45.100 0.073 0.000 0.776 219 G HN 0.475 nan 8.290 nan 0.000 0.552 220 S N 0.527 116.177 115.700 -0.084 0.000 2.382 220 S HA -0.070 4.402 4.470 0.003 0.000 0.228 220 S C 2.409 176.883 174.600 -0.211 0.000 1.027 220 S CA 1.269 59.397 58.200 -0.119 0.000 0.991 220 S CB -0.372 62.723 63.200 -0.174 0.000 0.823 220 S HN 0.355 nan 8.310 nan 0.000 0.469 221 I N 1.473 121.850 120.570 -0.322 0.000 2.226 221 I HA -0.147 4.025 4.170 0.003 0.000 0.245 221 I C 2.220 177.740 176.117 -0.994 0.000 1.100 221 I CA 1.004 61.984 61.300 -0.533 0.000 1.374 221 I CB -0.393 37.236 38.000 -0.619 0.000 1.057 221 I HN 0.328 nan 8.210 nan 0.000 0.413 222 I N 0.880 120.920 120.570 -0.883 0.000 2.163 222 I HA -0.301 3.871 4.170 0.003 0.000 0.243 222 I C 2.045 177.695 176.117 -0.779 0.000 1.085 222 I CA 1.918 62.560 61.300 -1.097 0.000 1.347 222 I CB -1.818 35.793 38.000 -0.649 0.000 1.044 222 I HN 0.347 nan 8.210 nan 0.000 0.408 223 N N 0.899 119.326 118.700 -0.455 0.000 2.149 223 N HA -0.144 4.597 4.740 0.003 0.000 0.188 223 N C 2.006 177.399 175.510 -0.195 0.000 1.019 223 N CA 1.365 54.260 53.050 -0.258 0.000 0.857 223 N CB -0.384 38.016 38.487 -0.145 0.000 0.997 223 N HN 0.465 nan 8.380 nan 0.000 0.426 224 G N 0.304 108.964 108.800 -0.233 0.000 2.448 224 G HA2 -0.148 3.814 3.960 0.003 0.000 0.219 224 G HA3 -0.148 3.814 3.960 0.003 0.000 0.219 224 G C 0.301 175.222 174.900 0.035 0.000 1.127 224 G CA 0.103 45.152 45.100 -0.085 0.000 0.766 224 G HN 0.071 nan 8.290 nan 0.000 0.552 225 F N 1.115 120.998 119.950 -0.111 0.000 2.633 225 F HA 0.424 4.953 4.527 0.002 0.000 0.338 225 F C 0.994 176.766 175.800 -0.045 0.000 1.206 225 F CA -0.855 57.076 58.000 -0.115 0.000 1.378 225 F CB 0.211 39.072 39.000 -0.231 0.000 1.116 225 F HN 0.169 nan 8.300 nan 0.000 0.615 226 A N 1.023 123.962 122.820 0.199 0.000 2.269 226 A HA 0.727 5.048 4.320 0.003 0.000 0.327 226 A C 1.098 178.735 177.584 0.088 0.000 1.112 226 A CA -0.182 51.923 52.037 0.114 0.000 0.865 226 A CB 0.167 19.221 19.000 0.090 0.000 1.227 226 A HN 1.058 nan 8.150 nan 0.000 0.498 227 L N 0.299 121.561 121.223 0.065 0.000 1.933 227 L HA 0.070 4.412 4.340 0.003 0.000 0.220 227 L C -0.253 176.652 176.870 0.058 0.000 1.078 227 L CA 2.302 57.175 54.840 0.055 0.000 0.773 227 L CB -2.742 39.343 42.059 0.043 0.000 0.890 227 L HN 0.759 nan 8.230 nan 0.000 0.434 228 P HA 0.376 nan 4.420 nan 0.000 0.260 228 P C -0.243 177.093 177.300 0.060 0.000 1.651 228 P CA -0.204 62.927 63.100 0.052 0.000 1.139 228 P CB 0.030 31.754 31.700 0.039 0.000 1.756 229 L N 3.393 124.666 121.223 0.084 0.000 2.720 229 L HA -0.138 4.203 4.340 0.003 0.000 0.289 229 L C 0.964 177.884 176.870 0.082 0.000 1.232 229 L CA 0.750 55.654 54.840 0.108 0.000 0.915 229 L CB 0.177 42.338 42.059 0.171 0.000 1.184 229 L HN 0.308 nan 8.230 nan 0.000 0.491 230 K N 4.912 125.348 120.400 0.059 0.000 2.326 230 K HA 0.036 4.358 4.320 0.003 0.000 0.275 230 K C 0.803 177.374 176.600 -0.048 0.000 1.018 230 K CA -0.739 55.528 56.287 -0.034 0.000 0.962 230 K CB 0.745 33.148 32.500 -0.161 0.000 0.953 230 K HN 0.530 nan 8.250 nan 0.000 0.475 231 E N 2.300 122.473 120.200 -0.046 0.000 2.130 231 E HA -0.270 4.081 4.350 0.003 0.000 0.196 231 E C 1.672 178.251 176.600 -0.034 0.000 0.998 231 E CA 1.404 57.794 56.400 -0.016 0.000 0.806 231 E CB 0.116 29.809 29.700 -0.011 0.000 0.738 231 E HN 0.669 nan 8.360 nan 0.000 0.459 232 E N -0.141 119.969 120.200 -0.151 0.000 2.070 232 E HA -0.233 4.118 4.350 0.003 0.000 0.197 232 E C 1.775 178.356 176.600 -0.032 0.000 1.004 232 E CA 1.464 57.764 56.400 -0.167 0.000 0.805 232 E CB -0.083 29.399 29.700 -0.363 0.000 0.744 232 E HN 0.520 nan 8.360 nan 0.000 0.451 233 H N -0.548 118.581 119.070 0.098 0.000 2.436 233 H HA 0.059 4.616 4.556 0.003 0.000 0.294 233 H C 2.174 177.739 175.328 0.394 0.000 1.048 233 H CA 0.829 57.050 56.048 0.290 0.000 1.353 233 H CB 0.228 30.013 29.762 0.039 0.000 1.414 233 H HN 0.026 nan 8.280 nan 0.000 0.536 234 K N 0.744 121.335 120.400 0.319 0.000 2.032 234 K HA -0.145 4.176 4.320 0.003 0.000 0.209 234 K C 2.030 178.671 176.600 0.069 0.000 1.048 234 K CA 1.470 57.851 56.287 0.156 0.000 0.927 234 K CB -0.133 32.436 32.500 0.115 0.000 0.712 234 K HN 0.208 nan 8.250 nan 0.000 0.441 235 I N 0.557 121.195 120.570 0.114 0.000 2.163 235 I HA -0.308 3.863 4.170 0.003 0.000 0.243 235 I C 2.276 178.484 176.117 0.152 0.000 1.085 235 I CA 1.347 62.715 61.300 0.114 0.000 1.347 235 I CB -0.261 37.812 38.000 0.122 0.000 1.044 235 I HN 0.124 nan 8.210 nan 0.000 0.408 236 F N 1.274 121.279 119.950 0.091 0.000 2.126 236 F HA -0.284 4.245 4.527 0.003 0.000 0.299 236 F C 2.208 178.020 175.800 0.020 0.000 1.096 236 F CA 1.756 59.823 58.000 0.112 0.000 1.255 236 F CB -0.179 38.956 39.000 0.225 0.000 0.997 236 F HN 0.013 nan 8.300 nan 0.000 0.479 237 L N 0.633 121.577 121.223 -0.465 0.000 2.005 237 L HA -0.152 4.190 4.340 0.003 0.000 0.207 237 L C 2.030 178.658 176.870 -0.403 0.000 1.072 237 L CA 1.871 56.247 54.840 -0.773 0.000 0.744 237 L CB -0.825 40.525 42.059 -1.180 0.000 0.895 237 L HN 0.258 nan 8.230 nan 0.000 0.433 238 L N -0.864 120.230 121.223 -0.214 0.000 2.109 238 L HA -0.118 4.224 4.340 0.003 0.000 0.207 238 L C 2.389 179.269 176.870 0.017 0.000 1.086 238 L CA 1.107 55.902 54.840 -0.076 0.000 0.760 238 L CB -0.377 41.664 42.059 -0.029 0.000 0.910 238 L HN 0.243 nan 8.230 nan 0.000 0.437 239 K N -1.155 119.271 120.400 0.043 0.000 2.308 239 K HA 0.043 4.365 4.320 0.003 0.000 0.197 239 K C 1.624 178.335 176.600 0.186 0.000 1.049 239 K CA 0.415 56.805 56.287 0.171 0.000 0.991 239 K CB 0.463 33.109 32.500 0.242 0.000 0.836 239 K HN 0.004 nan 8.250 nan 0.000 0.500 240 V N -0.002 119.904 119.914 -0.012 0.000 2.602 240 V HA 0.018 4.139 4.120 0.003 0.000 0.235 240 V C 1.925 177.897 176.094 -0.204 0.000 1.087 240 V CA 0.569 62.807 62.300 -0.104 0.000 1.117 240 V CB -0.395 31.363 31.823 -0.107 0.000 0.820 240 V HN 0.069 nan 8.190 nan 0.000 0.490 241 L N -0.117 120.862 121.223 -0.407 0.000 2.046 241 L HA -0.158 4.184 4.340 0.003 0.000 0.208 241 L C 2.481 179.290 176.870 -0.101 0.000 1.077 241 L CA 1.572 56.218 54.840 -0.325 0.000 0.747 241 L CB -0.609 41.208 42.059 -0.404 0.000 0.896 241 L HN 0.302 nan 8.230 nan 0.000 0.432 242 L N -0.270 120.946 121.223 -0.011 0.000 1.976 242 L HA -0.145 4.197 4.340 0.003 0.000 0.209 242 L C -0.122 176.880 176.870 0.221 0.000 1.071 242 L CA 1.470 56.437 54.840 0.212 0.000 0.746 242 L CB -1.762 40.400 42.059 0.171 0.000 0.890 242 L HN 0.187 nan 8.230 nan 0.000 0.432 243 P HA -0.172 nan 4.420 nan 0.000 0.221 243 P C 1.836 178.984 177.300 -0.252 0.000 1.145 243 P CA 1.161 64.141 63.100 -0.200 0.000 0.795 243 P CB 0.008 31.689 31.700 -0.032 0.000 0.775 244 L N -1.813 119.303 121.223 -0.178 0.000 2.351 244 L HA -0.230 4.112 4.340 0.003 0.000 0.220 244 L C 2.016 178.824 176.870 -0.104 0.000 1.127 244 L CA 1.467 56.190 54.840 -0.196 0.000 0.786 244 L CB -0.771 41.076 42.059 -0.354 0.000 0.914 244 L HN 0.178 nan 8.230 nan 0.000 0.443 245 H N -0.236 118.756 119.070 -0.131 0.000 2.495 245 H HA -0.114 4.443 4.556 0.002 0.000 0.287 245 H C 2.085 177.368 175.328 -0.076 0.000 1.033 245 H CA 1.078 57.080 56.048 -0.077 0.000 1.307 245 H CB 0.179 29.893 29.762 -0.080 0.000 1.401 245 H HN 0.322 nan 8.280 nan 0.000 0.555 246 K N 1.265 121.556 120.400 -0.182 0.000 2.459 246 K HA 0.018 4.340 4.320 0.003 0.000 0.193 246 K C 0.558 177.060 176.600 -0.164 0.000 1.030 246 K CA 0.382 56.542 56.287 -0.212 0.000 1.026 246 K CB -0.062 32.189 32.500 -0.415 0.000 0.809 246 K HN 0.180 nan 8.250 nan 0.000 0.504 247 V N 0.452 120.280 119.914 -0.144 0.000 2.732 247 V HA 0.137 4.259 4.120 0.003 0.000 0.297 247 V C 1.323 177.330 176.094 -0.146 0.000 1.060 247 V CA -0.578 61.620 62.300 -0.171 0.000 1.038 247 V CB 1.626 33.296 31.823 -0.254 0.000 1.003 247 V HN 0.204 nan 8.190 nan 0.000 0.481 248 K N 2.582 122.869 120.400 -0.190 0.000 2.103 248 K HA -0.104 4.218 4.320 0.003 0.000 0.207 248 K C 1.571 178.052 176.600 -0.198 0.000 1.048 248 K CA 1.877 58.005 56.287 -0.265 0.000 0.930 248 K CB -0.185 32.178 32.500 -0.229 0.000 0.716 248 K HN 1.017 nan 8.250 nan 0.000 0.444 249 S N 1.054 116.713 115.700 -0.068 0.000 2.677 249 S HA 0.022 4.494 4.470 0.003 0.000 0.246 249 S C 1.272 175.768 174.600 -0.173 0.000 1.005 249 S CA -0.337 57.851 58.200 -0.020 0.000 1.062 249 S CB 0.174 63.444 63.200 0.117 0.000 0.778 249 S HN 0.225 nan 8.310 nan 0.000 0.461 250 L N 2.957 124.003 121.223 -0.295 0.000 2.081 250 L HA -0.148 4.193 4.340 0.003 0.000 0.212 250 L C 2.504 179.013 176.870 -0.601 0.000 1.080 250 L CA 2.258 56.723 54.840 -0.626 0.000 0.754 250 L CB -1.317 40.553 42.059 -0.315 0.000 0.893 250 L HN 0.641 nan 8.230 nan 0.000 0.433 251 S N -1.859 113.670 115.700 -0.285 0.000 2.400 251 S HA -0.180 4.291 4.470 0.003 0.000 0.232 251 S C 1.888 176.392 174.600 -0.160 0.000 1.025 251 S CA 1.410 59.510 58.200 -0.167 0.000 0.993 251 S CB -1.288 61.868 63.200 -0.074 0.000 0.808 251 S HN 0.295 nan 8.310 nan 0.000 0.478 252 V N 0.799 120.592 119.914 -0.201 0.000 2.490 252 V HA -0.088 4.034 4.120 0.003 0.000 0.250 252 V C 1.999 178.085 176.094 -0.012 0.000 1.061 252 V CA 1.798 64.058 62.300 -0.065 0.000 1.064 252 V CB -1.272 30.577 31.823 0.043 0.000 0.670 252 V HN 0.937 nan 8.190 nan 0.000 0.461 253 Y N -3.583 116.700 120.300 -0.028 0.000 2.728 253 Y HA 0.431 4.982 4.550 0.002 0.000 0.256 253 Y C 1.824 177.685 175.900 -0.065 0.000 1.112 253 Y CA -0.089 57.966 58.100 -0.075 0.000 1.240 253 Y CB -0.874 37.496 38.460 -0.150 0.000 1.337 253 Y HN 0.172 nan 8.280 nan 0.000 0.559 254 H N 2.579 121.491 119.070 -0.264 0.000 2.319 254 H HA -0.011 4.546 4.556 0.003 0.000 0.297 254 H C -1.105 174.187 175.328 -0.060 0.000 1.097 254 H CA 2.471 58.405 56.048 -0.190 0.000 1.285 254 H CB -0.996 28.639 29.762 -0.213 0.000 1.368 254 H HN 0.231 nan 8.280 nan 0.000 0.495 255 P HA -0.194 nan 4.420 nan 0.000 0.214 255 P C 1.447 178.659 177.300 -0.146 0.000 1.163 255 P CA 2.214 65.176 63.100 -0.230 0.000 0.889 255 P CB -0.163 31.474 31.700 -0.105 0.000 0.790 256 Q N -0.883 118.876 119.800 -0.069 0.000 2.224 256 Q HA -0.121 4.221 4.340 0.003 0.000 0.203 256 Q C 2.122 178.142 176.000 0.032 0.000 0.970 256 Q CA 1.094 56.889 55.803 -0.013 0.000 0.865 256 Q CB -1.410 27.314 28.738 -0.024 0.000 0.922 256 Q HN 0.246 nan 8.270 nan 0.000 0.445 257 L N 1.520 122.736 121.223 -0.012 0.000 2.005 257 L HA 0.008 4.349 4.340 0.003 0.000 0.207 257 L C 2.457 179.298 176.870 -0.048 0.000 1.072 257 L CA 2.123 56.937 54.840 -0.042 0.000 0.744 257 L CB -1.063 40.959 42.059 -0.061 0.000 0.895 257 L HN 0.170 nan 8.230 nan 0.000 0.433 258 A N -1.267 121.461 122.820 -0.152 0.000 1.917 258 A HA -0.327 3.994 4.320 0.003 0.000 0.219 258 A C 2.321 179.912 177.584 0.011 0.000 1.182 258 A CA 2.126 54.097 52.037 -0.109 0.000 0.633 258 A CB -1.321 17.491 19.000 -0.314 0.000 0.819 258 A HN 0.677 nan 8.150 nan 0.000 0.448 259 Y N 0.188 120.431 120.300 -0.094 0.000 2.089 259 Y HA -0.310 4.242 4.550 0.002 0.000 0.282 259 Y C 2.691 178.588 175.900 -0.005 0.000 1.139 259 Y CA 1.624 59.693 58.100 -0.051 0.000 1.123 259 Y CB -0.964 37.456 38.460 -0.066 0.000 0.980 259 Y HN 0.390 nan 8.280 nan 0.000 0.493 260 C N -0.709 118.625 119.300 0.056 0.000 2.385 260 C HA -0.255 4.207 4.460 0.003 0.000 0.275 260 C C 2.817 177.872 174.990 0.108 0.000 1.207 260 C CA 1.337 60.379 59.018 0.041 0.000 1.760 260 C CB -1.449 26.373 27.740 0.137 0.000 2.051 260 C HN 0.540 nan 8.230 nan 0.000 0.467 261 V N 0.300 120.269 119.914 0.092 0.000 2.255 261 V HA -0.215 3.906 4.120 0.003 0.000 0.247 261 V C 2.418 178.569 176.094 0.095 0.000 1.051 261 V CA 2.230 64.597 62.300 0.110 0.000 1.018 261 V CB -0.784 31.086 31.823 0.079 0.000 0.641 261 V HN 0.476 nan 8.190 nan 0.000 0.445 262 V N -0.703 119.216 119.914 0.008 0.000 2.332 262 V HA -0.362 3.759 4.120 0.003 0.000 0.248 262 V C 2.501 178.561 176.094 -0.057 0.000 1.055 262 V CA 2.340 64.627 62.300 -0.021 0.000 1.038 262 V CB -0.668 31.131 31.823 -0.039 0.000 0.651 262 V HN 0.524 nan 8.190 nan 0.000 0.450 263 Q N -0.815 118.875 119.800 -0.184 0.000 2.096 263 Q HA -0.196 4.146 4.340 0.003 0.000 0.204 263 Q C 1.934 177.877 176.000 -0.096 0.000 0.982 263 Q CA 2.103 57.768 55.803 -0.229 0.000 0.850 263 Q CB -0.439 28.035 28.738 -0.440 0.000 0.901 263 Q HN 0.638 nan 8.270 nan 0.000 0.422 264 F N -0.346 119.573 119.950 -0.051 0.000 2.120 264 F HA -0.246 4.282 4.527 0.003 0.000 0.300 264 F C 1.793 177.609 175.800 0.026 0.000 1.095 264 F CA 1.145 59.163 58.000 0.030 0.000 1.249 264 F CB -0.106 38.926 39.000 0.055 0.000 0.995 264 F HN 0.097 nan 8.300 nan 0.000 0.480 265 L N -0.778 120.568 121.223 0.206 0.000 2.141 265 L HA -0.189 4.152 4.340 0.003 0.000 0.209 265 L C 2.262 179.182 176.870 0.084 0.000 1.094 265 L CA 1.246 56.164 54.840 0.129 0.000 0.763 265 L CB -0.572 41.543 42.059 0.092 0.000 0.908 265 L HN 0.121 nan 8.230 nan 0.000 0.437 266 E N 0.352 120.580 120.200 0.046 0.000 2.072 266 E HA -0.183 4.169 4.350 0.003 0.000 0.191 266 E C 2.174 178.789 176.600 0.024 0.000 0.985 266 E CA 1.025 57.437 56.400 0.019 0.000 0.801 266 E CB 0.216 29.903 29.700 -0.023 0.000 0.750 266 E HN 0.237 nan 8.360 nan 0.000 0.452 267 K N -0.334 120.079 120.400 0.022 0.000 2.148 267 K HA -0.086 4.236 4.320 0.003 0.000 0.204 267 K C -0.007 176.637 176.600 0.074 0.000 1.050 267 K CA 0.983 57.287 56.287 0.029 0.000 0.942 267 K CB 0.225 32.720 32.500 -0.008 0.000 0.724 267 K HN 0.046 nan 8.250 nan 0.000 0.446 268 D N -0.741 119.724 120.400 0.108 0.000 2.452 268 D HA 0.002 4.643 4.640 0.003 0.000 0.226 268 D C 0.434 176.799 176.300 0.109 0.000 1.366 268 D CA -0.167 53.900 54.000 0.112 0.000 0.986 268 D CB 1.208 42.094 40.800 0.142 0.000 1.420 268 D HN -0.050 nan 8.370 nan 0.000 0.583 269 S N 1.663 117.413 115.700 0.083 0.000 2.442 269 S HA -0.175 4.297 4.470 0.003 0.000 0.236 269 S C 1.676 176.320 174.600 0.073 0.000 1.007 269 S CA 1.688 59.935 58.200 0.078 0.000 0.965 269 S CB -0.617 62.624 63.200 0.070 0.000 0.773 269 S HN 0.530 nan 8.310 nan 0.000 0.504 270 T N -0.149 114.447 114.554 0.070 0.000 3.051 270 T HA 0.149 4.501 4.350 0.003 0.000 0.269 270 T C 1.444 176.177 174.700 0.055 0.000 1.127 270 T CA 0.289 62.425 62.100 0.058 0.000 1.107 270 T CB -0.412 68.489 68.868 0.054 0.000 0.898 270 T HN 0.256 nan 8.240 nan 0.000 0.517 271 L N 2.532 123.796 121.223 0.069 0.000 2.552 271 L HA 0.124 4.465 4.340 0.003 0.000 0.227 271 L C 2.816 179.706 176.870 0.033 0.000 1.146 271 L CA 1.495 56.367 54.840 0.053 0.000 0.858 271 L CB -1.596 40.509 42.059 0.077 0.000 0.969 271 L HN 0.621 nan 8.230 nan 0.000 0.451 272 T N -2.947 111.632 114.554 0.041 0.000 2.857 272 T HA -0.200 4.151 4.350 0.003 0.000 0.266 272 T C 1.702 176.409 174.700 0.011 0.000 1.048 272 T CA 1.327 63.447 62.100 0.032 0.000 1.139 272 T CB 0.038 68.936 68.868 0.049 0.000 0.874 272 T HN 0.399 nan 8.240 nan 0.000 0.455 273 E N 1.682 121.886 120.200 0.007 0.000 2.038 273 E HA -0.088 4.263 4.350 0.003 0.000 0.195 273 E C -0.504 176.085 176.600 -0.018 0.000 1.000 273 E CA 1.343 57.737 56.400 -0.010 0.000 0.803 273 E CB -0.692 29.003 29.700 -0.008 0.000 0.750 273 E HN 0.444 nan 8.360 nan 0.000 0.448 274 P HA -0.172 nan 4.420 nan 0.000 0.215 274 P C 1.748 179.028 177.300 -0.034 0.000 1.153 274 P CA 1.530 64.615 63.100 -0.024 0.000 0.853 274 P CB -0.206 31.483 31.700 -0.019 0.000 0.788 275 V N -0.971 118.924 119.914 -0.033 0.000 2.343 275 V HA -0.177 3.945 4.120 0.003 0.000 0.247 275 V C 1.974 178.044 176.094 -0.041 0.000 1.051 275 V CA 2.021 64.295 62.300 -0.044 0.000 1.036 275 V CB -1.205 30.590 31.823 -0.047 0.000 0.654 275 V HN -0.072 nan 8.190 nan 0.000 0.451 276 V N 0.080 119.979 119.914 -0.025 0.000 2.453 276 V HA -0.159 3.963 4.120 0.003 0.000 0.247 276 V C 2.727 178.812 176.094 -0.015 0.000 1.048 276 V CA 2.176 64.469 62.300 -0.012 0.000 1.049 276 V CB -0.619 31.194 31.823 -0.016 0.000 0.672 276 V HN 0.450 nan 8.190 nan 0.000 0.457 277 M N 0.080 119.659 119.600 -0.036 0.000 2.213 277 M HA -0.076 4.406 4.480 0.003 0.000 0.263 277 M C 2.311 178.562 176.300 -0.080 0.000 1.062 277 M CA 1.940 57.209 55.300 -0.051 0.000 1.105 277 M CB -1.540 31.028 32.600 -0.053 0.000 1.385 277 M HN 0.392 nan 8.290 nan 0.000 0.417 278 A N 0.039 122.803 122.820 -0.094 0.000 1.873 278 A HA -0.086 4.235 4.320 0.003 0.000 0.215 278 A C 2.286 179.789 177.584 -0.134 0.000 1.186 278 A CA 1.109 53.034 52.037 -0.187 0.000 0.616 278 A CB -0.852 18.096 19.000 -0.087 0.000 0.823 278 A HN 0.455 nan 8.150 nan 0.000 0.442 279 L N -0.360 120.868 121.223 0.008 0.000 2.127 279 L HA -0.187 4.154 4.340 0.003 0.000 0.211 279 L C 2.532 179.670 176.870 0.446 0.000 1.089 279 L CA 0.896 55.848 54.840 0.186 0.000 0.757 279 L CB -0.566 41.522 42.059 0.048 0.000 0.899 279 L HN 0.394 nan 8.230 nan 0.000 0.434 280 L N -0.138 121.232 121.223 0.244 0.000 2.056 280 L HA -0.230 4.112 4.340 0.003 0.000 0.207 280 L C 2.694 179.647 176.870 0.138 0.000 1.078 280 L CA 1.395 56.359 54.840 0.207 0.000 0.749 280 L CB -0.562 41.512 42.059 0.024 0.000 0.901 280 L HN 0.318 nan 8.230 nan 0.000 0.433 281 K N 0.158 120.540 120.400 -0.030 0.000 2.103 281 K HA -0.200 4.122 4.320 0.003 0.000 0.207 281 K C 1.497 178.056 176.600 -0.068 0.000 1.048 281 K CA 1.570 57.764 56.287 -0.156 0.000 0.930 281 K CB -0.090 32.166 32.500 -0.408 0.000 0.716 281 K HN 0.323 nan 8.250 nan 0.000 0.444 282 Y N -0.732 119.693 120.300 0.209 0.000 2.532 282 Y HA 0.037 4.588 4.550 0.002 0.000 0.283 282 Y C 0.277 176.216 175.900 0.065 0.000 1.181 282 Y CA -1.240 56.972 58.100 0.186 0.000 1.256 282 Y CB 0.136 38.757 38.460 0.269 0.000 1.112 282 Y HN 0.153 nan 8.280 nan 0.000 0.521 283 W N 4.940 126.237 121.300 -0.006 0.000 2.397 283 W HA 0.070 4.731 4.660 0.002 0.000 0.327 283 W C -2.581 173.756 176.519 -0.303 0.000 1.421 283 W CA -1.850 55.320 57.345 -0.292 0.000 1.288 283 W CB 0.646 30.010 29.460 -0.159 0.000 1.312 283 W HN 0.043 nan 8.180 nan 0.000 0.559 284 P HA -0.036 nan 4.420 nan 0.000 0.263 284 P C -0.035 177.210 177.300 -0.091 0.000 1.195 284 P CA 0.676 63.565 63.100 -0.352 0.000 0.762 284 P CB 0.660 32.055 31.700 -0.508 0.000 0.799 285 K N 0.811 121.205 120.400 -0.011 0.000 2.352 285 K HA 0.056 4.378 4.320 0.003 0.000 0.194 285 K C 1.152 177.758 176.600 0.009 0.000 1.038 285 K CA 0.822 57.129 56.287 0.033 0.000 1.023 285 K CB 0.222 32.746 32.500 0.041 0.000 0.840 285 K HN 0.500 nan 8.250 nan 0.000 0.519 286 T N -2.913 111.641 114.554 -0.000 0.000 3.209 286 T HA 0.166 4.518 4.350 0.003 0.000 0.295 286 T C -0.332 174.395 174.700 0.046 0.000 0.977 286 T CA -0.485 61.623 62.100 0.013 0.000 0.922 286 T CB -0.133 68.745 68.868 0.017 0.000 1.152 286 T HN 0.021 nan 8.240 nan 0.000 0.527 287 H N 0.784 119.776 119.070 -0.130 0.000 2.953 287 H HA 0.471 5.029 4.556 0.002 0.000 0.290 287 H C 0.078 175.273 175.328 -0.221 0.000 1.113 287 H CA -0.332 55.623 56.048 -0.156 0.000 1.454 287 H CB 1.924 31.591 29.762 -0.159 0.000 1.525 287 H HN 0.089 nan 8.280 nan 0.000 0.505 288 S N 4.420 119.850 115.700 -0.450 0.000 2.345 288 S HA -0.067 4.405 4.470 0.003 0.000 0.220 288 S C -0.852 173.449 174.600 -0.499 0.000 1.031 288 S CA 0.786 58.674 58.200 -0.520 0.000 0.996 288 S CB -0.523 62.239 63.200 -0.729 0.000 0.882 288 S HN 0.604 nan 8.310 nan 0.000 0.445 289 P HA -0.152 nan 4.420 nan 0.000 0.218 289 P C 1.122 178.258 177.300 -0.274 0.000 1.152 289 P CA 1.341 64.230 63.100 -0.351 0.000 0.857 289 P CB 0.003 31.502 31.700 -0.335 0.000 0.787 290 K N -0.628 119.624 120.400 -0.248 0.000 2.148 290 K HA -0.170 4.152 4.320 0.003 0.000 0.204 290 K C 2.157 178.575 176.600 -0.303 0.000 1.050 290 K CA 1.095 57.301 56.287 -0.134 0.000 0.942 290 K CB -0.213 32.308 32.500 0.035 0.000 0.724 290 K HN 0.199 nan 8.250 nan 0.000 0.446 291 E N 0.218 120.177 120.200 -0.402 0.000 2.051 291 E HA -0.167 4.185 4.350 0.003 0.000 0.192 291 E C 1.850 178.304 176.600 -0.242 0.000 0.991 291 E CA 1.049 57.170 56.400 -0.465 0.000 0.799 291 E CB 0.212 29.730 29.700 -0.302 0.000 0.748 291 E HN 0.019 nan 8.360 nan 0.000 0.449 292 V N 0.999 120.801 119.914 -0.187 0.000 2.343 292 V HA -0.311 3.811 4.120 0.003 0.000 0.247 292 V C 2.394 178.463 176.094 -0.042 0.000 1.051 292 V CA 1.794 64.040 62.300 -0.090 0.000 1.036 292 V CB -0.411 31.343 31.823 -0.115 0.000 0.654 292 V HN 0.378 nan 8.190 nan 0.000 0.451 293 M N -1.414 118.121 119.600 -0.107 0.000 2.080 293 M HA -0.194 4.287 4.480 0.003 0.000 0.260 293 M C 2.128 178.394 176.300 -0.056 0.000 1.068 293 M CA 2.140 57.332 55.300 -0.180 0.000 1.109 293 M CB -0.399 31.915 32.600 -0.476 0.000 1.342 293 M HN 0.298 nan 8.290 nan 0.000 0.405 294 F N 0.442 120.198 119.950 -0.323 0.000 2.102 294 F HA -0.188 4.340 4.527 0.003 0.000 0.298 294 F C 2.102 177.888 175.800 -0.024 0.000 1.105 294 F CA 1.387 59.216 58.000 -0.284 0.000 1.239 294 F CB -0.832 37.654 39.000 -0.857 0.000 0.991 294 F HN 0.035 nan 8.300 nan 0.000 0.474 295 L N -0.309 121.052 121.223 0.230 0.000 2.012 295 L HA -0.294 4.048 4.340 0.003 0.000 0.210 295 L C 2.501 179.615 176.870 0.407 0.000 1.073 295 L CA 1.622 56.690 54.840 0.379 0.000 0.748 295 L CB -0.776 41.443 42.059 0.267 0.000 0.891 295 L HN 0.236 nan 8.230 nan 0.000 0.431 296 N N 0.163 119.026 118.700 0.273 0.000 2.120 296 N HA -0.260 4.481 4.740 0.003 0.000 0.188 296 N C 1.839 177.476 175.510 0.212 0.000 1.024 296 N CA 1.622 54.815 53.050 0.237 0.000 0.852 296 N CB 0.095 38.693 38.487 0.185 0.000 1.003 296 N HN 0.436 nan 8.380 nan 0.000 0.424 297 E N -0.196 120.139 120.200 0.225 0.000 2.152 297 E HA -0.129 4.223 4.350 0.003 0.000 0.192 297 E C 1.959 178.633 176.600 0.124 0.000 0.983 297 E CA 0.334 56.831 56.400 0.161 0.000 0.818 297 E CB 0.075 29.887 29.700 0.186 0.000 0.758 297 E HN 0.155 nan 8.360 nan 0.000 0.467 298 L N 1.615 122.948 121.223 0.184 0.000 2.109 298 L HA -0.091 4.251 4.340 0.003 0.000 0.207 298 L C 2.151 179.087 176.870 0.109 0.000 1.086 298 L CA 1.766 56.718 54.840 0.187 0.000 0.760 298 L CB -0.587 41.673 42.059 0.335 0.000 0.910 298 L HN 0.173 nan 8.230 nan 0.000 0.437 299 E N -0.339 119.904 120.200 0.070 0.000 2.038 299 E HA -0.269 4.082 4.350 0.003 0.000 0.195 299 E C 1.900 178.469 176.600 -0.053 0.000 1.000 299 E CA 1.657 57.949 56.400 -0.180 0.000 0.803 299 E CB -0.032 29.517 29.700 -0.251 0.000 0.750 299 E HN 0.577 nan 8.360 nan 0.000 0.448 300 E N 0.051 120.264 120.200 0.022 0.000 2.171 300 E HA -0.212 4.140 4.350 0.003 0.000 0.197 300 E C 2.102 178.727 176.600 0.042 0.000 0.997 300 E CA 1.141 57.564 56.400 0.039 0.000 0.810 300 E CB -0.110 29.619 29.700 0.049 0.000 0.738 300 E HN 0.416 nan 8.360 nan 0.000 0.467 301 I N 0.286 120.882 120.570 0.043 0.000 2.233 301 I HA -0.217 3.954 4.170 0.003 0.000 0.243 301 I C 1.953 178.107 176.117 0.061 0.000 1.093 301 I CA 0.438 61.769 61.300 0.052 0.000 1.380 301 I CB -0.048 37.983 38.000 0.052 0.000 1.067 301 I HN 0.108 nan 8.210 nan 0.000 0.413 302 L N 0.441 121.686 121.223 0.036 0.000 2.187 302 L HA -0.235 4.106 4.340 0.003 0.000 0.213 302 L C 1.647 178.543 176.870 0.043 0.000 1.100 302 L CA 1.739 56.593 54.840 0.022 0.000 0.765 302 L CB -1.196 40.830 42.059 -0.055 0.000 0.904 302 L HN 0.246 nan 8.230 nan 0.000 0.437 303 D N -1.358 119.090 120.400 0.079 0.000 2.392 303 D HA -0.040 4.602 4.640 0.003 0.000 0.228 303 D C 1.588 178.012 176.300 0.207 0.000 1.003 303 D CA 0.496 54.603 54.000 0.177 0.000 0.917 303 D CB 0.438 41.299 40.800 0.101 0.000 0.890 303 D HN 0.204 nan 8.370 nan 0.000 0.532 304 V N 0.234 120.255 119.914 0.178 0.000 3.382 304 V HA 0.190 4.312 4.120 0.003 0.000 0.296 304 V C 0.491 176.685 176.094 0.167 0.000 1.529 304 V CA -0.485 61.901 62.300 0.144 0.000 1.048 304 V CB 0.816 32.689 31.823 0.083 0.000 0.878 304 V HN -0.020 nan 8.190 nan 0.000 0.442 305 I N 2.212 122.905 120.570 0.205 0.000 2.517 305 I HA 0.157 4.328 4.170 0.003 0.000 0.285 305 I C 0.662 176.908 176.117 0.215 0.000 1.106 305 I CA 0.257 61.667 61.300 0.185 0.000 1.402 305 I CB 0.442 38.558 38.000 0.193 0.000 1.399 305 I HN 0.208 nan 8.210 nan 0.000 0.535 306 E N 8.917 129.214 120.200 0.162 0.000 2.384 306 E HA 0.056 4.408 4.350 0.003 0.000 0.266 306 E C -1.809 174.888 176.600 0.161 0.000 1.012 306 E CA -1.520 54.966 56.400 0.144 0.000 0.901 306 E CB 0.074 29.834 29.700 0.100 0.000 0.967 306 E HN 0.465 nan 8.360 nan 0.000 0.435 307 P HA -0.210 nan 4.420 nan 0.000 0.217 307 P C 1.556 178.954 177.300 0.163 0.000 1.151 307 P CA 1.582 64.757 63.100 0.125 0.000 0.849 307 P CB 0.222 31.965 31.700 0.072 0.000 0.787 308 S N -0.872 114.900 115.700 0.119 0.000 2.382 308 S HA -0.193 4.279 4.470 0.003 0.000 0.228 308 S C 1.946 176.609 174.600 0.104 0.000 1.027 308 S CA 1.408 59.667 58.200 0.097 0.000 0.991 308 S CB -0.659 62.583 63.200 0.069 0.000 0.823 308 S HN -0.006 nan 8.310 nan 0.000 0.469 309 E N -0.150 120.120 120.200 0.116 0.000 2.285 309 E HA 0.115 4.466 4.350 0.003 0.000 0.194 309 E C 1.419 178.086 176.600 0.112 0.000 0.997 309 E CA 0.424 56.882 56.400 0.096 0.000 0.845 309 E CB -0.348 29.407 29.700 0.091 0.000 0.782 309 E HN 0.680 nan 8.360 nan 0.000 0.491 310 F N -0.309 119.655 119.950 0.024 0.000 2.206 310 F HA -0.116 4.413 4.527 0.003 0.000 0.298 310 F C 1.661 177.478 175.800 0.029 0.000 1.090 310 F CA 0.837 58.849 58.000 0.021 0.000 1.323 310 F CB 0.018 39.018 39.000 -0.000 0.000 1.028 310 F HN -0.123 nan 8.300 nan 0.000 0.492 311 V N 0.455 120.472 119.914 0.171 0.000 2.626 311 V HA -0.258 3.863 4.120 0.003 0.000 0.252 311 V C 2.183 178.252 176.094 -0.043 0.000 1.067 311 V CA 1.858 64.204 62.300 0.076 0.000 1.081 311 V CB -0.779 31.107 31.823 0.106 0.000 0.686 311 V HN 0.272 nan 8.190 nan 0.000 0.468 312 K N 0.237 120.612 120.400 -0.042 0.000 2.217 312 K HA 0.048 4.369 4.320 0.003 0.000 0.202 312 K C 1.740 178.286 176.600 -0.091 0.000 1.051 312 K CA 1.266 57.525 56.287 -0.048 0.000 0.952 312 K CB 0.005 32.493 32.500 -0.020 0.000 0.736 312 K HN 0.533 nan 8.250 nan 0.000 0.453 313 I N -0.979 119.491 120.570 -0.166 0.000 4.154 313 I HA 0.062 4.233 4.170 0.003 0.000 0.334 313 I C 1.406 177.374 176.117 -0.248 0.000 1.371 313 I CA 0.287 61.480 61.300 -0.178 0.000 1.110 313 I CB -0.360 37.552 38.000 -0.147 0.000 1.085 313 I HN 0.052 nan 8.210 nan 0.000 0.398 314 M N 0.934 120.310 119.600 -0.373 0.000 2.073 314 M HA -0.146 4.335 4.480 0.003 0.000 0.258 314 M C 1.818 178.174 176.300 0.094 0.000 1.070 314 M CA 2.154 57.298 55.300 -0.261 0.000 1.103 314 M CB -1.146 31.247 32.600 -0.345 0.000 1.321 314 M HN 0.128 nan 8.290 nan 0.000 0.405 315 E N 0.675 120.882 120.200 0.013 0.000 2.051 315 E HA -0.142 4.209 4.350 0.003 0.000 0.192 315 E C -0.445 176.174 176.600 0.033 0.000 0.991 315 E CA 1.409 57.839 56.400 0.050 0.000 0.799 315 E CB -1.195 28.508 29.700 0.005 0.000 0.748 315 E HN 0.464 nan 8.360 nan 0.000 0.449 316 P HA -0.150 nan 4.420 nan 0.000 0.216 316 P C 1.587 178.827 177.300 -0.100 0.000 1.153 316 P CA 0.865 63.930 63.100 -0.058 0.000 0.844 316 P CB -0.012 31.647 31.700 -0.069 0.000 0.787 317 L N -1.762 119.381 121.223 -0.132 0.000 2.021 317 L HA -0.222 4.120 4.340 0.003 0.000 0.215 317 L C 2.159 178.833 176.870 -0.327 0.000 1.074 317 L CA 2.054 56.735 54.840 -0.264 0.000 0.760 317 L CB -0.576 41.258 42.059 -0.375 0.000 0.889 317 L HN -0.064 nan 8.230 nan 0.000 0.433 318 F N -0.795 119.117 119.950 -0.064 0.000 2.512 318 F HA -0.011 4.518 4.527 0.002 0.000 0.296 318 F C 2.568 178.352 175.800 -0.027 0.000 1.110 318 F CA 0.372 58.369 58.000 -0.004 0.000 1.446 318 F CB -0.189 38.844 39.000 0.055 0.000 1.092 318 F HN -0.062 nan 8.300 nan 0.000 0.554 319 R N -0.109 120.439 120.500 0.081 0.000 2.120 319 R HA -0.210 4.131 4.340 0.003 0.000 0.234 319 R C 2.067 178.306 176.300 -0.102 0.000 1.123 319 R CA 1.360 57.462 56.100 0.003 0.000 0.975 319 R CB -0.365 29.922 30.300 -0.021 0.000 0.866 319 R HN 0.232 nan 8.270 nan 0.000 0.446 320 Q N 1.072 120.738 119.800 -0.225 0.000 1.994 320 Q HA -0.050 4.292 4.340 0.003 0.000 0.198 320 Q C 2.024 177.823 176.000 -0.336 0.000 0.976 320 Q CA 1.435 56.977 55.803 -0.435 0.000 0.828 320 Q CB -0.302 27.971 28.738 -0.776 0.000 0.894 320 Q HN 0.270 nan 8.270 nan 0.000 0.432 321 L N 0.102 121.176 121.223 -0.247 0.000 2.089 321 L HA -0.267 4.074 4.340 0.003 0.000 0.213 321 L C 2.332 179.215 176.870 0.022 0.000 1.079 321 L CA 1.234 56.015 54.840 -0.098 0.000 0.758 321 L CB -1.002 41.051 42.059 -0.010 0.000 0.891 321 L HN 0.339 nan 8.230 nan 0.000 0.433 322 A N 0.457 123.315 122.820 0.064 0.000 1.865 322 A HA -0.225 4.096 4.320 0.003 0.000 0.217 322 A C 2.309 179.885 177.584 -0.014 0.000 1.191 322 A CA 1.792 53.862 52.037 0.055 0.000 0.623 322 A CB -0.381 18.662 19.000 0.072 0.000 0.826 322 A HN 0.330 nan 8.150 nan 0.000 0.444 323 K N -0.324 120.040 120.400 -0.061 0.000 2.074 323 K HA -0.195 4.127 4.320 0.003 0.000 0.209 323 K C 2.194 178.768 176.600 -0.043 0.000 1.048 323 K CA 1.649 57.895 56.287 -0.068 0.000 0.926 323 K CB -1.011 31.417 32.500 -0.121 0.000 0.713 323 K HN 0.608 nan 8.250 nan 0.000 0.444 324 C N 0.877 120.144 119.300 -0.056 0.000 2.453 324 C HA -0.038 4.423 4.460 0.003 0.000 0.277 324 C C 2.944 177.932 174.990 -0.004 0.000 1.262 324 C CA 0.139 59.154 59.018 -0.005 0.000 1.718 324 C CB -0.744 26.997 27.740 0.000 0.000 2.031 324 C HN 0.210 nan 8.230 nan 0.000 0.480 325 V N 2.160 122.056 119.914 -0.030 0.000 2.332 325 V HA -0.197 3.925 4.120 0.003 0.000 0.248 325 V C 2.508 178.577 176.094 -0.043 0.000 1.055 325 V CA 2.637 64.897 62.300 -0.066 0.000 1.038 325 V CB -0.734 31.022 31.823 -0.113 0.000 0.651 325 V HN 0.780 nan 8.190 nan 0.000 0.450 326 S N -1.122 114.562 115.700 -0.027 0.000 2.603 326 S HA 0.050 4.521 4.470 0.003 0.000 0.220 326 S C 1.123 175.735 174.600 0.022 0.000 0.967 326 S CA 0.483 58.673 58.200 -0.017 0.000 0.920 326 S CB -0.227 62.953 63.200 -0.032 0.000 0.773 326 S HN 0.461 nan 8.310 nan 0.000 0.529 327 S N 3.157 118.884 115.700 0.046 0.000 2.558 327 S HA 0.161 4.633 4.470 0.003 0.000 0.293 327 S C -1.671 173.025 174.600 0.159 0.000 1.292 327 S CA -0.929 57.326 58.200 0.091 0.000 1.063 327 S CB 0.582 63.842 63.200 0.100 0.000 0.831 327 S HN 0.198 nan 8.310 nan 0.000 0.499 328 P HA 0.023 nan 4.420 nan 0.000 0.242 328 P C -0.143 177.437 177.300 0.466 0.000 1.197 328 P CA 0.518 63.798 63.100 0.299 0.000 0.765 328 P CB -0.090 31.718 31.700 0.180 0.000 0.936 329 H N 0.598 119.817 119.070 0.247 0.000 2.761 329 H HA 0.063 4.621 4.556 0.002 0.000 0.284 329 H C 0.955 176.403 175.328 0.199 0.000 1.105 329 H CA -0.709 55.477 56.048 0.231 0.000 1.352 329 H CB 0.333 30.133 29.762 0.063 0.000 1.423 329 H HN -0.000 nan 8.280 nan 0.000 0.464 330 F N 3.603 123.695 119.950 0.237 0.000 2.154 330 F HA -0.221 4.308 4.527 0.002 0.000 0.301 330 F C 1.685 177.568 175.800 0.139 0.000 1.087 330 F CA 1.164 59.225 58.000 0.101 0.000 1.274 330 F CB -0.300 38.679 39.000 -0.035 0.000 1.009 330 F HN 0.453 nan 8.300 nan 0.000 0.485 331 Q N 0.535 119.926 119.800 -0.682 0.000 2.297 331 Q HA -0.042 4.299 4.340 0.003 0.000 0.204 331 Q C 2.369 178.310 176.000 -0.099 0.000 0.962 331 Q CA 1.282 56.826 55.803 -0.433 0.000 0.879 331 Q CB -0.093 28.377 28.738 -0.447 0.000 0.947 331 Q HN 0.488 nan 8.270 nan 0.000 0.462 332 V N 0.454 120.386 119.914 0.029 0.000 2.379 332 V HA -0.160 3.961 4.120 0.003 0.000 0.243 332 V C 2.219 178.332 176.094 0.032 0.000 1.035 332 V CA 1.606 63.900 62.300 -0.009 0.000 1.035 332 V CB -0.820 30.984 31.823 -0.032 0.000 0.673 332 V HN 0.337 nan 8.190 nan 0.000 0.457 333 A N -0.098 122.758 122.820 0.060 0.000 1.865 333 A HA -0.305 4.016 4.320 0.003 0.000 0.217 333 A C 2.233 179.821 177.584 0.007 0.000 1.191 333 A CA 2.283 54.336 52.037 0.026 0.000 0.623 333 A CB -0.624 18.399 19.000 0.039 0.000 0.826 333 A HN 0.610 nan 8.150 nan 0.000 0.444 334 E N -0.861 119.354 120.200 0.026 0.000 2.033 334 E HA -0.298 4.053 4.350 0.003 0.000 0.199 334 E C 2.295 178.962 176.600 0.112 0.000 1.011 334 E CA 1.687 58.123 56.400 0.059 0.000 0.815 334 E CB -0.124 29.616 29.700 0.066 0.000 0.755 334 E HN 0.381 nan 8.360 nan 0.000 0.451 335 R N 0.417 120.963 120.500 0.077 0.000 2.127 335 R HA -0.108 4.234 4.340 0.003 0.000 0.238 335 R C 1.878 178.292 176.300 0.190 0.000 1.134 335 R CA 1.643 57.822 56.100 0.130 0.000 0.975 335 R CB -0.737 29.608 30.300 0.074 0.000 0.865 335 R HN 0.281 nan 8.270 nan 0.000 0.447 336 A N 0.190 123.043 122.820 0.056 0.000 1.841 336 A HA -0.084 4.238 4.320 0.003 0.000 0.214 336 A C 2.189 179.842 177.584 0.114 0.000 1.195 336 A CA 1.470 53.454 52.037 -0.088 0.000 0.611 336 A CB -0.698 18.255 19.000 -0.078 0.000 0.835 336 A HN 0.327 nan 8.150 nan 0.000 0.443 337 L N -2.115 119.149 121.223 0.068 0.000 2.187 337 L HA -0.197 4.145 4.340 0.003 0.000 0.213 337 L C 2.414 179.478 176.870 0.324 0.000 1.100 337 L CA 1.278 56.107 54.840 -0.018 0.000 0.765 337 L CB -0.538 41.415 42.059 -0.178 0.000 0.904 337 L HN 0.565 nan 8.230 nan 0.000 0.437 338 Y N -1.157 119.313 120.300 0.284 0.000 2.574 338 Y HA -0.244 4.308 4.550 0.002 0.000 0.294 338 Y C 2.166 178.366 175.900 0.499 0.000 1.142 338 Y CA 1.056 59.356 58.100 0.333 0.000 1.314 338 Y CB -0.231 38.382 38.460 0.254 0.000 0.991 338 Y HN 0.126 nan 8.280 nan 0.000 0.555 339 Y N -1.946 118.652 120.300 0.497 0.000 2.315 339 Y HA -0.353 4.198 4.550 0.003 0.000 0.288 339 Y C 2.048 178.100 175.900 0.254 0.000 1.154 339 Y CA 0.516 58.838 58.100 0.370 0.000 1.229 339 Y CB -0.308 38.375 38.460 0.372 0.000 0.980 339 Y HN 0.286 nan 8.280 nan 0.000 0.540 340 W N 0.372 121.798 121.300 0.210 0.000 2.465 340 W HA -0.126 4.535 4.660 0.002 0.000 0.268 340 W C 0.766 177.293 176.519 0.014 0.000 1.242 340 W CA 0.843 58.263 57.345 0.126 0.000 1.248 340 W CB -0.461 29.065 29.460 0.109 0.000 1.118 340 W HN 0.248 nan 8.180 nan 0.000 0.587 341 N N 0.735 119.488 118.700 0.088 0.000 2.362 341 N HA -0.064 4.678 4.740 0.003 0.000 0.204 341 N C 0.172 175.650 175.510 -0.053 0.000 1.166 341 N CA -0.036 52.963 53.050 -0.084 0.000 0.831 341 N CB -0.179 38.062 38.487 -0.410 0.000 1.008 341 N HN -0.096 nan 8.380 nan 0.000 0.472 342 N N 1.111 119.810 118.700 -0.002 0.000 2.558 342 N HA 0.075 4.816 4.740 0.003 0.000 0.242 342 N C 0.873 176.381 175.510 -0.003 0.000 0.979 342 N CA 0.157 53.206 53.050 -0.003 0.000 0.931 342 N CB 0.847 39.317 38.487 -0.029 0.000 1.122 342 N HN 0.248 nan 8.380 nan 0.000 0.508 343 E N 3.378 123.594 120.200 0.026 0.000 2.086 343 E HA -0.274 4.078 4.350 0.003 0.000 0.200 343 E C 1.252 177.889 176.600 0.062 0.000 1.012 343 E CA 1.668 58.089 56.400 0.035 0.000 0.812 343 E CB -0.927 28.797 29.700 0.041 0.000 0.743 343 E HN 0.732 nan 8.360 nan 0.000 0.453 344 Y N 0.670 120.927 120.300 -0.071 0.000 2.163 344 Y HA -0.025 4.526 4.550 0.003 0.000 0.288 344 Y C 2.316 178.134 175.900 -0.138 0.000 1.136 344 Y CA 1.459 59.502 58.100 -0.095 0.000 1.147 344 Y CB -0.498 37.916 38.460 -0.077 0.000 0.987 344 Y HN 0.236 nan 8.280 nan 0.000 0.509 345 I N -0.608 119.787 120.570 -0.293 0.000 2.127 345 I HA -0.381 3.790 4.170 0.003 0.000 0.241 345 I C 2.411 178.345 176.117 -0.305 0.000 1.075 345 I CA 1.815 62.891 61.300 -0.374 0.000 1.334 345 I CB -0.439 37.423 38.000 -0.231 0.000 1.040 345 I HN 0.249 nan 8.210 nan 0.000 0.405 346 M N 0.928 120.403 119.600 -0.210 0.000 2.144 346 M HA -0.217 4.265 4.480 0.003 0.000 0.260 346 M C 2.545 178.736 176.300 -0.182 0.000 1.067 346 M CA 2.254 57.437 55.300 -0.194 0.000 1.095 346 M CB -0.597 31.943 32.600 -0.101 0.000 1.365 346 M HN 0.408 nan 8.290 nan 0.000 0.406 347 S N -0.977 114.632 115.700 -0.151 0.000 2.395 347 S HA -0.067 4.404 4.470 0.003 0.000 0.225 347 S C 1.963 176.428 174.600 -0.226 0.000 1.027 347 S CA 0.933 59.053 58.200 -0.132 0.000 0.965 347 S CB -0.947 62.233 63.200 -0.034 0.000 0.812 347 S HN 0.542 nan 8.310 nan 0.000 0.482 348 L N 1.348 122.339 121.223 -0.386 0.000 2.083 348 L HA -0.069 4.272 4.340 0.003 0.000 0.209 348 L C 2.591 179.166 176.870 -0.492 0.000 1.083 348 L CA 1.061 55.529 54.840 -0.620 0.000 0.752 348 L CB -0.676 40.649 42.059 -1.223 0.000 0.899 348 L HN 0.334 nan 8.230 nan 0.000 0.433 349 I N -1.166 119.180 120.570 -0.374 0.000 2.163 349 I HA -0.281 3.890 4.170 0.003 0.000 0.243 349 I C 2.665 178.608 176.117 -0.291 0.000 1.085 349 I CA 1.288 62.396 61.300 -0.319 0.000 1.347 349 I CB -1.091 36.686 38.000 -0.372 0.000 1.044 349 I HN 0.191 nan 8.210 nan 0.000 0.408 350 S N 1.102 116.654 115.700 -0.246 0.000 2.359 350 S HA -0.218 4.253 4.470 0.003 0.000 0.222 350 S C 1.005 175.510 174.600 -0.160 0.000 1.038 350 S CA 2.096 60.182 58.200 -0.190 0.000 1.051 350 S CB -0.562 62.558 63.200 -0.133 0.000 0.944 350 S HN 0.703 nan 8.310 nan 0.000 0.433 351 D N -0.207 120.106 120.400 -0.144 0.000 2.690 351 D HA 0.187 4.829 4.640 0.003 0.000 0.236 351 D C 0.287 176.530 176.300 -0.095 0.000 1.218 351 D CA -0.063 53.873 54.000 -0.107 0.000 0.829 351 D CB -0.187 40.565 40.800 -0.080 0.000 1.009 351 D HN 0.086 nan 8.370 nan 0.000 0.482 352 N N -0.556 118.076 118.700 -0.114 0.000 2.073 352 N HA 0.111 4.853 4.740 0.003 0.000 0.227 352 N C 1.052 176.482 175.510 -0.132 0.000 1.367 352 N CA 0.323 53.328 53.050 -0.074 0.000 0.775 352 N CB 0.920 39.421 38.487 0.024 0.000 1.234 352 N HN 0.255 nan 8.380 nan 0.000 0.512 353 A N 0.929 123.640 122.820 -0.181 0.000 1.978 353 A HA -0.027 4.294 4.320 0.003 0.000 0.220 353 A C 2.331 179.783 177.584 -0.219 0.000 1.170 353 A CA 1.971 53.859 52.037 -0.248 0.000 0.636 353 A CB -0.380 18.470 19.000 -0.250 0.000 0.810 353 A HN 0.280 nan 8.150 nan 0.000 0.448 354 A N -0.098 122.620 122.820 -0.170 0.000 1.896 354 A HA -0.275 4.047 4.320 0.003 0.000 0.220 354 A C 2.139 179.635 177.584 -0.147 0.000 1.206 354 A CA 2.238 54.180 52.037 -0.157 0.000 0.647 354 A CB -0.385 18.548 19.000 -0.112 0.000 0.828 354 A HN 0.406 nan 8.150 nan 0.000 0.455 355 K N -1.025 119.302 120.400 -0.121 0.000 2.166 355 K HA 0.208 4.529 4.320 0.003 0.000 0.201 355 K C 1.905 178.438 176.600 -0.112 0.000 1.052 355 K CA 0.970 57.200 56.287 -0.095 0.000 0.969 355 K CB -0.419 32.043 32.500 -0.063 0.000 0.761 355 K HN 0.598 nan 8.250 nan 0.000 0.459 356 I N 0.998 121.457 120.570 -0.185 0.000 2.353 356 I HA -0.180 3.992 4.170 0.003 0.000 0.248 356 I C 2.365 178.394 176.117 -0.147 0.000 1.119 356 I CA 0.629 61.768 61.300 -0.269 0.000 1.417 356 I CB -0.065 37.609 38.000 -0.544 0.000 1.078 356 I HN -0.001 nan 8.210 nan 0.000 0.421 357 L N 1.149 122.278 121.223 -0.157 0.000 2.072 357 L HA -0.069 4.273 4.340 0.003 0.000 0.205 357 L C -0.509 176.434 176.870 0.122 0.000 1.079 357 L CA 1.453 56.280 54.840 -0.022 0.000 0.752 357 L CB -1.021 40.942 42.059 -0.160 0.000 0.906 357 L HN 0.155 nan 8.230 nan 0.000 0.436 358 P HA -0.131 nan 4.420 nan 0.000 0.226 358 P C 1.447 178.838 177.300 0.151 0.000 1.153 358 P CA 1.285 64.434 63.100 0.082 0.000 0.777 358 P CB -0.124 31.578 31.700 0.003 0.000 0.794 359 I N -6.374 114.274 120.570 0.131 0.000 2.867 359 I HA 0.034 4.206 4.170 0.003 0.000 0.265 359 I C 1.802 178.040 176.117 0.201 0.000 1.162 359 I CA 0.931 62.316 61.300 0.142 0.000 1.471 359 I CB -0.534 37.529 38.000 0.106 0.000 1.123 359 I HN -0.263 nan 8.210 nan 0.000 0.440 360 M N 0.696 120.467 119.600 0.285 0.000 2.254 360 M HA -0.004 4.477 4.480 0.003 0.000 0.265 360 M C 2.254 178.735 176.300 0.303 0.000 1.066 360 M CA 1.491 57.008 55.300 0.362 0.000 1.123 360 M CB -1.222 31.758 32.600 0.633 0.000 1.388 360 M HN 0.448 nan 8.290 nan 0.000 0.425 361 F N 2.137 122.220 119.950 0.221 0.000 2.075 361 F HA -0.101 4.428 4.527 0.003 0.000 0.297 361 F C -0.837 175.047 175.800 0.141 0.000 1.113 361 F CA 1.628 59.738 58.000 0.183 0.000 1.218 361 F CB -1.840 37.267 39.000 0.179 0.000 0.984 361 F HN 0.110 nan 8.300 nan 0.000 0.472 362 P HA -0.168 nan 4.420 nan 0.000 0.216 362 P C 2.027 179.231 177.300 -0.160 0.000 1.153 362 P CA 2.206 65.189 63.100 -0.195 0.000 0.858 362 P CB -0.112 31.595 31.700 0.011 0.000 0.789 363 S N -0.080 115.576 115.700 -0.074 0.000 2.354 363 S HA -0.128 4.344 4.470 0.003 0.000 0.219 363 S C 1.720 176.252 174.600 -0.113 0.000 1.035 363 S CA 1.502 59.665 58.200 -0.062 0.000 1.037 363 S CB -1.142 62.048 63.200 -0.017 0.000 0.956 363 S HN 0.162 nan 8.310 nan 0.000 0.428 364 L N -0.838 120.297 121.223 -0.147 0.000 2.478 364 L HA 0.089 4.430 4.340 0.003 0.000 0.223 364 L C 2.054 178.803 176.870 -0.201 0.000 1.140 364 L CA 1.394 56.120 54.840 -0.189 0.000 0.842 364 L CB -1.123 40.788 42.059 -0.247 0.000 0.953 364 L HN 0.305 nan 8.230 nan 0.000 0.452 365 Y N 2.007 122.061 120.300 -0.411 0.000 2.184 365 Y HA -0.082 4.470 4.550 0.002 0.000 0.290 365 Y C 2.850 178.609 175.900 -0.234 0.000 1.129 365 Y CA 1.439 59.294 58.100 -0.409 0.000 1.144 365 Y CB -0.055 37.910 38.460 -0.825 0.000 0.995 365 Y HN 0.031 nan 8.280 nan 0.000 0.513 366 R N 0.088 120.544 120.500 -0.074 0.000 2.200 366 R HA -0.132 4.210 4.340 0.003 0.000 0.234 366 R C 0.993 177.194 176.300 -0.166 0.000 1.127 366 R CA 1.280 57.333 56.100 -0.079 0.000 0.989 366 R CB -0.243 30.033 30.300 -0.040 0.000 0.869 366 R HN 0.443 nan 8.270 nan 0.000 0.459 367 N N -0.317 118.263 118.700 -0.199 0.000 2.203 367 N HA -0.000 4.741 4.740 0.003 0.000 0.207 367 N C 1.014 176.339 175.510 -0.308 0.000 1.130 367 N CA 0.348 53.270 53.050 -0.213 0.000 0.861 367 N CB 0.936 39.343 38.487 -0.132 0.000 1.005 367 N HN 0.183 nan 8.380 nan 0.000 0.507 368 S N 0.491 115.994 115.700 -0.328 0.000 2.421 368 S HA 0.080 4.551 4.470 0.003 0.000 0.224 368 S C 1.769 176.288 174.600 -0.135 0.000 1.035 368 S CA 0.390 58.405 58.200 -0.308 0.000 0.953 368 S CB 0.144 63.206 63.200 -0.230 0.000 0.810 368 S HN -0.042 nan 8.310 nan 0.000 0.497 369 K N 1.136 121.422 120.400 -0.190 0.000 2.103 369 K HA 0.096 4.417 4.320 0.003 0.000 0.207 369 K C 0.819 177.397 176.600 -0.038 0.000 1.048 369 K CA 1.102 57.341 56.287 -0.079 0.000 0.930 369 K CB -0.673 31.762 32.500 -0.108 0.000 0.716 369 K HN 0.512 nan 8.250 nan 0.000 0.444 370 T N -0.695 113.748 114.554 -0.185 0.000 2.886 370 T HA 0.306 4.657 4.350 0.003 0.000 0.330 370 T C -2.271 172.218 174.700 -0.352 0.000 1.488 370 T CA -0.637 61.343 62.100 -0.200 0.000 1.054 370 T CB 1.135 69.960 68.868 -0.072 0.000 1.348 370 T HN 0.261 nan 8.240 nan 0.000 0.489 371 H N 2.768 121.585 119.070 -0.422 0.000 3.123 371 H HA 0.241 4.798 4.556 0.003 0.000 0.346 371 H C 0.357 175.585 175.328 -0.168 0.000 1.138 371 H CA -0.633 55.189 56.048 -0.377 0.000 1.273 371 H CB 1.023 30.383 29.762 -0.669 0.000 1.926 371 H HN 0.847 nan 8.280 nan 0.000 0.524 372 W N 3.809 125.137 121.300 0.047 0.000 2.425 372 W HA -0.025 4.636 4.660 0.003 0.000 0.277 372 W C -0.582 176.007 176.519 0.116 0.000 1.231 372 W CA 0.287 57.666 57.345 0.057 0.000 1.248 372 W CB -0.131 29.317 29.460 -0.021 0.000 1.117 372 W HN 0.417 nan 8.180 nan 0.000 0.568 373 N N 1.575 119.959 118.700 -0.526 0.000 2.444 373 N HA 0.129 4.871 4.740 0.003 0.000 0.262 373 N C 0.714 175.929 175.510 -0.492 0.000 0.974 373 N CA -0.259 52.284 53.050 -0.844 0.000 0.933 373 N CB 1.467 38.984 38.487 -1.616 0.000 1.137 373 N HN -0.164 nan 8.380 nan 0.000 0.498 374 K N 0.963 121.204 120.400 -0.265 0.000 2.097 374 K HA -0.067 4.254 4.320 0.003 0.000 0.205 374 K C 1.252 177.751 176.600 -0.170 0.000 1.050 374 K CA 1.336 57.541 56.287 -0.136 0.000 0.938 374 K CB 0.124 32.581 32.500 -0.072 0.000 0.718 374 K HN 0.564 nan 8.250 nan 0.000 0.442 375 T N 2.231 116.656 114.554 -0.214 0.000 2.708 375 T HA -0.128 4.224 4.350 0.003 0.000 0.266 375 T C 1.864 176.442 174.700 -0.202 0.000 1.037 375 T CA 1.578 63.579 62.100 -0.165 0.000 1.146 375 T CB -0.231 68.558 68.868 -0.133 0.000 0.865 375 T HN 0.366 nan 8.240 nan 0.000 0.435 376 I N -0.860 119.502 120.570 -0.345 0.000 2.617 376 I HA -0.034 4.138 4.170 0.003 0.000 0.256 376 I C 2.346 178.189 176.117 -0.457 0.000 1.167 376 I CA 1.423 62.482 61.300 -0.402 0.000 1.469 376 I CB -0.799 36.925 38.000 -0.461 0.000 1.098 376 I HN 0.322 nan 8.210 nan 0.000 0.436 377 H N 1.665 120.355 119.070 -0.633 0.000 2.319 377 H HA -0.127 4.431 4.556 0.003 0.000 0.299 377 H C 2.432 177.526 175.328 -0.389 0.000 1.092 377 H CA 1.427 57.163 56.048 -0.519 0.000 1.302 377 H CB -0.001 29.536 29.762 -0.374 0.000 1.373 377 H HN 0.468 nan 8.280 nan 0.000 0.497 378 G N 0.307 109.040 108.800 -0.113 0.000 2.442 378 G HA2 -0.233 3.729 3.960 0.003 0.000 0.219 378 G HA3 -0.233 3.729 3.960 0.003 0.000 0.219 378 G C 1.668 176.535 174.900 -0.054 0.000 1.141 378 G CA 0.841 45.911 45.100 -0.049 0.000 0.763 378 G HN 0.319 nan 8.290 nan 0.000 0.554 379 L N 0.511 121.662 121.223 -0.120 0.000 2.179 379 L HA 0.136 4.477 4.340 0.003 0.000 0.208 379 L C 2.618 179.362 176.870 -0.210 0.000 1.096 379 L CA 0.225 54.983 54.840 -0.136 0.000 0.779 379 L CB -0.192 41.788 42.059 -0.131 0.000 0.922 379 L HN 0.263 nan 8.230 nan 0.000 0.443 380 I N -1.253 119.169 120.570 -0.248 0.000 2.406 380 I HA -0.271 3.900 4.170 0.003 0.000 0.249 380 I C 2.278 178.294 176.117 -0.168 0.000 1.122 380 I CA 1.612 62.740 61.300 -0.286 0.000 1.431 380 I CB -0.522 37.292 38.000 -0.309 0.000 1.087 380 I HN 0.246 nan 8.210 nan 0.000 0.424 381 Y N 1.567 121.812 120.300 -0.092 0.000 2.165 381 Y HA -0.332 4.220 4.550 0.003 0.000 0.286 381 Y C 2.644 178.501 175.900 -0.072 0.000 1.155 381 Y CA 1.905 59.961 58.100 -0.073 0.000 1.164 381 Y CB -0.448 37.960 38.460 -0.087 0.000 0.978 381 Y HN 0.368 nan 8.280 nan 0.000 0.513 382 N N 0.305 119.049 118.700 0.074 0.000 2.188 382 N HA -0.161 4.581 4.740 0.003 0.000 0.184 382 N C 1.715 177.220 175.510 -0.009 0.000 1.018 382 N CA 1.317 54.384 53.050 0.029 0.000 0.858 382 N CB -0.302 38.188 38.487 0.006 0.000 0.989 382 N HN 0.279 nan 8.380 nan 0.000 0.426 383 A N 0.320 123.038 122.820 -0.169 0.000 1.897 383 A HA 0.013 4.335 4.320 0.003 0.000 0.215 383 A C 2.277 179.734 177.584 -0.213 0.000 1.181 383 A CA 0.808 52.615 52.037 -0.383 0.000 0.620 383 A CB -0.744 17.718 19.000 -0.898 0.000 0.821 383 A HN 0.358 nan 8.150 nan 0.000 0.443 384 L N -0.671 120.481 121.223 -0.119 0.000 2.083 384 L HA -0.197 4.145 4.340 0.003 0.000 0.209 384 L C 2.615 179.596 176.870 0.184 0.000 1.083 384 L CA 1.814 56.685 54.840 0.051 0.000 0.752 384 L CB -0.317 41.823 42.059 0.134 0.000 0.899 384 L HN 0.440 nan 8.230 nan 0.000 0.433 385 K N 0.366 120.856 120.400 0.149 0.000 2.026 385 K HA -0.161 4.161 4.320 0.003 0.000 0.208 385 K C 2.034 178.764 176.600 0.216 0.000 1.048 385 K CA 1.209 57.591 56.287 0.158 0.000 0.929 385 K CB -0.020 32.545 32.500 0.108 0.000 0.713 385 K HN 0.247 nan 8.250 nan 0.000 0.439 386 L N 0.164 121.552 121.223 0.275 0.000 2.362 386 L HA -0.120 4.222 4.340 0.003 0.000 0.219 386 L C 2.022 179.177 176.870 0.475 0.000 1.134 386 L CA 0.642 55.695 54.840 0.355 0.000 0.807 386 L CB -0.363 41.966 42.059 0.449 0.000 0.927 386 L HN 0.167 nan 8.230 nan 0.000 0.447 387 F N 0.007 120.083 119.950 0.210 0.000 2.219 387 F HA -0.029 4.499 4.527 0.002 0.000 0.294 387 F C 2.507 178.370 175.800 0.106 0.000 1.086 387 F CA 0.887 58.994 58.000 0.178 0.000 1.330 387 F CB -0.443 38.701 39.000 0.240 0.000 1.047 387 F HN -0.027 nan 8.300 nan 0.000 0.495 388 M N -0.502 119.276 119.600 0.297 0.000 2.229 388 M HA -0.170 4.312 4.480 0.003 0.000 0.264 388 M C 1.743 178.106 176.300 0.106 0.000 1.063 388 M CA 1.414 56.813 55.300 0.164 0.000 1.114 388 M CB -0.499 32.196 32.600 0.157 0.000 1.387 388 M HN 0.095 nan 8.290 nan 0.000 0.420 389 E N 0.081 120.352 120.200 0.119 0.000 2.333 389 E HA -0.143 4.208 4.350 0.003 0.000 0.198 389 E C 1.878 178.504 176.600 0.042 0.000 1.007 389 E CA 0.890 57.337 56.400 0.078 0.000 0.845 389 E CB -0.074 29.680 29.700 0.090 0.000 0.766 389 E HN 0.569 nan 8.360 nan 0.000 0.507 390 M N -0.114 119.503 119.600 0.027 0.000 2.216 390 M HA -0.023 4.459 4.480 0.003 0.000 0.264 390 M C 0.558 176.825 176.300 -0.056 0.000 1.080 390 M CA 0.767 56.042 55.300 -0.040 0.000 1.153 390 M CB 0.271 32.800 32.600 -0.118 0.000 1.356 390 M HN -0.073 nan 8.290 nan 0.000 0.432 391 N N 0.047 118.716 118.700 -0.051 0.000 2.616 391 N HA 0.090 4.831 4.740 0.003 0.000 0.281 391 N C -1.274 174.224 175.510 -0.019 0.000 1.145 391 N CA -0.335 52.684 53.050 -0.052 0.000 0.919 391 N CB 1.058 39.482 38.487 -0.105 0.000 1.509 391 N HN -0.130 nan 8.380 nan 0.000 0.537 392 Q N 2.367 122.176 119.800 0.015 0.000 2.362 392 Q HA 0.197 4.538 4.340 0.003 0.000 0.305 392 Q C -0.692 175.350 176.000 0.070 0.000 1.120 392 Q CA 0.851 56.682 55.803 0.046 0.000 1.011 392 Q CB 0.153 28.919 28.738 0.047 0.000 1.048 392 Q HN 0.529 nan 8.270 nan 0.000 0.386 393 K N 5.229 125.670 120.400 0.069 0.000 2.540 393 K HA 0.307 4.629 4.320 0.003 0.000 0.218 393 K C -0.025 176.661 176.600 0.142 0.000 1.017 393 K CA -0.333 56.037 56.287 0.139 0.000 1.029 393 K CB -0.157 32.296 32.500 -0.078 0.000 1.348 393 K HN 0.764 nan 8.250 nan 0.000 0.508 394 L N 1.065 122.391 121.223 0.173 0.000 2.713 394 L HA 0.274 4.615 4.340 0.003 0.000 0.245 394 L C -0.056 176.766 176.870 -0.079 0.000 1.169 394 L CA -0.295 54.550 54.840 0.008 0.000 0.962 394 L CB -0.843 41.192 42.059 -0.039 0.000 1.161 394 L HN 0.519 nan 8.230 nan 0.000 0.427 395 F N 0.976 120.795 119.950 -0.218 0.000 2.662 395 F HA 0.025 4.554 4.527 0.002 0.000 0.343 395 F C 1.226 176.852 175.800 -0.290 0.000 1.302 395 F CA 0.041 57.911 58.000 -0.216 0.000 1.142 395 F CB -0.432 38.450 39.000 -0.195 0.000 1.524 395 F HN 0.130 nan 8.300 nan 0.000 0.668 396 D N 1.015 121.349 120.400 -0.109 0.000 2.358 396 D HA -0.029 4.613 4.640 0.003 0.000 0.224 396 D C 0.097 176.385 176.300 -0.021 0.000 1.123 396 D CA 0.232 54.195 54.000 -0.062 0.000 0.833 396 D CB -0.002 40.763 40.800 -0.059 0.000 0.946 396 D HN 0.566 nan 8.370 nan 0.000 0.505 397 D N 0.461 120.852 120.400 -0.016 0.000 2.671 397 D HA -0.031 4.611 4.640 0.003 0.000 0.228 397 D C 1.256 177.596 176.300 0.067 0.000 1.102 397 D CA -0.351 53.658 54.000 0.015 0.000 1.044 397 D CB -0.065 40.745 40.800 0.017 0.000 1.113 397 D HN -0.004 nan 8.370 nan 0.000 0.480 398 C N 0.466 119.810 119.300 0.073 0.000 2.469 398 C HA 0.087 4.548 4.460 0.003 0.000 0.309 398 C C 2.431 177.455 174.990 0.058 0.000 1.385 398 C CA 0.711 59.794 59.018 0.108 0.000 1.890 398 C CB -0.359 27.481 27.740 0.166 0.000 2.245 398 C HN 0.554 nan 8.230 nan 0.000 0.530 399 T N -0.158 114.415 114.554 0.032 0.000 3.035 399 T HA 0.014 4.366 4.350 0.003 0.000 0.268 399 T C 2.105 176.820 174.700 0.024 0.000 1.109 399 T CA 2.485 64.600 62.100 0.026 0.000 1.119 399 T CB -0.362 68.519 68.868 0.021 0.000 0.900 399 T HN 0.827 nan 8.240 nan 0.000 0.503 400 Q N 0.620 120.435 119.800 0.024 0.000 2.124 400 Q HA -0.106 4.235 4.340 0.003 0.000 0.202 400 Q C 2.073 178.090 176.000 0.028 0.000 0.977 400 Q CA 1.921 57.737 55.803 0.022 0.000 0.850 400 Q CB -0.823 27.927 28.738 0.019 0.000 0.901 400 Q HN 0.813 nan 8.270 nan 0.000 0.429 401 Q N -1.447 118.376 119.800 0.038 0.000 2.123 401 Q HA 0.041 4.383 4.340 0.003 0.000 0.199 401 Q C 2.175 178.194 176.000 0.032 0.000 0.966 401 Q CA 1.503 57.329 55.803 0.038 0.000 0.845 401 Q CB -0.305 28.463 28.738 0.051 0.000 0.907 401 Q HN 0.853 nan 8.270 nan 0.000 0.439 402 F N 1.360 121.329 119.950 0.031 0.000 2.408 402 F HA -0.087 4.442 4.527 0.003 0.000 0.300 402 F C 2.166 177.978 175.800 0.022 0.000 1.090 402 F CA 1.399 59.415 58.000 0.026 0.000 1.427 402 F CB -0.389 38.627 39.000 0.027 0.000 1.070 402 F HN -0.039 nan 8.300 nan 0.000 0.549 403 K N 0.173 120.586 120.400 0.021 0.000 2.168 403 K HA 0.201 4.523 4.320 0.003 0.000 0.201 403 K C 2.580 179.190 176.600 0.016 0.000 1.049 403 K CA 0.988 57.285 56.287 0.017 0.000 0.974 403 K CB -0.485 32.023 32.500 0.015 0.000 0.792 403 K HN 0.335 nan 8.250 nan 0.000 0.463 404 A N 1.583 124.413 122.820 0.018 0.000 2.032 404 A HA -0.199 4.122 4.320 0.003 0.000 0.221 404 A C 1.826 179.420 177.584 0.017 0.000 1.165 404 A CA 1.790 53.838 52.037 0.018 0.000 0.645 404 A CB -0.355 18.657 19.000 0.020 0.000 0.807 404 A HN 0.457 nan 8.150 nan 0.000 0.453 405 E N -1.003 119.208 120.200 0.018 0.000 2.230 405 E HA -0.087 4.265 4.350 0.003 0.000 0.192 405 E C 2.053 178.662 176.600 0.015 0.000 0.987 405 E CA 0.573 56.983 56.400 0.017 0.000 0.841 405 E CB -0.026 29.685 29.700 0.018 0.000 0.783 405 E HN 0.516 nan 8.360 nan 0.000 0.481 406 K N 1.251 121.659 120.400 0.015 0.000 2.097 406 K HA -0.109 4.212 4.320 0.003 0.000 0.205 406 K C 2.006 178.614 176.600 0.013 0.000 1.050 406 K CA 0.789 57.084 56.287 0.013 0.000 0.938 406 K CB -0.028 32.480 32.500 0.013 0.000 0.718 406 K HN 0.151 nan 8.250 nan 0.000 0.442 407 L N 1.245 122.476 121.223 0.013 0.000 2.056 407 L HA -0.155 4.186 4.340 0.003 0.000 0.207 407 L C 2.995 179.874 176.870 0.013 0.000 1.078 407 L CA 1.835 56.682 54.840 0.013 0.000 0.749 407 L CB -0.663 41.403 42.059 0.012 0.000 0.901 407 L HN 0.170 nan 8.230 nan 0.000 0.433 408 K N 0.154 120.562 120.400 0.014 0.000 2.152 408 K HA -0.207 4.115 4.320 0.003 0.000 0.206 408 K C 1.806 178.416 176.600 0.015 0.000 1.048 408 K CA 1.760 58.056 56.287 0.014 0.000 0.933 408 K CB -0.713 31.795 32.500 0.014 0.000 0.721 408 K HN 0.486 nan 8.250 nan 0.000 0.447 409 E N -0.602 119.607 120.200 0.016 0.000 2.216 409 E HA -0.068 4.284 4.350 0.003 0.000 0.192 409 E C 2.759 179.370 176.600 0.018 0.000 0.988 409 E CA 1.057 57.467 56.400 0.017 0.000 0.834 409 E CB 0.058 29.767 29.700 0.015 0.000 0.772 409 E HN 0.644 nan 8.360 nan 0.000 0.479 410 K N 0.815 121.225 120.400 0.016 0.000 2.155 410 K HA 0.061 4.382 4.320 0.003 0.000 0.203 410 K C 2.223 178.834 176.600 0.018 0.000 1.052 410 K CA 1.082 57.378 56.287 0.016 0.000 0.948 410 K CB -1.588 30.920 32.500 0.013 0.000 0.728 410 K HN 0.154 nan 8.250 nan 0.000 0.448 411 L N 1.053 122.287 121.223 0.018 0.000 2.093 411 L HA 0.071 4.413 4.340 0.003 0.000 0.208 411 L C 2.613 179.496 176.870 0.023 0.000 1.085 411 L CA 2.601 57.452 54.840 0.019 0.000 0.755 411 L CB -1.269 40.800 42.059 0.015 0.000 0.904 411 L HN 0.529 nan 8.230 nan 0.000 0.435 412 K N -0.813 119.602 120.400 0.024 0.000 1.991 412 K HA -0.175 4.147 4.320 0.003 0.000 0.212 412 K C 2.276 178.900 176.600 0.041 0.000 1.049 412 K CA 2.033 58.338 56.287 0.030 0.000 0.932 412 K CB -0.299 32.217 32.500 0.028 0.000 0.717 412 K HN 0.650 nan 8.250 nan 0.000 0.441 413 M N 0.498 120.121 119.600 0.039 0.000 2.279 413 M HA -0.162 4.319 4.480 0.003 0.000 0.264 413 M C 1.766 178.097 176.300 0.051 0.000 1.062 413 M CA 1.501 56.829 55.300 0.046 0.000 1.099 413 M CB -0.192 32.428 32.600 0.032 0.000 1.394 413 M HN 0.054 nan 8.290 nan 0.000 0.426 414 K N 0.239 120.664 120.400 0.041 0.000 2.365 414 K HA -0.039 4.282 4.320 0.003 0.000 0.197 414 K C 2.284 178.912 176.600 0.046 0.000 1.042 414 K CA 1.123 57.434 56.287 0.040 0.000 0.987 414 K CB -0.042 32.475 32.500 0.028 0.000 0.779 414 K HN 0.426 nan 8.250 nan 0.000 0.484 415 E N 1.827 122.055 120.200 0.046 0.000 2.046 415 E HA -0.124 4.227 4.350 0.003 0.000 0.190 415 E C 1.847 178.486 176.600 0.064 0.000 0.982 415 E CA 0.767 57.193 56.400 0.043 0.000 0.800 415 E CB -0.345 29.373 29.700 0.029 0.000 0.756 415 E HN 0.112 nan 8.360 nan 0.000 0.449 416 R N 0.557 121.114 120.500 0.096 0.000 2.105 416 R HA -0.141 4.200 4.340 0.003 0.000 0.239 416 R C 2.208 178.667 176.300 0.265 0.000 1.135 416 R CA 1.505 57.711 56.100 0.176 0.000 0.967 416 R CB -0.744 29.700 30.300 0.240 0.000 0.861 416 R HN 0.767 nan 8.270 nan 0.000 0.442 417 E N 1.565 121.873 120.200 0.180 0.000 2.049 417 E HA -0.232 4.120 4.350 0.003 0.000 0.198 417 E C 1.578 178.267 176.600 0.149 0.000 1.007 417 E CA 1.458 57.952 56.400 0.156 0.000 0.809 417 E CB 0.044 29.794 29.700 0.082 0.000 0.749 417 E HN 0.460 nan 8.360 nan 0.000 0.450 418 E N 0.014 120.272 120.200 0.097 0.000 2.077 418 E HA -0.197 4.155 4.350 0.003 0.000 0.193 418 E C 2.058 178.694 176.600 0.060 0.000 0.989 418 E CA 0.948 57.388 56.400 0.067 0.000 0.800 418 E CB -0.151 29.573 29.700 0.040 0.000 0.746 418 E HN 0.394 nan 8.360 nan 0.000 0.452 419 A N 0.632 123.478 122.820 0.044 0.000 1.877 419 A HA -0.178 4.144 4.320 0.003 0.000 0.216 419 A C 1.800 179.360 177.584 -0.040 0.000 1.186 419 A CA 1.205 53.218 52.037 -0.040 0.000 0.620 419 A CB -1.070 17.858 19.000 -0.120 0.000 0.822 419 A HN 0.355 nan 8.150 nan 0.000 0.443 420 W N -0.188 121.112 121.300 0.001 0.000 2.363 420 W HA -0.079 4.581 4.660 -0.000 0.000 0.296 420 W C 1.778 178.298 176.519 0.001 0.000 1.212 420 W CA 1.354 58.699 57.345 0.001 0.000 1.260 420 W CB -0.170 29.290 29.460 0.001 0.000 1.131 420 W HN 0.101 nan 8.180 nan 0.000 0.530 421 V N 0.275 120.328 119.914 0.231 0.000 3.636 421 V HA -0.047 4.074 4.120 0.003 0.000 0.279 421 V C 1.284 177.427 176.094 0.082 0.000 1.263 421 V CA 1.176 63.557 62.300 0.135 0.000 1.182 421 V CB -0.729 31.153 31.823 0.099 0.000 0.955 421 V HN 0.114 nan 8.190 nan 0.000 0.443 422 K N -0.450 119.988 120.400 0.063 0.000 2.413 422 K HA 0.381 4.702 4.320 0.003 0.000 0.204 422 K C 1.563 178.167 176.600 0.006 0.000 1.041 422 K CA -0.095 56.206 56.287 0.024 0.000 1.082 422 K CB 0.330 32.832 32.500 0.003 0.000 0.871 422 K HN 0.306 nan 8.250 nan 0.000 0.535 423 I N 1.482 122.066 120.570 0.023 0.000 2.361 423 I HA -0.167 4.005 4.170 0.003 0.000 0.251 423 I C -0.185 175.948 176.117 0.026 0.000 1.133 423 I CA 1.032 62.339 61.300 0.012 0.000 1.413 423 I CB 0.126 38.164 38.000 0.063 0.000 1.073 423 I HN 0.162 nan 8.210 nan 0.000 0.424 424 E N 3.054 123.280 120.200 0.043 0.000 2.059 424 E HA 0.014 4.365 4.350 0.003 0.000 0.262 424 E C -0.272 176.340 176.600 0.019 0.000 1.230 424 E CA 0.007 56.427 56.400 0.033 0.000 0.951 424 E CB -0.494 29.229 29.700 0.038 0.000 1.038 424 E HN 0.392 nan 8.360 nan 0.000 0.425 425 N N 0.921 119.626 118.700 0.010 0.000 2.653 425 N HA 0.671 5.412 4.740 0.003 0.000 0.294 425 N C -0.580 174.930 175.510 -0.001 0.000 1.305 425 N CA -0.632 52.418 53.050 0.000 0.000 0.827 425 N CB 0.652 39.134 38.487 -0.009 0.000 1.415 425 N HN 0.208 nan 8.380 nan 0.000 0.546 426 L N 0.000 121.220 121.223 -0.005 0.000 2.949 426 L HA 0.000 4.342 4.340 0.003 0.000 0.249 426 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 426 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 426 L HN 0.000 nan 8.230 nan 0.000 0.502