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 3i9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.134 176.117 0.029 0.000 1.063 1 I CA 0.000 61.309 61.300 0.016 0.000 1.566 1 I CB 0.000 38.028 38.000 0.046 0.000 1.214 2 V N 6.606 126.547 119.914 0.045 0.000 2.406 2 V HA 0.408 4.548 4.120 0.034 0.000 0.272 2 V C -2.090 174.060 176.094 0.092 0.000 1.043 2 V CA -1.285 61.050 62.300 0.059 0.000 0.915 2 V CB 0.685 32.538 31.823 0.050 0.000 0.988 2 V HN 0.530 nan 8.190 nan 0.000 0.466 3 P HA 0.142 nan 4.420 nan 0.000 0.269 3 P C 0.147 177.553 177.300 0.176 0.000 1.209 3 P CA -0.143 63.063 63.100 0.178 0.000 0.776 3 P CB 0.133 31.963 31.700 0.217 0.000 0.876 4 T N 3.478 118.154 114.554 0.203 0.000 2.891 4 T HA -0.015 4.356 4.350 0.034 0.000 0.296 4 T C 0.704 175.508 174.700 0.174 0.000 1.025 4 T CA 0.163 62.368 62.100 0.175 0.000 1.149 4 T CB -0.122 68.861 68.868 0.191 0.000 1.007 4 T HN 0.258 nan 8.240 nan 0.000 0.528 5 R N 2.382 122.959 120.500 0.128 0.000 2.594 5 R HA 0.105 4.466 4.340 0.034 0.000 0.272 5 R C 0.509 176.871 176.300 0.103 0.000 1.074 5 R CA -0.307 55.864 56.100 0.118 0.000 1.105 5 R CB 0.232 30.581 30.300 0.082 0.000 1.008 5 R HN 0.741 nan 8.270 nan 0.000 0.472 6 E N 1.388 121.652 120.200 0.107 0.000 2.210 6 E HA -0.257 4.113 4.350 0.034 0.000 0.201 6 E C 0.564 177.169 176.600 0.009 0.000 1.339 6 E CA 0.024 56.453 56.400 0.048 0.000 0.699 6 E CB -0.933 28.776 29.700 0.014 0.000 1.126 6 E HN 0.456 nan 8.360 nan 0.000 0.355 7 L N 0.797 122.046 121.223 0.043 0.000 1.970 7 L HA -0.216 4.144 4.340 0.034 0.000 0.212 7 L C 2.389 179.198 176.870 -0.102 0.000 1.071 7 L CA 2.714 57.588 54.840 0.058 0.000 0.751 7 L CB -0.347 41.814 42.059 0.169 0.000 0.889 7 L HN 0.418 nan 8.230 nan 0.000 0.432 8 E N -0.735 119.195 120.200 -0.451 0.000 2.070 8 E HA -0.293 4.078 4.350 0.034 0.000 0.197 8 E C 1.925 178.213 176.600 -0.521 0.000 1.004 8 E CA 1.648 57.379 56.400 -1.114 0.000 0.805 8 E CB -0.080 28.813 29.700 -1.346 0.000 0.744 8 E HN 0.579 nan 8.360 nan 0.000 0.451 9 N N -0.055 118.472 118.700 -0.288 0.000 2.120 9 N HA -0.142 4.618 4.740 0.034 0.000 0.188 9 N C 1.872 177.338 175.510 -0.073 0.000 1.024 9 N CA 1.222 54.179 53.050 -0.155 0.000 0.852 9 N CB -0.345 38.084 38.487 -0.097 0.000 1.003 9 N HN 0.075 nan 8.380 nan 0.000 0.424 10 V N 0.912 120.803 119.914 -0.038 0.000 2.358 10 V HA -0.176 3.964 4.120 0.034 0.000 0.246 10 V C 1.993 178.099 176.094 0.020 0.000 1.047 10 V CA 1.181 63.480 62.300 -0.001 0.000 1.035 10 V CB -0.680 31.152 31.823 0.014 0.000 0.658 10 V HN 0.146 nan 8.190 nan 0.000 0.452 11 F N 0.727 120.597 119.950 -0.134 0.000 2.046 11 F HA -0.201 4.348 4.527 0.037 0.000 0.297 11 F C 2.101 177.858 175.800 -0.072 0.000 1.123 11 F CA 1.862 59.790 58.000 -0.119 0.000 1.199 11 F CB -0.378 38.577 39.000 -0.075 0.000 0.972 11 F HN 0.005 nan 8.300 nan 0.000 0.474 12 L N -0.007 121.353 121.223 0.228 0.000 2.079 12 L HA -0.171 4.189 4.340 0.034 0.000 0.210 12 L C 2.770 179.652 176.870 0.020 0.000 1.081 12 L CA 1.329 56.239 54.840 0.116 0.000 0.752 12 L CB -1.609 40.454 42.059 0.007 0.000 0.896 12 L HN 0.403 nan 8.230 nan 0.000 0.433 13 G N -0.308 108.493 108.800 0.002 0.000 2.414 13 G HA2 -0.220 3.761 3.960 0.034 0.000 0.215 13 G HA3 -0.220 3.761 3.960 0.034 0.000 0.215 13 G C 1.712 176.636 174.900 0.040 0.000 1.188 13 G CA 0.392 45.499 45.100 0.012 0.000 0.783 13 G HN 0.242 nan 8.290 nan 0.000 0.537 14 R N -0.682 119.839 120.500 0.035 0.000 2.105 14 R HA -0.114 4.247 4.340 0.034 0.000 0.239 14 R C 2.614 179.003 176.300 0.148 0.000 1.135 14 R CA 1.291 57.472 56.100 0.135 0.000 0.967 14 R CB -0.854 29.470 30.300 0.041 0.000 0.861 14 R HN 0.445 nan 8.270 nan 0.000 0.442 15 c N 0.952 119.536 118.600 -0.027 0.000 2.446 15 c HA -0.086 4.505 4.570 0.034 0.000 0.277 15 c C 2.584 176.707 174.090 0.054 0.000 1.275 15 c CA 0.895 57.193 56.329 -0.052 0.000 1.727 15 c CB -0.501 41.914 42.510 -0.158 0.000 2.010 15 c HN 0.309 nan 8.230 nan 0.000 0.486 16 K N 1.122 121.554 120.400 0.054 0.000 2.097 16 K HA -0.107 4.233 4.320 0.034 0.000 0.205 16 K C 1.757 178.401 176.600 0.072 0.000 1.050 16 K CA 2.195 58.517 56.287 0.059 0.000 0.938 16 K CB -0.751 31.773 32.500 0.040 0.000 0.718 16 K HN 0.557 nan 8.250 nan 0.000 0.442 17 D N -0.709 119.746 120.400 0.092 0.000 2.092 17 D HA -0.224 4.437 4.640 0.034 0.000 0.193 17 D C 1.838 178.176 176.300 0.062 0.000 0.994 17 D CA 1.269 55.321 54.000 0.087 0.000 0.828 17 D CB -0.383 40.506 40.800 0.148 0.000 0.963 17 D HN 0.293 nan 8.370 nan 0.000 0.450 18 Y N 1.542 121.817 120.300 -0.042 0.000 2.114 18 Y HA -0.150 4.420 4.550 0.033 0.000 0.284 18 Y C 2.359 178.211 175.900 -0.080 0.000 1.143 18 Y CA 2.388 60.392 58.100 -0.160 0.000 1.135 18 Y CB -0.505 37.822 38.460 -0.221 0.000 0.980 18 Y HN 0.072 nan 8.280 nan 0.000 0.499 19 E N -0.290 120.058 120.200 0.247 0.000 2.086 19 E HA -0.241 4.129 4.350 0.034 0.000 0.200 19 E C 1.864 178.500 176.600 0.058 0.000 1.012 19 E CA 2.004 58.502 56.400 0.163 0.000 0.812 19 E CB -0.210 29.552 29.700 0.104 0.000 0.743 19 E HN 0.457 nan 8.360 nan 0.000 0.453 20 I N 0.225 120.808 120.570 0.022 0.000 2.703 20 I HA -0.080 4.110 4.170 0.034 0.000 0.259 20 I C 2.333 178.419 176.117 -0.052 0.000 1.151 20 I CA 1.557 62.852 61.300 -0.008 0.000 1.470 20 I CB -0.505 37.495 38.000 -0.000 0.000 1.112 20 I HN 0.314 nan 8.210 nan 0.000 0.437 21 T N -2.929 111.567 114.554 -0.097 0.000 2.993 21 T HA 0.252 4.622 4.350 0.034 0.000 0.260 21 T C 0.804 175.350 174.700 -0.257 0.000 0.939 21 T CA -0.355 61.661 62.100 -0.140 0.000 0.886 21 T CB 0.618 69.424 68.868 -0.105 0.000 1.209 21 T HN -0.135 nan 8.240 nan 0.000 0.518 22 R N 1.133 121.390 120.500 -0.405 0.000 2.428 22 R HA 0.462 4.823 4.340 0.034 0.000 0.294 22 R C -0.355 175.542 176.300 -0.671 0.000 1.000 22 R CA -1.221 54.465 56.100 -0.691 0.000 0.960 22 R CB -0.261 29.458 30.300 -0.968 0.000 1.076 22 R HN 0.426 nan 8.270 nan 0.000 0.475 23 Y N 0.074 120.116 120.300 -0.430 0.000 3.875 23 Y HA -0.302 4.262 4.550 0.025 0.000 0.216 23 Y C 1.403 177.186 175.900 -0.195 0.000 1.148 23 Y CA 0.259 58.188 58.100 -0.285 0.000 1.629 23 Y CB -2.104 36.189 38.460 -0.279 0.000 1.506 23 Y HN 0.530 nan 8.280 nan 0.000 0.629 24 L N -0.212 120.944 121.223 -0.111 0.000 2.127 24 L HA -0.233 4.127 4.340 0.034 0.000 0.211 24 L C 1.636 178.495 176.870 -0.019 0.000 1.089 24 L CA 1.774 56.579 54.840 -0.058 0.000 0.757 24 L CB -0.246 41.768 42.059 -0.075 0.000 0.899 24 L HN 0.330 nan 8.230 nan 0.000 0.434 25 D N -0.933 119.454 120.400 -0.021 0.000 2.340 25 D HA 0.168 4.828 4.640 0.034 0.000 0.217 25 D C 1.662 177.970 176.300 0.014 0.000 1.081 25 D CA 0.538 54.533 54.000 -0.009 0.000 0.842 25 D CB 0.888 41.673 40.800 -0.025 0.000 0.934 25 D HN 0.418 nan 8.370 nan 0.000 0.511 26 I N -0.939 119.659 120.570 0.047 0.000 4.399 26 I HA 0.115 4.305 4.170 0.034 0.000 0.301 26 I C 0.290 176.447 176.117 0.066 0.000 1.198 26 I CA 0.202 61.542 61.300 0.068 0.000 1.315 26 I CB 0.954 39.036 38.000 0.136 0.000 1.452 26 I HN -0.215 nan 8.210 nan 0.000 0.457 27 L N 1.930 123.207 121.223 0.089 0.000 2.354 27 L HA 0.524 4.885 4.340 0.034 0.000 0.264 27 L C -2.566 174.356 176.870 0.088 0.000 1.008 27 L CA -1.728 53.160 54.840 0.080 0.000 0.819 27 L CB 2.050 44.162 42.059 0.089 0.000 1.339 27 L HN -0.184 nan 8.230 nan 0.000 0.420 28 P HA 0.272 nan 4.420 nan 0.000 0.276 28 P C -1.116 176.239 177.300 0.092 0.000 1.261 28 P CA -0.718 62.421 63.100 0.064 0.000 0.800 28 P CB 0.550 32.277 31.700 0.045 0.000 1.066 29 R N 0.144 120.689 120.500 0.075 0.000 2.490 29 R HA 0.347 4.708 4.340 0.034 0.000 0.278 29 R C -0.049 176.288 176.300 0.062 0.000 1.069 29 R CA -0.930 55.223 56.100 0.088 0.000 1.080 29 R CB -0.025 30.314 30.300 0.065 0.000 1.030 29 R HN 0.261 nan 8.270 nan 0.000 0.491 30 V N 3.326 123.271 119.914 0.052 0.000 3.051 30 V HA 0.040 4.180 4.120 0.034 0.000 0.306 30 V C 1.687 177.795 176.094 0.024 0.000 1.083 30 V CA 0.248 62.557 62.300 0.017 0.000 1.104 30 V CB 0.761 32.572 31.823 -0.020 0.000 1.027 30 V HN 0.678 nan 8.190 nan 0.000 0.483 31 R N 0.637 121.148 120.500 0.017 0.000 2.300 31 R HA 0.155 4.515 4.340 0.034 0.000 0.199 31 R C 0.361 176.679 176.300 0.029 0.000 0.920 31 R CA 0.072 56.186 56.100 0.023 0.000 1.046 31 R CB 0.275 30.588 30.300 0.021 0.000 0.984 31 R HN 0.654 nan 8.270 nan 0.000 0.493 32 S N 0.301 116.019 115.700 0.030 0.000 2.608 32 S HA 0.119 4.609 4.470 0.034 0.000 0.291 32 S C -0.475 174.162 174.600 0.062 0.000 1.146 32 S CA -0.906 57.322 58.200 0.047 0.000 1.043 32 S CB 1.764 64.995 63.200 0.053 0.000 1.037 32 S HN 0.059 nan 8.310 nan 0.000 0.520 33 D N -0.036 120.408 120.400 0.075 0.000 2.378 33 D HA 0.058 4.719 4.640 0.034 0.000 0.238 33 D C 0.834 177.212 176.300 0.130 0.000 1.180 33 D CA -0.376 53.677 54.000 0.088 0.000 0.895 33 D CB 0.878 41.727 40.800 0.083 0.000 1.192 33 D HN 0.516 nan 8.370 nan 0.000 0.438 34 c N 0.785 119.468 118.600 0.138 0.000 2.450 34 c HA -0.059 4.532 4.570 0.034 0.000 0.279 34 c C 2.814 177.087 174.090 0.304 0.000 1.335 34 c CA 0.424 56.879 56.329 0.209 0.000 1.749 34 c CB -0.797 41.805 42.510 0.153 0.000 1.963 34 c HN 0.598 nan 8.230 nan 0.000 0.501 35 S N 1.122 116.948 115.700 0.210 0.000 2.382 35 S HA -0.100 4.390 4.470 0.034 0.000 0.228 35 S C 2.147 176.895 174.600 0.247 0.000 1.027 35 S CA 1.355 59.684 58.200 0.215 0.000 0.991 35 S CB -0.335 62.941 63.200 0.127 0.000 0.823 35 S HN 0.731 nan 8.310 nan 0.000 0.469 36 A N 1.538 124.478 122.820 0.201 0.000 1.872 36 A HA 0.076 4.416 4.320 0.034 0.000 0.214 36 A C 2.087 179.811 177.584 0.234 0.000 1.187 36 A CA 0.919 53.062 52.037 0.176 0.000 0.614 36 A CB -0.787 18.288 19.000 0.125 0.000 0.826 36 A HN 0.413 nan 8.150 nan 0.000 0.442 37 L N -1.309 120.094 121.223 0.301 0.000 1.997 37 L HA -0.290 4.070 4.340 0.034 0.000 0.216 37 L C 2.672 179.861 176.870 0.532 0.000 1.074 37 L CA 2.152 57.279 54.840 0.478 0.000 0.763 37 L CB -0.600 41.766 42.059 0.511 0.000 0.890 37 L HN 0.813 nan 8.230 nan 0.000 0.434 38 W N 1.539 122.979 121.300 0.233 0.000 2.335 38 W HA -0.265 4.415 4.660 0.032 0.000 0.311 38 W C 2.530 179.020 176.519 -0.048 0.000 1.213 38 W CA 1.953 59.170 57.345 -0.214 0.000 1.274 38 W CB -0.164 29.145 29.460 -0.252 0.000 1.148 38 W HN 0.177 nan 8.180 nan 0.000 0.498 39 K N 0.302 120.720 120.400 0.030 0.000 2.032 39 K HA -0.228 4.113 4.320 0.034 0.000 0.209 39 K C 1.587 178.135 176.600 -0.087 0.000 1.048 39 K CA 2.161 58.424 56.287 -0.040 0.000 0.927 39 K CB -0.423 32.130 32.500 0.089 0.000 0.712 39 K HN -0.024 nan 8.250 nan 0.000 0.441 40 D N -0.129 120.292 120.400 0.034 0.000 2.117 40 D HA -0.146 4.514 4.640 0.034 0.000 0.198 40 D C 1.661 177.944 176.300 -0.028 0.000 0.982 40 D CA 0.809 54.848 54.000 0.065 0.000 0.828 40 D CB -0.267 40.673 40.800 0.233 0.000 0.967 40 D HN 0.199 nan 8.370 nan 0.000 0.464 41 F N 0.826 120.608 119.950 -0.279 0.000 2.075 41 F HA -0.190 4.358 4.527 0.037 0.000 0.297 41 F C 2.108 177.565 175.800 -0.572 0.000 1.113 41 F CA 1.013 58.663 58.000 -0.583 0.000 1.218 41 F CB -0.565 37.842 39.000 -0.989 0.000 0.984 41 F HN -0.145 nan 8.300 nan 0.000 0.472 42 F N 2.276 121.462 119.950 -1.273 0.000 2.069 42 F HA -0.221 4.326 4.527 0.033 0.000 0.298 42 F C 2.378 177.498 175.800 -1.134 0.000 1.113 42 F CA 2.397 59.481 58.000 -1.526 0.000 1.214 42 F CB -0.767 37.323 39.000 -1.517 0.000 0.978 42 F HN 0.113 nan 8.300 nan 0.000 0.474 43 K N 0.636 120.630 120.400 -0.678 0.000 2.515 43 K HA 0.109 4.450 4.320 0.034 0.000 0.196 43 K C 1.722 178.014 176.600 -0.513 0.000 1.038 43 K CA 1.118 57.084 56.287 -0.534 0.000 0.967 43 K CB -1.055 31.291 32.500 -0.256 0.000 0.780 43 K HN 0.192 nan 8.250 nan 0.000 0.483 44 A N 1.103 123.577 122.820 -0.577 0.000 1.877 44 A HA -0.023 4.317 4.320 0.034 0.000 0.216 44 A C 1.819 179.098 177.584 -0.509 0.000 1.186 44 A CA 1.443 53.141 52.037 -0.564 0.000 0.620 44 A CB -0.669 17.810 19.000 -0.868 0.000 0.822 44 A HN 0.612 nan 8.150 nan 0.000 0.443 45 F N -0.484 119.101 119.950 -0.609 0.000 2.727 45 F HA 0.324 4.872 4.527 0.035 0.000 0.302 45 F C 0.924 176.500 175.800 -0.374 0.000 1.107 45 F CA -0.243 57.524 58.000 -0.388 0.000 1.277 45 F CB -0.719 38.165 39.000 -0.193 0.000 1.079 45 F HN 0.078 nan 8.300 nan 0.000 0.594 46 S N 0.262 115.234 115.700 -1.213 0.000 2.585 46 S HA 0.303 4.794 4.470 0.034 0.000 0.273 46 S C -0.003 174.363 174.600 -0.391 0.000 1.339 46 S CA -0.183 57.362 58.200 -1.092 0.000 1.028 46 S CB 0.034 62.011 63.200 -2.037 0.000 0.906 46 S HN 0.392 nan 8.310 nan 0.000 0.528 47 F N -1.064 118.722 119.950 -0.274 0.000 2.988 47 F HA -0.161 4.387 4.527 0.034 0.000 0.287 47 F C 0.375 176.114 175.800 -0.100 0.000 0.781 47 F CA 1.168 59.084 58.000 -0.141 0.000 1.221 47 F CB -1.955 36.960 39.000 -0.140 0.000 1.392 47 F HN 0.674 nan 8.300 nan 0.000 0.425 48 K N -0.591 119.802 120.400 -0.011 0.000 2.482 48 K HA 0.352 4.693 4.320 0.034 0.000 0.257 48 K C -0.182 176.431 176.600 0.022 0.000 0.969 48 K CA -1.264 55.031 56.287 0.013 0.000 0.842 48 K CB 1.324 33.823 32.500 -0.001 0.000 1.359 48 K HN -0.095 nan 8.250 nan 0.000 0.441 49 N N 2.384 121.101 118.700 0.028 0.000 2.454 49 N HA -0.002 4.759 4.740 0.034 0.000 0.260 49 N C -1.809 173.734 175.510 0.055 0.000 1.218 49 N CA -0.903 52.165 53.050 0.030 0.000 0.904 49 N CB 0.842 39.343 38.487 0.023 0.000 1.065 49 N HN 0.285 nan 8.380 nan 0.000 0.462 50 P HA -0.081 nan 4.420 nan 0.000 0.220 50 P C 0.501 177.881 177.300 0.133 0.000 1.144 50 P CA 1.150 64.309 63.100 0.099 0.000 0.800 50 P CB 0.167 31.880 31.700 0.021 0.000 0.772 51 c N -1.354 117.296 118.600 0.084 0.000 2.688 51 c HA 0.234 4.825 4.570 0.034 0.000 0.297 51 c C 1.892 176.032 174.090 0.083 0.000 1.308 51 c CA -0.269 56.121 56.329 0.101 0.000 1.726 51 c CB -1.512 41.037 42.510 0.066 0.000 1.982 51 c HN 0.177 nan 8.230 nan 0.000 0.604 52 D N 1.062 121.504 120.400 0.071 0.000 2.234 52 D HA 0.056 4.716 4.640 0.034 0.000 0.205 52 D C 1.040 177.372 176.300 0.053 0.000 0.962 52 D CA 0.452 54.482 54.000 0.050 0.000 0.855 52 D CB -0.000 40.819 40.800 0.033 0.000 0.951 52 D HN 0.443 nan 8.370 nan 0.000 0.500 53 L N 1.292 122.559 121.223 0.073 0.000 2.536 53 L HA -0.004 4.356 4.340 0.034 0.000 0.294 53 L C 0.612 177.536 176.870 0.090 0.000 1.257 53 L CA 0.367 55.255 54.840 0.080 0.000 0.850 53 L CB 0.061 42.201 42.059 0.135 0.000 1.105 53 L HN 0.116 nan 8.230 nan 0.000 0.517 54 D N 0.385 120.838 120.400 0.088 0.000 2.867 54 D HA 0.203 4.863 4.640 0.034 0.000 0.308 54 D C 0.395 176.767 176.300 0.121 0.000 1.202 54 D CA -0.810 53.247 54.000 0.095 0.000 1.035 54 D CB 0.476 41.315 40.800 0.065 0.000 1.427 54 D HN 0.090 nan 8.370 nan 0.000 0.570 55 L N 0.019 121.305 121.223 0.103 0.000 2.362 55 L HA 0.216 4.576 4.340 0.034 0.000 0.219 55 L C 1.886 178.822 176.870 0.111 0.000 1.134 55 L CA 1.772 56.676 54.840 0.107 0.000 0.807 55 L CB -1.302 40.810 42.059 0.088 0.000 0.927 55 L HN 0.803 nan 8.230 nan 0.000 0.447 56 G N -2.452 106.405 108.800 0.095 0.000 2.939 56 G HA2 -0.065 3.915 3.960 0.034 0.000 0.210 56 G HA3 -0.065 3.915 3.960 0.034 0.000 0.210 56 G C 1.553 176.513 174.900 0.099 0.000 1.160 56 G CA 0.486 45.640 45.100 0.090 0.000 0.770 56 G HN 0.359 nan 8.290 nan 0.000 0.543 57 S N 0.189 115.943 115.700 0.090 0.000 2.383 57 S HA -0.124 4.367 4.470 0.034 0.000 0.229 57 S C 1.463 176.019 174.600 -0.073 0.000 1.030 57 S CA 0.951 59.127 58.200 -0.040 0.000 1.002 57 S CB -0.325 62.796 63.200 -0.132 0.000 0.829 57 S HN 0.544 nan 8.310 nan 0.000 0.467 58 Y N 1.130 121.561 120.300 0.218 0.000 2.524 58 Y HA 0.310 4.882 4.550 0.037 0.000 0.266 58 Y C 1.743 177.865 175.900 0.371 0.000 1.180 58 Y CA -0.559 57.736 58.100 0.325 0.000 1.244 58 Y CB -0.008 38.752 38.460 0.500 0.000 1.125 58 Y HN 0.059 nan 8.280 nan 0.000 0.524 59 K N 0.368 120.976 120.400 0.347 0.000 2.059 59 K HA -0.227 4.113 4.320 0.034 0.000 0.212 59 K C 0.985 177.713 176.600 0.214 0.000 1.050 59 K CA 2.083 58.526 56.287 0.259 0.000 0.927 59 K CB -0.116 32.468 32.500 0.140 0.000 0.714 59 K HN 0.344 nan 8.250 nan 0.000 0.447 60 D N 0.241 120.742 120.400 0.169 0.000 2.097 60 D HA -0.157 4.503 4.640 0.034 0.000 0.195 60 D C 1.624 178.017 176.300 0.155 0.000 0.989 60 D CA 0.786 54.864 54.000 0.129 0.000 0.827 60 D CB -0.400 40.456 40.800 0.093 0.000 0.966 60 D HN 0.088 nan 8.370 nan 0.000 0.456 61 F N 0.723 120.709 119.950 0.060 0.000 2.065 61 F HA -0.239 4.308 4.527 0.032 0.000 0.298 61 F C 1.966 177.711 175.800 -0.092 0.000 1.112 61 F CA 1.376 59.372 58.000 -0.007 0.000 1.212 61 F CB -0.571 38.437 39.000 0.014 0.000 0.975 61 F HN -0.133 nan 8.300 nan 0.000 0.476 62 F N 0.351 120.265 119.950 -0.059 0.000 2.293 62 F HA -0.110 4.436 4.527 0.032 0.000 0.300 62 F C 2.538 178.238 175.800 -0.167 0.000 1.086 62 F CA 1.641 59.496 58.000 -0.242 0.000 1.375 62 F CB -1.367 37.573 39.000 -0.101 0.000 1.045 62 F HN -0.098 nan 8.300 nan 0.000 0.516 63 T N -1.262 113.332 114.554 0.067 0.000 2.788 63 T HA -0.162 4.208 4.350 0.034 0.000 0.268 63 T C 2.215 176.904 174.700 -0.020 0.000 1.044 63 T CA 1.741 63.860 62.100 0.031 0.000 1.139 63 T CB -0.354 68.541 68.868 0.045 0.000 0.867 63 T HN 0.152 nan 8.240 nan 0.000 0.454 64 S N 0.783 116.445 115.700 -0.063 0.000 2.453 64 S HA 0.169 4.659 4.470 0.034 0.000 0.231 64 S C 2.145 176.661 174.600 -0.139 0.000 1.005 64 S CA 0.685 58.843 58.200 -0.070 0.000 0.949 64 S CB -0.100 63.078 63.200 -0.037 0.000 0.774 64 S HN 0.559 nan 8.310 nan 0.000 0.510 65 A N 0.097 122.753 122.820 -0.273 0.000 2.303 65 A HA 0.317 4.657 4.320 0.034 0.000 0.217 65 A C 0.846 178.341 177.584 -0.149 0.000 1.205 65 A CA -0.104 51.744 52.037 -0.316 0.000 0.875 65 A CB 0.059 18.628 19.000 -0.718 0.000 0.910 65 A HN 0.301 nan 8.150 nan 0.000 0.501 66 Q N 1.039 120.802 119.800 -0.061 0.000 2.352 66 Q HA 0.377 4.738 4.340 0.034 0.000 0.260 66 Q C -0.599 175.411 176.000 0.017 0.000 0.976 66 Q CA 0.745 56.556 55.803 0.014 0.000 0.881 66 Q CB 0.376 29.144 28.738 0.049 0.000 1.235 66 Q HN 0.567 nan 8.270 nan 0.000 0.419 67 Q N 1.659 121.483 119.800 0.041 0.000 2.337 67 Q HA 0.293 4.654 4.340 0.034 0.000 0.266 67 Q C -1.132 174.894 176.000 0.044 0.000 1.023 67 Q CA -0.686 55.142 55.803 0.041 0.000 0.829 67 Q CB 2.091 30.859 28.738 0.049 0.000 1.306 67 Q HN 0.616 nan 8.270 nan 0.000 0.449 68 Q N 2.460 122.279 119.800 0.033 0.000 2.361 68 Q HA 0.168 4.528 4.340 0.034 0.000 0.276 68 Q C -1.239 174.771 176.000 0.015 0.000 1.022 68 Q CA 0.259 56.074 55.803 0.021 0.000 0.898 68 Q CB 0.520 29.268 28.738 0.016 0.000 1.246 68 Q HN 0.530 nan 8.270 nan 0.000 0.410 69 L N 5.441 126.661 121.223 -0.006 0.000 2.334 69 L HA 0.534 4.895 4.340 0.034 0.000 0.276 69 L C -2.075 174.780 176.870 -0.025 0.000 1.014 69 L CA -2.582 52.248 54.840 -0.017 0.000 0.815 69 L CB 1.471 43.491 42.059 -0.065 0.000 1.268 69 L HN 0.661 nan 8.230 nan 0.000 0.428 70 P HA 0.080 nan 4.420 nan 0.000 0.267 70 P C -0.818 176.462 177.300 -0.032 0.000 1.209 70 P CA -0.250 62.837 63.100 -0.021 0.000 0.763 70 P CB 0.296 31.987 31.700 -0.016 0.000 0.816 71 K N 3.421 123.802 120.400 -0.032 0.000 2.511 71 K HA -0.063 4.277 4.320 0.034 0.000 0.280 71 K C 0.720 177.303 176.600 -0.030 0.000 1.008 71 K CA 0.430 56.696 56.287 -0.034 0.000 1.050 71 K CB -0.136 32.346 32.500 -0.029 0.000 0.889 71 K HN 0.456 nan 8.250 nan 0.000 0.484 72 N N 1.278 119.963 118.700 -0.025 0.000 2.984 72 N HA -0.145 4.615 4.740 0.034 0.000 0.227 72 N C -0.008 175.520 175.510 0.030 0.000 0.903 72 N CA 1.038 54.085 53.050 -0.005 0.000 0.995 72 N CB -0.471 38.008 38.487 -0.013 0.000 1.065 72 N HN 0.510 nan 8.380 nan 0.000 0.585 73 K N 0.503 120.914 120.400 0.018 0.000 2.355 73 K HA 0.314 4.654 4.320 0.034 0.000 0.198 73 K C 0.356 177.048 176.600 0.154 0.000 1.039 73 K CA 0.118 56.440 56.287 0.058 0.000 1.075 73 K CB 0.909 33.398 32.500 -0.018 0.000 0.870 73 K HN 0.029 nan 8.250 nan 0.000 0.540 74 V N 2.670 122.597 119.914 0.021 0.000 2.583 74 V HA 0.240 4.381 4.120 0.034 0.000 0.287 74 V C 0.069 176.048 176.094 -0.193 0.000 1.051 74 V CA -0.237 61.984 62.300 -0.131 0.000 1.010 74 V CB 1.061 32.679 31.823 -0.342 0.000 0.988 74 V HN 0.198 nan 8.190 nan 0.000 0.478 75 M N 6.034 125.515 119.600 -0.199 0.000 2.465 75 M HA 0.682 5.183 4.480 0.034 0.000 0.316 75 M C -1.821 174.361 176.300 -0.197 0.000 1.121 75 M CA -0.209 54.971 55.300 -0.201 0.000 0.934 75 M CB 1.757 34.264 32.600 -0.154 0.000 1.692 75 M HN 0.436 nan 8.290 nan 0.000 0.444 76 F N 2.988 123.107 119.950 0.281 0.000 2.575 76 F HA 0.852 5.402 4.527 0.038 0.000 0.330 76 F C -0.791 175.226 175.800 0.361 0.000 1.056 76 F CA -0.386 57.798 58.000 0.306 0.000 0.964 76 F CB 1.475 40.663 39.000 0.314 0.000 1.258 76 F HN 0.648 nan 8.300 nan 0.000 0.484 77 W N -0.785 120.776 121.300 0.436 0.000 3.213 77 W HA 0.727 5.426 4.660 0.064 0.000 0.318 77 W C -2.095 174.571 176.519 0.245 0.000 1.248 77 W CA -1.334 56.110 57.345 0.165 0.000 1.187 77 W CB 1.150 30.614 29.460 0.008 0.000 1.403 77 W HN 0.406 nan 8.180 nan 0.000 0.556 78 S N 0.516 116.331 115.700 0.193 0.000 2.571 78 S HA 0.615 5.105 4.470 0.034 0.000 0.284 78 S C 0.485 175.233 174.600 0.247 0.000 1.128 78 S CA 0.054 58.373 58.200 0.198 0.000 0.970 78 S CB 1.484 64.782 63.200 0.164 0.000 1.039 78 S HN 1.633 nan 8.310 nan 0.000 0.485 79 G N 1.105 110.115 108.800 0.350 0.000 2.179 79 G HA2 -0.259 3.722 3.960 0.034 0.000 0.260 79 G HA3 -0.259 3.722 3.960 0.034 0.000 0.260 79 G C 0.345 175.374 174.900 0.215 0.000 0.977 79 G CA 0.378 45.621 45.100 0.238 0.000 0.641 79 G HN 1.758 nan 8.290 nan 0.000 0.533 80 V N -3.215 116.867 119.914 0.280 0.000 2.792 80 V HA 0.586 4.726 4.120 0.034 0.000 0.360 80 V C 1.216 177.315 176.094 0.007 0.000 1.306 80 V CA 0.086 62.458 62.300 0.121 0.000 1.245 80 V CB -0.479 31.370 31.823 0.043 0.000 1.382 80 V HN 0.420 nan 8.190 nan 0.000 0.636 81 Y N 1.698 121.904 120.300 -0.158 0.000 2.069 81 Y HA -0.245 4.328 4.550 0.038 0.000 0.278 81 Y C 2.025 177.801 175.900 -0.207 0.000 1.175 81 Y CA 2.716 60.505 58.100 -0.518 0.000 1.134 81 Y CB 0.091 38.283 38.460 -0.447 0.000 0.965 81 Y HN 0.448 nan 8.280 nan 0.000 0.498 82 D N -0.244 120.184 120.400 0.047 0.000 2.097 82 D HA -0.132 4.529 4.640 0.034 0.000 0.197 82 D C 2.022 178.291 176.300 -0.052 0.000 0.984 82 D CA 1.717 55.737 54.000 0.032 0.000 0.826 82 D CB -0.273 40.574 40.800 0.078 0.000 0.973 82 D HN 0.476 nan 8.370 nan 0.000 0.460 83 E N 0.755 120.924 120.200 -0.051 0.000 2.110 83 E HA -0.076 4.294 4.350 0.034 0.000 0.193 83 E C 2.004 178.559 176.600 -0.076 0.000 0.988 83 E CA 1.189 57.558 56.400 -0.051 0.000 0.804 83 E CB -0.211 29.455 29.700 -0.056 0.000 0.745 83 E HN 0.226 nan 8.360 nan 0.000 0.458 84 A N 0.398 123.106 122.820 -0.187 0.000 1.898 84 A HA -0.190 4.150 4.320 0.034 0.000 0.216 84 A C 1.655 179.039 177.584 -0.333 0.000 1.181 84 A CA 1.727 53.605 52.037 -0.265 0.000 0.620 84 A CB -0.705 18.019 19.000 -0.460 0.000 0.819 84 A HN 0.286 nan 8.150 nan 0.000 0.442 85 H N -0.308 118.522 119.070 -0.400 0.000 2.436 85 H HA -0.018 4.547 4.556 0.014 0.000 0.294 85 H C 1.550 176.804 175.328 -0.123 0.000 1.048 85 H CA 1.236 57.091 56.048 -0.321 0.000 1.353 85 H CB -0.043 29.395 29.762 -0.540 0.000 1.414 85 H HN 0.390 nan 8.280 nan 0.000 0.536 86 D N -0.191 120.222 120.400 0.023 0.000 2.123 86 D HA -0.192 4.468 4.640 0.034 0.000 0.196 86 D C 1.800 178.171 176.300 0.120 0.000 0.992 86 D CA 1.074 55.112 54.000 0.064 0.000 0.833 86 D CB -0.386 40.452 40.800 0.062 0.000 0.954 86 D HN 0.363 nan 8.370 nan 0.000 0.455 87 Y N 1.256 121.545 120.300 -0.019 0.000 2.263 87 Y HA 0.026 4.587 4.550 0.018 0.000 0.292 87 Y C 2.188 178.144 175.900 0.094 0.000 1.130 87 Y CA 1.016 59.133 58.100 0.028 0.000 1.179 87 Y CB -0.484 37.980 38.460 0.006 0.000 0.998 87 Y HN -0.062 nan 8.280 nan 0.000 0.532 88 A N 0.386 123.229 122.820 0.039 0.000 1.986 88 A HA -0.270 4.070 4.320 0.034 0.000 0.220 88 A C 1.324 178.902 177.584 -0.010 0.000 1.171 88 A CA 1.457 53.520 52.037 0.043 0.000 0.640 88 A CB -0.943 18.068 19.000 0.019 0.000 0.811 88 A HN 0.716 nan 8.150 nan 0.000 0.451 89 N N -1.537 117.166 118.700 0.005 0.000 2.727 89 N HA -0.176 4.585 4.740 0.034 0.000 0.251 89 N C -0.331 175.205 175.510 0.043 0.000 1.040 89 N CA 0.466 53.522 53.050 0.009 0.000 0.712 89 N CB -1.408 37.056 38.487 -0.038 0.000 0.912 89 N HN 0.459 nan 8.380 nan 0.000 0.545 90 T N -0.798 113.816 114.554 0.100 0.000 3.852 90 T HA -0.168 4.202 4.350 0.034 0.000 0.361 90 T C 1.195 176.034 174.700 0.233 0.000 0.759 90 T CA 1.882 64.090 62.100 0.179 0.000 1.899 90 T CB -1.767 67.166 68.868 0.108 0.000 1.822 90 T HN 1.282 nan 8.240 nan 0.000 0.778 91 G N -0.201 108.707 108.800 0.180 0.000 2.194 91 G HA2 -0.315 3.665 3.960 0.034 0.000 0.236 91 G HA3 -0.315 3.665 3.960 0.034 0.000 0.236 91 G C 0.744 175.683 174.900 0.065 0.000 0.987 91 G CA 0.649 45.853 45.100 0.173 0.000 0.635 91 G HN 0.612 nan 8.290 nan 0.000 0.520 92 R N 0.215 120.724 120.500 0.015 0.000 2.127 92 R HA 0.277 4.637 4.340 0.034 0.000 0.217 92 R C 2.360 178.582 176.300 -0.131 0.000 1.074 92 R CA 1.647 57.718 56.100 -0.049 0.000 0.991 92 R CB -0.112 30.158 30.300 -0.050 0.000 0.895 92 R HN 0.468 nan 8.270 nan 0.000 0.450 93 K N -1.527 118.757 120.400 -0.193 0.000 2.240 93 K HA 0.104 4.444 4.320 0.034 0.000 0.202 93 K C -0.487 175.750 176.600 -0.605 0.000 1.053 93 K CA 0.532 56.572 56.287 -0.411 0.000 0.973 93 K CB 0.477 32.686 32.500 -0.485 0.000 0.924 93 K HN -0.067 nan 8.250 nan 0.000 0.477 94 Y N 0.043 120.271 120.300 -0.121 0.000 2.605 94 Y HA 0.410 4.973 4.550 0.022 0.000 0.343 94 Y C -0.276 175.603 175.900 -0.034 0.000 1.036 94 Y CA -1.309 56.745 58.100 -0.077 0.000 1.065 94 Y CB 1.416 39.828 38.460 -0.079 0.000 1.288 94 Y HN -0.172 nan 8.280 nan 0.000 0.481 95 I N 1.783 122.457 120.570 0.174 0.000 2.377 95 I HA 0.320 4.511 4.170 0.034 0.000 0.293 95 I C 0.166 176.381 176.117 0.164 0.000 0.987 95 I CA -0.418 60.959 61.300 0.129 0.000 1.185 95 I CB 1.490 39.551 38.000 0.101 0.000 1.341 95 I HN 0.764 nan 8.210 nan 0.000 0.455 96 T N 2.775 117.414 114.554 0.142 0.000 2.949 96 T HA 0.345 4.715 4.350 0.034 0.000 0.287 96 T C 0.997 175.731 174.700 0.056 0.000 1.034 96 T CA -0.710 61.480 62.100 0.150 0.000 1.018 96 T CB 1.673 70.567 68.868 0.043 0.000 1.135 96 T HN 0.351 nan 8.240 nan 0.000 0.532 97 L N 0.892 121.953 121.223 -0.269 0.000 2.043 97 L HA -0.050 4.310 4.340 0.034 0.000 0.212 97 L C 2.185 179.062 176.870 0.011 0.000 1.075 97 L CA 2.022 56.538 54.840 -0.540 0.000 0.752 97 L CB -1.193 40.600 42.059 -0.442 0.000 0.891 97 L HN 0.815 nan 8.230 nan 0.000 0.432 98 E N -0.254 120.065 120.200 0.198 0.000 2.472 98 E HA -0.134 4.236 4.350 0.034 0.000 0.200 98 E C 1.414 178.177 176.600 0.271 0.000 1.046 98 E CA 0.950 57.518 56.400 0.279 0.000 0.871 98 E CB -0.282 29.582 29.700 0.274 0.000 0.806 98 E HN 0.596 nan 8.360 nan 0.000 0.533 99 D N -0.115 120.365 120.400 0.134 0.000 2.349 99 D HA -0.007 4.653 4.640 0.034 0.000 0.214 99 D C 0.519 176.693 176.300 -0.210 0.000 1.063 99 D CA 0.428 54.364 54.000 -0.107 0.000 0.847 99 D CB 0.275 40.892 40.800 -0.305 0.000 0.933 99 D HN 0.223 nan 8.370 nan 0.000 0.513 100 T N -1.510 113.053 114.554 0.014 0.000 2.881 100 T HA 0.206 4.576 4.350 0.034 0.000 0.278 100 T C 1.344 175.976 174.700 -0.113 0.000 0.982 100 T CA -0.777 61.326 62.100 0.004 0.000 0.989 100 T CB 1.969 70.892 68.868 0.092 0.000 1.058 100 T HN -0.188 nan 8.240 nan 0.000 0.529 101 L N 1.641 122.632 121.223 -0.386 0.000 2.012 101 L HA 0.080 4.440 4.340 0.034 0.000 0.210 101 L C -0.764 175.970 176.870 -0.226 0.000 1.073 101 L CA 1.988 56.407 54.840 -0.703 0.000 0.748 101 L CB -1.317 40.359 42.059 -0.638 0.000 0.891 101 L HN 0.579 nan 8.230 nan 0.000 0.431 102 P HA -0.031 nan 4.420 nan 0.000 0.218 102 P C 1.675 179.129 177.300 0.257 0.000 1.152 102 P CA 1.746 64.919 63.100 0.122 0.000 0.826 102 P CB -0.358 31.436 31.700 0.156 0.000 0.790 103 G N -0.791 108.191 108.800 0.305 0.000 2.422 103 G HA2 -0.290 3.690 3.960 0.034 0.000 0.218 103 G HA3 -0.290 3.690 3.960 0.034 0.000 0.218 103 G C 1.631 176.786 174.900 0.424 0.000 1.146 103 G CA 0.537 45.935 45.100 0.496 0.000 0.769 103 G HN 0.236 nan 8.290 nan 0.000 0.547 104 Y N 0.740 121.144 120.300 0.173 0.000 2.286 104 Y HA 0.140 4.705 4.550 0.025 0.000 0.293 104 Y C 2.787 178.743 175.900 0.094 0.000 1.124 104 Y CA 1.254 59.463 58.100 0.180 0.000 1.178 104 Y CB -0.056 38.560 38.460 0.260 0.000 1.010 104 Y HN 0.122 nan 8.280 nan 0.000 0.536 105 M N -0.801 118.889 119.600 0.151 0.000 2.117 105 M HA -0.173 4.328 4.480 0.034 0.000 0.262 105 M C 1.100 177.320 176.300 -0.134 0.000 1.065 105 M CA 1.244 56.485 55.300 -0.100 0.000 1.114 105 M CB -0.134 32.243 32.600 -0.373 0.000 1.361 105 M HN 0.224 nan 8.290 nan 0.000 0.408 106 L N -0.541 120.671 121.223 -0.018 0.000 2.640 106 L HA 0.162 4.523 4.340 0.034 0.000 0.230 106 L C 0.544 177.599 176.870 0.308 0.000 1.123 106 L CA 0.177 55.009 54.840 -0.013 0.000 0.900 106 L CB -1.460 40.437 42.059 -0.270 0.000 1.146 106 L HN 0.224 nan 8.230 nan 0.000 0.484 107 N N 0.896 119.795 118.700 0.332 0.000 2.365 107 N HA -0.124 4.636 4.740 0.034 0.000 0.265 107 N C 0.938 176.552 175.510 0.173 0.000 1.288 107 N CA 0.981 54.223 53.050 0.319 0.000 0.869 107 N CB 0.450 39.039 38.487 0.170 0.000 1.071 107 N HN 0.127 nan 8.380 nan 0.000 0.480 108 S N 0.294 116.102 115.700 0.180 0.000 2.857 108 S HA -0.188 4.302 4.470 0.034 0.000 0.268 108 S C 0.211 174.907 174.600 0.160 0.000 1.297 108 S CA 0.407 58.661 58.200 0.091 0.000 1.280 108 S CB -1.501 61.707 63.200 0.013 0.000 1.562 108 S HN 0.571 nan 8.310 nan 0.000 0.661 109 L N 1.488 122.877 121.223 0.276 0.000 2.418 109 L HA 0.495 4.856 4.340 0.034 0.000 0.265 109 L C 0.365 177.494 176.870 0.432 0.000 1.143 109 L CA -0.377 54.656 54.840 0.321 0.000 0.809 109 L CB 0.765 42.982 42.059 0.263 0.000 1.124 109 L HN 0.019 nan 8.230 nan 0.000 0.456 110 V N 1.403 121.544 119.914 0.377 0.000 2.448 110 V HA 0.490 4.631 4.120 0.034 0.000 0.295 110 V C -0.823 175.522 176.094 0.418 0.000 1.025 110 V CA -0.425 62.041 62.300 0.275 0.000 0.859 110 V CB 1.337 33.266 31.823 0.176 0.000 0.988 110 V HN 0.870 nan 8.190 nan 0.000 0.431 111 W N 4.300 125.617 121.300 0.028 0.000 3.137 111 W HA 0.797 5.476 4.660 0.031 0.000 0.324 111 W C -1.130 175.374 176.519 -0.025 0.000 1.253 111 W CA -1.063 56.271 57.345 -0.019 0.000 1.183 111 W CB 1.127 30.474 29.460 -0.188 0.000 1.424 111 W HN 0.829 nan 8.180 nan 0.000 0.566 112 c N 0.822 119.540 118.600 0.196 0.000 3.241 112 c HA 0.899 5.489 4.570 0.034 0.000 0.348 112 c C 0.447 174.764 174.090 0.379 0.000 1.180 112 c CA -0.179 56.256 56.329 0.176 0.000 1.273 112 c CB 1.187 43.807 42.510 0.183 0.000 1.620 112 c HN 1.471 nan 8.230 nan 0.000 0.510 113 G N 1.521 110.561 108.800 0.399 0.000 2.503 113 G HA2 0.571 4.551 3.960 0.034 0.000 0.257 113 G HA3 0.571 4.551 3.960 0.034 0.000 0.257 113 G C -0.705 174.263 174.900 0.114 0.000 1.214 113 G CA 0.065 45.340 45.100 0.292 0.000 0.839 113 G HN 1.271 nan 8.290 nan 0.000 0.559 114 Q N -0.341 119.463 119.800 0.007 0.000 2.544 114 Q HA 0.486 4.846 4.340 0.034 0.000 0.291 114 Q C 0.180 176.126 176.000 -0.089 0.000 1.068 114 Q CA -1.096 54.684 55.803 -0.037 0.000 0.785 114 Q CB 1.786 30.493 28.738 -0.050 0.000 1.481 114 Q HN 0.400 nan 8.270 nan 0.000 0.430 115 R N -0.399 120.080 120.500 -0.034 0.000 2.246 115 R HA 0.282 4.643 4.340 0.034 0.000 0.199 115 R C 0.382 176.711 176.300 0.048 0.000 0.984 115 R CA 0.811 56.924 56.100 0.021 0.000 1.015 115 R CB 0.548 30.874 30.300 0.045 0.000 0.930 115 R HN 0.634 nan 8.270 nan 0.000 0.475 116 A N 1.101 123.916 122.820 -0.008 0.000 2.271 116 A HA 0.252 4.592 4.320 0.034 0.000 0.288 116 A C -0.537 177.037 177.584 -0.016 0.000 1.094 116 A CA -0.598 51.452 52.037 0.021 0.000 0.828 116 A CB 0.210 19.208 19.000 -0.003 0.000 1.091 116 A HN 0.309 nan 8.150 nan 0.000 0.493 117 N N 0.943 119.686 118.700 0.071 0.000 2.353 117 N HA 0.173 4.933 4.740 0.034 0.000 0.248 117 N C -1.986 173.476 175.510 -0.081 0.000 1.240 117 N CA -0.588 52.493 53.050 0.051 0.000 0.862 117 N CB 0.537 39.095 38.487 0.119 0.000 1.086 117 N HN 0.435 nan 8.380 nan 0.000 0.453 118 P HA 0.168 nan 4.420 nan 0.000 0.254 118 P C 0.456 177.629 177.300 -0.211 0.000 1.494 118 P CA 0.046 63.126 63.100 -0.034 0.000 0.961 118 P CB 0.276 31.999 31.700 0.038 0.000 1.493 119 G N 0.136 108.596 108.800 -0.566 0.000 2.176 119 G HA2 -0.252 3.728 3.960 0.034 0.000 0.253 119 G HA3 -0.252 3.728 3.960 0.034 0.000 0.253 119 G C -0.144 174.563 174.900 -0.323 0.000 0.979 119 G CA 0.191 44.640 45.100 -1.085 0.000 0.641 119 G HN 0.493 nan 8.290 nan 0.000 0.530 120 F N -0.677 119.195 119.950 -0.131 0.000 2.620 120 F HA 0.755 5.303 4.527 0.035 0.000 0.320 120 F C -0.589 175.266 175.800 0.092 0.000 1.069 120 F CA -2.363 55.692 58.000 0.093 0.000 0.953 120 F CB 1.015 40.248 39.000 0.389 0.000 1.322 120 F HN -0.007 nan 8.300 nan 0.000 0.479 121 N N 0.948 119.740 118.700 0.153 0.000 2.439 121 N HA 0.212 4.973 4.740 0.034 0.000 0.249 121 N C -0.045 175.527 175.510 0.104 0.000 1.003 121 N CA -0.363 52.702 53.050 0.024 0.000 0.942 121 N CB 0.894 39.414 38.487 0.054 0.000 1.115 121 N HN 0.790 nan 8.380 nan 0.000 0.505 122 E N 1.713 121.899 120.200 -0.023 0.000 2.427 122 E HA -0.062 4.308 4.350 0.034 0.000 0.196 122 E C 0.930 177.571 176.600 0.068 0.000 1.028 122 E CA 0.495 56.945 56.400 0.083 0.000 0.864 122 E CB 0.388 30.101 29.700 0.022 0.000 0.813 122 E HN 0.452 nan 8.360 nan 0.000 0.514 123 K N 0.246 120.664 120.400 0.031 0.000 2.172 123 K HA 0.204 4.544 4.320 0.034 0.000 0.203 123 K C 0.499 177.116 176.600 0.028 0.000 1.040 123 K CA 0.318 56.619 56.287 0.023 0.000 0.974 123 K CB 0.437 32.936 32.500 -0.002 0.000 0.857 123 K HN -0.008 nan 8.250 nan 0.000 0.464 124 V N 0.199 120.124 119.914 0.020 0.000 2.971 124 V HA 0.387 4.528 4.120 0.034 0.000 0.309 124 V C -1.665 174.424 176.094 -0.009 0.000 1.130 124 V CA -0.805 61.496 62.300 0.001 0.000 0.964 124 V CB 2.101 33.910 31.823 -0.023 0.000 1.029 124 V HN 0.267 nan 8.190 nan 0.000 0.427 125 c N 6.128 124.704 118.600 -0.040 0.000 2.547 125 c HA 0.669 5.260 4.570 0.034 0.000 0.313 125 c C -2.619 171.293 174.090 -0.296 0.000 1.191 125 c CA -1.027 55.228 56.329 -0.122 0.000 1.474 125 c CB 1.972 44.483 42.510 0.003 0.000 2.081 125 c HN 0.789 nan 8.230 nan 0.000 0.476 126 P HA 0.160 nan 4.420 nan 0.000 0.275 126 P C -0.718 176.209 177.300 -0.623 0.000 1.228 126 P CA -0.012 62.791 63.100 -0.494 0.000 0.786 126 P CB 0.437 31.833 31.700 -0.507 0.000 0.927 127 D N 1.063 121.282 120.400 -0.302 0.000 2.533 127 D HA -0.075 4.585 4.640 0.034 0.000 0.236 127 D C 0.142 176.313 176.300 -0.216 0.000 1.137 127 D CA 0.521 54.419 54.000 -0.170 0.000 0.867 127 D CB 0.057 40.818 40.800 -0.064 0.000 1.170 127 D HN 0.236 nan 8.370 nan 0.000 0.474 128 F N 2.037 121.981 119.950 -0.010 0.000 2.710 128 F HA 0.103 4.651 4.527 0.035 0.000 0.298 128 F C 2.156 177.968 175.800 0.021 0.000 1.137 128 F CA 0.239 58.238 58.000 -0.002 0.000 1.444 128 F CB 0.036 39.029 39.000 -0.012 0.000 1.111 128 F HN 0.375 nan 8.300 nan 0.000 0.580 129 K N -0.096 120.396 120.400 0.152 0.000 2.520 129 K HA -0.136 4.205 4.320 0.034 0.000 0.197 129 K C 1.958 178.594 176.600 0.061 0.000 1.043 129 K CA 1.504 57.851 56.287 0.100 0.000 0.944 129 K CB -0.361 32.181 32.500 0.070 0.000 0.770 129 K HN 0.319 nan 8.250 nan 0.000 0.480 130 T N -2.521 112.051 114.554 0.030 0.000 3.081 130 T HA 0.056 4.427 4.350 0.034 0.000 0.255 130 T C 0.931 175.645 174.700 0.023 0.000 1.113 130 T CA -0.220 61.882 62.100 0.004 0.000 1.082 130 T CB -0.193 68.648 68.868 -0.044 0.000 0.939 130 T HN 0.002 nan 8.240 nan 0.000 0.506 131 c N 2.427 121.066 118.600 0.066 0.000 2.362 131 c HA 0.622 5.213 4.570 0.034 0.000 0.363 131 c C -2.096 172.049 174.090 0.091 0.000 1.220 131 c CA -1.579 54.804 56.329 0.090 0.000 2.379 131 c CB 1.064 43.677 42.510 0.171 0.000 2.351 131 c HN 0.349 nan 8.230 nan 0.000 0.582 132 P HA 0.024 nan 4.420 nan 0.000 0.269 132 P C 0.770 178.124 177.300 0.090 0.000 1.215 132 P CA 0.175 63.317 63.100 0.071 0.000 0.780 132 P CB 0.407 32.143 31.700 0.060 0.000 0.898 133 V N 2.291 122.251 119.914 0.076 0.000 2.332 133 V HA -0.263 3.877 4.120 0.034 0.000 0.248 133 V C 2.180 178.336 176.094 0.103 0.000 1.055 133 V CA 2.242 64.594 62.300 0.087 0.000 1.038 133 V CB -1.068 30.789 31.823 0.057 0.000 0.651 133 V HN 0.672 nan 8.190 nan 0.000 0.450 134 Q N 0.486 120.340 119.800 0.091 0.000 2.234 134 Q HA -0.140 4.220 4.340 0.034 0.000 0.206 134 Q C 1.925 177.997 176.000 0.120 0.000 0.980 134 Q CA 2.347 58.211 55.803 0.102 0.000 0.869 134 Q CB -0.623 28.163 28.738 0.081 0.000 0.912 134 Q HN 0.660 nan 8.270 nan 0.000 0.436 135 A N 2.383 125.277 122.820 0.123 0.000 1.901 135 A HA -0.053 4.288 4.320 0.034 0.000 0.210 135 A C 2.277 179.956 177.584 0.158 0.000 1.208 135 A CA 0.813 52.937 52.037 0.145 0.000 0.644 135 A CB -0.350 18.733 19.000 0.140 0.000 0.863 135 A HN 0.454 nan 8.150 nan 0.000 0.454 136 R N 0.367 120.971 120.500 0.174 0.000 2.193 136 R HA -0.054 4.306 4.340 0.034 0.000 0.229 136 R C 0.394 176.763 176.300 0.115 0.000 1.110 136 R CA 1.779 57.975 56.100 0.161 0.000 0.988 136 R CB -0.329 30.112 30.300 0.236 0.000 0.871 136 R HN 0.542 nan 8.270 nan 0.000 0.458 137 E N 0.753 121.050 120.200 0.161 0.000 2.501 137 E HA 0.062 4.432 4.350 0.034 0.000 0.200 137 E C 1.034 177.724 176.600 0.150 0.000 1.016 137 E CA -0.142 56.385 56.400 0.211 0.000 0.921 137 E CB 0.739 30.564 29.700 0.207 0.000 1.034 137 E HN 0.254 nan 8.360 nan 0.000 0.468 138 S N 0.591 116.389 115.700 0.163 0.000 2.369 138 S HA -0.245 4.246 4.470 0.034 0.000 0.225 138 S C 1.574 176.300 174.600 0.209 0.000 1.043 138 S CA 1.500 59.839 58.200 0.231 0.000 1.074 138 S CB -0.141 63.279 63.200 0.366 0.000 0.962 138 S HN 0.439 nan 8.310 nan 0.000 0.433 139 F N 0.039 119.957 119.950 -0.052 0.000 2.037 139 F HA 0.066 4.612 4.527 0.031 0.000 0.291 139 F C 1.881 177.546 175.800 -0.226 0.000 1.137 139 F CA 1.683 59.456 58.000 -0.379 0.000 1.178 139 F CB -0.733 37.854 39.000 -0.687 0.000 0.995 139 F HN 0.308 nan 8.300 nan 0.000 0.472 140 W N 0.453 121.856 121.300 0.171 0.000 2.465 140 W HA 0.044 4.725 4.660 0.036 0.000 0.268 140 W C 2.529 179.035 176.519 -0.021 0.000 1.242 140 W CA 0.942 58.325 57.345 0.063 0.000 1.248 140 W CB -1.004 28.474 29.460 0.030 0.000 1.118 140 W HN 0.183 nan 8.180 nan 0.000 0.587 141 G N 0.193 109.045 108.800 0.086 0.000 2.404 141 G HA2 -0.303 3.678 3.960 0.034 0.000 0.215 141 G HA3 -0.303 3.678 3.960 0.034 0.000 0.215 141 G C 1.391 175.896 174.900 -0.660 0.000 1.174 141 G CA 1.259 45.935 45.100 -0.707 0.000 0.780 141 G HN 0.116 nan 8.290 nan 0.000 0.537 142 M N 1.629 120.955 119.600 -0.458 0.000 2.159 142 M HA 0.181 4.681 4.480 0.034 0.000 0.263 142 M C 2.609 178.405 176.300 -0.840 0.000 1.063 142 M CA 1.400 56.398 55.300 -0.504 0.000 1.110 142 M CB -0.489 31.886 32.600 -0.375 0.000 1.374 142 M HN 0.243 nan 8.290 nan 0.000 0.411 143 A N -0.960 121.229 122.820 -1.053 0.000 1.851 143 A HA -0.182 4.159 4.320 0.034 0.000 0.216 143 A C 2.247 179.692 177.584 -0.231 0.000 1.195 143 A CA 2.477 53.988 52.037 -0.877 0.000 0.622 143 A CB -1.328 17.399 19.000 -0.455 0.000 0.831 143 A HN 0.578 nan 8.150 nan 0.000 0.444 144 S N 0.151 115.836 115.700 -0.025 0.000 2.383 144 S HA -0.132 4.358 4.470 0.034 0.000 0.229 144 S C 2.261 176.979 174.600 0.197 0.000 1.030 144 S CA 1.404 59.721 58.200 0.196 0.000 1.002 144 S CB -0.361 63.020 63.200 0.301 0.000 0.829 144 S HN 0.616 nan 8.310 nan 0.000 0.467 145 S N 1.827 117.539 115.700 0.020 0.000 2.343 145 S HA -0.081 4.409 4.470 0.034 0.000 0.219 145 S C 2.278 176.916 174.600 0.063 0.000 1.033 145 S CA 1.392 59.619 58.200 0.046 0.000 1.014 145 S CB -0.462 62.718 63.200 -0.034 0.000 0.915 145 S HN 0.553 nan 8.310 nan 0.000 0.435 146 S N 0.500 116.178 115.700 -0.037 0.000 2.383 146 S HA -0.146 4.345 4.470 0.034 0.000 0.229 146 S C 1.639 176.343 174.600 0.174 0.000 1.030 146 S CA 1.467 59.687 58.200 0.033 0.000 1.002 146 S CB -0.495 62.682 63.200 -0.038 0.000 0.829 146 S HN 0.636 nan 8.310 nan 0.000 0.467 147 Y N 2.431 122.773 120.300 0.069 0.000 2.133 147 Y HA -0.023 4.547 4.550 0.033 0.000 0.287 147 Y C 2.475 178.498 175.900 0.205 0.000 1.134 147 Y CA 0.995 59.172 58.100 0.127 0.000 1.133 147 Y CB -0.958 37.588 38.460 0.143 0.000 0.987 147 Y HN 0.181 nan 8.280 nan 0.000 0.502 148 A N -0.463 122.515 122.820 0.264 0.000 1.940 148 A HA -0.312 4.028 4.320 0.034 0.000 0.219 148 A C 2.063 179.722 177.584 0.125 0.000 1.176 148 A CA 2.155 54.348 52.037 0.260 0.000 0.631 148 A CB -1.440 17.675 19.000 0.193 0.000 0.814 148 A HN 0.790 nan 8.150 nan 0.000 0.446 149 H N -0.346 118.751 119.070 0.044 0.000 2.423 149 H HA 0.013 4.589 4.556 0.034 0.000 0.297 149 H C 1.894 177.224 175.328 0.003 0.000 1.075 149 H CA 1.734 57.796 56.048 0.024 0.000 1.342 149 H CB 0.019 29.795 29.762 0.023 0.000 1.395 149 H HN 0.399 nan 8.280 nan 0.000 0.530 150 S N -0.033 115.665 115.700 -0.002 0.000 2.527 150 S HA 0.273 4.763 4.470 0.034 0.000 0.222 150 S C 0.807 175.336 174.600 -0.117 0.000 0.985 150 S CA 0.203 58.367 58.200 -0.060 0.000 0.921 150 S CB -0.050 63.142 63.200 -0.012 0.000 0.772 150 S HN 0.621 nan 8.310 nan 0.000 0.529 151 A N 2.110 124.849 122.820 -0.135 0.000 2.511 151 A HA 0.295 4.636 4.320 0.034 0.000 0.242 151 A C 0.287 177.811 177.584 -0.099 0.000 1.069 151 A CA 0.228 52.189 52.037 -0.127 0.000 0.763 151 A CB 0.224 19.192 19.000 -0.053 0.000 1.001 151 A HN 0.417 nan 8.150 nan 0.000 0.498 152 E N 0.855 121.001 120.200 -0.090 0.000 2.343 152 E HA 0.557 4.927 4.350 0.034 0.000 0.270 152 E C 0.556 177.112 176.600 -0.073 0.000 0.895 152 E CA -0.353 56.001 56.400 -0.078 0.000 0.767 152 E CB 1.854 31.518 29.700 -0.060 0.000 1.248 152 E HN 1.430 nan 8.360 nan 0.000 0.440 153 G N 2.200 110.955 108.800 -0.075 0.000 2.550 153 G HA2 -0.321 3.660 3.960 0.034 0.000 0.277 153 G HA3 -0.321 3.660 3.960 0.034 0.000 0.277 153 G C -0.416 174.433 174.900 -0.086 0.000 1.190 153 G CA -0.046 45.015 45.100 -0.066 0.000 0.971 153 G HN 0.611 nan 8.290 nan 0.000 0.559 154 E N 0.346 120.517 120.200 -0.047 0.000 2.338 154 E HA 0.432 4.802 4.350 0.034 0.000 0.272 154 E C 0.513 177.110 176.600 -0.005 0.000 1.029 154 E CA 0.089 56.471 56.400 -0.031 0.000 0.872 154 E CB 1.756 31.460 29.700 0.007 0.000 1.015 154 E HN 1.100 nan 8.360 nan 0.000 0.417 155 V N -0.022 119.899 119.914 0.012 0.000 2.864 155 V HA 0.648 4.789 4.120 0.034 0.000 0.314 155 V C -0.294 175.868 176.094 0.114 0.000 1.073 155 V CA -0.644 61.709 62.300 0.088 0.000 0.956 155 V CB 2.131 34.105 31.823 0.253 0.000 1.023 155 V HN 0.567 nan 8.190 nan 0.000 0.435 156 T N 3.560 118.174 114.554 0.100 0.000 2.856 156 T HA 0.620 4.990 4.350 0.034 0.000 0.283 156 T C -1.609 173.208 174.700 0.195 0.000 1.008 156 T CA -0.101 62.026 62.100 0.046 0.000 0.997 156 T CB 1.341 70.094 68.868 -0.193 0.000 0.992 156 T HN 0.833 nan 8.240 nan 0.000 0.454 157 Y N 2.895 123.177 120.300 -0.030 0.000 2.329 157 Y HA 0.589 5.159 4.550 0.034 0.000 0.328 157 Y C -0.858 174.983 175.900 -0.099 0.000 0.992 157 Y CA -1.745 56.313 58.100 -0.069 0.000 1.151 157 Y CB 1.389 39.717 38.460 -0.220 0.000 1.150 157 Y HN 0.647 nan 8.280 nan 0.000 0.450 158 M N 7.749 127.247 119.600 -0.170 0.000 2.264 158 M HA 0.724 5.225 4.480 0.034 0.000 0.352 158 M C -1.262 174.778 176.300 -0.434 0.000 1.173 158 M CA -0.668 54.480 55.300 -0.254 0.000 1.075 158 M CB 0.753 33.285 32.600 -0.114 0.000 1.621 158 M HN 0.530 nan 8.290 nan 0.000 0.457 159 V N 0.459 120.143 119.914 -0.383 0.000 3.181 159 V HA 0.631 4.771 4.120 0.034 0.000 0.308 159 V C -1.498 174.501 176.094 -0.158 0.000 1.214 159 V CA -0.999 61.108 62.300 -0.321 0.000 1.053 159 V CB 1.986 33.551 31.823 -0.430 0.000 1.069 159 V HN 0.778 nan 8.190 nan 0.000 0.441 160 D N 1.024 121.377 120.400 -0.078 0.000 2.329 160 D HA 0.570 5.230 4.640 0.034 0.000 0.232 160 D C 0.707 177.012 176.300 0.008 0.000 1.088 160 D CA 0.397 54.384 54.000 -0.022 0.000 0.835 160 D CB 1.591 42.402 40.800 0.018 0.000 1.078 160 D HN 1.024 nan 8.370 nan 0.000 0.495 161 G N 1.936 110.762 108.800 0.044 0.000 3.523 161 G HA2 0.057 4.037 3.960 0.034 0.000 0.270 161 G HA3 0.057 4.037 3.960 0.034 0.000 0.270 161 G C 0.687 175.687 174.900 0.168 0.000 1.134 161 G CA -0.291 44.891 45.100 0.137 0.000 0.825 161 G HN 0.392 nan 8.290 nan 0.000 0.534 162 S N 0.120 115.885 115.700 0.107 0.000 2.650 162 S HA 0.182 4.672 4.470 0.034 0.000 0.240 162 S C 0.167 174.792 174.600 0.041 0.000 1.007 162 S CA -0.533 57.708 58.200 0.068 0.000 0.984 162 S CB 0.150 63.391 63.200 0.069 0.000 0.910 162 S HN 0.335 nan 8.310 nan 0.000 0.509 163 N N 2.796 121.521 118.700 0.042 0.000 2.469 163 N HA 0.302 5.062 4.740 0.034 0.000 0.253 163 N C -2.100 173.427 175.510 0.029 0.000 0.970 163 N CA -2.016 51.054 53.050 0.034 0.000 0.940 163 N CB 1.693 40.203 38.487 0.038 0.000 1.128 163 N HN -0.022 nan 8.380 nan 0.000 0.503 164 P HA 0.002 nan 4.420 nan 0.000 0.234 164 P C 0.158 177.470 177.300 0.019 0.000 1.167 164 P CA 1.012 64.123 63.100 0.018 0.000 0.763 164 P CB 0.491 32.198 31.700 0.013 0.000 0.835 165 K N -0.929 119.484 120.400 0.022 0.000 2.402 165 K HA 0.253 4.593 4.320 0.034 0.000 0.203 165 K C -0.222 176.392 176.600 0.023 0.000 1.077 165 K CA 0.138 56.438 56.287 0.021 0.000 1.051 165 K CB 1.555 34.067 32.500 0.021 0.000 0.907 165 K HN -0.043 nan 8.250 nan 0.000 0.554 166 V N 3.162 123.093 119.914 0.028 0.000 2.532 166 V HA 0.223 4.364 4.120 0.034 0.000 0.294 166 V C -2.676 173.437 176.094 0.032 0.000 1.036 166 V CA -2.069 60.248 62.300 0.029 0.000 0.876 166 V CB 1.608 33.453 31.823 0.037 0.000 1.012 166 V HN -0.018 nan 8.190 nan 0.000 0.432 167 P HA 0.101 nan 4.420 nan 0.000 0.265 167 P C 0.991 178.323 177.300 0.054 0.000 1.187 167 P CA 0.362 63.488 63.100 0.043 0.000 0.766 167 P CB 0.883 32.605 31.700 0.038 0.000 0.820 168 A N 3.137 126.001 122.820 0.073 0.000 1.915 168 A HA -0.205 4.135 4.320 0.034 0.000 0.220 168 A C 0.751 178.421 177.584 0.142 0.000 1.198 168 A CA 1.674 53.754 52.037 0.070 0.000 0.647 168 A CB -1.257 17.785 19.000 0.069 0.000 0.825 168 A HN 0.661 nan 8.150 nan 0.000 0.456 169 Y N -0.233 120.128 120.300 0.102 0.000 2.331 169 Y HA 0.631 5.201 4.550 0.033 0.000 0.334 169 Y C -0.253 175.731 175.900 0.140 0.000 0.960 169 Y CA -1.182 57.027 58.100 0.182 0.000 1.130 169 Y CB 1.058 39.659 38.460 0.235 0.000 1.164 169 Y HN 0.172 nan 8.280 nan 0.000 0.458 170 R N 6.761 126.809 120.500 -0.753 0.000 2.599 170 R HA 0.327 4.688 4.340 0.034 0.000 0.295 170 R C -2.249 173.541 176.300 -0.850 0.000 0.963 170 R CA -2.037 53.698 56.100 -0.609 0.000 0.883 170 R CB 1.802 31.963 30.300 -0.231 0.000 1.171 170 R HN 0.454 nan 8.270 nan 0.000 0.450 171 P HA -0.101 nan 4.420 nan 0.000 0.225 171 P C -0.477 176.703 177.300 -0.200 0.000 1.148 171 P CA 1.165 64.113 63.100 -0.253 0.000 0.779 171 P CB 0.237 31.887 31.700 -0.083 0.000 0.780 172 D N -1.824 118.466 120.400 -0.183 0.000 2.368 172 D HA 0.020 4.681 4.640 0.034 0.000 0.218 172 D C 0.456 176.697 176.300 -0.098 0.000 1.112 172 D CA -0.086 53.829 54.000 -0.142 0.000 0.834 172 D CB -0.274 40.468 40.800 -0.097 0.000 0.953 172 D HN 0.116 nan 8.370 nan 0.000 0.505 173 S N -0.603 115.056 115.700 -0.068 0.000 2.608 173 S HA 0.136 4.627 4.470 0.034 0.000 0.261 173 S C 0.865 175.518 174.600 0.089 0.000 1.314 173 S CA -0.729 57.515 58.200 0.073 0.000 0.992 173 S CB 0.563 63.844 63.200 0.136 0.000 0.935 173 S HN -0.040 nan 8.310 nan 0.000 0.564 174 F N 0.116 120.116 119.950 0.083 0.000 2.154 174 F HA -0.042 4.507 4.527 0.038 0.000 0.301 174 F C 1.883 177.754 175.800 0.118 0.000 1.087 174 F CA 1.329 59.438 58.000 0.182 0.000 1.274 174 F CB -0.778 38.331 39.000 0.183 0.000 1.009 174 F HN 0.737 nan 8.300 nan 0.000 0.485 175 F N 0.533 120.553 119.950 0.116 0.000 2.102 175 F HA -0.034 4.514 4.527 0.036 0.000 0.298 175 F C 2.409 178.160 175.800 -0.083 0.000 1.105 175 F CA 1.777 59.748 58.000 -0.049 0.000 1.239 175 F CB -0.958 37.978 39.000 -0.105 0.000 0.991 175 F HN -0.089 nan 8.300 nan 0.000 0.474 176 G N -0.234 108.549 108.800 -0.028 0.000 2.443 176 G HA2 -0.194 3.787 3.960 0.034 0.000 0.219 176 G HA3 -0.194 3.787 3.960 0.034 0.000 0.219 176 G C 1.668 176.417 174.900 -0.252 0.000 1.131 176 G CA 0.653 45.692 45.100 -0.102 0.000 0.775 176 G HN 0.345 nan 8.290 nan 0.000 0.547 177 K N -1.276 118.904 120.400 -0.367 0.000 2.098 177 K HA 0.126 4.467 4.320 0.034 0.000 0.203 177 K C 1.651 177.830 176.600 -0.700 0.000 1.051 177 K CA 0.830 56.718 56.287 -0.665 0.000 0.957 177 K CB 0.044 31.839 32.500 -1.175 0.000 0.738 177 K HN 0.405 nan 8.250 nan 0.000 0.447 178 Y N -0.282 119.897 120.300 -0.201 0.000 2.512 178 Y HA 0.210 4.780 4.550 0.033 0.000 0.268 178 Y C 1.547 177.342 175.900 -0.175 0.000 1.102 178 Y CA -0.172 57.842 58.100 -0.144 0.000 1.261 178 Y CB 0.632 39.058 38.460 -0.057 0.000 1.250 178 Y HN -0.025 nan 8.280 nan 0.000 0.506 179 E N -0.238 119.825 120.200 -0.229 0.000 2.075 179 E HA -0.038 4.332 4.350 0.034 0.000 0.193 179 E C 1.694 177.885 176.600 -0.681 0.000 0.950 179 E CA 0.510 56.639 56.400 -0.452 0.000 0.859 179 E CB -0.324 29.034 29.700 -0.571 0.000 0.846 179 E HN 0.092 nan 8.360 nan 0.000 0.467 180 L N 2.281 122.817 121.223 -1.144 0.000 2.010 180 L HA -0.163 4.198 4.340 0.034 0.000 0.219 180 L C -1.079 175.587 176.870 -0.339 0.000 1.077 180 L CA 2.249 56.605 54.840 -0.807 0.000 0.773 180 L CB -1.111 40.423 42.059 -0.875 0.000 0.892 180 L HN 0.088 nan 8.230 nan 0.000 0.436 181 P HA -0.052 nan 4.420 nan 0.000 0.234 181 P C 0.613 177.869 177.300 -0.073 0.000 1.167 181 P CA 1.064 64.077 63.100 -0.146 0.000 0.763 181 P CB -0.121 31.493 31.700 -0.143 0.000 0.835 182 N N -1.006 117.651 118.700 -0.071 0.000 2.236 182 N HA 0.120 4.881 4.740 0.034 0.000 0.196 182 N C 0.327 175.874 175.510 0.061 0.000 1.114 182 N CA 0.053 53.123 53.050 0.032 0.000 0.859 182 N CB 0.188 38.716 38.487 0.067 0.000 0.982 182 N HN 0.220 nan 8.380 nan 0.000 0.493 183 L N 1.297 122.542 121.223 0.037 0.000 2.380 183 L HA 0.159 4.520 4.340 0.034 0.000 0.273 183 L C 1.341 178.305 176.870 0.156 0.000 1.138 183 L CA -0.195 54.696 54.840 0.085 0.000 0.832 183 L CB 0.727 42.870 42.059 0.140 0.000 1.124 183 L HN 0.044 nan 8.230 nan 0.000 0.454 184 T N -1.779 112.820 114.554 0.074 0.000 2.849 184 T HA 0.128 4.498 4.350 0.034 0.000 0.276 184 T C 1.013 175.830 174.700 0.194 0.000 0.971 184 T CA -0.556 61.586 62.100 0.069 0.000 0.949 184 T CB 0.752 69.574 68.868 -0.076 0.000 1.093 184 T HN 0.668 nan 8.240 nan 0.000 0.545 185 N N -0.183 118.594 118.700 0.127 0.000 2.571 185 N HA -0.068 4.692 4.740 0.034 0.000 0.189 185 N C 1.043 176.620 175.510 0.111 0.000 1.154 185 N CA 0.486 53.634 53.050 0.163 0.000 0.907 185 N CB -0.499 38.024 38.487 0.061 0.000 0.977 185 N HN 0.688 nan 8.380 nan 0.000 0.449 186 K N -0.212 120.214 120.400 0.043 0.000 2.365 186 K HA 0.086 4.426 4.320 0.034 0.000 0.199 186 K C -0.044 176.528 176.600 -0.047 0.000 1.045 186 K CA 0.257 56.538 56.287 -0.009 0.000 0.962 186 K CB 0.352 32.825 32.500 -0.045 0.000 0.759 186 K HN 0.052 nan 8.250 nan 0.000 0.469 187 V N 1.715 121.578 119.914 -0.085 0.000 2.546 187 V HA 0.004 4.145 4.120 0.034 0.000 0.284 187 V C 1.260 177.138 176.094 -0.360 0.000 1.050 187 V CA 0.086 62.190 62.300 -0.328 0.000 0.981 187 V CB 1.456 32.900 31.823 -0.632 0.000 0.990 187 V HN 0.349 nan 8.190 nan 0.000 0.474 188 T N 1.623 116.017 114.554 -0.268 0.000 2.978 188 T HA 0.278 4.648 4.350 0.034 0.000 0.248 188 T C 0.598 175.257 174.700 -0.069 0.000 1.018 188 T CA -0.114 61.933 62.100 -0.088 0.000 1.026 188 T CB 0.363 69.224 68.868 -0.013 0.000 1.032 188 T HN 0.520 nan 8.240 nan 0.000 0.485 189 R N 0.209 120.610 120.500 -0.165 0.000 2.643 189 R HA 0.616 4.976 4.340 0.034 0.000 0.269 189 R C -2.422 173.838 176.300 -0.066 0.000 1.037 189 R CA -0.604 55.469 56.100 -0.045 0.000 0.894 189 R CB 2.357 32.653 30.300 -0.006 0.000 1.238 189 R HN 0.079 nan 8.270 nan 0.000 0.459 190 V N 3.896 123.827 119.914 0.028 0.000 2.384 190 V HA 0.411 4.551 4.120 0.034 0.000 0.287 190 V C -0.650 175.391 176.094 -0.089 0.000 1.020 190 V CA -0.718 61.608 62.300 0.044 0.000 0.850 190 V CB 1.664 33.602 31.823 0.192 0.000 0.987 190 V HN 0.665 nan 8.190 nan 0.000 0.436 191 K N 4.221 124.582 120.400 -0.065 0.000 2.367 191 K HA 0.626 4.966 4.320 0.034 0.000 0.263 191 K C -0.911 175.630 176.600 -0.098 0.000 1.000 191 K CA -0.467 55.739 56.287 -0.135 0.000 0.891 191 K CB 2.036 34.503 32.500 -0.056 0.000 1.117 191 K HN 0.445 nan 8.250 nan 0.000 0.443 192 V N 4.690 124.490 119.914 -0.192 0.000 2.567 192 V HA 0.413 4.553 4.120 0.034 0.000 0.289 192 V C 0.077 176.086 176.094 -0.142 0.000 1.049 192 V CA -0.670 61.566 62.300 -0.107 0.000 0.969 192 V CB 1.257 33.047 31.823 -0.056 0.000 0.995 192 V HN 0.644 nan 8.190 nan 0.000 0.471 193 I N 4.214 124.689 120.570 -0.158 0.000 2.439 193 I HA 0.346 4.536 4.170 0.034 0.000 0.283 193 I C -0.687 175.297 176.117 -0.222 0.000 1.023 193 I CA -0.690 60.500 61.300 -0.183 0.000 1.100 193 I CB 1.934 39.821 38.000 -0.189 0.000 1.238 193 I HN 0.269 nan 8.210 nan 0.000 0.445 194 V N 6.968 126.742 119.914 -0.232 0.000 2.406 194 V HA 0.234 4.375 4.120 0.034 0.000 0.272 194 V C 0.096 175.956 176.094 -0.390 0.000 1.043 194 V CA -0.513 61.614 62.300 -0.288 0.000 0.915 194 V CB 1.453 33.109 31.823 -0.278 0.000 0.988 194 V HN 0.469 nan 8.190 nan 0.000 0.466 195 L N 5.559 126.606 121.223 -0.293 0.000 2.315 195 L HA 0.357 4.718 4.340 0.034 0.000 0.283 195 L C 0.163 176.926 176.870 -0.179 0.000 1.089 195 L CA 0.309 55.012 54.840 -0.228 0.000 0.833 195 L CB 0.153 42.135 42.059 -0.128 0.000 1.170 195 L HN 0.630 nan 8.230 nan 0.000 0.442 196 H N 5.090 124.123 119.070 -0.062 0.000 2.724 196 H HA 0.311 4.888 4.556 0.035 0.000 0.278 196 H C -0.231 175.073 175.328 -0.040 0.000 1.159 196 H CA -0.885 55.136 56.048 -0.045 0.000 1.254 196 H CB 0.385 30.121 29.762 -0.043 0.000 1.412 196 H HN 0.485 nan 8.280 nan 0.000 0.488 197 R N 2.732 123.286 120.500 0.090 0.000 2.566 197 R HA -0.009 4.352 4.340 0.034 0.000 0.273 197 R C -0.158 176.163 176.300 0.034 0.000 0.981 197 R CA 0.075 56.199 56.100 0.041 0.000 1.091 197 R CB 0.537 30.856 30.300 0.032 0.000 0.924 197 R HN 0.467 nan 8.270 nan 0.000 0.411 198 L N 1.531 122.765 121.223 0.020 0.000 2.397 198 L HA 0.174 4.535 4.340 0.034 0.000 0.271 198 L C 1.533 178.408 176.870 0.007 0.000 1.148 198 L CA 0.491 55.339 54.840 0.013 0.000 0.825 198 L CB 0.882 42.946 42.059 0.009 0.000 1.117 198 L HN 1.013 nan 8.230 nan 0.000 0.456 199 G N 1.653 110.453 108.800 0.001 0.000 2.179 199 G HA2 -0.236 3.745 3.960 0.034 0.000 0.260 199 G HA3 -0.236 3.745 3.960 0.034 0.000 0.260 199 G C 0.053 174.950 174.900 -0.006 0.000 0.977 199 G CA 0.031 45.130 45.100 -0.002 0.000 0.641 199 G HN 0.643 nan 8.290 nan 0.000 0.533 200 E N -0.536 119.659 120.200 -0.009 0.000 2.336 200 E HA 0.550 4.920 4.350 0.034 0.000 0.267 200 E C -0.100 176.481 176.600 -0.032 0.000 0.906 200 E CA -0.961 55.432 56.400 -0.012 0.000 0.781 200 E CB 1.381 31.081 29.700 0.000 0.000 1.261 200 E HN 0.157 nan 8.360 nan 0.000 0.436 201 K N 2.453 122.835 120.400 -0.031 0.000 2.383 201 K HA 0.152 4.492 4.320 0.034 0.000 0.286 201 K C -0.364 176.193 176.600 -0.072 0.000 1.051 201 K CA -0.149 56.109 56.287 -0.048 0.000 0.974 201 K CB 0.269 32.750 32.500 -0.031 0.000 0.968 201 K HN 0.439 nan 8.250 nan 0.000 0.475 202 I N 6.302 126.789 120.570 -0.139 0.000 2.683 202 I HA -0.139 4.051 4.170 0.034 0.000 0.286 202 I C 1.157 177.210 176.117 -0.108 0.000 1.175 202 I CA -0.054 61.109 61.300 -0.228 0.000 1.429 202 I CB 0.462 38.198 38.000 -0.440 0.000 1.371 202 I HN 0.681 nan 8.210 nan 0.000 0.569 203 I N 3.403 123.947 120.570 -0.044 0.000 3.673 203 I HA 0.174 4.364 4.170 0.034 0.000 0.281 203 I C 0.764 176.901 176.117 0.034 0.000 1.182 203 I CA 0.709 62.010 61.300 0.002 0.000 1.391 203 I CB -0.212 37.800 38.000 0.021 0.000 1.383 203 I HN 0.502 nan 8.210 nan 0.000 0.456 204 E N 2.290 122.540 120.200 0.083 0.000 2.195 204 E HA 0.491 4.861 4.350 0.034 0.000 0.271 204 E C -0.657 176.048 176.600 0.175 0.000 0.923 204 E CA -0.394 56.071 56.400 0.108 0.000 0.790 204 E CB 2.878 32.641 29.700 0.104 0.000 1.155 204 E HN 0.077 nan 8.360 nan 0.000 0.402 205 K N 0.901 121.377 120.400 0.126 0.000 2.427 205 K HA 0.330 4.670 4.320 0.034 0.000 0.252 205 K C -0.747 175.915 176.600 0.102 0.000 0.931 205 K CA -0.727 55.639 56.287 0.132 0.000 0.793 205 K CB 1.928 34.481 32.500 0.088 0.000 1.211 205 K HN 0.554 nan 8.250 nan 0.000 0.426 206 c N 1.823 120.482 118.600 0.097 0.000 2.275 206 c HA -0.001 4.590 4.570 0.034 0.000 0.391 206 c C 1.387 175.540 174.090 0.104 0.000 1.503 206 c CA 1.298 57.692 56.329 0.109 0.000 1.502 206 c CB -1.545 41.021 42.510 0.094 0.000 2.529 206 c HN 1.028 nan 8.230 nan 0.000 0.588 207 G N 3.025 111.895 108.800 0.116 0.000 2.374 207 G HA2 0.348 4.329 3.960 0.034 0.000 0.289 207 G HA3 0.348 4.329 3.960 0.034 0.000 0.289 207 G C -0.137 174.788 174.900 0.043 0.000 1.004 207 G CA 0.217 45.356 45.100 0.065 0.000 1.292 207 G HN 2.440 nan 8.290 nan 0.000 0.502 208 A N -0.653 122.191 122.820 0.040 0.000 2.588 208 A HA 0.905 5.246 4.320 0.034 0.000 0.305 208 A C 1.276 178.886 177.584 0.044 0.000 0.991 208 A CA 1.301 53.359 52.037 0.035 0.000 0.784 208 A CB 0.084 19.107 19.000 0.038 0.000 1.189 208 A HN 2.823 nan 8.150 nan 0.000 0.390 209 G N 1.378 110.201 108.800 0.038 0.000 2.547 209 G HA2 -0.015 3.965 3.960 0.034 0.000 0.271 209 G HA3 -0.015 3.965 3.960 0.034 0.000 0.271 209 G C 1.533 176.474 174.900 0.068 0.000 1.209 209 G CA 1.453 46.583 45.100 0.050 0.000 0.959 209 G HN 2.448 nan 8.290 nan 0.000 0.563 210 S N -0.163 115.599 115.700 0.102 0.000 2.447 210 S HA 0.117 4.607 4.470 0.034 0.000 0.233 210 S C 2.465 177.166 174.600 0.168 0.000 1.006 210 S CA 1.815 60.118 58.200 0.171 0.000 0.957 210 S CB -0.143 63.186 63.200 0.216 0.000 0.773 210 S HN 0.754 nan 8.310 nan 0.000 0.507 211 L N -0.086 121.212 121.223 0.126 0.000 2.313 211 L HA 0.164 4.525 4.340 0.034 0.000 0.214 211 L C 2.367 179.250 176.870 0.021 0.000 1.119 211 L CA 0.428 55.338 54.840 0.117 0.000 0.809 211 L CB -0.315 41.829 42.059 0.141 0.000 0.933 211 L HN 0.327 nan 8.230 nan 0.000 0.449 212 L N -0.649 120.575 121.223 0.002 0.000 2.209 212 L HA -0.068 4.293 4.340 0.034 0.000 0.207 212 L C 1.953 178.759 176.870 -0.107 0.000 1.094 212 L CA 1.528 56.329 54.840 -0.064 0.000 0.790 212 L CB -0.401 41.641 42.059 -0.027 0.000 0.932 212 L HN 0.138 nan 8.230 nan 0.000 0.447 213 D N -0.409 119.962 120.400 -0.049 0.000 2.084 213 D HA -0.195 4.465 4.640 0.034 0.000 0.196 213 D C 2.141 178.336 176.300 -0.175 0.000 0.985 213 D CA 1.474 55.438 54.000 -0.059 0.000 0.826 213 D CB -0.316 40.513 40.800 0.049 0.000 0.978 213 D HN 0.267 nan 8.370 nan 0.000 0.456 214 L N 1.609 122.692 121.223 -0.233 0.000 1.990 214 L HA -0.229 4.131 4.340 0.034 0.000 0.213 214 L C 2.241 178.877 176.870 -0.389 0.000 1.072 214 L CA 2.015 56.624 54.840 -0.385 0.000 0.755 214 L CB -0.770 41.136 42.059 -0.254 0.000 0.889 214 L HN 0.037 nan 8.230 nan 0.000 0.432 215 E N -0.491 119.347 120.200 -0.604 0.000 2.086 215 E HA -0.315 4.056 4.350 0.034 0.000 0.200 215 E C 2.140 178.396 176.600 -0.574 0.000 1.012 215 E CA 2.077 57.791 56.400 -1.143 0.000 0.812 215 E CB -0.133 28.962 29.700 -1.008 0.000 0.743 215 E HN 0.569 nan 8.360 nan 0.000 0.453 216 K N -0.079 120.112 120.400 -0.349 0.000 2.097 216 K HA -0.109 4.231 4.320 0.034 0.000 0.205 216 K C 2.320 178.801 176.600 -0.198 0.000 1.050 216 K CA 1.205 57.356 56.287 -0.228 0.000 0.938 216 K CB -0.121 32.284 32.500 -0.159 0.000 0.718 216 K HN 0.202 nan 8.250 nan 0.000 0.442 217 L N 0.565 121.668 121.223 -0.200 0.000 2.083 217 L HA -0.181 4.180 4.340 0.034 0.000 0.209 217 L C 2.303 179.089 176.870 -0.140 0.000 1.083 217 L CA 0.846 55.588 54.840 -0.163 0.000 0.752 217 L CB -0.356 41.600 42.059 -0.173 0.000 0.899 217 L HN -0.030 nan 8.230 nan 0.000 0.433 218 V N -0.287 119.559 119.914 -0.114 0.000 2.358 218 V HA -0.257 3.884 4.120 0.034 0.000 0.246 218 V C 2.382 178.476 176.094 -0.000 0.000 1.047 218 V CA 1.656 63.981 62.300 0.042 0.000 1.035 218 V CB -0.457 31.516 31.823 0.249 0.000 0.658 218 V HN 0.410 nan 8.190 nan 0.000 0.452 219 K N 0.308 120.664 120.400 -0.073 0.000 2.211 219 K HA -0.054 4.287 4.320 0.034 0.000 0.203 219 K C 2.166 178.645 176.600 -0.201 0.000 1.050 219 K CA 1.258 57.492 56.287 -0.088 0.000 0.945 219 K CB -0.292 32.146 32.500 -0.104 0.000 0.732 219 K HN 0.481 nan 8.250 nan 0.000 0.451 220 A N 1.747 124.436 122.820 -0.218 0.000 2.014 220 A HA -0.098 4.243 4.320 0.034 0.000 0.218 220 A C 1.505 178.905 177.584 -0.308 0.000 1.163 220 A CA 1.025 52.898 52.037 -0.274 0.000 0.652 220 A CB -0.034 18.852 19.000 -0.190 0.000 0.808 220 A HN 0.097 nan 8.150 nan 0.000 0.449 221 K N -0.312 119.907 120.400 -0.302 0.000 2.551 221 K HA -0.013 4.328 4.320 0.034 0.000 0.192 221 K C -0.401 176.022 176.600 -0.295 0.000 1.027 221 K CA 0.573 56.610 56.287 -0.416 0.000 1.059 221 K CB -0.435 31.477 32.500 -0.979 0.000 0.831 221 K HN 0.758 nan 8.250 nan 0.000 0.508 222 H N -1.114 117.785 119.070 -0.286 0.000 3.211 222 H HA -0.155 4.422 4.556 0.034 0.000 0.240 222 H C -0.279 175.072 175.328 0.039 0.000 1.148 222 H CA 0.406 56.385 56.048 -0.115 0.000 1.160 222 H CB -2.077 27.629 29.762 -0.092 0.000 1.232 222 H HN 0.077 nan 8.280 nan 0.000 0.321 223 F N 1.098 121.118 119.950 0.118 0.000 2.382 223 F HA 0.529 5.078 4.527 0.036 0.000 0.331 223 F C 1.302 177.165 175.800 0.104 0.000 1.121 223 F CA -0.458 57.602 58.000 0.100 0.000 1.183 223 F CB 0.477 39.536 39.000 0.097 0.000 1.207 223 F HN 0.152 nan 8.300 nan 0.000 0.555 224 A N 2.631 125.635 122.820 0.306 0.000 2.366 224 A HA 0.457 4.798 4.320 0.034 0.000 0.249 224 A C -1.223 176.527 177.584 0.275 0.000 1.084 224 A CA -0.067 52.102 52.037 0.220 0.000 0.794 224 A CB 0.004 19.083 19.000 0.132 0.000 1.034 224 A HN 0.607 nan 8.150 nan 0.000 0.491 225 F N 1.242 121.241 119.950 0.081 0.000 2.557 225 F HA 0.538 5.087 4.527 0.036 0.000 0.316 225 F C -1.015 174.814 175.800 0.049 0.000 1.141 225 F CA -0.695 57.346 58.000 0.068 0.000 0.922 225 F CB 1.868 40.903 39.000 0.058 0.000 1.194 225 F HN 0.762 nan 8.300 nan 0.000 0.443 226 D N 3.663 123.699 120.400 -0.606 0.000 2.559 226 D HA 0.584 5.244 4.640 0.034 0.000 0.250 226 D C -1.582 174.289 176.300 -0.716 0.000 1.135 226 D CA -0.658 53.040 54.000 -0.503 0.000 0.955 226 D CB 1.847 42.542 40.800 -0.176 0.000 1.442 226 D HN 0.647 nan 8.370 nan 0.000 0.471 227 c N 1.433 119.829 118.600 -0.340 0.000 2.752 227 c HA 0.767 5.357 4.570 0.034 0.000 0.360 227 c C -1.470 172.560 174.090 -0.099 0.000 1.081 227 c CA -0.200 55.997 56.329 -0.219 0.000 1.272 227 c CB 0.251 42.732 42.510 -0.049 0.000 1.754 227 c HN 0.817 nan 8.230 nan 0.000 0.483 228 V N 2.983 122.833 119.914 -0.107 0.000 3.007 228 V HA 0.778 4.918 4.120 0.034 0.000 0.311 228 V C -0.996 175.022 176.094 -0.128 0.000 1.120 228 V CA -0.504 61.743 62.300 -0.089 0.000 0.980 228 V CB 2.006 33.781 31.823 -0.081 0.000 1.033 228 V HN 0.870 nan 8.190 nan 0.000 0.429 229 E N 2.344 122.471 120.200 -0.123 0.000 2.145 229 E HA 0.477 4.848 4.350 0.034 0.000 0.270 229 E C -0.884 175.608 176.600 -0.181 0.000 0.906 229 E CA -0.866 55.406 56.400 -0.213 0.000 0.761 229 E CB 1.024 30.633 29.700 -0.152 0.000 1.116 229 E HN 0.772 nan 8.360 nan 0.000 0.408 230 N N 2.481 121.036 118.700 -0.241 0.000 2.669 230 N HA -0.115 4.645 4.740 0.034 0.000 0.266 230 N C -2.536 172.870 175.510 -0.172 0.000 1.024 230 N CA 0.345 53.281 53.050 -0.190 0.000 0.766 230 N CB -1.214 37.197 38.487 -0.126 0.000 0.898 230 N HN 0.420 nan 8.380 nan 0.000 0.548 231 P HA 0.008 nan 4.420 nan 0.000 0.268 231 P C 1.021 178.212 177.300 -0.182 0.000 1.208 231 P CA -0.025 62.991 63.100 -0.140 0.000 0.777 231 P CB 0.778 32.414 31.700 -0.107 0.000 0.875 232 R N 1.967 122.364 120.500 -0.172 0.000 2.096 232 R HA -0.185 4.175 4.340 0.034 0.000 0.240 232 R C 2.177 178.297 176.300 -0.300 0.000 1.139 232 R CA 2.110 58.014 56.100 -0.328 0.000 0.952 232 R CB -1.127 29.052 30.300 -0.202 0.000 0.854 232 R HN 0.560 nan 8.270 nan 0.000 0.436 233 A N 0.494 123.319 122.820 0.008 0.000 1.972 233 A HA -0.100 4.241 4.320 0.034 0.000 0.219 233 A C 2.320 179.950 177.584 0.078 0.000 1.169 233 A CA 1.324 53.482 52.037 0.201 0.000 0.635 233 A CB -0.284 18.883 19.000 0.279 0.000 0.810 233 A HN 0.138 nan 8.150 nan 0.000 0.446 234 V N -0.501 119.312 119.914 -0.169 0.000 2.446 234 V HA -0.145 3.996 4.120 0.034 0.000 0.244 234 V C 2.401 178.385 176.094 -0.182 0.000 1.039 234 V CA 1.534 63.644 62.300 -0.317 0.000 1.045 234 V CB -0.602 30.918 31.823 -0.505 0.000 0.681 234 V HN 0.604 nan 8.190 nan 0.000 0.459 235 L N -0.091 120.997 121.223 -0.225 0.000 2.043 235 L HA -0.193 4.167 4.340 0.034 0.000 0.212 235 L C 2.135 178.921 176.870 -0.139 0.000 1.075 235 L CA 2.260 56.961 54.840 -0.231 0.000 0.752 235 L CB -0.797 41.046 42.059 -0.361 0.000 0.891 235 L HN 0.250 nan 8.230 nan 0.000 0.432 236 F N -1.273 118.666 119.950 -0.019 0.000 2.234 236 F HA -0.132 4.411 4.527 0.026 0.000 0.299 236 F C 2.198 178.001 175.800 0.005 0.000 1.087 236 F CA 0.916 58.917 58.000 0.001 0.000 1.340 236 F CB -0.935 38.074 39.000 0.015 0.000 1.031 236 F HN 0.094 nan 8.300 nan 0.000 0.500 237 L N -0.107 121.220 121.223 0.173 0.000 1.989 237 L HA -0.220 4.141 4.340 0.034 0.000 0.211 237 L C 2.321 179.228 176.870 0.063 0.000 1.071 237 L CA 1.690 56.593 54.840 0.104 0.000 0.749 237 L CB -0.966 41.133 42.059 0.066 0.000 0.890 237 L HN 0.074 nan 8.230 nan 0.000 0.431 238 L N -1.899 119.340 121.223 0.026 0.000 2.012 238 L HA -0.327 4.033 4.340 0.034 0.000 0.210 238 L C 2.609 179.501 176.870 0.037 0.000 1.073 238 L CA 1.555 56.404 54.840 0.014 0.000 0.748 238 L CB -1.027 41.022 42.059 -0.017 0.000 0.891 238 L HN 0.371 nan 8.230 nan 0.000 0.431 239 c N -0.145 118.492 118.600 0.062 0.000 2.419 239 c HA -0.129 4.462 4.570 0.034 0.000 0.281 239 c C 3.261 177.396 174.090 0.075 0.000 1.336 239 c CA 1.110 57.487 56.329 0.079 0.000 1.770 239 c CB -0.897 41.697 42.510 0.139 0.000 1.929 239 c HN 0.710 nan 8.230 nan 0.000 0.509 240 S N 0.592 116.340 115.700 0.079 0.000 2.383 240 S HA -0.155 4.336 4.470 0.034 0.000 0.227 240 S C 1.189 175.813 174.600 0.040 0.000 1.026 240 S CA 1.590 59.824 58.200 0.058 0.000 0.981 240 S CB -0.422 62.812 63.200 0.056 0.000 0.818 240 S HN 0.546 nan 8.310 nan 0.000 0.472 241 D N 1.961 122.383 120.400 0.037 0.000 2.349 241 D HA 0.143 4.804 4.640 0.034 0.000 0.224 241 D C 0.210 176.524 176.300 0.024 0.000 1.029 241 D CA 0.311 54.328 54.000 0.027 0.000 0.879 241 D CB -0.344 40.471 40.800 0.025 0.000 0.906 241 D HN 0.640 nan 8.370 nan 0.000 0.528 242 N N -0.160 118.556 118.700 0.028 0.000 2.926 242 N HA 0.021 4.781 4.740 0.034 0.000 0.201 242 N C -2.403 173.124 175.510 0.029 0.000 1.419 242 N CA -0.684 52.380 53.050 0.024 0.000 0.838 242 N CB 1.114 39.613 38.487 0.020 0.000 1.534 242 N HN -0.214 nan 8.380 nan 0.000 0.569 243 P HA -0.012 nan 4.420 nan 0.000 0.230 243 P C 0.382 177.700 177.300 0.031 0.000 1.158 243 P CA 0.797 63.918 63.100 0.036 0.000 0.769 243 P CB 0.308 32.026 31.700 0.029 0.000 0.807 244 N N 0.165 118.879 118.700 0.023 0.000 2.415 244 N HA 0.048 4.808 4.740 0.034 0.000 0.176 244 N C 0.961 176.481 175.510 0.018 0.000 1.042 244 N CA 0.192 53.254 53.050 0.019 0.000 0.902 244 N CB -0.542 37.954 38.487 0.015 0.000 0.986 244 N HN 0.064 nan 8.380 nan 0.000 0.447 245 A N 1.549 124.380 122.820 0.018 0.000 2.632 245 A HA -0.144 4.197 4.320 0.034 0.000 0.229 245 A C 1.612 179.204 177.584 0.014 0.000 1.047 245 A CA 0.079 52.124 52.037 0.014 0.000 0.754 245 A CB 0.129 19.137 19.000 0.013 0.000 0.969 245 A HN 0.308 nan 8.150 nan 0.000 0.509 246 R N 0.661 121.166 120.500 0.008 0.000 2.105 246 R HA -0.193 4.168 4.340 0.034 0.000 0.239 246 R C 1.296 177.600 176.300 0.007 0.000 1.135 246 R CA 2.207 58.311 56.100 0.007 0.000 0.967 246 R CB -0.178 30.123 30.300 0.002 0.000 0.861 246 R HN 0.888 nan 8.270 nan 0.000 0.442 247 E N -0.686 119.516 120.200 0.003 0.000 2.338 247 E HA -0.132 4.239 4.350 0.034 0.000 0.197 247 E C 1.504 178.105 176.600 0.001 0.000 1.007 247 E CA 1.060 57.457 56.400 -0.005 0.000 0.849 247 E CB 0.008 29.701 29.700 -0.012 0.000 0.774 247 E HN 0.379 nan 8.360 nan 0.000 0.506 248 c N 0.605 119.218 118.600 0.022 0.000 2.791 248 c HA 0.231 4.821 4.570 0.034 0.000 0.270 248 c C 0.658 174.788 174.090 0.067 0.000 1.257 248 c CA -0.682 55.678 56.329 0.053 0.000 1.699 248 c CB -1.050 41.497 42.510 0.062 0.000 1.904 248 c HN 0.211 nan 8.230 nan 0.000 0.603 249 R N 1.276 121.803 120.500 0.044 0.000 2.522 249 R HA 0.396 4.756 4.340 0.034 0.000 0.284 249 R C -0.521 175.812 176.300 0.055 0.000 1.032 249 R CA 0.537 56.662 56.100 0.042 0.000 1.049 249 R CB 0.212 30.528 30.300 0.027 0.000 0.956 249 R HN 0.385 nan 8.270 nan 0.000 0.422 250 L N 2.131 123.386 121.223 0.054 0.000 2.334 250 L HA 0.504 4.865 4.340 0.034 0.000 0.272 250 L C 0.747 177.641 176.870 0.039 0.000 1.020 250 L CA -0.919 53.956 54.840 0.059 0.000 0.812 250 L CB 1.611 43.702 42.059 0.054 0.000 1.264 250 L HN 0.734 nan 8.230 nan 0.000 0.439 251 A N 0.000 122.843 122.820 0.039 0.000 2.254 251 A HA 0.000 4.340 4.320 0.034 0.000 0.244 251 A CA 0.000 52.053 52.037 0.027 0.000 0.836 251 A CB 0.000 19.016 19.000 0.027 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486