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 2c15_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFTPANRAYP YTRLRRNRRD DFSRRLVREN VLTVDDLILP VFVLDGVNQR DATA SEQUENCE ESIPSMPGVE RLSIDQLLIE AEEWVALGIP ALALFPVTPV EKKSLDAAEA DATA SEQUENCE YNPEGIAQRA TRALRERFPE LGIITDVALD PFTTHGQDGI LDDDGYVLND DATA SEQUENCE VSIDVLVRQA LSHAEAGAQV VAPSDMMDGR IGAIREALES AGHTNVRVMA DATA SEQUENCE YSAKYASAYY GPFRDAVGSX XXXXXXNKAT YQMDPANSDE ALHEVAADLA DATA SEQUENCE EGADMVMVXP GMPYLDIVRR VKDEFRAPTF VYQVSGEYAM HMGAIQNGWL DATA SEQUENCE AESVILESLT AFKRAGADGI LTYFAKQAAE QLRRG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.712 174.600 0.186 0.000 1.055 2 S CA 0.000 58.255 58.200 0.092 0.000 1.107 2 S CB 0.000 63.231 63.200 0.051 0.000 0.593 3 F N 0.870 120.817 119.950 -0.005 0.000 2.650 3 F HA 0.727 5.254 4.527 0.000 0.000 0.310 3 F C -1.043 174.756 175.800 -0.002 0.000 1.112 3 F CA 0.236 58.234 58.000 -0.003 0.000 0.986 3 F CB 2.075 41.073 39.000 -0.004 0.000 1.285 3 F HN 1.033 nan 8.300 nan 0.000 0.440 4 T N 6.068 120.089 114.554 -0.888 0.000 2.921 4 T HA 0.488 4.838 4.350 0.000 0.000 0.297 4 T C -2.356 171.655 174.700 -1.148 0.000 1.013 4 T CA -1.692 59.931 62.100 -0.794 0.000 0.990 4 T CB 1.854 70.514 68.868 -0.346 0.000 1.023 4 T HN 0.430 nan 8.240 nan 0.000 0.447 5 P HA 0.186 nan 4.420 nan 0.000 0.225 5 P C 0.763 177.934 177.300 -0.215 0.000 1.148 5 P CA 1.002 63.855 63.100 -0.413 0.000 0.779 5 P CB -0.041 31.596 31.700 -0.105 0.000 0.780 6 A N -0.561 122.132 122.820 -0.212 0.000 2.826 6 A HA -0.307 4.013 4.320 0.000 0.000 0.274 6 A C 0.634 178.180 177.584 -0.064 0.000 1.443 6 A CA 1.097 53.063 52.037 -0.119 0.000 0.833 6 A CB -2.899 16.040 19.000 -0.102 0.000 1.023 6 A HN 0.466 nan 8.150 nan 0.000 0.600 7 N N -2.460 116.205 118.700 -0.057 0.000 2.714 7 N HA -0.212 4.528 4.740 0.000 0.000 0.250 7 N C -0.064 175.438 175.510 -0.012 0.000 1.117 7 N CA 1.290 54.320 53.050 -0.033 0.000 0.719 7 N CB -1.055 37.409 38.487 -0.038 0.000 1.081 7 N HN 0.913 nan 8.380 nan 0.000 0.557 8 R N 0.683 121.187 120.500 0.006 0.000 2.489 8 R HA 0.553 4.893 4.340 0.000 0.000 0.287 8 R C -0.000 176.331 176.300 0.052 0.000 1.053 8 R CA 0.529 56.652 56.100 0.038 0.000 1.036 8 R CB 0.766 31.100 30.300 0.057 0.000 0.966 8 R HN 0.258 nan 8.270 nan 0.000 0.432 9 A N 3.083 125.941 122.820 0.063 0.000 2.488 9 A HA 0.237 4.557 4.320 0.000 0.000 0.298 9 A C -1.483 176.182 177.584 0.136 0.000 1.044 9 A CA -0.776 51.309 52.037 0.080 0.000 0.693 9 A CB 0.863 19.874 19.000 0.019 0.000 1.272 9 A HN 0.736 nan 8.150 nan 0.000 0.402 10 Y N 4.336 124.661 120.300 0.043 0.000 2.597 10 Y HA 0.360 4.910 4.550 0.000 0.000 0.336 10 Y C -1.223 174.720 175.900 0.072 0.000 1.216 10 Y CA -0.435 57.702 58.100 0.062 0.000 1.463 10 Y CB 1.004 39.488 38.460 0.039 0.000 1.303 10 Y HN 0.520 nan 8.280 nan 0.000 0.576 11 P HA -0.032 nan 4.420 nan 0.000 0.261 11 P C 0.583 177.818 177.300 -0.109 0.000 1.268 11 P CA 0.699 63.353 63.100 -0.743 0.000 0.833 11 P CB 0.121 31.292 31.700 -0.881 0.000 1.231 12 Y N 1.279 121.477 120.300 -0.169 0.000 2.224 12 Y HA -0.054 4.496 4.550 0.000 0.000 0.289 12 Y C 1.157 177.031 175.900 -0.044 0.000 1.146 12 Y CA 0.921 58.969 58.100 -0.086 0.000 1.182 12 Y CB -1.265 37.163 38.460 -0.053 0.000 0.983 12 Y HN -0.109 nan 8.280 nan 0.000 0.524 13 T N 2.599 117.241 114.554 0.148 0.000 2.743 13 T HA 0.456 4.806 4.350 0.000 0.000 0.292 13 T C -0.185 174.592 174.700 0.129 0.000 0.972 13 T CA -0.628 61.538 62.100 0.111 0.000 0.967 13 T CB 0.486 69.421 68.868 0.112 0.000 0.926 13 T HN 0.014 nan 8.240 nan 0.000 0.459 14 R N 3.263 123.821 120.500 0.096 0.000 2.371 14 R HA 0.352 4.692 4.340 0.000 0.000 0.312 14 R C 0.841 177.187 176.300 0.077 0.000 0.980 14 R CA -0.510 55.665 56.100 0.124 0.000 0.867 14 R CB 1.054 31.412 30.300 0.097 0.000 1.163 14 R HN 0.575 nan 8.270 nan 0.000 0.492 15 L N 1.991 123.259 121.223 0.075 0.000 2.456 15 L HA -0.067 4.273 4.340 0.000 0.000 0.224 15 L C 1.944 178.825 176.870 0.019 0.000 1.148 15 L CA 1.163 56.027 54.840 0.040 0.000 0.825 15 L CB -0.185 41.895 42.059 0.036 0.000 0.937 15 L HN 0.435 nan 8.230 nan 0.000 0.450 16 R N -0.259 120.257 120.500 0.027 0.000 2.235 16 R HA -0.044 4.296 4.340 0.000 0.000 0.213 16 R C 2.238 178.535 176.300 -0.006 0.000 1.059 16 R CA 0.419 56.524 56.100 0.009 0.000 0.997 16 R CB -0.082 30.230 30.300 0.019 0.000 0.884 16 R HN 0.395 nan 8.270 nan 0.000 0.462 17 R N 0.516 121.015 120.500 -0.000 0.000 2.073 17 R HA -0.071 4.269 4.340 0.000 0.000 0.234 17 R C 1.631 177.900 176.300 -0.051 0.000 1.134 17 R CA 1.263 57.354 56.100 -0.015 0.000 0.952 17 R CB -0.327 29.969 30.300 -0.006 0.000 0.850 17 R HN 0.200 nan 8.270 nan 0.000 0.433 18 N N 0.865 119.531 118.700 -0.057 0.000 2.364 18 N HA -0.108 4.632 4.740 0.000 0.000 0.183 18 N C 1.425 176.856 175.510 -0.132 0.000 1.022 18 N CA 0.985 53.971 53.050 -0.106 0.000 0.883 18 N CB -0.099 38.341 38.487 -0.078 0.000 0.965 18 N HN 0.257 nan 8.380 nan 0.000 0.438 19 R N 0.217 120.666 120.500 -0.084 0.000 2.307 19 R HA 0.090 4.430 4.340 0.000 0.000 0.199 19 R C 1.746 177.998 176.300 -0.079 0.000 1.000 19 R CA 0.092 56.145 56.100 -0.078 0.000 1.023 19 R CB 0.100 30.372 30.300 -0.046 0.000 0.908 19 R HN 0.036 nan 8.270 nan 0.000 0.473 20 R N 1.252 121.702 120.500 -0.084 0.000 2.092 20 R HA -0.038 4.302 4.340 0.000 0.000 0.231 20 R C -0.227 176.043 176.300 -0.051 0.000 1.119 20 R CA 1.387 57.456 56.100 -0.050 0.000 0.970 20 R CB 0.167 30.451 30.300 -0.027 0.000 0.864 20 R HN 0.055 nan 8.270 nan 0.000 0.440 21 D N -1.412 118.915 120.400 -0.121 0.000 2.671 21 D HA 0.051 4.691 4.640 0.000 0.000 0.232 21 D C -0.360 175.852 176.300 -0.147 0.000 1.114 21 D CA -0.427 53.525 54.000 -0.080 0.000 0.858 21 D CB 1.710 42.528 40.800 0.030 0.000 1.544 21 D HN -0.071 nan 8.370 nan 0.000 0.471 22 D N 0.589 120.973 120.400 -0.026 0.000 2.133 22 D HA -0.221 4.420 4.640 0.000 0.000 0.195 22 D C 1.919 178.198 176.300 -0.035 0.000 0.997 22 D CA 1.536 55.526 54.000 -0.017 0.000 0.840 22 D CB -0.085 40.738 40.800 0.039 0.000 0.947 22 D HN 0.472 nan 8.370 nan 0.000 0.452 23 F N 0.642 120.592 119.950 0.000 0.000 2.171 23 F HA -0.093 4.434 4.527 0.000 0.000 0.300 23 F C 2.317 178.117 175.800 0.001 0.000 1.090 23 F CA 1.615 59.615 58.000 0.000 0.000 1.293 23 F CB -1.146 37.854 39.000 0.000 0.000 1.013 23 F HN 0.020 nan 8.300 nan 0.000 0.486 24 S N 0.599 115.525 115.700 -1.290 0.000 2.414 24 S HA -0.028 4.442 4.470 0.000 0.000 0.227 24 S C 1.965 176.357 174.600 -0.347 0.000 1.022 24 S CA 0.432 58.120 58.200 -0.854 0.000 0.958 24 S CB -0.682 61.947 63.200 -0.952 0.000 0.797 24 S HN 0.494 nan 8.310 nan 0.000 0.493 25 R N 1.306 121.642 120.500 -0.274 0.000 2.091 25 R HA 0.059 4.399 4.340 0.000 0.000 0.238 25 R C 2.729 178.976 176.300 -0.089 0.000 1.136 25 R CA 1.455 57.471 56.100 -0.140 0.000 0.959 25 R CB -0.306 29.932 30.300 -0.104 0.000 0.856 25 R HN 0.442 nan 8.270 nan 0.000 0.437 26 R N 0.510 120.967 120.500 -0.071 0.000 2.096 26 R HA -0.073 4.267 4.340 0.000 0.000 0.235 26 R C 2.355 178.649 176.300 -0.010 0.000 1.127 26 R CA 1.121 57.209 56.100 -0.020 0.000 0.968 26 R CB -0.309 30.003 30.300 0.020 0.000 0.861 26 R HN 0.214 nan 8.270 nan 0.000 0.440 27 L N 0.426 121.640 121.223 -0.016 0.000 2.093 27 L HA -0.110 4.230 4.340 0.000 0.000 0.208 27 L C 2.218 179.082 176.870 -0.009 0.000 1.085 27 L CA 0.894 55.739 54.840 0.008 0.000 0.755 27 L CB -0.202 41.878 42.059 0.035 0.000 0.904 27 L HN 0.151 nan 8.230 nan 0.000 0.435 28 V N -3.101 116.792 119.914 -0.035 0.000 3.647 28 V HA 0.099 4.219 4.120 0.000 0.000 0.279 28 V C 1.258 177.338 176.094 -0.024 0.000 1.314 28 V CA -0.357 61.927 62.300 -0.027 0.000 1.125 28 V CB -0.597 31.204 31.823 -0.037 0.000 0.907 28 V HN 0.247 nan 8.190 nan 0.000 0.434 29 R N 1.508 121.993 120.500 -0.026 0.000 2.486 29 R HA 0.000 4.340 4.340 0.000 0.000 0.303 29 R C 1.001 177.291 176.300 -0.016 0.000 0.958 29 R CA 0.657 56.744 56.100 -0.023 0.000 1.077 29 R CB 0.275 30.563 30.300 -0.021 0.000 0.921 29 R HN 0.595 nan 8.270 nan 0.000 0.406 30 E N 2.508 122.697 120.200 -0.018 0.000 2.230 30 E HA 0.003 4.353 4.350 0.000 0.000 0.192 30 E C -0.162 176.430 176.600 -0.014 0.000 0.987 30 E CA 0.533 56.925 56.400 -0.014 0.000 0.841 30 E CB 0.259 29.948 29.700 -0.017 0.000 0.783 30 E HN 0.567 nan 8.360 nan 0.000 0.481 31 N N 0.076 118.767 118.700 -0.016 0.000 2.331 31 N HA 0.269 5.009 4.740 0.000 0.000 0.280 31 N C -1.319 174.182 175.510 -0.014 0.000 1.155 31 N CA -0.370 52.671 53.050 -0.015 0.000 0.822 31 N CB 3.010 41.486 38.487 -0.018 0.000 1.619 31 N HN -0.130 nan 8.380 nan 0.000 0.476 32 V N -0.876 119.031 119.914 -0.011 0.000 2.760 32 V HA 0.577 4.697 4.120 0.000 0.000 0.309 32 V C -0.581 175.509 176.094 -0.007 0.000 1.077 32 V CA -1.005 61.289 62.300 -0.009 0.000 0.910 32 V CB 1.844 33.664 31.823 -0.006 0.000 1.008 32 V HN 0.536 nan 8.190 nan 0.000 0.424 33 L N 4.750 125.970 121.223 -0.005 0.000 2.331 33 L HA 0.808 5.149 4.340 0.000 0.000 0.278 33 L C 0.563 177.433 176.870 -0.001 0.000 1.106 33 L CA 1.166 56.006 54.840 0.000 0.000 0.824 33 L CB 1.354 43.417 42.059 0.006 0.000 1.142 33 L HN 1.224 nan 8.230 nan 0.000 0.443 34 T N 1.025 115.577 114.554 -0.003 0.000 2.916 34 T HA 0.269 4.619 4.350 0.000 0.000 0.292 34 T C 0.779 175.478 174.700 -0.002 0.000 1.064 34 T CA -0.132 61.968 62.100 -0.001 0.000 1.011 34 T CB 1.281 70.148 68.868 -0.002 0.000 1.152 34 T HN 0.395 nan 8.240 nan 0.000 0.510 35 V N 0.852 120.767 119.914 0.002 0.000 2.469 35 V HA -0.114 4.006 4.120 0.000 0.000 0.251 35 V C 1.854 177.943 176.094 -0.009 0.000 1.064 35 V CA 2.317 64.616 62.300 -0.000 0.000 1.066 35 V CB -0.967 30.861 31.823 0.007 0.000 0.667 35 V HN 0.930 nan 8.190 nan 0.000 0.461 36 D N 0.180 120.576 120.400 -0.006 0.000 2.263 36 D HA -0.118 4.522 4.640 0.000 0.000 0.208 36 D C 1.611 177.905 176.300 -0.010 0.000 0.971 36 D CA 1.187 55.184 54.000 -0.005 0.000 0.867 36 D CB -0.282 40.518 40.800 -0.000 0.000 0.929 36 D HN 0.553 nan 8.370 nan 0.000 0.492 37 D N -0.155 120.232 120.400 -0.021 0.000 2.363 37 D HA 0.004 4.644 4.640 0.000 0.000 0.226 37 D C 0.498 176.773 176.300 -0.042 0.000 1.020 37 D CA 0.236 54.213 54.000 -0.038 0.000 0.892 37 D CB 0.428 41.205 40.800 -0.038 0.000 0.900 37 D HN 0.256 nan 8.370 nan 0.000 0.531 38 L N 0.971 122.168 121.223 -0.042 0.000 2.307 38 L HA 0.463 4.803 4.340 0.000 0.000 0.284 38 L C -0.065 176.738 176.870 -0.111 0.000 1.023 38 L CA -0.567 54.228 54.840 -0.076 0.000 0.810 38 L CB 2.054 44.074 42.059 -0.065 0.000 1.231 38 L HN -0.315 nan 8.230 nan 0.000 0.423 39 I N 3.959 124.426 120.570 -0.172 0.000 2.436 39 I HA 0.292 4.462 4.170 0.000 0.000 0.289 39 I C -0.854 175.060 176.117 -0.338 0.000 1.010 39 I CA -0.669 60.490 61.300 -0.235 0.000 1.098 39 I CB 2.354 40.211 38.000 -0.239 0.000 1.266 39 I HN 0.343 nan 8.210 nan 0.000 0.434 40 L N 9.866 130.857 121.223 -0.386 0.000 2.262 40 L HA 0.608 4.948 4.340 0.000 0.000 0.288 40 L C -2.553 174.028 176.870 -0.482 0.000 1.035 40 L CA -1.893 52.648 54.840 -0.499 0.000 0.820 40 L CB 0.708 42.345 42.059 -0.704 0.000 1.204 40 L HN 0.230 nan 8.230 nan 0.000 0.424 41 P HA 0.321 nan 4.420 nan 0.000 0.279 41 P C -1.452 175.654 177.300 -0.323 0.000 1.239 41 P CA -0.257 62.654 63.100 -0.315 0.000 0.789 41 P CB 1.244 32.697 31.700 -0.411 0.000 0.933 42 V N -0.127 119.646 119.914 -0.235 0.000 2.760 42 V HA 0.583 4.703 4.120 0.000 0.000 0.309 42 V C -1.076 174.907 176.094 -0.185 0.000 1.077 42 V CA -0.940 61.234 62.300 -0.210 0.000 0.910 42 V CB 1.470 33.254 31.823 -0.064 0.000 1.008 42 V HN 0.153 nan 8.190 nan 0.000 0.424 43 F N 3.116 123.171 119.950 0.175 0.000 2.411 43 F HA 0.704 5.231 4.527 0.000 0.000 0.355 43 F C 0.341 176.194 175.800 0.088 0.000 1.117 43 F CA -0.702 57.370 58.000 0.119 0.000 1.139 43 F CB 1.744 40.754 39.000 0.017 0.000 1.120 43 F HN 0.379 nan 8.300 nan 0.000 0.493 44 V N 5.497 125.550 119.914 0.232 0.000 2.384 44 V HA 0.376 4.497 4.120 0.000 0.000 0.287 44 V C 0.164 176.325 176.094 0.110 0.000 1.020 44 V CA -0.861 61.526 62.300 0.145 0.000 0.850 44 V CB 1.352 33.237 31.823 0.103 0.000 0.987 44 V HN 0.577 nan 8.190 nan 0.000 0.436 45 L N 2.538 123.813 121.223 0.088 0.000 2.439 45 L HA 0.389 4.729 4.340 0.000 0.000 0.259 45 L C 1.375 178.274 176.870 0.047 0.000 1.129 45 L CA -0.283 54.590 54.840 0.055 0.000 0.803 45 L CB 0.707 42.792 42.059 0.044 0.000 1.161 45 L HN 0.610 nan 8.230 nan 0.000 0.462 46 D N -0.030 120.390 120.400 0.034 0.000 2.277 46 D HA 0.013 4.653 4.640 0.000 0.000 0.208 46 D C 0.928 177.243 176.300 0.025 0.000 0.962 46 D CA 0.700 54.718 54.000 0.031 0.000 0.865 46 D CB 0.355 41.169 40.800 0.024 0.000 0.939 46 D HN 0.596 nan 8.370 nan 0.000 0.510 47 G N -0.661 108.152 108.800 0.022 0.000 2.582 47 G HA2 0.471 4.431 3.960 0.000 0.000 0.232 47 G HA3 0.471 4.431 3.960 0.000 0.000 0.232 47 G C -0.735 174.176 174.900 0.018 0.000 1.458 47 G CA -0.276 44.834 45.100 0.017 0.000 1.062 47 G HN 0.034 nan 8.290 nan 0.000 0.566 48 V N -0.480 119.443 119.914 0.014 0.000 2.735 48 V HA 0.405 4.525 4.120 0.000 0.000 0.310 48 V C -0.133 175.968 176.094 0.011 0.000 1.061 48 V CA -0.888 61.419 62.300 0.013 0.000 0.913 48 V CB 1.202 33.030 31.823 0.009 0.000 1.005 48 V HN 0.917 nan 8.190 nan 0.000 0.428 49 N N 2.053 120.760 118.700 0.012 0.000 2.725 49 N HA -0.205 4.535 4.740 0.000 0.000 0.251 49 N C -0.488 175.029 175.510 0.012 0.000 1.031 49 N CA 0.629 53.685 53.050 0.010 0.000 0.720 49 N CB -0.773 37.718 38.487 0.006 0.000 0.930 49 N HN 0.878 nan 8.380 nan 0.000 0.543 50 Q N 0.071 119.881 119.800 0.017 0.000 2.347 50 Q HA 0.557 4.898 4.340 0.000 0.000 0.271 50 Q C -0.563 175.453 176.000 0.026 0.000 1.064 50 Q CA -0.700 55.114 55.803 0.018 0.000 0.800 50 Q CB 2.301 31.048 28.738 0.015 0.000 1.304 50 Q HN 0.178 nan 8.270 nan 0.000 0.438 51 R N 1.099 121.614 120.500 0.024 0.000 2.807 51 R HA 0.551 4.891 4.340 0.000 0.000 0.276 51 R C -0.936 175.377 176.300 0.022 0.000 0.979 51 R CA -0.797 55.323 56.100 0.033 0.000 0.928 51 R CB 2.272 32.596 30.300 0.039 0.000 1.191 51 R HN 0.561 nan 8.270 nan 0.000 0.471 52 E N 0.481 120.694 120.200 0.021 0.000 2.272 52 E HA 0.307 4.657 4.350 0.000 0.000 0.269 52 E C -1.067 175.532 176.600 -0.002 0.000 0.877 52 E CA -0.596 55.804 56.400 0.001 0.000 0.755 52 E CB 2.590 32.280 29.700 -0.018 0.000 1.192 52 E HN 0.360 nan 8.360 nan 0.000 0.422 53 S N 1.601 117.295 115.700 -0.009 0.000 2.610 53 S HA 0.450 4.921 4.470 0.000 0.000 0.273 53 S C -0.002 174.571 174.600 -0.046 0.000 1.274 53 S CA -0.477 57.716 58.200 -0.012 0.000 1.023 53 S CB 0.465 63.664 63.200 -0.001 0.000 0.962 53 S HN 0.315 nan 8.310 nan 0.000 0.523 54 I N 3.035 123.571 120.570 -0.058 0.000 2.382 54 I HA 0.279 4.449 4.170 0.000 0.000 0.286 54 I C -1.883 174.194 176.117 -0.067 0.000 1.002 54 I CA -2.206 59.032 61.300 -0.103 0.000 1.135 54 I CB 1.938 39.829 38.000 -0.182 0.000 1.288 54 I HN 0.409 nan 8.210 nan 0.000 0.448 55 P HA -0.175 nan 4.420 nan 0.000 0.216 55 P C 1.204 178.487 177.300 -0.029 0.000 1.153 55 P CA 1.258 64.335 63.100 -0.039 0.000 0.858 55 P CB 0.170 31.845 31.700 -0.041 0.000 0.789 56 S N -2.886 112.789 115.700 -0.041 0.000 2.575 56 S HA 0.205 4.675 4.470 0.000 0.000 0.215 56 S C 0.838 175.443 174.600 0.008 0.000 0.966 56 S CA 0.007 58.196 58.200 -0.018 0.000 0.911 56 S CB -0.612 62.573 63.200 -0.025 0.000 0.780 56 S HN 0.024 nan 8.310 nan 0.000 0.514 57 M N 2.992 122.593 119.600 0.002 0.000 2.389 57 M HA 0.352 4.832 4.480 0.000 0.000 0.206 57 M C -2.987 173.399 176.300 0.143 0.000 0.976 57 M CA -1.846 53.503 55.300 0.082 0.000 0.648 57 M CB 1.660 34.206 32.600 -0.090 0.000 1.474 57 M HN -0.098 nan 8.290 nan 0.000 0.398 58 P HA 0.027 nan 4.420 nan 0.000 0.262 58 P C 0.992 178.416 177.300 0.206 0.000 1.182 58 P CA 1.343 64.514 63.100 0.118 0.000 0.761 58 P CB 0.750 32.484 31.700 0.057 0.000 0.795 59 G N 1.577 110.464 108.800 0.146 0.000 2.217 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 59 G C -0.015 174.973 174.900 0.148 0.000 0.990 59 G CA -0.013 45.188 45.100 0.170 0.000 0.627 59 G HN 0.549 nan 8.290 nan 0.000 0.522 60 V N 1.080 121.055 119.914 0.101 0.000 2.567 60 V HA 0.615 4.735 4.120 0.000 0.000 0.289 60 V C 0.231 176.371 176.094 0.077 0.000 1.049 60 V CA -0.360 61.971 62.300 0.052 0.000 0.969 60 V CB 1.636 33.415 31.823 -0.073 0.000 0.995 60 V HN 0.393 nan 8.190 nan 0.000 0.471 61 E N 3.173 123.451 120.200 0.129 0.000 2.222 61 E HA 0.504 4.854 4.350 0.000 0.000 0.267 61 E C -0.906 175.799 176.600 0.174 0.000 0.884 61 E CA -0.905 55.566 56.400 0.118 0.000 0.764 61 E CB 2.225 31.995 29.700 0.115 0.000 1.169 61 E HN 0.534 nan 8.360 nan 0.000 0.413 62 R N 2.245 122.814 120.500 0.116 0.000 2.389 62 R HA 0.374 4.714 4.340 0.000 0.000 0.295 62 R C -0.418 175.955 176.300 0.122 0.000 1.075 62 R CA -0.122 56.065 56.100 0.144 0.000 1.005 62 R CB 0.412 30.743 30.300 0.052 0.000 0.987 62 R HN 0.326 nan 8.270 nan 0.000 0.452 63 L N 1.908 123.217 121.223 0.144 0.000 2.362 63 L HA 0.323 4.663 4.340 0.000 0.000 0.275 63 L C 0.432 177.357 176.870 0.091 0.000 0.998 63 L CA -0.913 53.995 54.840 0.113 0.000 0.820 63 L CB 2.040 44.184 42.059 0.141 0.000 1.270 63 L HN 0.737 nan 8.230 nan 0.000 0.415 64 S N 1.708 117.446 115.700 0.063 0.000 2.580 64 S HA 0.247 4.717 4.470 0.000 0.000 0.266 64 S C 1.207 175.840 174.600 0.055 0.000 1.354 64 S CA -0.524 57.707 58.200 0.052 0.000 1.008 64 S CB 0.973 64.194 63.200 0.035 0.000 0.898 64 S HN 0.552 nan 8.310 nan 0.000 0.555 65 I N 1.455 122.055 120.570 0.050 0.000 2.208 65 I HA -0.216 3.954 4.170 0.000 0.000 0.245 65 I C 2.447 178.591 176.117 0.044 0.000 1.097 65 I CA 1.793 63.125 61.300 0.053 0.000 1.363 65 I CB -0.576 37.451 38.000 0.045 0.000 1.051 65 I HN 0.854 nan 8.210 nan 0.000 0.413 66 D N 0.526 120.943 120.400 0.030 0.000 2.144 66 D HA -0.243 4.397 4.640 0.000 0.000 0.199 66 D C 1.809 178.116 176.300 0.013 0.000 0.984 66 D CA 1.211 55.222 54.000 0.019 0.000 0.834 66 D CB -0.464 40.342 40.800 0.011 0.000 0.955 66 D HN 0.386 nan 8.370 nan 0.000 0.465 67 Q N 0.032 119.841 119.800 0.015 0.000 2.123 67 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 67 Q C 2.499 178.486 176.000 -0.023 0.000 0.966 67 Q CA 0.296 56.098 55.803 -0.002 0.000 0.845 67 Q CB -0.438 28.309 28.738 0.016 0.000 0.907 67 Q HN 0.340 nan 8.270 nan 0.000 0.439 68 L N 0.639 121.876 121.223 0.024 0.000 2.046 68 L HA -0.146 4.194 4.340 0.000 0.000 0.208 68 L C 2.070 178.930 176.870 -0.015 0.000 1.077 68 L CA 1.501 56.365 54.840 0.040 0.000 0.747 68 L CB -0.618 41.516 42.059 0.124 0.000 0.896 68 L HN 0.117 nan 8.230 nan 0.000 0.432 69 L N -1.030 120.224 121.223 0.052 0.000 2.083 69 L HA -0.226 4.114 4.340 0.000 0.000 0.209 69 L C 2.523 179.441 176.870 0.081 0.000 1.083 69 L CA 1.435 56.362 54.840 0.146 0.000 0.752 69 L CB -0.501 41.626 42.059 0.114 0.000 0.899 69 L HN 0.291 nan 8.230 nan 0.000 0.433 70 I N -0.524 120.028 120.570 -0.030 0.000 2.179 70 I HA -0.248 3.922 4.170 0.000 0.000 0.242 70 I C 2.616 178.586 176.117 -0.246 0.000 1.088 70 I CA 1.165 62.416 61.300 -0.082 0.000 1.357 70 I CB -0.280 37.676 38.000 -0.073 0.000 1.051 70 I HN 0.249 nan 8.210 nan 0.000 0.409 71 E N 0.872 120.811 120.200 -0.435 0.000 2.106 71 E HA -0.171 4.179 4.350 0.000 0.000 0.192 71 E C 2.297 178.047 176.600 -1.416 0.000 0.984 71 E CA 1.314 57.176 56.400 -0.898 0.000 0.806 71 E CB -0.284 28.802 29.700 -1.025 0.000 0.750 71 E HN 0.495 nan 8.360 nan 0.000 0.458 72 A N 1.320 123.510 122.820 -1.050 0.000 2.070 72 A HA -0.215 4.105 4.320 0.000 0.000 0.220 72 A C 2.052 179.173 177.584 -0.771 0.000 1.159 72 A CA 1.427 53.004 52.037 -0.767 0.000 0.656 72 A CB -0.430 18.293 19.000 -0.461 0.000 0.800 72 A HN 0.250 nan 8.150 nan 0.000 0.453 73 E N -0.493 119.422 120.200 -0.475 0.000 2.051 73 E HA -0.254 4.096 4.350 0.000 0.000 0.192 73 E C 1.973 178.450 176.600 -0.206 0.000 0.991 73 E CA 1.462 57.736 56.400 -0.210 0.000 0.799 73 E CB -0.057 29.647 29.700 0.006 0.000 0.748 73 E HN 0.639 nan 8.360 nan 0.000 0.449 74 E N -0.173 119.855 120.200 -0.286 0.000 2.152 74 E HA -0.157 4.193 4.350 0.000 0.000 0.192 74 E C 1.603 178.182 176.600 -0.036 0.000 0.983 74 E CA 1.225 57.529 56.400 -0.160 0.000 0.818 74 E CB -0.243 29.357 29.700 -0.167 0.000 0.758 74 E HN 0.361 nan 8.360 nan 0.000 0.467 75 W N 0.057 121.282 121.300 -0.126 0.000 2.381 75 W HA -0.041 4.619 4.660 0.000 0.000 0.301 75 W C 2.120 178.550 176.519 -0.147 0.000 1.205 75 W CA 0.592 57.858 57.345 -0.130 0.000 1.285 75 W CB -1.194 28.172 29.460 -0.157 0.000 1.133 75 W HN 0.015 nan 8.180 nan 0.000 0.521 76 V N 1.092 120.995 119.914 -0.019 0.000 2.343 76 V HA -0.255 3.865 4.120 0.000 0.000 0.247 76 V C 2.585 178.679 176.094 0.000 0.000 1.051 76 V CA 2.312 64.576 62.300 -0.061 0.000 1.036 76 V CB -1.545 30.168 31.823 -0.184 0.000 0.654 76 V HN 0.119 nan 8.190 nan 0.000 0.451 77 A N -0.413 122.406 122.820 -0.001 0.000 1.978 77 A HA -0.146 4.174 4.320 0.000 0.000 0.220 77 A C 2.141 179.745 177.584 0.033 0.000 1.170 77 A CA 1.657 53.706 52.037 0.020 0.000 0.636 77 A CB -0.514 18.494 19.000 0.014 0.000 0.810 77 A HN 0.534 nan 8.150 nan 0.000 0.448 78 L N -1.600 119.653 121.223 0.050 0.000 2.478 78 L HA 0.134 4.474 4.340 0.000 0.000 0.223 78 L C 1.741 178.637 176.870 0.043 0.000 1.140 78 L CA 0.638 55.513 54.840 0.057 0.000 0.842 78 L CB -0.168 41.946 42.059 0.091 0.000 0.953 78 L HN 0.600 nan 8.230 nan 0.000 0.452 79 G N 0.486 109.307 108.800 0.036 0.000 2.141 79 G HA2 -0.265 3.695 3.960 0.000 0.000 0.231 79 G HA3 -0.265 3.695 3.960 0.000 0.000 0.231 79 G C 0.250 175.157 174.900 0.012 0.000 0.984 79 G CA -0.387 44.726 45.100 0.023 0.000 0.660 79 G HN 0.245 nan 8.290 nan 0.000 0.525 80 I N 2.043 122.621 120.570 0.012 0.000 2.662 80 I HA 0.088 4.258 4.170 0.000 0.000 0.285 80 I C 0.060 176.158 176.117 -0.032 0.000 1.161 80 I CA -1.250 60.035 61.300 -0.025 0.000 1.415 80 I CB 0.988 38.951 38.000 -0.061 0.000 1.385 80 I HN -0.006 nan 8.210 nan 0.000 0.552 81 P HA 0.002 nan 4.420 nan 0.000 0.222 81 P C 0.052 177.324 177.300 -0.046 0.000 1.153 81 P CA 0.811 63.895 63.100 -0.027 0.000 0.798 81 P CB 0.445 32.136 31.700 -0.014 0.000 0.796 82 A N -0.869 121.901 122.820 -0.084 0.000 2.594 82 A HA 0.666 4.987 4.320 0.000 0.000 0.295 82 A C -1.374 176.107 177.584 -0.172 0.000 1.071 82 A CA -0.664 51.307 52.037 -0.110 0.000 0.685 82 A CB 0.708 19.638 19.000 -0.116 0.000 1.285 82 A HN -0.036 nan 8.150 nan 0.000 0.405 83 L N 0.666 121.787 121.223 -0.170 0.000 2.334 83 L HA 0.815 5.155 4.340 0.000 0.000 0.273 83 L C 0.327 177.063 176.870 -0.224 0.000 1.013 83 L CA -0.885 53.819 54.840 -0.228 0.000 0.816 83 L CB 2.066 44.023 42.059 -0.170 0.000 1.278 83 L HN 0.859 nan 8.230 nan 0.000 0.431 84 A N 3.538 126.205 122.820 -0.255 0.000 2.273 84 A HA 0.699 5.019 4.320 0.000 0.000 0.315 84 A C -0.639 176.732 177.584 -0.356 0.000 1.256 84 A CA -0.470 51.398 52.037 -0.282 0.000 0.851 84 A CB 0.503 19.394 19.000 -0.181 0.000 1.172 84 A HN 0.634 nan 8.150 nan 0.000 0.508 85 L N 2.144 123.089 121.223 -0.463 0.000 2.292 85 L HA 0.502 4.842 4.340 0.000 0.000 0.284 85 L C -1.154 175.316 176.870 -0.666 0.000 1.065 85 L CA -0.122 54.491 54.840 -0.379 0.000 0.806 85 L CB 0.757 42.673 42.059 -0.239 0.000 1.175 85 L HN 0.650 nan 8.230 nan 0.000 0.431 86 F N 3.924 123.863 119.950 -0.019 0.000 2.513 86 F HA 0.366 4.893 4.527 0.000 0.000 0.358 86 F C -2.056 173.800 175.800 0.093 0.000 1.118 86 F CA -2.235 55.812 58.000 0.077 0.000 1.037 86 F CB 1.325 40.417 39.000 0.153 0.000 1.276 86 F HN 0.262 nan 8.300 nan 0.000 0.446 87 P HA 0.097 nan 4.420 nan 0.000 0.271 87 P C -0.480 176.861 177.300 0.069 0.000 1.218 87 P CA -0.107 63.063 63.100 0.117 0.000 0.780 87 P CB 1.888 33.660 31.700 0.119 0.000 0.901 88 V N 3.628 123.572 119.914 0.050 0.000 2.270 88 V HA 0.113 4.233 4.120 0.000 0.000 0.263 88 V C 0.704 176.775 176.094 -0.038 0.000 1.066 88 V CA -0.122 62.165 62.300 -0.023 0.000 0.857 88 V CB -0.006 31.806 31.823 -0.018 0.000 1.099 88 V HN 0.526 nan 8.190 nan 0.000 0.476 89 T N 7.842 122.341 114.554 -0.091 0.000 2.834 89 T HA 0.212 4.562 4.350 0.000 0.000 0.298 89 T C -2.283 172.394 174.700 -0.039 0.000 0.966 89 T CA -0.711 61.355 62.100 -0.055 0.000 1.141 89 T CB 0.846 69.633 68.868 -0.136 0.000 0.905 89 T HN 0.372 nan 8.240 nan 0.000 0.535 90 P HA 0.028 nan 4.420 nan 0.000 0.265 90 P C 1.116 178.407 177.300 -0.015 0.000 1.193 90 P CA -0.160 62.934 63.100 -0.010 0.000 0.765 90 P CB 0.517 32.220 31.700 0.004 0.000 0.823 91 V N 3.178 123.077 119.914 -0.025 0.000 2.568 91 V HA -0.245 3.875 4.120 0.000 0.000 0.253 91 V C 1.255 177.339 176.094 -0.017 0.000 1.072 91 V CA 2.240 64.523 62.300 -0.029 0.000 1.084 91 V CB -0.864 30.941 31.823 -0.029 0.000 0.676 91 V HN 0.570 nan 8.190 nan 0.000 0.469 92 E N -0.578 119.616 120.200 -0.009 0.000 2.437 92 E HA 0.050 4.401 4.350 0.000 0.000 0.189 92 E C 1.388 177.989 176.600 0.001 0.000 1.054 92 E CA 0.247 56.644 56.400 -0.005 0.000 0.874 92 E CB -0.254 29.444 29.700 -0.004 0.000 1.011 92 E HN 0.536 nan 8.360 nan 0.000 0.474 93 K N 0.720 121.127 120.400 0.011 0.000 2.397 93 K HA 0.182 4.502 4.320 0.000 0.000 0.202 93 K C -0.091 176.536 176.600 0.045 0.000 1.022 93 K CA -0.079 56.224 56.287 0.027 0.000 1.141 93 K CB 0.429 32.959 32.500 0.050 0.000 0.857 93 K HN -0.001 nan 8.250 nan 0.000 0.514 94 K N 1.194 121.605 120.400 0.018 0.000 2.118 94 K HA 0.284 4.604 4.320 0.000 0.000 0.267 94 K C -0.070 176.524 176.600 -0.011 0.000 0.991 94 K CA -0.379 55.912 56.287 0.007 0.000 0.916 94 K CB 1.651 34.130 32.500 -0.034 0.000 1.041 94 K HN 0.017 nan 8.250 nan 0.000 0.455 95 S N 0.672 116.359 115.700 -0.021 0.000 2.643 95 S HA 0.288 4.758 4.470 0.000 0.000 0.270 95 S C 0.528 175.112 174.600 -0.028 0.000 1.166 95 S CA -0.961 57.227 58.200 -0.019 0.000 0.815 95 S CB 0.466 63.657 63.200 -0.015 0.000 1.139 95 S HN 0.498 nan 8.310 nan 0.000 0.472 96 L N 0.826 122.057 121.223 0.012 0.000 2.141 96 L HA 0.010 4.350 4.340 0.000 0.000 0.209 96 L C 1.859 178.764 176.870 0.058 0.000 1.094 96 L CA 1.769 56.645 54.840 0.060 0.000 0.763 96 L CB -0.594 41.518 42.059 0.090 0.000 0.908 96 L HN 0.904 nan 8.230 nan 0.000 0.437 97 D N -0.179 120.242 120.400 0.035 0.000 2.339 97 D HA 0.023 4.663 4.640 0.000 0.000 0.217 97 D C 1.195 177.512 176.300 0.029 0.000 1.050 97 D CA 0.621 54.646 54.000 0.042 0.000 0.856 97 D CB 0.110 40.938 40.800 0.047 0.000 0.922 97 D HN 0.109 nan 8.370 nan 0.000 0.518 98 A N -0.386 122.434 122.820 0.001 0.000 2.826 98 A HA -0.188 4.132 4.320 0.000 0.000 0.274 98 A C 1.901 179.363 177.584 -0.203 0.000 1.443 98 A CA 1.238 53.267 52.037 -0.013 0.000 0.833 98 A CB -2.229 16.804 19.000 0.055 0.000 1.023 98 A HN 0.839 nan 8.150 nan 0.000 0.600 99 A N -0.704 121.957 122.820 -0.265 0.000 2.024 99 A HA -0.037 4.283 4.320 0.000 0.000 0.220 99 A C 1.688 178.693 177.584 -0.966 0.000 1.164 99 A CA 2.198 53.826 52.037 -0.682 0.000 0.643 99 A CB -0.318 18.474 19.000 -0.346 0.000 0.806 99 A HN 1.057 nan 8.150 nan 0.000 0.451 100 E N 0.370 120.239 120.200 -0.551 0.000 2.267 100 E HA -0.080 4.270 4.350 0.000 0.000 0.197 100 E C 1.858 177.884 176.600 -0.957 0.000 0.998 100 E CA 1.201 57.288 56.400 -0.520 0.000 0.830 100 E CB -0.457 29.165 29.700 -0.130 0.000 0.751 100 E HN 0.526 nan 8.360 nan 0.000 0.491 101 A N 0.081 122.115 122.820 -1.309 0.000 1.940 101 A HA -0.195 4.125 4.320 0.000 0.000 0.219 101 A C 1.648 178.858 177.584 -0.623 0.000 1.176 101 A CA 1.744 52.966 52.037 -1.359 0.000 0.631 101 A CB -0.824 17.743 19.000 -0.721 0.000 0.814 101 A HN 0.591 nan 8.150 nan 0.000 0.446 102 Y N -2.078 117.995 120.300 -0.379 0.000 2.636 102 Y HA 0.421 4.972 4.550 0.000 0.000 0.260 102 Y C 0.234 176.035 175.900 -0.166 0.000 1.177 102 Y CA -1.375 56.576 58.100 -0.248 0.000 1.209 102 Y CB -0.919 37.420 38.460 -0.201 0.000 1.166 102 Y HN 0.158 nan 8.280 nan 0.000 0.531 103 N N 4.224 122.762 118.700 -0.269 0.000 2.452 103 N HA 0.046 4.786 4.740 0.000 0.000 0.266 103 N C -1.769 173.716 175.510 -0.041 0.000 1.209 103 N CA -2.041 50.926 53.050 -0.138 0.000 0.929 103 N CB 1.233 39.614 38.487 -0.176 0.000 1.063 103 N HN 0.078 nan 8.380 nan 0.000 0.472 104 P HA -0.071 nan 4.420 nan 0.000 0.225 104 P C -0.256 177.052 177.300 0.013 0.000 1.148 104 P CA 1.245 64.356 63.100 0.018 0.000 0.779 104 P CB 0.303 32.017 31.700 0.023 0.000 0.780 105 E N -0.301 119.900 120.200 0.002 0.000 2.609 105 E HA 0.262 4.612 4.350 0.000 0.000 0.208 105 E C 0.850 177.454 176.600 0.007 0.000 1.013 105 E CA -0.484 55.919 56.400 0.006 0.000 1.093 105 E CB 0.226 29.928 29.700 0.004 0.000 1.129 105 E HN 0.120 nan 8.360 nan 0.000 0.450 106 G N 0.525 109.328 108.800 0.005 0.000 2.572 106 G HA2 0.112 4.072 3.960 0.000 0.000 0.261 106 G HA3 0.112 4.072 3.960 0.000 0.000 0.261 106 G C 0.969 175.905 174.900 0.061 0.000 1.197 106 G CA -0.486 44.632 45.100 0.030 0.000 0.870 106 G HN 0.121 nan 8.290 nan 0.000 0.548 107 I N 1.177 121.804 120.570 0.095 0.000 2.163 107 I HA -0.293 3.877 4.170 0.000 0.000 0.243 107 I C 3.124 179.279 176.117 0.063 0.000 1.085 107 I CA 1.779 63.127 61.300 0.080 0.000 1.347 107 I CB -0.205 37.850 38.000 0.092 0.000 1.044 107 I HN 0.545 nan 8.210 nan 0.000 0.408 108 A N 0.059 122.928 122.820 0.082 0.000 1.908 108 A HA -0.280 4.040 4.320 0.000 0.000 0.218 108 A C 2.197 179.763 177.584 -0.031 0.000 1.181 108 A CA 1.820 53.857 52.037 0.000 0.000 0.627 108 A CB -0.588 18.403 19.000 -0.016 0.000 0.818 108 A HN 0.410 nan 8.150 nan 0.000 0.445 109 Q N -0.390 119.427 119.800 0.028 0.000 2.046 109 Q HA -0.077 4.264 4.340 0.000 0.000 0.200 109 Q C 2.288 178.299 176.000 0.018 0.000 0.975 109 Q CA 1.697 57.521 55.803 0.034 0.000 0.836 109 Q CB -0.239 28.537 28.738 0.063 0.000 0.896 109 Q HN 0.654 nan 8.270 nan 0.000 0.428 110 R N -0.016 120.498 120.500 0.023 0.000 2.081 110 R HA -0.043 4.298 4.340 0.000 0.000 0.235 110 R C 2.240 178.551 176.300 0.019 0.000 1.131 110 R CA 1.232 57.344 56.100 0.020 0.000 0.960 110 R CB -0.514 29.800 30.300 0.024 0.000 0.856 110 R HN 0.255 nan 8.270 nan 0.000 0.436 111 A N 0.638 123.469 122.820 0.019 0.000 1.902 111 A HA -0.136 4.184 4.320 0.000 0.000 0.217 111 A C 2.203 179.797 177.584 0.016 0.000 1.181 111 A CA 1.826 53.878 52.037 0.024 0.000 0.623 111 A CB -0.764 18.250 19.000 0.023 0.000 0.818 111 A HN 0.258 nan 8.150 nan 0.000 0.443 112 T N -0.195 114.352 114.554 -0.013 0.000 2.652 112 T HA -0.163 4.187 4.350 0.000 0.000 0.267 112 T C 2.070 176.772 174.700 0.004 0.000 1.039 112 T CA 1.629 63.716 62.100 -0.021 0.000 1.153 112 T CB -0.264 68.568 68.868 -0.059 0.000 0.863 112 T HN 0.507 nan 8.240 nan 0.000 0.428 113 R N 0.853 121.356 120.500 0.006 0.000 2.105 113 R HA -0.006 4.334 4.340 0.000 0.000 0.239 113 R C 2.791 179.097 176.300 0.010 0.000 1.135 113 R CA 1.298 57.403 56.100 0.009 0.000 0.967 113 R CB -0.477 29.828 30.300 0.008 0.000 0.861 113 R HN 0.374 nan 8.270 nan 0.000 0.442 114 A N 1.064 123.894 122.820 0.016 0.000 1.898 114 A HA -0.106 4.214 4.320 0.000 0.000 0.216 114 A C 2.163 179.765 177.584 0.030 0.000 1.181 114 A CA 1.087 53.133 52.037 0.015 0.000 0.620 114 A CB -0.404 18.612 19.000 0.026 0.000 0.819 114 A HN 0.164 nan 8.150 nan 0.000 0.442 115 L N -1.102 120.167 121.223 0.076 0.000 2.109 115 L HA -0.104 4.236 4.340 0.000 0.000 0.207 115 L C 2.776 179.721 176.870 0.125 0.000 1.086 115 L CA 0.716 55.652 54.840 0.161 0.000 0.760 115 L CB -0.372 41.789 42.059 0.171 0.000 0.910 115 L HN 0.228 nan 8.230 nan 0.000 0.437 116 R N 0.073 120.610 120.500 0.062 0.000 2.096 116 R HA -0.188 4.153 4.340 0.000 0.000 0.235 116 R C 2.011 178.320 176.300 0.015 0.000 1.127 116 R CA 1.284 57.410 56.100 0.043 0.000 0.968 116 R CB -0.499 29.815 30.300 0.022 0.000 0.861 116 R HN 0.506 nan 8.270 nan 0.000 0.440 117 E N 0.209 120.401 120.200 -0.013 0.000 2.046 117 E HA -0.151 4.199 4.350 0.000 0.000 0.190 117 E C 2.048 178.578 176.600 -0.118 0.000 0.982 117 E CA 0.649 57.019 56.400 -0.050 0.000 0.800 117 E CB 0.144 29.814 29.700 -0.049 0.000 0.756 117 E HN -0.062 nan 8.360 nan 0.000 0.449 118 R N -0.155 120.226 120.500 -0.199 0.000 2.062 118 R HA -0.007 4.333 4.340 0.000 0.000 0.229 118 R C 0.164 176.066 176.300 -0.664 0.000 1.128 118 R CA 0.969 56.764 56.100 -0.508 0.000 0.960 118 R CB -0.201 29.668 30.300 -0.718 0.000 0.855 118 R HN 0.106 nan 8.270 nan 0.000 0.432 119 F N 0.384 120.338 119.950 0.006 0.000 2.449 119 F HA 0.367 4.894 4.527 0.000 0.000 0.344 119 F C -1.648 174.158 175.800 0.010 0.000 1.180 119 F CA -2.444 55.563 58.000 0.012 0.000 1.209 119 F CB 1.645 40.659 39.000 0.024 0.000 1.440 119 F HN -0.049 nan 8.300 nan 0.000 0.526 120 P HA -0.150 nan 4.420 nan 0.000 0.219 120 P C 1.234 178.580 177.300 0.077 0.000 1.146 120 P CA 1.335 64.477 63.100 0.070 0.000 0.808 120 P CB 0.385 32.105 31.700 0.035 0.000 0.779 121 E N -1.139 119.119 120.200 0.096 0.000 2.478 121 E HA 0.048 4.398 4.350 0.000 0.000 0.194 121 E C 0.589 177.227 176.600 0.064 0.000 1.045 121 E CA -0.109 56.333 56.400 0.070 0.000 0.868 121 E CB -0.267 29.473 29.700 0.065 0.000 0.885 121 E HN 0.217 nan 8.360 nan 0.000 0.505 122 L N 1.269 122.547 121.223 0.092 0.000 2.319 122 L HA 0.325 4.665 4.340 0.000 0.000 0.280 122 L C 0.455 177.341 176.870 0.028 0.000 1.099 122 L CA -0.131 54.742 54.840 0.055 0.000 0.828 122 L CB 1.127 43.228 42.059 0.070 0.000 1.150 122 L HN -0.068 nan 8.230 nan 0.000 0.442 123 G N 6.296 115.091 108.800 -0.008 0.000 2.378 123 G HA2 0.440 4.400 3.960 0.000 0.000 0.255 123 G HA3 0.440 4.400 3.960 0.000 0.000 0.255 123 G C -0.498 174.370 174.900 -0.054 0.000 1.270 123 G CA -0.484 44.595 45.100 -0.035 0.000 0.876 123 G HN 0.510 nan 8.290 nan 0.000 0.521 124 I N 3.142 123.676 120.570 -0.060 0.000 2.382 124 I HA 0.331 4.501 4.170 0.000 0.000 0.286 124 I C -0.063 175.980 176.117 -0.123 0.000 1.002 124 I CA -1.021 60.228 61.300 -0.085 0.000 1.135 124 I CB 1.433 39.397 38.000 -0.061 0.000 1.288 124 I HN 0.312 nan 8.210 nan 0.000 0.448 125 I N 6.095 126.566 120.570 -0.165 0.000 2.328 125 I HA 0.224 4.395 4.170 0.000 0.000 0.287 125 I C 0.669 176.643 176.117 -0.237 0.000 1.012 125 I CA -0.396 60.794 61.300 -0.184 0.000 1.195 125 I CB 1.616 39.496 38.000 -0.201 0.000 1.350 125 I HN 0.577 nan 8.210 nan 0.000 0.464 126 T N 0.517 114.932 114.554 -0.233 0.000 2.918 126 T HA 0.305 4.655 4.350 0.000 0.000 0.283 126 T C -0.424 174.147 174.700 -0.214 0.000 1.001 126 T CA -0.803 61.087 62.100 -0.350 0.000 1.041 126 T CB 1.944 70.421 68.868 -0.652 0.000 1.028 126 T HN 0.411 nan 8.240 nan 0.000 0.511 127 D N 0.898 121.156 120.400 -0.236 0.000 2.317 127 D HA 0.360 5.001 4.640 0.000 0.000 0.234 127 D C -0.833 175.563 176.300 0.160 0.000 1.112 127 D CA -0.508 53.449 54.000 -0.071 0.000 0.840 127 D CB 0.853 41.548 40.800 -0.175 0.000 1.078 127 D HN 0.389 nan 8.370 nan 0.000 0.486 128 V N 3.419 123.413 119.914 0.134 0.000 2.318 128 V HA 0.770 4.890 4.120 0.000 0.000 0.271 128 V C 0.105 176.236 176.094 0.061 0.000 1.030 128 V CA -0.182 62.193 62.300 0.126 0.000 0.844 128 V CB 0.074 31.937 31.823 0.067 0.000 1.015 128 V HN 0.785 nan 8.190 nan 0.000 0.460 129 A N 4.452 127.344 122.820 0.120 0.000 2.590 129 A HA 0.670 4.991 4.320 0.000 0.000 0.296 129 A C -0.315 177.393 177.584 0.206 0.000 1.050 129 A CA -0.517 51.575 52.037 0.093 0.000 0.697 129 A CB 1.090 20.126 19.000 0.060 0.000 1.277 129 A HN 0.572 nan 8.150 nan 0.000 0.411 130 L N 0.802 122.110 121.223 0.141 0.000 2.590 130 L HA 0.106 4.446 4.340 0.000 0.000 0.227 130 L C 1.826 178.785 176.870 0.149 0.000 1.099 130 L CA 0.744 55.715 54.840 0.219 0.000 0.872 130 L CB -0.162 41.961 42.059 0.106 0.000 1.088 130 L HN 0.951 nan 8.230 nan 0.000 0.479 131 D N 0.720 121.150 120.400 0.051 0.000 2.263 131 D HA -0.140 4.501 4.640 0.000 0.000 0.208 131 D C -0.940 175.280 176.300 -0.133 0.000 0.971 131 D CA 0.726 54.718 54.000 -0.013 0.000 0.867 131 D CB -1.265 39.551 40.800 0.027 0.000 0.929 131 D HN 0.251 nan 8.370 nan 0.000 0.492 132 P HA 0.052 nan 4.420 nan 0.000 0.237 132 P C 0.457 177.241 177.300 -0.860 0.000 1.178 132 P CA 0.639 63.333 63.100 -0.676 0.000 0.766 132 P CB -0.225 30.836 31.700 -1.066 0.000 0.876 133 F N -1.902 118.019 119.950 -0.049 0.000 2.784 133 F HA 0.159 4.686 4.527 0.000 0.000 0.323 133 F C 1.137 176.858 175.800 -0.132 0.000 1.085 133 F CA -0.183 57.768 58.000 -0.082 0.000 1.196 133 F CB -0.792 38.160 39.000 -0.080 0.000 1.053 133 F HN -0.266 nan 8.300 nan 0.000 0.578 134 T N -2.541 111.964 114.554 -0.081 0.000 2.882 134 T HA 0.219 4.569 4.350 0.000 0.000 0.287 134 T C 1.206 175.688 174.700 -0.364 0.000 0.992 134 T CA -0.243 61.673 62.100 -0.307 0.000 1.076 134 T CB 1.703 70.221 68.868 -0.583 0.000 0.961 134 T HN 0.022 nan 8.240 nan 0.000 0.490 135 T N 1.361 115.706 114.554 -0.347 0.000 2.759 135 T HA -0.166 4.185 4.350 0.000 0.000 0.269 135 T C 1.692 176.315 174.700 -0.128 0.000 1.042 135 T CA 1.808 63.811 62.100 -0.162 0.000 1.140 135 T CB -0.505 68.335 68.868 -0.047 0.000 0.864 135 T HN 0.915 nan 8.240 nan 0.000 0.455 136 H N -0.370 118.706 119.070 0.010 0.000 2.486 136 H HA 0.352 4.908 4.556 0.000 0.000 0.287 136 H C 1.998 177.333 175.328 0.011 0.000 1.010 136 H CA 0.789 56.844 56.048 0.011 0.000 1.324 136 H CB -0.123 29.649 29.762 0.017 0.000 1.446 136 H HN 0.484 nan 8.280 nan 0.000 0.537 137 G N 0.962 109.733 108.800 -0.049 0.000 2.159 137 G HA2 -0.223 3.737 3.960 0.000 0.000 0.227 137 G HA3 -0.223 3.737 3.960 0.000 0.000 0.227 137 G C 0.090 175.075 174.900 0.141 0.000 0.986 137 G CA -0.061 45.054 45.100 0.024 0.000 0.651 137 G HN 0.358 nan 8.290 nan 0.000 0.523 138 Q N 0.160 120.175 119.800 0.359 0.000 2.312 138 Q HA 0.338 4.678 4.340 0.000 0.000 0.236 138 Q C -0.229 175.858 176.000 0.144 0.000 0.965 138 Q CA -0.120 55.844 55.803 0.269 0.000 0.894 138 Q CB 0.596 29.472 28.738 0.230 0.000 1.225 138 Q HN 0.320 nan 8.270 nan 0.000 0.478 139 D N 0.389 120.816 120.400 0.046 0.000 3.085 139 D HA 0.386 5.026 4.640 0.000 0.000 0.243 139 D C -0.006 176.166 176.300 -0.213 0.000 1.232 139 D CA 0.263 54.211 54.000 -0.087 0.000 0.913 139 D CB -0.085 40.651 40.800 -0.106 0.000 1.108 139 D HN 0.618 nan 8.370 nan 0.000 0.468 140 G N -0.320 108.435 108.800 -0.076 0.000 2.343 140 G HA2 0.090 4.050 3.960 0.000 0.000 0.289 140 G HA3 0.090 4.050 3.960 0.000 0.000 0.289 140 G C -1.474 173.442 174.900 0.026 0.000 1.295 140 G CA -1.009 44.044 45.100 -0.078 0.000 0.869 140 G HN 0.008 nan 8.290 nan 0.000 0.522 141 I N 1.384 121.951 120.570 -0.005 0.000 2.416 141 I HA 0.315 4.485 4.170 0.000 0.000 0.288 141 I C 0.657 176.764 176.117 -0.018 0.000 1.051 141 I CA -0.226 61.093 61.300 0.033 0.000 1.375 141 I CB 0.484 38.498 38.000 0.023 0.000 1.407 141 I HN 0.305 nan 8.210 nan 0.000 0.516 142 L N 5.727 126.943 121.223 -0.012 0.000 2.350 142 L HA 0.230 4.570 4.340 0.000 0.000 0.275 142 L C 0.505 177.372 176.870 -0.005 0.000 1.099 142 L CA -0.879 53.922 54.840 -0.065 0.000 0.808 142 L CB 0.912 42.867 42.059 -0.173 0.000 1.149 142 L HN 0.591 nan 8.230 nan 0.000 0.442 143 D N 0.382 120.801 120.400 0.032 0.000 2.414 143 D HA -0.018 4.622 4.640 0.000 0.000 0.251 143 D C 0.437 176.758 176.300 0.036 0.000 1.252 143 D CA -0.465 53.567 54.000 0.054 0.000 0.999 143 D CB 0.578 41.438 40.800 0.100 0.000 1.093 143 D HN 0.377 nan 8.370 nan 0.000 0.515 144 D N -0.936 119.484 120.400 0.034 0.000 2.263 144 D HA -0.108 4.532 4.640 0.000 0.000 0.208 144 D C 0.488 176.801 176.300 0.023 0.000 0.971 144 D CA 0.906 54.920 54.000 0.023 0.000 0.867 144 D CB -0.074 40.738 40.800 0.019 0.000 0.929 144 D HN 0.428 nan 8.370 nan 0.000 0.492 145 D N -0.772 119.650 120.400 0.037 0.000 2.349 145 D HA 0.148 4.789 4.640 0.000 0.000 0.214 145 D C 1.438 177.770 176.300 0.052 0.000 1.063 145 D CA 0.381 54.405 54.000 0.039 0.000 0.847 145 D CB 0.824 41.645 40.800 0.036 0.000 0.933 145 D HN 0.229 nan 8.370 nan 0.000 0.513 146 G N 1.248 110.073 108.800 0.041 0.000 2.141 146 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 146 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 146 G C 0.007 174.946 174.900 0.064 0.000 0.982 146 G CA -0.057 45.050 45.100 0.011 0.000 0.662 146 G HN 0.406 nan 8.290 nan 0.000 0.527 147 Y N 1.071 121.361 120.300 -0.018 0.000 2.304 147 Y HA 0.511 5.061 4.550 0.000 0.000 0.328 147 Y C 0.650 176.543 175.900 -0.012 0.000 1.123 147 Y CA -0.730 57.374 58.100 0.006 0.000 1.218 147 Y CB 1.325 39.792 38.460 0.013 0.000 1.207 147 Y HN 0.166 nan 8.280 nan 0.000 0.495 148 V N 8.505 128.030 119.914 -0.649 0.000 2.397 148 V HA 0.019 4.139 4.120 0.000 0.000 0.262 148 V C 0.200 175.901 176.094 -0.655 0.000 1.047 148 V CA -0.290 61.672 62.300 -0.563 0.000 1.003 148 V CB -0.430 31.040 31.823 -0.588 0.000 1.037 148 V HN 0.612 nan 8.190 nan 0.000 0.480 149 L N 4.634 125.700 121.223 -0.261 0.000 2.462 149 L HA 0.120 4.460 4.340 0.000 0.000 0.272 149 L C 1.541 178.347 176.870 -0.106 0.000 1.166 149 L CA 0.183 54.974 54.840 -0.080 0.000 0.880 149 L CB 0.047 42.109 42.059 0.005 0.000 1.142 149 L HN 0.617 nan 8.230 nan 0.000 0.473 150 N N 1.572 120.248 118.700 -0.040 0.000 2.051 150 N HA -0.178 4.562 4.740 0.000 0.000 0.192 150 N C 1.181 176.669 175.510 -0.036 0.000 1.049 150 N CA 1.685 54.705 53.050 -0.049 0.000 0.845 150 N CB 0.217 38.711 38.487 0.012 0.000 1.031 150 N HN 0.636 nan 8.380 nan 0.000 0.425 151 D N -0.538 119.858 120.400 -0.007 0.000 2.149 151 D HA -0.098 4.543 4.640 0.000 0.000 0.201 151 D C 1.950 178.240 176.300 -0.017 0.000 0.972 151 D CA 1.133 55.127 54.000 -0.010 0.000 0.835 151 D CB -0.406 40.395 40.800 0.002 0.000 0.966 151 D HN 0.355 nan 8.370 nan 0.000 0.476 152 V N -1.514 118.392 119.914 -0.013 0.000 2.970 152 V HA -0.030 4.090 4.120 0.000 0.000 0.260 152 V C 2.006 178.088 176.094 -0.021 0.000 1.100 152 V CA 1.146 63.438 62.300 -0.013 0.000 1.122 152 V CB -0.273 31.549 31.823 -0.002 0.000 0.721 152 V HN -0.069 nan 8.190 nan 0.000 0.483 153 S N 0.791 116.469 115.700 -0.038 0.000 2.377 153 S HA 0.123 4.593 4.470 0.000 0.000 0.223 153 S C 1.829 176.404 174.600 -0.043 0.000 1.030 153 S CA 1.596 59.768 58.200 -0.047 0.000 0.970 153 S CB -0.354 62.789 63.200 -0.094 0.000 0.830 153 S HN 0.607 nan 8.310 nan 0.000 0.473 154 I N 2.158 122.701 120.570 -0.046 0.000 2.194 154 I HA -0.251 3.919 4.170 0.000 0.000 0.246 154 I C 1.972 178.063 176.117 -0.043 0.000 1.093 154 I CA 1.196 62.471 61.300 -0.041 0.000 1.355 154 I CB -0.487 37.492 38.000 -0.035 0.000 1.046 154 I HN 0.194 nan 8.210 nan 0.000 0.413 155 D N 0.472 120.846 120.400 -0.042 0.000 2.123 155 D HA -0.145 4.495 4.640 0.000 0.000 0.196 155 D C 2.318 178.574 176.300 -0.074 0.000 0.992 155 D CA 1.296 55.262 54.000 -0.057 0.000 0.833 155 D CB -0.297 40.473 40.800 -0.051 0.000 0.954 155 D HN 0.211 nan 8.370 nan 0.000 0.455 156 V N 0.992 120.882 119.914 -0.039 0.000 2.379 156 V HA -0.174 3.946 4.120 0.000 0.000 0.245 156 V C 2.677 178.763 176.094 -0.014 0.000 1.044 156 V CA 0.919 63.217 62.300 -0.003 0.000 1.036 156 V CB -0.520 31.344 31.823 0.069 0.000 0.664 156 V HN 0.160 nan 8.190 nan 0.000 0.453 157 L N -0.249 120.958 121.223 -0.028 0.000 2.079 157 L HA -0.159 4.181 4.340 0.000 0.000 0.210 157 L C 2.486 179.310 176.870 -0.076 0.000 1.081 157 L CA 1.057 55.872 54.840 -0.043 0.000 0.752 157 L CB -0.705 41.332 42.059 -0.037 0.000 0.896 157 L HN 0.194 nan 8.230 nan 0.000 0.433 158 V N -0.170 119.698 119.914 -0.078 0.000 2.295 158 V HA -0.267 3.853 4.120 0.000 0.000 0.246 158 V C 2.624 178.642 176.094 -0.125 0.000 1.049 158 V CA 1.744 63.990 62.300 -0.089 0.000 1.024 158 V CB -0.562 31.215 31.823 -0.076 0.000 0.648 158 V HN 0.417 nan 8.190 nan 0.000 0.447 159 R N -0.320 120.081 120.500 -0.164 0.000 2.081 159 R HA -0.231 4.109 4.340 0.000 0.000 0.235 159 R C 2.408 178.612 176.300 -0.161 0.000 1.131 159 R CA 1.841 57.800 56.100 -0.235 0.000 0.960 159 R CB -0.393 29.588 30.300 -0.531 0.000 0.856 159 R HN 0.616 nan 8.270 nan 0.000 0.436 160 Q N 0.662 120.383 119.800 -0.131 0.000 2.050 160 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 160 Q C 2.115 177.792 176.000 -0.539 0.000 0.980 160 Q CA 1.754 57.390 55.803 -0.278 0.000 0.840 160 Q CB -0.127 28.468 28.738 -0.238 0.000 0.898 160 Q HN 0.369 nan 8.270 nan 0.000 0.424 161 A N 0.912 123.526 122.820 -0.343 0.000 1.908 161 A HA -0.187 4.133 4.320 0.000 0.000 0.218 161 A C 2.095 179.548 177.584 -0.217 0.000 1.181 161 A CA 1.445 53.325 52.037 -0.262 0.000 0.627 161 A CB -0.824 18.104 19.000 -0.119 0.000 0.818 161 A HN 0.476 nan 8.150 nan 0.000 0.445 162 L N 0.355 121.474 121.223 -0.174 0.000 2.046 162 L HA -0.209 4.131 4.340 0.000 0.000 0.208 162 L C 3.062 179.850 176.870 -0.137 0.000 1.077 162 L CA 1.669 56.429 54.840 -0.135 0.000 0.747 162 L CB -0.520 41.503 42.059 -0.060 0.000 0.896 162 L HN 0.644 nan 8.230 nan 0.000 0.432 163 S N -1.392 114.227 115.700 -0.136 0.000 2.399 163 S HA -0.230 4.240 4.470 0.000 0.000 0.231 163 S C 1.748 176.354 174.600 0.010 0.000 1.022 163 S CA 1.174 59.337 58.200 -0.062 0.000 0.983 163 S CB -0.739 62.437 63.200 -0.041 0.000 0.803 163 S HN 0.550 nan 8.310 nan 0.000 0.480 164 H N 1.244 120.263 119.070 -0.084 0.000 2.363 164 H HA 0.191 4.748 4.556 0.000 0.000 0.301 164 H C 2.676 177.921 175.328 -0.137 0.000 1.074 164 H CA 0.715 56.708 56.048 -0.091 0.000 1.354 164 H CB -0.240 29.471 29.762 -0.084 0.000 1.397 164 H HN 0.596 nan 8.280 nan 0.000 0.516 165 A N 1.386 124.136 122.820 -0.117 0.000 1.902 165 A HA -0.214 4.106 4.320 0.000 0.000 0.217 165 A C 2.067 179.503 177.584 -0.246 0.000 1.181 165 A CA 1.761 53.591 52.037 -0.345 0.000 0.623 165 A CB -0.339 18.118 19.000 -0.906 0.000 0.818 165 A HN 0.455 nan 8.150 nan 0.000 0.443 166 E N -0.364 119.747 120.200 -0.149 0.000 2.153 166 E HA -0.066 4.284 4.350 0.000 0.000 0.194 166 E C 2.078 178.690 176.600 0.021 0.000 0.988 166 E CA 0.833 57.242 56.400 0.014 0.000 0.811 166 E CB -0.243 29.483 29.700 0.043 0.000 0.746 166 E HN 0.624 nan 8.360 nan 0.000 0.466 167 A N 0.134 122.961 122.820 0.013 0.000 2.168 167 A HA 0.135 4.456 4.320 0.000 0.000 0.215 167 A C 1.781 179.369 177.584 0.006 0.000 1.152 167 A CA 1.067 53.115 52.037 0.018 0.000 0.716 167 A CB -0.264 18.754 19.000 0.029 0.000 0.794 167 A HN 0.364 nan 8.150 nan 0.000 0.465 168 G N -2.436 106.362 108.800 -0.003 0.000 2.148 168 G HA2 0.164 4.124 3.960 0.000 0.000 0.203 168 G HA3 0.164 4.124 3.960 0.000 0.000 0.203 168 G C 0.355 175.245 174.900 -0.016 0.000 0.993 168 G CA 0.107 45.206 45.100 -0.002 0.000 0.661 168 G HN 1.545 nan 8.290 nan 0.000 0.518 169 A N -0.166 122.634 122.820 -0.033 0.000 2.520 169 A HA 0.554 4.874 4.320 0.000 0.000 0.245 169 A C 1.284 178.842 177.584 -0.044 0.000 1.072 169 A CA 1.340 53.347 52.037 -0.050 0.000 0.761 169 A CB 0.273 19.231 19.000 -0.070 0.000 1.004 169 A HN 0.521 nan 8.150 nan 0.000 0.499 170 Q N 0.869 120.644 119.800 -0.043 0.000 2.311 170 Q HA 0.147 4.488 4.340 0.000 0.000 0.203 170 Q C -0.207 175.762 176.000 -0.052 0.000 0.954 170 Q CA 0.932 56.713 55.803 -0.037 0.000 0.885 170 Q CB 0.164 28.884 28.738 -0.031 0.000 0.963 170 Q HN 0.518 nan 8.270 nan 0.000 0.471 171 V N 0.752 120.624 119.914 -0.071 0.000 2.686 171 V HA 0.452 4.573 4.120 0.000 0.000 0.306 171 V C -0.756 175.296 176.094 -0.070 0.000 1.065 171 V CA -1.196 61.053 62.300 -0.085 0.000 0.894 171 V CB 1.946 33.690 31.823 -0.130 0.000 1.004 171 V HN 0.012 nan 8.190 nan 0.000 0.424 172 V N 1.378 121.269 119.914 -0.038 0.000 2.513 172 V HA 1.004 5.124 4.120 0.000 0.000 0.299 172 V C 0.137 176.239 176.094 0.015 0.000 1.035 172 V CA -0.599 61.708 62.300 0.012 0.000 0.889 172 V CB 1.601 33.458 31.823 0.057 0.000 0.988 172 V HN 1.216 nan 8.190 nan 0.000 0.440 173 A N 5.460 128.315 122.820 0.058 0.000 2.536 173 A HA 0.823 5.143 4.320 0.000 0.000 0.329 173 A C -2.836 174.864 177.584 0.194 0.000 1.321 173 A CA -1.739 50.388 52.037 0.150 0.000 0.804 173 A CB 0.802 19.932 19.000 0.215 0.000 1.126 173 A HN 0.746 nan 8.150 nan 0.000 0.480 174 P HA 0.106 nan 4.420 nan 0.000 0.269 174 P C 0.732 178.017 177.300 -0.024 0.000 1.252 174 P CA 0.282 63.412 63.100 0.049 0.000 0.780 174 P CB 1.030 32.752 31.700 0.037 0.000 0.829 175 S N 1.104 116.608 115.700 -0.327 0.000 2.568 175 S HA 0.010 4.480 4.470 0.000 0.000 0.232 175 S C 1.023 175.406 174.600 -0.362 0.000 0.975 175 S CA -0.279 57.427 58.200 -0.824 0.000 0.949 175 S CB -0.423 61.967 63.200 -1.350 0.000 0.829 175 S HN 0.399 nan 8.310 nan 0.000 0.479 176 D N 1.035 121.334 120.400 -0.169 0.000 2.249 176 D HA -0.062 4.578 4.640 0.000 0.000 0.205 176 D C 0.806 177.079 176.300 -0.045 0.000 0.962 176 D CA 0.252 54.190 54.000 -0.104 0.000 0.860 176 D CB -0.384 40.359 40.800 -0.096 0.000 0.955 176 D HN 0.248 nan 8.370 nan 0.000 0.505 177 M N -0.106 119.489 119.600 -0.008 0.000 2.576 177 M HA -0.151 4.329 4.480 0.000 0.000 0.200 177 M C -0.527 175.787 176.300 0.023 0.000 0.487 177 M CA 0.639 55.968 55.300 0.049 0.000 0.553 177 M CB -1.636 31.046 32.600 0.135 0.000 2.042 177 M HN 0.212 nan 8.290 nan 0.000 0.758 178 M N 0.191 119.765 119.600 -0.042 0.000 2.235 178 M HA 0.239 4.719 4.480 0.000 0.000 0.351 178 M C 0.632 176.925 176.300 -0.011 0.000 1.178 178 M CA -0.030 55.239 55.300 -0.052 0.000 1.143 178 M CB 0.377 32.929 32.600 -0.081 0.000 1.530 178 M HN 0.039 nan 8.290 nan 0.000 0.461 179 D N 1.563 121.965 120.400 0.005 0.000 2.424 179 D HA 0.291 4.932 4.640 0.000 0.000 0.244 179 D C 1.291 177.594 176.300 0.005 0.000 1.134 179 D CA 1.018 55.026 54.000 0.014 0.000 0.881 179 D CB 0.637 41.454 40.800 0.027 0.000 1.191 179 D HN 0.915 nan 8.370 nan 0.000 0.445 180 G N 2.505 111.309 108.800 0.006 0.000 2.168 180 G HA2 -0.373 3.587 3.960 0.000 0.000 0.263 180 G HA3 -0.373 3.587 3.960 0.000 0.000 0.263 180 G C 1.349 176.247 174.900 -0.004 0.000 0.977 180 G CA 0.772 45.874 45.100 0.002 0.000 0.659 180 G HN 0.583 nan 8.290 nan 0.000 0.533 181 R N 0.572 121.067 120.500 -0.008 0.000 2.148 181 R HA 0.056 4.396 4.340 0.000 0.000 0.223 181 R C 2.193 178.487 176.300 -0.010 0.000 1.088 181 R CA 1.671 57.762 56.100 -0.014 0.000 0.985 181 R CB -0.523 29.764 30.300 -0.021 0.000 0.880 181 R HN 0.423 nan 8.270 nan 0.000 0.451 182 I N 1.816 122.384 120.570 -0.004 0.000 2.179 182 I HA -0.121 4.049 4.170 0.000 0.000 0.242 182 I C 2.584 178.697 176.117 -0.006 0.000 1.088 182 I CA 1.656 62.954 61.300 -0.003 0.000 1.357 182 I CB -1.808 36.190 38.000 -0.004 0.000 1.051 182 I HN 0.355 nan 8.210 nan 0.000 0.409 183 G N 0.574 109.371 108.800 -0.005 0.000 2.418 183 G HA2 -0.193 3.768 3.960 0.000 0.000 0.217 183 G HA3 -0.193 3.768 3.960 0.000 0.000 0.217 183 G C 1.865 176.761 174.900 -0.007 0.000 1.158 183 G CA 1.063 46.160 45.100 -0.004 0.000 0.771 183 G HN 0.500 nan 8.290 nan 0.000 0.545 184 A N 0.621 123.435 122.820 -0.010 0.000 1.902 184 A HA 0.072 4.392 4.320 0.000 0.000 0.217 184 A C 2.409 179.983 177.584 -0.017 0.000 1.181 184 A CA 1.278 53.306 52.037 -0.015 0.000 0.623 184 A CB -0.330 18.658 19.000 -0.020 0.000 0.818 184 A HN 0.376 nan 8.150 nan 0.000 0.443 185 I N -1.135 119.424 120.570 -0.017 0.000 2.202 185 I HA -0.217 3.953 4.170 0.000 0.000 0.242 185 I C 2.661 178.774 176.117 -0.008 0.000 1.091 185 I CA 1.590 62.879 61.300 -0.019 0.000 1.368 185 I CB -0.215 37.773 38.000 -0.020 0.000 1.058 185 I HN 0.288 nan 8.210 nan 0.000 0.410 186 R N 1.452 121.949 120.500 -0.004 0.000 2.083 186 R HA -0.238 4.103 4.340 0.000 0.000 0.237 186 R C 2.111 178.415 176.300 0.006 0.000 1.137 186 R CA 1.982 58.083 56.100 0.002 0.000 0.951 186 R CB -0.614 29.686 30.300 0.001 0.000 0.851 186 R HN 0.421 nan 8.270 nan 0.000 0.434 187 E N -0.623 119.577 120.200 -0.000 0.000 2.085 187 E HA -0.219 4.131 4.350 0.000 0.000 0.194 187 E C 1.703 178.304 176.600 0.001 0.000 0.994 187 E CA 1.443 57.842 56.400 -0.001 0.000 0.801 187 E CB -0.227 29.470 29.700 -0.006 0.000 0.743 187 E HN 0.460 nan 8.360 nan 0.000 0.453 188 A N 0.958 123.777 122.820 -0.000 0.000 1.898 188 A HA -0.132 4.188 4.320 0.000 0.000 0.216 188 A C 2.224 179.831 177.584 0.039 0.000 1.181 188 A CA 1.113 53.153 52.037 0.005 0.000 0.620 188 A CB -0.625 18.369 19.000 -0.011 0.000 0.819 188 A HN 0.302 nan 8.150 nan 0.000 0.442 189 L N -0.647 120.607 121.223 0.052 0.000 2.017 189 L HA -0.181 4.159 4.340 0.000 0.000 0.208 189 L C 2.733 179.656 176.870 0.088 0.000 1.073 189 L CA 1.363 56.274 54.840 0.117 0.000 0.745 189 L CB -0.560 41.547 42.059 0.080 0.000 0.894 189 L HN 0.354 nan 8.230 nan 0.000 0.432 190 E N -0.394 119.829 120.200 0.039 0.000 2.051 190 E HA -0.227 4.123 4.350 0.000 0.000 0.192 190 E C 2.355 178.949 176.600 -0.010 0.000 0.991 190 E CA 1.543 57.951 56.400 0.013 0.000 0.799 190 E CB -0.316 29.388 29.700 0.007 0.000 0.748 190 E HN 0.286 nan 8.360 nan 0.000 0.449 191 S N -0.128 115.567 115.700 -0.008 0.000 2.442 191 S HA -0.102 4.368 4.470 0.000 0.000 0.236 191 S C 1.692 176.266 174.600 -0.042 0.000 1.007 191 S CA 1.138 59.324 58.200 -0.023 0.000 0.965 191 S CB 0.031 63.220 63.200 -0.018 0.000 0.773 191 S HN 0.303 nan 8.310 nan 0.000 0.504 192 A N -0.757 122.034 122.820 -0.048 0.000 2.348 192 A HA 0.570 4.890 4.320 0.000 0.000 0.224 192 A C 1.498 178.902 177.584 -0.300 0.000 1.227 192 A CA 0.684 52.648 52.037 -0.123 0.000 0.885 192 A CB -0.503 18.481 19.000 -0.026 0.000 0.933 192 A HN 1.209 nan 8.150 nan 0.000 0.506 193 G N -0.657 108.019 108.800 -0.207 0.000 2.141 193 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 193 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 193 G C 0.089 174.848 174.900 -0.234 0.000 0.982 193 G CA 0.260 45.236 45.100 -0.208 0.000 0.662 193 G HN 0.629 nan 8.290 nan 0.000 0.527 194 H N 1.440 120.504 119.070 -0.011 0.000 2.768 194 H HA 0.267 4.823 4.556 0.000 0.000 0.219 194 H C 1.895 177.218 175.328 -0.008 0.000 1.898 194 H CA 0.743 56.786 56.048 -0.008 0.000 1.313 194 H CB -0.228 29.529 29.762 -0.009 0.000 1.701 194 H HN 0.294 nan 8.280 nan 0.000 0.534 195 T N 0.142 114.731 114.554 0.058 0.000 2.737 195 T HA -0.179 4.171 4.350 0.000 0.000 0.269 195 T C 1.507 176.231 174.700 0.038 0.000 1.040 195 T CA 1.545 63.665 62.100 0.034 0.000 1.142 195 T CB 0.083 68.958 68.868 0.012 0.000 0.861 195 T HN 0.595 nan 8.240 nan 0.000 0.456 196 N N -0.028 118.700 118.700 0.047 0.000 2.205 196 N HA 0.222 4.962 4.740 0.000 0.000 0.201 196 N C -0.224 175.301 175.510 0.025 0.000 1.128 196 N CA -0.202 52.866 53.050 0.030 0.000 0.867 196 N CB 0.940 39.442 38.487 0.025 0.000 0.996 196 N HN 0.118 nan 8.380 nan 0.000 0.503 197 V N 2.136 122.072 119.914 0.036 0.000 2.446 197 V HA 0.163 4.283 4.120 0.000 0.000 0.276 197 V C 0.135 176.225 176.094 -0.008 0.000 1.030 197 V CA -0.287 62.017 62.300 0.006 0.000 1.033 197 V CB -0.047 31.767 31.823 -0.014 0.000 0.993 197 V HN 0.168 nan 8.190 nan 0.000 0.477 198 R N 4.094 124.578 120.500 -0.027 0.000 2.641 198 R HA 0.473 4.814 4.340 0.000 0.000 0.269 198 R C -0.723 175.549 176.300 -0.047 0.000 1.074 198 R CA -0.150 55.926 56.100 -0.041 0.000 1.133 198 R CB 1.132 31.393 30.300 -0.065 0.000 1.029 198 R HN 0.614 nan 8.270 nan 0.000 0.488 199 V N 3.876 123.763 119.914 -0.045 0.000 2.378 199 V HA 0.236 4.356 4.120 0.000 0.000 0.288 199 V C -0.563 175.491 176.094 -0.066 0.000 1.016 199 V CA -0.661 61.615 62.300 -0.040 0.000 0.840 199 V CB 1.407 33.219 31.823 -0.019 0.000 0.994 199 V HN 0.662 nan 8.190 nan 0.000 0.431 200 M N 6.114 125.662 119.600 -0.086 0.000 2.206 200 M HA 0.652 5.132 4.480 0.000 0.000 0.353 200 M C 0.196 176.474 176.300 -0.037 0.000 1.242 200 M CA -0.149 55.064 55.300 -0.144 0.000 1.179 200 M CB 0.500 32.944 32.600 -0.259 0.000 1.374 200 M HN 0.687 nan 8.290 nan 0.000 0.427 201 A N 4.464 127.272 122.820 -0.020 0.000 2.409 201 A HA 0.332 4.652 4.320 0.000 0.000 0.267 201 A C -1.154 176.479 177.584 0.082 0.000 1.127 201 A CA -0.239 51.831 52.037 0.056 0.000 0.795 201 A CB -0.224 18.787 19.000 0.018 0.000 1.061 201 A HN 0.729 nan 8.150 nan 0.000 0.502 202 Y N 3.074 123.371 120.300 -0.006 0.000 2.620 202 Y HA 0.135 4.685 4.550 0.000 0.000 0.352 202 Y C 1.540 177.434 175.900 -0.010 0.000 1.140 202 Y CA 0.363 58.469 58.100 0.011 0.000 1.529 202 Y CB 0.444 38.913 38.460 0.015 0.000 1.321 202 Y HN 0.742 nan 8.280 nan 0.000 0.501 203 S N 1.921 117.673 115.700 0.086 0.000 2.371 203 S HA 0.141 4.612 4.470 0.000 0.000 0.219 203 S C 1.018 175.616 174.600 -0.003 0.000 1.040 203 S CA 0.595 58.810 58.200 0.027 0.000 0.958 203 S CB 0.144 63.333 63.200 -0.018 0.000 0.860 203 S HN 0.557 nan 8.310 nan 0.000 0.487 204 A N 1.831 124.648 122.820 -0.006 0.000 2.654 204 A HA 0.542 4.862 4.320 0.000 0.000 0.345 204 A C -0.276 177.230 177.584 -0.130 0.000 1.368 204 A CA -0.452 51.520 52.037 -0.109 0.000 0.895 204 A CB 0.081 19.081 19.000 -0.001 0.000 1.143 204 A HN 0.240 nan 8.150 nan 0.000 0.490 205 K N 2.343 122.646 120.400 -0.160 0.000 2.339 205 K HA 0.543 4.863 4.320 0.000 0.000 0.264 205 K C -1.558 174.947 176.600 -0.159 0.000 0.986 205 K CA -0.400 55.869 56.287 -0.031 0.000 0.866 205 K CB 0.671 33.225 32.500 0.091 0.000 1.103 205 K HN 0.534 nan 8.250 nan 0.000 0.441 206 Y N 1.502 121.770 120.300 -0.053 0.000 2.320 206 Y HA 0.347 4.897 4.550 0.000 0.000 0.324 206 Y C 0.564 176.488 175.900 0.041 0.000 1.190 206 Y CA -0.659 57.389 58.100 -0.087 0.000 1.215 206 Y CB 1.585 39.830 38.460 -0.359 0.000 1.221 206 Y HN 0.638 nan 8.280 nan 0.000 0.486 207 A N 2.406 125.322 122.820 0.160 0.000 2.444 207 A HA 0.440 4.761 4.320 0.000 0.000 0.273 207 A C 0.084 177.713 177.584 0.075 0.000 1.136 207 A CA 0.151 52.254 52.037 0.110 0.000 0.799 207 A CB -0.247 18.768 19.000 0.025 0.000 1.081 207 A HN 0.532 nan 8.150 nan 0.000 0.509 208 S N 1.375 117.039 115.700 -0.060 0.000 2.549 208 S HA 0.585 5.055 4.470 0.000 0.000 0.280 208 S C 0.766 175.199 174.600 -0.278 0.000 1.109 208 S CA 0.099 58.158 58.200 -0.236 0.000 0.905 208 S CB 1.615 64.507 63.200 -0.513 0.000 1.081 208 S HN 1.455 nan 8.310 nan 0.000 0.477 209 A N 2.822 125.498 122.820 -0.241 0.000 2.168 209 A HA 0.142 4.462 4.320 0.000 0.000 0.215 209 A C 0.868 178.286 177.584 -0.276 0.000 1.152 209 A CA 0.882 52.769 52.037 -0.251 0.000 0.716 209 A CB -0.658 18.165 19.000 -0.295 0.000 0.794 209 A HN 0.857 nan 8.150 nan 0.000 0.465 210 Y N -1.811 118.360 120.300 -0.214 0.000 2.583 210 Y HA -0.061 4.489 4.550 0.000 0.000 0.293 210 Y C 1.171 177.049 175.900 -0.037 0.000 1.157 210 Y CA 0.606 58.634 58.100 -0.119 0.000 1.315 210 Y CB -0.321 38.090 38.460 -0.082 0.000 1.021 210 Y HN 0.466 nan 8.280 nan 0.000 0.536 211 Y N -1.449 118.934 120.300 0.138 0.000 2.490 211 Y HA 0.190 4.740 4.550 0.000 0.000 0.281 211 Y C 2.231 178.189 175.900 0.098 0.000 1.174 211 Y CA -0.323 57.821 58.100 0.075 0.000 1.295 211 Y CB -0.973 37.488 38.460 0.001 0.000 1.062 211 Y HN 0.072 nan 8.280 nan 0.000 0.522 212 G N 1.884 110.797 108.800 0.190 0.000 2.553 212 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 212 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 212 G C -0.488 174.470 174.900 0.096 0.000 1.195 212 G CA 0.999 46.169 45.100 0.116 0.000 0.779 212 G HN 0.283 nan 8.290 nan 0.000 0.577 213 P HA -0.082 nan 4.420 nan 0.000 0.218 213 P C 1.561 178.841 177.300 -0.034 0.000 1.149 213 P CA 0.596 63.706 63.100 0.017 0.000 0.817 213 P CB -0.145 31.575 31.700 0.033 0.000 0.785 214 F N 1.038 120.930 119.950 -0.097 0.000 2.202 214 F HA -0.185 4.342 4.527 0.000 0.000 0.301 214 F C 2.043 177.732 175.800 -0.184 0.000 1.082 214 F CA 1.429 59.341 58.000 -0.147 0.000 1.313 214 F CB -0.245 38.724 39.000 -0.051 0.000 1.024 214 F HN -0.245 nan 8.300 nan 0.000 0.495 215 R N -0.097 120.433 120.500 0.049 0.000 2.081 215 R HA -0.181 4.159 4.340 0.000 0.000 0.235 215 R C 1.977 178.166 176.300 -0.184 0.000 1.131 215 R CA 1.476 57.544 56.100 -0.053 0.000 0.960 215 R CB -0.807 29.518 30.300 0.042 0.000 0.856 215 R HN 0.266 nan 8.270 nan 0.000 0.436 216 D N 0.677 120.971 120.400 -0.177 0.000 2.123 216 D HA -0.126 4.514 4.640 0.000 0.000 0.196 216 D C 1.761 177.852 176.300 -0.349 0.000 0.992 216 D CA 1.589 55.464 54.000 -0.209 0.000 0.833 216 D CB -0.022 40.680 40.800 -0.162 0.000 0.954 216 D HN 0.235 nan 8.370 nan 0.000 0.455 217 A N 0.067 122.545 122.820 -0.569 0.000 1.872 217 A HA -0.081 4.239 4.320 0.000 0.000 0.214 217 A C 2.401 179.481 177.584 -0.839 0.000 1.187 217 A CA 2.094 53.566 52.037 -0.943 0.000 0.614 217 A CB -0.650 17.258 19.000 -1.820 0.000 0.826 217 A HN 0.283 nan 8.150 nan 0.000 0.442 218 V N -3.741 115.709 119.914 -0.772 0.000 3.506 218 V HA 0.487 4.607 4.120 0.000 0.000 0.263 218 V C 1.366 177.279 176.094 -0.301 0.000 1.203 218 V CA 0.723 62.726 62.300 -0.496 0.000 1.133 218 V CB -0.872 30.631 31.823 -0.533 0.000 0.802 218 V HN 1.585 nan 8.190 nan 0.000 0.459 219 G N 1.416 110.050 108.800 -0.277 0.000 2.182 219 G HA2 -0.217 3.744 3.960 0.000 0.000 0.248 219 G HA3 -0.217 3.744 3.960 0.000 0.000 0.248 219 G C 0.135 174.952 174.900 -0.139 0.000 1.042 219 G CA 0.692 45.686 45.100 -0.178 0.000 0.775 219 G HN 1.381 nan 8.290 nan 0.000 0.501 229 K N 0.154 120.446 120.400 -0.181 0.000 2.280 229 K HA -0.049 4.271 4.320 0.000 0.000 0.202 229 K C 1.800 178.045 176.600 -0.592 0.000 1.047 229 K CA 1.436 57.365 56.287 -0.596 0.000 0.942 229 K CB -0.236 32.071 32.500 -0.322 0.000 0.739 229 K HN 0.631 nan 8.250 nan 0.000 0.457 230 A N 1.700 124.376 122.820 -0.240 0.000 2.178 230 A HA -0.114 4.206 4.320 0.000 0.000 0.218 230 A C 2.099 179.634 177.584 -0.081 0.000 1.157 230 A CA 1.823 53.783 52.037 -0.128 0.000 0.689 230 A CB -0.742 18.235 19.000 -0.038 0.000 0.787 230 A HN 0.455 nan 8.150 nan 0.000 0.465 231 T N -4.052 110.467 114.554 -0.058 0.000 3.129 231 T HA 0.136 4.486 4.350 0.000 0.000 0.251 231 T C 1.067 175.894 174.700 0.212 0.000 1.117 231 T CA 1.009 63.195 62.100 0.143 0.000 1.034 231 T CB -0.422 68.652 68.868 0.344 0.000 0.968 231 T HN 0.780 nan 8.240 nan 0.000 0.526 232 Y N -0.881 119.430 120.300 0.019 0.000 2.728 232 Y HA 0.498 5.048 4.550 0.000 0.000 0.267 232 Y C 0.722 176.612 175.900 -0.017 0.000 1.169 232 Y CA -1.165 56.930 58.100 -0.009 0.000 1.168 232 Y CB 0.017 38.447 38.460 -0.050 0.000 1.370 232 Y HN 0.068 nan 8.280 nan 0.000 0.482 233 Q N 1.974 121.626 119.800 -0.248 0.000 2.394 233 Q HA 0.355 4.695 4.340 0.000 0.000 0.248 233 Q C -0.541 175.395 176.000 -0.106 0.000 0.992 233 Q CA -0.214 55.511 55.803 -0.129 0.000 0.888 233 Q CB 1.214 29.870 28.738 -0.136 0.000 1.257 233 Q HN 0.298 nan 8.270 nan 0.000 0.462 234 M N 1.293 120.799 119.600 -0.156 0.000 2.242 234 M HA 0.050 4.530 4.480 0.000 0.000 0.344 234 M C 0.023 176.355 176.300 0.054 0.000 1.140 234 M CA -0.375 54.824 55.300 -0.168 0.000 1.160 234 M CB 0.480 32.733 32.600 -0.579 0.000 1.491 234 M HN 0.513 nan 8.290 nan 0.000 0.459 235 D N 3.191 123.663 120.400 0.119 0.000 2.401 235 D HA 0.082 4.722 4.640 0.000 0.000 0.254 235 D C -1.807 174.739 176.300 0.409 0.000 1.192 235 D CA -1.641 52.481 54.000 0.203 0.000 0.885 235 D CB 1.136 42.020 40.800 0.140 0.000 1.147 235 D HN 0.224 nan 8.370 nan 0.000 0.478 236 P HA -0.155 nan 4.420 nan 0.000 0.218 236 P C 0.771 178.211 177.300 0.233 0.000 1.146 236 P CA 1.407 64.720 63.100 0.355 0.000 0.820 236 P CB 0.175 32.017 31.700 0.237 0.000 0.778 237 A N -1.814 121.122 122.820 0.194 0.000 2.119 237 A HA -0.069 4.251 4.320 0.000 0.000 0.217 237 A C 0.818 178.502 177.584 0.168 0.000 1.153 237 A CA 0.890 53.008 52.037 0.134 0.000 0.692 237 A CB -0.740 18.321 19.000 0.101 0.000 0.799 237 A HN 0.193 nan 8.150 nan 0.000 0.458 238 N N -0.350 118.511 118.700 0.268 0.000 2.419 238 N HA 0.353 5.093 4.740 0.000 0.000 0.277 238 N C 0.695 176.399 175.510 0.323 0.000 1.006 238 N CA 0.478 53.680 53.050 0.254 0.000 0.923 238 N CB 1.810 40.427 38.487 0.217 0.000 1.140 238 N HN 0.281 nan 8.380 nan 0.000 0.488 239 S N 0.545 116.383 115.700 0.231 0.000 2.691 239 S HA 0.081 4.551 4.470 0.000 0.000 0.241 239 S C 0.861 175.580 174.600 0.198 0.000 1.077 239 S CA -0.002 58.334 58.200 0.227 0.000 0.900 239 S CB 0.085 63.379 63.200 0.156 0.000 0.805 239 S HN 0.258 nan 8.310 nan 0.000 0.529 240 D N 2.061 122.563 120.400 0.170 0.000 2.149 240 D HA -0.114 4.526 4.640 0.000 0.000 0.198 240 D C 1.818 178.270 176.300 0.252 0.000 0.990 240 D CA 1.383 55.487 54.000 0.173 0.000 0.839 240 D CB -0.411 40.495 40.800 0.178 0.000 0.948 240 D HN 0.682 nan 8.370 nan 0.000 0.460 241 E N 0.439 120.794 120.200 0.257 0.000 2.130 241 E HA -0.215 4.135 4.350 0.000 0.000 0.196 241 E C 1.925 178.657 176.600 0.220 0.000 0.998 241 E CA 1.134 57.693 56.400 0.266 0.000 0.806 241 E CB -0.006 29.786 29.700 0.153 0.000 0.738 241 E HN 0.197 nan 8.360 nan 0.000 0.459 242 A N 0.828 123.758 122.820 0.183 0.000 1.972 242 A HA -0.150 4.170 4.320 0.000 0.000 0.219 242 A C 2.148 179.821 177.584 0.148 0.000 1.169 242 A CA 1.075 53.198 52.037 0.144 0.000 0.635 242 A CB -0.536 18.593 19.000 0.216 0.000 0.810 242 A HN 0.308 nan 8.150 nan 0.000 0.446 243 L N -1.737 119.585 121.223 0.163 0.000 2.093 243 L HA -0.187 4.153 4.340 0.000 0.000 0.208 243 L C 2.470 179.407 176.870 0.111 0.000 1.085 243 L CA 1.587 56.549 54.840 0.204 0.000 0.755 243 L CB -0.778 41.326 42.059 0.075 0.000 0.904 243 L HN 0.484 nan 8.230 nan 0.000 0.435 244 H N -0.667 118.495 119.070 0.152 0.000 2.389 244 H HA -0.095 4.461 4.556 0.000 0.000 0.299 244 H C 2.272 177.624 175.328 0.039 0.000 1.081 244 H CA 0.941 57.050 56.048 0.101 0.000 1.345 244 H CB 0.207 30.015 29.762 0.077 0.000 1.393 244 H HN 0.208 nan 8.280 nan 0.000 0.520 245 E N 0.359 120.633 120.200 0.123 0.000 2.047 245 E HA -0.118 4.232 4.350 0.000 0.000 0.191 245 E C 2.488 179.057 176.600 -0.052 0.000 0.987 245 E CA 0.874 57.293 56.400 0.031 0.000 0.799 245 E CB -0.311 29.393 29.700 0.008 0.000 0.752 245 E HN 0.267 nan 8.360 nan 0.000 0.449 246 V N 1.640 121.478 119.914 -0.127 0.000 2.358 246 V HA -0.235 3.886 4.120 0.000 0.000 0.246 246 V C 2.465 178.248 176.094 -0.517 0.000 1.047 246 V CA 1.698 63.791 62.300 -0.346 0.000 1.035 246 V CB -0.844 30.686 31.823 -0.489 0.000 0.658 246 V HN 0.240 nan 8.190 nan 0.000 0.452 247 A N 0.088 122.632 122.820 -0.459 0.000 1.908 247 A HA -0.176 4.145 4.320 0.000 0.000 0.218 247 A C 2.424 179.947 177.584 -0.103 0.000 1.181 247 A CA 2.276 54.163 52.037 -0.249 0.000 0.627 247 A CB -0.789 18.282 19.000 0.118 0.000 0.818 247 A HN 0.578 nan 8.150 nan 0.000 0.445 248 A N -0.154 122.637 122.820 -0.048 0.000 1.898 248 A HA -0.158 4.162 4.320 0.000 0.000 0.216 248 A C 1.770 179.330 177.584 -0.040 0.000 1.181 248 A CA 1.869 53.898 52.037 -0.014 0.000 0.620 248 A CB -0.559 18.450 19.000 0.014 0.000 0.819 248 A HN 0.450 nan 8.150 nan 0.000 0.442 249 D N -0.024 120.333 120.400 -0.072 0.000 2.144 249 D HA -0.074 4.566 4.640 0.000 0.000 0.200 249 D C 1.928 178.186 176.300 -0.070 0.000 0.978 249 D CA 0.840 54.802 54.000 -0.063 0.000 0.833 249 D CB -0.277 40.484 40.800 -0.064 0.000 0.961 249 D HN 0.449 nan 8.370 nan 0.000 0.470 250 L N 0.580 121.733 121.223 -0.115 0.000 2.027 250 L HA -0.103 4.237 4.340 0.000 0.000 0.206 250 L C 2.508 179.358 176.870 -0.034 0.000 1.074 250 L CA 1.086 55.876 54.840 -0.084 0.000 0.745 250 L CB -0.417 41.566 42.059 -0.127 0.000 0.898 250 L HN -0.029 nan 8.230 nan 0.000 0.433 251 A N -0.145 122.660 122.820 -0.025 0.000 1.940 251 A HA -0.226 4.094 4.320 0.000 0.000 0.219 251 A C 2.062 179.646 177.584 -0.000 0.000 1.176 251 A CA 1.664 53.702 52.037 0.002 0.000 0.631 251 A CB -0.441 18.568 19.000 0.014 0.000 0.814 251 A HN 0.474 nan 8.150 nan 0.000 0.446 252 E N -1.826 118.369 120.200 -0.008 0.000 2.511 252 E HA 0.230 4.580 4.350 0.000 0.000 0.196 252 E C 1.061 177.657 176.600 -0.006 0.000 1.066 252 E CA 0.320 56.716 56.400 -0.005 0.000 0.871 252 E CB -0.075 29.621 29.700 -0.007 0.000 0.863 252 E HN 0.768 nan 8.360 nan 0.000 0.520 253 G N 0.689 109.484 108.800 -0.008 0.000 2.175 253 G HA2 -0.219 3.741 3.960 0.000 0.000 0.182 253 G HA3 -0.219 3.741 3.960 0.000 0.000 0.182 253 G C 0.327 175.221 174.900 -0.009 0.000 1.003 253 G CA -0.222 44.874 45.100 -0.005 0.000 0.666 253 G HN 0.413 nan 8.290 nan 0.000 0.506 254 A N 0.384 123.194 122.820 -0.018 0.000 2.498 254 A HA 0.493 4.813 4.320 0.000 0.000 0.239 254 A C 1.165 178.738 177.584 -0.017 0.000 1.068 254 A CA 0.979 53.002 52.037 -0.022 0.000 0.766 254 A CB 0.269 19.251 19.000 -0.031 0.000 1.003 254 A HN 0.260 nan 8.150 nan 0.000 0.497 255 D N 1.087 121.474 120.400 -0.022 0.000 2.305 255 D HA 0.113 4.753 4.640 0.000 0.000 0.206 255 D C 0.033 176.335 176.300 0.003 0.000 0.974 255 D CA 1.215 55.209 54.000 -0.010 0.000 0.871 255 D CB 0.153 40.940 40.800 -0.021 0.000 0.947 255 D HN 0.622 nan 8.370 nan 0.000 0.516 256 M N 0.493 120.078 119.600 -0.025 0.000 2.421 256 M HA 0.243 4.724 4.480 0.000 0.000 0.287 256 M C -1.071 175.228 176.300 -0.002 0.000 1.183 256 M CA -0.877 54.432 55.300 0.014 0.000 0.916 256 M CB 3.662 36.143 32.600 -0.198 0.000 1.701 256 M HN -0.305 nan 8.290 nan 0.000 0.470 257 V N 0.127 120.089 119.914 0.080 0.000 2.715 257 V HA 0.822 4.943 4.120 0.000 0.000 0.310 257 V C -0.871 175.268 176.094 0.075 0.000 1.054 257 V CA -0.649 61.669 62.300 0.029 0.000 0.928 257 V CB 2.101 33.910 31.823 -0.023 0.000 1.007 257 V HN 1.038 nan 8.190 nan 0.000 0.437 258 M N 3.593 123.197 119.600 0.008 0.000 2.464 258 M HA 0.760 5.240 4.480 0.000 0.000 0.308 258 M C -1.489 174.825 176.300 0.024 0.000 1.127 258 M CA -0.486 54.810 55.300 -0.008 0.000 0.913 258 M CB 2.322 34.796 32.600 -0.211 0.000 1.689 258 M HN 0.709 nan 8.290 nan 0.000 0.445 262 G N -0.664 108.330 108.800 0.323 0.000 2.598 262 G HA2 0.081 4.041 3.960 0.000 0.000 0.225 262 G HA3 0.081 4.041 3.960 0.000 0.000 0.225 262 G C 1.146 176.368 174.900 0.536 0.000 1.631 262 G CA 0.756 46.109 45.100 0.423 0.000 0.821 262 G HN 0.559 nan 8.290 nan 0.000 0.610 263 M N 1.366 121.244 119.600 0.464 0.000 2.088 263 M HA -0.056 4.424 4.480 0.000 0.000 0.256 263 M C -0.643 175.644 176.300 -0.022 0.000 1.071 263 M CA 1.920 57.280 55.300 0.099 0.000 1.097 263 M CB -0.778 31.823 32.600 0.002 0.000 1.315 263 M HN 0.113 nan 8.290 nan 0.000 0.406 264 P HA -0.084 nan 4.420 nan 0.000 0.236 264 P C -0.425 176.447 177.300 -0.714 0.000 1.172 264 P CA 1.267 64.136 63.100 -0.386 0.000 0.759 264 P CB -0.256 31.166 31.700 -0.462 0.000 0.843 265 Y N -2.330 117.945 120.300 -0.041 0.000 2.721 265 Y HA 0.271 4.821 4.550 0.000 0.000 0.251 265 Y C 1.595 177.518 175.900 0.038 0.000 1.136 265 Y CA -0.306 57.766 58.100 -0.046 0.000 1.142 265 Y CB -0.364 38.050 38.460 -0.076 0.000 1.212 265 Y HN -0.210 nan 8.280 nan 0.000 0.565 266 L N 0.573 121.854 121.223 0.096 0.000 2.191 266 L HA -0.228 4.112 4.340 0.000 0.000 0.212 266 L C 2.074 178.990 176.870 0.076 0.000 1.103 266 L CA 1.664 56.565 54.840 0.101 0.000 0.769 266 L CB -0.239 41.827 42.059 0.012 0.000 0.908 266 L HN 0.431 nan 8.230 nan 0.000 0.438 267 D N 0.447 120.872 120.400 0.041 0.000 2.178 267 D HA -0.211 4.429 4.640 0.000 0.000 0.201 267 D C 2.026 178.382 176.300 0.092 0.000 0.980 267 D CA 1.149 55.175 54.000 0.043 0.000 0.842 267 D CB -0.197 40.612 40.800 0.014 0.000 0.948 267 D HN 0.251 nan 8.370 nan 0.000 0.472 268 I N 1.170 121.828 120.570 0.148 0.000 2.252 268 I HA -0.172 3.998 4.170 0.000 0.000 0.245 268 I C 2.790 179.013 176.117 0.177 0.000 1.102 268 I CA 0.414 61.834 61.300 0.200 0.000 1.385 268 I CB -1.113 37.072 38.000 0.307 0.000 1.064 268 I HN -0.036 nan 8.210 nan 0.000 0.414 269 V N 1.291 121.308 119.914 0.172 0.000 2.282 269 V HA -0.304 3.816 4.120 0.000 0.000 0.249 269 V C 2.795 178.952 176.094 0.106 0.000 1.057 269 V CA 2.107 64.492 62.300 0.142 0.000 1.032 269 V CB -0.871 31.046 31.823 0.157 0.000 0.645 269 V HN 0.322 nan 8.190 nan 0.000 0.447 270 R N 0.421 120.974 120.500 0.087 0.000 2.073 270 R HA -0.108 4.232 4.340 0.000 0.000 0.234 270 R C 2.415 178.749 176.300 0.056 0.000 1.134 270 R CA 1.699 57.832 56.100 0.055 0.000 0.952 270 R CB -0.470 29.850 30.300 0.033 0.000 0.850 270 R HN 0.445 nan 8.270 nan 0.000 0.433 271 R N -0.614 119.929 120.500 0.072 0.000 2.081 271 R HA -0.063 4.277 4.340 0.000 0.000 0.235 271 R C 2.233 178.589 176.300 0.093 0.000 1.131 271 R CA 1.572 57.710 56.100 0.064 0.000 0.960 271 R CB -0.467 29.882 30.300 0.081 0.000 0.856 271 R HN 0.101 nan 8.270 nan 0.000 0.436 272 V N 1.560 121.569 119.914 0.158 0.000 2.307 272 V HA -0.252 3.868 4.120 0.000 0.000 0.245 272 V C 2.308 178.545 176.094 0.239 0.000 1.045 272 V CA 1.826 64.286 62.300 0.267 0.000 1.024 272 V CB -0.397 31.562 31.823 0.228 0.000 0.651 272 V HN 0.195 nan 8.190 nan 0.000 0.449 273 K N 0.681 121.161 120.400 0.133 0.000 2.097 273 K HA -0.177 4.143 4.320 0.000 0.000 0.206 273 K C 1.675 178.309 176.600 0.056 0.000 1.049 273 K CA 1.809 58.150 56.287 0.090 0.000 0.933 273 K CB -0.634 31.894 32.500 0.046 0.000 0.717 273 K HN 0.437 nan 8.250 nan 0.000 0.442 274 D N 0.098 120.514 120.400 0.027 0.000 2.117 274 D HA -0.134 4.507 4.640 0.000 0.000 0.198 274 D C 1.792 178.047 176.300 -0.076 0.000 0.982 274 D CA 1.168 55.158 54.000 -0.017 0.000 0.828 274 D CB -0.084 40.703 40.800 -0.021 0.000 0.967 274 D HN 0.359 nan 8.370 nan 0.000 0.464 275 E N -0.501 119.610 120.200 -0.147 0.000 2.051 275 E HA -0.048 4.302 4.350 0.000 0.000 0.189 275 E C 1.491 177.792 176.600 -0.498 0.000 0.979 275 E CA 0.925 57.073 56.400 -0.420 0.000 0.803 275 E CB -0.176 29.098 29.700 -0.711 0.000 0.761 275 E HN 0.225 nan 8.360 nan 0.000 0.451 276 F N 0.154 120.108 119.950 0.007 0.000 2.678 276 F HA 0.315 4.842 4.527 0.000 0.000 0.291 276 F C 0.430 176.237 175.800 0.012 0.000 1.123 276 F CA -0.056 57.950 58.000 0.010 0.000 1.395 276 F CB 0.359 39.367 39.000 0.014 0.000 1.121 276 F HN -0.214 nan 8.300 nan 0.000 0.592 277 R N 0.186 120.773 120.500 0.146 0.000 3.322 277 R HA -0.168 4.172 4.340 0.000 0.000 0.253 277 R C -0.296 176.064 176.300 0.099 0.000 0.987 277 R CA 0.688 56.841 56.100 0.089 0.000 0.666 277 R CB -2.536 27.794 30.300 0.050 0.000 1.072 277 R HN 0.292 nan 8.270 nan 0.000 0.447 278 A N 0.078 122.972 122.820 0.124 0.000 2.350 278 A HA 0.797 5.117 4.320 0.000 0.000 0.318 278 A C -2.428 175.203 177.584 0.080 0.000 1.132 278 A CA -1.862 50.234 52.037 0.099 0.000 0.811 278 A CB 1.318 20.380 19.000 0.103 0.000 1.313 278 A HN -0.094 nan 8.150 nan 0.000 0.454 279 P HA 0.211 nan 4.420 nan 0.000 0.265 279 P C -0.679 176.717 177.300 0.162 0.000 1.222 279 P CA 0.768 63.940 63.100 0.121 0.000 0.767 279 P CB 0.489 32.338 31.700 0.248 0.000 0.801 280 T N 4.601 119.120 114.554 -0.059 0.000 2.812 280 T HA 0.572 4.922 4.350 0.000 0.000 0.282 280 T C -0.484 174.044 174.700 -0.288 0.000 0.990 280 T CA -0.119 61.967 62.100 -0.023 0.000 0.960 280 T CB 0.310 69.168 68.868 -0.016 0.000 0.948 280 T HN 0.023 nan 8.240 nan 0.000 0.438 281 F N 1.487 121.390 119.950 -0.078 0.000 2.575 281 F HA 0.815 5.342 4.527 0.000 0.000 0.330 281 F C 0.015 175.728 175.800 -0.144 0.000 1.056 281 F CA -1.075 56.845 58.000 -0.135 0.000 0.964 281 F CB 1.752 40.642 39.000 -0.182 0.000 1.258 281 F HN 0.275 nan 8.300 nan 0.000 0.484 282 V N 1.792 121.663 119.914 -0.070 0.000 2.888 282 V HA 0.463 4.583 4.120 0.000 0.000 0.309 282 V C -2.109 173.843 176.094 -0.238 0.000 1.114 282 V CA -0.673 61.538 62.300 -0.148 0.000 0.940 282 V CB 2.043 33.731 31.823 -0.225 0.000 1.021 282 V HN 0.580 nan 8.190 nan 0.000 0.426 283 Y N 4.726 124.896 120.300 -0.216 0.000 2.353 283 Y HA 0.463 5.013 4.550 0.000 0.000 0.340 283 Y C 0.321 176.147 175.900 -0.123 0.000 0.972 283 Y CA -0.315 57.679 58.100 -0.176 0.000 1.157 283 Y CB 1.520 39.940 38.460 -0.067 0.000 1.157 283 Y HN 0.724 nan 8.280 nan 0.000 0.495 284 Q N 6.581 126.449 119.800 0.113 0.000 2.402 284 Q HA 0.403 4.743 4.340 0.000 0.000 0.238 284 Q C -0.442 175.860 176.000 0.502 0.000 1.126 284 Q CA -0.540 55.431 55.803 0.280 0.000 0.904 284 Q CB 0.258 29.161 28.738 0.275 0.000 1.357 284 Q HN 0.674 nan 8.270 nan 0.000 0.491 285 V N 1.272 121.452 119.914 0.443 0.000 3.385 285 V HA 0.165 4.285 4.120 0.000 0.000 0.301 285 V C 1.422 177.819 176.094 0.506 0.000 1.082 285 V CA 0.467 63.020 62.300 0.421 0.000 1.085 285 V CB 1.102 33.070 31.823 0.241 0.000 1.152 285 V HN 0.903 nan 8.190 nan 0.000 0.465 286 S N 1.255 117.215 115.700 0.433 0.000 2.380 286 S HA -0.144 4.326 4.470 0.000 0.000 0.229 286 S C 1.898 176.652 174.600 0.256 0.000 1.043 286 S CA 1.622 59.928 58.200 0.177 0.000 1.038 286 S CB -1.540 61.728 63.200 0.113 0.000 0.872 286 S HN 1.591 nan 8.310 nan 0.000 0.456 287 G N 1.307 110.289 108.800 0.303 0.000 2.408 287 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 287 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 287 G C 1.374 176.494 174.900 0.366 0.000 1.150 287 G CA 0.716 46.016 45.100 0.334 0.000 0.776 287 G HN 0.670 nan 8.290 nan 0.000 0.542 288 E N -0.643 119.766 120.200 0.347 0.000 2.047 288 E HA -0.151 4.199 4.350 0.000 0.000 0.191 288 E C 2.051 178.950 176.600 0.497 0.000 0.987 288 E CA 0.985 57.607 56.400 0.370 0.000 0.799 288 E CB -0.292 29.602 29.700 0.322 0.000 0.752 288 E HN 0.564 nan 8.360 nan 0.000 0.449 289 Y N 1.425 121.895 120.300 0.283 0.000 2.097 289 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 289 Y C 2.268 178.251 175.900 0.137 0.000 1.152 289 Y CA 1.721 59.876 58.100 0.092 0.000 1.136 289 Y CB -0.390 37.994 38.460 -0.127 0.000 0.975 289 Y HN -0.002 nan 8.280 nan 0.000 0.498 290 A N 1.206 124.134 122.820 0.181 0.000 1.902 290 A HA -0.210 4.110 4.320 0.000 0.000 0.217 290 A C 2.345 179.954 177.584 0.042 0.000 1.181 290 A CA 2.138 54.218 52.037 0.071 0.000 0.623 290 A CB -1.054 18.028 19.000 0.135 0.000 0.818 290 A HN 0.744 nan 8.150 nan 0.000 0.443 291 M N -2.190 117.484 119.600 0.124 0.000 2.254 291 M HA -0.070 4.410 4.480 0.000 0.000 0.265 291 M C 1.864 178.173 176.300 0.015 0.000 1.066 291 M CA 2.075 57.420 55.300 0.074 0.000 1.123 291 M CB -0.824 31.833 32.600 0.096 0.000 1.388 291 M HN 0.374 nan 8.290 nan 0.000 0.425 292 H N 0.310 119.437 119.070 0.095 0.000 2.307 292 H HA 0.018 4.574 4.556 0.000 0.000 0.303 292 H C 2.059 177.415 175.328 0.048 0.000 1.073 292 H CA 2.272 58.385 56.048 0.109 0.000 1.338 292 H CB -0.163 29.740 29.762 0.235 0.000 1.389 292 H HN 0.303 nan 8.280 nan 0.000 0.503 293 M N 0.210 119.863 119.600 0.088 0.000 2.117 293 M HA -0.026 4.454 4.480 0.000 0.000 0.262 293 M C 2.369 178.628 176.300 -0.068 0.000 1.065 293 M CA 1.602 56.873 55.300 -0.049 0.000 1.114 293 M CB -0.633 31.725 32.600 -0.405 0.000 1.361 293 M HN 0.328 nan 8.290 nan 0.000 0.408 294 G N -0.904 107.844 108.800 -0.086 0.000 2.446 294 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 294 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 294 G C 1.548 176.307 174.900 -0.235 0.000 1.168 294 G CA 1.069 46.084 45.100 -0.140 0.000 0.771 294 G HN 0.642 nan 8.290 nan 0.000 0.551 295 A N 0.544 123.284 122.820 -0.133 0.000 1.930 295 A HA 0.100 4.420 4.320 0.000 0.000 0.217 295 A C 2.405 179.927 177.584 -0.104 0.000 1.175 295 A CA 1.208 53.185 52.037 -0.100 0.000 0.627 295 A CB -0.307 18.756 19.000 0.105 0.000 0.815 295 A HN 0.385 nan 8.150 nan 0.000 0.443 296 I N 0.240 120.781 120.570 -0.048 0.000 2.179 296 I HA -0.330 3.840 4.170 0.000 0.000 0.242 296 I C 2.828 178.896 176.117 -0.082 0.000 1.088 296 I CA 1.827 63.108 61.300 -0.030 0.000 1.357 296 I CB -0.403 37.601 38.000 0.008 0.000 1.051 296 I HN 0.638 nan 8.210 nan 0.000 0.409 297 Q N 0.363 120.093 119.800 -0.117 0.000 2.369 297 Q HA -0.119 4.222 4.340 0.000 0.000 0.206 297 Q C 1.342 177.213 176.000 -0.216 0.000 0.963 297 Q CA 1.182 56.909 55.803 -0.126 0.000 0.894 297 Q CB -0.269 28.411 28.738 -0.097 0.000 0.965 297 Q HN 0.401 nan 8.270 nan 0.000 0.475 298 N N 0.614 119.075 118.700 -0.399 0.000 2.463 298 N HA 0.061 4.801 4.740 0.000 0.000 0.181 298 N C 0.776 176.039 175.510 -0.413 0.000 1.078 298 N CA 1.102 53.773 53.050 -0.632 0.000 0.902 298 N CB 0.616 38.171 38.487 -1.553 0.000 0.970 298 N HN 0.548 nan 8.380 nan 0.000 0.451 299 G N -0.528 108.152 108.800 -0.200 0.000 2.136 299 G HA2 -0.205 3.756 3.960 0.000 0.000 0.242 299 G HA3 -0.205 3.756 3.960 0.000 0.000 0.242 299 G C 0.505 175.514 174.900 0.181 0.000 0.989 299 G CA 0.250 45.351 45.100 0.002 0.000 0.682 299 G HN 0.263 nan 8.290 nan 0.000 0.522 300 W N -0.373 120.924 121.300 -0.005 0.000 2.576 300 W HA 0.540 5.201 4.660 0.000 0.000 0.275 300 W C 1.335 177.846 176.519 -0.014 0.000 1.241 300 W CA 0.176 57.514 57.345 -0.011 0.000 1.328 300 W CB -0.156 29.294 29.460 -0.016 0.000 1.092 300 W HN 0.217 nan 8.180 nan 0.000 0.586 301 L N -0.480 120.863 121.223 0.200 0.000 2.388 301 L HA 0.661 5.001 4.340 0.000 0.000 0.264 301 L C 0.252 177.159 176.870 0.062 0.000 0.998 301 L CA -1.148 53.757 54.840 0.109 0.000 0.817 301 L CB 1.511 43.626 42.059 0.094 0.000 1.338 301 L HN -0.345 nan 8.230 nan 0.000 0.414 302 A N 1.029 123.873 122.820 0.040 0.000 2.332 302 A HA 0.238 4.558 4.320 0.000 0.000 0.258 302 A C 0.867 178.451 177.584 0.000 0.000 1.087 302 A CA -0.173 51.876 52.037 0.019 0.000 0.802 302 A CB 0.300 19.308 19.000 0.012 0.000 1.042 302 A HN 0.926 nan 8.150 nan 0.000 0.489 303 E N 0.647 120.840 120.200 -0.012 0.000 2.267 303 E HA -0.184 4.166 4.350 0.000 0.000 0.197 303 E C 2.003 178.561 176.600 -0.069 0.000 0.998 303 E CA 1.388 57.764 56.400 -0.040 0.000 0.830 303 E CB -0.150 29.535 29.700 -0.024 0.000 0.751 303 E HN 0.861 nan 8.360 nan 0.000 0.491 304 S N 0.690 116.364 115.700 -0.044 0.000 2.465 304 S HA -0.153 4.317 4.470 0.000 0.000 0.241 304 S C 2.237 176.796 174.600 -0.067 0.000 1.000 304 S CA 1.102 59.271 58.200 -0.051 0.000 0.964 304 S CB -0.723 62.460 63.200 -0.029 0.000 0.763 304 S HN 0.288 nan 8.310 nan 0.000 0.512 305 V N -0.060 119.821 119.914 -0.055 0.000 2.594 305 V HA -0.047 4.074 4.120 0.000 0.000 0.253 305 V C 2.095 178.103 176.094 -0.144 0.000 1.069 305 V CA 1.241 63.520 62.300 -0.036 0.000 1.082 305 V CB -1.139 30.730 31.823 0.076 0.000 0.680 305 V HN 0.511 nan 8.190 nan 0.000 0.469 306 I N -0.378 120.028 120.570 -0.273 0.000 2.127 306 I HA -0.182 3.988 4.170 0.000 0.000 0.241 306 I C 2.669 178.619 176.117 -0.278 0.000 1.075 306 I CA 1.668 62.672 61.300 -0.494 0.000 1.334 306 I CB -0.492 37.089 38.000 -0.697 0.000 1.040 306 I HN 0.286 nan 8.210 nan 0.000 0.405 307 L N 0.794 121.914 121.223 -0.172 0.000 2.083 307 L HA -0.220 4.120 4.340 0.000 0.000 0.209 307 L C 2.465 179.280 176.870 -0.091 0.000 1.083 307 L CA 1.877 56.658 54.840 -0.099 0.000 0.752 307 L CB -1.014 41.004 42.059 -0.067 0.000 0.899 307 L HN 0.391 nan 8.230 nan 0.000 0.433 308 E N -0.600 119.541 120.200 -0.098 0.000 2.077 308 E HA -0.216 4.134 4.350 0.000 0.000 0.193 308 E C 2.245 178.766 176.600 -0.131 0.000 0.989 308 E CA 1.613 57.958 56.400 -0.091 0.000 0.800 308 E CB 0.168 29.829 29.700 -0.066 0.000 0.746 308 E HN 0.584 nan 8.360 nan 0.000 0.452 309 S N 0.260 115.861 115.700 -0.165 0.000 2.383 309 S HA -0.120 4.350 4.470 0.000 0.000 0.227 309 S C 2.051 176.477 174.600 -0.291 0.000 1.026 309 S CA 0.853 58.904 58.200 -0.249 0.000 0.981 309 S CB -0.435 62.580 63.200 -0.309 0.000 0.818 309 S HN 0.298 nan 8.310 nan 0.000 0.472 310 L N 0.943 122.116 121.223 -0.083 0.000 2.131 310 L HA -0.007 4.333 4.340 0.000 0.000 0.206 310 L C 2.930 179.833 176.870 0.055 0.000 1.087 310 L CA 1.327 56.239 54.840 0.120 0.000 0.767 310 L CB -1.162 40.968 42.059 0.119 0.000 0.917 310 L HN 0.334 nan 8.230 nan 0.000 0.441 311 T N 0.257 114.790 114.554 -0.035 0.000 2.759 311 T HA -0.192 4.158 4.350 0.000 0.000 0.269 311 T C 2.066 176.721 174.700 -0.074 0.000 1.042 311 T CA 1.308 63.384 62.100 -0.040 0.000 1.140 311 T CB -0.216 68.621 68.868 -0.051 0.000 0.864 311 T HN 0.442 nan 8.240 nan 0.000 0.455 312 A N 1.173 123.886 122.820 -0.178 0.000 1.917 312 A HA -0.085 4.235 4.320 0.000 0.000 0.219 312 A C 1.927 179.395 177.584 -0.194 0.000 1.182 312 A CA 1.554 53.446 52.037 -0.243 0.000 0.633 312 A CB -1.025 17.739 19.000 -0.393 0.000 0.819 312 A HN 0.468 nan 8.150 nan 0.000 0.448 313 F N 0.339 120.275 119.950 -0.023 0.000 2.134 313 F HA -0.128 4.399 4.527 0.000 0.000 0.299 313 F C 2.352 178.126 175.800 -0.043 0.000 1.097 313 F CA 1.499 59.484 58.000 -0.025 0.000 1.264 313 F CB -0.301 38.684 39.000 -0.025 0.000 1.001 313 F HN 0.065 nan 8.300 nan 0.000 0.479 314 K N 0.247 120.723 120.400 0.125 0.000 2.026 314 K HA -0.146 4.174 4.320 0.000 0.000 0.208 314 K C 2.212 178.821 176.600 0.014 0.000 1.048 314 K CA 1.089 57.401 56.287 0.042 0.000 0.929 314 K CB -0.750 31.761 32.500 0.017 0.000 0.713 314 K HN 0.216 nan 8.250 nan 0.000 0.439 315 R N 0.764 121.262 120.500 -0.002 0.000 2.105 315 R HA -0.077 4.263 4.340 0.000 0.000 0.239 315 R C 1.936 178.231 176.300 -0.009 0.000 1.135 315 R CA 1.428 57.517 56.100 -0.018 0.000 0.967 315 R CB -0.153 30.123 30.300 -0.039 0.000 0.861 315 R HN 0.163 nan 8.270 nan 0.000 0.442 316 A N -0.685 122.140 122.820 0.008 0.000 2.168 316 A HA 0.125 4.445 4.320 0.000 0.000 0.215 316 A C 1.385 178.991 177.584 0.036 0.000 1.152 316 A CA 1.142 53.194 52.037 0.025 0.000 0.716 316 A CB -0.060 18.973 19.000 0.054 0.000 0.794 316 A HN 0.612 nan 8.150 nan 0.000 0.465 317 G N -2.765 106.051 108.800 0.026 0.000 2.183 317 G HA2 0.221 4.181 3.960 0.000 0.000 0.168 317 G HA3 0.221 4.181 3.960 0.000 0.000 0.168 317 G C 0.271 175.158 174.900 -0.022 0.000 1.008 317 G CA 0.021 45.124 45.100 0.006 0.000 0.677 317 G HN 1.409 nan 8.290 nan 0.000 0.498 318 A N 0.287 123.097 122.820 -0.016 0.000 2.401 318 A HA 0.586 4.906 4.320 0.000 0.000 0.259 318 A C 1.043 178.499 177.584 -0.212 0.000 1.103 318 A CA 0.599 52.568 52.037 -0.114 0.000 0.789 318 A CB 0.375 19.332 19.000 -0.072 0.000 1.035 318 A HN 0.167 nan 8.150 nan 0.000 0.491 319 D N 1.312 121.457 120.400 -0.425 0.000 2.305 319 D HA 0.164 4.804 4.640 0.000 0.000 0.206 319 D C 0.825 176.770 176.300 -0.591 0.000 0.974 319 D CA 1.553 55.254 54.000 -0.498 0.000 0.871 319 D CB 0.510 40.946 40.800 -0.606 0.000 0.947 319 D HN 0.712 nan 8.370 nan 0.000 0.516 320 G N 0.170 108.496 108.800 -0.791 0.000 2.698 320 G HA2 0.569 4.529 3.960 0.000 0.000 0.293 320 G HA3 0.569 4.529 3.960 0.000 0.000 0.293 320 G C -1.578 173.196 174.900 -0.210 0.000 1.437 320 G CA -0.634 44.238 45.100 -0.379 0.000 0.852 320 G HN -0.015 nan 8.290 nan 0.000 0.499 321 I N 0.692 121.176 120.570 -0.142 0.000 2.478 321 I HA 0.297 4.467 4.170 0.000 0.000 0.287 321 I C -0.849 175.095 176.117 -0.289 0.000 1.042 321 I CA -0.673 60.462 61.300 -0.274 0.000 1.067 321 I CB 2.162 40.000 38.000 -0.270 0.000 1.233 321 I HN 0.151 nan 8.210 nan 0.000 0.431 322 L N 5.606 126.567 121.223 -0.438 0.000 2.315 322 L HA 0.516 4.856 4.340 0.000 0.000 0.283 322 L C 0.371 176.865 176.870 -0.626 0.000 1.089 322 L CA 0.426 54.863 54.840 -0.671 0.000 0.833 322 L CB 0.889 42.234 42.059 -1.191 0.000 1.170 322 L HN 0.600 nan 8.230 nan 0.000 0.442 323 T N 1.452 115.709 114.554 -0.494 0.000 3.032 323 T HA 0.357 4.707 4.350 0.000 0.000 0.312 323 T C 0.559 175.050 174.700 -0.348 0.000 1.078 323 T CA -0.386 61.545 62.100 -0.281 0.000 1.028 323 T CB 0.484 69.353 68.868 0.001 0.000 1.091 323 T HN 0.383 nan 8.240 nan 0.000 0.457 324 Y N 2.944 123.159 120.300 -0.141 0.000 2.574 324 Y HA 0.170 4.720 4.550 0.000 0.000 0.294 324 Y C 1.280 177.037 175.900 -0.239 0.000 1.142 324 Y CA 0.402 58.289 58.100 -0.354 0.000 1.314 324 Y CB -0.273 37.716 38.460 -0.785 0.000 0.991 324 Y HN 0.635 nan 8.280 nan 0.000 0.555 325 F N -0.879 119.202 119.950 0.218 0.000 2.773 325 F HA 0.215 4.742 4.527 0.000 0.000 0.304 325 F C 2.081 177.916 175.800 0.060 0.000 1.129 325 F CA -0.121 58.002 58.000 0.206 0.000 1.378 325 F CB -0.732 38.388 39.000 0.201 0.000 1.095 325 F HN 0.028 nan 8.300 nan 0.000 0.565 326 A N 0.367 123.241 122.820 0.091 0.000 1.892 326 A HA -0.274 4.046 4.320 0.000 0.000 0.218 326 A C 2.421 180.012 177.584 0.012 0.000 1.188 326 A CA 2.021 54.049 52.037 -0.015 0.000 0.631 326 A CB -0.577 18.313 19.000 -0.184 0.000 0.822 326 A HN 0.356 nan 8.150 nan 0.000 0.447 327 K N -0.813 119.599 120.400 0.019 0.000 2.025 327 K HA -0.216 4.104 4.320 0.000 0.000 0.207 327 K C 2.363 179.048 176.600 0.141 0.000 1.049 327 K CA 1.701 58.052 56.287 0.105 0.000 0.933 327 K CB -0.222 32.406 32.500 0.213 0.000 0.714 327 K HN 0.614 nan 8.250 nan 0.000 0.438 328 Q N -0.167 119.743 119.800 0.184 0.000 2.084 328 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 328 Q C 1.867 177.933 176.000 0.109 0.000 0.978 328 Q CA 1.634 57.539 55.803 0.170 0.000 0.844 328 Q CB -0.153 28.732 28.738 0.246 0.000 0.898 328 Q HN 0.444 nan 8.270 nan 0.000 0.426 329 A N 0.556 123.441 122.820 0.109 0.000 1.902 329 A HA -0.115 4.206 4.320 0.000 0.000 0.217 329 A C 2.266 179.877 177.584 0.045 0.000 1.181 329 A CA 1.625 53.696 52.037 0.056 0.000 0.623 329 A CB -1.010 18.026 19.000 0.060 0.000 0.818 329 A HN 0.540 nan 8.150 nan 0.000 0.443 330 A N -0.210 122.641 122.820 0.052 0.000 1.933 330 A HA -0.187 4.133 4.320 0.000 0.000 0.218 330 A C 1.913 179.527 177.584 0.050 0.000 1.175 330 A CA 1.720 53.784 52.037 0.044 0.000 0.628 330 A CB -0.542 18.486 19.000 0.047 0.000 0.814 330 A HN 0.647 nan 8.150 nan 0.000 0.444 331 E N -0.883 119.355 120.200 0.064 0.000 2.077 331 E HA -0.240 4.110 4.350 0.000 0.000 0.193 331 E C 2.271 178.896 176.600 0.042 0.000 0.989 331 E CA 1.280 57.715 56.400 0.059 0.000 0.800 331 E CB -0.162 29.582 29.700 0.073 0.000 0.746 331 E HN 0.771 nan 8.360 nan 0.000 0.452 332 Q N 0.546 120.368 119.800 0.037 0.000 2.167 332 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 332 Q C 2.186 178.196 176.000 0.017 0.000 0.970 332 Q CA 0.831 56.647 55.803 0.022 0.000 0.855 332 Q CB 0.100 28.844 28.738 0.010 0.000 0.911 332 Q HN 0.307 nan 8.270 nan 0.000 0.438 333 L N -0.198 121.036 121.223 0.019 0.000 2.109 333 L HA -0.105 4.235 4.340 0.000 0.000 0.207 333 L C 2.711 179.591 176.870 0.018 0.000 1.086 333 L CA 0.836 55.685 54.840 0.015 0.000 0.760 333 L CB -0.344 41.723 42.059 0.014 0.000 0.910 333 L HN 0.159 nan 8.230 nan 0.000 0.437 334 R N 0.673 121.187 120.500 0.023 0.000 2.115 334 R HA -0.155 4.185 4.340 0.000 0.000 0.230 334 R C 2.523 178.836 176.300 0.021 0.000 1.111 334 R CA 1.412 57.526 56.100 0.024 0.000 0.976 334 R CB 0.034 30.352 30.300 0.030 0.000 0.870 334 R HN 0.439 nan 8.270 nan 0.000 0.445 335 R N -1.260 119.253 120.500 0.021 0.000 2.090 335 R HA 0.206 4.546 4.340 0.000 0.000 0.219 335 R C 0.715 177.024 176.300 0.015 0.000 1.100 335 R CA 0.975 57.085 56.100 0.018 0.000 0.991 335 R CB 0.137 30.448 30.300 0.019 0.000 0.893 335 R HN 0.186 nan 8.270 nan 0.000 0.443 336 G N 0.000 108.808 108.800 0.013 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925