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 1key_1_B DATA FIRST_RESID -3 DATA SEQUENCE FATXMSVSEI FVELQGFLAA EQDIREEIRK VVQSLEQTAR EILTLLQGVH DATA SEQUENCE QGTGFQDIPK RCLKAREHFS TVKTHLTSLK TKFPAEQYYR FHEHWRFVLQ DATA SEQUENCE RLVFLAAFVV YLETETLVTR EAVTEILGIE PDREKGFHLD VEDYLSGVLI DATA SEQUENCE LASELSRLSV NSVTAGDYSR PLHISTFINE LDSGFRLLNL KNDSLRKRYD DATA SEQUENCE GLKYDVKKVE EVVYDLSIRG FN 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.810 175.800 0.016 0.000 0.967 -3 F CA 0.000 58.011 58.000 0.018 0.000 1.383 -3 F CB 0.000 39.012 39.000 0.019 0.000 1.145 -2 A N 0.811 123.723 122.820 0.152 0.000 4.704 -2 A HA -0.173 4.146 4.320 -0.001 0.000 0.304 -2 A C 0.577 178.221 177.584 0.100 0.000 2.046 -2 A CA 2.159 54.236 52.037 0.066 0.000 0.733 -2 A CB -2.575 16.439 19.000 0.023 0.000 1.269 -2 A HN 1.387 nan 8.150 nan 0.000 0.382 2 S N -0.221 115.515 115.700 0.060 0.000 2.616 2 S HA 0.479 4.949 4.470 -0.001 0.000 0.277 2 S C 0.735 175.393 174.600 0.096 0.000 1.234 2 S CA -0.771 57.470 58.200 0.067 0.000 1.028 2 S CB 1.302 64.536 63.200 0.057 0.000 0.988 2 S HN 0.498 nan 8.310 nan 0.000 0.522 3 V N 2.431 122.415 119.914 0.116 0.000 2.324 3 V HA -0.179 3.940 4.120 -0.001 0.000 0.250 3 V C 2.889 179.140 176.094 0.261 0.000 1.060 3 V CA 2.458 64.879 62.300 0.201 0.000 1.042 3 V CB -1.407 30.517 31.823 0.167 0.000 0.650 3 V HN 1.015 nan 8.190 nan 0.000 0.450 4 S N -0.759 115.033 115.700 0.152 0.000 2.359 4 S HA -0.260 4.209 4.470 -0.001 0.000 0.224 4 S C 1.986 176.667 174.600 0.134 0.000 1.035 4 S CA 2.076 60.354 58.200 0.131 0.000 1.018 4 S CB -0.234 63.005 63.200 0.066 0.000 0.876 4 S HN 0.727 nan 8.310 nan 0.000 0.448 5 E N 0.539 120.796 120.200 0.095 0.000 2.085 5 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 5 E C 1.981 178.618 176.600 0.061 0.000 0.994 5 E CA 1.482 57.920 56.400 0.064 0.000 0.801 5 E CB -0.228 29.501 29.700 0.048 0.000 0.743 5 E HN 0.538 nan 8.360 nan 0.000 0.453 6 I N -0.129 120.484 120.570 0.072 0.000 2.127 6 I HA -0.281 3.889 4.170 -0.001 0.000 0.241 6 I C 1.827 177.913 176.117 -0.052 0.000 1.075 6 I CA 1.217 62.512 61.300 -0.009 0.000 1.334 6 I CB -0.195 37.769 38.000 -0.060 0.000 1.040 6 I HN 0.090 nan 8.210 nan 0.000 0.405 7 F N -0.411 119.555 119.950 0.027 0.000 2.234 7 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 7 F C 2.413 178.214 175.800 0.002 0.000 1.087 7 F CA 1.205 59.219 58.000 0.023 0.000 1.340 7 F CB -0.599 38.413 39.000 0.020 0.000 1.031 7 F HN -0.115 nan 8.300 nan 0.000 0.500 8 V N -0.057 119.946 119.914 0.147 0.000 2.427 8 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 8 V C 2.192 178.267 176.094 -0.032 0.000 1.051 8 V CA 2.362 64.694 62.300 0.054 0.000 1.048 8 V CB -0.226 31.615 31.823 0.029 0.000 0.666 8 V HN 0.465 nan 8.190 nan 0.000 0.456 9 E N -0.236 119.931 120.200 -0.054 0.000 2.047 9 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 9 E C 2.193 178.632 176.600 -0.269 0.000 0.987 9 E CA 1.760 58.055 56.400 -0.175 0.000 0.799 9 E CB -0.261 29.391 29.700 -0.079 0.000 0.752 9 E HN 0.681 nan 8.360 nan 0.000 0.449 10 L N 0.981 122.177 121.223 -0.044 0.000 2.127 10 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 10 L C 2.883 179.778 176.870 0.042 0.000 1.089 10 L CA 0.841 55.745 54.840 0.106 0.000 0.757 10 L CB -0.541 41.532 42.059 0.023 0.000 0.899 10 L HN 0.270 nan 8.230 nan 0.000 0.434 11 Q N 0.566 120.367 119.800 0.002 0.000 2.181 11 Q HA -0.173 4.166 4.340 -0.001 0.000 0.205 11 Q C 2.067 178.036 176.000 -0.052 0.000 0.980 11 Q CA 1.908 57.719 55.803 0.014 0.000 0.862 11 Q CB -0.378 28.373 28.738 0.023 0.000 0.905 11 Q HN 0.539 nan 8.270 nan 0.000 0.429 12 G N -0.151 108.527 108.800 -0.204 0.000 2.484 12 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.215 12 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.215 12 G C 1.174 175.986 174.900 -0.147 0.000 1.219 12 G CA 0.885 45.826 45.100 -0.265 0.000 0.791 12 G HN 0.329 nan 8.290 nan 0.000 0.550 13 F N 0.723 120.687 119.950 0.023 0.000 2.063 13 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 13 F C 2.706 178.534 175.800 0.047 0.000 1.109 13 F CA 0.516 58.535 58.000 0.033 0.000 1.212 13 F CB -1.139 37.873 39.000 0.020 0.000 0.973 13 F HN -0.038 nan 8.300 nan 0.000 0.480 14 L N 0.032 121.394 121.223 0.232 0.000 2.013 14 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 14 L C 2.611 179.554 176.870 0.121 0.000 1.073 14 L CA 2.203 57.137 54.840 0.156 0.000 0.753 14 L CB -1.971 40.161 42.059 0.122 0.000 0.890 14 L HN 0.249 nan 8.230 nan 0.000 0.432 15 A N -0.793 122.079 122.820 0.088 0.000 1.930 15 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 15 A C 2.507 180.135 177.584 0.073 0.000 1.175 15 A CA 1.636 53.711 52.037 0.063 0.000 0.627 15 A CB -0.522 18.498 19.000 0.032 0.000 0.815 15 A HN 0.428 nan 8.150 nan 0.000 0.443 16 A N -0.281 122.597 122.820 0.097 0.000 1.858 16 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 16 A C 2.037 179.695 177.584 0.122 0.000 1.190 16 A CA 1.781 53.883 52.037 0.108 0.000 0.617 16 A CB -0.666 18.427 19.000 0.155 0.000 0.827 16 A HN 0.628 nan 8.150 nan 0.000 0.443 17 E N -0.632 119.668 120.200 0.167 0.000 2.097 17 E HA -0.319 4.030 4.350 -0.001 0.000 0.196 17 E C 2.219 178.911 176.600 0.153 0.000 1.000 17 E CA 1.659 58.181 56.400 0.202 0.000 0.804 17 E CB -0.173 29.662 29.700 0.224 0.000 0.740 17 E HN 0.759 nan 8.360 nan 0.000 0.454 18 Q N 0.005 119.874 119.800 0.116 0.000 2.170 18 Q HA -0.191 4.148 4.340 -0.001 0.000 0.203 18 Q C 1.408 177.430 176.000 0.037 0.000 0.976 18 Q CA 1.738 57.589 55.803 0.080 0.000 0.858 18 Q CB 0.130 28.908 28.738 0.067 0.000 0.907 18 Q HN 0.284 nan 8.270 nan 0.000 0.433 19 D N 0.266 120.685 120.400 0.033 0.000 2.097 19 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 19 D C 1.852 178.134 176.300 -0.030 0.000 0.984 19 D CA 1.021 55.025 54.000 0.006 0.000 0.826 19 D CB -0.212 40.598 40.800 0.017 0.000 0.973 19 D HN 0.317 nan 8.370 nan 0.000 0.460 20 I N 0.907 121.449 120.570 -0.048 0.000 2.118 20 I HA -0.302 3.867 4.170 -0.001 0.000 0.241 20 I C 2.534 178.509 176.117 -0.238 0.000 1.070 20 I CA 1.287 62.492 61.300 -0.158 0.000 1.327 20 I CB -0.149 37.679 38.000 -0.287 0.000 1.034 20 I HN -0.075 nan 8.210 nan 0.000 0.405 21 R N 0.116 120.495 120.500 -0.201 0.000 2.117 21 R HA -0.195 4.144 4.340 -0.001 0.000 0.243 21 R C 2.272 178.436 176.300 -0.226 0.000 1.143 21 R CA 1.198 57.139 56.100 -0.265 0.000 0.968 21 R CB -0.302 29.948 30.300 -0.085 0.000 0.863 21 R HN 0.355 nan 8.270 nan 0.000 0.444 22 E N 0.641 120.775 120.200 -0.110 0.000 2.031 22 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 22 E C 1.958 178.519 176.600 -0.065 0.000 0.994 22 E CA 1.136 57.495 56.400 -0.070 0.000 0.800 22 E CB 0.032 29.713 29.700 -0.031 0.000 0.752 22 E HN 0.231 nan 8.360 nan 0.000 0.447 23 E N 0.657 120.821 120.200 -0.060 0.000 2.038 23 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 23 E C 2.415 178.997 176.600 -0.029 0.000 1.000 23 E CA 0.621 57.001 56.400 -0.034 0.000 0.803 23 E CB -0.486 29.200 29.700 -0.024 0.000 0.750 23 E HN 0.344 nan 8.360 nan 0.000 0.448 24 I N 1.106 121.643 120.570 -0.055 0.000 2.118 24 I HA -0.353 3.816 4.170 -0.001 0.000 0.241 24 I C 2.678 178.792 176.117 -0.004 0.000 1.070 24 I CA 1.914 63.212 61.300 -0.003 0.000 1.327 24 I CB -0.396 37.571 38.000 -0.055 0.000 1.034 24 I HN 0.112 nan 8.210 nan 0.000 0.405 25 R N 1.626 122.073 120.500 -0.087 0.000 2.120 25 R HA -0.164 4.175 4.340 -0.001 0.000 0.234 25 R C 1.981 178.281 176.300 0.000 0.000 1.123 25 R CA 1.440 57.523 56.100 -0.028 0.000 0.975 25 R CB -0.522 29.751 30.300 -0.046 0.000 0.866 25 R HN 0.241 nan 8.270 nan 0.000 0.446 26 K N 0.482 120.874 120.400 -0.013 0.000 1.978 26 K HA -0.109 4.210 4.320 -0.001 0.000 0.214 26 K C 2.074 178.665 176.600 -0.015 0.000 1.049 26 K CA 2.073 58.355 56.287 -0.009 0.000 0.939 26 K CB -0.370 32.126 32.500 -0.006 0.000 0.721 26 K HN 0.040 nan 8.250 nan 0.000 0.441 27 V N 1.239 121.148 119.914 -0.008 0.000 2.287 27 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 27 V C 2.322 178.383 176.094 -0.055 0.000 1.053 27 V CA 1.620 63.899 62.300 -0.036 0.000 1.027 27 V CB -0.459 31.364 31.823 -0.001 0.000 0.646 27 V HN 0.139 nan 8.190 nan 0.000 0.447 28 V N -0.468 119.462 119.914 0.028 0.000 2.469 28 V HA -0.288 3.831 4.120 -0.001 0.000 0.251 28 V C 2.621 178.739 176.094 0.041 0.000 1.064 28 V CA 1.789 64.138 62.300 0.081 0.000 1.066 28 V CB -0.681 31.251 31.823 0.181 0.000 0.667 28 V HN 0.548 nan 8.190 nan 0.000 0.461 29 Q N -0.544 119.262 119.800 0.010 0.000 2.124 29 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 29 Q C 2.622 178.596 176.000 -0.044 0.000 0.977 29 Q CA 1.992 57.795 55.803 -0.001 0.000 0.850 29 Q CB -0.540 28.194 28.738 -0.007 0.000 0.901 29 Q HN 0.652 nan 8.270 nan 0.000 0.429 30 S N 0.093 115.716 115.700 -0.128 0.000 2.368 30 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 30 S C 1.939 176.406 174.600 -0.223 0.000 1.029 30 S CA 0.590 58.637 58.200 -0.256 0.000 0.988 30 S CB -0.009 62.823 63.200 -0.614 0.000 0.838 30 S HN 0.164 nan 8.310 nan 0.000 0.462 31 L N 2.120 123.236 121.223 -0.178 0.000 1.989 31 L HA -0.045 4.294 4.340 -0.001 0.000 0.211 31 L C 2.489 179.364 176.870 0.008 0.000 1.071 31 L CA 1.957 56.757 54.840 -0.066 0.000 0.749 31 L CB -1.148 40.911 42.059 0.000 0.000 0.890 31 L HN 0.420 nan 8.230 nan 0.000 0.431 32 E N -1.248 118.986 120.200 0.056 0.000 2.209 32 E HA -0.302 4.048 4.350 -0.001 0.000 0.196 32 E C 2.030 178.669 176.600 0.066 0.000 0.993 32 E CA 1.035 57.504 56.400 0.115 0.000 0.819 32 E CB -0.059 29.743 29.700 0.170 0.000 0.745 32 E HN 0.489 nan 8.360 nan 0.000 0.477 33 Q N 0.731 120.543 119.800 0.019 0.000 1.990 33 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 33 Q C 2.093 178.093 176.000 0.000 0.000 0.980 33 Q CA 2.272 58.080 55.803 0.008 0.000 0.832 33 Q CB -0.474 28.258 28.738 -0.011 0.000 0.897 33 Q HN 0.057 nan 8.270 nan 0.000 0.427 34 T N 0.833 115.385 114.554 -0.003 0.000 2.720 34 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 34 T C 1.774 176.419 174.700 -0.092 0.000 1.037 34 T CA 1.457 63.560 62.100 0.005 0.000 1.144 34 T CB -0.767 68.132 68.868 0.051 0.000 0.864 34 T HN 0.499 nan 8.240 nan 0.000 0.444 35 A N 1.831 124.617 122.820 -0.056 0.000 1.892 35 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 35 A C 2.382 179.934 177.584 -0.052 0.000 1.188 35 A CA 1.745 53.745 52.037 -0.061 0.000 0.631 35 A CB -0.572 18.436 19.000 0.013 0.000 0.822 35 A HN 0.429 nan 8.150 nan 0.000 0.447 36 R N -0.461 120.032 120.500 -0.011 0.000 2.073 36 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 36 R C 2.180 178.443 176.300 -0.062 0.000 1.134 36 R CA 1.747 57.846 56.100 -0.001 0.000 0.952 36 R CB -0.385 29.929 30.300 0.023 0.000 0.850 36 R HN 0.726 nan 8.270 nan 0.000 0.433 37 E N 0.364 120.494 120.200 -0.117 0.000 2.110 37 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 37 E C 2.017 178.398 176.600 -0.365 0.000 0.988 37 E CA 1.053 57.327 56.400 -0.210 0.000 0.804 37 E CB -0.124 29.450 29.700 -0.211 0.000 0.745 37 E HN 0.358 nan 8.360 nan 0.000 0.458 38 I N 0.720 121.033 120.570 -0.429 0.000 2.202 38 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 38 I C 2.405 178.407 176.117 -0.193 0.000 1.091 38 I CA 0.454 61.502 61.300 -0.420 0.000 1.368 38 I CB -0.140 37.577 38.000 -0.471 0.000 1.058 38 I HN 0.133 nan 8.210 nan 0.000 0.410 39 L N 0.557 121.721 121.223 -0.099 0.000 2.043 39 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 39 L C 2.458 179.352 176.870 0.040 0.000 1.075 39 L CA 2.173 57.028 54.840 0.026 0.000 0.752 39 L CB -1.086 41.022 42.059 0.081 0.000 0.891 39 L HN 0.197 nan 8.230 nan 0.000 0.432 40 T N 0.033 114.582 114.554 -0.009 0.000 2.622 40 T HA -0.222 4.127 4.350 -0.001 0.000 0.266 40 T C 1.983 176.683 174.700 0.000 0.000 1.047 40 T CA 1.955 64.059 62.100 0.006 0.000 1.159 40 T CB -0.476 68.382 68.868 -0.016 0.000 0.863 40 T HN 0.348 nan 8.240 nan 0.000 0.422 41 L N 0.487 121.679 121.223 -0.051 0.000 2.064 41 L HA -0.182 4.157 4.340 -0.001 0.000 0.216 41 L C 2.487 179.333 176.870 -0.040 0.000 1.077 41 L CA 1.403 56.214 54.840 -0.050 0.000 0.766 41 L CB -0.735 41.274 42.059 -0.084 0.000 0.890 41 L HN 0.295 nan 8.230 nan 0.000 0.435 42 L N -1.444 119.767 121.223 -0.020 0.000 2.131 42 L HA -0.109 4.230 4.340 -0.001 0.000 0.206 42 L C 2.494 179.424 176.870 0.100 0.000 1.087 42 L CA 0.488 55.319 54.840 -0.014 0.000 0.767 42 L CB -0.542 41.547 42.059 0.049 0.000 0.917 42 L HN 0.276 nan 8.230 nan 0.000 0.441 43 Q N 0.526 120.434 119.800 0.179 0.000 2.508 43 Q HA -0.097 4.242 4.340 -0.001 0.000 0.214 43 Q C 2.073 178.155 176.000 0.137 0.000 0.979 43 Q CA 1.123 57.075 55.803 0.248 0.000 0.911 43 Q CB -0.371 28.487 28.738 0.200 0.000 0.969 43 Q HN 0.566 nan 8.270 nan 0.000 0.504 44 G N -0.026 108.798 108.800 0.040 0.000 2.559 44 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.216 44 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.216 44 G C 1.445 176.319 174.900 -0.043 0.000 1.126 44 G CA 0.372 45.478 45.100 0.010 0.000 0.778 44 G HN 0.286 nan 8.290 nan 0.000 0.543 45 V N 0.333 120.143 119.914 -0.174 0.000 2.719 45 V HA -0.060 4.059 4.120 -0.001 0.000 0.252 45 V C 1.781 177.685 176.094 -0.316 0.000 1.065 45 V CA 0.911 62.953 62.300 -0.430 0.000 1.086 45 V CB -0.580 30.770 31.823 -0.787 0.000 0.700 45 V HN 0.449 nan 8.190 nan 0.000 0.467 46 H N 0.185 119.267 119.070 0.020 0.000 2.566 46 H HA 0.263 4.818 4.556 -0.001 0.000 0.280 46 H C 0.598 175.985 175.328 0.098 0.000 1.042 46 H CA 0.305 56.403 56.048 0.084 0.000 1.168 46 H CB 0.293 30.098 29.762 0.073 0.000 1.340 46 H HN 0.357 nan 8.280 nan 0.000 0.597 47 Q N 0.189 120.092 119.800 0.171 0.000 3.484 47 Q HA 0.230 4.569 4.340 -0.001 0.000 0.255 47 Q C 0.986 177.062 176.000 0.127 0.000 0.909 47 Q CA 0.078 55.964 55.803 0.138 0.000 0.774 47 Q CB 1.009 29.809 28.738 0.105 0.000 1.431 47 Q HN 0.601 nan 8.270 nan 0.000 0.423 48 G N 1.719 110.609 108.800 0.150 0.000 2.774 48 G HA2 -0.468 3.491 3.960 -0.001 0.000 0.342 48 G HA3 -0.468 3.491 3.960 -0.001 0.000 0.342 48 G C 0.493 175.477 174.900 0.140 0.000 1.185 48 G CA 1.126 46.301 45.100 0.125 0.000 0.956 48 G HN 0.690 nan 8.290 nan 0.000 0.561 49 T N -0.706 113.905 114.554 0.095 0.000 2.595 49 T HA 0.427 4.776 4.350 -0.001 0.000 0.339 49 T C 2.192 176.955 174.700 0.106 0.000 1.059 49 T CA 2.131 64.283 62.100 0.086 0.000 1.035 49 T CB 0.459 69.359 68.868 0.054 0.000 1.003 49 T HN 2.755 nan 8.240 nan 0.000 0.540 50 G N 0.087 108.936 108.800 0.082 0.000 2.347 50 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.247 50 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.247 50 G C 0.667 175.621 174.900 0.089 0.000 1.037 50 G CA 0.571 45.706 45.100 0.058 0.000 0.622 50 G HN 0.846 nan 8.290 nan 0.000 0.521 51 F N 1.781 121.715 119.950 -0.028 0.000 2.771 51 F HA 0.161 4.688 4.527 -0.001 0.000 0.299 51 F C 2.513 178.290 175.800 -0.039 0.000 1.177 51 F CA 1.192 59.169 58.000 -0.040 0.000 1.450 51 F CB 0.179 39.161 39.000 -0.029 0.000 1.114 51 F HN 0.367 nan 8.300 nan 0.000 0.587 52 Q N -1.140 118.774 119.800 0.190 0.000 2.398 52 Q HA -0.065 4.274 4.340 -0.001 0.000 0.204 52 Q C 0.003 176.039 176.000 0.060 0.000 0.932 52 Q CA 0.482 56.339 55.803 0.090 0.000 0.916 52 Q CB 0.348 29.113 28.738 0.045 0.000 1.024 52 Q HN 0.118 nan 8.270 nan 0.000 0.504 53 D N -0.131 120.299 120.400 0.051 0.000 2.772 53 D HA 0.204 4.843 4.640 -0.001 0.000 0.326 53 D C 0.507 176.800 176.300 -0.011 0.000 1.207 53 D CA -0.153 53.856 54.000 0.014 0.000 0.777 53 D CB 0.006 40.809 40.800 0.004 0.000 1.169 53 D HN 0.046 nan 8.370 nan 0.000 0.506 54 I N 0.906 121.469 120.570 -0.011 0.000 2.208 54 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 54 I C -0.732 175.337 176.117 -0.079 0.000 1.097 54 I CA 1.029 62.285 61.300 -0.074 0.000 1.363 54 I CB -0.774 37.184 38.000 -0.069 0.000 1.051 54 I HN 0.223 nan 8.210 nan 0.000 0.413 55 P HA -0.234 nan 4.420 nan 0.000 0.214 55 P C 1.588 178.862 177.300 -0.043 0.000 1.163 55 P CA 1.562 64.632 63.100 -0.050 0.000 0.889 55 P CB -0.044 31.634 31.700 -0.036 0.000 0.790 56 K N -0.170 120.210 120.400 -0.032 0.000 2.020 56 K HA -0.220 4.100 4.320 -0.001 0.000 0.212 56 K C 2.205 178.788 176.600 -0.029 0.000 1.050 56 K CA 1.765 58.038 56.287 -0.024 0.000 0.929 56 K CB -0.243 32.248 32.500 -0.016 0.000 0.714 56 K HN -0.093 nan 8.250 nan 0.000 0.443 57 R N -0.132 120.339 120.500 -0.047 0.000 2.091 57 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 57 R C 2.580 178.843 176.300 -0.062 0.000 1.136 57 R CA 1.770 57.834 56.100 -0.060 0.000 0.959 57 R CB -0.630 29.609 30.300 -0.102 0.000 0.856 57 R HN 0.346 nan 8.270 nan 0.000 0.437 58 C N 0.687 119.940 119.300 -0.080 0.000 2.413 58 C HA -0.095 4.364 4.460 -0.001 0.000 0.276 58 C C 2.628 177.612 174.990 -0.010 0.000 1.248 58 C CA 0.537 59.515 59.018 -0.066 0.000 1.742 58 C CB -0.924 26.762 27.740 -0.089 0.000 2.017 58 C HN 0.459 nan 8.230 nan 0.000 0.481 59 L N 0.565 121.782 121.223 -0.010 0.000 1.989 59 L HA -0.218 4.122 4.340 -0.001 0.000 0.211 59 L C 2.668 179.559 176.870 0.035 0.000 1.071 59 L CA 1.804 56.650 54.840 0.011 0.000 0.749 59 L CB -0.531 41.528 42.059 -0.000 0.000 0.890 59 L HN 0.432 nan 8.230 nan 0.000 0.431 60 K N -0.293 120.127 120.400 0.032 0.000 2.097 60 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 60 K C 2.140 178.808 176.600 0.114 0.000 1.049 60 K CA 1.281 57.607 56.287 0.065 0.000 0.933 60 K CB -0.298 32.239 32.500 0.061 0.000 0.717 60 K HN 0.290 nan 8.250 nan 0.000 0.442 61 A N 1.792 124.652 122.820 0.066 0.000 1.902 61 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 61 A C 2.082 179.772 177.584 0.178 0.000 1.181 61 A CA 1.165 53.231 52.037 0.048 0.000 0.623 61 A CB -0.317 18.688 19.000 0.008 0.000 0.818 61 A HN 0.126 nan 8.150 nan 0.000 0.443 62 R N -0.797 119.836 120.500 0.221 0.000 2.189 62 R HA -0.105 4.234 4.340 -0.001 0.000 0.223 62 R C 2.019 178.450 176.300 0.218 0.000 1.092 62 R CA 1.358 57.640 56.100 0.303 0.000 0.989 62 R CB -0.168 30.215 30.300 0.140 0.000 0.876 62 R HN 0.690 nan 8.270 nan 0.000 0.457 63 E N -0.187 120.091 120.200 0.130 0.000 2.031 63 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 63 E C 1.643 178.268 176.600 0.041 0.000 0.994 63 E CA 1.543 57.979 56.400 0.059 0.000 0.800 63 E CB -0.100 29.611 29.700 0.018 0.000 0.752 63 E HN 0.354 nan 8.360 nan 0.000 0.447 64 H N -1.087 117.971 119.070 -0.020 0.000 2.319 64 H HA -0.106 4.449 4.556 -0.001 0.000 0.299 64 H C 1.551 176.843 175.328 -0.060 0.000 1.092 64 H CA 1.981 57.980 56.048 -0.082 0.000 1.302 64 H CB -0.362 29.283 29.762 -0.195 0.000 1.373 64 H HN 0.199 nan 8.280 nan 0.000 0.497 65 F N 0.572 120.601 119.950 0.131 0.000 2.440 65 F HA -0.264 4.262 4.527 -0.001 0.000 0.297 65 F C 2.537 178.362 175.800 0.043 0.000 1.077 65 F CA 0.987 59.032 58.000 0.075 0.000 1.462 65 F CB -0.241 38.787 39.000 0.047 0.000 1.101 65 F HN 0.275 nan 8.300 nan 0.000 0.584 66 S N -1.153 114.643 115.700 0.159 0.000 2.371 66 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 66 S C 2.171 176.793 174.600 0.037 0.000 1.029 66 S CA 1.241 59.485 58.200 0.074 0.000 0.978 66 S CB -1.121 62.092 63.200 0.021 0.000 0.833 66 S HN 0.471 nan 8.310 nan 0.000 0.466 67 T N 0.263 114.834 114.554 0.027 0.000 2.904 67 T HA 0.069 4.418 4.350 -0.001 0.000 0.267 67 T C 1.762 176.526 174.700 0.108 0.000 1.059 67 T CA 0.993 63.105 62.100 0.021 0.000 1.137 67 T CB -0.864 68.034 68.868 0.049 0.000 0.879 67 T HN 0.217 nan 8.240 nan 0.000 0.467 68 V N 1.405 121.403 119.914 0.140 0.000 2.594 68 V HA -0.088 4.032 4.120 -0.001 0.000 0.253 68 V C 2.744 178.906 176.094 0.113 0.000 1.069 68 V CA 1.664 64.059 62.300 0.158 0.000 1.082 68 V CB -0.648 31.289 31.823 0.191 0.000 0.680 68 V HN 0.513 nan 8.190 nan 0.000 0.469 69 K N 0.443 120.894 120.400 0.085 0.000 2.062 69 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 69 K C 2.345 178.932 176.600 -0.022 0.000 1.051 69 K CA 1.857 58.163 56.287 0.032 0.000 0.941 69 K CB -0.347 32.172 32.500 0.031 0.000 0.719 69 K HN 0.707 nan 8.250 nan 0.000 0.440 70 T N -1.552 112.972 114.554 -0.049 0.000 2.896 70 T HA -0.077 4.272 4.350 -0.001 0.000 0.263 70 T C 1.757 176.380 174.700 -0.128 0.000 1.050 70 T CA 0.781 62.812 62.100 -0.115 0.000 1.140 70 T CB -0.257 68.503 68.868 -0.179 0.000 0.877 70 T HN 0.149 nan 8.240 nan 0.000 0.457 71 H N 0.844 119.876 119.070 -0.064 0.000 2.428 71 H HA 0.255 4.811 4.556 -0.001 0.000 0.296 71 H C 2.185 177.425 175.328 -0.146 0.000 1.062 71 H CA 0.881 56.881 56.048 -0.080 0.000 1.350 71 H CB -0.144 29.588 29.762 -0.050 0.000 1.403 71 H HN 0.332 nan 8.280 nan 0.000 0.533 72 L N 0.512 121.703 121.223 -0.053 0.000 2.240 72 L HA -0.088 4.251 4.340 -0.001 0.000 0.211 72 L C 2.259 178.932 176.870 -0.328 0.000 1.106 72 L CA 1.388 56.068 54.840 -0.268 0.000 0.793 72 L CB -0.133 41.779 42.059 -0.245 0.000 0.927 72 L HN 0.327 nan 8.230 nan 0.000 0.446 73 T N -4.988 109.453 114.554 -0.187 0.000 3.088 73 T HA -0.066 4.283 4.350 -0.001 0.000 0.259 73 T C 1.901 176.508 174.700 -0.155 0.000 1.122 73 T CA 0.867 62.867 62.100 -0.167 0.000 1.095 73 T CB 0.258 69.063 68.868 -0.104 0.000 0.930 73 T HN 0.180 nan 8.240 nan 0.000 0.508 74 S N 1.154 116.773 115.700 -0.134 0.000 2.341 74 S HA 0.072 4.541 4.470 -0.001 0.000 0.216 74 S C 1.881 176.412 174.600 -0.115 0.000 1.034 74 S CA 0.453 58.596 58.200 -0.095 0.000 0.964 74 S CB -0.553 62.624 63.200 -0.039 0.000 0.882 74 S HN 0.365 nan 8.310 nan 0.000 0.469 75 L N 2.327 123.464 121.223 -0.143 0.000 2.189 75 L HA -0.026 4.314 4.340 -0.001 0.000 0.214 75 L C 2.225 178.985 176.870 -0.184 0.000 1.097 75 L CA 1.892 56.644 54.840 -0.146 0.000 0.764 75 L CB -0.543 41.355 42.059 -0.268 0.000 0.900 75 L HN 0.325 nan 8.230 nan 0.000 0.436 76 K N -1.243 118.969 120.400 -0.313 0.000 2.439 76 K HA -0.103 4.216 4.320 -0.001 0.000 0.197 76 K C 1.622 178.020 176.600 -0.338 0.000 1.041 76 K CA 1.370 57.447 56.287 -0.349 0.000 0.970 76 K CB -0.039 32.302 32.500 -0.265 0.000 0.773 76 K HN 0.631 nan 8.250 nan 0.000 0.479 77 T N -2.346 112.082 114.554 -0.211 0.000 3.044 77 T HA 0.133 4.482 4.350 -0.001 0.000 0.250 77 T C 1.269 175.900 174.700 -0.116 0.000 1.081 77 T CA -0.164 61.844 62.100 -0.154 0.000 1.040 77 T CB 0.219 69.029 68.868 -0.095 0.000 0.962 77 T HN -0.026 nan 8.240 nan 0.000 0.506 78 K N 1.361 121.717 120.400 -0.073 0.000 2.432 78 K HA 0.258 4.577 4.320 -0.001 0.000 0.196 78 K C 0.242 176.884 176.600 0.071 0.000 1.038 78 K CA 0.171 56.465 56.287 0.011 0.000 0.986 78 K CB -0.358 32.175 32.500 0.055 0.000 0.782 78 K HN 0.742 nan 8.250 nan 0.000 0.485 79 F N -0.300 119.626 119.950 -0.039 0.000 2.668 79 F HA 0.515 5.041 4.527 -0.001 0.000 0.309 79 F C -3.061 172.794 175.800 0.091 0.000 1.117 79 F CA -2.859 55.125 58.000 -0.028 0.000 0.951 79 F CB 1.112 40.036 39.000 -0.128 0.000 1.323 79 F HN -0.282 nan 8.300 nan 0.000 0.451 80 P HA 0.204 nan 4.420 nan 0.000 0.281 80 P C 0.465 177.912 177.300 0.245 0.000 1.286 80 P CA 0.202 63.381 63.100 0.132 0.000 0.772 80 P CB 1.258 33.080 31.700 0.204 0.000 0.862 81 A N 5.097 127.937 122.820 0.033 0.000 1.969 81 A HA -0.285 4.034 4.320 -0.001 0.000 0.223 81 A C 1.642 179.486 177.584 0.433 0.000 1.218 81 A CA 2.236 54.401 52.037 0.213 0.000 0.667 81 A CB -1.037 18.042 19.000 0.131 0.000 0.826 81 A HN 0.578 nan 8.150 nan 0.000 0.472 82 E N 0.251 120.649 120.200 0.330 0.000 2.516 82 E HA -0.064 4.285 4.350 -0.001 0.000 0.199 82 E C 1.145 177.972 176.600 0.378 0.000 1.069 82 E CA 0.827 57.415 56.400 0.314 0.000 0.876 82 E CB -0.201 29.623 29.700 0.206 0.000 0.843 82 E HN 0.798 nan 8.360 nan 0.000 0.530 83 Q N -0.593 119.510 119.800 0.504 0.000 2.186 83 Q HA 0.133 4.472 4.340 -0.001 0.000 0.241 83 Q C 0.309 176.601 176.000 0.486 0.000 0.849 83 Q CA -0.329 55.753 55.803 0.464 0.000 1.053 83 Q CB 0.060 29.124 28.738 0.542 0.000 1.146 83 Q HN 0.372 nan 8.270 nan 0.000 0.475 84 Y N 0.349 120.907 120.300 0.430 0.000 2.030 84 Y HA -0.352 4.198 4.550 -0.001 0.000 0.274 84 Y C 1.243 177.117 175.900 -0.043 0.000 1.153 84 Y CA 1.962 60.192 58.100 0.218 0.000 1.115 84 Y CB -0.133 38.332 38.460 0.009 0.000 0.969 84 Y HN 0.173 nan 8.280 nan 0.000 0.488 85 Y N 0.418 120.950 120.300 0.385 0.000 2.716 85 Y HA -0.125 4.424 4.550 -0.001 0.000 0.302 85 Y C 2.494 178.325 175.900 -0.115 0.000 1.160 85 Y CA 1.208 59.380 58.100 0.119 0.000 1.362 85 Y CB -0.394 38.139 38.460 0.121 0.000 0.988 85 Y HN 0.183 nan 8.280 nan 0.000 0.546 86 R N -0.633 119.799 120.500 -0.114 0.000 2.080 86 R HA -0.034 4.305 4.340 -0.001 0.000 0.222 86 R C 0.793 176.664 176.300 -0.716 0.000 1.107 86 R CA 1.305 57.148 56.100 -0.428 0.000 0.980 86 R CB -0.136 29.806 30.300 -0.596 0.000 0.879 86 R HN 0.282 nan 8.270 nan 0.000 0.439 87 F N -0.843 118.882 119.950 -0.375 0.000 2.704 87 F HA 0.136 4.663 4.527 -0.001 0.000 0.304 87 F C 1.886 177.052 175.800 -1.056 0.000 1.094 87 F CA -0.165 57.556 58.000 -0.464 0.000 1.275 87 F CB -0.218 38.569 39.000 -0.355 0.000 1.073 87 F HN 0.130 nan 8.300 nan 0.000 0.586 88 H N 1.697 119.988 119.070 -1.299 0.000 2.414 88 H HA -0.231 4.324 4.556 -0.001 0.000 0.290 88 H C 1.645 176.150 175.328 -1.372 0.000 1.125 88 H CA 2.200 57.161 56.048 -1.812 0.000 1.207 88 H CB 0.184 29.387 29.762 -0.932 0.000 1.356 88 H HN 0.181 nan 8.280 nan 0.000 0.494 89 E N 0.076 119.842 120.200 -0.722 0.000 2.160 89 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 89 E C 2.226 178.502 176.600 -0.539 0.000 0.991 89 E CA 0.652 56.737 56.400 -0.526 0.000 0.810 89 E CB -0.441 29.037 29.700 -0.370 0.000 0.742 89 E HN 0.724 nan 8.360 nan 0.000 0.466 90 H N -1.171 117.611 119.070 -0.479 0.000 2.422 90 H HA -0.168 4.388 4.556 -0.001 0.000 0.298 90 H C 1.640 176.914 175.328 -0.090 0.000 1.098 90 H CA 1.641 57.558 56.048 -0.219 0.000 1.315 90 H CB -0.237 29.461 29.762 -0.107 0.000 1.382 90 H HN 0.430 nan 8.280 nan 0.000 0.523 91 W N 0.567 121.863 121.300 -0.007 0.000 3.005 91 W HA 0.336 4.995 4.660 -0.001 0.000 0.374 91 W C 1.849 178.326 176.519 -0.070 0.000 1.076 91 W CA -1.003 56.343 57.345 0.001 0.000 1.794 91 W CB -0.259 29.238 29.460 0.061 0.000 1.113 91 W HN -0.199 nan 8.180 nan 0.000 0.584 92 R N 0.936 121.290 120.500 -0.243 0.000 2.127 92 R HA -0.274 4.066 4.340 -0.001 0.000 0.228 92 R C 2.037 178.402 176.300 0.108 0.000 1.125 92 R CA 2.608 58.628 56.100 -0.132 0.000 0.904 92 R CB -1.263 28.959 30.300 -0.129 0.000 0.831 92 R HN 0.243 nan 8.270 nan 0.000 0.431 93 F N 1.245 121.207 119.950 0.020 0.000 2.082 93 F HA -0.323 4.203 4.527 -0.001 0.000 0.298 93 F C 1.921 177.782 175.800 0.102 0.000 1.091 93 F CA 2.284 60.317 58.000 0.056 0.000 1.230 93 F CB -0.453 38.565 39.000 0.031 0.000 0.983 93 F HN -0.026 nan 8.300 nan 0.000 0.485 94 V N 0.022 120.008 119.914 0.120 0.000 2.307 94 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 94 V C 2.296 178.417 176.094 0.046 0.000 1.045 94 V CA 1.588 63.912 62.300 0.040 0.000 1.024 94 V CB -1.112 30.838 31.823 0.212 0.000 0.651 94 V HN 0.436 nan 8.190 nan 0.000 0.449 95 L N 0.325 121.650 121.223 0.170 0.000 2.013 95 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 95 L C 2.593 179.557 176.870 0.156 0.000 1.073 95 L CA 2.008 56.978 54.840 0.217 0.000 0.753 95 L CB -0.807 41.459 42.059 0.346 0.000 0.890 95 L HN 0.363 nan 8.230 nan 0.000 0.432 96 Q N -1.409 118.445 119.800 0.090 0.000 2.226 96 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 96 Q C 2.301 178.326 176.000 0.042 0.000 0.975 96 Q CA 0.917 56.760 55.803 0.067 0.000 0.866 96 Q CB -0.135 28.616 28.738 0.022 0.000 0.915 96 Q HN 0.416 nan 8.270 nan 0.000 0.440 97 R N 0.623 121.083 120.500 -0.067 0.000 2.057 97 R HA -0.051 4.289 4.340 -0.001 0.000 0.229 97 R C 2.290 178.688 176.300 0.164 0.000 1.136 97 R CA 0.961 57.063 56.100 0.003 0.000 0.952 97 R CB -0.489 29.690 30.300 -0.201 0.000 0.848 97 R HN 0.289 nan 8.270 nan 0.000 0.430 98 L N 0.382 121.688 121.223 0.138 0.000 2.042 98 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 98 L C 2.547 179.560 176.870 0.240 0.000 1.076 98 L CA 1.017 55.993 54.840 0.226 0.000 0.749 98 L CB -0.614 41.595 42.059 0.250 0.000 0.893 98 L HN -0.025 nan 8.230 nan 0.000 0.432 99 V N 0.024 120.062 119.914 0.207 0.000 2.255 99 V HA -0.341 3.778 4.120 -0.001 0.000 0.247 99 V C 2.300 178.503 176.094 0.182 0.000 1.051 99 V CA 2.316 64.729 62.300 0.189 0.000 1.018 99 V CB -0.703 31.228 31.823 0.180 0.000 0.641 99 V HN 0.446 nan 8.190 nan 0.000 0.445 100 F N 0.648 120.641 119.950 0.072 0.000 2.095 100 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 100 F C 2.004 177.907 175.800 0.172 0.000 1.104 100 F CA 1.742 59.783 58.000 0.067 0.000 1.232 100 F CB -0.597 38.401 39.000 -0.004 0.000 0.987 100 F HN 0.056 nan 8.300 nan 0.000 0.475 101 L N 0.372 121.381 121.223 -0.355 0.000 2.017 101 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 101 L C 2.935 179.865 176.870 0.100 0.000 1.073 101 L CA 1.311 55.984 54.840 -0.278 0.000 0.745 101 L CB -1.431 40.620 42.059 -0.013 0.000 0.894 101 L HN 0.297 nan 8.230 nan 0.000 0.432 102 A N 0.147 123.088 122.820 0.202 0.000 1.908 102 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 102 A C 2.522 180.113 177.584 0.013 0.000 1.181 102 A CA 1.936 53.947 52.037 -0.043 0.000 0.627 102 A CB -0.787 18.086 19.000 -0.212 0.000 0.818 102 A HN 0.420 nan 8.150 nan 0.000 0.445 103 A N -1.509 121.357 122.820 0.077 0.000 1.972 103 A HA -0.006 4.313 4.320 -0.001 0.000 0.219 103 A C 1.999 179.711 177.584 0.212 0.000 1.169 103 A CA 1.609 53.736 52.037 0.149 0.000 0.635 103 A CB -0.628 18.481 19.000 0.182 0.000 0.810 103 A HN 0.613 nan 8.150 nan 0.000 0.446 104 F N 0.593 120.501 119.950 -0.071 0.000 2.146 104 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 104 F C 2.291 178.090 175.800 -0.003 0.000 1.096 104 F CA 1.392 59.352 58.000 -0.067 0.000 1.275 104 F CB -0.659 38.134 39.000 -0.344 0.000 1.008 104 F HN 0.033 nan 8.300 nan 0.000 0.480 105 V N -0.454 119.402 119.914 -0.098 0.000 2.295 105 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 105 V C 2.509 178.538 176.094 -0.109 0.000 1.049 105 V CA 1.670 63.868 62.300 -0.169 0.000 1.024 105 V CB -0.744 31.068 31.823 -0.018 0.000 0.648 105 V HN 0.212 nan 8.190 nan 0.000 0.447 106 V N -1.045 118.850 119.914 -0.032 0.000 2.295 106 V HA -0.313 3.806 4.120 -0.001 0.000 0.246 106 V C 2.190 178.260 176.094 -0.041 0.000 1.049 106 V CA 2.561 64.845 62.300 -0.026 0.000 1.024 106 V CB -0.749 31.090 31.823 0.025 0.000 0.648 106 V HN 0.672 nan 8.190 nan 0.000 0.447 107 Y N 0.153 120.409 120.300 -0.073 0.000 2.224 107 Y HA -0.204 4.346 4.550 -0.001 0.000 0.289 107 Y C 2.191 177.997 175.900 -0.155 0.000 1.146 107 Y CA 1.571 59.594 58.100 -0.129 0.000 1.182 107 Y CB -0.133 38.270 38.460 -0.095 0.000 0.983 107 Y HN 0.154 nan 8.280 nan 0.000 0.524 108 L N -0.158 120.984 121.223 -0.134 0.000 2.093 108 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 108 L C 2.512 179.238 176.870 -0.240 0.000 1.085 108 L CA 1.821 56.527 54.840 -0.223 0.000 0.755 108 L CB -0.448 41.399 42.059 -0.353 0.000 0.904 108 L HN 0.310 nan 8.230 nan 0.000 0.435 109 E N -0.133 119.939 120.200 -0.212 0.000 2.042 109 E HA -0.179 4.170 4.350 -0.001 0.000 0.189 109 E C 1.996 178.477 176.600 -0.198 0.000 0.974 109 E CA 1.682 57.978 56.400 -0.172 0.000 0.806 109 E CB 0.174 29.800 29.700 -0.124 0.000 0.769 109 E HN 0.416 nan 8.360 nan 0.000 0.451 110 T N -2.884 111.537 114.554 -0.221 0.000 3.014 110 T HA 0.145 4.495 4.350 -0.001 0.000 0.250 110 T C 0.504 175.004 174.700 -0.333 0.000 1.060 110 T CA 0.524 62.496 62.100 -0.214 0.000 1.040 110 T CB 0.082 68.873 68.868 -0.127 0.000 0.971 110 T HN 0.324 nan 8.240 nan 0.000 0.497 111 E N 1.219 121.038 120.200 -0.634 0.000 2.868 111 E HA -0.166 4.184 4.350 -0.001 0.000 0.278 111 E C -0.202 176.051 176.600 -0.578 0.000 1.009 111 E CA 0.767 56.510 56.400 -1.095 0.000 0.856 111 E CB -1.859 27.413 29.700 -0.712 0.000 1.428 111 E HN 0.893 nan 8.360 nan 0.000 0.423 112 T N -2.617 111.772 114.554 -0.275 0.000 2.907 112 T HA 0.644 4.993 4.350 -0.001 0.000 0.290 112 T C -0.480 174.353 174.700 0.223 0.000 1.066 112 T CA -1.133 61.004 62.100 0.062 0.000 1.012 112 T CB 1.870 70.785 68.868 0.078 0.000 1.184 112 T HN 0.099 nan 8.240 nan 0.000 0.522 113 L N 2.912 124.406 121.223 0.451 0.000 2.260 113 L HA 0.546 4.886 4.340 -0.001 0.000 0.289 113 L C -0.146 176.908 176.870 0.307 0.000 1.057 113 L CA -0.509 54.622 54.840 0.485 0.000 0.811 113 L CB 0.371 42.775 42.059 0.574 0.000 1.184 113 L HN 0.675 nan 8.230 nan 0.000 0.429 114 V N 3.377 123.449 119.914 0.264 0.000 2.928 114 V HA 0.109 4.229 4.120 -0.001 0.000 0.307 114 V C 1.096 177.355 176.094 0.275 0.000 1.105 114 V CA 0.247 62.673 62.300 0.210 0.000 1.223 114 V CB -0.042 31.895 31.823 0.190 0.000 0.930 114 V HN 0.951 nan 8.190 nan 0.000 0.499 115 T N 1.655 116.308 114.554 0.166 0.000 2.849 115 T HA 0.331 4.680 4.350 -0.001 0.000 0.284 115 T C 0.967 175.687 174.700 0.034 0.000 1.004 115 T CA -0.280 61.871 62.100 0.085 0.000 1.021 115 T CB 1.204 70.078 68.868 0.011 0.000 1.013 115 T HN 0.653 nan 8.240 nan 0.000 0.527 116 R N 0.821 121.127 120.500 -0.324 0.000 2.083 116 R HA -0.136 4.204 4.340 -0.001 0.000 0.237 116 R C 2.331 178.577 176.300 -0.090 0.000 1.137 116 R CA 1.939 57.788 56.100 -0.418 0.000 0.951 116 R CB -0.325 29.540 30.300 -0.725 0.000 0.851 116 R HN 0.856 nan 8.270 nan 0.000 0.434 117 E N 0.367 120.514 120.200 -0.088 0.000 2.110 117 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 117 E C 1.826 178.426 176.600 -0.001 0.000 0.988 117 E CA 1.324 57.705 56.400 -0.031 0.000 0.804 117 E CB -0.458 29.220 29.700 -0.038 0.000 0.745 117 E HN 0.492 nan 8.360 nan 0.000 0.458 118 A N 1.649 124.473 122.820 0.007 0.000 1.969 118 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 118 A C 2.586 180.174 177.584 0.007 0.000 1.169 118 A CA 1.058 53.101 52.037 0.009 0.000 0.635 118 A CB -0.589 18.422 19.000 0.019 0.000 0.810 118 A HN 0.138 nan 8.150 nan 0.000 0.445 119 V N 0.748 120.691 119.914 0.050 0.000 2.407 119 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 119 V C 3.036 179.152 176.094 0.037 0.000 1.055 119 V CA 2.442 64.776 62.300 0.056 0.000 1.049 119 V CB -1.254 30.675 31.823 0.178 0.000 0.662 119 V HN 0.857 nan 8.190 nan 0.000 0.455 120 T N -1.879 112.708 114.554 0.056 0.000 2.821 120 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 120 T C 1.617 176.337 174.700 0.034 0.000 1.046 120 T CA 1.585 63.724 62.100 0.066 0.000 1.139 120 T CB -0.385 68.528 68.868 0.073 0.000 0.871 120 T HN 0.566 nan 8.240 nan 0.000 0.454 121 E N 0.663 120.869 120.200 0.009 0.000 2.204 121 E HA 0.077 4.427 4.350 -0.001 0.000 0.194 121 E C 2.013 178.595 176.600 -0.030 0.000 0.989 121 E CA 0.800 57.197 56.400 -0.006 0.000 0.824 121 E CB -0.242 29.451 29.700 -0.012 0.000 0.756 121 E HN 0.586 nan 8.360 nan 0.000 0.477 122 I N 0.471 120.998 120.570 -0.072 0.000 2.480 122 I HA -0.163 4.006 4.170 -0.001 0.000 0.251 122 I C 1.796 177.852 176.117 -0.101 0.000 1.124 122 I CA 0.696 61.897 61.300 -0.165 0.000 1.444 122 I CB 0.092 37.874 38.000 -0.364 0.000 1.098 122 I HN 0.089 nan 8.210 nan 0.000 0.428 123 L N 0.602 121.812 121.223 -0.022 0.000 2.599 123 L HA 0.163 4.502 4.340 -0.001 0.000 0.230 123 L C 1.567 178.479 176.870 0.071 0.000 1.141 123 L CA 0.596 55.489 54.840 0.087 0.000 0.877 123 L CB -0.594 41.540 42.059 0.124 0.000 1.009 123 L HN 0.509 nan 8.230 nan 0.000 0.447 124 G N 1.154 109.977 108.800 0.039 0.000 2.162 124 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 124 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 124 G C 0.432 175.346 174.900 0.023 0.000 0.976 124 G CA 0.651 45.765 45.100 0.023 0.000 0.655 124 G HN 0.477 nan 8.290 nan 0.000 0.533 125 I N -2.694 117.909 120.570 0.054 0.000 3.674 125 I HA 0.920 5.089 4.170 -0.001 0.000 0.287 125 I C 0.276 176.448 176.117 0.092 0.000 1.270 125 I CA -1.134 60.222 61.300 0.092 0.000 0.949 125 I CB 1.093 39.203 38.000 0.184 0.000 1.474 125 I HN 0.146 nan 8.210 nan 0.000 0.636 126 E N 0.444 120.719 120.200 0.124 0.000 2.369 126 E HA 0.553 4.902 4.350 -0.001 0.000 0.270 126 E C -2.962 173.695 176.600 0.096 0.000 0.909 126 E CA -2.151 54.303 56.400 0.091 0.000 0.775 126 E CB 1.302 31.047 29.700 0.074 0.000 1.270 126 E HN 0.364 nan 8.360 nan 0.000 0.445 127 P HA 0.051 nan 4.420 nan 0.000 0.280 127 P C -0.154 177.149 177.300 0.005 0.000 1.278 127 P CA -0.037 63.081 63.100 0.031 0.000 0.787 127 P CB 0.493 32.196 31.700 0.005 0.000 1.163 128 D N -1.209 119.169 120.400 -0.036 0.000 2.309 128 D HA -0.096 4.544 4.640 -0.001 0.000 0.212 128 D C 0.826 177.072 176.300 -0.090 0.000 0.968 128 D CA 1.093 55.028 54.000 -0.109 0.000 0.882 128 D CB -0.330 40.411 40.800 -0.098 0.000 0.918 128 D HN 0.108 nan 8.370 nan 0.000 0.503 129 R N 1.087 121.559 120.500 -0.046 0.000 4.306 129 R HA 0.328 4.668 4.340 -0.001 0.000 0.266 129 R C -0.471 175.820 176.300 -0.014 0.000 1.624 129 R CA -0.045 56.036 56.100 -0.031 0.000 1.487 129 R CB -0.602 29.684 30.300 -0.023 0.000 1.441 129 R HN 0.261 nan 8.270 nan 0.000 0.750 130 E N 0.300 120.493 120.200 -0.011 0.000 3.064 130 E HA 0.030 4.380 4.350 -0.001 0.000 0.362 130 E C -1.121 175.499 176.600 0.034 0.000 1.042 130 E CA -0.193 56.215 56.400 0.013 0.000 0.686 130 E CB 0.358 30.072 29.700 0.024 0.000 1.368 130 E HN 0.286 nan 8.360 nan 0.000 0.437 131 K N 1.438 121.858 120.400 0.033 0.000 2.438 131 K HA 0.346 4.665 4.320 -0.001 0.000 0.270 131 K C 0.557 177.227 176.600 0.117 0.000 1.095 131 K CA 1.332 57.660 56.287 0.067 0.000 1.174 131 K CB 0.085 32.621 32.500 0.060 0.000 0.830 131 K HN 0.762 nan 8.250 nan 0.000 0.487 132 G N 0.513 109.438 108.800 0.208 0.000 2.601 132 G HA2 0.362 4.322 3.960 -0.001 0.000 0.080 132 G HA3 0.362 4.322 3.960 -0.001 0.000 0.080 132 G C -1.511 173.633 174.900 0.407 0.000 1.046 132 G CA -0.387 44.867 45.100 0.257 0.000 1.143 132 G HN 0.812 nan 8.290 nan 0.000 0.507 133 F N 3.481 123.526 119.950 0.159 0.000 2.411 133 F HA 0.679 5.205 4.527 -0.001 0.000 0.352 133 F C 0.369 176.195 175.800 0.044 0.000 1.123 133 F CA -0.605 57.443 58.000 0.080 0.000 1.044 133 F CB 1.212 40.229 39.000 0.029 0.000 1.135 133 F HN 0.536 nan 8.300 nan 0.000 0.461 134 H N 4.203 123.118 119.070 -0.259 0.000 2.771 134 H HA 0.527 5.082 4.556 -0.001 0.000 0.367 134 H C -1.571 173.714 175.328 -0.071 0.000 1.172 134 H CA -1.507 54.432 56.048 -0.183 0.000 1.186 134 H CB 1.924 31.522 29.762 -0.273 0.000 1.790 134 H HN 0.531 nan 8.280 nan 0.000 0.556 135 L N 2.467 123.792 121.223 0.170 0.000 2.297 135 L HA 0.206 4.545 4.340 -0.001 0.000 0.277 135 L C -0.237 176.769 176.870 0.226 0.000 1.040 135 L CA -0.393 54.583 54.840 0.226 0.000 0.867 135 L CB 0.052 42.246 42.059 0.226 0.000 1.244 135 L HN 0.711 nan 8.230 nan 0.000 0.433 136 D N 2.697 123.266 120.400 0.282 0.000 2.449 136 D HA -0.030 4.609 4.640 -0.001 0.000 0.236 136 D C 1.188 177.630 176.300 0.236 0.000 1.149 136 D CA 0.094 54.258 54.000 0.274 0.000 0.878 136 D CB 1.316 42.332 40.800 0.360 0.000 1.198 136 D HN 0.362 nan 8.370 nan 0.000 0.446 137 V N 2.485 122.499 119.914 0.166 0.000 2.392 137 V HA -0.230 3.889 4.120 -0.001 0.000 0.249 137 V C 2.179 178.406 176.094 0.221 0.000 1.059 137 V CA 2.004 64.403 62.300 0.164 0.000 1.051 137 V CB -0.915 30.956 31.823 0.081 0.000 0.658 137 V HN 0.594 nan 8.190 nan 0.000 0.455 138 E N 0.413 120.726 120.200 0.189 0.000 2.085 138 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 138 E C 1.977 178.710 176.600 0.222 0.000 0.994 138 E CA 1.514 58.024 56.400 0.184 0.000 0.801 138 E CB -0.324 29.467 29.700 0.153 0.000 0.743 138 E HN 0.617 nan 8.360 nan 0.000 0.453 139 D N -1.003 119.557 120.400 0.267 0.000 2.149 139 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 139 D C 1.764 178.219 176.300 0.258 0.000 0.972 139 D CA 0.728 54.890 54.000 0.270 0.000 0.835 139 D CB -0.356 40.645 40.800 0.336 0.000 0.966 139 D HN 0.246 nan 8.370 nan 0.000 0.476 140 Y N 1.317 121.720 120.300 0.173 0.000 2.114 140 Y HA -0.199 4.350 4.550 -0.001 0.000 0.284 140 Y C 2.038 178.040 175.900 0.171 0.000 1.143 140 Y CA 1.098 59.292 58.100 0.157 0.000 1.135 140 Y CB -0.307 38.227 38.460 0.123 0.000 0.980 140 Y HN -0.155 nan 8.280 nan 0.000 0.499 141 L N -0.066 121.302 121.223 0.241 0.000 2.079 141 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 141 L C 2.546 179.535 176.870 0.199 0.000 1.081 141 L CA 1.939 56.915 54.840 0.227 0.000 0.752 141 L CB -1.516 40.730 42.059 0.312 0.000 0.896 141 L HN 0.252 nan 8.230 nan 0.000 0.433 142 S N -0.560 115.226 115.700 0.145 0.000 2.356 142 S HA -0.121 4.348 4.470 -0.001 0.000 0.223 142 S C 1.984 176.606 174.600 0.036 0.000 1.032 142 S CA 1.117 59.369 58.200 0.086 0.000 1.005 142 S CB -0.675 62.579 63.200 0.090 0.000 0.867 142 S HN 0.592 nan 8.310 nan 0.000 0.449 143 G N 0.928 109.753 108.800 0.040 0.000 2.432 143 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.219 143 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.219 143 G C 1.373 176.304 174.900 0.053 0.000 1.135 143 G CA 0.858 45.997 45.100 0.065 0.000 0.767 143 G HN 0.431 nan 8.290 nan 0.000 0.550 144 V N 0.529 120.419 119.914 -0.040 0.000 2.591 144 V HA 0.002 4.121 4.120 -0.001 0.000 0.249 144 V C 2.820 178.961 176.094 0.079 0.000 1.053 144 V CA 0.956 63.264 62.300 0.014 0.000 1.068 144 V CB -0.169 31.619 31.823 -0.059 0.000 0.689 144 V HN 0.337 nan 8.190 nan 0.000 0.462 145 L N -0.682 120.564 121.223 0.040 0.000 2.056 145 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 145 L C 2.328 179.136 176.870 -0.104 0.000 1.078 145 L CA 1.591 56.391 54.840 -0.067 0.000 0.749 145 L CB -0.408 41.575 42.059 -0.127 0.000 0.901 145 L HN 0.263 nan 8.230 nan 0.000 0.433 146 I N -0.412 120.073 120.570 -0.142 0.000 2.179 146 I HA -0.324 3.845 4.170 -0.001 0.000 0.242 146 I C 2.527 178.429 176.117 -0.359 0.000 1.088 146 I CA 1.074 62.167 61.300 -0.345 0.000 1.357 146 I CB -0.281 37.400 38.000 -0.533 0.000 1.051 146 I HN 0.234 nan 8.210 nan 0.000 0.409 147 L N 1.504 122.705 121.223 -0.037 0.000 2.043 147 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 147 L C 2.557 179.452 176.870 0.040 0.000 1.075 147 L CA 2.183 57.136 54.840 0.189 0.000 0.752 147 L CB -0.791 41.465 42.059 0.327 0.000 0.891 147 L HN 0.200 nan 8.230 nan 0.000 0.432 148 A N -1.701 121.133 122.820 0.023 0.000 1.978 148 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 148 A C 2.494 180.055 177.584 -0.038 0.000 1.170 148 A CA 2.019 54.064 52.037 0.014 0.000 0.636 148 A CB -0.981 18.015 19.000 -0.007 0.000 0.810 148 A HN 0.538 nan 8.150 nan 0.000 0.448 149 S N -1.139 114.498 115.700 -0.105 0.000 2.371 149 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 149 S C 2.058 176.578 174.600 -0.133 0.000 1.029 149 S CA 1.472 59.596 58.200 -0.127 0.000 0.978 149 S CB -0.210 62.879 63.200 -0.185 0.000 0.833 149 S HN 0.680 nan 8.310 nan 0.000 0.466 150 E N 1.502 121.591 120.200 -0.185 0.000 2.077 150 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 150 E C 1.859 178.436 176.600 -0.039 0.000 0.989 150 E CA 1.175 57.472 56.400 -0.172 0.000 0.800 150 E CB -0.380 29.159 29.700 -0.268 0.000 0.746 150 E HN 0.473 nan 8.360 nan 0.000 0.452 151 L N 0.519 121.729 121.223 -0.022 0.000 2.201 151 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 151 L C 2.494 179.411 176.870 0.080 0.000 1.105 151 L CA 1.277 56.140 54.840 0.038 0.000 0.775 151 L CB -0.671 41.347 42.059 -0.068 0.000 0.913 151 L HN 0.222 nan 8.230 nan 0.000 0.440 152 S N -0.067 115.660 115.700 0.044 0.000 2.387 152 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 152 S C 2.084 176.724 174.600 0.067 0.000 1.026 152 S CA 0.806 59.040 58.200 0.056 0.000 0.972 152 S CB -0.375 62.842 63.200 0.028 0.000 0.814 152 S HN 0.397 nan 8.310 nan 0.000 0.477 153 R N 0.466 120.989 120.500 0.037 0.000 2.092 153 R HA 0.016 4.356 4.340 -0.001 0.000 0.231 153 R C 2.315 178.731 176.300 0.193 0.000 1.119 153 R CA 1.266 57.382 56.100 0.026 0.000 0.970 153 R CB -0.464 29.750 30.300 -0.143 0.000 0.864 153 R HN 0.441 nan 8.270 nan 0.000 0.440 154 L N 1.051 122.474 121.223 0.334 0.000 2.093 154 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 154 L C 2.288 179.345 176.870 0.311 0.000 1.085 154 L CA 2.205 57.301 54.840 0.428 0.000 0.755 154 L CB -0.496 41.773 42.059 0.351 0.000 0.904 154 L HN 0.340 nan 8.230 nan 0.000 0.435 155 S N -1.898 113.943 115.700 0.234 0.000 2.368 155 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 155 S C 1.972 176.680 174.600 0.179 0.000 1.030 155 S CA 1.356 59.680 58.200 0.207 0.000 0.999 155 S CB -1.250 62.047 63.200 0.162 0.000 0.844 155 S HN 0.235 nan 8.310 nan 0.000 0.459 156 V N 3.513 123.521 119.914 0.156 0.000 2.255 156 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 156 V C 2.441 178.630 176.094 0.159 0.000 1.051 156 V CA 2.420 64.796 62.300 0.126 0.000 1.018 156 V CB -1.293 30.590 31.823 0.100 0.000 0.641 156 V HN 0.600 nan 8.190 nan 0.000 0.445 157 N N -0.337 118.499 118.700 0.226 0.000 2.244 157 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 157 N C 1.975 177.648 175.510 0.273 0.000 1.016 157 N CA 1.217 54.424 53.050 0.262 0.000 0.866 157 N CB -0.157 38.549 38.487 0.364 0.000 0.980 157 N HN 0.343 nan 8.380 nan 0.000 0.430 158 S N 0.377 116.267 115.700 0.317 0.000 2.370 158 S HA -0.106 4.363 4.470 -0.001 0.000 0.226 158 S C 2.187 176.844 174.600 0.095 0.000 1.033 158 S CA 0.852 59.167 58.200 0.193 0.000 1.011 158 S CB -0.255 63.087 63.200 0.235 0.000 0.852 158 S HN 0.120 nan 8.310 nan 0.000 0.457 159 V N 1.567 121.567 119.914 0.143 0.000 2.343 159 V HA -0.173 3.946 4.120 -0.001 0.000 0.247 159 V C 2.815 179.029 176.094 0.200 0.000 1.051 159 V CA 2.135 64.533 62.300 0.164 0.000 1.036 159 V CB -1.298 30.524 31.823 -0.001 0.000 0.654 159 V HN 0.711 nan 8.190 nan 0.000 0.451 160 T N -0.508 114.123 114.554 0.128 0.000 3.007 160 T HA -0.005 4.345 4.350 -0.001 0.000 0.270 160 T C 1.338 176.082 174.700 0.073 0.000 1.107 160 T CA 1.296 63.459 62.100 0.106 0.000 1.118 160 T CB -0.196 68.730 68.868 0.096 0.000 0.889 160 T HN 0.475 nan 8.240 nan 0.000 0.506 161 A N -0.685 122.159 122.820 0.041 0.000 2.379 161 A HA 0.648 4.967 4.320 -0.001 0.000 0.236 161 A C 1.926 179.423 177.584 -0.145 0.000 1.272 161 A CA 0.576 52.583 52.037 -0.051 0.000 0.886 161 A CB -0.920 18.021 19.000 -0.099 0.000 0.962 161 A HN 1.130 nan 8.150 nan 0.000 0.504 162 G N -0.037 108.702 108.800 -0.102 0.000 2.304 162 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.252 162 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.252 162 G C 0.291 174.896 174.900 -0.491 0.000 1.014 162 G CA 0.334 45.223 45.100 -0.352 0.000 0.619 162 G HN 0.625 nan 8.290 nan 0.000 0.525 163 D N 0.548 120.784 120.400 -0.275 0.000 2.346 163 D HA 0.188 4.827 4.640 -0.001 0.000 0.267 163 D C 0.738 177.100 176.300 0.103 0.000 1.320 163 D CA -0.067 53.808 54.000 -0.210 0.000 0.951 163 D CB -0.474 40.110 40.800 -0.361 0.000 1.079 163 D HN 0.578 nan 8.370 nan 0.000 0.509 164 Y N 1.940 122.136 120.300 -0.174 0.000 2.532 164 Y HA 0.018 4.567 4.550 -0.001 0.000 0.283 164 Y C 2.108 177.983 175.900 -0.042 0.000 1.181 164 Y CA -0.639 57.363 58.100 -0.163 0.000 1.256 164 Y CB 0.725 38.965 38.460 -0.366 0.000 1.112 164 Y HN 0.309 nan 8.280 nan 0.000 0.521 165 S N 0.113 115.906 115.700 0.156 0.000 2.502 165 S HA 0.018 4.488 4.470 -0.001 0.000 0.228 165 S C 1.939 176.736 174.600 0.327 0.000 1.061 165 S CA 0.149 58.473 58.200 0.208 0.000 0.935 165 S CB 0.188 63.481 63.200 0.156 0.000 0.809 165 S HN 0.389 nan 8.310 nan 0.000 0.510 166 R N 1.167 121.806 120.500 0.232 0.000 2.081 166 R HA -0.005 4.335 4.340 -0.001 0.000 0.235 166 R C -0.933 175.556 176.300 0.315 0.000 1.131 166 R CA 1.783 58.048 56.100 0.275 0.000 0.960 166 R CB -1.197 29.261 30.300 0.264 0.000 0.856 166 R HN 0.372 nan 8.270 nan 0.000 0.436 167 P HA -0.189 nan 4.420 nan 0.000 0.216 167 P C 0.948 178.361 177.300 0.188 0.000 1.157 167 P CA 1.193 64.407 63.100 0.191 0.000 0.880 167 P CB 0.021 31.792 31.700 0.118 0.000 0.791 168 L N -1.789 119.534 121.223 0.167 0.000 2.046 168 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 168 L C 2.318 179.241 176.870 0.088 0.000 1.077 168 L CA 1.950 56.843 54.840 0.089 0.000 0.747 168 L CB -1.949 40.115 42.059 0.009 0.000 0.896 168 L HN 0.124 nan 8.230 nan 0.000 0.432 169 H N -1.491 117.677 119.070 0.163 0.000 2.423 169 H HA 0.002 4.557 4.556 -0.001 0.000 0.297 169 H C 2.259 177.762 175.328 0.292 0.000 1.075 169 H CA 1.153 57.321 56.048 0.199 0.000 1.342 169 H CB -0.082 29.778 29.762 0.164 0.000 1.395 169 H HN 0.234 nan 8.280 nan 0.000 0.530 170 I N -0.803 120.008 120.570 0.402 0.000 2.286 170 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 170 I C 2.501 178.791 176.117 0.289 0.000 1.104 170 I CA 1.017 62.527 61.300 0.349 0.000 1.397 170 I CB -0.228 37.926 38.000 0.256 0.000 1.072 170 I HN 0.228 nan 8.210 nan 0.000 0.417 171 S N 0.391 116.220 115.700 0.215 0.000 2.356 171 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 171 S C 2.111 176.808 174.600 0.162 0.000 1.032 171 S CA 2.381 60.675 58.200 0.157 0.000 1.005 171 S CB -0.344 62.927 63.200 0.118 0.000 0.867 171 S HN 0.399 nan 8.310 nan 0.000 0.449 172 T N 1.329 115.989 114.554 0.178 0.000 2.684 172 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 172 T C 1.359 176.197 174.700 0.230 0.000 1.036 172 T CA 1.659 63.861 62.100 0.170 0.000 1.148 172 T CB -0.597 68.369 68.868 0.162 0.000 0.863 172 T HN 0.515 nan 8.240 nan 0.000 0.436 173 F N 1.414 121.461 119.950 0.162 0.000 2.102 173 F HA 0.005 4.531 4.527 -0.001 0.000 0.298 173 F C 2.008 177.882 175.800 0.123 0.000 1.105 173 F CA 1.040 59.146 58.000 0.176 0.000 1.239 173 F CB -0.346 38.816 39.000 0.269 0.000 0.991 173 F HN 0.092 nan 8.300 nan 0.000 0.474 174 I N 0.136 120.805 120.570 0.166 0.000 2.493 174 I HA -0.278 3.891 4.170 -0.001 0.000 0.254 174 I C 1.941 178.054 176.117 -0.006 0.000 1.160 174 I CA 0.804 62.120 61.300 0.027 0.000 1.445 174 I CB -0.602 37.453 38.000 0.093 0.000 1.086 174 I HN 0.234 nan 8.210 nan 0.000 0.433 175 N N 0.958 119.677 118.700 0.032 0.000 2.171 175 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 175 N C 1.673 177.186 175.510 0.005 0.000 1.021 175 N CA 1.197 54.263 53.050 0.028 0.000 0.854 175 N CB -0.068 38.447 38.487 0.046 0.000 0.994 175 N HN 0.446 nan 8.380 nan 0.000 0.426 176 E N 0.811 120.995 120.200 -0.026 0.000 2.110 176 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 176 E C 2.058 178.609 176.600 -0.082 0.000 0.988 176 E CA 0.631 57.001 56.400 -0.050 0.000 0.804 176 E CB -0.070 29.595 29.700 -0.057 0.000 0.745 176 E HN 0.322 nan 8.360 nan 0.000 0.458 177 L N 0.907 122.037 121.223 -0.155 0.000 2.093 177 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 177 L C 2.391 179.381 176.870 0.200 0.000 1.085 177 L CA 0.940 55.759 54.840 -0.034 0.000 0.755 177 L CB -0.365 41.650 42.059 -0.074 0.000 0.904 177 L HN 0.113 nan 8.230 nan 0.000 0.435 178 D N -0.284 120.200 120.400 0.140 0.000 2.084 178 D HA -0.221 4.419 4.640 -0.001 0.000 0.194 178 D C 2.372 178.787 176.300 0.192 0.000 0.990 178 D CA 1.760 55.879 54.000 0.198 0.000 0.826 178 D CB 0.020 40.873 40.800 0.088 0.000 0.971 178 D HN 0.111 nan 8.370 nan 0.000 0.453 179 S N -0.895 114.862 115.700 0.095 0.000 2.359 179 S HA -0.117 4.353 4.470 -0.001 0.000 0.224 179 S C 2.202 176.827 174.600 0.041 0.000 1.035 179 S CA 2.107 60.344 58.200 0.062 0.000 1.018 179 S CB -0.961 62.257 63.200 0.030 0.000 0.876 179 S HN 0.419 nan 8.310 nan 0.000 0.448 180 G N 0.023 108.829 108.800 0.010 0.000 2.476 180 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.218 180 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.218 180 G C 1.221 176.037 174.900 -0.140 0.000 1.164 180 G CA 0.975 46.027 45.100 -0.079 0.000 0.768 180 G HN 0.572 nan 8.290 nan 0.000 0.560 181 F N 0.487 120.399 119.950 -0.064 0.000 2.171 181 F HA 0.053 4.579 4.527 -0.001 0.000 0.300 181 F C 2.766 178.425 175.800 -0.234 0.000 1.090 181 F CA 1.364 59.249 58.000 -0.191 0.000 1.293 181 F CB -0.069 38.776 39.000 -0.257 0.000 1.013 181 F HN 0.015 nan 8.300 nan 0.000 0.486 182 R N 0.976 121.528 120.500 0.086 0.000 2.152 182 R HA -0.155 4.184 4.340 -0.001 0.000 0.232 182 R C 1.518 177.818 176.300 -0.000 0.000 1.117 182 R CA 1.204 57.344 56.100 0.066 0.000 0.981 182 R CB -0.369 29.995 30.300 0.107 0.000 0.870 182 R HN 0.372 nan 8.270 nan 0.000 0.451 183 L N -0.674 120.530 121.223 -0.031 0.000 2.672 183 L HA 0.357 4.696 4.340 -0.001 0.000 0.236 183 L C -0.437 176.394 176.870 -0.065 0.000 1.186 183 L CA 0.384 55.199 54.840 -0.041 0.000 0.977 183 L CB 0.190 42.224 42.059 -0.041 0.000 1.203 183 L HN -0.082 nan 8.230 nan 0.000 0.448 184 L N -0.085 121.089 121.223 -0.083 0.000 2.303 184 L HA 0.533 4.872 4.340 -0.001 0.000 0.266 184 L C -0.130 176.702 176.870 -0.062 0.000 1.011 184 L CA -0.654 54.133 54.840 -0.089 0.000 0.818 184 L CB 1.629 43.609 42.059 -0.133 0.000 1.326 184 L HN 0.080 nan 8.230 nan 0.000 0.435 185 N N 2.839 121.512 118.700 -0.046 0.000 3.114 185 N HA 0.286 5.025 4.740 -0.001 0.000 0.289 185 N C -0.630 174.868 175.510 -0.019 0.000 1.519 185 N CA -0.242 52.792 53.050 -0.026 0.000 1.026 185 N CB 0.827 39.303 38.487 -0.019 0.000 1.306 185 N HN 0.428 nan 8.380 nan 0.000 0.495 186 L N 1.224 122.432 121.223 -0.024 0.000 2.628 186 L HA -0.045 4.294 4.340 -0.001 0.000 0.274 186 L C 1.544 178.423 176.870 0.015 0.000 1.209 186 L CA 0.486 55.326 54.840 0.000 0.000 0.930 186 L CB 0.586 42.645 42.059 0.000 0.000 1.183 186 L HN 0.113 nan 8.230 nan 0.000 0.492 187 K N 2.259 122.669 120.400 0.016 0.000 2.306 187 K HA 0.039 4.359 4.320 -0.001 0.000 0.200 187 K C 0.601 177.214 176.600 0.022 0.000 1.083 187 K CA 0.165 56.460 56.287 0.014 0.000 0.959 187 K CB -0.033 32.469 32.500 0.003 0.000 0.994 187 K HN 0.586 nan 8.250 nan 0.000 0.492 188 N N 2.300 121.016 118.700 0.028 0.000 2.365 188 N HA -0.092 4.648 4.740 -0.001 0.000 0.265 188 N C -0.183 175.352 175.510 0.041 0.000 1.288 188 N CA -0.045 53.026 53.050 0.034 0.000 0.869 188 N CB 0.599 39.114 38.487 0.047 0.000 1.071 188 N HN -0.008 nan 8.380 nan 0.000 0.480 189 D N 1.575 121.995 120.400 0.033 0.000 2.117 189 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 189 D C 1.653 177.978 176.300 0.041 0.000 0.987 189 D CA 1.377 55.398 54.000 0.035 0.000 0.829 189 D CB 0.127 40.941 40.800 0.023 0.000 0.961 189 D HN 0.497 nan 8.370 nan 0.000 0.460 190 S N 0.460 116.185 115.700 0.041 0.000 2.359 190 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 190 S C 1.840 176.473 174.600 0.054 0.000 1.035 190 S CA 0.654 58.880 58.200 0.044 0.000 1.018 190 S CB -0.404 62.825 63.200 0.048 0.000 0.876 190 S HN 0.185 nan 8.310 nan 0.000 0.448 191 L N 2.046 123.309 121.223 0.068 0.000 2.056 191 L HA 0.085 4.425 4.340 -0.001 0.000 0.207 191 L C 2.402 179.330 176.870 0.096 0.000 1.078 191 L CA 1.657 56.547 54.840 0.084 0.000 0.749 191 L CB -0.560 41.562 42.059 0.105 0.000 0.901 191 L HN 0.160 nan 8.230 nan 0.000 0.433 192 R N -0.548 120.010 120.500 0.097 0.000 2.127 192 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 192 R C 2.343 178.721 176.300 0.129 0.000 1.134 192 R CA 1.293 57.475 56.100 0.137 0.000 0.975 192 R CB -0.231 30.131 30.300 0.104 0.000 0.865 192 R HN 0.240 nan 8.270 nan 0.000 0.447 193 K N 1.069 121.513 120.400 0.073 0.000 2.025 193 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 193 K C 2.066 178.680 176.600 0.023 0.000 1.049 193 K CA 1.627 57.939 56.287 0.041 0.000 0.933 193 K CB -0.238 32.279 32.500 0.028 0.000 0.714 193 K HN 0.187 nan 8.250 nan 0.000 0.438 194 R N -0.433 120.082 120.500 0.025 0.000 2.096 194 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 194 R C 2.295 178.571 176.300 -0.040 0.000 1.127 194 R CA 1.490 57.585 56.100 -0.008 0.000 0.968 194 R CB -0.500 29.798 30.300 -0.004 0.000 0.861 194 R HN 0.246 nan 8.270 nan 0.000 0.440 195 Y N 1.504 121.706 120.300 -0.163 0.000 2.352 195 Y HA -0.137 4.412 4.550 -0.001 0.000 0.292 195 Y C 1.206 176.994 175.900 -0.187 0.000 1.136 195 Y CA 1.452 59.386 58.100 -0.276 0.000 1.227 195 Y CB -0.102 38.203 38.460 -0.257 0.000 0.991 195 Y HN 0.131 nan 8.280 nan 0.000 0.545 196 D N -0.321 119.908 120.400 -0.286 0.000 2.350 196 D HA -0.068 4.572 4.640 -0.001 0.000 0.216 196 D C 2.104 178.270 176.300 -0.224 0.000 0.968 196 D CA 1.167 54.967 54.000 -0.334 0.000 0.894 196 D CB -0.268 40.463 40.800 -0.116 0.000 0.909 196 D HN 0.575 nan 8.370 nan 0.000 0.520 197 G N 0.480 109.208 108.800 -0.120 0.000 2.603 197 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.214 197 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.214 197 G C 1.604 176.471 174.900 -0.055 0.000 1.140 197 G CA -0.262 44.881 45.100 0.072 0.000 0.800 197 G HN 0.213 nan 8.290 nan 0.000 0.533 198 L N 0.368 121.446 121.223 -0.242 0.000 2.042 198 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 198 L C 2.849 179.572 176.870 -0.245 0.000 1.076 198 L CA 1.716 56.417 54.840 -0.232 0.000 0.749 198 L CB -0.294 41.591 42.059 -0.290 0.000 0.893 198 L HN 0.252 nan 8.230 nan 0.000 0.432 199 K N -0.817 119.330 120.400 -0.422 0.000 2.089 199 K HA -0.257 4.062 4.320 -0.001 0.000 0.210 199 K C 1.871 178.231 176.600 -0.399 0.000 1.048 199 K CA 2.101 58.112 56.287 -0.460 0.000 0.926 199 K CB -0.456 31.640 32.500 -0.673 0.000 0.714 199 K HN 0.372 nan 8.250 nan 0.000 0.448 200 Y N 1.442 121.665 120.300 -0.129 0.000 2.200 200 Y HA -0.163 4.386 4.550 -0.001 0.000 0.290 200 Y C 2.156 178.013 175.900 -0.072 0.000 1.137 200 Y CA 0.790 58.834 58.100 -0.093 0.000 1.163 200 Y CB -0.130 38.273 38.460 -0.094 0.000 0.988 200 Y HN 0.085 nan 8.280 nan 0.000 0.518 201 D N -0.232 120.200 120.400 0.054 0.000 2.144 201 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 201 D C 2.324 178.633 176.300 0.014 0.000 0.984 201 D CA 1.196 55.211 54.000 0.025 0.000 0.834 201 D CB -0.414 40.385 40.800 -0.002 0.000 0.955 201 D HN 0.167 nan 8.370 nan 0.000 0.465 202 V N 1.385 121.287 119.914 -0.019 0.000 2.287 202 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 202 V C 2.546 178.639 176.094 -0.002 0.000 1.053 202 V CA 1.850 64.143 62.300 -0.013 0.000 1.027 202 V CB -0.456 31.339 31.823 -0.046 0.000 0.646 202 V HN 0.176 nan 8.190 nan 0.000 0.447 203 K N 0.379 120.768 120.400 -0.017 0.000 2.009 203 K HA -0.279 4.041 4.320 -0.001 0.000 0.210 203 K C 2.332 178.944 176.600 0.020 0.000 1.049 203 K CA 2.202 58.486 56.287 -0.005 0.000 0.929 203 K CB -0.297 32.203 32.500 0.001 0.000 0.714 203 K HN 0.374 nan 8.250 nan 0.000 0.440 204 K N 0.434 120.856 120.400 0.038 0.000 2.001 204 K HA -0.152 4.167 4.320 -0.001 0.000 0.214 204 K C 1.893 178.523 176.600 0.051 0.000 1.050 204 K CA 1.970 58.283 56.287 0.042 0.000 0.934 204 K CB -0.172 32.354 32.500 0.043 0.000 0.718 204 K HN 0.094 nan 8.250 nan 0.000 0.443 205 V N 1.568 121.516 119.914 0.056 0.000 2.568 205 V HA -0.214 3.906 4.120 -0.001 0.000 0.253 205 V C 2.054 178.194 176.094 0.076 0.000 1.072 205 V CA 1.924 64.268 62.300 0.074 0.000 1.084 205 V CB -0.506 31.369 31.823 0.087 0.000 0.676 205 V HN 0.400 nan 8.190 nan 0.000 0.469 206 E N -0.115 120.122 120.200 0.061 0.000 2.107 206 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 206 E C 2.266 178.919 176.600 0.089 0.000 0.982 206 E CA 1.138 57.578 56.400 0.066 0.000 0.809 206 E CB -0.055 29.667 29.700 0.037 0.000 0.756 206 E HN 0.701 nan 8.360 nan 0.000 0.459 207 E N 0.129 120.369 120.200 0.068 0.000 2.150 207 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 207 E C 2.111 178.804 176.600 0.155 0.000 0.985 207 E CA 0.743 57.200 56.400 0.095 0.000 0.814 207 E CB 0.161 29.881 29.700 0.033 0.000 0.752 207 E HN 0.086 nan 8.360 nan 0.000 0.466 208 V N 0.971 120.948 119.914 0.104 0.000 2.307 208 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 208 V C 2.321 178.460 176.094 0.075 0.000 1.045 208 V CA 1.277 63.624 62.300 0.078 0.000 1.024 208 V CB -0.290 31.570 31.823 0.063 0.000 0.651 208 V HN 0.134 nan 8.190 nan 0.000 0.449 209 V N -0.791 119.180 119.914 0.095 0.000 2.407 209 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 209 V C 2.193 178.354 176.094 0.111 0.000 1.055 209 V CA 2.376 64.729 62.300 0.088 0.000 1.049 209 V CB -0.797 31.083 31.823 0.094 0.000 0.662 209 V HN 0.695 nan 8.190 nan 0.000 0.455 210 Y N 1.452 121.765 120.300 0.022 0.000 2.145 210 Y HA -0.241 4.309 4.550 -0.001 0.000 0.286 210 Y C 2.383 178.294 175.900 0.019 0.000 1.145 210 Y CA 2.052 60.164 58.100 0.019 0.000 1.148 210 Y CB -0.325 38.144 38.460 0.015 0.000 0.981 210 Y HN 0.307 nan 8.280 nan 0.000 0.507 211 D N 0.396 120.860 120.400 0.107 0.000 2.123 211 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 211 D C 2.273 178.543 176.300 -0.050 0.000 0.992 211 D CA 1.769 55.770 54.000 0.003 0.000 0.833 211 D CB -0.369 40.470 40.800 0.064 0.000 0.954 211 D HN 0.430 nan 8.370 nan 0.000 0.455 212 L N 0.267 121.482 121.223 -0.015 0.000 2.072 212 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 212 L C 2.595 179.534 176.870 0.114 0.000 1.079 212 L CA 0.736 55.634 54.840 0.097 0.000 0.752 212 L CB -0.461 41.596 42.059 -0.003 0.000 0.906 212 L HN -0.005 nan 8.230 nan 0.000 0.436 213 S N 0.360 116.052 115.700 -0.014 0.000 2.359 213 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 213 S C 2.041 176.536 174.600 -0.175 0.000 1.035 213 S CA 1.089 59.247 58.200 -0.071 0.000 1.018 213 S CB -0.094 63.060 63.200 -0.076 0.000 0.876 213 S HN 0.215 nan 8.310 nan 0.000 0.448 214 I N 1.163 121.556 120.570 -0.295 0.000 2.286 214 I HA -0.054 4.115 4.170 -0.001 0.000 0.248 214 I C 2.610 178.597 176.117 -0.216 0.000 1.115 214 I CA 1.263 62.373 61.300 -0.316 0.000 1.392 214 I CB -0.954 36.756 38.000 -0.484 0.000 1.065 214 I HN 0.272 nan 8.210 nan 0.000 0.418 215 R N 0.775 121.171 120.500 -0.173 0.000 2.189 215 R HA -0.005 4.334 4.340 -0.001 0.000 0.218 215 R C 0.826 176.841 176.300 -0.474 0.000 1.074 215 R CA 0.966 56.959 56.100 -0.180 0.000 0.991 215 R CB -0.250 30.087 30.300 0.061 0.000 0.883 215 R HN 0.442 nan 8.270 nan 0.000 0.457 216 G N -1.118 107.362 108.800 -0.534 0.000 2.468 216 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.143 216 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.143 216 G C -0.519 173.857 174.900 -0.873 0.000 1.065 216 G CA -0.594 44.129 45.100 -0.628 0.000 0.776 216 G HN 0.155 nan 8.290 nan 0.000 0.486 217 F N 0.258 120.202 119.950 -0.009 0.000 2.810 217 F HA 0.539 5.065 4.527 -0.001 0.000 0.373 217 F C 0.556 176.362 175.800 0.011 0.000 1.174 217 F CA -0.082 57.934 58.000 0.027 0.000 1.141 217 F CB 0.587 39.621 39.000 0.057 0.000 1.420 217 F HN 0.433 nan 8.300 nan 0.000 0.518 218 N N 0.000 118.780 118.700 0.133 0.000 1.763 218 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 218 N CA 0.000 53.100 53.050 0.083 0.000 0.885 218 N CB 0.000 38.510 38.487 0.038 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667