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 2btp_1_A DATA FIRST_RESID -21 DATA SEQUENCE MHHHHHHSSG VDLGTENLYF QSMEKTELIQ KAKLAEQAER YDDMATCMKA DATA SEQUENCE VTEQGAELSN EERNLLSVAY KNVVGGRRSA WRVISSIEQK TXXXXKKLQL DATA SEQUENCE IKDYREKVES ELRSICTTVL ELLDKYLIAN ATNPESKVFY LKMKGDYFRY DATA SEQUENCE LAEVACGDDR KQTIDNSQGA YQEAFDISKK EMQPTHPIRL GLALNFSVFY DATA SEQUENCE YEILNNPELA CTLAKTAFDE AIAELDTLNE DSYKDSTLIM QLLRDNLTLW DATA SEQUENCE TS 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 -21 M HA 0.000 nan 4.480 nan 0.000 0.227 -21 M C 0.000 176.154 176.300 -0.244 0.000 1.140 -21 M CA 0.000 55.129 55.300 -0.284 0.000 0.988 -21 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 -20 H N -0.911 118.111 119.070 -0.079 0.000 2.496 -20 H HA -0.158 4.400 4.556 0.003 0.000 0.296 -20 H C 0.012 175.156 175.328 -0.307 0.000 1.107 -20 H CA 1.817 57.731 56.048 -0.223 0.000 1.263 -20 H CB -1.081 28.467 29.762 -0.357 0.000 1.369 -20 H HN 0.665 nan 8.280 nan 0.000 0.541 -19 H N -0.817 118.233 119.070 -0.033 0.000 2.524 -19 H HA 0.299 4.856 4.556 0.002 0.000 0.297 -19 H C -0.275 175.051 175.328 -0.004 0.000 1.115 -19 H CA -0.259 55.737 56.048 -0.086 0.000 1.027 -19 H CB 0.131 29.681 29.762 -0.353 0.000 1.591 -19 H HN 0.315 nan 8.280 nan 0.000 0.543 -18 H N 0.003 119.104 119.070 0.051 0.000 2.855 -18 H HA 0.439 4.996 4.556 0.002 0.000 0.363 -18 H C -1.084 174.279 175.328 0.059 0.000 1.185 -18 H CA -0.832 55.268 56.048 0.088 0.000 1.174 -18 H CB 1.502 31.366 29.762 0.170 0.000 1.857 -18 H HN 0.305 nan 8.280 nan 0.000 0.565 -17 H N 0.853 119.521 119.070 -0.670 0.000 3.094 -17 H HA 0.229 4.785 4.556 0.001 0.000 0.346 -17 H C -1.477 173.460 175.328 -0.651 0.000 1.238 -17 H CA -0.547 55.238 56.048 -0.438 0.000 1.209 -17 H CB 1.010 30.639 29.762 -0.221 0.000 1.911 -17 H HN 0.867 nan 8.280 nan 0.000 0.540 -16 H N 2.193 121.063 119.070 -0.334 0.000 2.529 -16 H HA 0.238 4.795 4.556 0.002 0.000 0.348 -16 H C -0.062 175.203 175.328 -0.104 0.000 1.079 -16 H CA -0.664 55.331 56.048 -0.089 0.000 1.198 -16 H CB 1.311 31.050 29.762 -0.038 0.000 1.521 -16 H HN 0.420 nan 8.280 nan 0.000 0.514 -15 H N 1.990 121.158 119.070 0.163 0.000 2.652 -15 H HA 0.013 4.570 4.556 0.002 0.000 0.349 -15 H C 0.583 175.974 175.328 0.105 0.000 1.099 -15 H CA 0.336 56.486 56.048 0.170 0.000 1.417 -15 H CB 1.162 31.016 29.762 0.153 0.000 1.457 -15 H HN 0.909 nan 8.280 nan 0.000 0.568 -14 S N 2.751 118.206 115.700 -0.409 0.000 2.426 -14 S HA -0.354 4.117 4.470 0.003 0.000 0.253 -14 S C 2.074 176.617 174.600 -0.095 0.000 1.104 -14 S CA 2.079 60.098 58.200 -0.302 0.000 1.158 -14 S CB -0.821 62.125 63.200 -0.422 0.000 1.043 -14 S HN 0.773 nan 8.310 nan 0.000 0.443 -13 S N 1.288 117.013 115.700 0.041 0.000 2.653 -13 S HA 0.324 4.795 4.470 0.003 0.000 0.233 -13 S C 1.453 176.155 174.600 0.169 0.000 0.970 -13 S CA 0.639 58.964 58.200 0.208 0.000 0.947 -13 S CB -0.957 62.480 63.200 0.396 0.000 0.771 -13 S HN 1.597 nan 8.310 nan 0.000 0.538 -12 G N -0.086 108.805 108.800 0.152 0.000 2.198 -12 G HA2 -0.221 3.741 3.960 0.003 0.000 0.260 -12 G HA3 -0.221 3.741 3.960 0.003 0.000 0.260 -12 G C -0.052 174.944 174.900 0.159 0.000 1.025 -12 G CA 0.212 45.396 45.100 0.139 0.000 0.769 -12 G HN 0.709 nan 8.290 nan 0.000 0.507 -11 V N 0.904 120.935 119.914 0.195 0.000 2.581 -11 V HA 0.704 4.826 4.120 0.003 0.000 0.303 -11 V C 0.170 176.377 176.094 0.189 0.000 1.041 -11 V CA 0.009 62.401 62.300 0.154 0.000 0.907 -11 V CB 1.979 33.856 31.823 0.090 0.000 0.994 -11 V HN 0.606 nan 8.190 nan 0.000 0.442 -10 D N 2.438 122.926 120.400 0.146 0.000 2.585 -10 D HA 0.271 4.913 4.640 0.003 0.000 0.254 -10 D C 0.700 177.009 176.300 0.015 0.000 1.067 -10 D CA -0.789 53.276 54.000 0.109 0.000 1.090 -10 D CB 0.904 41.824 40.800 0.200 0.000 1.408 -10 D HN 0.211 nan 8.370 nan 0.000 0.554 -9 L N -0.305 120.814 121.223 -0.173 0.000 2.456 -9 L HA 0.196 4.538 4.340 0.003 0.000 0.224 -9 L C 0.785 177.699 176.870 0.075 0.000 1.148 -9 L CA 2.234 56.984 54.840 -0.150 0.000 0.825 -9 L CB -1.627 40.188 42.059 -0.406 0.000 0.937 -9 L HN 0.925 nan 8.230 nan 0.000 0.450 -8 G N -1.269 107.649 108.800 0.196 0.000 2.675 -8 G HA2 -0.208 3.754 3.960 0.003 0.000 0.686 -8 G HA3 -0.208 3.754 3.960 0.003 0.000 0.686 -8 G C 0.411 175.382 174.900 0.119 0.000 1.215 -8 G CA -0.013 45.178 45.100 0.152 0.000 0.777 -8 G HN 0.230 nan 8.290 nan 0.000 0.638 -7 T N -3.343 111.156 114.554 -0.093 0.000 3.003 -7 T HA 0.624 4.976 4.350 0.003 0.000 0.261 -7 T C 1.129 175.801 174.700 -0.046 0.000 1.003 -7 T CA 1.565 63.455 62.100 -0.350 0.000 0.917 -7 T CB 0.633 69.124 68.868 -0.629 0.000 1.084 -7 T HN 1.906 nan 8.240 nan 0.000 0.522 -6 E N 2.096 122.313 120.200 0.027 0.000 2.110 -6 E HA 0.525 4.876 4.350 0.003 0.000 0.300 -6 E C -0.131 176.529 176.600 0.100 0.000 1.278 -6 E CA -0.698 55.736 56.400 0.056 0.000 1.365 -6 E CB -1.207 28.521 29.700 0.047 0.000 1.283 -6 E HN 0.948 nan 8.360 nan 0.000 0.490 -5 N N -1.592 117.198 118.700 0.150 0.000 3.046 -5 N HA 0.301 5.043 4.740 0.003 0.000 0.243 -5 N C 0.165 175.786 175.510 0.185 0.000 1.452 -5 N CA -0.830 52.323 53.050 0.172 0.000 0.882 -5 N CB 0.702 39.319 38.487 0.217 0.000 1.425 -5 N HN 0.064 nan 8.380 nan 0.000 0.517 -4 L N -0.075 121.236 121.223 0.147 0.000 2.042 -4 L HA -0.047 4.295 4.340 0.003 0.000 0.210 -4 L C 1.813 178.766 176.870 0.139 0.000 1.076 -4 L CA 1.782 56.693 54.840 0.117 0.000 0.749 -4 L CB -1.015 41.097 42.059 0.089 0.000 0.893 -4 L HN 0.758 nan 8.230 nan 0.000 0.432 -3 Y N -0.398 119.920 120.300 0.030 0.000 2.053 -3 Y HA -0.341 4.211 4.550 0.003 0.000 0.277 -3 Y C 2.254 178.071 175.900 -0.138 0.000 1.159 -3 Y CA 2.219 60.279 58.100 -0.065 0.000 1.125 -3 Y CB -0.917 37.490 38.460 -0.089 0.000 0.969 -3 Y HN 0.218 nan 8.280 nan 0.000 0.492 -2 F N 0.207 120.095 119.950 -0.103 0.000 2.206 -2 F HA -0.165 4.364 4.527 0.003 0.000 0.298 -2 F C 2.478 178.201 175.800 -0.129 0.000 1.090 -2 F CA 1.624 59.502 58.000 -0.203 0.000 1.323 -2 F CB -0.551 38.386 39.000 -0.105 0.000 1.028 -2 F HN 0.104 nan 8.300 nan 0.000 0.492 -1 Q N -0.426 119.442 119.800 0.113 0.000 2.364 -1 Q HA -0.117 4.224 4.340 0.003 0.000 0.207 -1 Q C 1.976 177.980 176.000 0.007 0.000 0.970 -1 Q CA 1.455 57.290 55.803 0.053 0.000 0.888 -1 Q CB -0.201 28.575 28.738 0.062 0.000 0.951 -1 Q HN 0.397 nan 8.270 nan 0.000 0.469 0 S N -1.137 114.549 115.700 -0.024 0.000 2.556 0 S HA 0.190 4.661 4.470 0.003 0.000 0.216 0 S C 0.654 175.212 174.600 -0.071 0.000 0.970 0 S CA -0.277 57.903 58.200 -0.033 0.000 0.912 0 S CB 0.153 63.345 63.200 -0.014 0.000 0.790 0 S HN 0.108 nan 8.310 nan 0.000 0.504 1 M N 2.468 121.998 119.600 -0.116 0.000 2.274 1 M HA 0.320 4.801 4.480 0.003 0.000 0.344 1 M C -0.110 176.149 176.300 -0.068 0.000 1.161 1 M CA -0.203 55.019 55.300 -0.129 0.000 1.126 1 M CB 0.718 33.190 32.600 -0.212 0.000 1.522 1 M HN 0.084 nan 8.290 nan 0.000 0.461 2 E N 2.023 122.190 120.200 -0.055 0.000 2.338 2 E HA 0.042 4.394 4.350 0.003 0.000 0.272 2 E C 0.331 176.913 176.600 -0.030 0.000 1.029 2 E CA -0.026 56.354 56.400 -0.033 0.000 0.872 2 E CB 1.012 30.697 29.700 -0.025 0.000 1.015 2 E HN 0.541 nan 8.360 nan 0.000 0.417 3 K N 1.781 122.169 120.400 -0.021 0.000 2.052 3 K HA -0.264 4.057 4.320 0.003 0.000 0.215 3 K C 1.834 178.426 176.600 -0.013 0.000 1.053 3 K CA 2.556 58.833 56.287 -0.016 0.000 0.934 3 K CB -0.198 32.295 32.500 -0.012 0.000 0.717 3 K HN 0.671 nan 8.250 nan 0.000 0.450 4 T N -1.322 113.225 114.554 -0.012 0.000 2.759 4 T HA -0.182 4.170 4.350 0.003 0.000 0.269 4 T C 1.615 176.309 174.700 -0.010 0.000 1.042 4 T CA 1.585 63.679 62.100 -0.009 0.000 1.140 4 T CB -0.351 68.512 68.868 -0.007 0.000 0.864 4 T HN 0.379 nan 8.240 nan 0.000 0.455 5 E N 1.105 121.295 120.200 -0.017 0.000 2.017 5 E HA -0.036 4.315 4.350 0.003 0.000 0.193 5 E C 2.330 178.919 176.600 -0.020 0.000 0.997 5 E CA 1.304 57.692 56.400 -0.021 0.000 0.804 5 E CB -0.387 29.290 29.700 -0.039 0.000 0.757 5 E HN 0.457 nan 8.360 nan 0.000 0.448 6 L N 0.993 122.202 121.223 -0.023 0.000 2.043 6 L HA -0.242 4.099 4.340 0.003 0.000 0.212 6 L C 2.474 179.344 176.870 0.000 0.000 1.075 6 L CA 0.674 55.509 54.840 -0.008 0.000 0.752 6 L CB -0.384 41.677 42.059 0.003 0.000 0.891 6 L HN 0.238 nan 8.230 nan 0.000 0.432 7 I N -0.411 120.159 120.570 -0.001 0.000 2.252 7 I HA -0.272 3.899 4.170 0.003 0.000 0.245 7 I C 2.537 178.656 176.117 0.003 0.000 1.102 7 I CA 1.554 62.856 61.300 0.003 0.000 1.385 7 I CB -1.027 36.974 38.000 0.002 0.000 1.064 7 I HN 0.407 nan 8.210 nan 0.000 0.414 8 Q N 0.433 120.233 119.800 0.000 0.000 2.119 8 Q HA -0.158 4.184 4.340 0.003 0.000 0.201 8 Q C 2.195 178.196 176.000 0.001 0.000 0.972 8 Q CA 1.123 56.926 55.803 0.001 0.000 0.847 8 Q CB -0.020 28.718 28.738 0.001 0.000 0.903 8 Q HN 0.447 nan 8.270 nan 0.000 0.433 9 K N 0.368 120.769 120.400 0.001 0.000 2.103 9 K HA -0.151 4.170 4.320 0.003 0.000 0.207 9 K C 2.064 178.664 176.600 -0.000 0.000 1.048 9 K CA 1.271 57.560 56.287 0.003 0.000 0.930 9 K CB -0.193 32.308 32.500 0.001 0.000 0.716 9 K HN 0.155 nan 8.250 nan 0.000 0.444 10 A N 1.822 124.643 122.820 0.002 0.000 1.897 10 A HA -0.150 4.172 4.320 0.003 0.000 0.215 10 A C 1.994 179.577 177.584 -0.002 0.000 1.181 10 A CA 1.370 53.407 52.037 0.001 0.000 0.620 10 A CB -0.227 18.780 19.000 0.011 0.000 0.821 10 A HN 0.186 nan 8.150 nan 0.000 0.443 11 K N -0.369 120.032 120.400 0.002 0.000 2.148 11 K HA 0.039 4.361 4.320 0.003 0.000 0.204 11 K C 1.823 178.417 176.600 -0.009 0.000 1.050 11 K CA 0.935 57.224 56.287 0.004 0.000 0.942 11 K CB -0.293 32.212 32.500 0.007 0.000 0.724 11 K HN 0.440 nan 8.250 nan 0.000 0.446 12 L N 0.385 121.600 121.223 -0.014 0.000 1.948 12 L HA -0.220 4.122 4.340 0.003 0.000 0.212 12 L C 2.529 179.368 176.870 -0.051 0.000 1.074 12 L CA 1.377 56.203 54.840 -0.024 0.000 0.753 12 L CB -0.691 41.360 42.059 -0.013 0.000 0.888 12 L HN 0.222 nan 8.230 nan 0.000 0.432 13 A N -0.465 122.319 122.820 -0.059 0.000 1.971 13 A HA -0.344 3.977 4.320 0.003 0.000 0.222 13 A C 2.219 179.682 177.584 -0.202 0.000 1.182 13 A CA 2.414 54.383 52.037 -0.114 0.000 0.649 13 A CB -0.754 18.192 19.000 -0.090 0.000 0.818 13 A HN 0.589 nan 8.150 nan 0.000 0.458 14 E N -1.087 119.037 120.200 -0.127 0.000 2.028 14 E HA -0.241 4.110 4.350 0.003 0.000 0.191 14 E C 2.118 178.652 176.600 -0.110 0.000 0.988 14 E CA 1.253 57.585 56.400 -0.114 0.000 0.799 14 E CB -0.166 29.547 29.700 0.022 0.000 0.755 14 E HN 0.582 nan 8.360 nan 0.000 0.447 15 Q N 0.003 119.767 119.800 -0.060 0.000 2.152 15 Q HA -0.135 4.207 4.340 0.003 0.000 0.206 15 Q C 1.824 177.781 176.000 -0.072 0.000 0.985 15 Q CA 1.571 57.350 55.803 -0.041 0.000 0.863 15 Q CB -0.523 28.200 28.738 -0.024 0.000 0.904 15 Q HN 0.348 nan 8.270 nan 0.000 0.422 16 A N 0.320 123.073 122.820 -0.112 0.000 2.278 16 A HA 0.016 4.337 4.320 0.003 0.000 0.212 16 A C 0.211 177.678 177.584 -0.195 0.000 1.213 16 A CA 0.240 52.206 52.037 -0.118 0.000 0.840 16 A CB -0.212 18.731 19.000 -0.096 0.000 0.866 16 A HN 0.432 nan 8.150 nan 0.000 0.489 17 E N -1.051 118.956 120.200 -0.322 0.000 2.539 17 E HA -0.225 4.127 4.350 0.003 0.000 0.253 17 E C -0.394 175.764 176.600 -0.736 0.000 1.145 17 E CA 0.542 56.593 56.400 -0.581 0.000 0.738 17 E CB -1.240 28.366 29.700 -0.157 0.000 1.308 17 E HN 0.692 nan 8.360 nan 0.000 0.409 18 R N 0.468 120.598 120.500 -0.618 0.000 2.522 18 R HA 0.205 4.546 4.340 0.003 0.000 0.290 18 R C 0.163 176.237 176.300 -0.377 0.000 1.216 18 R CA -0.252 55.623 56.100 -0.375 0.000 1.250 18 R CB 0.247 30.435 30.300 -0.186 0.000 1.143 18 R HN 0.152 nan 8.270 nan 0.000 0.553 19 Y N 0.103 120.346 120.300 -0.095 0.000 2.475 19 Y HA -0.093 4.460 4.550 0.004 0.000 0.289 19 Y C 1.543 177.311 175.900 -0.220 0.000 1.121 19 Y CA 0.542 58.565 58.100 -0.130 0.000 1.257 19 Y CB 0.174 38.572 38.460 -0.104 0.000 1.026 19 Y HN 0.397 nan 8.280 nan 0.000 0.555 20 D N 0.450 120.747 120.400 -0.171 0.000 2.104 20 D HA -0.176 4.465 4.640 0.003 0.000 0.194 20 D C 1.536 177.615 176.300 -0.368 0.000 0.994 20 D CA 1.683 55.400 54.000 -0.472 0.000 0.830 20 D CB -0.339 39.920 40.800 -0.903 0.000 0.959 20 D HN 0.294 nan 8.370 nan 0.000 0.452 21 D N 0.023 120.330 120.400 -0.154 0.000 2.104 21 D HA -0.134 4.507 4.640 0.003 0.000 0.194 21 D C 2.049 178.348 176.300 -0.002 0.000 0.994 21 D CA 0.564 54.598 54.000 0.057 0.000 0.830 21 D CB -0.350 40.481 40.800 0.052 0.000 0.959 21 D HN 0.164 nan 8.370 nan 0.000 0.452 22 M N 0.396 119.963 119.600 -0.055 0.000 2.080 22 M HA -0.213 4.269 4.480 0.003 0.000 0.260 22 M C 2.045 178.295 176.300 -0.083 0.000 1.068 22 M CA 1.839 57.114 55.300 -0.041 0.000 1.109 22 M CB -0.018 32.578 32.600 -0.007 0.000 1.342 22 M HN 0.039 nan 8.290 nan 0.000 0.405 23 A N -0.024 122.680 122.820 -0.194 0.000 1.873 23 A HA -0.206 4.115 4.320 0.003 0.000 0.218 23 A C 2.069 179.533 177.584 -0.201 0.000 1.193 23 A CA 2.598 54.383 52.037 -0.420 0.000 0.629 23 A CB -1.495 17.049 19.000 -0.761 0.000 0.826 23 A HN 0.606 nan 8.150 nan 0.000 0.447 24 T N -0.526 113.972 114.554 -0.094 0.000 2.665 24 T HA -0.249 4.103 4.350 0.003 0.000 0.268 24 T C 1.907 176.531 174.700 -0.126 0.000 1.035 24 T CA 1.673 63.724 62.100 -0.082 0.000 1.151 24 T CB -0.902 67.972 68.868 0.010 0.000 0.862 24 T HN 0.585 nan 8.240 nan 0.000 0.438 25 C N 1.177 120.456 119.300 -0.035 0.000 2.413 25 C HA -0.060 4.402 4.460 0.003 0.000 0.276 25 C C 2.833 177.814 174.990 -0.016 0.000 1.248 25 C CA 0.597 59.620 59.018 0.007 0.000 1.742 25 C CB -1.027 26.726 27.740 0.022 0.000 2.017 25 C HN 0.489 nan 8.230 nan 0.000 0.481 26 M N 0.593 120.185 119.600 -0.014 0.000 2.193 26 M HA -0.047 4.434 4.480 0.003 0.000 0.265 26 M C 2.127 178.429 176.300 0.004 0.000 1.071 26 M CA 1.278 56.587 55.300 0.015 0.000 1.140 26 M CB -1.479 31.157 32.600 0.061 0.000 1.369 26 M HN 0.447 nan 8.290 nan 0.000 0.423 27 K N 0.606 121.019 120.400 0.023 0.000 2.074 27 K HA -0.162 4.159 4.320 0.003 0.000 0.209 27 K C 1.882 178.398 176.600 -0.140 0.000 1.048 27 K CA 1.884 58.161 56.287 -0.017 0.000 0.926 27 K CB -0.057 32.459 32.500 0.027 0.000 0.713 27 K HN 0.236 nan 8.250 nan 0.000 0.444 28 A N 0.347 123.071 122.820 -0.158 0.000 1.968 28 A HA -0.053 4.269 4.320 0.003 0.000 0.217 28 A C 2.190 179.710 177.584 -0.106 0.000 1.169 28 A CA 1.338 53.282 52.037 -0.156 0.000 0.638 28 A CB -0.363 18.567 19.000 -0.116 0.000 0.812 28 A HN 0.182 nan 8.150 nan 0.000 0.446 29 V N -0.168 119.700 119.914 -0.077 0.000 2.427 29 V HA -0.197 3.924 4.120 0.003 0.000 0.248 29 V C 2.706 178.728 176.094 -0.121 0.000 1.051 29 V CA 2.400 64.659 62.300 -0.067 0.000 1.048 29 V CB -1.117 30.687 31.823 -0.032 0.000 0.666 29 V HN 0.603 nan 8.190 nan 0.000 0.456 30 T N -0.447 114.007 114.554 -0.168 0.000 2.821 30 T HA -0.183 4.168 4.350 0.003 0.000 0.267 30 T C 1.737 176.093 174.700 -0.575 0.000 1.046 30 T CA 1.416 63.348 62.100 -0.280 0.000 1.139 30 T CB -0.228 68.481 68.868 -0.266 0.000 0.871 30 T HN 0.556 nan 8.240 nan 0.000 0.454 31 E N 0.986 120.824 120.200 -0.605 0.000 2.338 31 E HA -0.081 4.270 4.350 0.003 0.000 0.197 31 E C 2.320 178.710 176.600 -0.350 0.000 1.007 31 E CA 0.462 56.400 56.400 -0.771 0.000 0.849 31 E CB -0.052 29.409 29.700 -0.399 0.000 0.774 31 E HN 0.580 nan 8.360 nan 0.000 0.506 32 Q N -0.707 118.968 119.800 -0.208 0.000 2.291 32 Q HA -0.066 4.275 4.340 0.003 0.000 0.205 32 Q C 1.364 177.341 176.000 -0.039 0.000 0.970 32 Q CA 0.853 56.608 55.803 -0.081 0.000 0.876 32 Q CB 0.234 28.939 28.738 -0.055 0.000 0.935 32 Q HN 0.424 nan 8.270 nan 0.000 0.455 33 G N 0.335 109.089 108.800 -0.076 0.000 2.157 33 G HA2 -0.269 3.692 3.960 0.003 0.000 0.248 33 G HA3 -0.269 3.692 3.960 0.003 0.000 0.248 33 G C 0.175 175.102 174.900 0.045 0.000 0.979 33 G CA 0.043 45.179 45.100 0.059 0.000 0.650 33 G HN 0.563 nan 8.290 nan 0.000 0.529 34 A N -0.212 122.611 122.820 0.006 0.000 2.287 34 A HA 0.681 5.002 4.320 0.003 0.000 0.273 34 A C 0.539 178.133 177.584 0.016 0.000 1.091 34 A CA -0.178 51.866 52.037 0.013 0.000 0.817 34 A CB 0.480 19.483 19.000 0.005 0.000 1.069 34 A HN 0.376 nan 8.150 nan 0.000 0.492 35 E N 0.229 120.445 120.200 0.028 0.000 2.392 35 E HA 0.206 4.557 4.350 0.003 0.000 0.264 35 E C -0.701 175.926 176.600 0.044 0.000 1.024 35 E CA 0.063 56.490 56.400 0.045 0.000 0.903 35 E CB 0.469 30.201 29.700 0.054 0.000 0.963 35 E HN 0.478 nan 8.360 nan 0.000 0.432 36 L N 2.600 123.868 121.223 0.075 0.000 2.349 36 L HA 0.118 4.460 4.340 0.003 0.000 0.275 36 L C 1.030 177.922 176.870 0.036 0.000 1.115 36 L CA -0.438 54.438 54.840 0.060 0.000 0.820 36 L CB 1.015 43.132 42.059 0.097 0.000 1.135 36 L HN 0.569 nan 8.230 nan 0.000 0.445 37 S N 1.883 117.587 115.700 0.007 0.000 2.626 37 S HA 0.078 4.550 4.470 0.003 0.000 0.257 37 S C 0.918 175.488 174.600 -0.050 0.000 1.288 37 S CA -0.513 57.679 58.200 -0.014 0.000 0.980 37 S CB 0.774 63.967 63.200 -0.011 0.000 0.975 37 S HN 0.658 nan 8.310 nan 0.000 0.577 38 N N 0.804 119.463 118.700 -0.067 0.000 2.043 38 N HA -0.178 4.564 4.740 0.003 0.000 0.193 38 N C 1.820 177.269 175.510 -0.102 0.000 1.037 38 N CA 1.667 54.648 53.050 -0.115 0.000 0.851 38 N CB -0.401 38.038 38.487 -0.079 0.000 1.027 38 N HN 0.839 nan 8.380 nan 0.000 0.422 39 E N 1.123 121.293 120.200 -0.050 0.000 2.097 39 E HA -0.212 4.140 4.350 0.003 0.000 0.196 39 E C 1.542 178.132 176.600 -0.017 0.000 1.000 39 E CA 1.253 57.638 56.400 -0.025 0.000 0.804 39 E CB 0.108 29.802 29.700 -0.010 0.000 0.740 39 E HN 0.394 nan 8.360 nan 0.000 0.454 40 E N 0.011 120.201 120.200 -0.017 0.000 2.051 40 E HA -0.202 4.150 4.350 0.003 0.000 0.192 40 E C 2.288 178.897 176.600 0.015 0.000 0.991 40 E CA 0.892 57.295 56.400 0.006 0.000 0.799 40 E CB -0.088 29.618 29.700 0.010 0.000 0.748 40 E HN 0.141 nan 8.360 nan 0.000 0.449 41 R N 0.692 121.163 120.500 -0.047 0.000 2.113 41 R HA -0.163 4.179 4.340 0.003 0.000 0.244 41 R C 2.063 178.357 176.300 -0.009 0.000 1.142 41 R CA 1.817 57.852 56.100 -0.108 0.000 0.953 41 R CB -0.128 29.824 30.300 -0.580 0.000 0.860 41 R HN 0.168 nan 8.270 nan 0.000 0.438 42 N N 0.244 118.923 118.700 -0.034 0.000 2.216 42 N HA -0.094 4.648 4.740 0.003 0.000 0.183 42 N C 1.865 177.454 175.510 0.131 0.000 1.017 42 N CA 0.941 54.047 53.050 0.093 0.000 0.861 42 N CB -0.200 38.318 38.487 0.052 0.000 0.986 42 N HN 0.190 nan 8.380 nan 0.000 0.428 43 L N 0.513 121.791 121.223 0.091 0.000 2.013 43 L HA -0.188 4.153 4.340 0.003 0.000 0.212 43 L C 2.324 179.273 176.870 0.132 0.000 1.073 43 L CA 0.905 55.803 54.840 0.097 0.000 0.753 43 L CB -0.503 41.595 42.059 0.064 0.000 0.890 43 L HN 0.133 nan 8.230 nan 0.000 0.432 44 L N -0.739 120.580 121.223 0.159 0.000 2.017 44 L HA -0.225 4.117 4.340 0.003 0.000 0.208 44 L C 2.779 179.835 176.870 0.309 0.000 1.073 44 L CA 2.059 57.038 54.840 0.232 0.000 0.745 44 L CB -0.554 41.654 42.059 0.248 0.000 0.894 44 L HN 0.207 nan 8.230 nan 0.000 0.432 45 S N -1.436 114.461 115.700 0.327 0.000 2.348 45 S HA -0.169 4.303 4.470 0.003 0.000 0.221 45 S C 1.988 176.749 174.600 0.268 0.000 1.033 45 S CA 1.631 60.045 58.200 0.358 0.000 1.010 45 S CB -0.473 63.009 63.200 0.469 0.000 0.891 45 S HN 0.297 nan 8.310 nan 0.000 0.442 46 V N 2.313 122.347 119.914 0.199 0.000 2.343 46 V HA -0.156 3.966 4.120 0.003 0.000 0.247 46 V C 2.845 178.978 176.094 0.065 0.000 1.051 46 V CA 1.794 64.163 62.300 0.116 0.000 1.036 46 V CB -1.448 30.445 31.823 0.116 0.000 0.654 46 V HN 0.629 nan 8.190 nan 0.000 0.451 47 A N -0.761 122.120 122.820 0.101 0.000 1.841 47 A HA -0.270 4.052 4.320 0.003 0.000 0.216 47 A C 2.075 179.620 177.584 -0.065 0.000 1.199 47 A CA 2.294 54.345 52.037 0.023 0.000 0.621 47 A CB -0.995 17.952 19.000 -0.088 0.000 0.835 47 A HN 0.540 nan 8.150 nan 0.000 0.445 48 Y N 0.072 120.424 120.300 0.087 0.000 2.224 48 Y HA -0.189 4.363 4.550 0.004 0.000 0.289 48 Y C 2.412 178.411 175.900 0.166 0.000 1.146 48 Y CA 1.812 59.975 58.100 0.104 0.000 1.182 48 Y CB -0.265 38.222 38.460 0.046 0.000 0.983 48 Y HN 0.379 nan 8.280 nan 0.000 0.524 49 K N 0.376 120.947 120.400 0.285 0.000 2.044 49 K HA -0.245 4.077 4.320 0.003 0.000 0.210 49 K C 1.746 178.321 176.600 -0.042 0.000 1.049 49 K CA 1.946 58.317 56.287 0.141 0.000 0.927 49 K CB -0.211 32.339 32.500 0.083 0.000 0.713 49 K HN 0.358 nan 8.250 nan 0.000 0.443 50 N N 0.166 118.754 118.700 -0.188 0.000 2.171 50 N HA -0.123 4.619 4.740 0.003 0.000 0.184 50 N C 1.916 177.321 175.510 -0.176 0.000 1.021 50 N CA 1.215 54.050 53.050 -0.359 0.000 0.854 50 N CB -0.064 37.793 38.487 -1.050 0.000 0.994 50 N HN 0.029 nan 8.380 nan 0.000 0.426 51 V N 1.151 121.016 119.914 -0.082 0.000 2.237 51 V HA -0.157 3.965 4.120 0.003 0.000 0.245 51 V C 2.398 178.508 176.094 0.027 0.000 1.046 51 V CA 1.330 63.625 62.300 -0.008 0.000 1.007 51 V CB -0.551 31.265 31.823 -0.011 0.000 0.638 51 V HN 0.100 nan 8.190 nan 0.000 0.445 52 V N 0.644 120.610 119.914 0.087 0.000 2.548 52 V HA -0.079 4.043 4.120 0.003 0.000 0.249 52 V C 2.398 178.440 176.094 -0.087 0.000 1.055 52 V CA 2.071 64.404 62.300 0.054 0.000 1.065 52 V CB -0.463 31.461 31.823 0.169 0.000 0.681 52 V HN 0.589 nan 8.190 nan 0.000 0.462 53 G N -0.420 108.306 108.800 -0.123 0.000 2.432 53 G HA2 -0.149 3.812 3.960 0.003 0.000 0.219 53 G HA3 -0.149 3.812 3.960 0.003 0.000 0.219 53 G C 1.540 176.381 174.900 -0.098 0.000 1.135 53 G CA 0.773 45.772 45.100 -0.167 0.000 0.767 53 G HN 0.646 nan 8.290 nan 0.000 0.550 54 G N 0.448 109.211 108.800 -0.062 0.000 2.422 54 G HA2 -0.119 3.843 3.960 0.003 0.000 0.218 54 G HA3 -0.119 3.843 3.960 0.003 0.000 0.218 54 G C 1.983 176.878 174.900 -0.007 0.000 1.140 54 G CA 0.737 45.822 45.100 -0.026 0.000 0.775 54 G HN 0.342 nan 8.290 nan 0.000 0.545 55 R N 0.190 120.683 120.500 -0.012 0.000 2.073 55 R HA 0.158 4.499 4.340 0.003 0.000 0.229 55 R C 2.734 179.058 176.300 0.040 0.000 1.120 55 R CA 0.889 56.996 56.100 0.011 0.000 0.967 55 R CB -0.423 29.879 30.300 0.003 0.000 0.862 55 R HN 0.309 nan 8.270 nan 0.000 0.436 56 R N -0.390 120.096 120.500 -0.024 0.000 2.073 56 R HA -0.089 4.252 4.340 0.003 0.000 0.234 56 R C 2.336 178.696 176.300 0.099 0.000 1.134 56 R CA 1.633 57.729 56.100 -0.007 0.000 0.952 56 R CB -0.594 29.610 30.300 -0.160 0.000 0.850 56 R HN 0.249 nan 8.270 nan 0.000 0.433 57 S N 1.016 116.739 115.700 0.039 0.000 2.369 57 S HA -0.262 4.209 4.470 0.003 0.000 0.225 57 S C 2.188 176.840 174.600 0.087 0.000 1.043 57 S CA 1.657 59.891 58.200 0.055 0.000 1.074 57 S CB -0.325 62.888 63.200 0.021 0.000 0.962 57 S HN 0.425 nan 8.310 nan 0.000 0.433 58 A N 0.042 122.911 122.820 0.082 0.000 1.908 58 A HA -0.092 4.230 4.320 0.003 0.000 0.218 58 A C 1.954 179.597 177.584 0.099 0.000 1.181 58 A CA 1.622 53.705 52.037 0.075 0.000 0.627 58 A CB -1.495 17.536 19.000 0.051 0.000 0.818 58 A HN 0.899 nan 8.150 nan 0.000 0.445 59 W N 0.700 121.980 121.300 -0.034 0.000 2.358 59 W HA -0.175 4.486 4.660 0.002 0.000 0.303 59 W C 2.372 178.889 176.519 -0.005 0.000 1.208 59 W CA 1.959 59.288 57.345 -0.027 0.000 1.274 59 W CB -0.070 29.372 29.460 -0.030 0.000 1.138 59 W HN 0.249 nan 8.180 nan 0.000 0.515 60 R N -0.468 120.160 120.500 0.213 0.000 2.075 60 R HA -0.149 4.192 4.340 0.003 0.000 0.232 60 R C 2.008 178.264 176.300 -0.074 0.000 1.126 60 R CA 1.837 57.972 56.100 0.059 0.000 0.963 60 R CB -1.098 29.296 30.300 0.157 0.000 0.858 60 R HN 0.153 nan 8.270 nan 0.000 0.435 61 V N 1.629 121.530 119.914 -0.023 0.000 2.255 61 V HA -0.275 3.847 4.120 0.003 0.000 0.247 61 V C 2.297 178.345 176.094 -0.078 0.000 1.051 61 V CA 1.890 64.172 62.300 -0.029 0.000 1.018 61 V CB -0.414 31.415 31.823 0.010 0.000 0.641 61 V HN 0.252 nan 8.190 nan 0.000 0.445 62 I N 0.836 121.340 120.570 -0.109 0.000 2.113 62 I HA -0.245 3.927 4.170 0.003 0.000 0.238 62 I C 2.706 178.687 176.117 -0.225 0.000 1.070 62 I CA 1.936 63.163 61.300 -0.122 0.000 1.332 62 I CB -0.562 37.382 38.000 -0.092 0.000 1.044 62 I HN 0.445 nan 8.210 nan 0.000 0.402 63 S N -0.174 115.260 115.700 -0.444 0.000 2.383 63 S HA -0.245 4.227 4.470 0.003 0.000 0.229 63 S C 2.120 176.567 174.600 -0.255 0.000 1.030 63 S CA 1.532 59.452 58.200 -0.467 0.000 1.002 63 S CB -0.856 61.821 63.200 -0.872 0.000 0.829 63 S HN 0.509 nan 8.310 nan 0.000 0.467 64 S N 1.937 117.518 115.700 -0.199 0.000 2.359 64 S HA -0.061 4.410 4.470 0.003 0.000 0.224 64 S C 1.825 176.379 174.600 -0.077 0.000 1.035 64 S CA 1.262 59.399 58.200 -0.104 0.000 1.018 64 S CB -0.690 62.471 63.200 -0.065 0.000 0.876 64 S HN 0.564 nan 8.310 nan 0.000 0.448 65 I N 1.119 121.644 120.570 -0.074 0.000 2.361 65 I HA -0.148 4.024 4.170 0.003 0.000 0.251 65 I C 2.744 178.829 176.117 -0.054 0.000 1.133 65 I CA 1.630 62.899 61.300 -0.051 0.000 1.413 65 I CB -0.293 37.684 38.000 -0.038 0.000 1.073 65 I HN 0.521 nan 8.210 nan 0.000 0.424 66 E N 0.518 120.672 120.200 -0.077 0.000 2.028 66 E HA -0.292 4.059 4.350 0.003 0.000 0.191 66 E C 2.418 178.984 176.600 -0.057 0.000 0.988 66 E CA 1.641 58.000 56.400 -0.069 0.000 0.799 66 E CB -0.088 29.554 29.700 -0.097 0.000 0.755 66 E HN 0.516 nan 8.360 nan 0.000 0.447 67 Q N 1.299 121.057 119.800 -0.069 0.000 2.234 67 Q HA -0.190 4.151 4.340 0.003 0.000 0.206 67 Q C 1.870 177.850 176.000 -0.033 0.000 0.980 67 Q CA 1.754 57.528 55.803 -0.048 0.000 0.869 67 Q CB -0.614 28.092 28.738 -0.052 0.000 0.912 67 Q HN 0.088 nan 8.270 nan 0.000 0.436 68 K N 0.055 120.434 120.400 -0.034 0.000 2.228 68 K HA 0.007 4.328 4.320 0.003 0.000 0.202 68 K C 0.813 177.401 176.600 -0.020 0.000 1.051 68 K CA 0.911 57.184 56.287 -0.024 0.000 0.960 68 K CB -0.063 32.423 32.500 -0.022 0.000 0.743 68 K HN 0.613 nan 8.250 nan 0.000 0.458 75 K N 1.237 121.632 120.400 -0.007 0.000 2.365 75 K HA 0.437 4.759 4.320 0.003 0.000 0.199 75 K C 2.135 178.730 176.600 -0.008 0.000 1.045 75 K CA 1.377 57.658 56.287 -0.011 0.000 0.962 75 K CB -0.691 31.800 32.500 -0.015 0.000 0.759 75 K HN 0.426 nan 8.250 nan 0.000 0.469 76 L N 0.078 121.297 121.223 -0.005 0.000 2.240 76 L HA -0.119 4.223 4.340 0.003 0.000 0.211 76 L C 3.493 180.366 176.870 0.005 0.000 1.106 76 L CA 1.231 56.069 54.840 -0.004 0.000 0.793 76 L CB -0.403 41.652 42.059 -0.006 0.000 0.927 76 L HN 0.612 nan 8.230 nan 0.000 0.446 77 Q N 0.187 119.991 119.800 0.008 0.000 2.030 77 Q HA -0.273 4.068 4.340 0.003 0.000 0.204 77 Q C 2.141 178.155 176.000 0.024 0.000 0.986 77 Q CA 2.204 58.017 55.803 0.016 0.000 0.843 77 Q CB -1.210 27.537 28.738 0.015 0.000 0.904 77 Q HN 0.444 nan 8.270 nan 0.000 0.420 78 L N 0.209 121.442 121.223 0.017 0.000 2.042 78 L HA -0.119 4.222 4.340 0.003 0.000 0.210 78 L C 2.518 179.413 176.870 0.040 0.000 1.076 78 L CA 2.082 56.934 54.840 0.019 0.000 0.749 78 L CB -0.382 41.673 42.059 -0.007 0.000 0.893 78 L HN 0.577 nan 8.230 nan 0.000 0.432 79 I N -0.273 120.314 120.570 0.028 0.000 2.226 79 I HA -0.318 3.853 4.170 0.003 0.000 0.245 79 I C 2.870 179.029 176.117 0.070 0.000 1.100 79 I CA 1.676 63.005 61.300 0.048 0.000 1.374 79 I CB -0.923 37.082 38.000 0.009 0.000 1.057 79 I HN 0.350 nan 8.210 nan 0.000 0.413 80 K N 0.559 120.984 120.400 0.041 0.000 2.057 80 K HA -0.204 4.118 4.320 0.003 0.000 0.206 80 K C 1.672 178.312 176.600 0.065 0.000 1.050 80 K CA 1.967 58.276 56.287 0.036 0.000 0.935 80 K CB -1.105 31.411 32.500 0.026 0.000 0.715 80 K HN 0.349 nan 8.250 nan 0.000 0.439 81 D N -0.913 119.535 120.400 0.080 0.000 2.133 81 D HA -0.153 4.489 4.640 0.003 0.000 0.195 81 D C 1.820 178.206 176.300 0.144 0.000 0.997 81 D CA 1.454 55.514 54.000 0.099 0.000 0.840 81 D CB -0.385 40.471 40.800 0.094 0.000 0.947 81 D HN 0.546 nan 8.370 nan 0.000 0.452 82 Y N 1.580 121.890 120.300 0.017 0.000 2.200 82 Y HA -0.090 4.461 4.550 0.002 0.000 0.290 82 Y C 2.471 178.391 175.900 0.033 0.000 1.137 82 Y CA 1.166 59.279 58.100 0.021 0.000 1.163 82 Y CB -0.187 38.276 38.460 0.004 0.000 0.988 82 Y HN -0.197 nan 8.280 nan 0.000 0.518 83 R N 0.360 120.880 120.500 0.034 0.000 2.103 83 R HA -0.220 4.122 4.340 0.003 0.000 0.242 83 R C 2.020 178.360 176.300 0.066 0.000 1.142 83 R CA 2.189 58.273 56.100 -0.027 0.000 0.960 83 R CB -0.171 30.088 30.300 -0.067 0.000 0.858 83 R HN 0.495 nan 8.270 nan 0.000 0.439 84 E N -0.215 120.027 120.200 0.069 0.000 2.152 84 E HA -0.170 4.182 4.350 0.003 0.000 0.192 84 E C 1.914 178.543 176.600 0.048 0.000 0.983 84 E CA 0.721 57.173 56.400 0.085 0.000 0.818 84 E CB 0.021 29.769 29.700 0.080 0.000 0.758 84 E HN 0.244 nan 8.360 nan 0.000 0.467 85 K N 0.992 121.394 120.400 0.003 0.000 2.063 85 K HA -0.167 4.154 4.320 0.003 0.000 0.208 85 K C 2.067 178.636 176.600 -0.053 0.000 1.048 85 K CA 1.193 57.465 56.287 -0.025 0.000 0.928 85 K CB 0.028 32.501 32.500 -0.045 0.000 0.713 85 K HN -0.019 nan 8.250 nan 0.000 0.442 86 V N 1.467 121.317 119.914 -0.107 0.000 2.295 86 V HA -0.230 3.892 4.120 0.003 0.000 0.246 86 V C 2.047 178.171 176.094 0.050 0.000 1.049 86 V CA 1.880 64.153 62.300 -0.044 0.000 1.024 86 V CB -0.473 31.331 31.823 -0.032 0.000 0.648 86 V HN 0.396 nan 8.190 nan 0.000 0.447 87 E N 0.256 120.526 120.200 0.117 0.000 2.065 87 E HA -0.247 4.104 4.350 0.003 0.000 0.201 87 E C 2.433 179.054 176.600 0.035 0.000 1.016 87 E CA 1.869 58.316 56.400 0.077 0.000 0.818 87 E CB -0.291 29.485 29.700 0.127 0.000 0.749 87 E HN 0.507 nan 8.360 nan 0.000 0.453 88 S N 0.569 116.294 115.700 0.043 0.000 2.374 88 S HA -0.226 4.246 4.470 0.003 0.000 0.227 88 S C 1.776 176.400 174.600 0.039 0.000 1.037 88 S CA 1.338 59.562 58.200 0.040 0.000 1.024 88 S CB -0.248 62.980 63.200 0.047 0.000 0.861 88 S HN 0.291 nan 8.310 nan 0.000 0.456 89 E N 0.367 120.588 120.200 0.036 0.000 2.072 89 E HA -0.114 4.237 4.350 0.003 0.000 0.191 89 E C 2.101 178.724 176.600 0.039 0.000 0.985 89 E CA 0.802 57.226 56.400 0.041 0.000 0.801 89 E CB -0.227 29.489 29.700 0.027 0.000 0.750 89 E HN 0.267 nan 8.360 nan 0.000 0.452 90 L N 1.266 122.502 121.223 0.021 0.000 2.042 90 L HA -0.199 4.143 4.340 0.003 0.000 0.210 90 L C 2.275 179.162 176.870 0.029 0.000 1.076 90 L CA 1.666 56.513 54.840 0.012 0.000 0.749 90 L CB -0.093 41.938 42.059 -0.046 0.000 0.893 90 L HN -0.036 nan 8.230 nan 0.000 0.432 91 R N -1.327 119.183 120.500 0.018 0.000 2.066 91 R HA -0.103 4.239 4.340 0.003 0.000 0.232 91 R C 2.250 178.561 176.300 0.018 0.000 1.131 91 R CA 1.542 57.652 56.100 0.016 0.000 0.955 91 R CB -0.491 29.817 30.300 0.014 0.000 0.851 91 R HN 0.391 nan 8.270 nan 0.000 0.432 92 S N 1.174 116.893 115.700 0.031 0.000 2.370 92 S HA -0.139 4.333 4.470 0.003 0.000 0.226 92 S C 2.018 176.636 174.600 0.029 0.000 1.033 92 S CA 1.215 59.434 58.200 0.032 0.000 1.011 92 S CB -0.272 62.961 63.200 0.055 0.000 0.852 92 S HN 0.222 nan 8.310 nan 0.000 0.457 93 I N 1.044 121.650 120.570 0.059 0.000 2.179 93 I HA -0.219 3.953 4.170 0.003 0.000 0.242 93 I C 2.465 178.587 176.117 0.008 0.000 1.088 93 I CA 0.851 62.204 61.300 0.087 0.000 1.357 93 I CB -0.567 37.522 38.000 0.149 0.000 1.051 93 I HN 0.348 nan 8.210 nan 0.000 0.409 94 C N 0.376 119.704 119.300 0.047 0.000 2.432 94 C HA -0.172 4.289 4.460 0.003 0.000 0.277 94 C C 3.061 177.956 174.990 -0.158 0.000 1.249 94 C CA 1.652 60.673 59.018 0.006 0.000 1.725 94 C CB -1.140 26.635 27.740 0.058 0.000 2.028 94 C HN 0.520 nan 8.230 nan 0.000 0.477 95 T N 0.317 114.804 114.554 -0.112 0.000 2.665 95 T HA -0.200 4.151 4.350 0.003 0.000 0.268 95 T C 1.779 176.385 174.700 -0.156 0.000 1.035 95 T CA 2.269 64.293 62.100 -0.127 0.000 1.151 95 T CB -0.603 68.228 68.868 -0.062 0.000 0.862 95 T HN 0.597 nan 8.240 nan 0.000 0.438 96 T N 1.712 116.183 114.554 -0.137 0.000 2.665 96 T HA -0.112 4.240 4.350 0.003 0.000 0.268 96 T C 2.147 176.663 174.700 -0.305 0.000 1.035 96 T CA 1.240 63.246 62.100 -0.157 0.000 1.151 96 T CB -0.569 68.245 68.868 -0.090 0.000 0.862 96 T HN 0.146 nan 8.240 nan 0.000 0.438 97 V N 1.280 120.900 119.914 -0.490 0.000 2.307 97 V HA -0.096 4.026 4.120 0.003 0.000 0.245 97 V C 2.484 178.286 176.094 -0.488 0.000 1.045 97 V CA 1.435 63.309 62.300 -0.711 0.000 1.024 97 V CB -0.623 30.522 31.823 -1.130 0.000 0.651 97 V HN 0.437 nan 8.190 nan 0.000 0.449 98 L N -0.312 120.661 121.223 -0.418 0.000 2.131 98 L HA -0.216 4.126 4.340 0.003 0.000 0.210 98 L C 2.546 179.275 176.870 -0.234 0.000 1.092 98 L CA 1.748 56.374 54.840 -0.358 0.000 0.759 98 L CB -0.479 41.308 42.059 -0.455 0.000 0.903 98 L HN 0.425 nan 8.230 nan 0.000 0.435 99 E N 0.390 120.471 120.200 -0.198 0.000 2.047 99 E HA -0.206 4.145 4.350 0.003 0.000 0.191 99 E C 2.401 178.946 176.600 -0.092 0.000 0.987 99 E CA 0.908 57.233 56.400 -0.125 0.000 0.799 99 E CB 0.005 29.649 29.700 -0.093 0.000 0.752 99 E HN 0.403 nan 8.360 nan 0.000 0.449 100 L N 0.591 121.754 121.223 -0.101 0.000 2.012 100 L HA -0.249 4.093 4.340 0.003 0.000 0.210 100 L C 2.552 179.382 176.870 -0.066 0.000 1.073 100 L CA 1.005 55.834 54.840 -0.018 0.000 0.748 100 L CB -0.366 41.613 42.059 -0.134 0.000 0.891 100 L HN 0.265 nan 8.230 nan 0.000 0.431 101 L N -0.685 120.442 121.223 -0.161 0.000 2.042 101 L HA -0.266 4.075 4.340 0.003 0.000 0.210 101 L C 2.264 179.053 176.870 -0.135 0.000 1.076 101 L CA 1.320 56.061 54.840 -0.165 0.000 0.749 101 L CB -0.605 41.366 42.059 -0.145 0.000 0.893 101 L HN 0.308 nan 8.230 nan 0.000 0.432 102 D N -0.322 120.006 120.400 -0.120 0.000 2.123 102 D HA -0.160 4.481 4.640 0.003 0.000 0.200 102 D C 2.142 178.349 176.300 -0.156 0.000 0.976 102 D CA 1.089 55.022 54.000 -0.111 0.000 0.831 102 D CB 0.037 40.783 40.800 -0.089 0.000 0.974 102 D HN 0.216 nan 8.370 nan 0.000 0.469 103 K N -1.025 119.248 120.400 -0.211 0.000 2.167 103 K HA -0.088 4.234 4.320 0.003 0.000 0.203 103 K C 1.179 177.436 176.600 -0.571 0.000 1.052 103 K CA 0.938 56.967 56.287 -0.429 0.000 0.956 103 K CB 0.322 32.473 32.500 -0.582 0.000 0.735 103 K HN 0.187 nan 8.250 nan 0.000 0.451 104 Y N -1.324 118.896 120.300 -0.133 0.000 3.011 104 Y HA 0.107 4.658 4.550 0.003 0.000 0.231 104 Y C 1.757 177.528 175.900 -0.214 0.000 0.983 104 Y CA -0.367 57.646 58.100 -0.145 0.000 1.429 104 Y CB 0.120 38.496 38.460 -0.139 0.000 1.491 104 Y HN -0.202 nan 8.280 nan 0.000 0.444 105 L N 0.032 121.149 121.223 -0.177 0.000 2.023 105 L HA -0.140 4.201 4.340 0.003 0.000 0.205 105 L C 2.001 178.554 176.870 -0.527 0.000 1.073 105 L CA 1.513 56.001 54.840 -0.587 0.000 0.745 105 L CB -0.498 40.910 42.059 -1.085 0.000 0.900 105 L HN 0.257 nan 8.230 nan 0.000 0.435 106 I N -0.077 120.313 120.570 -0.300 0.000 2.202 106 I HA -0.248 3.923 4.170 0.003 0.000 0.242 106 I C 2.867 178.965 176.117 -0.031 0.000 1.091 106 I CA 0.990 62.256 61.300 -0.058 0.000 1.368 106 I CB -0.557 37.436 38.000 -0.011 0.000 1.058 106 I HN 0.191 nan 8.210 nan 0.000 0.410 107 A N 1.343 124.124 122.820 -0.065 0.000 1.929 107 A HA -0.268 4.054 4.320 0.003 0.000 0.221 107 A C 1.655 179.227 177.584 -0.020 0.000 1.211 107 A CA 2.497 54.504 52.037 -0.050 0.000 0.657 107 A CB -0.745 18.204 19.000 -0.085 0.000 0.827 107 A HN 0.513 nan 8.150 nan 0.000 0.462 108 N N -0.749 117.941 118.700 -0.015 0.000 2.279 108 N HA 0.407 5.148 4.740 0.003 0.000 0.226 108 N C 1.159 176.700 175.510 0.050 0.000 1.126 108 N CA 0.685 53.744 53.050 0.015 0.000 0.846 108 N CB 0.051 38.550 38.487 0.020 0.000 1.050 108 N HN 0.472 nan 8.380 nan 0.000 0.502 109 A N 0.694 123.560 122.820 0.077 0.000 1.873 109 A HA -0.159 4.162 4.320 0.003 0.000 0.218 109 A C 1.373 179.023 177.584 0.110 0.000 1.193 109 A CA 2.147 54.279 52.037 0.159 0.000 0.629 109 A CB -0.711 18.407 19.000 0.197 0.000 0.826 109 A HN 0.308 nan 8.150 nan 0.000 0.447 110 T N -1.254 113.341 114.554 0.069 0.000 6.387 110 T HA -0.243 4.108 4.350 0.003 0.000 0.290 110 T C 0.004 174.730 174.700 0.042 0.000 1.901 110 T CA 1.636 63.765 62.100 0.048 0.000 3.035 110 T CB -2.555 66.340 68.868 0.045 0.000 1.917 110 T HN 1.646 nan 8.240 nan 0.000 1.121 111 N N -2.095 116.633 118.700 0.047 0.000 3.171 111 N HA 0.435 5.177 4.740 0.003 0.000 0.239 111 N C -2.653 172.871 175.510 0.023 0.000 1.275 111 N CA -1.244 51.822 53.050 0.028 0.000 0.920 111 N CB 0.826 39.325 38.487 0.019 0.000 1.554 111 N HN -0.144 nan 8.380 nan 0.000 0.504 112 P HA -0.242 nan 4.420 nan 0.000 0.215 112 P C 0.850 178.133 177.300 -0.029 0.000 1.157 112 P CA 1.487 64.583 63.100 -0.007 0.000 0.868 112 P CB 0.293 31.981 31.700 -0.020 0.000 0.788 113 E N -0.065 120.102 120.200 -0.056 0.000 2.070 113 E HA -0.166 4.185 4.350 0.003 0.000 0.197 113 E C 2.162 178.720 176.600 -0.070 0.000 1.004 113 E CA 1.707 58.047 56.400 -0.099 0.000 0.805 113 E CB -0.280 29.364 29.700 -0.093 0.000 0.744 113 E HN 0.077 nan 8.360 nan 0.000 0.451 114 S N -0.258 115.402 115.700 -0.067 0.000 2.348 114 S HA -0.167 4.304 4.470 0.003 0.000 0.221 114 S C 2.040 176.600 174.600 -0.065 0.000 1.033 114 S CA 1.266 59.384 58.200 -0.136 0.000 1.010 114 S CB -0.210 62.992 63.200 0.005 0.000 0.891 114 S HN 0.123 nan 8.310 nan 0.000 0.442 115 K N 0.765 121.212 120.400 0.078 0.000 2.074 115 K HA -0.082 4.239 4.320 0.003 0.000 0.209 115 K C 2.117 178.768 176.600 0.086 0.000 1.048 115 K CA 1.319 57.687 56.287 0.135 0.000 0.926 115 K CB -1.031 31.522 32.500 0.088 0.000 0.713 115 K HN 0.363 nan 8.250 nan 0.000 0.444 116 V N -0.287 119.646 119.914 0.033 0.000 2.358 116 V HA -0.125 3.997 4.120 0.003 0.000 0.246 116 V C 1.945 178.056 176.094 0.029 0.000 1.047 116 V CA 2.171 64.488 62.300 0.027 0.000 1.035 116 V CB -0.653 31.169 31.823 -0.001 0.000 0.658 116 V HN 0.484 nan 8.190 nan 0.000 0.452 117 F N 0.145 119.996 119.950 -0.166 0.000 2.095 117 F HA -0.264 4.265 4.527 0.002 0.000 0.298 117 F C 2.282 177.983 175.800 -0.165 0.000 1.104 117 F CA 2.013 59.883 58.000 -0.217 0.000 1.232 117 F CB -0.316 38.437 39.000 -0.410 0.000 0.987 117 F HN 0.179 nan 8.300 nan 0.000 0.475 118 Y N 0.011 120.437 120.300 0.210 0.000 2.263 118 Y HA -0.128 4.424 4.550 0.002 0.000 0.292 118 Y C 2.329 178.212 175.900 -0.028 0.000 1.130 118 Y CA 1.005 59.159 58.100 0.089 0.000 1.179 118 Y CB -1.054 37.469 38.460 0.105 0.000 0.998 118 Y HN 0.059 nan 8.280 nan 0.000 0.532 119 L N 0.138 121.424 121.223 0.106 0.000 2.056 119 L HA -0.222 4.120 4.340 0.003 0.000 0.207 119 L C 2.541 179.348 176.870 -0.104 0.000 1.078 119 L CA 1.606 56.444 54.840 -0.004 0.000 0.749 119 L CB -0.532 41.529 42.059 0.003 0.000 0.901 119 L HN 0.167 nan 8.230 nan 0.000 0.433 120 K N 0.425 120.778 120.400 -0.079 0.000 2.063 120 K HA -0.255 4.066 4.320 0.003 0.000 0.208 120 K C 2.204 178.701 176.600 -0.172 0.000 1.048 120 K CA 1.688 57.927 56.287 -0.080 0.000 0.928 120 K CB -0.084 32.381 32.500 -0.057 0.000 0.713 120 K HN 0.184 nan 8.250 nan 0.000 0.442 121 M N 0.844 120.344 119.600 -0.168 0.000 2.099 121 M HA -0.182 4.300 4.480 0.003 0.000 0.262 121 M C 2.280 178.546 176.300 -0.056 0.000 1.067 121 M CA 1.687 56.939 55.300 -0.080 0.000 1.124 121 M CB -0.113 32.473 32.600 -0.024 0.000 1.353 121 M HN 0.093 nan 8.290 nan 0.000 0.410 122 K N -0.293 120.047 120.400 -0.101 0.000 2.059 122 K HA -0.191 4.131 4.320 0.003 0.000 0.212 122 K C 1.783 178.249 176.600 -0.224 0.000 1.050 122 K CA 1.928 58.135 56.287 -0.134 0.000 0.927 122 K CB -0.612 31.849 32.500 -0.066 0.000 0.714 122 K HN 0.502 nan 8.250 nan 0.000 0.447 123 G N 0.947 109.439 108.800 -0.513 0.000 2.446 123 G HA2 -0.290 3.671 3.960 0.003 0.000 0.217 123 G HA3 -0.290 3.671 3.960 0.003 0.000 0.217 123 G C 1.066 175.446 174.900 -0.866 0.000 1.168 123 G CA 1.306 45.702 45.100 -1.174 0.000 0.771 123 G HN 0.371 nan 8.290 nan 0.000 0.551 124 D N -0.051 120.003 120.400 -0.576 0.000 2.084 124 D HA -0.093 4.549 4.640 0.003 0.000 0.194 124 D C 2.200 177.846 176.300 -1.089 0.000 0.990 124 D CA 0.937 54.548 54.000 -0.649 0.000 0.826 124 D CB -0.390 40.080 40.800 -0.549 0.000 0.971 124 D HN 0.429 nan 8.370 nan 0.000 0.453 125 Y N -0.169 119.749 120.300 -0.637 0.000 2.293 125 Y HA -0.070 4.481 4.550 0.002 0.000 0.291 125 Y C 2.325 178.001 175.900 -0.372 0.000 1.137 125 Y CA 0.620 58.429 58.100 -0.484 0.000 1.202 125 Y CB -0.530 37.734 38.460 -0.326 0.000 0.990 125 Y HN -0.048 nan 8.280 nan 0.000 0.537 126 F N -0.350 119.481 119.950 -0.197 0.000 2.234 126 F HA -0.197 4.332 4.527 0.003 0.000 0.299 126 F C 2.617 178.340 175.800 -0.127 0.000 1.087 126 F CA 1.143 59.053 58.000 -0.150 0.000 1.340 126 F CB -0.170 38.719 39.000 -0.185 0.000 1.031 126 F HN -0.109 nan 8.300 nan 0.000 0.500 127 R N -0.458 120.022 120.500 -0.034 0.000 2.081 127 R HA -0.200 4.142 4.340 0.003 0.000 0.235 127 R C 2.093 178.434 176.300 0.068 0.000 1.131 127 R CA 1.637 57.773 56.100 0.060 0.000 0.960 127 R CB -0.451 29.914 30.300 0.107 0.000 0.856 127 R HN 0.187 nan 8.270 nan 0.000 0.436 128 Y N 0.856 121.127 120.300 -0.048 0.000 2.181 128 Y HA -0.177 4.375 4.550 0.003 0.000 0.288 128 Y C 2.129 177.955 175.900 -0.123 0.000 1.146 128 Y CA 0.724 58.752 58.100 -0.120 0.000 1.164 128 Y CB -0.798 37.549 38.460 -0.188 0.000 0.982 128 Y HN 0.057 nan 8.280 nan 0.000 0.515 129 L N -0.603 120.669 121.223 0.081 0.000 2.042 129 L HA -0.238 4.103 4.340 0.003 0.000 0.210 129 L C 2.643 179.511 176.870 -0.003 0.000 1.076 129 L CA 1.301 56.159 54.840 0.031 0.000 0.749 129 L CB -0.832 41.282 42.059 0.091 0.000 0.893 129 L HN 0.208 nan 8.230 nan 0.000 0.432 130 A N -0.314 122.530 122.820 0.040 0.000 1.972 130 A HA -0.207 4.114 4.320 0.003 0.000 0.219 130 A C 2.083 179.634 177.584 -0.055 0.000 1.169 130 A CA 1.434 53.478 52.037 0.013 0.000 0.635 130 A CB -0.418 18.616 19.000 0.057 0.000 0.810 130 A HN 0.465 nan 8.150 nan 0.000 0.446 131 E N -0.490 119.656 120.200 -0.091 0.000 2.267 131 E HA -0.133 4.219 4.350 0.003 0.000 0.197 131 E C 1.609 177.940 176.600 -0.448 0.000 0.998 131 E CA 1.536 57.815 56.400 -0.203 0.000 0.830 131 E CB -0.147 29.418 29.700 -0.225 0.000 0.751 131 E HN 0.705 nan 8.360 nan 0.000 0.491 132 V N -3.594 116.052 119.914 -0.446 0.000 3.556 132 V HA 0.447 4.569 4.120 0.003 0.000 0.287 132 V C 0.709 176.732 176.094 -0.120 0.000 1.422 132 V CA -0.087 61.926 62.300 -0.479 0.000 1.038 132 V CB 0.211 31.601 31.823 -0.721 0.000 0.850 132 V HN 0.061 nan 8.190 nan 0.000 0.437 133 A N 0.848 123.623 122.820 -0.075 0.000 2.346 133 A HA 0.707 5.028 4.320 0.003 0.000 0.252 133 A C 0.452 178.046 177.584 0.017 0.000 1.089 133 A CA 0.490 52.521 52.037 -0.009 0.000 0.797 133 A CB 0.225 19.225 19.000 0.000 0.000 1.047 133 A HN 1.479 nan 8.150 nan 0.000 0.494 134 C N -2.237 117.078 119.300 0.025 0.000 3.335 134 C HA 0.927 5.389 4.460 0.003 0.000 0.356 134 C C 1.269 176.270 174.990 0.018 0.000 1.570 134 C CA -0.084 58.952 59.018 0.030 0.000 1.271 134 C CB 0.514 28.283 27.740 0.047 0.000 1.873 134 C HN 2.658 nan 8.230 nan 0.000 0.439 135 G N 1.031 109.840 108.800 0.015 0.000 2.660 135 G HA2 -0.270 3.692 3.960 0.003 0.000 0.338 135 G HA3 -0.270 3.692 3.960 0.003 0.000 0.338 135 G C 0.334 175.234 174.900 0.001 0.000 1.336 135 G CA 1.379 46.483 45.100 0.008 0.000 0.990 135 G HN 0.991 nan 8.290 nan 0.000 0.537 136 D N 0.255 120.655 120.400 0.000 0.000 2.327 136 D HA 0.011 4.653 4.640 0.003 0.000 0.205 136 D C 1.885 178.182 176.300 -0.006 0.000 0.989 136 D CA 0.676 54.673 54.000 -0.006 0.000 0.873 136 D CB -0.260 40.536 40.800 -0.006 0.000 0.955 136 D HN 0.472 nan 8.370 nan 0.000 0.515 137 D N 1.642 122.043 120.400 0.003 0.000 2.149 137 D HA -0.222 4.419 4.640 0.003 0.000 0.194 137 D C 1.971 178.274 176.300 0.005 0.000 1.001 137 D CA 0.854 54.859 54.000 0.008 0.000 0.849 137 D CB 0.186 40.996 40.800 0.018 0.000 0.939 137 D HN 0.129 nan 8.370 nan 0.000 0.449 138 R N 0.283 120.784 120.500 0.001 0.000 2.081 138 R HA -0.179 4.163 4.340 0.003 0.000 0.235 138 R C 2.686 178.975 176.300 -0.017 0.000 1.131 138 R CA 2.242 58.339 56.100 -0.005 0.000 0.960 138 R CB -0.144 30.150 30.300 -0.009 0.000 0.856 138 R HN 0.104 nan 8.270 nan 0.000 0.436 139 K N -0.108 120.278 120.400 -0.022 0.000 2.026 139 K HA -0.179 4.143 4.320 0.003 0.000 0.208 139 K C 2.297 178.869 176.600 -0.047 0.000 1.048 139 K CA 2.044 58.312 56.287 -0.032 0.000 0.929 139 K CB -1.643 30.840 32.500 -0.029 0.000 0.713 139 K HN 0.576 nan 8.250 nan 0.000 0.439 140 Q N 0.465 120.235 119.800 -0.050 0.000 2.002 140 Q HA -0.196 4.146 4.340 0.003 0.000 0.204 140 Q C 2.653 178.568 176.000 -0.142 0.000 0.988 140 Q CA 2.788 58.541 55.803 -0.084 0.000 0.843 140 Q CB -1.781 26.923 28.738 -0.056 0.000 0.908 140 Q HN 0.743 nan 8.270 nan 0.000 0.420 141 T N 1.061 115.566 114.554 -0.082 0.000 2.624 141 T HA -0.186 4.165 4.350 0.003 0.000 0.268 141 T C 1.982 176.616 174.700 -0.111 0.000 1.041 141 T CA 1.727 63.786 62.100 -0.068 0.000 1.159 141 T CB -0.455 68.446 68.868 0.055 0.000 0.863 141 T HN 0.538 nan 8.240 nan 0.000 0.434 142 I N 0.998 121.552 120.570 -0.027 0.000 2.142 142 I HA -0.185 3.987 4.170 0.003 0.000 0.240 142 I C 2.447 178.578 176.117 0.022 0.000 1.078 142 I CA 1.323 62.665 61.300 0.070 0.000 1.343 142 I CB -0.429 37.594 38.000 0.038 0.000 1.046 142 I HN 0.141 nan 8.210 nan 0.000 0.405 143 D N 0.958 121.316 120.400 -0.070 0.000 2.116 143 D HA -0.189 4.453 4.640 0.003 0.000 0.193 143 D C 1.915 178.073 176.300 -0.237 0.000 0.998 143 D CA 1.252 55.187 54.000 -0.108 0.000 0.836 143 D CB -0.525 40.209 40.800 -0.109 0.000 0.951 143 D HN 0.323 nan 8.370 nan 0.000 0.449 144 N N 0.134 118.573 118.700 -0.435 0.000 2.166 144 N HA -0.119 4.622 4.740 0.003 0.000 0.186 144 N C 1.821 176.914 175.510 -0.695 0.000 1.019 144 N CA 0.643 53.236 53.050 -0.761 0.000 0.856 144 N CB -0.232 37.257 38.487 -1.664 0.000 0.993 144 N HN 0.049 nan 8.380 nan 0.000 0.426 145 S N 1.233 116.623 115.700 -0.516 0.000 2.348 145 S HA -0.198 4.274 4.470 0.003 0.000 0.221 145 S C 1.966 176.206 174.600 -0.599 0.000 1.033 145 S CA 1.419 59.362 58.200 -0.429 0.000 1.010 145 S CB -0.127 62.963 63.200 -0.185 0.000 0.891 145 S HN 0.350 nan 8.310 nan 0.000 0.442 146 Q N 0.252 119.781 119.800 -0.453 0.000 2.096 146 Q HA -0.052 4.289 4.340 0.003 0.000 0.204 146 Q C 2.066 177.916 176.000 -0.250 0.000 0.982 146 Q CA 1.980 57.560 55.803 -0.371 0.000 0.850 146 Q CB -0.980 27.737 28.738 -0.036 0.000 0.901 146 Q HN 0.610 nan 8.270 nan 0.000 0.422 147 G N -0.201 108.472 108.800 -0.212 0.000 2.422 147 G HA2 -0.231 3.731 3.960 0.003 0.000 0.218 147 G HA3 -0.231 3.731 3.960 0.003 0.000 0.218 147 G C 1.401 176.199 174.900 -0.171 0.000 1.146 147 G CA 0.824 45.834 45.100 -0.150 0.000 0.769 147 G HN 0.513 nan 8.290 nan 0.000 0.547 148 A N 0.103 122.765 122.820 -0.265 0.000 1.854 148 A HA 0.109 4.431 4.320 0.003 0.000 0.214 148 A C 2.212 179.634 177.584 -0.270 0.000 1.192 148 A CA 1.374 53.261 52.037 -0.249 0.000 0.611 148 A CB -0.658 18.168 19.000 -0.291 0.000 0.832 148 A HN 0.297 nan 8.150 nan 0.000 0.442 149 Y N -0.091 119.914 120.300 -0.491 0.000 2.081 149 Y HA -0.277 4.275 4.550 0.003 0.000 0.280 149 Y C 2.734 178.288 175.900 -0.575 0.000 1.163 149 Y CA 1.901 59.529 58.100 -0.787 0.000 1.135 149 Y CB -0.974 36.495 38.460 -1.651 0.000 0.970 149 Y HN 0.440 nan 8.280 nan 0.000 0.498 150 Q N 0.389 120.052 119.800 -0.228 0.000 2.084 150 Q HA -0.209 4.133 4.340 0.003 0.000 0.202 150 Q C 2.237 178.343 176.000 0.176 0.000 0.978 150 Q CA 2.093 57.986 55.803 0.151 0.000 0.844 150 Q CB -0.324 28.526 28.738 0.188 0.000 0.898 150 Q HN 0.596 nan 8.270 nan 0.000 0.426 151 E N -1.081 119.154 120.200 0.059 0.000 2.051 151 E HA -0.188 4.163 4.350 0.003 0.000 0.192 151 E C 1.777 178.426 176.600 0.082 0.000 0.991 151 E CA 0.989 57.426 56.400 0.061 0.000 0.799 151 E CB -0.252 29.457 29.700 0.016 0.000 0.748 151 E HN 0.445 nan 8.360 nan 0.000 0.449 152 A N 0.619 123.480 122.820 0.069 0.000 1.908 152 A HA -0.202 4.120 4.320 0.003 0.000 0.218 152 A C 1.998 179.688 177.584 0.176 0.000 1.181 152 A CA 1.367 53.459 52.037 0.092 0.000 0.627 152 A CB -0.898 18.145 19.000 0.072 0.000 0.818 152 A HN 0.488 nan 8.150 nan 0.000 0.445 153 F N 1.334 121.327 119.950 0.072 0.000 2.102 153 F HA -0.173 4.356 4.527 0.002 0.000 0.298 153 F C 1.874 177.736 175.800 0.103 0.000 1.105 153 F CA 1.950 60.039 58.000 0.148 0.000 1.239 153 F CB -0.364 38.831 39.000 0.324 0.000 0.991 153 F HN 0.260 nan 8.300 nan 0.000 0.474 154 D N 0.485 120.958 120.400 0.122 0.000 2.092 154 D HA -0.204 4.437 4.640 0.003 0.000 0.193 154 D C 2.490 178.763 176.300 -0.045 0.000 0.994 154 D CA 2.038 56.036 54.000 -0.004 0.000 0.828 154 D CB -0.651 40.188 40.800 0.065 0.000 0.963 154 D HN 0.331 nan 8.370 nan 0.000 0.450 155 I N 1.380 121.948 120.570 -0.002 0.000 2.208 155 I HA -0.299 3.872 4.170 0.003 0.000 0.245 155 I C 2.575 178.662 176.117 -0.049 0.000 1.097 155 I CA 1.398 62.688 61.300 -0.017 0.000 1.363 155 I CB -0.366 37.635 38.000 0.003 0.000 1.051 155 I HN 0.009 nan 8.210 nan 0.000 0.413 156 S N 0.946 116.614 115.700 -0.053 0.000 2.370 156 S HA -0.231 4.240 4.470 0.003 0.000 0.226 156 S C 1.965 176.494 174.600 -0.119 0.000 1.033 156 S CA 1.097 59.250 58.200 -0.077 0.000 1.011 156 S CB -0.502 62.674 63.200 -0.040 0.000 0.852 156 S HN 0.409 nan 8.310 nan 0.000 0.457 157 K N 0.861 121.142 120.400 -0.198 0.000 2.147 157 K HA -0.042 4.279 4.320 0.003 0.000 0.205 157 K C 2.471 179.002 176.600 -0.114 0.000 1.049 157 K CA 1.254 57.420 56.287 -0.203 0.000 0.936 157 K CB -0.185 32.128 32.500 -0.312 0.000 0.722 157 K HN 0.372 nan 8.250 nan 0.000 0.446 158 K N 0.729 121.077 120.400 -0.088 0.000 2.167 158 K HA -0.047 4.274 4.320 0.003 0.000 0.203 158 K C 1.452 178.027 176.600 -0.042 0.000 1.052 158 K CA 1.111 57.365 56.287 -0.053 0.000 0.956 158 K CB 0.141 32.619 32.500 -0.038 0.000 0.735 158 K HN 0.206 nan 8.250 nan 0.000 0.451 159 E N -1.275 118.897 120.200 -0.047 0.000 2.453 159 E HA 0.304 4.656 4.350 0.003 0.000 0.211 159 E C 0.253 176.831 176.600 -0.037 0.000 0.897 159 E CA 0.239 56.617 56.400 -0.037 0.000 1.063 159 E CB 0.606 30.282 29.700 -0.040 0.000 1.080 159 E HN 0.410 nan 8.360 nan 0.000 0.512 160 M N 1.170 120.740 119.600 -0.049 0.000 2.598 160 M HA 0.268 4.750 4.480 0.003 0.000 0.317 160 M C -0.101 176.203 176.300 0.007 0.000 1.179 160 M CA -0.794 54.485 55.300 -0.036 0.000 0.936 160 M CB 2.203 34.731 32.600 -0.121 0.000 1.713 160 M HN -0.312 nan 8.290 nan 0.000 0.460 161 Q N 2.654 122.491 119.800 0.060 0.000 2.364 161 Q HA 0.132 4.473 4.340 0.003 0.000 0.267 161 Q C -1.650 174.389 176.000 0.063 0.000 0.999 161 Q CA -1.135 54.702 55.803 0.058 0.000 0.886 161 Q CB 0.428 29.207 28.738 0.069 0.000 1.243 161 Q HN 0.376 nan 8.270 nan 0.000 0.415 162 P HA -0.093 nan 4.420 nan 0.000 0.230 162 P C 0.781 178.098 177.300 0.029 0.000 1.158 162 P CA 1.133 64.248 63.100 0.025 0.000 0.769 162 P CB 0.152 31.855 31.700 0.004 0.000 0.807 163 T N -5.726 108.845 114.554 0.029 0.000 3.065 163 T HA -0.024 4.327 4.350 0.003 0.000 0.252 163 T C 1.011 175.730 174.700 0.032 0.000 1.099 163 T CA -0.099 62.002 62.100 0.003 0.000 1.063 163 T CB -0.949 67.908 68.868 -0.018 0.000 0.948 163 T HN 0.117 nan 8.240 nan 0.000 0.506 164 H N 3.532 122.601 119.070 -0.002 0.000 3.125 164 H HA 0.073 4.630 4.556 0.003 0.000 0.310 164 H C -1.777 173.564 175.328 0.021 0.000 0.980 164 H CA -1.488 54.566 56.048 0.011 0.000 1.422 164 H CB 1.367 31.139 29.762 0.017 0.000 1.432 164 H HN 0.048 nan 8.280 nan 0.000 0.577 165 P HA -0.166 nan 4.420 nan 0.000 0.218 165 P C 1.678 179.124 177.300 0.244 0.000 1.148 165 P CA 0.705 63.880 63.100 0.125 0.000 0.822 165 P CB 0.363 32.084 31.700 0.036 0.000 0.784 166 I N -0.395 120.447 120.570 0.453 0.000 2.252 166 I HA -0.167 4.005 4.170 0.003 0.000 0.245 166 I C 2.565 178.780 176.117 0.163 0.000 1.102 166 I CA 1.457 62.921 61.300 0.273 0.000 1.385 166 I CB -1.399 36.726 38.000 0.209 0.000 1.064 166 I HN 0.010 nan 8.210 nan 0.000 0.414 167 R N 1.253 121.840 120.500 0.145 0.000 2.073 167 R HA -0.136 4.205 4.340 0.003 0.000 0.234 167 R C 2.436 178.824 176.300 0.146 0.000 1.134 167 R CA 1.262 57.428 56.100 0.111 0.000 0.952 167 R CB -0.258 30.087 30.300 0.074 0.000 0.850 167 R HN 0.253 nan 8.270 nan 0.000 0.433 168 L N -0.035 121.271 121.223 0.138 0.000 2.012 168 L HA -0.121 4.220 4.340 0.003 0.000 0.210 168 L C 2.651 179.595 176.870 0.122 0.000 1.073 168 L CA 1.601 56.513 54.840 0.121 0.000 0.748 168 L CB -0.907 41.200 42.059 0.082 0.000 0.891 168 L HN 0.501 nan 8.230 nan 0.000 0.431 169 G N 0.154 109.024 108.800 0.116 0.000 2.440 169 G HA2 -0.303 3.658 3.960 0.003 0.000 0.218 169 G HA3 -0.303 3.658 3.960 0.003 0.000 0.218 169 G C 1.580 176.540 174.900 0.101 0.000 1.154 169 G CA 0.991 46.151 45.100 0.099 0.000 0.767 169 G HN 0.248 nan 8.290 nan 0.000 0.552 170 L N 1.430 122.725 121.223 0.120 0.000 2.017 170 L HA 0.138 4.479 4.340 0.003 0.000 0.208 170 L C 3.054 180.021 176.870 0.161 0.000 1.073 170 L CA 2.288 57.210 54.840 0.137 0.000 0.745 170 L CB -0.896 41.270 42.059 0.179 0.000 0.894 170 L HN 0.234 nan 8.230 nan 0.000 0.432 171 A N -0.416 122.540 122.820 0.227 0.000 1.883 171 A HA -0.246 4.076 4.320 0.003 0.000 0.217 171 A C 2.285 179.956 177.584 0.145 0.000 1.186 171 A CA 2.130 54.305 52.037 0.230 0.000 0.624 171 A CB -1.203 17.949 19.000 0.253 0.000 0.822 171 A HN 0.522 nan 8.150 nan 0.000 0.444 172 L N 0.399 121.698 121.223 0.126 0.000 2.013 172 L HA -0.221 4.121 4.340 0.003 0.000 0.212 172 L C 1.849 178.791 176.870 0.119 0.000 1.073 172 L CA 2.605 57.511 54.840 0.111 0.000 0.753 172 L CB -0.789 41.320 42.059 0.084 0.000 0.890 172 L HN 0.391 nan 8.230 nan 0.000 0.432 173 N N -1.298 117.444 118.700 0.069 0.000 2.171 173 N HA -0.160 4.581 4.740 0.003 0.000 0.184 173 N C 1.746 177.179 175.510 -0.129 0.000 1.021 173 N CA 1.045 54.111 53.050 0.027 0.000 0.854 173 N CB -0.599 37.920 38.487 0.055 0.000 0.994 173 N HN 0.278 nan 8.380 nan 0.000 0.426 174 F N 2.316 121.943 119.950 -0.538 0.000 2.120 174 F HA -0.187 4.342 4.527 0.003 0.000 0.300 174 F C 2.505 178.267 175.800 -0.064 0.000 1.095 174 F CA 1.310 58.929 58.000 -0.634 0.000 1.249 174 F CB -0.954 37.728 39.000 -0.530 0.000 0.995 174 F HN 0.095 nan 8.300 nan 0.000 0.480 175 S N -0.755 115.055 115.700 0.183 0.000 2.383 175 S HA -0.114 4.358 4.470 0.003 0.000 0.227 175 S C 2.200 176.984 174.600 0.306 0.000 1.026 175 S CA 1.260 59.583 58.200 0.205 0.000 0.981 175 S CB -1.078 62.276 63.200 0.257 0.000 0.818 175 S HN 0.131 nan 8.310 nan 0.000 0.472 176 V N 1.217 121.351 119.914 0.368 0.000 2.358 176 V HA -0.072 4.050 4.120 0.003 0.000 0.246 176 V C 2.100 178.351 176.094 0.262 0.000 1.047 176 V CA 1.999 64.525 62.300 0.376 0.000 1.035 176 V CB -1.022 31.012 31.823 0.351 0.000 0.658 176 V HN 0.582 nan 8.190 nan 0.000 0.452 177 F N 0.088 120.108 119.950 0.117 0.000 2.091 177 F HA -0.283 4.246 4.527 0.002 0.000 0.299 177 F C 2.230 178.034 175.800 0.007 0.000 1.103 177 F CA 1.971 60.021 58.000 0.083 0.000 1.228 177 F CB -0.482 38.583 39.000 0.108 0.000 0.984 177 F HN 0.167 nan 8.300 nan 0.000 0.477 178 Y N -1.426 118.934 120.300 0.101 0.000 2.181 178 Y HA -0.291 4.261 4.550 0.003 0.000 0.288 178 Y C 2.400 178.143 175.900 -0.261 0.000 1.146 178 Y CA 2.359 60.391 58.100 -0.113 0.000 1.164 178 Y CB -0.967 37.413 38.460 -0.132 0.000 0.982 178 Y HN 0.263 nan 8.280 nan 0.000 0.515 179 Y N 0.734 120.876 120.300 -0.262 0.000 2.220 179 Y HA -0.193 4.358 4.550 0.003 0.000 0.291 179 Y C 2.373 178.044 175.900 -0.382 0.000 1.129 179 Y CA 1.941 59.714 58.100 -0.545 0.000 1.161 179 Y CB -0.102 37.579 38.460 -1.297 0.000 0.997 179 Y HN 0.337 nan 8.280 nan 0.000 0.522 180 E N -1.418 118.709 120.200 -0.122 0.000 2.330 180 E HA -0.016 4.335 4.350 0.003 0.000 0.200 180 E C 1.561 178.047 176.600 -0.189 0.000 0.922 180 E CA 0.557 56.907 56.400 -0.085 0.000 0.935 180 E CB -0.112 29.667 29.700 0.132 0.000 0.917 180 E HN 0.309 nan 8.360 nan 0.000 0.491 181 I N 1.395 121.780 120.570 -0.308 0.000 2.364 181 I HA -0.038 4.134 4.170 0.003 0.000 0.241 181 I C 2.509 178.339 176.117 -0.479 0.000 1.082 181 I CA 0.734 61.779 61.300 -0.425 0.000 1.401 181 I CB -0.862 36.725 38.000 -0.689 0.000 1.126 181 I HN 0.204 nan 8.210 nan 0.000 0.429 182 L N 0.100 120.949 121.223 -0.623 0.000 2.313 182 L HA -0.033 4.309 4.340 0.003 0.000 0.214 182 L C 0.667 177.351 176.870 -0.310 0.000 1.119 182 L CA 0.596 55.171 54.840 -0.442 0.000 0.809 182 L CB -0.578 41.198 42.059 -0.471 0.000 0.933 182 L HN 0.409 nan 8.230 nan 0.000 0.449 183 N N 0.104 118.594 118.700 -0.350 0.000 2.776 183 N HA -0.171 4.571 4.740 0.003 0.000 0.250 183 N C -0.558 174.768 175.510 -0.307 0.000 1.112 183 N CA 0.273 53.100 53.050 -0.371 0.000 0.733 183 N CB -0.886 37.428 38.487 -0.287 0.000 1.097 183 N HN 0.277 nan 8.380 nan 0.000 0.558 184 N N 0.419 118.988 118.700 -0.218 0.000 2.602 184 N HA 0.195 4.937 4.740 0.003 0.000 0.238 184 N C -1.896 173.513 175.510 -0.169 0.000 1.084 184 N CA -1.296 51.680 53.050 -0.122 0.000 0.952 184 N CB 1.119 39.626 38.487 0.033 0.000 1.244 184 N HN 0.305 nan 8.380 nan 0.000 0.512 185 P HA -0.032 nan 4.420 nan 0.000 0.219 185 P C 0.777 178.043 177.300 -0.057 0.000 1.150 185 P CA 1.017 63.989 63.100 -0.213 0.000 0.814 185 P CB 0.637 32.208 31.700 -0.215 0.000 0.787 186 E N -0.358 119.808 120.200 -0.057 0.000 2.107 186 E HA -0.050 4.301 4.350 0.003 0.000 0.191 186 E C 1.985 178.541 176.600 -0.072 0.000 0.982 186 E CA 0.801 57.182 56.400 -0.032 0.000 0.809 186 E CB -1.020 28.660 29.700 -0.032 0.000 0.756 186 E HN 0.201 nan 8.360 nan 0.000 0.459 187 L N 0.284 121.431 121.223 -0.127 0.000 2.083 187 L HA -0.120 4.221 4.340 0.003 0.000 0.209 187 L C 2.441 179.111 176.870 -0.334 0.000 1.083 187 L CA 1.012 55.688 54.840 -0.273 0.000 0.752 187 L CB -0.698 41.130 42.059 -0.385 0.000 0.899 187 L HN 0.145 nan 8.230 nan 0.000 0.433 188 A N -0.256 122.447 122.820 -0.194 0.000 1.883 188 A HA -0.254 4.068 4.320 0.003 0.000 0.217 188 A C 2.441 180.071 177.584 0.077 0.000 1.186 188 A CA 2.128 54.111 52.037 -0.088 0.000 0.624 188 A CB -1.211 17.691 19.000 -0.164 0.000 0.822 188 A HN 0.540 nan 8.150 nan 0.000 0.444 189 C N -1.357 118.012 119.300 0.115 0.000 2.429 189 C HA -0.064 4.398 4.460 0.003 0.000 0.277 189 C C 3.045 178.066 174.990 0.052 0.000 1.262 189 C CA 1.514 60.630 59.018 0.162 0.000 1.733 189 C CB -1.505 26.318 27.740 0.139 0.000 2.010 189 C HN 0.652 nan 8.230 nan 0.000 0.483 190 T N 1.106 115.648 114.554 -0.020 0.000 2.821 190 T HA -0.133 4.218 4.350 0.003 0.000 0.267 190 T C 1.749 176.422 174.700 -0.045 0.000 1.046 190 T CA 1.034 63.111 62.100 -0.038 0.000 1.139 190 T CB -0.315 68.509 68.868 -0.073 0.000 0.871 190 T HN 0.488 nan 8.240 nan 0.000 0.454 191 L N 0.483 121.634 121.223 -0.120 0.000 2.017 191 L HA -0.099 4.242 4.340 0.003 0.000 0.208 191 L C 2.725 179.601 176.870 0.010 0.000 1.073 191 L CA 1.535 56.291 54.840 -0.141 0.000 0.745 191 L CB -0.471 41.366 42.059 -0.369 0.000 0.894 191 L HN 0.265 nan 8.230 nan 0.000 0.432 192 A N -0.632 122.220 122.820 0.053 0.000 1.855 192 A HA -0.234 4.088 4.320 0.003 0.000 0.215 192 A C 2.376 180.021 177.584 0.101 0.000 1.191 192 A CA 1.741 53.835 52.037 0.096 0.000 0.613 192 A CB -0.567 18.494 19.000 0.101 0.000 0.829 192 A HN 0.356 nan 8.150 nan 0.000 0.442 193 K N -0.723 119.712 120.400 0.058 0.000 2.074 193 K HA -0.167 4.155 4.320 0.003 0.000 0.209 193 K C 2.062 178.746 176.600 0.140 0.000 1.048 193 K CA 1.978 58.300 56.287 0.059 0.000 0.926 193 K CB -0.371 32.139 32.500 0.017 0.000 0.713 193 K HN 0.507 nan 8.250 nan 0.000 0.444 194 T N 0.730 115.348 114.554 0.107 0.000 2.674 194 T HA -0.142 4.210 4.350 0.003 0.000 0.265 194 T C 1.894 176.675 174.700 0.136 0.000 1.039 194 T CA 1.495 63.661 62.100 0.110 0.000 1.150 194 T CB -0.333 68.590 68.868 0.093 0.000 0.864 194 T HN 0.401 nan 8.240 nan 0.000 0.427 195 A N 1.053 123.968 122.820 0.158 0.000 1.883 195 A HA -0.056 4.265 4.320 0.003 0.000 0.217 195 A C 2.023 179.692 177.584 0.141 0.000 1.186 195 A CA 1.561 53.689 52.037 0.153 0.000 0.624 195 A CB -1.103 18.005 19.000 0.181 0.000 0.822 195 A HN 0.467 nan 8.150 nan 0.000 0.444 196 F N 1.290 121.257 119.950 0.028 0.000 2.025 196 F HA -0.282 4.246 4.527 0.002 0.000 0.297 196 F C 1.977 177.783 175.800 0.009 0.000 1.132 196 F CA 2.516 60.521 58.000 0.008 0.000 1.191 196 F CB -0.336 38.661 39.000 -0.005 0.000 0.963 196 F HN 0.262 nan 8.300 nan 0.000 0.481 197 D N 0.249 120.816 120.400 0.280 0.000 2.116 197 D HA -0.202 4.439 4.640 0.003 0.000 0.193 197 D C 2.172 178.478 176.300 0.010 0.000 0.998 197 D CA 1.880 55.969 54.000 0.148 0.000 0.836 197 D CB -0.537 40.362 40.800 0.165 0.000 0.951 197 D HN 0.524 nan 8.370 nan 0.000 0.449 198 E N 0.091 120.305 120.200 0.024 0.000 2.204 198 E HA -0.066 4.285 4.350 0.003 0.000 0.194 198 E C 2.000 178.578 176.600 -0.036 0.000 0.989 198 E CA 0.783 57.183 56.400 0.001 0.000 0.824 198 E CB 0.033 29.743 29.700 0.018 0.000 0.756 198 E HN 0.219 nan 8.360 nan 0.000 0.477 199 A N 1.195 123.968 122.820 -0.077 0.000 1.872 199 A HA -0.112 4.210 4.320 0.003 0.000 0.214 199 A C 2.145 179.631 177.584 -0.165 0.000 1.187 199 A CA 0.609 52.576 52.037 -0.116 0.000 0.614 199 A CB -0.477 18.433 19.000 -0.149 0.000 0.826 199 A HN 0.191 nan 8.150 nan 0.000 0.442 200 I N -0.107 120.300 120.570 -0.273 0.000 2.248 200 I HA -0.332 3.839 4.170 0.003 0.000 0.248 200 I C 2.769 178.826 176.117 -0.101 0.000 1.107 200 I CA 1.253 62.403 61.300 -0.250 0.000 1.373 200 I CB -0.085 37.718 38.000 -0.329 0.000 1.055 200 I HN 0.370 nan 8.210 nan 0.000 0.418 201 A N 0.137 122.917 122.820 -0.066 0.000 1.865 201 A HA -0.266 4.055 4.320 0.003 0.000 0.217 201 A C 2.180 179.752 177.584 -0.020 0.000 1.191 201 A CA 2.274 54.295 52.037 -0.027 0.000 0.623 201 A CB -1.194 17.797 19.000 -0.015 0.000 0.826 201 A HN 0.504 nan 8.150 nan 0.000 0.444 202 E N -0.388 119.798 120.200 -0.024 0.000 2.368 202 E HA 0.505 4.857 4.350 0.003 0.000 0.188 202 E C 1.340 177.941 176.600 0.002 0.000 1.061 202 E CA 0.283 56.677 56.400 -0.009 0.000 0.933 202 E CB -0.733 28.962 29.700 -0.008 0.000 1.091 202 E HN 0.611 nan 8.360 nan 0.000 0.458 203 L N -0.172 121.056 121.223 0.007 0.000 2.209 203 L HA -0.019 4.322 4.340 0.003 0.000 0.207 203 L C 1.292 178.216 176.870 0.090 0.000 1.094 203 L CA 0.765 55.643 54.840 0.063 0.000 0.790 203 L CB 0.122 42.232 42.059 0.086 0.000 0.932 203 L HN 0.236 nan 8.230 nan 0.000 0.447 204 D N -0.529 119.896 120.400 0.041 0.000 2.309 204 D HA -0.142 4.500 4.640 0.003 0.000 0.212 204 D C 1.960 178.264 176.300 0.006 0.000 0.968 204 D CA 0.884 54.891 54.000 0.011 0.000 0.882 204 D CB -0.142 40.656 40.800 -0.003 0.000 0.918 204 D HN 0.191 nan 8.370 nan 0.000 0.503 205 T N 1.045 115.609 114.554 0.017 0.000 2.624 205 T HA -0.186 4.165 4.350 0.003 0.000 0.266 205 T C 1.084 175.795 174.700 0.018 0.000 1.050 205 T CA 0.832 62.941 62.100 0.015 0.000 1.163 205 T CB -0.294 68.585 68.868 0.019 0.000 0.861 205 T HN 0.156 nan 8.240 nan 0.000 0.443 206 L N 2.820 124.072 121.223 0.049 0.000 2.371 206 L HA 0.247 4.588 4.340 0.003 0.000 0.272 206 L C 0.846 177.729 176.870 0.021 0.000 1.124 206 L CA -1.001 53.875 54.840 0.060 0.000 0.816 206 L CB 0.251 42.391 42.059 0.135 0.000 1.129 206 L HN 0.370 nan 8.230 nan 0.000 0.448 207 N N 1.797 120.506 118.700 0.014 0.000 2.381 207 N HA -0.100 4.642 4.740 0.003 0.000 0.241 207 N C 0.570 176.088 175.510 0.015 0.000 1.279 207 N CA -0.091 52.956 53.050 -0.006 0.000 0.896 207 N CB 0.728 39.215 38.487 -0.001 0.000 1.118 207 N HN 0.720 nan 8.380 nan 0.000 0.438 208 E N 0.871 121.056 120.200 -0.026 0.000 2.113 208 E HA -0.369 3.983 4.350 0.003 0.000 0.210 208 E C 1.665 178.322 176.600 0.094 0.000 1.040 208 E CA 2.997 59.400 56.400 0.004 0.000 0.847 208 E CB -0.466 29.221 29.700 -0.022 0.000 0.755 208 E HN 0.808 nan 8.360 nan 0.000 0.459 209 D N -0.345 120.086 120.400 0.053 0.000 2.087 209 D HA -0.223 4.419 4.640 0.003 0.000 0.192 209 D C 2.012 178.341 176.300 0.049 0.000 0.993 209 D CA 2.580 56.607 54.000 0.045 0.000 0.828 209 D CB -1.119 39.693 40.800 0.020 0.000 0.968 209 D HN 0.393 nan 8.370 nan 0.000 0.448 210 S N -1.022 114.701 115.700 0.038 0.000 2.359 210 S HA -0.198 4.273 4.470 0.003 0.000 0.224 210 S C 2.047 176.670 174.600 0.038 0.000 1.035 210 S CA 1.681 59.887 58.200 0.011 0.000 1.018 210 S CB -0.957 62.234 63.200 -0.014 0.000 0.876 210 S HN 0.693 nan 8.310 nan 0.000 0.448 211 Y N 3.591 123.868 120.300 -0.039 0.000 2.030 211 Y HA -0.319 4.233 4.550 0.003 0.000 0.272 211 Y C 2.915 178.798 175.900 -0.028 0.000 1.185 211 Y CA 2.971 61.050 58.100 -0.035 0.000 1.120 211 Y CB -1.175 37.267 38.460 -0.030 0.000 0.955 211 Y HN 0.393 nan 8.280 nan 0.000 0.495 212 K N 0.341 120.807 120.400 0.109 0.000 2.113 212 K HA -0.233 4.089 4.320 0.003 0.000 0.208 212 K C 1.673 178.238 176.600 -0.059 0.000 1.047 212 K CA 2.129 58.424 56.287 0.012 0.000 0.928 212 K CB -1.325 31.221 32.500 0.077 0.000 0.716 212 K HN 0.685 nan 8.250 nan 0.000 0.446 213 D N 0.187 120.561 120.400 -0.044 0.000 2.084 213 D HA -0.103 4.539 4.640 0.003 0.000 0.194 213 D C 2.241 178.496 176.300 -0.074 0.000 0.990 213 D CA 1.817 55.790 54.000 -0.046 0.000 0.826 213 D CB -0.322 40.451 40.800 -0.045 0.000 0.971 213 D HN 0.420 nan 8.370 nan 0.000 0.453 214 S N 0.323 115.951 115.700 -0.120 0.000 2.355 214 S HA -0.129 4.342 4.470 0.003 0.000 0.222 214 S C 2.287 176.783 174.600 -0.174 0.000 1.031 214 S CA 1.914 60.032 58.200 -0.136 0.000 0.993 214 S CB -0.448 62.652 63.200 -0.167 0.000 0.859 214 S HN 0.504 nan 8.310 nan 0.000 0.453 215 T N 1.319 115.699 114.554 -0.289 0.000 2.867 215 T HA -0.004 4.348 4.350 0.003 0.000 0.268 215 T C 1.787 176.407 174.700 -0.133 0.000 1.057 215 T CA 1.002 62.931 62.100 -0.285 0.000 1.136 215 T CB -0.604 67.986 68.868 -0.463 0.000 0.874 215 T HN 0.224 nan 8.240 nan 0.000 0.466 216 L N 1.053 122.218 121.223 -0.097 0.000 2.043 216 L HA 0.036 4.378 4.340 0.003 0.000 0.212 216 L C 2.246 179.102 176.870 -0.023 0.000 1.075 216 L CA 1.610 56.425 54.840 -0.043 0.000 0.752 216 L CB -0.706 41.339 42.059 -0.024 0.000 0.891 216 L HN 0.311 nan 8.230 nan 0.000 0.432 217 I N -1.249 119.309 120.570 -0.020 0.000 2.353 217 I HA -0.254 3.918 4.170 0.003 0.000 0.248 217 I C 2.405 178.536 176.117 0.023 0.000 1.119 217 I CA 1.264 62.568 61.300 0.007 0.000 1.417 217 I CB -0.187 37.827 38.000 0.023 0.000 1.078 217 I HN 0.296 nan 8.210 nan 0.000 0.421 218 M N -0.428 119.179 119.600 0.012 0.000 2.175 218 M HA -0.249 4.232 4.480 0.003 0.000 0.264 218 M C 2.369 178.760 176.300 0.153 0.000 1.063 218 M CA 1.654 57.012 55.300 0.097 0.000 1.119 218 M CB -0.437 32.147 32.600 -0.026 0.000 1.377 218 M HN 0.204 nan 8.290 nan 0.000 0.415 219 Q N 0.897 120.733 119.800 0.061 0.000 2.096 219 Q HA -0.194 4.148 4.340 0.003 0.000 0.208 219 Q C 1.903 177.898 176.000 -0.010 0.000 0.993 219 Q CA 1.772 57.596 55.803 0.034 0.000 0.862 219 Q CB -0.193 28.545 28.738 0.001 0.000 0.915 219 Q HN 0.516 nan 8.270 nan 0.000 0.416 220 L N -0.324 120.888 121.223 -0.019 0.000 2.046 220 L HA -0.208 4.133 4.340 0.003 0.000 0.208 220 L C 2.336 179.139 176.870 -0.112 0.000 1.077 220 L CA 0.820 55.621 54.840 -0.065 0.000 0.747 220 L CB -0.508 41.529 42.059 -0.037 0.000 0.896 220 L HN 0.292 nan 8.230 nan 0.000 0.432 221 L N -0.293 120.906 121.223 -0.040 0.000 1.990 221 L HA -0.278 4.064 4.340 0.003 0.000 0.213 221 L C 2.894 179.641 176.870 -0.205 0.000 1.072 221 L CA 1.599 56.402 54.840 -0.062 0.000 0.755 221 L CB -0.532 41.601 42.059 0.123 0.000 0.889 221 L HN 0.245 nan 8.230 nan 0.000 0.432 222 R N -0.211 120.175 120.500 -0.189 0.000 2.096 222 R HA -0.180 4.161 4.340 0.003 0.000 0.235 222 R C 1.860 177.985 176.300 -0.292 0.000 1.127 222 R CA 1.743 57.631 56.100 -0.354 0.000 0.968 222 R CB -0.123 30.017 30.300 -0.268 0.000 0.861 222 R HN 0.346 nan 8.270 nan 0.000 0.440 223 D N 0.226 120.481 120.400 -0.241 0.000 2.084 223 D HA -0.115 4.526 4.640 0.003 0.000 0.196 223 D C 1.536 177.593 176.300 -0.406 0.000 0.985 223 D CA 0.968 54.816 54.000 -0.254 0.000 0.826 223 D CB -0.443 40.242 40.800 -0.192 0.000 0.978 223 D HN 0.182 nan 8.370 nan 0.000 0.456 224 N N 0.609 118.972 118.700 -0.562 0.000 2.060 224 N HA -0.147 4.595 4.740 0.003 0.000 0.195 224 N C 2.056 176.908 175.510 -1.097 0.000 1.028 224 N CA 0.572 52.961 53.050 -1.101 0.000 0.861 224 N CB -0.533 37.148 38.487 -1.344 0.000 1.029 224 N HN 0.246 nan 8.380 nan 0.000 0.428 225 L N 0.360 121.218 121.223 -0.608 0.000 2.046 225 L HA -0.158 4.184 4.340 0.003 0.000 0.208 225 L C 2.188 178.923 176.870 -0.226 0.000 1.077 225 L CA 1.143 55.796 54.840 -0.311 0.000 0.747 225 L CB -0.732 41.173 42.059 -0.258 0.000 0.896 225 L HN 0.186 nan 8.230 nan 0.000 0.432 226 T N 0.151 114.550 114.554 -0.259 0.000 2.708 226 T HA -0.221 4.130 4.350 0.003 0.000 0.266 226 T C 1.801 176.418 174.700 -0.139 0.000 1.037 226 T CA 1.525 63.523 62.100 -0.170 0.000 1.146 226 T CB -0.295 68.475 68.868 -0.163 0.000 0.865 226 T HN 0.119 nan 8.240 nan 0.000 0.435 227 L N 0.211 121.297 121.223 -0.228 0.000 1.994 227 L HA -0.022 4.319 4.340 0.003 0.000 0.208 227 L C 1.719 178.596 176.870 0.011 0.000 1.071 227 L CA 1.625 56.370 54.840 -0.157 0.000 0.745 227 L CB -0.842 41.043 42.059 -0.289 0.000 0.892 227 L HN 0.381 nan 8.230 nan 0.000 0.431 228 W N -0.066 121.137 121.300 -0.161 0.000 2.848 228 W HA 0.082 4.744 4.660 0.002 0.000 0.241 228 W C 1.396 177.904 176.519 -0.019 0.000 1.289 228 W CA 0.995 58.266 57.345 -0.122 0.000 1.396 228 W CB -1.829 27.497 29.460 -0.223 0.000 1.138 228 W HN 0.452 nan 8.180 nan 0.000 0.677 229 T N -4.216 110.421 114.554 0.138 0.000 3.339 229 T HA 0.571 4.923 4.350 0.003 0.000 0.292 229 T C 0.545 175.276 174.700 0.051 0.000 1.012 229 T CA 0.260 62.411 62.100 0.085 0.000 0.937 229 T CB -0.279 68.615 68.868 0.043 0.000 1.164 229 T HN -0.060 nan 8.240 nan 0.000 0.509 230 S N 0.000 115.736 115.700 0.060 0.000 2.498 230 S HA 0.000 4.472 4.470 0.003 0.000 0.327 230 S CA 0.000 58.223 58.200 0.039 0.000 1.107 230 S CB 0.000 63.210 63.200 0.017 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517