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 1bx4_1_A DATA FIRST_RESID 4 DATA SEQUENCE VRENILFGMG NPLLDISAVV DKDFLDKYSL KPNDQILAED KHKELFDELV DATA SEQUENCE KKFKVEYHAG GSTQNSIKVA QWMIQQPHKA ATFFGCIGID KFGEILKRKA DATA SEQUENCE AEAHVDAHYY EQNEQPTGTC AACITGDNRS LIANLAAANC YKKEKHLDLE DATA SEQUENCE KNWMLVEKAR VCYIAGFFLT VSPESVLKVA HHASENNRIF TLNLSAPFIS DATA SEQUENCE QFYKESLMKV MPYVDILFGN ETEAATFARE QGFETKDIKE IAKKTQALPK DATA SEQUENCE MNSKRQRIVI FTQGRDDTIM ATESEVTAFA VLDQDQKEII DTNGAGDAFV DATA SEQUENCE GGFLSQLVSD KPLTECIRAG HYAASIIIRR TGCTFPEKPD FH 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.086 176.094 -0.014 0.000 1.182 4 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 4 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 5 R N 1.792 122.289 120.500 -0.005 0.000 2.950 5 R HA 0.601 4.940 4.340 -0.002 0.000 0.253 5 R C -0.709 175.601 176.300 0.017 0.000 1.168 5 R CA -0.622 55.479 56.100 0.002 0.000 1.014 5 R CB 1.055 31.355 30.300 0.000 0.000 1.228 5 R HN 0.429 nan 8.270 nan 0.000 0.487 6 E N 1.430 121.646 120.200 0.026 0.000 2.413 6 E HA 0.031 4.379 4.350 -0.002 0.000 0.263 6 E C -0.258 176.370 176.600 0.047 0.000 1.015 6 E CA 0.363 56.791 56.400 0.047 0.000 0.916 6 E CB 0.179 29.913 29.700 0.057 0.000 0.947 6 E HN 0.572 nan 8.360 nan 0.000 0.440 7 N N 1.505 120.244 118.700 0.065 0.000 2.708 7 N HA -0.256 4.483 4.740 -0.002 0.000 0.251 7 N C 0.507 176.042 175.510 0.043 0.000 1.123 7 N CA 0.547 53.636 53.050 0.066 0.000 0.739 7 N CB -0.986 37.536 38.487 0.058 0.000 1.113 7 N HN 0.462 nan 8.380 nan 0.000 0.561 8 I N -0.028 120.564 120.570 0.036 0.000 2.676 8 I HA 0.017 4.186 4.170 -0.002 0.000 0.259 8 I C 0.695 176.836 176.117 0.041 0.000 1.194 8 I CA 0.915 62.230 61.300 0.025 0.000 1.473 8 I CB 0.214 38.222 38.000 0.014 0.000 1.096 8 I HN 0.270 nan 8.210 nan 0.000 0.443 9 L N 0.244 121.499 121.223 0.055 0.000 2.356 9 L HA 0.474 4.812 4.340 -0.002 0.000 0.277 9 L C -1.333 175.597 176.870 0.099 0.000 0.996 9 L CA -0.532 54.349 54.840 0.068 0.000 0.822 9 L CB 1.356 43.437 42.059 0.036 0.000 1.256 9 L HN -0.008 nan 8.230 nan 0.000 0.413 10 F N 4.136 124.058 119.950 -0.047 0.000 2.482 10 F HA 0.869 5.395 4.527 -0.002 0.000 0.331 10 F C 0.076 175.831 175.800 -0.076 0.000 1.115 10 F CA -0.261 57.669 58.000 -0.116 0.000 0.955 10 F CB 1.835 40.709 39.000 -0.209 0.000 1.136 10 F HN 0.596 nan 8.300 nan 0.000 0.452 11 G N 6.287 114.446 108.800 -1.068 0.000 2.612 11 G HA2 0.664 4.623 3.960 -0.002 0.000 0.298 11 G HA3 0.664 4.623 3.960 -0.002 0.000 0.298 11 G C -1.770 172.389 174.900 -1.235 0.000 1.336 11 G CA -1.042 43.597 45.100 -0.767 0.000 0.953 11 G HN 0.902 nan 8.290 nan 0.000 0.482 12 M N 0.737 119.811 119.600 -0.877 0.000 2.470 12 M HA 0.875 5.354 4.480 -0.002 0.000 0.285 12 M C -0.273 175.461 176.300 -0.944 0.000 1.213 12 M CA -0.529 54.129 55.300 -1.070 0.000 0.901 12 M CB 2.206 34.336 32.600 -0.783 0.000 1.718 12 M HN 1.452 nan 8.290 nan 0.000 0.469 13 G N 1.211 109.354 108.800 -1.095 0.000 2.393 13 G HA2 0.262 4.221 3.960 -0.002 0.000 0.264 13 G HA3 0.262 4.221 3.960 -0.002 0.000 0.264 13 G C -1.949 172.788 174.900 -0.273 0.000 1.221 13 G CA -0.766 43.863 45.100 -0.784 0.000 0.912 13 G HN 0.689 nan 8.290 nan 0.000 0.483 14 N N 2.311 121.071 118.700 0.101 0.000 2.462 14 N HA 0.478 5.217 4.740 -0.002 0.000 0.242 14 N C -2.794 172.835 175.510 0.197 0.000 1.010 14 N CA -0.961 52.205 53.050 0.194 0.000 0.939 14 N CB 1.509 40.093 38.487 0.162 0.000 1.127 14 N HN 0.071 nan 8.380 nan 0.000 0.509 15 P HA 0.300 nan 4.420 nan 0.000 0.282 15 P C -0.506 176.835 177.300 0.070 0.000 1.274 15 P CA -0.051 63.163 63.100 0.190 0.000 0.770 15 P CB 0.736 32.616 31.700 0.300 0.000 0.867 16 L N 3.187 124.413 121.223 0.006 0.000 2.401 16 L HA 0.510 4.849 4.340 -0.002 0.000 0.266 16 L C -0.488 176.346 176.870 -0.060 0.000 0.991 16 L CA -1.226 53.601 54.840 -0.022 0.000 0.818 16 L CB 2.212 44.253 42.059 -0.031 0.000 1.321 16 L HN 0.164 nan 8.230 nan 0.000 0.413 17 L N 2.338 123.507 121.223 -0.089 0.000 2.257 17 L HA 0.392 4.731 4.340 -0.002 0.000 0.290 17 L C -0.544 176.262 176.870 -0.106 0.000 1.044 17 L CA 0.042 54.790 54.840 -0.153 0.000 0.810 17 L CB 0.606 42.446 42.059 -0.364 0.000 1.193 17 L HN 0.391 nan 8.230 nan 0.000 0.425 18 D N 6.216 126.574 120.400 -0.070 0.000 2.351 18 D HA 0.305 4.944 4.640 -0.002 0.000 0.251 18 D C -0.239 175.998 176.300 -0.105 0.000 1.137 18 D CA 0.566 54.533 54.000 -0.056 0.000 0.879 18 D CB 1.360 42.137 40.800 -0.037 0.000 1.181 18 D HN 0.414 nan 8.370 nan 0.000 0.448 19 I N 1.868 122.357 120.570 -0.135 0.000 2.420 19 I HA 0.113 4.282 4.170 -0.002 0.000 0.282 19 I C 0.090 176.059 176.117 -0.248 0.000 1.019 19 I CA -0.516 60.607 61.300 -0.294 0.000 1.130 19 I CB 1.133 39.001 38.000 -0.220 0.000 1.262 19 I HN 0.184 nan 8.210 nan 0.000 0.454 20 S N 4.730 120.277 115.700 -0.255 0.000 2.568 20 S HA 0.979 5.448 4.470 -0.002 0.000 0.302 20 S C -0.523 173.940 174.600 -0.229 0.000 1.082 20 S CA -0.696 57.378 58.200 -0.210 0.000 1.009 20 S CB 2.783 65.898 63.200 -0.142 0.000 1.069 20 S HN 0.784 nan 8.310 nan 0.000 0.500 21 A N 1.031 123.699 122.820 -0.255 0.000 2.599 21 A HA 0.620 4.939 4.320 -0.002 0.000 0.294 21 A C -1.228 176.148 177.584 -0.347 0.000 1.055 21 A CA -0.750 51.124 52.037 -0.271 0.000 0.683 21 A CB 0.927 19.750 19.000 -0.295 0.000 1.278 21 A HN 1.012 nan 8.150 nan 0.000 0.412 22 V N 2.228 121.967 119.914 -0.291 0.000 2.432 22 V HA 0.470 4.589 4.120 -0.002 0.000 0.271 22 V C 0.701 176.479 176.094 -0.528 0.000 1.046 22 V CA 0.246 62.369 62.300 -0.295 0.000 0.945 22 V CB 0.651 32.381 31.823 -0.154 0.000 0.992 22 V HN 1.273 nan 8.190 nan 0.000 0.471 23 V N 2.359 121.894 119.914 -0.631 0.000 3.284 23 V HA 0.862 4.981 4.120 -0.002 0.000 0.309 23 V C -0.552 175.359 176.094 -0.306 0.000 1.190 23 V CA -0.844 60.892 62.300 -0.939 0.000 1.038 23 V CB 2.179 33.291 31.823 -1.186 0.000 1.198 23 V HN 0.786 nan 8.190 nan 0.000 0.465 24 D N -1.117 119.234 120.400 -0.081 0.000 2.449 24 D HA 0.310 4.949 4.640 -0.002 0.000 0.250 24 D C 0.697 177.071 176.300 0.124 0.000 1.050 24 D CA -0.766 53.280 54.000 0.077 0.000 1.024 24 D CB 1.604 42.502 40.800 0.164 0.000 1.218 24 D HN 0.656 nan 8.370 nan 0.000 0.566 25 K N -0.474 119.984 120.400 0.097 0.000 2.103 25 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 25 K C 0.715 177.385 176.600 0.116 0.000 1.048 25 K CA 1.497 57.837 56.287 0.090 0.000 0.930 25 K CB -0.116 32.420 32.500 0.059 0.000 0.716 25 K HN 0.334 nan 8.250 nan 0.000 0.444 26 D N 0.049 120.530 120.400 0.136 0.000 2.123 26 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 26 D C 1.593 177.997 176.300 0.172 0.000 0.992 26 D CA 0.969 55.045 54.000 0.128 0.000 0.833 26 D CB -0.278 40.601 40.800 0.132 0.000 0.954 26 D HN 0.238 nan 8.370 nan 0.000 0.455 27 F N 0.970 120.997 119.950 0.128 0.000 2.146 27 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 27 F C 2.152 178.054 175.800 0.170 0.000 1.096 27 F CA 0.977 59.090 58.000 0.189 0.000 1.275 27 F CB -0.093 39.028 39.000 0.201 0.000 1.008 27 F HN -0.113 nan 8.300 nan 0.000 0.480 28 L N -0.164 121.233 121.223 0.289 0.000 2.046 28 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 28 L C 2.053 178.964 176.870 0.068 0.000 1.077 28 L CA 1.437 56.379 54.840 0.170 0.000 0.747 28 L CB -0.873 41.264 42.059 0.130 0.000 0.896 28 L HN 0.080 nan 8.230 nan 0.000 0.432 29 D N 0.100 120.525 120.400 0.040 0.000 2.144 29 D HA -0.197 4.442 4.640 -0.002 0.000 0.199 29 D C 2.091 178.339 176.300 -0.087 0.000 0.984 29 D CA 1.077 55.072 54.000 -0.009 0.000 0.834 29 D CB -0.076 40.722 40.800 -0.002 0.000 0.955 29 D HN 0.205 nan 8.370 nan 0.000 0.465 30 K N -0.432 119.869 120.400 -0.165 0.000 2.103 30 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 30 K C 0.879 177.109 176.600 -0.616 0.000 1.048 30 K CA 1.127 57.172 56.287 -0.402 0.000 0.930 30 K CB -0.048 32.134 32.500 -0.530 0.000 0.716 30 K HN 0.227 nan 8.250 nan 0.000 0.444 31 Y N 0.097 120.284 120.300 -0.188 0.000 2.555 31 Y HA 0.239 4.788 4.550 -0.002 0.000 0.259 31 Y C 0.157 176.041 175.900 -0.026 0.000 1.179 31 Y CA -0.302 57.728 58.100 -0.117 0.000 1.230 31 Y CB 0.841 39.200 38.460 -0.168 0.000 1.146 31 Y HN -0.089 nan 8.280 nan 0.000 0.526 32 S N 1.105 116.830 115.700 0.042 0.000 3.631 32 S HA -0.193 4.276 4.470 -0.002 0.000 0.366 32 S C -0.181 174.471 174.600 0.087 0.000 0.993 32 S CA 0.271 58.500 58.200 0.049 0.000 1.167 32 S CB -1.888 61.331 63.200 0.033 0.000 0.909 32 S HN 0.347 nan 8.310 nan 0.000 0.478 33 L N 0.766 122.044 121.223 0.092 0.000 2.312 33 L HA 0.421 4.760 4.340 -0.002 0.000 0.281 33 L C 0.551 177.461 176.870 0.067 0.000 1.070 33 L CA -0.398 54.493 54.840 0.086 0.000 0.805 33 L CB 0.880 42.992 42.059 0.089 0.000 1.174 33 L HN 0.150 nan 8.230 nan 0.000 0.434 34 K N 3.861 124.298 120.400 0.063 0.000 2.218 34 K HA 0.232 4.551 4.320 -0.002 0.000 0.276 34 K C -1.756 174.870 176.600 0.044 0.000 1.022 34 K CA -1.414 54.906 56.287 0.054 0.000 0.946 34 K CB 1.526 34.063 32.500 0.062 0.000 1.000 34 K HN 0.171 nan 8.250 nan 0.000 0.468 35 P HA -0.149 nan 4.420 nan 0.000 0.216 35 P C -0.867 176.443 177.300 0.017 0.000 1.153 35 P CA 1.383 64.497 63.100 0.022 0.000 0.858 35 P CB 0.187 31.897 31.700 0.017 0.000 0.789 36 N N -0.173 118.542 118.700 0.025 0.000 2.483 36 N HA 0.399 5.138 4.740 -0.002 0.000 0.267 36 N C -1.219 174.320 175.510 0.048 0.000 0.998 36 N CA -0.424 52.642 53.050 0.027 0.000 0.918 36 N CB 1.041 39.540 38.487 0.020 0.000 1.215 36 N HN -0.123 nan 8.380 nan 0.000 0.500 37 D N 0.818 121.255 120.400 0.061 0.000 2.694 37 D HA 0.246 4.885 4.640 -0.002 0.000 0.260 37 D C -1.632 174.742 176.300 0.124 0.000 1.250 37 D CA -0.328 53.730 54.000 0.098 0.000 0.763 37 D CB 1.401 42.258 40.800 0.095 0.000 1.311 37 D HN 0.289 nan 8.370 nan 0.000 0.420 38 Q N 0.974 120.897 119.800 0.206 0.000 2.275 38 Q HA 0.628 4.967 4.340 -0.002 0.000 0.266 38 Q C -0.675 175.563 176.000 0.396 0.000 1.002 38 Q CA -0.665 55.309 55.803 0.284 0.000 0.761 38 Q CB 2.530 31.498 28.738 0.384 0.000 1.255 38 Q HN 0.541 nan 8.270 nan 0.000 0.446 39 I N -1.377 119.316 120.570 0.204 0.000 3.191 39 I HA 0.591 4.760 4.170 -0.002 0.000 0.313 39 I C -1.417 174.619 176.117 -0.135 0.000 1.193 39 I CA -1.461 59.826 61.300 -0.020 0.000 0.968 39 I CB 1.779 39.762 38.000 -0.027 0.000 1.262 39 I HN 0.430 nan 8.210 nan 0.000 0.456 40 L N 2.745 123.780 121.223 -0.313 0.000 2.334 40 L HA 0.652 4.991 4.340 -0.002 0.000 0.277 40 L C 0.525 177.363 176.870 -0.053 0.000 1.075 40 L CA -0.753 53.990 54.840 -0.162 0.000 0.804 40 L CB 1.577 43.524 42.059 -0.187 0.000 1.174 40 L HN 0.821 nan 8.230 nan 0.000 0.438 41 A N 3.048 125.878 122.820 0.016 0.000 2.409 41 A HA 0.361 4.680 4.320 -0.002 0.000 0.267 41 A C -0.017 177.703 177.584 0.227 0.000 1.127 41 A CA -0.319 51.800 52.037 0.136 0.000 0.795 41 A CB 0.099 19.207 19.000 0.181 0.000 1.061 41 A HN 0.815 nan 8.150 nan 0.000 0.502 42 E N 1.011 121.479 120.200 0.446 0.000 2.504 42 E HA 0.164 4.513 4.350 -0.002 0.000 0.253 42 E C 0.126 176.800 176.600 0.123 0.000 1.151 42 E CA -0.359 56.150 56.400 0.182 0.000 0.972 42 E CB 0.679 30.418 29.700 0.066 0.000 1.247 42 E HN 0.763 nan 8.360 nan 0.000 0.519 43 D N 0.280 120.702 120.400 0.036 0.000 2.178 43 D HA -0.153 4.486 4.640 -0.002 0.000 0.202 43 D C 1.415 177.723 176.300 0.013 0.000 0.974 43 D CA 1.356 55.373 54.000 0.028 0.000 0.841 43 D CB 0.158 40.963 40.800 0.007 0.000 0.953 43 D HN 0.368 nan 8.370 nan 0.000 0.478 44 K N -1.089 119.268 120.400 -0.071 0.000 2.442 44 K HA -0.140 4.179 4.320 -0.002 0.000 0.198 44 K C 0.782 177.339 176.600 -0.071 0.000 1.044 44 K CA 1.196 57.413 56.287 -0.115 0.000 0.948 44 K CB -0.423 31.940 32.500 -0.228 0.000 0.762 44 K HN 0.372 nan 8.250 nan 0.000 0.472 45 H N -0.138 119.010 119.070 0.130 0.000 2.529 45 H HA 0.200 4.755 4.556 -0.002 0.000 0.277 45 H C 1.029 176.475 175.328 0.197 0.000 1.004 45 H CA -0.288 55.849 56.048 0.148 0.000 1.167 45 H CB 0.614 30.468 29.762 0.153 0.000 1.445 45 H HN 0.054 nan 8.280 nan 0.000 0.554 46 K N 0.611 121.159 120.400 0.246 0.000 2.148 46 K HA -0.097 4.222 4.320 -0.002 0.000 0.204 46 K C 1.714 178.448 176.600 0.225 0.000 1.050 46 K CA 0.844 57.258 56.287 0.212 0.000 0.942 46 K CB 0.236 32.806 32.500 0.117 0.000 0.724 46 K HN 0.268 nan 8.250 nan 0.000 0.446 47 E N 0.436 120.767 120.200 0.219 0.000 2.150 47 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 47 E C 1.967 178.667 176.600 0.167 0.000 0.985 47 E CA 0.539 57.078 56.400 0.231 0.000 0.814 47 E CB -0.276 29.606 29.700 0.303 0.000 0.752 47 E HN 0.299 nan 8.360 nan 0.000 0.466 48 L N 0.022 121.186 121.223 -0.098 0.000 1.971 48 L HA -0.231 4.108 4.340 -0.002 0.000 0.215 48 L C 2.325 179.094 176.870 -0.169 0.000 1.072 48 L CA 1.530 56.005 54.840 -0.610 0.000 0.758 48 L CB -0.289 41.230 42.059 -0.900 0.000 0.889 48 L HN 0.001 nan 8.230 nan 0.000 0.433 49 F N 0.237 120.174 119.950 -0.022 0.000 2.161 49 F HA -0.265 4.261 4.527 -0.002 0.000 0.300 49 F C 2.410 178.264 175.800 0.091 0.000 1.089 49 F CA 1.639 59.665 58.000 0.044 0.000 1.282 49 F CB -0.525 38.504 39.000 0.049 0.000 1.010 49 F HN 0.225 nan 8.300 nan 0.000 0.485 50 D N -0.268 120.289 120.400 0.260 0.000 2.149 50 D HA -0.154 4.485 4.640 -0.002 0.000 0.201 50 D C 2.149 178.560 176.300 0.186 0.000 0.972 50 D CA 0.990 55.110 54.000 0.199 0.000 0.835 50 D CB -0.324 40.573 40.800 0.162 0.000 0.966 50 D HN 0.397 nan 8.370 nan 0.000 0.476 51 E N 0.232 120.565 120.200 0.221 0.000 2.106 51 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 51 E C 2.175 178.964 176.600 0.315 0.000 0.984 51 E CA 0.266 56.835 56.400 0.282 0.000 0.806 51 E CB 0.029 29.973 29.700 0.407 0.000 0.750 51 E HN 0.031 nan 8.360 nan 0.000 0.458 52 L N 0.429 121.832 121.223 0.300 0.000 1.989 52 L HA -0.174 4.165 4.340 -0.002 0.000 0.211 52 L C 2.233 179.196 176.870 0.155 0.000 1.071 52 L CA 1.480 56.425 54.840 0.175 0.000 0.749 52 L CB -0.428 41.608 42.059 -0.038 0.000 0.890 52 L HN 0.030 nan 8.230 nan 0.000 0.431 53 V N -0.625 119.365 119.914 0.126 0.000 2.809 53 V HA -0.216 3.903 4.120 -0.002 0.000 0.256 53 V C 2.465 178.617 176.094 0.097 0.000 1.080 53 V CA 1.834 64.204 62.300 0.118 0.000 1.102 53 V CB -0.671 31.255 31.823 0.172 0.000 0.705 53 V HN 0.504 nan 8.190 nan 0.000 0.475 54 K N -0.332 120.119 120.400 0.085 0.000 2.276 54 K HA 0.017 4.336 4.320 -0.002 0.000 0.198 54 K C 1.921 178.492 176.600 -0.048 0.000 1.052 54 K CA 0.365 56.673 56.287 0.036 0.000 0.984 54 K CB 0.229 32.760 32.500 0.051 0.000 0.836 54 K HN 0.175 nan 8.250 nan 0.000 0.490 55 K N -0.162 120.161 120.400 -0.127 0.000 2.361 55 K HA 0.160 4.479 4.320 -0.002 0.000 0.194 55 K C -0.175 175.963 176.600 -0.769 0.000 1.032 55 K CA 0.365 56.369 56.287 -0.470 0.000 1.048 55 K CB 0.452 32.530 32.500 -0.702 0.000 0.842 55 K HN 0.015 nan 8.250 nan 0.000 0.526 56 F N 0.504 120.410 119.950 -0.074 0.000 2.620 56 F HA 0.363 4.889 4.527 -0.001 0.000 0.320 56 F C 0.248 175.997 175.800 -0.086 0.000 1.069 56 F CA -1.324 56.613 58.000 -0.104 0.000 0.953 56 F CB 1.355 40.240 39.000 -0.191 0.000 1.322 56 F HN -0.415 nan 8.300 nan 0.000 0.479 57 K N 2.496 122.972 120.400 0.127 0.000 2.316 57 K HA 0.509 4.828 4.320 -0.002 0.000 0.289 57 K C -1.001 175.594 176.600 -0.008 0.000 1.070 57 K CA -0.313 55.999 56.287 0.042 0.000 0.928 57 K CB 0.396 32.911 32.500 0.025 0.000 1.039 57 K HN 0.576 nan 8.250 nan 0.000 0.480 58 V N 0.693 120.581 119.914 -0.044 0.000 2.850 58 V HA 0.563 4.682 4.120 -0.002 0.000 0.315 58 V C -0.548 175.428 176.094 -0.197 0.000 1.064 58 V CA -0.815 61.385 62.300 -0.166 0.000 0.979 58 V CB 1.653 33.309 31.823 -0.278 0.000 1.039 58 V HN 0.786 nan 8.190 nan 0.000 0.452 59 E N 0.996 121.023 120.200 -0.288 0.000 2.277 59 E HA 0.583 4.932 4.350 -0.002 0.000 0.266 59 E C -1.999 174.329 176.600 -0.454 0.000 0.901 59 E CA -0.613 55.645 56.400 -0.238 0.000 0.782 59 E CB 2.687 32.335 29.700 -0.087 0.000 1.228 59 E HN 0.771 nan 8.360 nan 0.000 0.424 60 Y N 0.325 120.451 120.300 -0.290 0.000 2.376 60 Y HA 0.402 4.951 4.550 -0.002 0.000 0.340 60 Y C -0.537 175.065 175.900 -0.497 0.000 0.965 60 Y CA -0.629 57.291 58.100 -0.299 0.000 1.078 60 Y CB 1.574 39.872 38.460 -0.271 0.000 1.193 60 Y HN 0.494 nan 8.280 nan 0.000 0.452 61 H N 0.445 119.490 119.070 -0.040 0.000 2.865 61 H HA 0.652 5.207 4.556 -0.002 0.000 0.362 61 H C -0.702 174.563 175.328 -0.106 0.000 1.114 61 H CA -0.999 54.999 56.048 -0.084 0.000 1.208 61 H CB 1.604 31.299 29.762 -0.111 0.000 1.727 61 H HN 0.854 nan 8.280 nan 0.000 0.534 62 A N 2.398 125.219 122.820 0.002 0.000 2.520 62 A HA 0.505 4.824 4.320 -0.002 0.000 0.245 62 A C 0.764 178.313 177.584 -0.059 0.000 1.072 62 A CA 0.974 52.978 52.037 -0.056 0.000 0.761 62 A CB -0.223 18.731 19.000 -0.076 0.000 1.004 62 A HN 0.839 nan 8.150 nan 0.000 0.499 63 G N 0.044 108.800 108.800 -0.074 0.000 3.107 63 G HA2 0.801 4.759 3.960 -0.002 0.000 0.233 63 G HA3 0.801 4.759 3.960 -0.002 0.000 0.233 63 G C 0.086 174.934 174.900 -0.086 0.000 1.168 63 G CA -0.100 44.953 45.100 -0.079 0.000 0.801 63 G HN 2.371 nan 8.290 nan 0.000 0.605 64 G N -1.388 107.371 108.800 -0.069 0.000 3.225 64 G HA2 0.274 4.233 3.960 -0.002 0.000 0.686 64 G HA3 0.274 4.233 3.960 -0.002 0.000 0.686 64 G C 0.651 175.536 174.900 -0.025 0.000 1.105 64 G CA 0.619 45.688 45.100 -0.052 0.000 0.831 64 G HN 1.554 nan 8.290 nan 0.000 0.578 65 S N 0.791 116.513 115.700 0.036 0.000 2.359 65 S HA -0.159 4.310 4.470 -0.002 0.000 0.222 65 S C 2.684 177.369 174.600 0.143 0.000 1.038 65 S CA 2.866 61.150 58.200 0.141 0.000 1.051 65 S CB -0.353 63.064 63.200 0.361 0.000 0.944 65 S HN 1.129 nan 8.310 nan 0.000 0.433 66 T N 1.490 116.148 114.554 0.174 0.000 2.746 66 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 66 T C 1.955 176.695 174.700 0.065 0.000 1.039 66 T CA 1.667 63.895 62.100 0.213 0.000 1.142 66 T CB -0.427 68.553 68.868 0.187 0.000 0.866 66 T HN 0.543 nan 8.240 nan 0.000 0.444 67 Q N 0.747 120.439 119.800 -0.180 0.000 2.096 67 Q HA -0.168 4.170 4.340 -0.002 0.000 0.204 67 Q C 2.155 177.997 176.000 -0.264 0.000 0.982 67 Q CA 1.379 56.824 55.803 -0.595 0.000 0.850 67 Q CB -0.056 28.236 28.738 -0.743 0.000 0.901 67 Q HN 0.373 nan 8.270 nan 0.000 0.422 68 N N -0.259 118.362 118.700 -0.132 0.000 2.058 68 N HA -0.119 4.620 4.740 -0.002 0.000 0.191 68 N C 1.859 177.339 175.510 -0.049 0.000 1.037 68 N CA 1.681 54.687 53.050 -0.073 0.000 0.848 68 N CB -0.511 37.950 38.487 -0.043 0.000 1.021 68 N HN 0.120 nan 8.380 nan 0.000 0.422 69 S N 0.870 116.548 115.700 -0.036 0.000 2.383 69 S HA -0.024 4.445 4.470 -0.002 0.000 0.229 69 S C 1.910 176.460 174.600 -0.083 0.000 1.030 69 S CA 0.576 58.724 58.200 -0.086 0.000 1.002 69 S CB -0.090 63.028 63.200 -0.137 0.000 0.829 69 S HN 0.230 nan 8.310 nan 0.000 0.467 70 I N 1.700 122.246 120.570 -0.041 0.000 2.315 70 I HA -0.101 4.068 4.170 -0.002 0.000 0.248 70 I C 2.140 178.245 176.117 -0.020 0.000 1.117 70 I CA 1.348 62.633 61.300 -0.026 0.000 1.404 70 I CB -0.936 37.066 38.000 0.004 0.000 1.071 70 I HN 0.300 nan 8.210 nan 0.000 0.419 71 K N 0.295 120.679 120.400 -0.026 0.000 2.057 71 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 71 K C 2.131 178.774 176.600 0.072 0.000 1.049 71 K CA 1.020 57.333 56.287 0.044 0.000 0.931 71 K CB -0.108 32.428 32.500 0.060 0.000 0.714 71 K HN 0.127 nan 8.250 nan 0.000 0.440 72 V N 1.287 121.216 119.914 0.026 0.000 2.427 72 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 72 V C 2.315 178.400 176.094 -0.014 0.000 1.051 72 V CA 1.945 64.231 62.300 -0.024 0.000 1.048 72 V CB -0.570 31.236 31.823 -0.029 0.000 0.666 72 V HN 0.343 nan 8.190 nan 0.000 0.456 73 A N -0.280 122.511 122.820 -0.047 0.000 1.877 73 A HA -0.299 4.020 4.320 -0.002 0.000 0.216 73 A C 2.189 179.754 177.584 -0.030 0.000 1.186 73 A CA 2.172 54.168 52.037 -0.069 0.000 0.620 73 A CB -0.592 18.359 19.000 -0.081 0.000 0.822 73 A HN 0.521 nan 8.150 nan 0.000 0.443 74 Q N -1.225 118.585 119.800 0.018 0.000 2.096 74 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 74 Q C 1.728 177.779 176.000 0.084 0.000 0.982 74 Q CA 2.257 58.097 55.803 0.062 0.000 0.850 74 Q CB -0.605 28.196 28.738 0.104 0.000 0.901 74 Q HN 0.751 nan 8.270 nan 0.000 0.422 75 W N -0.135 121.061 121.300 -0.173 0.000 2.335 75 W HA -0.165 4.494 4.660 -0.002 0.000 0.311 75 W C 1.608 178.000 176.519 -0.213 0.000 1.213 75 W CA 1.827 59.000 57.345 -0.286 0.000 1.274 75 W CB -0.242 28.709 29.460 -0.848 0.000 1.148 75 W HN 0.153 nan 8.180 nan 0.000 0.498 76 M N -0.243 119.208 119.600 -0.248 0.000 2.254 76 M HA -0.113 4.366 4.480 -0.002 0.000 0.265 76 M C 2.028 178.162 176.300 -0.277 0.000 1.066 76 M CA 1.376 56.431 55.300 -0.408 0.000 1.123 76 M CB -1.278 31.138 32.600 -0.306 0.000 1.388 76 M HN 0.112 nan 8.290 nan 0.000 0.425 77 I N -0.447 120.026 120.570 -0.161 0.000 2.353 77 I HA -0.313 3.856 4.170 -0.002 0.000 0.248 77 I C 1.744 177.804 176.117 -0.097 0.000 1.119 77 I CA 0.741 61.978 61.300 -0.105 0.000 1.417 77 I CB -0.090 37.880 38.000 -0.051 0.000 1.078 77 I HN 0.380 nan 8.210 nan 0.000 0.421 78 Q N -0.580 119.170 119.800 -0.085 0.000 2.234 78 Q HA -0.268 4.071 4.340 -0.002 0.000 0.178 78 Q C 0.154 176.154 176.000 -0.001 0.000 2.907 78 Q CA 1.785 57.558 55.803 -0.051 0.000 0.208 78 Q CB -0.836 27.834 28.738 -0.113 0.000 0.209 78 Q HN 0.472 nan 8.270 nan 0.000 0.389 79 Q N 0.694 120.469 119.800 -0.041 0.000 2.347 79 Q HA 0.570 4.909 4.340 -0.002 0.000 0.271 79 Q C -2.185 173.788 176.000 -0.044 0.000 1.064 79 Q CA -1.463 54.302 55.803 -0.063 0.000 0.800 79 Q CB 2.441 31.121 28.738 -0.097 0.000 1.304 79 Q HN 0.226 nan 8.270 nan 0.000 0.438 80 P HA 0.299 nan 4.420 nan 0.000 0.279 80 P C -0.606 176.723 177.300 0.048 0.000 1.276 80 P CA -0.413 62.656 63.100 -0.053 0.000 0.801 80 P CB 1.089 32.769 31.700 -0.034 0.000 1.127 81 H N 0.078 119.133 119.070 -0.025 0.000 2.690 81 H HA 0.106 4.661 4.556 -0.002 0.000 0.365 81 H C 0.535 175.896 175.328 0.056 0.000 1.142 81 H CA -0.302 55.751 56.048 0.009 0.000 1.417 81 H CB 0.290 30.039 29.762 -0.022 0.000 1.446 81 H HN 0.411 nan 8.280 nan 0.000 0.599 82 K N 0.098 120.632 120.400 0.224 0.000 3.230 82 K HA -0.249 4.070 4.320 -0.002 0.000 0.285 82 K C 0.828 177.501 176.600 0.121 0.000 1.196 82 K CA 0.293 56.677 56.287 0.161 0.000 0.838 82 K CB -1.358 31.239 32.500 0.161 0.000 1.262 82 K HN 0.720 nan 8.250 nan 0.000 0.492 83 A N 0.397 123.278 122.820 0.103 0.000 1.968 83 A HA 0.238 4.557 4.320 -0.002 0.000 0.217 83 A C 1.031 178.655 177.584 0.067 0.000 1.169 83 A CA 1.359 53.437 52.037 0.068 0.000 0.638 83 A CB 0.145 19.172 19.000 0.045 0.000 0.812 83 A HN 0.504 nan 8.150 nan 0.000 0.446 84 A N -0.389 122.477 122.820 0.077 0.000 2.318 84 A HA 0.616 4.935 4.320 -0.002 0.000 0.324 84 A C -0.096 177.541 177.584 0.089 0.000 1.170 84 A CA -0.311 51.766 52.037 0.067 0.000 0.810 84 A CB 0.603 19.630 19.000 0.046 0.000 1.198 84 A HN 0.154 nan 8.150 nan 0.000 0.484 85 T N 1.531 116.129 114.554 0.073 0.000 2.895 85 T HA 0.633 4.982 4.350 -0.002 0.000 0.283 85 T C -1.105 173.567 174.700 -0.047 0.000 1.014 85 T CA -0.008 62.147 62.100 0.091 0.000 1.037 85 T CB 0.778 69.733 68.868 0.146 0.000 1.006 85 T HN 0.530 nan 8.240 nan 0.000 0.468 86 F N 2.929 122.807 119.950 -0.120 0.000 2.574 86 F HA 0.664 5.190 4.527 -0.002 0.000 0.313 86 F C -2.236 173.596 175.800 0.054 0.000 1.130 86 F CA -1.465 56.393 58.000 -0.236 0.000 0.936 86 F CB 1.175 40.074 39.000 -0.170 0.000 1.219 86 F HN 0.377 nan 8.300 nan 0.000 0.445 87 F N 3.480 122.739 119.950 -1.151 0.000 2.532 87 F HA 0.889 5.415 4.527 -0.002 0.000 0.321 87 F C 0.388 175.522 175.800 -1.111 0.000 1.089 87 F CA -1.453 56.130 58.000 -0.695 0.000 0.926 87 F CB 1.734 40.670 39.000 -0.107 0.000 1.168 87 F HN 0.696 nan 8.300 nan 0.000 0.459 88 G N 0.084 108.709 108.800 -0.293 0.000 2.495 88 G HA2 0.432 4.391 3.960 -0.002 0.000 0.294 88 G HA3 0.432 4.391 3.960 -0.002 0.000 0.294 88 G C -2.298 172.828 174.900 0.376 0.000 1.397 88 G CA -0.692 44.378 45.100 -0.050 0.000 0.790 88 G HN 0.826 nan 8.290 nan 0.000 0.486 89 C N 0.548 120.110 119.300 0.436 0.000 2.382 89 C HA 0.916 5.375 4.460 -0.002 0.000 0.327 89 C C 0.200 175.302 174.990 0.187 0.000 1.250 89 C CA -0.523 58.707 59.018 0.353 0.000 1.707 89 C CB -0.735 27.245 27.740 0.400 0.000 2.272 89 C HN 0.822 nan 8.230 nan 0.000 0.506 90 I N 2.795 123.396 120.570 0.051 0.000 3.264 90 I HA 0.891 5.060 4.170 -0.002 0.000 0.315 90 I C 0.209 176.278 176.117 -0.080 0.000 1.154 90 I CA -0.717 60.563 61.300 -0.033 0.000 0.962 90 I CB 1.633 39.543 38.000 -0.149 0.000 1.265 90 I HN 0.710 nan 8.210 nan 0.000 0.463 91 G N 1.203 109.963 108.800 -0.067 0.000 2.522 91 G HA2 0.643 4.602 3.960 -0.002 0.000 0.304 91 G HA3 0.643 4.602 3.960 -0.002 0.000 0.304 91 G C -0.584 174.271 174.900 -0.076 0.000 1.210 91 G CA -0.859 44.196 45.100 -0.075 0.000 0.960 91 G HN 0.594 nan 8.290 nan 0.000 0.497 92 I N 2.082 122.608 120.570 -0.073 0.000 2.318 92 I HA 0.261 4.430 4.170 -0.002 0.000 0.285 92 I C -0.796 175.280 176.117 -0.068 0.000 1.127 92 I CA -0.348 60.914 61.300 -0.063 0.000 1.243 92 I CB -0.023 37.945 38.000 -0.053 0.000 1.498 92 I HN 0.553 nan 8.210 nan 0.000 0.535 93 D N 2.238 122.595 120.400 -0.071 0.000 2.759 93 D HA 0.263 4.902 4.640 -0.002 0.000 0.321 93 D C 0.405 176.658 176.300 -0.078 0.000 1.267 93 D CA -0.843 53.100 54.000 -0.095 0.000 0.933 93 D CB 0.880 41.596 40.800 -0.141 0.000 1.431 93 D HN -0.157 nan 8.370 nan 0.000 0.504 94 K N -0.929 119.402 120.400 -0.116 0.000 2.057 94 K HA -0.018 4.301 4.320 -0.002 0.000 0.207 94 K C 1.685 178.335 176.600 0.083 0.000 1.049 94 K CA 1.114 57.366 56.287 -0.059 0.000 0.931 94 K CB -0.315 32.119 32.500 -0.110 0.000 0.714 94 K HN 0.219 nan 8.250 nan 0.000 0.440 95 F N 0.795 120.682 119.950 -0.105 0.000 2.126 95 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 95 F C 2.531 178.264 175.800 -0.111 0.000 1.096 95 F CA 1.302 59.240 58.000 -0.103 0.000 1.255 95 F CB -1.432 37.520 39.000 -0.079 0.000 0.997 95 F HN 0.118 nan 8.300 nan 0.000 0.479 96 G N -0.517 108.330 108.800 0.078 0.000 2.422 96 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.218 96 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.218 96 G C 1.648 176.493 174.900 -0.092 0.000 1.146 96 G CA 0.469 45.536 45.100 -0.054 0.000 0.769 96 G HN 0.227 nan 8.290 nan 0.000 0.547 97 E N 0.416 120.589 120.200 -0.045 0.000 2.150 97 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 97 E C 2.594 179.165 176.600 -0.048 0.000 0.985 97 E CA 0.314 56.686 56.400 -0.047 0.000 0.814 97 E CB -0.131 29.550 29.700 -0.030 0.000 0.752 97 E HN 0.518 nan 8.360 nan 0.000 0.466 98 I N 0.935 121.484 120.570 -0.035 0.000 2.179 98 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 98 I C 2.450 178.522 176.117 -0.075 0.000 1.088 98 I CA 0.967 62.236 61.300 -0.052 0.000 1.357 98 I CB -0.317 37.649 38.000 -0.056 0.000 1.051 98 I HN 0.068 nan 8.210 nan 0.000 0.409 99 L N 0.366 121.529 121.223 -0.101 0.000 2.046 99 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 99 L C 2.596 179.405 176.870 -0.102 0.000 1.077 99 L CA 1.496 56.260 54.840 -0.126 0.000 0.747 99 L CB -0.646 41.298 42.059 -0.190 0.000 0.896 99 L HN 0.222 nan 8.230 nan 0.000 0.432 100 K N -0.172 120.149 120.400 -0.131 0.000 2.057 100 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 100 K C 2.257 178.873 176.600 0.027 0.000 1.050 100 K CA 1.008 57.294 56.287 -0.003 0.000 0.935 100 K CB -0.158 32.331 32.500 -0.018 0.000 0.715 100 K HN 0.189 nan 8.250 nan 0.000 0.439 101 R N 1.374 121.864 120.500 -0.017 0.000 2.083 101 R HA -0.124 4.214 4.340 -0.002 0.000 0.237 101 R C 1.918 178.195 176.300 -0.038 0.000 1.137 101 R CA 1.427 57.513 56.100 -0.023 0.000 0.951 101 R CB 0.131 30.410 30.300 -0.034 0.000 0.851 101 R HN -0.045 nan 8.270 nan 0.000 0.434 102 K N 0.004 120.375 120.400 -0.048 0.000 2.211 102 K HA -0.029 4.290 4.320 -0.002 0.000 0.203 102 K C 1.882 178.446 176.600 -0.061 0.000 1.050 102 K CA 1.132 57.378 56.287 -0.069 0.000 0.945 102 K CB -0.138 32.314 32.500 -0.080 0.000 0.732 102 K HN 0.260 nan 8.250 nan 0.000 0.451 103 A N 1.372 124.186 122.820 -0.010 0.000 1.929 103 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 103 A C 2.385 179.960 177.584 -0.015 0.000 1.176 103 A CA 1.712 53.756 52.037 0.012 0.000 0.628 103 A CB -0.412 18.669 19.000 0.135 0.000 0.816 103 A HN 0.265 nan 8.150 nan 0.000 0.444 104 A N 0.083 122.896 122.820 -0.012 0.000 1.873 104 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 104 A C 1.857 179.351 177.584 -0.151 0.000 1.186 104 A CA 1.508 53.522 52.037 -0.038 0.000 0.616 104 A CB -0.536 18.462 19.000 -0.004 0.000 0.823 104 A HN 0.605 nan 8.150 nan 0.000 0.442 105 E N -0.207 119.891 120.200 -0.170 0.000 2.265 105 E HA -0.069 4.279 4.350 -0.002 0.000 0.196 105 E C 1.843 178.143 176.600 -0.499 0.000 0.996 105 E CA 0.746 56.978 56.400 -0.280 0.000 0.832 105 E CB -0.216 29.385 29.700 -0.166 0.000 0.756 105 E HN 0.614 nan 8.360 nan 0.000 0.491 106 A N 0.452 123.083 122.820 -0.315 0.000 2.238 106 A HA -0.058 4.261 4.320 -0.002 0.000 0.208 106 A C -0.070 177.399 177.584 -0.192 0.000 1.177 106 A CA 0.171 52.088 52.037 -0.199 0.000 0.804 106 A CB -0.253 18.727 19.000 -0.033 0.000 0.823 106 A HN 0.318 nan 8.150 nan 0.000 0.482 107 H N -2.249 116.791 119.070 -0.051 0.000 2.936 107 H HA -0.130 4.425 4.556 -0.002 0.000 0.276 107 H C -0.248 175.079 175.328 -0.001 0.000 1.216 107 H CA 0.713 56.694 56.048 -0.112 0.000 1.132 107 H CB -2.459 27.130 29.762 -0.288 0.000 1.303 107 H HN 0.269 nan 8.280 nan 0.000 0.370 108 V N 1.129 121.085 119.914 0.070 0.000 2.539 108 V HA 0.105 4.224 4.120 -0.002 0.000 0.292 108 V C 1.009 177.155 176.094 0.087 0.000 1.045 108 V CA -0.428 61.922 62.300 0.083 0.000 0.945 108 V CB 2.050 33.903 31.823 0.049 0.000 0.993 108 V HN 0.156 nan 8.190 nan 0.000 0.464 109 D N 3.795 124.267 120.400 0.120 0.000 2.483 109 D HA 0.403 5.042 4.640 -0.002 0.000 0.220 109 D C 0.098 176.476 176.300 0.130 0.000 1.173 109 D CA 0.017 54.096 54.000 0.132 0.000 0.964 109 D CB 0.488 41.423 40.800 0.225 0.000 1.046 109 D HN 0.696 nan 8.370 nan 0.000 0.517 110 A N 4.464 127.271 122.820 -0.023 0.000 2.274 110 A HA 0.452 4.771 4.320 -0.002 0.000 0.309 110 A C -0.504 176.857 177.584 -0.371 0.000 1.226 110 A CA -0.544 51.434 52.037 -0.097 0.000 0.853 110 A CB 0.586 19.528 19.000 -0.096 0.000 1.146 110 A HN 0.581 nan 8.150 nan 0.000 0.518 111 H N 2.323 121.359 119.070 -0.056 0.000 2.800 111 H HA 0.306 4.861 4.556 -0.002 0.000 0.322 111 H C -1.489 173.757 175.328 -0.136 0.000 0.979 111 H CA 0.039 56.083 56.048 -0.006 0.000 1.277 111 H CB 0.942 30.729 29.762 0.042 0.000 1.484 111 H HN 0.697 nan 8.280 nan 0.000 0.512 112 Y N 1.208 121.643 120.300 0.225 0.000 2.387 112 Y HA 0.091 4.640 4.550 -0.001 0.000 0.330 112 Y C 0.023 175.943 175.900 0.034 0.000 1.133 112 Y CA -0.945 57.212 58.100 0.094 0.000 1.152 112 Y CB 1.160 39.687 38.460 0.111 0.000 1.215 112 Y HN 0.515 nan 8.280 nan 0.000 0.466 113 Y N 3.171 123.414 120.300 -0.095 0.000 2.425 113 Y HA 0.309 4.858 4.550 -0.001 0.000 0.347 113 Y C -0.587 175.351 175.900 0.063 0.000 0.976 113 Y CA -1.545 56.499 58.100 -0.093 0.000 1.190 113 Y CB 0.142 38.460 38.460 -0.236 0.000 1.136 113 Y HN 0.600 nan 8.280 nan 0.000 0.517 114 E N 5.650 125.819 120.200 -0.051 0.000 2.175 114 E HA 0.340 4.689 4.350 -0.002 0.000 0.278 114 E C -0.894 175.518 176.600 -0.313 0.000 0.969 114 E CA -0.778 55.530 56.400 -0.152 0.000 0.796 114 E CB 1.311 31.003 29.700 -0.013 0.000 1.104 114 E HN 0.649 nan 8.360 nan 0.000 0.395 115 Q N 0.968 120.572 119.800 -0.327 0.000 2.553 115 Q HA 0.362 4.701 4.340 -0.002 0.000 0.293 115 Q C -0.690 175.221 176.000 -0.148 0.000 1.038 115 Q CA -0.983 54.657 55.803 -0.271 0.000 0.777 115 Q CB 0.499 28.993 28.738 -0.406 0.000 1.487 115 Q HN 0.398 nan 8.270 nan 0.000 0.426 116 N N -1.376 117.266 118.700 -0.098 0.000 2.238 116 N HA 0.197 4.936 4.740 -0.002 0.000 0.235 116 N C -0.268 175.210 175.510 -0.053 0.000 1.209 116 N CA -0.136 52.873 53.050 -0.069 0.000 0.879 116 N CB 0.646 39.101 38.487 -0.053 0.000 1.136 116 N HN 0.571 nan 8.380 nan 0.000 0.517 117 E N -0.061 120.109 120.200 -0.051 0.000 2.190 117 E HA 0.149 4.498 4.350 -0.002 0.000 0.191 117 E C -0.012 176.568 176.600 -0.034 0.000 0.978 117 E CA 0.906 57.286 56.400 -0.033 0.000 0.839 117 E CB 0.243 29.931 29.700 -0.020 0.000 0.787 117 E HN 0.295 nan 8.360 nan 0.000 0.473 118 Q N 0.200 119.975 119.800 -0.042 0.000 2.375 118 Q HA 0.351 4.690 4.340 -0.002 0.000 0.271 118 Q C -2.479 173.494 176.000 -0.045 0.000 1.074 118 Q CA -2.294 53.488 55.803 -0.036 0.000 0.808 118 Q CB 1.927 30.653 28.738 -0.020 0.000 1.327 118 Q HN 0.041 nan 8.270 nan 0.000 0.441 119 P HA 0.083 nan 4.420 nan 0.000 0.274 119 P C -0.394 176.899 177.300 -0.012 0.000 1.246 119 P CA -0.237 62.836 63.100 -0.045 0.000 0.795 119 P CB 0.502 32.167 31.700 -0.059 0.000 1.006 120 T N 1.100 115.664 114.554 0.016 0.000 2.934 120 T HA 0.194 4.543 4.350 -0.002 0.000 0.306 120 T C 1.097 175.841 174.700 0.073 0.000 1.042 120 T CA 0.614 62.745 62.100 0.051 0.000 1.145 120 T CB -0.176 68.748 68.868 0.093 0.000 0.982 120 T HN 0.552 nan 8.240 nan 0.000 0.544 121 G N 2.576 111.401 108.800 0.042 0.000 2.554 121 G HA2 0.462 4.421 3.960 -0.002 0.000 0.238 121 G HA3 0.462 4.421 3.960 -0.002 0.000 0.238 121 G C 0.200 175.107 174.900 0.013 0.000 1.259 121 G CA -0.472 44.639 45.100 0.018 0.000 0.843 121 G HN 0.874 nan 8.290 nan 0.000 0.582 122 T N -2.795 111.747 114.554 -0.019 0.000 2.901 122 T HA 0.542 4.891 4.350 -0.002 0.000 0.293 122 T C -0.950 173.792 174.700 0.071 0.000 1.084 122 T CA -0.949 61.156 62.100 0.008 0.000 1.008 122 T CB 1.850 70.745 68.868 0.044 0.000 1.170 122 T HN 0.877 nan 8.240 nan 0.000 0.509 123 C N 2.056 121.427 119.300 0.119 0.000 2.432 123 C HA 0.819 5.278 4.460 -0.002 0.000 0.334 123 C C 0.291 175.344 174.990 0.106 0.000 1.155 123 C CA -0.273 58.823 59.018 0.130 0.000 1.335 123 C CB -0.577 27.167 27.740 0.007 0.000 1.964 123 C HN 1.264 nan 8.230 nan 0.000 0.444 124 A N 4.378 127.240 122.820 0.071 0.000 2.366 124 A HA 0.723 5.042 4.320 -0.002 0.000 0.272 124 A C 0.228 177.715 177.584 -0.162 0.000 1.135 124 A CA 0.141 52.070 52.037 -0.180 0.000 0.804 124 A CB 0.438 19.069 19.000 -0.614 0.000 1.064 124 A HN 1.795 nan 8.150 nan 0.000 0.499 125 A N 2.257 124.978 122.820 -0.165 0.000 2.293 125 A HA 0.522 4.841 4.320 -0.002 0.000 0.312 125 A C -0.417 177.053 177.584 -0.191 0.000 1.309 125 A CA -0.352 51.599 52.037 -0.143 0.000 0.839 125 A CB -0.016 18.913 19.000 -0.119 0.000 1.155 125 A HN 0.851 nan 8.150 nan 0.000 0.501 126 C N 4.149 123.342 119.300 -0.178 0.000 2.200 126 C HA 0.459 4.918 4.460 -0.002 0.000 0.328 126 C C 0.467 175.351 174.990 -0.177 0.000 1.148 126 C CA -0.539 58.345 59.018 -0.223 0.000 1.624 126 C CB -1.730 25.933 27.740 -0.129 0.000 2.167 126 C HN 0.682 nan 8.230 nan 0.000 0.484 127 I N 3.766 124.208 120.570 -0.213 0.000 2.396 127 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 127 I C 0.552 176.581 176.117 -0.147 0.000 0.999 127 I CA 0.439 61.646 61.300 -0.156 0.000 1.310 127 I CB 1.276 39.188 38.000 -0.148 0.000 1.404 127 I HN 0.664 nan 8.210 nan 0.000 0.496 128 T N 2.149 116.646 114.554 -0.094 0.000 3.008 128 T HA 0.619 4.968 4.350 -0.002 0.000 0.328 128 T C 0.328 174.997 174.700 -0.050 0.000 1.020 128 T CA -0.206 61.851 62.100 -0.071 0.000 1.043 128 T CB 1.225 70.066 68.868 -0.046 0.000 1.010 128 T HN 1.107 nan 8.240 nan 0.000 0.466 129 G N 4.941 113.712 108.800 -0.049 0.000 2.596 129 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.304 129 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.304 129 G C 0.508 175.385 174.900 -0.039 0.000 1.189 129 G CA 0.759 45.837 45.100 -0.037 0.000 0.986 129 G HN 1.088 nan 8.290 nan 0.000 0.548 130 D N 1.688 122.069 120.400 -0.030 0.000 2.328 130 D HA 0.133 4.771 4.640 -0.002 0.000 0.221 130 D C 0.535 176.817 176.300 -0.029 0.000 1.072 130 D CA 0.249 54.231 54.000 -0.030 0.000 0.850 130 D CB -0.358 40.428 40.800 -0.023 0.000 0.922 130 D HN 0.406 nan 8.370 nan 0.000 0.516 131 N N 0.928 119.609 118.700 -0.031 0.000 2.466 131 N HA 0.429 5.168 4.740 -0.002 0.000 0.294 131 N C -0.362 175.125 175.510 -0.038 0.000 1.129 131 N CA -0.433 52.601 53.050 -0.026 0.000 0.931 131 N CB 1.468 39.944 38.487 -0.018 0.000 1.193 131 N HN 0.072 nan 8.380 nan 0.000 0.500 132 R N 0.044 120.527 120.500 -0.030 0.000 2.515 132 R HA 0.304 4.642 4.340 -0.002 0.000 0.291 132 R C -1.059 175.228 176.300 -0.020 0.000 1.046 132 R CA -0.558 55.518 56.100 -0.040 0.000 0.914 132 R CB 1.847 32.121 30.300 -0.042 0.000 1.191 132 R HN 0.381 nan 8.270 nan 0.000 0.435 133 S N 3.768 119.450 115.700 -0.030 0.000 2.438 133 S HA 0.448 4.917 4.470 -0.002 0.000 0.316 133 S C -0.806 173.773 174.600 -0.035 0.000 1.084 133 S CA -0.642 57.551 58.200 -0.011 0.000 1.107 133 S CB 0.334 63.535 63.200 0.001 0.000 0.981 133 S HN 0.301 nan 8.310 nan 0.000 0.466 134 L N 5.504 126.722 121.223 -0.008 0.000 2.309 134 L HA 0.647 4.986 4.340 -0.002 0.000 0.282 134 L C -0.806 176.046 176.870 -0.030 0.000 1.036 134 L CA -0.128 54.700 54.840 -0.021 0.000 0.806 134 L CB 1.537 43.606 42.059 0.017 0.000 1.220 134 L HN 0.584 nan 8.230 nan 0.000 0.429 135 I N 2.953 123.481 120.570 -0.070 0.000 2.468 135 I HA 0.544 4.713 4.170 -0.002 0.000 0.284 135 I C -0.156 176.004 176.117 0.071 0.000 1.038 135 I CA -0.369 60.883 61.300 -0.081 0.000 1.083 135 I CB 1.816 39.663 38.000 -0.255 0.000 1.223 135 I HN 0.600 nan 8.210 nan 0.000 0.443 136 A N 5.145 127.994 122.820 0.047 0.000 2.279 136 A HA 0.388 4.707 4.320 -0.002 0.000 0.306 136 A C 0.059 177.677 177.584 0.057 0.000 1.300 136 A CA -0.427 51.643 52.037 0.056 0.000 0.925 136 A CB 0.104 19.086 19.000 -0.030 0.000 1.152 136 A HN 0.755 nan 8.150 nan 0.000 0.544 137 N N 4.160 122.882 118.700 0.036 0.000 2.767 137 N HA 0.175 4.914 4.740 -0.002 0.000 0.238 137 N C 0.658 176.127 175.510 -0.068 0.000 1.083 137 N CA -0.317 52.672 53.050 -0.102 0.000 0.964 137 N CB 0.376 38.579 38.487 -0.473 0.000 1.252 137 N HN 0.711 nan 8.380 nan 0.000 0.512 138 L N 2.986 124.201 121.223 -0.013 0.000 2.042 138 L HA -0.215 4.123 4.340 -0.002 0.000 0.210 138 L C 1.885 178.767 176.870 0.020 0.000 1.076 138 L CA 1.332 56.183 54.840 0.020 0.000 0.749 138 L CB -0.939 41.154 42.059 0.057 0.000 0.893 138 L HN 0.646 nan 8.230 nan 0.000 0.432 139 A N 0.281 123.102 122.820 0.002 0.000 5.251 139 A HA -0.476 3.843 4.320 -0.002 0.000 0.334 139 A C 1.995 179.596 177.584 0.028 0.000 1.764 139 A CA 2.382 54.418 52.037 -0.001 0.000 0.708 139 A CB -1.972 17.011 19.000 -0.029 0.000 1.420 139 A HN 0.460 nan 8.150 nan 0.000 0.394 140 A N -1.395 121.438 122.820 0.021 0.000 1.948 140 A HA 0.162 4.481 4.320 -0.002 0.000 0.220 140 A C 2.744 180.384 177.584 0.094 0.000 1.177 140 A CA 3.283 55.337 52.037 0.029 0.000 0.636 140 A CB -1.376 17.623 19.000 -0.002 0.000 0.815 140 A HN 2.415 nan 8.150 nan 0.000 0.449 141 A N 0.097 122.987 122.820 0.118 0.000 1.978 141 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 141 A C 1.850 179.581 177.584 0.245 0.000 1.170 141 A CA 2.046 54.202 52.037 0.198 0.000 0.636 141 A CB -0.671 18.431 19.000 0.169 0.000 0.810 141 A HN 0.601 nan 8.150 nan 0.000 0.448 142 N N -1.269 117.531 118.700 0.168 0.000 2.461 142 N HA -0.024 4.715 4.740 -0.002 0.000 0.188 142 N C 0.646 176.252 175.510 0.159 0.000 1.134 142 N CA 0.789 53.929 53.050 0.151 0.000 0.878 142 N CB -0.517 38.031 38.487 0.101 0.000 0.972 142 N HN 0.391 nan 8.380 nan 0.000 0.456 143 C N -0.171 119.242 119.300 0.189 0.000 2.754 143 C HA 0.244 4.703 4.460 -0.002 0.000 0.276 143 C C 0.431 175.615 174.990 0.324 0.000 1.264 143 C CA -0.867 58.265 59.018 0.191 0.000 1.700 143 C CB -2.223 25.581 27.740 0.107 0.000 1.885 143 C HN 0.380 nan 8.230 nan 0.000 0.607 144 Y N 3.049 123.517 120.300 0.281 0.000 2.632 144 Y HA 0.202 4.751 4.550 -0.002 0.000 0.329 144 Y C 0.342 176.370 175.900 0.212 0.000 1.174 144 Y CA 0.912 59.228 58.100 0.360 0.000 1.469 144 Y CB 0.107 38.825 38.460 0.430 0.000 1.242 144 Y HN 0.241 nan 8.280 nan 0.000 0.540 145 K N 6.564 126.715 120.400 -0.415 0.000 2.463 145 K HA 0.181 4.500 4.320 -0.002 0.000 0.255 145 K C 0.568 176.900 176.600 -0.446 0.000 0.942 145 K CA -0.824 55.286 56.287 -0.295 0.000 0.814 145 K CB 1.658 34.029 32.500 -0.215 0.000 1.122 145 K HN 0.669 nan 8.250 nan 0.000 0.425 146 K N 1.407 121.739 120.400 -0.113 0.000 2.103 146 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 146 K C 0.566 177.097 176.600 -0.115 0.000 1.048 146 K CA 1.619 57.899 56.287 -0.012 0.000 0.930 146 K CB 0.080 32.650 32.500 0.117 0.000 0.716 146 K HN 0.384 nan 8.250 nan 0.000 0.444 147 E N 0.935 121.053 120.200 -0.137 0.000 2.204 147 E HA -0.078 4.271 4.350 -0.002 0.000 0.195 147 E C 1.585 178.073 176.600 -0.187 0.000 0.990 147 E CA 1.006 57.323 56.400 -0.138 0.000 0.821 147 E CB 0.111 29.748 29.700 -0.105 0.000 0.750 147 E HN 0.254 nan 8.360 nan 0.000 0.477 148 K N -0.828 119.387 120.400 -0.308 0.000 2.379 148 K HA 0.066 4.385 4.320 -0.002 0.000 0.194 148 K C 1.293 177.632 176.600 -0.436 0.000 1.031 148 K CA 0.661 56.699 56.287 -0.415 0.000 1.037 148 K CB 0.482 32.574 32.500 -0.679 0.000 0.824 148 K HN 0.314 nan 8.250 nan 0.000 0.516 149 H N -1.161 117.604 119.070 -0.508 0.000 2.460 149 H HA 0.068 4.623 4.556 -0.002 0.000 0.140 149 H C 1.608 176.869 175.328 -0.112 0.000 1.101 149 H CA -0.080 55.754 56.048 -0.356 0.000 1.101 149 H CB 0.099 29.571 29.762 -0.483 0.000 0.893 149 H HN -0.042 nan 8.280 nan 0.000 0.286 150 L N 2.328 123.649 121.223 0.164 0.000 2.089 150 L HA -0.164 4.175 4.340 -0.002 0.000 0.213 150 L C 1.173 178.152 176.870 0.183 0.000 1.079 150 L CA 2.231 57.286 54.840 0.359 0.000 0.758 150 L CB -0.507 41.880 42.059 0.546 0.000 0.891 150 L HN 0.307 nan 8.230 nan 0.000 0.433 151 D N -0.669 119.730 120.400 -0.002 0.000 2.347 151 D HA 0.069 4.708 4.640 -0.002 0.000 0.213 151 D C 0.814 177.065 176.300 -0.081 0.000 0.985 151 D CA 0.208 54.147 54.000 -0.102 0.000 0.879 151 D CB -0.088 40.620 40.800 -0.152 0.000 0.919 151 D HN 0.296 nan 8.370 nan 0.000 0.526 152 L N 1.146 122.317 121.223 -0.087 0.000 2.456 152 L HA 0.000 4.339 4.340 -0.002 0.000 0.272 152 L C 1.896 178.754 176.870 -0.020 0.000 1.189 152 L CA -0.280 54.510 54.840 -0.084 0.000 0.846 152 L CB 0.631 42.608 42.059 -0.138 0.000 1.111 152 L HN -0.202 nan 8.230 nan 0.000 0.475 153 E N 2.212 122.407 120.200 -0.007 0.000 2.065 153 E HA -0.261 4.088 4.350 -0.002 0.000 0.201 153 E C 1.919 178.545 176.600 0.042 0.000 1.016 153 E CA 1.900 58.323 56.400 0.038 0.000 0.818 153 E CB 0.047 29.758 29.700 0.018 0.000 0.749 153 E HN 0.471 nan 8.360 nan 0.000 0.453 154 K N -0.319 120.074 120.400 -0.012 0.000 2.103 154 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 154 K C 1.744 178.301 176.600 -0.071 0.000 1.048 154 K CA 1.783 58.045 56.287 -0.041 0.000 0.930 154 K CB -0.096 32.368 32.500 -0.060 0.000 0.716 154 K HN 0.190 nan 8.250 nan 0.000 0.444 155 N N -0.721 117.922 118.700 -0.095 0.000 2.207 155 N HA -0.147 4.592 4.740 -0.002 0.000 0.182 155 N C 1.419 177.029 175.510 0.166 0.000 1.020 155 N CA 0.670 53.680 53.050 -0.066 0.000 0.858 155 N CB -0.163 38.089 38.487 -0.392 0.000 0.991 155 N HN 0.301 nan 8.380 nan 0.000 0.427 156 W N 2.143 123.414 121.300 -0.048 0.000 2.363 156 W HA -0.108 4.551 4.660 -0.002 0.000 0.296 156 W C 1.584 178.029 176.519 -0.124 0.000 1.212 156 W CA 0.994 58.284 57.345 -0.092 0.000 1.260 156 W CB -0.025 29.368 29.460 -0.112 0.000 1.131 156 W HN 0.121 nan 8.180 nan 0.000 0.530 157 M N 0.393 119.940 119.600 -0.088 0.000 2.149 157 M HA -0.281 4.198 4.480 -0.002 0.000 0.261 157 M C 2.123 178.285 176.300 -0.230 0.000 1.064 157 M CA 1.539 56.745 55.300 -0.158 0.000 1.102 157 M CB -0.840 31.731 32.600 -0.048 0.000 1.369 157 M HN -0.019 nan 8.290 nan 0.000 0.408 158 L N -0.685 120.434 121.223 -0.173 0.000 2.083 158 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 158 L C 2.410 179.070 176.870 -0.351 0.000 1.083 158 L CA 0.783 55.535 54.840 -0.147 0.000 0.752 158 L CB -0.701 41.372 42.059 0.024 0.000 0.899 158 L HN 0.134 nan 8.230 nan 0.000 0.433 159 V N -0.284 119.219 119.914 -0.685 0.000 2.427 159 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 159 V C 2.223 177.840 176.094 -0.794 0.000 1.051 159 V CA 1.588 63.242 62.300 -1.076 0.000 1.048 159 V CB -0.501 30.325 31.823 -1.661 0.000 0.666 159 V HN 0.454 nan 8.190 nan 0.000 0.456 160 E N -0.064 119.680 120.200 -0.761 0.000 2.268 160 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 160 E C 2.089 178.581 176.600 -0.180 0.000 0.995 160 E CA 0.676 56.839 56.400 -0.396 0.000 0.836 160 E CB -0.067 29.443 29.700 -0.318 0.000 0.763 160 E HN 0.593 nan 8.360 nan 0.000 0.491 161 K N 0.528 120.817 120.400 -0.184 0.000 2.366 161 K HA 0.074 4.393 4.320 -0.002 0.000 0.198 161 K C 0.721 177.283 176.600 -0.063 0.000 1.044 161 K CA 0.134 56.367 56.287 -0.091 0.000 0.973 161 K CB 0.275 32.736 32.500 -0.065 0.000 0.767 161 K HN -0.023 nan 8.250 nan 0.000 0.475 162 A N 1.091 123.858 122.820 -0.088 0.000 2.407 162 A HA 0.193 4.511 4.320 -0.002 0.000 0.248 162 A C 0.694 178.276 177.584 -0.004 0.000 1.082 162 A CA -0.091 51.931 52.037 -0.025 0.000 0.785 162 A CB 0.622 19.622 19.000 -0.000 0.000 1.020 162 A HN 0.112 nan 8.150 nan 0.000 0.489 163 R N 0.041 120.552 120.500 0.018 0.000 2.279 163 R HA 0.305 4.644 4.340 -0.002 0.000 0.195 163 R C -0.613 175.714 176.300 0.045 0.000 0.905 163 R CA 0.599 56.712 56.100 0.021 0.000 1.044 163 R CB 0.686 30.992 30.300 0.011 0.000 1.056 163 R HN 0.480 nan 8.270 nan 0.000 0.535 164 V N -0.018 119.934 119.914 0.062 0.000 2.638 164 V HA 0.377 4.496 4.120 -0.002 0.000 0.306 164 V C -0.862 175.304 176.094 0.120 0.000 1.052 164 V CA -1.002 61.349 62.300 0.085 0.000 0.885 164 V CB 2.146 34.012 31.823 0.072 0.000 0.999 164 V HN 0.091 nan 8.190 nan 0.000 0.424 165 C N 4.233 123.614 119.300 0.136 0.000 2.507 165 C HA 0.763 5.222 4.460 -0.002 0.000 0.319 165 C C -0.886 174.124 174.990 0.034 0.000 1.208 165 C CA -0.863 58.261 59.018 0.176 0.000 1.619 165 C CB 1.251 29.180 27.740 0.314 0.000 2.230 165 C HN 0.849 nan 8.230 nan 0.000 0.492 166 Y N 2.733 122.967 120.300 -0.110 0.000 2.396 166 Y HA 0.797 5.346 4.550 -0.002 0.000 0.332 166 Y C -1.122 174.686 175.900 -0.154 0.000 1.034 166 Y CA -1.055 56.933 58.100 -0.187 0.000 1.057 166 Y CB 0.737 39.137 38.460 -0.101 0.000 1.220 166 Y HN 0.661 nan 8.280 nan 0.000 0.440 167 I N 5.552 125.566 120.570 -0.926 0.000 2.534 167 I HA 0.619 4.788 4.170 -0.002 0.000 0.288 167 I C -0.438 175.250 176.117 -0.714 0.000 1.077 167 I CA -1.205 59.706 61.300 -0.649 0.000 1.051 167 I CB 2.006 39.942 38.000 -0.107 0.000 1.234 167 I HN 0.836 nan 8.210 nan 0.000 0.425 168 A N 3.746 126.251 122.820 -0.524 0.000 2.425 168 A HA 0.454 4.773 4.320 -0.002 0.000 0.249 168 A C 1.430 178.982 177.584 -0.053 0.000 1.084 168 A CA 0.353 52.257 52.037 -0.222 0.000 0.781 168 A CB 0.409 19.448 19.000 0.066 0.000 1.019 168 A HN 1.028 nan 8.150 nan 0.000 0.490 169 G N 0.684 109.415 108.800 -0.116 0.000 2.485 169 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.221 169 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.221 169 G C 1.120 176.001 174.900 -0.033 0.000 1.115 169 G CA 1.147 46.194 45.100 -0.089 0.000 0.751 169 G HN 0.720 nan 8.290 nan 0.000 0.567 170 F N -0.621 119.319 119.950 -0.017 0.000 2.154 170 F HA -0.093 4.433 4.527 -0.001 0.000 0.301 170 F C 2.182 178.052 175.800 0.117 0.000 1.087 170 F CA 0.695 58.706 58.000 0.017 0.000 1.274 170 F CB -0.262 38.780 39.000 0.070 0.000 1.009 170 F HN 0.155 nan 8.300 nan 0.000 0.485 171 F N 0.649 120.697 119.950 0.163 0.000 2.451 171 F HA -0.099 4.427 4.527 -0.002 0.000 0.299 171 F C 1.766 177.617 175.800 0.085 0.000 1.101 171 F CA 0.836 58.897 58.000 0.100 0.000 1.436 171 F CB -0.565 38.468 39.000 0.055 0.000 1.074 171 F HN -0.131 nan 8.300 nan 0.000 0.553 172 L N -0.395 120.891 121.223 0.104 0.000 2.265 172 L HA -0.188 4.151 4.340 -0.002 0.000 0.215 172 L C 2.408 179.257 176.870 -0.034 0.000 1.117 172 L CA 1.621 56.478 54.840 0.029 0.000 0.782 172 L CB -1.020 41.087 42.059 0.081 0.000 0.914 172 L HN 0.254 nan 8.230 nan 0.000 0.441 173 T N -4.535 109.939 114.554 -0.134 0.000 3.088 173 T HA 0.041 4.390 4.350 -0.002 0.000 0.259 173 T C 1.434 176.126 174.700 -0.014 0.000 1.122 173 T CA 0.519 62.521 62.100 -0.165 0.000 1.095 173 T CB 0.200 68.875 68.868 -0.323 0.000 0.930 173 T HN 0.086 nan 8.240 nan 0.000 0.508 174 V N -0.093 119.745 119.914 -0.127 0.000 2.721 174 V HA 0.402 4.521 4.120 -0.002 0.000 0.236 174 V C 1.255 177.196 176.094 -0.256 0.000 1.116 174 V CA 0.528 62.723 62.300 -0.174 0.000 1.148 174 V CB 0.558 32.247 31.823 -0.224 0.000 0.886 174 V HN 0.472 nan 8.190 nan 0.000 0.490 175 S N 0.996 116.363 115.700 -0.556 0.000 2.317 175 S HA 0.325 4.794 4.470 -0.002 0.000 0.144 175 S C -1.835 172.656 174.600 -0.183 0.000 1.660 175 S CA -0.969 57.038 58.200 -0.321 0.000 1.273 175 S CB 1.110 64.172 63.200 -0.231 0.000 1.330 175 S HN 0.250 nan 8.310 nan 0.000 0.395 176 P HA -0.108 nan 4.420 nan 0.000 0.219 176 P C 0.786 178.125 177.300 0.065 0.000 1.146 176 P CA 1.158 64.281 63.100 0.037 0.000 0.808 176 P CB 0.255 31.998 31.700 0.072 0.000 0.779 177 E N -0.028 120.203 120.200 0.052 0.000 2.106 177 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 177 E C 2.317 178.977 176.600 0.100 0.000 0.984 177 E CA 1.262 57.698 56.400 0.060 0.000 0.806 177 E CB -0.962 28.763 29.700 0.041 0.000 0.750 177 E HN 0.204 nan 8.360 nan 0.000 0.458 178 S N -0.056 115.739 115.700 0.159 0.000 2.355 178 S HA -0.109 4.360 4.470 -0.002 0.000 0.222 178 S C 2.123 176.893 174.600 0.283 0.000 1.031 178 S CA 1.002 59.370 58.200 0.280 0.000 0.993 178 S CB -0.237 63.248 63.200 0.476 0.000 0.859 178 S HN 0.065 nan 8.310 nan 0.000 0.453 179 V N 2.162 122.239 119.914 0.272 0.000 2.332 179 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 179 V C 2.179 178.342 176.094 0.115 0.000 1.055 179 V CA 1.573 64.038 62.300 0.275 0.000 1.038 179 V CB -0.725 31.266 31.823 0.279 0.000 0.651 179 V HN 0.397 nan 8.190 nan 0.000 0.450 180 L N -0.395 120.879 121.223 0.084 0.000 2.093 180 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 180 L C 2.612 179.465 176.870 -0.028 0.000 1.085 180 L CA 1.725 56.575 54.840 0.017 0.000 0.755 180 L CB -0.502 41.600 42.059 0.071 0.000 0.904 180 L HN 0.309 nan 8.230 nan 0.000 0.435 181 K N -0.093 120.332 120.400 0.042 0.000 2.057 181 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 181 K C 1.987 178.685 176.600 0.162 0.000 1.049 181 K CA 1.446 57.766 56.287 0.056 0.000 0.931 181 K CB 0.042 32.549 32.500 0.011 0.000 0.714 181 K HN 0.085 nan 8.250 nan 0.000 0.440 182 V N 1.203 121.234 119.914 0.194 0.000 2.358 182 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 182 V C 2.422 178.510 176.094 -0.010 0.000 1.047 182 V CA 1.957 64.384 62.300 0.212 0.000 1.035 182 V CB -0.625 31.380 31.823 0.303 0.000 0.658 182 V HN 0.477 nan 8.190 nan 0.000 0.452 183 A N -0.484 122.089 122.820 -0.411 0.000 1.933 183 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 183 A C 2.112 179.193 177.584 -0.839 0.000 1.175 183 A CA 2.253 53.681 52.037 -1.015 0.000 0.628 183 A CB -0.811 17.377 19.000 -1.354 0.000 0.814 183 A HN 0.744 nan 8.150 nan 0.000 0.444 184 H N -1.476 117.091 119.070 -0.838 0.000 2.357 184 H HA -0.178 4.377 4.556 -0.002 0.000 0.301 184 H C 1.937 177.117 175.328 -0.247 0.000 1.082 184 H CA 2.184 57.786 56.048 -0.743 0.000 1.342 184 H CB -0.377 29.150 29.762 -0.392 0.000 1.389 184 H HN 0.691 nan 8.280 nan 0.000 0.511 185 H N -0.260 118.709 119.070 -0.167 0.000 2.387 185 H HA -0.062 4.493 4.556 -0.002 0.000 0.299 185 H C 2.163 177.421 175.328 -0.118 0.000 1.099 185 H CA 1.886 57.898 56.048 -0.061 0.000 1.315 185 H CB -0.368 29.498 29.762 0.173 0.000 1.380 185 H HN 0.459 nan 8.280 nan 0.000 0.513 186 A N -0.788 121.995 122.820 -0.063 0.000 1.898 186 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 186 A C 2.621 180.139 177.584 -0.110 0.000 1.181 186 A CA 1.698 53.708 52.037 -0.045 0.000 0.620 186 A CB -1.132 17.942 19.000 0.124 0.000 0.819 186 A HN 0.491 nan 8.150 nan 0.000 0.442 187 S N -0.871 114.730 115.700 -0.165 0.000 2.368 187 S HA -0.151 4.318 4.470 -0.002 0.000 0.225 187 S C 1.982 176.488 174.600 -0.156 0.000 1.030 187 S CA 1.509 59.651 58.200 -0.097 0.000 0.999 187 S CB -0.324 62.867 63.200 -0.014 0.000 0.844 187 S HN 0.523 nan 8.310 nan 0.000 0.459 188 E N 1.583 121.597 120.200 -0.310 0.000 2.150 188 E HA 0.049 4.398 4.350 -0.002 0.000 0.193 188 E C 1.048 177.524 176.600 -0.208 0.000 0.985 188 E CA 0.689 56.924 56.400 -0.275 0.000 0.814 188 E CB -0.360 29.121 29.700 -0.365 0.000 0.752 188 E HN 0.580 nan 8.360 nan 0.000 0.466 189 N N 1.365 119.909 118.700 -0.260 0.000 2.279 189 N HA -0.031 4.708 4.740 -0.002 0.000 0.226 189 N C -0.197 175.238 175.510 -0.123 0.000 1.126 189 N CA -0.098 52.824 53.050 -0.213 0.000 0.846 189 N CB 0.175 38.458 38.487 -0.340 0.000 1.050 189 N HN 0.006 nan 8.380 nan 0.000 0.502 190 N N 1.701 120.349 118.700 -0.087 0.000 2.708 190 N HA -0.209 4.530 4.740 -0.002 0.000 0.251 190 N C -0.789 174.709 175.510 -0.020 0.000 1.017 190 N CA 0.748 53.776 53.050 -0.037 0.000 0.742 190 N CB -0.732 37.740 38.487 -0.025 0.000 0.943 190 N HN 0.389 nan 8.380 nan 0.000 0.539 191 R N -0.210 120.280 120.500 -0.017 0.000 2.691 191 R HA 0.558 4.896 4.340 -0.002 0.000 0.259 191 R C 0.400 176.742 176.300 0.070 0.000 1.048 191 R CA -0.987 55.123 56.100 0.017 0.000 1.086 191 R CB 0.921 31.225 30.300 0.007 0.000 1.166 191 R HN 0.162 nan 8.270 nan 0.000 0.526 192 I N 1.821 122.443 120.570 0.086 0.000 2.371 192 I HA 0.154 4.323 4.170 -0.002 0.000 0.290 192 I C -0.581 175.643 176.117 0.179 0.000 1.028 192 I CA -0.066 61.304 61.300 0.116 0.000 1.345 192 I CB 0.485 38.535 38.000 0.083 0.000 1.407 192 I HN 0.330 nan 8.210 nan 0.000 0.501 193 F N 6.758 126.755 119.950 0.078 0.000 2.467 193 F HA 0.526 5.052 4.527 -0.002 0.000 0.336 193 F C 0.092 175.960 175.800 0.114 0.000 1.123 193 F CA -0.323 57.739 58.000 0.104 0.000 0.964 193 F CB 1.486 40.541 39.000 0.093 0.000 1.136 193 F HN 0.470 nan 8.300 nan 0.000 0.447 194 T N 4.723 118.889 114.554 -0.647 0.000 2.907 194 T HA 0.788 5.137 4.350 -0.002 0.000 0.292 194 T C -1.536 172.920 174.700 -0.405 0.000 1.043 194 T CA -0.788 61.137 62.100 -0.292 0.000 1.003 194 T CB 1.927 70.868 68.868 0.121 0.000 1.084 194 T HN 0.770 nan 8.240 nan 0.000 0.483 195 L N 1.460 122.641 121.223 -0.070 0.000 2.465 195 L HA 0.667 5.006 4.340 -0.002 0.000 0.257 195 L C -1.431 175.542 176.870 0.171 0.000 0.988 195 L CA -0.647 54.169 54.840 -0.040 0.000 0.827 195 L CB 2.450 44.537 42.059 0.047 0.000 1.397 195 L HN 0.837 nan 8.230 nan 0.000 0.410 196 N N 2.638 121.394 118.700 0.094 0.000 2.361 196 N HA 0.380 5.119 4.740 -0.002 0.000 0.302 196 N C 0.592 176.068 175.510 -0.057 0.000 1.074 196 N CA -0.395 52.729 53.050 0.122 0.000 0.850 196 N CB 1.978 40.544 38.487 0.132 0.000 1.228 196 N HN 0.787 nan 8.380 nan 0.000 0.491 197 L N 1.877 123.055 121.223 -0.076 0.000 2.201 197 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 197 L C 1.382 178.053 176.870 -0.332 0.000 1.105 197 L CA 0.614 55.349 54.840 -0.175 0.000 0.775 197 L CB -0.232 41.732 42.059 -0.159 0.000 0.913 197 L HN 0.681 nan 8.230 nan 0.000 0.440 198 S N -1.532 113.933 115.700 -0.392 0.000 1.706 198 S HA -0.288 4.181 4.470 -0.002 0.000 0.229 198 S C 0.397 174.551 174.600 -0.743 0.000 0.861 198 S CA 1.473 59.201 58.200 -0.786 0.000 1.488 198 S CB -0.855 61.424 63.200 -1.535 0.000 1.943 198 S HN 0.732 nan 8.310 nan 0.000 0.533 199 A N -0.609 121.830 122.820 -0.634 0.000 2.599 199 A HA 0.669 4.988 4.320 -0.002 0.000 0.294 199 A C -2.763 174.634 177.584 -0.313 0.000 1.055 199 A CA -0.584 51.216 52.037 -0.395 0.000 0.683 199 A CB 0.452 19.217 19.000 -0.393 0.000 1.278 199 A HN 0.036 nan 8.150 nan 0.000 0.412 200 P HA -0.137 nan 4.420 nan 0.000 0.217 200 P C 1.288 178.585 177.300 -0.004 0.000 1.148 200 P CA 2.010 65.085 63.100 -0.041 0.000 0.828 200 P CB -0.201 31.521 31.700 0.037 0.000 0.783 201 F N -1.943 118.068 119.950 0.101 0.000 2.333 201 F HA -0.098 4.428 4.527 -0.001 0.000 0.300 201 F C 1.703 177.644 175.800 0.235 0.000 1.083 201 F CA 0.866 58.987 58.000 0.202 0.000 1.395 201 F CB -1.457 37.825 39.000 0.470 0.000 1.056 201 F HN -0.180 nan 8.300 nan 0.000 0.529 202 I N 0.462 120.941 120.570 -0.151 0.000 2.286 202 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 202 I C 2.302 178.473 176.117 0.091 0.000 1.104 202 I CA 1.115 62.407 61.300 -0.014 0.000 1.397 202 I CB -1.457 36.369 38.000 -0.289 0.000 1.072 202 I HN 0.231 nan 8.210 nan 0.000 0.417 203 S N 0.027 115.728 115.700 0.001 0.000 2.489 203 S HA -0.062 4.407 4.470 -0.002 0.000 0.228 203 S C 1.787 176.330 174.600 -0.094 0.000 0.995 203 S CA 0.678 58.898 58.200 0.033 0.000 0.934 203 S CB 0.142 63.385 63.200 0.072 0.000 0.771 203 S HN 0.497 nan 8.310 nan 0.000 0.522 204 Q N -0.336 119.325 119.800 -0.232 0.000 2.123 204 Q HA 0.181 4.520 4.340 -0.002 0.000 0.193 204 Q C 1.187 176.853 176.000 -0.557 0.000 0.981 204 Q CA 0.938 56.397 55.803 -0.573 0.000 0.833 204 Q CB -0.162 27.893 28.738 -1.139 0.000 0.914 204 Q HN 0.509 nan 8.270 nan 0.000 0.484 205 F N -1.416 118.609 119.950 0.126 0.000 2.569 205 F HA 0.051 4.577 4.527 -0.001 0.000 0.295 205 F C 0.763 176.400 175.800 -0.271 0.000 1.115 205 F CA 0.387 58.339 58.000 -0.080 0.000 1.450 205 F CB 0.140 39.059 39.000 -0.135 0.000 1.107 205 F HN 0.072 nan 8.300 nan 0.000 0.563 206 Y N 0.521 120.946 120.300 0.208 0.000 2.696 206 Y HA 0.199 4.748 4.550 -0.002 0.000 0.260 206 Y C 1.732 177.694 175.900 0.104 0.000 1.165 206 Y CA -0.990 57.213 58.100 0.171 0.000 1.189 206 Y CB -0.468 38.115 38.460 0.204 0.000 1.180 206 Y HN 0.040 nan 8.280 nan 0.000 0.538 207 K N 0.365 120.851 120.400 0.144 0.000 2.280 207 K HA -0.222 4.097 4.320 -0.002 0.000 0.202 207 K C 1.563 178.223 176.600 0.100 0.000 1.047 207 K CA 1.839 58.188 56.287 0.103 0.000 0.942 207 K CB 0.010 32.520 32.500 0.016 0.000 0.739 207 K HN 0.434 nan 8.250 nan 0.000 0.457 208 E N 1.224 121.480 120.200 0.092 0.000 2.072 208 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 208 E C 1.523 178.187 176.600 0.107 0.000 0.982 208 E CA 1.211 57.660 56.400 0.081 0.000 0.803 208 E CB 0.103 29.840 29.700 0.062 0.000 0.755 208 E HN 0.382 nan 8.360 nan 0.000 0.453 209 S N 0.877 116.664 115.700 0.146 0.000 2.383 209 S HA -0.128 4.341 4.470 -0.002 0.000 0.227 209 S C 1.822 176.513 174.600 0.151 0.000 1.026 209 S CA 0.750 59.041 58.200 0.152 0.000 0.981 209 S CB -0.257 63.056 63.200 0.189 0.000 0.818 209 S HN 0.256 nan 8.310 nan 0.000 0.472 210 L N 1.617 122.940 121.223 0.165 0.000 2.012 210 L HA 0.003 4.342 4.340 -0.002 0.000 0.210 210 L C 1.979 178.948 176.870 0.164 0.000 1.073 210 L CA 1.845 56.784 54.840 0.164 0.000 0.748 210 L CB -0.568 41.599 42.059 0.179 0.000 0.891 210 L HN 0.216 nan 8.230 nan 0.000 0.431 211 M N -0.882 118.808 119.600 0.149 0.000 2.476 211 M HA -0.119 4.360 4.480 -0.002 0.000 0.262 211 M C 2.155 178.509 176.300 0.090 0.000 1.079 211 M CA 1.089 56.467 55.300 0.130 0.000 1.104 211 M CB -0.898 31.762 32.600 0.100 0.000 1.409 211 M HN 0.328 nan 8.290 nan 0.000 0.467 212 K N 0.225 120.679 120.400 0.090 0.000 2.103 212 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 212 K C 1.740 178.387 176.600 0.078 0.000 1.052 212 K CA 0.874 57.202 56.287 0.069 0.000 0.945 212 K CB 0.320 32.870 32.500 0.083 0.000 0.722 212 K HN 0.106 nan 8.250 nan 0.000 0.443 213 V N 0.915 120.908 119.914 0.132 0.000 2.788 213 V HA -0.144 3.975 4.120 -0.002 0.000 0.251 213 V C 2.137 178.332 176.094 0.169 0.000 1.068 213 V CA 1.047 63.461 62.300 0.190 0.000 1.090 213 V CB -0.216 31.730 31.823 0.206 0.000 0.710 213 V HN 0.367 nan 8.190 nan 0.000 0.467 214 M N 0.988 120.669 119.600 0.134 0.000 2.108 214 M HA -0.153 4.326 4.480 -0.002 0.000 0.257 214 M C -0.463 175.884 176.300 0.078 0.000 1.071 214 M CA 2.394 57.771 55.300 0.128 0.000 1.093 214 M CB -1.491 31.196 32.600 0.146 0.000 1.345 214 M HN 0.193 nan 8.290 nan 0.000 0.403 215 P HA -0.131 nan 4.420 nan 0.000 0.222 215 P C 0.489 177.739 177.300 -0.083 0.000 1.147 215 P CA 1.390 64.416 63.100 -0.123 0.000 0.790 215 P CB -0.257 31.269 31.700 -0.290 0.000 0.780 216 Y N -2.216 118.113 120.300 0.048 0.000 2.482 216 Y HA 0.097 4.646 4.550 -0.002 0.000 0.270 216 Y C 0.814 176.804 175.900 0.150 0.000 1.152 216 Y CA -0.581 57.533 58.100 0.025 0.000 1.292 216 Y CB 0.247 38.631 38.460 -0.126 0.000 1.070 216 Y HN -0.345 nan 8.280 nan 0.000 0.528 217 V N 2.244 122.365 119.914 0.346 0.000 2.405 217 V HA -0.055 4.064 4.120 -0.002 0.000 0.264 217 V C 0.377 176.588 176.094 0.195 0.000 1.048 217 V CA 0.008 62.529 62.300 0.369 0.000 0.966 217 V CB 0.703 32.681 31.823 0.258 0.000 1.015 217 V HN 0.348 nan 8.190 nan 0.000 0.477 218 D N 4.065 124.577 120.400 0.187 0.000 2.162 218 D HA 0.130 4.769 4.640 -0.002 0.000 0.203 218 D C 0.481 176.763 176.300 -0.030 0.000 0.967 218 D CA 1.390 55.438 54.000 0.080 0.000 0.840 218 D CB 0.659 41.520 40.800 0.101 0.000 0.972 218 D HN 0.438 nan 8.370 nan 0.000 0.482 219 I N 1.156 121.661 120.570 -0.108 0.000 2.512 219 I HA 0.206 4.375 4.170 -0.002 0.000 0.287 219 I C -1.184 174.663 176.117 -0.450 0.000 1.069 219 I CA -0.902 60.198 61.300 -0.333 0.000 1.056 219 I CB 2.767 40.495 38.000 -0.453 0.000 1.229 219 I HN -0.214 nan 8.210 nan 0.000 0.429 220 L N 7.040 127.976 121.223 -0.478 0.000 2.307 220 L HA 0.643 4.982 4.340 -0.002 0.000 0.284 220 L C -1.399 175.171 176.870 -0.499 0.000 1.023 220 L CA 0.141 54.759 54.840 -0.370 0.000 0.810 220 L CB 1.065 42.987 42.059 -0.228 0.000 1.231 220 L HN 0.283 nan 8.230 nan 0.000 0.423 221 F N 3.073 122.978 119.950 -0.075 0.000 2.507 221 F HA 0.893 5.419 4.527 -0.002 0.000 0.327 221 F C 0.823 176.656 175.800 0.056 0.000 1.068 221 F CA -0.221 57.756 58.000 -0.038 0.000 0.965 221 F CB 2.278 41.264 39.000 -0.023 0.000 1.192 221 F HN 0.621 nan 8.300 nan 0.000 0.476 222 G N 1.160 110.165 108.800 0.342 0.000 2.489 222 G HA2 0.345 4.304 3.960 -0.002 0.000 0.291 222 G HA3 0.345 4.304 3.960 -0.002 0.000 0.291 222 G C -2.079 172.906 174.900 0.142 0.000 1.487 222 G CA -1.110 44.109 45.100 0.200 0.000 0.795 222 G HN 0.676 nan 8.290 nan 0.000 0.513 223 N N -0.910 117.777 118.700 -0.021 0.000 2.538 223 N HA 0.292 5.031 4.740 -0.002 0.000 0.292 223 N C 1.232 176.646 175.510 -0.160 0.000 1.262 223 N CA -0.056 52.958 53.050 -0.060 0.000 0.976 223 N CB 0.695 39.147 38.487 -0.059 0.000 1.161 223 N HN 0.622 nan 8.380 nan 0.000 0.598 224 E N -0.911 119.215 120.200 -0.122 0.000 2.208 224 E HA -0.163 4.185 4.350 -0.002 0.000 0.193 224 E C 0.925 177.431 176.600 -0.157 0.000 0.988 224 E CA 1.877 58.184 56.400 -0.155 0.000 0.828 224 E CB -0.840 28.816 29.700 -0.074 0.000 0.763 224 E HN 0.786 nan 8.360 nan 0.000 0.478 225 T N -1.300 113.187 114.554 -0.113 0.000 2.942 225 T HA -0.008 4.340 4.350 -0.002 0.000 0.265 225 T C 1.721 176.353 174.700 -0.113 0.000 1.062 225 T CA 0.997 63.044 62.100 -0.088 0.000 1.139 225 T CB -0.116 68.725 68.868 -0.046 0.000 0.883 225 T HN 0.161 nan 8.240 nan 0.000 0.468 226 E N 1.683 121.795 120.200 -0.148 0.000 2.106 226 E HA 0.127 4.476 4.350 -0.002 0.000 0.192 226 E C 2.558 179.035 176.600 -0.204 0.000 0.984 226 E CA 1.006 57.311 56.400 -0.158 0.000 0.806 226 E CB -0.401 29.197 29.700 -0.169 0.000 0.750 226 E HN 0.645 nan 8.360 nan 0.000 0.458 227 A N 1.267 123.843 122.820 -0.406 0.000 1.902 227 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 227 A C 2.372 179.838 177.584 -0.196 0.000 1.181 227 A CA 1.732 53.427 52.037 -0.571 0.000 0.623 227 A CB -0.742 17.506 19.000 -1.252 0.000 0.818 227 A HN 0.301 nan 8.150 nan 0.000 0.443 228 A N -1.060 121.666 122.820 -0.157 0.000 1.902 228 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 228 A C 2.307 179.855 177.584 -0.060 0.000 1.181 228 A CA 2.258 54.251 52.037 -0.073 0.000 0.623 228 A CB -1.189 17.774 19.000 -0.061 0.000 0.818 228 A HN 0.434 nan 8.150 nan 0.000 0.443 229 T N -0.824 113.693 114.554 -0.062 0.000 2.737 229 T HA -0.110 4.239 4.350 -0.002 0.000 0.265 229 T C 1.632 176.286 174.700 -0.077 0.000 1.038 229 T CA 1.486 63.547 62.100 -0.065 0.000 1.144 229 T CB -0.414 68.419 68.868 -0.057 0.000 0.866 229 T HN 0.453 nan 8.240 nan 0.000 0.434 230 F N 2.356 122.185 119.950 -0.202 0.000 2.126 230 F HA -0.082 4.444 4.527 -0.002 0.000 0.299 230 F C 2.439 178.010 175.800 -0.381 0.000 1.096 230 F CA 1.057 58.912 58.000 -0.242 0.000 1.255 230 F CB -0.699 38.188 39.000 -0.188 0.000 0.997 230 F HN 0.144 nan 8.300 nan 0.000 0.479 231 A N 0.475 123.117 122.820 -0.297 0.000 1.877 231 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 231 A C 2.421 179.769 177.584 -0.394 0.000 1.186 231 A CA 1.714 53.475 52.037 -0.460 0.000 0.620 231 A CB -0.899 18.130 19.000 0.048 0.000 0.822 231 A HN 0.464 nan 8.150 nan 0.000 0.443 232 R N -0.379 119.987 120.500 -0.223 0.000 2.080 232 R HA -0.157 4.182 4.340 -0.002 0.000 0.236 232 R C 1.930 178.095 176.300 -0.225 0.000 1.137 232 R CA 1.733 57.736 56.100 -0.161 0.000 0.943 232 R CB -0.270 29.965 30.300 -0.108 0.000 0.846 232 R HN 0.492 nan 8.270 nan 0.000 0.431 233 E N 0.253 120.281 120.200 -0.287 0.000 2.204 233 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 233 E C 1.718 178.098 176.600 -0.367 0.000 0.990 233 E CA 0.868 57.095 56.400 -0.288 0.000 0.821 233 E CB 0.061 29.601 29.700 -0.268 0.000 0.750 233 E HN 0.436 nan 8.360 nan 0.000 0.477 234 Q N -0.625 118.811 119.800 -0.606 0.000 2.360 234 Q HA 0.118 4.457 4.340 -0.002 0.000 0.202 234 Q C 0.887 176.690 176.000 -0.329 0.000 0.915 234 Q CA 0.533 55.961 55.803 -0.625 0.000 0.943 234 Q CB 0.843 28.862 28.738 -1.197 0.000 1.064 234 Q HN 0.373 nan 8.270 nan 0.000 0.511 235 G N 0.897 109.560 108.800 -0.228 0.000 2.176 235 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.252 235 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.252 235 G C 0.613 175.592 174.900 0.131 0.000 1.024 235 G CA 0.259 45.334 45.100 -0.041 0.000 0.755 235 G HN 0.486 nan 8.290 nan 0.000 0.507 236 F N 0.301 120.203 119.950 -0.080 0.000 2.269 236 F HA -0.025 4.501 4.527 -0.002 0.000 0.301 236 F C 1.831 177.619 175.800 -0.020 0.000 1.082 236 F CA 1.025 59.000 58.000 -0.041 0.000 1.360 236 F CB -0.041 38.944 39.000 -0.025 0.000 1.041 236 F HN 0.433 nan 8.300 nan 0.000 0.512 237 E N 0.142 120.441 120.200 0.165 0.000 2.791 237 E HA -0.242 4.107 4.350 -0.002 0.000 0.271 237 E C 0.087 176.734 176.600 0.080 0.000 1.044 237 E CA 0.653 57.106 56.400 0.088 0.000 0.814 237 E CB -1.933 27.803 29.700 0.060 0.000 1.400 237 E HN 0.302 nan 8.360 nan 0.000 0.423 238 T N -1.508 113.112 114.554 0.110 0.000 2.894 238 T HA 0.450 4.799 4.350 -0.002 0.000 0.309 238 T C -0.132 174.624 174.700 0.092 0.000 1.208 238 T CA -0.706 61.446 62.100 0.087 0.000 1.016 238 T CB 1.685 70.602 68.868 0.082 0.000 1.192 238 T HN 0.057 nan 8.240 nan 0.000 0.491 239 K N 1.445 121.883 120.400 0.064 0.000 2.402 239 K HA 0.190 4.509 4.320 -0.002 0.000 0.204 239 K C -0.341 176.290 176.600 0.051 0.000 1.056 239 K CA -0.257 56.061 56.287 0.051 0.000 1.069 239 K CB 0.554 33.072 32.500 0.029 0.000 0.888 239 K HN 0.585 nan 8.250 nan 0.000 0.546 240 D N 1.361 121.797 120.400 0.061 0.000 2.343 240 D HA 0.015 4.654 4.640 -0.002 0.000 0.255 240 D C 1.048 177.401 176.300 0.089 0.000 1.187 240 D CA -0.169 53.868 54.000 0.062 0.000 0.875 240 D CB 0.746 41.579 40.800 0.054 0.000 1.136 240 D HN -0.064 nan 8.370 nan 0.000 0.469 241 I N 4.369 124.990 120.570 0.086 0.000 2.264 241 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 241 I C 1.768 178.004 176.117 0.198 0.000 1.111 241 I CA 1.642 63.020 61.300 0.130 0.000 1.382 241 I CB 0.041 38.106 38.000 0.108 0.000 1.060 241 I HN 0.465 nan 8.210 nan 0.000 0.418 242 K N -0.318 120.165 120.400 0.138 0.000 2.103 242 K HA -0.196 4.123 4.320 -0.002 0.000 0.204 242 K C 2.056 178.719 176.600 0.105 0.000 1.052 242 K CA 1.413 57.772 56.287 0.120 0.000 0.945 242 K CB -0.130 32.417 32.500 0.078 0.000 0.722 242 K HN 0.269 nan 8.250 nan 0.000 0.443 243 E N 1.426 121.681 120.200 0.092 0.000 2.107 243 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 243 E C 1.711 178.362 176.600 0.086 0.000 0.982 243 E CA 0.863 57.299 56.400 0.059 0.000 0.809 243 E CB -0.038 29.687 29.700 0.041 0.000 0.756 243 E HN 0.202 nan 8.360 nan 0.000 0.459 244 I N 0.402 121.086 120.570 0.190 0.000 2.226 244 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 244 I C 2.371 178.736 176.117 0.414 0.000 1.100 244 I CA 1.048 62.556 61.300 0.348 0.000 1.374 244 I CB -0.422 37.815 38.000 0.394 0.000 1.057 244 I HN 0.172 nan 8.210 nan 0.000 0.413 245 A N 0.764 123.820 122.820 0.394 0.000 1.933 245 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 245 A C 2.410 180.031 177.584 0.062 0.000 1.175 245 A CA 1.943 54.096 52.037 0.195 0.000 0.628 245 A CB -0.533 18.505 19.000 0.064 0.000 0.814 245 A HN 0.370 nan 8.150 nan 0.000 0.444 246 K N -0.086 120.345 120.400 0.052 0.000 2.002 246 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 246 K C 2.015 178.591 176.600 -0.041 0.000 1.048 246 K CA 1.774 58.058 56.287 -0.004 0.000 0.930 246 K CB -0.202 32.291 32.500 -0.012 0.000 0.714 246 K HN 0.438 nan 8.250 nan 0.000 0.438 247 K N -0.280 120.053 120.400 -0.111 0.000 2.097 247 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 247 K C 2.080 178.620 176.600 -0.100 0.000 1.049 247 K CA 1.847 57.952 56.287 -0.304 0.000 0.933 247 K CB -0.082 31.876 32.500 -0.904 0.000 0.717 247 K HN 0.199 nan 8.250 nan 0.000 0.442 248 T N 1.146 115.804 114.554 0.173 0.000 2.777 248 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 248 T C 1.811 176.600 174.700 0.148 0.000 1.040 248 T CA 0.954 63.278 62.100 0.374 0.000 1.141 248 T CB -0.086 69.043 68.868 0.436 0.000 0.868 248 T HN 0.196 nan 8.240 nan 0.000 0.444 249 Q N 1.178 121.004 119.800 0.044 0.000 2.124 249 Q HA -0.028 4.311 4.340 -0.002 0.000 0.202 249 Q C 2.277 178.286 176.000 0.016 0.000 0.977 249 Q CA 1.653 57.454 55.803 -0.003 0.000 0.850 249 Q CB -0.408 28.309 28.738 -0.034 0.000 0.901 249 Q HN 0.540 nan 8.270 nan 0.000 0.429 250 A N 0.273 123.101 122.820 0.013 0.000 2.206 250 A HA 0.126 4.445 4.320 -0.002 0.000 0.211 250 A C 1.079 178.683 177.584 0.033 0.000 1.158 250 A CA -0.167 51.874 52.037 0.007 0.000 0.761 250 A CB -0.296 18.689 19.000 -0.025 0.000 0.801 250 A HN 0.330 nan 8.150 nan 0.000 0.473 251 L N 0.463 121.734 121.223 0.080 0.000 2.499 251 L HA 0.094 4.433 4.340 -0.002 0.000 0.281 251 L C -1.982 174.929 176.870 0.069 0.000 1.234 251 L CA -1.491 53.415 54.840 0.111 0.000 0.839 251 L CB -0.177 41.998 42.059 0.194 0.000 1.104 251 L HN 0.089 nan 8.230 nan 0.000 0.500 252 P HA 0.003 nan 4.420 nan 0.000 0.261 252 P C -1.030 176.279 177.300 0.015 0.000 1.173 252 P CA 0.433 63.549 63.100 0.027 0.000 0.760 252 P CB 0.378 32.089 31.700 0.017 0.000 0.783 253 K N 2.836 123.240 120.400 0.007 0.000 2.378 253 K HA 0.367 4.686 4.320 -0.002 0.000 0.252 253 K C 0.691 177.287 176.600 -0.007 0.000 0.931 253 K CA -0.707 55.583 56.287 0.005 0.000 0.794 253 K CB 1.198 33.713 32.500 0.026 0.000 1.181 253 K HN 0.148 nan 8.250 nan 0.000 0.425 254 M N 2.996 122.583 119.600 -0.022 0.000 2.081 254 M HA 0.010 4.489 4.480 -0.002 0.000 0.261 254 M C 0.227 176.550 176.300 0.039 0.000 1.075 254 M CA 1.646 56.941 55.300 -0.009 0.000 1.133 254 M CB -0.277 32.300 32.600 -0.039 0.000 1.330 254 M HN 0.659 nan 8.290 nan 0.000 0.414 255 N N 0.587 119.327 118.700 0.067 0.000 2.402 255 N HA 0.048 4.787 4.740 -0.002 0.000 0.259 255 N C 0.402 175.936 175.510 0.040 0.000 1.167 255 N CA 0.294 53.379 53.050 0.059 0.000 0.949 255 N CB 0.498 39.030 38.487 0.075 0.000 1.212 255 N HN 0.455 nan 8.380 nan 0.000 0.493 256 S N 3.155 118.872 115.700 0.028 0.000 2.507 256 S HA -0.076 4.393 4.470 -0.002 0.000 0.235 256 S C 1.289 175.900 174.600 0.018 0.000 0.988 256 S CA 0.590 58.802 58.200 0.021 0.000 0.944 256 S CB 0.044 63.253 63.200 0.016 0.000 0.762 256 S HN 0.586 nan 8.310 nan 0.000 0.526 257 K N 0.712 121.124 120.400 0.019 0.000 2.432 257 K HA 0.145 4.464 4.320 -0.002 0.000 0.196 257 K C 0.260 176.871 176.600 0.018 0.000 1.038 257 K CA 0.496 56.792 56.287 0.015 0.000 0.986 257 K CB 0.117 32.624 32.500 0.012 0.000 0.782 257 K HN 0.358 nan 8.250 nan 0.000 0.485 258 R N 1.017 121.532 120.500 0.025 0.000 2.538 258 R HA 0.196 4.535 4.340 -0.002 0.000 0.292 258 R C -0.826 175.489 176.300 0.026 0.000 1.008 258 R CA -0.681 55.435 56.100 0.027 0.000 0.896 258 R CB 1.729 32.051 30.300 0.037 0.000 1.187 258 R HN -0.045 nan 8.270 nan 0.000 0.440 259 Q N 2.301 122.112 119.800 0.018 0.000 2.299 259 Q HA 0.211 4.550 4.340 -0.002 0.000 0.246 259 Q C 0.051 176.056 176.000 0.007 0.000 0.935 259 Q CA -0.267 55.543 55.803 0.012 0.000 0.887 259 Q CB 1.547 30.289 28.738 0.007 0.000 1.223 259 Q HN 0.374 nan 8.270 nan 0.000 0.439 260 R N 1.547 122.048 120.500 0.002 0.000 2.594 260 R HA 0.354 4.693 4.340 -0.002 0.000 0.272 260 R C -0.516 175.755 176.300 -0.049 0.000 1.074 260 R CA -0.060 56.029 56.100 -0.018 0.000 1.105 260 R CB 0.413 30.705 30.300 -0.013 0.000 1.008 260 R HN 0.545 nan 8.270 nan 0.000 0.472 261 I N 3.872 124.387 120.570 -0.093 0.000 2.436 261 I HA 0.273 4.442 4.170 -0.002 0.000 0.289 261 I C -0.864 175.105 176.117 -0.247 0.000 1.010 261 I CA -0.975 60.248 61.300 -0.129 0.000 1.098 261 I CB 2.190 40.133 38.000 -0.095 0.000 1.266 261 I HN 0.282 nan 8.210 nan 0.000 0.434 262 V N 7.348 127.094 119.914 -0.280 0.000 2.495 262 V HA 0.509 4.628 4.120 -0.002 0.000 0.298 262 V C -0.224 175.566 176.094 -0.506 0.000 1.031 262 V CA -0.465 61.553 62.300 -0.469 0.000 0.871 262 V CB 2.022 33.528 31.823 -0.527 0.000 0.988 262 V HN 0.475 nan 8.190 nan 0.000 0.432 263 I N 5.198 125.434 120.570 -0.556 0.000 2.439 263 I HA 0.471 4.640 4.170 -0.002 0.000 0.283 263 I C -1.061 174.963 176.117 -0.156 0.000 1.023 263 I CA -0.040 61.083 61.300 -0.296 0.000 1.100 263 I CB 1.395 39.301 38.000 -0.156 0.000 1.238 263 I HN 0.457 nan 8.210 nan 0.000 0.445 264 F N 4.321 124.263 119.950 -0.014 0.000 2.427 264 F HA 0.352 4.878 4.527 -0.002 0.000 0.348 264 F C 0.898 176.659 175.800 -0.066 0.000 1.125 264 F CA -0.980 57.000 58.000 -0.033 0.000 0.989 264 F CB 2.046 41.043 39.000 -0.006 0.000 1.165 264 F HN 0.366 nan 8.300 nan 0.000 0.442 265 T N -0.071 114.512 114.554 0.048 0.000 2.882 265 T HA 0.279 4.628 4.350 -0.002 0.000 0.287 265 T C -0.080 174.608 174.700 -0.021 0.000 1.014 265 T CA -0.642 61.402 62.100 -0.093 0.000 1.049 265 T CB 1.622 70.312 68.868 -0.297 0.000 1.001 265 T HN 0.703 nan 8.240 nan 0.000 0.525 266 Q N 0.851 120.639 119.800 -0.021 0.000 2.144 266 Q HA 0.376 4.715 4.340 -0.002 0.000 0.305 266 Q C 1.117 177.104 176.000 -0.022 0.000 0.876 266 Q CA -0.330 55.467 55.803 -0.009 0.000 1.130 266 Q CB 0.627 29.378 28.738 0.021 0.000 1.267 266 Q HN 1.204 nan 8.270 nan 0.000 0.433 267 G N 2.982 111.758 108.800 -0.041 0.000 2.565 267 G HA2 -0.459 3.500 3.960 -0.002 0.000 0.295 267 G HA3 -0.459 3.500 3.960 -0.002 0.000 0.295 267 G C 0.693 175.569 174.900 -0.040 0.000 1.165 267 G CA 0.619 45.697 45.100 -0.037 0.000 0.977 267 G HN 0.536 nan 8.290 nan 0.000 0.546 268 R N 1.181 121.664 120.500 -0.029 0.000 2.275 268 R HA 0.201 4.540 4.340 -0.002 0.000 0.199 268 R C 0.258 176.544 176.300 -0.023 0.000 0.989 268 R CA 1.065 57.146 56.100 -0.032 0.000 1.016 268 R CB -0.147 30.140 30.300 -0.021 0.000 0.918 268 R HN 0.511 nan 8.270 nan 0.000 0.473 269 D N 1.579 121.973 120.400 -0.010 0.000 2.387 269 D HA 0.074 4.713 4.640 -0.002 0.000 0.251 269 D C -0.589 175.727 176.300 0.028 0.000 1.141 269 D CA -0.264 53.742 54.000 0.010 0.000 0.987 269 D CB 0.709 41.519 40.800 0.016 0.000 1.116 269 D HN 0.035 nan 8.370 nan 0.000 0.491 270 D N 0.432 120.866 120.400 0.058 0.000 2.525 270 D HA 0.013 4.652 4.640 -0.002 0.000 0.235 270 D C -0.115 176.274 176.300 0.149 0.000 1.137 270 D CA 0.672 54.740 54.000 0.113 0.000 0.868 270 D CB 0.253 41.120 40.800 0.112 0.000 1.180 270 D HN 0.005 nan 8.370 nan 0.000 0.465 271 T N 3.117 117.818 114.554 0.245 0.000 2.814 271 T HA 0.232 4.581 4.350 -0.002 0.000 0.297 271 T C 0.484 175.353 174.700 0.282 0.000 0.956 271 T CA -0.477 61.763 62.100 0.232 0.000 1.123 271 T CB 0.431 69.478 68.868 0.299 0.000 0.902 271 T HN 0.108 nan 8.240 nan 0.000 0.528 272 I N 4.036 124.732 120.570 0.210 0.000 2.359 272 I HA 0.411 4.580 4.170 -0.002 0.000 0.294 272 I C 0.062 176.263 176.117 0.141 0.000 0.987 272 I CA -0.651 60.768 61.300 0.198 0.000 1.225 272 I CB 1.228 39.340 38.000 0.187 0.000 1.366 272 I HN 0.634 nan 8.210 nan 0.000 0.466 273 M N 5.928 125.634 119.600 0.177 0.000 2.190 273 M HA 0.694 5.173 4.480 -0.002 0.000 0.312 273 M C -1.196 175.135 176.300 0.053 0.000 0.990 273 M CA -0.486 54.875 55.300 0.103 0.000 0.927 273 M CB 1.832 34.564 32.600 0.221 0.000 1.571 273 M HN 0.679 nan 8.290 nan 0.000 0.427 274 A N 3.428 126.220 122.820 -0.046 0.000 2.288 274 A HA 0.814 5.133 4.320 -0.002 0.000 0.320 274 A C -0.196 177.365 177.584 -0.039 0.000 1.217 274 A CA -0.423 51.590 52.037 -0.039 0.000 0.840 274 A CB 0.868 19.822 19.000 -0.077 0.000 1.179 274 A HN 0.855 nan 8.150 nan 0.000 0.504 275 T N -1.395 113.155 114.554 -0.006 0.000 2.807 275 T HA 0.426 4.775 4.350 -0.002 0.000 0.277 275 T C 0.941 175.639 174.700 -0.005 0.000 1.006 275 T CA 0.118 62.215 62.100 -0.004 0.000 1.006 275 T CB 1.037 69.916 68.868 0.019 0.000 1.274 275 T HN 0.642 nan 8.240 nan 0.000 0.569 276 E N 0.285 120.484 120.200 -0.001 0.000 2.118 276 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 276 E C 1.860 178.461 176.600 0.000 0.000 0.992 276 E CA 1.917 58.316 56.400 -0.001 0.000 0.804 276 E CB -0.218 29.483 29.700 0.002 0.000 0.741 276 E HN 0.704 nan 8.360 nan 0.000 0.458 277 S N -0.610 115.093 115.700 0.005 0.000 2.470 277 S HA -0.001 4.468 4.470 -0.002 0.000 0.222 277 S C 0.654 175.257 174.600 0.006 0.000 1.024 277 S CA 0.282 58.485 58.200 0.005 0.000 0.931 277 S CB 0.052 63.256 63.200 0.007 0.000 0.791 277 S HN 0.482 nan 8.310 nan 0.000 0.513 278 E N -0.734 119.472 120.200 0.010 0.000 2.442 278 E HA 0.578 4.927 4.350 -0.002 0.000 0.278 278 E C -1.988 174.623 176.600 0.019 0.000 1.082 278 E CA -1.203 55.204 56.400 0.012 0.000 0.861 278 E CB 1.367 31.074 29.700 0.012 0.000 1.462 278 E HN -0.047 nan 8.360 nan 0.000 0.458 279 V N 1.235 121.162 119.914 0.021 0.000 2.444 279 V HA 0.541 4.660 4.120 -0.002 0.000 0.294 279 V C -0.262 175.853 176.094 0.035 0.000 1.022 279 V CA -0.056 62.265 62.300 0.034 0.000 0.850 279 V CB 1.310 33.153 31.823 0.034 0.000 0.992 279 V HN 0.845 nan 8.190 nan 0.000 0.426 280 T N 1.840 116.430 114.554 0.060 0.000 2.924 280 T HA 0.917 5.266 4.350 -0.002 0.000 0.291 280 T C -0.379 174.344 174.700 0.039 0.000 1.045 280 T CA -0.652 61.453 62.100 0.008 0.000 1.015 280 T CB 2.243 71.087 68.868 -0.039 0.000 1.103 280 T HN 0.991 nan 8.240 nan 0.000 0.496 281 A N 1.279 124.046 122.820 -0.088 0.000 2.350 281 A HA 0.796 5.115 4.320 -0.002 0.000 0.324 281 A C -1.331 176.149 177.584 -0.174 0.000 1.118 281 A CA -0.861 51.177 52.037 0.001 0.000 0.783 281 A CB 0.634 19.645 19.000 0.018 0.000 1.236 281 A HN 0.718 nan 8.150 nan 0.000 0.457 282 F N 1.541 121.571 119.950 0.135 0.000 2.460 282 F HA 0.572 5.098 4.527 -0.002 0.000 0.341 282 F C 0.814 176.750 175.800 0.227 0.000 1.130 282 F CA -0.437 57.677 58.000 0.190 0.000 0.962 282 F CB 1.810 40.950 39.000 0.234 0.000 1.171 282 F HN 0.750 nan 8.300 nan 0.000 0.436 283 A N 2.560 125.543 122.820 0.271 0.000 2.498 283 A HA 0.452 4.771 4.320 -0.002 0.000 0.239 283 A C -0.243 177.416 177.584 0.124 0.000 1.068 283 A CA -0.346 51.792 52.037 0.167 0.000 0.766 283 A CB 0.220 19.279 19.000 0.099 0.000 1.003 283 A HN 0.547 nan 8.150 nan 0.000 0.497 284 V N 4.744 124.635 119.914 -0.038 0.000 2.353 284 V HA 0.067 4.186 4.120 -0.002 0.000 0.264 284 V C 1.129 177.180 176.094 -0.072 0.000 1.049 284 V CA 0.114 62.271 62.300 -0.240 0.000 0.896 284 V CB 0.451 32.131 31.823 -0.238 0.000 1.025 284 V HN 0.840 nan 8.190 nan 0.000 0.475 285 L N 2.290 123.502 121.223 -0.017 0.000 2.395 285 L HA 0.087 4.426 4.340 -0.002 0.000 0.218 285 L C 1.102 177.986 176.870 0.023 0.000 1.130 285 L CA 0.557 55.416 54.840 0.032 0.000 0.826 285 L CB -0.048 42.058 42.059 0.079 0.000 0.941 285 L HN 0.639 nan 8.230 nan 0.000 0.451 286 D N 0.297 120.702 120.400 0.007 0.000 2.483 286 D HA 0.005 4.644 4.640 -0.002 0.000 0.220 286 D C 0.924 177.220 176.300 -0.006 0.000 1.173 286 D CA 0.047 54.054 54.000 0.012 0.000 0.964 286 D CB 0.632 41.442 40.800 0.017 0.000 1.046 286 D HN -0.003 nan 8.370 nan 0.000 0.517 287 Q N 1.556 121.357 119.800 0.001 0.000 2.360 287 Q HA 0.057 4.396 4.340 -0.002 0.000 0.202 287 Q C -0.552 175.446 176.000 -0.002 0.000 0.915 287 Q CA 0.145 55.946 55.803 -0.004 0.000 0.943 287 Q CB 0.199 28.937 28.738 0.000 0.000 1.064 287 Q HN 0.591 nan 8.270 nan 0.000 0.511 288 D N 1.451 121.852 120.400 0.001 0.000 2.363 288 D HA -0.009 4.630 4.640 -0.002 0.000 0.263 288 D C 0.976 177.273 176.300 -0.005 0.000 1.258 288 D CA 0.132 54.132 54.000 0.000 0.000 0.907 288 D CB 0.708 41.510 40.800 0.004 0.000 1.107 288 D HN -0.160 nan 8.370 nan 0.000 0.495 289 Q N 2.166 121.962 119.800 -0.007 0.000 2.398 289 Q HA -0.026 4.313 4.340 -0.002 0.000 0.204 289 Q C 1.317 177.310 176.000 -0.012 0.000 0.932 289 Q CA 0.457 56.253 55.803 -0.010 0.000 0.916 289 Q CB 0.089 28.821 28.738 -0.010 0.000 1.024 289 Q HN 0.485 nan 8.270 nan 0.000 0.504 290 K N 1.232 121.626 120.400 -0.009 0.000 2.059 290 K HA -0.183 4.136 4.320 -0.002 0.000 0.212 290 K C 1.304 177.896 176.600 -0.014 0.000 1.050 290 K CA 1.454 57.736 56.287 -0.010 0.000 0.927 290 K CB 0.039 32.535 32.500 -0.006 0.000 0.714 290 K HN 0.281 nan 8.250 nan 0.000 0.447 291 E N 0.459 120.650 120.200 -0.015 0.000 2.444 291 E HA 0.103 4.452 4.350 -0.002 0.000 0.191 291 E C -0.192 176.391 176.600 -0.028 0.000 1.041 291 E CA -0.262 56.126 56.400 -0.020 0.000 0.883 291 E CB 0.179 29.869 29.700 -0.017 0.000 1.024 291 E HN 0.262 nan 8.360 nan 0.000 0.470 292 I N 1.741 122.295 120.570 -0.027 0.000 2.683 292 I HA -0.104 4.065 4.170 -0.002 0.000 0.286 292 I C 1.017 177.110 176.117 -0.040 0.000 1.175 292 I CA 0.204 61.484 61.300 -0.033 0.000 1.429 292 I CB 0.550 38.533 38.000 -0.028 0.000 1.371 292 I HN 0.129 nan 8.210 nan 0.000 0.569 293 I N 3.267 123.806 120.570 -0.050 0.000 3.873 293 I HA 0.139 4.308 4.170 -0.002 0.000 0.284 293 I C 0.376 176.453 176.117 -0.068 0.000 1.186 293 I CA 0.858 62.121 61.300 -0.062 0.000 1.362 293 I CB -0.144 37.810 38.000 -0.076 0.000 1.432 293 I HN 0.506 nan 8.210 nan 0.000 0.454 294 D N 1.055 121.413 120.400 -0.069 0.000 2.346 294 D HA 0.164 4.803 4.640 -0.002 0.000 0.255 294 D C 1.010 177.281 176.300 -0.048 0.000 1.276 294 D CA 0.094 54.053 54.000 -0.068 0.000 0.941 294 D CB 1.088 41.830 40.800 -0.095 0.000 1.199 294 D HN 0.154 nan 8.370 nan 0.000 0.537 295 T N 0.596 115.129 114.554 -0.035 0.000 2.951 295 T HA -0.077 4.272 4.350 -0.002 0.000 0.268 295 T C 1.412 176.104 174.700 -0.012 0.000 1.073 295 T CA 0.586 62.672 62.100 -0.023 0.000 1.134 295 T CB 0.057 68.913 68.868 -0.020 0.000 0.884 295 T HN 0.173 nan 8.240 nan 0.000 0.479 296 N N 2.017 120.712 118.700 -0.008 0.000 2.106 296 N HA -0.009 4.730 4.740 -0.002 0.000 0.188 296 N C 2.301 177.818 175.510 0.011 0.000 1.029 296 N CA 1.550 54.609 53.050 0.014 0.000 0.848 296 N CB -0.943 37.559 38.487 0.026 0.000 1.007 296 N HN 0.605 nan 8.380 nan 0.000 0.423 297 G N 0.768 109.559 108.800 -0.016 0.000 2.432 297 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.219 297 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.219 297 G C 1.662 176.553 174.900 -0.015 0.000 1.135 297 G CA 1.003 46.087 45.100 -0.027 0.000 0.767 297 G HN 0.424 nan 8.290 nan 0.000 0.550 298 A N 0.905 123.719 122.820 -0.011 0.000 1.933 298 A HA 0.135 4.454 4.320 -0.002 0.000 0.218 298 A C 2.673 180.287 177.584 0.050 0.000 1.175 298 A CA 2.066 54.111 52.037 0.012 0.000 0.628 298 A CB -0.936 18.067 19.000 0.005 0.000 0.814 298 A HN 0.487 nan 8.150 nan 0.000 0.444 299 G N -0.256 108.564 108.800 0.033 0.000 2.402 299 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 299 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 299 G C 1.110 176.036 174.900 0.044 0.000 1.162 299 G CA 1.146 46.271 45.100 0.042 0.000 0.777 299 G HN 0.468 nan 8.290 nan 0.000 0.539 300 D N 1.135 121.548 120.400 0.022 0.000 2.144 300 D HA -0.025 4.614 4.640 -0.002 0.000 0.200 300 D C 2.783 179.050 176.300 -0.054 0.000 0.978 300 D CA 1.189 55.182 54.000 -0.010 0.000 0.833 300 D CB -0.420 40.387 40.800 0.012 0.000 0.961 300 D HN 0.314 nan 8.370 nan 0.000 0.470 301 A N 0.369 123.179 122.820 -0.016 0.000 1.969 301 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 301 A C 2.048 179.610 177.584 -0.036 0.000 1.169 301 A CA 0.732 52.754 52.037 -0.026 0.000 0.635 301 A CB -0.910 18.088 19.000 -0.004 0.000 0.810 301 A HN 0.241 nan 8.150 nan 0.000 0.445 302 F N 0.752 120.639 119.950 -0.105 0.000 2.102 302 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 302 F C 2.163 177.834 175.800 -0.215 0.000 1.105 302 F CA 2.089 60.031 58.000 -0.097 0.000 1.239 302 F CB -0.268 38.699 39.000 -0.055 0.000 0.991 302 F HN 0.029 nan 8.300 nan 0.000 0.474 303 V N 0.515 120.237 119.914 -0.320 0.000 2.343 303 V HA -0.223 3.895 4.120 -0.002 0.000 0.247 303 V C 2.770 178.514 176.094 -0.584 0.000 1.051 303 V CA 1.902 63.745 62.300 -0.763 0.000 1.036 303 V CB -1.654 29.564 31.823 -1.009 0.000 0.654 303 V HN 0.563 nan 8.190 nan 0.000 0.451 304 G N 0.079 108.647 108.800 -0.386 0.000 2.440 304 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 304 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 304 G C 1.620 176.375 174.900 -0.243 0.000 1.154 304 G CA 0.993 45.930 45.100 -0.272 0.000 0.767 304 G HN 0.582 nan 8.290 nan 0.000 0.552 305 G N 0.225 108.864 108.800 -0.268 0.000 2.404 305 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.215 305 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.215 305 G C 1.619 176.316 174.900 -0.339 0.000 1.174 305 G CA 0.801 45.718 45.100 -0.304 0.000 0.780 305 G HN 0.367 nan 8.290 nan 0.000 0.537 306 F N 1.144 120.752 119.950 -0.570 0.000 2.069 306 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 306 F C 2.552 178.180 175.800 -0.287 0.000 1.113 306 F CA 1.330 59.047 58.000 -0.470 0.000 1.214 306 F CB -0.100 38.579 39.000 -0.535 0.000 0.978 306 F HN 0.028 nan 8.300 nan 0.000 0.474 307 L N -0.012 121.226 121.223 0.025 0.000 2.127 307 L HA -0.255 4.084 4.340 -0.002 0.000 0.211 307 L C 2.699 179.515 176.870 -0.089 0.000 1.089 307 L CA 1.471 56.306 54.840 -0.007 0.000 0.757 307 L CB -1.070 40.921 42.059 -0.114 0.000 0.899 307 L HN 0.329 nan 8.230 nan 0.000 0.434 308 S N -0.968 114.641 115.700 -0.151 0.000 2.419 308 S HA -0.189 4.280 4.470 -0.002 0.000 0.233 308 S C 1.875 176.380 174.600 -0.158 0.000 1.016 308 S CA 0.806 58.914 58.200 -0.152 0.000 0.974 308 S CB -0.149 62.936 63.200 -0.192 0.000 0.786 308 S HN 0.427 nan 8.310 nan 0.000 0.492 309 Q N 0.212 119.885 119.800 -0.212 0.000 2.339 309 Q HA 0.321 4.660 4.340 -0.002 0.000 0.205 309 Q C 2.062 177.950 176.000 -0.186 0.000 0.925 309 Q CA 0.313 55.992 55.803 -0.205 0.000 0.898 309 Q CB -0.706 27.872 28.738 -0.267 0.000 1.013 309 Q HN 0.494 nan 8.270 nan 0.000 0.504 310 L N 1.180 122.291 121.223 -0.187 0.000 2.083 310 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 310 L C 2.153 178.991 176.870 -0.055 0.000 1.083 310 L CA 1.348 56.125 54.840 -0.106 0.000 0.752 310 L CB -0.522 41.539 42.059 0.005 0.000 0.899 310 L HN 0.149 nan 8.230 nan 0.000 0.433 311 V N -4.965 114.920 119.914 -0.048 0.000 3.217 311 V HA -0.005 4.114 4.120 -0.002 0.000 0.264 311 V C 1.804 177.874 176.094 -0.040 0.000 1.135 311 V CA 1.432 63.713 62.300 -0.031 0.000 1.142 311 V CB -0.687 31.124 31.823 -0.020 0.000 0.754 311 V HN 0.396 nan 8.190 nan 0.000 0.484 312 S N 0.086 115.750 115.700 -0.059 0.000 2.575 312 S HA 0.129 4.598 4.470 -0.002 0.000 0.215 312 S C 0.674 175.241 174.600 -0.055 0.000 0.966 312 S CA 0.613 58.779 58.200 -0.056 0.000 0.911 312 S CB -0.481 62.681 63.200 -0.065 0.000 0.780 312 S HN 0.790 nan 8.310 nan 0.000 0.514 313 D N 1.603 121.969 120.400 -0.057 0.000 2.716 313 D HA -0.119 4.520 4.640 -0.002 0.000 0.239 313 D C -0.567 175.695 176.300 -0.064 0.000 1.125 313 D CA 0.595 54.563 54.000 -0.053 0.000 0.681 313 D CB -0.828 39.949 40.800 -0.038 0.000 1.070 313 D HN 0.145 nan 8.370 nan 0.000 0.432 314 K N 0.371 120.718 120.400 -0.090 0.000 2.139 314 K HA 0.638 4.957 4.320 -0.002 0.000 0.243 314 K C -2.079 174.456 176.600 -0.109 0.000 0.983 314 K CA -1.592 54.638 56.287 -0.095 0.000 0.890 314 K CB 0.225 32.661 32.500 -0.107 0.000 1.090 314 K HN 0.058 nan 8.250 nan 0.000 0.445 315 P HA 0.131 nan 4.420 nan 0.000 0.270 315 P C 0.914 178.135 177.300 -0.130 0.000 1.223 315 P CA -0.158 62.897 63.100 -0.075 0.000 0.785 315 P CB 0.493 32.169 31.700 -0.041 0.000 0.923 316 L N 0.506 121.667 121.223 -0.104 0.000 2.127 316 L HA -0.207 4.132 4.340 -0.002 0.000 0.211 316 L C 2.380 179.130 176.870 -0.199 0.000 1.089 316 L CA 2.127 56.871 54.840 -0.161 0.000 0.757 316 L CB -1.325 40.719 42.059 -0.025 0.000 0.899 316 L HN 0.559 nan 8.230 nan 0.000 0.434 317 T N -2.911 111.604 114.554 -0.066 0.000 2.720 317 T HA -0.272 4.077 4.350 -0.002 0.000 0.268 317 T C 1.696 176.342 174.700 -0.090 0.000 1.037 317 T CA 1.599 63.696 62.100 -0.006 0.000 1.144 317 T CB -0.273 68.670 68.868 0.125 0.000 0.864 317 T HN 0.222 nan 8.240 nan 0.000 0.444 318 E N 0.329 120.468 120.200 -0.103 0.000 2.107 318 E HA 0.001 4.350 4.350 -0.002 0.000 0.191 318 E C 2.186 178.670 176.600 -0.192 0.000 0.982 318 E CA 0.859 57.214 56.400 -0.076 0.000 0.809 318 E CB -0.831 28.835 29.700 -0.056 0.000 0.756 318 E HN 0.656 nan 8.360 nan 0.000 0.459 319 C N 0.014 119.059 119.300 -0.425 0.000 2.429 319 C HA -0.038 4.421 4.460 -0.002 0.000 0.277 319 C C 2.532 177.125 174.990 -0.660 0.000 1.262 319 C CA 0.542 59.075 59.018 -0.808 0.000 1.733 319 C CB -0.930 25.844 27.740 -1.609 0.000 2.010 319 C HN 0.466 nan 8.230 nan 0.000 0.483 320 I N 0.407 120.692 120.570 -0.475 0.000 2.252 320 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 320 I C 2.856 178.779 176.117 -0.323 0.000 1.102 320 I CA 1.366 62.441 61.300 -0.375 0.000 1.385 320 I CB -0.561 37.030 38.000 -0.681 0.000 1.064 320 I HN 0.315 nan 8.210 nan 0.000 0.414 321 R N 1.249 121.664 120.500 -0.142 0.000 2.081 321 R HA -0.181 4.158 4.340 -0.002 0.000 0.235 321 R C 2.358 178.723 176.300 0.108 0.000 1.131 321 R CA 1.617 57.774 56.100 0.095 0.000 0.960 321 R CB -0.228 30.198 30.300 0.209 0.000 0.856 321 R HN 0.354 nan 8.270 nan 0.000 0.436 322 A N 0.085 122.822 122.820 -0.139 0.000 1.933 322 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 322 A C 2.305 179.687 177.584 -0.338 0.000 1.175 322 A CA 1.618 53.310 52.037 -0.576 0.000 0.628 322 A CB -1.065 17.482 19.000 -0.755 0.000 0.814 322 A HN 0.581 nan 8.150 nan 0.000 0.444 323 G N -1.218 107.346 108.800 -0.393 0.000 2.404 323 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.215 323 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.215 323 G C 1.422 176.347 174.900 0.041 0.000 1.174 323 G CA 1.119 45.877 45.100 -0.569 0.000 0.780 323 G HN 0.774 nan 8.290 nan 0.000 0.537 324 H N -1.846 117.332 119.070 0.181 0.000 2.387 324 H HA -0.097 4.458 4.556 -0.002 0.000 0.299 324 H C 2.218 177.654 175.328 0.180 0.000 1.090 324 H CA 1.169 57.378 56.048 0.268 0.000 1.332 324 H CB 0.002 29.921 29.762 0.263 0.000 1.386 324 H HN 0.437 nan 8.280 nan 0.000 0.516 325 Y N 1.232 121.636 120.300 0.174 0.000 2.133 325 Y HA -0.213 4.336 4.550 -0.002 0.000 0.287 325 Y C 2.570 178.530 175.900 0.101 0.000 1.134 325 Y CA 1.243 59.419 58.100 0.128 0.000 1.133 325 Y CB -0.529 37.990 38.460 0.098 0.000 0.987 325 Y HN 0.129 nan 8.280 nan 0.000 0.502 326 A N 0.632 123.440 122.820 -0.020 0.000 1.933 326 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 326 A C 2.397 179.957 177.584 -0.041 0.000 1.175 326 A CA 1.862 53.874 52.037 -0.041 0.000 0.628 326 A CB -1.507 17.505 19.000 0.019 0.000 0.814 326 A HN 0.641 nan 8.150 nan 0.000 0.444 327 A N 0.343 123.190 122.820 0.045 0.000 1.933 327 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 327 A C 2.502 180.089 177.584 0.005 0.000 1.175 327 A CA 2.274 54.355 52.037 0.074 0.000 0.628 327 A CB -0.956 18.169 19.000 0.207 0.000 0.814 327 A HN 1.044 nan 8.150 nan 0.000 0.444 328 S N -0.357 115.331 115.700 -0.020 0.000 2.423 328 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 328 S C 1.763 176.306 174.600 -0.096 0.000 1.014 328 S CA 1.305 59.475 58.200 -0.050 0.000 0.965 328 S CB -0.428 62.753 63.200 -0.031 0.000 0.785 328 S HN 0.340 nan 8.310 nan 0.000 0.495 329 I N 1.172 121.645 120.570 -0.163 0.000 2.235 329 I HA 0.065 4.234 4.170 -0.002 0.000 0.241 329 I C 2.292 178.351 176.117 -0.097 0.000 1.085 329 I CA 0.717 61.935 61.300 -0.136 0.000 1.378 329 I CB -1.233 36.673 38.000 -0.157 0.000 1.076 329 I HN 0.269 nan 8.210 nan 0.000 0.415 330 I N 0.876 121.392 120.570 -0.090 0.000 2.286 330 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 330 I C 2.515 178.584 176.117 -0.079 0.000 1.115 330 I CA 1.124 62.373 61.300 -0.085 0.000 1.392 330 I CB -0.501 37.462 38.000 -0.061 0.000 1.065 330 I HN 0.114 nan 8.210 nan 0.000 0.418 331 I N 0.334 120.869 120.570 -0.058 0.000 2.530 331 I HA -0.280 3.889 4.170 -0.002 0.000 0.257 331 I C 1.830 177.913 176.117 -0.058 0.000 1.179 331 I CA 1.332 62.602 61.300 -0.050 0.000 1.440 331 I CB -0.096 37.885 38.000 -0.032 0.000 1.087 331 I HN 0.182 nan 8.210 nan 0.000 0.440 332 R N 0.160 120.623 120.500 -0.061 0.000 2.388 332 R HA 0.253 4.592 4.340 -0.002 0.000 0.247 332 R C -0.083 176.173 176.300 -0.073 0.000 0.931 332 R CA -0.063 56.002 56.100 -0.057 0.000 1.082 332 R CB 0.334 30.609 30.300 -0.043 0.000 1.135 332 R HN 0.280 nan 8.270 nan 0.000 0.525 333 R N -0.589 119.852 120.500 -0.099 0.000 2.869 333 R HA 0.324 4.663 4.340 -0.002 0.000 0.263 333 R C -0.544 175.655 176.300 -0.169 0.000 1.066 333 R CA -0.754 55.269 56.100 -0.127 0.000 0.960 333 R CB 1.603 31.814 30.300 -0.149 0.000 1.221 333 R HN -0.036 nan 8.270 nan 0.000 0.474 334 T N -2.416 112.006 114.554 -0.219 0.000 2.895 334 T HA 0.504 4.853 4.350 -0.002 0.000 0.283 334 T C 0.854 175.232 174.700 -0.537 0.000 1.014 334 T CA 0.068 61.962 62.100 -0.343 0.000 1.037 334 T CB 1.609 70.277 68.868 -0.334 0.000 1.006 334 T HN 0.837 nan 8.240 nan 0.000 0.468 335 G N 0.547 108.963 108.800 -0.639 0.000 2.176 335 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.252 335 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.252 335 G C 0.694 175.397 174.900 -0.328 0.000 1.024 335 G CA -0.192 44.553 45.100 -0.591 0.000 0.755 335 G HN 1.803 nan 8.290 nan 0.000 0.507 336 C N -0.178 118.965 119.300 -0.262 0.000 4.235 336 C HA -0.130 4.329 4.460 -0.002 0.000 0.301 336 C C 1.678 176.481 174.990 -0.311 0.000 1.409 336 C CA 1.855 60.757 59.018 -0.193 0.000 2.024 336 C CB -2.558 25.111 27.740 -0.119 0.000 1.286 336 C HN 1.770 nan 8.230 nan 0.000 0.746 337 T N -0.761 113.545 114.554 -0.414 0.000 2.881 337 T HA 0.859 5.208 4.350 -0.002 0.000 0.278 337 T C -0.535 173.769 174.700 -0.660 0.000 0.982 337 T CA -0.170 61.500 62.100 -0.717 0.000 0.989 337 T CB 1.997 70.565 68.868 -0.499 0.000 1.058 337 T HN 1.034 nan 8.240 nan 0.000 0.529 338 F N -2.428 117.243 119.950 -0.466 0.000 2.713 338 F HA 0.738 5.265 4.527 -0.002 0.000 0.311 338 F C -2.939 172.640 175.800 -0.368 0.000 1.141 338 F CA -2.644 54.990 58.000 -0.610 0.000 0.939 338 F CB -0.395 37.753 39.000 -1.420 0.000 1.325 338 F HN 0.497 nan 8.300 nan 0.000 0.453 339 P HA 0.100 nan 4.420 nan 0.000 0.271 339 P C 0.407 177.980 177.300 0.455 0.000 1.233 339 P CA -0.038 63.218 63.100 0.259 0.000 0.789 339 P CB 1.008 32.893 31.700 0.308 0.000 0.951 340 E N 0.355 120.757 120.200 0.337 0.000 2.147 340 E HA -0.162 4.187 4.350 -0.002 0.000 0.199 340 E C 0.208 177.118 176.600 0.516 0.000 1.005 340 E CA 1.605 58.228 56.400 0.372 0.000 0.810 340 E CB 0.108 29.943 29.700 0.225 0.000 0.736 340 E HN 0.508 nan 8.360 nan 0.000 0.460 341 K N 0.158 120.831 120.400 0.455 0.000 2.498 341 K HA 0.352 4.671 4.320 -0.002 0.000 0.254 341 K C -2.605 174.072 176.600 0.128 0.000 0.933 341 K CA -1.824 54.606 56.287 0.239 0.000 0.806 341 K CB 2.495 35.055 32.500 0.101 0.000 1.301 341 K HN -0.118 nan 8.250 nan 0.000 0.432 342 P HA 0.073 nan 4.420 nan 0.000 0.274 342 P C -0.906 176.311 177.300 -0.137 0.000 1.231 342 P CA -0.065 62.745 63.100 -0.483 0.000 0.790 342 P CB 0.701 31.731 31.700 -1.116 0.000 0.951 343 D N 1.711 122.125 120.400 0.022 0.000 2.736 343 D HA 0.305 4.944 4.640 -0.002 0.000 0.293 343 D C -1.689 174.445 176.300 -0.277 0.000 1.241 343 D CA -0.478 53.497 54.000 -0.042 0.000 0.965 343 D CB -1.034 39.828 40.800 0.103 0.000 0.992 343 D HN 0.114 nan 8.370 nan 0.000 0.510 344 F N 1.423 121.062 119.950 -0.517 0.000 2.562 344 F HA 0.568 5.094 4.527 -0.002 0.000 0.319 344 F C -0.297 175.296 175.800 -0.345 0.000 1.154 344 F CA -0.292 57.355 58.000 -0.589 0.000 0.931 344 F CB 0.757 39.276 39.000 -0.802 0.000 1.198 344 F HN 0.231 nan 8.300 nan 0.000 0.444 345 H N 0.000 118.700 119.070 -0.617 0.000 2.539 345 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 345 H CA 0.000 55.804 56.048 -0.406 0.000 1.023 345 H CB 0.000 29.604 29.762 -0.264 0.000 1.292 345 H HN 0.000 nan 8.280 nan 0.000 0.496