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 1y8q_1_C DATA FIRST_RESID 9 DATA SEQUENCE GGISEEEAAQ YDRQIRLWGL EAQKRLRASR VLLVGLKGLG AEIAKNLILA DATA SEQUENCE GVKGLTMLDH EQVTPEDPGA QFLIRTGSVG RNRAEASLER AQNLNPMVDV DATA SEQUENCE KVDTEDIEKK PESFFTQFDA VCLTCCSRDV IVKVDQICHK NSIKFFTGDV DATA SEQUENCE FGYHGYTFAN LGEHEFVEEX XXXXXXXXXX XXXXXXXXXX XXXXXTTMVK DATA SEQUENCE KKVVFCPVKE ALEVDWSSEK AKAALKRTTS DYFLLQVLLK FRTDKGRDPS DATA SEQUENCE SDTYEEDSEL LLQIRNDVLD SLGISPDLLP EDFVRYCFSE MAPVCAVVGG DATA SEQUENCE ILAQEIVKAL SQRDPPHNNF FFFDGMKGNG IVECLGP 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 9 G C 0.000 174.916 174.900 0.026 0.000 0.946 9 G CA 0.000 45.116 45.100 0.027 0.000 0.502 10 G N 0.676 109.494 108.800 0.029 0.000 2.921 10 G HA2 0.388 4.345 3.960 -0.006 0.000 0.213 10 G HA3 0.388 4.345 3.960 -0.006 0.000 0.213 10 G C 0.938 175.860 174.900 0.036 0.000 1.143 10 G CA 0.436 45.552 45.100 0.027 0.000 0.764 10 G HN 0.956 nan 8.290 nan 0.000 0.542 11 I N 0.202 120.803 120.570 0.050 0.000 2.713 11 I HA 0.605 4.771 4.170 -0.006 0.000 0.300 11 I C 0.645 176.795 176.117 0.056 0.000 1.009 11 I CA -0.891 60.450 61.300 0.069 0.000 1.305 11 I CB 1.417 39.484 38.000 0.112 0.000 1.430 11 I HN 0.022 nan 8.210 nan 0.000 0.546 12 S N 2.690 118.422 115.700 0.054 0.000 2.608 12 S HA 0.164 4.630 4.470 -0.006 0.000 0.261 12 S C 0.705 175.321 174.600 0.026 0.000 1.314 12 S CA -0.331 57.888 58.200 0.032 0.000 0.992 12 S CB 1.101 64.315 63.200 0.022 0.000 0.935 12 S HN 0.805 nan 8.310 nan 0.000 0.564 13 E N 0.447 120.653 120.200 0.011 0.000 2.106 13 E HA -0.182 4.164 4.350 -0.006 0.000 0.192 13 E C 1.968 178.560 176.600 -0.014 0.000 0.984 13 E CA 1.222 57.624 56.400 0.003 0.000 0.806 13 E CB -0.173 29.526 29.700 -0.002 0.000 0.750 13 E HN 0.902 nan 8.360 nan 0.000 0.458 14 E N 1.378 121.563 120.200 -0.024 0.000 2.085 14 E HA -0.241 4.106 4.350 -0.006 0.000 0.194 14 E C 1.804 178.346 176.600 -0.097 0.000 0.994 14 E CA 1.237 57.605 56.400 -0.054 0.000 0.801 14 E CB 0.111 29.782 29.700 -0.047 0.000 0.743 14 E HN 0.245 nan 8.360 nan 0.000 0.453 15 E N -0.092 120.069 120.200 -0.065 0.000 2.072 15 E HA -0.170 4.176 4.350 -0.006 0.000 0.191 15 E C 2.020 178.597 176.600 -0.039 0.000 0.985 15 E CA 0.847 57.190 56.400 -0.096 0.000 0.801 15 E CB -0.118 29.652 29.700 0.117 0.000 0.750 15 E HN 0.378 nan 8.360 nan 0.000 0.452 16 A N 1.224 124.067 122.820 0.038 0.000 1.969 16 A HA -0.053 4.264 4.320 -0.006 0.000 0.218 16 A C 2.301 179.890 177.584 0.009 0.000 1.169 16 A CA 1.485 53.562 52.037 0.066 0.000 0.635 16 A CB -0.381 18.648 19.000 0.049 0.000 0.810 16 A HN 0.284 nan 8.150 nan 0.000 0.445 17 A N 0.235 123.029 122.820 -0.044 0.000 1.930 17 A HA -0.125 4.192 4.320 -0.006 0.000 0.215 17 A C 2.172 179.697 177.584 -0.099 0.000 1.176 17 A CA 1.477 53.479 52.037 -0.060 0.000 0.632 17 A CB -0.501 18.463 19.000 -0.060 0.000 0.819 17 A HN 0.764 nan 8.150 nan 0.000 0.445 18 Q N -2.084 117.595 119.800 -0.201 0.000 2.269 18 Q HA -0.027 4.310 4.340 -0.006 0.000 0.201 18 Q C 1.189 177.058 176.000 -0.218 0.000 0.946 18 Q CA 1.195 56.837 55.803 -0.268 0.000 0.877 18 Q CB -0.436 28.050 28.738 -0.419 0.000 0.963 18 Q HN 0.767 nan 8.270 nan 0.000 0.472 19 Y N 1.243 121.533 120.300 -0.016 0.000 2.457 19 Y HA 0.046 4.591 4.550 -0.008 0.000 0.263 19 Y C 1.802 177.662 175.900 -0.067 0.000 1.164 19 Y CA -0.292 57.792 58.100 -0.026 0.000 1.274 19 Y CB 0.333 38.805 38.460 0.020 0.000 1.097 19 Y HN 0.261 nan 8.280 nan 0.000 0.523 20 D N 1.351 121.784 120.400 0.055 0.000 2.154 20 D HA -0.240 4.396 4.640 -0.006 0.000 0.190 20 D C 1.859 178.129 176.300 -0.050 0.000 1.003 20 D CA 1.514 55.514 54.000 0.001 0.000 0.849 20 D CB 0.273 41.062 40.800 -0.019 0.000 0.942 20 D HN 0.207 nan 8.370 nan 0.000 0.446 21 R N 0.205 120.666 120.500 -0.066 0.000 2.120 21 R HA -0.142 4.194 4.340 -0.006 0.000 0.234 21 R C 2.372 178.540 176.300 -0.220 0.000 1.123 21 R CA 1.308 57.339 56.100 -0.115 0.000 0.975 21 R CB -0.696 29.547 30.300 -0.095 0.000 0.866 21 R HN 0.664 nan 8.270 nan 0.000 0.446 22 Q N -0.524 119.100 119.800 -0.294 0.000 2.302 22 Q HA 0.098 4.434 4.340 -0.006 0.000 0.202 22 Q C 1.982 177.510 176.000 -0.787 0.000 0.936 22 Q CA 0.511 55.903 55.803 -0.684 0.000 0.886 22 Q CB -0.185 28.042 28.738 -0.853 0.000 0.986 22 Q HN 0.227 nan 8.270 nan 0.000 0.487 23 I N 1.245 121.606 120.570 -0.348 0.000 2.361 23 I HA -0.191 3.975 4.170 -0.006 0.000 0.251 23 I C 2.194 178.213 176.117 -0.164 0.000 1.133 23 I CA 1.033 62.226 61.300 -0.178 0.000 1.413 23 I CB -0.060 37.935 38.000 -0.007 0.000 1.073 23 I HN 0.154 nan 8.210 nan 0.000 0.424 24 R N -0.187 120.207 120.500 -0.176 0.000 2.316 24 R HA -0.070 4.267 4.340 -0.006 0.000 0.202 24 R C 1.822 178.037 176.300 -0.142 0.000 1.029 24 R CA 0.620 56.647 56.100 -0.120 0.000 1.018 24 R CB 0.040 30.281 30.300 -0.098 0.000 0.888 24 R HN 0.289 nan 8.270 nan 0.000 0.471 25 L N -0.825 120.239 121.223 -0.265 0.000 2.347 25 L HA 0.079 4.415 4.340 -0.006 0.000 0.196 25 L C 1.121 177.970 176.870 -0.035 0.000 1.072 25 L CA 0.946 55.660 54.840 -0.210 0.000 0.817 25 L CB -0.048 41.791 42.059 -0.367 0.000 1.029 25 L HN 0.210 nan 8.230 nan 0.000 0.478 26 W N -0.145 121.147 121.300 -0.013 0.000 3.008 26 W HA 0.727 5.380 4.660 -0.012 0.000 0.355 26 W C 0.610 177.123 176.519 -0.010 0.000 1.095 26 W CA -0.594 56.743 57.345 -0.013 0.000 1.738 26 W CB -1.200 28.244 29.460 -0.026 0.000 1.091 26 W HN 0.342 nan 8.180 nan 0.000 0.574 27 G N 1.161 110.110 108.800 0.248 0.000 2.758 27 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.686 27 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.686 27 G C 0.285 175.321 174.900 0.227 0.000 1.389 27 G CA -0.253 44.958 45.100 0.186 0.000 0.845 27 G HN 0.411 nan 8.290 nan 0.000 0.572 28 L N 0.123 121.423 121.223 0.129 0.000 2.042 28 L HA -0.094 4.242 4.340 -0.006 0.000 0.210 28 L C 2.924 179.846 176.870 0.087 0.000 1.076 28 L CA 2.345 57.250 54.840 0.107 0.000 0.749 28 L CB -0.264 41.837 42.059 0.069 0.000 0.893 28 L HN 0.780 nan 8.230 nan 0.000 0.432 29 E N -0.078 120.162 120.200 0.067 0.000 2.058 29 E HA -0.236 4.111 4.350 -0.006 0.000 0.194 29 E C 2.136 178.736 176.600 0.000 0.000 0.997 29 E CA 1.435 57.853 56.400 0.030 0.000 0.801 29 E CB -0.254 29.460 29.700 0.023 0.000 0.746 29 E HN 0.559 nan 8.360 nan 0.000 0.450 30 A N 1.018 123.842 122.820 0.006 0.000 1.902 30 A HA -0.249 4.067 4.320 -0.006 0.000 0.217 30 A C 2.194 179.664 177.584 -0.189 0.000 1.181 30 A CA 1.973 53.929 52.037 -0.135 0.000 0.623 30 A CB -0.537 18.338 19.000 -0.207 0.000 0.818 30 A HN 0.179 nan 8.150 nan 0.000 0.443 31 Q N 0.144 119.949 119.800 0.008 0.000 2.124 31 Q HA -0.142 4.194 4.340 -0.006 0.000 0.202 31 Q C 1.868 177.834 176.000 -0.056 0.000 0.977 31 Q CA 2.204 58.028 55.803 0.034 0.000 0.850 31 Q CB -0.271 28.573 28.738 0.177 0.000 0.901 31 Q HN 0.704 nan 8.270 nan 0.000 0.429 32 K N -0.607 119.779 120.400 -0.023 0.000 2.103 32 K HA -0.034 4.282 4.320 -0.006 0.000 0.204 32 K C 2.208 178.778 176.600 -0.050 0.000 1.052 32 K CA 1.070 57.342 56.287 -0.024 0.000 0.945 32 K CB -0.044 32.455 32.500 -0.001 0.000 0.722 32 K HN 0.143 nan 8.250 nan 0.000 0.443 33 R N 0.650 121.107 120.500 -0.071 0.000 2.081 33 R HA -0.113 4.224 4.340 -0.006 0.000 0.235 33 R C 2.327 178.566 176.300 -0.102 0.000 1.131 33 R CA 1.002 57.054 56.100 -0.079 0.000 0.960 33 R CB -0.478 29.767 30.300 -0.091 0.000 0.856 33 R HN 0.077 nan 8.270 nan 0.000 0.436 34 L N 1.324 122.454 121.223 -0.155 0.000 2.046 34 L HA -0.155 4.182 4.340 -0.006 0.000 0.208 34 L C 2.370 179.168 176.870 -0.120 0.000 1.077 34 L CA 1.679 56.412 54.840 -0.178 0.000 0.747 34 L CB -0.356 41.538 42.059 -0.275 0.000 0.896 34 L HN 0.009 nan 8.230 nan 0.000 0.432 35 R N -0.833 119.606 120.500 -0.101 0.000 2.285 35 R HA -0.050 4.286 4.340 -0.006 0.000 0.213 35 R C 1.513 177.794 176.300 -0.032 0.000 1.068 35 R CA 0.974 57.039 56.100 -0.058 0.000 1.004 35 R CB -0.094 30.185 30.300 -0.036 0.000 0.873 35 R HN 0.452 nan 8.270 nan 0.000 0.467 36 A N -0.427 122.369 122.820 -0.040 0.000 2.390 36 A HA 0.263 4.579 4.320 -0.006 0.000 0.232 36 A C -0.021 177.547 177.584 -0.026 0.000 1.233 36 A CA -0.295 51.726 52.037 -0.027 0.000 0.907 36 A CB 0.543 19.527 19.000 -0.027 0.000 0.967 36 A HN 0.182 nan 8.150 nan 0.000 0.512 37 S N 0.720 116.400 115.700 -0.033 0.000 2.508 37 S HA 0.548 5.015 4.470 -0.006 0.000 0.284 37 S C -0.054 174.550 174.600 0.006 0.000 1.192 37 S CA -0.552 57.637 58.200 -0.019 0.000 1.070 37 S CB 1.081 64.257 63.200 -0.039 0.000 1.004 37 S HN 0.492 nan 8.310 nan 0.000 0.493 38 R N 1.361 121.888 120.500 0.044 0.000 2.460 38 R HA 0.702 5.039 4.340 -0.006 0.000 0.303 38 R C -1.219 175.193 176.300 0.186 0.000 0.968 38 R CA -0.657 55.509 56.100 0.109 0.000 0.889 38 R CB 1.532 31.892 30.300 0.101 0.000 1.123 38 R HN 0.367 nan 8.270 nan 0.000 0.455 39 V N 3.796 123.794 119.914 0.140 0.000 2.735 39 V HA 0.394 4.510 4.120 -0.006 0.000 0.310 39 V C -0.484 175.473 176.094 -0.229 0.000 1.061 39 V CA -0.927 61.371 62.300 -0.002 0.000 0.913 39 V CB 2.343 34.119 31.823 -0.079 0.000 1.005 39 V HN 0.562 nan 8.190 nan 0.000 0.428 40 L N 4.997 125.872 121.223 -0.581 0.000 2.296 40 L HA 0.663 4.999 4.340 -0.006 0.000 0.286 40 L C -1.380 175.280 176.870 -0.350 0.000 1.023 40 L CA -0.641 53.685 54.840 -0.857 0.000 0.812 40 L CB 1.489 42.677 42.059 -1.451 0.000 1.223 40 L HN 0.634 nan 8.230 nan 0.000 0.421 41 L N 6.186 127.275 121.223 -0.225 0.000 2.349 41 L HA 0.523 4.859 4.340 -0.006 0.000 0.278 41 L C -1.131 175.700 176.870 -0.065 0.000 0.996 41 L CA -0.274 54.490 54.840 -0.128 0.000 0.825 41 L CB 1.883 43.876 42.059 -0.110 0.000 1.243 41 L HN 0.303 nan 8.230 nan 0.000 0.412 42 V N 4.708 124.607 119.914 -0.024 0.000 2.398 42 V HA 0.871 4.988 4.120 -0.006 0.000 0.286 42 V C 0.422 176.535 176.094 0.032 0.000 1.026 42 V CA 0.012 62.331 62.300 0.031 0.000 0.868 42 V CB 0.896 32.772 31.823 0.088 0.000 0.982 42 V HN 1.089 nan 8.190 nan 0.000 0.443 43 G N 5.085 113.908 108.800 0.040 0.000 3.391 43 G HA2 -0.096 3.861 3.960 -0.006 0.000 0.683 43 G HA3 -0.096 3.861 3.960 -0.006 0.000 0.683 43 G C -0.947 173.950 174.900 -0.005 0.000 1.071 43 G CA -0.901 44.218 45.100 0.032 0.000 0.904 43 G HN 0.518 nan 8.290 nan 0.000 0.452 44 L N 2.979 124.191 121.223 -0.017 0.000 2.719 44 L HA 0.410 4.746 4.340 -0.006 0.000 0.236 44 L C 0.969 177.805 176.870 -0.056 0.000 1.221 44 L CA 0.319 55.129 54.840 -0.050 0.000 1.048 44 L CB 0.061 42.083 42.059 -0.062 0.000 1.364 44 L HN 0.623 nan 8.230 nan 0.000 0.447 45 K N -0.700 119.676 120.400 -0.040 0.000 2.270 45 K HA 0.527 4.843 4.320 -0.006 0.000 0.248 45 K C 1.228 177.808 176.600 -0.032 0.000 1.076 45 K CA -0.216 56.053 56.287 -0.029 0.000 0.957 45 K CB 0.809 33.311 32.500 0.002 0.000 1.400 45 K HN 0.205 nan 8.250 nan 0.000 0.573 46 G N 1.219 110.016 108.800 -0.004 0.000 2.599 46 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.219 46 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.219 46 G C 1.296 176.206 174.900 0.017 0.000 1.193 46 G CA 1.554 46.665 45.100 0.019 0.000 0.778 46 G HN 0.363 nan 8.290 nan 0.000 0.589 47 L N 1.401 122.623 121.223 -0.003 0.000 2.072 47 L HA 0.232 4.568 4.340 -0.006 0.000 0.205 47 L C 2.846 179.696 176.870 -0.034 0.000 1.079 47 L CA 2.361 57.188 54.840 -0.022 0.000 0.752 47 L CB -0.983 41.050 42.059 -0.044 0.000 0.906 47 L HN 0.179 nan 8.230 nan 0.000 0.436 48 G N -1.010 107.766 108.800 -0.040 0.000 2.422 48 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.218 48 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.218 48 G C 1.600 176.459 174.900 -0.068 0.000 1.146 48 G CA 0.732 45.799 45.100 -0.056 0.000 0.769 48 G HN 0.617 nan 8.290 nan 0.000 0.547 49 A N 0.740 123.507 122.820 -0.087 0.000 1.902 49 A HA -0.022 4.294 4.320 -0.006 0.000 0.217 49 A C 2.245 179.830 177.584 0.000 0.000 1.181 49 A CA 1.871 53.804 52.037 -0.174 0.000 0.623 49 A CB -0.274 18.506 19.000 -0.367 0.000 0.818 49 A HN 0.296 nan 8.150 nan 0.000 0.443 50 E N -0.101 120.162 120.200 0.104 0.000 2.072 50 E HA -0.133 4.213 4.350 -0.006 0.000 0.191 50 E C 1.984 178.613 176.600 0.047 0.000 0.985 50 E CA 1.129 57.620 56.400 0.151 0.000 0.801 50 E CB -0.377 29.370 29.700 0.079 0.000 0.750 50 E HN 0.738 nan 8.360 nan 0.000 0.452 51 I N 1.225 121.782 120.570 -0.021 0.000 2.252 51 I HA -0.234 3.932 4.170 -0.006 0.000 0.245 51 I C 2.545 178.627 176.117 -0.057 0.000 1.102 51 I CA 0.994 62.250 61.300 -0.073 0.000 1.385 51 I CB -0.355 37.574 38.000 -0.119 0.000 1.064 51 I HN -0.016 nan 8.210 nan 0.000 0.414 52 A N 0.926 123.720 122.820 -0.042 0.000 1.865 52 A HA -0.280 4.036 4.320 -0.006 0.000 0.217 52 A C 2.429 180.018 177.584 0.008 0.000 1.191 52 A CA 1.980 53.996 52.037 -0.035 0.000 0.623 52 A CB -0.639 18.331 19.000 -0.050 0.000 0.826 52 A HN 0.288 nan 8.150 nan 0.000 0.444 53 K N -0.183 120.256 120.400 0.065 0.000 2.044 53 K HA -0.227 4.090 4.320 -0.006 0.000 0.210 53 K C 1.658 178.296 176.600 0.063 0.000 1.049 53 K CA 1.991 58.350 56.287 0.119 0.000 0.927 53 K CB -0.470 32.195 32.500 0.275 0.000 0.713 53 K HN 0.490 nan 8.250 nan 0.000 0.443 54 N N 1.059 119.778 118.700 0.031 0.000 2.166 54 N HA -0.127 4.609 4.740 -0.006 0.000 0.186 54 N C 2.011 177.518 175.510 -0.005 0.000 1.019 54 N CA 1.000 54.051 53.050 0.003 0.000 0.856 54 N CB -0.248 38.219 38.487 -0.033 0.000 0.993 54 N HN 0.249 nan 8.380 nan 0.000 0.426 55 L N 0.431 121.635 121.223 -0.031 0.000 2.179 55 L HA 0.044 4.380 4.340 -0.006 0.000 0.208 55 L C 2.072 178.939 176.870 -0.005 0.000 1.096 55 L CA 0.540 55.352 54.840 -0.047 0.000 0.779 55 L CB -0.211 41.796 42.059 -0.087 0.000 0.922 55 L HN 0.062 nan 8.230 nan 0.000 0.443 56 I N -0.361 120.219 120.570 0.017 0.000 2.353 56 I HA -0.261 3.905 4.170 -0.006 0.000 0.248 56 I C 2.320 178.487 176.117 0.083 0.000 1.119 56 I CA 1.114 62.441 61.300 0.044 0.000 1.417 56 I CB -0.080 37.946 38.000 0.043 0.000 1.078 56 I HN 0.195 nan 8.210 nan 0.000 0.421 57 L N 0.443 121.716 121.223 0.083 0.000 2.141 57 L HA -0.138 4.198 4.340 -0.006 0.000 0.209 57 L C 2.770 179.748 176.870 0.179 0.000 1.094 57 L CA 1.091 56.002 54.840 0.119 0.000 0.763 57 L CB -0.585 41.524 42.059 0.082 0.000 0.908 57 L HN 0.220 nan 8.230 nan 0.000 0.437 58 A N -0.271 122.620 122.820 0.118 0.000 2.015 58 A HA 0.097 4.414 4.320 -0.006 0.000 0.219 58 A C 1.592 179.169 177.584 -0.011 0.000 1.163 58 A CA 1.173 53.279 52.037 0.114 0.000 0.646 58 A CB -0.528 18.518 19.000 0.076 0.000 0.806 58 A HN 0.536 nan 8.150 nan 0.000 0.448 59 G N -0.804 108.012 108.800 0.027 0.000 2.427 59 G HA2 0.055 4.011 3.960 -0.006 0.000 0.193 59 G HA3 0.055 4.011 3.960 -0.006 0.000 0.193 59 G C 0.106 174.970 174.900 -0.060 0.000 1.086 59 G CA 0.119 45.209 45.100 -0.017 0.000 0.818 59 G HN 1.561 nan 8.290 nan 0.000 0.490 60 V N -1.940 117.955 119.914 -0.030 0.000 3.264 60 V HA 0.598 4.714 4.120 -0.006 0.000 0.304 60 V C 1.878 177.969 176.094 -0.005 0.000 1.086 60 V CA 0.600 62.875 62.300 -0.042 0.000 1.090 60 V CB 1.276 33.073 31.823 -0.043 0.000 1.112 60 V HN 0.373 nan 8.190 nan 0.000 0.472 61 K N 1.084 121.481 120.400 -0.005 0.000 2.025 61 K HA 0.193 4.509 4.320 -0.006 0.000 0.207 61 K C 0.750 177.363 176.600 0.023 0.000 1.049 61 K CA 1.402 57.695 56.287 0.010 0.000 0.933 61 K CB -0.271 32.230 32.500 0.001 0.000 0.714 61 K HN 1.084 nan 8.250 nan 0.000 0.438 62 G N 0.192 109.009 108.800 0.028 0.000 2.677 62 G HA2 0.501 4.457 3.960 -0.006 0.000 0.291 62 G HA3 0.501 4.457 3.960 -0.006 0.000 0.291 62 G C -2.314 172.620 174.900 0.056 0.000 1.435 62 G CA -0.737 44.389 45.100 0.043 0.000 0.826 62 G HN 0.134 nan 8.290 nan 0.000 0.491 63 L N 0.136 121.392 121.223 0.055 0.000 2.436 63 L HA 0.824 5.161 4.340 -0.006 0.000 0.268 63 L C -0.491 176.412 176.870 0.056 0.000 0.974 63 L CA -0.273 54.588 54.840 0.035 0.000 0.826 63 L CB 2.542 44.600 42.059 -0.002 0.000 1.291 63 L HN 0.492 nan 8.230 nan 0.000 0.406 64 T N 6.157 120.737 114.554 0.043 0.000 2.772 64 T HA 0.528 4.874 4.350 -0.006 0.000 0.288 64 T C -0.206 174.488 174.700 -0.009 0.000 0.994 64 T CA -0.248 61.894 62.100 0.071 0.000 0.951 64 T CB 0.694 69.685 68.868 0.205 0.000 0.933 64 T HN 0.522 nan 8.240 nan 0.000 0.447 65 M N 4.365 123.974 119.600 0.014 0.000 2.063 65 M HA 0.430 4.906 4.480 -0.006 0.000 0.348 65 M C -0.672 175.641 176.300 0.022 0.000 1.180 65 M CA -0.542 54.755 55.300 -0.005 0.000 1.059 65 M CB 1.032 33.623 32.600 -0.015 0.000 1.544 65 M HN 0.383 nan 8.290 nan 0.000 0.447 66 L N 4.206 125.443 121.223 0.025 0.000 2.313 66 L HA 0.629 4.966 4.340 -0.006 0.000 0.283 66 L C -1.307 175.598 176.870 0.059 0.000 1.013 66 L CA -0.072 54.797 54.840 0.049 0.000 0.816 66 L CB 1.001 43.100 42.059 0.067 0.000 1.236 66 L HN 0.610 nan 8.230 nan 0.000 0.419 67 D N 2.540 122.983 120.400 0.071 0.000 2.871 67 D HA 0.131 4.767 4.640 -0.006 0.000 0.209 67 D C -0.120 176.251 176.300 0.119 0.000 1.292 67 D CA -0.257 53.803 54.000 0.099 0.000 0.869 67 D CB 1.111 41.928 40.800 0.029 0.000 1.663 67 D HN 0.763 nan 8.370 nan 0.000 0.557 68 H N 1.435 120.505 119.070 -0.001 0.000 2.551 68 H HA 0.324 4.876 4.556 -0.007 0.000 0.271 68 H C -0.307 175.022 175.328 0.002 0.000 0.984 68 H CA -0.025 56.021 56.048 -0.004 0.000 1.164 68 H CB 0.598 30.357 29.762 -0.006 0.000 1.437 68 H HN 0.271 nan 8.280 nan 0.000 0.550 69 E N 1.643 121.614 120.200 -0.382 0.000 2.319 69 E HA 0.200 4.546 4.350 -0.006 0.000 0.268 69 E C -0.334 176.189 176.600 -0.128 0.000 1.050 69 E CA -0.528 55.688 56.400 -0.307 0.000 0.878 69 E CB 1.559 31.076 29.700 -0.306 0.000 1.066 69 E HN 0.374 nan 8.360 nan 0.000 0.406 70 Q N 0.542 120.287 119.800 -0.093 0.000 2.256 70 Q HA 0.278 4.614 4.340 -0.006 0.000 0.232 70 Q C -0.663 175.312 176.000 -0.041 0.000 0.965 70 Q CA -0.668 55.105 55.803 -0.051 0.000 0.908 70 Q CB 1.420 30.138 28.738 -0.034 0.000 1.209 70 Q HN 0.277 nan 8.270 nan 0.000 0.489 71 V N 2.369 122.266 119.914 -0.029 0.000 2.439 71 V HA 0.044 4.160 4.120 -0.006 0.000 0.271 71 V C 0.692 176.777 176.094 -0.014 0.000 1.040 71 V CA -0.101 62.186 62.300 -0.023 0.000 1.002 71 V CB 0.165 31.976 31.823 -0.020 0.000 1.000 71 V HN 0.896 nan 8.190 nan 0.000 0.477 72 T N 3.757 118.305 114.554 -0.010 0.000 2.788 72 T HA 0.280 4.626 4.350 -0.006 0.000 0.280 72 T C -1.716 172.986 174.700 0.003 0.000 0.984 72 T CA -1.749 60.350 62.100 -0.001 0.000 0.972 72 T CB 1.173 70.044 68.868 0.005 0.000 1.039 72 T HN 0.407 nan 8.240 nan 0.000 0.530 73 P HA 0.033 nan 4.420 nan 0.000 0.225 73 P C 0.495 177.802 177.300 0.012 0.000 1.148 73 P CA 0.773 63.878 63.100 0.009 0.000 0.779 73 P CB -0.002 31.704 31.700 0.011 0.000 0.780 74 E N -1.717 118.492 120.200 0.015 0.000 2.476 74 E HA 0.013 4.359 4.350 -0.006 0.000 0.196 74 E C 0.867 177.477 176.600 0.017 0.000 1.029 74 E CA 0.205 56.616 56.400 0.019 0.000 0.896 74 E CB -0.372 29.343 29.700 0.026 0.000 1.012 74 E HN 0.181 nan 8.360 nan 0.000 0.475 75 D N 0.660 121.065 120.400 0.009 0.000 2.201 75 D HA -0.040 4.596 4.640 -0.006 0.000 0.209 75 D C -0.814 175.486 176.300 0.000 0.000 0.961 75 D CA 0.548 54.549 54.000 0.002 0.000 0.861 75 D CB -1.223 39.571 40.800 -0.009 0.000 0.997 75 D HN 0.188 nan 8.370 nan 0.000 0.486 76 P HA -0.012 nan 4.420 nan 0.000 0.236 76 P C 1.065 178.375 177.300 0.016 0.000 1.172 76 P CA 1.007 64.109 63.100 0.004 0.000 0.759 76 P CB 0.027 31.729 31.700 0.003 0.000 0.843 77 G N -0.899 107.914 108.800 0.020 0.000 2.944 77 G HA2 0.311 4.267 3.960 -0.006 0.000 0.220 77 G HA3 0.311 4.267 3.960 -0.006 0.000 0.220 77 G C 1.227 176.151 174.900 0.039 0.000 1.100 77 G CA 0.608 45.725 45.100 0.029 0.000 0.780 77 G HN 0.341 nan 8.290 nan 0.000 0.539 78 A N -1.090 121.753 122.820 0.038 0.000 2.312 78 A HA 0.401 4.717 4.320 -0.006 0.000 0.215 78 A C 0.882 178.505 177.584 0.065 0.000 1.256 78 A CA 0.101 52.169 52.037 0.051 0.000 0.966 78 A CB 0.380 19.404 19.000 0.040 0.000 1.053 78 A HN 0.183 nan 8.150 nan 0.000 0.510 79 Q N 0.347 120.164 119.800 0.029 0.000 2.372 79 Q HA 0.357 4.694 4.340 -0.006 0.000 0.259 79 Q C 0.138 176.114 176.000 -0.039 0.000 0.993 79 Q CA -0.656 55.126 55.803 -0.036 0.000 0.854 79 Q CB 0.867 29.551 28.738 -0.090 0.000 1.231 79 Q HN 0.567 nan 8.270 nan 0.000 0.462 80 F N 2.505 122.451 119.950 -0.007 0.000 2.546 80 F HA 0.005 4.516 4.527 -0.027 0.000 0.298 80 F C 0.650 176.446 175.800 -0.006 0.000 1.120 80 F CA 0.594 58.590 58.000 -0.007 0.000 1.456 80 F CB -0.074 38.920 39.000 -0.010 0.000 1.088 80 F HN 0.419 nan 8.300 nan 0.000 0.572 81 L N 0.471 121.368 121.223 -0.543 0.000 2.477 81 L HA 0.243 4.579 4.340 -0.006 0.000 0.220 81 L C 0.830 177.611 176.870 -0.149 0.000 1.106 81 L CA -0.053 54.590 54.840 -0.328 0.000 0.851 81 L CB -0.076 41.706 42.059 -0.463 0.000 0.994 81 L HN 0.046 nan 8.230 nan 0.000 0.462 82 I N 1.811 122.301 120.570 -0.133 0.000 2.505 82 I HA 0.003 4.169 4.170 -0.006 0.000 0.287 82 I C 1.012 177.112 176.117 -0.028 0.000 1.104 82 I CA -0.156 61.102 61.300 -0.070 0.000 1.387 82 I CB 0.492 38.455 38.000 -0.062 0.000 1.404 82 I HN 0.288 nan 8.210 nan 0.000 0.528 83 R N 4.509 124.997 120.500 -0.020 0.000 3.372 83 R HA 0.187 4.523 4.340 -0.006 0.000 0.245 83 R C -0.142 176.158 176.300 0.001 0.000 1.061 83 R CA -0.294 55.804 56.100 -0.003 0.000 1.113 83 R CB -0.461 29.837 30.300 -0.003 0.000 0.921 83 R HN 0.400 nan 8.270 nan 0.000 0.485 84 T N -0.628 113.928 114.554 0.004 0.000 2.907 84 T HA 0.430 4.776 4.350 -0.006 0.000 0.284 84 T C 0.394 175.096 174.700 0.003 0.000 1.004 84 T CA 0.056 62.159 62.100 0.006 0.000 1.063 84 T CB 1.381 70.254 68.868 0.008 0.000 0.992 84 T HN 0.858 nan 8.240 nan 0.000 0.483 85 G N 1.697 110.499 108.800 0.003 0.000 2.372 85 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.297 85 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.297 85 G C 0.531 175.430 174.900 -0.001 0.000 1.005 85 G CA 0.279 45.380 45.100 0.002 0.000 1.173 85 G HN 0.681 nan 8.290 nan 0.000 0.511 86 S N -1.449 114.249 115.700 -0.003 0.000 2.540 86 S HA 0.232 4.699 4.470 -0.006 0.000 0.222 86 S C 1.276 175.872 174.600 -0.007 0.000 1.008 86 S CA 0.233 58.429 58.200 -0.006 0.000 0.939 86 S CB 0.843 64.036 63.200 -0.012 0.000 0.865 86 S HN 0.635 nan 8.310 nan 0.000 0.499 87 V N 2.517 122.428 119.914 -0.005 0.000 2.681 87 V HA 0.232 4.348 4.120 -0.006 0.000 0.306 87 V C 1.600 177.691 176.094 -0.005 0.000 1.077 87 V CA 1.346 63.643 62.300 -0.004 0.000 1.224 87 V CB -0.507 31.316 31.823 -0.000 0.000 0.879 87 V HN 0.650 nan 8.190 nan 0.000 0.494 88 G N 3.711 112.507 108.800 -0.007 0.000 2.299 88 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.237 88 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.237 88 G C 0.514 175.409 174.900 -0.008 0.000 1.027 88 G CA 0.393 45.489 45.100 -0.006 0.000 0.619 88 G HN 0.792 nan 8.290 nan 0.000 0.513 89 R N 1.257 121.751 120.500 -0.009 0.000 2.531 89 R HA 0.359 4.695 4.340 -0.006 0.000 0.273 89 R C 0.587 176.878 176.300 -0.014 0.000 1.070 89 R CA -0.253 55.842 56.100 -0.009 0.000 1.112 89 R CB 0.229 30.524 30.300 -0.008 0.000 1.049 89 R HN 0.292 nan 8.270 nan 0.000 0.508 90 N N 2.457 121.150 118.700 -0.011 0.000 2.412 90 N HA -0.109 4.627 4.740 -0.006 0.000 0.258 90 N C 0.710 176.208 175.510 -0.021 0.000 1.236 90 N CA 0.454 53.495 53.050 -0.015 0.000 0.882 90 N CB 0.852 39.337 38.487 -0.004 0.000 1.066 90 N HN 0.627 nan 8.380 nan 0.000 0.465 91 R N 3.656 124.137 120.500 -0.030 0.000 2.091 91 R HA -0.159 4.178 4.340 -0.006 0.000 0.238 91 R C 1.831 178.109 176.300 -0.036 0.000 1.136 91 R CA 2.015 58.093 56.100 -0.037 0.000 0.959 91 R CB -0.243 30.030 30.300 -0.045 0.000 0.856 91 R HN 0.739 nan 8.270 nan 0.000 0.437 92 A N 0.314 123.120 122.820 -0.023 0.000 1.897 92 A HA -0.152 4.164 4.320 -0.006 0.000 0.215 92 A C 2.010 179.583 177.584 -0.018 0.000 1.181 92 A CA 1.386 53.410 52.037 -0.020 0.000 0.620 92 A CB -0.524 18.477 19.000 0.000 0.000 0.821 92 A HN 0.532 nan 8.150 nan 0.000 0.443 93 E N -0.145 120.049 120.200 -0.010 0.000 2.153 93 E HA -0.121 4.225 4.350 -0.006 0.000 0.194 93 E C 1.829 178.421 176.600 -0.014 0.000 0.988 93 E CA 0.867 57.263 56.400 -0.006 0.000 0.811 93 E CB -0.168 29.531 29.700 -0.001 0.000 0.746 93 E HN 0.554 nan 8.360 nan 0.000 0.466 94 A N -0.178 122.629 122.820 -0.022 0.000 2.208 94 A HA 0.029 4.345 4.320 -0.006 0.000 0.209 94 A C 1.880 179.440 177.584 -0.040 0.000 1.161 94 A CA 0.691 52.712 52.037 -0.026 0.000 0.782 94 A CB 0.204 19.187 19.000 -0.028 0.000 0.816 94 A HN 0.154 nan 8.150 nan 0.000 0.477 95 S N -0.892 114.778 115.700 -0.049 0.000 2.512 95 S HA 0.084 4.550 4.470 -0.006 0.000 0.216 95 S C 1.478 176.048 174.600 -0.050 0.000 1.006 95 S CA 0.143 58.299 58.200 -0.073 0.000 0.915 95 S CB -0.026 63.111 63.200 -0.105 0.000 0.824 95 S HN 0.422 nan 8.310 nan 0.000 0.497 96 L N 2.955 124.161 121.223 -0.028 0.000 1.990 96 L HA -0.142 4.194 4.340 -0.006 0.000 0.213 96 L C 2.285 179.151 176.870 -0.007 0.000 1.072 96 L CA 2.059 56.892 54.840 -0.013 0.000 0.755 96 L CB -0.683 41.374 42.059 -0.003 0.000 0.889 96 L HN 0.342 nan 8.230 nan 0.000 0.432 97 E N -0.694 119.503 120.200 -0.005 0.000 2.033 97 E HA -0.296 4.051 4.350 -0.006 0.000 0.199 97 E C 2.355 178.958 176.600 0.007 0.000 1.011 97 E CA 1.772 58.173 56.400 0.002 0.000 0.815 97 E CB -0.162 29.539 29.700 0.002 0.000 0.755 97 E HN 0.473 nan 8.360 nan 0.000 0.451 98 R N -0.236 120.266 120.500 0.004 0.000 2.120 98 R HA -0.092 4.244 4.340 -0.006 0.000 0.234 98 R C 2.351 178.668 176.300 0.028 0.000 1.123 98 R CA 0.897 57.010 56.100 0.022 0.000 0.975 98 R CB -0.222 30.094 30.300 0.027 0.000 0.866 98 R HN 0.201 nan 8.270 nan 0.000 0.446 99 A N 1.123 123.946 122.820 0.004 0.000 1.898 99 A HA -0.203 4.113 4.320 -0.006 0.000 0.216 99 A C 2.024 179.622 177.584 0.024 0.000 1.181 99 A CA 1.131 53.174 52.037 0.010 0.000 0.620 99 A CB -0.325 18.666 19.000 -0.015 0.000 0.819 99 A HN 0.307 nan 8.150 nan 0.000 0.442 100 Q N -0.319 119.491 119.800 0.018 0.000 2.084 100 Q HA -0.161 4.175 4.340 -0.006 0.000 0.202 100 Q C 1.647 177.661 176.000 0.024 0.000 0.978 100 Q CA 1.372 57.187 55.803 0.021 0.000 0.844 100 Q CB -0.261 28.487 28.738 0.016 0.000 0.898 100 Q HN 0.594 nan 8.270 nan 0.000 0.426 101 N N 0.737 119.452 118.700 0.024 0.000 2.364 101 N HA -0.107 4.630 4.740 -0.006 0.000 0.183 101 N C 1.642 177.169 175.510 0.029 0.000 1.022 101 N CA 0.819 53.883 53.050 0.024 0.000 0.883 101 N CB -0.126 38.376 38.487 0.025 0.000 0.965 101 N HN 0.258 nan 8.380 nan 0.000 0.438 102 L N -0.582 120.665 121.223 0.041 0.000 2.201 102 L HA -0.056 4.280 4.340 -0.006 0.000 0.212 102 L C 0.409 177.303 176.870 0.039 0.000 1.105 102 L CA 0.700 55.568 54.840 0.047 0.000 0.775 102 L CB -0.135 41.965 42.059 0.068 0.000 0.913 102 L HN 0.127 nan 8.230 nan 0.000 0.440 103 N N -1.547 117.176 118.700 0.038 0.000 2.875 103 N HA 0.141 4.878 4.740 -0.006 0.000 0.253 103 N C -2.287 173.244 175.510 0.035 0.000 1.296 103 N CA -1.081 51.993 53.050 0.039 0.000 0.816 103 N CB 1.306 39.840 38.487 0.078 0.000 1.504 103 N HN -0.310 nan 8.380 nan 0.000 0.582 104 P HA -0.071 nan 4.420 nan 0.000 0.220 104 P C 1.456 178.771 177.300 0.025 0.000 1.144 104 P CA 1.044 64.153 63.100 0.015 0.000 0.800 104 P CB 0.236 31.937 31.700 0.001 0.000 0.772 105 M N -1.743 117.880 119.600 0.037 0.000 2.557 105 M HA 0.012 4.488 4.480 -0.006 0.000 0.259 105 M C 0.438 176.781 176.300 0.071 0.000 1.086 105 M CA 0.633 55.969 55.300 0.061 0.000 1.096 105 M CB -0.681 31.980 32.600 0.101 0.000 1.424 105 M HN -0.233 nan 8.290 nan 0.000 0.488 106 V N 1.416 121.369 119.914 0.065 0.000 2.481 106 V HA 0.161 4.277 4.120 -0.006 0.000 0.286 106 V C -0.076 176.042 176.094 0.040 0.000 1.042 106 V CA -1.171 61.163 62.300 0.056 0.000 0.928 106 V CB 1.843 33.701 31.823 0.059 0.000 0.986 106 V HN 0.088 nan 8.190 nan 0.000 0.462 107 D N 4.083 124.504 120.400 0.036 0.000 2.352 107 D HA 0.260 4.896 4.640 -0.006 0.000 0.245 107 D C -0.639 175.683 176.300 0.036 0.000 1.224 107 D CA 0.146 54.164 54.000 0.031 0.000 0.879 107 D CB 1.116 41.932 40.800 0.026 0.000 1.057 107 D HN 0.243 nan 8.370 nan 0.000 0.491 108 V N 5.158 125.091 119.914 0.032 0.000 2.409 108 V HA 0.400 4.516 4.120 -0.006 0.000 0.291 108 V C 0.396 176.511 176.094 0.036 0.000 1.020 108 V CA -0.723 61.596 62.300 0.033 0.000 0.848 108 V CB 1.562 33.399 31.823 0.023 0.000 0.990 108 V HN 0.373 nan 8.190 nan 0.000 0.430 109 K N 2.914 123.344 120.400 0.050 0.000 2.352 109 K HA 0.895 5.212 4.320 -0.006 0.000 0.240 109 K C -1.000 175.636 176.600 0.059 0.000 1.017 109 K CA -0.895 55.426 56.287 0.057 0.000 0.851 109 K CB 2.697 35.245 32.500 0.081 0.000 1.261 109 K HN 0.555 nan 8.250 nan 0.000 0.451 110 V N -2.384 117.565 119.914 0.058 0.000 2.914 110 V HA 0.604 4.720 4.120 -0.006 0.000 0.314 110 V C -1.257 174.879 176.094 0.070 0.000 1.084 110 V CA -0.694 61.638 62.300 0.053 0.000 0.963 110 V CB 2.034 33.874 31.823 0.028 0.000 1.025 110 V HN 0.768 nan 8.190 nan 0.000 0.432 111 D N 1.743 122.183 120.400 0.067 0.000 2.863 111 D HA 0.402 5.038 4.640 -0.006 0.000 0.245 111 D C 0.468 176.784 176.300 0.026 0.000 1.211 111 D CA 0.311 54.343 54.000 0.053 0.000 0.888 111 D CB 2.593 43.443 40.800 0.083 0.000 1.483 111 D HN 0.966 nan 8.370 nan 0.000 0.533 112 T N -0.182 114.380 114.554 0.013 0.000 3.105 112 T HA 0.208 4.554 4.350 -0.006 0.000 0.253 112 T C 0.405 175.125 174.700 0.034 0.000 1.047 112 T CA -0.300 61.818 62.100 0.029 0.000 0.944 112 T CB 0.357 69.239 68.868 0.024 0.000 1.016 112 T HN 0.199 nan 8.240 nan 0.000 0.544 113 E N 1.985 122.168 120.200 -0.028 0.000 2.283 113 E HA 0.208 4.554 4.350 -0.006 0.000 0.271 113 E C -0.598 175.935 176.600 -0.112 0.000 1.031 113 E CA -0.623 55.734 56.400 -0.071 0.000 0.868 113 E CB 0.922 30.534 29.700 -0.147 0.000 1.094 113 E HN 0.285 nan 8.360 nan 0.000 0.401 114 D N 1.542 121.821 120.400 -0.200 0.000 2.458 114 D HA -0.066 4.570 4.640 -0.006 0.000 0.243 114 D C 1.013 177.169 176.300 -0.241 0.000 1.146 114 D CA -0.083 53.658 54.000 -0.432 0.000 0.877 114 D CB 0.830 41.350 40.800 -0.465 0.000 1.176 114 D HN 0.288 nan 8.370 nan 0.000 0.461 115 I N 4.054 124.523 120.570 -0.168 0.000 2.454 115 I HA -0.219 3.947 4.170 -0.006 0.000 0.254 115 I C 1.823 177.967 176.117 0.046 0.000 1.156 115 I CA 1.489 62.781 61.300 -0.014 0.000 1.433 115 I CB -0.090 37.972 38.000 0.104 0.000 1.082 115 I HN 0.488 nan 8.210 nan 0.000 0.432 116 E N 0.134 120.324 120.200 -0.017 0.000 2.107 116 E HA -0.178 4.168 4.350 -0.006 0.000 0.191 116 E C 1.393 178.002 176.600 0.014 0.000 0.982 116 E CA 0.837 57.249 56.400 0.020 0.000 0.809 116 E CB -0.117 29.577 29.700 -0.011 0.000 0.756 116 E HN 0.491 nan 8.360 nan 0.000 0.459 117 K N 1.090 121.464 120.400 -0.042 0.000 2.589 117 K HA 0.075 4.391 4.320 -0.006 0.000 0.204 117 K C -0.132 176.438 176.600 -0.050 0.000 1.029 117 K CA 0.133 56.395 56.287 -0.042 0.000 1.177 117 K CB 0.188 32.646 32.500 -0.070 0.000 0.902 117 K HN -0.204 nan 8.250 nan 0.000 0.501 118 K N 2.340 122.732 120.400 -0.013 0.000 2.211 118 K HA 0.189 4.506 4.320 -0.006 0.000 0.275 118 K C -2.395 174.314 176.600 0.182 0.000 1.024 118 K CA -2.316 53.947 56.287 -0.040 0.000 0.887 118 K CB 0.920 33.309 32.500 -0.184 0.000 1.084 118 K HN -0.077 nan 8.250 nan 0.000 0.463 119 P HA 0.027 nan 4.420 nan 0.000 0.274 119 P C 0.079 177.605 177.300 0.376 0.000 1.231 119 P CA -0.147 63.078 63.100 0.207 0.000 0.790 119 P CB 1.114 32.892 31.700 0.131 0.000 0.951 120 E N 1.359 121.744 120.200 0.308 0.000 2.171 120 E HA -0.215 4.131 4.350 -0.006 0.000 0.197 120 E C 1.662 178.485 176.600 0.372 0.000 0.997 120 E CA 1.874 58.481 56.400 0.345 0.000 0.810 120 E CB -0.111 29.686 29.700 0.162 0.000 0.738 120 E HN 0.532 nan 8.360 nan 0.000 0.467 121 S N -0.016 115.835 115.700 0.252 0.000 2.399 121 S HA -0.194 4.272 4.470 -0.006 0.000 0.231 121 S C 1.842 176.548 174.600 0.177 0.000 1.022 121 S CA 0.886 59.192 58.200 0.176 0.000 0.983 121 S CB -0.682 62.588 63.200 0.116 0.000 0.803 121 S HN 0.457 nan 8.310 nan 0.000 0.480 122 F N 2.043 122.028 119.950 0.058 0.000 2.216 122 F HA 0.057 4.579 4.527 -0.008 0.000 0.300 122 F C 1.393 177.142 175.800 -0.085 0.000 1.085 122 F CA 0.839 58.786 58.000 -0.089 0.000 1.326 122 F CB -0.442 38.420 39.000 -0.229 0.000 1.027 122 F HN 0.182 nan 8.300 nan 0.000 0.497 123 F N 0.173 120.192 119.950 0.115 0.000 2.512 123 F HA -0.033 4.489 4.527 -0.009 0.000 0.296 123 F C 2.621 178.443 175.800 0.037 0.000 1.110 123 F CA 1.132 59.216 58.000 0.140 0.000 1.446 123 F CB -1.387 37.744 39.000 0.218 0.000 1.092 123 F HN 0.005 nan 8.300 nan 0.000 0.554 124 T N -1.267 113.357 114.554 0.116 0.000 2.929 124 T HA -0.257 4.090 4.350 -0.006 0.000 0.271 124 T C 1.659 176.281 174.700 -0.131 0.000 1.085 124 T CA 1.272 63.384 62.100 0.019 0.000 1.125 124 T CB -0.684 68.194 68.868 0.016 0.000 0.874 124 T HN 0.579 nan 8.240 nan 0.000 0.494 125 Q N 0.020 119.595 119.800 -0.374 0.000 2.488 125 Q HA 0.160 4.496 4.340 -0.006 0.000 0.211 125 Q C -0.153 175.451 176.000 -0.659 0.000 0.967 125 Q CA 0.195 55.654 55.803 -0.572 0.000 0.926 125 Q CB -0.417 27.832 28.738 -0.816 0.000 0.992 125 Q HN 0.585 nan 8.270 nan 0.000 0.506 126 F N 0.642 120.529 119.950 -0.105 0.000 2.483 126 F HA 0.317 4.842 4.527 -0.002 0.000 0.329 126 F C 0.846 176.637 175.800 -0.014 0.000 1.064 126 F CA -1.123 56.838 58.000 -0.065 0.000 0.986 126 F CB 1.384 40.347 39.000 -0.060 0.000 1.218 126 F HN -0.151 nan 8.300 nan 0.000 0.484 127 D N 0.716 121.235 120.400 0.198 0.000 2.392 127 D HA 0.274 4.910 4.640 -0.006 0.000 0.206 127 D C 0.039 176.415 176.300 0.128 0.000 1.046 127 D CA 0.574 54.642 54.000 0.113 0.000 0.865 127 D CB 0.812 41.648 40.800 0.060 0.000 0.969 127 D HN 0.416 nan 8.370 nan 0.000 0.509 128 A N 0.495 123.408 122.820 0.156 0.000 2.547 128 A HA 0.557 4.873 4.320 -0.006 0.000 0.297 128 A C -1.230 176.413 177.584 0.099 0.000 1.056 128 A CA -0.518 51.608 52.037 0.148 0.000 0.688 128 A CB 1.884 20.953 19.000 0.115 0.000 1.282 128 A HN -0.096 nan 8.150 nan 0.000 0.400 129 V N 0.399 120.396 119.914 0.138 0.000 2.656 129 V HA 0.629 4.745 4.120 -0.006 0.000 0.307 129 V C -0.671 175.417 176.094 -0.011 0.000 1.051 129 V CA -0.534 61.805 62.300 0.066 0.000 0.893 129 V CB 1.627 33.605 31.823 0.258 0.000 0.999 129 V HN 1.213 nan 8.190 nan 0.000 0.426 130 C N 6.881 126.126 119.300 -0.092 0.000 2.383 130 C HA 0.723 5.179 4.460 -0.006 0.000 0.330 130 C C -0.848 174.075 174.990 -0.111 0.000 1.168 130 C CA -0.538 58.388 59.018 -0.154 0.000 1.374 130 C CB -0.049 27.576 27.740 -0.191 0.000 2.014 130 C HN 0.753 nan 8.230 nan 0.000 0.439 131 L N 4.721 125.867 121.223 -0.129 0.000 2.334 131 L HA 0.710 5.046 4.340 -0.006 0.000 0.277 131 L C 0.752 177.626 176.870 0.007 0.000 1.075 131 L CA 0.803 55.647 54.840 0.006 0.000 0.804 131 L CB 1.750 43.879 42.059 0.117 0.000 1.174 131 L HN 0.719 nan 8.230 nan 0.000 0.438 132 T N 0.438 115.020 114.554 0.046 0.000 2.933 132 T HA 0.272 4.619 4.350 -0.006 0.000 0.305 132 T C -0.031 174.727 174.700 0.096 0.000 1.092 132 T CA -0.366 61.762 62.100 0.046 0.000 1.008 132 T CB 0.963 69.833 68.868 0.003 0.000 1.102 132 T HN 0.672 nan 8.240 nan 0.000 0.469 133 C N 1.928 121.303 119.300 0.125 0.000 4.331 133 C HA -0.145 4.311 4.460 -0.006 0.000 0.293 133 C C 1.179 176.266 174.990 0.161 0.000 1.436 133 C CA -0.566 58.540 59.018 0.146 0.000 1.993 133 C CB -3.271 24.535 27.740 0.111 0.000 1.266 133 C HN 0.914 nan 8.230 nan 0.000 0.795 134 C N 1.703 121.109 119.300 0.177 0.000 2.358 134 C HA 0.697 5.153 4.460 -0.006 0.000 0.354 134 C C 1.201 176.295 174.990 0.173 0.000 1.183 134 C CA 0.264 59.387 59.018 0.174 0.000 2.150 134 C CB 1.406 29.256 27.740 0.183 0.000 2.361 134 C HN 0.847 nan 8.230 nan 0.000 0.535 135 S N 2.066 117.851 115.700 0.142 0.000 2.585 135 S HA 0.170 4.636 4.470 -0.006 0.000 0.273 135 S C 1.216 175.883 174.600 0.113 0.000 1.339 135 S CA -0.282 57.989 58.200 0.118 0.000 1.028 135 S CB 0.463 63.716 63.200 0.088 0.000 0.906 135 S HN 0.842 nan 8.310 nan 0.000 0.528 136 R N 0.868 121.422 120.500 0.090 0.000 2.103 136 R HA -0.188 4.148 4.340 -0.006 0.000 0.242 136 R C 0.874 177.205 176.300 0.052 0.000 1.142 136 R CA 2.302 58.444 56.100 0.071 0.000 0.960 136 R CB -0.839 29.486 30.300 0.041 0.000 0.858 136 R HN 0.791 nan 8.270 nan 0.000 0.439 137 D N -0.176 120.250 120.400 0.042 0.000 2.117 137 D HA -0.123 4.514 4.640 -0.006 0.000 0.197 137 D C 1.950 178.267 176.300 0.030 0.000 0.987 137 D CA 1.232 55.247 54.000 0.025 0.000 0.829 137 D CB -0.102 40.712 40.800 0.022 0.000 0.961 137 D HN 0.087 nan 8.370 nan 0.000 0.460 138 V N 0.946 120.896 119.914 0.060 0.000 2.307 138 V HA -0.191 3.925 4.120 -0.006 0.000 0.245 138 V C 2.494 178.643 176.094 0.092 0.000 1.045 138 V CA 0.991 63.337 62.300 0.078 0.000 1.024 138 V CB -0.360 31.530 31.823 0.111 0.000 0.651 138 V HN 0.217 nan 8.190 nan 0.000 0.449 139 I N -0.029 120.621 120.570 0.134 0.000 2.151 139 I HA -0.272 3.894 4.170 -0.006 0.000 0.243 139 I C 2.367 178.483 176.117 -0.001 0.000 1.080 139 I CA 1.624 63.043 61.300 0.199 0.000 1.339 139 I CB -0.471 37.664 38.000 0.225 0.000 1.039 139 I HN 0.183 nan 8.210 nan 0.000 0.409 140 V N 0.728 120.613 119.914 -0.049 0.000 2.307 140 V HA -0.276 3.840 4.120 -0.006 0.000 0.245 140 V C 2.505 178.491 176.094 -0.181 0.000 1.045 140 V CA 1.902 64.120 62.300 -0.138 0.000 1.024 140 V CB -0.732 31.041 31.823 -0.082 0.000 0.651 140 V HN 0.412 nan 8.190 nan 0.000 0.449 141 K N 0.250 120.582 120.400 -0.113 0.000 2.032 141 K HA -0.182 4.134 4.320 -0.006 0.000 0.209 141 K C 2.063 178.536 176.600 -0.211 0.000 1.048 141 K CA 1.944 58.157 56.287 -0.122 0.000 0.927 141 K CB -0.249 32.216 32.500 -0.059 0.000 0.712 141 K HN 0.323 nan 8.250 nan 0.000 0.441 142 V N 1.564 121.352 119.914 -0.210 0.000 2.407 142 V HA -0.225 3.891 4.120 -0.006 0.000 0.248 142 V C 2.026 177.814 176.094 -0.510 0.000 1.055 142 V CA 2.242 64.351 62.300 -0.318 0.000 1.049 142 V CB -0.634 31.198 31.823 0.015 0.000 0.662 142 V HN 0.513 nan 8.190 nan 0.000 0.455 143 D N -0.359 119.521 120.400 -0.866 0.000 2.144 143 D HA -0.198 4.438 4.640 -0.006 0.000 0.199 143 D C 2.217 178.239 176.300 -0.464 0.000 0.984 143 D CA 1.382 54.683 54.000 -1.166 0.000 0.834 143 D CB -0.022 40.042 40.800 -1.227 0.000 0.955 143 D HN 0.531 nan 8.370 nan 0.000 0.465 144 Q N -0.334 119.273 119.800 -0.322 0.000 2.083 144 Q HA -0.025 4.311 4.340 -0.006 0.000 0.198 144 Q C 2.445 178.373 176.000 -0.120 0.000 0.969 144 Q CA 0.876 56.578 55.803 -0.169 0.000 0.838 144 Q CB 0.046 28.701 28.738 -0.138 0.000 0.900 144 Q HN 0.422 nan 8.270 nan 0.000 0.436 145 I N 0.115 120.567 120.570 -0.197 0.000 2.286 145 I HA -0.312 3.854 4.170 -0.006 0.000 0.248 145 I C 2.145 178.182 176.117 -0.134 0.000 1.115 145 I CA 0.659 61.848 61.300 -0.186 0.000 1.392 145 I CB -0.208 37.578 38.000 -0.357 0.000 1.065 145 I HN 0.336 nan 8.210 nan 0.000 0.418 146 C N -0.512 118.698 119.300 -0.149 0.000 2.466 146 C HA -0.155 4.301 4.460 -0.006 0.000 0.278 146 C C 2.825 177.817 174.990 0.004 0.000 1.288 146 C CA 0.536 59.536 59.018 -0.029 0.000 1.722 146 C CB -1.281 26.488 27.740 0.050 0.000 2.017 146 C HN 0.542 nan 8.230 nan 0.000 0.488 147 H N 1.602 120.618 119.070 -0.089 0.000 2.353 147 H HA -0.130 4.422 4.556 -0.007 0.000 0.300 147 H C 2.270 177.578 175.328 -0.035 0.000 1.090 147 H CA 1.875 57.889 56.048 -0.055 0.000 1.327 147 H CB -0.280 29.442 29.762 -0.068 0.000 1.383 147 H HN 0.463 nan 8.280 nan 0.000 0.508 148 K N 0.091 120.512 120.400 0.034 0.000 2.209 148 K HA -0.097 4.219 4.320 -0.006 0.000 0.204 148 K C 1.017 177.588 176.600 -0.048 0.000 1.048 148 K CA 1.294 57.582 56.287 0.002 0.000 0.940 148 K CB 0.135 32.651 32.500 0.025 0.000 0.729 148 K HN 0.279 nan 8.250 nan 0.000 0.451 149 N N 0.238 118.915 118.700 -0.039 0.000 2.203 149 N HA 0.034 4.770 4.740 -0.006 0.000 0.207 149 N C -0.734 174.753 175.510 -0.037 0.000 1.130 149 N CA 0.290 53.328 53.050 -0.020 0.000 0.861 149 N CB 1.061 39.565 38.487 0.028 0.000 1.005 149 N HN 0.002 nan 8.380 nan 0.000 0.507 150 S N 0.530 116.173 115.700 -0.095 0.000 3.635 150 S HA -0.168 4.298 4.470 -0.006 0.000 0.328 150 S C 0.142 174.725 174.600 -0.029 0.000 1.135 150 S CA 0.367 58.509 58.200 -0.096 0.000 0.942 150 S CB -1.762 61.391 63.200 -0.077 0.000 0.930 150 S HN 0.347 nan 8.310 nan 0.000 0.512 151 I N 1.280 121.854 120.570 0.007 0.000 2.353 151 I HA 0.233 4.400 4.170 -0.006 0.000 0.293 151 I C 0.626 176.779 176.117 0.060 0.000 0.992 151 I CA -0.587 60.752 61.300 0.064 0.000 1.268 151 I CB 1.008 39.087 38.000 0.131 0.000 1.387 151 I HN 0.010 nan 8.210 nan 0.000 0.478 152 K N 5.726 126.153 120.400 0.045 0.000 2.447 152 K HA 0.161 4.477 4.320 -0.006 0.000 0.281 152 K C -0.770 175.830 176.600 0.001 0.000 1.031 152 K CA 0.260 56.519 56.287 -0.046 0.000 1.019 152 K CB 0.471 32.970 32.500 -0.001 0.000 0.918 152 K HN 0.335 nan 8.250 nan 0.000 0.476 153 F N 3.923 123.653 119.950 -0.366 0.000 2.480 153 F HA 0.561 5.088 4.527 -0.000 0.000 0.329 153 F C -1.112 174.331 175.800 -0.595 0.000 1.091 153 F CA -0.883 56.965 58.000 -0.253 0.000 0.972 153 F CB 0.808 39.745 39.000 -0.105 0.000 1.150 153 F HN 0.345 nan 8.300 nan 0.000 0.467 154 F N 2.188 121.526 119.950 -1.019 0.000 2.631 154 F HA 0.584 5.108 4.527 -0.004 0.000 0.308 154 F C -0.174 175.096 175.800 -0.885 0.000 1.097 154 F CA -0.772 56.798 58.000 -0.716 0.000 0.952 154 F CB 2.241 40.977 39.000 -0.440 0.000 1.307 154 F HN 0.457 nan 8.300 nan 0.000 0.450 155 T N 0.233 114.678 114.554 -0.182 0.000 2.883 155 T HA 0.855 5.201 4.350 -0.006 0.000 0.301 155 T C -0.945 173.684 174.700 -0.118 0.000 1.158 155 T CA -0.431 61.621 62.100 -0.079 0.000 1.007 155 T CB 1.834 70.818 68.868 0.194 0.000 1.186 155 T HN 1.160 nan 8.240 nan 0.000 0.499 156 G N 1.908 110.578 108.800 -0.218 0.000 2.579 156 G HA2 0.596 4.552 3.960 -0.006 0.000 0.292 156 G HA3 0.596 4.552 3.960 -0.006 0.000 0.292 156 G C -2.307 172.400 174.900 -0.321 0.000 1.484 156 G CA -0.492 44.269 45.100 -0.565 0.000 0.813 156 G HN 0.690 nan 8.290 nan 0.000 0.515 157 D N -1.377 118.802 120.400 -0.367 0.000 2.665 157 D HA 0.609 5.246 4.640 -0.006 0.000 0.287 157 D C -1.315 174.825 176.300 -0.267 0.000 1.266 157 D CA -0.238 53.730 54.000 -0.053 0.000 0.830 157 D CB 2.756 43.765 40.800 0.348 0.000 1.356 157 D HN 0.395 nan 8.370 nan 0.000 0.437 158 V N 1.057 120.796 119.914 -0.293 0.000 2.841 158 V HA 0.713 4.830 4.120 -0.006 0.000 0.310 158 V C -1.558 174.311 176.094 -0.376 0.000 1.090 158 V CA -0.567 61.458 62.300 -0.457 0.000 0.930 158 V CB 1.895 33.633 31.823 -0.142 0.000 1.014 158 V HN 0.485 nan 8.190 nan 0.000 0.425 159 F N 2.827 122.915 119.950 0.230 0.000 2.689 159 F HA 0.814 5.365 4.527 0.040 0.000 0.332 159 F C 0.464 176.421 175.800 0.263 0.000 1.209 159 F CA -0.293 57.820 58.000 0.190 0.000 1.028 159 F CB 0.767 39.854 39.000 0.144 0.000 1.291 159 F HN 0.998 nan 8.300 nan 0.000 0.500 160 G N 1.819 110.846 108.800 0.377 0.000 2.596 160 G HA2 -0.387 3.570 3.960 -0.006 0.000 0.295 160 G HA3 -0.387 3.570 3.960 -0.006 0.000 0.295 160 G C 0.207 175.288 174.900 0.302 0.000 1.240 160 G CA 0.707 46.045 45.100 0.397 0.000 0.985 160 G HN 0.721 nan 8.290 nan 0.000 0.555 161 Y N 2.091 122.552 120.300 0.268 0.000 2.578 161 Y HA 0.256 4.831 4.550 0.042 0.000 0.297 161 Y C 1.765 177.626 175.900 -0.066 0.000 1.176 161 Y CA 1.166 59.310 58.100 0.074 0.000 1.315 161 Y CB -0.162 38.270 38.460 -0.047 0.000 1.031 161 Y HN 0.487 nan 8.280 nan 0.000 0.524 162 H N -1.227 118.061 119.070 0.364 0.000 2.567 162 H HA 0.677 5.233 4.556 -0.000 0.000 0.345 162 H C 0.425 175.807 175.328 0.091 0.000 1.169 162 H CA -0.357 55.885 56.048 0.324 0.000 1.227 162 H CB 1.672 31.769 29.762 0.558 0.000 1.607 162 H HN 0.103 nan 8.280 nan 0.000 0.534 163 G N 0.138 109.103 108.800 0.276 0.000 2.673 163 G HA2 0.443 4.399 3.960 -0.006 0.000 0.292 163 G HA3 0.443 4.399 3.960 -0.006 0.000 0.292 163 G C -2.142 172.936 174.900 0.296 0.000 1.450 163 G CA -0.829 44.272 45.100 0.001 0.000 0.837 163 G HN 0.629 nan 8.290 nan 0.000 0.505 164 Y N -1.344 119.007 120.300 0.086 0.000 2.644 164 Y HA 0.877 5.425 4.550 -0.003 0.000 0.338 164 Y C -0.827 175.174 175.900 0.169 0.000 1.119 164 Y CA -1.147 57.033 58.100 0.133 0.000 1.060 164 Y CB 2.123 40.703 38.460 0.201 0.000 1.294 164 Y HN 0.731 nan 8.280 nan 0.000 0.472 165 T N 2.707 117.233 114.554 -0.045 0.000 2.956 165 T HA 0.565 4.911 4.350 -0.006 0.000 0.312 165 T C -2.412 172.389 174.700 0.168 0.000 1.151 165 T CA -0.510 61.528 62.100 -0.103 0.000 1.024 165 T CB 0.955 69.863 68.868 0.067 0.000 1.140 165 T HN 0.674 nan 8.240 nan 0.000 0.473 166 F N 2.995 122.912 119.950 -0.055 0.000 2.569 166 F HA 0.812 5.332 4.527 -0.011 0.000 0.312 166 F C -1.051 174.671 175.800 -0.130 0.000 1.109 166 F CA -0.489 57.416 58.000 -0.159 0.000 0.919 166 F CB 1.454 40.331 39.000 -0.205 0.000 1.211 166 F HN 0.723 nan 8.300 nan 0.000 0.446 167 A N 3.970 126.065 122.820 -1.209 0.000 2.401 167 A HA 0.686 5.002 4.320 -0.006 0.000 0.310 167 A C -1.706 175.062 177.584 -1.361 0.000 1.075 167 A CA -0.719 50.621 52.037 -1.162 0.000 0.746 167 A CB 1.457 19.972 19.000 -0.809 0.000 1.277 167 A HN 0.708 nan 8.150 nan 0.000 0.425 168 N N 1.857 119.972 118.700 -0.976 0.000 2.640 168 N HA 0.302 5.038 4.740 -0.006 0.000 0.262 168 N C -0.994 174.147 175.510 -0.615 0.000 1.174 168 N CA -0.364 52.371 53.050 -0.524 0.000 0.791 168 N CB 0.482 38.996 38.487 0.045 0.000 1.279 168 N HN 0.479 nan 8.380 nan 0.000 0.535 169 L N 2.002 122.599 121.223 -1.043 0.000 2.791 169 L HA 0.434 4.770 4.340 -0.006 0.000 0.239 169 L C 1.592 178.347 176.870 -0.191 0.000 1.203 169 L CA -0.164 54.269 54.840 -0.679 0.000 1.002 169 L CB -0.617 40.857 42.059 -0.974 0.000 1.295 169 L HN 0.653 nan 8.230 nan 0.000 0.504 170 G N 1.460 110.257 108.800 -0.006 0.000 2.634 170 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.309 170 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.309 170 G C 0.150 175.193 174.900 0.238 0.000 1.265 170 G CA -0.024 45.178 45.100 0.170 0.000 0.998 170 G HN 0.461 nan 8.290 nan 0.000 0.551 171 E N 1.511 121.814 120.200 0.171 0.000 1.963 171 E HA 0.336 4.682 4.350 -0.006 0.000 0.274 171 E C -0.440 176.276 176.600 0.194 0.000 1.061 171 E CA -0.218 56.291 56.400 0.183 0.000 0.847 171 E CB 0.848 30.609 29.700 0.102 0.000 1.083 171 E HN 0.490 nan 8.360 nan 0.000 0.402 172 H N 2.273 121.461 119.070 0.197 0.000 2.604 172 H HA 0.164 4.718 4.556 -0.004 0.000 0.306 172 H C -0.498 174.989 175.328 0.264 0.000 1.075 172 H CA -0.115 56.047 56.048 0.190 0.000 1.357 172 H CB 0.638 30.520 29.762 0.200 0.000 1.426 172 H HN 0.303 nan 8.280 nan 0.000 0.470 173 E N 5.428 125.478 120.200 -0.250 0.000 2.179 173 E HA 0.340 4.686 4.350 -0.006 0.000 0.275 173 E C -1.016 175.480 176.600 -0.173 0.000 0.945 173 E CA -0.747 55.558 56.400 -0.159 0.000 0.792 173 E CB 1.795 31.405 29.700 -0.149 0.000 1.125 173 E HN 0.527 nan 8.360 nan 0.000 0.397 174 F N -0.758 119.094 119.950 -0.164 0.000 2.745 174 F HA 0.674 5.199 4.527 -0.002 0.000 0.316 174 F C -1.530 174.251 175.800 -0.032 0.000 1.155 174 F CA -1.252 56.693 58.000 -0.092 0.000 0.937 174 F CB 0.891 39.909 39.000 0.031 0.000 1.361 174 F HN 0.229 nan 8.300 nan 0.000 0.472 175 V N 0.710 120.709 119.914 0.142 0.000 2.680 175 V HA 0.699 4.815 4.120 -0.006 0.000 0.309 175 V C -1.335 174.873 176.094 0.189 0.000 1.052 175 V CA -0.177 62.148 62.300 0.043 0.000 0.908 175 V CB 1.781 33.620 31.823 0.025 0.000 1.001 175 V HN 1.006 nan 8.190 nan 0.000 0.431 176 E N 3.492 123.763 120.200 0.118 0.000 2.356 176 E HA 0.620 4.966 4.350 -0.006 0.000 0.275 176 E C -1.435 175.219 176.600 0.089 0.000 0.904 176 E CA -0.608 55.888 56.400 0.161 0.000 0.757 176 E CB 2.527 32.376 29.700 0.249 0.000 1.232 176 E HN 0.769 nan 8.360 nan 0.000 0.442 205 T N 2.188 116.754 114.554 0.021 0.000 2.542 205 T HA 0.008 4.354 4.350 -0.006 0.000 0.257 205 T C 1.023 175.733 174.700 0.015 0.000 1.111 205 T CA 1.104 63.215 62.100 0.019 0.000 1.203 205 T CB -0.347 68.537 68.868 0.027 0.000 0.866 205 T HN 0.834 nan 8.240 nan 0.000 0.399 206 M N 0.935 120.547 119.600 0.021 0.000 3.865 206 M HA -0.120 4.356 4.480 -0.006 0.000 0.160 206 M C -1.681 174.618 176.300 -0.002 0.000 1.498 206 M CA -0.028 55.281 55.300 0.014 0.000 1.040 206 M CB -1.289 31.318 32.600 0.011 0.000 1.331 206 M HN 0.055 nan 8.290 nan 0.000 0.362 207 V N 4.014 123.923 119.914 -0.009 0.000 2.914 207 V HA 0.645 4.761 4.120 -0.006 0.000 0.314 207 V C 0.071 176.113 176.094 -0.086 0.000 1.084 207 V CA -0.947 61.329 62.300 -0.039 0.000 0.963 207 V CB 2.385 34.188 31.823 -0.033 0.000 1.025 207 V HN 0.625 nan 8.190 nan 0.000 0.432 208 K N 2.728 123.055 120.400 -0.120 0.000 2.110 208 K HA 0.669 4.986 4.320 -0.006 0.000 0.263 208 K C -0.830 175.591 176.600 -0.298 0.000 0.975 208 K CA -0.605 55.563 56.287 -0.198 0.000 0.895 208 K CB 1.245 33.659 32.500 -0.143 0.000 1.060 208 K HN 0.698 nan 8.250 nan 0.000 0.448 209 K N 1.903 121.981 120.400 -0.536 0.000 2.522 209 K HA 0.347 4.663 4.320 -0.006 0.000 0.275 209 K C -1.519 174.748 176.600 -0.555 0.000 1.006 209 K CA -1.019 54.901 56.287 -0.612 0.000 0.890 209 K CB 2.250 34.197 32.500 -0.921 0.000 1.475 209 K HN 0.446 nan 8.250 nan 0.000 0.441 210 K N 1.399 121.645 120.400 -0.257 0.000 2.498 210 K HA 0.513 4.829 4.320 -0.006 0.000 0.254 210 K C -1.795 174.895 176.600 0.150 0.000 0.933 210 K CA -0.610 55.663 56.287 -0.024 0.000 0.806 210 K CB 2.062 34.550 32.500 -0.020 0.000 1.301 210 K HN 0.350 nan 8.250 nan 0.000 0.432 211 V N 2.853 122.950 119.914 0.306 0.000 2.925 211 V HA 0.450 4.566 4.120 -0.006 0.000 0.311 211 V C -0.953 175.296 176.094 0.260 0.000 1.104 211 V CA -0.928 61.530 62.300 0.263 0.000 0.954 211 V CB 2.198 34.224 31.823 0.338 0.000 1.022 211 V HN 0.558 nan 8.190 nan 0.000 0.427 212 V N 3.944 123.918 119.914 0.101 0.000 2.495 212 V HA 0.602 4.719 4.120 -0.006 0.000 0.298 212 V C -0.817 175.296 176.094 0.032 0.000 1.031 212 V CA -0.457 61.934 62.300 0.151 0.000 0.871 212 V CB 1.493 33.371 31.823 0.091 0.000 0.988 212 V HN 0.639 nan 8.190 nan 0.000 0.432 213 F N 2.864 122.835 119.950 0.035 0.000 2.541 213 F HA 0.739 5.261 4.527 -0.008 0.000 0.331 213 F C 0.643 176.462 175.800 0.031 0.000 1.057 213 F CA -0.768 57.232 58.000 -0.000 0.000 0.975 213 F CB 1.410 40.360 39.000 -0.083 0.000 1.246 213 F HN 0.682 nan 8.300 nan 0.000 0.484 214 C N 0.137 119.575 119.300 0.231 0.000 2.486 214 C HA 0.792 5.248 4.460 -0.006 0.000 0.348 214 C C -2.640 172.463 174.990 0.189 0.000 1.203 214 C CA -2.641 56.469 59.018 0.153 0.000 1.911 214 C CB 1.492 29.300 27.740 0.113 0.000 2.340 214 C HN 0.502 nan 8.230 nan 0.000 0.511 215 P HA 0.118 nan 4.420 nan 0.000 0.269 215 P C 0.991 178.359 177.300 0.113 0.000 1.217 215 P CA -0.091 63.024 63.100 0.025 0.000 0.783 215 P CB 0.408 32.036 31.700 -0.119 0.000 0.898 216 V N 1.609 121.529 119.914 0.011 0.000 2.427 216 V HA -0.240 3.876 4.120 -0.006 0.000 0.248 216 V C 2.305 178.322 176.094 -0.128 0.000 1.051 216 V CA 1.779 63.920 62.300 -0.265 0.000 1.048 216 V CB -1.173 30.415 31.823 -0.392 0.000 0.666 216 V HN 0.632 nan 8.190 nan 0.000 0.456 217 K N 0.504 120.854 120.400 -0.083 0.000 2.034 217 K HA -0.281 4.035 4.320 -0.006 0.000 0.214 217 K C 2.210 178.814 176.600 0.007 0.000 1.051 217 K CA 2.344 58.607 56.287 -0.041 0.000 0.931 217 K CB -0.212 32.256 32.500 -0.053 0.000 0.715 217 K HN 0.604 nan 8.250 nan 0.000 0.446 218 E N -0.286 119.923 120.200 0.014 0.000 2.058 218 E HA -0.206 4.140 4.350 -0.006 0.000 0.194 218 E C 1.994 178.653 176.600 0.099 0.000 0.997 218 E CA 1.108 57.532 56.400 0.039 0.000 0.801 218 E CB -0.183 29.534 29.700 0.028 0.000 0.746 218 E HN 0.465 nan 8.360 nan 0.000 0.450 219 A N 0.943 123.859 122.820 0.161 0.000 2.024 219 A HA -0.135 4.181 4.320 -0.006 0.000 0.220 219 A C 2.075 179.905 177.584 0.411 0.000 1.164 219 A CA 1.051 53.287 52.037 0.333 0.000 0.643 219 A CB -0.380 18.899 19.000 0.464 0.000 0.806 219 A HN 0.149 nan 8.150 nan 0.000 0.451 220 L N -1.149 120.228 121.223 0.256 0.000 2.529 220 L HA 0.084 4.420 4.340 -0.006 0.000 0.223 220 L C 0.240 177.231 176.870 0.202 0.000 1.113 220 L CA 0.314 55.298 54.840 0.239 0.000 0.861 220 L CB 0.046 42.163 42.059 0.098 0.000 1.012 220 L HN 0.376 nan 8.230 nan 0.000 0.461 221 E N 0.383 120.679 120.200 0.160 0.000 3.406 221 E HA 0.243 4.589 4.350 -0.006 0.000 0.210 221 E C -0.789 175.857 176.600 0.077 0.000 1.167 221 E CA -0.282 56.191 56.400 0.121 0.000 1.132 221 E CB 1.292 31.029 29.700 0.062 0.000 1.309 221 E HN -0.050 nan 8.360 nan 0.000 0.424 222 V N 1.166 121.139 119.914 0.098 0.000 2.732 222 V HA 0.071 4.187 4.120 -0.006 0.000 0.297 222 V C 0.275 176.191 176.094 -0.296 0.000 1.060 222 V CA -0.350 61.828 62.300 -0.204 0.000 1.038 222 V CB 1.337 32.849 31.823 -0.518 0.000 1.003 222 V HN 0.430 nan 8.190 nan 0.000 0.481 223 D N 2.916 123.096 120.400 -0.366 0.000 2.412 223 D HA 0.242 4.878 4.640 -0.006 0.000 0.224 223 D C -0.506 175.622 176.300 -0.288 0.000 1.093 223 D CA -0.483 53.394 54.000 -0.204 0.000 0.850 223 D CB 0.576 41.313 40.800 -0.105 0.000 1.046 223 D HN 0.483 nan 8.370 nan 0.000 0.507 224 W N 3.025 124.359 121.300 0.056 0.000 2.708 224 W HA 0.183 4.838 4.660 -0.008 0.000 0.440 224 W C 1.447 177.980 176.519 0.023 0.000 0.688 224 W CA -0.399 56.975 57.345 0.049 0.000 2.213 224 W CB 0.012 29.515 29.460 0.071 0.000 1.209 224 W HN 0.386 nan 8.180 nan 0.000 0.783 225 S N -2.007 113.773 115.700 0.133 0.000 2.575 225 S HA 0.076 4.543 4.470 -0.006 0.000 0.230 225 S C 1.418 176.052 174.600 0.057 0.000 1.062 225 S CA 0.308 58.562 58.200 0.091 0.000 0.913 225 S CB -0.532 62.704 63.200 0.059 0.000 0.837 225 S HN 0.093 nan 8.310 nan 0.000 0.487 226 S N 1.630 117.349 115.700 0.032 0.000 2.618 226 S HA 0.311 4.777 4.470 -0.006 0.000 0.254 226 S C 1.068 175.687 174.600 0.033 0.000 1.284 226 S CA 0.254 58.463 58.200 0.016 0.000 0.975 226 S CB 0.139 63.331 63.200 -0.014 0.000 1.022 226 S HN 0.280 nan 8.310 nan 0.000 0.571 227 E N 0.368 120.581 120.200 0.022 0.000 2.038 227 E HA 0.138 4.485 4.350 -0.006 0.000 0.190 227 E C 1.908 178.529 176.600 0.036 0.000 0.967 227 E CA 0.907 57.324 56.400 0.029 0.000 0.816 227 E CB -0.439 29.272 29.700 0.018 0.000 0.784 227 E HN 0.575 nan 8.360 nan 0.000 0.456 228 K N 0.637 121.049 120.400 0.020 0.000 2.160 228 K HA -0.062 4.254 4.320 -0.006 0.000 0.206 228 K C 1.787 178.412 176.600 0.041 0.000 1.047 228 K CA 1.237 57.537 56.287 0.021 0.000 0.930 228 K CB -0.666 31.834 32.500 -0.001 0.000 0.720 228 K HN 0.237 nan 8.250 nan 0.000 0.450 229 A N 1.152 123.992 122.820 0.034 0.000 1.845 229 A HA -0.219 4.097 4.320 -0.006 0.000 0.215 229 A C 1.881 179.621 177.584 0.260 0.000 1.195 229 A CA 1.808 53.891 52.037 0.077 0.000 0.616 229 A CB -0.425 18.582 19.000 0.010 0.000 0.832 229 A HN 0.249 nan 8.150 nan 0.000 0.443 230 K N -0.355 120.163 120.400 0.196 0.000 2.281 230 K HA -0.072 4.245 4.320 -0.006 0.000 0.203 230 K C 2.122 178.803 176.600 0.135 0.000 1.046 230 K CA 0.922 57.315 56.287 0.177 0.000 0.938 230 K CB -0.258 32.305 32.500 0.106 0.000 0.737 230 K HN 0.492 nan 8.250 nan 0.000 0.458 231 A N 1.308 124.197 122.820 0.115 0.000 1.874 231 A HA 0.029 4.345 4.320 -0.006 0.000 0.214 231 A C 2.358 180.006 177.584 0.107 0.000 1.189 231 A CA 1.336 53.424 52.037 0.085 0.000 0.615 231 A CB -0.512 18.524 19.000 0.060 0.000 0.830 231 A HN 0.274 nan 8.150 nan 0.000 0.443 232 A N -0.314 122.593 122.820 0.146 0.000 1.933 232 A HA -0.056 4.261 4.320 -0.006 0.000 0.218 232 A C 2.046 179.771 177.584 0.235 0.000 1.175 232 A CA 1.658 53.798 52.037 0.173 0.000 0.628 232 A CB -0.669 18.436 19.000 0.174 0.000 0.814 232 A HN 0.748 nan 8.150 nan 0.000 0.444 233 L N 0.001 121.427 121.223 0.338 0.000 2.263 233 L HA -0.183 4.153 4.340 -0.006 0.000 0.216 233 L C 2.130 179.020 176.870 0.033 0.000 1.111 233 L CA 2.459 57.391 54.840 0.153 0.000 0.773 233 L CB -0.458 41.658 42.059 0.096 0.000 0.906 233 L HN 0.489 nan 8.230 nan 0.000 0.439 234 K N 0.207 120.639 120.400 0.054 0.000 2.076 234 K HA -0.110 4.207 4.320 -0.006 0.000 0.204 234 K C 1.716 178.325 176.600 0.015 0.000 1.051 234 K CA 1.159 57.457 56.287 0.018 0.000 0.949 234 K CB -0.008 32.505 32.500 0.023 0.000 0.726 234 K HN 0.499 nan 8.250 nan 0.000 0.443 235 R N 0.348 120.868 120.500 0.033 0.000 2.391 235 R HA 0.126 4.462 4.340 -0.006 0.000 0.249 235 R C -0.529 175.777 176.300 0.011 0.000 0.957 235 R CA 0.052 56.166 56.100 0.022 0.000 1.093 235 R CB 0.150 30.469 30.300 0.033 0.000 1.156 235 R HN -0.142 nan 8.270 nan 0.000 0.526 236 T N 1.793 116.346 114.554 -0.002 0.000 2.744 236 T HA 0.070 4.416 4.350 -0.006 0.000 0.291 236 T C -0.150 174.478 174.700 -0.119 0.000 0.957 236 T CA -0.156 61.906 62.100 -0.063 0.000 1.002 236 T CB 1.666 70.486 68.868 -0.081 0.000 0.919 236 T HN 0.157 nan 8.240 nan 0.000 0.468 237 T N 2.271 116.722 114.554 -0.173 0.000 2.933 237 T HA -0.009 4.337 4.350 -0.006 0.000 0.306 237 T C 1.679 176.207 174.700 -0.287 0.000 1.045 237 T CA 0.131 62.108 62.100 -0.205 0.000 1.143 237 T CB 0.215 68.942 68.868 -0.235 0.000 1.003 237 T HN 0.679 nan 8.240 nan 0.000 0.540 238 S N 2.823 118.425 115.700 -0.164 0.000 2.474 238 S HA -0.091 4.376 4.470 -0.006 0.000 0.235 238 S C 1.369 175.799 174.600 -0.283 0.000 0.997 238 S CA 0.917 59.057 58.200 -0.100 0.000 0.949 238 S CB -0.265 62.901 63.200 -0.057 0.000 0.766 238 S HN 0.808 nan 8.310 nan 0.000 0.517 239 D N 0.975 121.138 120.400 -0.395 0.000 2.182 239 D HA -0.114 4.522 4.640 -0.006 0.000 0.201 239 D C 1.397 177.258 176.300 -0.731 0.000 0.986 239 D CA 1.071 54.801 54.000 -0.450 0.000 0.847 239 D CB -0.491 40.139 40.800 -0.282 0.000 0.942 239 D HN 0.614 nan 8.370 nan 0.000 0.467 240 Y N -0.057 119.453 120.300 -1.316 0.000 2.224 240 Y HA -0.180 4.364 4.550 -0.009 0.000 0.289 240 Y C 1.622 177.035 175.900 -0.812 0.000 1.146 240 Y CA 1.385 58.750 58.100 -1.225 0.000 1.182 240 Y CB -0.467 37.224 38.460 -1.282 0.000 0.983 240 Y HN -0.025 nan 8.280 nan 0.000 0.524 241 F N -1.486 118.153 119.950 -0.517 0.000 2.416 241 F HA -0.046 4.478 4.527 -0.005 0.000 0.296 241 F C 2.056 177.537 175.800 -0.531 0.000 1.099 241 F CA 0.335 58.014 58.000 -0.535 0.000 1.427 241 F CB -0.355 38.392 39.000 -0.421 0.000 1.079 241 F HN 0.128 nan 8.300 nan 0.000 0.536 242 L N 0.319 121.306 121.223 -0.393 0.000 2.083 242 L HA -0.162 4.174 4.340 -0.006 0.000 0.209 242 L C 2.133 178.717 176.870 -0.476 0.000 1.083 242 L CA 1.493 56.038 54.840 -0.492 0.000 0.752 242 L CB -0.810 40.980 42.059 -0.449 0.000 0.899 242 L HN 0.179 nan 8.230 nan 0.000 0.433 243 L N -0.581 120.396 121.223 -0.410 0.000 2.046 243 L HA -0.190 4.146 4.340 -0.006 0.000 0.208 243 L C 2.447 179.101 176.870 -0.360 0.000 1.077 243 L CA 1.717 56.328 54.840 -0.380 0.000 0.747 243 L CB -0.916 40.971 42.059 -0.286 0.000 0.896 243 L HN 0.365 nan 8.230 nan 0.000 0.432 244 Q N -0.549 119.012 119.800 -0.398 0.000 2.135 244 Q HA -0.145 4.191 4.340 -0.006 0.000 0.204 244 Q C 2.360 178.242 176.000 -0.197 0.000 0.981 244 Q CA 1.894 57.524 55.803 -0.287 0.000 0.856 244 Q CB -0.713 27.859 28.738 -0.277 0.000 0.902 244 Q HN 0.509 nan 8.270 nan 0.000 0.425 245 V N 1.036 120.808 119.914 -0.236 0.000 2.358 245 V HA -0.209 3.908 4.120 -0.006 0.000 0.246 245 V C 2.386 178.414 176.094 -0.110 0.000 1.047 245 V CA 1.229 63.426 62.300 -0.171 0.000 1.035 245 V CB -0.502 31.165 31.823 -0.259 0.000 0.658 245 V HN 0.239 nan 8.190 nan 0.000 0.452 246 L N -0.941 120.147 121.223 -0.225 0.000 2.109 246 L HA -0.122 4.214 4.340 -0.006 0.000 0.207 246 L C 2.378 179.231 176.870 -0.029 0.000 1.086 246 L CA 1.217 55.936 54.840 -0.201 0.000 0.760 246 L CB -0.464 41.291 42.059 -0.507 0.000 0.910 246 L HN 0.285 nan 8.230 nan 0.000 0.437 247 L N -0.102 121.085 121.223 -0.059 0.000 2.017 247 L HA -0.240 4.096 4.340 -0.006 0.000 0.208 247 L C 2.734 179.629 176.870 0.041 0.000 1.073 247 L CA 1.222 56.069 54.840 0.012 0.000 0.745 247 L CB -0.363 41.680 42.059 -0.026 0.000 0.894 247 L HN 0.202 nan 8.230 nan 0.000 0.432 248 K N 0.324 120.735 120.400 0.018 0.000 2.026 248 K HA -0.251 4.065 4.320 -0.006 0.000 0.208 248 K C 1.989 178.625 176.600 0.060 0.000 1.048 248 K CA 1.692 57.994 56.287 0.025 0.000 0.929 248 K CB -0.674 31.829 32.500 0.006 0.000 0.713 248 K HN 0.128 nan 8.250 nan 0.000 0.439 249 F N 1.247 121.168 119.950 -0.047 0.000 2.091 249 F HA -0.235 4.291 4.527 -0.001 0.000 0.299 249 F C 2.400 178.189 175.800 -0.018 0.000 1.103 249 F CA 2.168 60.147 58.000 -0.036 0.000 1.228 249 F CB -0.263 38.705 39.000 -0.055 0.000 0.984 249 F HN 0.046 nan 8.300 nan 0.000 0.477 250 R N -0.343 120.321 120.500 0.275 0.000 2.091 250 R HA -0.158 4.179 4.340 -0.006 0.000 0.238 250 R C 2.073 178.397 176.300 0.039 0.000 1.136 250 R CA 2.129 58.337 56.100 0.180 0.000 0.959 250 R CB -0.689 29.722 30.300 0.184 0.000 0.856 250 R HN 0.298 nan 8.270 nan 0.000 0.437 251 T N 1.107 115.675 114.554 0.023 0.000 2.622 251 T HA -0.136 4.210 4.350 -0.006 0.000 0.266 251 T C 1.147 175.816 174.700 -0.051 0.000 1.047 251 T CA 1.672 63.770 62.100 -0.004 0.000 1.159 251 T CB -0.361 68.507 68.868 0.000 0.000 0.863 251 T HN 0.364 nan 8.240 nan 0.000 0.422 252 D N 1.076 121.416 120.400 -0.100 0.000 2.077 252 D HA -0.045 4.592 4.640 -0.006 0.000 0.196 252 D C 2.257 178.445 176.300 -0.187 0.000 0.986 252 D CA 0.951 54.869 54.000 -0.137 0.000 0.829 252 D CB -0.197 40.508 40.800 -0.159 0.000 0.983 252 D HN 0.191 nan 8.370 nan 0.000 0.453 253 K N -0.058 120.137 120.400 -0.342 0.000 2.283 253 K HA 0.010 4.326 4.320 -0.006 0.000 0.202 253 K C 1.377 177.881 176.600 -0.161 0.000 1.048 253 K CA 0.808 56.884 56.287 -0.351 0.000 0.948 253 K CB -0.169 31.874 32.500 -0.762 0.000 0.742 253 K HN 0.315 nan 8.250 nan 0.000 0.458 254 G N 2.463 111.206 108.800 -0.096 0.000 2.160 254 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.251 254 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.251 254 G C 0.040 174.963 174.900 0.039 0.000 1.008 254 G CA 0.922 46.016 45.100 -0.010 0.000 0.724 254 G HN 0.503 nan 8.290 nan 0.000 0.514 255 R N -1.932 118.610 120.500 0.069 0.000 2.764 255 R HA 0.599 4.935 4.340 -0.006 0.000 0.276 255 R C -1.993 174.492 176.300 0.309 0.000 1.021 255 R CA -0.937 55.255 56.100 0.153 0.000 0.870 255 R CB 0.171 30.552 30.300 0.135 0.000 1.293 255 R HN -0.010 nan 8.270 nan 0.000 0.469 256 D N 1.620 122.186 120.400 0.277 0.000 2.277 256 D HA 0.399 5.036 4.640 -0.006 0.000 0.250 256 D C -2.314 174.081 176.300 0.158 0.000 1.032 256 D CA -1.457 52.680 54.000 0.228 0.000 0.947 256 D CB 1.188 42.060 40.800 0.119 0.000 1.159 256 D HN 0.246 nan 8.370 nan 0.000 0.460 257 P HA 0.007 nan 4.420 nan 0.000 0.267 257 P C -0.497 176.719 177.300 -0.140 0.000 1.209 257 P CA -0.052 62.740 63.100 -0.513 0.000 0.763 257 P CB 0.706 31.587 31.700 -1.364 0.000 0.816 258 S N 1.967 117.770 115.700 0.171 0.000 2.616 258 S HA 0.236 4.702 4.470 -0.006 0.000 0.277 258 S C 1.646 176.522 174.600 0.461 0.000 1.234 258 S CA -0.116 58.242 58.200 0.263 0.000 1.028 258 S CB 0.593 63.915 63.200 0.203 0.000 0.988 258 S HN 0.485 nan 8.310 nan 0.000 0.522 259 S N 2.371 118.294 115.700 0.372 0.000 2.406 259 S HA -0.092 4.374 4.470 -0.006 0.000 0.228 259 S C 1.079 175.784 174.600 0.175 0.000 1.020 259 S CA 1.028 59.396 58.200 0.279 0.000 0.965 259 S CB -0.567 62.725 63.200 0.154 0.000 0.798 259 S HN 0.790 nan 8.310 nan 0.000 0.488 260 D N 2.418 122.911 120.400 0.155 0.000 2.149 260 D HA -0.077 4.559 4.640 -0.006 0.000 0.198 260 D C 1.403 177.779 176.300 0.126 0.000 0.990 260 D CA 1.885 55.952 54.000 0.112 0.000 0.839 260 D CB -0.589 40.269 40.800 0.097 0.000 0.948 260 D HN 0.736 nan 8.370 nan 0.000 0.460 261 T N -1.994 112.665 114.554 0.174 0.000 3.256 261 T HA 0.107 4.454 4.350 -0.006 0.000 0.249 261 T C 1.121 175.940 174.700 0.200 0.000 0.975 261 T CA -0.772 61.425 62.100 0.162 0.000 1.011 261 T CB -0.292 68.670 68.868 0.157 0.000 1.127 261 T HN -0.032 nan 8.240 nan 0.000 0.543 262 Y N 2.775 123.092 120.300 0.028 0.000 2.030 262 Y HA -0.213 4.332 4.550 -0.008 0.000 0.274 262 Y C 2.184 178.045 175.900 -0.065 0.000 1.153 262 Y CA 1.997 60.016 58.100 -0.136 0.000 1.115 262 Y CB -0.224 38.014 38.460 -0.370 0.000 0.969 262 Y HN 0.257 nan 8.280 nan 0.000 0.488 263 E N 0.419 120.548 120.200 -0.118 0.000 2.086 263 E HA -0.326 4.020 4.350 -0.006 0.000 0.205 263 E C 2.186 178.703 176.600 -0.139 0.000 1.027 263 E CA 1.875 58.172 56.400 -0.170 0.000 0.830 263 E CB -0.571 29.116 29.700 -0.021 0.000 0.751 263 E HN 0.741 nan 8.360 nan 0.000 0.456 264 E N 0.517 120.697 120.200 -0.032 0.000 2.023 264 E HA -0.200 4.146 4.350 -0.006 0.000 0.196 264 E C 1.637 178.266 176.600 0.049 0.000 1.003 264 E CA 1.527 57.937 56.400 0.017 0.000 0.809 264 E CB 0.066 29.801 29.700 0.058 0.000 0.755 264 E HN 0.125 nan 8.360 nan 0.000 0.449 265 D N 0.012 120.482 120.400 0.117 0.000 2.178 265 D HA -0.091 4.545 4.640 -0.006 0.000 0.202 265 D C 2.155 178.512 176.300 0.093 0.000 0.974 265 D CA 0.847 54.982 54.000 0.225 0.000 0.841 265 D CB -0.218 40.755 40.800 0.290 0.000 0.953 265 D HN 0.086 nan 8.370 nan 0.000 0.478 266 S N 1.010 116.648 115.700 -0.104 0.000 2.351 266 S HA -0.183 4.283 4.470 -0.006 0.000 0.220 266 S C 1.854 176.361 174.600 -0.155 0.000 1.035 266 S CA 1.060 59.092 58.200 -0.279 0.000 1.031 266 S CB -0.242 62.515 63.200 -0.739 0.000 0.928 266 S HN 0.380 nan 8.310 nan 0.000 0.433 267 E N 0.567 120.696 120.200 -0.118 0.000 2.058 267 E HA -0.173 4.173 4.350 -0.006 0.000 0.194 267 E C 2.168 178.775 176.600 0.011 0.000 0.997 267 E CA 1.068 57.435 56.400 -0.055 0.000 0.801 267 E CB -0.338 29.336 29.700 -0.044 0.000 0.746 267 E HN 0.249 nan 8.360 nan 0.000 0.450 268 L N 1.338 122.597 121.223 0.059 0.000 2.012 268 L HA -0.196 4.140 4.340 -0.006 0.000 0.210 268 L C 2.158 179.122 176.870 0.156 0.000 1.073 268 L CA 1.549 56.457 54.840 0.113 0.000 0.748 268 L CB -0.518 41.647 42.059 0.178 0.000 0.891 268 L HN 0.119 nan 8.230 nan 0.000 0.431 269 L N -1.322 120.004 121.223 0.172 0.000 2.042 269 L HA -0.277 4.059 4.340 -0.006 0.000 0.210 269 L C 2.534 179.549 176.870 0.241 0.000 1.076 269 L CA 1.450 56.409 54.840 0.198 0.000 0.749 269 L CB -0.539 41.571 42.059 0.084 0.000 0.893 269 L HN 0.331 nan 8.230 nan 0.000 0.432 270 L N -1.065 120.239 121.223 0.134 0.000 2.093 270 L HA -0.225 4.111 4.340 -0.006 0.000 0.208 270 L C 2.687 179.614 176.870 0.094 0.000 1.085 270 L CA 1.204 56.126 54.840 0.136 0.000 0.755 270 L CB -0.421 41.657 42.059 0.031 0.000 0.904 270 L HN 0.307 nan 8.230 nan 0.000 0.435 271 Q N -0.039 119.800 119.800 0.065 0.000 2.020 271 Q HA -0.197 4.140 4.340 -0.006 0.000 0.202 271 Q C 2.351 178.373 176.000 0.037 0.000 0.982 271 Q CA 1.555 57.381 55.803 0.038 0.000 0.838 271 Q CB -0.158 28.598 28.738 0.030 0.000 0.899 271 Q HN 0.497 nan 8.270 nan 0.000 0.423 272 I N 0.512 121.119 120.570 0.062 0.000 2.264 272 I HA -0.321 3.845 4.170 -0.006 0.000 0.248 272 I C 2.654 178.776 176.117 0.009 0.000 1.111 272 I CA 1.049 62.376 61.300 0.045 0.000 1.382 272 I CB -0.324 37.731 38.000 0.092 0.000 1.060 272 I HN 0.215 nan 8.210 nan 0.000 0.418 273 R N 1.368 121.883 120.500 0.025 0.000 2.088 273 R HA -0.200 4.136 4.340 -0.006 0.000 0.232 273 R C 2.174 178.431 176.300 -0.072 0.000 1.136 273 R CA 2.123 58.193 56.100 -0.051 0.000 0.926 273 R CB -0.302 29.997 30.300 -0.002 0.000 0.837 273 R HN 0.366 nan 8.270 nan 0.000 0.429 274 N N 1.185 119.863 118.700 -0.037 0.000 2.060 274 N HA -0.236 4.501 4.740 -0.006 0.000 0.195 274 N C 1.491 176.967 175.510 -0.056 0.000 1.028 274 N CA 1.652 54.671 53.050 -0.051 0.000 0.861 274 N CB -0.751 37.720 38.487 -0.026 0.000 1.029 274 N HN 0.430 nan 8.380 nan 0.000 0.428 275 D N 1.124 121.502 120.400 -0.037 0.000 2.092 275 D HA -0.105 4.531 4.640 -0.006 0.000 0.193 275 D C 1.981 178.254 176.300 -0.044 0.000 0.994 275 D CA 0.898 54.878 54.000 -0.033 0.000 0.828 275 D CB 0.069 40.857 40.800 -0.019 0.000 0.963 275 D HN -0.024 nan 8.370 nan 0.000 0.450 276 V N 1.361 121.243 119.914 -0.054 0.000 2.237 276 V HA -0.239 3.877 4.120 -0.006 0.000 0.245 276 V C 2.897 178.941 176.094 -0.084 0.000 1.046 276 V CA 1.268 63.532 62.300 -0.059 0.000 1.007 276 V CB -0.633 31.147 31.823 -0.071 0.000 0.638 276 V HN 0.254 nan 8.190 nan 0.000 0.445 277 L N -0.111 121.026 121.223 -0.144 0.000 2.043 277 L HA -0.245 4.091 4.340 -0.006 0.000 0.212 277 L C 2.434 179.209 176.870 -0.158 0.000 1.075 277 L CA 1.767 56.474 54.840 -0.223 0.000 0.752 277 L CB -0.865 41.010 42.059 -0.307 0.000 0.891 277 L HN 0.382 nan 8.230 nan 0.000 0.432 278 D N -0.314 120.020 120.400 -0.109 0.000 2.144 278 D HA -0.139 4.497 4.640 -0.006 0.000 0.199 278 D C 2.319 178.592 176.300 -0.045 0.000 0.984 278 D CA 1.436 55.391 54.000 -0.075 0.000 0.834 278 D CB -0.010 40.756 40.800 -0.056 0.000 0.955 278 D HN 0.223 nan 8.370 nan 0.000 0.465 279 S N 0.143 115.823 115.700 -0.033 0.000 2.469 279 S HA -0.033 4.433 4.470 -0.006 0.000 0.238 279 S C 1.919 176.533 174.600 0.024 0.000 0.998 279 S CA 0.420 58.618 58.200 -0.004 0.000 0.957 279 S CB 0.068 63.268 63.200 0.000 0.000 0.764 279 S HN 0.291 nan 8.310 nan 0.000 0.514 280 L N 0.191 121.425 121.223 0.019 0.000 2.640 280 L HA 0.304 4.640 4.340 -0.006 0.000 0.230 280 L C 1.339 178.249 176.870 0.067 0.000 1.123 280 L CA 0.126 55.023 54.840 0.094 0.000 0.900 280 L CB -0.201 41.932 42.059 0.124 0.000 1.146 280 L HN 0.399 nan 8.230 nan 0.000 0.484 281 G N 1.697 110.495 108.800 -0.003 0.000 2.256 281 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.272 281 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.272 281 G C -0.175 174.684 174.900 -0.068 0.000 1.076 281 G CA 0.001 45.092 45.100 -0.015 0.000 0.882 281 G HN 0.294 nan 8.290 nan 0.000 0.497 282 I N -0.222 120.255 120.570 -0.154 0.000 2.689 282 I HA 0.480 4.646 4.170 -0.006 0.000 0.299 282 I C 0.697 176.667 176.117 -0.246 0.000 1.059 282 I CA -1.053 60.089 61.300 -0.263 0.000 1.055 282 I CB 2.132 39.825 38.000 -0.513 0.000 1.243 282 I HN 0.158 nan 8.210 nan 0.000 0.425 283 S N 4.856 120.418 115.700 -0.230 0.000 2.516 283 S HA 0.195 4.661 4.470 -0.006 0.000 0.282 283 S C -1.726 172.742 174.600 -0.220 0.000 1.286 283 S CA -0.960 57.131 58.200 -0.182 0.000 1.066 283 S CB 0.661 63.775 63.200 -0.143 0.000 0.884 283 S HN 0.340 nan 8.310 nan 0.000 0.491 284 P HA -0.016 nan 4.420 nan 0.000 0.234 284 P C 0.225 177.444 177.300 -0.136 0.000 1.162 284 P CA 0.733 63.736 63.100 -0.162 0.000 0.759 284 P CB 0.098 31.738 31.700 -0.101 0.000 0.813 285 D N -1.518 118.806 120.400 -0.126 0.000 2.350 285 D HA 0.044 4.681 4.640 -0.006 0.000 0.213 285 D C 1.629 177.860 176.300 -0.114 0.000 1.031 285 D CA 0.187 54.133 54.000 -0.090 0.000 0.861 285 D CB -0.092 40.668 40.800 -0.067 0.000 0.926 285 D HN 0.226 nan 8.370 nan 0.000 0.520 286 L N 0.472 121.582 121.223 -0.189 0.000 2.456 286 L HA -0.036 4.300 4.340 -0.006 0.000 0.224 286 L C 0.251 177.022 176.870 -0.165 0.000 1.148 286 L CA 0.563 55.278 54.840 -0.207 0.000 0.825 286 L CB 0.297 42.136 42.059 -0.368 0.000 0.937 286 L HN -0.071 nan 8.230 nan 0.000 0.450 287 L N 0.917 122.036 121.223 -0.173 0.000 2.417 287 L HA 0.526 4.862 4.340 -0.006 0.000 0.259 287 L C -2.417 174.426 176.870 -0.045 0.000 1.023 287 L CA -2.066 52.678 54.840 -0.159 0.000 0.901 287 L CB 0.730 42.601 42.059 -0.313 0.000 1.227 287 L HN -0.218 nan 8.230 nan 0.000 0.454 288 P HA -0.083 nan 4.420 nan 0.000 0.261 288 P C 0.007 177.459 177.300 0.252 0.000 1.158 288 P CA 0.414 63.576 63.100 0.104 0.000 0.758 288 P CB 0.382 32.143 31.700 0.101 0.000 0.763 289 E N 1.241 121.554 120.200 0.188 0.000 2.461 289 E HA -0.153 4.193 4.350 -0.006 0.000 0.196 289 E C 0.434 177.084 176.600 0.084 0.000 1.129 289 E CA 0.381 56.899 56.400 0.196 0.000 0.902 289 E CB -0.381 29.370 29.700 0.086 0.000 0.963 289 E HN 0.362 nan 8.360 nan 0.000 0.503 290 D N 0.277 120.770 120.400 0.154 0.000 2.366 290 D HA -0.049 4.588 4.640 -0.006 0.000 0.205 290 D C 1.414 177.806 176.300 0.153 0.000 1.022 290 D CA -0.017 54.054 54.000 0.118 0.000 0.868 290 D CB -0.077 40.837 40.800 0.190 0.000 0.953 290 D HN 0.347 nan 8.370 nan 0.000 0.514 291 F N 0.030 120.066 119.950 0.144 0.000 2.154 291 F HA -0.197 4.323 4.527 -0.012 0.000 0.301 291 F C 1.719 177.621 175.800 0.170 0.000 1.087 291 F CA 0.803 58.906 58.000 0.172 0.000 1.274 291 F CB -1.128 37.888 39.000 0.027 0.000 1.009 291 F HN -0.150 nan 8.300 nan 0.000 0.485 292 V N 0.633 119.932 119.914 -1.026 0.000 2.794 292 V HA -0.271 3.845 4.120 -0.006 0.000 0.260 292 V C 2.468 178.541 176.094 -0.036 0.000 1.103 292 V CA 2.203 64.120 62.300 -0.639 0.000 1.125 292 V CB -1.129 30.279 31.823 -0.692 0.000 0.702 292 V HN 0.468 nan 8.190 nan 0.000 0.494 293 R N -1.624 118.760 120.500 -0.193 0.000 2.334 293 R HA 0.102 4.439 4.340 -0.006 0.000 0.216 293 R C 0.695 176.618 176.300 -0.628 0.000 0.905 293 R CA 0.271 56.115 56.100 -0.427 0.000 1.064 293 R CB 0.296 30.177 30.300 -0.699 0.000 1.046 293 R HN 0.630 nan 8.270 nan 0.000 0.508 294 Y N -2.207 118.256 120.300 0.272 0.000 2.738 294 Y HA 0.143 4.684 4.550 -0.013 0.000 0.249 294 Y C 0.477 176.709 175.900 0.553 0.000 1.157 294 Y CA -0.914 57.402 58.100 0.360 0.000 1.189 294 Y CB 0.726 39.339 38.460 0.254 0.000 1.262 294 Y HN 0.182 nan 8.280 nan 0.000 0.554 295 C N -1.650 118.010 119.300 0.600 0.000 2.969 295 C HA 0.564 5.020 4.460 -0.006 0.000 0.260 295 C C -0.425 174.759 174.990 0.323 0.000 1.618 295 C CA -0.819 58.505 59.018 0.511 0.000 1.774 295 C CB -1.991 25.943 27.740 0.324 0.000 3.063 295 C HN 0.116 nan 8.230 nan 0.000 0.506 296 F N 2.461 122.559 119.950 0.246 0.000 2.436 296 F HA 0.681 5.200 4.527 -0.012 0.000 0.340 296 F C 1.012 176.910 175.800 0.163 0.000 1.113 296 F CA 0.719 58.823 58.000 0.173 0.000 1.022 296 F CB 1.549 40.637 39.000 0.147 0.000 1.128 296 F HN 0.500 nan 8.300 nan 0.000 0.466 297 S N 0.860 116.706 115.700 0.244 0.000 3.914 297 S HA -0.179 4.287 4.470 -0.006 0.000 0.674 297 S C -0.863 173.824 174.600 0.145 0.000 1.528 297 S CA -0.633 57.676 58.200 0.183 0.000 1.636 297 S CB -0.424 62.882 63.200 0.177 0.000 0.356 297 S HN 0.674 nan 8.310 nan 0.000 1.280 298 E N 0.682 120.942 120.200 0.100 0.000 2.134 298 E HA 0.439 4.785 4.350 -0.006 0.000 0.278 298 E C -0.635 175.988 176.600 0.038 0.000 0.959 298 E CA -0.097 56.343 56.400 0.067 0.000 0.783 298 E CB 0.884 30.617 29.700 0.056 0.000 1.095 298 E HN 0.347 nan 8.360 nan 0.000 0.399 299 M N 2.206 121.811 119.600 0.009 0.000 2.149 299 M HA 0.287 4.763 4.480 -0.006 0.000 0.342 299 M C 0.956 177.246 176.300 -0.017 0.000 1.068 299 M CA -0.404 54.875 55.300 -0.035 0.000 0.991 299 M CB 1.710 34.227 32.600 -0.138 0.000 1.596 299 M HN 0.659 nan 8.290 nan 0.000 0.439 300 A N 4.793 127.611 122.820 -0.004 0.000 1.903 300 A HA -0.089 4.228 4.320 -0.006 0.000 0.219 300 A C -0.643 176.938 177.584 -0.006 0.000 1.191 300 A CA 1.831 53.874 52.037 0.010 0.000 0.638 300 A CB -1.708 17.302 19.000 0.016 0.000 0.823 300 A HN 0.665 nan 8.150 nan 0.000 0.451 301 P HA -0.091 nan 4.420 nan 0.000 0.218 301 P C 1.486 178.786 177.300 -0.000 0.000 1.148 301 P CA 1.329 64.423 63.100 -0.010 0.000 0.822 301 P CB -0.077 31.622 31.700 -0.001 0.000 0.784 302 V N -1.119 118.805 119.914 0.017 0.000 2.407 302 V HA -0.208 3.908 4.120 -0.006 0.000 0.245 302 V C 2.481 178.571 176.094 -0.006 0.000 1.041 302 V CA 1.663 64.001 62.300 0.063 0.000 1.040 302 V CB -1.495 30.392 31.823 0.106 0.000 0.671 302 V HN 0.188 nan 8.190 nan 0.000 0.455 303 C N 0.786 120.081 119.300 -0.009 0.000 2.413 303 C HA -0.126 4.330 4.460 -0.006 0.000 0.276 303 C C 3.141 178.110 174.990 -0.036 0.000 1.248 303 C CA 0.956 59.964 59.018 -0.016 0.000 1.742 303 C CB -1.374 26.375 27.740 0.015 0.000 2.017 303 C HN 0.623 nan 8.230 nan 0.000 0.481 304 A N 0.175 122.971 122.820 -0.040 0.000 1.902 304 A HA -0.086 4.230 4.320 -0.006 0.000 0.217 304 A C 2.307 179.821 177.584 -0.117 0.000 1.181 304 A CA 2.157 54.155 52.037 -0.065 0.000 0.623 304 A CB -0.726 18.235 19.000 -0.065 0.000 0.818 304 A HN 0.366 nan 8.150 nan 0.000 0.443 305 V N -0.519 119.292 119.914 -0.171 0.000 2.270 305 V HA -0.202 3.914 4.120 -0.006 0.000 0.245 305 V C 2.554 178.492 176.094 -0.261 0.000 1.043 305 V CA 2.008 64.126 62.300 -0.303 0.000 1.014 305 V CB -0.672 30.764 31.823 -0.646 0.000 0.645 305 V HN 0.359 nan 8.190 nan 0.000 0.447 306 V N 0.792 120.597 119.914 -0.181 0.000 2.548 306 V HA -0.090 4.026 4.120 -0.006 0.000 0.249 306 V C 2.567 178.591 176.094 -0.117 0.000 1.055 306 V CA 1.913 64.164 62.300 -0.082 0.000 1.065 306 V CB -1.147 30.669 31.823 -0.012 0.000 0.681 306 V HN 0.614 nan 8.190 nan 0.000 0.462 307 G N 0.029 108.763 108.800 -0.109 0.000 2.443 307 G HA2 -0.088 3.868 3.960 -0.006 0.000 0.219 307 G HA3 -0.088 3.868 3.960 -0.006 0.000 0.219 307 G C 1.569 176.392 174.900 -0.129 0.000 1.131 307 G CA 0.841 45.877 45.100 -0.107 0.000 0.775 307 G HN 0.567 nan 8.290 nan 0.000 0.547 308 G N 1.000 109.717 108.800 -0.137 0.000 2.394 308 G HA2 -0.085 3.872 3.960 -0.006 0.000 0.215 308 G HA3 -0.085 3.872 3.960 -0.006 0.000 0.215 308 G C 1.629 176.419 174.900 -0.182 0.000 1.165 308 G CA 0.653 45.669 45.100 -0.141 0.000 0.784 308 G HN 0.290 nan 8.290 nan 0.000 0.535 309 I N 0.469 120.895 120.570 -0.240 0.000 2.202 309 I HA -0.039 4.127 4.170 -0.006 0.000 0.242 309 I C 2.600 178.544 176.117 -0.288 0.000 1.091 309 I CA 0.660 61.763 61.300 -0.329 0.000 1.368 309 I CB -1.004 36.633 38.000 -0.606 0.000 1.058 309 I HN 0.121 nan 8.210 nan 0.000 0.410 310 L N 1.714 122.786 121.223 -0.252 0.000 1.994 310 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 310 L C 2.630 179.286 176.870 -0.356 0.000 1.071 310 L CA 2.299 56.975 54.840 -0.273 0.000 0.745 310 L CB -1.218 40.699 42.059 -0.236 0.000 0.892 310 L HN 0.198 nan 8.230 nan 0.000 0.431 311 A N -1.137 121.511 122.820 -0.286 0.000 1.948 311 A HA -0.327 3.989 4.320 -0.006 0.000 0.220 311 A C 2.330 179.750 177.584 -0.273 0.000 1.177 311 A CA 2.070 53.941 52.037 -0.277 0.000 0.636 311 A CB -0.747 18.148 19.000 -0.175 0.000 0.815 311 A HN 0.688 nan 8.150 nan 0.000 0.449 312 Q N -1.060 118.601 119.800 -0.230 0.000 2.119 312 Q HA -0.186 4.151 4.340 -0.006 0.000 0.201 312 Q C 1.820 177.659 176.000 -0.269 0.000 0.972 312 Q CA 1.444 57.129 55.803 -0.197 0.000 0.847 312 Q CB -0.031 28.613 28.738 -0.158 0.000 0.903 312 Q HN 0.625 nan 8.270 nan 0.000 0.433 313 E N 0.370 120.376 120.200 -0.324 0.000 2.072 313 E HA -0.121 4.225 4.350 -0.006 0.000 0.190 313 E C 2.025 178.399 176.600 -0.377 0.000 0.982 313 E CA 0.733 56.940 56.400 -0.322 0.000 0.803 313 E CB -0.144 29.427 29.700 -0.216 0.000 0.755 313 E HN 0.460 nan 8.360 nan 0.000 0.453 314 I N 0.629 120.801 120.570 -0.664 0.000 2.163 314 I HA -0.264 3.902 4.170 -0.006 0.000 0.243 314 I C 2.425 178.305 176.117 -0.394 0.000 1.085 314 I CA 0.861 61.690 61.300 -0.784 0.000 1.347 314 I CB -0.321 37.152 38.000 -0.879 0.000 1.044 314 I HN -0.064 nan 8.210 nan 0.000 0.408 315 V N 1.976 121.674 119.914 -0.360 0.000 2.332 315 V HA -0.305 3.812 4.120 -0.006 0.000 0.248 315 V C 2.514 178.380 176.094 -0.380 0.000 1.055 315 V CA 2.352 64.440 62.300 -0.353 0.000 1.038 315 V CB -0.880 30.736 31.823 -0.345 0.000 0.651 315 V HN 0.562 nan 8.190 nan 0.000 0.450 316 K N 0.915 121.118 120.400 -0.329 0.000 2.288 316 K HA 0.015 4.331 4.320 -0.006 0.000 0.201 316 K C 2.049 178.538 176.600 -0.185 0.000 1.048 316 K CA 1.418 57.535 56.287 -0.284 0.000 0.956 316 K CB -0.307 32.043 32.500 -0.249 0.000 0.746 316 K HN 0.360 nan 8.250 nan 0.000 0.461 317 A N 2.225 124.941 122.820 -0.174 0.000 1.897 317 A HA 0.022 4.339 4.320 -0.006 0.000 0.215 317 A C 2.232 179.848 177.584 0.052 0.000 1.181 317 A CA 0.775 52.754 52.037 -0.097 0.000 0.620 317 A CB -0.547 18.402 19.000 -0.085 0.000 0.821 317 A HN 0.245 nan 8.150 nan 0.000 0.443 318 L N 0.460 121.647 121.223 -0.059 0.000 2.083 318 L HA -0.155 4.182 4.340 -0.006 0.000 0.209 318 L C 2.812 179.622 176.870 -0.100 0.000 1.083 318 L CA 1.642 56.442 54.840 -0.068 0.000 0.752 318 L CB -0.335 41.649 42.059 -0.125 0.000 0.899 318 L HN 0.606 nan 8.230 nan 0.000 0.433 319 S N -1.546 114.047 115.700 -0.178 0.000 2.528 319 S HA -0.065 4.402 4.470 -0.006 0.000 0.219 319 S C 0.940 175.481 174.600 -0.097 0.000 0.985 319 S CA -0.188 57.888 58.200 -0.208 0.000 0.914 319 S CB 0.021 62.968 63.200 -0.422 0.000 0.776 319 S HN 0.485 nan 8.310 nan 0.000 0.526 320 Q N 0.183 119.979 119.800 -0.007 0.000 2.475 320 Q HA -0.140 4.196 4.340 -0.006 0.000 0.280 320 Q C -0.588 175.479 176.000 0.111 0.000 1.234 320 Q CA 0.453 56.308 55.803 0.087 0.000 0.873 320 Q CB -0.959 27.779 28.738 0.000 0.000 1.256 320 Q HN 0.430 nan 8.270 nan 0.000 0.475 321 R N 1.549 122.075 120.500 0.043 0.000 2.439 321 R HA 0.309 4.645 4.340 -0.006 0.000 0.310 321 R C -0.860 175.461 176.300 0.036 0.000 0.955 321 R CA -0.271 55.864 56.100 0.059 0.000 0.853 321 R CB 1.046 31.332 30.300 -0.023 0.000 1.171 321 R HN 0.237 nan 8.270 nan 0.000 0.449 322 D N 1.812 122.288 120.400 0.128 0.000 10.730 322 D HA -0.114 4.522 4.640 -0.006 0.000 0.336 322 D C -2.651 173.419 176.300 -0.383 0.000 3.136 322 D CA 0.012 54.020 54.000 0.013 0.000 2.711 322 D CB -0.156 40.630 40.800 -0.022 0.000 1.218 322 D HN 0.322 nan 8.370 nan 0.000 0.943 323 P HA 0.258 nan 4.420 nan 0.000 0.276 323 P C -2.487 174.534 177.300 -0.465 0.000 1.264 323 P CA -0.910 61.690 63.100 -0.834 0.000 0.769 323 P CB 0.255 31.831 31.700 -0.207 0.000 0.840 324 P HA 0.151 nan 4.420 nan 0.000 0.272 324 P C -0.347 176.906 177.300 -0.078 0.000 1.240 324 P CA 0.022 62.940 63.100 -0.303 0.000 0.791 324 P CB 0.235 31.779 31.700 -0.259 0.000 0.978 325 H N 0.606 119.684 119.070 0.013 0.000 2.690 325 H HA 0.211 4.761 4.556 -0.010 0.000 0.314 325 H C 0.401 175.793 175.328 0.107 0.000 1.069 325 H CA -0.351 55.727 56.048 0.049 0.000 1.436 325 H CB 0.397 30.194 29.762 0.058 0.000 1.462 325 H HN 0.246 nan 8.280 nan 0.000 0.511 326 N N 2.768 121.540 118.700 0.120 0.000 2.511 326 N HA 0.005 4.741 4.740 -0.006 0.000 0.249 326 N C -0.568 174.961 175.510 0.032 0.000 0.971 326 N CA -0.478 52.514 53.050 -0.098 0.000 0.938 326 N CB 0.636 38.789 38.487 -0.557 0.000 1.131 326 N HN 0.797 nan 8.380 nan 0.000 0.505 327 N N 2.804 121.586 118.700 0.138 0.000 2.036 327 N HA 0.110 4.847 4.740 -0.006 0.000 0.228 327 N C -0.931 174.571 175.510 -0.013 0.000 1.368 327 N CA -0.079 52.998 53.050 0.044 0.000 0.846 327 N CB 0.006 38.468 38.487 -0.043 0.000 1.145 327 N HN 0.156 nan 8.380 nan 0.000 0.502 328 F N 0.711 120.798 119.950 0.228 0.000 2.522 328 F HA 0.609 5.128 4.527 -0.013 0.000 0.324 328 F C -0.950 174.936 175.800 0.143 0.000 1.077 328 F CA -1.270 56.848 58.000 0.196 0.000 0.944 328 F CB 2.006 41.146 39.000 0.233 0.000 1.175 328 F HN -0.138 nan 8.300 nan 0.000 0.468 329 F N 3.777 123.767 119.950 0.066 0.000 2.539 329 F HA 0.646 5.152 4.527 -0.035 0.000 0.318 329 F C -2.039 173.731 175.800 -0.049 0.000 1.135 329 F CA -1.341 56.702 58.000 0.072 0.000 0.915 329 F CB 0.878 39.936 39.000 0.095 0.000 1.176 329 F HN 0.232 nan 8.300 nan 0.000 0.440 330 F N 7.223 126.917 119.950 -0.427 0.000 2.467 330 F HA 0.450 4.971 4.527 -0.010 0.000 0.336 330 F C -0.971 174.558 175.800 -0.452 0.000 1.123 330 F CA -0.912 56.960 58.000 -0.212 0.000 0.964 330 F CB 1.593 40.598 39.000 0.007 0.000 1.136 330 F HN 0.388 nan 8.300 nan 0.000 0.447 331 F N 3.566 123.411 119.950 -0.175 0.000 2.443 331 F HA 0.462 4.976 4.527 -0.022 0.000 0.335 331 F C -0.642 175.210 175.800 0.086 0.000 1.104 331 F CA -0.914 57.028 58.000 -0.097 0.000 1.013 331 F CB 1.070 40.109 39.000 0.065 0.000 1.136 331 F HN 0.354 nan 8.300 nan 0.000 0.470 332 D N 3.763 123.645 120.400 -0.864 0.000 2.446 332 D HA 0.252 4.888 4.640 -0.006 0.000 0.251 332 D C 0.889 176.479 176.300 -1.183 0.000 1.137 332 D CA -0.172 53.345 54.000 -0.805 0.000 0.890 332 D CB 1.486 42.083 40.800 -0.338 0.000 1.071 332 D HN 0.813 nan 8.370 nan 0.000 0.528 333 G N 2.776 110.916 108.800 -1.100 0.000 2.598 333 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.215 333 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.215 333 G C 1.322 176.147 174.900 -0.124 0.000 1.131 333 G CA 0.286 45.096 45.100 -0.483 0.000 0.785 333 G HN 0.410 nan 8.290 nan 0.000 0.539 334 M N -0.275 119.157 119.600 -0.280 0.000 2.334 334 M HA 0.152 4.628 4.480 -0.006 0.000 0.266 334 M C 1.998 178.156 176.300 -0.236 0.000 1.082 334 M CA 1.080 56.191 55.300 -0.315 0.000 1.141 334 M CB -0.135 32.123 32.600 -0.570 0.000 1.380 334 M HN 0.157 nan 8.290 nan 0.000 0.440 335 K N -0.944 119.311 120.400 -0.240 0.000 2.380 335 K HA 0.250 4.566 4.320 -0.006 0.000 0.198 335 K C 0.793 177.333 176.600 -0.101 0.000 1.070 335 K CA 0.478 56.673 56.287 -0.154 0.000 1.040 335 K CB 0.798 33.215 32.500 -0.139 0.000 0.903 335 K HN 0.408 nan 8.250 nan 0.000 0.549 336 G N 2.497 111.214 108.800 -0.138 0.000 2.160 336 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.244 336 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.244 336 G C -0.547 174.388 174.900 0.058 0.000 1.022 336 G CA -0.217 44.888 45.100 0.009 0.000 0.741 336 G HN 0.197 nan 8.290 nan 0.000 0.508 337 N N 0.466 119.132 118.700 -0.056 0.000 2.438 337 N HA 0.583 5.319 4.740 -0.006 0.000 0.282 337 N C 0.333 175.920 175.510 0.129 0.000 1.037 337 N CA 0.637 53.703 53.050 0.027 0.000 0.942 337 N CB 1.650 40.120 38.487 -0.028 0.000 1.136 337 N HN 0.536 nan 8.380 nan 0.000 0.481 338 G N 2.084 111.017 108.800 0.221 0.000 2.814 338 G HA2 0.573 4.529 3.960 -0.006 0.000 0.300 338 G HA3 0.573 4.529 3.960 -0.006 0.000 0.300 338 G C -0.398 174.597 174.900 0.158 0.000 1.406 338 G CA -0.341 44.922 45.100 0.272 0.000 1.041 338 G HN 0.465 nan 8.290 nan 0.000 0.532 339 I N 1.703 122.241 120.570 -0.053 0.000 2.441 339 I HA 0.358 4.524 4.170 -0.006 0.000 0.295 339 I C -0.333 175.886 176.117 0.171 0.000 0.994 339 I CA -1.186 60.166 61.300 0.086 0.000 1.144 339 I CB 2.548 40.603 38.000 0.091 0.000 1.314 339 I HN 0.031 nan 8.210 nan 0.000 0.445 340 V N 5.791 125.825 119.914 0.201 0.000 2.347 340 V HA 0.332 4.448 4.120 -0.006 0.000 0.280 340 V C -0.104 176.123 176.094 0.221 0.000 1.021 340 V CA -0.556 61.882 62.300 0.231 0.000 0.847 340 V CB 1.176 33.058 31.823 0.099 0.000 0.990 340 V HN 0.619 nan 8.190 nan 0.000 0.444 341 E N 2.263 122.656 120.200 0.322 0.000 2.195 341 E HA 0.336 4.682 4.350 -0.006 0.000 0.271 341 E C -0.965 175.810 176.600 0.292 0.000 0.923 341 E CA -0.442 56.118 56.400 0.268 0.000 0.790 341 E CB 2.450 32.314 29.700 0.274 0.000 1.155 341 E HN 0.640 nan 8.360 nan 0.000 0.402 342 C N 5.444 124.849 119.300 0.175 0.000 2.242 342 C HA 0.491 4.948 4.460 -0.006 0.000 0.317 342 C C -0.514 174.550 174.990 0.124 0.000 1.087 342 C CA -0.401 58.707 59.018 0.150 0.000 1.535 342 C CB -1.694 26.077 27.740 0.052 0.000 1.893 342 C HN 0.491 nan 8.230 nan 0.000 0.426 343 L N 5.619 126.979 121.223 0.228 0.000 2.334 343 L HA 0.777 5.113 4.340 -0.006 0.000 0.276 343 L C 1.095 178.070 176.870 0.174 0.000 1.014 343 L CA 0.414 55.304 54.840 0.084 0.000 0.815 343 L CB 1.728 43.695 42.059 -0.153 0.000 1.268 343 L HN 0.838 nan 8.230 nan 0.000 0.428 344 G N 2.084 110.902 108.800 0.030 0.000 3.435 344 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.197 344 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.197 344 G C -2.292 172.602 174.900 -0.010 0.000 1.497 344 G CA -0.597 44.538 45.100 0.058 0.000 1.043 344 G HN 0.516 nan 8.290 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 345 P CB 0.000 31.688 31.700 -0.021 0.000 0.726