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 2j5b_1_B DATA FIRST_RESID -1 DATA SEQUENCE TNNEHRLTQL LSIAEECETL DRLKQLVDSG RIFTAYNGFE PSGRIHIAQA DATA SEQUENCE LITVMNTNNM IECGGQMIIY IADWFAKMNL KMNGDINKIR ELGRYFIEVF DATA SEQUENCE KACGINLDGT RFIWASEFIA SNPSYIERML DIAEFSTISR VKXXXXXXXX DATA SEQUENCE XXXXXXXXXX IFYPCMQAAD VFELVPEGID ICQLGIDQRK VNMLAIEYAN DATA SEQUENCE DRGLKIPISL SHHMLMSLSG PKKKMSKSDP QGAIFMDDTE QEVSEKISRA DATA SEQUENCE YCTDETFDNP IFEYIKYLLL RWFGTLNLCG KIYTDIESIQ EDFSSMNKRE DATA SEQUENCE LKTDVANYIN TIIDLVREHF KKPELSELLS NVKSYQQPS 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 -1 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.620 174.700 -0.134 0.000 1.109 -1 T CA 0.000 62.030 62.100 -0.117 0.000 1.349 -1 T CB 0.000 68.820 68.868 -0.079 0.000 0.612 0 N N 2.007 120.723 118.700 0.028 0.000 2.223 0 N HA 0.012 4.751 4.740 -0.002 0.000 0.185 0 N C 1.477 177.025 175.510 0.064 0.000 1.016 0 N CA 1.864 54.991 53.050 0.129 0.000 0.863 0 N CB -0.151 38.394 38.487 0.095 0.000 0.983 0 N HN 0.368 nan 8.380 nan 0.000 0.429 1 N N 0.299 119.001 118.700 0.004 0.000 2.457 1 N HA -0.058 4.681 4.740 -0.002 0.000 0.180 1 N C 0.923 176.409 175.510 -0.041 0.000 1.050 1 N CA 0.548 53.595 53.050 -0.004 0.000 0.906 1 N CB 0.022 38.502 38.487 -0.011 0.000 0.968 1 N HN 0.558 nan 8.380 nan 0.000 0.445 2 E N -0.121 120.009 120.200 -0.116 0.000 2.076 2 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 2 E C 1.465 177.977 176.600 -0.147 0.000 0.979 2 E CA 0.607 56.905 56.400 -0.170 0.000 0.807 2 E CB 0.005 29.539 29.700 -0.278 0.000 0.761 2 E HN 0.426 nan 8.360 nan 0.000 0.454 3 H N 0.973 120.042 119.070 -0.002 0.000 2.299 3 H HA 0.011 4.566 4.556 -0.002 0.000 0.302 3 H C 2.222 177.551 175.328 0.002 0.000 1.078 3 H CA 1.143 57.191 56.048 -0.001 0.000 1.323 3 H CB -0.179 29.582 29.762 -0.001 0.000 1.381 3 H HN 0.056 nan 8.280 nan 0.000 0.498 4 R N 0.163 120.743 120.500 0.134 0.000 2.117 4 R HA -0.155 4.184 4.340 -0.002 0.000 0.243 4 R C 2.416 178.745 176.300 0.047 0.000 1.143 4 R CA 1.288 57.439 56.100 0.086 0.000 0.968 4 R CB -0.369 29.980 30.300 0.082 0.000 0.863 4 R HN 0.118 nan 8.270 nan 0.000 0.444 5 L N 0.752 121.985 121.223 0.017 0.000 2.027 5 L HA -0.153 4.186 4.340 -0.002 0.000 0.206 5 L C 2.472 179.342 176.870 0.000 0.000 1.074 5 L CA 2.404 57.237 54.840 -0.012 0.000 0.745 5 L CB -0.923 41.116 42.059 -0.033 0.000 0.898 5 L HN 0.308 nan 8.230 nan 0.000 0.433 6 T N -3.504 111.058 114.554 0.014 0.000 2.788 6 T HA -0.234 4.115 4.350 -0.002 0.000 0.268 6 T C 1.847 176.564 174.700 0.028 0.000 1.044 6 T CA 1.458 63.571 62.100 0.022 0.000 1.139 6 T CB -0.475 68.417 68.868 0.039 0.000 0.867 6 T HN 0.480 nan 8.240 nan 0.000 0.454 7 Q N 0.712 120.536 119.800 0.039 0.000 1.967 7 Q HA -0.007 4.332 4.340 -0.002 0.000 0.202 7 Q C 2.556 178.571 176.000 0.025 0.000 0.985 7 Q CA 1.781 57.603 55.803 0.031 0.000 0.839 7 Q CB -0.459 28.302 28.738 0.038 0.000 0.906 7 Q HN 0.555 nan 8.270 nan 0.000 0.423 8 L N 0.601 121.841 121.223 0.028 0.000 2.129 8 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 8 L C 2.288 179.166 176.870 0.014 0.000 1.087 8 L CA 0.867 55.722 54.840 0.024 0.000 0.757 8 L CB -0.348 41.716 42.059 0.007 0.000 0.896 8 L HN 0.261 nan 8.230 nan 0.000 0.434 9 L N -0.917 120.311 121.223 0.009 0.000 2.418 9 L HA -0.058 4.281 4.340 -0.002 0.000 0.218 9 L C 2.680 179.564 176.870 0.024 0.000 1.125 9 L CA 0.733 55.580 54.840 0.012 0.000 0.835 9 L CB -0.255 41.806 42.059 0.004 0.000 0.953 9 L HN 0.349 nan 8.230 nan 0.000 0.454 10 S N 0.537 116.251 115.700 0.023 0.000 2.423 10 S HA -0.159 4.310 4.470 -0.002 0.000 0.231 10 S C 1.859 176.482 174.600 0.037 0.000 1.014 10 S CA 0.966 59.180 58.200 0.023 0.000 0.965 10 S CB -0.547 62.661 63.200 0.013 0.000 0.785 10 S HN 0.602 nan 8.310 nan 0.000 0.495 11 I N -0.492 120.103 120.570 0.041 0.000 2.876 11 I HA 0.400 4.569 4.170 -0.002 0.000 0.264 11 I C 0.998 177.176 176.117 0.101 0.000 1.204 11 I CA 0.014 61.350 61.300 0.060 0.000 1.485 11 I CB -0.400 37.624 38.000 0.040 0.000 1.103 11 I HN 0.304 nan 8.210 nan 0.000 0.446 12 A N 1.269 124.139 122.820 0.083 0.000 2.293 12 A HA 0.305 4.624 4.320 -0.002 0.000 0.302 12 A C 0.961 178.603 177.584 0.096 0.000 1.119 12 A CA -0.365 51.726 52.037 0.089 0.000 0.823 12 A CB 0.999 20.028 19.000 0.049 0.000 1.097 12 A HN 0.450 nan 8.150 nan 0.000 0.491 13 E N 0.117 120.377 120.200 0.100 0.000 2.389 13 E HA 0.099 4.448 4.350 -0.002 0.000 0.199 13 E C -0.164 176.474 176.600 0.064 0.000 0.978 13 E CA 0.421 56.885 56.400 0.106 0.000 0.912 13 E CB 0.248 30.031 29.700 0.139 0.000 0.907 13 E HN 0.781 nan 8.360 nan 0.000 0.494 14 E N -0.293 119.930 120.200 0.039 0.000 2.356 14 E HA 0.364 4.713 4.350 -0.002 0.000 0.275 14 E C -1.928 174.677 176.600 0.007 0.000 0.904 14 E CA -0.711 55.701 56.400 0.019 0.000 0.757 14 E CB 2.494 32.199 29.700 0.008 0.000 1.232 14 E HN 0.048 nan 8.360 nan 0.000 0.442 15 C N 2.186 121.488 119.300 0.003 0.000 2.642 15 C HA 0.315 4.774 4.460 -0.002 0.000 0.344 15 C C -0.982 174.003 174.990 -0.008 0.000 1.110 15 C CA -0.620 58.394 59.018 -0.007 0.000 1.298 15 C CB 1.011 28.746 27.740 -0.009 0.000 1.827 15 C HN 0.670 nan 8.230 nan 0.000 0.467 16 E N 3.931 124.124 120.200 -0.012 0.000 1.985 16 E HA 0.247 4.596 4.350 -0.002 0.000 0.268 16 E C 0.627 177.219 176.600 -0.012 0.000 1.219 16 E CA 1.230 57.626 56.400 -0.008 0.000 0.942 16 E CB 0.280 29.977 29.700 -0.006 0.000 1.045 16 E HN 1.272 nan 8.360 nan 0.000 0.413 17 T N 0.416 114.965 114.554 -0.009 0.000 0.673 17 T HA -0.245 4.104 4.350 -0.002 0.000 0.759 17 T C 0.666 175.353 174.700 -0.022 0.000 0.990 17 T CA 0.560 62.652 62.100 -0.012 0.000 4.006 17 T CB -1.034 67.827 68.868 -0.011 0.000 2.263 17 T HN 0.535 nan 8.240 nan 0.000 0.391 18 L N 2.103 123.314 121.223 -0.020 0.000 2.201 18 L HA 0.005 4.344 4.340 -0.002 0.000 0.212 18 L C 2.545 179.394 176.870 -0.035 0.000 1.105 18 L CA 1.828 56.651 54.840 -0.028 0.000 0.775 18 L CB -0.380 41.667 42.059 -0.021 0.000 0.913 18 L HN 0.947 nan 8.230 nan 0.000 0.440 19 D N 0.546 120.929 120.400 -0.028 0.000 2.108 19 D HA -0.288 4.351 4.640 -0.002 0.000 0.190 19 D C 2.155 178.432 176.300 -0.038 0.000 0.995 19 D CA 1.747 55.730 54.000 -0.029 0.000 0.834 19 D CB 0.015 40.803 40.800 -0.021 0.000 0.967 19 D HN 0.267 nan 8.370 nan 0.000 0.446 20 R N -0.004 120.474 120.500 -0.037 0.000 2.103 20 R HA -0.095 4.244 4.340 -0.002 0.000 0.242 20 R C 2.550 178.808 176.300 -0.071 0.000 1.142 20 R CA 0.839 56.912 56.100 -0.045 0.000 0.960 20 R CB -0.415 29.863 30.300 -0.037 0.000 0.858 20 R HN 0.294 nan 8.270 nan 0.000 0.439 21 L N 0.711 121.886 121.223 -0.079 0.000 2.093 21 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 21 L C 2.385 179.185 176.870 -0.117 0.000 1.085 21 L CA 1.389 56.158 54.840 -0.118 0.000 0.755 21 L CB -0.190 41.808 42.059 -0.102 0.000 0.904 21 L HN 0.180 nan 8.230 nan 0.000 0.435 22 K N -0.408 119.945 120.400 -0.079 0.000 2.057 22 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 22 K C 2.005 178.566 176.600 -0.066 0.000 1.049 22 K CA 1.561 57.808 56.287 -0.067 0.000 0.931 22 K CB 0.028 32.499 32.500 -0.048 0.000 0.714 22 K HN 0.468 nan 8.250 nan 0.000 0.440 23 Q N 0.376 120.139 119.800 -0.061 0.000 2.084 23 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 23 Q C 2.174 178.137 176.000 -0.062 0.000 0.978 23 Q CA 1.219 56.992 55.803 -0.050 0.000 0.844 23 Q CB -0.191 28.523 28.738 -0.041 0.000 0.898 23 Q HN 0.224 nan 8.270 nan 0.000 0.426 24 L N 0.534 121.698 121.223 -0.099 0.000 2.046 24 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 24 L C 2.119 178.910 176.870 -0.132 0.000 1.077 24 L CA 1.484 56.243 54.840 -0.135 0.000 0.747 24 L CB -0.429 41.481 42.059 -0.249 0.000 0.896 24 L HN -0.006 nan 8.230 nan 0.000 0.432 25 V N -0.281 119.543 119.914 -0.149 0.000 2.358 25 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 25 V C 2.214 178.293 176.094 -0.026 0.000 1.047 25 V CA 1.824 64.071 62.300 -0.089 0.000 1.035 25 V CB -0.804 30.967 31.823 -0.086 0.000 0.658 25 V HN 0.428 nan 8.190 nan 0.000 0.452 26 D N 0.490 120.869 120.400 -0.034 0.000 2.144 26 D HA -0.121 4.518 4.640 -0.002 0.000 0.200 26 D C 2.429 178.727 176.300 -0.004 0.000 0.978 26 D CA 1.678 55.668 54.000 -0.017 0.000 0.833 26 D CB -0.396 40.390 40.800 -0.024 0.000 0.961 26 D HN 0.575 nan 8.370 nan 0.000 0.470 27 S N -0.079 115.618 115.700 -0.005 0.000 2.420 27 S HA -0.097 4.372 4.470 -0.002 0.000 0.237 27 S C 1.963 176.579 174.600 0.026 0.000 1.023 27 S CA 1.512 59.717 58.200 0.009 0.000 0.991 27 S CB -0.694 62.511 63.200 0.009 0.000 0.792 27 S HN 0.380 nan 8.310 nan 0.000 0.488 28 G N 1.807 110.630 108.800 0.039 0.000 2.166 28 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.260 28 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.260 28 G C 0.063 175.008 174.900 0.074 0.000 0.986 28 G CA 0.490 45.625 45.100 0.058 0.000 0.683 28 G HN 1.096 nan 8.290 nan 0.000 0.527 29 R N -0.229 120.324 120.500 0.089 0.000 2.500 29 R HA 0.681 5.020 4.340 -0.002 0.000 0.277 29 R C 0.683 177.069 176.300 0.143 0.000 1.026 29 R CA -1.182 54.971 56.100 0.088 0.000 1.058 29 R CB 0.967 31.309 30.300 0.069 0.000 1.078 29 R HN 0.036 nan 8.270 nan 0.000 0.509 30 I N 3.642 124.254 120.570 0.070 0.000 2.775 30 I HA -0.001 4.168 4.170 -0.002 0.000 0.290 30 I C 0.293 176.461 176.117 0.085 0.000 1.203 30 I CA 0.521 61.823 61.300 0.004 0.000 1.433 30 I CB -1.037 36.934 38.000 -0.049 0.000 1.354 30 I HN 0.694 nan 8.210 nan 0.000 0.579 31 F N 2.700 122.640 119.950 -0.017 0.000 2.620 31 F HA 0.809 5.335 4.527 -0.002 0.000 0.320 31 F C -0.195 175.590 175.800 -0.024 0.000 1.069 31 F CA -1.016 56.974 58.000 -0.018 0.000 0.953 31 F CB 1.393 40.383 39.000 -0.016 0.000 1.322 31 F HN 0.461 nan 8.300 nan 0.000 0.479 32 T N -0.306 114.367 114.554 0.199 0.000 2.908 32 T HA 0.920 5.269 4.350 -0.002 0.000 0.290 32 T C -0.815 173.999 174.700 0.190 0.000 1.034 32 T CA -0.460 61.685 62.100 0.074 0.000 1.010 32 T CB 1.515 70.391 68.868 0.014 0.000 1.068 32 T HN 1.405 nan 8.240 nan 0.000 0.481 33 A N 1.575 124.465 122.820 0.116 0.000 2.515 33 A HA 0.893 5.212 4.320 -0.002 0.000 0.296 33 A C -1.526 176.132 177.584 0.123 0.000 1.094 33 A CA -1.088 51.033 52.037 0.140 0.000 0.718 33 A CB 1.476 20.564 19.000 0.146 0.000 1.307 33 A HN 1.516 nan 8.150 nan 0.000 0.408 34 Y N 0.897 121.165 120.300 -0.053 0.000 2.597 34 Y HA 0.776 5.325 4.550 -0.002 0.000 0.340 34 Y C -1.255 174.624 175.900 -0.036 0.000 1.097 34 Y CA -1.214 56.841 58.100 -0.075 0.000 1.037 34 Y CB 1.500 39.881 38.460 -0.131 0.000 1.305 34 Y HN 0.775 nan 8.280 nan 0.000 0.463 35 N N 1.128 119.550 118.700 -0.463 0.000 2.308 35 N HA 0.627 5.366 4.740 -0.002 0.000 0.283 35 N C -1.673 173.775 175.510 -0.104 0.000 1.105 35 N CA -0.219 52.548 53.050 -0.472 0.000 0.840 35 N CB 2.506 40.891 38.487 -0.169 0.000 1.633 35 N HN 1.262 nan 8.380 nan 0.000 0.476 36 G N 0.900 109.683 108.800 -0.028 0.000 2.574 36 G HA2 0.784 4.743 3.960 -0.002 0.000 0.299 36 G HA3 0.784 4.743 3.960 -0.002 0.000 0.299 36 G C -1.560 173.460 174.900 0.199 0.000 1.298 36 G CA -0.663 44.533 45.100 0.160 0.000 0.952 36 G HN 0.528 nan 8.290 nan 0.000 0.477 37 F N -1.509 118.466 119.950 0.041 0.000 2.678 37 F HA 0.678 5.204 4.527 -0.001 0.000 0.308 37 F C -0.875 174.899 175.800 -0.044 0.000 1.118 37 F CA -1.367 56.659 58.000 0.044 0.000 0.959 37 F CB 1.397 40.494 39.000 0.163 0.000 1.305 37 F HN 0.416 nan 8.300 nan 0.000 0.443 38 E N 3.220 123.475 120.200 0.092 0.000 2.146 38 E HA 0.366 4.715 4.350 -0.002 0.000 0.282 38 E C -2.575 174.046 176.600 0.035 0.000 0.989 38 E CA -1.890 54.501 56.400 -0.015 0.000 0.799 38 E CB 1.247 30.978 29.700 0.052 0.000 1.088 38 E HN 0.338 nan 8.360 nan 0.000 0.397 39 P HA -0.081 nan 4.420 nan 0.000 0.267 39 P C -0.752 176.448 177.300 -0.167 0.000 1.200 39 P CA 0.295 63.162 63.100 -0.388 0.000 0.772 39 P CB 0.705 32.250 31.700 -0.258 0.000 0.855 40 S N 0.037 115.674 115.700 -0.104 0.000 2.685 40 S HA 0.586 5.055 4.470 -0.002 0.000 0.282 40 S C 1.354 176.108 174.600 0.257 0.000 1.159 40 S CA -0.223 58.063 58.200 0.144 0.000 0.833 40 S CB 1.136 64.483 63.200 0.244 0.000 1.151 40 S HN 0.425 nan 8.310 nan 0.000 0.485 41 G N 0.423 109.323 108.800 0.167 0.000 2.469 41 G HA2 0.026 3.985 3.960 -0.002 0.000 0.219 41 G HA3 0.026 3.985 3.960 -0.002 0.000 0.219 41 G C 0.436 175.411 174.900 0.124 0.000 1.150 41 G CA 0.603 45.775 45.100 0.119 0.000 0.763 41 G HN 0.784 nan 8.290 nan 0.000 0.561 42 R N -1.293 119.304 120.500 0.162 0.000 2.771 42 R HA 0.631 4.970 4.340 -0.002 0.000 0.274 42 R C -1.472 175.004 176.300 0.293 0.000 0.987 42 R CA -0.864 55.299 56.100 0.106 0.000 0.908 42 R CB 2.345 32.405 30.300 -0.401 0.000 1.213 42 R HN 0.126 nan 8.270 nan 0.000 0.468 43 I N 1.636 122.291 120.570 0.140 0.000 2.378 43 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 43 I C -0.597 175.636 176.117 0.194 0.000 0.992 43 I CA -0.833 60.410 61.300 -0.095 0.000 1.154 43 I CB 0.819 38.236 38.000 -0.971 0.000 1.315 43 I HN 0.591 nan 8.210 nan 0.000 0.448 44 H N 6.089 125.192 119.070 0.055 0.000 2.790 44 H HA 0.071 4.626 4.556 -0.001 0.000 0.358 44 H C 1.004 176.236 175.328 -0.161 0.000 1.103 44 H CA 0.419 56.394 56.048 -0.122 0.000 1.426 44 H CB 1.137 30.814 29.762 -0.142 0.000 1.424 44 H HN 0.656 nan 8.280 nan 0.000 0.599 45 I N 1.532 122.044 120.570 -0.097 0.000 2.361 45 I HA -0.265 3.904 4.170 -0.002 0.000 0.251 45 I C 2.018 178.051 176.117 -0.141 0.000 1.133 45 I CA 1.467 62.692 61.300 -0.125 0.000 1.413 45 I CB -0.170 37.767 38.000 -0.104 0.000 1.073 45 I HN 0.758 nan 8.210 nan 0.000 0.424 46 A N 0.084 122.830 122.820 -0.124 0.000 1.858 46 A HA -0.319 4.000 4.320 -0.002 0.000 0.216 46 A C 2.320 179.832 177.584 -0.119 0.000 1.190 46 A CA 2.059 53.999 52.037 -0.161 0.000 0.617 46 A CB -0.900 18.003 19.000 -0.162 0.000 0.827 46 A HN 0.638 nan 8.150 nan 0.000 0.443 47 Q N -0.616 119.146 119.800 -0.062 0.000 2.050 47 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 47 Q C 2.216 178.214 176.000 -0.004 0.000 0.980 47 Q CA 1.737 57.518 55.803 -0.036 0.000 0.840 47 Q CB -0.363 28.373 28.738 -0.003 0.000 0.898 47 Q HN 0.598 nan 8.270 nan 0.000 0.424 48 A N 0.932 123.736 122.820 -0.026 0.000 1.858 48 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 48 A C 2.075 179.679 177.584 0.035 0.000 1.190 48 A CA 1.501 53.572 52.037 0.058 0.000 0.617 48 A CB -0.819 18.105 19.000 -0.126 0.000 0.827 48 A HN 0.456 nan 8.150 nan 0.000 0.443 49 L N -0.772 120.391 121.223 -0.099 0.000 2.056 49 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 49 L C 2.521 179.394 176.870 0.005 0.000 1.078 49 L CA 1.165 55.951 54.840 -0.091 0.000 0.749 49 L CB -0.643 41.251 42.059 -0.275 0.000 0.901 49 L HN 0.351 nan 8.230 nan 0.000 0.433 50 I N -0.252 120.258 120.570 -0.100 0.000 2.286 50 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 50 I C 2.500 178.502 176.117 -0.191 0.000 1.115 50 I CA 1.366 62.556 61.300 -0.184 0.000 1.392 50 I CB -0.429 37.340 38.000 -0.386 0.000 1.065 50 I HN 0.256 nan 8.210 nan 0.000 0.418 51 T N 0.293 114.743 114.554 -0.173 0.000 2.821 51 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 51 T C 1.997 176.557 174.700 -0.233 0.000 1.046 51 T CA 1.123 63.078 62.100 -0.242 0.000 1.139 51 T CB -0.146 68.490 68.868 -0.387 0.000 0.871 51 T HN 0.102 nan 8.240 nan 0.000 0.454 52 V N 1.428 121.273 119.914 -0.115 0.000 2.323 52 V HA -0.113 4.006 4.120 -0.002 0.000 0.244 52 V C 2.472 178.554 176.094 -0.019 0.000 1.041 52 V CA 1.517 63.801 62.300 -0.027 0.000 1.025 52 V CB -0.520 31.406 31.823 0.172 0.000 0.656 52 V HN 0.478 nan 8.190 nan 0.000 0.451 53 M N -0.096 119.520 119.600 0.027 0.000 2.086 53 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 53 M C 2.049 178.313 176.300 -0.061 0.000 1.067 53 M CA 2.043 57.327 55.300 -0.026 0.000 1.116 53 M CB -0.748 31.863 32.600 0.018 0.000 1.348 53 M HN 0.448 nan 8.290 nan 0.000 0.407 54 N N -0.606 118.050 118.700 -0.072 0.000 2.120 54 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 54 N C 1.566 177.036 175.510 -0.067 0.000 1.024 54 N CA 1.640 54.652 53.050 -0.064 0.000 0.852 54 N CB -0.136 38.307 38.487 -0.074 0.000 1.003 54 N HN 0.307 nan 8.380 nan 0.000 0.424 55 T N 1.074 115.567 114.554 -0.102 0.000 2.622 55 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 55 T C 1.480 176.123 174.700 -0.095 0.000 1.047 55 T CA 1.186 63.217 62.100 -0.114 0.000 1.159 55 T CB -0.482 68.289 68.868 -0.162 0.000 0.863 55 T HN 0.330 nan 8.240 nan 0.000 0.422 56 N N 0.840 119.484 118.700 -0.093 0.000 2.272 56 N HA -0.082 4.657 4.740 -0.002 0.000 0.185 56 N C 1.829 177.293 175.510 -0.077 0.000 1.014 56 N CA 0.868 53.864 53.050 -0.090 0.000 0.870 56 N CB -0.173 38.250 38.487 -0.105 0.000 0.975 56 N HN 0.488 nan 8.380 nan 0.000 0.433 57 N N 0.138 118.801 118.700 -0.062 0.000 2.171 57 N HA -0.027 4.712 4.740 -0.002 0.000 0.184 57 N C 1.665 177.172 175.510 -0.004 0.000 1.021 57 N CA 0.657 53.686 53.050 -0.034 0.000 0.854 57 N CB 0.124 38.598 38.487 -0.022 0.000 0.994 57 N HN 0.136 nan 8.380 nan 0.000 0.426 58 M N 1.018 120.617 119.600 -0.001 0.000 2.065 58 M HA -0.149 4.330 4.480 -0.002 0.000 0.259 58 M C 2.136 178.398 176.300 -0.064 0.000 1.069 58 M CA 1.375 56.696 55.300 0.034 0.000 1.110 58 M CB -1.267 31.339 32.600 0.010 0.000 1.328 58 M HN 0.182 nan 8.290 nan 0.000 0.405 59 I N 0.198 120.704 120.570 -0.106 0.000 2.118 59 I HA -0.318 3.851 4.170 -0.002 0.000 0.241 59 I C 2.341 178.399 176.117 -0.098 0.000 1.070 59 I CA 1.553 62.772 61.300 -0.135 0.000 1.327 59 I CB -0.620 37.311 38.000 -0.114 0.000 1.034 59 I HN 0.394 nan 8.210 nan 0.000 0.405 60 E N 0.052 120.215 120.200 -0.062 0.000 2.130 60 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 60 E C 1.953 178.547 176.600 -0.011 0.000 0.998 60 E CA 1.433 57.808 56.400 -0.041 0.000 0.806 60 E CB -0.232 29.445 29.700 -0.038 0.000 0.738 60 E HN 0.543 nan 8.360 nan 0.000 0.459 61 C N 0.447 119.760 119.300 0.022 0.000 2.551 61 C HA 0.224 4.683 4.460 -0.002 0.000 0.284 61 C C 1.510 176.573 174.990 0.122 0.000 1.329 61 C CA 0.440 59.517 59.018 0.100 0.000 1.683 61 C CB -1.245 26.603 27.740 0.180 0.000 1.730 61 C HN 0.694 nan 8.230 nan 0.000 0.591 62 G N 0.186 108.966 108.800 -0.032 0.000 2.130 62 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.216 62 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.216 62 G C 0.219 174.824 174.900 -0.493 0.000 0.999 62 G CA -0.003 45.026 45.100 -0.118 0.000 0.686 62 G HN 0.799 nan 8.290 nan 0.000 0.515 63 G N -1.605 106.739 108.800 -0.761 0.000 2.735 63 G HA2 0.684 4.643 3.960 -0.002 0.000 0.301 63 G HA3 0.684 4.643 3.960 -0.002 0.000 0.301 63 G C -0.792 173.768 174.900 -0.567 0.000 1.279 63 G CA -0.476 43.865 45.100 -1.265 0.000 1.019 63 G HN 0.237 nan 8.290 nan 0.000 0.497 64 Q N -0.432 119.095 119.800 -0.455 0.000 2.353 64 Q HA 0.531 4.870 4.340 -0.002 0.000 0.268 64 Q C -0.960 174.933 176.000 -0.178 0.000 1.045 64 Q CA -0.781 54.875 55.803 -0.245 0.000 0.811 64 Q CB 2.359 30.988 28.738 -0.182 0.000 1.305 64 Q HN 0.515 nan 8.270 nan 0.000 0.447 65 M N 2.876 122.382 119.600 -0.156 0.000 2.404 65 M HA 0.514 4.993 4.480 -0.002 0.000 0.338 65 M C -1.389 174.825 176.300 -0.142 0.000 1.150 65 M CA -0.412 54.810 55.300 -0.130 0.000 1.016 65 M CB 0.990 33.500 32.600 -0.150 0.000 1.672 65 M HN 0.433 nan 8.290 nan 0.000 0.448 66 I N 6.052 126.571 120.570 -0.084 0.000 2.418 66 I HA 0.372 4.541 4.170 -0.002 0.000 0.287 66 I C -0.959 175.145 176.117 -0.021 0.000 1.008 66 I CA -0.534 60.720 61.300 -0.076 0.000 1.104 66 I CB 1.438 39.412 38.000 -0.044 0.000 1.264 66 I HN 0.574 nan 8.210 nan 0.000 0.438 67 I N 7.057 127.582 120.570 -0.075 0.000 2.307 67 I HA 0.152 4.321 4.170 -0.002 0.000 0.289 67 I C -0.475 175.757 176.117 0.192 0.000 1.021 67 I CA -0.754 60.593 61.300 0.079 0.000 1.224 67 I CB 0.807 38.874 38.000 0.111 0.000 1.376 67 I HN 0.373 nan 8.210 nan 0.000 0.470 68 Y N 7.665 127.973 120.300 0.014 0.000 2.425 68 Y HA 0.425 4.975 4.550 -0.002 0.000 0.347 68 Y C 0.216 175.890 175.900 -0.376 0.000 0.976 68 Y CA -1.035 56.992 58.100 -0.121 0.000 1.190 68 Y CB 0.712 39.155 38.460 -0.028 0.000 1.136 68 Y HN 0.382 nan 8.280 nan 0.000 0.517 69 I N 6.622 126.749 120.570 -0.739 0.000 2.278 69 I HA 0.214 4.383 4.170 -0.002 0.000 0.296 69 I C 0.570 176.131 176.117 -0.928 0.000 1.121 69 I CA -0.338 60.265 61.300 -1.162 0.000 1.267 69 I CB 0.611 37.772 38.000 -1.397 0.000 1.447 69 I HN 0.772 nan 8.210 nan 0.000 0.509 70 A N 5.278 127.606 122.820 -0.820 0.000 3.029 70 A HA 0.027 4.346 4.320 -0.002 0.000 0.251 70 A C 1.530 179.109 177.584 -0.008 0.000 1.749 70 A CA -0.367 51.458 52.037 -0.353 0.000 1.386 70 A CB -0.669 18.191 19.000 -0.233 0.000 1.043 70 A HN 0.806 nan 8.150 nan 0.000 0.638 71 D N -0.224 120.181 120.400 0.009 0.000 2.117 71 D HA -0.277 4.362 4.640 -0.002 0.000 0.197 71 D C 1.441 177.875 176.300 0.223 0.000 0.987 71 D CA 1.217 55.305 54.000 0.146 0.000 0.829 71 D CB -0.554 40.440 40.800 0.323 0.000 0.961 71 D HN 0.644 nan 8.370 nan 0.000 0.460 72 W N 0.657 122.012 121.300 0.091 0.000 2.335 72 W HA -0.114 4.545 4.660 -0.002 0.000 0.311 72 W C 1.991 178.469 176.519 -0.069 0.000 1.213 72 W CA 1.706 59.050 57.345 -0.002 0.000 1.274 72 W CB -0.547 28.885 29.460 -0.046 0.000 1.148 72 W HN -0.125 nan 8.180 nan 0.000 0.498 73 F N 0.362 120.476 119.950 0.273 0.000 2.186 73 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 73 F C 2.544 178.331 175.800 -0.021 0.000 1.090 73 F CA 1.704 59.776 58.000 0.120 0.000 1.307 73 F CB -1.455 37.675 39.000 0.216 0.000 1.019 73 F HN -0.039 nan 8.300 nan 0.000 0.489 74 A N 0.010 122.924 122.820 0.157 0.000 1.908 74 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 74 A C 2.273 179.840 177.584 -0.028 0.000 1.181 74 A CA 1.946 54.014 52.037 0.051 0.000 0.627 74 A CB -0.757 18.260 19.000 0.029 0.000 0.818 74 A HN 0.353 nan 8.150 nan 0.000 0.445 75 K N -0.878 119.474 120.400 -0.080 0.000 2.026 75 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 75 K C 2.149 178.625 176.600 -0.206 0.000 1.048 75 K CA 1.736 57.934 56.287 -0.148 0.000 0.929 75 K CB -0.267 32.116 32.500 -0.195 0.000 0.713 75 K HN 0.516 nan 8.250 nan 0.000 0.439 76 M N 0.776 120.185 119.600 -0.318 0.000 2.202 76 M HA -0.177 4.302 4.480 -0.002 0.000 0.262 76 M C 0.466 176.678 176.300 -0.146 0.000 1.063 76 M CA 1.795 56.902 55.300 -0.321 0.000 1.097 76 M CB -0.071 32.243 32.600 -0.476 0.000 1.382 76 M HN 0.204 nan 8.290 nan 0.000 0.413 77 N N 0.265 118.916 118.700 -0.080 0.000 2.314 77 N HA 0.185 4.924 4.740 -0.002 0.000 0.200 77 N C -0.078 175.402 175.510 -0.050 0.000 1.135 77 N CA -0.131 52.893 53.050 -0.043 0.000 0.835 77 N CB 0.218 38.702 38.487 -0.006 0.000 0.989 77 N HN 0.326 nan 8.380 nan 0.000 0.478 78 L N -0.476 120.706 121.223 -0.070 0.000 4.179 78 L HA -0.306 4.033 4.340 -0.002 0.000 0.418 78 L C -0.193 176.646 176.870 -0.051 0.000 1.168 78 L CA 0.881 55.683 54.840 -0.064 0.000 0.972 78 L CB -1.625 40.401 42.059 -0.055 0.000 2.005 78 L HN 0.281 nan 8.230 nan 0.000 0.935 79 K N 0.863 121.238 120.400 -0.043 0.000 2.355 79 K HA 0.202 4.521 4.320 -0.002 0.000 0.270 79 K C 1.178 177.745 176.600 -0.055 0.000 1.003 79 K CA -0.294 55.973 56.287 -0.033 0.000 0.957 79 K CB 0.330 32.823 32.500 -0.013 0.000 0.939 79 K HN 0.094 nan 8.250 nan 0.000 0.482 80 M N 2.215 121.778 119.600 -0.061 0.000 2.461 80 M HA -0.286 4.193 4.480 -0.002 0.000 0.203 80 M C 0.039 176.280 176.300 -0.100 0.000 0.428 80 M CA 0.524 55.762 55.300 -0.104 0.000 0.509 80 M CB -2.387 30.123 32.600 -0.150 0.000 1.851 80 M HN 0.976 nan 8.290 nan 0.000 0.834 81 N N 0.068 118.725 118.700 -0.072 0.000 2.693 81 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 81 N C 0.944 176.411 175.510 -0.072 0.000 1.119 81 N CA 2.380 55.391 53.050 -0.065 0.000 0.717 81 N CB -0.971 37.479 38.487 -0.063 0.000 1.071 81 N HN 1.178 nan 8.380 nan 0.000 0.555 82 G N -0.470 108.283 108.800 -0.078 0.000 2.162 82 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.260 82 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.260 82 G C -0.308 174.543 174.900 -0.081 0.000 0.976 82 G CA 0.445 45.495 45.100 -0.084 0.000 0.655 82 G HN 0.669 nan 8.290 nan 0.000 0.533 83 D N 0.301 120.647 120.400 -0.090 0.000 2.338 83 D HA 0.297 4.936 4.640 -0.002 0.000 0.255 83 D C 1.537 177.792 176.300 -0.075 0.000 1.237 83 D CA -0.422 53.525 54.000 -0.089 0.000 0.883 83 D CB 0.588 41.313 40.800 -0.126 0.000 1.087 83 D HN 0.100 nan 8.370 nan 0.000 0.485 84 I N 4.502 125.046 120.570 -0.043 0.000 2.493 84 I HA -0.167 4.002 4.170 -0.002 0.000 0.254 84 I C 1.576 177.697 176.117 0.007 0.000 1.160 84 I CA 1.258 62.554 61.300 -0.007 0.000 1.445 84 I CB -0.100 37.907 38.000 0.013 0.000 1.086 84 I HN 0.418 nan 8.210 nan 0.000 0.433 85 N N -0.123 118.570 118.700 -0.013 0.000 2.270 85 N HA -0.132 4.607 4.740 -0.002 0.000 0.181 85 N C 1.631 177.147 175.510 0.010 0.000 1.016 85 N CA 0.768 53.821 53.050 0.005 0.000 0.870 85 N CB 0.013 38.503 38.487 0.005 0.000 0.979 85 N HN 0.355 nan 8.380 nan 0.000 0.431 86 K N 0.828 121.176 120.400 -0.088 0.000 2.116 86 K HA 0.045 4.364 4.320 -0.002 0.000 0.203 86 K C 1.911 178.463 176.600 -0.080 0.000 1.052 86 K CA 0.648 56.792 56.287 -0.238 0.000 0.952 86 K CB 0.045 32.162 32.500 -0.639 0.000 0.729 86 K HN 0.159 nan 8.250 nan 0.000 0.446 87 I N 0.943 121.488 120.570 -0.043 0.000 2.226 87 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 87 I C 2.400 178.605 176.117 0.147 0.000 1.100 87 I CA 1.359 62.677 61.300 0.030 0.000 1.374 87 I CB -0.213 37.804 38.000 0.029 0.000 1.057 87 I HN 0.141 nan 8.210 nan 0.000 0.413 88 R N 0.274 120.884 120.500 0.183 0.000 2.092 88 R HA -0.131 4.208 4.340 -0.002 0.000 0.231 88 R C 2.279 178.766 176.300 0.312 0.000 1.119 88 R CA 0.939 57.219 56.100 0.302 0.000 0.970 88 R CB -0.127 30.225 30.300 0.088 0.000 0.864 88 R HN 0.306 nan 8.270 nan 0.000 0.440 89 E N 0.838 121.181 120.200 0.238 0.000 2.077 89 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 89 E C 2.072 178.877 176.600 0.342 0.000 0.989 89 E CA 1.052 57.619 56.400 0.279 0.000 0.800 89 E CB -0.101 29.791 29.700 0.319 0.000 0.746 89 E HN 0.336 nan 8.360 nan 0.000 0.452 90 L N 0.032 121.446 121.223 0.317 0.000 2.083 90 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 90 L C 2.474 179.530 176.870 0.310 0.000 1.083 90 L CA 1.232 56.269 54.840 0.329 0.000 0.752 90 L CB -0.607 41.569 42.059 0.196 0.000 0.899 90 L HN 0.189 nan 8.230 nan 0.000 0.433 91 G N -0.405 108.548 108.800 0.255 0.000 2.418 91 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 91 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 91 G C 1.740 176.849 174.900 0.348 0.000 1.158 91 G CA 0.349 45.564 45.100 0.192 0.000 0.771 91 G HN 0.278 nan 8.290 nan 0.000 0.545 92 R N -1.030 119.766 120.500 0.494 0.000 2.092 92 R HA -0.041 4.298 4.340 -0.002 0.000 0.231 92 R C 2.278 178.791 176.300 0.355 0.000 1.119 92 R CA 1.163 57.504 56.100 0.402 0.000 0.970 92 R CB -0.522 29.988 30.300 0.349 0.000 0.864 92 R HN 0.568 nan 8.270 nan 0.000 0.440 93 Y N 0.573 121.053 120.300 0.300 0.000 2.145 93 Y HA -0.268 4.280 4.550 -0.002 0.000 0.286 93 Y C 1.813 177.867 175.900 0.256 0.000 1.145 93 Y CA 1.451 59.740 58.100 0.315 0.000 1.148 93 Y CB -0.232 38.380 38.460 0.254 0.000 0.981 93 Y HN -0.135 nan 8.280 nan 0.000 0.507 94 F N 0.553 120.380 119.950 -0.204 0.000 2.095 94 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 94 F C 2.318 177.628 175.800 -0.817 0.000 1.104 94 F CA 1.603 59.214 58.000 -0.649 0.000 1.232 94 F CB -0.949 37.743 39.000 -0.512 0.000 0.987 94 F HN 0.092 nan 8.300 nan 0.000 0.475 95 I N -0.322 120.166 120.570 -0.135 0.000 2.208 95 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 95 I C 2.298 178.349 176.117 -0.109 0.000 1.097 95 I CA 1.280 62.505 61.300 -0.125 0.000 1.363 95 I CB -0.438 37.413 38.000 -0.247 0.000 1.051 95 I HN 0.097 nan 8.210 nan 0.000 0.413 96 E N 0.403 120.564 120.200 -0.065 0.000 2.150 96 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 96 E C 2.415 178.866 176.600 -0.249 0.000 0.985 96 E CA 0.974 57.336 56.400 -0.063 0.000 0.814 96 E CB -0.264 29.490 29.700 0.089 0.000 0.752 96 E HN 0.351 nan 8.360 nan 0.000 0.466 97 V N 0.956 120.688 119.914 -0.303 0.000 2.358 97 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 97 V C 2.062 178.010 176.094 -0.244 0.000 1.047 97 V CA 1.401 63.488 62.300 -0.354 0.000 1.035 97 V CB -0.580 30.846 31.823 -0.661 0.000 0.658 97 V HN 0.094 nan 8.190 nan 0.000 0.452 98 F N 0.810 120.678 119.950 -0.135 0.000 2.171 98 F HA -0.107 4.419 4.527 -0.002 0.000 0.300 98 F C 2.287 178.067 175.800 -0.034 0.000 1.090 98 F CA 1.060 59.032 58.000 -0.046 0.000 1.293 98 F CB -0.900 38.144 39.000 0.073 0.000 1.013 98 F HN 0.122 nan 8.300 nan 0.000 0.486 99 K N 0.140 120.596 120.400 0.094 0.000 2.002 99 K HA -0.101 4.218 4.320 -0.002 0.000 0.209 99 K C 2.357 178.871 176.600 -0.144 0.000 1.048 99 K CA 1.315 57.601 56.287 -0.002 0.000 0.930 99 K CB -0.641 31.835 32.500 -0.041 0.000 0.714 99 K HN 0.185 nan 8.250 nan 0.000 0.438 100 A N 0.926 123.484 122.820 -0.437 0.000 1.986 100 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 100 A C 2.151 179.694 177.584 -0.069 0.000 1.171 100 A CA 1.551 53.346 52.037 -0.402 0.000 0.640 100 A CB -0.877 17.820 19.000 -0.506 0.000 0.811 100 A HN 0.460 nan 8.150 nan 0.000 0.451 101 C N -1.322 117.985 119.300 0.010 0.000 2.576 101 C HA 0.447 4.906 4.460 -0.002 0.000 0.267 101 C C 1.856 176.997 174.990 0.252 0.000 1.364 101 C CA 0.272 59.395 59.018 0.173 0.000 1.723 101 C CB -1.215 26.625 27.740 0.166 0.000 1.778 101 C HN 1.132 nan 8.230 nan 0.000 0.572 102 G N 1.089 109.962 108.800 0.123 0.000 2.130 102 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 102 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 102 G C 0.091 175.022 174.900 0.052 0.000 0.999 102 G CA 0.001 45.145 45.100 0.073 0.000 0.686 102 G HN 0.591 nan 8.290 nan 0.000 0.515 103 I N 0.732 121.356 120.570 0.090 0.000 2.710 103 I HA 0.107 4.276 4.170 -0.002 0.000 0.286 103 I C 0.893 177.030 176.117 0.034 0.000 1.181 103 I CA -0.103 61.231 61.300 0.057 0.000 1.430 103 I CB 0.381 38.446 38.000 0.108 0.000 1.367 103 I HN 0.306 nan 8.210 nan 0.000 0.577 104 N N 6.825 125.516 118.700 -0.016 0.000 2.448 104 N HA 0.117 4.856 4.740 -0.002 0.000 0.250 104 N C 0.895 176.392 175.510 -0.022 0.000 1.136 104 N CA -0.429 52.607 53.050 -0.023 0.000 0.953 104 N CB 0.489 38.944 38.487 -0.053 0.000 1.251 104 N HN 0.673 nan 8.380 nan 0.000 0.502 105 L N 2.154 123.391 121.223 0.023 0.000 2.265 105 L HA -0.141 4.198 4.340 -0.002 0.000 0.215 105 L C 1.505 178.375 176.870 0.000 0.000 1.117 105 L CA 0.624 55.487 54.840 0.039 0.000 0.782 105 L CB -0.247 41.878 42.059 0.109 0.000 0.914 105 L HN 0.580 nan 8.230 nan 0.000 0.441 106 D N 0.522 120.916 120.400 -0.011 0.000 2.144 106 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 106 D C 1.833 178.104 176.300 -0.049 0.000 0.984 106 D CA 1.614 55.601 54.000 -0.022 0.000 0.834 106 D CB 0.030 40.816 40.800 -0.023 0.000 0.955 106 D HN 0.386 nan 8.370 nan 0.000 0.465 107 G N -0.483 108.272 108.800 -0.075 0.000 3.690 107 G HA2 0.169 4.128 3.960 -0.002 0.000 0.283 107 G HA3 0.169 4.128 3.960 -0.002 0.000 0.283 107 G C -0.060 174.757 174.900 -0.138 0.000 1.057 107 G CA -0.149 44.888 45.100 -0.106 0.000 0.821 107 G HN 0.005 nan 8.290 nan 0.000 0.526 108 T N 0.089 114.552 114.554 -0.152 0.000 2.841 108 T HA 0.622 4.971 4.350 -0.002 0.000 0.283 108 T C -0.619 173.898 174.700 -0.305 0.000 1.000 108 T CA -0.591 61.352 62.100 -0.262 0.000 0.977 108 T CB 2.608 71.276 68.868 -0.334 0.000 0.979 108 T HN 0.257 nan 8.240 nan 0.000 0.446 109 R N 1.954 122.243 120.500 -0.352 0.000 2.561 109 R HA 0.609 4.948 4.340 -0.002 0.000 0.297 109 R C -1.655 174.454 176.300 -0.318 0.000 0.969 109 R CA -0.698 55.258 56.100 -0.240 0.000 0.879 109 R CB 0.915 31.162 30.300 -0.088 0.000 1.178 109 R HN 0.512 nan 8.270 nan 0.000 0.445 110 F N 5.164 125.176 119.950 0.104 0.000 2.415 110 F HA 0.480 5.006 4.527 -0.002 0.000 0.348 110 F C 0.140 176.018 175.800 0.130 0.000 1.119 110 F CA -0.613 57.448 58.000 0.102 0.000 1.069 110 F CB 1.322 40.412 39.000 0.150 0.000 1.124 110 F HN 0.205 nan 8.300 nan 0.000 0.472 111 I N 2.520 123.230 120.570 0.234 0.000 2.436 111 I HA 0.267 4.436 4.170 -0.002 0.000 0.289 111 I C -1.238 175.001 176.117 0.204 0.000 1.010 111 I CA -0.702 60.751 61.300 0.254 0.000 1.098 111 I CB 1.467 39.527 38.000 0.100 0.000 1.266 111 I HN 0.527 nan 8.210 nan 0.000 0.434 112 W N 4.373 125.784 121.300 0.185 0.000 2.390 112 W HA 0.511 5.170 4.660 -0.002 0.000 0.312 112 W C 1.166 177.784 176.519 0.165 0.000 1.123 112 W CA -0.352 57.053 57.345 0.100 0.000 1.202 112 W CB 1.353 30.873 29.460 0.100 0.000 1.251 112 W HN 0.611 nan 8.180 nan 0.000 0.511 113 A N 1.930 124.861 122.820 0.186 0.000 1.873 113 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 113 A C 2.228 180.009 177.584 0.327 0.000 1.193 113 A CA 2.878 55.103 52.037 0.313 0.000 0.629 113 A CB -1.247 17.914 19.000 0.268 0.000 0.826 113 A HN 0.696 nan 8.150 nan 0.000 0.447 114 S N 0.070 115.967 115.700 0.328 0.000 2.387 114 S HA -0.254 4.215 4.470 -0.002 0.000 0.230 114 S C 1.654 176.354 174.600 0.166 0.000 1.035 114 S CA 1.746 60.091 58.200 0.242 0.000 1.014 114 S CB -0.591 62.796 63.200 0.312 0.000 0.836 114 S HN 0.701 nan 8.310 nan 0.000 0.466 115 E N -0.080 120.259 120.200 0.231 0.000 2.112 115 E HA 0.055 4.404 4.350 -0.002 0.000 0.190 115 E C 1.737 178.447 176.600 0.182 0.000 0.979 115 E CA 0.867 57.373 56.400 0.176 0.000 0.814 115 E CB -0.270 29.543 29.700 0.189 0.000 0.762 115 E HN 0.620 nan 8.360 nan 0.000 0.460 116 F N 1.568 121.586 119.950 0.114 0.000 2.146 116 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 116 F C 1.943 177.752 175.800 0.015 0.000 1.096 116 F CA 1.132 59.163 58.000 0.051 0.000 1.275 116 F CB -0.040 38.992 39.000 0.054 0.000 1.008 116 F HN -0.106 nan 8.300 nan 0.000 0.480 117 I N 0.109 120.706 120.570 0.045 0.000 2.226 117 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 117 I C 2.540 178.568 176.117 -0.147 0.000 1.100 117 I CA 1.263 62.517 61.300 -0.076 0.000 1.374 117 I CB -0.792 37.016 38.000 -0.320 0.000 1.057 117 I HN 0.217 nan 8.210 nan 0.000 0.413 118 A N -0.615 122.147 122.820 -0.097 0.000 2.119 118 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 118 A C 2.304 179.834 177.584 -0.091 0.000 1.153 118 A CA 1.562 53.557 52.037 -0.070 0.000 0.692 118 A CB -0.273 18.715 19.000 -0.019 0.000 0.799 118 A HN 0.377 nan 8.150 nan 0.000 0.458 119 S N 0.006 115.620 115.700 -0.142 0.000 2.511 119 S HA 0.119 4.588 4.470 -0.002 0.000 0.214 119 S C 0.217 174.675 174.600 -0.236 0.000 0.997 119 S CA -0.340 57.767 58.200 -0.154 0.000 0.908 119 S CB 0.119 63.251 63.200 -0.113 0.000 0.803 119 S HN 0.622 nan 8.310 nan 0.000 0.504 120 N N 2.082 120.567 118.700 -0.357 0.000 2.690 120 N HA 0.195 4.933 4.740 -0.002 0.000 0.255 120 N C -2.532 172.857 175.510 -0.201 0.000 1.195 120 N CA -1.020 51.817 53.050 -0.355 0.000 0.790 120 N CB 1.708 39.772 38.487 -0.703 0.000 1.216 120 N HN 0.077 nan 8.380 nan 0.000 0.528 121 P HA -0.189 nan 4.420 nan 0.000 0.217 121 P C 1.429 178.703 177.300 -0.043 0.000 1.148 121 P CA 1.309 64.364 63.100 -0.075 0.000 0.828 121 P CB 0.270 31.933 31.700 -0.061 0.000 0.783 122 S N -1.279 114.403 115.700 -0.029 0.000 2.400 122 S HA -0.244 4.225 4.470 -0.002 0.000 0.232 122 S C 2.115 176.760 174.600 0.075 0.000 1.025 122 S CA 0.845 59.052 58.200 0.012 0.000 0.993 122 S CB -1.747 61.463 63.200 0.018 0.000 0.808 122 S HN 0.050 nan 8.310 nan 0.000 0.478 123 Y N 2.814 123.070 120.300 -0.074 0.000 2.128 123 Y HA -0.072 4.477 4.550 -0.002 0.000 0.284 123 Y C 2.038 177.933 175.900 -0.008 0.000 1.154 123 Y CA 0.939 59.037 58.100 -0.003 0.000 1.149 123 Y CB -0.555 37.899 38.460 -0.010 0.000 0.976 123 Y HN 0.183 nan 8.280 nan 0.000 0.505 124 I N 0.621 121.099 120.570 -0.152 0.000 2.394 124 I HA -0.217 3.952 4.170 -0.002 0.000 0.251 124 I C 2.174 178.206 176.117 -0.142 0.000 1.136 124 I CA 1.331 62.485 61.300 -0.244 0.000 1.425 124 I CB -1.276 36.616 38.000 -0.181 0.000 1.079 124 I HN 0.371 nan 8.210 nan 0.000 0.425 125 E N 0.427 120.583 120.200 -0.074 0.000 2.072 125 E HA -0.252 4.097 4.350 -0.002 0.000 0.191 125 E C 2.244 178.819 176.600 -0.042 0.000 0.985 125 E CA 0.914 57.286 56.400 -0.047 0.000 0.801 125 E CB -0.146 29.540 29.700 -0.022 0.000 0.750 125 E HN 0.201 nan 8.360 nan 0.000 0.452 126 R N 1.168 121.653 120.500 -0.024 0.000 2.091 126 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 126 R C 2.100 178.340 176.300 -0.100 0.000 1.136 126 R CA 1.539 57.623 56.100 -0.028 0.000 0.959 126 R CB -0.325 30.009 30.300 0.057 0.000 0.856 126 R HN 0.162 nan 8.270 nan 0.000 0.437 127 M N -0.267 119.260 119.600 -0.122 0.000 2.080 127 M HA -0.199 4.280 4.480 -0.002 0.000 0.260 127 M C 2.133 178.374 176.300 -0.098 0.000 1.068 127 M CA 1.839 57.065 55.300 -0.125 0.000 1.109 127 M CB -0.402 32.101 32.600 -0.161 0.000 1.342 127 M HN 0.161 nan 8.290 nan 0.000 0.405 128 L N -0.281 120.887 121.223 -0.092 0.000 2.012 128 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 128 L C 2.176 179.031 176.870 -0.024 0.000 1.073 128 L CA 1.394 56.192 54.840 -0.070 0.000 0.748 128 L CB -0.793 41.227 42.059 -0.065 0.000 0.891 128 L HN 0.307 nan 8.230 nan 0.000 0.431 129 D N 0.273 120.668 120.400 -0.009 0.000 2.144 129 D HA -0.164 4.475 4.640 -0.002 0.000 0.199 129 D C 2.168 178.534 176.300 0.109 0.000 0.984 129 D CA 1.179 55.221 54.000 0.070 0.000 0.834 129 D CB 0.045 40.910 40.800 0.109 0.000 0.955 129 D HN 0.266 nan 8.370 nan 0.000 0.465 130 I N 0.185 120.690 120.570 -0.109 0.000 2.315 130 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 130 I C 2.403 178.572 176.117 0.086 0.000 1.117 130 I CA 0.886 62.072 61.300 -0.190 0.000 1.404 130 I CB -0.303 37.438 38.000 -0.432 0.000 1.071 130 I HN 0.015 nan 8.210 nan 0.000 0.419 131 A N 0.319 123.164 122.820 0.042 0.000 1.972 131 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 131 A C 2.311 179.952 177.584 0.096 0.000 1.169 131 A CA 1.821 53.906 52.037 0.080 0.000 0.635 131 A CB -0.554 18.464 19.000 0.030 0.000 0.810 131 A HN 0.506 nan 8.150 nan 0.000 0.446 132 E N -1.189 119.072 120.200 0.102 0.000 2.047 132 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 132 E C 1.785 178.470 176.600 0.141 0.000 0.987 132 E CA 1.235 57.698 56.400 0.104 0.000 0.799 132 E CB -0.285 29.475 29.700 0.101 0.000 0.752 132 E HN 0.573 nan 8.360 nan 0.000 0.449 133 F N 1.350 121.358 119.950 0.097 0.000 2.095 133 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 133 F C 2.546 178.402 175.800 0.092 0.000 1.104 133 F CA 1.979 60.051 58.000 0.121 0.000 1.232 133 F CB -0.924 38.229 39.000 0.254 0.000 0.987 133 F HN 0.018 nan 8.300 nan 0.000 0.475 134 S N -0.600 115.038 115.700 -0.103 0.000 2.353 134 S HA -0.218 4.251 4.470 -0.002 0.000 0.222 134 S C 2.083 176.580 174.600 -0.172 0.000 1.035 134 S CA 2.297 60.372 58.200 -0.208 0.000 1.025 134 S CB -0.904 62.302 63.200 0.010 0.000 0.902 134 S HN 0.592 nan 8.310 nan 0.000 0.440 135 T N 2.696 117.219 114.554 -0.053 0.000 2.652 135 T HA -0.043 4.306 4.350 -0.002 0.000 0.267 135 T C 1.779 176.442 174.700 -0.062 0.000 1.039 135 T CA 1.766 63.850 62.100 -0.026 0.000 1.153 135 T CB -0.518 68.368 68.868 0.030 0.000 0.863 135 T HN 0.425 nan 8.240 nan 0.000 0.428 136 I N 1.107 121.636 120.570 -0.069 0.000 2.264 136 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 136 I C 2.690 178.735 176.117 -0.118 0.000 1.111 136 I CA 0.844 62.105 61.300 -0.065 0.000 1.382 136 I CB -0.408 37.577 38.000 -0.026 0.000 1.060 136 I HN 0.202 nan 8.210 nan 0.000 0.418 137 S N 1.171 116.724 115.700 -0.245 0.000 2.344 137 S HA -0.229 4.240 4.470 -0.002 0.000 0.217 137 S C 1.951 176.459 174.600 -0.152 0.000 1.033 137 S CA 1.891 59.925 58.200 -0.277 0.000 1.017 137 S CB -0.427 62.450 63.200 -0.539 0.000 0.941 137 S HN 0.501 nan 8.310 nan 0.000 0.430 138 R N 1.275 121.694 120.500 -0.135 0.000 2.200 138 R HA -0.014 4.325 4.340 -0.002 0.000 0.234 138 R C 0.175 176.444 176.300 -0.050 0.000 1.127 138 R CA 0.681 56.736 56.100 -0.076 0.000 0.989 138 R CB -0.830 29.436 30.300 -0.058 0.000 0.869 138 R HN 0.178 nan 8.270 nan 0.000 0.459 139 V N 2.087 121.971 119.914 -0.050 0.000 2.415 139 V HA 0.197 4.316 4.120 -0.002 0.000 0.267 139 V C 0.133 176.211 176.094 -0.026 0.000 1.042 139 V CA 0.299 62.581 62.300 -0.030 0.000 1.000 139 V CB 0.476 32.286 31.823 -0.023 0.000 1.015 139 V HN 0.358 nan 8.190 nan 0.000 0.478 160 F N 2.862 122.883 119.950 0.118 0.000 2.711 160 F HA 0.012 4.538 4.527 -0.002 0.000 0.296 160 F C 2.016 177.898 175.800 0.137 0.000 1.096 160 F CA -0.267 57.795 58.000 0.104 0.000 1.280 160 F CB -0.006 39.057 39.000 0.105 0.000 1.060 160 F HN 0.645 nan 8.300 nan 0.000 0.608 161 Y N 3.601 124.043 120.300 0.235 0.000 2.108 161 Y HA -0.260 4.289 4.550 -0.002 0.000 0.274 161 Y C -1.325 174.686 175.900 0.186 0.000 1.229 161 Y CA 2.033 60.261 58.100 0.213 0.000 1.129 161 Y CB -2.334 36.206 38.460 0.132 0.000 0.946 161 Y HN -0.028 nan 8.280 nan 0.000 0.509 162 P HA -0.126 nan 4.420 nan 0.000 0.215 162 P C 1.876 179.067 177.300 -0.181 0.000 1.157 162 P CA 2.477 65.220 63.100 -0.596 0.000 0.863 162 P CB -0.257 31.225 31.700 -0.364 0.000 0.787 163 C N -1.392 117.895 119.300 -0.021 0.000 2.425 163 C HA -0.090 4.369 4.460 -0.002 0.000 0.277 163 C C 2.678 177.698 174.990 0.051 0.000 1.280 163 C CA 0.927 59.964 59.018 0.032 0.000 1.744 163 C CB -1.711 26.080 27.740 0.085 0.000 1.989 163 C HN 0.231 nan 8.230 nan 0.000 0.491 164 M N 0.186 119.868 119.600 0.136 0.000 2.132 164 M HA -0.207 4.272 4.480 -0.002 0.000 0.263 164 M C 2.421 178.856 176.300 0.225 0.000 1.065 164 M CA 1.679 57.118 55.300 0.232 0.000 1.122 164 M CB -0.619 32.270 32.600 0.482 0.000 1.365 164 M HN 0.498 nan 8.290 nan 0.000 0.411 165 Q N 0.462 120.334 119.800 0.120 0.000 2.187 165 Q HA -0.058 4.281 4.340 -0.002 0.000 0.199 165 Q C 2.009 178.040 176.000 0.052 0.000 0.957 165 Q CA 1.212 57.039 55.803 0.040 0.000 0.857 165 Q CB -0.015 28.718 28.738 -0.009 0.000 0.929 165 Q HN 0.494 nan 8.270 nan 0.000 0.453 166 A N 0.733 123.569 122.820 0.026 0.000 2.024 166 A HA -0.106 4.213 4.320 -0.002 0.000 0.220 166 A C 2.187 179.829 177.584 0.097 0.000 1.164 166 A CA 1.491 53.552 52.037 0.039 0.000 0.643 166 A CB -0.736 18.286 19.000 0.037 0.000 0.806 166 A HN 0.541 nan 8.150 nan 0.000 0.451 167 A N -0.071 122.825 122.820 0.127 0.000 2.066 167 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 167 A C 1.619 179.346 177.584 0.238 0.000 1.157 167 A CA 1.494 53.668 52.037 0.229 0.000 0.670 167 A CB -0.406 18.679 19.000 0.141 0.000 0.804 167 A HN 0.465 nan 8.150 nan 0.000 0.453 168 D N -0.282 120.174 120.400 0.095 0.000 2.104 168 D HA -0.151 4.488 4.640 -0.002 0.000 0.194 168 D C 1.892 177.855 176.300 -0.562 0.000 0.994 168 D CA 1.571 55.410 54.000 -0.269 0.000 0.830 168 D CB -0.702 39.866 40.800 -0.387 0.000 0.959 168 D HN 0.229 nan 8.370 nan 0.000 0.452 169 V N -0.149 119.440 119.914 -0.541 0.000 2.913 169 V HA -0.184 3.935 4.120 -0.002 0.000 0.260 169 V C 1.478 177.243 176.094 -0.548 0.000 1.098 169 V CA 1.322 63.242 62.300 -0.633 0.000 1.121 169 V CB -0.462 31.026 31.823 -0.558 0.000 0.714 169 V HN 0.085 nan 8.190 nan 0.000 0.487 170 F N -0.767 119.123 119.950 -0.100 0.000 2.714 170 F HA 0.251 4.777 4.527 -0.002 0.000 0.294 170 F C 2.250 178.036 175.800 -0.023 0.000 1.120 170 F CA 0.308 58.293 58.000 -0.026 0.000 1.398 170 F CB 0.291 39.320 39.000 0.048 0.000 1.120 170 F HN 0.159 nan 8.300 nan 0.000 0.589 171 E N -0.081 120.176 120.200 0.096 0.000 2.485 171 E HA 0.172 4.521 4.350 -0.002 0.000 0.213 171 E C 2.123 178.717 176.600 -0.011 0.000 0.923 171 E CA 0.158 56.627 56.400 0.114 0.000 1.054 171 E CB -0.010 29.872 29.700 0.303 0.000 1.077 171 E HN 0.384 nan 8.360 nan 0.000 0.509 172 L N 1.247 122.242 121.223 -0.380 0.000 2.189 172 L HA -0.090 4.249 4.340 -0.002 0.000 0.214 172 L C 1.080 177.784 176.870 -0.276 0.000 1.097 172 L CA 0.881 55.334 54.840 -0.644 0.000 0.764 172 L CB -0.245 41.310 42.059 -0.841 0.000 0.900 172 L HN -0.055 nan 8.230 nan 0.000 0.436 173 V N -7.223 112.609 119.914 -0.137 0.000 2.888 173 V HA 0.362 4.481 4.120 -0.002 0.000 0.309 173 V C -2.092 174.005 176.094 0.004 0.000 1.114 173 V CA -1.708 60.563 62.300 -0.048 0.000 0.940 173 V CB 1.402 33.186 31.823 -0.065 0.000 1.021 173 V HN -0.215 nan 8.190 nan 0.000 0.426 174 P HA -0.246 nan 4.420 nan 0.000 0.218 174 P C 1.314 178.638 177.300 0.039 0.000 1.165 174 P CA 2.279 65.400 63.100 0.035 0.000 0.922 174 P CB 0.258 31.973 31.700 0.026 0.000 0.794 175 E N -0.509 119.709 120.200 0.030 0.000 2.511 175 E HA 0.117 4.466 4.350 -0.002 0.000 0.196 175 E C 0.284 176.915 176.600 0.053 0.000 1.066 175 E CA 0.365 56.788 56.400 0.039 0.000 0.871 175 E CB -0.439 29.279 29.700 0.030 0.000 0.863 175 E HN 0.192 nan 8.360 nan 0.000 0.520 176 G N 1.189 110.012 108.800 0.037 0.000 2.879 176 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.686 176 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.686 176 G C -0.323 174.559 174.900 -0.030 0.000 1.115 176 G CA -0.395 44.719 45.100 0.024 0.000 0.770 176 G HN 0.135 nan 8.290 nan 0.000 0.601 177 I N 2.368 122.872 120.570 -0.110 0.000 2.710 177 I HA 0.028 4.197 4.170 -0.002 0.000 0.286 177 I C 1.322 177.421 176.117 -0.029 0.000 1.181 177 I CA 0.124 61.376 61.300 -0.080 0.000 1.430 177 I CB 0.645 38.564 38.000 -0.136 0.000 1.367 177 I HN 0.644 nan 8.210 nan 0.000 0.577 178 D N 5.386 125.810 120.400 0.039 0.000 2.120 178 D HA 0.098 4.737 4.640 -0.002 0.000 0.202 178 D C 0.637 176.949 176.300 0.019 0.000 0.972 178 D CA 1.502 55.526 54.000 0.041 0.000 0.837 178 D CB 0.435 41.298 40.800 0.104 0.000 0.989 178 D HN 0.392 nan 8.370 nan 0.000 0.469 179 I N 0.625 121.236 120.570 0.068 0.000 2.436 179 I HA 0.164 4.333 4.170 -0.002 0.000 0.289 179 I C -0.373 175.790 176.117 0.077 0.000 1.010 179 I CA -0.800 60.526 61.300 0.043 0.000 1.098 179 I CB 2.717 40.741 38.000 0.039 0.000 1.266 179 I HN -0.058 nan 8.210 nan 0.000 0.434 180 C N 6.785 126.107 119.300 0.037 0.000 2.225 180 C HA 0.276 4.735 4.460 -0.002 0.000 0.328 180 C C 0.166 175.095 174.990 -0.102 0.000 1.187 180 C CA -0.312 58.710 59.018 0.006 0.000 1.665 180 C CB -0.181 27.589 27.740 0.049 0.000 2.253 180 C HN 0.718 nan 8.230 nan 0.000 0.497 181 Q N 6.088 125.779 119.800 -0.182 0.000 2.465 181 Q HA 0.550 4.889 4.340 -0.002 0.000 0.237 181 Q C -1.037 174.883 176.000 -0.134 0.000 1.051 181 Q CA 0.217 55.955 55.803 -0.108 0.000 0.874 181 Q CB 0.560 29.265 28.738 -0.055 0.000 1.207 181 Q HN 0.874 nan 8.270 nan 0.000 0.508 182 L N 0.282 121.423 121.223 -0.138 0.000 2.277 182 L HA 0.710 5.049 4.340 -0.002 0.000 0.254 182 L C 0.695 177.294 176.870 -0.452 0.000 1.044 182 L CA -1.470 53.265 54.840 -0.175 0.000 0.842 182 L CB 1.485 43.445 42.059 -0.165 0.000 1.422 182 L HN 0.500 nan 8.230 nan 0.000 0.422 183 G N -0.335 108.143 108.800 -0.537 0.000 2.569 183 G HA2 0.291 4.250 3.960 -0.002 0.000 0.249 183 G HA3 0.291 4.250 3.960 -0.002 0.000 0.249 183 G C 0.602 175.257 174.900 -0.408 0.000 1.216 183 G CA -0.302 44.318 45.100 -0.800 0.000 0.845 183 G HN 0.660 nan 8.290 nan 0.000 0.568 184 I N 0.287 120.648 120.570 -0.348 0.000 2.700 184 I HA -0.141 4.028 4.170 -0.002 0.000 0.261 184 I C 2.026 178.067 176.117 -0.128 0.000 1.219 184 I CA 1.207 62.395 61.300 -0.188 0.000 1.463 184 I CB 0.133 38.048 38.000 -0.141 0.000 1.092 184 I HN 0.647 nan 8.210 nan 0.000 0.452 185 D N -0.374 119.946 120.400 -0.134 0.000 2.363 185 D HA -0.171 4.468 4.640 -0.002 0.000 0.226 185 D C 1.407 177.687 176.300 -0.033 0.000 1.020 185 D CA 0.596 54.551 54.000 -0.075 0.000 0.892 185 D CB -0.246 40.509 40.800 -0.075 0.000 0.900 185 D HN 0.321 nan 8.370 nan 0.000 0.531 186 Q N 0.079 119.849 119.800 -0.050 0.000 2.220 186 Q HA 0.163 4.502 4.340 -0.002 0.000 0.205 186 Q C 1.648 177.640 176.000 -0.012 0.000 0.865 186 Q CA -0.213 55.586 55.803 -0.007 0.000 0.960 186 Q CB 0.503 29.227 28.738 -0.024 0.000 1.097 186 Q HN 0.399 nan 8.270 nan 0.000 0.493 187 R N 1.410 121.896 120.500 -0.024 0.000 2.112 187 R HA -0.234 4.105 4.340 -0.002 0.000 0.242 187 R C 1.437 177.739 176.300 0.003 0.000 1.137 187 R CA 1.857 57.948 56.100 -0.015 0.000 0.944 187 R CB 0.277 30.568 30.300 -0.015 0.000 0.857 187 R HN -0.085 nan 8.270 nan 0.000 0.435 188 K N -0.318 120.091 120.400 0.014 0.000 2.113 188 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 188 K C 1.879 178.480 176.600 0.002 0.000 1.047 188 K CA 1.523 57.819 56.287 0.016 0.000 0.928 188 K CB -0.366 32.149 32.500 0.025 0.000 0.716 188 K HN 0.071 nan 8.250 nan 0.000 0.446 189 V N 1.976 121.879 119.914 -0.017 0.000 2.270 189 V HA -0.301 3.818 4.120 -0.002 0.000 0.245 189 V C 1.660 177.757 176.094 0.005 0.000 1.043 189 V CA 2.209 64.486 62.300 -0.038 0.000 1.014 189 V CB -0.893 30.899 31.823 -0.052 0.000 0.645 189 V HN 0.527 nan 8.190 nan 0.000 0.447 190 N N -0.127 118.578 118.700 0.007 0.000 2.381 190 N HA -0.171 4.568 4.740 -0.002 0.000 0.182 190 N C 1.527 177.059 175.510 0.038 0.000 1.025 190 N CA 1.247 54.304 53.050 0.013 0.000 0.888 190 N CB -0.360 38.124 38.487 -0.005 0.000 0.965 190 N HN 0.257 nan 8.380 nan 0.000 0.438 191 M N -0.130 119.496 119.600 0.043 0.000 2.200 191 M HA 0.104 4.583 4.480 -0.002 0.000 0.265 191 M C 1.807 178.174 176.300 0.112 0.000 1.066 191 M CA 0.694 56.033 55.300 0.065 0.000 1.127 191 M CB -0.948 31.684 32.600 0.053 0.000 1.379 191 M HN 0.323 nan 8.290 nan 0.000 0.420 192 L N 1.008 122.301 121.223 0.117 0.000 2.027 192 L HA -0.020 4.319 4.340 -0.002 0.000 0.206 192 L C 2.478 179.494 176.870 0.243 0.000 1.074 192 L CA 2.199 57.153 54.840 0.190 0.000 0.745 192 L CB -1.174 40.966 42.059 0.136 0.000 0.898 192 L HN 0.240 nan 8.230 nan 0.000 0.433 193 A N -0.258 122.681 122.820 0.199 0.000 1.948 193 A HA -0.230 4.089 4.320 -0.002 0.000 0.220 193 A C 2.287 180.088 177.584 0.362 0.000 1.177 193 A CA 2.354 54.576 52.037 0.310 0.000 0.636 193 A CB -0.954 18.097 19.000 0.084 0.000 0.815 193 A HN 0.569 nan 8.150 nan 0.000 0.449 194 I N -0.968 119.722 120.570 0.199 0.000 2.286 194 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 194 I C 2.519 178.714 176.117 0.131 0.000 1.104 194 I CA 0.953 62.344 61.300 0.153 0.000 1.397 194 I CB -0.355 37.699 38.000 0.090 0.000 1.072 194 I HN 0.276 nan 8.210 nan 0.000 0.417 195 E N 0.519 120.815 120.200 0.160 0.000 2.038 195 E HA -0.279 4.070 4.350 -0.002 0.000 0.195 195 E C 2.052 178.599 176.600 -0.088 0.000 1.000 195 E CA 1.680 58.179 56.400 0.165 0.000 0.803 195 E CB -0.570 29.356 29.700 0.378 0.000 0.750 195 E HN 0.508 nan 8.360 nan 0.000 0.448 196 Y N 1.342 121.443 120.300 -0.331 0.000 2.097 196 Y HA -0.274 4.275 4.550 -0.002 0.000 0.282 196 Y C 2.298 177.898 175.900 -0.501 0.000 1.152 196 Y CA 2.068 59.679 58.100 -0.814 0.000 1.136 196 Y CB -0.588 37.633 38.460 -0.398 0.000 0.975 196 Y HN 0.026 nan 8.280 nan 0.000 0.498 197 A N 0.419 123.156 122.820 -0.138 0.000 1.917 197 A HA -0.288 4.031 4.320 -0.002 0.000 0.219 197 A C 2.041 179.488 177.584 -0.228 0.000 1.182 197 A CA 2.224 54.164 52.037 -0.162 0.000 0.633 197 A CB -1.115 18.029 19.000 0.238 0.000 0.819 197 A HN 0.768 nan 8.150 nan 0.000 0.448 198 N N -0.954 117.650 118.700 -0.160 0.000 2.188 198 N HA -0.139 4.600 4.740 -0.002 0.000 0.184 198 N C 1.163 176.560 175.510 -0.189 0.000 1.018 198 N CA 1.159 54.134 53.050 -0.125 0.000 0.858 198 N CB -0.158 38.299 38.487 -0.050 0.000 0.989 198 N HN 0.578 nan 8.380 nan 0.000 0.426 199 D N 0.139 120.351 120.400 -0.314 0.000 2.349 199 D HA 0.017 4.656 4.640 -0.002 0.000 0.224 199 D C 1.085 177.158 176.300 -0.379 0.000 1.029 199 D CA 0.516 54.334 54.000 -0.303 0.000 0.879 199 D CB 0.343 40.927 40.800 -0.360 0.000 0.906 199 D HN -0.003 nan 8.370 nan 0.000 0.528 200 R N -1.087 119.122 120.500 -0.484 0.000 2.531 200 R HA 0.268 4.607 4.340 -0.002 0.000 0.316 200 R C 1.053 177.170 176.300 -0.304 0.000 0.955 200 R CA 0.494 56.311 56.100 -0.472 0.000 1.120 200 R CB 0.643 30.445 30.300 -0.830 0.000 1.361 200 R HN 0.109 nan 8.270 nan 0.000 0.534 201 G N 2.317 110.980 108.800 -0.228 0.000 2.249 201 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.273 201 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.273 201 G C 0.175 175.002 174.900 -0.121 0.000 1.036 201 G CA 0.516 45.532 45.100 -0.141 0.000 0.824 201 G HN 0.163 nan 8.290 nan 0.000 0.504 202 L N -1.015 120.120 121.223 -0.147 0.000 2.448 202 L HA 0.486 4.825 4.340 -0.002 0.000 0.258 202 L C 1.237 178.118 176.870 0.017 0.000 1.104 202 L CA -1.102 53.694 54.840 -0.072 0.000 0.800 202 L CB 0.677 42.662 42.059 -0.124 0.000 1.241 202 L HN 0.109 nan 8.230 nan 0.000 0.472 203 K N 1.446 121.892 120.400 0.076 0.000 2.448 203 K HA 0.190 4.509 4.320 -0.002 0.000 0.278 203 K C -0.662 176.015 176.600 0.128 0.000 1.009 203 K CA -0.152 56.183 56.287 0.081 0.000 0.995 203 K CB 0.354 32.903 32.500 0.082 0.000 0.917 203 K HN 0.393 nan 8.250 nan 0.000 0.481 204 I N 7.600 128.215 120.570 0.074 0.000 2.396 204 I HA 0.134 4.303 4.170 -0.002 0.000 0.289 204 I C -1.645 174.497 176.117 0.040 0.000 1.056 204 I CA -2.131 59.216 61.300 0.077 0.000 1.365 204 I CB 0.919 38.942 38.000 0.039 0.000 1.407 204 I HN 0.527 nan 8.210 nan 0.000 0.509 205 P HA 0.187 nan 4.420 nan 0.000 0.271 205 P C -0.510 176.771 177.300 -0.031 0.000 1.216 205 P CA 0.051 63.119 63.100 -0.053 0.000 0.771 205 P CB 0.993 32.591 31.700 -0.170 0.000 0.864 206 I N 1.777 122.325 120.570 -0.037 0.000 2.342 206 I HA 0.106 4.275 4.170 -0.002 0.000 0.291 206 I C 1.072 177.169 176.117 -0.034 0.000 1.010 206 I CA -0.212 61.064 61.300 -0.040 0.000 1.308 206 I CB 1.005 38.965 38.000 -0.066 0.000 1.400 206 I HN 0.313 nan 8.210 nan 0.000 0.488 207 S N 6.800 122.483 115.700 -0.028 0.000 2.457 207 S HA 0.515 4.984 4.470 -0.002 0.000 0.289 207 S C -0.658 173.924 174.600 -0.029 0.000 1.163 207 S CA -0.520 57.664 58.200 -0.028 0.000 1.078 207 S CB 0.559 63.746 63.200 -0.022 0.000 0.987 207 S HN 0.411 nan 8.310 nan 0.000 0.482 208 L N 5.290 126.495 121.223 -0.030 0.000 2.454 208 L HA 0.491 4.830 4.340 -0.002 0.000 0.258 208 L C -0.704 176.154 176.870 -0.019 0.000 1.025 208 L CA 0.204 55.034 54.840 -0.016 0.000 0.901 208 L CB 1.202 43.257 42.059 -0.006 0.000 1.210 208 L HN 0.602 nan 8.230 nan 0.000 0.457 209 S N 2.998 118.677 115.700 -0.035 0.000 2.462 209 S HA 0.549 5.018 4.470 -0.002 0.000 0.294 209 S C -0.440 174.129 174.600 -0.052 0.000 1.144 209 S CA -0.593 57.548 58.200 -0.099 0.000 1.088 209 S CB 0.597 63.727 63.200 -0.117 0.000 1.009 209 S HN 0.631 nan 8.310 nan 0.000 0.484 210 H N 0.801 119.858 119.070 -0.021 0.000 2.496 210 H HA 0.403 4.958 4.556 -0.002 0.000 0.342 210 H C -0.185 175.126 175.328 -0.029 0.000 1.170 210 H CA -0.630 55.417 56.048 -0.003 0.000 1.274 210 H CB 0.365 30.122 29.762 -0.009 0.000 1.538 210 H HN 0.707 nan 8.280 nan 0.000 0.542 211 H N 1.593 120.681 119.070 0.031 0.000 2.972 211 H HA 0.031 4.586 4.556 -0.002 0.000 0.343 211 H C -0.210 175.024 175.328 -0.157 0.000 1.054 211 H CA -0.096 55.850 56.048 -0.171 0.000 1.412 211 H CB 0.529 29.987 29.762 -0.507 0.000 1.385 211 H HN 0.391 nan 8.280 nan 0.000 0.600 212 M N 5.784 124.893 119.600 -0.819 0.000 2.063 212 M HA 0.120 4.599 4.480 -0.002 0.000 0.348 212 M C -0.670 175.220 176.300 -0.683 0.000 1.180 212 M CA -0.897 54.081 55.300 -0.537 0.000 1.059 212 M CB 0.359 32.734 32.600 -0.375 0.000 1.544 212 M HN 0.510 nan 8.290 nan 0.000 0.447 213 L N 5.250 126.267 121.223 -0.344 0.000 2.540 213 L HA 0.073 4.412 4.340 -0.002 0.000 0.276 213 L C 0.626 177.440 176.870 -0.092 0.000 1.212 213 L CA 0.701 55.428 54.840 -0.189 0.000 0.893 213 L CB 0.285 42.216 42.059 -0.214 0.000 1.138 213 L HN 0.757 nan 8.230 nan 0.000 0.491 214 M N 1.982 121.600 119.600 0.031 0.000 2.202 214 M HA 0.311 4.790 4.480 -0.002 0.000 0.316 214 M C 0.448 176.817 176.300 0.114 0.000 1.138 214 M CA 0.004 55.335 55.300 0.051 0.000 1.151 214 M CB 0.734 33.381 32.600 0.078 0.000 1.422 214 M HN 0.556 nan 8.290 nan 0.000 0.471 215 S N 0.632 116.371 115.700 0.066 0.000 2.562 215 S HA 0.189 4.658 4.470 -0.002 0.000 0.281 215 S C 0.870 175.517 174.600 0.079 0.000 1.333 215 S CA -0.626 57.615 58.200 0.069 0.000 1.052 215 S CB 0.170 63.384 63.200 0.024 0.000 0.884 215 S HN 0.785 nan 8.310 nan 0.000 0.506 216 L N 4.044 125.299 121.223 0.055 0.000 2.362 216 L HA -0.037 4.302 4.340 -0.002 0.000 0.219 216 L C 2.293 179.190 176.870 0.044 0.000 1.134 216 L CA 0.714 55.558 54.840 0.007 0.000 0.807 216 L CB -0.354 41.650 42.059 -0.090 0.000 0.927 216 L HN 0.616 nan 8.230 nan 0.000 0.447 217 S N -0.501 115.216 115.700 0.028 0.000 2.561 217 S HA 0.233 4.702 4.470 -0.002 0.000 0.225 217 S C 0.874 175.448 174.600 -0.042 0.000 0.977 217 S CA 0.583 58.795 58.200 0.020 0.000 0.926 217 S CB -0.002 63.197 63.200 -0.001 0.000 0.769 217 S HN 0.658 nan 8.310 nan 0.000 0.533 218 G N 1.722 110.483 108.800 -0.064 0.000 2.603 218 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.686 218 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.686 218 G C -2.446 172.283 174.900 -0.285 0.000 1.286 218 G CA -0.410 44.501 45.100 -0.316 0.000 0.871 218 G HN 0.007 nan 8.290 nan 0.000 0.568 219 P HA -0.073 nan 4.420 nan 0.000 0.218 219 P C 1.264 178.452 177.300 -0.186 0.000 1.149 219 P CA 1.446 64.409 63.100 -0.227 0.000 0.817 219 P CB 0.040 31.597 31.700 -0.239 0.000 0.785 220 K N -0.604 119.654 120.400 -0.237 0.000 2.555 220 K HA -0.021 4.298 4.320 -0.002 0.000 0.193 220 K C 1.006 177.542 176.600 -0.108 0.000 1.032 220 K CA 0.383 56.580 56.287 -0.150 0.000 1.004 220 K CB -0.049 32.361 32.500 -0.150 0.000 0.804 220 K HN 0.029 nan 8.250 nan 0.000 0.496 221 K N 1.041 121.372 120.400 -0.115 0.000 2.118 221 K HA 0.119 4.438 4.320 -0.002 0.000 0.254 221 K C 0.353 176.925 176.600 -0.046 0.000 0.961 221 K CA -0.448 55.799 56.287 -0.066 0.000 0.876 221 K CB 0.925 33.390 32.500 -0.058 0.000 1.077 221 K HN -0.325 nan 8.250 nan 0.000 0.440 222 K N 1.578 121.964 120.400 -0.023 0.000 3.237 222 K HA 0.397 4.716 4.320 -0.002 0.000 0.182 222 K C 0.051 176.651 176.600 -0.000 0.000 1.145 222 K CA 0.081 56.359 56.287 -0.014 0.000 1.470 222 K CB -0.030 32.467 32.500 -0.005 0.000 2.031 222 K HN 0.567 nan 8.250 nan 0.000 0.521 223 M N -0.637 118.973 119.600 0.017 0.000 2.529 223 M HA -0.005 4.474 4.480 -0.002 0.000 0.291 223 M C -0.102 176.236 176.300 0.064 0.000 1.093 223 M CA -0.085 55.240 55.300 0.042 0.000 0.890 223 M CB 1.525 34.137 32.600 0.021 0.000 1.794 223 M HN 0.628 nan 8.290 nan 0.000 0.524 224 S N 0.328 116.100 115.700 0.119 0.000 2.524 224 S HA -0.194 4.275 4.470 -0.002 0.000 0.249 224 S C 1.174 175.836 174.600 0.103 0.000 1.261 224 S CA 2.288 60.574 58.200 0.144 0.000 1.551 224 S CB -0.330 62.933 63.200 0.104 0.000 1.976 224 S HN 0.770 nan 8.310 nan 0.000 0.639 225 K N 0.827 121.269 120.400 0.070 0.000 1.975 225 K HA 0.178 4.497 4.320 -0.002 0.000 0.217 225 K C 1.444 178.077 176.600 0.055 0.000 1.037 225 K CA 1.581 57.898 56.287 0.049 0.000 0.971 225 K CB -0.923 31.595 32.500 0.030 0.000 0.749 225 K HN 0.368 nan 8.250 nan 0.000 0.444 226 S N 2.474 118.205 115.700 0.051 0.000 2.582 226 S HA -0.002 4.467 4.470 -0.002 0.000 0.249 226 S C 0.809 175.455 174.600 0.076 0.000 1.072 226 S CA -0.223 58.008 58.200 0.051 0.000 1.115 226 S CB -0.221 62.999 63.200 0.034 0.000 0.790 226 S HN 0.289 nan 8.310 nan 0.000 0.459 227 D N 2.863 123.330 120.400 0.111 0.000 2.191 227 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 227 D C -0.874 175.549 176.300 0.205 0.000 1.003 227 D CA 1.385 55.486 54.000 0.168 0.000 0.867 227 D CB -1.964 38.995 40.800 0.265 0.000 0.926 227 D HN 0.329 nan 8.370 nan 0.000 0.450 228 P HA -0.220 nan 4.420 nan 0.000 0.217 228 P C 1.675 179.078 177.300 0.170 0.000 1.162 228 P CA 1.707 64.952 63.100 0.241 0.000 0.901 228 P CB -0.067 31.695 31.700 0.103 0.000 0.793 229 Q N -0.875 118.978 119.800 0.088 0.000 2.187 229 Q HA 0.018 4.357 4.340 -0.002 0.000 0.199 229 Q C 2.507 178.515 176.000 0.014 0.000 0.957 229 Q CA 1.654 57.483 55.803 0.043 0.000 0.857 229 Q CB -1.210 27.547 28.738 0.032 0.000 0.929 229 Q HN 0.340 nan 8.270 nan 0.000 0.453 230 G N 0.054 108.868 108.800 0.024 0.000 2.776 230 G HA2 0.251 4.210 3.960 -0.002 0.000 0.209 230 G HA3 0.251 4.210 3.960 -0.002 0.000 0.209 230 G C 0.211 175.091 174.900 -0.033 0.000 1.145 230 G CA 0.710 45.815 45.100 0.008 0.000 0.791 230 G HN 0.353 nan 8.290 nan 0.000 0.530 231 A N -0.362 122.374 122.820 -0.141 0.000 2.594 231 A HA 0.636 4.955 4.320 -0.002 0.000 0.295 231 A C -1.146 176.128 177.584 -0.517 0.000 1.071 231 A CA -0.668 51.175 52.037 -0.323 0.000 0.685 231 A CB 1.288 19.961 19.000 -0.545 0.000 1.285 231 A HN -0.018 nan 8.150 nan 0.000 0.405 232 I N 1.362 121.702 120.570 -0.384 0.000 2.365 232 I HA 0.420 4.589 4.170 -0.002 0.000 0.291 232 I C -0.812 175.002 176.117 -0.506 0.000 1.004 232 I CA -0.085 61.046 61.300 -0.283 0.000 1.311 232 I CB 0.181 38.154 38.000 -0.044 0.000 1.401 232 I HN 0.476 nan 8.210 nan 0.000 0.491 233 F N 4.902 124.788 119.950 -0.106 0.000 2.507 233 F HA 0.381 4.907 4.527 -0.002 0.000 0.327 233 F C 1.309 177.058 175.800 -0.084 0.000 1.068 233 F CA -0.868 57.056 58.000 -0.125 0.000 0.965 233 F CB 1.126 40.048 39.000 -0.130 0.000 1.192 233 F HN 0.274 nan 8.300 nan 0.000 0.476 234 M N 0.766 120.427 119.600 0.102 0.000 2.632 234 M HA -0.085 4.394 4.480 -0.002 0.000 0.256 234 M C 0.953 177.283 176.300 0.049 0.000 1.080 234 M CA 0.960 56.269 55.300 0.015 0.000 1.084 234 M CB -1.457 31.089 32.600 -0.089 0.000 1.439 234 M HN 0.654 nan 8.290 nan 0.000 0.509 235 D N -1.577 118.874 120.400 0.085 0.000 2.379 235 D HA 0.022 4.661 4.640 -0.002 0.000 0.208 235 D C -0.142 176.173 176.300 0.024 0.000 1.065 235 D CA -0.193 53.823 54.000 0.027 0.000 0.848 235 D CB 0.027 40.808 40.800 -0.033 0.000 0.949 235 D HN 0.014 nan 8.370 nan 0.000 0.509 236 D N 1.711 122.151 120.400 0.067 0.000 2.455 236 D HA 0.059 4.698 4.640 -0.002 0.000 0.241 236 D C 0.848 177.166 176.300 0.030 0.000 1.138 236 D CA 0.377 54.410 54.000 0.055 0.000 0.877 236 D CB 1.246 42.092 40.800 0.076 0.000 1.187 236 D HN 0.304 nan 8.370 nan 0.000 0.451 237 T N -0.827 113.737 114.554 0.018 0.000 2.726 237 T HA 0.102 4.451 4.350 -0.002 0.000 0.294 237 T C 1.269 175.977 174.700 0.015 0.000 1.013 237 T CA -0.476 61.633 62.100 0.014 0.000 0.996 237 T CB 1.060 69.932 68.868 0.006 0.000 1.016 237 T HN 0.311 nan 8.240 nan 0.000 0.529 238 E N -0.235 119.973 120.200 0.013 0.000 2.085 238 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 238 E C 2.247 178.850 176.600 0.004 0.000 0.994 238 E CA 1.277 57.683 56.400 0.010 0.000 0.801 238 E CB -0.097 29.608 29.700 0.008 0.000 0.743 238 E HN 0.768 nan 8.360 nan 0.000 0.453 239 Q N 0.620 120.422 119.800 0.003 0.000 2.124 239 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 239 Q C 1.730 177.730 176.000 -0.000 0.000 0.977 239 Q CA 1.374 57.176 55.803 -0.001 0.000 0.850 239 Q CB 0.109 28.846 28.738 -0.001 0.000 0.901 239 Q HN 0.315 nan 8.270 nan 0.000 0.429 240 E N -0.593 119.609 120.200 0.004 0.000 2.072 240 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 240 E C 2.095 178.697 176.600 0.003 0.000 0.985 240 E CA 1.275 57.680 56.400 0.008 0.000 0.801 240 E CB 0.131 29.841 29.700 0.018 0.000 0.750 240 E HN 0.163 nan 8.360 nan 0.000 0.452 241 V N 0.918 120.834 119.914 0.002 0.000 2.295 241 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 241 V C 2.258 178.340 176.094 -0.020 0.000 1.049 241 V CA 1.937 64.231 62.300 -0.009 0.000 1.024 241 V CB -0.450 31.373 31.823 0.001 0.000 0.648 241 V HN 0.208 nan 8.190 nan 0.000 0.447 242 S N -0.519 115.173 115.700 -0.013 0.000 2.383 242 S HA -0.242 4.227 4.470 -0.002 0.000 0.229 242 S C 2.026 176.614 174.600 -0.019 0.000 1.030 242 S CA 1.752 59.943 58.200 -0.016 0.000 1.002 242 S CB -0.284 62.909 63.200 -0.012 0.000 0.829 242 S HN 0.682 nan 8.310 nan 0.000 0.467 243 E N 1.450 121.641 120.200 -0.014 0.000 2.152 243 E HA -0.023 4.326 4.350 -0.002 0.000 0.192 243 E C 1.794 178.382 176.600 -0.018 0.000 0.983 243 E CA 1.214 57.606 56.400 -0.013 0.000 0.818 243 E CB -0.066 29.630 29.700 -0.006 0.000 0.758 243 E HN 0.378 nan 8.360 nan 0.000 0.467 244 K N -0.132 120.252 120.400 -0.027 0.000 2.155 244 K HA -0.018 4.301 4.320 -0.002 0.000 0.203 244 K C 1.774 178.333 176.600 -0.067 0.000 1.052 244 K CA 0.836 57.098 56.287 -0.042 0.000 0.948 244 K CB 0.030 32.498 32.500 -0.053 0.000 0.728 244 K HN 0.184 nan 8.250 nan 0.000 0.448 245 I N 0.641 121.167 120.570 -0.073 0.000 2.353 245 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 245 I C 2.455 178.544 176.117 -0.048 0.000 1.119 245 I CA 1.159 62.408 61.300 -0.084 0.000 1.417 245 I CB -1.063 36.894 38.000 -0.071 0.000 1.078 245 I HN 0.100 nan 8.210 nan 0.000 0.421 246 S N 0.903 116.583 115.700 -0.032 0.000 2.382 246 S HA -0.152 4.317 4.470 -0.002 0.000 0.228 246 S C 2.120 176.712 174.600 -0.014 0.000 1.027 246 S CA 1.153 59.340 58.200 -0.021 0.000 0.991 246 S CB -0.070 63.121 63.200 -0.016 0.000 0.823 246 S HN 0.375 nan 8.310 nan 0.000 0.469 247 R N 0.901 121.394 120.500 -0.011 0.000 2.193 247 R HA 0.241 4.580 4.340 -0.002 0.000 0.213 247 R C 1.063 177.374 176.300 0.019 0.000 1.055 247 R CA 0.483 56.586 56.100 0.004 0.000 0.995 247 R CB -0.449 29.855 30.300 0.006 0.000 0.893 247 R HN 0.448 nan 8.270 nan 0.000 0.459 248 A N 1.476 124.298 122.820 0.002 0.000 2.561 248 A HA -0.137 4.182 4.320 -0.002 0.000 0.234 248 A C -0.405 177.228 177.584 0.082 0.000 1.055 248 A CA -0.024 52.029 52.037 0.027 0.000 0.756 248 A CB -0.215 18.766 19.000 -0.032 0.000 0.986 248 A HN 0.314 nan 8.150 nan 0.000 0.505 249 Y N 1.341 121.639 120.300 -0.003 0.000 2.610 249 Y HA 0.314 4.863 4.550 -0.001 0.000 0.332 249 Y C 0.274 176.197 175.900 0.038 0.000 1.201 249 Y CA 0.506 58.615 58.100 0.015 0.000 1.465 249 Y CB 0.362 38.830 38.460 0.013 0.000 1.283 249 Y HN 0.830 nan 8.280 nan 0.000 0.563 250 C N 7.168 126.213 119.300 -0.425 0.000 2.924 250 C HA 0.541 5.000 4.460 -0.002 0.000 0.400 250 C C -0.228 174.575 174.990 -0.312 0.000 1.032 250 C CA 0.235 59.106 59.018 -0.245 0.000 1.236 250 C CB -0.375 27.332 27.740 -0.056 0.000 1.660 250 C HN 1.088 nan 8.230 nan 0.000 0.510 251 T N 0.923 115.348 114.554 -0.216 0.000 2.844 251 T HA 0.511 4.860 4.350 -0.002 0.000 0.274 251 T C 0.434 175.169 174.700 0.057 0.000 0.991 251 T CA -0.209 61.819 62.100 -0.120 0.000 0.983 251 T CB 1.127 69.939 68.868 -0.094 0.000 1.310 251 T HN 0.491 nan 8.240 nan 0.000 0.596 252 D N 0.745 121.179 120.400 0.057 0.000 2.340 252 D HA 0.103 4.742 4.640 -0.002 0.000 0.220 252 D C 0.456 176.905 176.300 0.248 0.000 1.039 252 D CA 0.303 54.359 54.000 0.093 0.000 0.866 252 D CB 0.216 41.027 40.800 0.019 0.000 0.913 252 D HN 0.616 nan 8.370 nan 0.000 0.523 253 E N -0.001 120.322 120.200 0.204 0.000 2.222 253 E HA 0.182 4.531 4.350 -0.002 0.000 0.272 253 E C 0.976 177.556 176.600 -0.032 0.000 0.982 253 E CA -0.246 56.227 56.400 0.121 0.000 0.842 253 E CB 1.044 30.800 29.700 0.093 0.000 1.144 253 E HN -0.097 nan 8.360 nan 0.000 0.397 254 T N -1.036 113.305 114.554 -0.355 0.000 2.985 254 T HA -0.024 4.325 4.350 -0.002 0.000 0.266 254 T C 0.703 175.211 174.700 -0.319 0.000 1.076 254 T CA -0.091 61.501 62.100 -0.847 0.000 1.135 254 T CB -0.257 67.636 68.868 -1.625 0.000 0.890 254 T HN 0.364 nan 8.240 nan 0.000 0.480 255 F N 3.711 123.522 119.950 -0.231 0.000 2.572 255 F HA 0.252 4.778 4.527 -0.002 0.000 0.370 255 F C 0.339 176.164 175.800 0.042 0.000 1.103 255 F CA -0.674 57.288 58.000 -0.064 0.000 1.286 255 F CB -0.203 38.775 39.000 -0.038 0.000 1.105 255 F HN 0.202 nan 8.300 nan 0.000 0.583 256 D N 2.773 122.822 120.400 -0.586 0.000 2.811 256 D HA -0.345 4.294 4.640 -0.002 0.000 0.231 256 D C -0.521 175.795 176.300 0.026 0.000 1.157 256 D CA 1.030 54.801 54.000 -0.382 0.000 0.716 256 D CB -1.448 39.061 40.800 -0.486 0.000 1.077 256 D HN 0.728 nan 8.370 nan 0.000 0.428 257 N N 0.219 118.969 118.700 0.083 0.000 2.511 257 N HA 0.210 4.949 4.740 -0.002 0.000 0.249 257 N C -1.416 174.231 175.510 0.229 0.000 0.971 257 N CA -1.750 51.410 53.050 0.183 0.000 0.938 257 N CB 1.627 40.175 38.487 0.102 0.000 1.131 257 N HN -0.239 nan 8.380 nan 0.000 0.505 258 P HA -0.168 nan 4.420 nan 0.000 0.220 258 P C 1.223 178.672 177.300 0.249 0.000 1.148 258 P CA 0.813 64.062 63.100 0.249 0.000 0.803 258 P CB 0.359 32.169 31.700 0.183 0.000 0.782 259 I N -0.934 119.761 120.570 0.208 0.000 2.252 259 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 259 I C 2.441 178.717 176.117 0.266 0.000 1.102 259 I CA 1.174 62.599 61.300 0.208 0.000 1.385 259 I CB -1.713 36.435 38.000 0.247 0.000 1.064 259 I HN -0.107 nan 8.210 nan 0.000 0.414 260 F N 1.955 121.961 119.950 0.092 0.000 2.171 260 F HA -0.206 4.320 4.527 -0.002 0.000 0.300 260 F C 2.542 178.348 175.800 0.009 0.000 1.090 260 F CA 1.829 59.770 58.000 -0.099 0.000 1.293 260 F CB -0.247 38.451 39.000 -0.503 0.000 1.013 260 F HN 0.110 nan 8.300 nan 0.000 0.486 261 E N -1.038 119.231 120.200 0.115 0.000 2.077 261 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 261 E C 2.156 178.853 176.600 0.162 0.000 0.989 261 E CA 1.609 58.113 56.400 0.174 0.000 0.800 261 E CB -0.403 29.502 29.700 0.341 0.000 0.746 261 E HN 0.512 nan 8.360 nan 0.000 0.452 262 Y N 0.385 120.704 120.300 0.032 0.000 2.224 262 Y HA -0.152 4.398 4.550 -0.001 0.000 0.289 262 Y C 2.020 177.894 175.900 -0.044 0.000 1.146 262 Y CA 1.121 59.234 58.100 0.023 0.000 1.182 262 Y CB -0.086 38.393 38.460 0.031 0.000 0.983 262 Y HN 0.129 nan 8.280 nan 0.000 0.524 263 I N -0.280 120.303 120.570 0.022 0.000 2.202 263 I HA -0.318 3.851 4.170 -0.002 0.000 0.242 263 I C 2.525 178.485 176.117 -0.261 0.000 1.091 263 I CA 1.589 62.824 61.300 -0.109 0.000 1.368 263 I CB -0.324 37.587 38.000 -0.149 0.000 1.058 263 I HN 0.106 nan 8.210 nan 0.000 0.410 264 K N 0.666 120.757 120.400 -0.515 0.000 2.007 264 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 264 K C 2.139 178.427 176.600 -0.520 0.000 1.047 264 K CA 1.662 57.551 56.287 -0.664 0.000 0.937 264 K CB -0.180 31.649 32.500 -1.117 0.000 0.718 264 K HN 0.209 nan 8.250 nan 0.000 0.438 265 Y N 0.283 120.452 120.300 -0.217 0.000 2.519 265 Y HA 0.039 4.587 4.550 -0.002 0.000 0.287 265 Y C 1.715 177.542 175.900 -0.122 0.000 1.128 265 Y CA 0.327 58.338 58.100 -0.148 0.000 1.282 265 Y CB 0.356 38.745 38.460 -0.118 0.000 1.027 265 Y HN 0.018 nan 8.280 nan 0.000 0.551 266 L N -2.061 119.158 121.223 -0.007 0.000 2.777 266 L HA 0.064 4.403 4.340 -0.002 0.000 0.172 266 L C 1.875 178.779 176.870 0.056 0.000 1.179 266 L CA 0.100 54.932 54.840 -0.013 0.000 0.859 266 L CB -0.641 41.353 42.059 -0.109 0.000 1.269 266 L HN -0.001 nan 8.230 nan 0.000 0.511 267 L N 0.238 121.503 121.223 0.070 0.000 1.989 267 L HA -0.241 4.098 4.340 -0.002 0.000 0.211 267 L C 2.608 179.572 176.870 0.156 0.000 1.071 267 L CA 1.190 56.132 54.840 0.170 0.000 0.749 267 L CB -0.550 41.572 42.059 0.104 0.000 0.890 267 L HN 0.255 nan 8.230 nan 0.000 0.431 268 L N 0.016 121.249 121.223 0.016 0.000 2.046 268 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 268 L C 2.766 179.653 176.870 0.028 0.000 1.077 268 L CA 1.684 56.524 54.840 -0.000 0.000 0.747 268 L CB -0.501 41.512 42.059 -0.076 0.000 0.896 268 L HN 0.085 nan 8.230 nan 0.000 0.432 269 R N -1.562 118.945 120.500 0.011 0.000 2.092 269 R HA -0.212 4.127 4.340 -0.002 0.000 0.231 269 R C 2.187 178.499 176.300 0.019 0.000 1.119 269 R CA 1.747 57.850 56.100 0.005 0.000 0.970 269 R CB -0.688 29.614 30.300 0.004 0.000 0.864 269 R HN 0.584 nan 8.270 nan 0.000 0.440 270 W N 0.541 121.755 121.300 -0.144 0.000 2.407 270 W HA -0.094 4.565 4.660 -0.002 0.000 0.305 270 W C 1.124 177.438 176.519 -0.342 0.000 1.196 270 W CA 1.225 58.399 57.345 -0.284 0.000 1.311 270 W CB -0.146 29.058 29.460 -0.427 0.000 1.135 270 W HN 0.011 nan 8.180 nan 0.000 0.514 271 F N 0.028 120.066 119.950 0.147 0.000 2.619 271 F HA 0.169 4.696 4.527 -0.001 0.000 0.293 271 F C 2.322 178.109 175.800 -0.020 0.000 1.119 271 F CA 1.417 59.453 58.000 0.060 0.000 1.445 271 F CB -0.414 38.628 39.000 0.069 0.000 1.119 271 F HN 0.132 nan 8.300 nan 0.000 0.573 272 G N -0.164 108.706 108.800 0.118 0.000 2.458 272 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.237 272 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.237 272 G C 0.451 175.390 174.900 0.066 0.000 1.113 272 G CA 0.583 45.714 45.100 0.053 0.000 0.655 272 G HN 0.278 nan 8.290 nan 0.000 0.513 273 T N 1.145 115.757 114.554 0.096 0.000 2.928 273 T HA 0.659 5.008 4.350 -0.002 0.000 0.296 273 T C -0.525 174.193 174.700 0.030 0.000 1.000 273 T CA -0.458 61.684 62.100 0.071 0.000 0.989 273 T CB 1.961 70.873 68.868 0.073 0.000 1.005 273 T HN 0.489 nan 8.240 nan 0.000 0.442 274 L N 3.228 124.464 121.223 0.021 0.000 2.385 274 L HA 0.547 4.886 4.340 -0.002 0.000 0.273 274 L C 0.199 177.166 176.870 0.161 0.000 0.990 274 L CA -0.842 53.958 54.840 -0.068 0.000 0.821 274 L CB 1.992 43.928 42.059 -0.205 0.000 1.279 274 L HN 0.606 nan 8.230 nan 0.000 0.412 275 N N 3.450 122.306 118.700 0.261 0.000 2.558 275 N HA 0.385 5.124 4.740 -0.002 0.000 0.233 275 N C -1.450 174.230 175.510 0.284 0.000 1.038 275 N CA -0.655 52.536 53.050 0.236 0.000 0.934 275 N CB 0.620 39.209 38.487 0.171 0.000 1.175 275 N HN 0.302 nan 8.380 nan 0.000 0.512 276 L N 3.779 125.192 121.223 0.317 0.000 2.305 276 L HA 0.354 4.693 4.340 -0.002 0.000 0.284 276 L C 0.364 177.376 176.870 0.237 0.000 1.013 276 L CA -0.520 54.479 54.840 0.265 0.000 0.819 276 L CB 0.673 42.855 42.059 0.204 0.000 1.227 276 L HN 0.673 nan 8.230 nan 0.000 0.417 277 C N 3.508 122.887 119.300 0.132 0.000 4.114 277 C HA -0.089 4.370 4.460 -0.002 0.000 0.300 277 C C 1.525 176.564 174.990 0.083 0.000 1.423 277 C CA 0.678 59.747 59.018 0.086 0.000 2.034 277 C CB -2.558 25.222 27.740 0.068 0.000 1.299 277 C HN 1.384 nan 8.230 nan 0.000 0.727 278 G N -0.057 108.786 108.800 0.071 0.000 2.153 278 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.252 278 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.252 278 G C -0.274 174.636 174.900 0.017 0.000 0.994 278 G CA 0.967 46.090 45.100 0.038 0.000 0.698 278 G HN 0.996 nan 8.290 nan 0.000 0.521 279 K N -0.184 120.234 120.400 0.029 0.000 2.464 279 K HA 0.655 4.974 4.320 -0.002 0.000 0.253 279 K C -0.150 176.318 176.600 -0.220 0.000 0.933 279 K CA -1.295 54.913 56.287 -0.132 0.000 0.801 279 K CB 1.042 33.417 32.500 -0.207 0.000 1.271 279 K HN -0.044 nan 8.250 nan 0.000 0.430 280 I N 4.373 124.765 120.570 -0.297 0.000 2.342 280 I HA 0.243 4.412 4.170 -0.002 0.000 0.291 280 I C -0.646 175.245 176.117 -0.377 0.000 1.010 280 I CA -0.326 60.857 61.300 -0.195 0.000 1.308 280 I CB 0.162 38.107 38.000 -0.092 0.000 1.400 280 I HN 0.563 nan 8.210 nan 0.000 0.488 281 Y N 3.221 123.535 120.300 0.023 0.000 2.409 281 Y HA 0.381 4.930 4.550 -0.002 0.000 0.343 281 Y C 1.082 176.986 175.900 0.008 0.000 0.973 281 Y CA -0.671 57.441 58.100 0.020 0.000 1.064 281 Y CB 2.076 40.552 38.460 0.027 0.000 1.207 281 Y HN 0.604 nan 8.280 nan 0.000 0.452 282 T N -3.127 111.517 114.554 0.150 0.000 3.058 282 T HA 0.256 4.605 4.350 -0.002 0.000 0.278 282 T C -0.655 174.087 174.700 0.070 0.000 0.974 282 T CA -0.126 62.024 62.100 0.084 0.000 0.893 282 T CB -0.285 68.611 68.868 0.045 0.000 1.138 282 T HN 0.620 nan 8.240 nan 0.000 0.529 283 D N -0.421 120.039 120.400 0.100 0.000 2.859 283 D HA 0.422 5.061 4.640 -0.002 0.000 0.223 283 D C 0.558 176.900 176.300 0.069 0.000 1.218 283 D CA -0.961 53.077 54.000 0.063 0.000 0.850 283 D CB 0.956 41.790 40.800 0.056 0.000 1.656 283 D HN -0.131 nan 8.370 nan 0.000 0.484 284 I N 1.118 121.698 120.570 0.015 0.000 2.567 284 I HA -0.179 3.990 4.170 -0.002 0.000 0.257 284 I C 1.607 177.771 176.117 0.078 0.000 1.184 284 I CA 1.441 62.745 61.300 0.006 0.000 1.451 284 I CB -0.243 37.716 38.000 -0.067 0.000 1.089 284 I HN 0.433 nan 8.210 nan 0.000 0.441 285 E N 0.013 120.256 120.200 0.071 0.000 2.051 285 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 285 E C 2.291 178.955 176.600 0.106 0.000 0.991 285 E CA 1.623 58.069 56.400 0.077 0.000 0.799 285 E CB -0.744 28.990 29.700 0.058 0.000 0.748 285 E HN 0.446 nan 8.360 nan 0.000 0.449 286 S N 0.972 116.761 115.700 0.149 0.000 2.402 286 S HA -0.021 4.448 4.470 -0.002 0.000 0.229 286 S C 2.154 176.899 174.600 0.241 0.000 1.021 286 S CA 0.546 58.887 58.200 0.235 0.000 0.974 286 S CB -0.175 63.224 63.200 0.333 0.000 0.800 286 S HN 0.192 nan 8.310 nan 0.000 0.484 287 I N 1.304 121.920 120.570 0.077 0.000 2.252 287 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 287 I C 2.885 179.067 176.117 0.109 0.000 1.102 287 I CA 1.015 62.215 61.300 -0.166 0.000 1.385 287 I CB -0.329 37.568 38.000 -0.171 0.000 1.064 287 I HN 0.273 nan 8.210 nan 0.000 0.414 288 Q N 1.214 121.105 119.800 0.152 0.000 2.084 288 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 288 Q C 1.967 177.999 176.000 0.053 0.000 0.978 288 Q CA 1.790 57.616 55.803 0.040 0.000 0.844 288 Q CB -0.032 28.698 28.738 -0.013 0.000 0.898 288 Q HN 0.582 nan 8.270 nan 0.000 0.426 289 E N 0.122 120.372 120.200 0.083 0.000 2.077 289 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 289 E C 1.382 178.047 176.600 0.108 0.000 0.989 289 E CA 1.228 57.678 56.400 0.083 0.000 0.800 289 E CB 0.012 29.767 29.700 0.090 0.000 0.746 289 E HN 0.345 nan 8.360 nan 0.000 0.452 290 D N -0.109 120.379 120.400 0.147 0.000 2.347 290 D HA -0.036 4.603 4.640 -0.002 0.000 0.213 290 D C 1.354 177.720 176.300 0.110 0.000 0.985 290 D CA 0.100 54.185 54.000 0.142 0.000 0.879 290 D CB -0.209 40.730 40.800 0.232 0.000 0.919 290 D HN 0.052 nan 8.370 nan 0.000 0.526 291 F N 2.448 122.389 119.950 -0.015 0.000 2.043 291 F HA -0.347 4.179 4.527 -0.001 0.000 0.297 291 F C 2.523 178.311 175.800 -0.020 0.000 1.118 291 F CA 2.234 60.218 58.000 -0.027 0.000 1.202 291 F CB -0.259 38.702 39.000 -0.065 0.000 0.965 291 F HN 0.004 nan 8.300 nan 0.000 0.482 292 S N -0.709 115.062 115.700 0.118 0.000 2.402 292 S HA -0.232 4.237 4.470 -0.002 0.000 0.233 292 S C 1.891 176.455 174.600 -0.060 0.000 1.030 292 S CA 1.362 59.578 58.200 0.027 0.000 1.003 292 S CB -1.233 62.004 63.200 0.061 0.000 0.813 292 S HN 0.518 nan 8.310 nan 0.000 0.477 293 S N 0.360 116.034 115.700 -0.044 0.000 2.575 293 S HA 0.357 4.826 4.470 -0.002 0.000 0.215 293 S C 0.568 175.123 174.600 -0.074 0.000 0.966 293 S CA -0.480 57.694 58.200 -0.043 0.000 0.911 293 S CB -0.614 62.583 63.200 -0.005 0.000 0.780 293 S HN 0.463 nan 8.310 nan 0.000 0.514 294 M N 3.331 122.843 119.600 -0.146 0.000 2.228 294 M HA 0.170 4.649 4.480 -0.002 0.000 0.351 294 M C 0.435 176.638 176.300 -0.162 0.000 1.233 294 M CA -0.236 54.971 55.300 -0.156 0.000 1.129 294 M CB 0.309 32.755 32.600 -0.256 0.000 1.604 294 M HN 0.184 nan 8.290 nan 0.000 0.457 295 N N 3.256 121.897 118.700 -0.098 0.000 2.438 295 N HA -0.022 4.717 4.740 -0.002 0.000 0.267 295 N C 0.327 175.772 175.510 -0.108 0.000 1.222 295 N CA 0.189 53.188 53.050 -0.085 0.000 0.930 295 N CB 0.781 39.238 38.487 -0.050 0.000 1.083 295 N HN 0.501 nan 8.380 nan 0.000 0.476 296 K N 4.018 124.343 120.400 -0.126 0.000 2.211 296 K HA -0.064 4.255 4.320 -0.002 0.000 0.203 296 K C 1.557 178.113 176.600 -0.074 0.000 1.050 296 K CA 0.926 57.137 56.287 -0.127 0.000 0.945 296 K CB 0.060 32.483 32.500 -0.129 0.000 0.732 296 K HN 0.604 nan 8.250 nan 0.000 0.451 297 R N 0.709 121.175 120.500 -0.056 0.000 2.090 297 R HA -0.044 4.295 4.340 -0.002 0.000 0.228 297 R C 2.150 178.432 176.300 -0.029 0.000 1.110 297 R CA 1.019 57.096 56.100 -0.038 0.000 0.973 297 R CB -0.067 30.214 30.300 -0.032 0.000 0.869 297 R HN 0.335 nan 8.270 nan 0.000 0.440 298 E N 0.688 120.869 120.200 -0.031 0.000 2.072 298 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 298 E C 1.904 178.499 176.600 -0.008 0.000 0.985 298 E CA 0.782 57.171 56.400 -0.018 0.000 0.801 298 E CB -0.047 29.644 29.700 -0.015 0.000 0.750 298 E HN 0.068 nan 8.360 nan 0.000 0.452 299 L N 1.767 122.976 121.223 -0.024 0.000 2.017 299 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 299 L C 1.865 178.746 176.870 0.017 0.000 1.073 299 L CA 1.893 56.728 54.840 -0.008 0.000 0.745 299 L CB -0.178 41.841 42.059 -0.068 0.000 0.894 299 L HN -0.103 nan 8.230 nan 0.000 0.432 300 K N -1.293 119.106 120.400 -0.002 0.000 2.097 300 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 300 K C 1.897 178.502 176.600 0.008 0.000 1.049 300 K CA 1.796 58.086 56.287 0.005 0.000 0.933 300 K CB -0.317 32.176 32.500 -0.013 0.000 0.717 300 K HN 0.426 nan 8.250 nan 0.000 0.442 301 T N 1.423 115.978 114.554 0.001 0.000 2.708 301 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 301 T C 1.293 175.993 174.700 0.001 0.000 1.037 301 T CA 1.534 63.630 62.100 -0.006 0.000 1.146 301 T CB -0.242 68.618 68.868 -0.014 0.000 0.865 301 T HN 0.194 nan 8.240 nan 0.000 0.435 302 D N 0.688 121.104 120.400 0.026 0.000 2.097 302 D HA -0.048 4.591 4.640 -0.002 0.000 0.195 302 D C 2.325 178.716 176.300 0.152 0.000 0.989 302 D CA 0.663 54.699 54.000 0.059 0.000 0.827 302 D CB -0.549 40.330 40.800 0.132 0.000 0.966 302 D HN 0.165 nan 8.370 nan 0.000 0.456 303 V N 1.595 121.598 119.914 0.149 0.000 2.287 303 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 303 V C 2.550 178.725 176.094 0.135 0.000 1.053 303 V CA 1.995 64.397 62.300 0.170 0.000 1.027 303 V CB -0.799 31.088 31.823 0.106 0.000 0.646 303 V HN 0.193 nan 8.190 nan 0.000 0.447 304 A N 0.043 122.899 122.820 0.061 0.000 1.933 304 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 304 A C 2.048 179.649 177.584 0.027 0.000 1.175 304 A CA 1.966 54.022 52.037 0.032 0.000 0.628 304 A CB -0.650 18.351 19.000 0.001 0.000 0.814 304 A HN 0.592 nan 8.150 nan 0.000 0.444 305 N N -1.051 117.642 118.700 -0.012 0.000 2.120 305 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 305 N C 1.512 176.965 175.510 -0.095 0.000 1.024 305 N CA 1.589 54.585 53.050 -0.090 0.000 0.852 305 N CB -0.610 37.762 38.487 -0.191 0.000 1.003 305 N HN 0.688 nan 8.380 nan 0.000 0.424 306 Y N 1.007 121.286 120.300 -0.035 0.000 2.242 306 Y HA 0.015 4.564 4.550 -0.001 0.000 0.291 306 Y C 2.258 178.237 175.900 0.131 0.000 1.137 306 Y CA 0.633 58.701 58.100 -0.053 0.000 1.181 306 Y CB -0.121 38.278 38.460 -0.102 0.000 0.989 306 Y HN 0.007 nan 8.280 nan 0.000 0.527 307 I N -0.093 120.630 120.570 0.255 0.000 2.226 307 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 307 I C 1.860 178.042 176.117 0.109 0.000 1.100 307 I CA 1.125 62.528 61.300 0.172 0.000 1.374 307 I CB -0.400 37.672 38.000 0.121 0.000 1.057 307 I HN 0.277 nan 8.210 nan 0.000 0.413 308 N N 0.346 119.094 118.700 0.081 0.000 2.289 308 N HA -0.129 4.610 4.740 -0.002 0.000 0.184 308 N C 1.805 177.361 175.510 0.076 0.000 1.016 308 N CA 1.487 54.570 53.050 0.054 0.000 0.872 308 N CB -0.343 38.160 38.487 0.026 0.000 0.973 308 N HN 0.324 nan 8.380 nan 0.000 0.433 309 T N 1.594 116.221 114.554 0.121 0.000 2.777 309 T HA 0.040 4.389 4.350 -0.002 0.000 0.266 309 T C 2.093 176.917 174.700 0.208 0.000 1.040 309 T CA 0.567 62.773 62.100 0.177 0.000 1.141 309 T CB -0.007 69.010 68.868 0.248 0.000 0.868 309 T HN 0.184 nan 8.240 nan 0.000 0.444 310 I N 0.781 121.466 120.570 0.191 0.000 2.142 310 I HA -0.125 4.044 4.170 -0.002 0.000 0.240 310 I C 2.215 178.307 176.117 -0.043 0.000 1.078 310 I CA 1.436 62.721 61.300 -0.025 0.000 1.343 310 I CB -0.453 37.352 38.000 -0.324 0.000 1.046 310 I HN 0.205 nan 8.210 nan 0.000 0.405 311 I N 0.669 121.226 120.570 -0.022 0.000 2.567 311 I HA -0.269 3.900 4.170 -0.002 0.000 0.257 311 I C 1.807 177.949 176.117 0.043 0.000 1.184 311 I CA 1.039 62.335 61.300 -0.007 0.000 1.451 311 I CB -0.562 37.440 38.000 0.004 0.000 1.089 311 I HN 0.235 nan 8.210 nan 0.000 0.441 312 D N 1.037 121.475 120.400 0.063 0.000 2.218 312 D HA -0.123 4.516 4.640 -0.002 0.000 0.204 312 D C 2.300 178.659 176.300 0.098 0.000 0.976 312 D CA 1.046 55.095 54.000 0.081 0.000 0.853 312 D CB -0.093 40.757 40.800 0.083 0.000 0.939 312 D HN 0.323 nan 8.370 nan 0.000 0.481 313 L N -0.233 121.047 121.223 0.095 0.000 2.083 313 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 313 L C 2.434 179.374 176.870 0.117 0.000 1.083 313 L CA 0.614 55.516 54.840 0.103 0.000 0.752 313 L CB -0.307 41.809 42.059 0.095 0.000 0.899 313 L HN -0.034 nan 8.230 nan 0.000 0.433 314 V N -0.372 119.610 119.914 0.114 0.000 2.379 314 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 314 V C 2.575 178.872 176.094 0.339 0.000 1.044 314 V CA 1.474 63.902 62.300 0.214 0.000 1.036 314 V CB -0.593 31.322 31.823 0.154 0.000 0.664 314 V HN 0.386 nan 8.190 nan 0.000 0.453 315 R N 0.154 120.781 120.500 0.213 0.000 2.091 315 R HA -0.235 4.104 4.340 -0.002 0.000 0.238 315 R C 2.347 178.765 176.300 0.197 0.000 1.136 315 R CA 1.900 58.115 56.100 0.193 0.000 0.959 315 R CB -0.321 30.047 30.300 0.113 0.000 0.856 315 R HN 0.479 nan 8.270 nan 0.000 0.437 316 E N 0.087 120.383 120.200 0.160 0.000 2.106 316 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 316 E C 1.779 178.452 176.600 0.122 0.000 0.984 316 E CA 1.375 57.849 56.400 0.123 0.000 0.806 316 E CB -0.132 29.630 29.700 0.102 0.000 0.750 316 E HN 0.377 nan 8.360 nan 0.000 0.458 317 H N -1.099 117.989 119.070 0.030 0.000 2.319 317 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 317 H C 1.065 176.283 175.328 -0.183 0.000 1.092 317 H CA 2.001 57.986 56.048 -0.105 0.000 1.302 317 H CB -0.312 29.334 29.762 -0.192 0.000 1.373 317 H HN 0.217 nan 8.280 nan 0.000 0.497 318 F N 0.285 120.302 119.950 0.112 0.000 2.795 318 F HA 0.103 4.629 4.527 -0.002 0.000 0.303 318 F C 1.822 177.627 175.800 0.008 0.000 1.186 318 F CA 0.421 58.452 58.000 0.051 0.000 1.415 318 F CB 0.118 39.189 39.000 0.117 0.000 1.106 318 F HN 0.113 nan 8.300 nan 0.000 0.558 319 K N 0.133 120.588 120.400 0.093 0.000 2.379 319 K HA 0.035 4.354 4.320 -0.002 0.000 0.194 319 K C 0.488 177.087 176.600 -0.002 0.000 1.031 319 K CA 0.070 56.391 56.287 0.057 0.000 1.037 319 K CB 0.193 32.722 32.500 0.049 0.000 0.824 319 K HN 0.121 nan 8.250 nan 0.000 0.516 320 K N 1.586 121.941 120.400 -0.074 0.000 2.472 320 K HA -0.021 4.298 4.320 -0.002 0.000 0.280 320 K C -2.077 174.490 176.600 -0.056 0.000 1.028 320 K CA -1.050 55.176 56.287 -0.102 0.000 1.045 320 K CB 0.493 32.862 32.500 -0.220 0.000 0.902 320 K HN -0.155 nan 8.250 nan 0.000 0.478 321 P HA -0.197 nan 4.420 nan 0.000 0.217 321 P C 0.205 177.498 177.300 -0.012 0.000 1.148 321 P CA 1.244 64.337 63.100 -0.013 0.000 0.828 321 P CB 0.269 31.962 31.700 -0.011 0.000 0.783 322 E N -1.046 119.136 120.200 -0.031 0.000 2.338 322 E HA -0.049 4.300 4.350 -0.002 0.000 0.197 322 E C 1.303 177.897 176.600 -0.009 0.000 1.007 322 E CA 0.706 57.093 56.400 -0.022 0.000 0.849 322 E CB -0.656 29.023 29.700 -0.036 0.000 0.774 322 E HN 0.310 nan 8.360 nan 0.000 0.506 323 L N 0.208 121.423 121.223 -0.013 0.000 2.769 323 L HA 0.168 4.507 4.340 -0.002 0.000 0.240 323 L C 1.659 178.602 176.870 0.123 0.000 1.163 323 L CA 0.114 54.985 54.840 0.052 0.000 0.962 323 L CB 0.043 42.091 42.059 -0.017 0.000 1.258 323 L HN 0.120 nan 8.230 nan 0.000 0.513 324 S N -0.839 114.902 115.700 0.069 0.000 2.382 324 S HA -0.156 4.313 4.470 -0.002 0.000 0.228 324 S C 1.710 176.336 174.600 0.043 0.000 1.027 324 S CA 0.748 58.983 58.200 0.060 0.000 0.991 324 S CB -0.050 63.167 63.200 0.030 0.000 0.823 324 S HN 0.359 nan 8.310 nan 0.000 0.469 325 E N 1.391 121.614 120.200 0.039 0.000 2.031 325 E HA -0.050 4.299 4.350 -0.002 0.000 0.193 325 E C 2.090 178.704 176.600 0.024 0.000 0.994 325 E CA 1.024 57.438 56.400 0.023 0.000 0.800 325 E CB -0.573 29.145 29.700 0.029 0.000 0.752 325 E HN 0.491 nan 8.360 nan 0.000 0.447 326 L N 0.976 122.247 121.223 0.079 0.000 1.989 326 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 326 L C 2.613 179.510 176.870 0.045 0.000 1.071 326 L CA 1.117 56.025 54.840 0.114 0.000 0.749 326 L CB -0.406 41.801 42.059 0.247 0.000 0.890 326 L HN 0.232 nan 8.230 nan 0.000 0.431 327 L N -0.835 120.444 121.223 0.094 0.000 2.012 327 L HA -0.278 4.061 4.340 -0.002 0.000 0.210 327 L C 2.739 179.524 176.870 -0.142 0.000 1.073 327 L CA 2.248 57.071 54.840 -0.028 0.000 0.748 327 L CB -0.459 41.652 42.059 0.086 0.000 0.891 327 L HN 0.369 nan 8.230 nan 0.000 0.431 328 S N 0.020 115.661 115.700 -0.099 0.000 2.368 328 S HA -0.181 4.288 4.470 -0.002 0.000 0.225 328 S C 1.668 176.121 174.600 -0.244 0.000 1.030 328 S CA 1.527 59.645 58.200 -0.137 0.000 0.999 328 S CB -0.188 62.963 63.200 -0.083 0.000 0.844 328 S HN 0.542 nan 8.310 nan 0.000 0.459 329 N N 1.069 119.600 118.700 -0.282 0.000 2.120 329 N HA -0.054 4.685 4.740 -0.002 0.000 0.188 329 N C 1.844 176.756 175.510 -0.996 0.000 1.024 329 N CA 1.430 54.154 53.050 -0.542 0.000 0.852 329 N CB -0.858 37.426 38.487 -0.338 0.000 1.003 329 N HN 0.292 nan 8.380 nan 0.000 0.424 330 V N 1.980 121.513 119.914 -0.636 0.000 2.343 330 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 330 V C 2.249 178.042 176.094 -0.503 0.000 1.051 330 V CA 1.514 63.453 62.300 -0.601 0.000 1.036 330 V CB -0.393 31.039 31.823 -0.651 0.000 0.654 330 V HN 0.312 nan 8.190 nan 0.000 0.451 331 K N 0.812 120.968 120.400 -0.406 0.000 2.032 331 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 331 K C 2.461 178.922 176.600 -0.232 0.000 1.048 331 K CA 1.851 57.970 56.287 -0.280 0.000 0.927 331 K CB -0.446 31.928 32.500 -0.210 0.000 0.712 331 K HN 0.650 nan 8.250 nan 0.000 0.441 332 S N 0.790 116.319 115.700 -0.284 0.000 2.383 332 S HA -0.194 4.275 4.470 -0.002 0.000 0.229 332 S C 1.683 176.263 174.600 -0.033 0.000 1.030 332 S CA 0.935 59.032 58.200 -0.172 0.000 1.002 332 S CB -0.978 62.112 63.200 -0.183 0.000 0.829 332 S HN 0.378 nan 8.310 nan 0.000 0.467 333 Y N 2.093 122.343 120.300 -0.082 0.000 2.663 333 Y HA 0.095 4.644 4.550 -0.002 0.000 0.342 333 Y C 1.145 176.996 175.900 -0.082 0.000 1.224 333 Y CA 0.046 58.102 58.100 -0.073 0.000 1.268 333 Y CB -0.553 37.864 38.460 -0.072 0.000 1.070 333 Y HN 0.247 nan 8.280 nan 0.000 0.491 334 Q N 1.021 120.840 119.800 0.032 0.000 2.463 334 Q HA -0.231 4.107 4.340 -0.002 0.000 0.299 334 Q C -0.680 175.283 176.000 -0.061 0.000 1.353 334 Q CA 0.959 56.748 55.803 -0.024 0.000 0.828 334 Q CB -1.198 27.535 28.738 -0.009 0.000 1.157 334 Q HN 0.751 nan 8.270 nan 0.000 0.436 335 Q N -1.210 118.530 119.800 -0.100 0.000 3.224 335 Q HA 0.430 4.769 4.340 -0.002 0.000 0.357 335 Q C -2.332 173.532 176.000 -0.225 0.000 0.848 335 Q CA -1.497 54.210 55.803 -0.161 0.000 0.841 335 Q CB 0.393 29.057 28.738 -0.123 0.000 1.776 335 Q HN -0.040 nan 8.270 nan 0.000 0.406 336 P HA 0.032 nan 4.420 nan 0.000 0.233 336 P C -1.105 176.023 177.300 -0.286 0.000 1.576 336 P CA 1.401 64.316 63.100 -0.308 0.000 0.962 336 P CB -0.622 30.794 31.700 -0.473 0.000 1.859 337 S N 0.000 115.573 115.700 -0.212 0.000 2.498 337 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 337 S CA 0.000 nan 58.200 nan 0.000 1.107 337 S CB 0.000 nan 63.200 nan 0.000 0.593 337 S HN 0.000 nan 8.310 nan 0.000 0.517