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 1t8q_1_A DATA FIRST_RESID 29 DATA SEQUENCE NEKIVIAHRG ASGYLPEHTL PAKAXAYAQG ADYLEQDLVX TKDDNLVVLH DATA SEQUENCE DHYLDRVTDV ADRFPDRARK DGRYYAIDFT LDEIKSLKFT EGFDIENGKK DATA SEQUENCE VQTYPGRFPX GKSDFRVHTF EEEIEFVQGL NHSTGKNIGI YPEIKAPWFH DATA SEQUENCE HQEGKDIAAK TLEVLKKYGY TGKDDKVYLQ CFDADELKRI KNELEPKXGX DATA SEQUENCE ELNLVQLIAY TDWNETQQKQ PDGSWVNYNY DWXFKPGAXK QVAEYADGIG DATA SEQUENCE PDYHXLIEET SQPGNIKLTG XVQDAQQNKL VVHPYTVRSD KLPEYTPDVN DATA SEQUENCE QLYDALYNKA GVNGLFTDFP DKAVKFLN 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 29 N HA 0.000 nan 4.740 nan 0.000 0.220 29 N C 0.000 175.498 175.510 -0.021 0.000 1.280 29 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 29 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 30 E N 0.921 121.118 120.200 -0.005 0.000 2.603 30 E HA 0.177 4.432 4.350 -0.159 0.000 0.211 30 E C -0.454 176.170 176.600 0.040 0.000 0.995 30 E CA -0.164 56.254 56.400 0.029 0.000 0.990 30 E CB 0.396 30.126 29.700 0.050 0.000 1.036 30 E HN 0.049 nan 8.360 nan 0.000 0.475 31 K N 1.776 122.164 120.400 -0.019 0.000 2.237 31 K HA 0.394 4.619 4.320 -0.159 0.000 0.270 31 K C 0.778 177.367 176.600 -0.017 0.000 1.015 31 K CA -0.425 55.841 56.287 -0.036 0.000 0.949 31 K CB 1.309 33.620 32.500 -0.315 0.000 0.976 31 K HN 0.295 nan 8.250 nan 0.000 0.472 32 I N -2.163 118.451 120.570 0.073 0.000 2.846 32 I HA 0.503 4.577 4.170 -0.159 0.000 0.307 32 I C -0.578 175.588 176.117 0.082 0.000 1.053 32 I CA -1.348 59.995 61.300 0.072 0.000 1.050 32 I CB 2.035 40.107 38.000 0.120 0.000 1.239 32 I HN 0.007 nan 8.210 nan 0.000 0.439 33 V N 5.209 125.160 119.914 0.061 0.000 2.384 33 V HA 0.474 4.498 4.120 -0.159 0.000 0.287 33 V C -0.109 175.984 176.094 -0.001 0.000 1.020 33 V CA -0.321 62.007 62.300 0.047 0.000 0.850 33 V CB 1.383 33.232 31.823 0.043 0.000 0.987 33 V HN 0.511 nan 8.190 nan 0.000 0.436 34 I N 4.064 124.550 120.570 -0.140 0.000 2.355 34 I HA 0.575 4.649 4.170 -0.159 0.000 0.288 34 I C 0.628 176.698 176.117 -0.079 0.000 0.999 34 I CA -0.563 60.602 61.300 -0.225 0.000 1.163 34 I CB 1.755 39.214 38.000 -0.902 0.000 1.316 34 I HN 0.646 nan 8.210 nan 0.000 0.454 35 A N 5.958 128.812 122.820 0.058 0.000 2.457 35 A HA 0.080 4.304 4.320 -0.159 0.000 0.298 35 A C 0.177 177.864 177.584 0.172 0.000 1.288 35 A CA -0.127 51.978 52.037 0.114 0.000 0.956 35 A CB -0.506 18.562 19.000 0.113 0.000 1.135 35 A HN 0.805 nan 8.150 nan 0.000 0.535 36 H N 3.651 122.783 119.070 0.103 0.000 3.160 36 H HA 0.088 4.547 4.556 -0.162 0.000 0.257 36 H C 0.202 175.491 175.328 -0.064 0.000 1.140 36 H CA 0.309 56.430 56.048 0.122 0.000 1.492 36 H CB -0.165 29.680 29.762 0.137 0.000 1.529 36 H HN 0.887 nan 8.280 nan 0.000 0.490 37 R N 2.726 123.025 120.500 -0.335 0.000 3.651 37 R HA -0.231 4.014 4.340 -0.159 0.000 0.292 37 R C 0.876 177.000 176.300 -0.294 0.000 1.161 37 R CA 0.457 56.167 56.100 -0.650 0.000 0.787 37 R CB -2.008 27.659 30.300 -1.055 0.000 1.249 37 R HN 1.079 nan 8.270 nan 0.000 0.476 38 G N -0.454 108.306 108.800 -0.066 0.000 2.593 38 G HA2 -0.172 3.693 3.960 -0.159 0.000 0.237 38 G HA3 -0.172 3.693 3.960 -0.159 0.000 0.237 38 G C 0.100 174.978 174.900 -0.038 0.000 1.312 38 G CA 0.159 45.260 45.100 0.002 0.000 0.896 38 G HN 0.904 nan 8.290 nan 0.000 0.574 39 A N 0.255 123.068 122.820 -0.013 0.000 3.074 39 A HA 0.592 4.816 4.320 -0.159 0.000 0.251 39 A C 1.954 179.424 177.584 -0.190 0.000 1.695 39 A CA 1.393 53.411 52.037 -0.030 0.000 1.343 39 A CB -0.970 18.127 19.000 0.162 0.000 1.078 39 A HN 2.237 nan 8.150 nan 0.000 0.644 40 S N -0.394 115.133 115.700 -0.288 0.000 2.440 40 S HA -0.126 4.248 4.470 -0.159 0.000 0.238 40 S C 1.707 175.998 174.600 -0.515 0.000 1.010 40 S CA 1.341 59.328 58.200 -0.356 0.000 0.972 40 S CB -0.451 62.540 63.200 -0.349 0.000 0.774 40 S HN 0.771 nan 8.310 nan 0.000 0.501 41 G N -0.713 107.535 108.800 -0.920 0.000 2.650 41 G HA2 0.114 3.978 3.960 -0.159 0.000 0.214 41 G HA3 0.114 3.978 3.960 -0.159 0.000 0.214 41 G C 0.844 175.232 174.900 -0.854 0.000 1.136 41 G CA 0.387 44.677 45.100 -1.350 0.000 0.789 41 G HN 0.708 nan 8.290 nan 0.000 0.536 42 Y N -1.378 118.797 120.300 -0.208 0.000 2.512 42 Y HA 0.500 4.951 4.550 -0.164 0.000 0.268 42 Y C 0.759 176.690 175.900 0.053 0.000 1.102 42 Y CA -0.579 57.517 58.100 -0.005 0.000 1.261 42 Y CB 0.853 39.328 38.460 0.026 0.000 1.250 42 Y HN -0.095 nan 8.280 nan 0.000 0.506 43 L N 0.196 121.438 121.223 0.031 0.000 2.376 43 L HA 0.491 4.735 4.340 -0.159 0.000 0.258 43 L C -2.757 173.925 176.870 -0.314 0.000 1.013 43 L CA -2.468 52.251 54.840 -0.202 0.000 0.822 43 L CB 2.390 44.312 42.059 -0.229 0.000 1.388 43 L HN -0.337 nan 8.230 nan 0.000 0.413 44 P HA -0.053 nan 4.420 nan 0.000 0.260 44 P C -0.863 176.333 177.300 -0.174 0.000 1.172 44 P CA -0.014 62.882 63.100 -0.341 0.000 0.760 44 P CB 0.125 31.473 31.700 -0.588 0.000 0.773 45 E N 4.588 124.740 120.200 -0.079 0.000 2.508 45 E HA -0.220 4.034 4.350 -0.159 0.000 0.266 45 E C 0.119 176.614 176.600 -0.175 0.000 1.010 45 E CA -0.002 56.284 56.400 -0.191 0.000 0.955 45 E CB -0.170 29.377 29.700 -0.254 0.000 0.946 45 E HN 0.529 nan 8.360 nan 0.000 0.454 46 H N -1.112 117.852 119.070 -0.178 0.000 4.724 46 H HA -0.231 4.225 4.556 -0.166 0.000 0.121 46 H C 0.411 175.620 175.328 -0.199 0.000 0.690 46 H CA 1.710 57.635 56.048 -0.205 0.000 1.226 46 H CB -2.410 27.178 29.762 -0.291 0.000 0.763 46 H HN 0.890 nan 8.280 nan 0.000 0.515 47 T N 0.048 114.496 114.554 -0.177 0.000 2.939 47 T HA 0.205 4.460 4.350 -0.159 0.000 0.319 47 T C 2.055 176.713 174.700 -0.070 0.000 1.082 47 T CA 0.299 62.326 62.100 -0.122 0.000 1.133 47 T CB 0.769 69.556 68.868 -0.135 0.000 1.019 47 T HN 0.291 nan 8.240 nan 0.000 0.548 48 L N 2.290 123.430 121.223 -0.138 0.000 2.081 48 L HA -0.048 4.197 4.340 -0.159 0.000 0.212 48 L C -0.395 176.340 176.870 -0.225 0.000 1.080 48 L CA 1.441 55.993 54.840 -0.479 0.000 0.754 48 L CB -1.697 39.976 42.059 -0.645 0.000 0.893 48 L HN 0.558 nan 8.230 nan 0.000 0.433 49 P HA -0.134 nan 4.420 nan 0.000 0.217 49 P C 1.518 178.836 177.300 0.032 0.000 1.150 49 P CA 1.652 64.781 63.100 0.049 0.000 0.832 49 P CB 0.039 31.829 31.700 0.150 0.000 0.787 50 A N -0.188 122.613 122.820 -0.031 0.000 1.930 50 A HA -0.183 4.042 4.320 -0.159 0.000 0.217 50 A C 2.070 179.677 177.584 0.039 0.000 1.175 50 A CA 1.500 53.521 52.037 -0.027 0.000 0.627 50 A CB -0.878 18.055 19.000 -0.111 0.000 0.815 50 A HN 0.032 nan 8.150 nan 0.000 0.443 51 K N 0.272 120.687 120.400 0.025 0.000 2.097 51 K HA 0.089 4.313 4.320 -0.159 0.000 0.205 51 K C 1.381 178.154 176.600 0.289 0.000 1.050 51 K CA 0.863 57.223 56.287 0.120 0.000 0.938 51 K CB -0.937 31.558 32.500 -0.009 0.000 0.718 51 K HN 0.489 nan 8.250 nan 0.000 0.442 55 Y N 1.564 121.934 120.300 0.116 0.000 2.097 55 Y HA -0.083 4.410 4.550 -0.095 0.000 0.282 55 Y C 2.705 178.638 175.900 0.055 0.000 1.152 55 Y CA 2.830 60.982 58.100 0.086 0.000 1.136 55 Y CB -0.131 38.386 38.460 0.094 0.000 0.975 55 Y HN 0.425 nan 8.280 nan 0.000 0.498 56 A N -0.098 122.930 122.820 0.347 0.000 1.972 56 A HA -0.235 3.990 4.320 -0.159 0.000 0.219 56 A C 1.945 179.604 177.584 0.126 0.000 1.169 56 A CA 1.791 53.958 52.037 0.217 0.000 0.635 56 A CB -0.638 18.451 19.000 0.148 0.000 0.810 56 A HN 0.693 nan 8.150 nan 0.000 0.446 57 Q N -1.584 118.286 119.800 0.117 0.000 2.482 57 Q HA 0.213 4.458 4.340 -0.159 0.000 0.209 57 Q C 1.006 177.039 176.000 0.055 0.000 0.961 57 Q CA 0.412 56.268 55.803 0.088 0.000 0.945 57 Q CB 0.007 28.816 28.738 0.118 0.000 1.012 57 Q HN 0.899 nan 8.270 nan 0.000 0.515 58 G N 0.352 109.167 108.800 0.024 0.000 2.134 58 G HA2 -0.225 3.639 3.960 -0.159 0.000 0.209 58 G HA3 -0.225 3.639 3.960 -0.159 0.000 0.209 58 G C 0.119 174.992 174.900 -0.045 0.000 0.993 58 G CA -0.197 44.887 45.100 -0.027 0.000 0.669 58 G HN 0.481 nan 8.290 nan 0.000 0.519 59 A N 0.237 123.038 122.820 -0.031 0.000 2.520 59 A HA 0.505 4.729 4.320 -0.159 0.000 0.245 59 A C 1.250 178.787 177.584 -0.078 0.000 1.072 59 A CA 0.845 52.875 52.037 -0.012 0.000 0.761 59 A CB 0.286 19.311 19.000 0.040 0.000 1.004 59 A HN 0.276 nan 8.150 nan 0.000 0.499 60 D N 0.298 120.691 120.400 -0.012 0.000 2.234 60 D HA 0.020 4.565 4.640 -0.159 0.000 0.205 60 D C -0.507 175.681 176.300 -0.187 0.000 0.962 60 D CA 1.737 55.698 54.000 -0.064 0.000 0.855 60 D CB 0.112 40.977 40.800 0.108 0.000 0.951 60 D HN 0.663 nan 8.370 nan 0.000 0.500 61 Y N -0.521 119.791 120.300 0.019 0.000 2.534 61 Y HA 0.348 4.923 4.550 0.040 0.000 0.345 61 Y C -0.700 175.265 175.900 0.109 0.000 1.031 61 Y CA -1.139 57.023 58.100 0.103 0.000 1.022 61 Y CB 1.767 40.352 38.460 0.208 0.000 1.292 61 Y HN -0.308 nan 8.280 nan 0.000 0.459 62 L N 2.768 124.181 121.223 0.316 0.000 2.313 62 L HA 0.374 4.619 4.340 -0.159 0.000 0.283 62 L C -0.089 176.983 176.870 0.337 0.000 1.013 62 L CA -0.868 54.139 54.840 0.278 0.000 0.816 62 L CB 1.517 43.743 42.059 0.279 0.000 1.236 62 L HN 0.590 nan 8.230 nan 0.000 0.419 63 E N 2.402 122.784 120.200 0.303 0.000 2.249 63 E HA 0.384 4.639 4.350 -0.159 0.000 0.280 63 E C -1.157 175.635 176.600 0.320 0.000 1.016 63 E CA -0.555 56.049 56.400 0.341 0.000 0.830 63 E CB 1.119 31.029 29.700 0.350 0.000 1.081 63 E HN 0.501 nan 8.360 nan 0.000 0.395 64 Q N 1.957 121.908 119.800 0.250 0.000 2.345 64 Q HA 0.412 4.656 4.340 -0.159 0.000 0.268 64 Q C -1.328 174.646 176.000 -0.044 0.000 1.054 64 Q CA -0.593 55.247 55.803 0.062 0.000 0.835 64 Q CB 2.014 30.733 28.738 -0.031 0.000 1.339 64 Q HN 0.334 nan 8.270 nan 0.000 0.447 65 D N 1.549 121.794 120.400 -0.258 0.000 2.375 65 D HA 0.533 5.077 4.640 -0.159 0.000 0.247 65 D C -0.885 175.240 176.300 -0.291 0.000 1.061 65 D CA -0.293 53.613 54.000 -0.158 0.000 0.834 65 D CB 1.585 42.400 40.800 0.024 0.000 1.247 65 D HN 0.328 nan 8.370 nan 0.000 0.489 66 L N 1.463 122.536 121.223 -0.250 0.000 2.381 66 L HA 0.711 4.955 4.340 -0.159 0.000 0.268 66 L C 0.070 176.827 176.870 -0.189 0.000 0.997 66 L CA -1.065 53.606 54.840 -0.281 0.000 0.818 66 L CB 1.965 43.769 42.059 -0.425 0.000 1.310 66 L HN 0.166 nan 8.230 nan 0.000 0.416 70 K N 0.297 120.723 120.400 0.043 0.000 2.097 70 K HA -0.073 4.151 4.320 -0.159 0.000 0.205 70 K C 0.739 177.339 176.600 -0.001 0.000 1.050 70 K CA 1.929 58.213 56.287 -0.004 0.000 0.938 70 K CB -0.321 32.154 32.500 -0.042 0.000 0.718 70 K HN 0.699 nan 8.250 nan 0.000 0.442 71 D N 0.618 121.028 120.400 0.017 0.000 2.538 71 D HA -0.005 4.539 4.640 -0.159 0.000 0.234 71 D C -0.652 175.663 176.300 0.026 0.000 1.191 71 D CA -0.026 53.985 54.000 0.017 0.000 0.828 71 D CB -0.124 40.690 40.800 0.023 0.000 0.981 71 D HN 0.109 nan 8.370 nan 0.000 0.490 72 D N -0.217 120.199 120.400 0.026 0.000 2.911 72 D HA -0.176 4.369 4.640 -0.159 0.000 0.227 72 D C -0.333 175.991 176.300 0.041 0.000 1.164 72 D CA 0.603 54.621 54.000 0.030 0.000 0.782 72 D CB -1.353 39.460 40.800 0.021 0.000 1.094 72 D HN 0.492 nan 8.370 nan 0.000 0.425 73 N N 0.044 118.774 118.700 0.050 0.000 2.476 73 N HA 0.426 5.071 4.740 -0.159 0.000 0.275 73 N C -0.090 175.454 175.510 0.058 0.000 1.190 73 N CA -0.468 52.618 53.050 0.061 0.000 0.977 73 N CB 1.177 39.702 38.487 0.064 0.000 1.200 73 N HN 0.005 nan 8.380 nan 0.000 0.515 74 L N 1.787 123.054 121.223 0.073 0.000 2.280 74 L HA 0.340 4.585 4.340 -0.159 0.000 0.287 74 L C -0.418 176.481 176.870 0.048 0.000 1.023 74 L CA -0.698 54.171 54.840 0.049 0.000 0.819 74 L CB 0.969 43.083 42.059 0.092 0.000 1.212 74 L HN 0.275 nan 8.230 nan 0.000 0.420 75 V N 2.762 122.670 119.914 -0.009 0.000 2.769 75 V HA 0.648 4.672 4.120 -0.159 0.000 0.312 75 V C -0.231 175.769 176.094 -0.156 0.000 1.058 75 V CA -0.908 61.362 62.300 -0.049 0.000 0.952 75 V CB 1.801 33.601 31.823 -0.038 0.000 1.019 75 V HN 0.301 nan 8.190 nan 0.000 0.445 76 V N 4.693 124.446 119.914 -0.270 0.000 2.338 76 V HA 0.443 4.467 4.120 -0.159 0.000 0.255 76 V C -0.220 175.590 176.094 -0.473 0.000 1.082 76 V CA 0.064 62.088 62.300 -0.460 0.000 0.951 76 V CB 0.134 31.611 31.823 -0.577 0.000 1.102 76 V HN 0.674 nan 8.190 nan 0.000 0.489 77 L N 4.803 125.842 121.223 -0.307 0.000 2.436 77 L HA 0.486 4.730 4.340 -0.159 0.000 0.268 77 L C 1.240 178.129 176.870 0.031 0.000 0.974 77 L CA -0.371 54.430 54.840 -0.064 0.000 0.826 77 L CB 1.870 43.919 42.059 -0.018 0.000 1.291 77 L HN 0.698 nan 8.230 nan 0.000 0.406 78 H N 0.908 120.054 119.070 0.127 0.000 2.460 78 H HA -0.045 4.415 4.556 -0.161 0.000 0.297 78 H C -0.560 174.807 175.328 0.064 0.000 1.103 78 H CA 1.639 57.760 56.048 0.121 0.000 1.292 78 H CB 0.071 29.882 29.762 0.081 0.000 1.376 78 H HN 0.658 nan 8.280 nan 0.000 0.531 79 D N -1.335 118.754 120.400 -0.519 0.000 2.677 79 D HA 0.006 4.551 4.640 -0.159 0.000 0.298 79 D C 0.471 176.652 176.300 -0.199 0.000 1.250 79 D CA -0.371 53.426 54.000 -0.338 0.000 0.888 79 D CB -0.352 40.196 40.800 -0.419 0.000 1.397 79 D HN 0.425 nan 8.370 nan 0.000 0.461 80 H N -2.260 116.564 119.070 -0.411 0.000 2.553 80 H HA 0.248 4.708 4.556 -0.160 0.000 0.269 80 H C -0.435 174.536 175.328 -0.595 0.000 1.011 80 H CA -0.088 55.677 56.048 -0.471 0.000 1.150 80 H CB -0.419 28.945 29.762 -0.664 0.000 1.339 80 H HN 0.132 nan 8.280 nan 0.000 0.604 81 Y N 0.073 120.084 120.300 -0.482 0.000 2.488 81 Y HA 0.339 4.793 4.550 -0.160 0.000 0.325 81 Y C 0.779 176.546 175.900 -0.222 0.000 1.204 81 Y CA -1.096 56.719 58.100 -0.475 0.000 1.229 81 Y CB 1.639 39.766 38.460 -0.555 0.000 1.274 81 Y HN -0.016 nan 8.280 nan 0.000 0.493 82 L N 0.149 121.388 121.223 0.027 0.000 2.717 82 L HA 0.074 4.318 4.340 -0.159 0.000 0.239 82 L C 0.823 177.659 176.870 -0.057 0.000 1.086 82 L CA 0.192 55.027 54.840 -0.008 0.000 0.897 82 L CB 0.142 42.169 42.059 -0.053 0.000 1.214 82 L HN 0.666 nan 8.230 nan 0.000 0.508 83 D N -0.395 119.980 120.400 -0.042 0.000 2.348 83 D HA -0.097 4.447 4.640 -0.159 0.000 0.248 83 D C 1.352 177.501 176.300 -0.251 0.000 1.142 83 D CA 0.329 54.275 54.000 -0.091 0.000 0.904 83 D CB 0.055 40.870 40.800 0.024 0.000 0.901 83 D HN 0.068 nan 8.370 nan 0.000 0.523 84 R N -0.115 120.114 120.500 -0.452 0.000 2.541 84 R HA 0.164 4.409 4.340 -0.159 0.000 0.332 84 R C 0.886 176.512 176.300 -1.125 0.000 0.951 84 R CA 0.406 55.885 56.100 -1.035 0.000 1.136 84 R CB 1.115 31.048 30.300 -0.613 0.000 1.449 84 R HN 0.280 nan 8.270 nan 0.000 0.531 85 V N -2.802 116.767 119.914 -0.575 0.000 3.440 85 V HA 0.347 4.372 4.120 -0.159 0.000 0.301 85 V C 0.151 175.993 176.094 -0.420 0.000 1.555 85 V CA 0.263 62.235 62.300 -0.547 0.000 1.095 85 V CB 0.680 32.172 31.823 -0.552 0.000 0.936 85 V HN 0.130 nan 8.190 nan 0.000 0.452 86 T N -2.455 112.042 114.554 -0.095 0.000 2.754 86 T HA 0.477 4.731 4.350 -0.159 0.000 0.296 86 T C -0.429 174.307 174.700 0.061 0.000 1.205 86 T CA 0.415 62.512 62.100 -0.004 0.000 1.009 86 T CB 1.904 70.779 68.868 0.012 0.000 1.368 86 T HN 0.263 nan 8.240 nan 0.000 0.509 87 D N 0.414 120.820 120.400 0.010 0.000 2.395 87 D HA 0.070 4.615 4.640 -0.159 0.000 0.226 87 D C 1.695 177.941 176.300 -0.090 0.000 1.146 87 D CA -0.330 53.649 54.000 -0.036 0.000 0.830 87 D CB -0.024 40.752 40.800 -0.040 0.000 0.958 87 D HN 0.295 nan 8.370 nan 0.000 0.501 88 V N 1.201 121.040 119.914 -0.124 0.000 2.370 88 V HA -0.358 3.667 4.120 -0.159 0.000 0.252 88 V C 2.398 178.279 176.094 -0.354 0.000 1.068 88 V CA 2.512 64.693 62.300 -0.198 0.000 1.061 88 V CB -0.619 30.999 31.823 -0.342 0.000 0.656 88 V HN 0.377 nan 8.190 nan 0.000 0.455 89 A N -0.709 121.793 122.820 -0.531 0.000 1.940 89 A HA -0.241 3.983 4.320 -0.159 0.000 0.219 89 A C 1.967 179.456 177.584 -0.158 0.000 1.176 89 A CA 2.105 53.822 52.037 -0.535 0.000 0.631 89 A CB -0.610 18.205 19.000 -0.308 0.000 0.814 89 A HN 0.672 nan 8.150 nan 0.000 0.446 90 D N -1.357 118.968 120.400 -0.126 0.000 2.213 90 D HA -0.014 4.530 4.640 -0.159 0.000 0.205 90 D C 2.151 178.385 176.300 -0.110 0.000 0.961 90 D CA 0.763 54.713 54.000 -0.083 0.000 0.853 90 D CB -0.209 40.539 40.800 -0.086 0.000 0.967 90 D HN 0.182 nan 8.370 nan 0.000 0.496 91 R N -0.252 120.151 120.500 -0.162 0.000 2.075 91 R HA 0.036 4.280 4.340 -0.159 0.000 0.232 91 R C 0.348 176.289 176.300 -0.600 0.000 1.126 91 R CA 0.829 56.700 56.100 -0.382 0.000 0.963 91 R CB -0.150 29.931 30.300 -0.365 0.000 0.858 91 R HN 0.097 nan 8.270 nan 0.000 0.435 92 F N 0.055 120.063 119.950 0.097 0.000 2.593 92 F HA 0.335 4.767 4.527 -0.160 0.000 0.336 92 F C -1.654 174.351 175.800 0.341 0.000 1.491 92 F CA -1.901 56.248 58.000 0.248 0.000 1.114 92 F CB 1.791 41.064 39.000 0.456 0.000 1.468 92 F HN -0.020 nan 8.300 nan 0.000 0.579 93 P HA -0.165 nan 4.420 nan 0.000 0.220 93 P C 0.118 177.627 177.300 0.350 0.000 1.144 93 P CA 1.527 64.828 63.100 0.335 0.000 0.800 93 P CB 0.288 32.089 31.700 0.168 0.000 0.772 94 D N -1.410 119.169 120.400 0.298 0.000 2.363 94 D HA 0.059 4.603 4.640 -0.159 0.000 0.214 94 D C 1.394 177.791 176.300 0.162 0.000 1.093 94 D CA 0.028 54.143 54.000 0.191 0.000 0.837 94 D CB -0.053 40.829 40.800 0.138 0.000 0.948 94 D HN -0.009 nan 8.370 nan 0.000 0.507 95 R N 0.685 121.352 120.500 0.278 0.000 2.426 95 R HA 0.391 4.636 4.340 -0.159 0.000 0.263 95 R C 0.209 176.481 176.300 -0.048 0.000 0.961 95 R CA -0.170 56.026 56.100 0.160 0.000 1.086 95 R CB 0.133 30.633 30.300 0.333 0.000 1.186 95 R HN 0.071 nan 8.270 nan 0.000 0.537 96 A N 1.261 123.883 122.820 -0.330 0.000 2.302 96 A HA 0.447 4.671 4.320 -0.159 0.000 0.285 96 A C 0.450 177.911 177.584 -0.205 0.000 1.105 96 A CA -0.420 51.245 52.037 -0.621 0.000 0.816 96 A CB 0.864 19.309 19.000 -0.926 0.000 1.067 96 A HN 0.147 nan 8.150 nan 0.000 0.489 97 R N 0.072 120.527 120.500 -0.075 0.000 2.652 97 R HA 0.167 4.412 4.340 -0.159 0.000 0.272 97 R C 0.779 177.077 176.300 -0.005 0.000 1.162 97 R CA -0.424 55.665 56.100 -0.018 0.000 1.199 97 R CB 0.333 30.642 30.300 0.015 0.000 1.166 97 R HN 0.763 nan 8.270 nan 0.000 0.597 98 K N 0.860 121.260 120.400 0.000 0.000 2.360 98 K HA -0.144 4.081 4.320 -0.159 0.000 0.201 98 K C 0.857 177.478 176.600 0.036 0.000 1.046 98 K CA 1.563 57.856 56.287 0.011 0.000 0.940 98 K CB -0.052 32.452 32.500 0.007 0.000 0.748 98 K HN 0.543 nan 8.250 nan 0.000 0.465 99 D N -0.958 119.487 120.400 0.074 0.000 2.339 99 D HA 0.031 4.575 4.640 -0.159 0.000 0.217 99 D C 1.103 177.446 176.300 0.070 0.000 1.050 99 D CA 0.640 54.694 54.000 0.089 0.000 0.856 99 D CB 0.204 41.093 40.800 0.150 0.000 0.922 99 D HN 0.207 nan 8.370 nan 0.000 0.518 100 G N 0.204 109.031 108.800 0.045 0.000 2.179 100 G HA2 -0.274 3.591 3.960 -0.159 0.000 0.260 100 G HA3 -0.274 3.591 3.960 -0.159 0.000 0.260 100 G C 0.210 175.117 174.900 0.012 0.000 0.977 100 G CA -0.159 44.950 45.100 0.016 0.000 0.641 100 G HN 0.338 nan 8.290 nan 0.000 0.533 101 R N -0.447 120.091 120.500 0.063 0.000 2.536 101 R HA 0.594 4.839 4.340 -0.159 0.000 0.279 101 R C -0.599 175.749 176.300 0.079 0.000 1.001 101 R CA -0.816 55.328 56.100 0.073 0.000 1.027 101 R CB 0.496 30.786 30.300 -0.016 0.000 1.096 101 R HN 0.260 nan 8.270 nan 0.000 0.502 102 Y N 1.178 121.550 120.300 0.120 0.000 2.326 102 Y HA 0.299 4.753 4.550 -0.159 0.000 0.337 102 Y C -0.191 175.799 175.900 0.151 0.000 1.023 102 Y CA -0.440 57.817 58.100 0.261 0.000 1.143 102 Y CB 1.042 39.620 38.460 0.197 0.000 1.183 102 Y HN 0.379 nan 8.280 nan 0.000 0.485 103 Y N 0.812 121.301 120.300 0.315 0.000 2.352 103 Y HA 0.424 4.879 4.550 -0.159 0.000 0.339 103 Y C 1.021 177.084 175.900 0.273 0.000 0.992 103 Y CA -0.845 57.339 58.100 0.140 0.000 1.100 103 Y CB 1.928 40.419 38.460 0.051 0.000 1.192 103 Y HN 0.805 nan 8.280 nan 0.000 0.458 104 A N 3.265 126.251 122.820 0.276 0.000 1.948 104 A HA -0.220 4.004 4.320 -0.159 0.000 0.220 104 A C 1.919 179.672 177.584 0.282 0.000 1.177 104 A CA 1.699 53.891 52.037 0.259 0.000 0.636 104 A CB -0.655 18.418 19.000 0.123 0.000 0.815 104 A HN 0.959 nan 8.150 nan 0.000 0.449 105 I N -0.567 120.145 120.570 0.237 0.000 3.083 105 I HA -0.154 3.921 4.170 -0.159 0.000 0.273 105 I C 0.485 176.634 176.117 0.054 0.000 1.297 105 I CA 1.073 62.449 61.300 0.127 0.000 1.452 105 I CB -0.075 37.965 38.000 0.066 0.000 1.078 105 I HN 0.219 nan 8.210 nan 0.000 0.484 106 D N -0.180 120.267 120.400 0.078 0.000 2.349 106 D HA 0.138 4.683 4.640 -0.159 0.000 0.214 106 D C -0.311 175.694 176.300 -0.492 0.000 1.063 106 D CA 0.412 54.285 54.000 -0.212 0.000 0.847 106 D CB 0.308 40.919 40.800 -0.315 0.000 0.933 106 D HN 0.139 nan 8.370 nan 0.000 0.513 107 F N 0.494 120.418 119.950 -0.043 0.000 2.546 107 F HA 0.250 4.681 4.527 -0.159 0.000 0.320 107 F C 1.008 176.769 175.800 -0.064 0.000 1.076 107 F CA -1.160 56.776 58.000 -0.106 0.000 0.928 107 F CB 1.357 40.266 39.000 -0.153 0.000 1.189 107 F HN -0.356 nan 8.300 nan 0.000 0.465 108 T N -0.248 114.366 114.554 0.099 0.000 2.828 108 T HA 0.186 4.440 4.350 -0.159 0.000 0.290 108 T C 0.971 175.726 174.700 0.091 0.000 1.019 108 T CA -0.707 61.435 62.100 0.070 0.000 1.031 108 T CB 0.983 69.879 68.868 0.047 0.000 1.001 108 T HN 0.602 nan 8.240 nan 0.000 0.531 109 L N 0.737 122.004 121.223 0.074 0.000 2.043 109 L HA -0.093 4.151 4.340 -0.159 0.000 0.212 109 L C 1.988 178.904 176.870 0.078 0.000 1.075 109 L CA 1.977 56.860 54.840 0.072 0.000 0.752 109 L CB -1.163 40.935 42.059 0.064 0.000 0.891 109 L HN 0.723 nan 8.230 nan 0.000 0.432 110 D N -0.313 120.135 120.400 0.080 0.000 2.104 110 D HA -0.204 4.341 4.640 -0.159 0.000 0.194 110 D C 2.039 178.411 176.300 0.121 0.000 0.994 110 D CA 1.717 55.772 54.000 0.092 0.000 0.830 110 D CB -0.042 40.812 40.800 0.090 0.000 0.959 110 D HN 0.566 nan 8.370 nan 0.000 0.452 111 E N 0.403 120.680 120.200 0.128 0.000 2.051 111 E HA -0.123 4.132 4.350 -0.159 0.000 0.192 111 E C 2.417 179.095 176.600 0.130 0.000 0.991 111 E CA 0.504 57.002 56.400 0.164 0.000 0.799 111 E CB -0.069 29.637 29.700 0.011 0.000 0.748 111 E HN 0.306 nan 8.360 nan 0.000 0.449 112 I N 1.198 121.808 120.570 0.066 0.000 2.286 112 I HA -0.260 3.815 4.170 -0.159 0.000 0.248 112 I C 2.263 178.424 176.117 0.074 0.000 1.115 112 I CA 1.086 62.406 61.300 0.032 0.000 1.392 112 I CB -0.172 37.850 38.000 0.036 0.000 1.065 112 I HN 0.035 nan 8.210 nan 0.000 0.418 113 K N 0.475 120.926 120.400 0.087 0.000 2.288 113 K HA -0.092 4.133 4.320 -0.159 0.000 0.201 113 K C 2.141 178.801 176.600 0.100 0.000 1.048 113 K CA 1.547 57.885 56.287 0.086 0.000 0.956 113 K CB -0.098 32.449 32.500 0.078 0.000 0.746 113 K HN 0.386 nan 8.250 nan 0.000 0.461 114 S N 0.510 116.288 115.700 0.130 0.000 2.522 114 S HA 0.032 4.407 4.470 -0.159 0.000 0.227 114 S C 0.970 175.643 174.600 0.122 0.000 0.986 114 S CA -0.072 58.207 58.200 0.132 0.000 0.929 114 S CB -0.313 62.998 63.200 0.184 0.000 0.769 114 S HN 0.066 nan 8.310 nan 0.000 0.529 115 L N 1.360 122.663 121.223 0.133 0.000 2.453 115 L HA 0.376 4.620 4.340 -0.159 0.000 0.261 115 L C 0.348 177.289 176.870 0.118 0.000 1.179 115 L CA -0.412 54.496 54.840 0.113 0.000 0.813 115 L CB 0.475 42.593 42.059 0.098 0.000 1.110 115 L HN 0.055 nan 8.230 nan 0.000 0.466 116 K N 1.818 122.281 120.400 0.105 0.000 2.240 116 K HA 0.318 4.543 4.320 -0.159 0.000 0.271 116 K C -0.861 175.858 176.600 0.198 0.000 1.018 116 K CA -0.459 55.913 56.287 0.141 0.000 0.874 116 K CB 1.244 33.799 32.500 0.091 0.000 1.098 116 K HN 0.221 nan 8.250 nan 0.000 0.458 117 F N 1.983 122.007 119.950 0.124 0.000 2.399 117 F HA 0.218 4.653 4.527 -0.154 0.000 0.342 117 F C 0.475 176.379 175.800 0.173 0.000 1.106 117 F CA 0.520 58.595 58.000 0.125 0.000 1.196 117 F CB 1.332 40.399 39.000 0.112 0.000 1.163 117 F HN 0.385 nan 8.300 nan 0.000 0.547 118 T N 3.506 117.786 114.554 -0.456 0.000 2.864 118 T HA 0.283 4.537 4.350 -0.159 0.000 0.299 118 T C -1.204 173.291 174.700 -0.343 0.000 1.166 118 T CA -0.753 61.241 62.100 -0.176 0.000 1.007 118 T CB 1.243 70.119 68.868 0.013 0.000 1.219 118 T HN 0.653 nan 8.240 nan 0.000 0.506 119 E N 1.381 121.537 120.200 -0.072 0.000 2.502 119 E HA 0.391 4.645 4.350 -0.159 0.000 0.261 119 E C 0.789 177.365 176.600 -0.041 0.000 0.974 119 E CA 0.588 56.963 56.400 -0.042 0.000 0.936 119 E CB 0.116 29.876 29.700 0.099 0.000 0.926 119 E HN 0.829 nan 8.360 nan 0.000 0.459 120 G N 3.426 112.148 108.800 -0.130 0.000 2.559 120 G HA2 0.347 4.212 3.960 -0.159 0.000 0.235 120 G HA3 0.347 4.212 3.960 -0.159 0.000 0.235 120 G C -0.595 174.295 174.900 -0.017 0.000 1.266 120 G CA 0.200 45.183 45.100 -0.194 0.000 0.847 120 G HN 0.528 nan 8.290 nan 0.000 0.583 121 F N -1.264 118.606 119.950 -0.134 0.000 2.664 121 F HA 0.686 5.118 4.527 -0.159 0.000 0.317 121 F C -0.639 175.093 175.800 -0.113 0.000 1.108 121 F CA -1.578 56.355 58.000 -0.111 0.000 0.957 121 F CB 1.445 40.384 39.000 -0.102 0.000 1.365 121 F HN 0.332 nan 8.300 nan 0.000 0.475 122 D N 1.019 121.497 120.400 0.130 0.000 2.450 122 D HA 0.464 5.008 4.640 -0.159 0.000 0.238 122 D C -0.834 175.549 176.300 0.138 0.000 1.020 122 D CA -0.219 53.799 54.000 0.029 0.000 1.010 122 D CB 2.801 43.578 40.800 -0.038 0.000 1.342 122 D HN 0.273 nan 8.370 nan 0.000 0.530 123 I N 0.977 121.585 120.570 0.064 0.000 2.321 123 I HA 0.232 4.307 4.170 -0.159 0.000 0.291 123 I C 0.216 176.337 176.117 0.008 0.000 0.998 123 I CA -0.231 61.102 61.300 0.055 0.000 1.227 123 I CB 0.906 38.931 38.000 0.041 0.000 1.368 123 I HN 0.351 nan 8.210 nan 0.000 0.466 124 E N 7.076 127.276 120.200 -0.000 0.000 2.235 124 E HA 0.257 4.511 4.350 -0.159 0.000 0.252 124 E C -0.657 175.933 176.600 -0.017 0.000 0.886 124 E CA -0.402 55.989 56.400 -0.015 0.000 0.767 124 E CB 0.595 30.283 29.700 -0.021 0.000 1.205 124 E HN 0.523 nan 8.360 nan 0.000 0.421 125 N N 3.447 122.138 118.700 -0.016 0.000 2.725 125 N HA -0.228 4.417 4.740 -0.159 0.000 0.251 125 N C 0.611 176.112 175.510 -0.014 0.000 1.031 125 N CA 1.369 54.411 53.050 -0.015 0.000 0.720 125 N CB -1.317 37.159 38.487 -0.017 0.000 0.930 125 N HN 0.994 nan 8.380 nan 0.000 0.543 126 G N -1.000 107.795 108.800 -0.010 0.000 2.189 126 G HA2 -0.381 3.483 3.960 -0.159 0.000 0.267 126 G HA3 -0.381 3.483 3.960 -0.159 0.000 0.267 126 G C 0.046 174.934 174.900 -0.020 0.000 0.975 126 G CA 1.174 46.268 45.100 -0.009 0.000 0.644 126 G HN 0.740 nan 8.290 nan 0.000 0.537 127 K N 0.479 120.864 120.400 -0.026 0.000 2.203 127 K HA 0.593 4.817 4.320 -0.159 0.000 0.251 127 K C 0.081 176.649 176.600 -0.053 0.000 0.944 127 K CA -0.944 55.314 56.287 -0.048 0.000 0.829 127 K CB 0.812 33.283 32.500 -0.048 0.000 1.125 127 K HN 0.071 nan 8.250 nan 0.000 0.430 128 K N 2.245 122.573 120.400 -0.120 0.000 2.297 128 K HA 0.237 4.462 4.320 -0.159 0.000 0.286 128 K C -1.029 175.505 176.600 -0.110 0.000 1.053 128 K CA -0.530 55.653 56.287 -0.173 0.000 0.940 128 K CB 1.382 33.540 32.500 -0.570 0.000 1.019 128 K HN 0.228 nan 8.250 nan 0.000 0.475 129 V N 3.728 123.640 119.914 -0.003 0.000 2.531 129 V HA 0.118 4.142 4.120 -0.159 0.000 0.301 129 V C -0.122 176.002 176.094 0.050 0.000 1.034 129 V CA -0.933 61.365 62.300 -0.002 0.000 0.865 129 V CB 1.532 33.348 31.823 -0.012 0.000 0.995 129 V HN 0.743 nan 8.190 nan 0.000 0.424 130 Q N 2.162 121.980 119.800 0.030 0.000 2.286 130 Q HA 0.035 4.280 4.340 -0.159 0.000 0.290 130 Q C 1.036 177.042 176.000 0.010 0.000 1.049 130 Q CA 0.520 56.358 55.803 0.059 0.000 0.923 130 Q CB 1.020 29.784 28.738 0.043 0.000 1.183 130 Q HN 0.893 nan 8.270 nan 0.000 0.383 131 T N 3.716 118.266 114.554 -0.007 0.000 2.737 131 T HA -0.121 4.133 4.350 -0.159 0.000 0.265 131 T C -0.346 174.174 174.700 -0.300 0.000 1.038 131 T CA 1.293 63.294 62.100 -0.166 0.000 1.144 131 T CB -0.027 68.726 68.868 -0.190 0.000 0.866 131 T HN 0.505 nan 8.240 nan 0.000 0.434 132 Y N 1.800 122.096 120.300 -0.007 0.000 2.721 132 Y HA 0.284 4.741 4.550 -0.155 0.000 0.328 132 Y C -1.621 174.290 175.900 0.018 0.000 1.003 132 Y CA -2.879 55.226 58.100 0.009 0.000 1.275 132 Y CB 1.263 39.730 38.460 0.011 0.000 1.097 132 Y HN 0.071 nan 8.280 nan 0.000 0.514 133 P HA -0.188 nan 4.420 nan 0.000 0.217 133 P C 1.452 178.805 177.300 0.088 0.000 1.148 133 P CA 1.744 64.887 63.100 0.072 0.000 0.828 133 P CB 0.344 32.063 31.700 0.032 0.000 0.783 134 G N -0.754 108.123 108.800 0.128 0.000 2.650 134 G HA2 -0.066 3.799 3.960 -0.159 0.000 0.214 134 G HA3 -0.066 3.799 3.960 -0.159 0.000 0.214 134 G C 1.095 176.080 174.900 0.142 0.000 1.136 134 G CA -0.112 45.062 45.100 0.125 0.000 0.789 134 G HN 0.273 nan 8.290 nan 0.000 0.536 135 R N -1.222 119.366 120.500 0.147 0.000 2.519 135 R HA 0.351 4.596 4.340 -0.159 0.000 0.244 135 R C -0.355 176.027 176.300 0.137 0.000 1.241 135 R CA -1.028 55.151 56.100 0.132 0.000 1.120 135 R CB 0.280 30.624 30.300 0.073 0.000 1.333 135 R HN 0.118 nan 8.270 nan 0.000 0.587 136 F N 3.650 123.621 119.950 0.035 0.000 2.623 136 F HA -0.021 4.413 4.527 -0.156 0.000 0.383 136 F C -1.478 174.350 175.800 0.046 0.000 1.077 136 F CA -0.857 57.169 58.000 0.044 0.000 1.268 136 F CB 0.302 39.298 39.000 -0.007 0.000 1.053 136 F HN 0.305 nan 8.300 nan 0.000 0.571 140 K N 1.150 121.713 120.400 0.272 0.000 2.107 140 K HA 0.648 4.873 4.320 -0.159 0.000 0.251 140 K C 1.152 177.984 176.600 0.388 0.000 1.012 140 K CA 0.457 56.910 56.287 0.278 0.000 0.920 140 K CB 1.200 33.813 32.500 0.188 0.000 1.033 140 K HN 0.275 nan 8.250 nan 0.000 0.478 141 S N 0.054 115.886 115.700 0.219 0.000 3.416 141 S HA -0.318 4.056 4.470 -0.159 0.000 0.627 141 S C -0.549 173.989 174.600 -0.104 0.000 2.746 141 S CA 1.663 59.890 58.200 0.045 0.000 3.896 141 S CB -0.693 62.527 63.200 0.033 0.000 0.264 141 S HN 0.838 nan 8.310 nan 0.000 1.229 142 D N -0.144 119.986 120.400 -0.450 0.000 2.890 142 D HA 0.658 5.202 4.640 -0.159 0.000 0.233 142 D C -1.436 174.452 176.300 -0.686 0.000 1.306 142 D CA -0.301 53.489 54.000 -0.351 0.000 0.929 142 D CB 0.626 41.311 40.800 -0.192 0.000 1.512 142 D HN 0.313 nan 8.370 nan 0.000 0.568 143 F N 1.982 121.981 119.950 0.080 0.000 2.588 143 F HA 0.658 5.088 4.527 -0.161 0.000 0.314 143 F C 0.401 176.273 175.800 0.119 0.000 1.069 143 F CA -0.864 57.186 58.000 0.083 0.000 0.931 143 F CB 1.799 40.883 39.000 0.141 0.000 1.260 143 F HN 0.001 nan 8.300 nan 0.000 0.465 144 R N 0.512 121.149 120.500 0.230 0.000 2.836 144 R HA 0.718 4.962 4.340 -0.159 0.000 0.269 144 R C -1.538 174.733 176.300 -0.048 0.000 1.010 144 R CA -1.079 55.097 56.100 0.126 0.000 0.930 144 R CB 2.027 32.378 30.300 0.084 0.000 1.218 144 R HN 0.401 nan 8.270 nan 0.000 0.473 145 V N 2.057 121.939 119.914 -0.052 0.000 2.567 145 V HA 0.286 4.311 4.120 -0.159 0.000 0.289 145 V C -0.152 175.885 176.094 -0.096 0.000 1.049 145 V CA -0.352 61.826 62.300 -0.204 0.000 0.969 145 V CB 1.028 32.804 31.823 -0.078 0.000 0.995 145 V HN 0.912 nan 8.190 nan 0.000 0.471 146 H N 0.044 119.042 119.070 -0.119 0.000 2.949 146 H HA 0.769 5.229 4.556 -0.160 0.000 0.356 146 H C -0.129 175.171 175.328 -0.047 0.000 1.212 146 H CA -0.524 55.480 56.048 -0.073 0.000 1.136 146 H CB 1.040 30.744 29.762 -0.097 0.000 1.869 146 H HN 0.626 nan 8.280 nan 0.000 0.556 147 T N -1.657 113.029 114.554 0.221 0.000 2.874 147 T HA 0.103 4.358 4.350 -0.159 0.000 0.281 147 T C 0.714 175.579 174.700 0.274 0.000 0.994 147 T CA -0.611 61.595 62.100 0.176 0.000 1.015 147 T CB 0.519 69.465 68.868 0.130 0.000 1.028 147 T HN 0.498 nan 8.240 nan 0.000 0.523 148 F N 1.495 121.460 119.950 0.024 0.000 2.134 148 F HA 0.036 4.461 4.527 -0.169 0.000 0.299 148 F C 2.091 177.860 175.800 -0.052 0.000 1.097 148 F CA 1.454 59.448 58.000 -0.009 0.000 1.264 148 F CB -1.004 37.979 39.000 -0.028 0.000 1.001 148 F HN 0.741 nan 8.300 nan 0.000 0.479 149 E N 0.311 120.485 120.200 -0.043 0.000 2.110 149 E HA -0.196 4.058 4.350 -0.159 0.000 0.193 149 E C 2.087 178.570 176.600 -0.195 0.000 0.988 149 E CA 1.675 57.926 56.400 -0.248 0.000 0.804 149 E CB -0.336 29.367 29.700 0.006 0.000 0.745 149 E HN 0.528 nan 8.360 nan 0.000 0.458 150 E N 0.400 120.574 120.200 -0.044 0.000 2.077 150 E HA -0.232 4.023 4.350 -0.159 0.000 0.193 150 E C 2.066 178.599 176.600 -0.111 0.000 0.989 150 E CA 1.145 57.511 56.400 -0.058 0.000 0.800 150 E CB -0.030 29.647 29.700 -0.038 0.000 0.746 150 E HN 0.296 nan 8.360 nan 0.000 0.452 151 E N 0.880 121.023 120.200 -0.096 0.000 2.072 151 E HA -0.169 4.085 4.350 -0.159 0.000 0.191 151 E C 2.023 178.631 176.600 0.014 0.000 0.985 151 E CA 0.826 57.193 56.400 -0.056 0.000 0.801 151 E CB 0.006 29.796 29.700 0.150 0.000 0.750 151 E HN 0.198 nan 8.360 nan 0.000 0.452 152 I N 1.076 121.528 120.570 -0.196 0.000 2.179 152 I HA -0.259 3.816 4.170 -0.159 0.000 0.242 152 I C 2.249 178.263 176.117 -0.172 0.000 1.088 152 I CA 1.360 62.485 61.300 -0.291 0.000 1.357 152 I CB -0.316 37.209 38.000 -0.791 0.000 1.051 152 I HN 0.176 nan 8.210 nan 0.000 0.409 153 E N 0.382 120.462 120.200 -0.200 0.000 2.110 153 E HA -0.254 4.001 4.350 -0.159 0.000 0.193 153 E C 2.052 178.669 176.600 0.028 0.000 0.988 153 E CA 1.341 57.719 56.400 -0.037 0.000 0.804 153 E CB -0.218 29.487 29.700 0.009 0.000 0.745 153 E HN 0.437 nan 8.360 nan 0.000 0.458 154 F N 1.441 121.327 119.950 -0.108 0.000 2.051 154 F HA -0.242 4.181 4.527 -0.173 0.000 0.296 154 F C 2.177 177.940 175.800 -0.062 0.000 1.122 154 F CA 1.313 59.255 58.000 -0.098 0.000 1.201 154 F CB -0.357 38.561 39.000 -0.137 0.000 0.978 154 F HN -0.224 nan 8.300 nan 0.000 0.472 155 V N 0.637 120.615 119.914 0.107 0.000 2.343 155 V HA -0.331 3.693 4.120 -0.159 0.000 0.247 155 V C 2.300 178.411 176.094 0.028 0.000 1.051 155 V CA 2.319 64.665 62.300 0.077 0.000 1.036 155 V CB -0.977 30.984 31.823 0.230 0.000 0.654 155 V HN 0.440 nan 8.190 nan 0.000 0.451 156 Q N 0.080 119.906 119.800 0.045 0.000 2.119 156 Q HA -0.098 4.146 4.340 -0.159 0.000 0.201 156 Q C 2.424 178.431 176.000 0.011 0.000 0.972 156 Q CA 1.502 57.339 55.803 0.056 0.000 0.847 156 Q CB -0.506 28.281 28.738 0.081 0.000 0.903 156 Q HN 0.727 nan 8.270 nan 0.000 0.433 157 G N 1.092 109.858 108.800 -0.057 0.000 2.418 157 G HA2 -0.230 3.635 3.960 -0.159 0.000 0.217 157 G HA3 -0.230 3.635 3.960 -0.159 0.000 0.217 157 G C 1.389 176.217 174.900 -0.119 0.000 1.158 157 G CA 0.447 45.505 45.100 -0.070 0.000 0.771 157 G HN 0.183 nan 8.290 nan 0.000 0.545 158 L N 0.426 121.457 121.223 -0.320 0.000 2.141 158 L HA -0.021 4.224 4.340 -0.159 0.000 0.209 158 L C 2.559 179.329 176.870 -0.166 0.000 1.094 158 L CA 0.487 55.057 54.840 -0.450 0.000 0.763 158 L CB -0.234 41.202 42.059 -1.039 0.000 0.908 158 L HN 0.132 nan 8.230 nan 0.000 0.437 159 N N -0.999 117.708 118.700 0.012 0.000 2.244 159 N HA -0.209 4.435 4.740 -0.159 0.000 0.183 159 N C 1.706 177.257 175.510 0.067 0.000 1.016 159 N CA 1.121 54.243 53.050 0.120 0.000 0.866 159 N CB -0.250 38.309 38.487 0.121 0.000 0.980 159 N HN 0.454 nan 8.380 nan 0.000 0.430 160 H N 0.781 119.831 119.070 -0.034 0.000 2.294 160 H HA 0.035 4.491 4.556 -0.166 0.000 0.306 160 H C 2.092 177.391 175.328 -0.047 0.000 1.065 160 H CA 2.363 58.389 56.048 -0.037 0.000 1.343 160 H CB -0.496 29.239 29.762 -0.044 0.000 1.396 160 H HN 0.139 nan 8.280 nan 0.000 0.506 161 S N -0.952 114.577 115.700 -0.286 0.000 2.419 161 S HA -0.170 4.205 4.470 -0.159 0.000 0.235 161 S C 2.021 176.482 174.600 -0.231 0.000 1.019 161 S CA 1.714 59.719 58.200 -0.325 0.000 0.982 161 S CB -0.847 62.246 63.200 -0.179 0.000 0.789 161 S HN 0.746 nan 8.310 nan 0.000 0.490 162 T N -4.227 110.237 114.554 -0.151 0.000 2.971 162 T HA 0.525 4.780 4.350 -0.159 0.000 0.252 162 T C 1.599 176.277 174.700 -0.036 0.000 1.022 162 T CA 0.798 62.858 62.100 -0.067 0.000 0.980 162 T CB -0.011 68.871 68.868 0.023 0.000 1.044 162 T HN 1.262 nan 8.240 nan 0.000 0.501 163 G N 1.187 109.961 108.800 -0.045 0.000 2.179 163 G HA2 -0.247 3.618 3.960 -0.159 0.000 0.260 163 G HA3 -0.247 3.618 3.960 -0.159 0.000 0.260 163 G C 0.029 174.939 174.900 0.016 0.000 0.977 163 G CA 0.397 45.485 45.100 -0.021 0.000 0.641 163 G HN 0.734 nan 8.290 nan 0.000 0.533 164 K N -0.293 120.144 120.400 0.062 0.000 2.098 164 K HA 0.600 4.825 4.320 -0.159 0.000 0.244 164 K C 0.236 176.859 176.600 0.039 0.000 1.014 164 K CA -0.468 55.847 56.287 0.047 0.000 0.917 164 K CB 0.457 32.995 32.500 0.063 0.000 1.072 164 K HN 0.103 nan 8.250 nan 0.000 0.477 165 N N 1.753 120.435 118.700 -0.030 0.000 2.791 165 N HA 0.209 4.853 4.740 -0.159 0.000 0.265 165 N C -1.525 173.911 175.510 -0.122 0.000 1.580 165 N CA -0.292 52.736 53.050 -0.036 0.000 0.809 165 N CB 0.120 38.587 38.487 -0.033 0.000 1.178 165 N HN 0.335 nan 8.380 nan 0.000 0.499 166 I N 0.731 121.218 120.570 -0.138 0.000 2.472 166 I HA 0.432 4.506 4.170 -0.159 0.000 0.290 166 I C 1.492 177.508 176.117 -0.168 0.000 1.016 166 I CA -0.564 60.578 61.300 -0.264 0.000 1.348 166 I CB 0.699 38.445 38.000 -0.422 0.000 1.417 166 I HN 0.275 nan 8.210 nan 0.000 0.521 167 G N 5.764 114.324 108.800 -0.401 0.000 2.511 167 G HA2 0.734 4.598 3.960 -0.159 0.000 0.316 167 G HA3 0.734 4.598 3.960 -0.159 0.000 0.316 167 G C -0.358 174.622 174.900 0.133 0.000 1.210 167 G CA -0.661 44.315 45.100 -0.207 0.000 0.969 167 G HN 0.654 nan 8.290 nan 0.000 0.492 168 I N -3.001 117.724 120.570 0.258 0.000 2.648 168 I HA 0.644 4.718 4.170 -0.159 0.000 0.304 168 I C -1.388 174.986 176.117 0.428 0.000 1.009 168 I CA -1.231 60.241 61.300 0.286 0.000 1.114 168 I CB 2.528 40.574 38.000 0.076 0.000 1.293 168 I HN 0.513 nan 8.210 nan 0.000 0.449 169 Y N 4.583 125.063 120.300 0.299 0.000 2.513 169 Y HA 0.394 4.836 4.550 -0.179 0.000 0.341 169 Y C -2.565 173.464 175.900 0.215 0.000 1.075 169 Y CA -2.280 55.993 58.100 0.287 0.000 1.190 169 Y CB 1.384 40.018 38.460 0.290 0.000 1.111 169 Y HN 0.449 nan 8.280 nan 0.000 0.644 170 P HA 0.007 nan 4.420 nan 0.000 0.271 170 P C -0.823 176.544 177.300 0.112 0.000 1.216 170 P CA 0.260 63.424 63.100 0.107 0.000 0.771 170 P CB 1.609 33.288 31.700 -0.035 0.000 0.864 171 E N 3.359 123.565 120.200 0.010 0.000 2.176 171 E HA 0.383 4.638 4.350 -0.159 0.000 0.267 171 E C -0.775 175.776 176.600 -0.082 0.000 0.893 171 E CA -0.902 55.497 56.400 -0.001 0.000 0.761 171 E CB 0.965 30.657 29.700 -0.012 0.000 1.133 171 E HN 0.370 nan 8.360 nan 0.000 0.409 172 I N 4.775 125.308 120.570 -0.062 0.000 2.352 172 I HA 0.154 4.228 4.170 -0.159 0.000 0.290 172 I C 0.025 176.111 176.117 -0.052 0.000 1.036 172 I CA -0.495 60.742 61.300 -0.106 0.000 1.336 172 I CB 0.656 38.605 38.000 -0.084 0.000 1.407 172 I HN 0.261 nan 8.210 nan 0.000 0.497 173 K N 5.653 125.999 120.400 -0.090 0.000 2.201 173 K HA 0.425 4.649 4.320 -0.159 0.000 0.278 173 K C 0.257 176.798 176.600 -0.097 0.000 1.027 173 K CA -0.435 55.833 56.287 -0.032 0.000 0.909 173 K CB 1.510 33.989 32.500 -0.036 0.000 1.062 173 K HN 0.754 nan 8.250 nan 0.000 0.465 174 A N 4.547 127.303 122.820 -0.108 0.000 2.261 174 A HA -0.131 4.094 4.320 -0.159 0.000 0.282 174 A C -1.043 176.240 177.584 -0.501 0.000 1.403 174 A CA 0.291 52.020 52.037 -0.513 0.000 0.753 174 A CB -1.241 17.128 19.000 -1.051 0.000 1.125 174 A HN 0.573 nan 8.150 nan 0.000 0.358 175 P HA -0.180 nan 4.420 nan 0.000 0.222 175 P C 1.743 179.004 177.300 -0.064 0.000 1.147 175 P CA 1.611 64.622 63.100 -0.148 0.000 0.790 175 P CB -0.391 31.286 31.700 -0.038 0.000 0.780 176 W N -0.633 120.788 121.300 0.201 0.000 2.363 176 W HA -0.138 4.427 4.660 -0.159 0.000 0.296 176 W C 1.845 178.327 176.519 -0.060 0.000 1.212 176 W CA 0.106 57.585 57.345 0.224 0.000 1.260 176 W CB -2.080 27.512 29.460 0.220 0.000 1.131 176 W HN -0.146 nan 8.180 nan 0.000 0.530 177 F N 2.459 121.793 119.950 -1.026 0.000 2.146 177 F HA -0.122 4.309 4.527 -0.160 0.000 0.298 177 F C 2.482 177.929 175.800 -0.587 0.000 1.096 177 F CA 2.152 59.553 58.000 -0.998 0.000 1.275 177 F CB -0.879 37.153 39.000 -1.613 0.000 1.008 177 F HN -0.225 nan 8.300 nan 0.000 0.480 178 H N -1.279 117.444 119.070 -0.579 0.000 2.326 178 H HA -0.116 4.346 4.556 -0.158 0.000 0.301 178 H C 2.308 177.409 175.328 -0.379 0.000 1.081 178 H CA 2.047 57.785 56.048 -0.517 0.000 1.334 178 H CB -0.569 28.957 29.762 -0.395 0.000 1.385 178 H HN 0.266 nan 8.280 nan 0.000 0.504 179 H N 0.802 119.848 119.070 -0.039 0.000 2.353 179 H HA -0.145 4.316 4.556 -0.158 0.000 0.298 179 H C 2.049 177.357 175.328 -0.033 0.000 1.103 179 H CA 1.569 57.640 56.048 0.038 0.000 1.293 179 H CB -0.238 29.654 29.762 0.216 0.000 1.372 179 H HN 0.523 nan 8.280 nan 0.000 0.501 180 Q N 0.190 119.963 119.800 -0.044 0.000 2.181 180 Q HA -0.129 4.116 4.340 -0.159 0.000 0.205 180 Q C 1.482 177.322 176.000 -0.266 0.000 0.980 180 Q CA 1.045 56.742 55.803 -0.178 0.000 0.862 180 Q CB 0.183 28.668 28.738 -0.422 0.000 0.905 180 Q HN 0.457 nan 8.270 nan 0.000 0.429 181 E N -1.054 118.889 120.200 -0.428 0.000 2.479 181 E HA 0.075 4.329 4.350 -0.159 0.000 0.193 181 E C 0.687 177.160 176.600 -0.211 0.000 1.049 181 E CA 0.560 56.714 56.400 -0.411 0.000 0.870 181 E CB 0.856 30.166 29.700 -0.651 0.000 0.944 181 E HN 0.454 nan 8.360 nan 0.000 0.492 182 G N 2.039 110.772 108.800 -0.112 0.000 2.160 182 G HA2 -0.282 3.583 3.960 -0.159 0.000 0.244 182 G HA3 -0.282 3.583 3.960 -0.159 0.000 0.244 182 G C 0.004 174.888 174.900 -0.025 0.000 1.022 182 G CA 0.287 45.367 45.100 -0.033 0.000 0.741 182 G HN 0.164 nan 8.290 nan 0.000 0.508 183 K N -0.129 120.246 120.400 -0.043 0.000 2.371 183 K HA 0.410 4.635 4.320 -0.159 0.000 0.251 183 K C -1.382 175.174 176.600 -0.072 0.000 0.934 183 K CA -0.991 55.276 56.287 -0.033 0.000 0.798 183 K CB 1.811 34.303 32.500 -0.014 0.000 1.204 183 K HN 0.017 nan 8.250 nan 0.000 0.427 184 D N 3.825 124.192 120.400 -0.056 0.000 2.518 184 D HA 0.110 4.655 4.640 -0.159 0.000 0.230 184 D C 0.677 176.892 176.300 -0.142 0.000 1.138 184 D CA -0.179 53.771 54.000 -0.083 0.000 0.964 184 D CB 0.312 41.129 40.800 0.029 0.000 1.011 184 D HN 0.566 nan 8.370 nan 0.000 0.517 185 I N 2.119 122.518 120.570 -0.285 0.000 2.361 185 I HA -0.233 3.842 4.170 -0.159 0.000 0.251 185 I C 1.881 177.883 176.117 -0.193 0.000 1.133 185 I CA 1.061 62.167 61.300 -0.323 0.000 1.413 185 I CB 0.350 37.937 38.000 -0.688 0.000 1.073 185 I HN 0.324 nan 8.210 nan 0.000 0.424 186 A N 0.672 123.408 122.820 -0.139 0.000 1.898 186 A HA -0.129 4.096 4.320 -0.159 0.000 0.216 186 A C 2.472 180.055 177.584 -0.002 0.000 1.181 186 A CA 1.607 53.617 52.037 -0.045 0.000 0.620 186 A CB -0.957 18.051 19.000 0.014 0.000 0.819 186 A HN 0.548 nan 8.150 nan 0.000 0.442 187 A N -0.066 122.757 122.820 0.005 0.000 1.902 187 A HA -0.154 4.071 4.320 -0.159 0.000 0.217 187 A C 2.079 179.683 177.584 0.033 0.000 1.181 187 A CA 2.325 54.380 52.037 0.029 0.000 0.623 187 A CB -0.405 18.616 19.000 0.034 0.000 0.818 187 A HN 0.461 nan 8.150 nan 0.000 0.443 188 K N -0.367 120.040 120.400 0.013 0.000 2.097 188 K HA -0.074 4.151 4.320 -0.159 0.000 0.205 188 K C 1.920 178.569 176.600 0.083 0.000 1.050 188 K CA 2.184 58.494 56.287 0.037 0.000 0.938 188 K CB -0.766 31.739 32.500 0.009 0.000 0.718 188 K HN 0.406 nan 8.250 nan 0.000 0.442 189 T N 1.270 115.858 114.554 0.057 0.000 2.708 189 T HA -0.082 4.172 4.350 -0.159 0.000 0.266 189 T C 1.690 176.499 174.700 0.182 0.000 1.037 189 T CA 1.547 63.719 62.100 0.121 0.000 1.146 189 T CB -0.219 68.650 68.868 0.002 0.000 0.865 189 T HN 0.123 nan 8.240 nan 0.000 0.435 190 L N 0.644 121.938 121.223 0.118 0.000 2.083 190 L HA -0.100 4.145 4.340 -0.159 0.000 0.209 190 L C 2.734 179.683 176.870 0.131 0.000 1.083 190 L CA 1.359 56.273 54.840 0.123 0.000 0.752 190 L CB -0.594 41.518 42.059 0.088 0.000 0.899 190 L HN 0.347 nan 8.230 nan 0.000 0.433 191 E N -0.273 119.995 120.200 0.114 0.000 2.051 191 E HA -0.201 4.053 4.350 -0.159 0.000 0.192 191 E C 2.272 178.954 176.600 0.136 0.000 0.991 191 E CA 1.479 57.940 56.400 0.102 0.000 0.799 191 E CB -0.144 29.605 29.700 0.081 0.000 0.748 191 E HN 0.260 nan 8.360 nan 0.000 0.449 192 V N 1.572 121.597 119.914 0.185 0.000 2.343 192 V HA -0.252 3.773 4.120 -0.159 0.000 0.247 192 V C 2.355 178.607 176.094 0.263 0.000 1.051 192 V CA 1.424 63.861 62.300 0.228 0.000 1.036 192 V CB -0.472 31.497 31.823 0.244 0.000 0.654 192 V HN 0.256 nan 8.190 nan 0.000 0.451 193 L N -0.178 121.198 121.223 0.256 0.000 2.042 193 L HA -0.240 4.004 4.340 -0.159 0.000 0.210 193 L C 2.609 179.678 176.870 0.332 0.000 1.076 193 L CA 2.059 57.079 54.840 0.300 0.000 0.749 193 L CB -0.564 41.651 42.059 0.259 0.000 0.893 193 L HN 0.318 nan 8.230 nan 0.000 0.432 194 K N 0.685 121.208 120.400 0.205 0.000 2.057 194 K HA -0.230 3.994 4.320 -0.159 0.000 0.206 194 K C 2.230 178.871 176.600 0.068 0.000 1.050 194 K CA 1.325 57.688 56.287 0.125 0.000 0.935 194 K CB -0.004 32.545 32.500 0.082 0.000 0.715 194 K HN 0.078 nan 8.250 nan 0.000 0.439 195 K N -0.358 120.075 120.400 0.055 0.000 2.211 195 K HA -0.186 4.039 4.320 -0.159 0.000 0.204 195 K C 0.721 177.167 176.600 -0.256 0.000 1.047 195 K CA 1.482 57.708 56.287 -0.101 0.000 0.935 195 K CB -0.030 32.400 32.500 -0.116 0.000 0.728 195 K HN 0.242 nan 8.250 nan 0.000 0.452 196 Y N -0.632 119.687 120.300 0.032 0.000 2.524 196 Y HA 0.234 4.692 4.550 -0.153 0.000 0.266 196 Y C 1.064 176.860 175.900 -0.173 0.000 1.180 196 Y CA 0.299 58.400 58.100 0.001 0.000 1.244 196 Y CB 1.303 39.830 38.460 0.111 0.000 1.125 196 Y HN 0.307 nan 8.280 nan 0.000 0.524 197 G N -0.676 108.077 108.800 -0.079 0.000 2.141 197 G HA2 -0.299 3.565 3.960 -0.159 0.000 0.231 197 G HA3 -0.299 3.565 3.960 -0.159 0.000 0.231 197 G C -0.548 174.146 174.900 -0.342 0.000 0.984 197 G CA -0.508 44.451 45.100 -0.236 0.000 0.660 197 G HN 0.311 nan 8.290 nan 0.000 0.525 198 Y N 1.315 121.651 120.300 0.061 0.000 2.491 198 Y HA 0.515 4.946 4.550 -0.198 0.000 0.334 198 Y C 1.471 177.398 175.900 0.045 0.000 0.969 198 Y CA 0.110 58.242 58.100 0.054 0.000 1.241 198 Y CB 1.503 40.009 38.460 0.078 0.000 1.105 198 Y HN 0.284 nan 8.280 nan 0.000 0.503 199 T N -1.887 112.738 114.554 0.119 0.000 2.992 199 T HA 0.439 4.694 4.350 -0.159 0.000 0.255 199 T C 0.696 175.432 174.700 0.060 0.000 0.938 199 T CA 0.295 62.445 62.100 0.084 0.000 0.895 199 T CB 0.241 69.136 68.868 0.045 0.000 1.221 199 T HN 0.607 nan 8.240 nan 0.000 0.512 200 G N 0.399 109.228 108.800 0.049 0.000 2.818 200 G HA2 0.519 4.383 3.960 -0.159 0.000 0.286 200 G HA3 0.519 4.383 3.960 -0.159 0.000 0.286 200 G C -0.028 174.877 174.900 0.009 0.000 1.364 200 G CA -0.854 44.262 45.100 0.026 0.000 0.938 200 G HN 0.070 nan 8.290 nan 0.000 0.490 201 K N -0.441 119.954 120.400 -0.008 0.000 2.504 201 K HA -0.010 4.214 4.320 -0.159 0.000 0.195 201 K C 0.798 177.376 176.600 -0.038 0.000 1.036 201 K CA 0.621 56.883 56.287 -0.041 0.000 0.984 201 K CB 0.269 32.754 32.500 -0.025 0.000 0.788 201 K HN 0.296 nan 8.250 nan 0.000 0.488 202 D N 1.008 121.402 120.400 -0.010 0.000 2.249 202 D HA -0.030 4.515 4.640 -0.159 0.000 0.205 202 D C 0.225 176.531 176.300 0.010 0.000 0.962 202 D CA 0.719 54.719 54.000 -0.000 0.000 0.860 202 D CB 0.086 40.887 40.800 0.002 0.000 0.955 202 D HN 0.113 nan 8.370 nan 0.000 0.505 203 D N 1.373 121.786 120.400 0.022 0.000 2.372 203 D HA 0.020 4.565 4.640 -0.159 0.000 0.243 203 D C 0.622 176.990 176.300 0.114 0.000 1.121 203 D CA 0.086 54.128 54.000 0.071 0.000 0.898 203 D CB 0.941 41.813 40.800 0.120 0.000 1.202 203 D HN -0.183 nan 8.370 nan 0.000 0.428 204 K N 1.441 121.948 120.400 0.178 0.000 2.081 204 K HA 0.222 4.447 4.320 -0.159 0.000 0.230 204 K C -0.418 176.389 176.600 0.345 0.000 1.199 204 K CA -0.095 56.324 56.287 0.221 0.000 1.130 204 K CB 0.009 32.545 32.500 0.060 0.000 1.386 204 K HN 0.161 nan 8.250 nan 0.000 0.280 205 V N 2.698 122.731 119.914 0.199 0.000 3.036 205 V HA 0.401 4.425 4.120 -0.159 0.000 0.288 205 V C -2.201 173.728 176.094 -0.275 0.000 1.407 205 V CA -0.891 61.447 62.300 0.064 0.000 0.983 205 V CB 1.822 33.655 31.823 0.017 0.000 1.128 205 V HN 0.526 nan 8.190 nan 0.000 0.439 206 Y N 5.340 125.458 120.300 -0.304 0.000 2.386 206 Y HA 0.712 5.154 4.550 -0.179 0.000 0.334 206 Y C -0.482 175.246 175.900 -0.287 0.000 1.002 206 Y CA -0.645 57.169 58.100 -0.477 0.000 1.068 206 Y CB 2.182 39.922 38.460 -1.200 0.000 1.203 206 Y HN 0.638 nan 8.280 nan 0.000 0.443 207 L N 5.771 127.030 121.223 0.060 0.000 2.272 207 L HA 0.508 4.753 4.340 -0.159 0.000 0.289 207 L C -0.576 176.391 176.870 0.162 0.000 1.032 207 L CA -0.366 54.541 54.840 0.112 0.000 0.810 207 L CB 0.875 42.986 42.059 0.087 0.000 1.205 207 L HN 0.735 nan 8.230 nan 0.000 0.422 208 Q N 4.494 124.414 119.800 0.201 0.000 2.348 208 Q HA 0.759 5.003 4.340 -0.159 0.000 0.271 208 Q C -1.313 174.718 176.000 0.052 0.000 1.067 208 Q CA -0.869 55.032 55.803 0.163 0.000 0.839 208 Q CB 2.237 31.122 28.738 0.245 0.000 1.354 208 Q HN 0.684 nan 8.270 nan 0.000 0.447 209 C N 1.646 120.946 119.300 0.001 0.000 3.247 209 C HA 0.406 4.771 4.460 -0.159 0.000 0.375 209 C C -0.152 174.846 174.990 0.014 0.000 1.102 209 C CA -0.540 58.491 59.018 0.021 0.000 1.227 209 C CB 0.709 28.503 27.740 0.088 0.000 1.586 209 C HN 1.026 nan 8.230 nan 0.000 0.544 210 F N 1.192 121.226 119.950 0.139 0.000 2.407 210 F HA 0.123 4.557 4.527 -0.156 0.000 0.299 210 F C 1.577 177.508 175.800 0.219 0.000 1.097 210 F CA 1.127 59.245 58.000 0.196 0.000 1.422 210 F CB 0.017 39.155 39.000 0.230 0.000 1.067 210 F HN 0.592 nan 8.300 nan 0.000 0.539 211 D N 0.386 120.980 120.400 0.325 0.000 2.374 211 D HA 0.215 4.759 4.640 -0.159 0.000 0.240 211 D C 1.153 177.482 176.300 0.048 0.000 1.229 211 D CA 0.300 54.401 54.000 0.168 0.000 0.895 211 D CB 1.277 42.235 40.800 0.263 0.000 1.046 211 D HN 0.176 nan 8.370 nan 0.000 0.498 212 A N 4.483 127.242 122.820 -0.101 0.000 1.865 212 A HA -0.203 4.021 4.320 -0.159 0.000 0.217 212 A C 1.764 179.227 177.584 -0.201 0.000 1.191 212 A CA 1.273 53.249 52.037 -0.101 0.000 0.623 212 A CB -0.156 18.816 19.000 -0.047 0.000 0.826 212 A HN 0.581 nan 8.150 nan 0.000 0.444 213 D N -0.813 119.505 120.400 -0.137 0.000 2.182 213 D HA -0.157 4.387 4.640 -0.159 0.000 0.201 213 D C 1.860 178.135 176.300 -0.043 0.000 0.986 213 D CA 1.690 55.636 54.000 -0.091 0.000 0.847 213 D CB -0.163 40.624 40.800 -0.022 0.000 0.942 213 D HN 0.540 nan 8.370 nan 0.000 0.467 214 E N 0.525 120.744 120.200 0.032 0.000 2.107 214 E HA -0.018 4.237 4.350 -0.159 0.000 0.191 214 E C 2.282 178.906 176.600 0.040 0.000 0.982 214 E CA 0.297 56.749 56.400 0.087 0.000 0.809 214 E CB -0.215 29.579 29.700 0.157 0.000 0.756 214 E HN 0.241 nan 8.360 nan 0.000 0.459 215 L N 0.147 121.375 121.223 0.009 0.000 2.141 215 L HA -0.139 4.105 4.340 -0.159 0.000 0.209 215 L C 2.293 179.145 176.870 -0.029 0.000 1.094 215 L CA 1.155 56.019 54.840 0.040 0.000 0.763 215 L CB -0.262 41.884 42.059 0.145 0.000 0.908 215 L HN 0.067 nan 8.230 nan 0.000 0.437 216 K N -0.206 120.069 120.400 -0.207 0.000 2.057 216 K HA -0.191 4.033 4.320 -0.159 0.000 0.206 216 K C 2.252 178.822 176.600 -0.050 0.000 1.050 216 K CA 1.110 57.282 56.287 -0.191 0.000 0.935 216 K CB -0.133 32.196 32.500 -0.286 0.000 0.715 216 K HN 0.178 nan 8.250 nan 0.000 0.439 217 R N 1.293 121.775 120.500 -0.030 0.000 2.075 217 R HA -0.081 4.163 4.340 -0.159 0.000 0.232 217 R C 2.159 178.480 176.300 0.034 0.000 1.126 217 R CA 1.107 57.212 56.100 0.008 0.000 0.963 217 R CB -0.180 30.137 30.300 0.029 0.000 0.858 217 R HN 0.122 nan 8.270 nan 0.000 0.435 218 I N 1.102 121.700 120.570 0.047 0.000 2.142 218 I HA -0.320 3.754 4.170 -0.159 0.000 0.240 218 I C 2.606 178.761 176.117 0.063 0.000 1.078 218 I CA 1.720 63.057 61.300 0.061 0.000 1.343 218 I CB -0.328 37.716 38.000 0.073 0.000 1.046 218 I HN 0.248 nan 8.210 nan 0.000 0.405 219 K N 1.310 121.754 120.400 0.073 0.000 2.057 219 K HA -0.183 4.041 4.320 -0.159 0.000 0.207 219 K C 1.526 178.163 176.600 0.062 0.000 1.049 219 K CA 2.221 58.557 56.287 0.082 0.000 0.931 219 K CB -0.113 32.459 32.500 0.121 0.000 0.714 219 K HN 0.425 nan 8.250 nan 0.000 0.440 220 N N -0.877 117.852 118.700 0.048 0.000 2.415 220 N HA 0.001 4.645 4.740 -0.159 0.000 0.174 220 N C 0.993 176.520 175.510 0.028 0.000 1.048 220 N CA 0.507 53.579 53.050 0.036 0.000 0.895 220 N CB 0.459 38.962 38.487 0.027 0.000 1.036 220 N HN 0.262 nan 8.380 nan 0.000 0.449 221 E N 0.101 120.318 120.200 0.028 0.000 2.332 221 E HA 0.174 4.428 4.350 -0.159 0.000 0.202 221 E C 1.455 178.075 176.600 0.032 0.000 0.877 221 E CA 0.179 56.594 56.400 0.025 0.000 0.979 221 E CB 0.533 30.245 29.700 0.020 0.000 0.969 221 E HN 0.181 nan 8.360 nan 0.000 0.495 222 L N 0.821 122.068 121.223 0.040 0.000 2.269 222 L HA 0.065 4.309 4.340 -0.159 0.000 0.200 222 L C 2.256 179.153 176.870 0.045 0.000 1.069 222 L CA 0.588 55.454 54.840 0.044 0.000 0.804 222 L CB -0.145 41.946 42.059 0.052 0.000 0.987 222 L HN 0.015 nan 8.230 nan 0.000 0.468 223 E N 0.614 120.844 120.200 0.049 0.000 2.058 223 E HA -0.201 4.053 4.350 -0.159 0.000 0.194 223 E C -0.380 176.246 176.600 0.042 0.000 0.997 223 E CA 1.340 57.770 56.400 0.050 0.000 0.801 223 E CB -1.120 28.613 29.700 0.056 0.000 0.746 223 E HN 0.395 nan 8.360 nan 0.000 0.450 224 P HA -0.229 nan 4.420 nan 0.000 0.214 224 P C 0.433 177.749 177.300 0.028 0.000 1.169 224 P CA 1.618 64.737 63.100 0.032 0.000 0.908 224 P CB -0.132 31.585 31.700 0.029 0.000 0.791 230 L N 1.417 122.667 121.223 0.045 0.000 2.421 230 L HA 0.436 4.681 4.340 -0.159 0.000 0.263 230 L C 0.581 177.461 176.870 0.017 0.000 1.122 230 L CA -0.712 54.146 54.840 0.029 0.000 0.804 230 L CB 0.767 42.856 42.059 0.049 0.000 1.150 230 L HN 0.361 nan 8.230 nan 0.000 0.457 231 N N 1.580 120.258 118.700 -0.036 0.000 2.431 231 N HA 0.275 4.919 4.740 -0.159 0.000 0.265 231 N C -1.065 174.489 175.510 0.074 0.000 1.184 231 N CA -0.235 52.808 53.050 -0.011 0.000 0.943 231 N CB 0.496 38.882 38.487 -0.167 0.000 1.080 231 N HN 0.288 nan 8.380 nan 0.000 0.477 232 L N 2.759 124.046 121.223 0.107 0.000 2.309 232 L HA 0.560 4.805 4.340 -0.159 0.000 0.282 232 L C -0.441 176.516 176.870 0.145 0.000 1.036 232 L CA -1.015 53.906 54.840 0.134 0.000 0.806 232 L CB 1.500 43.648 42.059 0.148 0.000 1.220 232 L HN 0.176 nan 8.230 nan 0.000 0.429 233 V N 2.212 122.223 119.914 0.162 0.000 2.487 233 V HA 0.238 4.262 4.120 -0.159 0.000 0.298 233 V C -0.233 175.932 176.094 0.119 0.000 1.028 233 V CA -0.639 61.746 62.300 0.142 0.000 0.860 233 V CB 1.847 33.803 31.823 0.221 0.000 0.991 233 V HN 0.738 nan 8.190 nan 0.000 0.427 234 Q N 4.551 124.407 119.800 0.094 0.000 2.349 234 Q HA 0.484 4.728 4.340 -0.159 0.000 0.254 234 Q C -0.986 175.025 176.000 0.019 0.000 0.980 234 Q CA 0.120 55.990 55.803 0.111 0.000 0.924 234 Q CB 0.828 29.660 28.738 0.157 0.000 1.209 234 Q HN 0.701 nan 8.270 nan 0.000 0.445 235 L N 4.899 126.049 121.223 -0.122 0.000 2.417 235 L HA 0.412 4.656 4.340 -0.159 0.000 0.268 235 L C -0.116 176.687 176.870 -0.111 0.000 1.158 235 L CA -0.334 54.287 54.840 -0.365 0.000 0.819 235 L CB 0.691 41.956 42.059 -1.325 0.000 1.112 235 L HN 0.644 nan 8.230 nan 0.000 0.458 236 I N 2.204 122.800 120.570 0.043 0.000 2.465 236 I HA 0.609 4.684 4.170 -0.159 0.000 0.291 236 I C -0.154 175.957 176.117 -0.011 0.000 1.014 236 I CA -0.410 60.880 61.300 -0.017 0.000 1.093 236 I CB 1.921 39.890 38.000 -0.051 0.000 1.267 236 I HN 0.619 nan 8.210 nan 0.000 0.431 237 A N 4.986 127.427 122.820 -0.631 0.000 2.384 237 A HA 0.752 4.977 4.320 -0.159 0.000 0.312 237 A C -1.395 175.638 177.584 -0.919 0.000 1.113 237 A CA -0.448 51.156 52.037 -0.721 0.000 0.779 237 A CB 0.817 19.458 19.000 -0.598 0.000 1.307 237 A HN 0.539 nan 8.150 nan 0.000 0.436 238 Y N 0.771 120.379 120.300 -1.154 0.000 2.359 238 Y HA 0.169 4.624 4.550 -0.159 0.000 0.330 238 Y C 2.024 177.716 175.900 -0.347 0.000 1.143 238 Y CA 0.915 58.589 58.100 -0.709 0.000 1.318 238 Y CB 0.788 38.614 38.460 -1.058 0.000 1.234 238 Y HN 0.806 nan 8.280 nan 0.000 0.522 239 T N 1.008 115.653 114.554 0.152 0.000 2.737 239 T HA -0.235 4.020 4.350 -0.159 0.000 0.269 239 T C 1.487 176.302 174.700 0.191 0.000 1.040 239 T CA 1.875 64.117 62.100 0.237 0.000 1.142 239 T CB -0.239 68.742 68.868 0.187 0.000 0.861 239 T HN 0.835 nan 8.240 nan 0.000 0.456 240 D N -0.449 120.042 120.400 0.151 0.000 2.350 240 D HA -0.144 4.400 4.640 -0.159 0.000 0.216 240 D C 1.314 177.797 176.300 0.305 0.000 0.968 240 D CA 0.555 54.663 54.000 0.180 0.000 0.894 240 D CB -0.339 40.546 40.800 0.141 0.000 0.909 240 D HN 0.439 nan 8.370 nan 0.000 0.520 241 W N 1.693 123.057 121.300 0.106 0.000 2.595 241 W HA 0.119 4.682 4.660 -0.161 0.000 0.257 241 W C 0.712 177.262 176.519 0.052 0.000 1.267 241 W CA -0.239 57.141 57.345 0.059 0.000 1.300 241 W CB -1.189 28.287 29.460 0.027 0.000 1.120 241 W HN 0.111 nan 8.180 nan 0.000 0.618 242 N N 0.897 119.772 118.700 0.291 0.000 2.710 242 N HA -0.271 4.373 4.740 -0.159 0.000 0.249 242 N C 0.855 176.472 175.510 0.178 0.000 1.059 242 N CA 1.014 54.174 53.050 0.183 0.000 0.720 242 N CB -0.829 37.737 38.487 0.132 0.000 0.983 242 N HN 0.235 nan 8.380 nan 0.000 0.544 243 E N 0.238 120.570 120.200 0.221 0.000 2.208 243 E HA 0.011 4.265 4.350 -0.159 0.000 0.193 243 E C -0.092 176.679 176.600 0.286 0.000 0.988 243 E CA 1.250 57.758 56.400 0.180 0.000 0.828 243 E CB 0.382 30.019 29.700 -0.106 0.000 0.763 243 E HN 0.324 nan 8.360 nan 0.000 0.478 244 T N 0.572 115.213 114.554 0.144 0.000 2.916 244 T HA 0.405 4.660 4.350 -0.159 0.000 0.298 244 T C -1.057 173.341 174.700 -0.504 0.000 1.031 244 T CA -0.799 61.228 62.100 -0.122 0.000 0.993 244 T CB 1.816 70.790 68.868 0.177 0.000 1.045 244 T HN -0.049 nan 8.240 nan 0.000 0.454 245 Q N 1.678 120.776 119.800 -1.170 0.000 2.309 245 Q HA 0.502 4.747 4.340 -0.159 0.000 0.264 245 Q C -0.802 175.248 176.000 0.083 0.000 1.008 245 Q CA -0.761 54.715 55.803 -0.544 0.000 0.853 245 Q CB 2.697 30.953 28.738 -0.804 0.000 1.314 245 Q HN 0.525 nan 8.270 nan 0.000 0.448 246 Q N 2.107 122.048 119.800 0.235 0.000 2.316 246 Q HA 0.291 4.535 4.340 -0.159 0.000 0.264 246 Q C -1.253 174.757 176.000 0.016 0.000 0.987 246 Q CA -0.578 55.352 55.803 0.211 0.000 0.852 246 Q CB 1.585 30.434 28.738 0.185 0.000 1.287 246 Q HN 0.394 nan 8.270 nan 0.000 0.448 247 K N 2.760 122.933 120.400 -0.378 0.000 2.298 247 K HA 0.105 4.330 4.320 -0.159 0.000 0.280 247 K C -0.547 175.775 176.600 -0.464 0.000 1.032 247 K CA -0.263 55.449 56.287 -0.958 0.000 0.958 247 K CB 0.746 32.499 32.500 -1.245 0.000 0.978 247 K HN 0.534 nan 8.250 nan 0.000 0.472 248 Q N 3.213 122.764 119.800 -0.415 0.000 2.193 248 Q HA 0.199 4.444 4.340 -0.159 0.000 0.246 248 Q C -1.796 174.074 176.000 -0.217 0.000 0.959 248 Q CA -2.209 53.453 55.803 -0.236 0.000 0.904 248 Q CB 0.794 29.434 28.738 -0.163 0.000 1.238 248 Q HN 0.468 nan 8.270 nan 0.000 0.469 249 P HA -0.198 nan 4.420 nan 0.000 0.216 249 P C 0.528 177.758 177.300 -0.116 0.000 1.154 249 P CA 1.695 64.721 63.100 -0.123 0.000 0.865 249 P CB 0.172 31.816 31.700 -0.092 0.000 0.789 250 D N -1.917 118.420 120.400 -0.105 0.000 2.363 250 D HA 0.030 4.574 4.640 -0.159 0.000 0.226 250 D C 1.406 177.650 176.300 -0.093 0.000 1.020 250 D CA 0.856 54.806 54.000 -0.082 0.000 0.892 250 D CB -0.834 39.932 40.800 -0.057 0.000 0.900 250 D HN 0.303 nan 8.370 nan 0.000 0.531 251 G N 0.000 108.706 108.800 -0.157 0.000 2.213 251 G HA2 -0.291 3.573 3.960 -0.159 0.000 0.236 251 G HA3 -0.291 3.573 3.960 -0.159 0.000 0.236 251 G C 0.490 175.261 174.900 -0.214 0.000 0.991 251 G CA 0.428 45.420 45.100 -0.180 0.000 0.629 251 G HN 0.805 nan 8.290 nan 0.000 0.517 252 S N -0.842 114.765 115.700 -0.154 0.000 2.634 252 S HA 0.680 5.054 4.470 -0.159 0.000 0.261 252 S C -0.280 174.208 174.600 -0.187 0.000 1.271 252 S CA -0.082 58.093 58.200 -0.043 0.000 0.985 252 S CB 1.081 64.292 63.200 0.018 0.000 0.968 252 S HN 0.605 nan 8.310 nan 0.000 0.568 253 W N -0.218 121.090 121.300 0.014 0.000 2.736 253 W HA 0.617 5.181 4.660 -0.160 0.000 0.335 253 W C -0.590 175.917 176.519 -0.021 0.000 1.059 253 W CA -0.843 56.504 57.345 0.004 0.000 1.226 253 W CB 1.856 31.332 29.460 0.026 0.000 1.416 253 W HN 0.730 nan 8.180 nan 0.000 0.505 254 V N 0.465 120.487 119.914 0.180 0.000 2.962 254 V HA 0.576 4.600 4.120 -0.159 0.000 0.313 254 V C -0.513 175.610 176.094 0.048 0.000 1.099 254 V CA -1.273 61.075 62.300 0.080 0.000 0.971 254 V CB 1.675 33.510 31.823 0.020 0.000 1.028 254 V HN 0.562 nan 8.190 nan 0.000 0.430 255 N N 2.046 120.753 118.700 0.013 0.000 2.454 255 N HA 0.113 4.758 4.740 -0.159 0.000 0.260 255 N C -0.845 174.672 175.510 0.012 0.000 1.218 255 N CA 0.093 53.141 53.050 -0.003 0.000 0.904 255 N CB 0.300 38.797 38.487 0.017 0.000 1.065 255 N HN 0.905 nan 8.380 nan 0.000 0.462 256 Y N 3.976 124.213 120.300 -0.104 0.000 2.436 256 Y HA 0.173 4.628 4.550 -0.157 0.000 0.336 256 Y C 0.159 175.948 175.900 -0.184 0.000 1.049 256 Y CA -0.283 57.717 58.100 -0.166 0.000 1.294 256 Y CB 0.246 38.550 38.460 -0.261 0.000 1.179 256 Y HN 0.538 nan 8.280 nan 0.000 0.520 257 N N 5.621 123.938 118.700 -0.638 0.000 2.406 257 N HA -0.000 4.644 4.740 -0.159 0.000 0.251 257 N C -0.424 174.808 175.510 -0.463 0.000 1.069 257 N CA 0.159 52.989 53.050 -0.365 0.000 0.947 257 N CB 0.294 38.646 38.487 -0.225 0.000 1.111 257 N HN 0.772 nan 8.380 nan 0.000 0.497 258 Y N 1.391 121.606 120.300 -0.141 0.000 2.511 258 Y HA 0.041 4.496 4.550 -0.159 0.000 0.279 258 Y C 1.371 176.841 175.900 -0.716 0.000 1.157 258 Y CA -0.028 57.906 58.100 -0.278 0.000 1.300 258 Y CB 0.396 38.736 38.460 -0.201 0.000 1.052 258 Y HN 0.479 nan 8.280 nan 0.000 0.529 259 D N 0.238 120.457 120.400 -0.302 0.000 2.172 259 D HA -0.225 4.320 4.640 -0.159 0.000 0.196 259 D C 1.168 177.247 176.300 -0.369 0.000 0.999 259 D CA 1.061 54.851 54.000 -0.350 0.000 0.856 259 D CB -0.659 40.146 40.800 0.008 0.000 0.934 259 D HN 0.441 nan 8.370 nan 0.000 0.453 263 K N 3.202 123.673 120.400 0.118 0.000 2.090 263 K HA 0.511 4.735 4.320 -0.159 0.000 0.249 263 K C -2.408 174.250 176.600 0.098 0.000 0.995 263 K CA -1.630 54.726 56.287 0.116 0.000 0.914 263 K CB 0.383 32.956 32.500 0.122 0.000 1.057 263 K HN -0.214 nan 8.250 nan 0.000 0.462 264 P HA 0.006 nan 4.420 nan 0.000 0.271 264 P C 0.407 177.759 177.300 0.086 0.000 1.218 264 P CA 0.268 63.411 63.100 0.072 0.000 0.780 264 P CB 0.737 32.471 31.700 0.056 0.000 0.901 265 G N 0.549 109.398 108.800 0.082 0.000 2.175 265 G HA2 -0.143 3.722 3.960 -0.159 0.000 0.244 265 G HA3 -0.143 3.722 3.960 -0.159 0.000 0.244 265 G C 0.470 175.456 174.900 0.144 0.000 0.982 265 G CA 0.190 45.346 45.100 0.095 0.000 0.641 265 G HN 0.879 nan 8.290 nan 0.000 0.527 269 Q N 1.598 121.486 119.800 0.146 0.000 2.123 269 Q HA 0.037 4.282 4.340 -0.159 0.000 0.199 269 Q C 2.008 178.104 176.000 0.161 0.000 0.966 269 Q CA 1.719 57.637 55.803 0.192 0.000 0.845 269 Q CB 0.068 28.979 28.738 0.288 0.000 0.907 269 Q HN 0.137 nan 8.270 nan 0.000 0.439 270 V N 1.306 121.273 119.914 0.089 0.000 2.427 270 V HA -0.205 3.820 4.120 -0.159 0.000 0.248 270 V C 2.289 178.077 176.094 -0.510 0.000 1.051 270 V CA 1.652 63.783 62.300 -0.282 0.000 1.048 270 V CB -0.881 30.860 31.823 -0.136 0.000 0.666 270 V HN 0.365 nan 8.190 nan 0.000 0.456 271 A N -0.350 122.349 122.820 -0.201 0.000 2.076 271 A HA -0.230 3.995 4.320 -0.159 0.000 0.220 271 A C 2.083 179.599 177.584 -0.114 0.000 1.160 271 A CA 1.597 53.548 52.037 -0.143 0.000 0.653 271 A CB -0.465 18.504 19.000 -0.052 0.000 0.801 271 A HN 0.655 nan 8.150 nan 0.000 0.455 272 E N -1.760 118.392 120.200 -0.079 0.000 2.338 272 E HA -0.164 4.090 4.350 -0.159 0.000 0.197 272 E C 1.102 177.767 176.600 0.109 0.000 1.007 272 E CA 1.483 57.908 56.400 0.042 0.000 0.849 272 E CB -0.156 29.621 29.700 0.129 0.000 0.774 272 E HN 1.072 nan 8.360 nan 0.000 0.506 273 Y N -3.010 117.332 120.300 0.070 0.000 2.515 273 Y HA 0.578 5.032 4.550 -0.160 0.000 0.267 273 Y C 0.086 176.027 175.900 0.069 0.000 1.058 273 Y CA -0.512 57.628 58.100 0.067 0.000 1.231 273 Y CB 0.285 38.788 38.460 0.072 0.000 1.350 273 Y HN -0.099 nan 8.280 nan 0.000 0.554 274 A N 0.898 123.560 122.820 -0.265 0.000 2.374 274 A HA 0.496 4.721 4.320 -0.159 0.000 0.317 274 A C -0.127 177.418 177.584 -0.065 0.000 1.094 274 A CA -0.394 51.584 52.037 -0.099 0.000 0.765 274 A CB 0.901 19.797 19.000 -0.174 0.000 1.268 274 A HN 0.300 nan 8.150 nan 0.000 0.438 275 D N 0.810 121.217 120.400 0.011 0.000 2.348 275 D HA 0.240 4.784 4.640 -0.159 0.000 0.211 275 D C 0.768 177.068 176.300 0.000 0.000 0.998 275 D CA 1.456 55.469 54.000 0.020 0.000 0.873 275 D CB 0.742 41.582 40.800 0.066 0.000 0.925 275 D HN 0.756 nan 8.370 nan 0.000 0.524 276 G N 0.737 109.528 108.800 -0.015 0.000 2.576 276 G HA2 0.506 4.370 3.960 -0.159 0.000 0.290 276 G HA3 0.506 4.370 3.960 -0.159 0.000 0.290 276 G C -1.414 173.463 174.900 -0.038 0.000 1.442 276 G CA -0.852 44.212 45.100 -0.059 0.000 0.792 276 G HN 0.075 nan 8.290 nan 0.000 0.491 277 I N -1.877 118.664 120.570 -0.048 0.000 2.693 277 I HA 0.897 4.972 4.170 -0.159 0.000 0.303 277 I C 0.240 176.377 176.117 0.033 0.000 1.025 277 I CA -1.390 59.906 61.300 -0.008 0.000 1.086 277 I CB 2.724 40.712 38.000 -0.019 0.000 1.268 277 I HN 0.718 nan 8.210 nan 0.000 0.440 278 G N 4.494 113.330 108.800 0.061 0.000 3.302 278 G HA2 0.606 4.470 3.960 -0.159 0.000 0.338 278 G HA3 0.606 4.470 3.960 -0.159 0.000 0.338 278 G C -2.962 172.027 174.900 0.148 0.000 1.405 278 G CA -1.226 43.958 45.100 0.139 0.000 1.090 278 G HN 0.502 nan 8.290 nan 0.000 0.482 279 P HA 0.273 nan 4.420 nan 0.000 0.285 279 P C -0.784 176.224 177.300 -0.486 0.000 1.280 279 P CA -0.624 62.420 63.100 -0.092 0.000 0.862 279 P CB 2.300 33.943 31.700 -0.094 0.000 1.153 280 D N 0.801 120.785 120.400 -0.695 0.000 2.424 280 D HA -0.071 4.473 4.640 -0.159 0.000 0.244 280 D C 0.933 176.954 176.300 -0.466 0.000 1.134 280 D CA -0.002 53.419 54.000 -0.965 0.000 0.881 280 D CB 0.557 41.133 40.800 -0.373 0.000 1.191 280 D HN 0.372 nan 8.370 nan 0.000 0.445 281 Y N 2.965 123.053 120.300 -0.354 0.000 2.384 281 Y HA -0.105 4.349 4.550 -0.161 0.000 0.289 281 Y C 0.669 176.463 175.900 -0.175 0.000 1.152 281 Y CA 0.677 58.628 58.100 -0.248 0.000 1.258 281 Y CB -1.084 37.216 38.460 -0.266 0.000 0.979 281 Y HN 0.384 nan 8.280 nan 0.000 0.549 285 I N 1.036 121.578 120.570 -0.047 0.000 2.418 285 I HA 0.270 4.345 4.170 -0.159 0.000 0.287 285 I C 0.007 176.044 176.117 -0.134 0.000 1.008 285 I CA -0.650 60.569 61.300 -0.134 0.000 1.104 285 I CB 1.908 39.770 38.000 -0.229 0.000 1.264 285 I HN -0.061 nan 8.210 nan 0.000 0.438 286 E N 5.875 125.984 120.200 -0.151 0.000 2.452 286 E HA -0.074 4.181 4.350 -0.159 0.000 0.261 286 E C 1.074 177.614 176.600 -0.100 0.000 0.987 286 E CA 0.149 56.486 56.400 -0.105 0.000 0.926 286 E CB 0.700 30.345 29.700 -0.092 0.000 0.934 286 E HN 0.622 nan 8.360 nan 0.000 0.452 287 E N 2.064 122.258 120.200 -0.011 0.000 2.401 287 E HA -0.159 4.096 4.350 -0.159 0.000 0.199 287 E C 0.938 177.572 176.600 0.056 0.000 1.023 287 E CA 1.316 57.761 56.400 0.075 0.000 0.859 287 E CB -0.222 29.508 29.700 0.051 0.000 0.780 287 E HN 0.448 nan 8.360 nan 0.000 0.523 288 T N -1.827 112.723 114.554 -0.007 0.000 3.148 288 T HA 0.104 4.358 4.350 -0.159 0.000 0.253 288 T C 0.924 175.614 174.700 -0.018 0.000 1.134 288 T CA -0.131 61.967 62.100 -0.003 0.000 1.051 288 T CB -0.018 68.841 68.868 -0.017 0.000 0.959 288 T HN -0.043 nan 8.240 nan 0.000 0.525 289 S N 2.048 117.698 115.700 -0.084 0.000 2.576 289 S HA 0.292 4.667 4.470 -0.159 0.000 0.272 289 S C 0.084 174.700 174.600 0.026 0.000 1.352 289 S CA -0.416 57.700 58.200 -0.139 0.000 1.021 289 S CB 0.470 63.370 63.200 -0.500 0.000 0.887 289 S HN 0.474 nan 8.310 nan 0.000 0.542 290 Q N 0.228 120.051 119.800 0.038 0.000 2.495 290 Q HA 0.415 4.659 4.340 -0.159 0.000 0.287 290 Q C -2.898 173.162 176.000 0.100 0.000 1.078 290 Q CA -2.470 53.390 55.803 0.094 0.000 0.793 290 Q CB 0.804 29.571 28.738 0.048 0.000 1.459 290 Q HN 0.250 nan 8.270 nan 0.000 0.422 291 P HA -0.002 nan 4.420 nan 0.000 0.260 291 P C 0.653 177.982 177.300 0.049 0.000 1.185 291 P CA 1.694 64.839 63.100 0.075 0.000 0.763 291 P CB 0.093 31.822 31.700 0.047 0.000 0.776 292 G N 3.023 111.852 108.800 0.047 0.000 2.267 292 G HA2 -0.286 3.579 3.960 -0.159 0.000 0.257 292 G HA3 -0.286 3.579 3.960 -0.159 0.000 0.257 292 G C 0.514 175.424 174.900 0.018 0.000 0.998 292 G CA 0.183 45.301 45.100 0.031 0.000 0.620 292 G HN 0.638 nan 8.290 nan 0.000 0.529 293 N N 0.850 119.557 118.700 0.012 0.000 2.918 293 N HA 0.421 5.065 4.740 -0.159 0.000 0.270 293 N C 0.042 175.524 175.510 -0.046 0.000 1.536 293 N CA -0.706 52.338 53.050 -0.010 0.000 0.877 293 N CB -0.076 38.407 38.487 -0.005 0.000 1.190 293 N HN 0.163 nan 8.380 nan 0.000 0.492 294 I N 1.767 122.300 120.570 -0.063 0.000 2.471 294 I HA 0.156 4.231 4.170 -0.159 0.000 0.286 294 I C 0.355 176.398 176.117 -0.124 0.000 1.079 294 I CA -0.089 61.127 61.300 -0.139 0.000 1.398 294 I CB 0.388 38.319 38.000 -0.115 0.000 1.403 294 I HN 0.243 nan 8.210 nan 0.000 0.530 295 K N 6.850 127.150 120.400 -0.167 0.000 2.323 295 K HA 0.616 4.841 4.320 -0.159 0.000 0.259 295 K C -0.798 175.726 176.600 -0.126 0.000 0.947 295 K CA -0.574 55.644 56.287 -0.115 0.000 0.819 295 K CB 2.167 34.610 32.500 -0.096 0.000 1.109 295 K HN 0.399 nan 8.250 nan 0.000 0.429 296 L N 2.317 123.490 121.223 -0.082 0.000 2.357 296 L HA 0.353 4.597 4.340 -0.159 0.000 0.273 296 L C 1.011 177.849 176.870 -0.052 0.000 1.080 296 L CA -0.728 54.071 54.840 -0.069 0.000 0.803 296 L CB 1.123 43.156 42.059 -0.044 0.000 1.174 296 L HN 0.761 nan 8.230 nan 0.000 0.443 297 T N -0.703 113.821 114.554 -0.049 0.000 2.770 297 T HA 0.416 4.671 4.350 -0.159 0.000 0.281 297 T C 0.594 175.285 174.700 -0.016 0.000 0.981 297 T CA -0.349 61.730 62.100 -0.036 0.000 0.955 297 T CB 1.135 69.976 68.868 -0.045 0.000 1.060 297 T HN 0.651 nan 8.240 nan 0.000 0.531 301 Q N 0.417 120.222 119.800 0.008 0.000 2.079 301 Q HA -0.237 4.007 4.340 -0.159 0.000 0.200 301 Q C 1.781 177.789 176.000 0.013 0.000 0.974 301 Q CA 2.059 57.869 55.803 0.012 0.000 0.840 301 Q CB -0.141 28.604 28.738 0.012 0.000 0.898 301 Q HN 0.698 nan 8.270 nan 0.000 0.430 302 D N 0.391 120.800 120.400 0.015 0.000 2.133 302 D HA -0.167 4.377 4.640 -0.159 0.000 0.195 302 D C 1.671 177.979 176.300 0.012 0.000 0.997 302 D CA 1.531 55.542 54.000 0.018 0.000 0.840 302 D CB -0.024 40.791 40.800 0.024 0.000 0.947 302 D HN 0.248 nan 8.370 nan 0.000 0.452 303 A N -0.039 122.784 122.820 0.006 0.000 1.929 303 A HA -0.152 4.072 4.320 -0.159 0.000 0.216 303 A C 2.191 179.776 177.584 0.001 0.000 1.176 303 A CA 1.353 53.388 52.037 -0.003 0.000 0.628 303 A CB -0.479 18.515 19.000 -0.010 0.000 0.816 303 A HN 0.327 nan 8.150 nan 0.000 0.444 304 Q N -0.715 119.089 119.800 0.007 0.000 1.993 304 Q HA -0.276 3.968 4.340 -0.159 0.000 0.202 304 Q C 2.336 178.343 176.000 0.012 0.000 0.984 304 Q CA 1.737 57.547 55.803 0.011 0.000 0.837 304 Q CB -0.333 28.414 28.738 0.016 0.000 0.902 304 Q HN 0.858 nan 8.270 nan 0.000 0.423 305 Q N 0.814 120.622 119.800 0.013 0.000 2.217 305 Q HA -0.191 4.053 4.340 -0.159 0.000 0.209 305 Q C 0.803 176.811 176.000 0.013 0.000 0.988 305 Q CA 1.301 57.113 55.803 0.015 0.000 0.878 305 Q CB 0.008 28.756 28.738 0.017 0.000 0.909 305 Q HN 0.331 nan 8.270 nan 0.000 0.424 306 N N 0.274 118.980 118.700 0.010 0.000 2.276 306 N HA 0.054 4.698 4.740 -0.159 0.000 0.212 306 N C -0.714 174.797 175.510 0.001 0.000 1.127 306 N CA 0.147 53.200 53.050 0.006 0.000 0.834 306 N CB 0.503 38.992 38.487 0.004 0.000 1.014 306 N HN 0.224 nan 8.380 nan 0.000 0.491 307 K N 0.220 120.623 120.400 0.005 0.000 2.975 307 K HA -0.194 4.031 4.320 -0.159 0.000 0.257 307 K C -0.559 176.039 176.600 -0.002 0.000 1.005 307 K CA 0.416 56.707 56.287 0.006 0.000 0.738 307 K CB -1.023 31.483 32.500 0.011 0.000 1.236 307 K HN 0.102 nan 8.250 nan 0.000 0.483 308 L N 0.702 121.917 121.223 -0.013 0.000 2.326 308 L HA 0.222 4.467 4.340 -0.159 0.000 0.278 308 L C 0.481 177.326 176.870 -0.042 0.000 1.092 308 L CA -0.232 54.589 54.840 -0.031 0.000 0.810 308 L CB 1.466 43.501 42.059 -0.041 0.000 1.153 308 L HN 0.041 nan 8.230 nan 0.000 0.439 309 V N 5.691 125.562 119.914 -0.072 0.000 2.715 309 V HA 0.267 4.292 4.120 -0.159 0.000 0.299 309 V C -0.347 175.623 176.094 -0.206 0.000 1.054 309 V CA -0.267 61.947 62.300 -0.143 0.000 1.077 309 V CB 1.576 33.265 31.823 -0.222 0.000 0.972 309 V HN 0.461 nan 8.190 nan 0.000 0.484 310 V N 7.236 127.053 119.914 -0.163 0.000 2.326 310 V HA 0.430 4.455 4.120 -0.159 0.000 0.281 310 V C -0.410 175.700 176.094 0.027 0.000 1.015 310 V CA -0.449 61.805 62.300 -0.077 0.000 0.823 310 V CB 0.999 32.822 31.823 -0.001 0.000 1.009 310 V HN 0.980 nan 8.190 nan 0.000 0.436 311 H N 5.904 125.012 119.070 0.064 0.000 2.632 311 H HA 0.311 4.776 4.556 -0.153 0.000 0.258 311 H C -2.472 172.992 175.328 0.227 0.000 1.278 311 H CA -1.975 54.139 56.048 0.110 0.000 1.352 311 H CB 1.680 31.522 29.762 0.134 0.000 1.418 311 H HN 0.483 nan 8.280 nan 0.000 0.513 312 P HA -0.004 nan 4.420 nan 0.000 0.274 312 P C -1.033 176.417 177.300 0.250 0.000 1.237 312 P CA -0.153 63.030 63.100 0.139 0.000 0.793 312 P CB 1.188 32.910 31.700 0.036 0.000 0.977 313 Y N -2.176 118.203 120.300 0.132 0.000 2.545 313 Y HA 0.771 5.225 4.550 -0.161 0.000 0.348 313 Y C -1.025 174.965 175.900 0.150 0.000 1.002 313 Y CA -1.114 57.012 58.100 0.043 0.000 1.039 313 Y CB 1.025 39.304 38.460 -0.303 0.000 1.271 313 Y HN 0.173 nan 8.280 nan 0.000 0.467 314 T N 2.847 117.556 114.554 0.259 0.000 2.881 314 T HA 0.397 4.651 4.350 -0.159 0.000 0.291 314 T C -1.094 173.718 174.700 0.187 0.000 0.990 314 T CA -0.684 61.490 62.100 0.124 0.000 0.976 314 T CB 1.407 70.179 68.868 -0.160 0.000 0.970 314 T HN 0.638 nan 8.240 nan 0.000 0.438 315 V N 5.053 125.002 119.914 0.059 0.000 2.439 315 V HA 0.312 4.337 4.120 -0.159 0.000 0.271 315 V C 0.426 176.537 176.094 0.027 0.000 1.040 315 V CA 0.026 62.254 62.300 -0.121 0.000 1.002 315 V CB -0.003 31.648 31.823 -0.286 0.000 1.000 315 V HN 0.655 nan 8.190 nan 0.000 0.477 316 R N 3.039 123.547 120.500 0.013 0.000 2.451 316 R HA 0.289 4.534 4.340 -0.159 0.000 0.307 316 R C 1.114 177.327 176.300 -0.145 0.000 0.965 316 R CA -0.198 55.978 56.100 0.127 0.000 0.865 316 R CB 1.651 32.063 30.300 0.186 0.000 1.174 316 R HN 0.813 nan 8.270 nan 0.000 0.455 317 S N 0.565 115.941 115.700 -0.540 0.000 2.474 317 S HA -0.145 4.229 4.470 -0.159 0.000 0.235 317 S C 0.953 175.352 174.600 -0.336 0.000 0.997 317 S CA 1.124 58.978 58.200 -0.577 0.000 0.949 317 S CB -0.097 62.584 63.200 -0.865 0.000 0.766 317 S HN 0.706 nan 8.310 nan 0.000 0.517 318 D N 0.173 120.459 120.400 -0.191 0.000 2.368 318 D HA 0.249 4.794 4.640 -0.159 0.000 0.218 318 D C 0.390 176.767 176.300 0.129 0.000 1.112 318 D CA -0.113 53.901 54.000 0.023 0.000 0.834 318 D CB 0.058 40.959 40.800 0.168 0.000 0.953 318 D HN 0.362 nan 8.370 nan 0.000 0.505 319 K N 0.430 120.882 120.400 0.088 0.000 3.394 319 K HA 0.235 4.460 4.320 -0.159 0.000 0.166 319 K C -1.504 175.138 176.600 0.071 0.000 1.063 319 K CA -0.477 55.892 56.287 0.137 0.000 0.764 319 K CB -0.229 32.433 32.500 0.271 0.000 0.870 319 K HN -0.112 nan 8.250 nan 0.000 0.556 320 L N 2.588 123.800 121.223 -0.020 0.000 2.395 320 L HA 0.525 4.770 4.340 -0.159 0.000 0.269 320 L C -1.810 175.002 176.870 -0.097 0.000 1.133 320 L CA -1.819 52.965 54.840 -0.093 0.000 0.812 320 L CB 0.292 42.260 42.059 -0.153 0.000 1.125 320 L HN 0.390 nan 8.230 nan 0.000 0.452 321 P HA 0.117 nan 4.420 nan 0.000 0.276 321 P C 0.203 177.256 177.300 -0.411 0.000 1.244 321 P CA -0.507 62.393 63.100 -0.334 0.000 0.801 321 P CB 0.897 32.170 31.700 -0.711 0.000 1.006 322 E N 0.916 120.934 120.200 -0.304 0.000 2.209 322 E HA -0.216 4.038 4.350 -0.159 0.000 0.196 322 E C 1.224 177.742 176.600 -0.136 0.000 0.993 322 E CA 1.152 57.454 56.400 -0.164 0.000 0.819 322 E CB -0.322 29.344 29.700 -0.057 0.000 0.745 322 E HN 0.589 nan 8.360 nan 0.000 0.477 323 Y N -0.140 120.163 120.300 0.004 0.000 2.583 323 Y HA 0.116 4.570 4.550 -0.160 0.000 0.293 323 Y C 0.605 176.484 175.900 -0.034 0.000 1.157 323 Y CA 0.660 58.754 58.100 -0.011 0.000 1.315 323 Y CB -0.509 37.947 38.460 -0.006 0.000 1.021 323 Y HN -0.143 nan 8.280 nan 0.000 0.536 324 T N -2.738 111.746 114.554 -0.117 0.000 3.068 324 T HA 0.379 4.634 4.350 -0.159 0.000 0.364 324 T C -2.455 172.175 174.700 -0.117 0.000 1.161 324 T CA -2.312 59.742 62.100 -0.078 0.000 1.155 324 T CB 1.798 70.594 68.868 -0.121 0.000 1.060 324 T HN -0.201 nan 8.240 nan 0.000 0.513 325 P HA -0.058 nan 4.420 nan 0.000 0.218 325 P C 0.285 177.539 177.300 -0.076 0.000 1.146 325 P CA 1.326 64.389 63.100 -0.063 0.000 0.813 325 P CB 0.158 31.840 31.700 -0.031 0.000 0.778 326 D N -3.155 117.194 120.400 -0.085 0.000 2.645 326 D HA 0.049 4.593 4.640 -0.159 0.000 0.228 326 D C 0.747 176.954 176.300 -0.155 0.000 1.148 326 D CA -0.757 53.185 54.000 -0.096 0.000 0.860 326 D CB 1.819 42.592 40.800 -0.044 0.000 1.548 326 D HN -0.275 nan 8.370 nan 0.000 0.460 327 V N 1.862 121.654 119.914 -0.203 0.000 2.469 327 V HA -0.256 3.769 4.120 -0.159 0.000 0.251 327 V C 1.768 177.648 176.094 -0.357 0.000 1.064 327 V CA 1.833 63.919 62.300 -0.357 0.000 1.066 327 V CB -0.745 30.843 31.823 -0.390 0.000 0.667 327 V HN 0.518 nan 8.190 nan 0.000 0.461 328 N N -0.219 118.435 118.700 -0.076 0.000 2.223 328 N HA -0.198 4.446 4.740 -0.159 0.000 0.185 328 N C 1.822 177.286 175.510 -0.076 0.000 1.016 328 N CA 1.553 54.639 53.050 0.061 0.000 0.863 328 N CB -0.291 38.368 38.487 0.287 0.000 0.983 328 N HN 0.639 nan 8.380 nan 0.000 0.429 329 Q N -0.056 119.702 119.800 -0.070 0.000 2.124 329 Q HA -0.085 4.159 4.340 -0.159 0.000 0.202 329 Q C 1.893 177.804 176.000 -0.147 0.000 0.977 329 Q CA 0.745 56.517 55.803 -0.052 0.000 0.850 329 Q CB -0.055 28.666 28.738 -0.028 0.000 0.901 329 Q HN 0.189 nan 8.270 nan 0.000 0.429 330 L N -0.671 120.375 121.223 -0.295 0.000 2.072 330 L HA -0.141 4.103 4.340 -0.159 0.000 0.205 330 L C 1.713 178.313 176.870 -0.450 0.000 1.079 330 L CA 1.728 56.326 54.840 -0.404 0.000 0.752 330 L CB -0.612 41.082 42.059 -0.608 0.000 0.906 330 L HN 0.165 nan 8.230 nan 0.000 0.436 331 Y N -0.045 119.948 120.300 -0.512 0.000 2.207 331 Y HA -0.259 4.197 4.550 -0.156 0.000 0.287 331 Y C 2.559 178.092 175.900 -0.613 0.000 1.156 331 Y CA 1.657 59.333 58.100 -0.705 0.000 1.182 331 Y CB -0.880 36.899 38.460 -1.134 0.000 0.979 331 Y HN 0.428 nan 8.280 nan 0.000 0.521 332 D N -0.698 119.482 120.400 -0.366 0.000 2.123 332 D HA -0.108 4.436 4.640 -0.159 0.000 0.200 332 D C 2.212 178.547 176.300 0.059 0.000 0.976 332 D CA 1.165 55.209 54.000 0.073 0.000 0.831 332 D CB -0.165 40.776 40.800 0.235 0.000 0.974 332 D HN 0.188 nan 8.370 nan 0.000 0.469 333 A N -0.208 122.591 122.820 -0.036 0.000 2.019 333 A HA -0.037 4.188 4.320 -0.159 0.000 0.219 333 A C 2.195 179.749 177.584 -0.050 0.000 1.164 333 A CA 0.919 52.935 52.037 -0.035 0.000 0.644 333 A CB -0.483 18.485 19.000 -0.052 0.000 0.805 333 A HN 0.370 nan 8.150 nan 0.000 0.449 334 L N -3.018 118.141 121.223 -0.107 0.000 2.189 334 L HA 0.017 4.262 4.340 -0.159 0.000 0.199 334 L C 2.474 179.320 176.870 -0.040 0.000 1.074 334 L CA 0.695 55.456 54.840 -0.133 0.000 0.783 334 L CB -0.646 41.242 42.059 -0.285 0.000 0.955 334 L HN 0.326 nan 8.230 nan 0.000 0.460 335 Y N 0.925 121.247 120.300 0.037 0.000 2.163 335 Y HA -0.181 4.270 4.550 -0.165 0.000 0.288 335 Y C 2.286 178.248 175.900 0.104 0.000 1.136 335 Y CA 1.613 59.769 58.100 0.093 0.000 1.147 335 Y CB -0.606 37.957 38.460 0.172 0.000 0.987 335 Y HN 0.268 nan 8.280 nan 0.000 0.509 336 N N -0.768 118.107 118.700 0.292 0.000 2.319 336 N HA -0.044 4.600 4.740 -0.159 0.000 0.189 336 N C 1.696 177.276 175.510 0.118 0.000 1.042 336 N CA 0.489 53.657 53.050 0.196 0.000 0.879 336 N CB -0.016 38.600 38.487 0.215 0.000 1.052 336 N HN 0.103 nan 8.380 nan 0.000 0.446 337 K N 1.156 121.610 120.400 0.090 0.000 1.991 337 K HA -0.039 4.186 4.320 -0.159 0.000 0.212 337 K C 2.038 178.659 176.600 0.035 0.000 1.049 337 K CA 1.461 57.776 56.287 0.047 0.000 0.932 337 K CB -0.211 32.302 32.500 0.021 0.000 0.717 337 K HN 0.145 nan 8.250 nan 0.000 0.441 338 A N 0.432 123.268 122.820 0.027 0.000 2.119 338 A HA 0.121 4.346 4.320 -0.159 0.000 0.216 338 A C 1.489 179.100 177.584 0.045 0.000 1.152 338 A CA 0.981 53.030 52.037 0.019 0.000 0.708 338 A CB -0.453 18.545 19.000 -0.002 0.000 0.805 338 A HN 0.482 nan 8.150 nan 0.000 0.460 339 G N -0.186 108.662 108.800 0.080 0.000 2.249 339 G HA2 -0.151 3.714 3.960 -0.159 0.000 0.273 339 G HA3 -0.151 3.714 3.960 -0.159 0.000 0.273 339 G C 0.413 175.388 174.900 0.125 0.000 1.036 339 G CA 0.591 45.756 45.100 0.109 0.000 0.824 339 G HN 1.729 nan 8.290 nan 0.000 0.504 340 V N -1.757 118.235 119.914 0.129 0.000 2.963 340 V HA 0.372 4.397 4.120 -0.159 0.000 0.306 340 V C 1.422 177.666 176.094 0.249 0.000 1.077 340 V CA 0.372 62.756 62.300 0.141 0.000 1.124 340 V CB 1.032 32.901 31.823 0.078 0.000 0.987 340 V HN 0.453 nan 8.190 nan 0.000 0.487 341 N N 2.331 121.174 118.700 0.239 0.000 2.373 341 N HA 0.258 4.903 4.740 -0.159 0.000 0.181 341 N C 0.512 176.217 175.510 0.325 0.000 1.082 341 N CA 0.743 53.951 53.050 0.264 0.000 0.885 341 N CB 0.864 39.475 38.487 0.206 0.000 0.977 341 N HN 1.012 nan 8.380 nan 0.000 0.462 342 G N 0.691 109.706 108.800 0.357 0.000 2.576 342 G HA2 0.526 4.391 3.960 -0.159 0.000 0.290 342 G HA3 0.526 4.391 3.960 -0.159 0.000 0.290 342 G C -2.048 172.840 174.900 -0.019 0.000 1.442 342 G CA -0.757 44.399 45.100 0.092 0.000 0.792 342 G HN 0.229 nan 8.290 nan 0.000 0.491 343 L N -2.588 118.516 121.223 -0.198 0.000 2.710 343 L HA 0.853 5.098 4.340 -0.159 0.000 0.260 343 L C -1.717 175.025 176.870 -0.213 0.000 0.993 343 L CA -1.424 53.324 54.840 -0.154 0.000 0.877 343 L CB 0.899 42.815 42.059 -0.240 0.000 1.461 343 L HN 0.416 nan 8.230 nan 0.000 0.413 344 F N 0.230 120.144 119.950 -0.059 0.000 2.404 344 F HA 0.796 5.234 4.527 -0.148 0.000 0.345 344 F C 0.867 176.674 175.800 0.012 0.000 1.110 344 F CA -0.038 57.943 58.000 -0.032 0.000 1.130 344 F CB 1.936 40.900 39.000 -0.060 0.000 1.129 344 F HN 0.769 nan 8.300 nan 0.000 0.500 345 T N 1.289 115.978 114.554 0.225 0.000 2.916 345 T HA 0.262 4.517 4.350 -0.159 0.000 0.305 345 T C 0.025 174.835 174.700 0.184 0.000 1.119 345 T CA -0.683 61.550 62.100 0.221 0.000 1.008 345 T CB 1.238 70.295 68.868 0.315 0.000 1.129 345 T HN 0.493 nan 8.240 nan 0.000 0.480 346 D N 1.748 122.213 120.400 0.108 0.000 2.347 346 D HA 0.177 4.722 4.640 -0.159 0.000 0.213 346 D C -0.102 175.854 176.300 -0.574 0.000 0.985 346 D CA 0.754 54.619 54.000 -0.225 0.000 0.879 346 D CB 0.056 40.606 40.800 -0.416 0.000 0.919 346 D HN 0.464 nan 8.370 nan 0.000 0.526 347 F N -0.118 119.816 119.950 -0.025 0.000 2.389 347 F HA 0.314 4.746 4.527 -0.158 0.000 0.327 347 F C -1.650 174.247 175.800 0.162 0.000 1.204 347 F CA -2.344 55.660 58.000 0.008 0.000 1.209 347 F CB 1.524 40.534 39.000 0.015 0.000 1.460 347 F HN -0.203 nan 8.300 nan 0.000 0.537 348 P HA -0.266 nan 4.420 nan 0.000 0.217 348 P C 1.501 178.915 177.300 0.189 0.000 1.162 348 P CA 2.014 65.228 63.100 0.190 0.000 0.901 348 P CB 0.181 31.974 31.700 0.155 0.000 0.793 349 D N 0.153 120.699 120.400 0.244 0.000 2.149 349 D HA -0.207 4.337 4.640 -0.159 0.000 0.198 349 D C 1.440 177.846 176.300 0.177 0.000 0.990 349 D CA 1.580 55.693 54.000 0.188 0.000 0.839 349 D CB -0.882 40.031 40.800 0.188 0.000 0.948 349 D HN 0.229 nan 8.370 nan 0.000 0.460 350 K N 0.520 121.077 120.400 0.263 0.000 2.097 350 K HA 0.056 4.280 4.320 -0.159 0.000 0.205 350 K C 2.385 179.018 176.600 0.055 0.000 1.050 350 K CA 1.191 57.629 56.287 0.252 0.000 0.938 350 K CB -0.149 32.582 32.500 0.384 0.000 0.718 350 K HN 0.208 nan 8.250 nan 0.000 0.442 351 A N 1.267 123.998 122.820 -0.148 0.000 1.855 351 A HA -0.101 4.123 4.320 -0.159 0.000 0.215 351 A C 2.423 179.900 177.584 -0.178 0.000 1.191 351 A CA 1.214 52.892 52.037 -0.599 0.000 0.613 351 A CB -0.749 18.049 19.000 -0.337 0.000 0.829 351 A HN 0.046 nan 8.150 nan 0.000 0.442 352 V N 0.375 120.259 119.914 -0.050 0.000 2.324 352 V HA -0.321 3.704 4.120 -0.159 0.000 0.250 352 V C 2.469 178.550 176.094 -0.021 0.000 1.060 352 V CA 2.534 64.818 62.300 -0.026 0.000 1.042 352 V CB -0.682 31.145 31.823 0.007 0.000 0.650 352 V HN 0.573 nan 8.190 nan 0.000 0.450 353 K N -1.031 119.380 120.400 0.017 0.000 2.155 353 K HA -0.122 4.103 4.320 -0.159 0.000 0.203 353 K C 2.034 178.648 176.600 0.024 0.000 1.052 353 K CA 1.458 57.760 56.287 0.025 0.000 0.948 353 K CB -0.270 32.267 32.500 0.062 0.000 0.728 353 K HN 0.493 nan 8.250 nan 0.000 0.448 354 F N 1.601 121.491 119.950 -0.099 0.000 2.186 354 F HA -0.096 4.334 4.527 -0.163 0.000 0.299 354 F C 1.589 177.322 175.800 -0.111 0.000 1.090 354 F CA 1.154 59.107 58.000 -0.077 0.000 1.307 354 F CB 0.009 38.950 39.000 -0.099 0.000 1.019 354 F HN -0.129 nan 8.300 nan 0.000 0.489 355 L N -0.260 120.903 121.223 -0.099 0.000 2.291 355 L HA -0.090 4.154 4.340 -0.159 0.000 0.214 355 L C 0.830 177.564 176.870 -0.227 0.000 1.120 355 L CA 0.687 55.389 54.840 -0.229 0.000 0.799 355 L CB -0.727 41.195 42.059 -0.229 0.000 0.925 355 L HN 0.164 nan 8.230 nan 0.000 0.446 356 N N 0.000 118.597 118.700 -0.171 0.000 1.763 356 N HA 0.000 4.645 4.740 -0.159 0.000 0.220 356 N CA 0.000 52.970 53.050 -0.133 0.000 0.885 356 N CB 0.000 38.437 38.487 -0.084 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667