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 1io2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAGIDEAG RGPVIGPMVI AAVVVDENSL PKLEELKVRD SKKLTPKRRE DATA SEQUENCE KLFNEILGVL DDYVILELPP DVIGSREGTL NEFEVENFAK ALNSLKVKPD DATA SEQUENCE VIYADAADVD EERFARELGE RLNFEAEVVA KHKADDIFPV VSAASILAKV DATA SEQUENCE TRDRAVEKLK EEYGEIGSGY PSDPRTRAFL ENYYREHGEF PPIVRKGWKT DATA SEQUENCE LKKIAEKVES EKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 3.018 123.435 120.400 0.029 0.000 2.235 2 K HA 0.710 5.030 4.320 -0.001 0.000 0.266 2 K C -1.085 175.546 176.600 0.053 0.000 0.980 2 K CA -0.253 56.051 56.287 0.030 0.000 0.849 2 K CB 1.300 33.806 32.500 0.010 0.000 1.098 2 K HN 0.613 nan 8.250 nan 0.000 0.445 3 I N 1.868 122.478 120.570 0.067 0.000 2.404 3 I HA 0.416 4.586 4.170 -0.001 0.000 0.293 3 I C -0.021 176.159 176.117 0.106 0.000 0.992 3 I CA -0.979 60.388 61.300 0.111 0.000 1.149 3 I CB 1.913 39.994 38.000 0.136 0.000 1.315 3 I HN 0.513 nan 8.210 nan 0.000 0.446 4 A N 4.271 127.166 122.820 0.125 0.000 2.337 4 A HA 0.924 5.244 4.320 -0.001 0.000 0.331 4 A C -0.189 177.484 177.584 0.147 0.000 1.137 4 A CA -0.566 51.536 52.037 0.108 0.000 0.807 4 A CB 1.602 20.657 19.000 0.091 0.000 1.250 4 A HN 0.831 nan 8.150 nan 0.000 0.468 5 G N -0.262 108.606 108.800 0.114 0.000 2.571 5 G HA2 0.615 4.574 3.960 -0.001 0.000 0.304 5 G HA3 0.615 4.574 3.960 -0.001 0.000 0.304 5 G C -1.348 173.604 174.900 0.087 0.000 1.314 5 G CA -0.401 44.776 45.100 0.129 0.000 0.975 5 G HN 1.078 nan 8.290 nan 0.000 0.485 6 I N 1.003 121.635 120.570 0.102 0.000 2.644 6 I HA 0.548 4.717 4.170 -0.001 0.000 0.291 6 I C -2.035 174.097 176.117 0.026 0.000 1.180 6 I CA -0.699 60.600 61.300 -0.001 0.000 1.040 6 I CB 2.347 40.318 38.000 -0.048 0.000 1.255 6 I HN 0.506 nan 8.210 nan 0.000 0.422 7 D N 4.996 125.340 120.400 -0.094 0.000 2.752 7 D HA 0.465 5.104 4.640 -0.001 0.000 0.313 7 D C -1.782 174.476 176.300 -0.071 0.000 1.225 7 D CA -0.171 53.844 54.000 0.024 0.000 0.976 7 D CB 2.509 43.365 40.800 0.093 0.000 1.443 7 D HN 0.650 nan 8.370 nan 0.000 0.515 8 E N -0.236 120.026 120.200 0.102 0.000 2.340 8 E HA 0.696 5.045 4.350 -0.001 0.000 0.273 8 E C -1.885 174.792 176.600 0.128 0.000 0.891 8 E CA -0.870 55.598 56.400 0.114 0.000 0.757 8 E CB 1.963 31.825 29.700 0.270 0.000 1.231 8 E HN 0.401 nan 8.360 nan 0.000 0.439 9 A N 1.384 124.273 122.820 0.114 0.000 2.435 9 A HA 0.722 5.041 4.320 -0.001 0.000 0.304 9 A C 0.244 177.908 177.584 0.132 0.000 1.064 9 A CA -0.120 51.992 52.037 0.124 0.000 0.727 9 A CB 1.427 20.485 19.000 0.097 0.000 1.284 9 A HN 1.124 nan 8.150 nan 0.000 0.415 10 G N 0.780 109.682 108.800 0.170 0.000 2.248 10 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.252 10 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.252 10 G C 0.635 175.602 174.900 0.111 0.000 1.085 10 G CA 0.765 45.928 45.100 0.106 0.000 0.845 10 G HN 1.118 nan 8.290 nan 0.000 0.494 11 R N -0.310 120.312 120.500 0.203 0.000 2.055 11 R HA 0.162 4.501 4.340 -0.001 0.000 0.226 11 R C 2.572 179.055 176.300 0.305 0.000 1.135 11 R CA 1.983 58.227 56.100 0.240 0.000 0.959 11 R CB -0.397 30.040 30.300 0.229 0.000 0.854 11 R HN 0.505 nan 8.270 nan 0.000 0.431 12 G N 0.999 109.991 108.800 0.320 0.000 3.088 12 G HA2 0.198 4.158 3.960 -0.001 0.000 0.217 12 G HA3 0.198 4.158 3.960 -0.001 0.000 0.217 12 G C -2.126 172.914 174.900 0.233 0.000 1.159 12 G CA -0.504 44.838 45.100 0.403 0.000 0.760 12 G HN 0.345 nan 8.290 nan 0.000 0.550 13 P HA 0.087 nan 4.420 nan 0.000 0.274 13 P C 0.842 177.743 177.300 -0.665 0.000 1.231 13 P CA -0.249 62.374 63.100 -0.794 0.000 0.790 13 P CB 2.533 33.523 31.700 -1.183 0.000 0.951 14 V N 2.453 122.023 119.914 -0.574 0.000 3.052 14 V HA 0.112 4.231 4.120 -0.001 0.000 0.254 14 V C 0.902 176.618 176.094 -0.630 0.000 1.100 14 V CA 0.722 62.540 62.300 -0.803 0.000 1.112 14 V CB -0.356 31.292 31.823 -0.291 0.000 0.738 14 V HN 0.324 nan 8.190 nan 0.000 0.469 15 I N 0.726 121.021 120.570 -0.457 0.000 2.493 15 I HA 0.723 4.892 4.170 -0.001 0.000 0.298 15 I C 0.483 176.397 176.117 -0.339 0.000 0.998 15 I CA 0.108 61.197 61.300 -0.350 0.000 1.137 15 I CB 1.415 39.270 38.000 -0.241 0.000 1.310 15 I HN 0.333 nan 8.210 nan 0.000 0.445 16 G N 6.180 114.811 108.800 -0.282 0.000 2.712 16 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.683 16 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.683 16 G C -3.111 171.672 174.900 -0.195 0.000 1.320 16 G CA -1.047 43.925 45.100 -0.214 0.000 0.847 16 G HN 0.456 nan 8.290 nan 0.000 0.553 17 P HA 0.459 nan 4.420 nan 0.000 0.276 17 P C -0.261 177.017 177.300 -0.035 0.000 1.261 17 P CA -0.510 62.553 63.100 -0.061 0.000 0.800 17 P CB 1.067 32.754 31.700 -0.022 0.000 1.066 18 M N 1.263 120.884 119.600 0.035 0.000 2.294 18 M HA 0.389 4.868 4.480 -0.001 0.000 0.335 18 M C -1.658 174.693 176.300 0.085 0.000 1.079 18 M CA -0.833 54.520 55.300 0.089 0.000 0.982 18 M CB 1.350 34.069 32.600 0.198 0.000 1.651 18 M HN -0.001 nan 8.290 nan 0.000 0.437 19 V N 6.547 126.504 119.914 0.072 0.000 2.448 19 V HA 0.517 4.637 4.120 -0.001 0.000 0.295 19 V C -0.421 175.689 176.094 0.025 0.000 1.025 19 V CA -0.573 61.756 62.300 0.049 0.000 0.859 19 V CB 1.752 33.603 31.823 0.047 0.000 0.988 19 V HN 0.802 nan 8.190 nan 0.000 0.431 20 I N 3.975 124.532 120.570 -0.022 0.000 2.406 20 I HA 0.773 4.943 4.170 -0.001 0.000 0.290 20 I C 0.149 176.197 176.117 -0.114 0.000 0.999 20 I CA -0.446 60.773 61.300 -0.134 0.000 1.124 20 I CB 1.859 39.735 38.000 -0.208 0.000 1.289 20 I HN 0.700 nan 8.210 nan 0.000 0.441 21 A N 5.231 127.972 122.820 -0.133 0.000 2.356 21 A HA 0.912 5.231 4.320 -0.001 0.000 0.310 21 A C -0.800 176.736 177.584 -0.080 0.000 1.075 21 A CA -0.542 51.462 52.037 -0.055 0.000 0.746 21 A CB 1.486 20.487 19.000 0.001 0.000 1.221 21 A HN 0.755 nan 8.150 nan 0.000 0.443 22 A N 1.779 124.584 122.820 -0.025 0.000 2.331 22 A HA 0.750 5.069 4.320 -0.001 0.000 0.320 22 A C -0.163 177.452 177.584 0.052 0.000 1.138 22 A CA -0.233 51.800 52.037 -0.007 0.000 0.790 22 A CB 0.931 19.925 19.000 -0.010 0.000 1.206 22 A HN 2.155 nan 8.150 nan 0.000 0.470 23 V N 0.271 120.213 119.914 0.046 0.000 2.864 23 V HA 0.922 5.041 4.120 -0.001 0.000 0.314 23 V C -0.689 175.438 176.094 0.054 0.000 1.073 23 V CA -0.774 61.563 62.300 0.062 0.000 0.956 23 V CB 1.598 33.430 31.823 0.014 0.000 1.023 23 V HN 0.684 nan 8.190 nan 0.000 0.435 24 V N 3.337 123.282 119.914 0.052 0.000 2.577 24 V HA 0.694 4.813 4.120 -0.001 0.000 0.303 24 V C -0.488 175.624 176.094 0.030 0.000 1.042 24 V CA -0.367 61.954 62.300 0.035 0.000 0.872 24 V CB 1.772 33.602 31.823 0.010 0.000 0.998 24 V HN 0.869 nan 8.190 nan 0.000 0.423 25 V N 3.143 123.075 119.914 0.030 0.000 2.789 25 V HA 0.457 4.576 4.120 -0.001 0.000 0.311 25 V C -0.321 175.787 176.094 0.023 0.000 1.073 25 V CA -0.720 61.593 62.300 0.021 0.000 0.921 25 V CB 2.162 33.995 31.823 0.017 0.000 1.009 25 V HN 0.927 nan 8.190 nan 0.000 0.426 26 D N 2.242 122.651 120.400 0.015 0.000 2.339 26 D HA 0.108 4.747 4.640 -0.001 0.000 0.245 26 D C 1.029 177.340 176.300 0.019 0.000 1.115 26 D CA -0.044 53.965 54.000 0.015 0.000 0.917 26 D CB 1.572 42.377 40.800 0.009 0.000 1.192 26 D HN 0.701 nan 8.370 nan 0.000 0.428 27 E N 1.636 121.850 120.200 0.023 0.000 2.086 27 E HA -0.234 4.115 4.350 -0.001 0.000 0.200 27 E C 1.449 178.059 176.600 0.016 0.000 1.012 27 E CA 1.124 57.539 56.400 0.024 0.000 0.812 27 E CB 0.042 29.758 29.700 0.027 0.000 0.743 27 E HN 0.476 nan 8.360 nan 0.000 0.453 28 N N 0.139 118.847 118.700 0.012 0.000 2.443 28 N HA -0.081 4.659 4.740 -0.001 0.000 0.184 28 N C 1.335 176.848 175.510 0.006 0.000 1.037 28 N CA 0.758 53.813 53.050 0.008 0.000 0.896 28 N CB -0.009 38.482 38.487 0.007 0.000 0.959 28 N HN -0.030 nan 8.380 nan 0.000 0.442 29 S N 0.270 115.974 115.700 0.006 0.000 2.556 29 S HA 0.268 4.738 4.470 -0.001 0.000 0.216 29 S C 1.883 176.484 174.600 0.001 0.000 0.970 29 S CA -0.343 57.859 58.200 0.002 0.000 0.912 29 S CB 0.418 63.618 63.200 0.001 0.000 0.790 29 S HN 0.219 nan 8.310 nan 0.000 0.504 30 L N 1.660 122.886 121.223 0.005 0.000 2.079 30 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 30 L C -0.901 175.968 176.870 -0.002 0.000 1.081 30 L CA 1.359 56.201 54.840 0.003 0.000 0.752 30 L CB -1.624 40.438 42.059 0.006 0.000 0.896 30 L HN 0.184 nan 8.230 nan 0.000 0.433 31 P HA -0.173 nan 4.420 nan 0.000 0.219 31 P C 1.265 178.562 177.300 -0.005 0.000 1.146 31 P CA 1.243 64.342 63.100 -0.003 0.000 0.808 31 P CB 0.051 31.750 31.700 -0.001 0.000 0.779 32 K N -0.627 119.770 120.400 -0.006 0.000 2.097 32 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 32 K C 1.920 178.513 176.600 -0.011 0.000 1.049 32 K CA 1.048 57.330 56.287 -0.009 0.000 0.933 32 K CB -0.597 31.897 32.500 -0.010 0.000 0.717 32 K HN 0.170 nan 8.250 nan 0.000 0.442 33 L N 0.535 121.751 121.223 -0.012 0.000 2.141 33 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 33 L C 2.917 179.780 176.870 -0.011 0.000 1.094 33 L CA 1.603 56.435 54.840 -0.013 0.000 0.763 33 L CB -0.790 41.263 42.059 -0.011 0.000 0.908 33 L HN 0.384 nan 8.230 nan 0.000 0.437 34 E N 0.613 120.807 120.200 -0.010 0.000 2.072 34 E HA -0.218 4.131 4.350 -0.001 0.000 0.190 34 E C 1.922 178.516 176.600 -0.010 0.000 0.982 34 E CA 1.177 57.571 56.400 -0.011 0.000 0.803 34 E CB -0.557 29.137 29.700 -0.011 0.000 0.755 34 E HN 0.601 nan 8.360 nan 0.000 0.453 35 E N -0.126 120.069 120.200 -0.008 0.000 2.160 35 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 35 E C 2.064 178.660 176.600 -0.007 0.000 0.991 35 E CA 1.105 57.501 56.400 -0.007 0.000 0.810 35 E CB -0.153 29.543 29.700 -0.007 0.000 0.742 35 E HN 0.484 nan 8.360 nan 0.000 0.466 36 L N -0.246 120.972 121.223 -0.009 0.000 2.554 36 L HA 0.015 4.354 4.340 -0.001 0.000 0.226 36 L C 1.300 178.166 176.870 -0.006 0.000 1.137 36 L CA 0.537 55.372 54.840 -0.008 0.000 0.863 36 L CB -0.452 41.599 42.059 -0.013 0.000 0.985 36 L HN 0.118 nan 8.230 nan 0.000 0.451 37 K N -0.314 120.082 120.400 -0.007 0.000 3.096 37 K HA -0.190 4.130 4.320 -0.001 0.000 0.266 37 K C 1.050 177.647 176.600 -0.005 0.000 1.043 37 K CA 1.005 57.288 56.287 -0.007 0.000 0.758 37 K CB -3.098 29.399 32.500 -0.006 0.000 1.260 37 K HN 0.394 nan 8.250 nan 0.000 0.481 38 V N -4.188 115.723 119.914 -0.005 0.000 2.469 38 V HA -0.163 3.956 4.120 -0.001 0.000 0.251 38 V C 2.771 178.866 176.094 0.001 0.000 1.064 38 V CA 2.698 64.997 62.300 -0.001 0.000 1.066 38 V CB -1.330 30.491 31.823 -0.003 0.000 0.667 38 V HN 1.347 nan 8.190 nan 0.000 0.461 39 R N 0.682 121.179 120.500 -0.005 0.000 2.148 39 R HA 0.008 4.347 4.340 -0.001 0.000 0.227 39 R C 1.672 177.967 176.300 -0.008 0.000 1.103 39 R CA 1.876 57.971 56.100 -0.009 0.000 0.983 39 R CB -2.039 28.248 30.300 -0.022 0.000 0.874 39 R HN 0.924 nan 8.270 nan 0.000 0.451 40 D N 0.177 120.573 120.400 -0.007 0.000 3.163 40 D HA 0.366 5.005 4.640 -0.001 0.000 0.284 40 D C 0.914 177.213 176.300 -0.002 0.000 1.368 40 D CA 0.321 54.317 54.000 -0.007 0.000 0.895 40 D CB -0.046 40.749 40.800 -0.009 0.000 1.061 40 D HN 0.581 nan 8.370 nan 0.000 0.496 41 S N -1.976 113.726 115.700 0.002 0.000 2.603 41 S HA 0.101 4.570 4.470 -0.001 0.000 0.232 41 S C 1.518 176.123 174.600 0.007 0.000 1.016 41 S CA -0.246 57.958 58.200 0.007 0.000 0.976 41 S CB 0.155 63.363 63.200 0.014 0.000 0.921 41 S HN 0.386 nan 8.310 nan 0.000 0.516 42 K N 1.654 122.056 120.400 0.003 0.000 2.147 42 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 42 K C 2.358 178.955 176.600 -0.004 0.000 1.049 42 K CA 1.498 57.785 56.287 0.000 0.000 0.936 42 K CB -0.339 32.159 32.500 -0.003 0.000 0.722 42 K HN 0.544 nan 8.250 nan 0.000 0.446 43 K N 1.246 121.643 120.400 -0.005 0.000 2.426 43 K HA 0.114 4.433 4.320 -0.001 0.000 0.193 43 K C 0.822 177.419 176.600 -0.005 0.000 1.028 43 K CA 0.398 56.681 56.287 -0.007 0.000 1.047 43 K CB -0.654 31.841 32.500 -0.008 0.000 0.821 43 K HN 0.068 nan 8.250 nan 0.000 0.513 44 L N 2.406 123.628 121.223 -0.001 0.000 2.483 44 L HA 0.127 4.466 4.340 -0.001 0.000 0.275 44 L C 1.268 178.137 176.870 -0.002 0.000 1.220 44 L CA -0.385 54.456 54.840 0.000 0.000 0.833 44 L CB 0.816 42.878 42.059 0.006 0.000 1.102 44 L HN 0.467 nan 8.230 nan 0.000 0.490 45 T N -1.445 113.107 114.554 -0.003 0.000 2.868 45 T HA 0.199 4.548 4.350 -0.001 0.000 0.292 45 T C -1.473 173.223 174.700 -0.007 0.000 1.028 45 T CA -1.629 60.467 62.100 -0.006 0.000 1.059 45 T CB 1.192 70.056 68.868 -0.006 0.000 0.991 45 T HN 0.479 nan 8.240 nan 0.000 0.531 46 P HA -0.133 nan 4.420 nan 0.000 0.216 46 P C 1.162 178.446 177.300 -0.027 0.000 1.150 46 P CA 1.329 64.416 63.100 -0.021 0.000 0.843 46 P CB 0.147 31.832 31.700 -0.026 0.000 0.787 47 K N -0.682 119.706 120.400 -0.021 0.000 2.097 47 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 47 K C 2.554 179.148 176.600 -0.009 0.000 1.050 47 K CA 0.696 56.971 56.287 -0.020 0.000 0.938 47 K CB -0.194 32.297 32.500 -0.015 0.000 0.718 47 K HN -0.075 nan 8.250 nan 0.000 0.442 48 R N 1.410 121.908 120.500 -0.003 0.000 2.090 48 R HA -0.056 4.284 4.340 -0.001 0.000 0.228 48 R C 2.117 178.427 176.300 0.016 0.000 1.110 48 R CA 1.248 57.352 56.100 0.006 0.000 0.973 48 R CB -0.142 30.161 30.300 0.005 0.000 0.869 48 R HN 0.120 nan 8.270 nan 0.000 0.440 49 R N 0.630 121.139 120.500 0.015 0.000 2.115 49 R HA -0.102 4.237 4.340 -0.001 0.000 0.230 49 R C 2.015 178.351 176.300 0.060 0.000 1.111 49 R CA 1.608 57.730 56.100 0.036 0.000 0.976 49 R CB -0.115 30.202 30.300 0.029 0.000 0.870 49 R HN 0.257 nan 8.270 nan 0.000 0.445 50 E N 0.523 120.729 120.200 0.010 0.000 2.110 50 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 50 E C 1.464 178.110 176.600 0.076 0.000 0.988 50 E CA 1.256 57.644 56.400 -0.019 0.000 0.804 50 E CB 0.185 29.834 29.700 -0.086 0.000 0.745 50 E HN 0.301 nan 8.360 nan 0.000 0.458 51 K N 0.428 120.860 120.400 0.053 0.000 2.057 51 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 51 K C 2.332 178.978 176.600 0.077 0.000 1.050 51 K CA 0.886 57.207 56.287 0.058 0.000 0.935 51 K CB -0.175 32.344 32.500 0.031 0.000 0.715 51 K HN 0.237 nan 8.250 nan 0.000 0.439 52 L N 0.551 121.819 121.223 0.075 0.000 2.017 52 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 52 L C 2.340 179.259 176.870 0.082 0.000 1.073 52 L CA 1.253 56.129 54.840 0.060 0.000 0.745 52 L CB -0.298 41.791 42.059 0.050 0.000 0.894 52 L HN 0.116 nan 8.230 nan 0.000 0.432 53 F N 1.305 121.228 119.950 -0.046 0.000 2.043 53 F HA -0.377 4.148 4.527 -0.003 0.000 0.297 53 F C 2.371 178.123 175.800 -0.081 0.000 1.118 53 F CA 2.320 60.277 58.000 -0.071 0.000 1.202 53 F CB -0.376 38.584 39.000 -0.065 0.000 0.965 53 F HN 0.221 nan 8.300 nan 0.000 0.482 54 N N 0.487 119.346 118.700 0.265 0.000 2.166 54 N HA -0.172 4.567 4.740 -0.001 0.000 0.186 54 N C 1.767 177.269 175.510 -0.013 0.000 1.019 54 N CA 1.472 54.595 53.050 0.122 0.000 0.856 54 N CB -0.502 38.076 38.487 0.150 0.000 0.993 54 N HN 0.517 nan 8.380 nan 0.000 0.426 55 E N 0.867 121.063 120.200 -0.007 0.000 2.072 55 E HA -0.050 4.299 4.350 -0.001 0.000 0.191 55 E C 2.182 178.738 176.600 -0.073 0.000 0.985 55 E CA 0.427 56.811 56.400 -0.027 0.000 0.801 55 E CB -0.099 29.595 29.700 -0.010 0.000 0.750 55 E HN 0.409 nan 8.360 nan 0.000 0.452 56 I N 1.247 121.744 120.570 -0.121 0.000 2.226 56 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 56 I C 2.479 178.469 176.117 -0.210 0.000 1.100 56 I CA 0.915 62.116 61.300 -0.166 0.000 1.374 56 I CB -0.321 37.544 38.000 -0.224 0.000 1.057 56 I HN 0.082 nan 8.210 nan 0.000 0.413 57 L N 0.482 121.518 121.223 -0.312 0.000 2.189 57 L HA -0.181 4.158 4.340 -0.001 0.000 0.214 57 L C 2.511 179.322 176.870 -0.098 0.000 1.097 57 L CA 1.460 56.129 54.840 -0.285 0.000 0.764 57 L CB -1.148 40.715 42.059 -0.326 0.000 0.900 57 L HN 0.365 nan 8.230 nan 0.000 0.436 58 G N -0.472 108.284 108.800 -0.073 0.000 2.598 58 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.215 58 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.215 58 G C 1.397 176.284 174.900 -0.021 0.000 1.131 58 G CA 0.923 46.006 45.100 -0.028 0.000 0.785 58 G HN 0.400 nan 8.290 nan 0.000 0.539 59 V N -2.348 117.545 119.914 -0.034 0.000 3.605 59 V HA 0.477 4.596 4.120 -0.001 0.000 0.284 59 V C 0.777 176.863 176.094 -0.013 0.000 1.386 59 V CA -0.406 61.882 62.300 -0.021 0.000 1.053 59 V CB -0.260 31.548 31.823 -0.025 0.000 0.857 59 V HN 0.078 nan 8.190 nan 0.000 0.436 60 L N 1.180 122.395 121.223 -0.013 0.000 2.371 60 L HA 0.413 4.753 4.340 -0.001 0.000 0.272 60 L C 1.095 177.986 176.870 0.036 0.000 1.124 60 L CA -0.215 54.634 54.840 0.015 0.000 0.816 60 L CB 0.735 42.812 42.059 0.031 0.000 1.129 60 L HN 0.088 nan 8.230 nan 0.000 0.448 61 D N 0.182 120.599 120.400 0.028 0.000 2.249 61 D HA 0.004 4.643 4.640 -0.001 0.000 0.205 61 D C 0.051 176.357 176.300 0.009 0.000 0.962 61 D CA 1.070 55.077 54.000 0.012 0.000 0.860 61 D CB 0.283 41.082 40.800 -0.001 0.000 0.955 61 D HN 0.526 nan 8.370 nan 0.000 0.505 62 D N -2.025 118.395 120.400 0.034 0.000 2.694 62 D HA 0.254 4.894 4.640 -0.001 0.000 0.260 62 D C -1.730 174.625 176.300 0.093 0.000 1.250 62 D CA -0.768 53.227 54.000 -0.008 0.000 0.763 62 D CB 0.808 41.569 40.800 -0.064 0.000 1.311 62 D HN -0.058 nan 8.370 nan 0.000 0.420 63 Y N -1.210 119.055 120.300 -0.058 0.000 2.620 63 Y HA 0.679 5.229 4.550 -0.000 0.000 0.331 63 Y C -2.202 173.669 175.900 -0.047 0.000 1.173 63 Y CA -1.008 57.057 58.100 -0.059 0.000 1.076 63 Y CB 0.776 39.187 38.460 -0.081 0.000 1.336 63 Y HN 0.216 nan 8.280 nan 0.000 0.459 64 V N 4.010 123.997 119.914 0.123 0.000 2.686 64 V HA 0.556 4.676 4.120 -0.001 0.000 0.306 64 V C -0.772 175.398 176.094 0.126 0.000 1.065 64 V CA -0.774 61.554 62.300 0.046 0.000 0.894 64 V CB 1.967 33.780 31.823 -0.017 0.000 1.004 64 V HN 0.743 nan 8.190 nan 0.000 0.424 65 I N 5.630 126.281 120.570 0.135 0.000 2.439 65 I HA 0.465 4.635 4.170 -0.001 0.000 0.285 65 I C -0.880 175.275 176.117 0.064 0.000 1.021 65 I CA -0.423 60.946 61.300 0.116 0.000 1.091 65 I CB 1.774 39.886 38.000 0.186 0.000 1.242 65 I HN 0.303 nan 8.210 nan 0.000 0.439 66 L N 6.299 127.538 121.223 0.027 0.000 2.280 66 L HA 0.430 4.769 4.340 -0.001 0.000 0.287 66 L C 0.068 176.956 176.870 0.029 0.000 1.023 66 L CA -0.382 54.469 54.840 0.018 0.000 0.819 66 L CB 1.487 43.541 42.059 -0.010 0.000 1.212 66 L HN 0.619 nan 8.230 nan 0.000 0.420 67 E N 5.022 125.246 120.200 0.039 0.000 2.014 67 E HA 0.337 4.687 4.350 -0.001 0.000 0.275 67 E C -1.077 175.554 176.600 0.052 0.000 0.997 67 E CA -0.571 55.854 56.400 0.042 0.000 0.804 67 E CB 0.733 30.453 29.700 0.035 0.000 1.090 67 E HN 0.519 nan 8.360 nan 0.000 0.401 68 L N 7.930 129.199 121.223 0.076 0.000 2.259 68 L HA 0.397 4.736 4.340 -0.001 0.000 0.288 68 L C -1.921 175.000 176.870 0.085 0.000 1.051 68 L CA -2.038 52.877 54.840 0.126 0.000 0.824 68 L CB 0.578 42.787 42.059 0.250 0.000 1.206 68 L HN 0.417 nan 8.230 nan 0.000 0.429 69 P HA 0.128 nan 4.420 nan 0.000 0.272 69 P C -2.147 175.130 177.300 -0.038 0.000 1.240 69 P CA -1.505 61.592 63.100 -0.005 0.000 0.791 69 P CB 0.411 32.111 31.700 -0.001 0.000 0.978 70 P HA -0.198 nan 4.420 nan 0.000 0.220 70 P C 0.883 178.115 177.300 -0.114 0.000 1.144 70 P CA 1.424 64.430 63.100 -0.157 0.000 0.800 70 P CB 0.028 31.609 31.700 -0.199 0.000 0.772 71 D N -0.508 119.854 120.400 -0.064 0.000 2.123 71 D HA -0.078 4.562 4.640 -0.001 0.000 0.200 71 D C 2.134 178.414 176.300 -0.033 0.000 0.976 71 D CA 0.774 54.750 54.000 -0.040 0.000 0.831 71 D CB -0.668 40.123 40.800 -0.014 0.000 0.974 71 D HN -0.029 nan 8.370 nan 0.000 0.469 72 V N 1.111 121.020 119.914 -0.008 0.000 2.358 72 V HA -0.187 3.932 4.120 -0.001 0.000 0.246 72 V C 2.482 178.532 176.094 -0.073 0.000 1.047 72 V CA 1.027 63.346 62.300 0.032 0.000 1.035 72 V CB -0.311 31.588 31.823 0.127 0.000 0.658 72 V HN 0.188 nan 8.190 nan 0.000 0.452 73 I N 0.907 121.379 120.570 -0.164 0.000 2.179 73 I HA -0.171 3.998 4.170 -0.001 0.000 0.242 73 I C 2.565 178.464 176.117 -0.363 0.000 1.088 73 I CA 1.818 62.827 61.300 -0.485 0.000 1.357 73 I CB -0.940 36.875 38.000 -0.308 0.000 1.051 73 I HN 0.412 nan 8.210 nan 0.000 0.409 74 G N -0.422 108.267 108.800 -0.184 0.000 2.471 74 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.219 74 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.219 74 G C 1.551 176.402 174.900 -0.080 0.000 1.125 74 G CA 0.656 45.694 45.100 -0.104 0.000 0.775 74 G HN 0.373 nan 8.290 nan 0.000 0.548 75 S N -0.072 115.581 115.700 -0.080 0.000 2.577 75 S HA 0.140 4.609 4.470 -0.001 0.000 0.219 75 S C 1.129 175.709 174.600 -0.033 0.000 0.962 75 S CA -0.670 57.508 58.200 -0.036 0.000 0.921 75 S CB 0.069 63.265 63.200 -0.007 0.000 0.789 75 S HN 0.694 nan 8.310 nan 0.000 0.497 76 R N 1.807 122.247 120.500 -0.101 0.000 2.758 76 R HA 0.035 4.374 4.340 -0.001 0.000 0.263 76 R C 0.097 176.401 176.300 0.007 0.000 1.010 76 R CA 0.514 56.577 56.100 -0.061 0.000 1.114 76 R CB 0.274 30.420 30.300 -0.257 0.000 0.985 76 R HN 0.185 nan 8.270 nan 0.000 0.439 77 E N 1.158 121.397 120.200 0.064 0.000 2.340 77 E HA 0.093 4.442 4.350 -0.001 0.000 0.194 77 E C 0.693 177.326 176.600 0.055 0.000 0.996 77 E CA 0.624 57.056 56.400 0.054 0.000 0.869 77 E CB 0.615 30.352 29.700 0.062 0.000 0.835 77 E HN 0.805 nan 8.360 nan 0.000 0.493 78 G N 0.531 109.380 108.800 0.082 0.000 3.075 78 G HA2 0.316 4.275 3.960 -0.001 0.000 0.253 78 G HA3 0.316 4.275 3.960 -0.001 0.000 0.253 78 G C -0.057 174.886 174.900 0.070 0.000 1.353 78 G CA -0.316 44.831 45.100 0.078 0.000 1.051 78 G HN 0.094 nan 8.290 nan 0.000 0.553 79 T N -1.706 112.891 114.554 0.072 0.000 2.766 79 T HA 0.174 4.523 4.350 -0.001 0.000 0.295 79 T C 1.487 176.254 174.700 0.112 0.000 1.024 79 T CA -0.272 61.864 62.100 0.059 0.000 1.018 79 T CB 0.911 69.807 68.868 0.047 0.000 1.002 79 T HN 0.290 nan 8.240 nan 0.000 0.532 80 L N 1.070 122.350 121.223 0.095 0.000 2.083 80 L HA -0.022 4.318 4.340 -0.001 0.000 0.209 80 L C 2.393 179.404 176.870 0.235 0.000 1.083 80 L CA 1.627 56.574 54.840 0.178 0.000 0.752 80 L CB -1.023 41.115 42.059 0.130 0.000 0.899 80 L HN 0.633 nan 8.230 nan 0.000 0.433 81 N N -0.109 118.679 118.700 0.146 0.000 2.084 81 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 81 N C 1.714 177.316 175.510 0.153 0.000 1.030 81 N CA 1.683 54.813 53.050 0.134 0.000 0.849 81 N CB -0.187 38.354 38.487 0.089 0.000 1.012 81 N HN 0.515 nan 8.380 nan 0.000 0.423 82 E N -0.163 120.121 120.200 0.141 0.000 2.110 82 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 82 E C 1.655 178.360 176.600 0.175 0.000 0.988 82 E CA 0.555 57.028 56.400 0.123 0.000 0.804 82 E CB -0.207 29.556 29.700 0.104 0.000 0.745 82 E HN 0.270 nan 8.360 nan 0.000 0.458 83 F N 2.239 122.236 119.950 0.077 0.000 2.134 83 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 83 F C 1.937 177.821 175.800 0.139 0.000 1.097 83 F CA 1.593 59.652 58.000 0.098 0.000 1.264 83 F CB -0.024 39.039 39.000 0.104 0.000 1.001 83 F HN -0.082 nan 8.300 nan 0.000 0.479 84 E N -0.280 120.025 120.200 0.175 0.000 2.051 84 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 84 E C 2.347 179.014 176.600 0.112 0.000 0.991 84 E CA 1.658 58.147 56.400 0.148 0.000 0.799 84 E CB -0.488 29.329 29.700 0.194 0.000 0.748 84 E HN 0.273 nan 8.360 nan 0.000 0.449 85 V N 1.616 121.551 119.914 0.036 0.000 2.255 85 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 85 V C 2.418 178.487 176.094 -0.040 0.000 1.051 85 V CA 2.177 64.412 62.300 -0.108 0.000 1.018 85 V CB -0.541 31.200 31.823 -0.136 0.000 0.641 85 V HN 0.331 nan 8.190 nan 0.000 0.445 86 E N 0.157 120.343 120.200 -0.023 0.000 2.070 86 E HA -0.271 4.078 4.350 -0.001 0.000 0.197 86 E C 2.017 178.597 176.600 -0.034 0.000 1.004 86 E CA 1.704 58.087 56.400 -0.029 0.000 0.805 86 E CB -0.133 29.557 29.700 -0.016 0.000 0.744 86 E HN 0.633 nan 8.360 nan 0.000 0.451 87 N N -0.568 118.082 118.700 -0.083 0.000 2.354 87 N HA -0.079 4.661 4.740 -0.001 0.000 0.179 87 N C 1.609 177.168 175.510 0.081 0.000 1.021 87 N CA 0.498 53.502 53.050 -0.078 0.000 0.887 87 N CB -0.138 38.173 38.487 -0.293 0.000 0.974 87 N HN 0.139 nan 8.380 nan 0.000 0.437 88 F N 2.076 121.992 119.950 -0.057 0.000 2.102 88 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 88 F C 2.510 178.298 175.800 -0.019 0.000 1.105 88 F CA 0.809 58.810 58.000 0.002 0.000 1.239 88 F CB -0.782 38.245 39.000 0.045 0.000 0.991 88 F HN -0.013 nan 8.300 nan 0.000 0.474 89 A N -0.082 122.828 122.820 0.149 0.000 1.883 89 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 89 A C 2.272 179.893 177.584 0.062 0.000 1.186 89 A CA 1.859 53.932 52.037 0.061 0.000 0.624 89 A CB -0.679 18.320 19.000 -0.003 0.000 0.822 89 A HN 0.342 nan 8.150 nan 0.000 0.444 90 K N -0.405 120.017 120.400 0.037 0.000 2.063 90 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 90 K C 2.327 178.940 176.600 0.022 0.000 1.048 90 K CA 1.152 57.452 56.287 0.023 0.000 0.928 90 K CB -0.342 32.156 32.500 -0.003 0.000 0.713 90 K HN 0.464 nan 8.250 nan 0.000 0.442 91 A N 1.463 124.289 122.820 0.010 0.000 1.877 91 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 91 A C 2.154 179.751 177.584 0.022 0.000 1.186 91 A CA 1.245 53.278 52.037 -0.008 0.000 0.620 91 A CB -0.632 18.333 19.000 -0.059 0.000 0.822 91 A HN 0.145 nan 8.150 nan 0.000 0.443 92 L N -0.253 121.014 121.223 0.073 0.000 2.046 92 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 92 L C 2.090 179.066 176.870 0.176 0.000 1.077 92 L CA 1.168 56.099 54.840 0.153 0.000 0.747 92 L CB -0.595 41.615 42.059 0.252 0.000 0.896 92 L HN 0.332 nan 8.230 nan 0.000 0.432 93 N N -0.665 118.152 118.700 0.195 0.000 2.381 93 N HA -0.108 4.631 4.740 -0.001 0.000 0.182 93 N C 1.872 177.394 175.510 0.021 0.000 1.025 93 N CA 0.984 54.135 53.050 0.169 0.000 0.888 93 N CB -0.058 38.517 38.487 0.146 0.000 0.965 93 N HN 0.168 nan 8.380 nan 0.000 0.438 94 S N 0.323 116.022 115.700 -0.002 0.000 2.496 94 S HA 0.163 4.632 4.470 -0.001 0.000 0.224 94 S C 0.822 175.373 174.600 -0.081 0.000 0.996 94 S CA -0.181 57.996 58.200 -0.038 0.000 0.927 94 S CB 0.180 63.363 63.200 -0.029 0.000 0.774 94 S HN 0.230 nan 8.310 nan 0.000 0.524 95 L N 2.339 123.500 121.223 -0.104 0.000 2.514 95 L HA 0.029 4.368 4.340 -0.001 0.000 0.280 95 L C 1.707 178.474 176.870 -0.172 0.000 1.223 95 L CA 0.191 54.945 54.840 -0.142 0.000 0.864 95 L CB 0.371 42.333 42.059 -0.162 0.000 1.118 95 L HN 0.124 nan 8.230 nan 0.000 0.494 96 K N 2.232 122.544 120.400 -0.148 0.000 2.137 96 K HA 0.036 4.355 4.320 -0.001 0.000 0.202 96 K C 0.089 176.603 176.600 -0.144 0.000 1.052 96 K CA 0.632 56.839 56.287 -0.134 0.000 0.961 96 K CB 0.421 32.853 32.500 -0.113 0.000 0.741 96 K HN 0.435 nan 8.250 nan 0.000 0.452 97 V N 4.428 124.258 119.914 -0.141 0.000 2.333 97 V HA 0.169 4.288 4.120 -0.001 0.000 0.274 97 V C -0.601 175.382 176.094 -0.185 0.000 1.028 97 V CA -0.890 61.333 62.300 -0.130 0.000 0.851 97 V CB 1.160 32.934 31.823 -0.082 0.000 1.000 97 V HN 0.119 nan 8.190 nan 0.000 0.456 98 K N 6.848 127.098 120.400 -0.250 0.000 2.322 98 K HA 0.356 4.675 4.320 -0.001 0.000 0.283 98 K C -2.314 174.189 176.600 -0.162 0.000 1.042 98 K CA -2.068 53.978 56.287 -0.402 0.000 0.958 98 K CB 0.729 32.901 32.500 -0.548 0.000 0.984 98 K HN 0.379 nan 8.250 nan 0.000 0.473 99 P HA 0.186 nan 4.420 nan 0.000 0.278 99 P C -0.317 177.063 177.300 0.134 0.000 1.238 99 P CA -0.298 62.840 63.100 0.063 0.000 0.794 99 P CB 1.135 32.895 31.700 0.099 0.000 0.955 100 D N 0.351 120.798 120.400 0.079 0.000 2.213 100 D HA 0.043 4.682 4.640 -0.001 0.000 0.205 100 D C 0.343 176.661 176.300 0.030 0.000 0.961 100 D CA 1.193 55.232 54.000 0.066 0.000 0.853 100 D CB 0.476 41.300 40.800 0.040 0.000 0.967 100 D HN 0.131 nan 8.370 nan 0.000 0.496 101 V N 1.577 121.497 119.914 0.010 0.000 2.638 101 V HA 0.381 4.501 4.120 -0.001 0.000 0.306 101 V C -0.318 175.697 176.094 -0.133 0.000 1.052 101 V CA -0.712 61.527 62.300 -0.101 0.000 0.885 101 V CB 2.664 34.424 31.823 -0.104 0.000 0.999 101 V HN -0.106 nan 8.190 nan 0.000 0.424 102 I N 4.315 124.727 120.570 -0.263 0.000 2.406 102 I HA 0.478 4.647 4.170 -0.001 0.000 0.290 102 I C -1.330 174.528 176.117 -0.431 0.000 0.999 102 I CA -0.561 60.623 61.300 -0.192 0.000 1.124 102 I CB 1.684 39.645 38.000 -0.065 0.000 1.289 102 I HN 0.507 nan 8.210 nan 0.000 0.441 103 Y N 4.976 125.213 120.300 -0.105 0.000 2.334 103 Y HA 0.705 5.255 4.550 -0.000 0.000 0.336 103 Y C 0.303 176.198 175.900 -0.007 0.000 0.960 103 Y CA -0.622 57.351 58.100 -0.211 0.000 1.164 103 Y CB 1.770 39.934 38.460 -0.492 0.000 1.155 103 Y HN 0.584 nan 8.280 nan 0.000 0.478 104 A N 2.469 125.399 122.820 0.183 0.000 2.374 104 A HA 0.472 4.792 4.320 -0.001 0.000 0.317 104 A C -1.283 176.494 177.584 0.321 0.000 1.094 104 A CA -0.904 51.338 52.037 0.342 0.000 0.765 104 A CB 0.984 20.284 19.000 0.499 0.000 1.268 104 A HN 0.740 nan 8.150 nan 0.000 0.438 105 D N 1.679 122.282 120.400 0.339 0.000 2.383 105 D HA 0.432 5.072 4.640 -0.001 0.000 0.252 105 D C 0.531 176.791 176.300 -0.066 0.000 1.166 105 D CA 0.395 54.511 54.000 0.193 0.000 0.879 105 D CB 0.844 41.773 40.800 0.215 0.000 1.164 105 D HN 0.709 nan 8.370 nan 0.000 0.462 106 A N 3.836 126.559 122.820 -0.163 0.000 2.475 106 A HA 0.450 4.769 4.320 -0.001 0.000 0.293 106 A C 1.291 178.552 177.584 -0.538 0.000 1.252 106 A CA 0.190 51.908 52.037 -0.531 0.000 0.920 106 A CB 0.070 18.852 19.000 -0.364 0.000 1.125 106 A HN 0.755 nan 8.150 nan 0.000 0.528 107 A N 2.241 124.383 122.820 -1.130 0.000 1.898 107 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 107 A C 1.209 178.615 177.584 -0.297 0.000 1.181 107 A CA 1.196 52.890 52.037 -0.572 0.000 0.620 107 A CB -0.227 18.423 19.000 -0.583 0.000 0.819 107 A HN 0.739 nan 8.150 nan 0.000 0.442 108 D N -0.080 120.121 120.400 -0.332 0.000 2.350 108 D HA 0.209 4.848 4.640 -0.001 0.000 0.249 108 D C 1.230 177.594 176.300 0.106 0.000 1.119 108 D CA 0.004 53.988 54.000 -0.026 0.000 0.886 108 D CB 1.435 42.298 40.800 0.106 0.000 1.195 108 D HN 0.007 nan 8.370 nan 0.000 0.437 109 V N 2.797 122.776 119.914 0.108 0.000 2.660 109 V HA -0.181 3.938 4.120 -0.001 0.000 0.257 109 V C 1.150 177.381 176.094 0.229 0.000 1.088 109 V CA 1.375 63.769 62.300 0.157 0.000 1.106 109 V CB -0.473 31.380 31.823 0.050 0.000 0.686 109 V HN 0.571 nan 8.190 nan 0.000 0.481 110 D N -0.263 120.211 120.400 0.124 0.000 2.454 110 D HA 0.155 4.795 4.640 -0.001 0.000 0.225 110 D C 0.990 177.303 176.300 0.021 0.000 1.081 110 D CA -0.207 53.835 54.000 0.069 0.000 0.864 110 D CB 1.406 42.240 40.800 0.056 0.000 1.040 110 D HN 0.373 nan 8.370 nan 0.000 0.517 111 E N 2.306 122.450 120.200 -0.093 0.000 2.058 111 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 111 E C 1.418 178.025 176.600 0.011 0.000 0.997 111 E CA 0.910 57.237 56.400 -0.122 0.000 0.801 111 E CB 0.279 29.844 29.700 -0.224 0.000 0.746 111 E HN 0.620 nan 8.360 nan 0.000 0.450 112 E N 1.319 121.520 120.200 0.001 0.000 2.085 112 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 112 E C 2.277 178.886 176.600 0.015 0.000 0.994 112 E CA 0.936 57.340 56.400 0.006 0.000 0.801 112 E CB 0.009 29.709 29.700 0.000 0.000 0.743 112 E HN 0.069 nan 8.360 nan 0.000 0.453 113 R N -0.483 120.037 120.500 0.033 0.000 2.081 113 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 113 R C 2.310 178.637 176.300 0.044 0.000 1.131 113 R CA 1.570 57.689 56.100 0.032 0.000 0.960 113 R CB -0.447 29.882 30.300 0.047 0.000 0.856 113 R HN 0.240 nan 8.270 nan 0.000 0.436 114 F N 1.077 120.982 119.950 -0.075 0.000 2.102 114 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 114 F C 2.202 177.939 175.800 -0.104 0.000 1.105 114 F CA 1.572 59.510 58.000 -0.103 0.000 1.239 114 F CB -0.558 38.368 39.000 -0.123 0.000 0.991 114 F HN 0.131 nan 8.300 nan 0.000 0.474 115 A N 0.450 123.262 122.820 -0.013 0.000 1.908 115 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 115 A C 2.425 179.909 177.584 -0.167 0.000 1.181 115 A CA 1.820 53.792 52.037 -0.107 0.000 0.627 115 A CB -0.896 18.082 19.000 -0.037 0.000 0.818 115 A HN 0.455 nan 8.150 nan 0.000 0.445 116 R N -0.134 120.294 120.500 -0.120 0.000 2.070 116 R HA -0.171 4.169 4.340 -0.001 0.000 0.233 116 R C 2.084 178.292 176.300 -0.153 0.000 1.137 116 R CA 1.905 57.936 56.100 -0.115 0.000 0.945 116 R CB -0.342 29.915 30.300 -0.073 0.000 0.845 116 R HN 0.694 nan 8.270 nan 0.000 0.430 117 E N 0.371 120.465 120.200 -0.176 0.000 2.110 117 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 117 E C 1.979 178.421 176.600 -0.264 0.000 0.988 117 E CA 1.066 57.350 56.400 -0.193 0.000 0.804 117 E CB -0.140 29.457 29.700 -0.173 0.000 0.745 117 E HN 0.204 nan 8.360 nan 0.000 0.458 118 L N 0.833 121.813 121.223 -0.406 0.000 2.027 118 L HA -0.025 4.314 4.340 -0.001 0.000 0.206 118 L C 2.239 178.951 176.870 -0.262 0.000 1.074 118 L CA 2.249 56.847 54.840 -0.402 0.000 0.745 118 L CB -0.995 40.725 42.059 -0.566 0.000 0.898 118 L HN 0.085 nan 8.230 nan 0.000 0.433 119 G N -1.074 107.578 108.800 -0.247 0.000 2.442 119 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.219 119 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.219 119 G C 1.390 176.170 174.900 -0.199 0.000 1.141 119 G CA 0.786 45.749 45.100 -0.228 0.000 0.763 119 G HN 0.578 nan 8.290 nan 0.000 0.554 120 E N -0.079 120.023 120.200 -0.163 0.000 2.338 120 E HA -0.030 4.320 4.350 -0.001 0.000 0.197 120 E C 2.379 178.910 176.600 -0.115 0.000 1.007 120 E CA 0.289 56.613 56.400 -0.126 0.000 0.849 120 E CB -0.013 29.625 29.700 -0.103 0.000 0.774 120 E HN 0.361 nan 8.360 nan 0.000 0.506 121 R N 0.149 120.570 120.500 -0.131 0.000 2.334 121 R HA 0.188 4.527 4.340 -0.001 0.000 0.216 121 R C 0.309 176.552 176.300 -0.096 0.000 0.905 121 R CA -0.130 55.911 56.100 -0.098 0.000 1.064 121 R CB 0.350 30.596 30.300 -0.091 0.000 1.046 121 R HN 0.051 nan 8.270 nan 0.000 0.508 122 L N 1.768 122.893 121.223 -0.164 0.000 2.395 122 L HA 0.154 4.493 4.340 -0.001 0.000 0.269 122 L C 0.908 177.689 176.870 -0.149 0.000 1.133 122 L CA -0.113 54.596 54.840 -0.218 0.000 0.812 122 L CB 0.891 42.617 42.059 -0.556 0.000 1.125 122 L HN 0.288 nan 8.230 nan 0.000 0.452 123 N N 1.719 120.425 118.700 0.010 0.000 2.321 123 N HA 0.185 4.925 4.740 -0.001 0.000 0.242 123 N C -0.648 174.974 175.510 0.188 0.000 1.141 123 N CA -0.306 52.791 53.050 0.078 0.000 0.864 123 N CB 0.361 38.908 38.487 0.101 0.000 1.100 123 N HN 0.456 nan 8.380 nan 0.000 0.510 124 F N -1.642 118.290 119.950 -0.030 0.000 2.686 124 F HA 0.550 5.076 4.527 -0.001 0.000 0.311 124 F C -1.095 174.685 175.800 -0.033 0.000 1.128 124 F CA -1.410 56.573 58.000 -0.029 0.000 0.946 124 F CB 1.010 39.994 39.000 -0.027 0.000 1.336 124 F HN -0.304 nan 8.300 nan 0.000 0.457 125 E N 1.653 121.891 120.200 0.065 0.000 2.229 125 E HA 0.649 4.998 4.350 -0.001 0.000 0.283 125 E C -0.560 176.033 176.600 -0.012 0.000 1.030 125 E CA -0.236 56.136 56.400 -0.047 0.000 0.836 125 E CB 1.364 31.067 29.700 0.005 0.000 1.068 125 E HN 0.990 nan 8.360 nan 0.000 0.401 126 A N 2.668 125.404 122.820 -0.140 0.000 2.597 126 A HA 0.398 4.717 4.320 -0.001 0.000 0.292 126 A C -1.046 176.458 177.584 -0.134 0.000 1.057 126 A CA -0.820 51.167 52.037 -0.082 0.000 0.674 126 A CB 1.310 20.293 19.000 -0.029 0.000 1.278 126 A HN 0.442 nan 8.150 nan 0.000 0.416 127 E N 0.520 120.651 120.200 -0.116 0.000 2.200 127 E HA 0.537 4.886 4.350 -0.001 0.000 0.283 127 E C -1.203 175.272 176.600 -0.209 0.000 1.015 127 E CA -0.119 56.192 56.400 -0.148 0.000 0.819 127 E CB 1.265 30.884 29.700 -0.134 0.000 1.081 127 E HN 0.515 nan 8.360 nan 0.000 0.397 128 V N 5.661 125.454 119.914 -0.201 0.000 2.347 128 V HA 0.337 4.456 4.120 -0.001 0.000 0.280 128 V C -0.594 175.373 176.094 -0.212 0.000 1.021 128 V CA -0.869 61.303 62.300 -0.212 0.000 0.847 128 V CB 1.556 33.276 31.823 -0.173 0.000 0.990 128 V HN 0.573 nan 8.190 nan 0.000 0.444 129 V N 4.621 124.351 119.914 -0.307 0.000 2.357 129 V HA 0.777 4.896 4.120 -0.001 0.000 0.284 129 V C 0.341 176.390 176.094 -0.075 0.000 1.018 129 V CA -0.435 61.723 62.300 -0.236 0.000 0.841 129 V CB 1.466 33.021 31.823 -0.446 0.000 0.991 129 V HN 0.943 nan 8.190 nan 0.000 0.437 130 A N 5.672 128.514 122.820 0.037 0.000 2.331 130 A HA 0.892 5.211 4.320 -0.001 0.000 0.320 130 A C -0.395 177.241 177.584 0.085 0.000 1.138 130 A CA -0.676 51.440 52.037 0.132 0.000 0.790 130 A CB 1.180 20.340 19.000 0.267 0.000 1.206 130 A HN 0.741 nan 8.150 nan 0.000 0.470 131 K N 1.240 121.706 120.400 0.111 0.000 2.508 131 K HA 0.364 4.683 4.320 -0.001 0.000 0.260 131 K C -1.219 175.402 176.600 0.034 0.000 0.949 131 K CA -0.944 55.379 56.287 0.059 0.000 0.834 131 K CB 1.482 34.132 32.500 0.251 0.000 1.365 131 K HN 0.858 nan 8.250 nan 0.000 0.437 132 H N 2.181 121.284 119.070 0.055 0.000 2.790 132 H HA -0.015 4.540 4.556 -0.002 0.000 0.358 132 H C 0.225 175.576 175.328 0.038 0.000 1.103 132 H CA 0.542 56.600 56.048 0.016 0.000 1.426 132 H CB 0.745 30.507 29.762 -0.000 0.000 1.424 132 H HN 0.580 nan 8.280 nan 0.000 0.599 133 K N -0.518 119.980 120.400 0.164 0.000 3.071 133 K HA -0.249 4.070 4.320 -0.001 0.000 0.262 133 K C 0.577 177.238 176.600 0.102 0.000 0.977 133 K CA 0.901 57.247 56.287 0.099 0.000 0.721 133 K CB -1.856 30.679 32.500 0.058 0.000 1.293 133 K HN 0.556 nan 8.250 nan 0.000 0.475 134 A N 1.550 124.469 122.820 0.166 0.000 2.024 134 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 134 A C 1.992 179.699 177.584 0.205 0.000 1.164 134 A CA 1.620 53.814 52.037 0.261 0.000 0.643 134 A CB -0.391 18.843 19.000 0.391 0.000 0.806 134 A HN 0.833 nan 8.150 nan 0.000 0.451 135 D N -0.193 120.292 120.400 0.142 0.000 2.310 135 D HA -0.140 4.499 4.640 -0.001 0.000 0.212 135 D C 0.462 176.787 176.300 0.041 0.000 0.965 135 D CA 1.202 55.262 54.000 0.100 0.000 0.879 135 D CB -0.428 40.423 40.800 0.086 0.000 0.921 135 D HN 0.394 nan 8.370 nan 0.000 0.510 136 D N -0.120 120.285 120.400 0.009 0.000 2.346 136 D HA 0.156 4.795 4.640 -0.001 0.000 0.206 136 D C 2.142 178.380 176.300 -0.103 0.000 1.001 136 D CA 0.044 54.024 54.000 -0.033 0.000 0.871 136 D CB 0.649 41.432 40.800 -0.029 0.000 0.943 136 D HN 0.375 nan 8.370 nan 0.000 0.518 137 I N -0.728 119.738 120.570 -0.173 0.000 2.499 137 I HA 0.003 4.172 4.170 -0.001 0.000 0.243 137 I C 0.204 175.981 176.117 -0.567 0.000 1.085 137 I CA 0.444 61.471 61.300 -0.455 0.000 1.422 137 I CB 0.110 37.662 38.000 -0.746 0.000 1.165 137 I HN -0.242 nan 8.210 nan 0.000 0.440 138 F N 1.460 121.378 119.950 -0.052 0.000 2.404 138 F HA 0.330 4.857 4.527 -0.001 0.000 0.354 138 F C -1.760 173.992 175.800 -0.081 0.000 1.122 138 F CA -2.144 55.782 58.000 -0.124 0.000 1.080 138 F CB 0.392 39.259 39.000 -0.222 0.000 1.131 138 F HN -0.255 nan 8.300 nan 0.000 0.471 139 P HA -0.208 nan 4.420 nan 0.000 0.217 139 P C 1.933 179.260 177.300 0.044 0.000 1.148 139 P CA 0.972 64.090 63.100 0.030 0.000 0.828 139 P CB 0.297 31.999 31.700 0.004 0.000 0.783 140 V N -0.595 119.349 119.914 0.051 0.000 2.515 140 V HA -0.170 3.949 4.120 -0.001 0.000 0.250 140 V C 2.049 178.191 176.094 0.079 0.000 1.058 140 V CA 1.750 64.079 62.300 0.048 0.000 1.064 140 V CB -0.697 31.151 31.823 0.040 0.000 0.675 140 V HN -0.078 nan 8.190 nan 0.000 0.461 141 V N -0.771 119.223 119.914 0.133 0.000 2.488 141 V HA -0.149 3.971 4.120 -0.001 0.000 0.246 141 V C 2.641 178.797 176.094 0.104 0.000 1.046 141 V CA 1.991 64.381 62.300 0.151 0.000 1.053 141 V CB -0.440 31.530 31.823 0.245 0.000 0.679 141 V HN 0.626 nan 8.190 nan 0.000 0.458 142 S N 0.295 116.048 115.700 0.088 0.000 2.370 142 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 142 S C 2.175 176.795 174.600 0.033 0.000 1.033 142 S CA 1.816 60.048 58.200 0.054 0.000 1.011 142 S CB -0.337 62.884 63.200 0.035 0.000 0.852 142 S HN 0.618 nan 8.310 nan 0.000 0.457 143 A N 1.400 124.231 122.820 0.019 0.000 1.883 143 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 143 A C 2.496 180.064 177.584 -0.027 0.000 1.186 143 A CA 2.031 54.058 52.037 -0.018 0.000 0.624 143 A CB -1.482 17.497 19.000 -0.034 0.000 0.822 143 A HN 0.782 nan 8.150 nan 0.000 0.444 144 A N -0.840 121.979 122.820 -0.002 0.000 1.883 144 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 144 A C 2.491 180.084 177.584 0.015 0.000 1.186 144 A CA 2.280 54.314 52.037 -0.005 0.000 0.624 144 A CB -1.095 17.913 19.000 0.013 0.000 0.822 144 A HN 0.601 nan 8.150 nan 0.000 0.444 145 S N -0.487 115.236 115.700 0.039 0.000 2.383 145 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 145 S C 1.876 176.512 174.600 0.059 0.000 1.030 145 S CA 1.599 59.832 58.200 0.055 0.000 1.002 145 S CB -0.545 62.693 63.200 0.064 0.000 0.829 145 S HN 0.490 nan 8.310 nan 0.000 0.467 146 I N 1.199 121.801 120.570 0.054 0.000 2.252 146 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 146 I C 2.143 178.358 176.117 0.163 0.000 1.102 146 I CA 0.926 62.277 61.300 0.085 0.000 1.385 146 I CB -0.287 37.751 38.000 0.064 0.000 1.064 146 I HN 0.320 nan 8.210 nan 0.000 0.414 147 L N 0.430 121.721 121.223 0.114 0.000 2.083 147 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 147 L C 2.846 179.846 176.870 0.217 0.000 1.083 147 L CA 1.523 56.494 54.840 0.219 0.000 0.752 147 L CB -0.934 41.097 42.059 -0.047 0.000 0.899 147 L HN 0.261 nan 8.230 nan 0.000 0.433 148 A N 0.284 123.169 122.820 0.109 0.000 1.897 148 A HA -0.217 4.102 4.320 -0.001 0.000 0.215 148 A C 2.326 179.956 177.584 0.077 0.000 1.181 148 A CA 1.733 53.819 52.037 0.081 0.000 0.620 148 A CB -0.335 18.695 19.000 0.051 0.000 0.821 148 A HN 0.204 nan 8.150 nan 0.000 0.443 149 K N 0.121 120.568 120.400 0.078 0.000 2.026 149 K HA -0.065 4.254 4.320 -0.001 0.000 0.208 149 K C 1.707 178.326 176.600 0.031 0.000 1.048 149 K CA 1.979 58.303 56.287 0.061 0.000 0.929 149 K CB -0.915 31.620 32.500 0.058 0.000 0.713 149 K HN 0.164 nan 8.250 nan 0.000 0.439 150 V N 0.738 120.668 119.914 0.027 0.000 2.343 150 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 150 V C 2.109 178.125 176.094 -0.130 0.000 1.051 150 V CA 2.396 64.642 62.300 -0.089 0.000 1.036 150 V CB -0.795 30.900 31.823 -0.215 0.000 0.654 150 V HN 0.468 nan 8.190 nan 0.000 0.451 151 T N -0.491 114.029 114.554 -0.058 0.000 2.746 151 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 151 T C 2.117 176.801 174.700 -0.025 0.000 1.039 151 T CA 1.395 63.471 62.100 -0.040 0.000 1.142 151 T CB -0.265 68.630 68.868 0.045 0.000 0.866 151 T HN 0.265 nan 8.240 nan 0.000 0.444 152 R N 1.092 121.592 120.500 0.000 0.000 2.075 152 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 152 R C 1.665 177.959 176.300 -0.010 0.000 1.126 152 R CA 1.440 57.543 56.100 0.005 0.000 0.963 152 R CB -0.508 29.813 30.300 0.036 0.000 0.858 152 R HN 0.328 nan 8.270 nan 0.000 0.435 153 D N 0.142 120.533 120.400 -0.015 0.000 2.144 153 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 153 D C 2.087 178.360 176.300 -0.044 0.000 0.978 153 D CA 0.937 54.924 54.000 -0.022 0.000 0.833 153 D CB -0.141 40.644 40.800 -0.025 0.000 0.961 153 D HN 0.213 nan 8.370 nan 0.000 0.470 154 R N 0.631 121.090 120.500 -0.067 0.000 2.081 154 R HA -0.059 4.280 4.340 -0.001 0.000 0.235 154 R C 2.275 178.545 176.300 -0.050 0.000 1.131 154 R CA 1.251 57.307 56.100 -0.074 0.000 0.960 154 R CB -0.223 30.013 30.300 -0.107 0.000 0.856 154 R HN 0.099 nan 8.270 nan 0.000 0.436 155 A N 0.544 123.338 122.820 -0.042 0.000 1.858 155 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 155 A C 2.323 179.883 177.584 -0.041 0.000 1.190 155 A CA 1.607 53.623 52.037 -0.035 0.000 0.617 155 A CB -0.642 18.339 19.000 -0.032 0.000 0.827 155 A HN 0.132 nan 8.150 nan 0.000 0.443 156 V N -0.058 119.827 119.914 -0.047 0.000 2.407 156 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 156 V C 2.546 178.609 176.094 -0.051 0.000 1.055 156 V CA 2.333 64.597 62.300 -0.060 0.000 1.049 156 V CB -0.791 31.000 31.823 -0.053 0.000 0.662 156 V HN 0.631 nan 8.190 nan 0.000 0.455 157 E N 1.096 121.272 120.200 -0.040 0.000 2.077 157 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 157 E C 2.341 178.926 176.600 -0.026 0.000 0.989 157 E CA 2.002 58.381 56.400 -0.035 0.000 0.800 157 E CB -0.370 29.308 29.700 -0.037 0.000 0.746 157 E HN 0.603 nan 8.360 nan 0.000 0.452 158 K N 0.479 120.866 120.400 -0.022 0.000 2.147 158 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 158 K C 2.206 178.814 176.600 0.013 0.000 1.049 158 K CA 1.448 57.730 56.287 -0.008 0.000 0.936 158 K CB -0.996 31.500 32.500 -0.008 0.000 0.722 158 K HN 0.223 nan 8.250 nan 0.000 0.446 159 L N 0.143 121.371 121.223 0.009 0.000 2.093 159 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 159 L C 2.715 179.627 176.870 0.071 0.000 1.085 159 L CA 1.393 56.265 54.840 0.054 0.000 0.755 159 L CB -0.189 41.846 42.059 -0.042 0.000 0.904 159 L HN 0.347 nan 8.230 nan 0.000 0.435 160 K N 0.264 120.659 120.400 -0.009 0.000 2.147 160 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 160 K C 1.828 178.432 176.600 0.006 0.000 1.049 160 K CA 1.287 57.559 56.287 -0.025 0.000 0.936 160 K CB -0.088 32.385 32.500 -0.045 0.000 0.722 160 K HN 0.427 nan 8.250 nan 0.000 0.446 161 E N 0.445 120.649 120.200 0.007 0.000 2.338 161 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 161 E C 1.773 178.368 176.600 -0.008 0.000 1.007 161 E CA 0.746 57.146 56.400 -0.001 0.000 0.849 161 E CB 0.141 29.838 29.700 -0.005 0.000 0.774 161 E HN 0.378 nan 8.360 nan 0.000 0.506 162 E N -0.474 119.730 120.200 0.006 0.000 2.290 162 E HA -0.027 4.323 4.350 -0.001 0.000 0.197 162 E C 0.748 177.222 176.600 -0.210 0.000 0.948 162 E CA 0.245 56.589 56.400 -0.094 0.000 0.895 162 E CB 0.370 30.019 29.700 -0.084 0.000 0.865 162 E HN 0.237 nan 8.360 nan 0.000 0.486 163 Y N -0.442 119.851 120.300 -0.012 0.000 2.445 163 Y HA 0.349 4.898 4.550 -0.001 0.000 0.247 163 Y C 0.889 176.786 175.900 -0.005 0.000 1.129 163 Y CA 0.308 58.425 58.100 0.028 0.000 1.251 163 Y CB 1.673 40.113 38.460 -0.033 0.000 1.176 163 Y HN 0.217 nan 8.280 nan 0.000 0.522 164 G N 0.877 109.720 108.800 0.072 0.000 2.545 164 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 164 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 164 G C -0.831 174.037 174.900 -0.052 0.000 1.314 164 G CA -0.656 44.465 45.100 0.034 0.000 0.906 164 G HN 0.095 nan 8.290 nan 0.000 0.563 165 E N 0.970 121.152 120.200 -0.029 0.000 2.159 165 E HA 0.424 4.774 4.350 -0.001 0.000 0.272 165 E C 1.535 178.030 176.600 -0.174 0.000 1.138 165 E CA 0.438 56.799 56.400 -0.064 0.000 0.915 165 E CB -0.219 29.484 29.700 0.006 0.000 1.028 165 E HN 0.921 nan 8.360 nan 0.000 0.423 166 I N 1.778 122.159 120.570 -0.315 0.000 4.018 166 I HA 0.494 4.663 4.170 -0.001 0.000 0.337 166 I C 0.984 177.000 176.117 -0.170 0.000 1.327 166 I CA -0.036 60.955 61.300 -0.515 0.000 1.100 166 I CB -0.186 37.333 38.000 -0.802 0.000 1.025 166 I HN 0.571 nan 8.210 nan 0.000 0.396 167 G N 2.525 111.279 108.800 -0.077 0.000 2.642 167 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.231 167 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.231 167 G C 0.586 175.487 174.900 0.001 0.000 1.338 167 G CA 0.345 45.442 45.100 -0.004 0.000 0.883 167 G HN 0.633 nan 8.290 nan 0.000 0.570 168 S N -0.881 114.858 115.700 0.066 0.000 2.461 168 S HA 0.368 4.837 4.470 -0.001 0.000 0.228 168 S C 2.357 177.031 174.600 0.123 0.000 1.005 168 S CA 1.656 59.932 58.200 0.127 0.000 0.942 168 S CB 0.239 63.567 63.200 0.213 0.000 0.776 168 S HN 2.895 nan 8.310 nan 0.000 0.514 169 G N -0.663 108.171 108.800 0.056 0.000 2.201 169 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.212 169 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.212 169 G C -0.197 174.608 174.900 -0.159 0.000 0.994 169 G CA -0.097 44.946 45.100 -0.095 0.000 0.644 169 G HN 0.503 nan 8.290 nan 0.000 0.508 170 Y N 1.278 121.577 120.300 -0.002 0.000 2.299 170 Y HA 0.421 4.970 4.550 -0.001 0.000 0.326 170 Y C -0.404 175.524 175.900 0.047 0.000 1.164 170 Y CA -1.536 56.584 58.100 0.034 0.000 1.234 170 Y CB 1.247 39.731 38.460 0.040 0.000 1.219 170 Y HN -0.046 nan 8.280 nan 0.000 0.497 171 P HA -0.209 nan 4.420 nan 0.000 0.218 171 P C 1.178 178.554 177.300 0.127 0.000 1.148 171 P CA 2.060 65.241 63.100 0.136 0.000 0.822 171 P CB 0.139 31.920 31.700 0.136 0.000 0.784 172 S N -1.495 114.294 115.700 0.149 0.000 2.474 172 S HA -0.101 4.368 4.470 -0.001 0.000 0.235 172 S C 0.972 175.624 174.600 0.087 0.000 0.997 172 S CA 0.367 58.627 58.200 0.100 0.000 0.949 172 S CB -1.076 62.173 63.200 0.082 0.000 0.766 172 S HN 0.084 nan 8.310 nan 0.000 0.517 173 D N 2.752 123.220 120.400 0.114 0.000 2.317 173 D HA 0.289 4.928 4.640 -0.001 0.000 0.252 173 D C -1.767 174.585 176.300 0.088 0.000 1.174 173 D CA -2.422 51.634 54.000 0.092 0.000 0.866 173 D CB 1.528 42.396 40.800 0.112 0.000 1.127 173 D HN -0.030 nan 8.370 nan 0.000 0.467 174 P HA -0.157 nan 4.420 nan 0.000 0.216 174 P C 1.150 178.505 177.300 0.092 0.000 1.157 174 P CA 1.459 64.603 63.100 0.072 0.000 0.880 174 P CB 0.255 31.988 31.700 0.056 0.000 0.791 175 R N -1.351 119.203 120.500 0.089 0.000 2.092 175 R HA -0.048 4.291 4.340 -0.001 0.000 0.231 175 R C 2.229 178.622 176.300 0.156 0.000 1.119 175 R CA 1.714 57.879 56.100 0.107 0.000 0.970 175 R CB -1.348 28.995 30.300 0.072 0.000 0.864 175 R HN 0.209 nan 8.270 nan 0.000 0.440 176 T N 0.575 115.211 114.554 0.136 0.000 2.821 176 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 176 T C 1.736 176.563 174.700 0.212 0.000 1.046 176 T CA 1.226 63.429 62.100 0.173 0.000 1.139 176 T CB -0.118 68.818 68.868 0.114 0.000 0.871 176 T HN 0.126 nan 8.240 nan 0.000 0.454 177 R N 1.460 122.051 120.500 0.152 0.000 2.070 177 R HA 0.056 4.395 4.340 -0.001 0.000 0.232 177 R C 2.526 178.913 176.300 0.145 0.000 1.138 177 R CA 1.721 57.898 56.100 0.129 0.000 0.936 177 R CB -0.943 29.416 30.300 0.098 0.000 0.839 177 R HN 0.335 nan 8.270 nan 0.000 0.429 178 A N -0.109 122.801 122.820 0.150 0.000 1.883 178 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 178 A C 2.148 179.845 177.584 0.188 0.000 1.186 178 A CA 1.623 53.749 52.037 0.148 0.000 0.624 178 A CB -0.985 18.097 19.000 0.136 0.000 0.822 178 A HN 0.516 nan 8.150 nan 0.000 0.444 179 F N 0.798 120.816 119.950 0.112 0.000 2.091 179 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 179 F C 1.878 177.800 175.800 0.203 0.000 1.103 179 F CA 1.991 60.077 58.000 0.142 0.000 1.228 179 F CB -0.437 38.623 39.000 0.100 0.000 0.984 179 F HN 0.150 nan 8.300 nan 0.000 0.477 180 L N -0.070 121.122 121.223 -0.052 0.000 2.093 180 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 180 L C 2.411 179.365 176.870 0.140 0.000 1.085 180 L CA 1.615 56.437 54.840 -0.031 0.000 0.755 180 L CB -0.814 41.331 42.059 0.143 0.000 0.904 180 L HN 0.215 nan 8.230 nan 0.000 0.435 181 E N 0.149 120.427 120.200 0.131 0.000 2.051 181 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 181 E C 1.929 178.594 176.600 0.109 0.000 0.991 181 E CA 1.198 57.681 56.400 0.139 0.000 0.799 181 E CB -0.128 29.636 29.700 0.106 0.000 0.748 181 E HN 0.470 nan 8.360 nan 0.000 0.449 182 N N 0.406 119.147 118.700 0.068 0.000 2.166 182 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 182 N C 1.666 177.178 175.510 0.004 0.000 1.019 182 N CA 0.987 54.058 53.050 0.035 0.000 0.856 182 N CB -0.434 38.087 38.487 0.056 0.000 0.993 182 N HN 0.260 nan 8.380 nan 0.000 0.426 183 Y N 0.110 120.328 120.300 -0.137 0.000 2.242 183 Y HA -0.230 4.319 4.550 -0.001 0.000 0.291 183 Y C 2.380 178.260 175.900 -0.034 0.000 1.137 183 Y CA 1.255 59.304 58.100 -0.086 0.000 1.181 183 Y CB -0.276 37.999 38.460 -0.308 0.000 0.989 183 Y HN 0.023 nan 8.280 nan 0.000 0.527 184 Y N 0.698 120.980 120.300 -0.031 0.000 2.263 184 Y HA -0.133 4.417 4.550 -0.001 0.000 0.292 184 Y C 2.705 178.485 175.900 -0.199 0.000 1.130 184 Y CA 1.690 59.646 58.100 -0.241 0.000 1.179 184 Y CB -0.360 37.823 38.460 -0.461 0.000 0.998 184 Y HN 0.006 nan 8.280 nan 0.000 0.532 185 R N 0.056 120.516 120.500 -0.068 0.000 2.115 185 R HA -0.129 4.210 4.340 -0.001 0.000 0.230 185 R C 1.789 177.937 176.300 -0.253 0.000 1.111 185 R CA 1.592 57.616 56.100 -0.127 0.000 0.976 185 R CB 0.012 30.286 30.300 -0.043 0.000 0.870 185 R HN 0.295 nan 8.270 nan 0.000 0.445 186 E N -0.798 119.200 120.200 -0.336 0.000 2.170 186 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 186 E C 1.292 177.445 176.600 -0.745 0.000 0.981 186 E CA 0.926 57.006 56.400 -0.533 0.000 0.830 186 E CB 0.183 29.494 29.700 -0.650 0.000 0.775 186 E HN 0.552 nan 8.360 nan 0.000 0.470 187 H N -1.315 117.485 119.070 -0.449 0.000 3.046 187 H HA 0.217 4.772 4.556 -0.001 0.000 0.262 187 H C 1.065 176.150 175.328 -0.405 0.000 1.044 187 H CA 0.693 56.492 56.048 -0.414 0.000 1.209 187 H CB 1.313 30.762 29.762 -0.522 0.000 1.507 187 H HN 0.239 nan 8.280 nan 0.000 0.507 188 G N 2.094 110.570 108.800 -0.540 0.000 2.179 188 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.257 188 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.257 188 G C 0.149 174.584 174.900 -0.774 0.000 1.010 188 G CA 0.985 45.595 45.100 -0.815 0.000 0.736 188 G HN 0.632 nan 8.290 nan 0.000 0.513 189 E N -1.545 118.336 120.200 -0.532 0.000 2.429 189 E HA 0.669 5.018 4.350 -0.001 0.000 0.280 189 E C -1.195 175.444 176.600 0.065 0.000 1.068 189 E CA -1.381 54.960 56.400 -0.098 0.000 0.837 189 E CB 0.636 30.363 29.700 0.046 0.000 1.357 189 E HN 0.132 nan 8.360 nan 0.000 0.455 190 F N 1.100 121.261 119.950 0.352 0.000 2.399 190 F HA 0.482 5.008 4.527 -0.001 0.000 0.328 190 F C -1.764 174.000 175.800 -0.060 0.000 1.084 190 F CA -1.889 56.202 58.000 0.151 0.000 1.053 190 F CB 1.103 40.125 39.000 0.038 0.000 1.209 190 F HN 0.264 nan 8.300 nan 0.000 0.502 191 P HA 0.055 nan 4.420 nan 0.000 0.272 191 P C -2.415 174.805 177.300 -0.133 0.000 1.230 191 P CA -1.339 61.532 63.100 -0.382 0.000 0.788 191 P CB 0.190 31.404 31.700 -0.810 0.000 0.949 192 P HA 0.120 nan 4.420 nan 0.000 0.246 192 P C 0.573 177.822 177.300 -0.085 0.000 1.686 192 P CA 0.305 63.392 63.100 -0.023 0.000 0.867 192 P CB -0.909 30.816 31.700 0.042 0.000 1.733 193 I N -2.877 117.581 120.570 -0.186 0.000 4.442 193 I HA 0.180 4.349 4.170 -0.001 0.000 0.331 193 I C 0.345 176.318 176.117 -0.239 0.000 1.364 193 I CA -0.665 60.499 61.300 -0.227 0.000 1.207 193 I CB 0.794 38.574 38.000 -0.367 0.000 1.298 193 I HN -0.273 nan 8.210 nan 0.000 0.463 194 V N -0.139 119.644 119.914 -0.219 0.000 2.837 194 V HA 0.566 4.686 4.120 -0.001 0.000 0.310 194 V C 0.148 176.072 176.094 -0.282 0.000 1.059 194 V CA -0.719 61.417 62.300 -0.272 0.000 1.004 194 V CB 1.336 33.003 31.823 -0.260 0.000 1.045 194 V HN 0.249 nan 8.190 nan 0.000 0.465 195 R N 1.835 122.091 120.500 -0.407 0.000 2.235 195 R HA 0.418 4.757 4.340 -0.001 0.000 0.338 195 R C 1.466 177.679 176.300 -0.144 0.000 1.087 195 R CA 0.194 56.070 56.100 -0.373 0.000 0.948 195 R CB 1.004 30.803 30.300 -0.836 0.000 1.099 195 R HN 0.975 nan 8.270 nan 0.000 0.483 196 K N 2.358 122.712 120.400 -0.077 0.000 2.207 196 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 196 K C 1.744 178.371 176.600 0.045 0.000 1.046 196 K CA 2.145 58.424 56.287 -0.013 0.000 0.929 196 K CB -0.949 31.552 32.500 0.003 0.000 0.720 196 K HN 0.795 nan 8.250 nan 0.000 0.463 197 G N -1.947 106.929 108.800 0.127 0.000 2.880 197 G HA2 0.077 4.036 3.960 -0.001 0.000 0.209 197 G HA3 0.077 4.036 3.960 -0.001 0.000 0.209 197 G C 0.337 175.356 174.900 0.198 0.000 1.157 197 G CA -0.451 44.737 45.100 0.146 0.000 0.779 197 G HN 0.624 nan 8.290 nan 0.000 0.539 198 W N 2.465 123.685 121.300 -0.133 0.000 2.322 198 W HA 0.056 4.716 4.660 -0.002 0.000 0.328 198 W C 1.146 177.582 176.519 -0.139 0.000 1.395 198 W CA -0.736 56.528 57.345 -0.136 0.000 1.267 198 W CB 0.847 30.207 29.460 -0.166 0.000 1.259 198 W HN 0.133 nan 8.180 nan 0.000 0.560 199 K N 1.496 121.840 120.400 -0.093 0.000 2.211 199 K HA -0.150 4.170 4.320 -0.001 0.000 0.204 199 K C 1.509 178.077 176.600 -0.053 0.000 1.047 199 K CA 1.461 57.695 56.287 -0.088 0.000 0.935 199 K CB -1.178 31.240 32.500 -0.136 0.000 0.728 199 K HN 0.344 nan 8.250 nan 0.000 0.452 200 T N 2.767 117.312 114.554 -0.015 0.000 2.720 200 T HA -0.073 4.276 4.350 -0.001 0.000 0.268 200 T C 2.074 176.712 174.700 -0.103 0.000 1.037 200 T CA 1.313 63.405 62.100 -0.013 0.000 1.144 200 T CB -0.258 68.651 68.868 0.069 0.000 0.864 200 T HN 0.150 nan 8.240 nan 0.000 0.444 201 L N 0.958 122.055 121.223 -0.209 0.000 2.017 201 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 201 L C 3.305 180.074 176.870 -0.168 0.000 1.073 201 L CA 1.909 56.454 54.840 -0.493 0.000 0.745 201 L CB -0.997 40.644 42.059 -0.697 0.000 0.894 201 L HN 0.293 nan 8.230 nan 0.000 0.432 202 K N 1.059 121.413 120.400 -0.077 0.000 2.044 202 K HA -0.235 4.084 4.320 -0.001 0.000 0.210 202 K C 2.046 178.635 176.600 -0.019 0.000 1.049 202 K CA 2.027 58.304 56.287 -0.017 0.000 0.927 202 K CB -0.871 31.622 32.500 -0.013 0.000 0.713 202 K HN 0.410 nan 8.250 nan 0.000 0.443 203 K N -0.271 120.113 120.400 -0.026 0.000 2.097 203 K HA 0.057 4.377 4.320 -0.001 0.000 0.206 203 K C 2.261 178.857 176.600 -0.006 0.000 1.049 203 K CA 1.487 57.766 56.287 -0.013 0.000 0.933 203 K CB -0.322 32.171 32.500 -0.012 0.000 0.717 203 K HN 0.407 nan 8.250 nan 0.000 0.442 204 I N 1.065 121.633 120.570 -0.003 0.000 2.202 204 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 204 I C 2.577 178.661 176.117 -0.054 0.000 1.091 204 I CA 0.970 62.286 61.300 0.026 0.000 1.368 204 I CB -0.425 37.641 38.000 0.110 0.000 1.058 204 I HN 0.138 nan 8.210 nan 0.000 0.410 205 A N 0.669 123.390 122.820 -0.165 0.000 1.883 205 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 205 A C 2.204 179.730 177.584 -0.096 0.000 1.186 205 A CA 1.819 53.549 52.037 -0.512 0.000 0.624 205 A CB -0.632 18.085 19.000 -0.472 0.000 0.822 205 A HN 0.456 nan 8.150 nan 0.000 0.444 206 E N -0.536 119.648 120.200 -0.028 0.000 2.072 206 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 206 E C 2.124 178.742 176.600 0.029 0.000 0.985 206 E CA 1.117 57.528 56.400 0.019 0.000 0.801 206 E CB -0.157 29.552 29.700 0.014 0.000 0.750 206 E HN 0.580 nan 8.360 nan 0.000 0.452 207 K N 1.219 121.631 120.400 0.021 0.000 2.002 207 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 207 K C 2.178 178.808 176.600 0.050 0.000 1.048 207 K CA 1.241 57.547 56.287 0.032 0.000 0.930 207 K CB -0.149 32.369 32.500 0.031 0.000 0.714 207 K HN -0.007 nan 8.250 nan 0.000 0.438 208 V N 2.200 122.157 119.914 0.071 0.000 2.287 208 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 208 V C 2.313 178.470 176.094 0.105 0.000 1.053 208 V CA 1.918 64.286 62.300 0.113 0.000 1.027 208 V CB -0.467 31.494 31.823 0.230 0.000 0.646 208 V HN 0.361 nan 8.190 nan 0.000 0.447 209 E N 0.196 120.470 120.200 0.124 0.000 2.153 209 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 209 E C 2.444 179.076 176.600 0.053 0.000 0.988 209 E CA 1.429 57.884 56.400 0.092 0.000 0.811 209 E CB -0.437 29.325 29.700 0.103 0.000 0.746 209 E HN 0.592 nan 8.360 nan 0.000 0.466 210 S N 1.249 116.978 115.700 0.048 0.000 2.382 210 S HA -0.155 4.314 4.470 -0.001 0.000 0.228 210 S C 1.820 176.436 174.600 0.027 0.000 1.027 210 S CA 1.190 59.409 58.200 0.032 0.000 0.991 210 S CB -0.124 63.093 63.200 0.029 0.000 0.823 210 S HN 0.386 nan 8.310 nan 0.000 0.469 211 E N 1.251 121.469 120.200 0.030 0.000 2.047 211 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 211 E C 0.097 176.706 176.600 0.015 0.000 0.987 211 E CA 0.372 56.786 56.400 0.022 0.000 0.799 211 E CB -0.132 29.583 29.700 0.026 0.000 0.752 211 E HN 0.186 nan 8.360 nan 0.000 0.449 212 K N 1.584 121.993 120.400 0.015 0.000 2.490 212 K HA -0.110 4.209 4.320 -0.001 0.000 0.264 212 K C 0.184 176.785 176.600 0.001 0.000 1.027 212 K CA 1.169 57.458 56.287 0.003 0.000 1.139 212 K CB -0.237 32.264 32.500 0.003 0.000 0.792 212 K HN 0.176 nan 8.250 nan 0.000 0.479 213 K N 0.000 120.397 120.400 -0.005 0.000 2.780 213 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 213 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 213 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543