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 1xc1_1_F DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 -0.001 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.800 40.800 0.000 0.000 0.688 2 I N -2.782 117.769 120.570 -0.032 0.000 3.002 2 I HA 0.795 4.966 4.170 0.001 0.000 0.310 2 I C -0.697 175.363 176.117 -0.095 0.000 1.087 2 I CA -0.637 60.616 61.300 -0.077 0.000 1.017 2 I CB 2.497 40.406 38.000 -0.152 0.000 1.226 2 I HN 0.124 nan 8.210 nan 0.000 0.443 3 T N 2.713 117.230 114.554 -0.061 0.000 2.823 3 T HA 0.613 4.964 4.350 0.001 0.000 0.279 3 T C -0.465 174.241 174.700 0.010 0.000 0.998 3 T CA -0.527 61.573 62.100 -0.000 0.000 0.994 3 T CB 1.944 70.860 68.868 0.080 0.000 0.960 3 T HN 0.430 nan 8.240 nan 0.000 0.448 4 V N 3.582 123.523 119.914 0.044 0.000 2.407 4 V HA 0.290 4.411 4.120 0.001 0.000 0.291 4 V C -1.083 175.210 176.094 0.332 0.000 1.018 4 V CA -1.051 61.316 62.300 0.112 0.000 0.842 4 V CB 0.878 32.660 31.823 -0.070 0.000 0.996 4 V HN 0.772 nan 8.190 nan 0.000 0.426 5 Y N 3.681 124.089 120.300 0.179 0.000 2.584 5 Y HA 0.253 4.804 4.550 0.002 0.000 0.351 5 Y C 0.698 176.767 175.900 0.282 0.000 1.030 5 Y CA -0.511 57.747 58.100 0.265 0.000 1.332 5 Y CB 0.259 38.945 38.460 0.377 0.000 1.148 5 Y HN 0.728 nan 8.280 nan 0.000 0.528 6 N N 1.643 120.516 118.700 0.290 0.000 2.444 6 N HA 0.335 5.076 4.740 0.001 0.000 0.262 6 N C 0.683 176.252 175.510 0.098 0.000 0.974 6 N CA -0.158 53.013 53.050 0.201 0.000 0.933 6 N CB 1.133 39.755 38.487 0.226 0.000 1.137 6 N HN 0.695 nan 8.380 nan 0.000 0.498 7 G N 1.942 110.709 108.800 -0.054 0.000 3.126 7 G HA2 -0.025 3.936 3.960 0.001 0.000 0.224 7 G HA3 -0.025 3.936 3.960 0.001 0.000 0.224 7 G C 0.219 175.037 174.900 -0.137 0.000 1.142 7 G CA -0.050 45.015 45.100 -0.060 0.000 0.759 7 G HN 0.471 nan 8.290 nan 0.000 0.550 8 Q N 0.712 120.390 119.800 -0.203 0.000 2.259 8 Q HA 0.139 4.480 4.340 0.001 0.000 0.246 8 Q C -0.459 175.537 176.000 -0.007 0.000 0.920 8 Q CA -0.714 54.941 55.803 -0.247 0.000 0.895 8 Q CB 1.014 29.375 28.738 -0.628 0.000 1.220 8 Q HN 0.417 nan 8.270 nan 0.000 0.439 9 H N 2.458 121.461 119.070 -0.112 0.000 3.140 9 H HA -0.103 4.453 4.556 0.001 0.000 0.316 9 H C 0.700 176.034 175.328 0.009 0.000 0.986 9 H CA 0.874 56.890 56.048 -0.053 0.000 1.397 9 H CB 0.609 30.322 29.762 -0.082 0.000 1.377 9 H HN 0.504 nan 8.280 nan 0.000 0.585 10 K N 3.782 124.294 120.400 0.186 0.000 2.218 10 K HA -0.211 4.109 4.320 0.001 0.000 0.205 10 K C 2.010 178.461 176.600 -0.248 0.000 1.046 10 K CA 1.795 58.075 56.287 -0.013 0.000 0.933 10 K CB -0.079 32.467 32.500 0.077 0.000 0.728 10 K HN 0.849 nan 8.250 nan 0.000 0.454 11 E N -0.301 119.402 120.200 -0.828 0.000 2.012 11 E HA -0.256 4.095 4.350 0.001 0.000 0.197 11 E C 1.860 178.324 176.600 -0.228 0.000 1.007 11 E CA 1.573 57.623 56.400 -0.582 0.000 0.816 11 E CB -0.382 28.820 29.700 -0.831 0.000 0.762 11 E HN 0.276 nan 8.360 nan 0.000 0.451 12 A N 1.532 124.245 122.820 -0.179 0.000 1.873 12 A HA -0.004 4.317 4.320 0.001 0.000 0.215 12 A C 2.529 180.188 177.584 0.126 0.000 1.186 12 A CA 2.105 54.147 52.037 0.009 0.000 0.616 12 A CB -0.961 18.058 19.000 0.031 0.000 0.823 12 A HN 0.494 nan 8.150 nan 0.000 0.442 13 A N -0.992 121.942 122.820 0.191 0.000 1.883 13 A HA -0.249 4.072 4.320 0.001 0.000 0.217 13 A C 2.170 179.830 177.584 0.127 0.000 1.186 13 A CA 2.286 54.479 52.037 0.260 0.000 0.624 13 A CB -0.588 18.579 19.000 0.278 0.000 0.822 13 A HN 0.533 nan 8.150 nan 0.000 0.444 14 Q N -0.407 119.436 119.800 0.071 0.000 2.020 14 Q HA -0.038 4.302 4.340 0.001 0.000 0.202 14 Q C 2.209 178.255 176.000 0.077 0.000 0.982 14 Q CA 2.294 58.132 55.803 0.059 0.000 0.838 14 Q CB -0.688 28.064 28.738 0.024 0.000 0.899 14 Q HN 0.568 nan 8.270 nan 0.000 0.423 15 A N -0.537 122.322 122.820 0.065 0.000 1.873 15 A HA -0.203 4.118 4.320 0.001 0.000 0.218 15 A C 2.329 179.993 177.584 0.133 0.000 1.193 15 A CA 1.969 54.055 52.037 0.081 0.000 0.629 15 A CB -1.188 17.849 19.000 0.062 0.000 0.826 15 A HN 0.289 nan 8.150 nan 0.000 0.447 16 V N -0.272 119.723 119.914 0.135 0.000 2.332 16 V HA -0.278 3.842 4.120 0.001 0.000 0.248 16 V C 3.039 179.318 176.094 0.308 0.000 1.055 16 V CA 2.091 64.500 62.300 0.182 0.000 1.038 16 V CB -1.179 30.658 31.823 0.024 0.000 0.651 16 V HN 0.665 nan 8.190 nan 0.000 0.450 17 A N -0.239 122.731 122.820 0.249 0.000 1.877 17 A HA -0.236 4.085 4.320 0.001 0.000 0.216 17 A C 2.038 179.759 177.584 0.230 0.000 1.186 17 A CA 1.900 54.100 52.037 0.271 0.000 0.620 17 A CB -0.644 18.435 19.000 0.132 0.000 0.822 17 A HN 0.560 nan 8.150 nan 0.000 0.443 18 D N 0.323 120.815 120.400 0.153 0.000 2.092 18 D HA -0.149 4.492 4.640 0.001 0.000 0.193 18 D C 2.272 178.639 176.300 0.112 0.000 0.994 18 D CA 1.690 55.752 54.000 0.105 0.000 0.828 18 D CB -0.581 40.267 40.800 0.079 0.000 0.963 18 D HN 0.423 nan 8.370 nan 0.000 0.450 19 A N 0.864 123.792 122.820 0.180 0.000 1.917 19 A HA -0.226 4.095 4.320 0.001 0.000 0.219 19 A C 2.114 179.729 177.584 0.052 0.000 1.182 19 A CA 1.393 53.564 52.037 0.224 0.000 0.633 19 A CB -1.105 18.155 19.000 0.432 0.000 0.819 19 A HN 0.268 nan 8.150 nan 0.000 0.448 20 F N 1.193 121.001 119.950 -0.237 0.000 2.234 20 F HA -0.097 4.431 4.527 0.001 0.000 0.299 20 F C 2.331 177.939 175.800 -0.321 0.000 1.087 20 F CA 2.060 59.651 58.000 -0.683 0.000 1.340 20 F CB -0.437 38.378 39.000 -0.308 0.000 1.031 20 F HN 0.195 nan 8.300 nan 0.000 0.500 21 T N 0.424 114.892 114.554 -0.143 0.000 2.942 21 T HA -0.066 4.285 4.350 0.001 0.000 0.265 21 T C 2.018 176.594 174.700 -0.207 0.000 1.062 21 T CA 1.009 62.989 62.100 -0.199 0.000 1.139 21 T CB -0.144 68.695 68.868 -0.049 0.000 0.883 21 T HN 0.249 nan 8.240 nan 0.000 0.468 22 R N 1.024 121.441 120.500 -0.137 0.000 2.115 22 R HA 0.137 4.478 4.340 0.001 0.000 0.230 22 R C 2.659 178.875 176.300 -0.140 0.000 1.111 22 R CA 1.140 57.181 56.100 -0.098 0.000 0.976 22 R CB -0.272 30.008 30.300 -0.033 0.000 0.870 22 R HN 0.320 nan 8.270 nan 0.000 0.445 23 A N 0.422 123.109 122.820 -0.222 0.000 1.975 23 A HA -0.081 4.239 4.320 0.001 0.000 0.215 23 A C 1.993 179.397 177.584 -0.301 0.000 1.170 23 A CA 1.628 53.527 52.037 -0.230 0.000 0.656 23 A CB -0.076 18.772 19.000 -0.253 0.000 0.821 23 A HN 0.438 nan 8.150 nan 0.000 0.449 24 T N -6.916 107.352 114.554 -0.477 0.000 2.969 24 T HA 0.441 4.791 4.350 0.001 0.000 0.258 24 T C 1.425 175.925 174.700 -0.333 0.000 0.962 24 T CA 1.088 62.918 62.100 -0.449 0.000 0.903 24 T CB 0.499 68.921 68.868 -0.743 0.000 1.177 24 T HN 1.657 nan 8.240 nan 0.000 0.511 25 G N 1.908 110.517 108.800 -0.317 0.000 2.217 25 G HA2 -0.191 3.770 3.960 0.001 0.000 0.246 25 G HA3 -0.191 3.770 3.960 0.001 0.000 0.246 25 G C 0.036 174.826 174.900 -0.185 0.000 0.990 25 G CA -0.009 44.972 45.100 -0.198 0.000 0.627 25 G HN 0.675 nan 8.290 nan 0.000 0.522 26 I N 2.430 122.833 120.570 -0.279 0.000 2.436 26 I HA 0.211 4.382 4.170 0.001 0.000 0.289 26 I C 0.938 177.025 176.117 -0.050 0.000 1.083 26 I CA -0.143 61.070 61.300 -0.146 0.000 1.372 26 I CB 0.643 38.583 38.000 -0.100 0.000 1.408 26 I HN 0.036 nan 8.210 nan 0.000 0.516 27 K N 5.335 125.727 120.400 -0.013 0.000 2.168 27 K HA 0.583 4.904 4.320 0.001 0.000 0.258 27 K C -0.752 175.859 176.600 0.018 0.000 1.010 27 K CA -0.647 55.643 56.287 0.005 0.000 0.929 27 K CB 1.586 34.081 32.500 -0.010 0.000 0.998 27 K HN 0.289 nan 8.250 nan 0.000 0.479 28 V N 1.985 121.896 119.914 -0.005 0.000 2.569 28 V HA 0.189 4.310 4.120 0.001 0.000 0.301 28 V C -0.546 175.513 176.094 -0.058 0.000 1.044 28 V CA -0.903 61.347 62.300 -0.084 0.000 0.874 28 V CB 1.696 33.407 31.823 -0.187 0.000 1.002 28 V HN 0.662 nan 8.190 nan 0.000 0.424 29 K N 5.420 125.788 120.400 -0.053 0.000 2.211 29 K HA 0.626 4.947 4.320 0.001 0.000 0.275 29 K C -1.166 175.429 176.600 -0.008 0.000 1.024 29 K CA -0.541 55.736 56.287 -0.017 0.000 0.887 29 K CB 0.978 33.478 32.500 0.001 0.000 1.084 29 K HN 0.613 nan 8.250 nan 0.000 0.463 30 L N 3.808 125.035 121.223 0.006 0.000 2.289 30 L HA 0.244 4.585 4.340 0.001 0.000 0.285 30 L C -0.073 176.809 176.870 0.019 0.000 1.049 30 L CA -0.766 54.090 54.840 0.027 0.000 0.804 30 L CB 1.194 43.277 42.059 0.040 0.000 1.195 30 L HN 0.668 nan 8.230 nan 0.000 0.428 31 N N 1.738 120.447 118.700 0.014 0.000 2.976 31 N HA 0.151 4.892 4.740 0.001 0.000 0.255 31 N C -1.093 174.377 175.510 -0.067 0.000 1.312 31 N CA -0.298 52.702 53.050 -0.084 0.000 0.897 31 N CB 0.833 39.165 38.487 -0.259 0.000 1.184 31 N HN 0.399 nan 8.380 nan 0.000 0.497 32 S N 1.146 116.842 115.700 -0.007 0.000 2.523 32 S HA 0.830 5.301 4.470 0.001 0.000 0.275 32 S C -0.034 174.572 174.600 0.011 0.000 1.281 32 S CA -0.235 57.983 58.200 0.030 0.000 1.050 32 S CB 1.067 64.302 63.200 0.059 0.000 0.937 32 S HN 0.770 nan 8.310 nan 0.000 0.492 33 A N 3.355 126.194 122.820 0.032 0.000 2.588 33 A HA 0.587 4.908 4.320 0.001 0.000 0.309 33 A C -1.512 176.107 177.584 0.058 0.000 1.173 33 A CA -0.946 51.108 52.037 0.029 0.000 0.631 33 A CB 0.715 19.716 19.000 0.002 0.000 1.364 33 A HN 0.576 nan 8.150 nan 0.000 0.526 34 K N 0.571 121.006 120.400 0.059 0.000 2.276 34 K HA 0.354 4.675 4.320 0.001 0.000 0.283 34 K C 1.415 178.097 176.600 0.137 0.000 1.044 34 K CA 0.398 56.728 56.287 0.071 0.000 0.944 34 K CB 1.186 33.717 32.500 0.052 0.000 1.012 34 K HN 0.878 nan 8.250 nan 0.000 0.472 35 G N 3.368 112.263 108.800 0.158 0.000 2.624 35 G HA2 -0.317 3.644 3.960 0.001 0.000 0.221 35 G HA3 -0.317 3.644 3.960 0.001 0.000 0.221 35 G C 0.888 175.987 174.900 0.333 0.000 1.169 35 G CA 1.009 46.314 45.100 0.342 0.000 0.771 35 G HN 0.677 nan 8.290 nan 0.000 0.598 36 D N -0.364 120.132 120.400 0.161 0.000 2.269 36 D HA -0.058 4.582 4.640 0.001 0.000 0.208 36 D C 2.313 178.646 176.300 0.055 0.000 0.963 36 D CA 0.710 54.762 54.000 0.086 0.000 0.864 36 D CB -0.014 40.821 40.800 0.058 0.000 0.936 36 D HN 0.506 nan 8.370 nan 0.000 0.505 37 Q N 0.122 119.966 119.800 0.074 0.000 2.062 37 Q HA -0.083 4.257 4.340 0.001 0.000 0.196 37 Q C 2.074 178.105 176.000 0.052 0.000 0.967 37 Q CA 0.381 56.214 55.803 0.050 0.000 0.832 37 Q CB 0.239 29.005 28.738 0.046 0.000 0.899 37 Q HN 0.126 nan 8.270 nan 0.000 0.442 38 L N 0.548 121.835 121.223 0.106 0.000 2.093 38 L HA -0.096 4.245 4.340 0.001 0.000 0.208 38 L C 2.492 179.364 176.870 0.003 0.000 1.085 38 L CA 1.701 56.632 54.840 0.151 0.000 0.755 38 L CB -1.869 40.433 42.059 0.405 0.000 0.904 38 L HN 0.252 nan 8.230 nan 0.000 0.435 39 A N 0.260 122.959 122.820 -0.201 0.000 1.883 39 A HA -0.116 4.205 4.320 0.001 0.000 0.217 39 A C 2.387 179.882 177.584 -0.148 0.000 1.186 39 A CA 1.754 53.579 52.037 -0.353 0.000 0.624 39 A CB -1.147 17.680 19.000 -0.288 0.000 0.822 39 A HN 0.423 nan 8.150 nan 0.000 0.444 40 G N -1.539 107.225 108.800 -0.061 0.000 2.598 40 G HA2 -0.117 3.844 3.960 0.001 0.000 0.215 40 G HA3 -0.117 3.844 3.960 0.001 0.000 0.215 40 G C 1.503 176.401 174.900 -0.003 0.000 1.131 40 G CA 0.891 45.975 45.100 -0.026 0.000 0.785 40 G HN 0.615 nan 8.290 nan 0.000 0.539 41 Q N -0.451 119.364 119.800 0.024 0.000 2.250 41 Q HA 0.140 4.481 4.340 0.001 0.000 0.200 41 Q C 2.417 178.465 176.000 0.081 0.000 0.941 41 Q CA 0.176 56.025 55.803 0.076 0.000 0.872 41 Q CB -0.037 28.781 28.738 0.133 0.000 0.965 41 Q HN 0.529 nan 8.270 nan 0.000 0.480 42 I N 0.748 121.334 120.570 0.025 0.000 2.252 42 I HA -0.296 3.875 4.170 0.001 0.000 0.245 42 I C 2.116 178.196 176.117 -0.063 0.000 1.102 42 I CA 1.208 62.463 61.300 -0.076 0.000 1.385 42 I CB -0.138 37.730 38.000 -0.221 0.000 1.064 42 I HN 0.124 nan 8.210 nan 0.000 0.414 43 K N 0.667 121.033 120.400 -0.056 0.000 2.009 43 K HA -0.201 4.120 4.320 0.001 0.000 0.210 43 K C 2.029 178.618 176.600 -0.018 0.000 1.049 43 K CA 1.521 57.785 56.287 -0.038 0.000 0.929 43 K CB -0.215 32.265 32.500 -0.033 0.000 0.714 43 K HN 0.353 nan 8.250 nan 0.000 0.440 44 E N 1.076 121.272 120.200 -0.005 0.000 2.023 44 E HA -0.221 4.130 4.350 0.001 0.000 0.196 44 E C 2.087 178.692 176.600 0.008 0.000 1.003 44 E CA 1.431 57.834 56.400 0.005 0.000 0.809 44 E CB -0.088 29.621 29.700 0.014 0.000 0.755 44 E HN 0.350 nan 8.360 nan 0.000 0.449 45 E N 0.279 120.489 120.200 0.018 0.000 2.130 45 E HA -0.150 4.201 4.350 0.001 0.000 0.196 45 E C 1.327 177.928 176.600 0.001 0.000 0.998 45 E CA 0.531 56.943 56.400 0.020 0.000 0.806 45 E CB -0.331 29.392 29.700 0.038 0.000 0.738 45 E HN 0.322 nan 8.360 nan 0.000 0.459 46 G N 0.815 109.608 108.800 -0.013 0.000 2.581 46 G HA2 -0.478 3.483 3.960 0.001 0.000 0.291 46 G HA3 -0.478 3.483 3.960 0.001 0.000 0.291 46 G C 0.880 175.768 174.900 -0.020 0.000 1.277 46 G CA 0.504 45.594 45.100 -0.018 0.000 0.959 46 G HN 0.289 nan 8.290 nan 0.000 0.554 47 S N -0.565 115.127 115.700 -0.014 0.000 2.434 47 S HA -0.232 4.239 4.470 0.001 0.000 0.243 47 S C 1.655 176.249 174.600 -0.010 0.000 1.045 47 S CA 2.375 60.568 58.200 -0.012 0.000 1.019 47 S CB -0.195 63.001 63.200 -0.006 0.000 0.811 47 S HN 0.725 nan 8.310 nan 0.000 0.485 48 R N 1.421 121.917 120.500 -0.006 0.000 3.220 48 R HA 0.296 4.637 4.340 0.001 0.000 0.324 48 R C -0.932 175.369 176.300 0.002 0.000 1.283 48 R CA 0.016 56.116 56.100 -0.001 0.000 1.387 48 R CB 0.006 30.309 30.300 0.006 0.000 1.413 48 R HN 0.258 nan 8.270 nan 0.000 0.610 49 S N 0.984 116.674 115.700 -0.017 0.000 2.442 49 S HA 0.428 4.898 4.470 0.001 0.000 0.297 49 S C -1.761 172.820 174.600 -0.032 0.000 1.131 49 S CA -1.483 56.700 58.200 -0.027 0.000 1.092 49 S CB 1.610 64.753 63.200 -0.094 0.000 0.998 49 S HN 0.223 nan 8.310 nan 0.000 0.478 50 P HA 0.106 nan 4.420 nan 0.000 0.228 50 P C -0.180 177.125 177.300 0.009 0.000 1.151 50 P CA 0.411 63.544 63.100 0.055 0.000 0.770 50 P CB 0.032 31.817 31.700 0.141 0.000 0.786 51 A N 0.397 123.103 122.820 -0.189 0.000 2.409 51 A HA 0.107 4.427 4.320 0.001 0.000 0.262 51 A C 0.919 178.393 177.584 -0.183 0.000 1.113 51 A CA 0.100 51.915 52.037 -0.369 0.000 0.790 51 A CB 0.106 18.379 19.000 -1.211 0.000 1.046 51 A HN -0.001 nan 8.150 nan 0.000 0.496 52 D N 0.898 121.246 120.400 -0.087 0.000 2.431 52 D HA 0.183 4.823 4.640 0.001 0.000 0.227 52 D C -0.141 176.159 176.300 -0.001 0.000 1.030 52 D CA 0.996 54.971 54.000 -0.041 0.000 0.897 52 D CB 0.731 41.511 40.800 -0.033 0.000 1.058 52 D HN 0.285 nan 8.370 nan 0.000 0.500 53 V N 1.071 121.001 119.914 0.028 0.000 2.888 53 V HA 0.319 4.440 4.120 0.001 0.000 0.309 53 V C -1.481 174.761 176.094 0.247 0.000 1.114 53 V CA -0.983 61.398 62.300 0.134 0.000 0.940 53 V CB 3.006 34.928 31.823 0.166 0.000 1.021 53 V HN -0.080 nan 8.190 nan 0.000 0.426 54 F N 4.710 124.731 119.950 0.119 0.000 2.427 54 F HA 0.617 5.144 4.527 0.001 0.000 0.348 54 F C -1.114 174.837 175.800 0.252 0.000 1.125 54 F CA -1.179 56.919 58.000 0.163 0.000 0.989 54 F CB 1.098 40.153 39.000 0.092 0.000 1.165 54 F HN 0.539 nan 8.300 nan 0.000 0.442 55 Y N 5.365 125.479 120.300 -0.309 0.000 2.385 55 Y HA 0.529 5.080 4.550 0.001 0.000 0.341 55 Y C -0.552 174.937 175.900 -0.686 0.000 0.965 55 Y CA -0.732 57.186 58.100 -0.304 0.000 1.180 55 Y CB 0.867 39.300 38.460 -0.045 0.000 1.139 55 Y HN 0.547 nan 8.280 nan 0.000 0.502 56 S N 4.260 119.504 115.700 -0.759 0.000 2.532 56 S HA 0.281 4.752 4.470 0.001 0.000 0.301 56 S C 0.610 174.910 174.600 -0.501 0.000 1.083 56 S CA -0.677 57.063 58.200 -0.766 0.000 1.025 56 S CB 0.843 63.633 63.200 -0.683 0.000 1.056 56 S HN 0.798 nan 8.310 nan 0.000 0.494 57 E N 3.185 123.167 120.200 -0.363 0.000 2.489 57 E HA 0.021 4.372 4.350 0.001 0.000 0.193 57 E C 0.191 176.688 176.600 -0.171 0.000 1.057 57 E CA 0.145 56.383 56.400 -0.269 0.000 0.866 57 E CB -0.024 29.555 29.700 -0.202 0.000 0.916 57 E HN 0.756 nan 8.360 nan 0.000 0.500 58 Q N -0.294 119.414 119.800 -0.153 0.000 2.421 58 Q HA 0.316 4.657 4.340 0.001 0.000 0.280 58 Q C 0.115 176.023 176.000 -0.153 0.000 1.085 58 Q CA -0.807 54.934 55.803 -0.102 0.000 0.807 58 Q CB 1.357 30.068 28.738 -0.045 0.000 1.405 58 Q HN -0.135 nan 8.270 nan 0.000 0.419 59 I N 1.032 121.494 120.570 -0.181 0.000 2.584 59 I HA 0.012 4.183 4.170 0.001 0.000 0.255 59 I C -0.895 175.055 176.117 -0.279 0.000 1.145 59 I CA -0.655 60.418 61.300 -0.378 0.000 1.462 59 I CB -1.964 35.790 38.000 -0.411 0.000 1.102 59 I HN 0.558 nan 8.210 nan 0.000 0.433 60 P HA -0.140 nan 4.420 nan 0.000 0.217 60 P C 1.686 178.965 177.300 -0.034 0.000 1.148 60 P CA 1.820 64.885 63.100 -0.058 0.000 0.828 60 P CB 0.121 31.812 31.700 -0.015 0.000 0.783 61 A N -0.930 121.890 122.820 -0.000 0.000 1.898 61 A HA -0.127 4.194 4.320 0.001 0.000 0.216 61 A C 2.134 179.762 177.584 0.074 0.000 1.181 61 A CA 1.252 53.342 52.037 0.088 0.000 0.620 61 A CB -1.509 17.659 19.000 0.281 0.000 0.819 61 A HN 0.120 nan 8.150 nan 0.000 0.442 62 L N -0.743 120.481 121.223 0.001 0.000 2.141 62 L HA -0.146 4.194 4.340 0.001 0.000 0.209 62 L C 3.031 179.849 176.870 -0.086 0.000 1.094 62 L CA 0.893 55.682 54.840 -0.085 0.000 0.763 62 L CB -0.498 41.259 42.059 -0.504 0.000 0.908 62 L HN 0.424 nan 8.230 nan 0.000 0.437 63 A N -0.286 122.464 122.820 -0.117 0.000 1.933 63 A HA -0.179 4.142 4.320 0.001 0.000 0.218 63 A C 2.371 179.999 177.584 0.073 0.000 1.175 63 A CA 2.235 54.306 52.037 0.058 0.000 0.628 63 A CB -0.805 18.220 19.000 0.041 0.000 0.814 63 A HN 0.377 nan 8.150 nan 0.000 0.444 64 T N 0.664 115.235 114.554 0.028 0.000 2.701 64 T HA -0.084 4.267 4.350 0.001 0.000 0.263 64 T C 1.806 176.517 174.700 0.019 0.000 1.040 64 T CA 1.482 63.593 62.100 0.019 0.000 1.147 64 T CB -0.437 68.429 68.868 -0.004 0.000 0.865 64 T HN 0.372 nan 8.240 nan 0.000 0.426 65 L N 0.991 122.216 121.223 0.003 0.000 2.127 65 L HA -0.104 4.236 4.340 0.001 0.000 0.211 65 L C 2.847 179.749 176.870 0.053 0.000 1.089 65 L CA 0.962 55.800 54.840 -0.004 0.000 0.757 65 L CB -0.598 41.436 42.059 -0.042 0.000 0.899 65 L HN 0.289 nan 8.230 nan 0.000 0.434 66 S N -0.197 115.571 115.700 0.113 0.000 2.357 66 S HA -0.110 4.361 4.470 0.001 0.000 0.221 66 S C 2.187 176.842 174.600 0.092 0.000 1.031 66 S CA 1.069 59.358 58.200 0.147 0.000 0.982 66 S CB -0.047 63.314 63.200 0.269 0.000 0.853 66 S HN 0.423 nan 8.310 nan 0.000 0.458 67 A N 1.140 124.009 122.820 0.082 0.000 1.940 67 A HA 0.174 4.495 4.320 0.001 0.000 0.219 67 A C 2.133 179.739 177.584 0.036 0.000 1.176 67 A CA 1.744 53.815 52.037 0.056 0.000 0.631 67 A CB -1.049 17.980 19.000 0.050 0.000 0.814 67 A HN 0.782 nan 8.150 nan 0.000 0.446 68 A N -0.730 122.107 122.820 0.028 0.000 2.276 68 A HA 0.214 4.535 4.320 0.001 0.000 0.212 68 A C 0.673 178.266 177.584 0.015 0.000 1.230 68 A CA 0.269 52.314 52.037 0.014 0.000 0.844 68 A CB -0.647 18.354 19.000 0.001 0.000 0.860 68 A HN 0.526 nan 8.150 nan 0.000 0.486 69 N N -0.793 117.923 118.700 0.026 0.000 2.710 69 N HA -0.169 4.571 4.740 0.001 0.000 0.249 69 N C 0.322 175.843 175.510 0.019 0.000 1.059 69 N CA 1.078 54.143 53.050 0.025 0.000 0.720 69 N CB -1.197 37.300 38.487 0.017 0.000 0.983 69 N HN 0.611 nan 8.380 nan 0.000 0.544 70 L N -0.690 120.544 121.223 0.019 0.000 2.640 70 L HA 0.257 4.598 4.340 0.001 0.000 0.230 70 L C 0.740 177.621 176.870 0.019 0.000 1.123 70 L CA 0.256 55.099 54.840 0.005 0.000 0.900 70 L CB 0.195 42.241 42.059 -0.020 0.000 1.146 70 L HN 0.080 nan 8.230 nan 0.000 0.484 71 L N 0.000 121.253 121.223 0.050 0.000 2.334 71 L HA 0.378 4.718 4.340 0.001 0.000 0.275 71 L C -0.022 176.883 176.870 0.059 0.000 1.036 71 L CA -0.610 54.276 54.840 0.076 0.000 0.807 71 L CB 1.797 43.941 42.059 0.142 0.000 1.231 71 L HN -0.094 nan 8.230 nan 0.000 0.438 72 E N 4.451 124.686 120.200 0.058 0.000 2.283 72 E HA 0.263 4.614 4.350 0.001 0.000 0.278 72 E C -2.353 174.270 176.600 0.038 0.000 1.027 72 E CA -1.771 54.654 56.400 0.041 0.000 0.843 72 E CB 0.992 30.716 29.700 0.040 0.000 1.062 72 E HN 0.169 nan 8.360 nan 0.000 0.401 73 P HA 0.034 nan 4.420 nan 0.000 0.271 73 P C -0.745 176.559 177.300 0.008 0.000 1.216 73 P CA 0.200 63.301 63.100 0.002 0.000 0.776 73 P CB 0.588 32.282 31.700 -0.009 0.000 0.881 74 L N 4.708 125.929 121.223 -0.003 0.000 2.334 74 L HA 0.459 4.800 4.340 0.001 0.000 0.275 74 L C -1.693 175.172 176.870 -0.007 0.000 1.036 74 L CA -2.420 52.423 54.840 0.006 0.000 0.807 74 L CB 1.219 43.285 42.059 0.012 0.000 1.231 74 L HN 0.258 nan 8.230 nan 0.000 0.438 75 P HA 0.045 nan 4.420 nan 0.000 0.271 75 P C 0.207 177.502 177.300 -0.009 0.000 1.218 75 P CA -0.269 62.831 63.100 -0.000 0.000 0.780 75 P CB 1.202 32.910 31.700 0.012 0.000 0.901 76 A N 3.074 125.885 122.820 -0.015 0.000 1.948 76 A HA -0.201 4.120 4.320 0.001 0.000 0.220 76 A C 2.309 179.887 177.584 -0.011 0.000 1.177 76 A CA 2.233 54.257 52.037 -0.021 0.000 0.636 76 A CB -1.539 17.449 19.000 -0.020 0.000 0.815 76 A HN 0.604 nan 8.150 nan 0.000 0.449 77 S N -0.559 115.140 115.700 -0.000 0.000 2.365 77 S HA -0.171 4.300 4.470 0.001 0.000 0.225 77 S C 2.033 176.639 174.600 0.011 0.000 1.039 77 S CA 1.948 60.152 58.200 0.008 0.000 1.033 77 S CB -0.682 62.527 63.200 0.015 0.000 0.887 77 S HN 0.712 nan 8.310 nan 0.000 0.447 78 T N 2.360 116.921 114.554 0.011 0.000 2.737 78 T HA 0.111 4.462 4.350 0.001 0.000 0.265 78 T C 1.779 176.482 174.700 0.004 0.000 1.038 78 T CA 0.980 63.088 62.100 0.013 0.000 1.144 78 T CB -0.369 68.511 68.868 0.021 0.000 0.866 78 T HN 0.292 nan 8.240 nan 0.000 0.434 79 I N 1.570 122.133 120.570 -0.011 0.000 2.286 79 I HA -0.147 4.024 4.170 0.001 0.000 0.248 79 I C 2.396 178.498 176.117 -0.024 0.000 1.115 79 I CA 0.995 62.278 61.300 -0.028 0.000 1.392 79 I CB -0.343 37.617 38.000 -0.067 0.000 1.065 79 I HN 0.212 nan 8.210 nan 0.000 0.418 80 N N 1.065 119.755 118.700 -0.016 0.000 2.453 80 N HA -0.167 4.574 4.740 0.001 0.000 0.183 80 N C 1.612 177.126 175.510 0.006 0.000 1.041 80 N CA 0.887 53.932 53.050 -0.010 0.000 0.900 80 N CB 0.045 38.530 38.487 -0.004 0.000 0.961 80 N HN 0.324 nan 8.380 nan 0.000 0.443 81 E N -1.272 118.935 120.200 0.013 0.000 2.153 81 E HA -0.128 4.223 4.350 0.001 0.000 0.194 81 E C 0.984 177.592 176.600 0.015 0.000 0.988 81 E CA 1.573 57.989 56.400 0.028 0.000 0.811 81 E CB -0.044 29.668 29.700 0.021 0.000 0.746 81 E HN 0.560 nan 8.360 nan 0.000 0.466 82 T N -1.834 112.722 114.554 0.003 0.000 3.085 82 T HA 0.138 4.489 4.350 0.001 0.000 0.264 82 T C 0.593 175.285 174.700 -0.014 0.000 1.019 82 T CA -0.559 61.540 62.100 -0.001 0.000 0.910 82 T CB 0.192 69.071 68.868 0.018 0.000 1.059 82 T HN -0.079 nan 8.240 nan 0.000 0.542 83 R N 0.849 121.337 120.500 -0.021 0.000 2.585 83 R HA 0.464 4.805 4.340 0.001 0.000 0.275 83 R C 0.303 176.583 176.300 -0.033 0.000 1.018 83 R CA 1.114 57.194 56.100 -0.033 0.000 1.072 83 R CB -0.245 30.036 30.300 -0.032 0.000 0.953 83 R HN 0.547 nan 8.270 nan 0.000 0.419 84 G N 1.907 110.684 108.800 -0.037 0.000 2.321 84 G HA2 0.041 4.002 3.960 0.001 0.000 0.296 84 G HA3 0.041 4.002 3.960 0.001 0.000 0.296 84 G C -0.742 174.141 174.900 -0.030 0.000 1.287 84 G CA -0.346 44.735 45.100 -0.032 0.000 0.846 84 G HN 0.634 nan 8.290 nan 0.000 0.508 85 K N -1.083 119.304 120.400 -0.021 0.000 2.595 85 K HA -0.250 4.071 4.320 0.001 0.000 0.122 85 K C 1.600 178.190 176.600 -0.018 0.000 0.675 85 K CA 2.562 58.840 56.287 -0.015 0.000 0.841 85 K CB -0.817 31.680 32.500 -0.005 0.000 0.267 85 K HN 1.000 nan 8.250 nan 0.000 1.062 86 G N 0.145 108.942 108.800 -0.006 0.000 4.098 86 G HA2 0.344 4.305 3.960 0.001 0.000 0.300 86 G HA3 0.344 4.305 3.960 0.001 0.000 0.300 86 G C -0.574 174.285 174.900 -0.068 0.000 1.187 86 G CA -0.390 44.701 45.100 -0.014 0.000 0.964 86 G HN 0.220 nan 8.290 nan 0.000 0.559 87 V N 1.484 121.330 119.914 -0.113 0.000 2.655 87 V HA 0.124 4.244 4.120 0.001 0.000 0.300 87 V C -1.606 174.327 176.094 -0.268 0.000 1.044 87 V CA -1.204 60.928 62.300 -0.280 0.000 1.095 87 V CB 1.133 32.866 31.823 -0.150 0.000 0.952 87 V HN 0.189 nan 8.190 nan 0.000 0.485 88 P HA 0.083 nan 4.420 nan 0.000 0.264 88 P C -0.766 176.554 177.300 0.034 0.000 1.183 88 P CA 0.390 63.441 63.100 -0.080 0.000 0.763 88 P CB 0.517 32.198 31.700 -0.031 0.000 0.807 89 V N 3.014 122.915 119.914 -0.022 0.000 2.531 89 V HA 0.697 4.818 4.120 0.001 0.000 0.301 89 V C -0.523 175.294 176.094 -0.462 0.000 1.034 89 V CA -0.917 61.240 62.300 -0.239 0.000 0.865 89 V CB 1.485 33.213 31.823 -0.159 0.000 0.995 89 V HN 0.644 nan 8.190 nan 0.000 0.424 90 A N 5.435 127.655 122.820 -1.000 0.000 2.404 90 A HA 0.680 5.000 4.320 0.001 0.000 0.273 90 A C 1.418 178.711 177.584 -0.485 0.000 1.144 90 A CA 0.357 51.728 52.037 -1.110 0.000 0.806 90 A CB 0.890 18.792 19.000 -1.830 0.000 1.080 90 A HN 1.899 nan 8.150 nan 0.000 0.509 91 A N 3.208 125.870 122.820 -0.264 0.000 1.883 91 A HA -0.149 4.171 4.320 0.001 0.000 0.217 91 A C 1.775 179.273 177.584 -0.145 0.000 1.186 91 A CA 1.858 53.809 52.037 -0.144 0.000 0.624 91 A CB -0.328 18.637 19.000 -0.059 0.000 0.822 91 A HN 0.815 nan 8.150 nan 0.000 0.444 92 K N -0.721 119.588 120.400 -0.151 0.000 2.444 92 K HA 0.132 4.453 4.320 0.001 0.000 0.193 92 K C -0.300 176.212 176.600 -0.148 0.000 1.024 92 K CA 0.282 56.503 56.287 -0.111 0.000 1.077 92 K CB 0.103 32.571 32.500 -0.053 0.000 0.833 92 K HN 0.442 nan 8.250 nan 0.000 0.517 93 K N 1.507 121.757 120.400 -0.250 0.000 3.035 93 K HA -0.162 4.159 4.320 0.001 0.000 0.262 93 K C -0.380 176.113 176.600 -0.179 0.000 1.024 93 K CA 1.077 57.219 56.287 -0.241 0.000 0.748 93 K CB -1.165 31.248 32.500 -0.144 0.000 1.247 93 K HN 0.432 nan 8.250 nan 0.000 0.482 94 D N -0.512 119.765 120.400 -0.205 0.000 2.398 94 D HA 0.034 4.675 4.640 0.001 0.000 0.210 94 D C 0.528 176.904 176.300 0.126 0.000 1.094 94 D CA -0.054 53.931 54.000 -0.025 0.000 0.839 94 D CB -0.070 40.756 40.800 0.043 0.000 0.963 94 D HN 0.498 nan 8.370 nan 0.000 0.506 95 W N -0.750 120.570 121.300 0.033 0.000 3.025 95 W HA 0.691 5.352 4.660 0.002 0.000 0.343 95 W C -2.179 174.352 176.519 0.021 0.000 1.246 95 W CA -1.343 56.028 57.345 0.043 0.000 1.178 95 W CB 0.949 30.447 29.460 0.063 0.000 1.463 95 W HN -0.252 nan 8.180 nan 0.000 0.578 96 V N 1.475 121.713 119.914 0.540 0.000 2.808 96 V HA 0.740 4.861 4.120 0.001 0.000 0.308 96 V C -0.478 175.858 176.094 0.404 0.000 1.099 96 V CA -0.436 62.076 62.300 0.354 0.000 0.920 96 V CB 1.409 33.313 31.823 0.136 0.000 1.014 96 V HN 0.995 nan 8.190 nan 0.000 0.425 97 A N 5.725 128.755 122.820 0.350 0.000 2.440 97 A HA 0.634 4.954 4.320 0.001 0.000 0.251 97 A C 0.406 178.071 177.584 0.135 0.000 1.089 97 A CA -0.055 52.108 52.037 0.209 0.000 0.779 97 A CB 0.537 19.600 19.000 0.105 0.000 1.022 97 A HN 1.019 nan 8.150 nan 0.000 0.492 98 L N 1.399 122.695 121.223 0.122 0.000 2.526 98 L HA 0.205 4.546 4.340 0.001 0.000 0.210 98 L C 0.905 177.834 176.870 0.099 0.000 1.048 98 L CA 0.898 55.794 54.840 0.093 0.000 0.852 98 L CB 0.086 42.201 42.059 0.092 0.000 1.128 98 L HN 0.881 nan 8.230 nan 0.000 0.482 99 S N -1.413 114.362 115.700 0.126 0.000 2.643 99 S HA 0.765 5.236 4.470 0.001 0.000 0.270 99 S C -0.665 174.008 174.600 0.122 0.000 1.166 99 S CA -0.278 57.992 58.200 0.117 0.000 0.815 99 S CB 1.845 65.070 63.200 0.042 0.000 1.139 99 S HN 0.062 nan 8.310 nan 0.000 0.472 100 G N -0.288 108.545 108.800 0.055 0.000 2.642 100 G HA2 0.734 4.695 3.960 0.001 0.000 0.293 100 G HA3 0.734 4.695 3.960 0.001 0.000 0.293 100 G C -1.707 173.190 174.900 -0.006 0.000 1.341 100 G CA -1.027 43.992 45.100 -0.135 0.000 0.916 100 G HN 0.719 nan 8.290 nan 0.000 0.474 101 R N -0.060 120.401 120.500 -0.065 0.000 2.561 101 R HA 0.632 4.973 4.340 0.001 0.000 0.297 101 R C -0.775 175.578 176.300 0.088 0.000 0.969 101 R CA -0.617 55.547 56.100 0.107 0.000 0.879 101 R CB 2.249 32.593 30.300 0.073 0.000 1.178 101 R HN 0.522 nan 8.270 nan 0.000 0.445 102 S N 1.907 117.740 115.700 0.221 0.000 2.501 102 S HA 0.426 4.897 4.470 0.001 0.000 0.301 102 S C -0.281 174.415 174.600 0.159 0.000 1.096 102 S CA -0.881 57.407 58.200 0.146 0.000 1.063 102 S CB 0.889 64.186 63.200 0.160 0.000 1.042 102 S HN 0.415 nan 8.310 nan 0.000 0.494 103 R N 1.912 122.458 120.500 0.077 0.000 2.543 103 R HA 0.426 4.767 4.340 0.001 0.000 0.277 103 R C -0.080 176.191 176.300 -0.048 0.000 1.074 103 R CA -0.156 55.967 56.100 0.037 0.000 1.076 103 R CB 0.759 31.074 30.300 0.025 0.000 0.993 103 R HN 0.600 nan 8.270 nan 0.000 0.459 104 V N -1.195 118.643 119.914 -0.127 0.000 3.188 104 V HA 0.529 4.650 4.120 0.001 0.000 0.305 104 V C -0.595 175.361 176.094 -0.231 0.000 1.232 104 V CA -1.061 61.043 62.300 -0.326 0.000 1.043 104 V CB 2.355 33.854 31.823 -0.540 0.000 1.068 104 V HN 0.334 nan 8.190 nan 0.000 0.439 105 V N 2.311 122.072 119.914 -0.254 0.000 2.347 105 V HA 0.512 4.632 4.120 0.001 0.000 0.280 105 V C 0.074 176.113 176.094 -0.092 0.000 1.021 105 V CA -0.454 61.735 62.300 -0.185 0.000 0.847 105 V CB 1.357 33.056 31.823 -0.206 0.000 0.990 105 V HN 0.884 nan 8.190 nan 0.000 0.444 106 V N 8.133 128.002 119.914 -0.074 0.000 2.465 106 V HA 0.677 4.798 4.120 0.001 0.000 0.279 106 V C -0.757 175.402 176.094 0.108 0.000 1.045 106 V CA -0.104 62.174 62.300 -0.036 0.000 0.938 106 V CB 1.194 32.987 31.823 -0.050 0.000 0.986 106 V HN 0.841 nan 8.190 nan 0.000 0.467 107 Y N 2.918 123.192 120.300 -0.044 0.000 2.609 107 Y HA 0.683 5.234 4.550 0.002 0.000 0.342 107 Y C -0.687 175.255 175.900 0.070 0.000 1.058 107 Y CA -2.097 56.020 58.100 0.027 0.000 1.055 107 Y CB 1.083 39.581 38.460 0.064 0.000 1.292 107 Y HN 0.529 nan 8.280 nan 0.000 0.476 108 D N 1.345 121.837 120.400 0.154 0.000 2.336 108 D HA 0.117 4.758 4.640 0.001 0.000 0.249 108 D C 1.111 177.484 176.300 0.123 0.000 1.213 108 D CA 0.301 54.354 54.000 0.088 0.000 0.870 108 D CB 1.413 42.274 40.800 0.102 0.000 1.076 108 D HN 0.800 nan 8.370 nan 0.000 0.483 109 T N 1.540 116.109 114.554 0.026 0.000 3.051 109 T HA -0.091 4.260 4.350 0.001 0.000 0.269 109 T C 1.700 176.473 174.700 0.122 0.000 1.127 109 T CA 0.720 62.873 62.100 0.089 0.000 1.107 109 T CB 0.070 68.963 68.868 0.041 0.000 0.898 109 T HN 0.317 nan 8.240 nan 0.000 0.517 110 R N 0.907 121.467 120.500 0.100 0.000 2.075 110 R HA 0.143 4.484 4.340 0.001 0.000 0.226 110 R C 1.794 178.136 176.300 0.070 0.000 1.114 110 R CA 1.023 57.164 56.100 0.067 0.000 0.972 110 R CB -0.023 30.287 30.300 0.017 0.000 0.869 110 R HN 0.254 nan 8.270 nan 0.000 0.437 111 K N -0.396 120.056 120.400 0.086 0.000 2.374 111 K HA 0.298 4.619 4.320 0.001 0.000 0.196 111 K C -0.196 176.473 176.600 0.114 0.000 1.023 111 K CA 0.242 56.577 56.287 0.080 0.000 1.103 111 K CB 0.666 33.206 32.500 0.067 0.000 0.848 111 K HN -0.001 nan 8.250 nan 0.000 0.528 112 L N -1.820 119.512 121.223 0.182 0.000 2.630 112 L HA 0.450 4.791 4.340 0.001 0.000 0.258 112 L C -0.930 176.102 176.870 0.270 0.000 1.072 112 L CA -0.945 54.029 54.840 0.223 0.000 0.885 112 L CB 2.270 44.518 42.059 0.314 0.000 1.502 112 L HN -0.146 nan 8.230 nan 0.000 0.406 113 S N -0.973 114.837 115.700 0.183 0.000 2.595 113 S HA 0.286 4.757 4.470 0.001 0.000 0.281 113 S C 0.305 174.920 174.600 0.024 0.000 1.117 113 S CA -0.408 57.895 58.200 0.171 0.000 0.873 113 S CB 1.896 65.158 63.200 0.104 0.000 1.108 113 S HN 0.708 nan 8.310 nan 0.000 0.477 114 E N 1.852 122.091 120.200 0.064 0.000 2.023 114 E HA -0.127 4.223 4.350 0.001 0.000 0.196 114 E C 0.266 176.844 176.600 -0.036 0.000 1.003 114 E CA 1.681 58.060 56.400 -0.034 0.000 0.809 114 E CB -0.441 29.308 29.700 0.083 0.000 0.755 114 E HN 0.697 nan 8.360 nan 0.000 0.449 115 K N 0.860 121.270 120.400 0.016 0.000 2.286 115 K HA 0.014 4.335 4.320 0.001 0.000 0.256 115 K C 0.517 177.126 176.600 0.015 0.000 0.999 115 K CA 0.799 57.096 56.287 0.018 0.000 0.908 115 K CB 0.256 32.772 32.500 0.026 0.000 0.981 115 K HN 0.190 nan 8.250 nan 0.000 0.500 116 D N -3.021 117.392 120.400 0.022 0.000 2.705 116 D HA -0.235 4.406 4.640 0.001 0.000 0.187 116 D C -0.511 175.852 176.300 0.105 0.000 1.015 116 D CA 1.227 55.251 54.000 0.040 0.000 1.030 116 D CB -1.261 39.552 40.800 0.022 0.000 1.100 116 D HN 0.333 nan 8.370 nan 0.000 0.439 117 L N 1.193 122.464 121.223 0.079 0.000 2.436 117 L HA 0.365 4.706 4.340 0.001 0.000 0.265 117 L C 0.711 177.613 176.870 0.053 0.000 1.168 117 L CA -0.040 54.881 54.840 0.135 0.000 0.815 117 L CB 0.656 42.688 42.059 -0.045 0.000 1.109 117 L HN 0.032 nan 8.230 nan 0.000 0.462 118 E N 2.539 122.693 120.200 -0.078 0.000 2.392 118 E HA -0.010 4.341 4.350 0.001 0.000 0.264 118 E C 0.525 177.043 176.600 -0.136 0.000 1.024 118 E CA 0.153 56.385 56.400 -0.280 0.000 0.903 118 E CB 0.459 29.578 29.700 -0.968 0.000 0.963 118 E HN 0.413 nan 8.360 nan 0.000 0.432 119 K N 0.616 120.953 120.400 -0.106 0.000 2.228 119 K HA -0.003 4.318 4.320 0.001 0.000 0.202 119 K C 0.895 177.470 176.600 -0.040 0.000 1.051 119 K CA 0.449 56.705 56.287 -0.052 0.000 0.960 119 K CB 0.315 32.768 32.500 -0.079 0.000 0.743 119 K HN 0.214 nan 8.250 nan 0.000 0.458 120 S N -0.310 115.333 115.700 -0.095 0.000 2.536 120 S HA 0.166 4.637 4.470 0.001 0.000 0.287 120 S C 0.464 175.007 174.600 -0.094 0.000 1.101 120 S CA -0.784 57.370 58.200 -0.077 0.000 0.950 120 S CB 2.056 65.205 63.200 -0.084 0.000 1.056 120 S HN -0.061 nan 8.310 nan 0.000 0.481 121 V N 5.886 125.798 119.914 -0.003 0.000 2.759 121 V HA -0.014 4.107 4.120 0.001 0.000 0.256 121 V C 1.762 177.993 176.094 0.229 0.000 1.080 121 V CA 1.762 64.184 62.300 0.203 0.000 1.101 121 V CB -0.676 31.206 31.823 0.098 0.000 0.698 121 V HN 0.873 nan 8.190 nan 0.000 0.477 122 L N 0.192 121.385 121.223 -0.050 0.000 2.201 122 L HA -0.093 4.248 4.340 0.001 0.000 0.212 122 L C 2.017 179.012 176.870 0.209 0.000 1.105 122 L CA 1.095 55.968 54.840 0.054 0.000 0.775 122 L CB -0.704 41.303 42.059 -0.085 0.000 0.913 122 L HN 0.368 nan 8.230 nan 0.000 0.440 123 N N -0.823 117.873 118.700 -0.006 0.000 2.571 123 N HA -0.126 4.615 4.740 0.001 0.000 0.189 123 N C 1.387 176.787 175.510 -0.183 0.000 1.154 123 N CA 0.823 53.815 53.050 -0.097 0.000 0.907 123 N CB 0.003 38.371 38.487 -0.199 0.000 0.977 123 N HN 0.388 nan 8.380 nan 0.000 0.449 124 Y N 0.776 121.064 120.300 -0.019 0.000 2.420 124 Y HA 0.188 4.739 4.550 0.002 0.000 0.292 124 Y C 1.604 177.512 175.900 0.013 0.000 1.119 124 Y CA -0.081 57.871 58.100 -0.246 0.000 1.229 124 Y CB -0.128 38.145 38.460 -0.312 0.000 1.026 124 Y HN -0.073 nan 8.280 nan 0.000 0.554 125 A N 1.260 124.213 122.820 0.221 0.000 3.004 125 A HA 0.343 4.663 4.320 0.001 0.000 0.252 125 A C 0.315 178.097 177.584 0.330 0.000 1.802 125 A CA 0.613 52.768 52.037 0.196 0.000 1.424 125 A CB -1.610 17.442 19.000 0.086 0.000 1.005 125 A HN 0.282 nan 8.150 nan 0.000 0.631 126 T N -3.963 110.776 114.554 0.308 0.000 2.883 126 T HA 0.565 4.916 4.350 0.001 0.000 0.301 126 T C -2.601 171.817 174.700 -0.471 0.000 1.158 126 T CA -1.563 60.549 62.100 0.019 0.000 1.007 126 T CB 1.759 70.672 68.868 0.075 0.000 1.186 126 T HN -0.079 nan 8.240 nan 0.000 0.499 127 P HA -0.090 nan 4.420 nan 0.000 0.218 127 P C 1.462 178.560 177.300 -0.338 0.000 1.148 127 P CA 0.979 63.553 63.100 -0.876 0.000 0.822 127 P CB 0.118 31.482 31.700 -0.560 0.000 0.784 128 K N -1.325 118.948 120.400 -0.211 0.000 2.218 128 K HA -0.168 4.153 4.320 0.001 0.000 0.205 128 K C 0.688 177.080 176.600 -0.348 0.000 1.046 128 K CA 1.319 57.474 56.287 -0.220 0.000 0.933 128 K CB -0.377 32.030 32.500 -0.156 0.000 0.728 128 K HN 0.203 nan 8.250 nan 0.000 0.454 129 W N 1.688 122.963 121.300 -0.043 0.000 3.102 129 W HA 0.204 4.865 4.660 0.001 0.000 0.401 129 W C -0.169 176.394 176.519 0.073 0.000 1.070 129 W CA -0.796 56.584 57.345 0.059 0.000 1.921 129 W CB 0.393 29.952 29.460 0.164 0.000 1.118 129 W HN -0.168 nan 8.180 nan 0.000 0.647 130 K N 2.042 122.513 120.400 0.119 0.000 2.437 130 K HA -0.125 4.196 4.320 0.001 0.000 0.277 130 K C 0.871 177.554 176.600 0.138 0.000 1.073 130 K CA 0.856 57.237 56.287 0.156 0.000 1.105 130 K CB -0.395 32.145 32.500 0.066 0.000 0.881 130 K HN 0.150 nan 8.250 nan 0.000 0.475 131 N N 2.900 121.705 118.700 0.176 0.000 2.753 131 N HA -0.234 4.507 4.740 0.001 0.000 0.251 131 N C -0.127 175.480 175.510 0.162 0.000 1.097 131 N CA 1.441 54.573 53.050 0.137 0.000 0.786 131 N CB -0.575 37.961 38.487 0.081 0.000 1.137 131 N HN 0.704 nan 8.380 nan 0.000 0.566 132 R N -0.585 120.063 120.500 0.246 0.000 2.344 132 R HA 0.285 4.626 4.340 0.001 0.000 0.209 132 R C 0.282 176.866 176.300 0.473 0.000 0.886 132 R CA -0.100 56.187 56.100 0.311 0.000 1.040 132 R CB 0.797 31.226 30.300 0.216 0.000 1.114 132 R HN 0.094 nan 8.270 nan 0.000 0.547 133 I N 0.881 121.719 120.570 0.447 0.000 2.389 133 I HA 0.430 4.601 4.170 0.001 0.000 0.288 133 I C -0.219 176.030 176.117 0.221 0.000 0.999 133 I CA -0.718 60.740 61.300 0.263 0.000 1.129 133 I CB 1.505 39.582 38.000 0.129 0.000 1.288 133 I HN 0.034 nan 8.210 nan 0.000 0.444 134 G N 6.218 115.126 108.800 0.180 0.000 2.461 134 G HA2 0.626 4.587 3.960 0.001 0.000 0.329 134 G HA3 0.626 4.587 3.960 0.001 0.000 0.329 134 G C -1.595 173.435 174.900 0.217 0.000 1.170 134 G CA -0.382 44.879 45.100 0.269 0.000 0.935 134 G HN 0.696 nan 8.290 nan 0.000 0.492 135 Y N -2.710 117.592 120.300 0.002 0.000 2.725 135 Y HA 0.645 5.196 4.550 0.002 0.000 0.333 135 Y C -1.150 174.572 175.900 -0.297 0.000 1.242 135 Y CA -1.658 56.313 58.100 -0.215 0.000 1.059 135 Y CB 1.357 39.587 38.460 -0.383 0.000 1.306 135 Y HN 0.432 nan 8.280 nan 0.000 0.454 136 V N 2.374 122.018 119.914 -0.450 0.000 2.315 136 V HA 0.276 4.397 4.120 0.001 0.000 0.265 136 V C -1.904 173.827 176.094 -0.606 0.000 1.019 136 V CA -1.362 60.677 62.300 -0.434 0.000 0.824 136 V CB 0.959 32.650 31.823 -0.221 0.000 1.072 136 V HN 0.798 nan 8.190 nan 0.000 0.448 137 P HA -0.151 nan 4.420 nan 0.000 0.223 137 P C 1.202 178.522 177.300 0.032 0.000 1.144 137 P CA 1.577 64.512 63.100 -0.275 0.000 0.783 137 P CB 0.161 31.856 31.700 -0.008 0.000 0.771 138 T N -4.938 109.596 114.554 -0.033 0.000 3.086 138 T HA 0.113 4.464 4.350 0.001 0.000 0.250 138 T C 0.937 175.677 174.700 0.067 0.000 1.074 138 T CA -0.242 61.877 62.100 0.031 0.000 0.988 138 T CB -0.539 68.322 68.868 -0.010 0.000 0.988 138 T HN 0.025 nan 8.240 nan 0.000 0.530 139 S N 0.191 115.941 115.700 0.083 0.000 2.576 139 S HA 0.497 4.968 4.470 0.001 0.000 0.276 139 S C 1.741 176.452 174.600 0.185 0.000 1.339 139 S CA -0.088 58.187 58.200 0.125 0.000 1.039 139 S CB 0.720 63.992 63.200 0.120 0.000 0.902 139 S HN 0.423 nan 8.310 nan 0.000 0.516 140 G N 2.816 111.705 108.800 0.147 0.000 2.408 140 G HA2 -0.017 3.944 3.960 0.001 0.000 0.217 140 G HA3 -0.017 3.944 3.960 0.001 0.000 0.217 140 G C 1.548 176.536 174.900 0.147 0.000 1.150 140 G CA 0.677 45.855 45.100 0.132 0.000 0.776 140 G HN 1.006 nan 8.290 nan 0.000 0.542 141 A N 0.133 123.057 122.820 0.174 0.000 2.019 141 A HA 0.105 4.425 4.320 0.001 0.000 0.219 141 A C 2.098 179.800 177.584 0.198 0.000 1.164 141 A CA 1.314 53.454 52.037 0.170 0.000 0.644 141 A CB -0.458 18.659 19.000 0.196 0.000 0.805 141 A HN 0.356 nan 8.150 nan 0.000 0.449 142 F N -0.177 119.830 119.950 0.095 0.000 2.206 142 F HA -0.050 4.478 4.527 0.001 0.000 0.298 142 F C 1.785 177.656 175.800 0.118 0.000 1.090 142 F CA 1.358 59.432 58.000 0.124 0.000 1.323 142 F CB -0.223 38.851 39.000 0.124 0.000 1.028 142 F HN 0.209 nan 8.300 nan 0.000 0.492 143 L N 0.470 121.775 121.223 0.137 0.000 2.093 143 L HA -0.140 4.201 4.340 0.001 0.000 0.208 143 L C 2.173 179.026 176.870 -0.027 0.000 1.085 143 L CA 1.756 56.616 54.840 0.032 0.000 0.755 143 L CB -0.804 41.306 42.059 0.084 0.000 0.904 143 L HN 0.005 nan 8.230 nan 0.000 0.435 144 E N -0.731 119.473 120.200 0.007 0.000 2.204 144 E HA -0.234 4.117 4.350 0.001 0.000 0.194 144 E C 2.031 178.595 176.600 -0.061 0.000 0.989 144 E CA 0.830 57.224 56.400 -0.011 0.000 0.824 144 E CB -0.173 29.539 29.700 0.020 0.000 0.756 144 E HN 0.574 nan 8.360 nan 0.000 0.477 145 Q N 0.913 120.656 119.800 -0.095 0.000 2.083 145 Q HA -0.038 4.303 4.340 0.001 0.000 0.198 145 Q C 2.092 177.941 176.000 -0.253 0.000 0.969 145 Q CA 1.053 56.753 55.803 -0.171 0.000 0.838 145 Q CB -0.242 28.403 28.738 -0.155 0.000 0.900 145 Q HN 0.287 nan 8.270 nan 0.000 0.436 146 I N -0.586 119.838 120.570 -0.243 0.000 2.099 146 I HA -0.300 3.871 4.170 0.001 0.000 0.239 146 I C 2.129 178.149 176.117 -0.161 0.000 1.066 146 I CA 1.149 62.333 61.300 -0.194 0.000 1.324 146 I CB -0.559 37.338 38.000 -0.171 0.000 1.037 146 I HN 0.063 nan 8.210 nan 0.000 0.401 147 V N 1.231 121.073 119.914 -0.119 0.000 2.278 147 V HA -0.400 3.721 4.120 0.001 0.000 0.251 147 V C 2.718 178.770 176.094 -0.070 0.000 1.062 147 V CA 2.327 64.583 62.300 -0.072 0.000 1.038 147 V CB -1.123 30.680 31.823 -0.033 0.000 0.646 147 V HN 0.567 nan 8.190 nan 0.000 0.447 148 A N -0.484 122.280 122.820 -0.093 0.000 1.902 148 A HA -0.171 4.150 4.320 0.001 0.000 0.217 148 A C 2.163 179.674 177.584 -0.121 0.000 1.181 148 A CA 1.989 53.971 52.037 -0.092 0.000 0.623 148 A CB -0.547 18.391 19.000 -0.102 0.000 0.818 148 A HN 0.530 nan 8.150 nan 0.000 0.443 149 I N -0.418 120.038 120.570 -0.191 0.000 2.286 149 I HA -0.210 3.960 4.170 0.001 0.000 0.248 149 I C 2.288 178.331 176.117 -0.124 0.000 1.115 149 I CA 1.000 62.170 61.300 -0.217 0.000 1.392 149 I CB -0.265 37.527 38.000 -0.347 0.000 1.065 149 I HN 0.154 nan 8.210 nan 0.000 0.418 150 V N 0.894 120.755 119.914 -0.089 0.000 2.358 150 V HA -0.259 3.862 4.120 0.001 0.000 0.246 150 V C 2.370 178.463 176.094 -0.003 0.000 1.047 150 V CA 1.794 64.080 62.300 -0.023 0.000 1.035 150 V CB -0.584 31.244 31.823 0.008 0.000 0.658 150 V HN 0.388 nan 8.190 nan 0.000 0.452 151 K N -0.375 120.016 120.400 -0.013 0.000 2.155 151 K HA -0.010 4.311 4.320 0.001 0.000 0.203 151 K C 1.952 178.542 176.600 -0.016 0.000 1.052 151 K CA 1.135 57.419 56.287 -0.004 0.000 0.948 151 K CB -0.104 32.395 32.500 -0.002 0.000 0.728 151 K HN 0.369 nan 8.250 nan 0.000 0.448 152 L N 0.050 121.250 121.223 -0.039 0.000 2.298 152 L HA 0.013 4.354 4.340 0.001 0.000 0.209 152 L C 1.828 178.672 176.870 -0.044 0.000 1.084 152 L CA 0.612 55.426 54.840 -0.043 0.000 0.816 152 L CB 0.185 42.207 42.059 -0.061 0.000 0.967 152 L HN -0.070 nan 8.230 nan 0.000 0.460 153 K N -0.238 120.130 120.400 -0.054 0.000 2.425 153 K HA 0.401 4.722 4.320 0.001 0.000 0.201 153 K C 0.490 177.076 176.600 -0.024 0.000 1.128 153 K CA 0.702 56.961 56.287 -0.047 0.000 1.000 153 K CB 1.512 33.966 32.500 -0.077 0.000 0.961 153 K HN 0.188 nan 8.250 nan 0.000 0.555 154 G N 1.805 110.598 108.800 -0.012 0.000 2.629 154 G HA2 -0.197 3.763 3.960 0.001 0.000 0.686 154 G HA3 -0.197 3.763 3.960 0.001 0.000 0.686 154 G C 0.321 175.237 174.900 0.026 0.000 1.232 154 G CA -0.081 45.026 45.100 0.012 0.000 0.803 154 G HN 0.081 nan 8.290 nan 0.000 0.638 155 E N 0.214 120.452 120.200 0.064 0.000 2.153 155 E HA -0.061 4.290 4.350 0.001 0.000 0.194 155 E C 2.632 179.266 176.600 0.056 0.000 0.988 155 E CA 1.965 58.420 56.400 0.091 0.000 0.811 155 E CB -0.194 29.611 29.700 0.174 0.000 0.746 155 E HN 1.049 nan 8.360 nan 0.000 0.466 156 A N 1.201 124.047 122.820 0.044 0.000 1.898 156 A HA -0.061 4.260 4.320 0.001 0.000 0.216 156 A C 2.398 180.005 177.584 0.038 0.000 1.181 156 A CA 1.625 53.685 52.037 0.039 0.000 0.620 156 A CB -0.682 18.337 19.000 0.031 0.000 0.819 156 A HN 0.410 nan 8.150 nan 0.000 0.442 157 A N -0.041 122.793 122.820 0.025 0.000 1.902 157 A HA 0.148 4.469 4.320 0.001 0.000 0.217 157 A C 2.507 180.120 177.584 0.048 0.000 1.181 157 A CA 2.125 54.174 52.037 0.021 0.000 0.623 157 A CB -1.027 17.960 19.000 -0.020 0.000 0.818 157 A HN 1.020 nan 8.150 nan 0.000 0.443 158 A N -0.508 122.328 122.820 0.027 0.000 1.858 158 A HA -0.073 4.248 4.320 0.001 0.000 0.216 158 A C 2.122 179.776 177.584 0.118 0.000 1.190 158 A CA 1.809 53.878 52.037 0.054 0.000 0.617 158 A CB -0.722 18.268 19.000 -0.018 0.000 0.827 158 A HN 0.660 nan 8.150 nan 0.000 0.443 159 L N 0.007 121.270 121.223 0.066 0.000 2.131 159 L HA -0.115 4.226 4.340 0.001 0.000 0.210 159 L C 2.285 179.194 176.870 0.064 0.000 1.092 159 L CA 2.504 57.375 54.840 0.053 0.000 0.759 159 L CB -0.563 41.518 42.059 0.036 0.000 0.903 159 L HN 0.524 nan 8.230 nan 0.000 0.435 160 K N -1.716 118.737 120.400 0.088 0.000 2.025 160 K HA -0.267 4.054 4.320 0.001 0.000 0.207 160 K C 2.144 178.825 176.600 0.135 0.000 1.049 160 K CA 1.740 58.082 56.287 0.092 0.000 0.933 160 K CB -0.581 31.977 32.500 0.096 0.000 0.714 160 K HN 0.407 nan 8.250 nan 0.000 0.438 161 W N 1.738 123.021 121.300 -0.029 0.000 2.335 161 W HA -0.184 4.477 4.660 0.001 0.000 0.311 161 W C 1.543 178.028 176.519 -0.056 0.000 1.213 161 W CA 1.495 58.819 57.345 -0.034 0.000 1.274 161 W CB -0.352 29.075 29.460 -0.056 0.000 1.148 161 W HN 0.038 nan 8.180 nan 0.000 0.498 162 L N 0.318 121.527 121.223 -0.024 0.000 2.093 162 L HA -0.198 4.143 4.340 0.001 0.000 0.208 162 L C 2.492 179.236 176.870 -0.211 0.000 1.085 162 L CA 1.524 56.236 54.840 -0.214 0.000 0.755 162 L CB -0.797 41.227 42.059 -0.059 0.000 0.904 162 L HN -0.060 nan 8.230 nan 0.000 0.435 163 K N -0.196 120.134 120.400 -0.118 0.000 2.155 163 K HA -0.074 4.247 4.320 0.001 0.000 0.203 163 K C 2.095 178.574 176.600 -0.203 0.000 1.052 163 K CA 1.094 57.304 56.287 -0.128 0.000 0.948 163 K CB -0.271 32.187 32.500 -0.069 0.000 0.728 163 K HN 0.361 nan 8.250 nan 0.000 0.448 164 G N 1.464 110.164 108.800 -0.166 0.000 2.402 164 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 164 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 164 G C 1.493 176.250 174.900 -0.238 0.000 1.162 164 G CA 0.358 45.370 45.100 -0.146 0.000 0.777 164 G HN 0.072 nan 8.290 nan 0.000 0.539 165 L N 0.187 121.179 121.223 -0.386 0.000 2.017 165 L HA -0.058 4.283 4.340 0.001 0.000 0.208 165 L C 2.817 179.460 176.870 -0.378 0.000 1.073 165 L CA 1.641 56.171 54.840 -0.517 0.000 0.745 165 L CB -0.302 41.144 42.059 -1.021 0.000 0.894 165 L HN 0.247 nan 8.230 nan 0.000 0.432 166 K N 0.341 120.545 120.400 -0.327 0.000 2.063 166 K HA -0.210 4.111 4.320 0.001 0.000 0.208 166 K C 1.934 178.445 176.600 -0.148 0.000 1.048 166 K CA 1.537 57.736 56.287 -0.146 0.000 0.928 166 K CB -0.055 32.367 32.500 -0.129 0.000 0.713 166 K HN 0.184 nan 8.250 nan 0.000 0.442 167 E N -0.875 119.140 120.200 -0.309 0.000 2.112 167 E HA -0.094 4.257 4.350 0.001 0.000 0.190 167 E C 1.831 178.217 176.600 -0.357 0.000 0.979 167 E CA 1.233 57.377 56.400 -0.425 0.000 0.814 167 E CB -0.029 29.234 29.700 -0.728 0.000 0.762 167 E HN 0.578 nan 8.360 nan 0.000 0.460 168 Y N -0.153 120.158 120.300 0.018 0.000 2.535 168 Y HA 0.289 4.840 4.550 0.001 0.000 0.266 168 Y C 1.594 177.551 175.900 0.095 0.000 1.088 168 Y CA -0.205 57.930 58.100 0.059 0.000 1.285 168 Y CB 0.483 38.994 38.460 0.085 0.000 1.166 168 Y HN -0.089 nan 8.280 nan 0.000 0.525 169 G N 0.859 109.785 108.800 0.210 0.000 2.522 169 G HA2 0.461 4.421 3.960 0.001 0.000 0.304 169 G HA3 0.461 4.421 3.960 0.001 0.000 0.304 169 G C -0.975 174.065 174.900 0.233 0.000 1.210 169 G CA -0.683 44.572 45.100 0.258 0.000 0.960 169 G HN -0.029 nan 8.290 nan 0.000 0.497 170 K N 1.494 121.976 120.400 0.136 0.000 2.274 170 K HA 0.359 4.680 4.320 0.001 0.000 0.262 170 K C -2.473 173.728 176.600 -0.664 0.000 0.961 170 K CA -1.525 54.645 56.287 -0.195 0.000 0.833 170 K CB 2.561 34.934 32.500 -0.212 0.000 1.102 170 K HN 0.303 nan 8.250 nan 0.000 0.436 171 P HA 0.181 nan 4.420 nan 0.000 0.282 171 P C -1.371 175.291 177.300 -1.064 0.000 1.249 171 P CA -0.326 61.984 63.100 -1.318 0.000 0.806 171 P CB 0.730 31.864 31.700 -0.943 0.000 0.984 172 Y N -0.062 119.902 120.300 -0.561 0.000 2.499 172 Y HA 0.434 4.985 4.550 0.001 0.000 0.347 172 Y C 1.612 177.333 175.900 -0.299 0.000 0.987 172 Y CA -0.699 57.192 58.100 -0.348 0.000 1.044 172 Y CB 1.731 40.009 38.460 -0.303 0.000 1.245 172 Y HN 0.410 nan 8.280 nan 0.000 0.461 173 A N 2.396 125.172 122.820 -0.074 0.000 1.933 173 A HA -0.053 4.267 4.320 0.001 0.000 0.218 173 A C 0.614 178.150 177.584 -0.081 0.000 1.175 173 A CA 1.569 53.554 52.037 -0.087 0.000 0.628 173 A CB -0.309 18.654 19.000 -0.063 0.000 0.814 173 A HN 0.607 nan 8.150 nan 0.000 0.444 174 K N -2.774 117.576 120.400 -0.083 0.000 2.548 174 K HA 0.307 4.628 4.320 0.001 0.000 0.282 174 K C -0.461 176.010 176.600 -0.216 0.000 1.006 174 K CA -0.196 56.020 56.287 -0.120 0.000 0.892 174 K CB 0.343 32.792 32.500 -0.086 0.000 1.499 174 K HN 0.009 nan 8.250 nan 0.000 0.433 175 N N 0.452 118.953 118.700 -0.332 0.000 2.149 175 N HA -0.223 4.518 4.740 0.001 0.000 0.188 175 N C 1.588 176.712 175.510 -0.643 0.000 1.019 175 N CA 2.281 54.967 53.050 -0.607 0.000 0.857 175 N CB -0.079 37.725 38.487 -1.138 0.000 0.997 175 N HN 0.716 nan 8.380 nan 0.000 0.426 176 S N 0.095 115.497 115.700 -0.497 0.000 2.382 176 S HA -0.090 4.380 4.470 0.001 0.000 0.228 176 S C 1.992 176.419 174.600 -0.287 0.000 1.027 176 S CA 0.956 58.967 58.200 -0.315 0.000 0.991 176 S CB -0.619 62.510 63.200 -0.119 0.000 0.823 176 S HN 0.068 nan 8.310 nan 0.000 0.469 177 V N 2.178 121.941 119.914 -0.252 0.000 2.488 177 V HA 0.049 4.170 4.120 0.001 0.000 0.246 177 V C 3.097 178.934 176.094 -0.428 0.000 1.046 177 V CA 1.286 63.450 62.300 -0.227 0.000 1.053 177 V CB -1.358 30.410 31.823 -0.093 0.000 0.679 177 V HN 0.647 nan 8.190 nan 0.000 0.458 178 A N 0.103 122.602 122.820 -0.535 0.000 1.877 178 A HA -0.197 4.124 4.320 0.001 0.000 0.216 178 A C 2.161 179.356 177.584 -0.650 0.000 1.186 178 A CA 2.079 53.572 52.037 -0.906 0.000 0.620 178 A CB -0.604 18.070 19.000 -0.544 0.000 0.822 178 A HN 0.424 nan 8.150 nan 0.000 0.443 179 L N 0.671 121.615 121.223 -0.464 0.000 1.989 179 L HA -0.269 4.072 4.340 0.001 0.000 0.211 179 L C 2.814 179.461 176.870 -0.371 0.000 1.071 179 L CA 2.823 57.439 54.840 -0.372 0.000 0.749 179 L CB -0.913 40.924 42.059 -0.370 0.000 0.890 179 L HN 0.674 nan 8.230 nan 0.000 0.431 180 Q N -0.849 118.720 119.800 -0.384 0.000 2.234 180 Q HA -0.170 4.171 4.340 0.001 0.000 0.206 180 Q C 1.998 177.858 176.000 -0.233 0.000 0.980 180 Q CA 1.514 57.130 55.803 -0.311 0.000 0.869 180 Q CB -0.749 27.842 28.738 -0.244 0.000 0.912 180 Q HN 0.568 nan 8.270 nan 0.000 0.436 181 A N 1.152 123.788 122.820 -0.307 0.000 1.969 181 A HA -0.051 4.270 4.320 0.001 0.000 0.218 181 A C 2.306 179.792 177.584 -0.163 0.000 1.169 181 A CA 1.214 53.104 52.037 -0.245 0.000 0.635 181 A CB -0.415 18.316 19.000 -0.449 0.000 0.810 181 A HN 0.238 nan 8.150 nan 0.000 0.445 182 V N -0.014 119.788 119.914 -0.186 0.000 2.591 182 V HA -0.116 4.005 4.120 0.001 0.000 0.249 182 V C 2.221 178.297 176.094 -0.030 0.000 1.053 182 V CA 1.573 63.825 62.300 -0.080 0.000 1.068 182 V CB -0.614 31.167 31.823 -0.069 0.000 0.689 182 V HN 0.473 nan 8.190 nan 0.000 0.462 183 E N 0.699 120.865 120.200 -0.056 0.000 2.347 183 E HA -0.112 4.239 4.350 0.001 0.000 0.196 183 E C 1.316 177.944 176.600 0.047 0.000 1.008 183 E CA 0.719 57.141 56.400 0.036 0.000 0.852 183 E CB -0.177 29.500 29.700 -0.039 0.000 0.783 183 E HN 0.613 nan 8.360 nan 0.000 0.505 184 N N -0.542 118.147 118.700 -0.018 0.000 2.280 184 N HA 0.073 4.814 4.740 0.001 0.000 0.192 184 N C 0.592 176.084 175.510 -0.030 0.000 1.109 184 N CA 0.628 53.666 53.050 -0.021 0.000 0.855 184 N CB 0.962 39.433 38.487 -0.027 0.000 0.974 184 N HN 0.142 nan 8.380 nan 0.000 0.482 185 G N 0.924 109.710 108.800 -0.023 0.000 2.305 185 G HA2 -0.327 3.634 3.960 0.001 0.000 0.287 185 G HA3 -0.327 3.634 3.960 0.001 0.000 0.287 185 G C 0.580 175.480 174.900 0.001 0.000 1.036 185 G CA 0.571 45.663 45.100 -0.013 0.000 0.887 185 G HN 0.487 nan 8.290 nan 0.000 0.505 186 E N -1.238 118.966 120.200 0.005 0.000 2.400 186 E HA 0.413 4.764 4.350 0.001 0.000 0.195 186 E C 0.941 177.575 176.600 0.056 0.000 1.012 186 E CA 0.350 56.766 56.400 0.026 0.000 0.875 186 E CB 0.944 30.661 29.700 0.028 0.000 0.859 186 E HN 0.631 nan 8.360 nan 0.000 0.498 187 I N 0.422 121.026 120.570 0.057 0.000 2.722 187 I HA 0.038 4.209 4.170 0.001 0.000 0.292 187 I C -0.520 175.658 176.117 0.101 0.000 1.267 187 I CA -0.545 60.814 61.300 0.098 0.000 1.036 187 I CB 1.986 40.074 38.000 0.146 0.000 1.281 187 I HN -0.214 nan 8.210 nan 0.000 0.423 188 D N 5.265 125.754 120.400 0.148 0.000 2.117 188 D HA 0.023 4.664 4.640 0.001 0.000 0.197 188 D C 0.426 176.878 176.300 0.254 0.000 0.987 188 D CA 1.340 55.457 54.000 0.196 0.000 0.829 188 D CB 0.163 41.090 40.800 0.211 0.000 0.961 188 D HN 0.516 nan 8.370 nan 0.000 0.460 189 A N -0.828 122.144 122.820 0.255 0.000 2.609 189 A HA 0.758 5.079 4.320 0.001 0.000 0.291 189 A C -1.541 176.060 177.584 0.028 0.000 1.096 189 A CA -0.074 52.062 52.037 0.166 0.000 0.684 189 A CB 1.929 21.035 19.000 0.178 0.000 1.282 189 A HN 0.158 nan 8.150 nan 0.000 0.412 190 A N -0.001 122.779 122.820 -0.068 0.000 2.587 190 A HA 0.722 5.043 4.320 0.001 0.000 0.293 190 A C -1.956 175.539 177.584 -0.150 0.000 1.087 190 A CA -0.467 51.505 52.037 -0.108 0.000 0.692 190 A CB 1.062 19.971 19.000 -0.152 0.000 1.291 190 A HN 1.008 nan 8.150 nan 0.000 0.407 191 L N 1.681 122.844 121.223 -0.099 0.000 2.257 191 L HA 0.711 5.052 4.340 0.001 0.000 0.290 191 L C -0.171 176.686 176.870 -0.022 0.000 1.044 191 L CA 0.313 55.128 54.840 -0.043 0.000 0.810 191 L CB 0.154 42.277 42.059 0.106 0.000 1.193 191 L HN 0.647 nan 8.230 nan 0.000 0.425 192 I N 1.768 122.310 120.570 -0.046 0.000 3.434 192 I HA 0.349 4.520 4.170 0.001 0.000 0.317 192 I C -0.685 175.423 176.117 -0.014 0.000 1.230 192 I CA -1.084 60.175 61.300 -0.067 0.000 0.918 192 I CB 2.019 39.914 38.000 -0.175 0.000 1.337 192 I HN 0.361 nan 8.210 nan 0.000 0.482 193 N N 2.759 121.469 118.700 0.017 0.000 2.498 193 N HA 0.159 4.900 4.740 0.001 0.000 0.287 193 N C 0.541 176.033 175.510 -0.029 0.000 1.097 193 N CA -0.380 52.687 53.050 0.029 0.000 0.973 193 N CB 0.934 39.411 38.487 -0.016 0.000 1.153 193 N HN 0.642 nan 8.380 nan 0.000 0.472 194 N N 2.433 121.188 118.700 0.091 0.000 2.069 194 N HA -0.268 4.473 4.740 0.001 0.000 0.191 194 N C 1.392 177.066 175.510 0.274 0.000 1.031 194 N CA 1.793 54.974 53.050 0.219 0.000 0.852 194 N CB -0.751 38.030 38.487 0.490 0.000 1.018 194 N HN 0.746 nan 8.380 nan 0.000 0.423 195 Y N -1.113 119.324 120.300 0.228 0.000 2.556 195 Y HA -0.022 4.529 4.550 0.001 0.000 0.290 195 Y C 1.756 177.684 175.900 0.046 0.000 1.149 195 Y CA 0.291 58.438 58.100 0.077 0.000 1.329 195 Y CB -1.149 37.232 38.460 -0.133 0.000 0.975 195 Y HN -0.036 nan 8.280 nan 0.000 0.561 196 Y N -1.392 118.739 120.300 -0.281 0.000 2.206 196 Y HA -0.130 4.420 4.550 0.001 0.000 0.292 196 Y C 2.374 178.304 175.900 0.050 0.000 1.123 196 Y CA 1.179 59.196 58.100 -0.139 0.000 1.142 196 Y CB -0.691 37.623 38.460 -0.242 0.000 1.006 196 Y HN 0.310 nan 8.280 nan 0.000 0.518 197 W N 0.627 121.962 121.300 0.057 0.000 2.353 197 W HA -0.233 4.429 4.660 0.002 0.000 0.319 197 W C 2.313 178.872 176.519 0.067 0.000 1.207 197 W CA 2.516 59.868 57.345 0.011 0.000 1.291 197 W CB -0.798 28.578 29.460 -0.140 0.000 1.159 197 W HN 0.158 nan 8.180 nan 0.000 0.478 198 H N -0.392 118.988 119.070 0.516 0.000 2.321 198 H HA -0.228 4.329 4.556 0.001 0.000 0.295 198 H C 2.296 177.724 175.328 0.167 0.000 1.102 198 H CA 2.624 58.885 56.048 0.356 0.000 1.266 198 H CB -0.819 29.102 29.762 0.265 0.000 1.363 198 H HN 0.248 nan 8.280 nan 0.000 0.492 199 A N 0.170 123.136 122.820 0.243 0.000 1.972 199 A HA -0.177 4.144 4.320 0.001 0.000 0.219 199 A C 2.106 179.773 177.584 0.138 0.000 1.169 199 A CA 1.432 53.590 52.037 0.202 0.000 0.635 199 A CB -0.740 18.354 19.000 0.158 0.000 0.810 199 A HN 0.452 nan 8.150 nan 0.000 0.446 200 F N 0.795 120.692 119.950 -0.088 0.000 2.098 200 F HA 0.086 4.614 4.527 0.001 0.000 0.294 200 F C 2.526 178.164 175.800 -0.271 0.000 1.107 200 F CA 1.002 58.899 58.000 -0.172 0.000 1.234 200 F CB -0.645 38.215 39.000 -0.232 0.000 1.002 200 F HN 0.222 nan 8.300 nan 0.000 0.472 201 A N 0.551 123.075 122.820 -0.493 0.000 1.978 201 A HA -0.230 4.091 4.320 0.001 0.000 0.220 201 A C 2.348 179.725 177.584 -0.345 0.000 1.170 201 A CA 1.860 53.517 52.037 -0.634 0.000 0.636 201 A CB -0.906 17.459 19.000 -1.058 0.000 0.810 201 A HN 0.511 nan 8.150 nan 0.000 0.448 202 R N 0.444 120.852 120.500 -0.154 0.000 2.066 202 R HA -0.187 4.154 4.340 0.001 0.000 0.232 202 R C 2.163 178.388 176.300 -0.125 0.000 1.131 202 R CA 1.889 57.950 56.100 -0.066 0.000 0.955 202 R CB -0.356 29.999 30.300 0.092 0.000 0.851 202 R HN 0.763 nan 8.270 nan 0.000 0.432 203 E N 0.051 120.161 120.200 -0.148 0.000 2.107 203 E HA -0.149 4.202 4.350 0.001 0.000 0.191 203 E C 1.512 177.965 176.600 -0.244 0.000 0.982 203 E CA 0.810 57.116 56.400 -0.157 0.000 0.809 203 E CB 0.027 29.657 29.700 -0.117 0.000 0.756 203 E HN 0.130 nan 8.360 nan 0.000 0.459 204 K N 0.501 120.647 120.400 -0.423 0.000 2.186 204 K HA 0.135 4.456 4.320 0.001 0.000 0.202 204 K C 0.758 177.167 176.600 -0.318 0.000 1.052 204 K CA 0.923 56.938 56.287 -0.454 0.000 0.965 204 K CB 0.341 32.346 32.500 -0.824 0.000 0.746 204 K HN 0.315 nan 8.250 nan 0.000 0.457 205 G N 1.229 109.851 108.800 -0.298 0.000 3.439 205 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 205 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 205 G C 0.356 175.119 174.900 -0.228 0.000 1.075 205 G CA -0.065 44.911 45.100 -0.205 0.000 0.926 205 G HN -0.029 nan 8.290 nan 0.000 0.485 206 V N 2.405 122.206 119.914 -0.189 0.000 2.527 206 V HA -0.229 3.892 4.120 0.001 0.000 0.255 206 V C 2.559 178.590 176.094 -0.106 0.000 1.081 206 V CA 3.033 65.239 62.300 -0.157 0.000 1.092 206 V CB -0.033 31.774 31.823 -0.026 0.000 0.673 206 V HN 0.790 nan 8.190 nan 0.000 0.470 207 Q N -0.117 119.627 119.800 -0.093 0.000 2.369 207 Q HA -0.026 4.315 4.340 0.001 0.000 0.206 207 Q C 1.430 177.355 176.000 -0.125 0.000 0.963 207 Q CA 0.950 56.709 55.803 -0.074 0.000 0.894 207 Q CB -0.361 28.348 28.738 -0.049 0.000 0.965 207 Q HN 0.736 nan 8.270 nan 0.000 0.475 208 N N -0.116 118.474 118.700 -0.184 0.000 2.235 208 N HA 0.071 4.812 4.740 0.001 0.000 0.209 208 N C -0.436 174.849 175.510 -0.374 0.000 1.122 208 N CA 0.086 52.997 53.050 -0.233 0.000 0.845 208 N CB 1.502 39.880 38.487 -0.182 0.000 1.004 208 N HN -0.063 nan 8.380 nan 0.000 0.499 209 V N 1.715 121.419 119.914 -0.350 0.000 2.417 209 V HA 0.192 4.313 4.120 0.001 0.000 0.291 209 V C 0.759 176.680 176.094 -0.289 0.000 1.024 209 V CA -0.628 61.508 62.300 -0.272 0.000 0.861 209 V CB 1.734 33.450 31.823 -0.179 0.000 0.985 209 V HN 0.267 nan 8.190 nan 0.000 0.436 210 H N 1.511 120.643 119.070 0.103 0.000 2.592 210 H HA 0.091 4.647 4.556 0.001 0.000 0.265 210 H C 1.088 176.451 175.328 0.057 0.000 0.955 210 H CA 0.629 56.721 56.048 0.072 0.000 1.175 210 H CB 0.489 30.281 29.762 0.050 0.000 1.433 210 H HN 0.683 nan 8.280 nan 0.000 0.537 211 T N -0.039 114.634 114.554 0.199 0.000 2.918 211 T HA 0.609 4.960 4.350 0.001 0.000 0.283 211 T C 0.344 175.145 174.700 0.169 0.000 1.001 211 T CA -0.939 61.230 62.100 0.116 0.000 1.041 211 T CB 2.569 71.550 68.868 0.189 0.000 1.028 211 T HN 0.003 nan 8.240 nan 0.000 0.511 212 R N 0.588 120.841 120.500 -0.410 0.000 2.774 212 R HA 0.516 4.857 4.340 0.001 0.000 0.272 212 R C -0.936 174.901 176.300 -0.772 0.000 1.000 212 R CA -0.930 54.783 56.100 -0.645 0.000 0.906 212 R CB 1.649 31.664 30.300 -0.476 0.000 1.227 212 R HN 0.702 nan 8.270 nan 0.000 0.468 213 L N 1.400 122.157 121.223 -0.776 0.000 2.334 213 L HA 0.448 4.789 4.340 0.001 0.000 0.277 213 L C 0.620 177.437 176.870 -0.089 0.000 1.075 213 L CA -0.506 54.048 54.840 -0.476 0.000 0.804 213 L CB 0.897 42.566 42.059 -0.651 0.000 1.174 213 L HN 0.474 nan 8.230 nan 0.000 0.438 214 N N 2.140 120.764 118.700 -0.126 0.000 2.372 214 N HA 0.387 5.128 4.740 0.001 0.000 0.285 214 N C -1.758 173.593 175.510 -0.265 0.000 1.008 214 N CA -0.447 52.573 53.050 -0.050 0.000 0.880 214 N CB 1.292 39.746 38.487 -0.056 0.000 1.239 214 N HN 0.284 nan 8.380 nan 0.000 0.484 215 F N 2.687 122.656 119.950 0.030 0.000 2.426 215 F HA 0.206 4.734 4.527 0.001 0.000 0.348 215 F C 1.528 177.339 175.800 0.018 0.000 1.124 215 F CA -0.857 57.152 58.000 0.014 0.000 1.008 215 F CB 1.792 40.793 39.000 0.003 0.000 1.139 215 F HN 0.331 nan 8.300 nan 0.000 0.452 216 V N 1.209 121.215 119.914 0.154 0.000 2.719 216 V HA 0.091 4.211 4.120 0.001 0.000 0.252 216 V C 1.209 177.394 176.094 0.153 0.000 1.065 216 V CA 0.394 62.778 62.300 0.141 0.000 1.086 216 V CB -1.004 30.878 31.823 0.099 0.000 0.700 216 V HN 0.931 nan 8.190 nan 0.000 0.467 217 R N -1.116 119.424 120.500 0.066 0.000 3.724 217 R HA -0.280 4.061 4.340 0.001 0.000 0.526 217 R C 0.645 176.904 176.300 -0.068 0.000 0.241 217 R CA 1.029 57.068 56.100 -0.102 0.000 1.638 217 R CB -1.686 28.411 30.300 -0.338 0.000 0.980 217 R HN 0.679 nan 8.270 nan 0.000 0.575 218 H N 1.432 120.501 119.070 -0.001 0.000 2.820 218 H HA -0.135 4.421 4.556 0.001 0.000 0.295 218 H C 0.143 175.461 175.328 -0.017 0.000 1.187 218 H CA 1.236 57.279 56.048 -0.010 0.000 1.144 218 H CB -0.951 28.805 29.762 -0.010 0.000 1.354 218 H HN 0.585 nan 8.280 nan 0.000 0.395 219 R N -1.829 118.683 120.500 0.020 0.000 3.946 219 R HA -0.190 4.151 4.340 0.001 0.000 0.329 219 R C 0.133 176.436 176.300 0.005 0.000 1.209 219 R CA 1.329 57.434 56.100 0.008 0.000 0.909 219 R CB -2.227 28.081 30.300 0.012 0.000 1.355 219 R HN 0.637 nan 8.270 nan 0.000 0.539 220 D N 0.474 120.886 120.400 0.020 0.000 2.400 220 D HA 0.122 4.763 4.640 0.001 0.000 0.238 220 D C -1.128 175.139 176.300 -0.055 0.000 1.157 220 D CA -1.389 52.604 54.000 -0.011 0.000 0.889 220 D CB 0.810 41.617 40.800 0.012 0.000 1.199 220 D HN -0.114 nan 8.370 nan 0.000 0.436 221 P HA 0.040 nan 4.420 nan 0.000 0.222 221 P C 0.929 178.137 177.300 -0.154 0.000 1.147 221 P CA 0.914 63.919 63.100 -0.158 0.000 0.790 221 P CB 0.204 31.750 31.700 -0.258 0.000 0.780 222 G N -0.545 108.181 108.800 -0.123 0.000 2.920 222 G HA2 0.052 4.012 3.960 0.001 0.000 0.208 222 G HA3 0.052 4.012 3.960 0.001 0.000 0.208 222 G C 1.126 176.012 174.900 -0.023 0.000 1.159 222 G CA 0.481 45.537 45.100 -0.073 0.000 0.784 222 G HN 0.309 nan 8.290 nan 0.000 0.535 223 A N 0.055 122.864 122.820 -0.019 0.000 2.423 223 A HA 0.510 4.830 4.320 0.001 0.000 0.246 223 A C 0.690 178.263 177.584 -0.019 0.000 1.278 223 A CA -0.557 51.486 52.037 0.010 0.000 0.903 223 A CB -0.074 18.929 19.000 0.006 0.000 0.997 223 A HN 0.326 nan 8.150 nan 0.000 0.510 224 L N 1.158 122.359 121.223 -0.036 0.000 2.601 224 L HA 0.197 4.538 4.340 0.001 0.000 0.277 224 L C -0.458 176.372 176.870 -0.067 0.000 1.219 224 L CA 0.879 55.690 54.840 -0.047 0.000 0.915 224 L CB 0.370 42.399 42.059 -0.051 0.000 1.160 224 L HN 0.064 nan 8.230 nan 0.000 0.494 225 V N 4.848 124.688 119.914 -0.124 0.000 2.495 225 V HA 0.503 4.624 4.120 0.001 0.000 0.298 225 V C 0.151 176.021 176.094 -0.373 0.000 1.031 225 V CA -0.553 61.579 62.300 -0.279 0.000 0.871 225 V CB 1.930 33.492 31.823 -0.435 0.000 0.988 225 V HN 0.876 nan 8.190 nan 0.000 0.432 226 T N 4.543 118.895 114.554 -0.337 0.000 2.797 226 T HA 0.648 4.999 4.350 0.001 0.000 0.279 226 T C -0.897 173.609 174.700 -0.324 0.000 0.991 226 T CA -0.194 61.777 62.100 -0.216 0.000 0.979 226 T CB 0.755 69.586 68.868 -0.062 0.000 0.943 226 T HN 0.405 nan 8.240 nan 0.000 0.444 227 Y N 0.615 120.897 120.300 -0.030 0.000 2.453 227 Y HA 0.597 5.148 4.550 0.001 0.000 0.326 227 Y C 1.000 176.840 175.900 -0.100 0.000 1.186 227 Y CA -0.827 57.246 58.100 -0.046 0.000 1.200 227 Y CB 1.258 39.705 38.460 -0.023 0.000 1.247 227 Y HN 0.500 nan 8.280 nan 0.000 0.482 228 S N -0.191 115.550 115.700 0.067 0.000 2.681 228 S HA 0.886 5.356 4.470 0.001 0.000 0.299 228 S C -0.129 174.441 174.600 -0.049 0.000 1.113 228 S CA -0.475 57.676 58.200 -0.081 0.000 1.013 228 S CB 1.683 64.788 63.200 -0.158 0.000 1.076 228 S HN 0.960 nan 8.310 nan 0.000 0.534 229 G N -0.395 108.331 108.800 -0.123 0.000 2.623 229 G HA2 0.709 4.669 3.960 0.001 0.000 0.290 229 G HA3 0.709 4.669 3.960 0.001 0.000 0.290 229 G C -1.892 173.015 174.900 0.013 0.000 1.437 229 G CA -0.273 44.812 45.100 -0.024 0.000 0.798 229 G HN 0.926 nan 8.290 nan 0.000 0.488 230 A N -1.131 121.771 122.820 0.137 0.000 2.498 230 A HA 1.092 5.413 4.320 0.001 0.000 0.298 230 A C -0.301 177.423 177.584 0.232 0.000 1.075 230 A CA 0.010 52.154 52.037 0.179 0.000 0.714 230 A CB 1.768 20.878 19.000 0.182 0.000 1.299 230 A HN 2.489 nan 8.150 nan 0.000 0.407 231 A N 0.165 123.133 122.820 0.247 0.000 2.594 231 A HA 0.703 5.024 4.320 0.001 0.000 0.295 231 A C -1.318 176.393 177.584 0.211 0.000 1.071 231 A CA -0.418 51.773 52.037 0.256 0.000 0.685 231 A CB 1.058 20.249 19.000 0.318 0.000 1.285 231 A HN 1.447 nan 8.150 nan 0.000 0.405 232 V N 1.526 121.535 119.914 0.158 0.000 2.547 232 V HA 0.485 4.606 4.120 0.001 0.000 0.299 232 V C -0.466 175.678 176.094 0.083 0.000 1.040 232 V CA -0.545 61.822 62.300 0.112 0.000 0.913 232 V CB 1.285 33.160 31.823 0.087 0.000 0.992 232 V HN 0.721 nan 8.190 nan 0.000 0.449 233 L N 3.893 125.142 121.223 0.043 0.000 2.375 233 L HA 0.419 4.760 4.340 0.001 0.000 0.271 233 L C 1.433 178.308 176.870 0.007 0.000 1.107 233 L CA 0.223 55.069 54.840 0.009 0.000 0.806 233 L CB 0.462 42.493 42.059 -0.047 0.000 1.146 233 L HN 0.539 nan 8.230 nan 0.000 0.447 234 K N 0.347 120.750 120.400 0.004 0.000 2.288 234 K HA -0.065 4.256 4.320 0.001 0.000 0.201 234 K C 1.380 177.977 176.600 -0.004 0.000 1.048 234 K CA 1.271 57.560 56.287 0.005 0.000 0.956 234 K CB 0.056 32.559 32.500 0.005 0.000 0.746 234 K HN 0.758 nan 8.250 nan 0.000 0.461 235 S N 0.122 115.812 115.700 -0.017 0.000 2.631 235 S HA 0.030 4.501 4.470 0.001 0.000 0.217 235 S C 0.638 175.225 174.600 -0.022 0.000 0.958 235 S CA -0.504 57.683 58.200 -0.021 0.000 0.920 235 S CB 0.183 63.363 63.200 -0.034 0.000 0.776 235 S HN 0.011 nan 8.310 nan 0.000 0.517 236 S N 1.890 117.581 115.700 -0.016 0.000 2.505 236 S HA 0.147 4.618 4.470 0.001 0.000 0.276 236 S C 1.093 175.691 174.600 -0.002 0.000 1.274 236 S CA -0.608 57.585 58.200 -0.013 0.000 1.053 236 S CB 0.452 63.650 63.200 -0.004 0.000 0.919 236 S HN 0.484 nan 8.310 nan 0.000 0.490 237 Q N 3.664 123.463 119.800 -0.003 0.000 2.403 237 Q HA 0.106 4.447 4.340 0.001 0.000 0.203 237 Q C -0.241 175.764 176.000 0.007 0.000 0.932 237 Q CA 0.440 56.245 55.803 0.003 0.000 0.945 237 Q CB -0.332 28.408 28.738 0.002 0.000 1.045 237 Q HN 0.741 nan 8.270 nan 0.000 0.511 238 N N 0.410 119.115 118.700 0.009 0.000 2.610 238 N HA 0.156 4.897 4.740 0.001 0.000 0.307 238 N C 0.269 175.794 175.510 0.026 0.000 1.813 238 N CA -0.145 52.915 53.050 0.017 0.000 0.901 238 N CB 0.709 39.203 38.487 0.012 0.000 1.354 238 N HN -0.028 nan 8.380 nan 0.000 0.491 239 K N 0.731 121.147 120.400 0.027 0.000 2.147 239 K HA -0.181 4.139 4.320 0.001 0.000 0.205 239 K C 1.675 178.305 176.600 0.051 0.000 1.049 239 K CA 1.100 57.408 56.287 0.036 0.000 0.936 239 K CB 0.078 32.596 32.500 0.030 0.000 0.722 239 K HN 0.371 nan 8.250 nan 0.000 0.446 240 D N 1.712 122.142 120.400 0.049 0.000 2.092 240 D HA -0.231 4.409 4.640 0.001 0.000 0.193 240 D C 1.358 177.713 176.300 0.091 0.000 0.994 240 D CA 1.580 55.617 54.000 0.061 0.000 0.828 240 D CB 0.110 40.940 40.800 0.049 0.000 0.963 240 D HN 0.277 nan 8.370 nan 0.000 0.450 241 E N 0.094 120.353 120.200 0.098 0.000 2.208 241 E HA -0.018 4.333 4.350 0.001 0.000 0.193 241 E C 2.184 178.870 176.600 0.144 0.000 0.988 241 E CA 0.661 57.156 56.400 0.159 0.000 0.828 241 E CB -0.051 29.735 29.700 0.142 0.000 0.763 241 E HN 0.387 nan 8.360 nan 0.000 0.478 242 A N 1.887 124.757 122.820 0.084 0.000 1.898 242 A HA -0.204 4.116 4.320 0.001 0.000 0.216 242 A C 1.953 179.606 177.584 0.116 0.000 1.181 242 A CA 1.318 53.399 52.037 0.073 0.000 0.620 242 A CB -0.209 18.822 19.000 0.052 0.000 0.819 242 A HN 0.026 nan 8.150 nan 0.000 0.442 243 K N -0.131 120.331 120.400 0.104 0.000 2.097 243 K HA -0.113 4.208 4.320 0.001 0.000 0.205 243 K C 2.018 178.695 176.600 0.128 0.000 1.050 243 K CA 1.478 57.825 56.287 0.101 0.000 0.938 243 K CB -0.158 32.391 32.500 0.080 0.000 0.718 243 K HN 0.425 nan 8.250 nan 0.000 0.442 244 K N 0.125 120.631 120.400 0.175 0.000 2.057 244 K HA -0.152 4.169 4.320 0.001 0.000 0.207 244 K C 1.975 178.738 176.600 0.272 0.000 1.049 244 K CA 1.279 57.725 56.287 0.266 0.000 0.931 244 K CB -0.213 32.514 32.500 0.378 0.000 0.714 244 K HN 0.035 nan 8.250 nan 0.000 0.440 245 F N 1.476 121.343 119.950 -0.138 0.000 2.075 245 F HA -0.210 4.318 4.527 0.002 0.000 0.297 245 F C 2.000 177.718 175.800 -0.136 0.000 1.113 245 F CA 1.118 58.821 58.000 -0.496 0.000 1.218 245 F CB -0.386 38.222 39.000 -0.652 0.000 0.984 245 F HN -0.286 nan 8.300 nan 0.000 0.472 246 V N 0.412 120.296 119.914 -0.051 0.000 2.343 246 V HA -0.289 3.832 4.120 0.001 0.000 0.247 246 V C 2.730 178.788 176.094 -0.060 0.000 1.051 246 V CA 1.702 63.947 62.300 -0.092 0.000 1.036 246 V CB -1.691 30.153 31.823 0.036 0.000 0.654 246 V HN 0.454 nan 8.190 nan 0.000 0.451 247 A N -0.307 122.530 122.820 0.028 0.000 1.908 247 A HA -0.265 4.056 4.320 0.001 0.000 0.218 247 A C 2.116 179.733 177.584 0.054 0.000 1.181 247 A CA 2.148 54.217 52.037 0.053 0.000 0.627 247 A CB -0.728 18.332 19.000 0.099 0.000 0.818 247 A HN 0.526 nan 8.150 nan 0.000 0.445 248 F N 0.743 120.654 119.950 -0.064 0.000 2.102 248 F HA -0.132 4.396 4.527 0.002 0.000 0.298 248 F C 1.938 177.643 175.800 -0.158 0.000 1.105 248 F CA 1.655 59.623 58.000 -0.053 0.000 1.239 248 F CB -0.383 38.639 39.000 0.037 0.000 0.991 248 F HN 0.147 nan 8.300 nan 0.000 0.474 249 L N -0.023 120.992 121.223 -0.346 0.000 2.042 249 L HA -0.238 4.103 4.340 0.001 0.000 0.210 249 L C 2.653 179.365 176.870 -0.264 0.000 1.076 249 L CA 1.453 56.044 54.840 -0.415 0.000 0.749 249 L CB -1.342 40.460 42.059 -0.427 0.000 0.893 249 L HN 0.263 nan 8.230 nan 0.000 0.432 250 A N -0.192 122.529 122.820 -0.164 0.000 2.123 250 A HA 0.199 4.520 4.320 0.001 0.000 0.214 250 A C 1.372 178.903 177.584 -0.088 0.000 1.152 250 A CA 0.674 52.660 52.037 -0.085 0.000 0.728 250 A CB -0.683 18.299 19.000 -0.030 0.000 0.814 250 A HN 0.361 nan 8.150 nan 0.000 0.464 251 G N -1.219 107.496 108.800 -0.142 0.000 2.537 251 G HA2 0.323 4.284 3.960 0.001 0.000 0.273 251 G HA3 0.323 4.284 3.960 0.001 0.000 0.273 251 G C 0.712 175.523 174.900 -0.149 0.000 1.189 251 G CA 0.057 45.090 45.100 -0.112 0.000 0.881 251 G HN 0.311 nan 8.290 nan 0.000 0.535 252 K N -0.346 120.015 120.400 -0.066 0.000 2.059 252 K HA -0.218 4.103 4.320 0.001 0.000 0.212 252 K C 2.143 178.678 176.600 -0.109 0.000 1.050 252 K CA 2.245 58.505 56.287 -0.045 0.000 0.927 252 K CB -0.124 32.376 32.500 -0.001 0.000 0.714 252 K HN 0.691 nan 8.250 nan 0.000 0.447 253 E N -0.950 119.161 120.200 -0.149 0.000 2.047 253 E HA -0.120 4.230 4.350 0.001 0.000 0.191 253 E C 1.931 178.301 176.600 -0.383 0.000 0.987 253 E CA 1.347 57.654 56.400 -0.156 0.000 0.799 253 E CB -0.293 29.414 29.700 0.012 0.000 0.752 253 E HN 0.477 nan 8.360 nan 0.000 0.449 254 G N 0.284 108.540 108.800 -0.908 0.000 2.432 254 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 254 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 254 G C 1.527 176.175 174.900 -0.420 0.000 1.135 254 G CA 0.486 44.926 45.100 -1.099 0.000 0.767 254 G HN 0.205 nan 8.290 nan 0.000 0.550 255 Q N 0.006 119.633 119.800 -0.288 0.000 2.123 255 Q HA 0.028 4.369 4.340 0.001 0.000 0.199 255 Q C 2.716 178.670 176.000 -0.077 0.000 0.966 255 Q CA 0.607 56.329 55.803 -0.135 0.000 0.845 255 Q CB -0.134 28.551 28.738 -0.088 0.000 0.907 255 Q HN 0.460 nan 8.270 nan 0.000 0.439 256 R N 0.183 120.636 120.500 -0.078 0.000 2.090 256 R HA 0.015 4.355 4.340 0.001 0.000 0.228 256 R C 2.190 178.485 176.300 -0.009 0.000 1.110 256 R CA 0.908 56.991 56.100 -0.029 0.000 0.973 256 R CB -0.192 30.096 30.300 -0.021 0.000 0.869 256 R HN 0.147 nan 8.270 nan 0.000 0.440 257 A N 1.128 123.939 122.820 -0.015 0.000 2.015 257 A HA -0.138 4.183 4.320 0.001 0.000 0.219 257 A C 2.015 179.623 177.584 0.040 0.000 1.163 257 A CA 0.937 52.995 52.037 0.035 0.000 0.646 257 A CB -0.254 18.800 19.000 0.090 0.000 0.806 257 A HN 0.244 nan 8.150 nan 0.000 0.448 258 L N 0.163 121.396 121.223 0.017 0.000 2.068 258 L HA -0.039 4.302 4.340 0.001 0.000 0.204 258 L C 2.385 179.289 176.870 0.056 0.000 1.076 258 L CA 2.705 57.567 54.840 0.036 0.000 0.753 258 L CB -0.874 41.198 42.059 0.023 0.000 0.910 258 L HN 0.413 nan 8.230 nan 0.000 0.439 259 T N -2.850 111.735 114.554 0.051 0.000 3.215 259 T HA 0.186 4.537 4.350 0.001 0.000 0.254 259 T C 1.487 176.285 174.700 0.163 0.000 1.149 259 T CA 0.500 62.662 62.100 0.103 0.000 1.042 259 T CB -0.454 68.446 68.868 0.053 0.000 0.966 259 T HN 0.364 nan 8.240 nan 0.000 0.534 260 A N 0.546 123.428 122.820 0.103 0.000 2.147 260 A HA 0.477 4.798 4.320 0.001 0.000 0.211 260 A C 2.078 179.727 177.584 0.110 0.000 1.160 260 A CA 0.380 52.446 52.037 0.048 0.000 0.781 260 A CB 0.089 19.101 19.000 0.020 0.000 0.842 260 A HN 0.457 nan 8.150 nan 0.000 0.475 261 V N -1.502 118.531 119.914 0.198 0.000 3.371 261 V HA 0.266 4.387 4.120 0.001 0.000 0.246 261 V C 0.907 177.164 176.094 0.272 0.000 1.303 261 V CA 0.208 62.639 62.300 0.218 0.000 1.156 261 V CB -0.072 31.807 31.823 0.093 0.000 0.929 261 V HN 0.412 nan 8.190 nan 0.000 0.459 262 R N 0.820 121.415 120.500 0.157 0.000 2.514 262 R HA 0.657 4.998 4.340 0.001 0.000 0.301 262 R C 0.100 176.189 176.300 -0.352 0.000 0.962 262 R CA 0.023 56.072 56.100 -0.085 0.000 0.882 262 R CB 1.746 31.989 30.300 -0.095 0.000 1.143 262 R HN 0.271 nan 8.270 nan 0.000 0.452 263 A N 4.264 126.635 122.820 -0.747 0.000 2.810 263 A HA 0.097 4.418 4.320 0.001 0.000 0.247 263 A C -0.221 177.101 177.584 -0.436 0.000 1.576 263 A CA 0.136 51.599 52.037 -0.957 0.000 1.294 263 A CB -0.318 18.109 19.000 -0.956 0.000 0.976 263 A HN 0.716 nan 8.150 nan 0.000 0.631 264 E N -0.405 119.613 120.200 -0.302 0.000 2.214 264 E HA 0.359 4.710 4.350 0.001 0.000 0.274 264 E C -1.307 175.192 176.600 -0.169 0.000 0.977 264 E CA -0.689 55.617 56.400 -0.156 0.000 0.827 264 E CB 0.980 30.614 29.700 -0.111 0.000 1.130 264 E HN 0.512 nan 8.360 nan 0.000 0.394 265 Y N 2.170 122.434 120.300 -0.059 0.000 2.436 265 Y HA 0.142 4.693 4.550 0.002 0.000 0.336 265 Y C -1.949 173.940 175.900 -0.018 0.000 1.049 265 Y CA -2.099 55.976 58.100 -0.040 0.000 1.294 265 Y CB 0.062 38.495 38.460 -0.045 0.000 1.179 265 Y HN 0.284 nan 8.280 nan 0.000 0.520 266 P HA 0.080 nan 4.420 nan 0.000 0.271 266 P C 0.288 177.638 177.300 0.083 0.000 1.218 266 P CA -0.007 63.127 63.100 0.056 0.000 0.780 266 P CB 0.923 32.634 31.700 0.019 0.000 0.901 267 L N 0.145 121.410 121.223 0.071 0.000 2.513 267 L HA 0.134 4.475 4.340 0.001 0.000 0.222 267 L C 1.131 178.009 176.870 0.014 0.000 1.096 267 L CA 0.235 55.118 54.840 0.071 0.000 0.857 267 L CB -0.313 41.803 42.059 0.096 0.000 1.026 267 L HN 0.453 nan 8.230 nan 0.000 0.469 268 N N 2.375 121.074 118.700 -0.002 0.000 2.442 268 N HA 0.043 4.784 4.740 0.001 0.000 0.265 268 N C -1.604 173.852 175.510 -0.090 0.000 1.138 268 N CA -1.187 51.844 53.050 -0.032 0.000 0.956 268 N CB 1.616 40.102 38.487 -0.002 0.000 1.067 268 N HN -0.037 nan 8.380 nan 0.000 0.474 269 P HA -0.103 nan 4.420 nan 0.000 0.222 269 P C 0.250 177.361 177.300 -0.316 0.000 1.147 269 P CA 1.244 64.164 63.100 -0.301 0.000 0.790 269 P CB 0.125 31.586 31.700 -0.399 0.000 0.780 270 H N -0.910 118.158 119.070 -0.004 0.000 2.533 270 H HA 0.223 4.780 4.556 0.001 0.000 0.271 270 H C 0.420 175.742 175.328 -0.010 0.000 1.000 270 H CA -0.008 56.035 56.048 -0.007 0.000 1.149 270 H CB 0.113 29.869 29.762 -0.011 0.000 1.375 270 H HN 0.035 nan 8.280 nan 0.000 0.582 271 V N 1.920 121.863 119.914 0.047 0.000 2.459 271 V HA 0.213 4.334 4.120 0.001 0.000 0.295 271 V C 0.234 176.336 176.094 0.013 0.000 1.029 271 V CA -0.818 61.498 62.300 0.028 0.000 0.874 271 V CB 2.515 34.343 31.823 0.009 0.000 0.985 271 V HN -0.109 nan 8.190 nan 0.000 0.438 272 V N 3.487 123.408 119.914 0.011 0.000 2.384 272 V HA 0.409 4.530 4.120 0.001 0.000 0.287 272 V C 0.467 176.560 176.094 -0.002 0.000 1.020 272 V CA -0.260 62.043 62.300 0.004 0.000 0.850 272 V CB 1.700 33.527 31.823 0.006 0.000 0.987 272 V HN 0.924 nan 8.190 nan 0.000 0.436 273 S N 2.901 118.598 115.700 -0.005 0.000 2.593 273 S HA 0.139 4.610 4.470 0.001 0.000 0.269 273 S C 1.427 176.020 174.600 -0.011 0.000 1.334 273 S CA 0.283 58.489 58.200 0.010 0.000 1.015 273 S CB 1.146 64.349 63.200 0.005 0.000 0.912 273 S HN 1.045 nan 8.310 nan 0.000 0.541 274 T N 1.128 115.654 114.554 -0.046 0.000 3.129 274 T HA 0.286 4.637 4.350 0.001 0.000 0.251 274 T C 0.135 174.617 174.700 -0.364 0.000 1.117 274 T CA 0.043 62.021 62.100 -0.204 0.000 1.034 274 T CB -0.500 68.190 68.868 -0.296 0.000 0.968 274 T HN 0.372 nan 8.240 nan 0.000 0.526 275 F N 1.511 121.419 119.950 -0.070 0.000 2.483 275 F HA 0.480 5.008 4.527 0.001 0.000 0.329 275 F C 0.668 176.427 175.800 -0.068 0.000 1.064 275 F CA -1.609 56.348 58.000 -0.072 0.000 0.986 275 F CB 0.972 39.832 39.000 -0.234 0.000 1.218 275 F HN -0.159 nan 8.300 nan 0.000 0.484 276 N N 3.078 121.922 118.700 0.239 0.000 3.193 276 N HA 0.148 4.889 4.740 0.001 0.000 0.312 276 N C -0.950 174.635 175.510 0.125 0.000 1.261 276 N CA 0.211 53.375 53.050 0.191 0.000 1.208 276 N CB -0.309 38.346 38.487 0.281 0.000 1.471 276 N HN 0.331 nan 8.380 nan 0.000 0.548 277 L N 1.174 122.373 121.223 -0.041 0.000 2.289 277 L HA 0.252 4.592 4.340 0.001 0.000 0.285 277 L C 1.200 178.061 176.870 -0.016 0.000 1.049 277 L CA -0.875 53.864 54.840 -0.167 0.000 0.804 277 L CB 1.019 42.719 42.059 -0.598 0.000 1.195 277 L HN 0.251 nan 8.230 nan 0.000 0.428 278 E N 3.483 123.724 120.200 0.068 0.000 2.376 278 E HA 0.316 4.667 4.350 0.001 0.000 0.254 278 E C -2.586 174.074 176.600 0.101 0.000 1.213 278 E CA -2.069 54.356 56.400 0.041 0.000 0.945 278 E CB -0.235 29.439 29.700 -0.043 0.000 1.057 278 E HN 0.234 nan 8.360 nan 0.000 0.479 279 P HA 0.005 nan 4.420 nan 0.000 0.267 279 P C 0.979 178.298 177.300 0.030 0.000 1.205 279 P CA -0.289 62.836 63.100 0.043 0.000 0.765 279 P CB 0.369 32.069 31.700 0.001 0.000 0.828 280 I N 3.696 124.308 120.570 0.071 0.000 2.236 280 I HA -0.324 3.847 4.170 0.001 0.000 0.249 280 I C 1.649 177.709 176.117 -0.096 0.000 1.102 280 I CA 2.160 63.432 61.300 -0.047 0.000 1.365 280 I CB -1.064 36.956 38.000 0.032 0.000 1.051 280 I HN 0.374 nan 8.210 nan 0.000 0.420 281 A N 0.520 123.312 122.820 -0.047 0.000 2.024 281 A HA -0.206 4.115 4.320 0.001 0.000 0.220 281 A C 2.102 179.638 177.584 -0.081 0.000 1.164 281 A CA 1.292 53.298 52.037 -0.052 0.000 0.643 281 A CB -0.463 18.515 19.000 -0.036 0.000 0.806 281 A HN 0.335 nan 8.150 nan 0.000 0.451 282 K N -0.186 120.158 120.400 -0.094 0.000 2.365 282 K HA 0.085 4.406 4.320 0.001 0.000 0.199 282 K C 1.544 178.042 176.600 -0.170 0.000 1.045 282 K CA 0.547 56.765 56.287 -0.115 0.000 0.962 282 K CB -0.418 32.025 32.500 -0.095 0.000 0.759 282 K HN 0.584 nan 8.250 nan 0.000 0.469 283 L N 0.530 121.620 121.223 -0.221 0.000 2.376 283 L HA -0.051 4.290 4.340 0.001 0.000 0.219 283 L C 0.130 176.903 176.870 -0.162 0.000 1.133 283 L CA 0.389 55.077 54.840 -0.254 0.000 0.816 283 L CB -0.489 41.348 42.059 -0.370 0.000 0.933 283 L HN 0.265 nan 8.230 nan 0.000 0.449 284 E N -0.055 120.061 120.200 -0.139 0.000 2.269 284 E HA -0.221 4.130 4.350 0.001 0.000 0.223 284 E C 0.378 176.933 176.600 -0.075 0.000 1.244 284 E CA 0.065 56.400 56.400 -0.108 0.000 0.713 284 E CB -0.901 28.703 29.700 -0.161 0.000 1.178 284 E HN 0.520 nan 8.360 nan 0.000 0.370 285 A N 1.529 124.310 122.820 -0.066 0.000 2.445 285 A HA 0.355 4.675 4.320 0.001 0.000 0.242 285 A C -1.543 176.035 177.584 -0.010 0.000 1.075 285 A CA -0.823 51.190 52.037 -0.041 0.000 0.777 285 A CB 0.216 19.189 19.000 -0.045 0.000 1.013 285 A HN 0.107 nan 8.150 nan 0.000 0.493 286 P HA 0.107 nan 4.420 nan 0.000 0.274 286 P C -0.915 176.400 177.300 0.025 0.000 1.237 286 P CA -0.340 62.761 63.100 0.001 0.000 0.793 286 P CB 0.656 32.347 31.700 -0.015 0.000 0.977 287 Q N 1.520 121.333 119.800 0.022 0.000 2.349 287 Q HA 0.361 4.702 4.340 0.001 0.000 0.254 287 Q C -1.303 174.715 176.000 0.030 0.000 0.980 287 Q CA -0.345 55.478 55.803 0.034 0.000 0.924 287 Q CB 0.009 28.758 28.738 0.019 0.000 1.209 287 Q HN 0.193 nan 8.270 nan 0.000 0.445 288 V N 2.924 122.868 119.914 0.050 0.000 2.876 288 V HA 0.489 4.610 4.120 0.001 0.000 0.312 288 V C -0.175 175.952 176.094 0.056 0.000 1.085 288 V CA -0.689 61.636 62.300 0.041 0.000 0.945 288 V CB 2.361 34.202 31.823 0.030 0.000 1.017 288 V HN 0.904 nan 8.190 nan 0.000 0.428 289 S N 3.195 118.921 115.700 0.044 0.000 2.614 289 S HA 0.706 5.177 4.470 0.001 0.000 0.265 289 S C 0.299 174.932 174.600 0.056 0.000 1.303 289 S CA -0.047 58.184 58.200 0.051 0.000 1.000 289 S CB 1.236 64.461 63.200 0.042 0.000 0.935 289 S HN 1.451 nan 8.310 nan 0.000 0.551 290 A N 1.775 124.631 122.820 0.061 0.000 2.498 290 A HA 0.428 4.749 4.320 0.001 0.000 0.239 290 A C 0.715 178.322 177.584 0.038 0.000 1.068 290 A CA -0.279 51.787 52.037 0.048 0.000 0.766 290 A CB -0.648 18.375 19.000 0.040 0.000 1.003 290 A HN 0.833 nan 8.150 nan 0.000 0.497 291 T N 2.376 116.949 114.554 0.031 0.000 2.870 291 T HA 0.434 4.785 4.350 0.001 0.000 0.300 291 T C 0.858 175.575 174.700 0.029 0.000 0.989 291 T CA 0.644 62.762 62.100 0.029 0.000 1.139 291 T CB 0.281 69.164 68.868 0.025 0.000 0.920 291 T HN 0.941 nan 8.240 nan 0.000 0.537 292 T N -0.412 114.163 114.554 0.034 0.000 2.944 292 T HA 0.403 4.754 4.350 0.001 0.000 0.284 292 T C 1.554 176.275 174.700 0.036 0.000 1.010 292 T CA -0.972 61.148 62.100 0.033 0.000 1.025 292 T CB 0.979 69.867 68.868 0.034 0.000 1.079 292 T HN 0.158 nan 8.240 nan 0.000 0.516 293 V N 1.650 121.584 119.914 0.033 0.000 2.332 293 V HA -0.192 3.928 4.120 0.001 0.000 0.248 293 V C 3.124 179.243 176.094 0.042 0.000 1.055 293 V CA 2.485 64.806 62.300 0.034 0.000 1.038 293 V CB -1.378 30.462 31.823 0.029 0.000 0.651 293 V HN 1.091 nan 8.190 nan 0.000 0.450 294 S N 0.376 116.101 115.700 0.041 0.000 2.383 294 S HA -0.251 4.219 4.470 0.001 0.000 0.227 294 S C 1.909 176.558 174.600 0.082 0.000 1.026 294 S CA 1.594 59.824 58.200 0.049 0.000 0.981 294 S CB -0.413 62.805 63.200 0.030 0.000 0.818 294 S HN 0.612 nan 8.310 nan 0.000 0.472 295 E N 1.670 121.919 120.200 0.081 0.000 2.150 295 E HA -0.051 4.300 4.350 0.001 0.000 0.193 295 E C 1.986 178.644 176.600 0.096 0.000 0.985 295 E CA 1.261 57.731 56.400 0.117 0.000 0.814 295 E CB -0.248 29.501 29.700 0.081 0.000 0.752 295 E HN 0.635 nan 8.360 nan 0.000 0.466 296 K N -0.153 120.285 120.400 0.064 0.000 2.097 296 K HA -0.146 4.175 4.320 0.001 0.000 0.205 296 K C 2.085 178.718 176.600 0.055 0.000 1.050 296 K CA 1.271 57.586 56.287 0.046 0.000 0.938 296 K CB -0.047 32.478 32.500 0.042 0.000 0.718 296 K HN 0.029 nan 8.250 nan 0.000 0.442 297 E N 0.521 120.764 120.200 0.072 0.000 2.051 297 E HA -0.231 4.120 4.350 0.001 0.000 0.192 297 E C 1.868 178.535 176.600 0.112 0.000 0.991 297 E CA 1.537 57.982 56.400 0.076 0.000 0.799 297 E CB -0.206 29.535 29.700 0.069 0.000 0.748 297 E HN 0.284 nan 8.360 nan 0.000 0.449 298 H N -0.121 118.959 119.070 0.016 0.000 2.352 298 H HA -0.008 4.549 4.556 0.001 0.000 0.299 298 H C 1.664 177.002 175.328 0.016 0.000 1.097 298 H CA 2.221 58.277 56.048 0.014 0.000 1.311 298 H CB -0.550 29.218 29.762 0.010 0.000 1.377 298 H HN 0.201 nan 8.280 nan 0.000 0.504 299 A N -0.762 121.989 122.820 -0.115 0.000 1.898 299 A HA -0.123 4.198 4.320 0.001 0.000 0.216 299 A C 2.567 180.114 177.584 -0.063 0.000 1.181 299 A CA 1.863 53.797 52.037 -0.170 0.000 0.620 299 A CB -0.964 17.977 19.000 -0.098 0.000 0.819 299 A HN 0.545 nan 8.150 nan 0.000 0.442 300 T N -0.434 114.121 114.554 0.000 0.000 2.788 300 T HA -0.125 4.226 4.350 0.001 0.000 0.268 300 T C 2.106 176.822 174.700 0.027 0.000 1.044 300 T CA 1.691 63.808 62.100 0.028 0.000 1.139 300 T CB -0.214 68.678 68.868 0.041 0.000 0.867 300 T HN 0.328 nan 8.240 nan 0.000 0.454 301 R N 0.775 121.295 120.500 0.032 0.000 2.092 301 R HA 0.187 4.527 4.340 0.001 0.000 0.231 301 R C 2.288 178.602 176.300 0.024 0.000 1.119 301 R CA 0.816 56.943 56.100 0.045 0.000 0.970 301 R CB -0.955 29.398 30.300 0.088 0.000 0.864 301 R HN 0.391 nan 8.270 nan 0.000 0.440 302 L N -0.213 120.999 121.223 -0.019 0.000 2.046 302 L HA -0.154 4.187 4.340 0.001 0.000 0.208 302 L C 2.137 179.005 176.870 -0.003 0.000 1.077 302 L CA 1.066 55.887 54.840 -0.031 0.000 0.747 302 L CB -0.470 41.523 42.059 -0.110 0.000 0.896 302 L HN 0.167 nan 8.230 nan 0.000 0.432 303 L N -0.314 120.916 121.223 0.012 0.000 2.043 303 L HA -0.276 4.065 4.340 0.001 0.000 0.212 303 L C 2.527 179.417 176.870 0.034 0.000 1.075 303 L CA 1.534 56.402 54.840 0.047 0.000 0.752 303 L CB -0.426 41.679 42.059 0.077 0.000 0.891 303 L HN 0.320 nan 8.230 nan 0.000 0.432 304 E N -0.635 119.581 120.200 0.027 0.000 2.072 304 E HA -0.235 4.115 4.350 0.001 0.000 0.191 304 E C 2.247 178.855 176.600 0.012 0.000 0.985 304 E CA 0.958 57.371 56.400 0.020 0.000 0.801 304 E CB -0.016 29.698 29.700 0.022 0.000 0.750 304 E HN 0.522 nan 8.360 nan 0.000 0.452 305 Q N -0.086 119.722 119.800 0.013 0.000 2.167 305 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 305 Q C 1.967 177.965 176.000 -0.003 0.000 0.970 305 Q CA 1.162 56.970 55.803 0.008 0.000 0.855 305 Q CB 0.016 28.763 28.738 0.015 0.000 0.911 305 Q HN 0.208 nan 8.270 nan 0.000 0.438 306 A N -0.182 122.634 122.820 -0.007 0.000 2.169 306 A HA 0.248 4.569 4.320 0.001 0.000 0.212 306 A C 1.570 179.136 177.584 -0.030 0.000 1.153 306 A CA 0.884 52.906 52.037 -0.026 0.000 0.756 306 A CB -0.237 18.743 19.000 -0.034 0.000 0.813 306 A HN 0.462 nan 8.150 nan 0.000 0.471 307 G N -1.592 107.201 108.800 -0.012 0.000 2.157 307 G HA2 -0.270 3.691 3.960 0.001 0.000 0.248 307 G HA3 -0.270 3.691 3.960 0.001 0.000 0.248 307 G C 0.532 175.431 174.900 -0.000 0.000 0.979 307 G CA 0.409 45.502 45.100 -0.012 0.000 0.650 307 G HN 0.431 nan 8.290 nan 0.000 0.529 308 M N 0.016 119.627 119.600 0.019 0.000 2.631 308 M HA 0.417 4.898 4.480 0.001 0.000 0.241 308 M C 0.598 176.923 176.300 0.042 0.000 1.255 308 M CA 0.647 55.975 55.300 0.047 0.000 0.983 308 M CB 0.340 33.001 32.600 0.101 0.000 1.580 308 M HN 0.279 nan 8.290 nan 0.000 0.464 309 K N 0.000 120.414 120.400 0.023 0.000 2.780 309 K HA 0.000 4.321 4.320 0.001 0.000 0.191 309 K CA 0.000 56.299 56.287 0.020 0.000 0.838 309 K CB 0.000 32.520 32.500 0.034 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543