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 3gpm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEAKFEEAS LFKRIIDGFK DCVQLVNFQC KEDGIIAQAV DDSRVLLVSL DATA SEQUENCE EIGVEAFQEY RCDHPVTLGM DLTSLSKILR CGNNTDTLTL IADNTPDSII DATA SEQUENCE LLFEDTKKDR IAGYSLKLMD IDADFLKIEE LQYDSTLSLP SSEFSKIVRD DATA SEQUENCE LSQLSDSINI MITKETIKFV ADGDIGSGSV IIKPFVDMEH PETSIKLEMD DATA SEQUENCE QPVDLTFGAK YLLDIIKGSS LSDRVGIRLS SEAPALFQFD LKSGFLQFFL DATA SEQUENCE APKF 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 0.000 176.100 176.300 -0.333 0.000 1.140 1 M CA 0.000 55.103 55.300 -0.328 0.000 0.988 1 M CB 0.000 32.456 32.600 -0.240 0.000 1.302 2 L N 3.404 124.460 121.223 -0.278 0.000 2.436 2 L HA 0.776 5.123 4.340 0.013 0.000 0.268 2 L C -1.617 175.056 176.870 -0.329 0.000 0.974 2 L CA 0.150 54.785 54.840 -0.343 0.000 0.826 2 L CB 2.117 43.996 42.059 -0.300 0.000 1.291 2 L HN 0.833 nan 8.230 nan 0.000 0.406 3 E N 4.183 124.129 120.200 -0.423 0.000 2.373 3 E HA 0.713 5.070 4.350 0.013 0.000 0.251 3 E C -1.713 174.583 176.600 -0.506 0.000 0.923 3 E CA -0.568 55.613 56.400 -0.366 0.000 0.798 3 E CB 1.391 30.932 29.700 -0.266 0.000 1.303 3 E HN 0.775 nan 8.360 nan 0.000 0.412 4 A N 4.897 127.419 122.820 -0.498 0.000 2.291 4 A HA 0.494 4.821 4.320 0.013 0.000 0.311 4 A C -0.847 176.474 177.584 -0.439 0.000 1.224 4 A CA -0.839 50.811 52.037 -0.646 0.000 0.821 4 A CB 0.556 19.136 19.000 -0.700 0.000 1.172 4 A HN 0.535 nan 8.150 nan 0.000 0.494 5 K N 2.444 122.642 120.400 -0.337 0.000 2.450 5 K HA 0.656 4.984 4.320 0.013 0.000 0.257 5 K C -1.607 175.003 176.600 0.017 0.000 0.953 5 K CA -0.395 55.829 56.287 -0.105 0.000 0.844 5 K CB 0.786 33.265 32.500 -0.034 0.000 1.103 5 K HN 0.270 nan 8.250 nan 0.000 0.429 6 F N 2.279 122.364 119.950 0.226 0.000 2.484 6 F HA 0.093 4.628 4.527 0.012 0.000 0.360 6 F C 1.898 177.777 175.800 0.131 0.000 1.101 6 F CA -0.341 57.780 58.000 0.201 0.000 1.251 6 F CB 1.086 40.178 39.000 0.153 0.000 1.132 6 F HN 0.819 nan 8.300 nan 0.000 0.570 7 E N 1.546 121.906 120.200 0.267 0.000 2.047 7 E HA -0.156 4.202 4.350 0.013 0.000 0.191 7 E C -0.050 176.660 176.600 0.184 0.000 0.987 7 E CA 1.047 57.555 56.400 0.180 0.000 0.799 7 E CB 0.221 29.999 29.700 0.131 0.000 0.752 7 E HN 0.514 nan 8.360 nan 0.000 0.449 8 E N 0.048 120.368 120.200 0.201 0.000 2.063 8 E HA 0.221 4.579 4.350 0.013 0.000 0.265 8 E C 0.074 176.765 176.600 0.151 0.000 0.919 8 E CA 0.010 56.499 56.400 0.150 0.000 0.756 8 E CB 1.548 31.311 29.700 0.105 0.000 1.120 8 E HN 0.281 nan 8.360 nan 0.000 0.414 9 A N 2.890 125.799 122.820 0.149 0.000 2.024 9 A HA -0.227 4.100 4.320 0.013 0.000 0.220 9 A C 2.136 179.737 177.584 0.029 0.000 1.164 9 A CA 1.918 54.026 52.037 0.119 0.000 0.643 9 A CB -0.374 18.770 19.000 0.240 0.000 0.806 9 A HN 0.574 nan 8.150 nan 0.000 0.451 10 S N 0.169 115.887 115.700 0.030 0.000 2.389 10 S HA -0.288 4.189 4.470 0.013 0.000 0.231 10 S C 1.794 176.374 174.600 -0.033 0.000 1.052 10 S CA 1.653 59.851 58.200 -0.004 0.000 1.053 10 S CB -0.864 62.339 63.200 0.006 0.000 0.886 10 S HN 0.571 nan 8.310 nan 0.000 0.456 11 L N 0.746 121.950 121.223 -0.031 0.000 1.955 11 L HA -0.000 4.347 4.340 0.013 0.000 0.213 11 L C 2.249 179.056 176.870 -0.105 0.000 1.072 11 L CA 2.015 56.832 54.840 -0.039 0.000 0.755 11 L CB -1.070 41.010 42.059 0.035 0.000 0.888 11 L HN 0.266 nan 8.230 nan 0.000 0.432 12 F N 0.567 120.189 119.950 -0.548 0.000 2.154 12 F HA -0.263 4.271 4.527 0.013 0.000 0.301 12 F C 2.519 178.194 175.800 -0.209 0.000 1.087 12 F CA 2.134 59.776 58.000 -0.597 0.000 1.274 12 F CB -0.481 37.786 39.000 -1.221 0.000 1.009 12 F HN 0.178 nan 8.300 nan 0.000 0.485 13 K N 0.260 120.534 120.400 -0.210 0.000 1.991 13 K HA -0.229 4.098 4.320 0.013 0.000 0.212 13 K C 2.329 178.843 176.600 -0.143 0.000 1.049 13 K CA 1.834 58.008 56.287 -0.189 0.000 0.932 13 K CB -0.250 32.197 32.500 -0.089 0.000 0.717 13 K HN 0.214 nan 8.250 nan 0.000 0.441 14 R N 0.334 120.776 120.500 -0.096 0.000 2.119 14 R HA -0.189 4.159 4.340 0.013 0.000 0.246 14 R C 2.419 178.685 176.300 -0.057 0.000 1.146 14 R CA 2.047 58.105 56.100 -0.071 0.000 0.962 14 R CB -0.569 29.694 30.300 -0.062 0.000 0.863 14 R HN 0.288 nan 8.270 nan 0.000 0.442 15 I N 0.547 121.088 120.570 -0.049 0.000 2.142 15 I HA -0.285 3.893 4.170 0.013 0.000 0.240 15 I C 2.103 178.318 176.117 0.163 0.000 1.078 15 I CA 1.099 62.403 61.300 0.007 0.000 1.343 15 I CB -0.247 37.812 38.000 0.099 0.000 1.046 15 I HN 0.111 nan 8.210 nan 0.000 0.405 16 I N 0.305 120.994 120.570 0.199 0.000 2.567 16 I HA -0.270 3.908 4.170 0.013 0.000 0.257 16 I C 1.926 178.379 176.117 0.560 0.000 1.184 16 I CA 1.518 63.179 61.300 0.601 0.000 1.451 16 I CB -1.337 36.495 38.000 -0.279 0.000 1.089 16 I HN 0.329 nan 8.210 nan 0.000 0.441 17 D N 1.105 121.613 120.400 0.180 0.000 2.264 17 D HA -0.071 4.577 4.640 0.013 0.000 0.208 17 D C 2.047 178.403 176.300 0.094 0.000 0.966 17 D CA 1.100 55.161 54.000 0.101 0.000 0.864 17 D CB 0.001 40.799 40.800 -0.004 0.000 0.933 17 D HN 0.381 nan 8.370 nan 0.000 0.499 18 G N -0.235 108.547 108.800 -0.029 0.000 3.061 18 G HA2 0.091 4.059 3.960 0.013 0.000 0.208 18 G HA3 0.091 4.059 3.960 0.013 0.000 0.208 18 G C 0.387 175.119 174.900 -0.279 0.000 1.175 18 G CA -0.140 44.895 45.100 -0.108 0.000 0.812 18 G HN 0.160 nan 8.290 nan 0.000 0.523 19 F N -1.929 118.062 119.950 0.069 0.000 2.544 19 F HA 0.679 5.213 4.527 0.013 0.000 0.378 19 F C 1.426 177.263 175.800 0.061 0.000 1.112 19 F CA -1.317 56.722 58.000 0.065 0.000 1.115 19 F CB 1.069 40.092 39.000 0.039 0.000 1.436 19 F HN -0.031 nan 8.300 nan 0.000 0.496 20 K N -1.438 119.126 120.400 0.274 0.000 3.425 20 K HA -0.178 4.149 4.320 0.013 0.000 0.296 20 K C -0.113 176.567 176.600 0.134 0.000 0.814 20 K CA 1.157 57.536 56.287 0.153 0.000 1.294 20 K CB -1.013 31.556 32.500 0.116 0.000 1.203 20 K HN 0.661 nan 8.250 nan 0.000 0.558 21 D N 1.494 121.997 120.400 0.171 0.000 2.889 21 D HA 0.241 4.888 4.640 0.013 0.000 0.243 21 D C -0.878 175.541 176.300 0.199 0.000 1.270 21 D CA -0.022 54.086 54.000 0.180 0.000 0.838 21 D CB -0.170 40.762 40.800 0.218 0.000 1.040 21 D HN 0.260 nan 8.370 nan 0.000 0.480 22 C N -0.934 118.483 119.300 0.194 0.000 3.090 22 C HA 0.358 4.826 4.460 0.013 0.000 0.305 22 C C 0.584 175.658 174.990 0.140 0.000 1.292 22 C CA -0.975 58.157 59.018 0.189 0.000 1.482 22 C CB 1.683 29.595 27.740 0.286 0.000 1.897 22 C HN 0.042 nan 8.230 nan 0.000 0.469 23 V N 2.748 122.726 119.914 0.107 0.000 2.248 23 V HA 0.070 4.198 4.120 0.013 0.000 0.309 23 V C 0.965 177.093 176.094 0.056 0.000 1.722 23 V CA 1.128 63.473 62.300 0.076 0.000 1.693 23 V CB -1.633 30.227 31.823 0.062 0.000 1.470 23 V HN 1.043 nan 8.190 nan 0.000 0.518 24 Q N 0.341 120.173 119.800 0.054 0.000 2.243 24 Q HA -0.268 4.080 4.340 0.013 0.000 0.208 24 Q C -0.416 175.591 176.000 0.013 0.000 0.722 24 Q CA 1.270 57.090 55.803 0.028 0.000 1.420 24 Q CB -0.592 28.163 28.738 0.028 0.000 1.787 24 Q HN 0.534 nan 8.270 nan 0.000 0.653 25 L N -1.313 119.923 121.223 0.022 0.000 2.591 25 L HA 0.742 5.090 4.340 0.013 0.000 0.257 25 L C -1.349 175.544 176.870 0.038 0.000 0.935 25 L CA -0.451 54.407 54.840 0.029 0.000 0.873 25 L CB 2.442 44.523 42.059 0.036 0.000 1.397 25 L HN -0.098 nan 8.230 nan 0.000 0.414 26 V N 2.214 122.162 119.914 0.056 0.000 3.177 26 V HA 0.565 4.693 4.120 0.013 0.000 0.287 26 V C -1.678 174.477 176.094 0.102 0.000 1.465 26 V CA -0.573 61.756 62.300 0.047 0.000 1.020 26 V CB 2.618 34.437 31.823 -0.007 0.000 1.152 26 V HN 0.792 nan 8.190 nan 0.000 0.448 27 N N 2.922 121.657 118.700 0.058 0.000 2.456 27 N HA 0.630 5.378 4.740 0.013 0.000 0.288 27 N C -1.396 174.140 175.510 0.043 0.000 1.059 27 N CA 0.008 53.128 53.050 0.117 0.000 0.946 27 N CB 1.201 39.763 38.487 0.124 0.000 1.150 27 N HN 0.543 nan 8.380 nan 0.000 0.479 28 F N 1.266 121.299 119.950 0.138 0.000 2.359 28 F HA 0.259 4.794 4.527 0.014 0.000 0.370 28 F C 0.525 176.412 175.800 0.145 0.000 1.077 28 F CA -0.616 57.485 58.000 0.167 0.000 1.136 28 F CB 0.941 40.047 39.000 0.176 0.000 1.387 28 F HN 0.231 nan 8.300 nan 0.000 0.468 29 Q N 3.193 123.128 119.800 0.226 0.000 2.296 29 Q HA 0.239 4.586 4.340 0.013 0.000 0.263 29 Q C -0.958 175.150 176.000 0.181 0.000 1.026 29 Q CA -0.164 55.736 55.803 0.161 0.000 0.912 29 Q CB 0.637 29.419 28.738 0.073 0.000 1.198 29 Q HN 0.622 nan 8.270 nan 0.000 0.407 30 C N 6.680 126.081 119.300 0.168 0.000 2.184 30 C HA 0.359 4.827 4.460 0.013 0.000 0.328 30 C C 0.422 175.494 174.990 0.138 0.000 1.081 30 C CA -1.014 58.114 59.018 0.184 0.000 1.533 30 C CB -0.661 27.167 27.740 0.147 0.000 1.905 30 C HN 0.704 nan 8.230 nan 0.000 0.439 31 K N 1.570 122.053 120.400 0.139 0.000 2.440 31 K HA 0.208 4.536 4.320 0.013 0.000 0.252 31 K C 0.962 177.654 176.600 0.153 0.000 1.044 31 K CA -0.347 56.001 56.287 0.102 0.000 0.962 31 K CB 0.797 33.335 32.500 0.062 0.000 1.269 31 K HN 0.461 nan 8.250 nan 0.000 0.505 32 E N 1.316 121.582 120.200 0.111 0.000 2.216 32 E HA -0.126 4.232 4.350 0.013 0.000 0.192 32 E C 0.576 177.277 176.600 0.168 0.000 0.988 32 E CA 0.998 57.474 56.400 0.128 0.000 0.834 32 E CB -0.123 29.618 29.700 0.069 0.000 0.772 32 E HN 0.562 nan 8.360 nan 0.000 0.479 33 D N -0.170 120.284 120.400 0.091 0.000 2.615 33 D HA 0.287 4.935 4.640 0.013 0.000 0.236 33 D C 0.880 177.124 176.300 -0.094 0.000 1.233 33 D CA 0.130 54.139 54.000 0.014 0.000 0.829 33 D CB 0.328 41.135 40.800 0.013 0.000 1.024 33 D HN 0.109 nan 8.370 nan 0.000 0.490 34 G N -0.168 108.519 108.800 -0.189 0.000 2.337 34 G HA2 -0.006 3.961 3.960 0.013 0.000 0.197 34 G HA3 -0.006 3.961 3.960 0.013 0.000 0.197 34 G C -1.206 173.699 174.900 0.010 0.000 1.238 34 G CA -0.480 44.387 45.100 -0.390 0.000 1.119 34 G HN 0.273 nan 8.290 nan 0.000 0.514 35 I N 0.880 121.510 120.570 0.099 0.000 2.689 35 I HA 0.741 4.919 4.170 0.013 0.000 0.299 35 I C 0.203 176.421 176.117 0.169 0.000 1.059 35 I CA -1.161 60.278 61.300 0.233 0.000 1.055 35 I CB 1.969 40.222 38.000 0.422 0.000 1.243 35 I HN 0.780 nan 8.210 nan 0.000 0.425 36 I N 1.640 122.314 120.570 0.172 0.000 2.865 36 I HA 1.002 5.180 4.170 0.013 0.000 0.302 36 I C -0.650 175.515 176.117 0.079 0.000 1.140 36 I CA -0.715 60.662 61.300 0.128 0.000 1.021 36 I CB 2.182 40.270 38.000 0.146 0.000 1.233 36 I HN 0.651 nan 8.210 nan 0.000 0.427 37 A N 3.272 126.082 122.820 -0.017 0.000 2.532 37 A HA 0.845 5.173 4.320 0.013 0.000 0.290 37 A C -1.327 176.220 177.584 -0.061 0.000 1.143 37 A CA -0.600 51.300 52.037 -0.228 0.000 0.728 37 A CB 2.310 20.796 19.000 -0.857 0.000 1.317 37 A HN 0.815 nan 8.150 nan 0.000 0.414 38 Q N 0.030 119.763 119.800 -0.112 0.000 2.334 38 Q HA 0.587 4.934 4.340 0.013 0.000 0.249 38 Q C -1.311 174.627 176.000 -0.103 0.000 0.909 38 Q CA -0.399 55.296 55.803 -0.179 0.000 0.823 38 Q CB 1.669 30.123 28.738 -0.473 0.000 1.353 38 Q HN 1.410 nan 8.270 nan 0.000 0.433 39 A N 2.588 125.380 122.820 -0.047 0.000 2.384 39 A HA 0.925 5.253 4.320 0.013 0.000 0.312 39 A C -1.142 176.441 177.584 -0.001 0.000 1.113 39 A CA -0.503 51.543 52.037 0.015 0.000 0.779 39 A CB 1.806 20.885 19.000 0.131 0.000 1.307 39 A HN 0.451 nan 8.150 nan 0.000 0.436 40 V N 0.808 120.735 119.914 0.022 0.000 2.925 40 V HA 0.345 4.473 4.120 0.013 0.000 0.311 40 V C -0.541 175.590 176.094 0.062 0.000 1.104 40 V CA -0.877 61.439 62.300 0.026 0.000 0.954 40 V CB 1.901 33.724 31.823 -0.002 0.000 1.022 40 V HN 0.993 nan 8.190 nan 0.000 0.427 41 D N 1.659 122.106 120.400 0.079 0.000 2.400 41 D HA 0.011 4.658 4.640 0.013 0.000 0.238 41 D C 0.943 177.297 176.300 0.089 0.000 1.157 41 D CA 0.220 54.289 54.000 0.116 0.000 0.889 41 D CB 1.112 42.004 40.800 0.153 0.000 1.199 41 D HN 0.611 nan 8.370 nan 0.000 0.436 42 D N 0.475 120.934 120.400 0.098 0.000 2.092 42 D HA -0.142 4.505 4.640 0.013 0.000 0.193 42 D C 0.515 176.854 176.300 0.065 0.000 0.994 42 D CA 1.044 55.087 54.000 0.073 0.000 0.828 42 D CB -0.399 40.443 40.800 0.071 0.000 0.963 42 D HN 0.448 nan 8.370 nan 0.000 0.450 43 S N 0.693 116.442 115.700 0.081 0.000 2.481 43 S HA 0.193 4.671 4.470 0.013 0.000 0.276 43 S C 0.291 174.922 174.600 0.051 0.000 1.247 43 S CA -0.630 57.611 58.200 0.068 0.000 1.053 43 S CB 0.895 64.147 63.200 0.087 0.000 0.925 43 S HN -0.011 nan 8.310 nan 0.000 0.491 44 R N 3.002 123.519 120.500 0.028 0.000 3.206 44 R HA 0.230 4.578 4.340 0.013 0.000 0.209 44 R C 0.494 176.791 176.300 -0.005 0.000 1.632 44 R CA -0.091 56.017 56.100 0.013 0.000 1.234 44 R CB -0.050 30.254 30.300 0.006 0.000 1.270 44 R HN 0.682 nan 8.270 nan 0.000 0.665 45 V N 2.893 122.789 119.914 -0.029 0.000 3.431 45 V HA 0.224 4.351 4.120 0.013 0.000 0.255 45 V C -0.467 175.566 176.094 -0.103 0.000 1.403 45 V CA 0.147 62.389 62.300 -0.096 0.000 1.101 45 V CB 0.699 32.400 31.823 -0.203 0.000 0.891 45 V HN 0.377 nan 8.190 nan 0.000 0.446 46 L N 0.979 122.167 121.223 -0.058 0.000 2.346 46 L HA 0.690 5.038 4.340 0.013 0.000 0.274 46 L C -1.078 175.846 176.870 0.089 0.000 1.007 46 L CA -0.343 54.524 54.840 0.046 0.000 0.818 46 L CB 1.852 43.967 42.059 0.095 0.000 1.284 46 L HN 0.198 nan 8.230 nan 0.000 0.424 47 L N 5.004 126.315 121.223 0.146 0.000 2.410 47 L HA 0.701 5.048 4.340 0.013 0.000 0.270 47 L C -1.475 175.439 176.870 0.072 0.000 0.983 47 L CA -0.700 54.199 54.840 0.099 0.000 0.822 47 L CB 2.121 44.227 42.059 0.078 0.000 1.285 47 L HN 0.425 nan 8.230 nan 0.000 0.409 48 V N 3.244 123.109 119.914 -0.081 0.000 2.334 48 V HA 0.421 4.548 4.120 0.013 0.000 0.281 48 V C 0.041 176.041 176.094 -0.157 0.000 1.016 48 V CA -0.422 61.688 62.300 -0.317 0.000 0.832 48 V CB 1.220 32.749 31.823 -0.489 0.000 0.999 48 V HN 0.757 nan 8.190 nan 0.000 0.439 49 S N 5.472 121.146 115.700 -0.044 0.000 2.451 49 S HA 0.784 5.262 4.470 0.013 0.000 0.301 49 S C -0.916 173.757 174.600 0.123 0.000 1.116 49 S CA -0.504 57.753 58.200 0.095 0.000 1.093 49 S CB 1.215 64.601 63.200 0.311 0.000 1.017 49 S HN 0.666 nan 8.310 nan 0.000 0.482 50 L N 3.962 125.230 121.223 0.074 0.000 2.342 50 L HA 0.776 5.123 4.340 0.013 0.000 0.271 50 L C -0.692 176.123 176.870 -0.090 0.000 1.008 50 L CA -0.107 54.743 54.840 0.017 0.000 0.818 50 L CB 1.865 43.946 42.059 0.036 0.000 1.296 50 L HN 0.818 nan 8.230 nan 0.000 0.427 51 E N 4.282 124.227 120.200 -0.425 0.000 2.287 51 E HA 0.489 4.847 4.350 0.013 0.000 0.274 51 E C -1.822 174.541 176.600 -0.397 0.000 0.896 51 E CA -0.441 55.638 56.400 -0.536 0.000 0.788 51 E CB 1.453 30.474 29.700 -1.133 0.000 1.244 51 E HN 0.674 nan 8.360 nan 0.000 0.408 52 I N 3.523 123.993 120.570 -0.167 0.000 2.418 52 I HA 0.455 4.633 4.170 0.013 0.000 0.287 52 I C 0.604 176.615 176.117 -0.177 0.000 1.008 52 I CA -0.730 60.474 61.300 -0.160 0.000 1.104 52 I CB 1.936 39.887 38.000 -0.082 0.000 1.264 52 I HN 0.552 nan 8.210 nan 0.000 0.438 53 G N 3.870 112.549 108.800 -0.202 0.000 2.522 53 G HA2 0.430 4.397 3.960 0.013 0.000 0.304 53 G HA3 0.430 4.397 3.960 0.013 0.000 0.304 53 G C 0.942 175.769 174.900 -0.122 0.000 1.210 53 G CA -0.503 44.511 45.100 -0.142 0.000 0.960 53 G HN 0.397 nan 8.290 nan 0.000 0.497 54 V N 0.241 120.114 119.914 -0.068 0.000 2.295 54 V HA -0.116 4.012 4.120 0.013 0.000 0.246 54 V C 2.531 178.686 176.094 0.102 0.000 1.049 54 V CA 1.770 64.088 62.300 0.031 0.000 1.024 54 V CB -0.535 31.289 31.823 0.001 0.000 0.648 54 V HN 0.614 nan 8.190 nan 0.000 0.447 55 E N 0.505 120.719 120.200 0.022 0.000 2.401 55 E HA -0.138 4.220 4.350 0.013 0.000 0.199 55 E C 2.175 178.766 176.600 -0.015 0.000 1.023 55 E CA 1.231 57.642 56.400 0.019 0.000 0.859 55 E CB -0.270 29.435 29.700 0.010 0.000 0.780 55 E HN 0.644 nan 8.360 nan 0.000 0.523 56 A N 0.350 123.104 122.820 -0.111 0.000 1.975 56 A HA 0.045 4.373 4.320 0.013 0.000 0.215 56 A C 0.969 178.405 177.584 -0.247 0.000 1.170 56 A CA 0.196 52.108 52.037 -0.209 0.000 0.656 56 A CB -0.147 18.646 19.000 -0.344 0.000 0.821 56 A HN 0.044 nan 8.150 nan 0.000 0.449 57 F N -0.723 119.172 119.950 -0.092 0.000 2.399 57 F HA 0.227 4.761 4.527 0.013 0.000 0.313 57 F C 1.831 177.605 175.800 -0.044 0.000 1.202 57 F CA 0.059 57.977 58.000 -0.137 0.000 1.192 57 F CB 0.562 39.439 39.000 -0.205 0.000 1.256 57 F HN 0.154 nan 8.300 nan 0.000 0.558 58 Q N -0.153 119.760 119.800 0.189 0.000 2.163 58 Q HA 0.039 4.386 4.340 0.013 0.000 0.198 58 Q C -0.509 175.545 176.000 0.091 0.000 0.954 58 Q CA 1.201 57.074 55.803 0.117 0.000 0.851 58 Q CB 0.386 29.184 28.738 0.100 0.000 0.928 58 Q HN 0.703 nan 8.270 nan 0.000 0.459 59 E N -1.195 119.049 120.200 0.073 0.000 2.366 59 E HA 0.322 4.680 4.350 0.013 0.000 0.278 59 E C -2.102 174.450 176.600 -0.079 0.000 0.923 59 E CA -0.616 55.789 56.400 0.010 0.000 0.761 59 E CB 2.039 31.719 29.700 -0.033 0.000 1.231 59 E HN 0.061 nan 8.360 nan 0.000 0.443 60 Y N 1.343 121.483 120.300 -0.267 0.000 2.479 60 Y HA 0.492 5.050 4.550 0.013 0.000 0.338 60 Y C -1.559 174.171 175.900 -0.285 0.000 1.055 60 Y CA -0.680 57.143 58.100 -0.462 0.000 1.023 60 Y CB 1.758 39.863 38.460 -0.591 0.000 1.287 60 Y HN 0.498 nan 8.280 nan 0.000 0.447 61 R N 5.533 125.568 120.500 -0.774 0.000 2.531 61 R HA 0.621 4.969 4.340 0.013 0.000 0.293 61 R C -2.306 173.594 176.300 -0.667 0.000 1.124 61 R CA -0.362 55.423 56.100 -0.526 0.000 0.945 61 R CB 0.933 31.047 30.300 -0.310 0.000 1.195 61 R HN 0.808 nan 8.270 nan 0.000 0.433 62 C N 4.510 123.509 119.300 -0.502 0.000 2.340 62 C HA 0.419 4.886 4.460 0.013 0.000 0.323 62 C C 0.624 175.486 174.990 -0.213 0.000 1.260 62 C CA -0.575 58.223 59.018 -0.368 0.000 1.464 62 C CB 1.062 28.656 27.740 -0.243 0.000 2.156 62 C HN 0.921 nan 8.230 nan 0.000 0.476 63 D N 1.220 121.461 120.400 -0.265 0.000 2.162 63 D HA 0.089 4.737 4.640 0.013 0.000 0.205 63 D C 0.098 176.356 176.300 -0.070 0.000 0.964 63 D CA 1.415 55.309 54.000 -0.177 0.000 0.847 63 D CB 0.153 40.836 40.800 -0.196 0.000 0.988 63 D HN 0.883 nan 8.370 nan 0.000 0.480 64 H N -2.175 116.869 119.070 -0.044 0.000 2.865 64 H HA 0.535 5.098 4.556 0.013 0.000 0.362 64 H C -2.815 172.503 175.328 -0.017 0.000 1.114 64 H CA -2.317 53.716 56.048 -0.024 0.000 1.208 64 H CB 0.899 30.648 29.762 -0.021 0.000 1.727 64 H HN -0.320 nan 8.280 nan 0.000 0.534 65 P HA 0.006 nan 4.420 nan 0.000 0.264 65 P C -0.792 176.548 177.300 0.067 0.000 1.179 65 P CA -0.106 63.029 63.100 0.058 0.000 0.763 65 P CB 0.682 32.415 31.700 0.055 0.000 0.806 66 V N 2.352 122.294 119.914 0.046 0.000 2.888 66 V HA 0.626 4.754 4.120 0.013 0.000 0.309 66 V C -1.049 175.086 176.094 0.069 0.000 1.114 66 V CA -0.416 61.914 62.300 0.050 0.000 0.940 66 V CB 2.522 34.351 31.823 0.010 0.000 1.021 66 V HN 0.558 nan 8.190 nan 0.000 0.426 67 T N 6.836 121.435 114.554 0.076 0.000 2.770 67 T HA 0.599 4.957 4.350 0.013 0.000 0.283 67 T C -1.120 173.650 174.700 0.116 0.000 0.988 67 T CA -0.441 61.720 62.100 0.102 0.000 0.957 67 T CB 0.833 69.754 68.868 0.087 0.000 0.930 67 T HN 0.547 nan 8.240 nan 0.000 0.443 68 L N 6.017 127.342 121.223 0.170 0.000 2.360 68 L HA 0.497 4.845 4.340 0.013 0.000 0.265 68 L C 1.013 178.012 176.870 0.215 0.000 1.066 68 L CA -0.289 54.653 54.840 0.169 0.000 0.929 68 L CB 0.455 42.614 42.059 0.166 0.000 1.306 68 L HN 0.903 nan 8.230 nan 0.000 0.434 69 G N 4.786 113.678 108.800 0.152 0.000 2.358 69 G HA2 0.542 4.509 3.960 0.013 0.000 0.273 69 G HA3 0.542 4.509 3.960 0.013 0.000 0.273 69 G C -0.174 174.799 174.900 0.122 0.000 1.215 69 G CA -0.329 44.858 45.100 0.144 0.000 0.910 69 G HN 0.517 nan 8.290 nan 0.000 0.467 70 M N 1.377 121.060 119.600 0.138 0.000 2.569 70 M HA 0.438 4.926 4.480 0.013 0.000 0.279 70 M C -1.556 174.782 176.300 0.064 0.000 1.253 70 M CA -1.125 54.227 55.300 0.087 0.000 0.867 70 M CB 2.379 35.019 32.600 0.066 0.000 1.727 70 M HN 0.262 nan 8.290 nan 0.000 0.467 71 D N 2.113 122.533 120.400 0.033 0.000 2.352 71 D HA 0.264 4.911 4.640 0.013 0.000 0.245 71 D C 0.765 177.056 176.300 -0.015 0.000 1.224 71 D CA -0.024 53.985 54.000 0.015 0.000 0.879 71 D CB 0.921 41.731 40.800 0.015 0.000 1.057 71 D HN 0.753 nan 8.370 nan 0.000 0.491 72 L N 2.819 124.017 121.223 -0.042 0.000 1.976 72 L HA -0.330 4.018 4.340 0.013 0.000 0.223 72 L C 2.489 179.314 176.870 -0.076 0.000 1.081 72 L CA 1.905 56.678 54.840 -0.112 0.000 0.784 72 L CB -0.887 41.078 42.059 -0.157 0.000 0.896 72 L HN 0.465 nan 8.230 nan 0.000 0.438 73 T N -1.314 113.218 114.554 -0.036 0.000 2.624 73 T HA -0.257 4.101 4.350 0.013 0.000 0.268 73 T C 1.994 176.681 174.700 -0.021 0.000 1.041 73 T CA 1.787 63.875 62.100 -0.021 0.000 1.159 73 T CB -0.544 68.322 68.868 -0.003 0.000 0.863 73 T HN 0.296 nan 8.240 nan 0.000 0.434 74 S N 1.706 117.398 115.700 -0.014 0.000 2.354 74 S HA -0.087 4.390 4.470 0.013 0.000 0.219 74 S C 1.999 176.590 174.600 -0.015 0.000 1.035 74 S CA 1.331 59.527 58.200 -0.005 0.000 1.037 74 S CB -0.774 62.430 63.200 0.006 0.000 0.956 74 S HN 0.391 nan 8.310 nan 0.000 0.428 75 L N 2.106 123.312 121.223 -0.028 0.000 2.081 75 L HA -0.130 4.218 4.340 0.013 0.000 0.212 75 L C 2.371 179.208 176.870 -0.056 0.000 1.080 75 L CA 2.243 57.060 54.840 -0.039 0.000 0.754 75 L CB -1.039 40.977 42.059 -0.072 0.000 0.893 75 L HN 0.381 nan 8.230 nan 0.000 0.433 76 S N -0.574 115.081 115.700 -0.075 0.000 2.365 76 S HA -0.292 4.186 4.470 0.013 0.000 0.225 76 S C 2.094 176.664 174.600 -0.050 0.000 1.039 76 S CA 1.846 60.003 58.200 -0.072 0.000 1.033 76 S CB -0.367 62.800 63.200 -0.056 0.000 0.887 76 S HN 0.637 nan 8.310 nan 0.000 0.447 77 K N 0.384 120.762 120.400 -0.036 0.000 2.002 77 K HA -0.020 4.308 4.320 0.013 0.000 0.209 77 K C 2.161 178.731 176.600 -0.050 0.000 1.048 77 K CA 1.750 58.016 56.287 -0.035 0.000 0.930 77 K CB -0.524 31.966 32.500 -0.017 0.000 0.714 77 K HN 0.445 nan 8.250 nan 0.000 0.438 78 I N 1.541 122.091 120.570 -0.033 0.000 2.315 78 I HA -0.294 3.884 4.170 0.013 0.000 0.251 78 I C 2.057 178.162 176.117 -0.020 0.000 1.125 78 I CA 1.196 62.459 61.300 -0.062 0.000 1.392 78 I CB -0.237 37.758 38.000 -0.010 0.000 1.065 78 I HN 0.137 nan 8.210 nan 0.000 0.424 79 L N -0.140 121.103 121.223 0.034 0.000 2.362 79 L HA -0.135 4.213 4.340 0.013 0.000 0.219 79 L C 2.556 179.350 176.870 -0.127 0.000 1.134 79 L CA 0.847 55.733 54.840 0.077 0.000 0.807 79 L CB -0.523 41.552 42.059 0.026 0.000 0.927 79 L HN 0.192 nan 8.230 nan 0.000 0.447 80 R N -0.757 119.653 120.500 -0.150 0.000 2.092 80 R HA -0.123 4.224 4.340 0.013 0.000 0.231 80 R C 2.357 178.485 176.300 -0.286 0.000 1.119 80 R CA 1.501 57.495 56.100 -0.177 0.000 0.970 80 R CB -0.611 29.621 30.300 -0.113 0.000 0.864 80 R HN 0.403 nan 8.270 nan 0.000 0.440 81 C N 0.329 119.389 119.300 -0.400 0.000 2.410 81 C HA -0.009 4.459 4.460 0.013 0.000 0.281 81 C C 1.641 176.124 174.990 -0.845 0.000 1.318 81 C CA 0.012 58.722 59.018 -0.513 0.000 1.776 81 C CB -1.435 25.903 27.740 -0.669 0.000 1.942 81 C HN 0.479 nan 8.230 nan 0.000 0.508 82 G N 3.134 111.173 108.800 -1.269 0.000 2.346 82 G HA2 0.213 4.180 3.960 0.013 0.000 0.275 82 G HA3 0.213 4.180 3.960 0.013 0.000 0.275 82 G C 0.088 174.692 174.900 -0.493 0.000 1.190 82 G CA -0.239 44.081 45.100 -1.299 0.000 1.015 82 G HN 0.696 nan 8.290 nan 0.000 0.441 83 N N 3.161 121.658 118.700 -0.339 0.000 2.400 83 N HA -0.045 4.702 4.740 0.013 0.000 0.267 83 N C 0.165 175.620 175.510 -0.091 0.000 1.208 83 N CA -0.575 52.382 53.050 -0.155 0.000 0.951 83 N CB 0.558 38.990 38.487 -0.092 0.000 1.227 83 N HN 0.531 nan 8.380 nan 0.000 0.488 84 N N 2.427 121.080 118.700 -0.078 0.000 2.447 84 N HA -0.051 4.697 4.740 0.013 0.000 0.263 84 N C -0.195 175.317 175.510 0.003 0.000 1.226 84 N CA 0.662 53.692 53.050 -0.034 0.000 0.906 84 N CB -0.060 38.402 38.487 -0.041 0.000 1.060 84 N HN 0.729 nan 8.380 nan 0.000 0.468 85 T N -0.981 113.597 114.554 0.040 0.000 4.401 85 T HA -0.129 4.229 4.350 0.013 0.000 0.341 85 T C -1.220 173.522 174.700 0.071 0.000 0.757 85 T CA 0.128 62.262 62.100 0.056 0.000 2.001 85 T CB -2.360 66.528 68.868 0.034 0.000 1.884 85 T HN 0.739 nan 8.240 nan 0.000 0.964 86 D N 0.826 121.291 120.400 0.107 0.000 3.595 86 D HA 0.289 4.937 4.640 0.013 0.000 0.253 86 D C 0.081 176.484 176.300 0.171 0.000 1.395 86 D CA 0.403 54.477 54.000 0.122 0.000 0.820 86 D CB 0.543 41.399 40.800 0.093 0.000 1.431 86 D HN 0.646 nan 8.370 nan 0.000 0.690 87 T N 0.303 114.974 114.554 0.194 0.000 4.709 87 T HA -0.179 4.178 4.350 0.013 0.000 0.318 87 T C -0.038 174.778 174.700 0.194 0.000 0.912 87 T CA -0.356 61.852 62.100 0.181 0.000 2.148 87 T CB -1.413 67.536 68.868 0.134 0.000 1.896 87 T HN 0.273 nan 8.240 nan 0.000 1.026 88 L N 2.825 124.194 121.223 0.242 0.000 2.534 88 L HA 0.485 4.832 4.340 0.013 0.000 0.271 88 L C 0.268 177.226 176.870 0.147 0.000 1.178 88 L CA 1.009 55.929 54.840 0.133 0.000 0.907 88 L CB 0.370 42.517 42.059 0.147 0.000 1.164 88 L HN 0.324 nan 8.230 nan 0.000 0.482 89 T N 6.785 121.331 114.554 -0.014 0.000 2.779 89 T HA 0.534 4.892 4.350 0.013 0.000 0.280 89 T C -0.045 174.585 174.700 -0.116 0.000 0.987 89 T CA -0.480 61.589 62.100 -0.051 0.000 0.966 89 T CB 0.897 69.726 68.868 -0.065 0.000 0.933 89 T HN 0.470 nan 8.240 nan 0.000 0.442 90 L N 3.719 124.857 121.223 -0.142 0.000 2.343 90 L HA 0.686 5.034 4.340 0.013 0.000 0.275 90 L C -0.339 176.421 176.870 -0.183 0.000 1.056 90 L CA -0.874 53.863 54.840 -0.171 0.000 0.804 90 L CB 1.179 43.117 42.059 -0.201 0.000 1.203 90 L HN 0.506 nan 8.230 nan 0.000 0.440 91 I N 1.419 121.899 120.570 -0.150 0.000 2.752 91 I HA 0.728 4.906 4.170 0.013 0.000 0.295 91 I C -0.790 175.258 176.117 -0.115 0.000 1.219 91 I CA -0.344 60.870 61.300 -0.144 0.000 1.030 91 I CB 2.367 40.295 38.000 -0.119 0.000 1.259 91 I HN 0.747 nan 8.210 nan 0.000 0.423 92 A N 4.281 127.028 122.820 -0.122 0.000 2.602 92 A HA 0.729 5.057 4.320 0.013 0.000 0.290 92 A C -1.890 175.636 177.584 -0.097 0.000 1.114 92 A CA -0.603 51.380 52.037 -0.091 0.000 0.683 92 A CB 2.070 21.022 19.000 -0.080 0.000 1.281 92 A HN 0.622 nan 8.150 nan 0.000 0.416 93 D N -0.746 119.616 120.400 -0.064 0.000 2.654 93 D HA 0.272 4.920 4.640 0.013 0.000 0.255 93 D C 0.375 176.665 176.300 -0.017 0.000 1.101 93 D CA -0.636 53.333 54.000 -0.052 0.000 1.116 93 D CB 1.088 41.870 40.800 -0.030 0.000 1.348 93 D HN 0.450 nan 8.370 nan 0.000 0.609 94 N N -0.065 118.652 118.700 0.029 0.000 2.058 94 N HA -0.136 4.611 4.740 0.013 0.000 0.200 94 N C 0.413 175.993 175.510 0.117 0.000 1.033 94 N CA 1.436 54.572 53.050 0.144 0.000 0.880 94 N CB -0.550 38.007 38.487 0.117 0.000 1.069 94 N HN 0.305 nan 8.380 nan 0.000 0.461 95 T N 3.127 117.715 114.554 0.057 0.000 2.786 95 T HA 0.440 4.797 4.350 0.013 0.000 0.283 95 T C -2.522 172.191 174.700 0.023 0.000 0.992 95 T CA -1.137 60.987 62.100 0.040 0.000 0.954 95 T CB 2.454 71.338 68.868 0.028 0.000 0.934 95 T HN 0.091 nan 8.240 nan 0.000 0.440 96 P HA 0.444 nan 4.420 nan 0.000 0.301 96 P C -0.297 177.013 177.300 0.016 0.000 1.338 96 P CA -0.597 62.510 63.100 0.011 0.000 0.834 96 P CB 1.375 33.080 31.700 0.008 0.000 0.967 97 D N 0.577 120.983 120.400 0.011 0.000 2.441 97 D HA 0.054 4.702 4.640 0.013 0.000 0.210 97 D C -0.299 176.010 176.300 0.014 0.000 1.102 97 D CA -0.080 53.929 54.000 0.015 0.000 0.840 97 D CB 0.241 41.049 40.800 0.012 0.000 0.990 97 D HN 0.335 nan 8.370 nan 0.000 0.505 98 S N -0.408 115.298 115.700 0.009 0.000 2.542 98 S HA 0.450 4.927 4.470 0.013 0.000 0.276 98 S C -1.104 173.494 174.600 -0.003 0.000 1.148 98 S CA -1.075 57.130 58.200 0.008 0.000 0.886 98 S CB 1.369 64.574 63.200 0.009 0.000 1.109 98 S HN 0.192 nan 8.310 nan 0.000 0.458 99 I N 2.289 122.856 120.570 -0.005 0.000 2.359 99 I HA 0.577 4.755 4.170 0.013 0.000 0.294 99 I C -1.464 174.638 176.117 -0.025 0.000 0.987 99 I CA -1.315 59.970 61.300 -0.025 0.000 1.225 99 I CB 0.716 38.697 38.000 -0.032 0.000 1.366 99 I HN 0.701 nan 8.210 nan 0.000 0.466 100 I N 7.747 128.291 120.570 -0.044 0.000 2.392 100 I HA 0.317 4.494 4.170 0.013 0.000 0.295 100 I C -0.880 175.194 176.117 -0.070 0.000 0.985 100 I CA -0.211 61.067 61.300 -0.037 0.000 1.221 100 I CB 1.561 39.536 38.000 -0.041 0.000 1.366 100 I HN 0.372 nan 8.210 nan 0.000 0.467 101 L N 7.077 128.262 121.223 -0.063 0.000 2.343 101 L HA 0.476 4.824 4.340 0.013 0.000 0.278 101 L C -0.814 175.936 176.870 -0.200 0.000 0.996 101 L CA -0.082 54.644 54.840 -0.190 0.000 0.831 101 L CB 1.206 43.100 42.059 -0.275 0.000 1.232 101 L HN 0.354 nan 8.230 nan 0.000 0.413 102 L N 4.346 125.438 121.223 -0.218 0.000 2.297 102 L HA 0.471 4.819 4.340 0.013 0.000 0.277 102 L C -0.394 176.397 176.870 -0.131 0.000 1.040 102 L CA -0.254 54.523 54.840 -0.105 0.000 0.867 102 L CB 0.211 42.245 42.059 -0.042 0.000 1.244 102 L HN 0.384 nan 8.230 nan 0.000 0.433 103 F N 1.814 121.861 119.950 0.162 0.000 2.403 103 F HA 0.421 4.956 4.527 0.013 0.000 0.320 103 F C 0.720 176.584 175.800 0.106 0.000 1.176 103 F CA -0.005 58.071 58.000 0.127 0.000 1.206 103 F CB 0.847 39.928 39.000 0.134 0.000 1.235 103 F HN 0.463 nan 8.300 nan 0.000 0.565 104 E N -0.202 120.175 120.200 0.296 0.000 2.447 104 E HA 0.299 4.657 4.350 0.013 0.000 0.279 104 E C -2.217 174.464 176.600 0.135 0.000 1.053 104 E CA -0.836 55.667 56.400 0.173 0.000 0.840 104 E CB 1.901 31.674 29.700 0.122 0.000 1.409 104 E HN 0.475 nan 8.360 nan 0.000 0.461 105 D N 0.411 120.867 120.400 0.093 0.000 2.896 105 D HA 0.184 4.832 4.640 0.013 0.000 0.241 105 D C 0.461 176.795 176.300 0.057 0.000 1.188 105 D CA -0.173 53.869 54.000 0.070 0.000 0.879 105 D CB 2.156 42.989 40.800 0.054 0.000 1.553 105 D HN 0.544 nan 8.370 nan 0.000 0.515 106 T N -0.621 113.964 114.554 0.053 0.000 2.701 106 T HA -0.079 4.279 4.350 0.013 0.000 0.263 106 T C 1.233 175.953 174.700 0.034 0.000 1.040 106 T CA 0.822 62.948 62.100 0.044 0.000 1.147 106 T CB 0.370 69.263 68.868 0.043 0.000 0.865 106 T HN 0.102 nan 8.240 nan 0.000 0.426 107 K N 0.011 120.429 120.400 0.031 0.000 2.438 107 K HA 0.330 4.658 4.320 0.013 0.000 0.206 107 K C 1.683 178.296 176.600 0.023 0.000 1.081 107 K CA -0.004 56.297 56.287 0.025 0.000 1.053 107 K CB 0.666 33.180 32.500 0.022 0.000 0.908 107 K HN 0.332 nan 8.250 nan 0.000 0.556 108 K N 0.518 120.934 120.400 0.026 0.000 2.262 108 K HA -0.041 4.287 4.320 0.013 0.000 0.200 108 K C -0.016 176.600 176.600 0.027 0.000 1.049 108 K CA 0.494 56.795 56.287 0.024 0.000 0.979 108 K CB 0.242 32.757 32.500 0.024 0.000 0.773 108 K HN -0.062 nan 8.250 nan 0.000 0.474 109 D N 1.082 121.502 120.400 0.033 0.000 2.947 109 D HA -0.147 4.501 4.640 0.013 0.000 0.224 109 D C -1.079 175.242 176.300 0.035 0.000 1.132 109 D CA 0.558 54.578 54.000 0.033 0.000 0.801 109 D CB -1.037 39.778 40.800 0.025 0.000 1.097 109 D HN 0.165 nan 8.370 nan 0.000 0.431 110 R N 0.867 121.393 120.500 0.043 0.000 2.233 110 R HA 0.500 4.848 4.340 0.013 0.000 0.334 110 R C 0.321 176.666 176.300 0.075 0.000 1.037 110 R CA -0.580 55.550 56.100 0.050 0.000 0.920 110 R CB 1.113 31.441 30.300 0.046 0.000 1.137 110 R HN 0.307 nan 8.270 nan 0.000 0.492 111 I N 2.094 122.705 120.570 0.068 0.000 2.353 111 I HA 0.446 4.623 4.170 0.013 0.000 0.293 111 I C -0.686 175.481 176.117 0.082 0.000 0.992 111 I CA -0.314 61.040 61.300 0.089 0.000 1.268 111 I CB 1.081 39.116 38.000 0.058 0.000 1.387 111 I HN 0.628 nan 8.210 nan 0.000 0.478 112 A N 5.136 128.049 122.820 0.154 0.000 2.355 112 A HA 0.766 5.094 4.320 0.013 0.000 0.317 112 A C -0.306 177.313 177.584 0.058 0.000 1.094 112 A CA -0.501 51.584 52.037 0.081 0.000 0.764 112 A CB 1.423 20.552 19.000 0.216 0.000 1.230 112 A HN 0.832 nan 8.150 nan 0.000 0.448 113 G N 1.462 110.151 108.800 -0.186 0.000 2.788 113 G HA2 0.553 4.520 3.960 0.013 0.000 0.327 113 G HA3 0.553 4.520 3.960 0.013 0.000 0.327 113 G C -1.115 173.667 174.900 -0.197 0.000 1.249 113 G CA -0.138 44.897 45.100 -0.108 0.000 1.063 113 G HN 0.475 nan 8.290 nan 0.000 0.497 114 Y N 1.242 121.551 120.300 0.016 0.000 2.360 114 Y HA 0.657 5.215 4.550 0.013 0.000 0.337 114 Y C 0.698 176.591 175.900 -0.012 0.000 1.039 114 Y CA -1.082 57.035 58.100 0.028 0.000 1.109 114 Y CB 2.338 40.850 38.460 0.088 0.000 1.201 114 Y HN 0.439 nan 8.280 nan 0.000 0.458 115 S N 3.491 119.277 115.700 0.143 0.000 2.532 115 S HA 0.759 5.236 4.470 0.013 0.000 0.301 115 S C -1.604 173.042 174.600 0.077 0.000 1.083 115 S CA -0.654 57.590 58.200 0.073 0.000 1.025 115 S CB 1.133 64.353 63.200 0.034 0.000 1.056 115 S HN 0.637 nan 8.310 nan 0.000 0.494 116 L N 3.711 124.963 121.223 0.047 0.000 2.381 116 L HA 0.599 4.946 4.340 0.013 0.000 0.274 116 L C -0.707 176.180 176.870 0.028 0.000 0.988 116 L CA -0.436 54.428 54.840 0.040 0.000 0.824 116 L CB 1.578 43.655 42.059 0.031 0.000 1.263 116 L HN 0.620 nan 8.230 nan 0.000 0.410 117 K N 6.127 126.544 120.400 0.029 0.000 2.419 117 K HA 0.148 4.476 4.320 0.013 0.000 0.282 117 K C -0.468 176.148 176.600 0.027 0.000 1.056 117 K CA 0.045 56.348 56.287 0.025 0.000 1.035 117 K CB 0.163 32.678 32.500 0.025 0.000 0.921 117 K HN 0.669 nan 8.250 nan 0.000 0.472 118 L N 3.905 125.144 121.223 0.027 0.000 2.453 118 L HA -0.011 4.337 4.340 0.013 0.000 0.272 118 L C 1.883 178.776 176.870 0.038 0.000 1.182 118 L CA -0.176 54.685 54.840 0.035 0.000 0.858 118 L CB 0.468 42.548 42.059 0.035 0.000 1.120 118 L HN 0.522 nan 8.230 nan 0.000 0.474 119 M N 0.469 120.096 119.600 0.046 0.000 2.193 119 M HA -0.010 4.477 4.480 0.013 0.000 0.265 119 M C -0.026 176.301 176.300 0.045 0.000 1.071 119 M CA 0.828 56.154 55.300 0.044 0.000 1.140 119 M CB -0.605 32.025 32.600 0.049 0.000 1.369 119 M HN 0.583 nan 8.290 nan 0.000 0.423 120 D N 1.503 121.935 120.400 0.054 0.000 4.161 120 D HA -0.126 4.522 4.640 0.013 0.000 0.246 120 D C -1.029 175.301 176.300 0.050 0.000 1.064 120 D CA 0.465 54.496 54.000 0.052 0.000 1.187 120 D CB -1.001 39.824 40.800 0.042 0.000 0.871 120 D HN 0.265 nan 8.370 nan 0.000 0.413 121 I N 0.787 121.392 120.570 0.059 0.000 2.693 121 I HA 0.327 4.505 4.170 0.013 0.000 0.303 121 I C 0.570 176.721 176.117 0.057 0.000 1.025 121 I CA -1.089 60.244 61.300 0.054 0.000 1.086 121 I CB 1.489 39.523 38.000 0.057 0.000 1.268 121 I HN -0.096 nan 8.210 nan 0.000 0.440 122 D N 3.731 124.162 120.400 0.050 0.000 2.351 122 D HA 0.338 4.985 4.640 0.013 0.000 0.251 122 D C -0.177 176.160 176.300 0.062 0.000 1.137 122 D CA 0.042 54.073 54.000 0.051 0.000 0.879 122 D CB 1.675 42.500 40.800 0.041 0.000 1.181 122 D HN 0.607 nan 8.370 nan 0.000 0.448 123 A N 2.519 125.385 122.820 0.075 0.000 2.801 123 A HA 0.137 4.464 4.320 0.013 0.000 0.344 123 A C -0.140 177.517 177.584 0.122 0.000 1.322 123 A CA -0.692 51.411 52.037 0.109 0.000 0.913 123 A CB 0.147 19.229 19.000 0.137 0.000 1.140 123 A HN 0.245 nan 8.150 nan 0.000 0.487 124 D N 1.849 122.304 120.400 0.091 0.000 2.402 124 D HA 0.250 4.898 4.640 0.013 0.000 0.235 124 D C -0.884 175.477 176.300 0.101 0.000 1.226 124 D CA 0.314 54.365 54.000 0.086 0.000 0.918 124 D CB -0.120 40.705 40.800 0.041 0.000 1.043 124 D HN 0.343 nan 8.370 nan 0.000 0.506 125 F N 3.356 123.307 119.950 0.001 0.000 2.385 125 F HA 0.398 4.933 4.527 0.013 0.000 0.336 125 F C -0.351 175.440 175.800 -0.016 0.000 1.100 125 F CA -0.652 57.346 58.000 -0.003 0.000 1.116 125 F CB 0.757 39.760 39.000 0.006 0.000 1.166 125 F HN 0.158 nan 8.300 nan 0.000 0.511 126 L N 5.834 126.918 121.223 -0.232 0.000 2.346 126 L HA 0.486 4.834 4.340 0.013 0.000 0.276 126 L C -0.583 176.231 176.870 -0.094 0.000 1.006 126 L CA -0.989 53.769 54.840 -0.137 0.000 0.817 126 L CB 1.624 43.550 42.059 -0.222 0.000 1.272 126 L HN 0.422 nan 8.230 nan 0.000 0.421 127 K N 4.860 125.238 120.400 -0.037 0.000 2.679 127 K HA 0.319 4.647 4.320 0.013 0.000 0.188 127 K C 0.267 176.806 176.600 -0.102 0.000 1.055 127 K CA -0.073 56.195 56.287 -0.031 0.000 1.006 127 K CB 1.000 33.538 32.500 0.064 0.000 1.317 127 K HN 0.601 nan 8.250 nan 0.000 0.584 128 I N -2.324 118.103 120.570 -0.240 0.000 3.875 128 I HA 0.201 4.379 4.170 0.013 0.000 0.329 128 I C 0.604 176.630 176.117 -0.152 0.000 1.295 128 I CA -0.401 60.773 61.300 -0.210 0.000 1.129 128 I CB 0.031 37.877 38.000 -0.256 0.000 1.008 128 I HN 0.183 nan 8.210 nan 0.000 0.413 129 E N 3.361 123.495 120.200 -0.111 0.000 2.417 129 E HA 0.025 4.383 4.350 0.013 0.000 0.261 129 E C -0.086 176.551 176.600 0.061 0.000 1.000 129 E CA -0.118 56.370 56.400 0.147 0.000 0.919 129 E CB 0.685 30.524 29.700 0.232 0.000 0.955 129 E HN 0.245 nan 8.360 nan 0.000 0.455 130 E N 3.450 123.645 120.200 -0.008 0.000 2.345 130 E HA 0.005 4.363 4.350 0.013 0.000 0.259 130 E C 0.654 177.106 176.600 -0.246 0.000 1.117 130 E CA -0.196 56.034 56.400 -0.284 0.000 0.913 130 E CB 1.203 30.487 29.700 -0.693 0.000 1.057 130 E HN 0.551 nan 8.360 nan 0.000 0.432 131 L N 0.999 122.098 121.223 -0.207 0.000 2.013 131 L HA -0.049 4.299 4.340 0.013 0.000 0.204 131 L C 0.998 177.764 176.870 -0.173 0.000 1.081 131 L CA 1.572 56.338 54.840 -0.123 0.000 0.751 131 L CB 0.026 42.035 42.059 -0.082 0.000 0.901 131 L HN 0.424 nan 8.230 nan 0.000 0.440 132 Q N -0.335 119.328 119.800 -0.227 0.000 2.279 132 Q HA 0.167 4.514 4.340 0.013 0.000 0.256 132 Q C -1.753 174.052 176.000 -0.325 0.000 0.937 132 Q CA -0.427 55.268 55.803 -0.180 0.000 0.933 132 Q CB 0.874 29.545 28.738 -0.113 0.000 1.189 132 Q HN 0.318 nan 8.270 nan 0.000 0.417 133 Y N 2.539 122.817 120.300 -0.037 0.000 2.352 133 Y HA 0.091 4.649 4.550 0.012 0.000 0.339 133 Y C 0.767 176.636 175.900 -0.051 0.000 0.992 133 Y CA -0.750 57.322 58.100 -0.046 0.000 1.100 133 Y CB 1.597 40.016 38.460 -0.067 0.000 1.192 133 Y HN 0.710 nan 8.280 nan 0.000 0.458 134 D N 0.751 121.210 120.400 0.099 0.000 2.157 134 D HA -0.163 4.485 4.640 0.013 0.000 0.191 134 D C 0.049 176.361 176.300 0.020 0.000 1.004 134 D CA 1.651 55.672 54.000 0.036 0.000 0.854 134 D CB 0.149 40.965 40.800 0.026 0.000 0.936 134 D HN 0.298 nan 8.370 nan 0.000 0.446 135 S N -1.773 113.940 115.700 0.021 0.000 2.540 135 S HA 0.515 4.993 4.470 0.013 0.000 0.275 135 S C -0.654 173.903 174.600 -0.072 0.000 1.123 135 S CA -0.766 57.416 58.200 -0.031 0.000 0.907 135 S CB 2.468 65.631 63.200 -0.062 0.000 1.081 135 S HN -0.073 nan 8.310 nan 0.000 0.476 136 T N 3.452 117.952 114.554 -0.090 0.000 2.856 136 T HA 0.788 5.145 4.350 0.013 0.000 0.283 136 T C -0.717 173.891 174.700 -0.154 0.000 1.008 136 T CA -0.646 61.366 62.100 -0.146 0.000 0.997 136 T CB 0.853 69.657 68.868 -0.106 0.000 0.992 136 T HN 0.636 nan 8.240 nan 0.000 0.454 137 L N -0.464 120.635 121.223 -0.206 0.000 2.540 137 L HA 0.959 5.307 4.340 0.013 0.000 0.256 137 L C -1.059 175.676 176.870 -0.224 0.000 1.001 137 L CA -1.007 53.722 54.840 -0.184 0.000 0.843 137 L CB 2.393 44.351 42.059 -0.169 0.000 1.436 137 L HN 0.668 nan 8.230 nan 0.000 0.410 138 S N 2.041 117.630 115.700 -0.186 0.000 2.720 138 S HA 0.747 5.225 4.470 0.013 0.000 0.278 138 S C -0.743 173.761 174.600 -0.160 0.000 1.172 138 S CA -0.747 57.335 58.200 -0.197 0.000 1.019 138 S CB 1.119 64.221 63.200 -0.163 0.000 1.049 138 S HN 1.020 nan 8.310 nan 0.000 0.483 139 L N -0.737 120.381 121.223 -0.174 0.000 2.271 139 L HA 0.928 5.276 4.340 0.013 0.000 0.265 139 L C -3.144 173.677 176.870 -0.082 0.000 1.013 139 L CA -2.969 51.797 54.840 -0.124 0.000 0.820 139 L CB 0.738 42.734 42.059 -0.106 0.000 1.352 139 L HN 0.224 nan 8.230 nan 0.000 0.443 140 P HA 0.159 nan 4.420 nan 0.000 0.282 140 P C 0.512 177.846 177.300 0.056 0.000 1.262 140 P CA -0.308 62.795 63.100 0.005 0.000 0.773 140 P CB 1.438 33.138 31.700 0.001 0.000 0.879 141 S N 2.198 117.964 115.700 0.111 0.000 2.393 141 S HA -0.282 4.195 4.470 0.013 0.000 0.234 141 S C 1.713 176.410 174.600 0.161 0.000 1.064 141 S CA 2.246 60.583 58.200 0.229 0.000 1.088 141 S CB -1.772 61.609 63.200 0.301 0.000 0.939 141 S HN 0.433 nan 8.310 nan 0.000 0.448 142 S N 1.636 117.381 115.700 0.074 0.000 2.383 142 S HA -0.139 4.338 4.470 0.013 0.000 0.229 142 S C 1.921 176.522 174.600 0.000 0.000 1.030 142 S CA 1.422 59.633 58.200 0.019 0.000 1.002 142 S CB -0.438 62.761 63.200 -0.002 0.000 0.829 142 S HN 0.765 nan 8.310 nan 0.000 0.467 143 E N 0.265 120.474 120.200 0.015 0.000 2.033 143 E HA -0.072 4.286 4.350 0.013 0.000 0.189 143 E C 1.801 178.383 176.600 -0.031 0.000 0.979 143 E CA 0.570 56.959 56.400 -0.019 0.000 0.802 143 E CB -0.197 29.492 29.700 -0.019 0.000 0.763 143 E HN 0.406 nan 8.360 nan 0.000 0.449 144 F N 1.292 121.146 119.950 -0.159 0.000 2.120 144 F HA -0.252 4.282 4.527 0.012 0.000 0.300 144 F C 2.499 178.195 175.800 -0.174 0.000 1.095 144 F CA 1.681 59.555 58.000 -0.211 0.000 1.249 144 F CB -0.809 38.120 39.000 -0.118 0.000 0.995 144 F HN -0.008 nan 8.300 nan 0.000 0.480 145 S N -0.371 115.247 115.700 -0.138 0.000 2.365 145 S HA -0.307 4.171 4.470 0.013 0.000 0.225 145 S C 2.124 176.577 174.600 -0.246 0.000 1.039 145 S CA 1.898 59.969 58.200 -0.216 0.000 1.033 145 S CB -0.385 62.755 63.200 -0.100 0.000 0.887 145 S HN 0.405 nan 8.310 nan 0.000 0.447 146 K N 0.966 121.254 120.400 -0.186 0.000 1.973 146 K HA 0.094 4.421 4.320 0.013 0.000 0.210 146 K C 1.894 178.365 176.600 -0.216 0.000 1.045 146 K CA 1.607 57.794 56.287 -0.166 0.000 0.937 146 K CB -0.624 31.806 32.500 -0.117 0.000 0.721 146 K HN 0.381 nan 8.250 nan 0.000 0.438 147 I N 0.320 120.729 120.570 -0.268 0.000 2.229 147 I HA -0.356 3.822 4.170 0.013 0.000 0.250 147 I C 2.017 177.925 176.117 -0.348 0.000 1.096 147 I CA 1.179 62.282 61.300 -0.328 0.000 1.358 147 I CB -0.251 37.433 38.000 -0.527 0.000 1.047 147 I HN 0.036 nan 8.210 nan 0.000 0.422 148 V N 0.218 119.843 119.914 -0.482 0.000 2.239 148 V HA -0.265 3.863 4.120 0.013 0.000 0.242 148 V C 2.563 178.504 176.094 -0.254 0.000 1.038 148 V CA 1.889 63.931 62.300 -0.430 0.000 1.002 148 V CB -0.655 30.789 31.823 -0.632 0.000 0.641 148 V HN 0.333 nan 8.190 nan 0.000 0.449 149 R N -0.233 120.125 120.500 -0.237 0.000 2.117 149 R HA -0.211 4.137 4.340 0.013 0.000 0.243 149 R C 2.035 178.264 176.300 -0.119 0.000 1.143 149 R CA 2.106 58.109 56.100 -0.161 0.000 0.968 149 R CB -0.308 29.904 30.300 -0.147 0.000 0.863 149 R HN 0.552 nan 8.270 nan 0.000 0.444 150 D N -0.048 120.280 120.400 -0.121 0.000 2.103 150 D HA -0.111 4.537 4.640 0.013 0.000 0.199 150 D C 1.864 178.127 176.300 -0.061 0.000 0.978 150 D CA 1.004 54.953 54.000 -0.084 0.000 0.829 150 D CB -0.090 40.659 40.800 -0.084 0.000 0.981 150 D HN 0.203 nan 8.370 nan 0.000 0.464 151 L N 0.327 121.512 121.223 -0.063 0.000 2.093 151 L HA -0.108 4.240 4.340 0.013 0.000 0.208 151 L C 2.359 179.215 176.870 -0.023 0.000 1.085 151 L CA 0.785 55.611 54.840 -0.024 0.000 0.755 151 L CB -0.459 41.604 42.059 0.006 0.000 0.904 151 L HN 0.010 nan 8.230 nan 0.000 0.435 152 S N -0.771 114.899 115.700 -0.050 0.000 2.465 152 S HA -0.190 4.287 4.470 0.013 0.000 0.241 152 S C 1.939 176.517 174.600 -0.037 0.000 1.000 152 S CA 1.036 59.209 58.200 -0.046 0.000 0.964 152 S CB -0.013 63.140 63.200 -0.078 0.000 0.763 152 S HN 0.390 nan 8.310 nan 0.000 0.512 153 Q N 0.793 120.572 119.800 -0.036 0.000 1.994 153 Q HA 0.030 4.378 4.340 0.013 0.000 0.198 153 Q C 2.327 178.317 176.000 -0.016 0.000 0.976 153 Q CA 1.376 57.162 55.803 -0.028 0.000 0.828 153 Q CB -0.805 27.916 28.738 -0.030 0.000 0.894 153 Q HN 0.527 nan 8.270 nan 0.000 0.432 154 L N 0.161 121.379 121.223 -0.008 0.000 1.970 154 L HA -0.120 4.228 4.340 0.013 0.000 0.212 154 L C 1.708 178.582 176.870 0.006 0.000 1.071 154 L CA 1.016 55.856 54.840 0.001 0.000 0.751 154 L CB -0.445 41.618 42.059 0.008 0.000 0.889 154 L HN 0.003 nan 8.230 nan 0.000 0.432 155 S N -1.642 114.066 115.700 0.013 0.000 2.718 155 S HA 0.183 4.661 4.470 0.013 0.000 0.300 155 S C 0.309 174.920 174.600 0.019 0.000 1.117 155 S CA -0.715 57.498 58.200 0.022 0.000 1.002 155 S CB 1.301 64.524 63.200 0.038 0.000 1.092 155 S HN 0.136 nan 8.310 nan 0.000 0.542 156 D N 0.768 121.184 120.400 0.027 0.000 2.367 156 D HA 0.255 4.903 4.640 0.013 0.000 0.207 156 D C -0.497 175.840 176.300 0.060 0.000 1.034 156 D CA 0.509 54.526 54.000 0.029 0.000 0.861 156 D CB 0.455 41.270 40.800 0.025 0.000 0.943 156 D HN 0.328 nan 8.370 nan 0.000 0.515 157 S N 0.509 116.252 115.700 0.071 0.000 2.718 157 S HA 0.439 4.917 4.470 0.013 0.000 0.294 157 S C 0.020 174.687 174.600 0.111 0.000 1.157 157 S CA -0.564 57.697 58.200 0.101 0.000 1.121 157 S CB 1.440 64.691 63.200 0.084 0.000 1.015 157 S HN 0.028 nan 8.310 nan 0.000 0.479 158 I N 3.535 124.198 120.570 0.155 0.000 2.331 158 I HA 0.307 4.485 4.170 0.013 0.000 0.292 158 I C 0.064 176.323 176.117 0.237 0.000 0.998 158 I CA -0.545 60.861 61.300 0.177 0.000 1.267 158 I CB 0.971 39.078 38.000 0.179 0.000 1.386 158 I HN 0.425 nan 8.210 nan 0.000 0.476 159 N N 8.079 126.886 118.700 0.180 0.000 2.419 159 N HA 0.454 5.202 4.740 0.013 0.000 0.277 159 N C -1.123 174.468 175.510 0.136 0.000 1.006 159 N CA -0.317 52.823 53.050 0.150 0.000 0.923 159 N CB 0.992 39.519 38.487 0.067 0.000 1.140 159 N HN 0.436 nan 8.380 nan 0.000 0.488 160 I N 3.658 124.319 120.570 0.152 0.000 2.354 160 I HA 0.361 4.539 4.170 0.013 0.000 0.292 160 I C 0.035 176.103 176.117 -0.081 0.000 0.989 160 I CA -0.728 60.538 61.300 -0.056 0.000 1.188 160 I CB 1.072 39.059 38.000 -0.021 0.000 1.342 160 I HN 0.506 nan 8.210 nan 0.000 0.457 161 M N 6.211 125.709 119.600 -0.171 0.000 2.327 161 M HA 0.656 5.144 4.480 0.013 0.000 0.298 161 M C -1.754 174.455 176.300 -0.152 0.000 1.065 161 M CA -0.572 54.654 55.300 -0.123 0.000 0.916 161 M CB 2.293 34.847 32.600 -0.077 0.000 1.630 161 M HN 0.251 nan 8.290 nan 0.000 0.442 162 I N 3.085 123.582 120.570 -0.121 0.000 2.339 162 I HA 0.562 4.739 4.170 0.013 0.000 0.290 162 I C 0.381 176.455 176.117 -0.071 0.000 0.994 162 I CA 0.089 61.324 61.300 -0.108 0.000 1.191 162 I CB 2.087 40.020 38.000 -0.111 0.000 1.343 162 I HN 0.902 nan 8.210 nan 0.000 0.458 163 T N 2.814 117.333 114.554 -0.058 0.000 2.949 163 T HA 0.501 4.858 4.350 0.013 0.000 0.287 163 T C -0.031 174.649 174.700 -0.033 0.000 1.034 163 T CA -1.092 60.984 62.100 -0.040 0.000 1.018 163 T CB 0.937 69.787 68.868 -0.030 0.000 1.135 163 T HN 0.418 nan 8.240 nan 0.000 0.532 164 K N 2.098 122.484 120.400 -0.024 0.000 2.404 164 K HA -0.033 4.295 4.320 0.013 0.000 0.271 164 K C 0.030 176.622 176.600 -0.013 0.000 1.130 164 K CA 0.660 56.936 56.287 -0.018 0.000 1.181 164 K CB -0.197 32.295 32.500 -0.012 0.000 0.840 164 K HN 0.729 nan 8.250 nan 0.000 0.483 165 E N 0.392 120.583 120.200 -0.015 0.000 2.294 165 E HA -0.220 4.138 4.350 0.013 0.000 0.228 165 E C -1.122 175.476 176.600 -0.004 0.000 1.253 165 E CA 1.177 57.573 56.400 -0.007 0.000 0.716 165 E CB -1.110 28.594 29.700 0.007 0.000 1.184 165 E HN 0.546 nan 8.360 nan 0.000 0.374 166 T N -0.116 114.428 114.554 -0.017 0.000 3.483 166 T HA 0.513 4.871 4.350 0.013 0.000 0.329 166 T C -0.279 174.399 174.700 -0.037 0.000 1.014 166 T CA -0.664 61.429 62.100 -0.012 0.000 1.056 166 T CB 0.664 69.529 68.868 -0.005 0.000 1.090 166 T HN 0.125 nan 8.240 nan 0.000 0.460 167 I N 2.583 123.134 120.570 -0.033 0.000 2.377 167 I HA 0.561 4.739 4.170 0.013 0.000 0.293 167 I C 0.106 176.183 176.117 -0.066 0.000 0.987 167 I CA -0.671 60.573 61.300 -0.095 0.000 1.185 167 I CB 1.667 39.623 38.000 -0.074 0.000 1.341 167 I HN 0.250 nan 8.210 nan 0.000 0.455 168 K N 5.749 126.047 120.400 -0.171 0.000 2.535 168 K HA 0.512 4.840 4.320 0.013 0.000 0.253 168 K C -1.555 174.948 176.600 -0.161 0.000 0.953 168 K CA -0.439 55.809 56.287 -0.065 0.000 0.863 168 K CB 0.959 33.438 32.500 -0.036 0.000 1.111 168 K HN 0.320 nan 8.250 nan 0.000 0.431 169 F N 3.868 123.849 119.950 0.051 0.000 2.371 169 F HA 0.299 4.836 4.527 0.016 0.000 0.363 169 F C -0.252 175.578 175.800 0.050 0.000 1.122 169 F CA -0.730 57.311 58.000 0.069 0.000 1.129 169 F CB 1.212 40.258 39.000 0.076 0.000 1.173 169 F HN 0.016 nan 8.300 nan 0.000 0.489 170 V N 3.034 123.052 119.914 0.173 0.000 2.444 170 V HA 0.780 4.908 4.120 0.013 0.000 0.294 170 V C -0.173 175.986 176.094 0.108 0.000 1.022 170 V CA -1.032 61.337 62.300 0.115 0.000 0.850 170 V CB 1.327 33.190 31.823 0.066 0.000 0.992 170 V HN 0.790 nan 8.190 nan 0.000 0.426 171 A N 2.963 125.836 122.820 0.090 0.000 2.318 171 A HA 0.804 5.132 4.320 0.013 0.000 0.324 171 A C -0.754 176.860 177.584 0.050 0.000 1.170 171 A CA -0.323 51.757 52.037 0.071 0.000 0.810 171 A CB 1.102 20.137 19.000 0.058 0.000 1.198 171 A HN 0.765 nan 8.150 nan 0.000 0.484 172 D N 2.032 122.459 120.400 0.046 0.000 2.330 172 D HA 0.479 5.127 4.640 0.013 0.000 0.249 172 D C 0.428 176.747 176.300 0.032 0.000 1.306 172 D CA 0.295 54.316 54.000 0.035 0.000 0.956 172 D CB 0.847 41.667 40.800 0.032 0.000 1.261 172 D HN 0.673 nan 8.370 nan 0.000 0.544 173 G N 1.059 109.875 108.800 0.026 0.000 2.543 173 G HA2 0.188 4.156 3.960 0.013 0.000 0.267 173 G HA3 0.188 4.156 3.960 0.013 0.000 0.267 173 G C 0.794 175.705 174.900 0.018 0.000 1.406 173 G CA -0.150 44.963 45.100 0.022 0.000 1.048 173 G HN 0.456 nan 8.290 nan 0.000 0.548 174 D N -1.383 119.026 120.400 0.015 0.000 2.354 174 D HA -0.076 4.572 4.640 0.013 0.000 0.209 174 D C 2.165 178.470 176.300 0.009 0.000 1.015 174 D CA 0.408 54.415 54.000 0.012 0.000 0.867 174 D CB 0.033 40.840 40.800 0.011 0.000 0.933 174 D HN 0.451 nan 8.370 nan 0.000 0.520 175 I N -1.688 118.886 120.570 0.008 0.000 2.716 175 I HA 0.324 4.502 4.170 0.013 0.000 0.259 175 I C 0.937 177.057 176.117 0.006 0.000 1.172 175 I CA 0.743 62.046 61.300 0.005 0.000 1.478 175 I CB 0.351 38.353 38.000 0.002 0.000 1.104 175 I HN 0.082 nan 8.210 nan 0.000 0.439 176 G N 0.364 109.169 108.800 0.009 0.000 2.317 176 G HA2 0.376 4.343 3.960 0.013 0.000 0.293 176 G HA3 0.376 4.343 3.960 0.013 0.000 0.293 176 G C -1.440 173.468 174.900 0.014 0.000 1.287 176 G CA -0.032 45.074 45.100 0.010 0.000 0.850 176 G HN 0.468 nan 8.290 nan 0.000 0.515 177 S N -1.573 114.136 115.700 0.015 0.000 2.677 177 S HA 0.964 5.441 4.470 0.013 0.000 0.304 177 S C -0.072 174.540 174.600 0.021 0.000 1.108 177 S CA 0.314 58.526 58.200 0.020 0.000 0.944 177 S CB 2.031 65.243 63.200 0.021 0.000 1.127 177 S HN 2.447 nan 8.310 nan 0.000 0.511 178 G N 0.152 108.969 108.800 0.029 0.000 2.732 178 G HA2 0.584 4.552 3.960 0.013 0.000 0.296 178 G HA3 0.584 4.552 3.960 0.013 0.000 0.296 178 G C -1.204 173.725 174.900 0.048 0.000 1.448 178 G CA -0.206 44.913 45.100 0.031 0.000 0.911 178 G HN 1.660 nan 8.290 nan 0.000 0.528 179 S N -0.531 115.201 115.700 0.053 0.000 2.614 179 S HA 0.666 5.144 4.470 0.013 0.000 0.275 179 S C -1.036 173.615 174.600 0.084 0.000 1.161 179 S CA -0.703 57.544 58.200 0.077 0.000 0.969 179 S CB 1.742 64.980 63.200 0.063 0.000 1.059 179 S HN 1.064 nan 8.310 nan 0.000 0.482 180 V N 4.364 124.358 119.914 0.132 0.000 2.370 180 V HA 0.565 4.693 4.120 0.013 0.000 0.283 180 V C -0.413 175.799 176.094 0.197 0.000 1.023 180 V CA -0.521 61.857 62.300 0.130 0.000 0.857 180 V CB 0.890 32.762 31.823 0.082 0.000 0.985 180 V HN 0.927 nan 8.190 nan 0.000 0.443 181 I N 6.691 127.341 120.570 0.133 0.000 2.447 181 I HA 0.584 4.761 4.170 0.013 0.000 0.287 181 I C -0.558 175.621 176.117 0.102 0.000 1.023 181 I CA -0.468 60.906 61.300 0.122 0.000 1.083 181 I CB 1.720 39.766 38.000 0.076 0.000 1.245 181 I HN 0.612 nan 8.210 nan 0.000 0.434 182 I N 2.363 122.999 120.570 0.110 0.000 2.619 182 I HA 0.547 4.725 4.170 0.013 0.000 0.292 182 I C -0.816 175.326 176.117 0.041 0.000 1.100 182 I CA -1.000 60.346 61.300 0.077 0.000 1.043 182 I CB 1.981 40.026 38.000 0.074 0.000 1.239 182 I HN 0.430 nan 8.210 nan 0.000 0.420 183 K N 5.673 126.097 120.400 0.041 0.000 2.295 183 K HA 0.292 4.619 4.320 0.013 0.000 0.270 183 K C -1.710 174.823 176.600 -0.111 0.000 1.011 183 K CA -1.157 55.149 56.287 0.032 0.000 0.953 183 K CB 0.733 33.328 32.500 0.158 0.000 0.956 183 K HN 0.474 nan 8.250 nan 0.000 0.477 184 P HA -0.207 nan 4.420 nan 0.000 0.207 184 P C 0.299 177.464 177.300 -0.225 0.000 0.993 184 P CA 0.868 63.877 63.100 -0.151 0.000 0.885 184 P CB -0.276 31.404 31.700 -0.033 0.000 0.600 185 F N -3.038 116.919 119.950 0.010 0.000 2.183 185 F HA -0.096 4.439 4.527 0.013 0.000 0.318 185 F C -1.586 174.222 175.800 0.014 0.000 0.517 185 F CA -0.772 57.235 58.000 0.012 0.000 0.912 185 F CB -1.807 37.203 39.000 0.017 0.000 4.135 185 F HN 0.367 nan 8.300 nan 0.000 0.137 186 V N 1.728 122.179 119.914 0.895 0.000 2.882 186 V HA 0.351 4.478 4.120 0.013 0.000 0.259 186 V C -0.783 175.360 176.094 0.082 0.000 1.667 186 V CA -0.004 62.554 62.300 0.429 0.000 0.886 186 V CB 1.408 33.363 31.823 0.220 0.000 1.198 186 V HN 1.056 nan 8.190 nan 0.000 0.473 187 D N 6.255 126.676 120.400 0.035 0.000 2.369 187 D HA 0.218 4.866 4.640 0.013 0.000 0.211 187 D C 1.335 177.600 176.300 -0.059 0.000 1.077 187 D CA 0.127 54.061 54.000 -0.110 0.000 0.842 187 D CB 0.345 41.056 40.800 -0.147 0.000 0.947 187 D HN 0.583 nan 8.370 nan 0.000 0.509 188 M N 0.373 119.971 119.600 -0.005 0.000 2.282 188 M HA -0.267 4.221 4.480 0.013 0.000 0.199 188 M C 0.750 177.034 176.300 -0.025 0.000 0.349 188 M CA 0.904 56.200 55.300 -0.006 0.000 0.416 188 M CB -1.590 30.998 32.600 -0.019 0.000 1.366 188 M HN 0.163 nan 8.290 nan 0.000 0.907 189 E N -0.460 119.726 120.200 -0.023 0.000 3.722 189 E HA 0.262 4.620 4.350 0.013 0.000 0.276 189 E C 1.364 177.914 176.600 -0.083 0.000 0.942 189 E CA 0.100 56.435 56.400 -0.107 0.000 1.088 189 E CB 0.101 29.680 29.700 -0.202 0.000 2.828 189 E HN 0.464 nan 8.360 nan 0.000 0.539 190 H N 0.541 119.622 119.070 0.019 0.000 3.577 190 H HA -0.057 4.506 4.556 0.013 0.000 0.298 190 H C -1.189 174.155 175.328 0.026 0.000 0.982 190 H CA 2.020 58.083 56.048 0.024 0.000 0.971 190 H CB -1.477 28.306 29.762 0.036 0.000 1.750 190 H HN 0.370 nan 8.280 nan 0.000 1.079 191 P HA 0.202 nan 4.420 nan 0.000 0.293 191 P C 0.765 178.123 177.300 0.096 0.000 1.289 191 P CA -0.199 62.966 63.100 0.109 0.000 0.789 191 P CB 1.044 32.796 31.700 0.087 0.000 2.014 192 E N 0.031 120.276 120.200 0.075 0.000 1.996 192 E HA -0.104 4.254 4.350 0.013 0.000 0.197 192 E C 0.425 177.079 176.600 0.089 0.000 1.002 192 E CA 1.543 57.984 56.400 0.068 0.000 0.840 192 E CB -1.099 28.627 29.700 0.044 0.000 0.786 192 E HN 0.385 nan 8.360 nan 0.000 0.469 193 T N 1.328 115.923 114.554 0.067 0.000 3.020 193 T HA -0.194 4.163 4.350 0.013 0.000 0.422 193 T C -0.551 174.220 174.700 0.118 0.000 0.773 193 T CA 0.400 62.538 62.100 0.064 0.000 2.679 193 T CB -1.285 67.607 68.868 0.040 0.000 1.462 193 T HN 0.352 nan 8.240 nan 0.000 0.495 194 S N 0.990 116.738 115.700 0.081 0.000 2.704 194 S HA 0.826 5.304 4.470 0.013 0.000 0.296 194 S C -0.750 173.786 174.600 -0.107 0.000 1.138 194 S CA -1.281 56.964 58.200 0.076 0.000 0.875 194 S CB 1.644 64.961 63.200 0.196 0.000 1.151 194 S HN 0.254 nan 8.310 nan 0.000 0.500 195 I N 1.115 121.501 120.570 -0.307 0.000 2.336 195 I HA 0.424 4.601 4.170 0.013 0.000 0.292 195 I C -0.229 175.783 176.117 -0.175 0.000 0.991 195 I CA -0.138 60.985 61.300 -0.295 0.000 1.227 195 I CB 1.481 39.205 38.000 -0.459 0.000 1.366 195 I HN 0.584 nan 8.210 nan 0.000 0.466 196 K N 6.698 127.024 120.400 -0.123 0.000 2.507 196 K HA 0.556 4.884 4.320 0.013 0.000 0.253 196 K C -1.431 175.115 176.600 -0.089 0.000 0.969 196 K CA -0.746 55.491 56.287 -0.083 0.000 0.908 196 K CB 1.827 34.288 32.500 -0.066 0.000 1.127 196 K HN 0.293 nan 8.250 nan 0.000 0.437 197 L N 2.529 123.709 121.223 -0.071 0.000 2.325 197 L HA 0.355 4.703 4.340 0.013 0.000 0.281 197 L C -1.088 175.751 176.870 -0.051 0.000 1.004 197 L CA -0.104 54.694 54.840 -0.070 0.000 0.823 197 L CB 1.411 43.431 42.059 -0.066 0.000 1.236 197 L HN 0.507 nan 8.230 nan 0.000 0.415 198 E N 5.851 126.019 120.200 -0.054 0.000 2.185 198 E HA 0.403 4.761 4.350 0.013 0.000 0.261 198 E C -1.112 175.465 176.600 -0.039 0.000 0.879 198 E CA -0.417 55.959 56.400 -0.039 0.000 0.756 198 E CB 2.155 31.835 29.700 -0.034 0.000 1.152 198 E HN 0.642 nan 8.360 nan 0.000 0.416 199 M N 2.882 122.463 119.600 -0.032 0.000 2.336 199 M HA 0.292 4.780 4.480 0.013 0.000 0.342 199 M C -0.790 175.497 176.300 -0.022 0.000 1.128 199 M CA -0.032 55.250 55.300 -0.030 0.000 1.016 199 M CB 1.163 33.744 32.600 -0.033 0.000 1.665 199 M HN 0.288 nan 8.290 nan 0.000 0.445 200 D N 1.330 121.719 120.400 -0.018 0.000 2.473 200 D HA 0.200 4.848 4.640 0.013 0.000 0.230 200 D C -0.431 175.858 176.300 -0.017 0.000 1.097 200 D CA 0.632 54.623 54.000 -0.015 0.000 0.861 200 D CB 0.783 41.576 40.800 -0.012 0.000 1.114 200 D HN 0.460 nan 8.370 nan 0.000 0.500 201 Q N -0.083 119.706 119.800 -0.019 0.000 2.462 201 Q HA 0.355 4.703 4.340 0.013 0.000 0.285 201 Q C -2.654 173.330 176.000 -0.028 0.000 1.035 201 Q CA -1.743 54.047 55.803 -0.021 0.000 0.799 201 Q CB 2.357 31.084 28.738 -0.019 0.000 1.452 201 Q HN -0.026 nan 8.270 nan 0.000 0.404 202 P HA 0.227 nan 4.420 nan 0.000 0.272 202 P C -0.620 176.656 177.300 -0.041 0.000 1.230 202 P CA -0.181 62.896 63.100 -0.038 0.000 0.788 202 P CB 0.701 32.378 31.700 -0.037 0.000 0.949 203 V N -2.646 117.238 119.914 -0.049 0.000 2.971 203 V HA 0.591 4.718 4.120 0.013 0.000 0.309 203 V C -0.862 175.195 176.094 -0.060 0.000 1.130 203 V CA -0.733 61.538 62.300 -0.049 0.000 0.964 203 V CB 2.229 34.031 31.823 -0.034 0.000 1.029 203 V HN 0.409 nan 8.190 nan 0.000 0.427 204 D N 2.139 122.496 120.400 -0.073 0.000 2.656 204 D HA 0.541 5.189 4.640 0.013 0.000 0.303 204 D C -1.079 175.157 176.300 -0.107 0.000 1.199 204 D CA -0.009 53.941 54.000 -0.085 0.000 0.797 204 D CB 0.578 41.318 40.800 -0.101 0.000 1.170 204 D HN 0.500 nan 8.370 nan 0.000 0.509 205 L N 0.481 121.661 121.223 -0.070 0.000 2.334 205 L HA 0.637 4.985 4.340 0.013 0.000 0.275 205 L C 0.480 177.262 176.870 -0.146 0.000 1.036 205 L CA -0.179 54.565 54.840 -0.161 0.000 0.807 205 L CB 2.069 44.044 42.059 -0.141 0.000 1.231 205 L HN 0.021 nan 8.230 nan 0.000 0.438 206 T N 2.393 116.721 114.554 -0.377 0.000 2.937 206 T HA 0.659 5.017 4.350 0.013 0.000 0.297 206 T C -0.991 173.536 174.700 -0.289 0.000 0.991 206 T CA -0.305 61.708 62.100 -0.146 0.000 0.990 206 T CB 0.537 69.373 68.868 -0.054 0.000 0.991 206 T HN 0.067 nan 8.240 nan 0.000 0.440 207 F N 0.690 120.709 119.950 0.116 0.000 2.561 207 F HA 0.680 5.217 4.527 0.018 0.000 0.321 207 F C 1.067 176.957 175.800 0.149 0.000 1.065 207 F CA -1.294 56.789 58.000 0.138 0.000 0.934 207 F CB 1.094 40.193 39.000 0.166 0.000 1.215 207 F HN 0.639 nan 8.300 nan 0.000 0.471 208 G N 0.356 109.397 108.800 0.402 0.000 2.343 208 G HA2 0.387 4.355 3.960 0.013 0.000 0.254 208 G HA3 0.387 4.355 3.960 0.013 0.000 0.254 208 G C 0.646 175.711 174.900 0.275 0.000 1.277 208 G CA 0.100 45.409 45.100 0.349 0.000 0.909 208 G HN 0.965 nan 8.290 nan 0.000 0.502 209 A N 3.367 126.262 122.820 0.125 0.000 1.877 209 A HA -0.059 4.269 4.320 0.013 0.000 0.216 209 A C 2.335 179.895 177.584 -0.040 0.000 1.186 209 A CA 1.763 53.820 52.037 0.034 0.000 0.620 209 A CB -0.365 18.635 19.000 0.000 0.000 0.822 209 A HN 0.708 nan 8.150 nan 0.000 0.443 210 K N -1.542 118.793 120.400 -0.109 0.000 2.184 210 K HA -0.284 4.044 4.320 0.013 0.000 0.210 210 K C 1.727 178.142 176.600 -0.309 0.000 1.048 210 K CA 2.369 58.503 56.287 -0.255 0.000 0.931 210 K CB -0.486 31.774 32.500 -0.400 0.000 0.718 210 K HN 0.717 nan 8.250 nan 0.000 0.465 211 Y N 0.200 120.492 120.300 -0.013 0.000 2.262 211 Y HA 0.019 4.577 4.550 0.014 0.000 0.295 211 Y C 2.151 177.974 175.900 -0.128 0.000 1.121 211 Y CA 0.383 58.467 58.100 -0.026 0.000 1.144 211 Y CB -0.394 38.084 38.460 0.030 0.000 1.043 211 Y HN -0.100 nan 8.280 nan 0.000 0.528 212 L N -0.185 121.035 121.223 -0.004 0.000 2.051 212 L HA -0.300 4.048 4.340 0.013 0.000 0.214 212 L C 2.138 178.855 176.870 -0.254 0.000 1.076 212 L CA 1.579 56.290 54.840 -0.215 0.000 0.758 212 L CB -0.846 41.100 42.059 -0.188 0.000 0.890 212 L HN 0.312 nan 8.230 nan 0.000 0.433 213 L N -0.940 120.173 121.223 -0.183 0.000 2.083 213 L HA -0.221 4.126 4.340 0.013 0.000 0.209 213 L C 2.160 178.931 176.870 -0.165 0.000 1.083 213 L CA 1.109 55.840 54.840 -0.182 0.000 0.752 213 L CB -0.669 41.304 42.059 -0.142 0.000 0.899 213 L HN 0.228 nan 8.230 nan 0.000 0.433 214 D N 0.156 120.486 120.400 -0.118 0.000 2.219 214 D HA -0.086 4.562 4.640 0.013 0.000 0.205 214 D C 2.293 178.500 176.300 -0.155 0.000 0.970 214 D CA 1.145 55.108 54.000 -0.062 0.000 0.851 214 D CB 0.119 40.946 40.800 0.044 0.000 0.943 214 D HN 0.361 nan 8.370 nan 0.000 0.488 215 I N 0.995 121.368 120.570 -0.328 0.000 2.235 215 I HA -0.167 4.011 4.170 0.013 0.000 0.241 215 I C 2.351 178.100 176.117 -0.613 0.000 1.085 215 I CA 0.639 61.455 61.300 -0.806 0.000 1.378 215 I CB -0.240 37.270 38.000 -0.817 0.000 1.076 215 I HN -0.039 nan 8.210 nan 0.000 0.415 216 I N 0.029 120.400 120.570 -0.332 0.000 3.176 216 I HA -0.164 4.014 4.170 0.013 0.000 0.275 216 I C 2.350 178.325 176.117 -0.237 0.000 1.298 216 I CA 0.873 62.074 61.300 -0.164 0.000 1.445 216 I CB -0.657 37.209 38.000 -0.223 0.000 1.075 216 I HN 0.214 nan 8.210 nan 0.000 0.482 217 K N 2.257 122.501 120.400 -0.259 0.000 2.032 217 K HA -0.096 4.231 4.320 0.013 0.000 0.209 217 K C 1.787 178.211 176.600 -0.293 0.000 1.048 217 K CA 1.718 57.877 56.287 -0.213 0.000 0.927 217 K CB -1.193 31.228 32.500 -0.131 0.000 0.712 217 K HN 0.374 nan 8.250 nan 0.000 0.441 218 G N 1.101 109.647 108.800 -0.423 0.000 3.302 218 G HA2 -0.098 3.870 3.960 0.013 0.000 0.220 218 G HA3 -0.098 3.870 3.960 0.013 0.000 0.220 218 G C 0.913 175.065 174.900 -1.247 0.000 1.297 218 G CA 0.187 44.889 45.100 -0.662 0.000 1.213 218 G HN 0.395 nan 8.290 nan 0.000 0.508 219 S N 0.567 115.848 115.700 -0.699 0.000 2.428 219 S HA -0.132 4.345 4.470 0.013 0.000 0.230 219 S C 2.787 177.219 174.600 -0.278 0.000 1.014 219 S CA 1.508 59.455 58.200 -0.422 0.000 0.957 219 S CB -0.155 62.962 63.200 -0.139 0.000 0.784 219 S HN 0.645 nan 8.310 nan 0.000 0.499 220 S N 1.437 116.984 115.700 -0.256 0.000 2.399 220 S HA -0.015 4.463 4.470 0.013 0.000 0.231 220 S C 1.829 176.352 174.600 -0.129 0.000 1.022 220 S CA 0.923 59.031 58.200 -0.152 0.000 0.983 220 S CB -0.716 62.407 63.200 -0.128 0.000 0.803 220 S HN 0.517 nan 8.310 nan 0.000 0.480 221 L N 0.704 121.809 121.223 -0.197 0.000 2.056 221 L HA 0.037 4.385 4.340 0.013 0.000 0.207 221 L C 1.938 178.812 176.870 0.008 0.000 1.078 221 L CA 1.088 55.873 54.840 -0.092 0.000 0.749 221 L CB -0.363 41.637 42.059 -0.098 0.000 0.901 221 L HN 0.395 nan 8.230 nan 0.000 0.433 222 S N -1.779 113.958 115.700 0.061 0.000 2.766 222 S HA 0.163 4.641 4.470 0.013 0.000 0.307 222 S C 0.497 175.161 174.600 0.107 0.000 1.121 222 S CA -0.777 57.510 58.200 0.145 0.000 0.980 222 S CB 1.240 64.614 63.200 0.291 0.000 1.159 222 S HN 0.121 nan 8.310 nan 0.000 0.546 223 D N 0.397 120.853 120.400 0.094 0.000 2.216 223 D HA 0.132 4.780 4.640 0.013 0.000 0.208 223 D C 0.052 176.404 176.300 0.087 0.000 0.960 223 D CA 0.789 54.830 54.000 0.069 0.000 0.861 223 D CB 0.292 41.119 40.800 0.045 0.000 0.985 223 D HN 0.360 nan 8.370 nan 0.000 0.493 224 R N 0.844 121.401 120.500 0.095 0.000 2.483 224 R HA 0.404 4.752 4.340 0.013 0.000 0.303 224 R C -1.038 175.263 176.300 0.002 0.000 0.987 224 R CA -0.457 55.669 56.100 0.042 0.000 0.881 224 R CB 3.125 33.427 30.300 0.003 0.000 1.177 224 R HN -0.156 nan 8.270 nan 0.000 0.451 225 V N 2.729 122.598 119.914 -0.075 0.000 2.432 225 V HA 0.548 4.676 4.120 0.013 0.000 0.275 225 V C 0.111 175.984 176.094 -0.369 0.000 1.043 225 V CA -0.099 61.995 62.300 -0.343 0.000 0.925 225 V CB 1.349 32.882 31.823 -0.483 0.000 0.985 225 V HN 0.865 nan 8.190 nan 0.000 0.466 226 G N 7.013 115.578 108.800 -0.392 0.000 2.319 226 G HA2 0.597 4.565 3.960 0.013 0.000 0.308 226 G HA3 0.597 4.565 3.960 0.013 0.000 0.308 226 G C -0.742 173.861 174.900 -0.496 0.000 1.117 226 G CA -0.520 44.357 45.100 -0.373 0.000 0.903 226 G HN 0.727 nan 8.290 nan 0.000 0.436 227 I N 1.979 122.228 120.570 -0.534 0.000 2.404 227 I HA 0.469 4.647 4.170 0.013 0.000 0.293 227 I C 0.209 175.957 176.117 -0.615 0.000 0.992 227 I CA -0.705 60.161 61.300 -0.724 0.000 1.149 227 I CB 1.935 39.493 38.000 -0.738 0.000 1.315 227 I HN 0.308 nan 8.210 nan 0.000 0.446 228 R N 6.525 126.576 120.500 -0.749 0.000 2.686 228 R HA 0.817 5.165 4.340 0.013 0.000 0.286 228 R C -1.502 174.403 176.300 -0.659 0.000 0.969 228 R CA -0.881 54.808 56.100 -0.686 0.000 0.898 228 R CB 2.437 32.162 30.300 -0.958 0.000 1.183 228 R HN 0.483 nan 8.270 nan 0.000 0.456 229 L N 1.042 122.076 121.223 -0.315 0.000 2.464 229 L HA 0.529 4.877 4.340 0.013 0.000 0.266 229 L C -0.828 176.124 176.870 0.138 0.000 0.965 229 L CA -0.593 54.201 54.840 -0.076 0.000 0.833 229 L CB 2.521 44.549 42.059 -0.052 0.000 1.296 229 L HN 0.609 nan 8.230 nan 0.000 0.405 230 S N -0.107 115.725 115.700 0.221 0.000 2.556 230 S HA 0.360 4.838 4.470 0.013 0.000 0.271 230 S C 0.336 174.995 174.600 0.097 0.000 1.135 230 S CA -0.527 57.775 58.200 0.170 0.000 0.858 230 S CB 2.211 65.530 63.200 0.199 0.000 1.114 230 S HN 0.614 nan 8.310 nan 0.000 0.468 231 S N 1.339 117.062 115.700 0.038 0.000 2.338 231 S HA -0.093 4.385 4.470 0.013 0.000 0.218 231 S C 1.408 176.018 174.600 0.016 0.000 1.032 231 S CA 1.210 59.413 58.200 0.004 0.000 0.999 231 S CB -0.260 62.928 63.200 -0.020 0.000 0.905 231 S HN 0.751 nan 8.310 nan 0.000 0.439 232 E N 0.704 120.915 120.200 0.018 0.000 2.478 232 E HA 0.189 4.547 4.350 0.013 0.000 0.198 232 E C 0.435 177.057 176.600 0.037 0.000 1.046 232 E CA 0.217 56.630 56.400 0.022 0.000 0.870 232 E CB 0.113 29.818 29.700 0.007 0.000 0.818 232 E HN 0.397 nan 8.360 nan 0.000 0.527 233 A N 1.741 124.599 122.820 0.065 0.000 2.309 233 A HA 0.550 4.878 4.320 0.013 0.000 0.317 233 A C -2.446 175.236 177.584 0.164 0.000 1.134 233 A CA -1.518 50.586 52.037 0.111 0.000 0.866 233 A CB 0.794 19.874 19.000 0.134 0.000 1.329 233 A HN -0.140 nan 8.150 nan 0.000 0.477 234 P HA 0.499 nan 4.420 nan 0.000 0.279 234 P C -0.642 176.841 177.300 0.305 0.000 1.276 234 P CA -0.143 63.123 63.100 0.276 0.000 0.801 234 P CB 1.083 32.957 31.700 0.289 0.000 1.127 235 A N 0.454 123.468 122.820 0.323 0.000 2.306 235 A HA 0.557 4.884 4.320 0.013 0.000 0.314 235 A C -0.844 176.628 177.584 -0.187 0.000 1.164 235 A CA -0.513 51.526 52.037 0.004 0.000 0.822 235 A CB 0.062 19.058 19.000 -0.008 0.000 1.130 235 A HN 0.510 nan 8.150 nan 0.000 0.496 236 L N 2.534 123.370 121.223 -0.644 0.000 2.294 236 L HA 0.694 5.041 4.340 0.013 0.000 0.283 236 L C -1.687 174.684 176.870 -0.833 0.000 1.015 236 L CA -0.253 54.154 54.840 -0.721 0.000 0.831 236 L CB 0.351 41.924 42.059 -0.810 0.000 1.217 236 L HN 0.499 nan 8.230 nan 0.000 0.420 237 F N 3.651 123.339 119.950 -0.437 0.000 2.411 237 F HA 0.553 5.087 4.527 0.012 0.000 0.352 237 F C 0.269 175.803 175.800 -0.443 0.000 1.123 237 F CA -0.393 57.339 58.000 -0.446 0.000 1.044 237 F CB 1.398 40.186 39.000 -0.355 0.000 1.135 237 F HN 0.461 nan 8.300 nan 0.000 0.461 238 Q N 3.662 123.202 119.800 -0.432 0.000 2.327 238 Q HA 0.519 4.867 4.340 0.013 0.000 0.270 238 Q C -1.757 174.002 176.000 -0.402 0.000 1.022 238 Q CA -0.538 55.066 55.803 -0.330 0.000 0.773 238 Q CB 1.038 29.582 28.738 -0.323 0.000 1.251 238 Q HN 0.527 nan 8.270 nan 0.000 0.457 239 F N 2.069 122.079 119.950 0.100 0.000 2.421 239 F HA 0.411 4.946 4.527 0.014 0.000 0.337 239 F C 0.291 176.167 175.800 0.127 0.000 1.105 239 F CA -0.492 57.564 58.000 0.094 0.000 1.049 239 F CB 1.284 40.352 39.000 0.114 0.000 1.139 239 F HN 0.400 nan 8.300 nan 0.000 0.479 240 D N 3.542 124.105 120.400 0.272 0.000 2.228 240 D HA 0.650 5.297 4.640 0.013 0.000 0.247 240 D C -0.566 175.833 176.300 0.166 0.000 0.995 240 D CA -0.283 53.842 54.000 0.208 0.000 0.903 240 D CB 2.528 43.407 40.800 0.132 0.000 1.205 240 D HN 0.294 nan 8.370 nan 0.000 0.459 241 L N 0.051 121.356 121.223 0.135 0.000 2.333 241 L HA 0.366 4.714 4.340 0.013 0.000 0.263 241 L C 0.220 177.119 176.870 0.049 0.000 1.014 241 L CA -1.171 53.715 54.840 0.077 0.000 0.820 241 L CB 1.663 43.748 42.059 0.043 0.000 1.352 241 L HN 0.046 nan 8.230 nan 0.000 0.421 242 K N 1.544 121.960 120.400 0.027 0.000 2.281 242 K HA -0.107 4.220 4.320 0.013 0.000 0.255 242 K C 0.749 177.341 176.600 -0.013 0.000 1.300 242 K CA 1.014 57.306 56.287 0.007 0.000 1.289 242 K CB -0.388 32.109 32.500 -0.006 0.000 0.778 242 K HN 0.845 nan 8.250 nan 0.000 0.500 243 S N -0.550 115.154 115.700 0.007 0.000 3.476 243 S HA -0.202 4.275 4.470 0.013 0.000 0.309 243 S C 0.345 174.925 174.600 -0.033 0.000 1.222 243 S CA 0.676 58.874 58.200 -0.002 0.000 0.922 243 S CB -1.920 61.266 63.200 -0.023 0.000 1.023 243 S HN 0.993 nan 8.310 nan 0.000 0.591 244 G N -0.111 108.672 108.800 -0.029 0.000 2.619 244 G HA2 0.759 4.726 3.960 0.013 0.000 0.305 244 G HA3 0.759 4.726 3.960 0.013 0.000 0.305 244 G C -1.030 173.872 174.900 0.004 0.000 1.330 244 G CA -0.372 44.651 45.100 -0.129 0.000 0.789 244 G HN 1.299 nan 8.290 nan 0.000 0.487 245 F N -1.867 118.121 119.950 0.062 0.000 2.643 245 F HA 0.876 5.412 4.527 0.014 0.000 0.314 245 F C -1.458 174.396 175.800 0.089 0.000 1.096 245 F CA -1.663 56.385 58.000 0.079 0.000 0.953 245 F CB 1.814 40.850 39.000 0.059 0.000 1.345 245 F HN 0.553 nan 8.300 nan 0.000 0.468 246 L N 2.558 124.036 121.223 0.425 0.000 2.346 246 L HA 0.665 5.013 4.340 0.013 0.000 0.276 246 L C -1.156 175.963 176.870 0.416 0.000 1.006 246 L CA -0.220 54.824 54.840 0.340 0.000 0.817 246 L CB 1.909 44.105 42.059 0.230 0.000 1.272 246 L HN 0.877 nan 8.230 nan 0.000 0.421 247 Q N 3.232 123.160 119.800 0.214 0.000 2.345 247 Q HA 0.556 4.904 4.340 0.013 0.000 0.275 247 Q C -1.892 174.056 176.000 -0.087 0.000 1.063 247 Q CA -0.691 55.176 55.803 0.107 0.000 0.819 247 Q CB 2.005 30.656 28.738 -0.146 0.000 1.356 247 Q HN 0.451 nan 8.270 nan 0.000 0.418 248 F N 1.696 121.587 119.950 -0.098 0.000 2.427 248 F HA 0.489 5.023 4.527 0.012 0.000 0.348 248 F C -0.925 174.843 175.800 -0.054 0.000 1.125 248 F CA -0.985 57.016 58.000 0.002 0.000 0.989 248 F CB 1.023 40.047 39.000 0.039 0.000 1.165 248 F HN 0.465 nan 8.300 nan 0.000 0.442 249 F N 4.622 124.708 119.950 0.227 0.000 2.411 249 F HA 0.550 5.084 4.527 0.011 0.000 0.350 249 F C -0.248 175.678 175.800 0.211 0.000 1.114 249 F CA -0.832 57.284 58.000 0.194 0.000 1.135 249 F CB 1.317 40.374 39.000 0.095 0.000 1.120 249 F HN 0.246 nan 8.300 nan 0.000 0.495 250 L N 3.882 125.364 121.223 0.432 0.000 2.406 250 L HA 0.806 5.153 4.340 0.013 0.000 0.272 250 L C -0.498 176.600 176.870 0.381 0.000 0.980 250 L CA -0.750 54.287 54.840 0.328 0.000 0.831 250 L CB 1.219 43.450 42.059 0.287 0.000 1.253 250 L HN 0.628 nan 8.230 nan 0.000 0.406 251 A N 6.193 129.138 122.820 0.209 0.000 2.477 251 A HA 0.661 4.988 4.320 0.013 0.000 0.246 251 A C -2.409 175.242 177.584 0.111 0.000 1.078 251 A CA -0.795 51.335 52.037 0.154 0.000 0.770 251 A CB -0.693 18.343 19.000 0.059 0.000 1.011 251 A HN 0.649 nan 8.150 nan 0.000 0.494 252 P HA 0.342 nan 4.420 nan 0.000 0.279 252 P C -0.315 176.881 177.300 -0.173 0.000 1.252 252 P CA -0.574 62.276 63.100 -0.417 0.000 0.811 252 P CB 0.736 32.112 31.700 -0.541 0.000 1.035 253 K N 0.818 121.121 120.400 -0.160 0.000 2.118 253 K HA 0.569 4.896 4.320 0.013 0.000 0.240 253 K C -0.457 176.224 176.600 0.135 0.000 1.035 253 K CA 0.148 56.438 56.287 0.004 0.000 0.899 253 K CB 0.104 32.625 32.500 0.035 0.000 1.085 253 K HN 0.435 nan 8.250 nan 0.000 0.498 254 F N 0.000 119.919 119.950 -0.052 0.000 2.286 254 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 254 F CA 0.000 57.976 58.000 -0.039 0.000 1.383 254 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574