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 1jcj_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMTDLKASSL RALKLMDLTT LNDDDTDEKV IALCHQAKTP VGNTAAICIY DATA SEQUENCE PRFIPIARKT LKEQGTPEIR IATVTNFPHG NDDIDIALAE TRAAIAYGAD DATA SEQUENCE EVDVVFPYRA LMAGNEQVGF DLVKACKEAC AAANVLLKVI IETGELKDEA DATA SEQUENCE LIRKASEISI KAGADFIKTS TGKVAVNATP ESARIMMEVI RDMGVEKTVG DATA SEQUENCE FLPAGGVRTA EDAQKYLAIA DELFGADWAD ARHYRFGASS LLASLLKALG DATA SEQUENCE HG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.330 175.328 0.003 0.000 0.993 0 H CA 0.000 56.048 56.048 0.001 0.000 1.023 0 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 1 M N 3.951 123.361 119.600 -0.317 0.000 2.248 1 M HA 0.207 4.691 4.480 0.007 0.000 0.337 1 M C -0.145 175.898 176.300 -0.429 0.000 1.121 1 M CA 0.643 55.786 55.300 -0.261 0.000 1.155 1 M CB 0.433 32.943 32.600 -0.150 0.000 1.514 1 M HN 0.662 nan 8.290 nan 0.000 0.452 2 T N 0.147 114.566 114.554 -0.225 0.000 2.901 2 T HA 0.489 4.843 4.350 0.007 0.000 0.293 2 T C 0.292 174.948 174.700 -0.073 0.000 1.084 2 T CA -0.887 61.120 62.100 -0.155 0.000 1.008 2 T CB 1.059 69.885 68.868 -0.071 0.000 1.170 2 T HN 0.574 nan 8.240 nan 0.000 0.509 3 D N 0.101 120.474 120.400 -0.044 0.000 2.149 3 D HA -0.062 4.583 4.640 0.007 0.000 0.198 3 D C 1.869 178.163 176.300 -0.010 0.000 0.990 3 D CA 0.875 54.862 54.000 -0.021 0.000 0.839 3 D CB -0.198 40.596 40.800 -0.010 0.000 0.948 3 D HN 0.394 nan 8.370 nan 0.000 0.460 4 L N 0.845 122.063 121.223 -0.008 0.000 2.093 4 L HA -0.083 4.261 4.340 0.007 0.000 0.208 4 L C 1.838 178.707 176.870 -0.003 0.000 1.085 4 L CA 1.669 56.508 54.840 -0.001 0.000 0.755 4 L CB -0.165 41.895 42.059 0.002 0.000 0.904 4 L HN -0.146 nan 8.230 nan 0.000 0.435 5 K N -0.689 119.706 120.400 -0.008 0.000 2.057 5 K HA -0.061 4.264 4.320 0.007 0.000 0.206 5 K C 2.096 178.695 176.600 -0.001 0.000 1.050 5 K CA 1.201 57.486 56.287 -0.003 0.000 0.935 5 K CB -0.322 32.171 32.500 -0.012 0.000 0.715 5 K HN 0.454 nan 8.250 nan 0.000 0.439 6 A N 0.885 123.699 122.820 -0.009 0.000 1.877 6 A HA -0.194 4.130 4.320 0.007 0.000 0.216 6 A C 2.202 179.794 177.584 0.013 0.000 1.186 6 A CA 2.129 54.166 52.037 -0.000 0.000 0.620 6 A CB -0.764 18.231 19.000 -0.007 0.000 0.822 6 A HN 0.296 nan 8.150 nan 0.000 0.443 7 S N -0.514 115.195 115.700 0.015 0.000 2.382 7 S HA -0.117 4.358 4.470 0.007 0.000 0.228 7 S C 2.177 176.790 174.600 0.021 0.000 1.027 7 S CA 1.886 60.104 58.200 0.030 0.000 0.991 7 S CB -0.401 62.819 63.200 0.032 0.000 0.823 7 S HN 0.543 nan 8.310 nan 0.000 0.469 8 S N 1.244 116.945 115.700 0.002 0.000 2.383 8 S HA 0.020 4.495 4.470 0.007 0.000 0.227 8 S C 1.663 176.262 174.600 -0.002 0.000 1.026 8 S CA 1.076 59.267 58.200 -0.016 0.000 0.981 8 S CB -0.466 62.726 63.200 -0.012 0.000 0.818 8 S HN 0.479 nan 8.310 nan 0.000 0.472 9 L N 2.053 123.284 121.223 0.014 0.000 2.056 9 L HA 0.043 4.387 4.340 0.007 0.000 0.207 9 L C 2.179 179.069 176.870 0.033 0.000 1.078 9 L CA 1.596 56.448 54.840 0.020 0.000 0.749 9 L CB -0.435 41.637 42.059 0.021 0.000 0.901 9 L HN 0.098 nan 8.230 nan 0.000 0.433 10 R N -0.571 119.956 120.500 0.046 0.000 2.083 10 R HA -0.139 4.205 4.340 0.007 0.000 0.237 10 R C 2.265 178.642 176.300 0.127 0.000 1.137 10 R CA 1.460 57.605 56.100 0.075 0.000 0.951 10 R CB -0.740 29.604 30.300 0.074 0.000 0.851 10 R HN 0.511 nan 8.270 nan 0.000 0.434 11 A N 1.241 124.134 122.820 0.121 0.000 1.933 11 A HA -0.152 4.172 4.320 0.007 0.000 0.218 11 A C 2.153 179.801 177.584 0.107 0.000 1.175 11 A CA 1.070 53.200 52.037 0.153 0.000 0.628 11 A CB -0.550 18.332 19.000 -0.197 0.000 0.814 11 A HN 0.342 nan 8.150 nan 0.000 0.444 12 L N -0.429 120.813 121.223 0.033 0.000 2.012 12 L HA -0.207 4.137 4.340 0.007 0.000 0.210 12 L C 2.286 179.187 176.870 0.051 0.000 1.073 12 L CA 2.121 56.974 54.840 0.023 0.000 0.748 12 L CB -0.273 41.786 42.059 -0.000 0.000 0.891 12 L HN 0.312 nan 8.230 nan 0.000 0.431 13 K N -0.413 120.023 120.400 0.059 0.000 2.362 13 K HA -0.054 4.271 4.320 0.007 0.000 0.200 13 K C 1.590 178.238 176.600 0.080 0.000 1.046 13 K CA 0.787 57.107 56.287 0.054 0.000 0.952 13 K CB -0.003 32.523 32.500 0.043 0.000 0.753 13 K HN 0.404 nan 8.250 nan 0.000 0.466 14 L N 0.301 121.611 121.223 0.144 0.000 2.640 14 L HA 0.205 4.550 4.340 0.007 0.000 0.230 14 L C 0.565 177.541 176.870 0.178 0.000 1.123 14 L CA -0.334 54.616 54.840 0.184 0.000 0.900 14 L CB 0.090 42.327 42.059 0.297 0.000 1.146 14 L HN 0.147 nan 8.230 nan 0.000 0.484 15 M N 0.490 120.176 119.600 0.142 0.000 2.233 15 M HA 0.073 4.558 4.480 0.007 0.000 0.350 15 M C -0.606 175.702 176.300 0.014 0.000 1.176 15 M CA 0.102 55.470 55.300 0.113 0.000 1.150 15 M CB 0.822 33.462 32.600 0.066 0.000 1.530 15 M HN -0.084 nan 8.290 nan 0.000 0.459 16 D N 4.077 124.460 120.400 -0.029 0.000 2.479 16 D HA 0.240 4.885 4.640 0.007 0.000 0.218 16 D C -0.699 175.554 176.300 -0.077 0.000 1.131 16 D CA -0.330 53.614 54.000 -0.093 0.000 0.916 16 D CB 0.234 40.935 40.800 -0.164 0.000 1.022 16 D HN 0.261 nan 8.370 nan 0.000 0.515 17 L N 2.591 123.773 121.223 -0.068 0.000 2.433 17 L HA 0.250 4.594 4.340 0.007 0.000 0.275 17 L C -0.192 176.620 176.870 -0.096 0.000 1.128 17 L CA 0.507 55.307 54.840 -0.066 0.000 0.875 17 L CB 0.428 42.453 42.059 -0.056 0.000 1.171 17 L HN 0.116 nan 8.230 nan 0.000 0.463 18 T N 3.465 117.959 114.554 -0.100 0.000 2.855 18 T HA 0.506 4.860 4.350 0.007 0.000 0.281 18 T C -0.391 174.229 174.700 -0.134 0.000 1.007 18 T CA -0.473 61.546 62.100 -0.135 0.000 1.009 18 T CB 1.447 70.234 68.868 -0.134 0.000 0.983 18 T HN 0.658 nan 8.240 nan 0.000 0.455 19 T N 3.147 117.597 114.554 -0.173 0.000 2.949 19 T HA 0.582 4.936 4.350 0.007 0.000 0.300 19 T C -1.232 173.329 174.700 -0.232 0.000 0.988 19 T CA -0.583 61.419 62.100 -0.163 0.000 0.993 19 T CB 0.032 68.806 68.868 -0.157 0.000 0.984 19 T HN 0.448 nan 8.240 nan 0.000 0.442 20 L N 5.922 127.021 121.223 -0.206 0.000 2.502 20 L HA 0.519 4.864 4.340 0.007 0.000 0.249 20 L C -0.249 176.672 176.870 0.086 0.000 1.446 20 L CA -0.693 53.940 54.840 -0.344 0.000 0.887 20 L CB 0.554 42.310 42.059 -0.505 0.000 1.126 20 L HN 0.501 nan 8.230 nan 0.000 0.509 21 N N 0.058 118.890 118.700 0.221 0.000 2.272 21 N HA 0.224 4.969 4.740 0.007 0.000 0.305 21 N C 0.009 175.690 175.510 0.284 0.000 1.103 21 N CA -0.649 52.532 53.050 0.219 0.000 0.791 21 N CB 2.487 41.031 38.487 0.095 0.000 1.356 21 N HN 0.186 nan 8.380 nan 0.000 0.486 22 D N 0.256 120.772 120.400 0.194 0.000 2.182 22 D HA -0.161 4.483 4.640 0.007 0.000 0.201 22 D C 0.675 177.037 176.300 0.104 0.000 0.986 22 D CA 1.530 55.603 54.000 0.123 0.000 0.847 22 D CB 0.026 40.875 40.800 0.082 0.000 0.942 22 D HN 0.623 nan 8.370 nan 0.000 0.467 23 D N -0.083 120.371 120.400 0.091 0.000 2.358 23 D HA -0.010 4.635 4.640 0.007 0.000 0.224 23 D C -0.194 176.138 176.300 0.055 0.000 1.123 23 D CA -0.346 53.693 54.000 0.065 0.000 0.833 23 D CB -0.291 40.533 40.800 0.041 0.000 0.946 23 D HN -0.120 nan 8.370 nan 0.000 0.505 24 D N 0.918 121.365 120.400 0.079 0.000 2.382 24 D HA 0.248 4.893 4.640 0.007 0.000 0.240 24 D C 0.821 177.095 176.300 -0.043 0.000 1.146 24 D CA 0.600 54.569 54.000 -0.052 0.000 0.897 24 D CB 1.207 41.942 40.800 -0.109 0.000 1.197 24 D HN 0.323 nan 8.370 nan 0.000 0.432 25 T N -2.176 112.238 114.554 -0.233 0.000 2.838 25 T HA 0.267 4.621 4.350 0.007 0.000 0.292 25 T C 0.588 175.118 174.700 -0.284 0.000 1.113 25 T CA -0.806 61.236 62.100 -0.097 0.000 1.008 25 T CB 1.379 70.240 68.868 -0.011 0.000 1.259 25 T HN -0.032 nan 8.240 nan 0.000 0.520 26 D N 0.547 120.948 120.400 0.002 0.000 2.123 26 D HA -0.081 4.564 4.640 0.007 0.000 0.196 26 D C 1.790 178.029 176.300 -0.102 0.000 0.992 26 D CA 1.539 55.532 54.000 -0.012 0.000 0.833 26 D CB -0.152 40.698 40.800 0.084 0.000 0.954 26 D HN 0.693 nan 8.370 nan 0.000 0.455 27 E N 0.766 120.923 120.200 -0.072 0.000 2.085 27 E HA -0.133 4.222 4.350 0.007 0.000 0.194 27 E C 2.012 178.544 176.600 -0.114 0.000 0.994 27 E CA 0.969 57.326 56.400 -0.071 0.000 0.801 27 E CB -0.105 29.574 29.700 -0.036 0.000 0.743 27 E HN 0.271 nan 8.360 nan 0.000 0.453 28 K N -0.040 120.268 120.400 -0.152 0.000 2.097 28 K HA -0.050 4.274 4.320 0.007 0.000 0.205 28 K C 2.052 178.518 176.600 -0.223 0.000 1.050 28 K CA 1.030 57.215 56.287 -0.170 0.000 0.938 28 K CB -0.069 32.323 32.500 -0.180 0.000 0.718 28 K HN -0.021 nan 8.250 nan 0.000 0.442 29 V N 1.578 121.305 119.914 -0.312 0.000 2.427 29 V HA -0.213 3.912 4.120 0.007 0.000 0.248 29 V C 2.089 178.043 176.094 -0.233 0.000 1.051 29 V CA 1.472 63.595 62.300 -0.296 0.000 1.048 29 V CB -0.345 31.251 31.823 -0.378 0.000 0.666 29 V HN 0.267 nan 8.190 nan 0.000 0.456 30 I N 0.557 120.992 120.570 -0.225 0.000 2.163 30 I HA -0.266 3.909 4.170 0.007 0.000 0.243 30 I C 2.671 178.527 176.117 -0.435 0.000 1.085 30 I CA 1.590 62.701 61.300 -0.314 0.000 1.347 30 I CB -0.567 37.301 38.000 -0.220 0.000 1.044 30 I HN 0.294 nan 8.210 nan 0.000 0.408 31 A N 0.533 123.214 122.820 -0.231 0.000 1.902 31 A HA -0.226 4.098 4.320 0.007 0.000 0.217 31 A C 2.273 179.791 177.584 -0.111 0.000 1.181 31 A CA 1.548 53.517 52.037 -0.114 0.000 0.623 31 A CB -0.835 18.135 19.000 -0.050 0.000 0.818 31 A HN 0.388 nan 8.150 nan 0.000 0.443 32 L N -0.253 120.885 121.223 -0.141 0.000 2.042 32 L HA -0.217 4.128 4.340 0.007 0.000 0.210 32 L C 2.542 179.347 176.870 -0.108 0.000 1.076 32 L CA 2.287 57.058 54.840 -0.116 0.000 0.749 32 L CB -0.621 41.355 42.059 -0.138 0.000 0.893 32 L HN 0.492 nan 8.230 nan 0.000 0.432 33 C N -0.830 118.368 119.300 -0.169 0.000 2.413 33 C HA -0.180 4.284 4.460 0.007 0.000 0.276 33 C C 2.637 177.597 174.990 -0.050 0.000 1.248 33 C CA 0.694 59.627 59.018 -0.142 0.000 1.742 33 C CB -1.463 26.154 27.740 -0.205 0.000 2.017 33 C HN 0.615 nan 8.230 nan 0.000 0.481 34 H N 0.555 119.601 119.070 -0.040 0.000 2.389 34 H HA -0.096 4.465 4.556 0.007 0.000 0.299 34 H C 2.256 177.562 175.328 -0.036 0.000 1.081 34 H CA 1.355 57.382 56.048 -0.034 0.000 1.345 34 H CB -0.696 29.048 29.762 -0.031 0.000 1.393 34 H HN 0.640 nan 8.280 nan 0.000 0.520 35 Q N 0.025 119.869 119.800 0.074 0.000 2.226 35 Q HA -0.004 4.340 4.340 0.007 0.000 0.204 35 Q C 2.350 178.351 176.000 0.002 0.000 0.975 35 Q CA 1.012 56.828 55.803 0.022 0.000 0.866 35 Q CB 0.049 28.785 28.738 -0.004 0.000 0.915 35 Q HN 0.417 nan 8.270 nan 0.000 0.440 36 A N 1.145 123.962 122.820 -0.004 0.000 2.066 36 A HA -0.099 4.226 4.320 0.007 0.000 0.218 36 A C 1.167 178.746 177.584 -0.009 0.000 1.157 36 A CA 0.539 52.567 52.037 -0.015 0.000 0.670 36 A CB -0.049 18.935 19.000 -0.027 0.000 0.804 36 A HN 0.055 nan 8.150 nan 0.000 0.453 37 K N 1.856 122.259 120.400 0.005 0.000 2.244 37 K HA 0.235 4.559 4.320 0.007 0.000 0.263 37 K C -0.142 176.446 176.600 -0.020 0.000 1.103 37 K CA 0.098 56.383 56.287 -0.002 0.000 0.966 37 K CB 0.081 32.591 32.500 0.016 0.000 1.429 37 K HN 0.397 nan 8.250 nan 0.000 0.434 38 T N 0.383 114.913 114.554 -0.039 0.000 2.936 38 T HA 0.386 4.741 4.350 0.007 0.000 0.282 38 T C -1.772 172.866 174.700 -0.103 0.000 1.003 38 T CA -1.859 60.201 62.100 -0.068 0.000 1.005 38 T CB 1.326 70.149 68.868 -0.076 0.000 1.097 38 T HN 0.230 nan 8.240 nan 0.000 0.532 39 P HA 0.039 nan 4.420 nan 0.000 0.225 39 P C 1.183 178.352 177.300 -0.219 0.000 1.148 39 P CA 0.510 63.489 63.100 -0.202 0.000 0.779 39 P CB -0.152 31.364 31.700 -0.308 0.000 0.780 40 V N -5.674 114.106 119.914 -0.223 0.000 3.578 40 V HA 0.674 4.798 4.120 0.007 0.000 0.290 40 V C 0.606 176.656 176.094 -0.073 0.000 1.376 40 V CA 0.301 62.515 62.300 -0.142 0.000 1.083 40 V CB -0.239 31.500 31.823 -0.141 0.000 0.911 40 V HN 0.180 nan 8.190 nan 0.000 0.433 41 G N 0.264 109.024 108.800 -0.066 0.000 2.359 41 G HA2 0.084 4.048 3.960 0.007 0.000 0.314 41 G HA3 0.084 4.048 3.960 0.007 0.000 0.314 41 G C -1.683 173.198 174.900 -0.032 0.000 1.364 41 G CA -0.725 44.353 45.100 -0.036 0.000 0.978 41 G HN 0.252 nan 8.290 nan 0.000 0.615 42 N N 0.384 119.073 118.700 -0.019 0.000 2.487 42 N HA 0.644 5.389 4.740 0.007 0.000 0.292 42 N C 0.932 176.436 175.510 -0.009 0.000 1.108 42 N CA 0.264 53.305 53.050 -0.015 0.000 0.956 42 N CB 1.438 39.918 38.487 -0.012 0.000 1.176 42 N HN 0.980 nan 8.380 nan 0.000 0.484 43 T N -2.197 112.351 114.554 -0.011 0.000 2.748 43 T HA 0.267 4.621 4.350 0.007 0.000 0.304 43 T C 1.360 176.055 174.700 -0.008 0.000 1.041 43 T CA -0.244 61.853 62.100 -0.005 0.000 1.033 43 T CB 0.587 69.447 68.868 -0.013 0.000 0.995 43 T HN 0.463 nan 8.240 nan 0.000 0.536 44 A N 1.248 124.067 122.820 -0.003 0.000 1.929 44 A HA 0.531 4.856 4.320 0.007 0.000 0.216 44 A C 1.348 178.909 177.584 -0.039 0.000 1.176 44 A CA 1.025 53.054 52.037 -0.014 0.000 0.628 44 A CB -0.849 18.146 19.000 -0.008 0.000 0.816 44 A HN 1.599 nan 8.150 nan 0.000 0.444 45 A N -1.459 121.330 122.820 -0.052 0.000 2.581 45 A HA 0.632 4.956 4.320 0.007 0.000 0.290 45 A C -0.726 176.811 177.584 -0.078 0.000 1.119 45 A CA -0.167 51.825 52.037 -0.075 0.000 0.670 45 A CB 0.277 19.210 19.000 -0.110 0.000 1.280 45 A HN 0.880 nan 8.150 nan 0.000 0.425 46 I N -2.363 118.153 120.570 -0.090 0.000 2.797 46 I HA 0.841 5.015 4.170 0.007 0.000 0.307 46 I C -0.559 175.480 176.117 -0.131 0.000 1.033 46 I CA -0.844 60.394 61.300 -0.104 0.000 1.071 46 I CB 1.890 39.832 38.000 -0.097 0.000 1.255 46 I HN 0.698 nan 8.210 nan 0.000 0.445 47 C N 7.114 126.321 119.300 -0.155 0.000 2.381 47 C HA 0.824 5.288 4.460 0.007 0.000 0.328 47 C C -0.339 174.513 174.990 -0.231 0.000 1.190 47 C CA -0.377 58.522 59.018 -0.200 0.000 1.369 47 C CB -0.215 27.388 27.740 -0.228 0.000 2.029 47 C HN 0.820 nan 8.230 nan 0.000 0.448 48 I N 2.110 122.545 120.570 -0.225 0.000 3.095 48 I HA 0.598 4.773 4.170 0.007 0.000 0.310 48 I C -1.354 174.657 176.117 -0.177 0.000 1.196 48 I CA -0.998 60.187 61.300 -0.192 0.000 0.985 48 I CB 1.368 39.327 38.000 -0.068 0.000 1.250 48 I HN 0.442 nan 8.210 nan 0.000 0.446 49 Y N 2.451 122.777 120.300 0.043 0.000 2.457 49 Y HA 0.226 4.780 4.550 0.007 0.000 0.341 49 Y C -1.594 174.230 175.900 -0.127 0.000 1.240 49 Y CA -1.109 56.980 58.100 -0.018 0.000 1.437 49 Y CB -0.024 38.476 38.460 0.066 0.000 1.328 49 Y HN 0.431 nan 8.280 nan 0.000 0.588 50 P HA -0.200 nan 4.420 nan 0.000 0.216 50 P C 1.113 177.863 177.300 -0.917 0.000 1.150 50 P CA 2.008 64.922 63.100 -0.309 0.000 0.837 50 P CB 0.061 31.717 31.700 -0.073 0.000 0.786 51 R N -1.176 118.808 120.500 -0.861 0.000 2.241 51 R HA -0.046 4.298 4.340 0.007 0.000 0.224 51 R C 1.156 176.969 176.300 -0.813 0.000 1.101 51 R CA 1.308 56.792 56.100 -1.027 0.000 0.995 51 R CB -1.292 28.568 30.300 -0.732 0.000 0.870 51 R HN 0.159 nan 8.270 nan 0.000 0.463 52 F N 0.822 120.599 119.950 -0.290 0.000 2.765 52 F HA 0.307 4.838 4.527 0.007 0.000 0.302 52 F C 1.739 177.434 175.800 -0.176 0.000 1.111 52 F CA -0.574 57.320 58.000 -0.175 0.000 1.359 52 F CB -0.070 38.866 39.000 -0.108 0.000 1.097 52 F HN -0.125 nan 8.300 nan 0.000 0.577 53 I N 0.995 121.483 120.570 -0.137 0.000 2.179 53 I HA -0.213 3.961 4.170 0.007 0.000 0.242 53 I C -0.377 175.730 176.117 -0.016 0.000 1.088 53 I CA 1.430 62.687 61.300 -0.073 0.000 1.357 53 I CB -1.498 36.449 38.000 -0.088 0.000 1.051 53 I HN 0.017 nan 8.210 nan 0.000 0.409 54 P HA -0.174 nan 4.420 nan 0.000 0.216 54 P C 1.847 179.164 177.300 0.027 0.000 1.153 54 P CA 1.295 64.418 63.100 0.038 0.000 0.848 54 P CB 0.037 31.781 31.700 0.072 0.000 0.787 55 I N -0.465 120.125 120.570 0.034 0.000 2.394 55 I HA -0.128 4.047 4.170 0.007 0.000 0.251 55 I C 1.985 178.104 176.117 0.004 0.000 1.136 55 I CA 0.986 62.305 61.300 0.031 0.000 1.425 55 I CB -1.081 36.953 38.000 0.058 0.000 1.079 55 I HN -0.181 nan 8.210 nan 0.000 0.425 56 A N 0.224 123.045 122.820 0.002 0.000 1.898 56 A HA -0.221 4.103 4.320 0.007 0.000 0.216 56 A C 2.445 180.013 177.584 -0.026 0.000 1.181 56 A CA 1.751 53.768 52.037 -0.032 0.000 0.620 56 A CB -0.632 18.348 19.000 -0.034 0.000 0.819 56 A HN 0.393 nan 8.150 nan 0.000 0.442 57 R N 0.399 120.893 120.500 -0.010 0.000 2.091 57 R HA -0.149 4.196 4.340 0.007 0.000 0.238 57 R C 2.154 178.453 176.300 -0.002 0.000 1.136 57 R CA 2.263 58.360 56.100 -0.005 0.000 0.959 57 R CB -0.456 29.847 30.300 0.005 0.000 0.856 57 R HN 0.572 nan 8.270 nan 0.000 0.437 58 K N -1.051 119.351 120.400 0.003 0.000 2.057 58 K HA -0.110 4.214 4.320 0.007 0.000 0.207 58 K C 1.629 178.233 176.600 0.005 0.000 1.049 58 K CA 1.958 58.249 56.287 0.007 0.000 0.931 58 K CB -0.148 32.359 32.500 0.011 0.000 0.714 58 K HN 0.228 nan 8.250 nan 0.000 0.440 59 T N 1.840 116.388 114.554 -0.010 0.000 2.708 59 T HA -0.098 4.256 4.350 0.007 0.000 0.266 59 T C 1.809 176.512 174.700 0.004 0.000 1.037 59 T CA 1.338 63.428 62.100 -0.016 0.000 1.146 59 T CB -0.152 68.658 68.868 -0.097 0.000 0.865 59 T HN 0.154 nan 8.240 nan 0.000 0.435 60 L N 0.723 121.939 121.223 -0.012 0.000 2.083 60 L HA -0.109 4.235 4.340 0.007 0.000 0.209 60 L C 2.687 179.564 176.870 0.011 0.000 1.083 60 L CA 1.379 56.219 54.840 -0.001 0.000 0.752 60 L CB -0.463 41.587 42.059 -0.015 0.000 0.899 60 L HN 0.229 nan 8.230 nan 0.000 0.433 61 K N 0.670 121.076 120.400 0.009 0.000 2.057 61 K HA -0.214 4.111 4.320 0.007 0.000 0.206 61 K C 2.046 178.656 176.600 0.017 0.000 1.050 61 K CA 1.692 57.985 56.287 0.011 0.000 0.935 61 K CB 0.001 32.506 32.500 0.009 0.000 0.715 61 K HN 0.491 nan 8.250 nan 0.000 0.439 62 E N 0.561 120.776 120.200 0.025 0.000 2.208 62 E HA -0.245 4.109 4.350 0.007 0.000 0.193 62 E C 1.478 178.099 176.600 0.036 0.000 0.988 62 E CA 1.033 57.452 56.400 0.031 0.000 0.828 62 E CB -0.188 29.536 29.700 0.040 0.000 0.763 62 E HN 0.582 nan 8.360 nan 0.000 0.478 63 Q N 0.546 120.377 119.800 0.051 0.000 2.365 63 Q HA 0.197 4.542 4.340 0.007 0.000 0.203 63 Q C 0.878 176.892 176.000 0.023 0.000 0.929 63 Q CA 0.355 56.185 55.803 0.045 0.000 0.948 63 Q CB 0.338 29.132 28.738 0.094 0.000 1.043 63 Q HN 0.303 nan 8.270 nan 0.000 0.505 64 G N 1.281 110.091 108.800 0.017 0.000 2.160 64 G HA2 -0.281 3.683 3.960 0.007 0.000 0.244 64 G HA3 -0.281 3.683 3.960 0.007 0.000 0.244 64 G C 0.269 175.173 174.900 0.006 0.000 1.022 64 G CA 0.508 45.613 45.100 0.008 0.000 0.741 64 G HN 0.629 nan 8.290 nan 0.000 0.508 65 T N -2.311 112.248 114.554 0.008 0.000 3.532 65 T HA 0.629 4.984 4.350 0.007 0.000 0.241 65 T C -0.980 173.719 174.700 -0.001 0.000 1.238 65 T CA -0.518 61.583 62.100 0.003 0.000 1.405 65 T CB 1.904 70.774 68.868 0.004 0.000 0.971 65 T HN 0.104 nan 8.240 nan 0.000 0.640 66 P HA -0.076 nan 4.420 nan 0.000 0.230 66 P C 1.257 178.553 177.300 -0.007 0.000 1.158 66 P CA 0.816 63.914 63.100 -0.004 0.000 0.769 66 P CB 0.287 31.986 31.700 -0.001 0.000 0.807 67 E N 0.404 120.599 120.200 -0.007 0.000 2.481 67 E HA -0.013 4.341 4.350 0.007 0.000 0.195 67 E C 0.690 177.281 176.600 -0.015 0.000 1.047 67 E CA -0.108 56.286 56.400 -0.010 0.000 0.867 67 E CB -0.587 29.109 29.700 -0.007 0.000 0.858 67 E HN 0.309 nan 8.360 nan 0.000 0.513 68 I N 2.987 123.547 120.570 -0.017 0.000 2.517 68 I HA 0.047 4.221 4.170 0.007 0.000 0.285 68 I C 0.638 176.735 176.117 -0.032 0.000 1.106 68 I CA -0.124 61.161 61.300 -0.025 0.000 1.402 68 I CB 0.346 38.331 38.000 -0.025 0.000 1.399 68 I HN -0.161 nan 8.210 nan 0.000 0.535 69 R N 6.361 126.837 120.500 -0.041 0.000 2.582 69 R HA 0.530 4.874 4.340 0.007 0.000 0.271 69 R C -0.585 175.678 176.300 -0.062 0.000 1.078 69 R CA -0.333 55.737 56.100 -0.049 0.000 1.127 69 R CB 0.754 31.019 30.300 -0.058 0.000 1.038 69 R HN 0.526 nan 8.270 nan 0.000 0.500 70 I N 1.847 122.381 120.570 -0.059 0.000 2.354 70 I HA 0.354 4.529 4.170 0.007 0.000 0.286 70 I C -0.102 175.966 176.117 -0.082 0.000 1.007 70 I CA -0.590 60.669 61.300 -0.068 0.000 1.167 70 I CB 1.674 39.645 38.000 -0.049 0.000 1.320 70 I HN 0.633 nan 8.210 nan 0.000 0.458 71 A N 4.610 127.363 122.820 -0.113 0.000 2.294 71 A HA 0.879 5.203 4.320 0.007 0.000 0.330 71 A C -0.178 177.319 177.584 -0.146 0.000 1.133 71 A CA -0.348 51.606 52.037 -0.138 0.000 0.836 71 A CB 1.797 20.687 19.000 -0.183 0.000 1.190 71 A HN 0.616 nan 8.150 nan 0.000 0.492 72 T N -1.093 113.371 114.554 -0.148 0.000 2.681 72 T HA 0.622 4.977 4.350 0.007 0.000 0.296 72 T C -1.321 173.260 174.700 -0.200 0.000 1.157 72 T CA 0.296 62.293 62.100 -0.172 0.000 1.025 72 T CB 1.224 70.032 68.868 -0.100 0.000 1.441 72 T HN 1.755 nan 8.240 nan 0.000 0.504 73 V N 0.780 120.554 119.914 -0.235 0.000 2.735 73 V HA 0.992 5.116 4.120 0.007 0.000 0.310 73 V C -0.344 175.717 176.094 -0.054 0.000 1.061 73 V CA -0.410 61.734 62.300 -0.260 0.000 0.913 73 V CB 1.145 32.496 31.823 -0.786 0.000 1.005 73 V HN 1.205 nan 8.190 nan 0.000 0.428 74 T N -0.481 114.094 114.554 0.036 0.000 2.883 74 T HA 0.592 4.946 4.350 0.007 0.000 0.296 74 T C 0.121 174.886 174.700 0.109 0.000 1.117 74 T CA -0.028 62.125 62.100 0.090 0.000 1.006 74 T CB 1.461 70.365 68.868 0.060 0.000 1.191 74 T HN 1.583 nan 8.240 nan 0.000 0.508 75 N N -0.683 118.061 118.700 0.073 0.000 2.725 75 N HA -0.176 4.568 4.740 0.007 0.000 0.249 75 N C -1.036 174.271 175.510 -0.338 0.000 1.103 75 N CA 0.661 53.687 53.050 -0.040 0.000 0.707 75 N CB -1.565 36.919 38.487 -0.005 0.000 1.043 75 N HN 0.690 nan 8.380 nan 0.000 0.553 76 F N 0.151 119.855 119.950 -0.410 0.000 2.508 76 F HA 0.635 5.167 4.527 0.008 0.000 0.325 76 F C -1.674 174.023 175.800 -0.171 0.000 1.090 76 F CA -1.956 55.883 58.000 -0.269 0.000 0.945 76 F CB 1.682 40.672 39.000 -0.017 0.000 1.156 76 F HN -0.123 nan 8.300 nan 0.000 0.463 77 P HA -0.014 nan 4.420 nan 0.000 0.255 77 P C 0.778 177.838 177.300 -0.399 0.000 1.248 77 P CA 0.779 63.274 63.100 -1.009 0.000 0.807 77 P CB -0.226 30.908 31.700 -0.943 0.000 1.150 78 H N -0.899 118.118 119.070 -0.089 0.000 2.495 78 H HA 0.130 4.690 4.556 0.007 0.000 0.287 78 H C 1.277 176.584 175.328 -0.036 0.000 1.033 78 H CA 0.913 56.941 56.048 -0.032 0.000 1.307 78 H CB -1.079 28.659 29.762 -0.039 0.000 1.401 78 H HN 0.163 nan 8.280 nan 0.000 0.555 79 G N 1.851 110.583 108.800 -0.113 0.000 2.295 79 G HA2 -0.297 3.667 3.960 0.007 0.000 0.287 79 G HA3 -0.297 3.667 3.960 0.007 0.000 0.287 79 G C -0.382 174.471 174.900 -0.078 0.000 1.055 79 G CA 0.201 45.270 45.100 -0.053 0.000 0.922 79 G HN 0.438 nan 8.290 nan 0.000 0.503 80 N N 0.559 119.320 118.700 0.101 0.000 2.340 80 N HA 0.311 5.055 4.740 0.007 0.000 0.236 80 N C 0.955 176.451 175.510 -0.023 0.000 1.296 80 N CA 0.360 53.438 53.050 0.047 0.000 0.896 80 N CB 0.492 39.051 38.487 0.120 0.000 1.127 80 N HN 0.507 nan 8.380 nan 0.000 0.442 81 D N -1.704 118.665 120.400 -0.051 0.000 2.491 81 D HA -0.011 4.634 4.640 0.007 0.000 0.228 81 D C -0.576 175.698 176.300 -0.044 0.000 1.183 81 D CA -0.239 53.718 54.000 -0.072 0.000 0.827 81 D CB -0.346 40.403 40.800 -0.084 0.000 0.989 81 D HN 0.228 nan 8.370 nan 0.000 0.494 82 D N 1.016 121.403 120.400 -0.020 0.000 2.380 82 D HA 0.144 4.788 4.640 0.007 0.000 0.230 82 D C 1.258 177.553 176.300 -0.008 0.000 1.154 82 D CA -0.447 53.545 54.000 -0.012 0.000 0.859 82 D CB 0.755 41.551 40.800 -0.006 0.000 1.045 82 D HN 0.082 nan 8.370 nan 0.000 0.495 83 I N 2.475 123.035 120.570 -0.017 0.000 2.315 83 I HA -0.223 3.952 4.170 0.007 0.000 0.248 83 I C 1.558 177.672 176.117 -0.006 0.000 1.117 83 I CA 0.612 61.901 61.300 -0.017 0.000 1.404 83 I CB 0.102 38.090 38.000 -0.020 0.000 1.071 83 I HN 0.293 nan 8.210 nan 0.000 0.419 84 D N 1.087 121.484 120.400 -0.004 0.000 2.117 84 D HA -0.146 4.499 4.640 0.007 0.000 0.197 84 D C 2.246 178.549 176.300 0.005 0.000 0.987 84 D CA 1.382 55.381 54.000 -0.002 0.000 0.829 84 D CB -0.165 40.633 40.800 -0.003 0.000 0.961 84 D HN 0.335 nan 8.370 nan 0.000 0.460 85 I N 0.927 121.504 120.570 0.012 0.000 2.202 85 I HA -0.228 3.946 4.170 0.007 0.000 0.242 85 I C 2.463 178.603 176.117 0.038 0.000 1.091 85 I CA 0.960 62.276 61.300 0.027 0.000 1.368 85 I CB -0.241 37.781 38.000 0.036 0.000 1.058 85 I HN -0.073 nan 8.210 nan 0.000 0.410 86 A N 0.731 123.573 122.820 0.037 0.000 1.908 86 A HA -0.234 4.090 4.320 0.007 0.000 0.218 86 A C 2.253 179.851 177.584 0.023 0.000 1.181 86 A CA 1.647 53.706 52.037 0.036 0.000 0.627 86 A CB -0.809 18.202 19.000 0.018 0.000 0.818 86 A HN 0.389 nan 8.150 nan 0.000 0.445 87 L N -0.346 120.884 121.223 0.010 0.000 2.056 87 L HA -0.012 4.332 4.340 0.007 0.000 0.207 87 L C 2.682 179.556 176.870 0.006 0.000 1.078 87 L CA 2.129 56.972 54.840 0.004 0.000 0.749 87 L CB -0.845 41.212 42.059 -0.004 0.000 0.901 87 L HN 0.339 nan 8.230 nan 0.000 0.433 88 A N -0.699 122.126 122.820 0.008 0.000 1.908 88 A HA -0.243 4.081 4.320 0.007 0.000 0.218 88 A C 2.157 179.748 177.584 0.013 0.000 1.181 88 A CA 1.921 53.961 52.037 0.004 0.000 0.627 88 A CB -0.664 18.337 19.000 0.002 0.000 0.818 88 A HN 0.620 nan 8.150 nan 0.000 0.445 89 E N -0.933 119.286 120.200 0.032 0.000 2.077 89 E HA -0.133 4.222 4.350 0.007 0.000 0.193 89 E C 2.075 178.705 176.600 0.050 0.000 0.989 89 E CA 1.576 58.008 56.400 0.052 0.000 0.800 89 E CB -0.336 29.409 29.700 0.074 0.000 0.746 89 E HN 0.609 nan 8.360 nan 0.000 0.452 90 T N 0.890 115.465 114.554 0.034 0.000 2.746 90 T HA -0.122 4.232 4.350 0.007 0.000 0.267 90 T C 1.808 176.520 174.700 0.019 0.000 1.039 90 T CA 1.017 63.133 62.100 0.026 0.000 1.142 90 T CB -0.126 68.751 68.868 0.015 0.000 0.866 90 T HN 0.125 nan 8.240 nan 0.000 0.444 91 R N 1.002 121.505 120.500 0.005 0.000 2.096 91 R HA 0.022 4.367 4.340 0.007 0.000 0.235 91 R C 2.804 179.091 176.300 -0.022 0.000 1.127 91 R CA 1.281 57.375 56.100 -0.010 0.000 0.968 91 R CB -0.462 29.827 30.300 -0.019 0.000 0.861 91 R HN 0.358 nan 8.270 nan 0.000 0.440 92 A N 1.330 124.138 122.820 -0.020 0.000 1.898 92 A HA -0.084 4.240 4.320 0.007 0.000 0.216 92 A C 2.394 179.998 177.584 0.033 0.000 1.181 92 A CA 1.556 53.553 52.037 -0.066 0.000 0.620 92 A CB -0.589 18.380 19.000 -0.051 0.000 0.819 92 A HN 0.386 nan 8.150 nan 0.000 0.442 93 A N 0.062 122.960 122.820 0.129 0.000 1.908 93 A HA -0.129 4.195 4.320 0.007 0.000 0.218 93 A C 2.113 179.772 177.584 0.124 0.000 1.181 93 A CA 1.622 53.770 52.037 0.185 0.000 0.627 93 A CB -0.634 18.423 19.000 0.095 0.000 0.818 93 A HN 0.509 nan 8.150 nan 0.000 0.445 94 I N -0.333 120.269 120.570 0.055 0.000 2.179 94 I HA -0.284 3.891 4.170 0.007 0.000 0.242 94 I C 2.957 179.088 176.117 0.023 0.000 1.088 94 I CA 1.112 62.429 61.300 0.029 0.000 1.357 94 I CB -0.320 37.684 38.000 0.007 0.000 1.051 94 I HN 0.357 nan 8.210 nan 0.000 0.409 95 A N -0.071 122.740 122.820 -0.015 0.000 1.933 95 A HA -0.229 4.095 4.320 0.007 0.000 0.218 95 A C 2.127 179.691 177.584 -0.034 0.000 1.175 95 A CA 1.413 53.413 52.037 -0.061 0.000 0.628 95 A CB -0.928 17.988 19.000 -0.140 0.000 0.814 95 A HN 0.400 nan 8.150 nan 0.000 0.444 96 Y N -0.774 119.513 120.300 -0.022 0.000 2.333 96 Y HA 0.134 4.688 4.550 0.007 0.000 0.290 96 Y C 2.018 177.907 175.900 -0.018 0.000 1.144 96 Y CA 1.039 59.125 58.100 -0.023 0.000 1.228 96 Y CB -0.122 38.321 38.460 -0.027 0.000 0.985 96 Y HN 0.492 nan 8.280 nan 0.000 0.542 97 G N -1.450 107.435 108.800 0.142 0.000 2.151 97 G HA2 -0.001 3.963 3.960 0.007 0.000 0.140 97 G HA3 -0.001 3.963 3.960 0.007 0.000 0.140 97 G C 0.105 175.032 174.900 0.045 0.000 1.020 97 G CA -0.416 44.727 45.100 0.070 0.000 0.688 97 G HN 0.520 nan 8.290 nan 0.000 0.500 98 A N 0.155 123.005 122.820 0.049 0.000 2.531 98 A HA 0.489 4.814 4.320 0.007 0.000 0.236 98 A C 1.213 178.794 177.584 -0.004 0.000 1.062 98 A CA 1.019 53.062 52.037 0.011 0.000 0.760 98 A CB 0.332 19.337 19.000 0.009 0.000 0.995 98 A HN 0.198 nan 8.150 nan 0.000 0.501 99 D N 0.670 121.057 120.400 -0.022 0.000 2.271 99 D HA 0.058 4.702 4.640 0.007 0.000 0.206 99 D C 0.113 176.392 176.300 -0.035 0.000 0.967 99 D CA 1.167 55.151 54.000 -0.026 0.000 0.867 99 D CB 0.362 41.141 40.800 -0.034 0.000 0.960 99 D HN 0.786 nan 8.370 nan 0.000 0.509 100 E N -0.160 120.008 120.200 -0.053 0.000 2.356 100 E HA 0.500 4.855 4.350 0.007 0.000 0.275 100 E C -1.266 175.291 176.600 -0.072 0.000 0.904 100 E CA -0.655 55.703 56.400 -0.070 0.000 0.757 100 E CB 3.381 33.008 29.700 -0.121 0.000 1.232 100 E HN -0.282 nan 8.360 nan 0.000 0.442 101 V N 1.998 121.876 119.914 -0.060 0.000 2.531 101 V HA 0.269 4.393 4.120 0.007 0.000 0.301 101 V C -1.232 174.825 176.094 -0.060 0.000 1.034 101 V CA -0.898 61.370 62.300 -0.053 0.000 0.865 101 V CB 1.879 33.690 31.823 -0.019 0.000 0.995 101 V HN 0.627 nan 8.190 nan 0.000 0.424 102 D N 3.434 123.786 120.400 -0.081 0.000 2.454 102 D HA 0.378 5.022 4.640 0.007 0.000 0.225 102 D C -0.368 175.933 176.300 0.002 0.000 1.081 102 D CA 0.052 54.013 54.000 -0.064 0.000 0.864 102 D CB 1.882 42.609 40.800 -0.122 0.000 1.040 102 D HN 0.284 nan 8.370 nan 0.000 0.517 103 V N 2.960 122.900 119.914 0.043 0.000 2.539 103 V HA 0.319 4.444 4.120 0.007 0.000 0.292 103 V C -0.342 175.828 176.094 0.126 0.000 1.045 103 V CA -0.566 61.780 62.300 0.077 0.000 0.945 103 V CB 1.754 33.611 31.823 0.057 0.000 0.993 103 V HN 0.261 nan 8.190 nan 0.000 0.464 104 V N 7.645 127.643 119.914 0.140 0.000 2.432 104 V HA 0.226 4.351 4.120 0.007 0.000 0.271 104 V C 0.165 176.377 176.094 0.195 0.000 1.046 104 V CA -0.322 62.084 62.300 0.176 0.000 0.945 104 V CB 0.744 32.642 31.823 0.125 0.000 0.992 104 V HN 0.767 nan 8.190 nan 0.000 0.471 105 F N 8.578 128.598 119.950 0.118 0.000 2.553 105 F HA 0.258 4.789 4.527 0.006 0.000 0.356 105 F C -1.548 174.331 175.800 0.132 0.000 1.142 105 F CA -1.613 56.459 58.000 0.119 0.000 1.322 105 F CB 0.820 39.902 39.000 0.136 0.000 1.126 105 F HN 0.355 nan 8.300 nan 0.000 0.599 106 P HA 0.030 nan 4.420 nan 0.000 0.238 106 P C -0.489 176.776 177.300 -0.058 0.000 1.794 106 P CA 0.101 63.047 63.100 -0.256 0.000 1.088 106 P CB -0.737 30.768 31.700 -0.325 0.000 1.923 107 Y N 1.952 122.394 120.300 0.237 0.000 2.314 107 Y HA 0.008 4.561 4.550 0.005 0.000 0.293 107 Y C 2.182 178.183 175.900 0.169 0.000 1.129 107 Y CA 0.521 58.815 58.100 0.323 0.000 1.201 107 Y CB -1.042 37.565 38.460 0.246 0.000 0.999 107 Y HN -0.048 nan 8.280 nan 0.000 0.541 108 R N 0.906 121.238 120.500 -0.280 0.000 2.092 108 R HA -0.062 4.282 4.340 0.007 0.000 0.231 108 R C 2.599 178.886 176.300 -0.021 0.000 1.119 108 R CA 1.113 57.147 56.100 -0.111 0.000 0.970 108 R CB -0.534 29.633 30.300 -0.221 0.000 0.864 108 R HN 0.534 nan 8.270 nan 0.000 0.440 109 A N 1.277 124.068 122.820 -0.049 0.000 1.902 109 A HA -0.161 4.163 4.320 0.007 0.000 0.217 109 A C 2.077 179.692 177.584 0.052 0.000 1.181 109 A CA 1.046 53.075 52.037 -0.014 0.000 0.623 109 A CB -0.453 18.513 19.000 -0.057 0.000 0.818 109 A HN 0.242 nan 8.150 nan 0.000 0.443 110 L N -0.517 120.782 121.223 0.127 0.000 2.046 110 L HA -0.136 4.208 4.340 0.007 0.000 0.208 110 L C 2.440 179.396 176.870 0.143 0.000 1.077 110 L CA 2.210 57.164 54.840 0.191 0.000 0.747 110 L CB -0.492 41.786 42.059 0.366 0.000 0.896 110 L HN 0.444 nan 8.230 nan 0.000 0.432 111 M N -0.856 118.829 119.600 0.142 0.000 2.279 111 M HA -0.124 4.360 4.480 0.007 0.000 0.264 111 M C 1.813 178.157 176.300 0.074 0.000 1.062 111 M CA 1.592 56.959 55.300 0.112 0.000 1.099 111 M CB -0.453 32.224 32.600 0.128 0.000 1.394 111 M HN 0.419 nan 8.290 nan 0.000 0.426 112 A N -0.390 122.466 122.820 0.059 0.000 2.337 112 A HA 0.468 4.793 4.320 0.007 0.000 0.227 112 A C 1.529 179.136 177.584 0.039 0.000 1.259 112 A CA 0.561 52.622 52.037 0.039 0.000 0.870 112 A CB -0.765 18.249 19.000 0.023 0.000 0.927 112 A HN 0.647 nan 8.150 nan 0.000 0.497 113 G N -0.425 108.406 108.800 0.052 0.000 2.175 113 G HA2 -0.243 3.721 3.960 0.007 0.000 0.244 113 G HA3 -0.243 3.721 3.960 0.007 0.000 0.244 113 G C 0.055 174.984 174.900 0.048 0.000 0.982 113 G CA 0.135 45.263 45.100 0.048 0.000 0.641 113 G HN 0.574 nan 8.290 nan 0.000 0.527 114 N N 1.073 119.803 118.700 0.051 0.000 2.558 114 N HA 0.369 5.113 4.740 0.007 0.000 0.233 114 N C 1.176 176.729 175.510 0.071 0.000 1.038 114 N CA -0.091 52.985 53.050 0.044 0.000 0.934 114 N CB 0.592 39.091 38.487 0.020 0.000 1.175 114 N HN 0.532 nan 8.380 nan 0.000 0.512 115 E N 1.382 121.632 120.200 0.085 0.000 2.216 115 E HA -0.154 4.201 4.350 0.007 0.000 0.192 115 E C 0.884 177.560 176.600 0.127 0.000 0.988 115 E CA 0.559 57.037 56.400 0.130 0.000 0.834 115 E CB 0.345 30.110 29.700 0.109 0.000 0.772 115 E HN 0.519 nan 8.360 nan 0.000 0.479 116 Q N 0.961 120.807 119.800 0.076 0.000 2.123 116 Q HA -0.093 4.251 4.340 0.007 0.000 0.199 116 Q C 2.064 178.125 176.000 0.102 0.000 0.966 116 Q CA 0.891 56.745 55.803 0.084 0.000 0.845 116 Q CB -0.214 28.547 28.738 0.038 0.000 0.907 116 Q HN 0.167 nan 8.270 nan 0.000 0.439 117 V N -0.233 119.700 119.914 0.032 0.000 2.427 117 V HA -0.110 4.014 4.120 0.007 0.000 0.248 117 V C 1.855 177.892 176.094 -0.095 0.000 1.051 117 V CA 2.216 64.503 62.300 -0.021 0.000 1.048 117 V CB -0.763 31.028 31.823 -0.053 0.000 0.666 117 V HN 0.553 nan 8.190 nan 0.000 0.456 118 G N -1.298 107.394 108.800 -0.181 0.000 2.408 118 G HA2 -0.297 3.667 3.960 0.007 0.000 0.217 118 G HA3 -0.297 3.667 3.960 0.007 0.000 0.217 118 G C 1.523 176.379 174.900 -0.074 0.000 1.150 118 G CA 0.955 45.761 45.100 -0.490 0.000 0.776 118 G HN 0.558 nan 8.290 nan 0.000 0.542 119 F N 2.048 122.005 119.950 0.011 0.000 2.069 119 F HA -0.109 4.423 4.527 0.007 0.000 0.298 119 F C 2.264 178.075 175.800 0.018 0.000 1.113 119 F CA 2.084 60.121 58.000 0.061 0.000 1.214 119 F CB -0.027 39.012 39.000 0.064 0.000 0.978 119 F HN 0.082 nan 8.300 nan 0.000 0.474 120 D N 0.472 120.970 120.400 0.164 0.000 2.144 120 D HA -0.184 4.461 4.640 0.007 0.000 0.199 120 D C 2.328 178.593 176.300 -0.059 0.000 0.984 120 D CA 1.327 55.366 54.000 0.066 0.000 0.834 120 D CB -0.608 40.253 40.800 0.101 0.000 0.955 120 D HN 0.399 nan 8.370 nan 0.000 0.465 121 L N 0.344 121.519 121.223 -0.080 0.000 2.005 121 L HA -0.151 4.193 4.340 0.007 0.000 0.207 121 L C 2.256 179.070 176.870 -0.094 0.000 1.072 121 L CA 0.923 55.708 54.840 -0.091 0.000 0.744 121 L CB -0.077 41.904 42.059 -0.130 0.000 0.895 121 L HN -0.133 nan 8.230 nan 0.000 0.433 122 V N 0.196 120.043 119.914 -0.111 0.000 2.343 122 V HA -0.325 3.799 4.120 0.007 0.000 0.247 122 V C 2.547 178.555 176.094 -0.144 0.000 1.051 122 V CA 2.221 64.472 62.300 -0.081 0.000 1.036 122 V CB -0.668 31.145 31.823 -0.016 0.000 0.654 122 V HN 0.492 nan 8.190 nan 0.000 0.451 123 K N 0.387 120.626 120.400 -0.269 0.000 2.057 123 K HA -0.160 4.164 4.320 0.007 0.000 0.207 123 K C 2.201 178.724 176.600 -0.128 0.000 1.049 123 K CA 1.540 57.663 56.287 -0.274 0.000 0.931 123 K CB -0.362 31.872 32.500 -0.444 0.000 0.714 123 K HN 0.403 nan 8.250 nan 0.000 0.440 124 A N 0.760 123.524 122.820 -0.093 0.000 1.877 124 A HA -0.182 4.142 4.320 0.007 0.000 0.216 124 A C 2.419 179.980 177.584 -0.039 0.000 1.186 124 A CA 1.740 53.748 52.037 -0.048 0.000 0.620 124 A CB -1.034 17.946 19.000 -0.033 0.000 0.822 124 A HN 0.582 nan 8.150 nan 0.000 0.443 125 C N -0.937 118.339 119.300 -0.040 0.000 2.440 125 C HA -0.005 4.459 4.460 0.007 0.000 0.278 125 C C 2.677 177.653 174.990 -0.022 0.000 1.295 125 C CA 1.369 60.373 59.018 -0.022 0.000 1.738 125 C CB -0.797 26.936 27.740 -0.012 0.000 1.987 125 C HN 0.710 nan 8.230 nan 0.000 0.492 126 K N 1.734 122.113 120.400 -0.035 0.000 2.057 126 K HA -0.145 4.179 4.320 0.007 0.000 0.207 126 K C 1.755 178.340 176.600 -0.024 0.000 1.049 126 K CA 1.690 57.960 56.287 -0.029 0.000 0.931 126 K CB -0.413 32.060 32.500 -0.044 0.000 0.714 126 K HN 0.551 nan 8.250 nan 0.000 0.440 127 E N -0.483 119.699 120.200 -0.029 0.000 2.110 127 E HA -0.150 4.204 4.350 0.007 0.000 0.193 127 E C 1.932 178.524 176.600 -0.012 0.000 0.988 127 E CA 1.043 57.432 56.400 -0.019 0.000 0.804 127 E CB -0.183 29.506 29.700 -0.018 0.000 0.745 127 E HN 0.456 nan 8.360 nan 0.000 0.458 128 A N 0.692 123.505 122.820 -0.013 0.000 1.877 128 A HA -0.190 4.134 4.320 0.007 0.000 0.216 128 A C 2.421 180.001 177.584 -0.007 0.000 1.186 128 A CA 1.188 53.219 52.037 -0.009 0.000 0.620 128 A CB -0.844 18.150 19.000 -0.009 0.000 0.822 128 A HN 0.356 nan 8.150 nan 0.000 0.443 129 C N -1.059 118.237 119.300 -0.007 0.000 2.432 129 C HA 0.064 4.528 4.460 0.007 0.000 0.277 129 C C 3.343 178.330 174.990 -0.004 0.000 1.249 129 C CA 0.792 59.807 59.018 -0.004 0.000 1.725 129 C CB -1.325 26.413 27.740 -0.002 0.000 2.028 129 C HN 0.701 nan 8.230 nan 0.000 0.477 130 A N 0.501 123.318 122.820 -0.005 0.000 1.940 130 A HA 0.009 4.333 4.320 0.007 0.000 0.219 130 A C 2.325 179.907 177.584 -0.004 0.000 1.176 130 A CA 2.101 54.136 52.037 -0.004 0.000 0.631 130 A CB -0.850 18.147 19.000 -0.005 0.000 0.814 130 A HN 0.608 nan 8.150 nan 0.000 0.446 131 A N -0.790 122.027 122.820 -0.004 0.000 2.067 131 A HA 0.291 4.616 4.320 0.007 0.000 0.219 131 A C 2.053 179.634 177.584 -0.004 0.000 1.158 131 A CA 1.666 53.700 52.037 -0.004 0.000 0.661 131 A CB -0.516 18.481 19.000 -0.005 0.000 0.801 131 A HN 1.114 nan 8.150 nan 0.000 0.452 132 A N -0.876 121.941 122.820 -0.004 0.000 2.387 132 A HA 0.295 4.620 4.320 0.007 0.000 0.234 132 A C 0.536 178.118 177.584 -0.003 0.000 1.253 132 A CA 0.144 52.179 52.037 -0.004 0.000 0.894 132 A CB -0.287 18.711 19.000 -0.004 0.000 0.963 132 A HN 0.453 nan 8.150 nan 0.000 0.508 133 N N -0.486 118.212 118.700 -0.003 0.000 2.727 133 N HA -0.130 4.615 4.740 0.007 0.000 0.249 133 N C -0.554 174.954 175.510 -0.004 0.000 1.048 133 N CA 1.053 54.101 53.050 -0.004 0.000 0.714 133 N CB -1.449 37.036 38.487 -0.004 0.000 0.959 133 N HN 0.265 nan 8.380 nan 0.000 0.544 134 V N 1.151 121.063 119.914 -0.003 0.000 2.459 134 V HA 0.419 4.543 4.120 0.007 0.000 0.295 134 V C 0.856 176.950 176.094 -0.001 0.000 1.029 134 V CA -0.755 61.542 62.300 -0.005 0.000 0.874 134 V CB 2.239 34.060 31.823 -0.005 0.000 0.985 134 V HN 0.125 nan 8.190 nan 0.000 0.438 135 L N 4.662 125.886 121.223 0.001 0.000 2.371 135 L HA 0.432 4.777 4.340 0.007 0.000 0.272 135 L C -0.430 176.451 176.870 0.018 0.000 1.124 135 L CA -0.393 54.461 54.840 0.023 0.000 0.816 135 L CB 1.145 43.235 42.059 0.051 0.000 1.129 135 L HN 0.451 nan 8.230 nan 0.000 0.448 136 L N 4.250 125.498 121.223 0.042 0.000 2.298 136 L HA 0.382 4.727 4.340 0.007 0.000 0.284 136 L C -0.539 176.375 176.870 0.073 0.000 1.013 136 L CA -0.121 54.740 54.840 0.035 0.000 0.824 136 L CB 0.824 42.898 42.059 0.026 0.000 1.221 136 L HN 0.428 nan 8.230 nan 0.000 0.418 137 K N 4.390 124.808 120.400 0.031 0.000 2.138 137 K HA 0.656 4.981 4.320 0.007 0.000 0.263 137 K C -1.253 175.375 176.600 0.047 0.000 0.965 137 K CA -0.910 55.403 56.287 0.043 0.000 0.868 137 K CB 2.363 34.800 32.500 -0.106 0.000 1.083 137 K HN 0.347 nan 8.250 nan 0.000 0.443 138 V N 4.206 124.166 119.914 0.077 0.000 2.409 138 V HA 0.317 4.441 4.120 0.007 0.000 0.291 138 V C -0.148 175.996 176.094 0.084 0.000 1.020 138 V CA -0.825 61.537 62.300 0.104 0.000 0.848 138 V CB 1.242 33.153 31.823 0.147 0.000 0.990 138 V HN 0.638 nan 8.190 nan 0.000 0.430 139 I N 6.156 126.787 120.570 0.102 0.000 2.337 139 I HA 0.257 4.431 4.170 0.007 0.000 0.291 139 I C 1.281 177.466 176.117 0.113 0.000 1.046 139 I CA -0.012 61.336 61.300 0.079 0.000 1.324 139 I CB 1.091 39.152 38.000 0.101 0.000 1.409 139 I HN 0.732 nan 8.210 nan 0.000 0.494 140 I N 1.773 122.358 120.570 0.025 0.000 3.783 140 I HA 0.260 4.434 4.170 0.007 0.000 0.310 140 I C 0.458 176.525 176.117 -0.084 0.000 1.274 140 I CA 0.071 61.358 61.300 -0.022 0.000 1.294 140 I CB 0.015 37.910 38.000 -0.176 0.000 1.051 140 I HN 0.610 nan 8.210 nan 0.000 0.435 141 E N 2.291 122.400 120.200 -0.152 0.000 2.266 141 E HA -0.187 4.168 4.350 0.007 0.000 0.209 141 E C 1.048 177.473 176.600 -0.292 0.000 1.286 141 E CA 0.743 56.939 56.400 -0.340 0.000 0.677 141 E CB -1.471 27.721 29.700 -0.847 0.000 1.173 141 E HN 0.777 nan 8.360 nan 0.000 0.384 142 T N -2.781 111.690 114.554 -0.139 0.000 2.803 142 T HA -0.173 4.181 4.350 0.007 0.000 0.269 142 T C 1.883 176.537 174.700 -0.077 0.000 1.052 142 T CA 1.311 63.365 62.100 -0.078 0.000 1.136 142 T CB -0.281 68.582 68.868 -0.008 0.000 0.864 142 T HN 0.452 nan 8.240 nan 0.000 0.467 143 G N 0.695 109.441 108.800 -0.090 0.000 2.534 143 G HA2 -0.048 3.916 3.960 0.007 0.000 0.217 143 G HA3 -0.048 3.916 3.960 0.007 0.000 0.217 143 G C 1.656 176.511 174.900 -0.076 0.000 1.128 143 G CA 0.261 45.324 45.100 -0.061 0.000 0.784 143 G HN 0.452 nan 8.290 nan 0.000 0.542 144 E N 0.107 120.213 120.200 -0.156 0.000 2.166 144 E HA 0.141 4.495 4.350 0.007 0.000 0.192 144 E C 2.680 179.262 176.600 -0.030 0.000 0.967 144 E CA -0.058 56.278 56.400 -0.107 0.000 0.840 144 E CB -0.168 29.403 29.700 -0.216 0.000 0.795 144 E HN 0.382 nan 8.360 nan 0.000 0.470 145 L N 0.768 121.951 121.223 -0.068 0.000 2.017 145 L HA -0.215 4.129 4.340 0.007 0.000 0.208 145 L C 1.514 178.395 176.870 0.019 0.000 1.073 145 L CA 1.506 56.356 54.840 0.017 0.000 0.745 145 L CB -0.308 41.750 42.059 -0.002 0.000 0.894 145 L HN 0.128 nan 8.230 nan 0.000 0.432 146 K N -1.938 118.461 120.400 -0.001 0.000 8.070 146 K HA -0.216 4.108 4.320 0.007 0.000 0.487 146 K C 0.104 176.710 176.600 0.011 0.000 0.363 146 K CA 1.958 58.249 56.287 0.007 0.000 1.957 146 K CB -1.359 31.150 32.500 0.016 0.000 0.676 146 K HN 0.269 nan 8.250 nan 0.000 0.908 147 D N 1.193 121.603 120.400 0.017 0.000 2.350 147 D HA 0.018 4.663 4.640 0.007 0.000 0.249 147 D C 1.047 177.353 176.300 0.010 0.000 1.119 147 D CA 0.262 54.271 54.000 0.015 0.000 0.886 147 D CB 1.424 42.236 40.800 0.021 0.000 1.195 147 D HN 0.300 nan 8.370 nan 0.000 0.437 148 E N 2.145 122.348 120.200 0.007 0.000 2.097 148 E HA -0.266 4.088 4.350 0.007 0.000 0.196 148 E C 1.625 178.226 176.600 0.002 0.000 1.000 148 E CA 1.385 57.786 56.400 0.001 0.000 0.804 148 E CB 0.124 29.823 29.700 -0.002 0.000 0.740 148 E HN 0.520 nan 8.360 nan 0.000 0.454 149 A N 0.797 123.621 122.820 0.007 0.000 1.933 149 A HA -0.128 4.196 4.320 0.007 0.000 0.218 149 A C 2.197 179.788 177.584 0.012 0.000 1.175 149 A CA 1.095 53.138 52.037 0.009 0.000 0.628 149 A CB -0.534 18.474 19.000 0.013 0.000 0.814 149 A HN 0.329 nan 8.150 nan 0.000 0.444 150 L N -0.687 120.547 121.223 0.017 0.000 2.109 150 L HA -0.118 4.227 4.340 0.007 0.000 0.207 150 L C 2.415 179.282 176.870 -0.006 0.000 1.086 150 L CA 0.929 55.783 54.840 0.023 0.000 0.760 150 L CB -0.410 41.675 42.059 0.042 0.000 0.910 150 L HN 0.374 nan 8.230 nan 0.000 0.437 151 I N -0.494 120.069 120.570 -0.012 0.000 2.179 151 I HA -0.312 3.862 4.170 0.007 0.000 0.242 151 I C 2.734 178.829 176.117 -0.038 0.000 1.088 151 I CA 1.335 62.616 61.300 -0.031 0.000 1.357 151 I CB -0.317 37.675 38.000 -0.013 0.000 1.051 151 I HN 0.199 nan 8.210 nan 0.000 0.409 152 R N 0.576 121.064 120.500 -0.020 0.000 2.081 152 R HA -0.213 4.132 4.340 0.007 0.000 0.235 152 R C 2.338 178.627 176.300 -0.018 0.000 1.131 152 R CA 1.384 57.475 56.100 -0.015 0.000 0.960 152 R CB -0.324 29.972 30.300 -0.006 0.000 0.856 152 R HN 0.111 nan 8.270 nan 0.000 0.436 153 K N 0.986 121.379 120.400 -0.012 0.000 2.057 153 K HA -0.051 4.273 4.320 0.007 0.000 0.206 153 K C 1.871 178.448 176.600 -0.039 0.000 1.050 153 K CA 1.682 57.972 56.287 0.005 0.000 0.935 153 K CB -0.372 32.149 32.500 0.035 0.000 0.715 153 K HN 0.149 nan 8.250 nan 0.000 0.439 154 A N -0.101 122.631 122.820 -0.147 0.000 1.902 154 A HA -0.126 4.198 4.320 0.007 0.000 0.217 154 A C 2.258 179.610 177.584 -0.386 0.000 1.181 154 A CA 2.133 53.884 52.037 -0.476 0.000 0.623 154 A CB -0.822 17.799 19.000 -0.631 0.000 0.818 154 A HN 0.365 nan 8.150 nan 0.000 0.443 155 S N -0.676 114.915 115.700 -0.181 0.000 2.356 155 S HA -0.191 4.284 4.470 0.007 0.000 0.223 155 S C 1.981 176.573 174.600 -0.014 0.000 1.032 155 S CA 1.437 59.592 58.200 -0.075 0.000 1.005 155 S CB -0.305 62.886 63.200 -0.016 0.000 0.867 155 S HN 0.762 nan 8.310 nan 0.000 0.449 156 E N 0.932 121.136 120.200 0.005 0.000 2.051 156 E HA -0.148 4.206 4.350 0.007 0.000 0.192 156 E C 1.989 178.651 176.600 0.103 0.000 0.991 156 E CA 1.130 57.560 56.400 0.051 0.000 0.799 156 E CB -0.217 29.511 29.700 0.047 0.000 0.748 156 E HN 0.486 nan 8.360 nan 0.000 0.449 157 I N 0.768 121.415 120.570 0.128 0.000 2.163 157 I HA -0.271 3.903 4.170 0.007 0.000 0.243 157 I C 2.573 178.853 176.117 0.271 0.000 1.085 157 I CA 1.072 62.534 61.300 0.270 0.000 1.347 157 I CB -0.235 37.988 38.000 0.372 0.000 1.044 157 I HN 0.083 nan 8.210 nan 0.000 0.408 158 S N 0.799 116.604 115.700 0.176 0.000 2.368 158 S HA -0.124 4.350 4.470 0.007 0.000 0.225 158 S C 2.012 176.673 174.600 0.100 0.000 1.030 158 S CA 1.299 59.594 58.200 0.159 0.000 0.999 158 S CB -0.325 62.929 63.200 0.091 0.000 0.844 158 S HN 0.325 nan 8.310 nan 0.000 0.459 159 I N 1.366 121.990 120.570 0.090 0.000 2.179 159 I HA -0.219 3.955 4.170 0.007 0.000 0.242 159 I C 2.367 178.540 176.117 0.094 0.000 1.088 159 I CA 1.238 62.585 61.300 0.078 0.000 1.357 159 I CB -0.274 37.768 38.000 0.070 0.000 1.051 159 I HN 0.212 nan 8.210 nan 0.000 0.409 160 K N 0.804 121.293 120.400 0.149 0.000 2.097 160 K HA -0.125 4.200 4.320 0.007 0.000 0.206 160 K C 2.015 178.739 176.600 0.207 0.000 1.049 160 K CA 1.477 57.896 56.287 0.220 0.000 0.933 160 K CB -0.227 32.467 32.500 0.323 0.000 0.717 160 K HN 0.319 nan 8.250 nan 0.000 0.442 161 A N 0.149 122.986 122.820 0.028 0.000 2.206 161 A HA 0.145 4.470 4.320 0.007 0.000 0.211 161 A C 1.343 178.822 177.584 -0.176 0.000 1.158 161 A CA 1.015 52.823 52.037 -0.382 0.000 0.761 161 A CB -0.142 18.504 19.000 -0.589 0.000 0.801 161 A HN 0.437 nan 8.150 nan 0.000 0.473 162 G N -2.317 106.457 108.800 -0.043 0.000 2.154 162 G HA2 0.195 4.159 3.960 0.007 0.000 0.186 162 G HA3 0.195 4.159 3.960 0.007 0.000 0.186 162 G C 0.356 175.257 174.900 0.001 0.000 1.000 162 G CA 0.005 45.094 45.100 -0.019 0.000 0.664 162 G HN 1.507 nan 8.290 nan 0.000 0.513 163 A N 0.363 123.196 122.820 0.021 0.000 2.565 163 A HA 0.446 4.770 4.320 0.007 0.000 0.237 163 A C 1.231 178.838 177.584 0.038 0.000 1.053 163 A CA 1.133 53.198 52.037 0.047 0.000 0.755 163 A CB 0.268 19.311 19.000 0.073 0.000 0.980 163 A HN 0.253 nan 8.150 nan 0.000 0.506 164 D N 0.607 121.041 120.400 0.056 0.000 2.305 164 D HA 0.158 4.802 4.640 0.007 0.000 0.206 164 D C -0.448 175.820 176.300 -0.052 0.000 0.974 164 D CA 1.292 55.299 54.000 0.012 0.000 0.871 164 D CB 0.115 40.954 40.800 0.065 0.000 0.947 164 D HN 0.483 nan 8.370 nan 0.000 0.516 165 F N 0.009 119.935 119.950 -0.039 0.000 2.613 165 F HA 0.389 4.920 4.527 0.007 0.000 0.310 165 F C -0.375 175.416 175.800 -0.016 0.000 1.085 165 F CA -1.363 56.612 58.000 -0.042 0.000 0.945 165 F CB 1.831 40.764 39.000 -0.113 0.000 1.298 165 F HN -0.307 nan 8.300 nan 0.000 0.455 166 I N 0.625 121.325 120.570 0.216 0.000 2.433 166 I HA 0.661 4.836 4.170 0.007 0.000 0.292 166 I C -1.126 175.024 176.117 0.055 0.000 1.001 166 I CA -0.714 60.673 61.300 0.144 0.000 1.119 166 I CB 1.959 40.052 38.000 0.156 0.000 1.289 166 I HN 0.549 nan 8.210 nan 0.000 0.438 167 K N 3.786 124.169 120.400 -0.028 0.000 2.324 167 K HA 0.402 4.726 4.320 0.007 0.000 0.253 167 K C 0.868 177.409 176.600 -0.099 0.000 0.932 167 K CA -0.276 55.909 56.287 -0.170 0.000 0.799 167 K CB 2.044 34.450 32.500 -0.156 0.000 1.154 167 K HN 0.866 nan 8.250 nan 0.000 0.425 168 T N -0.503 113.967 114.554 -0.140 0.000 2.777 168 T HA 0.003 4.357 4.350 0.007 0.000 0.266 168 T C 0.411 175.082 174.700 -0.049 0.000 1.040 168 T CA 0.699 62.782 62.100 -0.029 0.000 1.141 168 T CB -0.095 68.778 68.868 0.009 0.000 0.868 168 T HN 0.402 nan 8.240 nan 0.000 0.444 169 S N -0.236 115.426 115.700 -0.063 0.000 2.588 169 S HA 0.466 4.940 4.470 0.007 0.000 0.269 169 S C 0.842 175.437 174.600 -0.007 0.000 1.157 169 S CA -0.292 57.876 58.200 -0.053 0.000 0.824 169 S CB 1.747 64.919 63.200 -0.047 0.000 1.126 169 S HN 0.507 nan 8.310 nan 0.000 0.464 170 T N -1.473 113.077 114.554 -0.007 0.000 3.043 170 T HA 0.324 4.678 4.350 0.007 0.000 0.263 170 T C 1.556 176.319 174.700 0.105 0.000 1.094 170 T CA 1.063 63.207 62.100 0.072 0.000 1.127 170 T CB -0.461 68.276 68.868 -0.217 0.000 0.905 170 T HN 1.880 nan 8.240 nan 0.000 0.490 171 G N 1.615 110.433 108.800 0.030 0.000 2.179 171 G HA2 -0.245 3.720 3.960 0.007 0.000 0.260 171 G HA3 -0.245 3.720 3.960 0.007 0.000 0.260 171 G C 0.834 175.752 174.900 0.030 0.000 0.977 171 G CA 0.414 45.536 45.100 0.036 0.000 0.641 171 G HN 0.525 nan 8.290 nan 0.000 0.533 172 K N -0.261 120.136 120.400 -0.004 0.000 2.402 172 K HA 0.429 4.753 4.320 0.007 0.000 0.204 172 K C 1.055 177.642 176.600 -0.022 0.000 1.056 172 K CA 0.910 57.186 56.287 -0.018 0.000 1.069 172 K CB 0.858 33.309 32.500 -0.081 0.000 0.888 172 K HN 0.959 nan 8.250 nan 0.000 0.546 173 V N -3.455 116.444 119.914 -0.024 0.000 3.204 173 V HA 0.697 4.822 4.120 0.007 0.000 0.316 173 V C 1.292 177.384 176.094 -0.003 0.000 1.160 173 V CA -0.481 61.811 62.300 -0.014 0.000 1.044 173 V CB 1.374 33.177 31.823 -0.033 0.000 1.136 173 V HN -0.099 nan 8.190 nan 0.000 0.455 174 A N 0.317 123.139 122.820 0.003 0.000 1.930 174 A HA 0.287 4.611 4.320 0.007 0.000 0.217 174 A C 0.946 178.537 177.584 0.011 0.000 1.175 174 A CA 1.457 53.500 52.037 0.010 0.000 0.627 174 A CB -0.393 18.616 19.000 0.014 0.000 0.815 174 A HN 0.976 nan 8.150 nan 0.000 0.443 175 V N 1.250 121.165 119.914 0.003 0.000 2.448 175 V HA 0.347 4.472 4.120 0.007 0.000 0.295 175 V C -0.363 175.730 176.094 -0.001 0.000 1.025 175 V CA -0.914 61.392 62.300 0.009 0.000 0.859 175 V CB 1.404 33.233 31.823 0.010 0.000 0.988 175 V HN 0.491 nan 8.190 nan 0.000 0.431 176 N N 1.894 120.604 118.700 0.017 0.000 3.195 176 N HA 0.548 5.292 4.740 0.007 0.000 0.306 176 N C 0.175 175.710 175.510 0.043 0.000 1.454 176 N CA -0.350 52.707 53.050 0.011 0.000 0.752 176 N CB 0.669 39.160 38.487 0.007 0.000 1.997 176 N HN 0.655 nan 8.380 nan 0.000 0.478 177 A N 0.937 123.786 122.820 0.048 0.000 2.540 177 A HA 0.389 4.713 4.320 0.007 0.000 0.239 177 A C 0.404 178.127 177.584 0.231 0.000 1.061 177 A CA 0.467 52.566 52.037 0.103 0.000 0.758 177 A CB -0.488 18.492 19.000 -0.032 0.000 0.991 177 A HN 0.583 nan 8.150 nan 0.000 0.502 178 T N -0.109 114.622 114.554 0.294 0.000 2.903 178 T HA 0.631 4.986 4.350 0.007 0.000 0.299 178 T C -2.465 172.440 174.700 0.342 0.000 1.093 178 T CA -1.613 60.658 62.100 0.285 0.000 1.002 178 T CB 1.846 70.798 68.868 0.141 0.000 1.127 178 T HN 0.196 nan 8.240 nan 0.000 0.488 179 P HA -0.084 nan 4.420 nan 0.000 0.216 179 P C 1.397 178.730 177.300 0.056 0.000 1.150 179 P CA 0.943 64.039 63.100 -0.006 0.000 0.837 179 P CB 0.206 31.806 31.700 -0.166 0.000 0.786 180 E N -0.487 119.740 120.200 0.044 0.000 2.077 180 E HA -0.148 4.206 4.350 0.007 0.000 0.193 180 E C 1.852 178.475 176.600 0.038 0.000 0.989 180 E CA 1.370 57.785 56.400 0.023 0.000 0.800 180 E CB -0.293 29.417 29.700 0.016 0.000 0.746 180 E HN 0.087 nan 8.360 nan 0.000 0.452 181 S N 0.453 116.202 115.700 0.082 0.000 2.368 181 S HA -0.165 4.310 4.470 0.007 0.000 0.225 181 S C 2.016 176.674 174.600 0.097 0.000 1.030 181 S CA 1.033 59.287 58.200 0.090 0.000 0.999 181 S CB -0.258 63.012 63.200 0.117 0.000 0.844 181 S HN 0.482 nan 8.310 nan 0.000 0.459 182 A N 1.795 124.719 122.820 0.174 0.000 1.877 182 A HA -0.145 4.180 4.320 0.007 0.000 0.216 182 A C 2.083 179.522 177.584 -0.242 0.000 1.186 182 A CA 1.719 53.777 52.037 0.036 0.000 0.620 182 A CB -0.589 18.652 19.000 0.402 0.000 0.822 182 A HN 0.452 nan 8.150 nan 0.000 0.443 183 R N -0.279 120.162 120.500 -0.098 0.000 2.073 183 R HA -0.110 4.234 4.340 0.007 0.000 0.234 183 R C 1.975 178.189 176.300 -0.144 0.000 1.134 183 R CA 1.824 57.840 56.100 -0.139 0.000 0.952 183 R CB -0.442 29.803 30.300 -0.091 0.000 0.850 183 R HN 0.552 nan 8.270 nan 0.000 0.433 184 I N 0.523 121.039 120.570 -0.088 0.000 2.163 184 I HA -0.353 3.822 4.170 0.007 0.000 0.243 184 I C 2.518 178.589 176.117 -0.077 0.000 1.085 184 I CA 1.625 62.885 61.300 -0.066 0.000 1.347 184 I CB -0.197 37.785 38.000 -0.029 0.000 1.044 184 I HN 0.288 nan 8.210 nan 0.000 0.408 185 M N -0.590 118.954 119.600 -0.093 0.000 2.132 185 M HA -0.220 4.264 4.480 0.007 0.000 0.263 185 M C 2.423 178.659 176.300 -0.106 0.000 1.065 185 M CA 1.868 57.132 55.300 -0.061 0.000 1.122 185 M CB -0.298 32.333 32.600 0.051 0.000 1.365 185 M HN 0.226 nan 8.290 nan 0.000 0.411 186 M N -0.501 118.933 119.600 -0.277 0.000 2.229 186 M HA -0.175 4.310 4.480 0.007 0.000 0.264 186 M C 1.722 177.988 176.300 -0.057 0.000 1.063 186 M CA 1.480 56.694 55.300 -0.144 0.000 1.114 186 M CB -0.430 32.014 32.600 -0.259 0.000 1.387 186 M HN 0.259 nan 8.290 nan 0.000 0.420 187 E N -0.215 119.915 120.200 -0.117 0.000 2.150 187 E HA -0.145 4.209 4.350 0.007 0.000 0.193 187 E C 2.010 178.597 176.600 -0.022 0.000 0.985 187 E CA 1.113 57.460 56.400 -0.088 0.000 0.814 187 E CB -0.037 29.605 29.700 -0.096 0.000 0.752 187 E HN 0.314 nan 8.360 nan 0.000 0.466 188 V N 1.442 121.351 119.914 -0.008 0.000 2.295 188 V HA -0.265 3.859 4.120 0.007 0.000 0.246 188 V C 2.231 178.350 176.094 0.041 0.000 1.049 188 V CA 1.497 63.807 62.300 0.016 0.000 1.024 188 V CB -0.406 31.427 31.823 0.017 0.000 0.648 188 V HN 0.274 nan 8.190 nan 0.000 0.447 189 I N -0.218 120.394 120.570 0.069 0.000 2.163 189 I HA -0.305 3.870 4.170 0.007 0.000 0.243 189 I C 2.783 178.941 176.117 0.068 0.000 1.085 189 I CA 2.003 63.346 61.300 0.071 0.000 1.347 189 I CB -0.471 37.578 38.000 0.083 0.000 1.044 189 I HN 0.245 nan 8.210 nan 0.000 0.408 190 R N 0.953 121.546 120.500 0.155 0.000 2.073 190 R HA -0.204 4.140 4.340 0.007 0.000 0.234 190 R C 1.814 178.145 176.300 0.052 0.000 1.134 190 R CA 2.132 58.323 56.100 0.153 0.000 0.952 190 R CB -0.212 30.143 30.300 0.093 0.000 0.850 190 R HN 0.302 nan 8.270 nan 0.000 0.433 191 D N 0.161 120.577 120.400 0.028 0.000 2.178 191 D HA -0.136 4.509 4.640 0.007 0.000 0.202 191 D C 1.705 178.015 176.300 0.017 0.000 0.974 191 D CA 1.274 55.281 54.000 0.012 0.000 0.841 191 D CB -0.014 40.788 40.800 0.004 0.000 0.953 191 D HN 0.369 nan 8.370 nan 0.000 0.478 192 M N -0.903 118.711 119.600 0.024 0.000 2.556 192 M HA 0.158 4.642 4.480 0.007 0.000 0.245 192 M C 1.036 177.348 176.300 0.020 0.000 1.128 192 M CA 0.421 55.736 55.300 0.025 0.000 1.069 192 M CB 0.600 33.220 32.600 0.033 0.000 1.469 192 M HN 0.018 nan 8.290 nan 0.000 0.494 193 G N 1.664 110.473 108.800 0.015 0.000 2.221 193 G HA2 -0.208 3.756 3.960 0.007 0.000 0.265 193 G HA3 -0.208 3.756 3.960 0.007 0.000 0.265 193 G C 0.365 175.263 174.900 -0.003 0.000 1.041 193 G CA 0.381 45.484 45.100 0.005 0.000 0.807 193 G HN 0.580 nan 8.290 nan 0.000 0.502 194 V N -3.225 116.685 119.914 -0.006 0.000 3.099 194 V HA 0.528 4.652 4.120 0.007 0.000 0.356 194 V C 1.576 177.671 176.094 0.002 0.000 1.364 194 V CA 0.780 63.085 62.300 0.008 0.000 1.229 194 V CB 0.412 32.251 31.823 0.027 0.000 1.227 194 V HN 0.212 nan 8.190 nan 0.000 0.493 195 E N 1.364 121.515 120.200 -0.082 0.000 2.171 195 E HA -0.222 4.133 4.350 0.007 0.000 0.197 195 E C 1.991 178.686 176.600 0.157 0.000 0.997 195 E CA 1.888 58.211 56.400 -0.129 0.000 0.810 195 E CB -0.207 29.256 29.700 -0.394 0.000 0.738 195 E HN 0.749 nan 8.360 nan 0.000 0.467 196 K N -0.295 120.156 120.400 0.086 0.000 2.155 196 K HA -0.055 4.270 4.320 0.007 0.000 0.203 196 K C 1.505 178.247 176.600 0.236 0.000 1.052 196 K CA 1.614 57.981 56.287 0.133 0.000 0.948 196 K CB 0.206 32.745 32.500 0.064 0.000 0.728 196 K HN 0.292 nan 8.250 nan 0.000 0.448 197 T N -3.066 111.561 114.554 0.121 0.000 3.010 197 T HA 0.244 4.598 4.350 0.007 0.000 0.257 197 T C 0.075 174.745 174.700 -0.049 0.000 1.020 197 T CA -0.557 61.559 62.100 0.026 0.000 0.938 197 T CB 0.712 69.589 68.868 0.016 0.000 1.049 197 T HN -0.153 nan 8.240 nan 0.000 0.522 198 V N 1.450 121.365 119.914 0.001 0.000 2.531 198 V HA 0.789 4.913 4.120 0.007 0.000 0.301 198 V C 0.614 176.671 176.094 -0.062 0.000 1.034 198 V CA -0.879 61.379 62.300 -0.071 0.000 0.865 198 V CB 1.399 33.237 31.823 0.026 0.000 0.995 198 V HN 0.509 nan 8.190 nan 0.000 0.424 199 G N 2.345 110.827 108.800 -0.530 0.000 2.511 199 G HA2 0.696 4.660 3.960 0.007 0.000 0.316 199 G HA3 0.696 4.660 3.960 0.007 0.000 0.316 199 G C -1.552 173.360 174.900 0.020 0.000 1.210 199 G CA -0.412 44.343 45.100 -0.575 0.000 0.969 199 G HN 0.501 nan 8.290 nan 0.000 0.492 200 F N -0.389 119.614 119.950 0.089 0.000 2.551 200 F HA 0.734 5.266 4.527 0.007 0.000 0.316 200 F C -1.104 174.571 175.800 -0.208 0.000 1.089 200 F CA -1.417 56.627 58.000 0.072 0.000 0.915 200 F CB 2.128 41.239 39.000 0.184 0.000 1.186 200 F HN 0.328 nan 8.300 nan 0.000 0.456 201 L N 8.179 128.572 121.223 -1.384 0.000 2.457 201 L HA 0.509 4.854 4.340 0.007 0.000 0.266 201 L C -2.622 173.447 176.870 -1.336 0.000 0.979 201 L CA -1.993 52.120 54.840 -1.211 0.000 0.857 201 L CB 2.233 43.909 42.059 -0.637 0.000 1.213 201 L HN 0.412 nan 8.230 nan 0.000 0.418 202 P HA 0.369 nan 4.420 nan 0.000 0.280 202 P C -1.339 175.696 177.300 -0.441 0.000 1.244 202 P CA -0.200 62.496 63.100 -0.674 0.000 0.784 202 P CB 1.851 33.098 31.700 -0.755 0.000 0.913 203 A N 2.146 124.797 122.820 -0.281 0.000 2.549 203 A HA 0.791 5.116 4.320 0.007 0.000 0.297 203 A C -0.142 177.393 177.584 -0.081 0.000 1.061 203 A CA -0.311 51.631 52.037 -0.158 0.000 0.690 203 A CB 1.217 20.124 19.000 -0.156 0.000 1.287 203 A HN 0.850 nan 8.150 nan 0.000 0.402 204 G N -0.001 108.777 108.800 -0.038 0.000 3.409 204 G HA2 0.491 4.455 3.960 0.007 0.000 0.686 204 G HA3 0.491 4.455 3.960 0.007 0.000 0.686 204 G C 1.319 176.229 174.900 0.018 0.000 1.017 204 G CA 0.876 45.974 45.100 -0.004 0.000 0.854 204 G HN 2.905 nan 8.290 nan 0.000 0.508 205 G N -0.669 108.148 108.800 0.028 0.000 2.168 205 G HA2 -0.004 3.961 3.960 0.007 0.000 0.263 205 G HA3 -0.004 3.961 3.960 0.007 0.000 0.263 205 G C 0.609 175.550 174.900 0.068 0.000 0.977 205 G CA 0.754 45.883 45.100 0.047 0.000 0.659 205 G HN 2.018 nan 8.290 nan 0.000 0.533 206 V N 0.636 120.587 119.914 0.063 0.000 2.356 206 V HA 0.419 4.544 4.120 0.007 0.000 0.258 206 V C 1.347 177.466 176.094 0.043 0.000 1.065 206 V CA 0.413 62.768 62.300 0.093 0.000 0.935 206 V CB 0.837 32.724 31.823 0.106 0.000 1.061 206 V HN 0.451 nan 8.190 nan 0.000 0.484 207 R N 1.931 122.456 120.500 0.042 0.000 2.342 207 R HA 0.162 4.506 4.340 0.007 0.000 0.204 207 R C 0.789 177.089 176.300 -0.001 0.000 0.882 207 R CA 0.425 56.533 56.100 0.015 0.000 1.041 207 R CB 0.896 31.209 30.300 0.022 0.000 1.188 207 R HN 0.738 nan 8.270 nan 0.000 0.598 208 T N -3.306 111.252 114.554 0.007 0.000 2.924 208 T HA 0.574 4.928 4.350 0.007 0.000 0.291 208 T C 1.066 175.750 174.700 -0.026 0.000 1.045 208 T CA -0.399 61.698 62.100 -0.005 0.000 1.015 208 T CB 2.251 71.125 68.868 0.009 0.000 1.103 208 T HN -0.006 nan 8.240 nan 0.000 0.496 209 A N 0.843 123.643 122.820 -0.033 0.000 1.940 209 A HA -0.053 4.272 4.320 0.007 0.000 0.219 209 A C 2.014 179.585 177.584 -0.022 0.000 1.176 209 A CA 1.836 53.845 52.037 -0.046 0.000 0.631 209 A CB -1.048 17.934 19.000 -0.029 0.000 0.814 209 A HN 0.922 nan 8.150 nan 0.000 0.446 210 E N 0.432 120.631 120.200 -0.002 0.000 2.106 210 E HA -0.119 4.235 4.350 0.007 0.000 0.192 210 E C 1.529 178.147 176.600 0.029 0.000 0.984 210 E CA 1.194 57.600 56.400 0.010 0.000 0.806 210 E CB -0.198 29.508 29.700 0.009 0.000 0.750 210 E HN 0.564 nan 8.360 nan 0.000 0.458 211 D N 0.397 120.828 120.400 0.051 0.000 2.104 211 D HA -0.159 4.486 4.640 0.007 0.000 0.194 211 D C 1.889 178.325 176.300 0.226 0.000 0.994 211 D CA 1.615 55.692 54.000 0.128 0.000 0.830 211 D CB -0.420 40.480 40.800 0.167 0.000 0.959 211 D HN 0.216 nan 8.370 nan 0.000 0.452 212 A N 0.793 123.672 122.820 0.098 0.000 1.933 212 A HA -0.246 4.079 4.320 0.007 0.000 0.218 212 A C 2.133 179.854 177.584 0.229 0.000 1.175 212 A CA 1.819 53.873 52.037 0.028 0.000 0.628 212 A CB -0.744 17.932 19.000 -0.541 0.000 0.814 212 A HN 0.271 nan 8.150 nan 0.000 0.444 213 Q N -0.163 119.699 119.800 0.104 0.000 2.135 213 Q HA -0.217 4.127 4.340 0.007 0.000 0.204 213 Q C 1.864 177.927 176.000 0.105 0.000 0.981 213 Q CA 1.869 57.731 55.803 0.099 0.000 0.856 213 Q CB -0.118 28.643 28.738 0.039 0.000 0.902 213 Q HN 0.707 nan 8.270 nan 0.000 0.425 214 K N -0.728 119.704 120.400 0.054 0.000 2.097 214 K HA -0.160 4.164 4.320 0.007 0.000 0.205 214 K C 1.832 178.389 176.600 -0.072 0.000 1.050 214 K CA 1.435 57.675 56.287 -0.079 0.000 0.938 214 K CB -0.085 32.276 32.500 -0.232 0.000 0.718 214 K HN 0.278 nan 8.250 nan 0.000 0.442 215 Y N 0.891 121.358 120.300 0.278 0.000 2.220 215 Y HA -0.069 4.484 4.550 0.006 0.000 0.291 215 Y C 2.020 178.103 175.900 0.306 0.000 1.129 215 Y CA 0.771 59.089 58.100 0.363 0.000 1.161 215 Y CB -0.269 38.529 38.460 0.562 0.000 0.997 215 Y HN -0.068 nan 8.280 nan 0.000 0.522 216 L N -0.847 120.619 121.223 0.405 0.000 2.131 216 L HA -0.217 4.128 4.340 0.007 0.000 0.210 216 L C 2.598 179.528 176.870 0.101 0.000 1.092 216 L CA 0.962 55.892 54.840 0.150 0.000 0.759 216 L CB -0.699 41.447 42.059 0.145 0.000 0.903 216 L HN 0.242 nan 8.230 nan 0.000 0.435 217 A N 0.352 123.229 122.820 0.095 0.000 1.933 217 A HA -0.188 4.136 4.320 0.007 0.000 0.218 217 A C 2.172 179.768 177.584 0.020 0.000 1.175 217 A CA 1.532 53.592 52.037 0.039 0.000 0.628 217 A CB -0.561 18.448 19.000 0.014 0.000 0.814 217 A HN 0.370 nan 8.150 nan 0.000 0.444 218 I N -0.452 120.141 120.570 0.039 0.000 2.286 218 I HA -0.218 3.957 4.170 0.007 0.000 0.245 218 I C 2.967 179.070 176.117 -0.023 0.000 1.104 218 I CA 0.895 62.190 61.300 -0.007 0.000 1.397 218 I CB -0.347 37.659 38.000 0.009 0.000 1.072 218 I HN 0.342 nan 8.210 nan 0.000 0.417 219 A N 0.735 123.618 122.820 0.104 0.000 1.883 219 A HA -0.254 4.071 4.320 0.007 0.000 0.217 219 A C 1.931 179.565 177.584 0.085 0.000 1.186 219 A CA 2.240 54.382 52.037 0.175 0.000 0.624 219 A CB -0.629 18.579 19.000 0.347 0.000 0.822 219 A HN 0.343 nan 8.150 nan 0.000 0.444 220 D N -0.809 119.629 120.400 0.064 0.000 2.144 220 D HA -0.130 4.514 4.640 0.007 0.000 0.200 220 D C 1.901 178.187 176.300 -0.024 0.000 0.978 220 D CA 1.319 55.349 54.000 0.049 0.000 0.833 220 D CB -0.348 40.476 40.800 0.040 0.000 0.961 220 D HN 0.747 nan 8.370 nan 0.000 0.470 221 E N 0.398 120.556 120.200 -0.070 0.000 2.051 221 E HA -0.141 4.213 4.350 0.007 0.000 0.192 221 E C 2.123 178.594 176.600 -0.214 0.000 0.991 221 E CA 0.656 56.986 56.400 -0.116 0.000 0.799 221 E CB -0.048 29.583 29.700 -0.115 0.000 0.748 221 E HN 0.233 nan 8.360 nan 0.000 0.449 222 L N -0.757 120.243 121.223 -0.371 0.000 2.131 222 L HA -0.055 4.289 4.340 0.007 0.000 0.206 222 L C 1.482 177.886 176.870 -0.776 0.000 1.087 222 L CA 0.710 55.124 54.840 -0.709 0.000 0.767 222 L CB 0.012 41.356 42.059 -1.192 0.000 0.917 222 L HN 0.156 nan 8.230 nan 0.000 0.441 223 F N -0.735 119.078 119.950 -0.227 0.000 2.746 223 F HA 0.462 4.993 4.527 0.007 0.000 0.320 223 F C 1.099 176.846 175.800 -0.089 0.000 1.097 223 F CA -0.180 57.645 58.000 -0.292 0.000 1.195 223 F CB 0.043 38.601 39.000 -0.737 0.000 1.056 223 F HN 0.012 nan 8.300 nan 0.000 0.562 224 G N 0.736 109.587 108.800 0.083 0.000 2.712 224 G HA2 0.102 4.067 3.960 0.007 0.000 0.686 224 G HA3 0.102 4.067 3.960 0.007 0.000 0.686 224 G C 0.664 175.651 174.900 0.145 0.000 1.321 224 G CA -0.483 44.672 45.100 0.092 0.000 0.813 224 G HN 0.497 nan 8.290 nan 0.000 0.599 225 A N -0.461 122.419 122.820 0.099 0.000 2.209 225 A HA 0.221 4.546 4.320 0.007 0.000 0.212 225 A C 1.712 179.363 177.584 0.111 0.000 1.158 225 A CA 1.999 54.094 52.037 0.096 0.000 0.742 225 A CB -0.083 18.951 19.000 0.056 0.000 0.790 225 A HN 0.645 nan 8.150 nan 0.000 0.472 226 D N -2.126 118.348 120.400 0.124 0.000 2.350 226 D HA -0.042 4.602 4.640 0.007 0.000 0.213 226 D C 1.281 177.659 176.300 0.129 0.000 1.031 226 D CA 0.095 54.156 54.000 0.101 0.000 0.861 226 D CB -0.141 40.703 40.800 0.073 0.000 0.926 226 D HN 0.757 nan 8.370 nan 0.000 0.520 227 W N 2.362 123.664 121.300 0.004 0.000 2.381 227 W HA 0.045 4.709 4.660 0.008 0.000 0.301 227 W C 1.030 177.553 176.519 0.007 0.000 1.205 227 W CA 0.897 58.213 57.345 -0.048 0.000 1.285 227 W CB 0.064 29.526 29.460 0.003 0.000 1.133 227 W HN -0.157 nan 8.180 nan 0.000 0.521 228 A N 2.350 125.227 122.820 0.095 0.000 3.026 228 A HA 0.214 4.539 4.320 0.007 0.000 0.272 228 A C -0.476 177.079 177.584 -0.047 0.000 1.782 228 A CA 0.267 52.272 52.037 -0.053 0.000 1.451 228 A CB -1.626 17.340 19.000 -0.057 0.000 1.081 228 A HN 0.366 nan 8.150 nan 0.000 0.611 229 D N 0.256 120.606 120.400 -0.084 0.000 2.478 229 D HA 0.525 5.170 4.640 0.007 0.000 0.263 229 D C 1.068 177.381 176.300 0.022 0.000 1.153 229 D CA -0.140 53.856 54.000 -0.007 0.000 1.038 229 D CB 0.813 41.613 40.800 -0.000 0.000 1.120 229 D HN 0.083 nan 8.370 nan 0.000 0.564 230 A N -0.445 122.395 122.820 0.034 0.000 2.070 230 A HA -0.150 4.174 4.320 0.007 0.000 0.220 230 A C 2.049 179.671 177.584 0.064 0.000 1.159 230 A CA 1.519 53.590 52.037 0.056 0.000 0.656 230 A CB -0.706 18.315 19.000 0.035 0.000 0.800 230 A HN 0.420 nan 8.150 nan 0.000 0.453 231 R N -0.700 119.762 120.500 -0.063 0.000 2.236 231 R HA -0.033 4.312 4.340 0.007 0.000 0.208 231 R C 0.876 176.715 176.300 -0.768 0.000 1.036 231 R CA 1.605 57.530 56.100 -0.293 0.000 1.001 231 R CB -0.606 29.450 30.300 -0.407 0.000 0.896 231 R HN 0.684 nan 8.270 nan 0.000 0.464 232 H N -3.188 115.643 119.070 -0.397 0.000 2.986 232 H HA 0.287 4.847 4.556 0.007 0.000 0.267 232 H C -1.067 173.995 175.328 -0.444 0.000 1.072 232 H CA 0.128 55.706 56.048 -0.782 0.000 1.202 232 H CB 0.646 29.541 29.762 -1.446 0.000 1.535 232 H HN 0.016 nan 8.280 nan 0.000 0.522 233 Y N 0.747 121.012 120.300 -0.058 0.000 2.480 233 Y HA 0.467 5.021 4.550 0.007 0.000 0.329 233 Y C -1.497 174.425 175.900 0.037 0.000 1.127 233 Y CA -1.148 56.979 58.100 0.044 0.000 1.037 233 Y CB 1.240 39.678 38.460 -0.035 0.000 1.320 233 Y HN -0.139 nan 8.280 nan 0.000 0.446 234 R N 4.021 124.385 120.500 -0.227 0.000 2.774 234 R HA 0.440 4.784 4.340 0.007 0.000 0.272 234 R C -1.990 174.057 176.300 -0.423 0.000 1.000 234 R CA -1.066 54.921 56.100 -0.189 0.000 0.906 234 R CB 1.667 31.795 30.300 -0.286 0.000 1.227 234 R HN 0.585 nan 8.270 nan 0.000 0.468 235 F N 0.213 120.141 119.950 -0.036 0.000 2.391 235 F HA 0.372 4.903 4.527 0.007 0.000 0.359 235 F C 1.268 176.981 175.800 -0.146 0.000 1.122 235 F CA -0.240 57.712 58.000 -0.081 0.000 1.120 235 F CB 1.682 40.691 39.000 0.015 0.000 1.142 235 F HN 0.586 nan 8.300 nan 0.000 0.483 236 G N 2.724 111.484 108.800 -0.066 0.000 2.356 236 G HA2 0.575 4.539 3.960 0.007 0.000 0.300 236 G HA3 0.575 4.539 3.960 0.007 0.000 0.300 236 G C -0.954 173.928 174.900 -0.029 0.000 1.107 236 G CA -0.274 44.771 45.100 -0.093 0.000 0.960 236 G HN 0.878 nan 8.290 nan 0.000 0.418 237 A N 2.214 125.021 122.820 -0.022 0.000 2.540 237 A HA 0.668 4.992 4.320 0.007 0.000 0.297 237 A C 0.541 178.104 177.584 -0.035 0.000 1.056 237 A CA -0.407 51.621 52.037 -0.014 0.000 0.700 237 A CB 1.247 20.253 19.000 0.010 0.000 1.280 237 A HN 0.556 nan 8.150 nan 0.000 0.398 238 S N 0.382 116.062 115.700 -0.034 0.000 2.486 238 S HA 0.114 4.588 4.470 0.007 0.000 0.220 238 S C 0.824 175.405 174.600 -0.031 0.000 1.011 238 S CA 1.006 59.181 58.200 -0.042 0.000 0.921 238 S CB 0.270 63.447 63.200 -0.038 0.000 0.785 238 S HN 0.751 nan 8.310 nan 0.000 0.517 239 S N 0.795 116.482 115.700 -0.021 0.000 2.941 239 S HA 0.337 4.812 4.470 0.007 0.000 0.248 239 S C 0.292 174.881 174.600 -0.017 0.000 0.962 239 S CA -0.333 57.857 58.200 -0.016 0.000 1.092 239 S CB 0.687 63.883 63.200 -0.007 0.000 1.113 239 S HN 0.244 nan 8.310 nan 0.000 0.512 240 L N 0.751 121.957 121.223 -0.028 0.000 2.500 240 L HA 0.493 4.837 4.340 0.007 0.000 0.219 240 L C 1.557 178.399 176.870 -0.047 0.000 1.057 240 L CA 0.861 55.675 54.840 -0.044 0.000 0.854 240 L CB -0.289 41.728 42.059 -0.070 0.000 1.078 240 L HN 0.355 nan 8.230 nan 0.000 0.480 241 L N 0.740 121.940 121.223 -0.038 0.000 2.042 241 L HA -0.057 4.287 4.340 0.007 0.000 0.210 241 L C 2.499 179.357 176.870 -0.021 0.000 1.076 241 L CA 2.219 57.039 54.840 -0.033 0.000 0.749 241 L CB -1.059 40.984 42.059 -0.027 0.000 0.893 241 L HN 0.293 nan 8.230 nan 0.000 0.432 242 A N -1.787 121.024 122.820 -0.014 0.000 1.933 242 A HA -0.240 4.085 4.320 0.007 0.000 0.218 242 A C 2.542 180.125 177.584 -0.002 0.000 1.175 242 A CA 1.967 54.002 52.037 -0.004 0.000 0.628 242 A CB -1.077 17.922 19.000 -0.002 0.000 0.814 242 A HN 0.534 nan 8.150 nan 0.000 0.444 243 S N -0.527 115.166 115.700 -0.011 0.000 2.368 243 S HA -0.081 4.394 4.470 0.007 0.000 0.224 243 S C 1.940 176.532 174.600 -0.013 0.000 1.029 243 S CA 1.336 59.529 58.200 -0.012 0.000 0.988 243 S CB -0.497 62.693 63.200 -0.018 0.000 0.838 243 S HN 0.497 nan 8.310 nan 0.000 0.462 244 L N 0.870 122.077 121.223 -0.026 0.000 2.017 244 L HA -0.093 4.252 4.340 0.007 0.000 0.208 244 L C 2.497 179.373 176.870 0.011 0.000 1.073 244 L CA 1.219 56.045 54.840 -0.024 0.000 0.745 244 L CB -0.630 41.401 42.059 -0.046 0.000 0.894 244 L HN 0.331 nan 8.230 nan 0.000 0.432 245 L N -0.106 121.130 121.223 0.022 0.000 2.083 245 L HA -0.231 4.113 4.340 0.007 0.000 0.209 245 L C 2.739 179.661 176.870 0.086 0.000 1.083 245 L CA 1.305 56.187 54.840 0.070 0.000 0.752 245 L CB -0.446 41.649 42.059 0.059 0.000 0.899 245 L HN 0.269 nan 8.230 nan 0.000 0.433 246 K N 0.402 120.827 120.400 0.042 0.000 2.057 246 K HA -0.180 4.144 4.320 0.007 0.000 0.207 246 K C 2.120 178.729 176.600 0.015 0.000 1.049 246 K CA 1.294 57.595 56.287 0.024 0.000 0.931 246 K CB -0.090 32.416 32.500 0.011 0.000 0.714 246 K HN 0.261 nan 8.250 nan 0.000 0.440 247 A N 0.981 123.810 122.820 0.015 0.000 2.019 247 A HA -0.096 4.228 4.320 0.007 0.000 0.219 247 A C 1.918 179.514 177.584 0.020 0.000 1.164 247 A CA 1.169 53.213 52.037 0.011 0.000 0.644 247 A CB -0.399 18.604 19.000 0.005 0.000 0.805 247 A HN 0.344 nan 8.150 nan 0.000 0.449 248 L N -1.666 119.586 121.223 0.049 0.000 2.558 248 L HA 0.213 4.557 4.340 0.007 0.000 0.225 248 L C 1.562 178.446 176.870 0.023 0.000 1.128 248 L CA 0.557 55.446 54.840 0.082 0.000 0.868 248 L CB -0.025 42.133 42.059 0.165 0.000 1.006 248 L HN 0.573 nan 8.230 nan 0.000 0.454 249 G N -0.267 108.503 108.800 -0.051 0.000 2.130 249 G HA2 -0.268 3.696 3.960 0.007 0.000 0.216 249 G HA3 -0.268 3.696 3.960 0.007 0.000 0.216 249 G C -0.031 174.586 174.900 -0.472 0.000 0.999 249 G CA -0.263 44.709 45.100 -0.213 0.000 0.686 249 G HN 0.551 nan 8.290 nan 0.000 0.515 250 H N 0.139 119.207 119.070 -0.002 0.000 2.533 250 H HA 0.544 5.104 4.556 0.007 0.000 0.281 250 H C 1.008 176.333 175.328 -0.005 0.000 1.238 250 H CA 0.859 56.905 56.048 -0.004 0.000 1.024 250 H CB 0.536 30.296 29.762 -0.005 0.000 1.604 250 H HN 1.093 nan 8.280 nan 0.000 0.531 251 G N 0.000 108.810 108.800 0.017 0.000 5.446 251 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 251 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 251 G CA 0.000 45.104 45.100 0.007 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925