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 1plq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEAKFEEAS LFKRIIDGFK DCVQLVNFQC KEDGIIAQAV DDSRVLLVSL DATA SEQUENCE EIGVEAFQEY RCDHPVTLGM DLTSLSKILR CGNNTDTLTL IADNTPDSII DATA SEQUENCE LLFEDTKKDR IAEYSLKLMD IDADFLKIEE LQYDSTLSLP SSEFSKIVRD DATA SEQUENCE LSQLSDSINI MITKETIKFV ADGDIGSGSV IIKPFVDMEH PETSIKLEMD DATA SEQUENCE QPVDLTFGAK YLLDIIKGSS LSDRVGIRLS SEAPALFQFD LKSGFLQFFL DATA SEQUENCE APKFNDEE 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 0.000 176.209 176.300 -0.151 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.129 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 2 L N 1.906 123.031 121.223 -0.163 0.000 2.282 2 L HA 0.642 4.969 4.340 -0.020 0.000 0.288 2 L C -0.885 175.818 176.870 -0.280 0.000 1.033 2 L CA 0.509 55.216 54.840 -0.221 0.000 0.807 2 L CB 1.153 43.118 42.059 -0.157 0.000 1.209 2 L HN 0.695 nan 8.230 nan 0.000 0.423 3 E N 4.465 124.410 120.200 -0.424 0.000 2.649 3 E HA 0.630 4.968 4.350 -0.020 0.000 0.310 3 E C -1.937 174.339 176.600 -0.541 0.000 1.036 3 E CA -0.337 55.825 56.400 -0.396 0.000 0.772 3 E CB 0.954 30.456 29.700 -0.330 0.000 1.513 3 E HN 0.837 nan 8.360 nan 0.000 0.384 4 A N 4.518 127.066 122.820 -0.453 0.000 2.332 4 A HA 0.512 4.819 4.320 -0.020 0.000 0.300 4 A C -0.957 176.444 177.584 -0.304 0.000 1.153 4 A CA -0.767 50.938 52.037 -0.553 0.000 0.764 4 A CB 1.150 19.670 19.000 -0.799 0.000 1.174 4 A HN 0.381 nan 8.150 nan 0.000 0.467 5 K N 3.177 123.480 120.400 -0.163 0.000 2.293 5 K HA 0.577 4.885 4.320 -0.020 0.000 0.267 5 K C -1.615 175.055 176.600 0.118 0.000 1.010 5 K CA -0.362 55.925 56.287 -0.000 0.000 0.875 5 K CB 0.482 32.982 32.500 -0.000 0.000 1.106 5 K HN 0.502 nan 8.250 nan 0.000 0.450 6 F N 2.878 122.912 119.950 0.140 0.000 2.396 6 F HA 0.094 4.611 4.527 -0.016 0.000 0.343 6 F C 1.635 177.467 175.800 0.053 0.000 1.104 6 F CA -0.330 57.729 58.000 0.100 0.000 1.161 6 F CB 1.501 40.526 39.000 0.041 0.000 1.146 6 F HN 0.733 nan 8.300 nan 0.000 0.522 7 E N 1.419 121.758 120.200 0.232 0.000 2.058 7 E HA -0.171 4.167 4.350 -0.020 0.000 0.194 7 E C -0.158 176.529 176.600 0.145 0.000 0.997 7 E CA 1.640 58.128 56.400 0.146 0.000 0.801 7 E CB 0.111 29.875 29.700 0.106 0.000 0.746 7 E HN 0.407 nan 8.360 nan 0.000 0.450 8 E N -0.960 119.336 120.200 0.161 0.000 2.191 8 E HA 0.349 4.687 4.350 -0.020 0.000 0.263 8 E C 0.012 176.674 176.600 0.104 0.000 0.881 8 E CA 0.142 56.614 56.400 0.121 0.000 0.757 8 E CB 1.594 31.348 29.700 0.089 0.000 1.147 8 E HN 0.243 nan 8.360 nan 0.000 0.414 9 A N 2.696 125.583 122.820 0.111 0.000 2.076 9 A HA -0.213 4.095 4.320 -0.020 0.000 0.220 9 A C 2.081 179.692 177.584 0.045 0.000 1.160 9 A CA 2.040 54.129 52.037 0.085 0.000 0.653 9 A CB -0.382 18.784 19.000 0.278 0.000 0.801 9 A HN 0.594 nan 8.150 nan 0.000 0.455 10 S N -0.152 115.580 115.700 0.052 0.000 2.383 10 S HA -0.196 4.261 4.470 -0.020 0.000 0.229 10 S C 1.858 176.447 174.600 -0.017 0.000 1.030 10 S CA 1.504 59.720 58.200 0.026 0.000 1.002 10 S CB -0.612 62.608 63.200 0.034 0.000 0.829 10 S HN 0.559 nan 8.310 nan 0.000 0.467 11 L N 0.409 121.611 121.223 -0.034 0.000 2.046 11 L HA 0.117 4.445 4.340 -0.020 0.000 0.208 11 L C 2.125 178.923 176.870 -0.119 0.000 1.077 11 L CA 1.779 56.593 54.840 -0.043 0.000 0.747 11 L CB -1.248 40.829 42.059 0.030 0.000 0.896 11 L HN 0.365 nan 8.230 nan 0.000 0.432 12 F N 0.424 120.047 119.950 -0.546 0.000 2.186 12 F HA -0.150 4.366 4.527 -0.019 0.000 0.299 12 F C 2.518 178.193 175.800 -0.207 0.000 1.090 12 F CA 1.859 59.520 58.000 -0.566 0.000 1.307 12 F CB -0.294 38.108 39.000 -0.997 0.000 1.019 12 F HN 0.140 nan 8.300 nan 0.000 0.489 13 K N 0.044 120.356 120.400 -0.146 0.000 2.097 13 K HA -0.156 4.151 4.320 -0.020 0.000 0.205 13 K C 2.215 178.739 176.600 -0.126 0.000 1.050 13 K CA 1.347 57.558 56.287 -0.126 0.000 0.938 13 K CB -0.018 32.474 32.500 -0.013 0.000 0.718 13 K HN 0.215 nan 8.250 nan 0.000 0.442 14 R N 0.157 120.602 120.500 -0.091 0.000 2.090 14 R HA 0.018 4.345 4.340 -0.020 0.000 0.228 14 R C 2.330 178.597 176.300 -0.054 0.000 1.110 14 R CA 1.146 57.210 56.100 -0.061 0.000 0.973 14 R CB -0.233 30.045 30.300 -0.037 0.000 0.869 14 R HN 0.198 nan 8.270 nan 0.000 0.440 15 I N 0.772 121.299 120.570 -0.072 0.000 2.142 15 I HA -0.281 3.876 4.170 -0.020 0.000 0.240 15 I C 1.949 178.094 176.117 0.046 0.000 1.078 15 I CA 1.119 62.420 61.300 0.001 0.000 1.343 15 I CB -0.195 37.817 38.000 0.021 0.000 1.046 15 I HN 0.105 nan 8.210 nan 0.000 0.405 16 I N 0.388 120.855 120.570 -0.172 0.000 2.361 16 I HA -0.271 3.887 4.170 -0.020 0.000 0.251 16 I C 2.051 178.196 176.117 0.046 0.000 1.133 16 I CA 1.488 62.728 61.300 -0.100 0.000 1.413 16 I CB -1.392 36.393 38.000 -0.359 0.000 1.073 16 I HN 0.273 nan 8.210 nan 0.000 0.424 17 D N 0.990 121.386 120.400 -0.007 0.000 2.221 17 D HA -0.124 4.503 4.640 -0.020 0.000 0.204 17 D C 2.231 178.565 176.300 0.057 0.000 0.982 17 D CA 1.391 55.396 54.000 0.009 0.000 0.857 17 D CB -0.163 40.621 40.800 -0.028 0.000 0.934 17 D HN 0.396 nan 8.370 nan 0.000 0.475 18 G N -0.871 107.989 108.800 0.101 0.000 2.421 18 G HA2 -0.187 3.761 3.960 -0.020 0.000 0.217 18 G HA3 -0.187 3.761 3.960 -0.020 0.000 0.217 18 G C 1.335 176.339 174.900 0.174 0.000 1.143 18 G CA 0.006 45.197 45.100 0.153 0.000 0.784 18 G HN 0.205 nan 8.290 nan 0.000 0.541 19 F N 0.489 120.483 119.950 0.074 0.000 2.473 19 F HA 0.302 4.817 4.527 -0.020 0.000 0.294 19 F C 1.522 177.363 175.800 0.069 0.000 1.103 19 F CA 0.028 58.069 58.000 0.069 0.000 1.442 19 F CB 0.134 39.138 39.000 0.006 0.000 1.097 19 F HN -0.125 nan 8.300 nan 0.000 0.547 20 K N 1.345 121.882 120.400 0.229 0.000 2.550 20 K HA -0.152 4.155 4.320 -0.020 0.000 0.280 20 K C 0.479 177.134 176.600 0.092 0.000 0.987 20 K CA 0.944 57.306 56.287 0.124 0.000 1.048 20 K CB 0.164 32.702 32.500 0.065 0.000 0.879 20 K HN 0.231 nan 8.250 nan 0.000 0.491 21 D N 0.414 120.857 120.400 0.071 0.000 3.821 21 D HA -0.295 4.333 4.640 -0.020 0.000 0.204 21 D C 1.372 177.711 176.300 0.065 0.000 1.303 21 D CA 2.246 56.274 54.000 0.047 0.000 2.340 21 D CB -1.479 39.328 40.800 0.012 0.000 1.233 21 D HN 0.788 nan 8.370 nan 0.000 0.420 22 C N 1.292 120.645 119.300 0.089 0.000 2.437 22 C HA 0.383 4.831 4.460 -0.020 0.000 0.283 22 C C 1.258 176.338 174.990 0.151 0.000 1.424 22 C CA 0.403 59.492 59.018 0.119 0.000 1.782 22 C CB -1.340 26.488 27.740 0.147 0.000 1.833 22 C HN 0.413 nan 8.230 nan 0.000 0.532 23 V N -1.943 118.066 119.914 0.158 0.000 3.007 23 V HA 0.487 4.595 4.120 -0.020 0.000 0.311 23 V C 0.158 176.331 176.094 0.132 0.000 1.120 23 V CA -0.272 62.124 62.300 0.160 0.000 0.980 23 V CB 1.775 33.726 31.823 0.213 0.000 1.033 23 V HN 0.305 nan 8.190 nan 0.000 0.429 24 Q N 2.018 121.880 119.800 0.104 0.000 2.387 24 Q HA 0.431 4.759 4.340 -0.020 0.000 0.212 24 Q C -0.268 175.774 176.000 0.070 0.000 0.925 24 Q CA 0.250 56.100 55.803 0.078 0.000 0.901 24 Q CB 0.513 29.289 28.738 0.062 0.000 1.020 24 Q HN 0.795 nan 8.270 nan 0.000 0.545 25 L N 1.730 122.994 121.223 0.067 0.000 2.346 25 L HA 0.609 4.937 4.340 -0.020 0.000 0.276 25 L C -0.945 175.947 176.870 0.037 0.000 1.006 25 L CA -0.980 53.889 54.840 0.048 0.000 0.817 25 L CB 2.186 44.265 42.059 0.034 0.000 1.272 25 L HN -0.077 nan 8.230 nan 0.000 0.421 26 V N 2.688 122.605 119.914 0.005 0.000 2.656 26 V HA 0.519 4.626 4.120 -0.020 0.000 0.307 26 V C -1.079 174.978 176.094 -0.063 0.000 1.051 26 V CA -0.384 61.859 62.300 -0.095 0.000 0.893 26 V CB 2.233 33.855 31.823 -0.334 0.000 0.999 26 V HN 0.790 nan 8.190 nan 0.000 0.426 27 N N 4.884 123.522 118.700 -0.105 0.000 2.476 27 N HA 0.521 5.248 4.740 -0.020 0.000 0.257 27 N C -1.275 174.286 175.510 0.084 0.000 0.970 27 N CA -0.156 52.895 53.050 0.002 0.000 0.938 27 N CB 0.845 39.233 38.487 -0.164 0.000 1.144 27 N HN 0.524 nan 8.380 nan 0.000 0.500 28 F N 0.929 121.000 119.950 0.202 0.000 2.399 28 F HA 0.462 4.974 4.527 -0.024 0.000 0.328 28 F C 0.658 176.602 175.800 0.240 0.000 1.084 28 F CA -0.420 57.707 58.000 0.211 0.000 1.053 28 F CB 1.481 40.563 39.000 0.137 0.000 1.209 28 F HN 0.252 nan 8.300 nan 0.000 0.502 29 Q N 2.487 122.505 119.800 0.363 0.000 2.296 29 Q HA 0.449 4.777 4.340 -0.020 0.000 0.254 29 Q C -1.544 174.547 176.000 0.153 0.000 0.936 29 Q CA -0.734 55.194 55.803 0.209 0.000 0.834 29 Q CB 1.548 30.323 28.738 0.061 0.000 1.340 29 Q HN 0.916 nan 8.270 nan 0.000 0.428 30 C N 2.573 121.959 119.300 0.143 0.000 2.365 30 C HA 0.966 5.413 4.460 -0.020 0.000 0.349 30 C C -0.490 174.564 174.990 0.106 0.000 1.191 30 C CA -0.380 58.722 59.018 0.140 0.000 2.114 30 C CB 0.533 28.333 27.740 0.101 0.000 2.367 30 C HN 0.999 nan 8.230 nan 0.000 0.530 31 K N 0.853 121.339 120.400 0.143 0.000 2.499 31 K HA 0.446 4.754 4.320 -0.020 0.000 0.284 31 K C 0.005 176.699 176.600 0.157 0.000 1.039 31 K CA -0.543 55.802 56.287 0.096 0.000 0.873 31 K CB 0.670 33.189 32.500 0.032 0.000 1.545 31 K HN 0.377 nan 8.250 nan 0.000 0.402 32 E N 0.988 121.243 120.200 0.093 0.000 2.160 32 E HA -0.205 4.133 4.350 -0.020 0.000 0.195 32 E C 0.628 177.280 176.600 0.086 0.000 0.991 32 E CA 2.127 58.590 56.400 0.105 0.000 0.810 32 E CB -0.213 29.515 29.700 0.047 0.000 0.742 32 E HN 0.656 nan 8.360 nan 0.000 0.466 33 D N -1.264 119.150 120.400 0.024 0.000 2.368 33 D HA 0.236 4.864 4.640 -0.020 0.000 0.218 33 D C 0.826 177.057 176.300 -0.115 0.000 1.112 33 D CA 0.405 54.384 54.000 -0.034 0.000 0.834 33 D CB 0.304 41.091 40.800 -0.022 0.000 0.953 33 D HN 0.123 nan 8.370 nan 0.000 0.505 34 G N -0.351 108.348 108.800 -0.168 0.000 2.293 34 G HA2 0.098 4.046 3.960 -0.020 0.000 0.282 34 G HA3 0.098 4.046 3.960 -0.020 0.000 0.282 34 G C -1.660 173.202 174.900 -0.062 0.000 1.299 34 G CA -0.713 44.213 45.100 -0.289 0.000 1.018 34 G HN 0.156 nan 8.290 nan 0.000 0.478 35 I N 0.953 121.539 120.570 0.027 0.000 2.509 35 I HA 0.623 4.781 4.170 -0.020 0.000 0.293 35 I C 0.043 176.234 176.117 0.122 0.000 1.020 35 I CA -0.980 60.413 61.300 0.154 0.000 1.088 35 I CB 1.745 39.931 38.000 0.311 0.000 1.267 35 I HN 0.737 nan 8.210 nan 0.000 0.430 36 I N 3.376 124.002 120.570 0.093 0.000 2.957 36 I HA 1.013 5.171 4.170 -0.020 0.000 0.310 36 I C -0.644 175.509 176.117 0.061 0.000 1.063 36 I CA -0.539 60.775 61.300 0.024 0.000 1.033 36 I CB 2.226 40.158 38.000 -0.113 0.000 1.230 36 I HN 0.540 nan 8.210 nan 0.000 0.447 37 A N 2.928 125.771 122.820 0.037 0.000 2.547 37 A HA 0.789 5.097 4.320 -0.020 0.000 0.297 37 A C -1.314 176.369 177.584 0.165 0.000 1.056 37 A CA -0.534 51.442 52.037 -0.101 0.000 0.688 37 A CB 1.708 20.257 19.000 -0.751 0.000 1.282 37 A HN 0.774 nan 8.150 nan 0.000 0.400 38 Q N -0.180 119.757 119.800 0.229 0.000 2.359 38 Q HA 0.728 5.056 4.340 -0.020 0.000 0.274 38 Q C -0.973 175.136 176.000 0.182 0.000 1.074 38 Q CA -0.765 55.199 55.803 0.268 0.000 0.810 38 Q CB 2.763 31.692 28.738 0.317 0.000 1.342 38 Q HN 1.326 nan 8.270 nan 0.000 0.427 39 A N 1.615 124.582 122.820 0.244 0.000 2.488 39 A HA 0.727 5.034 4.320 -0.020 0.000 0.298 39 A C -1.402 176.267 177.584 0.141 0.000 1.044 39 A CA -0.447 51.710 52.037 0.199 0.000 0.693 39 A CB 1.598 20.827 19.000 0.382 0.000 1.272 39 A HN 0.384 nan 8.150 nan 0.000 0.402 40 V N 3.133 123.104 119.914 0.096 0.000 2.604 40 V HA 0.422 4.529 4.120 -0.020 0.000 0.305 40 V C -0.455 175.693 176.094 0.090 0.000 1.043 40 V CA -0.683 61.666 62.300 0.082 0.000 0.888 40 V CB 1.901 33.751 31.823 0.045 0.000 0.995 40 V HN 1.084 nan 8.190 nan 0.000 0.429 41 D N 2.434 122.896 120.400 0.104 0.000 2.371 41 D HA 0.050 4.678 4.640 -0.020 0.000 0.242 41 D C 0.613 176.964 176.300 0.086 0.000 1.218 41 D CA -0.411 53.657 54.000 0.114 0.000 0.945 41 D CB 0.694 41.591 40.800 0.162 0.000 1.137 41 D HN 0.425 nan 8.370 nan 0.000 0.464 42 D N -0.394 120.058 120.400 0.088 0.000 2.144 42 D HA -0.157 4.470 4.640 -0.020 0.000 0.199 42 D C 1.810 178.148 176.300 0.064 0.000 0.984 42 D CA 1.930 55.971 54.000 0.069 0.000 0.834 42 D CB -0.447 40.393 40.800 0.067 0.000 0.955 42 D HN 0.539 nan 8.370 nan 0.000 0.465 43 S N -0.090 115.656 115.700 0.076 0.000 2.561 43 S HA -0.004 4.453 4.470 -0.020 0.000 0.225 43 S C 0.804 175.422 174.600 0.031 0.000 0.977 43 S CA -0.171 58.065 58.200 0.060 0.000 0.926 43 S CB -0.032 63.214 63.200 0.078 0.000 0.769 43 S HN 0.132 nan 8.310 nan 0.000 0.533 44 R N -0.296 120.222 120.500 0.030 0.000 3.423 44 R HA -0.110 4.217 4.340 -0.020 0.000 0.271 44 R C 0.639 176.928 176.300 -0.017 0.000 1.093 44 R CA 0.825 56.935 56.100 0.017 0.000 0.730 44 R CB -2.687 27.627 30.300 0.023 0.000 1.190 44 R HN 0.659 nan 8.270 nan 0.000 0.437 45 V N -3.483 116.389 119.914 -0.069 0.000 3.645 45 V HA 0.318 4.425 4.120 -0.020 0.000 0.275 45 V C 0.549 176.589 176.094 -0.090 0.000 1.356 45 V CA 0.235 62.445 62.300 -0.149 0.000 1.051 45 V CB 0.574 32.173 31.823 -0.372 0.000 0.828 45 V HN 0.140 nan 8.190 nan 0.000 0.441 46 L N 1.570 122.784 121.223 -0.014 0.000 2.410 46 L HA 0.837 5.164 4.340 -0.020 0.000 0.270 46 L C -1.205 175.749 176.870 0.140 0.000 0.983 46 L CA -0.904 53.997 54.840 0.101 0.000 0.822 46 L CB 1.977 44.126 42.059 0.151 0.000 1.285 46 L HN 0.231 nan 8.230 nan 0.000 0.409 47 L N 5.766 127.108 121.223 0.199 0.000 2.362 47 L HA 0.775 5.102 4.340 -0.020 0.000 0.275 47 L C -1.404 175.562 176.870 0.160 0.000 0.998 47 L CA -0.353 54.590 54.840 0.173 0.000 0.820 47 L CB 2.076 44.233 42.059 0.162 0.000 1.270 47 L HN 0.392 nan 8.230 nan 0.000 0.415 48 V N 3.808 123.725 119.914 0.006 0.000 2.384 48 V HA 0.638 4.745 4.120 -0.020 0.000 0.287 48 V C -0.084 175.911 176.094 -0.164 0.000 1.020 48 V CA -0.369 61.717 62.300 -0.357 0.000 0.850 48 V CB 1.266 32.602 31.823 -0.812 0.000 0.987 48 V HN 0.823 nan 8.190 nan 0.000 0.436 49 S N 5.149 120.786 115.700 -0.106 0.000 2.605 49 S HA 0.764 5.221 4.470 -0.020 0.000 0.308 49 S C -1.117 173.564 174.600 0.135 0.000 1.113 49 S CA -0.476 57.808 58.200 0.141 0.000 1.049 49 S CB 1.211 64.608 63.200 0.328 0.000 1.001 49 S HN 0.643 nan 8.310 nan 0.000 0.480 50 L N 3.869 125.202 121.223 0.184 0.000 2.334 50 L HA 0.787 5.114 4.340 -0.020 0.000 0.273 50 L C -0.678 176.177 176.870 -0.025 0.000 1.013 50 L CA -0.017 54.898 54.840 0.125 0.000 0.816 50 L CB 1.696 43.921 42.059 0.275 0.000 1.278 50 L HN 0.691 nan 8.230 nan 0.000 0.431 51 E N 4.934 124.960 120.200 -0.291 0.000 2.274 51 E HA 0.397 4.734 4.350 -0.020 0.000 0.269 51 E C -1.863 174.533 176.600 -0.340 0.000 0.891 51 E CA -0.363 55.778 56.400 -0.432 0.000 0.784 51 E CB 1.585 30.696 29.700 -0.982 0.000 1.225 51 E HN 0.674 nan 8.360 nan 0.000 0.412 52 I N 3.155 123.652 120.570 -0.121 0.000 2.439 52 I HA 0.374 4.532 4.170 -0.020 0.000 0.285 52 I C 0.749 176.820 176.117 -0.077 0.000 1.021 52 I CA -0.872 60.378 61.300 -0.083 0.000 1.091 52 I CB 1.903 39.938 38.000 0.058 0.000 1.242 52 I HN 0.469 nan 8.210 nan 0.000 0.439 53 G N 3.824 112.544 108.800 -0.132 0.000 2.599 53 G HA2 0.341 4.289 3.960 -0.020 0.000 0.264 53 G HA3 0.341 4.289 3.960 -0.020 0.000 0.264 53 G C 0.989 175.830 174.900 -0.097 0.000 1.200 53 G CA -0.485 44.548 45.100 -0.112 0.000 0.896 53 G HN 0.404 nan 8.290 nan 0.000 0.536 54 V N 0.366 120.195 119.914 -0.141 0.000 2.380 54 V HA -0.132 3.976 4.120 -0.020 0.000 0.251 54 V C 2.679 178.791 176.094 0.030 0.000 1.063 54 V CA 1.952 64.168 62.300 -0.141 0.000 1.055 54 V CB -0.328 31.412 31.823 -0.139 0.000 0.657 54 V HN 0.627 nan 8.190 nan 0.000 0.455 55 E N -0.047 120.136 120.200 -0.029 0.000 2.409 55 E HA -0.057 4.280 4.350 -0.020 0.000 0.198 55 E C 2.177 178.725 176.600 -0.086 0.000 1.024 55 E CA 1.043 57.426 56.400 -0.028 0.000 0.861 55 E CB -0.258 29.426 29.700 -0.026 0.000 0.788 55 E HN 0.608 nan 8.360 nan 0.000 0.521 56 A N 0.018 122.705 122.820 -0.221 0.000 2.168 56 A HA 0.017 4.324 4.320 -0.020 0.000 0.215 56 A C 0.631 177.890 177.584 -0.543 0.000 1.152 56 A CA 0.296 52.102 52.037 -0.384 0.000 0.716 56 A CB -0.174 18.513 19.000 -0.522 0.000 0.794 56 A HN 0.016 nan 8.150 nan 0.000 0.465 57 F N -1.131 118.718 119.950 -0.168 0.000 2.450 57 F HA 0.390 4.909 4.527 -0.013 0.000 0.328 57 F C 1.556 177.306 175.800 -0.084 0.000 1.068 57 F CA -0.287 57.595 58.000 -0.197 0.000 1.007 57 F CB 1.291 40.151 39.000 -0.233 0.000 1.251 57 F HN 0.224 nan 8.300 nan 0.000 0.492 58 Q N 0.227 120.112 119.800 0.143 0.000 2.302 58 Q HA 0.081 4.409 4.340 -0.020 0.000 0.202 58 Q C -0.147 175.904 176.000 0.086 0.000 0.936 58 Q CA 0.940 56.797 55.803 0.090 0.000 0.886 58 Q CB 0.594 29.378 28.738 0.076 0.000 0.986 58 Q HN 0.550 nan 8.270 nan 0.000 0.487 59 E N -0.373 119.889 120.200 0.102 0.000 2.347 59 E HA 0.204 4.541 4.350 -0.020 0.000 0.285 59 E C -2.208 174.406 176.600 0.023 0.000 0.925 59 E CA -0.766 55.662 56.400 0.048 0.000 0.779 59 E CB 1.641 31.339 29.700 -0.002 0.000 1.233 59 E HN 0.241 nan 8.360 nan 0.000 0.414 60 Y N 3.872 124.079 120.300 -0.156 0.000 2.401 60 Y HA 0.507 5.042 4.550 -0.024 0.000 0.330 60 Y C -1.400 174.384 175.900 -0.194 0.000 1.071 60 Y CA -0.641 57.282 58.100 -0.294 0.000 1.049 60 Y CB 1.220 39.464 38.460 -0.360 0.000 1.239 60 Y HN 0.496 nan 8.280 nan 0.000 0.437 61 R N 5.449 125.541 120.500 -0.681 0.000 2.538 61 R HA 0.701 5.029 4.340 -0.020 0.000 0.292 61 R C -2.201 173.759 176.300 -0.567 0.000 1.008 61 R CA -0.399 55.444 56.100 -0.428 0.000 0.896 61 R CB 1.354 31.494 30.300 -0.267 0.000 1.187 61 R HN 0.827 nan 8.270 nan 0.000 0.440 62 C N 4.712 123.818 119.300 -0.323 0.000 2.620 62 C HA 0.418 4.866 4.460 -0.020 0.000 0.356 62 C C -0.443 174.506 174.990 -0.069 0.000 1.082 62 C CA -0.525 58.361 59.018 -0.221 0.000 1.293 62 C CB 0.754 28.397 27.740 -0.163 0.000 1.836 62 C HN 0.866 nan 8.230 nan 0.000 0.453 63 D N 2.087 122.465 120.400 -0.037 0.000 2.431 63 D HA 0.189 4.816 4.640 -0.020 0.000 0.213 63 D C -0.229 176.128 176.300 0.095 0.000 1.130 63 D CA 0.522 54.530 54.000 0.014 0.000 0.834 63 D CB 0.156 40.958 40.800 0.003 0.000 0.985 63 D HN 0.841 nan 8.370 nan 0.000 0.504 64 H N -0.337 118.702 119.070 -0.052 0.000 3.343 64 H HA 0.203 4.753 4.556 -0.010 0.000 0.330 64 H C -2.912 172.397 175.328 -0.032 0.000 1.405 64 H CA -1.044 54.983 56.048 -0.034 0.000 1.622 64 H CB 1.164 30.905 29.762 -0.036 0.000 2.184 64 H HN -0.256 nan 8.280 nan 0.000 0.433 65 P HA -0.026 nan 4.420 nan 0.000 0.264 65 P C -0.880 176.513 177.300 0.156 0.000 1.179 65 P CA 0.038 63.178 63.100 0.066 0.000 0.763 65 P CB 0.797 32.495 31.700 -0.004 0.000 0.806 66 V N 2.848 122.833 119.914 0.119 0.000 2.686 66 V HA 0.374 4.482 4.120 -0.020 0.000 0.306 66 V C -0.059 176.112 176.094 0.129 0.000 1.065 66 V CA -0.440 61.933 62.300 0.123 0.000 0.894 66 V CB 2.310 34.176 31.823 0.072 0.000 1.004 66 V HN 0.412 nan 8.190 nan 0.000 0.424 67 T N 6.717 121.358 114.554 0.146 0.000 2.794 67 T HA 0.788 5.126 4.350 -0.020 0.000 0.280 67 T C -0.585 174.216 174.700 0.168 0.000 0.987 67 T CA -0.385 61.832 62.100 0.195 0.000 0.993 67 T CB 0.842 69.836 68.868 0.210 0.000 0.939 67 T HN 0.646 nan 8.240 nan 0.000 0.449 68 L N 0.419 121.767 121.223 0.208 0.000 2.482 68 L HA 0.933 5.261 4.340 -0.020 0.000 0.263 68 L C -0.245 176.750 176.870 0.207 0.000 0.957 68 L CA -1.234 53.707 54.840 0.169 0.000 0.836 68 L CB 1.839 43.972 42.059 0.125 0.000 1.324 68 L HN 0.727 nan 8.230 nan 0.000 0.406 69 G N 3.727 112.611 108.800 0.140 0.000 2.420 69 G HA2 0.828 4.776 3.960 -0.020 0.000 0.331 69 G HA3 0.828 4.776 3.960 -0.020 0.000 0.331 69 G C -0.654 174.318 174.900 0.119 0.000 1.168 69 G CA -0.706 44.469 45.100 0.125 0.000 0.936 69 G HN 0.861 nan 8.290 nan 0.000 0.479 70 M N 0.343 120.020 119.600 0.127 0.000 2.682 70 M HA 0.482 4.950 4.480 -0.020 0.000 0.272 70 M C -2.049 174.301 176.300 0.084 0.000 1.232 70 M CA -0.909 54.454 55.300 0.105 0.000 0.849 70 M CB 2.115 34.788 32.600 0.121 0.000 1.695 70 M HN 0.411 nan 8.290 nan 0.000 0.481 71 D N 1.627 122.066 120.400 0.066 0.000 2.343 71 D HA 0.187 4.815 4.640 -0.020 0.000 0.255 71 D C 0.888 177.222 176.300 0.056 0.000 1.187 71 D CA -0.407 53.625 54.000 0.054 0.000 0.875 71 D CB 0.986 41.813 40.800 0.045 0.000 1.136 71 D HN 0.615 nan 8.370 nan 0.000 0.469 72 L N 3.652 124.907 121.223 0.054 0.000 2.046 72 L HA -0.147 4.180 4.340 -0.020 0.000 0.208 72 L C 1.881 178.774 176.870 0.039 0.000 1.077 72 L CA 1.770 56.639 54.840 0.048 0.000 0.747 72 L CB -1.227 40.873 42.059 0.070 0.000 0.896 72 L HN 0.581 nan 8.230 nan 0.000 0.432 73 T N -0.547 114.030 114.554 0.038 0.000 2.720 73 T HA -0.154 4.184 4.350 -0.020 0.000 0.268 73 T C 2.062 176.772 174.700 0.016 0.000 1.037 73 T CA 1.674 63.789 62.100 0.026 0.000 1.144 73 T CB -0.173 68.710 68.868 0.025 0.000 0.864 73 T HN 0.351 nan 8.240 nan 0.000 0.444 74 S N 1.336 117.050 115.700 0.022 0.000 2.368 74 S HA -0.050 4.408 4.470 -0.020 0.000 0.225 74 S C 1.929 176.532 174.600 0.005 0.000 1.030 74 S CA 0.728 58.938 58.200 0.017 0.000 0.999 74 S CB -0.508 62.710 63.200 0.030 0.000 0.844 74 S HN 0.249 nan 8.310 nan 0.000 0.459 75 L N 2.403 123.636 121.223 0.018 0.000 2.017 75 L HA -0.095 4.233 4.340 -0.020 0.000 0.208 75 L C 2.296 179.159 176.870 -0.012 0.000 1.073 75 L CA 2.079 56.929 54.840 0.016 0.000 0.745 75 L CB -1.091 40.994 42.059 0.044 0.000 0.894 75 L HN 0.335 nan 8.230 nan 0.000 0.432 76 S N -1.111 114.580 115.700 -0.016 0.000 2.383 76 S HA -0.206 4.251 4.470 -0.020 0.000 0.227 76 S C 1.979 176.553 174.600 -0.043 0.000 1.026 76 S CA 1.101 59.283 58.200 -0.030 0.000 0.981 76 S CB -0.546 62.644 63.200 -0.018 0.000 0.818 76 S HN 0.424 nan 8.310 nan 0.000 0.472 77 K N 0.849 121.225 120.400 -0.040 0.000 2.113 77 K HA 0.018 4.325 4.320 -0.020 0.000 0.208 77 K C 1.719 178.254 176.600 -0.108 0.000 1.047 77 K CA 1.458 57.713 56.287 -0.053 0.000 0.928 77 K CB -0.293 32.187 32.500 -0.034 0.000 0.716 77 K HN 0.414 nan 8.250 nan 0.000 0.446 78 I N 0.140 120.617 120.570 -0.155 0.000 3.603 78 I HA -0.110 4.048 4.170 -0.020 0.000 0.297 78 I C 0.792 176.751 176.117 -0.263 0.000 1.269 78 I CA 0.054 61.139 61.300 -0.357 0.000 1.361 78 I CB 0.384 38.107 38.000 -0.461 0.000 1.063 78 I HN 0.022 nan 8.210 nan 0.000 0.448 79 L N 1.099 122.271 121.223 -0.085 0.000 2.682 79 L HA 0.114 4.442 4.340 -0.020 0.000 0.240 79 L C 1.309 178.173 176.870 -0.011 0.000 1.178 79 L CA 1.046 55.905 54.840 0.031 0.000 0.970 79 L CB -0.906 41.171 42.059 0.030 0.000 1.179 79 L HN 0.090 nan 8.230 nan 0.000 0.435 80 R N -2.425 118.016 120.500 -0.098 0.000 2.613 80 R HA 0.189 4.516 4.340 -0.020 0.000 0.361 80 R C 0.930 177.131 176.300 -0.164 0.000 1.072 80 R CA -0.015 56.031 56.100 -0.091 0.000 1.089 80 R CB -0.009 30.248 30.300 -0.071 0.000 1.343 80 R HN 0.295 nan 8.270 nan 0.000 0.571 81 C N -1.068 118.023 119.300 -0.348 0.000 3.038 81 C HA 0.205 4.653 4.460 -0.020 0.000 0.279 81 C C 2.159 176.785 174.990 -0.608 0.000 1.276 81 C CA -0.355 58.346 59.018 -0.528 0.000 1.697 81 C CB -0.137 27.164 27.740 -0.731 0.000 2.032 81 C HN 0.626 nan 8.230 nan 0.000 0.636 82 G N 1.339 109.968 108.800 -0.285 0.000 2.625 82 G HA2 -0.117 3.831 3.960 -0.020 0.000 0.214 82 G HA3 -0.117 3.831 3.960 -0.020 0.000 0.214 82 G C 0.913 175.889 174.900 0.127 0.000 1.132 82 G CA 0.507 45.728 45.100 0.202 0.000 0.782 82 G HN 0.727 nan 8.290 nan 0.000 0.538 83 N N 0.217 118.929 118.700 0.020 0.000 2.758 83 N HA -0.306 4.422 4.740 -0.020 0.000 0.245 83 N C 0.884 176.426 175.510 0.053 0.000 1.059 83 N CA 1.129 54.197 53.050 0.029 0.000 0.900 83 N CB -0.643 37.868 38.487 0.039 0.000 1.145 83 N HN 0.472 nan 8.380 nan 0.000 0.590 84 N N -2.321 116.426 118.700 0.078 0.000 2.282 84 N HA -0.241 4.486 4.740 -0.020 0.000 0.222 84 N C 1.244 176.804 175.510 0.084 0.000 0.937 84 N CA 2.786 55.881 53.050 0.074 0.000 2.775 84 N CB -1.664 36.849 38.487 0.044 0.000 0.817 84 N HN 0.705 nan 8.380 nan 0.000 0.463 85 T N -2.365 112.236 114.554 0.079 0.000 3.081 85 T HA 0.136 4.473 4.350 -0.020 0.000 0.250 85 T C 0.416 175.175 174.700 0.099 0.000 1.100 85 T CA 0.183 62.329 62.100 0.077 0.000 1.038 85 T CB 0.240 69.142 68.868 0.057 0.000 0.962 85 T HN 0.050 nan 8.240 nan 0.000 0.516 86 D N 2.120 122.599 120.400 0.132 0.000 2.362 86 D HA 0.243 4.871 4.640 -0.020 0.000 0.238 86 D C 0.004 176.406 176.300 0.170 0.000 1.212 86 D CA 0.467 54.569 54.000 0.171 0.000 0.902 86 D CB 1.038 42.003 40.800 0.275 0.000 1.180 86 D HN 0.093 nan 8.370 nan 0.000 0.445 87 T N 0.878 115.523 114.554 0.152 0.000 2.882 87 T HA 0.454 4.792 4.350 -0.020 0.000 0.287 87 T C -0.730 174.018 174.700 0.080 0.000 0.992 87 T CA -0.512 61.659 62.100 0.118 0.000 1.076 87 T CB 0.404 69.327 68.868 0.091 0.000 0.961 87 T HN 0.120 nan 8.240 nan 0.000 0.490 88 L N 4.296 125.542 121.223 0.039 0.000 2.356 88 L HA 0.651 4.978 4.340 -0.020 0.000 0.277 88 L C -0.570 176.270 176.870 -0.050 0.000 0.996 88 L CA -0.035 54.705 54.840 -0.167 0.000 0.822 88 L CB 2.044 43.924 42.059 -0.297 0.000 1.256 88 L HN 0.581 nan 8.230 nan 0.000 0.413 89 T N 6.107 120.573 114.554 -0.147 0.000 2.812 89 T HA 0.552 4.890 4.350 -0.020 0.000 0.282 89 T C -0.388 174.210 174.700 -0.170 0.000 0.990 89 T CA -0.371 61.663 62.100 -0.110 0.000 0.960 89 T CB 0.967 69.782 68.868 -0.089 0.000 0.948 89 T HN 0.434 nan 8.240 nan 0.000 0.438 90 L N 4.498 125.607 121.223 -0.190 0.000 2.275 90 L HA 0.626 4.954 4.340 -0.020 0.000 0.288 90 L C -0.415 176.335 176.870 -0.200 0.000 1.046 90 L CA -0.691 54.014 54.840 -0.226 0.000 0.805 90 L CB 0.821 42.704 42.059 -0.293 0.000 1.193 90 L HN 0.507 nan 8.230 nan 0.000 0.426 91 I N 2.843 123.319 120.570 -0.156 0.000 2.569 91 I HA 0.758 4.916 4.170 -0.020 0.000 0.290 91 I C -0.490 175.561 176.117 -0.110 0.000 1.088 91 I CA -0.444 60.773 61.300 -0.137 0.000 1.047 91 I CB 2.210 40.147 38.000 -0.105 0.000 1.237 91 I HN 0.697 nan 8.210 nan 0.000 0.421 92 A N 3.849 126.602 122.820 -0.112 0.000 2.594 92 A HA 0.620 4.927 4.320 -0.020 0.000 0.296 92 A C -1.412 176.118 177.584 -0.089 0.000 1.061 92 A CA -0.788 51.200 52.037 -0.083 0.000 0.689 92 A CB 1.463 20.424 19.000 -0.067 0.000 1.280 92 A HN 0.759 nan 8.150 nan 0.000 0.406 93 D N 0.565 120.919 120.400 -0.076 0.000 2.433 93 D HA 0.189 4.816 4.640 -0.020 0.000 0.255 93 D C 0.462 176.701 176.300 -0.102 0.000 1.226 93 D CA -0.410 53.533 54.000 -0.096 0.000 1.015 93 D CB 0.415 41.166 40.800 -0.082 0.000 1.091 93 D HN 0.239 nan 8.370 nan 0.000 0.527 94 N N -1.568 117.034 118.700 -0.163 0.000 2.459 94 N HA -0.024 4.704 4.740 -0.020 0.000 0.181 94 N C -0.081 175.390 175.510 -0.065 0.000 1.046 94 N CA 1.011 53.939 53.050 -0.203 0.000 0.904 94 N CB -0.177 37.969 38.487 -0.569 0.000 0.964 94 N HN 0.668 nan 8.380 nan 0.000 0.444 95 T N -1.012 113.514 114.554 -0.048 0.000 3.428 95 T HA 0.270 4.608 4.350 -0.020 0.000 0.301 95 T C -2.936 171.759 174.700 -0.008 0.000 1.323 95 T CA -1.471 60.624 62.100 -0.007 0.000 1.647 95 T CB 1.954 70.817 68.868 -0.008 0.000 0.871 95 T HN -0.064 nan 8.240 nan 0.000 0.627 96 P HA 0.481 nan 4.420 nan 0.000 0.278 96 P C -0.545 176.761 177.300 0.011 0.000 1.238 96 P CA -0.181 62.918 63.100 -0.002 0.000 0.794 96 P CB 1.460 33.157 31.700 -0.004 0.000 0.955 97 D N -0.297 120.107 120.400 0.008 0.000 2.417 97 D HA 0.126 4.754 4.640 -0.020 0.000 0.207 97 D C 0.181 176.493 176.300 0.019 0.000 1.075 97 D CA 0.593 54.602 54.000 0.015 0.000 0.851 97 D CB 0.607 41.414 40.800 0.011 0.000 0.976 97 D HN 0.270 nan 8.370 nan 0.000 0.505 98 S N -0.284 115.424 115.700 0.013 0.000 2.638 98 S HA 0.553 5.011 4.470 -0.020 0.000 0.274 98 S C -0.986 173.618 174.600 0.006 0.000 1.157 98 S CA -0.707 57.503 58.200 0.017 0.000 0.826 98 S CB 2.578 65.790 63.200 0.020 0.000 1.139 98 S HN 0.069 nan 8.310 nan 0.000 0.474 99 I N 1.570 122.145 120.570 0.009 0.000 2.498 99 I HA 0.555 4.713 4.170 -0.020 0.000 0.290 99 I C -1.642 174.478 176.117 0.004 0.000 1.032 99 I CA -1.033 60.257 61.300 -0.016 0.000 1.073 99 I CB 0.773 38.747 38.000 -0.044 0.000 1.251 99 I HN 0.597 nan 8.210 nan 0.000 0.426 100 I N 7.850 128.411 120.570 -0.015 0.000 2.331 100 I HA 0.265 4.423 4.170 -0.020 0.000 0.292 100 I C -1.009 175.106 176.117 -0.004 0.000 0.998 100 I CA -0.652 60.655 61.300 0.012 0.000 1.267 100 I CB 1.441 39.434 38.000 -0.011 0.000 1.386 100 I HN 0.399 nan 8.210 nan 0.000 0.476 101 L N 7.634 128.907 121.223 0.082 0.000 2.287 101 L HA 0.441 4.768 4.340 -0.020 0.000 0.287 101 L C -0.685 176.245 176.870 0.100 0.000 1.022 101 L CA -0.321 54.534 54.840 0.024 0.000 0.814 101 L CB 1.545 43.670 42.059 0.110 0.000 1.217 101 L HN 0.394 nan 8.230 nan 0.000 0.420 102 L N 4.547 125.725 121.223 -0.076 0.000 2.345 102 L HA 0.615 4.943 4.340 -0.020 0.000 0.274 102 L C -1.361 175.500 176.870 -0.016 0.000 0.999 102 L CA 0.070 54.926 54.840 0.028 0.000 0.849 102 L CB 0.507 42.562 42.059 -0.006 0.000 1.220 102 L HN 0.228 nan 8.230 nan 0.000 0.422 103 F N 3.093 123.100 119.950 0.095 0.000 2.420 103 F HA 0.625 5.142 4.527 -0.017 0.000 0.342 103 F C 0.336 176.170 175.800 0.056 0.000 1.113 103 F CA -0.404 57.651 58.000 0.090 0.000 1.059 103 F CB 1.448 40.523 39.000 0.124 0.000 1.128 103 F HN 0.437 nan 8.300 nan 0.000 0.475 104 E N 1.330 121.663 120.200 0.222 0.000 2.314 104 E HA 0.286 4.623 4.350 -0.020 0.000 0.272 104 E C -1.505 175.164 176.600 0.115 0.000 0.884 104 E CA -1.168 55.311 56.400 0.133 0.000 0.753 104 E CB 2.050 31.798 29.700 0.081 0.000 1.213 104 E HN 0.531 nan 8.360 nan 0.000 0.432 105 D N 0.639 121.090 120.400 0.085 0.000 2.348 105 D HA 0.113 4.740 4.640 -0.020 0.000 0.249 105 D C 0.740 177.072 176.300 0.054 0.000 1.110 105 D CA -0.470 53.571 54.000 0.069 0.000 0.967 105 D CB 0.626 41.457 40.800 0.052 0.000 1.139 105 D HN 0.278 nan 8.370 nan 0.000 0.466 106 T N -0.658 113.925 114.554 0.048 0.000 2.624 106 T HA -0.248 4.089 4.350 -0.020 0.000 0.268 106 T C 1.008 175.726 174.700 0.031 0.000 1.041 106 T CA 1.494 63.617 62.100 0.039 0.000 1.159 106 T CB -0.343 68.545 68.868 0.034 0.000 0.863 106 T HN 0.483 nan 8.240 nan 0.000 0.434 107 K N 1.044 121.460 120.400 0.027 0.000 2.180 107 K HA 0.084 4.392 4.320 -0.020 0.000 0.251 107 K C 1.276 177.889 176.600 0.022 0.000 1.014 107 K CA -0.324 55.975 56.287 0.021 0.000 0.913 107 K CB 0.429 32.940 32.500 0.018 0.000 1.008 107 K HN -0.034 nan 8.250 nan 0.000 0.490 108 K N 1.388 121.798 120.400 0.016 0.000 2.280 108 K HA -0.159 4.149 4.320 -0.020 0.000 0.202 108 K C 0.866 177.475 176.600 0.015 0.000 1.047 108 K CA 1.079 57.374 56.287 0.015 0.000 0.942 108 K CB -0.187 32.318 32.500 0.009 0.000 0.739 108 K HN 0.619 nan 8.250 nan 0.000 0.457 109 D N 0.937 121.346 120.400 0.014 0.000 2.855 109 D HA -0.251 4.376 4.640 -0.020 0.000 0.242 109 D C 1.007 177.314 176.300 0.012 0.000 1.105 109 D CA 1.591 55.598 54.000 0.012 0.000 0.977 109 D CB -0.158 40.651 40.800 0.014 0.000 1.241 109 D HN 0.143 nan 8.370 nan 0.000 0.500 110 R N 0.324 120.835 120.500 0.018 0.000 2.387 110 R HA 0.561 4.889 4.340 -0.020 0.000 0.314 110 R C -1.012 175.306 176.300 0.030 0.000 0.958 110 R CA -0.357 55.753 56.100 0.016 0.000 0.846 110 R CB 0.662 30.970 30.300 0.014 0.000 1.147 110 R HN 0.112 nan 8.270 nan 0.000 0.447 111 I N 3.902 124.484 120.570 0.020 0.000 2.448 111 I HA 0.330 4.487 4.170 -0.020 0.000 0.281 111 I C -0.433 175.691 176.117 0.013 0.000 1.027 111 I CA -0.711 60.609 61.300 0.035 0.000 1.111 111 I CB 1.942 39.955 38.000 0.021 0.000 1.236 111 I HN 0.651 nan 8.210 nan 0.000 0.452 112 A N 5.973 128.825 122.820 0.053 0.000 2.260 112 A HA 0.583 4.891 4.320 -0.020 0.000 0.308 112 A C -0.378 177.221 177.584 0.026 0.000 1.254 112 A CA -0.332 51.686 52.037 -0.031 0.000 0.874 112 A CB 0.720 19.706 19.000 -0.023 0.000 1.153 112 A HN 0.758 nan 8.150 nan 0.000 0.527 113 E N 2.341 122.425 120.200 -0.193 0.000 2.234 113 E HA 0.594 4.932 4.350 -0.020 0.000 0.266 113 E C -1.871 174.513 176.600 -0.361 0.000 0.877 113 E CA -0.420 55.912 56.400 -0.113 0.000 0.758 113 E CB 1.164 30.834 29.700 -0.050 0.000 1.170 113 E HN 0.634 nan 8.360 nan 0.000 0.415 114 Y N 1.206 121.580 120.300 0.124 0.000 2.485 114 Y HA 0.400 4.937 4.550 -0.022 0.000 0.345 114 Y C 0.018 175.952 175.900 0.056 0.000 0.998 114 Y CA -0.871 57.286 58.100 0.094 0.000 1.059 114 Y CB 2.480 41.023 38.460 0.138 0.000 1.234 114 Y HN 0.354 nan 8.280 nan 0.000 0.461 115 S N 3.324 119.138 115.700 0.190 0.000 2.653 115 S HA 0.399 4.856 4.470 -0.020 0.000 0.272 115 S C -1.530 173.137 174.600 0.112 0.000 1.221 115 S CA -0.546 57.719 58.200 0.110 0.000 1.149 115 S CB -0.119 63.115 63.200 0.057 0.000 1.029 115 S HN 0.561 nan 8.310 nan 0.000 0.481 116 L N 4.952 126.237 121.223 0.103 0.000 2.290 116 L HA 0.555 4.883 4.340 -0.020 0.000 0.284 116 L C 0.193 177.097 176.870 0.055 0.000 1.078 116 L CA -0.048 54.840 54.840 0.080 0.000 0.815 116 L CB 0.576 42.677 42.059 0.069 0.000 1.162 116 L HN 0.404 nan 8.230 nan 0.000 0.435 117 K N 5.022 125.453 120.400 0.051 0.000 2.350 117 K HA 0.277 4.584 4.320 -0.020 0.000 0.279 117 K C -0.767 175.859 176.600 0.043 0.000 1.027 117 K CA 0.029 56.341 56.287 0.042 0.000 0.969 117 K CB 0.321 32.844 32.500 0.039 0.000 0.954 117 K HN 0.665 nan 8.250 nan 0.000 0.474 118 L N 3.892 125.140 121.223 0.041 0.000 2.387 118 L HA 0.447 4.775 4.340 -0.020 0.000 0.266 118 L C 0.598 177.495 176.870 0.044 0.000 1.059 118 L CA -0.800 54.069 54.840 0.048 0.000 0.801 118 L CB 1.011 43.099 42.059 0.048 0.000 1.223 118 L HN 0.364 nan 8.230 nan 0.000 0.456 119 M N 0.733 120.362 119.600 0.049 0.000 2.578 119 M HA 0.291 4.758 4.480 -0.020 0.000 0.321 119 M C -1.078 175.245 176.300 0.038 0.000 1.182 119 M CA -0.671 54.653 55.300 0.040 0.000 0.965 119 M CB 1.790 34.414 32.600 0.040 0.000 1.694 119 M HN 0.402 nan 8.290 nan 0.000 0.461 120 D N 2.642 123.060 120.400 0.029 0.000 2.313 120 D HA 0.444 5.072 4.640 -0.020 0.000 0.239 120 D C -1.306 175.003 176.300 0.015 0.000 1.142 120 D CA -0.184 53.831 54.000 0.025 0.000 0.847 120 D CB 0.630 41.443 40.800 0.022 0.000 1.082 120 D HN 0.273 nan 8.370 nan 0.000 0.480 121 I N 2.969 123.544 120.570 0.008 0.000 2.465 121 I HA 0.205 4.363 4.170 -0.020 0.000 0.291 121 I C -0.343 175.754 176.117 -0.033 0.000 1.014 121 I CA -0.955 60.335 61.300 -0.017 0.000 1.093 121 I CB 1.537 39.516 38.000 -0.035 0.000 1.267 121 I HN 0.319 nan 8.210 nan 0.000 0.431 122 D N 4.983 125.361 120.400 -0.036 0.000 2.412 122 D HA 0.185 4.813 4.640 -0.020 0.000 0.257 122 D C 0.584 176.834 176.300 -0.084 0.000 1.217 122 D CA 0.223 54.200 54.000 -0.038 0.000 0.897 122 D CB 0.825 41.607 40.800 -0.029 0.000 1.132 122 D HN 0.595 nan 8.370 nan 0.000 0.493 123 A N 3.080 125.861 122.820 -0.065 0.000 2.522 123 A HA 0.200 4.508 4.320 -0.020 0.000 0.256 123 A C 0.348 177.871 177.584 -0.103 0.000 1.086 123 A CA 0.174 52.145 52.037 -0.109 0.000 0.763 123 A CB 0.180 19.209 19.000 0.049 0.000 1.024 123 A HN 0.445 nan 8.150 nan 0.000 0.502 124 D N 2.467 122.722 120.400 -0.242 0.000 3.250 124 D HA 0.218 4.846 4.640 -0.020 0.000 0.252 124 D C -1.277 174.929 176.300 -0.157 0.000 1.342 124 D CA -0.297 53.633 54.000 -0.116 0.000 0.807 124 D CB -0.475 40.271 40.800 -0.090 0.000 1.449 124 D HN 0.253 nan 8.370 nan 0.000 0.610 125 F N 1.043 121.000 119.950 0.012 0.000 2.495 125 F HA 0.274 4.790 4.527 -0.019 0.000 0.365 125 F C 0.833 176.628 175.800 -0.008 0.000 1.090 125 F CA -0.257 57.748 58.000 0.008 0.000 1.235 125 F CB 0.535 39.546 39.000 0.018 0.000 1.119 125 F HN 0.068 nan 8.300 nan 0.000 0.562 126 L N 4.505 125.808 121.223 0.134 0.000 2.399 126 L HA 0.335 4.663 4.340 -0.020 0.000 0.266 126 L C 0.096 176.972 176.870 0.011 0.000 1.114 126 L CA -0.427 54.433 54.840 0.034 0.000 0.804 126 L CB 0.809 42.849 42.059 -0.031 0.000 1.146 126 L HN 0.403 nan 8.230 nan 0.000 0.451 127 K N 4.176 124.556 120.400 -0.033 0.000 2.954 127 K HA 0.282 4.590 4.320 -0.020 0.000 0.171 127 K C 0.557 177.095 176.600 -0.103 0.000 1.079 127 K CA 0.013 56.270 56.287 -0.050 0.000 0.908 127 K CB 0.562 33.061 32.500 -0.002 0.000 1.142 127 K HN 0.645 nan 8.250 nan 0.000 0.613 128 I N -2.705 117.732 120.570 -0.222 0.000 3.684 128 I HA 0.166 4.323 4.170 -0.020 0.000 0.304 128 I C 0.611 176.615 176.117 -0.189 0.000 1.278 128 I CA -0.145 61.019 61.300 -0.228 0.000 1.272 128 I CB 0.080 37.908 38.000 -0.287 0.000 1.029 128 I HN 0.147 nan 8.210 nan 0.000 0.458 129 E N 3.001 123.117 120.200 -0.140 0.000 2.392 129 E HA 0.064 4.402 4.350 -0.020 0.000 0.264 129 E C -0.247 176.409 176.600 0.094 0.000 1.024 129 E CA -0.233 56.261 56.400 0.157 0.000 0.903 129 E CB 0.743 30.602 29.700 0.265 0.000 0.963 129 E HN 0.303 nan 8.360 nan 0.000 0.432 130 E N 3.079 123.334 120.200 0.092 0.000 2.283 130 E HA 0.024 4.362 4.350 -0.020 0.000 0.267 130 E C 0.629 177.188 176.600 -0.069 0.000 1.045 130 E CA -0.353 55.944 56.400 -0.170 0.000 0.884 130 E CB 1.448 30.708 29.700 -0.732 0.000 1.106 130 E HN 0.479 nan 8.360 nan 0.000 0.408 131 L N 1.173 122.336 121.223 -0.099 0.000 1.993 131 L HA -0.036 4.291 4.340 -0.020 0.000 0.206 131 L C 0.696 177.548 176.870 -0.030 0.000 1.074 131 L CA 1.918 56.737 54.840 -0.037 0.000 0.746 131 L CB -0.104 41.930 42.059 -0.040 0.000 0.896 131 L HN 0.480 nan 8.230 nan 0.000 0.435 132 Q N -1.199 118.538 119.800 -0.105 0.000 2.342 132 Q HA 0.301 4.629 4.340 -0.020 0.000 0.267 132 Q C -1.802 174.087 176.000 -0.184 0.000 1.038 132 Q CA -0.808 54.961 55.803 -0.055 0.000 0.832 132 Q CB 1.704 30.421 28.738 -0.036 0.000 1.323 132 Q HN 0.282 nan 8.270 nan 0.000 0.448 133 Y N 1.233 121.507 120.300 -0.045 0.000 2.457 133 Y HA 0.129 4.666 4.550 -0.021 0.000 0.333 133 Y C 0.794 176.665 175.900 -0.049 0.000 1.119 133 Y CA -0.535 57.536 58.100 -0.049 0.000 1.143 133 Y CB 1.401 39.815 38.460 -0.078 0.000 1.230 133 Y HN 0.734 nan 8.280 nan 0.000 0.469 134 D N 0.199 120.649 120.400 0.084 0.000 2.133 134 D HA -0.104 4.524 4.640 -0.020 0.000 0.195 134 D C -0.140 176.177 176.300 0.028 0.000 0.997 134 D CA 1.643 55.664 54.000 0.035 0.000 0.840 134 D CB 0.130 40.946 40.800 0.027 0.000 0.947 134 D HN 0.313 nan 8.370 nan 0.000 0.452 135 S N -2.030 113.690 115.700 0.034 0.000 2.556 135 S HA 0.596 5.054 4.470 -0.020 0.000 0.271 135 S C -0.716 173.849 174.600 -0.059 0.000 1.135 135 S CA -0.804 57.386 58.200 -0.018 0.000 0.858 135 S CB 2.673 65.850 63.200 -0.039 0.000 1.114 135 S HN -0.117 nan 8.310 nan 0.000 0.468 136 T N 2.598 117.096 114.554 -0.093 0.000 2.916 136 T HA 0.744 5.082 4.350 -0.020 0.000 0.298 136 T C -1.205 173.403 174.700 -0.153 0.000 1.031 136 T CA -0.619 61.386 62.100 -0.157 0.000 0.993 136 T CB 0.850 69.641 68.868 -0.130 0.000 1.045 136 T HN 0.639 nan 8.240 nan 0.000 0.454 137 L N 0.222 121.326 121.223 -0.198 0.000 2.518 137 L HA 0.996 5.323 4.340 -0.020 0.000 0.257 137 L C -0.644 176.103 176.870 -0.206 0.000 0.980 137 L CA -0.956 53.784 54.840 -0.167 0.000 0.837 137 L CB 2.301 44.284 42.059 -0.126 0.000 1.410 137 L HN 0.652 nan 8.230 nan 0.000 0.410 138 S N 1.980 117.576 115.700 -0.173 0.000 2.549 138 S HA 0.959 5.417 4.470 -0.020 0.000 0.280 138 S C -0.802 173.709 174.600 -0.148 0.000 1.109 138 S CA -0.630 57.458 58.200 -0.188 0.000 0.905 138 S CB 1.960 65.051 63.200 -0.182 0.000 1.081 138 S HN 1.338 nan 8.310 nan 0.000 0.477 139 L N -2.781 118.363 121.223 -0.131 0.000 2.838 139 L HA 0.768 5.096 4.340 -0.020 0.000 0.266 139 L C -3.428 173.411 176.870 -0.052 0.000 1.040 139 L CA -2.529 52.258 54.840 -0.088 0.000 0.906 139 L CB 0.994 43.043 42.059 -0.016 0.000 1.501 139 L HN 0.328 nan 8.230 nan 0.000 0.407 140 P HA 0.076 nan 4.420 nan 0.000 0.264 140 P C 0.489 177.837 177.300 0.079 0.000 1.183 140 P CA 0.254 63.360 63.100 0.010 0.000 0.763 140 P CB 0.989 32.694 31.700 0.008 0.000 0.807 141 S N 1.217 116.991 115.700 0.124 0.000 2.423 141 S HA -0.144 4.314 4.470 -0.020 0.000 0.231 141 S C 1.733 176.441 174.600 0.179 0.000 1.014 141 S CA 1.354 59.699 58.200 0.240 0.000 0.965 141 S CB -1.112 62.316 63.200 0.380 0.000 0.785 141 S HN 0.509 nan 8.310 nan 0.000 0.495 142 S N 1.794 117.550 115.700 0.093 0.000 2.406 142 S HA -0.082 4.376 4.470 -0.020 0.000 0.228 142 S C 1.866 176.477 174.600 0.018 0.000 1.020 142 S CA 0.868 59.090 58.200 0.038 0.000 0.965 142 S CB -0.561 62.653 63.200 0.023 0.000 0.798 142 S HN 0.694 nan 8.310 nan 0.000 0.488 143 E N 0.490 120.716 120.200 0.044 0.000 2.047 143 E HA -0.159 4.179 4.350 -0.020 0.000 0.191 143 E C 1.824 178.425 176.600 0.002 0.000 0.987 143 E CA 1.146 57.560 56.400 0.023 0.000 0.799 143 E CB -0.314 29.417 29.700 0.051 0.000 0.752 143 E HN 0.513 nan 8.360 nan 0.000 0.449 144 F N 1.458 121.353 119.950 -0.091 0.000 2.126 144 F HA -0.184 4.330 4.527 -0.020 0.000 0.299 144 F C 2.311 178.018 175.800 -0.155 0.000 1.096 144 F CA 1.746 59.660 58.000 -0.144 0.000 1.255 144 F CB -0.600 38.372 39.000 -0.047 0.000 0.997 144 F HN -0.027 nan 8.300 nan 0.000 0.479 145 S N 0.326 115.884 115.700 -0.236 0.000 2.370 145 S HA -0.219 4.239 4.470 -0.020 0.000 0.226 145 S C 1.943 176.364 174.600 -0.298 0.000 1.033 145 S CA 1.611 59.617 58.200 -0.322 0.000 1.011 145 S CB -0.325 62.779 63.200 -0.160 0.000 0.852 145 S HN 0.402 nan 8.310 nan 0.000 0.457 146 K N 0.833 121.111 120.400 -0.203 0.000 2.026 146 K HA 0.017 4.325 4.320 -0.020 0.000 0.208 146 K C 2.027 178.493 176.600 -0.223 0.000 1.048 146 K CA 1.245 57.430 56.287 -0.170 0.000 0.929 146 K CB -0.368 32.067 32.500 -0.108 0.000 0.713 146 K HN 0.301 nan 8.250 nan 0.000 0.439 147 I N 0.731 121.124 120.570 -0.295 0.000 2.163 147 I HA -0.311 3.847 4.170 -0.020 0.000 0.243 147 I C 2.207 178.094 176.117 -0.383 0.000 1.085 147 I CA 1.211 62.284 61.300 -0.377 0.000 1.347 147 I CB -0.304 37.312 38.000 -0.640 0.000 1.044 147 I HN -0.029 nan 8.210 nan 0.000 0.408 148 V N 0.600 120.209 119.914 -0.508 0.000 2.307 148 V HA -0.240 3.868 4.120 -0.020 0.000 0.245 148 V C 2.521 178.454 176.094 -0.269 0.000 1.045 148 V CA 1.747 63.789 62.300 -0.431 0.000 1.024 148 V CB -0.725 30.716 31.823 -0.637 0.000 0.651 148 V HN 0.355 nan 8.190 nan 0.000 0.449 149 R N -0.150 120.199 120.500 -0.252 0.000 2.096 149 R HA -0.154 4.174 4.340 -0.020 0.000 0.235 149 R C 1.983 178.207 176.300 -0.126 0.000 1.127 149 R CA 1.656 57.653 56.100 -0.172 0.000 0.968 149 R CB -0.418 29.789 30.300 -0.155 0.000 0.861 149 R HN 0.550 nan 8.270 nan 0.000 0.440 150 D N 0.812 121.136 120.400 -0.126 0.000 2.119 150 D HA -0.164 4.464 4.640 -0.020 0.000 0.199 150 D C 1.975 178.235 176.300 -0.066 0.000 0.987 150 D CA 1.218 55.167 54.000 -0.086 0.000 0.858 150 D CB -0.555 40.197 40.800 -0.081 0.000 1.008 150 D HN 0.072 nan 8.370 nan 0.000 0.450 151 L N 0.610 121.798 121.223 -0.059 0.000 2.137 151 L HA -0.224 4.103 4.340 -0.020 0.000 0.213 151 L C 2.532 179.387 176.870 -0.025 0.000 1.085 151 L CA 0.993 55.819 54.840 -0.023 0.000 0.760 151 L CB -0.570 41.495 42.059 0.010 0.000 0.893 151 L HN -0.031 nan 8.230 nan 0.000 0.434 152 S N -0.775 114.892 115.700 -0.055 0.000 2.387 152 S HA -0.213 4.245 4.470 -0.020 0.000 0.230 152 S C 1.978 176.553 174.600 -0.041 0.000 1.035 152 S CA 1.238 59.405 58.200 -0.054 0.000 1.014 152 S CB -0.150 62.996 63.200 -0.089 0.000 0.836 152 S HN 0.468 nan 8.310 nan 0.000 0.466 153 Q N 0.228 120.003 119.800 -0.041 0.000 2.226 153 Q HA 0.022 4.350 4.340 -0.020 0.000 0.204 153 Q C 1.991 177.980 176.000 -0.019 0.000 0.975 153 Q CA 0.850 56.634 55.803 -0.033 0.000 0.866 153 Q CB -0.304 28.414 28.738 -0.033 0.000 0.915 153 Q HN 0.541 nan 8.270 nan 0.000 0.440 154 L N -0.977 120.239 121.223 -0.012 0.000 2.307 154 L HA 0.109 4.436 4.340 -0.020 0.000 0.211 154 L C 1.128 178.002 176.870 0.005 0.000 1.099 154 L CA 0.116 54.955 54.840 -0.001 0.000 0.816 154 L CB 0.354 42.417 42.059 0.007 0.000 0.952 154 L HN -0.069 nan 8.230 nan 0.000 0.455 155 S N -2.019 113.685 115.700 0.006 0.000 2.611 155 S HA 0.216 4.674 4.470 -0.020 0.000 0.268 155 S C -0.777 173.832 174.600 0.014 0.000 1.156 155 S CA -0.657 57.551 58.200 0.015 0.000 0.817 155 S CB 1.375 64.592 63.200 0.028 0.000 1.122 155 S HN 0.021 nan 8.310 nan 0.000 0.466 156 D N 1.121 121.534 120.400 0.022 0.000 2.339 156 D HA 0.293 4.921 4.640 -0.020 0.000 0.217 156 D C -0.433 175.901 176.300 0.056 0.000 1.050 156 D CA 0.503 54.518 54.000 0.026 0.000 0.856 156 D CB 0.540 41.355 40.800 0.024 0.000 0.922 156 D HN 0.290 nan 8.370 nan 0.000 0.518 157 S N 0.142 115.880 115.700 0.062 0.000 2.557 157 S HA 0.541 4.999 4.470 -0.020 0.000 0.291 157 S C -0.197 174.462 174.600 0.099 0.000 1.116 157 S CA -0.581 57.671 58.200 0.087 0.000 0.992 157 S CB 2.202 65.441 63.200 0.064 0.000 1.028 157 S HN 0.001 nan 8.310 nan 0.000 0.484 158 I N 2.909 123.570 120.570 0.151 0.000 2.418 158 I HA 0.370 4.528 4.170 -0.020 0.000 0.287 158 I C -0.376 175.883 176.117 0.236 0.000 1.008 158 I CA -0.638 60.773 61.300 0.186 0.000 1.104 158 I CB 1.905 40.032 38.000 0.211 0.000 1.264 158 I HN 0.525 nan 8.210 nan 0.000 0.438 159 N N 6.556 125.363 118.700 0.179 0.000 2.456 159 N HA 0.574 5.302 4.740 -0.020 0.000 0.288 159 N C -1.185 174.411 175.510 0.144 0.000 1.059 159 N CA -0.398 52.734 53.050 0.137 0.000 0.946 159 N CB 1.156 39.681 38.487 0.064 0.000 1.150 159 N HN 0.451 nan 8.380 nan 0.000 0.479 160 I N 3.241 123.887 120.570 0.126 0.000 2.389 160 I HA 0.323 4.480 4.170 -0.020 0.000 0.288 160 I C -0.542 175.533 176.117 -0.071 0.000 0.999 160 I CA -0.569 60.700 61.300 -0.052 0.000 1.129 160 I CB 1.612 39.630 38.000 0.031 0.000 1.288 160 I HN 0.480 nan 8.210 nan 0.000 0.444 161 M N 7.769 127.282 119.600 -0.144 0.000 2.321 161 M HA 0.609 5.077 4.480 -0.020 0.000 0.315 161 M C -1.783 174.452 176.300 -0.108 0.000 1.052 161 M CA -0.394 54.854 55.300 -0.087 0.000 0.936 161 M CB 1.965 34.535 32.600 -0.049 0.000 1.639 161 M HN 0.464 nan 8.290 nan 0.000 0.433 162 I N 4.212 124.738 120.570 -0.073 0.000 2.466 162 I HA 0.522 4.680 4.170 -0.020 0.000 0.289 162 I C -0.343 175.751 176.117 -0.038 0.000 1.026 162 I CA -0.570 60.690 61.300 -0.066 0.000 1.078 162 I CB 2.312 40.270 38.000 -0.071 0.000 1.249 162 I HN 0.774 nan 8.210 nan 0.000 0.429 163 T N 1.455 115.991 114.554 -0.029 0.000 2.838 163 T HA 0.395 4.733 4.350 -0.020 0.000 0.292 163 T C -0.430 174.262 174.700 -0.013 0.000 1.113 163 T CA -1.080 61.010 62.100 -0.017 0.000 1.008 163 T CB 1.895 70.756 68.868 -0.011 0.000 1.259 163 T HN 0.459 nan 8.240 nan 0.000 0.520 164 K N 1.166 121.561 120.400 -0.008 0.000 2.504 164 K HA -0.054 4.254 4.320 -0.020 0.000 0.278 164 K C 0.300 176.901 176.600 0.001 0.000 1.025 164 K CA 0.767 57.051 56.287 -0.005 0.000 1.093 164 K CB -0.172 32.326 32.500 -0.002 0.000 0.873 164 K HN 0.802 nan 8.250 nan 0.000 0.483 165 E N 0.852 121.054 120.200 0.002 0.000 2.604 165 E HA -0.250 4.088 4.350 -0.020 0.000 0.255 165 E C -1.026 175.586 176.600 0.020 0.000 1.164 165 E CA 1.049 57.457 56.400 0.014 0.000 0.737 165 E CB -1.068 28.644 29.700 0.019 0.000 1.317 165 E HN 0.614 nan 8.360 nan 0.000 0.417 166 T N 0.155 114.715 114.554 0.009 0.000 3.071 166 T HA 0.614 4.952 4.350 -0.020 0.000 0.311 166 T C -0.322 174.373 174.700 -0.009 0.000 1.042 166 T CA -0.599 61.509 62.100 0.014 0.000 1.028 166 T CB 1.391 70.266 68.868 0.012 0.000 1.068 166 T HN 0.075 nan 8.240 nan 0.000 0.451 167 I N 2.622 123.193 120.570 0.002 0.000 2.436 167 I HA 0.554 4.711 4.170 -0.020 0.000 0.289 167 I C -0.206 175.883 176.117 -0.046 0.000 1.010 167 I CA -0.605 60.657 61.300 -0.063 0.000 1.098 167 I CB 1.910 39.896 38.000 -0.023 0.000 1.266 167 I HN 0.346 nan 8.210 nan 0.000 0.434 168 K N 6.394 126.697 120.400 -0.161 0.000 2.507 168 K HA 0.564 4.872 4.320 -0.020 0.000 0.252 168 K C -1.713 174.793 176.600 -0.157 0.000 0.943 168 K CA -0.484 55.773 56.287 -0.051 0.000 0.808 168 K CB 1.154 33.654 32.500 -0.000 0.000 1.142 168 K HN 0.300 nan 8.250 nan 0.000 0.426 169 F N 3.195 123.195 119.950 0.083 0.000 2.420 169 F HA 0.479 4.994 4.527 -0.021 0.000 0.342 169 F C -0.139 175.702 175.800 0.069 0.000 1.113 169 F CA -0.702 57.356 58.000 0.096 0.000 1.059 169 F CB 1.753 40.815 39.000 0.103 0.000 1.128 169 F HN 0.025 nan 8.300 nan 0.000 0.475 170 V N 2.173 122.217 119.914 0.217 0.000 2.841 170 V HA 0.882 4.990 4.120 -0.020 0.000 0.310 170 V C -0.770 175.394 176.094 0.117 0.000 1.090 170 V CA -0.949 61.433 62.300 0.137 0.000 0.930 170 V CB 1.881 33.757 31.823 0.087 0.000 1.014 170 V HN 0.926 nan 8.190 nan 0.000 0.425 171 A N 2.727 125.598 122.820 0.085 0.000 2.449 171 A HA 0.892 5.199 4.320 -0.020 0.000 0.302 171 A C -1.490 176.121 177.584 0.045 0.000 1.048 171 A CA -0.472 51.604 52.037 0.065 0.000 0.708 171 A CB 1.888 20.920 19.000 0.054 0.000 1.274 171 A HN 0.925 nan 8.150 nan 0.000 0.410 172 D N 0.585 121.008 120.400 0.038 0.000 2.891 172 D HA 0.591 5.219 4.640 -0.020 0.000 0.224 172 D C 0.047 176.361 176.300 0.024 0.000 1.321 172 D CA 0.660 54.677 54.000 0.028 0.000 0.929 172 D CB 1.369 42.186 40.800 0.028 0.000 1.551 172 D HN 0.892 nan 8.370 nan 0.000 0.574 173 G N 1.975 110.786 108.800 0.018 0.000 2.976 173 G HA2 0.198 4.145 3.960 -0.020 0.000 0.276 173 G HA3 0.198 4.145 3.960 -0.020 0.000 0.276 173 G C 0.143 175.049 174.900 0.011 0.000 1.207 173 G CA -0.374 44.735 45.100 0.015 0.000 0.803 173 G HN 0.383 nan 8.290 nan 0.000 0.572 174 D N 0.250 120.655 120.400 0.008 0.000 2.087 174 D HA -0.145 4.483 4.640 -0.020 0.000 0.192 174 D C 2.502 178.804 176.300 0.005 0.000 0.993 174 D CA 1.850 55.853 54.000 0.006 0.000 0.828 174 D CB -0.229 40.573 40.800 0.004 0.000 0.968 174 D HN 0.437 nan 8.370 nan 0.000 0.448 175 I N -2.596 117.975 120.570 0.003 0.000 3.001 175 I HA 0.192 4.350 4.170 -0.020 0.000 0.268 175 I C 1.081 177.201 176.117 0.004 0.000 1.267 175 I CA 0.860 62.162 61.300 0.002 0.000 1.472 175 I CB -0.044 37.956 38.000 -0.001 0.000 1.089 175 I HN 0.070 nan 8.210 nan 0.000 0.468 176 G N 1.059 109.863 108.800 0.006 0.000 2.347 176 G HA2 0.217 4.165 3.960 -0.020 0.000 0.224 176 G HA3 0.217 4.165 3.960 -0.020 0.000 0.224 176 G C -1.071 173.837 174.900 0.012 0.000 1.318 176 G CA -0.037 45.068 45.100 0.008 0.000 1.016 176 G HN 0.655 nan 8.290 nan 0.000 0.469 177 S N -1.258 114.451 115.700 0.014 0.000 2.595 177 S HA 0.943 5.401 4.470 -0.020 0.000 0.281 177 S C -0.162 174.451 174.600 0.022 0.000 1.117 177 S CA 0.353 58.565 58.200 0.020 0.000 0.873 177 S CB 1.905 65.119 63.200 0.022 0.000 1.108 177 S HN 2.414 nan 8.310 nan 0.000 0.477 178 G N -0.006 108.812 108.800 0.030 0.000 2.690 178 G HA2 0.751 4.698 3.960 -0.020 0.000 0.291 178 G HA3 0.751 4.698 3.960 -0.020 0.000 0.291 178 G C -1.060 173.872 174.900 0.053 0.000 1.403 178 G CA -0.352 44.767 45.100 0.033 0.000 0.864 178 G HN 1.750 nan 8.290 nan 0.000 0.480 179 S N -1.350 114.385 115.700 0.059 0.000 2.537 179 S HA 0.711 5.169 4.470 -0.020 0.000 0.271 179 S C -1.542 173.116 174.600 0.097 0.000 1.148 179 S CA -0.674 57.581 58.200 0.091 0.000 0.868 179 S CB 1.911 65.159 63.200 0.079 0.000 1.115 179 S HN 1.132 nan 8.310 nan 0.000 0.461 180 V N 3.180 123.189 119.914 0.157 0.000 2.483 180 V HA 0.540 4.648 4.120 -0.020 0.000 0.297 180 V C -0.713 175.525 176.094 0.240 0.000 1.027 180 V CA -0.542 61.851 62.300 0.154 0.000 0.855 180 V CB 1.326 33.208 31.823 0.097 0.000 0.995 180 V HN 0.919 nan 8.190 nan 0.000 0.424 181 I N 6.435 127.104 120.570 0.165 0.000 2.378 181 I HA 0.594 4.752 4.170 -0.020 0.000 0.291 181 I C -0.337 175.872 176.117 0.154 0.000 0.992 181 I CA -0.567 60.828 61.300 0.157 0.000 1.154 181 I CB 1.709 39.766 38.000 0.095 0.000 1.315 181 I HN 0.622 nan 8.210 nan 0.000 0.448 182 I N 3.061 123.744 120.570 0.189 0.000 2.740 182 I HA 0.623 4.780 4.170 -0.020 0.000 0.303 182 I C -1.085 175.124 176.117 0.155 0.000 1.044 182 I CA -0.841 60.570 61.300 0.184 0.000 1.064 182 I CB 2.335 40.479 38.000 0.241 0.000 1.249 182 I HN 0.429 nan 8.210 nan 0.000 0.433 183 K N 3.790 124.292 120.400 0.170 0.000 2.316 183 K HA 0.554 4.862 4.320 -0.020 0.000 0.251 183 K C -2.731 174.007 176.600 0.231 0.000 0.934 183 K CA -1.702 54.677 56.287 0.154 0.000 0.802 183 K CB 2.371 34.938 32.500 0.112 0.000 1.171 183 K HN 0.384 nan 8.250 nan 0.000 0.426 184 P HA 0.062 nan 4.420 nan 0.000 0.268 184 P C -1.030 176.407 177.300 0.229 0.000 1.205 184 P CA 0.122 63.285 63.100 0.105 0.000 0.771 184 P CB 0.140 31.865 31.700 0.041 0.000 0.858 185 F N 0.020 119.970 119.950 0.000 0.000 2.690 185 F HA 0.485 5.000 4.527 -0.020 0.000 0.311 185 F C -1.994 173.804 175.800 -0.004 0.000 1.111 185 F CA -1.308 56.692 58.000 0.000 0.000 1.003 185 F CB 0.557 39.559 39.000 0.004 0.000 1.283 185 F HN -0.041 nan 8.300 nan 0.000 0.442 186 V N 3.063 123.047 119.914 0.118 0.000 2.350 186 V HA 0.271 4.378 4.120 -0.020 0.000 0.276 186 V C -0.666 175.521 176.094 0.154 0.000 1.028 186 V CA -0.373 61.941 62.300 0.023 0.000 0.860 186 V CB 1.125 32.965 31.823 0.028 0.000 0.990 186 V HN 0.836 nan 8.190 nan 0.000 0.453 187 D N 5.667 126.135 120.400 0.113 0.000 2.412 187 D HA 0.202 4.830 4.640 -0.020 0.000 0.224 187 D C 0.668 177.030 176.300 0.105 0.000 1.093 187 D CA -0.592 53.520 54.000 0.187 0.000 0.850 187 D CB 1.617 42.582 40.800 0.275 0.000 1.046 187 D HN 0.287 nan 8.370 nan 0.000 0.507 188 M N 2.761 122.419 119.600 0.095 0.000 2.419 188 M HA -0.030 4.438 4.480 -0.020 0.000 0.264 188 M C 1.391 177.747 176.300 0.093 0.000 1.082 188 M CA 0.851 56.197 55.300 0.077 0.000 1.119 188 M CB -0.810 31.824 32.600 0.058 0.000 1.398 188 M HN 0.393 nan 8.290 nan 0.000 0.453 189 E N -0.516 119.747 120.200 0.104 0.000 2.463 189 E HA -0.063 4.274 4.350 -0.020 0.000 0.201 189 E C 0.101 176.805 176.600 0.173 0.000 1.045 189 E CA 0.627 57.091 56.400 0.106 0.000 0.872 189 E CB -0.204 29.553 29.700 0.096 0.000 0.797 189 E HN 0.537 nan 8.360 nan 0.000 0.538 190 H N -2.600 116.494 119.070 0.040 0.000 5.750 190 H HA -0.004 4.540 4.556 -0.021 0.000 0.829 190 H C -2.661 172.682 175.328 0.025 0.000 1.986 190 H CA -0.879 55.188 56.048 0.030 0.000 1.485 190 H CB 0.627 30.409 29.762 0.032 0.000 4.284 190 H HN -0.098 nan 8.280 nan 0.000 0.612 191 P HA -0.075 nan 4.420 nan 0.000 0.239 191 P C 0.994 178.170 177.300 -0.207 0.000 1.184 191 P CA 0.576 63.636 63.100 -0.066 0.000 0.760 191 P CB 0.230 31.926 31.700 -0.007 0.000 0.884 192 E N -1.641 118.281 120.200 -0.464 0.000 2.502 192 E HA -0.004 4.334 4.350 -0.020 0.000 0.194 192 E C 1.311 177.708 176.600 -0.337 0.000 1.062 192 E CA 0.811 56.953 56.400 -0.429 0.000 0.867 192 E CB -0.484 28.892 29.700 -0.539 0.000 0.888 192 E HN 0.109 nan 8.360 nan 0.000 0.510 193 T N -0.356 114.014 114.554 -0.306 0.000 3.044 193 T HA 0.113 4.450 4.350 -0.020 0.000 0.260 193 T C 0.590 175.128 174.700 -0.271 0.000 1.019 193 T CA -0.086 61.916 62.100 -0.163 0.000 0.921 193 T CB 0.272 69.123 68.868 -0.029 0.000 1.053 193 T HN -0.037 nan 8.240 nan 0.000 0.533 194 S N 1.103 116.570 115.700 -0.389 0.000 2.587 194 S HA 0.411 4.869 4.470 -0.020 0.000 0.260 194 S C -0.069 174.130 174.600 -0.669 0.000 1.353 194 S CA -0.149 57.619 58.200 -0.721 0.000 0.995 194 S CB 0.491 63.446 63.200 -0.408 0.000 0.912 194 S HN 0.352 nan 8.310 nan 0.000 0.568 195 I N 1.695 121.797 120.570 -0.780 0.000 2.476 195 I HA 0.252 4.410 4.170 -0.020 0.000 0.281 195 I C -0.355 175.617 176.117 -0.242 0.000 1.040 195 I CA -0.402 60.667 61.300 -0.384 0.000 1.094 195 I CB 1.156 39.014 38.000 -0.237 0.000 1.219 195 I HN 0.453 nan 8.210 nan 0.000 0.450 196 K N 6.038 126.332 120.400 -0.177 0.000 2.098 196 K HA 0.767 5.074 4.320 -0.020 0.000 0.258 196 K C -1.111 175.433 176.600 -0.094 0.000 0.973 196 K CA -0.939 55.273 56.287 -0.125 0.000 0.898 196 K CB 2.460 34.886 32.500 -0.122 0.000 1.057 196 K HN 0.264 nan 8.250 nan 0.000 0.447 197 L N 1.121 122.302 121.223 -0.071 0.000 2.543 197 L HA 0.228 4.555 4.340 -0.020 0.000 0.265 197 L C -1.760 175.079 176.870 -0.052 0.000 0.945 197 L CA -0.265 54.538 54.840 -0.061 0.000 0.869 197 L CB 1.980 44.016 42.059 -0.039 0.000 1.294 197 L HN 0.659 nan 8.230 nan 0.000 0.405 198 E N 5.872 126.038 120.200 -0.057 0.000 2.220 198 E HA 0.340 4.678 4.350 -0.020 0.000 0.256 198 E C -1.199 175.378 176.600 -0.038 0.000 0.881 198 E CA -0.672 55.702 56.400 -0.043 0.000 0.766 198 E CB 2.199 31.872 29.700 -0.045 0.000 1.187 198 E HN 0.774 nan 8.360 nan 0.000 0.419 199 M N 3.746 123.329 119.600 -0.028 0.000 2.114 199 M HA 0.235 4.702 4.480 -0.020 0.000 0.332 199 M C -0.842 175.449 176.300 -0.015 0.000 1.014 199 M CA -0.384 54.902 55.300 -0.023 0.000 0.956 199 M CB 0.992 33.579 32.600 -0.022 0.000 1.551 199 M HN 0.224 nan 8.290 nan 0.000 0.427 200 D N 2.764 123.157 120.400 -0.011 0.000 2.355 200 D HA 0.082 4.709 4.640 -0.020 0.000 0.206 200 D C -0.092 176.203 176.300 -0.009 0.000 1.010 200 D CA 0.739 54.734 54.000 -0.009 0.000 0.875 200 D CB 0.555 41.350 40.800 -0.007 0.000 0.966 200 D HN 0.633 nan 8.370 nan 0.000 0.512 201 Q N -0.060 119.736 119.800 -0.008 0.000 2.403 201 Q HA 0.276 4.604 4.340 -0.020 0.000 0.267 201 Q C -2.970 173.025 176.000 -0.009 0.000 0.991 201 Q CA -1.739 54.059 55.803 -0.008 0.000 0.906 201 Q CB 2.701 31.434 28.738 -0.007 0.000 1.422 201 Q HN -0.210 nan 8.270 nan 0.000 0.400 202 P HA 0.070 nan 4.420 nan 0.000 0.268 202 P C -1.172 176.122 177.300 -0.011 0.000 1.205 202 P CA -0.012 63.081 63.100 -0.013 0.000 0.771 202 P CB 0.700 32.393 31.700 -0.011 0.000 0.858 203 V N 0.516 120.421 119.914 -0.014 0.000 3.001 203 V HA 0.725 4.833 4.120 -0.020 0.000 0.314 203 V C -0.629 175.457 176.094 -0.014 0.000 1.099 203 V CA -0.601 61.695 62.300 -0.007 0.000 0.989 203 V CB 2.486 34.311 31.823 0.005 0.000 1.040 203 V HN 0.398 nan 8.190 nan 0.000 0.434 204 D N 1.791 122.185 120.400 -0.010 0.000 2.318 204 D HA 0.502 5.130 4.640 -0.020 0.000 0.233 204 D C -1.401 174.880 176.300 -0.032 0.000 1.348 204 D CA -0.045 53.944 54.000 -0.017 0.000 0.983 204 D CB 0.930 41.719 40.800 -0.017 0.000 1.416 204 D HN 0.588 nan 8.370 nan 0.000 0.558 205 L N 1.352 122.553 121.223 -0.037 0.000 2.354 205 L HA 0.661 4.989 4.340 -0.020 0.000 0.264 205 L C 0.184 176.894 176.870 -0.266 0.000 1.008 205 L CA -0.794 53.941 54.840 -0.176 0.000 0.819 205 L CB 2.505 44.445 42.059 -0.198 0.000 1.339 205 L HN 0.121 nan 8.230 nan 0.000 0.420 206 T N 1.030 115.317 114.554 -0.445 0.000 2.829 206 T HA 0.708 5.045 4.350 -0.020 0.000 0.280 206 T C -0.937 173.394 174.700 -0.614 0.000 0.999 206 T CA -0.302 61.608 62.100 -0.317 0.000 0.983 206 T CB 1.007 69.797 68.868 -0.131 0.000 0.968 206 T HN 0.127 nan 8.240 nan 0.000 0.446 207 F N 0.365 120.373 119.950 0.097 0.000 2.577 207 F HA 0.621 5.136 4.527 -0.020 0.000 0.318 207 F C 0.913 176.785 175.800 0.120 0.000 1.065 207 F CA -1.171 56.895 58.000 0.109 0.000 0.929 207 F CB 1.477 40.572 39.000 0.158 0.000 1.237 207 F HN 0.661 nan 8.300 nan 0.000 0.468 208 G N 0.488 109.501 108.800 0.354 0.000 2.358 208 G HA2 0.412 4.359 3.960 -0.020 0.000 0.273 208 G HA3 0.412 4.359 3.960 -0.020 0.000 0.273 208 G C 0.696 175.751 174.900 0.259 0.000 1.215 208 G CA 0.051 45.346 45.100 0.323 0.000 0.910 208 G HN 0.980 nan 8.290 nan 0.000 0.467 209 A N 3.094 125.986 122.820 0.119 0.000 1.986 209 A HA -0.139 4.168 4.320 -0.020 0.000 0.220 209 A C 2.219 179.758 177.584 -0.073 0.000 1.171 209 A CA 2.027 54.079 52.037 0.025 0.000 0.640 209 A CB -0.262 18.739 19.000 0.001 0.000 0.811 209 A HN 0.746 nan 8.150 nan 0.000 0.451 210 K N -1.559 118.750 120.400 -0.152 0.000 2.097 210 K HA -0.201 4.107 4.320 -0.020 0.000 0.206 210 K C 1.633 177.985 176.600 -0.414 0.000 1.049 210 K CA 1.846 57.937 56.287 -0.327 0.000 0.933 210 K CB -0.412 31.805 32.500 -0.472 0.000 0.717 210 K HN 0.503 nan 8.250 nan 0.000 0.442 211 Y N 1.089 121.364 120.300 -0.041 0.000 2.286 211 Y HA 0.004 4.542 4.550 -0.021 0.000 0.293 211 Y C 2.110 177.904 175.900 -0.177 0.000 1.124 211 Y CA 0.687 58.748 58.100 -0.066 0.000 1.178 211 Y CB -0.185 38.276 38.460 0.003 0.000 1.010 211 Y HN -0.070 nan 8.280 nan 0.000 0.536 212 L N -0.633 120.549 121.223 -0.069 0.000 2.083 212 L HA -0.220 4.108 4.340 -0.020 0.000 0.209 212 L C 2.156 178.844 176.870 -0.303 0.000 1.083 212 L CA 1.114 55.800 54.840 -0.255 0.000 0.752 212 L CB -0.601 41.344 42.059 -0.190 0.000 0.899 212 L HN 0.294 nan 8.230 nan 0.000 0.433 213 L N -0.499 120.581 121.223 -0.238 0.000 2.046 213 L HA -0.242 4.086 4.340 -0.020 0.000 0.208 213 L C 2.268 178.991 176.870 -0.244 0.000 1.077 213 L CA 1.135 55.830 54.840 -0.242 0.000 0.747 213 L CB -0.564 41.378 42.059 -0.195 0.000 0.896 213 L HN 0.298 nan 8.230 nan 0.000 0.432 214 D N 0.229 120.496 120.400 -0.222 0.000 2.097 214 D HA -0.166 4.462 4.640 -0.020 0.000 0.195 214 D C 2.266 178.338 176.300 -0.380 0.000 0.989 214 D CA 1.332 55.209 54.000 -0.206 0.000 0.827 214 D CB -0.123 40.618 40.800 -0.099 0.000 0.966 214 D HN 0.331 nan 8.370 nan 0.000 0.456 215 I N 1.783 122.035 120.570 -0.531 0.000 2.286 215 I HA -0.211 3.946 4.170 -0.020 0.000 0.248 215 I C 2.502 178.256 176.117 -0.604 0.000 1.115 215 I CA 0.673 61.405 61.300 -0.947 0.000 1.392 215 I CB -0.462 37.064 38.000 -0.791 0.000 1.065 215 I HN 0.056 nan 8.210 nan 0.000 0.418 216 I N -0.805 119.552 120.570 -0.355 0.000 2.657 216 I HA -0.243 3.915 4.170 -0.020 0.000 0.261 216 I C 2.135 178.082 176.117 -0.283 0.000 1.212 216 I CA 1.378 62.552 61.300 -0.211 0.000 1.453 216 I CB -0.631 37.192 38.000 -0.295 0.000 1.092 216 I HN 0.141 nan 8.210 nan 0.000 0.452 217 K N 1.848 122.040 120.400 -0.346 0.000 2.160 217 K HA -0.115 4.193 4.320 -0.020 0.000 0.206 217 K C 2.147 178.495 176.600 -0.419 0.000 1.047 217 K CA 1.464 57.575 56.287 -0.295 0.000 0.930 217 K CB -0.558 31.818 32.500 -0.208 0.000 0.720 217 K HN 0.630 nan 8.250 nan 0.000 0.450 218 G N 0.526 108.836 108.800 -0.817 0.000 2.527 218 G HA2 -0.236 3.712 3.960 -0.020 0.000 0.219 218 G HA3 -0.236 3.712 3.960 -0.020 0.000 0.219 218 G C 1.284 175.566 174.900 -1.030 0.000 1.117 218 G CA 0.774 45.034 45.100 -1.400 0.000 0.759 218 G HN 0.196 nan 8.290 nan 0.000 0.556 219 S N 1.216 116.601 115.700 -0.524 0.000 2.402 219 S HA -0.205 4.252 4.470 -0.020 0.000 0.233 219 S C 2.596 177.152 174.600 -0.075 0.000 1.030 219 S CA 1.590 59.731 58.200 -0.097 0.000 1.003 219 S CB -0.348 62.834 63.200 -0.029 0.000 0.813 219 S HN 0.694 nan 8.310 nan 0.000 0.477 220 S N 0.846 116.469 115.700 -0.128 0.000 2.595 220 S HA 0.143 4.601 4.470 -0.020 0.000 0.235 220 S C 1.345 175.920 174.600 -0.041 0.000 0.974 220 S CA 0.470 58.628 58.200 -0.070 0.000 0.942 220 S CB -0.387 62.767 63.200 -0.077 0.000 0.766 220 S HN 0.469 nan 8.310 nan 0.000 0.536 221 L N 0.006 121.201 121.223 -0.047 0.000 2.642 221 L HA 0.401 4.728 4.340 -0.020 0.000 0.233 221 L C 0.892 177.815 176.870 0.088 0.000 1.077 221 L CA 0.056 54.908 54.840 0.021 0.000 0.879 221 L CB 0.588 42.664 42.059 0.027 0.000 1.151 221 L HN 0.341 nan 8.230 nan 0.000 0.495 222 S N -1.527 114.251 115.700 0.130 0.000 2.556 222 S HA 0.250 4.708 4.470 -0.020 0.000 0.271 222 S C -0.274 174.419 174.600 0.155 0.000 1.135 222 S CA -0.643 57.658 58.200 0.169 0.000 0.858 222 S CB 1.552 64.907 63.200 0.258 0.000 1.114 222 S HN 0.021 nan 8.310 nan 0.000 0.468 223 D N 1.699 122.161 120.400 0.104 0.000 2.183 223 D HA 0.093 4.721 4.640 -0.020 0.000 0.203 223 D C 0.553 176.894 176.300 0.069 0.000 0.969 223 D CA 1.172 55.216 54.000 0.073 0.000 0.842 223 D CB 0.165 40.990 40.800 0.042 0.000 0.957 223 D HN 0.435 nan 8.370 nan 0.000 0.484 224 R N -0.374 120.162 120.500 0.060 0.000 2.832 224 R HA 0.618 4.946 4.340 -0.020 0.000 0.271 224 R C -0.939 175.352 176.300 -0.016 0.000 0.996 224 R CA -0.752 55.351 56.100 0.006 0.000 0.977 224 R CB 3.034 33.301 30.300 -0.055 0.000 1.168 224 R HN -0.180 nan 8.270 nan 0.000 0.482 225 V N 0.502 120.330 119.914 -0.144 0.000 2.656 225 V HA 0.745 4.853 4.120 -0.020 0.000 0.307 225 V C -0.654 175.189 176.094 -0.419 0.000 1.051 225 V CA -0.398 61.646 62.300 -0.427 0.000 0.893 225 V CB 1.975 33.496 31.823 -0.504 0.000 0.999 225 V HN 0.869 nan 8.190 nan 0.000 0.426 226 G N 5.943 114.446 108.800 -0.495 0.000 2.379 226 G HA2 0.703 4.650 3.960 -0.020 0.000 0.327 226 G HA3 0.703 4.650 3.960 -0.020 0.000 0.327 226 G C -1.093 173.477 174.900 -0.550 0.000 1.145 226 G CA -0.568 44.272 45.100 -0.432 0.000 0.905 226 G HN 0.743 nan 8.290 nan 0.000 0.466 227 I N 1.802 122.048 120.570 -0.540 0.000 2.418 227 I HA 0.417 4.575 4.170 -0.020 0.000 0.287 227 I C -0.210 175.528 176.117 -0.631 0.000 1.008 227 I CA -0.709 60.162 61.300 -0.716 0.000 1.104 227 I CB 2.085 39.715 38.000 -0.616 0.000 1.264 227 I HN 0.271 nan 8.210 nan 0.000 0.438 228 R N 7.166 127.194 120.500 -0.788 0.000 2.393 228 R HA 0.740 5.068 4.340 -0.020 0.000 0.315 228 R C -1.324 174.646 176.300 -0.550 0.000 0.952 228 R CA -0.803 54.852 56.100 -0.742 0.000 0.842 228 R CB 2.132 31.696 30.300 -1.228 0.000 1.163 228 R HN 0.502 nan 8.270 nan 0.000 0.450 229 L N 1.275 122.398 121.223 -0.168 0.000 2.354 229 L HA 0.653 4.981 4.340 -0.020 0.000 0.269 229 L C -0.015 176.989 176.870 0.223 0.000 1.005 229 L CA -0.808 54.062 54.840 0.050 0.000 0.819 229 L CB 2.123 44.188 42.059 0.011 0.000 1.311 229 L HN 0.667 nan 8.230 nan 0.000 0.423 230 S N -0.671 115.161 115.700 0.219 0.000 2.550 230 S HA 0.354 4.812 4.470 -0.020 0.000 0.270 230 S C 0.225 174.870 174.600 0.076 0.000 1.145 230 S CA -0.035 58.237 58.200 0.120 0.000 0.852 230 S CB 1.874 65.095 63.200 0.033 0.000 1.119 230 S HN 0.657 nan 8.310 nan 0.000 0.465 231 S N 1.098 116.817 115.700 0.032 0.000 2.593 231 S HA 0.243 4.701 4.470 -0.020 0.000 0.217 231 S C 0.677 175.289 174.600 0.019 0.000 0.966 231 S CA -0.101 58.113 58.200 0.022 0.000 0.914 231 S CB -0.168 63.038 63.200 0.010 0.000 0.776 231 S HN 0.689 nan 8.310 nan 0.000 0.523 232 E N 0.892 121.095 120.200 0.005 0.000 2.489 232 E HA 0.511 4.849 4.350 -0.020 0.000 0.204 232 E C 0.468 177.071 176.600 0.006 0.000 1.006 232 E CA 0.292 56.689 56.400 -0.005 0.000 0.936 232 E CB 1.230 30.905 29.700 -0.042 0.000 1.002 232 E HN 0.628 nan 8.360 nan 0.000 0.488 233 A N 1.043 123.882 122.820 0.032 0.000 2.557 233 A HA 0.596 4.904 4.320 -0.020 0.000 0.292 233 A C -2.809 174.866 177.584 0.152 0.000 1.139 233 A CA -1.230 50.847 52.037 0.067 0.000 0.665 233 A CB 0.685 19.698 19.000 0.022 0.000 1.285 233 A HN -0.191 nan 8.150 nan 0.000 0.433 234 P HA 0.394 nan 4.420 nan 0.000 0.269 234 P C -0.237 177.271 177.300 0.346 0.000 1.209 234 P CA 0.411 63.673 63.100 0.269 0.000 0.776 234 P CB 0.652 32.523 31.700 0.286 0.000 0.876 235 A N 3.247 126.254 122.820 0.311 0.000 2.351 235 A HA 0.406 4.713 4.320 -0.020 0.000 0.257 235 A C -0.446 177.017 177.584 -0.201 0.000 1.087 235 A CA -0.352 51.707 52.037 0.036 0.000 0.798 235 A CB -0.068 18.870 19.000 -0.104 0.000 1.033 235 A HN 0.633 nan 8.150 nan 0.000 0.488 236 L N 2.060 122.916 121.223 -0.613 0.000 2.333 236 L HA 0.645 4.973 4.340 -0.020 0.000 0.280 236 L C -1.809 174.462 176.870 -0.999 0.000 1.004 236 L CA -0.483 53.870 54.840 -0.812 0.000 0.820 236 L CB 0.883 42.413 42.059 -0.882 0.000 1.247 236 L HN 0.688 nan 8.230 nan 0.000 0.416 237 F N 3.695 123.366 119.950 -0.464 0.000 2.426 237 F HA 0.465 4.979 4.527 -0.021 0.000 0.348 237 F C 0.186 175.724 175.800 -0.438 0.000 1.124 237 F CA -0.419 57.308 58.000 -0.455 0.000 1.008 237 F CB 1.681 40.507 39.000 -0.290 0.000 1.139 237 F HN 0.437 nan 8.300 nan 0.000 0.452 238 Q N 3.474 122.973 119.800 -0.502 0.000 2.356 238 Q HA 0.560 4.888 4.340 -0.020 0.000 0.270 238 Q C -1.965 173.723 176.000 -0.520 0.000 1.058 238 Q CA -0.688 54.880 55.803 -0.391 0.000 0.802 238 Q CB 1.572 30.079 28.738 -0.384 0.000 1.303 238 Q HN 0.585 nan 8.270 nan 0.000 0.444 239 F N 2.608 122.602 119.950 0.073 0.000 2.382 239 F HA 0.310 4.824 4.527 -0.021 0.000 0.361 239 F C -0.263 175.605 175.800 0.114 0.000 1.109 239 F CA -0.885 57.169 58.000 0.091 0.000 1.031 239 F CB 1.255 40.340 39.000 0.141 0.000 1.234 239 F HN 0.417 nan 8.300 nan 0.000 0.445 240 D N 3.872 124.395 120.400 0.206 0.000 2.382 240 D HA 0.408 5.036 4.640 -0.020 0.000 0.245 240 D C 0.101 176.505 176.300 0.173 0.000 1.120 240 D CA 0.271 54.386 54.000 0.192 0.000 0.890 240 D CB 1.175 42.041 40.800 0.110 0.000 1.201 240 D HN 0.337 nan 8.370 nan 0.000 0.433 241 L N 0.754 122.067 121.223 0.149 0.000 2.271 241 L HA 0.429 4.757 4.340 -0.020 0.000 0.265 241 L C 0.531 177.437 176.870 0.060 0.000 1.013 241 L CA -1.164 53.732 54.840 0.094 0.000 0.820 241 L CB 1.055 43.155 42.059 0.068 0.000 1.352 241 L HN -0.008 nan 8.230 nan 0.000 0.443 242 K N 0.559 120.978 120.400 0.032 0.000 2.363 242 K HA 0.203 4.510 4.320 -0.020 0.000 0.289 242 K C -0.359 176.230 176.600 -0.018 0.000 1.063 242 K CA 0.220 56.514 56.287 0.012 0.000 0.967 242 K CB 0.400 32.902 32.500 0.004 0.000 0.987 242 K HN 0.584 nan 8.250 nan 0.000 0.473 243 S N 1.368 117.064 115.700 -0.007 0.000 3.681 243 S HA -0.098 4.360 4.470 -0.020 0.000 0.473 243 S C 0.019 174.576 174.600 -0.071 0.000 0.830 243 S CA 0.416 58.595 58.200 -0.035 0.000 1.355 243 S CB -1.216 61.943 63.200 -0.070 0.000 0.892 243 S HN 1.163 nan 8.310 nan 0.000 0.649 244 G N 0.540 109.313 108.800 -0.045 0.000 2.357 244 G HA2 0.533 4.481 3.960 -0.020 0.000 0.289 244 G HA3 0.533 4.481 3.960 -0.020 0.000 0.289 244 G C -1.384 173.492 174.900 -0.039 0.000 1.302 244 G CA -0.050 44.931 45.100 -0.199 0.000 0.936 244 G HN 1.649 nan 8.290 nan 0.000 0.513 245 F N -2.456 117.530 119.950 0.060 0.000 2.769 245 F HA 0.765 5.280 4.527 -0.019 0.000 0.313 245 F C -1.804 174.038 175.800 0.071 0.000 1.146 245 F CA -1.416 56.623 58.000 0.064 0.000 0.934 245 F CB 1.198 40.216 39.000 0.031 0.000 1.283 245 F HN 0.876 nan 8.300 nan 0.000 0.443 246 L N 2.430 123.876 121.223 0.373 0.000 2.333 246 L HA 0.657 4.985 4.340 -0.020 0.000 0.280 246 L C -1.089 175.895 176.870 0.191 0.000 1.004 246 L CA -0.243 54.715 54.840 0.197 0.000 0.820 246 L CB 1.872 44.011 42.059 0.134 0.000 1.247 246 L HN 0.776 nan 8.230 nan 0.000 0.416 247 Q N 4.234 124.036 119.800 0.003 0.000 2.365 247 Q HA 0.563 4.891 4.340 -0.020 0.000 0.269 247 Q C -1.688 174.101 176.000 -0.351 0.000 1.061 247 Q CA -0.437 55.293 55.803 -0.122 0.000 0.816 247 Q CB 2.641 31.302 28.738 -0.129 0.000 1.325 247 Q HN 0.517 nan 8.270 nan 0.000 0.446 248 F N 1.710 121.602 119.950 -0.096 0.000 2.460 248 F HA 0.456 4.972 4.527 -0.018 0.000 0.341 248 F C -0.824 174.942 175.800 -0.056 0.000 1.130 248 F CA -0.584 57.428 58.000 0.020 0.000 0.962 248 F CB 0.904 39.966 39.000 0.104 0.000 1.171 248 F HN 0.399 nan 8.300 nan 0.000 0.436 249 F N 4.450 124.541 119.950 0.235 0.000 2.427 249 F HA 0.583 5.098 4.527 -0.021 0.000 0.346 249 F C -0.532 175.393 175.800 0.208 0.000 1.120 249 F CA -0.895 57.217 58.000 0.188 0.000 1.033 249 F CB 1.522 40.590 39.000 0.114 0.000 1.126 249 F HN 0.190 nan 8.300 nan 0.000 0.462 250 L N 3.564 125.023 121.223 0.394 0.000 2.356 250 L HA 0.782 5.109 4.340 -0.020 0.000 0.277 250 L C -0.409 176.664 176.870 0.338 0.000 0.996 250 L CA -0.750 54.279 54.840 0.314 0.000 0.822 250 L CB 1.353 43.602 42.059 0.317 0.000 1.256 250 L HN 0.660 nan 8.230 nan 0.000 0.413 251 A N 6.734 129.653 122.820 0.165 0.000 2.409 251 A HA 0.641 4.949 4.320 -0.020 0.000 0.262 251 A C -2.404 175.197 177.584 0.028 0.000 1.113 251 A CA -1.048 51.025 52.037 0.060 0.000 0.790 251 A CB -0.566 18.369 19.000 -0.108 0.000 1.046 251 A HN 0.608 nan 8.150 nan 0.000 0.496 252 P HA 0.102 nan 4.420 nan 0.000 0.270 252 P C -0.372 176.687 177.300 -0.402 0.000 1.223 252 P CA -0.169 62.684 63.100 -0.411 0.000 0.785 252 P CB 0.477 31.943 31.700 -0.390 0.000 0.923 253 K N 1.381 121.566 120.400 -0.359 0.000 2.350 253 K HA 0.118 4.425 4.320 -0.020 0.000 0.279 253 K C 0.674 177.173 176.600 -0.169 0.000 1.027 253 K CA 0.131 56.278 56.287 -0.233 0.000 0.969 253 K CB 0.081 32.519 32.500 -0.102 0.000 0.954 253 K HN 0.363 nan 8.250 nan 0.000 0.474 254 F N 1.329 121.251 119.950 -0.046 0.000 2.206 254 F HA -0.112 4.402 4.527 -0.021 0.000 0.298 254 F C 1.854 177.633 175.800 -0.035 0.000 1.090 254 F CA 1.016 58.993 58.000 -0.037 0.000 1.323 254 F CB 0.003 38.991 39.000 -0.020 0.000 1.028 254 F HN 0.667 nan 8.300 nan 0.000 0.492 255 N N -2.297 116.508 118.700 0.176 0.000 2.251 255 N HA -0.079 4.648 4.740 -0.020 0.000 0.323 255 N C -1.103 174.456 175.510 0.081 0.000 0.966 255 N CA 0.573 53.679 53.050 0.093 0.000 0.656 255 N CB 0.178 38.717 38.487 0.086 0.000 2.147 255 N HN 0.135 nan 8.380 nan 0.000 0.877 256 D N 0.715 121.187 120.400 0.120 0.000 2.668 256 D HA 0.316 4.944 4.640 -0.020 0.000 0.247 256 D C -0.929 175.440 176.300 0.115 0.000 1.268 256 D CA 0.181 54.241 54.000 0.099 0.000 0.842 256 D CB 0.229 41.086 40.800 0.095 0.000 1.399 256 D HN 0.013 nan 8.370 nan 0.000 0.530 257 E N 2.037 122.255 120.200 0.030 0.000 3.625 257 E HA 0.182 4.520 4.350 -0.020 0.000 0.166 257 E C -0.581 175.939 176.600 -0.134 0.000 0.978 257 E CA -0.167 56.193 56.400 -0.067 0.000 1.429 257 E CB -0.211 29.336 29.700 -0.255 0.000 1.100 257 E HN 0.500 nan 8.360 nan 0.000 0.428 258 E N 0.000 120.191 120.200 -0.015 0.000 2.725 258 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 258 E CA 0.000 56.402 56.400 0.003 0.000 0.976 258 E CB 0.000 29.565 29.700 -0.225 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440