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 1xmm_1_D DATA FIRST_RESID 38 DATA SEQUENCE APVRLPFSGF RLQKVLRESA RDKIIFLHGK VNEXXXXGDG EDAVVILEKT DATA SEQUENCE PFQVEQVAQL LXXXPELQLQ FSXDIYSTYH LFPPRQLNDV KTTVVYPATE DATA SEQUENCE KHLQKYLRQD LRLIRETGDD YRNITLPHLE SQSLSIQWVY NILDKKAEAD DATA SEQUENCE RIVFENPDPS DGFVLIPDLK WNQQQLDDLY LIAICHRRGI RSLRDLTPEH DATA SEQUENCE LPLLRNILHQ GQEAILQRYR MKGDHLRVYL HYLPSYYHLH VHFTALGFEA DATA SEQUENCE PGSGVERAHL LAEVIENLEC DPRHYQQRTL TFALRADDPL LKLLQEAQQS 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.558 177.584 -0.044 0.000 1.274 38 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 38 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 39 P HA 0.386 nan 4.420 nan 0.000 0.264 39 P C 0.371 177.636 177.300 -0.059 0.000 1.183 39 P CA 0.264 63.331 63.100 -0.054 0.000 0.763 39 P CB 0.752 32.421 31.700 -0.052 0.000 0.807 40 V N 0.458 120.329 119.914 -0.071 0.000 3.204 40 V HA 0.673 4.793 4.120 0.000 0.000 0.316 40 V C 0.175 176.210 176.094 -0.099 0.000 1.160 40 V CA -1.111 61.142 62.300 -0.079 0.000 1.044 40 V CB 2.048 33.823 31.823 -0.081 0.000 1.136 40 V HN 0.500 nan 8.190 nan 0.000 0.455 41 R N -0.238 120.193 120.500 -0.114 0.000 2.856 41 R HA 0.650 4.990 4.340 0.000 0.000 0.258 41 R C -0.751 175.417 176.300 -0.219 0.000 1.066 41 R CA -1.039 54.971 56.100 -0.151 0.000 1.045 41 R CB 1.733 31.955 30.300 -0.130 0.000 1.178 41 R HN 0.782 nan 8.270 nan 0.000 0.499 42 L N 2.573 123.603 121.223 -0.322 0.000 2.467 42 L HA 0.127 4.467 4.340 0.000 0.000 0.270 42 L C -1.186 175.354 176.870 -0.550 0.000 1.205 42 L CA -1.106 53.407 54.840 -0.545 0.000 0.828 42 L CB 0.424 41.952 42.059 -0.885 0.000 1.101 42 L HN 0.462 nan 8.230 nan 0.000 0.479 43 P HA 0.053 nan 4.420 nan 0.000 0.258 43 P C -0.827 176.252 177.300 -0.370 0.000 1.403 43 P CA 0.401 63.305 63.100 -0.327 0.000 0.826 43 P CB -0.294 31.340 31.700 -0.110 0.000 1.414 44 F N -2.718 117.058 119.950 -0.290 0.000 3.215 44 F HA 0.707 5.235 4.527 0.000 0.000 0.326 44 F C -0.830 174.888 175.800 -0.137 0.000 1.189 44 F CA -1.523 56.294 58.000 -0.306 0.000 0.905 44 F CB 0.144 38.808 39.000 -0.559 0.000 1.485 44 F HN -0.183 nan 8.300 nan 0.000 0.508 45 S N -1.628 114.272 115.700 0.334 0.000 2.661 45 S HA 0.660 5.131 4.470 0.000 0.000 0.285 45 S C 0.101 174.853 174.600 0.254 0.000 1.138 45 S CA -0.533 57.808 58.200 0.234 0.000 0.855 45 S CB 0.998 64.259 63.200 0.103 0.000 1.136 45 S HN 2.500 nan 8.310 nan 0.000 0.484 46 G N 0.299 109.212 108.800 0.190 0.000 2.314 46 G HA2 -0.247 3.714 3.960 0.000 0.000 0.292 46 G HA3 -0.247 3.714 3.960 0.000 0.000 0.292 46 G C -0.309 174.664 174.900 0.122 0.000 1.059 46 G CA -0.051 45.123 45.100 0.125 0.000 0.982 46 G HN 1.080 nan 8.290 nan 0.000 0.505 47 F N 0.849 120.845 119.950 0.077 0.000 2.590 47 F HA 0.416 4.944 4.527 0.000 0.000 0.389 47 F C 1.014 176.809 175.800 -0.008 0.000 1.049 47 F CA -0.011 58.002 58.000 0.021 0.000 1.199 47 F CB 0.467 39.548 39.000 0.135 0.000 1.058 47 F HN 0.292 nan 8.300 nan 0.000 0.556 48 R N 7.155 127.316 120.500 -0.564 0.000 2.435 48 R HA 0.372 4.713 4.340 0.000 0.000 0.308 48 R C -1.458 174.485 176.300 -0.594 0.000 0.975 48 R CA -1.154 54.713 56.100 -0.389 0.000 0.867 48 R CB 0.902 31.059 30.300 -0.239 0.000 1.171 48 R HN 0.719 nan 8.270 nan 0.000 0.470 49 L N 3.837 124.836 121.223 -0.374 0.000 2.559 49 L HA -0.016 4.325 4.340 0.000 0.000 0.274 49 L C 0.561 177.284 176.870 -0.244 0.000 1.205 49 L CA 1.099 55.782 54.840 -0.262 0.000 0.907 49 L CB 0.918 42.974 42.059 -0.005 0.000 1.153 49 L HN 0.769 nan 8.230 nan 0.000 0.490 50 Q N 3.442 123.064 119.800 -0.296 0.000 2.514 50 Q HA 0.206 4.546 4.340 0.000 0.000 0.208 50 Q C -0.045 175.871 176.000 -0.140 0.000 0.938 50 Q CA 0.471 56.101 55.803 -0.288 0.000 0.892 50 Q CB 0.634 29.019 28.738 -0.588 0.000 1.050 50 Q HN 0.637 nan 8.270 nan 0.000 0.595 51 K N 0.535 120.889 120.400 -0.077 0.000 2.501 51 K HA 0.328 4.648 4.320 0.000 0.000 0.252 51 K C -1.310 175.357 176.600 0.111 0.000 0.934 51 K CA -0.341 55.971 56.287 0.041 0.000 0.797 51 K CB 2.539 35.093 32.500 0.091 0.000 1.270 51 K HN -0.148 nan 8.250 nan 0.000 0.431 52 V N 6.787 126.765 119.914 0.107 0.000 2.364 52 V HA 0.023 4.143 4.120 0.000 0.000 0.252 52 V C 1.564 177.744 176.094 0.143 0.000 1.075 52 V CA 0.139 62.522 62.300 0.138 0.000 1.033 52 V CB 0.122 32.013 31.823 0.114 0.000 1.116 52 V HN 0.839 nan 8.190 nan 0.000 0.488 53 L N 3.526 124.861 121.223 0.188 0.000 1.989 53 L HA -0.037 4.304 4.340 0.000 0.000 0.211 53 L C 1.437 178.361 176.870 0.090 0.000 1.071 53 L CA 1.637 56.573 54.840 0.159 0.000 0.749 53 L CB -0.109 42.082 42.059 0.219 0.000 0.890 53 L HN 0.586 nan 8.230 nan 0.000 0.431 54 R N -0.283 120.284 120.500 0.113 0.000 2.698 54 R HA 0.412 4.752 4.340 0.000 0.000 0.275 54 R C -1.372 175.038 176.300 0.184 0.000 1.001 54 R CA -0.511 55.617 56.100 0.047 0.000 0.896 54 R CB 2.019 32.168 30.300 -0.251 0.000 1.218 54 R HN -0.016 nan 8.270 nan 0.000 0.462 55 E N 2.040 122.322 120.200 0.137 0.000 2.311 55 E HA 0.222 4.572 4.350 0.000 0.000 0.281 55 E C -2.136 174.534 176.600 0.117 0.000 0.905 55 E CA -0.420 56.070 56.400 0.149 0.000 0.778 55 E CB 2.149 31.918 29.700 0.115 0.000 1.240 55 E HN 0.452 nan 8.360 nan 0.000 0.410 56 S N 2.912 118.689 115.700 0.128 0.000 2.707 56 S HA 0.568 5.039 4.470 0.000 0.000 0.303 56 S C 0.408 175.062 174.600 0.090 0.000 1.132 56 S CA 0.254 58.516 58.200 0.103 0.000 1.046 56 S CB 1.358 64.627 63.200 0.115 0.000 1.004 56 S HN 0.637 nan 8.310 nan 0.000 0.483 57 A N 5.264 128.129 122.820 0.075 0.000 1.930 57 A HA -0.017 4.303 4.320 0.000 0.000 0.217 57 A C 2.163 179.790 177.584 0.071 0.000 1.175 57 A CA 1.023 53.102 52.037 0.069 0.000 0.627 57 A CB -0.497 18.540 19.000 0.062 0.000 0.815 57 A HN 0.834 nan 8.150 nan 0.000 0.443 58 R N 0.606 121.148 120.500 0.069 0.000 2.096 58 R HA -0.220 4.121 4.340 0.000 0.000 0.240 58 R C 0.141 176.490 176.300 0.081 0.000 1.139 58 R CA 2.203 58.345 56.100 0.069 0.000 0.952 58 R CB -0.328 30.010 30.300 0.062 0.000 0.854 58 R HN 0.695 nan 8.270 nan 0.000 0.436 59 D N -1.272 119.183 120.400 0.092 0.000 2.571 59 D HA 0.144 4.784 4.640 0.000 0.000 0.239 59 D C -0.718 175.638 176.300 0.093 0.000 1.267 59 D CA -0.478 53.584 54.000 0.104 0.000 0.823 59 D CB 0.399 41.276 40.800 0.128 0.000 1.056 59 D HN -0.068 nan 8.370 nan 0.000 0.494 60 K N 0.004 120.452 120.400 0.079 0.000 3.244 60 K HA -0.174 4.146 4.320 0.000 0.000 0.270 60 K C -0.817 175.810 176.600 0.046 0.000 1.016 60 K CA 0.458 56.779 56.287 0.056 0.000 0.754 60 K CB -1.612 30.910 32.500 0.036 0.000 1.326 60 K HN 0.669 nan 8.250 nan 0.000 0.465 61 I N -0.164 120.451 120.570 0.075 0.000 2.769 61 I HA 0.676 4.846 4.170 0.000 0.000 0.298 61 I C -1.354 174.829 176.117 0.110 0.000 1.128 61 I CA -1.398 59.940 61.300 0.063 0.000 1.031 61 I CB 1.502 39.574 38.000 0.120 0.000 1.235 61 I HN 0.242 nan 8.210 nan 0.000 0.423 62 I N 5.733 126.319 120.570 0.027 0.000 2.644 62 I HA 0.447 4.617 4.170 0.000 0.000 0.291 62 I C -1.817 174.302 176.117 0.003 0.000 1.180 62 I CA -0.336 61.034 61.300 0.117 0.000 1.040 62 I CB 1.701 39.742 38.000 0.069 0.000 1.255 62 I HN 0.392 nan 8.210 nan 0.000 0.422 63 F N 7.252 127.209 119.950 0.012 0.000 2.458 63 F HA 0.616 5.143 4.527 0.000 0.000 0.336 63 F C -0.585 175.255 175.800 0.066 0.000 1.114 63 F CA -0.605 57.389 58.000 -0.011 0.000 0.987 63 F CB 1.596 40.584 39.000 -0.021 0.000 1.130 63 F HN 0.090 nan 8.300 nan 0.000 0.458 64 L N 3.312 124.678 121.223 0.238 0.000 2.385 64 L HA 0.421 4.761 4.340 0.000 0.000 0.273 64 L C -0.600 176.506 176.870 0.394 0.000 0.990 64 L CA -0.739 54.285 54.840 0.307 0.000 0.821 64 L CB 2.246 44.508 42.059 0.338 0.000 1.279 64 L HN 0.665 nan 8.230 nan 0.000 0.412 65 H N 2.180 121.379 119.070 0.215 0.000 2.556 65 H HA 0.614 5.170 4.556 0.000 0.000 0.310 65 H C -0.615 174.705 175.328 -0.013 0.000 1.057 65 H CA -0.547 55.584 56.048 0.138 0.000 1.264 65 H CB 1.515 31.337 29.762 0.101 0.000 1.404 65 H HN 0.754 nan 8.280 nan 0.000 0.462 66 G N 4.230 113.011 108.800 -0.032 0.000 2.569 66 G HA2 0.255 4.215 3.960 0.000 0.000 0.300 66 G HA3 0.255 4.215 3.960 0.000 0.000 0.300 66 G C -1.122 173.506 174.900 -0.453 0.000 1.269 66 G CA -0.861 43.784 45.100 -0.758 0.000 0.959 66 G HN 0.473 nan 8.290 nan 0.000 0.478 67 K N -0.027 120.076 120.400 -0.495 0.000 2.118 67 K HA 0.595 4.915 4.320 0.000 0.000 0.267 67 K C 0.082 176.489 176.600 -0.322 0.000 0.991 67 K CA -0.374 55.744 56.287 -0.282 0.000 0.916 67 K CB 1.839 34.218 32.500 -0.202 0.000 1.041 67 K HN 0.606 nan 8.250 nan 0.000 0.455 68 V N -1.464 118.315 119.914 -0.226 0.000 3.160 68 V HA 0.435 4.555 4.120 0.000 0.000 0.310 68 V C -0.018 176.038 176.094 -0.063 0.000 1.181 68 V CA -1.064 61.099 62.300 -0.228 0.000 1.047 68 V CB 1.739 33.201 31.823 -0.602 0.000 1.068 68 V HN 0.803 nan 8.190 nan 0.000 0.441 69 N N -0.146 118.553 118.700 -0.002 0.000 2.708 69 N HA -0.190 4.551 4.740 0.000 0.000 0.251 69 N C 0.357 175.886 175.510 0.032 0.000 1.123 69 N CA 1.540 54.618 53.050 0.047 0.000 0.739 69 N CB -1.232 37.313 38.487 0.097 0.000 1.113 69 N HN 1.012 nan 8.380 nan 0.000 0.561 76 D N 0.839 121.246 120.400 0.012 0.000 2.219 76 D HA 0.305 4.945 4.640 0.000 0.000 0.205 76 D C 1.799 178.104 176.300 0.008 0.000 0.970 76 D CA 2.032 56.037 54.000 0.009 0.000 0.851 76 D CB 0.194 41.002 40.800 0.013 0.000 0.943 76 D HN 1.143 nan 8.370 nan 0.000 0.488 77 G N 0.243 109.054 108.800 0.018 0.000 2.819 77 G HA2 -0.216 3.744 3.960 0.000 0.000 0.682 77 G HA3 -0.216 3.744 3.960 0.000 0.000 0.682 77 G C -0.527 174.396 174.900 0.039 0.000 1.481 77 G CA -0.580 44.533 45.100 0.022 0.000 0.904 77 G HN 0.192 nan 8.290 nan 0.000 0.563 78 E N 0.052 120.291 120.200 0.065 0.000 2.243 78 E HA 0.471 4.821 4.350 0.000 0.000 0.260 78 E C -0.583 176.068 176.600 0.085 0.000 0.985 78 E CA -0.990 55.464 56.400 0.090 0.000 0.858 78 E CB 1.283 31.078 29.700 0.158 0.000 1.210 78 E HN 0.516 nan 8.360 nan 0.000 0.411 79 D N 0.170 120.630 120.400 0.100 0.000 2.264 79 D HA 0.503 5.143 4.640 0.000 0.000 0.249 79 D C -0.834 175.551 176.300 0.142 0.000 1.070 79 D CA -0.069 54.011 54.000 0.134 0.000 0.912 79 D CB 1.730 42.581 40.800 0.084 0.000 1.193 79 D HN 0.425 nan 8.370 nan 0.000 0.427 80 A N 1.134 124.047 122.820 0.154 0.000 2.572 80 A HA 0.552 4.872 4.320 0.000 0.000 0.295 80 A C -1.322 176.415 177.584 0.256 0.000 1.072 80 A CA -0.643 51.501 52.037 0.179 0.000 0.691 80 A CB 1.656 20.644 19.000 -0.020 0.000 1.291 80 A HN 0.289 nan 8.150 nan 0.000 0.404 81 V N 1.669 121.724 119.914 0.235 0.000 2.444 81 V HA 0.502 4.623 4.120 0.000 0.000 0.294 81 V C -0.651 175.528 176.094 0.142 0.000 1.022 81 V CA -0.473 61.955 62.300 0.213 0.000 0.850 81 V CB 1.554 33.479 31.823 0.170 0.000 0.992 81 V HN 0.701 nan 8.190 nan 0.000 0.426 82 V N 6.258 126.244 119.914 0.120 0.000 2.384 82 V HA 0.510 4.631 4.120 0.000 0.000 0.287 82 V C -0.280 175.718 176.094 -0.160 0.000 1.020 82 V CA -0.553 61.716 62.300 -0.052 0.000 0.850 82 V CB 1.633 33.333 31.823 -0.205 0.000 0.987 82 V HN 0.583 nan 8.190 nan 0.000 0.436 83 I N 6.063 126.462 120.570 -0.284 0.000 2.359 83 I HA 0.543 4.713 4.170 0.000 0.000 0.294 83 I C -0.400 175.515 176.117 -0.336 0.000 0.987 83 I CA -0.910 60.105 61.300 -0.476 0.000 1.225 83 I CB 1.399 38.950 38.000 -0.748 0.000 1.366 83 I HN 0.374 nan 8.210 nan 0.000 0.466 84 L N 5.499 126.547 121.223 -0.293 0.000 2.362 84 L HA 0.504 4.844 4.340 0.000 0.000 0.275 84 L C -0.099 176.668 176.870 -0.172 0.000 0.998 84 L CA -0.125 54.598 54.840 -0.196 0.000 0.820 84 L CB 1.806 43.782 42.059 -0.138 0.000 1.270 84 L HN 0.605 nan 8.230 nan 0.000 0.415 85 E N 3.102 123.219 120.200 -0.138 0.000 2.263 85 E HA 0.350 4.700 4.350 0.000 0.000 0.268 85 E C -0.985 175.571 176.600 -0.075 0.000 0.884 85 E CA -0.908 55.438 56.400 -0.090 0.000 0.766 85 E CB 1.400 31.053 29.700 -0.079 0.000 1.196 85 E HN 0.274 nan 8.360 nan 0.000 0.416 86 K N 1.644 122.009 120.400 -0.059 0.000 2.380 86 K HA 0.123 4.443 4.320 0.000 0.000 0.267 86 K C 0.203 176.743 176.600 -0.100 0.000 0.990 86 K CA 0.122 56.358 56.287 -0.084 0.000 0.946 86 K CB 0.709 33.162 32.500 -0.079 0.000 0.937 86 K HN 0.668 nan 8.250 nan 0.000 0.491 87 T N -0.722 113.740 114.554 -0.153 0.000 2.945 87 T HA 0.534 4.884 4.350 0.000 0.000 0.286 87 T C -2.289 172.270 174.700 -0.235 0.000 1.025 87 T CA -1.943 60.066 62.100 -0.151 0.000 1.039 87 T CB 1.213 69.999 68.868 -0.137 0.000 1.068 87 T HN 0.188 nan 8.240 nan 0.000 0.497 88 P HA 0.280 nan 4.420 nan 0.000 0.271 88 P C -0.809 176.371 177.300 -0.200 0.000 1.233 88 P CA -0.487 62.531 63.100 -0.137 0.000 0.789 88 P CB 0.170 31.848 31.700 -0.036 0.000 0.951 89 F N -0.055 119.905 119.950 0.017 0.000 2.412 89 F HA 0.221 4.748 4.527 0.000 0.000 0.348 89 F C 1.264 177.073 175.800 0.016 0.000 1.102 89 F CA -0.003 58.006 58.000 0.015 0.000 1.196 89 F CB 0.776 39.787 39.000 0.017 0.000 1.144 89 F HN 0.193 nan 8.300 nan 0.000 0.541 90 Q N 2.075 121.997 119.800 0.204 0.000 2.322 90 Q HA 0.209 4.549 4.340 0.000 0.000 0.256 90 Q C 0.775 176.851 176.000 0.127 0.000 0.960 90 Q CA -0.245 55.633 55.803 0.125 0.000 0.934 90 Q CB 1.508 30.292 28.738 0.077 0.000 1.200 90 Q HN 0.666 nan 8.270 nan 0.000 0.435 91 V N 3.417 123.390 119.914 0.099 0.000 2.324 91 V HA -0.331 3.789 4.120 0.000 0.000 0.250 91 V C 1.250 177.373 176.094 0.048 0.000 1.060 91 V CA 2.259 64.600 62.300 0.067 0.000 1.042 91 V CB -0.310 31.546 31.823 0.055 0.000 0.650 91 V HN 0.788 nan 8.190 nan 0.000 0.450 92 E N -0.288 119.941 120.200 0.048 0.000 2.107 92 E HA -0.213 4.137 4.350 0.000 0.000 0.191 92 E C 2.175 178.795 176.600 0.034 0.000 0.982 92 E CA 0.961 57.382 56.400 0.035 0.000 0.809 92 E CB -0.297 29.422 29.700 0.033 0.000 0.756 92 E HN 0.624 nan 8.360 nan 0.000 0.459 93 Q N 0.076 119.905 119.800 0.048 0.000 2.123 93 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 93 Q C 2.136 178.166 176.000 0.049 0.000 0.966 93 Q CA 0.973 56.806 55.803 0.050 0.000 0.845 93 Q CB 0.114 28.892 28.738 0.066 0.000 0.907 93 Q HN 0.130 nan 8.270 nan 0.000 0.439 94 V N 0.373 120.320 119.914 0.056 0.000 2.453 94 V HA -0.206 3.914 4.120 0.000 0.000 0.247 94 V C 2.061 178.147 176.094 -0.013 0.000 1.048 94 V CA 1.631 63.941 62.300 0.017 0.000 1.049 94 V CB -0.760 31.046 31.823 -0.029 0.000 0.672 94 V HN 0.401 nan 8.190 nan 0.000 0.457 95 A N -0.639 122.179 122.820 -0.004 0.000 1.898 95 A HA -0.268 4.053 4.320 0.000 0.000 0.216 95 A C 2.242 179.822 177.584 -0.007 0.000 1.181 95 A CA 1.873 53.904 52.037 -0.010 0.000 0.620 95 A CB -0.479 18.520 19.000 -0.002 0.000 0.819 95 A HN 0.572 nan 8.150 nan 0.000 0.442 96 Q N -0.950 118.851 119.800 0.002 0.000 2.119 96 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 96 Q C 1.908 177.908 176.000 -0.001 0.000 0.972 96 Q CA 1.473 57.278 55.803 0.002 0.000 0.847 96 Q CB -0.204 28.540 28.738 0.009 0.000 0.903 96 Q HN 0.497 nan 8.270 nan 0.000 0.433 97 L N 0.337 121.561 121.223 0.001 0.000 2.131 97 L HA -0.007 4.333 4.340 0.000 0.000 0.210 97 L C 0.626 177.485 176.870 -0.019 0.000 1.092 97 L CA 1.262 56.101 54.840 -0.002 0.000 0.759 97 L CB -0.074 41.990 42.059 0.007 0.000 0.903 97 L HN 0.151 nan 8.230 nan 0.000 0.435 103 E N 2.529 122.726 120.200 -0.005 0.000 2.167 103 E HA 0.655 5.005 4.350 0.000 0.000 0.284 103 E C -0.909 175.708 176.600 0.029 0.000 1.016 103 E CA -0.742 55.669 56.400 0.019 0.000 0.817 103 E CB 0.990 30.720 29.700 0.050 0.000 1.080 103 E HN 0.296 nan 8.360 nan 0.000 0.397 104 L N 2.297 123.528 121.223 0.013 0.000 2.409 104 L HA 0.386 4.726 4.340 0.000 0.000 0.262 104 L C -0.383 176.570 176.870 0.138 0.000 0.992 104 L CA -0.887 53.970 54.840 0.029 0.000 0.817 104 L CB 2.403 44.336 42.059 -0.210 0.000 1.350 104 L HN 0.547 nan 8.230 nan 0.000 0.411 105 Q N 2.232 122.173 119.800 0.235 0.000 2.357 105 Q HA 0.429 4.769 4.340 0.000 0.000 0.266 105 Q C -1.037 175.118 176.000 0.258 0.000 1.021 105 Q CA -0.939 55.014 55.803 0.250 0.000 0.784 105 Q CB 2.670 31.585 28.738 0.294 0.000 1.243 105 Q HN 0.383 nan 8.270 nan 0.000 0.465 106 L N 2.114 123.470 121.223 0.220 0.000 2.461 106 L HA -0.043 4.297 4.340 0.000 0.000 0.272 106 L C 0.672 177.479 176.870 -0.105 0.000 1.197 106 L CA 1.353 56.224 54.840 0.051 0.000 0.836 106 L CB 0.688 42.767 42.059 0.034 0.000 1.105 106 L HN 0.790 nan 8.230 nan 0.000 0.477 107 Q N 2.375 121.995 119.800 -0.300 0.000 2.462 107 Q HA 0.301 4.641 4.340 0.000 0.000 0.194 107 Q C -0.651 174.987 176.000 -0.604 0.000 0.694 107 Q CA -0.150 55.356 55.803 -0.496 0.000 0.873 107 Q CB 0.532 28.858 28.738 -0.686 0.000 1.261 107 Q HN 0.591 nan 8.270 nan 0.000 0.531 108 F N 0.437 120.283 119.950 -0.172 0.000 2.611 108 F HA 0.552 5.079 4.527 0.000 0.000 0.324 108 F C 0.081 175.789 175.800 -0.153 0.000 1.061 108 F CA -0.655 57.268 58.000 -0.129 0.000 0.954 108 F CB 2.286 41.224 39.000 -0.104 0.000 1.301 108 F HN 0.142 nan 8.300 nan 0.000 0.482 112 I N 1.205 121.829 120.570 0.090 0.000 2.703 112 I HA 0.053 4.223 4.170 0.000 0.000 0.259 112 I C 0.387 176.438 176.117 -0.109 0.000 1.151 112 I CA 0.741 62.020 61.300 -0.035 0.000 1.470 112 I CB -0.333 37.604 38.000 -0.105 0.000 1.112 112 I HN 0.076 nan 8.210 nan 0.000 0.437 113 Y N 1.427 121.723 120.300 -0.006 0.000 2.320 113 Y HA 0.329 4.879 4.550 0.000 0.000 0.324 113 Y C 0.614 176.496 175.900 -0.029 0.000 1.190 113 Y CA -0.683 57.410 58.100 -0.011 0.000 1.215 113 Y CB 1.169 39.619 38.460 -0.018 0.000 1.221 113 Y HN -0.012 nan 8.280 nan 0.000 0.486 114 S N 0.109 115.861 115.700 0.087 0.000 2.616 114 S HA 0.467 4.937 4.470 0.000 0.000 0.276 114 S C -1.088 173.378 174.600 -0.225 0.000 1.159 114 S CA -0.993 57.150 58.200 -0.095 0.000 1.000 114 S CB 0.852 63.976 63.200 -0.126 0.000 1.117 114 S HN 0.461 nan 8.310 nan 0.000 0.464 115 T N 3.519 117.899 114.554 -0.289 0.000 2.824 115 T HA 0.724 5.074 4.350 0.000 0.000 0.280 115 T C -1.145 173.261 174.700 -0.490 0.000 0.995 115 T CA -0.271 61.694 62.100 -0.224 0.000 1.009 115 T CB 0.436 69.304 68.868 0.000 0.000 0.955 115 T HN 0.611 nan 8.240 nan 0.000 0.452 116 Y N -0.222 120.007 120.300 -0.119 0.000 2.698 116 Y HA 0.496 5.046 4.550 0.000 0.000 0.332 116 Y C 0.368 176.101 175.900 -0.279 0.000 1.119 116 Y CA -1.417 56.582 58.100 -0.169 0.000 1.109 116 Y CB 1.090 39.513 38.460 -0.061 0.000 1.308 116 Y HN 0.531 nan 8.280 nan 0.000 0.499 117 H N 1.545 120.689 119.070 0.122 0.000 2.459 117 H HA 0.457 5.013 4.556 0.000 0.000 0.332 117 H C -1.379 173.905 175.328 -0.073 0.000 1.094 117 H CA -0.640 55.383 56.048 -0.043 0.000 1.224 117 H CB 2.089 31.826 29.762 -0.041 0.000 1.449 117 H HN 0.437 nan 8.280 nan 0.000 0.484 118 L N 4.357 125.526 121.223 -0.091 0.000 2.343 118 L HA 0.375 4.715 4.340 0.000 0.000 0.278 118 L C -1.560 175.171 176.870 -0.232 0.000 0.996 118 L CA -0.398 54.397 54.840 -0.075 0.000 0.831 118 L CB 0.439 42.479 42.059 -0.031 0.000 1.232 118 L HN 0.306 nan 8.230 nan 0.000 0.413 119 F N 6.745 126.738 119.950 0.071 0.000 2.313 119 F HA 0.553 5.080 4.527 0.000 0.000 0.369 119 F C -1.818 174.007 175.800 0.041 0.000 1.109 119 F CA -1.588 56.443 58.000 0.051 0.000 1.132 119 F CB 0.515 39.533 39.000 0.030 0.000 1.291 119 F HN 0.438 nan 8.300 nan 0.000 0.496 120 P HA 0.342 nan 4.420 nan 0.000 0.281 120 P C -2.611 174.750 177.300 0.102 0.000 1.264 120 P CA -1.811 61.357 63.100 0.114 0.000 0.824 120 P CB 0.204 31.965 31.700 0.103 0.000 1.092 121 P HA 0.197 nan 4.420 nan 0.000 0.274 121 P C 1.036 178.360 177.300 0.039 0.000 1.237 121 P CA -0.283 62.847 63.100 0.049 0.000 0.793 121 P CB 0.889 32.609 31.700 0.034 0.000 0.977 122 R N 0.328 120.843 120.500 0.025 0.000 2.265 122 R HA -0.321 4.020 4.340 0.000 0.000 0.256 122 R C 2.184 178.487 176.300 0.005 0.000 1.120 122 R CA 2.691 58.797 56.100 0.011 0.000 0.956 122 R CB -0.778 29.522 30.300 -0.001 0.000 0.925 122 R HN 0.543 nan 8.270 nan 0.000 0.448 123 Q N 0.688 120.493 119.800 0.008 0.000 2.135 123 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 123 Q C 1.487 177.489 176.000 0.003 0.000 0.981 123 Q CA 1.643 57.447 55.803 0.002 0.000 0.856 123 Q CB -0.080 28.663 28.738 0.008 0.000 0.902 123 Q HN 0.382 nan 8.270 nan 0.000 0.425 124 L N 0.646 121.882 121.223 0.022 0.000 2.611 124 L HA 0.153 4.493 4.340 0.000 0.000 0.229 124 L C 0.534 177.394 176.870 -0.018 0.000 1.137 124 L CA 0.251 55.106 54.840 0.026 0.000 0.901 124 L CB 0.049 42.167 42.059 0.098 0.000 1.098 124 L HN 0.123 nan 8.230 nan 0.000 0.456 125 N N -1.282 117.407 118.700 -0.018 0.000 2.205 125 N HA 0.008 4.749 4.740 0.000 0.000 0.201 125 N C 0.124 175.602 175.510 -0.053 0.000 1.128 125 N CA -0.058 52.975 53.050 -0.028 0.000 0.867 125 N CB 0.111 38.602 38.487 0.006 0.000 0.996 125 N HN 0.154 nan 8.380 nan 0.000 0.503 126 D N 1.157 121.518 120.400 -0.065 0.000 2.586 126 D HA -0.062 4.578 4.640 0.000 0.000 0.234 126 D C -0.541 175.706 176.300 -0.090 0.000 1.132 126 D CA 0.601 54.556 54.000 -0.076 0.000 0.860 126 D CB 0.748 41.499 40.800 -0.081 0.000 1.159 126 D HN -0.196 nan 8.370 nan 0.000 0.490 127 V N 5.879 125.741 119.914 -0.086 0.000 2.376 127 V HA 0.125 4.245 4.120 0.000 0.000 0.287 127 V C 0.536 176.569 176.094 -0.103 0.000 1.015 127 V CA -1.036 61.209 62.300 -0.092 0.000 0.834 127 V CB 1.437 33.210 31.823 -0.083 0.000 1.001 127 V HN 0.497 nan 8.190 nan 0.000 0.428 128 K N 3.335 123.672 120.400 -0.105 0.000 2.453 128 K HA 0.096 4.416 4.320 0.000 0.000 0.280 128 K C -0.441 176.079 176.600 -0.133 0.000 1.045 128 K CA 0.516 56.736 56.287 -0.112 0.000 1.059 128 K CB 0.292 32.735 32.500 -0.095 0.000 0.901 128 K HN 0.708 nan 8.250 nan 0.000 0.475 129 T N 3.844 118.315 114.554 -0.139 0.000 2.864 129 T HA 0.186 4.536 4.350 0.000 0.000 0.299 129 T C -0.895 173.710 174.700 -0.157 0.000 1.011 129 T CA -0.523 61.483 62.100 -0.157 0.000 0.975 129 T CB 1.386 70.164 68.868 -0.150 0.000 0.962 129 T HN 0.434 nan 8.240 nan 0.000 0.448 130 T N 3.253 117.699 114.554 -0.181 0.000 2.770 130 T HA 0.525 4.875 4.350 0.000 0.000 0.283 130 T C 0.009 174.627 174.700 -0.137 0.000 0.988 130 T CA -0.499 61.503 62.100 -0.164 0.000 0.957 130 T CB 1.066 69.817 68.868 -0.194 0.000 0.930 130 T HN 0.300 nan 8.240 nan 0.000 0.443 131 V N 4.085 123.952 119.914 -0.079 0.000 2.483 131 V HA 0.526 4.646 4.120 0.000 0.000 0.295 131 V C -0.234 175.884 176.094 0.039 0.000 1.035 131 V CA -0.699 61.609 62.300 0.012 0.000 0.896 131 V CB 1.922 33.771 31.823 0.045 0.000 0.986 131 V HN 0.672 nan 8.190 nan 0.000 0.447 132 V N 5.611 125.577 119.914 0.086 0.000 2.376 132 V HA 0.504 4.624 4.120 0.000 0.000 0.287 132 V C -1.167 175.027 176.094 0.167 0.000 1.015 132 V CA -0.593 61.733 62.300 0.043 0.000 0.834 132 V CB 1.122 32.910 31.823 -0.058 0.000 1.001 132 V HN 0.810 nan 8.190 nan 0.000 0.428 133 Y N 6.631 126.957 120.300 0.043 0.000 2.399 133 Y HA 0.727 5.278 4.550 0.000 0.000 0.327 133 Y C -2.735 173.212 175.900 0.078 0.000 1.111 133 Y CA -2.128 56.030 58.100 0.097 0.000 1.047 133 Y CB 2.035 40.648 38.460 0.255 0.000 1.259 133 Y HN 0.581 nan 8.280 nan 0.000 0.434 134 P HA 0.494 nan 4.420 nan 0.000 0.276 134 P C -1.062 176.171 177.300 -0.113 0.000 1.235 134 P CA -0.220 62.617 63.100 -0.438 0.000 0.772 134 P CB 1.103 32.562 31.700 -0.402 0.000 0.871 135 A N 2.615 125.433 122.820 -0.003 0.000 2.366 135 A HA 0.496 4.816 4.320 0.000 0.000 0.272 135 A C 0.875 178.528 177.584 0.115 0.000 1.135 135 A CA -0.292 51.767 52.037 0.036 0.000 0.804 135 A CB -0.263 18.774 19.000 0.061 0.000 1.064 135 A HN 0.667 nan 8.150 nan 0.000 0.499 136 T N -0.094 114.631 114.554 0.286 0.000 2.754 136 T HA 0.256 4.607 4.350 0.000 0.000 0.286 136 T C 0.923 175.677 174.700 0.090 0.000 0.997 136 T CA 0.335 62.532 62.100 0.162 0.000 0.982 136 T CB 0.643 69.597 68.868 0.143 0.000 1.027 136 T HN 0.599 nan 8.240 nan 0.000 0.529 137 E N 0.212 120.428 120.200 0.026 0.000 2.153 137 E HA -0.099 4.251 4.350 0.000 0.000 0.194 137 E C 1.989 178.571 176.600 -0.029 0.000 0.988 137 E CA 1.452 57.849 56.400 -0.005 0.000 0.811 137 E CB -0.254 29.444 29.700 -0.004 0.000 0.746 137 E HN 0.674 nan 8.360 nan 0.000 0.466 138 K N -1.090 119.268 120.400 -0.070 0.000 2.211 138 K HA -0.120 4.200 4.320 0.000 0.000 0.203 138 K C 1.958 178.421 176.600 -0.230 0.000 1.050 138 K CA 1.217 57.412 56.287 -0.153 0.000 0.945 138 K CB -0.203 32.178 32.500 -0.197 0.000 0.732 138 K HN 0.380 nan 8.250 nan 0.000 0.451 139 H N 0.708 119.734 119.070 -0.074 0.000 2.357 139 H HA -0.008 4.548 4.556 0.000 0.000 0.301 139 H C 2.030 177.327 175.328 -0.053 0.000 1.082 139 H CA 1.144 57.132 56.048 -0.101 0.000 1.342 139 H CB 0.021 29.827 29.762 0.073 0.000 1.389 139 H HN 0.005 nan 8.280 nan 0.000 0.511 140 L N 0.266 121.547 121.223 0.097 0.000 2.083 140 L HA -0.222 4.119 4.340 0.000 0.000 0.209 140 L C 2.195 179.087 176.870 0.036 0.000 1.083 140 L CA 1.333 56.203 54.840 0.050 0.000 0.752 140 L CB -0.399 41.606 42.059 -0.089 0.000 0.899 140 L HN 0.418 nan 8.230 nan 0.000 0.433 141 Q N 0.401 120.187 119.800 -0.023 0.000 2.083 141 Q HA -0.193 4.148 4.340 0.000 0.000 0.198 141 Q C 2.241 178.196 176.000 -0.074 0.000 0.969 141 Q CA 1.526 57.307 55.803 -0.037 0.000 0.838 141 Q CB -0.001 28.710 28.738 -0.046 0.000 0.900 141 Q HN 0.542 nan 8.270 nan 0.000 0.436 142 K N -0.463 119.835 120.400 -0.169 0.000 2.155 142 K HA -0.132 4.188 4.320 0.000 0.000 0.203 142 K C 1.227 177.695 176.600 -0.220 0.000 1.052 142 K CA 1.340 57.480 56.287 -0.246 0.000 0.948 142 K CB -0.168 32.098 32.500 -0.391 0.000 0.728 142 K HN 0.231 nan 8.250 nan 0.000 0.448 143 Y N 1.074 121.354 120.300 -0.034 0.000 2.523 143 Y HA 0.181 4.731 4.550 0.000 0.000 0.279 143 Y C 0.949 176.713 175.900 -0.226 0.000 1.139 143 Y CA -0.842 57.165 58.100 -0.156 0.000 1.296 143 Y CB 0.433 38.921 38.460 0.048 0.000 1.045 143 Y HN -0.004 nan 8.280 nan 0.000 0.538 144 L N 2.298 123.540 121.223 0.031 0.000 2.455 144 L HA 0.030 4.371 4.340 0.000 0.000 0.272 144 L C 0.669 177.516 176.870 -0.038 0.000 1.174 144 L CA 0.134 54.981 54.840 0.012 0.000 0.869 144 L CB 0.446 42.522 42.059 0.028 0.000 1.130 144 L HN 0.193 nan 8.230 nan 0.000 0.474 145 R N 5.572 126.050 120.500 -0.037 0.000 2.347 145 R HA 0.224 4.564 4.340 0.000 0.000 0.304 145 R C -0.825 175.469 176.300 -0.010 0.000 1.072 145 R CA -0.026 56.054 56.100 -0.034 0.000 0.980 145 R CB 0.639 30.927 30.300 -0.021 0.000 0.986 145 R HN 0.814 nan 8.270 nan 0.000 0.448 146 Q N 1.613 121.406 119.800 -0.012 0.000 2.702 146 Q HA 0.117 4.457 4.340 0.000 0.000 0.289 146 Q C -1.628 174.369 176.000 -0.006 0.000 0.923 146 Q CA -1.053 54.748 55.803 -0.005 0.000 0.787 146 Q CB 0.629 29.365 28.738 -0.003 0.000 1.476 146 Q HN 0.518 nan 8.270 nan 0.000 0.402 147 D N 0.740 121.138 120.400 -0.003 0.000 2.583 147 D HA 0.132 4.772 4.640 0.000 0.000 0.232 147 D C -1.087 175.210 176.300 -0.005 0.000 1.128 147 D CA 0.735 54.733 54.000 -0.004 0.000 0.859 147 D CB 0.441 41.239 40.800 -0.003 0.000 1.169 147 D HN 0.439 nan 8.370 nan 0.000 0.481 148 L N 4.395 125.614 121.223 -0.006 0.000 2.346 148 L HA 0.577 4.917 4.340 0.000 0.000 0.276 148 L C 0.088 176.953 176.870 -0.009 0.000 1.006 148 L CA -1.091 53.747 54.840 -0.003 0.000 0.817 148 L CB 1.651 43.709 42.059 -0.002 0.000 1.272 148 L HN 0.325 nan 8.230 nan 0.000 0.421 149 R N 2.732 123.226 120.500 -0.010 0.000 2.740 149 R HA 0.611 4.951 4.340 0.000 0.000 0.282 149 R C -1.151 175.125 176.300 -0.040 0.000 0.969 149 R CA -1.056 55.029 56.100 -0.025 0.000 0.918 149 R CB 2.075 32.357 30.300 -0.030 0.000 1.175 149 R HN 0.339 nan 8.270 nan 0.000 0.464 150 L N 1.744 122.930 121.223 -0.062 0.000 2.334 150 L HA 0.506 4.846 4.340 0.000 0.000 0.277 150 L C -0.519 176.252 176.870 -0.163 0.000 1.075 150 L CA -0.519 54.259 54.840 -0.104 0.000 0.804 150 L CB 1.026 43.037 42.059 -0.080 0.000 1.174 150 L HN 0.615 nan 8.230 nan 0.000 0.438 151 I N 3.446 123.831 120.570 -0.308 0.000 2.533 151 I HA 0.418 4.589 4.170 0.000 0.000 0.290 151 I C -0.851 175.016 176.117 -0.417 0.000 1.056 151 I CA -0.377 60.712 61.300 -0.353 0.000 1.057 151 I CB 1.347 39.106 38.000 -0.401 0.000 1.240 151 I HN 0.499 nan 8.210 nan 0.000 0.423 152 R N 6.187 126.554 120.500 -0.222 0.000 2.230 152 R HA 0.266 4.606 4.340 0.000 0.000 0.337 152 R C -0.507 175.741 176.300 -0.088 0.000 1.063 152 R CA -0.470 55.544 56.100 -0.142 0.000 0.935 152 R CB 0.780 31.035 30.300 -0.074 0.000 1.121 152 R HN 0.562 nan 8.270 nan 0.000 0.486 153 E N 3.538 123.714 120.200 -0.040 0.000 2.089 153 E HA 0.053 4.403 4.350 0.000 0.000 0.284 153 E C -0.200 176.471 176.600 0.118 0.000 1.023 153 E CA -0.386 56.076 56.400 0.103 0.000 0.819 153 E CB 0.890 30.802 29.700 0.354 0.000 1.076 153 E HN 0.507 nan 8.360 nan 0.000 0.396 154 T N 1.173 115.778 114.554 0.084 0.000 2.788 154 T HA 0.225 4.575 4.350 0.000 0.000 0.287 154 T C 1.398 176.161 174.700 0.106 0.000 1.007 154 T CA -0.234 61.903 62.100 0.062 0.000 1.005 154 T CB 1.424 70.313 68.868 0.035 0.000 1.012 154 T HN 0.479 nan 8.240 nan 0.000 0.530 155 G N 0.465 109.305 108.800 0.067 0.000 2.440 155 G HA2 -0.206 3.755 3.960 0.000 0.000 0.218 155 G HA3 -0.206 3.755 3.960 0.000 0.000 0.218 155 G C 1.163 176.150 174.900 0.145 0.000 1.154 155 G CA 0.766 45.925 45.100 0.099 0.000 0.767 155 G HN 0.795 nan 8.290 nan 0.000 0.552 156 D N 0.898 121.352 120.400 0.090 0.000 2.117 156 D HA -0.066 4.575 4.640 0.000 0.000 0.198 156 D C 2.092 178.442 176.300 0.084 0.000 0.982 156 D CA 0.919 54.963 54.000 0.074 0.000 0.828 156 D CB -0.316 40.510 40.800 0.042 0.000 0.967 156 D HN 0.150 nan 8.370 nan 0.000 0.464 157 D N -0.207 120.251 120.400 0.098 0.000 2.133 157 D HA -0.196 4.444 4.640 0.000 0.000 0.195 157 D C 1.901 178.287 176.300 0.145 0.000 0.997 157 D CA 0.742 54.805 54.000 0.105 0.000 0.840 157 D CB -0.451 40.418 40.800 0.115 0.000 0.947 157 D HN 0.318 nan 8.370 nan 0.000 0.452 158 Y N 1.398 121.756 120.300 0.096 0.000 2.242 158 Y HA -0.095 4.456 4.550 0.000 0.000 0.291 158 Y C 2.285 178.234 175.900 0.081 0.000 1.137 158 Y CA 1.446 59.618 58.100 0.119 0.000 1.181 158 Y CB -0.005 38.536 38.460 0.136 0.000 0.989 158 Y HN -0.182 nan 8.280 nan 0.000 0.527 159 R N -0.136 120.351 120.500 -0.021 0.000 2.073 159 R HA -0.101 4.239 4.340 0.000 0.000 0.229 159 R C 1.775 178.011 176.300 -0.106 0.000 1.120 159 R CA 1.395 57.433 56.100 -0.104 0.000 0.967 159 R CB -0.197 30.119 30.300 0.026 0.000 0.862 159 R HN 0.365 nan 8.270 nan 0.000 0.436 160 N N -0.209 118.465 118.700 -0.044 0.000 2.376 160 N HA -0.029 4.711 4.740 0.000 0.000 0.177 160 N C 1.318 176.806 175.510 -0.037 0.000 1.024 160 N CA 1.023 54.054 53.050 -0.031 0.000 0.893 160 N CB 0.356 38.840 38.487 -0.005 0.000 0.980 160 N HN 0.178 nan 8.380 nan 0.000 0.439 161 I N -0.562 119.984 120.570 -0.041 0.000 3.746 161 I HA 0.050 4.220 4.170 0.000 0.000 0.262 161 I C 1.686 177.789 176.117 -0.024 0.000 1.153 161 I CA 0.711 62.000 61.300 -0.019 0.000 1.395 161 I CB -1.076 36.928 38.000 0.007 0.000 1.589 161 I HN -0.096 nan 8.210 nan 0.000 0.441 162 T N 2.746 117.279 114.554 -0.035 0.000 2.701 162 T HA -0.036 4.314 4.350 0.000 0.000 0.263 162 T C 2.063 176.691 174.700 -0.120 0.000 1.040 162 T CA 1.132 63.232 62.100 -0.001 0.000 1.147 162 T CB -0.279 68.697 68.868 0.181 0.000 0.865 162 T HN 0.130 nan 8.240 nan 0.000 0.426 163 L N 1.346 122.311 121.223 -0.429 0.000 1.989 163 L HA -0.070 4.271 4.340 0.000 0.000 0.211 163 L C -0.737 176.011 176.870 -0.203 0.000 1.071 163 L CA 1.949 56.535 54.840 -0.423 0.000 0.749 163 L CB -1.320 40.368 42.059 -0.618 0.000 0.890 163 L HN 0.189 nan 8.230 nan 0.000 0.431 164 P HA -0.195 nan 4.420 nan 0.000 0.216 164 P C 1.204 178.472 177.300 -0.054 0.000 1.150 164 P CA 1.591 64.641 63.100 -0.083 0.000 0.837 164 P CB -0.141 31.526 31.700 -0.055 0.000 0.786 165 H N -0.588 118.416 119.070 -0.110 0.000 2.353 165 H HA -0.066 4.490 4.556 0.000 0.000 0.300 165 H C 1.927 177.178 175.328 -0.129 0.000 1.090 165 H CA 1.292 57.284 56.048 -0.094 0.000 1.327 165 H CB -0.940 28.780 29.762 -0.069 0.000 1.383 165 H HN -0.049 nan 8.280 nan 0.000 0.508 166 L N 0.201 121.304 121.223 -0.200 0.000 2.083 166 L HA -0.164 4.176 4.340 0.000 0.000 0.209 166 L C 1.926 178.609 176.870 -0.312 0.000 1.083 166 L CA 1.865 56.494 54.840 -0.352 0.000 0.752 166 L CB -0.209 41.622 42.059 -0.380 0.000 0.899 166 L HN 0.479 nan 8.230 nan 0.000 0.433 167 E N -1.136 118.936 120.200 -0.213 0.000 2.285 167 E HA -0.126 4.224 4.350 0.000 0.000 0.194 167 E C 2.138 178.656 176.600 -0.138 0.000 0.997 167 E CA 0.969 57.280 56.400 -0.147 0.000 0.845 167 E CB 0.144 29.783 29.700 -0.102 0.000 0.782 167 E HN 0.432 nan 8.360 nan 0.000 0.491 168 S N 0.238 115.833 115.700 -0.175 0.000 2.348 168 S HA -0.123 4.347 4.470 0.000 0.000 0.221 168 S C 0.823 175.329 174.600 -0.156 0.000 1.033 168 S CA 1.011 59.118 58.200 -0.156 0.000 1.010 168 S CB 0.046 63.139 63.200 -0.178 0.000 0.891 168 S HN 0.105 nan 8.310 nan 0.000 0.442 169 Q N -0.661 119.004 119.800 -0.225 0.000 2.503 169 Q HA 0.489 4.830 4.340 0.000 0.000 0.268 169 Q C -1.818 174.073 176.000 -0.181 0.000 0.982 169 Q CA -0.310 55.395 55.803 -0.164 0.000 0.907 169 Q CB 1.794 30.456 28.738 -0.127 0.000 1.467 169 Q HN 0.316 nan 8.270 nan 0.000 0.394 170 S N 1.170 116.818 115.700 -0.088 0.000 2.596 170 S HA 0.658 5.129 4.470 0.000 0.000 0.270 170 S C -1.033 173.583 174.600 0.028 0.000 1.155 170 S CA -0.991 57.197 58.200 -0.020 0.000 0.827 170 S CB 0.611 63.832 63.200 0.035 0.000 1.130 170 S HN 0.611 nan 8.310 nan 0.000 0.467 171 L N 2.493 123.736 121.223 0.033 0.000 2.559 171 L HA 0.194 4.534 4.340 0.000 0.000 0.274 171 L C 1.115 178.103 176.870 0.196 0.000 1.205 171 L CA -0.053 54.813 54.840 0.045 0.000 0.907 171 L CB 0.511 42.517 42.059 -0.088 0.000 1.153 171 L HN 0.904 nan 8.230 nan 0.000 0.490 172 S N 4.260 120.066 115.700 0.177 0.000 2.599 172 S HA -0.005 4.465 4.470 0.000 0.000 0.303 172 S C 0.646 175.346 174.600 0.167 0.000 1.267 172 S CA -0.324 57.967 58.200 0.151 0.000 1.055 172 S CB 0.083 63.371 63.200 0.147 0.000 0.790 172 S HN 0.515 nan 8.310 nan 0.000 0.500 173 I N 2.563 123.080 120.570 -0.090 0.000 3.637 173 I HA 0.377 4.547 4.170 0.000 0.000 0.342 173 I C 1.279 176.945 176.117 -0.752 0.000 1.545 173 I CA -0.498 60.520 61.300 -0.470 0.000 1.126 173 I CB 0.244 37.911 38.000 -0.555 0.000 1.375 173 I HN 0.532 nan 8.210 nan 0.000 0.467 174 Q N 2.487 122.110 119.800 -0.294 0.000 2.170 174 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 174 Q C 1.878 177.814 176.000 -0.107 0.000 0.976 174 Q CA 2.478 58.206 55.803 -0.125 0.000 0.858 174 Q CB -0.252 28.524 28.738 0.064 0.000 0.907 174 Q HN 0.847 nan 8.270 nan 0.000 0.433 175 W N -1.135 120.050 121.300 -0.191 0.000 2.402 175 W HA -0.039 4.621 4.660 0.000 0.000 0.286 175 W C 1.235 177.614 176.519 -0.234 0.000 1.221 175 W CA 0.909 58.139 57.345 -0.192 0.000 1.257 175 W CB -0.862 28.455 29.460 -0.239 0.000 1.120 175 W HN -0.017 nan 8.180 nan 0.000 0.551 176 V N 1.368 120.555 119.914 -1.212 0.000 2.358 176 V HA -0.311 3.809 4.120 0.000 0.000 0.246 176 V C 2.357 178.116 176.094 -0.557 0.000 1.047 176 V CA 1.912 63.470 62.300 -1.237 0.000 1.035 176 V CB -1.301 29.570 31.823 -1.587 0.000 0.658 176 V HN 0.140 nan 8.190 nan 0.000 0.452 177 Y N 0.265 120.331 120.300 -0.391 0.000 2.242 177 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 177 Y C 2.681 178.503 175.900 -0.129 0.000 1.137 177 Y CA 0.933 58.910 58.100 -0.205 0.000 1.181 177 Y CB -0.233 38.155 38.460 -0.119 0.000 0.989 177 Y HN 0.313 nan 8.280 nan 0.000 0.527 178 N N 0.578 119.307 118.700 0.048 0.000 2.188 178 N HA -0.137 4.603 4.740 0.000 0.000 0.184 178 N C 1.689 177.211 175.510 0.020 0.000 1.018 178 N CA 1.184 54.263 53.050 0.047 0.000 0.858 178 N CB -0.331 38.195 38.487 0.064 0.000 0.989 178 N HN 0.372 nan 8.380 nan 0.000 0.426 179 I N 0.609 121.168 120.570 -0.018 0.000 2.202 179 I HA -0.201 3.969 4.170 0.000 0.000 0.242 179 I C 1.894 177.988 176.117 -0.039 0.000 1.091 179 I CA 0.847 62.132 61.300 -0.025 0.000 1.368 179 I CB -0.125 37.848 38.000 -0.044 0.000 1.058 179 I HN 0.058 nan 8.210 nan 0.000 0.410 180 L N 0.110 121.297 121.223 -0.060 0.000 2.217 180 L HA -0.152 4.188 4.340 0.000 0.000 0.211 180 L C 1.115 178.039 176.870 0.089 0.000 1.107 180 L CA 0.917 55.742 54.840 -0.025 0.000 0.783 180 L CB -0.407 41.639 42.059 -0.022 0.000 0.919 180 L HN 0.274 nan 8.230 nan 0.000 0.442 181 D N -0.687 119.745 120.400 0.053 0.000 2.363 181 D HA 0.012 4.652 4.640 0.000 0.000 0.214 181 D C 0.412 176.728 176.300 0.027 0.000 1.093 181 D CA 0.034 54.059 54.000 0.043 0.000 0.837 181 D CB 0.324 41.140 40.800 0.026 0.000 0.948 181 D HN -0.029 nan 8.370 nan 0.000 0.507 182 K N 0.072 120.486 120.400 0.024 0.000 3.160 182 K HA -0.216 4.104 4.320 0.000 0.000 0.280 182 K C 0.704 177.311 176.600 0.012 0.000 1.154 182 K CA 0.454 56.748 56.287 0.013 0.000 0.822 182 K CB -2.062 30.441 32.500 0.006 0.000 1.239 182 K HN 0.341 nan 8.250 nan 0.000 0.489 183 K N -0.367 120.044 120.400 0.019 0.000 2.379 183 K HA 0.222 4.542 4.320 0.000 0.000 0.194 183 K C 0.639 177.253 176.600 0.023 0.000 1.031 183 K CA 0.806 57.105 56.287 0.020 0.000 1.037 183 K CB 0.647 33.163 32.500 0.027 0.000 0.824 183 K HN 0.337 nan 8.250 nan 0.000 0.516 184 A N 0.840 123.676 122.820 0.026 0.000 2.549 184 A HA 0.370 4.690 4.320 0.000 0.000 0.297 184 A C -0.873 176.725 177.584 0.023 0.000 1.061 184 A CA -0.576 51.477 52.037 0.026 0.000 0.690 184 A CB 0.979 20.004 19.000 0.041 0.000 1.287 184 A HN 0.325 nan 8.150 nan 0.000 0.402 185 E N -0.588 119.621 120.200 0.015 0.000 2.971 185 E HA -0.313 4.037 4.350 0.000 0.000 0.278 185 E C 1.101 177.707 176.600 0.010 0.000 1.009 185 E CA 0.720 57.128 56.400 0.012 0.000 0.862 185 E CB -1.956 27.759 29.700 0.026 0.000 1.436 185 E HN 1.192 nan 8.360 nan 0.000 0.434 186 A N 1.336 124.159 122.820 0.004 0.000 1.969 186 A HA -0.183 4.137 4.320 0.000 0.000 0.218 186 A C 1.736 179.317 177.584 -0.005 0.000 1.169 186 A CA 1.806 53.842 52.037 -0.002 0.000 0.635 186 A CB -0.287 18.711 19.000 -0.004 0.000 0.810 186 A HN 0.412 nan 8.150 nan 0.000 0.445 187 D N -1.257 119.140 120.400 -0.006 0.000 2.352 187 D HA -0.011 4.629 4.640 0.000 0.000 0.232 187 D C 1.390 177.688 176.300 -0.002 0.000 1.055 187 D CA 0.428 54.423 54.000 -0.008 0.000 0.891 187 D CB -0.196 40.596 40.800 -0.013 0.000 0.897 187 D HN 0.456 nan 8.370 nan 0.000 0.529 188 R N -0.219 120.285 120.500 0.007 0.000 2.335 188 R HA 0.215 4.555 4.340 0.000 0.000 0.210 188 R C 0.102 176.429 176.300 0.046 0.000 0.892 188 R CA -0.511 55.605 56.100 0.026 0.000 1.048 188 R CB 0.516 30.831 30.300 0.026 0.000 1.067 188 R HN 0.125 nan 8.270 nan 0.000 0.524 189 I N 1.739 122.325 120.570 0.026 0.000 2.828 189 I HA -0.129 4.041 4.170 0.000 0.000 0.292 189 I C 1.583 177.725 176.117 0.042 0.000 1.206 189 I CA 0.563 61.878 61.300 0.025 0.000 1.420 189 I CB 0.434 38.422 38.000 -0.019 0.000 1.368 189 I HN -0.062 nan 8.210 nan 0.000 0.556 190 V N 7.352 127.318 119.914 0.087 0.000 2.725 190 V HA 0.054 4.174 4.120 0.000 0.000 0.247 190 V C 0.269 176.457 176.094 0.157 0.000 1.058 190 V CA 0.891 63.252 62.300 0.102 0.000 1.080 190 V CB -0.231 31.683 31.823 0.152 0.000 0.713 190 V HN 0.688 nan 8.190 nan 0.000 0.465 191 F N -0.020 119.905 119.950 -0.042 0.000 2.639 191 F HA 0.529 5.057 4.527 0.000 0.000 0.320 191 F C -1.047 174.638 175.800 -0.191 0.000 1.128 191 F CA -0.841 57.103 58.000 -0.094 0.000 1.037 191 F CB 1.384 40.342 39.000 -0.072 0.000 1.288 191 F HN -0.066 nan 8.300 nan 0.000 0.463 192 E N 4.205 123.754 120.200 -1.084 0.000 2.210 192 E HA 0.282 4.632 4.350 0.000 0.000 0.266 192 E C -1.661 174.185 176.600 -1.256 0.000 0.883 192 E CA -0.855 54.969 56.400 -0.960 0.000 0.761 192 E CB 1.340 30.784 29.700 -0.426 0.000 1.156 192 E HN 0.562 nan 8.360 nan 0.000 0.412 193 N N 5.614 123.749 118.700 -0.942 0.000 2.485 193 N HA 0.216 4.956 4.740 0.000 0.000 0.243 193 N C -2.051 173.363 175.510 -0.160 0.000 0.987 193 N CA -2.263 50.527 53.050 -0.432 0.000 0.940 193 N CB 1.433 39.804 38.487 -0.193 0.000 1.122 193 N HN 0.331 nan 8.380 nan 0.000 0.509 194 P HA 0.040 nan 4.420 nan 0.000 0.245 194 P C -0.353 176.837 177.300 -0.184 0.000 1.212 194 P CA -0.013 62.987 63.100 -0.167 0.000 0.774 194 P CB 0.049 31.643 31.700 -0.176 0.000 0.999 195 D N 1.659 122.027 120.400 -0.052 0.000 2.472 195 D HA -0.016 4.624 4.640 0.000 0.000 0.248 195 D C -1.164 175.133 176.300 -0.005 0.000 1.174 195 D CA -1.268 52.723 54.000 -0.015 0.000 0.883 195 D CB 0.730 41.561 40.800 0.052 0.000 1.149 195 D HN -0.008 nan 8.370 nan 0.000 0.488 196 P HA -0.170 nan 4.420 nan 0.000 0.216 196 P C 0.966 178.320 177.300 0.090 0.000 1.150 196 P CA 0.859 63.954 63.100 -0.008 0.000 0.843 196 P CB 0.222 31.909 31.700 -0.022 0.000 0.787 197 S N -1.936 113.815 115.700 0.085 0.000 2.427 197 S HA -0.016 4.454 4.470 0.000 0.000 0.224 197 S C 1.126 175.813 174.600 0.146 0.000 1.047 197 S CA 0.788 59.052 58.200 0.108 0.000 0.953 197 S CB -0.465 62.781 63.200 0.077 0.000 0.824 197 S HN -0.020 nan 8.310 nan 0.000 0.502 198 D N 0.710 121.200 120.400 0.151 0.000 2.431 198 D HA 0.315 4.955 4.640 0.000 0.000 0.213 198 D C 0.504 176.963 176.300 0.265 0.000 1.130 198 D CA 0.075 54.185 54.000 0.183 0.000 0.834 198 D CB 0.649 41.538 40.800 0.147 0.000 0.985 198 D HN 0.386 nan 8.370 nan 0.000 0.504 199 G N 0.242 109.210 108.800 0.280 0.000 2.552 199 G HA2 0.634 4.594 3.960 0.000 0.000 0.318 199 G HA3 0.634 4.594 3.960 0.000 0.000 0.318 199 G C -0.590 174.592 174.900 0.469 0.000 1.240 199 G CA -0.664 44.637 45.100 0.334 0.000 1.002 199 G HN 0.105 nan 8.290 nan 0.000 0.493 200 F N -2.874 117.187 119.950 0.185 0.000 2.877 200 F HA 0.708 5.235 4.527 0.000 0.000 0.319 200 F C -1.465 174.311 175.800 -0.039 0.000 1.174 200 F CA -1.430 56.599 58.000 0.049 0.000 0.903 200 F CB 1.480 40.542 39.000 0.102 0.000 1.357 200 F HN 0.440 nan 8.300 nan 0.000 0.472 201 V N 2.251 122.180 119.914 0.025 0.000 2.483 201 V HA 0.488 4.608 4.120 0.000 0.000 0.297 201 V C -1.166 175.043 176.094 0.193 0.000 1.027 201 V CA -0.562 61.708 62.300 -0.051 0.000 0.855 201 V CB 1.533 33.276 31.823 -0.132 0.000 0.995 201 V HN 0.773 nan 8.190 nan 0.000 0.424 202 L N 7.651 129.002 121.223 0.213 0.000 2.257 202 L HA 0.648 4.989 4.340 0.000 0.000 0.290 202 L C -0.338 176.619 176.870 0.146 0.000 1.044 202 L CA 0.092 55.071 54.840 0.232 0.000 0.810 202 L CB 0.688 42.919 42.059 0.286 0.000 1.193 202 L HN 0.607 nan 8.230 nan 0.000 0.425 203 I N 3.004 123.656 120.570 0.137 0.000 2.846 203 I HA 0.658 4.828 4.170 0.000 0.000 0.307 203 I C -2.644 173.592 176.117 0.199 0.000 1.053 203 I CA -2.883 58.504 61.300 0.145 0.000 1.050 203 I CB 1.212 39.276 38.000 0.107 0.000 1.239 203 I HN 0.340 nan 8.210 nan 0.000 0.439 204 P HA 0.022 nan 4.420 nan 0.000 0.262 204 P C -0.292 177.145 177.300 0.229 0.000 1.182 204 P CA 0.348 63.668 63.100 0.366 0.000 0.761 204 P CB 0.350 32.250 31.700 0.334 0.000 0.795 205 D N 2.396 122.940 120.400 0.240 0.000 2.400 205 D HA -0.039 4.601 4.640 0.000 0.000 0.238 205 D C 1.327 177.623 176.300 -0.007 0.000 1.157 205 D CA -0.079 53.943 54.000 0.036 0.000 0.889 205 D CB 0.835 41.546 40.800 -0.147 0.000 1.199 205 D HN 0.298 nan 8.370 nan 0.000 0.436 206 L N 3.521 124.658 121.223 -0.143 0.000 2.127 206 L HA -0.185 4.155 4.340 0.000 0.000 0.211 206 L C 2.076 178.888 176.870 -0.098 0.000 1.089 206 L CA 1.410 56.160 54.840 -0.151 0.000 0.757 206 L CB -0.040 41.862 42.059 -0.261 0.000 0.899 206 L HN 0.369 nan 8.230 nan 0.000 0.434 207 K N -1.053 119.274 120.400 -0.122 0.000 2.362 207 K HA -0.147 4.173 4.320 0.000 0.000 0.200 207 K C 0.086 176.751 176.600 0.108 0.000 1.046 207 K CA 0.446 56.707 56.287 -0.045 0.000 0.952 207 K CB -0.100 32.331 32.500 -0.115 0.000 0.753 207 K HN 0.300 nan 8.250 nan 0.000 0.466 208 W N 2.964 124.212 121.300 -0.086 0.000 2.338 208 W HA 0.106 4.766 4.660 0.000 0.000 0.307 208 W C 0.485 176.968 176.519 -0.060 0.000 1.167 208 W CA -1.583 55.737 57.345 -0.041 0.000 1.208 208 W CB 0.428 29.897 29.460 0.014 0.000 1.228 208 W HN 0.049 nan 8.180 nan 0.000 0.499 209 N N 3.490 122.078 118.700 -0.187 0.000 2.383 209 N HA -0.112 4.628 4.740 0.000 0.000 0.192 209 N C 0.263 175.408 175.510 -0.609 0.000 1.141 209 N CA 0.663 53.520 53.050 -0.323 0.000 0.851 209 N CB -0.166 38.213 38.487 -0.180 0.000 0.976 209 N HN 0.792 nan 8.380 nan 0.000 0.465 210 Q N -1.846 117.129 119.800 -1.375 0.000 2.452 210 Q HA -0.203 4.138 4.340 0.000 0.000 0.248 210 Q C 0.137 175.729 176.000 -0.680 0.000 0.874 210 Q CA 1.041 55.886 55.803 -1.597 0.000 1.208 210 Q CB -1.114 27.013 28.738 -1.017 0.000 1.569 210 Q HN 0.380 nan 8.270 nan 0.000 0.579 211 Q N -0.062 119.505 119.800 -0.388 0.000 2.402 211 Q HA 0.046 4.387 4.340 0.000 0.000 0.206 211 Q C 0.783 176.772 176.000 -0.018 0.000 0.919 211 Q CA 1.054 56.766 55.803 -0.153 0.000 0.923 211 Q CB 0.519 29.186 28.738 -0.118 0.000 1.048 211 Q HN 0.627 nan 8.270 nan 0.000 0.515 212 Q N -1.210 118.646 119.800 0.093 0.000 2.522 212 Q HA 0.242 4.582 4.340 0.000 0.000 0.285 212 Q C -0.162 176.013 176.000 0.291 0.000 0.982 212 Q CA -0.443 55.456 55.803 0.160 0.000 0.805 212 Q CB 0.474 29.273 28.738 0.101 0.000 1.457 212 Q HN 0.079 nan 8.270 nan 0.000 0.394 213 L N 0.525 121.852 121.223 0.174 0.000 2.509 213 L HA 0.059 4.400 4.340 0.000 0.000 0.222 213 L C 0.624 177.491 176.870 -0.005 0.000 1.123 213 L CA 0.581 55.474 54.840 0.089 0.000 0.856 213 L CB -0.041 42.058 42.059 0.067 0.000 0.985 213 L HN 0.614 nan 8.230 nan 0.000 0.456 214 D N 0.623 121.035 120.400 0.019 0.000 2.178 214 D HA -0.178 4.462 4.640 0.000 0.000 0.201 214 D C 0.850 177.067 176.300 -0.139 0.000 0.980 214 D CA 1.252 55.245 54.000 -0.012 0.000 0.842 214 D CB -0.051 40.760 40.800 0.018 0.000 0.948 214 D HN 0.419 nan 8.370 nan 0.000 0.472 215 D N 0.349 120.572 120.400 -0.295 0.000 2.772 215 D HA 0.024 4.665 4.640 0.000 0.000 0.272 215 D C 0.210 176.069 176.300 -0.736 0.000 1.314 215 D CA -0.561 52.987 54.000 -0.754 0.000 0.835 215 D CB -0.820 39.308 40.800 -1.120 0.000 1.080 215 D HN 0.170 nan 8.370 nan 0.000 0.482 216 L N 1.020 121.804 121.223 -0.730 0.000 2.640 216 L HA 0.070 4.410 4.340 0.000 0.000 0.280 216 L C -1.178 175.169 176.870 -0.872 0.000 1.229 216 L CA 0.430 54.457 54.840 -1.355 0.000 0.919 216 L CB 0.116 41.667 42.059 -0.846 0.000 1.168 216 L HN 0.226 nan 8.230 nan 0.000 0.496 217 Y N 5.505 125.115 120.300 -1.151 0.000 2.315 217 Y HA 0.521 5.071 4.550 0.000 0.000 0.324 217 Y C -1.268 174.559 175.900 -0.122 0.000 1.062 217 Y CA -1.107 56.811 58.100 -0.303 0.000 1.159 217 Y CB 1.188 39.638 38.460 -0.017 0.000 1.145 217 Y HN 0.518 nan 8.280 nan 0.000 0.442 218 L N 5.803 127.206 121.223 0.300 0.000 2.323 218 L HA 0.639 4.979 4.340 0.000 0.000 0.265 218 L C -1.217 175.843 176.870 0.317 0.000 1.012 218 L CA -0.830 54.168 54.840 0.264 0.000 0.820 218 L CB 2.247 44.367 42.059 0.101 0.000 1.334 218 L HN 0.576 nan 8.230 nan 0.000 0.427 219 I N 0.978 121.671 120.570 0.205 0.000 2.608 219 I HA 0.762 4.932 4.170 0.000 0.000 0.295 219 I C -0.771 175.438 176.117 0.153 0.000 1.049 219 I CA -0.300 61.097 61.300 0.161 0.000 1.063 219 I CB 1.933 39.962 38.000 0.047 0.000 1.248 219 I HN 0.607 nan 8.210 nan 0.000 0.424 220 A N 8.072 131.011 122.820 0.198 0.000 2.258 220 A HA 0.723 5.043 4.320 0.000 0.000 0.316 220 A C -0.918 176.786 177.584 0.200 0.000 1.279 220 A CA -0.493 51.673 52.037 0.215 0.000 0.876 220 A CB 0.233 19.282 19.000 0.082 0.000 1.170 220 A HN 0.496 nan 8.150 nan 0.000 0.520 221 I N 3.306 123.993 120.570 0.195 0.000 2.330 221 I HA 0.209 4.379 4.170 0.000 0.000 0.289 221 I C 0.765 176.987 176.117 0.175 0.000 1.001 221 I CA -0.437 60.938 61.300 0.124 0.000 1.193 221 I CB 0.527 38.473 38.000 -0.090 0.000 1.345 221 I HN 0.825 nan 8.210 nan 0.000 0.461 222 C N 4.859 124.305 119.300 0.245 0.000 2.676 222 C HA 0.185 4.645 4.460 0.000 0.000 0.416 222 C C 1.844 176.993 174.990 0.265 0.000 1.299 222 C CA -0.315 58.858 59.018 0.258 0.000 2.048 222 C CB 0.303 28.151 27.740 0.181 0.000 2.713 222 C HN 0.781 nan 8.230 nan 0.000 0.624 223 H N 0.590 119.801 119.070 0.235 0.000 2.395 223 H HA 0.078 4.634 4.556 0.000 0.000 0.299 223 H C 1.331 176.764 175.328 0.176 0.000 1.070 223 H CA 1.283 57.439 56.048 0.180 0.000 1.356 223 H CB -0.070 29.753 29.762 0.103 0.000 1.401 223 H HN 0.677 nan 8.280 nan 0.000 0.524 224 R N 2.001 122.650 120.500 0.248 0.000 2.538 224 R HA 0.008 4.348 4.340 0.000 0.000 0.282 224 R C -0.158 176.155 176.300 0.022 0.000 1.009 224 R CA 0.068 56.247 56.100 0.132 0.000 1.063 224 R CB 0.441 30.808 30.300 0.111 0.000 0.945 224 R HN 0.212 nan 8.270 nan 0.000 0.414 225 R N 1.881 122.405 120.500 0.040 0.000 2.532 225 R HA 0.280 4.620 4.340 0.000 0.000 0.272 225 R C 0.687 176.959 176.300 -0.047 0.000 1.032 225 R CA 0.195 56.284 56.100 -0.019 0.000 1.089 225 R CB 1.297 31.666 30.300 0.116 0.000 1.098 225 R HN 0.966 nan 8.270 nan 0.000 0.526 226 G N 1.150 109.911 108.800 -0.065 0.000 2.157 226 G HA2 -0.229 3.731 3.960 0.000 0.000 0.239 226 G HA3 -0.229 3.731 3.960 0.000 0.000 0.239 226 G C 0.103 174.986 174.900 -0.029 0.000 0.982 226 G CA -0.456 44.640 45.100 -0.006 0.000 0.650 226 G HN 0.518 nan 8.290 nan 0.000 0.527 227 I N 1.395 121.888 120.570 -0.129 0.000 2.268 227 I HA 0.276 4.446 4.170 0.000 0.000 0.290 227 I C 1.783 177.857 176.117 -0.072 0.000 1.125 227 I CA -0.648 60.568 61.300 -0.141 0.000 1.236 227 I CB 0.526 38.370 38.000 -0.260 0.000 1.469 227 I HN 0.067 nan 8.210 nan 0.000 0.512 228 R N 2.492 123.020 120.500 0.045 0.000 2.081 228 R HA -0.062 4.279 4.340 0.000 0.000 0.235 228 R C 0.751 177.172 176.300 0.202 0.000 1.131 228 R CA 1.235 57.452 56.100 0.196 0.000 0.960 228 R CB 0.012 30.468 30.300 0.260 0.000 0.856 228 R HN 0.761 nan 8.270 nan 0.000 0.436 229 S N -2.460 113.303 115.700 0.104 0.000 2.683 229 S HA 0.086 4.557 4.470 0.000 0.000 0.269 229 S C 0.424 174.969 174.600 -0.090 0.000 1.165 229 S CA -0.888 57.340 58.200 0.047 0.000 0.840 229 S CB 0.383 63.725 63.200 0.236 0.000 1.169 229 S HN -0.058 nan 8.310 nan 0.000 0.490 230 L N 1.647 122.771 121.223 -0.165 0.000 2.082 230 L HA -0.179 4.161 4.340 0.000 0.000 0.223 230 L C 2.766 179.391 176.870 -0.409 0.000 1.086 230 L CA 2.168 56.749 54.840 -0.432 0.000 0.793 230 L CB -0.931 40.747 42.059 -0.635 0.000 0.896 230 L HN 0.750 nan 8.230 nan 0.000 0.441 231 R N -0.854 119.435 120.500 -0.352 0.000 2.189 231 R HA -0.098 4.242 4.340 0.000 0.000 0.223 231 R C 1.305 177.518 176.300 -0.144 0.000 1.092 231 R CA 1.120 56.992 56.100 -0.380 0.000 0.989 231 R CB -0.478 29.272 30.300 -0.917 0.000 0.876 231 R HN 0.497 nan 8.270 nan 0.000 0.457 232 D N 0.679 121.038 120.400 -0.069 0.000 2.355 232 D HA 0.044 4.685 4.640 0.000 0.000 0.218 232 D C 0.481 176.808 176.300 0.046 0.000 1.004 232 D CA 0.384 54.397 54.000 0.020 0.000 0.880 232 D CB 0.201 41.009 40.800 0.012 0.000 0.911 232 D HN 0.120 nan 8.370 nan 0.000 0.528 233 L N 1.221 122.435 121.223 -0.016 0.000 2.360 233 L HA 0.183 4.523 4.340 0.000 0.000 0.276 233 L C 1.055 178.076 176.870 0.252 0.000 1.121 233 L CA 0.014 54.904 54.840 0.084 0.000 0.845 233 L CB 1.009 43.006 42.059 -0.103 0.000 1.143 233 L HN -0.051 nan 8.230 nan 0.000 0.452 234 T N -0.468 114.312 114.554 0.378 0.000 2.831 234 T HA 0.456 4.807 4.350 0.000 0.000 0.287 234 T C -2.293 172.475 174.700 0.114 0.000 1.070 234 T CA -1.805 60.402 62.100 0.179 0.000 1.010 234 T CB 1.920 70.838 68.868 0.082 0.000 1.264 234 T HN 0.180 nan 8.240 nan 0.000 0.532 235 P HA -0.056 nan 4.420 nan 0.000 0.219 235 P C 1.253 178.545 177.300 -0.013 0.000 1.146 235 P CA 1.122 64.241 63.100 0.031 0.000 0.808 235 P CB -0.095 31.616 31.700 0.020 0.000 0.779 236 E N -1.309 118.832 120.200 -0.099 0.000 2.347 236 E HA -0.198 4.152 4.350 0.000 0.000 0.196 236 E C 1.124 177.622 176.600 -0.170 0.000 1.008 236 E CA 0.824 57.131 56.400 -0.155 0.000 0.852 236 E CB -0.770 28.797 29.700 -0.221 0.000 0.783 236 E HN 0.382 nan 8.360 nan 0.000 0.505 237 H N 0.308 119.392 119.070 0.024 0.000 2.547 237 H HA 0.148 4.704 4.556 0.000 0.000 0.266 237 H C 1.831 177.167 175.328 0.013 0.000 0.988 237 H CA 0.322 56.380 56.048 0.017 0.000 1.147 237 H CB 0.269 30.034 29.762 0.004 0.000 1.365 237 H HN 0.256 nan 8.280 nan 0.000 0.589 238 L N 0.680 121.962 121.223 0.098 0.000 2.027 238 L HA -0.083 4.257 4.340 0.000 0.000 0.206 238 L C -0.352 176.549 176.870 0.052 0.000 1.074 238 L CA 1.048 55.925 54.840 0.062 0.000 0.745 238 L CB -1.241 40.844 42.059 0.044 0.000 0.898 238 L HN 0.191 nan 8.230 nan 0.000 0.433 239 P HA -0.218 nan 4.420 nan 0.000 0.215 239 P C 1.715 179.068 177.300 0.089 0.000 1.153 239 P CA 1.178 64.320 63.100 0.071 0.000 0.853 239 P CB 0.002 31.744 31.700 0.071 0.000 0.788 240 L N -0.794 120.493 121.223 0.106 0.000 2.012 240 L HA -0.154 4.186 4.340 0.000 0.000 0.210 240 L C 2.127 179.031 176.870 0.056 0.000 1.073 240 L CA 1.916 56.828 54.840 0.121 0.000 0.748 240 L CB -1.478 40.667 42.059 0.143 0.000 0.891 240 L HN -0.124 nan 8.230 nan 0.000 0.431 241 L N -0.962 120.273 121.223 0.022 0.000 2.201 241 L HA -0.127 4.213 4.340 0.000 0.000 0.212 241 L C 2.732 179.543 176.870 -0.098 0.000 1.105 241 L CA 1.019 55.832 54.840 -0.045 0.000 0.775 241 L CB -0.430 41.608 42.059 -0.036 0.000 0.913 241 L HN 0.252 nan 8.230 nan 0.000 0.440 242 R N -0.357 120.091 120.500 -0.088 0.000 2.075 242 R HA -0.064 4.276 4.340 0.000 0.000 0.226 242 R C 2.144 178.348 176.300 -0.160 0.000 1.114 242 R CA 1.031 57.002 56.100 -0.213 0.000 0.972 242 R CB -0.257 29.971 30.300 -0.120 0.000 0.869 242 R HN 0.336 nan 8.270 nan 0.000 0.437 243 N N 1.048 119.764 118.700 0.027 0.000 2.069 243 N HA -0.169 4.571 4.740 0.000 0.000 0.191 243 N C 1.827 177.381 175.510 0.073 0.000 1.031 243 N CA 1.397 54.556 53.050 0.181 0.000 0.852 243 N CB -0.245 38.437 38.487 0.326 0.000 1.018 243 N HN 0.194 nan 8.380 nan 0.000 0.423 244 I N 0.380 120.818 120.570 -0.221 0.000 2.179 244 I HA -0.251 3.920 4.170 0.000 0.000 0.242 244 I C 2.244 178.284 176.117 -0.128 0.000 1.088 244 I CA 0.646 61.589 61.300 -0.596 0.000 1.357 244 I CB -0.244 37.480 38.000 -0.459 0.000 1.051 244 I HN 0.073 nan 8.210 nan 0.000 0.409 245 L N 0.523 121.689 121.223 -0.095 0.000 1.970 245 L HA -0.284 4.056 4.340 0.000 0.000 0.212 245 L C 2.489 179.432 176.870 0.121 0.000 1.071 245 L CA 2.161 56.977 54.840 -0.041 0.000 0.751 245 L CB -0.771 41.148 42.059 -0.233 0.000 0.889 245 L HN 0.237 nan 8.230 nan 0.000 0.432 246 H N -1.879 117.242 119.070 0.085 0.000 2.294 246 H HA -0.050 4.506 4.556 0.000 0.000 0.306 246 H C 2.207 177.575 175.328 0.066 0.000 1.065 246 H CA 1.073 57.168 56.048 0.078 0.000 1.343 246 H CB 0.043 29.845 29.762 0.067 0.000 1.396 246 H HN 0.431 nan 8.280 nan 0.000 0.506 247 Q N 0.308 120.245 119.800 0.227 0.000 2.124 247 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 247 Q C 2.626 178.629 176.000 0.005 0.000 0.977 247 Q CA 1.073 56.919 55.803 0.071 0.000 0.850 247 Q CB -0.161 28.731 28.738 0.256 0.000 0.901 247 Q HN 0.516 nan 8.270 nan 0.000 0.429 248 G N 0.916 109.828 108.800 0.187 0.000 2.459 248 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 248 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 248 G C 1.277 176.180 174.900 0.005 0.000 1.183 248 G CA 0.801 45.920 45.100 0.031 0.000 0.776 248 G HN 0.289 nan 8.290 nan 0.000 0.552 249 Q N -0.286 119.650 119.800 0.226 0.000 2.020 249 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 249 Q C 2.616 178.667 176.000 0.084 0.000 0.982 249 Q CA 1.465 57.402 55.803 0.224 0.000 0.838 249 Q CB -0.126 28.761 28.738 0.248 0.000 0.899 249 Q HN 0.398 nan 8.270 nan 0.000 0.423 250 E N 0.454 120.670 120.200 0.028 0.000 2.160 250 E HA -0.169 4.181 4.350 0.000 0.000 0.195 250 E C 1.666 178.207 176.600 -0.098 0.000 0.991 250 E CA 1.155 57.533 56.400 -0.036 0.000 0.810 250 E CB -0.181 29.483 29.700 -0.061 0.000 0.742 250 E HN 0.394 nan 8.360 nan 0.000 0.466 251 A N 0.217 122.929 122.820 -0.181 0.000 1.898 251 A HA -0.121 4.200 4.320 0.000 0.000 0.216 251 A C 2.171 179.726 177.584 -0.049 0.000 1.181 251 A CA 1.080 53.006 52.037 -0.184 0.000 0.620 251 A CB -0.492 18.352 19.000 -0.259 0.000 0.819 251 A HN 0.221 nan 8.150 nan 0.000 0.442 252 I N -0.539 120.043 120.570 0.020 0.000 2.493 252 I HA -0.187 3.984 4.170 0.000 0.000 0.254 252 I C 2.307 178.505 176.117 0.134 0.000 1.160 252 I CA 0.774 62.173 61.300 0.166 0.000 1.445 252 I CB -0.123 37.990 38.000 0.188 0.000 1.086 252 I HN 0.413 nan 8.210 nan 0.000 0.433 253 L N 0.607 121.865 121.223 0.058 0.000 2.056 253 L HA -0.202 4.138 4.340 0.000 0.000 0.207 253 L C 2.416 179.289 176.870 0.005 0.000 1.078 253 L CA 1.832 56.692 54.840 0.035 0.000 0.749 253 L CB -0.718 41.354 42.059 0.021 0.000 0.901 253 L HN 0.184 nan 8.230 nan 0.000 0.433 254 Q N -0.021 119.764 119.800 -0.025 0.000 2.016 254 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 254 Q C 2.448 178.398 176.000 -0.083 0.000 0.978 254 Q CA 2.107 57.882 55.803 -0.045 0.000 0.833 254 Q CB -0.347 28.360 28.738 -0.051 0.000 0.895 254 Q HN 0.419 nan 8.270 nan 0.000 0.427 255 R N -1.034 119.366 120.500 -0.166 0.000 2.073 255 R HA -0.043 4.297 4.340 0.000 0.000 0.229 255 R C 1.115 177.159 176.300 -0.427 0.000 1.120 255 R CA 1.757 57.625 56.100 -0.387 0.000 0.967 255 R CB -0.337 29.549 30.300 -0.690 0.000 0.862 255 R HN 0.503 nan 8.270 nan 0.000 0.436 256 Y N -0.651 119.678 120.300 0.050 0.000 2.500 256 Y HA 0.418 4.968 4.550 0.000 0.000 0.246 256 Y C 0.026 175.937 175.900 0.018 0.000 1.146 256 Y CA -0.483 57.652 58.100 0.057 0.000 1.230 256 Y CB 0.575 39.088 38.460 0.089 0.000 1.214 256 Y HN -0.124 nan 8.280 nan 0.000 0.526 257 R N 0.291 120.851 120.500 0.100 0.000 3.651 257 R HA -0.218 4.123 4.340 0.000 0.000 0.292 257 R C -0.256 176.042 176.300 -0.004 0.000 1.161 257 R CA 0.765 56.888 56.100 0.038 0.000 0.787 257 R CB -1.901 28.416 30.300 0.029 0.000 1.249 257 R HN 0.419 nan 8.270 nan 0.000 0.476 258 M N 1.158 120.768 119.600 0.017 0.000 2.205 258 M HA 0.275 4.755 4.480 0.000 0.000 0.344 258 M C -0.082 176.174 176.300 -0.074 0.000 1.085 258 M CA -0.366 54.873 55.300 -0.103 0.000 1.001 258 M CB 1.160 33.745 32.600 -0.025 0.000 1.626 258 M HN -0.047 nan 8.290 nan 0.000 0.442 259 K N 2.108 122.403 120.400 -0.174 0.000 2.138 259 K HA 0.305 4.626 4.320 0.000 0.000 0.251 259 K C 1.175 177.864 176.600 0.148 0.000 1.015 259 K CA 0.087 56.392 56.287 0.030 0.000 0.917 259 K CB 0.655 33.211 32.500 0.093 0.000 1.021 259 K HN 0.933 nan 8.250 nan 0.000 0.485 260 G N 1.169 110.054 108.800 0.141 0.000 2.432 260 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 260 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 260 G C 0.852 175.841 174.900 0.148 0.000 1.135 260 G CA 1.035 46.222 45.100 0.146 0.000 0.767 260 G HN 0.831 nan 8.290 nan 0.000 0.550 261 D N -0.406 120.094 120.400 0.167 0.000 2.349 261 D HA 0.008 4.648 4.640 0.000 0.000 0.224 261 D C 1.002 177.345 176.300 0.072 0.000 1.029 261 D CA 0.235 54.297 54.000 0.104 0.000 0.879 261 D CB -0.555 40.281 40.800 0.059 0.000 0.906 261 D HN 0.356 nan 8.370 nan 0.000 0.528 262 H N -0.537 118.557 119.070 0.039 0.000 2.517 262 H HA 0.440 4.996 4.556 0.000 0.000 0.282 262 H C -0.181 175.168 175.328 0.036 0.000 1.023 262 H CA -0.187 55.883 56.048 0.035 0.000 1.169 262 H CB 0.241 30.027 29.762 0.040 0.000 1.454 262 H HN 0.083 nan 8.280 nan 0.000 0.556 263 L N 0.537 121.844 121.223 0.138 0.000 2.386 263 L HA 0.455 4.795 4.340 0.000 0.000 0.271 263 L C -0.039 176.860 176.870 0.048 0.000 0.993 263 L CA -0.849 54.054 54.840 0.106 0.000 0.819 263 L CB 2.689 44.838 42.059 0.149 0.000 1.294 263 L HN 0.018 nan 8.230 nan 0.000 0.414 264 R N 2.573 123.099 120.500 0.043 0.000 2.215 264 R HA 0.573 4.913 4.340 0.000 0.000 0.336 264 R C -1.507 174.849 176.300 0.094 0.000 0.996 264 R CA -0.437 55.691 56.100 0.047 0.000 0.847 264 R CB 1.170 31.479 30.300 0.015 0.000 1.127 264 R HN 0.417 nan 8.270 nan 0.000 0.465 265 V N 6.786 126.687 119.914 -0.021 0.000 2.384 265 V HA 0.483 4.603 4.120 0.000 0.000 0.287 265 V C -0.992 175.078 176.094 -0.040 0.000 1.020 265 V CA -0.648 61.465 62.300 -0.312 0.000 0.850 265 V CB 0.796 32.262 31.823 -0.596 0.000 0.987 265 V HN 0.806 nan 8.190 nan 0.000 0.436 266 Y N 2.943 123.126 120.300 -0.195 0.000 2.677 266 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 266 Y C -1.629 174.331 175.900 0.100 0.000 1.196 266 Y CA -1.551 56.521 58.100 -0.047 0.000 1.059 266 Y CB 1.324 39.760 38.460 -0.040 0.000 1.315 266 Y HN 0.380 nan 8.280 nan 0.000 0.455 267 L N 2.628 123.992 121.223 0.235 0.000 2.334 267 L HA 0.495 4.835 4.340 0.000 0.000 0.272 267 L C -0.257 176.844 176.870 0.386 0.000 1.020 267 L CA -0.916 54.056 54.840 0.220 0.000 0.812 267 L CB 1.474 43.561 42.059 0.046 0.000 1.264 267 L HN 0.736 nan 8.230 nan 0.000 0.439 268 H N 0.930 120.070 119.070 0.116 0.000 2.548 268 H HA 0.180 4.736 4.556 0.000 0.000 0.331 268 H C -1.415 173.963 175.328 0.082 0.000 1.093 268 H CA -0.358 55.750 56.048 0.100 0.000 1.367 268 H CB 1.576 31.362 29.762 0.041 0.000 1.455 268 H HN 0.379 nan 8.280 nan 0.000 0.519 269 Y N 3.638 123.976 120.300 0.063 0.000 2.393 269 Y HA 0.151 4.702 4.550 0.000 0.000 0.341 269 Y C -0.324 175.471 175.900 -0.174 0.000 0.988 269 Y CA -1.070 56.968 58.100 -0.102 0.000 1.078 269 Y CB 0.673 38.998 38.460 -0.225 0.000 1.203 269 Y HN 0.595 nan 8.280 nan 0.000 0.453 270 L N 6.978 127.288 121.223 -1.521 0.000 3.423 270 L HA -0.156 4.185 4.340 0.000 0.000 0.671 270 L C -2.561 174.045 176.870 -0.439 0.000 1.083 270 L CA 0.069 54.336 54.840 -0.956 0.000 1.201 270 L CB -0.874 40.596 42.059 -0.982 0.000 1.578 270 L HN 0.536 nan 8.230 nan 0.000 0.839 271 P HA 0.209 nan 4.420 nan 0.000 0.279 271 P C 0.609 177.658 177.300 -0.419 0.000 1.252 271 P CA -0.436 62.509 63.100 -0.258 0.000 0.811 271 P CB 1.085 32.608 31.700 -0.295 0.000 1.035 272 S N -0.158 115.405 115.700 -0.229 0.000 2.436 272 S HA 0.009 4.480 4.470 0.000 0.000 0.228 272 S C 0.106 174.304 174.600 -0.670 0.000 1.014 272 S CA 1.112 59.050 58.200 -0.437 0.000 0.950 272 S CB -0.595 62.347 63.200 -0.429 0.000 0.784 272 S HN 0.492 nan 8.310 nan 0.000 0.504 273 Y N -0.771 119.492 120.300 -0.062 0.000 2.391 273 Y HA 0.402 4.953 4.550 0.000 0.000 0.341 273 Y C -0.785 175.082 175.900 -0.056 0.000 0.965 273 Y CA -1.116 57.012 58.100 0.048 0.000 1.067 273 Y CB 0.961 39.567 38.460 0.242 0.000 1.199 273 Y HN -0.018 nan 8.280 nan 0.000 0.450 274 Y N 2.281 122.721 120.300 0.233 0.000 2.880 274 Y HA 0.216 4.766 4.550 0.000 0.000 0.386 274 Y C -0.135 175.868 175.900 0.172 0.000 1.172 274 Y CA -0.300 57.890 58.100 0.150 0.000 1.770 274 Y CB -0.091 38.416 38.460 0.079 0.000 1.809 274 Y HN 0.583 nan 8.280 nan 0.000 0.472 275 H N -0.038 119.125 119.070 0.156 0.000 2.934 275 H HA 0.329 4.885 4.556 0.000 0.000 0.340 275 H C -1.216 174.203 175.328 0.150 0.000 1.008 275 H CA -1.281 54.825 56.048 0.096 0.000 1.317 275 H CB 1.028 30.780 29.762 -0.017 0.000 1.670 275 H HN 0.293 nan 8.280 nan 0.000 0.516 276 L N 6.996 128.290 121.223 0.118 0.000 2.578 276 L HA 0.100 4.440 4.340 0.000 0.000 0.279 276 L C -0.599 176.376 176.870 0.174 0.000 1.227 276 L CA 0.833 55.684 54.840 0.018 0.000 0.900 276 L CB -0.139 41.859 42.059 -0.101 0.000 1.144 276 L HN 0.757 nan 8.230 nan 0.000 0.496 277 H N 2.877 121.973 119.070 0.044 0.000 3.046 277 H HA 0.516 5.072 4.556 0.000 0.000 0.363 277 H C -1.513 173.801 175.328 -0.024 0.000 1.203 277 H CA -1.131 54.924 56.048 0.012 0.000 1.169 277 H CB 0.657 30.413 29.762 -0.010 0.000 1.851 277 H HN 0.328 nan 8.280 nan 0.000 0.546 278 V N 2.852 122.805 119.914 0.064 0.000 2.435 278 V HA 0.187 4.307 4.120 0.000 0.000 0.290 278 V C 0.306 176.413 176.094 0.021 0.000 1.030 278 V CA -0.698 61.609 62.300 0.012 0.000 0.881 278 V CB 1.290 33.115 31.823 0.003 0.000 0.983 278 V HN 0.737 nan 8.190 nan 0.000 0.445 279 H N 4.234 123.183 119.070 -0.201 0.000 2.580 279 H HA 0.360 4.917 4.556 0.000 0.000 0.322 279 H C -1.289 173.812 175.328 -0.379 0.000 1.082 279 H CA -0.022 55.863 56.048 -0.272 0.000 1.383 279 H CB 1.020 30.285 29.762 -0.829 0.000 1.450 279 H HN 0.439 nan 8.280 nan 0.000 0.505 280 F N 1.847 121.724 119.950 -0.121 0.000 2.403 280 F HA 0.173 4.701 4.527 0.000 0.000 0.355 280 F C 0.691 176.378 175.800 -0.188 0.000 1.119 280 F CA -0.696 57.249 58.000 -0.091 0.000 1.007 280 F CB 1.604 40.591 39.000 -0.021 0.000 1.194 280 F HN 0.398 nan 8.300 nan 0.000 0.443 281 T N -0.165 114.363 114.554 -0.043 0.000 2.942 281 T HA 0.874 5.224 4.350 0.000 0.000 0.289 281 T C -0.081 174.625 174.700 0.010 0.000 1.044 281 T CA -1.060 60.972 62.100 -0.113 0.000 1.023 281 T CB 1.783 70.548 68.868 -0.172 0.000 1.123 281 T HN 0.662 nan 8.240 nan 0.000 0.512 282 A N 1.271 124.106 122.820 0.025 0.000 2.462 282 A HA 0.465 4.786 4.320 0.000 0.000 0.243 282 A C 1.234 178.879 177.584 0.102 0.000 1.076 282 A CA -0.610 51.464 52.037 0.061 0.000 0.773 282 A CB -0.166 18.857 19.000 0.037 0.000 1.010 282 A HN 1.021 nan 8.150 nan 0.000 0.493 283 L N 3.047 124.316 121.223 0.076 0.000 2.156 283 L HA 0.093 4.433 4.340 0.000 0.000 0.208 283 L C 2.187 179.077 176.870 0.033 0.000 1.095 283 L CA 2.572 57.430 54.840 0.030 0.000 0.770 283 L CB -0.641 41.420 42.059 0.003 0.000 0.914 283 L HN 0.758 nan 8.230 nan 0.000 0.439 284 G N -1.211 107.631 108.800 0.069 0.000 2.559 284 G HA2 -0.223 3.738 3.960 0.000 0.000 0.216 284 G HA3 -0.223 3.738 3.960 0.000 0.000 0.216 284 G C 0.652 175.648 174.900 0.160 0.000 1.126 284 G CA -0.007 45.144 45.100 0.084 0.000 0.778 284 G HN 0.374 nan 8.290 nan 0.000 0.543 285 F N 2.084 122.028 119.950 -0.011 0.000 2.404 285 F HA 0.304 4.831 4.527 0.000 0.000 0.359 285 F C -0.052 175.742 175.800 -0.009 0.000 1.134 285 F CA -1.155 56.844 58.000 -0.001 0.000 1.160 285 F CB 0.732 39.724 39.000 -0.013 0.000 1.186 285 F HN -0.061 nan 8.300 nan 0.000 0.526 286 E N 6.395 126.484 120.200 -0.186 0.000 1.802 286 E HA 0.179 4.529 4.350 0.000 0.000 0.265 286 E C -0.009 176.266 176.600 -0.542 0.000 1.168 286 E CA -0.187 56.041 56.400 -0.287 0.000 1.033 286 E CB 0.582 30.212 29.700 -0.116 0.000 1.095 286 E HN 0.620 nan 8.360 nan 0.000 0.436 287 A N 4.121 126.471 122.820 -0.784 0.000 2.340 287 A HA 0.440 4.761 4.320 0.000 0.000 0.268 287 A C -2.143 175.279 177.584 -0.270 0.000 1.100 287 A CA -1.403 50.136 52.037 -0.829 0.000 0.803 287 A CB 0.074 18.635 19.000 -0.731 0.000 1.043 287 A HN 0.174 nan 8.150 nan 0.000 0.488 288 P HA 0.238 nan 4.420 nan 0.000 0.264 288 P C 1.018 178.371 177.300 0.087 0.000 1.183 288 P CA 1.788 64.912 63.100 0.040 0.000 0.763 288 P CB 0.574 32.364 31.700 0.149 0.000 0.807 289 G N 2.273 111.067 108.800 -0.009 0.000 2.179 289 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 289 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 289 G C 0.955 175.692 174.900 -0.271 0.000 0.977 289 G CA 0.522 45.534 45.100 -0.145 0.000 0.641 289 G HN 0.668 nan 8.290 nan 0.000 0.533 290 S N 0.228 115.769 115.700 -0.264 0.000 2.575 290 S HA 0.527 4.997 4.470 0.000 0.000 0.215 290 S C 1.463 175.818 174.600 -0.409 0.000 0.966 290 S CA 0.939 58.820 58.200 -0.532 0.000 0.911 290 S CB 0.307 63.177 63.200 -0.549 0.000 0.780 290 S HN 1.614 nan 8.310 nan 0.000 0.514 291 G N 0.772 109.409 108.800 -0.271 0.000 2.664 291 G HA2 0.325 4.285 3.960 0.000 0.000 0.242 291 G HA3 0.325 4.285 3.960 0.000 0.000 0.242 291 G C 0.856 175.628 174.900 -0.213 0.000 1.225 291 G CA -0.080 44.897 45.100 -0.206 0.000 0.849 291 G HN 0.293 nan 8.290 nan 0.000 0.581 292 V N 0.542 120.351 119.914 -0.174 0.000 2.626 292 V HA -0.082 4.039 4.120 0.000 0.000 0.252 292 V C 2.593 178.599 176.094 -0.147 0.000 1.067 292 V CA 2.392 64.585 62.300 -0.179 0.000 1.081 292 V CB -0.328 31.413 31.823 -0.138 0.000 0.686 292 V HN 0.881 nan 8.190 nan 0.000 0.468 293 E N 0.294 120.443 120.200 -0.086 0.000 2.516 293 E HA -0.216 4.134 4.350 0.000 0.000 0.199 293 E C 1.933 178.564 176.600 0.053 0.000 1.069 293 E CA 1.088 57.483 56.400 -0.009 0.000 0.876 293 E CB -0.035 29.664 29.700 -0.002 0.000 0.843 293 E HN 0.669 nan 8.360 nan 0.000 0.530 294 R N -0.286 120.197 120.500 -0.028 0.000 2.561 294 R HA 0.322 4.663 4.340 0.000 0.000 0.213 294 R C 0.096 176.412 176.300 0.028 0.000 0.885 294 R CA 0.682 56.785 56.100 0.005 0.000 1.002 294 R CB 0.780 30.990 30.300 -0.151 0.000 1.432 294 R HN 0.085 nan 8.270 nan 0.000 0.651 295 A N 1.002 123.740 122.820 -0.136 0.000 2.306 295 A HA 0.474 4.794 4.320 0.000 0.000 0.314 295 A C -1.247 176.254 177.584 -0.139 0.000 1.164 295 A CA -0.360 51.637 52.037 -0.066 0.000 0.822 295 A CB 0.363 19.133 19.000 -0.383 0.000 1.130 295 A HN 0.419 nan 8.150 nan 0.000 0.496 296 H N 2.764 121.881 119.070 0.079 0.000 2.906 296 H HA 0.251 4.807 4.556 0.000 0.000 0.324 296 H C -0.931 174.439 175.328 0.071 0.000 0.973 296 H CA -0.543 55.541 56.048 0.061 0.000 1.321 296 H CB 1.210 31.009 29.762 0.062 0.000 1.535 296 H HN 0.549 nan 8.280 nan 0.000 0.518 297 L N 4.302 125.585 121.223 0.100 0.000 2.615 297 L HA -0.121 4.219 4.340 0.000 0.000 0.271 297 L C 1.991 178.890 176.870 0.047 0.000 1.183 297 L CA 0.111 54.990 54.840 0.065 0.000 0.933 297 L CB 0.700 42.762 42.059 0.004 0.000 1.199 297 L HN 0.587 nan 8.230 nan 0.000 0.487 298 L N 3.692 124.919 121.223 0.007 0.000 2.043 298 L HA -0.288 4.052 4.340 0.000 0.000 0.212 298 L C 2.477 179.324 176.870 -0.038 0.000 1.075 298 L CA 2.091 56.905 54.840 -0.044 0.000 0.752 298 L CB -0.173 41.815 42.059 -0.117 0.000 0.891 298 L HN 0.917 nan 8.230 nan 0.000 0.432 299 A N -0.651 122.148 122.820 -0.035 0.000 1.933 299 A HA -0.286 4.034 4.320 0.000 0.000 0.218 299 A C 2.154 179.735 177.584 -0.005 0.000 1.175 299 A CA 1.893 53.917 52.037 -0.022 0.000 0.628 299 A CB -0.514 18.482 19.000 -0.007 0.000 0.814 299 A HN 0.583 nan 8.150 nan 0.000 0.444 300 E N -0.531 119.673 120.200 0.007 0.000 2.208 300 E HA -0.057 4.293 4.350 0.000 0.000 0.193 300 E C 1.785 178.409 176.600 0.040 0.000 0.988 300 E CA 0.813 57.222 56.400 0.015 0.000 0.828 300 E CB -0.016 29.696 29.700 0.020 0.000 0.763 300 E HN 0.340 nan 8.360 nan 0.000 0.478 301 V N 0.961 120.917 119.914 0.071 0.000 2.358 301 V HA -0.259 3.861 4.120 0.000 0.000 0.246 301 V C 2.195 178.347 176.094 0.096 0.000 1.047 301 V CA 1.473 63.851 62.300 0.130 0.000 1.035 301 V CB -0.285 31.536 31.823 -0.002 0.000 0.658 301 V HN 0.331 nan 8.190 nan 0.000 0.452 302 I N -0.244 120.342 120.570 0.027 0.000 2.179 302 I HA -0.245 3.925 4.170 0.000 0.000 0.242 302 I C 2.521 178.645 176.117 0.012 0.000 1.088 302 I CA 1.691 63.000 61.300 0.014 0.000 1.357 302 I CB -0.322 37.666 38.000 -0.019 0.000 1.051 302 I HN 0.360 nan 8.210 nan 0.000 0.409 303 E N 0.479 120.676 120.200 -0.004 0.000 2.150 303 E HA -0.177 4.174 4.350 0.000 0.000 0.193 303 E C 1.844 178.405 176.600 -0.064 0.000 0.985 303 E CA 0.751 57.138 56.400 -0.022 0.000 0.814 303 E CB -0.068 29.620 29.700 -0.020 0.000 0.752 303 E HN 0.453 nan 8.360 nan 0.000 0.466 304 N N 0.958 119.591 118.700 -0.112 0.000 2.084 304 N HA -0.146 4.594 4.740 0.000 0.000 0.190 304 N C 1.898 177.302 175.510 -0.178 0.000 1.030 304 N CA 0.933 53.803 53.050 -0.301 0.000 0.849 304 N CB -0.322 37.771 38.487 -0.656 0.000 1.012 304 N HN 0.150 nan 8.380 nan 0.000 0.423 305 L N 1.199 122.408 121.223 -0.024 0.000 2.131 305 L HA -0.132 4.208 4.340 0.000 0.000 0.210 305 L C 2.014 178.895 176.870 0.018 0.000 1.092 305 L CA 1.096 55.963 54.840 0.045 0.000 0.759 305 L CB -0.260 41.865 42.059 0.109 0.000 0.903 305 L HN 0.235 nan 8.230 nan 0.000 0.435 306 E N -1.003 119.198 120.200 0.001 0.000 2.112 306 E HA -0.158 4.192 4.350 0.000 0.000 0.190 306 E C 2.238 178.834 176.600 -0.007 0.000 0.979 306 E CA 1.297 57.699 56.400 0.003 0.000 0.814 306 E CB -0.087 29.615 29.700 0.003 0.000 0.762 306 E HN 0.518 nan 8.360 nan 0.000 0.460 307 C N 0.783 120.068 119.300 -0.026 0.000 2.468 307 C HA 0.006 4.466 4.460 0.000 0.000 0.277 307 C C 0.793 175.773 174.990 -0.016 0.000 1.400 307 C CA 0.051 59.053 59.018 -0.026 0.000 1.770 307 C CB -0.379 27.334 27.740 -0.046 0.000 1.905 307 C HN 0.312 nan 8.230 nan 0.000 0.519 308 D N -1.296 119.096 120.400 -0.014 0.000 2.584 308 D HA 0.189 4.829 4.640 0.000 0.000 0.238 308 D C -1.999 174.321 176.300 0.033 0.000 1.302 308 D CA -1.002 53.006 54.000 0.013 0.000 0.884 308 D CB 0.656 41.480 40.800 0.039 0.000 1.456 308 D HN -0.104 nan 8.370 nan 0.000 0.528 309 P HA -0.111 nan 4.420 nan 0.000 0.216 309 P C 0.678 178.015 177.300 0.061 0.000 1.153 309 P CA 1.050 64.177 63.100 0.044 0.000 0.858 309 P CB 0.217 31.935 31.700 0.030 0.000 0.789 310 R N -2.241 118.284 120.500 0.042 0.000 2.449 310 R HA 0.084 4.424 4.340 0.000 0.000 0.262 310 R C 1.699 177.997 176.300 -0.003 0.000 1.006 310 R CA -0.115 56.004 56.100 0.031 0.000 1.104 310 R CB -0.813 29.495 30.300 0.013 0.000 1.206 310 R HN 0.324 nan 8.270 nan 0.000 0.538 311 H N 0.417 119.414 119.070 -0.122 0.000 2.252 311 H HA -0.218 4.338 4.556 0.000 0.000 0.292 311 H C 0.835 175.943 175.328 -0.368 0.000 1.082 311 H CA 2.157 58.026 56.048 -0.297 0.000 1.229 311 H CB -0.051 29.423 29.762 -0.481 0.000 1.353 311 H HN 0.262 nan 8.280 nan 0.000 0.488 312 Y N -0.537 119.765 120.300 0.003 0.000 2.578 312 Y HA -0.018 4.532 4.550 0.000 0.000 0.297 312 Y C 1.799 177.595 175.900 -0.173 0.000 1.176 312 Y CA 0.160 58.183 58.100 -0.128 0.000 1.315 312 Y CB 0.334 38.731 38.460 -0.106 0.000 1.031 312 Y HN 0.339 nan 8.280 nan 0.000 0.524 313 Q N -0.939 118.851 119.800 -0.016 0.000 2.392 313 Q HA 0.028 4.368 4.340 0.000 0.000 0.219 313 Q C 1.636 177.618 176.000 -0.031 0.000 0.895 313 Q CA 0.637 56.436 55.803 -0.007 0.000 0.929 313 Q CB 0.369 29.132 28.738 0.042 0.000 1.077 313 Q HN 0.470 nan 8.270 nan 0.000 0.532 314 Q N -0.791 118.952 119.800 -0.096 0.000 2.396 314 Q HA 0.176 4.517 4.340 0.000 0.000 0.220 314 Q C 0.176 176.090 176.000 -0.142 0.000 0.900 314 Q CA 0.070 55.816 55.803 -0.095 0.000 0.925 314 Q CB 0.810 29.494 28.738 -0.089 0.000 1.065 314 Q HN 0.020 nan 8.270 nan 0.000 0.535 315 R N 1.091 121.432 120.500 -0.264 0.000 2.528 315 R HA 0.295 4.635 4.340 0.000 0.000 0.271 315 R C -0.279 175.921 176.300 -0.167 0.000 1.056 315 R CA 0.005 55.930 56.100 -0.292 0.000 1.117 315 R CB 0.690 30.625 30.300 -0.609 0.000 1.085 315 R HN -0.064 nan 8.270 nan 0.000 0.530 316 T N 3.157 117.648 114.554 -0.106 0.000 2.749 316 T HA 0.350 4.700 4.350 0.000 0.000 0.295 316 T C 0.357 175.062 174.700 0.008 0.000 0.936 316 T CA -0.316 61.767 62.100 -0.028 0.000 1.060 316 T CB 0.285 69.141 68.868 -0.020 0.000 0.904 316 T HN 0.161 nan 8.240 nan 0.000 0.500 317 L N 3.220 124.489 121.223 0.076 0.000 2.322 317 L HA 0.488 4.828 4.340 0.000 0.000 0.279 317 L C 0.523 177.556 176.870 0.272 0.000 1.036 317 L CA -0.761 54.192 54.840 0.188 0.000 0.807 317 L CB 1.470 43.588 42.059 0.098 0.000 1.226 317 L HN 0.528 nan 8.230 nan 0.000 0.433 318 T N 3.412 118.137 114.554 0.285 0.000 2.779 318 T HA 0.703 5.053 4.350 0.000 0.000 0.280 318 T C -0.698 174.167 174.700 0.274 0.000 0.987 318 T CA -0.294 61.879 62.100 0.122 0.000 0.966 318 T CB 0.723 69.625 68.868 0.057 0.000 0.933 318 T HN 0.408 nan 8.240 nan 0.000 0.442 319 F N 0.263 120.289 119.950 0.127 0.000 2.711 319 F HA 0.877 5.405 4.527 0.000 0.000 0.313 319 F C -0.979 174.839 175.800 0.030 0.000 1.141 319 F CA -1.893 56.158 58.000 0.085 0.000 0.941 319 F CB 0.721 39.773 39.000 0.088 0.000 1.349 319 F HN 0.573 nan 8.300 nan 0.000 0.464 320 A N 1.945 124.921 122.820 0.261 0.000 2.312 320 A HA 0.857 5.177 4.320 0.000 0.000 0.326 320 A C -1.243 176.473 177.584 0.220 0.000 1.172 320 A CA -0.734 51.385 52.037 0.136 0.000 0.821 320 A CB 0.894 19.933 19.000 0.065 0.000 1.166 320 A HN 0.797 nan 8.150 nan 0.000 0.493 321 L N 1.353 122.659 121.223 0.137 0.000 2.323 321 L HA 0.569 4.909 4.340 0.000 0.000 0.265 321 L C 0.459 177.355 176.870 0.043 0.000 1.012 321 L CA -0.907 54.001 54.840 0.112 0.000 0.820 321 L CB 1.890 44.025 42.059 0.127 0.000 1.334 321 L HN 0.813 nan 8.230 nan 0.000 0.427 322 R N -0.022 120.492 120.500 0.023 0.000 2.637 322 R HA 0.292 4.633 4.340 0.000 0.000 0.269 322 R C 0.930 177.231 176.300 0.002 0.000 1.089 322 R CA 0.318 56.420 56.100 0.004 0.000 1.177 322 R CB 0.707 31.002 30.300 -0.010 0.000 1.091 322 R HN 0.805 nan 8.270 nan 0.000 0.540 323 A N 1.298 124.116 122.820 -0.002 0.000 1.969 323 A HA -0.152 4.168 4.320 0.000 0.000 0.218 323 A C 1.172 178.754 177.584 -0.004 0.000 1.169 323 A CA 1.726 53.761 52.037 -0.004 0.000 0.635 323 A CB -0.316 18.682 19.000 -0.003 0.000 0.810 323 A HN 0.851 nan 8.150 nan 0.000 0.445 324 D N -0.543 119.855 120.400 -0.003 0.000 2.336 324 D HA 0.019 4.659 4.640 0.000 0.000 0.228 324 D C -0.402 175.897 176.300 -0.002 0.000 1.120 324 D CA -0.251 53.748 54.000 -0.002 0.000 0.839 324 D CB -0.298 40.502 40.800 0.000 0.000 0.932 324 D HN 0.187 nan 8.370 nan 0.000 0.509 325 D N 0.964 121.362 120.400 -0.003 0.000 2.313 325 D HA 0.149 4.789 4.640 0.000 0.000 0.239 325 D C -1.596 174.693 176.300 -0.018 0.000 1.142 325 D CA -2.086 51.913 54.000 -0.001 0.000 0.847 325 D CB 2.168 42.970 40.800 0.004 0.000 1.082 325 D HN -0.110 nan 8.370 nan 0.000 0.480 326 P HA -0.133 nan 4.420 nan 0.000 0.218 326 P C 1.576 178.779 177.300 -0.161 0.000 1.148 326 P CA 0.265 63.342 63.100 -0.037 0.000 0.822 326 P CB 0.294 32.024 31.700 0.050 0.000 0.784 327 L N -0.611 120.422 121.223 -0.316 0.000 2.079 327 L HA -0.154 4.186 4.340 0.000 0.000 0.210 327 L C 2.121 178.901 176.870 -0.149 0.000 1.081 327 L CA 1.651 56.237 54.840 -0.422 0.000 0.752 327 L CB -1.560 40.257 42.059 -0.404 0.000 0.896 327 L HN -0.116 nan 8.230 nan 0.000 0.433 328 L N -0.184 120.997 121.223 -0.069 0.000 2.012 328 L HA -0.239 4.101 4.340 0.000 0.000 0.210 328 L C 2.576 179.423 176.870 -0.038 0.000 1.073 328 L CA 2.273 57.097 54.840 -0.027 0.000 0.748 328 L CB -0.815 41.237 42.059 -0.013 0.000 0.891 328 L HN 0.304 nan 8.230 nan 0.000 0.431 329 K N -0.466 119.907 120.400 -0.044 0.000 2.057 329 K HA -0.120 4.200 4.320 0.000 0.000 0.207 329 K C 1.996 178.573 176.600 -0.038 0.000 1.049 329 K CA 1.738 58.004 56.287 -0.035 0.000 0.931 329 K CB -0.488 31.995 32.500 -0.028 0.000 0.714 329 K HN 0.437 nan 8.250 nan 0.000 0.440 330 L N 0.030 121.218 121.223 -0.059 0.000 2.083 330 L HA -0.150 4.191 4.340 0.000 0.000 0.209 330 L C 2.260 179.110 176.870 -0.034 0.000 1.083 330 L CA 1.007 55.816 54.840 -0.052 0.000 0.752 330 L CB -0.329 41.679 42.059 -0.084 0.000 0.899 330 L HN 0.169 nan 8.230 nan 0.000 0.433 331 L N -1.102 120.102 121.223 -0.032 0.000 2.095 331 L HA -0.172 4.168 4.340 0.000 0.000 0.204 331 L C 2.644 179.504 176.870 -0.016 0.000 1.080 331 L CA 1.025 55.859 54.840 -0.010 0.000 0.759 331 L CB -0.330 41.733 42.059 0.008 0.000 0.914 331 L HN 0.256 nan 8.230 nan 0.000 0.439 332 Q N -0.223 119.562 119.800 -0.024 0.000 2.084 332 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 332 Q C 2.098 178.087 176.000 -0.018 0.000 0.978 332 Q CA 1.662 57.451 55.803 -0.024 0.000 0.844 332 Q CB 0.012 28.735 28.738 -0.025 0.000 0.898 332 Q HN 0.409 nan 8.270 nan 0.000 0.426 333 E N -0.016 120.174 120.200 -0.017 0.000 2.106 333 E HA -0.154 4.196 4.350 0.000 0.000 0.192 333 E C 1.759 178.353 176.600 -0.010 0.000 0.984 333 E CA 1.065 57.458 56.400 -0.013 0.000 0.806 333 E CB -0.038 29.654 29.700 -0.012 0.000 0.750 333 E HN 0.386 nan 8.360 nan 0.000 0.458 334 A N 0.296 123.111 122.820 -0.009 0.000 1.969 334 A HA -0.183 4.138 4.320 0.000 0.000 0.218 334 A C 1.884 179.466 177.584 -0.004 0.000 1.169 334 A CA 1.207 53.242 52.037 -0.004 0.000 0.635 334 A CB -0.196 18.805 19.000 0.002 0.000 0.810 334 A HN 0.195 nan 8.150 nan 0.000 0.445 335 Q N -0.826 118.970 119.800 -0.008 0.000 2.392 335 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 335 Q C 0.829 176.822 176.000 -0.011 0.000 0.917 335 Q CA 0.720 56.517 55.803 -0.010 0.000 0.939 335 Q CB 0.233 28.962 28.738 -0.016 0.000 1.063 335 Q HN 0.926 nan 8.270 nan 0.000 0.516 336 Q N -0.848 118.946 119.800 -0.011 0.000 2.182 336 Q HA 0.412 4.752 4.340 0.000 0.000 0.305 336 Q C -0.562 175.434 176.000 -0.008 0.000 0.880 336 Q CA -0.169 55.627 55.803 -0.010 0.000 1.131 336 Q CB 1.173 29.904 28.738 -0.012 0.000 1.237 336 Q HN -0.122 nan 8.270 nan 0.000 0.447 337 S N 0.000 115.696 115.700 -0.007 0.000 2.498 337 S HA 0.000 4.470 4.470 0.000 0.000 0.327 337 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 337 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 337 S HN 0.000 nan 8.310 nan 0.000 0.517