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 2p4s_1_B DATA FIRST_RESID 90 DATA SEQUENCE YTYDTLQEIA TYLLERTELR PKVGIICGSG LGTLAEQLTD VDSFDYETIP DATA SEQUENCE HFPVSTVAGH VGRLVFGYLA GVPVMCMQGR FHHYEGYPLA KCAMPVRVMH DATA SEQUENCE LIGCTHLIAT NAAGGANPKY RVGDIMLIKD HINLMGFAGN NPLQGPNDER DATA SEQUENCE FGPRFFGMAN TYDPKLNQQA KVIARQIGIE NELREGVYTC LGGPNFETVA DATA SEQUENCE EVKMLSMLGV DAIGMSTVHE IITARHCGMT CFAFSLITNM CTMSYEEEEE DATA SEQUENCE HCHDSIVGVG KNREKTLGEF VSRIVKHIHY EA 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 90 Y HA 0.000 nan 4.550 nan 0.000 0.201 90 Y C 0.000 175.906 175.900 0.010 0.000 1.272 90 Y CA 0.000 58.061 58.100 -0.065 0.000 1.940 90 Y CB 0.000 38.408 38.460 -0.086 0.000 1.050 91 T N -2.022 112.608 114.554 0.126 0.000 2.899 91 T HA 0.149 4.499 4.350 -0.000 0.000 0.284 91 T C 0.849 175.690 174.700 0.235 0.000 1.004 91 T CA -0.416 61.779 62.100 0.158 0.000 1.043 91 T CB 1.084 70.003 68.868 0.086 0.000 1.013 91 T HN 0.632 nan 8.240 nan 0.000 0.518 92 Y N 1.178 121.555 120.300 0.128 0.000 2.193 92 Y HA -0.242 4.308 4.550 -0.000 0.000 0.285 92 Y C 1.873 177.792 175.900 0.031 0.000 1.166 92 Y CA 2.247 60.370 58.100 0.039 0.000 1.181 92 Y CB -0.395 37.927 38.460 -0.230 0.000 0.976 92 Y HN 0.707 nan 8.280 nan 0.000 0.520 93 D N -0.976 119.523 120.400 0.164 0.000 2.097 93 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 93 D C 2.188 178.498 176.300 0.016 0.000 0.984 93 D CA 2.005 56.054 54.000 0.081 0.000 0.826 93 D CB -0.638 40.215 40.800 0.088 0.000 0.973 93 D HN 0.353 nan 8.370 nan 0.000 0.460 94 T N 1.172 115.732 114.554 0.009 0.000 2.720 94 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 94 T C 2.211 176.917 174.700 0.009 0.000 1.037 94 T CA 0.672 62.746 62.100 -0.044 0.000 1.144 94 T CB -0.293 68.481 68.868 -0.156 0.000 0.864 94 T HN 0.119 nan 8.240 nan 0.000 0.444 95 L N 0.651 121.891 121.223 0.028 0.000 2.056 95 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 95 L C 2.885 179.740 176.870 -0.025 0.000 1.078 95 L CA 1.104 55.961 54.840 0.027 0.000 0.749 95 L CB -0.520 41.593 42.059 0.090 0.000 0.901 95 L HN 0.202 nan 8.230 nan 0.000 0.433 96 Q N 0.736 120.451 119.800 -0.140 0.000 2.124 96 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 96 Q C 2.004 177.992 176.000 -0.020 0.000 0.977 96 Q CA 1.972 57.686 55.803 -0.149 0.000 0.850 96 Q CB -0.173 28.411 28.738 -0.257 0.000 0.901 96 Q HN 0.488 nan 8.270 nan 0.000 0.429 97 E N -0.405 119.808 120.200 0.023 0.000 2.085 97 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 97 E C 1.849 178.526 176.600 0.128 0.000 0.994 97 E CA 1.490 57.941 56.400 0.086 0.000 0.801 97 E CB -0.240 29.528 29.700 0.113 0.000 0.743 97 E HN 0.562 nan 8.360 nan 0.000 0.453 98 I N 1.091 121.737 120.570 0.126 0.000 2.202 98 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 98 I C 2.719 178.906 176.117 0.117 0.000 1.091 98 I CA 0.986 62.365 61.300 0.131 0.000 1.368 98 I CB -0.461 37.642 38.000 0.172 0.000 1.058 98 I HN 0.184 nan 8.210 nan 0.000 0.410 99 A N 0.614 123.483 122.820 0.081 0.000 1.883 99 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 99 A C 2.409 180.018 177.584 0.042 0.000 1.186 99 A CA 2.629 54.701 52.037 0.058 0.000 0.624 99 A CB -1.208 17.807 19.000 0.026 0.000 0.822 99 A HN 0.387 nan 8.150 nan 0.000 0.444 100 T N -1.592 112.990 114.554 0.046 0.000 2.684 100 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 100 T C 1.750 176.477 174.700 0.045 0.000 1.036 100 T CA 1.677 63.798 62.100 0.035 0.000 1.148 100 T CB -0.499 68.391 68.868 0.037 0.000 0.863 100 T HN 0.586 nan 8.240 nan 0.000 0.436 101 Y N 1.557 121.833 120.300 -0.040 0.000 2.151 101 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 101 Y C 1.902 177.724 175.900 -0.130 0.000 1.166 101 Y CA 1.333 59.399 58.100 -0.056 0.000 1.163 101 Y CB -0.349 38.089 38.460 -0.037 0.000 0.974 101 Y HN 0.152 nan 8.280 nan 0.000 0.511 102 L N -0.762 120.460 121.223 -0.002 0.000 2.127 102 L HA -0.141 4.199 4.340 -0.000 0.000 0.203 102 L C 2.348 179.010 176.870 -0.347 0.000 1.080 102 L CA 0.660 55.306 54.840 -0.324 0.000 0.768 102 L CB -0.516 41.337 42.059 -0.345 0.000 0.924 102 L HN 0.218 nan 8.230 nan 0.000 0.444 103 L N -0.219 120.886 121.223 -0.195 0.000 2.191 103 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 103 L C 2.238 179.025 176.870 -0.139 0.000 1.103 103 L CA 1.149 55.892 54.840 -0.160 0.000 0.769 103 L CB -0.398 41.617 42.059 -0.074 0.000 0.908 103 L HN 0.339 nan 8.230 nan 0.000 0.438 104 E N -0.127 119.989 120.200 -0.140 0.000 2.427 104 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 104 E C 1.475 177.991 176.600 -0.140 0.000 1.028 104 E CA 0.397 56.720 56.400 -0.128 0.000 0.864 104 E CB 0.234 29.856 29.700 -0.131 0.000 0.813 104 E HN 0.443 nan 8.360 nan 0.000 0.514 105 R N -0.201 120.207 120.500 -0.153 0.000 2.508 105 R HA 0.158 4.498 4.340 -0.000 0.000 0.300 105 R C -0.374 175.930 176.300 0.005 0.000 0.970 105 R CA 0.165 56.230 56.100 -0.058 0.000 1.102 105 R CB 1.278 31.588 30.300 0.017 0.000 1.246 105 R HN -0.103 nan 8.270 nan 0.000 0.539 106 T N -0.461 114.029 114.554 -0.106 0.000 2.933 106 T HA 0.204 4.554 4.350 -0.000 0.000 0.305 106 T C 0.315 174.947 174.700 -0.113 0.000 1.092 106 T CA -0.794 61.222 62.100 -0.141 0.000 1.008 106 T CB 2.638 71.281 68.868 -0.375 0.000 1.102 106 T HN -0.110 nan 8.240 nan 0.000 0.469 107 E N 0.808 120.974 120.200 -0.056 0.000 2.299 107 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 107 E C 0.454 177.051 176.600 -0.006 0.000 0.998 107 E CA 0.190 56.578 56.400 -0.020 0.000 0.851 107 E CB 0.160 29.868 29.700 0.013 0.000 0.795 107 E HN 0.443 nan 8.360 nan 0.000 0.492 108 L N 2.220 123.434 121.223 -0.016 0.000 2.499 108 L HA -0.020 4.320 4.340 -0.000 0.000 0.273 108 L C 0.671 177.559 176.870 0.031 0.000 1.195 108 L CA 0.637 55.477 54.840 0.000 0.000 0.882 108 L CB 0.397 42.456 42.059 -0.000 0.000 1.133 108 L HN -0.265 nan 8.230 nan 0.000 0.483 109 R N 4.164 124.687 120.500 0.040 0.000 2.477 109 R HA 0.337 4.677 4.340 -0.000 0.000 0.285 109 R C -2.444 173.893 176.300 0.062 0.000 1.415 109 R CA -1.664 54.472 56.100 0.059 0.000 1.446 109 R CB 0.504 30.829 30.300 0.041 0.000 1.110 109 R HN 0.360 nan 8.270 nan 0.000 0.590 110 P HA 0.207 nan 4.420 nan 0.000 0.275 110 P C 0.004 177.336 177.300 0.053 0.000 1.228 110 P CA -0.413 62.713 63.100 0.042 0.000 0.786 110 P CB 1.364 33.079 31.700 0.026 0.000 0.927 111 K N 0.642 121.075 120.400 0.054 0.000 2.358 111 K HA 0.241 4.561 4.320 -0.000 0.000 0.197 111 K C 0.008 176.662 176.600 0.090 0.000 1.025 111 K CA -0.028 56.303 56.287 0.073 0.000 1.104 111 K CB 0.242 32.788 32.500 0.076 0.000 0.855 111 K HN 0.269 nan 8.250 nan 0.000 0.531 112 V N 0.316 120.262 119.914 0.054 0.000 2.525 112 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 112 V C 0.159 176.264 176.094 0.018 0.000 1.034 112 V CA -1.314 61.024 62.300 0.063 0.000 0.863 112 V CB 1.762 33.604 31.823 0.032 0.000 0.999 112 V HN 0.173 nan 8.190 nan 0.000 0.423 113 G N 4.449 113.267 108.800 0.029 0.000 2.367 113 G HA2 0.777 4.737 3.960 -0.000 0.000 0.314 113 G HA3 0.777 4.737 3.960 -0.000 0.000 0.314 113 G C -0.854 174.045 174.900 -0.001 0.000 1.130 113 G CA -0.483 44.605 45.100 -0.020 0.000 0.864 113 G HN 0.611 nan 8.290 nan 0.000 0.486 114 I N 1.489 122.043 120.570 -0.026 0.000 2.498 114 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 114 I C -0.600 175.497 176.117 -0.034 0.000 1.032 114 I CA -0.700 60.596 61.300 -0.008 0.000 1.073 114 I CB 2.382 40.388 38.000 0.010 0.000 1.251 114 I HN 0.199 nan 8.210 nan 0.000 0.426 115 I N 4.942 125.481 120.570 -0.051 0.000 2.389 115 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 115 I C -0.658 175.411 176.117 -0.080 0.000 0.999 115 I CA -0.502 60.754 61.300 -0.072 0.000 1.129 115 I CB 1.619 39.554 38.000 -0.108 0.000 1.288 115 I HN 0.518 nan 8.210 nan 0.000 0.444 116 C N 5.398 124.668 119.300 -0.050 0.000 2.285 116 C HA 0.643 5.103 4.460 -0.000 0.000 0.335 116 C C 1.225 176.195 174.990 -0.033 0.000 1.267 116 C CA -0.465 58.525 59.018 -0.048 0.000 1.762 116 C CB -0.118 27.603 27.740 -0.033 0.000 2.365 116 C HN 0.970 nan 8.230 nan 0.000 0.527 117 G N 2.137 110.922 108.800 -0.025 0.000 2.574 117 G HA2 0.437 4.397 3.960 -0.000 0.000 0.248 117 G HA3 0.437 4.397 3.960 -0.000 0.000 0.248 117 G C -0.275 174.624 174.900 -0.001 0.000 1.422 117 G CA -0.301 44.858 45.100 0.098 0.000 1.051 117 G HN 0.699 nan 8.290 nan 0.000 0.560 118 S N -0.451 115.347 115.700 0.165 0.000 2.498 118 S HA 0.404 4.874 4.470 -0.000 0.000 0.281 118 S C 1.274 175.888 174.600 0.023 0.000 1.265 118 S CA 0.836 59.104 58.200 0.113 0.000 1.071 118 S CB 0.552 63.979 63.200 0.378 0.000 0.894 118 S HN 1.899 nan 8.310 nan 0.000 0.491 119 G N 2.536 111.306 108.800 -0.050 0.000 2.162 119 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.260 119 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.260 119 G C 0.338 175.233 174.900 -0.008 0.000 0.976 119 G CA 0.302 45.385 45.100 -0.030 0.000 0.655 119 G HN 0.638 nan 8.290 nan 0.000 0.533 120 L N 0.366 121.576 121.223 -0.021 0.000 2.766 120 L HA 0.403 4.743 4.340 -0.000 0.000 0.242 120 L C 2.558 179.423 176.870 -0.009 0.000 1.136 120 L CA 0.777 55.625 54.840 0.013 0.000 0.933 120 L CB 0.345 42.416 42.059 0.021 0.000 1.241 120 L HN 0.175 nan 8.230 nan 0.000 0.522 121 G N 0.164 108.933 108.800 -0.052 0.000 2.479 121 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 121 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 121 G C 1.641 176.530 174.900 -0.017 0.000 1.115 121 G CA 1.484 46.553 45.100 -0.051 0.000 0.757 121 G HN 0.443 nan 8.290 nan 0.000 0.560 122 T N -0.919 113.634 114.554 -0.001 0.000 3.072 122 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 122 T C 2.191 176.907 174.700 0.027 0.000 1.127 122 T CA 0.469 62.577 62.100 0.012 0.000 1.107 122 T CB -0.129 68.749 68.868 0.016 0.000 0.910 122 T HN -0.014 nan 8.240 nan 0.000 0.513 123 L N 1.827 123.073 121.223 0.038 0.000 2.043 123 L HA 0.061 4.401 4.340 -0.000 0.000 0.212 123 L C 3.037 179.928 176.870 0.034 0.000 1.075 123 L CA 1.584 56.455 54.840 0.052 0.000 0.752 123 L CB -1.676 40.426 42.059 0.070 0.000 0.891 123 L HN 0.477 nan 8.230 nan 0.000 0.432 124 A N -1.087 121.744 122.820 0.019 0.000 1.969 124 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 124 A C 2.172 179.767 177.584 0.017 0.000 1.169 124 A CA 1.270 53.315 52.037 0.013 0.000 0.635 124 A CB -0.452 18.548 19.000 0.000 0.000 0.810 124 A HN 0.476 nan 8.150 nan 0.000 0.445 125 E N -0.378 119.831 120.200 0.015 0.000 2.409 125 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 125 E C 1.632 178.245 176.600 0.023 0.000 1.024 125 E CA 0.784 57.194 56.400 0.016 0.000 0.861 125 E CB -0.053 29.654 29.700 0.011 0.000 0.788 125 E HN 0.732 nan 8.360 nan 0.000 0.521 126 Q N -0.126 119.692 119.800 0.029 0.000 2.319 126 Q HA 0.142 4.482 4.340 -0.000 0.000 0.202 126 Q C 0.017 176.041 176.000 0.041 0.000 0.896 126 Q CA -0.105 55.718 55.803 0.033 0.000 0.942 126 Q CB 0.479 29.239 28.738 0.035 0.000 1.083 126 Q HN 0.230 nan 8.270 nan 0.000 0.510 127 L N 1.455 122.705 121.223 0.046 0.000 2.417 127 L HA 0.222 4.562 4.340 -0.000 0.000 0.268 127 L C 0.679 177.597 176.870 0.080 0.000 1.158 127 L CA -0.317 54.562 54.840 0.065 0.000 0.819 127 L CB 0.508 42.601 42.059 0.056 0.000 1.112 127 L HN 0.047 nan 8.230 nan 0.000 0.458 128 T N -2.665 111.963 114.554 0.124 0.000 2.945 128 T HA 0.293 4.643 4.350 -0.000 0.000 0.286 128 T C 0.003 174.816 174.700 0.188 0.000 1.025 128 T CA -0.670 61.502 62.100 0.120 0.000 1.039 128 T CB 1.594 70.510 68.868 0.081 0.000 1.068 128 T HN 0.670 nan 8.240 nan 0.000 0.497 129 D N -0.001 120.476 120.400 0.129 0.000 2.737 129 D HA -0.164 4.476 4.640 -0.000 0.000 0.238 129 D C -0.040 176.360 176.300 0.166 0.000 1.157 129 D CA 0.898 54.988 54.000 0.149 0.000 0.694 129 D CB -1.434 39.474 40.800 0.180 0.000 1.021 129 D HN 0.968 nan 8.370 nan 0.000 0.420 130 V N -0.844 119.130 119.914 0.100 0.000 2.481 130 V HA 0.622 4.742 4.120 -0.000 0.000 0.286 130 V C 0.113 176.231 176.094 0.041 0.000 1.042 130 V CA -0.605 61.749 62.300 0.090 0.000 0.928 130 V CB 2.010 33.878 31.823 0.075 0.000 0.986 130 V HN 0.112 nan 8.190 nan 0.000 0.462 131 D N 4.026 124.468 120.400 0.071 0.000 2.329 131 D HA 0.389 5.029 4.640 -0.000 0.000 0.232 131 D C -0.490 175.801 176.300 -0.016 0.000 1.088 131 D CA 0.289 54.254 54.000 -0.058 0.000 0.835 131 D CB 1.835 42.608 40.800 -0.045 0.000 1.078 131 D HN 0.742 nan 8.370 nan 0.000 0.495 132 S N 2.558 118.104 115.700 -0.257 0.000 2.473 132 S HA 0.626 5.096 4.470 -0.000 0.000 0.307 132 S C -1.228 173.170 174.600 -0.337 0.000 1.094 132 S CA -0.668 57.464 58.200 -0.112 0.000 1.070 132 S CB 0.351 63.518 63.200 -0.055 0.000 1.019 132 S HN 0.230 nan 8.310 nan 0.000 0.480 133 F N 2.670 122.674 119.950 0.089 0.000 2.496 133 F HA 0.347 4.874 4.527 -0.000 0.000 0.341 133 F C 0.079 175.891 175.800 0.021 0.000 1.134 133 F CA -1.047 56.998 58.000 0.075 0.000 0.968 133 F CB 1.310 40.384 39.000 0.124 0.000 1.205 133 F HN 0.412 nan 8.300 nan 0.000 0.436 134 D N 2.002 122.487 120.400 0.141 0.000 2.443 134 D HA -0.053 4.587 4.640 -0.000 0.000 0.239 134 D C 0.954 177.363 176.300 0.182 0.000 1.136 134 D CA 0.296 54.338 54.000 0.070 0.000 0.879 134 D CB 0.575 41.413 40.800 0.063 0.000 1.195 134 D HN 0.384 nan 8.370 nan 0.000 0.443 135 Y N 1.230 121.614 120.300 0.141 0.000 2.165 135 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 135 Y C 2.083 178.072 175.900 0.149 0.000 1.155 135 Y CA 0.891 59.098 58.100 0.179 0.000 1.164 135 Y CB -0.638 38.080 38.460 0.430 0.000 0.978 135 Y HN 0.415 nan 8.280 nan 0.000 0.513 136 E N -0.701 119.674 120.200 0.292 0.000 2.253 136 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 136 E C 2.155 178.825 176.600 0.117 0.000 1.014 136 E CA 2.181 58.687 56.400 0.176 0.000 0.823 136 E CB -0.483 29.299 29.700 0.138 0.000 0.736 136 E HN 0.569 nan 8.360 nan 0.000 0.478 137 T N -2.641 111.985 114.554 0.119 0.000 3.022 137 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 137 T C 0.631 175.337 174.700 0.010 0.000 1.060 137 T CA -0.310 61.848 62.100 0.096 0.000 1.013 137 T CB -0.009 68.954 68.868 0.158 0.000 0.982 137 T HN -0.056 nan 8.240 nan 0.000 0.508 138 I N 2.968 123.500 120.570 -0.064 0.000 2.395 138 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 138 I C -2.420 173.529 176.117 -0.280 0.000 1.023 138 I CA -2.881 58.219 61.300 -0.332 0.000 1.350 138 I CB 1.059 38.742 38.000 -0.527 0.000 1.409 138 I HN -0.056 nan 8.210 nan 0.000 0.507 139 P HA -0.014 nan 4.420 nan 0.000 0.264 139 P C -0.249 176.955 177.300 -0.159 0.000 1.193 139 P CA 0.578 63.415 63.100 -0.438 0.000 0.763 139 P CB 0.149 31.531 31.700 -0.529 0.000 0.810 140 H N -1.151 117.949 119.070 0.049 0.000 3.641 140 H HA -0.190 4.366 4.556 -0.000 0.000 0.193 140 H C 0.122 175.528 175.328 0.129 0.000 1.013 140 H CA 0.417 56.530 56.048 0.108 0.000 1.212 140 H CB -2.096 27.774 29.762 0.180 0.000 1.089 140 H HN 0.367 nan 8.280 nan 0.000 0.339 141 F N 3.091 123.028 119.950 -0.022 0.000 2.429 141 F HA 0.316 4.843 4.527 -0.000 0.000 0.348 141 F C -1.363 174.276 175.800 -0.268 0.000 1.109 141 F CA -1.731 56.179 58.000 -0.148 0.000 1.232 141 F CB 0.714 39.655 39.000 -0.099 0.000 1.157 141 F HN -0.163 nan 8.300 nan 0.000 0.564 142 P HA 0.260 nan 4.420 nan 0.000 0.274 142 P C -1.228 175.802 177.300 -0.451 0.000 1.256 142 P CA -0.344 62.169 63.100 -0.978 0.000 0.795 142 P CB 0.668 31.021 31.700 -2.243 0.000 1.038 143 V N -2.941 116.915 119.914 -0.097 0.000 2.769 143 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 143 V C -0.301 176.164 176.094 0.619 0.000 1.061 143 V CA -0.687 61.860 62.300 0.412 0.000 0.931 143 V CB 1.792 33.807 31.823 0.321 0.000 1.010 143 V HN 0.370 nan 8.190 nan 0.000 0.433 144 S N 2.600 118.736 115.700 0.726 0.000 2.481 144 S HA 0.310 4.780 4.470 -0.000 0.000 0.276 144 S C 1.196 176.033 174.600 0.394 0.000 1.247 144 S CA 0.303 58.843 58.200 0.566 0.000 1.053 144 S CB 0.903 64.390 63.200 0.479 0.000 0.925 144 S HN 1.187 nan 8.310 nan 0.000 0.491 145 T N -0.472 114.288 114.554 0.343 0.000 3.069 145 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 145 T C 0.339 175.156 174.700 0.194 0.000 1.053 145 T CA -0.173 62.066 62.100 0.232 0.000 0.964 145 T CB -0.035 68.935 68.868 0.170 0.000 1.005 145 T HN 0.282 nan 8.240 nan 0.000 0.532 146 V N 2.579 122.624 119.914 0.219 0.000 2.465 146 V HA 0.682 4.802 4.120 -0.000 0.000 0.279 146 V C 0.909 177.187 176.094 0.307 0.000 1.045 146 V CA -1.355 61.050 62.300 0.174 0.000 0.938 146 V CB 0.699 32.533 31.823 0.018 0.000 0.986 146 V HN 0.663 nan 8.190 nan 0.000 0.467 147 A N 4.055 127.039 122.820 0.275 0.000 2.567 147 A HA 0.452 4.772 4.320 -0.000 0.000 0.240 147 A C 1.552 179.406 177.584 0.449 0.000 1.053 147 A CA 0.799 53.035 52.037 0.333 0.000 0.755 147 A CB -0.606 18.587 19.000 0.321 0.000 0.978 147 A HN 2.217 nan 8.150 nan 0.000 0.507 148 G N 1.487 110.439 108.800 0.253 0.000 2.176 148 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 148 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 148 G C 0.142 175.054 174.900 0.020 0.000 0.979 148 G CA 0.452 45.624 45.100 0.120 0.000 0.641 148 G HN 1.092 nan 8.290 nan 0.000 0.530 149 H N 0.673 119.846 119.070 0.170 0.000 2.690 149 H HA 0.411 4.967 4.556 -0.000 0.000 0.280 149 H C 1.530 176.920 175.328 0.103 0.000 1.138 149 H CA -0.020 56.119 56.048 0.152 0.000 1.241 149 H CB 1.521 31.418 29.762 0.226 0.000 1.394 149 H HN 0.055 nan 8.280 nan 0.000 0.489 150 V N 2.767 122.725 119.914 0.073 0.000 2.295 150 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 150 V C 1.604 177.679 176.094 -0.031 0.000 1.049 150 V CA 1.982 64.292 62.300 0.018 0.000 1.024 150 V CB -0.524 31.279 31.823 -0.034 0.000 0.648 150 V HN 1.131 nan 8.190 nan 0.000 0.447 151 G N 1.332 110.033 108.800 -0.165 0.000 2.683 151 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.234 151 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.234 151 G C -0.078 174.177 174.900 -1.075 0.000 1.135 151 G CA 0.001 44.800 45.100 -0.502 0.000 0.975 151 G HN 0.874 nan 8.290 nan 0.000 0.511 152 R N -1.209 118.608 120.500 -1.138 0.000 2.680 152 R HA 0.784 5.124 4.340 -0.000 0.000 0.269 152 R C -1.567 174.584 176.300 -0.249 0.000 1.026 152 R CA -1.332 54.363 56.100 -0.676 0.000 0.889 152 R CB 1.403 31.566 30.300 -0.228 0.000 1.241 152 R HN 0.443 nan 8.270 nan 0.000 0.463 153 L N 2.226 123.522 121.223 0.121 0.000 2.265 153 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 153 L C -1.195 175.845 176.870 0.284 0.000 1.033 153 L CA -0.581 54.414 54.840 0.258 0.000 0.814 153 L CB 1.852 44.082 42.059 0.286 0.000 1.203 153 L HN 0.564 nan 8.230 nan 0.000 0.423 154 V N 6.258 126.240 119.914 0.113 0.000 2.334 154 V HA 0.393 4.513 4.120 -0.000 0.000 0.281 154 V C -0.128 176.001 176.094 0.058 0.000 1.016 154 V CA -0.502 61.885 62.300 0.145 0.000 0.832 154 V CB 0.709 32.567 31.823 0.059 0.000 0.999 154 V HN 0.457 nan 8.190 nan 0.000 0.439 155 F N 2.947 122.974 119.950 0.130 0.000 2.385 155 F HA 0.824 5.351 4.527 -0.000 0.000 0.336 155 F C 1.014 176.810 175.800 -0.008 0.000 1.100 155 F CA 0.237 58.269 58.000 0.054 0.000 1.116 155 F CB 1.875 40.932 39.000 0.094 0.000 1.166 155 F HN 0.681 nan 8.300 nan 0.000 0.511 156 G N 1.326 110.158 108.800 0.052 0.000 2.349 156 G HA2 0.347 4.307 3.960 -0.000 0.000 0.294 156 G HA3 0.347 4.307 3.960 -0.000 0.000 0.294 156 G C -2.446 172.357 174.900 -0.162 0.000 1.380 156 G CA -0.910 44.189 45.100 -0.003 0.000 0.811 156 G HN 0.358 nan 8.290 nan 0.000 0.519 157 Y N -0.704 119.617 120.300 0.036 0.000 2.341 157 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 157 Y C 0.063 175.961 175.900 -0.004 0.000 1.014 157 Y CA -0.673 57.431 58.100 0.006 0.000 1.111 157 Y CB 2.161 40.617 38.460 -0.007 0.000 1.194 157 Y HN 0.434 nan 8.280 nan 0.000 0.462 158 L N 3.616 124.902 121.223 0.105 0.000 2.295 158 L HA 0.671 5.011 4.340 -0.000 0.000 0.281 158 L C 0.346 177.242 176.870 0.042 0.000 1.018 158 L CA -0.573 54.302 54.840 0.058 0.000 0.841 158 L CB 0.623 42.696 42.059 0.025 0.000 1.218 158 L HN 0.804 nan 8.230 nan 0.000 0.424 159 A N 4.034 126.878 122.820 0.039 0.000 2.596 159 A HA 0.054 4.374 4.320 -0.000 0.000 0.300 159 A C 1.550 179.137 177.584 0.005 0.000 1.495 159 A CA 1.400 53.445 52.037 0.013 0.000 0.769 159 A CB -2.098 16.899 19.000 -0.004 0.000 1.047 159 A HN 2.383 nan 8.150 nan 0.000 0.436 160 G N -3.596 105.235 108.800 0.052 0.000 2.179 160 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.260 160 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.260 160 G C 0.305 175.284 174.900 0.131 0.000 0.977 160 G CA 0.481 45.608 45.100 0.046 0.000 0.641 160 G HN 1.848 nan 8.290 nan 0.000 0.533 161 V N 2.890 122.839 119.914 0.059 0.000 2.394 161 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 161 V C -1.690 174.378 176.094 -0.042 0.000 1.031 161 V CA -1.741 60.502 62.300 -0.096 0.000 0.881 161 V CB 1.813 33.509 31.823 -0.211 0.000 0.982 161 V HN 0.164 nan 8.190 nan 0.000 0.451 162 P HA 0.213 nan 4.420 nan 0.000 0.271 162 P C -0.667 176.547 177.300 -0.143 0.000 1.226 162 P CA 0.280 63.180 63.100 -0.333 0.000 0.765 162 P CB 1.175 32.698 31.700 -0.295 0.000 0.835 163 V N 1.491 121.318 119.914 -0.145 0.000 3.078 163 V HA 0.790 4.910 4.120 -0.000 0.000 0.311 163 V C -0.402 175.606 176.094 -0.145 0.000 1.138 163 V CA -1.435 60.809 62.300 -0.094 0.000 1.007 163 V CB 2.155 33.941 31.823 -0.062 0.000 1.045 163 V HN 0.521 nan 8.190 nan 0.000 0.432 164 M N 2.404 121.872 119.600 -0.221 0.000 2.383 164 M HA 0.823 5.303 4.480 -0.000 0.000 0.325 164 M C -1.065 175.066 176.300 -0.282 0.000 1.092 164 M CA -0.256 54.760 55.300 -0.473 0.000 0.961 164 M CB 1.686 33.738 32.600 -0.913 0.000 1.672 164 M HN 0.672 nan 8.290 nan 0.000 0.438 165 C N 5.097 124.249 119.300 -0.248 0.000 2.346 165 C HA 0.585 5.045 4.460 -0.000 0.000 0.326 165 C C -0.139 174.827 174.990 -0.040 0.000 1.224 165 C CA -0.575 58.381 59.018 -0.103 0.000 1.408 165 C CB 1.314 29.020 27.740 -0.057 0.000 2.089 165 C HN 1.072 nan 8.230 nan 0.000 0.456 166 M N 4.715 124.317 119.600 0.003 0.000 2.264 166 M HA 0.167 4.647 4.480 -0.000 0.000 0.340 166 M C 0.217 176.560 176.300 0.071 0.000 1.420 166 M CA 0.483 55.849 55.300 0.110 0.000 1.254 166 M CB 0.419 33.052 32.600 0.056 0.000 1.575 166 M HN 0.662 nan 8.290 nan 0.000 0.452 167 Q N 3.572 123.405 119.800 0.056 0.000 2.441 167 Q HA 0.441 4.781 4.340 -0.000 0.000 0.234 167 Q C -0.092 175.908 176.000 0.000 0.000 1.078 167 Q CA -0.070 55.727 55.803 -0.010 0.000 0.907 167 Q CB 0.572 29.280 28.738 -0.050 0.000 1.269 167 Q HN 0.924 nan 8.270 nan 0.000 0.502 168 G N 2.829 111.659 108.800 0.051 0.000 2.712 168 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 168 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 168 G C -0.966 174.032 174.900 0.163 0.000 1.181 168 G CA -0.283 44.959 45.100 0.237 0.000 0.762 168 G HN 0.818 nan 8.290 nan 0.000 0.641 169 R N -0.599 119.965 120.500 0.107 0.000 3.003 169 R HA 0.917 5.257 4.340 -0.000 0.000 0.251 169 R C -1.264 174.568 176.300 -0.780 0.000 1.265 169 R CA -1.150 54.620 56.100 -0.551 0.000 1.026 169 R CB 0.915 30.991 30.300 -0.374 0.000 1.307 169 R HN 0.634 nan 8.270 nan 0.000 0.475 170 F N 0.046 119.800 119.950 -0.326 0.000 2.482 170 F HA 0.474 5.001 4.527 -0.000 0.000 0.331 170 F C -0.491 175.094 175.800 -0.358 0.000 1.115 170 F CA -0.795 57.062 58.000 -0.238 0.000 0.955 170 F CB 1.713 40.539 39.000 -0.290 0.000 1.136 170 F HN 0.480 nan 8.300 nan 0.000 0.452 171 H N -0.296 118.798 119.070 0.041 0.000 2.524 171 H HA 0.267 4.823 4.556 -0.000 0.000 0.353 171 H C 0.552 175.710 175.328 -0.284 0.000 1.136 171 H CA -0.650 55.207 56.048 -0.318 0.000 1.193 171 H CB 1.292 30.389 29.762 -1.108 0.000 1.558 171 H HN 0.675 nan 8.280 nan 0.000 0.515 172 H N 1.911 120.882 119.070 -0.164 0.000 2.387 172 H HA -0.206 4.349 4.556 -0.000 0.000 0.299 172 H C 1.376 176.616 175.328 -0.146 0.000 1.099 172 H CA 2.177 58.147 56.048 -0.130 0.000 1.315 172 H CB -0.024 29.672 29.762 -0.110 0.000 1.380 172 H HN 0.782 nan 8.280 nan 0.000 0.513 173 Y N -0.378 119.904 120.300 -0.030 0.000 2.421 173 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 173 Y C 1.735 177.524 175.900 -0.185 0.000 1.136 173 Y CA 0.827 58.838 58.100 -0.148 0.000 1.255 173 Y CB -0.744 37.642 38.460 -0.123 0.000 0.991 173 Y HN 0.235 nan 8.280 nan 0.000 0.552 174 E N 0.490 120.529 120.200 -0.268 0.000 2.418 174 E HA 0.088 4.438 4.350 -0.000 0.000 0.197 174 E C 1.628 177.932 176.600 -0.494 0.000 1.026 174 E CA 0.662 56.891 56.400 -0.285 0.000 0.862 174 E CB -0.270 29.226 29.700 -0.340 0.000 0.799 174 E HN 0.766 nan 8.360 nan 0.000 0.518 175 G N 0.359 108.887 108.800 -0.454 0.000 2.179 175 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 175 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 175 G C -0.408 174.275 174.900 -0.362 0.000 0.990 175 G CA -0.397 44.455 45.100 -0.414 0.000 0.646 175 G HN 0.135 nan 8.290 nan 0.000 0.517 176 Y N 1.156 121.394 120.300 -0.104 0.000 2.336 176 Y HA 0.511 5.061 4.550 -0.000 0.000 0.335 176 Y C -1.709 174.226 175.900 0.058 0.000 1.046 176 Y CA -2.827 55.242 58.100 -0.053 0.000 1.198 176 Y CB 0.586 38.999 38.460 -0.078 0.000 1.182 176 Y HN -0.030 nan 8.280 nan 0.000 0.502 177 P HA 0.001 nan 4.420 nan 0.000 0.267 177 P C 0.809 178.145 177.300 0.059 0.000 1.201 177 P CA 0.115 63.317 63.100 0.170 0.000 0.775 177 P CB 0.811 32.560 31.700 0.083 0.000 0.854 178 L N 1.549 122.679 121.223 -0.154 0.000 2.079 178 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 178 L C 2.319 179.088 176.870 -0.168 0.000 1.081 178 L CA 2.072 56.694 54.840 -0.363 0.000 0.752 178 L CB -1.059 40.653 42.059 -0.579 0.000 0.896 178 L HN 0.441 nan 8.230 nan 0.000 0.433 179 A N 0.052 122.816 122.820 -0.093 0.000 1.933 179 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 179 A C 2.432 179.969 177.584 -0.078 0.000 1.175 179 A CA 1.907 53.907 52.037 -0.062 0.000 0.628 179 A CB -0.397 18.597 19.000 -0.010 0.000 0.814 179 A HN 0.346 nan 8.150 nan 0.000 0.444 180 K N -0.628 119.756 120.400 -0.028 0.000 2.057 180 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 180 K C 1.990 178.425 176.600 -0.275 0.000 1.050 180 K CA 1.599 57.821 56.287 -0.109 0.000 0.935 180 K CB -0.427 32.078 32.500 0.008 0.000 0.715 180 K HN 0.515 nan 8.250 nan 0.000 0.439 181 C N 0.378 119.614 119.300 -0.107 0.000 2.413 181 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 181 C C 2.692 177.694 174.990 0.020 0.000 1.265 181 C CA 1.113 60.152 59.018 0.034 0.000 1.752 181 C CB -0.841 26.975 27.740 0.127 0.000 1.998 181 C HN 0.630 nan 8.230 nan 0.000 0.489 182 A N -0.310 122.489 122.820 -0.034 0.000 2.195 182 A HA 0.072 4.392 4.320 -0.000 0.000 0.210 182 A C 2.052 179.512 177.584 -0.207 0.000 1.165 182 A CA 0.673 52.669 52.037 -0.069 0.000 0.806 182 A CB -0.576 18.419 19.000 -0.007 0.000 0.847 182 A HN 0.543 nan 8.150 nan 0.000 0.482 183 M N 1.060 120.458 119.600 -0.338 0.000 2.108 183 M HA -0.121 4.359 4.480 -0.000 0.000 0.257 183 M C -1.204 174.863 176.300 -0.389 0.000 1.071 183 M CA 2.303 57.305 55.300 -0.497 0.000 1.093 183 M CB -1.769 30.255 32.600 -0.960 0.000 1.345 183 M HN 0.110 nan 8.290 nan 0.000 0.403 184 P HA -0.122 nan 4.420 nan 0.000 0.217 184 P C 1.893 179.135 177.300 -0.097 0.000 1.148 184 P CA 1.299 64.297 63.100 -0.171 0.000 0.828 184 P CB -0.256 31.376 31.700 -0.114 0.000 0.783 185 V N 0.035 119.871 119.914 -0.129 0.000 2.392 185 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 185 V C 2.488 178.525 176.094 -0.095 0.000 1.059 185 V CA 1.745 63.985 62.300 -0.101 0.000 1.051 185 V CB -0.883 30.869 31.823 -0.120 0.000 0.658 185 V HN 0.118 nan 8.190 nan 0.000 0.455 186 R N -0.225 120.168 120.500 -0.178 0.000 2.092 186 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 186 R C 2.262 178.571 176.300 0.016 0.000 1.119 186 R CA 1.140 57.125 56.100 -0.192 0.000 0.970 186 R CB -0.972 29.082 30.300 -0.410 0.000 0.864 186 R HN 0.469 nan 8.270 nan 0.000 0.440 187 V N 1.987 121.895 119.914 -0.010 0.000 2.255 187 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 187 V C 2.551 178.690 176.094 0.076 0.000 1.051 187 V CA 1.969 64.303 62.300 0.057 0.000 1.018 187 V CB -0.535 31.349 31.823 0.102 0.000 0.641 187 V HN 0.225 nan 8.190 nan 0.000 0.445 188 M N -0.615 119.018 119.600 0.056 0.000 2.089 188 M HA -0.276 4.204 4.480 -0.000 0.000 0.257 188 M C 2.326 178.675 176.300 0.081 0.000 1.071 188 M CA 2.519 57.850 55.300 0.051 0.000 1.096 188 M CB -0.943 31.670 32.600 0.021 0.000 1.330 188 M HN 0.498 nan 8.290 nan 0.000 0.403 189 H N 0.834 119.912 119.070 0.013 0.000 2.321 189 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 189 H C 1.936 177.307 175.328 0.072 0.000 1.087 189 H CA 1.812 57.883 56.048 0.039 0.000 1.319 189 H CB -0.126 29.660 29.762 0.040 0.000 1.379 189 H HN 0.358 nan 8.280 nan 0.000 0.501 190 L N 0.451 121.681 121.223 0.011 0.000 2.141 190 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 190 L C 2.780 179.611 176.870 -0.065 0.000 1.094 190 L CA 0.649 55.451 54.840 -0.063 0.000 0.763 190 L CB -0.245 41.819 42.059 0.008 0.000 0.908 190 L HN 0.282 nan 8.230 nan 0.000 0.437 191 I N -0.427 120.139 120.570 -0.005 0.000 2.614 191 I HA -0.164 4.006 4.170 -0.000 0.000 0.258 191 I C 1.557 177.677 176.117 0.004 0.000 1.189 191 I CA 1.199 62.517 61.300 0.030 0.000 1.462 191 I CB -0.215 37.852 38.000 0.112 0.000 1.092 191 I HN 0.506 nan 8.210 nan 0.000 0.442 192 G N -0.315 108.458 108.800 -0.045 0.000 2.183 192 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.168 192 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.168 192 G C 0.182 175.084 174.900 0.003 0.000 1.008 192 G CA -0.366 44.707 45.100 -0.045 0.000 0.677 192 G HN 0.261 nan 8.290 nan 0.000 0.498 193 C N 2.340 121.656 119.300 0.027 0.000 2.648 193 C HA 0.487 4.947 4.460 -0.000 0.000 0.415 193 C C 2.166 177.212 174.990 0.094 0.000 1.366 193 C CA 0.891 59.950 59.018 0.069 0.000 1.756 193 C CB -0.003 27.775 27.740 0.063 0.000 2.549 193 C HN 0.716 nan 8.230 nan 0.000 0.597 194 T N -0.878 113.759 114.554 0.139 0.000 3.060 194 T HA 0.096 4.446 4.350 -0.000 0.000 0.249 194 T C 0.419 175.113 174.700 -0.011 0.000 1.079 194 T CA 0.680 62.849 62.100 0.115 0.000 1.013 194 T CB -0.040 68.930 68.868 0.171 0.000 0.975 194 T HN 0.817 nan 8.240 nan 0.000 0.518 195 H N 0.012 119.107 119.070 0.040 0.000 2.771 195 H HA 0.584 5.139 4.556 -0.000 0.000 0.361 195 H C -1.682 173.670 175.328 0.040 0.000 1.108 195 H CA -0.996 55.079 56.048 0.044 0.000 1.201 195 H CB 2.416 32.208 29.762 0.050 0.000 1.681 195 H HN 0.093 nan 8.280 nan 0.000 0.534 196 L N 4.182 125.473 121.223 0.114 0.000 2.333 196 L HA 0.460 4.800 4.340 -0.000 0.000 0.280 196 L C -1.088 175.863 176.870 0.136 0.000 1.004 196 L CA -0.405 54.484 54.840 0.081 0.000 0.820 196 L CB 0.913 42.978 42.059 0.009 0.000 1.247 196 L HN 0.499 nan 8.230 nan 0.000 0.416 197 I N 5.416 126.065 120.570 0.132 0.000 2.330 197 I HA 0.602 4.772 4.170 -0.000 0.000 0.289 197 I C -0.032 176.103 176.117 0.029 0.000 1.001 197 I CA -0.480 60.924 61.300 0.175 0.000 1.193 197 I CB 1.543 39.691 38.000 0.247 0.000 1.345 197 I HN 0.786 nan 8.210 nan 0.000 0.461 198 A N 4.764 127.551 122.820 -0.055 0.000 2.304 198 A HA 0.809 5.129 4.320 -0.000 0.000 0.323 198 A C -0.003 177.367 177.584 -0.357 0.000 1.195 198 A CA -0.438 51.498 52.037 -0.168 0.000 0.826 198 A CB 1.021 19.930 19.000 -0.152 0.000 1.184 198 A HN 0.693 nan 8.150 nan 0.000 0.496 199 T N 0.026 114.339 114.554 -0.403 0.000 2.908 199 T HA 0.784 5.134 4.350 -0.000 0.000 0.290 199 T C -0.661 173.803 174.700 -0.395 0.000 1.034 199 T CA -0.703 60.991 62.100 -0.677 0.000 1.010 199 T CB 1.508 69.971 68.868 -0.677 0.000 1.068 199 T HN 1.100 nan 8.240 nan 0.000 0.481 200 N N -0.207 118.277 118.700 -0.360 0.000 2.927 200 N HA 0.612 5.352 4.740 -0.000 0.000 0.248 200 N C -1.296 174.206 175.510 -0.013 0.000 1.443 200 N CA -1.093 51.886 53.050 -0.118 0.000 0.870 200 N CB 1.137 39.561 38.487 -0.106 0.000 1.444 200 N HN 0.963 nan 8.380 nan 0.000 0.519 201 A N -0.245 122.637 122.820 0.103 0.000 2.316 201 A HA 0.880 5.200 4.320 -0.000 0.000 0.284 201 A C -0.239 177.457 177.584 0.188 0.000 1.115 201 A CA 0.058 52.178 52.037 0.138 0.000 0.812 201 A CB 0.049 19.150 19.000 0.168 0.000 1.064 201 A HN 1.217 nan 8.150 nan 0.000 0.489 202 A N 0.628 123.550 122.820 0.169 0.000 2.594 202 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 202 A C 0.057 177.708 177.584 0.111 0.000 1.071 202 A CA -0.037 52.117 52.037 0.195 0.000 0.685 202 A CB 0.922 20.091 19.000 0.283 0.000 1.285 202 A HN 1.941 nan 8.150 nan 0.000 0.405 203 G N 0.065 108.903 108.800 0.064 0.000 2.403 203 G HA2 0.515 4.474 3.960 -0.000 0.000 0.259 203 G HA3 0.515 4.474 3.960 -0.000 0.000 0.259 203 G C 0.399 175.321 174.900 0.038 0.000 1.244 203 G CA 0.261 45.353 45.100 -0.013 0.000 0.849 203 G HN 1.361 nan 8.290 nan 0.000 0.532 204 G N 0.289 109.117 108.800 0.047 0.000 2.356 204 G HA2 0.500 4.460 3.960 -0.000 0.000 0.300 204 G HA3 0.500 4.460 3.960 -0.000 0.000 0.300 204 G C 0.798 175.675 174.900 -0.039 0.000 1.107 204 G CA 0.446 45.591 45.100 0.074 0.000 0.960 204 G HN 0.920 nan 8.290 nan 0.000 0.418 205 A N 3.314 126.075 122.820 -0.097 0.000 2.044 205 A HA 0.132 4.452 4.320 -0.000 0.000 0.213 205 A C 1.443 178.905 177.584 -0.204 0.000 1.169 205 A CA -0.045 51.920 52.037 -0.120 0.000 0.724 205 A CB -0.074 18.870 19.000 -0.094 0.000 0.840 205 A HN 0.563 nan 8.150 nan 0.000 0.463 206 N N 1.326 119.785 118.700 -0.401 0.000 2.416 206 N HA 0.094 4.834 4.740 -0.000 0.000 0.265 206 N C -1.972 173.325 175.510 -0.355 0.000 1.195 206 N CA -1.549 51.181 53.050 -0.532 0.000 0.943 206 N CB 1.259 39.067 38.487 -1.132 0.000 1.115 206 N HN 0.122 nan 8.380 nan 0.000 0.481 207 P HA -0.017 nan 4.420 nan 0.000 0.237 207 P C 0.439 177.723 177.300 -0.026 0.000 1.178 207 P CA 0.751 63.802 63.100 -0.081 0.000 0.766 207 P CB 0.399 32.065 31.700 -0.057 0.000 0.876 208 K N -1.331 119.055 120.400 -0.024 0.000 2.365 208 K HA -0.035 4.285 4.320 -0.000 0.000 0.199 208 K C 0.710 177.455 176.600 0.241 0.000 1.045 208 K CA 0.536 56.878 56.287 0.092 0.000 0.962 208 K CB -0.224 32.343 32.500 0.112 0.000 0.759 208 K HN 0.152 nan 8.250 nan 0.000 0.469 209 Y N 1.026 121.322 120.300 -0.007 0.000 2.281 209 Y HA 0.196 4.746 4.550 -0.000 0.000 0.337 209 Y C 0.892 176.785 175.900 -0.012 0.000 1.304 209 Y CA -0.796 57.298 58.100 -0.009 0.000 1.465 209 Y CB 0.452 38.909 38.460 -0.005 0.000 1.350 209 Y HN -0.175 nan 8.280 nan 0.000 0.575 210 R N -0.263 120.315 120.500 0.130 0.000 2.725 210 R HA 0.402 4.742 4.340 -0.000 0.000 0.277 210 R C -1.331 174.991 176.300 0.037 0.000 0.987 210 R CA -1.276 54.859 56.100 0.060 0.000 0.901 210 R CB 1.770 32.084 30.300 0.023 0.000 1.207 210 R HN 0.387 nan 8.270 nan 0.000 0.463 211 V N 1.809 121.739 119.914 0.027 0.000 2.681 211 V HA 0.084 4.204 4.120 -0.000 0.000 0.306 211 V C 1.575 177.664 176.094 -0.008 0.000 1.077 211 V CA 2.125 64.433 62.300 0.012 0.000 1.224 211 V CB 0.466 32.294 31.823 0.007 0.000 0.879 211 V HN 1.099 nan 8.190 nan 0.000 0.494 212 G N 3.593 112.384 108.800 -0.015 0.000 2.213 212 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.236 212 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.236 212 G C -0.060 174.796 174.900 -0.074 0.000 0.991 212 G CA 0.028 45.105 45.100 -0.037 0.000 0.629 212 G HN 0.695 nan 8.290 nan 0.000 0.517 213 D N 0.406 120.756 120.400 -0.084 0.000 2.423 213 D HA 0.425 5.065 4.640 -0.000 0.000 0.238 213 D C 0.835 177.035 176.300 -0.166 0.000 1.142 213 D CA 0.305 54.212 54.000 -0.155 0.000 0.884 213 D CB 0.755 41.428 40.800 -0.212 0.000 1.199 213 D HN 0.341 nan 8.370 nan 0.000 0.438 214 I N 2.137 122.559 120.570 -0.247 0.000 2.321 214 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 214 I C 0.209 176.189 176.117 -0.228 0.000 0.998 214 I CA -0.371 60.777 61.300 -0.254 0.000 1.227 214 I CB 0.985 38.651 38.000 -0.556 0.000 1.368 214 I HN 0.118 nan 8.210 nan 0.000 0.466 215 M N 8.019 127.553 119.600 -0.111 0.000 2.061 215 M HA 0.418 4.898 4.480 -0.000 0.000 0.346 215 M C -0.915 175.380 176.300 -0.009 0.000 1.112 215 M CA -0.760 54.468 55.300 -0.121 0.000 1.021 215 M CB 0.730 33.280 32.600 -0.083 0.000 1.530 215 M HN 0.452 nan 8.290 nan 0.000 0.437 216 L N 6.012 127.228 121.223 -0.010 0.000 2.540 216 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 216 L C -0.050 176.781 176.870 -0.064 0.000 1.212 216 L CA 0.262 55.109 54.840 0.012 0.000 0.893 216 L CB -0.130 41.981 42.059 0.087 0.000 1.138 216 L HN 0.657 nan 8.230 nan 0.000 0.491 217 I N 4.478 124.930 120.570 -0.197 0.000 2.363 217 I HA 0.018 4.188 4.170 -0.000 0.000 0.292 217 I C 1.207 177.088 176.117 -0.393 0.000 1.075 217 I CA 0.159 61.231 61.300 -0.381 0.000 1.333 217 I CB 0.925 38.522 38.000 -0.673 0.000 1.415 217 I HN 0.721 nan 8.210 nan 0.000 0.502 218 K N 3.570 123.842 120.400 -0.214 0.000 2.262 218 K HA 0.035 4.355 4.320 -0.000 0.000 0.200 218 K C 0.107 176.682 176.600 -0.043 0.000 1.049 218 K CA 0.781 57.031 56.287 -0.061 0.000 0.979 218 K CB 0.478 32.989 32.500 0.018 0.000 0.773 218 K HN 0.617 nan 8.250 nan 0.000 0.474 219 D N -0.951 119.338 120.400 -0.185 0.000 2.653 219 D HA 0.132 4.772 4.640 -0.000 0.000 0.258 219 D C -1.616 174.653 176.300 -0.052 0.000 1.252 219 D CA -0.494 53.484 54.000 -0.037 0.000 0.777 219 D CB 1.224 42.041 40.800 0.028 0.000 1.339 219 D HN 0.263 nan 8.370 nan 0.000 0.422 220 H N -0.867 118.293 119.070 0.151 0.000 2.855 220 H HA 0.792 5.348 4.556 -0.000 0.000 0.363 220 H C -0.845 174.526 175.328 0.072 0.000 1.185 220 H CA -0.876 55.248 56.048 0.126 0.000 1.174 220 H CB 0.894 30.799 29.762 0.238 0.000 1.857 220 H HN 0.232 nan 8.280 nan 0.000 0.565 221 I N 1.621 122.343 120.570 0.252 0.000 2.411 221 I HA 0.181 4.351 4.170 -0.000 0.000 0.284 221 I C -0.414 175.619 176.117 -0.139 0.000 1.012 221 I CA -0.655 60.690 61.300 0.074 0.000 1.119 221 I CB 1.315 39.324 38.000 0.016 0.000 1.261 221 I HN 0.567 nan 8.210 nan 0.000 0.448 222 N N 7.169 125.681 118.700 -0.314 0.000 2.949 222 N HA 0.289 5.029 4.740 -0.000 0.000 0.243 222 N C 0.784 175.795 175.510 -0.832 0.000 1.113 222 N CA -0.152 52.629 53.050 -0.449 0.000 0.980 222 N CB 0.528 38.844 38.487 -0.285 0.000 1.256 222 N HN 0.602 nan 8.380 nan 0.000 0.508 223 L N 1.388 122.226 121.223 -0.642 0.000 2.079 223 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 223 L C 2.146 178.876 176.870 -0.233 0.000 1.081 223 L CA 1.155 55.705 54.840 -0.483 0.000 0.752 223 L CB -0.259 41.684 42.059 -0.193 0.000 0.896 223 L HN 0.524 nan 8.230 nan 0.000 0.433 224 M N -0.478 119.008 119.600 -0.189 0.000 2.080 224 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 224 M C 2.347 178.596 176.300 -0.085 0.000 1.068 224 M CA 2.029 57.261 55.300 -0.112 0.000 1.109 224 M CB -0.932 31.586 32.600 -0.136 0.000 1.342 224 M HN 0.381 nan 8.290 nan 0.000 0.405 225 G N -0.190 108.538 108.800 -0.121 0.000 2.422 225 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 225 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 225 G C 1.150 176.126 174.900 0.126 0.000 1.146 225 G CA 0.397 45.479 45.100 -0.028 0.000 0.769 225 G HN 0.251 nan 8.290 nan 0.000 0.547 226 F N 1.896 121.846 119.950 -0.001 0.000 2.120 226 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 226 F C 2.928 178.726 175.800 -0.003 0.000 1.095 226 F CA 0.374 58.375 58.000 0.002 0.000 1.249 226 F CB -1.019 37.985 39.000 0.006 0.000 0.995 226 F HN 0.259 nan 8.300 nan 0.000 0.480 227 A N -0.841 122.096 122.820 0.194 0.000 2.235 227 A HA 0.394 4.714 4.320 -0.000 0.000 0.208 227 A C 2.017 179.639 177.584 0.063 0.000 1.172 227 A CA 0.996 53.096 52.037 0.104 0.000 0.786 227 A CB -1.052 17.991 19.000 0.073 0.000 0.804 227 A HN 0.685 nan 8.150 nan 0.000 0.479 228 G N -0.770 108.066 108.800 0.060 0.000 2.176 228 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 228 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 228 G C 0.067 174.967 174.900 0.001 0.000 0.986 228 G CA 0.170 45.289 45.100 0.032 0.000 0.643 228 G HN 0.591 nan 8.290 nan 0.000 0.522 229 N N 1.241 119.930 118.700 -0.019 0.000 2.602 229 N HA 0.371 5.111 4.740 -0.000 0.000 0.238 229 N C -0.733 174.711 175.510 -0.110 0.000 1.084 229 N CA -0.307 52.698 53.050 -0.074 0.000 0.952 229 N CB 0.067 38.498 38.487 -0.094 0.000 1.244 229 N HN 0.387 nan 8.380 nan 0.000 0.512 230 N N 3.099 121.745 118.700 -0.090 0.000 2.260 230 N HA 0.357 5.097 4.740 -0.000 0.000 0.293 230 N C -2.239 173.220 175.510 -0.085 0.000 1.058 230 N CA -1.562 51.441 53.050 -0.077 0.000 0.824 230 N CB 2.454 40.919 38.487 -0.037 0.000 1.551 230 N HN 0.206 nan 8.380 nan 0.000 0.475 231 P HA 0.008 nan 4.420 nan 0.000 0.230 231 P C 0.899 178.152 177.300 -0.079 0.000 1.158 231 P CA 0.758 63.811 63.100 -0.078 0.000 0.769 231 P CB 0.534 32.207 31.700 -0.046 0.000 0.807 232 L N -1.295 119.878 121.223 -0.083 0.000 2.640 232 L HA 0.198 4.538 4.340 -0.000 0.000 0.230 232 L C 1.497 178.315 176.870 -0.087 0.000 1.123 232 L CA -0.232 54.534 54.840 -0.123 0.000 0.900 232 L CB -0.394 41.562 42.059 -0.172 0.000 1.146 232 L HN -0.002 nan 8.230 nan 0.000 0.484 233 Q N 1.475 121.242 119.800 -0.056 0.000 2.286 233 Q HA 0.336 4.676 4.340 -0.000 0.000 0.290 233 Q C 0.400 176.382 176.000 -0.029 0.000 1.049 233 Q CA 1.128 56.910 55.803 -0.036 0.000 0.923 233 Q CB 0.614 29.336 28.738 -0.026 0.000 1.183 233 Q HN 0.346 nan 8.270 nan 0.000 0.383 234 G N 3.610 112.397 108.800 -0.022 0.000 2.373 234 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.634 234 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.634 234 G C -2.791 172.101 174.900 -0.014 0.000 1.267 234 G CA -0.990 44.103 45.100 -0.012 0.000 1.008 234 G HN 0.614 nan 8.290 nan 0.000 0.497 235 P HA 0.237 nan 4.420 nan 0.000 0.269 235 P C -0.343 176.966 177.300 0.014 0.000 1.209 235 P CA -0.320 62.781 63.100 0.002 0.000 0.776 235 P CB 0.470 32.176 31.700 0.010 0.000 0.876 236 N N 2.209 120.913 118.700 0.007 0.000 2.425 236 N HA 0.051 4.791 4.740 -0.000 0.000 0.268 236 N C -1.013 174.544 175.510 0.078 0.000 0.991 236 N CA -0.319 52.758 53.050 0.045 0.000 0.931 236 N CB 0.680 39.167 38.487 0.001 0.000 1.130 236 N HN 0.296 nan 8.380 nan 0.000 0.493 237 D N 2.852 123.347 120.400 0.159 0.000 2.365 237 D HA -0.002 4.638 4.640 -0.000 0.000 0.237 237 D C 1.283 177.619 176.300 0.061 0.000 1.190 237 D CA -0.125 53.927 54.000 0.086 0.000 0.867 237 D CB 0.819 41.674 40.800 0.092 0.000 1.050 237 D HN 0.653 nan 8.370 nan 0.000 0.491 238 E N 3.265 123.449 120.200 -0.028 0.000 2.331 238 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 238 E C 1.139 177.662 176.600 -0.128 0.000 1.008 238 E CA 0.583 56.947 56.400 -0.060 0.000 0.843 238 E CB 0.009 29.679 29.700 -0.050 0.000 0.761 238 E HN 0.394 nan 8.360 nan 0.000 0.507 239 R N -0.581 119.766 120.500 -0.255 0.000 2.189 239 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 239 R C 1.469 177.649 176.300 -0.200 0.000 1.092 239 R CA 1.249 57.134 56.100 -0.359 0.000 0.989 239 R CB -0.128 29.646 30.300 -0.875 0.000 0.876 239 R HN 0.193 nan 8.270 nan 0.000 0.457 240 F N -0.944 118.989 119.950 -0.027 0.000 2.188 240 F HA 0.278 4.805 4.527 0.000 0.000 0.289 240 F C 1.495 177.049 175.800 -0.409 0.000 1.082 240 F CA 0.965 58.898 58.000 -0.113 0.000 1.282 240 F CB -0.274 38.727 39.000 0.001 0.000 1.060 240 F HN 0.036 nan 8.300 nan 0.000 0.493 241 G N -1.608 107.009 108.800 -0.305 0.000 2.489 241 G HA2 0.408 4.368 3.960 -0.000 0.000 0.305 241 G HA3 0.408 4.368 3.960 -0.000 0.000 0.305 241 G C -3.073 171.677 174.900 -0.251 0.000 1.311 241 G CA -0.895 43.849 45.100 -0.592 0.000 0.813 241 G HN -0.251 nan 8.290 nan 0.000 0.480 242 P HA 0.244 nan 4.420 nan 0.000 0.274 242 P C 0.431 177.858 177.300 0.212 0.000 1.237 242 P CA -0.406 62.739 63.100 0.074 0.000 0.793 242 P CB 1.696 33.459 31.700 0.104 0.000 0.977 243 R N 1.586 122.082 120.500 -0.007 0.000 2.094 243 R HA -0.034 4.306 4.340 -0.000 0.000 0.239 243 R C 0.201 176.225 176.300 -0.460 0.000 1.137 243 R CA 1.609 57.504 56.100 -0.343 0.000 0.943 243 R CB -1.173 28.705 30.300 -0.704 0.000 0.850 243 R HN 0.502 nan 8.270 nan 0.000 0.433 244 F N -0.692 119.389 119.950 0.218 0.000 2.561 244 F HA 0.483 5.010 4.527 -0.000 0.000 0.321 244 F C -0.378 175.609 175.800 0.312 0.000 1.065 244 F CA -1.318 56.778 58.000 0.159 0.000 0.934 244 F CB 1.572 40.610 39.000 0.064 0.000 1.215 244 F HN -0.007 nan 8.300 nan 0.000 0.471 245 F N -1.218 118.882 119.950 0.250 0.000 2.703 245 F HA 0.814 5.341 4.527 -0.000 0.000 0.308 245 F C -0.466 175.406 175.800 0.121 0.000 1.126 245 F CA -1.592 56.501 58.000 0.155 0.000 0.959 245 F CB 0.805 39.878 39.000 0.121 0.000 1.297 245 F HN 0.699 nan 8.300 nan 0.000 0.441 246 G N 1.560 110.485 108.800 0.208 0.000 2.476 246 G HA2 0.479 4.439 3.960 -0.000 0.000 0.286 246 G HA3 0.479 4.439 3.960 -0.000 0.000 0.286 246 G C -0.031 174.959 174.900 0.150 0.000 1.177 246 G CA -0.893 44.266 45.100 0.098 0.000 0.870 246 G HN 0.686 nan 8.290 nan 0.000 0.528 247 M N 0.932 120.572 119.600 0.067 0.000 2.371 247 M HA 0.226 4.706 4.480 -0.000 0.000 0.246 247 M C 1.428 177.759 176.300 0.051 0.000 1.103 247 M CA -0.686 54.656 55.300 0.069 0.000 1.010 247 M CB -0.281 32.328 32.600 0.013 0.000 1.457 247 M HN 0.557 nan 8.290 nan 0.000 0.486 248 A N 2.167 125.021 122.820 0.057 0.000 2.546 248 A HA 0.203 4.523 4.320 -0.000 0.000 0.243 248 A C 0.827 178.442 177.584 0.050 0.000 1.063 248 A CA 0.191 52.258 52.037 0.051 0.000 0.757 248 A CB -0.180 18.850 19.000 0.049 0.000 0.991 248 A HN 0.686 nan 8.150 nan 0.000 0.503 249 N N 1.062 119.795 118.700 0.054 0.000 2.850 249 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 249 N C 0.981 176.509 175.510 0.031 0.000 1.060 249 N CA 1.488 54.573 53.050 0.059 0.000 0.825 249 N CB -1.954 36.566 38.487 0.054 0.000 1.132 249 N HN 0.757 nan 8.380 nan 0.000 0.564 250 T N -0.589 113.956 114.554 -0.015 0.000 2.665 250 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 250 T C 0.548 175.072 174.700 -0.294 0.000 1.035 250 T CA 1.365 63.367 62.100 -0.163 0.000 1.151 250 T CB -0.209 68.504 68.868 -0.258 0.000 0.862 250 T HN 0.344 nan 8.240 nan 0.000 0.438 251 Y N 2.075 122.400 120.300 0.042 0.000 2.556 251 Y HA 0.326 4.876 4.550 0.000 0.000 0.352 251 Y C 0.272 176.237 175.900 0.107 0.000 1.006 251 Y CA -1.818 56.322 58.100 0.065 0.000 1.277 251 Y CB -0.149 38.330 38.460 0.032 0.000 1.136 251 Y HN 0.117 nan 8.280 nan 0.000 0.523 252 D N 5.377 125.912 120.400 0.224 0.000 2.451 252 D HA -0.002 4.638 4.640 -0.000 0.000 0.254 252 D C -1.709 174.718 176.300 0.210 0.000 1.204 252 D CA -1.012 53.098 54.000 0.183 0.000 0.896 252 D CB 1.126 42.029 40.800 0.171 0.000 1.136 252 D HN 0.261 nan 8.370 nan 0.000 0.499 253 P HA -0.158 nan 4.420 nan 0.000 0.216 253 P C 0.792 178.166 177.300 0.123 0.000 1.150 253 P CA 1.301 64.485 63.100 0.139 0.000 0.837 253 P CB 0.205 31.967 31.700 0.104 0.000 0.786 254 K N -0.729 119.740 120.400 0.114 0.000 2.097 254 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 254 K C 2.016 178.651 176.600 0.058 0.000 1.050 254 K CA 1.024 57.367 56.287 0.093 0.000 0.938 254 K CB -0.551 32.019 32.500 0.118 0.000 0.718 254 K HN 0.144 nan 8.250 nan 0.000 0.442 255 L N 0.747 122.026 121.223 0.093 0.000 2.156 255 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 255 L C 1.920 178.806 176.870 0.026 0.000 1.095 255 L CA 1.057 55.888 54.840 -0.014 0.000 0.770 255 L CB -0.444 41.642 42.059 0.045 0.000 0.914 255 L HN 0.298 nan 8.230 nan 0.000 0.439 256 N N -0.334 118.518 118.700 0.252 0.000 2.142 256 N HA -0.243 4.497 4.740 -0.000 0.000 0.186 256 N C 1.864 177.466 175.510 0.152 0.000 1.023 256 N CA 0.913 54.155 53.050 0.320 0.000 0.852 256 N CB 0.023 38.675 38.487 0.275 0.000 0.998 256 N HN 0.230 nan 8.380 nan 0.000 0.424 257 Q N 1.780 121.627 119.800 0.079 0.000 2.061 257 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 257 Q C 1.920 177.894 176.000 -0.044 0.000 0.984 257 Q CA 1.709 57.527 55.803 0.026 0.000 0.846 257 Q CB -0.430 28.323 28.738 0.025 0.000 0.902 257 Q HN 0.227 nan 8.270 nan 0.000 0.421 258 Q N -0.520 119.192 119.800 -0.146 0.000 2.119 258 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 258 Q C 1.826 177.689 176.000 -0.227 0.000 0.972 258 Q CA 1.855 57.482 55.803 -0.293 0.000 0.847 258 Q CB -0.698 27.624 28.738 -0.693 0.000 0.903 258 Q HN 0.449 nan 8.270 nan 0.000 0.433 259 A N 0.312 123.029 122.820 -0.173 0.000 1.978 259 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 259 A C 1.938 179.604 177.584 0.137 0.000 1.170 259 A CA 1.786 53.801 52.037 -0.037 0.000 0.636 259 A CB -0.405 18.721 19.000 0.211 0.000 0.810 259 A HN 0.401 nan 8.150 nan 0.000 0.448 260 K N -0.639 119.808 120.400 0.079 0.000 2.103 260 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 260 K C 1.842 178.459 176.600 0.029 0.000 1.052 260 K CA 1.179 57.504 56.287 0.062 0.000 0.945 260 K CB -0.278 32.248 32.500 0.043 0.000 0.722 260 K HN 0.284 nan 8.250 nan 0.000 0.443 261 V N 1.764 121.673 119.914 -0.008 0.000 2.255 261 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 261 V C 2.148 178.233 176.094 -0.015 0.000 1.051 261 V CA 1.784 64.069 62.300 -0.025 0.000 1.018 261 V CB -0.412 31.376 31.823 -0.059 0.000 0.641 261 V HN 0.265 nan 8.190 nan 0.000 0.445 262 I N 0.430 120.985 120.570 -0.025 0.000 2.208 262 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 262 I C 2.691 178.860 176.117 0.087 0.000 1.097 262 I CA 1.557 62.858 61.300 0.002 0.000 1.363 262 I CB -0.656 37.295 38.000 -0.082 0.000 1.051 262 I HN 0.297 nan 8.210 nan 0.000 0.413 263 A N 0.634 123.541 122.820 0.145 0.000 1.892 263 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 263 A C 2.418 180.014 177.584 0.020 0.000 1.188 263 A CA 2.047 54.134 52.037 0.083 0.000 0.631 263 A CB -0.719 18.300 19.000 0.032 0.000 0.822 263 A HN 0.331 nan 8.150 nan 0.000 0.447 264 R N -0.628 119.880 120.500 0.014 0.000 2.091 264 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 264 R C 2.481 178.780 176.300 -0.001 0.000 1.136 264 R CA 1.989 58.089 56.100 0.000 0.000 0.959 264 R CB -0.302 29.997 30.300 -0.002 0.000 0.856 264 R HN 0.738 nan 8.270 nan 0.000 0.437 265 Q N -0.047 119.755 119.800 0.003 0.000 2.135 265 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 265 Q C 1.899 177.899 176.000 0.001 0.000 0.981 265 Q CA 1.757 57.558 55.803 -0.002 0.000 0.856 265 Q CB -0.103 28.630 28.738 -0.008 0.000 0.902 265 Q HN 0.577 nan 8.270 nan 0.000 0.425 266 I N -4.578 115.999 120.570 0.011 0.000 3.928 266 I HA 0.422 4.592 4.170 -0.000 0.000 0.335 266 I C 0.761 176.874 176.117 -0.007 0.000 1.325 266 I CA 0.472 61.777 61.300 0.008 0.000 1.107 266 I CB 0.316 38.332 38.000 0.028 0.000 1.014 266 I HN 0.207 nan 8.210 nan 0.000 0.400 267 G N 3.192 111.985 108.800 -0.013 0.000 2.141 267 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 267 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 267 G C 0.535 175.412 174.900 -0.038 0.000 0.982 267 G CA 0.407 45.493 45.100 -0.023 0.000 0.662 267 G HN 0.771 nan 8.290 nan 0.000 0.527 268 I N -2.375 118.164 120.570 -0.052 0.000 3.941 268 I HA 0.474 4.644 4.170 -0.000 0.000 0.335 268 I C 1.539 177.597 176.117 -0.098 0.000 1.402 268 I CA 0.355 61.601 61.300 -0.089 0.000 1.112 268 I CB 0.200 38.115 38.000 -0.141 0.000 1.043 268 I HN -0.004 nan 8.210 nan 0.000 0.395 269 E N 1.555 121.716 120.200 -0.065 0.000 2.219 269 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 269 E C 1.289 177.850 176.600 -0.065 0.000 0.998 269 E CA 1.278 57.643 56.400 -0.058 0.000 0.818 269 E CB -0.658 29.022 29.700 -0.033 0.000 0.741 269 E HN 0.582 nan 8.360 nan 0.000 0.477 270 N N 0.586 119.249 118.700 -0.062 0.000 2.467 270 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 270 N C 0.143 175.605 175.510 -0.080 0.000 1.106 270 N CA 0.539 53.555 53.050 -0.058 0.000 0.892 270 N CB 0.322 38.784 38.487 -0.042 0.000 0.969 270 N HN 0.255 nan 8.380 nan 0.000 0.454 271 E N 0.337 120.471 120.200 -0.110 0.000 2.585 271 E HA 0.203 4.553 4.350 -0.000 0.000 0.206 271 E C -0.777 175.700 176.600 -0.206 0.000 1.007 271 E CA -0.153 56.160 56.400 -0.145 0.000 1.028 271 E CB 0.495 30.112 29.700 -0.139 0.000 1.087 271 E HN 0.033 nan 8.360 nan 0.000 0.455 272 L N 1.541 122.651 121.223 -0.189 0.000 2.342 272 L HA 0.468 4.808 4.340 -0.000 0.000 0.276 272 L C -0.921 175.833 176.870 -0.193 0.000 0.997 272 L CA -0.544 54.170 54.840 -0.210 0.000 0.838 272 L CB 0.518 42.480 42.059 -0.162 0.000 1.224 272 L HN -0.128 nan 8.230 nan 0.000 0.416 273 R N 3.127 123.466 120.500 -0.269 0.000 2.893 273 R HA 0.651 4.991 4.340 -0.000 0.000 0.245 273 R C -0.948 175.265 176.300 -0.144 0.000 1.192 273 R CA -0.844 55.085 56.100 -0.284 0.000 1.077 273 R CB 0.999 30.856 30.300 -0.738 0.000 1.253 273 R HN 0.635 nan 8.270 nan 0.000 0.505 274 E N -0.640 119.530 120.200 -0.050 0.000 2.291 274 E HA 0.574 4.924 4.350 -0.000 0.000 0.276 274 E C -1.067 175.589 176.600 0.093 0.000 0.896 274 E CA -0.492 55.920 56.400 0.021 0.000 0.774 274 E CB 1.839 31.563 29.700 0.039 0.000 1.227 274 E HN 0.764 nan 8.360 nan 0.000 0.413 275 G N 1.254 110.110 108.800 0.093 0.000 2.494 275 G HA2 0.371 4.331 3.960 -0.000 0.000 0.308 275 G HA3 0.371 4.331 3.960 -0.000 0.000 0.308 275 G C -1.507 173.436 174.900 0.071 0.000 1.263 275 G CA -0.430 44.748 45.100 0.130 0.000 0.840 275 G HN 0.354 nan 8.290 nan 0.000 0.479 276 V N 0.738 120.703 119.914 0.085 0.000 2.398 276 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 276 V C -0.836 175.326 176.094 0.113 0.000 1.026 276 V CA -0.598 61.741 62.300 0.066 0.000 0.868 276 V CB 1.136 32.990 31.823 0.051 0.000 0.982 276 V HN 0.713 nan 8.190 nan 0.000 0.443 277 Y N 3.398 123.686 120.300 -0.021 0.000 2.457 277 Y HA 0.703 5.253 4.550 -0.000 0.000 0.333 277 Y C 0.181 176.094 175.900 0.023 0.000 1.119 277 Y CA -0.114 57.983 58.100 -0.005 0.000 1.143 277 Y CB 2.088 40.519 38.460 -0.048 0.000 1.230 277 Y HN 0.641 nan 8.280 nan 0.000 0.469 278 T N 4.267 118.426 114.554 -0.658 0.000 2.906 278 T HA 0.397 4.747 4.350 -0.000 0.000 0.295 278 T C -1.853 172.367 174.700 -0.800 0.000 1.061 278 T CA -0.574 61.216 62.100 -0.517 0.000 1.000 278 T CB 0.629 69.347 68.868 -0.250 0.000 1.103 278 T HN 0.841 nan 8.240 nan 0.000 0.486 279 C N 6.846 125.910 119.300 -0.395 0.000 2.293 279 C HA 0.749 5.209 4.460 -0.000 0.000 0.323 279 C C -0.472 174.466 174.990 -0.087 0.000 1.240 279 C CA -0.728 58.180 59.018 -0.183 0.000 1.497 279 C CB -1.885 25.872 27.740 0.029 0.000 2.171 279 C HN 0.810 nan 8.230 nan 0.000 0.465 280 L N 5.146 126.340 121.223 -0.048 0.000 2.387 280 L HA 0.490 4.830 4.340 -0.000 0.000 0.266 280 L C 1.680 178.594 176.870 0.074 0.000 1.059 280 L CA -0.130 54.707 54.840 -0.004 0.000 0.801 280 L CB 1.019 43.068 42.059 -0.016 0.000 1.223 280 L HN 0.839 nan 8.230 nan 0.000 0.456 281 G N 0.218 109.068 108.800 0.083 0.000 2.422 281 G HA2 0.171 4.131 3.960 -0.000 0.000 0.218 281 G HA3 0.171 4.131 3.960 -0.000 0.000 0.218 281 G C 0.852 175.846 174.900 0.156 0.000 1.146 281 G CA 0.650 45.840 45.100 0.151 0.000 0.769 281 G HN 1.012 nan 8.290 nan 0.000 0.547 282 G N 0.660 109.484 108.800 0.040 0.000 2.598 282 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.269 282 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.269 282 G C -0.582 174.252 174.900 -0.111 0.000 1.289 282 G CA 0.472 45.514 45.100 -0.098 0.000 0.926 282 G HN 0.464 nan 8.290 nan 0.000 0.567 283 P HA 0.101 nan 4.420 nan 0.000 0.251 283 P C 0.560 177.489 177.300 -0.618 0.000 1.223 283 P CA 0.678 63.399 63.100 -0.631 0.000 0.796 283 P CB -0.374 30.869 31.700 -0.761 0.000 1.068 284 N N 0.073 118.540 118.700 -0.389 0.000 2.482 284 N HA 0.079 4.819 4.740 -0.000 0.000 0.260 284 N C -0.347 174.950 175.510 -0.354 0.000 1.236 284 N CA -0.358 52.489 53.050 -0.338 0.000 0.938 284 N CB -0.012 38.394 38.487 -0.136 0.000 1.128 284 N HN -0.218 nan 8.380 nan 0.000 0.448 285 F N -0.160 119.770 119.950 -0.033 0.000 2.368 285 F HA 0.281 4.808 4.527 0.000 0.000 0.308 285 F C 1.003 176.804 175.800 0.000 0.000 1.198 285 F CA -0.504 57.478 58.000 -0.030 0.000 1.130 285 F CB 0.316 39.308 39.000 -0.013 0.000 1.300 285 F HN 0.441 nan 8.300 nan 0.000 0.537 286 E N -0.369 119.965 120.200 0.223 0.000 2.343 286 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 286 E C 0.058 176.726 176.600 0.113 0.000 1.047 286 E CA -0.481 55.987 56.400 0.114 0.000 0.874 286 E CB 0.383 30.122 29.700 0.065 0.000 1.033 286 E HN 0.560 nan 8.360 nan 0.000 0.409 287 T N -1.671 112.929 114.554 0.077 0.000 2.766 287 T HA 0.087 4.437 4.350 -0.000 0.000 0.295 287 T C 1.278 175.991 174.700 0.020 0.000 1.024 287 T CA -0.705 61.435 62.100 0.066 0.000 1.018 287 T CB 0.586 69.501 68.868 0.079 0.000 1.002 287 T HN 0.123 nan 8.240 nan 0.000 0.532 288 V N 1.748 121.639 119.914 -0.040 0.000 2.295 288 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 288 V C 3.132 179.180 176.094 -0.077 0.000 1.049 288 V CA 2.325 64.519 62.300 -0.177 0.000 1.024 288 V CB -1.679 29.768 31.823 -0.626 0.000 0.648 288 V HN 1.079 nan 8.190 nan 0.000 0.447 289 A N -0.471 122.370 122.820 0.036 0.000 1.933 289 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 289 A C 2.154 179.759 177.584 0.035 0.000 1.175 289 A CA 1.954 54.034 52.037 0.070 0.000 0.628 289 A CB -0.454 18.619 19.000 0.120 0.000 0.814 289 A HN 0.645 nan 8.150 nan 0.000 0.444 290 E N -0.444 119.774 120.200 0.030 0.000 2.031 290 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 290 E C 2.005 178.607 176.600 0.004 0.000 0.994 290 E CA 1.358 57.770 56.400 0.021 0.000 0.800 290 E CB -0.307 29.408 29.700 0.026 0.000 0.752 290 E HN 0.374 nan 8.360 nan 0.000 0.447 291 V N 1.604 121.514 119.914 -0.007 0.000 2.287 291 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 291 V C 2.138 178.215 176.094 -0.028 0.000 1.053 291 V CA 1.873 64.159 62.300 -0.023 0.000 1.027 291 V CB -0.421 31.382 31.823 -0.032 0.000 0.646 291 V HN 0.204 nan 8.190 nan 0.000 0.447 292 K N -0.437 119.947 120.400 -0.027 0.000 2.026 292 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 292 K C 2.247 178.843 176.600 -0.006 0.000 1.048 292 K CA 2.073 58.348 56.287 -0.019 0.000 0.929 292 K CB -0.322 32.173 32.500 -0.009 0.000 0.713 292 K HN 0.480 nan 8.250 nan 0.000 0.439 293 M N 1.064 120.667 119.600 0.005 0.000 2.080 293 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 293 M C 1.841 178.144 176.300 0.006 0.000 1.068 293 M CA 1.714 57.021 55.300 0.012 0.000 1.109 293 M CB -0.137 32.476 32.600 0.021 0.000 1.342 293 M HN 0.095 nan 8.290 nan 0.000 0.405 294 L N -0.106 121.115 121.223 -0.003 0.000 2.083 294 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 294 L C 2.530 179.388 176.870 -0.019 0.000 1.083 294 L CA 1.297 56.130 54.840 -0.011 0.000 0.752 294 L CB -0.739 41.305 42.059 -0.026 0.000 0.899 294 L HN 0.360 nan 8.230 nan 0.000 0.433 295 S N -0.004 115.678 115.700 -0.029 0.000 2.359 295 S HA -0.276 4.194 4.470 -0.000 0.000 0.224 295 S C 1.950 176.536 174.600 -0.022 0.000 1.035 295 S CA 1.956 60.133 58.200 -0.038 0.000 1.018 295 S CB -0.393 62.777 63.200 -0.050 0.000 0.876 295 S HN 0.449 nan 8.310 nan 0.000 0.448 296 M N 1.167 120.761 119.600 -0.011 0.000 2.202 296 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 296 M C 1.450 177.756 176.300 0.009 0.000 1.063 296 M CA 1.523 56.822 55.300 -0.001 0.000 1.097 296 M CB -0.298 32.305 32.600 0.004 0.000 1.382 296 M HN 0.233 nan 8.290 nan 0.000 0.413 297 L N -0.155 121.077 121.223 0.015 0.000 2.478 297 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 297 L C 1.343 178.232 176.870 0.030 0.000 1.140 297 L CA 0.627 55.486 54.840 0.032 0.000 0.842 297 L CB -0.394 41.693 42.059 0.047 0.000 0.953 297 L HN 0.748 nan 8.230 nan 0.000 0.452 298 G N -0.250 108.557 108.800 0.012 0.000 2.143 298 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.175 298 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.175 298 G C 0.018 174.920 174.900 0.003 0.000 1.004 298 G CA -0.323 44.783 45.100 0.010 0.000 0.671 298 G HN 0.026 nan 8.290 nan 0.000 0.512 299 V N 1.314 121.221 119.914 -0.011 0.000 2.530 299 V HA 0.311 4.431 4.120 -0.000 0.000 0.282 299 V C 0.930 176.996 176.094 -0.048 0.000 1.048 299 V CA 0.371 62.657 62.300 -0.023 0.000 0.997 299 V CB 1.488 33.285 31.823 -0.043 0.000 0.987 299 V HN 0.295 nan 8.190 nan 0.000 0.477 300 D N 2.913 123.296 120.400 -0.028 0.000 2.324 300 D HA 0.243 4.882 4.640 -0.000 0.000 0.212 300 D C 0.604 176.888 176.300 -0.027 0.000 0.984 300 D CA 0.775 54.718 54.000 -0.095 0.000 0.885 300 D CB 1.013 41.806 40.800 -0.012 0.000 0.996 300 D HN 0.620 nan 8.370 nan 0.000 0.505 301 A N 0.911 123.774 122.820 0.072 0.000 2.381 301 A HA 0.627 4.947 4.320 -0.000 0.000 0.299 301 A C -0.884 176.707 177.584 0.011 0.000 1.049 301 A CA -0.526 51.593 52.037 0.135 0.000 0.715 301 A CB 1.276 20.458 19.000 0.303 0.000 1.222 301 A HN 0.007 nan 8.150 nan 0.000 0.428 302 I N 2.813 123.376 120.570 -0.011 0.000 2.355 302 I HA 0.586 4.756 4.170 -0.000 0.000 0.288 302 I C 0.776 176.869 176.117 -0.040 0.000 0.999 302 I CA -0.188 61.042 61.300 -0.116 0.000 1.163 302 I CB 1.914 39.877 38.000 -0.062 0.000 1.316 302 I HN 0.769 nan 8.210 nan 0.000 0.454 303 G N 5.142 113.830 108.800 -0.187 0.000 3.222 303 G HA2 0.730 4.690 3.960 -0.000 0.000 0.263 303 G HA3 0.730 4.690 3.960 -0.000 0.000 0.263 303 G C -0.368 174.581 174.900 0.083 0.000 1.312 303 G CA -0.585 44.583 45.100 0.112 0.000 0.934 303 G HN 0.491 nan 8.290 nan 0.000 0.577 304 M N 1.093 120.850 119.600 0.261 0.000 3.262 304 M HA 0.319 4.799 4.480 -0.000 0.000 0.450 304 M C -0.006 176.514 176.300 0.367 0.000 1.524 304 M CA -0.288 55.182 55.300 0.284 0.000 0.770 304 M CB 1.175 33.983 32.600 0.347 0.000 1.459 304 M HN 0.603 nan 8.290 nan 0.000 0.517 305 S N -2.477 113.434 115.700 0.353 0.000 2.873 305 S HA 0.721 5.191 4.470 -0.000 0.000 0.303 305 S C 0.409 175.020 174.600 0.018 0.000 1.222 305 S CA 0.378 58.703 58.200 0.207 0.000 0.923 305 S CB 1.988 65.276 63.200 0.148 0.000 1.286 305 S HN 0.220 nan 8.310 nan 0.000 0.571 306 T N -0.130 114.238 114.554 -0.311 0.000 13.126 306 T HA -0.250 4.100 4.350 -0.000 0.000 0.416 306 T C 1.330 175.836 174.700 -0.323 0.000 1.468 306 T CA 1.515 63.439 62.100 -0.294 0.000 2.402 306 T CB -2.119 66.580 68.868 -0.280 0.000 2.777 306 T HN 1.048 nan 8.240 nan 0.000 0.620 307 V N 3.353 123.146 119.914 -0.201 0.000 2.324 307 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 307 V C 2.353 178.317 176.094 -0.216 0.000 1.060 307 V CA 2.709 64.886 62.300 -0.205 0.000 1.042 307 V CB -0.795 30.856 31.823 -0.287 0.000 0.650 307 V HN 0.827 nan 8.190 nan 0.000 0.450 308 H N -0.350 118.666 119.070 -0.089 0.000 2.470 308 H HA 0.002 4.558 4.556 -0.000 0.000 0.289 308 H C 2.012 177.298 175.328 -0.070 0.000 1.033 308 H CA 1.246 57.242 56.048 -0.086 0.000 1.331 308 H CB -0.247 29.449 29.762 -0.110 0.000 1.414 308 H HN 0.506 nan 8.280 nan 0.000 0.545 309 E N 1.159 121.185 120.200 -0.291 0.000 2.051 309 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 309 E C 2.391 178.925 176.600 -0.111 0.000 0.991 309 E CA 1.458 57.756 56.400 -0.170 0.000 0.799 309 E CB -0.113 29.455 29.700 -0.220 0.000 0.748 309 E HN 0.569 nan 8.360 nan 0.000 0.449 310 I N -0.880 119.630 120.570 -0.100 0.000 2.439 310 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 310 I C 1.989 178.097 176.117 -0.014 0.000 1.139 310 I CA 1.181 62.440 61.300 -0.068 0.000 1.438 310 I CB -0.073 37.873 38.000 -0.090 0.000 1.085 310 I HN -0.006 nan 8.210 nan 0.000 0.427 311 I N 1.231 121.832 120.570 0.051 0.000 2.226 311 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 311 I C 2.432 178.623 176.117 0.124 0.000 1.100 311 I CA 1.947 63.343 61.300 0.160 0.000 1.374 311 I CB -0.729 37.367 38.000 0.159 0.000 1.057 311 I HN 0.310 nan 8.210 nan 0.000 0.413 312 T N 0.735 115.302 114.554 0.021 0.000 2.720 312 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 312 T C 2.031 176.670 174.700 -0.101 0.000 1.037 312 T CA 1.503 63.573 62.100 -0.051 0.000 1.144 312 T CB -0.353 68.453 68.868 -0.103 0.000 0.864 312 T HN 0.493 nan 8.240 nan 0.000 0.444 313 A N 2.039 124.798 122.820 -0.101 0.000 1.877 313 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 313 A C 2.402 179.884 177.584 -0.169 0.000 1.186 313 A CA 1.078 53.038 52.037 -0.129 0.000 0.620 313 A CB -0.353 18.588 19.000 -0.098 0.000 0.822 313 A HN 0.212 nan 8.150 nan 0.000 0.443 314 R N -0.794 119.622 120.500 -0.140 0.000 2.105 314 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 314 R C 2.042 178.029 176.300 -0.523 0.000 1.135 314 R CA 1.854 57.826 56.100 -0.213 0.000 0.967 314 R CB -1.273 29.020 30.300 -0.013 0.000 0.861 314 R HN 0.839 nan 8.270 nan 0.000 0.442 315 H N 0.153 118.797 119.070 -0.710 0.000 2.353 315 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 315 H C 1.648 176.673 175.328 -0.505 0.000 1.090 315 H CA 1.787 57.309 56.048 -0.878 0.000 1.327 315 H CB -0.257 29.235 29.762 -0.451 0.000 1.383 315 H HN 0.109 nan 8.280 nan 0.000 0.508 316 C N 0.433 119.449 119.300 -0.473 0.000 2.443 316 C HA 0.148 4.608 4.460 -0.000 0.000 0.290 316 C C 2.060 176.811 174.990 -0.397 0.000 1.476 316 C CA 0.982 59.663 59.018 -0.562 0.000 1.772 316 C CB -1.485 25.893 27.740 -0.603 0.000 1.714 316 C HN 0.953 nan 8.230 nan 0.000 0.562 317 G N 0.010 108.613 108.800 -0.329 0.000 2.155 317 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 317 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 317 G C 0.059 174.874 174.900 -0.141 0.000 0.983 317 G CA 0.222 45.199 45.100 -0.205 0.000 0.676 317 G HN 0.547 nan 8.290 nan 0.000 0.528 318 M N 1.139 120.652 119.600 -0.144 0.000 2.248 318 M HA 0.301 4.781 4.480 -0.000 0.000 0.337 318 M C 0.845 177.036 176.300 -0.181 0.000 1.121 318 M CA 0.513 55.736 55.300 -0.128 0.000 1.155 318 M CB 0.478 33.029 32.600 -0.082 0.000 1.514 318 M HN 0.106 nan 8.290 nan 0.000 0.452 319 T N 1.998 116.370 114.554 -0.303 0.000 2.869 319 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 319 T C -0.592 174.025 174.700 -0.139 0.000 0.987 319 T CA -0.495 61.434 62.100 -0.285 0.000 1.109 319 T CB 0.148 68.700 68.868 -0.527 0.000 0.932 319 T HN 0.663 nan 8.240 nan 0.000 0.518 320 C N 3.634 122.912 119.300 -0.037 0.000 2.456 320 C HA 0.774 5.234 4.460 -0.000 0.000 0.325 320 C C -0.474 174.645 174.990 0.215 0.000 1.217 320 C CA -1.101 57.936 59.018 0.032 0.000 1.687 320 C CB 0.089 27.756 27.740 -0.122 0.000 2.270 320 C HN 0.913 nan 8.230 nan 0.000 0.499 321 F N 2.017 122.038 119.950 0.118 0.000 2.556 321 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 321 F C -0.298 175.630 175.800 0.213 0.000 1.106 321 F CA -0.314 57.804 58.000 0.196 0.000 0.911 321 F CB 1.157 40.261 39.000 0.174 0.000 1.190 321 F HN 0.823 nan 8.300 nan 0.000 0.448 322 A N 5.105 127.572 122.820 -0.589 0.000 2.572 322 A HA 0.860 5.180 4.320 -0.000 0.000 0.295 322 A C -2.027 175.227 177.584 -0.550 0.000 1.072 322 A CA -0.507 51.247 52.037 -0.472 0.000 0.691 322 A CB 1.293 20.232 19.000 -0.101 0.000 1.291 322 A HN 1.184 nan 8.150 nan 0.000 0.404 323 F N -0.898 118.800 119.950 -0.420 0.000 2.668 323 F HA 0.827 5.354 4.527 -0.000 0.000 0.309 323 F C -0.531 175.148 175.800 -0.203 0.000 1.117 323 F CA -0.774 57.056 58.000 -0.282 0.000 0.951 323 F CB 1.289 40.213 39.000 -0.127 0.000 1.323 323 F HN 0.355 nan 8.300 nan 0.000 0.451 324 S N 2.290 118.028 115.700 0.063 0.000 2.475 324 S HA 0.632 5.102 4.470 -0.000 0.000 0.298 324 S C -1.108 173.618 174.600 0.210 0.000 1.119 324 S CA -0.586 57.648 58.200 0.056 0.000 1.085 324 S CB 1.570 64.816 63.200 0.076 0.000 1.028 324 S HN 0.773 nan 8.310 nan 0.000 0.489 325 L N 4.008 125.340 121.223 0.182 0.000 2.265 325 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 325 L C -0.964 175.960 176.870 0.090 0.000 1.058 325 L CA -0.234 54.688 54.840 0.136 0.000 0.809 325 L CB 0.170 42.313 42.059 0.141 0.000 1.179 325 L HN 0.559 nan 8.230 nan 0.000 0.429 326 I N 4.789 125.395 120.570 0.059 0.000 2.494 326 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 326 I C 1.302 177.445 176.117 0.044 0.000 1.106 326 I CA 0.553 61.894 61.300 0.070 0.000 1.369 326 I CB 0.755 38.809 38.000 0.090 0.000 1.410 326 I HN 0.818 nan 8.210 nan 0.000 0.523 327 T N 1.338 115.916 114.554 0.040 0.000 3.023 327 T HA 0.239 4.589 4.350 -0.000 0.000 0.253 327 T C 0.329 175.024 174.700 -0.008 0.000 1.038 327 T CA -0.278 61.833 62.100 0.018 0.000 0.962 327 T CB -0.213 68.674 68.868 0.031 0.000 1.018 327 T HN 0.661 nan 8.240 nan 0.000 0.521 328 N N 0.123 118.814 118.700 -0.015 0.000 3.171 328 N HA 0.187 4.927 4.740 -0.000 0.000 0.239 328 N C -1.655 173.845 175.510 -0.017 0.000 1.275 328 N CA -0.729 52.302 53.050 -0.031 0.000 0.920 328 N CB 0.889 39.310 38.487 -0.110 0.000 1.554 328 N HN -0.098 nan 8.380 nan 0.000 0.504 329 M N 1.072 120.682 119.600 0.017 0.000 2.209 329 M HA 0.315 4.795 4.480 -0.000 0.000 0.355 329 M C 0.190 176.518 176.300 0.047 0.000 1.171 329 M CA -0.483 54.832 55.300 0.024 0.000 1.069 329 M CB 0.394 33.008 32.600 0.025 0.000 1.622 329 M HN 0.602 nan 8.290 nan 0.000 0.459 330 C N 2.501 121.805 119.300 0.006 0.000 2.665 330 C HA 0.129 4.589 4.460 -0.000 0.000 0.416 330 C C 1.098 176.120 174.990 0.054 0.000 1.305 330 C CA -0.197 58.834 59.018 0.022 0.000 1.903 330 C CB -0.415 27.312 27.740 -0.022 0.000 2.704 330 C HN 0.757 nan 8.230 nan 0.000 0.629 331 T N 4.992 119.599 114.554 0.089 0.000 2.870 331 T HA 0.174 4.524 4.350 -0.000 0.000 0.300 331 T C 0.910 175.564 174.700 -0.076 0.000 0.989 331 T CA 0.296 62.387 62.100 -0.016 0.000 1.139 331 T CB 0.329 69.168 68.868 -0.049 0.000 0.920 331 T HN 0.597 nan 8.240 nan 0.000 0.537 332 M N 1.557 121.095 119.600 -0.104 0.000 2.306 332 M HA 0.185 4.665 4.480 -0.000 0.000 0.292 332 M C 0.636 176.829 176.300 -0.179 0.000 1.018 332 M CA -0.180 55.046 55.300 -0.124 0.000 1.007 332 M CB 0.463 33.016 32.600 -0.079 0.000 1.510 332 M HN 0.654 nan 8.290 nan 0.000 0.537 333 S N -1.538 114.030 115.700 -0.220 0.000 2.607 333 S HA 0.460 4.930 4.470 -0.000 0.000 0.273 333 S C -0.163 174.238 174.600 -0.331 0.000 1.148 333 S CA -0.746 57.306 58.200 -0.247 0.000 0.833 333 S CB 0.881 64.030 63.200 -0.084 0.000 1.130 333 S HN 0.209 nan 8.310 nan 0.000 0.470 334 Y N 0.825 121.122 120.300 -0.005 0.000 2.571 334 Y HA 0.120 4.670 4.550 -0.000 0.000 0.294 334 Y C 2.161 178.055 175.900 -0.011 0.000 1.141 334 Y CA 0.592 58.688 58.100 -0.007 0.000 1.308 334 Y CB -0.136 38.322 38.460 -0.004 0.000 1.002 334 Y HN 0.614 nan 8.280 nan 0.000 0.551 335 E N 0.444 120.687 120.200 0.073 0.000 2.140 335 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 335 E C 0.272 176.873 176.600 0.001 0.000 0.973 335 E CA 0.240 56.663 56.400 0.038 0.000 0.829 335 E CB -0.372 29.346 29.700 0.030 0.000 0.781 335 E HN 0.515 nan 8.360 nan 0.000 0.466 336 E N 2.265 122.449 120.200 -0.027 0.000 2.502 336 E HA -0.032 4.318 4.350 -0.000 0.000 0.261 336 E C 0.102 176.672 176.600 -0.050 0.000 0.974 336 E CA 0.307 56.681 56.400 -0.043 0.000 0.936 336 E CB 0.526 30.189 29.700 -0.063 0.000 0.926 336 E HN 0.046 nan 8.360 nan 0.000 0.459 337 E N 2.513 122.682 120.200 -0.051 0.000 2.354 337 E HA 0.021 4.371 4.350 -0.000 0.000 0.269 337 E C -0.331 176.203 176.600 -0.111 0.000 1.036 337 E CA 0.138 56.500 56.400 -0.064 0.000 0.876 337 E CB 1.071 30.742 29.700 -0.049 0.000 1.009 337 E HN 0.470 nan 8.360 nan 0.000 0.416 338 E N 2.196 122.306 120.200 -0.149 0.000 2.187 338 E HA 0.215 4.565 4.350 -0.000 0.000 0.268 338 E C -0.980 175.452 176.600 -0.280 0.000 0.896 338 E CA -0.287 55.940 56.400 -0.290 0.000 0.766 338 E CB 0.881 30.368 29.700 -0.356 0.000 1.142 338 E HN 0.340 nan 8.360 nan 0.000 0.408 339 E N 3.452 123.459 120.200 -0.321 0.000 3.935 339 E HA 0.152 4.502 4.350 -0.000 0.000 0.226 339 E C -1.341 175.179 176.600 -0.135 0.000 1.220 339 E CA -0.251 56.043 56.400 -0.177 0.000 1.226 339 E CB 0.593 30.240 29.700 -0.089 0.000 1.237 339 E HN 0.537 nan 8.360 nan 0.000 0.417 340 H N 0.165 119.156 119.070 -0.132 0.000 2.690 340 H HA 0.300 4.856 4.556 -0.000 0.000 0.314 340 H C -0.482 174.791 175.328 -0.093 0.000 1.069 340 H CA -0.438 55.448 56.048 -0.270 0.000 1.436 340 H CB 1.013 30.386 29.762 -0.649 0.000 1.462 340 H HN 0.165 nan 8.280 nan 0.000 0.511 341 C N 4.662 124.004 119.300 0.070 0.000 2.599 341 C HA 0.075 4.535 4.460 -0.000 0.000 0.354 341 C C 1.460 176.549 174.990 0.164 0.000 1.092 341 C CA -0.558 58.541 59.018 0.135 0.000 1.280 341 C CB -0.406 27.377 27.740 0.072 0.000 1.829 341 C HN 1.098 nan 8.230 nan 0.000 0.454 342 H N 2.749 121.919 119.070 0.168 0.000 2.353 342 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 342 H C 1.258 176.648 175.328 0.102 0.000 1.103 342 H CA 3.096 59.239 56.048 0.158 0.000 1.293 342 H CB 0.312 30.158 29.762 0.140 0.000 1.372 342 H HN 0.851 nan 8.280 nan 0.000 0.501 343 D N -0.719 119.675 120.400 -0.010 0.000 2.123 343 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 343 D C 2.299 178.555 176.300 -0.072 0.000 0.992 343 D CA 1.718 55.677 54.000 -0.070 0.000 0.833 343 D CB -0.326 40.482 40.800 0.013 0.000 0.954 343 D HN 0.305 nan 8.370 nan 0.000 0.455 344 S N -0.120 115.564 115.700 -0.027 0.000 2.383 344 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 344 S C 2.069 176.646 174.600 -0.037 0.000 1.026 344 S CA 0.440 58.626 58.200 -0.023 0.000 0.981 344 S CB -0.229 62.968 63.200 -0.005 0.000 0.818 344 S HN 0.229 nan 8.310 nan 0.000 0.472 345 I N 1.155 121.700 120.570 -0.042 0.000 2.142 345 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 345 I C 2.210 178.293 176.117 -0.057 0.000 1.078 345 I CA 0.972 62.255 61.300 -0.029 0.000 1.343 345 I CB -0.478 37.547 38.000 0.040 0.000 1.046 345 I HN 0.128 nan 8.210 nan 0.000 0.405 346 V N 1.024 120.842 119.914 -0.160 0.000 2.324 346 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 346 V C 2.561 178.613 176.094 -0.071 0.000 1.060 346 V CA 2.245 64.459 62.300 -0.143 0.000 1.042 346 V CB -1.549 30.122 31.823 -0.252 0.000 0.650 346 V HN 0.626 nan 8.190 nan 0.000 0.450 347 G N -0.291 108.471 108.800 -0.062 0.000 2.442 347 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 347 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 347 G C 1.647 176.535 174.900 -0.020 0.000 1.141 347 G CA 1.196 46.276 45.100 -0.034 0.000 0.763 347 G HN 0.407 nan 8.290 nan 0.000 0.554 348 V N 1.446 121.350 119.914 -0.017 0.000 2.332 348 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 348 V C 3.082 179.176 176.094 -0.000 0.000 1.055 348 V CA 2.156 64.452 62.300 -0.007 0.000 1.038 348 V CB -1.029 30.793 31.823 -0.001 0.000 0.651 348 V HN 0.448 nan 8.190 nan 0.000 0.450 349 G N -0.232 108.571 108.800 0.005 0.000 2.394 349 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 349 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 349 G C 1.560 176.467 174.900 0.012 0.000 1.165 349 G CA 0.950 46.061 45.100 0.019 0.000 0.784 349 G HN 0.480 nan 8.290 nan 0.000 0.535 350 K N 1.360 121.759 120.400 -0.002 0.000 2.063 350 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 350 K C 1.895 178.495 176.600 -0.001 0.000 1.048 350 K CA 1.641 57.926 56.287 -0.003 0.000 0.928 350 K CB -0.728 31.764 32.500 -0.013 0.000 0.713 350 K HN 0.395 nan 8.250 nan 0.000 0.442 351 N N -0.431 118.267 118.700 -0.004 0.000 2.521 351 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 351 N C 0.493 176.000 175.510 -0.005 0.000 1.146 351 N CA 0.240 53.287 53.050 -0.005 0.000 0.893 351 N CB 0.145 38.627 38.487 -0.008 0.000 0.975 351 N HN 0.101 nan 8.380 nan 0.000 0.451 352 R N 0.180 120.680 120.500 -0.000 0.000 2.596 352 R HA 0.050 4.390 4.340 -0.000 0.000 0.369 352 R C 1.003 177.311 176.300 0.013 0.000 1.042 352 R CA -0.080 56.019 56.100 -0.002 0.000 1.120 352 R CB 0.391 30.684 30.300 -0.011 0.000 1.353 352 R HN 0.418 nan 8.270 nan 0.000 0.564 353 E N 0.973 121.184 120.200 0.018 0.000 2.085 353 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 353 E C 1.418 178.039 176.600 0.034 0.000 0.994 353 E CA 1.148 57.567 56.400 0.031 0.000 0.801 353 E CB 0.021 29.736 29.700 0.024 0.000 0.743 353 E HN 0.095 nan 8.360 nan 0.000 0.453 354 K N 0.546 120.960 120.400 0.022 0.000 1.987 354 K HA -0.229 4.091 4.320 -0.000 0.000 0.216 354 K C 2.539 179.157 176.600 0.029 0.000 1.051 354 K CA 2.553 58.853 56.287 0.022 0.000 0.942 354 K CB -0.600 31.906 32.500 0.011 0.000 0.722 354 K HN 0.284 nan 8.250 nan 0.000 0.444 355 T N 0.213 114.776 114.554 0.016 0.000 2.699 355 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 355 T C 1.873 176.600 174.700 0.046 0.000 1.036 355 T CA 1.789 63.897 62.100 0.012 0.000 1.147 355 T CB -0.291 68.559 68.868 -0.031 0.000 0.862 355 T HN 0.243 nan 8.240 nan 0.000 0.446 356 L N 0.627 121.884 121.223 0.057 0.000 2.027 356 L HA 0.136 4.476 4.340 -0.000 0.000 0.206 356 L C 3.260 180.241 176.870 0.185 0.000 1.074 356 L CA 1.421 56.341 54.840 0.133 0.000 0.745 356 L CB -1.181 40.967 42.059 0.149 0.000 0.898 356 L HN 0.476 nan 8.230 nan 0.000 0.433 357 G N -0.352 108.522 108.800 0.123 0.000 2.469 357 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 357 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 357 G C 1.489 176.446 174.900 0.095 0.000 1.150 357 G CA 1.128 46.289 45.100 0.102 0.000 0.763 357 G HN 0.324 nan 8.290 nan 0.000 0.561 358 E N -0.130 120.126 120.200 0.092 0.000 2.072 358 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 358 E C 2.001 178.657 176.600 0.093 0.000 0.982 358 E CA 0.559 57.002 56.400 0.073 0.000 0.803 358 E CB -0.517 29.218 29.700 0.058 0.000 0.755 358 E HN 0.329 nan 8.360 nan 0.000 0.453 359 F N 0.239 120.166 119.950 -0.037 0.000 2.069 359 F HA -0.201 4.326 4.527 0.000 0.000 0.298 359 F C 2.053 177.837 175.800 -0.027 0.000 1.113 359 F CA 1.652 59.612 58.000 -0.068 0.000 1.214 359 F CB -0.626 38.290 39.000 -0.140 0.000 0.978 359 F HN -0.058 nan 8.300 nan 0.000 0.474 360 V N -0.453 119.492 119.914 0.052 0.000 2.343 360 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 360 V C 2.683 178.749 176.094 -0.046 0.000 1.051 360 V CA 2.005 64.319 62.300 0.023 0.000 1.036 360 V CB -1.156 30.805 31.823 0.231 0.000 0.654 360 V HN 0.553 nan 8.190 nan 0.000 0.451 361 S N -0.175 115.520 115.700 -0.009 0.000 2.370 361 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 361 S C 2.157 176.720 174.600 -0.061 0.000 1.033 361 S CA 1.891 60.079 58.200 -0.019 0.000 1.011 361 S CB -0.250 62.953 63.200 0.005 0.000 0.852 361 S HN 0.604 nan 8.310 nan 0.000 0.457 362 R N -0.294 120.147 120.500 -0.099 0.000 2.153 362 R HA 0.180 4.520 4.340 -0.000 0.000 0.218 362 R C 2.185 178.379 176.300 -0.176 0.000 1.072 362 R CA 1.146 57.175 56.100 -0.119 0.000 0.990 362 R CB -0.335 29.896 30.300 -0.115 0.000 0.889 362 R HN 0.424 nan 8.270 nan 0.000 0.452 363 I N -0.031 120.359 120.570 -0.301 0.000 2.226 363 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 363 I C 2.081 178.099 176.117 -0.166 0.000 1.100 363 I CA 1.149 62.241 61.300 -0.347 0.000 1.374 363 I CB -0.073 37.548 38.000 -0.631 0.000 1.057 363 I HN -0.065 nan 8.210 nan 0.000 0.413 364 V N 0.800 120.646 119.914 -0.114 0.000 2.343 364 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 364 V C 2.517 178.602 176.094 -0.016 0.000 1.051 364 V CA 1.980 64.245 62.300 -0.057 0.000 1.036 364 V CB -0.718 31.084 31.823 -0.036 0.000 0.654 364 V HN 0.441 nan 8.190 nan 0.000 0.451 365 K N -0.513 119.881 120.400 -0.011 0.000 2.032 365 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 365 K C 2.323 178.976 176.600 0.088 0.000 1.048 365 K CA 1.936 58.242 56.287 0.032 0.000 0.927 365 K CB -0.434 32.064 32.500 -0.003 0.000 0.712 365 K HN 0.632 nan 8.250 nan 0.000 0.441 366 H N 0.747 119.791 119.070 -0.044 0.000 2.353 366 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 366 H C 2.121 177.460 175.328 0.017 0.000 1.090 366 H CA 1.924 57.967 56.048 -0.009 0.000 1.327 366 H CB -0.015 29.698 29.762 -0.083 0.000 1.383 366 H HN 0.225 nan 8.280 nan 0.000 0.508 367 I N 0.010 120.559 120.570 -0.035 0.000 2.142 367 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 367 I C 2.685 178.714 176.117 -0.147 0.000 1.078 367 I CA 1.654 62.842 61.300 -0.187 0.000 1.343 367 I CB -0.561 37.234 38.000 -0.342 0.000 1.046 367 I HN 0.295 nan 8.210 nan 0.000 0.405 368 H N 0.061 119.057 119.070 -0.122 0.000 2.319 368 H HA -0.321 4.235 4.556 -0.000 0.000 0.297 368 H C 2.145 177.455 175.328 -0.031 0.000 1.097 368 H CA 2.470 58.481 56.048 -0.062 0.000 1.285 368 H CB -0.362 29.393 29.762 -0.012 0.000 1.368 368 H HN 0.425 nan 8.280 nan 0.000 0.495 369 Y N 1.355 121.604 120.300 -0.086 0.000 2.163 369 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 369 Y C 2.254 178.033 175.900 -0.201 0.000 1.136 369 Y CA 1.783 59.802 58.100 -0.135 0.000 1.147 369 Y CB -0.087 38.324 38.460 -0.082 0.000 0.987 369 Y HN 0.285 nan 8.280 nan 0.000 0.509 370 E N 1.200 121.207 120.200 -0.322 0.000 2.130 370 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 370 E C 1.251 177.678 176.600 -0.288 0.000 0.998 370 E CA 0.843 57.020 56.400 -0.372 0.000 0.806 370 E CB -0.579 28.923 29.700 -0.329 0.000 0.738 370 E HN 0.494 nan 8.360 nan 0.000 0.459 371 A N 0.000 122.672 122.820 -0.246 0.000 2.254 371 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 371 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 371 A CB 0.000 18.899 19.000 -0.168 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486