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 2q5e_1_E DATA FIRST_RESID 89 DATA SEQUENCE CLLPEVTEED QGRICVVIDL DETLVHSSFK PINNADFIVP IEIEGTTHQV DATA SEQUENCE YVLKRPYVDE FLRRMGELFE CVLFTASLAK YADPVTDLLD RCGVFRARLF DATA SEQUENCE RESCVFHQGC YVKDLSRLGR DLRKTLILDN SPASYIFHPE NAVPVQSWFD DATA SEQUENCE DMADTELLNL IPIFEELSGA EDVYTSLGQ 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 89 C HA 0.000 nan 4.460 nan 0.000 0.325 89 C C 0.000 174.995 174.990 0.009 0.000 1.270 89 C CA 0.000 59.032 59.018 0.023 0.000 1.963 89 C CB 0.000 27.752 27.740 0.019 0.000 2.134 90 L N 4.352 125.568 121.223 -0.010 0.000 3.705 90 L HA 0.506 4.848 4.340 0.003 0.000 0.382 90 L C -0.231 176.594 176.870 -0.075 0.000 0.971 90 L CA 0.567 55.385 54.840 -0.037 0.000 1.566 90 L CB -0.011 42.023 42.059 -0.041 0.000 2.300 90 L HN 0.705 nan 8.230 nan 0.000 0.609 91 L N 2.270 123.452 121.223 -0.070 0.000 2.375 91 L HA 0.421 4.763 4.340 0.003 0.000 0.271 91 L C -1.573 175.270 176.870 -0.044 0.000 1.107 91 L CA -1.879 52.916 54.840 -0.074 0.000 0.806 91 L CB 0.377 42.396 42.059 -0.066 0.000 1.146 91 L HN 0.009 nan 8.230 nan 0.000 0.447 92 P HA -0.104 nan 4.420 nan 0.000 0.266 92 P C -0.422 176.867 177.300 -0.017 0.000 1.180 92 P CA 0.070 63.155 63.100 -0.025 0.000 0.765 92 P CB 0.402 32.088 31.700 -0.024 0.000 0.806 93 E N 0.521 120.715 120.200 -0.011 0.000 2.568 93 E HA -0.007 4.345 4.350 0.003 0.000 0.262 93 E C 0.477 177.072 176.600 -0.008 0.000 0.961 93 E CA -0.151 56.245 56.400 -0.007 0.000 0.945 93 E CB 0.506 30.203 29.700 -0.006 0.000 0.924 93 E HN 0.164 nan 8.360 nan 0.000 0.467 94 V N 3.568 123.478 119.914 -0.005 0.000 3.803 94 V HA -0.038 4.084 4.120 0.003 0.000 0.300 94 V C 0.418 176.508 176.094 -0.007 0.000 1.111 94 V CA 1.071 63.368 62.300 -0.005 0.000 1.189 94 V CB 1.102 32.924 31.823 -0.002 0.000 1.118 94 V HN 0.957 nan 8.190 nan 0.000 0.486 95 T N -0.037 114.512 114.554 -0.008 0.000 2.912 95 T HA 0.467 4.819 4.350 0.003 0.000 0.288 95 T C 0.671 175.363 174.700 -0.013 0.000 1.030 95 T CA -0.365 61.729 62.100 -0.011 0.000 1.020 95 T CB 1.554 70.414 68.868 -0.013 0.000 1.056 95 T HN 0.700 nan 8.240 nan 0.000 0.480 96 E N 0.848 121.040 120.200 -0.014 0.000 2.085 96 E HA -0.238 4.114 4.350 0.003 0.000 0.194 96 E C 1.907 178.495 176.600 -0.021 0.000 0.994 96 E CA 1.863 58.254 56.400 -0.016 0.000 0.801 96 E CB -0.085 29.606 29.700 -0.015 0.000 0.743 96 E HN 0.948 nan 8.360 nan 0.000 0.453 97 E N 0.979 121.166 120.200 -0.022 0.000 2.204 97 E HA -0.193 4.159 4.350 0.003 0.000 0.195 97 E C 1.216 177.797 176.600 -0.032 0.000 0.990 97 E CA 1.338 57.721 56.400 -0.028 0.000 0.821 97 E CB 0.007 29.689 29.700 -0.030 0.000 0.750 97 E HN 0.193 nan 8.360 nan 0.000 0.477 98 D N 0.142 120.527 120.400 -0.025 0.000 2.355 98 D HA -0.044 4.598 4.640 0.003 0.000 0.206 98 D C 1.400 177.687 176.300 -0.022 0.000 1.010 98 D CA 0.306 54.293 54.000 -0.023 0.000 0.875 98 D CB -0.047 40.747 40.800 -0.009 0.000 0.966 98 D HN 0.181 nan 8.370 nan 0.000 0.512 99 Q N 0.075 119.864 119.800 -0.019 0.000 2.755 99 Q HA -0.276 4.066 4.340 0.003 0.000 0.292 99 Q C 1.110 177.100 176.000 -0.016 0.000 1.270 99 Q CA 2.441 58.233 55.803 -0.017 0.000 1.027 99 Q CB -0.905 27.820 28.738 -0.022 0.000 0.943 99 Q HN 0.395 nan 8.270 nan 0.000 0.713 100 G N -0.361 108.424 108.800 -0.025 0.000 3.936 100 G HA2 0.339 4.301 3.960 0.003 0.000 0.296 100 G HA3 0.339 4.301 3.960 0.003 0.000 0.296 100 G C -0.796 174.085 174.900 -0.031 0.000 1.121 100 G CA -0.374 44.711 45.100 -0.025 0.000 0.899 100 G HN 0.180 nan 8.290 nan 0.000 0.542 101 R N -0.115 120.369 120.500 -0.026 0.000 2.536 101 R HA 0.544 4.886 4.340 0.003 0.000 0.279 101 R C -0.199 176.127 176.300 0.043 0.000 1.001 101 R CA -0.904 55.179 56.100 -0.028 0.000 1.027 101 R CB 1.580 31.845 30.300 -0.058 0.000 1.096 101 R HN 0.038 nan 8.270 nan 0.000 0.502 102 I N 1.550 122.183 120.570 0.105 0.000 2.668 102 I HA -0.099 4.073 4.170 0.003 0.000 0.285 102 I C 0.674 176.940 176.117 0.249 0.000 1.168 102 I CA -0.147 61.271 61.300 0.197 0.000 1.424 102 I CB 0.344 38.547 38.000 0.338 0.000 1.377 102 I HN 0.603 nan 8.210 nan 0.000 0.560 103 C N 8.230 127.605 119.300 0.125 0.000 2.648 103 C HA 0.329 4.791 4.460 0.003 0.000 0.415 103 C C 0.322 175.351 174.990 0.064 0.000 1.366 103 C CA -0.254 58.819 59.018 0.091 0.000 1.756 103 C CB -0.899 26.871 27.740 0.050 0.000 2.549 103 C HN 0.555 nan 8.230 nan 0.000 0.597 104 V N 7.454 127.386 119.914 0.031 0.000 2.487 104 V HA 0.489 4.611 4.120 0.003 0.000 0.298 104 V C -0.114 175.998 176.094 0.030 0.000 1.028 104 V CA -0.529 61.743 62.300 -0.046 0.000 0.860 104 V CB 1.576 33.228 31.823 -0.285 0.000 0.991 104 V HN 0.679 nan 8.190 nan 0.000 0.427 105 V N 6.403 126.355 119.914 0.062 0.000 2.417 105 V HA 0.583 4.705 4.120 0.003 0.000 0.291 105 V C -0.380 175.787 176.094 0.123 0.000 1.024 105 V CA -0.284 62.089 62.300 0.122 0.000 0.861 105 V CB 1.702 33.629 31.823 0.173 0.000 0.985 105 V HN 0.724 nan 8.190 nan 0.000 0.436 106 I N 3.695 124.349 120.570 0.140 0.000 2.569 106 I HA 0.419 4.591 4.170 0.003 0.000 0.290 106 I C -0.916 175.254 176.117 0.088 0.000 1.088 106 I CA -0.600 60.784 61.300 0.140 0.000 1.047 106 I CB 2.313 40.459 38.000 0.243 0.000 1.237 106 I HN 0.511 nan 8.210 nan 0.000 0.421 107 D N 3.524 123.973 120.400 0.082 0.000 2.225 107 D HA 0.338 4.980 4.640 0.003 0.000 0.249 107 D C 0.312 176.646 176.300 0.057 0.000 1.052 107 D CA -0.402 53.634 54.000 0.059 0.000 0.909 107 D CB 1.758 42.595 40.800 0.061 0.000 1.186 107 D HN 0.354 nan 8.370 nan 0.000 0.431 108 L N 2.229 123.486 121.223 0.056 0.000 1.995 108 L HA 0.165 4.508 4.340 0.003 0.000 0.206 108 L C -0.009 176.933 176.870 0.119 0.000 1.098 108 L CA 1.182 56.069 54.840 0.078 0.000 0.762 108 L CB -0.564 41.542 42.059 0.077 0.000 0.900 108 L HN 0.476 nan 8.230 nan 0.000 0.441 109 D N 1.206 121.697 120.400 0.151 0.000 2.531 109 D HA 0.005 4.647 4.640 0.003 0.000 0.239 109 D C 0.718 177.088 176.300 0.116 0.000 1.144 109 D CA 0.627 54.724 54.000 0.162 0.000 0.869 109 D CB 0.792 41.683 40.800 0.150 0.000 1.160 109 D HN 0.282 nan 8.370 nan 0.000 0.484 110 E N -0.024 120.257 120.200 0.136 0.000 3.680 110 E HA -0.247 4.105 4.350 0.003 0.000 0.309 110 E C 0.986 177.592 176.600 0.010 0.000 0.793 110 E CA 1.937 58.335 56.400 -0.003 0.000 1.083 110 E CB -1.220 28.373 29.700 -0.178 0.000 1.548 110 E HN 0.521 nan 8.360 nan 0.000 0.456 111 T N -1.282 113.304 114.554 0.053 0.000 2.990 111 T HA 0.247 4.599 4.350 0.003 0.000 0.237 111 T C 1.763 176.452 174.700 -0.019 0.000 1.009 111 T CA 0.876 62.987 62.100 0.019 0.000 1.195 111 T CB 0.050 68.936 68.868 0.030 0.000 0.885 111 T HN 0.054 nan 8.240 nan 0.000 0.424 112 L N 1.011 122.247 121.223 0.020 0.000 2.269 112 L HA 0.302 4.644 4.340 0.003 0.000 0.200 112 L C 1.118 178.005 176.870 0.029 0.000 1.069 112 L CA 0.224 55.061 54.840 -0.006 0.000 0.804 112 L CB 0.083 42.191 42.059 0.082 0.000 0.987 112 L HN 0.196 nan 8.230 nan 0.000 0.468 113 V N -3.223 116.782 119.914 0.151 0.000 3.240 113 V HA 0.559 4.681 4.120 0.003 0.000 0.306 113 V C -1.154 175.212 176.094 0.454 0.000 1.227 113 V CA -0.714 61.750 62.300 0.273 0.000 1.047 113 V CB 1.795 33.773 31.823 0.259 0.000 1.203 113 V HN 0.255 nan 8.190 nan 0.000 0.471 114 H N -0.741 118.554 119.070 0.375 0.000 3.099 114 H HA 0.712 5.270 4.556 0.003 0.000 0.342 114 H C -1.034 174.426 175.328 0.220 0.000 1.054 114 H CA 0.175 56.376 56.048 0.255 0.000 1.328 114 H CB 1.703 31.558 29.762 0.155 0.000 1.876 114 H HN 0.915 nan 8.280 nan 0.000 0.495 115 S N 2.473 117.938 115.700 -0.393 0.000 2.704 115 S HA 0.803 5.275 4.470 0.003 0.000 0.305 115 S C -0.970 173.381 174.600 -0.414 0.000 1.107 115 S CA -0.499 57.564 58.200 -0.230 0.000 0.993 115 S CB 1.649 64.812 63.200 -0.063 0.000 1.110 115 S HN 0.671 nan 8.310 nan 0.000 0.534 116 S N -0.363 115.201 115.700 -0.227 0.000 2.558 116 S HA 0.463 4.935 4.470 0.003 0.000 0.277 116 S C -0.946 173.592 174.600 -0.104 0.000 1.143 116 S CA -0.594 57.511 58.200 -0.159 0.000 0.865 116 S CB 0.165 63.344 63.200 -0.035 0.000 1.102 116 S HN 0.502 nan 8.310 nan 0.000 0.454 117 F N 1.918 121.908 119.950 0.067 0.000 2.743 117 F HA 0.351 4.880 4.527 0.004 0.000 0.297 117 F C 1.357 177.178 175.800 0.035 0.000 1.131 117 F CA 0.029 58.097 58.000 0.113 0.000 1.426 117 F CB 0.280 39.306 39.000 0.044 0.000 1.116 117 F HN 0.455 nan 8.300 nan 0.000 0.583 118 K N 2.742 123.206 120.400 0.107 0.000 2.312 118 K HA 0.207 4.529 4.320 0.003 0.000 0.287 118 K C -2.606 173.783 176.600 -0.351 0.000 1.062 118 K CA -1.891 54.358 56.287 -0.063 0.000 0.934 118 K CB 0.556 33.039 32.500 -0.029 0.000 1.027 118 K HN -0.171 nan 8.250 nan 0.000 0.478 119 P HA -0.098 nan 4.420 nan 0.000 0.261 119 P C -0.677 176.292 177.300 -0.551 0.000 1.183 119 P CA 0.243 62.649 63.100 -1.155 0.000 0.761 119 P CB 0.192 31.550 31.700 -0.570 0.000 0.785 120 I N -0.175 120.141 120.570 -0.423 0.000 2.693 120 I HA 0.538 4.710 4.170 0.003 0.000 0.303 120 I C -0.050 176.086 176.117 0.032 0.000 1.025 120 I CA -1.247 59.999 61.300 -0.090 0.000 1.086 120 I CB 1.894 39.896 38.000 0.004 0.000 1.268 120 I HN 0.106 nan 8.210 nan 0.000 0.440 121 N N 3.691 122.406 118.700 0.024 0.000 2.514 121 N HA 0.137 4.879 4.740 0.003 0.000 0.277 121 N C 0.219 175.761 175.510 0.053 0.000 1.126 121 N CA 0.519 53.596 53.050 0.046 0.000 0.978 121 N CB 0.283 38.784 38.487 0.023 0.000 1.106 121 N HN 0.854 nan 8.380 nan 0.000 0.461 122 N N 0.590 119.324 118.700 0.056 0.000 2.758 122 N HA -0.226 4.516 4.740 0.003 0.000 0.248 122 N C -1.004 174.526 175.510 0.033 0.000 1.076 122 N CA 0.229 53.299 53.050 0.034 0.000 0.696 122 N CB -0.731 37.768 38.487 0.021 0.000 0.979 122 N HN 0.686 nan 8.380 nan 0.000 0.550 123 A N 0.221 123.082 122.820 0.067 0.000 2.483 123 A HA 0.044 4.366 4.320 0.003 0.000 0.238 123 A C 1.163 178.699 177.584 -0.080 0.000 1.070 123 A CA 0.253 52.319 52.037 0.048 0.000 0.770 123 A CB 0.291 19.377 19.000 0.143 0.000 1.008 123 A HN 0.449 nan 8.150 nan 0.000 0.497 124 D N 0.540 120.806 120.400 -0.223 0.000 2.117 124 D HA -0.029 4.613 4.640 0.003 0.000 0.197 124 D C -0.100 175.764 176.300 -0.727 0.000 0.987 124 D CA 1.708 55.369 54.000 -0.565 0.000 0.829 124 D CB -0.059 40.218 40.800 -0.872 0.000 0.961 124 D HN 0.570 nan 8.370 nan 0.000 0.460 125 F N -0.550 119.414 119.950 0.023 0.000 2.599 125 F HA 0.511 5.039 4.527 0.003 0.000 0.311 125 F C -0.176 175.583 175.800 -0.069 0.000 1.076 125 F CA -1.114 56.873 58.000 -0.022 0.000 0.937 125 F CB 2.035 41.014 39.000 -0.034 0.000 1.282 125 F HN -0.373 nan 8.300 nan 0.000 0.460 126 I N 3.254 123.860 120.570 0.060 0.000 2.439 126 I HA 0.513 4.685 4.170 0.003 0.000 0.285 126 I C -1.197 174.858 176.117 -0.103 0.000 1.021 126 I CA -1.077 60.124 61.300 -0.165 0.000 1.091 126 I CB 2.021 39.845 38.000 -0.293 0.000 1.242 126 I HN 0.461 nan 8.210 nan 0.000 0.439 127 V N 5.523 125.371 119.914 -0.110 0.000 2.531 127 V HA 0.712 4.834 4.120 0.003 0.000 0.301 127 V C -2.767 173.305 176.094 -0.038 0.000 1.034 127 V CA -2.160 60.102 62.300 -0.064 0.000 0.865 127 V CB 1.885 33.665 31.823 -0.072 0.000 0.995 127 V HN 0.449 nan 8.190 nan 0.000 0.424 128 P HA 0.597 nan 4.420 nan 0.000 0.284 128 P C -0.868 176.466 177.300 0.057 0.000 1.253 128 P CA -0.192 62.922 63.100 0.023 0.000 0.800 128 P CB 1.565 33.269 31.700 0.007 0.000 0.961 129 I N 1.101 121.743 120.570 0.121 0.000 2.686 129 I HA 0.260 4.432 4.170 0.003 0.000 0.295 129 I C 0.273 176.493 176.117 0.170 0.000 1.114 129 I CA -0.756 60.630 61.300 0.142 0.000 1.038 129 I CB 2.693 40.805 38.000 0.186 0.000 1.238 129 I HN 0.201 nan 8.210 nan 0.000 0.420 130 E N 6.689 126.960 120.200 0.119 0.000 2.115 130 E HA 0.505 4.857 4.350 0.003 0.000 0.282 130 E C -1.237 175.444 176.600 0.135 0.000 0.987 130 E CA -0.381 56.083 56.400 0.106 0.000 0.797 130 E CB 1.198 30.928 29.700 0.051 0.000 1.086 130 E HN 0.408 nan 8.360 nan 0.000 0.397 131 I N 3.565 124.253 120.570 0.197 0.000 2.476 131 I HA 0.099 4.271 4.170 0.003 0.000 0.281 131 I C -0.109 176.088 176.117 0.132 0.000 1.040 131 I CA -0.341 61.054 61.300 0.158 0.000 1.094 131 I CB 1.318 39.395 38.000 0.129 0.000 1.219 131 I HN 0.635 nan 8.210 nan 0.000 0.450 132 E N 4.202 124.444 120.200 0.069 0.000 2.476 132 E HA -0.252 4.100 4.350 0.003 0.000 0.251 132 E C 0.996 177.620 176.600 0.040 0.000 1.130 132 E CA 0.869 57.296 56.400 0.046 0.000 0.736 132 E CB -0.981 28.741 29.700 0.035 0.000 1.298 132 E HN 1.192 nan 8.360 nan 0.000 0.400 133 G N -0.749 108.073 108.800 0.036 0.000 2.175 133 G HA2 -0.317 3.645 3.960 0.003 0.000 0.244 133 G HA3 -0.317 3.645 3.960 0.003 0.000 0.244 133 G C 0.224 175.125 174.900 0.002 0.000 0.982 133 G CA 0.651 45.761 45.100 0.017 0.000 0.641 133 G HN 0.913 nan 8.290 nan 0.000 0.527 134 T N -0.851 113.706 114.554 0.004 0.000 2.893 134 T HA 0.694 5.046 4.350 0.003 0.000 0.293 134 T C -0.011 174.603 174.700 -0.143 0.000 1.027 134 T CA 0.737 62.783 62.100 -0.090 0.000 0.988 134 T CB 2.067 70.848 68.868 -0.144 0.000 1.043 134 T HN 1.337 nan 8.240 nan 0.000 0.461 135 T N 1.479 115.925 114.554 -0.180 0.000 2.806 135 T HA 0.492 4.844 4.350 0.003 0.000 0.290 135 T C -0.476 174.092 174.700 -0.220 0.000 0.966 135 T CA -0.699 61.341 62.100 -0.099 0.000 1.060 135 T CB 0.263 69.118 68.868 -0.022 0.000 0.927 135 T HN 0.768 nan 8.240 nan 0.000 0.485 136 H N 2.483 121.626 119.070 0.121 0.000 2.569 136 H HA 0.326 4.884 4.556 0.003 0.000 0.357 136 H C -0.200 175.242 175.328 0.189 0.000 1.153 136 H CA -1.032 55.131 56.048 0.193 0.000 1.193 136 H CB 1.562 31.503 29.762 0.298 0.000 1.602 136 H HN 0.541 nan 8.280 nan 0.000 0.523 137 Q N 2.090 122.079 119.800 0.314 0.000 2.295 137 Q HA 0.209 4.552 4.340 0.003 0.000 0.259 137 Q C -0.171 175.895 176.000 0.109 0.000 0.976 137 Q CA -0.389 55.481 55.803 0.112 0.000 0.923 137 Q CB 1.488 30.245 28.738 0.032 0.000 1.185 137 Q HN 0.326 nan 8.270 nan 0.000 0.410 138 V N 4.188 124.065 119.914 -0.062 0.000 2.439 138 V HA 0.254 4.376 4.120 0.003 0.000 0.282 138 V C -0.691 175.289 176.094 -0.189 0.000 1.039 138 V CA -0.659 61.589 62.300 -0.086 0.000 0.913 138 V CB 0.512 32.308 31.823 -0.045 0.000 0.983 138 V HN 0.546 nan 8.190 nan 0.000 0.460 139 Y N 3.235 123.528 120.300 -0.012 0.000 2.356 139 Y HA 0.573 5.125 4.550 0.003 0.000 0.334 139 Y C 0.033 175.955 175.900 0.037 0.000 0.958 139 Y CA -0.729 57.388 58.100 0.028 0.000 1.196 139 Y CB 1.683 40.157 38.460 0.024 0.000 1.137 139 Y HN 0.370 nan 8.280 nan 0.000 0.485 140 V N 5.643 125.659 119.914 0.169 0.000 2.459 140 V HA 0.427 4.549 4.120 0.003 0.000 0.295 140 V C -0.183 175.991 176.094 0.133 0.000 1.029 140 V CA -0.978 61.437 62.300 0.193 0.000 0.874 140 V CB 1.586 33.606 31.823 0.329 0.000 0.985 140 V HN 0.566 nan 8.190 nan 0.000 0.438 141 L N 4.728 126.081 121.223 0.217 0.000 2.309 141 L HA 0.529 4.871 4.340 0.003 0.000 0.282 141 L C 0.329 177.343 176.870 0.240 0.000 1.036 141 L CA -0.649 54.329 54.840 0.230 0.000 0.806 141 L CB 1.266 43.585 42.059 0.433 0.000 1.220 141 L HN 0.514 nan 8.230 nan 0.000 0.429 142 K N 3.169 123.569 120.400 0.001 0.000 2.322 142 K HA 0.229 4.551 4.320 0.003 0.000 0.283 142 K C -0.065 176.259 176.600 -0.460 0.000 1.042 142 K CA -0.532 55.690 56.287 -0.109 0.000 0.958 142 K CB 1.085 33.511 32.500 -0.124 0.000 0.984 142 K HN 0.490 nan 8.250 nan 0.000 0.473 143 R N 3.358 123.369 120.500 -0.815 0.000 2.623 143 R HA 0.038 4.380 4.340 0.003 0.000 0.271 143 R C -2.243 173.576 176.300 -0.801 0.000 1.043 143 R CA -1.174 54.013 56.100 -1.521 0.000 1.083 143 R CB 0.190 29.785 30.300 -1.176 0.000 0.974 143 R HN 0.273 nan 8.270 nan 0.000 0.436 144 P HA -0.081 nan 4.420 nan 0.000 0.264 144 P C -1.152 175.939 177.300 -0.349 0.000 1.183 144 P CA 0.735 63.506 63.100 -0.548 0.000 0.763 144 P CB 0.071 31.447 31.700 -0.540 0.000 0.807 145 Y N -0.727 119.498 120.300 -0.126 0.000 4.644 145 Y HA -0.236 4.317 4.550 0.004 0.000 0.241 145 Y C 1.365 177.255 175.900 -0.018 0.000 1.077 145 Y CA 0.174 58.242 58.100 -0.054 0.000 2.080 145 Y CB -2.333 36.107 38.460 -0.033 0.000 1.613 145 Y HN 0.233 nan 8.280 nan 0.000 0.686 146 V N -0.080 119.857 119.914 0.038 0.000 2.379 146 V HA -0.156 3.966 4.120 0.003 0.000 0.243 146 V C 1.915 178.104 176.094 0.159 0.000 1.035 146 V CA 2.385 64.727 62.300 0.070 0.000 1.035 146 V CB -0.033 31.768 31.823 -0.038 0.000 0.673 146 V HN 0.429 nan 8.190 nan 0.000 0.457 147 D N 0.536 120.992 120.400 0.093 0.000 2.116 147 D HA -0.202 4.440 4.640 0.003 0.000 0.193 147 D C 2.087 178.430 176.300 0.072 0.000 0.998 147 D CA 1.949 55.993 54.000 0.074 0.000 0.836 147 D CB -0.220 40.611 40.800 0.052 0.000 0.951 147 D HN 0.725 nan 8.370 nan 0.000 0.449 148 E N 0.663 120.927 120.200 0.107 0.000 2.107 148 E HA -0.157 4.195 4.350 0.003 0.000 0.191 148 E C 2.234 178.878 176.600 0.073 0.000 0.982 148 E CA 0.318 56.769 56.400 0.085 0.000 0.809 148 E CB -0.973 28.792 29.700 0.109 0.000 0.756 148 E HN 0.360 nan 8.360 nan 0.000 0.459 149 F N 2.337 122.282 119.950 -0.008 0.000 2.069 149 F HA -0.136 4.393 4.527 0.003 0.000 0.298 149 F C 2.210 177.956 175.800 -0.089 0.000 1.113 149 F CA 1.456 59.427 58.000 -0.047 0.000 1.214 149 F CB -0.236 38.738 39.000 -0.044 0.000 0.978 149 F HN -0.129 nan 8.300 nan 0.000 0.474 150 L N -0.082 121.116 121.223 -0.042 0.000 2.362 150 L HA -0.130 4.212 4.340 0.003 0.000 0.219 150 L C 2.599 179.311 176.870 -0.262 0.000 1.134 150 L CA 0.876 55.574 54.840 -0.238 0.000 0.807 150 L CB -0.609 41.391 42.059 -0.098 0.000 0.927 150 L HN 0.197 nan 8.230 nan 0.000 0.447 151 R N 0.033 120.435 120.500 -0.163 0.000 2.062 151 R HA -0.177 4.165 4.340 0.003 0.000 0.231 151 R C 2.479 178.681 176.300 -0.162 0.000 1.136 151 R CA 1.214 57.237 56.100 -0.129 0.000 0.948 151 R CB -0.013 30.248 30.300 -0.065 0.000 0.845 151 R HN 0.055 nan 8.270 nan 0.000 0.430 152 R N 0.618 121.004 120.500 -0.189 0.000 2.070 152 R HA -0.034 4.308 4.340 0.003 0.000 0.232 152 R C 2.169 178.352 176.300 -0.195 0.000 1.138 152 R CA 1.889 57.886 56.100 -0.171 0.000 0.936 152 R CB -0.533 29.674 30.300 -0.156 0.000 0.839 152 R HN 0.197 nan 8.270 nan 0.000 0.429 153 M N -0.611 118.785 119.600 -0.339 0.000 2.195 153 M HA -0.045 4.437 4.480 0.003 0.000 0.260 153 M C 2.091 178.325 176.300 -0.111 0.000 1.066 153 M CA 1.850 57.008 55.300 -0.236 0.000 1.089 153 M CB -1.273 30.947 32.600 -0.634 0.000 1.377 153 M HN 0.384 nan 8.290 nan 0.000 0.411 154 G N -0.294 108.387 108.800 -0.199 0.000 2.598 154 G HA2 -0.138 3.824 3.960 0.003 0.000 0.215 154 G HA3 -0.138 3.824 3.960 0.003 0.000 0.215 154 G C 1.503 176.338 174.900 -0.109 0.000 1.131 154 G CA 0.391 45.396 45.100 -0.158 0.000 0.785 154 G HN 0.507 nan 8.290 nan 0.000 0.539 155 E N -0.447 119.688 120.200 -0.108 0.000 2.075 155 E HA 0.191 4.543 4.350 0.003 0.000 0.190 155 E C 2.310 178.827 176.600 -0.139 0.000 0.969 155 E CA 0.040 56.376 56.400 -0.107 0.000 0.815 155 E CB -0.011 29.627 29.700 -0.103 0.000 0.776 155 E HN 0.285 nan 8.360 nan 0.000 0.457 156 L N -0.013 121.108 121.223 -0.169 0.000 2.418 156 L HA 0.123 4.465 4.340 0.003 0.000 0.218 156 L C 0.053 176.507 176.870 -0.695 0.000 1.125 156 L CA 0.464 55.059 54.840 -0.408 0.000 0.835 156 L CB 0.164 41.961 42.059 -0.437 0.000 0.953 156 L HN 0.032 nan 8.230 nan 0.000 0.454 157 F N -1.857 118.033 119.950 -0.099 0.000 2.824 157 F HA 0.287 4.815 4.527 0.002 0.000 0.330 157 F C 0.137 175.894 175.800 -0.073 0.000 1.175 157 F CA -1.038 56.919 58.000 -0.073 0.000 0.974 157 F CB 1.123 40.079 39.000 -0.074 0.000 1.430 157 F HN -0.340 nan 8.300 nan 0.000 0.507 158 E N 1.198 121.517 120.200 0.199 0.000 2.070 158 E HA 0.351 4.703 4.350 0.003 0.000 0.261 158 E C -1.471 175.182 176.600 0.087 0.000 0.926 158 E CA -0.320 56.132 56.400 0.088 0.000 0.760 158 E CB 0.636 30.373 29.700 0.062 0.000 1.133 158 E HN 0.585 nan 8.360 nan 0.000 0.420 159 C N 4.299 123.629 119.300 0.050 0.000 2.576 159 C HA 0.349 4.811 4.460 0.003 0.000 0.401 159 C C 0.151 175.265 174.990 0.207 0.000 1.314 159 C CA -0.564 58.491 59.018 0.062 0.000 1.855 159 C CB -0.234 27.439 27.740 -0.110 0.000 2.537 159 C HN 0.466 nan 8.230 nan 0.000 0.578 160 V N 5.117 125.169 119.914 0.230 0.000 2.769 160 V HA 0.455 4.577 4.120 0.003 0.000 0.312 160 V C -0.332 175.811 176.094 0.081 0.000 1.061 160 V CA -0.724 61.684 62.300 0.180 0.000 0.931 160 V CB 1.799 33.640 31.823 0.030 0.000 1.010 160 V HN 0.635 nan 8.190 nan 0.000 0.433 161 L N 4.297 125.366 121.223 -0.257 0.000 2.257 161 L HA 0.528 4.870 4.340 0.003 0.000 0.290 161 L C -0.982 175.725 176.870 -0.271 0.000 1.044 161 L CA 0.305 54.832 54.840 -0.522 0.000 0.810 161 L CB 0.253 41.734 42.059 -0.964 0.000 1.193 161 L HN 0.643 nan 8.230 nan 0.000 0.425 162 F N 4.501 124.312 119.950 -0.232 0.000 2.500 162 F HA 0.447 4.975 4.527 0.002 0.000 0.349 162 F C -0.242 175.498 175.800 -0.100 0.000 1.127 162 F CA -0.539 57.360 58.000 -0.167 0.000 0.998 162 F CB 1.449 40.402 39.000 -0.079 0.000 1.237 162 F HN 0.462 nan 8.300 nan 0.000 0.439 163 T N 3.096 117.843 114.554 0.323 0.000 2.907 163 T HA 0.573 4.925 4.350 0.003 0.000 0.292 163 T C 0.379 175.194 174.700 0.192 0.000 1.043 163 T CA 0.020 62.235 62.100 0.191 0.000 1.003 163 T CB 1.875 70.858 68.868 0.191 0.000 1.084 163 T HN 0.645 nan 8.240 nan 0.000 0.483 164 A N 2.304 125.175 122.820 0.085 0.000 2.251 164 A HA 0.410 4.732 4.320 0.003 0.000 0.209 164 A C 1.160 178.726 177.584 -0.030 0.000 1.187 164 A CA 0.003 52.025 52.037 -0.025 0.000 0.823 164 A CB -0.211 18.771 19.000 -0.030 0.000 0.846 164 A HN 0.662 nan 8.150 nan 0.000 0.486 165 S N -0.113 115.650 115.700 0.104 0.000 2.593 165 S HA 0.440 4.912 4.470 0.003 0.000 0.269 165 S C 0.273 174.931 174.600 0.096 0.000 1.334 165 S CA -0.438 57.829 58.200 0.111 0.000 1.015 165 S CB 0.512 63.877 63.200 0.276 0.000 0.912 165 S HN 0.406 nan 8.310 nan 0.000 0.541 166 L N 1.539 122.780 121.223 0.030 0.000 2.464 166 L HA 0.189 4.531 4.340 0.003 0.000 0.264 166 L C 1.589 178.332 176.870 -0.212 0.000 1.199 166 L CA -0.344 54.468 54.840 -0.045 0.000 0.818 166 L CB 0.191 42.226 42.059 -0.041 0.000 1.102 166 L HN 0.868 nan 8.230 nan 0.000 0.473 167 A N 2.198 124.708 122.820 -0.516 0.000 1.969 167 A HA -0.139 4.183 4.320 0.003 0.000 0.218 167 A C 2.104 179.359 177.584 -0.548 0.000 1.169 167 A CA 1.445 52.782 52.037 -1.166 0.000 0.635 167 A CB -0.474 17.735 19.000 -1.320 0.000 0.810 167 A HN 0.907 nan 8.150 nan 0.000 0.445 168 K N -1.418 118.823 120.400 -0.265 0.000 2.211 168 K HA -0.222 4.100 4.320 0.003 0.000 0.204 168 K C 1.884 178.449 176.600 -0.058 0.000 1.047 168 K CA 1.852 58.060 56.287 -0.130 0.000 0.935 168 K CB -0.502 31.966 32.500 -0.053 0.000 0.728 168 K HN 0.573 nan 8.250 nan 0.000 0.452 169 Y N 0.848 121.053 120.300 -0.160 0.000 2.343 169 Y HA 0.229 4.781 4.550 0.003 0.000 0.294 169 Y C 2.334 178.156 175.900 -0.130 0.000 1.122 169 Y CA 0.822 58.852 58.100 -0.117 0.000 1.173 169 Y CB -0.052 38.361 38.460 -0.079 0.000 1.077 169 Y HN 0.096 nan 8.280 nan 0.000 0.542 170 A N 0.047 122.706 122.820 -0.269 0.000 1.930 170 A HA -0.074 4.248 4.320 0.003 0.000 0.215 170 A C 1.879 179.329 177.584 -0.223 0.000 1.176 170 A CA 1.459 53.318 52.037 -0.298 0.000 0.632 170 A CB -0.750 18.312 19.000 0.104 0.000 0.819 170 A HN 0.498 nan 8.150 nan 0.000 0.445 171 D N 0.003 120.232 120.400 -0.284 0.000 2.108 171 D HA -0.123 4.519 4.640 0.003 0.000 0.190 171 D C -0.437 175.768 176.300 -0.158 0.000 0.995 171 D CA 1.995 55.913 54.000 -0.136 0.000 0.834 171 D CB -1.107 39.587 40.800 -0.176 0.000 0.967 171 D HN 0.303 nan 8.370 nan 0.000 0.446 172 P HA -0.082 nan 4.420 nan 0.000 0.218 172 P C 1.863 179.002 177.300 -0.268 0.000 1.148 172 P CA 0.819 63.803 63.100 -0.194 0.000 0.822 172 P CB 0.089 31.691 31.700 -0.164 0.000 0.784 173 V N 0.379 120.077 119.914 -0.361 0.000 2.358 173 V HA -0.180 3.942 4.120 0.003 0.000 0.246 173 V C 2.560 178.449 176.094 -0.341 0.000 1.047 173 V CA 2.571 64.626 62.300 -0.409 0.000 1.035 173 V CB -1.793 29.701 31.823 -0.549 0.000 0.658 173 V HN 0.199 nan 8.190 nan 0.000 0.452 174 T N -0.999 113.424 114.554 -0.218 0.000 2.896 174 T HA -0.135 4.217 4.350 0.003 0.000 0.263 174 T C 1.610 176.258 174.700 -0.087 0.000 1.050 174 T CA 1.176 63.213 62.100 -0.105 0.000 1.140 174 T CB -0.374 68.461 68.868 -0.055 0.000 0.877 174 T HN 0.399 nan 8.240 nan 0.000 0.457 175 D N 1.348 121.683 120.400 -0.109 0.000 2.191 175 D HA -0.094 4.548 4.640 0.003 0.000 0.195 175 D C 1.788 177.982 176.300 -0.176 0.000 1.003 175 D CA 1.029 54.965 54.000 -0.107 0.000 0.867 175 D CB -0.240 40.496 40.800 -0.107 0.000 0.926 175 D HN 0.338 nan 8.370 nan 0.000 0.450 176 L N -0.659 120.356 121.223 -0.347 0.000 2.416 176 L HA 0.038 4.380 4.340 0.003 0.000 0.216 176 L C 2.059 178.633 176.870 -0.492 0.000 1.098 176 L CA 0.033 54.560 54.840 -0.521 0.000 0.840 176 L CB 0.117 41.589 42.059 -0.978 0.000 0.981 176 L HN 0.020 nan 8.230 nan 0.000 0.462 177 L N -0.533 120.461 121.223 -0.382 0.000 2.168 177 L HA 0.078 4.420 4.340 0.003 0.000 0.203 177 L C 0.562 177.456 176.870 0.039 0.000 1.078 177 L CA 1.386 56.178 54.840 -0.079 0.000 0.780 177 L CB 0.082 42.151 42.059 0.016 0.000 0.939 177 L HN 0.060 nan 8.230 nan 0.000 0.451 178 D N -1.044 119.383 120.400 0.044 0.000 2.493 178 D HA 0.187 4.829 4.640 0.003 0.000 0.235 178 D C 1.068 177.372 176.300 0.007 0.000 1.117 178 D CA -0.085 53.949 54.000 0.058 0.000 0.930 178 D CB 0.870 41.806 40.800 0.226 0.000 1.010 178 D HN -0.080 nan 8.370 nan 0.000 0.514 179 R N 1.624 122.117 120.500 -0.012 0.000 2.064 179 R HA 0.121 4.463 4.340 0.003 0.000 0.221 179 R C 1.788 178.075 176.300 -0.023 0.000 1.136 179 R CA 0.926 57.017 56.100 -0.015 0.000 0.980 179 R CB -0.693 29.606 30.300 -0.002 0.000 0.876 179 R HN 0.508 nan 8.270 nan 0.000 0.437 180 C N -0.070 119.207 119.300 -0.037 0.000 2.422 180 C HA 0.199 4.662 4.460 0.003 0.000 0.286 180 C C 1.414 176.370 174.990 -0.056 0.000 1.412 180 C CA 0.766 59.755 59.018 -0.048 0.000 1.786 180 C CB -1.349 26.353 27.740 -0.064 0.000 1.835 180 C HN 0.762 nan 8.230 nan 0.000 0.533 181 G N 0.249 109.013 108.800 -0.059 0.000 2.212 181 G HA2 -0.228 3.735 3.960 0.003 0.000 0.255 181 G HA3 -0.228 3.735 3.960 0.003 0.000 0.255 181 G C 0.453 175.292 174.900 -0.103 0.000 1.062 181 G CA 0.329 45.402 45.100 -0.046 0.000 0.815 181 G HN 0.348 nan 8.290 nan 0.000 0.497 182 V N -1.030 118.753 119.914 -0.218 0.000 2.794 182 V HA -0.070 4.052 4.120 0.003 0.000 0.260 182 V C 1.404 177.280 176.094 -0.363 0.000 1.103 182 V CA 1.666 63.758 62.300 -0.345 0.000 1.125 182 V CB -0.495 31.004 31.823 -0.540 0.000 0.702 182 V HN 0.487 nan 8.190 nan 0.000 0.494 183 F N 0.650 120.579 119.950 -0.036 0.000 2.313 183 F HA 0.370 4.898 4.527 0.003 0.000 0.369 183 F C 1.391 177.163 175.800 -0.047 0.000 1.109 183 F CA -0.817 57.157 58.000 -0.043 0.000 1.132 183 F CB 0.829 39.803 39.000 -0.045 0.000 1.291 183 F HN -0.092 nan 8.300 nan 0.000 0.496 184 R N 1.994 122.570 120.500 0.128 0.000 2.189 184 R HA 0.193 4.535 4.340 0.003 0.000 0.218 184 R C 0.403 176.724 176.300 0.035 0.000 1.074 184 R CA 0.312 56.443 56.100 0.052 0.000 0.991 184 R CB -0.406 29.908 30.300 0.023 0.000 0.883 184 R HN 0.522 nan 8.270 nan 0.000 0.457 185 A N 0.746 123.589 122.820 0.038 0.000 2.609 185 A HA 0.746 5.068 4.320 0.003 0.000 0.291 185 A C -1.200 176.289 177.584 -0.159 0.000 1.096 185 A CA -0.802 51.198 52.037 -0.061 0.000 0.684 185 A CB 1.613 20.553 19.000 -0.099 0.000 1.282 185 A HN 0.114 nan 8.150 nan 0.000 0.412 186 R N 0.178 120.503 120.500 -0.292 0.000 2.502 186 R HA 0.625 4.967 4.340 0.003 0.000 0.300 186 R C -1.662 174.134 176.300 -0.840 0.000 0.984 186 R CA -0.343 55.411 56.100 -0.577 0.000 0.882 186 R CB 1.819 31.798 30.300 -0.535 0.000 1.180 186 R HN 0.602 nan 8.270 nan 0.000 0.444 187 L N 3.927 124.598 121.223 -0.921 0.000 2.346 187 L HA 0.617 4.959 4.340 0.003 0.000 0.276 187 L C -0.694 175.759 176.870 -0.695 0.000 1.006 187 L CA -0.636 53.668 54.840 -0.893 0.000 0.817 187 L CB 1.167 42.570 42.059 -1.094 0.000 1.272 187 L HN 0.447 nan 8.230 nan 0.000 0.421 188 F N 0.086 120.036 119.950 0.001 0.000 2.671 188 F HA 0.478 5.007 4.527 0.004 0.000 0.373 188 F C 1.447 177.298 175.800 0.086 0.000 1.122 188 F CA -0.913 57.119 58.000 0.055 0.000 1.082 188 F CB 0.799 39.800 39.000 0.002 0.000 1.399 188 F HN 0.342 nan 8.300 nan 0.000 0.509 189 R N 1.244 121.876 120.500 0.218 0.000 2.190 189 R HA -0.244 4.098 4.340 0.003 0.000 0.255 189 R C 1.953 178.287 176.300 0.056 0.000 1.143 189 R CA 2.441 58.522 56.100 -0.032 0.000 0.965 189 R CB -0.513 29.693 30.300 -0.156 0.000 0.889 189 R HN 0.718 nan 8.270 nan 0.000 0.448 190 E N -0.536 119.738 120.200 0.124 0.000 2.482 190 E HA -0.046 4.306 4.350 0.003 0.000 0.196 190 E C 0.763 177.466 176.600 0.172 0.000 1.047 190 E CA 1.139 57.621 56.400 0.138 0.000 0.869 190 E CB 0.148 29.915 29.700 0.111 0.000 0.836 190 E HN 0.305 nan 8.360 nan 0.000 0.520 191 S N 0.177 115.996 115.700 0.198 0.000 2.575 191 S HA 0.127 4.599 4.470 0.003 0.000 0.215 191 S C 0.576 175.428 174.600 0.419 0.000 0.966 191 S CA -0.342 57.987 58.200 0.215 0.000 0.911 191 S CB -0.067 63.144 63.200 0.019 0.000 0.780 191 S HN 0.286 nan 8.310 nan 0.000 0.514 192 C N 1.683 121.220 119.300 0.393 0.000 2.443 192 C HA 0.620 5.082 4.460 0.003 0.000 0.369 192 C C 0.815 176.020 174.990 0.358 0.000 1.241 192 C CA -1.011 58.214 59.018 0.344 0.000 2.413 192 C CB 0.755 28.674 27.740 0.298 0.000 2.451 192 C HN 0.362 nan 8.230 nan 0.000 0.595 193 V N 2.883 122.982 119.914 0.309 0.000 2.617 193 V HA 0.565 4.687 4.120 0.003 0.000 0.298 193 V C -0.709 175.572 176.094 0.312 0.000 1.048 193 V CA -0.444 62.055 62.300 0.331 0.000 0.964 193 V CB 1.307 33.342 31.823 0.353 0.000 1.004 193 V HN 0.704 nan 8.190 nan 0.000 0.466 194 F N 6.730 126.777 119.950 0.161 0.000 2.404 194 F HA 0.445 4.974 4.527 0.004 0.000 0.358 194 F C 0.034 175.857 175.800 0.039 0.000 1.120 194 F CA -0.190 57.797 58.000 -0.021 0.000 1.144 194 F CB 0.291 39.265 39.000 -0.042 0.000 1.133 194 F HN 0.773 nan 8.300 nan 0.000 0.495 195 H N 7.275 125.890 119.070 -0.760 0.000 2.645 195 H HA 0.184 4.742 4.556 0.004 0.000 0.257 195 H C -0.444 174.473 175.328 -0.685 0.000 1.269 195 H CA -0.216 55.538 56.048 -0.490 0.000 1.409 195 H CB 0.312 29.904 29.762 -0.283 0.000 1.434 195 H HN 0.790 nan 8.280 nan 0.000 0.505 196 Q N 2.839 122.178 119.800 -0.767 0.000 2.410 196 Q HA -0.258 4.084 4.340 0.003 0.000 0.369 196 Q C 0.943 176.616 176.000 -0.545 0.000 1.342 196 Q CA 1.118 56.609 55.803 -0.521 0.000 1.133 196 Q CB -1.165 27.396 28.738 -0.296 0.000 1.288 196 Q HN 1.170 nan 8.270 nan 0.000 0.320 197 G N -1.385 106.885 108.800 -0.884 0.000 2.258 197 G HA2 -0.327 3.635 3.960 0.003 0.000 0.233 197 G HA3 -0.327 3.635 3.960 0.003 0.000 0.233 197 G C 0.135 174.788 174.900 -0.411 0.000 1.006 197 G CA -0.072 44.871 45.100 -0.262 0.000 0.620 197 G HN 0.669 nan 8.290 nan 0.000 0.511 198 C N 0.895 119.769 119.300 -0.710 0.000 2.417 198 C HA 0.788 5.250 4.460 0.003 0.000 0.324 198 C C -0.333 174.348 174.990 -0.516 0.000 1.240 198 C CA -1.063 57.692 59.018 -0.437 0.000 1.632 198 C CB 0.294 27.866 27.740 -0.280 0.000 2.241 198 C HN 0.332 nan 8.230 nan 0.000 0.499 199 Y N 3.892 124.131 120.300 -0.102 0.000 2.353 199 Y HA 0.520 5.071 4.550 0.003 0.000 0.340 199 Y C 0.375 176.177 175.900 -0.165 0.000 0.972 199 Y CA -0.348 57.719 58.100 -0.056 0.000 1.157 199 Y CB 1.246 39.724 38.460 0.030 0.000 1.157 199 Y HN 0.402 nan 8.280 nan 0.000 0.495 200 V N 4.373 124.248 119.914 -0.065 0.000 2.547 200 V HA 0.340 4.462 4.120 0.003 0.000 0.299 200 V C -0.493 175.473 176.094 -0.213 0.000 1.040 200 V CA -1.431 60.706 62.300 -0.272 0.000 0.913 200 V CB 1.847 33.300 31.823 -0.616 0.000 0.992 200 V HN 0.585 nan 8.190 nan 0.000 0.449 201 K N 2.675 122.879 120.400 -0.327 0.000 2.266 201 K HA 0.278 4.600 4.320 0.003 0.000 0.274 201 K C -0.646 175.927 176.600 -0.045 0.000 1.090 201 K CA -0.336 55.673 56.287 -0.462 0.000 0.925 201 K CB 0.463 32.494 32.500 -0.781 0.000 1.225 201 K HN 0.594 nan 8.250 nan 0.000 0.458 202 D N 4.415 124.928 120.400 0.189 0.000 2.441 202 D HA 0.058 4.700 4.640 0.003 0.000 0.221 202 D C 0.920 177.423 176.300 0.339 0.000 1.156 202 D CA -0.217 54.053 54.000 0.450 0.000 0.896 202 D CB 0.622 41.742 40.800 0.534 0.000 1.028 202 D HN 0.439 nan 8.370 nan 0.000 0.509 203 L N 2.470 123.792 121.223 0.166 0.000 2.261 203 L HA -0.186 4.156 4.340 0.003 0.000 0.216 203 L C 2.161 179.002 176.870 -0.049 0.000 1.114 203 L CA 1.216 56.017 54.840 -0.064 0.000 0.777 203 L CB -0.483 41.313 42.059 -0.437 0.000 0.910 203 L HN 0.387 nan 8.230 nan 0.000 0.440 204 S N -0.797 114.926 115.700 0.039 0.000 2.527 204 S HA -0.062 4.410 4.470 0.003 0.000 0.222 204 S C 1.839 176.503 174.600 0.107 0.000 0.985 204 S CA 0.076 58.328 58.200 0.086 0.000 0.921 204 S CB -0.052 63.267 63.200 0.198 0.000 0.772 204 S HN 0.393 nan 8.310 nan 0.000 0.529 205 R N -0.243 120.342 120.500 0.142 0.000 2.300 205 R HA 0.327 4.669 4.340 0.003 0.000 0.199 205 R C 1.290 177.637 176.300 0.078 0.000 0.920 205 R CA -0.034 56.139 56.100 0.122 0.000 1.046 205 R CB -0.216 30.183 30.300 0.165 0.000 0.984 205 R HN 0.255 nan 8.270 nan 0.000 0.493 206 L N -0.212 121.054 121.223 0.072 0.000 1.989 206 L HA -0.037 4.305 4.340 0.003 0.000 0.211 206 L C 1.499 178.374 176.870 0.008 0.000 1.071 206 L CA 2.438 57.292 54.840 0.024 0.000 0.749 206 L CB -0.892 41.185 42.059 0.029 0.000 0.890 206 L HN 0.494 nan 8.230 nan 0.000 0.431 207 G N -1.827 106.985 108.800 0.019 0.000 2.145 207 G HA2 -0.173 3.789 3.960 0.003 0.000 0.176 207 G HA3 -0.173 3.789 3.960 0.003 0.000 0.176 207 G C 0.460 175.367 174.900 0.011 0.000 1.013 207 G CA -0.034 45.074 45.100 0.014 0.000 0.689 207 G HN 0.186 nan 8.290 nan 0.000 0.506 208 R N -0.225 120.283 120.500 0.013 0.000 3.173 208 R HA 0.726 5.068 4.340 0.003 0.000 0.225 208 R C -0.941 175.368 176.300 0.015 0.000 1.587 208 R CA -0.697 55.410 56.100 0.012 0.000 1.033 208 R CB 0.182 30.488 30.300 0.010 0.000 1.804 208 R HN 0.278 nan 8.270 nan 0.000 0.526 209 D N -0.016 120.392 120.400 0.013 0.000 2.492 209 D HA 0.227 4.869 4.640 0.003 0.000 0.248 209 D C 0.703 177.010 176.300 0.012 0.000 1.101 209 D CA -0.344 53.669 54.000 0.022 0.000 0.840 209 D CB 0.901 41.714 40.800 0.022 0.000 1.209 209 D HN 0.363 nan 8.370 nan 0.000 0.524 210 L N 2.821 124.066 121.223 0.037 0.000 2.549 210 L HA 0.014 4.356 4.340 0.003 0.000 0.230 210 L C 2.133 178.981 176.870 -0.036 0.000 1.162 210 L CA 0.465 55.326 54.840 0.035 0.000 0.834 210 L CB -0.230 41.900 42.059 0.118 0.000 0.947 210 L HN 0.397 nan 8.230 nan 0.000 0.452 211 R N 0.536 121.029 120.500 -0.012 0.000 2.148 211 R HA -0.011 4.331 4.340 0.003 0.000 0.223 211 R C 0.616 176.797 176.300 -0.199 0.000 1.088 211 R CA 0.804 56.828 56.100 -0.126 0.000 0.985 211 R CB 0.252 30.569 30.300 0.028 0.000 0.880 211 R HN 0.173 nan 8.270 nan 0.000 0.451 212 K N 0.333 120.672 120.400 -0.103 0.000 3.205 212 K HA 0.238 4.560 4.320 0.003 0.000 0.202 212 K C -0.849 175.730 176.600 -0.035 0.000 1.160 212 K CA -0.018 56.232 56.287 -0.061 0.000 0.995 212 K CB 1.600 34.092 32.500 -0.012 0.000 1.041 212 K HN -0.104 nan 8.250 nan 0.000 0.507 213 T N 1.334 115.840 114.554 -0.080 0.000 2.886 213 T HA 0.552 4.904 4.350 0.003 0.000 0.292 213 T C -0.332 174.334 174.700 -0.058 0.000 1.012 213 T CA -0.549 61.526 62.100 -0.041 0.000 0.982 213 T CB 1.778 70.627 68.868 -0.033 0.000 1.018 213 T HN 0.114 nan 8.240 nan 0.000 0.451 214 L N 2.695 123.906 121.223 -0.020 0.000 2.341 214 L HA 0.719 5.061 4.340 0.003 0.000 0.267 214 L C -0.830 176.044 176.870 0.007 0.000 1.009 214 L CA -1.220 53.607 54.840 -0.022 0.000 0.819 214 L CB 2.287 44.347 42.059 0.001 0.000 1.323 214 L HN 0.592 nan 8.230 nan 0.000 0.425 215 I N 2.521 123.086 120.570 -0.009 0.000 2.418 215 I HA 0.429 4.601 4.170 0.003 0.000 0.287 215 I C -1.494 174.645 176.117 0.037 0.000 1.008 215 I CA -0.666 60.646 61.300 0.020 0.000 1.104 215 I CB 1.781 39.785 38.000 0.007 0.000 1.264 215 I HN 0.447 nan 8.210 nan 0.000 0.438 216 L N 8.351 129.638 121.223 0.106 0.000 2.296 216 L HA 0.698 5.040 4.340 0.003 0.000 0.286 216 L C -1.231 175.715 176.870 0.126 0.000 1.023 216 L CA 0.432 55.357 54.840 0.142 0.000 0.812 216 L CB 1.015 43.193 42.059 0.198 0.000 1.223 216 L HN 0.676 nan 8.230 nan 0.000 0.421 217 D N 2.324 122.812 120.400 0.146 0.000 2.722 217 D HA 0.164 4.806 4.640 0.003 0.000 0.231 217 D C -0.377 176.023 176.300 0.166 0.000 1.218 217 D CA -0.179 53.917 54.000 0.160 0.000 0.753 217 D CB 1.484 42.424 40.800 0.234 0.000 1.471 217 D HN 0.658 nan 8.370 nan 0.000 0.455 218 N N -0.173 118.584 118.700 0.094 0.000 2.282 218 N HA -0.011 4.731 4.740 0.003 0.000 0.185 218 N C -0.475 175.058 175.510 0.038 0.000 1.099 218 N CA -0.180 52.910 53.050 0.066 0.000 0.878 218 N CB 0.447 38.946 38.487 0.020 0.000 0.993 218 N HN 0.042 nan 8.380 nan 0.000 0.481 219 S N 2.353 118.050 115.700 -0.005 0.000 2.461 219 S HA 0.332 4.804 4.470 0.003 0.000 0.322 219 S C -1.911 172.480 174.600 -0.349 0.000 1.063 219 S CA -1.015 57.120 58.200 -0.109 0.000 1.120 219 S CB 2.049 65.190 63.200 -0.099 0.000 0.968 219 S HN -0.014 nan 8.310 nan 0.000 0.467 220 P HA -0.187 nan 4.420 nan 0.000 0.217 220 P C 1.444 178.261 177.300 -0.805 0.000 1.148 220 P CA 1.132 63.757 63.100 -0.792 0.000 0.834 220 P CB 0.095 31.629 31.700 -0.276 0.000 0.783 221 A N -0.831 121.716 122.820 -0.455 0.000 1.978 221 A HA -0.211 4.111 4.320 0.003 0.000 0.220 221 A C 2.351 179.669 177.584 -0.443 0.000 1.170 221 A CA 2.066 53.870 52.037 -0.390 0.000 0.636 221 A CB -1.542 17.305 19.000 -0.254 0.000 0.810 221 A HN 0.141 nan 8.150 nan 0.000 0.448 222 S N -1.248 114.187 115.700 -0.442 0.000 2.419 222 S HA -0.122 4.350 4.470 0.003 0.000 0.233 222 S C 0.796 175.228 174.600 -0.280 0.000 1.016 222 S CA 1.424 59.432 58.200 -0.320 0.000 0.974 222 S CB -0.399 62.691 63.200 -0.183 0.000 0.786 222 S HN 0.915 nan 8.310 nan 0.000 0.492 223 Y N -1.599 118.595 120.300 -0.177 0.000 2.617 223 Y HA 0.594 5.147 4.550 0.006 0.000 0.328 223 Y C 0.622 176.420 175.900 -0.170 0.000 0.946 223 Y CA -1.035 56.983 58.100 -0.136 0.000 1.241 223 Y CB -1.147 37.300 38.460 -0.022 0.000 1.226 223 Y HN -0.025 nan 8.280 nan 0.000 0.582 224 I N -0.012 120.359 120.570 -0.332 0.000 2.361 224 I HA -0.265 3.907 4.170 0.003 0.000 0.251 224 I C 1.500 177.559 176.117 -0.098 0.000 1.133 224 I CA 1.916 63.032 61.300 -0.307 0.000 1.413 224 I CB -0.164 37.491 38.000 -0.575 0.000 1.073 224 I HN 0.416 nan 8.210 nan 0.000 0.424 225 F N -1.009 118.841 119.950 -0.167 0.000 2.569 225 F HA 0.028 4.556 4.527 0.002 0.000 0.295 225 F C 0.916 176.313 175.800 -0.672 0.000 1.115 225 F CA 0.211 57.972 58.000 -0.399 0.000 1.450 225 F CB 0.177 38.908 39.000 -0.447 0.000 1.107 225 F HN 0.137 nan 8.300 nan 0.000 0.563 226 H N 0.384 119.596 119.070 0.236 0.000 2.616 226 H HA 0.165 4.722 4.556 0.003 0.000 0.229 226 H C -2.063 173.353 175.328 0.145 0.000 1.418 226 H CA -1.361 54.797 56.048 0.183 0.000 1.248 226 H CB 0.039 29.906 29.762 0.176 0.000 1.822 226 H HN 0.066 nan 8.280 nan 0.000 0.522 227 P HA -0.083 nan 4.420 nan 0.000 0.233 227 P C 0.988 178.314 177.300 0.044 0.000 1.167 227 P CA 0.789 64.000 63.100 0.186 0.000 0.770 227 P CB 0.427 32.253 31.700 0.209 0.000 0.837 228 E N -0.440 119.825 120.200 0.110 0.000 2.479 228 E HA 0.018 4.370 4.350 0.003 0.000 0.193 228 E C 0.434 177.169 176.600 0.224 0.000 1.049 228 E CA 0.197 56.679 56.400 0.136 0.000 0.870 228 E CB -0.707 29.052 29.700 0.098 0.000 0.944 228 E HN 0.282 nan 8.360 nan 0.000 0.492 229 N N 0.762 119.546 118.700 0.140 0.000 2.214 229 N HA 0.182 4.924 4.740 0.003 0.000 0.214 229 N C -0.554 174.889 175.510 -0.111 0.000 1.132 229 N CA 0.051 53.131 53.050 0.049 0.000 0.856 229 N CB 1.130 39.666 38.487 0.082 0.000 1.020 229 N HN 0.176 nan 8.380 nan 0.000 0.509 230 A N 0.165 122.852 122.820 -0.222 0.000 2.337 230 A HA 0.631 4.953 4.320 0.003 0.000 0.329 230 A C -0.607 176.827 177.584 -0.251 0.000 1.146 230 A CA -0.517 51.270 52.037 -0.417 0.000 0.800 230 A CB 1.035 19.367 19.000 -1.113 0.000 1.220 230 A HN -0.003 nan 8.150 nan 0.000 0.472 231 V N 4.145 123.954 119.914 -0.174 0.000 2.293 231 V HA 0.292 4.414 4.120 0.003 0.000 0.275 231 V C -2.367 173.711 176.094 -0.027 0.000 1.021 231 V CA -1.448 60.788 62.300 -0.107 0.000 0.815 231 V CB 0.757 32.508 31.823 -0.120 0.000 1.025 231 V HN 0.773 nan 8.190 nan 0.000 0.448 232 P HA 0.220 nan 4.420 nan 0.000 0.269 232 P C -0.728 176.615 177.300 0.073 0.000 1.215 232 P CA 0.073 63.219 63.100 0.076 0.000 0.780 232 P CB 1.035 32.788 31.700 0.089 0.000 0.898 233 V N 2.307 122.272 119.914 0.086 0.000 2.733 233 V HA 0.191 4.313 4.120 0.003 0.000 0.306 233 V C -0.540 175.589 176.094 0.058 0.000 1.084 233 V CA -0.747 61.590 62.300 0.061 0.000 0.905 233 V CB 1.740 33.587 31.823 0.040 0.000 1.010 233 V HN 0.453 nan 8.190 nan 0.000 0.424 234 Q N 2.841 122.675 119.800 0.057 0.000 2.326 234 Q HA 0.123 4.465 4.340 0.003 0.000 0.314 234 Q C 0.242 176.265 176.000 0.038 0.000 1.091 234 Q CA 0.470 56.309 55.803 0.061 0.000 0.974 234 Q CB 0.603 29.387 28.738 0.077 0.000 1.220 234 Q HN 0.893 nan 8.270 nan 0.000 0.398 235 S N 2.570 118.277 115.700 0.011 0.000 2.552 235 S HA 0.009 4.481 4.470 0.003 0.000 0.289 235 S C -0.898 173.539 174.600 -0.270 0.000 1.304 235 S CA -0.086 58.025 58.200 -0.149 0.000 1.063 235 S CB 0.211 63.347 63.200 -0.107 0.000 0.848 235 S HN 0.496 nan 8.310 nan 0.000 0.499 236 W N 4.083 125.024 121.300 -0.598 0.000 2.573 236 W HA 0.602 5.264 4.660 0.004 0.000 0.326 236 W C -0.813 175.176 176.519 -0.884 0.000 1.049 236 W CA -0.855 56.180 57.345 -0.516 0.000 1.220 236 W CB 0.568 29.894 29.460 -0.223 0.000 1.373 236 W HN 0.667 nan 8.180 nan 0.000 0.507 237 F N 1.556 120.776 119.950 -1.215 0.000 2.463 237 F HA 0.158 4.687 4.527 0.004 0.000 0.271 237 F C 1.739 176.472 175.800 -1.780 0.000 0.888 237 F CA 0.547 57.653 58.000 -1.490 0.000 1.149 237 F CB 0.094 38.434 39.000 -1.100 0.000 1.071 237 F HN 0.323 nan 8.300 nan 0.000 0.802 238 D N -1.503 118.097 120.400 -1.333 0.000 2.475 238 D HA 0.007 4.649 4.640 0.003 0.000 0.306 238 D C -0.522 175.604 176.300 -0.288 0.000 1.304 238 D CA 0.086 53.658 54.000 -0.713 0.000 0.862 238 D CB -0.742 39.875 40.800 -0.304 0.000 1.306 238 D HN 0.163 nan 8.370 nan 0.000 0.494 239 D N 1.600 121.829 120.400 -0.285 0.000 2.344 239 D HA 0.066 4.708 4.640 0.003 0.000 0.253 239 D C 1.121 177.639 176.300 0.363 0.000 1.255 239 D CA -0.169 53.882 54.000 0.084 0.000 0.894 239 D CB 0.747 41.591 40.800 0.074 0.000 1.067 239 D HN -0.112 nan 8.370 nan 0.000 0.492 240 M N 3.037 122.779 119.600 0.237 0.000 2.682 240 M HA 0.097 4.579 4.480 0.003 0.000 0.235 240 M C 1.198 177.570 176.300 0.121 0.000 1.114 240 M CA 0.156 55.582 55.300 0.210 0.000 1.053 240 M CB -0.568 32.108 32.600 0.126 0.000 1.599 240 M HN 0.509 nan 8.290 nan 0.000 0.520 241 A N -0.504 122.401 122.820 0.141 0.000 2.308 241 A HA 0.050 4.372 4.320 0.003 0.000 0.217 241 A C 0.436 178.110 177.584 0.149 0.000 1.216 241 A CA -0.241 51.865 52.037 0.115 0.000 0.864 241 A CB -0.412 18.645 19.000 0.096 0.000 0.902 241 A HN 0.381 nan 8.150 nan 0.000 0.499 242 D N 0.436 120.956 120.400 0.201 0.000 2.493 242 D HA 0.184 4.826 4.640 0.003 0.000 0.240 242 D C 1.271 177.679 176.300 0.180 0.000 1.142 242 D CA 1.373 55.495 54.000 0.203 0.000 0.872 242 D CB 0.789 41.765 40.800 0.293 0.000 1.173 242 D HN 0.237 nan 8.370 nan 0.000 0.467 243 T N -0.200 114.469 114.554 0.192 0.000 3.043 243 T HA 0.108 4.460 4.350 0.003 0.000 0.272 243 T C 1.169 175.940 174.700 0.120 0.000 0.990 243 T CA -0.529 61.724 62.100 0.256 0.000 0.897 243 T CB 0.210 69.182 68.868 0.173 0.000 1.111 243 T HN 0.233 nan 8.240 nan 0.000 0.529 244 E N 2.125 122.372 120.200 0.078 0.000 2.097 244 E HA -0.051 4.301 4.350 0.003 0.000 0.196 244 E C 1.963 178.560 176.600 -0.006 0.000 1.000 244 E CA 0.994 57.413 56.400 0.033 0.000 0.804 244 E CB -0.432 29.286 29.700 0.030 0.000 0.740 244 E HN 0.517 nan 8.360 nan 0.000 0.454 245 L N 0.175 121.360 121.223 -0.063 0.000 2.201 245 L HA -0.133 4.209 4.340 0.003 0.000 0.212 245 L C 2.492 179.374 176.870 0.019 0.000 1.105 245 L CA 0.363 55.097 54.840 -0.176 0.000 0.775 245 L CB -0.255 41.577 42.059 -0.379 0.000 0.913 245 L HN 0.137 nan 8.230 nan 0.000 0.440 246 L N 0.076 121.290 121.223 -0.015 0.000 2.044 246 L HA -0.117 4.225 4.340 0.003 0.000 0.205 246 L C 2.120 178.957 176.870 -0.055 0.000 1.075 246 L CA 1.612 56.363 54.840 -0.148 0.000 0.747 246 L CB -0.615 41.022 42.059 -0.703 0.000 0.903 246 L HN 0.211 nan 8.230 nan 0.000 0.435 247 N N -0.070 118.610 118.700 -0.034 0.000 2.503 247 N HA -0.190 4.552 4.740 0.003 0.000 0.189 247 N C 1.726 177.285 175.510 0.081 0.000 1.048 247 N CA 1.363 54.421 53.050 0.013 0.000 0.905 247 N CB -0.330 38.167 38.487 0.017 0.000 0.951 247 N HN 0.442 nan 8.380 nan 0.000 0.446 248 L N -0.202 121.113 121.223 0.154 0.000 2.416 248 L HA 0.174 4.516 4.340 0.003 0.000 0.216 248 L C 1.850 178.976 176.870 0.427 0.000 1.098 248 L CA 0.031 55.053 54.840 0.305 0.000 0.840 248 L CB 0.049 42.362 42.059 0.423 0.000 0.981 248 L HN 0.006 nan 8.230 nan 0.000 0.462 249 I N 0.931 121.683 120.570 0.304 0.000 2.226 249 I HA -0.194 3.978 4.170 0.003 0.000 0.245 249 I C -0.395 175.849 176.117 0.212 0.000 1.100 249 I CA 1.444 62.888 61.300 0.239 0.000 1.374 249 I CB -1.071 36.997 38.000 0.113 0.000 1.057 249 I HN 0.211 nan 8.210 nan 0.000 0.413 250 P HA -0.100 nan 4.420 nan 0.000 0.225 250 P C 1.842 179.207 177.300 0.109 0.000 1.156 250 P CA 1.444 64.603 63.100 0.098 0.000 0.787 250 P CB 0.008 31.738 31.700 0.051 0.000 0.802 251 I N -1.328 119.316 120.570 0.123 0.000 2.202 251 I HA -0.213 3.959 4.170 0.003 0.000 0.242 251 I C 2.253 178.373 176.117 0.005 0.000 1.091 251 I CA 1.470 62.779 61.300 0.017 0.000 1.368 251 I CB -0.691 37.267 38.000 -0.070 0.000 1.058 251 I HN -0.194 nan 8.210 nan 0.000 0.410 252 F N 0.999 121.012 119.950 0.106 0.000 2.293 252 F HA -0.135 4.395 4.527 0.005 0.000 0.300 252 F C 2.445 178.390 175.800 0.242 0.000 1.086 252 F CA 1.021 59.139 58.000 0.198 0.000 1.375 252 F CB -0.586 38.512 39.000 0.163 0.000 1.045 252 F HN 0.056 nan 8.300 nan 0.000 0.516 253 E N 0.277 120.658 120.200 0.302 0.000 2.038 253 E HA -0.279 4.073 4.350 0.003 0.000 0.195 253 E C 2.098 178.749 176.600 0.085 0.000 1.000 253 E CA 1.497 57.985 56.400 0.146 0.000 0.803 253 E CB -0.182 29.568 29.700 0.084 0.000 0.750 253 E HN 0.391 nan 8.360 nan 0.000 0.448 254 E N 0.281 120.522 120.200 0.070 0.000 2.130 254 E HA -0.203 4.149 4.350 0.003 0.000 0.196 254 E C 1.797 178.418 176.600 0.034 0.000 0.998 254 E CA 1.136 57.555 56.400 0.031 0.000 0.806 254 E CB 0.045 29.752 29.700 0.010 0.000 0.738 254 E HN 0.216 nan 8.360 nan 0.000 0.459 255 L N -0.110 121.160 121.223 0.078 0.000 2.477 255 L HA 0.056 4.398 4.340 0.003 0.000 0.220 255 L C 2.252 179.196 176.870 0.122 0.000 1.106 255 L CA 0.483 55.376 54.840 0.088 0.000 0.851 255 L CB -0.186 41.917 42.059 0.074 0.000 0.994 255 L HN 0.082 nan 8.230 nan 0.000 0.462 256 S N 0.941 116.697 115.700 0.094 0.000 2.399 256 S HA -0.225 4.247 4.470 0.003 0.000 0.235 256 S C 1.656 176.146 174.600 -0.183 0.000 1.063 256 S CA 1.556 59.615 58.200 -0.236 0.000 1.070 256 S CB -0.963 62.024 63.200 -0.354 0.000 0.904 256 S HN 0.512 nan 8.310 nan 0.000 0.456 257 G N 0.603 109.348 108.800 -0.091 0.000 3.936 257 G HA2 0.633 4.595 3.960 0.003 0.000 0.296 257 G HA3 0.633 4.595 3.960 0.003 0.000 0.296 257 G C -0.037 174.842 174.900 -0.036 0.000 1.121 257 G CA 0.055 45.111 45.100 -0.074 0.000 0.899 257 G HN 0.744 nan 8.290 nan 0.000 0.542 258 A N -0.268 122.542 122.820 -0.016 0.000 2.279 258 A HA 0.720 5.042 4.320 0.003 0.000 0.303 258 A C 0.690 178.266 177.584 -0.014 0.000 1.108 258 A CA -0.451 51.580 52.037 -0.011 0.000 0.830 258 A CB 0.922 19.919 19.000 -0.006 0.000 1.106 258 A HN 0.275 nan 8.150 nan 0.000 0.493 259 E N -0.437 119.755 120.200 -0.014 0.000 2.539 259 E HA 0.062 4.414 4.350 0.003 0.000 0.215 259 E C -0.910 175.679 176.600 -0.018 0.000 0.965 259 E CA 0.080 56.472 56.400 -0.014 0.000 1.019 259 E CB 0.789 30.485 29.700 -0.008 0.000 1.059 259 E HN 0.692 nan 8.360 nan 0.000 0.496 260 D N 1.584 121.971 120.400 -0.022 0.000 2.363 260 D HA 0.038 4.680 4.640 0.003 0.000 0.258 260 D C 1.232 177.489 176.300 -0.071 0.000 1.259 260 D CA -0.096 53.886 54.000 -0.030 0.000 0.921 260 D CB 1.737 42.561 40.800 0.039 0.000 1.201 260 D HN -0.052 nan 8.370 nan 0.000 0.524 261 V N 2.254 122.055 119.914 -0.189 0.000 2.568 261 V HA -0.254 3.868 4.120 0.003 0.000 0.253 261 V C 1.496 177.489 176.094 -0.169 0.000 1.072 261 V CA 1.185 63.364 62.300 -0.202 0.000 1.084 261 V CB -1.349 30.323 31.823 -0.252 0.000 0.676 261 V HN 0.491 nan 8.190 nan 0.000 0.469 262 Y N 2.191 122.495 120.300 0.006 0.000 2.207 262 Y HA -0.174 4.375 4.550 -0.002 0.000 0.287 262 Y C 2.925 178.824 175.900 -0.002 0.000 1.156 262 Y CA 1.881 59.982 58.100 0.003 0.000 1.182 262 Y CB -0.913 37.554 38.460 0.011 0.000 0.979 262 Y HN 0.364 nan 8.280 nan 0.000 0.521 263 T N -1.320 113.310 114.554 0.128 0.000 2.698 263 T HA -0.167 4.185 4.350 0.003 0.000 0.260 263 T C 2.030 176.753 174.700 0.038 0.000 1.044 263 T CA 1.371 63.515 62.100 0.073 0.000 1.149 263 T CB -0.736 68.163 68.868 0.053 0.000 0.864 263 T HN 0.255 nan 8.240 nan 0.000 0.419 264 S N 2.067 117.777 115.700 0.015 0.000 2.407 264 S HA -0.079 4.393 4.470 0.003 0.000 0.235 264 S C 1.951 176.543 174.600 -0.012 0.000 1.036 264 S CA 1.029 59.227 58.200 -0.005 0.000 1.013 264 S CB -0.619 62.570 63.200 -0.019 0.000 0.820 264 S HN 0.297 nan 8.310 nan 0.000 0.476 265 L N 0.735 121.956 121.223 -0.003 0.000 2.270 265 L HA 0.090 4.432 4.340 0.003 0.000 0.210 265 L C 2.596 179.470 176.870 0.007 0.000 1.104 265 L CA 0.693 55.527 54.840 -0.010 0.000 0.804 265 L CB -0.662 41.396 42.059 -0.002 0.000 0.937 265 L HN 0.427 nan 8.230 nan 0.000 0.450 266 G N -0.417 108.399 108.800 0.026 0.000 2.404 266 G HA2 -0.179 3.783 3.960 0.003 0.000 0.215 266 G HA3 -0.179 3.783 3.960 0.003 0.000 0.215 266 G C 0.828 175.734 174.900 0.010 0.000 1.174 266 G CA 0.172 45.285 45.100 0.023 0.000 0.780 266 G HN 0.432 nan 8.290 nan 0.000 0.537 267 Q N 0.000 119.804 119.800 0.007 0.000 2.315 267 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 267 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 267 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 267 Q HN 0.000 nan 8.270 nan 0.000 0.481