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 2r1f_1_A DATA FIRST_RESID 81 DATA SEQUENCE HFKAGTYRFT PQXTVREXLK LLESGKEAQF PLRLVEGXRL SDYLKQLREA DATA SEQUENCE PYIKHTLSDD KYATVAQALE LENPEWIEGW FWPDTWXYTA NTTDVALLKR DATA SEQUENCE AHKKXVKAVD SAWEGRADGL PYKDKNQLVT XASIIEKETA VASERDQVAS DATA SEQUENCE VFINRLRIGX RLQTDPTVIY GXGERYNGKL SRADLETPTA YNTYTITGLP DATA SEQUENCE PGAIATPGAD SLKAAAHPAK TPYLYFVADG KGGHTFNTNL ASHNKSVQDY DATA SEQUENCE LKVLKEKNAQ 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 81 H HA 0.000 nan 4.556 nan 0.000 0.296 81 H C 0.000 175.406 175.328 0.131 0.000 0.993 81 H CA 0.000 56.099 56.048 0.085 0.000 1.023 81 H CB 0.000 29.812 29.762 0.084 0.000 1.292 82 F N 3.647 123.658 119.950 0.101 0.000 2.404 82 F HA 0.491 5.022 4.527 0.006 0.000 0.345 82 F C -0.610 175.221 175.800 0.052 0.000 1.110 82 F CA -0.210 57.817 58.000 0.044 0.000 1.130 82 F CB 0.638 39.674 39.000 0.060 0.000 1.129 82 F HN -0.119 nan 8.300 nan 0.000 0.500 83 K N 5.844 125.864 120.400 -0.635 0.000 2.367 83 K HA 0.605 4.931 4.320 0.009 0.000 0.263 83 K C -0.439 175.700 176.600 -0.768 0.000 1.000 83 K CA -0.841 55.123 56.287 -0.539 0.000 0.891 83 K CB 1.396 33.795 32.500 -0.169 0.000 1.117 83 K HN 0.792 nan 8.250 nan 0.000 0.443 84 A N 2.450 124.854 122.820 -0.694 0.000 2.498 84 A HA 0.612 4.938 4.320 0.009 0.000 0.239 84 A C 0.517 178.055 177.584 -0.077 0.000 1.068 84 A CA 0.734 52.572 52.037 -0.331 0.000 0.766 84 A CB 0.274 19.207 19.000 -0.111 0.000 1.003 84 A HN 0.870 nan 8.150 nan 0.000 0.497 85 G N -0.361 108.465 108.800 0.043 0.000 2.324 85 G HA2 0.446 4.411 3.960 0.009 0.000 0.293 85 G HA3 0.446 4.411 3.960 0.009 0.000 0.293 85 G C -0.835 173.931 174.900 -0.224 0.000 1.297 85 G CA -0.195 44.789 45.100 -0.193 0.000 0.853 85 G HN 0.856 nan 8.290 nan 0.000 0.535 86 T N 1.500 115.833 114.554 -0.367 0.000 2.781 86 T HA 0.617 4.973 4.350 0.009 0.000 0.305 86 T C -1.046 173.463 174.700 -0.318 0.000 1.001 86 T CA 0.243 62.228 62.100 -0.191 0.000 0.950 86 T CB -0.022 68.794 68.868 -0.086 0.000 0.955 86 T HN 0.348 nan 8.240 nan 0.000 0.471 87 Y N 1.787 122.109 120.300 0.037 0.000 2.587 87 Y HA 0.600 5.154 4.550 0.007 0.000 0.337 87 Y C 0.742 176.608 175.900 -0.056 0.000 1.065 87 Y CA -1.616 56.446 58.100 -0.064 0.000 1.126 87 Y CB 1.459 39.829 38.460 -0.150 0.000 1.279 87 Y HN 0.428 nan 8.280 nan 0.000 0.489 88 R N 0.981 121.480 120.500 -0.002 0.000 2.393 88 R HA 0.605 4.950 4.340 0.009 0.000 0.310 88 R C -2.052 174.153 176.300 -0.159 0.000 0.968 88 R CA -0.511 55.588 56.100 -0.001 0.000 0.867 88 R CB 0.818 31.112 30.300 -0.010 0.000 1.124 88 R HN 0.472 nan 8.270 nan 0.000 0.450 89 F N 1.968 121.945 119.950 0.045 0.000 2.402 89 F HA 0.214 4.746 4.527 0.009 0.000 0.355 89 F C 0.814 176.625 175.800 0.018 0.000 1.123 89 F CA -0.505 57.513 58.000 0.030 0.000 1.021 89 F CB 2.087 41.105 39.000 0.030 0.000 1.160 89 F HN 0.609 nan 8.300 nan 0.000 0.451 90 T N 0.769 115.400 114.554 0.129 0.000 2.899 90 T HA 0.210 4.565 4.350 0.009 0.000 0.295 90 T C -1.017 173.741 174.700 0.097 0.000 1.033 90 T CA -1.300 60.851 62.100 0.084 0.000 1.084 90 T CB 1.022 69.912 68.868 0.036 0.000 0.979 90 T HN 0.424 nan 8.240 nan 0.000 0.532 91 P HA -0.053 nan 4.420 nan 0.000 0.216 91 P C 0.532 177.860 177.300 0.046 0.000 1.150 91 P CA 1.037 64.169 63.100 0.053 0.000 0.837 91 P CB 0.217 31.939 31.700 0.037 0.000 0.786 95 V N 1.133 121.066 119.914 0.032 0.000 2.490 95 V HA -0.082 4.043 4.120 0.009 0.000 0.250 95 V C 2.908 179.015 176.094 0.022 0.000 1.061 95 V CA 2.252 64.572 62.300 0.034 0.000 1.064 95 V CB -1.091 30.745 31.823 0.022 0.000 0.670 95 V HN 0.974 nan 8.190 nan 0.000 0.461 96 R N 1.186 121.694 120.500 0.013 0.000 2.096 96 R HA -0.175 4.170 4.340 0.009 0.000 0.240 96 R C 1.302 177.599 176.300 -0.004 0.000 1.139 96 R CA 1.537 57.640 56.100 0.005 0.000 0.952 96 R CB -0.323 29.979 30.300 0.003 0.000 0.854 96 R HN 0.675 nan 8.270 nan 0.000 0.436 100 K N 0.828 121.197 120.400 -0.051 0.000 2.057 100 K HA -0.076 4.250 4.320 0.009 0.000 0.206 100 K C 2.030 178.565 176.600 -0.108 0.000 1.050 100 K CA 1.359 57.607 56.287 -0.066 0.000 0.935 100 K CB 0.210 32.679 32.500 -0.052 0.000 0.715 100 K HN 0.154 nan 8.250 nan 0.000 0.439 101 L N 0.713 121.840 121.223 -0.160 0.000 2.046 101 L HA -0.185 4.161 4.340 0.009 0.000 0.208 101 L C 1.904 178.506 176.870 -0.448 0.000 1.077 101 L CA 1.109 55.794 54.840 -0.258 0.000 0.747 101 L CB -0.145 41.703 42.059 -0.351 0.000 0.896 101 L HN 0.249 nan 8.230 nan 0.000 0.432 102 L N -0.462 120.524 121.223 -0.395 0.000 2.465 102 L HA -0.123 4.223 4.340 0.009 0.000 0.224 102 L C 2.227 179.015 176.870 -0.138 0.000 1.145 102 L CA 1.346 55.959 54.840 -0.379 0.000 0.834 102 L CB -0.430 41.641 42.059 0.021 0.000 0.944 102 L HN 0.252 nan 8.230 nan 0.000 0.451 103 E N -1.745 118.390 120.200 -0.108 0.000 2.251 103 E HA -0.057 4.298 4.350 0.009 0.000 0.194 103 E C 2.192 178.742 176.600 -0.084 0.000 0.964 103 E CA 0.845 57.189 56.400 -0.093 0.000 0.868 103 E CB 0.066 29.683 29.700 -0.137 0.000 0.828 103 E HN 0.485 nan 8.360 nan 0.000 0.481 104 S N 0.062 115.723 115.700 -0.066 0.000 2.399 104 S HA -0.066 4.410 4.470 0.009 0.000 0.231 104 S C 1.924 176.550 174.600 0.042 0.000 1.022 104 S CA 0.986 59.176 58.200 -0.017 0.000 0.983 104 S CB -0.341 62.851 63.200 -0.014 0.000 0.803 104 S HN 0.389 nan 8.310 nan 0.000 0.480 105 G N 1.125 110.016 108.800 0.152 0.000 2.184 105 G HA2 -0.298 3.667 3.960 0.009 0.000 0.264 105 G HA3 -0.298 3.667 3.960 0.009 0.000 0.264 105 G C 0.088 175.047 174.900 0.099 0.000 0.975 105 G CA 0.383 45.578 45.100 0.158 0.000 0.642 105 G HN 0.608 nan 8.290 nan 0.000 0.536 106 K N 1.762 122.250 120.400 0.146 0.000 2.081 106 K HA 0.269 4.595 4.320 0.009 0.000 0.230 106 K C 0.832 177.425 176.600 -0.010 0.000 1.199 106 K CA 0.072 56.388 56.287 0.048 0.000 1.130 106 K CB 0.133 32.656 32.500 0.037 0.000 1.386 106 K HN 0.619 nan 8.250 nan 0.000 0.280 107 E N 0.744 120.825 120.200 -0.199 0.000 2.405 107 E HA 0.204 4.559 4.350 0.009 0.000 0.253 107 E C -0.011 176.440 176.600 -0.248 0.000 1.257 107 E CA -0.651 55.508 56.400 -0.400 0.000 0.960 107 E CB 0.529 29.974 29.700 -0.424 0.000 1.077 107 E HN 0.455 nan 8.360 nan 0.000 0.512 108 A N 1.442 124.094 122.820 -0.280 0.000 2.450 108 A HA 0.061 4.386 4.320 0.009 0.000 0.255 108 A C -0.202 177.128 177.584 -0.423 0.000 1.096 108 A CA -0.325 51.501 52.037 -0.351 0.000 0.778 108 A CB 0.303 19.053 19.000 -0.417 0.000 1.031 108 A HN 0.352 nan 8.150 nan 0.000 0.494 109 Q N 1.279 120.818 119.800 -0.435 0.000 2.241 109 Q HA 0.484 4.830 4.340 0.009 0.000 0.254 109 Q C -1.466 174.177 176.000 -0.595 0.000 0.917 109 Q CA 0.170 55.762 55.803 -0.352 0.000 0.919 109 Q CB 1.521 30.147 28.738 -0.187 0.000 1.237 109 Q HN 0.617 nan 8.270 nan 0.000 0.434 110 F N 3.318 123.035 119.950 -0.388 0.000 2.469 110 F HA 0.406 4.938 4.527 0.009 0.000 0.332 110 F C -1.881 173.724 175.800 -0.326 0.000 1.103 110 F CA -2.200 55.519 58.000 -0.469 0.000 0.979 110 F CB 1.606 40.102 39.000 -0.839 0.000 1.137 110 F HN 0.306 nan 8.300 nan 0.000 0.463 111 P HA 0.389 nan 4.420 nan 0.000 0.288 111 P C -1.337 176.160 177.300 0.328 0.000 1.267 111 P CA -0.477 62.732 63.100 0.181 0.000 0.815 111 P CB 2.207 33.971 31.700 0.107 0.000 0.989 112 L N 3.553 124.985 121.223 0.348 0.000 2.446 112 L HA 0.392 4.738 4.340 0.009 0.000 0.268 112 L C -0.259 176.739 176.870 0.213 0.000 0.975 112 L CA -0.453 54.559 54.840 0.287 0.000 0.848 112 L CB 1.317 43.549 42.059 0.288 0.000 1.225 112 L HN 0.228 nan 8.230 nan 0.000 0.410 113 R N 6.187 126.771 120.500 0.140 0.000 2.220 113 R HA 0.461 4.807 4.340 0.009 0.000 0.340 113 R C -1.046 175.288 176.300 0.056 0.000 1.076 113 R CA -0.469 55.691 56.100 0.099 0.000 0.920 113 R CB 0.420 30.765 30.300 0.074 0.000 1.062 113 R HN 0.547 nan 8.270 nan 0.000 0.469 114 L N 4.228 125.456 121.223 0.008 0.000 2.255 114 L HA 0.320 4.665 4.340 0.009 0.000 0.289 114 L C -0.050 176.786 176.870 -0.057 0.000 1.046 114 L CA -0.860 53.838 54.840 -0.236 0.000 0.816 114 L CB 1.291 42.934 42.059 -0.694 0.000 1.197 114 L HN 0.245 nan 8.230 nan 0.000 0.427 115 V N 2.873 122.872 119.914 0.142 0.000 2.509 115 V HA 0.130 4.255 4.120 0.009 0.000 0.284 115 V C 0.435 176.650 176.094 0.200 0.000 1.047 115 V CA -0.899 61.484 62.300 0.138 0.000 0.952 115 V CB 1.445 33.338 31.823 0.117 0.000 0.988 115 V HN 0.810 nan 8.190 nan 0.000 0.469 116 E N 3.485 123.731 120.200 0.077 0.000 2.413 116 E HA 0.470 4.825 4.350 0.009 0.000 0.263 116 E C 0.428 177.057 176.600 0.049 0.000 1.015 116 E CA 0.345 56.773 56.400 0.047 0.000 0.916 116 E CB 0.603 30.271 29.700 -0.053 0.000 0.947 116 E HN 1.238 nan 8.360 nan 0.000 0.440 120 L N 1.704 122.707 121.223 -0.366 0.000 2.079 120 L HA -0.158 4.188 4.340 0.009 0.000 0.210 120 L C 2.046 178.757 176.870 -0.264 0.000 1.081 120 L CA 2.754 57.303 54.840 -0.485 0.000 0.752 120 L CB -0.435 41.272 42.059 -0.588 0.000 0.896 120 L HN 0.824 nan 8.230 nan 0.000 0.433 121 S N -1.552 114.155 115.700 0.011 0.000 2.399 121 S HA -0.194 4.282 4.470 0.009 0.000 0.231 121 S C 1.674 176.265 174.600 -0.014 0.000 1.022 121 S CA 1.183 59.435 58.200 0.086 0.000 0.983 121 S CB -0.813 62.468 63.200 0.133 0.000 0.803 121 S HN 0.552 nan 8.310 nan 0.000 0.480 122 D N 0.771 121.118 120.400 -0.087 0.000 2.117 122 D HA -0.051 4.595 4.640 0.009 0.000 0.198 122 D C 1.702 178.048 176.300 0.077 0.000 0.982 122 D CA 1.140 55.119 54.000 -0.035 0.000 0.828 122 D CB -0.377 40.381 40.800 -0.070 0.000 0.967 122 D HN 0.443 nan 8.370 nan 0.000 0.464 123 Y N 1.094 121.359 120.300 -0.060 0.000 2.200 123 Y HA -0.011 4.545 4.550 0.009 0.000 0.290 123 Y C 2.553 178.385 175.900 -0.113 0.000 1.137 123 Y CA 0.007 58.047 58.100 -0.100 0.000 1.163 123 Y CB -1.050 37.298 38.460 -0.185 0.000 0.988 123 Y HN -0.046 nan 8.280 nan 0.000 0.518 124 L N 0.082 121.325 121.223 0.032 0.000 2.083 124 L HA -0.230 4.116 4.340 0.009 0.000 0.209 124 L C 2.574 179.442 176.870 -0.004 0.000 1.083 124 L CA 1.634 56.464 54.840 -0.017 0.000 0.752 124 L CB -0.490 41.552 42.059 -0.028 0.000 0.899 124 L HN 0.138 nan 8.230 nan 0.000 0.433 125 K N 0.206 120.612 120.400 0.010 0.000 2.057 125 K HA -0.223 4.103 4.320 0.009 0.000 0.207 125 K C 2.076 178.681 176.600 0.008 0.000 1.049 125 K CA 1.467 57.755 56.287 0.002 0.000 0.931 125 K CB 0.004 32.508 32.500 0.008 0.000 0.714 125 K HN 0.369 nan 8.250 nan 0.000 0.440 126 Q N 0.386 120.207 119.800 0.035 0.000 2.170 126 Q HA -0.100 4.246 4.340 0.009 0.000 0.203 126 Q C 2.162 178.168 176.000 0.011 0.000 0.976 126 Q CA 1.229 57.054 55.803 0.037 0.000 0.858 126 Q CB 0.009 28.787 28.738 0.067 0.000 0.907 126 Q HN 0.332 nan 8.270 nan 0.000 0.433 127 L N 0.034 121.252 121.223 -0.008 0.000 2.156 127 L HA -0.126 4.220 4.340 0.009 0.000 0.208 127 L C 2.308 179.208 176.870 0.050 0.000 1.095 127 L CA 0.644 55.471 54.840 -0.022 0.000 0.770 127 L CB -0.165 41.866 42.059 -0.047 0.000 0.914 127 L HN 0.122 nan 8.230 nan 0.000 0.439 128 R N 0.310 120.806 120.500 -0.007 0.000 2.148 128 R HA -0.095 4.251 4.340 0.009 0.000 0.227 128 R C 1.395 177.643 176.300 -0.085 0.000 1.103 128 R CA 0.977 57.007 56.100 -0.117 0.000 0.983 128 R CB -0.222 29.994 30.300 -0.139 0.000 0.874 128 R HN 0.501 nan 8.270 nan 0.000 0.451 129 E N -0.175 120.013 120.200 -0.020 0.000 2.498 129 E HA 0.203 4.558 4.350 0.009 0.000 0.203 129 E C -0.224 176.381 176.600 0.008 0.000 1.013 129 E CA -0.265 56.127 56.400 -0.013 0.000 0.927 129 E CB 0.805 30.500 29.700 -0.009 0.000 1.012 129 E HN 0.130 nan 8.360 nan 0.000 0.482 130 A N 3.158 125.996 122.820 0.030 0.000 2.363 130 A HA 0.317 4.642 4.320 0.009 0.000 0.270 130 A C -2.237 175.335 177.584 -0.020 0.000 1.121 130 A CA -1.375 50.681 52.037 0.032 0.000 0.800 130 A CB -0.039 18.969 19.000 0.014 0.000 1.052 130 A HN -0.085 nan 8.150 nan 0.000 0.493 131 P HA 0.169 nan 4.420 nan 0.000 0.271 131 P C -0.792 176.259 177.300 -0.415 0.000 1.216 131 P CA 0.440 63.271 63.100 -0.447 0.000 0.771 131 P CB -0.070 31.267 31.700 -0.605 0.000 0.864 132 Y N -0.822 119.401 120.300 -0.127 0.000 4.177 132 Y HA -0.187 4.368 4.550 0.009 0.000 0.227 132 Y C 0.622 176.450 175.900 -0.119 0.000 1.154 132 Y CA -0.359 57.636 58.100 -0.175 0.000 1.887 132 Y CB -2.051 36.174 38.460 -0.392 0.000 1.594 132 Y HN 0.301 nan 8.280 nan 0.000 0.668 133 I N 1.697 122.188 120.570 -0.132 0.000 2.331 133 I HA 0.126 4.302 4.170 0.009 0.000 0.292 133 I C 0.616 176.380 176.117 -0.588 0.000 0.998 133 I CA -0.753 60.361 61.300 -0.311 0.000 1.267 133 I CB 1.509 39.312 38.000 -0.328 0.000 1.386 133 I HN 0.127 nan 8.210 nan 0.000 0.476 134 K N 6.784 126.957 120.400 -0.379 0.000 2.310 134 K HA 0.126 4.451 4.320 0.009 0.000 0.290 134 K C -0.354 176.035 176.600 -0.350 0.000 1.077 134 K CA -0.416 55.668 56.287 -0.337 0.000 0.922 134 K CB 0.276 32.691 32.500 -0.141 0.000 1.057 134 K HN 0.452 nan 8.250 nan 0.000 0.479 135 H N 3.914 122.963 119.070 -0.035 0.000 2.911 135 H HA 0.019 4.581 4.556 0.010 0.000 0.273 135 H C 0.951 176.262 175.328 -0.029 0.000 1.157 135 H CA -0.001 56.023 56.048 -0.040 0.000 1.402 135 H CB 0.705 30.444 29.762 -0.038 0.000 1.463 135 H HN 0.721 nan 8.280 nan 0.000 0.475 136 T N -0.021 114.561 114.554 0.047 0.000 3.015 136 T HA 0.134 4.490 4.350 0.009 0.000 0.250 136 T C 0.980 175.693 174.700 0.022 0.000 1.057 136 T CA -0.298 61.815 62.100 0.023 0.000 1.066 136 T CB 0.239 69.106 68.868 -0.003 0.000 0.959 136 T HN 0.217 nan 8.240 nan 0.000 0.488 137 L N 3.613 124.851 121.223 0.024 0.000 2.462 137 L HA 0.214 4.560 4.340 0.009 0.000 0.272 137 L C 1.989 178.867 176.870 0.014 0.000 1.166 137 L CA -0.371 54.477 54.840 0.013 0.000 0.880 137 L CB 0.736 42.799 42.059 0.007 0.000 1.142 137 L HN 0.344 nan 8.230 nan 0.000 0.473 138 S N 1.283 116.989 115.700 0.009 0.000 2.368 138 S HA -0.105 4.371 4.470 0.009 0.000 0.225 138 S C 0.277 174.878 174.600 0.002 0.000 1.030 138 S CA 1.040 59.244 58.200 0.006 0.000 0.999 138 S CB -0.361 62.842 63.200 0.005 0.000 0.844 138 S HN 0.847 nan 8.310 nan 0.000 0.459 139 D N -1.221 119.182 120.400 0.005 0.000 2.643 139 D HA 0.399 5.044 4.640 0.009 0.000 0.283 139 D C -1.395 174.913 176.300 0.013 0.000 1.242 139 D CA -0.814 53.188 54.000 0.003 0.000 0.863 139 D CB 0.048 40.849 40.800 0.002 0.000 1.382 139 D HN -0.174 nan 8.370 nan 0.000 0.444 140 D N -0.575 119.835 120.400 0.017 0.000 2.358 140 D HA 0.091 4.737 4.640 0.009 0.000 0.224 140 D C -0.230 176.131 176.300 0.101 0.000 1.123 140 D CA -0.086 53.938 54.000 0.039 0.000 0.833 140 D CB 0.186 40.999 40.800 0.023 0.000 0.946 140 D HN 0.206 nan 8.370 nan 0.000 0.505 141 K N 0.308 120.759 120.400 0.085 0.000 2.436 141 K HA -0.006 4.320 4.320 0.009 0.000 0.275 141 K C 0.730 177.470 176.600 0.232 0.000 0.999 141 K CA -0.264 56.094 56.287 0.119 0.000 0.980 141 K CB 0.803 33.336 32.500 0.056 0.000 0.919 141 K HN -0.039 nan 8.250 nan 0.000 0.484 142 Y N 1.083 121.390 120.300 0.011 0.000 2.333 142 Y HA -0.182 4.374 4.550 0.009 0.000 0.290 142 Y C 2.207 178.131 175.900 0.039 0.000 1.144 142 Y CA 1.028 59.151 58.100 0.038 0.000 1.228 142 Y CB -0.737 37.765 38.460 0.069 0.000 0.985 142 Y HN 0.764 nan 8.280 nan 0.000 0.542 143 A N -0.731 122.201 122.820 0.187 0.000 1.969 143 A HA -0.138 4.188 4.320 0.009 0.000 0.218 143 A C 2.318 179.940 177.584 0.063 0.000 1.169 143 A CA 1.985 54.083 52.037 0.102 0.000 0.635 143 A CB -0.990 18.052 19.000 0.071 0.000 0.810 143 A HN 0.398 nan 8.150 nan 0.000 0.445 144 T N -0.184 114.408 114.554 0.063 0.000 2.737 144 T HA -0.115 4.240 4.350 0.009 0.000 0.265 144 T C 1.889 176.603 174.700 0.024 0.000 1.038 144 T CA 1.637 63.759 62.100 0.036 0.000 1.144 144 T CB -0.506 68.382 68.868 0.034 0.000 0.866 144 T HN 0.160 nan 8.240 nan 0.000 0.434 145 V N 1.918 121.850 119.914 0.031 0.000 2.343 145 V HA -0.159 3.966 4.120 0.009 0.000 0.247 145 V C 2.936 179.033 176.094 0.004 0.000 1.051 145 V CA 1.640 63.943 62.300 0.004 0.000 1.036 145 V CB -1.294 30.508 31.823 -0.035 0.000 0.654 145 V HN 0.538 nan 8.190 nan 0.000 0.451 146 A N -0.313 122.517 122.820 0.016 0.000 1.933 146 A HA -0.283 4.042 4.320 0.009 0.000 0.218 146 A C 2.196 179.758 177.584 -0.036 0.000 1.175 146 A CA 2.134 54.162 52.037 -0.016 0.000 0.628 146 A CB -0.491 18.515 19.000 0.010 0.000 0.814 146 A HN 0.544 nan 8.150 nan 0.000 0.444 147 Q N -0.009 119.782 119.800 -0.016 0.000 2.046 147 Q HA 0.033 4.379 4.340 0.009 0.000 0.200 147 Q C 2.018 178.002 176.000 -0.026 0.000 0.975 147 Q CA 2.197 57.987 55.803 -0.022 0.000 0.836 147 Q CB -0.659 28.074 28.738 -0.009 0.000 0.896 147 Q HN 0.511 nan 8.270 nan 0.000 0.428 148 A N 0.028 122.837 122.820 -0.019 0.000 1.969 148 A HA -0.057 4.269 4.320 0.009 0.000 0.218 148 A C 1.986 179.554 177.584 -0.027 0.000 1.169 148 A CA 1.259 53.285 52.037 -0.019 0.000 0.635 148 A CB -0.560 18.433 19.000 -0.013 0.000 0.810 148 A HN 0.448 nan 8.150 nan 0.000 0.445 149 L N -1.140 120.059 121.223 -0.040 0.000 2.492 149 L HA 0.040 4.385 4.340 0.009 0.000 0.223 149 L C -0.005 176.815 176.870 -0.082 0.000 1.132 149 L CA 0.269 55.072 54.840 -0.063 0.000 0.850 149 L CB -0.432 41.562 42.059 -0.107 0.000 0.966 149 L HN 0.447 nan 8.230 nan 0.000 0.454 150 E N 1.081 121.236 120.200 -0.075 0.000 2.246 150 E HA -0.200 4.156 4.350 0.009 0.000 0.211 150 E C -0.492 176.045 176.600 -0.105 0.000 1.278 150 E CA -0.016 56.339 56.400 -0.075 0.000 0.694 150 E CB -1.620 28.048 29.700 -0.053 0.000 1.166 150 E HN 0.419 nan 8.360 nan 0.000 0.370 151 L N 0.532 121.670 121.223 -0.143 0.000 2.417 151 L HA 0.095 4.441 4.340 0.009 0.000 0.268 151 L C 1.775 178.542 176.870 -0.172 0.000 1.158 151 L CA -0.297 54.431 54.840 -0.186 0.000 0.819 151 L CB 0.444 42.357 42.059 -0.242 0.000 1.112 151 L HN 0.093 nan 8.230 nan 0.000 0.458 152 E N 0.791 120.869 120.200 -0.202 0.000 2.031 152 E HA -0.128 4.228 4.350 0.009 0.000 0.193 152 E C 0.431 176.868 176.600 -0.272 0.000 0.994 152 E CA 1.120 57.387 56.400 -0.222 0.000 0.800 152 E CB -0.038 29.511 29.700 -0.252 0.000 0.752 152 E HN 0.421 nan 8.360 nan 0.000 0.447 153 N N 0.248 118.719 118.700 -0.382 0.000 2.546 153 N HA 0.138 4.884 4.740 0.009 0.000 0.238 153 N C -2.303 173.059 175.510 -0.247 0.000 0.984 153 N CA -2.135 50.658 53.050 -0.428 0.000 0.935 153 N CB 1.194 39.140 38.487 -0.902 0.000 1.122 153 N HN -0.186 nan 8.380 nan 0.000 0.510 154 P HA 0.013 nan 4.420 nan 0.000 0.234 154 P C 0.447 177.782 177.300 0.058 0.000 1.167 154 P CA 0.812 63.888 63.100 -0.041 0.000 0.763 154 P CB 0.540 32.226 31.700 -0.023 0.000 0.835 155 E N -2.153 118.099 120.200 0.086 0.000 2.447 155 E HA -0.020 4.336 4.350 0.009 0.000 0.195 155 E C -0.039 176.800 176.600 0.398 0.000 1.028 155 E CA 0.391 56.927 56.400 0.226 0.000 0.876 155 E CB -0.098 29.729 29.700 0.212 0.000 0.885 155 E HN 0.370 nan 8.360 nan 0.000 0.500 156 W N 1.441 122.718 121.300 -0.039 0.000 1.978 156 W HA 0.350 5.016 4.660 0.009 0.000 0.373 156 W C 1.125 177.562 176.519 -0.136 0.000 0.813 156 W CA -0.838 56.455 57.345 -0.088 0.000 1.571 156 W CB -0.604 28.653 29.460 -0.339 0.000 1.746 156 W HN 0.007 nan 8.180 nan 0.000 0.302 157 I N -0.123 120.634 120.570 0.313 0.000 3.739 157 I HA 0.192 4.368 4.170 0.009 0.000 0.272 157 I C 0.685 177.072 176.117 0.451 0.000 1.167 157 I CA -0.015 61.454 61.300 0.282 0.000 1.386 157 I CB 0.290 38.416 38.000 0.210 0.000 1.490 157 I HN -0.206 nan 8.210 nan 0.000 0.452 158 E N 1.093 121.541 120.200 0.414 0.000 2.415 158 E HA 0.317 4.672 4.350 0.009 0.000 0.263 158 E C 0.720 177.498 176.600 0.297 0.000 0.995 158 E CA 1.177 57.788 56.400 0.352 0.000 0.915 158 E CB 0.372 30.277 29.700 0.342 0.000 0.951 158 E HN 0.585 nan 8.360 nan 0.000 0.449 159 G N 3.571 112.526 108.800 0.258 0.000 2.195 159 G HA2 -0.266 3.700 3.960 0.009 0.000 0.246 159 G HA3 -0.266 3.700 3.960 0.009 0.000 0.246 159 G C 0.124 175.021 174.900 -0.004 0.000 0.984 159 G CA 0.140 45.279 45.100 0.065 0.000 0.633 159 G HN 0.565 nan 8.290 nan 0.000 0.525 160 W N 0.385 121.734 121.300 0.083 0.000 2.824 160 W HA 0.725 5.391 4.660 0.009 0.000 0.435 160 W C -0.198 176.075 176.519 -0.410 0.000 0.765 160 W CA -0.785 56.485 57.345 -0.125 0.000 2.346 160 W CB -0.027 29.369 29.460 -0.107 0.000 1.275 160 W HN 0.074 nan 8.180 nan 0.000 0.831 161 F N 0.176 120.335 119.950 0.349 0.000 2.557 161 F HA 0.245 4.777 4.527 0.009 0.000 0.316 161 F C -0.190 175.818 175.800 0.346 0.000 1.141 161 F CA -1.624 56.578 58.000 0.336 0.000 0.922 161 F CB 0.950 40.138 39.000 0.313 0.000 1.194 161 F HN -0.117 nan 8.300 nan 0.000 0.443 162 W N 7.240 128.756 121.300 0.361 0.000 2.368 162 W HA 0.260 4.926 4.660 0.009 0.000 0.316 162 W C -2.704 174.081 176.519 0.443 0.000 1.375 162 W CA -1.661 55.903 57.345 0.365 0.000 1.261 162 W CB 1.228 30.950 29.460 0.437 0.000 1.298 162 W HN 0.261 nan 8.180 nan 0.000 0.539 163 P HA 0.219 nan 4.420 nan 0.000 0.287 163 P C -0.889 176.252 177.300 -0.264 0.000 1.281 163 P CA 0.226 63.238 63.100 -0.146 0.000 0.781 163 P CB 1.947 33.549 31.700 -0.162 0.000 0.903 164 D N 0.917 121.333 120.400 0.026 0.000 2.738 164 D HA 0.184 4.830 4.640 0.009 0.000 0.308 164 D C -0.982 175.297 176.300 -0.035 0.000 1.311 164 D CA -0.203 53.734 54.000 -0.104 0.000 0.799 164 D CB 1.401 42.024 40.800 -0.296 0.000 1.332 164 D HN 0.050 nan 8.370 nan 0.000 0.441 165 T N 1.464 115.962 114.554 -0.093 0.000 2.739 165 T HA 0.306 4.662 4.350 0.009 0.000 0.298 165 T C -0.083 174.578 174.700 -0.065 0.000 0.929 165 T CA -0.165 61.933 62.100 -0.004 0.000 1.014 165 T CB -0.124 68.744 68.868 0.000 0.000 0.914 165 T HN 0.111 nan 8.240 nan 0.000 0.509 169 T N 0.570 115.259 114.554 0.225 0.000 2.882 169 T HA 0.752 5.108 4.350 0.009 0.000 0.287 169 T C 0.660 175.499 174.700 0.232 0.000 1.014 169 T CA -0.178 62.024 62.100 0.170 0.000 1.049 169 T CB 1.207 70.110 68.868 0.058 0.000 1.001 169 T HN 1.362 nan 8.240 nan 0.000 0.525 170 A N 1.701 124.617 122.820 0.160 0.000 2.483 170 A HA 0.391 4.717 4.320 0.009 0.000 0.238 170 A C 1.198 178.808 177.584 0.044 0.000 1.070 170 A CA 0.083 52.124 52.037 0.007 0.000 0.770 170 A CB -0.993 17.892 19.000 -0.191 0.000 1.008 170 A HN 1.183 nan 8.150 nan 0.000 0.497 171 N N -0.916 117.816 118.700 0.053 0.000 2.863 171 N HA -0.145 4.600 4.740 0.009 0.000 0.245 171 N C 0.078 175.598 175.510 0.017 0.000 1.001 171 N CA 1.602 54.664 53.050 0.020 0.000 0.901 171 N CB -1.814 36.676 38.487 0.004 0.000 1.124 171 N HN 0.794 nan 8.380 nan 0.000 0.582 172 T N 0.998 115.592 114.554 0.067 0.000 2.928 172 T HA 0.231 4.587 4.350 0.009 0.000 0.305 172 T C 0.886 175.556 174.700 -0.050 0.000 1.035 172 T CA 0.641 62.766 62.100 0.042 0.000 1.145 172 T CB 0.538 69.486 68.868 0.132 0.000 0.963 172 T HN 0.368 nan 8.240 nan 0.000 0.545 173 T N 0.379 114.897 114.554 -0.060 0.000 2.868 173 T HA 0.145 4.500 4.350 0.009 0.000 0.292 173 T C 1.242 175.869 174.700 -0.122 0.000 1.028 173 T CA -0.709 61.336 62.100 -0.093 0.000 1.059 173 T CB 0.720 69.554 68.868 -0.058 0.000 0.991 173 T HN 0.600 nan 8.240 nan 0.000 0.531 174 D N 1.559 121.884 120.400 -0.126 0.000 2.123 174 D HA -0.162 4.484 4.640 0.009 0.000 0.196 174 D C 1.974 178.215 176.300 -0.099 0.000 0.992 174 D CA 1.076 55.005 54.000 -0.118 0.000 0.833 174 D CB -1.115 39.653 40.800 -0.054 0.000 0.954 174 D HN 0.369 nan 8.370 nan 0.000 0.455 175 V N 1.168 121.043 119.914 -0.064 0.000 2.343 175 V HA -0.209 3.916 4.120 0.009 0.000 0.247 175 V C 2.779 178.848 176.094 -0.042 0.000 1.051 175 V CA 1.968 64.242 62.300 -0.044 0.000 1.036 175 V CB -1.029 30.777 31.823 -0.027 0.000 0.654 175 V HN 0.426 nan 8.190 nan 0.000 0.451 176 A N -0.559 122.234 122.820 -0.046 0.000 1.969 176 A HA -0.139 4.186 4.320 0.009 0.000 0.218 176 A C 2.118 179.669 177.584 -0.056 0.000 1.169 176 A CA 1.739 53.757 52.037 -0.032 0.000 0.635 176 A CB -0.440 18.550 19.000 -0.016 0.000 0.810 176 A HN 0.435 nan 8.150 nan 0.000 0.445 177 L N -0.405 120.755 121.223 -0.104 0.000 2.072 177 L HA 0.036 4.382 4.340 0.009 0.000 0.205 177 L C 2.196 178.909 176.870 -0.262 0.000 1.079 177 L CA 1.438 56.168 54.840 -0.184 0.000 0.752 177 L CB -0.543 41.379 42.059 -0.229 0.000 0.906 177 L HN 0.381 nan 8.230 nan 0.000 0.436 178 L N -0.837 120.291 121.223 -0.159 0.000 2.141 178 L HA -0.210 4.136 4.340 0.009 0.000 0.209 178 L C 2.531 179.466 176.870 0.108 0.000 1.094 178 L CA 1.177 55.991 54.840 -0.043 0.000 0.763 178 L CB -0.479 41.568 42.059 -0.021 0.000 0.908 178 L HN 0.225 nan 8.230 nan 0.000 0.437 179 K N 0.013 120.436 120.400 0.039 0.000 2.097 179 K HA -0.170 4.156 4.320 0.009 0.000 0.206 179 K C 2.284 178.913 176.600 0.048 0.000 1.049 179 K CA 1.253 57.582 56.287 0.069 0.000 0.933 179 K CB 0.053 32.571 32.500 0.031 0.000 0.717 179 K HN 0.089 nan 8.250 nan 0.000 0.442 180 R N -0.304 120.164 120.500 -0.053 0.000 2.081 180 R HA -0.073 4.272 4.340 0.009 0.000 0.235 180 R C 2.178 178.374 176.300 -0.172 0.000 1.131 180 R CA 1.422 57.474 56.100 -0.080 0.000 0.960 180 R CB -0.217 30.018 30.300 -0.108 0.000 0.856 180 R HN 0.204 nan 8.270 nan 0.000 0.436 181 A N -0.292 122.293 122.820 -0.390 0.000 1.898 181 A HA -0.212 4.113 4.320 0.009 0.000 0.216 181 A C 1.907 179.625 177.584 0.224 0.000 1.181 181 A CA 1.755 53.683 52.037 -0.182 0.000 0.620 181 A CB -0.705 18.174 19.000 -0.202 0.000 0.819 181 A HN 0.430 nan 8.150 nan 0.000 0.442 182 H N 0.092 119.212 119.070 0.083 0.000 2.319 182 H HA -0.062 4.500 4.556 0.009 0.000 0.299 182 H C 1.976 177.319 175.328 0.025 0.000 1.092 182 H CA 2.264 58.252 56.048 -0.100 0.000 1.302 182 H CB -0.090 29.552 29.762 -0.201 0.000 1.373 182 H HN 0.417 nan 8.280 nan 0.000 0.497 183 K N 0.445 120.839 120.400 -0.009 0.000 2.057 183 K HA -0.114 4.212 4.320 0.009 0.000 0.207 183 K C 1.256 177.838 176.600 -0.030 0.000 1.049 183 K CA 0.723 56.980 56.287 -0.050 0.000 0.931 183 K CB -0.004 32.513 32.500 0.028 0.000 0.714 183 K HN 0.222 nan 8.250 nan 0.000 0.440 187 K N 1.444 121.842 120.400 -0.003 0.000 2.057 187 K HA -0.052 4.273 4.320 0.009 0.000 0.207 187 K C 2.133 178.727 176.600 -0.011 0.000 1.049 187 K CA 1.808 58.085 56.287 -0.018 0.000 0.931 187 K CB -0.255 32.204 32.500 -0.067 0.000 0.714 187 K HN 0.537 nan 8.250 nan 0.000 0.440 188 A N 0.969 123.770 122.820 -0.031 0.000 1.930 188 A HA -0.103 4.223 4.320 0.009 0.000 0.217 188 A C 2.369 179.995 177.584 0.070 0.000 1.175 188 A CA 1.294 53.338 52.037 0.012 0.000 0.627 188 A CB -0.518 18.526 19.000 0.074 0.000 0.815 188 A HN 0.073 nan 8.150 nan 0.000 0.443 189 V N 0.466 120.412 119.914 0.053 0.000 2.379 189 V HA -0.197 3.929 4.120 0.009 0.000 0.245 189 V C 2.100 178.265 176.094 0.118 0.000 1.044 189 V CA 2.227 64.537 62.300 0.017 0.000 1.036 189 V CB -0.804 30.929 31.823 -0.150 0.000 0.664 189 V HN 0.480 nan 8.190 nan 0.000 0.453 190 D N -0.290 120.189 120.400 0.132 0.000 2.149 190 D HA -0.158 4.487 4.640 0.009 0.000 0.198 190 D C 2.376 178.786 176.300 0.183 0.000 0.990 190 D CA 1.740 55.839 54.000 0.166 0.000 0.839 190 D CB -0.283 40.586 40.800 0.116 0.000 0.948 190 D HN 0.389 nan 8.370 nan 0.000 0.460 191 S N -0.532 115.242 115.700 0.124 0.000 2.387 191 S HA -0.051 4.425 4.470 0.009 0.000 0.226 191 S C 1.970 176.650 174.600 0.132 0.000 1.026 191 S CA 1.177 59.441 58.200 0.107 0.000 0.972 191 S CB -0.134 63.104 63.200 0.063 0.000 0.814 191 S HN 0.239 nan 8.310 nan 0.000 0.477 192 A N 1.408 124.315 122.820 0.146 0.000 1.898 192 A HA -0.048 4.278 4.320 0.009 0.000 0.216 192 A C 2.044 179.728 177.584 0.166 0.000 1.181 192 A CA 1.191 53.316 52.037 0.148 0.000 0.620 192 A CB -1.232 17.839 19.000 0.118 0.000 0.819 192 A HN 0.861 nan 8.150 nan 0.000 0.442 193 W N 0.879 122.185 121.300 0.010 0.000 2.333 193 W HA -0.155 4.510 4.660 0.010 0.000 0.316 193 W C 1.819 178.357 176.519 0.033 0.000 1.215 193 W CA 1.999 59.355 57.345 0.017 0.000 1.278 193 W CB -0.087 29.394 29.460 0.035 0.000 1.154 193 W HN 0.376 nan 8.180 nan 0.000 0.486 194 E N -0.407 119.892 120.200 0.166 0.000 2.150 194 E HA -0.097 4.259 4.350 0.009 0.000 0.193 194 E C 2.175 178.769 176.600 -0.010 0.000 0.985 194 E CA 1.470 57.902 56.400 0.052 0.000 0.814 194 E CB -0.820 28.952 29.700 0.120 0.000 0.752 194 E HN 0.349 nan 8.360 nan 0.000 0.466 195 G N 1.740 110.562 108.800 0.037 0.000 3.042 195 G HA2 -0.071 3.895 3.960 0.009 0.000 0.212 195 G HA3 -0.071 3.895 3.960 0.009 0.000 0.212 195 G C 0.757 175.701 174.900 0.074 0.000 1.166 195 G CA -0.384 44.760 45.100 0.073 0.000 0.767 195 G HN 0.133 nan 8.290 nan 0.000 0.546 196 R N 0.059 120.493 120.500 -0.112 0.000 2.784 196 R HA 0.526 4.871 4.340 0.009 0.000 0.266 196 R C 0.302 176.422 176.300 -0.300 0.000 1.044 196 R CA -0.015 55.879 56.100 -0.344 0.000 1.151 196 R CB 0.450 30.546 30.300 -0.340 0.000 1.037 196 R HN -0.047 nan 8.270 nan 0.000 0.478 197 A N 2.244 124.813 122.820 -0.418 0.000 2.466 197 A HA 0.086 4.412 4.320 0.009 0.000 0.238 197 A C -0.329 177.152 177.584 -0.173 0.000 1.074 197 A CA -0.245 51.680 52.037 -0.187 0.000 0.774 197 A CB 0.060 18.974 19.000 -0.143 0.000 1.015 197 A HN 0.899 nan 8.150 nan 0.000 0.498 198 D N 0.313 120.642 120.400 -0.117 0.000 2.304 198 D HA 0.412 5.057 4.640 0.009 0.000 0.247 198 D C 0.820 177.047 176.300 -0.121 0.000 1.089 198 D CA 0.366 54.294 54.000 -0.120 0.000 0.910 198 D CB 0.663 41.414 40.800 -0.083 0.000 1.199 198 D HN 1.461 nan 8.370 nan 0.000 0.426 199 G N 0.871 109.595 108.800 -0.127 0.000 2.176 199 G HA2 -0.229 3.736 3.960 0.009 0.000 0.252 199 G HA3 -0.229 3.736 3.960 0.009 0.000 0.252 199 G C -0.012 174.789 174.900 -0.164 0.000 1.024 199 G CA 0.063 45.090 45.100 -0.121 0.000 0.755 199 G HN 0.512 nan 8.290 nan 0.000 0.507 200 L N -0.075 121.014 121.223 -0.223 0.000 2.375 200 L HA 0.393 4.738 4.340 0.009 0.000 0.271 200 L C -0.663 175.978 176.870 -0.383 0.000 1.107 200 L CA -1.920 52.703 54.840 -0.362 0.000 0.806 200 L CB 1.129 42.927 42.059 -0.434 0.000 1.146 200 L HN -0.047 nan 8.230 nan 0.000 0.447 201 P HA 0.046 nan 4.420 nan 0.000 0.253 201 P C -0.757 176.461 177.300 -0.136 0.000 1.260 201 P CA 0.063 63.007 63.100 -0.260 0.000 0.800 201 P CB -0.055 31.522 31.700 -0.205 0.000 1.162 202 Y N 0.640 120.975 120.300 0.058 0.000 2.425 202 Y HA 0.129 4.685 4.550 0.010 0.000 0.331 202 Y C 1.835 177.876 175.900 0.236 0.000 1.157 202 Y CA -0.113 58.079 58.100 0.153 0.000 1.372 202 Y CB 0.325 38.951 38.460 0.276 0.000 1.253 202 Y HN -0.171 nan 8.280 nan 0.000 0.536 203 K N 0.705 121.320 120.400 0.359 0.000 2.128 203 K HA 0.037 4.362 4.320 0.009 0.000 0.202 203 K C -0.386 176.406 176.600 0.320 0.000 1.050 203 K CA 1.210 57.669 56.287 0.287 0.000 0.966 203 K CB 0.146 32.750 32.500 0.173 0.000 0.759 203 K HN 0.809 nan 8.250 nan 0.000 0.454 204 D N -1.613 118.884 120.400 0.162 0.000 2.636 204 D HA 0.195 4.841 4.640 0.009 0.000 0.275 204 D C -0.007 175.912 176.300 -0.635 0.000 1.130 204 D CA -0.896 52.999 54.000 -0.175 0.000 1.031 204 D CB 0.933 41.747 40.800 0.025 0.000 1.451 204 D HN -0.314 nan 8.370 nan 0.000 0.505 205 K N -0.736 119.112 120.400 -0.920 0.000 2.147 205 K HA -0.129 4.197 4.320 0.009 0.000 0.205 205 K C 1.404 177.737 176.600 -0.445 0.000 1.049 205 K CA 1.021 56.841 56.287 -0.779 0.000 0.936 205 K CB -0.235 32.011 32.500 -0.423 0.000 0.722 205 K HN 0.337 nan 8.250 nan 0.000 0.446 206 N N 1.226 119.540 118.700 -0.643 0.000 2.223 206 N HA -0.160 4.585 4.740 0.009 0.000 0.185 206 N C 1.509 176.730 175.510 -0.482 0.000 1.016 206 N CA 1.300 53.946 53.050 -0.674 0.000 0.863 206 N CB 0.171 37.642 38.487 -1.693 0.000 0.983 206 N HN 0.238 nan 8.380 nan 0.000 0.429 207 Q N -0.555 119.004 119.800 -0.401 0.000 2.123 207 Q HA -0.089 4.257 4.340 0.009 0.000 0.199 207 Q C 1.954 177.672 176.000 -0.470 0.000 0.966 207 Q CA 0.848 56.493 55.803 -0.264 0.000 0.845 207 Q CB -0.117 28.605 28.738 -0.027 0.000 0.907 207 Q HN 0.378 nan 8.270 nan 0.000 0.439 208 L N 0.305 121.142 121.223 -0.644 0.000 2.017 208 L HA -0.155 4.191 4.340 0.009 0.000 0.208 208 L C 2.116 178.679 176.870 -0.511 0.000 1.073 208 L CA 1.353 55.691 54.840 -0.836 0.000 0.745 208 L CB -0.351 41.467 42.059 -0.403 0.000 0.894 208 L HN -0.058 nan 8.230 nan 0.000 0.432 209 V N -0.669 118.956 119.914 -0.482 0.000 2.407 209 V HA -0.196 3.930 4.120 0.009 0.000 0.248 209 V C 1.591 177.471 176.094 -0.357 0.000 1.055 209 V CA 1.599 63.601 62.300 -0.497 0.000 1.049 209 V CB -1.168 30.158 31.823 -0.828 0.000 0.662 209 V HN 0.495 nan 8.190 nan 0.000 0.455 213 S N 0.653 116.262 115.700 -0.152 0.000 2.402 213 S HA 0.003 4.478 4.470 0.009 0.000 0.229 213 S C 1.816 176.338 174.600 -0.129 0.000 1.021 213 S CA 1.387 59.507 58.200 -0.134 0.000 0.974 213 S CB -0.644 62.464 63.200 -0.154 0.000 0.800 213 S HN 0.478 nan 8.310 nan 0.000 0.484 214 I N 1.232 121.699 120.570 -0.171 0.000 2.202 214 I HA -0.099 4.077 4.170 0.009 0.000 0.242 214 I C 2.345 178.353 176.117 -0.181 0.000 1.091 214 I CA 1.247 62.403 61.300 -0.240 0.000 1.368 214 I CB -0.356 37.406 38.000 -0.398 0.000 1.058 214 I HN 0.276 nan 8.210 nan 0.000 0.410 215 I N 0.616 121.128 120.570 -0.097 0.000 2.226 215 I HA -0.292 3.884 4.170 0.009 0.000 0.245 215 I C 2.570 178.700 176.117 0.021 0.000 1.100 215 I CA 1.314 62.638 61.300 0.040 0.000 1.374 215 I CB -0.307 37.733 38.000 0.066 0.000 1.057 215 I HN 0.215 nan 8.210 nan 0.000 0.413 216 E N 1.563 121.752 120.200 -0.019 0.000 2.085 216 E HA -0.217 4.139 4.350 0.009 0.000 0.194 216 E C 1.944 178.544 176.600 0.001 0.000 0.994 216 E CA 1.557 57.947 56.400 -0.016 0.000 0.801 216 E CB -0.002 29.676 29.700 -0.037 0.000 0.743 216 E HN 0.215 nan 8.360 nan 0.000 0.453 217 K N -0.262 120.135 120.400 -0.005 0.000 2.459 217 K HA -0.039 4.286 4.320 0.009 0.000 0.193 217 K C 1.417 178.049 176.600 0.054 0.000 1.030 217 K CA 0.774 57.070 56.287 0.015 0.000 1.026 217 K CB 0.321 32.818 32.500 -0.006 0.000 0.809 217 K HN 0.125 nan 8.250 nan 0.000 0.504 218 E N 0.236 120.483 120.200 0.078 0.000 2.330 218 E HA 0.027 4.383 4.350 0.009 0.000 0.200 218 E C -0.292 176.345 176.600 0.062 0.000 0.922 218 E CA 0.368 56.852 56.400 0.140 0.000 0.935 218 E CB 0.518 30.409 29.700 0.317 0.000 0.917 218 E HN -0.090 nan 8.360 nan 0.000 0.491 219 T N 0.759 115.330 114.554 0.029 0.000 2.799 219 T HA 0.328 4.684 4.350 0.009 0.000 0.296 219 T C 0.528 175.248 174.700 0.032 0.000 0.947 219 T CA 0.400 62.494 62.100 -0.010 0.000 1.141 219 T CB 1.421 70.287 68.868 -0.004 0.000 0.891 219 T HN 0.225 nan 8.240 nan 0.000 0.533 220 A N 3.831 126.688 122.820 0.063 0.000 2.127 220 A HA 0.501 4.827 4.320 0.009 0.000 0.204 220 A C 0.579 178.208 177.584 0.074 0.000 1.243 220 A CA 0.045 52.137 52.037 0.091 0.000 0.887 220 A CB 0.700 19.789 19.000 0.148 0.000 0.933 220 A HN 0.586 nan 8.150 nan 0.000 0.479 221 V N -0.071 119.890 119.914 0.078 0.000 2.531 221 V HA 0.521 4.647 4.120 0.009 0.000 0.301 221 V C 1.223 177.341 176.094 0.041 0.000 1.034 221 V CA -0.117 62.220 62.300 0.062 0.000 0.865 221 V CB 1.304 33.176 31.823 0.081 0.000 0.995 221 V HN 0.393 nan 8.190 nan 0.000 0.424 222 A N 3.442 126.279 122.820 0.027 0.000 1.972 222 A HA -0.101 4.224 4.320 0.009 0.000 0.219 222 A C 2.166 179.756 177.584 0.010 0.000 1.169 222 A CA 2.040 54.086 52.037 0.015 0.000 0.635 222 A CB -0.322 18.685 19.000 0.012 0.000 0.810 222 A HN 1.067 nan 8.150 nan 0.000 0.446 223 S N -0.611 115.098 115.700 0.015 0.000 2.522 223 S HA -0.016 4.460 4.470 0.009 0.000 0.227 223 S C 1.150 175.748 174.600 -0.003 0.000 0.986 223 S CA 1.041 59.245 58.200 0.007 0.000 0.929 223 S CB -0.150 63.058 63.200 0.013 0.000 0.769 223 S HN 0.686 nan 8.310 nan 0.000 0.529 224 E N 0.480 120.689 120.200 0.016 0.000 2.481 224 E HA 0.209 4.564 4.350 0.009 0.000 0.198 224 E C 1.883 178.463 176.600 -0.034 0.000 1.027 224 E CA -0.359 56.050 56.400 0.015 0.000 0.900 224 E CB 0.108 29.895 29.700 0.146 0.000 0.993 224 E HN 0.460 nan 8.360 nan 0.000 0.482 225 R N 1.334 121.817 120.500 -0.028 0.000 2.083 225 R HA -0.172 4.174 4.340 0.009 0.000 0.237 225 R C 1.044 177.328 176.300 -0.027 0.000 1.137 225 R CA 1.826 57.911 56.100 -0.025 0.000 0.951 225 R CB 0.077 30.374 30.300 -0.005 0.000 0.851 225 R HN 0.050 nan 8.270 nan 0.000 0.434 226 D N 0.097 120.475 120.400 -0.036 0.000 2.219 226 D HA -0.127 4.519 4.640 0.009 0.000 0.205 226 D C 1.841 178.101 176.300 -0.068 0.000 0.970 226 D CA 1.038 55.020 54.000 -0.029 0.000 0.851 226 D CB -0.020 40.765 40.800 -0.025 0.000 0.943 226 D HN 0.430 nan 8.370 nan 0.000 0.488 227 Q N -0.117 119.584 119.800 -0.167 0.000 2.212 227 Q HA -0.005 4.340 4.340 0.009 0.000 0.199 227 Q C 2.287 178.198 176.000 -0.149 0.000 0.950 227 Q CA 0.342 55.952 55.803 -0.321 0.000 0.863 227 Q CB 0.355 28.569 28.738 -0.872 0.000 0.944 227 Q HN 0.110 nan 8.270 nan 0.000 0.465 228 V N 1.164 121.030 119.914 -0.079 0.000 2.295 228 V HA -0.305 3.821 4.120 0.009 0.000 0.246 228 V C 2.324 178.431 176.094 0.022 0.000 1.049 228 V CA 1.946 64.154 62.300 -0.152 0.000 1.024 228 V CB -0.991 30.653 31.823 -0.299 0.000 0.648 228 V HN 0.403 nan 8.190 nan 0.000 0.447 229 A N -0.666 122.213 122.820 0.099 0.000 1.892 229 A HA -0.314 4.012 4.320 0.009 0.000 0.218 229 A C 2.563 180.232 177.584 0.141 0.000 1.188 229 A CA 2.619 54.762 52.037 0.176 0.000 0.631 229 A CB -1.019 18.046 19.000 0.108 0.000 0.822 229 A HN 0.495 nan 8.150 nan 0.000 0.447 230 S N -0.935 114.802 115.700 0.062 0.000 2.359 230 S HA -0.145 4.331 4.470 0.009 0.000 0.224 230 S C 1.925 176.560 174.600 0.058 0.000 1.035 230 S CA 1.672 59.897 58.200 0.041 0.000 1.018 230 S CB -0.560 62.645 63.200 0.008 0.000 0.876 230 S HN 0.326 nan 8.310 nan 0.000 0.448 231 V N 1.124 121.081 119.914 0.072 0.000 2.287 231 V HA -0.147 3.979 4.120 0.009 0.000 0.248 231 V C 2.155 178.222 176.094 -0.045 0.000 1.053 231 V CA 2.080 64.393 62.300 0.022 0.000 1.027 231 V CB -0.888 30.983 31.823 0.079 0.000 0.646 231 V HN 0.489 nan 8.190 nan 0.000 0.447 232 F N -0.395 119.621 119.950 0.110 0.000 2.146 232 F HA -0.062 4.471 4.527 0.010 0.000 0.298 232 F C 2.128 177.933 175.800 0.008 0.000 1.096 232 F CA 1.284 59.313 58.000 0.050 0.000 1.275 232 F CB -0.666 38.380 39.000 0.076 0.000 1.008 232 F HN 0.075 nan 8.300 nan 0.000 0.480 233 I N -0.400 120.283 120.570 0.189 0.000 2.353 233 I HA -0.257 3.918 4.170 0.009 0.000 0.248 233 I C 2.066 178.178 176.117 -0.009 0.000 1.119 233 I CA 0.744 62.076 61.300 0.054 0.000 1.417 233 I CB -0.491 37.515 38.000 0.011 0.000 1.078 233 I HN 0.048 nan 8.210 nan 0.000 0.421 234 N N 1.179 119.878 118.700 -0.002 0.000 2.036 234 N HA -0.182 4.563 4.740 0.009 0.000 0.195 234 N C 1.920 177.406 175.510 -0.039 0.000 1.037 234 N CA 1.439 54.471 53.050 -0.030 0.000 0.855 234 N CB -0.335 38.136 38.487 -0.026 0.000 1.033 234 N HN 0.286 nan 8.380 nan 0.000 0.423 235 R N 0.079 120.559 120.500 -0.033 0.000 2.081 235 R HA -0.096 4.250 4.340 0.009 0.000 0.235 235 R C 2.092 178.375 176.300 -0.027 0.000 1.131 235 R CA 0.816 56.887 56.100 -0.050 0.000 0.960 235 R CB -0.596 29.674 30.300 -0.050 0.000 0.856 235 R HN 0.172 nan 8.270 nan 0.000 0.436 236 L N 1.269 122.492 121.223 -0.001 0.000 2.046 236 L HA -0.164 4.181 4.340 0.009 0.000 0.208 236 L C 2.401 179.248 176.870 -0.039 0.000 1.077 236 L CA 1.712 56.545 54.840 -0.011 0.000 0.747 236 L CB -0.438 41.621 42.059 0.001 0.000 0.896 236 L HN 0.017 nan 8.230 nan 0.000 0.432 237 R N 0.004 120.470 120.500 -0.058 0.000 2.083 237 R HA -0.145 4.200 4.340 0.009 0.000 0.237 237 R C 2.183 178.455 176.300 -0.047 0.000 1.137 237 R CA 2.209 58.270 56.100 -0.065 0.000 0.951 237 R CB -0.408 29.846 30.300 -0.076 0.000 0.851 237 R HN 0.688 nan 8.270 nan 0.000 0.434 238 I N -2.842 117.703 120.570 -0.043 0.000 3.883 238 I HA 0.331 4.507 4.170 0.009 0.000 0.326 238 I C 0.621 176.719 176.117 -0.031 0.000 1.283 238 I CA 0.378 61.656 61.300 -0.036 0.000 1.161 238 I CB 0.403 38.381 38.000 -0.036 0.000 1.012 238 I HN 0.255 nan 8.210 nan 0.000 0.421 242 L N 1.679 122.848 121.223 -0.090 0.000 2.217 242 L HA -0.029 4.317 4.340 0.009 0.000 0.211 242 L C 0.265 177.075 176.870 -0.100 0.000 1.107 242 L CA 0.800 55.635 54.840 -0.008 0.000 0.783 242 L CB -0.273 41.790 42.059 0.008 0.000 0.919 242 L HN 0.717 nan 8.230 nan 0.000 0.442 243 Q N 0.524 120.097 119.800 -0.379 0.000 2.443 243 Q HA -0.220 4.126 4.340 0.009 0.000 0.337 243 Q C 0.231 175.925 176.000 -0.510 0.000 1.401 243 Q CA 0.749 55.973 55.803 -0.965 0.000 0.943 243 Q CB -1.832 26.361 28.738 -0.908 0.000 1.177 243 Q HN 0.421 nan 8.270 nan 0.000 0.394 244 T N -1.771 112.683 114.554 -0.167 0.000 2.786 244 T HA 0.278 4.634 4.350 0.009 0.000 0.283 244 T C 0.673 175.483 174.700 0.183 0.000 0.992 244 T CA -0.827 61.318 62.100 0.075 0.000 0.954 244 T CB 1.218 70.078 68.868 -0.014 0.000 0.934 244 T HN 0.111 nan 8.240 nan 0.000 0.440 245 D N 4.830 125.380 120.400 0.249 0.000 2.117 245 D HA 0.004 4.649 4.640 0.009 0.000 0.197 245 D C -0.849 175.509 176.300 0.096 0.000 0.987 245 D CA 0.956 55.087 54.000 0.218 0.000 0.829 245 D CB -1.058 39.849 40.800 0.178 0.000 0.961 245 D HN 0.504 nan 8.370 nan 0.000 0.460 246 P HA -0.144 nan 4.420 nan 0.000 0.217 246 P C 1.478 178.786 177.300 0.013 0.000 1.148 246 P CA 2.069 65.171 63.100 0.004 0.000 0.828 246 P CB -0.230 31.473 31.700 0.005 0.000 0.783 247 T N -4.089 110.492 114.554 0.045 0.000 2.951 247 T HA -0.054 4.301 4.350 0.009 0.000 0.268 247 T C 1.738 176.523 174.700 0.142 0.000 1.073 247 T CA 0.879 63.036 62.100 0.095 0.000 1.134 247 T CB -1.325 67.594 68.868 0.084 0.000 0.884 247 T HN -0.108 nan 8.240 nan 0.000 0.479 248 V N 1.447 121.432 119.914 0.119 0.000 2.307 248 V HA -0.028 4.098 4.120 0.009 0.000 0.245 248 V C 2.662 178.761 176.094 0.009 0.000 1.045 248 V CA 1.373 63.733 62.300 0.099 0.000 1.024 248 V CB -0.673 31.206 31.823 0.093 0.000 0.651 248 V HN 0.463 nan 8.190 nan 0.000 0.449 249 I N -0.912 119.603 120.570 -0.093 0.000 2.127 249 I HA -0.334 3.841 4.170 0.009 0.000 0.241 249 I C 2.450 178.424 176.117 -0.239 0.000 1.075 249 I CA 2.310 63.415 61.300 -0.325 0.000 1.334 249 I CB -0.529 37.122 38.000 -0.582 0.000 1.040 249 I HN 0.282 nan 8.210 nan 0.000 0.405 250 Y N 1.551 121.699 120.300 -0.253 0.000 2.151 250 Y HA -0.161 4.395 4.550 0.009 0.000 0.284 250 Y C 1.871 177.573 175.900 -0.330 0.000 1.166 250 Y CA 1.165 59.085 58.100 -0.300 0.000 1.163 250 Y CB -0.742 37.513 38.460 -0.342 0.000 0.974 250 Y HN 0.113 nan 8.280 nan 0.000 0.511 254 E N 0.506 120.652 120.200 -0.090 0.000 2.502 254 E HA 0.150 4.505 4.350 0.009 0.000 0.194 254 E C 1.804 178.395 176.600 -0.015 0.000 1.062 254 E CA -0.024 56.347 56.400 -0.048 0.000 0.867 254 E CB 0.131 29.792 29.700 -0.065 0.000 0.888 254 E HN 0.356 nan 8.360 nan 0.000 0.510 255 R N 0.171 120.670 120.500 -0.003 0.000 2.280 255 R HA -0.039 4.307 4.340 0.009 0.000 0.207 255 R C 0.013 176.343 176.300 0.049 0.000 1.043 255 R CA 0.269 56.376 56.100 0.012 0.000 1.006 255 R CB -0.179 30.128 30.300 0.011 0.000 0.885 255 R HN 0.215 nan 8.270 nan 0.000 0.467 256 Y N 3.344 123.609 120.300 -0.058 0.000 2.584 256 Y HA -0.004 4.551 4.550 0.009 0.000 0.351 256 Y C 1.055 176.931 175.900 -0.041 0.000 1.030 256 Y CA -0.756 57.316 58.100 -0.047 0.000 1.332 256 Y CB -0.190 38.238 38.460 -0.054 0.000 1.148 256 Y HN 0.113 nan 8.280 nan 0.000 0.528 257 N N 3.310 121.770 118.700 -0.401 0.000 2.457 257 N HA 0.068 4.813 4.740 0.009 0.000 0.180 257 N C 1.097 176.283 175.510 -0.539 0.000 1.050 257 N CA 0.686 53.517 53.050 -0.364 0.000 0.906 257 N CB 0.286 38.647 38.487 -0.209 0.000 0.968 257 N HN 0.844 nan 8.380 nan 0.000 0.445 258 G N 0.276 108.413 108.800 -1.105 0.000 2.273 258 G HA2 -0.137 3.829 3.960 0.009 0.000 0.162 258 G HA3 -0.137 3.829 3.960 0.009 0.000 0.162 258 G C -0.330 174.281 174.900 -0.482 0.000 1.006 258 G CA -0.531 44.078 45.100 -0.818 0.000 0.704 258 G HN 0.270 nan 8.290 nan 0.000 0.487 259 K N -0.315 119.818 120.400 -0.446 0.000 2.371 259 K HA 0.774 5.100 4.320 0.009 0.000 0.251 259 K C -1.496 175.136 176.600 0.054 0.000 0.934 259 K CA -0.972 55.254 56.287 -0.101 0.000 0.798 259 K CB 2.773 35.221 32.500 -0.087 0.000 1.204 259 K HN 0.145 nan 8.250 nan 0.000 0.427 260 L N 1.745 123.044 121.223 0.125 0.000 2.406 260 L HA 0.435 4.781 4.340 0.009 0.000 0.272 260 L C -0.718 176.185 176.870 0.054 0.000 0.980 260 L CA 0.070 54.993 54.840 0.138 0.000 0.831 260 L CB 1.681 43.849 42.059 0.181 0.000 1.253 260 L HN 0.809 nan 8.230 nan 0.000 0.406 261 S N 3.496 119.210 115.700 0.024 0.000 2.798 261 S HA 0.590 5.066 4.470 0.009 0.000 0.312 261 S C 0.837 175.417 174.600 -0.035 0.000 1.122 261 S CA -0.589 57.609 58.200 -0.003 0.000 0.949 261 S CB 1.595 64.794 63.200 -0.002 0.000 1.235 261 S HN 0.656 nan 8.310 nan 0.000 0.552 262 R N 0.372 120.850 120.500 -0.036 0.000 2.115 262 R HA 0.172 4.517 4.340 0.009 0.000 0.230 262 R C 2.240 178.508 176.300 -0.053 0.000 1.111 262 R CA 1.867 57.933 56.100 -0.056 0.000 0.976 262 R CB -1.410 28.872 30.300 -0.031 0.000 0.870 262 R HN 0.796 nan 8.270 nan 0.000 0.445 263 A N 0.529 123.331 122.820 -0.030 0.000 1.933 263 A HA -0.143 4.182 4.320 0.009 0.000 0.218 263 A C 1.583 179.154 177.584 -0.022 0.000 1.175 263 A CA 1.814 53.839 52.037 -0.020 0.000 0.628 263 A CB -0.507 18.488 19.000 -0.009 0.000 0.814 263 A HN 0.366 nan 8.150 nan 0.000 0.444 264 D N 0.323 120.710 120.400 -0.023 0.000 2.117 264 D HA -0.114 4.532 4.640 0.009 0.000 0.197 264 D C 1.921 178.189 176.300 -0.053 0.000 0.987 264 D CA 1.091 55.082 54.000 -0.014 0.000 0.829 264 D CB -0.420 40.389 40.800 0.015 0.000 0.961 264 D HN 0.467 nan 8.370 nan 0.000 0.460 265 L N 0.614 121.757 121.223 -0.132 0.000 2.191 265 L HA -0.113 4.232 4.340 0.009 0.000 0.212 265 L C 1.937 178.714 176.870 -0.155 0.000 1.103 265 L CA 1.096 55.766 54.840 -0.284 0.000 0.769 265 L CB -0.277 41.467 42.059 -0.523 0.000 0.908 265 L HN -0.007 nan 8.230 nan 0.000 0.438 266 E N -1.054 119.102 120.200 -0.074 0.000 2.472 266 E HA 0.043 4.398 4.350 0.009 0.000 0.196 266 E C 0.099 176.706 176.600 0.011 0.000 1.033 266 E CA -0.064 56.327 56.400 -0.015 0.000 0.886 266 E CB 0.431 30.125 29.700 -0.010 0.000 0.944 266 E HN 0.289 nan 8.360 nan 0.000 0.492 267 T N 3.867 118.426 114.554 0.009 0.000 2.729 267 T HA 0.196 4.552 4.350 0.009 0.000 0.296 267 T C -2.470 172.255 174.700 0.042 0.000 0.928 267 T CA -1.502 60.612 62.100 0.023 0.000 1.045 267 T CB 1.000 69.879 68.868 0.020 0.000 0.902 267 T HN -0.079 nan 8.240 nan 0.000 0.500 268 P HA 0.274 nan 4.420 nan 0.000 0.271 268 P C -0.078 177.260 177.300 0.063 0.000 1.220 268 P CA -0.258 62.876 63.100 0.057 0.000 0.768 268 P CB 0.508 32.236 31.700 0.046 0.000 0.848 269 T N -1.381 113.224 114.554 0.084 0.000 2.838 269 T HA 0.625 4.980 4.350 0.009 0.000 0.292 269 T C 1.059 175.823 174.700 0.106 0.000 1.113 269 T CA -0.418 61.745 62.100 0.104 0.000 1.008 269 T CB 1.295 70.247 68.868 0.141 0.000 1.259 269 T HN 0.110 nan 8.240 nan 0.000 0.520 270 A N -0.432 122.458 122.820 0.116 0.000 2.019 270 A HA 0.055 4.380 4.320 0.009 0.000 0.219 270 A C 1.563 179.095 177.584 -0.086 0.000 1.164 270 A CA 1.137 53.179 52.037 0.009 0.000 0.644 270 A CB -1.179 17.808 19.000 -0.021 0.000 0.805 270 A HN 0.849 nan 8.150 nan 0.000 0.449 271 Y N -1.001 119.335 120.300 0.061 0.000 2.478 271 Y HA 0.150 4.705 4.550 0.009 0.000 0.261 271 Y C 0.939 176.870 175.900 0.052 0.000 1.127 271 Y CA -0.167 57.967 58.100 0.056 0.000 1.288 271 Y CB 0.221 38.746 38.460 0.108 0.000 1.084 271 Y HN 0.236 nan 8.280 nan 0.000 0.530 272 N N 1.205 120.016 118.700 0.186 0.000 2.400 272 N HA -0.045 4.700 4.740 0.009 0.000 0.267 272 N C 0.733 176.328 175.510 0.142 0.000 1.208 272 N CA 0.424 53.578 53.050 0.174 0.000 0.951 272 N CB 0.655 39.234 38.487 0.153 0.000 1.227 272 N HN 0.245 nan 8.380 nan 0.000 0.488 273 T N 0.670 115.301 114.554 0.129 0.000 3.215 273 T HA 0.005 4.360 4.350 0.009 0.000 0.254 273 T C 1.122 175.800 174.700 -0.035 0.000 1.149 273 T CA 0.599 62.712 62.100 0.021 0.000 1.042 273 T CB -0.465 68.371 68.868 -0.054 0.000 0.966 273 T HN 0.472 nan 8.240 nan 0.000 0.534 274 Y N 1.611 121.928 120.300 0.028 0.000 2.510 274 Y HA 0.118 4.674 4.550 0.009 0.000 0.273 274 Y C 2.865 178.778 175.900 0.023 0.000 1.119 274 Y CA 0.767 58.883 58.100 0.026 0.000 1.286 274 Y CB 0.390 38.869 38.460 0.032 0.000 1.061 274 Y HN 0.472 nan 8.280 nan 0.000 0.542 275 T N -2.092 112.559 114.554 0.161 0.000 3.026 275 T HA 0.171 4.527 4.350 0.009 0.000 0.245 275 T C 0.653 175.385 174.700 0.054 0.000 1.004 275 T CA -0.094 62.064 62.100 0.097 0.000 1.069 275 T CB -0.693 68.228 68.868 0.088 0.000 1.005 275 T HN 0.171 nan 8.240 nan 0.000 0.472 276 I N 1.570 122.165 120.570 0.042 0.000 2.612 276 I HA 0.624 4.799 4.170 0.009 0.000 0.295 276 I C -0.823 175.293 176.117 -0.002 0.000 1.011 276 I CA -0.785 60.523 61.300 0.013 0.000 1.326 276 I CB 1.434 39.431 38.000 -0.004 0.000 1.427 276 I HN -0.150 nan 8.210 nan 0.000 0.537 277 T N 4.012 118.562 114.554 -0.008 0.000 2.875 277 T HA 0.654 5.009 4.350 0.009 0.000 0.284 277 T C 0.291 174.980 174.700 -0.019 0.000 0.995 277 T CA 0.502 62.593 62.100 -0.015 0.000 1.060 277 T CB 1.131 69.993 68.868 -0.010 0.000 0.967 277 T HN 1.342 nan 8.240 nan 0.000 0.476 278 G N 1.792 110.580 108.800 -0.021 0.000 2.681 278 G HA2 -0.154 3.811 3.960 0.009 0.000 0.220 278 G HA3 -0.154 3.811 3.960 0.009 0.000 0.220 278 G C -0.717 174.165 174.900 -0.030 0.000 1.353 278 G CA -0.952 44.138 45.100 -0.017 0.000 0.872 278 G HN 0.806 nan 8.290 nan 0.000 0.557 279 L N 2.624 123.830 121.223 -0.028 0.000 2.417 279 L HA 0.369 4.714 4.340 0.009 0.000 0.268 279 L C -0.935 175.875 176.870 -0.100 0.000 1.158 279 L CA -1.474 53.332 54.840 -0.056 0.000 0.819 279 L CB 0.652 42.690 42.059 -0.035 0.000 1.112 279 L HN 0.553 nan 8.230 nan 0.000 0.458 280 P HA 0.067 nan 4.420 nan 0.000 0.271 280 P C -2.266 174.837 177.300 -0.328 0.000 1.244 280 P CA -1.155 61.773 63.100 -0.286 0.000 0.793 280 P CB -0.203 31.345 31.700 -0.253 0.000 0.984 281 P HA 0.093 nan 4.420 nan 0.000 0.242 281 P C 0.517 177.731 177.300 -0.143 0.000 1.197 281 P CA 0.784 63.727 63.100 -0.263 0.000 0.765 281 P CB -0.042 31.519 31.700 -0.231 0.000 0.936 282 G N -1.237 107.487 108.800 -0.127 0.000 2.559 282 G HA2 0.524 4.490 3.960 0.009 0.000 0.291 282 G HA3 0.524 4.490 3.960 0.009 0.000 0.291 282 G C -1.418 173.493 174.900 0.018 0.000 1.424 282 G CA -0.220 44.892 45.100 0.020 0.000 0.786 282 G HN 0.125 nan 8.290 nan 0.000 0.485 283 A N -0.658 122.137 122.820 -0.041 0.000 2.386 283 A HA 0.597 4.923 4.320 0.009 0.000 0.246 283 A C 1.315 178.708 177.584 -0.318 0.000 1.089 283 A CA 0.323 52.274 52.037 -0.143 0.000 0.790 283 A CB 0.032 18.948 19.000 -0.139 0.000 1.042 283 A HN 1.535 nan 8.150 nan 0.000 0.497 284 I N -3.545 116.795 120.570 -0.384 0.000 4.139 284 I HA 0.620 4.795 4.170 0.009 0.000 0.335 284 I C 0.484 176.452 176.117 -0.248 0.000 1.327 284 I CA 0.503 61.384 61.300 -0.697 0.000 1.112 284 I CB 0.091 37.838 38.000 -0.422 0.000 1.058 284 I HN 0.651 nan 8.210 nan 0.000 0.396 285 A N 0.494 123.236 122.820 -0.130 0.000 2.536 285 A HA 0.662 4.987 4.320 0.009 0.000 0.293 285 A C -0.703 176.859 177.584 -0.038 0.000 1.119 285 A CA -0.441 51.570 52.037 -0.043 0.000 0.654 285 A CB 0.672 19.651 19.000 -0.035 0.000 1.291 285 A HN 0.034 nan 8.150 nan 0.000 0.439 286 T N 3.601 118.147 114.554 -0.014 0.000 2.729 286 T HA 0.551 4.907 4.350 0.009 0.000 0.296 286 T C -2.503 172.190 174.700 -0.013 0.000 0.928 286 T CA -0.648 61.475 62.100 0.038 0.000 1.045 286 T CB 0.669 69.645 68.868 0.181 0.000 0.902 286 T HN 0.463 nan 8.240 nan 0.000 0.500 287 P HA 0.298 nan 4.420 nan 0.000 0.274 287 P C 0.308 177.535 177.300 -0.121 0.000 1.231 287 P CA -0.310 62.736 63.100 -0.090 0.000 0.790 287 P CB 0.807 32.434 31.700 -0.122 0.000 0.951 288 G N 0.500 109.223 108.800 -0.127 0.000 2.557 288 G HA2 0.384 4.350 3.960 0.009 0.000 0.292 288 G HA3 0.384 4.350 3.960 0.009 0.000 0.292 288 G C 1.126 175.924 174.900 -0.170 0.000 1.237 288 G CA -0.122 44.856 45.100 -0.204 0.000 0.978 288 G HN 0.448 nan 8.290 nan 0.000 0.498 289 A N -0.285 122.418 122.820 -0.196 0.000 2.019 289 A HA -0.059 4.267 4.320 0.009 0.000 0.219 289 A C 1.989 179.582 177.584 0.014 0.000 1.164 289 A CA 2.275 54.302 52.037 -0.016 0.000 0.644 289 A CB -0.528 18.531 19.000 0.098 0.000 0.805 289 A HN 0.695 nan 8.150 nan 0.000 0.449 290 D N -0.124 120.266 120.400 -0.017 0.000 2.097 290 D HA -0.110 4.535 4.640 0.009 0.000 0.195 290 D C 1.812 178.116 176.300 0.007 0.000 0.989 290 D CA 1.873 55.873 54.000 0.001 0.000 0.827 290 D CB -0.902 39.892 40.800 -0.009 0.000 0.966 290 D HN 0.297 nan 8.370 nan 0.000 0.456 291 S N -0.175 115.517 115.700 -0.013 0.000 2.371 291 S HA -0.009 4.467 4.470 0.009 0.000 0.224 291 S C 1.780 176.375 174.600 -0.008 0.000 1.029 291 S CA 0.412 58.606 58.200 -0.010 0.000 0.978 291 S CB -0.414 62.767 63.200 -0.032 0.000 0.833 291 S HN 0.213 nan 8.310 nan 0.000 0.466 292 L N 2.239 123.450 121.223 -0.019 0.000 2.079 292 L HA -0.042 4.304 4.340 0.009 0.000 0.210 292 L C 2.160 179.054 176.870 0.040 0.000 1.081 292 L CA 1.778 56.610 54.840 -0.014 0.000 0.752 292 L CB -0.401 41.657 42.059 -0.003 0.000 0.896 292 L HN 0.145 nan 8.230 nan 0.000 0.433 293 K N -0.834 119.610 120.400 0.072 0.000 2.025 293 K HA -0.119 4.206 4.320 0.009 0.000 0.207 293 K C 1.979 178.661 176.600 0.137 0.000 1.049 293 K CA 1.187 57.552 56.287 0.129 0.000 0.933 293 K CB -0.208 32.355 32.500 0.104 0.000 0.714 293 K HN 0.421 nan 8.250 nan 0.000 0.438 294 A N 0.874 123.746 122.820 0.085 0.000 2.019 294 A HA -0.061 4.264 4.320 0.009 0.000 0.219 294 A C 2.176 179.812 177.584 0.086 0.000 1.164 294 A CA 1.697 53.782 52.037 0.080 0.000 0.644 294 A CB -0.498 18.535 19.000 0.054 0.000 0.805 294 A HN 0.466 nan 8.150 nan 0.000 0.449 295 A N -0.756 122.107 122.820 0.073 0.000 2.016 295 A HA 0.365 4.691 4.320 0.009 0.000 0.217 295 A C 2.240 179.903 177.584 0.132 0.000 1.162 295 A CA 1.556 53.655 52.037 0.103 0.000 0.662 295 A CB -0.470 18.536 19.000 0.010 0.000 0.812 295 A HN 0.916 nan 8.150 nan 0.000 0.450 296 A N -1.922 120.919 122.820 0.034 0.000 2.063 296 A HA 0.179 4.505 4.320 0.009 0.000 0.211 296 A C 0.881 178.186 177.584 -0.465 0.000 1.177 296 A CA 0.308 52.260 52.037 -0.142 0.000 0.759 296 A CB -0.035 18.881 19.000 -0.141 0.000 0.857 296 A HN 0.518 nan 8.150 nan 0.000 0.468 297 H N 0.335 119.429 119.070 0.041 0.000 2.429 297 H HA 0.250 4.811 4.556 0.009 0.000 0.231 297 H C -2.856 172.479 175.328 0.011 0.000 1.416 297 H CA -1.633 54.423 56.048 0.014 0.000 1.443 297 H CB 0.367 30.132 29.762 0.004 0.000 1.591 297 H HN 0.358 nan 8.280 nan 0.000 0.507 298 P HA 0.148 nan 4.420 nan 0.000 0.274 298 P C 0.239 177.553 177.300 0.023 0.000 1.237 298 P CA -0.420 62.707 63.100 0.045 0.000 0.793 298 P CB 1.189 32.908 31.700 0.032 0.000 0.977 299 A N 2.506 125.324 122.820 -0.004 0.000 2.498 299 A HA 0.070 4.396 4.320 0.009 0.000 0.239 299 A C 0.469 178.027 177.584 -0.043 0.000 1.068 299 A CA -0.103 51.917 52.037 -0.029 0.000 0.766 299 A CB -0.391 18.575 19.000 -0.058 0.000 1.003 299 A HN 0.410 nan 8.150 nan 0.000 0.497 300 K N 2.265 122.633 120.400 -0.052 0.000 2.220 300 K HA 0.241 4.567 4.320 0.009 0.000 0.283 300 K C 0.118 176.649 176.600 -0.115 0.000 1.098 300 K CA 0.254 56.499 56.287 -0.071 0.000 0.928 300 K CB 0.046 32.511 32.500 -0.059 0.000 1.214 300 K HN 0.860 nan 8.250 nan 0.000 0.442 301 T N -1.154 113.313 114.554 -0.145 0.000 2.901 301 T HA 0.455 4.811 4.350 0.009 0.000 0.293 301 T C -2.383 172.149 174.700 -0.279 0.000 1.084 301 T CA -1.721 60.209 62.100 -0.283 0.000 1.008 301 T CB 2.030 70.700 68.868 -0.330 0.000 1.170 301 T HN 0.178 nan 8.240 nan 0.000 0.509 302 P HA 0.261 nan 4.420 nan 0.000 0.258 302 P C -0.858 176.359 177.300 -0.138 0.000 1.416 302 P CA -0.358 62.597 63.100 -0.242 0.000 0.927 302 P CB -0.452 31.123 31.700 -0.209 0.000 1.444 303 Y N 0.335 120.655 120.300 0.033 0.000 2.309 303 Y HA 0.233 4.789 4.550 0.009 0.000 0.327 303 Y C 1.735 177.657 175.900 0.037 0.000 1.172 303 Y CA -0.279 57.878 58.100 0.094 0.000 1.280 303 Y CB 0.833 39.403 38.460 0.183 0.000 1.234 303 Y HN -0.204 nan 8.280 nan 0.000 0.512 304 L N 2.000 123.334 121.223 0.184 0.000 3.086 304 L HA 0.300 4.646 4.340 0.009 0.000 0.274 304 L C -1.152 175.402 176.870 -0.526 0.000 1.184 304 L CA -0.047 54.691 54.840 -0.170 0.000 1.002 304 L CB 0.386 42.288 42.059 -0.261 0.000 1.383 304 L HN 0.514 nan 8.230 nan 0.000 0.582 305 Y N 0.138 120.405 120.300 -0.055 0.000 2.524 305 Y HA 0.574 5.129 4.550 0.010 0.000 0.347 305 Y C -0.575 175.240 175.900 -0.143 0.000 1.005 305 Y CA -1.399 56.526 58.100 -0.291 0.000 1.025 305 Y CB 2.104 40.326 38.460 -0.396 0.000 1.275 305 Y HN -0.030 nan 8.280 nan 0.000 0.460 306 F N 0.451 120.308 119.950 -0.155 0.000 2.601 306 F HA 0.900 5.432 4.527 0.009 0.000 0.309 306 F C -1.973 173.766 175.800 -0.102 0.000 1.089 306 F CA -1.403 56.375 58.000 -0.370 0.000 0.940 306 F CB 1.141 39.556 39.000 -0.975 0.000 1.273 306 F HN 0.361 nan 8.300 nan 0.000 0.450 307 V N 1.743 121.711 119.914 0.091 0.000 3.049 307 V HA 0.845 4.970 4.120 0.009 0.000 0.309 307 V C -0.512 175.517 176.094 -0.107 0.000 1.148 307 V CA -0.737 61.577 62.300 0.023 0.000 0.990 307 V CB 1.980 33.752 31.823 -0.086 0.000 1.039 307 V HN 1.438 nan 8.190 nan 0.000 0.430 308 A N 2.841 125.436 122.820 -0.375 0.000 2.546 308 A HA 0.276 4.601 4.320 0.009 0.000 0.243 308 A C 0.824 178.079 177.584 -0.549 0.000 1.063 308 A CA 0.617 52.255 52.037 -0.665 0.000 0.757 308 A CB -0.005 18.454 19.000 -0.901 0.000 0.991 308 A HN 1.090 nan 8.150 nan 0.000 0.503 309 D N 1.327 121.545 120.400 -0.302 0.000 2.355 309 D HA 0.213 4.859 4.640 0.009 0.000 0.218 309 D C 1.162 177.498 176.300 0.059 0.000 1.004 309 D CA 1.080 55.025 54.000 -0.092 0.000 0.880 309 D CB -0.137 40.625 40.800 -0.063 0.000 0.911 309 D HN 1.329 nan 8.370 nan 0.000 0.528 310 G N 0.905 109.770 108.800 0.108 0.000 2.258 310 G HA2 -0.273 3.693 3.960 0.009 0.000 0.233 310 G HA3 -0.273 3.693 3.960 0.009 0.000 0.233 310 G C 0.451 175.405 174.900 0.091 0.000 1.006 310 G CA 0.230 45.483 45.100 0.254 0.000 0.620 310 G HN 0.525 nan 8.290 nan 0.000 0.511 311 K N 0.209 120.623 120.400 0.022 0.000 3.122 311 K HA 0.564 4.890 4.320 0.009 0.000 0.193 311 K C 1.229 177.813 176.600 -0.026 0.000 1.141 311 K CA 0.220 56.509 56.287 0.004 0.000 0.975 311 K CB 0.650 33.155 32.500 0.008 0.000 1.173 311 K HN 1.501 nan 8.250 nan 0.000 0.546 312 G N 0.188 108.958 108.800 -0.051 0.000 2.320 312 G HA2 -0.314 3.652 3.960 0.009 0.000 0.242 312 G HA3 -0.314 3.652 3.960 0.009 0.000 0.242 312 G C 0.458 175.277 174.900 -0.134 0.000 1.033 312 G CA 0.035 45.095 45.100 -0.068 0.000 0.620 312 G HN 0.776 nan 8.290 nan 0.000 0.517 313 G N -1.131 107.576 108.800 -0.156 0.000 2.702 313 G HA2 0.660 4.626 3.960 0.009 0.000 0.254 313 G HA3 0.660 4.626 3.960 0.009 0.000 0.254 313 G C -0.827 173.813 174.900 -0.433 0.000 1.380 313 G CA -0.322 44.681 45.100 -0.162 0.000 1.042 313 G HN 0.602 nan 8.290 nan 0.000 0.557 314 H N -1.951 117.067 119.070 -0.086 0.000 2.768 314 H HA 0.537 5.098 4.556 0.009 0.000 0.371 314 H C -0.666 174.531 175.328 -0.219 0.000 1.151 314 H CA -0.427 55.486 56.048 -0.226 0.000 1.165 314 H CB 2.207 31.703 29.762 -0.443 0.000 1.722 314 H HN 0.423 nan 8.280 nan 0.000 0.543 315 T N 3.044 117.513 114.554 -0.142 0.000 2.771 315 T HA 0.374 4.729 4.350 0.009 0.000 0.281 315 T C -0.567 174.001 174.700 -0.219 0.000 0.982 315 T CA -0.581 61.465 62.100 -0.090 0.000 0.978 315 T CB 0.179 69.023 68.868 -0.041 0.000 0.930 315 T HN 0.213 nan 8.240 nan 0.000 0.447 316 F N 2.474 122.313 119.950 -0.184 0.000 2.422 316 F HA 0.524 5.056 4.527 0.009 0.000 0.333 316 F C 0.910 176.501 175.800 -0.348 0.000 1.095 316 F CA -0.679 57.084 58.000 -0.396 0.000 1.038 316 F CB 1.358 39.731 39.000 -1.045 0.000 1.156 316 F HN 0.514 nan 8.300 nan 0.000 0.483 317 N N -1.233 117.538 118.700 0.118 0.000 2.416 317 N HA 0.305 5.050 4.740 0.009 0.000 0.276 317 N C 0.037 175.843 175.510 0.495 0.000 1.261 317 N CA -0.511 52.720 53.050 0.301 0.000 0.790 317 N CB 2.029 40.647 38.487 0.218 0.000 1.554 317 N HN 0.611 nan 8.380 nan 0.000 0.481 318 T N -2.889 111.917 114.554 0.419 0.000 3.037 318 T HA 0.145 4.500 4.350 0.009 0.000 0.252 318 T C 0.197 175.069 174.700 0.287 0.000 1.073 318 T CA 0.380 62.675 62.100 0.326 0.000 1.091 318 T CB -0.546 68.442 68.868 0.201 0.000 0.935 318 T HN 0.712 nan 8.240 nan 0.000 0.488 319 N N -0.656 118.186 118.700 0.237 0.000 2.455 319 N HA 0.493 5.239 4.740 0.009 0.000 0.278 319 N C 0.220 175.676 175.510 -0.090 0.000 1.291 319 N CA -1.031 52.105 53.050 0.142 0.000 0.780 319 N CB 1.189 39.727 38.487 0.084 0.000 1.520 319 N HN -0.092 nan 8.380 nan 0.000 0.486 320 L N 0.535 121.671 121.223 -0.145 0.000 2.156 320 L HA 0.267 4.613 4.340 0.009 0.000 0.208 320 L C 2.125 178.892 176.870 -0.172 0.000 1.095 320 L CA 1.984 56.620 54.840 -0.339 0.000 0.770 320 L CB -1.135 40.839 42.059 -0.142 0.000 0.914 320 L HN 0.883 nan 8.230 nan 0.000 0.439 321 A N -1.287 121.487 122.820 -0.077 0.000 1.858 321 A HA -0.207 4.119 4.320 0.009 0.000 0.216 321 A C 2.382 179.937 177.584 -0.048 0.000 1.190 321 A CA 2.117 54.127 52.037 -0.046 0.000 0.617 321 A CB -1.051 17.940 19.000 -0.016 0.000 0.827 321 A HN 0.493 nan 8.150 nan 0.000 0.443 322 S N -1.287 114.396 115.700 -0.029 0.000 2.382 322 S HA -0.190 4.286 4.470 0.009 0.000 0.228 322 S C 1.893 176.474 174.600 -0.031 0.000 1.027 322 S CA 1.660 59.854 58.200 -0.009 0.000 0.991 322 S CB -0.507 62.717 63.200 0.039 0.000 0.823 322 S HN 0.853 nan 8.310 nan 0.000 0.469 323 H N 2.293 121.243 119.070 -0.199 0.000 2.326 323 H HA 0.055 4.616 4.556 0.009 0.000 0.301 323 H C 1.919 177.142 175.328 -0.174 0.000 1.081 323 H CA 1.753 57.650 56.048 -0.251 0.000 1.334 323 H CB -0.287 29.104 29.762 -0.619 0.000 1.385 323 H HN 0.175 nan 8.280 nan 0.000 0.504 324 N N 0.600 119.167 118.700 -0.222 0.000 2.223 324 N HA -0.117 4.628 4.740 0.009 0.000 0.185 324 N C 1.653 177.074 175.510 -0.148 0.000 1.016 324 N CA 0.994 53.929 53.050 -0.192 0.000 0.863 324 N CB -0.129 38.304 38.487 -0.090 0.000 0.983 324 N HN 0.449 nan 8.380 nan 0.000 0.429 325 K N 0.340 120.673 120.400 -0.110 0.000 2.026 325 K HA 0.044 4.370 4.320 0.009 0.000 0.208 325 K C 2.082 178.633 176.600 -0.082 0.000 1.048 325 K CA 1.182 57.425 56.287 -0.073 0.000 0.929 325 K CB -0.053 32.422 32.500 -0.043 0.000 0.713 325 K HN 0.029 nan 8.250 nan 0.000 0.439 326 S N 0.616 116.247 115.700 -0.116 0.000 2.399 326 S HA -0.099 4.377 4.470 0.009 0.000 0.231 326 S C 2.035 176.573 174.600 -0.103 0.000 1.022 326 S CA 0.938 59.077 58.200 -0.102 0.000 0.983 326 S CB -0.124 63.011 63.200 -0.109 0.000 0.803 326 S HN 0.044 nan 8.310 nan 0.000 0.480 327 V N 1.862 121.654 119.914 -0.204 0.000 2.295 327 V HA -0.170 3.956 4.120 0.009 0.000 0.246 327 V C 2.678 178.772 176.094 0.001 0.000 1.049 327 V CA 1.499 63.736 62.300 -0.105 0.000 1.024 327 V CB -0.585 31.116 31.823 -0.203 0.000 0.648 327 V HN 0.404 nan 8.190 nan 0.000 0.447 328 Q N -0.277 119.497 119.800 -0.044 0.000 2.135 328 Q HA -0.225 4.121 4.340 0.009 0.000 0.204 328 Q C 2.065 178.055 176.000 -0.017 0.000 0.981 328 Q CA 1.736 57.521 55.803 -0.031 0.000 0.856 328 Q CB -0.553 28.162 28.738 -0.038 0.000 0.902 328 Q HN 0.646 nan 8.270 nan 0.000 0.425 329 D N -0.592 119.807 120.400 -0.002 0.000 2.144 329 D HA -0.160 4.486 4.640 0.009 0.000 0.199 329 D C 1.708 178.039 176.300 0.052 0.000 0.984 329 D CA 0.858 54.867 54.000 0.015 0.000 0.834 329 D CB -0.349 40.459 40.800 0.014 0.000 0.955 329 D HN 0.296 nan 8.370 nan 0.000 0.465 330 Y N 1.259 121.522 120.300 -0.061 0.000 2.242 330 Y HA -0.039 4.517 4.550 0.009 0.000 0.291 330 Y C 1.982 177.856 175.900 -0.042 0.000 1.137 330 Y CA 1.050 59.118 58.100 -0.054 0.000 1.181 330 Y CB -0.427 37.995 38.460 -0.063 0.000 0.989 330 Y HN -0.087 nan 8.280 nan 0.000 0.527 331 L N -0.010 121.086 121.223 -0.212 0.000 2.201 331 L HA -0.167 4.179 4.340 0.009 0.000 0.212 331 L C 2.319 179.073 176.870 -0.193 0.000 1.105 331 L CA 1.258 55.926 54.840 -0.287 0.000 0.775 331 L CB -0.433 41.537 42.059 -0.149 0.000 0.913 331 L HN 0.161 nan 8.230 nan 0.000 0.440 332 K N -0.324 120.006 120.400 -0.116 0.000 2.062 332 K HA -0.086 4.240 4.320 0.009 0.000 0.205 332 K C 2.088 178.638 176.600 -0.082 0.000 1.051 332 K CA 0.878 57.117 56.287 -0.079 0.000 0.941 332 K CB -0.097 32.376 32.500 -0.045 0.000 0.719 332 K HN 0.076 nan 8.250 nan 0.000 0.440 333 V N 2.158 122.021 119.914 -0.084 0.000 2.332 333 V HA -0.245 3.881 4.120 0.009 0.000 0.248 333 V C 2.201 178.233 176.094 -0.104 0.000 1.055 333 V CA 1.636 63.897 62.300 -0.065 0.000 1.038 333 V CB -0.399 31.418 31.823 -0.011 0.000 0.651 333 V HN 0.296 nan 8.190 nan 0.000 0.450 334 L N -0.434 120.667 121.223 -0.203 0.000 2.201 334 L HA -0.154 4.191 4.340 0.009 0.000 0.212 334 L C 2.532 179.324 176.870 -0.130 0.000 1.105 334 L CA 1.484 56.204 54.840 -0.200 0.000 0.775 334 L CB -0.550 41.302 42.059 -0.345 0.000 0.913 334 L HN 0.342 nan 8.230 nan 0.000 0.440 335 K N 0.536 120.864 120.400 -0.119 0.000 2.031 335 K HA -0.199 4.127 4.320 0.009 0.000 0.205 335 K C 1.949 178.515 176.600 -0.057 0.000 1.049 335 K CA 1.332 57.571 56.287 -0.080 0.000 0.939 335 K CB 0.170 32.627 32.500 -0.072 0.000 0.717 335 K HN 0.057 nan 8.250 nan 0.000 0.438 336 E N 0.735 120.904 120.200 -0.052 0.000 2.153 336 E HA -0.156 4.200 4.350 0.009 0.000 0.194 336 E C 1.751 178.332 176.600 -0.032 0.000 0.988 336 E CA 1.241 57.620 56.400 -0.036 0.000 0.811 336 E CB 0.105 29.787 29.700 -0.030 0.000 0.746 336 E HN 0.212 nan 8.360 nan 0.000 0.466 337 K N -0.043 120.335 120.400 -0.038 0.000 2.044 337 K HA -0.015 4.311 4.320 0.009 0.000 0.204 337 K C 1.647 178.230 176.600 -0.027 0.000 1.049 337 K CA 1.136 57.406 56.287 -0.029 0.000 0.945 337 K CB 0.115 32.598 32.500 -0.029 0.000 0.724 337 K HN 0.072 nan 8.250 nan 0.000 0.440 338 N N 0.072 118.750 118.700 -0.036 0.000 2.336 338 N HA 0.008 4.753 4.740 0.009 0.000 0.177 338 N C 0.084 175.578 175.510 -0.026 0.000 1.018 338 N CA 0.378 53.410 53.050 -0.031 0.000 0.878 338 N CB 0.340 38.804 38.487 -0.038 0.000 0.997 338 N HN 0.101 nan 8.380 nan 0.000 0.433 339 A N 1.171 123.973 122.820 -0.030 0.000 2.327 339 A HA 0.412 4.738 4.320 0.009 0.000 0.283 339 A C 0.073 177.645 177.584 -0.020 0.000 1.127 339 A CA -0.184 51.838 52.037 -0.025 0.000 0.810 339 A CB 0.864 19.848 19.000 -0.027 0.000 1.066 339 A HN 0.156 nan 8.150 nan 0.000 0.492 340 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 340 Q HA 0.000 4.346 4.340 0.009 0.000 0.214 340 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 340 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 340 Q HN 0.000 nan 8.270 nan 0.000 0.481