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 3aja_1_B DATA FIRST_RESID 71 DATA SEQUENCE ADcPDVMMVS IPGTWESSPT DDPFNPTQFP LSLMSNISKP LAEQFGPDRL DATA SEQUENCE QVYTTPYTAQ FHNPFAADKQ MSYNDSRAEG MRTTVKAMTD MNDRcPLTSY DATA SEQUENCE VIAGFSQGAV IAGDIASDIG NGRGPVDEDL VLGVTLIADG RRQMGVGQDV DATA SEQUENCE GPNPAGQGAE ITLHEVPALS ALGLTMTGPR PGGFGALDNR TNQIcGSGDL DATA SEQUENCE IcSAPEQAFS VFNLPKTLET LSGSAAGPVH ALYNTPQFWV ENGQTATQWT DATA SEQUENCE LEWARNLVEN APHP 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 71 A HA 0.000 nan 4.320 nan 0.000 0.244 71 A C 0.000 177.581 177.584 -0.006 0.000 1.274 71 A CA 0.000 52.037 52.037 0.000 0.000 0.836 71 A CB 0.000 19.001 19.000 0.002 0.000 0.831 72 D N -1.482 118.913 120.400 -0.008 0.000 2.248 72 D HA -0.157 4.484 4.640 0.001 0.000 0.260 72 D C 0.436 176.727 176.300 -0.016 0.000 0.500 72 D CA 1.559 55.553 54.000 -0.010 0.000 1.486 72 D CB -1.359 39.435 40.800 -0.009 0.000 1.382 72 D HN 1.086 nan 8.370 nan 0.000 0.757 73 c N 1.163 119.751 118.600 -0.022 0.000 2.380 73 c HA 0.922 5.493 4.570 0.001 0.000 0.393 73 c C -2.007 172.059 174.090 -0.041 0.000 1.284 73 c CA -1.491 54.821 56.329 -0.030 0.000 2.033 73 c CB 0.218 42.710 42.510 -0.030 0.000 2.165 73 c HN 0.318 nan 8.230 nan 0.000 0.540 74 P HA 0.147 nan 4.420 nan 0.000 0.270 74 P C 0.027 177.268 177.300 -0.098 0.000 1.227 74 P CA 0.391 63.452 63.100 -0.065 0.000 0.788 74 P CB 0.481 32.142 31.700 -0.066 0.000 0.926 75 D N -0.682 119.649 120.400 -0.113 0.000 2.216 75 D HA 0.044 4.685 4.640 0.001 0.000 0.208 75 D C 0.178 176.348 176.300 -0.218 0.000 0.960 75 D CA 0.998 54.905 54.000 -0.155 0.000 0.861 75 D CB 0.234 40.932 40.800 -0.171 0.000 0.985 75 D HN 0.062 nan 8.370 nan 0.000 0.493 76 V N 0.942 120.723 119.914 -0.221 0.000 2.686 76 V HA 0.418 4.539 4.120 0.001 0.000 0.306 76 V C -1.518 174.434 176.094 -0.237 0.000 1.065 76 V CA -0.857 61.277 62.300 -0.277 0.000 0.894 76 V CB 2.103 33.766 31.823 -0.267 0.000 1.004 76 V HN -0.024 nan 8.190 nan 0.000 0.424 77 M N 7.916 127.340 119.600 -0.293 0.000 2.180 77 M HA 0.575 5.056 4.480 0.001 0.000 0.350 77 M C -0.917 175.374 176.300 -0.014 0.000 1.125 77 M CA -0.297 54.933 55.300 -0.116 0.000 1.031 77 M CB 1.254 33.810 32.600 -0.073 0.000 1.623 77 M HN 0.713 nan 8.290 nan 0.000 0.451 78 M N 6.236 125.854 119.600 0.029 0.000 2.088 78 M HA 0.361 4.842 4.480 0.001 0.000 0.346 78 M C -1.739 174.649 176.300 0.148 0.000 1.111 78 M CA -0.522 54.812 55.300 0.056 0.000 1.017 78 M CB 0.970 33.567 32.600 -0.006 0.000 1.568 78 M HN 0.547 nan 8.290 nan 0.000 0.445 79 V N 4.222 124.236 119.914 0.166 0.000 2.406 79 V HA 0.323 4.444 4.120 0.001 0.000 0.272 79 V C 0.268 176.455 176.094 0.156 0.000 1.043 79 V CA -0.436 61.987 62.300 0.204 0.000 0.915 79 V CB 1.242 33.158 31.823 0.156 0.000 0.988 79 V HN 0.896 nan 8.190 nan 0.000 0.466 80 S N 6.531 122.318 115.700 0.144 0.000 2.530 80 S HA 0.667 5.137 4.470 0.001 0.000 0.322 80 S C -0.709 173.931 174.600 0.068 0.000 1.085 80 S CA -0.666 57.591 58.200 0.095 0.000 1.096 80 S CB 0.441 63.687 63.200 0.076 0.000 0.988 80 S HN 0.548 nan 8.310 nan 0.000 0.466 81 I N 6.127 126.734 120.570 0.061 0.000 2.328 81 I HA 0.393 4.564 4.170 0.001 0.000 0.287 81 I C -2.399 173.786 176.117 0.113 0.000 1.012 81 I CA -2.572 58.751 61.300 0.038 0.000 1.195 81 I CB 1.553 39.522 38.000 -0.052 0.000 1.350 81 I HN 0.388 nan 8.210 nan 0.000 0.464 82 P HA 0.174 nan 4.420 nan 0.000 0.274 82 P C 0.384 177.833 177.300 0.249 0.000 1.246 82 P CA -0.114 63.113 63.100 0.211 0.000 0.795 82 P CB 0.727 32.518 31.700 0.151 0.000 1.006 83 G N 0.032 108.985 108.800 0.254 0.000 2.553 83 G HA2 0.254 4.215 3.960 0.001 0.000 0.278 83 G HA3 0.254 4.215 3.960 0.001 0.000 0.278 83 G C -0.561 174.333 174.900 -0.010 0.000 1.349 83 G CA -0.345 44.819 45.100 0.106 0.000 1.037 83 G HN 0.420 nan 8.290 nan 0.000 0.508 84 T N 0.748 115.224 114.554 -0.130 0.000 2.928 84 T HA 0.068 4.419 4.350 0.001 0.000 0.305 84 T C -0.014 174.531 174.700 -0.258 0.000 1.035 84 T CA 0.606 62.472 62.100 -0.391 0.000 1.145 84 T CB 0.053 68.524 68.868 -0.662 0.000 0.963 84 T HN 0.557 nan 8.240 nan 0.000 0.545 85 W N 1.048 122.234 121.300 -0.191 0.000 4.141 85 W HA -0.181 4.480 4.660 0.002 0.000 0.336 85 W C 0.334 176.510 176.519 -0.570 0.000 1.258 85 W CA 0.315 57.486 57.345 -0.290 0.000 0.747 85 W CB -2.522 26.904 29.460 -0.057 0.000 2.338 85 W HN 0.840 nan 8.180 nan 0.000 1.410 86 E N -1.059 118.823 120.200 -0.529 0.000 2.810 86 E HA 0.281 4.631 4.350 0.001 0.000 0.214 86 E C 0.415 176.637 176.600 -0.630 0.000 0.980 86 E CA 0.147 56.223 56.400 -0.541 0.000 1.159 86 E CB 1.325 31.006 29.700 -0.031 0.000 1.047 86 E HN 0.012 nan 8.360 nan 0.000 0.484 87 S N 0.189 115.334 115.700 -0.924 0.000 2.588 87 S HA 0.558 5.029 4.470 0.001 0.000 0.269 87 S C -1.476 172.964 174.600 -0.267 0.000 1.157 87 S CA -0.435 57.537 58.200 -0.380 0.000 0.824 87 S CB 1.757 64.856 63.200 -0.167 0.000 1.126 87 S HN 0.116 nan 8.310 nan 0.000 0.464 88 S N 1.313 117.063 115.700 0.083 0.000 2.651 88 S HA 0.747 5.217 4.470 0.001 0.000 0.279 88 S C -2.691 171.951 174.600 0.070 0.000 1.148 88 S CA -1.250 57.008 58.200 0.097 0.000 0.837 88 S CB 1.630 64.987 63.200 0.261 0.000 1.138 88 S HN 0.443 nan 8.310 nan 0.000 0.478 89 P HA 0.184 nan 4.420 nan 0.000 0.242 89 P C 0.772 178.106 177.300 0.057 0.000 1.197 89 P CA 0.672 63.811 63.100 0.064 0.000 0.765 89 P CB -0.041 31.694 31.700 0.058 0.000 0.936 90 T N -1.745 112.847 114.554 0.063 0.000 3.023 90 T HA 0.089 4.440 4.350 0.001 0.000 0.253 90 T C 0.420 175.148 174.700 0.047 0.000 1.038 90 T CA -0.078 62.053 62.100 0.053 0.000 0.962 90 T CB -0.395 68.505 68.868 0.054 0.000 1.018 90 T HN -0.054 nan 8.240 nan 0.000 0.521 91 D N 2.130 122.563 120.400 0.055 0.000 2.339 91 D HA 0.088 4.728 4.640 0.001 0.000 0.245 91 D C -0.118 176.180 176.300 -0.005 0.000 1.115 91 D CA -0.264 53.763 54.000 0.044 0.000 0.917 91 D CB 0.806 41.658 40.800 0.086 0.000 1.192 91 D HN 0.091 nan 8.370 nan 0.000 0.428 92 D N 2.161 122.559 120.400 -0.003 0.000 2.450 92 D HA 0.024 4.664 4.640 0.001 0.000 0.247 92 D C -1.751 174.456 176.300 -0.155 0.000 1.162 92 D CA -1.366 52.621 54.000 -0.021 0.000 0.879 92 D CB 1.283 42.109 40.800 0.043 0.000 1.163 92 D HN 0.124 nan 8.370 nan 0.000 0.472 93 P HA -0.016 nan 4.420 nan 0.000 0.223 93 P C 0.348 177.169 177.300 -0.797 0.000 1.151 93 P CA 0.876 63.501 63.100 -0.792 0.000 0.787 93 P CB 0.103 31.155 31.700 -1.080 0.000 0.788 94 F N -2.771 117.169 119.950 -0.016 0.000 2.728 94 F HA 0.326 4.854 4.527 0.001 0.000 0.314 94 F C 0.645 176.457 175.800 0.020 0.000 1.094 94 F CA -0.129 57.885 58.000 0.022 0.000 1.217 94 F CB -0.096 38.935 39.000 0.053 0.000 1.056 94 F HN -0.215 nan 8.300 nan 0.000 0.577 95 N N 0.639 119.413 118.700 0.124 0.000 2.716 95 N HA 0.278 5.019 4.740 0.001 0.000 0.245 95 N C -3.100 172.438 175.510 0.047 0.000 1.495 95 N CA -1.932 51.171 53.050 0.089 0.000 0.759 95 N CB 0.952 39.499 38.487 0.100 0.000 1.261 95 N HN -0.263 nan 8.380 nan 0.000 0.515 96 P HA 0.134 nan 4.420 nan 0.000 0.261 96 P C -0.025 177.311 177.300 0.060 0.000 1.183 96 P CA 0.310 63.435 63.100 0.042 0.000 0.761 96 P CB 1.033 32.760 31.700 0.046 0.000 0.785 97 T N 1.121 115.710 114.554 0.059 0.000 3.074 97 T HA 0.019 4.370 4.350 0.001 0.000 0.258 97 T C 1.426 176.117 174.700 -0.015 0.000 0.891 97 T CA 0.075 62.193 62.100 0.029 0.000 0.867 97 T CB 0.014 68.893 68.868 0.017 0.000 1.261 97 T HN 0.329 nan 8.240 nan 0.000 0.537 98 Q N 0.293 120.071 119.800 -0.036 0.000 2.167 98 Q HA 0.099 4.440 4.340 0.001 0.000 0.202 98 Q C -0.319 175.356 176.000 -0.543 0.000 0.970 98 Q CA 1.043 56.681 55.803 -0.276 0.000 0.855 98 Q CB 0.040 28.599 28.738 -0.298 0.000 0.911 98 Q HN 0.450 nan 8.270 nan 0.000 0.438 99 F N -0.110 119.861 119.950 0.035 0.000 2.449 99 F HA 0.286 4.814 4.527 0.001 0.000 0.329 99 F C -1.885 173.941 175.800 0.043 0.000 1.245 99 F CA -2.255 55.773 58.000 0.048 0.000 1.193 99 F CB 1.250 40.291 39.000 0.068 0.000 1.425 99 F HN -0.062 nan 8.300 nan 0.000 0.544 100 P HA -0.157 nan 4.420 nan 0.000 0.218 100 P C 1.704 179.064 177.300 0.099 0.000 1.148 100 P CA 1.289 64.440 63.100 0.084 0.000 0.822 100 P CB 0.348 32.073 31.700 0.040 0.000 0.784 101 L N -1.087 120.208 121.223 0.121 0.000 2.551 101 L HA 0.013 4.353 4.340 0.001 0.000 0.228 101 L C 1.146 178.079 176.870 0.105 0.000 1.153 101 L CA 0.026 54.928 54.840 0.104 0.000 0.851 101 L CB -0.587 41.537 42.059 0.109 0.000 0.959 101 L HN -0.001 nan 8.230 nan 0.000 0.451 102 S N 0.172 115.959 115.700 0.145 0.000 2.593 102 S HA -0.110 4.360 4.470 0.001 0.000 0.300 102 S C 1.164 175.787 174.600 0.037 0.000 1.267 102 S CA -0.324 57.949 58.200 0.121 0.000 1.065 102 S CB 0.686 63.973 63.200 0.145 0.000 0.807 102 S HN 0.261 nan 8.310 nan 0.000 0.499 103 L N 5.909 127.105 121.223 -0.045 0.000 2.012 103 L HA -0.057 4.284 4.340 0.001 0.000 0.210 103 L C 2.317 179.120 176.870 -0.112 0.000 1.073 103 L CA 1.840 56.559 54.840 -0.202 0.000 0.748 103 L CB -0.391 41.258 42.059 -0.684 0.000 0.891 103 L HN 0.751 nan 8.230 nan 0.000 0.431 104 M N -1.305 118.276 119.600 -0.032 0.000 2.539 104 M HA -0.123 4.358 4.480 0.001 0.000 0.261 104 M C 2.282 178.603 176.300 0.036 0.000 1.069 104 M CA 0.942 56.255 55.300 0.021 0.000 1.081 104 M CB -1.186 31.460 32.600 0.076 0.000 1.412 104 M HN 0.262 nan 8.290 nan 0.000 0.482 105 S N 0.844 116.567 115.700 0.039 0.000 2.402 105 S HA -0.053 4.418 4.470 0.001 0.000 0.229 105 S C 1.566 176.192 174.600 0.045 0.000 1.021 105 S CA 0.714 58.944 58.200 0.050 0.000 0.974 105 S CB -0.200 63.036 63.200 0.061 0.000 0.800 105 S HN 0.518 nan 8.310 nan 0.000 0.484 106 N N 1.487 120.204 118.700 0.030 0.000 2.364 106 N HA -0.055 4.685 4.740 0.001 0.000 0.183 106 N C 1.324 176.863 175.510 0.049 0.000 1.022 106 N CA 0.972 54.043 53.050 0.034 0.000 0.883 106 N CB -0.153 38.344 38.487 0.017 0.000 0.965 106 N HN 0.412 nan 8.380 nan 0.000 0.438 107 I N -0.013 120.588 120.570 0.051 0.000 2.685 107 I HA -0.029 4.142 4.170 0.001 0.000 0.251 107 I C 2.389 178.550 176.117 0.074 0.000 1.102 107 I CA 0.690 62.034 61.300 0.072 0.000 1.442 107 I CB -1.566 36.485 38.000 0.085 0.000 1.194 107 I HN 0.012 nan 8.210 nan 0.000 0.448 108 S N 1.768 117.509 115.700 0.068 0.000 2.368 108 S HA -0.131 4.339 4.470 0.001 0.000 0.224 108 S C 1.974 176.619 174.600 0.074 0.000 1.029 108 S CA 0.862 59.103 58.200 0.069 0.000 0.988 108 S CB -0.500 62.738 63.200 0.063 0.000 0.838 108 S HN 0.349 nan 8.310 nan 0.000 0.462 109 K N 1.872 122.314 120.400 0.070 0.000 2.009 109 K HA -0.013 4.308 4.320 0.001 0.000 0.210 109 K C -0.582 176.066 176.600 0.080 0.000 1.049 109 K CA 1.691 58.021 56.287 0.072 0.000 0.929 109 K CB -1.258 31.279 32.500 0.063 0.000 0.714 109 K HN 0.336 nan 8.250 nan 0.000 0.440 110 P HA -0.166 nan 4.420 nan 0.000 0.216 110 P C 1.224 178.600 177.300 0.127 0.000 1.150 110 P CA 1.138 64.292 63.100 0.089 0.000 0.837 110 P CB 0.049 31.799 31.700 0.083 0.000 0.786 111 L N -1.058 120.242 121.223 0.129 0.000 2.017 111 L HA -0.201 4.140 4.340 0.001 0.000 0.208 111 L C 2.445 179.438 176.870 0.206 0.000 1.073 111 L CA 1.847 56.787 54.840 0.165 0.000 0.745 111 L CB -1.274 40.810 42.059 0.043 0.000 0.894 111 L HN -0.012 nan 8.230 nan 0.000 0.432 112 A N 0.740 123.643 122.820 0.138 0.000 1.883 112 A HA -0.237 4.084 4.320 0.001 0.000 0.217 112 A C 2.136 179.801 177.584 0.135 0.000 1.186 112 A CA 2.009 54.126 52.037 0.133 0.000 0.624 112 A CB -0.542 18.527 19.000 0.114 0.000 0.822 112 A HN 0.654 nan 8.150 nan 0.000 0.444 113 E N -0.732 119.535 120.200 0.112 0.000 2.216 113 E HA -0.191 4.160 4.350 0.001 0.000 0.192 113 E C 1.951 178.590 176.600 0.064 0.000 0.988 113 E CA 1.009 57.455 56.400 0.077 0.000 0.834 113 E CB -0.426 29.307 29.700 0.055 0.000 0.772 113 E HN 0.782 nan 8.360 nan 0.000 0.479 114 Q N -0.320 119.543 119.800 0.105 0.000 2.297 114 Q HA 0.025 4.366 4.340 0.001 0.000 0.204 114 Q C -0.489 175.413 176.000 -0.163 0.000 0.962 114 Q CA 0.563 56.369 55.803 0.005 0.000 0.879 114 Q CB 0.260 29.046 28.738 0.080 0.000 0.947 114 Q HN 0.114 nan 8.270 nan 0.000 0.462 115 F N -1.125 118.824 119.950 -0.002 0.000 2.551 115 F HA 0.485 5.013 4.527 0.001 0.000 0.316 115 F C 0.676 176.472 175.800 -0.007 0.000 1.089 115 F CA -0.869 57.125 58.000 -0.009 0.000 0.915 115 F CB 1.464 40.454 39.000 -0.017 0.000 1.186 115 F HN -0.135 nan 8.300 nan 0.000 0.456 116 G N 2.158 111.045 108.800 0.145 0.000 2.594 116 G HA2 0.312 4.273 3.960 0.001 0.000 0.243 116 G HA3 0.312 4.273 3.960 0.001 0.000 0.243 116 G C -2.100 172.851 174.900 0.086 0.000 1.229 116 G CA -1.027 44.123 45.100 0.083 0.000 0.843 116 G HN 0.448 nan 8.290 nan 0.000 0.578 117 P HA -0.031 nan 4.420 nan 0.000 0.220 117 P C 0.864 178.166 177.300 0.003 0.000 1.148 117 P CA 0.971 64.078 63.100 0.012 0.000 0.803 117 P CB 0.295 31.986 31.700 -0.015 0.000 0.782 118 D N -1.001 119.406 120.400 0.013 0.000 2.117 118 D HA -0.140 4.501 4.640 0.001 0.000 0.198 118 D C 2.082 178.384 176.300 0.004 0.000 0.982 118 D CA 1.095 55.100 54.000 0.007 0.000 0.828 118 D CB -0.449 40.362 40.800 0.018 0.000 0.967 118 D HN -0.014 nan 8.370 nan 0.000 0.464 119 R N -0.334 120.186 120.500 0.033 0.000 2.055 119 R HA 0.184 4.525 4.340 0.001 0.000 0.226 119 R C -0.081 176.198 176.300 -0.035 0.000 1.135 119 R CA 0.636 56.749 56.100 0.022 0.000 0.959 119 R CB -0.319 30.061 30.300 0.135 0.000 0.854 119 R HN 0.198 nan 8.270 nan 0.000 0.431 120 L N 0.587 121.808 121.223 -0.003 0.000 2.410 120 L HA 0.451 4.792 4.340 0.001 0.000 0.270 120 L C -1.603 175.261 176.870 -0.011 0.000 0.983 120 L CA -0.496 54.304 54.840 -0.067 0.000 0.822 120 L CB 2.021 43.973 42.059 -0.178 0.000 1.285 120 L HN 0.226 nan 8.230 nan 0.000 0.409 121 Q N 3.691 123.487 119.800 -0.008 0.000 2.333 121 Q HA 0.598 4.939 4.340 0.001 0.000 0.268 121 Q C -1.577 174.502 176.000 0.131 0.000 1.007 121 Q CA -0.707 55.143 55.803 0.077 0.000 0.810 121 Q CB 2.078 30.874 28.738 0.096 0.000 1.264 121 Q HN 0.693 nan 8.270 nan 0.000 0.452 122 V N 5.001 125.026 119.914 0.185 0.000 2.394 122 V HA 0.486 4.607 4.120 0.001 0.000 0.282 122 V C -1.769 174.500 176.094 0.291 0.000 1.031 122 V CA -0.323 62.091 62.300 0.190 0.000 0.881 122 V CB 0.987 32.878 31.823 0.113 0.000 0.982 122 V HN 0.799 nan 8.190 nan 0.000 0.451 123 Y N 5.436 125.788 120.300 0.086 0.000 2.326 123 Y HA 0.687 5.238 4.550 0.001 0.000 0.331 123 Y C 0.118 175.994 175.900 -0.039 0.000 0.962 123 Y CA -0.185 57.899 58.100 -0.027 0.000 1.167 123 Y CB 1.732 40.183 38.460 -0.016 0.000 1.148 123 Y HN 0.935 nan 8.280 nan 0.000 0.463 124 T N 2.385 116.638 114.554 -0.501 0.000 2.794 124 T HA 0.360 4.711 4.350 0.001 0.000 0.280 124 T C -0.258 174.002 174.700 -0.733 0.000 0.987 124 T CA -0.720 61.137 62.100 -0.404 0.000 0.993 124 T CB 0.910 69.692 68.868 -0.143 0.000 0.939 124 T HN 0.671 nan 8.240 nan 0.000 0.449 125 T N 6.627 120.938 114.554 -0.405 0.000 2.829 125 T HA 0.256 4.606 4.350 0.001 0.000 0.293 125 T C -2.427 172.240 174.700 -0.055 0.000 0.970 125 T CA -0.521 61.450 62.100 -0.215 0.000 1.168 125 T CB 0.025 68.875 68.868 -0.030 0.000 0.911 125 T HN 0.521 nan 8.240 nan 0.000 0.535 126 P HA 0.331 nan 4.420 nan 0.000 0.283 126 P C -1.113 176.294 177.300 0.178 0.000 1.412 126 P CA -0.472 62.655 63.100 0.045 0.000 0.912 126 P CB -0.050 31.640 31.700 -0.016 0.000 1.132 127 Y N -0.537 119.743 120.300 -0.033 0.000 2.638 127 Y HA 0.512 5.063 4.550 0.002 0.000 0.339 127 Y C 1.092 176.978 175.900 -0.024 0.000 1.084 127 Y CA -1.177 56.908 58.100 -0.026 0.000 1.068 127 Y CB -0.190 38.246 38.460 -0.039 0.000 1.294 127 Y HN -0.056 nan 8.280 nan 0.000 0.480 128 T N 1.015 115.465 114.554 -0.173 0.000 2.788 128 T HA 0.034 4.384 4.350 0.001 0.000 0.268 128 T C 1.196 175.627 174.700 -0.449 0.000 1.044 128 T CA 2.105 64.079 62.100 -0.210 0.000 1.139 128 T CB -1.017 67.811 68.868 -0.067 0.000 0.867 128 T HN 1.512 nan 8.240 nan 0.000 0.454 129 A N 1.495 123.776 122.820 -0.899 0.000 2.312 129 A HA -0.203 4.118 4.320 0.001 0.000 0.286 129 A C 0.282 177.587 177.584 -0.464 0.000 1.425 129 A CA 0.790 52.281 52.037 -0.909 0.000 0.748 129 A CB -1.788 16.520 19.000 -1.153 0.000 1.126 129 A HN 0.647 nan 8.150 nan 0.000 0.368 130 Q N -1.688 117.952 119.800 -0.267 0.000 2.572 130 Q HA 0.882 5.223 4.340 0.001 0.000 0.284 130 Q C -0.671 175.304 176.000 -0.043 0.000 1.091 130 Q CA -0.731 54.987 55.803 -0.142 0.000 0.840 130 Q CB 2.026 30.816 28.738 0.087 0.000 1.433 130 Q HN 0.880 nan 8.270 nan 0.000 0.471 131 F N 1.414 121.316 119.950 -0.081 0.000 3.361 131 F HA 0.189 4.717 4.527 0.001 0.000 0.390 131 F C -0.992 174.909 175.800 0.169 0.000 1.251 131 F CA -0.661 57.348 58.000 0.016 0.000 1.260 131 F CB 0.794 39.660 39.000 -0.223 0.000 1.847 131 F HN 0.693 nan 8.300 nan 0.000 0.673 132 H N 4.430 123.669 119.070 0.282 0.000 2.815 132 H HA 0.206 4.763 4.556 0.001 0.000 0.350 132 H C -0.611 174.901 175.328 0.307 0.000 1.080 132 H CA 0.600 56.796 56.048 0.247 0.000 1.433 132 H CB 0.731 30.552 29.762 0.099 0.000 1.432 132 H HN 0.539 nan 8.280 nan 0.000 0.592 133 N N 5.484 123.944 118.700 -0.400 0.000 2.483 133 N HA 0.192 4.932 4.740 0.001 0.000 0.267 133 N C -2.351 172.791 175.510 -0.613 0.000 0.998 133 N CA -2.297 50.594 53.050 -0.264 0.000 0.918 133 N CB 1.846 40.351 38.487 0.032 0.000 1.215 133 N HN 0.416 nan 8.380 nan 0.000 0.500 134 P HA 0.008 nan 4.420 nan 0.000 0.223 134 P C 0.645 177.716 177.300 -0.381 0.000 1.144 134 P CA 0.977 63.850 63.100 -0.378 0.000 0.783 134 P CB 0.032 31.456 31.700 -0.460 0.000 0.771 135 F N -0.424 119.508 119.950 -0.031 0.000 2.293 135 F HA 0.128 4.656 4.527 0.001 0.000 0.297 135 F C 1.707 177.498 175.800 -0.014 0.000 1.089 135 F CA 0.029 58.023 58.000 -0.008 0.000 1.377 135 F CB -1.313 37.685 39.000 -0.003 0.000 1.051 135 F HN -0.196 nan 8.300 nan 0.000 0.511 136 A N 0.218 123.101 122.820 0.104 0.000 2.287 136 A HA 0.648 4.968 4.320 0.001 0.000 0.273 136 A C 0.738 178.333 177.584 0.019 0.000 1.091 136 A CA -0.049 52.016 52.037 0.046 0.000 0.817 136 A CB 0.017 19.031 19.000 0.024 0.000 1.069 136 A HN 0.228 nan 8.150 nan 0.000 0.492 137 A N 1.626 124.471 122.820 0.043 0.000 3.117 137 A HA 0.369 4.690 4.320 0.001 0.000 0.255 137 A C -0.335 177.304 177.584 0.093 0.000 1.583 137 A CA -0.393 51.686 52.037 0.070 0.000 1.234 137 A CB -1.115 17.921 19.000 0.059 0.000 1.076 137 A HN 0.707 nan 8.150 nan 0.000 0.653 138 D N 0.771 121.223 120.400 0.087 0.000 2.531 138 D HA 0.035 4.676 4.640 0.001 0.000 0.239 138 D C 0.676 177.135 176.300 0.265 0.000 1.144 138 D CA 0.881 54.975 54.000 0.158 0.000 0.869 138 D CB 0.691 41.559 40.800 0.113 0.000 1.160 138 D HN 0.302 nan 8.370 nan 0.000 0.484 139 K N 1.793 122.299 120.400 0.176 0.000 2.708 139 K HA 0.061 4.382 4.320 0.001 0.000 0.219 139 K C 0.326 177.020 176.600 0.156 0.000 1.068 139 K CA -0.087 56.283 56.287 0.138 0.000 1.212 139 K CB 0.244 32.795 32.500 0.085 0.000 0.978 139 K HN 0.415 nan 8.250 nan 0.000 0.475 140 Q N 0.392 120.349 119.800 0.261 0.000 2.260 140 Q HA 0.220 4.560 4.340 0.001 0.000 0.238 140 Q C -0.224 175.874 176.000 0.164 0.000 0.948 140 Q CA -0.519 55.433 55.803 0.249 0.000 0.895 140 Q CB 1.326 30.276 28.738 0.354 0.000 1.218 140 Q HN 0.221 nan 8.270 nan 0.000 0.470 141 M N 0.894 120.559 119.600 0.109 0.000 2.238 141 M HA 0.110 4.591 4.480 0.001 0.000 0.347 141 M C -0.480 175.848 176.300 0.046 0.000 1.173 141 M CA 0.146 55.464 55.300 0.030 0.000 1.147 141 M CB 0.786 33.391 32.600 0.008 0.000 1.547 141 M HN 0.521 nan 8.290 nan 0.000 0.455 142 S N 3.308 118.990 115.700 -0.029 0.000 2.569 142 S HA -0.061 4.410 4.470 0.001 0.000 0.274 142 S C 0.464 175.006 174.600 -0.096 0.000 1.353 142 S CA -0.284 57.895 58.200 -0.033 0.000 1.023 142 S CB 0.292 63.443 63.200 -0.082 0.000 0.876 142 S HN 0.805 nan 8.310 nan 0.000 0.540 143 Y N 2.879 122.935 120.300 -0.408 0.000 2.181 143 Y HA -0.215 4.336 4.550 0.001 0.000 0.288 143 Y C 1.922 177.628 175.900 -0.322 0.000 1.146 143 Y CA 1.920 59.666 58.100 -0.589 0.000 1.164 143 Y CB -0.427 37.267 38.460 -1.277 0.000 0.982 143 Y HN 0.603 nan 8.280 nan 0.000 0.515 144 N N 0.849 119.393 118.700 -0.260 0.000 2.025 144 N HA -0.186 4.555 4.740 0.001 0.000 0.194 144 N C 1.313 176.680 175.510 -0.238 0.000 1.044 144 N CA 1.992 54.888 53.050 -0.257 0.000 0.851 144 N CB -0.744 37.665 38.487 -0.129 0.000 1.036 144 N HN 0.505 nan 8.380 nan 0.000 0.422 145 D N -0.208 120.094 120.400 -0.163 0.000 2.104 145 D HA -0.123 4.517 4.640 0.001 0.000 0.194 145 D C 1.944 178.172 176.300 -0.121 0.000 0.994 145 D CA 1.375 55.303 54.000 -0.119 0.000 0.830 145 D CB -0.543 40.207 40.800 -0.083 0.000 0.959 145 D HN 0.133 nan 8.370 nan 0.000 0.452 146 S N 0.103 115.722 115.700 -0.136 0.000 2.359 146 S HA -0.283 4.187 4.470 0.001 0.000 0.223 146 S C 2.014 176.583 174.600 -0.051 0.000 1.039 146 S CA 1.412 59.569 58.200 -0.072 0.000 1.042 146 S CB -0.219 62.925 63.200 -0.092 0.000 0.915 146 S HN 0.149 nan 8.310 nan 0.000 0.439 147 R N 0.658 121.002 120.500 -0.259 0.000 2.103 147 R HA -0.147 4.194 4.340 0.001 0.000 0.242 147 R C 2.382 178.560 176.300 -0.205 0.000 1.142 147 R CA 1.644 57.562 56.100 -0.304 0.000 0.960 147 R CB -0.900 29.036 30.300 -0.606 0.000 0.858 147 R HN 0.535 nan 8.270 nan 0.000 0.439 148 A N 1.023 123.735 122.820 -0.179 0.000 1.858 148 A HA -0.230 4.090 4.320 0.001 0.000 0.216 148 A C 2.057 179.588 177.584 -0.088 0.000 1.190 148 A CA 1.657 53.618 52.037 -0.127 0.000 0.617 148 A CB -0.687 18.247 19.000 -0.110 0.000 0.827 148 A HN 0.625 nan 8.150 nan 0.000 0.443 149 E N -0.447 119.724 120.200 -0.048 0.000 2.033 149 E HA -0.183 4.168 4.350 0.001 0.000 0.199 149 E C 2.097 178.681 176.600 -0.026 0.000 1.011 149 E CA 1.453 57.851 56.400 -0.004 0.000 0.815 149 E CB -0.629 29.103 29.700 0.054 0.000 0.755 149 E HN 0.463 nan 8.360 nan 0.000 0.451 150 G N 1.052 109.822 108.800 -0.050 0.000 2.503 150 G HA2 -0.348 3.613 3.960 0.001 0.000 0.221 150 G HA3 -0.348 3.613 3.960 0.001 0.000 0.221 150 G C 1.539 176.248 174.900 -0.319 0.000 1.131 150 G CA 1.292 46.137 45.100 -0.425 0.000 0.756 150 G HN 0.385 nan 8.290 nan 0.000 0.572 151 M N -0.406 119.067 119.600 -0.212 0.000 2.134 151 M HA 0.164 4.645 4.480 0.001 0.000 0.262 151 M C 2.709 178.943 176.300 -0.110 0.000 1.076 151 M CA 1.177 56.382 55.300 -0.159 0.000 1.143 151 M CB -0.064 32.455 32.600 -0.136 0.000 1.346 151 M HN 0.110 nan 8.290 nan 0.000 0.421 152 R N -0.551 119.898 120.500 -0.085 0.000 2.112 152 R HA -0.172 4.169 4.340 0.001 0.000 0.242 152 R C 2.045 178.316 176.300 -0.047 0.000 1.137 152 R CA 2.445 58.510 56.100 -0.058 0.000 0.944 152 R CB -1.047 29.229 30.300 -0.040 0.000 0.857 152 R HN 0.447 nan 8.270 nan 0.000 0.435 153 T N -0.105 114.429 114.554 -0.033 0.000 2.699 153 T HA -0.156 4.195 4.350 0.001 0.000 0.268 153 T C 1.800 176.502 174.700 0.004 0.000 1.036 153 T CA 1.995 64.099 62.100 0.007 0.000 1.147 153 T CB -0.300 68.594 68.868 0.045 0.000 0.862 153 T HN 0.384 nan 8.240 nan 0.000 0.446 154 T N 1.958 116.490 114.554 -0.037 0.000 2.812 154 T HA -0.053 4.298 4.350 0.001 0.000 0.264 154 T C 2.341 176.975 174.700 -0.111 0.000 1.042 154 T CA 1.330 63.403 62.100 -0.044 0.000 1.140 154 T CB -0.472 68.356 68.868 -0.066 0.000 0.870 154 T HN 0.442 nan 8.240 nan 0.000 0.445 155 V N 0.391 120.242 119.914 -0.105 0.000 2.515 155 V HA 0.027 4.148 4.120 0.001 0.000 0.250 155 V C 2.292 178.318 176.094 -0.112 0.000 1.058 155 V CA 1.595 63.824 62.300 -0.118 0.000 1.064 155 V CB -0.648 31.115 31.823 -0.100 0.000 0.675 155 V HN 0.184 nan 8.190 nan 0.000 0.461 156 K N 1.469 121.817 120.400 -0.087 0.000 2.057 156 K HA 0.140 4.461 4.320 0.001 0.000 0.206 156 K C 2.179 178.722 176.600 -0.096 0.000 1.050 156 K CA 1.707 57.953 56.287 -0.069 0.000 0.935 156 K CB -0.872 31.606 32.500 -0.038 0.000 0.715 156 K HN 0.554 nan 8.250 nan 0.000 0.439 157 A N 0.602 123.331 122.820 -0.153 0.000 1.883 157 A HA -0.183 4.138 4.320 0.001 0.000 0.217 157 A C 2.211 179.645 177.584 -0.250 0.000 1.186 157 A CA 2.006 53.864 52.037 -0.298 0.000 0.624 157 A CB -0.535 18.044 19.000 -0.700 0.000 0.822 157 A HN 0.362 nan 8.150 nan 0.000 0.444 158 M N -1.222 118.240 119.600 -0.229 0.000 2.117 158 M HA -0.125 4.355 4.480 0.001 0.000 0.262 158 M C 2.323 178.538 176.300 -0.141 0.000 1.065 158 M CA 1.912 57.083 55.300 -0.215 0.000 1.114 158 M CB -0.757 31.646 32.600 -0.328 0.000 1.361 158 M HN 0.430 nan 8.290 nan 0.000 0.408 159 T N 0.563 115.046 114.554 -0.117 0.000 2.684 159 T HA -0.158 4.193 4.350 0.001 0.000 0.267 159 T C 1.276 175.959 174.700 -0.028 0.000 1.036 159 T CA 1.694 63.752 62.100 -0.070 0.000 1.148 159 T CB -0.344 68.487 68.868 -0.061 0.000 0.863 159 T HN 0.333 nan 8.240 nan 0.000 0.436 160 D N 0.786 121.169 120.400 -0.029 0.000 2.084 160 D HA -0.059 4.582 4.640 0.001 0.000 0.194 160 D C 1.979 178.291 176.300 0.019 0.000 0.990 160 D CA 0.922 54.919 54.000 -0.005 0.000 0.826 160 D CB -0.514 40.282 40.800 -0.005 0.000 0.971 160 D HN 0.247 nan 8.370 nan 0.000 0.453 161 M N 1.078 120.696 119.600 0.030 0.000 2.267 161 M HA -0.169 4.312 4.480 0.001 0.000 0.263 161 M C 1.355 177.717 176.300 0.104 0.000 1.063 161 M CA 1.418 56.760 55.300 0.070 0.000 1.090 161 M CB -0.465 32.198 32.600 0.106 0.000 1.392 161 M HN -0.099 nan 8.290 nan 0.000 0.422 162 N N -0.101 118.677 118.700 0.130 0.000 2.216 162 N HA -0.129 4.611 4.740 0.001 0.000 0.183 162 N C 1.107 176.651 175.510 0.057 0.000 1.017 162 N CA 1.659 54.785 53.050 0.128 0.000 0.861 162 N CB -0.079 38.468 38.487 0.100 0.000 0.986 162 N HN 0.426 nan 8.380 nan 0.000 0.428 163 D N -0.303 120.117 120.400 0.033 0.000 2.137 163 D HA -0.093 4.547 4.640 0.001 0.000 0.202 163 D C 1.795 178.105 176.300 0.017 0.000 0.970 163 D CA 0.520 54.531 54.000 0.019 0.000 0.837 163 D CB -0.206 40.600 40.800 0.010 0.000 0.981 163 D HN 0.306 nan 8.370 nan 0.000 0.475 164 R N 0.222 120.733 120.500 0.018 0.000 2.075 164 R HA -0.050 4.291 4.340 0.001 0.000 0.232 164 R C 0.073 176.377 176.300 0.007 0.000 1.126 164 R CA 0.979 57.087 56.100 0.012 0.000 0.963 164 R CB 0.102 30.411 30.300 0.014 0.000 0.858 164 R HN 0.132 nan 8.270 nan 0.000 0.435 165 c N 1.111 119.717 118.600 0.011 0.000 3.002 165 c HA 0.377 4.948 4.570 0.001 0.000 0.248 165 c C -1.867 172.228 174.090 0.007 0.000 1.153 165 c CA -1.411 54.915 56.329 -0.005 0.000 1.502 165 c CB 1.321 43.811 42.510 -0.032 0.000 1.805 165 c HN 0.284 nan 8.230 nan 0.000 0.450 166 P HA -0.132 nan 4.420 nan 0.000 0.222 166 P C 1.553 178.862 177.300 0.014 0.000 1.147 166 P CA 1.071 64.188 63.100 0.027 0.000 0.790 166 P CB 0.025 31.735 31.700 0.018 0.000 0.780 167 L N -3.833 117.383 121.223 -0.013 0.000 2.093 167 L HA 0.026 4.367 4.340 0.001 0.000 0.208 167 L C 0.827 177.652 176.870 -0.075 0.000 1.085 167 L CA 1.171 55.991 54.840 -0.033 0.000 0.755 167 L CB -2.475 39.562 42.059 -0.036 0.000 0.904 167 L HN -0.262 nan 8.230 nan 0.000 0.435 168 T N 0.910 115.389 114.554 -0.125 0.000 2.916 168 T HA 0.192 4.543 4.350 0.001 0.000 0.303 168 T C 0.508 174.955 174.700 -0.421 0.000 1.025 168 T CA -0.110 61.825 62.100 -0.274 0.000 1.142 168 T CB 0.966 69.629 68.868 -0.342 0.000 0.947 168 T HN 0.293 nan 8.240 nan 0.000 0.544 169 S N 1.241 116.696 115.700 -0.409 0.000 2.672 169 S HA 0.600 5.070 4.470 0.001 0.000 0.276 169 S C -0.998 173.244 174.600 -0.596 0.000 1.207 169 S CA -0.584 57.403 58.200 -0.356 0.000 1.002 169 S CB 0.360 63.448 63.200 -0.187 0.000 0.998 169 S HN 0.561 nan 8.310 nan 0.000 0.542 170 Y N -0.338 119.920 120.300 -0.069 0.000 2.499 170 Y HA 0.631 5.181 4.550 0.001 0.000 0.347 170 Y C -0.425 175.434 175.900 -0.068 0.000 0.987 170 Y CA -0.877 57.187 58.100 -0.061 0.000 1.044 170 Y CB 1.550 39.986 38.460 -0.041 0.000 1.245 170 Y HN 0.243 nan 8.280 nan 0.000 0.461 171 V N 4.437 124.406 119.914 0.092 0.000 2.577 171 V HA 0.492 4.613 4.120 0.001 0.000 0.303 171 V C -0.760 175.414 176.094 0.133 0.000 1.042 171 V CA -0.780 61.545 62.300 0.041 0.000 0.872 171 V CB 1.717 33.459 31.823 -0.134 0.000 0.998 171 V HN 0.559 nan 8.190 nan 0.000 0.423 172 I N 3.948 124.638 120.570 0.200 0.000 2.465 172 I HA 0.902 5.073 4.170 0.001 0.000 0.291 172 I C 0.025 176.260 176.117 0.196 0.000 1.014 172 I CA -0.580 60.819 61.300 0.164 0.000 1.093 172 I CB 2.035 40.087 38.000 0.087 0.000 1.267 172 I HN 0.677 nan 8.210 nan 0.000 0.431 173 A N 4.004 126.910 122.820 0.143 0.000 2.515 173 A HA 0.970 5.291 4.320 0.001 0.000 0.298 173 A C -0.643 176.976 177.584 0.058 0.000 1.059 173 A CA -0.553 51.540 52.037 0.093 0.000 0.698 173 A CB 1.948 21.039 19.000 0.152 0.000 1.289 173 A HN 0.875 nan 8.150 nan 0.000 0.404 174 G N -0.334 108.482 108.800 0.028 0.000 2.718 174 G HA2 0.647 4.608 3.960 0.001 0.000 0.295 174 G HA3 0.647 4.608 3.960 0.001 0.000 0.295 174 G C -1.833 173.129 174.900 0.102 0.000 1.421 174 G CA -0.463 44.669 45.100 0.054 0.000 0.902 174 G HN 1.195 nan 8.290 nan 0.000 0.501 175 F N 1.777 121.705 119.950 -0.037 0.000 2.532 175 F HA 0.597 5.125 4.527 0.001 0.000 0.321 175 F C 1.218 177.030 175.800 0.020 0.000 1.089 175 F CA 0.308 58.279 58.000 -0.049 0.000 0.926 175 F CB 2.084 41.056 39.000 -0.047 0.000 1.168 175 F HN 1.343 nan 8.300 nan 0.000 0.459 176 S N 2.934 118.077 115.700 -0.929 0.000 4.149 176 S HA -0.497 3.974 4.470 0.001 0.000 0.538 176 S C 1.651 176.137 174.600 -0.190 0.000 1.403 176 S CA 1.997 59.858 58.200 -0.564 0.000 3.774 176 S CB -1.721 61.079 63.200 -0.666 0.000 1.805 176 S HN 1.025 nan 8.310 nan 0.000 0.471 177 Q N 1.740 121.490 119.800 -0.084 0.000 2.112 177 Q HA -0.075 4.266 4.340 0.001 0.000 0.206 177 Q C 2.480 178.496 176.000 0.028 0.000 0.987 177 Q CA 2.205 58.056 55.803 0.080 0.000 0.858 177 Q CB -1.266 27.569 28.738 0.162 0.000 0.905 177 Q HN 0.892 nan 8.270 nan 0.000 0.420 178 G N -0.134 108.686 108.800 0.032 0.000 2.432 178 G HA2 -0.214 3.746 3.960 0.001 0.000 0.219 178 G HA3 -0.214 3.746 3.960 0.001 0.000 0.219 178 G C 1.392 176.274 174.900 -0.029 0.000 1.135 178 G CA 0.779 45.877 45.100 -0.003 0.000 0.767 178 G HN 0.505 nan 8.290 nan 0.000 0.550 179 A N 0.416 123.216 122.820 -0.032 0.000 1.929 179 A HA 0.121 4.442 4.320 0.001 0.000 0.216 179 A C 2.658 180.230 177.584 -0.020 0.000 1.176 179 A CA 1.990 54.006 52.037 -0.035 0.000 0.628 179 A CB -0.646 18.319 19.000 -0.058 0.000 0.816 179 A HN 0.888 nan 8.150 nan 0.000 0.444 180 V N -0.856 119.051 119.914 -0.012 0.000 2.453 180 V HA -0.155 3.966 4.120 0.001 0.000 0.247 180 V C 2.111 178.190 176.094 -0.026 0.000 1.048 180 V CA 1.857 64.159 62.300 0.004 0.000 1.049 180 V CB -0.659 31.186 31.823 0.037 0.000 0.672 180 V HN 0.490 nan 8.190 nan 0.000 0.457 181 I N 1.388 121.917 120.570 -0.068 0.000 2.179 181 I HA -0.175 3.995 4.170 0.001 0.000 0.242 181 I C 3.025 179.099 176.117 -0.073 0.000 1.088 181 I CA 1.862 63.097 61.300 -0.107 0.000 1.357 181 I CB -0.878 37.004 38.000 -0.196 0.000 1.051 181 I HN 0.424 nan 8.210 nan 0.000 0.409 182 A N 1.077 123.862 122.820 -0.058 0.000 1.902 182 A HA -0.130 4.191 4.320 0.001 0.000 0.217 182 A C 2.448 180.024 177.584 -0.012 0.000 1.181 182 A CA 1.964 53.977 52.037 -0.040 0.000 0.623 182 A CB -1.458 17.522 19.000 -0.033 0.000 0.818 182 A HN 0.476 nan 8.150 nan 0.000 0.443 183 G N -0.188 108.626 108.800 0.024 0.000 2.421 183 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 183 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 183 G C 1.139 176.152 174.900 0.188 0.000 1.171 183 G CA 1.225 46.417 45.100 0.153 0.000 0.775 183 G HN 0.453 nan 8.290 nan 0.000 0.543 184 D N 0.543 120.986 120.400 0.072 0.000 2.149 184 D HA -0.077 4.564 4.640 0.001 0.000 0.198 184 D C 2.492 178.807 176.300 0.024 0.000 0.990 184 D CA 0.485 54.502 54.000 0.028 0.000 0.839 184 D CB -0.151 40.633 40.800 -0.027 0.000 0.948 184 D HN 0.381 nan 8.370 nan 0.000 0.460 185 I N 1.070 121.642 120.570 0.004 0.000 2.163 185 I HA -0.254 3.917 4.170 0.001 0.000 0.240 185 I C 2.493 178.618 176.117 0.014 0.000 1.081 185 I CA 1.080 62.368 61.300 -0.019 0.000 1.353 185 I CB -0.211 37.757 38.000 -0.053 0.000 1.054 185 I HN -0.077 nan 8.210 nan 0.000 0.407 186 A N -0.256 122.593 122.820 0.047 0.000 1.917 186 A HA -0.292 4.029 4.320 0.001 0.000 0.219 186 A C 2.474 180.169 177.584 0.186 0.000 1.182 186 A CA 2.373 54.458 52.037 0.080 0.000 0.633 186 A CB -1.016 17.980 19.000 -0.006 0.000 0.819 186 A HN 0.419 nan 8.150 nan 0.000 0.448 187 S N -0.290 115.563 115.700 0.255 0.000 2.365 187 S HA -0.245 4.225 4.470 0.001 0.000 0.225 187 S C 1.714 176.351 174.600 0.062 0.000 1.039 187 S CA 2.034 60.324 58.200 0.151 0.000 1.033 187 S CB -0.563 62.661 63.200 0.040 0.000 0.887 187 S HN 0.606 nan 8.310 nan 0.000 0.447 188 D N 1.021 121.440 120.400 0.031 0.000 2.084 188 D HA -0.017 4.624 4.640 0.001 0.000 0.196 188 D C 1.972 178.273 176.300 0.001 0.000 0.985 188 D CA 1.238 55.239 54.000 0.001 0.000 0.826 188 D CB -0.572 40.215 40.800 -0.020 0.000 0.978 188 D HN 0.452 nan 8.370 nan 0.000 0.456 189 I N 1.111 121.681 120.570 -0.001 0.000 2.151 189 I HA -0.216 3.955 4.170 0.001 0.000 0.243 189 I C 2.484 178.611 176.117 0.017 0.000 1.080 189 I CA 1.521 62.817 61.300 -0.008 0.000 1.339 189 I CB -0.523 37.464 38.000 -0.022 0.000 1.039 189 I HN 0.040 nan 8.210 nan 0.000 0.409 190 G N 0.327 109.155 108.800 0.046 0.000 2.448 190 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 190 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 190 G C 1.189 176.114 174.900 0.042 0.000 1.127 190 G CA 0.639 45.777 45.100 0.064 0.000 0.766 190 G HN 0.445 nan 8.290 nan 0.000 0.552 191 N N 0.331 119.046 118.700 0.025 0.000 2.273 191 N HA 0.168 4.909 4.740 0.001 0.000 0.231 191 N C 1.248 176.760 175.510 0.003 0.000 1.134 191 N CA 0.426 53.482 53.050 0.011 0.000 0.856 191 N CB 0.738 39.225 38.487 0.001 0.000 1.068 191 N HN 0.299 nan 8.380 nan 0.000 0.510 192 G N 1.939 110.741 108.800 0.003 0.000 2.249 192 G HA2 -0.321 3.639 3.960 0.001 0.000 0.273 192 G HA3 -0.321 3.639 3.960 0.001 0.000 0.273 192 G C 0.783 175.677 174.900 -0.010 0.000 1.036 192 G CA 0.041 45.139 45.100 -0.003 0.000 0.824 192 G HN 0.411 nan 8.290 nan 0.000 0.504 193 R N -0.112 120.380 120.500 -0.014 0.000 2.334 193 R HA 0.420 4.761 4.340 0.001 0.000 0.216 193 R C 1.595 177.877 176.300 -0.030 0.000 0.905 193 R CA 0.566 56.654 56.100 -0.021 0.000 1.064 193 R CB 0.247 30.534 30.300 -0.021 0.000 1.046 193 R HN 1.435 nan 8.270 nan 0.000 0.508 194 G N 1.781 110.560 108.800 -0.034 0.000 2.725 194 G HA2 -0.204 3.756 3.960 0.001 0.000 0.220 194 G HA3 -0.204 3.756 3.960 0.001 0.000 0.220 194 G C -2.142 172.717 174.900 -0.070 0.000 1.357 194 G CA -0.540 44.530 45.100 -0.050 0.000 0.866 194 G HN 0.026 nan 8.290 nan 0.000 0.548 195 P HA 0.283 nan 4.420 nan 0.000 0.245 195 P C 0.396 177.629 177.300 -0.112 0.000 1.212 195 P CA 0.712 63.751 63.100 -0.102 0.000 0.774 195 P CB 0.362 31.986 31.700 -0.127 0.000 0.999 196 V N 0.034 119.874 119.914 -0.124 0.000 3.102 196 V HA 0.302 4.422 4.120 0.001 0.000 0.312 196 V C -0.467 175.597 176.094 -0.050 0.000 1.135 196 V CA -0.715 61.519 62.300 -0.110 0.000 1.022 196 V CB 2.322 33.996 31.823 -0.248 0.000 1.056 196 V HN -0.231 nan 8.190 nan 0.000 0.436 197 D N 1.456 121.850 120.400 -0.010 0.000 2.341 197 D HA 0.155 4.795 4.640 0.001 0.000 0.245 197 D C 1.061 177.372 176.300 0.017 0.000 1.106 197 D CA -0.156 53.848 54.000 0.006 0.000 0.905 197 D CB 1.013 41.823 40.800 0.017 0.000 1.202 197 D HN 0.664 nan 8.370 nan 0.000 0.426 198 E N 2.203 122.413 120.200 0.017 0.000 2.065 198 E HA -0.282 4.069 4.350 0.001 0.000 0.201 198 E C 0.846 177.468 176.600 0.037 0.000 1.016 198 E CA 1.627 58.043 56.400 0.026 0.000 0.818 198 E CB -0.001 29.716 29.700 0.028 0.000 0.749 198 E HN 0.627 nan 8.360 nan 0.000 0.453 199 D N 0.220 120.640 120.400 0.034 0.000 2.309 199 D HA -0.163 4.478 4.640 0.001 0.000 0.212 199 D C 1.994 178.318 176.300 0.041 0.000 0.968 199 D CA 0.443 54.463 54.000 0.033 0.000 0.882 199 D CB -0.437 40.378 40.800 0.025 0.000 0.918 199 D HN 0.260 nan 8.370 nan 0.000 0.503 200 L N 0.415 121.677 121.223 0.065 0.000 2.554 200 L HA 0.070 4.411 4.340 0.001 0.000 0.226 200 L C 0.484 177.443 176.870 0.148 0.000 1.137 200 L CA 0.272 55.176 54.840 0.106 0.000 0.863 200 L CB 0.296 42.464 42.059 0.181 0.000 0.985 200 L HN -0.152 nan 8.230 nan 0.000 0.451 201 V N 0.254 120.232 119.914 0.106 0.000 2.350 201 V HA 0.093 4.214 4.120 0.001 0.000 0.276 201 V C 1.081 177.209 176.094 0.057 0.000 1.028 201 V CA -0.444 61.919 62.300 0.104 0.000 0.860 201 V CB 1.695 33.564 31.823 0.078 0.000 0.990 201 V HN 0.053 nan 8.190 nan 0.000 0.453 202 L N 4.043 125.280 121.223 0.023 0.000 2.072 202 L HA 0.348 4.689 4.340 0.001 0.000 0.205 202 L C 1.152 178.032 176.870 0.017 0.000 1.079 202 L CA 1.828 56.648 54.840 -0.033 0.000 0.752 202 L CB -0.582 41.393 42.059 -0.140 0.000 0.906 202 L HN 0.902 nan 8.230 nan 0.000 0.436 203 G N -2.488 106.372 108.800 0.099 0.000 2.377 203 G HA2 0.479 4.440 3.960 0.001 0.000 0.297 203 G HA3 0.479 4.440 3.960 0.001 0.000 0.297 203 G C -2.107 173.106 174.900 0.521 0.000 1.547 203 G CA -0.551 44.752 45.100 0.338 0.000 0.833 203 G HN -0.209 nan 8.290 nan 0.000 0.583 204 V N 0.056 120.206 119.914 0.395 0.000 2.789 204 V HA 0.846 4.967 4.120 0.001 0.000 0.311 204 V C -0.204 175.779 176.094 -0.184 0.000 1.073 204 V CA -0.667 61.732 62.300 0.165 0.000 0.921 204 V CB 2.246 34.037 31.823 -0.054 0.000 1.009 204 V HN 0.911 nan 8.190 nan 0.000 0.426 205 T N 5.476 119.837 114.554 -0.320 0.000 2.879 205 T HA 0.671 5.022 4.350 0.001 0.000 0.290 205 T C -0.766 173.767 174.700 -0.279 0.000 0.993 205 T CA -0.334 61.468 62.100 -0.496 0.000 0.975 205 T CB 0.988 69.360 68.868 -0.826 0.000 0.981 205 T HN 0.403 nan 8.240 nan 0.000 0.439 206 L N 4.374 125.432 121.223 -0.275 0.000 2.333 206 L HA 0.660 5.001 4.340 0.001 0.000 0.280 206 L C -0.553 176.180 176.870 -0.228 0.000 1.004 206 L CA -0.943 53.783 54.840 -0.190 0.000 0.820 206 L CB 1.505 43.477 42.059 -0.146 0.000 1.247 206 L HN 0.500 nan 8.230 nan 0.000 0.416 207 I N 3.021 123.483 120.570 -0.180 0.000 2.378 207 I HA 0.478 4.649 4.170 0.001 0.000 0.291 207 I C 0.717 176.746 176.117 -0.146 0.000 0.992 207 I CA -0.818 60.322 61.300 -0.266 0.000 1.154 207 I CB 1.823 39.665 38.000 -0.263 0.000 1.315 207 I HN 0.857 nan 8.210 nan 0.000 0.448 208 A N 3.980 126.679 122.820 -0.202 0.000 2.519 208 A HA -0.226 4.095 4.320 0.001 0.000 0.297 208 A C 0.008 177.571 177.584 -0.035 0.000 1.472 208 A CA 0.616 52.647 52.037 -0.009 0.000 0.739 208 A CB -1.577 17.558 19.000 0.224 0.000 1.096 208 A HN 0.851 nan 8.150 nan 0.000 0.414 209 D N 0.142 120.521 120.400 -0.035 0.000 2.339 209 D HA 0.458 5.099 4.640 0.001 0.000 0.241 209 D C 1.475 177.779 176.300 0.007 0.000 1.183 209 D CA 0.700 54.692 54.000 -0.014 0.000 0.859 209 D CB 0.497 41.300 40.800 0.004 0.000 1.067 209 D HN 0.490 nan 8.370 nan 0.000 0.484 210 G N 3.888 112.692 108.800 0.006 0.000 2.653 210 G HA2 -0.195 3.766 3.960 0.001 0.000 0.212 210 G HA3 -0.195 3.766 3.960 0.001 0.000 0.212 210 G C 1.230 176.131 174.900 0.002 0.000 1.138 210 G CA 0.117 45.220 45.100 0.005 0.000 0.782 210 G HN 0.465 nan 8.290 nan 0.000 0.535 211 R N -0.464 120.040 120.500 0.007 0.000 2.472 211 R HA 0.151 4.492 4.340 0.001 0.000 0.279 211 R C 0.714 177.007 176.300 -0.011 0.000 0.953 211 R CA -0.541 55.550 56.100 -0.015 0.000 1.088 211 R CB 0.352 30.642 30.300 -0.016 0.000 1.197 211 R HN 0.230 nan 8.270 nan 0.000 0.536 212 R N 1.890 122.399 120.500 0.016 0.000 2.522 212 R HA -0.035 4.306 4.340 0.001 0.000 0.284 212 R C -0.743 175.561 176.300 0.006 0.000 1.032 212 R CA 0.805 56.925 56.100 0.032 0.000 1.049 212 R CB 0.473 30.796 30.300 0.038 0.000 0.956 212 R HN 0.055 nan 8.270 nan 0.000 0.422 213 Q N 3.748 123.547 119.800 -0.003 0.000 2.365 213 Q HA 0.323 4.664 4.340 0.001 0.000 0.269 213 Q C -0.513 175.493 176.000 0.010 0.000 1.061 213 Q CA -0.934 54.861 55.803 -0.014 0.000 0.816 213 Q CB 2.365 31.070 28.738 -0.055 0.000 1.325 213 Q HN 0.436 nan 8.270 nan 0.000 0.446 214 M N 1.169 120.778 119.600 0.014 0.000 2.245 214 M HA 0.114 4.594 4.480 0.001 0.000 0.344 214 M C 1.154 177.465 176.300 0.018 0.000 1.170 214 M CA 1.541 56.855 55.300 0.024 0.000 1.135 214 M CB 0.106 32.721 32.600 0.024 0.000 1.574 214 M HN 1.101 nan 8.290 nan 0.000 0.452 215 G N 2.501 111.318 108.800 0.029 0.000 2.358 215 G HA2 -0.213 3.748 3.960 0.001 0.000 0.224 215 G HA3 -0.213 3.748 3.960 0.001 0.000 0.224 215 G C 0.017 174.940 174.900 0.038 0.000 1.073 215 G CA 0.112 45.229 45.100 0.027 0.000 0.635 215 G HN 0.716 nan 8.290 nan 0.000 0.509 216 V N 1.724 121.656 119.914 0.029 0.000 2.364 216 V HA 0.698 4.819 4.120 0.001 0.000 0.272 216 V C 0.709 176.930 176.094 0.211 0.000 1.036 216 V CA 1.329 63.652 62.300 0.038 0.000 0.880 216 V CB 0.490 32.236 31.823 -0.128 0.000 0.991 216 V HN 2.479 nan 8.190 nan 0.000 0.460 217 G N 5.570 114.565 108.800 0.326 0.000 2.730 217 G HA2 -0.117 3.844 3.960 0.001 0.000 0.686 217 G HA3 -0.117 3.844 3.960 0.001 0.000 0.686 217 G C -0.801 174.183 174.900 0.140 0.000 1.343 217 G CA -0.541 44.759 45.100 0.334 0.000 0.826 217 G HN 0.981 nan 8.290 nan 0.000 0.582 218 Q N 0.178 120.017 119.800 0.065 0.000 2.304 218 Q HA 0.332 4.672 4.340 0.001 0.000 0.260 218 Q C -0.179 175.828 176.000 0.013 0.000 0.965 218 Q CA -0.128 55.700 55.803 0.041 0.000 0.898 218 Q CB 1.380 30.141 28.738 0.038 0.000 1.196 218 Q HN 0.588 nan 8.270 nan 0.000 0.402 219 D N 2.076 122.491 120.400 0.024 0.000 2.479 219 D HA 0.214 4.855 4.640 0.001 0.000 0.218 219 D C -1.016 175.287 176.300 0.005 0.000 1.131 219 D CA -0.275 53.736 54.000 0.018 0.000 0.916 219 D CB 0.405 41.226 40.800 0.034 0.000 1.022 219 D HN 0.090 nan 8.370 nan 0.000 0.515 220 V N 3.433 123.327 119.914 -0.035 0.000 2.432 220 V HA 0.734 4.855 4.120 0.001 0.000 0.275 220 V C 1.192 177.332 176.094 0.076 0.000 1.043 220 V CA 0.453 62.711 62.300 -0.071 0.000 0.925 220 V CB 0.520 32.131 31.823 -0.354 0.000 0.985 220 V HN 0.819 nan 8.190 nan 0.000 0.466 221 G N 7.215 115.971 108.800 -0.074 0.000 2.615 221 G HA2 -0.104 3.857 3.960 0.001 0.000 0.218 221 G HA3 -0.104 3.857 3.960 0.001 0.000 0.218 221 G C -2.595 172.143 174.900 -0.269 0.000 1.339 221 G CA -0.327 44.561 45.100 -0.352 0.000 0.884 221 G HN 0.599 nan 8.290 nan 0.000 0.559 222 P HA 0.220 nan 4.420 nan 0.000 0.235 222 P C -0.002 177.282 177.300 -0.028 0.000 1.725 222 P CA -0.645 62.312 63.100 -0.237 0.000 0.894 222 P CB -0.479 31.041 31.700 -0.300 0.000 1.704 223 N N 2.274 121.034 118.700 0.099 0.000 2.407 223 N HA 0.074 4.815 4.740 0.001 0.000 0.250 223 N C -2.082 173.496 175.510 0.114 0.000 1.236 223 N CA -0.836 52.330 53.050 0.194 0.000 0.879 223 N CB -0.398 38.191 38.487 0.171 0.000 1.088 223 N HN 0.182 nan 8.380 nan 0.000 0.450 224 P HA 0.217 nan 4.420 nan 0.000 0.278 224 P C -0.925 176.416 177.300 0.069 0.000 1.238 224 P CA -0.548 62.603 63.100 0.084 0.000 0.794 224 P CB 0.527 32.280 31.700 0.088 0.000 0.955 225 A N 1.970 124.821 122.820 0.051 0.000 2.440 225 A HA 0.609 4.930 4.320 0.001 0.000 0.251 225 A C 0.797 178.408 177.584 0.044 0.000 1.089 225 A CA 0.934 52.997 52.037 0.043 0.000 0.779 225 A CB -0.703 18.317 19.000 0.033 0.000 1.022 225 A HN 0.799 nan 8.150 nan 0.000 0.492 226 G N 0.790 109.616 108.800 0.042 0.000 2.404 226 G HA2 0.515 4.476 3.960 0.001 0.000 0.253 226 G HA3 0.515 4.476 3.960 0.001 0.000 0.253 226 G C -1.280 173.644 174.900 0.040 0.000 1.253 226 G CA 0.009 45.135 45.100 0.043 0.000 0.917 226 G HN 1.489 nan 8.290 nan 0.000 0.480 227 Q N -1.133 118.693 119.800 0.043 0.000 2.575 227 Q HA 0.605 4.945 4.340 0.001 0.000 0.290 227 Q C 0.079 176.102 176.000 0.039 0.000 0.963 227 Q CA -0.739 55.084 55.803 0.032 0.000 0.783 227 Q CB 1.337 30.086 28.738 0.018 0.000 1.467 227 Q HN 1.452 nan 8.270 nan 0.000 0.402 228 G N -0.080 108.733 108.800 0.022 0.000 2.544 228 G HA2 0.332 4.293 3.960 0.001 0.000 0.242 228 G HA3 0.332 4.293 3.960 0.001 0.000 0.242 228 G C 0.841 175.742 174.900 0.002 0.000 1.247 228 G CA -0.039 45.072 45.100 0.018 0.000 0.840 228 G HN 0.790 nan 8.290 nan 0.000 0.578 229 A N 0.499 123.315 122.820 -0.008 0.000 1.978 229 A HA -0.080 4.241 4.320 0.001 0.000 0.220 229 A C 1.997 179.494 177.584 -0.144 0.000 1.170 229 A CA 1.846 53.816 52.037 -0.112 0.000 0.636 229 A CB -0.285 18.614 19.000 -0.168 0.000 0.810 229 A HN 0.756 nan 8.150 nan 0.000 0.448 230 E N -0.748 119.404 120.200 -0.079 0.000 2.418 230 E HA -0.077 4.273 4.350 0.001 0.000 0.197 230 E C 1.326 177.890 176.600 -0.060 0.000 1.026 230 E CA 0.298 56.664 56.400 -0.056 0.000 0.862 230 E CB -0.024 29.663 29.700 -0.022 0.000 0.799 230 E HN 0.575 nan 8.360 nan 0.000 0.518 231 I N 0.280 120.818 120.570 -0.055 0.000 2.499 231 I HA -0.144 4.027 4.170 0.001 0.000 0.243 231 I C 2.772 178.892 176.117 0.004 0.000 1.085 231 I CA 1.391 62.663 61.300 -0.047 0.000 1.422 231 I CB -1.562 36.413 38.000 -0.042 0.000 1.165 231 I HN 0.098 nan 8.210 nan 0.000 0.440 232 T N -0.543 114.007 114.554 -0.007 0.000 3.035 232 T HA -0.052 4.298 4.350 0.001 0.000 0.268 232 T C 1.336 176.024 174.700 -0.020 0.000 1.109 232 T CA 0.870 62.976 62.100 0.009 0.000 1.119 232 T CB -0.152 68.742 68.868 0.043 0.000 0.900 232 T HN 0.052 nan 8.240 nan 0.000 0.503 233 L N 0.656 121.836 121.223 -0.071 0.000 2.818 233 L HA 0.418 4.758 4.340 0.001 0.000 0.243 233 L C 1.602 178.472 176.870 -0.001 0.000 1.185 233 L CA -0.033 54.747 54.840 -0.100 0.000 0.988 233 L CB -0.270 41.630 42.059 -0.265 0.000 1.292 233 L HN 0.334 nan 8.230 nan 0.000 0.519 234 H N 0.861 119.889 119.070 -0.070 0.000 2.352 234 H HA -0.238 4.319 4.556 0.001 0.000 0.299 234 H C 2.060 177.364 175.328 -0.040 0.000 1.097 234 H CA 2.292 58.310 56.048 -0.049 0.000 1.311 234 H CB 0.390 30.128 29.762 -0.040 0.000 1.377 234 H HN 0.496 nan 8.280 nan 0.000 0.504 235 E N 0.291 120.424 120.200 -0.112 0.000 2.077 235 E HA -0.075 4.276 4.350 0.001 0.000 0.193 235 E C 0.318 176.859 176.600 -0.100 0.000 0.989 235 E CA 0.921 57.230 56.400 -0.152 0.000 0.800 235 E CB -0.292 29.356 29.700 -0.087 0.000 0.746 235 E HN 0.188 nan 8.360 nan 0.000 0.452 236 V N 4.056 123.934 119.914 -0.061 0.000 2.441 236 V HA -0.040 4.081 4.120 0.001 0.000 0.279 236 V C -1.262 174.807 176.094 -0.041 0.000 0.990 236 V CA -0.155 62.117 62.300 -0.046 0.000 1.116 236 V CB 0.201 31.997 31.823 -0.044 0.000 0.977 236 V HN 0.401 nan 8.190 nan 0.000 0.470 237 P HA -0.121 nan 4.420 nan 0.000 0.212 237 P C 1.670 178.958 177.300 -0.020 0.000 1.180 237 P CA 1.668 64.747 63.100 -0.035 0.000 0.902 237 P CB 0.213 31.890 31.700 -0.037 0.000 0.778 238 A N 0.573 123.384 122.820 -0.015 0.000 1.954 238 A HA -0.239 4.082 4.320 0.001 0.000 0.222 238 A C 2.501 180.092 177.584 0.011 0.000 1.199 238 A CA 2.304 54.341 52.037 -0.000 0.000 0.657 238 A CB -1.842 17.164 19.000 0.010 0.000 0.823 238 A HN 0.155 nan 8.150 nan 0.000 0.463 239 L N -1.099 120.131 121.223 0.012 0.000 1.990 239 L HA -0.242 4.099 4.340 0.001 0.000 0.213 239 L C 2.915 179.792 176.870 0.012 0.000 1.072 239 L CA 1.801 56.654 54.840 0.021 0.000 0.755 239 L CB -0.849 41.213 42.059 0.005 0.000 0.889 239 L HN 0.538 nan 8.230 nan 0.000 0.432 240 S N -0.355 115.346 115.700 0.002 0.000 2.359 240 S HA -0.267 4.204 4.470 0.001 0.000 0.222 240 S C 2.134 176.728 174.600 -0.009 0.000 1.038 240 S CA 1.548 59.747 58.200 -0.002 0.000 1.051 240 S CB -0.287 62.909 63.200 -0.007 0.000 0.944 240 S HN 0.464 nan 8.310 nan 0.000 0.433 241 A N 0.523 123.336 122.820 -0.012 0.000 1.997 241 A HA -0.085 4.236 4.320 0.001 0.000 0.221 241 A C 1.934 179.507 177.584 -0.018 0.000 1.172 241 A CA 1.549 53.576 52.037 -0.017 0.000 0.645 241 A CB -0.602 18.389 19.000 -0.016 0.000 0.813 241 A HN 0.526 nan 8.150 nan 0.000 0.454 242 L N -1.780 119.438 121.223 -0.009 0.000 2.591 242 L HA 0.297 4.638 4.340 0.001 0.000 0.228 242 L C 1.561 178.434 176.870 0.004 0.000 1.133 242 L CA 1.242 56.076 54.840 -0.010 0.000 0.880 242 L CB -0.094 41.964 42.059 -0.001 0.000 1.033 242 L HN 0.680 nan 8.230 nan 0.000 0.450 243 G N -0.325 108.470 108.800 -0.009 0.000 2.168 243 G HA2 -0.130 3.831 3.960 0.001 0.000 0.197 243 G HA3 -0.130 3.831 3.960 0.001 0.000 0.197 243 G C -0.111 174.766 174.900 -0.039 0.000 0.997 243 G CA 0.107 45.193 45.100 -0.024 0.000 0.658 243 G HN 0.187 nan 8.290 nan 0.000 0.513 244 L N 0.269 121.480 121.223 -0.019 0.000 2.489 244 L HA 0.664 5.005 4.340 0.001 0.000 0.257 244 L C 0.091 176.990 176.870 0.049 0.000 1.215 244 L CA -0.471 54.369 54.840 -0.000 0.000 0.915 244 L CB -0.543 41.403 42.059 -0.189 0.000 1.146 244 L HN 0.494 nan 8.230 nan 0.000 0.494 245 T N 0.951 115.544 114.554 0.065 0.000 2.851 245 T HA 0.442 4.792 4.350 0.001 0.000 0.298 245 T C 0.553 175.304 174.700 0.084 0.000 0.977 245 T CA -0.436 61.696 62.100 0.052 0.000 1.126 245 T CB 0.574 69.460 68.868 0.030 0.000 0.916 245 T HN 0.419 nan 8.240 nan 0.000 0.529 246 M N 5.492 125.129 119.600 0.062 0.000 2.266 246 M HA 0.142 4.623 4.480 0.001 0.000 0.340 246 M C 1.573 177.938 176.300 0.108 0.000 1.486 246 M CA -0.041 55.294 55.300 0.059 0.000 1.209 246 M CB -0.009 32.600 32.600 0.015 0.000 1.714 246 M HN 0.951 nan 8.290 nan 0.000 0.459 247 T N -0.567 114.008 114.554 0.036 0.000 3.129 247 T HA 0.366 4.717 4.350 0.001 0.000 0.251 247 T C 1.048 175.590 174.700 -0.263 0.000 1.117 247 T CA 0.240 62.330 62.100 -0.017 0.000 1.034 247 T CB -0.249 68.601 68.868 -0.031 0.000 0.968 247 T HN 0.920 nan 8.240 nan 0.000 0.526 248 G N 2.263 110.798 108.800 -0.443 0.000 2.641 248 G HA2 -0.137 3.823 3.960 0.001 0.000 0.254 248 G HA3 -0.137 3.823 3.960 0.001 0.000 0.254 248 G C -2.807 171.828 174.900 -0.443 0.000 1.315 248 G CA -0.657 43.918 45.100 -0.875 0.000 0.907 248 G HN 0.510 nan 8.290 nan 0.000 0.572 249 P HA 0.315 nan 4.420 nan 0.000 0.269 249 P C 0.054 177.230 177.300 -0.206 0.000 1.209 249 P CA -0.055 62.908 63.100 -0.228 0.000 0.776 249 P CB 0.435 32.033 31.700 -0.170 0.000 0.876 250 R N 3.783 124.158 120.500 -0.209 0.000 2.316 250 R HA 0.227 4.568 4.340 0.001 0.000 0.314 250 R C -2.033 174.160 176.300 -0.178 0.000 1.069 250 R CA -1.423 54.558 56.100 -0.198 0.000 0.959 250 R CB -0.281 29.863 30.300 -0.260 0.000 0.987 250 R HN 0.400 nan 8.270 nan 0.000 0.446 251 P HA 0.046 nan 4.420 nan 0.000 0.271 251 P C 0.491 177.736 177.300 -0.090 0.000 1.233 251 P CA 0.369 63.413 63.100 -0.093 0.000 0.764 251 P CB 0.894 32.555 31.700 -0.065 0.000 0.825 252 G N 2.585 111.334 108.800 -0.084 0.000 2.168 252 G HA2 -0.060 3.900 3.960 0.001 0.000 0.263 252 G HA3 -0.060 3.900 3.960 0.001 0.000 0.263 252 G C 0.717 175.558 174.900 -0.100 0.000 0.977 252 G CA 0.433 45.491 45.100 -0.070 0.000 0.659 252 G HN 0.978 nan 8.290 nan 0.000 0.533 253 G N -0.750 107.939 108.800 -0.184 0.000 2.578 253 G HA2 -0.081 3.880 3.960 0.001 0.000 0.275 253 G HA3 -0.081 3.880 3.960 0.001 0.000 0.275 253 G C 0.429 175.138 174.900 -0.318 0.000 1.271 253 G CA 0.563 45.463 45.100 -0.333 0.000 0.941 253 G HN 1.010 nan 8.290 nan 0.000 0.564 254 F N 3.343 123.286 119.950 -0.012 0.000 2.731 254 F HA 0.421 4.949 4.527 0.001 0.000 0.304 254 F C 2.226 178.026 175.800 -0.000 0.000 1.133 254 F CA 1.145 59.141 58.000 -0.007 0.000 1.380 254 F CB -0.406 38.594 39.000 -0.000 0.000 1.079 254 F HN 1.378 nan 8.300 nan 0.000 0.550 255 G N 1.493 110.359 108.800 0.110 0.000 2.651 255 G HA2 -0.385 3.576 3.960 0.001 0.000 0.315 255 G HA3 -0.385 3.576 3.960 0.001 0.000 0.315 255 G C 1.456 176.407 174.900 0.086 0.000 1.258 255 G CA 0.672 45.815 45.100 0.072 0.000 1.002 255 G HN 0.551 nan 8.290 nan 0.000 0.551 256 A N -0.717 122.145 122.820 0.070 0.000 2.168 256 A HA 0.448 4.769 4.320 0.001 0.000 0.215 256 A C 2.402 180.031 177.584 0.075 0.000 1.152 256 A CA 1.734 53.809 52.037 0.062 0.000 0.716 256 A CB -0.214 18.813 19.000 0.046 0.000 0.794 256 A HN 0.754 nan 8.150 nan 0.000 0.465 257 L N -1.093 120.188 121.223 0.097 0.000 2.591 257 L HA -0.024 4.317 4.340 0.001 0.000 0.228 257 L C 1.708 178.640 176.870 0.103 0.000 1.133 257 L CA 0.595 55.489 54.840 0.088 0.000 0.880 257 L CB -0.209 41.894 42.059 0.074 0.000 1.033 257 L HN 0.391 nan 8.230 nan 0.000 0.450 258 D N 0.981 121.474 120.400 0.156 0.000 2.190 258 D HA -0.238 4.403 4.640 0.001 0.000 0.200 258 D C 1.886 178.258 176.300 0.121 0.000 0.992 258 D CA 1.488 55.603 54.000 0.192 0.000 0.854 258 D CB 0.201 41.101 40.800 0.167 0.000 0.936 258 D HN 0.386 nan 8.370 nan 0.000 0.462 259 N N -0.171 118.586 118.700 0.094 0.000 2.463 259 N HA -0.068 4.673 4.740 0.001 0.000 0.181 259 N C 0.961 176.528 175.510 0.094 0.000 1.078 259 N CA 0.395 53.496 53.050 0.086 0.000 0.902 259 N CB -0.021 38.513 38.487 0.078 0.000 0.970 259 N HN 0.263 nan 8.380 nan 0.000 0.451 260 R N -0.599 119.952 120.500 0.086 0.000 2.404 260 R HA 0.193 4.534 4.340 0.001 0.000 0.237 260 R C -0.193 176.160 176.300 0.089 0.000 0.907 260 R CA 0.010 56.184 56.100 0.123 0.000 1.063 260 R CB 0.559 30.932 30.300 0.122 0.000 1.134 260 R HN 0.036 nan 8.270 nan 0.000 0.529 261 T N 2.327 116.854 114.554 -0.045 0.000 2.733 261 T HA 0.262 4.612 4.350 0.001 0.000 0.294 261 T C -0.226 174.337 174.700 -0.229 0.000 0.956 261 T CA -0.476 61.472 62.100 -0.253 0.000 0.987 261 T CB 0.838 69.311 68.868 -0.658 0.000 0.920 261 T HN 0.042 nan 8.240 nan 0.000 0.470 262 N N 3.282 121.827 118.700 -0.258 0.000 2.443 262 N HA 0.350 5.091 4.740 0.001 0.000 0.295 262 N C -0.441 174.901 175.510 -0.280 0.000 1.076 262 N CA -0.644 52.258 53.050 -0.247 0.000 0.919 262 N CB 1.916 40.212 38.487 -0.318 0.000 1.176 262 N HN 0.503 nan 8.380 nan 0.000 0.487 263 Q N 1.327 121.001 119.800 -0.209 0.000 2.331 263 Q HA 0.582 4.922 4.340 0.001 0.000 0.267 263 Q C -1.163 174.693 176.000 -0.241 0.000 1.006 263 Q CA -0.327 55.367 55.803 -0.183 0.000 0.818 263 Q CB 1.357 30.063 28.738 -0.053 0.000 1.276 263 Q HN 0.542 nan 8.270 nan 0.000 0.450 264 I N 2.288 122.641 120.570 -0.362 0.000 2.465 264 I HA 0.562 4.732 4.170 0.001 0.000 0.291 264 I C -1.129 174.724 176.117 -0.439 0.000 1.014 264 I CA -0.943 60.013 61.300 -0.574 0.000 1.093 264 I CB 1.823 39.168 38.000 -1.092 0.000 1.267 264 I HN 0.605 nan 8.210 nan 0.000 0.431 265 c N 4.676 123.139 118.600 -0.229 0.000 2.811 265 c HA 0.723 5.294 4.570 0.001 0.000 0.352 265 c C 0.288 174.569 174.090 0.320 0.000 1.098 265 c CA -0.339 56.012 56.329 0.037 0.000 1.295 265 c CB 0.700 43.260 42.510 0.083 0.000 1.758 265 c HN 0.951 nan 8.230 nan 0.000 0.488 266 G N 3.309 112.411 108.800 0.504 0.000 2.390 266 G HA2 0.434 4.395 3.960 0.001 0.000 0.270 266 G HA3 0.434 4.395 3.960 0.001 0.000 0.270 266 G C 0.210 175.267 174.900 0.263 0.000 1.211 266 G CA 0.164 45.556 45.100 0.488 0.000 0.842 266 G HN 1.415 nan 8.290 nan 0.000 0.519 267 S N 1.402 117.264 115.700 0.271 0.000 2.714 267 S HA 0.388 4.858 4.470 0.001 0.000 0.318 267 S C 1.611 176.247 174.600 0.059 0.000 1.219 267 S CA 0.967 59.270 58.200 0.172 0.000 1.175 267 S CB -0.443 62.877 63.200 0.199 0.000 0.961 267 S HN 2.139 nan 8.310 nan 0.000 0.518 268 G N 3.761 112.565 108.800 0.007 0.000 2.211 268 G HA2 -0.188 3.773 3.960 0.001 0.000 0.201 268 G HA3 -0.188 3.773 3.960 0.001 0.000 0.201 268 G C -0.208 174.629 174.900 -0.105 0.000 0.997 268 G CA -0.054 44.996 45.100 -0.082 0.000 0.652 268 G HN 0.763 nan 8.290 nan 0.000 0.500 269 D N 1.170 121.545 120.400 -0.043 0.000 2.338 269 D HA 0.401 5.042 4.640 0.001 0.000 0.255 269 D C 1.815 178.122 176.300 0.011 0.000 1.237 269 D CA -0.360 53.639 54.000 -0.002 0.000 0.883 269 D CB 0.423 41.314 40.800 0.152 0.000 1.087 269 D HN 0.212 nan 8.370 nan 0.000 0.485 270 L N 4.238 125.438 121.223 -0.038 0.000 2.465 270 L HA -0.088 4.252 4.340 0.001 0.000 0.224 270 L C 1.911 178.834 176.870 0.089 0.000 1.145 270 L CA 0.091 54.933 54.840 0.002 0.000 0.834 270 L CB -0.084 41.921 42.059 -0.090 0.000 0.944 270 L HN 0.539 nan 8.230 nan 0.000 0.451 271 I N 0.113 120.684 120.570 0.001 0.000 2.286 271 I HA -0.217 3.953 4.170 0.001 0.000 0.245 271 I C 2.277 178.413 176.117 0.032 0.000 1.104 271 I CA 1.371 62.660 61.300 -0.020 0.000 1.397 271 I CB -0.905 37.012 38.000 -0.139 0.000 1.072 271 I HN 0.502 nan 8.210 nan 0.000 0.417 272 c N -2.040 116.598 118.600 0.062 0.000 3.183 272 c HA 0.381 4.952 4.570 0.001 0.000 0.285 272 c C 1.333 175.466 174.090 0.072 0.000 1.313 272 c CA -0.405 55.962 56.329 0.063 0.000 1.711 272 c CB -0.598 41.952 42.510 0.066 0.000 2.135 272 c HN 0.384 nan 8.230 nan 0.000 0.651 273 S N 1.378 117.127 115.700 0.081 0.000 2.259 273 S HA 0.704 5.174 4.470 0.001 0.000 0.181 273 S C -0.392 174.257 174.600 0.083 0.000 1.589 273 S CA 0.300 58.545 58.200 0.076 0.000 1.234 273 S CB -0.134 63.111 63.200 0.074 0.000 1.119 273 S HN 0.823 nan 8.310 nan 0.000 0.458 274 A N 5.439 128.329 122.820 0.116 0.000 2.256 274 A HA 0.787 5.108 4.320 0.001 0.000 0.317 274 A C -2.870 174.812 177.584 0.164 0.000 1.318 274 A CA -1.564 50.597 52.037 0.208 0.000 0.894 274 A CB 0.417 19.617 19.000 0.334 0.000 1.165 274 A HN 0.579 nan 8.150 nan 0.000 0.525 275 P HA 0.334 nan 4.420 nan 0.000 0.282 275 P C 0.396 177.776 177.300 0.133 0.000 1.249 275 P CA -0.415 62.735 63.100 0.084 0.000 0.806 275 P CB 1.003 32.718 31.700 0.025 0.000 0.984 276 E N 0.876 121.143 120.200 0.111 0.000 2.070 276 E HA -0.289 4.061 4.350 0.001 0.000 0.197 276 E C 1.598 178.269 176.600 0.119 0.000 1.004 276 E CA 1.613 58.090 56.400 0.128 0.000 0.805 276 E CB -0.409 29.339 29.700 0.081 0.000 0.744 276 E HN 0.513 nan 8.360 nan 0.000 0.451 277 Q N 0.475 120.308 119.800 0.054 0.000 2.308 277 Q HA -0.147 4.194 4.340 0.001 0.000 0.209 277 Q C 1.949 177.929 176.000 -0.033 0.000 0.985 277 Q CA 1.528 57.340 55.803 0.014 0.000 0.881 277 Q CB -0.395 28.337 28.738 -0.009 0.000 0.917 277 Q HN 0.341 nan 8.270 nan 0.000 0.443 278 A N -0.447 122.318 122.820 -0.091 0.000 2.015 278 A HA 0.041 4.362 4.320 0.001 0.000 0.219 278 A C 0.224 177.517 177.584 -0.485 0.000 1.163 278 A CA 0.675 52.500 52.037 -0.353 0.000 0.646 278 A CB -0.053 18.603 19.000 -0.574 0.000 0.806 278 A HN 0.261 nan 8.150 nan 0.000 0.448 279 F N -1.457 118.493 119.950 0.001 0.000 2.522 279 F HA 0.641 5.169 4.527 0.001 0.000 0.324 279 F C 0.442 176.260 175.800 0.030 0.000 1.077 279 F CA -0.558 57.446 58.000 0.008 0.000 0.944 279 F CB 1.963 40.966 39.000 0.006 0.000 1.175 279 F HN -0.093 nan 8.300 nan 0.000 0.468 280 S N 0.214 116.058 115.700 0.239 0.000 2.569 280 S HA 0.539 5.010 4.470 0.001 0.000 0.280 280 S C 0.386 175.089 174.600 0.172 0.000 1.111 280 S CA -0.684 57.638 58.200 0.204 0.000 0.887 280 S CB 1.636 64.952 63.200 0.192 0.000 1.095 280 S HN 0.537 nan 8.310 nan 0.000 0.476 281 V N 1.644 121.645 119.914 0.146 0.000 2.788 281 V HA 0.207 4.328 4.120 0.001 0.000 0.251 281 V C 1.604 177.655 176.094 -0.072 0.000 1.068 281 V CA 1.120 63.424 62.300 0.007 0.000 1.090 281 V CB -1.261 30.509 31.823 -0.088 0.000 0.710 281 V HN 0.799 nan 8.190 nan 0.000 0.467 282 F N 1.343 121.300 119.950 0.012 0.000 2.583 282 F HA 0.118 4.646 4.527 0.001 0.000 0.297 282 F C 1.399 177.182 175.800 -0.027 0.000 1.131 282 F CA 1.121 59.117 58.000 -0.006 0.000 1.467 282 F CB -0.225 38.771 39.000 -0.006 0.000 1.097 282 F HN 0.309 nan 8.300 nan 0.000 0.586 283 N N -0.012 118.760 118.700 0.120 0.000 2.703 283 N HA 0.150 4.891 4.740 0.001 0.000 0.283 283 N C 0.667 176.167 175.510 -0.018 0.000 1.851 283 N CA 0.001 53.073 53.050 0.037 0.000 0.826 283 N CB 0.193 38.714 38.487 0.056 0.000 1.239 283 N HN 0.016 nan 8.380 nan 0.000 0.495 284 L N 1.264 122.432 121.223 -0.092 0.000 2.162 284 L HA 0.305 4.646 4.340 0.001 0.000 0.205 284 L C -0.913 175.829 176.870 -0.213 0.000 1.086 284 L CA 1.134 55.926 54.840 -0.080 0.000 0.778 284 L CB -0.465 41.592 42.059 -0.003 0.000 0.928 284 L HN 0.220 nan 8.230 nan 0.000 0.446 285 P HA -0.246 nan 4.420 nan 0.000 0.213 285 P C 1.437 178.657 177.300 -0.133 0.000 1.170 285 P CA 1.533 64.331 63.100 -0.504 0.000 0.902 285 P CB -0.009 31.381 31.700 -0.517 0.000 0.789 286 K N -1.025 119.310 120.400 -0.109 0.000 2.281 286 K HA -0.105 4.215 4.320 0.001 0.000 0.203 286 K C 1.690 178.294 176.600 0.006 0.000 1.046 286 K CA 1.476 57.733 56.287 -0.048 0.000 0.938 286 K CB -0.354 32.114 32.500 -0.054 0.000 0.737 286 K HN 0.089 nan 8.250 nan 0.000 0.458 287 T N 1.084 115.670 114.554 0.053 0.000 2.770 287 T HA -0.080 4.271 4.350 0.001 0.000 0.263 287 T C 1.609 176.382 174.700 0.122 0.000 1.039 287 T CA 0.872 63.073 62.100 0.168 0.000 1.142 287 T CB -0.038 68.949 68.868 0.199 0.000 0.868 287 T HN 0.062 nan 8.240 nan 0.000 0.435 288 L N 1.113 122.401 121.223 0.108 0.000 2.056 288 L HA 0.002 4.343 4.340 0.001 0.000 0.207 288 L C 2.611 179.451 176.870 -0.050 0.000 1.078 288 L CA 1.513 56.406 54.840 0.088 0.000 0.749 288 L CB -0.591 41.621 42.059 0.255 0.000 0.901 288 L HN 0.231 nan 8.230 nan 0.000 0.433 289 E N -0.726 119.470 120.200 -0.007 0.000 2.038 289 E HA -0.239 4.112 4.350 0.001 0.000 0.195 289 E C 2.066 178.611 176.600 -0.091 0.000 1.000 289 E CA 2.058 58.434 56.400 -0.040 0.000 0.803 289 E CB -0.348 29.341 29.700 -0.019 0.000 0.750 289 E HN 0.476 nan 8.360 nan 0.000 0.448 290 T N 1.902 116.422 114.554 -0.056 0.000 2.720 290 T HA -0.146 4.204 4.350 0.001 0.000 0.268 290 T C 2.053 176.680 174.700 -0.122 0.000 1.037 290 T CA 0.933 62.996 62.100 -0.061 0.000 1.144 290 T CB -0.207 68.662 68.868 0.003 0.000 0.864 290 T HN 0.083 nan 8.240 nan 0.000 0.444 291 L N 1.257 122.391 121.223 -0.149 0.000 2.109 291 L HA -0.074 4.267 4.340 0.001 0.000 0.207 291 L C 2.893 179.335 176.870 -0.714 0.000 1.086 291 L CA 1.339 55.995 54.840 -0.307 0.000 0.760 291 L CB -0.562 41.370 42.059 -0.212 0.000 0.910 291 L HN 0.379 nan 8.230 nan 0.000 0.437 292 S N -1.177 113.934 115.700 -0.982 0.000 2.406 292 S HA 0.035 4.506 4.470 0.001 0.000 0.228 292 S C 1.570 175.857 174.600 -0.522 0.000 1.020 292 S CA 0.972 58.395 58.200 -1.295 0.000 0.965 292 S CB 0.374 63.040 63.200 -0.891 0.000 0.798 292 S HN 0.548 nan 8.310 nan 0.000 0.488 293 G N 0.043 108.695 108.800 -0.248 0.000 3.180 293 G HA2 -0.236 3.725 3.960 0.001 0.000 0.197 293 G HA3 -0.236 3.725 3.960 0.001 0.000 0.197 293 G C 1.158 176.126 174.900 0.112 0.000 1.149 293 G CA 0.329 45.412 45.100 -0.028 0.000 0.847 293 G HN 0.404 nan 8.290 nan 0.000 0.469 294 S N 0.914 116.728 115.700 0.190 0.000 2.406 294 S HA -0.208 4.263 4.470 0.001 0.000 0.242 294 S C 2.452 177.068 174.600 0.025 0.000 1.079 294 S CA 3.079 61.332 58.200 0.087 0.000 1.133 294 S CB -0.392 62.829 63.200 0.035 0.000 1.005 294 S HN 1.660 nan 8.310 nan 0.000 0.443 295 A N 0.115 122.925 122.820 -0.017 0.000 2.303 295 A HA 0.677 4.997 4.320 0.001 0.000 0.217 295 A C 0.845 178.388 177.584 -0.068 0.000 1.205 295 A CA 0.402 52.414 52.037 -0.042 0.000 0.875 295 A CB -0.196 18.775 19.000 -0.048 0.000 0.910 295 A HN 0.520 nan 8.150 nan 0.000 0.501 296 A N 0.589 123.355 122.820 -0.090 0.000 2.511 296 A HA 0.486 4.807 4.320 0.001 0.000 0.242 296 A C 1.137 178.685 177.584 -0.059 0.000 1.069 296 A CA 0.255 52.222 52.037 -0.117 0.000 0.763 296 A CB -0.444 18.409 19.000 -0.244 0.000 1.001 296 A HN 0.867 nan 8.150 nan 0.000 0.498 297 G N 2.231 110.975 108.800 -0.092 0.000 2.680 297 G HA2 0.283 4.243 3.960 0.001 0.000 0.274 297 G HA3 0.283 4.243 3.960 0.001 0.000 0.274 297 G C -1.130 173.723 174.900 -0.078 0.000 1.292 297 G CA -0.173 44.868 45.100 -0.097 0.000 1.007 297 G HN 0.505 nan 8.290 nan 0.000 0.578 298 P HA -0.164 nan 4.420 nan 0.000 0.216 298 P C 2.250 179.449 177.300 -0.168 0.000 1.154 298 P CA 1.447 64.518 63.100 -0.048 0.000 0.865 298 P CB -0.205 31.514 31.700 0.033 0.000 0.789 299 V N -0.549 119.061 119.914 -0.507 0.000 2.280 299 V HA -0.339 3.781 4.120 0.001 0.000 0.258 299 V C 2.416 178.188 176.094 -0.537 0.000 1.081 299 V CA 2.629 64.405 62.300 -0.874 0.000 1.070 299 V CB -1.561 29.737 31.823 -0.876 0.000 0.666 299 V HN 0.233 nan 8.190 nan 0.000 0.450 300 H N -0.092 118.763 119.070 -0.358 0.000 2.428 300 H HA 0.047 4.603 4.556 0.001 0.000 0.296 300 H C 2.080 177.404 175.328 -0.008 0.000 1.062 300 H CA 1.542 57.487 56.048 -0.172 0.000 1.350 300 H CB -0.186 29.570 29.762 -0.010 0.000 1.403 300 H HN 0.409 nan 8.280 nan 0.000 0.533 301 A N 0.436 123.225 122.820 -0.052 0.000 1.872 301 A HA -0.010 4.311 4.320 0.001 0.000 0.214 301 A C 1.929 179.468 177.584 -0.075 0.000 1.187 301 A CA 1.073 53.098 52.037 -0.021 0.000 0.614 301 A CB -0.649 18.376 19.000 0.041 0.000 0.826 301 A HN 0.419 nan 8.150 nan 0.000 0.442 302 L N -0.290 120.881 121.223 -0.087 0.000 2.747 302 L HA -0.014 4.327 4.340 0.001 0.000 0.248 302 L C 1.051 177.929 176.870 0.012 0.000 1.191 302 L CA -0.129 54.716 54.840 0.009 0.000 1.003 302 L CB -0.636 41.525 42.059 0.170 0.000 1.235 302 L HN 0.383 nan 8.230 nan 0.000 0.426 303 Y N -0.557 119.740 120.300 -0.005 0.000 2.574 303 Y HA -0.146 4.404 4.550 0.001 0.000 0.294 303 Y C 2.231 178.109 175.900 -0.037 0.000 1.142 303 Y CA 0.639 58.716 58.100 -0.039 0.000 1.314 303 Y CB -0.411 37.930 38.460 -0.198 0.000 0.991 303 Y HN 0.290 nan 8.280 nan 0.000 0.555 304 N N -0.048 118.703 118.700 0.086 0.000 2.461 304 N HA -0.042 4.699 4.740 0.001 0.000 0.188 304 N C 0.064 175.629 175.510 0.091 0.000 1.134 304 N CA 0.488 53.578 53.050 0.067 0.000 0.878 304 N CB 0.045 38.545 38.487 0.023 0.000 0.972 304 N HN 0.305 nan 8.380 nan 0.000 0.456 305 T N -3.256 111.367 114.554 0.114 0.000 2.924 305 T HA 0.508 4.859 4.350 0.001 0.000 0.291 305 T C -2.673 172.104 174.700 0.128 0.000 1.045 305 T CA -1.833 60.324 62.100 0.095 0.000 1.015 305 T CB 2.572 71.476 68.868 0.060 0.000 1.103 305 T HN -0.142 nan 8.240 nan 0.000 0.496 306 P HA 0.255 nan 4.420 nan 0.000 0.243 306 P C 0.518 177.805 177.300 -0.021 0.000 1.672 306 P CA -0.124 63.024 63.100 0.081 0.000 1.000 306 P CB 0.265 31.996 31.700 0.051 0.000 1.562 307 Q N -0.814 118.921 119.800 -0.107 0.000 2.212 307 Q HA -0.002 4.339 4.340 0.001 0.000 0.199 307 Q C 0.584 176.188 176.000 -0.661 0.000 0.950 307 Q CA 1.551 57.085 55.803 -0.449 0.000 0.863 307 Q CB -0.049 28.286 28.738 -0.672 0.000 0.944 307 Q HN 0.167 nan 8.270 nan 0.000 0.465 308 F N -2.964 117.037 119.950 0.085 0.000 2.699 308 F HA 0.264 4.792 4.527 0.001 0.000 0.295 308 F C -0.076 175.851 175.800 0.212 0.000 1.052 308 F CA -0.486 57.577 58.000 0.106 0.000 1.239 308 F CB 0.513 39.553 39.000 0.066 0.000 1.018 308 F HN 0.012 nan 8.300 nan 0.000 0.627 309 W N 1.317 122.757 121.300 0.233 0.000 2.781 309 W HA 0.661 5.321 4.660 0.001 0.000 0.333 309 W C -1.950 174.628 176.519 0.098 0.000 1.047 309 W CA -1.373 56.071 57.345 0.163 0.000 1.236 309 W CB 1.762 31.359 29.460 0.229 0.000 1.394 309 W HN -0.306 nan 8.180 nan 0.000 0.466 310 V N 6.113 125.834 119.914 -0.321 0.000 2.752 310 V HA 0.508 4.629 4.120 0.001 0.000 0.302 310 V C -1.566 174.100 176.094 -0.713 0.000 1.133 310 V CA -0.426 61.691 62.300 -0.306 0.000 0.919 310 V CB 1.805 33.593 31.823 -0.058 0.000 1.026 310 V HN 0.622 nan 8.190 nan 0.000 0.429 311 E N 4.925 124.736 120.200 -0.649 0.000 2.207 311 E HA 0.519 4.870 4.350 0.001 0.000 0.270 311 E C 0.260 176.838 176.600 -0.037 0.000 0.927 311 E CA -0.352 55.793 56.400 -0.425 0.000 0.799 311 E CB 1.361 30.782 29.700 -0.466 0.000 1.172 311 E HN 0.724 nan 8.360 nan 0.000 0.404 312 N N 3.226 121.918 118.700 -0.014 0.000 2.701 312 N HA -0.276 4.465 4.740 0.001 0.000 0.257 312 N C 0.776 176.329 175.510 0.071 0.000 0.969 312 N CA 1.621 54.704 53.050 0.056 0.000 0.786 312 N CB -1.306 37.261 38.487 0.134 0.000 0.917 312 N HN 0.937 nan 8.380 nan 0.000 0.541 313 G N -1.142 107.676 108.800 0.029 0.000 2.396 313 G HA2 -0.376 3.585 3.960 0.001 0.000 0.242 313 G HA3 -0.376 3.585 3.960 0.001 0.000 0.242 313 G C -0.025 174.934 174.900 0.099 0.000 1.069 313 G CA 0.669 45.798 45.100 0.049 0.000 0.633 313 G HN 0.681 nan 8.290 nan 0.000 0.517 314 Q N 1.350 121.254 119.800 0.173 0.000 2.288 314 Q HA 0.568 4.908 4.340 0.001 0.000 0.254 314 Q C 0.107 176.315 176.000 0.347 0.000 0.932 314 Q CA -0.034 55.919 55.803 0.249 0.000 0.902 314 Q CB 0.935 29.857 28.738 0.306 0.000 1.203 314 Q HN 0.148 nan 8.270 nan 0.000 0.415 315 T N 1.451 116.191 114.554 0.310 0.000 2.856 315 T HA 0.012 4.363 4.350 0.001 0.000 0.329 315 T C 1.446 176.429 174.700 0.472 0.000 1.094 315 T CA 0.577 62.894 62.100 0.362 0.000 1.112 315 T CB 0.502 69.504 68.868 0.224 0.000 1.009 315 T HN 0.779 nan 8.240 nan 0.000 0.550 316 A N 2.304 125.347 122.820 0.372 0.000 2.024 316 A HA -0.104 4.216 4.320 0.001 0.000 0.220 316 A C 2.482 180.064 177.584 -0.004 0.000 1.164 316 A CA 2.240 54.209 52.037 -0.113 0.000 0.643 316 A CB -0.923 17.802 19.000 -0.457 0.000 0.806 316 A HN 0.827 nan 8.150 nan 0.000 0.451 317 T N -0.526 114.075 114.554 0.078 0.000 2.809 317 T HA -0.086 4.264 4.350 0.001 0.000 0.260 317 T C 2.104 176.894 174.700 0.150 0.000 1.039 317 T CA 1.503 63.645 62.100 0.071 0.000 1.141 317 T CB -0.177 68.716 68.868 0.041 0.000 0.869 317 T HN 0.650 nan 8.240 nan 0.000 0.437 318 Q N -0.516 119.398 119.800 0.189 0.000 2.124 318 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 318 Q C 2.034 178.179 176.000 0.241 0.000 0.977 318 Q CA 1.511 57.427 55.803 0.188 0.000 0.850 318 Q CB -0.214 28.632 28.738 0.180 0.000 0.901 318 Q HN 0.621 nan 8.270 nan 0.000 0.429 319 W N 1.095 122.492 121.300 0.162 0.000 2.354 319 W HA -0.216 4.444 4.660 0.001 0.000 0.315 319 W C 2.562 179.185 176.519 0.174 0.000 1.206 319 W CA 2.001 59.463 57.345 0.196 0.000 1.290 319 W CB -0.433 29.212 29.460 0.308 0.000 1.152 319 W HN 0.024 nan 8.180 nan 0.000 0.489 320 T N 0.085 114.939 114.554 0.501 0.000 2.995 320 T HA -0.185 4.165 4.350 0.001 0.000 0.269 320 T C 1.745 176.619 174.700 0.290 0.000 1.091 320 T CA 1.445 63.786 62.100 0.402 0.000 1.128 320 T CB -0.456 68.580 68.868 0.280 0.000 0.891 320 T HN 0.120 nan 8.240 nan 0.000 0.492 321 L N 1.588 122.919 121.223 0.181 0.000 1.988 321 L HA 0.103 4.444 4.340 0.001 0.000 0.207 321 L C 2.443 179.352 176.870 0.065 0.000 1.071 321 L CA 2.432 57.346 54.840 0.123 0.000 0.744 321 L CB -1.210 40.910 42.059 0.102 0.000 0.893 321 L HN 0.229 nan 8.230 nan 0.000 0.433 322 E N -0.824 119.384 120.200 0.013 0.000 2.070 322 E HA -0.338 4.012 4.350 0.001 0.000 0.197 322 E C 1.967 178.496 176.600 -0.118 0.000 1.004 322 E CA 2.111 58.475 56.400 -0.059 0.000 0.805 322 E CB -0.829 28.810 29.700 -0.103 0.000 0.744 322 E HN 0.590 nan 8.360 nan 0.000 0.451 323 W N 0.818 121.844 121.300 -0.458 0.000 2.317 323 W HA -0.273 4.388 4.660 0.001 0.000 0.318 323 W C 2.201 178.577 176.519 -0.238 0.000 1.227 323 W CA 3.103 60.154 57.345 -0.490 0.000 1.269 323 W CB -0.853 28.147 29.460 -0.766 0.000 1.155 323 W HN 0.146 nan 8.180 nan 0.000 0.484 324 A N 0.730 123.410 122.820 -0.234 0.000 1.854 324 A HA -0.151 4.170 4.320 0.001 0.000 0.214 324 A C 2.206 179.576 177.584 -0.356 0.000 1.192 324 A CA 1.768 53.515 52.037 -0.484 0.000 0.611 324 A CB -1.234 17.666 19.000 -0.166 0.000 0.832 324 A HN 0.388 nan 8.150 nan 0.000 0.442 325 R N 0.278 120.680 120.500 -0.162 0.000 2.140 325 R HA -0.256 4.085 4.340 0.001 0.000 0.250 325 R C 2.149 178.427 176.300 -0.037 0.000 1.150 325 R CA 2.229 58.310 56.100 -0.031 0.000 0.966 325 R CB -0.508 29.854 30.300 0.102 0.000 0.869 325 R HN 0.757 nan 8.270 nan 0.000 0.445 326 N N 0.375 119.002 118.700 -0.121 0.000 2.171 326 N HA -0.160 4.581 4.740 0.001 0.000 0.184 326 N C 1.921 177.316 175.510 -0.193 0.000 1.021 326 N CA 1.001 53.981 53.050 -0.117 0.000 0.854 326 N CB -0.098 38.314 38.487 -0.124 0.000 0.994 326 N HN 0.149 nan 8.380 nan 0.000 0.426 327 L N 1.329 122.335 121.223 -0.363 0.000 2.012 327 L HA -0.124 4.217 4.340 0.001 0.000 0.210 327 L C 2.648 179.333 176.870 -0.309 0.000 1.073 327 L CA 0.981 55.580 54.840 -0.402 0.000 0.748 327 L CB -0.720 40.933 42.059 -0.677 0.000 0.891 327 L HN -0.009 nan 8.230 nan 0.000 0.431 328 V N -0.920 118.781 119.914 -0.355 0.000 2.287 328 V HA -0.334 3.787 4.120 0.001 0.000 0.248 328 V C 2.447 178.434 176.094 -0.178 0.000 1.053 328 V CA 1.875 63.953 62.300 -0.370 0.000 1.027 328 V CB -0.589 30.794 31.823 -0.733 0.000 0.646 328 V HN 0.449 nan 8.190 nan 0.000 0.447 329 E N 0.395 120.581 120.200 -0.024 0.000 2.097 329 E HA -0.249 4.101 4.350 0.001 0.000 0.196 329 E C 1.924 178.527 176.600 0.005 0.000 1.000 329 E CA 1.867 58.317 56.400 0.082 0.000 0.804 329 E CB -0.214 29.548 29.700 0.103 0.000 0.740 329 E HN 0.622 nan 8.360 nan 0.000 0.454 330 N N -0.185 118.484 118.700 -0.052 0.000 2.463 330 N HA 0.084 4.825 4.740 0.001 0.000 0.181 330 N C -0.367 175.097 175.510 -0.075 0.000 1.078 330 N CA 0.460 53.483 53.050 -0.045 0.000 0.902 330 N CB 0.230 38.683 38.487 -0.056 0.000 0.970 330 N HN 0.109 nan 8.380 nan 0.000 0.451 331 A N 1.413 124.148 122.820 -0.142 0.000 2.507 331 A HA 0.227 4.548 4.320 0.001 0.000 0.235 331 A C -2.047 175.416 177.584 -0.203 0.000 1.070 331 A CA -0.652 51.278 52.037 -0.177 0.000 0.768 331 A CB -0.267 18.595 19.000 -0.230 0.000 1.011 331 A HN 0.048 nan 8.150 nan 0.000 0.502 332 P HA 0.361 nan 4.420 nan 0.000 0.274 332 P C -1.020 176.170 177.300 -0.184 0.000 1.237 332 P CA 0.068 63.121 63.100 -0.079 0.000 0.793 332 P CB 0.357 32.037 31.700 -0.032 0.000 0.977 333 H N 0.612 119.665 119.070 -0.028 0.000 2.623 333 H HA 0.429 4.985 4.556 0.001 0.000 0.299 333 H C -1.705 173.608 175.328 -0.025 0.000 1.052 333 H CA -1.233 54.799 56.048 -0.026 0.000 1.231 333 H CB -0.669 29.083 29.762 -0.017 0.000 1.389 333 H HN 0.353 nan 8.280 nan 0.000 0.469 334 P HA 0.000 nan 4.420 nan 0.000 0.216 334 P CA 0.000 63.115 63.100 0.025 0.000 0.800 334 P CB 0.000 31.694 31.700 -0.010 0.000 0.726