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 1sxi_1_R DATA FIRST_RESID 60 DATA SEQUENCE TTTVGVIIPD ISNIFYAELA RGIEDIATXY KYNIILSNSD QNQDKELHLL DATA SEQUENCE NNXLGKQVDG IIFXSGNVTE EHVEELKKSP VPVVLAASIE STNQIPSVTI DATA SEQUENCE DYEQAAFDAV QSLIDSGHKN IAFVSGTLEE PINHAKKVKG YKRALTESGL DATA SEQUENCE PVRDSYIVEG DYTYDSGIEA VEKLLEEDEK PTAIFVGTDE XALGVIHGAQ DATA SEQUENCE DRGLNVPNDL EIIGFDNTRL STXVRPQLTS VVQPXYDIGA VAXRLLTKYX DATA SEQUENCE NKETVDSSIV QLPHRIEFRQ STK 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.608 174.700 -0.153 0.000 1.109 60 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 60 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 61 T N 4.517 118.894 114.554 -0.295 0.000 3.781 61 T HA 0.426 4.776 4.350 -0.000 0.000 0.286 61 T C 0.561 174.974 174.700 -0.479 0.000 1.277 61 T CA 0.278 62.063 62.100 -0.525 0.000 1.136 61 T CB -0.401 67.807 68.868 -1.100 0.000 1.202 61 T HN 0.733 nan 8.240 nan 0.000 0.884 62 T N 0.090 114.526 114.554 -0.196 0.000 2.869 62 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 62 T C 0.274 174.955 174.700 -0.032 0.000 0.987 62 T CA -0.758 61.301 62.100 -0.068 0.000 1.109 62 T CB 0.805 69.654 68.868 -0.033 0.000 0.932 62 T HN 0.155 nan 8.240 nan 0.000 0.518 63 V N 1.964 121.907 119.914 0.048 0.000 2.975 63 V HA 0.835 4.955 4.120 -0.000 0.000 0.318 63 V C 0.859 176.978 176.094 0.042 0.000 1.077 63 V CA -0.903 61.436 62.300 0.065 0.000 1.000 63 V CB 1.923 33.828 31.823 0.137 0.000 1.066 63 V HN 1.238 nan 8.190 nan 0.000 0.452 64 G N 0.911 109.731 108.800 0.033 0.000 2.626 64 G HA2 0.602 4.562 3.960 -0.000 0.000 0.304 64 G HA3 0.602 4.562 3.960 -0.000 0.000 0.304 64 G C -1.347 173.573 174.900 0.034 0.000 1.385 64 G CA -0.342 44.773 45.100 0.024 0.000 0.957 64 G HN 0.503 nan 8.290 nan 0.000 0.504 65 V N 4.128 124.065 119.914 0.039 0.000 2.459 65 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 65 V C -0.336 175.796 176.094 0.064 0.000 1.029 65 V CA -0.879 61.455 62.300 0.055 0.000 0.874 65 V CB 1.681 33.531 31.823 0.045 0.000 0.985 65 V HN 0.580 nan 8.190 nan 0.000 0.438 66 I N 6.867 127.508 120.570 0.119 0.000 2.330 66 I HA 0.458 4.628 4.170 -0.000 0.000 0.286 66 I C -0.198 175.954 176.117 0.058 0.000 1.025 66 I CA -0.170 61.218 61.300 0.147 0.000 1.197 66 I CB 1.231 39.442 38.000 0.352 0.000 1.358 66 I HN 0.502 nan 8.210 nan 0.000 0.467 67 I N 6.961 127.491 120.570 -0.066 0.000 2.846 67 I HA 0.599 4.769 4.170 -0.000 0.000 0.307 67 I C -2.304 173.624 176.117 -0.316 0.000 1.053 67 I CA -2.388 58.741 61.300 -0.285 0.000 1.050 67 I CB 2.102 39.922 38.000 -0.300 0.000 1.239 67 I HN 0.086 nan 8.210 nan 0.000 0.439 68 P HA -0.034 nan 4.420 nan 0.000 0.213 68 P C 0.021 177.198 177.300 -0.205 0.000 1.169 68 P CA 1.047 63.952 63.100 -0.325 0.000 0.885 68 P CB 0.600 32.078 31.700 -0.369 0.000 0.779 69 D N -0.468 119.808 120.400 -0.208 0.000 2.362 69 D HA 0.215 4.855 4.640 -0.000 0.000 0.247 69 D C -0.212 176.097 176.300 0.016 0.000 1.050 69 D CA -0.698 53.280 54.000 -0.037 0.000 0.839 69 D CB 1.877 42.706 40.800 0.049 0.000 1.283 69 D HN -0.086 nan 8.370 nan 0.000 0.477 70 I N 2.497 123.080 120.570 0.023 0.000 3.864 70 I HA 0.030 4.200 4.170 -0.000 0.000 0.326 70 I C 0.142 176.294 176.117 0.058 0.000 1.444 70 I CA 0.253 61.577 61.300 0.041 0.000 1.195 70 I CB -0.047 37.965 38.000 0.020 0.000 1.124 70 I HN 0.151 nan 8.210 nan 0.000 0.407 71 S N -0.468 115.280 115.700 0.079 0.000 2.769 71 S HA 0.112 4.582 4.470 -0.000 0.000 0.258 71 S C 0.684 175.341 174.600 0.095 0.000 1.080 71 S CA -0.342 57.900 58.200 0.070 0.000 0.943 71 S CB -0.013 63.219 63.200 0.054 0.000 0.893 71 S HN 0.458 nan 8.310 nan 0.000 0.490 72 N N 3.715 122.501 118.700 0.143 0.000 2.423 72 N HA -0.006 4.734 4.740 -0.000 0.000 0.275 72 N C 1.012 176.616 175.510 0.157 0.000 1.283 72 N CA 0.076 53.226 53.050 0.168 0.000 0.932 72 N CB 0.113 38.754 38.487 0.257 0.000 1.185 72 N HN 0.085 nan 8.380 nan 0.000 0.483 73 I N 3.974 124.602 120.570 0.095 0.000 2.290 73 I HA -0.330 3.840 4.170 -0.000 0.000 0.253 73 I C 1.872 178.003 176.117 0.024 0.000 1.112 73 I CA 1.093 62.426 61.300 0.055 0.000 1.377 73 I CB -1.350 36.672 38.000 0.036 0.000 1.060 73 I HN 0.515 nan 8.210 nan 0.000 0.428 74 F N 1.704 121.584 119.950 -0.117 0.000 2.046 74 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 74 F C 2.446 178.099 175.800 -0.245 0.000 1.123 74 F CA 1.745 59.597 58.000 -0.247 0.000 1.199 74 F CB -0.728 38.002 39.000 -0.450 0.000 0.972 74 F HN -0.019 nan 8.300 nan 0.000 0.474 75 Y N 0.263 120.647 120.300 0.139 0.000 2.574 75 Y HA 0.020 4.570 4.550 0.000 0.000 0.294 75 Y C 2.282 178.151 175.900 -0.052 0.000 1.142 75 Y CA 0.525 58.645 58.100 0.033 0.000 1.314 75 Y CB -1.266 37.264 38.460 0.116 0.000 0.991 75 Y HN 0.213 nan 8.280 nan 0.000 0.555 76 A N -0.142 122.707 122.820 0.048 0.000 1.878 76 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 76 A C 2.086 179.651 177.584 -0.032 0.000 1.192 76 A CA 0.962 53.013 52.037 0.023 0.000 0.619 76 A CB -0.221 18.793 19.000 0.024 0.000 0.837 76 A HN 0.193 nan 8.150 nan 0.000 0.446 77 E N -0.322 119.817 120.200 -0.102 0.000 2.338 77 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 77 E C 1.657 178.193 176.600 -0.107 0.000 1.007 77 E CA 0.547 56.890 56.400 -0.095 0.000 0.849 77 E CB -0.114 29.498 29.700 -0.147 0.000 0.774 77 E HN 0.619 nan 8.360 nan 0.000 0.506 78 L N -0.412 120.686 121.223 -0.209 0.000 2.567 78 L HA 0.112 4.452 4.340 -0.000 0.000 0.225 78 L C 1.925 178.744 176.870 -0.085 0.000 1.119 78 L CA 0.356 55.079 54.840 -0.195 0.000 0.871 78 L CB 0.059 41.956 42.059 -0.270 0.000 1.036 78 L HN -0.022 nan 8.230 nan 0.000 0.459 79 A N -0.420 122.380 122.820 -0.033 0.000 1.887 79 A HA -0.088 4.232 4.320 -0.000 0.000 0.212 79 A C 2.332 179.914 177.584 -0.004 0.000 1.198 79 A CA 0.525 52.560 52.037 -0.004 0.000 0.628 79 A CB -0.408 18.606 19.000 0.023 0.000 0.847 79 A HN 0.290 nan 8.150 nan 0.000 0.449 80 R N -0.001 120.519 120.500 0.034 0.000 2.159 80 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 80 R C 2.018 178.397 176.300 0.132 0.000 1.131 80 R CA 1.465 57.622 56.100 0.096 0.000 0.982 80 R CB -0.547 29.830 30.300 0.128 0.000 0.868 80 R HN 0.505 nan 8.270 nan 0.000 0.453 81 G N 0.721 109.497 108.800 -0.040 0.000 2.395 81 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.214 81 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.214 81 G C 1.568 176.261 174.900 -0.345 0.000 1.177 81 G CA 0.314 45.100 45.100 -0.522 0.000 0.794 81 G HN 0.228 nan 8.290 nan 0.000 0.532 82 I N 0.450 120.895 120.570 -0.208 0.000 2.179 82 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 82 I C 2.653 178.686 176.117 -0.140 0.000 1.088 82 I CA 1.203 62.404 61.300 -0.166 0.000 1.357 82 I CB -0.326 37.619 38.000 -0.090 0.000 1.051 82 I HN 0.210 nan 8.210 nan 0.000 0.409 83 E N 0.772 120.923 120.200 -0.082 0.000 2.118 83 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 83 E C 1.802 178.358 176.600 -0.074 0.000 0.992 83 E CA 1.230 57.599 56.400 -0.052 0.000 0.804 83 E CB 0.041 29.734 29.700 -0.012 0.000 0.741 83 E HN 0.415 nan 8.360 nan 0.000 0.458 84 D N 0.138 120.493 120.400 -0.074 0.000 2.077 84 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 84 D C 1.803 177.999 176.300 -0.173 0.000 0.989 84 D CA 0.925 54.888 54.000 -0.063 0.000 0.831 84 D CB 0.034 40.856 40.800 0.037 0.000 0.979 84 D HN 0.102 nan 8.370 nan 0.000 0.449 85 I N 1.161 121.565 120.570 -0.277 0.000 2.850 85 I HA -0.167 4.003 4.170 -0.000 0.000 0.266 85 I C 2.152 177.879 176.117 -0.650 0.000 1.257 85 I CA 0.422 61.438 61.300 -0.473 0.000 1.465 85 I CB -0.535 37.175 38.000 -0.483 0.000 1.091 85 I HN -0.046 nan 8.210 nan 0.000 0.467 86 A N -1.184 121.391 122.820 -0.408 0.000 1.911 86 A HA 0.068 4.388 4.320 -0.000 0.000 0.212 86 A C 1.706 179.137 177.584 -0.255 0.000 1.189 86 A CA 0.687 52.490 52.037 -0.390 0.000 0.639 86 A CB -0.700 18.203 19.000 -0.161 0.000 0.839 86 A HN 0.315 nan 8.150 nan 0.000 0.449 90 K N 1.166 121.623 120.400 0.094 0.000 3.549 90 K HA -0.148 4.172 4.320 -0.000 0.000 0.275 90 K C -1.274 175.608 176.600 0.471 0.000 1.060 90 K CA 1.011 57.422 56.287 0.206 0.000 0.812 90 K CB -2.003 30.611 32.500 0.190 0.000 1.374 90 K HN 0.675 nan 8.250 nan 0.000 0.455 91 Y N -0.167 120.162 120.300 0.049 0.000 3.013 91 Y HA 0.462 5.012 4.550 -0.000 0.000 0.310 91 Y C 0.810 176.720 175.900 0.016 0.000 1.450 91 Y CA -1.402 56.719 58.100 0.035 0.000 1.091 91 Y CB 1.644 40.127 38.460 0.037 0.000 1.373 91 Y HN 0.383 nan 8.280 nan 0.000 0.590 92 N N -0.481 118.347 118.700 0.213 0.000 2.367 92 N HA 0.380 5.120 4.740 -0.000 0.000 0.278 92 N C -2.206 173.356 175.510 0.087 0.000 1.117 92 N CA -0.510 52.603 53.050 0.106 0.000 0.867 92 N CB 1.479 40.006 38.487 0.067 0.000 1.649 92 N HN 0.324 nan 8.380 nan 0.000 0.479 93 I N 1.340 121.944 120.570 0.058 0.000 2.385 93 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 93 I C -0.572 175.564 176.117 0.031 0.000 0.988 93 I CA -0.724 60.602 61.300 0.044 0.000 1.265 93 I CB 1.133 39.151 38.000 0.030 0.000 1.388 93 I HN 0.575 nan 8.210 nan 0.000 0.480 94 I N 7.526 128.113 120.570 0.028 0.000 2.448 94 I HA 0.318 4.488 4.170 -0.000 0.000 0.281 94 I C -0.570 175.559 176.117 0.020 0.000 1.027 94 I CA -0.647 60.665 61.300 0.020 0.000 1.111 94 I CB 1.087 39.096 38.000 0.014 0.000 1.236 94 I HN 0.272 nan 8.210 nan 0.000 0.452 95 L N 3.892 125.127 121.223 0.019 0.000 2.313 95 L HA 0.947 5.287 4.340 -0.000 0.000 0.268 95 L C -0.070 176.809 176.870 0.014 0.000 1.010 95 L CA -0.586 54.266 54.840 0.019 0.000 0.814 95 L CB 1.312 43.383 42.059 0.020 0.000 1.304 95 L HN 0.621 nan 8.230 nan 0.000 0.441 96 S N -0.316 115.391 115.700 0.013 0.000 2.537 96 S HA 0.521 4.991 4.470 -0.000 0.000 0.271 96 S C -1.022 173.577 174.600 -0.001 0.000 1.148 96 S CA -0.939 57.266 58.200 0.008 0.000 0.868 96 S CB 1.308 64.516 63.200 0.013 0.000 1.115 96 S HN 0.656 nan 8.310 nan 0.000 0.461 97 N N 1.502 120.197 118.700 -0.009 0.000 2.458 97 N HA 0.413 5.153 4.740 -0.000 0.000 0.270 97 N C 1.198 176.698 175.510 -0.017 0.000 1.102 97 N CA 0.083 53.116 53.050 -0.028 0.000 0.967 97 N CB 1.490 39.962 38.487 -0.025 0.000 1.078 97 N HN 0.749 nan 8.380 nan 0.000 0.471 98 S N 1.384 117.065 115.700 -0.032 0.000 2.387 98 S HA -0.005 4.465 4.470 -0.000 0.000 0.221 98 S C 0.201 174.788 174.600 -0.023 0.000 1.041 98 S CA 0.421 58.619 58.200 -0.004 0.000 0.959 98 S CB -0.166 63.042 63.200 0.014 0.000 0.843 98 S HN 0.660 nan 8.310 nan 0.000 0.488 99 D N 1.195 121.562 120.400 -0.055 0.000 3.241 99 D HA -0.152 4.488 4.640 -0.000 0.000 0.248 99 D C -0.813 175.471 176.300 -0.025 0.000 1.093 99 D CA 0.591 54.566 54.000 -0.042 0.000 0.940 99 D CB -2.035 38.752 40.800 -0.020 0.000 0.980 99 D HN 0.467 nan 8.370 nan 0.000 0.421 100 Q N 0.476 120.252 119.800 -0.040 0.000 2.330 100 Q HA -0.244 4.096 4.340 -0.000 0.000 0.371 100 Q C -0.165 175.846 176.000 0.019 0.000 1.269 100 Q CA 1.424 57.221 55.803 -0.010 0.000 1.179 100 Q CB -0.971 27.769 28.738 0.003 0.000 1.403 100 Q HN 0.539 nan 8.270 nan 0.000 0.354 101 N N 0.171 118.886 118.700 0.025 0.000 2.576 101 N HA 0.059 4.799 4.740 -0.000 0.000 0.269 101 N C 0.260 175.802 175.510 0.054 0.000 1.058 101 N CA -0.353 52.713 53.050 0.027 0.000 0.860 101 N CB 1.080 39.567 38.487 -0.001 0.000 1.249 101 N HN 0.285 nan 8.380 nan 0.000 0.525 102 Q N 1.869 121.730 119.800 0.102 0.000 2.217 102 Q HA -0.195 4.145 4.340 -0.000 0.000 0.209 102 Q C -0.018 176.044 176.000 0.103 0.000 0.988 102 Q CA 1.746 57.665 55.803 0.193 0.000 0.878 102 Q CB 0.375 29.251 28.738 0.231 0.000 0.909 102 Q HN 0.624 nan 8.270 nan 0.000 0.424 103 D N -0.089 120.315 120.400 0.007 0.000 2.123 103 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 103 D C 1.680 177.893 176.300 -0.145 0.000 0.976 103 D CA 0.989 54.919 54.000 -0.116 0.000 0.831 103 D CB 0.069 40.712 40.800 -0.262 0.000 0.974 103 D HN 0.244 nan 8.370 nan 0.000 0.469 104 K N 0.604 120.951 120.400 -0.089 0.000 2.211 104 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 104 K C 1.949 178.577 176.600 0.046 0.000 1.050 104 K CA 0.664 56.940 56.287 -0.017 0.000 0.945 104 K CB 0.128 32.618 32.500 -0.015 0.000 0.732 104 K HN 0.241 nan 8.250 nan 0.000 0.451 105 E N 0.841 121.065 120.200 0.040 0.000 2.046 105 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 105 E C 1.918 178.479 176.600 -0.065 0.000 0.982 105 E CA 0.804 57.238 56.400 0.056 0.000 0.800 105 E CB 0.039 29.799 29.700 0.101 0.000 0.756 105 E HN 0.220 nan 8.360 nan 0.000 0.449 106 L N 0.132 121.320 121.223 -0.059 0.000 2.313 106 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 106 L C 2.014 178.910 176.870 0.044 0.000 1.119 106 L CA 0.671 55.482 54.840 -0.047 0.000 0.809 106 L CB -0.214 41.863 42.059 0.030 0.000 0.933 106 L HN 0.136 nan 8.230 nan 0.000 0.449 107 H N -0.625 118.408 119.070 -0.062 0.000 2.448 107 H HA 0.049 4.605 4.556 -0.000 0.000 0.292 107 H C 2.149 177.447 175.328 -0.050 0.000 1.035 107 H CA 0.929 56.952 56.048 -0.042 0.000 1.349 107 H CB 0.250 30.000 29.762 -0.021 0.000 1.425 107 H HN 0.130 nan 8.280 nan 0.000 0.539 108 L N -0.148 121.111 121.223 0.061 0.000 2.127 108 L HA -0.040 4.300 4.340 -0.000 0.000 0.203 108 L C 2.114 178.947 176.870 -0.062 0.000 1.080 108 L CA 0.572 55.415 54.840 0.006 0.000 0.768 108 L CB -0.168 41.904 42.059 0.020 0.000 0.924 108 L HN 0.264 nan 8.230 nan 0.000 0.444 109 L N -0.573 120.574 121.223 -0.126 0.000 2.549 109 L HA -0.135 4.205 4.340 -0.000 0.000 0.229 109 L C 1.642 178.424 176.870 -0.146 0.000 1.158 109 L CA 1.154 55.864 54.840 -0.216 0.000 0.842 109 L CB -0.177 41.663 42.059 -0.366 0.000 0.952 109 L HN 0.297 nan 8.230 nan 0.000 0.452 110 N N -1.051 117.585 118.700 -0.108 0.000 2.463 110 N HA 0.021 4.761 4.740 -0.000 0.000 0.183 110 N C 0.664 176.123 175.510 -0.086 0.000 1.064 110 N CA -0.133 52.852 53.050 -0.108 0.000 0.879 110 N CB 0.336 38.731 38.487 -0.153 0.000 1.148 110 N HN 0.271 nan 8.380 nan 0.000 0.451 114 G N 0.669 109.443 108.800 -0.042 0.000 3.448 114 G HA2 0.192 4.152 3.960 -0.000 0.000 0.261 114 G HA3 0.192 4.152 3.960 -0.000 0.000 0.261 114 G C 0.735 175.618 174.900 -0.028 0.000 1.173 114 G CA 0.086 45.164 45.100 -0.035 0.000 0.835 114 G HN 0.139 nan 8.290 nan 0.000 0.534 115 K N -0.243 120.140 120.400 -0.028 0.000 2.589 115 K HA 0.110 4.430 4.320 -0.000 0.000 0.198 115 K C 0.524 177.110 176.600 -0.024 0.000 1.114 115 K CA -0.377 55.896 56.287 -0.023 0.000 1.070 115 K CB 0.876 33.363 32.500 -0.020 0.000 0.860 115 K HN -0.008 nan 8.250 nan 0.000 0.536 116 Q N 0.602 120.386 119.800 -0.026 0.000 2.370 116 Q HA -0.182 4.158 4.340 -0.000 0.000 0.266 116 Q C 0.218 176.202 176.000 -0.028 0.000 1.094 116 Q CA 0.925 56.712 55.803 -0.026 0.000 0.972 116 Q CB -2.082 26.641 28.738 -0.025 0.000 1.413 116 Q HN 0.483 nan 8.270 nan 0.000 0.536 117 V N -3.260 116.638 119.914 -0.027 0.000 3.083 117 V HA -0.121 3.999 4.120 -0.000 0.000 0.303 117 V C 1.229 177.307 176.094 -0.027 0.000 1.151 117 V CA 0.818 63.103 62.300 -0.026 0.000 1.275 117 V CB 0.700 32.512 31.823 -0.019 0.000 0.950 117 V HN 0.230 nan 8.190 nan 0.000 0.506 118 D N 2.171 122.551 120.400 -0.034 0.000 2.137 118 D HA 0.342 4.982 4.640 -0.000 0.000 0.202 118 D C 0.846 177.147 176.300 0.003 0.000 0.970 118 D CA 1.777 55.757 54.000 -0.032 0.000 0.837 118 D CB -0.011 40.740 40.800 -0.082 0.000 0.981 118 D HN 1.065 nan 8.370 nan 0.000 0.475 119 G N -0.765 108.046 108.800 0.018 0.000 2.692 119 G HA2 0.650 4.610 3.960 -0.000 0.000 0.291 119 G HA3 0.650 4.610 3.960 -0.000 0.000 0.291 119 G C -1.591 173.327 174.900 0.030 0.000 1.423 119 G CA -0.722 44.402 45.100 0.039 0.000 0.843 119 G HN 0.017 nan 8.290 nan 0.000 0.486 120 I N 0.615 121.201 120.570 0.026 0.000 2.686 120 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 120 I C -0.929 175.216 176.117 0.047 0.000 1.114 120 I CA -1.002 60.311 61.300 0.021 0.000 1.038 120 I CB 2.367 40.352 38.000 -0.025 0.000 1.238 120 I HN 0.133 nan 8.210 nan 0.000 0.420 121 I N 5.195 125.809 120.570 0.073 0.000 2.362 121 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 121 I C -0.383 175.860 176.117 0.211 0.000 0.994 121 I CA -0.219 61.146 61.300 0.108 0.000 1.158 121 I CB 1.183 39.227 38.000 0.072 0.000 1.315 121 I HN 0.518 nan 8.210 nan 0.000 0.451 125 G N 2.045 110.756 108.800 -0.148 0.000 2.623 125 G HA2 0.182 4.142 3.960 -0.000 0.000 0.214 125 G HA3 0.182 4.142 3.960 -0.000 0.000 0.214 125 G C 0.271 175.118 174.900 -0.088 0.000 1.138 125 G CA -0.015 45.018 45.100 -0.113 0.000 0.794 125 G HN 0.688 nan 8.290 nan 0.000 0.535 126 N N -0.098 118.567 118.700 -0.060 0.000 2.581 126 N HA 0.335 5.075 4.740 -0.000 0.000 0.279 126 N C -1.274 174.226 175.510 -0.017 0.000 1.124 126 N CA -0.464 52.565 53.050 -0.035 0.000 0.833 126 N CB 1.989 40.473 38.487 -0.006 0.000 1.338 126 N HN -0.178 nan 8.380 nan 0.000 0.533 127 V N 3.008 122.908 119.914 -0.024 0.000 2.180 127 V HA 0.121 4.241 4.120 -0.000 0.000 0.265 127 V C 0.781 176.812 176.094 -0.105 0.000 1.214 127 V CA -0.554 61.775 62.300 0.047 0.000 1.130 127 V CB -0.279 31.617 31.823 0.122 0.000 1.266 127 V HN 0.692 nan 8.190 nan 0.000 0.473 128 T N -0.651 113.684 114.554 -0.366 0.000 2.906 128 T HA 0.070 4.420 4.350 -0.000 0.000 0.320 128 T C 1.268 175.862 174.700 -0.177 0.000 1.088 128 T CA -0.251 61.683 62.100 -0.276 0.000 1.120 128 T CB 1.034 69.709 68.868 -0.322 0.000 1.000 128 T HN 0.514 nan 8.240 nan 0.000 0.550 129 E N 1.196 121.355 120.200 -0.067 0.000 2.136 129 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 129 E C 2.106 178.719 176.600 0.021 0.000 1.019 129 E CA 1.775 58.172 56.400 -0.005 0.000 0.819 129 E CB -0.393 29.308 29.700 0.001 0.000 0.739 129 E HN 0.743 nan 8.360 nan 0.000 0.458 130 E N 0.441 120.639 120.200 -0.004 0.000 2.164 130 E HA -0.265 4.085 4.350 -0.000 0.000 0.206 130 E C 2.110 178.835 176.600 0.208 0.000 1.032 130 E CA 1.976 58.423 56.400 0.078 0.000 0.832 130 E CB -0.765 28.982 29.700 0.078 0.000 0.742 130 E HN 0.681 nan 8.360 nan 0.000 0.460 131 H N -0.099 119.014 119.070 0.071 0.000 2.294 131 H HA 0.014 4.570 4.556 -0.000 0.000 0.306 131 H C 2.445 177.810 175.328 0.062 0.000 1.065 131 H CA 0.822 56.919 56.048 0.083 0.000 1.343 131 H CB -0.064 29.794 29.762 0.159 0.000 1.396 131 H HN -0.083 nan 8.280 nan 0.000 0.506 132 V N 1.610 121.646 119.914 0.203 0.000 2.236 132 V HA -0.362 3.758 4.120 -0.000 0.000 0.255 132 V C 2.144 178.291 176.094 0.088 0.000 1.068 132 V CA 2.201 64.575 62.300 0.123 0.000 1.044 132 V CB -0.625 31.248 31.823 0.083 0.000 0.653 132 V HN 0.465 nan 8.190 nan 0.000 0.448 133 E N -0.048 120.198 120.200 0.076 0.000 2.037 133 E HA -0.311 4.039 4.350 -0.000 0.000 0.214 133 E C 2.071 178.698 176.600 0.045 0.000 1.041 133 E CA 1.934 58.367 56.400 0.054 0.000 0.872 133 E CB -0.303 29.427 29.700 0.050 0.000 0.785 133 E HN 0.891 nan 8.360 nan 0.000 0.476 134 E N 0.501 120.730 120.200 0.050 0.000 2.526 134 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 134 E C 1.571 178.170 176.600 -0.001 0.000 1.091 134 E CA 0.193 56.606 56.400 0.021 0.000 0.880 134 E CB 0.192 29.901 29.700 0.016 0.000 0.873 134 E HN 0.153 nan 8.360 nan 0.000 0.527 135 L N 0.720 121.953 121.223 0.017 0.000 2.347 135 L HA 0.200 4.540 4.340 -0.000 0.000 0.196 135 L C 1.638 178.514 176.870 0.010 0.000 1.072 135 L CA 1.115 55.950 54.840 -0.008 0.000 0.817 135 L CB -0.078 41.994 42.059 0.022 0.000 1.029 135 L HN -0.129 nan 8.230 nan 0.000 0.478 136 K N 1.072 121.492 120.400 0.033 0.000 2.521 136 K HA -0.152 4.168 4.320 -0.000 0.000 0.198 136 K C -0.328 176.284 176.600 0.019 0.000 1.046 136 K CA 1.139 57.446 56.287 0.034 0.000 0.931 136 K CB -0.352 32.170 32.500 0.035 0.000 0.764 136 K HN 0.406 nan 8.250 nan 0.000 0.487 137 K N -0.141 120.264 120.400 0.008 0.000 2.896 137 K HA 0.168 4.488 4.320 -0.000 0.000 0.228 137 K C -1.056 175.538 176.600 -0.011 0.000 1.151 137 K CA -0.430 55.857 56.287 0.000 0.000 1.035 137 K CB 1.213 33.713 32.500 0.001 0.000 1.263 137 K HN -0.069 nan 8.250 nan 0.000 0.574 138 S N 0.218 115.911 115.700 -0.013 0.000 2.677 138 S HA 0.567 5.037 4.470 -0.000 0.000 0.304 138 S C -1.525 173.065 174.600 -0.017 0.000 1.108 138 S CA -1.047 57.138 58.200 -0.025 0.000 0.944 138 S CB 1.400 64.575 63.200 -0.042 0.000 1.127 138 S HN 0.381 nan 8.310 nan 0.000 0.511 139 P HA 0.109 nan 4.420 nan 0.000 0.237 139 P C -0.066 177.230 177.300 -0.007 0.000 1.178 139 P CA 0.549 63.640 63.100 -0.016 0.000 0.766 139 P CB -0.252 31.435 31.700 -0.022 0.000 0.876 140 V N -4.019 115.893 119.914 -0.004 0.000 2.577 140 V HA 0.453 4.573 4.120 -0.000 0.000 0.294 140 V C -3.172 172.941 176.094 0.032 0.000 1.052 140 V CA -2.931 59.377 62.300 0.013 0.000 0.891 140 V CB 1.103 32.927 31.823 0.002 0.000 1.017 140 V HN -0.295 nan 8.190 nan 0.000 0.436 141 P HA 0.017 nan 4.420 nan 0.000 0.266 141 P C -0.447 176.913 177.300 0.099 0.000 1.162 141 P CA 0.650 63.827 63.100 0.128 0.000 0.758 141 P CB 0.608 32.450 31.700 0.237 0.000 0.774 142 V N 4.049 124.026 119.914 0.104 0.000 2.925 142 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 142 V C -0.961 175.183 176.094 0.083 0.000 1.104 142 V CA -0.716 61.624 62.300 0.067 0.000 0.954 142 V CB 2.599 34.438 31.823 0.026 0.000 1.022 142 V HN 0.169 nan 8.190 nan 0.000 0.427 143 V N 6.711 126.660 119.914 0.059 0.000 2.680 143 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 143 V C -0.230 175.928 176.094 0.107 0.000 1.052 143 V CA -0.658 61.670 62.300 0.047 0.000 0.908 143 V CB 1.869 33.665 31.823 -0.044 0.000 1.001 143 V HN 0.776 nan 8.190 nan 0.000 0.431 144 L N 3.752 125.048 121.223 0.121 0.000 2.312 144 L HA 0.768 5.108 4.340 -0.000 0.000 0.281 144 L C 0.293 177.232 176.870 0.113 0.000 1.070 144 L CA -0.281 54.646 54.840 0.146 0.000 0.805 144 L CB 1.507 43.651 42.059 0.141 0.000 1.174 144 L HN 0.756 nan 8.230 nan 0.000 0.434 145 A N 3.203 126.097 122.820 0.122 0.000 2.319 145 A HA 0.670 4.990 4.320 -0.000 0.000 0.310 145 A C 0.566 178.266 177.584 0.194 0.000 1.152 145 A CA 0.035 52.153 52.037 0.135 0.000 0.783 145 A CB 1.270 20.343 19.000 0.122 0.000 1.184 145 A HN 1.150 nan 8.150 nan 0.000 0.474 146 A N 1.953 124.912 122.820 0.232 0.000 2.783 146 A HA -0.050 4.270 4.320 -0.000 0.000 0.292 146 A C 0.415 178.129 177.584 0.217 0.000 1.495 146 A CA 1.284 53.523 52.037 0.337 0.000 0.787 146 A CB -2.267 17.012 19.000 0.466 0.000 1.017 146 A HN 1.561 nan 8.150 nan 0.000 0.516 147 S N 0.301 116.069 115.700 0.114 0.000 2.614 147 S HA 0.629 5.099 4.470 -0.000 0.000 0.288 147 S C 0.074 174.655 174.600 -0.031 0.000 1.137 147 S CA -0.270 57.924 58.200 -0.011 0.000 0.992 147 S CB 1.529 64.709 63.200 -0.033 0.000 1.026 147 S HN 1.259 nan 8.310 nan 0.000 0.486 148 I N 0.529 121.022 120.570 -0.130 0.000 2.662 148 I HA 0.655 4.825 4.170 -0.000 0.000 0.291 148 I C 0.102 176.193 176.117 -0.043 0.000 1.046 148 I CA 0.021 61.258 61.300 -0.105 0.000 1.361 148 I CB 0.640 38.517 38.000 -0.205 0.000 1.429 148 I HN 0.711 nan 8.210 nan 0.000 0.558 149 E N 3.781 123.977 120.200 -0.006 0.000 2.675 149 E HA 0.110 4.460 4.350 -0.000 0.000 0.388 149 E C -0.027 176.589 176.600 0.028 0.000 1.064 149 E CA -0.018 56.394 56.400 0.020 0.000 0.749 149 E CB 0.473 30.206 29.700 0.054 0.000 1.534 149 E HN 0.754 nan 8.360 nan 0.000 0.388 150 S N -0.128 115.583 115.700 0.017 0.000 2.481 150 S HA -0.230 4.240 4.470 -0.000 0.000 0.253 150 S C 1.803 176.422 174.600 0.031 0.000 0.998 150 S CA 2.027 60.241 58.200 0.024 0.000 0.972 150 S CB -0.373 62.839 63.200 0.020 0.000 0.751 150 S HN 0.687 nan 8.310 nan 0.000 0.515 151 T N -0.457 114.118 114.554 0.034 0.000 3.055 151 T HA -0.016 4.334 4.350 -0.000 0.000 0.265 151 T C 0.691 175.415 174.700 0.041 0.000 1.111 151 T CA 0.785 62.906 62.100 0.035 0.000 1.118 151 T CB -0.336 68.554 68.868 0.036 0.000 0.909 151 T HN 0.316 nan 8.240 nan 0.000 0.501 152 N N 1.037 119.766 118.700 0.049 0.000 2.776 152 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 152 N C -0.091 175.455 175.510 0.060 0.000 1.112 152 N CA 0.967 54.050 53.050 0.056 0.000 0.733 152 N CB -1.642 36.876 38.487 0.051 0.000 1.097 152 N HN 0.692 nan 8.380 nan 0.000 0.558 153 Q N -0.077 119.759 119.800 0.060 0.000 2.217 153 Q HA 0.364 4.704 4.340 -0.000 0.000 0.226 153 Q C -0.045 176.001 176.000 0.076 0.000 0.875 153 Q CA 0.431 56.270 55.803 0.060 0.000 0.974 153 Q CB 0.621 29.388 28.738 0.049 0.000 1.079 153 Q HN 0.422 nan 8.270 nan 0.000 0.463 154 I N 0.397 121.023 120.570 0.092 0.000 2.685 154 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 154 I C -2.681 173.511 176.117 0.124 0.000 1.292 154 I CA -2.322 59.046 61.300 0.114 0.000 1.050 154 I CB 2.335 40.407 38.000 0.121 0.000 1.301 154 I HN -0.172 nan 8.210 nan 0.000 0.425 155 P HA 0.095 nan 4.420 nan 0.000 0.266 155 P C -0.759 176.601 177.300 0.099 0.000 1.195 155 P CA 0.213 63.396 63.100 0.138 0.000 0.768 155 P CB 0.567 32.367 31.700 0.167 0.000 0.838 156 S N 0.981 116.731 115.700 0.083 0.000 2.535 156 S HA 0.513 4.983 4.470 -0.000 0.000 0.272 156 S C -1.233 173.411 174.600 0.074 0.000 1.149 156 S CA -0.852 57.398 58.200 0.083 0.000 0.888 156 S CB 1.319 64.577 63.200 0.097 0.000 1.110 156 S HN 0.325 nan 8.310 nan 0.000 0.463 157 V N 2.843 122.800 119.914 0.072 0.000 2.407 157 V HA 0.910 5.030 4.120 -0.000 0.000 0.291 157 V C -0.327 175.826 176.094 0.098 0.000 1.018 157 V CA 0.961 63.300 62.300 0.064 0.000 0.842 157 V CB 0.753 32.593 31.823 0.027 0.000 0.996 157 V HN 1.657 nan 8.190 nan 0.000 0.426 158 T N 5.484 120.107 114.554 0.114 0.000 2.648 158 T HA 0.626 4.976 4.350 -0.000 0.000 0.304 158 T C -0.576 174.173 174.700 0.082 0.000 1.312 158 T CA -0.290 61.903 62.100 0.154 0.000 1.023 158 T CB 1.397 70.458 68.868 0.322 0.000 1.612 158 T HN 1.262 nan 8.240 nan 0.000 0.487 159 I N -1.236 119.321 120.570 -0.021 0.000 3.436 159 I HA 0.579 4.749 4.170 -0.000 0.000 0.296 159 I C -0.645 175.429 176.117 -0.073 0.000 1.143 159 I CA -0.893 60.356 61.300 -0.085 0.000 1.009 159 I CB 1.287 39.185 38.000 -0.171 0.000 1.301 159 I HN 0.853 nan 8.210 nan 0.000 0.503 160 D N 1.320 121.680 120.400 -0.067 0.000 2.551 160 D HA 0.067 4.707 4.640 -0.000 0.000 0.223 160 D C 0.660 176.930 176.300 -0.050 0.000 1.144 160 D CA -0.103 53.899 54.000 0.002 0.000 1.025 160 D CB -0.129 40.701 40.800 0.050 0.000 1.085 160 D HN 0.448 nan 8.370 nan 0.000 0.506 161 Y N 0.993 121.292 120.300 -0.001 0.000 2.298 161 Y HA -0.262 4.287 4.550 -0.000 0.000 0.287 161 Y C 2.214 178.134 175.900 0.034 0.000 1.164 161 Y CA 0.952 59.077 58.100 0.042 0.000 1.229 161 Y CB -0.167 38.297 38.460 0.008 0.000 0.977 161 Y HN 0.377 nan 8.280 nan 0.000 0.538 162 E N 0.400 120.706 120.200 0.178 0.000 1.996 162 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 162 E C 2.073 178.761 176.600 0.147 0.000 1.002 162 E CA 1.722 58.201 56.400 0.132 0.000 0.840 162 E CB -0.486 29.265 29.700 0.084 0.000 0.786 162 E HN 0.219 nan 8.360 nan 0.000 0.469 163 Q N 0.048 119.901 119.800 0.088 0.000 2.248 163 Q HA -0.178 4.161 4.340 -0.000 0.000 0.208 163 Q C 1.892 178.041 176.000 0.248 0.000 0.984 163 Q CA 1.323 57.191 55.803 0.107 0.000 0.875 163 Q CB -0.533 28.260 28.738 0.092 0.000 0.910 163 Q HN 0.420 nan 8.270 nan 0.000 0.433 164 A N 1.107 123.989 122.820 0.103 0.000 1.827 164 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 164 A C 2.296 180.098 177.584 0.364 0.000 1.212 164 A CA 2.357 54.477 52.037 0.138 0.000 0.624 164 A CB -1.206 17.871 19.000 0.129 0.000 0.853 164 A HN 0.402 nan 8.150 nan 0.000 0.450 165 A N -1.723 121.352 122.820 0.425 0.000 2.032 165 A HA -0.071 4.249 4.320 -0.000 0.000 0.221 165 A C 1.984 179.658 177.584 0.150 0.000 1.165 165 A CA 1.917 54.203 52.037 0.416 0.000 0.645 165 A CB -0.745 18.558 19.000 0.505 0.000 0.807 165 A HN 0.750 nan 8.150 nan 0.000 0.453 166 F N 1.258 121.254 119.950 0.077 0.000 1.990 166 F HA -0.173 4.354 4.527 0.000 0.000 0.294 166 F C 1.903 177.706 175.800 0.006 0.000 1.177 166 F CA 2.169 60.189 58.000 0.033 0.000 1.167 166 F CB -0.586 38.446 39.000 0.053 0.000 0.971 166 F HN 0.244 nan 8.300 nan 0.000 0.483 167 D N 0.653 121.411 120.400 0.596 0.000 2.244 167 D HA -0.294 4.346 4.640 -0.000 0.000 0.197 167 D C 2.187 178.560 176.300 0.121 0.000 1.006 167 D CA 1.608 55.834 54.000 0.377 0.000 0.888 167 D CB -0.682 40.316 40.800 0.330 0.000 0.912 167 D HN 0.433 nan 8.370 nan 0.000 0.452 168 A N 0.525 123.344 122.820 -0.001 0.000 1.832 168 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 168 A C 2.636 180.053 177.584 -0.279 0.000 1.200 168 A CA 1.586 53.509 52.037 -0.189 0.000 0.610 168 A CB -0.857 17.862 19.000 -0.467 0.000 0.842 168 A HN 0.141 nan 8.150 nan 0.000 0.444 169 V N 0.111 119.772 119.914 -0.421 0.000 2.233 169 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 169 V C 2.711 178.674 176.094 -0.217 0.000 1.050 169 V CA 2.391 64.514 62.300 -0.295 0.000 1.010 169 V CB -1.015 30.682 31.823 -0.210 0.000 0.637 169 V HN 0.707 nan 8.190 nan 0.000 0.444 170 Q N 1.155 120.764 119.800 -0.318 0.000 2.344 170 Q HA -0.241 4.099 4.340 -0.000 0.000 0.212 170 Q C 2.188 178.135 176.000 -0.088 0.000 0.991 170 Q CA 2.353 57.991 55.803 -0.276 0.000 0.897 170 Q CB -0.591 27.944 28.738 -0.339 0.000 0.915 170 Q HN 0.854 nan 8.270 nan 0.000 0.438 171 S N -1.574 114.102 115.700 -0.040 0.000 2.406 171 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 171 S C 1.901 176.484 174.600 -0.029 0.000 1.030 171 S CA 0.594 58.803 58.200 0.015 0.000 0.958 171 S CB -0.416 62.874 63.200 0.150 0.000 0.811 171 S HN 0.447 nan 8.310 nan 0.000 0.489 172 L N 0.823 122.006 121.223 -0.068 0.000 2.083 172 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 172 L C 2.516 179.373 176.870 -0.023 0.000 1.083 172 L CA 1.279 56.038 54.840 -0.135 0.000 0.752 172 L CB -0.661 41.288 42.059 -0.183 0.000 0.899 172 L HN 0.312 nan 8.230 nan 0.000 0.433 173 I N -0.371 120.195 120.570 -0.007 0.000 2.286 173 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 173 I C 2.097 178.234 176.117 0.033 0.000 1.115 173 I CA 1.186 62.504 61.300 0.029 0.000 1.392 173 I CB -0.378 37.608 38.000 -0.024 0.000 1.065 173 I HN 0.272 nan 8.210 nan 0.000 0.418 174 D N -0.008 120.396 120.400 0.007 0.000 2.144 174 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 174 D C 2.289 178.596 176.300 0.012 0.000 0.978 174 D CA 1.328 55.329 54.000 0.003 0.000 0.833 174 D CB -0.027 40.764 40.800 -0.014 0.000 0.961 174 D HN 0.176 nan 8.370 nan 0.000 0.470 175 S N -0.855 114.858 115.700 0.021 0.000 2.419 175 S HA -0.022 4.448 4.470 -0.000 0.000 0.233 175 S C 1.379 176.050 174.600 0.119 0.000 1.016 175 S CA 1.601 59.831 58.200 0.050 0.000 0.974 175 S CB 0.039 63.268 63.200 0.047 0.000 0.786 175 S HN 0.462 nan 8.310 nan 0.000 0.492 176 G N 0.350 109.242 108.800 0.154 0.000 2.188 176 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.112 176 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.112 176 G C -0.289 174.672 174.900 0.103 0.000 1.048 176 G CA -0.506 44.658 45.100 0.106 0.000 0.720 176 G HN 0.592 nan 8.290 nan 0.000 0.487 177 H N 0.094 119.170 119.070 0.011 0.000 2.487 177 H HA 0.370 4.926 4.556 0.000 0.000 0.333 177 H C 0.960 176.307 175.328 0.032 0.000 1.114 177 H CA 0.337 56.400 56.048 0.025 0.000 1.310 177 H CB 2.335 32.116 29.762 0.032 0.000 1.462 177 H HN 0.274 nan 8.280 nan 0.000 0.516 178 K N 2.993 123.443 120.400 0.084 0.000 2.189 178 K HA -0.024 4.296 4.320 -0.000 0.000 0.218 178 K C -0.062 176.622 176.600 0.141 0.000 1.031 178 K CA 0.093 56.428 56.287 0.080 0.000 0.962 178 K CB 0.042 32.568 32.500 0.043 0.000 1.005 178 K HN 0.754 nan 8.250 nan 0.000 0.459 179 N N 1.689 120.506 118.700 0.195 0.000 2.469 179 N HA 0.260 5.000 4.740 -0.000 0.000 0.239 179 N C -0.977 174.775 175.510 0.403 0.000 1.053 179 N CA -0.362 52.916 53.050 0.379 0.000 0.937 179 N CB 0.750 39.526 38.487 0.481 0.000 1.163 179 N HN 0.152 nan 8.380 nan 0.000 0.509 180 I N 1.963 122.745 120.570 0.353 0.000 2.321 180 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 180 I C 0.751 177.033 176.117 0.275 0.000 0.998 180 I CA -0.676 60.776 61.300 0.253 0.000 1.227 180 I CB 1.338 39.504 38.000 0.276 0.000 1.368 180 I HN 0.611 nan 8.210 nan 0.000 0.466 181 A N 6.388 129.166 122.820 -0.069 0.000 2.260 181 A HA 0.707 5.027 4.320 -0.000 0.000 0.278 181 A C -0.722 176.858 177.584 -0.006 0.000 1.269 181 A CA -0.040 51.937 52.037 -0.100 0.000 0.824 181 A CB 0.560 19.349 19.000 -0.351 0.000 1.238 181 A HN 0.689 nan 8.150 nan 0.000 0.507 182 F N -0.944 118.816 119.950 -0.317 0.000 2.911 182 F HA 0.425 4.952 4.527 -0.000 0.000 0.349 182 F C -1.450 174.136 175.800 -0.357 0.000 1.222 182 F CA -0.573 57.149 58.000 -0.463 0.000 1.164 182 F CB 0.650 38.981 39.000 -1.115 0.000 1.454 182 F HN 0.317 nan 8.300 nan 0.000 0.616 183 V N 5.234 124.609 119.914 -0.897 0.000 2.408 183 V HA 0.404 4.524 4.120 -0.000 0.000 0.267 183 V C 0.298 175.636 176.094 -1.261 0.000 1.047 183 V CA -0.042 61.765 62.300 -0.821 0.000 0.937 183 V CB 0.920 32.444 31.823 -0.498 0.000 0.999 183 V HN 0.796 nan 8.190 nan 0.000 0.472 184 S N 3.987 119.024 115.700 -1.105 0.000 2.651 184 S HA 0.758 5.228 4.470 -0.000 0.000 0.291 184 S C 0.600 174.862 174.600 -0.564 0.000 1.141 184 S CA 0.070 57.737 58.200 -0.888 0.000 1.027 184 S CB 1.557 64.512 63.200 -0.409 0.000 1.043 184 S HN 0.924 nan 8.310 nan 0.000 0.530 185 G N 0.870 109.361 108.800 -0.515 0.000 2.489 185 G HA2 0.302 4.262 3.960 -0.000 0.000 0.271 185 G HA3 0.302 4.262 3.960 -0.000 0.000 0.271 185 G C -0.459 174.104 174.900 -0.560 0.000 1.427 185 G CA -0.473 44.137 45.100 -0.816 0.000 1.057 185 G HN 0.724 nan 8.290 nan 0.000 0.532 186 T N 1.129 115.314 114.554 -0.614 0.000 2.758 186 T HA 0.104 4.454 4.350 -0.000 0.000 0.281 186 T C 0.607 175.270 174.700 -0.063 0.000 0.963 186 T CA 0.321 62.292 62.100 -0.215 0.000 1.201 186 T CB -0.275 68.569 68.868 -0.040 0.000 0.906 186 T HN 0.185 nan 8.240 nan 0.000 0.528 187 L N 4.248 125.451 121.223 -0.034 0.000 2.410 187 L HA 0.225 4.564 4.340 -0.000 0.000 0.273 187 L C 1.298 178.236 176.870 0.113 0.000 1.144 187 L CA 0.534 55.414 54.840 0.067 0.000 0.863 187 L CB 0.350 42.440 42.059 0.051 0.000 1.140 187 L HN 0.934 nan 8.230 nan 0.000 0.463 188 E N 1.213 121.586 120.200 0.290 0.000 1.661 188 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 188 E C -0.328 176.473 176.600 0.334 0.000 0.682 188 E CA -0.093 56.451 56.400 0.240 0.000 1.423 188 E CB -0.410 29.346 29.700 0.094 0.000 4.530 188 E HN 0.675 nan 8.360 nan 0.000 0.611 189 E N 2.875 123.157 120.200 0.137 0.000 2.166 189 E HA 0.115 4.465 4.350 -0.000 0.000 0.279 189 E C -2.149 174.214 176.600 -0.395 0.000 1.095 189 E CA -1.478 54.901 56.400 -0.036 0.000 0.888 189 E CB 1.193 30.894 29.700 0.003 0.000 1.041 189 E HN 0.153 nan 8.360 nan 0.000 0.414 190 P HA -0.238 nan 4.420 nan 0.000 0.218 190 P C 0.894 177.845 177.300 -0.582 0.000 1.147 190 P CA 1.268 63.875 63.100 -0.823 0.000 0.827 190 P CB 0.106 31.641 31.700 -0.276 0.000 0.778 191 I N -1.657 118.662 120.570 -0.418 0.000 2.361 191 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 191 I C 1.814 177.752 176.117 -0.298 0.000 1.133 191 I CA 1.606 62.667 61.300 -0.398 0.000 1.413 191 I CB -0.741 37.026 38.000 -0.388 0.000 1.073 191 I HN 0.073 nan 8.210 nan 0.000 0.424 192 N N 0.323 118.867 118.700 -0.261 0.000 2.245 192 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 192 N C 1.434 176.905 175.510 -0.064 0.000 1.036 192 N CA 0.767 53.748 53.050 -0.115 0.000 0.857 192 N CB -0.110 38.350 38.487 -0.045 0.000 1.015 192 N HN 0.507 nan 8.380 nan 0.000 0.436 193 H N -0.968 118.098 119.070 -0.008 0.000 2.592 193 H HA 0.587 5.143 4.556 -0.000 0.000 0.291 193 H C 0.401 175.723 175.328 -0.010 0.000 1.052 193 H CA 0.014 56.063 56.048 0.001 0.000 1.175 193 H CB 0.232 29.995 29.762 0.001 0.000 1.378 193 H HN 0.191 nan 8.280 nan 0.000 0.576 194 A N -0.086 122.704 122.820 -0.049 0.000 2.167 194 A HA 0.209 4.529 4.320 -0.000 0.000 0.184 194 A C 1.454 179.026 177.584 -0.019 0.000 1.675 194 A CA -0.257 51.785 52.037 0.008 0.000 1.215 194 A CB 0.610 19.592 19.000 -0.030 0.000 1.427 194 A HN 0.169 nan 8.150 nan 0.000 0.457 195 K N 0.070 120.432 120.400 -0.062 0.000 2.410 195 K HA 0.292 4.612 4.320 -0.000 0.000 0.204 195 K C 1.240 177.847 176.600 0.011 0.000 1.268 195 K CA 0.357 56.635 56.287 -0.014 0.000 0.896 195 K CB -0.293 32.183 32.500 -0.040 0.000 1.401 195 K HN 0.107 nan 8.250 nan 0.000 0.479 196 K N 1.572 121.945 120.400 -0.045 0.000 1.973 196 K HA -0.043 4.277 4.320 -0.000 0.000 0.212 196 K C 2.201 178.739 176.600 -0.104 0.000 1.047 196 K CA 1.227 57.480 56.287 -0.056 0.000 0.937 196 K CB -0.719 31.736 32.500 -0.075 0.000 0.721 196 K HN -0.021 nan 8.250 nan 0.000 0.440 197 V N 1.802 121.644 119.914 -0.121 0.000 2.307 197 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 197 V C 2.092 178.177 176.094 -0.015 0.000 1.045 197 V CA 1.804 64.021 62.300 -0.138 0.000 1.024 197 V CB -0.243 31.585 31.823 0.009 0.000 0.651 197 V HN 0.203 nan 8.190 nan 0.000 0.449 198 K N 0.667 121.077 120.400 0.017 0.000 2.362 198 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 198 K C 1.703 178.338 176.600 0.058 0.000 1.045 198 K CA 1.457 57.765 56.287 0.036 0.000 0.936 198 K CB -0.853 31.673 32.500 0.043 0.000 0.747 198 K HN 0.623 nan 8.250 nan 0.000 0.467 199 G N -1.806 107.041 108.800 0.079 0.000 2.743 199 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.206 199 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.206 199 G C 1.448 176.422 174.900 0.124 0.000 1.115 199 G CA 0.153 45.354 45.100 0.168 0.000 0.782 199 G HN 0.412 nan 8.290 nan 0.000 0.524 200 Y N 1.563 121.800 120.300 -0.105 0.000 2.114 200 Y HA -0.014 4.536 4.550 -0.000 0.000 0.284 200 Y C 2.744 178.568 175.900 -0.127 0.000 1.143 200 Y CA 2.055 60.047 58.100 -0.180 0.000 1.135 200 Y CB 0.005 38.182 38.460 -0.471 0.000 0.980 200 Y HN 0.051 nan 8.280 nan 0.000 0.499 201 K N 0.372 120.563 120.400 -0.348 0.000 1.985 201 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 201 K C 2.339 178.814 176.600 -0.208 0.000 1.047 201 K CA 1.667 57.722 56.287 -0.386 0.000 0.932 201 K CB -0.388 32.000 32.500 -0.187 0.000 0.716 201 K HN 0.267 nan 8.250 nan 0.000 0.439 202 R N 0.896 121.362 120.500 -0.055 0.000 2.153 202 R HA -0.260 4.080 4.340 -0.000 0.000 0.252 202 R C 2.069 178.391 176.300 0.037 0.000 1.158 202 R CA 1.782 57.916 56.100 0.057 0.000 0.975 202 R CB -0.313 30.102 30.300 0.192 0.000 0.871 202 R HN 0.264 nan 8.270 nan 0.000 0.450 203 A N 0.908 123.635 122.820 -0.155 0.000 1.873 203 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 203 A C 2.255 179.651 177.584 -0.314 0.000 1.186 203 A CA 1.230 52.947 52.037 -0.534 0.000 0.616 203 A CB -0.470 18.067 19.000 -0.773 0.000 0.823 203 A HN 0.341 nan 8.150 nan 0.000 0.442 204 L N -0.219 120.833 121.223 -0.284 0.000 1.976 204 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 204 L C 3.140 179.932 176.870 -0.131 0.000 1.071 204 L CA 2.041 56.754 54.840 -0.213 0.000 0.746 204 L CB -1.097 40.787 42.059 -0.292 0.000 0.890 204 L HN 0.652 nan 8.230 nan 0.000 0.432 205 T N -2.594 111.888 114.554 -0.120 0.000 2.720 205 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 205 T C 1.598 176.278 174.700 -0.032 0.000 1.037 205 T CA 1.561 63.621 62.100 -0.066 0.000 1.144 205 T CB -0.544 68.293 68.868 -0.052 0.000 0.864 205 T HN 0.429 nan 8.240 nan 0.000 0.444 206 E N 0.744 120.936 120.200 -0.014 0.000 2.455 206 E HA -0.062 4.288 4.350 -0.000 0.000 0.202 206 E C 1.319 177.924 176.600 0.008 0.000 1.045 206 E CA 0.821 57.239 56.400 0.030 0.000 0.872 206 E CB -0.228 29.542 29.700 0.117 0.000 0.792 206 E HN 0.543 nan 8.360 nan 0.000 0.542 207 S N -1.318 114.365 115.700 -0.027 0.000 2.603 207 S HA 0.264 4.734 4.470 -0.000 0.000 0.232 207 S C 0.917 175.505 174.600 -0.020 0.000 1.016 207 S CA 0.248 58.434 58.200 -0.024 0.000 0.976 207 S CB 1.249 64.422 63.200 -0.046 0.000 0.921 207 S HN 0.546 nan 8.310 nan 0.000 0.516 208 G N 1.687 110.474 108.800 -0.023 0.000 2.184 208 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 208 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 208 G C 0.002 174.887 174.900 -0.026 0.000 0.975 208 G CA 0.108 45.196 45.100 -0.020 0.000 0.642 208 G HN 0.460 nan 8.290 nan 0.000 0.536 209 L N 2.524 123.726 121.223 -0.035 0.000 2.380 209 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 209 L C -0.481 176.360 176.870 -0.049 0.000 1.138 209 L CA -1.937 52.883 54.840 -0.032 0.000 0.832 209 L CB 0.500 42.542 42.059 -0.028 0.000 1.124 209 L HN 0.026 nan 8.230 nan 0.000 0.454 210 P HA -0.010 nan 4.420 nan 0.000 0.281 210 P C -0.489 176.766 177.300 -0.075 0.000 1.274 210 P CA -0.119 62.944 63.100 -0.061 0.000 0.794 210 P CB 0.754 32.411 31.700 -0.071 0.000 1.201 211 V N -0.716 119.151 119.914 -0.077 0.000 3.076 211 V HA 0.094 4.214 4.120 -0.000 0.000 0.374 211 V C 0.367 176.441 176.094 -0.033 0.000 1.303 211 V CA -0.735 61.523 62.300 -0.071 0.000 1.602 211 V CB 0.042 31.806 31.823 -0.099 0.000 1.167 211 V HN 0.586 nan 8.190 nan 0.000 0.596 212 R N 0.197 120.652 120.500 -0.075 0.000 2.590 212 R HA 0.215 4.555 4.340 -0.000 0.000 0.274 212 R C 0.011 176.341 176.300 0.049 0.000 1.061 212 R CA -0.053 56.003 56.100 -0.074 0.000 1.081 212 R CB 0.583 30.746 30.300 -0.229 0.000 0.984 212 R HN 0.331 nan 8.270 nan 0.000 0.448 213 D N 1.426 121.863 120.400 0.061 0.000 2.349 213 D HA -0.092 4.548 4.640 -0.000 0.000 0.224 213 D C 1.184 177.568 176.300 0.139 0.000 1.029 213 D CA 1.051 55.122 54.000 0.119 0.000 0.879 213 D CB 0.076 40.923 40.800 0.079 0.000 0.906 213 D HN 0.686 nan 8.370 nan 0.000 0.528 214 S N -0.354 115.419 115.700 0.123 0.000 2.481 214 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 214 S C 1.470 176.264 174.600 0.324 0.000 0.996 214 S CA 0.208 58.502 58.200 0.156 0.000 0.942 214 S CB -0.347 62.916 63.200 0.105 0.000 0.768 214 S HN 0.129 nan 8.310 nan 0.000 0.520 215 Y N 1.296 121.655 120.300 0.100 0.000 2.466 215 Y HA 0.494 5.044 4.550 -0.000 0.000 0.272 215 Y C 0.618 176.615 175.900 0.163 0.000 1.169 215 Y CA -1.431 56.750 58.100 0.136 0.000 1.285 215 Y CB -0.013 38.564 38.460 0.195 0.000 1.078 215 Y HN 0.298 nan 8.280 nan 0.000 0.523 216 I N 0.993 121.736 120.570 0.288 0.000 2.778 216 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 216 I C -0.402 175.768 176.117 0.089 0.000 1.236 216 I CA -0.535 60.905 61.300 0.232 0.000 1.089 216 I CB 0.787 38.981 38.000 0.324 0.000 1.601 216 I HN -0.285 nan 8.210 nan 0.000 0.573 217 V N 4.727 124.634 119.914 -0.011 0.000 2.686 217 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 217 V C 0.002 175.995 176.094 -0.168 0.000 1.057 217 V CA -0.008 62.251 62.300 -0.070 0.000 1.012 217 V CB 1.787 33.563 31.823 -0.079 0.000 1.006 217 V HN 0.767 nan 8.190 nan 0.000 0.477 218 E N 4.942 125.049 120.200 -0.155 0.000 2.187 218 E HA 0.721 5.070 4.350 -0.000 0.000 0.268 218 E C -0.072 176.389 176.600 -0.232 0.000 0.896 218 E CA -0.504 55.762 56.400 -0.223 0.000 0.766 218 E CB 1.831 31.434 29.700 -0.161 0.000 1.142 218 E HN 0.854 nan 8.360 nan 0.000 0.408 219 G N 1.773 110.387 108.800 -0.309 0.000 2.606 219 G HA2 0.281 4.241 3.960 -0.000 0.000 0.262 219 G HA3 0.281 4.241 3.960 -0.000 0.000 0.262 219 G C -0.293 174.410 174.900 -0.328 0.000 1.394 219 G CA -0.134 44.799 45.100 -0.279 0.000 1.044 219 G HN 0.759 nan 8.290 nan 0.000 0.553 220 D N -2.998 117.224 120.400 -0.296 0.000 2.837 220 D HA 0.134 4.774 4.640 -0.000 0.000 0.340 220 D C -0.019 176.162 176.300 -0.197 0.000 1.451 220 D CA -0.855 52.968 54.000 -0.295 0.000 0.798 220 D CB -0.285 40.451 40.800 -0.108 0.000 1.169 220 D HN 0.367 nan 8.370 nan 0.000 0.449 221 Y N -1.399 118.859 120.300 -0.070 0.000 4.543 221 Y HA -0.309 4.241 4.550 -0.000 0.000 0.303 221 Y C 0.930 176.823 175.900 -0.012 0.000 1.054 221 Y CA 0.991 59.063 58.100 -0.046 0.000 1.902 221 Y CB -2.284 36.163 38.460 -0.022 0.000 1.052 221 Y HN 0.122 nan 8.280 nan 0.000 0.448 222 T N 0.925 115.532 114.554 0.087 0.000 2.932 222 T HA 0.038 4.388 4.350 -0.000 0.000 0.312 222 T C 0.998 175.742 174.700 0.075 0.000 1.071 222 T CA 0.427 62.579 62.100 0.087 0.000 1.128 222 T CB 0.644 69.537 68.868 0.041 0.000 0.984 222 T HN 0.366 nan 8.240 nan 0.000 0.549 223 Y N 2.378 122.689 120.300 0.017 0.000 2.263 223 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 223 Y C 1.994 177.894 175.900 0.000 0.000 1.130 223 Y CA 1.518 59.623 58.100 0.008 0.000 1.179 223 Y CB -0.111 38.366 38.460 0.028 0.000 0.998 223 Y HN 0.699 nan 8.280 nan 0.000 0.532 224 D N -0.112 120.253 120.400 -0.058 0.000 2.178 224 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 224 D C 2.310 178.499 176.300 -0.185 0.000 0.980 224 D CA 1.651 55.565 54.000 -0.143 0.000 0.842 224 D CB -0.237 40.588 40.800 0.041 0.000 0.948 224 D HN 0.558 nan 8.370 nan 0.000 0.472 225 S N 0.657 116.273 115.700 -0.140 0.000 2.399 225 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 225 S C 2.248 176.729 174.600 -0.199 0.000 1.022 225 S CA 1.240 59.353 58.200 -0.146 0.000 0.983 225 S CB -0.746 62.374 63.200 -0.132 0.000 0.803 225 S HN 0.248 nan 8.310 nan 0.000 0.480 226 G N 1.120 109.765 108.800 -0.259 0.000 2.443 226 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.219 226 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.219 226 G C 1.247 175.987 174.900 -0.267 0.000 1.131 226 G CA 0.766 45.702 45.100 -0.274 0.000 0.775 226 G HN 0.500 nan 8.290 nan 0.000 0.547 227 I N 0.921 121.305 120.570 -0.309 0.000 2.133 227 I HA -0.064 4.106 4.170 -0.000 0.000 0.238 227 I C 2.712 178.744 176.117 -0.142 0.000 1.074 227 I CA 1.319 62.485 61.300 -0.223 0.000 1.342 227 I CB -0.355 37.520 38.000 -0.209 0.000 1.053 227 I HN 0.248 nan 8.210 nan 0.000 0.404 228 E N 0.419 120.541 120.200 -0.130 0.000 2.070 228 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 228 E C 2.287 178.828 176.600 -0.099 0.000 1.004 228 E CA 1.438 57.781 56.400 -0.095 0.000 0.805 228 E CB -0.470 29.180 29.700 -0.085 0.000 0.744 228 E HN 0.535 nan 8.360 nan 0.000 0.451 229 A N 1.234 123.977 122.820 -0.128 0.000 1.927 229 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 229 A C 2.560 180.076 177.584 -0.113 0.000 1.185 229 A CA 1.893 53.850 52.037 -0.133 0.000 0.639 229 A CB -0.913 17.977 19.000 -0.183 0.000 0.820 229 A HN 0.161 nan 8.150 nan 0.000 0.451 230 V N 0.172 120.018 119.914 -0.113 0.000 2.626 230 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 230 V C 2.289 178.346 176.094 -0.061 0.000 1.067 230 V CA 1.935 64.182 62.300 -0.089 0.000 1.081 230 V CB -0.961 30.814 31.823 -0.082 0.000 0.686 230 V HN 0.606 nan 8.190 nan 0.000 0.468 231 E N 0.812 120.978 120.200 -0.057 0.000 2.028 231 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 231 E C 2.237 178.820 176.600 -0.028 0.000 0.988 231 E CA 1.219 57.597 56.400 -0.036 0.000 0.799 231 E CB -0.213 29.466 29.700 -0.036 0.000 0.755 231 E HN 0.609 nan 8.360 nan 0.000 0.447 232 K N 1.022 121.402 120.400 -0.034 0.000 1.987 232 K HA -0.128 4.192 4.320 -0.000 0.000 0.216 232 K C 2.258 178.854 176.600 -0.005 0.000 1.051 232 K CA 1.201 57.477 56.287 -0.018 0.000 0.942 232 K CB -0.419 32.066 32.500 -0.025 0.000 0.722 232 K HN 0.080 nan 8.250 nan 0.000 0.444 233 L N 1.215 122.423 121.223 -0.026 0.000 2.556 233 L HA -0.167 4.173 4.340 -0.000 0.000 0.230 233 L C 1.883 178.743 176.870 -0.016 0.000 1.163 233 L CA 0.652 55.474 54.840 -0.029 0.000 0.819 233 L CB -0.298 41.704 42.059 -0.096 0.000 0.939 233 L HN 0.247 nan 8.230 nan 0.000 0.452 234 L N -1.542 119.675 121.223 -0.009 0.000 2.609 234 L HA 0.068 4.408 4.340 -0.000 0.000 0.230 234 L C 1.051 177.931 176.870 0.018 0.000 1.087 234 L CA -0.050 54.791 54.840 0.002 0.000 0.874 234 L CB 0.238 42.292 42.059 -0.007 0.000 1.114 234 L HN -0.013 nan 8.230 nan 0.000 0.488 235 E N 1.750 121.961 120.200 0.019 0.000 2.422 235 E HA 0.121 4.471 4.350 -0.000 0.000 0.267 235 E C -0.751 175.872 176.600 0.038 0.000 1.466 235 E CA 0.145 56.559 56.400 0.023 0.000 1.767 235 E CB -0.079 29.629 29.700 0.014 0.000 1.471 235 E HN 0.314 nan 8.360 nan 0.000 0.446 236 E N -0.994 119.238 120.200 0.053 0.000 2.331 236 E HA 0.154 4.504 4.350 -0.000 0.000 0.275 236 E C -0.309 176.332 176.600 0.070 0.000 0.895 236 E CA -0.576 55.867 56.400 0.072 0.000 0.753 236 E CB 1.455 31.230 29.700 0.124 0.000 1.216 236 E HN -0.079 nan 8.360 nan 0.000 0.434 237 D N 0.788 121.221 120.400 0.054 0.000 2.116 237 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 237 D C 0.124 176.463 176.300 0.065 0.000 0.998 237 D CA 1.317 55.344 54.000 0.045 0.000 0.836 237 D CB 0.257 41.074 40.800 0.028 0.000 0.951 237 D HN 0.227 nan 8.370 nan 0.000 0.449 238 E N 1.442 121.696 120.200 0.090 0.000 1.941 238 E HA 0.107 4.457 4.350 -0.000 0.000 0.275 238 E C -0.529 176.221 176.600 0.249 0.000 1.113 238 E CA -0.067 56.417 56.400 0.140 0.000 0.878 238 E CB 0.378 30.134 29.700 0.094 0.000 1.070 238 E HN 0.279 nan 8.360 nan 0.000 0.399 239 K N 4.175 124.672 120.400 0.160 0.000 2.312 239 K HA 0.272 4.592 4.320 -0.000 0.000 0.287 239 K C -2.315 174.334 176.600 0.082 0.000 1.062 239 K CA -1.748 54.603 56.287 0.106 0.000 0.934 239 K CB 0.524 33.055 32.500 0.052 0.000 1.027 239 K HN 0.110 nan 8.250 nan 0.000 0.478 240 P HA -0.036 nan 4.420 nan 0.000 0.268 240 P C 0.451 177.731 177.300 -0.033 0.000 1.204 240 P CA 0.002 62.965 63.100 -0.229 0.000 0.768 240 P CB 0.637 31.997 31.700 -0.567 0.000 0.842 241 T N -0.359 114.232 114.554 0.061 0.000 3.067 241 T HA 0.355 4.705 4.350 -0.000 0.000 0.257 241 T C 0.625 175.483 174.700 0.263 0.000 1.105 241 T CA 0.172 62.338 62.100 0.110 0.000 1.104 241 T CB 0.115 68.954 68.868 -0.047 0.000 0.925 241 T HN 0.499 nan 8.240 nan 0.000 0.498 242 A N 0.946 123.901 122.820 0.225 0.000 2.437 242 A HA 0.719 5.039 4.320 -0.000 0.000 0.293 242 A C -0.841 176.770 177.584 0.044 0.000 1.038 242 A CA -0.940 51.160 52.037 0.105 0.000 0.708 242 A CB 1.100 20.056 19.000 -0.072 0.000 1.251 242 A HN 0.385 nan 8.150 nan 0.000 0.409 243 I N 1.580 122.163 120.570 0.022 0.000 2.577 243 I HA 0.501 4.671 4.170 -0.000 0.000 0.305 243 I C -0.858 175.330 176.117 0.118 0.000 0.986 243 I CA -0.622 60.684 61.300 0.010 0.000 1.189 243 I CB 1.790 39.754 38.000 -0.060 0.000 1.355 243 I HN 0.653 nan 8.210 nan 0.000 0.476 244 F N 6.271 126.180 119.950 -0.069 0.000 2.434 244 F HA 0.547 5.074 4.527 -0.000 0.000 0.355 244 F C -0.849 174.892 175.800 -0.098 0.000 1.115 244 F CA -1.081 56.923 58.000 0.007 0.000 1.010 244 F CB 0.849 39.931 39.000 0.136 0.000 1.234 244 F HN 0.018 nan 8.300 nan 0.000 0.439 245 V N 4.973 124.749 119.914 -0.231 0.000 2.481 245 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 245 V C 1.007 176.788 176.094 -0.522 0.000 1.042 245 V CA -0.256 61.757 62.300 -0.478 0.000 0.928 245 V CB 1.253 32.932 31.823 -0.240 0.000 0.986 245 V HN 0.895 nan 8.190 nan 0.000 0.462 246 G N 2.094 110.528 108.800 -0.609 0.000 3.262 246 G HA2 0.337 4.297 3.960 -0.000 0.000 0.228 246 G HA3 0.337 4.297 3.960 -0.000 0.000 0.228 246 G C 0.366 175.249 174.900 -0.028 0.000 1.197 246 G CA 0.210 45.080 45.100 -0.384 0.000 0.819 246 G HN 0.646 nan 8.290 nan 0.000 0.531 247 T N 0.589 115.136 114.554 -0.012 0.000 3.295 247 T HA 0.247 4.597 4.350 -0.000 0.000 0.331 247 T C -1.835 172.893 174.700 0.047 0.000 1.142 247 T CA -0.689 61.449 62.100 0.064 0.000 1.078 247 T CB 1.760 70.675 68.868 0.078 0.000 1.150 247 T HN -0.026 nan 8.240 nan 0.000 0.465 248 D N 3.442 123.885 120.400 0.071 0.000 2.343 248 D HA 0.565 5.205 4.640 -0.000 0.000 0.255 248 D C 0.561 176.902 176.300 0.068 0.000 1.187 248 D CA 0.699 54.731 54.000 0.053 0.000 0.875 248 D CB 0.948 41.777 40.800 0.048 0.000 1.136 248 D HN 0.751 nan 8.370 nan 0.000 0.469 252 L N 1.170 122.375 121.223 -0.030 0.000 2.043 252 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 252 L C 2.468 179.281 176.870 -0.094 0.000 1.075 252 L CA 2.418 57.238 54.840 -0.033 0.000 0.752 252 L CB -0.173 41.974 42.059 0.147 0.000 0.891 252 L HN 0.569 nan 8.230 nan 0.000 0.432 253 G N -1.914 106.763 108.800 -0.205 0.000 2.403 253 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 253 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 253 G C 1.468 176.186 174.900 -0.305 0.000 1.154 253 G CA 0.704 45.425 45.100 -0.632 0.000 0.784 253 G HN 0.258 nan 8.290 nan 0.000 0.538 254 V N 0.979 120.761 119.914 -0.219 0.000 2.913 254 V HA -0.065 4.055 4.120 -0.000 0.000 0.260 254 V C 2.545 178.578 176.094 -0.101 0.000 1.098 254 V CA 1.081 63.290 62.300 -0.151 0.000 1.121 254 V CB -0.266 31.473 31.823 -0.139 0.000 0.714 254 V HN 0.401 nan 8.190 nan 0.000 0.487 255 I N -0.894 119.605 120.570 -0.118 0.000 2.429 255 I HA -0.103 4.067 4.170 -0.000 0.000 0.247 255 I C 2.380 178.504 176.117 0.012 0.000 1.099 255 I CA 1.104 62.360 61.300 -0.073 0.000 1.422 255 I CB -0.477 37.454 38.000 -0.116 0.000 1.112 255 I HN 0.311 nan 8.210 nan 0.000 0.430 256 H N 0.503 119.594 119.070 0.035 0.000 2.387 256 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 256 H C 2.379 177.710 175.328 0.006 0.000 1.099 256 H CA 0.926 57.005 56.048 0.052 0.000 1.315 256 H CB -0.168 29.682 29.762 0.147 0.000 1.380 256 H HN 0.387 nan 8.280 nan 0.000 0.513 257 G N 0.500 109.342 108.800 0.071 0.000 2.421 257 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 257 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 257 G C 1.930 176.838 174.900 0.013 0.000 1.171 257 G CA 0.764 45.869 45.100 0.010 0.000 0.775 257 G HN 0.476 nan 8.290 nan 0.000 0.543 258 A N 0.571 123.395 122.820 0.006 0.000 1.883 258 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 258 A C 2.361 179.962 177.584 0.028 0.000 1.186 258 A CA 2.069 54.111 52.037 0.009 0.000 0.624 258 A CB -0.535 18.467 19.000 0.004 0.000 0.822 258 A HN 0.474 nan 8.150 nan 0.000 0.444 259 Q N -0.510 119.322 119.800 0.053 0.000 2.084 259 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 259 Q C 1.533 177.562 176.000 0.047 0.000 0.978 259 Q CA 1.382 57.221 55.803 0.061 0.000 0.844 259 Q CB -0.295 28.502 28.738 0.099 0.000 0.898 259 Q HN 0.599 nan 8.270 nan 0.000 0.426 260 D N 0.348 120.778 120.400 0.050 0.000 2.182 260 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 260 D C 1.446 177.758 176.300 0.020 0.000 0.986 260 D CA 0.854 54.873 54.000 0.031 0.000 0.847 260 D CB -0.085 40.734 40.800 0.031 0.000 0.942 260 D HN 0.032 nan 8.370 nan 0.000 0.467 261 R N 0.023 120.534 120.500 0.019 0.000 2.346 261 R HA 0.064 4.404 4.340 -0.000 0.000 0.225 261 R C 1.008 177.317 176.300 0.014 0.000 0.987 261 R CA 0.441 56.548 56.100 0.012 0.000 1.106 261 R CB -0.251 30.052 30.300 0.006 0.000 1.090 261 R HN 0.242 nan 8.270 nan 0.000 0.502 262 G N 0.703 109.514 108.800 0.018 0.000 2.245 262 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 262 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 262 G C 0.085 174.997 174.900 0.020 0.000 0.985 262 G CA 0.227 45.338 45.100 0.018 0.000 0.625 262 G HN 0.260 nan 8.290 nan 0.000 0.536 263 L N 1.329 122.563 121.223 0.020 0.000 2.490 263 L HA 0.298 4.638 4.340 -0.000 0.000 0.274 263 L C 0.769 177.655 176.870 0.027 0.000 1.201 263 L CA -0.060 54.792 54.840 0.021 0.000 0.869 263 L CB 0.589 42.658 42.059 0.017 0.000 1.123 263 L HN 0.324 nan 8.230 nan 0.000 0.484 264 N N 3.026 121.742 118.700 0.027 0.000 2.500 264 N HA 0.146 4.886 4.740 -0.000 0.000 0.236 264 N C -1.112 174.420 175.510 0.035 0.000 1.022 264 N CA -0.336 52.733 53.050 0.031 0.000 0.935 264 N CB 0.836 39.340 38.487 0.028 0.000 1.147 264 N HN 0.282 nan 8.380 nan 0.000 0.512 265 V N 6.348 126.285 119.914 0.038 0.000 2.488 265 V HA 0.259 4.379 4.120 -0.000 0.000 0.277 265 V C -1.046 175.073 176.094 0.041 0.000 1.046 265 V CA -0.943 61.381 62.300 0.040 0.000 0.986 265 V CB 1.422 33.266 31.823 0.035 0.000 0.989 265 V HN 0.623 nan 8.190 nan 0.000 0.475 266 P HA 0.086 nan 4.420 nan 0.000 0.264 266 P C 0.800 178.136 177.300 0.060 0.000 1.259 266 P CA 0.070 63.202 63.100 0.054 0.000 0.841 266 P CB 0.460 32.194 31.700 0.056 0.000 1.232 267 N N 0.983 119.711 118.700 0.046 0.000 2.192 267 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 267 N C 0.838 176.372 175.510 0.040 0.000 1.013 267 N CA 1.493 54.568 53.050 0.041 0.000 0.863 267 N CB -0.101 38.404 38.487 0.030 0.000 0.990 267 N HN 0.288 nan 8.380 nan 0.000 0.430 268 D N -0.140 120.284 120.400 0.042 0.000 2.805 268 D HA 0.077 4.717 4.640 -0.000 0.000 0.271 268 D C 0.413 176.745 176.300 0.053 0.000 1.166 268 D CA 0.079 54.100 54.000 0.036 0.000 1.004 268 D CB -0.183 40.634 40.800 0.028 0.000 1.136 268 D HN 0.036 nan 8.370 nan 0.000 0.444 269 L N 1.698 122.955 121.223 0.056 0.000 2.295 269 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 269 L C -0.250 176.666 176.870 0.077 0.000 1.018 269 L CA -0.461 54.421 54.840 0.069 0.000 0.841 269 L CB 1.104 43.183 42.059 0.034 0.000 1.218 269 L HN -0.123 nan 8.230 nan 0.000 0.424 270 E N 4.502 124.774 120.200 0.121 0.000 2.392 270 E HA 0.473 4.823 4.350 -0.000 0.000 0.259 270 E C -0.869 175.749 176.600 0.030 0.000 1.108 270 E CA -0.124 56.315 56.400 0.065 0.000 0.916 270 E CB 1.217 30.921 29.700 0.007 0.000 0.989 270 E HN 0.590 nan 8.360 nan 0.000 0.432 271 I N 2.540 123.126 120.570 0.027 0.000 2.752 271 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 271 I C -0.801 175.351 176.117 0.058 0.000 1.219 271 I CA -0.613 60.709 61.300 0.036 0.000 1.030 271 I CB 1.780 39.792 38.000 0.020 0.000 1.259 271 I HN 0.360 nan 8.210 nan 0.000 0.423 272 I N 3.151 123.786 120.570 0.108 0.000 2.607 272 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 272 I C 0.069 176.334 176.117 0.246 0.000 1.129 272 I CA -0.394 60.988 61.300 0.136 0.000 1.042 272 I CB 2.355 40.420 38.000 0.109 0.000 1.242 272 I HN 0.678 nan 8.210 nan 0.000 0.421 273 G N 3.979 112.883 108.800 0.173 0.000 2.601 273 G HA2 0.682 4.642 3.960 -0.000 0.000 0.317 273 G HA3 0.682 4.642 3.960 -0.000 0.000 0.317 273 G C -1.831 173.240 174.900 0.286 0.000 1.246 273 G CA -0.393 44.823 45.100 0.192 0.000 1.012 273 G HN 0.369 nan 8.290 nan 0.000 0.494 274 F N -0.363 119.631 119.950 0.075 0.000 2.520 274 F HA 0.500 5.027 4.527 -0.000 0.000 0.322 274 F C 0.381 176.203 175.800 0.038 0.000 1.103 274 F CA -0.018 58.032 58.000 0.084 0.000 0.926 274 F CB 2.133 41.170 39.000 0.062 0.000 1.154 274 F HN 0.625 nan 8.300 nan 0.000 0.453 275 D N 1.308 121.460 120.400 -0.412 0.000 2.732 275 D HA -0.224 4.416 4.640 -0.000 0.000 0.245 275 D C -0.150 176.087 176.300 -0.104 0.000 0.855 275 D CA 1.315 55.222 54.000 -0.155 0.000 1.838 275 D CB -0.901 39.960 40.800 0.102 0.000 1.321 275 D HN 0.614 nan 8.370 nan 0.000 0.656 276 N N -0.123 118.538 118.700 -0.064 0.000 2.929 276 N HA -0.134 4.606 4.740 -0.000 0.000 0.246 276 N C -0.973 174.522 175.510 -0.025 0.000 1.111 276 N CA 1.391 54.407 53.050 -0.058 0.000 0.679 276 N CB -1.364 37.067 38.487 -0.094 0.000 1.008 276 N HN 0.412 nan 8.380 nan 0.000 0.559 277 T N 0.097 114.656 114.554 0.009 0.000 2.766 277 T HA 0.101 4.451 4.350 -0.000 0.000 0.295 277 T C 1.591 176.288 174.700 -0.006 0.000 1.024 277 T CA 0.065 62.172 62.100 0.012 0.000 1.018 277 T CB 0.838 69.734 68.868 0.048 0.000 1.002 277 T HN 0.384 nan 8.240 nan 0.000 0.532 278 R N 0.770 121.263 120.500 -0.012 0.000 2.303 278 R HA -0.002 4.338 4.340 -0.000 0.000 0.225 278 R C 1.735 178.032 176.300 -0.006 0.000 1.114 278 R CA 1.011 57.102 56.100 -0.015 0.000 1.007 278 R CB -0.350 29.939 30.300 -0.018 0.000 0.861 278 R HN 0.584 nan 8.270 nan 0.000 0.471 279 L N -0.433 120.792 121.223 0.004 0.000 2.313 279 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 279 L C 2.091 178.964 176.870 0.005 0.000 1.119 279 L CA 0.581 55.425 54.840 0.008 0.000 0.809 279 L CB -0.222 41.849 42.059 0.020 0.000 0.933 279 L HN 0.153 nan 8.230 nan 0.000 0.449 280 S N -0.264 115.436 115.700 0.001 0.000 2.711 280 S HA -0.055 4.415 4.470 -0.000 0.000 0.237 280 S C 0.741 175.338 174.600 -0.004 0.000 0.971 280 S CA 0.814 59.011 58.200 -0.005 0.000 0.964 280 S CB -0.744 62.446 63.200 -0.017 0.000 0.775 280 S HN 0.624 nan 8.310 nan 0.000 0.540 284 R N 3.702 124.253 120.500 0.085 0.000 2.435 284 R HA 0.679 5.019 4.340 -0.000 0.000 0.308 284 R C -2.698 173.647 176.300 0.075 0.000 0.975 284 R CA -1.826 54.316 56.100 0.071 0.000 0.867 284 R CB 1.940 32.283 30.300 0.073 0.000 1.171 284 R HN 0.541 nan 8.270 nan 0.000 0.470 285 P HA 0.065 nan 4.420 nan 0.000 0.275 285 P C -0.764 176.555 177.300 0.031 0.000 1.228 285 P CA -0.435 62.689 63.100 0.040 0.000 0.786 285 P CB 0.792 32.515 31.700 0.039 0.000 0.927 286 Q N 1.148 120.966 119.800 0.029 0.000 2.308 286 Q HA -0.053 4.287 4.340 -0.000 0.000 0.313 286 Q C 0.104 176.116 176.000 0.020 0.000 1.075 286 Q CA 0.325 56.142 55.803 0.023 0.000 0.995 286 Q CB 0.012 28.764 28.738 0.023 0.000 1.107 286 Q HN 0.406 nan 8.270 nan 0.000 0.380 287 L N 3.459 124.688 121.223 0.009 0.000 2.410 287 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 287 L C -0.137 176.732 176.870 -0.003 0.000 1.144 287 L CA 0.594 55.437 54.840 0.005 0.000 0.863 287 L CB 0.796 42.854 42.059 -0.002 0.000 1.140 287 L HN 0.462 nan 8.230 nan 0.000 0.463 288 T N 4.074 118.631 114.554 0.005 0.000 2.884 288 T HA 0.432 4.782 4.350 -0.000 0.000 0.298 288 T C -0.127 174.527 174.700 -0.076 0.000 0.998 288 T CA -0.141 61.935 62.100 -0.040 0.000 1.124 288 T CB 0.694 69.572 68.868 0.017 0.000 0.931 288 T HN 0.735 nan 8.240 nan 0.000 0.531 289 S N 1.879 117.481 115.700 -0.162 0.000 2.537 289 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 289 S C -0.864 173.611 174.600 -0.209 0.000 1.142 289 S CA -0.848 57.279 58.200 -0.120 0.000 0.870 289 S CB 1.075 64.230 63.200 -0.076 0.000 1.112 289 S HN 0.431 nan 8.310 nan 0.000 0.466 290 V N 3.552 123.360 119.914 -0.178 0.000 2.555 290 V HA 0.301 4.421 4.120 -0.000 0.000 0.286 290 V C 0.234 176.123 176.094 -0.341 0.000 1.044 290 V CA -0.441 61.706 62.300 -0.254 0.000 1.026 290 V CB 1.130 32.782 31.823 -0.285 0.000 0.981 290 V HN 0.683 nan 8.190 nan 0.000 0.480 291 V N 5.159 124.936 119.914 -0.227 0.000 2.498 291 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 291 V C 0.107 176.094 176.094 -0.179 0.000 1.048 291 V CA -0.178 62.016 62.300 -0.178 0.000 0.967 291 V CB 1.192 32.952 31.823 -0.106 0.000 0.988 291 V HN 0.982 nan 8.190 nan 0.000 0.473 292 Q N 5.546 125.253 119.800 -0.155 0.000 2.320 292 Q HA 0.448 4.788 4.340 -0.000 0.000 0.268 292 Q C -2.551 173.425 176.000 -0.040 0.000 1.023 292 Q CA -1.580 54.164 55.803 -0.097 0.000 0.744 292 Q CB 2.289 30.998 28.738 -0.048 0.000 1.246 292 Q HN 0.573 nan 8.270 nan 0.000 0.462 296 D N 1.720 122.068 120.400 -0.087 0.000 2.182 296 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 296 D C 2.039 178.243 176.300 -0.160 0.000 0.986 296 D CA 2.142 56.052 54.000 -0.149 0.000 0.847 296 D CB 0.127 40.922 40.800 -0.008 0.000 0.942 296 D HN 0.497 nan 8.370 nan 0.000 0.467 297 I N 1.003 121.503 120.570 -0.117 0.000 2.252 297 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 297 I C 2.614 178.663 176.117 -0.114 0.000 1.102 297 I CA 1.237 62.492 61.300 -0.075 0.000 1.385 297 I CB -0.384 37.604 38.000 -0.020 0.000 1.064 297 I HN -0.004 nan 8.210 nan 0.000 0.414 298 G N 0.218 108.911 108.800 -0.179 0.000 2.448 298 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 298 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 298 G C 1.741 176.492 174.900 -0.248 0.000 1.127 298 G CA 0.844 45.831 45.100 -0.188 0.000 0.766 298 G HN 0.490 nan 8.290 nan 0.000 0.552 299 A N 0.331 122.943 122.820 -0.345 0.000 1.844 299 A HA 0.192 4.512 4.320 -0.000 0.000 0.212 299 A C 2.422 179.879 177.584 -0.211 0.000 1.221 299 A CA 1.386 53.218 52.037 -0.341 0.000 0.607 299 A CB -0.709 18.030 19.000 -0.435 0.000 0.878 299 A HN 0.231 nan 8.150 nan 0.000 0.451 300 V N 0.619 120.439 119.914 -0.157 0.000 2.944 300 V HA -0.082 4.038 4.120 -0.000 0.000 0.265 300 V C 1.687 177.732 176.094 -0.082 0.000 1.125 300 V CA 0.891 63.136 62.300 -0.093 0.000 1.145 300 V CB -2.013 29.776 31.823 -0.057 0.000 0.725 300 V HN 0.622 nan 8.190 nan 0.000 0.510 304 L N 2.215 123.393 121.223 -0.076 0.000 2.093 304 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 304 L C 2.125 178.807 176.870 -0.312 0.000 1.085 304 L CA 1.560 56.298 54.840 -0.170 0.000 0.755 304 L CB -0.399 41.546 42.059 -0.190 0.000 0.904 304 L HN 0.250 nan 8.230 nan 0.000 0.435 305 L N -1.188 119.910 121.223 -0.207 0.000 2.191 305 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 305 L C 2.105 178.961 176.870 -0.023 0.000 1.103 305 L CA 2.187 56.925 54.840 -0.169 0.000 0.769 305 L CB -0.864 41.164 42.059 -0.051 0.000 0.908 305 L HN 0.280 nan 8.230 nan 0.000 0.438 306 T N -0.776 113.816 114.554 0.064 0.000 2.942 306 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 306 T C 1.792 176.576 174.700 0.139 0.000 1.062 306 T CA 0.919 63.128 62.100 0.182 0.000 1.139 306 T CB -0.047 69.019 68.868 0.331 0.000 0.883 306 T HN 0.350 nan 8.240 nan 0.000 0.468 307 K N 0.341 120.798 120.400 0.095 0.000 2.113 307 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 307 K C 0.751 177.544 176.600 0.322 0.000 1.047 307 K CA 1.020 57.403 56.287 0.160 0.000 0.928 307 K CB -0.187 32.407 32.500 0.157 0.000 0.716 307 K HN 0.504 nan 8.250 nan 0.000 0.446 311 K N 1.344 121.787 120.400 0.072 0.000 3.772 311 K HA -0.251 4.069 4.320 -0.000 0.000 0.274 311 K C -0.793 175.829 176.600 0.036 0.000 0.815 311 K CA 1.115 57.428 56.287 0.043 0.000 0.642 311 K CB -1.338 31.173 32.500 0.018 0.000 1.709 311 K HN 0.602 nan 8.250 nan 0.000 0.438 312 E N -0.182 120.057 120.200 0.065 0.000 2.916 312 E HA 0.131 4.481 4.350 -0.000 0.000 0.217 312 E C -0.255 176.388 176.600 0.072 0.000 1.100 312 E CA -0.759 55.673 56.400 0.053 0.000 0.891 312 E CB 1.134 30.863 29.700 0.048 0.000 1.311 312 E HN 0.119 nan 8.360 nan 0.000 0.421 313 T N 1.147 115.720 114.554 0.031 0.000 2.701 313 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 313 T C 0.095 174.839 174.700 0.074 0.000 1.011 313 T CA 0.381 62.490 62.100 0.016 0.000 1.157 313 T CB 0.168 69.031 68.868 -0.008 0.000 1.063 313 T HN 0.329 nan 8.240 nan 0.000 0.457 314 V N 3.934 123.906 119.914 0.097 0.000 3.040 314 V HA 0.473 4.593 4.120 -0.000 0.000 0.312 314 V C 0.044 176.197 176.094 0.097 0.000 1.115 314 V CA -0.774 61.611 62.300 0.143 0.000 0.998 314 V CB 2.243 34.241 31.823 0.292 0.000 1.042 314 V HN 0.838 nan 8.190 nan 0.000 0.433 315 D N 1.274 121.724 120.400 0.084 0.000 2.772 315 D HA 0.439 5.079 4.640 -0.000 0.000 0.272 315 D C -0.641 175.699 176.300 0.067 0.000 1.314 315 D CA 0.292 54.329 54.000 0.062 0.000 0.835 315 D CB 0.519 41.345 40.800 0.044 0.000 1.080 315 D HN 0.550 nan 8.370 nan 0.000 0.482 316 S N -1.001 114.754 115.700 0.091 0.000 2.511 316 S HA 0.081 4.551 4.470 -0.000 0.000 0.283 316 S C 0.386 175.055 174.600 0.115 0.000 1.078 316 S CA -0.625 57.626 58.200 0.084 0.000 0.994 316 S CB 1.413 64.653 63.200 0.066 0.000 1.171 316 S HN -0.048 nan 8.310 nan 0.000 0.444 317 S N 1.596 117.366 115.700 0.116 0.000 2.497 317 S HA 0.311 4.781 4.470 -0.000 0.000 0.221 317 S C 0.317 174.976 174.600 0.100 0.000 1.037 317 S CA 0.344 58.631 58.200 0.145 0.000 0.920 317 S CB 0.000 63.294 63.200 0.156 0.000 0.800 317 S HN 0.560 nan 8.310 nan 0.000 0.505 318 I N 2.660 123.279 120.570 0.083 0.000 2.347 318 I HA 0.381 4.551 4.170 -0.000 0.000 0.283 318 I C -0.636 175.520 176.117 0.065 0.000 1.058 318 I CA -0.325 61.019 61.300 0.074 0.000 1.202 318 I CB 1.100 39.142 38.000 0.071 0.000 1.386 318 I HN -0.064 nan 8.210 nan 0.000 0.475 319 V N 5.703 125.653 119.914 0.059 0.000 2.644 319 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 319 V C 0.075 176.203 176.094 0.056 0.000 1.053 319 V CA -0.644 61.686 62.300 0.049 0.000 0.987 319 V CB 1.656 33.500 31.823 0.035 0.000 1.006 319 V HN 0.614 nan 8.190 nan 0.000 0.472 320 Q N 3.409 123.240 119.800 0.052 0.000 2.464 320 Q HA 0.504 4.844 4.340 -0.000 0.000 0.256 320 Q C -1.136 174.894 176.000 0.049 0.000 1.020 320 Q CA -0.107 55.731 55.803 0.058 0.000 0.716 320 Q CB 1.121 29.896 28.738 0.062 0.000 1.230 320 Q HN 0.710 nan 8.270 nan 0.000 0.494 321 L N 5.531 126.779 121.223 0.043 0.000 2.417 321 L HA 0.478 4.818 4.340 -0.000 0.000 0.268 321 L C -1.675 175.230 176.870 0.058 0.000 1.158 321 L CA -1.745 53.116 54.840 0.035 0.000 0.819 321 L CB 0.380 42.451 42.059 0.020 0.000 1.112 321 L HN 0.541 nan 8.230 nan 0.000 0.458 322 P HA 0.105 nan 4.420 nan 0.000 0.275 322 P C -1.242 176.125 177.300 0.111 0.000 1.270 322 P CA 0.141 63.280 63.100 0.066 0.000 0.791 322 P CB 0.640 32.340 31.700 -0.001 0.000 1.089 323 H N -2.187 116.858 119.070 -0.043 0.000 3.003 323 H HA 0.628 5.184 4.556 -0.000 0.000 0.327 323 H C -0.841 174.454 175.328 -0.053 0.000 1.353 323 H CA -0.899 55.108 56.048 -0.069 0.000 1.142 323 H CB 1.565 31.269 29.762 -0.096 0.000 1.864 323 H HN 0.692 nan 8.280 nan 0.000 0.529 324 R N 0.621 121.057 120.500 -0.105 0.000 2.829 324 R HA 0.654 4.994 4.340 -0.000 0.000 0.267 324 R C -1.720 174.524 176.300 -0.093 0.000 1.051 324 R CA -0.987 55.035 56.100 -0.131 0.000 0.927 324 R CB 0.949 31.186 30.300 -0.105 0.000 1.292 324 R HN 0.270 nan 8.270 nan 0.000 0.445 325 I N 0.774 121.255 120.570 -0.148 0.000 2.404 325 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 325 I C -0.618 175.233 176.117 -0.443 0.000 0.992 325 I CA -0.566 60.502 61.300 -0.386 0.000 1.149 325 I CB 1.871 39.424 38.000 -0.745 0.000 1.315 325 I HN 0.577 nan 8.210 nan 0.000 0.446 326 E N 5.951 125.913 120.200 -0.396 0.000 2.014 326 E HA 0.319 4.669 4.350 -0.000 0.000 0.275 326 E C -1.400 175.021 176.600 -0.299 0.000 0.997 326 E CA -0.219 56.041 56.400 -0.234 0.000 0.804 326 E CB 0.100 29.716 29.700 -0.139 0.000 1.090 326 E HN 0.248 nan 8.360 nan 0.000 0.401 327 F N 4.439 124.383 119.950 -0.010 0.000 2.438 327 F HA 0.347 4.874 4.527 0.000 0.000 0.360 327 F C 1.356 177.153 175.800 -0.005 0.000 1.118 327 F CA -0.108 57.887 58.000 -0.007 0.000 1.164 327 F CB 0.768 39.762 39.000 -0.009 0.000 1.131 327 F HN 0.366 nan 8.300 nan 0.000 0.527 328 R N 1.402 121.987 120.500 0.142 0.000 2.471 328 R HA 0.274 4.614 4.340 -0.000 0.000 0.113 328 R C 0.918 177.273 176.300 0.091 0.000 1.392 328 R CA -0.592 55.561 56.100 0.089 0.000 1.211 328 R CB 0.027 30.351 30.300 0.041 0.000 1.102 328 R HN 0.315 nan 8.270 nan 0.000 0.430 329 Q N 0.456 120.293 119.800 0.062 0.000 2.297 329 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 329 Q C 1.883 177.917 176.000 0.057 0.000 0.931 329 Q CA 0.947 56.782 55.803 0.054 0.000 0.885 329 Q CB -0.106 28.656 28.738 0.041 0.000 0.991 329 Q HN 0.384 nan 8.270 nan 0.000 0.498 330 S N 0.250 115.981 115.700 0.053 0.000 2.423 330 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 330 S C 0.660 175.297 174.600 0.060 0.000 1.028 330 S CA 1.418 59.647 58.200 0.048 0.000 1.000 330 S CB -0.318 62.904 63.200 0.038 0.000 0.797 330 S HN 0.595 nan 8.310 nan 0.000 0.487 331 T N -0.213 114.393 114.554 0.087 0.000 2.885 331 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 331 T C -0.270 174.471 174.700 0.069 0.000 1.019 331 T CA -1.103 61.050 62.100 0.088 0.000 1.010 331 T CB 1.503 70.468 68.868 0.161 0.000 1.022 331 T HN -0.029 nan 8.240 nan 0.000 0.466 332 K N 0.000 120.430 120.400 0.051 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.310 56.287 0.038 0.000 0.838 332 K CB 0.000 32.532 32.500 0.053 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543