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 3hs3_1_B DATA FIRST_RESID 57 DATA SEQUENCE KKSKMIGIII PDLNNRFYAQ IIDGIQEVIQ KEGYTALISF STNSDVKKYQ DATA SEQUENCE NAIINFENNN VDGIITSAFT IPPNFHLNTP LVMYDSANIN DDIVRIVSNN DATA SEQUENCE TKGGKESIKL LSKKIEKVLI QHWPLSLPTI RERIEAMTAE ASKLKIDYLL DATA SEQUENCE EETPENNPYI SAQSALNKSN QFDAIITVND LYAAEIIKEA KRRNLKIPDD DATA SEQUENCE FQLVGYDNNI LCGYTSPTIS TIDQNPKLIG QTAAHRLLDL MSGNNSTRNS DATA SEQUENCE IIDVLPIKRD STEG 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 57 K HA 0.000 nan 4.320 nan 0.000 0.191 57 K C 0.000 176.608 176.600 0.013 0.000 0.988 57 K CA 0.000 56.292 56.287 0.008 0.000 0.838 57 K CB 0.000 32.503 32.500 0.005 0.000 1.064 58 K N 1.135 121.542 120.400 0.011 0.000 2.110 58 K HA 0.242 4.561 4.320 -0.000 0.000 0.263 58 K C 0.575 177.181 176.600 0.010 0.000 0.975 58 K CA -0.229 56.070 56.287 0.021 0.000 0.895 58 K CB 1.698 34.215 32.500 0.027 0.000 1.060 58 K HN 0.767 nan 8.250 nan 0.000 0.448 59 S N 0.750 116.465 115.700 0.025 0.000 2.503 59 S HA 0.013 4.483 4.470 -0.000 0.000 0.215 59 S C 0.169 174.771 174.600 0.003 0.000 1.003 59 S CA -0.158 58.050 58.200 0.015 0.000 0.910 59 S CB 0.024 63.240 63.200 0.027 0.000 0.790 59 S HN 0.509 nan 8.310 nan 0.000 0.514 60 K N 0.336 120.748 120.400 0.020 0.000 3.129 60 K HA -0.102 4.217 4.320 -0.000 0.000 0.273 60 K C -0.646 176.036 176.600 0.137 0.000 1.123 60 K CA 0.890 57.137 56.287 -0.067 0.000 0.800 60 K CB -2.344 29.994 32.500 -0.269 0.000 1.238 60 K HN 0.598 nan 8.250 nan 0.000 0.492 61 M N 0.405 120.107 119.600 0.170 0.000 2.465 61 M HA 0.475 4.955 4.480 -0.000 0.000 0.316 61 M C -0.246 176.076 176.300 0.036 0.000 1.121 61 M CA -0.873 54.483 55.300 0.093 0.000 0.934 61 M CB 1.929 34.540 32.600 0.018 0.000 1.692 61 M HN -0.163 nan 8.290 nan 0.000 0.444 62 I N 1.883 122.415 120.570 -0.063 0.000 2.418 62 I HA 0.389 4.558 4.170 -0.000 0.000 0.287 62 I C 0.409 176.316 176.117 -0.351 0.000 1.008 62 I CA -0.425 60.756 61.300 -0.199 0.000 1.104 62 I CB 1.370 39.240 38.000 -0.216 0.000 1.264 62 I HN 0.764 nan 8.210 nan 0.000 0.438 63 G N 7.208 115.642 108.800 -0.611 0.000 2.403 63 G HA2 0.626 4.585 3.960 -0.000 0.000 0.259 63 G HA3 0.626 4.585 3.960 -0.000 0.000 0.259 63 G C -0.456 174.007 174.900 -0.728 0.000 1.244 63 G CA -0.224 44.071 45.100 -1.341 0.000 0.849 63 G HN 0.511 nan 8.290 nan 0.000 0.532 64 I N 1.678 122.001 120.570 -0.412 0.000 2.582 64 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 64 I C -0.536 175.681 176.117 0.167 0.000 1.066 64 I CA -0.690 60.590 61.300 -0.033 0.000 1.053 64 I CB 2.487 40.450 38.000 -0.063 0.000 1.241 64 I HN 0.223 nan 8.210 nan 0.000 0.421 65 I N 7.001 127.723 120.570 0.254 0.000 2.406 65 I HA 0.578 4.748 4.170 -0.000 0.000 0.290 65 I C -0.514 175.720 176.117 0.195 0.000 0.999 65 I CA -0.629 60.792 61.300 0.201 0.000 1.124 65 I CB 1.640 39.822 38.000 0.304 0.000 1.289 65 I HN 0.473 nan 8.210 nan 0.000 0.441 66 I N 3.027 123.613 120.570 0.027 0.000 3.093 66 I HA 0.517 4.686 4.170 -0.000 0.000 0.308 66 I C -2.704 173.387 176.117 -0.044 0.000 1.303 66 I CA -2.018 59.302 61.300 0.034 0.000 0.975 66 I CB 2.192 40.225 38.000 0.055 0.000 1.286 66 I HN 0.142 nan 8.210 nan 0.000 0.459 67 P HA 0.010 nan 4.420 nan 0.000 0.214 67 P C -0.833 176.523 177.300 0.094 0.000 1.162 67 P CA 1.340 64.366 63.100 -0.124 0.000 0.871 67 P CB 0.087 31.595 31.700 -0.320 0.000 0.783 68 D N -3.310 117.139 120.400 0.082 0.000 2.809 68 D HA 0.058 4.698 4.640 -0.000 0.000 0.336 68 D C -0.489 175.938 176.300 0.213 0.000 1.367 68 D CA -0.496 53.610 54.000 0.176 0.000 0.815 68 D CB 0.357 41.177 40.800 0.033 0.000 1.381 68 D HN -0.130 nan 8.370 nan 0.000 0.471 69 L N 0.392 121.718 121.223 0.172 0.000 2.818 69 L HA 0.209 4.549 4.340 -0.000 0.000 0.243 69 L C 1.658 178.623 176.870 0.158 0.000 1.185 69 L CA -0.351 54.604 54.840 0.191 0.000 0.988 69 L CB -0.368 41.788 42.059 0.162 0.000 1.292 69 L HN 0.245 nan 8.230 nan 0.000 0.519 70 N N 0.762 119.554 118.700 0.153 0.000 2.083 70 N HA -0.101 4.638 4.740 -0.000 0.000 0.190 70 N C 0.910 176.524 175.510 0.173 0.000 1.047 70 N CA 0.813 53.946 53.050 0.137 0.000 0.845 70 N CB -0.112 38.445 38.487 0.116 0.000 1.025 70 N HN 0.285 nan 8.380 nan 0.000 0.428 71 N N 1.231 120.075 118.700 0.240 0.000 2.307 71 N HA -0.077 4.663 4.740 -0.000 0.000 0.230 71 N C 1.091 176.732 175.510 0.219 0.000 1.297 71 N CA 0.174 53.373 53.050 0.249 0.000 0.884 71 N CB 0.682 39.366 38.487 0.327 0.000 1.115 71 N HN 0.067 nan 8.380 nan 0.000 0.436 72 R N 1.482 122.096 120.500 0.190 0.000 2.092 72 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 72 R C 1.806 178.191 176.300 0.142 0.000 1.119 72 R CA 1.041 57.230 56.100 0.148 0.000 0.970 72 R CB -0.405 29.976 30.300 0.134 0.000 0.864 72 R HN 0.666 nan 8.270 nan 0.000 0.440 73 F N 0.572 120.511 119.950 -0.019 0.000 2.043 73 F HA -0.281 4.245 4.527 -0.001 0.000 0.297 73 F C 1.547 177.231 175.800 -0.192 0.000 1.121 73 F CA 1.847 59.756 58.000 -0.152 0.000 1.199 73 F CB -0.619 38.202 39.000 -0.300 0.000 0.968 73 F HN 0.024 nan 8.300 nan 0.000 0.478 74 Y N -0.146 120.224 120.300 0.117 0.000 2.263 74 Y HA 0.040 4.590 4.550 -0.000 0.000 0.292 74 Y C 2.510 178.384 175.900 -0.043 0.000 1.130 74 Y CA 0.888 58.980 58.100 -0.015 0.000 1.179 74 Y CB -1.409 37.148 38.460 0.160 0.000 0.998 74 Y HN 0.150 nan 8.280 nan 0.000 0.532 75 A N -0.179 122.734 122.820 0.155 0.000 1.902 75 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 75 A C 2.150 179.740 177.584 0.010 0.000 1.181 75 A CA 1.462 53.555 52.037 0.094 0.000 0.623 75 A CB -0.443 18.619 19.000 0.102 0.000 0.818 75 A HN 0.335 nan 8.150 nan 0.000 0.443 76 Q N -0.538 119.243 119.800 -0.033 0.000 2.172 76 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 76 Q C 2.108 178.015 176.000 -0.156 0.000 0.964 76 Q CA 0.996 56.754 55.803 -0.076 0.000 0.855 76 Q CB -0.261 28.437 28.738 -0.065 0.000 0.918 76 Q HN 0.772 nan 8.270 nan 0.000 0.444 77 I N 0.509 120.919 120.570 -0.268 0.000 2.179 77 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 77 I C 2.045 178.006 176.117 -0.260 0.000 1.088 77 I CA 0.723 61.798 61.300 -0.374 0.000 1.357 77 I CB -0.183 37.427 38.000 -0.650 0.000 1.051 77 I HN 0.149 nan 8.210 nan 0.000 0.409 78 I N 0.473 120.944 120.570 -0.164 0.000 2.286 78 I HA -0.286 3.883 4.170 -0.000 0.000 0.248 78 I C 2.275 178.346 176.117 -0.076 0.000 1.115 78 I CA 1.558 62.799 61.300 -0.098 0.000 1.392 78 I CB -1.308 36.684 38.000 -0.013 0.000 1.065 78 I HN 0.295 nan 8.210 nan 0.000 0.418 79 D N 1.047 121.411 120.400 -0.061 0.000 2.104 79 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 79 D C 2.253 178.515 176.300 -0.063 0.000 0.994 79 D CA 1.656 55.630 54.000 -0.043 0.000 0.830 79 D CB -0.239 40.544 40.800 -0.029 0.000 0.959 79 D HN 0.297 nan 8.370 nan 0.000 0.452 80 G N 0.401 109.146 108.800 -0.092 0.000 2.418 80 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 80 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 80 G C 1.958 176.786 174.900 -0.121 0.000 1.158 80 G CA 0.722 45.763 45.100 -0.098 0.000 0.771 80 G HN 0.367 nan 8.290 nan 0.000 0.545 81 I N 1.245 121.731 120.570 -0.140 0.000 2.142 81 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 81 I C 3.066 179.113 176.117 -0.117 0.000 1.078 81 I CA 1.768 62.979 61.300 -0.147 0.000 1.343 81 I CB -0.324 37.586 38.000 -0.150 0.000 1.046 81 I HN 0.318 nan 8.210 nan 0.000 0.405 82 Q N 1.204 120.955 119.800 -0.081 0.000 2.124 82 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 82 Q C 1.825 177.801 176.000 -0.041 0.000 0.977 82 Q CA 1.872 57.645 55.803 -0.049 0.000 0.850 82 Q CB -0.727 27.995 28.738 -0.026 0.000 0.901 82 Q HN 0.514 nan 8.270 nan 0.000 0.429 83 E N 0.111 120.282 120.200 -0.049 0.000 2.058 83 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 83 E C 1.760 178.333 176.600 -0.045 0.000 0.997 83 E CA 1.720 58.098 56.400 -0.036 0.000 0.801 83 E CB 0.086 29.766 29.700 -0.034 0.000 0.746 83 E HN 0.332 nan 8.360 nan 0.000 0.450 84 V N 1.705 121.561 119.914 -0.097 0.000 2.323 84 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 84 V C 2.433 178.477 176.094 -0.082 0.000 1.041 84 V CA 1.759 63.974 62.300 -0.142 0.000 1.025 84 V CB -0.555 31.050 31.823 -0.363 0.000 0.656 84 V HN 0.465 nan 8.190 nan 0.000 0.451 85 I N -1.649 118.874 120.570 -0.078 0.000 2.500 85 I HA -0.160 4.010 4.170 -0.000 0.000 0.252 85 I C 2.307 178.499 176.117 0.124 0.000 1.142 85 I CA 1.440 62.743 61.300 0.004 0.000 1.451 85 I CB -0.560 37.390 38.000 -0.083 0.000 1.093 85 I HN 0.237 nan 8.210 nan 0.000 0.430 86 Q N 1.485 121.318 119.800 0.056 0.000 2.167 86 Q HA -0.198 4.141 4.340 -0.000 0.000 0.202 86 Q C 2.115 178.143 176.000 0.046 0.000 0.970 86 Q CA 1.475 57.310 55.803 0.054 0.000 0.855 86 Q CB -0.087 28.666 28.738 0.024 0.000 0.911 86 Q HN 0.466 nan 8.270 nan 0.000 0.438 87 K N 0.966 121.390 120.400 0.040 0.000 2.209 87 K HA -0.152 4.167 4.320 -0.000 0.000 0.204 87 K C 1.073 177.702 176.600 0.048 0.000 1.048 87 K CA 1.097 57.405 56.287 0.035 0.000 0.940 87 K CB 0.299 32.818 32.500 0.032 0.000 0.729 87 K HN 0.006 nan 8.250 nan 0.000 0.451 88 E N -0.836 119.421 120.200 0.095 0.000 2.444 88 E HA 0.148 4.498 4.350 -0.000 0.000 0.191 88 E C 0.636 177.224 176.600 -0.019 0.000 1.041 88 E CA 0.564 57.029 56.400 0.109 0.000 0.883 88 E CB 0.626 30.487 29.700 0.267 0.000 1.024 88 E HN 0.469 nan 8.360 nan 0.000 0.470 89 G N 0.906 109.685 108.800 -0.036 0.000 2.143 89 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.249 89 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.249 89 G C -0.164 174.598 174.900 -0.231 0.000 0.981 89 G CA 0.012 45.025 45.100 -0.146 0.000 0.665 89 G HN 0.242 nan 8.290 nan 0.000 0.528 90 Y N 0.524 120.806 120.300 -0.030 0.000 2.335 90 Y HA 0.632 5.182 4.550 -0.001 0.000 0.323 90 Y C 1.039 176.916 175.900 -0.038 0.000 1.224 90 Y CA 0.026 58.103 58.100 -0.038 0.000 1.241 90 Y CB 1.721 40.151 38.460 -0.050 0.000 1.235 90 Y HN 0.060 nan 8.280 nan 0.000 0.492 91 T N 1.827 116.455 114.554 0.124 0.000 2.841 91 T HA 0.639 4.988 4.350 -0.000 0.000 0.283 91 T C -0.597 174.123 174.700 0.033 0.000 1.000 91 T CA -0.834 61.299 62.100 0.055 0.000 0.977 91 T CB 1.151 70.036 68.868 0.028 0.000 0.979 91 T HN 0.741 nan 8.240 nan 0.000 0.446 92 A N 2.770 125.593 122.820 0.005 0.000 2.409 92 A HA 0.598 4.918 4.320 -0.000 0.000 0.267 92 A C -0.342 177.220 177.584 -0.038 0.000 1.127 92 A CA -0.392 51.621 52.037 -0.039 0.000 0.795 92 A CB -0.093 18.884 19.000 -0.040 0.000 1.061 92 A HN 0.674 nan 8.150 nan 0.000 0.502 93 L N 4.872 126.040 121.223 -0.093 0.000 2.277 93 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 93 L C -0.734 176.114 176.870 -0.036 0.000 1.028 93 L CA -0.030 54.787 54.840 -0.038 0.000 0.835 93 L CB 0.335 42.362 42.059 -0.054 0.000 1.215 93 L HN 0.577 nan 8.230 nan 0.000 0.425 94 I N 3.471 124.041 120.570 -0.000 0.000 2.354 94 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 94 I C -0.015 175.998 176.117 -0.174 0.000 0.989 94 I CA -0.388 60.838 61.300 -0.124 0.000 1.188 94 I CB 1.632 39.429 38.000 -0.338 0.000 1.342 94 I HN 0.488 nan 8.210 nan 0.000 0.457 95 S N 5.788 121.420 115.700 -0.114 0.000 2.449 95 S HA 0.570 5.040 4.470 -0.000 0.000 0.310 95 S C -0.620 173.768 174.600 -0.353 0.000 1.096 95 S CA -0.466 57.637 58.200 -0.161 0.000 1.095 95 S CB 0.655 63.750 63.200 -0.175 0.000 1.007 95 S HN 0.247 nan 8.310 nan 0.000 0.474 96 F N 2.548 122.489 119.950 -0.015 0.000 2.405 96 F HA 0.352 4.878 4.527 -0.001 0.000 0.355 96 F C 1.168 176.902 175.800 -0.111 0.000 1.121 96 F CA -0.682 57.290 58.000 -0.048 0.000 1.112 96 F CB 1.010 39.989 39.000 -0.036 0.000 1.126 96 F HN 0.480 nan 8.300 nan 0.000 0.481 97 S N 0.360 116.045 115.700 -0.024 0.000 2.584 97 S HA 0.207 4.676 4.470 -0.000 0.000 0.273 97 S C 0.661 175.209 174.600 -0.087 0.000 1.311 97 S CA -0.393 57.712 58.200 -0.157 0.000 1.034 97 S CB 1.644 64.639 63.200 -0.342 0.000 0.939 97 S HN 0.729 nan 8.310 nan 0.000 0.513 98 T N 0.694 115.182 114.554 -0.110 0.000 3.022 98 T HA 0.232 4.581 4.350 -0.000 0.000 0.250 98 T C 0.095 174.749 174.700 -0.077 0.000 1.060 98 T CA 0.529 62.586 62.100 -0.072 0.000 1.013 98 T CB -0.784 68.047 68.868 -0.061 0.000 0.982 98 T HN 0.914 nan 8.240 nan 0.000 0.508 99 N N -0.517 118.116 118.700 -0.112 0.000 3.449 99 N HA 0.248 4.988 4.740 -0.000 0.000 0.312 99 N C -0.318 175.143 175.510 -0.083 0.000 1.557 99 N CA -0.180 52.822 53.050 -0.080 0.000 0.864 99 N CB 0.533 38.982 38.487 -0.063 0.000 1.799 99 N HN -0.075 nan 8.380 nan 0.000 0.554 100 S N -2.252 113.444 115.700 -0.007 0.000 2.537 100 S HA 0.171 4.641 4.470 -0.000 0.000 0.246 100 S C -0.480 174.181 174.600 0.100 0.000 1.036 100 S CA -0.544 57.721 58.200 0.110 0.000 1.041 100 S CB -0.838 62.423 63.200 0.102 0.000 0.799 100 S HN 0.561 nan 8.310 nan 0.000 0.456 101 D N 1.734 122.133 120.400 -0.002 0.000 2.346 101 D HA 0.139 4.778 4.640 -0.000 0.000 0.260 101 D C 1.293 177.605 176.300 0.019 0.000 1.252 101 D CA -0.121 53.873 54.000 -0.010 0.000 0.895 101 D CB 1.213 41.977 40.800 -0.060 0.000 1.097 101 D HN 0.038 nan 8.370 nan 0.000 0.489 102 V N 5.231 125.166 119.914 0.034 0.000 2.392 102 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 102 V C 2.335 178.378 176.094 -0.085 0.000 1.059 102 V CA 1.684 63.957 62.300 -0.044 0.000 1.051 102 V CB -0.399 31.423 31.823 -0.003 0.000 0.658 102 V HN 0.600 nan 8.190 nan 0.000 0.455 103 K N -0.000 120.375 120.400 -0.041 0.000 2.097 103 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 103 K C 2.206 178.759 176.600 -0.078 0.000 1.049 103 K CA 1.324 57.588 56.287 -0.039 0.000 0.933 103 K CB -0.207 32.278 32.500 -0.025 0.000 0.717 103 K HN 0.437 nan 8.250 nan 0.000 0.442 104 K N -0.312 120.015 120.400 -0.121 0.000 2.155 104 K HA -0.105 4.214 4.320 -0.000 0.000 0.203 104 K C 1.901 178.348 176.600 -0.254 0.000 1.052 104 K CA 1.092 57.265 56.287 -0.189 0.000 0.948 104 K CB -0.057 32.304 32.500 -0.232 0.000 0.728 104 K HN 0.117 nan 8.250 nan 0.000 0.448 105 Y N 1.772 121.881 120.300 -0.318 0.000 2.200 105 Y HA -0.179 4.370 4.550 -0.001 0.000 0.290 105 Y C 2.375 178.101 175.900 -0.290 0.000 1.137 105 Y CA 1.365 59.205 58.100 -0.434 0.000 1.163 105 Y CB -0.103 37.735 38.460 -1.037 0.000 0.988 105 Y HN 0.091 nan 8.280 nan 0.000 0.518 106 Q N -0.322 119.442 119.800 -0.061 0.000 2.124 106 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 106 Q C 1.848 177.842 176.000 -0.009 0.000 0.977 106 Q CA 1.310 57.144 55.803 0.052 0.000 0.850 106 Q CB -0.164 28.629 28.738 0.091 0.000 0.901 106 Q HN 0.478 nan 8.270 nan 0.000 0.429 107 N N 0.417 119.077 118.700 -0.066 0.000 2.188 107 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 107 N C 1.640 177.054 175.510 -0.160 0.000 1.018 107 N CA 1.201 54.195 53.050 -0.093 0.000 0.858 107 N CB -0.204 38.224 38.487 -0.099 0.000 0.989 107 N HN 0.208 nan 8.380 nan 0.000 0.426 108 A N 1.338 124.024 122.820 -0.223 0.000 1.933 108 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 108 A C 2.307 179.584 177.584 -0.511 0.000 1.175 108 A CA 0.860 52.646 52.037 -0.418 0.000 0.628 108 A CB -0.594 18.156 19.000 -0.416 0.000 0.814 108 A HN 0.196 nan 8.150 nan 0.000 0.444 109 I N -0.468 120.001 120.570 -0.170 0.000 2.252 109 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 109 I C 2.249 178.380 176.117 0.024 0.000 1.102 109 I CA 1.183 62.509 61.300 0.043 0.000 1.385 109 I CB -0.284 37.823 38.000 0.178 0.000 1.064 109 I HN 0.301 nan 8.210 nan 0.000 0.414 110 I N 0.872 121.423 120.570 -0.032 0.000 2.226 110 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 110 I C 2.158 178.264 176.117 -0.018 0.000 1.100 110 I CA 1.213 62.502 61.300 -0.018 0.000 1.374 110 I CB -0.514 37.469 38.000 -0.028 0.000 1.057 110 I HN 0.320 nan 8.210 nan 0.000 0.413 111 N N 0.654 119.300 118.700 -0.090 0.000 2.166 111 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 111 N C 1.795 177.328 175.510 0.039 0.000 1.019 111 N CA 1.398 54.401 53.050 -0.077 0.000 0.856 111 N CB -0.341 38.041 38.487 -0.175 0.000 0.993 111 N HN 0.209 nan 8.380 nan 0.000 0.426 112 F N 2.029 121.980 119.950 0.002 0.000 2.134 112 F HA -0.043 4.483 4.527 -0.000 0.000 0.299 112 F C 2.348 178.150 175.800 0.003 0.000 1.097 112 F CA 0.629 58.632 58.000 0.005 0.000 1.264 112 F CB -0.727 38.280 39.000 0.012 0.000 1.001 112 F HN 0.097 nan 8.300 nan 0.000 0.479 113 E N -0.230 120.089 120.200 0.199 0.000 2.106 113 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 113 E C 1.794 178.437 176.600 0.071 0.000 0.984 113 E CA 0.918 57.379 56.400 0.101 0.000 0.806 113 E CB -0.261 29.472 29.700 0.055 0.000 0.750 113 E HN 0.364 nan 8.360 nan 0.000 0.458 114 N N 0.960 119.698 118.700 0.064 0.000 2.381 114 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 114 N C 0.769 176.311 175.510 0.054 0.000 1.025 114 N CA 0.786 53.862 53.050 0.044 0.000 0.888 114 N CB -0.180 38.324 38.487 0.028 0.000 0.965 114 N HN 0.230 nan 8.380 nan 0.000 0.438 115 N N 0.682 119.432 118.700 0.083 0.000 2.270 115 N HA -0.002 4.738 4.740 -0.000 0.000 0.198 115 N C -0.390 175.160 175.510 0.066 0.000 1.117 115 N CA -0.187 52.913 53.050 0.082 0.000 0.845 115 N CB 0.101 38.662 38.487 0.124 0.000 0.980 115 N HN 0.041 nan 8.380 nan 0.000 0.486 116 N N 0.571 119.307 118.700 0.060 0.000 2.740 116 N HA -0.168 4.571 4.740 -0.000 0.000 0.248 116 N C -0.473 175.059 175.510 0.036 0.000 1.062 116 N CA 0.429 53.505 53.050 0.043 0.000 0.704 116 N CB -1.388 37.119 38.487 0.032 0.000 0.968 116 N HN 0.128 nan 8.380 nan 0.000 0.547 117 V N -2.760 117.174 119.914 0.033 0.000 2.963 117 V HA 0.219 4.338 4.120 -0.000 0.000 0.306 117 V C 1.309 177.403 176.094 -0.001 0.000 1.077 117 V CA 0.333 62.628 62.300 -0.010 0.000 1.124 117 V CB 1.038 32.795 31.823 -0.109 0.000 0.987 117 V HN 0.125 nan 8.190 nan 0.000 0.487 118 D N 1.987 122.393 120.400 0.010 0.000 2.333 118 D HA 0.309 4.948 4.640 -0.000 0.000 0.208 118 D C 0.735 177.015 176.300 -0.034 0.000 0.984 118 D CA 1.571 55.585 54.000 0.024 0.000 0.873 118 D CB 0.574 41.448 40.800 0.123 0.000 0.935 118 D HN 1.028 nan 8.370 nan 0.000 0.521 119 G N -0.434 108.315 108.800 -0.085 0.000 2.601 119 G HA2 0.588 4.547 3.960 -0.000 0.000 0.291 119 G HA3 0.588 4.547 3.960 -0.000 0.000 0.291 119 G C -1.639 173.182 174.900 -0.133 0.000 1.456 119 G CA -0.707 44.332 45.100 -0.101 0.000 0.804 119 G HN -0.000 nan 8.290 nan 0.000 0.499 120 I N 0.325 120.849 120.570 -0.078 0.000 2.582 120 I HA 0.499 4.668 4.170 -0.000 0.000 0.292 120 I C -0.792 175.331 176.117 0.010 0.000 1.066 120 I CA -0.772 60.491 61.300 -0.062 0.000 1.053 120 I CB 2.531 40.577 38.000 0.077 0.000 1.241 120 I HN 0.240 nan 8.210 nan 0.000 0.421 121 I N 4.318 124.905 120.570 0.028 0.000 2.418 121 I HA 0.430 4.599 4.170 -0.000 0.000 0.287 121 I C -0.299 175.960 176.117 0.237 0.000 1.008 121 I CA -0.260 61.113 61.300 0.122 0.000 1.104 121 I CB 2.198 40.253 38.000 0.093 0.000 1.264 121 I HN 0.498 nan 8.210 nan 0.000 0.438 122 T N 3.570 118.252 114.554 0.212 0.000 2.906 122 T HA 0.497 4.846 4.350 -0.000 0.000 0.295 122 T C -0.183 174.327 174.700 -0.317 0.000 1.075 122 T CA -0.506 61.697 62.100 0.171 0.000 1.005 122 T CB 1.473 70.516 68.868 0.291 0.000 1.136 122 T HN 0.636 nan 8.240 nan 0.000 0.498 123 S N 2.026 117.494 115.700 -0.386 0.000 2.593 123 S HA 0.646 5.115 4.470 -0.000 0.000 0.269 123 S C 0.600 174.957 174.600 -0.405 0.000 1.334 123 S CA -0.609 57.137 58.200 -0.757 0.000 1.015 123 S CB 0.432 63.557 63.200 -0.125 0.000 0.912 123 S HN 1.092 nan 8.310 nan 0.000 0.541 124 A N 1.409 124.003 122.820 -0.376 0.000 2.407 124 A HA 0.612 4.932 4.320 -0.000 0.000 0.248 124 A C -0.159 177.238 177.584 -0.312 0.000 1.082 124 A CA -0.546 51.267 52.037 -0.374 0.000 0.785 124 A CB -0.660 18.188 19.000 -0.254 0.000 1.020 124 A HN 1.304 nan 8.150 nan 0.000 0.489 125 F N -1.618 118.058 119.950 -0.457 0.000 2.678 125 F HA 0.563 5.090 4.527 -0.000 0.000 0.308 125 F C -0.249 175.352 175.800 -0.331 0.000 1.118 125 F CA -0.896 56.840 58.000 -0.440 0.000 0.959 125 F CB 0.571 39.124 39.000 -0.745 0.000 1.305 125 F HN 0.348 nan 8.300 nan 0.000 0.443 126 T N 4.456 118.995 114.554 -0.025 0.000 2.829 126 T HA 0.240 4.589 4.350 -0.000 0.000 0.293 126 T C 0.423 175.084 174.700 -0.065 0.000 0.970 126 T CA -0.098 61.952 62.100 -0.082 0.000 1.168 126 T CB -0.048 68.811 68.868 -0.016 0.000 0.911 126 T HN 0.386 nan 8.240 nan 0.000 0.535 127 I N 7.360 127.785 120.570 -0.242 0.000 2.505 127 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 127 I C -1.239 174.846 176.117 -0.054 0.000 1.104 127 I CA -2.839 58.292 61.300 -0.281 0.000 1.387 127 I CB -0.491 37.295 38.000 -0.358 0.000 1.404 127 I HN 0.428 nan 8.210 nan 0.000 0.528 128 P HA 0.299 nan 4.420 nan 0.000 0.276 128 P C -2.278 175.103 177.300 0.135 0.000 1.244 128 P CA -1.497 61.667 63.100 0.108 0.000 0.801 128 P CB 0.359 32.150 31.700 0.152 0.000 1.006 129 P HA -0.143 nan 4.420 nan 0.000 0.218 129 P C 0.979 178.351 177.300 0.121 0.000 1.148 129 P CA 1.446 64.601 63.100 0.093 0.000 0.822 129 P CB -0.177 31.559 31.700 0.060 0.000 0.784 130 N N -1.200 117.584 118.700 0.140 0.000 2.314 130 N HA -0.051 4.689 4.740 -0.000 0.000 0.200 130 N C -0.145 175.487 175.510 0.204 0.000 1.135 130 N CA -0.428 52.701 53.050 0.132 0.000 0.835 130 N CB -1.053 37.489 38.487 0.092 0.000 0.989 130 N HN 0.010 nan 8.380 nan 0.000 0.478 131 F N 2.356 122.367 119.950 0.101 0.000 2.578 131 F HA 0.197 4.724 4.527 -0.001 0.000 0.381 131 F C -0.022 175.883 175.800 0.175 0.000 1.069 131 F CA 0.204 58.282 58.000 0.131 0.000 1.231 131 F CB 0.116 39.188 39.000 0.121 0.000 1.086 131 F HN 0.270 nan 8.300 nan 0.000 0.564 132 H N 5.482 124.227 119.070 -0.542 0.000 3.026 132 H HA 0.629 5.184 4.556 -0.000 0.000 0.352 132 H C -2.151 172.876 175.328 -0.500 0.000 1.090 132 H CA -0.904 54.906 56.048 -0.396 0.000 1.268 132 H CB 1.379 31.041 29.762 -0.166 0.000 1.816 132 H HN 0.695 nan 8.280 nan 0.000 0.518 133 L N 3.924 124.591 121.223 -0.927 0.000 2.505 133 L HA 0.475 4.814 4.340 -0.000 0.000 0.259 133 L C -1.363 175.191 176.870 -0.527 0.000 0.952 133 L CA -0.365 54.106 54.840 -0.616 0.000 0.840 133 L CB 2.304 44.099 42.059 -0.440 0.000 1.358 133 L HN 0.780 nan 8.230 nan 0.000 0.409 134 N N 2.440 120.945 118.700 -0.324 0.000 2.401 134 N HA 0.293 5.033 4.740 -0.000 0.000 0.264 134 N C -1.010 174.444 175.510 -0.093 0.000 1.238 134 N CA -0.020 52.919 53.050 -0.186 0.000 0.889 134 N CB 0.890 39.309 38.487 -0.114 0.000 1.196 134 N HN 0.653 nan 8.380 nan 0.000 0.511 135 T N 0.935 115.439 114.554 -0.084 0.000 2.916 135 T HA 0.369 4.718 4.350 -0.000 0.000 0.298 135 T C -2.745 171.940 174.700 -0.025 0.000 1.031 135 T CA -1.138 60.941 62.100 -0.036 0.000 0.993 135 T CB 2.792 71.653 68.868 -0.010 0.000 1.045 135 T HN -0.141 nan 8.240 nan 0.000 0.454 136 P HA 0.301 nan 4.420 nan 0.000 0.264 136 P C -1.162 176.139 177.300 0.001 0.000 1.183 136 P CA -0.345 62.747 63.100 -0.013 0.000 0.763 136 P CB 0.389 32.075 31.700 -0.023 0.000 0.807 137 L N 4.450 125.685 121.223 0.021 0.000 2.422 137 L HA 0.668 5.008 4.340 -0.000 0.000 0.264 137 L C -1.487 175.403 176.870 0.032 0.000 0.984 137 L CA -0.654 54.215 54.840 0.049 0.000 0.819 137 L CB 2.347 44.472 42.059 0.111 0.000 1.330 137 L HN 0.077 nan 8.230 nan 0.000 0.410 138 V N 5.199 125.133 119.914 0.034 0.000 2.709 138 V HA 0.536 4.655 4.120 -0.000 0.000 0.308 138 V C -0.370 175.741 176.094 0.030 0.000 1.062 138 V CA -0.440 61.876 62.300 0.025 0.000 0.901 138 V CB 1.997 33.839 31.823 0.031 0.000 1.003 138 V HN 0.802 nan 8.190 nan 0.000 0.425 139 M N 5.172 124.756 119.600 -0.026 0.000 2.294 139 M HA 0.554 5.034 4.480 -0.000 0.000 0.335 139 M C -1.050 175.229 176.300 -0.036 0.000 1.079 139 M CA -0.617 54.616 55.300 -0.112 0.000 0.982 139 M CB 1.696 34.147 32.600 -0.248 0.000 1.651 139 M HN 0.805 nan 8.290 nan 0.000 0.437 140 Y N -0.456 119.848 120.300 0.007 0.000 2.631 140 Y HA 0.559 5.109 4.550 -0.000 0.000 0.328 140 Y C 0.194 176.146 175.900 0.086 0.000 1.118 140 Y CA -1.530 56.590 58.100 0.033 0.000 1.206 140 Y CB 0.513 38.986 38.460 0.021 0.000 1.337 140 Y HN 0.817 nan 8.280 nan 0.000 0.515 141 D N -0.160 120.447 120.400 0.346 0.000 2.723 141 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 141 D C -0.914 175.441 176.300 0.092 0.000 1.138 141 D CA 1.280 55.476 54.000 0.326 0.000 0.676 141 D CB -1.015 40.064 40.800 0.465 0.000 1.069 141 D HN 0.837 nan 8.370 nan 0.000 0.430 142 S N -1.073 114.656 115.700 0.048 0.000 2.578 142 S HA 0.860 5.330 4.470 -0.000 0.000 0.301 142 S C 0.173 174.766 174.600 -0.012 0.000 1.091 142 S CA -0.048 58.134 58.200 -0.031 0.000 1.032 142 S CB 1.535 64.689 63.200 -0.078 0.000 1.064 142 S HN 0.591 nan 8.310 nan 0.000 0.508 143 A N 2.589 125.386 122.820 -0.040 0.000 2.272 143 A HA 0.430 4.750 4.320 -0.000 0.000 0.275 143 A C 0.299 177.863 177.584 -0.033 0.000 1.096 143 A CA -0.492 51.527 52.037 -0.031 0.000 0.822 143 A CB -0.170 18.804 19.000 -0.043 0.000 1.088 143 A HN 0.842 nan 8.150 nan 0.000 0.495 144 N N 0.550 119.235 118.700 -0.024 0.000 2.971 144 N HA 0.178 4.918 4.740 -0.000 0.000 0.294 144 N C -0.894 174.596 175.510 -0.033 0.000 1.210 144 N CA 0.183 53.220 53.050 -0.023 0.000 1.157 144 N CB -0.859 37.620 38.487 -0.014 0.000 1.450 144 N HN 0.464 nan 8.380 nan 0.000 0.527 145 I N 1.323 121.865 120.570 -0.047 0.000 2.342 145 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 145 I C 0.747 176.835 176.117 -0.047 0.000 1.010 145 I CA -0.668 60.599 61.300 -0.054 0.000 1.308 145 I CB 0.893 38.844 38.000 -0.081 0.000 1.400 145 I HN 0.279 nan 8.210 nan 0.000 0.488 146 N N 5.330 124.008 118.700 -0.037 0.000 3.091 146 N HA 0.010 4.749 4.740 -0.000 0.000 0.301 146 N C -0.393 175.101 175.510 -0.028 0.000 1.325 146 N CA -0.299 52.734 53.050 -0.028 0.000 1.143 146 N CB -0.168 38.307 38.487 -0.020 0.000 1.450 146 N HN 0.574 nan 8.380 nan 0.000 0.542 147 D N -1.542 118.835 120.400 -0.037 0.000 2.589 147 D HA 0.103 4.742 4.640 -0.000 0.000 0.268 147 D C 0.318 176.605 176.300 -0.021 0.000 1.182 147 D CA -0.422 53.559 54.000 -0.031 0.000 1.087 147 D CB -0.122 40.649 40.800 -0.048 0.000 1.186 147 D HN 0.166 nan 8.370 nan 0.000 0.620 148 D N -1.020 119.375 120.400 -0.009 0.000 2.336 148 D HA 0.137 4.776 4.640 -0.000 0.000 0.228 148 D C 0.147 176.450 176.300 0.005 0.000 1.120 148 D CA -0.259 53.744 54.000 0.005 0.000 0.839 148 D CB -0.551 40.264 40.800 0.025 0.000 0.932 148 D HN 0.351 nan 8.370 nan 0.000 0.509 149 I N 0.700 121.258 120.570 -0.021 0.000 2.378 149 I HA 0.178 4.347 4.170 -0.000 0.000 0.291 149 I C -0.080 176.014 176.117 -0.039 0.000 0.992 149 I CA -1.403 59.879 61.300 -0.029 0.000 1.154 149 I CB 2.455 40.405 38.000 -0.083 0.000 1.315 149 I HN -0.284 nan 8.210 nan 0.000 0.448 150 V N 7.335 127.237 119.914 -0.020 0.000 2.485 150 V HA 0.123 4.243 4.120 -0.000 0.000 0.287 150 V C 0.350 176.429 176.094 -0.025 0.000 1.022 150 V CA 0.178 62.468 62.300 -0.015 0.000 1.067 150 V CB -0.081 31.741 31.823 -0.001 0.000 0.967 150 V HN 0.678 nan 8.190 nan 0.000 0.479 151 R N 5.141 125.627 120.500 -0.024 0.000 2.670 151 R HA 0.615 4.954 4.340 -0.000 0.000 0.289 151 R C -1.115 175.192 176.300 0.011 0.000 0.965 151 R CA -0.844 55.242 56.100 -0.024 0.000 0.899 151 R CB 1.985 32.254 30.300 -0.052 0.000 1.173 151 R HN 0.459 nan 8.270 nan 0.000 0.456 152 I N 3.631 124.227 120.570 0.043 0.000 2.307 152 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 152 I C -0.284 175.880 176.117 0.078 0.000 1.021 152 I CA -0.639 60.701 61.300 0.067 0.000 1.224 152 I CB 1.197 39.256 38.000 0.099 0.000 1.376 152 I HN 0.306 nan 8.210 nan 0.000 0.470 153 V N 5.329 125.277 119.914 0.058 0.000 2.347 153 V HA 0.280 4.399 4.120 -0.000 0.000 0.280 153 V C 0.665 176.804 176.094 0.076 0.000 1.021 153 V CA -0.554 61.782 62.300 0.060 0.000 0.847 153 V CB 1.571 33.412 31.823 0.029 0.000 0.990 153 V HN 0.832 nan 8.190 nan 0.000 0.444 154 S N 3.790 119.555 115.700 0.109 0.000 2.576 154 S HA 0.122 4.592 4.470 -0.000 0.000 0.276 154 S C 0.614 175.266 174.600 0.087 0.000 1.339 154 S CA -0.479 57.793 58.200 0.120 0.000 1.039 154 S CB 0.357 63.667 63.200 0.184 0.000 0.902 154 S HN 0.786 nan 8.310 nan 0.000 0.516 155 N N 3.301 122.047 118.700 0.077 0.000 2.819 155 N HA 0.097 4.836 4.740 -0.000 0.000 0.284 155 N C 0.564 176.118 175.510 0.073 0.000 1.196 155 N CA 0.094 53.178 53.050 0.057 0.000 1.114 155 N CB -0.904 37.608 38.487 0.041 0.000 1.437 155 N HN 0.638 nan 8.380 nan 0.000 0.518 156 N N -0.220 118.519 118.700 0.065 0.000 2.223 156 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 156 N C 1.257 176.788 175.510 0.035 0.000 1.016 156 N CA 1.435 54.520 53.050 0.058 0.000 0.863 156 N CB 0.150 38.640 38.487 0.004 0.000 0.983 156 N HN 0.324 nan 8.380 nan 0.000 0.429 157 T N 0.701 115.266 114.554 0.017 0.000 2.708 157 T HA -0.158 4.191 4.350 -0.000 0.000 0.266 157 T C 1.745 176.453 174.700 0.014 0.000 1.037 157 T CA 1.084 63.185 62.100 0.001 0.000 1.146 157 T CB -0.142 68.724 68.868 -0.005 0.000 0.865 157 T HN 0.260 nan 8.240 nan 0.000 0.435 158 K N 0.597 121.012 120.400 0.025 0.000 2.097 158 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 158 K C 2.508 179.132 176.600 0.040 0.000 1.049 158 K CA 1.358 57.658 56.287 0.023 0.000 0.933 158 K CB -0.551 31.960 32.500 0.019 0.000 0.717 158 K HN 0.342 nan 8.250 nan 0.000 0.442 159 G N 0.084 108.936 108.800 0.087 0.000 2.440 159 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 159 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 159 G C 1.500 176.503 174.900 0.172 0.000 1.154 159 G CA 0.926 46.125 45.100 0.166 0.000 0.767 159 G HN 0.486 nan 8.290 nan 0.000 0.552 160 G N 0.420 109.279 108.800 0.098 0.000 2.404 160 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 160 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 160 G C 1.680 176.582 174.900 0.003 0.000 1.174 160 G CA 1.269 46.386 45.100 0.028 0.000 0.780 160 G HN 0.531 nan 8.290 nan 0.000 0.537 161 K N 0.258 120.657 120.400 -0.002 0.000 2.032 161 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 161 K C 2.258 178.855 176.600 -0.005 0.000 1.048 161 K CA 1.468 57.749 56.287 -0.011 0.000 0.927 161 K CB -0.079 32.415 32.500 -0.009 0.000 0.712 161 K HN 0.123 nan 8.250 nan 0.000 0.441 162 E N 0.456 120.657 120.200 0.002 0.000 2.268 162 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 162 E C 2.017 178.613 176.600 -0.007 0.000 0.995 162 E CA 0.665 57.061 56.400 -0.007 0.000 0.836 162 E CB 0.047 29.736 29.700 -0.018 0.000 0.763 162 E HN 0.273 nan 8.360 nan 0.000 0.491 163 S N 0.888 116.593 115.700 0.009 0.000 2.383 163 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 163 S C 1.909 176.509 174.600 0.000 0.000 1.026 163 S CA 0.524 58.732 58.200 0.012 0.000 0.981 163 S CB 0.031 63.260 63.200 0.048 0.000 0.818 163 S HN 0.190 nan 8.310 nan 0.000 0.472 164 I N 1.680 122.245 120.570 -0.007 0.000 2.439 164 I HA -0.057 4.113 4.170 -0.000 0.000 0.251 164 I C 1.942 178.060 176.117 0.002 0.000 1.139 164 I CA 1.271 62.567 61.300 -0.007 0.000 1.438 164 I CB -0.833 37.155 38.000 -0.019 0.000 1.085 164 I HN 0.279 nan 8.210 nan 0.000 0.427 165 K N 0.482 120.881 120.400 -0.002 0.000 2.362 165 K HA -0.034 4.285 4.320 -0.000 0.000 0.200 165 K C 1.990 178.590 176.600 -0.000 0.000 1.046 165 K CA 0.631 56.918 56.287 -0.000 0.000 0.952 165 K CB 0.010 32.507 32.500 -0.004 0.000 0.753 165 K HN 0.284 nan 8.250 nan 0.000 0.466 166 L N 0.988 122.210 121.223 -0.002 0.000 2.395 166 L HA -0.011 4.329 4.340 -0.000 0.000 0.218 166 L C 0.683 177.557 176.870 0.007 0.000 1.130 166 L CA 0.188 55.026 54.840 -0.003 0.000 0.826 166 L CB -0.119 41.935 42.059 -0.009 0.000 0.941 166 L HN 0.115 nan 8.230 nan 0.000 0.451 167 L N -0.465 120.767 121.223 0.015 0.000 2.439 167 L HA 0.087 4.426 4.340 -0.000 0.000 0.269 167 L C 0.818 177.702 176.870 0.024 0.000 1.179 167 L CA -0.209 54.647 54.840 0.026 0.000 0.828 167 L CB 0.702 42.783 42.059 0.036 0.000 1.106 167 L HN -0.010 nan 8.230 nan 0.000 0.467 168 S N 0.961 116.678 115.700 0.027 0.000 2.584 168 S HA 0.037 4.507 4.470 -0.000 0.000 0.270 168 S C 0.940 175.555 174.600 0.026 0.000 1.346 168 S CA -0.590 57.624 58.200 0.023 0.000 1.018 168 S CB 1.096 64.310 63.200 0.023 0.000 0.899 168 S HN 0.450 nan 8.310 nan 0.000 0.542 169 K N 1.736 122.148 120.400 0.021 0.000 2.360 169 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 169 K C 1.894 178.509 176.600 0.025 0.000 1.046 169 K CA 1.064 57.364 56.287 0.021 0.000 0.945 169 K CB -0.105 32.404 32.500 0.016 0.000 0.750 169 K HN 0.654 nan 8.250 nan 0.000 0.464 170 K N 0.003 120.419 120.400 0.026 0.000 2.296 170 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 170 K C 0.338 176.962 176.600 0.039 0.000 1.048 170 K CA 0.319 56.624 56.287 0.029 0.000 0.966 170 K CB 0.026 32.542 32.500 0.027 0.000 0.754 170 K HN -0.114 nan 8.250 nan 0.000 0.466 171 I N 3.510 124.108 120.570 0.047 0.000 2.742 171 I HA -0.062 4.108 4.170 -0.000 0.000 0.287 171 I C 0.815 176.970 176.117 0.063 0.000 1.186 171 I CA 0.822 62.160 61.300 0.064 0.000 1.417 171 I CB 0.449 38.492 38.000 0.071 0.000 1.377 171 I HN 0.349 nan 8.210 nan 0.000 0.556 172 E N 4.519 124.760 120.200 0.067 0.000 2.399 172 E HA 0.135 4.485 4.350 -0.000 0.000 0.205 172 E C 0.408 177.056 176.600 0.079 0.000 0.906 172 E CA 0.083 56.518 56.400 0.058 0.000 0.998 172 E CB 0.867 30.587 29.700 0.034 0.000 1.002 172 E HN 0.427 nan 8.360 nan 0.000 0.501 173 K N 1.493 121.962 120.400 0.114 0.000 2.565 173 K HA 0.378 4.698 4.320 -0.000 0.000 0.249 173 K C -1.912 174.880 176.600 0.321 0.000 0.958 173 K CA -0.423 55.975 56.287 0.184 0.000 0.806 173 K CB 2.719 35.269 32.500 0.083 0.000 1.194 173 K HN -0.098 nan 8.250 nan 0.000 0.434 174 V N 5.634 125.742 119.914 0.323 0.000 2.604 174 V HA 0.511 4.631 4.120 -0.000 0.000 0.305 174 V C -1.316 174.778 176.094 0.000 0.000 1.043 174 V CA -1.020 61.393 62.300 0.188 0.000 0.888 174 V CB 1.681 33.564 31.823 0.099 0.000 0.995 174 V HN 0.730 nan 8.190 nan 0.000 0.429 175 L N 7.700 128.636 121.223 -0.478 0.000 2.265 175 L HA 0.607 4.947 4.340 -0.000 0.000 0.288 175 L C -0.529 176.127 176.870 -0.356 0.000 1.058 175 L CA 0.365 54.702 54.840 -0.839 0.000 0.809 175 L CB 0.937 42.177 42.059 -1.364 0.000 1.179 175 L HN 0.610 nan 8.230 nan 0.000 0.429 176 I N 5.567 126.016 120.570 -0.200 0.000 2.371 176 I HA 0.291 4.461 4.170 -0.000 0.000 0.282 176 I C -0.254 175.806 176.117 -0.095 0.000 1.031 176 I CA -0.401 60.829 61.300 -0.117 0.000 1.180 176 I CB 0.913 38.876 38.000 -0.062 0.000 1.336 176 I HN 0.598 nan 8.210 nan 0.000 0.467 177 Q N 5.813 125.512 119.800 -0.168 0.000 2.267 177 Q HA 0.390 4.730 4.340 -0.000 0.000 0.255 177 Q C -0.847 175.006 176.000 -0.245 0.000 0.923 177 Q CA -0.407 55.263 55.803 -0.222 0.000 0.925 177 Q CB 1.395 30.003 28.738 -0.217 0.000 1.195 177 Q HN 0.637 nan 8.270 nan 0.000 0.417 178 H N -1.232 117.683 119.070 -0.258 0.000 2.980 178 H HA 0.445 5.000 4.556 -0.001 0.000 0.367 178 H C -1.294 173.918 175.328 -0.193 0.000 1.206 178 H CA -0.997 54.863 56.048 -0.313 0.000 1.126 178 H CB 0.606 30.250 29.762 -0.197 0.000 1.838 178 H HN 0.435 nan 8.280 nan 0.000 0.552 179 W N 0.762 122.057 121.300 -0.008 0.000 2.086 179 W HA 0.277 4.937 4.660 -0.001 0.000 0.355 179 W C -2.161 174.430 176.519 0.119 0.000 1.313 179 W CA -2.085 55.247 57.345 -0.022 0.000 1.358 179 W CB -0.303 29.119 29.460 -0.063 0.000 1.166 179 W HN 0.502 nan 8.180 nan 0.000 0.630 180 P HA -0.071 nan 4.420 nan 0.000 0.261 180 P C 0.923 178.332 177.300 0.183 0.000 1.173 180 P CA 0.768 63.998 63.100 0.215 0.000 0.760 180 P CB 0.323 32.098 31.700 0.125 0.000 0.783 181 L N 2.226 123.536 121.223 0.146 0.000 2.633 181 L HA -0.126 4.214 4.340 -0.000 0.000 0.235 181 L C 1.961 178.847 176.870 0.025 0.000 1.163 181 L CA 1.096 55.958 54.840 0.038 0.000 0.859 181 L CB -0.783 41.261 42.059 -0.024 0.000 0.973 181 L HN 0.432 nan 8.230 nan 0.000 0.451 182 S N -0.505 115.221 115.700 0.044 0.000 2.481 182 S HA -0.011 4.458 4.470 -0.000 0.000 0.231 182 S C 0.876 175.484 174.600 0.013 0.000 0.996 182 S CA 0.172 58.386 58.200 0.024 0.000 0.942 182 S CB -0.422 62.795 63.200 0.029 0.000 0.768 182 S HN 0.321 nan 8.310 nan 0.000 0.520 183 L N 2.401 123.638 121.223 0.024 0.000 2.283 183 L HA 0.292 4.631 4.340 -0.000 0.000 0.287 183 L C -1.666 175.201 176.870 -0.004 0.000 1.073 183 L CA -2.024 52.822 54.840 0.010 0.000 0.822 183 L CB 0.884 42.959 42.059 0.028 0.000 1.186 183 L HN 0.008 nan 8.230 nan 0.000 0.436 184 P HA -0.220 nan 4.420 nan 0.000 0.216 184 P C 1.623 178.903 177.300 -0.034 0.000 1.154 184 P CA 1.614 64.694 63.100 -0.033 0.000 0.865 184 P CB 0.083 31.755 31.700 -0.046 0.000 0.789 185 T N -3.418 111.119 114.554 -0.027 0.000 2.867 185 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 185 T C 1.730 176.399 174.700 -0.051 0.000 1.057 185 T CA 0.955 63.036 62.100 -0.030 0.000 1.136 185 T CB -0.942 67.915 68.868 -0.017 0.000 0.874 185 T HN -0.105 nan 8.240 nan 0.000 0.466 186 I N 1.614 122.165 120.570 -0.031 0.000 2.353 186 I HA 0.076 4.246 4.170 -0.000 0.000 0.248 186 I C 2.766 178.829 176.117 -0.090 0.000 1.119 186 I CA 0.913 62.185 61.300 -0.046 0.000 1.417 186 I CB -1.139 36.897 38.000 0.060 0.000 1.078 186 I HN 0.314 nan 8.210 nan 0.000 0.421 187 R N 1.391 121.849 120.500 -0.070 0.000 2.081 187 R HA -0.182 4.157 4.340 -0.000 0.000 0.235 187 R C 2.099 178.343 176.300 -0.095 0.000 1.131 187 R CA 1.570 57.614 56.100 -0.093 0.000 0.960 187 R CB -0.012 30.251 30.300 -0.063 0.000 0.856 187 R HN 0.394 nan 8.270 nan 0.000 0.436 188 E N -0.130 120.026 120.200 -0.073 0.000 2.077 188 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 188 E C 2.161 178.714 176.600 -0.078 0.000 0.989 188 E CA 1.097 57.459 56.400 -0.063 0.000 0.800 188 E CB -0.153 29.521 29.700 -0.042 0.000 0.746 188 E HN 0.314 nan 8.360 nan 0.000 0.452 189 R N 0.702 121.141 120.500 -0.101 0.000 2.070 189 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 189 R C 2.263 178.478 176.300 -0.142 0.000 1.137 189 R CA 1.270 57.297 56.100 -0.122 0.000 0.945 189 R CB -0.064 30.111 30.300 -0.208 0.000 0.845 189 R HN 0.104 nan 8.270 nan 0.000 0.430 190 I N 1.421 121.882 120.570 -0.183 0.000 2.252 190 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 190 I C 2.051 178.044 176.117 -0.206 0.000 1.102 190 I CA 1.420 62.583 61.300 -0.229 0.000 1.385 190 I CB -1.271 36.526 38.000 -0.338 0.000 1.064 190 I HN 0.293 nan 8.210 nan 0.000 0.414 191 E N 0.920 121.025 120.200 -0.160 0.000 2.110 191 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 191 E C 2.310 178.843 176.600 -0.112 0.000 0.988 191 E CA 1.336 57.660 56.400 -0.126 0.000 0.804 191 E CB -0.066 29.581 29.700 -0.088 0.000 0.745 191 E HN 0.492 nan 8.360 nan 0.000 0.458 192 A N 0.776 123.537 122.820 -0.099 0.000 1.930 192 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 192 A C 2.103 179.629 177.584 -0.097 0.000 1.175 192 A CA 0.993 52.985 52.037 -0.076 0.000 0.627 192 A CB -0.306 18.664 19.000 -0.050 0.000 0.815 192 A HN 0.135 nan 8.150 nan 0.000 0.443 193 M N -0.103 119.416 119.600 -0.135 0.000 2.086 193 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 193 M C 2.504 178.653 176.300 -0.250 0.000 1.067 193 M CA 2.123 57.322 55.300 -0.169 0.000 1.116 193 M CB -0.635 31.847 32.600 -0.198 0.000 1.348 193 M HN 0.707 nan 8.290 nan 0.000 0.407 194 T N -1.509 112.838 114.554 -0.345 0.000 2.867 194 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 194 T C 1.769 176.369 174.700 -0.167 0.000 1.057 194 T CA 1.110 62.924 62.100 -0.476 0.000 1.136 194 T CB -0.485 68.097 68.868 -0.477 0.000 0.874 194 T HN 0.361 nan 8.240 nan 0.000 0.466 195 A N 1.748 124.506 122.820 -0.105 0.000 1.873 195 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 195 A C 2.320 179.890 177.584 -0.024 0.000 1.186 195 A CA 1.853 53.867 52.037 -0.039 0.000 0.616 195 A CB -0.838 18.140 19.000 -0.037 0.000 0.823 195 A HN 0.545 nan 8.150 nan 0.000 0.442 196 E N 0.167 120.342 120.200 -0.041 0.000 2.107 196 E HA 0.014 4.363 4.350 -0.000 0.000 0.191 196 E C 1.970 178.568 176.600 -0.004 0.000 0.982 196 E CA 1.373 57.760 56.400 -0.021 0.000 0.809 196 E CB -0.428 29.256 29.700 -0.027 0.000 0.756 196 E HN 0.450 nan 8.360 nan 0.000 0.459 197 A N -0.119 122.689 122.820 -0.019 0.000 1.902 197 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 197 A C 2.423 180.069 177.584 0.104 0.000 1.181 197 A CA 1.867 53.931 52.037 0.044 0.000 0.623 197 A CB -0.741 18.278 19.000 0.031 0.000 0.818 197 A HN 0.283 nan 8.150 nan 0.000 0.443 198 S N -0.574 115.192 115.700 0.110 0.000 2.382 198 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 198 S C 1.990 176.628 174.600 0.063 0.000 1.027 198 S CA 1.567 59.835 58.200 0.114 0.000 0.991 198 S CB -0.228 63.038 63.200 0.110 0.000 0.823 198 S HN 0.682 nan 8.310 nan 0.000 0.469 199 K N 1.098 121.522 120.400 0.041 0.000 2.057 199 K HA -0.002 4.317 4.320 -0.000 0.000 0.207 199 K C 1.381 177.998 176.600 0.028 0.000 1.049 199 K CA 1.067 57.370 56.287 0.027 0.000 0.931 199 K CB -0.156 32.354 32.500 0.016 0.000 0.714 199 K HN 0.314 nan 8.250 nan 0.000 0.440 200 L N 0.869 122.112 121.223 0.034 0.000 2.611 200 L HA 0.119 4.458 4.340 -0.000 0.000 0.229 200 L C -0.015 176.879 176.870 0.041 0.000 1.137 200 L CA 0.056 54.916 54.840 0.033 0.000 0.901 200 L CB -0.086 41.992 42.059 0.031 0.000 1.098 200 L HN 0.162 nan 8.230 nan 0.000 0.456 201 K N 1.086 121.515 120.400 0.049 0.000 3.150 201 K HA -0.166 4.154 4.320 -0.000 0.000 0.267 201 K C -0.365 176.271 176.600 0.059 0.000 1.028 201 K CA 0.569 56.885 56.287 0.049 0.000 0.753 201 K CB -1.508 31.011 32.500 0.031 0.000 1.288 201 K HN 0.332 nan 8.250 nan 0.000 0.473 202 I N 1.402 122.026 120.570 0.090 0.000 2.339 202 I HA 0.151 4.320 4.170 -0.000 0.000 0.290 202 I C 0.612 176.825 176.117 0.159 0.000 0.994 202 I CA -0.786 60.580 61.300 0.109 0.000 1.191 202 I CB 1.178 39.245 38.000 0.112 0.000 1.343 202 I HN 0.030 nan 8.210 nan 0.000 0.458 203 D N 6.138 126.600 120.400 0.104 0.000 2.362 203 D HA 0.281 4.921 4.640 -0.000 0.000 0.242 203 D C -0.839 175.560 176.300 0.165 0.000 1.132 203 D CA 0.575 54.602 54.000 0.045 0.000 0.907 203 D CB 1.360 42.151 40.800 -0.015 0.000 1.195 203 D HN 0.407 nan 8.370 nan 0.000 0.429 204 Y N -1.133 119.225 120.300 0.096 0.000 2.625 204 Y HA 0.605 5.154 4.550 -0.000 0.000 0.338 204 Y C -1.890 174.093 175.900 0.139 0.000 1.123 204 Y CA -1.527 56.646 58.100 0.121 0.000 1.046 204 Y CB 1.056 39.547 38.460 0.052 0.000 1.299 204 Y HN 0.169 nan 8.280 nan 0.000 0.464 205 L N 3.002 124.439 121.223 0.357 0.000 2.406 205 L HA 0.621 4.961 4.340 -0.000 0.000 0.272 205 L C -1.818 175.176 176.870 0.206 0.000 0.980 205 L CA -0.858 54.134 54.840 0.253 0.000 0.831 205 L CB 1.683 43.924 42.059 0.303 0.000 1.253 205 L HN 0.802 nan 8.230 nan 0.000 0.406 206 L N 4.561 125.931 121.223 0.246 0.000 2.276 206 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 206 L C -0.064 176.890 176.870 0.140 0.000 1.061 206 L CA -0.187 54.788 54.840 0.226 0.000 0.807 206 L CB 1.280 43.496 42.059 0.262 0.000 1.177 206 L HN 0.674 nan 8.230 nan 0.000 0.429 207 E N 4.071 124.277 120.200 0.009 0.000 2.220 207 E HA 0.160 4.510 4.350 -0.000 0.000 0.256 207 E C -0.846 175.472 176.600 -0.469 0.000 0.881 207 E CA -0.612 55.699 56.400 -0.147 0.000 0.766 207 E CB 1.439 31.057 29.700 -0.137 0.000 1.187 207 E HN 0.573 nan 8.360 nan 0.000 0.419 208 E N 3.042 122.959 120.200 -0.472 0.000 2.384 208 E HA 0.091 4.440 4.350 -0.000 0.000 0.266 208 E C -0.961 175.476 176.600 -0.271 0.000 1.012 208 E CA 0.380 56.437 56.400 -0.572 0.000 0.901 208 E CB 1.189 30.773 29.700 -0.193 0.000 0.967 208 E HN 0.387 nan 8.360 nan 0.000 0.435 209 T N 4.017 118.452 114.554 -0.198 0.000 2.906 209 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 209 T C -2.623 172.162 174.700 0.142 0.000 1.075 209 T CA -1.976 60.106 62.100 -0.030 0.000 1.005 209 T CB 1.448 70.288 68.868 -0.046 0.000 1.136 209 T HN 0.319 nan 8.240 nan 0.000 0.498 210 P HA 0.168 nan 4.420 nan 0.000 0.267 210 P C 0.225 177.786 177.300 0.435 0.000 1.201 210 P CA 0.259 63.503 63.100 0.239 0.000 0.775 210 P CB 0.438 32.245 31.700 0.178 0.000 0.854 211 E N 0.807 121.189 120.200 0.304 0.000 2.318 211 E HA -0.019 4.330 4.350 -0.000 0.000 0.193 211 E C 0.269 177.032 176.600 0.271 0.000 0.998 211 E CA 0.568 57.093 56.400 0.209 0.000 0.859 211 E CB 0.034 29.641 29.700 -0.155 0.000 0.812 211 E HN 0.466 nan 8.360 nan 0.000 0.492 212 N N 0.776 119.609 118.700 0.222 0.000 2.351 212 N HA 0.095 4.835 4.740 -0.000 0.000 0.254 212 N C -0.445 175.152 175.510 0.146 0.000 1.241 212 N CA 0.027 53.182 53.050 0.175 0.000 0.883 212 N CB 0.597 39.138 38.487 0.090 0.000 1.202 212 N HN -0.053 nan 8.380 nan 0.000 0.512 213 N N 1.183 119.982 118.700 0.165 0.000 2.750 213 N HA 0.201 4.941 4.740 -0.000 0.000 0.253 213 N C -2.171 173.240 175.510 -0.165 0.000 1.408 213 N CA -0.885 52.193 53.050 0.047 0.000 0.780 213 N CB 2.349 40.887 38.487 0.085 0.000 1.191 213 N HN -0.096 nan 8.380 nan 0.000 0.511 214 P HA -0.133 nan 4.420 nan 0.000 0.218 214 P C 1.270 178.349 177.300 -0.370 0.000 1.148 214 P CA 0.849 63.376 63.100 -0.954 0.000 0.822 214 P CB 0.198 31.478 31.700 -0.699 0.000 0.784 215 Y N 0.397 120.561 120.300 -0.227 0.000 2.114 215 Y HA -0.171 4.379 4.550 -0.001 0.000 0.284 215 Y C 2.071 177.921 175.900 -0.083 0.000 1.143 215 Y CA 1.475 59.505 58.100 -0.117 0.000 1.135 215 Y CB -0.974 37.444 38.460 -0.070 0.000 0.980 215 Y HN -0.196 nan 8.280 nan 0.000 0.499 216 I N -0.623 119.876 120.570 -0.119 0.000 2.286 216 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 216 I C 2.352 178.366 176.117 -0.170 0.000 1.115 216 I CA 1.613 62.819 61.300 -0.156 0.000 1.392 216 I CB -0.544 37.461 38.000 0.009 0.000 1.065 216 I HN 0.176 nan 8.210 nan 0.000 0.418 217 S N 0.798 116.426 115.700 -0.120 0.000 2.382 217 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 217 S C 2.251 176.785 174.600 -0.111 0.000 1.027 217 S CA 1.245 59.412 58.200 -0.056 0.000 0.991 217 S CB -0.295 62.965 63.200 0.101 0.000 0.823 217 S HN 0.551 nan 8.310 nan 0.000 0.469 218 A N 1.529 124.240 122.820 -0.181 0.000 1.930 218 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 218 A C 2.178 179.644 177.584 -0.196 0.000 1.175 218 A CA 1.072 53.011 52.037 -0.163 0.000 0.627 218 A CB -0.429 18.471 19.000 -0.166 0.000 0.815 218 A HN 0.348 nan 8.150 nan 0.000 0.443 219 Q N -0.240 119.375 119.800 -0.307 0.000 2.079 219 Q HA -0.121 4.218 4.340 -0.000 0.000 0.200 219 Q C 2.417 178.329 176.000 -0.145 0.000 0.974 219 Q CA 1.673 57.325 55.803 -0.252 0.000 0.840 219 Q CB -1.087 27.451 28.738 -0.332 0.000 0.898 219 Q HN 0.621 nan 8.270 nan 0.000 0.430 220 S N 0.581 116.201 115.700 -0.133 0.000 2.370 220 S HA -0.153 4.316 4.470 -0.000 0.000 0.226 220 S C 1.976 176.516 174.600 -0.099 0.000 1.033 220 S CA 1.348 59.492 58.200 -0.092 0.000 1.011 220 S CB -0.168 62.983 63.200 -0.081 0.000 0.852 220 S HN 0.430 nan 8.310 nan 0.000 0.457 221 A N 1.037 123.781 122.820 -0.127 0.000 1.865 221 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 221 A C 2.118 179.599 177.584 -0.171 0.000 1.191 221 A CA 1.653 53.587 52.037 -0.172 0.000 0.623 221 A CB -0.901 17.996 19.000 -0.171 0.000 0.826 221 A HN 0.526 nan 8.150 nan 0.000 0.444 222 L N 0.309 121.463 121.223 -0.115 0.000 2.156 222 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 222 L C 1.906 178.756 176.870 -0.033 0.000 1.095 222 L CA 1.169 55.971 54.840 -0.063 0.000 0.770 222 L CB -0.601 41.458 42.059 0.000 0.000 0.914 222 L HN 0.322 nan 8.230 nan 0.000 0.439 223 N N 0.559 119.236 118.700 -0.038 0.000 2.364 223 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 223 N C 1.285 176.799 175.510 0.007 0.000 1.022 223 N CA 1.105 54.146 53.050 -0.014 0.000 0.883 223 N CB -0.039 38.436 38.487 -0.021 0.000 0.965 223 N HN 0.562 nan 8.380 nan 0.000 0.438 224 K N -0.807 119.603 120.400 0.017 0.000 2.469 224 K HA 0.237 4.557 4.320 -0.000 0.000 0.204 224 K C 1.208 177.899 176.600 0.152 0.000 1.047 224 K CA -0.030 56.311 56.287 0.090 0.000 1.072 224 K CB 0.288 32.886 32.500 0.164 0.000 0.863 224 K HN -0.081 nan 8.250 nan 0.000 0.530 225 S N 2.047 117.761 115.700 0.024 0.000 2.419 225 S HA -0.237 4.232 4.470 -0.000 0.000 0.235 225 S C 1.716 176.354 174.600 0.064 0.000 1.019 225 S CA 1.236 59.403 58.200 -0.056 0.000 0.982 225 S CB -0.769 62.256 63.200 -0.291 0.000 0.789 225 S HN 0.585 nan 8.310 nan 0.000 0.490 226 N N 1.543 120.279 118.700 0.059 0.000 2.520 226 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 226 N C 1.227 176.722 175.510 -0.024 0.000 1.068 226 N CA 0.825 53.900 53.050 0.042 0.000 0.911 226 N CB -0.491 38.012 38.487 0.026 0.000 0.961 226 N HN 0.645 nan 8.380 nan 0.000 0.446 227 Q N -0.895 118.852 119.800 -0.088 0.000 2.282 227 Q HA 0.261 4.601 4.340 -0.000 0.000 0.206 227 Q C -0.677 174.909 176.000 -0.689 0.000 0.878 227 Q CA 0.089 55.668 55.803 -0.372 0.000 0.944 227 Q CB 0.379 28.817 28.738 -0.499 0.000 1.100 227 Q HN 0.251 nan 8.270 nan 0.000 0.509 228 F N -0.845 119.082 119.950 -0.039 0.000 2.603 228 F HA 0.282 4.809 4.527 -0.001 0.000 0.317 228 F C 0.648 176.458 175.800 0.017 0.000 1.066 228 F CA -1.008 56.974 58.000 -0.030 0.000 0.941 228 F CB 1.503 40.453 39.000 -0.082 0.000 1.291 228 F HN -0.194 nan 8.300 nan 0.000 0.472 229 D N 0.674 121.224 120.400 0.249 0.000 2.389 229 D HA 0.381 5.021 4.640 -0.000 0.000 0.206 229 D C 0.046 176.490 176.300 0.240 0.000 1.055 229 D CA 0.582 54.704 54.000 0.203 0.000 0.856 229 D CB 0.982 41.864 40.800 0.136 0.000 0.957 229 D HN 0.435 nan 8.370 nan 0.000 0.509 230 A N 0.425 123.377 122.820 0.220 0.000 2.608 230 A HA 0.667 4.987 4.320 -0.000 0.000 0.292 230 A C -1.645 175.960 177.584 0.035 0.000 1.066 230 A CA -0.614 51.532 52.037 0.182 0.000 0.676 230 A CB 1.272 20.353 19.000 0.134 0.000 1.277 230 A HN 0.013 nan 8.150 nan 0.000 0.413 231 I N 1.045 121.627 120.570 0.020 0.000 2.569 231 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 231 I C -1.122 174.967 176.117 -0.048 0.000 1.088 231 I CA -0.357 60.869 61.300 -0.124 0.000 1.047 231 I CB 2.103 39.959 38.000 -0.240 0.000 1.237 231 I HN 0.511 nan 8.210 nan 0.000 0.421 232 I N 4.343 124.856 120.570 -0.094 0.000 2.406 232 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 232 I C 0.002 176.048 176.117 -0.118 0.000 0.999 232 I CA -0.200 61.058 61.300 -0.070 0.000 1.124 232 I CB 2.227 40.189 38.000 -0.065 0.000 1.289 232 I HN 0.539 nan 8.210 nan 0.000 0.441 233 T N 3.594 118.080 114.554 -0.113 0.000 2.883 233 T HA 0.295 4.644 4.350 -0.000 0.000 0.284 233 T C 1.182 175.680 174.700 -0.338 0.000 1.041 233 T CA -0.451 61.532 62.100 -0.194 0.000 1.007 233 T CB 1.695 70.509 68.868 -0.089 0.000 1.220 233 T HN 0.402 nan 8.240 nan 0.000 0.552 234 V N 0.937 120.458 119.914 -0.655 0.000 2.332 234 V HA 0.092 4.211 4.120 -0.000 0.000 0.248 234 V C 0.556 176.181 176.094 -0.782 0.000 1.055 234 V CA 1.959 63.587 62.300 -1.120 0.000 1.038 234 V CB -1.392 29.059 31.823 -2.286 0.000 0.651 234 V HN 0.961 nan 8.190 nan 0.000 0.450 235 N N -2.381 116.062 118.700 -0.429 0.000 3.106 235 N HA 0.240 4.980 4.740 -0.000 0.000 0.253 235 N C -0.201 175.351 175.510 0.069 0.000 1.506 235 N CA -0.072 52.934 53.050 -0.074 0.000 0.876 235 N CB 0.213 38.722 38.487 0.037 0.000 1.452 235 N HN -0.066 nan 8.380 nan 0.000 0.542 236 D N -0.328 120.142 120.400 0.116 0.000 2.219 236 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 236 D C 1.527 177.921 176.300 0.156 0.000 0.970 236 D CA 0.859 54.929 54.000 0.117 0.000 0.851 236 D CB -0.039 40.818 40.800 0.095 0.000 0.943 236 D HN 0.344 nan 8.370 nan 0.000 0.488 237 L N -0.143 121.210 121.223 0.217 0.000 2.056 237 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 237 L C 2.157 179.163 176.870 0.226 0.000 1.078 237 L CA 1.175 56.147 54.840 0.220 0.000 0.749 237 L CB -0.714 41.501 42.059 0.261 0.000 0.901 237 L HN 0.024 nan 8.230 nan 0.000 0.433 238 Y N -0.595 119.739 120.300 0.057 0.000 2.224 238 Y HA -0.187 4.363 4.550 -0.001 0.000 0.289 238 Y C 2.477 178.386 175.900 0.016 0.000 1.146 238 Y CA 0.955 59.069 58.100 0.024 0.000 1.182 238 Y CB -0.964 37.471 38.460 -0.041 0.000 0.983 238 Y HN 0.148 nan 8.280 nan 0.000 0.524 239 A N -0.132 122.798 122.820 0.183 0.000 1.902 239 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 239 A C 2.459 180.104 177.584 0.103 0.000 1.181 239 A CA 1.771 53.879 52.037 0.118 0.000 0.623 239 A CB -1.181 17.873 19.000 0.090 0.000 0.818 239 A HN 0.382 nan 8.150 nan 0.000 0.443 240 A N -0.603 122.278 122.820 0.101 0.000 1.933 240 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 240 A C 1.946 179.574 177.584 0.074 0.000 1.175 240 A CA 1.600 53.688 52.037 0.085 0.000 0.628 240 A CB -0.363 18.691 19.000 0.090 0.000 0.814 240 A HN 0.451 nan 8.150 nan 0.000 0.444 241 E N -0.115 120.124 120.200 0.064 0.000 2.150 241 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 241 E C 1.938 178.566 176.600 0.046 0.000 0.985 241 E CA 0.806 57.233 56.400 0.044 0.000 0.814 241 E CB -0.284 29.409 29.700 -0.011 0.000 0.752 241 E HN 0.734 nan 8.360 nan 0.000 0.466 242 I N 0.732 121.340 120.570 0.062 0.000 2.252 242 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 242 I C 2.366 178.557 176.117 0.123 0.000 1.102 242 I CA 0.781 62.136 61.300 0.092 0.000 1.385 242 I CB -0.179 37.897 38.000 0.126 0.000 1.064 242 I HN 0.043 nan 8.210 nan 0.000 0.414 243 I N 0.668 121.296 120.570 0.098 0.000 2.226 243 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 243 I C 2.620 178.770 176.117 0.055 0.000 1.100 243 I CA 1.426 62.764 61.300 0.064 0.000 1.374 243 I CB -0.375 37.651 38.000 0.044 0.000 1.057 243 I HN 0.198 nan 8.210 nan 0.000 0.413 244 K N 0.789 121.226 120.400 0.061 0.000 2.057 244 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 244 K C 2.099 178.737 176.600 0.064 0.000 1.050 244 K CA 1.620 57.942 56.287 0.059 0.000 0.935 244 K CB 0.047 32.587 32.500 0.067 0.000 0.715 244 K HN 0.050 nan 8.250 nan 0.000 0.439 245 E N 0.501 120.742 120.200 0.067 0.000 2.152 245 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 245 E C 1.550 178.193 176.600 0.072 0.000 0.983 245 E CA 1.291 57.727 56.400 0.061 0.000 0.818 245 E CB -0.141 29.570 29.700 0.019 0.000 0.758 245 E HN 0.368 nan 8.360 nan 0.000 0.467 246 A N 0.859 123.736 122.820 0.095 0.000 1.933 246 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 246 A C 2.169 179.785 177.584 0.053 0.000 1.175 246 A CA 1.809 53.910 52.037 0.106 0.000 0.628 246 A CB -0.525 18.537 19.000 0.104 0.000 0.814 246 A HN 0.241 nan 8.150 nan 0.000 0.444 247 K N -0.417 120.006 120.400 0.038 0.000 2.097 247 K HA -0.093 4.226 4.320 -0.000 0.000 0.205 247 K C 2.191 178.811 176.600 0.033 0.000 1.050 247 K CA 1.038 57.340 56.287 0.025 0.000 0.938 247 K CB -0.143 32.372 32.500 0.023 0.000 0.718 247 K HN 0.427 nan 8.250 nan 0.000 0.442 248 R N 0.081 120.607 120.500 0.044 0.000 2.152 248 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 248 R C 1.489 177.814 176.300 0.041 0.000 1.117 248 R CA 1.137 57.264 56.100 0.045 0.000 0.981 248 R CB -0.040 30.294 30.300 0.057 0.000 0.870 248 R HN 0.168 nan 8.270 nan 0.000 0.451 249 R N 0.484 121.012 120.500 0.046 0.000 2.466 249 R HA 0.078 4.418 4.340 -0.000 0.000 0.279 249 R C -0.023 176.301 176.300 0.041 0.000 0.976 249 R CA -0.153 55.975 56.100 0.046 0.000 1.081 249 R CB -0.064 30.271 30.300 0.058 0.000 1.215 249 R HN 0.115 nan 8.270 nan 0.000 0.546 250 N N 1.051 119.769 118.700 0.031 0.000 2.740 250 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 250 N C -1.282 174.239 175.510 0.019 0.000 1.062 250 N CA 0.595 53.657 53.050 0.021 0.000 0.704 250 N CB -0.939 37.560 38.487 0.019 0.000 0.968 250 N HN 0.265 nan 8.380 nan 0.000 0.547 251 L N -0.298 120.936 121.223 0.020 0.000 2.334 251 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 251 L C 0.444 177.277 176.870 -0.062 0.000 1.013 251 L CA -0.854 53.989 54.840 0.006 0.000 0.816 251 L CB 1.800 43.905 42.059 0.076 0.000 1.278 251 L HN 0.027 nan 8.230 nan 0.000 0.431 252 K N 2.687 123.016 120.400 -0.119 0.000 2.259 252 K HA 0.695 5.015 4.320 -0.000 0.000 0.249 252 K C -1.261 175.151 176.600 -0.313 0.000 0.942 252 K CA -0.608 55.581 56.287 -0.164 0.000 0.816 252 K CB 2.713 35.154 32.500 -0.099 0.000 1.155 252 K HN 0.384 nan 8.250 nan 0.000 0.428 253 I N 3.358 123.745 120.570 -0.305 0.000 2.433 253 I HA 0.245 4.414 4.170 -0.000 0.000 0.292 253 I C -1.588 174.419 176.117 -0.183 0.000 1.001 253 I CA -2.107 58.971 61.300 -0.370 0.000 1.119 253 I CB 2.289 40.060 38.000 -0.382 0.000 1.289 253 I HN 0.497 nan 8.210 nan 0.000 0.438 254 P HA 0.048 nan 4.420 nan 0.000 0.249 254 P C 0.313 177.536 177.300 -0.128 0.000 1.229 254 P CA 0.387 63.403 63.100 -0.140 0.000 0.788 254 P CB 0.322 31.987 31.700 -0.058 0.000 1.072 255 D N 1.138 121.463 120.400 -0.124 0.000 2.160 255 D HA -0.209 4.431 4.640 -0.000 0.000 0.189 255 D C 1.585 177.849 176.300 -0.060 0.000 1.003 255 D CA 1.663 55.615 54.000 -0.079 0.000 0.846 255 D CB -0.544 40.211 40.800 -0.075 0.000 0.949 255 D HN 0.203 nan 8.370 nan 0.000 0.446 256 D N -1.082 119.248 120.400 -0.116 0.000 2.249 256 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 256 D C 0.270 176.669 176.300 0.165 0.000 0.962 256 D CA 0.507 54.512 54.000 0.008 0.000 0.860 256 D CB 0.464 41.285 40.800 0.035 0.000 0.955 256 D HN 0.335 nan 8.370 nan 0.000 0.505 257 F N -1.097 118.874 119.950 0.034 0.000 2.708 257 F HA 0.357 4.883 4.527 -0.000 0.000 0.309 257 F C -0.967 174.851 175.800 0.029 0.000 1.120 257 F CA -1.319 56.706 58.000 0.042 0.000 0.978 257 F CB 0.612 39.648 39.000 0.060 0.000 1.283 257 F HN -0.412 nan 8.300 nan 0.000 0.439 258 Q N 1.814 121.767 119.800 0.255 0.000 2.256 258 Q HA 0.708 5.048 4.340 -0.000 0.000 0.232 258 Q C -1.574 174.574 176.000 0.247 0.000 0.965 258 Q CA -1.113 54.778 55.803 0.147 0.000 0.908 258 Q CB 2.220 31.017 28.738 0.098 0.000 1.209 258 Q HN 0.732 nan 8.270 nan 0.000 0.489 259 L N 0.510 121.818 121.223 0.141 0.000 2.455 259 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 259 L C -1.782 175.130 176.870 0.070 0.000 0.968 259 L CA -0.623 54.303 54.840 0.144 0.000 0.827 259 L CB 2.384 44.544 42.059 0.169 0.000 1.317 259 L HN 0.395 nan 8.230 nan 0.000 0.407 260 V N 4.097 124.042 119.914 0.051 0.000 2.709 260 V HA 0.915 5.035 4.120 -0.000 0.000 0.308 260 V C 0.370 176.478 176.094 0.024 0.000 1.062 260 V CA 0.109 62.425 62.300 0.026 0.000 0.901 260 V CB 1.271 33.105 31.823 0.017 0.000 1.003 260 V HN 0.948 nan 8.190 nan 0.000 0.425 261 G N 1.862 110.677 108.800 0.026 0.000 3.039 261 G HA2 0.692 4.652 3.960 -0.000 0.000 0.159 261 G HA3 0.692 4.652 3.960 -0.000 0.000 0.159 261 G C -1.865 173.092 174.900 0.094 0.000 1.284 261 G CA -0.540 44.584 45.100 0.041 0.000 0.996 261 G HN 0.546 nan 8.290 nan 0.000 0.592 262 Y N -1.427 118.831 120.300 -0.069 0.000 2.521 262 Y HA 0.399 4.949 4.550 -0.000 0.000 0.328 262 Y C -0.487 175.390 175.900 -0.038 0.000 1.151 262 Y CA -0.122 57.935 58.100 -0.072 0.000 1.054 262 Y CB 2.138 40.519 38.460 -0.131 0.000 1.338 262 Y HN 0.638 nan 8.280 nan 0.000 0.453 263 D N 1.149 121.545 120.400 -0.007 0.000 1.946 263 D HA -0.210 4.430 4.640 -0.000 0.000 0.180 263 D C -0.078 176.237 176.300 0.025 0.000 0.971 263 D CA 1.231 55.273 54.000 0.070 0.000 1.012 263 D CB -1.095 39.788 40.800 0.139 0.000 1.219 263 D HN 0.571 nan 8.370 nan 0.000 0.592 264 N N 1.266 119.954 118.700 -0.020 0.000 2.725 264 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 264 N C -0.916 174.610 175.510 0.027 0.000 1.031 264 N CA 0.923 53.964 53.050 -0.016 0.000 0.720 264 N CB -1.055 37.409 38.487 -0.039 0.000 0.930 264 N HN 0.410 nan 8.380 nan 0.000 0.543 265 N N 0.492 119.226 118.700 0.056 0.000 2.416 265 N HA -0.014 4.726 4.740 -0.000 0.000 0.246 265 N C 1.718 177.271 175.510 0.071 0.000 1.260 265 N CA 0.089 53.189 53.050 0.084 0.000 0.897 265 N CB 0.374 38.926 38.487 0.109 0.000 1.110 265 N HN 0.346 nan 8.380 nan 0.000 0.439 266 I N 2.369 122.997 120.570 0.096 0.000 2.315 266 I HA -0.285 3.884 4.170 -0.000 0.000 0.251 266 I C 1.978 178.188 176.117 0.155 0.000 1.125 266 I CA 1.407 62.779 61.300 0.120 0.000 1.392 266 I CB -0.198 37.907 38.000 0.176 0.000 1.065 266 I HN 0.597 nan 8.210 nan 0.000 0.424 267 L N -1.175 120.154 121.223 0.175 0.000 2.353 267 L HA -0.085 4.254 4.340 -0.000 0.000 0.220 267 L C 2.370 179.302 176.870 0.104 0.000 1.133 267 L CA 1.316 56.282 54.840 0.210 0.000 0.798 267 L CB -2.423 39.734 42.059 0.163 0.000 0.922 267 L HN 0.204 nan 8.230 nan 0.000 0.445 268 C N 1.260 120.578 119.300 0.030 0.000 2.411 268 C HA -0.038 4.421 4.460 -0.000 0.000 0.279 268 C C 2.629 177.567 174.990 -0.086 0.000 1.288 268 C CA 1.026 60.035 59.018 -0.015 0.000 1.764 268 C CB -1.895 25.829 27.740 -0.027 0.000 1.974 268 C HN 0.816 nan 8.230 nan 0.000 0.498 269 G N -2.563 106.101 108.800 -0.227 0.000 2.985 269 G HA2 0.066 4.026 3.960 -0.000 0.000 0.209 269 G HA3 0.066 4.026 3.960 -0.000 0.000 0.209 269 G C 0.881 175.507 174.900 -0.456 0.000 1.165 269 G CA 0.204 45.076 45.100 -0.381 0.000 0.776 269 G HN 0.657 nan 8.290 nan 0.000 0.541 270 Y N 0.725 121.034 120.300 0.015 0.000 2.500 270 Y HA 0.184 4.733 4.550 -0.000 0.000 0.246 270 Y C 1.631 177.540 175.900 0.014 0.000 1.146 270 Y CA -0.169 57.939 58.100 0.014 0.000 1.230 270 Y CB 0.555 39.026 38.460 0.017 0.000 1.214 270 Y HN 0.117 nan 8.280 nan 0.000 0.526 271 T N -1.715 112.912 114.554 0.123 0.000 2.847 271 T HA 0.499 4.849 4.350 -0.000 0.000 0.279 271 T C 0.161 174.889 174.700 0.048 0.000 0.984 271 T CA -0.730 61.419 62.100 0.083 0.000 0.988 271 T CB 1.793 70.699 68.868 0.064 0.000 1.040 271 T HN -0.064 nan 8.240 nan 0.000 0.528 272 S N 2.953 118.673 115.700 0.034 0.000 2.733 272 S HA 0.479 4.948 4.470 -0.000 0.000 0.307 272 S C -2.309 172.290 174.600 -0.003 0.000 1.127 272 S CA -0.922 57.286 58.200 0.014 0.000 1.097 272 S CB 1.008 64.218 63.200 0.016 0.000 1.003 272 S HN 0.762 nan 8.310 nan 0.000 0.477 273 P HA 0.227 nan 4.420 nan 0.000 0.276 273 P C -0.117 177.178 177.300 -0.008 0.000 1.252 273 P CA -0.420 62.670 63.100 -0.017 0.000 0.802 273 P CB 0.252 31.932 31.700 -0.034 0.000 1.035 274 T N -1.028 113.517 114.554 -0.016 0.000 2.926 274 T HA 0.333 4.683 4.350 -0.000 0.000 0.307 274 T C 0.650 175.339 174.700 -0.018 0.000 1.059 274 T CA -0.517 61.569 62.100 -0.024 0.000 1.122 274 T CB -0.098 68.743 68.868 -0.046 0.000 0.972 274 T HN 0.219 nan 8.240 nan 0.000 0.545 275 I N 2.363 122.924 120.570 -0.014 0.000 2.325 275 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 275 I C 0.695 176.801 176.117 -0.017 0.000 1.019 275 I CA -0.568 60.729 61.300 -0.005 0.000 1.302 275 I CB 1.182 39.190 38.000 0.014 0.000 1.401 275 I HN 0.652 nan 8.210 nan 0.000 0.485 276 S N 4.174 119.866 115.700 -0.013 0.000 2.548 276 S HA 0.410 4.880 4.470 -0.000 0.000 0.277 276 S C 0.115 174.696 174.600 -0.031 0.000 1.315 276 S CA -0.159 58.026 58.200 -0.024 0.000 1.050 276 S CB 1.185 64.376 63.200 -0.016 0.000 0.918 276 S HN 0.786 nan 8.310 nan 0.000 0.497 277 T N 1.743 116.260 114.554 -0.061 0.000 2.648 277 T HA 0.541 4.891 4.350 -0.000 0.000 0.304 277 T C -1.948 172.639 174.700 -0.189 0.000 1.312 277 T CA -0.627 61.412 62.100 -0.101 0.000 1.023 277 T CB 0.514 69.333 68.868 -0.081 0.000 1.612 277 T HN 0.325 nan 8.240 nan 0.000 0.487 278 I N 2.949 123.298 120.570 -0.367 0.000 2.436 278 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 278 I C -0.768 175.072 176.117 -0.463 0.000 1.010 278 I CA -0.629 60.358 61.300 -0.521 0.000 1.098 278 I CB 1.609 38.978 38.000 -1.051 0.000 1.266 278 I HN 0.660 nan 8.210 nan 0.000 0.434 279 D N 6.737 126.987 120.400 -0.250 0.000 2.317 279 D HA 0.147 4.787 4.640 -0.000 0.000 0.234 279 D C 0.694 176.941 176.300 -0.089 0.000 1.112 279 D CA -0.158 53.764 54.000 -0.131 0.000 0.840 279 D CB 1.347 42.105 40.800 -0.071 0.000 1.078 279 D HN 0.467 nan 8.370 nan 0.000 0.486 280 Q N 3.275 123.070 119.800 -0.008 0.000 2.222 280 Q HA -0.003 4.337 4.340 -0.000 0.000 0.206 280 Q C -0.044 176.017 176.000 0.101 0.000 0.877 280 Q CA -0.362 55.490 55.803 0.083 0.000 0.958 280 Q CB -0.346 28.525 28.738 0.222 0.000 1.075 280 Q HN 0.434 nan 8.270 nan 0.000 0.483 281 N N 2.348 121.081 118.700 0.056 0.000 2.667 281 N HA -0.141 4.599 4.740 -0.000 0.000 0.263 281 N C -1.742 173.779 175.510 0.018 0.000 1.038 281 N CA 0.821 53.890 53.050 0.031 0.000 0.749 281 N CB -0.167 38.330 38.487 0.018 0.000 0.892 281 N HN 0.307 nan 8.380 nan 0.000 0.546 282 P HA -0.215 nan 4.420 nan 0.000 0.218 282 P C 1.348 178.552 177.300 -0.161 0.000 1.148 282 P CA 1.253 64.269 63.100 -0.141 0.000 0.822 282 P CB 0.191 31.769 31.700 -0.204 0.000 0.784 283 K N -0.309 120.037 120.400 -0.089 0.000 2.057 283 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 283 K C 2.136 178.696 176.600 -0.067 0.000 1.049 283 K CA 0.945 57.184 56.287 -0.080 0.000 0.931 283 K CB -0.567 31.908 32.500 -0.041 0.000 0.714 283 K HN -0.031 nan 8.250 nan 0.000 0.440 284 L N 1.615 122.815 121.223 -0.039 0.000 2.093 284 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 284 L C 1.890 178.746 176.870 -0.023 0.000 1.085 284 L CA 1.377 56.209 54.840 -0.014 0.000 0.755 284 L CB -0.240 41.821 42.059 0.004 0.000 0.904 284 L HN 0.237 nan 8.230 nan 0.000 0.435 285 I N -0.675 119.865 120.570 -0.050 0.000 2.208 285 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 285 I C 2.413 178.467 176.117 -0.105 0.000 1.097 285 I CA 1.380 62.646 61.300 -0.056 0.000 1.363 285 I CB -1.059 36.888 38.000 -0.087 0.000 1.051 285 I HN 0.418 nan 8.210 nan 0.000 0.413 286 G N -0.048 108.646 108.800 -0.176 0.000 2.404 286 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 286 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 286 G C 1.547 176.363 174.900 -0.140 0.000 1.174 286 G CA 0.314 45.290 45.100 -0.206 0.000 0.780 286 G HN 0.395 nan 8.290 nan 0.000 0.537 287 Q N -0.172 119.570 119.800 -0.097 0.000 2.096 287 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 287 Q C 2.821 178.798 176.000 -0.037 0.000 0.982 287 Q CA 1.815 57.563 55.803 -0.091 0.000 0.850 287 Q CB -0.369 28.373 28.738 0.007 0.000 0.901 287 Q HN 0.413 nan 8.270 nan 0.000 0.422 288 T N 0.867 115.449 114.554 0.047 0.000 2.821 288 T HA -0.122 4.227 4.350 -0.000 0.000 0.267 288 T C 1.946 176.673 174.700 0.046 0.000 1.046 288 T CA 1.108 63.268 62.100 0.100 0.000 1.139 288 T CB -0.296 68.612 68.868 0.066 0.000 0.871 288 T HN 0.401 nan 8.240 nan 0.000 0.454 289 A N 1.577 124.394 122.820 -0.004 0.000 1.908 289 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 289 A C 2.646 180.203 177.584 -0.045 0.000 1.181 289 A CA 1.914 53.951 52.037 -0.001 0.000 0.627 289 A CB -1.125 17.878 19.000 0.005 0.000 0.818 289 A HN 0.513 nan 8.150 nan 0.000 0.445 290 A N -1.242 121.506 122.820 -0.121 0.000 1.898 290 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 290 A C 2.075 179.551 177.584 -0.180 0.000 1.181 290 A CA 1.591 53.510 52.037 -0.197 0.000 0.620 290 A CB -0.905 17.921 19.000 -0.290 0.000 0.819 290 A HN 0.644 nan 8.150 nan 0.000 0.442 291 H N -0.320 118.721 119.070 -0.049 0.000 2.353 291 H HA -0.042 4.513 4.556 -0.000 0.000 0.300 291 H C 2.260 177.567 175.328 -0.036 0.000 1.090 291 H CA 1.622 57.647 56.048 -0.038 0.000 1.327 291 H CB -0.127 29.620 29.762 -0.025 0.000 1.383 291 H HN 0.294 nan 8.280 nan 0.000 0.508 292 R N 0.537 121.091 120.500 0.091 0.000 2.115 292 R HA -0.077 4.262 4.340 -0.000 0.000 0.230 292 R C 2.474 178.779 176.300 0.007 0.000 1.111 292 R CA 0.333 56.459 56.100 0.043 0.000 0.976 292 R CB -0.957 29.363 30.300 0.034 0.000 0.870 292 R HN 0.242 nan 8.270 nan 0.000 0.445 293 L N 0.885 122.094 121.223 -0.023 0.000 2.056 293 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 293 L C 2.125 178.953 176.870 -0.070 0.000 1.078 293 L CA 1.450 56.256 54.840 -0.056 0.000 0.749 293 L CB -0.427 41.573 42.059 -0.098 0.000 0.901 293 L HN 0.054 nan 8.230 nan 0.000 0.433 294 L N -0.665 120.513 121.223 -0.075 0.000 2.131 294 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 294 L C 2.167 179.032 176.870 -0.009 0.000 1.092 294 L CA 1.082 55.886 54.840 -0.060 0.000 0.759 294 L CB -0.802 41.237 42.059 -0.033 0.000 0.903 294 L HN 0.311 nan 8.230 nan 0.000 0.435 295 D N 0.163 120.568 120.400 0.009 0.000 2.117 295 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 295 D C 2.393 178.696 176.300 0.005 0.000 0.982 295 D CA 1.157 55.165 54.000 0.014 0.000 0.828 295 D CB -0.125 40.685 40.800 0.018 0.000 0.967 295 D HN 0.271 nan 8.370 nan 0.000 0.464 296 L N 0.060 121.281 121.223 -0.003 0.000 2.083 296 L HA -0.091 4.248 4.340 -0.000 0.000 0.209 296 L C 2.398 179.264 176.870 -0.006 0.000 1.083 296 L CA 0.777 55.614 54.840 -0.005 0.000 0.752 296 L CB -0.253 41.801 42.059 -0.009 0.000 0.899 296 L HN -0.002 nan 8.230 nan 0.000 0.433 297 M N -1.537 118.055 119.600 -0.013 0.000 2.630 297 M HA -0.061 4.419 4.480 -0.000 0.000 0.254 297 M C 1.140 177.447 176.300 0.013 0.000 1.092 297 M CA 0.785 56.081 55.300 -0.006 0.000 1.087 297 M CB 0.091 32.677 32.600 -0.024 0.000 1.453 297 M HN 0.032 nan 8.290 nan 0.000 0.509 298 S N -0.418 115.289 115.700 0.012 0.000 2.601 298 S HA 0.368 4.838 4.470 -0.000 0.000 0.244 298 S C 1.147 175.755 174.600 0.014 0.000 1.001 298 S CA 0.294 58.505 58.200 0.018 0.000 0.984 298 S CB 0.531 63.744 63.200 0.022 0.000 0.842 298 S HN 0.689 nan 8.310 nan 0.000 0.474 299 G N 2.550 111.356 108.800 0.010 0.000 2.179 299 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 299 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 299 G C -0.021 174.884 174.900 0.007 0.000 0.977 299 G CA 0.011 45.116 45.100 0.009 0.000 0.641 299 G HN 0.541 nan 8.290 nan 0.000 0.533 300 N N 1.041 119.745 118.700 0.007 0.000 2.415 300 N HA 0.305 5.044 4.740 -0.000 0.000 0.246 300 N C 1.000 176.513 175.510 0.005 0.000 1.078 300 N CA -0.209 52.844 53.050 0.006 0.000 0.942 300 N CB 0.090 38.581 38.487 0.006 0.000 1.140 300 N HN 0.191 nan 8.380 nan 0.000 0.501 301 N N 1.047 119.750 118.700 0.005 0.000 2.383 301 N HA -0.068 4.672 4.740 -0.000 0.000 0.192 301 N C -0.086 175.427 175.510 0.005 0.000 1.141 301 N CA 0.050 53.103 53.050 0.005 0.000 0.851 301 N CB 0.134 38.625 38.487 0.007 0.000 0.976 301 N HN 0.449 nan 8.380 nan 0.000 0.465 302 S N 0.788 116.490 115.700 0.004 0.000 2.558 302 S HA 0.029 4.499 4.470 -0.000 0.000 0.288 302 S C 1.323 175.925 174.600 0.003 0.000 1.318 302 S CA 0.039 58.241 58.200 0.003 0.000 1.056 302 S CB 0.526 63.728 63.200 0.002 0.000 0.853 302 S HN 0.428 nan 8.310 nan 0.000 0.505 303 T N 1.686 116.241 114.554 0.001 0.000 3.129 303 T HA 0.285 4.635 4.350 -0.000 0.000 0.267 303 T C 0.401 175.098 174.700 -0.005 0.000 1.018 303 T CA -0.582 61.517 62.100 -0.001 0.000 0.903 303 T CB -0.025 68.843 68.868 -0.001 0.000 1.067 303 T HN 0.547 nan 8.240 nan 0.000 0.549 304 R N 2.797 123.295 120.500 -0.003 0.000 2.679 304 R HA 0.235 4.575 4.340 -0.000 0.000 0.268 304 R C -0.377 175.921 176.300 -0.003 0.000 1.044 304 R CA -0.163 55.935 56.100 -0.004 0.000 1.105 304 R CB -0.137 30.162 30.300 -0.002 0.000 0.989 304 R HN 0.193 nan 8.270 nan 0.000 0.447 305 N N 0.844 119.541 118.700 -0.005 0.000 2.515 305 N HA 0.175 4.914 4.740 -0.000 0.000 0.279 305 N C -0.922 174.591 175.510 0.006 0.000 1.164 305 N CA -0.207 52.842 53.050 -0.001 0.000 0.982 305 N CB 1.377 39.860 38.487 -0.006 0.000 1.170 305 N HN 0.474 nan 8.380 nan 0.000 0.474 306 S N 1.239 116.947 115.700 0.014 0.000 2.429 306 S HA 0.439 4.909 4.470 -0.000 0.000 0.302 306 S C 0.090 174.704 174.600 0.023 0.000 1.115 306 S CA -0.694 57.517 58.200 0.018 0.000 1.095 306 S CB 0.436 63.651 63.200 0.026 0.000 0.987 306 S HN 0.268 nan 8.310 nan 0.000 0.474 307 I N 4.620 125.202 120.570 0.020 0.000 2.315 307 I HA 0.349 4.518 4.170 -0.000 0.000 0.291 307 I C -0.265 175.869 176.117 0.028 0.000 1.006 307 I CA -0.601 60.714 61.300 0.024 0.000 1.265 307 I CB 0.850 38.861 38.000 0.017 0.000 1.387 307 I HN 0.415 nan 8.210 nan 0.000 0.475 308 I N 4.886 125.480 120.570 0.040 0.000 2.336 308 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 308 I C 0.468 176.609 176.117 0.040 0.000 0.991 308 I CA -0.568 60.756 61.300 0.040 0.000 1.227 308 I CB 1.093 39.124 38.000 0.052 0.000 1.366 308 I HN 0.447 nan 8.210 nan 0.000 0.466 309 D N 4.764 125.180 120.400 0.027 0.000 2.362 309 D HA 0.305 4.945 4.640 -0.000 0.000 0.238 309 D C -0.316 175.998 176.300 0.022 0.000 1.212 309 D CA 0.155 54.168 54.000 0.021 0.000 0.902 309 D CB 1.366 42.172 40.800 0.009 0.000 1.180 309 D HN 0.354 nan 8.370 nan 0.000 0.445 310 V N -0.237 119.684 119.914 0.011 0.000 3.046 310 V HA 0.744 4.864 4.120 -0.000 0.000 0.316 310 V C -1.011 175.064 176.094 -0.031 0.000 1.104 310 V CA -1.028 61.268 62.300 -0.008 0.000 1.006 310 V CB 1.840 33.658 31.823 -0.008 0.000 1.058 310 V HN 0.378 nan 8.190 nan 0.000 0.440 311 L N 3.719 124.906 121.223 -0.060 0.000 2.406 311 L HA 0.733 5.073 4.340 -0.000 0.000 0.270 311 L C -2.716 174.100 176.870 -0.089 0.000 0.982 311 L CA -1.710 53.094 54.840 -0.060 0.000 0.843 311 L CB 2.347 44.379 42.059 -0.046 0.000 1.225 311 L HN 0.667 nan 8.230 nan 0.000 0.412 312 P HA 0.315 nan 4.420 nan 0.000 0.280 312 P C -0.948 176.309 177.300 -0.071 0.000 1.244 312 P CA -0.055 62.991 63.100 -0.089 0.000 0.784 312 P CB 1.317 32.979 31.700 -0.063 0.000 0.913 313 I N 2.570 123.093 120.570 -0.077 0.000 2.410 313 I HA 0.319 4.488 4.170 -0.000 0.000 0.286 313 I C 0.587 176.674 176.117 -0.050 0.000 1.009 313 I CA -0.858 60.406 61.300 -0.060 0.000 1.111 313 I CB 1.976 39.938 38.000 -0.065 0.000 1.262 313 I HN 0.208 nan 8.210 nan 0.000 0.443 314 K N 7.425 127.801 120.400 -0.039 0.000 2.258 314 K HA 0.528 4.848 4.320 -0.000 0.000 0.284 314 K C -0.457 176.124 176.600 -0.031 0.000 1.051 314 K CA -0.297 55.972 56.287 -0.031 0.000 0.923 314 K CB 0.993 33.479 32.500 -0.023 0.000 1.046 314 K HN 0.626 nan 8.250 nan 0.000 0.474 315 R N 2.155 122.638 120.500 -0.029 0.000 3.150 315 R HA 0.189 4.528 4.340 -0.000 0.000 0.236 315 R C 0.129 176.415 176.300 -0.024 0.000 1.469 315 R CA -0.953 55.128 56.100 -0.031 0.000 1.045 315 R CB 0.308 30.586 30.300 -0.037 0.000 1.481 315 R HN 0.608 nan 8.270 nan 0.000 0.506 316 D N 0.663 121.047 120.400 -0.025 0.000 2.310 316 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 316 D C 1.525 177.811 176.300 -0.024 0.000 0.965 316 D CA 1.378 55.364 54.000 -0.023 0.000 0.879 316 D CB -0.091 40.694 40.800 -0.024 0.000 0.921 316 D HN 0.432 nan 8.370 nan 0.000 0.510 317 S N -0.321 115.367 115.700 -0.020 0.000 2.515 317 S HA -0.079 4.390 4.470 -0.000 0.000 0.231 317 S C 1.487 176.083 174.600 -0.006 0.000 0.987 317 S CA 1.073 59.263 58.200 -0.018 0.000 0.936 317 S CB -0.352 62.847 63.200 -0.003 0.000 0.766 317 S HN 0.233 nan 8.310 nan 0.000 0.528 318 T N -1.830 112.722 114.554 -0.004 0.000 3.339 318 T HA 0.384 4.734 4.350 -0.000 0.000 0.292 318 T C -0.380 174.321 174.700 0.001 0.000 1.012 318 T CA -0.556 61.548 62.100 0.006 0.000 0.937 318 T CB 0.112 68.985 68.868 0.009 0.000 1.164 318 T HN 0.199 nan 8.240 nan 0.000 0.509 319 E N 1.435 121.630 120.200 -0.007 0.000 2.259 319 E HA 0.591 4.940 4.350 -0.000 0.000 0.281 319 E C 0.570 177.167 176.600 -0.005 0.000 1.037 319 E CA 0.004 56.399 56.400 -0.008 0.000 0.854 319 E CB 0.530 30.222 29.700 -0.013 0.000 1.051 319 E HN 0.535 nan 8.360 nan 0.000 0.409 320 G N 0.000 108.800 108.800 -0.000 0.000 5.446 320 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 320 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 320 G CA 0.000 45.102 45.100 0.003 0.000 0.502 320 G HN 0.000 nan 8.290 nan 0.000 0.925