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 1sxh_1_D 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 0.000 174.761 174.700 0.102 0.000 1.109 60 T CA 0.000 62.147 62.100 0.078 0.000 1.349 60 T CB 0.000 68.899 68.868 0.052 0.000 0.612 61 T N 3.517 118.157 114.554 0.144 0.000 2.932 61 T HA 0.450 4.733 4.350 -0.112 0.000 0.312 61 T C 0.496 175.296 174.700 0.167 0.000 1.071 61 T CA 0.903 63.078 62.100 0.125 0.000 1.128 61 T CB 0.701 69.618 68.868 0.082 0.000 0.984 61 T HN 0.465 nan 8.240 nan 0.000 0.549 62 T N 0.722 115.303 114.554 0.046 0.000 2.927 62 T HA 0.740 5.023 4.350 -0.112 0.000 0.286 62 T C -0.439 174.214 174.700 -0.077 0.000 1.040 62 T CA -0.754 61.373 62.100 0.045 0.000 1.010 62 T CB 1.604 70.493 68.868 0.035 0.000 1.177 62 T HN 0.953 nan 8.240 nan 0.000 0.546 63 V N -0.517 119.369 119.914 -0.046 0.000 2.932 63 V HA 0.816 4.869 4.120 -0.112 0.000 0.307 63 V C -0.296 175.777 176.094 -0.034 0.000 1.147 63 V CA -0.051 62.191 62.300 -0.097 0.000 0.951 63 V CB 1.781 33.514 31.823 -0.151 0.000 1.031 63 V HN 1.467 nan 8.190 nan 0.000 0.426 64 G N 3.333 112.110 108.800 -0.039 0.000 2.453 64 G HA2 0.707 4.600 3.960 -0.112 0.000 0.323 64 G HA3 0.707 4.600 3.960 -0.112 0.000 0.323 64 G C -0.915 173.982 174.900 -0.004 0.000 1.198 64 G CA -0.173 44.919 45.100 -0.014 0.000 0.959 64 G HN 1.640 nan 8.290 nan 0.000 0.482 65 V N -0.351 119.568 119.914 0.008 0.000 2.588 65 V HA 0.732 4.785 4.120 -0.112 0.000 0.304 65 V C -0.558 175.547 176.094 0.019 0.000 1.042 65 V CA -1.054 61.255 62.300 0.014 0.000 0.877 65 V CB 1.436 33.260 31.823 0.001 0.000 0.996 65 V HN 0.609 nan 8.190 nan 0.000 0.425 66 I N 6.882 127.482 120.570 0.049 0.000 2.359 66 I HA 0.505 4.608 4.170 -0.112 0.000 0.284 66 I C -0.046 175.994 176.117 -0.127 0.000 1.018 66 I CA -0.506 60.817 61.300 0.039 0.000 1.173 66 I CB 1.356 39.508 38.000 0.253 0.000 1.326 66 I HN 0.757 nan 8.210 nan 0.000 0.462 67 I N 5.202 125.672 120.570 -0.167 0.000 2.562 67 I HA 0.527 4.630 4.170 -0.112 0.000 0.301 67 I C -1.949 173.962 176.117 -0.344 0.000 1.003 67 I CA -2.154 58.954 61.300 -0.321 0.000 1.127 67 I CB 1.985 39.862 38.000 -0.206 0.000 1.304 67 I HN 0.231 nan 8.210 nan 0.000 0.446 68 P HA -0.054 nan 4.420 nan 0.000 0.221 68 P C -0.184 177.007 177.300 -0.180 0.000 1.150 68 P CA 1.200 64.086 63.100 -0.356 0.000 0.800 68 P CB 0.138 31.569 31.700 -0.447 0.000 0.787 69 D N -0.864 119.452 120.400 -0.140 0.000 2.312 69 D HA 0.090 4.663 4.640 -0.112 0.000 0.229 69 D C 0.276 176.604 176.300 0.047 0.000 1.337 69 D CA -0.457 53.538 54.000 -0.007 0.000 0.964 69 D CB -0.114 40.716 40.800 0.050 0.000 1.456 69 D HN -0.177 nan 8.370 nan 0.000 0.547 70 I N 2.177 122.759 120.570 0.019 0.000 3.164 70 I HA -0.133 3.970 4.170 -0.112 0.000 0.278 70 I C 1.285 177.432 176.117 0.050 0.000 1.320 70 I CA 0.795 62.117 61.300 0.036 0.000 1.422 70 I CB 0.184 38.193 38.000 0.015 0.000 1.066 70 I HN 0.259 nan 8.210 nan 0.000 0.503 71 S N 0.467 116.201 115.700 0.056 0.000 2.439 71 S HA -0.050 4.353 4.470 -0.112 0.000 0.224 71 S C 1.044 175.689 174.600 0.075 0.000 1.029 71 S CA -0.109 58.124 58.200 0.054 0.000 0.946 71 S CB -0.295 62.932 63.200 0.045 0.000 0.797 71 S HN 0.609 nan 8.310 nan 0.000 0.504 72 N N 2.611 121.379 118.700 0.113 0.000 2.416 72 N HA -0.008 4.665 4.740 -0.112 0.000 0.271 72 N C 1.648 177.241 175.510 0.138 0.000 1.245 72 N CA -0.107 53.032 53.050 0.148 0.000 0.940 72 N CB 0.436 39.075 38.487 0.253 0.000 1.175 72 N HN 0.365 nan 8.380 nan 0.000 0.483 73 I N 3.573 124.206 120.570 0.105 0.000 2.399 73 I HA -0.238 3.865 4.170 -0.112 0.000 0.254 73 I C 1.330 177.518 176.117 0.119 0.000 1.146 73 I CA 1.207 62.562 61.300 0.091 0.000 1.412 73 I CB -1.659 36.384 38.000 0.072 0.000 1.076 73 I HN 0.579 nan 8.210 nan 0.000 0.432 74 F N 1.915 121.821 119.950 -0.074 0.000 2.000 74 F HA -0.286 4.174 4.527 -0.112 0.000 0.295 74 F C 2.382 178.068 175.800 -0.191 0.000 1.159 74 F CA 1.687 59.577 58.000 -0.184 0.000 1.171 74 F CB -0.602 38.188 39.000 -0.350 0.000 0.971 74 F HN -0.070 nan 8.300 nan 0.000 0.479 75 Y N 0.665 120.842 120.300 -0.204 0.000 2.651 75 Y HA -0.105 4.380 4.550 -0.108 0.000 0.293 75 Y C 2.166 177.964 175.900 -0.171 0.000 1.151 75 Y CA 0.640 58.544 58.100 -0.325 0.000 1.362 75 Y CB -1.142 37.206 38.460 -0.187 0.000 0.973 75 Y HN 0.239 nan 8.280 nan 0.000 0.561 76 A N -0.143 122.685 122.820 0.013 0.000 1.943 76 A HA -0.059 4.194 4.320 -0.112 0.000 0.213 76 A C 1.915 179.502 177.584 0.006 0.000 1.181 76 A CA 0.736 52.789 52.037 0.026 0.000 0.653 76 A CB -0.250 18.779 19.000 0.047 0.000 0.833 76 A HN 0.424 nan 8.150 nan 0.000 0.451 77 E N -0.453 119.741 120.200 -0.010 0.000 2.478 77 E HA -0.012 4.271 4.350 -0.112 0.000 0.198 77 E C 1.601 178.204 176.600 0.005 0.000 1.046 77 E CA 0.463 56.873 56.400 0.017 0.000 0.870 77 E CB -0.024 29.699 29.700 0.039 0.000 0.818 77 E HN 0.676 nan 8.360 nan 0.000 0.527 78 L N -0.328 120.856 121.223 -0.065 0.000 2.362 78 L HA 0.197 4.470 4.340 -0.112 0.000 0.204 78 L C 2.233 179.073 176.870 -0.049 0.000 1.060 78 L CA 0.609 55.400 54.840 -0.082 0.000 0.827 78 L CB -0.036 41.916 42.059 -0.178 0.000 1.027 78 L HN 0.034 nan 8.230 nan 0.000 0.474 79 A N 0.226 123.030 122.820 -0.026 0.000 2.019 79 A HA -0.231 4.022 4.320 -0.112 0.000 0.219 79 A C 2.371 179.960 177.584 0.009 0.000 1.164 79 A CA 1.538 53.570 52.037 -0.008 0.000 0.644 79 A CB -0.672 18.332 19.000 0.006 0.000 0.805 79 A HN 0.470 nan 8.150 nan 0.000 0.449 80 R N -0.410 120.108 120.500 0.030 0.000 2.096 80 R HA -0.124 4.149 4.340 -0.112 0.000 0.235 80 R C 2.213 178.565 176.300 0.087 0.000 1.127 80 R CA 1.547 57.689 56.100 0.071 0.000 0.968 80 R CB -0.633 29.727 30.300 0.101 0.000 0.861 80 R HN 0.477 nan 8.270 nan 0.000 0.440 81 G N 0.685 109.495 108.800 0.016 0.000 2.448 81 G HA2 -0.149 3.744 3.960 -0.112 0.000 0.218 81 G HA3 -0.149 3.744 3.960 -0.112 0.000 0.218 81 G C 1.494 176.251 174.900 -0.238 0.000 1.135 81 G CA 0.338 45.276 45.100 -0.271 0.000 0.784 81 G HN 0.262 nan 8.290 nan 0.000 0.543 82 I N 0.030 120.537 120.570 -0.106 0.000 2.406 82 I HA -0.051 4.052 4.170 -0.112 0.000 0.249 82 I C 2.568 178.697 176.117 0.020 0.000 1.122 82 I CA 0.875 62.149 61.300 -0.044 0.000 1.431 82 I CB -0.142 37.846 38.000 -0.019 0.000 1.087 82 I HN 0.234 nan 8.210 nan 0.000 0.424 83 E N 1.385 121.603 120.200 0.030 0.000 2.031 83 E HA -0.269 4.014 4.350 -0.112 0.000 0.193 83 E C 1.460 178.103 176.600 0.070 0.000 0.994 83 E CA 1.775 58.209 56.400 0.057 0.000 0.800 83 E CB 0.078 29.810 29.700 0.053 0.000 0.752 83 E HN 0.385 nan 8.360 nan 0.000 0.447 84 D N -0.042 120.407 120.400 0.081 0.000 2.309 84 D HA -0.126 4.447 4.640 -0.112 0.000 0.212 84 D C 1.360 177.712 176.300 0.088 0.000 0.968 84 D CA 0.619 54.681 54.000 0.104 0.000 0.882 84 D CB 0.112 41.030 40.800 0.196 0.000 0.918 84 D HN 0.245 nan 8.370 nan 0.000 0.503 85 I N -0.232 120.386 120.570 0.080 0.000 3.783 85 I HA 0.160 4.263 4.170 -0.112 0.000 0.310 85 I C 1.941 178.174 176.117 0.194 0.000 1.274 85 I CA 0.232 61.600 61.300 0.114 0.000 1.294 85 I CB -0.672 37.402 38.000 0.122 0.000 1.051 85 I HN -0.099 nan 8.210 nan 0.000 0.435 86 A N 0.824 123.734 122.820 0.150 0.000 1.984 86 A HA 0.025 4.278 4.320 -0.112 0.000 0.214 86 A C 1.568 179.192 177.584 0.068 0.000 1.173 86 A CA 0.977 53.117 52.037 0.171 0.000 0.673 86 A CB -0.530 18.570 19.000 0.167 0.000 0.830 86 A HN 0.438 nan 8.150 nan 0.000 0.453 90 K N -2.024 118.189 120.400 -0.311 0.000 3.548 90 K HA -0.240 4.013 4.320 -0.112 0.000 0.296 90 K C -1.146 175.340 176.600 -0.189 0.000 1.324 90 K CA 1.605 57.746 56.287 -0.244 0.000 0.976 90 K CB -2.825 29.562 32.500 -0.188 0.000 1.294 90 K HN 0.221 nan 8.250 nan 0.000 0.464 91 Y N 1.174 121.522 120.300 0.079 0.000 2.326 91 Y HA 0.489 4.977 4.550 -0.104 0.000 0.324 91 Y C 1.283 177.206 175.900 0.038 0.000 1.291 91 Y CA -0.928 57.200 58.100 0.047 0.000 1.348 91 Y CB 0.368 38.847 38.460 0.032 0.000 1.294 91 Y HN 0.270 nan 8.280 nan 0.000 0.525 92 N N 0.439 119.259 118.700 0.199 0.000 2.493 92 N HA 0.366 5.039 4.740 -0.112 0.000 0.275 92 N C -1.672 173.902 175.510 0.107 0.000 1.186 92 N CA -0.416 52.702 53.050 0.114 0.000 0.978 92 N CB 0.678 39.211 38.487 0.078 0.000 1.184 92 N HN 0.568 nan 8.380 nan 0.000 0.487 93 I N 2.947 123.562 120.570 0.075 0.000 2.382 93 I HA 0.453 4.556 4.170 -0.112 0.000 0.285 93 I C -1.215 174.924 176.117 0.038 0.000 1.007 93 I CA -0.513 60.822 61.300 0.059 0.000 1.142 93 I CB 0.422 38.458 38.000 0.059 0.000 1.289 93 I HN 0.511 nan 8.210 nan 0.000 0.453 94 I N 8.015 128.601 120.570 0.027 0.000 2.377 94 I HA 0.420 4.523 4.170 -0.112 0.000 0.293 94 I C -0.949 175.176 176.117 0.013 0.000 0.987 94 I CA -0.707 60.604 61.300 0.018 0.000 1.185 94 I CB 1.332 39.340 38.000 0.013 0.000 1.341 94 I HN 0.369 nan 8.210 nan 0.000 0.455 95 L N 5.063 126.292 121.223 0.011 0.000 2.283 95 L HA 0.735 5.008 4.340 -0.112 0.000 0.259 95 L C -0.262 176.609 176.870 0.002 0.000 1.027 95 L CA -0.453 54.390 54.840 0.005 0.000 0.828 95 L CB 2.005 44.066 42.059 0.003 0.000 1.380 95 L HN 0.671 nan 8.230 nan 0.000 0.425 96 S N -0.796 114.901 115.700 -0.005 0.000 2.537 96 S HA 0.617 5.020 4.470 -0.112 0.000 0.271 96 S C -1.323 173.262 174.600 -0.025 0.000 1.148 96 S CA -1.014 57.181 58.200 -0.009 0.000 0.868 96 S CB 1.074 64.274 63.200 0.000 0.000 1.115 96 S HN 0.533 nan 8.310 nan 0.000 0.461 97 N N 1.022 119.704 118.700 -0.029 0.000 2.518 97 N HA 0.518 5.191 4.740 -0.112 0.000 0.283 97 N C 0.688 176.171 175.510 -0.046 0.000 1.119 97 N CA -0.200 52.824 53.050 -0.043 0.000 0.983 97 N CB 1.678 40.147 38.487 -0.031 0.000 1.139 97 N HN 0.653 nan 8.380 nan 0.000 0.465 98 S N 1.131 116.789 115.700 -0.069 0.000 2.497 98 S HA 0.040 4.443 4.470 -0.112 0.000 0.221 98 S C -0.119 174.456 174.600 -0.041 0.000 1.037 98 S CA 0.114 58.281 58.200 -0.056 0.000 0.920 98 S CB -0.059 63.079 63.200 -0.104 0.000 0.800 98 S HN 0.632 nan 8.310 nan 0.000 0.505 99 D N 0.553 120.926 120.400 -0.046 0.000 3.028 99 D HA -0.193 4.380 4.640 -0.112 0.000 0.207 99 D C 0.326 176.621 176.300 -0.008 0.000 1.100 99 D CA 1.294 55.283 54.000 -0.018 0.000 0.995 99 D CB -1.717 39.079 40.800 -0.007 0.000 1.108 99 D HN 0.675 nan 8.370 nan 0.000 0.421 100 Q N -1.141 118.637 119.800 -0.036 0.000 2.468 100 Q HA -0.267 4.006 4.340 -0.112 0.000 0.289 100 Q C -0.963 175.053 176.000 0.026 0.000 1.299 100 Q CA 0.880 56.673 55.803 -0.018 0.000 0.838 100 Q CB -0.869 27.882 28.738 0.022 0.000 1.195 100 Q HN 0.430 nan 8.270 nan 0.000 0.456 101 N N 0.223 118.942 118.700 0.032 0.000 2.314 101 N HA 0.135 4.808 4.740 -0.112 0.000 0.294 101 N C 0.852 176.428 175.510 0.110 0.000 1.029 101 N CA 0.155 53.241 53.050 0.059 0.000 0.845 101 N CB 1.192 39.700 38.487 0.036 0.000 1.321 101 N HN 0.372 nan 8.380 nan 0.000 0.481 102 Q N 1.714 121.602 119.800 0.146 0.000 2.096 102 Q HA -0.171 4.102 4.340 -0.112 0.000 0.204 102 Q C 0.094 176.206 176.000 0.186 0.000 0.982 102 Q CA 1.291 57.230 55.803 0.227 0.000 0.850 102 Q CB -0.032 28.771 28.738 0.110 0.000 0.901 102 Q HN 0.472 nan 8.270 nan 0.000 0.422 103 D N 1.716 122.184 120.400 0.114 0.000 2.106 103 D HA -0.133 4.440 4.640 -0.112 0.000 0.191 103 D C 1.693 178.074 176.300 0.135 0.000 0.997 103 D CA 1.590 55.655 54.000 0.108 0.000 0.834 103 D CB -0.037 40.804 40.800 0.068 0.000 0.956 103 D HN 0.353 nan 8.370 nan 0.000 0.448 104 K N 0.331 120.780 120.400 0.082 0.000 2.288 104 K HA -0.030 4.223 4.320 -0.112 0.000 0.201 104 K C 1.994 178.660 176.600 0.110 0.000 1.048 104 K CA 0.542 56.852 56.287 0.039 0.000 0.956 104 K CB 0.167 32.660 32.500 -0.012 0.000 0.746 104 K HN 0.260 nan 8.250 nan 0.000 0.461 105 E N 1.288 121.584 120.200 0.160 0.000 1.999 105 E HA -0.131 4.152 4.350 -0.112 0.000 0.194 105 E C 1.999 178.677 176.600 0.131 0.000 0.995 105 E CA 0.698 57.211 56.400 0.188 0.000 0.825 105 E CB -0.153 29.678 29.700 0.218 0.000 0.777 105 E HN 0.147 nan 8.360 nan 0.000 0.459 106 L N 1.334 122.658 121.223 0.168 0.000 2.127 106 L HA -0.233 4.040 4.340 -0.112 0.000 0.211 106 L C 2.698 179.608 176.870 0.066 0.000 1.089 106 L CA 1.318 56.208 54.840 0.083 0.000 0.757 106 L CB -0.393 41.730 42.059 0.108 0.000 0.899 106 L HN 0.360 nan 8.230 nan 0.000 0.434 107 H N 0.577 119.660 119.070 0.022 0.000 2.253 107 H HA -0.212 4.276 4.556 -0.114 0.000 0.296 107 H C 2.303 177.628 175.328 -0.005 0.000 1.074 107 H CA 2.279 58.332 56.048 0.009 0.000 1.263 107 H CB -0.400 29.374 29.762 0.019 0.000 1.363 107 H HN 0.337 nan 8.280 nan 0.000 0.489 108 L N 0.254 121.625 121.223 0.247 0.000 2.187 108 L HA -0.191 4.082 4.340 -0.112 0.000 0.213 108 L C 2.602 179.503 176.870 0.051 0.000 1.100 108 L CA 0.350 55.271 54.840 0.135 0.000 0.765 108 L CB -0.336 41.773 42.059 0.083 0.000 0.904 108 L HN 0.189 nan 8.230 nan 0.000 0.437 109 L N -0.280 120.943 121.223 0.000 0.000 2.549 109 L HA -0.122 4.151 4.340 -0.112 0.000 0.229 109 L C 1.798 178.623 176.870 -0.074 0.000 1.158 109 L CA 1.494 56.275 54.840 -0.099 0.000 0.842 109 L CB -0.679 41.269 42.059 -0.185 0.000 0.952 109 L HN 0.319 nan 8.230 nan 0.000 0.452 110 N N -1.823 116.855 118.700 -0.036 0.000 2.382 110 N HA 0.089 4.762 4.740 -0.112 0.000 0.200 110 N C 0.385 175.883 175.510 -0.019 0.000 1.122 110 N CA -0.030 52.992 53.050 -0.048 0.000 0.870 110 N CB 0.258 38.695 38.487 -0.083 0.000 1.176 110 N HN 0.431 nan 8.380 nan 0.000 0.474 114 G N -0.230 108.562 108.800 -0.014 0.000 2.759 114 G HA2 0.079 3.972 3.960 -0.112 0.000 0.208 114 G HA3 0.079 3.972 3.960 -0.112 0.000 0.208 114 G C 1.043 175.942 174.900 -0.003 0.000 1.076 114 G CA -0.054 45.042 45.100 -0.007 0.000 0.789 114 G HN 0.006 nan 8.290 nan 0.000 0.546 115 K N 0.998 121.397 120.400 -0.002 0.000 2.469 115 K HA 0.102 4.355 4.320 -0.112 0.000 0.201 115 K C 0.049 176.648 176.600 -0.003 0.000 1.028 115 K CA -0.141 56.147 56.287 0.001 0.000 1.170 115 K CB 0.290 32.792 32.500 0.004 0.000 0.874 115 K HN 0.018 nan 8.250 nan 0.000 0.507 116 Q N 0.157 119.952 119.800 -0.008 0.000 2.430 116 Q HA -0.148 4.125 4.340 -0.112 0.000 0.365 116 Q C -0.216 175.774 176.000 -0.017 0.000 1.399 116 Q CA 0.638 56.434 55.803 -0.011 0.000 1.050 116 Q CB -2.105 26.630 28.738 -0.004 0.000 1.201 116 Q HN 0.339 nan 8.270 nan 0.000 0.320 117 V N -1.932 117.964 119.914 -0.029 0.000 3.193 117 V HA 0.708 4.761 4.120 -0.112 0.000 0.320 117 V C 0.570 176.627 176.094 -0.062 0.000 1.112 117 V CA -0.195 62.078 62.300 -0.045 0.000 1.026 117 V CB 2.032 33.827 31.823 -0.048 0.000 1.128 117 V HN 0.240 nan 8.190 nan 0.000 0.452 118 D N -0.198 120.144 120.400 -0.097 0.000 2.502 118 D HA 0.479 5.052 4.640 -0.112 0.000 0.232 118 D C 0.517 176.738 176.300 -0.131 0.000 1.137 118 D CA 0.947 54.880 54.000 -0.112 0.000 0.827 118 D CB 1.097 41.814 40.800 -0.140 0.000 1.141 118 D HN 1.092 nan 8.370 nan 0.000 0.517 119 G N 0.003 108.718 108.800 -0.143 0.000 2.673 119 G HA2 0.655 4.548 3.960 -0.112 0.000 0.292 119 G HA3 0.655 4.548 3.960 -0.112 0.000 0.292 119 G C -1.731 173.102 174.900 -0.111 0.000 1.450 119 G CA -0.658 44.360 45.100 -0.137 0.000 0.837 119 G HN 0.005 nan 8.290 nan 0.000 0.505 120 I N 0.729 121.240 120.570 -0.098 0.000 2.569 120 I HA 0.401 4.504 4.170 -0.112 0.000 0.290 120 I C -0.669 175.428 176.117 -0.034 0.000 1.088 120 I CA -0.702 60.560 61.300 -0.064 0.000 1.047 120 I CB 2.494 40.447 38.000 -0.078 0.000 1.237 120 I HN 0.227 nan 8.210 nan 0.000 0.421 121 I N 5.844 126.418 120.570 0.005 0.000 2.339 121 I HA 0.382 4.485 4.170 -0.112 0.000 0.290 121 I C -0.690 175.497 176.117 0.118 0.000 0.994 121 I CA -0.320 61.001 61.300 0.035 0.000 1.191 121 I CB 1.392 39.397 38.000 0.008 0.000 1.343 121 I HN 0.463 nan 8.210 nan 0.000 0.458 125 G N 2.289 111.027 108.800 -0.102 0.000 2.484 125 G HA2 0.078 3.971 3.960 -0.112 0.000 0.218 125 G HA3 0.078 3.971 3.960 -0.112 0.000 0.218 125 G C 0.433 175.349 174.900 0.026 0.000 1.130 125 G CA 0.269 45.372 45.100 0.005 0.000 0.784 125 G HN 0.651 nan 8.290 nan 0.000 0.543 126 N N 0.246 118.967 118.700 0.035 0.000 2.607 126 N HA 0.187 4.860 4.740 -0.112 0.000 0.271 126 N C -1.190 174.428 175.510 0.181 0.000 1.142 126 N CA -0.304 52.806 53.050 0.100 0.000 0.810 126 N CB 1.863 40.423 38.487 0.121 0.000 1.306 126 N HN -0.182 nan 8.380 nan 0.000 0.536 127 V N 3.368 123.384 119.914 0.170 0.000 2.267 127 V HA 0.133 4.186 4.120 -0.112 0.000 0.254 127 V C 1.084 177.357 176.094 0.298 0.000 1.144 127 V CA -0.478 61.990 62.300 0.280 0.000 0.992 127 V CB -0.312 31.623 31.823 0.188 0.000 1.199 127 V HN 0.639 nan 8.190 nan 0.000 0.493 128 T N 1.083 115.873 114.554 0.393 0.000 2.855 128 T HA 0.056 4.339 4.350 -0.112 0.000 0.314 128 T C 1.306 176.061 174.700 0.092 0.000 1.077 128 T CA -0.133 62.040 62.100 0.121 0.000 1.095 128 T CB 0.817 69.636 68.868 -0.082 0.000 0.987 128 T HN 0.717 nan 8.240 nan 0.000 0.546 129 E N 0.672 120.900 120.200 0.046 0.000 2.401 129 E HA -0.223 4.060 4.350 -0.112 0.000 0.199 129 E C 1.394 178.003 176.600 0.015 0.000 1.023 129 E CA 1.295 57.718 56.400 0.038 0.000 0.859 129 E CB -0.335 29.381 29.700 0.026 0.000 0.780 129 E HN 0.968 nan 8.360 nan 0.000 0.523 130 E N -0.201 119.984 120.200 -0.027 0.000 2.216 130 E HA -0.062 4.221 4.350 -0.112 0.000 0.192 130 E C 1.674 178.259 176.600 -0.026 0.000 0.973 130 E CA 0.110 56.478 56.400 -0.055 0.000 0.851 130 E CB -0.038 29.594 29.700 -0.113 0.000 0.804 130 E HN 0.494 nan 8.360 nan 0.000 0.477 131 H N -0.288 118.791 119.070 0.014 0.000 2.353 131 H HA -0.134 4.339 4.556 -0.137 0.000 0.300 131 H C 2.320 177.624 175.328 -0.040 0.000 1.090 131 H CA 1.863 57.912 56.048 0.001 0.000 1.327 131 H CB 0.225 30.031 29.762 0.074 0.000 1.383 131 H HN 0.180 nan 8.280 nan 0.000 0.508 132 V N -1.034 118.956 119.914 0.127 0.000 2.515 132 V HA -0.172 3.881 4.120 -0.112 0.000 0.250 132 V C 1.941 178.041 176.094 0.009 0.000 1.058 132 V CA 2.025 64.352 62.300 0.046 0.000 1.064 132 V CB -0.424 31.430 31.823 0.053 0.000 0.675 132 V HN 0.405 nan 8.190 nan 0.000 0.461 133 E N 0.406 120.613 120.200 0.012 0.000 2.051 133 E HA -0.217 4.066 4.350 -0.112 0.000 0.192 133 E C 2.165 178.754 176.600 -0.019 0.000 0.991 133 E CA 1.509 57.905 56.400 -0.006 0.000 0.799 133 E CB -0.097 29.598 29.700 -0.009 0.000 0.748 133 E HN 0.669 nan 8.360 nan 0.000 0.449 134 E N 0.102 120.291 120.200 -0.017 0.000 2.478 134 E HA -0.113 4.170 4.350 -0.112 0.000 0.198 134 E C 1.593 178.159 176.600 -0.057 0.000 1.046 134 E CA 0.285 56.667 56.400 -0.031 0.000 0.870 134 E CB 0.252 29.942 29.700 -0.016 0.000 0.818 134 E HN 0.248 nan 8.360 nan 0.000 0.527 135 L N 0.278 121.462 121.223 -0.064 0.000 2.556 135 L HA 0.120 4.393 4.340 -0.112 0.000 0.226 135 L C 1.591 178.411 176.870 -0.084 0.000 1.089 135 L CA 0.873 55.648 54.840 -0.109 0.000 0.864 135 L CB 0.206 42.179 42.059 -0.143 0.000 1.067 135 L HN -0.196 nan 8.230 nan 0.000 0.477 136 K N -0.352 120.015 120.400 -0.055 0.000 2.365 136 K HA -0.012 4.241 4.320 -0.112 0.000 0.199 136 K C 0.737 177.311 176.600 -0.044 0.000 1.045 136 K CA 0.717 56.977 56.287 -0.044 0.000 0.962 136 K CB 0.142 32.627 32.500 -0.026 0.000 0.759 136 K HN 0.204 nan 8.250 nan 0.000 0.469 137 K N 1.269 121.640 120.400 -0.049 0.000 2.576 137 K HA 0.071 4.324 4.320 -0.112 0.000 0.209 137 K C -0.305 176.262 176.600 -0.056 0.000 1.049 137 K CA -0.144 56.115 56.287 -0.045 0.000 1.140 137 K CB 0.962 33.438 32.500 -0.040 0.000 0.871 137 K HN 0.037 nan 8.250 nan 0.000 0.479 138 S N 0.679 116.337 115.700 -0.069 0.000 2.549 138 S HA 0.193 4.596 4.470 -0.112 0.000 0.279 138 S C -1.931 172.630 174.600 -0.065 0.000 1.321 138 S CA -0.992 57.159 58.200 -0.081 0.000 1.054 138 S CB 1.052 64.188 63.200 -0.107 0.000 0.899 138 S HN -0.033 nan 8.310 nan 0.000 0.497 139 P HA 0.158 nan 4.420 nan 0.000 0.245 139 P C -0.247 177.023 177.300 -0.050 0.000 1.206 139 P CA 0.144 63.216 63.100 -0.047 0.000 0.781 139 P CB 0.064 31.738 31.700 -0.043 0.000 0.994 140 V N -5.699 114.175 119.914 -0.066 0.000 3.007 140 V HA 0.659 4.712 4.120 -0.112 0.000 0.311 140 V C -3.068 172.969 176.094 -0.096 0.000 1.120 140 V CA -3.329 58.928 62.300 -0.072 0.000 0.980 140 V CB 1.597 33.373 31.823 -0.078 0.000 1.033 140 V HN -0.335 nan 8.190 nan 0.000 0.429 141 P HA 0.347 nan 4.420 nan 0.000 0.265 141 P C -0.774 176.414 177.300 -0.187 0.000 1.193 141 P CA 0.160 63.167 63.100 -0.156 0.000 0.765 141 P CB 0.775 32.416 31.700 -0.097 0.000 0.823 142 V N 3.925 123.693 119.914 -0.243 0.000 2.680 142 V HA 0.652 4.705 4.120 -0.112 0.000 0.309 142 V C -0.246 175.718 176.094 -0.217 0.000 1.052 142 V CA -0.745 61.439 62.300 -0.194 0.000 0.908 142 V CB 2.399 34.114 31.823 -0.180 0.000 1.001 142 V HN 0.394 nan 8.190 nan 0.000 0.431 143 V N 5.738 125.584 119.914 -0.114 0.000 2.653 143 V HA 0.513 4.566 4.120 -0.112 0.000 0.298 143 V C -0.738 175.367 176.094 0.017 0.000 1.097 143 V CA -0.327 61.928 62.300 -0.075 0.000 0.908 143 V CB 1.600 33.379 31.823 -0.074 0.000 1.024 143 V HN 0.775 nan 8.190 nan 0.000 0.435 144 L N 5.514 126.768 121.223 0.052 0.000 2.473 144 L HA 0.746 5.019 4.340 -0.112 0.000 0.268 144 L C 0.653 177.559 176.870 0.061 0.000 1.215 144 L CA 0.547 55.441 54.840 0.091 0.000 0.823 144 L CB 0.851 42.971 42.059 0.103 0.000 1.099 144 L HN 0.858 nan 8.230 nan 0.000 0.483 145 A N 2.055 124.904 122.820 0.048 0.000 2.374 145 A HA 0.667 4.920 4.320 -0.112 0.000 0.305 145 A C 0.440 178.076 177.584 0.087 0.000 1.053 145 A CA -0.110 51.956 52.037 0.048 0.000 0.726 145 A CB 1.440 20.450 19.000 0.017 0.000 1.229 145 A HN 1.196 nan 8.150 nan 0.000 0.431 146 A N 1.508 124.410 122.820 0.136 0.000 2.715 146 A HA 0.046 4.299 4.320 -0.112 0.000 0.301 146 A C 0.517 178.272 177.584 0.285 0.000 1.515 146 A CA 1.405 53.597 52.037 0.257 0.000 0.816 146 A CB -2.289 16.827 19.000 0.192 0.000 1.004 146 A HN 2.450 nan 8.150 nan 0.000 0.483 147 S N -1.863 113.954 115.700 0.196 0.000 2.626 147 S HA 0.684 5.087 4.470 -0.112 0.000 0.275 147 S C -0.297 174.358 174.600 0.092 0.000 1.175 147 S CA -0.405 57.848 58.200 0.089 0.000 0.982 147 S CB 1.081 64.279 63.200 -0.003 0.000 1.093 147 S HN 1.604 nan 8.310 nan 0.000 0.472 148 I N 0.656 121.258 120.570 0.054 0.000 3.783 148 I HA 0.785 4.888 4.170 -0.112 0.000 0.272 148 I C 1.107 177.259 176.117 0.058 0.000 1.329 148 I CA -0.491 60.853 61.300 0.074 0.000 0.887 148 I CB 0.113 38.156 38.000 0.070 0.000 1.596 148 I HN 0.970 nan 8.210 nan 0.000 0.712 149 E N -1.749 118.487 120.200 0.061 0.000 3.027 149 E HA 0.217 4.500 4.350 -0.112 0.000 0.221 149 E C 0.621 177.255 176.600 0.057 0.000 1.070 149 E CA 0.419 56.860 56.400 0.067 0.000 1.705 149 E CB 0.624 30.371 29.700 0.078 0.000 1.998 149 E HN 0.576 nan 8.360 nan 0.000 0.976 150 S N -0.924 114.807 115.700 0.052 0.000 2.541 150 S HA -0.150 4.253 4.470 -0.112 0.000 0.262 150 S C 0.981 175.609 174.600 0.048 0.000 1.321 150 S CA 1.197 59.425 58.200 0.047 0.000 1.243 150 S CB -1.611 61.615 63.200 0.045 0.000 1.531 150 S HN 0.505 nan 8.310 nan 0.000 0.656 151 T N 0.700 115.283 114.554 0.049 0.000 3.014 151 T HA 0.178 4.461 4.350 -0.112 0.000 0.250 151 T C 0.678 175.402 174.700 0.040 0.000 1.060 151 T CA 0.458 62.583 62.100 0.043 0.000 1.040 151 T CB -0.246 68.647 68.868 0.042 0.000 0.971 151 T HN 0.509 nan 8.240 nan 0.000 0.497 152 N N 1.993 120.719 118.700 0.044 0.000 2.678 152 N HA -0.251 4.422 4.740 -0.112 0.000 0.249 152 N C 1.025 176.559 175.510 0.039 0.000 1.119 152 N CA 1.295 54.372 53.050 0.044 0.000 0.718 152 N CB -1.213 37.300 38.487 0.043 0.000 1.060 152 N HN 0.776 nan 8.380 nan 0.000 0.552 153 Q N -0.888 118.932 119.800 0.034 0.000 2.423 153 Q HA 0.196 4.469 4.340 -0.112 0.000 0.231 153 Q C 0.950 176.960 176.000 0.017 0.000 0.894 153 Q CA 0.220 56.040 55.803 0.027 0.000 0.938 153 Q CB 0.355 29.106 28.738 0.022 0.000 1.079 153 Q HN 0.694 nan 8.270 nan 0.000 0.552 154 I N 0.074 120.650 120.570 0.009 0.000 2.396 154 I HA 0.496 4.599 4.170 -0.112 0.000 0.292 154 I C -2.548 173.559 176.117 -0.016 0.000 0.999 154 I CA -2.889 58.398 61.300 -0.022 0.000 1.310 154 I CB 0.749 38.733 38.000 -0.026 0.000 1.404 154 I HN -0.245 nan 8.210 nan 0.000 0.496 155 P HA -0.008 nan 4.420 nan 0.000 0.261 155 P C -0.839 176.460 177.300 -0.001 0.000 1.165 155 P CA 0.481 63.557 63.100 -0.040 0.000 0.759 155 P CB 0.416 31.990 31.700 -0.210 0.000 0.772 156 S N 1.499 117.225 115.700 0.043 0.000 2.547 156 S HA 0.591 4.994 4.470 -0.112 0.000 0.270 156 S C -1.276 173.365 174.600 0.068 0.000 1.150 156 S CA -0.860 57.375 58.200 0.058 0.000 0.850 156 S CB 1.607 64.850 63.200 0.072 0.000 1.118 156 S HN 0.312 nan 8.310 nan 0.000 0.461 157 V N 2.480 122.435 119.914 0.068 0.000 2.482 157 V HA 0.881 4.934 4.120 -0.112 0.000 0.295 157 V C -0.281 175.856 176.094 0.072 0.000 1.026 157 V CA 0.886 63.223 62.300 0.062 0.000 0.856 157 V CB 0.920 32.772 31.823 0.048 0.000 1.001 157 V HN 1.645 nan 8.190 nan 0.000 0.424 158 T N 4.752 119.345 114.554 0.065 0.000 2.587 158 T HA 0.671 4.954 4.350 -0.112 0.000 0.282 158 T C -0.246 174.427 174.700 -0.045 0.000 1.018 158 T CA -0.172 61.959 62.100 0.053 0.000 1.120 158 T CB 1.245 70.218 68.868 0.175 0.000 1.538 158 T HN 1.334 nan 8.240 nan 0.000 0.480 159 I N -1.707 118.723 120.570 -0.232 0.000 3.170 159 I HA 0.720 4.823 4.170 -0.112 0.000 0.312 159 I C -1.141 174.792 176.117 -0.307 0.000 1.085 159 I CA -0.989 60.168 61.300 -0.238 0.000 0.999 159 I CB 1.984 39.816 38.000 -0.280 0.000 1.233 159 I HN 0.511 nan 8.210 nan 0.000 0.467 160 D N 1.720 122.025 120.400 -0.158 0.000 2.508 160 D HA 0.155 4.728 4.640 -0.112 0.000 0.224 160 D C 0.670 176.882 176.300 -0.147 0.000 1.171 160 D CA 0.116 54.063 54.000 -0.087 0.000 1.006 160 D CB -0.250 40.557 40.800 0.012 0.000 1.073 160 D HN 0.543 nan 8.370 nan 0.000 0.513 161 Y N 0.920 121.243 120.300 0.039 0.000 2.241 161 Y HA -0.193 4.288 4.550 -0.114 0.000 0.286 161 Y C 2.335 178.278 175.900 0.072 0.000 1.166 161 Y CA 1.069 59.228 58.100 0.098 0.000 1.203 161 Y CB 0.085 38.585 38.460 0.066 0.000 0.977 161 Y HN 0.372 nan 8.280 nan 0.000 0.529 162 E N 0.212 120.520 120.200 0.180 0.000 2.047 162 E HA -0.203 4.080 4.350 -0.112 0.000 0.191 162 E C 2.043 178.701 176.600 0.097 0.000 0.987 162 E CA 1.005 57.480 56.400 0.125 0.000 0.799 162 E CB -0.025 29.727 29.700 0.086 0.000 0.752 162 E HN 0.402 nan 8.360 nan 0.000 0.449 163 Q N 0.147 119.962 119.800 0.024 0.000 2.119 163 Q HA -0.034 4.239 4.340 -0.112 0.000 0.201 163 Q C 2.008 178.023 176.000 0.026 0.000 0.972 163 Q CA 1.278 57.102 55.803 0.034 0.000 0.847 163 Q CB -0.395 28.390 28.738 0.078 0.000 0.903 163 Q HN 0.311 nan 8.270 nan 0.000 0.433 164 A N 0.773 123.417 122.820 -0.294 0.000 1.883 164 A HA -0.179 4.074 4.320 -0.112 0.000 0.217 164 A C 2.288 179.885 177.584 0.022 0.000 1.186 164 A CA 2.301 54.100 52.037 -0.396 0.000 0.624 164 A CB -0.848 17.929 19.000 -0.371 0.000 0.822 164 A HN 0.400 nan 8.150 nan 0.000 0.444 165 A N -1.564 121.373 122.820 0.195 0.000 1.933 165 A HA -0.028 4.225 4.320 -0.112 0.000 0.218 165 A C 2.055 179.569 177.584 -0.118 0.000 1.175 165 A CA 1.602 53.699 52.037 0.101 0.000 0.628 165 A CB -0.688 18.450 19.000 0.230 0.000 0.814 165 A HN 0.696 nan 8.150 nan 0.000 0.444 166 F N 1.312 121.199 119.950 -0.104 0.000 2.134 166 F HA -0.172 4.288 4.527 -0.112 0.000 0.299 166 F C 1.750 177.488 175.800 -0.103 0.000 1.097 166 F CA 2.040 59.981 58.000 -0.099 0.000 1.264 166 F CB -0.142 38.836 39.000 -0.038 0.000 1.001 166 F HN 0.236 nan 8.300 nan 0.000 0.479 167 D N 0.597 121.125 120.400 0.213 0.000 2.117 167 D HA -0.158 4.415 4.640 -0.112 0.000 0.197 167 D C 2.429 178.682 176.300 -0.078 0.000 0.987 167 D CA 1.451 55.529 54.000 0.131 0.000 0.829 167 D CB -0.826 40.096 40.800 0.203 0.000 0.961 167 D HN 0.385 nan 8.370 nan 0.000 0.460 168 A N 0.976 123.669 122.820 -0.212 0.000 1.851 168 A HA -0.184 4.069 4.320 -0.112 0.000 0.216 168 A C 2.442 179.835 177.584 -0.319 0.000 1.195 168 A CA 2.274 54.114 52.037 -0.328 0.000 0.622 168 A CB -1.117 17.495 19.000 -0.648 0.000 0.831 168 A HN 0.220 nan 8.150 nan 0.000 0.444 169 V N -0.881 118.759 119.914 -0.456 0.000 2.759 169 V HA -0.195 3.858 4.120 -0.112 0.000 0.256 169 V C 2.139 178.076 176.094 -0.262 0.000 1.080 169 V CA 2.542 64.663 62.300 -0.299 0.000 1.101 169 V CB -0.618 31.040 31.823 -0.275 0.000 0.698 169 V HN 0.560 nan 8.190 nan 0.000 0.477 170 Q N 0.945 120.546 119.800 -0.333 0.000 2.083 170 Q HA -0.113 4.160 4.340 -0.112 0.000 0.198 170 Q C 2.634 178.582 176.000 -0.087 0.000 0.969 170 Q CA 2.050 57.690 55.803 -0.272 0.000 0.838 170 Q CB -0.449 28.113 28.738 -0.292 0.000 0.900 170 Q HN 0.905 nan 8.270 nan 0.000 0.436 171 S N -0.133 115.555 115.700 -0.019 0.000 2.419 171 S HA -0.102 4.301 4.470 -0.112 0.000 0.235 171 S C 2.009 176.663 174.600 0.091 0.000 1.019 171 S CA 0.794 59.050 58.200 0.092 0.000 0.982 171 S CB -0.264 63.086 63.200 0.251 0.000 0.789 171 S HN 0.329 nan 8.310 nan 0.000 0.490 172 L N 0.319 121.573 121.223 0.053 0.000 2.095 172 L HA 0.154 4.427 4.340 -0.112 0.000 0.204 172 L C 2.594 179.556 176.870 0.154 0.000 1.080 172 L CA 1.012 55.915 54.840 0.104 0.000 0.759 172 L CB -0.451 41.607 42.059 -0.001 0.000 0.914 172 L HN 0.294 nan 8.230 nan 0.000 0.439 173 I N 0.076 120.677 120.570 0.052 0.000 2.361 173 I HA -0.278 3.825 4.170 -0.112 0.000 0.251 173 I C 1.603 177.737 176.117 0.027 0.000 1.133 173 I CA 1.116 62.437 61.300 0.034 0.000 1.413 173 I CB -0.305 37.668 38.000 -0.045 0.000 1.073 173 I HN 0.257 nan 8.210 nan 0.000 0.424 174 D N 0.053 120.466 120.400 0.021 0.000 2.348 174 D HA -0.051 4.522 4.640 -0.112 0.000 0.216 174 D C 1.908 178.217 176.300 0.016 0.000 0.970 174 D CA 0.716 54.722 54.000 0.011 0.000 0.889 174 D CB 0.129 40.933 40.800 0.007 0.000 0.912 174 D HN 0.121 nan 8.370 nan 0.000 0.524 175 S N -1.106 114.625 115.700 0.053 0.000 2.556 175 S HA 0.309 4.712 4.470 -0.112 0.000 0.216 175 S C 1.470 176.043 174.600 -0.045 0.000 0.970 175 S CA 0.411 58.634 58.200 0.039 0.000 0.912 175 S CB 0.908 64.193 63.200 0.142 0.000 0.790 175 S HN 0.393 nan 8.310 nan 0.000 0.504 176 G N 1.530 110.308 108.800 -0.037 0.000 2.144 176 G HA2 -0.182 3.711 3.960 -0.112 0.000 0.218 176 G HA3 -0.182 3.711 3.960 -0.112 0.000 0.218 176 G C -0.132 174.688 174.900 -0.133 0.000 0.988 176 G CA -0.461 44.584 45.100 -0.092 0.000 0.659 176 G HN 0.535 nan 8.290 nan 0.000 0.522 177 H N 0.143 119.221 119.070 0.013 0.000 2.615 177 H HA 0.406 4.895 4.556 -0.111 0.000 0.363 177 H C 1.104 176.449 175.328 0.028 0.000 1.148 177 H CA 0.697 56.761 56.048 0.027 0.000 1.401 177 H CB 1.286 31.070 29.762 0.036 0.000 1.461 177 H HN 0.333 nan 8.280 nan 0.000 0.588 178 K N 1.048 121.548 120.400 0.166 0.000 2.504 178 K HA 0.077 4.330 4.320 -0.112 0.000 0.203 178 K C -0.184 176.517 176.600 0.168 0.000 1.350 178 K CA -0.000 56.358 56.287 0.118 0.000 0.953 178 K CB 0.633 33.177 32.500 0.073 0.000 1.243 178 K HN 0.316 nan 8.250 nan 0.000 0.534 179 N N 1.832 120.666 118.700 0.225 0.000 2.678 179 N HA 0.310 4.983 4.740 -0.112 0.000 0.231 179 N C -1.256 174.413 175.510 0.265 0.000 1.038 179 N CA 0.016 53.274 53.050 0.345 0.000 0.932 179 N CB 0.534 39.211 38.487 0.317 0.000 1.176 179 N HN 0.084 nan 8.380 nan 0.000 0.511 180 I N 0.803 121.561 120.570 0.312 0.000 2.433 180 I HA 0.648 4.751 4.170 -0.112 0.000 0.292 180 I C 0.184 176.502 176.117 0.336 0.000 1.001 180 I CA -1.070 60.361 61.300 0.219 0.000 1.119 180 I CB 1.772 39.899 38.000 0.212 0.000 1.289 180 I HN 0.274 nan 8.210 nan 0.000 0.438 181 A N 6.083 128.966 122.820 0.104 0.000 2.269 181 A HA 0.790 5.043 4.320 -0.112 0.000 0.327 181 A C -1.278 176.391 177.584 0.142 0.000 1.112 181 A CA -0.450 51.616 52.037 0.048 0.000 0.865 181 A CB 1.267 20.115 19.000 -0.255 0.000 1.227 181 A HN 0.695 nan 8.150 nan 0.000 0.498 182 F N 1.079 120.858 119.950 -0.285 0.000 2.579 182 F HA 0.545 5.004 4.527 -0.113 0.000 0.325 182 F C -1.269 174.331 175.800 -0.334 0.000 1.162 182 F CA -0.751 56.990 58.000 -0.433 0.000 0.946 182 F CB 1.726 40.074 39.000 -1.088 0.000 1.211 182 F HN 0.300 nan 8.300 nan 0.000 0.447 183 V N 5.698 125.184 119.914 -0.714 0.000 2.294 183 V HA 0.281 4.334 4.120 -0.112 0.000 0.272 183 V C 0.109 175.577 176.094 -1.044 0.000 1.027 183 V CA -0.298 61.564 62.300 -0.730 0.000 0.823 183 V CB 0.807 32.388 31.823 -0.405 0.000 1.030 183 V HN 0.798 nan 8.190 nan 0.000 0.457 184 S N 3.755 118.699 115.700 -1.260 0.000 2.693 184 S HA 0.774 5.177 4.470 -0.112 0.000 0.276 184 S C 0.612 174.905 174.600 -0.512 0.000 1.192 184 S CA 0.161 57.770 58.200 -0.984 0.000 0.994 184 S CB 1.520 64.183 63.200 -0.894 0.000 1.012 184 S HN 0.881 nan 8.310 nan 0.000 0.550 185 G N 0.392 108.989 108.800 -0.339 0.000 2.543 185 G HA2 0.405 4.298 3.960 -0.112 0.000 0.290 185 G HA3 0.405 4.298 3.960 -0.112 0.000 0.290 185 G C -0.598 174.046 174.900 -0.427 0.000 1.310 185 G CA -0.606 44.177 45.100 -0.529 0.000 1.025 185 G HN 0.781 nan 8.290 nan 0.000 0.502 186 T N 1.339 115.572 114.554 -0.535 0.000 2.666 186 T HA -0.044 4.239 4.350 -0.112 0.000 0.265 186 T C 1.716 176.351 174.700 -0.107 0.000 1.009 186 T CA 0.076 62.012 62.100 -0.273 0.000 1.238 186 T CB 0.136 68.859 68.868 -0.242 0.000 0.969 186 T HN 0.344 nan 8.240 nan 0.000 0.515 187 L N 1.812 122.989 121.223 -0.076 0.000 2.447 187 L HA -0.131 4.142 4.340 -0.112 0.000 0.225 187 L C 2.446 179.368 176.870 0.087 0.000 1.148 187 L CA 0.893 55.748 54.840 0.025 0.000 0.808 187 L CB -0.510 41.550 42.059 0.002 0.000 0.928 187 L HN 0.540 nan 8.230 nan 0.000 0.448 188 E N 0.504 120.723 120.200 0.032 0.000 2.072 188 E HA -0.094 4.189 4.350 -0.112 0.000 0.191 188 E C 0.570 177.270 176.600 0.167 0.000 0.985 188 E CA 0.559 56.984 56.400 0.042 0.000 0.801 188 E CB -0.285 29.418 29.700 0.005 0.000 0.750 188 E HN 0.570 nan 8.360 nan 0.000 0.452 189 E N 2.789 123.076 120.200 0.144 0.000 2.415 189 E HA -0.025 4.258 4.350 -0.112 0.000 0.263 189 E C -1.509 175.166 176.600 0.125 0.000 0.995 189 E CA -1.184 55.298 56.400 0.137 0.000 0.915 189 E CB 0.730 30.491 29.700 0.102 0.000 0.951 189 E HN 0.008 nan 8.360 nan 0.000 0.449 190 P HA -0.213 nan 4.420 nan 0.000 0.218 190 P C 1.375 178.495 177.300 -0.299 0.000 1.148 190 P CA 0.945 63.877 63.100 -0.280 0.000 0.822 190 P CB 0.124 31.762 31.700 -0.103 0.000 0.784 191 I N 0.191 120.644 120.570 -0.196 0.000 2.399 191 I HA -0.252 3.851 4.170 -0.112 0.000 0.254 191 I C 1.542 177.534 176.117 -0.209 0.000 1.146 191 I CA 1.615 62.738 61.300 -0.295 0.000 1.412 191 I CB -0.874 36.931 38.000 -0.326 0.000 1.076 191 I HN -0.074 nan 8.210 nan 0.000 0.432 192 N N -1.337 117.304 118.700 -0.097 0.000 2.517 192 N HA -0.071 4.602 4.740 -0.112 0.000 0.202 192 N C 1.866 177.410 175.510 0.056 0.000 1.042 192 N CA 0.711 53.775 53.050 0.023 0.000 0.952 192 N CB -0.493 38.040 38.487 0.076 0.000 1.211 192 N HN 0.479 nan 8.380 nan 0.000 0.458 193 H N 0.752 119.857 119.070 0.059 0.000 2.421 193 H HA 0.142 4.630 4.556 -0.114 0.000 0.298 193 H C 1.490 176.857 175.328 0.065 0.000 1.087 193 H CA 1.515 57.605 56.048 0.070 0.000 1.330 193 H CB -0.016 29.774 29.762 0.047 0.000 1.388 193 H HN 0.222 nan 8.280 nan 0.000 0.526 194 A N 0.782 123.266 122.820 -0.559 0.000 2.081 194 A HA 0.074 4.327 4.320 -0.112 0.000 0.214 194 A C 1.922 179.450 177.584 -0.093 0.000 1.158 194 A CA 0.381 52.243 52.037 -0.292 0.000 0.724 194 A CB 0.242 19.006 19.000 -0.393 0.000 0.826 194 A HN 0.199 nan 8.150 nan 0.000 0.463 195 K N -0.364 119.986 120.400 -0.083 0.000 2.448 195 K HA 0.246 4.499 4.320 -0.112 0.000 0.220 195 K C 1.598 178.226 176.600 0.048 0.000 1.259 195 K CA 0.751 57.044 56.287 0.010 0.000 0.810 195 K CB -0.814 31.706 32.500 0.033 0.000 1.540 195 K HN 0.242 nan 8.250 nan 0.000 0.434 196 K N 1.241 121.656 120.400 0.025 0.000 2.020 196 K HA -0.094 4.159 4.320 -0.112 0.000 0.212 196 K C 2.082 178.622 176.600 -0.100 0.000 1.050 196 K CA 1.521 57.816 56.287 0.014 0.000 0.929 196 K CB -0.455 32.052 32.500 0.012 0.000 0.714 196 K HN -0.086 nan 8.250 nan 0.000 0.443 197 V N 1.328 121.231 119.914 -0.017 0.000 2.515 197 V HA -0.248 3.805 4.120 -0.112 0.000 0.250 197 V C 1.975 178.151 176.094 0.136 0.000 1.058 197 V CA 1.737 64.062 62.300 0.041 0.000 1.064 197 V CB -0.184 31.813 31.823 0.290 0.000 0.675 197 V HN 0.213 nan 8.190 nan 0.000 0.461 198 K N 0.550 121.014 120.400 0.108 0.000 1.991 198 K HA -0.098 4.155 4.320 -0.112 0.000 0.212 198 K C 2.073 178.739 176.600 0.110 0.000 1.049 198 K CA 1.862 58.212 56.287 0.106 0.000 0.932 198 K CB -1.278 31.271 32.500 0.082 0.000 0.717 198 K HN 0.524 nan 8.250 nan 0.000 0.441 199 G N -0.677 108.191 108.800 0.115 0.000 2.450 199 G HA2 -0.310 3.583 3.960 -0.112 0.000 0.220 199 G HA3 -0.310 3.583 3.960 -0.112 0.000 0.220 199 G C 1.560 176.523 174.900 0.106 0.000 1.130 199 G CA 1.131 46.331 45.100 0.168 0.000 0.760 199 G HN 0.462 nan 8.290 nan 0.000 0.557 200 Y N 1.438 121.680 120.300 -0.096 0.000 2.145 200 Y HA -0.102 4.381 4.550 -0.112 0.000 0.286 200 Y C 2.781 178.644 175.900 -0.062 0.000 1.145 200 Y CA 2.250 60.253 58.100 -0.162 0.000 1.148 200 Y CB -0.048 38.211 38.460 -0.335 0.000 0.981 200 Y HN 0.123 nan 8.280 nan 0.000 0.507 201 K N 0.013 120.315 120.400 -0.164 0.000 2.103 201 K HA -0.159 4.094 4.320 -0.112 0.000 0.204 201 K C 2.283 178.814 176.600 -0.116 0.000 1.052 201 K CA 1.232 57.395 56.287 -0.206 0.000 0.945 201 K CB -0.241 32.270 32.500 0.019 0.000 0.722 201 K HN 0.266 nan 8.250 nan 0.000 0.443 202 R N 1.249 121.763 120.500 0.024 0.000 2.097 202 R HA -0.198 4.075 4.340 -0.112 0.000 0.236 202 R C 2.270 178.642 176.300 0.120 0.000 1.135 202 R CA 1.845 58.034 56.100 0.148 0.000 0.934 202 R CB -0.430 30.057 30.300 0.312 0.000 0.846 202 R HN 0.215 nan 8.270 nan 0.000 0.431 203 A N 0.340 123.101 122.820 -0.099 0.000 1.986 203 A HA -0.178 4.075 4.320 -0.112 0.000 0.220 203 A C 1.990 179.387 177.584 -0.311 0.000 1.171 203 A CA 1.308 52.995 52.037 -0.584 0.000 0.640 203 A CB -0.471 17.920 19.000 -1.015 0.000 0.811 203 A HN 0.332 nan 8.150 nan 0.000 0.451 204 L N -0.198 120.861 121.223 -0.273 0.000 2.034 204 L HA -0.073 4.200 4.340 -0.112 0.000 0.203 204 L C 3.016 179.821 176.870 -0.108 0.000 1.074 204 L CA 2.596 57.307 54.840 -0.214 0.000 0.748 204 L CB -1.083 40.790 42.059 -0.310 0.000 0.905 204 L HN 0.602 nan 8.230 nan 0.000 0.439 205 T N -3.844 110.664 114.554 -0.076 0.000 2.881 205 T HA -0.178 4.105 4.350 -0.112 0.000 0.270 205 T C 1.574 176.276 174.700 0.003 0.000 1.068 205 T CA 1.271 63.356 62.100 -0.025 0.000 1.131 205 T CB -0.380 68.485 68.868 -0.004 0.000 0.871 205 T HN 0.370 nan 8.240 nan 0.000 0.479 206 E N 0.642 120.856 120.200 0.024 0.000 2.481 206 E HA 0.104 4.387 4.350 -0.112 0.000 0.195 206 E C 1.175 177.792 176.600 0.027 0.000 1.047 206 E CA 0.260 56.696 56.400 0.059 0.000 0.867 206 E CB 0.188 29.986 29.700 0.163 0.000 0.858 206 E HN 0.500 nan 8.360 nan 0.000 0.513 207 S N -1.154 114.540 115.700 -0.012 0.000 2.629 207 S HA 0.224 4.627 4.470 -0.112 0.000 0.236 207 S C 1.037 175.628 174.600 -0.014 0.000 1.010 207 S CA 0.327 58.518 58.200 -0.016 0.000 0.981 207 S CB 1.479 64.654 63.200 -0.042 0.000 0.919 207 S HN 0.416 nan 8.310 nan 0.000 0.514 208 G N 1.669 110.460 108.800 -0.014 0.000 2.176 208 G HA2 -0.219 3.674 3.960 -0.112 0.000 0.253 208 G HA3 -0.219 3.674 3.960 -0.112 0.000 0.253 208 G C 0.018 174.909 174.900 -0.016 0.000 0.979 208 G CA -0.195 44.898 45.100 -0.011 0.000 0.641 208 G HN 0.449 nan 8.290 nan 0.000 0.530 209 L N 2.614 123.821 121.223 -0.027 0.000 2.397 209 L HA 0.375 4.648 4.340 -0.112 0.000 0.271 209 L C -1.012 175.836 176.870 -0.036 0.000 1.148 209 L CA -1.784 53.041 54.840 -0.026 0.000 0.825 209 L CB 0.570 42.609 42.059 -0.033 0.000 1.117 209 L HN 0.046 nan 8.230 nan 0.000 0.456 210 P HA 0.128 nan 4.420 nan 0.000 0.274 210 P C -0.905 176.365 177.300 -0.051 0.000 1.246 210 P CA -0.315 62.760 63.100 -0.042 0.000 0.795 210 P CB 1.388 33.058 31.700 -0.051 0.000 1.006 211 V N 3.247 123.137 119.914 -0.039 0.000 2.417 211 V HA 0.386 4.439 4.120 -0.112 0.000 0.291 211 V C 0.508 176.593 176.094 -0.015 0.000 1.024 211 V CA -0.549 61.748 62.300 -0.006 0.000 0.861 211 V CB 1.294 33.129 31.823 0.020 0.000 0.985 211 V HN 0.477 nan 8.190 nan 0.000 0.436 212 R N 2.869 123.353 120.500 -0.026 0.000 2.439 212 R HA 0.350 4.623 4.340 -0.112 0.000 0.310 212 R C 0.083 176.398 176.300 0.024 0.000 0.955 212 R CA -0.615 55.423 56.100 -0.104 0.000 0.853 212 R CB 1.884 31.934 30.300 -0.417 0.000 1.171 212 R HN 0.689 nan 8.270 nan 0.000 0.449 213 D N 0.746 121.167 120.400 0.034 0.000 2.149 213 D HA -0.167 4.406 4.640 -0.112 0.000 0.198 213 D C 1.397 177.750 176.300 0.088 0.000 0.990 213 D CA 1.458 55.501 54.000 0.071 0.000 0.839 213 D CB 0.228 41.053 40.800 0.042 0.000 0.948 213 D HN 0.343 nan 8.370 nan 0.000 0.460 214 S N -0.324 115.420 115.700 0.073 0.000 2.374 214 S HA -0.194 4.209 4.470 -0.112 0.000 0.227 214 S C 1.694 176.452 174.600 0.262 0.000 1.037 214 S CA 0.766 59.042 58.200 0.126 0.000 1.024 214 S CB -0.338 62.929 63.200 0.112 0.000 0.861 214 S HN 0.212 nan 8.310 nan 0.000 0.456 215 Y N 0.956 121.292 120.300 0.061 0.000 2.651 215 Y HA 0.182 4.665 4.550 -0.112 0.000 0.296 215 Y C 0.752 176.654 175.900 0.004 0.000 1.150 215 Y CA -0.188 57.953 58.100 0.069 0.000 1.348 215 Y CB -0.564 37.998 38.460 0.170 0.000 0.983 215 Y HN 0.250 nan 8.280 nan 0.000 0.555 216 I N 0.936 121.588 120.570 0.137 0.000 2.377 216 I HA 0.177 4.280 4.170 -0.112 0.000 0.282 216 I C -0.695 175.356 176.117 -0.110 0.000 1.091 216 I CA -0.466 60.825 61.300 -0.015 0.000 1.207 216 I CB 0.442 38.501 38.000 0.098 0.000 1.429 216 I HN -0.375 nan 8.210 nan 0.000 0.491 217 V N 5.184 124.969 119.914 -0.216 0.000 2.481 217 V HA 0.242 4.295 4.120 -0.112 0.000 0.286 217 V C 0.369 176.282 176.094 -0.301 0.000 1.042 217 V CA -0.579 61.594 62.300 -0.212 0.000 0.928 217 V CB 1.810 33.518 31.823 -0.192 0.000 0.986 217 V HN 0.651 nan 8.190 nan 0.000 0.462 218 E N 2.040 122.101 120.200 -0.232 0.000 2.318 218 E HA 0.652 4.934 4.350 -0.112 0.000 0.265 218 E C 0.138 176.582 176.600 -0.259 0.000 1.069 218 E CA 0.006 56.250 56.400 -0.260 0.000 0.893 218 E CB 1.608 31.194 29.700 -0.191 0.000 1.076 218 E HN 0.867 nan 8.360 nan 0.000 0.414 219 G N 0.980 109.596 108.800 -0.306 0.000 2.827 219 G HA2 0.286 4.179 3.960 -0.112 0.000 0.296 219 G HA3 0.286 4.179 3.960 -0.112 0.000 0.296 219 G C -1.283 173.407 174.900 -0.349 0.000 1.362 219 G CA -0.394 44.537 45.100 -0.281 0.000 0.809 219 G HN 0.643 nan 8.290 nan 0.000 0.522 220 D N -2.580 117.635 120.400 -0.308 0.000 2.819 220 D HA 0.158 4.731 4.640 -0.112 0.000 0.326 220 D C 0.134 176.286 176.300 -0.246 0.000 1.408 220 D CA -0.875 52.915 54.000 -0.350 0.000 0.811 220 D CB -0.809 39.886 40.800 -0.176 0.000 1.148 220 D HN 0.662 nan 8.370 nan 0.000 0.457 221 Y N -0.697 119.553 120.300 -0.083 0.000 4.881 221 Y HA -0.326 4.156 4.550 -0.113 0.000 0.241 221 Y C 0.589 176.469 175.900 -0.033 0.000 0.985 221 Y CA 0.765 58.825 58.100 -0.068 0.000 1.976 221 Y CB -2.078 36.358 38.460 -0.040 0.000 1.528 221 Y HN 0.366 nan 8.280 nan 0.000 0.581 222 T N -2.949 111.654 114.554 0.082 0.000 2.907 222 T HA 0.327 4.610 4.350 -0.112 0.000 0.284 222 T C 0.547 175.296 174.700 0.082 0.000 1.004 222 T CA -0.178 61.977 62.100 0.092 0.000 1.063 222 T CB 1.844 70.750 68.868 0.063 0.000 0.992 222 T HN 0.228 nan 8.240 nan 0.000 0.483 223 Y N 2.247 122.550 120.300 0.004 0.000 2.040 223 Y HA -0.258 4.224 4.550 -0.112 0.000 0.275 223 Y C 2.035 177.931 175.900 -0.007 0.000 1.171 223 Y CA 2.399 60.498 58.100 -0.002 0.000 1.123 223 Y CB -0.608 37.863 38.460 0.018 0.000 0.963 223 Y HN 0.762 nan 8.280 nan 0.000 0.493 224 D N -0.337 120.093 120.400 0.050 0.000 2.158 224 D HA -0.203 4.370 4.640 -0.112 0.000 0.197 224 D C 2.398 178.619 176.300 -0.131 0.000 0.995 224 D CA 1.879 55.836 54.000 -0.073 0.000 0.846 224 D CB -0.480 40.355 40.800 0.057 0.000 0.941 224 D HN 0.569 nan 8.370 nan 0.000 0.456 225 S N 0.175 115.817 115.700 -0.096 0.000 2.419 225 S HA -0.089 4.314 4.470 -0.112 0.000 0.233 225 S C 2.157 176.658 174.600 -0.165 0.000 1.016 225 S CA 1.322 59.449 58.200 -0.121 0.000 0.974 225 S CB -0.622 62.506 63.200 -0.120 0.000 0.786 225 S HN 0.266 nan 8.310 nan 0.000 0.492 226 G N 2.166 110.845 108.800 -0.202 0.000 2.394 226 G HA2 0.027 3.920 3.960 -0.112 0.000 0.214 226 G HA3 0.027 3.920 3.960 -0.112 0.000 0.214 226 G C 1.408 176.165 174.900 -0.238 0.000 1.176 226 G CA 0.734 45.699 45.100 -0.226 0.000 0.786 226 G HN 0.455 nan 8.290 nan 0.000 0.533 227 I N 1.312 121.698 120.570 -0.307 0.000 2.118 227 I HA -0.152 3.951 4.170 -0.112 0.000 0.241 227 I C 2.660 178.686 176.117 -0.151 0.000 1.070 227 I CA 1.317 62.474 61.300 -0.238 0.000 1.327 227 I CB -0.898 36.962 38.000 -0.232 0.000 1.034 227 I HN 0.194 nan 8.210 nan 0.000 0.405 228 E N 0.780 120.898 120.200 -0.137 0.000 2.160 228 E HA -0.189 4.094 4.350 -0.112 0.000 0.195 228 E C 2.251 178.785 176.600 -0.110 0.000 0.991 228 E CA 1.467 57.804 56.400 -0.105 0.000 0.810 228 E CB -0.201 29.442 29.700 -0.095 0.000 0.742 228 E HN 0.542 nan 8.360 nan 0.000 0.466 229 A N 0.810 123.548 122.820 -0.137 0.000 1.929 229 A HA -0.098 4.155 4.320 -0.112 0.000 0.216 229 A C 2.547 180.055 177.584 -0.126 0.000 1.176 229 A CA 1.343 53.294 52.037 -0.143 0.000 0.628 229 A CB -0.478 18.412 19.000 -0.184 0.000 0.816 229 A HN 0.163 nan 8.150 nan 0.000 0.444 230 V N -0.369 119.471 119.914 -0.122 0.000 2.427 230 V HA -0.246 3.807 4.120 -0.112 0.000 0.248 230 V C 2.109 178.158 176.094 -0.077 0.000 1.051 230 V CA 2.051 64.291 62.300 -0.100 0.000 1.048 230 V CB -1.208 30.562 31.823 -0.089 0.000 0.666 230 V HN 0.586 nan 8.190 nan 0.000 0.456 231 E N 0.740 120.897 120.200 -0.071 0.000 2.051 231 E HA -0.244 4.039 4.350 -0.112 0.000 0.192 231 E C 2.277 178.850 176.600 -0.045 0.000 0.991 231 E CA 1.514 57.883 56.400 -0.052 0.000 0.799 231 E CB -0.188 29.483 29.700 -0.048 0.000 0.748 231 E HN 0.637 nan 8.360 nan 0.000 0.449 232 K N 1.054 121.422 120.400 -0.054 0.000 2.026 232 K HA -0.137 4.116 4.320 -0.112 0.000 0.208 232 K C 2.149 178.729 176.600 -0.033 0.000 1.048 232 K CA 0.905 57.168 56.287 -0.041 0.000 0.929 232 K CB -0.046 32.424 32.500 -0.049 0.000 0.713 232 K HN 0.052 nan 8.250 nan 0.000 0.439 233 L N 0.901 122.090 121.223 -0.057 0.000 2.046 233 L HA -0.189 4.084 4.340 -0.112 0.000 0.208 233 L C 2.304 179.145 176.870 -0.047 0.000 1.077 233 L CA 1.074 55.874 54.840 -0.068 0.000 0.747 233 L CB -0.369 41.612 42.059 -0.130 0.000 0.896 233 L HN 0.243 nan 8.230 nan 0.000 0.432 234 L N -0.514 120.683 121.223 -0.044 0.000 2.456 234 L HA -0.118 4.155 4.340 -0.112 0.000 0.224 234 L C 1.230 178.098 176.870 -0.005 0.000 1.148 234 L CA 0.714 55.539 54.840 -0.025 0.000 0.825 234 L CB -0.210 41.834 42.059 -0.026 0.000 0.937 234 L HN 0.287 nan 8.230 nan 0.000 0.450 235 E N 0.317 120.516 120.200 -0.002 0.000 2.511 235 E HA 0.071 4.354 4.350 -0.112 0.000 0.214 235 E C -0.205 176.410 176.600 0.026 0.000 1.062 235 E CA -0.091 56.314 56.400 0.008 0.000 1.213 235 E CB 0.402 30.102 29.700 0.000 0.000 1.214 235 E HN 0.182 nan 8.360 nan 0.000 0.441 236 E N 0.975 121.201 120.200 0.043 0.000 2.187 236 E HA 0.085 4.368 4.350 -0.112 0.000 0.268 236 E C 0.245 176.892 176.600 0.079 0.000 0.896 236 E CA -0.451 55.997 56.400 0.080 0.000 0.766 236 E CB 1.096 30.880 29.700 0.141 0.000 1.142 236 E HN -0.200 nan 8.360 nan 0.000 0.408 237 D N 2.778 123.221 120.400 0.071 0.000 2.106 237 D HA -0.160 4.413 4.640 -0.112 0.000 0.191 237 D C -0.131 176.217 176.300 0.081 0.000 0.997 237 D CA 1.273 55.309 54.000 0.060 0.000 0.834 237 D CB 0.215 41.042 40.800 0.045 0.000 0.956 237 D HN 0.535 nan 8.370 nan 0.000 0.448 238 E N 1.736 122.005 120.200 0.115 0.000 1.858 238 E HA 0.046 4.329 4.350 -0.112 0.000 0.267 238 E C -0.004 176.730 176.600 0.224 0.000 1.215 238 E CA -0.038 56.458 56.400 0.160 0.000 0.952 238 E CB 0.311 30.106 29.700 0.159 0.000 1.058 238 E HN 0.158 nan 8.360 nan 0.000 0.407 239 K N 3.774 124.252 120.400 0.130 0.000 2.350 239 K HA 0.144 4.397 4.320 -0.112 0.000 0.279 239 K C -2.356 174.281 176.600 0.062 0.000 1.027 239 K CA -1.342 54.990 56.287 0.074 0.000 0.969 239 K CB 0.549 33.076 32.500 0.045 0.000 0.954 239 K HN 0.086 nan 8.250 nan 0.000 0.474 240 P HA 0.154 nan 4.420 nan 0.000 0.278 240 P C -0.313 176.983 177.300 -0.007 0.000 1.258 240 P CA -0.485 62.551 63.100 -0.107 0.000 0.811 240 P CB 1.299 32.767 31.700 -0.387 0.000 1.063 241 T N -2.848 111.745 114.554 0.065 0.000 2.971 241 T HA 0.571 4.854 4.350 -0.112 0.000 0.252 241 T C 0.453 175.159 174.700 0.010 0.000 1.022 241 T CA -0.104 62.080 62.100 0.140 0.000 0.980 241 T CB 0.165 69.234 68.868 0.335 0.000 1.044 241 T HN 0.482 nan 8.240 nan 0.000 0.501 242 A N 0.953 123.696 122.820 -0.129 0.000 2.539 242 A HA 0.830 5.082 4.320 -0.112 0.000 0.296 242 A C -1.581 175.946 177.584 -0.094 0.000 1.073 242 A CA -0.986 50.897 52.037 -0.257 0.000 0.700 242 A CB 1.313 19.946 19.000 -0.612 0.000 1.296 242 A HN 0.392 nan 8.150 nan 0.000 0.405 243 I N 1.286 121.836 120.570 -0.034 0.000 2.571 243 I HA 0.322 4.424 4.170 -0.112 0.000 0.289 243 I C -1.412 174.797 176.117 0.153 0.000 1.115 243 I CA -0.298 61.021 61.300 0.031 0.000 1.045 243 I CB 2.014 39.989 38.000 -0.042 0.000 1.238 243 I HN 0.672 nan 8.210 nan 0.000 0.424 244 F N 8.081 128.080 119.950 0.081 0.000 2.408 244 F HA 0.687 5.146 4.527 -0.113 0.000 0.344 244 F C -0.809 175.107 175.800 0.193 0.000 1.112 244 F CA -0.752 57.335 58.000 0.146 0.000 1.096 244 F CB 1.182 40.308 39.000 0.209 0.000 1.129 244 F HN 0.075 nan 8.300 nan 0.000 0.486 245 V N 6.169 125.898 119.914 -0.308 0.000 2.555 245 V HA 0.385 4.438 4.120 -0.112 0.000 0.302 245 V C 0.999 176.780 176.094 -0.521 0.000 1.038 245 V CA -0.282 61.784 62.300 -0.391 0.000 0.887 245 V CB 1.270 32.978 31.823 -0.191 0.000 0.991 245 V HN 0.969 nan 8.190 nan 0.000 0.434 246 G N 2.563 111.108 108.800 -0.425 0.000 2.708 246 G HA2 0.127 4.020 3.960 -0.112 0.000 0.210 246 G HA3 0.127 4.020 3.960 -0.112 0.000 0.210 246 G C 0.523 175.284 174.900 -0.231 0.000 1.141 246 G CA 0.766 45.672 45.100 -0.324 0.000 0.788 246 G HN 0.634 nan 8.290 nan 0.000 0.531 247 T N -1.120 113.347 114.554 -0.146 0.000 2.885 247 T HA 0.276 4.559 4.350 -0.112 0.000 0.322 247 T C -0.230 174.425 174.700 -0.075 0.000 1.387 247 T CA -0.644 61.380 62.100 -0.126 0.000 1.041 247 T CB 2.017 70.820 68.868 -0.108 0.000 1.287 247 T HN -0.128 nan 8.240 nan 0.000 0.491 248 D N 0.943 121.298 120.400 -0.074 0.000 2.103 248 D HA -0.004 4.569 4.640 -0.112 0.000 0.199 248 D C 1.112 177.399 176.300 -0.021 0.000 0.978 248 D CA 0.999 54.976 54.000 -0.039 0.000 0.829 248 D CB 0.083 40.862 40.800 -0.035 0.000 0.981 248 D HN 0.672 nan 8.370 nan 0.000 0.464 252 L N 1.333 122.519 121.223 -0.062 0.000 2.141 252 L HA 0.081 4.354 4.340 -0.112 0.000 0.209 252 L C 2.504 179.279 176.870 -0.159 0.000 1.094 252 L CA 2.346 57.123 54.840 -0.105 0.000 0.763 252 L CB -0.586 41.485 42.059 0.020 0.000 0.908 252 L HN 0.528 nan 8.230 nan 0.000 0.437 253 G N -1.500 107.160 108.800 -0.233 0.000 2.403 253 G HA2 -0.131 3.762 3.960 -0.112 0.000 0.216 253 G HA3 -0.131 3.762 3.960 -0.112 0.000 0.216 253 G C 1.592 176.316 174.900 -0.294 0.000 1.154 253 G CA 0.841 45.593 45.100 -0.580 0.000 0.784 253 G HN 0.239 nan 8.290 nan 0.000 0.538 254 V N 1.334 121.127 119.914 -0.201 0.000 2.343 254 V HA -0.154 3.899 4.120 -0.112 0.000 0.247 254 V C 2.767 178.808 176.094 -0.090 0.000 1.051 254 V CA 1.418 63.634 62.300 -0.140 0.000 1.036 254 V CB -0.421 31.328 31.823 -0.123 0.000 0.654 254 V HN 0.376 nan 8.190 nan 0.000 0.451 255 I N -0.773 119.743 120.570 -0.090 0.000 2.142 255 I HA -0.248 3.854 4.170 -0.112 0.000 0.240 255 I C 2.651 178.794 176.117 0.044 0.000 1.078 255 I CA 1.686 62.958 61.300 -0.047 0.000 1.343 255 I CB -0.686 37.256 38.000 -0.096 0.000 1.046 255 I HN 0.353 nan 8.210 nan 0.000 0.405 256 H N 0.813 119.882 119.070 -0.000 0.000 2.293 256 H HA -0.100 4.389 4.556 -0.112 0.000 0.300 256 H C 2.342 177.657 175.328 -0.021 0.000 1.082 256 H CA 1.471 57.533 56.048 0.024 0.000 1.308 256 H CB -1.037 28.788 29.762 0.106 0.000 1.375 256 H HN 0.339 nan 8.280 nan 0.000 0.495 257 G N 0.241 109.075 108.800 0.057 0.000 2.469 257 G HA2 -0.256 3.637 3.960 -0.112 0.000 0.220 257 G HA3 -0.256 3.637 3.960 -0.112 0.000 0.220 257 G C 1.955 176.855 174.900 -0.000 0.000 1.136 257 G CA 1.415 46.508 45.100 -0.011 0.000 0.759 257 G HN 0.566 nan 8.290 nan 0.000 0.562 258 A N 0.411 123.235 122.820 0.006 0.000 1.872 258 A HA -0.021 4.232 4.320 -0.112 0.000 0.214 258 A C 2.336 179.934 177.584 0.023 0.000 1.187 258 A CA 1.753 53.794 52.037 0.005 0.000 0.614 258 A CB -0.392 18.608 19.000 0.001 0.000 0.826 258 A HN 0.444 nan 8.150 nan 0.000 0.442 259 Q N -0.213 119.616 119.800 0.049 0.000 2.170 259 Q HA -0.155 4.118 4.340 -0.112 0.000 0.203 259 Q C 0.715 176.732 176.000 0.029 0.000 0.976 259 Q CA 1.241 57.074 55.803 0.050 0.000 0.858 259 Q CB -0.205 28.583 28.738 0.083 0.000 0.907 259 Q HN 0.545 nan 8.270 nan 0.000 0.433 260 D N -0.058 120.357 120.400 0.025 0.000 2.378 260 D HA -0.046 4.527 4.640 -0.112 0.000 0.227 260 D C 0.915 177.218 176.300 0.004 0.000 1.012 260 D CA 0.608 54.613 54.000 0.008 0.000 0.905 260 D CB 0.195 40.998 40.800 0.004 0.000 0.895 260 D HN 0.098 nan 8.370 nan 0.000 0.532 261 R N -0.793 119.711 120.500 0.006 0.000 2.596 261 R HA 0.246 4.519 4.340 -0.112 0.000 0.369 261 R C 0.983 177.286 176.300 0.006 0.000 1.042 261 R CA 0.188 56.290 56.100 0.002 0.000 1.120 261 R CB 1.066 31.365 30.300 -0.002 0.000 1.353 261 R HN 0.105 nan 8.270 nan 0.000 0.564 262 G N 1.280 110.086 108.800 0.010 0.000 2.205 262 G HA2 -0.285 3.608 3.960 -0.112 0.000 0.261 262 G HA3 -0.285 3.608 3.960 -0.112 0.000 0.261 262 G C 0.077 174.986 174.900 0.015 0.000 0.980 262 G CA 0.034 45.141 45.100 0.012 0.000 0.632 262 G HN 0.155 nan 8.290 nan 0.000 0.533 263 L N 1.223 122.455 121.223 0.015 0.000 2.417 263 L HA 0.443 4.716 4.340 -0.112 0.000 0.268 263 L C 0.832 177.717 176.870 0.025 0.000 1.158 263 L CA -0.426 54.425 54.840 0.018 0.000 0.819 263 L CB 0.796 42.864 42.059 0.014 0.000 1.112 263 L HN 0.345 nan 8.230 nan 0.000 0.458 264 N N 0.944 119.660 118.700 0.027 0.000 2.489 264 N HA 0.471 5.144 4.740 -0.112 0.000 0.284 264 N C -1.567 173.964 175.510 0.035 0.000 1.158 264 N CA -0.355 52.714 53.050 0.032 0.000 0.965 264 N CB 1.767 40.273 38.487 0.031 0.000 1.195 264 N HN 0.259 nan 8.380 nan 0.000 0.506 265 V N 3.704 123.641 119.914 0.039 0.000 2.443 265 V HA 0.373 4.426 4.120 -0.112 0.000 0.293 265 V C -1.730 174.390 176.094 0.043 0.000 1.021 265 V CA -1.050 61.274 62.300 0.040 0.000 0.848 265 V CB 1.879 33.723 31.823 0.036 0.000 0.998 265 V HN 0.668 nan 8.190 nan 0.000 0.424 266 P HA 0.142 nan 4.420 nan 0.000 0.261 266 P C 0.354 177.695 177.300 0.069 0.000 1.352 266 P CA 0.038 63.173 63.100 0.060 0.000 0.891 266 P CB 0.414 32.157 31.700 0.071 0.000 1.383 267 N N 0.425 119.158 118.700 0.054 0.000 2.396 267 N HA -0.066 4.607 4.740 -0.112 0.000 0.180 267 N C 0.931 176.473 175.510 0.055 0.000 1.028 267 N CA 1.008 54.089 53.050 0.051 0.000 0.893 267 N CB 0.081 38.590 38.487 0.036 0.000 0.967 267 N HN 0.239 nan 8.380 nan 0.000 0.440 268 D N -0.196 120.235 120.400 0.052 0.000 2.455 268 D HA 0.231 4.804 4.640 -0.112 0.000 0.228 268 D C 0.157 176.492 176.300 0.058 0.000 1.070 268 D CA 0.115 54.144 54.000 0.049 0.000 0.881 268 D CB 1.662 42.482 40.800 0.034 0.000 1.087 268 D HN 0.054 nan 8.370 nan 0.000 0.498 269 L N 1.145 122.400 121.223 0.054 0.000 2.526 269 L HA 0.284 4.557 4.340 -0.112 0.000 0.263 269 L C -1.490 175.397 176.870 0.028 0.000 0.943 269 L CA -0.419 54.442 54.840 0.035 0.000 0.859 269 L CB 2.667 44.730 42.059 0.007 0.000 1.313 269 L HN -0.290 nan 8.230 nan 0.000 0.406 270 E N 5.384 125.578 120.200 -0.010 0.000 2.171 270 E HA 0.523 4.806 4.350 -0.112 0.000 0.271 270 E C -1.064 175.513 176.600 -0.038 0.000 0.916 270 E CA -0.708 55.682 56.400 -0.015 0.000 0.774 270 E CB 2.821 32.506 29.700 -0.026 0.000 1.128 270 E HN 0.376 nan 8.360 nan 0.000 0.403 271 I N 0.352 120.926 120.570 0.007 0.000 2.828 271 I HA 0.561 4.664 4.170 -0.112 0.000 0.302 271 I C -1.082 175.073 176.117 0.065 0.000 1.101 271 I CA -1.165 60.151 61.300 0.028 0.000 1.031 271 I CB 1.462 39.465 38.000 0.005 0.000 1.231 271 I HN 0.524 nan 8.210 nan 0.000 0.427 272 I N 4.106 124.755 120.570 0.131 0.000 2.466 272 I HA 0.559 4.662 4.170 -0.112 0.000 0.289 272 I C 0.778 177.031 176.117 0.227 0.000 1.026 272 I CA -0.527 60.871 61.300 0.162 0.000 1.078 272 I CB 1.918 40.031 38.000 0.188 0.000 1.249 272 I HN 0.869 nan 8.210 nan 0.000 0.429 273 G N 4.692 113.567 108.800 0.126 0.000 2.531 273 G HA2 0.562 4.455 3.960 -0.112 0.000 0.253 273 G HA3 0.562 4.455 3.960 -0.112 0.000 0.253 273 G C -1.432 173.610 174.900 0.237 0.000 1.439 273 G CA -0.069 45.100 45.100 0.115 0.000 1.056 273 G HN 0.413 nan 8.290 nan 0.000 0.555 274 F N -0.938 119.008 119.950 -0.007 0.000 2.622 274 F HA 0.424 4.884 4.527 -0.112 0.000 0.318 274 F C -0.386 175.355 175.800 -0.098 0.000 1.135 274 F CA -0.653 57.354 58.000 0.012 0.000 1.015 274 F CB 1.899 40.922 39.000 0.038 0.000 1.275 274 F HN 0.561 nan 8.300 nan 0.000 0.457 275 D N 2.001 122.455 120.400 0.089 0.000 1.702 275 D HA -0.194 4.379 4.640 -0.112 0.000 0.239 275 D C 0.083 176.402 176.300 0.032 0.000 0.991 275 D CA 1.222 55.268 54.000 0.077 0.000 1.282 275 D CB -0.947 39.773 40.800 -0.132 0.000 1.442 275 D HN 0.685 nan 8.370 nan 0.000 0.729 276 N N 0.561 119.255 118.700 -0.009 0.000 2.746 276 N HA -0.169 4.504 4.740 -0.112 0.000 0.250 276 N C -0.496 175.035 175.510 0.035 0.000 1.055 276 N CA 1.522 54.569 53.050 -0.005 0.000 0.699 276 N CB -0.848 37.624 38.487 -0.026 0.000 0.919 276 N HN 0.626 nan 8.380 nan 0.000 0.548 277 T N -2.802 111.777 114.554 0.041 0.000 2.847 277 T HA 0.349 4.632 4.350 -0.112 0.000 0.279 277 T C 1.473 176.196 174.700 0.039 0.000 0.984 277 T CA -0.460 61.680 62.100 0.066 0.000 0.988 277 T CB 1.167 70.075 68.868 0.065 0.000 1.040 277 T HN 0.303 nan 8.240 nan 0.000 0.528 278 R N -0.030 120.495 120.500 0.042 0.000 2.170 278 R HA -0.064 4.209 4.340 -0.112 0.000 0.242 278 R C 2.206 178.518 176.300 0.020 0.000 1.145 278 R CA 1.174 57.291 56.100 0.028 0.000 0.984 278 R CB -0.834 29.483 30.300 0.028 0.000 0.869 278 R HN 0.637 nan 8.270 nan 0.000 0.455 279 L N 0.191 121.426 121.223 0.019 0.000 2.187 279 L HA -0.207 4.066 4.340 -0.112 0.000 0.213 279 L C 2.229 179.101 176.870 0.005 0.000 1.100 279 L CA 1.047 55.894 54.840 0.011 0.000 0.765 279 L CB -0.419 41.645 42.059 0.008 0.000 0.904 279 L HN 0.162 nan 8.230 nan 0.000 0.437 280 S N -0.739 114.964 115.700 0.005 0.000 2.387 280 S HA -0.136 4.267 4.470 -0.112 0.000 0.230 280 S C 1.206 175.810 174.600 0.006 0.000 1.035 280 S CA 1.600 59.801 58.200 0.001 0.000 1.014 280 S CB -0.435 62.764 63.200 -0.001 0.000 0.836 280 S HN 0.704 nan 8.310 nan 0.000 0.466 284 R N 1.896 122.438 120.500 0.069 0.000 2.500 284 R HA 0.597 4.870 4.340 -0.112 0.000 0.299 284 R C -2.991 173.351 176.300 0.070 0.000 1.038 284 R CA -1.569 54.571 56.100 0.066 0.000 0.903 284 R CB 2.220 32.565 30.300 0.075 0.000 1.177 284 R HN 0.681 nan 8.270 nan 0.000 0.455 285 P HA 0.133 nan 4.420 nan 0.000 0.275 285 P C -0.361 176.957 177.300 0.030 0.000 1.228 285 P CA -0.445 62.679 63.100 0.040 0.000 0.786 285 P CB 1.067 32.791 31.700 0.041 0.000 0.927 286 Q N 0.465 120.284 119.800 0.031 0.000 2.450 286 Q HA 0.026 4.298 4.340 -0.112 0.000 0.294 286 Q C -0.033 175.980 176.000 0.022 0.000 1.129 286 Q CA -0.025 55.792 55.803 0.024 0.000 0.970 286 Q CB 0.074 28.828 28.738 0.027 0.000 1.294 286 Q HN 0.365 nan 8.270 nan 0.000 0.453 287 L N 1.178 122.408 121.223 0.012 0.000 2.276 287 L HA 0.200 4.472 4.340 -0.112 0.000 0.286 287 L C -0.445 176.429 176.870 0.008 0.000 1.061 287 L CA 0.328 55.173 54.840 0.008 0.000 0.807 287 L CB 1.534 43.590 42.059 -0.006 0.000 1.177 287 L HN 0.465 nan 8.230 nan 0.000 0.429 288 T N 3.959 118.522 114.554 0.016 0.000 2.799 288 T HA 0.417 4.700 4.350 -0.112 0.000 0.296 288 T C -0.247 174.418 174.700 -0.059 0.000 0.947 288 T CA -0.033 62.056 62.100 -0.019 0.000 1.141 288 T CB 0.112 68.998 68.868 0.030 0.000 0.891 288 T HN 0.752 nan 8.240 nan 0.000 0.533 289 S N 1.959 117.590 115.700 -0.114 0.000 2.569 289 S HA 0.480 4.883 4.470 -0.112 0.000 0.280 289 S C -0.297 174.180 174.600 -0.205 0.000 1.111 289 S CA -0.876 57.263 58.200 -0.101 0.000 0.887 289 S CB 1.646 64.812 63.200 -0.057 0.000 1.095 289 S HN 0.460 nan 8.310 nan 0.000 0.476 290 V N 2.649 122.411 119.914 -0.253 0.000 2.521 290 V HA 0.165 4.218 4.120 -0.112 0.000 0.286 290 V C 0.055 175.904 176.094 -0.409 0.000 1.034 290 V CA -0.274 61.764 62.300 -0.437 0.000 1.045 290 V CB 0.774 32.100 31.823 -0.829 0.000 0.974 290 V HN 0.689 nan 8.190 nan 0.000 0.480 291 V N 5.605 125.366 119.914 -0.255 0.000 2.583 291 V HA 0.298 4.351 4.120 -0.112 0.000 0.287 291 V C 0.103 176.134 176.094 -0.106 0.000 1.051 291 V CA -0.265 61.951 62.300 -0.140 0.000 1.010 291 V CB 1.351 33.128 31.823 -0.077 0.000 0.988 291 V HN 0.959 nan 8.190 nan 0.000 0.478 292 Q N 5.995 125.785 119.800 -0.017 0.000 2.325 292 Q HA 0.460 4.733 4.340 -0.112 0.000 0.270 292 Q C -2.372 173.671 176.000 0.072 0.000 1.020 292 Q CA -1.680 54.154 55.803 0.051 0.000 0.785 292 Q CB 2.389 31.240 28.738 0.188 0.000 1.259 292 Q HN 0.633 nan 8.270 nan 0.000 0.452 296 D N 1.775 122.249 120.400 0.124 0.000 2.244 296 D HA -0.223 4.350 4.640 -0.112 0.000 0.197 296 D C 1.928 178.203 176.300 -0.042 0.000 1.006 296 D CA 2.445 56.467 54.000 0.036 0.000 0.888 296 D CB -0.019 40.848 40.800 0.112 0.000 0.912 296 D HN 0.496 nan 8.370 nan 0.000 0.452 297 I N 0.637 121.189 120.570 -0.031 0.000 2.226 297 I HA -0.192 3.911 4.170 -0.112 0.000 0.245 297 I C 2.641 178.721 176.117 -0.062 0.000 1.100 297 I CA 1.239 62.524 61.300 -0.025 0.000 1.374 297 I CB -0.449 37.545 38.000 -0.010 0.000 1.057 297 I HN 0.006 nan 8.210 nan 0.000 0.413 298 G N 0.596 109.319 108.800 -0.129 0.000 2.511 298 G HA2 -0.279 3.614 3.960 -0.112 0.000 0.216 298 G HA3 -0.279 3.614 3.960 -0.112 0.000 0.216 298 G C 1.877 176.699 174.900 -0.130 0.000 1.218 298 G CA 0.983 45.998 45.100 -0.142 0.000 0.788 298 G HN 0.481 nan 8.290 nan 0.000 0.560 299 A N 0.031 122.716 122.820 -0.225 0.000 1.881 299 A HA -0.112 4.141 4.320 -0.112 0.000 0.219 299 A C 2.649 180.229 177.584 -0.008 0.000 1.215 299 A CA 2.590 54.555 52.037 -0.120 0.000 0.648 299 A CB -1.045 17.863 19.000 -0.153 0.000 0.832 299 A HN 0.388 nan 8.150 nan 0.000 0.455 300 V N -0.039 119.870 119.914 -0.008 0.000 2.287 300 V HA -0.132 3.921 4.120 -0.112 0.000 0.248 300 V C 2.081 178.195 176.094 0.033 0.000 1.053 300 V CA 1.181 63.498 62.300 0.028 0.000 1.027 300 V CB -1.667 30.172 31.823 0.027 0.000 0.646 300 V HN 0.749 nan 8.190 nan 0.000 0.447 304 L N 1.839 123.093 121.223 0.051 0.000 2.156 304 L HA 0.107 4.380 4.340 -0.112 0.000 0.208 304 L C 1.878 178.855 176.870 0.179 0.000 1.095 304 L CA 1.519 56.418 54.840 0.098 0.000 0.770 304 L CB -0.195 41.943 42.059 0.132 0.000 0.914 304 L HN 0.261 nan 8.230 nan 0.000 0.439 305 L N -1.272 120.006 121.223 0.092 0.000 2.156 305 L HA -0.112 4.161 4.340 -0.112 0.000 0.208 305 L C 2.201 179.080 176.870 0.015 0.000 1.095 305 L CA 1.948 56.831 54.840 0.072 0.000 0.770 305 L CB -0.714 41.320 42.059 -0.042 0.000 0.914 305 L HN 0.259 nan 8.230 nan 0.000 0.439 306 T N -0.460 114.040 114.554 -0.090 0.000 2.674 306 T HA -0.261 4.022 4.350 -0.112 0.000 0.265 306 T C 1.871 176.527 174.700 -0.073 0.000 1.039 306 T CA 1.863 63.864 62.100 -0.166 0.000 1.150 306 T CB -0.193 68.449 68.868 -0.376 0.000 0.864 306 T HN 0.241 nan 8.240 nan 0.000 0.427 307 K N -0.162 120.201 120.400 -0.062 0.000 2.059 307 K HA -0.110 4.143 4.320 -0.112 0.000 0.212 307 K C 0.648 177.166 176.600 -0.137 0.000 1.050 307 K CA 1.188 57.410 56.287 -0.110 0.000 0.927 307 K CB -0.376 32.020 32.500 -0.173 0.000 0.714 307 K HN 0.360 nan 8.250 nan 0.000 0.447 311 K N 0.206 120.598 120.400 -0.015 0.000 3.035 311 K HA -0.283 3.970 4.320 -0.112 0.000 0.262 311 K C -1.317 175.256 176.600 -0.045 0.000 1.024 311 K CA 1.202 57.476 56.287 -0.021 0.000 0.748 311 K CB -2.493 30.003 32.500 -0.006 0.000 1.247 311 K HN 0.415 nan 8.250 nan 0.000 0.482 312 E N 1.274 121.426 120.200 -0.080 0.000 2.191 312 E HA 0.171 4.454 4.350 -0.112 0.000 0.278 312 E C 0.092 176.604 176.600 -0.147 0.000 0.972 312 E CA -0.655 55.692 56.400 -0.089 0.000 0.804 312 E CB 1.564 31.216 29.700 -0.079 0.000 1.110 312 E HN 0.273 nan 8.360 nan 0.000 0.394 313 T N 0.684 115.172 114.554 -0.110 0.000 2.928 313 T HA 0.149 4.432 4.350 -0.112 0.000 0.305 313 T C 0.037 174.641 174.700 -0.160 0.000 1.035 313 T CA -0.821 61.204 62.100 -0.124 0.000 1.145 313 T CB 0.162 68.990 68.868 -0.068 0.000 0.963 313 T HN 0.316 nan 8.240 nan 0.000 0.545 314 V N 3.768 123.553 119.914 -0.216 0.000 2.370 314 V HA 0.429 4.482 4.120 -0.112 0.000 0.279 314 V C 0.866 176.910 176.094 -0.084 0.000 1.029 314 V CA -0.676 61.504 62.300 -0.201 0.000 0.870 314 V CB 1.218 32.826 31.823 -0.358 0.000 0.984 314 V HN 0.922 nan 8.190 nan 0.000 0.451 315 D N 2.413 122.783 120.400 -0.050 0.000 2.355 315 D HA 0.028 4.601 4.640 -0.112 0.000 0.218 315 D C 0.680 176.982 176.300 0.003 0.000 1.004 315 D CA 0.497 54.486 54.000 -0.018 0.000 0.880 315 D CB 0.536 41.328 40.800 -0.013 0.000 0.911 315 D HN 0.537 nan 8.370 nan 0.000 0.528 316 S N -0.562 115.145 115.700 0.011 0.000 2.511 316 S HA 0.201 4.604 4.470 -0.112 0.000 0.233 316 S C 0.212 174.854 174.600 0.070 0.000 1.104 316 S CA -0.536 57.686 58.200 0.037 0.000 1.129 316 S CB 1.040 64.260 63.200 0.033 0.000 1.159 316 S HN 0.071 nan 8.310 nan 0.000 0.451 317 S N 3.387 119.143 115.700 0.093 0.000 2.481 317 S HA 0.156 4.559 4.470 -0.112 0.000 0.231 317 S C 0.675 175.341 174.600 0.110 0.000 0.996 317 S CA 0.365 58.654 58.200 0.148 0.000 0.942 317 S CB -0.431 62.854 63.200 0.142 0.000 0.768 317 S HN 0.755 nan 8.310 nan 0.000 0.520 318 I N -0.729 119.890 120.570 0.080 0.000 2.478 318 I HA 0.696 4.799 4.170 -0.112 0.000 0.287 318 I C -1.378 174.775 176.117 0.060 0.000 1.042 318 I CA -1.162 60.179 61.300 0.069 0.000 1.067 318 I CB 2.225 40.261 38.000 0.061 0.000 1.233 318 I HN -0.262 nan 8.210 nan 0.000 0.431 319 V N 5.344 125.294 119.914 0.061 0.000 2.540 319 V HA 0.464 4.517 4.120 -0.112 0.000 0.302 319 V C -0.350 175.772 176.094 0.045 0.000 1.035 319 V CA -0.367 61.963 62.300 0.051 0.000 0.873 319 V CB 1.895 33.749 31.823 0.051 0.000 0.992 319 V HN 0.780 nan 8.190 nan 0.000 0.428 320 Q N 4.231 124.053 119.800 0.037 0.000 2.309 320 Q HA 0.611 4.884 4.340 -0.112 0.000 0.270 320 Q C -1.116 174.900 176.000 0.026 0.000 1.023 320 Q CA -0.470 55.350 55.803 0.028 0.000 0.758 320 Q CB 2.450 31.206 28.738 0.030 0.000 1.247 320 Q HN 0.626 nan 8.270 nan 0.000 0.455 321 L N 2.419 123.655 121.223 0.021 0.000 2.469 321 L HA 0.566 4.839 4.340 -0.112 0.000 0.253 321 L C -2.042 174.847 176.870 0.031 0.000 1.143 321 L CA -2.083 52.770 54.840 0.023 0.000 0.804 321 L CB -0.028 42.045 42.059 0.023 0.000 1.214 321 L HN 0.321 nan 8.230 nan 0.000 0.476 322 P HA 0.199 nan 4.420 nan 0.000 0.276 322 P C -1.284 176.029 177.300 0.022 0.000 1.244 322 P CA -0.231 62.866 63.100 -0.006 0.000 0.801 322 P CB 0.623 32.291 31.700 -0.053 0.000 1.006 323 H N 0.509 119.544 119.070 -0.059 0.000 2.812 323 H HA 0.753 5.242 4.556 -0.112 0.000 0.355 323 H C -0.657 174.623 175.328 -0.081 0.000 1.207 323 H CA -0.839 55.156 56.048 -0.089 0.000 1.217 323 H CB 2.035 31.722 29.762 -0.125 0.000 1.874 323 H HN 0.330 nan 8.280 nan 0.000 0.581 324 R N 0.263 120.752 120.500 -0.019 0.000 2.747 324 R HA 0.482 4.755 4.340 -0.112 0.000 0.272 324 R C -1.700 174.537 176.300 -0.104 0.000 1.032 324 R CA -0.758 55.290 56.100 -0.087 0.000 0.896 324 R CB 2.244 32.501 30.300 -0.072 0.000 1.253 324 R HN 0.706 nan 8.270 nan 0.000 0.461 325 I N 1.608 122.090 120.570 -0.146 0.000 2.436 325 I HA 0.236 4.339 4.170 -0.112 0.000 0.289 325 I C -0.804 175.107 176.117 -0.344 0.000 1.010 325 I CA -0.689 60.400 61.300 -0.352 0.000 1.098 325 I CB 2.123 39.753 38.000 -0.617 0.000 1.266 325 I HN 0.502 nan 8.210 nan 0.000 0.434 326 E N 6.338 126.355 120.200 -0.306 0.000 2.035 326 E HA 0.366 4.649 4.350 -0.112 0.000 0.271 326 E C -1.376 175.141 176.600 -0.137 0.000 0.953 326 E CA -0.388 55.939 56.400 -0.122 0.000 0.777 326 E CB 0.346 30.008 29.700 -0.064 0.000 1.104 326 E HN 0.182 nan 8.360 nan 0.000 0.408 327 F N 3.435 123.384 119.950 -0.001 0.000 2.427 327 F HA 0.417 4.878 4.527 -0.111 0.000 0.352 327 F C 1.356 177.161 175.800 0.008 0.000 1.100 327 F CA -0.086 57.917 58.000 0.005 0.000 1.191 327 F CB 0.893 39.896 39.000 0.006 0.000 1.128 327 F HN 0.368 nan 8.300 nan 0.000 0.533 328 R N 1.175 121.788 120.500 0.188 0.000 3.096 328 R HA 0.324 4.596 4.340 -0.112 0.000 0.138 328 R C 0.036 176.400 176.300 0.107 0.000 1.088 328 R CA -0.716 55.453 56.100 0.116 0.000 0.652 328 R CB 0.157 30.496 30.300 0.065 0.000 1.179 328 R HN 0.350 nan 8.270 nan 0.000 0.404 329 Q N 0.338 120.182 119.800 0.074 0.000 2.188 329 Q HA 0.121 4.394 4.340 -0.112 0.000 0.212 329 Q C 0.723 176.761 176.000 0.063 0.000 0.846 329 Q CA 0.024 55.867 55.803 0.066 0.000 0.989 329 Q CB 1.083 29.851 28.738 0.049 0.000 1.114 329 Q HN 0.474 nan 8.270 nan 0.000 0.488 330 S N -1.936 113.804 115.700 0.065 0.000 2.575 330 S HA 0.196 4.599 4.470 -0.112 0.000 0.215 330 S C 0.589 175.231 174.600 0.070 0.000 0.966 330 S CA -0.201 58.032 58.200 0.054 0.000 0.911 330 S CB 0.363 63.586 63.200 0.038 0.000 0.780 330 S HN 0.059 nan 8.310 nan 0.000 0.514 331 T N 1.495 116.108 114.554 0.098 0.000 2.909 331 T HA 0.431 4.714 4.350 -0.112 0.000 0.299 331 T C -0.770 173.996 174.700 0.110 0.000 1.073 331 T CA -0.781 61.394 62.100 0.126 0.000 0.999 331 T CB 2.012 71.004 68.868 0.206 0.000 1.098 331 T HN 0.187 nan 8.240 nan 0.000 0.477 332 K N 0.000 120.460 120.400 0.101 0.000 2.780 332 K HA 0.000 4.253 4.320 -0.112 0.000 0.191 332 K CA 0.000 56.324 56.287 0.061 0.000 0.838 332 K CB 0.000 32.536 32.500 0.059 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543