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 1n7g_1_A DATA FIRST_RESID 28 DATA SEQUENCE RKIALITGIT GQDGSYLTEF LLGKGYEVHG LIRRSSNFNT QRINHIYXXX DATA SEQUENCE XXXXKALMKL HYADLTDASS LRRWIDVIKP DEVYNLAAQS HVAVSFEIPD DATA SEQUENCE YTADVVATGA LRLLEAVRSH TIDSGRTVKY YQAGSSEMFG STPPPQSETT DATA SEQUENCE PFHPRSPYAA SKCAAHWYTV NYREAYGLFA CNGILFNHES PRRGENFVTR DATA SEQUENCE KITRALGRIK VGLQTKLFLG NLQASRDWGF AGDYVEAMWL MLQQEKPDDY DATA SEQUENCE VVATEEGHTV EEFLDVSFGY LGLNWKDYVE IDQRYFRPAE VDNLQGDASK DATA SEQUENCE AKEVLGWKPQ VGFEKLVKMM VDEDLELAKR EKVLVDAGYM 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.238 176.300 -0.103 0.000 0.893 28 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 28 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 29 K N 4.061 124.311 120.400 -0.250 0.000 2.382 29 K HA 0.355 4.671 4.320 -0.006 0.000 0.275 29 K C -0.204 176.305 176.600 -0.151 0.000 1.009 29 K CA 0.073 56.154 56.287 -0.343 0.000 0.970 29 K CB 0.611 32.575 32.500 -0.894 0.000 0.934 29 K HN 0.474 nan 8.250 nan 0.000 0.479 30 I N 2.297 122.902 120.570 0.059 0.000 2.406 30 I HA 0.327 4.494 4.170 -0.006 0.000 0.290 30 I C -0.432 175.903 176.117 0.363 0.000 0.999 30 I CA -0.701 60.741 61.300 0.237 0.000 1.124 30 I CB 1.951 40.076 38.000 0.207 0.000 1.289 30 I HN 0.558 nan 8.210 nan 0.000 0.441 31 A N 6.568 129.655 122.820 0.446 0.000 2.342 31 A HA 0.807 5.124 4.320 -0.006 0.000 0.323 31 A C -1.295 176.484 177.584 0.326 0.000 1.125 31 A CA -0.503 51.785 52.037 0.419 0.000 0.785 31 A CB 1.547 20.793 19.000 0.409 0.000 1.221 31 A HN 0.592 nan 8.150 nan 0.000 0.463 32 L N 3.323 124.719 121.223 0.288 0.000 2.305 32 L HA 0.696 5.032 4.340 -0.006 0.000 0.284 32 L C -1.097 175.903 176.870 0.217 0.000 1.013 32 L CA -0.238 54.740 54.840 0.229 0.000 0.819 32 L CB 0.782 42.941 42.059 0.167 0.000 1.227 32 L HN 0.575 nan 8.230 nan 0.000 0.417 33 I N 4.319 124.984 120.570 0.159 0.000 2.389 33 I HA 0.375 4.541 4.170 -0.006 0.000 0.288 33 I C 0.108 176.270 176.117 0.075 0.000 0.999 33 I CA -0.580 60.797 61.300 0.128 0.000 1.129 33 I CB 2.029 40.058 38.000 0.047 0.000 1.288 33 I HN 0.674 nan 8.210 nan 0.000 0.444 34 T N 1.273 115.877 114.554 0.082 0.000 2.909 34 T HA 0.547 4.894 4.350 -0.006 0.000 0.286 34 T C 0.914 175.643 174.700 0.050 0.000 1.002 34 T CA 0.035 62.171 62.100 0.060 0.000 1.074 34 T CB 1.603 70.511 68.868 0.067 0.000 0.984 34 T HN 1.068 nan 8.240 nan 0.000 0.495 35 G N 1.951 110.770 108.800 0.032 0.000 2.198 35 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.257 35 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.257 35 G C 0.476 175.374 174.900 -0.003 0.000 1.042 35 G CA 0.233 45.349 45.100 0.027 0.000 0.791 35 G HN 0.984 nan 8.290 nan 0.000 0.502 36 I N 0.553 121.101 120.570 -0.037 0.000 2.493 36 I HA -0.110 4.056 4.170 -0.006 0.000 0.254 36 I C 2.691 178.748 176.117 -0.099 0.000 1.160 36 I CA 2.196 63.450 61.300 -0.077 0.000 1.445 36 I CB 0.038 37.968 38.000 -0.117 0.000 1.086 36 I HN 0.429 nan 8.210 nan 0.000 0.433 37 T N -1.805 112.691 114.554 -0.097 0.000 3.118 37 T HA 0.157 4.504 4.350 -0.006 0.000 0.260 37 T C 1.076 175.734 174.700 -0.070 0.000 1.139 37 T CA 0.278 62.311 62.100 -0.112 0.000 1.085 37 T CB -0.690 68.103 68.868 -0.124 0.000 0.934 37 T HN 0.346 nan 8.240 nan 0.000 0.518 38 G N 0.267 109.046 108.800 -0.035 0.000 2.588 38 G HA2 0.323 4.280 3.960 -0.006 0.000 0.281 38 G HA3 0.323 4.280 3.960 -0.006 0.000 0.281 38 G C 0.553 175.445 174.900 -0.013 0.000 1.236 38 G CA -0.207 44.888 45.100 -0.008 0.000 0.969 38 G HN 0.335 nan 8.290 nan 0.000 0.504 39 Q N -0.880 118.923 119.800 0.005 0.000 2.014 39 Q HA -0.187 4.150 4.340 -0.006 0.000 0.207 39 Q C 1.786 177.855 176.000 0.115 0.000 0.993 39 Q CA 2.342 58.171 55.803 0.044 0.000 0.850 39 Q CB -0.255 28.502 28.738 0.033 0.000 0.916 39 Q HN 0.567 nan 8.270 nan 0.000 0.417 40 D N -0.303 120.158 120.400 0.101 0.000 2.123 40 D HA -0.114 4.523 4.640 -0.006 0.000 0.196 40 D C 1.768 178.097 176.300 0.049 0.000 0.992 40 D CA 1.432 55.502 54.000 0.116 0.000 0.833 40 D CB -0.745 40.127 40.800 0.121 0.000 0.954 40 D HN 0.541 nan 8.370 nan 0.000 0.455 41 G N 0.435 109.240 108.800 0.008 0.000 2.442 41 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.219 41 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.219 41 G C 1.721 176.574 174.900 -0.078 0.000 1.141 41 G CA 1.661 46.736 45.100 -0.042 0.000 0.763 41 G HN 0.441 nan 8.290 nan 0.000 0.554 42 S N -0.544 115.098 115.700 -0.096 0.000 2.383 42 S HA -0.066 4.400 4.470 -0.006 0.000 0.227 42 S C 2.124 176.603 174.600 -0.201 0.000 1.026 42 S CA 1.119 59.217 58.200 -0.170 0.000 0.981 42 S CB -0.594 62.473 63.200 -0.221 0.000 0.818 42 S HN 0.478 nan 8.310 nan 0.000 0.472 43 Y N 0.806 121.065 120.300 -0.069 0.000 2.243 43 Y HA 0.191 4.738 4.550 -0.006 0.000 0.293 43 Y C 2.386 178.228 175.900 -0.098 0.000 1.124 43 Y CA 0.616 58.667 58.100 -0.083 0.000 1.159 43 Y CB -0.303 38.062 38.460 -0.159 0.000 1.008 43 Y HN 0.266 nan 8.280 nan 0.000 0.527 44 L N -0.334 120.886 121.223 -0.004 0.000 2.083 44 L HA -0.177 4.159 4.340 -0.006 0.000 0.209 44 L C 2.111 178.904 176.870 -0.129 0.000 1.083 44 L CA 1.992 56.753 54.840 -0.132 0.000 0.752 44 L CB -0.971 40.924 42.059 -0.274 0.000 0.899 44 L HN 0.125 nan 8.230 nan 0.000 0.433 45 T N -0.479 114.002 114.554 -0.122 0.000 2.674 45 T HA -0.184 4.163 4.350 -0.006 0.000 0.265 45 T C 1.669 176.302 174.700 -0.112 0.000 1.039 45 T CA 1.803 63.822 62.100 -0.135 0.000 1.150 45 T CB -0.221 68.562 68.868 -0.142 0.000 0.864 45 T HN 0.475 nan 8.240 nan 0.000 0.427 46 E N 0.256 120.414 120.200 -0.070 0.000 2.058 46 E HA -0.123 4.224 4.350 -0.006 0.000 0.194 46 E C 1.934 178.514 176.600 -0.034 0.000 0.997 46 E CA 1.015 57.390 56.400 -0.041 0.000 0.801 46 E CB -0.318 29.395 29.700 0.021 0.000 0.746 46 E HN 0.423 nan 8.360 nan 0.000 0.450 47 F N 1.550 121.406 119.950 -0.156 0.000 2.095 47 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 47 F C 1.953 177.548 175.800 -0.342 0.000 1.104 47 F CA 1.391 59.254 58.000 -0.229 0.000 1.232 47 F CB -0.088 38.760 39.000 -0.253 0.000 0.987 47 F HN -0.090 nan 8.300 nan 0.000 0.475 48 L N -0.644 120.370 121.223 -0.348 0.000 2.109 48 L HA -0.182 4.155 4.340 -0.006 0.000 0.207 48 L C 2.455 179.157 176.870 -0.280 0.000 1.086 48 L CA 0.775 55.283 54.840 -0.554 0.000 0.760 48 L CB -0.728 40.957 42.059 -0.623 0.000 0.910 48 L HN 0.196 nan 8.230 nan 0.000 0.437 49 L N -0.145 120.969 121.223 -0.182 0.000 2.046 49 L HA -0.133 4.204 4.340 -0.006 0.000 0.208 49 L C 2.580 179.378 176.870 -0.121 0.000 1.077 49 L CA 1.384 56.165 54.840 -0.098 0.000 0.747 49 L CB -0.999 41.003 42.059 -0.096 0.000 0.896 49 L HN 0.329 nan 8.230 nan 0.000 0.432 50 G N -0.683 107.997 108.800 -0.200 0.000 2.509 50 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.218 50 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.218 50 G C 1.518 176.263 174.900 -0.258 0.000 1.124 50 G CA 0.260 45.230 45.100 -0.216 0.000 0.776 50 G HN 0.149 nan 8.290 nan 0.000 0.547 51 K N 0.244 120.464 120.400 -0.300 0.000 2.417 51 K HA 0.172 4.489 4.320 -0.006 0.000 0.196 51 K C 1.465 178.077 176.600 0.019 0.000 1.023 51 K CA 0.446 56.602 56.287 -0.217 0.000 1.122 51 K CB 0.416 32.706 32.500 -0.350 0.000 0.850 51 K HN 0.313 nan 8.250 nan 0.000 0.521 52 G N 1.372 110.178 108.800 0.009 0.000 2.147 52 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.244 52 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.244 52 G C -0.238 174.698 174.900 0.060 0.000 1.005 52 G CA -0.009 45.101 45.100 0.017 0.000 0.713 52 G HN 0.220 nan 8.290 nan 0.000 0.515 53 Y N 0.183 120.444 120.300 -0.065 0.000 2.326 53 Y HA 0.520 5.066 4.550 -0.007 0.000 0.324 53 Y C 0.889 176.774 175.900 -0.026 0.000 1.291 53 Y CA -0.459 57.630 58.100 -0.017 0.000 1.348 53 Y CB 0.859 39.317 38.460 -0.004 0.000 1.294 53 Y HN 0.250 nan 8.280 nan 0.000 0.525 54 E N 1.530 121.833 120.200 0.172 0.000 2.109 54 E HA 0.503 4.849 4.350 -0.006 0.000 0.278 54 E C -1.843 174.811 176.600 0.089 0.000 0.954 54 E CA -0.476 55.965 56.400 0.069 0.000 0.779 54 E CB 0.764 30.513 29.700 0.082 0.000 1.093 54 E HN 0.405 nan 8.360 nan 0.000 0.401 55 V N 5.557 125.445 119.914 -0.044 0.000 2.435 55 V HA 0.303 4.420 4.120 -0.006 0.000 0.290 55 V C -0.285 175.674 176.094 -0.225 0.000 1.030 55 V CA -0.716 61.557 62.300 -0.044 0.000 0.881 55 V CB 1.415 33.203 31.823 -0.057 0.000 0.983 55 V HN 0.709 nan 8.190 nan 0.000 0.445 56 H N 2.511 121.608 119.070 0.046 0.000 2.495 56 H HA 0.692 5.246 4.556 -0.005 0.000 0.348 56 H C 0.106 175.409 175.328 -0.041 0.000 1.113 56 H CA -0.240 55.815 56.048 0.012 0.000 1.195 56 H CB 2.489 32.345 29.762 0.158 0.000 1.521 56 H HN 0.842 nan 8.280 nan 0.000 0.509 57 G N 2.309 111.067 108.800 -0.070 0.000 2.591 57 G HA2 0.490 4.447 3.960 -0.006 0.000 0.306 57 G HA3 0.490 4.447 3.960 -0.006 0.000 0.306 57 G C -0.947 173.854 174.900 -0.165 0.000 1.334 57 G CA -0.689 44.348 45.100 -0.105 0.000 0.981 57 G HN 0.412 nan 8.290 nan 0.000 0.491 58 L N 2.372 123.545 121.223 -0.083 0.000 2.289 58 L HA 0.613 4.950 4.340 -0.006 0.000 0.285 58 L C 0.230 177.052 176.870 -0.080 0.000 1.049 58 L CA -0.760 54.032 54.840 -0.081 0.000 0.804 58 L CB 1.296 43.372 42.059 0.028 0.000 1.195 58 L HN 0.559 nan 8.230 nan 0.000 0.428 59 I N -0.237 120.273 120.570 -0.100 0.000 2.892 59 I HA 0.588 4.754 4.170 -0.006 0.000 0.306 59 I C -0.598 175.585 176.117 0.110 0.000 1.078 59 I CA -1.058 60.210 61.300 -0.054 0.000 1.032 59 I CB 2.148 40.043 38.000 -0.175 0.000 1.229 59 I HN 0.552 nan 8.210 nan 0.000 0.435 60 R N 2.889 123.461 120.500 0.120 0.000 2.410 60 R HA 0.396 4.733 4.340 -0.006 0.000 0.288 60 R C -0.129 176.304 176.300 0.222 0.000 1.051 60 R CA -0.904 55.299 56.100 0.171 0.000 1.021 60 R CB 1.024 31.390 30.300 0.111 0.000 1.032 60 R HN 0.556 nan 8.270 nan 0.000 0.481 61 R N 1.808 122.401 120.500 0.156 0.000 2.491 61 R HA 0.103 4.439 4.340 -0.006 0.000 0.283 61 R C -0.821 175.500 176.300 0.035 0.000 1.072 61 R CA 0.353 56.462 56.100 0.015 0.000 1.048 61 R CB 0.727 30.841 30.300 -0.309 0.000 0.983 61 R HN 0.883 nan 8.270 nan 0.000 0.450 62 S N 0.720 116.451 115.700 0.052 0.000 2.618 62 S HA 0.186 4.653 4.470 -0.006 0.000 0.277 62 S C 0.571 175.195 174.600 0.040 0.000 1.138 62 S CA -0.294 57.928 58.200 0.038 0.000 0.844 62 S CB 1.567 64.792 63.200 0.041 0.000 1.127 62 S HN 0.574 nan 8.310 nan 0.000 0.474 63 S N 0.728 116.447 115.700 0.032 0.000 2.522 63 S HA 0.145 4.612 4.470 -0.006 0.000 0.227 63 S C 0.448 175.083 174.600 0.058 0.000 0.986 63 S CA 0.096 58.317 58.200 0.035 0.000 0.929 63 S CB -0.725 62.488 63.200 0.022 0.000 0.769 63 S HN 0.645 nan 8.310 nan 0.000 0.529 64 N N 0.063 118.807 118.700 0.073 0.000 2.509 64 N HA 0.381 5.117 4.740 -0.006 0.000 0.280 64 N C -1.494 174.114 175.510 0.164 0.000 1.306 64 N CA -0.778 52.339 53.050 0.112 0.000 0.782 64 N CB 0.783 39.327 38.487 0.095 0.000 1.493 64 N HN 0.199 nan 8.380 nan 0.000 0.498 65 F N 2.904 122.871 119.950 0.028 0.000 2.590 65 F HA 0.044 4.567 4.527 -0.007 0.000 0.389 65 F C 1.314 177.128 175.800 0.023 0.000 1.049 65 F CA -0.062 57.955 58.000 0.028 0.000 1.199 65 F CB 0.149 39.164 39.000 0.024 0.000 1.058 65 F HN 0.432 nan 8.300 nan 0.000 0.556 66 N N 2.149 120.631 118.700 -0.364 0.000 2.194 66 N HA -0.018 4.719 4.740 -0.006 0.000 0.231 66 N C 0.182 175.409 175.510 -0.471 0.000 1.247 66 N CA 0.510 53.371 53.050 -0.315 0.000 0.884 66 N CB -0.318 38.094 38.487 -0.125 0.000 1.146 66 N HN 0.520 nan 8.380 nan 0.000 0.516 67 T N -2.299 111.719 114.554 -0.895 0.000 3.269 67 T HA 0.239 4.585 4.350 -0.006 0.000 0.269 67 T C 0.867 175.205 174.700 -0.603 0.000 0.993 67 T CA -0.302 61.403 62.100 -0.659 0.000 0.909 67 T CB 0.503 69.054 68.868 -0.528 0.000 1.115 67 T HN -0.185 nan 8.240 nan 0.000 0.543 68 Q N 1.529 120.991 119.800 -0.563 0.000 2.197 68 Q HA 0.006 4.342 4.340 -0.006 0.000 0.207 68 Q C 2.327 178.322 176.000 -0.007 0.000 0.984 68 Q CA 1.558 57.299 55.803 -0.103 0.000 0.869 68 Q CB -0.271 28.482 28.738 0.024 0.000 0.906 68 Q HN 0.536 nan 8.270 nan 0.000 0.426 69 R N -0.000 120.460 120.500 -0.067 0.000 2.200 69 R HA 0.100 4.436 4.340 -0.006 0.000 0.208 69 R C 1.571 177.902 176.300 0.052 0.000 1.033 69 R CA 1.065 57.149 56.100 -0.027 0.000 1.000 69 R CB 0.098 30.353 30.300 -0.075 0.000 0.906 69 R HN 0.442 nan 8.270 nan 0.000 0.462 70 I N -3.688 116.873 120.570 -0.015 0.000 4.147 70 I HA 0.138 4.305 4.170 -0.006 0.000 0.329 70 I C 1.263 177.348 176.117 -0.053 0.000 1.424 70 I CA -0.106 61.148 61.300 -0.077 0.000 1.127 70 I CB -0.008 37.883 38.000 -0.183 0.000 1.128 70 I HN -0.017 nan 8.210 nan 0.000 0.417 71 N N 2.851 121.612 118.700 0.101 0.000 2.104 71 N HA -0.276 4.461 4.740 -0.006 0.000 0.190 71 N C 1.914 177.519 175.510 0.158 0.000 1.024 71 N CA 1.824 54.987 53.050 0.188 0.000 0.853 71 N CB -0.223 38.474 38.487 0.350 0.000 1.008 71 N HN 0.655 nan 8.380 nan 0.000 0.424 72 H N -0.151 118.951 119.070 0.053 0.000 2.567 72 H HA -0.000 4.552 4.556 -0.006 0.000 0.276 72 H C 1.525 176.865 175.328 0.019 0.000 1.016 72 H CA 0.553 56.619 56.048 0.031 0.000 1.186 72 H CB -0.192 29.575 29.762 0.009 0.000 1.351 72 H HN 0.430 nan 8.280 nan 0.000 0.605 73 I N -1.066 119.266 120.570 -0.396 0.000 3.443 73 I HA 0.012 4.179 4.170 -0.006 0.000 0.277 73 I C 1.030 177.105 176.117 -0.071 0.000 1.169 73 I CA -0.407 60.708 61.300 -0.309 0.000 1.419 73 I CB -0.231 37.533 38.000 -0.392 0.000 1.331 73 I HN -0.029 nan 8.210 nan 0.000 0.458 83 A N -0.204 122.567 122.820 -0.081 0.000 2.372 83 A HA 0.372 4.688 4.320 -0.006 0.000 0.212 83 A C 0.820 178.365 177.584 -0.066 0.000 2.259 83 A CA 0.521 52.510 52.037 -0.080 0.000 1.442 83 A CB -0.565 18.399 19.000 -0.060 0.000 0.810 83 A HN 0.447 nan 8.150 nan 0.000 0.515 84 L N -0.156 121.026 121.223 -0.069 0.000 2.640 84 L HA 0.452 4.788 4.340 -0.006 0.000 0.230 84 L C 0.702 177.500 176.870 -0.120 0.000 1.123 84 L CA 0.462 55.257 54.840 -0.075 0.000 0.900 84 L CB 0.405 42.435 42.059 -0.049 0.000 1.146 84 L HN 0.558 nan 8.230 nan 0.000 0.484 85 M N 1.501 121.041 119.600 -0.099 0.000 2.125 85 M HA 0.461 4.937 4.480 -0.006 0.000 0.321 85 M C -0.580 175.688 176.300 -0.054 0.000 0.983 85 M CA -0.176 55.062 55.300 -0.103 0.000 0.934 85 M CB 1.088 33.670 32.600 -0.029 0.000 1.542 85 M HN -0.104 nan 8.290 nan 0.000 0.424 86 K N 5.425 125.676 120.400 -0.249 0.000 2.292 86 K HA 0.796 5.113 4.320 -0.006 0.000 0.257 86 K C -1.769 174.496 176.600 -0.558 0.000 0.940 86 K CA -0.543 55.593 56.287 -0.250 0.000 0.811 86 K CB 1.525 33.916 32.500 -0.181 0.000 1.120 86 K HN 0.839 nan 8.250 nan 0.000 0.428 87 L N 3.638 124.451 121.223 -0.683 0.000 2.322 87 L HA 0.583 4.920 4.340 -0.006 0.000 0.281 87 L C -0.372 175.858 176.870 -1.067 0.000 1.014 87 L CA -1.256 53.078 54.840 -0.844 0.000 0.815 87 L CB 1.597 43.169 42.059 -0.812 0.000 1.247 87 L HN 0.760 nan 8.230 nan 0.000 0.421 88 H N 1.863 120.559 119.070 -0.623 0.000 2.690 88 H HA 0.326 4.879 4.556 -0.006 0.000 0.368 88 H C -1.201 173.793 175.328 -0.555 0.000 1.150 88 H CA -0.645 54.870 56.048 -0.889 0.000 1.174 88 H CB 1.620 30.219 29.762 -1.937 0.000 1.684 88 H HN 0.412 nan 8.280 nan 0.000 0.538 89 Y N 0.759 121.050 120.300 -0.015 0.000 2.377 89 Y HA 0.450 4.997 4.550 -0.004 0.000 0.330 89 Y C 0.670 176.734 175.900 0.272 0.000 1.108 89 Y CA 0.016 58.187 58.100 0.118 0.000 1.308 89 Y CB 0.909 39.468 38.460 0.166 0.000 1.216 89 Y HN 0.752 nan 8.280 nan 0.000 0.518 90 A N 2.494 125.530 122.820 0.360 0.000 2.511 90 A HA 0.579 4.896 4.320 -0.006 0.000 0.293 90 A C -1.979 175.728 177.584 0.205 0.000 1.098 90 A CA -0.745 51.480 52.037 0.313 0.000 0.643 90 A CB 2.017 21.225 19.000 0.346 0.000 1.302 90 A HN 0.583 nan 8.150 nan 0.000 0.446 91 D N -0.607 119.891 120.400 0.164 0.000 2.886 91 D HA 0.339 4.976 4.640 -0.006 0.000 0.216 91 D C -0.304 176.050 176.300 0.090 0.000 1.256 91 D CA -0.486 53.587 54.000 0.122 0.000 0.844 91 D CB 1.962 42.832 40.800 0.117 0.000 1.669 91 D HN 0.246 nan 8.370 nan 0.000 0.513 92 L N 2.341 123.603 121.223 0.065 0.000 2.450 92 L HA -0.060 4.276 4.340 -0.006 0.000 0.224 92 L C 2.354 179.225 176.870 0.002 0.000 1.149 92 L CA 1.774 56.633 54.840 0.032 0.000 0.816 92 L CB -0.446 41.620 42.059 0.012 0.000 0.932 92 L HN 0.606 nan 8.230 nan 0.000 0.449 93 T N -5.424 109.135 114.554 0.007 0.000 3.107 93 T HA 0.050 4.397 4.350 -0.006 0.000 0.249 93 T C 0.554 175.264 174.700 0.018 0.000 1.096 93 T CA -0.151 61.945 62.100 -0.007 0.000 1.012 93 T CB -0.141 68.729 68.868 0.002 0.000 0.977 93 T HN 0.080 nan 8.240 nan 0.000 0.527 94 D N 0.781 121.202 120.400 0.035 0.000 2.438 94 D HA 0.624 5.261 4.640 -0.006 0.000 0.257 94 D C 1.163 177.482 176.300 0.033 0.000 1.148 94 D CA -0.418 53.605 54.000 0.037 0.000 0.902 94 D CB 1.145 41.980 40.800 0.058 0.000 1.062 94 D HN 0.110 nan 8.370 nan 0.000 0.518 95 A N 2.526 125.354 122.820 0.013 0.000 1.917 95 A HA -0.177 4.140 4.320 -0.006 0.000 0.219 95 A C 2.185 179.772 177.584 0.004 0.000 1.182 95 A CA 1.741 53.781 52.037 0.005 0.000 0.633 95 A CB -0.302 18.692 19.000 -0.011 0.000 0.819 95 A HN 0.526 nan 8.150 nan 0.000 0.448 96 S N 0.276 115.974 115.700 -0.003 0.000 2.353 96 S HA -0.219 4.248 4.470 -0.006 0.000 0.222 96 S C 2.420 177.001 174.600 -0.031 0.000 1.035 96 S CA 1.980 60.165 58.200 -0.024 0.000 1.025 96 S CB -0.577 62.607 63.200 -0.026 0.000 0.902 96 S HN 0.966 nan 8.310 nan 0.000 0.440 97 S N 2.097 117.805 115.700 0.013 0.000 2.387 97 S HA -0.096 4.371 4.470 -0.006 0.000 0.230 97 S C 1.815 176.480 174.600 0.109 0.000 1.035 97 S CA 1.139 59.376 58.200 0.061 0.000 1.014 97 S CB -0.822 62.472 63.200 0.157 0.000 0.836 97 S HN 0.444 nan 8.310 nan 0.000 0.466 98 L N 0.657 121.937 121.223 0.095 0.000 1.973 98 L HA -0.007 4.330 4.340 -0.006 0.000 0.208 98 L C 3.085 179.989 176.870 0.056 0.000 1.073 98 L CA 1.716 56.623 54.840 0.112 0.000 0.746 98 L CB -0.693 41.413 42.059 0.078 0.000 0.891 98 L HN 0.306 nan 8.230 nan 0.000 0.433 99 R N 0.765 121.265 120.500 -0.000 0.000 2.117 99 R HA -0.213 4.124 4.340 -0.006 0.000 0.243 99 R C 2.317 178.556 176.300 -0.102 0.000 1.143 99 R CA 1.703 57.780 56.100 -0.038 0.000 0.968 99 R CB -0.533 29.748 30.300 -0.031 0.000 0.863 99 R HN 0.198 nan 8.270 nan 0.000 0.444 100 R N -0.848 119.551 120.500 -0.168 0.000 2.097 100 R HA -0.195 4.142 4.340 -0.006 0.000 0.236 100 R C 2.028 178.077 176.300 -0.418 0.000 1.135 100 R CA 2.416 58.304 56.100 -0.354 0.000 0.934 100 R CB -0.717 29.264 30.300 -0.531 0.000 0.846 100 R HN 0.411 nan 8.270 nan 0.000 0.431 101 W N 0.302 121.536 121.300 -0.109 0.000 2.425 101 W HA 0.006 4.663 4.660 -0.005 0.000 0.277 101 W C 2.003 178.394 176.519 -0.214 0.000 1.231 101 W CA 0.161 57.394 57.345 -0.187 0.000 1.248 101 W CB -0.007 29.360 29.460 -0.155 0.000 1.117 101 W HN 0.152 nan 8.180 nan 0.000 0.568 102 I N 0.070 120.631 120.570 -0.015 0.000 2.315 102 I HA -0.269 3.898 4.170 -0.006 0.000 0.248 102 I C 1.843 177.732 176.117 -0.379 0.000 1.117 102 I CA 1.211 62.393 61.300 -0.195 0.000 1.404 102 I CB -0.443 37.418 38.000 -0.232 0.000 1.071 102 I HN -0.101 nan 8.210 nan 0.000 0.419 103 D N 0.566 120.813 120.400 -0.255 0.000 2.084 103 D HA -0.124 4.512 4.640 -0.006 0.000 0.196 103 D C 2.381 178.637 176.300 -0.074 0.000 0.985 103 D CA 1.156 55.077 54.000 -0.132 0.000 0.826 103 D CB -0.380 40.384 40.800 -0.061 0.000 0.978 103 D HN 0.088 nan 8.370 nan 0.000 0.456 104 V N 1.210 121.065 119.914 -0.099 0.000 2.332 104 V HA -0.210 3.907 4.120 -0.006 0.000 0.248 104 V C 2.450 178.516 176.094 -0.046 0.000 1.055 104 V CA 1.266 63.531 62.300 -0.058 0.000 1.038 104 V CB -0.332 31.456 31.823 -0.058 0.000 0.651 104 V HN 0.191 nan 8.190 nan 0.000 0.450 105 I N 0.053 120.567 120.570 -0.094 0.000 2.480 105 I HA 0.043 4.210 4.170 -0.006 0.000 0.251 105 I C 1.496 177.575 176.117 -0.064 0.000 1.124 105 I CA 0.864 62.058 61.300 -0.176 0.000 1.444 105 I CB -0.504 37.305 38.000 -0.318 0.000 1.098 105 I HN 0.343 nan 8.210 nan 0.000 0.428 106 K N 0.920 121.289 120.400 -0.052 0.000 3.653 106 K HA -0.159 4.157 4.320 -0.006 0.000 0.275 106 K C -2.449 174.202 176.600 0.086 0.000 0.962 106 K CA 0.871 57.197 56.287 0.064 0.000 0.773 106 K CB -3.165 29.410 32.500 0.124 0.000 1.463 106 K HN 0.429 nan 8.250 nan 0.000 0.450 107 P HA 0.309 nan 4.420 nan 0.000 0.274 107 P C -0.371 177.010 177.300 0.136 0.000 1.237 107 P CA -0.042 63.130 63.100 0.119 0.000 0.793 107 P CB 0.943 32.716 31.700 0.122 0.000 0.977 108 D N 0.298 120.784 120.400 0.143 0.000 2.277 108 D HA 0.035 4.672 4.640 -0.006 0.000 0.209 108 D C 0.111 176.478 176.300 0.110 0.000 0.970 108 D CA 1.103 55.169 54.000 0.111 0.000 0.874 108 D CB 0.707 41.557 40.800 0.084 0.000 0.982 108 D HN 0.536 nan 8.370 nan 0.000 0.504 109 E N 0.540 120.839 120.200 0.165 0.000 2.256 109 E HA 0.462 4.808 4.350 -0.006 0.000 0.268 109 E C -1.162 175.476 176.600 0.062 0.000 0.877 109 E CA -0.530 55.926 56.400 0.094 0.000 0.757 109 E CB 3.414 33.236 29.700 0.204 0.000 1.183 109 E HN -0.247 nan 8.360 nan 0.000 0.418 110 V N 3.482 123.339 119.914 -0.095 0.000 2.409 110 V HA 0.301 4.417 4.120 -0.006 0.000 0.291 110 V C -1.312 174.560 176.094 -0.369 0.000 1.020 110 V CA -0.734 61.512 62.300 -0.089 0.000 0.848 110 V CB 0.646 32.484 31.823 0.026 0.000 0.990 110 V HN 0.607 nan 8.190 nan 0.000 0.430 111 Y N 3.044 123.321 120.300 -0.040 0.000 2.356 111 Y HA 0.393 4.939 4.550 -0.006 0.000 0.334 111 Y C 0.518 176.392 175.900 -0.043 0.000 0.958 111 Y CA -0.586 57.517 58.100 0.003 0.000 1.196 111 Y CB 1.174 39.658 38.460 0.039 0.000 1.137 111 Y HN 0.633 nan 8.280 nan 0.000 0.485 112 N N 4.396 123.069 118.700 -0.045 0.000 2.602 112 N HA 0.224 4.961 4.740 -0.006 0.000 0.238 112 N C -0.155 175.398 175.510 0.071 0.000 1.084 112 N CA 0.106 53.134 53.050 -0.036 0.000 0.952 112 N CB 0.257 38.658 38.487 -0.144 0.000 1.244 112 N HN 0.736 nan 8.380 nan 0.000 0.512 113 L N 0.956 122.249 121.223 0.116 0.000 2.616 113 L HA 0.430 4.767 4.340 -0.006 0.000 0.229 113 L C 0.859 177.784 176.870 0.092 0.000 1.110 113 L CA -0.388 54.528 54.840 0.127 0.000 0.884 113 L CB -0.119 42.017 42.059 0.128 0.000 1.115 113 L HN 0.403 nan 8.230 nan 0.000 0.481 114 A N 1.347 124.212 122.820 0.075 0.000 2.520 114 A HA 0.548 4.865 4.320 -0.006 0.000 0.245 114 A C 0.339 177.970 177.584 0.078 0.000 1.072 114 A CA 0.728 52.808 52.037 0.072 0.000 0.761 114 A CB -0.084 18.954 19.000 0.063 0.000 1.004 114 A HN 0.363 nan 8.150 nan 0.000 0.499 115 A N 1.946 124.827 122.820 0.101 0.000 2.569 115 A HA 0.536 4.852 4.320 -0.006 0.000 0.292 115 A C -0.833 176.856 177.584 0.174 0.000 1.032 115 A CA -0.544 51.570 52.037 0.129 0.000 0.669 115 A CB 0.670 19.770 19.000 0.167 0.000 1.290 115 A HN 0.854 nan 8.150 nan 0.000 0.422 116 Q N 1.446 121.369 119.800 0.205 0.000 2.490 116 Q HA 0.297 4.634 4.340 -0.006 0.000 0.226 116 Q C 0.800 176.947 176.000 0.246 0.000 1.132 116 Q CA 0.523 56.475 55.803 0.248 0.000 0.928 116 Q CB 0.479 29.406 28.738 0.315 0.000 1.299 116 Q HN 1.074 nan 8.270 nan 0.000 0.528 117 S N 2.099 117.916 115.700 0.195 0.000 2.593 117 S HA 0.037 4.504 4.470 -0.006 0.000 0.217 117 S C 0.606 175.113 174.600 -0.156 0.000 0.966 117 S CA -0.115 58.116 58.200 0.052 0.000 0.914 117 S CB -0.025 63.244 63.200 0.115 0.000 0.776 117 S HN 0.612 nan 8.310 nan 0.000 0.523 118 H N 1.465 120.488 119.070 -0.079 0.000 2.668 118 H HA 0.350 4.902 4.556 -0.006 0.000 0.303 118 H C 1.055 176.249 175.328 -0.223 0.000 1.074 118 H CA -0.066 55.877 56.048 -0.174 0.000 1.406 118 H CB 1.620 31.233 29.762 -0.248 0.000 1.442 118 H HN 0.018 nan 8.280 nan 0.000 0.482 119 V N 5.138 124.807 119.914 -0.408 0.000 2.307 119 V HA -0.263 3.854 4.120 -0.006 0.000 0.245 119 V C 2.515 178.725 176.094 0.193 0.000 1.045 119 V CA 2.041 64.247 62.300 -0.157 0.000 1.024 119 V CB -0.879 30.872 31.823 -0.121 0.000 0.651 119 V HN 0.860 nan 8.190 nan 0.000 0.449 120 A N -0.191 122.852 122.820 0.372 0.000 1.902 120 A HA -0.150 4.167 4.320 -0.006 0.000 0.217 120 A C 2.354 180.191 177.584 0.422 0.000 1.181 120 A CA 1.955 54.296 52.037 0.506 0.000 0.623 120 A CB -0.707 18.542 19.000 0.415 0.000 0.818 120 A HN 0.337 nan 8.150 nan 0.000 0.443 121 V N 1.242 121.355 119.914 0.331 0.000 2.490 121 V HA -0.245 3.872 4.120 -0.006 0.000 0.250 121 V C 2.925 179.116 176.094 0.161 0.000 1.061 121 V CA 2.241 64.626 62.300 0.142 0.000 1.064 121 V CB -0.980 30.861 31.823 0.031 0.000 0.670 121 V HN 0.832 nan 8.190 nan 0.000 0.461 122 S N -0.172 115.615 115.700 0.144 0.000 2.419 122 S HA -0.157 4.310 4.470 -0.006 0.000 0.233 122 S C 1.800 176.393 174.600 -0.013 0.000 1.016 122 S CA 1.315 59.543 58.200 0.047 0.000 0.974 122 S CB -0.723 62.470 63.200 -0.013 0.000 0.786 122 S HN 0.524 nan 8.310 nan 0.000 0.492 123 F N 2.084 122.094 119.950 0.101 0.000 2.325 123 F HA 0.163 4.686 4.527 -0.006 0.000 0.299 123 F C 2.686 178.525 175.800 0.065 0.000 1.090 123 F CA 0.991 59.039 58.000 0.081 0.000 1.392 123 F CB -0.160 38.885 39.000 0.076 0.000 1.053 123 F HN 0.289 nan 8.300 nan 0.000 0.521 124 E N 0.440 120.779 120.200 0.231 0.000 2.190 124 E HA 0.036 4.383 4.350 -0.006 0.000 0.191 124 E C 0.822 177.482 176.600 0.101 0.000 0.978 124 E CA 0.804 57.287 56.400 0.138 0.000 0.839 124 E CB 0.095 29.852 29.700 0.095 0.000 0.787 124 E HN 0.454 nan 8.360 nan 0.000 0.473 125 I N -1.736 118.897 120.570 0.106 0.000 2.954 125 I HA 0.265 4.432 4.170 -0.006 0.000 0.312 125 I C -2.216 173.979 176.117 0.131 0.000 1.391 125 I CA -1.927 59.439 61.300 0.110 0.000 0.906 125 I CB 1.089 39.148 38.000 0.099 0.000 2.079 125 I HN -0.236 nan 8.210 nan 0.000 0.618 126 P HA -0.162 nan 4.420 nan 0.000 0.215 126 P C 0.683 178.023 177.300 0.068 0.000 1.157 126 P CA 1.477 64.612 63.100 0.059 0.000 0.868 126 P CB 0.356 32.082 31.700 0.042 0.000 0.788 127 D N -0.806 119.644 120.400 0.083 0.000 2.092 127 D HA -0.202 4.434 4.640 -0.006 0.000 0.193 127 D C 2.147 178.501 176.300 0.090 0.000 0.994 127 D CA 1.199 55.245 54.000 0.076 0.000 0.828 127 D CB -1.268 39.580 40.800 0.079 0.000 0.963 127 D HN 0.209 nan 8.370 nan 0.000 0.450 128 Y N 1.841 122.158 120.300 0.028 0.000 2.128 128 Y HA -0.253 4.294 4.550 -0.006 0.000 0.284 128 Y C 2.429 178.353 175.900 0.039 0.000 1.154 128 Y CA 2.105 60.225 58.100 0.033 0.000 1.149 128 Y CB -0.562 37.918 38.460 0.034 0.000 0.976 128 Y HN -0.109 nan 8.280 nan 0.000 0.505 129 T N 0.755 115.382 114.554 0.123 0.000 2.720 129 T HA -0.255 4.092 4.350 -0.006 0.000 0.268 129 T C 2.081 176.751 174.700 -0.050 0.000 1.037 129 T CA 1.591 63.724 62.100 0.056 0.000 1.144 129 T CB -0.818 68.130 68.868 0.132 0.000 0.864 129 T HN 0.526 nan 8.240 nan 0.000 0.444 130 A N 1.503 124.301 122.820 -0.037 0.000 1.877 130 A HA -0.140 4.177 4.320 -0.006 0.000 0.216 130 A C 2.128 179.670 177.584 -0.070 0.000 1.186 130 A CA 2.006 54.016 52.037 -0.046 0.000 0.620 130 A CB -0.905 18.084 19.000 -0.019 0.000 0.822 130 A HN 0.473 nan 8.150 nan 0.000 0.443 131 D N -0.842 119.495 120.400 -0.106 0.000 2.182 131 D HA -0.105 4.532 4.640 -0.006 0.000 0.201 131 D C 1.707 177.903 176.300 -0.173 0.000 0.986 131 D CA 1.455 55.380 54.000 -0.125 0.000 0.847 131 D CB 0.069 40.789 40.800 -0.133 0.000 0.942 131 D HN 0.191 nan 8.370 nan 0.000 0.467 132 V N -0.832 118.922 119.914 -0.266 0.000 2.374 132 V HA -0.077 4.040 4.120 -0.006 0.000 0.241 132 V C 2.456 178.490 176.094 -0.099 0.000 1.034 132 V CA 0.798 62.962 62.300 -0.227 0.000 1.037 132 V CB -0.085 31.523 31.823 -0.357 0.000 0.682 132 V HN 0.069 nan 8.190 nan 0.000 0.463 133 V N 0.202 120.068 119.914 -0.081 0.000 2.453 133 V HA -0.098 4.018 4.120 -0.006 0.000 0.247 133 V C 2.387 178.451 176.094 -0.050 0.000 1.048 133 V CA 2.012 64.277 62.300 -0.059 0.000 1.049 133 V CB -0.697 31.074 31.823 -0.086 0.000 0.672 133 V HN 0.522 nan 8.190 nan 0.000 0.457 134 A N -0.389 122.418 122.820 -0.022 0.000 1.941 134 A HA -0.021 4.296 4.320 -0.006 0.000 0.214 134 A C 2.313 179.981 177.584 0.141 0.000 1.368 134 A CA 1.403 53.489 52.037 0.082 0.000 0.651 134 A CB -0.910 18.141 19.000 0.085 0.000 1.064 134 A HN 0.384 nan 8.150 nan 0.000 0.492 135 T N 0.296 114.881 114.554 0.051 0.000 2.867 135 T HA -0.006 4.340 4.350 -0.006 0.000 0.268 135 T C 1.883 176.540 174.700 -0.071 0.000 1.057 135 T CA 1.317 63.392 62.100 -0.042 0.000 1.136 135 T CB -0.524 68.315 68.868 -0.048 0.000 0.874 135 T HN 0.544 nan 8.240 nan 0.000 0.466 136 G N 1.256 110.027 108.800 -0.049 0.000 2.418 136 G HA2 -0.071 3.885 3.960 -0.006 0.000 0.217 136 G HA3 -0.071 3.885 3.960 -0.006 0.000 0.217 136 G C 1.816 176.706 174.900 -0.018 0.000 1.158 136 G CA 0.853 45.929 45.100 -0.040 0.000 0.771 136 G HN 0.576 nan 8.290 nan 0.000 0.545 137 A N 0.292 123.114 122.820 0.003 0.000 1.930 137 A HA 0.091 4.407 4.320 -0.006 0.000 0.217 137 A C 2.331 179.887 177.584 -0.047 0.000 1.175 137 A CA 1.614 53.674 52.037 0.038 0.000 0.627 137 A CB -0.392 18.650 19.000 0.070 0.000 0.815 137 A HN 0.422 nan 8.150 nan 0.000 0.443 138 L N -0.062 121.074 121.223 -0.145 0.000 2.093 138 L HA -0.091 4.245 4.340 -0.006 0.000 0.208 138 L C 2.410 179.110 176.870 -0.284 0.000 1.085 138 L CA 1.737 56.357 54.840 -0.366 0.000 0.755 138 L CB -0.563 41.102 42.059 -0.657 0.000 0.904 138 L HN 0.341 nan 8.230 nan 0.000 0.435 139 R N -1.110 119.292 120.500 -0.163 0.000 2.081 139 R HA -0.169 4.168 4.340 -0.006 0.000 0.235 139 R C 2.159 178.418 176.300 -0.068 0.000 1.131 139 R CA 1.570 57.609 56.100 -0.100 0.000 0.960 139 R CB -0.719 29.549 30.300 -0.054 0.000 0.856 139 R HN 0.293 nan 8.270 nan 0.000 0.436 140 L N 1.111 122.319 121.223 -0.025 0.000 2.017 140 L HA -0.126 4.210 4.340 -0.006 0.000 0.208 140 L C 2.054 178.915 176.870 -0.014 0.000 1.073 140 L CA 1.565 56.441 54.840 0.059 0.000 0.745 140 L CB -0.387 41.785 42.059 0.187 0.000 0.894 140 L HN 0.128 nan 8.230 nan 0.000 0.432 141 L N -0.735 120.351 121.223 -0.229 0.000 2.042 141 L HA -0.219 4.118 4.340 -0.006 0.000 0.210 141 L C 2.540 179.228 176.870 -0.304 0.000 1.076 141 L CA 1.541 56.055 54.840 -0.543 0.000 0.749 141 L CB -0.495 41.002 42.059 -0.938 0.000 0.893 141 L HN 0.325 nan 8.230 nan 0.000 0.432 142 E N 0.190 120.251 120.200 -0.232 0.000 2.208 142 E HA -0.142 4.204 4.350 -0.006 0.000 0.193 142 E C 2.021 178.621 176.600 0.001 0.000 0.988 142 E CA 1.214 57.605 56.400 -0.016 0.000 0.828 142 E CB 0.014 29.699 29.700 -0.025 0.000 0.763 142 E HN 0.371 nan 8.360 nan 0.000 0.478 143 A N -0.144 122.669 122.820 -0.012 0.000 1.929 143 A HA -0.038 4.278 4.320 -0.006 0.000 0.216 143 A C 2.402 180.022 177.584 0.060 0.000 1.176 143 A CA 1.253 53.302 52.037 0.020 0.000 0.628 143 A CB -0.487 18.525 19.000 0.020 0.000 0.816 143 A HN 0.189 nan 8.150 nan 0.000 0.444 144 V N -0.055 119.897 119.914 0.063 0.000 2.379 144 V HA -0.189 3.928 4.120 -0.006 0.000 0.245 144 V C 2.625 178.786 176.094 0.112 0.000 1.044 144 V CA 2.088 64.460 62.300 0.120 0.000 1.036 144 V CB -0.708 31.191 31.823 0.127 0.000 0.664 144 V HN 0.632 nan 8.190 nan 0.000 0.453 145 R N 0.006 120.537 120.500 0.053 0.000 2.075 145 R HA -0.139 4.198 4.340 -0.006 0.000 0.232 145 R C 2.443 178.719 176.300 -0.040 0.000 1.126 145 R CA 1.860 57.953 56.100 -0.011 0.000 0.963 145 R CB -0.258 30.008 30.300 -0.057 0.000 0.858 145 R HN 0.493 nan 8.270 nan 0.000 0.435 146 S N -0.386 115.309 115.700 -0.009 0.000 2.402 146 S HA -0.165 4.302 4.470 -0.006 0.000 0.229 146 S C 1.529 176.147 174.600 0.029 0.000 1.021 146 S CA 1.415 59.608 58.200 -0.012 0.000 0.974 146 S CB -0.394 62.807 63.200 0.001 0.000 0.800 146 S HN 0.543 nan 8.310 nan 0.000 0.484 147 H N 2.083 121.139 119.070 -0.023 0.000 2.299 147 H HA -0.076 4.477 4.556 -0.006 0.000 0.302 147 H C 2.375 177.696 175.328 -0.011 0.000 1.078 147 H CA 2.387 58.428 56.048 -0.011 0.000 1.323 147 H CB -0.830 28.937 29.762 0.008 0.000 1.381 147 H HN 0.409 nan 8.280 nan 0.000 0.498 148 T N -1.056 113.420 114.554 -0.130 0.000 2.881 148 T HA -0.108 4.239 4.350 -0.006 0.000 0.270 148 T C 2.010 176.622 174.700 -0.146 0.000 1.068 148 T CA 1.359 63.351 62.100 -0.180 0.000 1.131 148 T CB -0.280 68.565 68.868 -0.039 0.000 0.871 148 T HN 0.242 nan 8.240 nan 0.000 0.479 149 I N 1.867 122.370 120.570 -0.111 0.000 2.480 149 I HA 0.064 4.231 4.170 -0.006 0.000 0.251 149 I C 2.203 178.266 176.117 -0.089 0.000 1.124 149 I CA 1.100 62.345 61.300 -0.092 0.000 1.444 149 I CB -1.005 36.939 38.000 -0.093 0.000 1.098 149 I HN 0.310 nan 8.210 nan 0.000 0.428 150 D N 0.289 120.632 120.400 -0.095 0.000 2.289 150 D HA -0.097 4.540 4.640 -0.006 0.000 0.207 150 D C 2.045 178.286 176.300 -0.098 0.000 0.966 150 D CA 1.100 55.055 54.000 -0.075 0.000 0.868 150 D CB 0.397 41.171 40.800 -0.043 0.000 0.943 150 D HN 0.254 nan 8.370 nan 0.000 0.514 151 S N -2.242 113.352 115.700 -0.177 0.000 2.520 151 S HA 0.336 4.803 4.470 -0.006 0.000 0.219 151 S C 1.860 176.372 174.600 -0.147 0.000 1.028 151 S CA 0.444 58.535 58.200 -0.183 0.000 0.921 151 S CB 0.629 63.628 63.200 -0.334 0.000 0.844 151 S HN 0.310 nan 8.310 nan 0.000 0.495 152 G N 1.965 110.679 108.800 -0.142 0.000 2.184 152 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.264 152 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.264 152 G C 0.259 175.107 174.900 -0.087 0.000 0.975 152 G CA 0.260 45.305 45.100 -0.091 0.000 0.642 152 G HN 0.615 nan 8.290 nan 0.000 0.536 153 R N 0.106 120.524 120.500 -0.137 0.000 2.726 153 R HA 0.537 4.873 4.340 -0.006 0.000 0.272 153 R C -0.106 176.167 176.300 -0.045 0.000 1.097 153 R CA 0.499 56.547 56.100 -0.086 0.000 1.198 153 R CB 0.322 30.565 30.300 -0.096 0.000 1.114 153 R HN 0.171 nan 8.270 nan 0.000 0.550 154 T N 0.768 115.325 114.554 0.004 0.000 2.856 154 T HA 0.479 4.825 4.350 -0.006 0.000 0.283 154 T C -0.848 173.888 174.700 0.061 0.000 1.008 154 T CA -0.618 61.500 62.100 0.029 0.000 0.997 154 T CB 1.755 70.634 68.868 0.017 0.000 0.992 154 T HN 0.176 nan 8.240 nan 0.000 0.454 155 V N 3.175 123.142 119.914 0.088 0.000 2.760 155 V HA 0.459 4.576 4.120 -0.006 0.000 0.309 155 V C -0.480 175.681 176.094 0.112 0.000 1.077 155 V CA -1.109 61.259 62.300 0.113 0.000 0.910 155 V CB 2.244 34.177 31.823 0.182 0.000 1.008 155 V HN 0.729 nan 8.190 nan 0.000 0.424 156 K N 3.061 123.490 120.400 0.048 0.000 2.183 156 K HA 0.549 4.865 4.320 -0.006 0.000 0.274 156 K C -1.512 175.177 176.600 0.149 0.000 1.009 156 K CA -0.573 55.740 56.287 0.043 0.000 0.888 156 K CB 1.887 34.239 32.500 -0.247 0.000 1.078 156 K HN 0.689 nan 8.250 nan 0.000 0.459 157 Y N 2.445 122.818 120.300 0.121 0.000 2.364 157 Y HA 0.268 4.814 4.550 -0.005 0.000 0.340 157 Y C -1.446 174.488 175.900 0.057 0.000 0.975 157 Y CA -1.015 57.112 58.100 0.045 0.000 1.089 157 Y CB 1.166 39.663 38.460 0.062 0.000 1.192 157 Y HN 0.554 nan 8.280 nan 0.000 0.454 158 Y N 5.660 125.684 120.300 -0.461 0.000 2.341 158 Y HA 0.478 5.025 4.550 -0.005 0.000 0.338 158 Y C -1.225 174.480 175.900 -0.325 0.000 0.965 158 Y CA -0.802 57.134 58.100 -0.274 0.000 1.108 158 Y CB 1.322 39.611 38.460 -0.285 0.000 1.180 158 Y HN 0.647 nan 8.280 nan 0.000 0.458 159 Q N 4.916 124.192 119.800 -0.874 0.000 2.322 159 Q HA 0.658 4.994 4.340 -0.006 0.000 0.265 159 Q C -1.309 174.175 176.000 -0.859 0.000 0.985 159 Q CA -0.626 54.824 55.803 -0.588 0.000 0.849 159 Q CB 1.657 30.276 28.738 -0.199 0.000 1.274 159 Q HN 0.794 nan 8.270 nan 0.000 0.449 160 A N 3.998 126.565 122.820 -0.422 0.000 2.915 160 A HA 0.574 4.891 4.320 -0.006 0.000 0.292 160 A C 0.560 178.085 177.584 -0.098 0.000 1.632 160 A CA 0.201 52.158 52.037 -0.133 0.000 1.337 160 A CB -0.891 18.183 19.000 0.122 0.000 1.111 160 A HN 0.793 nan 8.150 nan 0.000 0.569 161 G N 0.399 109.119 108.800 -0.134 0.000 2.599 161 G HA2 0.463 4.420 3.960 -0.006 0.000 0.264 161 G HA3 0.463 4.420 3.960 -0.006 0.000 0.264 161 G C 0.060 174.897 174.900 -0.106 0.000 1.200 161 G CA 0.292 45.309 45.100 -0.138 0.000 0.896 161 G HN 0.906 nan 8.290 nan 0.000 0.536 162 S N -2.059 113.498 115.700 -0.237 0.000 2.569 162 S HA 0.435 4.901 4.470 -0.006 0.000 0.280 162 S C 1.301 175.638 174.600 -0.438 0.000 1.111 162 S CA 0.250 58.325 58.200 -0.209 0.000 0.887 162 S CB 1.541 64.688 63.200 -0.089 0.000 1.095 162 S HN 1.075 nan 8.310 nan 0.000 0.476 163 S N 2.132 117.540 115.700 -0.486 0.000 2.447 163 S HA -0.084 4.382 4.470 -0.006 0.000 0.233 163 S C 1.399 175.738 174.600 -0.435 0.000 1.006 163 S CA 1.287 59.037 58.200 -0.750 0.000 0.957 163 S CB -0.551 61.682 63.200 -1.613 0.000 0.773 163 S HN 0.774 nan 8.310 nan 0.000 0.507 164 E N 1.735 121.760 120.200 -0.293 0.000 2.209 164 E HA -0.073 4.274 4.350 -0.006 0.000 0.196 164 E C 1.824 178.275 176.600 -0.248 0.000 0.993 164 E CA 1.232 57.547 56.400 -0.142 0.000 0.819 164 E CB -0.606 29.125 29.700 0.052 0.000 0.745 164 E HN 0.657 nan 8.360 nan 0.000 0.477 165 M N -1.122 118.152 119.600 -0.543 0.000 2.202 165 M HA -0.137 4.340 4.480 -0.006 0.000 0.262 165 M C 1.542 177.562 176.300 -0.466 0.000 1.063 165 M CA 1.293 56.118 55.300 -0.792 0.000 1.097 165 M CB -0.329 31.345 32.600 -1.543 0.000 1.382 165 M HN 0.150 nan 8.290 nan 0.000 0.413 166 F N 0.259 120.162 119.950 -0.078 0.000 2.293 166 F HA -0.001 4.523 4.527 -0.006 0.000 0.300 166 F C 2.114 177.979 175.800 0.108 0.000 1.086 166 F CA 0.438 58.515 58.000 0.128 0.000 1.375 166 F CB -0.863 38.186 39.000 0.082 0.000 1.045 166 F HN 0.359 nan 8.300 nan 0.000 0.516 167 G N 1.079 109.992 108.800 0.189 0.000 2.660 167 G HA2 -0.473 3.484 3.960 -0.006 0.000 0.321 167 G HA3 -0.473 3.484 3.960 -0.006 0.000 0.321 167 G C 1.204 176.204 174.900 0.167 0.000 1.246 167 G CA 1.069 46.272 45.100 0.172 0.000 1.000 167 G HN 0.491 nan 8.290 nan 0.000 0.550 168 S N -0.413 115.378 115.700 0.152 0.000 2.603 168 S HA 0.281 4.748 4.470 -0.006 0.000 0.220 168 S C 1.039 175.644 174.600 0.007 0.000 0.967 168 S CA 1.397 59.617 58.200 0.033 0.000 0.920 168 S CB -0.157 62.991 63.200 -0.086 0.000 0.773 168 S HN 0.996 nan 8.310 nan 0.000 0.529 169 T N 6.215 120.823 114.554 0.090 0.000 2.829 169 T HA 0.200 4.546 4.350 -0.006 0.000 0.293 169 T C -2.272 172.449 174.700 0.035 0.000 0.970 169 T CA -0.722 61.422 62.100 0.072 0.000 1.168 169 T CB 0.445 69.409 68.868 0.160 0.000 0.911 169 T HN 0.370 nan 8.240 nan 0.000 0.535 170 P HA 0.180 nan 4.420 nan 0.000 0.269 170 P C -2.487 174.792 177.300 -0.036 0.000 1.215 170 P CA -1.390 61.702 63.100 -0.014 0.000 0.780 170 P CB -0.036 31.652 31.700 -0.020 0.000 0.898 171 P HA 0.258 nan 4.420 nan 0.000 0.276 171 P C -2.139 175.122 177.300 -0.064 0.000 1.261 171 P CA -1.463 61.602 63.100 -0.058 0.000 0.800 171 P CB -0.980 30.698 31.700 -0.037 0.000 1.066 172 P HA 0.263 nan 4.420 nan 0.000 0.275 172 P C -0.932 176.277 177.300 -0.151 0.000 1.228 172 P CA -0.110 62.929 63.100 -0.102 0.000 0.786 172 P CB 0.629 32.272 31.700 -0.096 0.000 0.927 173 Q N 0.824 120.509 119.800 -0.192 0.000 2.307 173 Q HA 0.470 4.806 4.340 -0.006 0.000 0.262 173 Q C 0.148 175.970 176.000 -0.295 0.000 0.961 173 Q CA -0.320 55.232 55.803 -0.419 0.000 0.882 173 Q CB 1.625 29.893 28.738 -0.783 0.000 1.264 173 Q HN 0.561 nan 8.270 nan 0.000 0.446 174 S N 0.803 116.352 115.700 -0.252 0.000 2.806 174 S HA 0.392 4.859 4.470 -0.006 0.000 0.315 174 S C 0.484 175.143 174.600 0.099 0.000 1.127 174 S CA -0.790 57.386 58.200 -0.040 0.000 0.918 174 S CB 0.999 64.178 63.200 -0.036 0.000 1.240 174 S HN 0.495 nan 8.310 nan 0.000 0.552 175 E N 1.140 121.428 120.200 0.147 0.000 2.136 175 E HA -0.147 4.200 4.350 -0.006 0.000 0.202 175 E C 1.962 178.638 176.600 0.128 0.000 1.019 175 E CA 2.427 58.932 56.400 0.175 0.000 0.819 175 E CB -0.742 28.992 29.700 0.058 0.000 0.739 175 E HN 0.881 nan 8.360 nan 0.000 0.458 176 T N -2.825 111.756 114.554 0.046 0.000 3.100 176 T HA 0.075 4.421 4.350 -0.006 0.000 0.253 176 T C 0.777 175.461 174.700 -0.026 0.000 1.118 176 T CA -0.030 62.066 62.100 -0.007 0.000 1.058 176 T CB -0.260 68.599 68.868 -0.015 0.000 0.953 176 T HN -0.121 nan 8.240 nan 0.000 0.515 177 T N 5.649 120.203 114.554 -0.000 0.000 2.905 177 T HA 0.189 4.536 4.350 -0.006 0.000 0.299 177 T C -2.297 172.430 174.700 0.045 0.000 1.024 177 T CA -0.670 61.408 62.100 -0.037 0.000 1.151 177 T CB 0.517 69.210 68.868 -0.292 0.000 0.987 177 T HN 0.341 nan 8.240 nan 0.000 0.535 178 P HA 0.118 nan 4.420 nan 0.000 0.268 178 P C -0.689 176.739 177.300 0.213 0.000 1.205 178 P CA -0.317 62.783 63.100 0.001 0.000 0.771 178 P CB 0.352 32.079 31.700 0.044 0.000 0.858 179 F N 1.671 121.733 119.950 0.186 0.000 2.396 179 F HA 0.254 4.778 4.527 -0.006 0.000 0.343 179 F C 1.264 177.146 175.800 0.136 0.000 1.104 179 F CA -0.198 57.877 58.000 0.125 0.000 1.161 179 F CB -0.003 38.992 39.000 -0.008 0.000 1.146 179 F HN 0.479 nan 8.300 nan 0.000 0.522 180 H N 3.134 122.358 119.070 0.256 0.000 2.514 180 H HA 0.289 4.841 4.556 -0.006 0.000 0.226 180 H C -2.668 172.718 175.328 0.097 0.000 1.421 180 H CA -1.959 54.178 56.048 0.148 0.000 1.394 180 H CB 0.566 30.404 29.762 0.127 0.000 1.701 180 H HN 0.247 nan 8.280 nan 0.000 0.515 181 P HA -0.062 nan 4.420 nan 0.000 0.264 181 P C 0.093 177.440 177.300 0.079 0.000 1.179 181 P CA 0.090 63.193 63.100 0.006 0.000 0.763 181 P CB 1.070 32.711 31.700 -0.098 0.000 0.806 182 R N 0.575 121.143 120.500 0.113 0.000 2.543 182 R HA 0.233 4.569 4.340 -0.006 0.000 0.323 182 R C 0.443 176.866 176.300 0.205 0.000 1.002 182 R CA 0.031 56.243 56.100 0.187 0.000 1.106 182 R CB 0.116 30.546 30.300 0.217 0.000 1.280 182 R HN 0.702 nan 8.270 nan 0.000 0.549 183 S N -1.868 113.846 115.700 0.023 0.000 2.588 183 S HA 0.409 4.876 4.470 -0.006 0.000 0.269 183 S C -2.682 171.751 174.600 -0.279 0.000 1.157 183 S CA -1.079 56.945 58.200 -0.293 0.000 0.824 183 S CB 2.713 65.697 63.200 -0.361 0.000 1.126 183 S HN -0.300 nan 8.310 nan 0.000 0.464 184 P HA -0.078 nan 4.420 nan 0.000 0.215 184 P C 1.232 178.449 177.300 -0.137 0.000 1.153 184 P CA 1.081 64.055 63.100 -0.210 0.000 0.853 184 P CB -0.205 31.376 31.700 -0.199 0.000 0.788 185 Y N 0.985 121.144 120.300 -0.234 0.000 2.097 185 Y HA -0.265 4.281 4.550 -0.006 0.000 0.282 185 Y C 2.334 178.139 175.900 -0.158 0.000 1.152 185 Y CA 2.051 60.059 58.100 -0.152 0.000 1.136 185 Y CB -1.119 37.268 38.460 -0.123 0.000 0.975 185 Y HN -0.114 nan 8.280 nan 0.000 0.498 186 A N 0.758 123.454 122.820 -0.208 0.000 1.902 186 A HA -0.126 4.190 4.320 -0.006 0.000 0.217 186 A C 2.424 179.793 177.584 -0.359 0.000 1.181 186 A CA 2.085 53.927 52.037 -0.325 0.000 0.623 186 A CB -1.586 17.345 19.000 -0.115 0.000 0.818 186 A HN 0.694 nan 8.150 nan 0.000 0.443 187 A N -0.757 121.918 122.820 -0.241 0.000 1.969 187 A HA -0.029 4.288 4.320 -0.006 0.000 0.218 187 A C 2.402 179.853 177.584 -0.222 0.000 1.169 187 A CA 1.947 53.864 52.037 -0.199 0.000 0.635 187 A CB -0.706 18.217 19.000 -0.128 0.000 0.810 187 A HN 0.444 nan 8.150 nan 0.000 0.445 188 S N -0.336 115.216 115.700 -0.246 0.000 2.383 188 S HA -0.077 4.390 4.470 -0.006 0.000 0.227 188 S C 1.983 176.410 174.600 -0.290 0.000 1.026 188 S CA 1.087 59.157 58.200 -0.217 0.000 0.981 188 S CB -0.112 62.977 63.200 -0.185 0.000 0.818 188 S HN 0.438 nan 8.310 nan 0.000 0.472 189 K N 1.007 121.130 120.400 -0.462 0.000 2.097 189 K HA 0.077 4.394 4.320 -0.006 0.000 0.205 189 K C 2.216 178.561 176.600 -0.427 0.000 1.050 189 K CA 0.613 56.613 56.287 -0.480 0.000 0.938 189 K CB -0.859 31.242 32.500 -0.665 0.000 0.718 189 K HN 0.377 nan 8.250 nan 0.000 0.442 190 C N 0.625 119.646 119.300 -0.465 0.000 2.429 190 C HA -0.077 4.380 4.460 -0.006 0.000 0.277 190 C C 2.825 177.722 174.990 -0.155 0.000 1.262 190 C CA 0.844 59.598 59.018 -0.440 0.000 1.733 190 C CB -0.909 26.642 27.740 -0.314 0.000 2.010 190 C HN 0.499 nan 8.230 nan 0.000 0.483 191 A N 0.630 123.333 122.820 -0.194 0.000 1.877 191 A HA 0.065 4.382 4.320 -0.006 0.000 0.216 191 A C 2.396 179.706 177.584 -0.458 0.000 1.186 191 A CA 2.091 53.927 52.037 -0.335 0.000 0.620 191 A CB -1.050 17.784 19.000 -0.277 0.000 0.822 191 A HN 0.565 nan 8.150 nan 0.000 0.443 192 A N -0.939 121.771 122.820 -0.183 0.000 1.940 192 A HA -0.216 4.100 4.320 -0.006 0.000 0.219 192 A C 1.983 179.522 177.584 -0.074 0.000 1.176 192 A CA 2.238 54.268 52.037 -0.012 0.000 0.631 192 A CB -0.948 18.029 19.000 -0.037 0.000 0.814 192 A HN 0.806 nan 8.150 nan 0.000 0.446 193 H N -2.092 116.816 119.070 -0.271 0.000 2.290 193 H HA -0.223 4.330 4.556 -0.006 0.000 0.298 193 H C 1.837 176.963 175.328 -0.338 0.000 1.087 193 H CA 2.493 58.327 56.048 -0.357 0.000 1.291 193 H CB -0.330 29.114 29.762 -0.531 0.000 1.369 193 H HN 0.676 nan 8.280 nan 0.000 0.492 194 W N -0.479 120.805 121.300 -0.027 0.000 2.402 194 W HA -0.102 4.555 4.660 -0.005 0.000 0.286 194 W C 1.989 178.483 176.519 -0.042 0.000 1.221 194 W CA 0.824 58.134 57.345 -0.058 0.000 1.257 194 W CB -0.308 29.103 29.460 -0.082 0.000 1.120 194 W HN 0.269 nan 8.180 nan 0.000 0.551 195 Y N -0.198 120.204 120.300 0.170 0.000 2.181 195 Y HA -0.269 4.277 4.550 -0.006 0.000 0.288 195 Y C 2.557 178.462 175.900 0.009 0.000 1.146 195 Y CA 1.243 59.390 58.100 0.077 0.000 1.164 195 Y CB -0.822 37.612 38.460 -0.044 0.000 0.982 195 Y HN -0.194 nan 8.280 nan 0.000 0.515 196 T N -0.480 114.111 114.554 0.063 0.000 2.737 196 T HA -0.160 4.186 4.350 -0.006 0.000 0.265 196 T C 2.023 176.704 174.700 -0.031 0.000 1.038 196 T CA 1.431 63.497 62.100 -0.057 0.000 1.144 196 T CB -0.652 68.138 68.868 -0.129 0.000 0.866 196 T HN 0.083 nan 8.240 nan 0.000 0.434 197 V N 2.473 122.324 119.914 -0.104 0.000 2.407 197 V HA -0.188 3.929 4.120 -0.006 0.000 0.248 197 V C 2.455 178.611 176.094 0.103 0.000 1.055 197 V CA 1.568 63.831 62.300 -0.062 0.000 1.049 197 V CB -0.698 31.056 31.823 -0.115 0.000 0.662 197 V HN 0.596 nan 8.190 nan 0.000 0.455 198 N N -0.835 117.994 118.700 0.215 0.000 2.120 198 N HA -0.210 4.527 4.740 -0.006 0.000 0.188 198 N C 1.939 177.548 175.510 0.164 0.000 1.024 198 N CA 1.410 54.584 53.050 0.205 0.000 0.852 198 N CB -0.116 38.543 38.487 0.287 0.000 1.003 198 N HN 0.477 nan 8.380 nan 0.000 0.424 199 Y N 1.419 121.752 120.300 0.053 0.000 2.352 199 Y HA -0.026 4.521 4.550 -0.006 0.000 0.292 199 Y C 2.631 178.575 175.900 0.074 0.000 1.136 199 Y CA 0.819 58.993 58.100 0.123 0.000 1.227 199 Y CB -0.314 38.202 38.460 0.094 0.000 0.991 199 Y HN 0.088 nan 8.280 nan 0.000 0.545 200 R N 0.490 121.069 120.500 0.131 0.000 2.057 200 R HA -0.129 4.207 4.340 -0.006 0.000 0.229 200 R C 1.928 178.224 176.300 -0.008 0.000 1.136 200 R CA 1.802 57.928 56.100 0.043 0.000 0.952 200 R CB -0.142 30.148 30.300 -0.017 0.000 0.848 200 R HN 0.324 nan 8.270 nan 0.000 0.430 201 E N -0.177 120.008 120.200 -0.024 0.000 2.106 201 E HA -0.140 4.206 4.350 -0.006 0.000 0.192 201 E C 1.836 178.355 176.600 -0.135 0.000 0.984 201 E CA 1.091 57.457 56.400 -0.057 0.000 0.806 201 E CB 0.005 29.689 29.700 -0.027 0.000 0.750 201 E HN 0.474 nan 8.360 nan 0.000 0.458 202 A N 0.257 122.925 122.820 -0.253 0.000 1.903 202 A HA -0.057 4.259 4.320 -0.006 0.000 0.213 202 A C 1.322 178.553 177.584 -0.588 0.000 1.185 202 A CA 0.819 52.542 52.037 -0.522 0.000 0.628 202 A CB -0.268 18.210 19.000 -0.870 0.000 0.830 202 A HN 0.273 nan 8.150 nan 0.000 0.446 203 Y N -1.379 118.844 120.300 -0.129 0.000 2.481 203 Y HA 0.396 4.942 4.550 -0.006 0.000 0.247 203 Y C 1.667 177.538 175.900 -0.048 0.000 1.151 203 Y CA 0.078 58.111 58.100 -0.112 0.000 1.238 203 Y CB 0.460 38.813 38.460 -0.177 0.000 1.179 203 Y HN 0.400 nan 8.280 nan 0.000 0.524 204 G N 1.391 110.231 108.800 0.067 0.000 2.168 204 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.257 204 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.257 204 G C -0.000 174.960 174.900 0.101 0.000 0.997 204 G CA 0.231 45.367 45.100 0.060 0.000 0.708 204 G HN 0.287 nan 8.290 nan 0.000 0.520 205 L N 0.115 121.420 121.223 0.137 0.000 2.456 205 L HA 0.623 4.960 4.340 -0.006 0.000 0.272 205 L C 0.546 177.517 176.870 0.168 0.000 1.189 205 L CA -0.792 54.147 54.840 0.165 0.000 0.846 205 L CB 0.254 42.420 42.059 0.178 0.000 1.111 205 L HN 0.157 nan 8.230 nan 0.000 0.475 206 F N 5.770 125.767 119.950 0.079 0.000 2.651 206 F HA 0.509 5.033 4.527 -0.005 0.000 0.347 206 F C 0.278 176.143 175.800 0.108 0.000 1.284 206 F CA -0.174 57.873 58.000 0.079 0.000 1.175 206 F CB -0.430 38.612 39.000 0.071 0.000 1.542 206 F HN 0.609 nan 8.300 nan 0.000 0.661 207 A N 4.691 127.578 122.820 0.111 0.000 2.330 207 A HA 0.680 4.996 4.320 -0.006 0.000 0.313 207 A C -1.053 176.553 177.584 0.037 0.000 1.124 207 A CA -0.516 51.622 52.037 0.168 0.000 0.774 207 A CB 0.391 19.444 19.000 0.088 0.000 1.198 207 A HN 0.622 nan 8.150 nan 0.000 0.465 208 C N 1.689 121.056 119.300 0.111 0.000 2.493 208 C HA 0.594 5.051 4.460 -0.006 0.000 0.326 208 C C -0.016 174.946 174.990 -0.047 0.000 1.200 208 C CA -0.992 58.059 59.018 0.056 0.000 1.739 208 C CB 1.399 29.280 27.740 0.235 0.000 2.300 208 C HN 0.846 nan 8.230 nan 0.000 0.500 209 N N 1.095 119.742 118.700 -0.087 0.000 2.469 209 N HA 0.364 5.100 4.740 -0.006 0.000 0.253 209 N C -0.140 175.365 175.510 -0.009 0.000 0.970 209 N CA 0.112 53.063 53.050 -0.166 0.000 0.940 209 N CB 1.891 40.230 38.487 -0.248 0.000 1.128 209 N HN 0.987 nan 8.380 nan 0.000 0.503 210 G N 2.477 111.226 108.800 -0.084 0.000 2.391 210 G HA2 0.351 4.307 3.960 -0.006 0.000 0.305 210 G HA3 0.351 4.307 3.960 -0.006 0.000 0.305 210 G C 0.334 175.299 174.900 0.107 0.000 1.072 210 G CA -0.439 44.779 45.100 0.196 0.000 1.016 210 G HN 0.597 nan 8.290 nan 0.000 0.418 211 I N 3.752 124.404 120.570 0.137 0.000 2.224 211 I HA 0.110 4.277 4.170 -0.006 0.000 0.293 211 I C -0.452 175.796 176.117 0.217 0.000 1.155 211 I CA -0.473 60.897 61.300 0.117 0.000 1.297 211 I CB 0.403 38.508 38.000 0.175 0.000 1.487 211 I HN 0.091 nan 8.210 nan 0.000 0.564 212 L N 5.455 126.793 121.223 0.191 0.000 2.326 212 L HA 0.388 4.725 4.340 -0.006 0.000 0.278 212 L C 0.021 177.126 176.870 0.392 0.000 1.092 212 L CA 0.206 55.240 54.840 0.323 0.000 0.810 212 L CB 0.364 42.613 42.059 0.317 0.000 1.153 212 L HN 0.170 nan 8.230 nan 0.000 0.439 213 F N 0.882 121.034 119.950 0.336 0.000 2.362 213 F HA 0.290 4.814 4.527 -0.006 0.000 0.311 213 F C 0.909 176.927 175.800 0.363 0.000 1.161 213 F CA -0.840 57.335 58.000 0.291 0.000 1.085 213 F CB 0.241 39.388 39.000 0.246 0.000 1.311 213 F HN 0.438 nan 8.300 nan 0.000 0.524 214 N N 1.149 120.035 118.700 0.311 0.000 2.292 214 N HA 0.007 4.744 4.740 -0.006 0.000 0.258 214 N C -0.879 174.793 175.510 0.271 0.000 1.261 214 N CA 0.574 53.732 53.050 0.181 0.000 0.845 214 N CB -0.284 38.261 38.487 0.096 0.000 1.064 214 N HN 0.430 nan 8.380 nan 0.000 0.471 215 H N -0.444 118.622 119.070 -0.007 0.000 2.856 215 H HA 0.501 5.054 4.556 -0.006 0.000 0.355 215 H C -0.921 174.328 175.328 -0.133 0.000 1.079 215 H CA -0.821 55.098 56.048 -0.216 0.000 1.240 215 H CB 1.261 30.582 29.762 -0.734 0.000 1.701 215 H HN 0.409 nan 8.280 nan 0.000 0.527 216 E N 1.846 122.053 120.200 0.011 0.000 2.396 216 E HA 0.654 5.001 4.350 -0.006 0.000 0.251 216 E C -0.211 176.452 176.600 0.104 0.000 0.949 216 E CA -1.054 55.342 56.400 -0.007 0.000 0.834 216 E CB 2.250 31.939 29.700 -0.018 0.000 1.309 216 E HN 0.793 nan 8.360 nan 0.000 0.405 217 S N -2.210 113.573 115.700 0.137 0.000 2.688 217 S HA 0.236 4.703 4.470 -0.006 0.000 0.266 217 S C -2.747 171.971 174.600 0.195 0.000 1.061 217 S CA -0.895 57.478 58.200 0.289 0.000 0.844 217 S CB 0.919 64.341 63.200 0.371 0.000 1.103 217 S HN 0.148 nan 8.310 nan 0.000 0.471 218 P HA 0.163 nan 4.420 nan 0.000 0.234 218 P C 0.665 178.026 177.300 0.102 0.000 1.167 218 P CA 0.618 63.787 63.100 0.115 0.000 0.763 218 P CB -0.066 31.691 31.700 0.095 0.000 0.835 219 R N -1.427 119.163 120.500 0.150 0.000 2.362 219 R HA 0.163 4.500 4.340 -0.006 0.000 0.227 219 R C 0.820 177.166 176.300 0.077 0.000 0.905 219 R CA -0.490 55.662 56.100 0.086 0.000 1.067 219 R CB -0.045 30.283 30.300 0.048 0.000 1.078 219 R HN -0.001 nan 8.270 nan 0.000 0.516 220 R N 1.643 122.190 120.500 0.077 0.000 2.698 220 R HA 0.031 4.368 4.340 -0.006 0.000 0.266 220 R C 0.081 176.440 176.300 0.100 0.000 1.026 220 R CA 0.216 56.335 56.100 0.032 0.000 1.102 220 R CB 0.166 30.465 30.300 -0.003 0.000 0.978 220 R HN 0.166 nan 8.270 nan 0.000 0.436 221 G N 2.486 111.403 108.800 0.194 0.000 2.380 221 G HA2 -0.007 3.950 3.960 -0.006 0.000 0.242 221 G HA3 -0.007 3.950 3.960 -0.006 0.000 0.242 221 G C -0.056 175.027 174.900 0.305 0.000 1.298 221 G CA -0.406 44.900 45.100 0.344 0.000 0.878 221 G HN 0.846 nan 8.290 nan 0.000 0.542 222 E N 1.477 121.759 120.200 0.137 0.000 2.409 222 E HA -0.111 4.236 4.350 -0.006 0.000 0.198 222 E C 1.596 178.198 176.600 0.005 0.000 1.024 222 E CA 0.635 57.073 56.400 0.062 0.000 0.861 222 E CB 0.103 29.819 29.700 0.028 0.000 0.788 222 E HN 0.693 nan 8.360 nan 0.000 0.521 223 N N -0.465 118.204 118.700 -0.051 0.000 2.398 223 N HA 0.037 4.774 4.740 -0.006 0.000 0.188 223 N C -0.418 174.950 175.510 -0.237 0.000 1.122 223 N CA -0.247 52.680 53.050 -0.206 0.000 0.866 223 N CB 0.298 38.565 38.487 -0.367 0.000 0.970 223 N HN -0.042 nan 8.380 nan 0.000 0.462 224 F N -0.153 119.822 119.950 0.041 0.000 2.379 224 F HA 0.127 4.651 4.527 -0.005 0.000 0.332 224 F C 1.459 177.199 175.800 -0.099 0.000 1.096 224 F CA -0.614 57.375 58.000 -0.019 0.000 1.105 224 F CB 0.936 39.900 39.000 -0.061 0.000 1.189 224 F HN -0.288 nan 8.300 nan 0.000 0.515 225 V N 2.092 122.022 119.914 0.027 0.000 2.282 225 V HA -0.332 3.784 4.120 -0.006 0.000 0.249 225 V C 2.219 178.125 176.094 -0.314 0.000 1.057 225 V CA 2.977 65.199 62.300 -0.129 0.000 1.032 225 V CB -0.569 31.194 31.823 -0.099 0.000 0.645 225 V HN 1.071 nan 8.190 nan 0.000 0.447 226 T N -1.242 113.028 114.554 -0.474 0.000 2.674 226 T HA -0.293 4.054 4.350 -0.006 0.000 0.265 226 T C 1.959 176.478 174.700 -0.302 0.000 1.039 226 T CA 1.720 63.313 62.100 -0.845 0.000 1.150 226 T CB -0.575 67.762 68.868 -0.884 0.000 0.864 226 T HN 0.398 nan 8.240 nan 0.000 0.427 227 R N 1.615 122.042 120.500 -0.122 0.000 2.115 227 R HA 0.114 4.451 4.340 -0.006 0.000 0.230 227 R C 2.480 178.768 176.300 -0.020 0.000 1.111 227 R CA 1.618 57.705 56.100 -0.022 0.000 0.976 227 R CB -0.581 29.744 30.300 0.041 0.000 0.870 227 R HN 0.606 nan 8.270 nan 0.000 0.445 228 K N 0.085 120.460 120.400 -0.042 0.000 2.032 228 K HA -0.128 4.188 4.320 -0.006 0.000 0.209 228 K C 1.901 178.486 176.600 -0.025 0.000 1.048 228 K CA 1.873 58.133 56.287 -0.045 0.000 0.927 228 K CB -0.175 32.269 32.500 -0.092 0.000 0.712 228 K HN 0.220 nan 8.250 nan 0.000 0.441 229 I N 1.068 121.620 120.570 -0.030 0.000 2.179 229 I HA -0.267 3.900 4.170 -0.006 0.000 0.242 229 I C 2.538 178.688 176.117 0.056 0.000 1.088 229 I CA 1.843 63.183 61.300 0.067 0.000 1.357 229 I CB -0.705 37.373 38.000 0.129 0.000 1.051 229 I HN 0.446 nan 8.210 nan 0.000 0.409 230 T N -1.208 113.377 114.554 0.051 0.000 2.867 230 T HA -0.191 4.156 4.350 -0.006 0.000 0.268 230 T C 1.962 176.629 174.700 -0.055 0.000 1.057 230 T CA 0.962 63.052 62.100 -0.017 0.000 1.136 230 T CB -0.288 68.587 68.868 0.010 0.000 0.874 230 T HN 0.117 nan 8.240 nan 0.000 0.466 231 R N 1.856 122.340 120.500 -0.027 0.000 2.075 231 R HA 0.262 4.599 4.340 -0.006 0.000 0.232 231 R C 2.621 178.899 176.300 -0.036 0.000 1.126 231 R CA 1.538 57.623 56.100 -0.026 0.000 0.963 231 R CB -1.131 29.166 30.300 -0.006 0.000 0.858 231 R HN 0.489 nan 8.270 nan 0.000 0.435 232 A N 0.537 123.344 122.820 -0.023 0.000 1.873 232 A HA -0.106 4.211 4.320 -0.006 0.000 0.215 232 A C 2.026 179.560 177.584 -0.084 0.000 1.186 232 A CA 1.405 53.437 52.037 -0.009 0.000 0.616 232 A CB -0.839 18.193 19.000 0.053 0.000 0.823 232 A HN 0.364 nan 8.150 nan 0.000 0.442 233 L N 0.433 121.541 121.223 -0.192 0.000 2.013 233 L HA -0.132 4.205 4.340 -0.006 0.000 0.212 233 L C 2.351 179.027 176.870 -0.324 0.000 1.073 233 L CA 2.606 57.160 54.840 -0.476 0.000 0.753 233 L CB -1.179 40.448 42.059 -0.721 0.000 0.890 233 L HN 0.309 nan 8.230 nan 0.000 0.432 234 G N -0.998 107.679 108.800 -0.205 0.000 2.418 234 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.217 234 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.217 234 G C 1.763 176.595 174.900 -0.113 0.000 1.158 234 G CA 0.832 45.844 45.100 -0.147 0.000 0.771 234 G HN 0.435 nan 8.290 nan 0.000 0.545 235 R N -0.307 120.143 120.500 -0.083 0.000 2.115 235 R HA 0.134 4.470 4.340 -0.006 0.000 0.230 235 R C 2.540 178.810 176.300 -0.050 0.000 1.111 235 R CA 0.702 56.774 56.100 -0.047 0.000 0.976 235 R CB -0.270 30.021 30.300 -0.015 0.000 0.870 235 R HN 0.391 nan 8.270 nan 0.000 0.445 236 I N 0.597 121.112 120.570 -0.091 0.000 2.252 236 I HA -0.241 3.925 4.170 -0.006 0.000 0.245 236 I C 2.350 178.401 176.117 -0.110 0.000 1.102 236 I CA 1.005 62.245 61.300 -0.100 0.000 1.385 236 I CB -0.134 37.726 38.000 -0.234 0.000 1.064 236 I HN -0.005 nan 8.210 nan 0.000 0.414 237 K N 1.203 121.509 120.400 -0.158 0.000 2.063 237 K HA -0.156 4.161 4.320 -0.006 0.000 0.208 237 K C 1.729 178.286 176.600 -0.071 0.000 1.048 237 K CA 1.833 58.044 56.287 -0.128 0.000 0.928 237 K CB -0.367 32.037 32.500 -0.160 0.000 0.713 237 K HN 0.361 nan 8.250 nan 0.000 0.442 238 V N -3.293 116.585 119.914 -0.061 0.000 3.623 238 V HA 0.350 4.467 4.120 -0.006 0.000 0.271 238 V C 1.085 177.169 176.094 -0.015 0.000 1.248 238 V CA 0.609 62.886 62.300 -0.038 0.000 1.156 238 V CB -0.446 31.353 31.823 -0.039 0.000 0.870 238 V HN 0.385 nan 8.190 nan 0.000 0.453 239 G N 0.665 109.463 108.800 -0.005 0.000 2.132 239 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.234 239 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.234 239 G C 0.408 175.323 174.900 0.025 0.000 0.989 239 G CA 0.493 45.605 45.100 0.020 0.000 0.676 239 G HN 0.526 nan 8.290 nan 0.000 0.522 240 L N -0.791 120.441 121.223 0.016 0.000 2.446 240 L HA 0.346 4.682 4.340 -0.006 0.000 0.219 240 L C 1.243 178.137 176.870 0.040 0.000 1.116 240 L CA 0.887 55.741 54.840 0.024 0.000 0.844 240 L CB 0.348 42.415 42.059 0.013 0.000 0.970 240 L HN 0.474 nan 8.230 nan 0.000 0.457 241 Q N -1.179 118.649 119.800 0.046 0.000 2.416 241 Q HA 0.222 4.559 4.340 -0.006 0.000 0.281 241 Q C 0.138 176.201 176.000 0.105 0.000 1.067 241 Q CA 0.079 55.926 55.803 0.073 0.000 0.809 241 Q CB 2.249 31.026 28.738 0.064 0.000 1.418 241 Q HN 0.089 nan 8.270 nan 0.000 0.411 242 T N -2.362 112.273 114.554 0.135 0.000 2.964 242 T HA 0.430 4.776 4.350 -0.006 0.000 0.250 242 T C 0.194 175.024 174.700 0.218 0.000 0.982 242 T CA 0.525 62.740 62.100 0.192 0.000 0.959 242 T CB 0.284 69.234 68.868 0.136 0.000 1.141 242 T HN 0.505 nan 8.240 nan 0.000 0.494 243 K N 0.823 121.291 120.400 0.113 0.000 2.375 243 K HA 0.852 5.168 4.320 -0.006 0.000 0.249 243 K C -1.463 175.069 176.600 -0.113 0.000 0.942 243 K CA -1.066 55.192 56.287 -0.047 0.000 0.806 243 K CB 1.640 33.999 32.500 -0.235 0.000 1.227 243 K HN 0.385 nan 8.250 nan 0.000 0.430 244 L N 2.161 123.256 121.223 -0.214 0.000 2.372 244 L HA 0.727 5.063 4.340 -0.006 0.000 0.273 244 L C -1.732 175.001 176.870 -0.229 0.000 0.989 244 L CA -0.850 53.932 54.840 -0.096 0.000 0.841 244 L CB 0.636 42.756 42.059 0.101 0.000 1.225 244 L HN 0.607 nan 8.230 nan 0.000 0.414 245 F N 5.864 125.889 119.950 0.125 0.000 2.411 245 F HA 0.639 5.163 4.527 -0.006 0.000 0.350 245 F C 0.110 175.951 175.800 0.070 0.000 1.114 245 F CA -0.261 57.841 58.000 0.171 0.000 1.135 245 F CB 0.944 40.127 39.000 0.306 0.000 1.120 245 F HN 0.323 nan 8.300 nan 0.000 0.495 246 L N 1.196 122.563 121.223 0.240 0.000 2.250 246 L HA 0.813 5.150 4.340 -0.006 0.000 0.252 246 L C 0.678 177.608 176.870 0.101 0.000 1.054 246 L CA -0.828 54.045 54.840 0.056 0.000 0.856 246 L CB 1.711 43.748 42.059 -0.035 0.000 1.443 246 L HN 0.712 nan 8.230 nan 0.000 0.427 247 G N -0.689 108.015 108.800 -0.160 0.000 3.345 247 G HA2 0.056 4.013 3.960 -0.006 0.000 0.202 247 G HA3 0.056 4.013 3.960 -0.006 0.000 0.202 247 G C -0.502 173.919 174.900 -0.798 0.000 1.740 247 G CA -0.156 44.513 45.100 -0.717 0.000 0.806 247 G HN 0.521 nan 8.290 nan 0.000 0.718 248 N N 1.033 119.205 118.700 -0.879 0.000 2.416 248 N HA 0.166 4.903 4.740 -0.006 0.000 0.265 248 N C 1.021 176.502 175.510 -0.048 0.000 1.195 248 N CA 0.044 52.982 53.050 -0.186 0.000 0.943 248 N CB 0.543 39.050 38.487 0.033 0.000 1.115 248 N HN 0.238 nan 8.380 nan 0.000 0.481 249 L N 1.791 123.034 121.223 0.034 0.000 2.567 249 L HA 0.105 4.441 4.340 -0.006 0.000 0.225 249 L C 1.318 178.232 176.870 0.073 0.000 1.119 249 L CA 0.235 55.090 54.840 0.024 0.000 0.871 249 L CB -0.054 42.008 42.059 0.004 0.000 1.036 249 L HN 0.523 nan 8.230 nan 0.000 0.459 250 Q N 0.520 120.380 119.800 0.099 0.000 2.392 250 Q HA 0.238 4.574 4.340 -0.006 0.000 0.203 250 Q C 0.895 176.944 176.000 0.081 0.000 0.917 250 Q CA 0.072 55.935 55.803 0.100 0.000 0.939 250 Q CB 0.181 28.983 28.738 0.107 0.000 1.063 250 Q HN 0.334 nan 8.270 nan 0.000 0.516 251 A N 1.280 124.145 122.820 0.076 0.000 2.540 251 A HA 0.212 4.528 4.320 -0.006 0.000 0.239 251 A C 0.198 177.795 177.584 0.022 0.000 1.061 251 A CA 0.211 52.278 52.037 0.050 0.000 0.758 251 A CB 0.276 19.306 19.000 0.049 0.000 0.991 251 A HN 0.071 nan 8.150 nan 0.000 0.502 252 S N 1.975 117.655 115.700 -0.033 0.000 2.451 252 S HA 0.697 5.164 4.470 -0.006 0.000 0.301 252 S C -0.333 174.118 174.600 -0.249 0.000 1.116 252 S CA -0.805 57.330 58.200 -0.109 0.000 1.093 252 S CB 0.311 63.465 63.200 -0.077 0.000 1.017 252 S HN 0.707 nan 8.310 nan 0.000 0.482 253 R N 2.355 122.529 120.500 -0.543 0.000 2.837 253 R HA 0.399 4.736 4.340 -0.006 0.000 0.271 253 R C -1.565 174.301 176.300 -0.723 0.000 0.993 253 R CA -0.819 54.815 56.100 -0.778 0.000 0.931 253 R CB 1.321 30.785 30.300 -1.393 0.000 1.206 253 R HN 0.682 nan 8.270 nan 0.000 0.474 254 D N 1.490 121.662 120.400 -0.379 0.000 2.443 254 D HA 0.178 4.815 4.640 -0.006 0.000 0.221 254 D C -0.746 175.577 176.300 0.038 0.000 1.097 254 D CA -0.198 53.753 54.000 -0.082 0.000 0.865 254 D CB 0.527 41.375 40.800 0.079 0.000 1.034 254 D HN 0.235 nan 8.370 nan 0.000 0.511 255 W N 3.377 124.850 121.300 0.289 0.000 2.349 255 W HA 0.553 5.210 4.660 -0.006 0.000 0.309 255 W C 0.471 177.172 176.519 0.303 0.000 1.083 255 W CA -0.937 56.590 57.345 0.303 0.000 1.224 255 W CB 1.819 31.515 29.460 0.393 0.000 1.256 255 W HN 0.349 nan 8.180 nan 0.000 0.461 256 G N 1.968 111.005 108.800 0.396 0.000 2.788 256 G HA2 0.591 4.548 3.960 -0.006 0.000 0.293 256 G HA3 0.591 4.548 3.960 -0.006 0.000 0.293 256 G C -2.042 172.878 174.900 0.032 0.000 1.305 256 G CA -0.760 44.473 45.100 0.222 0.000 1.005 256 G HN 0.212 nan 8.290 nan 0.000 0.496 257 F N 1.368 121.239 119.950 -0.132 0.000 2.410 257 F HA 0.569 5.092 4.527 -0.007 0.000 0.349 257 F C 1.248 176.865 175.800 -0.305 0.000 1.117 257 F CA -0.952 56.947 58.000 -0.169 0.000 1.104 257 F CB 1.543 40.491 39.000 -0.086 0.000 1.122 257 F HN 0.557 nan 8.300 nan 0.000 0.483 258 A N 4.951 127.293 122.820 -0.796 0.000 1.948 258 A HA -0.110 4.207 4.320 -0.006 0.000 0.220 258 A C 2.287 179.161 177.584 -1.183 0.000 1.177 258 A CA 2.005 53.567 52.037 -0.791 0.000 0.636 258 A CB -1.614 17.092 19.000 -0.489 0.000 0.815 258 A HN 1.029 nan 8.150 nan 0.000 0.449 259 G N -0.346 107.020 108.800 -2.390 0.000 2.442 259 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.219 259 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.219 259 G C 1.125 175.675 174.900 -0.583 0.000 1.141 259 G CA 1.320 45.462 45.100 -1.596 0.000 0.763 259 G HN 0.498 nan 8.290 nan 0.000 0.554 260 D N -0.368 119.852 120.400 -0.301 0.000 2.123 260 D HA -0.047 4.589 4.640 -0.006 0.000 0.200 260 D C 2.155 178.648 176.300 0.322 0.000 0.976 260 D CA 0.635 54.750 54.000 0.191 0.000 0.831 260 D CB -0.330 40.745 40.800 0.458 0.000 0.974 260 D HN 0.330 nan 8.370 nan 0.000 0.469 261 Y N 1.160 121.372 120.300 -0.146 0.000 2.224 261 Y HA -0.134 4.412 4.550 -0.006 0.000 0.289 261 Y C 2.556 178.191 175.900 -0.441 0.000 1.146 261 Y CA 0.431 58.333 58.100 -0.330 0.000 1.182 261 Y CB -1.215 36.898 38.460 -0.580 0.000 0.983 261 Y HN -0.083 nan 8.280 nan 0.000 0.524 262 V N -1.567 118.175 119.914 -0.287 0.000 2.568 262 V HA -0.194 3.923 4.120 -0.006 0.000 0.253 262 V C 2.074 177.839 176.094 -0.548 0.000 1.072 262 V CA 2.138 64.204 62.300 -0.391 0.000 1.084 262 V CB -1.690 29.928 31.823 -0.341 0.000 0.676 262 V HN 0.394 nan 8.190 nan 0.000 0.469 263 E N 1.031 120.861 120.200 -0.617 0.000 2.106 263 E HA 0.003 4.350 4.350 -0.006 0.000 0.192 263 E C 2.257 178.732 176.600 -0.209 0.000 0.984 263 E CA 1.819 57.792 56.400 -0.711 0.000 0.806 263 E CB -0.953 28.473 29.700 -0.457 0.000 0.750 263 E HN 1.022 nan 8.360 nan 0.000 0.458 264 A N 0.238 122.843 122.820 -0.358 0.000 1.969 264 A HA -0.022 4.295 4.320 -0.006 0.000 0.218 264 A C 2.499 179.865 177.584 -0.364 0.000 1.169 264 A CA 1.763 53.465 52.037 -0.559 0.000 0.635 264 A CB -0.401 17.817 19.000 -1.303 0.000 0.810 264 A HN 0.529 nan 8.150 nan 0.000 0.445 265 M N -2.435 116.933 119.600 -0.387 0.000 2.080 265 M HA -0.183 4.294 4.480 -0.006 0.000 0.260 265 M C 2.166 178.417 176.300 -0.081 0.000 1.068 265 M CA 2.061 57.076 55.300 -0.475 0.000 1.109 265 M CB -0.483 31.661 32.600 -0.759 0.000 1.342 265 M HN 0.732 nan 8.290 nan 0.000 0.405 266 W N 1.497 122.710 121.300 -0.144 0.000 2.355 266 W HA -0.160 4.498 4.660 -0.004 0.000 0.309 266 W C 1.839 178.412 176.519 0.090 0.000 1.206 266 W CA 1.429 58.827 57.345 0.087 0.000 1.284 266 W CB -0.432 29.127 29.460 0.165 0.000 1.145 266 W HN 0.047 nan 8.180 nan 0.000 0.502 267 L N 0.210 121.447 121.223 0.024 0.000 2.043 267 L HA -0.331 4.005 4.340 -0.006 0.000 0.212 267 L C 2.631 179.359 176.870 -0.237 0.000 1.075 267 L CA 1.988 56.714 54.840 -0.189 0.000 0.752 267 L CB -0.879 41.168 42.059 -0.019 0.000 0.891 267 L HN 0.072 nan 8.230 nan 0.000 0.432 268 M N -0.989 118.494 119.600 -0.195 0.000 2.106 268 M HA -0.254 4.222 4.480 -0.006 0.000 0.259 268 M C 1.841 178.209 176.300 0.114 0.000 1.068 268 M CA 1.653 56.882 55.300 -0.119 0.000 1.100 268 M CB -0.327 32.286 32.600 0.021 0.000 1.351 268 M HN 0.176 nan 8.290 nan 0.000 0.404 269 L N -0.125 121.132 121.223 0.056 0.000 2.599 269 L HA -0.066 4.270 4.340 -0.006 0.000 0.230 269 L C 2.000 178.765 176.870 -0.176 0.000 1.141 269 L CA 1.119 55.995 54.840 0.060 0.000 0.877 269 L CB -0.506 41.528 42.059 -0.043 0.000 1.009 269 L HN 0.255 nan 8.230 nan 0.000 0.447 270 Q N -1.124 118.521 119.800 -0.258 0.000 2.319 270 Q HA 0.154 4.491 4.340 -0.006 0.000 0.202 270 Q C 0.434 176.371 176.000 -0.105 0.000 0.896 270 Q CA 0.110 55.721 55.803 -0.319 0.000 0.942 270 Q CB 0.240 28.605 28.738 -0.621 0.000 1.083 270 Q HN 0.391 nan 8.270 nan 0.000 0.510 271 Q N 0.350 120.182 119.800 0.053 0.000 2.382 271 Q HA 0.183 4.520 4.340 -0.006 0.000 0.229 271 Q C 1.410 177.557 176.000 0.245 0.000 1.006 271 Q CA 0.587 56.476 55.803 0.144 0.000 0.916 271 Q CB 0.250 29.106 28.738 0.196 0.000 1.235 271 Q HN 0.362 nan 8.270 nan 0.000 0.512 272 E N 1.435 121.750 120.200 0.190 0.000 2.152 272 E HA -0.076 4.271 4.350 -0.006 0.000 0.192 272 E C 0.052 176.843 176.600 0.318 0.000 0.983 272 E CA 1.306 57.828 56.400 0.203 0.000 0.818 272 E CB 0.091 29.861 29.700 0.117 0.000 0.758 272 E HN 0.412 nan 8.360 nan 0.000 0.467 273 K N 0.325 120.853 120.400 0.213 0.000 2.318 273 K HA 0.434 4.751 4.320 -0.006 0.000 0.249 273 K C -2.778 173.641 176.600 -0.302 0.000 0.942 273 K CA -2.174 54.114 56.287 0.002 0.000 0.808 273 K CB 2.681 35.170 32.500 -0.018 0.000 1.189 273 K HN 0.078 nan 8.250 nan 0.000 0.428 274 P HA 0.252 nan 4.420 nan 0.000 0.282 274 P C -1.084 176.013 177.300 -0.338 0.000 1.249 274 P CA 0.087 62.656 63.100 -0.886 0.000 0.806 274 P CB 1.191 32.214 31.700 -1.128 0.000 0.984 275 D N -0.050 120.236 120.400 -0.190 0.000 2.779 275 D HA 0.286 4.923 4.640 -0.006 0.000 0.331 275 D C -1.681 174.435 176.300 -0.306 0.000 1.331 275 D CA -0.200 53.626 54.000 -0.290 0.000 0.866 275 D CB 1.260 41.788 40.800 -0.454 0.000 1.409 275 D HN 0.205 nan 8.370 nan 0.000 0.486 276 D N 0.332 120.447 120.400 -0.474 0.000 2.375 276 D HA 0.445 5.082 4.640 -0.006 0.000 0.247 276 D C -0.847 175.205 176.300 -0.414 0.000 1.061 276 D CA -0.062 53.781 54.000 -0.262 0.000 0.834 276 D CB 1.239 41.972 40.800 -0.112 0.000 1.247 276 D HN 0.224 nan 8.370 nan 0.000 0.489 277 Y N -0.498 119.827 120.300 0.042 0.000 2.492 277 Y HA 0.362 4.909 4.550 -0.005 0.000 0.346 277 Y C 0.085 176.016 175.900 0.051 0.000 0.997 277 Y CA -1.209 56.912 58.100 0.036 0.000 1.025 277 Y CB 1.497 39.953 38.460 -0.007 0.000 1.263 277 Y HN 0.019 nan 8.280 nan 0.000 0.454 278 V N 3.734 123.785 119.914 0.229 0.000 2.546 278 V HA 0.408 4.524 4.120 -0.006 0.000 0.284 278 V C -0.444 175.675 176.094 0.043 0.000 1.050 278 V CA -0.585 61.850 62.300 0.225 0.000 0.981 278 V CB 1.310 33.284 31.823 0.253 0.000 0.990 278 V HN 0.575 nan 8.190 nan 0.000 0.474 279 V N 4.921 124.808 119.914 -0.045 0.000 2.407 279 V HA 0.909 5.025 4.120 -0.006 0.000 0.291 279 V C 0.144 176.081 176.094 -0.262 0.000 1.018 279 V CA 0.029 62.036 62.300 -0.488 0.000 0.842 279 V CB 1.087 32.368 31.823 -0.903 0.000 0.996 279 V HN 1.101 nan 8.190 nan 0.000 0.426 280 A N 3.387 126.114 122.820 -0.154 0.000 2.536 280 A HA 0.755 5.072 4.320 -0.006 0.000 0.293 280 A C 0.537 178.245 177.584 0.207 0.000 1.119 280 A CA 0.288 52.353 52.037 0.047 0.000 0.654 280 A CB 1.458 20.194 19.000 -0.440 0.000 1.291 280 A HN 0.837 nan 8.150 nan 0.000 0.439 281 T N -2.695 111.987 114.554 0.213 0.000 3.037 281 T HA 0.300 4.647 4.350 -0.006 0.000 0.251 281 T C 0.379 175.113 174.700 0.056 0.000 1.079 281 T CA 1.229 63.446 62.100 0.194 0.000 1.067 281 T CB -0.302 68.727 68.868 0.269 0.000 0.948 281 T HN 0.972 nan 8.240 nan 0.000 0.496 282 E N -0.462 119.710 120.200 -0.048 0.000 3.628 282 E HA -0.152 4.194 4.350 -0.006 0.000 0.309 282 E C 0.110 176.656 176.600 -0.091 0.000 0.839 282 E CA 0.742 57.078 56.400 -0.108 0.000 1.123 282 E CB -2.166 27.492 29.700 -0.070 0.000 1.568 282 E HN 0.886 nan 8.360 nan 0.000 0.440 283 E N 0.965 121.125 120.200 -0.067 0.000 2.191 283 E HA 0.613 4.959 4.350 -0.006 0.000 0.263 283 E C -0.001 176.445 176.600 -0.257 0.000 0.881 283 E CA -0.090 56.228 56.400 -0.135 0.000 0.757 283 E CB 1.738 31.425 29.700 -0.021 0.000 1.147 283 E HN 0.357 nan 8.360 nan 0.000 0.414 284 G N 1.740 110.302 108.800 -0.397 0.000 2.389 284 G HA2 0.642 4.599 3.960 -0.006 0.000 0.317 284 G HA3 0.642 4.599 3.960 -0.006 0.000 0.317 284 G C -0.500 173.961 174.900 -0.731 0.000 1.137 284 G CA -0.257 44.590 45.100 -0.422 0.000 0.870 284 G HN 0.593 nan 8.290 nan 0.000 0.496 285 H N -0.526 118.390 119.070 -0.257 0.000 3.012 285 H HA 0.422 4.975 4.556 -0.006 0.000 0.367 285 H C -0.068 175.250 175.328 -0.017 0.000 1.211 285 H CA -0.405 55.534 56.048 -0.181 0.000 1.139 285 H CB 2.087 31.568 29.762 -0.468 0.000 1.838 285 H HN 0.740 nan 8.280 nan 0.000 0.550 286 T N -1.851 112.850 114.554 0.244 0.000 2.902 286 T HA 0.241 4.587 4.350 -0.006 0.000 0.280 286 T C 1.510 176.469 174.700 0.431 0.000 0.992 286 T CA -0.688 61.554 62.100 0.237 0.000 1.015 286 T CB 0.921 69.884 68.868 0.159 0.000 1.044 286 T HN 0.226 nan 8.240 nan 0.000 0.520 287 V N 0.798 120.922 119.914 0.350 0.000 2.490 287 V HA -0.120 3.996 4.120 -0.006 0.000 0.250 287 V C 2.765 178.930 176.094 0.118 0.000 1.061 287 V CA 2.143 64.622 62.300 0.299 0.000 1.064 287 V CB -1.067 30.831 31.823 0.125 0.000 0.670 287 V HN 1.045 nan 8.190 nan 0.000 0.461 288 E N 0.262 120.492 120.200 0.050 0.000 2.047 288 E HA -0.237 4.110 4.350 -0.006 0.000 0.191 288 E C 2.227 178.836 176.600 0.016 0.000 0.987 288 E CA 1.396 57.733 56.400 -0.104 0.000 0.799 288 E CB -0.046 29.683 29.700 0.048 0.000 0.752 288 E HN 0.704 nan 8.360 nan 0.000 0.449 289 E N -0.257 120.059 120.200 0.193 0.000 2.118 289 E HA -0.202 4.145 4.350 -0.006 0.000 0.195 289 E C 1.864 178.633 176.600 0.281 0.000 0.992 289 E CA 0.928 57.481 56.400 0.256 0.000 0.804 289 E CB -0.224 29.663 29.700 0.312 0.000 0.741 289 E HN 0.297 nan 8.360 nan 0.000 0.458 290 F N 1.244 121.313 119.950 0.199 0.000 2.171 290 F HA -0.162 4.361 4.527 -0.006 0.000 0.300 290 F C 1.952 177.711 175.800 -0.068 0.000 1.090 290 F CA 1.105 59.148 58.000 0.071 0.000 1.293 290 F CB 0.056 38.981 39.000 -0.125 0.000 1.013 290 F HN -0.077 nan 8.300 nan 0.000 0.486 291 L N -0.299 120.939 121.223 0.025 0.000 2.056 291 L HA -0.215 4.122 4.340 -0.006 0.000 0.207 291 L C 2.148 179.008 176.870 -0.016 0.000 1.078 291 L CA 1.261 55.982 54.840 -0.199 0.000 0.749 291 L CB -0.747 40.641 42.059 -1.119 0.000 0.901 291 L HN 0.078 nan 8.230 nan 0.000 0.433 292 D N -0.281 120.154 120.400 0.059 0.000 2.084 292 D HA -0.157 4.479 4.640 -0.006 0.000 0.194 292 D C 2.308 178.714 176.300 0.176 0.000 0.990 292 D CA 1.307 55.483 54.000 0.294 0.000 0.826 292 D CB -0.310 40.658 40.800 0.281 0.000 0.971 292 D HN 0.113 nan 8.370 nan 0.000 0.453 293 V N 1.711 121.638 119.914 0.022 0.000 2.261 293 V HA -0.264 3.853 4.120 -0.006 0.000 0.246 293 V C 2.741 178.744 176.094 -0.152 0.000 1.047 293 V CA 2.218 64.445 62.300 -0.122 0.000 1.015 293 V CB -0.898 30.716 31.823 -0.350 0.000 0.642 293 V HN 0.257 nan 8.190 nan 0.000 0.446 294 S N 0.032 115.580 115.700 -0.252 0.000 2.348 294 S HA -0.187 4.280 4.470 -0.006 0.000 0.221 294 S C 1.959 176.557 174.600 -0.004 0.000 1.033 294 S CA 1.597 59.672 58.200 -0.208 0.000 1.010 294 S CB -0.880 62.140 63.200 -0.300 0.000 0.891 294 S HN 0.407 nan 8.310 nan 0.000 0.442 295 F N 2.778 122.737 119.950 0.015 0.000 2.146 295 F HA 0.191 4.715 4.527 -0.005 0.000 0.298 295 F C 2.876 178.725 175.800 0.082 0.000 1.096 295 F CA 0.869 58.913 58.000 0.073 0.000 1.275 295 F CB -1.146 37.969 39.000 0.192 0.000 1.008 295 F HN 0.376 nan 8.300 nan 0.000 0.480 296 G N -1.513 107.462 108.800 0.292 0.000 2.450 296 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.220 296 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.220 296 G C 1.554 176.538 174.900 0.140 0.000 1.130 296 G CA 0.788 46.002 45.100 0.191 0.000 0.760 296 G HN 0.417 nan 8.290 nan 0.000 0.557 297 Y N 0.791 121.071 120.300 -0.032 0.000 2.333 297 Y HA 0.083 4.629 4.550 -0.006 0.000 0.290 297 Y C 2.001 177.853 175.900 -0.079 0.000 1.144 297 Y CA 0.893 58.944 58.100 -0.082 0.000 1.228 297 Y CB 0.032 38.403 38.460 -0.148 0.000 0.985 297 Y HN 0.121 nan 8.280 nan 0.000 0.542 298 L N -0.637 120.507 121.223 -0.132 0.000 2.700 298 L HA 0.290 4.627 4.340 -0.006 0.000 0.234 298 L C 1.327 178.133 176.870 -0.107 0.000 1.156 298 L CA 0.443 55.147 54.840 -0.227 0.000 0.946 298 L CB -0.324 41.596 42.059 -0.232 0.000 1.216 298 L HN 0.367 nan 8.230 nan 0.000 0.493 299 G N 1.185 109.967 108.800 -0.029 0.000 2.198 299 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.257 299 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.257 299 G C -0.148 174.797 174.900 0.075 0.000 1.042 299 G CA 0.115 45.225 45.100 0.017 0.000 0.791 299 G HN 0.270 nan 8.290 nan 0.000 0.502 300 L N -0.621 120.690 121.223 0.147 0.000 2.341 300 L HA 0.567 4.904 4.340 -0.006 0.000 0.267 300 L C -0.030 177.043 176.870 0.338 0.000 1.009 300 L CA -1.315 53.684 54.840 0.264 0.000 0.819 300 L CB 1.859 44.091 42.059 0.289 0.000 1.323 300 L HN 0.117 nan 8.230 nan 0.000 0.425 301 N N 1.660 120.545 118.700 0.308 0.000 2.437 301 N HA 0.093 4.830 4.740 -0.006 0.000 0.259 301 N C 0.657 176.217 175.510 0.083 0.000 0.983 301 N CA -0.543 52.571 53.050 0.105 0.000 0.937 301 N CB 1.178 39.641 38.487 -0.039 0.000 1.122 301 N HN 0.720 nan 8.380 nan 0.000 0.499 302 W N 4.509 125.670 121.300 -0.232 0.000 2.465 302 W HA -0.011 4.646 4.660 -0.005 0.000 0.268 302 W C 0.437 176.784 176.519 -0.287 0.000 1.242 302 W CA 0.140 57.027 57.345 -0.764 0.000 1.248 302 W CB -0.332 28.443 29.460 -1.141 0.000 1.118 302 W HN 0.430 nan 8.180 nan 0.000 0.587 303 K N 0.649 120.548 120.400 -0.836 0.000 2.442 303 K HA -0.112 4.205 4.320 -0.006 0.000 0.198 303 K C 0.948 177.345 176.600 -0.338 0.000 1.042 303 K CA 1.280 57.124 56.287 -0.738 0.000 0.958 303 K CB -0.173 31.800 32.500 -0.878 0.000 0.766 303 K HN 0.059 nan 8.250 nan 0.000 0.474 304 D N -0.930 119.306 120.400 -0.274 0.000 2.339 304 D HA 0.006 4.643 4.640 -0.006 0.000 0.217 304 D C 0.412 176.329 176.300 -0.638 0.000 1.050 304 D CA 0.722 54.458 54.000 -0.441 0.000 0.856 304 D CB 0.424 40.886 40.800 -0.564 0.000 0.922 304 D HN 0.289 nan 8.370 nan 0.000 0.518 305 Y N -0.969 119.283 120.300 -0.079 0.000 2.459 305 Y HA 0.169 4.716 4.550 -0.005 0.000 0.271 305 Y C 0.626 176.474 175.900 -0.086 0.000 1.063 305 Y CA -0.267 57.808 58.100 -0.041 0.000 1.216 305 Y CB 0.787 39.293 38.460 0.077 0.000 1.335 305 Y HN -0.304 nan 8.280 nan 0.000 0.550 306 V N 2.427 122.405 119.914 0.107 0.000 2.465 306 V HA 0.284 4.400 4.120 -0.006 0.000 0.279 306 V C -0.273 175.846 176.094 0.041 0.000 1.045 306 V CA -0.577 61.773 62.300 0.084 0.000 0.938 306 V CB 1.426 33.414 31.823 0.276 0.000 0.986 306 V HN 0.152 nan 8.190 nan 0.000 0.467 307 E N 4.006 124.185 120.200 -0.035 0.000 2.272 307 E HA 0.472 4.819 4.350 -0.006 0.000 0.269 307 E C -1.230 175.497 176.600 0.212 0.000 0.877 307 E CA -0.879 55.557 56.400 0.060 0.000 0.755 307 E CB 2.350 32.050 29.700 0.001 0.000 1.192 307 E HN 0.401 nan 8.360 nan 0.000 0.422 308 I N 2.289 123.009 120.570 0.250 0.000 2.441 308 I HA 0.124 4.290 4.170 -0.006 0.000 0.287 308 I C 0.019 176.354 176.117 0.363 0.000 1.049 308 I CA 0.011 61.498 61.300 0.312 0.000 1.381 308 I CB 0.434 38.629 38.000 0.325 0.000 1.409 308 I HN 0.509 nan 8.210 nan 0.000 0.523 309 D N 5.313 125.950 120.400 0.396 0.000 2.471 309 D HA 0.319 4.956 4.640 -0.006 0.000 0.245 309 D C 0.937 177.403 176.300 0.276 0.000 1.116 309 D CA -0.297 53.864 54.000 0.268 0.000 0.853 309 D CB 1.725 42.626 40.800 0.169 0.000 1.123 309 D HN 0.599 nan 8.370 nan 0.000 0.540 310 Q N 3.617 123.580 119.800 0.270 0.000 2.268 310 Q HA -0.235 4.102 4.340 -0.006 0.000 0.210 310 Q C 1.756 177.902 176.000 0.244 0.000 0.988 310 Q CA 1.798 57.785 55.803 0.308 0.000 0.883 310 Q CB -0.766 27.998 28.738 0.043 0.000 0.911 310 Q HN 0.647 nan 8.270 nan 0.000 0.430 311 R N -1.527 118.946 120.500 -0.044 0.000 2.235 311 R HA 0.017 4.353 4.340 -0.006 0.000 0.213 311 R C 1.320 177.498 176.300 -0.203 0.000 1.059 311 R CA 1.144 57.124 56.100 -0.201 0.000 0.997 311 R CB -0.041 30.015 30.300 -0.407 0.000 0.884 311 R HN 0.779 nan 8.270 nan 0.000 0.462 312 Y N -0.860 119.485 120.300 0.075 0.000 2.461 312 Y HA 0.129 4.675 4.550 -0.005 0.000 0.277 312 Y C 0.060 175.878 175.900 -0.137 0.000 1.182 312 Y CA -0.726 57.346 58.100 -0.048 0.000 1.276 312 Y CB 0.274 38.670 38.460 -0.105 0.000 1.087 312 Y HN -0.134 nan 8.280 nan 0.000 0.519 313 F N 0.461 120.465 119.950 0.089 0.000 2.394 313 F HA 0.419 4.943 4.527 -0.005 0.000 0.340 313 F C 0.423 176.203 175.800 -0.034 0.000 1.105 313 F CA -0.969 57.056 58.000 0.041 0.000 1.124 313 F CB 0.733 39.742 39.000 0.014 0.000 1.145 313 F HN -0.210 nan 8.300 nan 0.000 0.505 314 R N 3.425 123.986 120.500 0.102 0.000 2.459 314 R HA 0.287 4.624 4.340 -0.006 0.000 0.281 314 R C -1.608 174.555 176.300 -0.229 0.000 1.050 314 R CA -1.487 54.535 56.100 -0.130 0.000 1.055 314 R CB 0.007 30.295 30.300 -0.020 0.000 1.045 314 R HN 0.306 nan 8.270 nan 0.000 0.495 315 P HA -0.137 nan 4.420 nan 0.000 0.216 315 P C -0.726 176.487 177.300 -0.144 0.000 1.150 315 P CA 1.400 64.281 63.100 -0.366 0.000 0.843 315 P CB 0.377 31.747 31.700 -0.550 0.000 0.787 316 A N -0.814 121.956 122.820 -0.085 0.000 2.375 316 A HA 0.519 4.836 4.320 -0.006 0.000 0.295 316 A C -0.710 176.973 177.584 0.166 0.000 1.066 316 A CA -0.388 51.721 52.037 0.119 0.000 0.722 316 A CB 1.173 20.320 19.000 0.244 0.000 1.206 316 A HN -0.121 nan 8.150 nan 0.000 0.435 317 E N 1.284 121.563 120.200 0.133 0.000 2.250 317 E HA 0.607 4.953 4.350 -0.006 0.000 0.269 317 E C -1.198 175.477 176.600 0.125 0.000 1.018 317 E CA -0.360 56.120 56.400 0.135 0.000 0.873 317 E CB 1.651 31.426 29.700 0.124 0.000 1.134 317 E HN 0.370 nan 8.360 nan 0.000 0.403 318 V N 4.784 124.764 119.914 0.110 0.000 2.313 318 V HA 0.150 4.266 4.120 -0.006 0.000 0.278 318 V C 0.022 176.153 176.094 0.061 0.000 1.017 318 V CA -0.491 61.862 62.300 0.087 0.000 0.823 318 V CB 1.186 33.056 31.823 0.078 0.000 1.010 318 V HN 0.716 nan 8.190 nan 0.000 0.443 319 D N 2.985 123.417 120.400 0.053 0.000 2.091 319 D HA -0.028 4.609 4.640 -0.006 0.000 0.199 319 D C 0.807 177.117 176.300 0.017 0.000 0.980 319 D CA 1.523 55.546 54.000 0.039 0.000 0.831 319 D CB 0.169 40.991 40.800 0.036 0.000 0.987 319 D HN 0.550 nan 8.370 nan 0.000 0.460 320 N N -0.419 118.289 118.700 0.015 0.000 2.454 320 N HA 0.316 5.053 4.740 -0.006 0.000 0.291 320 N C -1.914 173.609 175.510 0.022 0.000 1.079 320 N CA -0.326 52.722 53.050 -0.003 0.000 0.893 320 N CB 1.172 39.653 38.487 -0.009 0.000 1.512 320 N HN -0.165 nan 8.380 nan 0.000 0.497 321 L N 2.432 123.667 121.223 0.020 0.000 2.376 321 L HA 0.553 4.889 4.340 -0.006 0.000 0.275 321 L C -0.678 176.288 176.870 0.160 0.000 0.987 321 L CA -0.555 54.371 54.840 0.143 0.000 0.828 321 L CB 2.077 44.221 42.059 0.142 0.000 1.249 321 L HN 0.526 nan 8.230 nan 0.000 0.409 322 Q N 2.264 122.170 119.800 0.177 0.000 2.275 322 Q HA 0.524 4.861 4.340 -0.006 0.000 0.258 322 Q C -0.808 175.067 176.000 -0.210 0.000 0.960 322 Q CA -0.484 55.291 55.803 -0.047 0.000 0.801 322 Q CB 2.307 30.987 28.738 -0.096 0.000 1.302 322 Q HN 0.768 nan 8.270 nan 0.000 0.433 323 G N 1.575 109.910 108.800 -0.775 0.000 2.528 323 G HA2 0.307 4.263 3.960 -0.006 0.000 0.289 323 G HA3 0.307 4.263 3.960 -0.006 0.000 0.289 323 G C -0.995 173.655 174.900 -0.416 0.000 1.192 323 G CA -0.204 44.323 45.100 -0.956 0.000 0.921 323 G HN 0.627 nan 8.290 nan 0.000 0.512 324 D N -0.174 120.072 120.400 -0.257 0.000 2.461 324 D HA 0.452 5.088 4.640 -0.006 0.000 0.240 324 D C 0.409 176.670 176.300 -0.066 0.000 1.094 324 D CA -0.645 53.280 54.000 -0.125 0.000 0.868 324 D CB 1.045 41.795 40.800 -0.084 0.000 1.062 324 D HN 0.357 nan 8.370 nan 0.000 0.530 325 A N 3.072 125.869 122.820 -0.038 0.000 2.833 325 A HA 0.256 4.573 4.320 -0.006 0.000 0.293 325 A C 1.653 179.290 177.584 0.087 0.000 1.338 325 A CA -0.293 51.771 52.037 0.044 0.000 0.959 325 A CB -0.101 18.958 19.000 0.099 0.000 1.094 325 A HN 0.459 nan 8.150 nan 0.000 0.569 326 S N 0.457 116.190 115.700 0.055 0.000 2.348 326 S HA -0.181 4.285 4.470 -0.006 0.000 0.221 326 S C 2.041 176.697 174.600 0.094 0.000 1.033 326 S CA 1.744 59.980 58.200 0.060 0.000 1.010 326 S CB -0.191 63.029 63.200 0.033 0.000 0.891 326 S HN 0.772 nan 8.310 nan 0.000 0.442 327 K N 1.313 121.776 120.400 0.105 0.000 2.074 327 K HA -0.155 4.162 4.320 -0.006 0.000 0.209 327 K C 2.159 178.903 176.600 0.240 0.000 1.048 327 K CA 1.343 57.721 56.287 0.152 0.000 0.926 327 K CB -0.355 32.223 32.500 0.130 0.000 0.713 327 K HN 0.312 nan 8.250 nan 0.000 0.444 328 A N 1.391 124.354 122.820 0.238 0.000 1.898 328 A HA -0.194 4.123 4.320 -0.006 0.000 0.216 328 A C 2.053 179.755 177.584 0.197 0.000 1.181 328 A CA 1.781 53.934 52.037 0.194 0.000 0.620 328 A CB -0.486 18.589 19.000 0.125 0.000 0.819 328 A HN 0.399 nan 8.150 nan 0.000 0.442 329 K N -0.524 119.995 120.400 0.198 0.000 2.057 329 K HA -0.163 4.153 4.320 -0.006 0.000 0.206 329 K C 2.190 178.852 176.600 0.103 0.000 1.050 329 K CA 1.803 58.176 56.287 0.144 0.000 0.935 329 K CB -0.245 32.310 32.500 0.092 0.000 0.715 329 K HN 0.480 nan 8.250 nan 0.000 0.439 330 E N 0.192 120.454 120.200 0.102 0.000 2.072 330 E HA -0.080 4.267 4.350 -0.006 0.000 0.190 330 E C 1.912 178.569 176.600 0.095 0.000 0.982 330 E CA 1.606 58.057 56.400 0.085 0.000 0.803 330 E CB -0.583 29.163 29.700 0.077 0.000 0.755 330 E HN 0.222 nan 8.360 nan 0.000 0.453 331 V N -0.011 119.981 119.914 0.130 0.000 2.685 331 V HA 0.077 4.194 4.120 -0.006 0.000 0.244 331 V C 2.469 178.612 176.094 0.080 0.000 1.054 331 V CA 1.113 63.495 62.300 0.137 0.000 1.076 331 V CB 0.005 31.987 31.823 0.264 0.000 0.725 331 V HN 0.491 nan 8.190 nan 0.000 0.467 332 L N 0.383 121.632 121.223 0.044 0.000 2.554 332 L HA 0.394 4.731 4.340 -0.006 0.000 0.225 332 L C 1.785 178.711 176.870 0.093 0.000 1.104 332 L CA 0.827 55.668 54.840 0.003 0.000 0.866 332 L CB -0.387 41.608 42.059 -0.107 0.000 1.047 332 L HN 0.517 nan 8.230 nan 0.000 0.468 333 G N 0.138 109.002 108.800 0.106 0.000 2.179 333 G HA2 -0.318 3.639 3.960 -0.006 0.000 0.257 333 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.257 333 G C -0.184 174.780 174.900 0.106 0.000 1.010 333 G CA 0.176 45.330 45.100 0.090 0.000 0.736 333 G HN 0.435 nan 8.290 nan 0.000 0.513 334 W N 0.676 121.958 121.300 -0.030 0.000 2.376 334 W HA 0.628 5.284 4.660 -0.007 0.000 0.322 334 W C 0.128 176.620 176.519 -0.045 0.000 1.160 334 W CA 0.378 57.695 57.345 -0.046 0.000 1.218 334 W CB 0.760 30.160 29.460 -0.099 0.000 1.205 334 W HN 0.734 nan 8.180 nan 0.000 0.559 335 K N 6.292 125.934 120.400 -1.263 0.000 2.557 335 K HA 0.459 4.776 4.320 -0.006 0.000 0.261 335 K C -3.083 172.613 176.600 -1.506 0.000 0.932 335 K CA -1.455 54.126 56.287 -1.176 0.000 0.829 335 K CB 0.983 33.197 32.500 -0.476 0.000 1.358 335 K HN 0.483 nan 8.250 nan 0.000 0.430 336 P HA 0.179 nan 4.420 nan 0.000 0.271 336 P C -0.492 176.672 177.300 -0.226 0.000 1.216 336 P CA 0.180 63.003 63.100 -0.462 0.000 0.776 336 P CB 1.370 33.063 31.700 -0.012 0.000 0.881 337 Q N 0.817 120.567 119.800 -0.083 0.000 2.324 337 Q HA 0.115 4.452 4.340 -0.006 0.000 0.207 337 Q C 0.302 176.304 176.000 0.003 0.000 0.928 337 Q CA 0.468 56.244 55.803 -0.046 0.000 0.890 337 Q CB 0.163 28.892 28.738 -0.015 0.000 1.001 337 Q HN 0.260 nan 8.270 nan 0.000 0.517 338 V N 1.750 121.703 119.914 0.065 0.000 2.406 338 V HA 0.422 4.539 4.120 -0.006 0.000 0.272 338 V C 0.510 176.656 176.094 0.088 0.000 1.043 338 V CA -0.510 61.808 62.300 0.029 0.000 0.915 338 V CB 0.868 32.673 31.823 -0.030 0.000 0.988 338 V HN 0.252 nan 8.190 nan 0.000 0.466 339 G N 2.135 110.967 108.800 0.053 0.000 2.557 339 G HA2 0.353 4.310 3.960 -0.006 0.000 0.292 339 G HA3 0.353 4.310 3.960 -0.006 0.000 0.292 339 G C 0.370 175.360 174.900 0.151 0.000 1.237 339 G CA -0.402 44.773 45.100 0.124 0.000 0.978 339 G HN 0.629 nan 8.290 nan 0.000 0.498 340 F N -0.165 119.833 119.950 0.079 0.000 2.008 340 F HA -0.204 4.320 4.527 -0.006 0.000 0.297 340 F C 2.751 178.487 175.800 -0.107 0.000 1.156 340 F CA 2.549 60.575 58.000 0.043 0.000 1.191 340 F CB 0.056 39.066 39.000 0.017 0.000 0.955 340 F HN 0.601 nan 8.300 nan 0.000 0.497 341 E N 0.086 120.074 120.200 -0.354 0.000 2.097 341 E HA -0.315 4.032 4.350 -0.006 0.000 0.196 341 E C 2.187 178.509 176.600 -0.462 0.000 1.000 341 E CA 1.609 57.689 56.400 -0.533 0.000 0.804 341 E CB -0.314 29.218 29.700 -0.280 0.000 0.740 341 E HN 0.432 nan 8.360 nan 0.000 0.454 342 K N 0.864 121.092 120.400 -0.287 0.000 2.063 342 K HA -0.203 4.114 4.320 -0.006 0.000 0.208 342 K C 2.285 178.692 176.600 -0.322 0.000 1.048 342 K CA 0.971 57.095 56.287 -0.272 0.000 0.928 342 K CB -0.123 32.272 32.500 -0.175 0.000 0.713 342 K HN 0.032 nan 8.250 nan 0.000 0.442 343 L N 0.900 121.954 121.223 -0.281 0.000 2.017 343 L HA -0.159 4.178 4.340 -0.006 0.000 0.208 343 L C 2.018 178.687 176.870 -0.334 0.000 1.073 343 L CA 1.445 56.136 54.840 -0.248 0.000 0.745 343 L CB -0.396 41.617 42.059 -0.075 0.000 0.894 343 L HN -0.005 nan 8.230 nan 0.000 0.432 344 V N -0.099 119.491 119.914 -0.541 0.000 2.295 344 V HA -0.322 3.795 4.120 -0.006 0.000 0.246 344 V C 2.579 178.328 176.094 -0.576 0.000 1.049 344 V CA 2.283 64.168 62.300 -0.691 0.000 1.024 344 V CB -0.780 30.364 31.823 -1.132 0.000 0.648 344 V HN 0.467 nan 8.190 nan 0.000 0.447 345 K N -0.490 119.511 120.400 -0.664 0.000 2.147 345 K HA -0.169 4.148 4.320 -0.006 0.000 0.205 345 K C 2.184 178.544 176.600 -0.400 0.000 1.049 345 K CA 1.714 57.528 56.287 -0.789 0.000 0.936 345 K CB -0.273 31.633 32.500 -0.990 0.000 0.722 345 K HN 0.447 nan 8.250 nan 0.000 0.446 346 M N 0.626 120.030 119.600 -0.328 0.000 2.067 346 M HA -0.218 4.259 4.480 -0.006 0.000 0.260 346 M C 2.087 178.297 176.300 -0.151 0.000 1.069 346 M CA 1.750 56.914 55.300 -0.227 0.000 1.117 346 M CB -0.035 32.395 32.600 -0.283 0.000 1.334 346 M HN 0.137 nan 8.290 nan 0.000 0.407 347 M N -0.585 118.925 119.600 -0.150 0.000 2.117 347 M HA -0.185 4.291 4.480 -0.006 0.000 0.262 347 M C 2.025 178.283 176.300 -0.070 0.000 1.065 347 M CA 1.298 56.552 55.300 -0.076 0.000 1.114 347 M CB -0.492 32.085 32.600 -0.039 0.000 1.361 347 M HN 0.211 nan 8.290 nan 0.000 0.408 348 V N 0.577 120.429 119.914 -0.105 0.000 2.343 348 V HA -0.280 3.837 4.120 -0.006 0.000 0.247 348 V C 1.826 177.919 176.094 -0.003 0.000 1.051 348 V CA 1.886 64.155 62.300 -0.052 0.000 1.036 348 V CB -0.757 31.070 31.823 0.007 0.000 0.654 348 V HN 0.405 nan 8.190 nan 0.000 0.451 349 D N -0.258 120.158 120.400 0.025 0.000 2.092 349 D HA -0.156 4.481 4.640 -0.006 0.000 0.193 349 D C 2.292 178.582 176.300 -0.018 0.000 0.994 349 D CA 1.226 55.241 54.000 0.025 0.000 0.828 349 D CB -0.217 40.595 40.800 0.019 0.000 0.963 349 D HN 0.395 nan 8.370 nan 0.000 0.450 350 E N 0.770 120.954 120.200 -0.027 0.000 2.051 350 E HA -0.132 4.215 4.350 -0.006 0.000 0.192 350 E C 1.672 178.257 176.600 -0.026 0.000 0.991 350 E CA 0.796 57.182 56.400 -0.024 0.000 0.799 350 E CB -0.287 29.404 29.700 -0.015 0.000 0.748 350 E HN 0.302 nan 8.360 nan 0.000 0.449 351 D N 0.312 120.694 120.400 -0.030 0.000 2.264 351 D HA -0.099 4.538 4.640 -0.006 0.000 0.208 351 D C 1.970 178.240 176.300 -0.049 0.000 0.966 351 D CA 0.242 54.221 54.000 -0.035 0.000 0.864 351 D CB -0.043 40.734 40.800 -0.038 0.000 0.933 351 D HN 0.075 nan 8.370 nan 0.000 0.499 352 L N 0.955 122.144 121.223 -0.056 0.000 2.072 352 L HA -0.077 4.259 4.340 -0.006 0.000 0.205 352 L C 2.011 178.847 176.870 -0.057 0.000 1.079 352 L CA 1.701 56.499 54.840 -0.071 0.000 0.752 352 L CB -0.460 41.551 42.059 -0.081 0.000 0.906 352 L HN -0.226 nan 8.230 nan 0.000 0.436 353 E N -0.484 119.688 120.200 -0.047 0.000 2.106 353 E HA -0.221 4.125 4.350 -0.006 0.000 0.192 353 E C 2.037 178.615 176.600 -0.037 0.000 0.984 353 E CA 1.409 57.784 56.400 -0.042 0.000 0.806 353 E CB -0.488 29.190 29.700 -0.036 0.000 0.750 353 E HN 0.425 nan 8.360 nan 0.000 0.458 354 L N 0.094 121.297 121.223 -0.032 0.000 2.027 354 L HA 0.048 4.384 4.340 -0.006 0.000 0.206 354 L C 2.159 179.013 176.870 -0.026 0.000 1.074 354 L CA 2.157 56.982 54.840 -0.025 0.000 0.745 354 L CB -1.068 40.980 42.059 -0.018 0.000 0.898 354 L HN 0.152 nan 8.230 nan 0.000 0.433 355 A N -0.468 122.332 122.820 -0.033 0.000 1.877 355 A HA -0.244 4.072 4.320 -0.006 0.000 0.216 355 A C 2.323 179.887 177.584 -0.034 0.000 1.186 355 A CA 2.040 54.057 52.037 -0.034 0.000 0.620 355 A CB -0.539 18.433 19.000 -0.048 0.000 0.822 355 A HN 0.508 nan 8.150 nan 0.000 0.443 356 K N -0.691 119.684 120.400 -0.041 0.000 2.032 356 K HA -0.151 4.165 4.320 -0.006 0.000 0.209 356 K C 2.266 178.842 176.600 -0.039 0.000 1.048 356 K CA 1.678 57.940 56.287 -0.042 0.000 0.927 356 K CB -0.206 32.266 32.500 -0.047 0.000 0.712 356 K HN 0.370 nan 8.250 nan 0.000 0.441 357 R N 0.959 121.436 120.500 -0.038 0.000 2.152 357 R HA -0.115 4.221 4.340 -0.006 0.000 0.232 357 R C 2.093 178.371 176.300 -0.036 0.000 1.117 357 R CA 1.268 57.344 56.100 -0.041 0.000 0.981 357 R CB -0.013 30.265 30.300 -0.036 0.000 0.870 357 R HN 0.315 nan 8.270 nan 0.000 0.451 358 E N 0.228 120.414 120.200 -0.023 0.000 2.046 358 E HA -0.200 4.147 4.350 -0.006 0.000 0.190 358 E C 1.806 178.399 176.600 -0.012 0.000 0.982 358 E CA 0.918 57.312 56.400 -0.010 0.000 0.800 358 E CB 0.046 29.745 29.700 -0.002 0.000 0.756 358 E HN 0.001 nan 8.360 nan 0.000 0.449 359 K N 1.205 121.595 120.400 -0.017 0.000 2.074 359 K HA -0.178 4.139 4.320 -0.006 0.000 0.209 359 K C 1.879 178.465 176.600 -0.024 0.000 1.048 359 K CA 1.356 57.633 56.287 -0.016 0.000 0.926 359 K CB -0.577 31.911 32.500 -0.021 0.000 0.713 359 K HN -0.029 nan 8.250 nan 0.000 0.444 360 V N 1.022 120.911 119.914 -0.042 0.000 2.343 360 V HA -0.210 3.907 4.120 -0.006 0.000 0.247 360 V C 2.285 178.329 176.094 -0.083 0.000 1.051 360 V CA 1.853 64.114 62.300 -0.064 0.000 1.036 360 V CB -0.453 31.321 31.823 -0.082 0.000 0.654 360 V HN 0.299 nan 8.190 nan 0.000 0.451 361 L N -0.639 120.539 121.223 -0.075 0.000 2.291 361 L HA -0.076 4.261 4.340 -0.006 0.000 0.214 361 L C 2.326 179.211 176.870 0.026 0.000 1.120 361 L CA 0.600 55.401 54.840 -0.066 0.000 0.799 361 L CB -0.531 41.520 42.059 -0.014 0.000 0.925 361 L HN 0.218 nan 8.230 nan 0.000 0.446 362 V N -0.430 119.494 119.914 0.017 0.000 2.302 362 V HA -0.194 3.923 4.120 -0.006 0.000 0.243 362 V C 1.479 177.592 176.094 0.032 0.000 1.036 362 V CA 1.576 63.897 62.300 0.035 0.000 1.020 362 V CB -0.335 31.502 31.823 0.023 0.000 0.657 362 V HN 0.374 nan 8.190 nan 0.000 0.453 363 D N 0.380 120.787 120.400 0.011 0.000 2.371 363 D HA 0.090 4.727 4.640 -0.006 0.000 0.234 363 D C 1.327 177.635 176.300 0.013 0.000 1.049 363 D CA 1.005 55.010 54.000 0.009 0.000 0.907 363 D CB 0.201 40.998 40.800 -0.005 0.000 0.891 363 D HN 0.474 nan 8.370 nan 0.000 0.531 364 A N -0.993 121.845 122.820 0.029 0.000 2.390 364 A HA 0.536 4.853 4.320 -0.006 0.000 0.225 364 A C 1.756 179.452 177.584 0.186 0.000 1.232 364 A CA 0.563 52.635 52.037 0.058 0.000 0.964 364 A CB 0.471 19.427 19.000 -0.073 0.000 1.064 364 A HN 0.161 nan 8.150 nan 0.000 0.525 365 G N -1.680 107.218 108.800 0.164 0.000 2.175 365 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.244 365 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.244 365 G C 0.638 175.651 174.900 0.188 0.000 0.982 365 G CA 0.639 45.829 45.100 0.150 0.000 0.641 365 G HN 0.371 nan 8.290 nan 0.000 0.527 366 Y N 0.370 120.668 120.300 -0.003 0.000 2.373 366 Y HA 0.372 4.919 4.550 -0.006 0.000 0.293 366 Y C 1.951 177.849 175.900 -0.003 0.000 1.129 366 Y CA 1.627 59.725 58.100 -0.004 0.000 1.226 366 Y CB -0.024 38.432 38.460 -0.006 0.000 1.000 366 Y HN 0.664 nan 8.280 nan 0.000 0.549 367 M N 0.000 119.688 119.600 0.147 0.000 2.572 367 M HA 0.000 4.477 4.480 -0.006 0.000 0.227 367 M CA 0.000 55.348 55.300 0.080 0.000 0.988 367 M CB 0.000 32.646 32.600 0.077 0.000 1.302 367 M HN 0.000 nan 8.290 nan 0.000 0.411