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 1pff_1_B DATA FIRST_RESID 65 DATA SEQUENCE SALEGKIAKL EHAEACAATA SGMGAIAASV WTFLKAGDHL ISDDCLYGCT DATA SEQUENCE HALFEHQLRK FGVEVDFIDM AVPGNIEKHL KPNTRIVYFE TPANPTLKVI DATA SEQUENCE DIEDAVKQAR KQKDILVIVD NTFASPILTN PLDLGVDIVV HSATKYINGH DATA SEQUENCE TDVVAGLVCS RADIIAKVKS QGIKDITGAI ISPHDAWLIT RGTLTLDMRV DATA SEQUENCE KRAAENAQKV AEFLHEHKAV KKVYYPGLPD HPGHEIAKKQ MKMFGSMIAF DATA SEQUENCE DVXDGLEKAK KVLDNCHVVS LAVSLGGPES LIQHPASMTH AGVPKEEREA DATA SEQUENCE AGLTDNLIRL SVGCENVQDI IDDLKQALDL VL 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 65 S HA 0.000 nan 4.470 nan 0.000 0.327 65 S C 0.000 174.605 174.600 0.008 0.000 1.055 65 S CA 0.000 58.208 58.200 0.014 0.000 1.107 65 S CB 0.000 63.209 63.200 0.014 0.000 0.593 66 A N 1.534 124.358 122.820 0.006 0.000 1.877 66 A HA 0.048 4.402 4.320 0.057 0.000 0.216 66 A C 1.941 179.515 177.584 -0.016 0.000 1.186 66 A CA 1.841 53.875 52.037 -0.004 0.000 0.620 66 A CB -0.754 18.244 19.000 -0.003 0.000 0.822 66 A HN 0.686 nan 8.150 nan 0.000 0.443 67 L N 0.141 121.356 121.223 -0.013 0.000 2.017 67 L HA -0.160 4.214 4.340 0.057 0.000 0.208 67 L C 2.109 178.970 176.870 -0.014 0.000 1.073 67 L CA 2.627 57.453 54.840 -0.022 0.000 0.745 67 L CB -0.819 41.234 42.059 -0.010 0.000 0.894 67 L HN 0.525 nan 8.230 nan 0.000 0.432 68 E N -0.419 119.781 120.200 0.000 0.000 2.085 68 E HA -0.170 4.214 4.350 0.057 0.000 0.194 68 E C 2.083 178.684 176.600 0.003 0.000 0.994 68 E CA 1.035 57.439 56.400 0.007 0.000 0.801 68 E CB -0.568 29.142 29.700 0.017 0.000 0.743 68 E HN 0.712 nan 8.360 nan 0.000 0.453 69 G N 1.399 110.198 108.800 -0.000 0.000 2.418 69 G HA2 -0.274 3.720 3.960 0.057 0.000 0.217 69 G HA3 -0.274 3.720 3.960 0.057 0.000 0.217 69 G C 1.417 176.313 174.900 -0.007 0.000 1.158 69 G CA 0.700 45.799 45.100 -0.001 0.000 0.771 69 G HN 0.114 nan 8.290 nan 0.000 0.545 70 K N -0.193 120.196 120.400 -0.018 0.000 2.026 70 K HA 0.006 4.360 4.320 0.057 0.000 0.208 70 K C 2.394 178.978 176.600 -0.027 0.000 1.048 70 K CA 0.896 57.167 56.287 -0.028 0.000 0.929 70 K CB -0.160 32.313 32.500 -0.045 0.000 0.713 70 K HN 0.184 nan 8.250 nan 0.000 0.439 71 I N 1.172 121.724 120.570 -0.031 0.000 2.252 71 I HA -0.182 4.022 4.170 0.057 0.000 0.245 71 I C 2.492 178.601 176.117 -0.014 0.000 1.102 71 I CA 1.128 62.403 61.300 -0.041 0.000 1.385 71 I CB -1.473 36.498 38.000 -0.049 0.000 1.064 71 I HN 0.096 nan 8.210 nan 0.000 0.414 72 A N 1.136 123.959 122.820 0.005 0.000 1.883 72 A HA -0.254 4.100 4.320 0.057 0.000 0.217 72 A C 2.395 180.003 177.584 0.041 0.000 1.186 72 A CA 1.903 53.955 52.037 0.024 0.000 0.624 72 A CB -0.591 18.422 19.000 0.022 0.000 0.822 72 A HN 0.353 nan 8.150 nan 0.000 0.444 73 K N -0.580 119.838 120.400 0.030 0.000 2.057 73 K HA -0.046 4.308 4.320 0.057 0.000 0.207 73 K C 1.870 178.528 176.600 0.096 0.000 1.049 73 K CA 1.430 57.743 56.287 0.043 0.000 0.931 73 K CB -0.387 32.120 32.500 0.012 0.000 0.714 73 K HN 0.463 nan 8.250 nan 0.000 0.440 74 L N 0.898 122.153 121.223 0.053 0.000 2.131 74 L HA -0.174 4.200 4.340 0.057 0.000 0.210 74 L C 1.929 178.824 176.870 0.042 0.000 1.092 74 L CA 1.055 55.923 54.840 0.046 0.000 0.759 74 L CB -0.081 41.959 42.059 -0.032 0.000 0.903 74 L HN 0.171 nan 8.230 nan 0.000 0.435 75 E N -0.991 119.221 120.200 0.020 0.000 2.463 75 E HA 0.020 4.404 4.350 0.057 0.000 0.193 75 E C -0.336 176.248 176.600 -0.026 0.000 1.041 75 E CA -0.032 56.324 56.400 -0.073 0.000 0.879 75 E CB 0.097 29.796 29.700 -0.002 0.000 0.997 75 E HN 0.537 nan 8.360 nan 0.000 0.478 76 H N -1.261 117.803 119.070 -0.009 0.000 2.826 76 H HA -0.164 4.425 4.556 0.056 0.000 0.306 76 H C 0.039 175.363 175.328 -0.008 0.000 1.235 76 H CA 0.032 56.074 56.048 -0.011 0.000 1.150 76 H CB -1.541 28.213 29.762 -0.014 0.000 1.409 76 H HN 0.159 nan 8.280 nan 0.000 0.420 77 A N 0.346 123.228 122.820 0.103 0.000 2.337 77 A HA 0.385 4.739 4.320 0.057 0.000 0.331 77 A C 1.095 178.704 177.584 0.040 0.000 1.137 77 A CA -0.587 51.484 52.037 0.056 0.000 0.807 77 A CB 1.294 20.319 19.000 0.042 0.000 1.250 77 A HN 0.397 nan 8.150 nan 0.000 0.468 78 E N 0.093 120.310 120.200 0.029 0.000 2.110 78 E HA 0.092 4.476 4.350 0.057 0.000 0.193 78 E C 0.697 177.312 176.600 0.024 0.000 0.988 78 E CA 1.379 57.792 56.400 0.022 0.000 0.804 78 E CB 0.055 29.766 29.700 0.018 0.000 0.745 78 E HN 0.754 nan 8.360 nan 0.000 0.458 79 A N -0.517 122.320 122.820 0.028 0.000 2.609 79 A HA 0.548 4.902 4.320 0.057 0.000 0.291 79 A C -1.600 176.005 177.584 0.036 0.000 1.096 79 A CA -0.686 51.369 52.037 0.030 0.000 0.684 79 A CB 1.945 20.964 19.000 0.033 0.000 1.282 79 A HN 0.192 nan 8.150 nan 0.000 0.412 80 C N 0.494 119.816 119.300 0.036 0.000 2.888 80 C HA 0.900 5.394 4.460 0.057 0.000 0.308 80 C C -0.342 174.674 174.990 0.045 0.000 1.213 80 C CA 0.437 59.480 59.018 0.042 0.000 1.461 80 C CB 0.804 28.564 27.740 0.032 0.000 1.934 80 C HN 1.961 nan 8.230 nan 0.000 0.474 81 A N 3.573 126.426 122.820 0.055 0.000 2.319 81 A HA 0.836 5.190 4.320 0.057 0.000 0.310 81 A C -0.086 177.532 177.584 0.058 0.000 1.152 81 A CA 0.121 52.191 52.037 0.055 0.000 0.783 81 A CB 0.879 19.917 19.000 0.063 0.000 1.184 81 A HN 1.979 nan 8.150 nan 0.000 0.474 82 A N 2.337 125.187 122.820 0.049 0.000 2.354 82 A HA 0.773 5.127 4.320 0.057 0.000 0.269 82 A C 0.669 178.287 177.584 0.058 0.000 1.109 82 A CA 0.432 52.501 52.037 0.053 0.000 0.800 82 A CB 0.157 19.184 19.000 0.045 0.000 1.045 82 A HN 1.683 nan 8.150 nan 0.000 0.489 83 T N -2.296 112.297 114.554 0.066 0.000 2.831 83 T HA 0.637 5.021 4.350 0.057 0.000 0.287 83 T C 0.863 175.605 174.700 0.069 0.000 1.070 83 T CA 0.010 62.150 62.100 0.067 0.000 1.010 83 T CB 1.298 70.212 68.868 0.077 0.000 1.264 83 T HN 1.251 nan 8.240 nan 0.000 0.532 84 A N 0.590 123.450 122.820 0.068 0.000 2.066 84 A HA 0.464 4.818 4.320 0.057 0.000 0.218 84 A C 1.183 178.810 177.584 0.072 0.000 1.157 84 A CA 1.051 53.129 52.037 0.067 0.000 0.670 84 A CB -1.010 18.026 19.000 0.060 0.000 0.804 84 A HN 1.801 nan 8.150 nan 0.000 0.453 85 S N -4.932 110.814 115.700 0.077 0.000 2.615 85 S HA 0.477 4.981 4.470 0.057 0.000 0.268 85 S C 0.902 175.553 174.600 0.085 0.000 1.146 85 S CA 0.118 58.366 58.200 0.080 0.000 0.818 85 S CB 0.623 63.871 63.200 0.081 0.000 1.111 85 S HN 0.806 nan 8.310 nan 0.000 0.465 86 G N 0.843 109.690 108.800 0.079 0.000 2.440 86 G HA2 -0.132 3.862 3.960 0.057 0.000 0.218 86 G HA3 -0.132 3.862 3.960 0.057 0.000 0.218 86 G C 1.194 176.148 174.900 0.090 0.000 1.154 86 G CA 1.247 46.392 45.100 0.074 0.000 0.767 86 G HN 0.553 nan 8.290 nan 0.000 0.552 87 M N 1.194 120.860 119.600 0.109 0.000 2.159 87 M HA 0.000 4.514 4.480 0.057 0.000 0.263 87 M C 2.808 179.173 176.300 0.108 0.000 1.063 87 M CA 1.171 56.539 55.300 0.113 0.000 1.110 87 M CB -1.685 30.990 32.600 0.126 0.000 1.374 87 M HN 0.273 nan 8.290 nan 0.000 0.411 88 G N -0.163 108.701 108.800 0.106 0.000 2.440 88 G HA2 -0.126 3.868 3.960 0.057 0.000 0.218 88 G HA3 -0.126 3.868 3.960 0.057 0.000 0.218 88 G C 1.667 176.635 174.900 0.112 0.000 1.154 88 G CA 1.385 46.550 45.100 0.109 0.000 0.767 88 G HN 0.550 nan 8.290 nan 0.000 0.552 89 A N 0.744 123.627 122.820 0.105 0.000 1.877 89 A HA 0.030 4.384 4.320 0.057 0.000 0.216 89 A C 2.424 180.079 177.584 0.118 0.000 1.186 89 A CA 1.426 53.528 52.037 0.108 0.000 0.620 89 A CB -0.379 18.684 19.000 0.104 0.000 0.822 89 A HN 0.379 nan 8.150 nan 0.000 0.443 90 I N -0.255 120.383 120.570 0.112 0.000 2.142 90 I HA -0.271 3.933 4.170 0.057 0.000 0.240 90 I C 2.995 179.160 176.117 0.080 0.000 1.078 90 I CA 1.156 62.521 61.300 0.109 0.000 1.343 90 I CB -0.384 37.647 38.000 0.053 0.000 1.046 90 I HN 0.348 nan 8.210 nan 0.000 0.405 91 A N 0.711 123.589 122.820 0.096 0.000 1.877 91 A HA -0.157 4.197 4.320 0.057 0.000 0.216 91 A C 2.520 180.254 177.584 0.251 0.000 1.186 91 A CA 1.874 54.007 52.037 0.161 0.000 0.620 91 A CB -0.956 18.238 19.000 0.323 0.000 0.822 91 A HN 0.433 nan 8.150 nan 0.000 0.443 92 A N -0.561 122.379 122.820 0.199 0.000 2.019 92 A HA -0.028 4.326 4.320 0.057 0.000 0.219 92 A C 2.383 180.053 177.584 0.143 0.000 1.164 92 A CA 2.022 54.157 52.037 0.163 0.000 0.644 92 A CB -0.623 18.445 19.000 0.115 0.000 0.805 92 A HN 0.475 nan 8.150 nan 0.000 0.449 93 S N -0.403 115.394 115.700 0.163 0.000 2.336 93 S HA -0.108 4.396 4.470 0.057 0.000 0.216 93 S C 2.100 176.840 174.600 0.234 0.000 1.032 93 S CA 1.482 59.822 58.200 0.233 0.000 0.973 93 S CB -0.889 62.437 63.200 0.210 0.000 0.888 93 S HN 0.867 nan 8.310 nan 0.000 0.455 94 V N -0.723 119.249 119.914 0.097 0.000 2.307 94 V HA -0.071 4.083 4.120 0.057 0.000 0.245 94 V C 1.879 177.956 176.094 -0.028 0.000 1.045 94 V CA 1.326 63.615 62.300 -0.020 0.000 1.024 94 V CB -1.482 30.225 31.823 -0.193 0.000 0.651 94 V HN 0.616 nan 8.190 nan 0.000 0.449 95 W N 1.067 122.377 121.300 0.017 0.000 2.374 95 W HA -0.079 4.615 4.660 0.057 0.000 0.288 95 W C 2.758 179.207 176.519 -0.116 0.000 1.218 95 W CA 1.546 58.861 57.345 -0.049 0.000 1.245 95 W CB -0.710 28.707 29.460 -0.073 0.000 1.126 95 W HN 0.167 nan 8.180 nan 0.000 0.545 96 T N -0.210 114.357 114.554 0.022 0.000 2.821 96 T HA -0.160 4.225 4.350 0.057 0.000 0.267 96 T C 0.954 175.355 174.700 -0.498 0.000 1.046 96 T CA 1.092 62.987 62.100 -0.341 0.000 1.139 96 T CB -0.417 68.063 68.868 -0.647 0.000 0.871 96 T HN 0.049 nan 8.240 nan 0.000 0.454 97 F N 0.092 120.071 119.950 0.048 0.000 2.653 97 F HA 0.451 5.012 4.527 0.057 0.000 0.304 97 F C 0.492 176.297 175.800 0.009 0.000 1.092 97 F CA -0.423 57.589 58.000 0.020 0.000 1.279 97 F CB 0.269 39.271 39.000 0.004 0.000 1.044 97 F HN -0.016 nan 8.300 nan 0.000 0.564 98 L N 0.856 122.155 121.223 0.127 0.000 2.331 98 L HA 0.568 4.942 4.340 0.057 0.000 0.268 98 L C -0.383 176.541 176.870 0.090 0.000 1.015 98 L CA -0.853 54.038 54.840 0.084 0.000 0.807 98 L CB 2.048 44.123 42.059 0.028 0.000 1.293 98 L HN -0.040 nan 8.230 nan 0.000 0.451 99 K N 0.333 120.783 120.400 0.084 0.000 2.555 99 K HA 0.739 5.093 4.320 0.057 0.000 0.279 99 K C -1.256 175.403 176.600 0.097 0.000 0.986 99 K CA -0.943 55.397 56.287 0.088 0.000 0.880 99 K CB 1.589 34.126 32.500 0.063 0.000 1.474 99 K HN 0.493 nan 8.250 nan 0.000 0.433 100 A N 0.257 123.143 122.820 0.110 0.000 2.567 100 A HA 0.397 4.751 4.320 0.057 0.000 0.240 100 A C 1.278 178.908 177.584 0.077 0.000 1.053 100 A CA 1.346 53.450 52.037 0.111 0.000 0.755 100 A CB -1.271 17.797 19.000 0.114 0.000 0.978 100 A HN 1.587 nan 8.150 nan 0.000 0.507 101 G N 2.076 110.918 108.800 0.070 0.000 2.194 101 G HA2 -0.186 3.808 3.960 0.057 0.000 0.236 101 G HA3 -0.186 3.808 3.960 0.057 0.000 0.236 101 G C 0.023 174.954 174.900 0.052 0.000 0.987 101 G CA 0.377 45.507 45.100 0.051 0.000 0.635 101 G HN 0.824 nan 8.290 nan 0.000 0.520 102 D N -0.011 120.423 120.400 0.057 0.000 2.377 102 D HA 0.544 5.218 4.640 0.057 0.000 0.245 102 D C 0.285 176.635 176.300 0.082 0.000 1.196 102 D CA 0.069 54.103 54.000 0.057 0.000 0.962 102 D CB 0.497 41.320 40.800 0.038 0.000 1.127 102 D HN 0.391 nan 8.370 nan 0.000 0.471 103 H N 0.192 119.228 119.070 -0.056 0.000 2.679 103 H HA 0.532 5.122 4.556 0.057 0.000 0.360 103 H C -1.527 173.720 175.328 -0.136 0.000 1.105 103 H CA -0.828 55.166 56.048 -0.090 0.000 1.196 103 H CB 1.363 31.088 29.762 -0.063 0.000 1.636 103 H HN 0.247 nan 8.280 nan 0.000 0.531 104 L N 6.488 127.314 121.223 -0.661 0.000 2.362 104 L HA 0.496 4.870 4.340 0.057 0.000 0.275 104 L C -1.298 175.063 176.870 -0.847 0.000 0.998 104 L CA -0.732 53.699 54.840 -0.682 0.000 0.820 104 L CB 1.366 43.037 42.059 -0.647 0.000 1.270 104 L HN 0.576 nan 8.230 nan 0.000 0.415 105 I N 3.988 124.185 120.570 -0.621 0.000 2.321 105 I HA 0.379 4.583 4.170 0.057 0.000 0.291 105 I C -0.038 175.899 176.117 -0.300 0.000 0.998 105 I CA -0.088 60.951 61.300 -0.435 0.000 1.227 105 I CB 1.772 39.631 38.000 -0.236 0.000 1.368 105 I HN 0.548 nan 8.210 nan 0.000 0.466 106 S N 4.060 119.574 115.700 -0.310 0.000 2.532 106 S HA 0.319 4.823 4.470 0.057 0.000 0.301 106 S C -0.698 173.959 174.600 0.095 0.000 1.083 106 S CA -0.707 57.469 58.200 -0.041 0.000 1.025 106 S CB 1.572 64.748 63.200 -0.041 0.000 1.056 106 S HN 0.657 nan 8.310 nan 0.000 0.494 107 D N 0.954 121.496 120.400 0.237 0.000 2.400 107 D HA 0.100 4.774 4.640 0.057 0.000 0.238 107 D C 0.854 177.333 176.300 0.297 0.000 1.157 107 D CA 0.058 54.182 54.000 0.207 0.000 0.889 107 D CB 0.728 41.654 40.800 0.209 0.000 1.199 107 D HN 0.604 nan 8.370 nan 0.000 0.436 108 D N 0.833 121.369 120.400 0.227 0.000 2.349 108 D HA -0.044 4.630 4.640 0.057 0.000 0.215 108 D C -0.107 176.313 176.300 0.200 0.000 1.016 108 D CA -0.083 54.064 54.000 0.244 0.000 0.870 108 D CB -0.670 40.227 40.800 0.162 0.000 0.917 108 D HN 0.114 nan 8.370 nan 0.000 0.524 109 C N 1.906 121.316 119.300 0.182 0.000 2.170 109 C HA 0.548 5.042 4.460 0.057 0.000 0.339 109 C C -0.013 175.086 174.990 0.183 0.000 1.056 109 C CA -0.959 58.145 59.018 0.144 0.000 1.535 109 C CB -1.463 26.342 27.740 0.108 0.000 1.785 109 C HN 0.266 nan 8.230 nan 0.000 0.440 110 L N 1.714 123.065 121.223 0.213 0.000 2.341 110 L HA 0.457 4.831 4.340 0.057 0.000 0.267 110 L C -0.196 176.793 176.870 0.199 0.000 1.009 110 L CA -0.971 54.006 54.840 0.228 0.000 0.819 110 L CB 1.169 43.387 42.059 0.265 0.000 1.323 110 L HN 0.431 nan 8.230 nan 0.000 0.425 111 Y N 1.101 121.431 120.300 0.051 0.000 2.810 111 Y HA -0.010 4.575 4.550 0.058 0.000 0.332 111 Y C 1.291 177.222 175.900 0.052 0.000 1.243 111 Y CA 0.433 58.559 58.100 0.044 0.000 1.537 111 Y CB 1.192 39.654 38.460 0.003 0.000 1.265 111 Y HN 0.742 nan 8.280 nan 0.000 0.572 112 G N 3.790 112.375 108.800 -0.358 0.000 2.556 112 G HA2 -0.349 3.645 3.960 0.057 0.000 0.220 112 G HA3 -0.349 3.645 3.960 0.057 0.000 0.220 112 G C 1.580 176.239 174.900 -0.402 0.000 1.156 112 G CA 1.286 46.195 45.100 -0.318 0.000 0.766 112 G HN 0.810 nan 8.290 nan 0.000 0.583 113 C N 0.295 119.147 119.300 -0.747 0.000 2.440 113 C HA 0.029 4.523 4.460 0.057 0.000 0.278 113 C C 3.234 178.071 174.990 -0.255 0.000 1.295 113 C CA 1.420 60.196 59.018 -0.404 0.000 1.738 113 C CB -1.042 26.498 27.740 -0.333 0.000 1.987 113 C HN 0.484 nan 8.230 nan 0.000 0.492 114 T N -0.797 113.599 114.554 -0.263 0.000 2.708 114 T HA -0.212 4.172 4.350 0.057 0.000 0.266 114 T C 1.824 176.186 174.700 -0.563 0.000 1.037 114 T CA 1.504 63.331 62.100 -0.456 0.000 1.146 114 T CB -0.531 68.130 68.868 -0.346 0.000 0.865 114 T HN 0.607 nan 8.240 nan 0.000 0.435 115 H N 1.177 120.063 119.070 -0.306 0.000 2.319 115 H HA -0.044 4.546 4.556 0.056 0.000 0.299 115 H C 2.439 177.739 175.328 -0.048 0.000 1.092 115 H CA 1.820 57.789 56.048 -0.131 0.000 1.302 115 H CB -0.363 29.308 29.762 -0.152 0.000 1.373 115 H HN 0.373 nan 8.280 nan 0.000 0.497 116 A N 0.973 123.847 122.820 0.091 0.000 1.898 116 A HA -0.131 4.223 4.320 0.057 0.000 0.216 116 A C 2.578 180.252 177.584 0.151 0.000 1.181 116 A CA 1.333 53.471 52.037 0.168 0.000 0.620 116 A CB -0.837 18.213 19.000 0.084 0.000 0.819 116 A HN 0.412 nan 8.150 nan 0.000 0.442 117 L N -1.125 120.101 121.223 0.004 0.000 2.013 117 L HA -0.157 4.217 4.340 0.057 0.000 0.212 117 L C 2.149 179.109 176.870 0.150 0.000 1.073 117 L CA 2.200 57.056 54.840 0.026 0.000 0.753 117 L CB -0.740 41.225 42.059 -0.156 0.000 0.890 117 L HN 0.323 nan 8.230 nan 0.000 0.432 118 F N 0.256 120.176 119.950 -0.049 0.000 2.098 118 F HA -0.079 4.482 4.527 0.056 0.000 0.294 118 F C 2.732 178.556 175.800 0.040 0.000 1.107 118 F CA 1.425 59.370 58.000 -0.092 0.000 1.234 118 F CB -1.302 37.611 39.000 -0.146 0.000 1.002 118 F HN 0.308 nan 8.300 nan 0.000 0.472 119 E N -1.104 119.333 120.200 0.396 0.000 2.106 119 E HA -0.187 4.197 4.350 0.057 0.000 0.192 119 E C 2.064 178.635 176.600 -0.048 0.000 0.984 119 E CA 1.263 57.799 56.400 0.227 0.000 0.806 119 E CB 0.034 29.783 29.700 0.082 0.000 0.750 119 E HN 0.421 nan 8.360 nan 0.000 0.458 120 H N -1.112 118.066 119.070 0.180 0.000 2.393 120 H HA 0.107 4.697 4.556 0.057 0.000 0.301 120 H C 2.225 177.643 175.328 0.150 0.000 1.019 120 H CA 0.530 56.657 56.048 0.132 0.000 1.311 120 H CB 0.312 30.134 29.762 0.100 0.000 1.475 120 H HN 0.126 nan 8.280 nan 0.000 0.572 121 Q N 0.937 120.939 119.800 0.335 0.000 2.062 121 Q HA 0.005 4.379 4.340 0.057 0.000 0.196 121 Q C 2.668 178.973 176.000 0.508 0.000 0.967 121 Q CA 0.482 56.548 55.803 0.438 0.000 0.832 121 Q CB -0.338 28.722 28.738 0.538 0.000 0.899 121 Q HN 0.367 nan 8.270 nan 0.000 0.442 122 L N 0.503 121.882 121.223 0.261 0.000 2.012 122 L HA -0.183 4.191 4.340 0.057 0.000 0.210 122 L C 2.689 179.677 176.870 0.196 0.000 1.073 122 L CA 1.349 56.270 54.840 0.134 0.000 0.748 122 L CB -0.432 41.559 42.059 -0.113 0.000 0.891 122 L HN 0.205 nan 8.230 nan 0.000 0.431 123 R N 0.100 120.677 120.500 0.127 0.000 2.120 123 R HA -0.199 4.175 4.340 0.057 0.000 0.234 123 R C 2.304 178.646 176.300 0.070 0.000 1.123 123 R CA 1.256 57.406 56.100 0.083 0.000 0.975 123 R CB -0.234 30.098 30.300 0.053 0.000 0.866 123 R HN 0.278 nan 8.270 nan 0.000 0.446 124 K N 0.155 120.587 120.400 0.054 0.000 2.152 124 K HA -0.130 4.225 4.320 0.057 0.000 0.206 124 K C 0.414 176.834 176.600 -0.300 0.000 1.048 124 K CA 1.253 57.449 56.287 -0.150 0.000 0.933 124 K CB 0.089 32.443 32.500 -0.243 0.000 0.721 124 K HN 0.047 nan 8.250 nan 0.000 0.447 125 F N 0.064 120.113 119.950 0.165 0.000 2.750 125 F HA 0.300 4.861 4.527 0.057 0.000 0.297 125 F C 1.035 176.908 175.800 0.121 0.000 1.138 125 F CA 0.154 58.248 58.000 0.156 0.000 1.346 125 F CB 0.977 40.127 39.000 0.250 0.000 0.965 125 F HN 0.215 nan 8.300 nan 0.000 0.514 126 G N 0.293 109.200 108.800 0.179 0.000 2.136 126 G HA2 -0.245 3.750 3.960 0.057 0.000 0.242 126 G HA3 -0.245 3.750 3.960 0.057 0.000 0.242 126 G C -0.104 174.861 174.900 0.108 0.000 0.989 126 G CA 0.067 45.240 45.100 0.122 0.000 0.682 126 G HN 0.163 nan 8.290 nan 0.000 0.522 127 V N 0.941 120.923 119.914 0.114 0.000 2.432 127 V HA 0.370 4.524 4.120 0.057 0.000 0.275 127 V C 0.673 176.782 176.094 0.024 0.000 1.043 127 V CA -0.573 61.760 62.300 0.055 0.000 0.925 127 V CB 1.498 33.329 31.823 0.014 0.000 0.985 127 V HN 0.413 nan 8.190 nan 0.000 0.466 128 E N 3.244 123.469 120.200 0.042 0.000 2.338 128 E HA 0.471 4.855 4.350 0.057 0.000 0.272 128 E C -1.043 175.578 176.600 0.035 0.000 1.029 128 E CA -0.288 56.157 56.400 0.075 0.000 0.872 128 E CB 1.697 31.473 29.700 0.128 0.000 1.015 128 E HN 0.446 nan 8.360 nan 0.000 0.417 129 V N 3.638 123.524 119.914 -0.048 0.000 2.577 129 V HA 0.215 4.369 4.120 0.057 0.000 0.303 129 V C -0.660 175.285 176.094 -0.248 0.000 1.042 129 V CA -0.910 61.215 62.300 -0.291 0.000 0.872 129 V CB 2.060 33.615 31.823 -0.446 0.000 0.998 129 V HN 0.659 nan 8.190 nan 0.000 0.423 130 D N 3.522 123.734 120.400 -0.312 0.000 2.278 130 D HA 0.497 5.172 4.640 0.057 0.000 0.245 130 D C -1.049 174.983 176.300 -0.447 0.000 1.052 130 D CA -0.087 53.784 54.000 -0.216 0.000 0.834 130 D CB 2.196 42.989 40.800 -0.012 0.000 1.194 130 D HN 0.295 nan 8.370 nan 0.000 0.481 131 F N 2.765 122.664 119.950 -0.085 0.000 2.404 131 F HA 0.428 4.989 4.527 0.056 0.000 0.354 131 F C 0.791 176.528 175.800 -0.104 0.000 1.122 131 F CA -0.827 57.128 58.000 -0.075 0.000 1.080 131 F CB 0.878 39.863 39.000 -0.026 0.000 1.131 131 F HN 0.177 nan 8.300 nan 0.000 0.471 132 I N -1.141 119.439 120.570 0.017 0.000 2.969 132 I HA 0.548 4.752 4.170 0.057 0.000 0.307 132 I C -1.192 174.919 176.117 -0.010 0.000 1.149 132 I CA -1.109 60.139 61.300 -0.088 0.000 1.008 132 I CB 2.148 39.929 38.000 -0.364 0.000 1.232 132 I HN 0.234 nan 8.210 nan 0.000 0.435 133 D N 4.349 124.745 120.400 -0.006 0.000 2.374 133 D HA 0.267 4.941 4.640 0.057 0.000 0.240 133 D C 0.577 176.858 176.300 -0.032 0.000 1.229 133 D CA 0.029 54.031 54.000 0.003 0.000 0.895 133 D CB 1.016 41.825 40.800 0.014 0.000 1.046 133 D HN 0.637 nan 8.370 nan 0.000 0.498 134 M N 2.554 122.117 119.600 -0.061 0.000 2.630 134 M HA -0.019 4.495 4.480 0.057 0.000 0.254 134 M C 1.694 177.904 176.300 -0.150 0.000 1.092 134 M CA 0.314 55.531 55.300 -0.139 0.000 1.087 134 M CB 0.281 32.730 32.600 -0.252 0.000 1.453 134 M HN 0.458 nan 8.290 nan 0.000 0.509 135 A N -0.075 122.690 122.820 -0.092 0.000 2.167 135 A HA 0.110 4.464 4.320 0.057 0.000 0.214 135 A C 0.868 178.426 177.584 -0.044 0.000 1.151 135 A CA 0.248 52.243 52.037 -0.069 0.000 0.735 135 A CB -0.197 18.783 19.000 -0.034 0.000 0.802 135 A HN 0.201 nan 8.150 nan 0.000 0.467 136 V N 2.274 122.169 119.914 -0.032 0.000 2.455 136 V HA 0.176 4.330 4.120 0.057 0.000 0.273 136 V C -2.301 173.784 176.094 -0.016 0.000 1.045 136 V CA -1.512 60.781 62.300 -0.012 0.000 0.976 136 V CB 0.742 32.571 31.823 0.009 0.000 0.993 136 V HN 0.221 nan 8.190 nan 0.000 0.475 137 P HA 0.197 nan 4.420 nan 0.000 0.265 137 P C 1.006 178.304 177.300 -0.002 0.000 1.193 137 P CA 1.223 64.314 63.100 -0.014 0.000 0.765 137 P CB 0.582 32.276 31.700 -0.009 0.000 0.823 138 G N 3.001 111.799 108.800 -0.004 0.000 2.205 138 G HA2 -0.345 3.649 3.960 0.057 0.000 0.261 138 G HA3 -0.345 3.649 3.960 0.057 0.000 0.261 138 G C 1.390 176.309 174.900 0.032 0.000 0.980 138 G CA 0.460 45.565 45.100 0.008 0.000 0.632 138 G HN 0.526 nan 8.290 nan 0.000 0.533 139 N N 0.376 119.102 118.700 0.043 0.000 2.244 139 N HA 0.088 4.862 4.740 0.057 0.000 0.183 139 N C 2.297 177.908 175.510 0.168 0.000 1.016 139 N CA 1.517 54.636 53.050 0.116 0.000 0.866 139 N CB -0.261 38.270 38.487 0.075 0.000 0.980 139 N HN 0.614 nan 8.380 nan 0.000 0.430 140 I N 1.165 121.774 120.570 0.064 0.000 2.163 140 I HA -0.238 3.966 4.170 0.057 0.000 0.240 140 I C 2.035 178.204 176.117 0.085 0.000 1.081 140 I CA 1.119 62.455 61.300 0.060 0.000 1.353 140 I CB -0.280 37.720 38.000 -0.000 0.000 1.054 140 I HN 0.244 nan 8.210 nan 0.000 0.407 141 E N 0.958 121.188 120.200 0.049 0.000 2.153 141 E HA -0.259 4.125 4.350 0.057 0.000 0.194 141 E C 2.040 178.658 176.600 0.029 0.000 0.988 141 E CA 0.816 57.237 56.400 0.035 0.000 0.811 141 E CB -0.383 29.326 29.700 0.014 0.000 0.746 141 E HN 0.376 nan 8.360 nan 0.000 0.466 142 K N 0.721 121.137 120.400 0.026 0.000 2.113 142 K HA -0.173 4.181 4.320 0.057 0.000 0.208 142 K C 1.594 178.104 176.600 -0.150 0.000 1.047 142 K CA 1.277 57.528 56.287 -0.060 0.000 0.928 142 K CB -0.086 32.375 32.500 -0.065 0.000 0.716 142 K HN 0.395 nan 8.250 nan 0.000 0.446 143 H N -0.245 118.837 119.070 0.020 0.000 2.551 143 H HA 0.139 4.729 4.556 0.057 0.000 0.271 143 H C 0.210 175.585 175.328 0.080 0.000 0.984 143 H CA -0.164 55.911 56.048 0.045 0.000 1.164 143 H CB 0.298 30.097 29.762 0.062 0.000 1.437 143 H HN 0.067 nan 8.280 nan 0.000 0.550 144 L N 2.276 123.574 121.223 0.125 0.000 2.490 144 L HA 0.031 4.405 4.340 0.057 0.000 0.274 144 L C 0.383 177.277 176.870 0.040 0.000 1.201 144 L CA 0.878 55.778 54.840 0.101 0.000 0.869 144 L CB 0.445 42.536 42.059 0.055 0.000 1.123 144 L HN 0.031 nan 8.230 nan 0.000 0.484 145 K N 3.518 123.942 120.400 0.041 0.000 2.400 145 K HA 0.374 4.728 4.320 0.057 0.000 0.246 145 K C -1.958 174.639 176.600 -0.004 0.000 0.995 145 K CA -1.736 54.524 56.287 -0.045 0.000 0.840 145 K CB 1.557 33.931 32.500 -0.210 0.000 1.293 145 K HN 0.098 nan 8.250 nan 0.000 0.445 146 P HA -0.176 nan 4.420 nan 0.000 0.219 146 P C 0.361 177.668 177.300 0.012 0.000 1.146 146 P CA 1.364 64.461 63.100 -0.004 0.000 0.808 146 P CB 0.078 31.770 31.700 -0.014 0.000 0.779 147 N N -2.501 116.208 118.700 0.016 0.000 2.230 147 N HA 0.010 4.784 4.740 0.057 0.000 0.202 147 N C -0.272 175.297 175.510 0.097 0.000 1.119 147 N CA 0.219 53.295 53.050 0.044 0.000 0.851 147 N CB -1.065 37.441 38.487 0.032 0.000 0.990 147 N HN -0.107 nan 8.380 nan 0.000 0.497 148 T N 1.504 116.138 114.554 0.133 0.000 2.867 148 T HA 0.060 4.445 4.350 0.057 0.000 0.297 148 T C 1.033 175.756 174.700 0.039 0.000 0.989 148 T CA 0.147 62.340 62.100 0.154 0.000 1.159 148 T CB 1.605 70.579 68.868 0.178 0.000 0.928 148 T HN 0.247 nan 8.240 nan 0.000 0.538 149 R N 2.958 123.449 120.500 -0.016 0.000 2.310 149 R HA 0.410 4.784 4.340 0.057 0.000 0.199 149 R C -0.091 176.170 176.300 -0.064 0.000 0.891 149 R CA 0.570 56.654 56.100 -0.026 0.000 1.060 149 R CB 0.520 30.817 30.300 -0.006 0.000 1.188 149 R HN 0.666 nan 8.270 nan 0.000 0.607 150 I N 0.639 121.138 120.570 -0.119 0.000 2.619 150 I HA 0.353 4.557 4.170 0.057 0.000 0.292 150 I C -1.232 174.798 176.117 -0.144 0.000 1.100 150 I CA -1.282 59.943 61.300 -0.126 0.000 1.043 150 I CB 2.878 40.788 38.000 -0.151 0.000 1.239 150 I HN -0.304 nan 8.210 nan 0.000 0.420 151 V N 5.885 125.761 119.914 -0.064 0.000 2.407 151 V HA 0.367 4.521 4.120 0.057 0.000 0.291 151 V C -1.313 174.830 176.094 0.081 0.000 1.018 151 V CA -0.630 61.667 62.300 -0.005 0.000 0.842 151 V CB 1.705 33.552 31.823 0.040 0.000 0.996 151 V HN 0.514 nan 8.190 nan 0.000 0.426 152 Y N 7.307 127.596 120.300 -0.018 0.000 2.409 152 Y HA 0.826 5.411 4.550 0.058 0.000 0.343 152 Y C -0.776 175.256 175.900 0.221 0.000 0.973 152 Y CA -1.299 56.814 58.100 0.023 0.000 1.064 152 Y CB 1.749 40.211 38.460 0.003 0.000 1.207 152 Y HN 0.637 nan 8.280 nan 0.000 0.452 153 F N 1.399 121.057 119.950 -0.487 0.000 2.713 153 F HA 0.674 5.234 4.527 0.055 0.000 0.311 153 F C -1.856 173.687 175.800 -0.429 0.000 1.141 153 F CA -1.288 56.550 58.000 -0.271 0.000 0.939 153 F CB 1.271 40.212 39.000 -0.099 0.000 1.325 153 F HN 0.394 nan 8.300 nan 0.000 0.453 154 E N 0.458 120.647 120.200 -0.018 0.000 2.207 154 E HA 0.594 4.978 4.350 0.057 0.000 0.270 154 E C -1.163 175.506 176.600 0.115 0.000 0.927 154 E CA -1.157 55.175 56.400 -0.114 0.000 0.799 154 E CB 2.315 31.929 29.700 -0.144 0.000 1.172 154 E HN 0.726 nan 8.360 nan 0.000 0.404 155 T N 1.425 116.015 114.554 0.060 0.000 2.896 155 T HA 0.380 4.764 4.350 0.057 0.000 0.297 155 T C -2.689 172.078 174.700 0.111 0.000 1.108 155 T CA -2.222 59.964 62.100 0.144 0.000 1.004 155 T CB 0.997 70.006 68.868 0.235 0.000 1.159 155 T HN 0.155 nan 8.240 nan 0.000 0.499 156 P HA 0.007 nan 4.420 nan 0.000 0.259 156 P C -0.928 176.507 177.300 0.225 0.000 1.111 156 P CA 0.407 63.646 63.100 0.231 0.000 0.758 156 P CB -0.249 31.617 31.700 0.278 0.000 0.693 157 A N 3.595 126.528 122.820 0.188 0.000 2.252 157 A HA 0.326 4.680 4.320 0.057 0.000 0.305 157 A C 1.042 178.735 177.584 0.182 0.000 1.097 157 A CA -0.072 52.041 52.037 0.127 0.000 0.849 157 A CB -0.040 19.037 19.000 0.129 0.000 1.142 157 A HN 0.715 nan 8.150 nan 0.000 0.499 158 N N -0.685 118.096 118.700 0.136 0.000 1.097 158 N HA -0.232 4.542 4.740 0.057 0.000 0.121 158 N C -1.584 174.032 175.510 0.176 0.000 0.565 158 N CA 1.521 54.665 53.050 0.158 0.000 0.824 158 N CB -0.412 38.133 38.487 0.097 0.000 1.291 158 N HN 0.486 nan 8.380 nan 0.000 0.707 159 P HA 0.038 nan 4.420 nan 0.000 0.227 159 P C 0.435 177.684 177.300 -0.086 0.000 1.161 159 P CA 1.598 64.691 63.100 -0.012 0.000 0.788 159 P CB 0.105 31.734 31.700 -0.118 0.000 0.822 160 T N -3.735 110.755 114.554 -0.107 0.000 3.129 160 T HA 0.223 4.607 4.350 0.057 0.000 0.267 160 T C 0.518 175.303 174.700 0.140 0.000 1.018 160 T CA -0.427 61.524 62.100 -0.248 0.000 0.903 160 T CB -0.473 68.110 68.868 -0.475 0.000 1.067 160 T HN -0.237 nan 8.240 nan 0.000 0.549 161 L N 0.287 121.630 121.223 0.201 0.000 3.717 161 L HA -0.141 4.233 4.340 0.057 0.000 0.414 161 L C 0.466 177.557 176.870 0.368 0.000 1.228 161 L CA 0.584 55.593 54.840 0.282 0.000 0.918 161 L CB -2.441 39.748 42.059 0.218 0.000 1.865 161 L HN 0.615 nan 8.230 nan 0.000 0.922 162 K N 0.277 120.833 120.400 0.261 0.000 2.451 162 K HA 0.310 4.664 4.320 0.057 0.000 0.280 162 K C 0.099 176.817 176.600 0.196 0.000 1.020 162 K CA -0.193 56.218 56.287 0.207 0.000 1.008 162 K CB 0.761 33.329 32.500 0.114 0.000 0.917 162 K HN 0.096 nan 8.250 nan 0.000 0.478 163 V N 6.573 126.598 119.914 0.184 0.000 2.439 163 V HA 0.352 4.506 4.120 0.057 0.000 0.282 163 V C 0.149 176.283 176.094 0.066 0.000 1.039 163 V CA -0.655 61.733 62.300 0.147 0.000 0.913 163 V CB 1.205 33.130 31.823 0.170 0.000 0.983 163 V HN 0.642 nan 8.190 nan 0.000 0.460 164 I N 3.202 123.798 120.570 0.043 0.000 2.406 164 I HA 0.313 4.518 4.170 0.057 0.000 0.290 164 I C -0.170 175.915 176.117 -0.053 0.000 0.999 164 I CA -0.549 60.701 61.300 -0.085 0.000 1.124 164 I CB 1.817 39.645 38.000 -0.286 0.000 1.289 164 I HN 0.529 nan 8.210 nan 0.000 0.441 165 D N 6.602 126.955 120.400 -0.079 0.000 2.363 165 D HA 0.110 4.784 4.640 0.057 0.000 0.263 165 D C 0.976 177.259 176.300 -0.029 0.000 1.258 165 D CA 0.439 54.419 54.000 -0.033 0.000 0.907 165 D CB 0.897 41.675 40.800 -0.035 0.000 1.107 165 D HN 0.424 nan 8.370 nan 0.000 0.495 166 I N 3.093 123.707 120.570 0.074 0.000 2.163 166 I HA -0.202 4.003 4.170 0.057 0.000 0.240 166 I C 2.345 178.527 176.117 0.108 0.000 1.081 166 I CA 0.700 62.114 61.300 0.190 0.000 1.353 166 I CB -0.126 37.979 38.000 0.175 0.000 1.054 166 I HN 0.524 nan 8.210 nan 0.000 0.407 167 E N 0.978 121.208 120.200 0.052 0.000 2.097 167 E HA -0.339 4.045 4.350 0.057 0.000 0.196 167 E C 1.699 178.309 176.600 0.015 0.000 1.000 167 E CA 2.152 58.569 56.400 0.029 0.000 0.804 167 E CB -0.045 29.664 29.700 0.015 0.000 0.740 167 E HN 0.444 nan 8.360 nan 0.000 0.454 168 D N -0.555 119.843 120.400 -0.003 0.000 2.117 168 D HA -0.095 4.579 4.640 0.057 0.000 0.198 168 D C 1.842 178.122 176.300 -0.033 0.000 0.982 168 D CA 1.501 55.488 54.000 -0.021 0.000 0.828 168 D CB -0.088 40.691 40.800 -0.036 0.000 0.967 168 D HN 0.272 nan 8.370 nan 0.000 0.464 169 A N -0.146 122.639 122.820 -0.059 0.000 1.902 169 A HA -0.122 4.232 4.320 0.057 0.000 0.217 169 A C 2.457 180.058 177.584 0.028 0.000 1.181 169 A CA 1.540 53.535 52.037 -0.071 0.000 0.623 169 A CB -0.872 17.989 19.000 -0.232 0.000 0.818 169 A HN 0.218 nan 8.150 nan 0.000 0.443 170 V N 0.215 120.168 119.914 0.063 0.000 2.343 170 V HA -0.284 3.870 4.120 0.057 0.000 0.247 170 V C 2.456 178.562 176.094 0.020 0.000 1.051 170 V CA 2.343 64.672 62.300 0.049 0.000 1.036 170 V CB -0.674 31.174 31.823 0.042 0.000 0.654 170 V HN 0.537 nan 8.190 nan 0.000 0.451 171 K N -0.363 120.044 120.400 0.011 0.000 2.103 171 K HA -0.233 4.121 4.320 0.057 0.000 0.207 171 K C 2.281 178.882 176.600 0.002 0.000 1.048 171 K CA 1.692 57.981 56.287 0.004 0.000 0.930 171 K CB -0.200 32.300 32.500 -0.000 0.000 0.716 171 K HN 0.584 nan 8.250 nan 0.000 0.444 172 Q N -0.020 119.780 119.800 -0.000 0.000 2.046 172 Q HA -0.094 4.280 4.340 0.057 0.000 0.200 172 Q C 2.207 178.211 176.000 0.008 0.000 0.975 172 Q CA 1.307 57.111 55.803 0.001 0.000 0.836 172 Q CB -0.167 28.569 28.738 -0.005 0.000 0.896 172 Q HN 0.315 nan 8.270 nan 0.000 0.428 173 A N 1.312 124.139 122.820 0.012 0.000 1.933 173 A HA -0.154 4.200 4.320 0.057 0.000 0.218 173 A C 1.861 179.448 177.584 0.005 0.000 1.175 173 A CA 1.054 53.098 52.037 0.012 0.000 0.628 173 A CB -0.256 18.754 19.000 0.017 0.000 0.814 173 A HN 0.109 nan 8.150 nan 0.000 0.444 174 R N -0.183 120.319 120.500 0.003 0.000 2.339 174 R HA 0.029 4.403 4.340 0.057 0.000 0.199 174 R C 0.877 177.176 176.300 -0.001 0.000 1.018 174 R CA 0.336 56.436 56.100 -0.001 0.000 1.036 174 R CB -0.220 30.079 30.300 -0.002 0.000 0.899 174 R HN 0.357 nan 8.270 nan 0.000 0.473 175 K N 0.703 121.104 120.400 0.002 0.000 2.283 175 K HA -0.010 4.345 4.320 0.057 0.000 0.202 175 K C 0.658 177.259 176.600 0.002 0.000 1.048 175 K CA 0.864 57.152 56.287 0.002 0.000 0.948 175 K CB 0.246 32.748 32.500 0.003 0.000 0.742 175 K HN 0.359 nan 8.250 nan 0.000 0.458 176 Q N 0.331 120.132 119.800 0.003 0.000 2.451 176 Q HA 0.235 4.609 4.340 0.057 0.000 0.281 176 Q C -0.877 175.122 176.000 -0.001 0.000 1.099 176 Q CA -1.083 54.722 55.803 0.003 0.000 0.806 176 Q CB 2.032 30.775 28.738 0.008 0.000 1.419 176 Q HN -0.081 nan 8.270 nan 0.000 0.427 177 K N -0.154 120.245 120.400 -0.002 0.000 2.258 177 K HA 0.189 4.543 4.320 0.057 0.000 0.264 177 K C -0.537 176.058 176.600 -0.008 0.000 1.007 177 K CA -0.324 55.960 56.287 -0.005 0.000 0.941 177 K CB 0.325 32.824 32.500 -0.003 0.000 0.966 177 K HN 0.460 nan 8.250 nan 0.000 0.480 178 D N -0.124 120.266 120.400 -0.017 0.000 2.723 178 D HA -0.178 4.496 4.640 0.057 0.000 0.236 178 D C -0.895 175.385 176.300 -0.033 0.000 1.138 178 D CA 0.916 54.901 54.000 -0.026 0.000 0.676 178 D CB -1.263 39.531 40.800 -0.010 0.000 1.069 178 D HN 0.567 nan 8.370 nan 0.000 0.430 179 I N 0.654 121.202 120.570 -0.037 0.000 2.321 179 I HA 0.200 4.404 4.170 0.057 0.000 0.291 179 I C 0.774 176.848 176.117 -0.071 0.000 0.998 179 I CA -0.773 60.501 61.300 -0.044 0.000 1.227 179 I CB 1.127 39.112 38.000 -0.024 0.000 1.368 179 I HN -0.164 nan 8.210 nan 0.000 0.466 180 L N 7.256 128.419 121.223 -0.100 0.000 2.278 180 L HA 0.304 4.678 4.340 0.057 0.000 0.287 180 L C -0.274 176.542 176.870 -0.090 0.000 1.072 180 L CA -0.597 54.163 54.840 -0.134 0.000 0.819 180 L CB 1.007 42.935 42.059 -0.218 0.000 1.176 180 L HN 0.310 nan 8.230 nan 0.000 0.435 181 V N 5.778 125.643 119.914 -0.082 0.000 2.432 181 V HA 0.332 4.486 4.120 0.057 0.000 0.271 181 V C 0.293 176.305 176.094 -0.137 0.000 1.046 181 V CA -0.120 62.138 62.300 -0.070 0.000 0.945 181 V CB 1.192 32.999 31.823 -0.027 0.000 0.992 181 V HN 0.495 nan 8.190 nan 0.000 0.471 182 I N 5.401 125.866 120.570 -0.176 0.000 2.436 182 I HA 0.528 4.732 4.170 0.057 0.000 0.289 182 I C -0.715 175.048 176.117 -0.590 0.000 1.010 182 I CA -0.731 60.430 61.300 -0.232 0.000 1.098 182 I CB 2.086 40.095 38.000 0.015 0.000 1.266 182 I HN 0.261 nan 8.210 nan 0.000 0.434 183 V N 4.351 123.901 119.914 -0.607 0.000 2.487 183 V HA 0.237 4.391 4.120 0.057 0.000 0.298 183 V C -0.446 175.286 176.094 -0.603 0.000 1.028 183 V CA -0.611 61.182 62.300 -0.845 0.000 0.860 183 V CB 2.116 33.452 31.823 -0.812 0.000 0.991 183 V HN 0.646 nan 8.190 nan 0.000 0.427 184 D N 3.685 123.706 120.400 -0.632 0.000 2.352 184 D HA 0.078 4.752 4.640 0.057 0.000 0.245 184 D C 0.512 176.570 176.300 -0.405 0.000 1.224 184 D CA 0.167 53.918 54.000 -0.414 0.000 0.879 184 D CB 0.701 41.334 40.800 -0.279 0.000 1.057 184 D HN 0.522 nan 8.370 nan 0.000 0.491 185 N N 2.322 120.731 118.700 -0.485 0.000 2.276 185 N HA 0.027 4.801 4.740 0.057 0.000 0.212 185 N C 0.998 176.389 175.510 -0.198 0.000 1.127 185 N CA -0.001 52.822 53.050 -0.379 0.000 0.834 185 N CB 0.328 38.562 38.487 -0.422 0.000 1.014 185 N HN 0.245 nan 8.380 nan 0.000 0.491 186 T N -0.014 114.452 114.554 -0.147 0.000 2.635 186 T HA -0.126 4.258 4.350 0.057 0.000 0.267 186 T C 1.093 176.081 174.700 0.479 0.000 1.040 186 T CA 1.253 63.466 62.100 0.189 0.000 1.156 186 T CB -0.261 68.644 68.868 0.062 0.000 0.863 186 T HN 0.214 nan 8.240 nan 0.000 0.430 187 F N 1.310 121.351 119.950 0.151 0.000 2.206 187 F HA 0.212 4.774 4.527 0.058 0.000 0.298 187 F C 2.648 178.654 175.800 0.343 0.000 1.090 187 F CA 0.041 58.181 58.000 0.233 0.000 1.323 187 F CB -1.395 37.683 39.000 0.130 0.000 1.028 187 F HN 0.168 nan 8.300 nan 0.000 0.492 188 A N -0.352 122.686 122.820 0.363 0.000 1.930 188 A HA 0.137 4.491 4.320 0.057 0.000 0.215 188 A C 1.014 178.619 177.584 0.035 0.000 1.176 188 A CA 1.193 53.326 52.037 0.161 0.000 0.632 188 A CB -0.835 18.207 19.000 0.070 0.000 0.819 188 A HN 0.518 nan 8.150 nan 0.000 0.445 189 S N -2.834 112.960 115.700 0.157 0.000 3.661 189 S HA -0.075 4.429 4.470 0.057 0.000 0.772 189 S C -2.090 172.534 174.600 0.039 0.000 1.194 189 S CA 0.278 58.542 58.200 0.106 0.000 1.148 189 S CB -1.710 61.308 63.200 -0.303 0.000 0.564 189 S HN 0.102 nan 8.310 nan 0.000 0.482 190 P HA 0.080 nan 4.420 nan 0.000 0.225 190 P C 1.570 178.804 177.300 -0.109 0.000 1.148 190 P CA 0.850 63.910 63.100 -0.067 0.000 0.779 190 P CB -0.090 31.545 31.700 -0.108 0.000 0.780 191 I N -1.491 119.002 120.570 -0.128 0.000 2.439 191 I HA -0.109 4.096 4.170 0.057 0.000 0.251 191 I C 2.015 178.060 176.117 -0.119 0.000 1.139 191 I CA 1.480 62.705 61.300 -0.124 0.000 1.438 191 I CB -1.151 36.753 38.000 -0.160 0.000 1.085 191 I HN 0.047 nan 8.210 nan 0.000 0.427 192 L N -1.073 120.070 121.223 -0.133 0.000 2.500 192 L HA 0.146 4.520 4.340 0.057 0.000 0.219 192 L C 0.279 177.082 176.870 -0.111 0.000 1.057 192 L CA 0.536 55.299 54.840 -0.128 0.000 0.854 192 L CB 0.014 41.989 42.059 -0.139 0.000 1.078 192 L HN 0.042 nan 8.230 nan 0.000 0.480 193 T N 0.051 114.547 114.554 -0.096 0.000 2.916 193 T HA 0.344 4.728 4.350 0.057 0.000 0.298 193 T C -0.876 173.749 174.700 -0.125 0.000 1.031 193 T CA -0.449 61.596 62.100 -0.092 0.000 0.993 193 T CB 1.869 70.700 68.868 -0.061 0.000 1.045 193 T HN -0.008 nan 8.240 nan 0.000 0.454 194 N N 3.243 121.848 118.700 -0.158 0.000 2.746 194 N HA 0.303 5.077 4.740 0.057 0.000 0.250 194 N C -2.256 173.169 175.510 -0.141 0.000 1.146 194 N CA -1.527 51.379 53.050 -0.241 0.000 0.828 194 N CB 1.730 39.879 38.487 -0.562 0.000 1.158 194 N HN 0.264 nan 8.380 nan 0.000 0.519 195 P HA -0.151 nan 4.420 nan 0.000 0.218 195 P C 0.998 178.256 177.300 -0.069 0.000 1.148 195 P CA 0.937 63.982 63.100 -0.092 0.000 0.822 195 P CB 0.373 31.985 31.700 -0.147 0.000 0.784 196 L N -0.765 120.417 121.223 -0.069 0.000 2.191 196 L HA -0.169 4.205 4.340 0.057 0.000 0.212 196 L C 1.762 178.631 176.870 -0.001 0.000 1.103 196 L CA 1.316 56.136 54.840 -0.034 0.000 0.769 196 L CB -1.009 41.040 42.059 -0.017 0.000 0.908 196 L HN -0.033 nan 8.230 nan 0.000 0.438 197 D N 0.369 120.777 120.400 0.015 0.000 2.218 197 D HA -0.098 4.576 4.640 0.057 0.000 0.204 197 D C 1.851 178.163 176.300 0.020 0.000 0.976 197 D CA 1.150 55.178 54.000 0.048 0.000 0.853 197 D CB 0.028 40.878 40.800 0.083 0.000 0.939 197 D HN 0.338 nan 8.370 nan 0.000 0.481 198 L N -1.116 120.109 121.223 0.004 0.000 2.741 198 L HA 0.322 4.696 4.340 0.057 0.000 0.237 198 L C 1.361 178.234 176.870 0.005 0.000 1.178 198 L CA 0.103 54.947 54.840 0.006 0.000 0.973 198 L CB 0.259 42.324 42.059 0.010 0.000 1.255 198 L HN 0.073 nan 8.230 nan 0.000 0.498 199 G N -0.315 108.483 108.800 -0.003 0.000 2.176 199 G HA2 -0.246 3.748 3.960 0.057 0.000 0.232 199 G HA3 -0.246 3.748 3.960 0.057 0.000 0.232 199 G C 0.320 175.207 174.900 -0.022 0.000 0.986 199 G CA -0.082 45.013 45.100 -0.009 0.000 0.643 199 G HN 0.075 nan 8.290 nan 0.000 0.522 200 V N 1.521 121.415 119.914 -0.034 0.000 2.872 200 V HA 0.141 4.295 4.120 0.057 0.000 0.307 200 V C 1.443 177.492 176.094 -0.075 0.000 1.072 200 V CA 1.020 63.279 62.300 -0.068 0.000 1.148 200 V CB 1.099 32.852 31.823 -0.117 0.000 0.954 200 V HN 0.355 nan 8.190 nan 0.000 0.490 201 D N 2.626 122.970 120.400 -0.094 0.000 2.201 201 D HA 0.183 4.857 4.640 0.057 0.000 0.209 201 D C 0.306 176.546 176.300 -0.098 0.000 0.961 201 D CA 1.254 55.194 54.000 -0.101 0.000 0.861 201 D CB 0.649 41.368 40.800 -0.135 0.000 0.997 201 D HN 0.397 nan 8.370 nan 0.000 0.486 202 I N 1.040 121.545 120.570 -0.108 0.000 2.619 202 I HA 0.217 4.421 4.170 0.057 0.000 0.292 202 I C -0.821 175.231 176.117 -0.108 0.000 1.100 202 I CA -0.783 60.471 61.300 -0.078 0.000 1.043 202 I CB 3.219 41.190 38.000 -0.048 0.000 1.239 202 I HN -0.364 nan 8.210 nan 0.000 0.420 203 V N 5.998 125.863 119.914 -0.082 0.000 2.513 203 V HA 0.565 4.719 4.120 0.057 0.000 0.299 203 V C -0.239 175.805 176.094 -0.083 0.000 1.035 203 V CA -0.645 61.575 62.300 -0.134 0.000 0.889 203 V CB 2.235 33.990 31.823 -0.114 0.000 0.988 203 V HN 0.523 nan 8.190 nan 0.000 0.440 204 V N 1.887 121.700 119.914 -0.168 0.000 2.864 204 V HA 0.733 4.887 4.120 0.057 0.000 0.314 204 V C -0.801 175.142 176.094 -0.252 0.000 1.073 204 V CA -0.467 61.786 62.300 -0.078 0.000 0.956 204 V CB 2.151 33.983 31.823 0.016 0.000 1.023 204 V HN 0.888 nan 8.190 nan 0.000 0.435 205 H N 1.285 120.362 119.070 0.012 0.000 2.851 205 H HA 0.520 5.109 4.556 0.055 0.000 0.372 205 H C -0.723 174.621 175.328 0.025 0.000 1.158 205 H CA -0.426 55.633 56.048 0.018 0.000 1.159 205 H CB 2.303 32.086 29.762 0.034 0.000 1.757 205 H HN 0.864 nan 8.280 nan 0.000 0.546 206 S N 0.873 116.655 115.700 0.136 0.000 2.489 206 S HA 0.320 4.824 4.470 0.057 0.000 0.277 206 S C 1.086 175.762 174.600 0.127 0.000 1.230 206 S CA -0.104 58.154 58.200 0.096 0.000 1.053 206 S CB 0.683 63.893 63.200 0.017 0.000 0.955 206 S HN 0.738 nan 8.310 nan 0.000 0.488 207 A N 4.310 127.191 122.820 0.101 0.000 2.209 207 A HA 0.074 4.428 4.320 0.057 0.000 0.212 207 A C 1.929 179.558 177.584 0.075 0.000 1.158 207 A CA 1.323 53.410 52.037 0.084 0.000 0.742 207 A CB -0.848 18.194 19.000 0.070 0.000 0.790 207 A HN 0.835 nan 8.150 nan 0.000 0.472 208 T N 0.207 114.797 114.554 0.060 0.000 2.915 208 T HA -0.079 4.305 4.350 0.057 0.000 0.269 208 T C 1.852 176.542 174.700 -0.017 0.000 1.071 208 T CA 1.347 63.470 62.100 0.038 0.000 1.132 208 T CB -0.059 68.824 68.868 0.026 0.000 0.878 208 T HN 0.499 nan 8.240 nan 0.000 0.479 209 K N -0.093 120.270 120.400 -0.062 0.000 2.076 209 K HA 0.037 4.391 4.320 0.057 0.000 0.204 209 K C 1.266 177.595 176.600 -0.450 0.000 1.051 209 K CA 1.320 57.434 56.287 -0.289 0.000 0.949 209 K CB -0.018 32.283 32.500 -0.332 0.000 0.726 209 K HN 0.479 nan 8.250 nan 0.000 0.443 210 Y N -0.955 119.374 120.300 0.048 0.000 2.844 210 Y HA 0.218 4.802 4.550 0.057 0.000 0.256 210 Y C 2.010 177.900 175.900 -0.017 0.000 1.134 210 Y CA -0.456 57.654 58.100 0.017 0.000 1.209 210 Y CB 0.094 38.565 38.460 0.019 0.000 1.418 210 Y HN -0.214 nan 8.280 nan 0.000 0.459 211 I N 1.894 122.549 120.570 0.142 0.000 2.361 211 I HA -0.287 3.917 4.170 0.057 0.000 0.251 211 I C 1.857 177.960 176.117 -0.025 0.000 1.133 211 I CA 1.659 62.974 61.300 0.024 0.000 1.413 211 I CB -0.315 37.666 38.000 -0.032 0.000 1.073 211 I HN 0.410 nan 8.210 nan 0.000 0.424 212 N N 1.777 120.479 118.700 0.004 0.000 2.309 212 N HA -0.111 4.664 4.740 0.057 0.000 0.182 212 N C 1.597 176.899 175.510 -0.347 0.000 1.018 212 N CA 1.232 54.257 53.050 -0.041 0.000 0.876 212 N CB -0.913 37.687 38.487 0.188 0.000 0.972 212 N HN 0.333 nan 8.380 nan 0.000 0.434 213 G N 0.290 108.994 108.800 -0.160 0.000 2.225 213 G HA2 -0.322 3.672 3.960 0.057 0.000 0.267 213 G HA3 -0.322 3.672 3.960 0.057 0.000 0.267 213 G C 0.301 175.122 174.900 -0.132 0.000 1.024 213 G CA 1.334 46.328 45.100 -0.176 0.000 0.784 213 G HN 0.954 nan 8.290 nan 0.000 0.507 214 H N -5.067 114.020 119.070 0.030 0.000 2.098 214 H HA 0.261 4.851 4.556 0.057 0.000 0.119 214 H C 0.789 176.134 175.328 0.029 0.000 1.238 214 H CA 0.332 56.400 56.048 0.034 0.000 0.999 214 H CB 0.121 29.912 29.762 0.048 0.000 0.540 214 H HN 0.975 nan 8.280 nan 0.000 0.222 215 T N 0.173 114.920 114.554 0.321 0.000 2.573 215 T HA -0.096 4.288 4.350 0.057 0.000 0.140 215 T C -0.369 174.253 174.700 -0.130 0.000 1.981 215 T CA 0.326 62.467 62.100 0.069 0.000 1.055 215 T CB -1.186 67.716 68.868 0.057 0.000 2.532 215 T HN 0.800 nan 8.240 nan 0.000 0.271 216 D N -0.969 119.394 120.400 -0.060 0.000 3.059 216 D HA -0.163 4.511 4.640 0.057 0.000 0.213 216 D C -0.311 175.949 176.300 -0.066 0.000 1.144 216 D CA 1.599 55.559 54.000 -0.066 0.000 0.975 216 D CB -0.889 39.861 40.800 -0.083 0.000 1.125 216 D HN 0.666 nan 8.370 nan 0.000 0.412 217 V N 0.725 120.609 119.914 -0.049 0.000 2.444 217 V HA 0.524 4.678 4.120 0.057 0.000 0.294 217 V C 0.325 176.460 176.094 0.068 0.000 1.022 217 V CA -0.819 61.487 62.300 0.011 0.000 0.850 217 V CB 2.139 33.988 31.823 0.043 0.000 0.992 217 V HN -0.038 nan 8.190 nan 0.000 0.426 218 V N 4.096 124.048 119.914 0.065 0.000 2.459 218 V HA 0.975 5.129 4.120 0.057 0.000 0.295 218 V C 0.215 176.357 176.094 0.080 0.000 1.029 218 V CA -0.124 62.217 62.300 0.069 0.000 0.874 218 V CB 1.446 33.303 31.823 0.057 0.000 0.985 218 V HN 1.094 nan 8.190 nan 0.000 0.438 219 A N 3.389 126.258 122.820 0.082 0.000 2.597 219 A HA 0.929 5.284 4.320 0.057 0.000 0.292 219 A C -0.418 177.215 177.584 0.083 0.000 1.057 219 A CA -0.030 52.057 52.037 0.083 0.000 0.674 219 A CB 1.645 20.698 19.000 0.089 0.000 1.278 219 A HN 1.239 nan 8.150 nan 0.000 0.416 220 G N -0.715 108.136 108.800 0.084 0.000 2.630 220 G HA2 0.709 4.703 3.960 0.057 0.000 0.296 220 G HA3 0.709 4.703 3.960 0.057 0.000 0.296 220 G C -1.508 173.450 174.900 0.096 0.000 1.285 220 G CA -0.715 44.443 45.100 0.096 0.000 0.958 220 G HN 0.856 nan 8.290 nan 0.000 0.479 221 L N -0.109 121.189 121.223 0.124 0.000 2.422 221 L HA 0.609 4.983 4.340 0.057 0.000 0.264 221 L C -0.761 176.193 176.870 0.140 0.000 0.984 221 L CA -1.035 53.876 54.840 0.118 0.000 0.819 221 L CB 2.652 44.766 42.059 0.091 0.000 1.330 221 L HN 0.277 nan 8.230 nan 0.000 0.410 222 V N 0.929 120.908 119.914 0.109 0.000 2.487 222 V HA 0.496 4.651 4.120 0.057 0.000 0.298 222 V C -0.694 175.452 176.094 0.087 0.000 1.028 222 V CA -0.525 61.835 62.300 0.100 0.000 0.860 222 V CB 1.731 33.615 31.823 0.101 0.000 0.991 222 V HN 0.831 nan 8.190 nan 0.000 0.427 223 C N 3.557 122.903 119.300 0.077 0.000 2.441 223 C HA 0.917 5.411 4.460 0.057 0.000 0.318 223 C C 0.430 175.440 174.990 0.032 0.000 1.222 223 C CA -0.279 58.774 59.018 0.057 0.000 1.474 223 C CB 1.084 28.862 27.740 0.063 0.000 2.125 223 C HN 0.972 nan 8.230 nan 0.000 0.479 224 S N 0.929 116.647 115.700 0.031 0.000 2.694 224 S HA 0.518 5.022 4.470 0.057 0.000 0.273 224 S C -1.113 173.497 174.600 0.017 0.000 1.180 224 S CA -0.750 57.458 58.200 0.014 0.000 0.864 224 S CB 0.801 64.009 63.200 0.014 0.000 1.198 224 S HN 0.786 nan 8.310 nan 0.000 0.499 225 R N 0.677 121.180 120.500 0.005 0.000 2.698 225 R HA 0.288 4.662 4.340 0.057 0.000 0.266 225 R C 1.515 177.831 176.300 0.028 0.000 1.026 225 R CA 0.675 56.782 56.100 0.011 0.000 1.102 225 R CB 0.077 30.376 30.300 -0.003 0.000 0.978 225 R HN 0.686 nan 8.270 nan 0.000 0.436 226 A N 2.548 125.384 122.820 0.028 0.000 1.917 226 A HA -0.265 4.089 4.320 0.057 0.000 0.219 226 A C 1.509 179.122 177.584 0.047 0.000 1.182 226 A CA 2.107 54.164 52.037 0.035 0.000 0.633 226 A CB -0.534 18.482 19.000 0.026 0.000 0.819 226 A HN 0.922 nan 8.150 nan 0.000 0.448 227 D N 0.033 120.461 120.400 0.047 0.000 2.183 227 D HA -0.100 4.574 4.640 0.057 0.000 0.203 227 D C 1.678 178.045 176.300 0.110 0.000 0.969 227 D CA 1.089 55.127 54.000 0.064 0.000 0.842 227 D CB -0.661 40.170 40.800 0.051 0.000 0.957 227 D HN 0.522 nan 8.370 nan 0.000 0.484 228 I N 0.320 120.954 120.570 0.107 0.000 2.202 228 I HA -0.196 4.008 4.170 0.057 0.000 0.242 228 I C 2.214 178.469 176.117 0.231 0.000 1.091 228 I CA 0.592 62.010 61.300 0.198 0.000 1.368 228 I CB -0.119 37.907 38.000 0.043 0.000 1.058 228 I HN -0.051 nan 8.210 nan 0.000 0.410 229 I N 1.199 121.849 120.570 0.132 0.000 2.286 229 I HA -0.248 3.956 4.170 0.057 0.000 0.248 229 I C 2.882 179.053 176.117 0.090 0.000 1.115 229 I CA 1.530 62.895 61.300 0.110 0.000 1.392 229 I CB -1.594 36.450 38.000 0.074 0.000 1.065 229 I HN 0.173 nan 8.210 nan 0.000 0.418 230 A N 0.910 123.777 122.820 0.079 0.000 1.917 230 A HA -0.242 4.112 4.320 0.057 0.000 0.219 230 A C 2.386 179.999 177.584 0.047 0.000 1.182 230 A CA 1.758 53.829 52.037 0.056 0.000 0.633 230 A CB -0.488 18.542 19.000 0.050 0.000 0.819 230 A HN 0.383 nan 8.150 nan 0.000 0.448 231 K N -0.674 119.768 120.400 0.069 0.000 2.062 231 K HA 0.000 4.354 4.320 0.057 0.000 0.205 231 K C 1.891 178.461 176.600 -0.050 0.000 1.051 231 K CA 1.156 57.442 56.287 -0.001 0.000 0.941 231 K CB -0.334 32.166 32.500 0.001 0.000 0.719 231 K HN 0.301 nan 8.250 nan 0.000 0.440 232 V N 2.216 122.151 119.914 0.035 0.000 2.332 232 V HA -0.281 3.873 4.120 0.057 0.000 0.248 232 V C 2.107 178.215 176.094 0.023 0.000 1.055 232 V CA 1.783 64.106 62.300 0.038 0.000 1.038 232 V CB -0.366 31.537 31.823 0.133 0.000 0.651 232 V HN 0.308 nan 8.190 nan 0.000 0.450 233 K N 0.562 120.981 120.400 0.031 0.000 1.991 233 K HA -0.109 4.245 4.320 0.057 0.000 0.207 233 K C 2.429 179.031 176.600 0.004 0.000 1.045 233 K CA 1.692 57.993 56.287 0.023 0.000 0.937 233 K CB -0.407 32.109 32.500 0.028 0.000 0.720 233 K HN 0.608 nan 8.250 nan 0.000 0.438 234 S N 0.818 116.516 115.700 -0.004 0.000 2.402 234 S HA -0.135 4.369 4.470 0.057 0.000 0.229 234 S C 1.904 176.485 174.600 -0.033 0.000 1.021 234 S CA 0.911 59.102 58.200 -0.015 0.000 0.974 234 S CB -0.066 63.127 63.200 -0.012 0.000 0.800 234 S HN 0.283 nan 8.310 nan 0.000 0.484 235 Q N 0.531 120.300 119.800 -0.053 0.000 2.525 235 Q HA 0.279 4.653 4.340 0.057 0.000 0.203 235 Q C 2.554 178.514 176.000 -0.065 0.000 0.947 235 Q CA 0.530 56.287 55.803 -0.076 0.000 0.881 235 Q CB -0.693 27.970 28.738 -0.124 0.000 1.049 235 Q HN 0.579 nan 8.270 nan 0.000 0.600 236 G N 1.313 110.076 108.800 -0.061 0.000 2.446 236 G HA2 -0.228 3.766 3.960 0.057 0.000 0.217 236 G HA3 -0.228 3.766 3.960 0.057 0.000 0.217 236 G C 1.389 176.296 174.900 0.012 0.000 1.168 236 G CA 0.939 46.032 45.100 -0.010 0.000 0.771 236 G HN 0.156 nan 8.290 nan 0.000 0.551 237 I N -0.262 120.314 120.570 0.011 0.000 2.364 237 I HA 0.031 4.235 4.170 0.057 0.000 0.241 237 I C 2.711 178.827 176.117 -0.002 0.000 1.082 237 I CA 0.846 62.156 61.300 0.017 0.000 1.401 237 I CB -0.109 37.907 38.000 0.027 0.000 1.126 237 I HN 0.019 nan 8.210 nan 0.000 0.429 238 K N 0.436 120.830 120.400 -0.010 0.000 2.155 238 K HA -0.104 4.250 4.320 0.057 0.000 0.203 238 K C 1.218 177.800 176.600 -0.031 0.000 1.052 238 K CA 1.169 57.446 56.287 -0.016 0.000 0.948 238 K CB 0.049 32.541 32.500 -0.013 0.000 0.728 238 K HN 0.283 nan 8.250 nan 0.000 0.448 239 D N 0.137 120.510 120.400 -0.046 0.000 2.566 239 D HA 0.075 4.749 4.640 0.057 0.000 0.253 239 D C 1.956 178.201 176.300 -0.092 0.000 0.992 239 D CA 0.651 54.612 54.000 -0.065 0.000 0.940 239 D CB 0.040 40.797 40.800 -0.072 0.000 1.095 239 D HN 0.019 nan 8.370 nan 0.000 0.480 240 I N 0.917 121.426 120.570 -0.102 0.000 2.270 240 I HA -0.143 4.061 4.170 0.057 0.000 0.239 240 I C 2.404 178.425 176.117 -0.160 0.000 1.080 240 I CA 1.578 62.779 61.300 -0.167 0.000 1.383 240 I CB -0.211 37.696 38.000 -0.154 0.000 1.097 240 I HN 0.059 nan 8.210 nan 0.000 0.420 241 T N -2.394 112.118 114.554 -0.070 0.000 3.039 241 T HA 0.217 4.601 4.350 0.057 0.000 0.250 241 T C 1.713 176.402 174.700 -0.018 0.000 1.052 241 T CA 0.532 62.613 62.100 -0.030 0.000 1.125 241 T CB 0.121 69.020 68.868 0.052 0.000 0.908 241 T HN 0.477 nan 8.240 nan 0.000 0.473 242 G N 1.890 110.681 108.800 -0.015 0.000 2.203 242 G HA2 -0.134 3.860 3.960 0.057 0.000 0.263 242 G HA3 -0.134 3.860 3.960 0.057 0.000 0.263 242 G C 0.428 175.338 174.900 0.016 0.000 1.012 242 G CA 0.099 45.197 45.100 -0.003 0.000 0.749 242 G HN 1.310 nan 8.290 nan 0.000 0.512 243 A N 0.192 123.030 122.820 0.031 0.000 3.118 243 A HA 0.652 5.006 4.320 0.057 0.000 0.256 243 A C 0.788 178.400 177.584 0.046 0.000 1.667 243 A CA -0.208 51.856 52.037 0.046 0.000 1.338 243 A CB -0.247 18.791 19.000 0.064 0.000 1.127 243 A HN 0.598 nan 8.150 nan 0.000 0.634 244 I N 0.985 121.578 120.570 0.038 0.000 2.441 244 I HA 0.149 4.353 4.170 0.057 0.000 0.287 244 I C 0.582 176.727 176.117 0.046 0.000 1.049 244 I CA -0.184 61.138 61.300 0.037 0.000 1.381 244 I CB 1.127 39.144 38.000 0.028 0.000 1.409 244 I HN 0.464 nan 8.210 nan 0.000 0.523 245 I N 5.281 125.881 120.570 0.049 0.000 2.692 245 I HA -0.019 4.185 4.170 0.057 0.000 0.284 245 I C 0.904 177.055 176.117 0.057 0.000 1.159 245 I CA 0.428 61.763 61.300 0.058 0.000 1.423 245 I CB 0.936 38.972 38.000 0.061 0.000 1.380 245 I HN 0.636 nan 8.210 nan 0.000 0.580 246 S N 7.769 123.515 115.700 0.075 0.000 2.549 246 S HA 0.240 4.744 4.470 0.057 0.000 0.279 246 S C -1.514 173.120 174.600 0.057 0.000 1.321 246 S CA -1.039 57.214 58.200 0.088 0.000 1.054 246 S CB 1.141 64.428 63.200 0.144 0.000 0.899 246 S HN 0.486 nan 8.310 nan 0.000 0.497 247 P HA -0.117 nan 4.420 nan 0.000 0.216 247 P C 0.529 177.764 177.300 -0.108 0.000 1.150 247 P CA 1.606 64.630 63.100 -0.125 0.000 0.843 247 P CB -0.044 31.474 31.700 -0.304 0.000 0.787 248 H N -1.370 117.751 119.070 0.085 0.000 2.363 248 H HA -0.073 4.517 4.556 0.057 0.000 0.301 248 H C 1.611 177.050 175.328 0.185 0.000 1.074 248 H CA 1.527 57.633 56.048 0.096 0.000 1.354 248 H CB -0.698 29.081 29.762 0.028 0.000 1.397 248 H HN 0.115 nan 8.280 nan 0.000 0.516 249 D N 0.368 120.922 120.400 0.257 0.000 2.144 249 D HA -0.073 4.602 4.640 0.057 0.000 0.200 249 D C 2.224 178.653 176.300 0.215 0.000 0.978 249 D CA 1.112 55.246 54.000 0.224 0.000 0.833 249 D CB -0.370 40.526 40.800 0.159 0.000 0.961 249 D HN 0.422 nan 8.370 nan 0.000 0.470 250 A N -0.011 122.911 122.820 0.171 0.000 1.902 250 A HA -0.172 4.182 4.320 0.057 0.000 0.217 250 A C 2.117 179.796 177.584 0.159 0.000 1.181 250 A CA 1.360 53.475 52.037 0.130 0.000 0.623 250 A CB -1.249 17.806 19.000 0.091 0.000 0.818 250 A HN 0.443 nan 8.150 nan 0.000 0.443 251 W N 0.543 121.866 121.300 0.037 0.000 2.355 251 W HA -0.158 4.537 4.660 0.059 0.000 0.309 251 W C 1.780 178.335 176.519 0.061 0.000 1.206 251 W CA 1.958 59.327 57.345 0.039 0.000 1.284 251 W CB -0.251 29.235 29.460 0.044 0.000 1.145 251 W HN 0.258 nan 8.180 nan 0.000 0.502 252 L N 0.198 121.679 121.223 0.430 0.000 2.083 252 L HA -0.270 4.104 4.340 0.057 0.000 0.209 252 L C 2.336 179.208 176.870 0.004 0.000 1.083 252 L CA 0.801 55.848 54.840 0.345 0.000 0.752 252 L CB -0.897 41.586 42.059 0.707 0.000 0.899 252 L HN 0.023 nan 8.230 nan 0.000 0.433 253 I N -0.362 120.233 120.570 0.042 0.000 2.226 253 I HA -0.233 3.971 4.170 0.057 0.000 0.245 253 I C 2.518 178.550 176.117 -0.141 0.000 1.100 253 I CA 1.629 62.898 61.300 -0.051 0.000 1.374 253 I CB -1.634 36.373 38.000 0.013 0.000 1.057 253 I HN 0.265 nan 8.210 nan 0.000 0.413 254 T N 0.745 115.200 114.554 -0.164 0.000 2.746 254 T HA -0.203 4.181 4.350 0.057 0.000 0.267 254 T C 2.065 176.582 174.700 -0.306 0.000 1.039 254 T CA 1.340 63.308 62.100 -0.220 0.000 1.142 254 T CB -0.294 68.428 68.868 -0.243 0.000 0.866 254 T HN 0.301 nan 8.240 nan 0.000 0.444 255 R N 0.779 121.011 120.500 -0.446 0.000 2.091 255 R HA -0.095 4.279 4.340 0.057 0.000 0.238 255 R C 2.723 178.850 176.300 -0.289 0.000 1.136 255 R CA 1.723 57.555 56.100 -0.447 0.000 0.959 255 R CB -0.808 29.148 30.300 -0.574 0.000 0.856 255 R HN 0.453 nan 8.270 nan 0.000 0.437 256 G N -0.214 108.410 108.800 -0.293 0.000 2.450 256 G HA2 -0.313 3.681 3.960 0.057 0.000 0.220 256 G HA3 -0.313 3.681 3.960 0.057 0.000 0.220 256 G C 1.453 176.262 174.900 -0.153 0.000 1.130 256 G CA 1.356 46.313 45.100 -0.239 0.000 0.760 256 G HN 0.586 nan 8.290 nan 0.000 0.557 257 T N -0.617 113.850 114.554 -0.146 0.000 2.881 257 T HA -0.032 4.352 4.350 0.057 0.000 0.270 257 T C 2.304 176.947 174.700 -0.095 0.000 1.068 257 T CA 1.129 63.164 62.100 -0.109 0.000 1.131 257 T CB -0.184 68.621 68.868 -0.105 0.000 0.871 257 T HN 0.113 nan 8.240 nan 0.000 0.479 258 L N 2.475 123.633 121.223 -0.108 0.000 2.042 258 L HA -0.033 4.342 4.340 0.057 0.000 0.210 258 L C 2.432 179.263 176.870 -0.065 0.000 1.076 258 L CA 2.134 56.922 54.840 -0.086 0.000 0.749 258 L CB -0.527 41.474 42.059 -0.096 0.000 0.893 258 L HN 0.616 nan 8.230 nan 0.000 0.432 259 T N -4.128 110.388 114.554 -0.064 0.000 3.129 259 T HA 0.095 4.479 4.350 0.057 0.000 0.267 259 T C 1.435 176.111 174.700 -0.039 0.000 1.018 259 T CA 0.178 62.251 62.100 -0.044 0.000 0.903 259 T CB -0.101 68.745 68.868 -0.035 0.000 1.067 259 T HN 0.167 nan 8.240 nan 0.000 0.549 260 L N 2.251 123.444 121.223 -0.050 0.000 2.012 260 L HA 0.011 4.385 4.340 0.057 0.000 0.210 260 L C 1.990 178.828 176.870 -0.053 0.000 1.073 260 L CA 2.161 56.974 54.840 -0.045 0.000 0.748 260 L CB -0.876 41.147 42.059 -0.060 0.000 0.891 260 L HN 0.310 nan 8.230 nan 0.000 0.431 261 D N -0.967 119.400 120.400 -0.056 0.000 2.092 261 D HA -0.291 4.384 4.640 0.057 0.000 0.193 261 D C 2.332 178.604 176.300 -0.047 0.000 0.994 261 D CA 2.491 56.456 54.000 -0.058 0.000 0.828 261 D CB -0.140 40.632 40.800 -0.045 0.000 0.963 261 D HN 0.558 nan 8.370 nan 0.000 0.450 262 M N -0.839 118.743 119.600 -0.031 0.000 2.159 262 M HA -0.054 4.460 4.480 0.057 0.000 0.263 262 M C 2.189 178.485 176.300 -0.006 0.000 1.063 262 M CA 1.237 56.526 55.300 -0.018 0.000 1.110 262 M CB -0.303 32.289 32.600 -0.013 0.000 1.374 262 M HN -0.137 nan 8.290 nan 0.000 0.411 263 R N 0.814 121.315 120.500 0.000 0.000 2.081 263 R HA -0.038 4.337 4.340 0.057 0.000 0.235 263 R C 2.355 178.684 176.300 0.048 0.000 1.131 263 R CA 1.571 57.691 56.100 0.034 0.000 0.960 263 R CB -0.660 29.671 30.300 0.052 0.000 0.856 263 R HN 0.321 nan 8.270 nan 0.000 0.436 264 V N 1.468 121.369 119.914 -0.021 0.000 2.295 264 V HA -0.252 3.903 4.120 0.057 0.000 0.246 264 V C 2.065 178.124 176.094 -0.058 0.000 1.049 264 V CA 1.766 63.991 62.300 -0.126 0.000 1.024 264 V CB -0.344 31.271 31.823 -0.347 0.000 0.648 264 V HN 0.305 nan 8.190 nan 0.000 0.447 265 K N -0.091 120.283 120.400 -0.044 0.000 2.097 265 K HA -0.192 4.162 4.320 0.057 0.000 0.205 265 K C 2.326 178.939 176.600 0.021 0.000 1.050 265 K CA 1.399 57.677 56.287 -0.015 0.000 0.938 265 K CB -0.225 32.262 32.500 -0.021 0.000 0.718 265 K HN 0.232 nan 8.250 nan 0.000 0.442 266 R N 1.515 122.029 120.500 0.024 0.000 2.073 266 R HA -0.099 4.275 4.340 0.057 0.000 0.234 266 R C 1.989 178.322 176.300 0.055 0.000 1.134 266 R CA 1.859 57.980 56.100 0.035 0.000 0.952 266 R CB -0.680 29.638 30.300 0.031 0.000 0.850 266 R HN 0.166 nan 8.270 nan 0.000 0.433 267 A N 0.265 123.134 122.820 0.081 0.000 1.898 267 A HA 0.029 4.383 4.320 0.057 0.000 0.216 267 A C 2.400 180.057 177.584 0.121 0.000 1.181 267 A CA 1.653 53.758 52.037 0.112 0.000 0.620 267 A CB -1.026 18.090 19.000 0.194 0.000 0.819 267 A HN 0.529 nan 8.150 nan 0.000 0.442 268 A N -0.445 122.452 122.820 0.128 0.000 1.898 268 A HA -0.162 4.192 4.320 0.057 0.000 0.216 268 A C 2.040 179.722 177.584 0.162 0.000 1.181 268 A CA 1.726 53.867 52.037 0.173 0.000 0.620 268 A CB -0.504 18.576 19.000 0.133 0.000 0.819 268 A HN 0.652 nan 8.150 nan 0.000 0.442 269 E N -0.152 120.111 120.200 0.105 0.000 2.072 269 E HA -0.221 4.163 4.350 0.057 0.000 0.191 269 E C 1.737 178.369 176.600 0.053 0.000 0.985 269 E CA 1.218 57.669 56.400 0.086 0.000 0.801 269 E CB -0.134 29.602 29.700 0.059 0.000 0.750 269 E HN 0.538 nan 8.360 nan 0.000 0.452 270 N N 0.651 119.373 118.700 0.038 0.000 2.069 270 N HA -0.174 4.601 4.740 0.057 0.000 0.191 270 N C 1.639 177.130 175.510 -0.032 0.000 1.031 270 N CA 1.530 54.584 53.050 0.006 0.000 0.852 270 N CB -0.558 37.936 38.487 0.012 0.000 1.018 270 N HN 0.250 nan 8.380 nan 0.000 0.423 271 A N 0.554 123.352 122.820 -0.037 0.000 1.933 271 A HA -0.198 4.156 4.320 0.057 0.000 0.218 271 A C 2.220 179.562 177.584 -0.403 0.000 1.175 271 A CA 1.694 53.614 52.037 -0.195 0.000 0.628 271 A CB -0.678 18.246 19.000 -0.126 0.000 0.814 271 A HN 0.304 nan 8.150 nan 0.000 0.444 272 Q N 0.271 119.972 119.800 -0.165 0.000 2.061 272 Q HA -0.175 4.199 4.340 0.057 0.000 0.204 272 Q C 1.938 177.884 176.000 -0.090 0.000 0.984 272 Q CA 2.340 58.098 55.803 -0.075 0.000 0.846 272 Q CB -0.268 28.566 28.738 0.160 0.000 0.902 272 Q HN 0.675 nan 8.270 nan 0.000 0.421 273 K N -0.887 119.487 120.400 -0.045 0.000 2.097 273 K HA -0.069 4.285 4.320 0.057 0.000 0.205 273 K C 2.038 178.634 176.600 -0.007 0.000 1.050 273 K CA 1.328 57.606 56.287 -0.015 0.000 0.938 273 K CB -0.069 32.427 32.500 -0.007 0.000 0.718 273 K HN 0.088 nan 8.250 nan 0.000 0.442 274 V N 1.481 121.363 119.914 -0.053 0.000 2.358 274 V HA -0.237 3.918 4.120 0.057 0.000 0.246 274 V C 2.374 178.460 176.094 -0.013 0.000 1.047 274 V CA 2.007 64.304 62.300 -0.006 0.000 1.035 274 V CB -0.619 31.172 31.823 -0.053 0.000 0.658 274 V HN 0.337 nan 8.190 nan 0.000 0.452 275 A N -0.350 122.362 122.820 -0.181 0.000 1.902 275 A HA -0.248 4.106 4.320 0.057 0.000 0.217 275 A C 2.161 179.711 177.584 -0.056 0.000 1.181 275 A CA 1.914 53.842 52.037 -0.180 0.000 0.623 275 A CB -0.463 18.299 19.000 -0.395 0.000 0.818 275 A HN 0.611 nan 8.150 nan 0.000 0.443 276 E N -1.334 118.845 120.200 -0.034 0.000 2.110 276 E HA -0.160 4.224 4.350 0.057 0.000 0.193 276 E C 1.704 178.345 176.600 0.068 0.000 0.988 276 E CA 1.354 57.760 56.400 0.009 0.000 0.804 276 E CB -0.270 29.433 29.700 0.006 0.000 0.745 276 E HN 0.744 nan 8.360 nan 0.000 0.458 277 F N 1.287 121.212 119.950 -0.042 0.000 2.084 277 F HA -0.152 4.405 4.527 0.050 0.000 0.296 277 F C 1.796 177.576 175.800 -0.032 0.000 1.111 277 F CA 1.286 59.268 58.000 -0.030 0.000 1.224 277 F CB -0.322 38.647 39.000 -0.050 0.000 0.991 277 F HN -0.096 nan 8.300 nan 0.000 0.471 278 L N -0.199 120.762 121.223 -0.438 0.000 2.079 278 L HA -0.270 4.105 4.340 0.057 0.000 0.210 278 L C 2.526 179.189 176.870 -0.346 0.000 1.081 278 L CA 1.864 56.354 54.840 -0.583 0.000 0.752 278 L CB -1.107 40.672 42.059 -0.466 0.000 0.896 278 L HN 0.280 nan 8.230 nan 0.000 0.433 279 H N 0.064 118.983 119.070 -0.252 0.000 2.489 279 H HA -0.129 4.466 4.556 0.063 0.000 0.293 279 H C 1.659 176.891 175.328 -0.160 0.000 1.066 279 H CA 1.252 57.202 56.048 -0.164 0.000 1.305 279 H CB 0.339 30.036 29.762 -0.108 0.000 1.386 279 H HN 0.232 nan 8.280 nan 0.000 0.551 280 E N -0.904 119.204 120.200 -0.154 0.000 2.498 280 E HA 0.017 4.401 4.350 0.057 0.000 0.203 280 E C -0.262 176.205 176.600 -0.223 0.000 1.013 280 E CA -0.043 56.261 56.400 -0.160 0.000 0.927 280 E CB -0.116 29.540 29.700 -0.074 0.000 1.012 280 E HN 0.554 nan 8.360 nan 0.000 0.482 281 H N 1.314 120.148 119.070 -0.394 0.000 2.610 281 H HA 0.131 4.720 4.556 0.055 0.000 0.336 281 H C 1.213 176.407 175.328 -0.223 0.000 1.087 281 H CA 0.224 56.056 56.048 -0.361 0.000 1.405 281 H CB 0.865 30.298 29.762 -0.548 0.000 1.460 281 H HN -0.221 nan 8.280 nan 0.000 0.538 282 K N 3.290 123.523 120.400 -0.280 0.000 2.283 282 K HA -0.065 4.289 4.320 0.057 0.000 0.202 282 K C 1.557 178.181 176.600 0.039 0.000 1.048 282 K CA 0.949 57.169 56.287 -0.112 0.000 0.948 282 K CB 0.257 32.668 32.500 -0.150 0.000 0.742 282 K HN 0.625 nan 8.250 nan 0.000 0.458 283 A N 1.088 124.066 122.820 0.263 0.000 2.169 283 A HA 0.052 4.406 4.320 0.057 0.000 0.212 283 A C 0.822 178.470 177.584 0.107 0.000 1.153 283 A CA 0.158 52.306 52.037 0.186 0.000 0.756 283 A CB 0.297 19.420 19.000 0.206 0.000 0.813 283 A HN -0.008 nan 8.150 nan 0.000 0.471 284 V N 1.677 121.629 119.914 0.064 0.000 2.385 284 V HA 0.125 4.279 4.120 0.057 0.000 0.269 284 V C 0.794 176.889 176.094 0.001 0.000 1.043 284 V CA -0.463 61.855 62.300 0.031 0.000 0.906 284 V CB 1.229 32.986 31.823 -0.109 0.000 0.995 284 V HN 0.346 nan 8.190 nan 0.000 0.467 285 K N 3.194 123.618 120.400 0.041 0.000 2.186 285 K HA 0.098 4.452 4.320 0.057 0.000 0.202 285 K C 0.609 177.183 176.600 -0.043 0.000 1.052 285 K CA 0.653 56.941 56.287 0.001 0.000 0.965 285 K CB 0.361 32.880 32.500 0.032 0.000 0.746 285 K HN 0.589 nan 8.250 nan 0.000 0.457 286 K N 0.159 120.539 120.400 -0.033 0.000 2.557 286 K HA 0.244 4.598 4.320 0.057 0.000 0.261 286 K C -1.710 174.807 176.600 -0.138 0.000 0.932 286 K CA -0.434 55.765 56.287 -0.147 0.000 0.829 286 K CB 2.045 34.414 32.500 -0.219 0.000 1.358 286 K HN -0.260 nan 8.250 nan 0.000 0.430 287 V N 3.513 123.321 119.914 -0.176 0.000 2.628 287 V HA 0.479 4.633 4.120 0.057 0.000 0.306 287 V C -1.331 174.680 176.094 -0.139 0.000 1.045 287 V CA -0.714 61.569 62.300 -0.029 0.000 0.905 287 V CB 1.354 33.232 31.823 0.093 0.000 0.997 287 V HN 0.651 nan 8.190 nan 0.000 0.436 288 Y N 4.340 124.804 120.300 0.273 0.000 2.478 288 Y HA 0.657 5.241 4.550 0.056 0.000 0.329 288 Y C -0.687 175.318 175.900 0.174 0.000 0.967 288 Y CA -0.618 57.658 58.100 0.294 0.000 1.255 288 Y CB 1.044 39.678 38.460 0.290 0.000 1.103 288 Y HN 0.643 nan 8.280 nan 0.000 0.497 289 Y N 5.105 125.334 120.300 -0.119 0.000 2.399 289 Y HA 0.399 4.974 4.550 0.042 0.000 0.327 289 Y C -2.530 173.071 175.900 -0.498 0.000 1.111 289 Y CA -3.070 54.896 58.100 -0.223 0.000 1.047 289 Y CB 2.523 40.946 38.460 -0.062 0.000 1.259 289 Y HN 0.218 nan 8.280 nan 0.000 0.434 290 P HA -0.046 nan 4.420 nan 0.000 0.221 290 P C 1.215 178.159 177.300 -0.594 0.000 1.145 290 P CA 2.057 64.799 63.100 -0.598 0.000 0.795 290 P CB 0.329 31.887 31.700 -0.237 0.000 0.775 291 G N -1.320 106.830 108.800 -1.083 0.000 2.813 291 G HA2 0.021 4.015 3.960 0.057 0.000 0.209 291 G HA3 0.021 4.015 3.960 0.057 0.000 0.209 291 G C 0.333 174.946 174.900 -0.477 0.000 1.150 291 G CA -0.087 44.281 45.100 -1.219 0.000 0.785 291 G HN 0.214 nan 8.290 nan 0.000 0.535 292 L N 0.776 121.841 121.223 -0.263 0.000 2.331 292 L HA 0.238 4.612 4.340 0.057 0.000 0.278 292 L C -1.366 175.145 176.870 -0.598 0.000 1.106 292 L CA -1.857 52.795 54.840 -0.314 0.000 0.824 292 L CB 1.919 43.880 42.059 -0.163 0.000 1.142 292 L HN -0.096 nan 8.230 nan 0.000 0.443 293 P HA -0.152 nan 4.420 nan 0.000 0.223 293 P C 0.458 177.532 177.300 -0.377 0.000 1.144 293 P CA 0.924 63.514 63.100 -0.850 0.000 0.783 293 P CB 0.045 31.480 31.700 -0.442 0.000 0.771 294 D N -3.177 117.088 120.400 -0.226 0.000 2.349 294 D HA -0.051 4.623 4.640 0.057 0.000 0.214 294 D C 0.287 176.589 176.300 0.003 0.000 1.063 294 D CA -0.216 53.742 54.000 -0.071 0.000 0.847 294 D CB -1.284 39.508 40.800 -0.013 0.000 0.933 294 D HN 0.184 nan 8.370 nan 0.000 0.513 295 H N 1.581 120.604 119.070 -0.078 0.000 2.803 295 H HA 0.285 4.877 4.556 0.060 0.000 0.330 295 H C -2.222 173.137 175.328 0.053 0.000 1.057 295 H CA -1.355 54.698 56.048 0.008 0.000 1.458 295 H CB 0.663 30.437 29.762 0.020 0.000 1.470 295 H HN -0.145 nan 8.280 nan 0.000 0.560 296 P HA 0.075 nan 4.420 nan 0.000 0.265 296 P C 0.594 177.862 177.300 -0.053 0.000 1.193 296 P CA 1.288 64.299 63.100 -0.148 0.000 0.765 296 P CB 0.725 32.314 31.700 -0.184 0.000 0.823 297 G N 2.068 110.899 108.800 0.051 0.000 2.162 297 G HA2 -0.360 3.634 3.960 0.057 0.000 0.260 297 G HA3 -0.360 3.634 3.960 0.057 0.000 0.260 297 G C 1.056 176.064 174.900 0.181 0.000 0.976 297 G CA 0.768 45.930 45.100 0.102 0.000 0.655 297 G HN 0.695 nan 8.290 nan 0.000 0.533 298 H N 0.580 119.718 119.070 0.113 0.000 2.357 298 H HA -0.083 4.501 4.556 0.047 0.000 0.296 298 H C 2.385 177.785 175.328 0.119 0.000 1.108 298 H CA 2.463 58.565 56.048 0.090 0.000 1.273 298 H CB 0.212 29.982 29.762 0.013 0.000 1.367 298 H HN 0.417 nan 8.280 nan 0.000 0.498 299 E N 0.219 120.432 120.200 0.021 0.000 2.106 299 E HA -0.103 4.281 4.350 0.057 0.000 0.192 299 E C 2.620 179.214 176.600 -0.011 0.000 0.984 299 E CA 1.086 57.468 56.400 -0.030 0.000 0.806 299 E CB -0.182 29.538 29.700 0.035 0.000 0.750 299 E HN 0.626 nan 8.360 nan 0.000 0.458 300 I N 1.009 121.595 120.570 0.026 0.000 2.179 300 I HA -0.262 3.943 4.170 0.057 0.000 0.242 300 I C 2.489 178.627 176.117 0.034 0.000 1.088 300 I CA 1.154 62.471 61.300 0.029 0.000 1.357 300 I CB -0.443 37.581 38.000 0.039 0.000 1.051 300 I HN -0.009 nan 8.210 nan 0.000 0.409 301 A N 0.707 123.572 122.820 0.076 0.000 1.908 301 A HA -0.274 4.080 4.320 0.057 0.000 0.218 301 A C 2.403 180.008 177.584 0.035 0.000 1.181 301 A CA 1.939 54.043 52.037 0.110 0.000 0.627 301 A CB -0.588 18.574 19.000 0.269 0.000 0.818 301 A HN 0.348 nan 8.150 nan 0.000 0.445 302 K N 0.256 120.692 120.400 0.060 0.000 2.147 302 K HA -0.206 4.148 4.320 0.057 0.000 0.205 302 K C 2.058 178.609 176.600 -0.082 0.000 1.049 302 K CA 1.809 58.080 56.287 -0.027 0.000 0.936 302 K CB -0.140 32.341 32.500 -0.033 0.000 0.722 302 K HN 0.693 nan 8.250 nan 0.000 0.446 303 K N 0.067 120.439 120.400 -0.048 0.000 2.243 303 K HA -0.132 4.222 4.320 0.057 0.000 0.201 303 K C 1.639 178.209 176.600 -0.050 0.000 1.051 303 K CA 1.143 57.405 56.287 -0.041 0.000 0.970 303 K CB 0.074 32.563 32.500 -0.019 0.000 0.755 303 K HN 0.231 nan 8.250 nan 0.000 0.465 304 Q N 0.416 120.184 119.800 -0.054 0.000 2.217 304 Q HA 0.272 4.646 4.340 0.057 0.000 0.217 304 Q C -0.133 175.817 176.000 -0.083 0.000 0.844 304 Q CA -0.302 55.472 55.803 -0.048 0.000 0.957 304 Q CB 0.339 29.070 28.738 -0.012 0.000 1.127 304 Q HN 0.195 nan 8.270 nan 0.000 0.503 305 M N 0.820 120.329 119.600 -0.152 0.000 2.326 305 M HA 0.404 4.918 4.480 0.057 0.000 0.306 305 M C -0.023 176.084 176.300 -0.321 0.000 1.054 305 M CA -0.617 54.549 55.300 -0.223 0.000 0.922 305 M CB 2.396 34.841 32.600 -0.259 0.000 1.632 305 M HN -0.109 nan 8.290 nan 0.000 0.436 306 K N 1.749 122.002 120.400 -0.244 0.000 2.148 306 K HA 0.125 4.479 4.320 0.057 0.000 0.204 306 K C 0.295 176.707 176.600 -0.313 0.000 1.050 306 K CA 1.238 57.391 56.287 -0.223 0.000 0.942 306 K CB 0.263 32.682 32.500 -0.136 0.000 0.724 306 K HN 0.628 nan 8.250 nan 0.000 0.446 307 M N -1.773 117.611 119.600 -0.359 0.000 2.779 307 M HA 0.239 4.753 4.480 0.057 0.000 0.277 307 M C -0.576 175.461 176.300 -0.438 0.000 1.284 307 M CA -0.636 54.427 55.300 -0.394 0.000 0.801 307 M CB 1.435 33.975 32.600 -0.101 0.000 1.712 307 M HN -0.191 nan 8.290 nan 0.000 0.453 308 F N 0.623 120.586 119.950 0.023 0.000 2.660 308 F HA 0.444 4.986 4.527 0.024 0.000 0.302 308 F C 1.241 177.016 175.800 -0.042 0.000 1.103 308 F CA 0.409 58.354 58.000 -0.092 0.000 1.340 308 F CB 0.046 38.880 39.000 -0.277 0.000 1.048 308 F HN 0.805 nan 8.300 nan 0.000 0.551 309 G N 0.786 109.712 108.800 0.211 0.000 2.796 309 G HA2 -0.191 3.803 3.960 0.057 0.000 0.571 309 G HA3 -0.191 3.803 3.960 0.057 0.000 0.571 309 G C 0.521 175.658 174.900 0.394 0.000 1.370 309 G CA -0.202 45.054 45.100 0.261 0.000 0.856 309 G HN 0.439 nan 8.290 nan 0.000 0.538 310 S N -1.130 114.782 115.700 0.354 0.000 2.559 310 S HA 0.446 4.950 4.470 0.057 0.000 0.226 310 S C 0.880 175.561 174.600 0.135 0.000 1.000 310 S CA 0.158 58.511 58.200 0.254 0.000 0.948 310 S CB 0.249 63.601 63.200 0.253 0.000 0.870 310 S HN 0.634 nan 8.310 nan 0.000 0.497 311 M N 2.314 121.987 119.600 0.121 0.000 2.144 311 M HA 0.535 5.049 4.480 0.057 0.000 0.356 311 M C -0.659 175.761 176.300 0.201 0.000 1.217 311 M CA -0.273 55.023 55.300 -0.008 0.000 1.087 311 M CB 0.667 33.079 32.600 -0.315 0.000 1.609 311 M HN 0.240 nan 8.290 nan 0.000 0.467 312 I N 1.742 122.406 120.570 0.156 0.000 2.730 312 I HA 0.754 4.958 4.170 0.057 0.000 0.298 312 I C -0.417 175.850 176.117 0.250 0.000 1.089 312 I CA -0.796 60.655 61.300 0.252 0.000 1.041 312 I CB 2.363 40.463 38.000 0.166 0.000 1.235 312 I HN 0.739 nan 8.210 nan 0.000 0.423 313 A N 4.825 127.851 122.820 0.343 0.000 2.413 313 A HA 0.977 5.331 4.320 0.057 0.000 0.307 313 A C -1.260 176.681 177.584 0.595 0.000 1.087 313 A CA -0.407 51.823 52.037 0.322 0.000 0.750 313 A CB 1.494 20.577 19.000 0.138 0.000 1.296 313 A HN 0.641 nan 8.150 nan 0.000 0.423 314 F N -0.764 119.359 119.950 0.290 0.000 2.654 314 F HA 0.676 5.239 4.527 0.060 0.000 0.308 314 F C -1.434 174.501 175.800 0.225 0.000 1.108 314 F CA -1.235 56.922 58.000 0.262 0.000 0.957 314 F CB 1.142 40.206 39.000 0.108 0.000 1.309 314 F HN 0.337 nan 8.300 nan 0.000 0.446 315 D N 2.545 123.153 120.400 0.347 0.000 2.198 315 D HA 0.507 5.181 4.640 0.057 0.000 0.245 315 D C 0.068 176.494 176.300 0.210 0.000 1.079 315 D CA -0.080 54.043 54.000 0.204 0.000 0.854 315 D CB 2.188 43.108 40.800 0.199 0.000 1.148 315 D HN 0.672 nan 8.370 nan 0.000 0.456 319 G N 0.832 109.648 108.800 0.026 0.000 2.612 319 G HA2 -0.128 3.866 3.960 0.057 0.000 0.686 319 G HA3 -0.128 3.866 3.960 0.057 0.000 0.686 319 G C 0.563 175.458 174.900 -0.008 0.000 1.274 319 G CA -0.385 44.725 45.100 0.016 0.000 0.849 319 G HN 0.464 nan 8.290 nan 0.000 0.595 320 L N 0.946 122.162 121.223 -0.012 0.000 2.021 320 L HA -0.105 4.269 4.340 0.057 0.000 0.215 320 L C 3.105 179.898 176.870 -0.130 0.000 1.074 320 L CA 3.268 58.066 54.840 -0.069 0.000 0.760 320 L CB -0.554 41.493 42.059 -0.019 0.000 0.889 320 L HN 0.920 nan 8.230 nan 0.000 0.433 321 E N -0.340 119.818 120.200 -0.070 0.000 2.072 321 E HA -0.249 4.135 4.350 0.057 0.000 0.191 321 E C 1.986 178.547 176.600 -0.065 0.000 0.985 321 E CA 1.458 57.820 56.400 -0.063 0.000 0.801 321 E CB -0.504 29.178 29.700 -0.031 0.000 0.750 321 E HN 0.532 nan 8.360 nan 0.000 0.452 322 K N 0.873 121.245 120.400 -0.046 0.000 2.057 322 K HA 0.012 4.366 4.320 0.057 0.000 0.206 322 K C 2.391 178.960 176.600 -0.051 0.000 1.050 322 K CA 1.218 57.490 56.287 -0.026 0.000 0.935 322 K CB -0.244 32.259 32.500 0.006 0.000 0.715 322 K HN 0.212 nan 8.250 nan 0.000 0.439 323 A N 2.388 125.141 122.820 -0.110 0.000 1.883 323 A HA -0.207 4.147 4.320 0.057 0.000 0.217 323 A C 1.969 179.424 177.584 -0.216 0.000 1.186 323 A CA 1.580 53.505 52.037 -0.187 0.000 0.624 323 A CB -0.267 18.516 19.000 -0.361 0.000 0.822 323 A HN 0.136 nan 8.150 nan 0.000 0.444 324 K N -0.329 119.920 120.400 -0.252 0.000 2.057 324 K HA -0.130 4.224 4.320 0.057 0.000 0.206 324 K C 2.073 178.619 176.600 -0.090 0.000 1.050 324 K CA 1.509 57.691 56.287 -0.176 0.000 0.935 324 K CB -0.271 32.136 32.500 -0.156 0.000 0.715 324 K HN 0.541 nan 8.250 nan 0.000 0.439 325 K N 1.245 121.605 120.400 -0.067 0.000 2.097 325 K HA -0.089 4.265 4.320 0.057 0.000 0.205 325 K C 2.080 178.668 176.600 -0.021 0.000 1.050 325 K CA 0.715 56.982 56.287 -0.033 0.000 0.938 325 K CB 0.102 32.592 32.500 -0.017 0.000 0.718 325 K HN -0.134 nan 8.250 nan 0.000 0.442 326 V N 1.671 121.576 119.914 -0.013 0.000 2.261 326 V HA -0.274 3.880 4.120 0.057 0.000 0.246 326 V C 2.295 178.388 176.094 -0.002 0.000 1.047 326 V CA 1.613 63.922 62.300 0.016 0.000 1.015 326 V CB -0.372 31.489 31.823 0.063 0.000 0.642 326 V HN 0.355 nan 8.190 nan 0.000 0.446 327 L N -0.153 121.056 121.223 -0.023 0.000 2.042 327 L HA -0.203 4.171 4.340 0.057 0.000 0.210 327 L C 2.282 179.118 176.870 -0.057 0.000 1.076 327 L CA 1.743 56.565 54.840 -0.029 0.000 0.749 327 L CB -0.885 41.155 42.059 -0.031 0.000 0.893 327 L HN 0.373 nan 8.230 nan 0.000 0.432 328 D N -0.129 120.237 120.400 -0.058 0.000 2.310 328 D HA -0.113 4.561 4.640 0.057 0.000 0.212 328 D C 1.320 177.555 176.300 -0.109 0.000 0.965 328 D CA 0.852 54.811 54.000 -0.069 0.000 0.879 328 D CB -0.070 40.704 40.800 -0.044 0.000 0.921 328 D HN 0.340 nan 8.370 nan 0.000 0.510 329 N N -0.401 118.237 118.700 -0.104 0.000 2.235 329 N HA 0.052 4.826 4.740 0.057 0.000 0.231 329 N C -0.589 174.808 175.510 -0.187 0.000 1.177 329 N CA -0.127 52.849 53.050 -0.122 0.000 0.874 329 N CB 0.810 39.294 38.487 -0.006 0.000 1.097 329 N HN 0.041 nan 8.380 nan 0.000 0.518 330 C N -0.058 119.110 119.300 -0.221 0.000 2.463 330 C HA 0.300 4.794 4.460 0.057 0.000 0.380 330 C C 1.521 176.297 174.990 -0.356 0.000 1.264 330 C CA -0.130 58.788 59.018 -0.167 0.000 2.161 330 C CB 0.144 27.848 27.740 -0.061 0.000 2.515 330 C HN 0.503 nan 8.230 nan 0.000 0.565 331 H N 0.069 119.146 119.070 0.011 0.000 2.258 331 H HA 0.072 4.662 4.556 0.056 0.000 0.250 331 H C 1.827 177.158 175.328 0.005 0.000 0.908 331 H CA 0.344 56.396 56.048 0.007 0.000 1.096 331 H CB -0.116 29.648 29.762 0.004 0.000 1.422 331 H HN 0.365 nan 8.280 nan 0.000 0.469 332 V N 1.058 121.047 119.914 0.125 0.000 2.358 332 V HA -0.075 4.079 4.120 0.057 0.000 0.246 332 V C 0.606 176.724 176.094 0.039 0.000 1.047 332 V CA 0.828 63.166 62.300 0.063 0.000 1.035 332 V CB -0.199 31.647 31.823 0.038 0.000 0.658 332 V HN 0.049 nan 8.190 nan 0.000 0.452 333 V N 1.119 121.052 119.914 0.032 0.000 2.488 333 V HA 0.245 4.399 4.120 0.057 0.000 0.277 333 V C 0.302 176.404 176.094 0.013 0.000 1.046 333 V CA 0.130 62.444 62.300 0.023 0.000 0.986 333 V CB 0.958 32.799 31.823 0.030 0.000 0.989 333 V HN 0.344 nan 8.190 nan 0.000 0.475 334 S N 5.189 120.897 115.700 0.013 0.000 2.565 334 S HA 0.642 5.146 4.470 0.057 0.000 0.290 334 S C -0.215 174.389 174.600 0.006 0.000 1.150 334 S CA -0.629 57.575 58.200 0.007 0.000 1.058 334 S CB 1.193 64.400 63.200 0.012 0.000 1.032 334 S HN 0.518 nan 8.310 nan 0.000 0.510 335 L N 2.370 123.593 121.223 0.000 0.000 2.416 335 L HA 0.576 4.950 4.340 0.057 0.000 0.272 335 L C 0.304 177.181 176.870 0.012 0.000 1.161 335 L CA -0.214 54.630 54.840 0.006 0.000 0.845 335 L CB 0.170 42.229 42.059 0.001 0.000 1.119 335 L HN 0.714 nan 8.230 nan 0.000 0.464 336 A N 2.524 125.355 122.820 0.017 0.000 2.547 336 A HA 0.530 4.884 4.320 0.057 0.000 0.297 336 A C 0.226 177.828 177.584 0.030 0.000 1.056 336 A CA -0.558 51.491 52.037 0.020 0.000 0.688 336 A CB 1.512 20.521 19.000 0.015 0.000 1.282 336 A HN 0.390 nan 8.150 nan 0.000 0.400 337 V N 0.620 120.554 119.914 0.034 0.000 2.488 337 V HA 0.025 4.179 4.120 0.057 0.000 0.246 337 V C 1.238 177.372 176.094 0.066 0.000 1.046 337 V CA 2.096 64.424 62.300 0.047 0.000 1.053 337 V CB 0.064 31.911 31.823 0.039 0.000 0.679 337 V HN 0.727 nan 8.190 nan 0.000 0.458 338 S N 0.062 115.794 115.700 0.054 0.000 2.456 338 S HA 0.636 5.140 4.470 0.057 0.000 0.316 338 S C -0.473 174.140 174.600 0.023 0.000 1.089 338 S CA -0.506 57.728 58.200 0.056 0.000 1.101 338 S CB 0.752 63.984 63.200 0.053 0.000 0.995 338 S HN 0.227 nan 8.310 nan 0.000 0.468 339 L N 3.087 124.316 121.223 0.010 0.000 2.416 339 L HA 0.834 5.208 4.340 0.057 0.000 0.262 339 L C 0.846 177.668 176.870 -0.080 0.000 1.093 339 L CA -0.422 54.396 54.840 -0.037 0.000 0.801 339 L CB 0.827 42.850 42.059 -0.060 0.000 1.191 339 L HN 0.869 nan 8.230 nan 0.000 0.459 340 G N -0.232 108.493 108.800 -0.124 0.000 2.587 340 G HA2 0.420 4.414 3.960 0.057 0.000 0.686 340 G HA3 0.420 4.414 3.960 0.057 0.000 0.686 340 G C -0.393 174.426 174.900 -0.135 0.000 1.236 340 G CA -0.315 44.668 45.100 -0.196 0.000 0.820 340 G HN 1.319 nan 8.290 nan 0.000 0.645 341 G N 0.256 108.951 108.800 -0.176 0.000 2.498 341 G HA2 0.433 4.427 3.960 0.057 0.000 0.651 341 G HA3 0.433 4.427 3.960 0.057 0.000 0.651 341 G C -1.225 173.660 174.900 -0.025 0.000 1.284 341 G CA 0.579 45.640 45.100 -0.065 0.000 0.950 341 G HN 1.323 nan 8.290 nan 0.000 0.511 342 P HA 0.083 nan 4.420 nan 0.000 0.236 342 P C 0.497 177.812 177.300 0.026 0.000 1.177 342 P CA 0.964 64.086 63.100 0.037 0.000 0.773 342 P CB 0.287 32.016 31.700 0.048 0.000 0.878 343 E N 0.542 120.753 120.200 0.018 0.000 2.249 343 E HA 0.254 4.638 4.350 0.057 0.000 0.280 343 E C -0.492 176.111 176.600 0.005 0.000 1.016 343 E CA -0.548 55.861 56.400 0.015 0.000 0.830 343 E CB 0.641 30.351 29.700 0.017 0.000 1.081 343 E HN -0.094 nan 8.360 nan 0.000 0.395 344 S N 3.995 119.700 115.700 0.009 0.000 2.510 344 S HA 0.259 4.763 4.470 0.057 0.000 0.279 344 S C -0.306 174.300 174.600 0.009 0.000 1.284 344 S CA -0.211 57.993 58.200 0.008 0.000 1.059 344 S CB 0.131 63.338 63.200 0.012 0.000 0.901 344 S HN 0.360 nan 8.310 nan 0.000 0.491 345 L N 3.716 124.942 121.223 0.005 0.000 2.409 345 L HA 0.699 5.073 4.340 0.057 0.000 0.262 345 L C -0.626 176.254 176.870 0.017 0.000 0.992 345 L CA -0.595 54.249 54.840 0.007 0.000 0.817 345 L CB 1.818 43.874 42.059 -0.005 0.000 1.350 345 L HN 0.541 nan 8.230 nan 0.000 0.411 346 I N 1.859 122.443 120.570 0.023 0.000 2.769 346 I HA 0.477 4.681 4.170 0.057 0.000 0.298 346 I C -1.509 174.622 176.117 0.023 0.000 1.128 346 I CA -0.084 61.235 61.300 0.033 0.000 1.031 346 I CB 2.342 40.375 38.000 0.056 0.000 1.235 346 I HN 0.842 nan 8.210 nan 0.000 0.423 347 Q N 4.192 124.002 119.800 0.017 0.000 2.534 347 Q HA 0.398 4.772 4.340 0.057 0.000 0.290 347 Q C -1.732 174.290 176.000 0.036 0.000 0.991 347 Q CA -0.958 54.863 55.803 0.030 0.000 0.783 347 Q CB 1.981 30.736 28.738 0.029 0.000 1.470 347 Q HN 0.694 nan 8.270 nan 0.000 0.406 348 H N 1.935 120.978 119.070 -0.044 0.000 2.697 348 H HA 0.346 4.936 4.556 0.056 0.000 0.270 348 H C -2.090 173.222 175.328 -0.027 0.000 1.188 348 H CA -2.112 53.900 56.048 -0.061 0.000 1.322 348 H CB 1.437 31.166 29.762 -0.056 0.000 1.405 348 H HN 0.443 nan 8.280 nan 0.000 0.502 349 P HA -0.215 nan 4.420 nan 0.000 0.216 349 P C 1.310 178.490 177.300 -0.201 0.000 1.150 349 P CA 1.734 64.738 63.100 -0.159 0.000 0.837 349 P CB 0.149 31.747 31.700 -0.170 0.000 0.786 350 A N 0.596 123.129 122.820 -0.478 0.000 1.940 350 A HA -0.185 4.169 4.320 0.057 0.000 0.219 350 A C 2.348 179.879 177.584 -0.089 0.000 1.176 350 A CA 2.634 54.492 52.037 -0.298 0.000 0.631 350 A CB -1.323 17.470 19.000 -0.345 0.000 0.814 350 A HN 0.432 nan 8.150 nan 0.000 0.446 351 S N -2.554 113.132 115.700 -0.024 0.000 2.502 351 S HA 0.257 4.761 4.470 0.057 0.000 0.215 351 S C 1.652 176.300 174.600 0.080 0.000 1.009 351 S CA 0.651 58.925 58.200 0.123 0.000 0.908 351 S CB -0.092 63.273 63.200 0.274 0.000 0.801 351 S HN 0.428 nan 8.310 nan 0.000 0.505 352 M N 1.590 121.226 119.600 0.059 0.000 2.615 352 M HA 0.144 4.658 4.480 0.057 0.000 0.262 352 M C 1.977 178.300 176.300 0.038 0.000 1.198 352 M CA 1.302 56.633 55.300 0.051 0.000 1.165 352 M CB 0.451 33.086 32.600 0.058 0.000 1.310 352 M HN 0.605 nan 8.290 nan 0.000 0.494 353 T N -4.691 109.901 114.554 0.064 0.000 2.955 353 T HA 0.127 4.511 4.350 0.057 0.000 0.251 353 T C 0.686 175.317 174.700 -0.116 0.000 1.002 353 T CA 0.218 62.334 62.100 0.026 0.000 0.970 353 T CB -0.087 68.855 68.868 0.124 0.000 1.091 353 T HN 0.250 nan 8.240 nan 0.000 0.495 354 H N 0.403 119.433 119.070 -0.067 0.000 2.510 354 H HA 0.744 5.334 4.556 0.057 0.000 0.266 354 H C 1.757 177.049 175.328 -0.060 0.000 1.146 354 H CA -0.035 55.968 56.048 -0.076 0.000 0.993 354 H CB 0.348 30.050 29.762 -0.099 0.000 1.727 354 H HN 0.433 nan 8.280 nan 0.000 0.590 355 A N 0.254 123.091 122.820 0.028 0.000 2.019 355 A HA -0.051 4.303 4.320 0.057 0.000 0.219 355 A C 2.413 179.999 177.584 0.003 0.000 1.164 355 A CA 1.555 53.603 52.037 0.019 0.000 0.644 355 A CB -0.611 18.399 19.000 0.017 0.000 0.805 355 A HN 0.500 nan 8.150 nan 0.000 0.449 356 G N -1.001 107.788 108.800 -0.018 0.000 2.985 356 G HA2 0.359 4.354 3.960 0.057 0.000 0.209 356 G HA3 0.359 4.354 3.960 0.057 0.000 0.209 356 G C 0.204 175.091 174.900 -0.023 0.000 1.165 356 G CA 0.438 45.523 45.100 -0.025 0.000 0.776 356 G HN 0.257 nan 8.290 nan 0.000 0.541 357 V N 1.475 121.384 119.914 -0.008 0.000 2.439 357 V HA 0.295 4.449 4.120 0.057 0.000 0.282 357 V C -2.078 174.018 176.094 0.003 0.000 1.039 357 V CA -2.163 60.138 62.300 0.001 0.000 0.913 357 V CB 1.698 33.542 31.823 0.036 0.000 0.983 357 V HN -0.040 nan 8.190 nan 0.000 0.460 358 P HA 0.069 nan 4.420 nan 0.000 0.266 358 P C 0.878 178.171 177.300 -0.010 0.000 1.195 358 P CA -0.091 63.005 63.100 -0.006 0.000 0.768 358 P CB 0.667 32.363 31.700 -0.008 0.000 0.838 359 K N 2.188 122.584 120.400 -0.008 0.000 2.077 359 K HA -0.293 4.061 4.320 0.057 0.000 0.213 359 K C 1.349 177.937 176.600 -0.021 0.000 1.051 359 K CA 2.018 58.298 56.287 -0.012 0.000 0.929 359 K CB -0.059 32.439 32.500 -0.004 0.000 0.715 359 K HN 0.380 nan 8.250 nan 0.000 0.451 360 E N 0.487 120.677 120.200 -0.017 0.000 2.077 360 E HA -0.163 4.221 4.350 0.057 0.000 0.193 360 E C 1.840 178.422 176.600 -0.031 0.000 0.989 360 E CA 1.520 57.908 56.400 -0.020 0.000 0.800 360 E CB -0.018 29.674 29.700 -0.013 0.000 0.746 360 E HN 0.418 nan 8.360 nan 0.000 0.452 361 E N 0.241 120.421 120.200 -0.033 0.000 2.106 361 E HA -0.088 4.296 4.350 0.057 0.000 0.192 361 E C 2.110 178.667 176.600 -0.072 0.000 0.984 361 E CA 0.557 56.928 56.400 -0.048 0.000 0.806 361 E CB -0.015 29.662 29.700 -0.039 0.000 0.750 361 E HN 0.139 nan 8.360 nan 0.000 0.458 362 R N 0.826 121.287 120.500 -0.066 0.000 2.073 362 R HA -0.152 4.222 4.340 0.057 0.000 0.234 362 R C 2.173 178.404 176.300 -0.115 0.000 1.134 362 R CA 1.419 57.456 56.100 -0.105 0.000 0.952 362 R CB -0.154 30.088 30.300 -0.096 0.000 0.850 362 R HN 0.236 nan 8.270 nan 0.000 0.433 363 E N 0.435 120.588 120.200 -0.078 0.000 2.028 363 E HA -0.109 4.275 4.350 0.057 0.000 0.190 363 E C 2.061 178.626 176.600 -0.059 0.000 0.984 363 E CA 0.958 57.319 56.400 -0.064 0.000 0.800 363 E CB -0.130 29.546 29.700 -0.039 0.000 0.758 363 E HN 0.322 nan 8.360 nan 0.000 0.448 364 A N 1.594 124.383 122.820 -0.053 0.000 2.032 364 A HA -0.201 4.153 4.320 0.057 0.000 0.221 364 A C 2.220 179.767 177.584 -0.061 0.000 1.165 364 A CA 1.743 53.753 52.037 -0.045 0.000 0.645 364 A CB -0.644 18.333 19.000 -0.039 0.000 0.807 364 A HN 0.303 nan 8.150 nan 0.000 0.453 365 A N -1.217 121.546 122.820 -0.095 0.000 1.822 365 A HA 0.352 4.706 4.320 0.057 0.000 0.214 365 A C 1.769 179.300 177.584 -0.087 0.000 1.245 365 A CA 1.903 53.868 52.037 -0.120 0.000 0.608 365 A CB -0.830 18.060 19.000 -0.184 0.000 0.896 365 A HN 1.563 nan 8.150 nan 0.000 0.457 366 G N -2.221 106.515 108.800 -0.107 0.000 4.820 366 G HA2 0.408 4.402 3.960 0.057 0.000 0.223 366 G HA3 0.408 4.402 3.960 0.057 0.000 0.223 366 G C -0.862 173.960 174.900 -0.129 0.000 1.029 366 G CA 0.214 45.259 45.100 -0.092 0.000 1.144 366 G HN 0.853 nan 8.290 nan 0.000 0.618 367 L N 2.411 123.545 121.223 -0.148 0.000 2.404 367 L HA 0.848 5.222 4.340 0.057 0.000 0.272 367 L C 0.217 177.002 176.870 -0.143 0.000 0.980 367 L CA -0.167 54.561 54.840 -0.186 0.000 0.836 367 L CB 1.768 43.654 42.059 -0.288 0.000 1.238 367 L HN 0.252 nan 8.230 nan 0.000 0.408 368 T N -0.698 113.788 114.554 -0.114 0.000 2.938 368 T HA 0.424 4.808 4.350 0.057 0.000 0.285 368 T C 0.431 175.096 174.700 -0.058 0.000 1.028 368 T CA -0.578 61.485 62.100 -0.062 0.000 1.005 368 T CB 1.163 70.021 68.868 -0.016 0.000 1.157 368 T HN 0.512 nan 8.240 nan 0.000 0.550 369 D N 0.116 120.521 120.400 0.009 0.000 2.348 369 D HA -0.018 4.656 4.640 0.057 0.000 0.216 369 D C 1.509 177.931 176.300 0.204 0.000 0.970 369 D CA 0.835 54.903 54.000 0.113 0.000 0.889 369 D CB -0.308 40.553 40.800 0.102 0.000 0.912 369 D HN 0.650 nan 8.370 nan 0.000 0.524 370 N N -0.215 118.542 118.700 0.096 0.000 2.446 370 N HA -0.011 4.764 4.740 0.057 0.000 0.179 370 N C 0.431 175.980 175.510 0.066 0.000 1.054 370 N CA -0.184 52.918 53.050 0.086 0.000 0.905 370 N CB 0.384 38.914 38.487 0.072 0.000 0.973 370 N HN 0.057 nan 8.380 nan 0.000 0.448 371 L N 1.642 122.877 121.223 0.019 0.000 2.331 371 L HA 0.365 4.739 4.340 0.057 0.000 0.278 371 L C -0.817 175.980 176.870 -0.121 0.000 1.106 371 L CA -0.026 54.775 54.840 -0.066 0.000 0.824 371 L CB 0.610 42.596 42.059 -0.122 0.000 1.142 371 L HN -0.025 nan 8.230 nan 0.000 0.443 372 I N 5.162 125.546 120.570 -0.309 0.000 2.474 372 I HA 0.478 4.682 4.170 0.057 0.000 0.294 372 I C -0.209 175.705 176.117 -0.340 0.000 1.005 372 I CA -0.739 60.315 61.300 -0.410 0.000 1.113 372 I CB 1.635 39.118 38.000 -0.863 0.000 1.289 372 I HN 0.550 nan 8.210 nan 0.000 0.436 373 R N 4.830 125.234 120.500 -0.161 0.000 2.514 373 R HA 0.699 5.073 4.340 0.057 0.000 0.301 373 R C -1.439 174.861 176.300 -0.000 0.000 0.962 373 R CA -0.920 55.148 56.100 -0.054 0.000 0.882 373 R CB 2.206 32.488 30.300 -0.029 0.000 1.143 373 R HN 0.338 nan 8.270 nan 0.000 0.452 374 L N 1.797 123.058 121.223 0.062 0.000 2.409 374 L HA 0.397 4.771 4.340 0.057 0.000 0.272 374 L C -0.837 176.046 176.870 0.022 0.000 0.980 374 L CA -0.166 54.725 54.840 0.085 0.000 0.826 374 L CB 2.154 44.339 42.059 0.210 0.000 1.268 374 L HN 0.687 nan 8.230 nan 0.000 0.407 375 S N 4.182 119.871 115.700 -0.018 0.000 2.433 375 S HA 0.710 5.214 4.470 0.057 0.000 0.310 375 S C -0.430 174.156 174.600 -0.024 0.000 1.097 375 S CA -0.722 57.441 58.200 -0.063 0.000 1.103 375 S CB 1.228 64.349 63.200 -0.132 0.000 0.992 375 S HN 0.440 nan 8.310 nan 0.000 0.469 376 V N 4.270 124.181 119.914 -0.005 0.000 2.461 376 V HA 0.576 4.730 4.120 0.057 0.000 0.275 376 V C 1.305 177.411 176.094 0.020 0.000 1.047 376 V CA 0.061 62.367 62.300 0.010 0.000 0.955 376 V CB 0.811 32.638 31.823 0.006 0.000 0.988 376 V HN 1.085 nan 8.190 nan 0.000 0.471 377 G N 2.420 111.230 108.800 0.016 0.000 2.543 377 G HA2 0.224 4.218 3.960 0.057 0.000 0.267 377 G HA3 0.224 4.218 3.960 0.057 0.000 0.267 377 G C 0.669 175.590 174.900 0.036 0.000 1.406 377 G CA -0.108 45.007 45.100 0.025 0.000 1.048 377 G HN 0.728 nan 8.290 nan 0.000 0.548 378 C N -0.030 119.292 119.300 0.036 0.000 2.906 378 C HA 0.298 4.792 4.460 0.057 0.000 0.274 378 C C 0.926 175.929 174.990 0.021 0.000 1.257 378 C CA -0.499 58.539 59.018 0.035 0.000 1.695 378 C CB -1.571 26.193 27.740 0.039 0.000 1.958 378 C HN 0.636 nan 8.230 nan 0.000 0.619 379 E N 1.918 122.128 120.200 0.015 0.000 2.428 379 E HA 0.017 4.401 4.350 0.057 0.000 0.257 379 E C 0.444 177.045 176.600 0.001 0.000 1.197 379 E CA 0.046 56.450 56.400 0.008 0.000 0.974 379 E CB 0.253 29.956 29.700 0.005 0.000 0.976 379 E HN 0.219 nan 8.360 nan 0.000 0.463 380 N N 0.987 119.685 118.700 -0.004 0.000 2.365 380 N HA -0.107 4.667 4.740 0.057 0.000 0.265 380 N C 0.526 176.023 175.510 -0.023 0.000 1.288 380 N CA 0.212 53.255 53.050 -0.011 0.000 0.869 380 N CB 1.001 39.480 38.487 -0.013 0.000 1.071 380 N HN 0.385 nan 8.380 nan 0.000 0.480 381 V N 3.580 123.478 119.914 -0.026 0.000 2.626 381 V HA -0.209 3.945 4.120 0.057 0.000 0.252 381 V C 2.193 178.243 176.094 -0.072 0.000 1.067 381 V CA 1.882 64.156 62.300 -0.043 0.000 1.081 381 V CB -0.404 31.397 31.823 -0.037 0.000 0.686 381 V HN 0.759 nan 8.190 nan 0.000 0.468 382 Q N 0.408 120.170 119.800 -0.063 0.000 2.096 382 Q HA -0.218 4.156 4.340 0.057 0.000 0.204 382 Q C 1.781 177.729 176.000 -0.087 0.000 0.982 382 Q CA 2.504 58.259 55.803 -0.080 0.000 0.850 382 Q CB -0.410 28.295 28.738 -0.056 0.000 0.901 382 Q HN 0.699 nan 8.270 nan 0.000 0.422 383 D N -0.533 119.832 120.400 -0.059 0.000 2.144 383 D HA -0.114 4.560 4.640 0.057 0.000 0.200 383 D C 1.857 178.122 176.300 -0.058 0.000 0.978 383 D CA 1.096 55.067 54.000 -0.048 0.000 0.833 383 D CB -0.098 40.686 40.800 -0.026 0.000 0.961 383 D HN 0.379 nan 8.370 nan 0.000 0.470 384 I N 0.563 121.093 120.570 -0.066 0.000 2.202 384 I HA -0.193 4.012 4.170 0.057 0.000 0.242 384 I C 2.421 178.457 176.117 -0.136 0.000 1.091 384 I CA 0.699 61.957 61.300 -0.070 0.000 1.368 384 I CB -0.098 37.870 38.000 -0.053 0.000 1.058 384 I HN -0.087 nan 8.210 nan 0.000 0.410 385 I N 0.632 121.065 120.570 -0.228 0.000 2.226 385 I HA -0.292 3.912 4.170 0.057 0.000 0.245 385 I C 2.058 177.912 176.117 -0.438 0.000 1.100 385 I CA 1.346 62.355 61.300 -0.484 0.000 1.374 385 I CB -0.463 37.188 38.000 -0.581 0.000 1.057 385 I HN 0.209 nan 8.210 nan 0.000 0.413 386 D N 0.709 120.961 120.400 -0.247 0.000 2.133 386 D HA -0.244 4.430 4.640 0.057 0.000 0.195 386 D C 1.757 178.007 176.300 -0.084 0.000 0.997 386 D CA 1.512 55.425 54.000 -0.146 0.000 0.840 386 D CB -0.347 40.401 40.800 -0.086 0.000 0.947 386 D HN 0.297 nan 8.370 nan 0.000 0.452 387 D N -0.490 119.873 120.400 -0.061 0.000 2.097 387 D HA -0.067 4.607 4.640 0.057 0.000 0.195 387 D C 2.184 178.490 176.300 0.010 0.000 0.989 387 D CA 0.682 54.684 54.000 0.003 0.000 0.827 387 D CB -0.098 40.711 40.800 0.016 0.000 0.966 387 D HN 0.129 nan 8.370 nan 0.000 0.456 388 L N -0.199 121.011 121.223 -0.022 0.000 2.056 388 L HA -0.120 4.254 4.340 0.057 0.000 0.207 388 L C 2.382 179.302 176.870 0.084 0.000 1.078 388 L CA 0.897 55.761 54.840 0.040 0.000 0.749 388 L CB -0.467 41.637 42.059 0.075 0.000 0.901 388 L HN 0.010 nan 8.230 nan 0.000 0.433 389 K N 0.697 121.126 120.400 0.048 0.000 2.009 389 K HA -0.232 4.122 4.320 0.057 0.000 0.210 389 K C 2.093 178.790 176.600 0.161 0.000 1.049 389 K CA 1.737 58.161 56.287 0.228 0.000 0.929 389 K CB -0.250 32.285 32.500 0.057 0.000 0.714 389 K HN 0.240 nan 8.250 nan 0.000 0.440 390 Q N -0.498 119.352 119.800 0.084 0.000 2.061 390 Q HA -0.111 4.263 4.340 0.057 0.000 0.204 390 Q C 2.135 178.184 176.000 0.083 0.000 0.984 390 Q CA 2.058 57.911 55.803 0.084 0.000 0.846 390 Q CB -0.345 28.435 28.738 0.071 0.000 0.902 390 Q HN 0.470 nan 8.270 nan 0.000 0.421 391 A N 0.368 123.228 122.820 0.066 0.000 1.930 391 A HA -0.123 4.232 4.320 0.057 0.000 0.217 391 A C 2.035 179.641 177.584 0.036 0.000 1.175 391 A CA 1.046 53.112 52.037 0.049 0.000 0.627 391 A CB -0.550 18.475 19.000 0.040 0.000 0.815 391 A HN 0.302 nan 8.150 nan 0.000 0.443 392 L N -0.670 120.547 121.223 -0.009 0.000 2.109 392 L HA -0.134 4.240 4.340 0.057 0.000 0.207 392 L C 1.851 178.773 176.870 0.085 0.000 1.086 392 L CA 1.091 55.863 54.840 -0.113 0.000 0.760 392 L CB -0.485 41.185 42.059 -0.648 0.000 0.910 392 L HN 0.256 nan 8.230 nan 0.000 0.437 393 D N 0.160 120.672 120.400 0.187 0.000 2.178 393 D HA -0.137 4.537 4.640 0.057 0.000 0.201 393 D C 2.232 178.604 176.300 0.120 0.000 0.980 393 D CA 1.090 55.219 54.000 0.214 0.000 0.842 393 D CB -0.051 40.857 40.800 0.180 0.000 0.948 393 D HN 0.272 nan 8.370 nan 0.000 0.472 394 L N -0.158 121.118 121.223 0.088 0.000 2.465 394 L HA -0.025 4.349 4.340 0.057 0.000 0.224 394 L C 1.992 178.894 176.870 0.052 0.000 1.145 394 L CA 0.149 55.025 54.840 0.061 0.000 0.834 394 L CB 0.214 42.304 42.059 0.051 0.000 0.944 394 L HN -0.077 nan 8.230 nan 0.000 0.451 395 V N -0.556 119.395 119.914 0.062 0.000 3.590 395 V HA 0.050 4.204 4.120 0.057 0.000 0.265 395 V C 1.169 177.297 176.094 0.057 0.000 1.239 395 V CA 0.151 62.481 62.300 0.051 0.000 1.117 395 V CB 0.398 32.250 31.823 0.047 0.000 0.818 395 V HN 0.059 nan 8.190 nan 0.000 0.451 396 L N 0.000 121.268 121.223 0.075 0.000 2.949 396 L HA 0.000 4.374 4.340 0.057 0.000 0.249 396 L CA 0.000 54.875 54.840 0.058 0.000 0.813 396 L CB 0.000 42.097 42.059 0.064 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502