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 1xa4_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPXPKFGPLA GLRVVFSGIE IAGPFAGQXF AEWGAEVIWI ENVAWADTIR DATA SEQUENCE VQPNYPQLSR RNLHALSLNI FKDEGREAFL KLXETTDIFI EASKGPAFAR DATA SEQUENCE RGITDEVLWQ HNPKLVIAHL SGFGQYGTEE YTNLPAYNTI AQAFSGYLIQ DATA SEQUENCE NGDVDQPXPA FPYTADYFSG LTATTAALAA LHKVRETGKG ESIDIAXYEV DATA SEQUENCE XLRXGQYFXX DYFNGGEXCP RXSKGKDPYY AGCGLYKCAD GYIVXELVGI DATA SEQUENCE TQIEECFKDI GLAHLLGTPE IPEGTQLIHR IECPYGPLVE EKLDAWLATH DATA SEQUENCE TIAEVKERFA ELNIACAKVL TVPELESNPQ YVARESITQW QTXDGRTCKG DATA SEQUENCE PNIXPKFKNN PGQIWRGXPS HGXDTAAILK NIGYSENDIQ ELVSKGLAKV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.848 176.870 -0.037 0.000 1.165 4 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 4 L CB 0.000 41.908 42.059 -0.252 0.000 0.961 8 K N 1.783 122.202 120.400 0.032 0.000 2.253 8 K HA 0.627 4.771 4.320 -0.294 0.000 0.277 8 K C -1.126 175.549 176.600 0.126 0.000 1.053 8 K CA -0.402 55.884 56.287 -0.002 0.000 0.892 8 K CB 0.269 32.753 32.500 -0.026 0.000 1.102 8 K HN 0.507 nan 8.250 nan 0.000 0.469 9 F N 0.627 120.537 119.950 -0.067 0.000 2.719 9 F HA 0.586 4.931 4.527 -0.303 0.000 0.309 9 F C -0.438 175.342 175.800 -0.033 0.000 1.138 9 F CA -0.126 57.851 58.000 -0.037 0.000 0.943 9 F CB 0.608 39.600 39.000 -0.012 0.000 1.304 9 F HN 0.744 nan 8.300 nan 0.000 0.445 10 G N 1.666 110.477 108.800 0.018 0.000 2.781 10 G HA2 -0.044 3.739 3.960 -0.294 0.000 0.683 10 G HA3 -0.044 3.739 3.960 -0.294 0.000 0.683 10 G C -2.270 172.471 174.900 -0.264 0.000 1.390 10 G CA -0.477 44.544 45.100 -0.131 0.000 0.850 10 G HN 0.771 nan 8.290 nan 0.000 0.557 11 P HA -0.024 nan 4.420 nan 0.000 0.222 11 P C 1.523 178.711 177.300 -0.187 0.000 1.147 11 P CA 1.191 64.079 63.100 -0.353 0.000 0.790 11 P CB 0.096 31.426 31.700 -0.617 0.000 0.780 12 L N -1.233 119.902 121.223 -0.147 0.000 2.700 12 L HA 0.328 4.492 4.340 -0.294 0.000 0.234 12 L C 1.001 177.807 176.870 -0.106 0.000 1.156 12 L CA -0.705 54.109 54.840 -0.042 0.000 0.946 12 L CB -0.379 41.742 42.059 0.104 0.000 1.216 12 L HN -0.171 nan 8.230 nan 0.000 0.493 13 A N 0.404 123.102 122.820 -0.203 0.000 2.587 13 A HA 0.317 4.461 4.320 -0.294 0.000 0.235 13 A C 1.499 179.015 177.584 -0.114 0.000 1.044 13 A CA 1.099 53.010 52.037 -0.211 0.000 0.754 13 A CB -0.200 18.676 19.000 -0.207 0.000 0.968 13 A HN 0.680 nan 8.150 nan 0.000 0.509 14 G N 0.582 109.321 108.800 -0.101 0.000 2.217 14 G HA2 -0.162 3.622 3.960 -0.294 0.000 0.246 14 G HA3 -0.162 3.622 3.960 -0.294 0.000 0.246 14 G C 0.116 174.991 174.900 -0.041 0.000 0.990 14 G CA 0.333 45.395 45.100 -0.064 0.000 0.627 14 G HN 1.156 nan 8.290 nan 0.000 0.522 15 L N 1.343 122.549 121.223 -0.029 0.000 2.397 15 L HA 0.642 4.806 4.340 -0.294 0.000 0.271 15 L C 0.792 177.650 176.870 -0.019 0.000 1.148 15 L CA -0.335 54.499 54.840 -0.010 0.000 0.825 15 L CB 0.894 42.972 42.059 0.031 0.000 1.117 15 L HN 0.195 nan 8.230 nan 0.000 0.456 16 R N 3.426 123.906 120.500 -0.033 0.000 2.310 16 R HA 0.583 4.747 4.340 -0.294 0.000 0.324 16 R C -1.683 174.580 176.300 -0.063 0.000 0.955 16 R CA -0.489 55.590 56.100 -0.034 0.000 0.830 16 R CB 1.310 31.588 30.300 -0.037 0.000 1.154 16 R HN 0.444 nan 8.270 nan 0.000 0.458 17 V N 4.392 124.270 119.914 -0.059 0.000 2.656 17 V HA 0.488 4.432 4.120 -0.294 0.000 0.307 17 V C -0.325 175.789 176.094 0.032 0.000 1.051 17 V CA -0.827 61.404 62.300 -0.116 0.000 0.893 17 V CB 2.338 33.951 31.823 -0.350 0.000 0.999 17 V HN 0.377 nan 8.190 nan 0.000 0.426 18 V N 5.195 125.172 119.914 0.105 0.000 2.656 18 V HA 0.650 4.594 4.120 -0.294 0.000 0.307 18 V C -0.735 175.559 176.094 0.333 0.000 1.051 18 V CA -0.613 61.816 62.300 0.215 0.000 0.893 18 V CB 1.661 33.628 31.823 0.241 0.000 0.999 18 V HN 0.814 nan 8.190 nan 0.000 0.426 19 F N 1.773 121.839 119.950 0.193 0.000 2.563 19 F HA 0.867 5.355 4.527 -0.065 0.000 0.316 19 F C -0.292 175.637 175.800 0.214 0.000 1.076 19 F CA -0.973 57.073 58.000 0.077 0.000 0.921 19 F CB 2.147 41.135 39.000 -0.021 0.000 1.209 19 F HN 0.357 nan 8.300 nan 0.000 0.462 20 S N 2.268 118.130 115.700 0.271 0.000 2.596 20 S HA 0.877 5.170 4.470 -0.294 0.000 0.318 20 S C -0.481 174.298 174.600 0.298 0.000 1.097 20 S CA 0.278 58.659 58.200 0.302 0.000 1.080 20 S CB 0.403 63.850 63.200 0.412 0.000 0.991 20 S HN 1.689 nan 8.310 nan 0.000 0.471 21 G N 3.250 112.281 108.800 0.384 0.000 2.338 21 G HA2 0.437 4.221 3.960 -0.294 0.000 0.295 21 G HA3 0.437 4.221 3.960 -0.294 0.000 0.295 21 G C -1.423 173.678 174.900 0.335 0.000 1.461 21 G CA -0.329 44.943 45.100 0.287 0.000 0.817 21 G HN 1.143 nan 8.290 nan 0.000 0.556 22 I N -3.423 117.276 120.570 0.216 0.000 3.206 22 I HA 0.912 4.906 4.170 -0.294 0.000 0.313 22 I C 0.505 176.694 176.117 0.121 0.000 1.103 22 I CA -0.868 60.563 61.300 0.218 0.000 0.985 22 I CB 2.057 40.172 38.000 0.192 0.000 1.240 22 I HN 0.711 nan 8.210 nan 0.000 0.464 23 E N 0.469 120.740 120.200 0.119 0.000 3.148 23 E HA -0.274 3.899 4.350 -0.294 0.000 0.342 23 E C 0.642 177.238 176.600 -0.006 0.000 1.461 23 E CA 2.042 58.475 56.400 0.055 0.000 1.588 23 E CB -0.999 28.726 29.700 0.043 0.000 1.798 23 E HN 0.804 nan 8.360 nan 0.000 0.512 24 I N 0.518 121.034 120.570 -0.089 0.000 2.681 24 I HA -0.002 3.991 4.170 -0.294 0.000 0.247 24 I C 2.473 178.475 176.117 -0.193 0.000 1.091 24 I CA 0.951 62.138 61.300 -0.188 0.000 1.442 24 I CB -0.358 37.380 38.000 -0.437 0.000 1.219 24 I HN 0.484 nan 8.210 nan 0.000 0.451 25 A N 1.304 124.011 122.820 -0.189 0.000 1.845 25 A HA -0.104 4.040 4.320 -0.294 0.000 0.215 25 A C 2.364 179.891 177.584 -0.095 0.000 1.195 25 A CA 2.098 54.044 52.037 -0.152 0.000 0.616 25 A CB -1.576 17.345 19.000 -0.132 0.000 0.832 25 A HN 0.443 nan 8.150 nan 0.000 0.443 26 G N -0.091 108.643 108.800 -0.109 0.000 2.459 26 G HA2 -0.142 3.642 3.960 -0.294 0.000 0.217 26 G HA3 -0.142 3.642 3.960 -0.294 0.000 0.217 26 G C -0.269 174.421 174.900 -0.350 0.000 1.183 26 G CA 1.329 46.343 45.100 -0.144 0.000 0.776 26 G HN 0.493 nan 8.290 nan 0.000 0.552 27 P HA -0.099 nan 4.420 nan 0.000 0.216 27 P C 1.526 178.444 177.300 -0.638 0.000 1.150 27 P CA 0.574 63.129 63.100 -0.909 0.000 0.837 27 P CB -0.106 31.326 31.700 -0.446 0.000 0.786 28 F N 0.753 120.447 119.950 -0.428 0.000 2.171 28 F HA -0.150 4.106 4.527 -0.452 0.000 0.300 28 F C 2.143 177.773 175.800 -0.283 0.000 1.090 28 F CA 1.382 59.208 58.000 -0.290 0.000 1.293 28 F CB -0.885 38.007 39.000 -0.181 0.000 1.013 28 F HN -0.142 nan 8.300 nan 0.000 0.486 29 A N 0.223 122.895 122.820 -0.246 0.000 1.877 29 A HA -0.069 4.074 4.320 -0.294 0.000 0.216 29 A C 2.513 179.982 177.584 -0.191 0.000 1.186 29 A CA 1.803 53.701 52.037 -0.232 0.000 0.620 29 A CB -1.774 17.171 19.000 -0.092 0.000 0.822 29 A HN 0.487 nan 8.150 nan 0.000 0.443 30 G N -1.246 107.348 108.800 -0.343 0.000 2.402 30 G HA2 -0.051 3.732 3.960 -0.294 0.000 0.216 30 G HA3 -0.051 3.732 3.960 -0.294 0.000 0.216 30 G C 1.168 175.994 174.900 -0.123 0.000 1.162 30 G CA 0.756 45.738 45.100 -0.197 0.000 0.777 30 G HN 0.520 nan 8.290 nan 0.000 0.539 34 A N 0.374 123.236 122.820 0.071 0.000 1.929 34 A HA -0.048 4.096 4.320 -0.294 0.000 0.216 34 A C 1.908 179.607 177.584 0.192 0.000 1.176 34 A CA 1.557 53.684 52.037 0.151 0.000 0.628 34 A CB -0.377 18.706 19.000 0.139 0.000 0.816 34 A HN 0.287 nan 8.150 nan 0.000 0.444 35 E N -0.808 119.395 120.200 0.004 0.000 2.171 35 E HA -0.208 3.965 4.350 -0.294 0.000 0.197 35 E C 0.791 177.703 176.600 0.520 0.000 0.997 35 E CA 1.037 57.515 56.400 0.130 0.000 0.810 35 E CB -0.196 29.430 29.700 -0.124 0.000 0.738 35 E HN 0.909 nan 8.360 nan 0.000 0.467 36 W N -0.331 121.050 121.300 0.135 0.000 3.123 36 W HA 0.394 4.909 4.660 -0.241 0.000 0.383 36 W C 1.173 177.559 176.519 -0.222 0.000 1.102 36 W CA 0.278 57.632 57.345 0.015 0.000 1.865 36 W CB 0.323 29.727 29.460 -0.093 0.000 1.111 36 W HN 0.196 nan 8.180 nan 0.000 0.621 37 G N -0.454 108.237 108.800 -0.183 0.000 2.229 37 G HA2 0.005 3.789 3.960 -0.294 0.000 0.189 37 G HA3 0.005 3.789 3.960 -0.294 0.000 0.189 37 G C 0.457 175.104 174.900 -0.422 0.000 1.000 37 G CA -0.344 44.173 45.100 -0.971 0.000 0.663 37 G HN 0.364 nan 8.290 nan 0.000 0.493 38 A N 0.329 123.107 122.820 -0.071 0.000 2.351 38 A HA 0.622 4.766 4.320 -0.294 0.000 0.257 38 A C 0.489 178.135 177.584 0.104 0.000 1.087 38 A CA 0.418 52.471 52.037 0.027 0.000 0.798 38 A CB 0.429 19.512 19.000 0.137 0.000 1.033 38 A HN 0.518 nan 8.150 nan 0.000 0.488 39 E N 1.302 121.557 120.200 0.091 0.000 2.104 39 E HA 0.389 4.563 4.350 -0.294 0.000 0.278 39 E C -1.249 175.477 176.600 0.210 0.000 1.127 39 E CA -0.112 56.400 56.400 0.187 0.000 0.897 39 E CB 0.282 30.019 29.700 0.061 0.000 1.043 39 E HN 0.346 nan 8.360 nan 0.000 0.410 40 V N 6.737 126.862 119.914 0.351 0.000 2.495 40 V HA 0.393 4.336 4.120 -0.294 0.000 0.298 40 V C 0.040 176.343 176.094 0.349 0.000 1.031 40 V CA -0.726 61.748 62.300 0.291 0.000 0.871 40 V CB 1.677 33.674 31.823 0.290 0.000 0.988 40 V HN 0.613 nan 8.190 nan 0.000 0.432 41 I N 3.925 124.622 120.570 0.213 0.000 2.362 41 I HA 0.311 4.305 4.170 -0.294 0.000 0.289 41 I C -0.950 175.123 176.117 -0.074 0.000 0.994 41 I CA -0.344 61.041 61.300 0.141 0.000 1.158 41 I CB 1.451 39.496 38.000 0.074 0.000 1.315 41 I HN 0.695 nan 8.210 nan 0.000 0.451 42 W N 9.319 130.396 121.300 -0.370 0.000 2.342 42 W HA 0.492 5.096 4.660 -0.093 0.000 0.310 42 W C -0.877 175.402 176.519 -0.400 0.000 1.128 42 W CA -1.289 55.571 57.345 -0.810 0.000 1.322 42 W CB 0.363 29.613 29.460 -0.350 0.000 1.251 42 W HN 0.259 nan 8.180 nan 0.000 0.439 43 I N 6.533 126.997 120.570 -0.176 0.000 2.342 43 I HA 0.171 4.165 4.170 -0.294 0.000 0.291 43 I C 0.321 176.382 176.117 -0.094 0.000 1.010 43 I CA -0.275 60.967 61.300 -0.097 0.000 1.308 43 I CB 0.946 38.958 38.000 0.020 0.000 1.400 43 I HN 0.309 nan 8.210 nan 0.000 0.488 44 E N 4.748 124.848 120.200 -0.168 0.000 2.277 44 E HA 0.253 4.427 4.350 -0.294 0.000 0.266 44 E C -0.604 176.018 176.600 0.038 0.000 0.901 44 E CA -0.929 55.435 56.400 -0.060 0.000 0.782 44 E CB 1.917 31.551 29.700 -0.110 0.000 1.228 44 E HN 0.494 nan 8.360 nan 0.000 0.424 45 N N 0.913 119.687 118.700 0.123 0.000 2.340 45 N HA -0.036 4.527 4.740 -0.294 0.000 0.236 45 N C 0.721 176.347 175.510 0.192 0.000 1.296 45 N CA 0.156 53.297 53.050 0.151 0.000 0.896 45 N CB 1.232 39.858 38.487 0.233 0.000 1.127 45 N HN 0.200 nan 8.380 nan 0.000 0.442 46 V N 2.076 122.052 119.914 0.103 0.000 2.302 46 V HA -0.084 3.859 4.120 -0.294 0.000 0.243 46 V C 2.070 178.198 176.094 0.056 0.000 1.036 46 V CA 2.110 64.435 62.300 0.042 0.000 1.020 46 V CB -0.962 30.843 31.823 -0.030 0.000 0.657 46 V HN 0.830 nan 8.190 nan 0.000 0.453 47 A N -1.941 120.838 122.820 -0.069 0.000 2.169 47 A HA 0.045 4.188 4.320 -0.294 0.000 0.212 47 A C 0.486 177.712 177.584 -0.597 0.000 1.153 47 A CA 0.185 51.990 52.037 -0.386 0.000 0.756 47 A CB -0.244 18.402 19.000 -0.589 0.000 0.813 47 A HN 0.643 nan 8.150 nan 0.000 0.471 48 W N -0.565 120.743 121.300 0.012 0.000 2.631 48 W HA 0.635 5.116 4.660 -0.299 0.000 0.321 48 W C 0.096 176.537 176.519 -0.129 0.000 1.004 48 W CA -0.734 56.584 57.345 -0.046 0.000 1.291 48 W CB 0.942 30.400 29.460 -0.004 0.000 1.300 48 W HN 0.221 nan 8.180 nan 0.000 0.422 49 A N 2.000 124.750 122.820 -0.117 0.000 2.332 49 A HA 0.236 4.380 4.320 -0.294 0.000 0.258 49 A C 0.262 177.852 177.584 0.011 0.000 1.087 49 A CA -0.306 51.537 52.037 -0.324 0.000 0.802 49 A CB 0.313 18.963 19.000 -0.583 0.000 1.042 49 A HN 0.566 nan 8.150 nan 0.000 0.489 50 D N 0.838 121.288 120.400 0.084 0.000 2.586 50 D HA -0.040 4.424 4.640 -0.294 0.000 0.234 50 D C 1.713 178.130 176.300 0.193 0.000 1.132 50 D CA 1.130 55.278 54.000 0.247 0.000 0.860 50 D CB 0.670 41.794 40.800 0.539 0.000 1.159 50 D HN 0.600 nan 8.370 nan 0.000 0.490 51 T N 1.819 116.470 114.554 0.163 0.000 2.977 51 T HA -0.189 3.984 4.350 -0.294 0.000 0.271 51 T C 2.088 176.868 174.700 0.133 0.000 1.105 51 T CA 0.192 62.367 62.100 0.125 0.000 1.116 51 T CB -0.107 68.816 68.868 0.092 0.000 0.878 51 T HN 0.418 nan 8.240 nan 0.000 0.509 52 I N 1.735 122.409 120.570 0.172 0.000 2.335 52 I HA -0.108 3.886 4.170 -0.294 0.000 0.251 52 I C 2.491 178.715 176.117 0.177 0.000 1.129 52 I CA 1.069 62.473 61.300 0.174 0.000 1.402 52 I CB -0.273 37.831 38.000 0.174 0.000 1.069 52 I HN 0.164 nan 8.210 nan 0.000 0.424 53 R N -0.773 119.842 120.500 0.191 0.000 2.237 53 R HA -0.065 4.098 4.340 -0.294 0.000 0.219 53 R C 2.093 178.464 176.300 0.118 0.000 1.080 53 R CA 1.086 57.285 56.100 0.166 0.000 0.995 53 R CB -0.338 30.050 30.300 0.147 0.000 0.875 53 R HN 0.287 nan 8.270 nan 0.000 0.462 54 V N 1.116 121.094 119.914 0.106 0.000 2.626 54 V HA -0.164 3.779 4.120 -0.294 0.000 0.252 54 V C 1.025 177.174 176.094 0.091 0.000 1.067 54 V CA 1.301 63.653 62.300 0.086 0.000 1.081 54 V CB -0.379 31.489 31.823 0.075 0.000 0.686 54 V HN 0.283 nan 8.190 nan 0.000 0.468 55 Q N 1.005 120.873 119.800 0.114 0.000 2.313 55 Q HA 0.123 4.286 4.340 -0.294 0.000 0.266 55 Q C -1.326 174.746 176.000 0.120 0.000 0.989 55 Q CA -1.465 54.414 55.803 0.126 0.000 0.890 55 Q CB 0.396 29.241 28.738 0.178 0.000 1.200 55 Q HN 0.266 nan 8.270 nan 0.000 0.396 56 P HA -0.058 nan 4.420 nan 0.000 0.225 56 P C -0.092 177.260 177.300 0.088 0.000 1.156 56 P CA 1.161 64.310 63.100 0.083 0.000 0.787 56 P CB 0.679 32.417 31.700 0.064 0.000 0.802 57 N N -2.551 116.220 118.700 0.119 0.000 2.428 57 N HA -0.001 4.562 4.740 -0.294 0.000 0.249 57 N C 1.511 177.125 175.510 0.173 0.000 1.092 57 N CA -0.307 52.813 53.050 0.117 0.000 0.833 57 N CB -0.764 37.781 38.487 0.095 0.000 1.575 57 N HN -0.160 nan 8.380 nan 0.000 0.476 58 Y N 3.804 124.156 120.300 0.086 0.000 2.102 58 Y HA -0.105 4.270 4.550 -0.291 0.000 0.280 58 Y C -1.114 174.851 175.900 0.108 0.000 1.178 58 Y CA 1.729 59.889 58.100 0.100 0.000 1.146 58 Y CB -1.085 37.430 38.460 0.091 0.000 0.968 58 Y HN 0.093 nan 8.280 nan 0.000 0.504 59 P HA -0.142 nan 4.420 nan 0.000 0.223 59 P C 1.151 178.408 177.300 -0.072 0.000 1.151 59 P CA 1.349 64.353 63.100 -0.160 0.000 0.787 59 P CB -0.116 31.597 31.700 0.022 0.000 0.788 60 Q N -0.554 119.275 119.800 0.049 0.000 2.181 60 Q HA -0.146 4.018 4.340 -0.294 0.000 0.205 60 Q C 2.084 178.243 176.000 0.264 0.000 0.980 60 Q CA 1.052 56.960 55.803 0.175 0.000 0.862 60 Q CB -0.906 27.947 28.738 0.192 0.000 0.905 60 Q HN 0.312 nan 8.270 nan 0.000 0.429 61 L N 0.324 121.631 121.223 0.139 0.000 2.130 61 L HA -0.024 4.140 4.340 -0.294 0.000 0.200 61 L C 2.147 178.883 176.870 -0.222 0.000 1.075 61 L CA 2.077 56.931 54.840 0.023 0.000 0.768 61 L CB -0.746 41.371 42.059 0.096 0.000 0.933 61 L HN 0.144 nan 8.230 nan 0.000 0.451 62 S N -1.199 114.243 115.700 -0.430 0.000 2.555 62 S HA 0.039 4.333 4.470 -0.294 0.000 0.230 62 S C 1.457 175.837 174.600 -0.366 0.000 0.978 62 S CA 0.153 58.081 58.200 -0.454 0.000 0.934 62 S CB -0.286 62.417 63.200 -0.828 0.000 0.766 62 S HN 0.474 nan 8.310 nan 0.000 0.533 63 R N 1.344 121.650 120.500 -0.323 0.000 2.590 63 R HA 0.238 4.402 4.340 -0.294 0.000 0.410 63 R C 0.032 176.208 176.300 -0.208 0.000 1.010 63 R CA -0.180 55.713 56.100 -0.344 0.000 1.155 63 R CB 0.230 30.268 30.300 -0.436 0.000 1.455 63 R HN 0.679 nan 8.270 nan 0.000 0.567 64 R N 0.688 121.050 120.500 -0.230 0.000 2.679 64 R HA 0.138 4.302 4.340 -0.294 0.000 0.269 64 R C -0.281 175.825 176.300 -0.323 0.000 1.076 64 R CA -0.211 55.715 56.100 -0.291 0.000 1.160 64 R CB 0.264 30.299 30.300 -0.442 0.000 1.054 64 R HN -0.137 nan 8.270 nan 0.000 0.507 65 N N -0.923 117.475 118.700 -0.504 0.000 2.800 65 N HA -0.158 4.405 4.740 -0.294 0.000 0.250 65 N C -1.054 174.282 175.510 -0.288 0.000 1.078 65 N CA 1.240 53.919 53.050 -0.618 0.000 0.804 65 N CB -1.108 37.269 38.487 -0.184 0.000 1.135 65 N HN 0.545 nan 8.380 nan 0.000 0.565 66 L N 0.013 121.092 121.223 -0.240 0.000 2.344 66 L HA 0.417 4.581 4.340 -0.294 0.000 0.272 66 L C 0.341 177.136 176.870 -0.125 0.000 1.035 66 L CA -0.756 54.069 54.840 -0.026 0.000 0.807 66 L CB 1.101 43.246 42.059 0.143 0.000 1.237 66 L HN 0.105 nan 8.230 nan 0.000 0.442 67 H N 0.467 119.674 119.070 0.228 0.000 2.467 67 H HA 0.533 4.913 4.556 -0.294 0.000 0.326 67 H C -0.228 175.204 175.328 0.173 0.000 1.094 67 H CA -0.449 55.711 56.048 0.187 0.000 1.253 67 H CB 1.568 31.432 29.762 0.170 0.000 1.439 67 H HN 0.655 nan 8.280 nan 0.000 0.479 68 A N 3.562 126.499 122.820 0.194 0.000 2.260 68 A HA 0.452 4.595 4.320 -0.294 0.000 0.314 68 A C -0.991 176.550 177.584 -0.071 0.000 1.257 68 A CA -0.510 51.525 52.037 -0.003 0.000 0.871 68 A CB 0.083 19.003 19.000 -0.133 0.000 1.166 68 A HN 0.521 nan 8.150 nan 0.000 0.522 69 L N 2.821 123.972 121.223 -0.121 0.000 2.322 69 L HA 0.712 4.875 4.340 -0.294 0.000 0.281 69 L C -0.010 176.739 176.870 -0.202 0.000 1.014 69 L CA 0.094 54.854 54.840 -0.133 0.000 0.815 69 L CB 1.968 43.980 42.059 -0.078 0.000 1.247 69 L HN 0.503 nan 8.230 nan 0.000 0.421 70 S N 5.463 121.026 115.700 -0.227 0.000 2.530 70 S HA 0.821 5.115 4.470 -0.294 0.000 0.322 70 S C -1.341 173.151 174.600 -0.181 0.000 1.085 70 S CA -0.466 57.587 58.200 -0.246 0.000 1.096 70 S CB 0.428 63.345 63.200 -0.473 0.000 0.988 70 S HN 0.646 nan 8.310 nan 0.000 0.466 71 L N 5.071 126.214 121.223 -0.132 0.000 2.565 71 L HA 0.536 4.699 4.340 -0.294 0.000 0.261 71 L C -1.071 175.729 176.870 -0.116 0.000 0.932 71 L CA -0.373 54.392 54.840 -0.124 0.000 0.878 71 L CB 2.045 44.032 42.059 -0.120 0.000 1.333 71 L HN 0.657 nan 8.230 nan 0.000 0.409 72 N N 4.670 123.311 118.700 -0.099 0.000 2.402 72 N HA 0.159 4.722 4.740 -0.294 0.000 0.259 72 N C 0.962 176.360 175.510 -0.187 0.000 1.167 72 N CA -0.073 52.920 53.050 -0.095 0.000 0.949 72 N CB 0.412 38.883 38.487 -0.027 0.000 1.212 72 N HN 0.740 nan 8.380 nan 0.000 0.493 73 I N -0.378 119.946 120.570 -0.410 0.000 3.564 73 I HA 0.129 4.122 4.170 -0.294 0.000 0.294 73 I C -0.095 175.587 176.117 -0.725 0.000 1.289 73 I CA 0.469 61.378 61.300 -0.652 0.000 1.325 73 I CB -0.215 37.088 38.000 -1.161 0.000 1.039 73 I HN 0.100 nan 8.210 nan 0.000 0.474 74 F N 1.330 121.161 119.950 -0.199 0.000 2.704 74 F HA 0.398 4.747 4.527 -0.296 0.000 0.304 74 F C 0.761 176.507 175.800 -0.091 0.000 1.094 74 F CA -0.321 57.578 58.000 -0.169 0.000 1.275 74 F CB 0.186 39.066 39.000 -0.200 0.000 1.073 74 F HN -0.052 nan 8.300 nan 0.000 0.586 75 K N 0.894 121.331 120.400 0.062 0.000 2.376 75 K HA 0.364 4.508 4.320 -0.294 0.000 0.257 75 K C -0.014 176.599 176.600 0.021 0.000 0.939 75 K CA -0.402 55.912 56.287 0.044 0.000 0.809 75 K CB 0.591 33.114 32.500 0.038 0.000 1.121 75 K HN -0.067 nan 8.250 nan 0.000 0.425 76 D N 2.319 122.737 120.400 0.029 0.000 3.910 76 D HA -0.309 4.155 4.640 -0.294 0.000 0.153 76 D C 0.751 177.068 176.300 0.028 0.000 0.802 76 D CA 2.106 56.123 54.000 0.028 0.000 1.009 76 D CB -0.464 40.349 40.800 0.022 0.000 0.453 76 D HN 0.746 nan 8.370 nan 0.000 0.422 77 E N 0.456 120.671 120.200 0.024 0.000 2.150 77 E HA 0.069 4.242 4.350 -0.294 0.000 0.193 77 E C 2.117 178.720 176.600 0.004 0.000 0.985 77 E CA 1.330 57.752 56.400 0.036 0.000 0.814 77 E CB -0.559 29.161 29.700 0.032 0.000 0.752 77 E HN 0.505 nan 8.360 nan 0.000 0.466 78 G N 0.922 109.707 108.800 -0.026 0.000 2.446 78 G HA2 -0.362 3.421 3.960 -0.294 0.000 0.217 78 G HA3 -0.362 3.421 3.960 -0.294 0.000 0.217 78 G C 1.574 176.449 174.900 -0.041 0.000 1.168 78 G CA 0.925 45.990 45.100 -0.059 0.000 0.771 78 G HN 0.180 nan 8.290 nan 0.000 0.551 79 R N 0.391 120.877 120.500 -0.023 0.000 2.096 79 R HA -0.038 4.126 4.340 -0.294 0.000 0.235 79 R C 2.403 178.726 176.300 0.039 0.000 1.127 79 R CA 1.638 57.739 56.100 0.001 0.000 0.968 79 R CB -0.312 29.998 30.300 0.017 0.000 0.861 79 R HN 0.486 nan 8.270 nan 0.000 0.440 80 E N -0.331 119.893 120.200 0.042 0.000 2.051 80 E HA -0.177 3.997 4.350 -0.294 0.000 0.192 80 E C 1.858 178.505 176.600 0.079 0.000 0.991 80 E CA 1.162 57.599 56.400 0.061 0.000 0.799 80 E CB -0.064 29.698 29.700 0.102 0.000 0.748 80 E HN 0.487 nan 8.360 nan 0.000 0.449 81 A N 0.637 123.508 122.820 0.086 0.000 1.902 81 A HA -0.196 3.948 4.320 -0.294 0.000 0.217 81 A C 1.954 179.531 177.584 -0.013 0.000 1.181 81 A CA 1.199 53.262 52.037 0.044 0.000 0.623 81 A CB -0.759 18.103 19.000 -0.231 0.000 0.818 81 A HN 0.430 nan 8.150 nan 0.000 0.443 82 F N 0.618 120.472 119.950 -0.160 0.000 2.102 82 F HA -0.124 4.223 4.527 -0.300 0.000 0.298 82 F C 1.833 177.488 175.800 -0.241 0.000 1.105 82 F CA 1.757 59.628 58.000 -0.216 0.000 1.239 82 F CB -0.302 38.535 39.000 -0.272 0.000 0.991 82 F HN 0.129 nan 8.300 nan 0.000 0.474 83 L N 0.025 121.016 121.223 -0.387 0.000 2.201 83 L HA -0.160 4.003 4.340 -0.294 0.000 0.212 83 L C 2.391 178.994 176.870 -0.446 0.000 1.105 83 L CA 1.167 55.616 54.840 -0.651 0.000 0.775 83 L CB -0.657 40.889 42.059 -0.854 0.000 0.913 83 L HN 0.101 nan 8.230 nan 0.000 0.440 84 K N 0.803 121.087 120.400 -0.193 0.000 2.025 84 K HA -0.118 4.026 4.320 -0.294 0.000 0.207 84 K C 0.977 177.514 176.600 -0.105 0.000 1.049 84 K CA 0.834 57.100 56.287 -0.035 0.000 0.933 84 K CB -0.553 31.994 32.500 0.078 0.000 0.714 84 K HN -0.029 nan 8.250 nan 0.000 0.438 88 T N -0.577 113.945 114.554 -0.054 0.000 3.129 88 T HA 0.228 4.402 4.350 -0.294 0.000 0.267 88 T C 0.417 175.088 174.700 -0.048 0.000 1.018 88 T CA -0.135 61.938 62.100 -0.044 0.000 0.903 88 T CB 0.429 69.271 68.868 -0.044 0.000 1.067 88 T HN -0.172 nan 8.240 nan 0.000 0.549 89 T N 2.352 116.871 114.554 -0.059 0.000 2.829 89 T HA 0.288 4.462 4.350 -0.294 0.000 0.282 89 T C 0.346 175.033 174.700 -0.021 0.000 0.990 89 T CA -0.632 61.437 62.100 -0.053 0.000 1.028 89 T CB 1.636 70.451 68.868 -0.088 0.000 0.951 89 T HN 0.130 nan 8.240 nan 0.000 0.460 90 D N 1.876 122.264 120.400 -0.020 0.000 2.201 90 D HA 0.140 4.603 4.640 -0.294 0.000 0.209 90 D C 0.444 176.749 176.300 0.007 0.000 0.961 90 D CA 0.971 54.968 54.000 -0.003 0.000 0.861 90 D CB 0.660 41.451 40.800 -0.015 0.000 0.997 90 D HN 0.417 nan 8.370 nan 0.000 0.486 91 I N 0.367 120.917 120.570 -0.034 0.000 2.569 91 I HA 0.222 4.215 4.170 -0.294 0.000 0.290 91 I C -1.349 174.786 176.117 0.029 0.000 1.088 91 I CA -0.933 60.342 61.300 -0.041 0.000 1.047 91 I CB 2.712 40.580 38.000 -0.220 0.000 1.237 91 I HN -0.248 nan 8.210 nan 0.000 0.421 92 F N 7.851 127.741 119.950 -0.099 0.000 2.467 92 F HA 0.667 5.023 4.527 -0.284 0.000 0.336 92 F C -1.014 174.720 175.800 -0.111 0.000 1.123 92 F CA -0.989 56.961 58.000 -0.084 0.000 0.964 92 F CB 1.048 40.002 39.000 -0.078 0.000 1.136 92 F HN 0.183 nan 8.300 nan 0.000 0.447 93 I N 5.595 125.814 120.570 -0.586 0.000 2.378 93 I HA 0.356 4.349 4.170 -0.294 0.000 0.291 93 I C -1.242 174.339 176.117 -0.893 0.000 0.992 93 I CA -0.548 60.409 61.300 -0.572 0.000 1.154 93 I CB 1.717 39.590 38.000 -0.211 0.000 1.315 93 I HN 0.611 nan 8.210 nan 0.000 0.448 94 E N 6.017 125.687 120.200 -0.883 0.000 2.272 94 E HA 0.807 4.981 4.350 -0.294 0.000 0.269 94 E C -1.428 174.976 176.600 -0.326 0.000 0.877 94 E CA -0.925 55.060 56.400 -0.692 0.000 0.755 94 E CB 1.953 30.957 29.700 -1.159 0.000 1.192 94 E HN 0.536 nan 8.360 nan 0.000 0.422 95 A N 2.390 125.138 122.820 -0.120 0.000 2.303 95 A HA 0.787 4.931 4.320 -0.294 0.000 0.320 95 A C -0.341 177.276 177.584 0.055 0.000 1.192 95 A CA 0.004 52.019 52.037 -0.037 0.000 0.821 95 A CB 0.530 19.512 19.000 -0.030 0.000 1.188 95 A HN 1.118 nan 8.150 nan 0.000 0.492 96 S N 1.778 117.520 115.700 0.069 0.000 2.661 96 S HA 0.509 4.803 4.470 -0.294 0.000 0.268 96 S C -1.190 173.455 174.600 0.076 0.000 1.162 96 S CA -1.024 57.248 58.200 0.120 0.000 0.817 96 S CB 0.714 64.084 63.200 0.283 0.000 1.141 96 S HN 0.536 nan 8.310 nan 0.000 0.477 97 K N 1.959 122.399 120.400 0.068 0.000 2.220 97 K HA 0.492 4.636 4.320 -0.294 0.000 0.283 97 K C 1.068 177.714 176.600 0.077 0.000 1.098 97 K CA 0.406 56.725 56.287 0.053 0.000 0.928 97 K CB -0.075 32.440 32.500 0.025 0.000 1.214 97 K HN 1.142 nan 8.250 nan 0.000 0.442 98 G N 4.866 113.721 108.800 0.093 0.000 2.574 98 G HA2 -0.261 3.523 3.960 -0.294 0.000 0.282 98 G HA3 -0.261 3.523 3.960 -0.294 0.000 0.282 98 G C -2.102 172.853 174.900 0.093 0.000 1.257 98 G CA -0.624 44.530 45.100 0.090 0.000 0.956 98 G HN 0.520 nan 8.290 nan 0.000 0.560 99 P HA 0.394 nan 4.420 nan 0.000 0.220 99 P C 0.923 178.293 177.300 0.117 0.000 1.778 99 P CA 0.943 64.090 63.100 0.077 0.000 0.912 99 P CB 0.140 31.866 31.700 0.044 0.000 1.861 100 A N 0.041 122.957 122.820 0.159 0.000 1.933 100 A HA -0.178 3.966 4.320 -0.294 0.000 0.218 100 A C 1.718 179.380 177.584 0.131 0.000 1.175 100 A CA 1.196 53.302 52.037 0.116 0.000 0.628 100 A CB -1.395 17.679 19.000 0.124 0.000 0.814 100 A HN 0.140 nan 8.150 nan 0.000 0.444 101 F N 0.245 120.259 119.950 0.106 0.000 2.102 101 F HA -0.117 4.234 4.527 -0.295 0.000 0.298 101 F C 2.826 178.697 175.800 0.119 0.000 1.105 101 F CA 0.876 58.991 58.000 0.191 0.000 1.239 101 F CB -0.806 38.389 39.000 0.324 0.000 0.991 101 F HN 0.260 nan 8.300 nan 0.000 0.474 102 A N -0.006 122.976 122.820 0.269 0.000 1.908 102 A HA -0.221 3.922 4.320 -0.294 0.000 0.218 102 A C 2.343 179.963 177.584 0.060 0.000 1.181 102 A CA 1.706 53.828 52.037 0.142 0.000 0.627 102 A CB -0.703 18.357 19.000 0.100 0.000 0.818 102 A HN 0.327 nan 8.150 nan 0.000 0.445 103 R N -1.051 119.461 120.500 0.020 0.000 2.120 103 R HA -0.052 4.112 4.340 -0.294 0.000 0.234 103 R C 1.344 177.583 176.300 -0.100 0.000 1.123 103 R CA 1.057 57.134 56.100 -0.039 0.000 0.975 103 R CB -0.152 30.113 30.300 -0.059 0.000 0.866 103 R HN 0.284 nan 8.270 nan 0.000 0.446 104 R N -0.410 119.980 120.500 -0.184 0.000 2.356 104 R HA 0.125 4.288 4.340 -0.294 0.000 0.234 104 R C 1.036 177.286 176.300 -0.083 0.000 0.929 104 R CA 0.652 56.567 56.100 -0.307 0.000 1.084 104 R CB 0.567 30.305 30.300 -0.938 0.000 1.105 104 R HN 0.497 nan 8.270 nan 0.000 0.515 105 G N 0.920 109.725 108.800 0.009 0.000 2.213 105 G HA2 -0.235 3.549 3.960 -0.294 0.000 0.236 105 G HA3 -0.235 3.549 3.960 -0.294 0.000 0.236 105 G C 0.313 175.292 174.900 0.131 0.000 0.991 105 G CA -0.288 44.853 45.100 0.069 0.000 0.629 105 G HN 0.313 nan 8.290 nan 0.000 0.517 106 I N 3.692 124.381 120.570 0.198 0.000 2.224 106 I HA 0.243 4.236 4.170 -0.294 0.000 0.293 106 I C 1.339 177.623 176.117 0.279 0.000 1.155 106 I CA 0.277 61.741 61.300 0.273 0.000 1.297 106 I CB -0.108 38.132 38.000 0.400 0.000 1.487 106 I HN 0.322 nan 8.210 nan 0.000 0.564 107 T N -1.106 113.551 114.554 0.171 0.000 2.816 107 T HA 0.139 4.313 4.350 -0.294 0.000 0.282 107 T C 0.986 175.708 174.700 0.035 0.000 0.993 107 T CA -0.639 61.531 62.100 0.117 0.000 0.994 107 T CB 1.577 70.494 68.868 0.082 0.000 1.025 107 T HN 0.297 nan 8.240 nan 0.000 0.529 108 D N 0.580 120.931 120.400 -0.083 0.000 2.149 108 D HA -0.086 4.377 4.640 -0.294 0.000 0.198 108 D C 1.957 178.002 176.300 -0.425 0.000 0.990 108 D CA 1.327 55.053 54.000 -0.457 0.000 0.839 108 D CB -0.201 40.187 40.800 -0.686 0.000 0.948 108 D HN 0.697 nan 8.370 nan 0.000 0.460 109 E N 0.061 120.238 120.200 -0.038 0.000 2.077 109 E HA -0.094 4.080 4.350 -0.294 0.000 0.193 109 E C 2.306 179.008 176.600 0.170 0.000 0.989 109 E CA 0.271 56.787 56.400 0.194 0.000 0.800 109 E CB -0.302 29.507 29.700 0.183 0.000 0.746 109 E HN 0.103 nan 8.360 nan 0.000 0.452 110 V N 0.677 120.660 119.914 0.116 0.000 2.358 110 V HA -0.230 3.713 4.120 -0.294 0.000 0.246 110 V C 2.207 178.401 176.094 0.168 0.000 1.047 110 V CA 1.443 63.837 62.300 0.156 0.000 1.035 110 V CB -0.453 31.456 31.823 0.143 0.000 0.658 110 V HN 0.242 nan 8.190 nan 0.000 0.452 111 L N -1.526 119.722 121.223 0.041 0.000 2.042 111 L HA -0.197 3.967 4.340 -0.294 0.000 0.210 111 L C 2.504 179.438 176.870 0.107 0.000 1.076 111 L CA 1.674 56.502 54.840 -0.018 0.000 0.749 111 L CB -0.545 41.410 42.059 -0.173 0.000 0.893 111 L HN 0.422 nan 8.230 nan 0.000 0.432 112 W N 0.382 121.747 121.300 0.109 0.000 2.467 112 W HA -0.065 4.419 4.660 -0.293 0.000 0.275 112 W C 2.539 179.091 176.519 0.055 0.000 1.239 112 W CA 0.451 57.841 57.345 0.075 0.000 1.266 112 W CB -0.670 28.831 29.460 0.068 0.000 1.112 112 W HN 0.333 nan 8.180 nan 0.000 0.576 113 Q N -1.110 118.854 119.800 0.275 0.000 2.170 113 Q HA -0.183 3.981 4.340 -0.294 0.000 0.203 113 Q C 1.883 177.878 176.000 -0.008 0.000 0.976 113 Q CA 1.276 57.149 55.803 0.117 0.000 0.858 113 Q CB -0.286 28.512 28.738 0.100 0.000 0.907 113 Q HN 0.422 nan 8.270 nan 0.000 0.433 114 H N -1.052 118.053 119.070 0.059 0.000 2.465 114 H HA 0.099 4.479 4.556 -0.293 0.000 0.289 114 H C 0.417 175.755 175.328 0.017 0.000 1.022 114 H CA 0.646 56.700 56.048 0.010 0.000 1.340 114 H CB 0.581 30.316 29.762 -0.045 0.000 1.437 114 H HN 0.070 nan 8.280 nan 0.000 0.539 115 N N 0.097 118.898 118.700 0.168 0.000 2.594 115 N HA 0.083 4.646 4.740 -0.294 0.000 0.280 115 N C -2.417 173.228 175.510 0.225 0.000 1.156 115 N CA -1.769 51.363 53.050 0.136 0.000 0.831 115 N CB 1.553 40.096 38.487 0.093 0.000 1.379 115 N HN -0.140 nan 8.380 nan 0.000 0.536 116 P HA 0.011 nan 4.420 nan 0.000 0.230 116 P C 0.264 177.554 177.300 -0.017 0.000 1.158 116 P CA 0.940 64.077 63.100 0.061 0.000 0.769 116 P CB 0.376 32.062 31.700 -0.025 0.000 0.807 117 K N -0.923 119.509 120.400 0.053 0.000 2.444 117 K HA 0.089 4.232 4.320 -0.294 0.000 0.193 117 K C 0.619 177.302 176.600 0.138 0.000 1.024 117 K CA -0.410 55.902 56.287 0.042 0.000 1.077 117 K CB -0.228 32.285 32.500 0.022 0.000 0.833 117 K HN 0.072 nan 8.250 nan 0.000 0.517 118 L N 1.924 123.310 121.223 0.273 0.000 2.499 118 L HA -0.014 4.149 4.340 -0.294 0.000 0.273 118 L C -0.387 176.696 176.870 0.355 0.000 1.195 118 L CA 0.343 55.352 54.840 0.281 0.000 0.882 118 L CB 0.659 42.874 42.059 0.259 0.000 1.133 118 L HN -0.199 nan 8.230 nan 0.000 0.483 119 V N 7.487 127.531 119.914 0.217 0.000 2.432 119 V HA 0.295 4.238 4.120 -0.294 0.000 0.271 119 V C 0.328 176.516 176.094 0.157 0.000 1.046 119 V CA -0.180 62.240 62.300 0.201 0.000 0.945 119 V CB 0.827 32.730 31.823 0.132 0.000 0.992 119 V HN 0.553 nan 8.190 nan 0.000 0.471 120 I N 4.675 125.339 120.570 0.157 0.000 2.382 120 I HA 0.638 4.631 4.170 -0.294 0.000 0.286 120 I C 0.269 176.362 176.117 -0.039 0.000 1.002 120 I CA -0.425 60.886 61.300 0.019 0.000 1.135 120 I CB 1.676 39.660 38.000 -0.028 0.000 1.288 120 I HN 0.621 nan 8.210 nan 0.000 0.448 121 A N 6.293 129.006 122.820 -0.177 0.000 2.258 121 A HA 0.515 4.659 4.320 -0.294 0.000 0.316 121 A C -0.661 176.750 177.584 -0.288 0.000 1.279 121 A CA -0.478 51.482 52.037 -0.127 0.000 0.876 121 A CB 0.147 19.104 19.000 -0.072 0.000 1.170 121 A HN 0.685 nan 8.150 nan 0.000 0.520 122 H N 2.982 121.992 119.070 -0.100 0.000 2.597 122 H HA 0.297 4.679 4.556 -0.291 0.000 0.303 122 H C -1.042 174.237 175.328 -0.081 0.000 1.057 122 H CA -0.082 55.894 56.048 -0.120 0.000 1.261 122 H CB 1.550 31.273 29.762 -0.064 0.000 1.397 122 H HN 0.581 nan 8.280 nan 0.000 0.461 123 L N 3.812 125.027 121.223 -0.014 0.000 2.272 123 L HA 0.266 4.429 4.340 -0.294 0.000 0.289 123 L C -0.101 176.762 176.870 -0.013 0.000 1.032 123 L CA -0.257 54.569 54.840 -0.023 0.000 0.810 123 L CB 0.616 42.640 42.059 -0.059 0.000 1.205 123 L HN 0.612 nan 8.230 nan 0.000 0.422 124 S N 1.746 117.438 115.700 -0.013 0.000 2.661 124 S HA 0.535 4.828 4.470 -0.294 0.000 0.285 124 S C 0.650 175.206 174.600 -0.073 0.000 1.138 124 S CA -0.199 57.992 58.200 -0.015 0.000 0.855 124 S CB 1.435 64.661 63.200 0.044 0.000 1.136 124 S HN 0.612 nan 8.310 nan 0.000 0.484 125 G N -0.171 108.562 108.800 -0.111 0.000 2.408 125 G HA2 0.077 3.861 3.960 -0.294 0.000 0.217 125 G HA3 0.077 3.861 3.960 -0.294 0.000 0.217 125 G C 0.389 174.987 174.900 -0.503 0.000 1.150 125 G CA 0.536 45.421 45.100 -0.358 0.000 0.776 125 G HN 0.608 nan 8.290 nan 0.000 0.542 126 F N 0.097 120.081 119.950 0.057 0.000 2.746 126 F HA 0.470 4.823 4.527 -0.290 0.000 0.320 126 F C 1.162 177.040 175.800 0.130 0.000 1.097 126 F CA 0.143 58.225 58.000 0.137 0.000 1.195 126 F CB 1.159 40.133 39.000 -0.044 0.000 1.056 126 F HN 0.413 nan 8.300 nan 0.000 0.562 127 G N 0.416 109.309 108.800 0.154 0.000 2.541 127 G HA2 -0.121 3.662 3.960 -0.294 0.000 0.686 127 G HA3 -0.121 3.662 3.960 -0.294 0.000 0.686 127 G C -0.067 174.864 174.900 0.052 0.000 1.286 127 G CA -0.688 44.438 45.100 0.045 0.000 0.894 127 G HN -0.105 nan 8.290 nan 0.000 0.575 128 Q N -1.029 118.799 119.800 0.047 0.000 2.424 128 Q HA 0.178 4.342 4.340 -0.294 0.000 0.204 128 Q C 0.670 176.770 176.000 0.166 0.000 0.933 128 Q CA 1.694 57.541 55.803 0.073 0.000 0.929 128 Q CB 0.308 29.058 28.738 0.019 0.000 1.037 128 Q HN 0.859 nan 8.270 nan 0.000 0.511 129 Y N -3.484 116.849 120.300 0.054 0.000 2.625 129 Y HA 0.699 5.072 4.550 -0.294 0.000 0.338 129 Y C 0.141 176.099 175.900 0.097 0.000 1.123 129 Y CA -0.526 57.611 58.100 0.061 0.000 1.046 129 Y CB 0.942 39.429 38.460 0.045 0.000 1.299 129 Y HN -0.032 nan 8.280 nan 0.000 0.464 130 G N 0.582 109.443 108.800 0.102 0.000 2.553 130 G HA2 0.350 4.134 3.960 -0.294 0.000 0.106 130 G HA3 0.350 4.134 3.960 -0.294 0.000 0.106 130 G C -0.798 174.174 174.900 0.120 0.000 1.126 130 G CA -0.180 44.940 45.100 0.034 0.000 1.075 130 G HN 1.262 nan 8.290 nan 0.000 0.472 131 T N -1.023 113.595 114.554 0.108 0.000 2.927 131 T HA 0.621 4.795 4.350 -0.294 0.000 0.281 131 T C 0.757 175.490 174.700 0.055 0.000 0.998 131 T CA 0.286 62.447 62.100 0.102 0.000 1.019 131 T CB 2.138 71.096 68.868 0.151 0.000 1.061 131 T HN 0.345 nan 8.240 nan 0.000 0.518 132 E N 0.257 120.469 120.200 0.020 0.000 2.208 132 E HA -0.119 4.054 4.350 -0.294 0.000 0.193 132 E C 1.821 178.363 176.600 -0.097 0.000 0.988 132 E CA 0.836 57.221 56.400 -0.025 0.000 0.828 132 E CB -0.075 29.611 29.700 -0.023 0.000 0.763 132 E HN 0.908 nan 8.360 nan 0.000 0.478 133 E N -0.344 119.771 120.200 -0.143 0.000 2.106 133 E HA -0.175 3.998 4.350 -0.294 0.000 0.192 133 E C 1.058 177.324 176.600 -0.558 0.000 0.984 133 E CA 1.030 57.212 56.400 -0.362 0.000 0.806 133 E CB 0.124 29.531 29.700 -0.489 0.000 0.750 133 E HN 0.283 nan 8.360 nan 0.000 0.458 134 Y N -1.258 118.870 120.300 -0.286 0.000 2.535 134 Y HA 0.143 4.516 4.550 -0.295 0.000 0.264 134 Y C 2.375 177.963 175.900 -0.520 0.000 1.087 134 Y CA 0.572 58.316 58.100 -0.593 0.000 1.285 134 Y CB 0.144 38.208 38.460 -0.659 0.000 1.200 134 Y HN -0.045 nan 8.280 nan 0.000 0.514 135 T N 0.536 115.052 114.554 -0.063 0.000 2.759 135 T HA -0.145 4.029 4.350 -0.294 0.000 0.269 135 T C 1.258 175.978 174.700 0.033 0.000 1.042 135 T CA 1.590 63.708 62.100 0.031 0.000 1.140 135 T CB -0.239 68.660 68.868 0.051 0.000 0.864 135 T HN 0.293 nan 8.240 nan 0.000 0.455 136 N N 0.882 119.562 118.700 -0.034 0.000 2.235 136 N HA 0.228 4.792 4.740 -0.294 0.000 0.209 136 N C -0.155 175.337 175.510 -0.031 0.000 1.122 136 N CA -0.008 53.033 53.050 -0.015 0.000 0.845 136 N CB 0.219 38.688 38.487 -0.028 0.000 1.004 136 N HN 0.400 nan 8.380 nan 0.000 0.499 137 L N 2.434 123.614 121.223 -0.073 0.000 2.439 137 L HA 0.242 4.405 4.340 -0.294 0.000 0.269 137 L C -1.808 175.126 176.870 0.107 0.000 1.179 137 L CA -1.409 53.397 54.840 -0.057 0.000 0.828 137 L CB 0.259 42.154 42.059 -0.273 0.000 1.106 137 L HN -0.139 nan 8.230 nan 0.000 0.467 138 P HA 0.269 nan 4.420 nan 0.000 0.275 138 P C -1.236 176.096 177.300 0.054 0.000 1.227 138 P CA -0.310 62.802 63.100 0.019 0.000 0.781 138 P CB 1.427 33.137 31.700 0.017 0.000 0.906 139 A N 2.925 125.668 122.820 -0.129 0.000 2.435 139 A HA 0.778 4.922 4.320 -0.294 0.000 0.304 139 A C -1.574 175.736 177.584 -0.456 0.000 1.064 139 A CA -0.521 51.421 52.037 -0.158 0.000 0.727 139 A CB 1.178 20.048 19.000 -0.217 0.000 1.284 139 A HN 0.461 nan 8.150 nan 0.000 0.415 140 Y N -0.290 119.997 120.300 -0.021 0.000 2.665 140 Y HA 0.344 4.712 4.550 -0.302 0.000 0.336 140 Y C 1.546 177.432 175.900 -0.023 0.000 1.085 140 Y CA -0.169 57.910 58.100 -0.035 0.000 1.096 140 Y CB 1.368 39.812 38.460 -0.026 0.000 1.301 140 Y HN 0.902 nan 8.280 nan 0.000 0.493 141 N N 0.107 118.904 118.700 0.161 0.000 2.073 141 N HA -0.311 4.253 4.740 -0.294 0.000 0.199 141 N C 1.511 177.115 175.510 0.157 0.000 1.023 141 N CA 3.315 56.444 53.050 0.132 0.000 0.880 141 N CB -0.404 38.188 38.487 0.176 0.000 1.052 141 N HN 0.821 nan 8.380 nan 0.000 0.449 142 T N -2.162 112.509 114.554 0.195 0.000 2.821 142 T HA -0.062 4.112 4.350 -0.294 0.000 0.267 142 T C 1.980 176.780 174.700 0.167 0.000 1.046 142 T CA 1.260 63.469 62.100 0.183 0.000 1.139 142 T CB -0.542 68.430 68.868 0.173 0.000 0.871 142 T HN 0.177 nan 8.240 nan 0.000 0.454 143 I N 2.724 123.393 120.570 0.164 0.000 2.163 143 I HA -0.033 3.961 4.170 -0.294 0.000 0.243 143 I C 3.038 179.223 176.117 0.113 0.000 1.085 143 I CA 1.224 62.615 61.300 0.152 0.000 1.347 143 I CB -0.938 37.149 38.000 0.146 0.000 1.044 143 I HN 0.353 nan 8.210 nan 0.000 0.408 144 A N -0.595 122.250 122.820 0.042 0.000 1.933 144 A HA -0.234 3.910 4.320 -0.294 0.000 0.218 144 A C 2.265 179.928 177.584 0.131 0.000 1.175 144 A CA 1.470 53.527 52.037 0.034 0.000 0.628 144 A CB -0.566 18.417 19.000 -0.028 0.000 0.814 144 A HN 0.521 nan 8.150 nan 0.000 0.444 145 Q N -0.773 119.113 119.800 0.144 0.000 2.079 145 Q HA -0.081 4.083 4.340 -0.294 0.000 0.200 145 Q C 2.484 178.613 176.000 0.214 0.000 0.974 145 Q CA 1.248 57.169 55.803 0.197 0.000 0.840 145 Q CB -0.341 28.532 28.738 0.226 0.000 0.898 145 Q HN 0.682 nan 8.270 nan 0.000 0.430 146 A N 0.425 123.365 122.820 0.201 0.000 1.902 146 A HA -0.178 3.966 4.320 -0.294 0.000 0.217 146 A C 1.770 179.479 177.584 0.208 0.000 1.181 146 A CA 1.105 53.256 52.037 0.190 0.000 0.623 146 A CB -0.678 18.440 19.000 0.197 0.000 0.818 146 A HN 0.400 nan 8.150 nan 0.000 0.443 147 F N 1.245 121.243 119.950 0.080 0.000 2.558 147 F HA -0.025 4.326 4.527 -0.294 0.000 0.298 147 F C 2.340 178.172 175.800 0.054 0.000 1.119 147 F CA 1.413 59.440 58.000 0.045 0.000 1.451 147 F CB 0.140 39.155 39.000 0.026 0.000 1.091 147 F HN 0.287 nan 8.300 nan 0.000 0.563 148 S N -1.141 114.679 115.700 0.200 0.000 2.556 148 S HA 0.298 4.591 4.470 -0.294 0.000 0.216 148 S C 1.713 176.391 174.600 0.131 0.000 0.970 148 S CA 0.302 58.615 58.200 0.189 0.000 0.912 148 S CB -0.163 63.165 63.200 0.213 0.000 0.790 148 S HN 0.596 nan 8.310 nan 0.000 0.504 149 G N 0.463 109.312 108.800 0.083 0.000 2.155 149 G HA2 -0.387 3.396 3.960 -0.294 0.000 0.257 149 G HA3 -0.387 3.396 3.960 -0.294 0.000 0.257 149 G C 0.274 175.235 174.900 0.102 0.000 0.983 149 G CA 0.588 45.720 45.100 0.052 0.000 0.676 149 G HN 0.574 nan 8.290 nan 0.000 0.528 150 Y N -0.080 120.240 120.300 0.033 0.000 2.243 150 Y HA 0.341 4.718 4.550 -0.288 0.000 0.293 150 Y C 2.702 178.629 175.900 0.045 0.000 1.124 150 Y CA 1.819 59.943 58.100 0.040 0.000 1.159 150 Y CB -0.228 38.263 38.460 0.052 0.000 1.008 150 Y HN 0.280 nan 8.280 nan 0.000 0.527 151 L N -0.611 120.731 121.223 0.198 0.000 2.042 151 L HA -0.223 3.941 4.340 -0.294 0.000 0.210 151 L C 2.189 179.074 176.870 0.025 0.000 1.076 151 L CA 1.436 56.347 54.840 0.119 0.000 0.749 151 L CB -0.408 41.731 42.059 0.133 0.000 0.893 151 L HN 0.298 nan 8.230 nan 0.000 0.432 152 I N -0.284 120.289 120.570 0.005 0.000 2.567 152 I HA -0.288 3.705 4.170 -0.294 0.000 0.257 152 I C 2.184 178.262 176.117 -0.066 0.000 1.184 152 I CA 1.474 62.755 61.300 -0.031 0.000 1.451 152 I CB -0.184 37.791 38.000 -0.041 0.000 1.089 152 I HN 0.377 nan 8.210 nan 0.000 0.441 153 Q N -0.313 119.426 119.800 -0.102 0.000 2.408 153 Q HA 0.108 4.271 4.340 -0.294 0.000 0.205 153 Q C 0.268 176.184 176.000 -0.141 0.000 0.919 153 Q CA 0.084 55.806 55.803 -0.135 0.000 0.932 153 Q CB 0.063 28.687 28.738 -0.190 0.000 1.058 153 Q HN 0.510 nan 8.270 nan 0.000 0.517 154 N N 0.213 118.840 118.700 -0.121 0.000 2.472 154 N HA 0.433 4.996 4.740 -0.294 0.000 0.289 154 N C 0.193 175.678 175.510 -0.043 0.000 1.156 154 N CA 0.704 53.706 53.050 -0.079 0.000 0.940 154 N CB 1.758 40.221 38.487 -0.041 0.000 1.200 154 N HN 0.199 nan 8.380 nan 0.000 0.511 155 G N 0.928 109.706 108.800 -0.036 0.000 2.500 155 G HA2 -0.193 3.590 3.960 -0.294 0.000 0.209 155 G HA3 -0.193 3.590 3.960 -0.294 0.000 0.209 155 G C -1.159 173.715 174.900 -0.042 0.000 1.283 155 G CA -0.623 44.456 45.100 -0.035 0.000 0.960 155 G HN 0.549 nan 8.290 nan 0.000 0.528 156 D N -1.112 119.264 120.400 -0.040 0.000 2.387 156 D HA 0.550 5.013 4.640 -0.294 0.000 0.255 156 D C 2.080 178.356 176.300 -0.040 0.000 1.081 156 D CA 0.064 54.040 54.000 -0.041 0.000 0.994 156 D CB 1.698 42.476 40.800 -0.037 0.000 1.127 156 D HN 0.361 nan 8.370 nan 0.000 0.513 157 V N 1.162 121.052 119.914 -0.040 0.000 2.277 157 V HA -0.242 3.701 4.120 -0.294 0.000 0.253 157 V C 1.201 177.275 176.094 -0.035 0.000 1.067 157 V CA 1.964 64.240 62.300 -0.040 0.000 1.047 157 V CB -0.257 31.544 31.823 -0.036 0.000 0.649 157 V HN 0.570 nan 8.190 nan 0.000 0.447 158 D N -1.265 119.118 120.400 -0.030 0.000 2.395 158 D HA 0.175 4.639 4.640 -0.294 0.000 0.213 158 D C 0.646 176.932 176.300 -0.023 0.000 1.110 158 D CA 0.156 54.141 54.000 -0.025 0.000 0.835 158 D CB 0.786 41.573 40.800 -0.021 0.000 0.965 158 D HN 0.412 nan 8.370 nan 0.000 0.505 159 Q N 1.499 121.283 119.800 -0.026 0.000 2.589 159 Q HA 0.256 4.420 4.340 -0.294 0.000 0.245 159 Q C -2.746 173.239 176.000 -0.024 0.000 0.931 159 Q CA -1.698 54.091 55.803 -0.023 0.000 0.730 159 Q CB 2.238 30.961 28.738 -0.025 0.000 1.315 159 Q HN -0.149 nan 8.270 nan 0.000 0.469 163 A N 1.092 124.049 122.820 0.229 0.000 2.425 163 A HA 0.623 4.766 4.320 -0.294 0.000 0.242 163 A C -0.746 176.969 177.584 0.218 0.000 1.077 163 A CA 0.296 52.472 52.037 0.231 0.000 0.781 163 A CB 0.064 19.277 19.000 0.355 0.000 1.020 163 A HN 0.490 nan 8.150 nan 0.000 0.494 164 F N 1.966 121.895 119.950 -0.035 0.000 2.613 164 F HA 0.653 5.012 4.527 -0.280 0.000 0.310 164 F C -2.311 173.385 175.800 -0.174 0.000 1.085 164 F CA -1.807 56.096 58.000 -0.161 0.000 0.945 164 F CB 2.258 41.154 39.000 -0.174 0.000 1.298 164 F HN 0.466 nan 8.300 nan 0.000 0.455 165 P HA 0.316 nan 4.420 nan 0.000 0.297 165 P C -1.502 175.282 177.300 -0.860 0.000 1.331 165 P CA -0.088 61.908 63.100 -1.838 0.000 0.803 165 P CB 0.425 31.159 31.700 -1.610 0.000 0.929 166 Y N 0.237 120.341 120.300 -0.327 0.000 3.491 166 Y HA -0.272 4.100 4.550 -0.296 0.000 0.215 166 Y C 1.720 177.612 175.900 -0.014 0.000 1.219 166 Y CA 0.921 58.948 58.100 -0.121 0.000 1.485 166 Y CB -3.249 35.105 38.460 -0.176 0.000 1.450 166 Y HN 0.321 nan 8.280 nan 0.000 0.603 167 T N -1.001 113.600 114.554 0.077 0.000 2.653 167 T HA -0.295 3.878 4.350 -0.294 0.000 0.268 167 T C 2.076 176.849 174.700 0.121 0.000 1.035 167 T CA 2.079 64.231 62.100 0.086 0.000 1.154 167 T CB -0.302 68.632 68.868 0.110 0.000 0.862 167 T HN 0.725 nan 8.240 nan 0.000 0.441 168 A N 1.487 124.373 122.820 0.109 0.000 2.015 168 A HA -0.106 4.037 4.320 -0.294 0.000 0.219 168 A C 2.081 179.681 177.584 0.026 0.000 1.163 168 A CA 1.487 53.575 52.037 0.086 0.000 0.646 168 A CB -0.460 18.557 19.000 0.027 0.000 0.806 168 A HN 0.344 nan 8.150 nan 0.000 0.448 169 D N -1.144 119.216 120.400 -0.067 0.000 2.117 169 D HA -0.125 4.339 4.640 -0.294 0.000 0.198 169 D C 1.546 177.637 176.300 -0.348 0.000 0.982 169 D CA 1.335 55.193 54.000 -0.238 0.000 0.828 169 D CB -0.343 40.219 40.800 -0.397 0.000 0.967 169 D HN 0.610 nan 8.370 nan 0.000 0.464 170 Y N -0.367 119.779 120.300 -0.257 0.000 2.263 170 Y HA -0.018 4.349 4.550 -0.304 0.000 0.292 170 Y C 2.276 178.049 175.900 -0.210 0.000 1.130 170 Y CA 0.510 58.317 58.100 -0.488 0.000 1.179 170 Y CB -0.653 37.395 38.460 -0.687 0.000 0.998 170 Y HN -0.050 nan 8.280 nan 0.000 0.532 171 F N -0.443 119.511 119.950 0.007 0.000 2.134 171 F HA -0.270 4.083 4.527 -0.290 0.000 0.299 171 F C 2.472 178.270 175.800 -0.003 0.000 1.097 171 F CA 1.469 59.467 58.000 -0.003 0.000 1.264 171 F CB -0.311 38.646 39.000 -0.072 0.000 1.001 171 F HN -0.086 nan 8.300 nan 0.000 0.479 172 S N -0.268 115.525 115.700 0.155 0.000 2.368 172 S HA -0.108 4.185 4.470 -0.294 0.000 0.224 172 S C 2.350 176.990 174.600 0.066 0.000 1.029 172 S CA 1.092 59.329 58.200 0.063 0.000 0.988 172 S CB -0.978 62.217 63.200 -0.009 0.000 0.838 172 S HN 0.510 nan 8.310 nan 0.000 0.462 173 G N 1.707 110.561 108.800 0.089 0.000 2.418 173 G HA2 -0.161 3.623 3.960 -0.294 0.000 0.217 173 G HA3 -0.161 3.623 3.960 -0.294 0.000 0.217 173 G C 1.395 176.402 174.900 0.177 0.000 1.158 173 G CA 0.806 45.999 45.100 0.155 0.000 0.771 173 G HN 0.398 nan 8.290 nan 0.000 0.545 174 L N 0.924 122.315 121.223 0.279 0.000 2.056 174 L HA 0.022 4.185 4.340 -0.294 0.000 0.207 174 L C 2.923 179.854 176.870 0.102 0.000 1.078 174 L CA 2.404 57.359 54.840 0.191 0.000 0.749 174 L CB -0.947 41.277 42.059 0.275 0.000 0.901 174 L HN 0.175 nan 8.230 nan 0.000 0.433 175 T N -0.136 114.491 114.554 0.123 0.000 2.720 175 T HA -0.201 3.972 4.350 -0.294 0.000 0.268 175 T C 1.910 176.644 174.700 0.057 0.000 1.037 175 T CA 1.412 63.563 62.100 0.085 0.000 1.144 175 T CB -0.520 68.390 68.868 0.071 0.000 0.864 175 T HN 0.538 nan 8.240 nan 0.000 0.444 176 A N 1.216 124.065 122.820 0.048 0.000 1.908 176 A HA -0.150 3.994 4.320 -0.294 0.000 0.218 176 A C 2.559 180.186 177.584 0.071 0.000 1.181 176 A CA 2.191 54.254 52.037 0.043 0.000 0.627 176 A CB -1.256 17.753 19.000 0.016 0.000 0.818 176 A HN 0.490 nan 8.150 nan 0.000 0.445 177 T N -0.014 114.554 114.554 0.025 0.000 2.708 177 T HA -0.127 4.046 4.350 -0.294 0.000 0.266 177 T C 2.038 176.726 174.700 -0.021 0.000 1.037 177 T CA 1.968 64.034 62.100 -0.057 0.000 1.146 177 T CB -0.658 67.995 68.868 -0.359 0.000 0.865 177 T HN 0.607 nan 8.240 nan 0.000 0.435 178 T N 2.276 116.833 114.554 0.005 0.000 2.652 178 T HA -0.084 4.089 4.350 -0.294 0.000 0.267 178 T C 2.420 177.165 174.700 0.075 0.000 1.039 178 T CA 1.311 63.438 62.100 0.046 0.000 1.153 178 T CB -0.664 68.239 68.868 0.058 0.000 0.863 178 T HN 0.439 nan 8.240 nan 0.000 0.428 179 A N 1.414 124.281 122.820 0.079 0.000 1.930 179 A HA 0.230 4.374 4.320 -0.294 0.000 0.217 179 A C 2.660 180.315 177.584 0.118 0.000 1.175 179 A CA 1.745 53.835 52.037 0.088 0.000 0.627 179 A CB -1.098 17.947 19.000 0.075 0.000 0.815 179 A HN 0.520 nan 8.150 nan 0.000 0.443 180 A N -0.260 122.649 122.820 0.148 0.000 1.902 180 A HA -0.025 4.118 4.320 -0.294 0.000 0.217 180 A C 2.160 179.877 177.584 0.221 0.000 1.181 180 A CA 1.450 53.602 52.037 0.191 0.000 0.623 180 A CB -0.573 18.578 19.000 0.253 0.000 0.818 180 A HN 0.464 nan 8.150 nan 0.000 0.443 181 L N -0.841 120.523 121.223 0.235 0.000 2.046 181 L HA -0.190 3.973 4.340 -0.294 0.000 0.208 181 L C 3.096 180.067 176.870 0.168 0.000 1.077 181 L CA 1.049 56.016 54.840 0.211 0.000 0.747 181 L CB -0.477 41.677 42.059 0.157 0.000 0.896 181 L HN 0.444 nan 8.230 nan 0.000 0.432 182 A N -0.112 122.789 122.820 0.134 0.000 1.898 182 A HA -0.152 3.991 4.320 -0.294 0.000 0.216 182 A C 2.522 180.203 177.584 0.162 0.000 1.181 182 A CA 1.626 53.737 52.037 0.124 0.000 0.620 182 A CB -0.701 18.351 19.000 0.086 0.000 0.819 182 A HN 0.395 nan 8.150 nan 0.000 0.442 183 A N -0.491 122.415 122.820 0.143 0.000 1.902 183 A HA -0.059 4.084 4.320 -0.294 0.000 0.217 183 A C 2.121 179.783 177.584 0.130 0.000 1.181 183 A CA 1.743 53.860 52.037 0.134 0.000 0.623 183 A CB -0.621 18.459 19.000 0.134 0.000 0.818 183 A HN 0.663 nan 8.150 nan 0.000 0.443 184 L N -0.661 120.648 121.223 0.144 0.000 2.046 184 L HA -0.187 3.976 4.340 -0.294 0.000 0.208 184 L C 2.329 179.267 176.870 0.114 0.000 1.077 184 L CA 2.849 57.763 54.840 0.124 0.000 0.747 184 L CB -0.891 41.254 42.059 0.143 0.000 0.896 184 L HN 0.650 nan 8.230 nan 0.000 0.432 185 H N -0.507 118.600 119.070 0.062 0.000 2.353 185 H HA -0.244 4.135 4.556 -0.295 0.000 0.298 185 H C 2.209 177.556 175.328 0.033 0.000 1.103 185 H CA 2.379 58.454 56.048 0.045 0.000 1.293 185 H CB 0.032 29.821 29.762 0.045 0.000 1.372 185 H HN 0.246 nan 8.280 nan 0.000 0.501 186 K N -0.130 120.275 120.400 0.008 0.000 2.155 186 K HA -0.018 4.125 4.320 -0.294 0.000 0.203 186 K C 2.087 178.645 176.600 -0.070 0.000 1.052 186 K CA 1.078 57.335 56.287 -0.050 0.000 0.948 186 K CB -0.366 32.160 32.500 0.044 0.000 0.728 186 K HN 0.249 nan 8.250 nan 0.000 0.448 187 V N 1.499 121.393 119.914 -0.032 0.000 2.407 187 V HA -0.235 3.708 4.120 -0.294 0.000 0.248 187 V C 2.326 178.385 176.094 -0.060 0.000 1.055 187 V CA 1.644 63.925 62.300 -0.032 0.000 1.049 187 V CB -0.505 31.320 31.823 0.004 0.000 0.662 187 V HN 0.295 nan 8.190 nan 0.000 0.455 188 R N 0.175 120.623 120.500 -0.087 0.000 2.105 188 R HA -0.188 3.975 4.340 -0.294 0.000 0.239 188 R C 2.186 178.423 176.300 -0.104 0.000 1.135 188 R CA 1.639 57.681 56.100 -0.097 0.000 0.967 188 R CB -0.403 29.823 30.300 -0.123 0.000 0.861 188 R HN 0.628 nan 8.270 nan 0.000 0.442 189 E N -0.687 119.433 120.200 -0.134 0.000 2.033 189 E HA -0.081 4.093 4.350 -0.294 0.000 0.189 189 E C 1.850 178.409 176.600 -0.070 0.000 0.979 189 E CA 1.750 58.090 56.400 -0.100 0.000 0.802 189 E CB -0.076 29.559 29.700 -0.108 0.000 0.763 189 E HN 0.436 nan 8.360 nan 0.000 0.449 190 T N -2.959 111.555 114.554 -0.068 0.000 3.065 190 T HA 0.199 4.372 4.350 -0.294 0.000 0.252 190 T C 1.645 176.307 174.700 -0.064 0.000 1.099 190 T CA 0.345 62.408 62.100 -0.060 0.000 1.063 190 T CB 0.274 69.106 68.868 -0.060 0.000 0.948 190 T HN 0.284 nan 8.240 nan 0.000 0.506 191 G N 1.292 110.056 108.800 -0.061 0.000 2.212 191 G HA2 -0.293 3.490 3.960 -0.294 0.000 0.267 191 G HA3 -0.293 3.490 3.960 -0.294 0.000 0.267 191 G C -0.104 174.748 174.900 -0.079 0.000 1.002 191 G CA 0.643 45.708 45.100 -0.059 0.000 0.729 191 G HN 0.684 nan 8.290 nan 0.000 0.517 192 K N -0.139 120.204 120.400 -0.096 0.000 2.324 192 K HA 0.607 4.750 4.320 -0.294 0.000 0.253 192 K C 1.043 177.555 176.600 -0.147 0.000 0.932 192 K CA -0.178 56.013 56.287 -0.159 0.000 0.799 192 K CB 1.778 34.167 32.500 -0.186 0.000 1.154 192 K HN 0.249 nan 8.250 nan 0.000 0.425 193 G N 0.968 109.634 108.800 -0.224 0.000 2.570 193 G HA2 0.256 4.040 3.960 -0.294 0.000 0.276 193 G HA3 0.256 4.040 3.960 -0.294 0.000 0.276 193 G C -0.728 174.174 174.900 0.004 0.000 1.346 193 G CA 0.308 45.382 45.100 -0.043 0.000 1.034 193 G HN 0.543 nan 8.290 nan 0.000 0.512 194 E N -2.182 118.209 120.200 0.319 0.000 2.390 194 E HA 0.518 4.691 4.350 -0.294 0.000 0.280 194 E C -1.284 175.636 176.600 0.533 0.000 0.992 194 E CA -0.622 55.987 56.400 0.349 0.000 0.790 194 E CB 1.795 31.609 29.700 0.189 0.000 1.248 194 E HN 0.477 nan 8.360 nan 0.000 0.447 195 S N 3.004 118.996 115.700 0.486 0.000 2.473 195 S HA 0.752 5.046 4.470 -0.294 0.000 0.307 195 S C -1.029 173.725 174.600 0.256 0.000 1.094 195 S CA -0.622 57.796 58.200 0.362 0.000 1.070 195 S CB 0.295 63.700 63.200 0.342 0.000 1.019 195 S HN 0.430 nan 8.310 nan 0.000 0.480 196 I N 3.460 124.169 120.570 0.233 0.000 2.466 196 I HA 0.359 4.353 4.170 -0.294 0.000 0.289 196 I C -1.113 175.105 176.117 0.167 0.000 1.026 196 I CA -0.745 60.655 61.300 0.167 0.000 1.078 196 I CB 2.037 40.111 38.000 0.124 0.000 1.249 196 I HN 0.493 nan 8.210 nan 0.000 0.429 197 D N 7.872 128.348 120.400 0.126 0.000 2.473 197 D HA 0.428 4.892 4.640 -0.294 0.000 0.226 197 D C -0.800 175.530 176.300 0.051 0.000 1.089 197 D CA -0.265 53.794 54.000 0.099 0.000 0.883 197 D CB 0.689 41.556 40.800 0.112 0.000 1.029 197 D HN 0.298 nan 8.370 nan 0.000 0.517 198 I N 3.202 123.794 120.570 0.037 0.000 2.306 198 I HA 0.481 4.475 4.170 -0.294 0.000 0.288 198 I C 0.753 176.844 176.117 -0.044 0.000 1.036 198 I CA -0.421 60.873 61.300 -0.011 0.000 1.221 198 I CB 1.428 39.426 38.000 -0.003 0.000 1.385 198 I HN 0.347 nan 8.210 nan 0.000 0.472 202 E N 1.820 121.608 120.200 -0.686 0.000 2.107 202 E HA 0.046 4.220 4.350 -0.294 0.000 0.191 202 E C 0.854 177.317 176.600 -0.227 0.000 0.982 202 E CA 1.036 57.145 56.400 -0.485 0.000 0.809 202 E CB 0.224 29.598 29.700 -0.544 0.000 0.756 202 E HN 0.216 nan 8.360 nan 0.000 0.459 209 Q N -0.364 119.487 119.800 0.085 0.000 2.398 209 Q HA 0.154 4.318 4.340 -0.294 0.000 0.204 209 Q C 1.608 177.600 176.000 -0.013 0.000 0.932 209 Q CA -0.046 55.792 55.803 0.058 0.000 0.916 209 Q CB 0.038 28.817 28.738 0.067 0.000 1.024 209 Q HN 0.660 nan 8.270 nan 0.000 0.504 210 Y N 0.192 120.384 120.300 -0.181 0.000 2.102 210 Y HA -0.256 4.117 4.550 -0.295 0.000 0.280 210 Y C 0.351 175.899 175.900 -0.587 0.000 1.178 210 Y CA 1.346 59.192 58.100 -0.424 0.000 1.146 210 Y CB 0.142 38.238 38.460 -0.607 0.000 0.968 210 Y HN -0.057 nan 8.280 nan 0.000 0.504 215 Y N 1.543 121.784 120.300 -0.098 0.000 2.128 215 Y HA -0.163 4.211 4.550 -0.294 0.000 0.284 215 Y C 1.889 177.765 175.900 -0.040 0.000 1.154 215 Y CA 1.852 59.873 58.100 -0.131 0.000 1.149 215 Y CB -0.295 38.007 38.460 -0.265 0.000 0.976 215 Y HN -0.117 nan 8.280 nan 0.000 0.505 216 F N 0.265 120.184 119.950 -0.051 0.000 2.451 216 F HA -0.078 4.272 4.527 -0.295 0.000 0.299 216 F C 1.167 176.879 175.800 -0.147 0.000 1.101 216 F CA 0.932 58.870 58.000 -0.104 0.000 1.436 216 F CB -0.421 38.596 39.000 0.029 0.000 1.074 216 F HN 0.173 nan 8.300 nan 0.000 0.553 217 N N -0.730 117.997 118.700 0.045 0.000 2.480 217 N HA 0.273 4.836 4.740 -0.294 0.000 0.281 217 N C 1.334 176.824 175.510 -0.033 0.000 1.381 217 N CA 0.804 53.862 53.050 0.013 0.000 0.903 217 N CB 1.126 39.638 38.487 0.041 0.000 1.274 217 N HN 0.305 nan 8.380 nan 0.000 0.505 218 G N -0.336 108.407 108.800 -0.095 0.000 2.313 218 G HA2 -0.241 3.543 3.960 -0.294 0.000 0.215 218 G HA3 -0.241 3.543 3.960 -0.294 0.000 0.215 218 G C 0.604 175.461 174.900 -0.071 0.000 1.023 218 G CA -0.158 44.892 45.100 -0.082 0.000 0.626 218 G HN 0.547 nan 8.290 nan 0.000 0.503 219 G N 0.066 108.841 108.800 -0.042 0.000 2.486 219 G HA2 0.545 4.328 3.960 -0.294 0.000 0.272 219 G HA3 0.545 4.328 3.960 -0.294 0.000 0.272 219 G C 0.072 174.989 174.900 0.028 0.000 1.426 219 G CA 0.476 45.579 45.100 0.006 0.000 1.058 219 G HN 0.575 nan 8.290 nan 0.000 0.531 223 P HA 0.457 nan 4.420 nan 0.000 0.275 223 P C -0.404 176.824 177.300 -0.121 0.000 1.266 223 P CA -0.249 62.783 63.100 -0.113 0.000 0.793 223 P CB 0.540 32.185 31.700 -0.091 0.000 1.074 227 K N 3.046 123.413 120.400 -0.053 0.000 3.071 227 K HA -0.232 3.911 4.320 -0.294 0.000 0.262 227 K C 0.951 177.501 176.600 -0.084 0.000 0.977 227 K CA 0.968 57.220 56.287 -0.058 0.000 0.721 227 K CB -1.960 30.514 32.500 -0.044 0.000 1.293 227 K HN 1.761 nan 8.250 nan 0.000 0.475 228 G N -0.132 108.621 108.800 -0.077 0.000 2.159 228 G HA2 -0.350 3.434 3.960 -0.294 0.000 0.256 228 G HA3 -0.350 3.434 3.960 -0.294 0.000 0.256 228 G C -0.058 174.794 174.900 -0.080 0.000 0.977 228 G CA 0.685 45.739 45.100 -0.077 0.000 0.652 228 G HN 0.365 nan 8.290 nan 0.000 0.531 229 K N 1.024 121.365 120.400 -0.099 0.000 2.205 229 K HA 0.270 4.413 4.320 -0.294 0.000 0.279 229 K C 0.052 176.650 176.600 -0.003 0.000 1.027 229 K CA -0.662 55.578 56.287 -0.079 0.000 0.932 229 K CB 0.964 33.394 32.500 -0.116 0.000 1.032 229 K HN 0.253 nan 8.250 nan 0.000 0.466 230 D N 3.956 124.393 120.400 0.061 0.000 2.533 230 D HA -0.041 4.423 4.640 -0.294 0.000 0.236 230 D C -1.408 174.925 176.300 0.055 0.000 1.137 230 D CA -1.101 52.958 54.000 0.099 0.000 0.867 230 D CB 1.053 41.980 40.800 0.213 0.000 1.170 230 D HN 0.268 nan 8.370 nan 0.000 0.474 231 P HA -0.117 nan 4.420 nan 0.000 0.223 231 P C 0.770 178.023 177.300 -0.077 0.000 1.151 231 P CA 0.941 64.000 63.100 -0.069 0.000 0.787 231 P CB 0.129 31.740 31.700 -0.148 0.000 0.788 232 Y N -1.488 118.651 120.300 -0.270 0.000 2.589 232 Y HA 0.246 4.621 4.550 -0.293 0.000 0.271 232 Y C 0.219 175.831 175.900 -0.480 0.000 1.107 232 Y CA -0.103 57.721 58.100 -0.461 0.000 1.273 232 Y CB 0.624 38.672 38.460 -0.688 0.000 1.266 232 Y HN -0.309 nan 8.280 nan 0.000 0.504 233 Y N 0.975 121.344 120.300 0.115 0.000 2.328 233 Y HA 0.640 5.013 4.550 -0.295 0.000 0.336 233 Y C 0.244 176.191 175.900 0.079 0.000 0.960 233 Y CA -1.459 56.678 58.100 0.061 0.000 1.134 233 Y CB 0.923 39.444 38.460 0.102 0.000 1.166 233 Y HN 0.048 nan 8.280 nan 0.000 0.464 234 A N 1.787 124.741 122.820 0.223 0.000 2.407 234 A HA 0.488 4.632 4.320 -0.294 0.000 0.248 234 A C 1.330 179.051 177.584 0.229 0.000 1.082 234 A CA 0.427 52.589 52.037 0.209 0.000 0.785 234 A CB -0.520 18.593 19.000 0.188 0.000 1.020 234 A HN 1.586 nan 8.150 nan 0.000 0.489 235 G N -0.436 108.527 108.800 0.272 0.000 2.155 235 G HA2 -0.223 3.561 3.960 -0.294 0.000 0.257 235 G HA3 -0.223 3.561 3.960 -0.294 0.000 0.257 235 G C 0.124 175.161 174.900 0.229 0.000 0.983 235 G CA 0.346 45.577 45.100 0.218 0.000 0.676 235 G HN 1.235 nan 8.290 nan 0.000 0.528 236 C N 0.016 119.498 119.300 0.302 0.000 2.369 236 C HA 0.936 5.219 4.460 -0.294 0.000 0.322 236 C C 1.035 176.189 174.990 0.273 0.000 1.258 236 C CA 0.398 59.563 59.018 0.245 0.000 1.487 236 C CB 0.726 28.568 27.740 0.170 0.000 2.165 236 C HN 2.028 nan 8.230 nan 0.000 0.483 237 G N 2.249 111.211 108.800 0.270 0.000 2.301 237 G HA2 0.167 3.950 3.960 -0.294 0.000 0.194 237 G HA3 0.167 3.950 3.960 -0.294 0.000 0.194 237 G C -1.492 173.537 174.900 0.214 0.000 1.266 237 G CA -0.477 44.725 45.100 0.170 0.000 1.210 237 G HN 0.855 nan 8.290 nan 0.000 0.524 238 L N 0.757 121.992 121.223 0.020 0.000 2.292 238 L HA 0.855 5.019 4.340 -0.294 0.000 0.284 238 L C -0.912 175.862 176.870 -0.160 0.000 1.065 238 L CA -0.747 54.113 54.840 0.034 0.000 0.806 238 L CB 0.695 42.733 42.059 -0.035 0.000 1.175 238 L HN 0.597 nan 8.230 nan 0.000 0.431 239 Y N 2.947 123.366 120.300 0.197 0.000 2.553 239 Y HA 0.476 4.850 4.550 -0.294 0.000 0.347 239 Y C -0.501 175.523 175.900 0.206 0.000 1.019 239 Y CA -0.906 57.310 58.100 0.193 0.000 1.032 239 Y CB 1.819 40.391 38.460 0.187 0.000 1.284 239 Y HN 0.437 nan 8.280 nan 0.000 0.466 240 K N 1.618 122.175 120.400 0.262 0.000 2.213 240 K HA 0.602 4.745 4.320 -0.294 0.000 0.270 240 K C -1.111 175.516 176.600 0.045 0.000 1.002 240 K CA -0.220 56.097 56.287 0.050 0.000 0.868 240 K CB 0.518 32.984 32.500 -0.056 0.000 1.093 240 K HN 0.716 nan 8.250 nan 0.000 0.454 241 C N 1.968 121.255 119.300 -0.020 0.000 2.464 241 C HA 0.405 4.689 4.460 -0.294 0.000 0.398 241 C C 2.078 177.008 174.990 -0.100 0.000 1.451 241 C CA -0.380 58.610 59.018 -0.046 0.000 1.986 241 C CB 0.923 28.638 27.740 -0.042 0.000 2.004 241 C HN 1.021 nan 8.230 nan 0.000 0.530 242 A N 1.037 123.794 122.820 -0.105 0.000 1.908 242 A HA -0.150 3.993 4.320 -0.294 0.000 0.218 242 A C 1.301 178.823 177.584 -0.103 0.000 1.181 242 A CA 2.515 54.487 52.037 -0.108 0.000 0.627 242 A CB -0.450 18.486 19.000 -0.108 0.000 0.818 242 A HN 0.960 nan 8.150 nan 0.000 0.445 243 D N -2.794 117.548 120.400 -0.095 0.000 2.571 243 D HA 0.445 4.909 4.640 -0.294 0.000 0.239 243 D C 0.465 176.711 176.300 -0.090 0.000 1.267 243 D CA 0.625 54.574 54.000 -0.085 0.000 0.823 243 D CB -0.157 40.606 40.800 -0.061 0.000 1.056 243 D HN 0.659 nan 8.370 nan 0.000 0.494 244 G N -0.826 107.891 108.800 -0.138 0.000 2.343 244 G HA2 0.250 4.034 3.960 -0.294 0.000 0.289 244 G HA3 0.250 4.034 3.960 -0.294 0.000 0.289 244 G C -1.985 172.801 174.900 -0.189 0.000 1.295 244 G CA -1.136 43.870 45.100 -0.156 0.000 0.869 244 G HN -0.006 nan 8.290 nan 0.000 0.522 245 Y N -0.025 120.296 120.300 0.035 0.000 2.352 245 Y HA 0.709 5.084 4.550 -0.293 0.000 0.326 245 Y C 1.115 177.061 175.900 0.076 0.000 1.166 245 Y CA -0.293 57.843 58.100 0.059 0.000 1.182 245 Y CB 1.578 40.066 38.460 0.047 0.000 1.216 245 Y HN 0.685 nan 8.280 nan 0.000 0.474 246 I N 0.486 121.232 120.570 0.293 0.000 3.002 246 I HA 0.899 4.893 4.170 -0.294 0.000 0.310 246 I C -0.750 175.534 176.117 0.279 0.000 1.087 246 I CA -1.378 60.066 61.300 0.240 0.000 1.017 246 I CB 1.932 40.054 38.000 0.204 0.000 1.226 246 I HN 0.393 nan 8.210 nan 0.000 0.443 250 L N 3.625 124.802 121.223 -0.077 0.000 2.401 250 L HA 0.276 4.439 4.340 -0.294 0.000 0.283 250 L C -1.135 175.676 176.870 -0.098 0.000 1.151 250 L CA -0.199 54.566 54.840 -0.125 0.000 0.942 250 L CB 0.377 42.387 42.059 -0.082 0.000 1.283 250 L HN 0.226 nan 8.230 nan 0.000 0.442 251 V N 3.898 123.740 119.914 -0.120 0.000 2.577 251 V HA 0.966 4.909 4.120 -0.294 0.000 0.303 251 V C 0.269 176.301 176.094 -0.104 0.000 1.042 251 V CA -0.179 62.062 62.300 -0.099 0.000 0.872 251 V CB 1.190 32.955 31.823 -0.097 0.000 0.998 251 V HN 0.913 nan 8.190 nan 0.000 0.423 252 G N 3.224 111.969 108.800 -0.092 0.000 2.465 252 G HA2 -0.001 3.783 3.960 -0.294 0.000 0.681 252 G HA3 -0.001 3.783 3.960 -0.294 0.000 0.681 252 G C -0.060 174.774 174.900 -0.109 0.000 1.340 252 G CA -0.333 44.714 45.100 -0.088 0.000 0.884 252 G HN 0.604 nan 8.290 nan 0.000 0.650 253 I N 0.385 120.899 120.570 -0.093 0.000 2.099 253 I HA -0.171 3.822 4.170 -0.294 0.000 0.239 253 I C 3.002 179.043 176.117 -0.127 0.000 1.066 253 I CA 2.244 63.481 61.300 -0.106 0.000 1.324 253 I CB -0.490 37.465 38.000 -0.076 0.000 1.037 253 I HN 0.648 nan 8.210 nan 0.000 0.401 254 T N -0.280 114.211 114.554 -0.104 0.000 2.821 254 T HA -0.182 3.991 4.350 -0.294 0.000 0.267 254 T C 1.863 176.486 174.700 -0.128 0.000 1.046 254 T CA 1.156 63.195 62.100 -0.102 0.000 1.139 254 T CB -0.166 68.658 68.868 -0.073 0.000 0.871 254 T HN 0.264 nan 8.240 nan 0.000 0.454 255 Q N 0.712 120.426 119.800 -0.143 0.000 2.061 255 Q HA 0.022 4.186 4.340 -0.294 0.000 0.204 255 Q C 2.221 178.086 176.000 -0.224 0.000 0.984 255 Q CA 1.412 57.107 55.803 -0.180 0.000 0.846 255 Q CB -0.458 28.170 28.738 -0.184 0.000 0.902 255 Q HN 0.504 nan 8.270 nan 0.000 0.421 256 I N 0.329 120.740 120.570 -0.265 0.000 2.226 256 I HA -0.279 3.714 4.170 -0.294 0.000 0.245 256 I C 1.987 177.815 176.117 -0.482 0.000 1.100 256 I CA 1.272 62.310 61.300 -0.436 0.000 1.374 256 I CB -0.214 37.481 38.000 -0.508 0.000 1.057 256 I HN 0.284 nan 8.210 nan 0.000 0.413 257 E N 0.396 120.406 120.200 -0.317 0.000 2.077 257 E HA -0.209 3.965 4.350 -0.294 0.000 0.193 257 E C 2.112 178.648 176.600 -0.107 0.000 0.989 257 E CA 1.006 57.281 56.400 -0.208 0.000 0.800 257 E CB -0.032 29.584 29.700 -0.140 0.000 0.746 257 E HN 0.449 nan 8.360 nan 0.000 0.452 258 E N 0.346 120.482 120.200 -0.107 0.000 2.072 258 E HA -0.158 4.015 4.350 -0.294 0.000 0.190 258 E C 2.260 178.813 176.600 -0.079 0.000 0.982 258 E CA 0.595 56.951 56.400 -0.072 0.000 0.803 258 E CB -0.422 29.237 29.700 -0.069 0.000 0.755 258 E HN 0.275 nan 8.360 nan 0.000 0.453 259 C N 0.597 119.834 119.300 -0.105 0.000 2.432 259 C HA -0.147 4.137 4.460 -0.294 0.000 0.277 259 C C 2.566 177.558 174.990 0.003 0.000 1.249 259 C CA 0.434 59.384 59.018 -0.115 0.000 1.725 259 C CB -1.291 26.375 27.740 -0.124 0.000 2.028 259 C HN 0.250 nan 8.230 nan 0.000 0.477 260 F N 1.606 121.442 119.950 -0.190 0.000 2.161 260 F HA -0.050 4.300 4.527 -0.294 0.000 0.300 260 F C 2.363 178.075 175.800 -0.146 0.000 1.089 260 F CA 1.708 59.607 58.000 -0.167 0.000 1.282 260 F CB -0.895 38.014 39.000 -0.152 0.000 1.010 260 F HN 0.324 nan 8.300 nan 0.000 0.485 261 K N -0.042 120.394 120.400 0.060 0.000 2.009 261 K HA -0.190 3.954 4.320 -0.294 0.000 0.210 261 K C 1.775 178.357 176.600 -0.030 0.000 1.049 261 K CA 1.754 58.048 56.287 0.013 0.000 0.929 261 K CB -0.353 32.151 32.500 0.006 0.000 0.714 261 K HN 0.083 nan 8.250 nan 0.000 0.440 262 D N 0.835 121.170 120.400 -0.109 0.000 2.123 262 D HA -0.154 4.310 4.640 -0.294 0.000 0.196 262 D C 1.759 177.901 176.300 -0.263 0.000 0.992 262 D CA 1.230 55.111 54.000 -0.198 0.000 0.833 262 D CB -0.108 40.401 40.800 -0.484 0.000 0.954 262 D HN 0.403 nan 8.370 nan 0.000 0.455 263 I N -3.868 116.503 120.570 -0.331 0.000 3.684 263 I HA 0.289 4.282 4.170 -0.294 0.000 0.304 263 I C 0.963 177.044 176.117 -0.060 0.000 1.278 263 I CA 0.616 61.784 61.300 -0.221 0.000 1.272 263 I CB 0.095 37.945 38.000 -0.249 0.000 1.029 263 I HN 0.039 nan 8.210 nan 0.000 0.458 264 G N 2.362 111.133 108.800 -0.048 0.000 2.164 264 G HA2 -0.197 3.586 3.960 -0.294 0.000 0.212 264 G HA3 -0.197 3.586 3.960 -0.294 0.000 0.212 264 G C 0.065 174.955 174.900 -0.016 0.000 1.031 264 G CA 0.130 45.235 45.100 0.008 0.000 0.730 264 G HN 0.425 nan 8.290 nan 0.000 0.501 265 L N -0.465 120.671 121.223 -0.145 0.000 3.267 265 L HA 0.409 4.572 4.340 -0.294 0.000 0.289 265 L C 2.315 179.038 176.870 -0.245 0.000 1.260 265 L CA 0.362 54.976 54.840 -0.377 0.000 1.034 265 L CB 0.162 41.761 42.059 -0.767 0.000 1.413 265 L HN 0.326 nan 8.230 nan 0.000 0.594 266 A N 0.378 123.186 122.820 -0.020 0.000 1.986 266 A HA -0.253 3.890 4.320 -0.294 0.000 0.220 266 A C 2.094 179.681 177.584 0.006 0.000 1.171 266 A CA 2.029 54.092 52.037 0.044 0.000 0.640 266 A CB -0.717 18.320 19.000 0.062 0.000 0.811 266 A HN 0.702 nan 8.150 nan 0.000 0.451 267 H N -0.827 118.227 119.070 -0.026 0.000 2.546 267 H HA 0.111 4.491 4.556 -0.294 0.000 0.277 267 H C 1.476 176.760 175.328 -0.074 0.000 1.004 267 H CA 1.086 57.108 56.048 -0.044 0.000 1.231 267 H CB -0.527 29.202 29.762 -0.055 0.000 1.382 267 H HN 0.488 nan 8.280 nan 0.000 0.580 268 L N 0.851 121.788 121.223 -0.476 0.000 2.492 268 L HA 0.142 4.306 4.340 -0.294 0.000 0.223 268 L C 0.810 177.632 176.870 -0.080 0.000 1.132 268 L CA 0.028 54.647 54.840 -0.368 0.000 0.850 268 L CB -0.011 41.760 42.059 -0.481 0.000 0.966 268 L HN 0.083 nan 8.230 nan 0.000 0.454 269 L N 0.320 121.536 121.223 -0.013 0.000 2.380 269 L HA 0.277 4.440 4.340 -0.294 0.000 0.273 269 L C 1.239 178.105 176.870 -0.005 0.000 1.138 269 L CA 0.236 55.074 54.840 -0.004 0.000 0.832 269 L CB 0.569 42.620 42.059 -0.013 0.000 1.124 269 L HN 0.270 nan 8.230 nan 0.000 0.454 270 G N 1.255 110.050 108.800 -0.009 0.000 2.176 270 G HA2 -0.253 3.531 3.960 -0.294 0.000 0.252 270 G HA3 -0.253 3.531 3.960 -0.294 0.000 0.252 270 G C 0.187 175.099 174.900 0.020 0.000 1.024 270 G CA 0.354 45.455 45.100 0.002 0.000 0.755 270 G HN 0.797 nan 8.290 nan 0.000 0.507 271 T N -3.541 111.034 114.554 0.035 0.000 2.948 271 T HA 0.727 4.900 4.350 -0.294 0.000 0.285 271 T C -1.024 173.718 174.700 0.069 0.000 1.019 271 T CA -1.261 60.878 62.100 0.065 0.000 1.013 271 T CB 2.634 71.565 68.868 0.105 0.000 1.117 271 T HN -0.128 nan 8.240 nan 0.000 0.533 272 P HA -0.056 nan 4.420 nan 0.000 0.218 272 P C 1.062 178.399 177.300 0.062 0.000 1.148 272 P CA 1.054 64.185 63.100 0.052 0.000 0.822 272 P CB 0.077 31.804 31.700 0.044 0.000 0.784 273 E N -0.881 119.390 120.200 0.118 0.000 2.107 273 E HA 0.019 4.192 4.350 -0.294 0.000 0.191 273 E C 0.759 177.438 176.600 0.132 0.000 0.982 273 E CA 0.816 57.298 56.400 0.137 0.000 0.809 273 E CB -0.132 29.731 29.700 0.271 0.000 0.756 273 E HN 0.272 nan 8.360 nan 0.000 0.459 274 I N 1.939 122.586 120.570 0.128 0.000 2.782 274 I HA 0.240 4.234 4.170 -0.294 0.000 0.279 274 I C -2.476 173.655 176.117 0.024 0.000 1.247 274 I CA -2.118 59.227 61.300 0.075 0.000 1.062 274 I CB 1.138 39.201 38.000 0.104 0.000 1.421 274 I HN -0.138 nan 8.210 nan 0.000 0.558 275 P HA 0.023 nan 4.420 nan 0.000 0.272 275 P C -0.038 177.248 177.300 -0.024 0.000 1.240 275 P CA -0.124 62.974 63.100 -0.002 0.000 0.791 275 P CB 0.821 32.518 31.700 -0.004 0.000 0.978 276 E N 0.194 120.380 120.200 -0.022 0.000 2.502 276 E HA 0.118 4.292 4.350 -0.294 0.000 0.261 276 E C 0.995 177.574 176.600 -0.036 0.000 0.974 276 E CA 0.905 57.285 56.400 -0.033 0.000 0.936 276 E CB -0.566 29.120 29.700 -0.023 0.000 0.926 276 E HN 0.790 nan 8.360 nan 0.000 0.459 277 G N 3.314 112.085 108.800 -0.048 0.000 2.159 277 G HA2 -0.265 3.519 3.960 -0.294 0.000 0.256 277 G HA3 -0.265 3.519 3.960 -0.294 0.000 0.256 277 G C 0.342 175.215 174.900 -0.045 0.000 0.977 277 G CA 0.378 45.451 45.100 -0.044 0.000 0.652 277 G HN 0.612 nan 8.290 nan 0.000 0.531 278 T N 0.917 115.437 114.554 -0.056 0.000 2.867 278 T HA 0.365 4.538 4.350 -0.294 0.000 0.297 278 T C 1.534 176.198 174.700 -0.060 0.000 0.989 278 T CA 1.112 63.183 62.100 -0.049 0.000 1.159 278 T CB 0.924 69.755 68.868 -0.061 0.000 0.928 278 T HN 0.707 nan 8.240 nan 0.000 0.538 279 Q N 2.064 121.852 119.800 -0.020 0.000 2.189 279 Q HA 0.437 4.600 4.340 -0.294 0.000 0.223 279 Q C -0.408 175.591 176.000 -0.001 0.000 0.828 279 Q CA -0.414 55.372 55.803 -0.028 0.000 0.967 279 Q CB 0.531 29.257 28.738 -0.020 0.000 1.139 279 Q HN 0.358 nan 8.270 nan 0.000 0.497 280 L N 1.339 122.602 121.223 0.067 0.000 2.676 280 L HA 0.459 4.623 4.340 -0.294 0.000 0.262 280 L C -1.800 175.232 176.870 0.270 0.000 0.932 280 L CA -0.633 54.292 54.840 0.142 0.000 0.932 280 L CB 2.238 44.405 42.059 0.180 0.000 1.355 280 L HN 0.189 nan 8.230 nan 0.000 0.421 281 I N 4.604 125.317 120.570 0.238 0.000 2.312 281 I HA 0.232 4.226 4.170 -0.294 0.000 0.291 281 I C -0.422 175.880 176.117 0.307 0.000 1.031 281 I CA -0.569 60.888 61.300 0.263 0.000 1.293 281 I CB 0.657 38.778 38.000 0.202 0.000 1.403 281 I HN 0.536 nan 8.210 nan 0.000 0.484 282 H N 5.739 124.839 119.070 0.050 0.000 2.934 282 H HA 0.134 4.514 4.556 -0.294 0.000 0.273 282 H C 1.173 176.417 175.328 -0.139 0.000 1.121 282 H CA -0.380 55.586 56.048 -0.136 0.000 1.451 282 H CB 0.515 30.149 29.762 -0.214 0.000 1.469 282 H HN 0.491 nan 8.280 nan 0.000 0.476 283 R N 3.662 124.110 120.500 -0.086 0.000 2.115 283 R HA -0.074 4.090 4.340 -0.294 0.000 0.230 283 R C 0.895 177.144 176.300 -0.085 0.000 1.111 283 R CA 1.113 57.187 56.100 -0.043 0.000 0.976 283 R CB -0.020 30.267 30.300 -0.022 0.000 0.870 283 R HN 0.379 nan 8.270 nan 0.000 0.445 284 I N 2.030 122.493 120.570 -0.177 0.000 2.113 284 I HA -0.211 3.782 4.170 -0.294 0.000 0.238 284 I C 2.146 178.204 176.117 -0.098 0.000 1.070 284 I CA 1.694 62.907 61.300 -0.146 0.000 1.332 284 I CB -1.173 36.706 38.000 -0.200 0.000 1.044 284 I HN 0.342 nan 8.210 nan 0.000 0.402 285 E N -0.401 119.740 120.200 -0.098 0.000 2.209 285 E HA -0.210 3.964 4.350 -0.294 0.000 0.196 285 E C 0.904 177.475 176.600 -0.049 0.000 0.993 285 E CA 0.647 57.008 56.400 -0.065 0.000 0.819 285 E CB -0.077 29.584 29.700 -0.065 0.000 0.745 285 E HN 0.361 nan 8.360 nan 0.000 0.477 286 C N 1.967 121.251 119.300 -0.027 0.000 2.265 286 C HA 0.227 4.510 4.460 -0.294 0.000 0.332 286 C C -1.272 173.692 174.990 -0.042 0.000 1.248 286 C CA -2.118 56.897 59.018 -0.005 0.000 1.727 286 C CB 0.434 28.216 27.740 0.069 0.000 2.348 286 C HN 0.221 nan 8.230 nan 0.000 0.519 287 P HA -0.055 nan 4.420 nan 0.000 0.230 287 P C 0.304 177.471 177.300 -0.221 0.000 1.158 287 P CA 1.246 64.216 63.100 -0.216 0.000 0.769 287 P CB -0.028 31.469 31.700 -0.338 0.000 0.807 288 Y N -0.234 120.073 120.300 0.011 0.000 2.466 288 Y HA 0.270 4.643 4.550 -0.294 0.000 0.272 288 Y C 2.550 178.454 175.900 0.006 0.000 1.169 288 Y CA 0.015 58.118 58.100 0.004 0.000 1.285 288 Y CB -1.121 37.340 38.460 0.003 0.000 1.078 288 Y HN -0.050 nan 8.280 nan 0.000 0.523 289 G N 1.871 110.751 108.800 0.134 0.000 2.553 289 G HA2 -0.276 3.508 3.960 -0.294 0.000 0.218 289 G HA3 -0.276 3.508 3.960 -0.294 0.000 0.218 289 G C -0.435 174.515 174.900 0.083 0.000 1.195 289 G CA 1.036 46.196 45.100 0.099 0.000 0.779 289 G HN 0.277 nan 8.290 nan 0.000 0.577 290 P HA -0.060 nan 4.420 nan 0.000 0.216 290 P C 2.006 179.341 177.300 0.058 0.000 1.150 290 P CA 0.602 63.733 63.100 0.053 0.000 0.837 290 P CB -0.119 31.602 31.700 0.036 0.000 0.786 291 L N -0.703 120.563 121.223 0.072 0.000 2.093 291 L HA -0.099 4.064 4.340 -0.294 0.000 0.208 291 L C 2.110 178.969 176.870 -0.018 0.000 1.085 291 L CA 1.731 56.599 54.840 0.045 0.000 0.755 291 L CB -1.133 40.978 42.059 0.087 0.000 0.904 291 L HN -0.204 nan 8.230 nan 0.000 0.435 292 V N -0.038 119.858 119.914 -0.029 0.000 2.295 292 V HA -0.230 3.713 4.120 -0.294 0.000 0.246 292 V C 2.667 178.764 176.094 0.006 0.000 1.049 292 V CA 1.864 64.103 62.300 -0.100 0.000 1.024 292 V CB -0.680 31.128 31.823 -0.025 0.000 0.648 292 V HN 0.464 nan 8.190 nan 0.000 0.447 293 E N -0.100 120.148 120.200 0.080 0.000 2.106 293 E HA -0.236 3.937 4.350 -0.294 0.000 0.192 293 E C 2.182 178.859 176.600 0.129 0.000 0.984 293 E CA 1.314 57.804 56.400 0.150 0.000 0.806 293 E CB -0.258 29.525 29.700 0.138 0.000 0.750 293 E HN 0.783 nan 8.360 nan 0.000 0.458 294 E N 0.986 121.232 120.200 0.076 0.000 2.058 294 E HA -0.205 3.968 4.350 -0.294 0.000 0.194 294 E C 1.748 178.388 176.600 0.068 0.000 0.997 294 E CA 1.126 57.565 56.400 0.066 0.000 0.801 294 E CB 0.203 29.930 29.700 0.044 0.000 0.746 294 E HN -0.042 nan 8.360 nan 0.000 0.450 295 K N 0.233 120.653 120.400 0.034 0.000 2.167 295 K HA -0.082 4.062 4.320 -0.294 0.000 0.203 295 K C 2.188 178.837 176.600 0.083 0.000 1.052 295 K CA 0.281 56.586 56.287 0.029 0.000 0.956 295 K CB -0.352 32.111 32.500 -0.062 0.000 0.735 295 K HN 0.185 nan 8.250 nan 0.000 0.451 296 L N 2.359 123.628 121.223 0.078 0.000 1.994 296 L HA -0.179 3.984 4.340 -0.294 0.000 0.208 296 L C 1.603 178.612 176.870 0.232 0.000 1.071 296 L CA 1.918 56.836 54.840 0.130 0.000 0.745 296 L CB -0.774 41.338 42.059 0.088 0.000 0.892 296 L HN 0.109 nan 8.230 nan 0.000 0.431 297 D N -0.453 120.097 120.400 0.250 0.000 2.116 297 D HA -0.205 4.259 4.640 -0.294 0.000 0.193 297 D C 2.161 178.558 176.300 0.162 0.000 0.998 297 D CA 1.620 55.765 54.000 0.242 0.000 0.836 297 D CB -0.209 40.701 40.800 0.183 0.000 0.951 297 D HN 0.437 nan 8.370 nan 0.000 0.449 298 A N -0.113 122.788 122.820 0.135 0.000 1.902 298 A HA -0.160 3.984 4.320 -0.294 0.000 0.217 298 A C 2.180 179.816 177.584 0.086 0.000 1.181 298 A CA 1.438 53.526 52.037 0.085 0.000 0.623 298 A CB -1.163 17.881 19.000 0.074 0.000 0.818 298 A HN 0.411 nan 8.150 nan 0.000 0.443 299 W N 0.432 121.716 121.300 -0.027 0.000 2.379 299 W HA -0.069 4.414 4.660 -0.295 0.000 0.307 299 W C 1.753 178.228 176.519 -0.074 0.000 1.200 299 W CA 1.707 59.021 57.345 -0.051 0.000 1.297 299 W CB -0.235 29.252 29.460 0.044 0.000 1.140 299 W HN 0.235 nan 8.180 nan 0.000 0.507 300 L N 0.486 121.845 121.223 0.227 0.000 2.141 300 L HA -0.144 4.020 4.340 -0.294 0.000 0.209 300 L C 2.659 179.470 176.870 -0.098 0.000 1.094 300 L CA 1.240 56.126 54.840 0.077 0.000 0.763 300 L CB -1.205 40.983 42.059 0.214 0.000 0.908 300 L HN 0.076 nan 8.230 nan 0.000 0.437 301 A N -0.243 122.533 122.820 -0.073 0.000 2.019 301 A HA -0.181 3.962 4.320 -0.294 0.000 0.219 301 A C 2.223 179.687 177.584 -0.199 0.000 1.164 301 A CA 1.985 53.960 52.037 -0.103 0.000 0.644 301 A CB -0.758 18.208 19.000 -0.055 0.000 0.805 301 A HN 0.502 nan 8.150 nan 0.000 0.449 302 T N -3.539 110.797 114.554 -0.363 0.000 3.122 302 T HA 0.269 4.443 4.350 -0.294 0.000 0.250 302 T C 0.214 174.572 174.700 -0.571 0.000 1.067 302 T CA -0.117 61.705 62.100 -0.462 0.000 0.966 302 T CB -0.480 68.054 68.868 -0.557 0.000 1.002 302 T HN 0.577 nan 8.240 nan 0.000 0.542 303 H N 1.194 120.050 119.070 -0.356 0.000 2.690 303 H HA 0.516 4.895 4.556 -0.294 0.000 0.368 303 H C 0.237 175.408 175.328 -0.261 0.000 1.150 303 H CA -1.045 54.771 56.048 -0.388 0.000 1.174 303 H CB 1.845 31.200 29.762 -0.679 0.000 1.684 303 H HN 0.253 nan 8.280 nan 0.000 0.538 304 T N -0.211 114.300 114.554 -0.072 0.000 2.766 304 T HA 0.074 4.247 4.350 -0.294 0.000 0.295 304 T C 1.632 176.276 174.700 -0.092 0.000 1.024 304 T CA -0.748 61.304 62.100 -0.080 0.000 1.018 304 T CB 0.681 69.508 68.868 -0.068 0.000 1.002 304 T HN 0.376 nan 8.240 nan 0.000 0.532 305 I N 1.060 121.590 120.570 -0.067 0.000 2.208 305 I HA -0.154 3.840 4.170 -0.294 0.000 0.245 305 I C 2.998 179.076 176.117 -0.064 0.000 1.097 305 I CA 1.884 63.152 61.300 -0.052 0.000 1.363 305 I CB -2.198 35.792 38.000 -0.016 0.000 1.051 305 I HN 0.892 nan 8.210 nan 0.000 0.413 306 A N 0.607 123.393 122.820 -0.057 0.000 1.902 306 A HA -0.216 3.928 4.320 -0.294 0.000 0.217 306 A C 2.267 179.803 177.584 -0.080 0.000 1.181 306 A CA 1.678 53.684 52.037 -0.052 0.000 0.623 306 A CB -0.644 18.331 19.000 -0.041 0.000 0.818 306 A HN 0.489 nan 8.150 nan 0.000 0.443 307 E N -0.483 119.644 120.200 -0.121 0.000 2.077 307 E HA -0.117 4.057 4.350 -0.294 0.000 0.193 307 E C 1.971 178.433 176.600 -0.230 0.000 0.989 307 E CA 1.284 57.573 56.400 -0.185 0.000 0.800 307 E CB -0.245 29.297 29.700 -0.262 0.000 0.746 307 E HN 0.400 nan 8.360 nan 0.000 0.452 308 V N 1.440 121.197 119.914 -0.262 0.000 2.358 308 V HA -0.251 3.693 4.120 -0.294 0.000 0.246 308 V C 2.063 177.982 176.094 -0.292 0.000 1.047 308 V CA 1.711 63.786 62.300 -0.374 0.000 1.035 308 V CB -0.342 31.248 31.823 -0.387 0.000 0.658 308 V HN 0.175 nan 8.190 nan 0.000 0.452 309 K N -0.149 120.177 120.400 -0.123 0.000 2.097 309 K HA -0.222 3.922 4.320 -0.294 0.000 0.205 309 K C 2.223 178.842 176.600 0.033 0.000 1.050 309 K CA 1.699 57.984 56.287 -0.003 0.000 0.938 309 K CB -0.130 32.380 32.500 0.016 0.000 0.718 309 K HN 0.540 nan 8.250 nan 0.000 0.442 310 E N 0.756 120.952 120.200 -0.006 0.000 2.051 310 E HA -0.235 3.938 4.350 -0.294 0.000 0.192 310 E C 2.134 178.766 176.600 0.053 0.000 0.991 310 E CA 1.143 57.551 56.400 0.015 0.000 0.799 310 E CB 0.094 29.785 29.700 -0.016 0.000 0.748 310 E HN -0.016 nan 8.360 nan 0.000 0.449 311 R N -0.147 120.382 120.500 0.049 0.000 2.081 311 R HA -0.108 4.055 4.340 -0.294 0.000 0.235 311 R C 1.982 178.454 176.300 0.287 0.000 1.131 311 R CA 1.454 57.639 56.100 0.142 0.000 0.960 311 R CB -0.740 29.672 30.300 0.186 0.000 0.856 311 R HN 0.235 nan 8.270 nan 0.000 0.436 312 F N 0.204 120.195 119.950 0.068 0.000 2.259 312 F HA 0.160 4.510 4.527 -0.295 0.000 0.298 312 F C 2.231 178.042 175.800 0.019 0.000 1.088 312 F CA 0.542 58.565 58.000 0.038 0.000 1.358 312 F CB -1.185 37.845 39.000 0.051 0.000 1.040 312 F HN 0.176 nan 8.300 nan 0.000 0.505 313 A N 0.054 122.996 122.820 0.204 0.000 1.902 313 A HA -0.190 3.954 4.320 -0.294 0.000 0.217 313 A C 2.154 179.784 177.584 0.076 0.000 1.181 313 A CA 1.605 53.707 52.037 0.109 0.000 0.623 313 A CB -0.731 18.317 19.000 0.080 0.000 0.818 313 A HN 0.391 nan 8.150 nan 0.000 0.443 314 E N -0.130 120.120 120.200 0.084 0.000 2.110 314 E HA -0.124 4.050 4.350 -0.294 0.000 0.193 314 E C 1.520 178.146 176.600 0.043 0.000 0.988 314 E CA 1.157 57.591 56.400 0.057 0.000 0.804 314 E CB -0.250 29.486 29.700 0.060 0.000 0.745 314 E HN 0.626 nan 8.360 nan 0.000 0.458 315 L N 0.710 121.967 121.223 0.057 0.000 2.591 315 L HA 0.071 4.235 4.340 -0.294 0.000 0.228 315 L C 0.012 176.859 176.870 -0.038 0.000 1.133 315 L CA -0.145 54.697 54.840 0.003 0.000 0.880 315 L CB -0.326 41.727 42.059 -0.009 0.000 1.033 315 L HN 0.131 nan 8.230 nan 0.000 0.450 316 N N 0.975 119.668 118.700 -0.012 0.000 2.735 316 N HA -0.184 4.379 4.740 -0.294 0.000 0.248 316 N C -0.264 175.199 175.510 -0.077 0.000 1.083 316 N CA 0.809 53.841 53.050 -0.030 0.000 0.703 316 N CB -1.409 37.057 38.487 -0.035 0.000 1.005 316 N HN 0.358 nan 8.380 nan 0.000 0.550 317 I N 0.740 121.241 120.570 -0.115 0.000 2.321 317 I HA 0.338 4.331 4.170 -0.294 0.000 0.291 317 I C 0.977 177.028 176.117 -0.109 0.000 0.998 317 I CA -0.588 60.568 61.300 -0.240 0.000 1.227 317 I CB 1.389 38.981 38.000 -0.679 0.000 1.368 317 I HN 0.147 nan 8.210 nan 0.000 0.466 318 A N 6.539 129.314 122.820 -0.075 0.000 2.520 318 A HA 0.406 4.550 4.320 -0.294 0.000 0.245 318 A C 0.005 177.624 177.584 0.058 0.000 1.072 318 A CA -0.108 51.929 52.037 0.001 0.000 0.761 318 A CB -0.227 18.766 19.000 -0.012 0.000 1.004 318 A HN 0.989 nan 8.150 nan 0.000 0.499 319 C N -0.045 119.330 119.300 0.126 0.000 3.312 319 C HA 0.949 5.232 4.460 -0.294 0.000 0.332 319 C C -0.384 174.695 174.990 0.148 0.000 1.340 319 C CA -0.105 59.027 59.018 0.191 0.000 1.265 319 C CB 0.907 28.871 27.740 0.374 0.000 1.563 319 C HN 2.237 nan 8.230 nan 0.000 0.471 320 A N 1.421 124.328 122.820 0.145 0.000 2.574 320 A HA 0.773 4.916 4.320 -0.294 0.000 0.297 320 A C -0.975 176.681 177.584 0.120 0.000 1.062 320 A CA -0.498 51.609 52.037 0.116 0.000 0.686 320 A CB 1.230 20.289 19.000 0.098 0.000 1.285 320 A HN 1.201 nan 8.150 nan 0.000 0.403 321 K N 1.141 121.601 120.400 0.099 0.000 2.382 321 K HA 0.363 4.507 4.320 -0.294 0.000 0.275 321 K C -0.506 176.155 176.600 0.102 0.000 1.009 321 K CA -0.174 56.172 56.287 0.099 0.000 0.970 321 K CB 0.458 33.001 32.500 0.072 0.000 0.934 321 K HN 0.439 nan 8.250 nan 0.000 0.479 322 V N 6.816 126.804 119.914 0.123 0.000 2.397 322 V HA 0.051 3.995 4.120 -0.294 0.000 0.262 322 V C 0.370 176.514 176.094 0.083 0.000 1.047 322 V CA -0.150 62.210 62.300 0.101 0.000 1.003 322 V CB -0.101 31.788 31.823 0.109 0.000 1.037 322 V HN 0.621 nan 8.190 nan 0.000 0.480 323 L N 5.541 126.798 121.223 0.057 0.000 2.349 323 L HA 0.354 4.517 4.340 -0.294 0.000 0.275 323 L C 1.018 177.899 176.870 0.019 0.000 1.115 323 L CA -0.192 54.667 54.840 0.032 0.000 0.820 323 L CB 1.175 43.242 42.059 0.014 0.000 1.135 323 L HN 0.722 nan 8.230 nan 0.000 0.445 324 T N -0.887 113.674 114.554 0.011 0.000 2.899 324 T HA 0.211 4.384 4.350 -0.294 0.000 0.284 324 T C 1.284 175.971 174.700 -0.023 0.000 1.004 324 T CA -0.921 61.181 62.100 0.003 0.000 1.043 324 T CB 1.803 70.679 68.868 0.013 0.000 1.013 324 T HN 0.251 nan 8.240 nan 0.000 0.518 325 V N 2.388 122.291 119.914 -0.019 0.000 2.392 325 V HA -0.070 3.873 4.120 -0.294 0.000 0.249 325 V C -0.466 175.597 176.094 -0.052 0.000 1.059 325 V CA 1.653 63.934 62.300 -0.032 0.000 1.051 325 V CB -1.571 30.246 31.823 -0.011 0.000 0.658 325 V HN 0.816 nan 8.190 nan 0.000 0.455 326 P HA -0.094 nan 4.420 nan 0.000 0.228 326 P C 1.230 178.490 177.300 -0.066 0.000 1.151 326 P CA 0.980 64.054 63.100 -0.044 0.000 0.770 326 P CB -0.022 31.663 31.700 -0.025 0.000 0.786 327 E N -1.088 119.065 120.200 -0.080 0.000 2.478 327 E HA 0.057 4.231 4.350 -0.294 0.000 0.194 327 E C 1.615 178.099 176.600 -0.192 0.000 1.045 327 E CA 0.113 56.454 56.400 -0.098 0.000 0.868 327 E CB -0.237 29.424 29.700 -0.065 0.000 0.885 327 E HN 0.292 nan 8.360 nan 0.000 0.505 328 L N 0.602 121.653 121.223 -0.287 0.000 2.068 328 L HA -0.096 4.067 4.340 -0.294 0.000 0.204 328 L C 2.135 178.664 176.870 -0.568 0.000 1.076 328 L CA 1.130 55.585 54.840 -0.641 0.000 0.753 328 L CB -0.325 41.329 42.059 -0.676 0.000 0.910 328 L HN 0.087 nan 8.230 nan 0.000 0.439 329 E N 0.214 120.255 120.200 -0.265 0.000 2.204 329 E HA -0.172 4.002 4.350 -0.294 0.000 0.195 329 E C 1.981 178.541 176.600 -0.067 0.000 0.990 329 E CA 1.503 57.831 56.400 -0.119 0.000 0.821 329 E CB 0.035 29.703 29.700 -0.053 0.000 0.750 329 E HN 0.482 nan 8.360 nan 0.000 0.477 330 S N 0.130 115.780 115.700 -0.083 0.000 2.540 330 S HA 0.020 4.314 4.470 -0.294 0.000 0.218 330 S C 0.562 175.150 174.600 -0.020 0.000 0.977 330 S CA -0.568 57.612 58.200 -0.033 0.000 0.918 330 S CB -0.021 63.161 63.200 -0.029 0.000 0.806 330 S HN 0.077 nan 8.310 nan 0.000 0.496 331 N N 2.872 121.540 118.700 -0.053 0.000 2.483 331 N HA 0.119 4.683 4.740 -0.294 0.000 0.264 331 N C -1.940 173.634 175.510 0.107 0.000 1.197 331 N CA -1.112 51.948 53.050 0.018 0.000 0.927 331 N CB 1.266 39.754 38.487 0.002 0.000 1.065 331 N HN -0.015 nan 8.380 nan 0.000 0.461 332 P HA -0.154 nan 4.420 nan 0.000 0.216 332 P C 1.109 178.471 177.300 0.104 0.000 1.153 332 P CA 1.322 64.471 63.100 0.082 0.000 0.858 332 P CB 0.286 32.020 31.700 0.057 0.000 0.789 333 Q N -1.500 118.377 119.800 0.128 0.000 2.084 333 Q HA -0.185 3.978 4.340 -0.294 0.000 0.202 333 Q C 1.931 177.987 176.000 0.094 0.000 0.978 333 Q CA 1.742 57.598 55.803 0.088 0.000 0.844 333 Q CB -1.112 27.661 28.738 0.059 0.000 0.898 333 Q HN 0.239 nan 8.270 nan 0.000 0.426 334 Y N -1.014 119.295 120.300 0.015 0.000 2.165 334 Y HA -0.218 4.154 4.550 -0.297 0.000 0.286 334 Y C 2.249 178.162 175.900 0.021 0.000 1.155 334 Y CA 1.352 59.463 58.100 0.019 0.000 1.164 334 Y CB -0.522 37.951 38.460 0.021 0.000 0.978 334 Y HN -0.034 nan 8.280 nan 0.000 0.513 335 V N -0.348 119.682 119.914 0.194 0.000 2.295 335 V HA -0.348 3.595 4.120 -0.294 0.000 0.246 335 V C 2.496 178.635 176.094 0.075 0.000 1.049 335 V CA 1.852 64.218 62.300 0.111 0.000 1.024 335 V CB -1.379 30.492 31.823 0.080 0.000 0.648 335 V HN 0.468 nan 8.190 nan 0.000 0.447 336 A N -0.290 122.566 122.820 0.061 0.000 1.972 336 A HA -0.191 3.952 4.320 -0.294 0.000 0.219 336 A C 2.275 179.873 177.584 0.023 0.000 1.169 336 A CA 1.655 53.714 52.037 0.036 0.000 0.635 336 A CB -0.398 18.619 19.000 0.027 0.000 0.810 336 A HN 0.553 nan 8.150 nan 0.000 0.446 337 R N -0.956 119.554 120.500 0.017 0.000 2.334 337 R HA 0.162 4.326 4.340 -0.294 0.000 0.216 337 R C -0.477 175.828 176.300 0.009 0.000 0.905 337 R CA 0.321 56.417 56.100 -0.007 0.000 1.064 337 R CB 0.076 30.345 30.300 -0.051 0.000 1.046 337 R HN 0.590 nan 8.270 nan 0.000 0.508 338 E N -0.079 120.146 120.200 0.041 0.000 2.297 338 E HA -0.231 3.942 4.350 -0.294 0.000 0.228 338 E C 0.326 176.966 176.600 0.067 0.000 1.213 338 E CA 0.395 56.833 56.400 0.063 0.000 0.712 338 E CB -1.133 28.600 29.700 0.054 0.000 1.202 338 E HN 0.210 nan 8.360 nan 0.000 0.376 339 S N -0.565 115.172 115.700 0.061 0.000 2.423 339 S HA -0.036 4.258 4.470 -0.294 0.000 0.231 339 S C 0.985 175.664 174.600 0.131 0.000 1.014 339 S CA 0.743 58.961 58.200 0.030 0.000 0.965 339 S CB 0.178 63.281 63.200 -0.163 0.000 0.785 339 S HN 0.310 nan 8.310 nan 0.000 0.495 340 I N 0.719 121.406 120.570 0.196 0.000 2.406 340 I HA 0.385 4.378 4.170 -0.294 0.000 0.290 340 I C 0.094 176.310 176.117 0.165 0.000 0.999 340 I CA -0.220 61.198 61.300 0.196 0.000 1.124 340 I CB 2.176 40.297 38.000 0.200 0.000 1.289 340 I HN -0.039 nan 8.210 nan 0.000 0.441 341 T N 4.317 118.990 114.554 0.200 0.000 2.693 341 T HA 0.568 4.741 4.350 -0.294 0.000 0.278 341 T C -1.312 173.524 174.700 0.227 0.000 0.994 341 T CA -0.414 61.803 62.100 0.194 0.000 1.033 341 T CB 1.792 70.776 68.868 0.194 0.000 1.342 341 T HN 0.620 nan 8.240 nan 0.000 0.538 342 Q N -0.406 119.525 119.800 0.219 0.000 2.456 342 Q HA 0.652 4.816 4.340 -0.294 0.000 0.283 342 Q C -1.764 174.404 176.000 0.279 0.000 1.084 342 Q CA -0.893 54.971 55.803 0.101 0.000 0.801 342 Q CB 2.630 31.353 28.738 -0.024 0.000 1.434 342 Q HN 0.752 nan 8.270 nan 0.000 0.419 343 W N -0.693 120.607 121.300 -0.000 0.000 3.025 343 W HA 0.519 5.006 4.660 -0.289 0.000 0.343 343 W C -1.556 174.956 176.519 -0.011 0.000 1.246 343 W CA -0.865 56.474 57.345 -0.009 0.000 1.178 343 W CB 0.753 30.198 29.460 -0.024 0.000 1.463 343 W HN 0.222 nan 8.180 nan 0.000 0.578 344 Q N 2.226 122.118 119.800 0.154 0.000 2.257 344 Q HA 0.296 4.459 4.340 -0.294 0.000 0.255 344 Q C 0.594 176.662 176.000 0.112 0.000 0.920 344 Q CA -0.273 55.555 55.803 0.042 0.000 0.927 344 Q CB 1.683 30.456 28.738 0.059 0.000 1.229 344 Q HN 0.626 nan 8.270 nan 0.000 0.433 348 G N 0.572 109.381 108.800 0.015 0.000 2.141 348 G HA2 -0.288 3.496 3.960 -0.294 0.000 0.231 348 G HA3 -0.288 3.496 3.960 -0.294 0.000 0.231 348 G C 0.061 174.955 174.900 -0.009 0.000 0.984 348 G CA -0.024 45.081 45.100 0.009 0.000 0.660 348 G HN 0.520 nan 8.290 nan 0.000 0.525 349 R N 0.069 120.554 120.500 -0.025 0.000 2.536 349 R HA 0.585 4.748 4.340 -0.294 0.000 0.279 349 R C -0.047 176.193 176.300 -0.100 0.000 1.001 349 R CA -0.329 55.739 56.100 -0.052 0.000 1.027 349 R CB 0.865 31.133 30.300 -0.053 0.000 1.096 349 R HN 0.121 nan 8.270 nan 0.000 0.502 350 T N 1.287 115.771 114.554 -0.118 0.000 2.794 350 T HA 0.146 4.320 4.350 -0.294 0.000 0.296 350 T C -0.523 174.002 174.700 -0.291 0.000 0.949 350 T CA -0.075 61.916 62.100 -0.181 0.000 1.101 350 T CB 0.424 69.219 68.868 -0.123 0.000 0.905 350 T HN 0.468 nan 8.240 nan 0.000 0.516 351 C N 4.788 123.764 119.300 -0.539 0.000 2.455 351 C HA 0.700 4.984 4.460 -0.294 0.000 0.320 351 C C -0.183 174.238 174.990 -0.948 0.000 1.226 351 C CA -0.920 57.635 59.018 -0.772 0.000 1.569 351 C CB 0.601 27.685 27.740 -1.093 0.000 2.200 351 C HN 0.979 nan 8.230 nan 0.000 0.491 352 K N 3.398 123.445 120.400 -0.589 0.000 2.207 352 K HA 0.778 4.922 4.320 -0.294 0.000 0.255 352 K C -0.060 176.447 176.600 -0.155 0.000 0.941 352 K CA -0.004 56.087 56.287 -0.327 0.000 0.825 352 K CB 1.619 34.039 32.500 -0.132 0.000 1.119 352 K HN 1.088 nan 8.250 nan 0.000 0.430 353 G N 2.594 111.497 108.800 0.172 0.000 2.320 353 G HA2 0.209 3.993 3.960 -0.294 0.000 0.296 353 G HA3 0.209 3.993 3.960 -0.294 0.000 0.296 353 G C -3.174 171.962 174.900 0.392 0.000 1.306 353 G CA -1.010 44.304 45.100 0.355 0.000 0.836 353 G HN 0.378 nan 8.290 nan 0.000 0.517 354 P HA 0.080 nan 4.420 nan 0.000 0.264 354 P C 0.067 177.452 177.300 0.141 0.000 1.183 354 P CA -0.144 63.067 63.100 0.185 0.000 0.763 354 P CB 0.493 32.273 31.700 0.133 0.000 0.807 355 N N 2.400 121.167 118.700 0.112 0.000 2.263 355 N HA 0.078 4.642 4.740 -0.294 0.000 0.239 355 N C 0.485 176.016 175.510 0.035 0.000 1.317 355 N CA -0.187 52.901 53.050 0.064 0.000 0.909 355 N CB 0.136 38.664 38.487 0.069 0.000 1.171 355 N HN 0.117 nan 8.380 nan 0.000 0.492 359 K N 0.427 120.619 120.400 -0.347 0.000 2.268 359 K HA 0.481 4.624 4.320 -0.294 0.000 0.276 359 K C -0.709 175.693 176.600 -0.331 0.000 1.080 359 K CA -0.228 55.921 56.287 -0.231 0.000 0.910 359 K CB 0.328 32.757 32.500 -0.118 0.000 1.163 359 K HN 0.178 nan 8.250 nan 0.000 0.465 360 F N 2.538 122.406 119.950 -0.137 0.000 2.427 360 F HA 0.113 4.459 4.527 -0.301 0.000 0.352 360 F C 1.773 177.527 175.800 -0.076 0.000 1.100 360 F CA -0.222 57.694 58.000 -0.140 0.000 1.191 360 F CB 1.006 39.900 39.000 -0.178 0.000 1.128 360 F HN 0.487 nan 8.300 nan 0.000 0.533 361 K N 1.925 122.377 120.400 0.086 0.000 2.007 361 K HA -0.122 4.022 4.320 -0.294 0.000 0.206 361 K C 1.389 178.023 176.600 0.057 0.000 1.047 361 K CA 1.394 57.708 56.287 0.044 0.000 0.937 361 K CB 0.078 32.587 32.500 0.015 0.000 0.718 361 K HN 0.530 nan 8.250 nan 0.000 0.438 362 N N 0.697 119.434 118.700 0.061 0.000 2.290 362 N HA -0.046 4.517 4.740 -0.294 0.000 0.179 362 N C -0.229 175.306 175.510 0.041 0.000 1.016 362 N CA 0.890 53.963 53.050 0.039 0.000 0.871 362 N CB 0.079 38.580 38.487 0.023 0.000 0.987 362 N HN 0.220 nan 8.380 nan 0.000 0.431 363 N N 0.986 119.714 118.700 0.047 0.000 2.791 363 N HA 0.240 4.804 4.740 -0.294 0.000 0.265 363 N C -2.840 172.713 175.510 0.072 0.000 1.580 363 N CA -0.995 52.070 53.050 0.024 0.000 0.809 363 N CB 2.024 40.466 38.487 -0.076 0.000 1.178 363 N HN 0.094 nan 8.380 nan 0.000 0.499 364 P HA 0.082 nan 4.420 nan 0.000 0.269 364 P C 0.704 178.168 177.300 0.273 0.000 1.209 364 P CA 0.044 63.269 63.100 0.208 0.000 0.776 364 P CB 0.718 32.498 31.700 0.134 0.000 0.876 365 G N 2.118 111.125 108.800 0.345 0.000 2.716 365 G HA2 0.400 4.183 3.960 -0.294 0.000 0.251 365 G HA3 0.400 4.183 3.960 -0.294 0.000 0.251 365 G C -0.460 174.512 174.900 0.120 0.000 1.224 365 G CA -0.303 45.067 45.100 0.450 0.000 0.891 365 G HN 0.734 nan 8.290 nan 0.000 0.561 366 Q N -1.632 118.070 119.800 -0.164 0.000 2.522 366 Q HA 0.504 4.668 4.340 -0.294 0.000 0.285 366 Q C -1.525 174.323 176.000 -0.254 0.000 0.982 366 Q CA -0.985 54.626 55.803 -0.319 0.000 0.805 366 Q CB 1.458 29.883 28.738 -0.522 0.000 1.457 366 Q HN 0.400 nan 8.270 nan 0.000 0.394 367 I N 2.921 123.379 120.570 -0.186 0.000 2.291 367 I HA 0.196 4.189 4.170 -0.294 0.000 0.290 367 I C 0.396 176.448 176.117 -0.108 0.000 1.050 367 I CA -0.476 60.687 61.300 -0.228 0.000 1.245 367 I CB 0.322 38.111 38.000 -0.352 0.000 1.405 367 I HN 0.736 nan 8.210 nan 0.000 0.478 368 W N 6.303 127.493 121.300 -0.184 0.000 2.975 368 W HA 0.399 4.885 4.660 -0.290 0.000 0.316 368 W C 0.083 176.586 176.519 -0.027 0.000 1.131 368 W CA -0.296 56.990 57.345 -0.098 0.000 1.624 368 W CB 0.414 29.828 29.460 -0.077 0.000 1.038 368 W HN 0.349 nan 8.180 nan 0.000 0.571 369 R N 0.710 120.763 120.500 -0.744 0.000 2.604 369 R HA 0.402 4.565 4.340 -0.294 0.000 0.270 369 R C 0.159 176.198 176.300 -0.434 0.000 1.052 369 R CA -0.170 55.533 56.100 -0.662 0.000 0.902 369 R CB 1.797 31.313 30.300 -1.306 0.000 1.233 369 R HN 0.009 nan 8.270 nan 0.000 0.455 373 S N -0.854 114.886 115.700 0.066 0.000 2.645 373 S HA 0.235 4.529 4.470 -0.294 0.000 0.266 373 S C 0.362 174.953 174.600 -0.015 0.000 1.258 373 S CA -0.602 57.625 58.200 0.045 0.000 0.990 373 S CB 0.430 63.654 63.200 0.039 0.000 0.967 373 S HN 0.690 nan 8.310 nan 0.000 0.556 374 H N 0.885 119.873 119.070 -0.137 0.000 3.091 374 H HA 0.366 4.743 4.556 -0.297 0.000 0.289 374 H C 1.164 176.390 175.328 -0.170 0.000 0.995 374 H CA 0.973 56.892 56.048 -0.216 0.000 1.461 374 H CB -0.734 28.934 29.762 -0.156 0.000 1.510 374 H HN 1.159 nan 8.280 nan 0.000 0.546 378 T N 0.976 115.495 114.554 -0.059 0.000 2.665 378 T HA -0.189 3.984 4.350 -0.294 0.000 0.268 378 T C 2.111 176.766 174.700 -0.075 0.000 1.035 378 T CA 2.082 64.128 62.100 -0.090 0.000 1.151 378 T CB -0.001 68.788 68.868 -0.131 0.000 0.862 378 T HN 0.326 nan 8.240 nan 0.000 0.438 379 A N 1.339 124.126 122.820 -0.055 0.000 1.877 379 A HA 0.150 4.293 4.320 -0.294 0.000 0.216 379 A C 2.662 180.236 177.584 -0.017 0.000 1.186 379 A CA 1.941 53.955 52.037 -0.038 0.000 0.620 379 A CB -1.166 17.819 19.000 -0.025 0.000 0.822 379 A HN 0.523 nan 8.150 nan 0.000 0.443 380 A N -0.160 122.657 122.820 -0.005 0.000 1.902 380 A HA -0.082 4.062 4.320 -0.294 0.000 0.217 380 A C 2.131 179.709 177.584 -0.011 0.000 1.181 380 A CA 1.563 53.603 52.037 0.005 0.000 0.623 380 A CB -0.610 18.406 19.000 0.026 0.000 0.818 380 A HN 0.499 nan 8.150 nan 0.000 0.443 381 I N -0.414 120.140 120.570 -0.025 0.000 2.179 381 I HA -0.249 3.744 4.170 -0.294 0.000 0.242 381 I C 2.388 178.491 176.117 -0.024 0.000 1.088 381 I CA 1.108 62.383 61.300 -0.041 0.000 1.357 381 I CB -0.300 37.669 38.000 -0.051 0.000 1.051 381 I HN 0.286 nan 8.210 nan 0.000 0.409 382 L N 0.567 121.766 121.223 -0.041 0.000 2.056 382 L HA -0.224 3.939 4.340 -0.294 0.000 0.207 382 L C 2.621 179.564 176.870 0.121 0.000 1.078 382 L CA 1.394 56.220 54.840 -0.024 0.000 0.749 382 L CB -0.588 41.361 42.059 -0.183 0.000 0.901 382 L HN 0.231 nan 8.230 nan 0.000 0.433 383 K N 0.815 121.255 120.400 0.067 0.000 2.103 383 K HA -0.267 3.876 4.320 -0.294 0.000 0.207 383 K C 1.852 178.483 176.600 0.052 0.000 1.048 383 K CA 2.089 58.418 56.287 0.069 0.000 0.930 383 K CB -0.132 32.389 32.500 0.036 0.000 0.716 383 K HN 0.183 nan 8.250 nan 0.000 0.444 384 N N 0.819 119.536 118.700 0.029 0.000 2.309 384 N HA -0.121 4.442 4.740 -0.294 0.000 0.182 384 N C 1.504 177.023 175.510 0.015 0.000 1.018 384 N CA 1.338 54.392 53.050 0.007 0.000 0.876 384 N CB -0.108 38.367 38.487 -0.020 0.000 0.972 384 N HN 0.508 nan 8.380 nan 0.000 0.434 385 I N -4.573 116.029 120.570 0.053 0.000 3.904 385 I HA 0.504 4.498 4.170 -0.294 0.000 0.333 385 I C 0.826 176.976 176.117 0.056 0.000 1.361 385 I CA 0.237 61.573 61.300 0.060 0.000 1.116 385 I CB 0.068 38.116 38.000 0.080 0.000 1.028 385 I HN 0.109 nan 8.210 nan 0.000 0.398 386 G N 0.514 109.340 108.800 0.044 0.000 2.168 386 G HA2 -0.243 3.540 3.960 -0.294 0.000 0.197 386 G HA3 -0.243 3.540 3.960 -0.294 0.000 0.197 386 G C -0.222 174.597 174.900 -0.135 0.000 0.997 386 G CA -0.476 44.586 45.100 -0.063 0.000 0.658 386 G HN 0.436 nan 8.290 nan 0.000 0.513 387 Y N 2.300 122.585 120.300 -0.024 0.000 2.309 387 Y HA 0.494 4.868 4.550 -0.293 0.000 0.327 387 Y C 1.386 177.275 175.900 -0.018 0.000 1.172 387 Y CA 0.334 58.421 58.100 -0.021 0.000 1.280 387 Y CB 1.186 39.631 38.460 -0.024 0.000 1.234 387 Y HN 0.345 nan 8.280 nan 0.000 0.512 388 S N 0.714 116.475 115.700 0.101 0.000 2.669 388 S HA 0.148 4.441 4.470 -0.294 0.000 0.270 388 S C 1.029 175.671 174.600 0.071 0.000 1.225 388 S CA -0.639 57.596 58.200 0.059 0.000 0.991 388 S CB 1.370 64.586 63.200 0.027 0.000 0.987 388 S HN 0.815 nan 8.310 nan 0.000 0.552 389 E N 0.920 121.145 120.200 0.040 0.000 2.085 389 E HA -0.223 3.950 4.350 -0.294 0.000 0.194 389 E C 1.869 178.485 176.600 0.026 0.000 0.994 389 E CA 1.710 58.126 56.400 0.028 0.000 0.801 389 E CB -0.290 29.419 29.700 0.016 0.000 0.743 389 E HN 0.786 nan 8.360 nan 0.000 0.453 390 N N 0.235 118.952 118.700 0.027 0.000 2.084 390 N HA -0.163 4.401 4.740 -0.294 0.000 0.190 390 N C 1.244 176.776 175.510 0.037 0.000 1.030 390 N CA 1.694 54.758 53.050 0.024 0.000 0.849 390 N CB -0.054 38.445 38.487 0.019 0.000 1.012 390 N HN 0.124 nan 8.380 nan 0.000 0.423 391 D N 0.086 120.527 120.400 0.068 0.000 2.133 391 D HA -0.152 4.312 4.640 -0.294 0.000 0.195 391 D C 1.914 178.259 176.300 0.074 0.000 0.997 391 D CA 0.944 55.013 54.000 0.115 0.000 0.840 391 D CB -0.214 40.741 40.800 0.257 0.000 0.947 391 D HN 0.444 nan 8.370 nan 0.000 0.452 392 I N 0.256 120.854 120.570 0.046 0.000 2.286 392 I HA -0.244 3.750 4.170 -0.294 0.000 0.245 392 I C 2.408 178.508 176.117 -0.029 0.000 1.104 392 I CA 0.708 61.995 61.300 -0.021 0.000 1.397 392 I CB -0.066 37.922 38.000 -0.020 0.000 1.072 392 I HN -0.097 nan 8.210 nan 0.000 0.417 393 Q N 1.225 121.019 119.800 -0.010 0.000 2.170 393 Q HA -0.209 3.954 4.340 -0.294 0.000 0.203 393 Q C 1.891 177.881 176.000 -0.017 0.000 0.976 393 Q CA 1.694 57.487 55.803 -0.016 0.000 0.858 393 Q CB -0.095 28.638 28.738 -0.008 0.000 0.907 393 Q HN 0.471 nan 8.270 nan 0.000 0.433 394 E N -0.555 119.642 120.200 -0.005 0.000 2.107 394 E HA -0.102 4.071 4.350 -0.294 0.000 0.191 394 E C 2.004 178.595 176.600 -0.015 0.000 0.982 394 E CA 0.671 57.069 56.400 -0.004 0.000 0.809 394 E CB -0.063 29.644 29.700 0.012 0.000 0.756 394 E HN 0.348 nan 8.360 nan 0.000 0.459 395 L N 0.664 121.870 121.223 -0.028 0.000 2.012 395 L HA -0.208 3.956 4.340 -0.294 0.000 0.210 395 L C 2.480 179.314 176.870 -0.059 0.000 1.073 395 L CA 0.929 55.737 54.840 -0.054 0.000 0.748 395 L CB -0.305 41.693 42.059 -0.102 0.000 0.891 395 L HN 0.054 nan 8.230 nan 0.000 0.431 396 V N -1.103 118.774 119.914 -0.061 0.000 2.343 396 V HA -0.288 3.656 4.120 -0.294 0.000 0.247 396 V C 2.509 178.574 176.094 -0.048 0.000 1.051 396 V CA 2.073 64.335 62.300 -0.063 0.000 1.036 396 V CB -0.375 31.411 31.823 -0.061 0.000 0.654 396 V HN 0.393 nan 8.190 nan 0.000 0.451 397 S N -0.685 114.994 115.700 -0.036 0.000 2.402 397 S HA -0.161 4.133 4.470 -0.294 0.000 0.229 397 S C 1.853 176.438 174.600 -0.026 0.000 1.021 397 S CA 1.161 59.344 58.200 -0.028 0.000 0.974 397 S CB -0.235 62.953 63.200 -0.019 0.000 0.800 397 S HN 0.596 nan 8.310 nan 0.000 0.484 398 K N 0.373 120.758 120.400 -0.025 0.000 2.432 398 K HA 0.121 4.264 4.320 -0.294 0.000 0.196 398 K C 1.227 177.811 176.600 -0.027 0.000 1.038 398 K CA 0.483 56.757 56.287 -0.021 0.000 0.986 398 K CB -0.056 32.434 32.500 -0.016 0.000 0.782 398 K HN 0.420 nan 8.250 nan 0.000 0.485 399 G N 1.296 110.074 108.800 -0.037 0.000 2.147 399 G HA2 -0.249 3.534 3.960 -0.294 0.000 0.244 399 G HA3 -0.249 3.534 3.960 -0.294 0.000 0.244 399 G C 0.495 175.369 174.900 -0.045 0.000 1.005 399 G CA -0.005 45.069 45.100 -0.044 0.000 0.713 399 G HN 0.261 nan 8.290 nan 0.000 0.515 400 L N -0.626 120.567 121.223 -0.050 0.000 2.567 400 L HA 0.600 4.764 4.340 -0.294 0.000 0.225 400 L C 1.317 178.136 176.870 -0.084 0.000 1.119 400 L CA 0.859 55.666 54.840 -0.056 0.000 0.871 400 L CB 0.082 42.111 42.059 -0.051 0.000 1.036 400 L HN 0.627 nan 8.230 nan 0.000 0.459 401 A N 0.088 122.850 122.820 -0.097 0.000 2.606 401 A HA 0.654 4.797 4.320 -0.294 0.000 0.293 401 A C -1.292 176.209 177.584 -0.138 0.000 1.082 401 A CA -0.584 51.376 52.037 -0.129 0.000 0.685 401 A CB 1.849 20.761 19.000 -0.146 0.000 1.284 401 A HN -0.028 nan 8.150 nan 0.000 0.408 402 K N 0.674 120.963 120.400 -0.184 0.000 2.443 402 K HA 0.676 4.820 4.320 -0.294 0.000 0.252 402 K C -0.567 175.908 176.600 -0.208 0.000 0.933 402 K CA -0.594 55.569 56.287 -0.206 0.000 0.792 402 K CB 1.922 34.242 32.500 -0.299 0.000 1.185 402 K HN 1.062 nan 8.250 nan 0.000 0.425 403 V N 0.000 119.823 119.914 -0.152 0.000 2.409 403 V HA 0.000 3.944 4.120 -0.294 0.000 0.244 403 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 403 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 403 V HN 0.000 nan 8.190 nan 0.000 0.556