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 1xk6_1_A 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 DATA SEQUENCE ED 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 0.000 176.860 176.870 -0.017 0.000 1.165 4 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 4 L CB 0.000 41.931 42.059 -0.214 0.000 0.961 8 K N 2.227 122.648 120.400 0.034 0.000 2.262 8 K HA 0.561 4.830 4.320 -0.085 0.000 0.282 8 K C -1.117 175.562 176.600 0.133 0.000 1.066 8 K CA -0.209 56.076 56.287 -0.004 0.000 0.901 8 K CB 0.118 32.602 32.500 -0.026 0.000 1.089 8 K HN 0.517 nan 8.250 nan 0.000 0.476 9 F N 0.473 120.380 119.950 -0.072 0.000 2.741 9 F HA 0.563 5.039 4.527 -0.086 0.000 0.311 9 F C -0.429 175.346 175.800 -0.042 0.000 1.149 9 F CA -0.090 57.884 58.000 -0.043 0.000 0.930 9 F CB 0.605 39.594 39.000 -0.018 0.000 1.312 9 F HN 0.751 nan 8.300 nan 0.000 0.450 10 G N 1.512 110.348 108.800 0.061 0.000 2.781 10 G HA2 -0.028 3.881 3.960 -0.085 0.000 0.683 10 G HA3 -0.028 3.881 3.960 -0.085 0.000 0.683 10 G C -2.449 172.306 174.900 -0.243 0.000 1.390 10 G CA -0.460 44.578 45.100 -0.104 0.000 0.850 10 G HN 0.774 nan 8.290 nan 0.000 0.557 11 P HA 0.039 nan 4.420 nan 0.000 0.229 11 P C 1.493 178.688 177.300 -0.174 0.000 1.160 11 P CA 1.007 63.914 63.100 -0.322 0.000 0.777 11 P CB 0.110 31.482 31.700 -0.547 0.000 0.814 12 L N -1.102 120.034 121.223 -0.145 0.000 2.769 12 L HA 0.336 4.625 4.340 -0.085 0.000 0.240 12 L C 0.947 177.751 176.870 -0.110 0.000 1.163 12 L CA -0.701 54.111 54.840 -0.046 0.000 0.962 12 L CB -0.362 41.753 42.059 0.094 0.000 1.258 12 L HN -0.178 nan 8.230 nan 0.000 0.513 13 A N 0.454 123.154 122.820 -0.200 0.000 2.584 13 A HA 0.315 4.584 4.320 -0.085 0.000 0.239 13 A C 1.500 179.010 177.584 -0.123 0.000 1.043 13 A CA 1.109 53.016 52.037 -0.216 0.000 0.756 13 A CB -0.258 18.621 19.000 -0.202 0.000 0.963 13 A HN 0.681 nan 8.150 nan 0.000 0.511 14 G N 0.847 109.577 108.800 -0.116 0.000 2.268 14 G HA2 -0.169 3.740 3.960 -0.085 0.000 0.240 14 G HA3 -0.169 3.740 3.960 -0.085 0.000 0.240 14 G C 0.220 175.087 174.900 -0.055 0.000 1.010 14 G CA 0.330 45.383 45.100 -0.078 0.000 0.618 14 G HN 1.549 nan 8.290 nan 0.000 0.516 15 L N 1.840 123.039 121.223 -0.040 0.000 2.410 15 L HA 0.646 4.935 4.340 -0.085 0.000 0.273 15 L C 0.711 177.562 176.870 -0.033 0.000 1.152 15 L CA -0.091 54.739 54.840 -0.017 0.000 0.855 15 L CB 0.488 42.566 42.059 0.032 0.000 1.129 15 L HN 0.264 nan 8.230 nan 0.000 0.463 16 R N 4.233 124.705 120.500 -0.046 0.000 2.246 16 R HA 0.577 4.867 4.340 -0.085 0.000 0.332 16 R C -1.296 174.957 176.300 -0.078 0.000 0.974 16 R CA -0.635 55.433 56.100 -0.055 0.000 0.837 16 R CB 1.383 31.649 30.300 -0.056 0.000 1.145 16 R HN 0.444 nan 8.270 nan 0.000 0.467 17 V N 3.858 123.723 119.914 -0.082 0.000 2.628 17 V HA 0.502 4.571 4.120 -0.085 0.000 0.306 17 V C -0.269 175.830 176.094 0.007 0.000 1.045 17 V CA -0.812 61.406 62.300 -0.137 0.000 0.905 17 V CB 2.236 33.844 31.823 -0.357 0.000 0.997 17 V HN 0.387 nan 8.190 nan 0.000 0.436 18 V N 4.824 124.787 119.914 0.082 0.000 2.709 18 V HA 0.637 4.706 4.120 -0.085 0.000 0.308 18 V C -0.851 175.435 176.094 0.321 0.000 1.062 18 V CA -0.612 61.807 62.300 0.198 0.000 0.901 18 V CB 1.718 33.681 31.823 0.233 0.000 1.003 18 V HN 0.813 nan 8.190 nan 0.000 0.425 19 F N 1.832 121.899 119.950 0.195 0.000 2.565 19 F HA 0.867 5.344 4.527 -0.083 0.000 0.313 19 F C -0.340 175.587 175.800 0.212 0.000 1.091 19 F CA -0.971 57.076 58.000 0.078 0.000 0.915 19 F CB 2.117 41.103 39.000 -0.023 0.000 1.208 19 F HN 0.363 nan 8.300 nan 0.000 0.453 20 S N 2.569 118.454 115.700 0.307 0.000 2.596 20 S HA 0.893 5.312 4.470 -0.085 0.000 0.318 20 S C -0.450 174.351 174.600 0.335 0.000 1.097 20 S CA 0.332 58.736 58.200 0.340 0.000 1.080 20 S CB 0.436 63.918 63.200 0.470 0.000 0.991 20 S HN 1.803 nan 8.310 nan 0.000 0.471 21 G N 3.228 112.259 108.800 0.386 0.000 2.328 21 G HA2 0.389 4.298 3.960 -0.085 0.000 0.299 21 G HA3 0.389 4.298 3.960 -0.085 0.000 0.299 21 G C -1.409 173.676 174.900 0.309 0.000 1.435 21 G CA -0.268 45.002 45.100 0.284 0.000 0.865 21 G HN 1.249 nan 8.290 nan 0.000 0.601 22 I N -3.631 117.041 120.570 0.171 0.000 3.206 22 I HA 0.919 5.038 4.170 -0.085 0.000 0.313 22 I C 0.572 176.703 176.117 0.024 0.000 1.103 22 I CA -0.859 60.530 61.300 0.149 0.000 0.985 22 I CB 2.067 40.137 38.000 0.118 0.000 1.240 22 I HN 0.726 nan 8.210 nan 0.000 0.464 23 E N 0.428 120.631 120.200 0.005 0.000 3.132 23 E HA -0.281 4.018 4.350 -0.085 0.000 0.362 23 E C 0.611 177.128 176.600 -0.138 0.000 1.473 23 E CA 2.213 58.559 56.400 -0.090 0.000 1.471 23 E CB -1.051 28.550 29.700 -0.165 0.000 1.727 23 E HN 0.807 nan 8.360 nan 0.000 0.509 24 I N 0.414 120.840 120.570 -0.240 0.000 3.196 24 I HA 0.062 4.181 4.170 -0.085 0.000 0.248 24 I C 2.433 178.388 176.117 -0.270 0.000 1.105 24 I CA 0.781 61.893 61.300 -0.313 0.000 1.482 24 I CB -0.452 37.192 38.000 -0.593 0.000 1.400 24 I HN 0.472 nan 8.210 nan 0.000 0.464 25 A N 1.421 124.079 122.820 -0.269 0.000 1.849 25 A HA -0.196 4.073 4.320 -0.085 0.000 0.217 25 A C 2.327 179.837 177.584 -0.124 0.000 1.202 25 A CA 2.525 54.448 52.037 -0.191 0.000 0.629 25 A CB -1.691 17.214 19.000 -0.159 0.000 0.834 25 A HN 0.485 nan 8.150 nan 0.000 0.447 26 G N -0.380 108.338 108.800 -0.137 0.000 2.433 26 G HA2 -0.121 3.788 3.960 -0.085 0.000 0.216 26 G HA3 -0.121 3.788 3.960 -0.085 0.000 0.216 26 G C -0.254 174.417 174.900 -0.382 0.000 1.186 26 G CA 1.299 46.300 45.100 -0.165 0.000 0.779 26 G HN 0.505 nan 8.290 nan 0.000 0.543 27 P HA -0.108 nan 4.420 nan 0.000 0.216 27 P C 1.516 178.393 177.300 -0.704 0.000 1.150 27 P CA 0.596 63.106 63.100 -0.983 0.000 0.837 27 P CB -0.100 31.304 31.700 -0.494 0.000 0.786 28 F N 0.807 120.476 119.950 -0.468 0.000 2.134 28 F HA -0.148 4.330 4.527 -0.082 0.000 0.299 28 F C 2.180 177.802 175.800 -0.297 0.000 1.097 28 F CA 1.462 59.275 58.000 -0.312 0.000 1.264 28 F CB -0.935 37.943 39.000 -0.204 0.000 1.001 28 F HN -0.138 nan 8.300 nan 0.000 0.479 29 A N 0.297 122.963 122.820 -0.257 0.000 1.883 29 A HA -0.096 4.173 4.320 -0.085 0.000 0.217 29 A C 2.509 179.983 177.584 -0.183 0.000 1.186 29 A CA 1.917 53.814 52.037 -0.234 0.000 0.624 29 A CB -1.802 17.142 19.000 -0.093 0.000 0.822 29 A HN 0.507 nan 8.150 nan 0.000 0.444 30 G N -1.169 107.425 108.800 -0.343 0.000 2.404 30 G HA2 -0.067 3.842 3.960 -0.085 0.000 0.215 30 G HA3 -0.067 3.842 3.960 -0.085 0.000 0.215 30 G C 1.164 176.018 174.900 -0.077 0.000 1.174 30 G CA 0.768 45.758 45.100 -0.183 0.000 0.780 30 G HN 0.534 nan 8.290 nan 0.000 0.537 34 A N 0.499 123.375 122.820 0.092 0.000 1.930 34 A HA -0.095 4.174 4.320 -0.085 0.000 0.217 34 A C 1.933 179.626 177.584 0.182 0.000 1.175 34 A CA 1.797 53.933 52.037 0.166 0.000 0.627 34 A CB -0.447 18.656 19.000 0.171 0.000 0.815 34 A HN 0.337 nan 8.150 nan 0.000 0.443 35 E N -0.815 119.373 120.200 -0.020 0.000 2.171 35 E HA -0.203 4.097 4.350 -0.085 0.000 0.197 35 E C 0.702 177.561 176.600 0.432 0.000 0.997 35 E CA 1.039 57.484 56.400 0.075 0.000 0.810 35 E CB -0.195 29.390 29.700 -0.191 0.000 0.738 35 E HN 0.923 nan 8.360 nan 0.000 0.467 36 W N -0.182 121.182 121.300 0.107 0.000 3.067 36 W HA 0.415 5.022 4.660 -0.087 0.000 0.417 36 W C 1.108 177.501 176.519 -0.210 0.000 1.029 36 W CA 0.159 57.497 57.345 -0.012 0.000 1.992 36 W CB 0.071 29.447 29.460 -0.141 0.000 1.122 36 W HN 0.188 nan 8.180 nan 0.000 0.681 37 G N -0.110 108.594 108.800 -0.161 0.000 2.201 37 G HA2 -0.053 3.857 3.960 -0.085 0.000 0.212 37 G HA3 -0.053 3.857 3.960 -0.085 0.000 0.212 37 G C 0.567 175.203 174.900 -0.439 0.000 0.994 37 G CA -0.290 44.246 45.100 -0.939 0.000 0.644 37 G HN 0.411 nan 8.290 nan 0.000 0.508 38 A N 0.247 123.014 122.820 -0.088 0.000 2.406 38 A HA 0.565 4.835 4.320 -0.085 0.000 0.243 38 A C 0.550 178.176 177.584 0.070 0.000 1.082 38 A CA 0.655 52.700 52.037 0.014 0.000 0.786 38 A CB 0.338 19.426 19.000 0.147 0.000 1.029 38 A HN 0.612 nan 8.150 nan 0.000 0.495 39 E N 1.295 121.524 120.200 0.049 0.000 2.129 39 E HA 0.415 4.714 4.350 -0.085 0.000 0.283 39 E C -1.355 175.332 176.600 0.145 0.000 1.080 39 E CA -0.214 56.253 56.400 0.112 0.000 0.867 39 E CB 0.391 30.068 29.700 -0.039 0.000 1.056 39 E HN 0.336 nan 8.360 nan 0.000 0.404 40 V N 7.011 127.117 119.914 0.320 0.000 2.409 40 V HA 0.347 4.416 4.120 -0.085 0.000 0.291 40 V C 0.075 176.370 176.094 0.335 0.000 1.020 40 V CA -0.676 61.793 62.300 0.281 0.000 0.848 40 V CB 1.455 33.464 31.823 0.309 0.000 0.990 40 V HN 0.649 nan 8.190 nan 0.000 0.430 41 I N 4.520 125.200 120.570 0.182 0.000 2.321 41 I HA 0.284 4.403 4.170 -0.085 0.000 0.291 41 I C -0.732 175.345 176.117 -0.066 0.000 0.998 41 I CA -0.267 61.106 61.300 0.121 0.000 1.227 41 I CB 1.119 39.150 38.000 0.051 0.000 1.368 41 I HN 0.708 nan 8.210 nan 0.000 0.466 42 W N 9.575 130.665 121.300 -0.350 0.000 2.342 42 W HA 0.496 5.107 4.660 -0.083 0.000 0.310 42 W C -0.931 175.340 176.519 -0.413 0.000 1.128 42 W CA -1.350 55.513 57.345 -0.804 0.000 1.322 42 W CB 0.335 29.567 29.460 -0.379 0.000 1.251 42 W HN 0.252 nan 8.180 nan 0.000 0.439 43 I N 6.727 127.171 120.570 -0.209 0.000 2.371 43 I HA 0.171 4.291 4.170 -0.085 0.000 0.290 43 I C 0.339 176.388 176.117 -0.113 0.000 1.028 43 I CA -0.229 61.000 61.300 -0.118 0.000 1.345 43 I CB 0.867 38.871 38.000 0.006 0.000 1.407 43 I HN 0.335 nan 8.210 nan 0.000 0.501 44 E N 5.084 125.171 120.200 -0.189 0.000 2.277 44 E HA 0.362 4.661 4.350 -0.085 0.000 0.266 44 E C -0.762 175.848 176.600 0.017 0.000 0.901 44 E CA -0.986 55.353 56.400 -0.101 0.000 0.782 44 E CB 1.687 31.234 29.700 -0.255 0.000 1.228 44 E HN 0.486 nan 8.360 nan 0.000 0.424 45 N N 0.213 118.958 118.700 0.075 0.000 2.288 45 N HA -0.015 4.675 4.740 -0.085 0.000 0.237 45 N C 0.869 176.463 175.510 0.139 0.000 1.311 45 N CA 0.094 53.204 53.050 0.100 0.000 0.909 45 N CB 0.890 39.463 38.487 0.144 0.000 1.167 45 N HN 0.166 nan 8.380 nan 0.000 0.476 46 V N 0.484 120.441 119.914 0.071 0.000 2.374 46 V HA -0.063 4.006 4.120 -0.085 0.000 0.241 46 V C 2.063 178.157 176.094 -0.000 0.000 1.034 46 V CA 1.878 64.179 62.300 0.002 0.000 1.037 46 V CB -0.837 30.954 31.823 -0.055 0.000 0.682 46 V HN 0.774 nan 8.190 nan 0.000 0.463 47 A N -1.580 121.203 122.820 -0.062 0.000 2.016 47 A HA 0.021 4.290 4.320 -0.085 0.000 0.217 47 A C 0.608 177.874 177.584 -0.530 0.000 1.162 47 A CA 0.538 52.378 52.037 -0.328 0.000 0.662 47 A CB -0.236 18.523 19.000 -0.403 0.000 0.812 47 A HN 0.618 nan 8.150 nan 0.000 0.450 48 W N -1.839 119.503 121.300 0.071 0.000 2.883 48 W HA 0.662 5.272 4.660 -0.084 0.000 0.335 48 W C 0.066 176.529 176.519 -0.093 0.000 1.083 48 W CA -0.590 56.761 57.345 0.011 0.000 1.233 48 W CB 1.403 30.864 29.460 0.002 0.000 1.412 48 W HN 0.188 nan 8.180 nan 0.000 0.490 49 A N 1.527 124.312 122.820 -0.059 0.000 2.257 49 A HA 0.340 4.609 4.320 -0.085 0.000 0.289 49 A C -0.020 177.521 177.584 -0.071 0.000 1.095 49 A CA -0.414 51.359 52.037 -0.440 0.000 0.836 49 A CB 0.278 18.837 19.000 -0.736 0.000 1.111 49 A HN 0.611 nan 8.150 nan 0.000 0.497 50 D N 0.419 120.809 120.400 -0.017 0.000 2.586 50 D HA -0.033 4.556 4.640 -0.085 0.000 0.234 50 D C 1.675 178.061 176.300 0.142 0.000 1.132 50 D CA 1.116 55.228 54.000 0.186 0.000 0.860 50 D CB 0.723 41.829 40.800 0.509 0.000 1.159 50 D HN 0.577 nan 8.370 nan 0.000 0.490 51 T N 1.790 116.407 114.554 0.105 0.000 3.007 51 T HA -0.179 4.120 4.350 -0.085 0.000 0.270 51 T C 2.056 176.802 174.700 0.078 0.000 1.107 51 T CA 0.124 62.265 62.100 0.068 0.000 1.118 51 T CB -0.091 68.791 68.868 0.023 0.000 0.889 51 T HN 0.407 nan 8.240 nan 0.000 0.506 52 I N 1.839 122.472 120.570 0.106 0.000 2.423 52 I HA -0.089 4.030 4.170 -0.085 0.000 0.254 52 I C 2.420 178.613 176.117 0.127 0.000 1.151 52 I CA 0.946 62.309 61.300 0.104 0.000 1.421 52 I CB -0.351 37.706 38.000 0.094 0.000 1.079 52 I HN 0.159 nan 8.210 nan 0.000 0.431 53 R N -0.769 119.821 120.500 0.151 0.000 2.237 53 R HA -0.051 4.238 4.340 -0.085 0.000 0.219 53 R C 2.025 178.390 176.300 0.108 0.000 1.080 53 R CA 1.100 57.286 56.100 0.145 0.000 0.995 53 R CB -0.277 30.109 30.300 0.144 0.000 0.875 53 R HN 0.293 nan 8.270 nan 0.000 0.462 54 V N 0.891 120.861 119.914 0.094 0.000 2.809 54 V HA -0.123 3.947 4.120 -0.085 0.000 0.256 54 V C 0.908 177.052 176.094 0.082 0.000 1.080 54 V CA 1.082 63.430 62.300 0.080 0.000 1.102 54 V CB -0.378 31.485 31.823 0.066 0.000 0.705 54 V HN 0.243 nan 8.190 nan 0.000 0.475 55 Q N 1.175 121.033 119.800 0.097 0.000 2.313 55 Q HA 0.119 4.408 4.340 -0.085 0.000 0.266 55 Q C -1.247 174.819 176.000 0.108 0.000 0.989 55 Q CA -1.584 54.285 55.803 0.110 0.000 0.890 55 Q CB 0.583 29.413 28.738 0.152 0.000 1.200 55 Q HN 0.254 nan 8.270 nan 0.000 0.396 56 P HA -0.089 nan 4.420 nan 0.000 0.221 56 P C -0.080 177.267 177.300 0.080 0.000 1.150 56 P CA 1.319 64.466 63.100 0.078 0.000 0.800 56 P CB 0.674 32.412 31.700 0.064 0.000 0.787 57 N N -2.856 115.909 118.700 0.109 0.000 2.428 57 N HA 0.003 4.692 4.740 -0.085 0.000 0.249 57 N C 1.497 177.097 175.510 0.150 0.000 1.092 57 N CA -0.314 52.798 53.050 0.103 0.000 0.833 57 N CB -0.752 37.786 38.487 0.085 0.000 1.575 57 N HN -0.159 nan 8.380 nan 0.000 0.476 58 Y N 3.246 123.587 120.300 0.067 0.000 2.139 58 Y HA -0.110 4.391 4.550 -0.082 0.000 0.282 58 Y C -1.197 174.753 175.900 0.084 0.000 1.179 58 Y CA 1.832 59.979 58.100 0.078 0.000 1.161 58 Y CB -1.073 37.424 38.460 0.062 0.000 0.970 58 Y HN 0.088 nan 8.280 nan 0.000 0.511 59 P HA -0.164 nan 4.420 nan 0.000 0.219 59 P C 1.343 178.590 177.300 -0.088 0.000 1.146 59 P CA 1.656 64.682 63.100 -0.123 0.000 0.808 59 P CB -0.107 31.616 31.700 0.038 0.000 0.779 60 Q N -0.929 118.885 119.800 0.025 0.000 2.170 60 Q HA -0.138 4.151 4.340 -0.085 0.000 0.203 60 Q C 2.049 178.191 176.000 0.236 0.000 0.976 60 Q CA 1.077 56.970 55.803 0.150 0.000 0.858 60 Q CB -0.980 27.857 28.738 0.165 0.000 0.907 60 Q HN 0.300 nan 8.270 nan 0.000 0.433 61 L N 0.657 121.947 121.223 0.111 0.000 2.049 61 L HA -0.057 4.232 4.340 -0.085 0.000 0.203 61 L C 2.200 178.914 176.870 -0.260 0.000 1.074 61 L CA 2.173 57.009 54.840 -0.007 0.000 0.749 61 L CB -0.767 41.309 42.059 0.030 0.000 0.907 61 L HN 0.163 nan 8.230 nan 0.000 0.439 62 S N -1.302 114.099 115.700 -0.498 0.000 2.555 62 S HA 0.024 4.443 4.470 -0.085 0.000 0.230 62 S C 1.529 175.908 174.600 -0.369 0.000 0.978 62 S CA 0.197 58.109 58.200 -0.480 0.000 0.934 62 S CB -0.286 62.463 63.200 -0.753 0.000 0.766 62 S HN 0.463 nan 8.310 nan 0.000 0.533 63 R N 1.323 121.627 120.500 -0.327 0.000 2.572 63 R HA 0.248 4.537 4.340 -0.085 0.000 0.370 63 R C 0.182 176.360 176.300 -0.203 0.000 1.005 63 R CA -0.175 55.719 56.100 -0.344 0.000 1.146 63 R CB 0.179 30.206 30.300 -0.454 0.000 1.390 63 R HN 0.687 nan 8.270 nan 0.000 0.553 64 R N 0.726 121.091 120.500 -0.225 0.000 2.774 64 R HA 0.112 4.401 4.340 -0.085 0.000 0.269 64 R C -0.262 175.845 176.300 -0.322 0.000 1.068 64 R CA -0.209 55.718 56.100 -0.288 0.000 1.180 64 R CB 0.199 30.234 30.300 -0.441 0.000 1.077 64 R HN -0.144 nan 8.270 nan 0.000 0.513 65 N N -1.028 117.353 118.700 -0.532 0.000 2.741 65 N HA -0.162 4.527 4.740 -0.085 0.000 0.251 65 N C -1.166 174.206 175.510 -0.231 0.000 1.112 65 N CA 1.261 53.931 53.050 -0.633 0.000 0.750 65 N CB -1.078 37.317 38.487 -0.154 0.000 1.119 65 N HN 0.527 nan 8.380 nan 0.000 0.561 66 L N 0.212 121.303 121.223 -0.219 0.000 2.330 66 L HA 0.416 4.706 4.340 -0.085 0.000 0.271 66 L C 0.536 177.373 176.870 -0.055 0.000 1.013 66 L CA -0.804 54.060 54.840 0.040 0.000 0.816 66 L CB 1.394 43.571 42.059 0.196 0.000 1.287 66 L HN 0.131 nan 8.230 nan 0.000 0.435 67 H N 1.130 120.353 119.070 0.255 0.000 2.458 67 H HA 0.501 5.006 4.556 -0.085 0.000 0.330 67 H C -0.534 174.894 175.328 0.166 0.000 1.111 67 H CA -0.696 55.474 56.048 0.203 0.000 1.245 67 H CB 1.977 31.852 29.762 0.188 0.000 1.456 67 H HN 0.628 nan 8.280 nan 0.000 0.488 68 A N 3.976 126.899 122.820 0.171 0.000 2.258 68 A HA 0.387 4.656 4.320 -0.085 0.000 0.316 68 A C -0.686 176.852 177.584 -0.076 0.000 1.279 68 A CA -0.585 51.434 52.037 -0.029 0.000 0.876 68 A CB 0.376 19.278 19.000 -0.164 0.000 1.170 68 A HN 0.482 nan 8.150 nan 0.000 0.520 69 L N 2.741 123.889 121.223 -0.125 0.000 2.322 69 L HA 0.718 5.007 4.340 -0.085 0.000 0.281 69 L C -0.043 176.732 176.870 -0.159 0.000 1.014 69 L CA 0.091 54.863 54.840 -0.114 0.000 0.815 69 L CB 2.066 44.085 42.059 -0.067 0.000 1.247 69 L HN 0.470 nan 8.230 nan 0.000 0.421 70 S N 5.386 120.996 115.700 -0.151 0.000 2.498 70 S HA 0.803 5.222 4.470 -0.085 0.000 0.324 70 S C -1.196 173.329 174.600 -0.126 0.000 1.071 70 S CA -0.454 57.663 58.200 -0.138 0.000 1.113 70 S CB 0.224 63.276 63.200 -0.246 0.000 0.976 70 S HN 0.649 nan 8.310 nan 0.000 0.462 71 L N 5.089 126.254 121.223 -0.097 0.000 2.549 71 L HA 0.544 4.833 4.340 -0.085 0.000 0.259 71 L C -1.118 175.690 176.870 -0.102 0.000 0.934 71 L CA -0.392 54.384 54.840 -0.106 0.000 0.865 71 L CB 2.037 44.032 42.059 -0.107 0.000 1.352 71 L HN 0.579 nan 8.230 nan 0.000 0.410 72 N N 4.534 123.178 118.700 -0.094 0.000 2.448 72 N HA 0.181 4.870 4.740 -0.085 0.000 0.250 72 N C 0.985 176.396 175.510 -0.165 0.000 1.136 72 N CA -0.141 52.859 53.050 -0.084 0.000 0.953 72 N CB 0.379 38.846 38.487 -0.033 0.000 1.251 72 N HN 0.753 nan 8.380 nan 0.000 0.502 73 I N -0.641 119.714 120.570 -0.358 0.000 3.291 73 I HA 0.079 4.198 4.170 -0.085 0.000 0.279 73 I C 0.082 175.785 176.117 -0.689 0.000 1.294 73 I CA 0.680 61.607 61.300 -0.621 0.000 1.428 73 I CB -0.227 37.061 38.000 -1.187 0.000 1.070 73 I HN 0.090 nan 8.210 nan 0.000 0.478 74 F N 1.447 121.264 119.950 -0.222 0.000 2.731 74 F HA 0.382 4.858 4.527 -0.085 0.000 0.298 74 F C 1.088 176.828 175.800 -0.101 0.000 1.106 74 F CA -0.071 57.817 58.000 -0.187 0.000 1.329 74 F CB 0.210 39.077 39.000 -0.222 0.000 1.100 74 F HN -0.072 nan 8.300 nan 0.000 0.592 75 K N 1.010 121.444 120.400 0.056 0.000 2.413 75 K HA 0.225 4.494 4.320 -0.085 0.000 0.257 75 K C -0.391 176.217 176.600 0.014 0.000 0.946 75 K CA -0.405 55.905 56.287 0.039 0.000 0.823 75 K CB 0.898 33.417 32.500 0.032 0.000 1.109 75 K HN -0.057 nan 8.250 nan 0.000 0.427 76 D N 2.601 123.014 120.400 0.023 0.000 3.740 76 D HA -0.288 4.301 4.640 -0.085 0.000 0.147 76 D C 0.800 177.111 176.300 0.019 0.000 0.885 76 D CA 1.741 55.754 54.000 0.020 0.000 1.051 76 D CB -0.281 40.527 40.800 0.014 0.000 0.480 76 D HN 0.724 nan 8.370 nan 0.000 0.469 77 E N 0.611 120.819 120.200 0.014 0.000 2.268 77 E HA 0.083 4.382 4.350 -0.085 0.000 0.195 77 E C 2.051 178.642 176.600 -0.015 0.000 0.995 77 E CA 1.236 57.648 56.400 0.020 0.000 0.836 77 E CB -0.500 29.213 29.700 0.021 0.000 0.763 77 E HN 0.513 nan 8.360 nan 0.000 0.491 78 G N 0.606 109.383 108.800 -0.039 0.000 2.408 78 G HA2 -0.300 3.609 3.960 -0.085 0.000 0.217 78 G HA3 -0.300 3.609 3.960 -0.085 0.000 0.217 78 G C 1.562 176.433 174.900 -0.048 0.000 1.150 78 G CA 0.571 45.629 45.100 -0.070 0.000 0.776 78 G HN 0.154 nan 8.290 nan 0.000 0.542 79 R N 0.539 121.022 120.500 -0.028 0.000 2.075 79 R HA -0.037 4.252 4.340 -0.085 0.000 0.232 79 R C 2.401 178.719 176.300 0.030 0.000 1.126 79 R CA 1.502 57.600 56.100 -0.002 0.000 0.963 79 R CB -0.253 30.055 30.300 0.012 0.000 0.858 79 R HN 0.454 nan 8.270 nan 0.000 0.435 80 E N -0.040 120.177 120.200 0.028 0.000 2.051 80 E HA -0.196 4.103 4.350 -0.085 0.000 0.192 80 E C 1.957 178.590 176.600 0.056 0.000 0.991 80 E CA 1.313 57.739 56.400 0.045 0.000 0.799 80 E CB -0.127 29.630 29.700 0.096 0.000 0.748 80 E HN 0.450 nan 8.360 nan 0.000 0.449 81 A N 1.006 123.859 122.820 0.055 0.000 1.898 81 A HA -0.180 4.089 4.320 -0.085 0.000 0.216 81 A C 1.989 179.561 177.584 -0.020 0.000 1.181 81 A CA 1.098 53.141 52.037 0.010 0.000 0.620 81 A CB -0.756 18.082 19.000 -0.270 0.000 0.819 81 A HN 0.361 nan 8.150 nan 0.000 0.442 82 F N 0.644 120.488 119.950 -0.177 0.000 2.075 82 F HA -0.151 4.325 4.527 -0.085 0.000 0.297 82 F C 1.869 177.509 175.800 -0.266 0.000 1.113 82 F CA 1.872 59.735 58.000 -0.229 0.000 1.218 82 F CB -0.182 38.649 39.000 -0.280 0.000 0.984 82 F HN 0.131 nan 8.300 nan 0.000 0.472 83 L N 0.215 121.174 121.223 -0.440 0.000 2.201 83 L HA -0.183 4.106 4.340 -0.085 0.000 0.212 83 L C 2.362 178.893 176.870 -0.565 0.000 1.105 83 L CA 1.321 55.718 54.840 -0.739 0.000 0.775 83 L CB -0.675 40.837 42.059 -0.912 0.000 0.913 83 L HN 0.136 nan 8.230 nan 0.000 0.440 84 K N 0.612 120.847 120.400 -0.276 0.000 2.057 84 K HA -0.127 4.142 4.320 -0.085 0.000 0.206 84 K C 0.965 177.484 176.600 -0.135 0.000 1.050 84 K CA 0.759 56.986 56.287 -0.101 0.000 0.935 84 K CB -0.358 32.170 32.500 0.048 0.000 0.715 84 K HN -0.025 nan 8.250 nan 0.000 0.439 88 T N -0.615 113.901 114.554 -0.063 0.000 3.129 88 T HA 0.217 4.516 4.350 -0.085 0.000 0.267 88 T C 0.474 175.140 174.700 -0.058 0.000 1.018 88 T CA -0.144 61.925 62.100 -0.052 0.000 0.903 88 T CB 0.403 69.241 68.868 -0.050 0.000 1.067 88 T HN -0.169 nan 8.240 nan 0.000 0.549 89 T N 2.681 117.191 114.554 -0.073 0.000 2.806 89 T HA 0.246 4.545 4.350 -0.085 0.000 0.290 89 T C 0.426 175.106 174.700 -0.032 0.000 0.966 89 T CA -0.563 61.498 62.100 -0.065 0.000 1.060 89 T CB 1.419 70.226 68.868 -0.101 0.000 0.927 89 T HN 0.151 nan 8.240 nan 0.000 0.485 90 D N 1.965 122.347 120.400 -0.030 0.000 2.162 90 D HA 0.124 4.713 4.640 -0.085 0.000 0.205 90 D C 0.509 176.807 176.300 -0.004 0.000 0.964 90 D CA 0.995 54.988 54.000 -0.012 0.000 0.847 90 D CB 0.572 41.360 40.800 -0.020 0.000 0.988 90 D HN 0.427 nan 8.370 nan 0.000 0.480 91 I N 0.295 120.836 120.570 -0.048 0.000 2.533 91 I HA 0.224 4.343 4.170 -0.085 0.000 0.290 91 I C -1.305 174.820 176.117 0.013 0.000 1.056 91 I CA -0.953 60.311 61.300 -0.061 0.000 1.057 91 I CB 2.674 40.531 38.000 -0.237 0.000 1.240 91 I HN -0.249 nan 8.210 nan 0.000 0.423 92 F N 7.913 127.793 119.950 -0.117 0.000 2.427 92 F HA 0.643 5.120 4.527 -0.083 0.000 0.348 92 F C -0.909 174.820 175.800 -0.118 0.000 1.125 92 F CA -0.889 57.055 58.000 -0.094 0.000 0.989 92 F CB 0.916 39.868 39.000 -0.080 0.000 1.165 92 F HN 0.180 nan 8.300 nan 0.000 0.442 93 I N 5.677 125.903 120.570 -0.573 0.000 2.354 93 I HA 0.349 4.468 4.170 -0.085 0.000 0.292 93 I C -1.114 174.509 176.117 -0.823 0.000 0.989 93 I CA -0.550 60.416 61.300 -0.555 0.000 1.188 93 I CB 1.616 39.488 38.000 -0.213 0.000 1.342 93 I HN 0.599 nan 8.210 nan 0.000 0.457 94 E N 6.052 125.774 120.200 -0.796 0.000 2.272 94 E HA 0.803 5.102 4.350 -0.085 0.000 0.269 94 E C -1.425 175.050 176.600 -0.209 0.000 0.877 94 E CA -0.914 55.150 56.400 -0.560 0.000 0.755 94 E CB 1.967 31.092 29.700 -0.959 0.000 1.192 94 E HN 0.552 nan 8.360 nan 0.000 0.422 95 A N 2.452 125.252 122.820 -0.034 0.000 2.303 95 A HA 0.768 5.037 4.320 -0.085 0.000 0.320 95 A C -0.448 177.206 177.584 0.117 0.000 1.192 95 A CA -0.498 51.552 52.037 0.022 0.000 0.821 95 A CB 1.205 20.201 19.000 -0.007 0.000 1.188 95 A HN 0.518 nan 8.150 nan 0.000 0.492 96 S N 0.580 116.357 115.700 0.128 0.000 2.643 96 S HA 0.367 4.786 4.470 -0.085 0.000 0.270 96 S C -0.949 173.722 174.600 0.117 0.000 1.166 96 S CA -0.705 57.600 58.200 0.175 0.000 0.815 96 S CB 1.209 64.616 63.200 0.346 0.000 1.139 96 S HN 0.627 nan 8.310 nan 0.000 0.472 97 K N 2.141 122.601 120.400 0.100 0.000 2.165 97 K HA 0.345 4.615 4.320 -0.085 0.000 0.270 97 K C 1.045 177.703 176.600 0.097 0.000 1.091 97 K CA 0.749 57.089 56.287 0.087 0.000 1.019 97 K CB -0.534 32.000 32.500 0.058 0.000 1.101 97 K HN 0.852 nan 8.250 nan 0.000 0.397 98 G N 4.675 113.542 108.800 0.110 0.000 2.596 98 G HA2 -0.275 3.635 3.960 -0.085 0.000 0.295 98 G HA3 -0.275 3.635 3.960 -0.085 0.000 0.295 98 G C -2.061 172.883 174.900 0.074 0.000 1.240 98 G CA -0.415 44.744 45.100 0.097 0.000 0.985 98 G HN 0.525 nan 8.290 nan 0.000 0.555 99 P HA 0.431 nan 4.420 nan 0.000 0.226 99 P C 0.899 178.249 177.300 0.083 0.000 1.758 99 P CA 0.945 64.063 63.100 0.029 0.000 0.896 99 P CB 0.193 31.907 31.700 0.023 0.000 1.784 100 A N -0.211 122.684 122.820 0.125 0.000 1.933 100 A HA -0.180 4.089 4.320 -0.085 0.000 0.218 100 A C 1.722 179.358 177.584 0.086 0.000 1.175 100 A CA 1.219 53.305 52.037 0.081 0.000 0.628 100 A CB -1.429 17.617 19.000 0.076 0.000 0.814 100 A HN 0.143 nan 8.150 nan 0.000 0.444 101 F N 0.168 120.170 119.950 0.087 0.000 2.102 101 F HA -0.099 4.377 4.527 -0.085 0.000 0.298 101 F C 2.800 178.687 175.800 0.147 0.000 1.105 101 F CA 1.034 59.167 58.000 0.220 0.000 1.239 101 F CB -0.650 38.560 39.000 0.350 0.000 0.991 101 F HN 0.262 nan 8.300 nan 0.000 0.474 102 A N 0.034 123.011 122.820 0.260 0.000 1.883 102 A HA -0.218 4.051 4.320 -0.085 0.000 0.217 102 A C 2.276 179.910 177.584 0.082 0.000 1.186 102 A CA 1.765 53.889 52.037 0.146 0.000 0.624 102 A CB -0.744 18.307 19.000 0.085 0.000 0.822 102 A HN 0.327 nan 8.150 nan 0.000 0.444 103 R N -0.870 119.655 120.500 0.042 0.000 2.193 103 R HA -0.041 4.248 4.340 -0.085 0.000 0.229 103 R C 1.643 177.913 176.300 -0.049 0.000 1.110 103 R CA 1.264 57.361 56.100 -0.006 0.000 0.988 103 R CB -0.157 30.128 30.300 -0.023 0.000 0.871 103 R HN 0.455 nan 8.270 nan 0.000 0.458 104 R N -0.847 119.599 120.500 -0.090 0.000 2.359 104 R HA 0.132 4.421 4.340 -0.085 0.000 0.231 104 R C 0.807 177.113 176.300 0.009 0.000 0.913 104 R CA 0.482 56.488 56.100 -0.157 0.000 1.075 104 R CB 0.965 30.935 30.300 -0.550 0.000 1.087 104 R HN 0.357 nan 8.270 nan 0.000 0.515 105 G N 1.134 109.973 108.800 0.065 0.000 2.194 105 G HA2 -0.249 3.660 3.960 -0.085 0.000 0.236 105 G HA3 -0.249 3.660 3.960 -0.085 0.000 0.236 105 G C 0.276 175.270 174.900 0.157 0.000 0.987 105 G CA -0.406 44.755 45.100 0.102 0.000 0.635 105 G HN 0.267 nan 8.290 nan 0.000 0.520 106 I N 3.619 124.327 120.570 0.231 0.000 2.243 106 I HA 0.253 4.372 4.170 -0.085 0.000 0.289 106 I C 1.275 177.578 176.117 0.310 0.000 1.140 106 I CA 0.184 61.664 61.300 0.299 0.000 1.289 106 I CB 0.022 38.267 38.000 0.408 0.000 1.498 106 I HN 0.302 nan 8.210 nan 0.000 0.561 107 T N -1.276 113.391 114.554 0.189 0.000 2.849 107 T HA 0.138 4.437 4.350 -0.085 0.000 0.284 107 T C 0.982 175.706 174.700 0.040 0.000 1.004 107 T CA -0.669 61.507 62.100 0.125 0.000 1.021 107 T CB 1.542 70.465 68.868 0.091 0.000 1.013 107 T HN 0.294 nan 8.240 nan 0.000 0.527 108 D N 0.740 121.091 120.400 -0.082 0.000 2.158 108 D HA -0.099 4.490 4.640 -0.085 0.000 0.197 108 D C 1.939 177.963 176.300 -0.461 0.000 0.995 108 D CA 1.381 55.088 54.000 -0.488 0.000 0.846 108 D CB -0.229 40.144 40.800 -0.712 0.000 0.941 108 D HN 0.706 nan 8.370 nan 0.000 0.456 109 E N 0.218 120.391 120.200 -0.045 0.000 2.058 109 E HA -0.115 4.184 4.350 -0.085 0.000 0.194 109 E C 2.332 179.024 176.600 0.154 0.000 0.997 109 E CA 0.382 56.894 56.400 0.186 0.000 0.801 109 E CB -0.404 29.404 29.700 0.180 0.000 0.746 109 E HN 0.091 nan 8.360 nan 0.000 0.450 110 V N 0.717 120.696 119.914 0.109 0.000 2.343 110 V HA -0.258 3.811 4.120 -0.085 0.000 0.247 110 V C 2.240 178.444 176.094 0.182 0.000 1.051 110 V CA 1.570 63.962 62.300 0.153 0.000 1.036 110 V CB -0.479 31.440 31.823 0.160 0.000 0.654 110 V HN 0.244 nan 8.190 nan 0.000 0.451 111 L N -1.549 119.703 121.223 0.048 0.000 2.042 111 L HA -0.198 4.091 4.340 -0.085 0.000 0.210 111 L C 2.502 179.418 176.870 0.076 0.000 1.076 111 L CA 1.706 56.530 54.840 -0.027 0.000 0.749 111 L CB -0.563 41.376 42.059 -0.201 0.000 0.893 111 L HN 0.420 nan 8.230 nan 0.000 0.432 112 W N 0.394 121.751 121.300 0.094 0.000 2.519 112 W HA -0.079 4.530 4.660 -0.085 0.000 0.266 112 W C 2.509 179.043 176.519 0.026 0.000 1.253 112 W CA 0.504 57.882 57.345 0.055 0.000 1.274 112 W CB -0.688 28.803 29.460 0.052 0.000 1.114 112 W HN 0.360 nan 8.180 nan 0.000 0.596 113 Q N -1.158 118.772 119.800 0.217 0.000 2.167 113 Q HA -0.168 4.121 4.340 -0.085 0.000 0.202 113 Q C 1.873 177.808 176.000 -0.108 0.000 0.970 113 Q CA 1.207 57.030 55.803 0.032 0.000 0.855 113 Q CB -0.231 28.490 28.738 -0.028 0.000 0.911 113 Q HN 0.411 nan 8.270 nan 0.000 0.438 114 H N -1.140 117.956 119.070 0.044 0.000 2.486 114 H HA 0.123 4.628 4.556 -0.085 0.000 0.287 114 H C 0.384 175.713 175.328 0.002 0.000 1.010 114 H CA 0.622 56.667 56.048 -0.005 0.000 1.324 114 H CB 0.586 30.309 29.762 -0.065 0.000 1.446 114 H HN 0.064 nan 8.280 nan 0.000 0.537 115 N N 0.080 118.874 118.700 0.157 0.000 2.594 115 N HA 0.111 4.800 4.740 -0.085 0.000 0.280 115 N C -2.458 173.189 175.510 0.228 0.000 1.156 115 N CA -1.780 51.347 53.050 0.129 0.000 0.831 115 N CB 1.694 40.227 38.487 0.078 0.000 1.379 115 N HN -0.167 nan 8.380 nan 0.000 0.536 116 P HA 0.053 nan 4.420 nan 0.000 0.233 116 P C 0.445 177.737 177.300 -0.013 0.000 1.167 116 P CA 0.931 64.077 63.100 0.076 0.000 0.770 116 P CB 0.423 32.115 31.700 -0.012 0.000 0.837 117 K N -1.052 119.381 120.400 0.055 0.000 2.426 117 K HA 0.085 4.354 4.320 -0.085 0.000 0.193 117 K C 0.540 177.213 176.600 0.122 0.000 1.028 117 K CA -0.359 55.949 56.287 0.035 0.000 1.047 117 K CB -0.233 32.279 32.500 0.020 0.000 0.821 117 K HN 0.091 nan 8.250 nan 0.000 0.513 118 L N 2.015 123.389 121.223 0.251 0.000 2.499 118 L HA -0.020 4.269 4.340 -0.085 0.000 0.273 118 L C -0.448 176.624 176.870 0.336 0.000 1.195 118 L CA 0.385 55.382 54.840 0.262 0.000 0.882 118 L CB 0.658 42.859 42.059 0.236 0.000 1.133 118 L HN -0.230 nan 8.230 nan 0.000 0.483 119 V N 7.554 127.585 119.914 0.195 0.000 2.406 119 V HA 0.306 4.375 4.120 -0.085 0.000 0.272 119 V C 0.299 176.460 176.094 0.112 0.000 1.043 119 V CA -0.213 62.191 62.300 0.173 0.000 0.915 119 V CB 0.850 32.741 31.823 0.113 0.000 0.988 119 V HN 0.556 nan 8.190 nan 0.000 0.466 120 I N 4.680 125.301 120.570 0.086 0.000 2.355 120 I HA 0.650 4.769 4.170 -0.085 0.000 0.288 120 I C 0.304 176.289 176.117 -0.221 0.000 0.999 120 I CA -0.428 60.813 61.300 -0.097 0.000 1.163 120 I CB 1.652 39.541 38.000 -0.184 0.000 1.316 120 I HN 0.610 nan 8.210 nan 0.000 0.454 121 A N 6.205 128.838 122.820 -0.312 0.000 2.258 121 A HA 0.532 4.801 4.320 -0.085 0.000 0.316 121 A C -0.669 176.680 177.584 -0.392 0.000 1.279 121 A CA -0.511 51.373 52.037 -0.254 0.000 0.876 121 A CB 0.147 19.073 19.000 -0.123 0.000 1.170 121 A HN 0.668 nan 8.150 nan 0.000 0.520 122 H N 3.226 122.239 119.070 -0.094 0.000 2.597 122 H HA 0.288 4.793 4.556 -0.085 0.000 0.303 122 H C -0.920 174.372 175.328 -0.060 0.000 1.057 122 H CA -0.121 55.865 56.048 -0.103 0.000 1.261 122 H CB 1.230 30.966 29.762 -0.043 0.000 1.397 122 H HN 0.517 nan 8.280 nan 0.000 0.461 123 L N 3.661 124.897 121.223 0.023 0.000 2.265 123 L HA 0.223 4.512 4.340 -0.085 0.000 0.289 123 L C 0.134 177.019 176.870 0.024 0.000 1.033 123 L CA -0.289 54.555 54.840 0.007 0.000 0.814 123 L CB 0.743 42.780 42.059 -0.036 0.000 1.203 123 L HN 0.604 nan 8.230 nan 0.000 0.423 124 S N 1.199 116.914 115.700 0.026 0.000 2.661 124 S HA 0.521 4.940 4.470 -0.085 0.000 0.285 124 S C 0.683 175.278 174.600 -0.009 0.000 1.138 124 S CA -0.184 58.037 58.200 0.035 0.000 0.855 124 S CB 1.569 64.820 63.200 0.083 0.000 1.136 124 S HN 0.578 nan 8.310 nan 0.000 0.484 125 G N -0.186 108.603 108.800 -0.019 0.000 2.408 125 G HA2 0.076 3.985 3.960 -0.085 0.000 0.217 125 G HA3 0.076 3.985 3.960 -0.085 0.000 0.217 125 G C 0.416 175.081 174.900 -0.391 0.000 1.150 125 G CA 0.534 45.491 45.100 -0.239 0.000 0.776 125 G HN 0.625 nan 8.290 nan 0.000 0.542 126 F N -0.058 119.955 119.950 0.104 0.000 2.798 126 F HA 0.459 4.936 4.527 -0.083 0.000 0.328 126 F C 1.101 177.002 175.800 0.169 0.000 1.098 126 F CA 0.255 58.357 58.000 0.170 0.000 1.172 126 F CB 1.339 40.327 39.000 -0.021 0.000 1.072 126 F HN 0.413 nan 8.300 nan 0.000 0.555 127 G N 0.490 109.411 108.800 0.202 0.000 2.555 127 G HA2 -0.123 3.786 3.960 -0.085 0.000 0.686 127 G HA3 -0.123 3.786 3.960 -0.085 0.000 0.686 127 G C -0.054 174.895 174.900 0.082 0.000 1.275 127 G CA -0.742 44.410 45.100 0.086 0.000 0.871 127 G HN -0.115 nan 8.290 nan 0.000 0.603 128 Q N -1.028 118.820 119.800 0.079 0.000 2.378 128 Q HA 0.116 4.405 4.340 -0.085 0.000 0.205 128 Q C 0.763 176.883 176.000 0.199 0.000 0.954 128 Q CA 1.990 57.855 55.803 0.103 0.000 0.901 128 Q CB 0.044 28.831 28.738 0.082 0.000 0.981 128 Q HN 0.924 nan 8.270 nan 0.000 0.483 129 Y N -3.729 116.621 120.300 0.082 0.000 2.638 129 Y HA 0.679 5.179 4.550 -0.084 0.000 0.335 129 Y C 0.146 176.118 175.900 0.119 0.000 1.155 129 Y CA -0.549 57.602 58.100 0.084 0.000 1.046 129 Y CB 0.867 39.369 38.460 0.070 0.000 1.303 129 Y HN -0.035 nan 8.280 nan 0.000 0.460 130 G N 0.607 109.494 108.800 0.146 0.000 2.530 130 G HA2 0.363 4.272 3.960 -0.085 0.000 0.081 130 G HA3 0.363 4.272 3.960 -0.085 0.000 0.081 130 G C -0.776 174.210 174.900 0.143 0.000 1.062 130 G CA -0.137 45.005 45.100 0.070 0.000 1.108 130 G HN 1.276 nan 8.290 nan 0.000 0.466 131 T N -1.066 113.564 114.554 0.127 0.000 2.927 131 T HA 0.623 4.922 4.350 -0.085 0.000 0.281 131 T C 0.726 175.469 174.700 0.072 0.000 0.998 131 T CA 0.210 62.381 62.100 0.118 0.000 1.019 131 T CB 2.159 71.122 68.868 0.159 0.000 1.061 131 T HN 0.303 nan 8.240 nan 0.000 0.518 132 E N 0.213 120.434 120.200 0.034 0.000 2.204 132 E HA -0.119 4.180 4.350 -0.085 0.000 0.194 132 E C 1.763 178.313 176.600 -0.083 0.000 0.989 132 E CA 0.873 57.266 56.400 -0.011 0.000 0.824 132 E CB -0.057 29.636 29.700 -0.012 0.000 0.756 132 E HN 0.902 nan 8.360 nan 0.000 0.477 133 E N -0.596 119.524 120.200 -0.134 0.000 2.152 133 E HA -0.142 4.157 4.350 -0.085 0.000 0.192 133 E C 1.053 177.314 176.600 -0.566 0.000 0.983 133 E CA 0.769 56.956 56.400 -0.355 0.000 0.818 133 E CB 0.165 29.587 29.700 -0.463 0.000 0.758 133 E HN 0.266 nan 8.360 nan 0.000 0.467 134 Y N -0.904 119.230 120.300 -0.276 0.000 2.558 134 Y HA 0.122 4.622 4.550 -0.084 0.000 0.273 134 Y C 2.422 178.071 175.900 -0.418 0.000 1.100 134 Y CA 0.730 58.492 58.100 -0.564 0.000 1.276 134 Y CB 0.053 38.139 38.460 -0.623 0.000 1.196 134 Y HN -0.041 nan 8.280 nan 0.000 0.527 135 T N 0.592 115.139 114.554 -0.011 0.000 2.759 135 T HA -0.152 4.147 4.350 -0.085 0.000 0.269 135 T C 1.192 175.930 174.700 0.064 0.000 1.042 135 T CA 1.572 63.713 62.100 0.068 0.000 1.140 135 T CB -0.277 68.636 68.868 0.076 0.000 0.864 135 T HN 0.327 nan 8.240 nan 0.000 0.455 136 N N 1.051 119.751 118.700 -0.000 0.000 2.276 136 N HA 0.220 4.909 4.740 -0.085 0.000 0.212 136 N C -0.158 175.358 175.510 0.010 0.000 1.127 136 N CA 0.014 53.072 53.050 0.012 0.000 0.834 136 N CB 0.327 38.809 38.487 -0.009 0.000 1.014 136 N HN 0.396 nan 8.380 nan 0.000 0.491 137 L N 2.009 123.238 121.223 0.009 0.000 2.418 137 L HA 0.330 4.619 4.340 -0.085 0.000 0.265 137 L C -1.789 175.203 176.870 0.203 0.000 1.143 137 L CA -1.569 53.302 54.840 0.052 0.000 0.809 137 L CB 0.463 42.453 42.059 -0.114 0.000 1.124 137 L HN -0.120 nan 8.230 nan 0.000 0.456 138 P HA 0.144 nan 4.420 nan 0.000 0.274 138 P C -1.183 176.238 177.300 0.202 0.000 1.231 138 P CA -0.501 62.705 63.100 0.176 0.000 0.790 138 P CB 1.019 32.858 31.700 0.231 0.000 0.951 139 A N 2.640 125.456 122.820 -0.007 0.000 2.320 139 A HA 0.531 4.800 4.320 -0.085 0.000 0.287 139 A C -1.090 176.343 177.584 -0.252 0.000 1.181 139 A CA -0.144 51.849 52.037 -0.073 0.000 0.831 139 A CB -0.283 18.651 19.000 -0.109 0.000 1.102 139 A HN 0.504 nan 8.150 nan 0.000 0.513 140 Y N 1.142 121.440 120.300 -0.003 0.000 2.457 140 Y HA 0.221 4.719 4.550 -0.087 0.000 0.343 140 Y C 1.117 177.028 175.900 0.018 0.000 0.994 140 Y CA -0.593 57.519 58.100 0.020 0.000 1.031 140 Y CB 2.068 40.559 38.460 0.052 0.000 1.246 140 Y HN 0.890 nan 8.280 nan 0.000 0.449 141 N N 0.473 119.282 118.700 0.181 0.000 2.037 141 N HA -0.261 4.428 4.740 -0.085 0.000 0.196 141 N C 1.650 177.251 175.510 0.153 0.000 1.034 141 N CA 2.888 56.026 53.050 0.146 0.000 0.861 141 N CB -0.083 38.532 38.487 0.214 0.000 1.039 141 N HN 0.803 nan 8.380 nan 0.000 0.427 142 T N -1.652 113.012 114.554 0.183 0.000 2.821 142 T HA -0.035 4.264 4.350 -0.085 0.000 0.267 142 T C 2.096 176.883 174.700 0.145 0.000 1.046 142 T CA 1.264 63.449 62.100 0.142 0.000 1.139 142 T CB -0.599 68.337 68.868 0.113 0.000 0.871 142 T HN 0.280 nan 8.240 nan 0.000 0.454 143 I N 1.777 122.445 120.570 0.164 0.000 2.252 143 I HA -0.060 4.060 4.170 -0.085 0.000 0.245 143 I C 3.219 179.422 176.117 0.143 0.000 1.102 143 I CA 1.084 62.486 61.300 0.169 0.000 1.385 143 I CB -0.627 37.496 38.000 0.205 0.000 1.064 143 I HN 0.325 nan 8.210 nan 0.000 0.414 144 A N 0.325 123.188 122.820 0.071 0.000 1.902 144 A HA -0.252 4.017 4.320 -0.085 0.000 0.217 144 A C 2.264 179.933 177.584 0.141 0.000 1.181 144 A CA 1.552 53.618 52.037 0.048 0.000 0.623 144 A CB -0.587 18.408 19.000 -0.009 0.000 0.818 144 A HN 0.470 nan 8.150 nan 0.000 0.443 145 Q N -0.754 119.132 119.800 0.143 0.000 2.050 145 Q HA -0.111 4.178 4.340 -0.085 0.000 0.202 145 Q C 2.487 178.611 176.000 0.206 0.000 0.980 145 Q CA 1.339 57.260 55.803 0.196 0.000 0.840 145 Q CB -0.395 28.471 28.738 0.214 0.000 0.898 145 Q HN 0.681 nan 8.270 nan 0.000 0.424 146 A N 0.479 123.412 122.820 0.188 0.000 1.908 146 A HA -0.190 4.079 4.320 -0.085 0.000 0.218 146 A C 1.776 179.484 177.584 0.207 0.000 1.181 146 A CA 1.214 53.357 52.037 0.177 0.000 0.627 146 A CB -0.658 18.447 19.000 0.176 0.000 0.818 146 A HN 0.416 nan 8.150 nan 0.000 0.445 147 F N 1.019 121.020 119.950 0.085 0.000 2.615 147 F HA 0.006 4.481 4.527 -0.086 0.000 0.297 147 F C 2.272 178.114 175.800 0.070 0.000 1.124 147 F CA 1.358 59.394 58.000 0.060 0.000 1.451 147 F CB 0.177 39.207 39.000 0.049 0.000 1.103 147 F HN 0.279 nan 8.300 nan 0.000 0.569 148 S N -1.371 114.444 115.700 0.192 0.000 2.524 148 S HA 0.336 4.755 4.470 -0.085 0.000 0.215 148 S C 1.662 176.340 174.600 0.129 0.000 0.986 148 S CA 0.282 58.595 58.200 0.188 0.000 0.911 148 S CB 0.057 63.389 63.200 0.220 0.000 0.805 148 S HN 0.579 nan 8.310 nan 0.000 0.501 149 G N 0.525 109.376 108.800 0.085 0.000 2.148 149 G HA2 -0.377 3.533 3.960 -0.085 0.000 0.254 149 G HA3 -0.377 3.533 3.960 -0.085 0.000 0.254 149 G C 0.263 175.221 174.900 0.098 0.000 0.981 149 G CA 0.516 45.644 45.100 0.047 0.000 0.670 149 G HN 0.545 nan 8.290 nan 0.000 0.528 150 Y N -0.038 120.281 120.300 0.031 0.000 2.243 150 Y HA 0.348 4.865 4.550 -0.056 0.000 0.293 150 Y C 2.694 178.615 175.900 0.035 0.000 1.124 150 Y CA 1.893 60.015 58.100 0.037 0.000 1.159 150 Y CB -0.235 38.255 38.460 0.051 0.000 1.008 150 Y HN 0.287 nan 8.280 nan 0.000 0.527 151 L N -0.718 120.607 121.223 0.171 0.000 2.017 151 L HA -0.210 4.079 4.340 -0.085 0.000 0.208 151 L C 2.223 179.095 176.870 0.002 0.000 1.073 151 L CA 1.410 56.305 54.840 0.091 0.000 0.745 151 L CB -0.441 41.682 42.059 0.107 0.000 0.894 151 L HN 0.286 nan 8.230 nan 0.000 0.432 152 I N 0.039 120.604 120.570 -0.010 0.000 2.567 152 I HA -0.310 3.809 4.170 -0.085 0.000 0.257 152 I C 2.403 178.468 176.117 -0.086 0.000 1.184 152 I CA 1.585 62.857 61.300 -0.047 0.000 1.451 152 I CB -0.236 37.731 38.000 -0.053 0.000 1.089 152 I HN 0.511 nan 8.210 nan 0.000 0.441 153 Q N -0.964 118.767 119.800 -0.114 0.000 2.356 153 Q HA 0.114 4.403 4.340 -0.085 0.000 0.205 153 Q C 0.335 176.231 176.000 -0.173 0.000 0.901 153 Q CA 0.036 55.749 55.803 -0.149 0.000 0.938 153 Q CB -0.197 28.453 28.738 -0.146 0.000 1.081 153 Q HN 0.448 nan 8.270 nan 0.000 0.517 154 N N 0.687 119.288 118.700 -0.164 0.000 2.489 154 N HA 0.464 5.153 4.740 -0.085 0.000 0.284 154 N C 0.152 175.607 175.510 -0.091 0.000 1.158 154 N CA 0.926 53.895 53.050 -0.135 0.000 0.965 154 N CB 1.573 39.995 38.487 -0.109 0.000 1.195 154 N HN 0.364 nan 8.380 nan 0.000 0.506 155 G N 0.890 109.640 108.800 -0.083 0.000 2.472 155 G HA2 -0.195 3.714 3.960 -0.085 0.000 0.205 155 G HA3 -0.195 3.714 3.960 -0.085 0.000 0.205 155 G C -1.154 173.692 174.900 -0.091 0.000 1.270 155 G CA -0.597 44.456 45.100 -0.078 0.000 0.974 155 G HN 0.561 nan 8.290 nan 0.000 0.542 156 D N -1.078 119.271 120.400 -0.085 0.000 2.332 156 D HA 0.573 5.162 4.640 -0.085 0.000 0.252 156 D C 2.070 178.317 176.300 -0.088 0.000 1.050 156 D CA 0.058 54.005 54.000 -0.088 0.000 0.970 156 D CB 1.704 42.459 40.800 -0.076 0.000 1.141 156 D HN 0.405 nan 8.370 nan 0.000 0.485 157 V N 1.216 121.075 119.914 -0.092 0.000 2.277 157 V HA -0.251 3.818 4.120 -0.085 0.000 0.253 157 V C 1.078 177.126 176.094 -0.076 0.000 1.067 157 V CA 2.062 64.307 62.300 -0.092 0.000 1.047 157 V CB -0.249 31.523 31.823 -0.085 0.000 0.649 157 V HN 0.582 nan 8.190 nan 0.000 0.447 158 D N -1.324 119.038 120.400 -0.063 0.000 2.440 158 D HA 0.220 4.809 4.640 -0.085 0.000 0.216 158 D C 0.492 176.763 176.300 -0.048 0.000 1.150 158 D CA 0.134 54.102 54.000 -0.052 0.000 0.832 158 D CB 0.853 41.627 40.800 -0.043 0.000 0.992 158 D HN 0.411 nan 8.370 nan 0.000 0.502 159 Q N 1.292 121.060 119.800 -0.054 0.000 2.786 159 Q HA 0.292 4.581 4.340 -0.085 0.000 0.240 159 Q C -2.822 173.146 176.000 -0.052 0.000 0.928 159 Q CA -1.643 54.131 55.803 -0.049 0.000 0.721 159 Q CB 2.083 30.792 28.738 -0.048 0.000 1.318 159 Q HN -0.158 nan 8.270 nan 0.000 0.474 163 A N 1.125 124.072 122.820 0.212 0.000 2.445 163 A HA 0.583 4.852 4.320 -0.085 0.000 0.242 163 A C -0.692 177.016 177.584 0.208 0.000 1.075 163 A CA 0.109 52.284 52.037 0.230 0.000 0.777 163 A CB 0.047 19.264 19.000 0.361 0.000 1.013 163 A HN 0.529 nan 8.150 nan 0.000 0.493 164 F N 2.801 122.747 119.950 -0.007 0.000 2.588 164 F HA 0.698 5.171 4.527 -0.091 0.000 0.310 164 F C -2.344 173.411 175.800 -0.075 0.000 1.082 164 F CA -1.883 56.065 58.000 -0.086 0.000 0.929 164 F CB 2.295 41.232 39.000 -0.105 0.000 1.254 164 F HN 0.471 nan 8.300 nan 0.000 0.455 165 P HA 0.343 nan 4.420 nan 0.000 0.300 165 P C -1.482 175.568 177.300 -0.416 0.000 1.326 165 P CA -0.188 62.170 63.100 -1.237 0.000 0.844 165 P CB 0.788 31.681 31.700 -1.344 0.000 0.992 166 Y N -0.127 120.019 120.300 -0.256 0.000 3.225 166 Y HA -0.271 4.232 4.550 -0.079 0.000 0.211 166 Y C 1.751 177.630 175.900 -0.035 0.000 1.223 166 Y CA 1.146 59.165 58.100 -0.135 0.000 1.284 166 Y CB -3.068 35.254 38.460 -0.230 0.000 1.367 166 Y HN 0.340 nan 8.280 nan 0.000 0.566 167 T N -1.147 113.460 114.554 0.089 0.000 2.699 167 T HA -0.276 4.023 4.350 -0.085 0.000 0.268 167 T C 2.104 176.877 174.700 0.121 0.000 1.036 167 T CA 1.706 63.870 62.100 0.107 0.000 1.147 167 T CB -0.271 68.678 68.868 0.134 0.000 0.862 167 T HN 0.708 nan 8.240 nan 0.000 0.446 168 A N 1.831 124.708 122.820 0.094 0.000 1.933 168 A HA -0.153 4.116 4.320 -0.085 0.000 0.218 168 A C 2.107 179.697 177.584 0.010 0.000 1.175 168 A CA 1.712 53.787 52.037 0.064 0.000 0.628 168 A CB -0.582 18.433 19.000 0.024 0.000 0.814 168 A HN 0.357 nan 8.150 nan 0.000 0.444 169 D N -1.176 119.170 120.400 -0.090 0.000 2.117 169 D HA -0.145 4.444 4.640 -0.085 0.000 0.197 169 D C 1.653 177.736 176.300 -0.361 0.000 0.987 169 D CA 1.412 55.254 54.000 -0.265 0.000 0.829 169 D CB -0.406 40.130 40.800 -0.440 0.000 0.961 169 D HN 0.614 nan 8.370 nan 0.000 0.460 170 Y N -0.258 119.879 120.300 -0.272 0.000 2.163 170 Y HA -0.100 4.398 4.550 -0.086 0.000 0.288 170 Y C 2.272 178.064 175.900 -0.180 0.000 1.136 170 Y CA 0.556 58.364 58.100 -0.487 0.000 1.147 170 Y CB -0.649 37.401 38.460 -0.684 0.000 0.987 170 Y HN -0.103 nan 8.280 nan 0.000 0.509 171 F N -0.039 119.926 119.950 0.025 0.000 2.095 171 F HA -0.261 4.209 4.527 -0.096 0.000 0.298 171 F C 2.566 178.370 175.800 0.006 0.000 1.104 171 F CA 1.761 59.767 58.000 0.009 0.000 1.232 171 F CB -0.998 37.961 39.000 -0.069 0.000 0.987 171 F HN -0.108 nan 8.300 nan 0.000 0.475 172 S N -0.336 115.465 115.700 0.169 0.000 2.368 172 S HA -0.118 4.301 4.470 -0.085 0.000 0.224 172 S C 2.456 177.100 174.600 0.073 0.000 1.029 172 S CA 1.159 59.401 58.200 0.070 0.000 0.988 172 S CB -1.132 62.067 63.200 -0.001 0.000 0.838 172 S HN 0.493 nan 8.310 nan 0.000 0.462 173 G N 1.806 110.659 108.800 0.089 0.000 2.421 173 G HA2 -0.165 3.744 3.960 -0.085 0.000 0.216 173 G HA3 -0.165 3.744 3.960 -0.085 0.000 0.216 173 G C 1.386 176.394 174.900 0.180 0.000 1.171 173 G CA 0.835 46.025 45.100 0.150 0.000 0.775 173 G HN 0.387 nan 8.290 nan 0.000 0.543 174 L N 1.079 122.474 121.223 0.286 0.000 2.012 174 L HA -0.029 4.260 4.340 -0.085 0.000 0.210 174 L C 2.956 179.889 176.870 0.105 0.000 1.073 174 L CA 2.532 57.485 54.840 0.189 0.000 0.748 174 L CB -1.094 41.126 42.059 0.267 0.000 0.891 174 L HN 0.203 nan 8.230 nan 0.000 0.431 175 T N -0.122 114.510 114.554 0.129 0.000 2.720 175 T HA -0.223 4.076 4.350 -0.085 0.000 0.268 175 T C 1.897 176.635 174.700 0.062 0.000 1.037 175 T CA 1.473 63.628 62.100 0.091 0.000 1.144 175 T CB -0.553 68.362 68.868 0.078 0.000 0.864 175 T HN 0.542 nan 8.240 nan 0.000 0.444 176 A N 1.172 124.023 122.820 0.052 0.000 1.902 176 A HA -0.138 4.131 4.320 -0.085 0.000 0.217 176 A C 2.567 180.194 177.584 0.072 0.000 1.181 176 A CA 2.141 54.205 52.037 0.044 0.000 0.623 176 A CB -1.243 17.767 19.000 0.016 0.000 0.818 176 A HN 0.485 nan 8.150 nan 0.000 0.443 177 T N 0.044 114.617 114.554 0.030 0.000 2.708 177 T HA -0.136 4.163 4.350 -0.085 0.000 0.266 177 T C 2.049 176.741 174.700 -0.012 0.000 1.037 177 T CA 2.021 64.094 62.100 -0.046 0.000 1.146 177 T CB -0.684 67.977 68.868 -0.344 0.000 0.865 177 T HN 0.603 nan 8.240 nan 0.000 0.435 178 T N 2.269 116.829 114.554 0.010 0.000 2.652 178 T HA -0.108 4.191 4.350 -0.085 0.000 0.267 178 T C 2.396 177.144 174.700 0.079 0.000 1.039 178 T CA 1.358 63.490 62.100 0.053 0.000 1.153 178 T CB -0.674 68.234 68.868 0.066 0.000 0.863 178 T HN 0.443 nan 8.240 nan 0.000 0.428 179 A N 1.394 124.263 122.820 0.081 0.000 1.930 179 A HA 0.232 4.501 4.320 -0.085 0.000 0.217 179 A C 2.667 180.319 177.584 0.114 0.000 1.175 179 A CA 1.743 53.833 52.037 0.088 0.000 0.627 179 A CB -1.100 17.944 19.000 0.074 0.000 0.815 179 A HN 0.521 nan 8.150 nan 0.000 0.443 180 A N -0.634 122.272 122.820 0.143 0.000 1.902 180 A HA -0.022 4.247 4.320 -0.085 0.000 0.217 180 A C 1.989 179.702 177.584 0.214 0.000 1.181 180 A CA 1.656 53.802 52.037 0.182 0.000 0.623 180 A CB -0.479 18.670 19.000 0.249 0.000 0.818 180 A HN 0.385 nan 8.150 nan 0.000 0.443 181 L N -0.549 120.812 121.223 0.231 0.000 2.093 181 L HA -0.075 4.214 4.340 -0.085 0.000 0.208 181 L C 2.908 179.878 176.870 0.166 0.000 1.085 181 L CA 1.767 56.733 54.840 0.210 0.000 0.755 181 L CB -1.382 40.771 42.059 0.157 0.000 0.904 181 L HN 0.425 nan 8.230 nan 0.000 0.435 182 A N -0.772 122.130 122.820 0.136 0.000 1.873 182 A HA -0.106 4.163 4.320 -0.085 0.000 0.215 182 A C 2.489 180.165 177.584 0.154 0.000 1.186 182 A CA 1.675 53.788 52.037 0.127 0.000 0.616 182 A CB -0.791 18.266 19.000 0.094 0.000 0.823 182 A HN 0.383 nan 8.150 nan 0.000 0.442 183 A N -0.438 122.463 122.820 0.135 0.000 1.902 183 A HA -0.066 4.203 4.320 -0.085 0.000 0.217 183 A C 2.133 179.789 177.584 0.119 0.000 1.181 183 A CA 1.746 53.856 52.037 0.122 0.000 0.623 183 A CB -0.679 18.393 19.000 0.121 0.000 0.818 183 A HN 0.711 nan 8.150 nan 0.000 0.443 184 L N -0.676 120.629 121.223 0.137 0.000 2.043 184 L HA -0.234 4.055 4.340 -0.085 0.000 0.212 184 L C 2.351 179.290 176.870 0.116 0.000 1.075 184 L CA 2.940 57.853 54.840 0.123 0.000 0.752 184 L CB -0.837 41.311 42.059 0.149 0.000 0.891 184 L HN 0.636 nan 8.230 nan 0.000 0.432 185 H N -0.596 118.509 119.070 0.059 0.000 2.352 185 H HA -0.222 4.283 4.556 -0.084 0.000 0.299 185 H C 2.214 177.561 175.328 0.030 0.000 1.097 185 H CA 2.264 58.337 56.048 0.043 0.000 1.311 185 H CB 0.029 29.817 29.762 0.043 0.000 1.377 185 H HN 0.271 nan 8.280 nan 0.000 0.504 186 K N -0.157 120.250 120.400 0.012 0.000 2.148 186 K HA -0.041 4.228 4.320 -0.085 0.000 0.204 186 K C 2.066 178.622 176.600 -0.074 0.000 1.050 186 K CA 1.162 57.421 56.287 -0.047 0.000 0.942 186 K CB -0.397 32.120 32.500 0.029 0.000 0.724 186 K HN 0.232 nan 8.250 nan 0.000 0.446 187 V N 0.795 120.685 119.914 -0.039 0.000 2.490 187 V HA -0.218 3.851 4.120 -0.085 0.000 0.250 187 V C 2.433 178.488 176.094 -0.066 0.000 1.061 187 V CA 2.052 64.329 62.300 -0.040 0.000 1.064 187 V CB -0.547 31.274 31.823 -0.004 0.000 0.670 187 V HN 0.370 nan 8.190 nan 0.000 0.461 188 R N -0.069 120.373 120.500 -0.096 0.000 2.127 188 R HA -0.234 4.055 4.340 -0.085 0.000 0.238 188 R C 2.375 178.608 176.300 -0.111 0.000 1.134 188 R CA 2.088 58.123 56.100 -0.108 0.000 0.975 188 R CB -0.127 30.081 30.300 -0.154 0.000 0.865 188 R HN 0.744 nan 8.270 nan 0.000 0.447 189 E N -1.005 119.115 120.200 -0.135 0.000 2.042 189 E HA -0.107 4.192 4.350 -0.085 0.000 0.189 189 E C 1.472 178.028 176.600 -0.073 0.000 0.974 189 E CA 1.548 57.886 56.400 -0.102 0.000 0.806 189 E CB 0.113 29.747 29.700 -0.110 0.000 0.769 189 E HN 0.438 nan 8.360 nan 0.000 0.451 190 T N -3.329 111.181 114.554 -0.072 0.000 3.051 190 T HA 0.226 4.526 4.350 -0.085 0.000 0.255 190 T C 1.550 176.209 174.700 -0.068 0.000 1.085 190 T CA 0.673 62.734 62.100 -0.066 0.000 1.109 190 T CB 0.273 69.100 68.868 -0.069 0.000 0.921 190 T HN 0.367 nan 8.240 nan 0.000 0.488 191 G N 1.918 110.678 108.800 -0.066 0.000 2.168 191 G HA2 -0.225 3.684 3.960 -0.085 0.000 0.257 191 G HA3 -0.225 3.684 3.960 -0.085 0.000 0.257 191 G C -0.101 174.750 174.900 -0.082 0.000 0.997 191 G CA 0.270 45.333 45.100 -0.062 0.000 0.708 191 G HN 0.636 nan 8.290 nan 0.000 0.520 192 K N 0.361 120.699 120.400 -0.104 0.000 2.270 192 K HA 0.608 4.877 4.320 -0.085 0.000 0.255 192 K C 0.953 177.453 176.600 -0.167 0.000 0.936 192 K CA -0.119 56.064 56.287 -0.174 0.000 0.809 192 K CB 1.949 34.330 32.500 -0.198 0.000 1.131 192 K HN 0.240 nan 8.250 nan 0.000 0.427 193 G N 1.044 109.694 108.800 -0.251 0.000 2.525 193 G HA2 0.220 4.129 3.960 -0.085 0.000 0.276 193 G HA3 0.220 4.129 3.960 -0.085 0.000 0.276 193 G C -0.578 174.295 174.900 -0.045 0.000 1.388 193 G CA 0.326 45.383 45.100 -0.071 0.000 1.050 193 G HN 0.525 nan 8.290 nan 0.000 0.520 194 E N -2.246 118.138 120.200 0.306 0.000 2.390 194 E HA 0.502 4.801 4.350 -0.085 0.000 0.280 194 E C -1.347 175.582 176.600 0.549 0.000 0.992 194 E CA -0.602 56.003 56.400 0.341 0.000 0.790 194 E CB 1.754 31.561 29.700 0.177 0.000 1.248 194 E HN 0.471 nan 8.360 nan 0.000 0.447 195 S N 3.382 119.379 115.700 0.494 0.000 2.478 195 S HA 0.695 5.114 4.470 -0.085 0.000 0.312 195 S C -0.945 173.802 174.600 0.246 0.000 1.094 195 S CA -0.635 57.770 58.200 0.342 0.000 1.081 195 S CB 0.177 63.599 63.200 0.371 0.000 1.007 195 S HN 0.433 nan 8.310 nan 0.000 0.475 196 I N 3.781 124.456 120.570 0.175 0.000 2.362 196 I HA 0.335 4.454 4.170 -0.085 0.000 0.289 196 I C -0.679 175.542 176.117 0.174 0.000 0.994 196 I CA -0.720 60.667 61.300 0.145 0.000 1.158 196 I CB 1.708 39.762 38.000 0.090 0.000 1.315 196 I HN 0.503 nan 8.210 nan 0.000 0.451 197 D N 8.025 128.528 120.400 0.172 0.000 2.479 197 D HA 0.362 4.951 4.640 -0.085 0.000 0.218 197 D C -0.615 175.738 176.300 0.087 0.000 1.131 197 D CA -0.315 53.781 54.000 0.161 0.000 0.916 197 D CB 0.472 41.383 40.800 0.186 0.000 1.022 197 D HN 0.266 nan 8.370 nan 0.000 0.515 198 I N 3.169 123.779 120.570 0.066 0.000 2.291 198 I HA 0.438 4.557 4.170 -0.085 0.000 0.290 198 I C 0.821 176.929 176.117 -0.015 0.000 1.050 198 I CA -0.404 60.904 61.300 0.013 0.000 1.245 198 I CB 1.280 39.287 38.000 0.012 0.000 1.405 198 I HN 0.306 nan 8.210 nan 0.000 0.478 202 E N 1.757 121.547 120.200 -0.684 0.000 2.152 202 E HA 0.057 4.356 4.350 -0.085 0.000 0.192 202 E C 0.768 177.234 176.600 -0.224 0.000 0.983 202 E CA 0.958 57.062 56.400 -0.493 0.000 0.818 202 E CB 0.314 29.687 29.700 -0.544 0.000 0.758 202 E HN 0.234 nan 8.360 nan 0.000 0.467 209 Q N -0.350 119.537 119.800 0.145 0.000 2.398 209 Q HA 0.158 4.447 4.340 -0.085 0.000 0.204 209 Q C 1.615 177.663 176.000 0.081 0.000 0.932 209 Q CA -0.028 55.851 55.803 0.127 0.000 0.916 209 Q CB 0.009 28.820 28.738 0.121 0.000 1.024 209 Q HN 0.652 nan 8.270 nan 0.000 0.504 210 Y N 0.092 120.350 120.300 -0.070 0.000 2.102 210 Y HA -0.243 4.265 4.550 -0.070 0.000 0.280 210 Y C 0.421 176.096 175.900 -0.375 0.000 1.178 210 Y CA 1.403 59.340 58.100 -0.272 0.000 1.146 210 Y CB 0.103 38.301 38.460 -0.437 0.000 0.968 210 Y HN -0.043 nan 8.280 nan 0.000 0.504 215 Y N 1.589 121.846 120.300 -0.070 0.000 2.128 215 Y HA -0.191 4.309 4.550 -0.084 0.000 0.284 215 Y C 1.936 177.821 175.900 -0.026 0.000 1.154 215 Y CA 1.902 59.934 58.100 -0.113 0.000 1.149 215 Y CB -0.296 38.008 38.460 -0.260 0.000 0.976 215 Y HN -0.110 nan 8.280 nan 0.000 0.505 216 F N 0.355 120.350 119.950 0.075 0.000 2.333 216 F HA -0.117 4.362 4.527 -0.079 0.000 0.300 216 F C 1.142 176.887 175.800 -0.093 0.000 1.083 216 F CA 1.049 59.043 58.000 -0.011 0.000 1.395 216 F CB -0.455 38.597 39.000 0.086 0.000 1.056 216 F HN 0.190 nan 8.300 nan 0.000 0.529 217 N N -0.747 118.005 118.700 0.085 0.000 2.553 217 N HA 0.252 4.942 4.740 -0.085 0.000 0.298 217 N C 1.203 176.702 175.510 -0.019 0.000 1.596 217 N CA 0.762 53.832 53.050 0.033 0.000 0.910 217 N CB 1.031 39.551 38.487 0.055 0.000 1.336 217 N HN 0.265 nan 8.380 nan 0.000 0.497 218 G N -0.385 108.371 108.800 -0.073 0.000 2.175 218 G HA2 -0.225 3.684 3.960 -0.085 0.000 0.244 218 G HA3 -0.225 3.684 3.960 -0.085 0.000 0.244 218 G C 0.491 175.355 174.900 -0.058 0.000 0.982 218 G CA -0.004 45.053 45.100 -0.072 0.000 0.641 218 G HN 0.578 nan 8.290 nan 0.000 0.527 219 G N -0.894 107.879 108.800 -0.044 0.000 2.736 219 G HA2 0.662 4.571 3.960 -0.085 0.000 0.229 219 G HA3 0.662 4.571 3.960 -0.085 0.000 0.229 219 G C -0.167 174.744 174.900 0.019 0.000 1.380 219 G CA -0.007 45.090 45.100 -0.004 0.000 1.040 219 G HN 0.315 nan 8.290 nan 0.000 0.568 223 P HA 0.470 nan 4.420 nan 0.000 0.276 223 P C -0.261 176.852 177.300 -0.311 0.000 1.261 223 P CA -0.161 62.772 63.100 -0.278 0.000 0.800 223 P CB 0.614 32.157 31.700 -0.263 0.000 1.066 227 K N 3.054 123.388 120.400 -0.109 0.000 3.035 227 K HA -0.215 4.054 4.320 -0.085 0.000 0.262 227 K C 0.907 177.426 176.600 -0.136 0.000 1.024 227 K CA 1.014 57.236 56.287 -0.110 0.000 0.748 227 K CB -1.867 30.579 32.500 -0.091 0.000 1.247 227 K HN 1.804 nan 8.250 nan 0.000 0.482 228 G N -0.142 108.580 108.800 -0.130 0.000 2.148 228 G HA2 -0.352 3.557 3.960 -0.085 0.000 0.254 228 G HA3 -0.352 3.557 3.960 -0.085 0.000 0.254 228 G C -0.076 174.749 174.900 -0.125 0.000 0.981 228 G CA 0.726 45.754 45.100 -0.120 0.000 0.670 228 G HN 0.361 nan 8.290 nan 0.000 0.528 229 K N 0.749 121.055 120.400 -0.158 0.000 2.144 229 K HA 0.297 4.566 4.320 -0.085 0.000 0.270 229 K C 0.221 176.764 176.600 -0.095 0.000 1.005 229 K CA -0.734 55.463 56.287 -0.149 0.000 0.932 229 K CB 0.956 33.335 32.500 -0.202 0.000 1.021 229 K HN 0.246 nan 8.250 nan 0.000 0.462 230 D N 3.300 123.684 120.400 -0.027 0.000 2.571 230 D HA -0.065 4.524 4.640 -0.085 0.000 0.231 230 D C -1.288 174.924 176.300 -0.146 0.000 1.133 230 D CA -0.886 53.103 54.000 -0.020 0.000 0.862 230 D CB 0.935 41.800 40.800 0.109 0.000 1.179 230 D HN 0.281 nan 8.370 nan 0.000 0.474 231 P HA -0.160 nan 4.420 nan 0.000 0.218 231 P C 0.534 177.439 177.300 -0.657 0.000 1.148 231 P CA 1.356 64.110 63.100 -0.576 0.000 0.822 231 P CB 0.130 31.257 31.700 -0.954 0.000 0.784 232 Y N -2.782 117.318 120.300 -0.333 0.000 2.638 232 Y HA 0.224 4.740 4.550 -0.057 0.000 0.275 232 Y C 0.821 176.210 175.900 -0.852 0.000 1.122 232 Y CA -0.262 57.419 58.100 -0.697 0.000 1.266 232 Y CB -0.329 37.605 38.460 -0.877 0.000 1.317 232 Y HN -0.217 nan 8.280 nan 0.000 0.501 233 Y N 0.606 120.894 120.300 -0.021 0.000 2.334 233 Y HA 0.642 5.134 4.550 -0.095 0.000 0.336 233 Y C 0.347 176.277 175.900 0.051 0.000 0.960 233 Y CA -1.967 56.135 58.100 0.003 0.000 1.164 233 Y CB 0.769 39.261 38.460 0.053 0.000 1.155 233 Y HN -0.031 nan 8.280 nan 0.000 0.478 234 A N 2.109 125.049 122.820 0.200 0.000 2.498 234 A HA 0.432 4.701 4.320 -0.085 0.000 0.239 234 A C 1.365 179.086 177.584 0.227 0.000 1.068 234 A CA 0.667 52.823 52.037 0.200 0.000 0.766 234 A CB -0.661 18.454 19.000 0.191 0.000 1.003 234 A HN 1.578 nan 8.150 nan 0.000 0.497 235 G N 0.165 109.135 108.800 0.284 0.000 2.148 235 G HA2 -0.216 3.693 3.960 -0.085 0.000 0.254 235 G HA3 -0.216 3.693 3.960 -0.085 0.000 0.254 235 G C 0.120 175.151 174.900 0.218 0.000 0.981 235 G CA 0.256 45.472 45.100 0.193 0.000 0.670 235 G HN 1.245 nan 8.290 nan 0.000 0.528 236 C N 0.118 119.603 119.300 0.310 0.000 2.369 236 C HA 0.945 5.354 4.460 -0.085 0.000 0.322 236 C C 1.072 176.225 174.990 0.272 0.000 1.258 236 C CA 0.465 59.633 59.018 0.249 0.000 1.487 236 C CB 0.678 28.528 27.740 0.183 0.000 2.165 236 C HN 2.069 nan 8.230 nan 0.000 0.483 237 G N 2.214 111.170 108.800 0.260 0.000 2.341 237 G HA2 0.131 4.041 3.960 -0.085 0.000 0.196 237 G HA3 0.131 4.041 3.960 -0.085 0.000 0.196 237 G C -1.371 173.652 174.900 0.205 0.000 1.231 237 G CA -0.471 44.724 45.100 0.158 0.000 1.155 237 G HN 0.867 nan 8.290 nan 0.000 0.529 238 L N 0.684 121.916 121.223 0.015 0.000 2.305 238 L HA 0.835 5.124 4.340 -0.085 0.000 0.281 238 L C -0.876 175.907 176.870 -0.145 0.000 1.085 238 L CA -0.663 54.195 54.840 0.029 0.000 0.813 238 L CB 0.600 42.634 42.059 -0.041 0.000 1.157 238 L HN 0.591 nan 8.230 nan 0.000 0.436 239 Y N 3.198 123.602 120.300 0.173 0.000 2.553 239 Y HA 0.454 4.968 4.550 -0.059 0.000 0.347 239 Y C -0.461 175.561 175.900 0.203 0.000 1.019 239 Y CA -0.874 57.333 58.100 0.177 0.000 1.032 239 Y CB 1.748 40.311 38.460 0.173 0.000 1.284 239 Y HN 0.447 nan 8.280 nan 0.000 0.466 240 K N 2.081 122.645 120.400 0.273 0.000 2.213 240 K HA 0.644 4.913 4.320 -0.085 0.000 0.270 240 K C -1.109 175.500 176.600 0.015 0.000 1.002 240 K CA -0.252 56.064 56.287 0.048 0.000 0.868 240 K CB 0.542 33.025 32.500 -0.027 0.000 1.093 240 K HN 0.768 nan 8.250 nan 0.000 0.454 241 C N 1.845 121.099 119.300 -0.076 0.000 2.484 241 C HA 0.439 4.848 4.460 -0.085 0.000 0.409 241 C C 1.996 176.906 174.990 -0.133 0.000 1.434 241 C CA -0.445 58.524 59.018 -0.082 0.000 1.913 241 C CB 0.999 28.693 27.740 -0.078 0.000 2.028 241 C HN 1.016 nan 8.230 nan 0.000 0.516 242 A N 0.927 123.671 122.820 -0.127 0.000 1.902 242 A HA -0.126 4.143 4.320 -0.085 0.000 0.217 242 A C 1.180 178.684 177.584 -0.133 0.000 1.181 242 A CA 2.462 54.421 52.037 -0.130 0.000 0.623 242 A CB -0.437 18.481 19.000 -0.137 0.000 0.818 242 A HN 0.956 nan 8.150 nan 0.000 0.443 243 D N -2.732 117.591 120.400 -0.127 0.000 2.623 243 D HA 0.452 5.041 4.640 -0.085 0.000 0.252 243 D C 0.424 176.651 176.300 -0.121 0.000 1.294 243 D CA 0.568 54.500 54.000 -0.113 0.000 0.824 243 D CB -0.183 40.567 40.800 -0.082 0.000 1.070 243 D HN 0.647 nan 8.370 nan 0.000 0.487 244 G N -0.825 107.858 108.800 -0.195 0.000 2.345 244 G HA2 0.259 4.168 3.960 -0.085 0.000 0.285 244 G HA3 0.259 4.168 3.960 -0.085 0.000 0.285 244 G C -1.995 172.721 174.900 -0.307 0.000 1.297 244 G CA -1.128 43.841 45.100 -0.219 0.000 0.875 244 G HN 0.018 nan 8.290 nan 0.000 0.506 245 Y N -0.314 120.001 120.300 0.025 0.000 2.420 245 Y HA 0.737 5.245 4.550 -0.070 0.000 0.334 245 Y C 0.848 176.788 175.900 0.067 0.000 1.094 245 Y CA -0.550 57.580 58.100 0.049 0.000 1.126 245 Y CB 1.861 40.343 38.460 0.038 0.000 1.217 245 Y HN 0.728 nan 8.280 nan 0.000 0.462 246 I N -0.082 120.650 120.570 0.270 0.000 3.042 246 I HA 0.901 5.020 4.170 -0.085 0.000 0.310 246 I C -0.699 175.575 176.117 0.261 0.000 1.117 246 I CA -1.265 60.169 61.300 0.223 0.000 1.003 246 I CB 1.698 39.808 38.000 0.182 0.000 1.228 246 I HN 0.373 nan 8.210 nan 0.000 0.443 250 L N 3.616 124.784 121.223 -0.092 0.000 2.401 250 L HA 0.283 4.572 4.340 -0.085 0.000 0.283 250 L C -1.200 175.614 176.870 -0.093 0.000 1.151 250 L CA -0.113 54.648 54.840 -0.133 0.000 0.942 250 L CB 0.371 42.378 42.059 -0.087 0.000 1.283 250 L HN 0.251 nan 8.230 nan 0.000 0.442 251 V N 4.011 123.853 119.914 -0.120 0.000 2.686 251 V HA 0.947 5.017 4.120 -0.085 0.000 0.306 251 V C 0.197 176.223 176.094 -0.113 0.000 1.065 251 V CA -0.141 62.096 62.300 -0.105 0.000 0.894 251 V CB 1.397 33.162 31.823 -0.096 0.000 1.004 251 V HN 0.902 nan 8.190 nan 0.000 0.424 252 G N 3.393 112.129 108.800 -0.107 0.000 2.525 252 G HA2 -0.026 3.883 3.960 -0.085 0.000 0.685 252 G HA3 -0.026 3.883 3.960 -0.085 0.000 0.685 252 G C -0.025 174.805 174.900 -0.118 0.000 1.285 252 G CA -0.285 44.754 45.100 -0.102 0.000 0.849 252 G HN 0.621 nan 8.290 nan 0.000 0.653 253 I N 0.432 120.940 120.570 -0.103 0.000 2.142 253 I HA -0.155 3.965 4.170 -0.085 0.000 0.240 253 I C 2.985 179.026 176.117 -0.128 0.000 1.078 253 I CA 2.227 63.459 61.300 -0.114 0.000 1.343 253 I CB -0.400 37.548 38.000 -0.085 0.000 1.046 253 I HN 0.657 nan 8.210 nan 0.000 0.405 254 T N -0.307 114.185 114.554 -0.104 0.000 2.904 254 T HA -0.167 4.132 4.350 -0.085 0.000 0.267 254 T C 1.846 176.476 174.700 -0.116 0.000 1.059 254 T CA 1.084 63.125 62.100 -0.097 0.000 1.137 254 T CB -0.137 68.689 68.868 -0.070 0.000 0.879 254 T HN 0.264 nan 8.240 nan 0.000 0.467 255 Q N 0.770 120.491 119.800 -0.130 0.000 2.030 255 Q HA 0.029 4.319 4.340 -0.085 0.000 0.204 255 Q C 2.232 178.123 176.000 -0.182 0.000 0.986 255 Q CA 1.404 57.111 55.803 -0.160 0.000 0.843 255 Q CB -0.448 28.184 28.738 -0.176 0.000 0.904 255 Q HN 0.495 nan 8.270 nan 0.000 0.420 256 I N 0.334 120.777 120.570 -0.211 0.000 2.179 256 I HA -0.287 3.832 4.170 -0.085 0.000 0.242 256 I C 2.091 177.990 176.117 -0.363 0.000 1.088 256 I CA 1.263 62.372 61.300 -0.318 0.000 1.357 256 I CB -0.262 37.489 38.000 -0.415 0.000 1.051 256 I HN 0.289 nan 8.210 nan 0.000 0.409 257 E N 0.491 120.525 120.200 -0.277 0.000 2.038 257 E HA -0.244 4.056 4.350 -0.085 0.000 0.195 257 E C 2.134 178.676 176.600 -0.096 0.000 1.000 257 E CA 1.303 57.586 56.400 -0.195 0.000 0.803 257 E CB -0.025 29.592 29.700 -0.137 0.000 0.750 257 E HN 0.372 nan 8.360 nan 0.000 0.448 258 E N 0.119 120.264 120.200 -0.091 0.000 2.152 258 E HA -0.137 4.162 4.350 -0.085 0.000 0.192 258 E C 2.118 178.668 176.600 -0.085 0.000 0.983 258 E CA 0.430 56.789 56.400 -0.068 0.000 0.818 258 E CB -0.551 29.112 29.700 -0.062 0.000 0.758 258 E HN 0.285 nan 8.360 nan 0.000 0.467 259 C N 0.184 119.429 119.300 -0.092 0.000 2.453 259 C HA -0.090 4.319 4.460 -0.085 0.000 0.277 259 C C 2.480 177.447 174.990 -0.039 0.000 1.262 259 C CA 0.159 59.099 59.018 -0.129 0.000 1.718 259 C CB -1.298 26.373 27.740 -0.115 0.000 2.031 259 C HN 0.236 nan 8.230 nan 0.000 0.480 260 F N 1.796 121.627 119.950 -0.198 0.000 2.154 260 F HA -0.096 4.378 4.527 -0.088 0.000 0.301 260 F C 2.400 178.100 175.800 -0.166 0.000 1.087 260 F CA 1.808 59.704 58.000 -0.173 0.000 1.274 260 F CB -0.698 38.214 39.000 -0.147 0.000 1.009 260 F HN 0.331 nan 8.300 nan 0.000 0.485 261 K N -0.262 120.163 120.400 0.042 0.000 2.025 261 K HA -0.164 4.105 4.320 -0.085 0.000 0.207 261 K C 1.743 178.301 176.600 -0.070 0.000 1.049 261 K CA 1.540 57.820 56.287 -0.012 0.000 0.933 261 K CB -0.350 32.146 32.500 -0.008 0.000 0.714 261 K HN 0.117 nan 8.250 nan 0.000 0.438 262 D N 1.123 121.422 120.400 -0.168 0.000 2.123 262 D HA -0.163 4.426 4.640 -0.085 0.000 0.196 262 D C 1.796 177.896 176.300 -0.333 0.000 0.992 262 D CA 1.237 55.060 54.000 -0.295 0.000 0.833 262 D CB -0.111 40.284 40.800 -0.676 0.000 0.954 262 D HN 0.408 nan 8.370 nan 0.000 0.455 263 I N -4.198 116.151 120.570 -0.367 0.000 3.728 263 I HA 0.312 4.431 4.170 -0.085 0.000 0.307 263 I C 1.102 177.175 176.117 -0.074 0.000 1.276 263 I CA 0.650 61.812 61.300 -0.230 0.000 1.285 263 I CB 0.311 38.152 38.000 -0.264 0.000 1.038 263 I HN 0.044 nan 8.210 nan 0.000 0.445 264 G N 1.981 110.739 108.800 -0.071 0.000 2.138 264 G HA2 -0.174 3.735 3.960 -0.085 0.000 0.193 264 G HA3 -0.174 3.735 3.960 -0.085 0.000 0.193 264 G C 0.005 174.878 174.900 -0.045 0.000 0.998 264 G CA -0.021 45.069 45.100 -0.016 0.000 0.668 264 G HN 0.244 nan 8.290 nan 0.000 0.516 265 L N 0.790 121.916 121.223 -0.162 0.000 2.965 265 L HA 0.654 4.943 4.340 -0.085 0.000 0.254 265 L C 2.361 179.095 176.870 -0.226 0.000 1.220 265 L CA 0.779 55.411 54.840 -0.345 0.000 1.023 265 L CB -0.070 41.568 42.059 -0.701 0.000 1.355 265 L HN 0.420 nan 8.230 nan 0.000 0.545 266 A N -0.268 122.524 122.820 -0.047 0.000 1.986 266 A HA -0.272 3.997 4.320 -0.085 0.000 0.220 266 A C 2.016 179.600 177.584 -0.000 0.000 1.171 266 A CA 2.106 54.155 52.037 0.020 0.000 0.640 266 A CB -0.851 18.174 19.000 0.042 0.000 0.811 266 A HN 0.762 nan 8.150 nan 0.000 0.451 267 H N -1.490 117.578 119.070 -0.003 0.000 2.545 267 H HA 0.191 4.696 4.556 -0.084 0.000 0.282 267 H C 1.344 176.660 175.328 -0.020 0.000 1.020 267 H CA 1.201 57.238 56.048 -0.019 0.000 1.243 267 H CB -0.404 29.331 29.762 -0.045 0.000 1.377 267 H HN 0.407 nan 8.280 nan 0.000 0.581 268 L N 0.399 121.390 121.223 -0.387 0.000 2.446 268 L HA 0.152 4.441 4.340 -0.085 0.000 0.219 268 L C 0.425 177.303 176.870 0.014 0.000 1.116 268 L CA -0.114 54.608 54.840 -0.198 0.000 0.844 268 L CB 0.012 41.917 42.059 -0.258 0.000 0.970 268 L HN 0.227 nan 8.230 nan 0.000 0.457 269 L N 0.888 122.127 121.223 0.027 0.000 2.477 269 L HA 0.152 4.441 4.340 -0.085 0.000 0.272 269 L C 1.271 178.141 176.870 0.001 0.000 1.157 269 L CA 0.608 55.443 54.840 -0.008 0.000 0.889 269 L CB 0.098 42.139 42.059 -0.030 0.000 1.158 269 L HN 0.351 nan 8.230 nan 0.000 0.473 270 G N 1.405 110.203 108.800 -0.004 0.000 2.175 270 G HA2 -0.267 3.642 3.960 -0.085 0.000 0.244 270 G HA3 -0.267 3.642 3.960 -0.085 0.000 0.244 270 G C 0.317 175.236 174.900 0.033 0.000 0.982 270 G CA 0.170 45.275 45.100 0.009 0.000 0.641 270 G HN 0.721 nan 8.290 nan 0.000 0.527 271 T N -1.608 112.979 114.554 0.055 0.000 2.828 271 T HA 0.567 4.866 4.350 -0.085 0.000 0.290 271 T C -0.772 173.978 174.700 0.082 0.000 1.019 271 T CA -0.721 61.431 62.100 0.087 0.000 1.031 271 T CB 1.779 70.732 68.868 0.143 0.000 1.001 271 T HN -0.075 nan 8.240 nan 0.000 0.531 272 P HA -0.060 nan 4.420 nan 0.000 0.219 272 P C 1.092 178.436 177.300 0.073 0.000 1.146 272 P CA 0.990 64.127 63.100 0.063 0.000 0.808 272 P CB 0.058 31.791 31.700 0.055 0.000 0.779 273 E N -0.997 119.276 120.200 0.123 0.000 2.112 273 E HA 0.041 4.340 4.350 -0.085 0.000 0.190 273 E C 0.637 177.324 176.600 0.145 0.000 0.979 273 E CA 0.769 57.250 56.400 0.135 0.000 0.814 273 E CB -0.129 29.703 29.700 0.219 0.000 0.762 273 E HN 0.264 nan 8.360 nan 0.000 0.460 274 I N 1.331 121.987 120.570 0.144 0.000 2.782 274 I HA 0.253 4.372 4.170 -0.085 0.000 0.279 274 I C -2.525 173.607 176.117 0.024 0.000 1.247 274 I CA -2.283 59.066 61.300 0.082 0.000 1.062 274 I CB 1.436 39.501 38.000 0.108 0.000 1.421 274 I HN -0.178 nan 8.210 nan 0.000 0.558 275 P HA 0.017 nan 4.420 nan 0.000 0.271 275 P C -0.062 177.221 177.300 -0.029 0.000 1.233 275 P CA -0.259 62.841 63.100 0.000 0.000 0.789 275 P CB 0.606 32.309 31.700 0.003 0.000 0.951 276 E N 0.421 120.604 120.200 -0.027 0.000 2.414 276 E HA 0.225 4.524 4.350 -0.085 0.000 0.263 276 E C 0.958 177.531 176.600 -0.045 0.000 1.000 276 E CA 0.839 57.214 56.400 -0.042 0.000 0.914 276 E CB -0.484 29.198 29.700 -0.030 0.000 0.948 276 E HN 0.744 nan 8.360 nan 0.000 0.444 277 G N 3.142 111.905 108.800 -0.061 0.000 2.157 277 G HA2 -0.251 3.658 3.960 -0.085 0.000 0.239 277 G HA3 -0.251 3.658 3.960 -0.085 0.000 0.239 277 G C 0.353 175.215 174.900 -0.062 0.000 0.982 277 G CA 0.217 45.283 45.100 -0.057 0.000 0.650 277 G HN 0.606 nan 8.290 nan 0.000 0.527 278 T N 0.520 115.028 114.554 -0.076 0.000 2.908 278 T HA 0.326 4.625 4.350 -0.085 0.000 0.301 278 T C 1.362 176.007 174.700 -0.092 0.000 1.019 278 T CA 0.998 63.054 62.100 -0.073 0.000 1.152 278 T CB 1.152 69.969 68.868 -0.086 0.000 0.966 278 T HN 0.455 nan 8.240 nan 0.000 0.540 279 Q N 1.320 121.082 119.800 -0.064 0.000 2.316 279 Q HA 0.373 4.662 4.340 -0.085 0.000 0.235 279 Q C -0.539 175.419 176.000 -0.070 0.000 0.863 279 Q CA -0.007 55.752 55.803 -0.075 0.000 0.939 279 Q CB 0.563 29.263 28.738 -0.064 0.000 1.108 279 Q HN 0.337 nan 8.270 nan 0.000 0.522 280 L N 0.579 121.784 121.223 -0.029 0.000 2.526 280 L HA 0.382 4.671 4.340 -0.085 0.000 0.263 280 L C -1.727 175.226 176.870 0.139 0.000 0.943 280 L CA -0.476 54.371 54.840 0.012 0.000 0.859 280 L CB 2.070 44.084 42.059 -0.075 0.000 1.313 280 L HN -0.054 nan 8.230 nan 0.000 0.406 281 I N 4.205 124.898 120.570 0.205 0.000 2.291 281 I HA 0.215 4.334 4.170 -0.085 0.000 0.290 281 I C 0.063 176.399 176.117 0.366 0.000 1.050 281 I CA -0.433 61.023 61.300 0.260 0.000 1.245 281 I CB 0.715 38.861 38.000 0.243 0.000 1.405 281 I HN 0.555 nan 8.210 nan 0.000 0.478 282 H N 7.091 126.307 119.070 0.243 0.000 2.944 282 H HA 0.138 4.650 4.556 -0.074 0.000 0.278 282 H C 1.119 176.469 175.328 0.036 0.000 1.083 282 H CA 0.366 56.450 56.048 0.059 0.000 1.479 282 H CB 0.906 30.668 29.762 0.001 0.000 1.486 282 H HN 0.553 nan 8.280 nan 0.000 0.493 283 R N 3.929 124.416 120.500 -0.021 0.000 2.148 283 R HA -0.052 4.237 4.340 -0.085 0.000 0.227 283 R C 1.437 177.805 176.300 0.114 0.000 1.103 283 R CA 1.012 57.149 56.100 0.061 0.000 0.983 283 R CB 0.284 30.584 30.300 -0.000 0.000 0.874 283 R HN 0.619 nan 8.270 nan 0.000 0.451 284 I N -0.300 120.398 120.570 0.214 0.000 2.585 284 I HA -0.106 4.014 4.170 -0.085 0.000 0.254 284 I C 1.728 177.941 176.117 0.161 0.000 1.129 284 I CA 0.873 62.294 61.300 0.201 0.000 1.455 284 I CB -0.011 38.136 38.000 0.246 0.000 1.111 284 I HN 0.122 nan 8.210 nan 0.000 0.433 285 E N -0.102 120.224 120.200 0.209 0.000 2.158 285 E HA -0.097 4.202 4.350 -0.085 0.000 0.191 285 E C 0.800 177.406 176.600 0.010 0.000 0.982 285 E CA 0.343 56.722 56.400 -0.035 0.000 0.823 285 E CB 0.154 29.672 29.700 -0.303 0.000 0.766 285 E HN 0.369 nan 8.360 nan 0.000 0.468 286 C N 2.235 121.585 119.300 0.084 0.000 2.482 286 C HA 0.179 4.588 4.460 -0.085 0.000 0.378 286 C C -1.414 173.572 174.990 -0.007 0.000 1.284 286 C CA -1.991 57.062 59.018 0.059 0.000 1.826 286 C CB 0.260 28.087 27.740 0.145 0.000 2.473 286 C HN 0.149 nan 8.230 nan 0.000 0.562 287 P HA -0.103 nan 4.420 nan 0.000 0.220 287 P C 0.058 177.186 177.300 -0.288 0.000 1.144 287 P CA 1.568 64.499 63.100 -0.282 0.000 0.800 287 P CB -0.068 31.326 31.700 -0.510 0.000 0.772 288 Y N -1.774 118.563 120.300 0.061 0.000 2.524 288 Y HA 0.343 4.840 4.550 -0.087 0.000 0.266 288 Y C 2.280 178.210 175.900 0.050 0.000 1.180 288 Y CA -0.310 57.819 58.100 0.049 0.000 1.244 288 Y CB -1.061 37.426 38.460 0.046 0.000 1.125 288 Y HN -0.098 nan 8.280 nan 0.000 0.524 289 G N 1.801 110.699 108.800 0.164 0.000 2.514 289 G HA2 -0.235 3.674 3.960 -0.085 0.000 0.217 289 G HA3 -0.235 3.674 3.960 -0.085 0.000 0.217 289 G C -0.468 174.496 174.900 0.107 0.000 1.198 289 G CA 0.863 46.045 45.100 0.137 0.000 0.780 289 G HN 0.267 nan 8.290 nan 0.000 0.565 290 P HA -0.074 nan 4.420 nan 0.000 0.216 290 P C 2.009 179.353 177.300 0.072 0.000 1.150 290 P CA 0.555 63.696 63.100 0.069 0.000 0.837 290 P CB -0.095 31.637 31.700 0.054 0.000 0.786 291 L N -0.511 120.768 121.223 0.092 0.000 2.046 291 L HA -0.135 4.154 4.340 -0.085 0.000 0.208 291 L C 2.136 179.001 176.870 -0.009 0.000 1.077 291 L CA 1.820 56.697 54.840 0.061 0.000 0.747 291 L CB -1.192 40.929 42.059 0.103 0.000 0.896 291 L HN -0.191 nan 8.230 nan 0.000 0.432 292 V N -0.055 119.847 119.914 -0.020 0.000 2.287 292 V HA -0.278 3.791 4.120 -0.085 0.000 0.248 292 V C 2.682 178.778 176.094 0.003 0.000 1.053 292 V CA 1.934 64.175 62.300 -0.099 0.000 1.027 292 V CB -0.781 31.033 31.823 -0.016 0.000 0.646 292 V HN 0.471 nan 8.190 nan 0.000 0.447 293 E N 0.067 120.315 120.200 0.081 0.000 2.058 293 E HA -0.229 4.070 4.350 -0.085 0.000 0.194 293 E C 2.214 178.891 176.600 0.128 0.000 0.997 293 E CA 1.375 57.863 56.400 0.146 0.000 0.801 293 E CB -0.289 29.488 29.700 0.128 0.000 0.746 293 E HN 0.708 nan 8.360 nan 0.000 0.450 294 E N 0.582 120.828 120.200 0.078 0.000 2.038 294 E HA -0.171 4.128 4.350 -0.085 0.000 0.195 294 E C 2.080 178.724 176.600 0.074 0.000 1.000 294 E CA 0.930 57.371 56.400 0.070 0.000 0.803 294 E CB 0.034 29.763 29.700 0.048 0.000 0.750 294 E HN 0.042 nan 8.360 nan 0.000 0.448 295 K N 0.679 121.100 120.400 0.035 0.000 2.097 295 K HA -0.081 4.189 4.320 -0.085 0.000 0.205 295 K C 2.255 178.908 176.600 0.088 0.000 1.050 295 K CA 0.547 56.851 56.287 0.028 0.000 0.938 295 K CB -0.389 32.066 32.500 -0.075 0.000 0.718 295 K HN 0.204 nan 8.250 nan 0.000 0.442 296 L N 1.286 122.556 121.223 0.078 0.000 2.027 296 L HA -0.223 4.066 4.340 -0.085 0.000 0.206 296 L C 1.790 178.802 176.870 0.236 0.000 1.074 296 L CA 1.491 56.407 54.840 0.127 0.000 0.745 296 L CB -0.359 41.737 42.059 0.062 0.000 0.898 296 L HN 0.151 nan 8.230 nan 0.000 0.433 297 D N 0.046 120.599 120.400 0.255 0.000 2.116 297 D HA -0.210 4.379 4.640 -0.085 0.000 0.193 297 D C 2.130 178.543 176.300 0.187 0.000 0.998 297 D CA 1.562 55.713 54.000 0.252 0.000 0.836 297 D CB -0.094 40.820 40.800 0.190 0.000 0.951 297 D HN 0.399 nan 8.370 nan 0.000 0.449 298 A N 0.006 122.925 122.820 0.165 0.000 1.883 298 A HA -0.182 4.087 4.320 -0.085 0.000 0.217 298 A C 2.207 179.902 177.584 0.186 0.000 1.186 298 A CA 1.645 53.767 52.037 0.140 0.000 0.624 298 A CB -1.258 17.815 19.000 0.122 0.000 0.822 298 A HN 0.433 nan 8.150 nan 0.000 0.444 299 W N 0.423 121.761 121.300 0.062 0.000 2.381 299 W HA -0.064 4.542 4.660 -0.090 0.000 0.301 299 W C 1.763 178.372 176.519 0.150 0.000 1.205 299 W CA 1.707 59.112 57.345 0.099 0.000 1.285 299 W CB -0.230 29.258 29.460 0.046 0.000 1.133 299 W HN 0.241 nan 8.180 nan 0.000 0.521 300 L N 0.513 121.882 121.223 0.242 0.000 2.093 300 L HA -0.138 4.151 4.340 -0.085 0.000 0.208 300 L C 2.703 179.551 176.870 -0.036 0.000 1.085 300 L CA 1.224 56.090 54.840 0.043 0.000 0.755 300 L CB -1.319 40.843 42.059 0.171 0.000 0.904 300 L HN 0.067 nan 8.230 nan 0.000 0.435 301 A N -0.406 122.420 122.820 0.011 0.000 1.978 301 A HA -0.199 4.070 4.320 -0.085 0.000 0.220 301 A C 2.336 179.856 177.584 -0.107 0.000 1.170 301 A CA 2.304 54.319 52.037 -0.036 0.000 0.636 301 A CB -0.812 18.187 19.000 -0.003 0.000 0.810 301 A HN 0.399 nan 8.150 nan 0.000 0.448 302 T N -0.832 113.631 114.554 -0.152 0.000 2.951 302 T HA 0.021 4.320 4.350 -0.085 0.000 0.268 302 T C 0.376 174.800 174.700 -0.459 0.000 1.073 302 T CA 1.097 63.019 62.100 -0.296 0.000 1.134 302 T CB -0.257 68.391 68.868 -0.366 0.000 0.884 302 T HN 0.660 nan 8.240 nan 0.000 0.479 303 H N 0.911 119.733 119.070 -0.414 0.000 2.499 303 H HA 0.453 4.958 4.556 -0.085 0.000 0.340 303 H C 0.548 175.701 175.328 -0.292 0.000 1.148 303 H CA -0.592 55.200 56.048 -0.426 0.000 1.215 303 H CB 0.894 30.235 29.762 -0.702 0.000 1.529 303 H HN 0.080 nan 8.280 nan 0.000 0.510 304 T N -0.648 113.834 114.554 -0.120 0.000 2.813 304 T HA 0.129 4.428 4.350 -0.085 0.000 0.297 304 T C 1.645 176.286 174.700 -0.098 0.000 1.036 304 T CA -0.551 61.487 62.100 -0.103 0.000 1.044 304 T CB 0.545 69.361 68.868 -0.087 0.000 0.993 304 T HN 0.538 nan 8.240 nan 0.000 0.535 305 I N 1.369 121.891 120.570 -0.080 0.000 2.208 305 I HA -0.168 3.951 4.170 -0.085 0.000 0.245 305 I C 3.008 179.087 176.117 -0.064 0.000 1.097 305 I CA 1.743 63.004 61.300 -0.066 0.000 1.363 305 I CB -0.883 37.099 38.000 -0.030 0.000 1.051 305 I HN 0.893 nan 8.210 nan 0.000 0.413 306 A N 0.511 123.302 122.820 -0.048 0.000 1.883 306 A HA -0.264 4.005 4.320 -0.085 0.000 0.217 306 A C 2.223 179.780 177.584 -0.044 0.000 1.186 306 A CA 2.019 54.036 52.037 -0.034 0.000 0.624 306 A CB -0.652 18.332 19.000 -0.026 0.000 0.822 306 A HN 0.487 nan 8.150 nan 0.000 0.444 307 E N -0.532 119.633 120.200 -0.059 0.000 2.072 307 E HA -0.105 4.194 4.350 -0.085 0.000 0.191 307 E C 2.008 178.527 176.600 -0.136 0.000 0.985 307 E CA 1.213 57.580 56.400 -0.054 0.000 0.801 307 E CB -0.270 29.430 29.700 0.000 0.000 0.750 307 E HN 0.411 nan 8.360 nan 0.000 0.452 308 V N 1.579 121.353 119.914 -0.234 0.000 2.295 308 V HA -0.272 3.797 4.120 -0.085 0.000 0.246 308 V C 2.122 178.004 176.094 -0.354 0.000 1.049 308 V CA 1.810 63.856 62.300 -0.423 0.000 1.024 308 V CB -0.385 31.160 31.823 -0.463 0.000 0.648 308 V HN 0.172 nan 8.190 nan 0.000 0.447 309 K N -0.191 120.119 120.400 -0.150 0.000 2.057 309 K HA -0.243 4.026 4.320 -0.085 0.000 0.207 309 K C 2.238 178.860 176.600 0.037 0.000 1.049 309 K CA 1.804 58.084 56.287 -0.011 0.000 0.931 309 K CB -0.200 32.310 32.500 0.018 0.000 0.714 309 K HN 0.565 nan 8.250 nan 0.000 0.440 310 E N 0.794 120.999 120.200 0.009 0.000 2.038 310 E HA -0.279 4.020 4.350 -0.085 0.000 0.195 310 E C 2.154 178.797 176.600 0.071 0.000 1.000 310 E CA 1.358 57.779 56.400 0.036 0.000 0.803 310 E CB 0.058 29.771 29.700 0.022 0.000 0.750 310 E HN 0.004 nan 8.360 nan 0.000 0.448 311 R N -0.159 120.381 120.500 0.067 0.000 2.081 311 R HA -0.108 4.181 4.340 -0.085 0.000 0.235 311 R C 2.071 178.541 176.300 0.282 0.000 1.131 311 R CA 1.506 57.694 56.100 0.147 0.000 0.960 311 R CB -0.771 29.637 30.300 0.181 0.000 0.856 311 R HN 0.237 nan 8.270 nan 0.000 0.436 312 F N 0.355 120.339 119.950 0.056 0.000 2.293 312 F HA 0.140 4.613 4.527 -0.090 0.000 0.300 312 F C 2.235 178.045 175.800 0.016 0.000 1.086 312 F CA 0.527 58.543 58.000 0.025 0.000 1.375 312 F CB -1.221 37.800 39.000 0.035 0.000 1.045 312 F HN 0.182 nan 8.300 nan 0.000 0.516 313 A N 0.150 123.096 122.820 0.210 0.000 1.877 313 A HA -0.198 4.071 4.320 -0.085 0.000 0.216 313 A C 2.174 179.808 177.584 0.084 0.000 1.186 313 A CA 1.645 53.752 52.037 0.116 0.000 0.620 313 A CB -0.772 18.281 19.000 0.087 0.000 0.822 313 A HN 0.393 nan 8.150 nan 0.000 0.443 314 E N -0.204 120.050 120.200 0.091 0.000 2.085 314 E HA -0.160 4.139 4.350 -0.085 0.000 0.194 314 E C 1.654 178.282 176.600 0.047 0.000 0.994 314 E CA 1.288 57.727 56.400 0.064 0.000 0.801 314 E CB -0.278 29.464 29.700 0.069 0.000 0.743 314 E HN 0.625 nan 8.360 nan 0.000 0.453 315 L N 0.288 121.547 121.223 0.060 0.000 2.558 315 L HA 0.071 4.360 4.340 -0.085 0.000 0.225 315 L C 0.479 177.329 176.870 -0.033 0.000 1.128 315 L CA -0.161 54.682 54.840 0.005 0.000 0.868 315 L CB -0.278 41.777 42.059 -0.007 0.000 1.006 315 L HN 0.173 nan 8.230 nan 0.000 0.454 316 N N 1.111 119.807 118.700 -0.007 0.000 2.738 316 N HA -0.219 4.470 4.740 -0.085 0.000 0.249 316 N C -0.578 174.885 175.510 -0.079 0.000 1.047 316 N CA 0.396 53.430 53.050 -0.026 0.000 0.707 316 N CB -1.322 37.147 38.487 -0.029 0.000 0.937 316 N HN 0.322 nan 8.380 nan 0.000 0.545 317 I N 0.635 121.131 120.570 -0.123 0.000 2.312 317 I HA 0.420 4.539 4.170 -0.085 0.000 0.290 317 I C 1.037 177.083 176.117 -0.118 0.000 1.008 317 I CA -0.664 60.480 61.300 -0.260 0.000 1.226 317 I CB 1.274 38.829 38.000 -0.742 0.000 1.371 317 I HN 0.343 nan 8.210 nan 0.000 0.468 318 A N 6.513 129.289 122.820 -0.073 0.000 2.520 318 A HA 0.427 4.696 4.320 -0.085 0.000 0.245 318 A C 0.052 177.669 177.584 0.055 0.000 1.072 318 A CA -0.112 51.928 52.037 0.005 0.000 0.761 318 A CB -0.151 18.848 19.000 -0.001 0.000 1.004 318 A HN 0.999 nan 8.150 nan 0.000 0.499 319 C N -0.477 118.894 119.300 0.118 0.000 3.312 319 C HA 0.954 5.363 4.460 -0.085 0.000 0.332 319 C C -0.416 174.660 174.990 0.143 0.000 1.340 319 C CA -0.153 58.971 59.018 0.178 0.000 1.265 319 C CB 0.925 28.870 27.740 0.342 0.000 1.563 319 C HN 2.316 nan 8.230 nan 0.000 0.471 320 A N 1.212 124.117 122.820 0.143 0.000 2.566 320 A HA 0.730 4.999 4.320 -0.085 0.000 0.297 320 A C -1.001 176.653 177.584 0.117 0.000 1.059 320 A CA -0.418 51.688 52.037 0.114 0.000 0.691 320 A CB 1.135 20.194 19.000 0.098 0.000 1.282 320 A HN 1.184 nan 8.150 nan 0.000 0.401 321 K N 1.606 122.064 120.400 0.097 0.000 2.451 321 K HA 0.339 4.608 4.320 -0.085 0.000 0.280 321 K C -0.405 176.257 176.600 0.102 0.000 1.020 321 K CA -0.161 56.184 56.287 0.096 0.000 1.008 321 K CB 0.400 32.941 32.500 0.069 0.000 0.917 321 K HN 0.468 nan 8.250 nan 0.000 0.478 322 V N 7.029 127.018 119.914 0.125 0.000 2.403 322 V HA 0.028 4.097 4.120 -0.085 0.000 0.265 322 V C 0.464 176.614 176.094 0.093 0.000 1.034 322 V CA -0.056 62.310 62.300 0.110 0.000 1.036 322 V CB -0.208 31.689 31.823 0.124 0.000 1.032 322 V HN 0.627 nan 8.190 nan 0.000 0.478 323 L N 5.486 126.749 121.223 0.067 0.000 2.349 323 L HA 0.351 4.641 4.340 -0.085 0.000 0.275 323 L C 1.067 177.954 176.870 0.030 0.000 1.115 323 L CA -0.209 54.656 54.840 0.041 0.000 0.820 323 L CB 1.185 43.258 42.059 0.023 0.000 1.135 323 L HN 0.740 nan 8.230 nan 0.000 0.445 324 T N -0.925 113.642 114.554 0.021 0.000 2.849 324 T HA 0.193 4.493 4.350 -0.085 0.000 0.284 324 T C 1.321 176.012 174.700 -0.014 0.000 1.004 324 T CA -0.927 61.180 62.100 0.012 0.000 1.021 324 T CB 1.597 70.476 68.868 0.017 0.000 1.013 324 T HN 0.255 nan 8.240 nan 0.000 0.527 325 V N 2.228 122.135 119.914 -0.011 0.000 2.324 325 V HA -0.082 3.987 4.120 -0.085 0.000 0.250 325 V C -0.427 175.638 176.094 -0.048 0.000 1.060 325 V CA 1.701 63.986 62.300 -0.024 0.000 1.042 325 V CB -1.706 30.117 31.823 0.000 0.000 0.650 325 V HN 0.815 nan 8.190 nan 0.000 0.450 326 P HA -0.099 nan 4.420 nan 0.000 0.228 326 P C 1.177 178.438 177.300 -0.064 0.000 1.151 326 P CA 1.009 64.084 63.100 -0.042 0.000 0.770 326 P CB -0.040 31.646 31.700 -0.024 0.000 0.786 327 E N -1.259 118.893 120.200 -0.079 0.000 2.479 327 E HA 0.093 4.392 4.350 -0.085 0.000 0.193 327 E C 1.510 177.998 176.600 -0.187 0.000 1.049 327 E CA 0.027 56.371 56.400 -0.094 0.000 0.870 327 E CB -0.155 29.511 29.700 -0.057 0.000 0.944 327 E HN 0.302 nan 8.360 nan 0.000 0.492 328 L N 0.484 121.534 121.223 -0.288 0.000 2.102 328 L HA -0.045 4.245 4.340 -0.085 0.000 0.202 328 L C 2.260 178.771 176.870 -0.598 0.000 1.076 328 L CA 0.903 55.344 54.840 -0.665 0.000 0.761 328 L CB -0.258 41.368 42.059 -0.722 0.000 0.921 328 L HN 0.073 nan 8.230 nan 0.000 0.444 329 E N 0.175 120.208 120.200 -0.278 0.000 2.085 329 E HA -0.187 4.113 4.350 -0.085 0.000 0.194 329 E C 1.982 178.549 176.600 -0.054 0.000 0.994 329 E CA 1.545 57.875 56.400 -0.117 0.000 0.801 329 E CB 0.024 29.691 29.700 -0.055 0.000 0.743 329 E HN 0.300 nan 8.360 nan 0.000 0.453 330 S N 0.499 116.160 115.700 -0.065 0.000 2.575 330 S HA -0.002 4.417 4.470 -0.085 0.000 0.215 330 S C 0.466 175.067 174.600 0.001 0.000 0.966 330 S CA -0.341 57.848 58.200 -0.018 0.000 0.911 330 S CB -0.076 63.113 63.200 -0.018 0.000 0.780 330 S HN 0.243 nan 8.310 nan 0.000 0.514 331 N N 2.582 121.271 118.700 -0.018 0.000 2.454 331 N HA 0.023 4.712 4.740 -0.085 0.000 0.260 331 N C -2.155 173.432 175.510 0.128 0.000 1.218 331 N CA -1.188 51.896 53.050 0.057 0.000 0.904 331 N CB 1.199 39.736 38.487 0.082 0.000 1.065 331 N HN -0.064 nan 8.380 nan 0.000 0.462 332 P HA -0.173 nan 4.420 nan 0.000 0.216 332 P C 1.123 178.483 177.300 0.100 0.000 1.153 332 P CA 1.409 64.559 63.100 0.084 0.000 0.858 332 P CB 0.273 32.009 31.700 0.061 0.000 0.789 333 Q N -1.503 118.370 119.800 0.120 0.000 2.050 333 Q HA -0.189 4.100 4.340 -0.085 0.000 0.202 333 Q C 1.992 178.036 176.000 0.073 0.000 0.980 333 Q CA 1.753 57.601 55.803 0.076 0.000 0.840 333 Q CB -1.154 27.611 28.738 0.045 0.000 0.898 333 Q HN 0.227 nan 8.270 nan 0.000 0.424 334 Y N -0.855 119.457 120.300 0.020 0.000 2.128 334 Y HA -0.249 4.248 4.550 -0.088 0.000 0.284 334 Y C 2.265 178.180 175.900 0.025 0.000 1.154 334 Y CA 1.437 59.552 58.100 0.024 0.000 1.149 334 Y CB -0.616 37.861 38.460 0.027 0.000 0.976 334 Y HN -0.027 nan 8.280 nan 0.000 0.505 335 V N -0.258 119.771 119.914 0.191 0.000 2.255 335 V HA -0.371 3.698 4.120 -0.085 0.000 0.247 335 V C 2.525 178.664 176.094 0.075 0.000 1.051 335 V CA 1.905 64.272 62.300 0.112 0.000 1.018 335 V CB -1.470 30.402 31.823 0.083 0.000 0.641 335 V HN 0.479 nan 8.190 nan 0.000 0.445 336 A N -0.209 122.647 122.820 0.060 0.000 1.940 336 A HA -0.216 4.053 4.320 -0.085 0.000 0.219 336 A C 2.277 179.875 177.584 0.022 0.000 1.176 336 A CA 1.805 53.863 52.037 0.035 0.000 0.631 336 A CB -0.430 18.585 19.000 0.026 0.000 0.814 336 A HN 0.561 nan 8.150 nan 0.000 0.446 337 R N -0.990 119.518 120.500 0.013 0.000 2.334 337 R HA 0.155 4.444 4.340 -0.085 0.000 0.216 337 R C -0.456 175.849 176.300 0.008 0.000 0.905 337 R CA 0.352 56.447 56.100 -0.010 0.000 1.064 337 R CB 0.049 30.315 30.300 -0.056 0.000 1.046 337 R HN 0.602 nan 8.270 nan 0.000 0.508 338 E N 0.078 120.302 120.200 0.040 0.000 2.297 338 E HA -0.223 4.076 4.350 -0.085 0.000 0.228 338 E C 0.344 176.985 176.600 0.068 0.000 1.213 338 E CA 0.375 56.813 56.400 0.064 0.000 0.712 338 E CB -1.026 28.706 29.700 0.055 0.000 1.202 338 E HN 0.216 nan 8.360 nan 0.000 0.376 339 S N -0.591 115.146 115.700 0.061 0.000 2.402 339 S HA -0.044 4.375 4.470 -0.085 0.000 0.229 339 S C 0.976 175.662 174.600 0.143 0.000 1.021 339 S CA 0.764 58.987 58.200 0.039 0.000 0.974 339 S CB 0.180 63.294 63.200 -0.143 0.000 0.800 339 S HN 0.304 nan 8.310 nan 0.000 0.484 340 I N 0.959 121.653 120.570 0.208 0.000 2.362 340 I HA 0.353 4.473 4.170 -0.085 0.000 0.289 340 I C 0.139 176.359 176.117 0.172 0.000 0.994 340 I CA -0.191 61.232 61.300 0.204 0.000 1.158 340 I CB 2.056 40.178 38.000 0.205 0.000 1.315 340 I HN -0.034 nan 8.210 nan 0.000 0.451 341 T N 4.518 119.197 114.554 0.208 0.000 2.724 341 T HA 0.573 4.872 4.350 -0.085 0.000 0.274 341 T C -1.120 173.727 174.700 0.246 0.000 0.984 341 T CA -0.431 61.793 62.100 0.207 0.000 1.024 341 T CB 1.623 70.610 68.868 0.199 0.000 1.320 341 T HN 0.607 nan 8.240 nan 0.000 0.555 342 Q N -0.215 119.727 119.800 0.237 0.000 2.421 342 Q HA 0.636 4.925 4.340 -0.085 0.000 0.280 342 Q C -1.716 174.468 176.000 0.306 0.000 1.085 342 Q CA -0.876 55.004 55.803 0.129 0.000 0.807 342 Q CB 2.575 31.316 28.738 0.005 0.000 1.405 342 Q HN 0.758 nan 8.270 nan 0.000 0.419 343 W N -0.519 120.779 121.300 -0.003 0.000 3.025 343 W HA 0.496 5.104 4.660 -0.086 0.000 0.343 343 W C -1.529 174.981 176.519 -0.014 0.000 1.246 343 W CA -0.893 56.445 57.345 -0.013 0.000 1.178 343 W CB 0.779 30.223 29.460 -0.028 0.000 1.463 343 W HN 0.218 nan 8.180 nan 0.000 0.578 344 Q N 2.363 122.260 119.800 0.162 0.000 2.274 344 Q HA 0.274 4.563 4.340 -0.085 0.000 0.256 344 Q C 0.624 176.692 176.000 0.112 0.000 0.927 344 Q CA -0.229 55.601 55.803 0.044 0.000 0.939 344 Q CB 1.617 30.391 28.738 0.061 0.000 1.201 344 Q HN 0.623 nan 8.270 nan 0.000 0.426 348 G N 1.783 110.590 108.800 0.012 0.000 2.153 348 G HA2 -0.346 3.563 3.960 -0.085 0.000 0.252 348 G HA3 -0.346 3.563 3.960 -0.085 0.000 0.252 348 G C 0.340 175.233 174.900 -0.012 0.000 0.994 348 G CA 0.261 45.365 45.100 0.006 0.000 0.698 348 G HN 0.273 nan 8.290 nan 0.000 0.521 349 R N -0.090 120.393 120.500 -0.028 0.000 2.500 349 R HA 0.527 4.816 4.340 -0.085 0.000 0.277 349 R C 0.056 176.294 176.300 -0.103 0.000 1.026 349 R CA -0.235 55.832 56.100 -0.056 0.000 1.058 349 R CB 0.688 30.954 30.300 -0.057 0.000 1.078 349 R HN 0.139 nan 8.270 nan 0.000 0.509 350 T N 1.313 115.795 114.554 -0.120 0.000 2.780 350 T HA 0.140 4.439 4.350 -0.085 0.000 0.294 350 T C -0.496 174.029 174.700 -0.292 0.000 0.949 350 T CA -0.109 61.883 62.100 -0.181 0.000 1.074 350 T CB 0.446 69.240 68.868 -0.122 0.000 0.910 350 T HN 0.473 nan 8.240 nan 0.000 0.501 351 C N 4.883 123.859 119.300 -0.540 0.000 2.455 351 C HA 0.686 5.095 4.460 -0.085 0.000 0.320 351 C C -0.140 174.286 174.990 -0.940 0.000 1.226 351 C CA -0.929 57.621 59.018 -0.781 0.000 1.569 351 C CB 0.475 27.548 27.740 -1.111 0.000 2.200 351 C HN 0.973 nan 8.230 nan 0.000 0.491 352 K N 3.465 123.521 120.400 -0.574 0.000 2.164 352 K HA 0.769 5.038 4.320 -0.085 0.000 0.258 352 K C -0.035 176.462 176.600 -0.172 0.000 0.951 352 K CA -0.013 56.082 56.287 -0.320 0.000 0.844 352 K CB 1.545 33.967 32.500 -0.130 0.000 1.099 352 K HN 1.073 nan 8.250 nan 0.000 0.435 353 G N 2.738 111.632 108.800 0.157 0.000 2.349 353 G HA2 0.233 4.142 3.960 -0.085 0.000 0.294 353 G HA3 0.233 4.142 3.960 -0.085 0.000 0.294 353 G C -3.186 171.947 174.900 0.387 0.000 1.380 353 G CA -1.002 44.313 45.100 0.360 0.000 0.811 353 G HN 0.369 nan 8.290 nan 0.000 0.519 354 P HA 0.101 nan 4.420 nan 0.000 0.266 354 P C 0.049 177.435 177.300 0.144 0.000 1.195 354 P CA -0.225 62.988 63.100 0.189 0.000 0.768 354 P CB 0.544 32.328 31.700 0.140 0.000 0.838 355 N N 2.358 121.127 118.700 0.116 0.000 2.263 355 N HA 0.075 4.764 4.740 -0.085 0.000 0.239 355 N C 0.495 176.028 175.510 0.038 0.000 1.317 355 N CA -0.174 52.915 53.050 0.065 0.000 0.909 355 N CB 0.144 38.673 38.487 0.070 0.000 1.171 355 N HN 0.139 nan 8.380 nan 0.000 0.492 359 K N 0.430 120.636 120.400 -0.323 0.000 2.268 359 K HA 0.468 4.738 4.320 -0.085 0.000 0.276 359 K C -0.674 175.742 176.600 -0.307 0.000 1.080 359 K CA -0.176 55.986 56.287 -0.207 0.000 0.910 359 K CB 0.177 32.612 32.500 -0.107 0.000 1.163 359 K HN 0.182 nan 8.250 nan 0.000 0.465 360 F N 2.338 122.205 119.950 -0.137 0.000 2.427 360 F HA 0.102 4.579 4.527 -0.084 0.000 0.352 360 F C 1.656 177.411 175.800 -0.075 0.000 1.100 360 F CA -0.402 57.515 58.000 -0.140 0.000 1.191 360 F CB 1.033 39.927 39.000 -0.175 0.000 1.128 360 F HN 0.434 nan 8.300 nan 0.000 0.533 361 K N 1.924 122.375 120.400 0.086 0.000 1.991 361 K HA -0.100 4.169 4.320 -0.085 0.000 0.207 361 K C 1.572 178.207 176.600 0.058 0.000 1.045 361 K CA 1.494 57.809 56.287 0.045 0.000 0.937 361 K CB -0.005 32.504 32.500 0.014 0.000 0.720 361 K HN 0.474 nan 8.250 nan 0.000 0.438 362 N N 0.497 119.234 118.700 0.061 0.000 2.250 362 N HA -0.044 4.645 4.740 -0.085 0.000 0.181 362 N C -0.300 175.237 175.510 0.044 0.000 1.017 362 N CA 0.825 53.900 53.050 0.042 0.000 0.866 362 N CB 0.074 38.577 38.487 0.027 0.000 0.985 362 N HN 0.181 nan 8.380 nan 0.000 0.429 363 N N 1.171 119.902 118.700 0.051 0.000 2.813 363 N HA 0.224 4.913 4.740 -0.085 0.000 0.282 363 N C -2.777 172.770 175.510 0.062 0.000 1.748 363 N CA -0.876 52.188 53.050 0.024 0.000 0.860 363 N CB 1.884 40.331 38.487 -0.067 0.000 1.204 363 N HN 0.169 nan 8.380 nan 0.000 0.490 364 P HA 0.046 nan 4.420 nan 0.000 0.269 364 P C 0.719 178.173 177.300 0.257 0.000 1.209 364 P CA 0.145 63.365 63.100 0.200 0.000 0.776 364 P CB 1.024 32.802 31.700 0.130 0.000 0.876 365 G N 2.089 111.088 108.800 0.332 0.000 2.651 365 G HA2 0.459 4.368 3.960 -0.085 0.000 0.260 365 G HA3 0.459 4.368 3.960 -0.085 0.000 0.260 365 G C -0.504 174.466 174.900 0.117 0.000 1.216 365 G CA -0.402 44.967 45.100 0.448 0.000 0.913 365 G HN 0.727 nan 8.290 nan 0.000 0.535 366 Q N -1.580 118.127 119.800 -0.155 0.000 2.482 366 Q HA 0.500 4.789 4.340 -0.085 0.000 0.286 366 Q C -1.504 174.349 176.000 -0.244 0.000 1.007 366 Q CA -0.972 54.642 55.803 -0.315 0.000 0.801 366 Q CB 1.505 29.912 28.738 -0.552 0.000 1.455 366 Q HN 0.408 nan 8.270 nan 0.000 0.398 367 I N 2.846 123.301 120.570 -0.191 0.000 2.301 367 I HA 0.184 4.303 4.170 -0.085 0.000 0.292 367 I C 0.479 176.527 176.117 -0.114 0.000 1.046 367 I CA -0.478 60.679 61.300 -0.238 0.000 1.282 367 I CB 0.287 38.053 38.000 -0.390 0.000 1.409 367 I HN 0.747 nan 8.210 nan 0.000 0.484 368 W N 6.031 127.223 121.300 -0.179 0.000 2.940 368 W HA 0.379 4.988 4.660 -0.085 0.000 0.297 368 W C 0.146 176.648 176.519 -0.027 0.000 1.149 368 W CA -0.262 57.025 57.345 -0.096 0.000 1.564 368 W CB 0.428 29.855 29.460 -0.055 0.000 1.010 368 W HN 0.335 nan 8.180 nan 0.000 0.578 369 R N 0.929 120.941 120.500 -0.814 0.000 2.584 369 R HA 0.415 4.704 4.340 -0.085 0.000 0.276 369 R C 0.295 176.311 176.300 -0.473 0.000 1.046 369 R CA -0.216 55.429 56.100 -0.758 0.000 0.906 369 R CB 2.042 31.434 30.300 -1.513 0.000 1.215 369 R HN 0.006 nan 8.270 nan 0.000 0.449 373 S N -0.138 115.595 115.700 0.056 0.000 2.624 373 S HA 0.263 4.682 4.470 -0.085 0.000 0.263 373 S C 0.345 174.938 174.600 -0.012 0.000 1.287 373 S CA -0.288 57.935 58.200 0.039 0.000 0.990 373 S CB 0.319 63.540 63.200 0.035 0.000 0.950 373 S HN 0.692 nan 8.310 nan 0.000 0.561 374 H N 1.217 120.204 119.070 -0.139 0.000 3.184 374 H HA 0.408 4.914 4.556 -0.084 0.000 0.274 374 H C 1.154 176.377 175.328 -0.175 0.000 0.962 374 H CA 1.407 57.329 56.048 -0.210 0.000 1.441 374 H CB -0.960 28.718 29.762 -0.139 0.000 1.518 374 H HN 1.227 nan 8.280 nan 0.000 0.539 378 T N 1.079 115.608 114.554 -0.042 0.000 2.635 378 T HA -0.196 4.104 4.350 -0.085 0.000 0.267 378 T C 2.129 176.794 174.700 -0.058 0.000 1.040 378 T CA 2.166 64.223 62.100 -0.071 0.000 1.156 378 T CB -0.048 68.753 68.868 -0.112 0.000 0.863 378 T HN 0.327 nan 8.240 nan 0.000 0.430 379 A N 1.414 124.207 122.820 -0.045 0.000 1.883 379 A HA 0.067 4.336 4.320 -0.085 0.000 0.217 379 A C 2.661 180.241 177.584 -0.006 0.000 1.186 379 A CA 2.146 54.165 52.037 -0.030 0.000 0.624 379 A CB -1.237 17.750 19.000 -0.022 0.000 0.822 379 A HN 0.538 nan 8.150 nan 0.000 0.444 380 A N -0.190 122.635 122.820 0.008 0.000 1.877 380 A HA -0.090 4.179 4.320 -0.085 0.000 0.216 380 A C 2.141 179.732 177.584 0.011 0.000 1.186 380 A CA 1.583 53.633 52.037 0.020 0.000 0.620 380 A CB -0.652 18.374 19.000 0.043 0.000 0.822 380 A HN 0.505 nan 8.150 nan 0.000 0.443 381 I N -0.368 120.202 120.570 -0.000 0.000 2.179 381 I HA -0.273 3.846 4.170 -0.085 0.000 0.242 381 I C 2.391 178.508 176.117 0.000 0.000 1.088 381 I CA 1.253 62.544 61.300 -0.014 0.000 1.357 381 I CB -0.332 37.652 38.000 -0.026 0.000 1.051 381 I HN 0.285 nan 8.210 nan 0.000 0.409 382 L N 0.478 121.694 121.223 -0.012 0.000 2.093 382 L HA -0.205 4.084 4.340 -0.085 0.000 0.208 382 L C 2.620 179.579 176.870 0.149 0.000 1.085 382 L CA 1.277 56.127 54.840 0.018 0.000 0.755 382 L CB -0.573 41.398 42.059 -0.147 0.000 0.904 382 L HN 0.233 nan 8.230 nan 0.000 0.435 383 K N 0.502 120.951 120.400 0.081 0.000 2.063 383 K HA -0.204 4.065 4.320 -0.085 0.000 0.208 383 K C 1.847 178.481 176.600 0.056 0.000 1.048 383 K CA 1.568 57.900 56.287 0.076 0.000 0.928 383 K CB -0.107 32.417 32.500 0.040 0.000 0.713 383 K HN 0.349 nan 8.250 nan 0.000 0.442 384 N N 0.865 119.587 118.700 0.038 0.000 2.223 384 N HA -0.128 4.561 4.740 -0.085 0.000 0.185 384 N C 1.624 177.144 175.510 0.017 0.000 1.016 384 N CA 1.509 54.568 53.050 0.015 0.000 0.863 384 N CB -0.093 38.390 38.487 -0.006 0.000 0.983 384 N HN 0.444 nan 8.380 nan 0.000 0.429 385 I N -3.754 116.850 120.570 0.057 0.000 3.855 385 I HA 0.375 4.494 4.170 -0.085 0.000 0.327 385 I C 0.881 177.006 176.117 0.015 0.000 1.359 385 I CA 0.049 61.381 61.300 0.054 0.000 1.142 385 I CB 0.324 38.377 38.000 0.087 0.000 1.041 385 I HN -0.049 nan 8.210 nan 0.000 0.403 386 G N 0.417 109.216 108.800 -0.002 0.000 2.168 386 G HA2 -0.254 3.655 3.960 -0.085 0.000 0.197 386 G HA3 -0.254 3.655 3.960 -0.085 0.000 0.197 386 G C -0.203 174.585 174.900 -0.186 0.000 0.997 386 G CA -0.468 44.563 45.100 -0.114 0.000 0.658 386 G HN 0.434 nan 8.290 nan 0.000 0.513 387 Y N 2.313 122.598 120.300 -0.025 0.000 2.319 387 Y HA 0.513 5.012 4.550 -0.085 0.000 0.328 387 Y C 1.338 177.226 175.900 -0.020 0.000 1.133 387 Y CA 0.225 58.312 58.100 -0.023 0.000 1.265 387 Y CB 1.264 39.708 38.460 -0.026 0.000 1.218 387 Y HN 0.348 nan 8.280 nan 0.000 0.508 388 S N 1.051 116.819 115.700 0.113 0.000 2.645 388 S HA 0.167 4.586 4.470 -0.085 0.000 0.266 388 S C 0.877 175.518 174.600 0.068 0.000 1.258 388 S CA -0.732 57.505 58.200 0.062 0.000 0.990 388 S CB 1.077 64.295 63.200 0.030 0.000 0.967 388 S HN 0.796 nan 8.310 nan 0.000 0.556 389 E N 0.774 120.996 120.200 0.037 0.000 2.130 389 E HA -0.210 4.089 4.350 -0.085 0.000 0.196 389 E C 1.523 178.136 176.600 0.021 0.000 0.998 389 E CA 1.166 57.581 56.400 0.023 0.000 0.806 389 E CB -0.255 29.452 29.700 0.012 0.000 0.738 389 E HN 0.565 nan 8.360 nan 0.000 0.459 390 N N 0.918 119.633 118.700 0.025 0.000 2.171 390 N HA -0.123 4.566 4.740 -0.085 0.000 0.184 390 N C 1.370 176.901 175.510 0.035 0.000 1.021 390 N CA 0.907 53.970 53.050 0.022 0.000 0.854 390 N CB -0.188 38.309 38.487 0.017 0.000 0.994 390 N HN 0.141 nan 8.380 nan 0.000 0.426 391 D N 0.859 121.301 120.400 0.070 0.000 2.116 391 D HA -0.127 4.462 4.640 -0.085 0.000 0.193 391 D C 2.093 178.431 176.300 0.064 0.000 0.998 391 D CA 0.777 54.851 54.000 0.124 0.000 0.836 391 D CB -0.239 40.734 40.800 0.288 0.000 0.951 391 D HN 0.327 nan 8.370 nan 0.000 0.449 392 I N 0.586 121.177 120.570 0.036 0.000 2.202 392 I HA -0.262 3.857 4.170 -0.085 0.000 0.242 392 I C 2.679 178.771 176.117 -0.042 0.000 1.091 392 I CA 0.935 62.213 61.300 -0.037 0.000 1.368 392 I CB -0.246 37.737 38.000 -0.028 0.000 1.058 392 I HN -0.025 nan 8.210 nan 0.000 0.410 393 Q N 0.784 120.571 119.800 -0.021 0.000 2.096 393 Q HA -0.306 3.983 4.340 -0.085 0.000 0.204 393 Q C 2.114 178.097 176.000 -0.027 0.000 0.982 393 Q CA 2.149 57.936 55.803 -0.025 0.000 0.850 393 Q CB -0.028 28.701 28.738 -0.014 0.000 0.901 393 Q HN 0.498 nan 8.270 nan 0.000 0.422 394 E N -0.085 120.105 120.200 -0.016 0.000 2.077 394 E HA -0.197 4.102 4.350 -0.085 0.000 0.193 394 E C 1.923 178.505 176.600 -0.030 0.000 0.989 394 E CA 0.984 57.375 56.400 -0.014 0.000 0.800 394 E CB -0.145 29.558 29.700 0.004 0.000 0.746 394 E HN 0.408 nan 8.360 nan 0.000 0.452 395 L N 0.225 121.420 121.223 -0.047 0.000 2.046 395 L HA -0.183 4.106 4.340 -0.085 0.000 0.208 395 L C 2.521 179.346 176.870 -0.076 0.000 1.077 395 L CA 0.871 55.667 54.840 -0.074 0.000 0.747 395 L CB -0.337 41.647 42.059 -0.125 0.000 0.896 395 L HN 0.130 nan 8.230 nan 0.000 0.432 396 V N -0.311 119.557 119.914 -0.076 0.000 2.295 396 V HA -0.278 3.791 4.120 -0.085 0.000 0.246 396 V C 2.685 178.740 176.094 -0.065 0.000 1.049 396 V CA 2.038 64.291 62.300 -0.079 0.000 1.024 396 V CB -0.653 31.124 31.823 -0.077 0.000 0.648 396 V HN 0.657 nan 8.190 nan 0.000 0.447 397 S N 0.114 115.783 115.700 -0.050 0.000 2.383 397 S HA -0.203 4.216 4.470 -0.085 0.000 0.227 397 S C 1.850 176.427 174.600 -0.039 0.000 1.026 397 S CA 1.258 59.433 58.200 -0.041 0.000 0.981 397 S CB -0.456 62.726 63.200 -0.031 0.000 0.818 397 S HN 0.613 nan 8.310 nan 0.000 0.472 398 K N 0.933 121.311 120.400 -0.038 0.000 2.525 398 K HA 0.202 4.471 4.320 -0.085 0.000 0.192 398 K C 1.166 177.742 176.600 -0.039 0.000 1.029 398 K CA 0.368 56.636 56.287 -0.033 0.000 1.029 398 K CB -0.454 32.031 32.500 -0.026 0.000 0.814 398 K HN 0.602 nan 8.250 nan 0.000 0.503 399 G N 1.357 110.126 108.800 -0.053 0.000 2.176 399 G HA2 -0.258 3.651 3.960 -0.085 0.000 0.252 399 G HA3 -0.258 3.651 3.960 -0.085 0.000 0.252 399 G C 0.482 175.346 174.900 -0.060 0.000 1.024 399 G CA 0.081 45.145 45.100 -0.061 0.000 0.755 399 G HN 0.293 nan 8.290 nan 0.000 0.507 400 L N -0.842 120.342 121.223 -0.065 0.000 2.554 400 L HA 0.606 4.895 4.340 -0.085 0.000 0.225 400 L C 1.308 178.121 176.870 -0.095 0.000 1.104 400 L CA 0.856 55.655 54.840 -0.069 0.000 0.866 400 L CB 0.163 42.184 42.059 -0.064 0.000 1.047 400 L HN 0.621 nan 8.230 nan 0.000 0.468 401 A N 0.109 122.864 122.820 -0.108 0.000 2.594 401 A HA 0.582 4.851 4.320 -0.085 0.000 0.295 401 A C -1.300 176.196 177.584 -0.146 0.000 1.071 401 A CA -0.578 51.380 52.037 -0.132 0.000 0.685 401 A CB 1.822 20.733 19.000 -0.149 0.000 1.285 401 A HN -0.056 nan 8.150 nan 0.000 0.405 402 K N 1.464 121.752 120.400 -0.187 0.000 2.345 402 K HA 0.656 4.925 4.320 -0.085 0.000 0.255 402 K C -0.194 176.275 176.600 -0.217 0.000 0.934 402 K CA -0.535 55.615 56.287 -0.229 0.000 0.801 402 K CB 1.717 34.001 32.500 -0.360 0.000 1.137 402 K HN 0.926 nan 8.250 nan 0.000 0.424 403 V N 0.181 119.993 119.914 -0.169 0.000 3.613 403 V HA 0.412 4.481 4.120 -0.085 0.000 0.283 403 V C 0.386 176.398 176.094 -0.137 0.000 1.052 403 V CA -0.677 61.543 62.300 -0.133 0.000 0.937 403 V CB 0.536 32.305 31.823 -0.090 0.000 1.241 403 V HN 0.938 nan 8.190 nan 0.000 0.429 404 E N 0.404 120.550 120.200 -0.090 0.000 2.437 404 E HA 0.016 4.315 4.350 -0.085 0.000 0.263 404 E C -0.233 176.324 176.600 -0.071 0.000 1.030 404 E CA -0.248 56.110 56.400 -0.071 0.000 0.934 404 E CB 0.296 29.975 29.700 -0.035 0.000 0.943 404 E HN 0.777 nan 8.360 nan 0.000 0.444 405 D N 0.000 120.365 120.400 -0.058 0.000 6.856 405 D HA 0.000 4.589 4.640 -0.085 0.000 0.175 405 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 405 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683