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 2al4_1_E DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.525 175.510 0.026 0.000 1.280 3 N CA 0.000 53.068 53.050 0.030 0.000 0.885 3 N CB 0.000 38.515 38.487 0.047 0.000 1.341 4 K N -0.056 120.357 120.400 0.023 0.000 2.444 4 K HA 0.941 5.261 4.320 0.000 0.000 0.252 4 K C 0.156 176.774 176.600 0.030 0.000 0.993 4 K CA -0.178 56.120 56.287 0.018 0.000 0.847 4 K CB 0.952 33.452 32.500 -0.001 0.000 1.340 4 K HN 1.010 nan 8.250 nan 0.000 0.446 5 T N 1.949 116.522 114.554 0.032 0.000 2.799 5 T HA 0.291 4.641 4.350 0.000 0.000 0.296 5 T C 0.214 174.932 174.700 0.031 0.000 0.947 5 T CA -0.239 61.893 62.100 0.054 0.000 1.141 5 T CB 0.272 69.162 68.868 0.037 0.000 0.891 5 T HN 0.406 nan 8.240 nan 0.000 0.533 6 V N 5.307 125.247 119.914 0.043 0.000 2.508 6 V HA 0.089 4.210 4.120 0.000 0.000 0.281 6 V C 0.527 176.634 176.094 0.021 0.000 1.041 6 V CA -0.470 61.791 62.300 -0.066 0.000 1.016 6 V CB 0.972 32.590 31.823 -0.341 0.000 0.984 6 V HN 0.646 nan 8.190 nan 0.000 0.478 7 V N 6.828 126.729 119.914 -0.021 0.000 2.389 7 V HA 0.186 4.306 4.120 0.000 0.000 0.264 7 V C 0.177 176.268 176.094 -0.005 0.000 1.049 7 V CA -0.236 62.068 62.300 0.007 0.000 0.932 7 V CB 1.263 33.080 31.823 -0.010 0.000 1.011 7 V HN 0.616 nan 8.190 nan 0.000 0.475 8 V N 4.533 124.474 119.914 0.045 0.000 2.383 8 V HA 0.336 4.456 4.120 0.000 0.000 0.275 8 V C 0.505 176.590 176.094 -0.015 0.000 1.036 8 V CA -0.168 62.142 62.300 0.017 0.000 0.889 8 V CB 1.671 33.540 31.823 0.076 0.000 0.985 8 V HN 0.892 nan 8.190 nan 0.000 0.459 9 T N 3.846 118.370 114.554 -0.049 0.000 2.837 9 T HA 0.612 4.962 4.350 0.000 0.000 0.285 9 T C -0.235 174.407 174.700 -0.096 0.000 0.984 9 T CA 0.040 62.099 62.100 -0.070 0.000 1.049 9 T CB 1.316 70.143 68.868 -0.068 0.000 0.947 9 T HN 0.926 nan 8.240 nan 0.000 0.472 10 T N 3.511 117.985 114.554 -0.132 0.000 2.681 10 T HA 0.691 5.041 4.350 0.000 0.000 0.296 10 T C -1.689 172.883 174.700 -0.212 0.000 1.157 10 T CA -0.681 61.318 62.100 -0.168 0.000 1.025 10 T CB 1.172 69.938 68.868 -0.170 0.000 1.441 10 T HN 0.685 nan 8.240 nan 0.000 0.504 11 I N 1.365 121.789 120.570 -0.243 0.000 2.730 11 I HA 0.527 4.697 4.170 0.000 0.000 0.298 11 I C -1.113 174.892 176.117 -0.187 0.000 1.089 11 I CA -1.309 59.837 61.300 -0.258 0.000 1.041 11 I CB 1.745 39.480 38.000 -0.441 0.000 1.235 11 I HN 0.578 nan 8.210 nan 0.000 0.423 12 L N 6.070 127.212 121.223 -0.134 0.000 2.454 12 L HA 0.265 4.605 4.340 0.000 0.000 0.284 12 L C -0.640 176.219 176.870 -0.019 0.000 1.139 12 L CA 0.369 55.169 54.840 -0.068 0.000 0.911 12 L CB -0.253 41.792 42.059 -0.023 0.000 1.262 12 L HN 0.482 nan 8.230 nan 0.000 0.453 13 E N 1.963 122.170 120.200 0.011 0.000 2.281 13 E HA 0.290 4.640 4.350 0.000 0.000 0.266 13 E C -1.065 175.585 176.600 0.085 0.000 0.893 13 E CA -0.384 56.079 56.400 0.105 0.000 0.798 13 E CB 1.526 31.331 29.700 0.175 0.000 1.245 13 E HN 0.323 nan 8.360 nan 0.000 0.410 14 S N 5.666 121.346 115.700 -0.034 0.000 2.565 14 S HA 0.287 4.757 4.470 0.000 0.000 0.276 14 S C -1.896 172.242 174.600 -0.770 0.000 1.326 14 S CA -0.866 57.137 58.200 -0.328 0.000 1.045 14 S CB 0.992 64.089 63.200 -0.170 0.000 0.918 14 S HN 0.514 nan 8.310 nan 0.000 0.505 15 P HA 0.204 nan 4.420 nan 0.000 0.254 15 P C -0.156 176.583 177.300 -0.935 0.000 1.620 15 P CA -0.087 62.287 63.100 -1.210 0.000 1.050 15 P CB -0.044 30.722 31.700 -1.557 0.000 1.539 16 Y N 0.092 120.132 120.300 -0.434 0.000 2.153 16 Y HA 0.011 4.562 4.550 0.000 0.000 0.289 16 Y C 1.429 177.148 175.900 -0.302 0.000 1.127 16 Y CA 0.999 58.946 58.100 -0.254 0.000 1.131 16 Y CB -0.343 38.047 38.460 -0.117 0.000 0.995 16 Y HN -0.248 nan 8.280 nan 0.000 0.505 17 V N 1.377 121.233 119.914 -0.097 0.000 2.612 17 V HA 0.364 4.485 4.120 0.000 0.000 0.301 17 V C -0.698 175.337 176.094 -0.098 0.000 1.059 17 V CA -0.922 61.294 62.300 -0.140 0.000 0.886 17 V CB 1.640 33.362 31.823 -0.168 0.000 1.007 17 V HN 0.101 nan 8.190 nan 0.000 0.426 18 M N 4.724 124.290 119.600 -0.057 0.000 2.501 18 M HA 0.610 5.091 4.480 0.000 0.000 0.293 18 M C -0.728 175.643 176.300 0.119 0.000 1.192 18 M CA -0.841 54.466 55.300 0.012 0.000 0.886 18 M CB 2.451 35.022 32.600 -0.047 0.000 1.710 18 M HN 0.611 nan 8.290 nan 0.000 0.457 19 M N 3.074 122.750 119.600 0.127 0.000 2.184 19 M HA 0.267 4.747 4.480 0.000 0.000 0.351 19 M C -0.596 175.688 176.300 -0.027 0.000 1.395 19 M CA 0.393 55.738 55.300 0.075 0.000 1.117 19 M CB 0.145 32.791 32.600 0.078 0.000 1.708 19 M HN 0.417 nan 8.290 nan 0.000 0.468 20 K N 3.839 124.137 120.400 -0.169 0.000 2.414 20 K HA 0.027 4.347 4.320 0.000 0.000 0.272 20 K C -0.193 176.345 176.600 -0.104 0.000 0.993 20 K CA -0.029 56.080 56.287 -0.297 0.000 0.964 20 K CB 0.372 32.310 32.500 -0.938 0.000 0.925 20 K HN 0.613 nan 8.250 nan 0.000 0.487 21 K N 2.699 123.100 120.400 0.002 0.000 2.511 21 K HA -0.168 4.152 4.320 0.000 0.000 0.280 21 K C -0.273 176.475 176.600 0.246 0.000 1.008 21 K CA 0.405 56.752 56.287 0.101 0.000 1.050 21 K CB 0.121 32.669 32.500 0.081 0.000 0.889 21 K HN 0.573 nan 8.250 nan 0.000 0.484 22 N N 2.532 121.327 118.700 0.159 0.000 2.741 22 N HA -0.196 4.544 4.740 0.000 0.000 0.251 22 N C -0.736 174.826 175.510 0.087 0.000 1.112 22 N CA 1.018 54.133 53.050 0.107 0.000 0.750 22 N CB -1.335 37.184 38.487 0.053 0.000 1.119 22 N HN 0.639 nan 8.380 nan 0.000 0.561 23 H N -0.362 118.683 119.070 -0.042 0.000 2.549 23 H HA 0.206 4.762 4.556 0.000 0.000 0.279 23 H C 1.267 176.540 175.328 -0.092 0.000 1.018 23 H CA 0.070 56.074 56.048 -0.074 0.000 1.175 23 H CB 0.537 30.235 29.762 -0.107 0.000 1.485 23 H HN 0.200 nan 8.280 nan 0.000 0.543 24 E N 0.300 120.522 120.200 0.036 0.000 2.171 24 E HA -0.165 4.185 4.350 0.000 0.000 0.197 24 E C 1.170 177.760 176.600 -0.016 0.000 0.997 24 E CA 1.306 57.709 56.400 0.004 0.000 0.810 24 E CB -0.087 29.622 29.700 0.015 0.000 0.738 24 E HN 0.511 nan 8.360 nan 0.000 0.467 25 M N -0.123 119.460 119.600 -0.027 0.000 2.495 25 M HA 0.146 4.626 4.480 0.000 0.000 0.237 25 M C 0.292 176.563 176.300 -0.049 0.000 1.131 25 M CA 0.013 55.293 55.300 -0.034 0.000 1.032 25 M CB 0.348 32.928 32.600 -0.034 0.000 1.513 25 M HN -0.004 nan 8.290 nan 0.000 0.488 26 L N 0.600 121.784 121.223 -0.065 0.000 2.543 26 L HA 0.443 4.783 4.340 0.000 0.000 0.231 26 L C 0.691 177.528 176.870 -0.054 0.000 1.194 26 L CA -0.406 54.392 54.840 -0.071 0.000 0.823 26 L CB 0.413 42.417 42.059 -0.093 0.000 1.374 26 L HN 0.153 nan 8.230 nan 0.000 0.507 27 E N -0.979 119.194 120.200 -0.046 0.000 2.392 27 E HA 0.621 4.971 4.350 0.000 0.000 0.269 27 E C -0.118 176.464 176.600 -0.031 0.000 0.924 27 E CA -0.333 56.046 56.400 -0.035 0.000 0.784 27 E CB 1.465 nan 29.700 nan 0.000 1.292 27 E HN 1.064 nan 8.360 nan 0.000 0.447 28 G N 0.559 109.351 108.800 -0.013 0.000 2.725 28 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 28 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 28 G C 0.470 175.381 174.900 0.019 0.000 1.357 28 G CA 0.203 45.302 45.100 -0.002 0.000 0.866 28 G HN 0.888 nan 8.290 nan 0.000 0.548 29 N N 0.400 119.119 118.700 0.032 0.000 2.453 29 N HA -0.055 4.685 4.740 0.000 0.000 0.183 29 N C 1.837 177.394 175.510 0.077 0.000 1.041 29 N CA 1.088 54.205 53.050 0.112 0.000 0.900 29 N CB -0.130 38.380 38.487 0.038 0.000 0.961 29 N HN 0.620 nan 8.380 nan 0.000 0.443 30 E N 1.575 121.784 120.200 0.016 0.000 2.333 30 E HA -0.105 4.245 4.350 0.000 0.000 0.198 30 E C 1.338 177.931 176.600 -0.011 0.000 1.007 30 E CA 0.440 56.855 56.400 0.025 0.000 0.845 30 E CB 0.129 29.852 29.700 0.039 0.000 0.766 30 E HN 0.384 nan 8.360 nan 0.000 0.507 31 R N -0.867 119.541 120.500 -0.153 0.000 2.148 31 R HA -0.089 4.251 4.340 0.000 0.000 0.227 31 R C 0.353 176.355 176.300 -0.496 0.000 1.103 31 R CA 0.769 56.663 56.100 -0.344 0.000 0.983 31 R CB -0.021 29.881 30.300 -0.664 0.000 0.874 31 R HN 0.069 nan 8.270 nan 0.000 0.451 32 Y N 0.637 120.922 120.300 -0.024 0.000 2.419 32 Y HA 0.270 4.820 4.550 0.000 0.000 0.328 32 Y C 0.266 176.131 175.900 -0.059 0.000 1.162 32 Y CA -1.340 56.729 58.100 -0.052 0.000 1.174 32 Y CB 1.053 39.495 38.460 -0.030 0.000 1.228 32 Y HN 0.023 nan 8.280 nan 0.000 0.473 33 E N 0.178 120.425 120.200 0.079 0.000 2.408 33 E HA 0.827 5.178 4.350 0.000 0.000 0.275 33 E C -0.739 175.676 176.600 -0.308 0.000 0.935 33 E CA -1.189 55.212 56.400 0.001 0.000 0.775 33 E CB 2.618 32.388 29.700 0.117 0.000 1.277 33 E HN 0.889 nan 8.360 nan 0.000 0.455 34 G N 0.204 108.555 108.800 -0.749 0.000 2.359 34 G HA2 -0.128 3.832 3.960 0.000 0.000 0.314 34 G HA3 -0.128 3.832 3.960 0.000 0.000 0.314 34 G C -0.605 173.531 174.900 -1.272 0.000 1.364 34 G CA -0.323 43.825 45.100 -1.586 0.000 0.978 34 G HN 0.617 nan 8.290 nan 0.000 0.615 35 Y N -0.056 119.378 120.300 -1.443 0.000 2.114 35 Y HA -0.159 4.391 4.550 0.000 0.000 0.282 35 Y C 2.959 178.756 175.900 -0.171 0.000 1.165 35 Y CA 3.130 60.919 58.100 -0.517 0.000 1.148 35 Y CB -0.388 38.035 38.460 -0.063 0.000 0.972 35 Y HN 0.556 nan 8.280 nan 0.000 0.504 36 C N -1.034 118.328 119.300 0.103 0.000 2.448 36 C HA -0.044 4.416 4.460 0.000 0.000 0.280 36 C C 2.738 177.671 174.990 -0.096 0.000 1.398 36 C CA 0.745 59.783 59.018 0.034 0.000 1.774 36 C CB -1.142 26.657 27.740 0.098 0.000 1.888 36 C HN 0.501 nan 8.230 nan 0.000 0.519 37 V N 1.015 120.860 119.914 -0.114 0.000 2.379 37 V HA -0.149 3.971 4.120 0.000 0.000 0.245 37 V C 2.079 178.158 176.094 -0.025 0.000 1.044 37 V CA 2.050 64.326 62.300 -0.040 0.000 1.036 37 V CB -0.574 31.242 31.823 -0.011 0.000 0.664 37 V HN 0.431 nan 8.190 nan 0.000 0.453 38 D N -0.032 120.339 120.400 -0.049 0.000 2.144 38 D HA -0.119 4.522 4.640 0.000 0.000 0.200 38 D C 1.932 178.162 176.300 -0.118 0.000 0.978 38 D CA 0.965 54.957 54.000 -0.013 0.000 0.833 38 D CB -0.217 40.633 40.800 0.083 0.000 0.961 38 D HN 0.329 nan 8.370 nan 0.000 0.470 39 L N 0.979 122.058 121.223 -0.240 0.000 2.056 39 L HA -0.036 4.304 4.340 0.000 0.000 0.207 39 L C 2.097 178.829 176.870 -0.230 0.000 1.078 39 L CA 1.711 56.376 54.840 -0.291 0.000 0.749 39 L CB -0.832 40.970 42.059 -0.428 0.000 0.901 39 L HN -0.032 nan 8.230 nan 0.000 0.433 40 A N -0.340 122.347 122.820 -0.222 0.000 1.908 40 A HA -0.146 4.174 4.320 0.000 0.000 0.218 40 A C 2.467 179.805 177.584 -0.409 0.000 1.181 40 A CA 1.972 53.817 52.037 -0.321 0.000 0.627 40 A CB -1.233 17.582 19.000 -0.308 0.000 0.818 40 A HN 0.595 nan 8.150 nan 0.000 0.445 41 A N -0.643 122.070 122.820 -0.179 0.000 1.902 41 A HA -0.165 4.156 4.320 0.000 0.000 0.217 41 A C 2.008 179.526 177.584 -0.110 0.000 1.181 41 A CA 1.687 53.694 52.037 -0.049 0.000 0.623 41 A CB -0.408 18.633 19.000 0.068 0.000 0.818 41 A HN 0.506 nan 8.150 nan 0.000 0.443 42 E N -0.286 119.857 120.200 -0.094 0.000 2.072 42 E HA -0.111 4.239 4.350 0.000 0.000 0.190 42 E C 2.059 178.654 176.600 -0.008 0.000 0.982 42 E CA 0.779 57.167 56.400 -0.019 0.000 0.803 42 E CB -0.262 29.449 29.700 0.019 0.000 0.755 42 E HN 0.531 nan 8.360 nan 0.000 0.453 43 I N 1.159 121.656 120.570 -0.122 0.000 2.179 43 I HA -0.213 3.957 4.170 0.000 0.000 0.242 43 I C 2.461 178.368 176.117 -0.350 0.000 1.088 43 I CA 1.041 62.263 61.300 -0.131 0.000 1.357 43 I CB -1.394 36.542 38.000 -0.107 0.000 1.051 43 I HN -0.056 nan 8.210 nan 0.000 0.409 44 A N 0.549 122.975 122.820 -0.657 0.000 1.933 44 A HA -0.245 4.075 4.320 0.000 0.000 0.218 44 A C 2.461 179.639 177.584 -0.676 0.000 1.175 44 A CA 1.843 53.115 52.037 -1.276 0.000 0.628 44 A CB -0.529 17.914 19.000 -0.928 0.000 0.814 44 A HN 0.400 nan 8.150 nan 0.000 0.444 45 K N -1.249 118.939 120.400 -0.354 0.000 2.025 45 K HA -0.189 4.131 4.320 0.000 0.000 0.207 45 K C 1.967 178.398 176.600 -0.282 0.000 1.049 45 K CA 1.452 57.576 56.287 -0.271 0.000 0.933 45 K CB -0.315 32.034 32.500 -0.251 0.000 0.714 45 K HN 0.625 nan 8.250 nan 0.000 0.438 46 H N -0.630 118.342 119.070 -0.164 0.000 2.423 46 H HA -0.057 4.499 4.556 0.000 0.000 0.297 46 H C 1.972 177.250 175.328 -0.083 0.000 1.075 46 H CA 1.387 57.375 56.048 -0.100 0.000 1.342 46 H CB 0.074 29.791 29.762 -0.075 0.000 1.395 46 H HN 0.334 nan 8.280 nan 0.000 0.530 47 C N -0.331 118.949 119.300 -0.032 0.000 2.673 47 C HA 0.264 4.725 4.460 0.000 0.000 0.264 47 C C 1.602 176.618 174.990 0.043 0.000 1.304 47 C CA 0.539 59.584 59.018 0.045 0.000 1.727 47 C CB -0.453 27.403 27.740 0.194 0.000 1.932 47 C HN 0.784 nan 8.230 nan 0.000 0.563 48 G N 1.724 110.467 108.800 -0.095 0.000 2.256 48 G HA2 -0.221 3.740 3.960 0.000 0.000 0.272 48 G HA3 -0.221 3.740 3.960 0.000 0.000 0.272 48 G C -0.337 174.613 174.900 0.082 0.000 1.076 48 G CA 0.479 45.562 45.100 -0.027 0.000 0.882 48 G HN 0.750 nan 8.290 nan 0.000 0.497 49 F N -2.430 117.551 119.950 0.052 0.000 2.603 49 F HA 0.960 5.487 4.527 0.001 0.000 0.317 49 F C -0.152 175.732 175.800 0.140 0.000 1.066 49 F CA -1.692 56.351 58.000 0.072 0.000 0.941 49 F CB 0.795 39.830 39.000 0.058 0.000 1.291 49 F HN 0.392 nan 8.300 nan 0.000 0.472 50 K N 1.178 121.841 120.400 0.437 0.000 2.098 50 K HA 0.763 5.083 4.320 0.000 0.000 0.261 50 K C -1.692 175.203 176.600 0.492 0.000 0.987 50 K CA -0.058 56.422 56.287 0.323 0.000 0.916 50 K CB 0.843 33.422 32.500 0.131 0.000 1.039 50 K HN 1.108 nan 8.250 nan 0.000 0.455 51 Y N -1.790 118.638 120.300 0.213 0.000 2.625 51 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 51 Y C -0.588 175.375 175.900 0.105 0.000 1.123 51 Y CA -1.573 56.639 58.100 0.187 0.000 1.046 51 Y CB 1.770 40.413 38.460 0.306 0.000 1.299 51 Y HN 0.560 nan 8.280 nan 0.000 0.464 52 K N 2.879 123.366 120.400 0.144 0.000 2.463 52 K HA 0.529 4.849 4.320 0.000 0.000 0.255 52 K C -1.782 174.912 176.600 0.157 0.000 0.942 52 K CA -0.602 55.720 56.287 0.059 0.000 0.814 52 K CB 1.243 33.766 32.500 0.038 0.000 1.122 52 K HN 0.912 nan 8.250 nan 0.000 0.425 53 L N 3.837 125.160 121.223 0.167 0.000 2.319 53 L HA 0.273 4.613 4.340 0.000 0.000 0.280 53 L C 0.359 177.264 176.870 0.057 0.000 1.099 53 L CA -0.171 54.747 54.840 0.129 0.000 0.828 53 L CB 1.135 43.273 42.059 0.130 0.000 1.150 53 L HN 0.751 nan 8.230 nan 0.000 0.442 54 T N 0.912 115.457 114.554 -0.014 0.000 2.893 54 T HA 0.574 4.924 4.350 0.000 0.000 0.293 54 T C -0.440 174.201 174.700 -0.098 0.000 1.027 54 T CA -0.865 61.221 62.100 -0.024 0.000 0.988 54 T CB 1.771 70.640 68.868 0.001 0.000 1.043 54 T HN 0.152 nan 8.240 nan 0.000 0.461 55 I N 3.292 123.805 120.570 -0.096 0.000 2.342 55 I HA 0.234 4.404 4.170 0.000 0.000 0.291 55 I C 1.103 177.175 176.117 -0.075 0.000 1.010 55 I CA -1.082 60.144 61.300 -0.124 0.000 1.308 55 I CB 1.187 39.125 38.000 -0.102 0.000 1.400 55 I HN 0.701 nan 8.210 nan 0.000 0.488 56 V N 7.756 127.613 119.914 -0.094 0.000 2.625 56 V HA -0.029 4.091 4.120 0.000 0.000 0.305 56 V C 1.650 177.721 176.094 -0.039 0.000 1.055 56 V CA 1.035 63.295 62.300 -0.067 0.000 1.209 56 V CB 0.820 32.585 31.823 -0.096 0.000 0.877 56 V HN 1.049 nan 8.190 nan 0.000 0.489 57 G N 5.154 113.945 108.800 -0.015 0.000 2.469 57 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 57 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 57 G C 0.883 175.784 174.900 0.002 0.000 1.150 57 G CA 0.973 46.072 45.100 -0.001 0.000 0.763 57 G HN 1.040 nan 8.290 nan 0.000 0.561 58 D N -0.708 119.696 120.400 0.006 0.000 2.339 58 D HA 0.232 4.873 4.640 0.000 0.000 0.217 58 D C 1.663 177.968 176.300 0.009 0.000 1.050 58 D CA 0.448 54.457 54.000 0.015 0.000 0.856 58 D CB -0.655 40.163 40.800 0.030 0.000 0.922 58 D HN 0.515 nan 8.370 nan 0.000 0.518 59 G N 0.328 109.118 108.800 -0.017 0.000 2.203 59 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 59 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 59 G C 0.041 174.917 174.900 -0.039 0.000 1.012 59 G CA 0.601 45.679 45.100 -0.036 0.000 0.749 59 G HN 0.508 nan 8.290 nan 0.000 0.512 60 K N -1.794 118.588 120.400 -0.029 0.000 2.281 60 K HA 0.617 4.937 4.320 0.000 0.000 0.242 60 K C 0.586 177.165 176.600 -0.035 0.000 0.971 60 K CA -1.108 55.197 56.287 0.031 0.000 0.834 60 K CB 1.163 33.722 32.500 0.099 0.000 1.181 60 K HN -0.017 nan 8.250 nan 0.000 0.435 61 Y N 0.473 120.807 120.300 0.057 0.000 2.176 61 Y HA 0.092 4.642 4.550 0.000 0.000 0.291 61 Y C 1.105 177.062 175.900 0.095 0.000 1.122 61 Y CA 1.098 59.230 58.100 0.053 0.000 1.128 61 Y CB 0.487 38.977 38.460 0.050 0.000 1.005 61 Y HN 0.796 nan 8.280 nan 0.000 0.509 62 G N -0.715 108.267 108.800 0.304 0.000 2.404 62 G HA2 0.483 4.443 3.960 0.000 0.000 0.230 62 G HA3 0.483 4.443 3.960 0.000 0.000 0.230 62 G C -1.696 173.438 174.900 0.391 0.000 1.516 62 G CA -0.502 44.793 45.100 0.325 0.000 1.026 62 G HN 0.442 nan 8.290 nan 0.000 0.660 63 A N 2.395 125.414 122.820 0.332 0.000 2.572 63 A HA 0.933 5.253 4.320 0.000 0.000 0.295 63 A C -0.304 177.141 177.584 -0.232 0.000 1.072 63 A CA -0.803 51.298 52.037 0.107 0.000 0.691 63 A CB 1.819 20.840 19.000 0.036 0.000 1.291 63 A HN 1.045 nan 8.150 nan 0.000 0.404 64 R N 1.474 121.516 120.500 -0.763 0.000 2.229 64 R HA 0.234 4.574 4.340 0.000 0.000 0.328 64 R C -0.927 175.100 176.300 -0.456 0.000 1.009 64 R CA -0.493 55.003 56.100 -1.007 0.000 0.864 64 R CB 0.686 30.027 30.300 -1.599 0.000 1.085 64 R HN 0.857 nan 8.270 nan 0.000 0.453 65 D N 3.449 123.673 120.400 -0.293 0.000 2.458 65 D HA -0.025 4.615 4.640 0.000 0.000 0.243 65 D C 0.739 176.945 176.300 -0.156 0.000 1.146 65 D CA 0.302 54.204 54.000 -0.164 0.000 0.877 65 D CB 1.521 42.261 40.800 -0.098 0.000 1.176 65 D HN 0.693 nan 8.370 nan 0.000 0.461 66 A N 3.667 126.419 122.820 -0.113 0.000 1.972 66 A HA -0.162 4.158 4.320 0.000 0.000 0.219 66 A C 1.912 179.458 177.584 -0.064 0.000 1.169 66 A CA 2.436 54.422 52.037 -0.086 0.000 0.635 66 A CB -0.727 18.240 19.000 -0.056 0.000 0.810 66 A HN 0.765 nan 8.150 nan 0.000 0.446 67 D N -1.119 119.249 120.400 -0.053 0.000 2.165 67 D HA -0.043 4.597 4.640 0.000 0.000 0.213 67 D C 2.166 178.443 176.300 -0.038 0.000 0.983 67 D CA 2.113 56.091 54.000 -0.037 0.000 0.881 67 D CB -1.304 nan 40.800 nan 0.000 1.028 67 D HN 0.610 nan 8.370 nan 0.000 0.457 68 T N -3.045 111.484 114.554 -0.042 0.000 2.995 68 T HA 0.001 4.351 4.350 0.000 0.000 0.269 68 T C 1.190 175.868 174.700 -0.035 0.000 1.091 68 T CA 1.462 63.542 62.100 -0.033 0.000 1.128 68 T CB -0.010 68.839 68.868 -0.032 0.000 0.891 68 T HN 0.321 nan 8.240 nan 0.000 0.492 69 K N 0.174 120.530 120.400 -0.073 0.000 3.341 69 K HA -0.118 4.202 4.320 0.000 0.000 0.305 69 K C -0.117 176.429 176.600 -0.090 0.000 1.270 69 K CA 0.462 56.687 56.287 -0.103 0.000 0.897 69 K CB -2.573 29.905 32.500 -0.037 0.000 1.264 69 K HN 0.579 nan 8.250 nan 0.000 0.468 70 I N 0.553 121.092 120.570 -0.051 0.000 2.396 70 I HA 0.153 4.323 4.170 0.000 0.000 0.292 70 I C 0.646 176.800 176.117 0.063 0.000 0.999 70 I CA -0.621 60.731 61.300 0.087 0.000 1.310 70 I CB 0.454 38.478 38.000 0.041 0.000 1.404 70 I HN -0.043 nan 8.210 nan 0.000 0.496 71 W N 6.194 127.660 121.300 0.275 0.000 2.315 71 W HA 0.205 4.865 4.660 0.000 0.000 0.316 71 W C 0.442 177.088 176.519 0.211 0.000 1.211 71 W CA -0.157 57.299 57.345 0.185 0.000 1.201 71 W CB 0.564 30.071 29.460 0.078 0.000 1.184 71 W HN 0.519 nan 8.180 nan 0.000 0.544 72 N N 1.576 120.487 118.700 0.351 0.000 2.725 72 N HA 0.782 5.523 4.740 0.000 0.000 0.312 72 N C 0.612 176.258 175.510 0.227 0.000 1.295 72 N CA 0.019 53.212 53.050 0.238 0.000 0.914 72 N CB -0.183 38.388 38.487 0.138 0.000 1.177 72 N HN 0.677 nan 8.380 nan 0.000 0.601 73 G N -0.717 108.168 108.800 0.143 0.000 2.601 73 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 73 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 73 G C 0.672 175.609 174.900 0.062 0.000 1.289 73 G CA 0.572 45.727 45.100 0.093 0.000 0.920 73 G HN 0.668 nan 8.290 nan 0.000 0.571 74 M N -0.633 118.972 119.600 0.008 0.000 2.159 74 M HA -0.106 4.374 4.480 0.000 0.000 0.263 74 M C 2.789 179.067 176.300 -0.037 0.000 1.063 74 M CA 1.995 57.276 55.300 -0.032 0.000 1.110 74 M CB -0.551 32.006 32.600 -0.071 0.000 1.374 74 M HN 0.376 nan 8.290 nan 0.000 0.411 75 V N 0.278 120.187 119.914 -0.007 0.000 2.295 75 V HA -0.207 3.913 4.120 0.000 0.000 0.246 75 V C 2.598 178.605 176.094 -0.145 0.000 1.049 75 V CA 2.233 64.455 62.300 -0.130 0.000 1.024 75 V CB -1.658 30.092 31.823 -0.123 0.000 0.648 75 V HN 0.625 nan 8.190 nan 0.000 0.447 76 G N -0.457 108.384 108.800 0.068 0.000 2.440 76 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 76 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 76 G C 1.431 176.390 174.900 0.099 0.000 1.154 76 G CA 0.860 46.060 45.100 0.166 0.000 0.767 76 G HN 0.583 nan 8.290 nan 0.000 0.552 77 E N 0.105 120.342 120.200 0.063 0.000 2.160 77 E HA -0.077 4.273 4.350 0.000 0.000 0.195 77 E C 2.551 179.127 176.600 -0.041 0.000 0.991 77 E CA 0.579 57.002 56.400 0.037 0.000 0.810 77 E CB -0.167 29.535 29.700 0.005 0.000 0.742 77 E HN 0.433 nan 8.360 nan 0.000 0.466 78 L N 0.349 121.496 121.223 -0.126 0.000 2.068 78 L HA -0.124 4.216 4.340 0.000 0.000 0.204 78 L C 2.538 179.260 176.870 -0.247 0.000 1.076 78 L CA 0.547 55.276 54.840 -0.185 0.000 0.753 78 L CB -0.399 41.516 42.059 -0.241 0.000 0.910 78 L HN 0.001 nan 8.230 nan 0.000 0.439 79 V N -0.861 118.822 119.914 -0.386 0.000 2.332 79 V HA -0.302 3.818 4.120 0.000 0.000 0.248 79 V C 1.792 177.549 176.094 -0.562 0.000 1.055 79 V CA 1.805 63.760 62.300 -0.574 0.000 1.038 79 V CB -0.655 30.638 31.823 -0.884 0.000 0.651 79 V HN 0.375 nan 8.190 nan 0.000 0.450 80 Y N 0.162 120.440 120.300 -0.036 0.000 2.461 80 Y HA 0.468 5.018 4.550 0.000 0.000 0.277 80 Y C 1.803 177.688 175.900 -0.025 0.000 1.182 80 Y CA 0.009 58.101 58.100 -0.014 0.000 1.276 80 Y CB -0.275 38.191 38.460 0.011 0.000 1.087 80 Y HN 0.303 nan 8.280 nan 0.000 0.519 81 G N 0.185 108.995 108.800 0.017 0.000 2.147 81 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 81 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 81 G C 1.269 176.176 174.900 0.012 0.000 1.005 81 G CA 0.413 45.513 45.100 -0.000 0.000 0.713 81 G HN 0.235 nan 8.290 nan 0.000 0.515 82 K N -0.393 120.023 120.400 0.027 0.000 2.314 82 K HA 0.517 4.837 4.320 0.000 0.000 0.198 82 K C 1.202 177.797 176.600 -0.007 0.000 1.045 82 K CA 1.231 57.531 56.287 0.021 0.000 0.988 82 K CB 0.367 32.894 32.500 0.044 0.000 0.783 82 K HN 1.130 nan 8.250 nan 0.000 0.484 83 A N 0.627 123.429 122.820 -0.031 0.000 2.515 83 A HA 0.446 4.766 4.320 0.000 0.000 0.296 83 A C -0.431 177.106 177.584 -0.078 0.000 1.094 83 A CA -0.643 51.364 52.037 -0.050 0.000 0.718 83 A CB 1.228 20.196 19.000 -0.054 0.000 1.307 83 A HN -0.070 nan 8.150 nan 0.000 0.408 84 D N -0.034 120.311 120.400 -0.092 0.000 2.327 84 D HA 0.217 4.857 4.640 0.000 0.000 0.205 84 D C 0.076 176.286 176.300 -0.150 0.000 0.989 84 D CA 1.141 55.065 54.000 -0.127 0.000 0.873 84 D CB 0.775 41.484 40.800 -0.152 0.000 0.955 84 D HN 0.474 nan 8.370 nan 0.000 0.515 85 I N -0.369 120.121 120.570 -0.132 0.000 2.882 85 I HA 0.411 4.581 4.170 0.000 0.000 0.298 85 I C -2.070 173.989 176.117 -0.096 0.000 1.462 85 I CA -0.797 60.426 61.300 -0.127 0.000 1.000 85 I CB 2.120 40.035 38.000 -0.142 0.000 1.340 85 I HN -0.207 nan 8.210 nan 0.000 0.462 86 A N 7.641 130.409 122.820 -0.087 0.000 2.304 86 A HA 0.792 5.112 4.320 0.000 0.000 0.314 86 A C -1.101 176.472 177.584 -0.018 0.000 1.187 86 A CA -0.397 51.602 52.037 -0.063 0.000 0.810 86 A CB 0.697 19.654 19.000 -0.071 0.000 1.183 86 A HN 0.543 nan 8.150 nan 0.000 0.487 87 I N 2.655 123.206 120.570 -0.032 0.000 2.464 87 I HA 0.596 4.767 4.170 0.000 0.000 0.277 87 I C 0.246 176.346 176.117 -0.029 0.000 1.040 87 I CA 0.090 61.373 61.300 -0.027 0.000 1.153 87 I CB 1.133 39.082 38.000 -0.085 0.000 1.274 87 I HN 0.801 nan 8.210 nan 0.000 0.469 88 A N 7.529 130.370 122.820 0.035 0.000 2.536 88 A HA 0.723 5.043 4.320 0.000 0.000 0.293 88 A C -2.787 174.740 177.584 -0.094 0.000 1.119 88 A CA -0.884 51.122 52.037 -0.051 0.000 0.654 88 A CB 1.234 20.152 19.000 -0.137 0.000 1.291 88 A HN 0.323 nan 8.150 nan 0.000 0.439 89 P HA 0.282 nan 4.420 nan 0.000 0.226 89 P C -0.847 175.981 177.300 -0.786 0.000 1.783 89 P CA 0.164 62.465 63.100 -1.331 0.000 0.980 89 P CB -0.394 30.161 31.700 -1.909 0.000 1.967 90 L N 2.149 123.234 121.223 -0.231 0.000 2.261 90 L HA 0.312 4.652 4.340 0.000 0.000 0.289 90 L C 0.093 177.058 176.870 0.158 0.000 1.059 90 L CA 0.128 55.041 54.840 0.121 0.000 0.816 90 L CB 0.684 42.902 42.059 0.264 0.000 1.191 90 L HN -0.039 nan 8.230 nan 0.000 0.431 91 T N 6.402 121.037 114.554 0.135 0.000 2.870 91 T HA 0.308 4.658 4.350 0.000 0.000 0.300 91 T C 0.561 175.092 174.700 -0.282 0.000 0.989 91 T CA 0.034 62.144 62.100 0.015 0.000 1.139 91 T CB 0.000 68.859 68.868 -0.016 0.000 0.920 91 T HN 0.405 nan 8.240 nan 0.000 0.537 92 I N 4.514 124.735 120.570 -0.581 0.000 2.505 92 I HA 0.202 4.373 4.170 0.000 0.000 0.287 92 I C 1.116 176.957 176.117 -0.459 0.000 1.104 92 I CA -0.012 60.667 61.300 -1.036 0.000 1.387 92 I CB 0.112 37.598 38.000 -0.856 0.000 1.404 92 I HN 0.715 nan 8.210 nan 0.000 0.528 93 T N 2.833 117.222 114.554 -0.276 0.000 2.906 93 T HA 0.326 4.676 4.350 0.000 0.000 0.295 93 T C 0.468 175.179 174.700 0.017 0.000 1.075 93 T CA -0.897 61.159 62.100 -0.074 0.000 1.005 93 T CB 1.873 70.748 68.868 0.012 0.000 1.136 93 T HN 0.356 nan 8.240 nan 0.000 0.498 94 L N 2.650 123.887 121.223 0.023 0.000 1.989 94 L HA -0.033 4.307 4.340 0.000 0.000 0.211 94 L C 2.727 179.655 176.870 0.098 0.000 1.071 94 L CA 2.667 57.536 54.840 0.049 0.000 0.749 94 L CB -1.027 41.049 42.059 0.028 0.000 0.890 94 L HN 0.804 nan 8.230 nan 0.000 0.431 95 V N -2.390 117.602 119.914 0.130 0.000 2.469 95 V HA -0.243 3.877 4.120 0.000 0.000 0.251 95 V C 2.555 178.803 176.094 0.257 0.000 1.064 95 V CA 1.960 64.391 62.300 0.218 0.000 1.066 95 V CB -1.054 30.928 31.823 0.265 0.000 0.667 95 V HN 0.492 nan 8.190 nan 0.000 0.461 96 R N 0.302 120.926 120.500 0.206 0.000 2.075 96 R HA -0.014 4.326 4.340 0.000 0.000 0.226 96 R C 2.447 178.782 176.300 0.059 0.000 1.114 96 R CA 1.411 57.558 56.100 0.077 0.000 0.972 96 R CB -0.321 30.145 30.300 0.278 0.000 0.869 96 R HN 0.622 nan 8.270 nan 0.000 0.437 97 E N 1.103 121.430 120.200 0.211 0.000 2.333 97 E HA -0.180 4.170 4.350 0.000 0.000 0.198 97 E C 1.200 177.822 176.600 0.036 0.000 1.007 97 E CA 0.990 57.493 56.400 0.171 0.000 0.845 97 E CB 0.203 30.023 29.700 0.201 0.000 0.766 97 E HN 0.327 nan 8.360 nan 0.000 0.507 98 E N -0.763 119.456 120.200 0.032 0.000 2.274 98 E HA -0.116 4.234 4.350 0.000 0.000 0.194 98 E C 1.779 178.354 176.600 -0.041 0.000 0.996 98 E CA 1.169 57.580 56.400 0.018 0.000 0.840 98 E CB 0.459 30.200 29.700 0.067 0.000 0.772 98 E HN 0.342 nan 8.360 nan 0.000 0.491 99 V N -1.707 118.122 119.914 -0.141 0.000 3.572 99 V HA 0.273 4.393 4.120 0.000 0.000 0.260 99 V C 0.715 176.611 176.094 -0.330 0.000 1.324 99 V CA -0.309 61.837 62.300 -0.256 0.000 1.068 99 V CB -0.195 31.363 31.823 -0.442 0.000 0.837 99 V HN 0.109 nan 8.190 nan 0.000 0.450 100 I N -2.690 117.673 120.570 -0.345 0.000 3.174 100 I HA 0.741 4.911 4.170 0.000 0.000 0.313 100 I C -1.525 174.388 176.117 -0.341 0.000 1.155 100 I CA -0.829 60.238 61.300 -0.389 0.000 0.977 100 I CB 2.178 39.851 38.000 -0.545 0.000 1.248 100 I HN -0.196 nan 8.210 nan 0.000 0.453 101 D N 1.854 122.054 120.400 -0.333 0.000 2.163 101 D HA 0.555 5.195 4.640 0.000 0.000 0.248 101 D C -1.314 174.794 176.300 -0.320 0.000 1.035 101 D CA 0.266 54.136 54.000 -0.216 0.000 0.872 101 D CB 1.927 42.653 40.800 -0.125 0.000 1.183 101 D HN 0.282 nan 8.370 nan 0.000 0.445 102 F N 0.408 120.341 119.950 -0.030 0.000 2.532 102 F HA 0.245 4.772 4.527 0.000 0.000 0.321 102 F C 1.021 176.829 175.800 0.014 0.000 1.089 102 F CA -0.789 57.209 58.000 -0.004 0.000 0.926 102 F CB 1.572 40.567 39.000 -0.008 0.000 1.168 102 F HN 0.141 nan 8.300 nan 0.000 0.459 103 S N 2.214 118.077 115.700 0.273 0.000 2.634 103 S HA 0.422 4.892 4.470 0.000 0.000 0.261 103 S C -0.071 174.628 174.600 0.165 0.000 1.271 103 S CA -1.020 57.288 58.200 0.181 0.000 0.985 103 S CB 0.633 63.945 63.200 0.186 0.000 0.968 103 S HN 0.396 nan 8.310 nan 0.000 0.568 104 K N 1.923 122.390 120.400 0.111 0.000 2.380 104 K HA 0.242 4.562 4.320 0.000 0.000 0.267 104 K C -2.278 174.371 176.600 0.081 0.000 0.990 104 K CA -1.633 54.695 56.287 0.067 0.000 0.946 104 K CB -0.364 32.166 32.500 0.050 0.000 0.937 104 K HN 0.552 nan 8.250 nan 0.000 0.491 105 P HA -0.015 nan 4.420 nan 0.000 0.268 105 P C 0.053 177.369 177.300 0.027 0.000 1.205 105 P CA 0.108 63.165 63.100 -0.071 0.000 0.771 105 P CB 0.170 31.766 31.700 -0.173 0.000 0.858 106 F N 0.858 120.861 119.950 0.087 0.000 2.721 106 F HA 0.527 5.054 4.527 0.000 0.000 0.301 106 F C 0.486 176.361 175.800 0.124 0.000 1.096 106 F CA -0.515 57.558 58.000 0.123 0.000 1.308 106 F CB 0.232 39.344 39.000 0.187 0.000 1.086 106 F HN 0.123 nan 8.300 nan 0.000 0.587 107 M N 1.476 120.935 119.600 -0.236 0.000 2.365 107 M HA 0.432 4.912 4.480 0.000 0.000 0.288 107 M C -1.276 174.788 176.300 -0.393 0.000 1.152 107 M CA -0.598 54.584 55.300 -0.196 0.000 0.948 107 M CB 2.022 34.567 32.600 -0.091 0.000 1.729 107 M HN 0.105 nan 8.290 nan 0.000 0.487 108 S N 5.270 120.784 115.700 -0.310 0.000 2.617 108 S HA 0.923 5.393 4.470 0.000 0.000 0.283 108 S C -0.740 173.620 174.600 -0.401 0.000 1.189 108 S CA -0.692 57.306 58.200 -0.336 0.000 1.036 108 S CB 1.687 64.759 63.200 -0.213 0.000 1.014 108 S HN 0.840 nan 8.310 nan 0.000 0.522 109 L N -1.905 119.069 121.223 -0.414 0.000 2.838 109 L HA 0.996 5.336 4.340 0.000 0.000 0.266 109 L C -0.563 176.122 176.870 -0.308 0.000 1.040 109 L CA -0.534 54.084 54.840 -0.370 0.000 0.906 109 L CB 0.942 42.690 42.059 -0.518 0.000 1.501 109 L HN 1.056 nan 8.230 nan 0.000 0.407 110 G N 0.309 108.957 108.800 -0.253 0.000 2.718 110 G HA2 0.613 4.573 3.960 0.000 0.000 0.295 110 G HA3 0.613 4.573 3.960 0.000 0.000 0.295 110 G C -1.169 173.573 174.900 -0.264 0.000 1.421 110 G CA -0.804 44.135 45.100 -0.267 0.000 0.902 110 G HN 0.675 nan 8.290 nan 0.000 0.501 111 I N 1.654 121.999 120.570 -0.374 0.000 2.648 111 I HA 0.302 4.472 4.170 0.000 0.000 0.284 111 I C 0.956 176.935 176.117 -0.230 0.000 1.153 111 I CA 0.512 61.605 61.300 -0.345 0.000 1.426 111 I CB 1.065 38.715 38.000 -0.583 0.000 1.381 111 I HN 0.613 nan 8.210 nan 0.000 0.571 112 S N 6.176 121.793 115.700 -0.139 0.000 2.685 112 S HA 0.710 5.180 4.470 0.000 0.000 0.282 112 S C -0.781 173.787 174.600 -0.054 0.000 1.159 112 S CA -0.982 57.171 58.200 -0.078 0.000 0.833 112 S CB 1.705 64.879 63.200 -0.043 0.000 1.151 112 S HN 0.392 nan 8.310 nan 0.000 0.485 113 I N 1.485 122.039 120.570 -0.027 0.000 2.377 113 I HA 0.422 4.592 4.170 0.000 0.000 0.293 113 I C -0.333 175.791 176.117 0.012 0.000 0.987 113 I CA -0.515 60.771 61.300 -0.023 0.000 1.185 113 I CB 1.741 39.722 38.000 -0.032 0.000 1.341 113 I HN 0.647 nan 8.210 nan 0.000 0.455 114 M N 8.499 128.123 119.600 0.039 0.000 2.227 114 M HA 0.639 5.119 4.480 0.000 0.000 0.335 114 M C -1.189 175.160 176.300 0.083 0.000 1.053 114 M CA -0.504 54.850 55.300 0.091 0.000 0.973 114 M CB 1.350 34.056 32.600 0.177 0.000 1.623 114 M HN 0.620 nan 8.290 nan 0.000 0.434 115 I N 0.991 121.602 120.570 0.067 0.000 3.002 115 I HA 0.661 4.831 4.170 0.000 0.000 0.310 115 I C -1.086 175.072 176.117 0.067 0.000 1.087 115 I CA -1.224 60.111 61.300 0.058 0.000 1.017 115 I CB 1.819 39.837 38.000 0.031 0.000 1.226 115 I HN 0.583 nan 8.210 nan 0.000 0.443 116 K N 2.871 123.312 120.400 0.068 0.000 2.298 116 K HA 0.272 4.592 4.320 0.000 0.000 0.280 116 K C -0.497 176.129 176.600 0.044 0.000 1.032 116 K CA -0.074 56.249 56.287 0.061 0.000 0.958 116 K CB 0.732 33.271 32.500 0.065 0.000 0.978 116 K HN 0.564 nan 8.250 nan 0.000 0.472 117 K N 2.307 122.730 120.400 0.038 0.000 2.524 117 K HA 0.041 4.361 4.320 0.000 0.000 0.279 117 K C 0.766 177.382 176.600 0.026 0.000 0.993 117 K CA 1.335 57.640 56.287 0.029 0.000 1.030 117 K CB 0.118 32.634 32.500 0.026 0.000 0.891 117 K HN 0.924 nan 8.250 nan 0.000 0.488 118 G N 2.080 110.893 108.800 0.022 0.000 2.213 118 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 118 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 118 G C 0.203 175.114 174.900 0.018 0.000 0.991 118 G CA -0.002 45.109 45.100 0.018 0.000 0.629 118 G HN 0.584 nan 8.290 nan 0.000 0.517 119 T N 4.125 118.692 114.554 0.021 0.000 2.853 119 T HA 0.437 4.787 4.350 0.000 0.000 0.298 119 T C -1.496 173.209 174.700 0.009 0.000 0.978 119 T CA 0.309 62.420 62.100 0.018 0.000 1.152 119 T CB 1.552 70.433 68.868 0.023 0.000 0.914 119 T HN 0.250 nan 8.240 nan 0.000 0.539 120 P HA 0.279 nan 4.420 nan 0.000 0.226 120 P C -0.918 176.376 177.300 -0.010 0.000 1.783 120 P CA -0.053 63.046 63.100 -0.001 0.000 0.980 120 P CB -0.240 31.460 31.700 0.000 0.000 1.967 121 I N 1.352 121.915 120.570 -0.012 0.000 2.607 121 I HA 0.218 4.388 4.170 0.000 0.000 0.290 121 I C 0.795 176.900 176.117 -0.020 0.000 1.129 121 I CA -0.577 60.707 61.300 -0.027 0.000 1.042 121 I CB 2.509 40.483 38.000 -0.043 0.000 1.242 121 I HN 0.076 nan 8.210 nan 0.000 0.421 122 E N 2.719 122.907 120.200 -0.021 0.000 2.572 122 E HA 0.149 4.500 4.350 0.000 0.000 0.220 122 E C -0.034 176.560 176.600 -0.010 0.000 0.945 122 E CA 0.029 56.422 56.400 -0.011 0.000 1.070 122 E CB 1.180 30.877 29.700 -0.006 0.000 1.090 122 E HN 0.701 nan 8.360 nan 0.000 0.506 123 S N -1.325 114.364 115.700 -0.019 0.000 2.636 123 S HA 0.583 5.053 4.470 0.000 0.000 0.268 123 S C 0.630 175.222 174.600 -0.015 0.000 1.159 123 S CA -0.352 57.846 58.200 -0.003 0.000 0.815 123 S CB 1.082 64.288 63.200 0.010 0.000 1.130 123 S HN -0.036 nan 8.310 nan 0.000 0.471 124 A N 0.627 123.475 122.820 0.045 0.000 1.898 124 A HA -0.012 4.308 4.320 0.000 0.000 0.216 124 A C 1.949 179.550 177.584 0.028 0.000 1.181 124 A CA 1.897 53.979 52.037 0.075 0.000 0.620 124 A CB -1.264 17.936 19.000 0.334 0.000 0.819 124 A HN 0.968 nan 8.150 nan 0.000 0.442 125 E N -0.085 120.134 120.200 0.032 0.000 2.058 125 E HA -0.275 4.075 4.350 0.000 0.000 0.194 125 E C 1.347 177.930 176.600 -0.029 0.000 0.997 125 E CA 1.567 57.966 56.400 -0.001 0.000 0.801 125 E CB -0.163 29.531 29.700 -0.010 0.000 0.746 125 E HN 0.531 nan 8.360 nan 0.000 0.450 126 D N 0.468 120.844 120.400 -0.040 0.000 2.104 126 D HA -0.184 4.456 4.640 0.000 0.000 0.194 126 D C 2.119 178.363 176.300 -0.093 0.000 0.994 126 D CA 0.985 54.953 54.000 -0.054 0.000 0.830 126 D CB -0.328 40.442 40.800 -0.049 0.000 0.959 126 D HN 0.257 nan 8.370 nan 0.000 0.452 127 L N 0.866 121.985 121.223 -0.174 0.000 2.042 127 L HA -0.189 4.151 4.340 0.000 0.000 0.210 127 L C 2.515 179.248 176.870 -0.227 0.000 1.076 127 L CA 1.494 56.132 54.840 -0.336 0.000 0.749 127 L CB -0.557 41.041 42.059 -0.768 0.000 0.893 127 L HN 0.094 nan 8.230 nan 0.000 0.432 128 S N -0.641 114.982 115.700 -0.128 0.000 2.447 128 S HA -0.144 4.326 4.470 0.000 0.000 0.233 128 S C 1.623 176.229 174.600 0.009 0.000 1.006 128 S CA 0.692 58.900 58.200 0.013 0.000 0.957 128 S CB -0.223 63.016 63.200 0.064 0.000 0.773 128 S HN 0.401 nan 8.310 nan 0.000 0.507 129 K N 1.055 121.445 120.400 -0.018 0.000 2.446 129 K HA 0.187 4.507 4.320 0.000 0.000 0.203 129 K C 0.072 176.659 176.600 -0.021 0.000 1.027 129 K CA -0.110 56.169 56.287 -0.014 0.000 1.166 129 K CB 0.242 32.733 32.500 -0.015 0.000 0.869 129 K HN 0.693 nan 8.250 nan 0.000 0.504 130 Q N -1.774 118.007 119.800 -0.032 0.000 2.565 130 Q HA 0.285 4.625 4.340 0.000 0.000 0.294 130 Q C 0.204 176.165 176.000 -0.065 0.000 1.005 130 Q CA -0.899 54.882 55.803 -0.036 0.000 0.771 130 Q CB 1.138 29.858 28.738 -0.030 0.000 1.486 130 Q HN -0.025 nan 8.270 nan 0.000 0.422 131 T N -4.605 109.911 114.554 -0.064 0.000 3.041 131 T HA 0.179 4.529 4.350 0.000 0.000 0.276 131 T C 0.911 175.578 174.700 -0.055 0.000 0.948 131 T CA 0.329 62.367 62.100 -0.104 0.000 0.885 131 T CB 0.039 68.864 68.868 -0.071 0.000 1.175 131 T HN 0.648 nan 8.240 nan 0.000 0.529 132 E N 1.298 121.484 120.200 -0.023 0.000 2.077 132 E HA 0.001 4.351 4.350 0.000 0.000 0.193 132 E C 0.000 176.611 176.600 0.018 0.000 0.989 132 E CA 0.745 57.145 56.400 0.001 0.000 0.800 132 E CB -0.004 29.698 29.700 0.004 0.000 0.746 132 E HN 0.618 nan 8.360 nan 0.000 0.452 133 I N 1.439 122.023 120.570 0.022 0.000 2.321 133 I HA 0.247 4.418 4.170 0.000 0.000 0.291 133 I C 0.119 176.292 176.117 0.093 0.000 0.998 133 I CA -0.701 60.635 61.300 0.061 0.000 1.227 133 I CB 1.582 39.612 38.000 0.051 0.000 1.368 133 I HN 0.022 nan 8.210 nan 0.000 0.466 134 A N 6.861 129.756 122.820 0.125 0.000 2.304 134 A HA 0.737 5.057 4.320 0.000 0.000 0.271 134 A C -0.980 176.664 177.584 0.100 0.000 1.091 134 A CA -0.056 52.063 52.037 0.137 0.000 0.812 134 A CB 0.487 19.639 19.000 0.253 0.000 1.056 134 A HN 0.716 nan 8.150 nan 0.000 0.489 135 Y N -2.180 118.125 120.300 0.009 0.000 2.558 135 Y HA 0.724 5.275 4.550 0.000 0.000 0.333 135 Y C -0.047 175.782 175.900 -0.118 0.000 1.125 135 Y CA -0.502 57.425 58.100 -0.289 0.000 1.039 135 Y CB 0.676 39.010 38.460 -0.210 0.000 1.331 135 Y HN 1.119 nan 8.280 nan 0.000 0.456 136 G N 0.162 108.947 108.800 -0.024 0.000 2.782 136 G HA2 0.678 4.638 3.960 0.000 0.000 0.304 136 G HA3 0.678 4.638 3.960 0.000 0.000 0.304 136 G C -1.221 173.817 174.900 0.230 0.000 1.315 136 G CA -0.394 44.722 45.100 0.027 0.000 0.791 136 G HN 1.228 nan 8.290 nan 0.000 0.519 137 T N -2.696 112.095 114.554 0.394 0.000 2.716 137 T HA 0.674 5.024 4.350 0.000 0.000 0.286 137 T C -0.735 174.341 174.700 0.626 0.000 1.052 137 T CA -0.613 61.734 62.100 0.413 0.000 1.024 137 T CB 1.466 70.558 68.868 0.374 0.000 1.349 137 T HN 0.987 nan 8.240 nan 0.000 0.525 138 L N 1.082 122.578 121.223 0.455 0.000 2.436 138 L HA 0.549 4.889 4.340 0.000 0.000 0.265 138 L C -0.351 176.702 176.870 0.304 0.000 1.168 138 L CA 0.175 55.261 54.840 0.411 0.000 0.815 138 L CB 0.190 42.430 42.059 0.301 0.000 1.109 138 L HN 0.690 nan 8.230 nan 0.000 0.462 139 D N 1.025 121.570 120.400 0.242 0.000 2.294 139 D HA 0.339 4.979 4.640 0.000 0.000 0.250 139 D C 0.155 176.526 176.300 0.119 0.000 1.058 139 D CA 0.369 54.444 54.000 0.125 0.000 0.950 139 D CB 1.438 42.301 40.800 0.104 0.000 1.158 139 D HN 0.652 nan 8.370 nan 0.000 0.453 140 S N -0.466 115.274 115.700 0.067 0.000 3.641 140 S HA -0.089 4.381 4.470 0.000 0.000 0.346 140 S C 0.364 175.046 174.600 0.137 0.000 1.074 140 S CA 0.747 59.003 58.200 0.093 0.000 1.026 140 S CB -1.276 61.994 63.200 0.117 0.000 0.908 140 S HN 0.710 nan 8.310 nan 0.000 0.479 141 G N 0.417 109.274 108.800 0.094 0.000 3.015 141 G HA2 0.641 4.601 3.960 0.000 0.000 0.281 141 G HA3 0.641 4.601 3.960 0.000 0.000 0.281 141 G C 0.607 175.526 174.900 0.032 0.000 1.386 141 G CA 0.060 45.192 45.100 0.054 0.000 0.959 141 G HN 0.643 nan 8.290 nan 0.000 0.522 142 S N -1.305 114.388 115.700 -0.012 0.000 2.428 142 S HA -0.082 4.388 4.470 0.000 0.000 0.230 142 S C 1.989 176.593 174.600 0.008 0.000 1.014 142 S CA 1.970 60.168 58.200 -0.004 0.000 0.957 142 S CB -0.377 62.801 63.200 -0.037 0.000 0.784 142 S HN 0.443 nan 8.310 nan 0.000 0.499 143 T N 2.161 116.719 114.554 0.006 0.000 2.777 143 T HA -0.001 4.350 4.350 0.000 0.000 0.266 143 T C 1.737 176.596 174.700 0.265 0.000 1.040 143 T CA 1.490 63.636 62.100 0.077 0.000 1.141 143 T CB -0.252 68.651 68.868 0.059 0.000 0.868 143 T HN 0.528 nan 8.240 nan 0.000 0.444 144 K N 0.832 121.355 120.400 0.205 0.000 2.057 144 K HA -0.114 4.206 4.320 0.000 0.000 0.207 144 K C 2.286 178.893 176.600 0.011 0.000 1.049 144 K CA 1.116 57.529 56.287 0.210 0.000 0.931 144 K CB 0.054 32.609 32.500 0.093 0.000 0.714 144 K HN 0.197 nan 8.250 nan 0.000 0.440 145 E N 0.114 120.296 120.200 -0.030 0.000 2.110 145 E HA -0.209 4.141 4.350 0.000 0.000 0.193 145 E C 1.810 178.316 176.600 -0.157 0.000 0.988 145 E CA 0.955 57.280 56.400 -0.126 0.000 0.804 145 E CB -0.287 29.381 29.700 -0.052 0.000 0.745 145 E HN 0.351 nan 8.360 nan 0.000 0.458 146 F N 0.882 120.697 119.950 -0.225 0.000 2.095 146 F HA -0.244 4.283 4.527 0.000 0.000 0.298 146 F C 2.020 177.566 175.800 -0.424 0.000 1.104 146 F CA 1.457 59.250 58.000 -0.345 0.000 1.232 146 F CB -0.378 38.343 39.000 -0.466 0.000 0.987 146 F HN -0.118 nan 8.300 nan 0.000 0.475 147 F N 0.406 120.242 119.950 -0.191 0.000 2.259 147 F HA -0.013 4.514 4.527 0.000 0.000 0.298 147 F C 2.676 178.030 175.800 -0.744 0.000 1.088 147 F CA 1.503 59.346 58.000 -0.261 0.000 1.358 147 F CB -0.794 38.318 39.000 0.186 0.000 1.040 147 F HN -0.117 nan 8.300 nan 0.000 0.505 148 R N 0.341 120.216 120.500 -1.042 0.000 2.096 148 R HA -0.106 4.234 4.340 0.000 0.000 0.235 148 R C 1.783 177.647 176.300 -0.727 0.000 1.127 148 R CA 1.198 56.358 56.100 -1.566 0.000 0.968 148 R CB 0.067 29.711 30.300 -1.093 0.000 0.861 148 R HN 0.038 nan 8.270 nan 0.000 0.440 149 R N -0.095 120.112 120.500 -0.488 0.000 2.312 149 R HA 0.146 4.486 4.340 0.000 0.000 0.205 149 R C 0.630 176.756 176.300 -0.291 0.000 0.904 149 R CA 0.054 55.968 56.100 -0.310 0.000 1.052 149 R CB -0.048 30.109 30.300 -0.239 0.000 1.014 149 R HN 0.004 nan 8.270 nan 0.000 0.503 150 S N 1.360 116.821 115.700 -0.397 0.000 2.549 150 S HA 0.219 4.689 4.470 0.000 0.000 0.286 150 S C 1.110 175.637 174.600 -0.121 0.000 1.314 150 S CA 0.609 58.608 58.200 -0.335 0.000 1.062 150 S CB 0.811 63.743 63.200 -0.447 0.000 0.865 150 S HN 0.433 nan 8.310 nan 0.000 0.498 151 K N 4.300 124.648 120.400 -0.088 0.000 2.358 151 K HA 0.384 4.705 4.320 0.000 0.000 0.200 151 K C 0.479 177.061 176.600 -0.030 0.000 1.030 151 K CA 0.031 56.295 56.287 -0.037 0.000 1.097 151 K CB -0.343 nan 32.500 nan 0.000 0.862 151 K HN 0.807 nan 8.250 nan 0.000 0.534 152 I N 1.524 122.071 120.570 -0.038 0.000 2.533 152 I HA 0.137 4.307 4.170 0.000 0.000 0.284 152 I C 2.010 178.058 176.117 -0.115 0.000 1.109 152 I CA -0.298 60.938 61.300 -0.108 0.000 1.412 152 I CB 1.453 39.328 38.000 -0.207 0.000 1.396 152 I HN 0.350 nan 8.210 nan 0.000 0.543 153 A N 6.544 129.296 122.820 -0.112 0.000 1.894 153 A HA -0.202 4.118 4.320 0.000 0.000 0.220 153 A C 2.156 179.708 177.584 -0.053 0.000 1.237 153 A CA 2.400 54.398 52.037 -0.065 0.000 0.660 153 A CB -0.875 18.084 19.000 -0.068 0.000 0.835 153 A HN 0.628 nan 8.150 nan 0.000 0.461 154 V N -1.137 118.672 119.914 -0.174 0.000 2.343 154 V HA -0.225 3.895 4.120 0.000 0.000 0.247 154 V C 2.366 178.546 176.094 0.143 0.000 1.051 154 V CA 2.122 64.363 62.300 -0.098 0.000 1.036 154 V CB -1.027 30.655 31.823 -0.236 0.000 0.654 154 V HN 0.553 nan 8.190 nan 0.000 0.451 155 F N 0.348 120.417 119.950 0.199 0.000 2.259 155 F HA -0.072 4.455 4.527 0.000 0.000 0.298 155 F C 2.356 178.374 175.800 0.362 0.000 1.088 155 F CA 0.961 59.164 58.000 0.339 0.000 1.358 155 F CB -1.010 38.055 39.000 0.109 0.000 1.040 155 F HN 0.273 nan 8.300 nan 0.000 0.505 156 D N 0.844 121.459 120.400 0.359 0.000 2.117 156 D HA -0.201 4.440 4.640 0.000 0.000 0.198 156 D C 2.170 178.674 176.300 0.340 0.000 0.982 156 D CA 1.082 55.272 54.000 0.316 0.000 0.828 156 D CB 0.004 40.907 40.800 0.172 0.000 0.967 156 D HN 0.296 nan 8.370 nan 0.000 0.464 157 K N -0.221 120.341 120.400 0.270 0.000 2.057 157 K HA -0.101 4.219 4.320 0.000 0.000 0.206 157 K C 2.474 179.267 176.600 0.322 0.000 1.050 157 K CA 0.852 57.281 56.287 0.235 0.000 0.935 157 K CB -0.004 32.595 32.500 0.165 0.000 0.715 157 K HN 0.122 nan 8.250 nan 0.000 0.439 158 M N -0.363 119.494 119.600 0.427 0.000 2.117 158 M HA -0.191 4.290 4.480 0.000 0.000 0.262 158 M C 2.057 178.643 176.300 0.477 0.000 1.065 158 M CA 1.544 57.159 55.300 0.524 0.000 1.114 158 M CB -0.409 32.517 32.600 0.543 0.000 1.361 158 M HN 0.418 nan 8.290 nan 0.000 0.408 159 W N 1.057 122.545 121.300 0.313 0.000 2.381 159 W HA -0.180 4.480 4.660 0.000 0.000 0.301 159 W C 1.687 178.301 176.519 0.159 0.000 1.205 159 W CA 1.675 59.164 57.345 0.240 0.000 1.285 159 W CB -0.305 29.321 29.460 0.277 0.000 1.133 159 W HN 0.151 nan 8.180 nan 0.000 0.521 160 T N 0.554 115.164 114.554 0.092 0.000 2.699 160 T HA -0.331 4.019 4.350 0.000 0.000 0.268 160 T C 1.318 175.938 174.700 -0.132 0.000 1.036 160 T CA 2.162 64.219 62.100 -0.073 0.000 1.147 160 T CB -0.915 67.998 68.868 0.075 0.000 0.862 160 T HN 0.403 nan 8.240 nan 0.000 0.446 161 Y N 1.531 121.763 120.300 -0.113 0.000 2.133 161 Y HA -0.022 4.529 4.550 0.000 0.000 0.287 161 Y C 2.291 178.014 175.900 -0.295 0.000 1.134 161 Y CA 1.195 59.191 58.100 -0.173 0.000 1.133 161 Y CB -0.523 37.854 38.460 -0.138 0.000 0.987 161 Y HN 0.092 nan 8.280 nan 0.000 0.502 162 M N 0.992 120.142 119.600 -0.749 0.000 2.117 162 M HA -0.206 4.274 4.480 0.000 0.000 0.262 162 M C 2.340 178.242 176.300 -0.662 0.000 1.065 162 M CA 2.254 57.018 55.300 -0.893 0.000 1.114 162 M CB -0.513 31.847 32.600 -0.400 0.000 1.361 162 M HN 0.376 nan 8.290 nan 0.000 0.408 163 R N 0.392 120.447 120.500 -0.742 0.000 2.159 163 R HA -0.101 4.240 4.340 0.000 0.000 0.237 163 R C 1.406 177.496 176.300 -0.351 0.000 1.131 163 R CA 1.857 57.545 56.100 -0.687 0.000 0.982 163 R CB -0.633 28.946 30.300 -1.201 0.000 0.868 163 R HN 0.426 nan 8.270 nan 0.000 0.453 164 S N -0.887 114.585 115.700 -0.380 0.000 2.730 164 S HA 0.469 4.940 4.470 0.000 0.000 0.244 164 S C 0.414 174.847 174.600 -0.277 0.000 1.022 164 S CA -0.374 57.673 58.200 -0.253 0.000 1.014 164 S CB 0.833 63.918 63.200 -0.191 0.000 0.963 164 S HN 0.449 nan 8.310 nan 0.000 0.540 165 A N 1.928 124.478 122.820 -0.451 0.000 2.462 165 A HA 0.566 4.886 4.320 0.000 0.000 0.243 165 A C 0.179 177.611 177.584 -0.254 0.000 1.076 165 A CA 0.043 51.809 52.037 -0.451 0.000 0.773 165 A CB 0.243 18.737 19.000 -0.844 0.000 1.010 165 A HN 0.413 nan 8.150 nan 0.000 0.493 166 E N 2.242 122.349 120.200 -0.154 0.000 2.256 166 E HA 0.448 4.798 4.350 0.000 0.000 0.268 166 E C -2.296 174.265 176.600 -0.064 0.000 0.877 166 E CA -1.361 54.983 56.400 -0.095 0.000 0.757 166 E CB 1.338 30.999 29.700 -0.065 0.000 1.183 166 E HN 0.732 nan 8.360 nan 0.000 0.418 167 P HA 0.092 nan 4.420 nan 0.000 0.272 167 P C 0.096 177.340 177.300 -0.093 0.000 1.240 167 P CA -0.444 62.619 63.100 -0.062 0.000 0.791 167 P CB 0.665 32.334 31.700 -0.052 0.000 0.978 168 S N -0.259 115.400 115.700 -0.069 0.000 2.593 168 S HA -0.016 4.454 4.470 0.000 0.000 0.300 168 S C 1.188 175.696 174.600 -0.153 0.000 1.267 168 S CA -0.193 57.962 58.200 -0.076 0.000 1.065 168 S CB -0.252 62.982 63.200 0.057 0.000 0.807 168 S HN 0.352 nan 8.310 nan 0.000 0.499 169 V N 3.608 123.301 119.914 -0.368 0.000 3.649 169 V HA 0.411 4.531 4.120 0.000 0.000 0.275 169 V C 0.158 176.096 176.094 -0.261 0.000 1.281 169 V CA -0.124 61.999 62.300 -0.295 0.000 1.143 169 V CB -1.176 30.392 31.823 -0.424 0.000 0.892 169 V HN 0.610 nan 8.190 nan 0.000 0.441 170 F N 1.569 121.582 119.950 0.105 0.000 2.377 170 F HA 0.713 5.240 4.527 0.000 0.000 0.328 170 F C 0.321 176.192 175.800 0.118 0.000 1.094 170 F CA -0.832 57.261 58.000 0.155 0.000 1.093 170 F CB 1.525 40.599 39.000 0.123 0.000 1.214 170 F HN 0.031 nan 8.300 nan 0.000 0.518 171 V N 0.267 120.391 119.914 0.349 0.000 2.960 171 V HA 0.589 4.709 4.120 0.000 0.000 0.315 171 V C 0.517 176.727 176.094 0.193 0.000 1.087 171 V CA -1.132 61.279 62.300 0.185 0.000 0.982 171 V CB 2.063 33.928 31.823 0.070 0.000 1.039 171 V HN 0.769 nan 8.190 nan 0.000 0.437 172 R N 0.776 121.351 120.500 0.124 0.000 2.119 172 R HA 0.188 4.528 4.340 0.000 0.000 0.222 172 R C 0.684 177.069 176.300 0.142 0.000 1.088 172 R CA 1.390 57.562 56.100 0.121 0.000 0.984 172 R CB 0.003 30.350 30.300 0.079 0.000 0.884 172 R HN 0.995 nan 8.270 nan 0.000 0.447 173 T N -4.885 109.747 114.554 0.129 0.000 2.864 173 T HA 0.209 4.560 4.350 0.000 0.000 0.299 173 T C 0.767 175.559 174.700 0.155 0.000 1.166 173 T CA -0.861 61.331 62.100 0.154 0.000 1.007 173 T CB 1.984 70.916 68.868 0.106 0.000 1.219 173 T HN -0.181 nan 8.240 nan 0.000 0.506 174 T N 1.250 115.934 114.554 0.218 0.000 2.720 174 T HA -0.051 4.299 4.350 0.000 0.000 0.268 174 T C 2.396 177.158 174.700 0.104 0.000 1.037 174 T CA 1.710 63.959 62.100 0.248 0.000 1.144 174 T CB -0.833 68.217 68.868 0.304 0.000 0.864 174 T HN 0.867 nan 8.240 nan 0.000 0.444 175 A N 1.337 124.212 122.820 0.091 0.000 1.940 175 A HA -0.186 4.134 4.320 0.000 0.000 0.219 175 A C 2.225 179.800 177.584 -0.015 0.000 1.176 175 A CA 1.980 54.046 52.037 0.049 0.000 0.631 175 A CB -0.618 18.415 19.000 0.054 0.000 0.814 175 A HN 0.626 nan 8.150 nan 0.000 0.446 176 E N -0.667 119.513 120.200 -0.034 0.000 2.072 176 E HA -0.106 4.245 4.350 0.000 0.000 0.191 176 E C 2.087 178.569 176.600 -0.198 0.000 0.985 176 E CA 0.960 57.311 56.400 -0.083 0.000 0.801 176 E CB -0.393 29.278 29.700 -0.048 0.000 0.750 176 E HN 0.523 nan 8.360 nan 0.000 0.452 177 G N 0.472 109.055 108.800 -0.362 0.000 2.418 177 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 177 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 177 G C 1.642 176.270 174.900 -0.453 0.000 1.158 177 G CA 0.872 45.487 45.100 -0.807 0.000 0.771 177 G HN 0.217 nan 8.290 nan 0.000 0.545 178 V N 1.563 121.338 119.914 -0.231 0.000 2.295 178 V HA -0.122 3.998 4.120 0.000 0.000 0.246 178 V C 3.328 179.415 176.094 -0.011 0.000 1.049 178 V CA 2.010 64.298 62.300 -0.019 0.000 1.024 178 V CB -0.868 30.987 31.823 0.053 0.000 0.648 178 V HN 0.461 nan 8.190 nan 0.000 0.447 179 A N -0.095 122.700 122.820 -0.043 0.000 1.933 179 A HA -0.258 4.062 4.320 0.000 0.000 0.218 179 A C 2.396 179.949 177.584 -0.052 0.000 1.175 179 A CA 2.059 54.075 52.037 -0.034 0.000 0.628 179 A CB -0.566 18.411 19.000 -0.039 0.000 0.814 179 A HN 0.498 nan 8.150 nan 0.000 0.444 180 R N -0.489 119.944 120.500 -0.112 0.000 2.092 180 R HA -0.072 4.269 4.340 0.000 0.000 0.231 180 R C 1.880 178.170 176.300 -0.018 0.000 1.119 180 R CA 1.593 57.584 56.100 -0.180 0.000 0.970 180 R CB -0.337 29.678 30.300 -0.474 0.000 0.864 180 R HN 0.303 nan 8.270 nan 0.000 0.440 181 V N 0.913 120.909 119.914 0.136 0.000 2.295 181 V HA -0.219 3.901 4.120 0.000 0.000 0.246 181 V C 2.330 178.497 176.094 0.122 0.000 1.049 181 V CA 1.939 64.383 62.300 0.241 0.000 1.024 181 V CB -0.486 31.475 31.823 0.230 0.000 0.648 181 V HN 0.371 nan 8.190 nan 0.000 0.447 182 R N 0.432 120.975 120.500 0.072 0.000 2.152 182 R HA -0.107 4.233 4.340 0.000 0.000 0.232 182 R C 2.217 178.537 176.300 0.032 0.000 1.117 182 R CA 1.667 57.795 56.100 0.047 0.000 0.981 182 R CB -0.299 30.020 30.300 0.031 0.000 0.870 182 R HN 0.564 nan 8.270 nan 0.000 0.451 183 K N 0.008 120.419 120.400 0.019 0.000 2.358 183 K HA 0.163 4.483 4.320 0.000 0.000 0.197 183 K C 1.307 177.915 176.600 0.013 0.000 1.025 183 K CA 0.335 56.626 56.287 0.007 0.000 1.104 183 K CB 0.464 32.956 32.500 -0.014 0.000 0.855 183 K HN 0.008 nan 8.250 nan 0.000 0.531 184 S N 0.967 116.690 115.700 0.038 0.000 2.605 184 S HA 0.122 4.592 4.470 0.000 0.000 0.217 184 S C 0.049 174.685 174.600 0.061 0.000 0.958 184 S CA -0.083 58.151 58.200 0.056 0.000 0.919 184 S CB -0.154 63.114 63.200 0.113 0.000 0.780 184 S HN 0.628 nan 8.310 nan 0.000 0.507 185 K N 0.439 120.869 120.400 0.050 0.000 3.035 185 K HA -0.226 4.094 4.320 0.000 0.000 0.262 185 K C 0.814 177.445 176.600 0.051 0.000 1.024 185 K CA 0.297 56.610 56.287 0.043 0.000 0.748 185 K CB -2.142 30.377 32.500 0.032 0.000 1.247 185 K HN 0.586 nan 8.250 nan 0.000 0.482 186 G N -0.155 108.685 108.800 0.068 0.000 2.179 186 G HA2 -0.326 3.635 3.960 0.000 0.000 0.260 186 G HA3 -0.326 3.635 3.960 0.000 0.000 0.260 186 G C 0.603 175.551 174.900 0.080 0.000 0.977 186 G CA 0.542 45.683 45.100 0.068 0.000 0.641 186 G HN 0.228 nan 8.290 nan 0.000 0.533 187 K N -0.794 119.667 120.400 0.101 0.000 2.444 187 K HA 0.269 4.589 4.320 0.000 0.000 0.193 187 K C -0.032 176.684 176.600 0.194 0.000 1.024 187 K CA -0.023 56.332 56.287 0.114 0.000 1.077 187 K CB 0.247 32.802 32.500 0.091 0.000 0.833 187 K HN 0.601 nan 8.250 nan 0.000 0.517 188 Y N 0.046 120.384 120.300 0.063 0.000 2.433 188 Y HA 0.480 5.030 4.550 0.000 0.000 0.337 188 Y C -1.510 174.461 175.900 0.118 0.000 1.026 188 Y CA -1.298 56.856 58.100 0.089 0.000 1.037 188 Y CB 1.600 40.096 38.460 0.061 0.000 1.245 188 Y HN -0.039 nan 8.280 nan 0.000 0.443 189 A N 5.023 127.606 122.820 -0.394 0.000 2.350 189 A HA 0.638 4.958 4.320 0.000 0.000 0.324 189 A C -2.423 174.916 177.584 -0.409 0.000 1.118 189 A CA -0.570 51.331 52.037 -0.227 0.000 0.783 189 A CB 0.845 19.778 19.000 -0.111 0.000 1.236 189 A HN 0.690 nan 8.150 nan 0.000 0.457 190 Y N 1.946 122.109 120.300 -0.228 0.000 2.352 190 Y HA 0.609 5.159 4.550 0.000 0.000 0.339 190 Y C -0.952 174.950 175.900 0.003 0.000 0.992 190 Y CA -1.227 56.820 58.100 -0.088 0.000 1.100 190 Y CB 1.362 39.906 38.460 0.140 0.000 1.192 190 Y HN 0.556 nan 8.280 nan 0.000 0.458 191 L N 8.195 129.197 121.223 -0.370 0.000 2.257 191 L HA 0.549 4.890 4.340 0.000 0.000 0.290 191 L C -0.614 175.924 176.870 -0.554 0.000 1.044 191 L CA -0.395 54.268 54.840 -0.295 0.000 0.810 191 L CB 0.472 42.488 42.059 -0.071 0.000 1.193 191 L HN 0.663 nan 8.230 nan 0.000 0.425 192 L N -0.082 120.918 121.223 -0.372 0.000 2.491 192 L HA 0.625 4.965 4.340 0.000 0.000 0.254 192 L C -0.849 175.954 176.870 -0.112 0.000 1.048 192 L CA -1.106 53.562 54.840 -0.286 0.000 0.855 192 L CB 1.863 43.770 42.059 -0.254 0.000 1.466 192 L HN 0.339 nan 8.230 nan 0.000 0.409 193 E N 0.699 120.870 120.200 -0.048 0.000 2.392 193 E HA 0.057 4.408 4.350 0.000 0.000 0.264 193 E C 0.928 177.553 176.600 0.043 0.000 1.024 193 E CA 0.476 56.860 56.400 -0.026 0.000 0.903 193 E CB 1.237 30.953 29.700 0.027 0.000 0.963 193 E HN 0.758 nan 8.360 nan 0.000 0.432 194 S N 1.836 117.531 115.700 -0.008 0.000 2.402 194 S HA -0.273 4.197 4.470 0.000 0.000 0.233 194 S C 1.930 176.615 174.600 0.141 0.000 1.030 194 S CA 1.885 60.107 58.200 0.036 0.000 1.003 194 S CB -0.854 62.329 63.200 -0.028 0.000 0.813 194 S HN 0.727 nan 8.310 nan 0.000 0.477 195 T N 0.661 115.318 114.554 0.172 0.000 2.652 195 T HA -0.079 4.271 4.350 0.000 0.000 0.267 195 T C 1.763 176.826 174.700 0.604 0.000 1.039 195 T CA 1.643 63.962 62.100 0.365 0.000 1.153 195 T CB -0.625 68.506 68.868 0.438 0.000 0.863 195 T HN 0.303 nan 8.240 nan 0.000 0.428 196 M N 1.950 121.834 119.600 0.473 0.000 2.132 196 M HA 0.073 4.553 4.480 0.000 0.000 0.263 196 M C 2.341 178.849 176.300 0.347 0.000 1.065 196 M CA 1.085 56.632 55.300 0.411 0.000 1.122 196 M CB -0.997 31.817 32.600 0.355 0.000 1.365 196 M HN 0.208 nan 8.290 nan 0.000 0.411 197 N N 0.575 119.438 118.700 0.271 0.000 2.043 197 N HA -0.186 4.554 4.740 0.000 0.000 0.193 197 N C 1.538 177.177 175.510 0.215 0.000 1.037 197 N CA 1.694 54.869 53.050 0.208 0.000 0.851 197 N CB -0.111 38.460 38.487 0.140 0.000 1.027 197 N HN 0.475 nan 8.380 nan 0.000 0.422 198 E N -1.386 118.977 120.200 0.271 0.000 2.204 198 E HA -0.202 4.148 4.350 0.000 0.000 0.195 198 E C 1.605 178.401 176.600 0.326 0.000 0.990 198 E CA 0.729 57.307 56.400 0.296 0.000 0.821 198 E CB -0.184 29.712 29.700 0.328 0.000 0.750 198 E HN 0.482 nan 8.360 nan 0.000 0.477 199 Y N 1.269 121.698 120.300 0.214 0.000 2.133 199 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 199 Y C 1.959 177.816 175.900 -0.072 0.000 1.134 199 Y CA 1.216 59.228 58.100 -0.147 0.000 1.133 199 Y CB -0.088 38.059 38.460 -0.521 0.000 0.987 199 Y HN -0.058 nan 8.280 nan 0.000 0.502 200 I N 1.001 121.521 120.570 -0.085 0.000 2.361 200 I HA -0.279 3.892 4.170 0.000 0.000 0.251 200 I C 2.362 178.411 176.117 -0.113 0.000 1.133 200 I CA 1.738 62.959 61.300 -0.131 0.000 1.413 200 I CB -1.372 36.672 38.000 0.073 0.000 1.073 200 I HN 0.442 nan 8.210 nan 0.000 0.424 201 E N 0.593 120.778 120.200 -0.025 0.000 2.267 201 E HA -0.222 4.129 4.350 0.000 0.000 0.197 201 E C 1.189 177.768 176.600 -0.036 0.000 0.998 201 E CA 0.890 57.292 56.400 0.003 0.000 0.830 201 E CB 0.261 29.997 29.700 0.060 0.000 0.751 201 E HN 0.420 nan 8.360 nan 0.000 0.491 202 Q N 0.363 120.096 119.800 -0.110 0.000 2.204 202 Q HA 0.143 4.483 4.340 0.000 0.000 0.209 202 Q C -0.480 175.401 176.000 -0.198 0.000 0.861 202 Q CA 0.104 55.839 55.803 -0.114 0.000 0.971 202 Q CB 0.748 29.441 28.738 -0.075 0.000 1.095 202 Q HN 0.026 nan 8.270 nan 0.000 0.486 203 R N 0.596 120.961 120.500 -0.226 0.000 2.637 203 R HA 0.423 4.763 4.340 0.000 0.000 0.291 203 R C 0.117 176.357 176.300 -0.100 0.000 0.963 203 R CA -0.643 55.331 56.100 -0.210 0.000 0.901 203 R CB 1.446 31.566 30.300 -0.299 0.000 1.160 203 R HN -0.031 nan 8.270 nan 0.000 0.457 204 K N 2.705 123.066 120.400 -0.066 0.000 2.380 204 K HA 0.067 4.387 4.320 0.000 0.000 0.267 204 K C -1.352 175.234 176.600 -0.024 0.000 0.990 204 K CA -0.984 55.283 56.287 -0.032 0.000 0.946 204 K CB 0.444 32.932 32.500 -0.019 0.000 0.937 204 K HN 0.332 nan 8.250 nan 0.000 0.491 205 P HA 0.063 nan 4.420 nan 0.000 0.258 205 P C -0.716 176.582 177.300 -0.004 0.000 1.403 205 P CA 0.008 63.105 63.100 -0.004 0.000 0.826 205 P CB -0.492 31.210 31.700 0.003 0.000 1.414 206 c N 1.188 119.781 118.600 -0.011 0.000 4.167 206 c HA -0.119 4.452 4.570 0.000 0.000 0.302 206 c C 1.064 175.158 174.090 0.007 0.000 1.384 206 c CA 0.982 57.307 56.329 -0.006 0.000 2.041 206 c CB -3.094 39.413 42.510 -0.005 0.000 1.303 206 c HN 0.528 nan 8.230 nan 0.000 0.718 207 D N -0.672 119.736 120.400 0.013 0.000 2.431 207 D HA 0.184 4.825 4.640 0.000 0.000 0.213 207 D C 0.537 176.856 176.300 0.032 0.000 1.130 207 D CA 0.732 54.745 54.000 0.022 0.000 0.834 207 D CB 0.068 40.881 40.800 0.022 0.000 0.985 207 D HN 0.698 nan 8.370 nan 0.000 0.504 208 T N -1.785 112.789 114.554 0.035 0.000 2.926 208 T HA 0.762 5.112 4.350 0.000 0.000 0.289 208 T C -0.015 174.713 174.700 0.048 0.000 1.054 208 T CA -0.944 61.187 62.100 0.050 0.000 1.015 208 T CB 2.318 71.227 68.868 0.068 0.000 1.167 208 T HN 0.241 nan 8.240 nan 0.000 0.526 209 M N -0.518 119.115 119.600 0.056 0.000 2.562 209 M HA 0.572 5.052 4.480 0.000 0.000 0.281 209 M C -1.507 174.826 176.300 0.056 0.000 1.195 209 M CA -1.107 54.225 55.300 0.053 0.000 0.888 209 M CB 2.242 34.866 32.600 0.041 0.000 1.731 209 M HN 0.703 nan 8.290 nan 0.000 0.493 210 K N 2.162 122.597 120.400 0.057 0.000 2.205 210 K HA 0.688 5.008 4.320 0.000 0.000 0.279 210 K C -1.118 175.502 176.600 0.033 0.000 1.027 210 K CA -0.615 55.702 56.287 0.050 0.000 0.932 210 K CB 1.277 33.813 32.500 0.059 0.000 1.032 210 K HN 0.706 nan 8.250 nan 0.000 0.466 211 V N 0.333 120.260 119.914 0.021 0.000 2.876 211 V HA 0.868 4.988 4.120 0.000 0.000 0.312 211 V C 0.062 176.160 176.094 0.007 0.000 1.085 211 V CA 0.002 62.309 62.300 0.013 0.000 0.945 211 V CB 0.755 32.582 31.823 0.007 0.000 1.017 211 V HN 1.101 nan 8.190 nan 0.000 0.428 212 G N 1.942 110.747 108.800 0.007 0.000 2.860 212 G HA2 0.343 4.304 3.960 0.000 0.000 0.553 212 G HA3 0.343 4.304 3.960 0.000 0.000 0.553 212 G C 0.214 175.117 174.900 0.006 0.000 1.439 212 G CA -0.033 45.072 45.100 0.008 0.000 0.879 212 G HN 2.138 nan 8.290 nan 0.000 0.545 213 G N -0.402 108.403 108.800 0.008 0.000 2.547 213 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 213 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 213 G C 0.148 175.040 174.900 -0.013 0.000 1.211 213 G CA -0.187 44.912 45.100 -0.002 0.000 0.950 213 G HN 0.842 nan 8.290 nan 0.000 0.504 214 N N -0.475 118.202 118.700 -0.039 0.000 2.508 214 N HA 0.101 4.841 4.740 0.000 0.000 0.264 214 N C 1.477 176.937 175.510 -0.083 0.000 1.216 214 N CA -0.381 52.618 53.050 -0.084 0.000 0.943 214 N CB 1.501 39.919 38.487 -0.115 0.000 1.113 214 N HN 0.309 nan 8.380 nan 0.000 0.447 215 L N -0.239 120.881 121.223 -0.172 0.000 2.341 215 L HA 0.032 4.372 4.340 0.000 0.000 0.214 215 L C 0.245 176.985 176.870 -0.216 0.000 1.115 215 L CA 0.672 55.405 54.840 -0.179 0.000 0.820 215 L CB -0.383 41.368 42.059 -0.512 0.000 0.944 215 L HN 0.614 nan 8.230 nan 0.000 0.452 216 D N -2.371 117.841 120.400 -0.313 0.000 2.759 216 D HA 0.262 4.902 4.640 0.000 0.000 0.321 216 D C -0.919 175.253 176.300 -0.213 0.000 1.267 216 D CA -0.573 53.279 54.000 -0.247 0.000 0.933 216 D CB 1.718 42.284 40.800 -0.391 0.000 1.431 216 D HN -0.242 nan 8.370 nan 0.000 0.504 217 S N -0.984 114.612 115.700 -0.174 0.000 2.733 217 S HA 0.637 5.107 4.470 0.000 0.000 0.294 217 S C -1.003 173.486 174.600 -0.185 0.000 1.149 217 S CA -0.684 57.413 58.200 -0.171 0.000 1.034 217 S CB 0.181 63.307 63.200 -0.122 0.000 1.015 217 S HN 0.677 nan 8.310 nan 0.000 0.486 218 K N 2.486 122.743 120.400 -0.238 0.000 2.308 218 K HA 0.849 5.169 4.320 0.000 0.000 0.268 218 K C -0.291 176.110 176.600 -0.331 0.000 0.992 218 K CA -1.211 54.923 56.287 -0.255 0.000 0.836 218 K CB 0.742 33.089 32.500 -0.255 0.000 1.507 218 K HN 0.637 nan 8.250 nan 0.000 0.394 219 G N -0.345 108.237 108.800 -0.364 0.000 2.695 219 G HA2 0.556 4.516 3.960 0.000 0.000 0.290 219 G HA3 0.556 4.516 3.960 0.000 0.000 0.290 219 G C -1.995 172.629 174.900 -0.460 0.000 1.410 219 G CA -0.618 44.206 45.100 -0.460 0.000 0.844 219 G HN 0.288 nan 8.290 nan 0.000 0.478 220 Y N -0.320 119.659 120.300 -0.536 0.000 2.334 220 Y HA 0.693 5.243 4.550 0.000 0.000 0.328 220 Y C 0.911 176.395 175.900 -0.693 0.000 1.130 220 Y CA -0.807 56.907 58.100 -0.642 0.000 1.163 220 Y CB 2.034 39.953 38.460 -0.902 0.000 1.207 220 Y HN 0.719 nan 8.280 nan 0.000 0.471 221 G N 2.083 110.847 108.800 -0.060 0.000 2.574 221 G HA2 0.632 4.592 3.960 0.000 0.000 0.299 221 G HA3 0.632 4.592 3.960 0.000 0.000 0.299 221 G C -1.387 173.872 174.900 0.599 0.000 1.298 221 G CA -0.942 44.316 45.100 0.264 0.000 0.952 221 G HN 0.552 nan 8.290 nan 0.000 0.477 222 I N 1.348 122.242 120.570 0.540 0.000 2.371 222 I HA 0.435 4.605 4.170 0.000 0.000 0.290 222 I C 0.728 176.957 176.117 0.187 0.000 1.028 222 I CA -0.298 61.203 61.300 0.334 0.000 1.345 222 I CB 1.485 39.606 38.000 0.202 0.000 1.407 222 I HN 0.512 nan 8.210 nan 0.000 0.501 223 A N 5.052 127.880 122.820 0.012 0.000 2.325 223 A HA 0.852 5.173 4.320 0.000 0.000 0.333 223 A C -0.140 177.308 177.584 -0.228 0.000 1.155 223 A CA -0.395 51.469 52.037 -0.288 0.000 0.814 223 A CB 1.202 19.837 19.000 -0.607 0.000 1.206 223 A HN 0.720 nan 8.150 nan 0.000 0.482 224 T N -0.376 114.020 114.554 -0.264 0.000 2.896 224 T HA 0.746 5.096 4.350 0.000 0.000 0.297 224 T C -3.205 171.354 174.700 -0.234 0.000 1.108 224 T CA -2.034 59.943 62.100 -0.204 0.000 1.004 224 T CB 1.517 70.298 68.868 -0.145 0.000 1.159 224 T HN 0.305 nan 8.240 nan 0.000 0.499 225 P HA 0.236 nan 4.420 nan 0.000 0.269 225 P C -0.300 176.898 177.300 -0.170 0.000 1.215 225 P CA -0.518 62.462 63.100 -0.201 0.000 0.780 225 P CB 0.389 31.991 31.700 -0.163 0.000 0.898 226 K N 1.350 121.649 120.400 -0.168 0.000 2.485 226 K HA 0.199 4.519 4.320 0.000 0.000 0.277 226 K C 1.262 177.805 176.600 -0.095 0.000 0.990 226 K CA 1.191 57.402 56.287 -0.126 0.000 0.994 226 K CB -0.446 31.985 32.500 -0.115 0.000 0.906 226 K HN 0.847 nan 8.250 nan 0.000 0.488 227 G N 1.485 110.240 108.800 -0.074 0.000 2.162 227 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 227 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 227 G C 0.180 175.044 174.900 -0.060 0.000 0.976 227 G CA 0.538 45.604 45.100 -0.057 0.000 0.655 227 G HN 0.596 nan 8.290 nan 0.000 0.533 228 S N 0.176 115.831 115.700 -0.074 0.000 2.562 228 S HA 0.480 4.950 4.470 0.000 0.000 0.281 228 S C 1.861 176.426 174.600 -0.059 0.000 1.333 228 S CA 0.847 59.001 58.200 -0.077 0.000 1.052 228 S CB 0.870 64.010 63.200 -0.100 0.000 0.884 228 S HN 1.451 nan 8.310 nan 0.000 0.506 229 S N 4.664 120.331 115.700 -0.054 0.000 2.561 229 S HA 0.076 4.546 4.470 0.000 0.000 0.225 229 S C 1.412 175.993 174.600 -0.032 0.000 0.977 229 S CA 0.215 58.394 58.200 -0.036 0.000 0.926 229 S CB -0.395 62.787 63.200 -0.030 0.000 0.769 229 S HN 0.732 nan 8.310 nan 0.000 0.533 230 L N 0.767 121.956 121.223 -0.056 0.000 2.416 230 L HA 0.248 4.589 4.340 0.000 0.000 0.216 230 L C 2.808 179.668 176.870 -0.016 0.000 1.098 230 L CA 0.520 55.331 54.840 -0.048 0.000 0.840 230 L CB -0.985 40.993 42.059 -0.135 0.000 0.981 230 L HN 0.481 nan 8.230 nan 0.000 0.462 231 G N 0.983 109.765 108.800 -0.030 0.000 2.529 231 G HA2 -0.418 3.542 3.960 0.000 0.000 0.219 231 G HA3 -0.418 3.542 3.960 0.000 0.000 0.219 231 G C 1.304 176.211 174.900 0.012 0.000 1.177 231 G CA 1.524 46.614 45.100 -0.015 0.000 0.773 231 G HN 0.388 nan 8.290 nan 0.000 0.573 232 N N 1.138 119.845 118.700 0.012 0.000 2.043 232 N HA -0.025 4.715 4.740 0.000 0.000 0.193 232 N C 2.423 177.954 175.510 0.035 0.000 1.037 232 N CA 2.168 55.231 53.050 0.021 0.000 0.851 232 N CB -0.544 37.953 38.487 0.017 0.000 1.027 232 N HN 0.279 nan 8.380 nan 0.000 0.422 233 A N -0.091 122.757 122.820 0.046 0.000 1.933 233 A HA -0.070 4.250 4.320 0.000 0.000 0.218 233 A C 2.458 180.087 177.584 0.075 0.000 1.175 233 A CA 1.631 53.708 52.037 0.066 0.000 0.628 233 A CB -0.913 18.143 19.000 0.093 0.000 0.814 233 A HN 0.216 nan 8.150 nan 0.000 0.444 234 V N 0.709 120.672 119.914 0.083 0.000 2.358 234 V HA -0.251 3.869 4.120 0.000 0.000 0.246 234 V C 2.433 178.566 176.094 0.065 0.000 1.047 234 V CA 2.311 64.663 62.300 0.087 0.000 1.035 234 V CB -1.039 30.834 31.823 0.085 0.000 0.658 234 V HN 0.776 nan 8.190 nan 0.000 0.452 235 N N 0.374 119.109 118.700 0.058 0.000 2.084 235 N HA -0.139 4.601 4.740 0.000 0.000 0.190 235 N C 1.692 177.226 175.510 0.039 0.000 1.030 235 N CA 1.668 54.753 53.050 0.058 0.000 0.849 235 N CB -0.299 38.218 38.487 0.050 0.000 1.012 235 N HN 0.424 nan 8.380 nan 0.000 0.423 236 L N -0.276 120.963 121.223 0.028 0.000 2.131 236 L HA -0.088 4.252 4.340 0.000 0.000 0.210 236 L C 2.426 179.286 176.870 -0.017 0.000 1.092 236 L CA 1.134 55.980 54.840 0.010 0.000 0.759 236 L CB -0.671 41.397 42.059 0.015 0.000 0.903 236 L HN 0.262 nan 8.230 nan 0.000 0.435 237 A N -0.185 122.626 122.820 -0.016 0.000 1.902 237 A HA -0.135 4.185 4.320 0.000 0.000 0.217 237 A C 2.349 179.877 177.584 -0.094 0.000 1.181 237 A CA 1.622 53.610 52.037 -0.083 0.000 0.623 237 A CB -0.763 18.222 19.000 -0.026 0.000 0.818 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.281 120.188 119.914 -0.012 0.000 2.332 238 V HA -0.271 3.849 4.120 0.000 0.000 0.248 238 V C 2.571 178.674 176.094 0.016 0.000 1.055 238 V CA 1.982 64.299 62.300 0.029 0.000 1.038 238 V CB -0.767 31.123 31.823 0.113 0.000 0.651 238 V HN 0.572 nan 8.190 nan 0.000 0.450 239 L N -0.204 121.023 121.223 0.007 0.000 2.046 239 L HA -0.225 4.115 4.340 0.000 0.000 0.208 239 L C 2.582 179.435 176.870 -0.029 0.000 1.077 239 L CA 2.068 56.909 54.840 0.001 0.000 0.747 239 L CB -0.645 41.415 42.059 0.002 0.000 0.896 239 L HN 0.336 nan 8.230 nan 0.000 0.432 240 K N 0.755 121.110 120.400 -0.075 0.000 2.057 240 K HA -0.163 4.158 4.320 0.000 0.000 0.207 240 K C 2.159 178.686 176.600 -0.123 0.000 1.049 240 K CA 1.186 57.404 56.287 -0.116 0.000 0.931 240 K CB -0.060 32.314 32.500 -0.209 0.000 0.714 240 K HN 0.213 nan 8.250 nan 0.000 0.440 241 L N 0.918 122.053 121.223 -0.147 0.000 2.083 241 L HA -0.205 4.135 4.340 0.000 0.000 0.209 241 L C 2.494 179.356 176.870 -0.014 0.000 1.083 241 L CA 1.595 56.380 54.840 -0.091 0.000 0.752 241 L CB -0.699 41.312 42.059 -0.080 0.000 0.899 241 L HN 0.455 nan 8.230 nan 0.000 0.433 242 N N 0.114 118.820 118.700 0.010 0.000 2.106 242 N HA -0.211 4.529 4.740 0.000 0.000 0.188 242 N C 1.707 177.229 175.510 0.021 0.000 1.029 242 N CA 1.160 54.233 53.050 0.037 0.000 0.848 242 N CB 0.114 38.629 38.487 0.047 0.000 1.007 242 N HN 0.363 nan 8.380 nan 0.000 0.423 243 E N 0.129 120.332 120.200 0.004 0.000 2.265 243 E HA -0.162 4.188 4.350 0.000 0.000 0.196 243 E C 1.475 178.077 176.600 0.005 0.000 0.996 243 E CA 0.733 57.134 56.400 0.003 0.000 0.832 243 E CB 0.095 29.793 29.700 -0.004 0.000 0.756 243 E HN 0.505 nan 8.360 nan 0.000 0.491 244 Q N -0.834 118.966 119.800 0.001 0.000 2.403 244 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 244 Q C 1.042 177.054 176.000 0.021 0.000 0.932 244 Q CA 0.407 56.216 55.803 0.011 0.000 0.945 244 Q CB 0.777 29.520 28.738 0.010 0.000 1.045 244 Q HN 0.391 nan 8.270 nan 0.000 0.511 245 G N 0.941 109.756 108.800 0.026 0.000 2.162 245 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 245 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 245 G C 0.607 175.537 174.900 0.050 0.000 0.976 245 G CA 0.348 45.471 45.100 0.038 0.000 0.655 245 G HN 0.391 nan 8.290 nan 0.000 0.533 246 L N 0.369 121.617 121.223 0.043 0.000 2.017 246 L HA 0.074 4.414 4.340 0.000 0.000 0.208 246 L C 2.818 179.727 176.870 0.065 0.000 1.073 246 L CA 2.597 57.463 54.840 0.044 0.000 0.745 246 L CB -0.883 41.191 42.059 0.024 0.000 0.894 246 L HN 0.480 nan 8.230 nan 0.000 0.432 247 L N -0.261 121.013 121.223 0.086 0.000 2.042 247 L HA -0.253 4.087 4.340 0.000 0.000 0.210 247 L C 2.358 179.360 176.870 0.219 0.000 1.076 247 L CA 1.468 56.410 54.840 0.170 0.000 0.749 247 L CB -0.790 41.397 42.059 0.215 0.000 0.893 247 L HN 0.291 nan 8.230 nan 0.000 0.432 248 D N 0.096 120.586 120.400 0.151 0.000 2.144 248 D HA -0.188 4.452 4.640 0.000 0.000 0.200 248 D C 2.103 178.505 176.300 0.169 0.000 0.978 248 D CA 1.092 55.179 54.000 0.145 0.000 0.833 248 D CB 0.001 40.855 40.800 0.090 0.000 0.961 248 D HN 0.292 nan 8.370 nan 0.000 0.470 249 K N 0.823 121.305 120.400 0.136 0.000 2.057 249 K HA -0.082 4.238 4.320 0.000 0.000 0.207 249 K C 2.301 179.007 176.600 0.177 0.000 1.049 249 K CA 0.649 57.012 56.287 0.126 0.000 0.931 249 K CB -0.083 32.465 32.500 0.081 0.000 0.714 249 K HN 0.080 nan 8.250 nan 0.000 0.440 250 L N 0.751 122.098 121.223 0.206 0.000 2.093 250 L HA -0.169 4.171 4.340 0.000 0.000 0.208 250 L C 2.557 179.798 176.870 0.618 0.000 1.085 250 L CA 1.079 56.108 54.840 0.315 0.000 0.755 250 L CB -0.409 41.663 42.059 0.022 0.000 0.904 250 L HN 0.182 nan 8.230 nan 0.000 0.435 251 K N 1.055 121.789 120.400 0.557 0.000 2.002 251 K HA -0.227 4.093 4.320 0.000 0.000 0.209 251 K C 1.826 178.678 176.600 0.421 0.000 1.048 251 K CA 1.913 58.445 56.287 0.409 0.000 0.930 251 K CB -0.327 32.263 32.500 0.151 0.000 0.714 251 K HN 0.104 nan 8.250 nan 0.000 0.438 252 N N 0.543 119.499 118.700 0.427 0.000 2.120 252 N HA -0.183 4.557 4.740 0.000 0.000 0.188 252 N C 1.593 177.292 175.510 0.314 0.000 1.024 252 N CA 1.658 55.026 53.050 0.530 0.000 0.852 252 N CB -0.116 38.584 38.487 0.356 0.000 1.003 252 N HN 0.323 nan 8.380 nan 0.000 0.424 253 K N -0.885 119.624 120.400 0.182 0.000 2.032 253 K HA -0.152 4.168 4.320 0.000 0.000 0.209 253 K C 1.297 177.773 176.600 -0.207 0.000 1.048 253 K CA 1.610 57.844 56.287 -0.089 0.000 0.927 253 K CB -0.298 32.047 32.500 -0.257 0.000 0.712 253 K HN 0.327 nan 8.250 nan 0.000 0.441 254 W N -1.125 120.336 121.300 0.268 0.000 3.077 254 W HA 0.092 4.753 4.660 0.001 0.000 0.266 254 W C 1.790 178.348 176.519 0.064 0.000 1.300 254 W CA -0.692 56.746 57.345 0.157 0.000 1.586 254 W CB 0.163 29.704 29.460 0.135 0.000 1.103 254 W HN 0.199 nan 8.180 nan 0.000 0.652 255 W N -1.957 119.331 121.300 -0.020 0.000 3.008 255 W HA -0.028 4.632 4.660 -0.000 0.000 0.259 255 W C 1.654 177.965 176.519 -0.347 0.000 1.045 255 W CA 0.629 57.812 57.345 -0.271 0.000 1.814 255 W CB -0.855 28.097 29.460 -0.847 0.000 1.089 255 W HN -0.141 nan 8.180 nan 0.000 0.606 256 Y N 0.749 121.266 120.300 0.362 0.000 2.301 256 Y HA -0.046 4.504 4.550 0.000 0.000 0.295 256 Y C 2.094 178.059 175.900 0.108 0.000 1.119 256 Y CA 0.652 58.867 58.100 0.191 0.000 1.162 256 Y CB -1.232 37.321 38.460 0.155 0.000 1.046 256 Y HN -0.176 nan 8.280 nan 0.000 0.538 257 D N 0.609 121.132 120.400 0.205 0.000 2.264 257 D HA -0.091 4.549 4.640 0.000 0.000 0.208 257 D C 2.088 178.407 176.300 0.031 0.000 0.966 257 D CA 1.636 55.689 54.000 0.087 0.000 0.864 257 D CB -0.046 40.767 40.800 0.022 0.000 0.933 257 D HN 0.500 nan 8.370 nan 0.000 0.499 258 K N 1.233 121.653 120.400 0.032 0.000 2.400 258 K HA 0.220 4.540 4.320 0.000 0.000 0.194 258 K C 1.307 177.913 176.600 0.009 0.000 1.033 258 K CA 0.539 56.836 56.287 0.016 0.000 1.021 258 K CB -0.767 nan 32.500 nan 0.000 0.808 258 K HN 0.210 nan 8.250 nan 0.000 0.505 259 G N 0.941 109.758 108.800 0.027 0.000 2.163 259 G HA2 0.063 4.023 3.960 0.000 0.000 0.239 259 G HA3 0.063 4.023 3.960 0.000 0.000 0.239 259 G C 0.245 175.140 174.900 -0.008 0.000 1.148 259 G CA 0.166 45.271 45.100 0.007 0.000 0.880 259 G HN 0.624 nan 8.290 nan 0.000 0.466 260 E N 0.564 120.742 120.200 -0.037 0.000 2.526 260 E HA 0.118 4.468 4.350 0.000 0.000 0.208 260 E C 0.450 177.040 176.600 -0.017 0.000 0.997 260 E CA -0.318 56.065 56.400 -0.027 0.000 0.961 260 E CB 0.514 30.188 29.700 -0.044 0.000 1.030 260 E HN 0.495 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.593 118.600 -0.012 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 261 c CB 0.000 42.507 42.510 -0.005 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568