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 1ms7_1_C DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.514 32.500 0.023 0.000 1.064 2 T N 2.893 117.463 114.554 0.026 0.000 2.769 2 T HA 0.204 4.551 4.350 -0.004 0.000 0.293 2 T C 0.088 174.802 174.700 0.024 0.000 0.931 2 T CA -0.090 62.040 62.100 0.051 0.000 1.139 2 T CB 1.062 69.952 68.868 0.036 0.000 0.881 2 T HN 0.034 nan 8.240 nan 0.000 0.532 3 V N 5.719 125.651 119.914 0.030 0.000 2.479 3 V HA 0.073 4.191 4.120 -0.004 0.000 0.281 3 V C 0.584 176.688 176.094 0.017 0.000 1.031 3 V CA -0.386 61.868 62.300 -0.077 0.000 1.038 3 V CB 0.828 32.433 31.823 -0.364 0.000 0.981 3 V HN 0.612 nan 8.190 nan 0.000 0.478 4 V N 6.980 126.880 119.914 -0.023 0.000 2.408 4 V HA 0.189 4.307 4.120 -0.004 0.000 0.267 4 V C 0.189 176.279 176.094 -0.006 0.000 1.047 4 V CA -0.182 62.121 62.300 0.004 0.000 0.937 4 V CB 1.443 33.258 31.823 -0.013 0.000 0.999 4 V HN 0.621 nan 8.190 nan 0.000 0.472 5 V N 4.728 124.667 119.914 0.041 0.000 2.383 5 V HA 0.339 4.457 4.120 -0.004 0.000 0.275 5 V C 0.474 176.554 176.094 -0.024 0.000 1.036 5 V CA -0.203 62.108 62.300 0.017 0.000 0.889 5 V CB 1.720 33.595 31.823 0.086 0.000 0.985 5 V HN 0.900 nan 8.190 nan 0.000 0.459 6 T N 3.812 118.334 114.554 -0.054 0.000 2.837 6 T HA 0.622 4.970 4.350 -0.004 0.000 0.285 6 T C -0.236 174.404 174.700 -0.100 0.000 0.984 6 T CA 0.050 62.105 62.100 -0.075 0.000 1.049 6 T CB 1.352 70.177 68.868 -0.071 0.000 0.947 6 T HN 0.927 nan 8.240 nan 0.000 0.472 7 T N 3.433 117.905 114.554 -0.137 0.000 2.671 7 T HA 0.685 5.033 4.350 -0.004 0.000 0.300 7 T C -1.738 172.837 174.700 -0.208 0.000 1.238 7 T CA -0.674 61.327 62.100 -0.166 0.000 1.020 7 T CB 1.149 69.917 68.868 -0.167 0.000 1.503 7 T HN 0.686 nan 8.240 nan 0.000 0.497 8 I N 1.376 121.807 120.570 -0.232 0.000 2.686 8 I HA 0.524 4.692 4.170 -0.004 0.000 0.295 8 I C -1.145 174.862 176.117 -0.184 0.000 1.114 8 I CA -1.280 59.870 61.300 -0.250 0.000 1.038 8 I CB 1.771 39.517 38.000 -0.424 0.000 1.238 8 I HN 0.580 nan 8.210 nan 0.000 0.420 9 L N 6.105 127.244 121.223 -0.141 0.000 2.433 9 L HA 0.271 4.609 4.340 -0.004 0.000 0.284 9 L C -0.652 176.194 176.870 -0.040 0.000 1.120 9 L CA 0.408 55.198 54.840 -0.082 0.000 0.879 9 L CB -0.089 41.939 42.059 -0.052 0.000 1.232 9 L HN 0.477 nan 8.230 nan 0.000 0.454 10 E N 2.106 122.301 120.200 -0.009 0.000 2.294 10 E HA 0.267 4.615 4.350 -0.004 0.000 0.272 10 E C -1.103 175.531 176.600 0.057 0.000 0.896 10 E CA -0.348 56.094 56.400 0.071 0.000 0.802 10 E CB 1.483 31.256 29.700 0.123 0.000 1.267 10 E HN 0.340 nan 8.360 nan 0.000 0.406 11 S N 5.601 121.271 115.700 -0.051 0.000 2.564 11 S HA 0.264 4.732 4.470 -0.004 0.000 0.278 11 S C -1.880 172.248 174.600 -0.788 0.000 1.333 11 S CA -0.756 57.248 58.200 -0.327 0.000 1.048 11 S CB 0.911 64.012 63.200 -0.165 0.000 0.900 11 S HN 0.505 nan 8.310 nan 0.000 0.505 12 P HA 0.210 nan 4.420 nan 0.000 0.262 12 P C -0.150 176.618 177.300 -0.886 0.000 1.651 12 P CA -0.094 62.324 63.100 -1.137 0.000 1.119 12 P CB -0.010 30.849 31.700 -1.401 0.000 1.552 13 Y N 0.124 120.167 120.300 -0.429 0.000 2.130 13 Y HA 0.006 4.554 4.550 -0.004 0.000 0.287 13 Y C 1.450 177.179 175.900 -0.285 0.000 1.124 13 Y CA 1.067 59.025 58.100 -0.237 0.000 1.118 13 Y CB -0.329 38.068 38.460 -0.105 0.000 0.994 13 Y HN -0.248 nan 8.280 nan 0.000 0.497 14 V N 1.280 121.146 119.914 -0.080 0.000 2.569 14 V HA 0.379 4.497 4.120 -0.004 0.000 0.301 14 V C -0.626 175.408 176.094 -0.099 0.000 1.044 14 V CA -0.874 61.350 62.300 -0.126 0.000 0.874 14 V CB 1.690 33.426 31.823 -0.145 0.000 1.002 14 V HN 0.120 nan 8.190 nan 0.000 0.424 15 M N 4.580 124.139 119.600 -0.068 0.000 2.550 15 M HA 0.639 5.117 4.480 -0.004 0.000 0.292 15 M C -0.959 175.385 176.300 0.073 0.000 1.221 15 M CA -0.789 54.504 55.300 -0.012 0.000 0.873 15 M CB 2.453 35.029 32.600 -0.041 0.000 1.727 15 M HN 0.345 nan 8.290 nan 0.000 0.459 16 M N 1.937 121.562 119.600 0.041 0.000 2.200 16 M HA 0.301 4.779 4.480 -0.004 0.000 0.355 16 M C -0.162 176.171 176.300 0.055 0.000 1.283 16 M CA 0.205 55.486 55.300 -0.032 0.000 1.124 16 M CB -0.055 32.398 32.600 -0.244 0.000 1.625 16 M HN 0.521 nan 8.290 nan 0.000 0.463 17 K N 2.023 122.469 120.400 0.077 0.000 2.319 17 K HA 0.066 4.384 4.320 -0.004 0.000 0.265 17 K C 0.990 177.697 176.600 0.178 0.000 1.000 17 K CA -0.142 56.217 56.287 0.120 0.000 0.943 17 K CB 0.938 33.492 32.500 0.091 0.000 0.950 17 K HN 0.488 nan 8.250 nan 0.000 0.485 18 K N 1.146 121.620 120.400 0.123 0.000 2.209 18 K HA -0.148 4.170 4.320 -0.004 0.000 0.204 18 K C 0.992 177.613 176.600 0.036 0.000 1.048 18 K CA 1.381 57.727 56.287 0.099 0.000 0.940 18 K CB -0.043 32.496 32.500 0.064 0.000 0.729 18 K HN 0.543 nan 8.250 nan 0.000 0.451 19 N N 0.303 119.007 118.700 0.006 0.000 2.187 19 N HA -0.076 4.662 4.740 -0.004 0.000 0.212 19 N C 1.311 176.737 175.510 -0.141 0.000 1.152 19 N CA 0.092 53.095 53.050 -0.079 0.000 0.872 19 N CB -0.550 37.917 38.487 -0.034 0.000 1.025 19 N HN 0.375 nan 8.380 nan 0.000 0.514 20 H N 2.046 121.085 119.070 -0.052 0.000 2.444 20 H HA -0.254 4.300 4.556 -0.003 0.000 0.294 20 H C 1.163 176.438 175.328 -0.090 0.000 1.125 20 H CA 1.880 57.868 56.048 -0.100 0.000 1.230 20 H CB -0.295 29.383 29.762 -0.141 0.000 1.361 20 H HN 0.603 nan 8.280 nan 0.000 0.508 21 E N 0.612 120.386 120.200 -0.709 0.000 2.267 21 E HA -0.147 4.201 4.350 -0.004 0.000 0.197 21 E C 1.318 177.819 176.600 -0.164 0.000 0.998 21 E CA 1.110 57.280 56.400 -0.383 0.000 0.830 21 E CB -0.056 29.410 29.700 -0.390 0.000 0.751 21 E HN 0.359 nan 8.360 nan 0.000 0.491 22 M N 0.932 120.449 119.600 -0.139 0.000 2.404 22 M HA 0.359 4.837 4.480 -0.004 0.000 0.271 22 M C -0.189 176.077 176.300 -0.056 0.000 1.128 22 M CA 0.045 55.297 55.300 -0.079 0.000 0.982 22 M CB 0.114 32.673 32.600 -0.068 0.000 1.445 22 M HN 0.087 nan 8.290 nan 0.000 0.495 23 L N -0.464 120.725 121.223 -0.056 0.000 2.303 23 L HA 0.526 4.864 4.340 -0.004 0.000 0.266 23 L C 0.025 176.866 176.870 -0.048 0.000 1.011 23 L CA -0.721 54.093 54.840 -0.045 0.000 0.818 23 L CB 2.020 44.054 42.059 -0.042 0.000 1.326 23 L HN 0.061 nan 8.230 nan 0.000 0.435 24 E N -0.516 119.655 120.200 -0.047 0.000 2.277 24 E HA 0.528 4.876 4.350 -0.004 0.000 0.266 24 E C 0.040 176.609 176.600 -0.051 0.000 0.901 24 E CA -0.176 56.197 56.400 -0.044 0.000 0.782 24 E CB 2.118 31.800 29.700 -0.029 0.000 1.228 24 E HN 0.763 nan 8.360 nan 0.000 0.424 25 G N 2.234 111.011 108.800 -0.037 0.000 2.652 25 G HA2 -0.459 3.499 3.960 -0.004 0.000 0.318 25 G HA3 -0.459 3.499 3.960 -0.004 0.000 0.318 25 G C 0.610 175.513 174.900 0.006 0.000 1.295 25 G CA 0.897 45.990 45.100 -0.011 0.000 0.999 25 G HN 0.793 nan 8.290 nan 0.000 0.548 26 N N 1.045 119.759 118.700 0.023 0.000 2.272 26 N HA -0.073 4.665 4.740 -0.004 0.000 0.185 26 N C 1.750 177.308 175.510 0.079 0.000 1.014 26 N CA 1.058 54.172 53.050 0.106 0.000 0.870 26 N CB -0.083 38.385 38.487 -0.031 0.000 0.975 26 N HN 0.508 nan 8.380 nan 0.000 0.433 27 E N 1.049 121.244 120.200 -0.010 0.000 2.338 27 E HA -0.114 4.234 4.350 -0.004 0.000 0.197 27 E C 1.474 178.027 176.600 -0.079 0.000 1.007 27 E CA 0.582 56.971 56.400 -0.018 0.000 0.849 27 E CB -0.024 29.664 29.700 -0.020 0.000 0.774 27 E HN 0.450 nan 8.360 nan 0.000 0.506 28 R N -0.323 120.025 120.500 -0.254 0.000 2.235 28 R HA -0.027 4.311 4.340 -0.004 0.000 0.213 28 R C 0.226 176.238 176.300 -0.480 0.000 1.059 28 R CA 0.603 56.449 56.100 -0.423 0.000 0.997 28 R CB 0.055 29.911 30.300 -0.740 0.000 0.884 28 R HN 0.118 nan 8.270 nan 0.000 0.462 29 Y N 0.480 120.793 120.300 0.021 0.000 2.528 29 Y HA 0.329 4.877 4.550 -0.003 0.000 0.335 29 Y C 0.147 176.051 175.900 0.007 0.000 1.093 29 Y CA -1.518 56.577 58.100 -0.007 0.000 1.134 29 Y CB 1.269 39.713 38.460 -0.026 0.000 1.253 29 Y HN -0.016 nan 8.280 nan 0.000 0.478 30 E N 0.133 120.411 120.200 0.131 0.000 2.408 30 E HA 0.838 5.186 4.350 -0.004 0.000 0.275 30 E C -0.725 175.697 176.600 -0.297 0.000 0.935 30 E CA -1.241 55.184 56.400 0.041 0.000 0.775 30 E CB 2.668 32.480 29.700 0.186 0.000 1.277 30 E HN 0.936 nan 8.360 nan 0.000 0.455 31 G N 0.075 108.412 108.800 -0.772 0.000 2.351 31 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.353 31 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.353 31 G C -0.574 173.564 174.900 -1.269 0.000 1.358 31 G CA -0.324 43.830 45.100 -1.577 0.000 0.995 31 G HN 0.623 nan 8.290 nan 0.000 0.611 32 Y N -0.047 119.408 120.300 -1.409 0.000 2.081 32 Y HA -0.188 4.359 4.550 -0.004 0.000 0.280 32 Y C 3.005 178.822 175.900 -0.140 0.000 1.163 32 Y CA 3.217 61.026 58.100 -0.484 0.000 1.135 32 Y CB -0.424 37.998 38.460 -0.062 0.000 0.970 32 Y HN 0.565 nan 8.280 nan 0.000 0.498 33 C N -1.029 118.357 119.300 0.144 0.000 2.448 33 C HA -0.057 4.401 4.460 -0.004 0.000 0.280 33 C C 2.747 177.689 174.990 -0.081 0.000 1.398 33 C CA 0.769 59.816 59.018 0.048 0.000 1.774 33 C CB -1.147 26.658 27.740 0.108 0.000 1.888 33 C HN 0.511 nan 8.230 nan 0.000 0.519 34 V N 0.965 120.824 119.914 -0.092 0.000 2.379 34 V HA -0.151 3.967 4.120 -0.004 0.000 0.245 34 V C 2.092 178.185 176.094 -0.002 0.000 1.044 34 V CA 2.048 64.337 62.300 -0.017 0.000 1.036 34 V CB -0.575 31.257 31.823 0.014 0.000 0.664 34 V HN 0.433 nan 8.190 nan 0.000 0.453 35 D N -0.025 120.360 120.400 -0.025 0.000 2.117 35 D HA -0.125 4.513 4.640 -0.004 0.000 0.198 35 D C 1.929 178.169 176.300 -0.100 0.000 0.982 35 D CA 1.038 55.045 54.000 0.013 0.000 0.828 35 D CB -0.235 40.636 40.800 0.118 0.000 0.967 35 D HN 0.328 nan 8.370 nan 0.000 0.464 36 L N 0.849 121.937 121.223 -0.225 0.000 2.056 36 L HA -0.005 4.333 4.340 -0.004 0.000 0.207 36 L C 2.068 178.796 176.870 -0.238 0.000 1.078 36 L CA 1.603 56.273 54.840 -0.282 0.000 0.749 36 L CB -0.796 41.009 42.059 -0.422 0.000 0.901 36 L HN -0.037 nan 8.230 nan 0.000 0.433 37 A N -0.310 122.376 122.820 -0.223 0.000 1.908 37 A HA -0.141 4.177 4.320 -0.004 0.000 0.218 37 A C 2.477 179.781 177.584 -0.467 0.000 1.181 37 A CA 1.928 53.769 52.037 -0.327 0.000 0.627 37 A CB -1.216 17.624 19.000 -0.265 0.000 0.818 37 A HN 0.582 nan 8.150 nan 0.000 0.445 38 A N -0.496 122.197 122.820 -0.212 0.000 1.883 38 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 38 A C 1.988 179.493 177.584 -0.130 0.000 1.186 38 A CA 1.766 53.758 52.037 -0.076 0.000 0.624 38 A CB -0.441 18.610 19.000 0.085 0.000 0.822 38 A HN 0.489 nan 8.150 nan 0.000 0.444 39 E N -0.212 119.927 120.200 -0.102 0.000 2.072 39 E HA -0.116 4.232 4.350 -0.004 0.000 0.191 39 E C 2.025 178.602 176.600 -0.039 0.000 0.985 39 E CA 1.005 57.396 56.400 -0.014 0.000 0.801 39 E CB -0.362 29.327 29.700 -0.019 0.000 0.750 39 E HN 0.732 nan 8.360 nan 0.000 0.452 40 I N 1.180 121.640 120.570 -0.183 0.000 2.179 40 I HA -0.266 3.902 4.170 -0.004 0.000 0.242 40 I C 2.537 178.393 176.117 -0.434 0.000 1.088 40 I CA 1.132 62.311 61.300 -0.202 0.000 1.357 40 I CB -0.347 37.557 38.000 -0.160 0.000 1.051 40 I HN -0.002 nan 8.210 nan 0.000 0.409 41 A N 0.541 122.917 122.820 -0.741 0.000 1.902 41 A HA -0.273 4.044 4.320 -0.004 0.000 0.217 41 A C 2.389 179.551 177.584 -0.703 0.000 1.181 41 A CA 1.972 53.208 52.037 -1.335 0.000 0.623 41 A CB -0.539 17.890 19.000 -0.950 0.000 0.818 41 A HN 0.345 nan 8.150 nan 0.000 0.443 42 K N -1.396 118.801 120.400 -0.338 0.000 2.097 42 K HA -0.158 4.160 4.320 -0.004 0.000 0.205 42 K C 1.873 178.322 176.600 -0.251 0.000 1.050 42 K CA 1.323 57.471 56.287 -0.230 0.000 0.938 42 K CB -0.245 32.153 32.500 -0.170 0.000 0.718 42 K HN 0.685 nan 8.250 nan 0.000 0.442 43 H N -1.230 117.727 119.070 -0.189 0.000 2.502 43 H HA -0.016 4.538 4.556 -0.003 0.000 0.283 43 H C 1.759 177.027 175.328 -0.101 0.000 1.015 43 H CA 1.083 57.061 56.048 -0.117 0.000 1.298 43 H CB 0.302 30.010 29.762 -0.090 0.000 1.411 43 H HN 0.308 nan 8.280 nan 0.000 0.556 44 C N -0.314 118.947 119.300 -0.065 0.000 2.780 44 C HA 0.266 4.724 4.460 -0.004 0.000 0.267 44 C C 1.559 176.566 174.990 0.029 0.000 1.266 44 C CA 0.557 59.585 59.018 0.017 0.000 1.709 44 C CB -0.294 27.532 27.740 0.142 0.000 1.975 44 C HN 0.778 nan 8.230 nan 0.000 0.582 45 G N 1.832 110.571 108.800 -0.102 0.000 2.291 45 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.271 45 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.271 45 G C -0.396 174.565 174.900 0.102 0.000 1.099 45 G CA 0.403 45.489 45.100 -0.023 0.000 0.919 45 G HN 0.783 nan 8.290 nan 0.000 0.496 46 F N -1.820 118.156 119.950 0.043 0.000 2.599 46 F HA 0.850 5.374 4.527 -0.004 0.000 0.311 46 F C -0.258 175.620 175.800 0.130 0.000 1.076 46 F CA -2.435 55.603 58.000 0.063 0.000 0.937 46 F CB 1.249 40.277 39.000 0.047 0.000 1.282 46 F HN 0.021 nan 8.300 nan 0.000 0.460 47 K N 2.011 122.671 120.400 0.433 0.000 2.143 47 K HA 0.454 4.772 4.320 -0.004 0.000 0.272 47 K C -1.495 175.397 176.600 0.487 0.000 1.001 47 K CA -0.673 55.817 56.287 0.340 0.000 0.915 47 K CB 1.473 34.064 32.500 0.151 0.000 1.047 47 K HN 0.816 nan 8.250 nan 0.000 0.458 48 Y N -0.802 119.628 120.300 0.218 0.000 2.615 48 Y HA 0.638 5.186 4.550 -0.003 0.000 0.341 48 Y C -1.231 174.732 175.900 0.104 0.000 1.089 48 Y CA -1.648 56.566 58.100 0.189 0.000 1.049 48 Y CB 1.227 39.871 38.460 0.306 0.000 1.296 48 Y HN 0.303 nan 8.280 nan 0.000 0.470 49 K N 2.360 122.832 120.400 0.120 0.000 2.545 49 K HA 0.520 4.838 4.320 -0.004 0.000 0.252 49 K C -2.103 174.567 176.600 0.117 0.000 0.948 49 K CA -0.555 55.746 56.287 0.023 0.000 0.827 49 K CB 0.937 33.449 32.500 0.020 0.000 1.128 49 K HN 0.887 nan 8.250 nan 0.000 0.429 50 L N 3.769 125.063 121.223 0.119 0.000 2.331 50 L HA 0.462 4.800 4.340 -0.004 0.000 0.278 50 L C 0.176 177.044 176.870 -0.003 0.000 1.106 50 L CA -0.314 54.566 54.840 0.068 0.000 0.824 50 L CB 1.200 43.274 42.059 0.025 0.000 1.142 50 L HN 0.892 nan 8.230 nan 0.000 0.443 51 T N 0.582 115.094 114.554 -0.070 0.000 2.916 51 T HA 0.550 4.898 4.350 -0.004 0.000 0.298 51 T C -0.478 174.142 174.700 -0.133 0.000 1.031 51 T CA -0.869 61.193 62.100 -0.063 0.000 0.993 51 T CB 1.638 70.495 68.868 -0.020 0.000 1.045 51 T HN 0.151 nan 8.240 nan 0.000 0.454 52 I N 3.211 123.704 120.570 -0.128 0.000 2.441 52 I HA 0.223 4.391 4.170 -0.004 0.000 0.287 52 I C 1.119 177.183 176.117 -0.088 0.000 1.049 52 I CA -1.040 60.175 61.300 -0.141 0.000 1.381 52 I CB 1.124 39.057 38.000 -0.112 0.000 1.409 52 I HN 0.695 nan 8.210 nan 0.000 0.523 53 V N 7.609 127.461 119.914 -0.102 0.000 2.584 53 V HA 0.059 4.177 4.120 -0.004 0.000 0.303 53 V C 1.608 177.673 176.094 -0.049 0.000 1.035 53 V CA 0.832 63.088 62.300 -0.073 0.000 1.172 53 V CB 0.884 32.650 31.823 -0.095 0.000 0.896 53 V HN 1.036 nan 8.190 nan 0.000 0.486 54 G N 5.160 113.946 108.800 -0.024 0.000 2.469 54 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.219 54 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.219 54 G C 0.892 175.787 174.900 -0.008 0.000 1.150 54 G CA 0.974 46.067 45.100 -0.011 0.000 0.763 54 G HN 1.025 nan 8.290 nan 0.000 0.561 55 D N -0.549 119.849 120.400 -0.003 0.000 2.340 55 D HA 0.220 4.857 4.640 -0.004 0.000 0.220 55 D C 1.714 178.012 176.300 -0.004 0.000 1.039 55 D CA 0.535 54.538 54.000 0.005 0.000 0.866 55 D CB -0.694 40.119 40.800 0.021 0.000 0.913 55 D HN 0.515 nan 8.370 nan 0.000 0.523 56 G N 0.149 108.931 108.800 -0.031 0.000 2.187 56 G HA2 -0.353 3.604 3.960 -0.004 0.000 0.261 56 G HA3 -0.353 3.604 3.960 -0.004 0.000 0.261 56 G C 0.150 175.009 174.900 -0.068 0.000 1.000 56 G CA 0.678 45.746 45.100 -0.055 0.000 0.718 56 G HN 0.513 nan 8.290 nan 0.000 0.519 57 K N -1.945 118.423 120.400 -0.053 0.000 2.211 57 K HA 0.653 4.971 4.320 -0.004 0.000 0.237 57 K C 0.747 177.290 176.600 -0.095 0.000 1.002 57 K CA -1.044 55.237 56.287 -0.009 0.000 0.885 57 K CB 0.956 33.504 32.500 0.081 0.000 1.136 57 K HN -0.001 nan 8.250 nan 0.000 0.448 58 Y N 0.179 120.512 120.300 0.055 0.000 2.201 58 Y HA 0.146 4.694 4.550 -0.003 0.000 0.292 58 Y C 1.008 176.967 175.900 0.097 0.000 1.119 58 Y CA 1.024 59.156 58.100 0.053 0.000 1.127 58 Y CB 0.593 39.084 38.460 0.051 0.000 1.019 58 Y HN 0.739 nan 8.280 nan 0.000 0.514 59 G N -0.702 108.280 108.800 0.303 0.000 2.196 59 G HA2 0.493 4.451 3.960 -0.004 0.000 0.215 59 G HA3 0.493 4.451 3.960 -0.004 0.000 0.215 59 G C -1.797 173.334 174.900 0.384 0.000 1.640 59 G CA -0.440 44.855 45.100 0.326 0.000 0.946 59 G HN 0.463 nan 8.290 nan 0.000 0.710 60 A N 1.937 124.954 122.820 0.328 0.000 2.604 60 A HA 0.908 5.225 4.320 -0.004 0.000 0.295 60 A C -0.354 177.051 177.584 -0.297 0.000 1.067 60 A CA -0.743 51.336 52.037 0.069 0.000 0.683 60 A CB 1.689 20.700 19.000 0.020 0.000 1.281 60 A HN 1.349 nan 8.150 nan 0.000 0.407 61 R N 1.541 121.506 120.500 -0.891 0.000 2.216 61 R HA 0.279 4.617 4.340 -0.004 0.000 0.332 61 R C -0.741 175.285 176.300 -0.457 0.000 1.056 61 R CA -0.389 55.084 56.100 -1.045 0.000 0.901 61 R CB 0.547 29.922 30.300 -1.541 0.000 1.039 61 R HN 0.742 nan 8.270 nan 0.000 0.456 62 D N 3.913 124.145 120.400 -0.280 0.000 2.434 62 D HA -0.022 4.616 4.640 -0.004 0.000 0.252 62 D C 0.685 176.895 176.300 -0.149 0.000 1.185 62 D CA 0.312 54.218 54.000 -0.156 0.000 0.886 62 D CB 1.411 42.158 40.800 -0.089 0.000 1.148 62 D HN 0.691 nan 8.370 nan 0.000 0.483 63 A N 4.003 126.751 122.820 -0.119 0.000 2.125 63 A HA -0.198 4.120 4.320 -0.004 0.000 0.219 63 A C 1.686 179.232 177.584 -0.063 0.000 1.156 63 A CA 1.566 53.547 52.037 -0.092 0.000 0.671 63 A CB -0.098 18.862 19.000 -0.067 0.000 0.794 63 A HN 0.685 nan 8.150 nan 0.000 0.459 64 D N -0.698 119.670 120.400 -0.054 0.000 2.320 64 D HA -0.117 4.520 4.640 -0.004 0.000 0.228 64 D C 2.099 178.379 176.300 -0.034 0.000 0.978 64 D CA 2.382 56.361 54.000 -0.036 0.000 0.905 64 D CB -0.595 40.188 40.800 -0.028 0.000 1.051 64 D HN 0.350 nan 8.370 nan 0.000 0.471 65 T N -2.256 112.275 114.554 -0.038 0.000 2.985 65 T HA 0.028 4.376 4.350 -0.004 0.000 0.266 65 T C 0.922 175.605 174.700 -0.028 0.000 1.076 65 T CA 0.877 62.959 62.100 -0.030 0.000 1.135 65 T CB -0.068 68.781 68.868 -0.032 0.000 0.890 65 T HN 0.083 nan 8.240 nan 0.000 0.480 66 K N 0.371 120.736 120.400 -0.059 0.000 3.341 66 K HA -0.112 4.206 4.320 -0.004 0.000 0.305 66 K C -0.085 176.485 176.600 -0.050 0.000 1.270 66 K CA 0.424 56.661 56.287 -0.084 0.000 0.897 66 K CB -2.707 29.774 32.500 -0.031 0.000 1.264 66 K HN 0.597 nan 8.250 nan 0.000 0.468 67 I N 0.582 121.145 120.570 -0.013 0.000 2.395 67 I HA 0.118 4.286 4.170 -0.004 0.000 0.289 67 I C 0.710 176.903 176.117 0.127 0.000 1.023 67 I CA -0.590 60.785 61.300 0.125 0.000 1.350 67 I CB 0.419 38.436 38.000 0.028 0.000 1.409 67 I HN -0.029 nan 8.210 nan 0.000 0.507 68 W N 6.300 127.782 121.300 0.302 0.000 2.272 68 W HA 0.156 4.812 4.660 -0.005 0.000 0.318 68 W C 0.497 177.145 176.519 0.215 0.000 1.255 68 W CA -0.082 57.380 57.345 0.195 0.000 1.200 68 W CB 0.508 30.018 29.460 0.083 0.000 1.170 68 W HN 0.523 nan 8.180 nan 0.000 0.549 69 N N 1.641 120.545 118.700 0.340 0.000 2.671 69 N HA 0.785 5.523 4.740 -0.004 0.000 0.303 69 N C 0.556 176.200 175.510 0.222 0.000 1.277 69 N CA 0.030 53.218 53.050 0.229 0.000 0.933 69 N CB 0.036 38.600 38.487 0.128 0.000 1.190 69 N HN 0.693 nan 8.380 nan 0.000 0.600 70 G N -0.747 108.135 108.800 0.136 0.000 2.641 70 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.254 70 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.254 70 G C 0.639 175.574 174.900 0.060 0.000 1.315 70 G CA 0.507 45.659 45.100 0.087 0.000 0.907 70 G HN 0.673 nan 8.290 nan 0.000 0.572 71 M N -0.547 119.058 119.600 0.008 0.000 2.159 71 M HA -0.097 4.381 4.480 -0.004 0.000 0.263 71 M C 2.769 179.051 176.300 -0.030 0.000 1.063 71 M CA 1.959 57.242 55.300 -0.028 0.000 1.110 71 M CB -0.517 32.046 32.600 -0.062 0.000 1.374 71 M HN 0.380 nan 8.290 nan 0.000 0.411 72 V N 0.234 120.151 119.914 0.005 0.000 2.343 72 V HA -0.203 3.914 4.120 -0.004 0.000 0.247 72 V C 2.585 178.601 176.094 -0.130 0.000 1.051 72 V CA 2.215 64.450 62.300 -0.108 0.000 1.036 72 V CB -1.671 30.104 31.823 -0.081 0.000 0.654 72 V HN 0.625 nan 8.190 nan 0.000 0.451 73 G N -0.446 108.399 108.800 0.075 0.000 2.422 73 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.218 73 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.218 73 G C 1.452 176.411 174.900 0.100 0.000 1.146 73 G CA 0.618 45.816 45.100 0.164 0.000 0.769 73 G HN 0.474 nan 8.290 nan 0.000 0.547 74 E N 0.447 120.682 120.200 0.059 0.000 2.118 74 E HA -0.073 4.275 4.350 -0.004 0.000 0.195 74 E C 2.647 179.222 176.600 -0.043 0.000 0.992 74 E CA 0.565 56.983 56.400 0.031 0.000 0.804 74 E CB -0.302 29.396 29.700 -0.004 0.000 0.741 74 E HN 0.471 nan 8.360 nan 0.000 0.458 75 L N -0.039 121.109 121.223 -0.125 0.000 2.068 75 L HA -0.103 4.235 4.340 -0.004 0.000 0.204 75 L C 2.543 179.265 176.870 -0.247 0.000 1.076 75 L CA 0.558 55.287 54.840 -0.185 0.000 0.753 75 L CB -0.490 41.424 42.059 -0.242 0.000 0.910 75 L HN -0.034 nan 8.230 nan 0.000 0.439 76 V N -0.889 118.796 119.914 -0.382 0.000 2.332 76 V HA -0.298 3.820 4.120 -0.004 0.000 0.248 76 V C 1.777 177.538 176.094 -0.555 0.000 1.055 76 V CA 1.780 63.739 62.300 -0.568 0.000 1.038 76 V CB -0.664 30.642 31.823 -0.861 0.000 0.651 76 V HN 0.370 nan 8.190 nan 0.000 0.450 77 Y N 0.289 120.565 120.300 -0.039 0.000 2.470 77 Y HA 0.468 5.016 4.550 -0.003 0.000 0.284 77 Y C 1.802 177.685 175.900 -0.028 0.000 1.188 77 Y CA 0.047 58.137 58.100 -0.017 0.000 1.269 77 Y CB -0.315 38.150 38.460 0.009 0.000 1.094 77 Y HN 0.307 nan 8.280 nan 0.000 0.518 78 G N 0.104 108.912 108.800 0.013 0.000 2.143 78 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.248 78 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.248 78 G C 1.245 176.149 174.900 0.008 0.000 0.991 78 G CA 0.382 45.481 45.100 -0.002 0.000 0.689 78 G HN 0.213 nan 8.290 nan 0.000 0.522 79 K N -0.294 120.120 120.400 0.022 0.000 2.361 79 K HA 0.575 4.893 4.320 -0.004 0.000 0.196 79 K C 1.144 177.737 176.600 -0.012 0.000 1.039 79 K CA 1.153 57.449 56.287 0.015 0.000 1.001 79 K CB 0.401 32.922 32.500 0.036 0.000 0.795 79 K HN 1.179 nan 8.250 nan 0.000 0.495 80 A N 0.487 123.286 122.820 -0.035 0.000 2.539 80 A HA 0.455 4.772 4.320 -0.004 0.000 0.296 80 A C -0.391 177.144 177.584 -0.082 0.000 1.073 80 A CA -0.642 51.363 52.037 -0.054 0.000 0.700 80 A CB 1.193 20.159 19.000 -0.057 0.000 1.296 80 A HN -0.054 nan 8.150 nan 0.000 0.405 81 D N 0.127 120.469 120.400 -0.095 0.000 2.301 81 D HA 0.183 4.821 4.640 -0.004 0.000 0.206 81 D C 0.190 176.399 176.300 -0.152 0.000 0.979 81 D CA 1.172 55.094 54.000 -0.131 0.000 0.874 81 D CB 0.747 41.451 40.800 -0.160 0.000 0.968 81 D HN 0.485 nan 8.370 nan 0.000 0.510 82 I N -0.345 120.146 120.570 -0.132 0.000 2.908 82 I HA 0.432 4.600 4.170 -0.004 0.000 0.300 82 I C -2.055 174.006 176.117 -0.093 0.000 1.385 82 I CA -0.824 60.401 61.300 -0.125 0.000 1.004 82 I CB 2.233 40.153 38.000 -0.134 0.000 1.309 82 I HN -0.210 nan 8.210 nan 0.000 0.449 83 A N 7.632 130.400 122.820 -0.087 0.000 2.319 83 A HA 0.794 5.112 4.320 -0.004 0.000 0.310 83 A C -1.161 176.410 177.584 -0.023 0.000 1.152 83 A CA -0.419 51.581 52.037 -0.063 0.000 0.783 83 A CB 0.826 19.783 19.000 -0.072 0.000 1.184 83 A HN 0.556 nan 8.150 nan 0.000 0.474 84 I N 2.538 123.085 120.570 -0.038 0.000 2.495 84 I HA 0.605 4.773 4.170 -0.004 0.000 0.277 84 I C 0.202 176.292 176.117 -0.046 0.000 1.045 84 I CA 0.096 61.367 61.300 -0.049 0.000 1.135 84 I CB 1.260 39.198 38.000 -0.103 0.000 1.241 84 I HN 0.827 nan 8.210 nan 0.000 0.469 85 A N 7.468 130.299 122.820 0.019 0.000 2.511 85 A HA 0.698 5.016 4.320 -0.004 0.000 0.293 85 A C -2.766 174.764 177.584 -0.090 0.000 1.098 85 A CA -0.869 51.135 52.037 -0.054 0.000 0.643 85 A CB 1.201 20.129 19.000 -0.121 0.000 1.302 85 A HN 0.328 nan 8.150 nan 0.000 0.446 86 P HA 0.258 nan 4.420 nan 0.000 0.225 86 P C -0.717 176.049 177.300 -0.891 0.000 1.768 86 P CA 0.200 62.470 63.100 -1.384 0.000 0.943 86 P CB -0.500 30.218 31.700 -1.637 0.000 1.936 87 L N 1.389 122.424 121.223 -0.314 0.000 2.260 87 L HA 0.322 4.660 4.340 -0.004 0.000 0.289 87 L C 0.067 177.013 176.870 0.128 0.000 1.057 87 L CA 0.102 54.990 54.840 0.080 0.000 0.811 87 L CB 0.776 42.987 42.059 0.255 0.000 1.184 87 L HN -0.100 nan 8.230 nan 0.000 0.429 88 T N 6.455 121.075 114.554 0.110 0.000 2.870 88 T HA 0.330 4.678 4.350 -0.004 0.000 0.300 88 T C 0.508 175.039 174.700 -0.281 0.000 0.989 88 T CA 0.046 62.158 62.100 0.021 0.000 1.139 88 T CB 0.028 68.894 68.868 -0.003 0.000 0.920 88 T HN 0.411 nan 8.240 nan 0.000 0.537 89 I N 4.558 124.792 120.570 -0.559 0.000 2.436 89 I HA 0.222 4.390 4.170 -0.004 0.000 0.289 89 I C 1.103 176.955 176.117 -0.441 0.000 1.083 89 I CA -0.041 60.671 61.300 -0.981 0.000 1.372 89 I CB 0.095 37.624 38.000 -0.784 0.000 1.408 89 I HN 0.712 nan 8.210 nan 0.000 0.516 90 T N 2.688 117.072 114.554 -0.282 0.000 2.883 90 T HA 0.336 4.684 4.350 -0.004 0.000 0.296 90 T C 0.451 175.152 174.700 0.002 0.000 1.117 90 T CA -0.892 61.157 62.100 -0.085 0.000 1.006 90 T CB 1.802 70.669 68.868 -0.002 0.000 1.191 90 T HN 0.356 nan 8.240 nan 0.000 0.508 91 L N 2.513 123.746 121.223 0.017 0.000 1.989 91 L HA -0.020 4.318 4.340 -0.004 0.000 0.211 91 L C 2.729 179.655 176.870 0.094 0.000 1.071 91 L CA 2.667 57.534 54.840 0.044 0.000 0.749 91 L CB -1.015 41.060 42.059 0.027 0.000 0.890 91 L HN 0.797 nan 8.230 nan 0.000 0.431 92 V N -2.328 117.663 119.914 0.128 0.000 2.568 92 V HA -0.247 3.871 4.120 -0.004 0.000 0.253 92 V C 2.560 178.815 176.094 0.269 0.000 1.072 92 V CA 2.015 64.448 62.300 0.221 0.000 1.084 92 V CB -1.095 30.887 31.823 0.265 0.000 0.676 92 V HN 0.493 nan 8.190 nan 0.000 0.469 93 R N 0.349 120.977 120.500 0.213 0.000 2.075 93 R HA -0.017 4.321 4.340 -0.004 0.000 0.226 93 R C 2.426 178.770 176.300 0.074 0.000 1.114 93 R CA 1.327 57.477 56.100 0.083 0.000 0.972 93 R CB -0.326 30.145 30.300 0.286 0.000 0.869 93 R HN 0.631 nan 8.270 nan 0.000 0.437 94 E N 1.299 121.626 120.200 0.212 0.000 2.265 94 E HA -0.194 4.154 4.350 -0.004 0.000 0.196 94 E C 1.201 177.828 176.600 0.044 0.000 0.996 94 E CA 1.245 57.755 56.400 0.183 0.000 0.832 94 E CB 0.140 29.943 29.700 0.171 0.000 0.756 94 E HN 0.327 nan 8.360 nan 0.000 0.491 95 E N -0.768 119.452 120.200 0.033 0.000 2.274 95 E HA -0.106 4.242 4.350 -0.004 0.000 0.194 95 E C 1.759 178.329 176.600 -0.049 0.000 0.996 95 E CA 1.220 57.629 56.400 0.016 0.000 0.840 95 E CB 0.371 30.112 29.700 0.068 0.000 0.772 95 E HN 0.394 nan 8.360 nan 0.000 0.491 96 V N -1.639 118.182 119.914 -0.156 0.000 3.612 96 V HA 0.279 4.397 4.120 -0.004 0.000 0.268 96 V C 0.682 176.570 176.094 -0.344 0.000 1.365 96 V CA -0.326 61.805 62.300 -0.281 0.000 1.044 96 V CB -0.239 31.280 31.823 -0.507 0.000 0.820 96 V HN 0.113 nan 8.190 nan 0.000 0.444 97 I N -2.817 117.550 120.570 -0.338 0.000 3.074 97 I HA 0.743 4.911 4.170 -0.004 0.000 0.310 97 I C -1.524 174.397 176.117 -0.327 0.000 1.153 97 I CA -0.812 60.259 61.300 -0.382 0.000 0.993 97 I CB 2.197 39.872 38.000 -0.543 0.000 1.237 97 I HN -0.200 nan 8.210 nan 0.000 0.443 98 D N 1.972 122.176 120.400 -0.326 0.000 2.193 98 D HA 0.592 5.230 4.640 -0.004 0.000 0.249 98 D C -1.314 174.792 176.300 -0.324 0.000 1.034 98 D CA 0.330 54.208 54.000 -0.204 0.000 0.902 98 D CB 1.816 42.542 40.800 -0.123 0.000 1.182 98 D HN 0.313 nan 8.370 nan 0.000 0.436 99 F N 0.177 120.113 119.950 -0.024 0.000 2.565 99 F HA 0.242 4.767 4.527 -0.003 0.000 0.313 99 F C 0.855 176.667 175.800 0.020 0.000 1.091 99 F CA -0.828 57.175 58.000 0.004 0.000 0.915 99 F CB 1.593 40.595 39.000 0.003 0.000 1.208 99 F HN 0.146 nan 8.300 nan 0.000 0.453 100 S N 2.027 117.889 115.700 0.271 0.000 2.634 100 S HA 0.444 4.912 4.470 -0.004 0.000 0.261 100 S C -0.059 174.639 174.600 0.164 0.000 1.271 100 S CA -1.013 57.294 58.200 0.179 0.000 0.985 100 S CB 0.663 63.972 63.200 0.182 0.000 0.968 100 S HN 0.392 nan 8.310 nan 0.000 0.568 101 K N 1.743 122.209 120.400 0.110 0.000 2.336 101 K HA 0.260 4.578 4.320 -0.004 0.000 0.262 101 K C -2.328 174.321 176.600 0.082 0.000 0.992 101 K CA -1.726 54.601 56.287 0.067 0.000 0.927 101 K CB -0.485 32.043 32.500 0.047 0.000 0.956 101 K HN 0.537 nan 8.250 nan 0.000 0.495 102 P HA -0.019 nan 4.420 nan 0.000 0.268 102 P C 0.105 177.422 177.300 0.029 0.000 1.205 102 P CA 0.137 63.200 63.100 -0.061 0.000 0.771 102 P CB 0.124 31.724 31.700 -0.168 0.000 0.858 103 F N 0.799 120.805 119.950 0.093 0.000 2.721 103 F HA 0.531 5.057 4.527 -0.002 0.000 0.301 103 F C 0.490 176.369 175.800 0.131 0.000 1.096 103 F CA -0.478 57.598 58.000 0.125 0.000 1.308 103 F CB 0.229 39.339 39.000 0.183 0.000 1.086 103 F HN 0.119 nan 8.300 nan 0.000 0.587 104 M N 0.606 120.025 119.600 -0.302 0.000 2.365 104 M HA 0.455 4.932 4.480 -0.004 0.000 0.288 104 M C -1.598 174.454 176.300 -0.414 0.000 1.152 104 M CA -0.276 54.872 55.300 -0.252 0.000 0.948 104 M CB 2.072 34.565 32.600 -0.179 0.000 1.729 104 M HN -0.097 nan 8.290 nan 0.000 0.487 105 S N 5.119 120.630 115.700 -0.315 0.000 2.525 105 S HA 0.894 5.362 4.470 -0.004 0.000 0.290 105 S C -0.965 173.414 174.600 -0.369 0.000 1.152 105 S CA -0.810 57.193 58.200 -0.329 0.000 1.072 105 S CB 1.477 64.552 63.200 -0.209 0.000 1.027 105 S HN 0.588 nan 8.310 nan 0.000 0.500 106 L N -0.635 120.349 121.223 -0.398 0.000 2.828 106 L HA 1.042 5.379 4.340 -0.004 0.000 0.264 106 L C -0.498 176.196 176.870 -0.293 0.000 1.106 106 L CA -0.766 53.865 54.840 -0.347 0.000 0.955 106 L CB 0.948 42.726 42.059 -0.469 0.000 1.558 106 L HN 0.792 nan 8.230 nan 0.000 0.386 107 G N -0.026 108.627 108.800 -0.246 0.000 2.720 107 G HA2 0.578 4.536 3.960 -0.004 0.000 0.295 107 G HA3 0.578 4.536 3.960 -0.004 0.000 0.295 107 G C -1.234 173.518 174.900 -0.247 0.000 1.437 107 G CA -0.789 44.155 45.100 -0.260 0.000 0.886 107 G HN 0.655 nan 8.290 nan 0.000 0.509 108 I N 1.651 122.012 120.570 -0.348 0.000 2.710 108 I HA 0.295 4.462 4.170 -0.004 0.000 0.286 108 I C 0.917 176.912 176.117 -0.203 0.000 1.181 108 I CA 0.496 61.612 61.300 -0.307 0.000 1.430 108 I CB 1.011 38.707 38.000 -0.508 0.000 1.367 108 I HN 0.605 nan 8.210 nan 0.000 0.577 109 S N 6.144 121.774 115.700 -0.117 0.000 2.651 109 S HA 0.705 5.172 4.470 -0.004 0.000 0.279 109 S C -0.775 173.799 174.600 -0.042 0.000 1.148 109 S CA -0.996 57.167 58.200 -0.062 0.000 0.837 109 S CB 1.764 64.946 63.200 -0.030 0.000 1.138 109 S HN 0.394 nan 8.310 nan 0.000 0.478 110 I N 1.650 122.209 120.570 -0.018 0.000 2.336 110 I HA 0.403 4.571 4.170 -0.004 0.000 0.292 110 I C -0.214 175.911 176.117 0.014 0.000 0.991 110 I CA -0.472 60.817 61.300 -0.019 0.000 1.227 110 I CB 1.617 39.601 38.000 -0.026 0.000 1.366 110 I HN 0.631 nan 8.210 nan 0.000 0.466 111 M N 8.601 128.225 119.600 0.039 0.000 2.205 111 M HA 0.622 5.100 4.480 -0.004 0.000 0.344 111 M C -1.124 175.228 176.300 0.087 0.000 1.085 111 M CA -0.516 54.840 55.300 0.093 0.000 1.001 111 M CB 1.227 33.934 32.600 0.177 0.000 1.626 111 M HN 0.622 nan 8.290 nan 0.000 0.442 112 I N 1.291 121.903 120.570 0.071 0.000 2.846 112 I HA 0.655 4.822 4.170 -0.004 0.000 0.307 112 I C -1.003 175.157 176.117 0.072 0.000 1.053 112 I CA -1.218 60.119 61.300 0.062 0.000 1.050 112 I CB 1.754 39.774 38.000 0.033 0.000 1.239 112 I HN 0.588 nan 8.210 nan 0.000 0.439 113 K N 3.310 123.753 120.400 0.072 0.000 2.322 113 K HA 0.266 4.584 4.320 -0.004 0.000 0.283 113 K C -0.533 176.096 176.600 0.048 0.000 1.042 113 K CA -0.010 56.316 56.287 0.066 0.000 0.958 113 K CB 0.671 33.213 32.500 0.070 0.000 0.984 113 K HN 0.582 nan 8.250 nan 0.000 0.473 114 K N 2.595 123.021 120.400 0.042 0.000 2.550 114 K HA 0.048 4.366 4.320 -0.004 0.000 0.280 114 K C 0.824 177.441 176.600 0.028 0.000 0.987 114 K CA 1.335 57.642 56.287 0.033 0.000 1.048 114 K CB 0.056 32.573 32.500 0.029 0.000 0.879 114 K HN 0.929 nan 8.250 nan 0.000 0.491 115 G N 1.983 110.797 108.800 0.023 0.000 2.213 115 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.236 115 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.236 115 G C 0.219 175.130 174.900 0.018 0.000 0.991 115 G CA 0.068 45.179 45.100 0.019 0.000 0.629 115 G HN 0.589 nan 8.290 nan 0.000 0.517 116 T N 3.934 118.500 114.554 0.021 0.000 2.902 116 T HA 0.438 4.786 4.350 -0.004 0.000 0.301 116 T C -1.609 173.096 174.700 0.009 0.000 1.012 116 T CA 0.308 62.419 62.100 0.018 0.000 1.151 116 T CB 1.534 70.415 68.868 0.022 0.000 0.946 116 T HN 0.226 nan 8.240 nan 0.000 0.542 117 P HA 0.320 nan 4.420 nan 0.000 0.225 117 P C -0.942 176.352 177.300 -0.011 0.000 1.813 117 P CA -0.127 62.972 63.100 -0.002 0.000 1.013 117 P CB -0.210 31.490 31.700 -0.001 0.000 1.961 118 I N 1.132 121.694 120.570 -0.013 0.000 2.686 118 I HA 0.273 4.440 4.170 -0.004 0.000 0.295 118 I C 0.813 176.918 176.117 -0.020 0.000 1.114 118 I CA -0.672 60.611 61.300 -0.028 0.000 1.038 118 I CB 2.542 40.516 38.000 -0.043 0.000 1.238 118 I HN 0.094 nan 8.210 nan 0.000 0.420 119 E N 2.257 122.444 120.200 -0.022 0.000 2.702 119 E HA 0.166 4.514 4.350 -0.004 0.000 0.225 119 E C -0.419 176.176 176.600 -0.009 0.000 0.942 119 E CA 0.024 56.417 56.400 -0.012 0.000 1.210 119 E CB 1.149 30.844 29.700 -0.008 0.000 1.143 119 E HN 0.732 nan 8.360 nan 0.000 0.544 120 S N -1.830 113.859 115.700 -0.018 0.000 2.643 120 S HA 0.500 4.967 4.470 -0.004 0.000 0.266 120 S C 0.571 175.164 174.600 -0.011 0.000 1.130 120 S CA -0.350 57.849 58.200 -0.000 0.000 0.817 120 S CB 0.802 64.007 63.200 0.009 0.000 1.107 120 S HN -0.037 nan 8.310 nan 0.000 0.471 121 A N 0.585 123.436 122.820 0.051 0.000 1.930 121 A HA 0.003 4.321 4.320 -0.004 0.000 0.217 121 A C 1.909 179.505 177.584 0.020 0.000 1.175 121 A CA 1.877 53.963 52.037 0.082 0.000 0.627 121 A CB -1.143 18.075 19.000 0.364 0.000 0.815 121 A HN 0.939 nan 8.150 nan 0.000 0.443 122 E N -0.152 120.058 120.200 0.016 0.000 2.085 122 E HA -0.248 4.100 4.350 -0.004 0.000 0.194 122 E C 1.235 177.811 176.600 -0.041 0.000 0.994 122 E CA 1.408 57.797 56.400 -0.019 0.000 0.801 122 E CB -0.112 29.572 29.700 -0.026 0.000 0.743 122 E HN 0.533 nan 8.360 nan 0.000 0.453 123 D N 0.470 120.841 120.400 -0.049 0.000 2.097 123 D HA -0.162 4.475 4.640 -0.004 0.000 0.195 123 D C 2.123 178.360 176.300 -0.105 0.000 0.989 123 D CA 0.829 54.792 54.000 -0.062 0.000 0.827 123 D CB -0.276 40.492 40.800 -0.055 0.000 0.966 123 D HN 0.247 nan 8.370 nan 0.000 0.456 124 L N 0.987 122.100 121.223 -0.185 0.000 2.012 124 L HA -0.207 4.130 4.340 -0.004 0.000 0.210 124 L C 2.596 179.305 176.870 -0.268 0.000 1.073 124 L CA 1.566 56.190 54.840 -0.361 0.000 0.748 124 L CB -0.637 40.958 42.059 -0.774 0.000 0.891 124 L HN 0.097 nan 8.230 nan 0.000 0.431 125 S N -0.381 115.222 115.700 -0.162 0.000 2.399 125 S HA -0.194 4.274 4.470 -0.004 0.000 0.231 125 S C 1.712 176.309 174.600 -0.006 0.000 1.022 125 S CA 0.905 59.098 58.200 -0.011 0.000 0.983 125 S CB -0.333 62.893 63.200 0.044 0.000 0.803 125 S HN 0.391 nan 8.310 nan 0.000 0.480 126 K N 1.297 121.678 120.400 -0.031 0.000 2.522 126 K HA 0.132 4.449 4.320 -0.004 0.000 0.194 126 K C 0.293 176.876 176.600 -0.028 0.000 1.026 126 K CA 0.040 56.313 56.287 -0.022 0.000 1.119 126 K CB 0.046 32.532 32.500 -0.023 0.000 0.856 126 K HN 0.735 nan 8.250 nan 0.000 0.513 127 Q N -2.204 117.572 119.800 -0.041 0.000 2.693 127 Q HA 0.284 4.622 4.340 -0.004 0.000 0.306 127 Q C 0.281 176.235 176.000 -0.077 0.000 0.969 127 Q CA -0.883 54.893 55.803 -0.044 0.000 0.757 127 Q CB 1.009 29.724 28.738 -0.038 0.000 1.494 127 Q HN -0.032 nan 8.270 nan 0.000 0.459 128 T N -4.491 110.020 114.554 -0.073 0.000 2.992 128 T HA 0.123 4.471 4.350 -0.004 0.000 0.255 128 T C 1.210 175.873 174.700 -0.062 0.000 0.938 128 T CA 0.473 62.504 62.100 -0.116 0.000 0.895 128 T CB -0.072 68.758 68.868 -0.064 0.000 1.221 128 T HN 0.587 nan 8.240 nan 0.000 0.512 129 E N 1.974 122.160 120.200 -0.023 0.000 2.097 129 E HA -0.040 4.307 4.350 -0.004 0.000 0.196 129 E C 0.179 176.794 176.600 0.025 0.000 1.000 129 E CA 0.987 57.389 56.400 0.004 0.000 0.804 129 E CB -0.478 29.226 29.700 0.006 0.000 0.740 129 E HN 0.672 nan 8.360 nan 0.000 0.454 130 I N 1.526 122.112 120.570 0.026 0.000 2.297 130 I HA 0.281 4.449 4.170 -0.004 0.000 0.291 130 I C 0.120 176.296 176.117 0.099 0.000 1.033 130 I CA -0.706 60.631 61.300 0.062 0.000 1.253 130 I CB 1.198 39.223 38.000 0.042 0.000 1.396 130 I HN 0.134 nan 8.210 nan 0.000 0.476 131 A N 7.162 130.061 122.820 0.132 0.000 2.332 131 A HA 0.622 4.940 4.320 -0.004 0.000 0.258 131 A C -0.838 176.807 177.584 0.101 0.000 1.087 131 A CA 0.076 52.208 52.037 0.157 0.000 0.802 131 A CB 0.349 19.508 19.000 0.265 0.000 1.042 131 A HN 0.710 nan 8.150 nan 0.000 0.489 132 Y N -2.251 118.051 120.300 0.002 0.000 2.552 132 Y HA 0.733 5.280 4.550 -0.004 0.000 0.337 132 Y C -0.032 175.791 175.900 -0.128 0.000 1.094 132 Y CA -0.551 57.376 58.100 -0.287 0.000 1.028 132 Y CB 0.749 39.081 38.460 -0.212 0.000 1.321 132 Y HN 1.073 nan 8.280 nan 0.000 0.456 133 G N 0.150 108.928 108.800 -0.038 0.000 2.749 133 G HA2 0.673 4.631 3.960 -0.004 0.000 0.300 133 G HA3 0.673 4.631 3.960 -0.004 0.000 0.300 133 G C -1.284 173.757 174.900 0.235 0.000 1.352 133 G CA -0.451 44.661 45.100 0.019 0.000 0.789 133 G HN 1.192 nan 8.290 nan 0.000 0.509 134 T N -2.585 112.200 114.554 0.386 0.000 2.804 134 T HA 0.644 4.992 4.350 -0.004 0.000 0.290 134 T C -0.540 174.544 174.700 0.640 0.000 1.099 134 T CA -0.655 61.703 62.100 0.430 0.000 1.011 134 T CB 1.481 70.590 68.868 0.402 0.000 1.291 134 T HN 0.886 nan 8.240 nan 0.000 0.523 135 L N 2.324 123.826 121.223 0.466 0.000 2.506 135 L HA 0.229 4.567 4.340 -0.004 0.000 0.281 135 L C 1.208 178.288 176.870 0.349 0.000 1.228 135 L CA 0.431 55.519 54.840 0.413 0.000 0.850 135 L CB 0.145 42.369 42.059 0.275 0.000 1.110 135 L HN 0.915 nan 8.230 nan 0.000 0.496 136 D N 0.083 120.645 120.400 0.269 0.000 2.349 136 D HA 0.029 4.667 4.640 -0.004 0.000 0.224 136 D C -0.067 176.232 176.300 -0.003 0.000 1.029 136 D CA 0.699 54.756 54.000 0.094 0.000 0.879 136 D CB -0.146 40.718 40.800 0.106 0.000 0.906 136 D HN 0.441 nan 8.370 nan 0.000 0.528 137 S N -2.437 113.310 115.700 0.079 0.000 2.547 137 S HA 0.713 5.181 4.470 -0.004 0.000 0.270 137 S C -0.042 174.621 174.600 0.107 0.000 1.150 137 S CA -0.324 57.915 58.200 0.065 0.000 0.850 137 S CB 2.003 65.249 63.200 0.076 0.000 1.118 137 S HN 0.859 nan 8.310 nan 0.000 0.461 138 G N 1.152 110.006 108.800 0.090 0.000 2.353 138 G HA2 0.202 4.160 3.960 -0.004 0.000 0.615 138 G HA3 0.202 4.160 3.960 -0.004 0.000 0.615 138 G C 0.512 175.438 174.900 0.044 0.000 1.280 138 G CA 0.389 45.537 45.100 0.080 0.000 1.000 138 G HN 1.940 nan 8.290 nan 0.000 0.516 139 S N -1.356 114.347 115.700 0.005 0.000 2.402 139 S HA -0.073 4.395 4.470 -0.004 0.000 0.229 139 S C 2.175 176.785 174.600 0.016 0.000 1.021 139 S CA 2.575 60.776 58.200 0.001 0.000 0.974 139 S CB -0.533 62.644 63.200 -0.039 0.000 0.800 139 S HN 1.036 nan 8.310 nan 0.000 0.484 140 T N 2.215 116.779 114.554 0.018 0.000 2.737 140 T HA -0.024 4.324 4.350 -0.004 0.000 0.265 140 T C 1.773 176.646 174.700 0.289 0.000 1.038 140 T CA 1.543 63.704 62.100 0.101 0.000 1.144 140 T CB -0.289 68.634 68.868 0.092 0.000 0.866 140 T HN 0.524 nan 8.240 nan 0.000 0.434 141 K N 0.781 121.320 120.400 0.231 0.000 2.026 141 K HA -0.172 4.145 4.320 -0.004 0.000 0.208 141 K C 2.353 178.973 176.600 0.033 0.000 1.048 141 K CA 1.567 57.998 56.287 0.239 0.000 0.929 141 K CB -0.084 32.479 32.500 0.105 0.000 0.713 141 K HN 0.133 nan 8.250 nan 0.000 0.439 142 E N 0.047 120.234 120.200 -0.022 0.000 2.153 142 E HA -0.191 4.157 4.350 -0.004 0.000 0.194 142 E C 1.595 178.110 176.600 -0.142 0.000 0.988 142 E CA 1.105 57.432 56.400 -0.121 0.000 0.811 142 E CB -0.299 29.369 29.700 -0.053 0.000 0.746 142 E HN 0.400 nan 8.360 nan 0.000 0.466 143 F N -0.544 119.281 119.950 -0.209 0.000 2.113 143 F HA -0.113 4.411 4.527 -0.004 0.000 0.297 143 F C 1.546 177.106 175.800 -0.400 0.000 1.103 143 F CA 1.376 59.179 58.000 -0.328 0.000 1.248 143 F CB -0.322 38.409 39.000 -0.448 0.000 0.999 143 F HN 0.030 nan 8.300 nan 0.000 0.475 144 F N 0.670 120.527 119.950 -0.154 0.000 2.206 144 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 144 F C 2.709 178.129 175.800 -0.634 0.000 1.090 144 F CA 1.579 59.461 58.000 -0.196 0.000 1.323 144 F CB -0.825 38.325 39.000 0.250 0.000 1.028 144 F HN -0.118 nan 8.300 nan 0.000 0.492 145 R N 0.429 120.321 120.500 -1.015 0.000 2.120 145 R HA -0.120 4.218 4.340 -0.004 0.000 0.234 145 R C 1.688 177.534 176.300 -0.756 0.000 1.123 145 R CA 1.204 56.292 56.100 -1.687 0.000 0.975 145 R CB 0.028 29.523 30.300 -1.342 0.000 0.866 145 R HN 0.075 nan 8.270 nan 0.000 0.446 146 R N 0.001 120.197 120.500 -0.506 0.000 2.334 146 R HA 0.159 4.497 4.340 -0.004 0.000 0.212 146 R C 0.605 176.718 176.300 -0.310 0.000 0.897 146 R CA 0.030 55.934 56.100 -0.327 0.000 1.056 146 R CB 0.038 30.183 30.300 -0.258 0.000 1.046 146 R HN 0.004 nan 8.270 nan 0.000 0.513 147 S N 1.286 116.735 115.700 -0.417 0.000 2.560 147 S HA 0.055 4.523 4.470 -0.004 0.000 0.284 147 S C 0.777 175.302 174.600 -0.126 0.000 1.327 147 S CA 0.259 58.240 58.200 -0.364 0.000 1.055 147 S CB 0.553 63.494 63.200 -0.432 0.000 0.868 147 S HN 0.182 nan 8.310 nan 0.000 0.506 148 K N 3.007 123.356 120.400 -0.085 0.000 2.469 148 K HA 0.275 4.593 4.320 -0.004 0.000 0.204 148 K C -0.627 175.961 176.600 -0.020 0.000 1.047 148 K CA -0.110 56.158 56.287 -0.031 0.000 1.072 148 K CB 0.406 32.883 32.500 -0.038 0.000 0.863 148 K HN 0.482 nan 8.250 nan 0.000 0.530 149 I N 1.378 121.937 120.570 -0.017 0.000 2.371 149 I HA 0.050 4.218 4.170 -0.004 0.000 0.290 149 I C 1.417 177.478 176.117 -0.093 0.000 1.028 149 I CA -0.123 61.124 61.300 -0.088 0.000 1.345 149 I CB 1.623 39.522 38.000 -0.168 0.000 1.407 149 I HN 0.110 nan 8.210 nan 0.000 0.501 150 A N 5.809 128.572 122.820 -0.095 0.000 1.940 150 A HA -0.134 4.184 4.320 -0.004 0.000 0.219 150 A C 2.144 179.701 177.584 -0.044 0.000 1.176 150 A CA 1.768 53.781 52.037 -0.041 0.000 0.631 150 A CB -0.584 18.393 19.000 -0.038 0.000 0.814 150 A HN 0.601 nan 8.150 nan 0.000 0.446 151 V N -0.978 118.814 119.914 -0.203 0.000 2.407 151 V HA -0.226 3.892 4.120 -0.004 0.000 0.248 151 V C 2.280 178.433 176.094 0.100 0.000 1.055 151 V CA 1.993 64.205 62.300 -0.146 0.000 1.049 151 V CB -0.948 30.684 31.823 -0.319 0.000 0.662 151 V HN 0.581 nan 8.190 nan 0.000 0.455 152 F N 0.534 120.605 119.950 0.201 0.000 2.293 152 F HA 0.002 4.526 4.527 -0.005 0.000 0.297 152 F C 2.172 178.189 175.800 0.361 0.000 1.089 152 F CA 0.932 59.136 58.000 0.339 0.000 1.377 152 F CB -1.077 38.011 39.000 0.145 0.000 1.051 152 F HN 0.303 nan 8.300 nan 0.000 0.511 153 D N 0.445 121.060 120.400 0.360 0.000 2.117 153 D HA -0.182 4.456 4.640 -0.004 0.000 0.198 153 D C 2.208 178.717 176.300 0.349 0.000 0.982 153 D CA 1.360 55.558 54.000 0.329 0.000 0.828 153 D CB -0.071 40.841 40.800 0.188 0.000 0.967 153 D HN 0.111 nan 8.370 nan 0.000 0.464 154 K N -0.614 119.946 120.400 0.267 0.000 2.063 154 K HA -0.146 4.172 4.320 -0.004 0.000 0.208 154 K C 2.221 179.013 176.600 0.319 0.000 1.048 154 K CA 1.286 57.712 56.287 0.231 0.000 0.928 154 K CB -0.082 32.514 32.500 0.161 0.000 0.713 154 K HN 0.262 nan 8.250 nan 0.000 0.442 155 M N -0.633 119.223 119.600 0.426 0.000 2.117 155 M HA -0.206 4.272 4.480 -0.004 0.000 0.262 155 M C 2.085 178.672 176.300 0.479 0.000 1.065 155 M CA 1.480 57.102 55.300 0.536 0.000 1.114 155 M CB -0.437 32.490 32.600 0.545 0.000 1.361 155 M HN 0.424 nan 8.290 nan 0.000 0.408 156 W N 1.345 122.840 121.300 0.325 0.000 2.381 156 W HA -0.168 4.491 4.660 -0.002 0.000 0.301 156 W C 1.680 178.302 176.519 0.172 0.000 1.205 156 W CA 1.718 59.215 57.345 0.254 0.000 1.285 156 W CB -0.314 29.319 29.460 0.288 0.000 1.133 156 W HN 0.170 nan 8.180 nan 0.000 0.521 157 T N 0.604 115.190 114.554 0.053 0.000 2.665 157 T HA -0.336 4.012 4.350 -0.004 0.000 0.268 157 T C 1.341 175.949 174.700 -0.154 0.000 1.035 157 T CA 2.213 64.259 62.100 -0.090 0.000 1.151 157 T CB -1.016 67.895 68.868 0.073 0.000 0.862 157 T HN 0.400 nan 8.240 nan 0.000 0.438 158 Y N 1.577 121.795 120.300 -0.136 0.000 2.109 158 Y HA -0.058 4.490 4.550 -0.004 0.000 0.285 158 Y C 2.364 178.067 175.900 -0.329 0.000 1.131 158 Y CA 1.233 59.215 58.100 -0.196 0.000 1.121 158 Y CB -0.540 37.826 38.460 -0.157 0.000 0.987 158 Y HN 0.075 nan 8.280 nan 0.000 0.495 159 M N 0.875 120.050 119.600 -0.708 0.000 2.106 159 M HA -0.253 4.225 4.480 -0.004 0.000 0.259 159 M C 2.291 178.181 176.300 -0.684 0.000 1.068 159 M CA 2.452 57.235 55.300 -0.862 0.000 1.100 159 M CB -0.528 31.821 32.600 -0.417 0.000 1.351 159 M HN 0.395 nan 8.290 nan 0.000 0.404 160 R N -0.730 119.331 120.500 -0.733 0.000 2.285 160 R HA -0.010 4.327 4.340 -0.004 0.000 0.213 160 R C 1.069 177.149 176.300 -0.366 0.000 1.068 160 R CA 1.508 57.227 56.100 -0.634 0.000 1.004 160 R CB -0.291 29.300 30.300 -1.181 0.000 0.873 160 R HN 0.137 nan 8.270 nan 0.000 0.467 161 S N -0.304 115.149 115.700 -0.413 0.000 2.666 161 S HA 0.347 4.815 4.470 -0.004 0.000 0.239 161 S C 0.276 174.684 174.600 -0.320 0.000 1.031 161 S CA -0.132 57.896 58.200 -0.287 0.000 1.015 161 S CB 1.121 64.189 63.200 -0.220 0.000 0.981 161 S HN 0.506 nan 8.310 nan 0.000 0.547 162 A N 1.952 124.455 122.820 -0.529 0.000 2.462 162 A HA 0.471 4.789 4.320 -0.004 0.000 0.243 162 A C 0.066 177.479 177.584 -0.286 0.000 1.076 162 A CA 0.280 52.006 52.037 -0.519 0.000 0.773 162 A CB 0.240 18.689 19.000 -0.917 0.000 1.010 162 A HN 0.414 nan 8.150 nan 0.000 0.493 163 E N 1.616 121.709 120.200 -0.179 0.000 2.308 163 E HA 0.438 4.786 4.350 -0.004 0.000 0.275 163 E C -2.340 174.215 176.600 -0.074 0.000 0.890 163 E CA -1.524 54.811 56.400 -0.109 0.000 0.754 163 E CB 1.386 31.039 29.700 -0.077 0.000 1.207 163 E HN 0.750 nan 8.360 nan 0.000 0.426 164 P HA 0.013 nan 4.420 nan 0.000 0.271 164 P C -0.106 177.139 177.300 -0.091 0.000 1.244 164 P CA -0.472 62.590 63.100 -0.063 0.000 0.793 164 P CB 0.623 32.292 31.700 -0.051 0.000 0.984 165 S N -0.578 115.082 115.700 -0.067 0.000 2.558 165 S HA 0.022 4.490 4.470 -0.004 0.000 0.293 165 S C 1.139 175.659 174.600 -0.133 0.000 1.292 165 S CA -0.238 57.921 58.200 -0.069 0.000 1.063 165 S CB -0.158 63.073 63.200 0.051 0.000 0.831 165 S HN 0.343 nan 8.310 nan 0.000 0.499 166 V N 3.139 122.867 119.914 -0.310 0.000 3.647 166 V HA 0.439 4.557 4.120 -0.004 0.000 0.279 166 V C 0.100 176.066 176.094 -0.213 0.000 1.314 166 V CA -0.179 61.972 62.300 -0.250 0.000 1.125 166 V CB -1.095 30.509 31.823 -0.365 0.000 0.907 166 V HN 0.608 nan 8.190 nan 0.000 0.434 167 F N 1.681 121.691 119.950 0.100 0.000 2.379 167 F HA 0.713 5.238 4.527 -0.004 0.000 0.332 167 F C 0.316 176.182 175.800 0.110 0.000 1.096 167 F CA -0.756 57.334 58.000 0.151 0.000 1.105 167 F CB 1.582 40.656 39.000 0.122 0.000 1.189 167 F HN 0.038 nan 8.300 nan 0.000 0.515 168 V N 0.361 120.480 119.914 0.342 0.000 2.960 168 V HA 0.589 4.707 4.120 -0.004 0.000 0.315 168 V C 0.492 176.701 176.094 0.192 0.000 1.087 168 V CA -1.114 61.292 62.300 0.176 0.000 0.982 168 V CB 2.129 33.984 31.823 0.053 0.000 1.039 168 V HN 0.785 nan 8.190 nan 0.000 0.437 169 R N 0.768 121.341 120.500 0.122 0.000 2.127 169 R HA 0.186 4.524 4.340 -0.004 0.000 0.217 169 R C 0.663 177.047 176.300 0.139 0.000 1.074 169 R CA 1.307 57.479 56.100 0.120 0.000 0.991 169 R CB 0.012 30.358 30.300 0.077 0.000 0.895 169 R HN 0.973 nan 8.270 nan 0.000 0.450 170 T N -4.469 110.160 114.554 0.125 0.000 2.883 170 T HA 0.230 4.578 4.350 -0.004 0.000 0.296 170 T C 0.829 175.625 174.700 0.160 0.000 1.117 170 T CA -0.832 61.356 62.100 0.147 0.000 1.006 170 T CB 2.083 71.008 68.868 0.095 0.000 1.191 170 T HN -0.214 nan 8.240 nan 0.000 0.508 171 T N 1.306 115.993 114.554 0.222 0.000 2.720 171 T HA -0.068 4.280 4.350 -0.004 0.000 0.268 171 T C 2.391 177.166 174.700 0.125 0.000 1.037 171 T CA 1.820 64.079 62.100 0.265 0.000 1.144 171 T CB -0.868 68.177 68.868 0.294 0.000 0.864 171 T HN 0.854 nan 8.240 nan 0.000 0.444 172 A N 1.263 124.140 122.820 0.096 0.000 1.940 172 A HA -0.195 4.122 4.320 -0.004 0.000 0.219 172 A C 2.201 179.777 177.584 -0.014 0.000 1.176 172 A CA 2.087 54.155 52.037 0.051 0.000 0.631 172 A CB -0.647 18.384 19.000 0.051 0.000 0.814 172 A HN 0.650 nan 8.150 nan 0.000 0.446 173 E N -0.656 119.524 120.200 -0.035 0.000 2.077 173 E HA -0.109 4.239 4.350 -0.004 0.000 0.193 173 E C 2.071 178.547 176.600 -0.207 0.000 0.989 173 E CA 1.017 57.365 56.400 -0.087 0.000 0.800 173 E CB -0.420 29.248 29.700 -0.055 0.000 0.746 173 E HN 0.516 nan 8.360 nan 0.000 0.452 174 G N 0.395 108.970 108.800 -0.374 0.000 2.402 174 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.216 174 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.216 174 G C 1.635 176.257 174.900 -0.463 0.000 1.162 174 G CA 0.863 45.447 45.100 -0.860 0.000 0.777 174 G HN 0.227 nan 8.290 nan 0.000 0.539 175 V N 1.462 121.252 119.914 -0.206 0.000 2.358 175 V HA -0.091 4.027 4.120 -0.004 0.000 0.246 175 V C 3.288 179.382 176.094 -0.000 0.000 1.047 175 V CA 1.900 64.202 62.300 0.004 0.000 1.035 175 V CB -0.730 31.138 31.823 0.074 0.000 0.658 175 V HN 0.462 nan 8.190 nan 0.000 0.452 176 A N 0.055 122.850 122.820 -0.041 0.000 1.930 176 A HA -0.236 4.082 4.320 -0.004 0.000 0.217 176 A C 2.394 179.947 177.584 -0.052 0.000 1.175 176 A CA 1.963 53.979 52.037 -0.034 0.000 0.627 176 A CB -0.527 18.448 19.000 -0.042 0.000 0.815 176 A HN 0.485 nan 8.150 nan 0.000 0.443 177 R N -0.453 119.976 120.500 -0.118 0.000 2.081 177 R HA -0.081 4.257 4.340 -0.004 0.000 0.235 177 R C 1.919 178.211 176.300 -0.012 0.000 1.131 177 R CA 1.637 57.623 56.100 -0.189 0.000 0.960 177 R CB -0.397 29.593 30.300 -0.517 0.000 0.856 177 R HN 0.289 nan 8.270 nan 0.000 0.436 178 V N 0.996 120.995 119.914 0.143 0.000 2.261 178 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 178 V C 2.372 178.542 176.094 0.126 0.000 1.047 178 V CA 2.114 64.562 62.300 0.247 0.000 1.015 178 V CB -0.499 31.463 31.823 0.232 0.000 0.642 178 V HN 0.390 nan 8.190 nan 0.000 0.446 179 R N 0.725 121.271 120.500 0.076 0.000 2.120 179 R HA -0.178 4.160 4.340 -0.004 0.000 0.234 179 R C 2.050 178.371 176.300 0.035 0.000 1.123 179 R CA 1.666 57.796 56.100 0.051 0.000 0.975 179 R CB -0.240 30.081 30.300 0.036 0.000 0.866 179 R HN 0.669 nan 8.270 nan 0.000 0.446 180 K N -0.869 119.542 120.400 0.019 0.000 2.387 180 K HA 0.200 4.518 4.320 -0.004 0.000 0.198 180 K C 0.746 177.354 176.600 0.013 0.000 1.022 180 K CA 0.427 56.718 56.287 0.007 0.000 1.128 180 K CB 0.826 33.317 32.500 -0.015 0.000 0.853 180 K HN -0.202 nan 8.250 nan 0.000 0.523 181 S N 1.413 117.136 115.700 0.039 0.000 2.572 181 S HA 0.156 4.624 4.470 -0.004 0.000 0.228 181 S C -0.422 174.215 174.600 0.061 0.000 0.963 181 S CA -0.558 57.674 58.200 0.053 0.000 0.939 181 S CB -0.145 63.115 63.200 0.100 0.000 0.804 181 S HN 0.401 nan 8.310 nan 0.000 0.480 182 K N 0.414 120.844 120.400 0.050 0.000 3.088 182 K HA -0.239 4.079 4.320 -0.004 0.000 0.273 182 K C 0.839 177.469 176.600 0.050 0.000 1.111 182 K CA 0.414 56.727 56.287 0.043 0.000 0.803 182 K CB -2.136 30.384 32.500 0.032 0.000 1.226 182 K HN 0.622 nan 8.250 nan 0.000 0.485 183 G N -0.144 108.697 108.800 0.068 0.000 2.176 183 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.232 183 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.232 183 G C 0.487 175.433 174.900 0.078 0.000 0.986 183 G CA 0.288 45.428 45.100 0.066 0.000 0.643 183 G HN 0.148 nan 8.290 nan 0.000 0.522 184 K N -0.520 119.939 120.400 0.099 0.000 2.417 184 K HA 0.316 4.634 4.320 -0.004 0.000 0.196 184 K C -0.210 176.506 176.600 0.192 0.000 1.023 184 K CA -0.123 56.232 56.287 0.113 0.000 1.122 184 K CB 0.202 32.756 32.500 0.091 0.000 0.850 184 K HN 0.588 nan 8.250 nan 0.000 0.521 185 Y N 0.015 120.353 120.300 0.063 0.000 2.433 185 Y HA 0.478 5.026 4.550 -0.003 0.000 0.337 185 Y C -1.564 174.406 175.900 0.117 0.000 1.026 185 Y CA -1.296 56.857 58.100 0.089 0.000 1.037 185 Y CB 1.582 40.077 38.460 0.059 0.000 1.245 185 Y HN -0.026 nan 8.280 nan 0.000 0.443 186 A N 5.017 127.592 122.820 -0.408 0.000 2.365 186 A HA 0.647 4.964 4.320 -0.004 0.000 0.318 186 A C -2.436 174.918 177.584 -0.384 0.000 1.091 186 A CA -0.578 51.327 52.037 -0.220 0.000 0.763 186 A CB 0.891 19.825 19.000 -0.109 0.000 1.248 186 A HN 0.684 nan 8.150 nan 0.000 0.442 187 Y N 1.850 122.019 120.300 -0.219 0.000 2.352 187 Y HA 0.611 5.159 4.550 -0.003 0.000 0.339 187 Y C -0.941 174.962 175.900 0.005 0.000 0.992 187 Y CA -1.245 56.804 58.100 -0.086 0.000 1.100 187 Y CB 1.393 39.938 38.460 0.142 0.000 1.192 187 Y HN 0.549 nan 8.280 nan 0.000 0.458 188 L N 8.235 129.229 121.223 -0.382 0.000 2.255 188 L HA 0.511 4.849 4.340 -0.004 0.000 0.289 188 L C -0.520 176.031 176.870 -0.532 0.000 1.046 188 L CA -0.284 54.377 54.840 -0.298 0.000 0.816 188 L CB 0.321 42.330 42.059 -0.084 0.000 1.197 188 L HN 0.656 nan 8.230 nan 0.000 0.427 189 L N -0.163 120.835 121.223 -0.374 0.000 2.510 189 L HA 0.658 4.996 4.340 -0.004 0.000 0.252 189 L C -0.803 176.001 176.870 -0.110 0.000 1.091 189 L CA -1.115 53.553 54.840 -0.285 0.000 0.888 189 L CB 1.810 43.706 42.059 -0.272 0.000 1.507 189 L HN 0.281 nan 8.230 nan 0.000 0.407 190 E N 0.649 120.823 120.200 -0.042 0.000 2.360 190 E HA 0.093 4.440 4.350 -0.004 0.000 0.269 190 E C 0.955 177.585 176.600 0.049 0.000 1.022 190 E CA 0.438 56.828 56.400 -0.017 0.000 0.887 190 E CB 1.445 31.163 29.700 0.030 0.000 0.990 190 E HN 0.745 nan 8.360 nan 0.000 0.426 191 S N 1.975 117.676 115.700 0.002 0.000 2.380 191 S HA -0.306 4.162 4.470 -0.004 0.000 0.229 191 S C 1.963 176.656 174.600 0.154 0.000 1.043 191 S CA 2.071 60.298 58.200 0.046 0.000 1.038 191 S CB -0.988 62.201 63.200 -0.018 0.000 0.872 191 S HN 0.741 nan 8.310 nan 0.000 0.456 192 T N 0.643 115.305 114.554 0.181 0.000 2.652 192 T HA -0.117 4.231 4.350 -0.004 0.000 0.267 192 T C 1.771 176.817 174.700 0.578 0.000 1.039 192 T CA 1.755 64.086 62.100 0.384 0.000 1.153 192 T CB -0.667 68.474 68.868 0.456 0.000 0.863 192 T HN 0.327 nan 8.240 nan 0.000 0.428 193 M N 1.797 121.662 119.600 0.442 0.000 2.175 193 M HA 0.109 4.587 4.480 -0.004 0.000 0.264 193 M C 2.219 178.715 176.300 0.326 0.000 1.063 193 M CA 1.288 56.814 55.300 0.377 0.000 1.119 193 M CB -0.991 31.803 32.600 0.323 0.000 1.377 193 M HN 0.424 nan 8.290 nan 0.000 0.415 194 N N 0.008 118.866 118.700 0.263 0.000 2.084 194 N HA -0.194 4.544 4.740 -0.004 0.000 0.190 194 N C 1.536 177.181 175.510 0.226 0.000 1.030 194 N CA 1.340 54.516 53.050 0.210 0.000 0.849 194 N CB 0.097 38.670 38.487 0.144 0.000 1.012 194 N HN 0.426 nan 8.380 nan 0.000 0.423 195 E N -0.625 119.749 120.200 0.291 0.000 2.110 195 E HA -0.236 4.111 4.350 -0.004 0.000 0.193 195 E C 1.581 178.383 176.600 0.336 0.000 0.988 195 E CA 0.935 57.538 56.400 0.338 0.000 0.804 195 E CB -0.164 29.792 29.700 0.426 0.000 0.745 195 E HN 0.485 nan 8.360 nan 0.000 0.458 196 Y N 1.488 121.893 120.300 0.176 0.000 2.114 196 Y HA -0.225 4.323 4.550 -0.004 0.000 0.284 196 Y C 1.985 177.837 175.900 -0.081 0.000 1.143 196 Y CA 1.354 59.340 58.100 -0.190 0.000 1.135 196 Y CB -0.103 38.039 38.460 -0.531 0.000 0.980 196 Y HN -0.040 nan 8.280 nan 0.000 0.499 197 I N 0.745 121.301 120.570 -0.024 0.000 2.286 197 I HA -0.290 3.877 4.170 -0.004 0.000 0.248 197 I C 2.353 178.425 176.117 -0.075 0.000 1.115 197 I CA 1.899 63.157 61.300 -0.070 0.000 1.392 197 I CB -1.274 36.786 38.000 0.100 0.000 1.065 197 I HN 0.429 nan 8.210 nan 0.000 0.418 198 E N 0.606 120.810 120.200 0.006 0.000 2.333 198 E HA -0.218 4.130 4.350 -0.004 0.000 0.198 198 E C 1.378 177.976 176.600 -0.003 0.000 1.007 198 E CA 0.794 57.211 56.400 0.029 0.000 0.845 198 E CB 0.267 30.017 29.700 0.084 0.000 0.766 198 E HN 0.415 nan 8.360 nan 0.000 0.507 199 Q N 0.207 119.963 119.800 -0.074 0.000 2.247 199 Q HA 0.143 4.481 4.340 -0.004 0.000 0.204 199 Q C -0.303 175.591 176.000 -0.177 0.000 0.872 199 Q CA 0.165 55.919 55.803 -0.082 0.000 0.951 199 Q CB 0.751 29.462 28.738 -0.046 0.000 1.099 199 Q HN 0.050 nan 8.270 nan 0.000 0.501 200 R N 0.677 121.047 120.500 -0.216 0.000 2.711 200 R HA 0.414 4.752 4.340 -0.004 0.000 0.284 200 R C 0.085 176.330 176.300 -0.091 0.000 0.968 200 R CA -0.648 55.332 56.100 -0.200 0.000 0.924 200 R CB 1.424 31.541 30.300 -0.304 0.000 1.162 200 R HN -0.035 nan 8.270 nan 0.000 0.465 201 K N 2.611 122.976 120.400 -0.059 0.000 2.469 201 K HA 0.051 4.369 4.320 -0.004 0.000 0.274 201 K C -1.381 175.208 176.600 -0.018 0.000 0.983 201 K CA -0.935 55.336 56.287 -0.026 0.000 0.974 201 K CB 0.407 32.899 32.500 -0.014 0.000 0.913 201 K HN 0.341 nan 8.250 nan 0.000 0.493 202 P HA 0.058 nan 4.420 nan 0.000 0.256 202 P C -0.634 176.668 177.300 0.003 0.000 1.335 202 P CA -0.000 63.101 63.100 0.001 0.000 0.808 202 P CB -0.425 31.279 31.700 0.008 0.000 1.305 203 c N 1.230 119.828 118.600 -0.003 0.000 4.167 203 c HA -0.121 4.447 4.570 -0.004 0.000 0.302 203 c C 1.125 175.224 174.090 0.015 0.000 1.384 203 c CA 1.016 57.346 56.329 0.003 0.000 2.041 203 c CB -3.084 39.428 42.510 0.004 0.000 1.303 203 c HN 0.525 nan 8.230 nan 0.000 0.718 204 D N -0.552 119.860 120.400 0.020 0.000 2.431 204 D HA 0.171 4.808 4.640 -0.004 0.000 0.213 204 D C 0.567 176.891 176.300 0.039 0.000 1.130 204 D CA 0.792 54.809 54.000 0.028 0.000 0.834 204 D CB 0.055 40.871 40.800 0.028 0.000 0.985 204 D HN 0.697 nan 8.370 nan 0.000 0.504 205 T N -1.657 112.923 114.554 0.044 0.000 2.930 205 T HA 0.739 5.087 4.350 -0.004 0.000 0.290 205 T C -0.009 174.725 174.700 0.058 0.000 1.052 205 T CA -0.963 61.173 62.100 0.060 0.000 1.017 205 T CB 2.269 71.184 68.868 0.079 0.000 1.137 205 T HN 0.228 nan 8.240 nan 0.000 0.511 206 M N -0.269 119.369 119.600 0.064 0.000 2.578 206 M HA 0.588 5.065 4.480 -0.004 0.000 0.276 206 M C -1.347 174.992 176.300 0.065 0.000 1.245 206 M CA -1.116 54.221 55.300 0.062 0.000 0.871 206 M CB 2.380 35.009 32.600 0.048 0.000 1.722 206 M HN 0.670 nan 8.290 nan 0.000 0.473 207 K N 2.321 122.762 120.400 0.068 0.000 2.258 207 K HA 0.621 4.939 4.320 -0.004 0.000 0.284 207 K C -1.184 175.440 176.600 0.040 0.000 1.051 207 K CA -0.582 55.741 56.287 0.060 0.000 0.923 207 K CB 1.043 33.587 32.500 0.073 0.000 1.046 207 K HN 0.682 nan 8.250 nan 0.000 0.474 208 V N 0.963 120.893 119.914 0.027 0.000 2.680 208 V HA 0.845 4.963 4.120 -0.004 0.000 0.309 208 V C 0.331 176.432 176.094 0.011 0.000 1.052 208 V CA -0.118 62.192 62.300 0.017 0.000 0.908 208 V CB 0.646 32.475 31.823 0.010 0.000 1.001 208 V HN 1.096 nan 8.190 nan 0.000 0.431 209 G N 2.282 111.088 108.800 0.010 0.000 2.782 209 G HA2 0.314 4.271 3.960 -0.004 0.000 0.228 209 G HA3 0.314 4.271 3.960 -0.004 0.000 0.228 209 G C 0.180 175.084 174.900 0.008 0.000 1.372 209 G CA -0.063 45.043 45.100 0.010 0.000 0.862 209 G HN 1.910 nan 8.290 nan 0.000 0.547 210 G N -0.673 108.133 108.800 0.009 0.000 2.557 210 G HA2 0.537 4.495 3.960 -0.004 0.000 0.292 210 G HA3 0.537 4.495 3.960 -0.004 0.000 0.292 210 G C 0.055 174.949 174.900 -0.010 0.000 1.237 210 G CA -0.167 44.933 45.100 -0.000 0.000 0.978 210 G HN 0.815 nan 8.290 nan 0.000 0.498 211 N N -0.847 117.833 118.700 -0.035 0.000 2.525 211 N HA 0.147 4.885 4.740 -0.004 0.000 0.271 211 N C 1.143 176.608 175.510 -0.075 0.000 1.194 211 N CA -0.570 52.433 53.050 -0.077 0.000 0.964 211 N CB 1.633 40.054 38.487 -0.110 0.000 1.126 211 N HN 0.154 nan 8.380 nan 0.000 0.452 212 L N 0.518 121.647 121.223 -0.156 0.000 2.240 212 L HA 0.028 4.366 4.340 -0.004 0.000 0.211 212 L C 0.724 177.453 176.870 -0.236 0.000 1.106 212 L CA 1.234 55.971 54.840 -0.172 0.000 0.793 212 L CB -0.461 41.316 42.059 -0.470 0.000 0.927 212 L HN 0.675 nan 8.230 nan 0.000 0.446 213 D N -3.715 116.474 120.400 -0.352 0.000 2.812 213 D HA 0.426 5.064 4.640 -0.004 0.000 0.318 213 D C -0.877 175.283 176.300 -0.234 0.000 1.234 213 D CA -0.717 53.107 54.000 -0.292 0.000 0.989 213 D CB 1.173 41.672 40.800 -0.502 0.000 1.442 213 D HN -0.245 nan 8.370 nan 0.000 0.537 214 S N -1.022 114.562 115.700 -0.193 0.000 2.614 214 S HA 0.703 5.171 4.470 -0.004 0.000 0.288 214 S C -0.737 173.748 174.600 -0.192 0.000 1.137 214 S CA -0.937 57.155 58.200 -0.180 0.000 0.992 214 S CB 1.561 64.685 63.200 -0.126 0.000 1.026 214 S HN 0.717 nan 8.310 nan 0.000 0.486 215 K N 0.683 120.941 120.400 -0.236 0.000 2.644 215 K HA 0.785 5.103 4.320 -0.004 0.000 0.284 215 K C -0.663 175.742 176.600 -0.325 0.000 1.023 215 K CA -1.236 54.901 56.287 -0.250 0.000 0.809 215 K CB 0.769 33.121 32.500 -0.247 0.000 1.504 215 K HN 0.669 nan 8.250 nan 0.000 0.365 216 G N -0.396 108.197 108.800 -0.345 0.000 2.725 216 G HA2 0.608 4.566 3.960 -0.004 0.000 0.288 216 G HA3 0.608 4.566 3.960 -0.004 0.000 0.288 216 G C -1.950 172.698 174.900 -0.419 0.000 1.399 216 G CA -0.606 44.230 45.100 -0.439 0.000 0.859 216 G HN 0.284 nan 8.290 nan 0.000 0.479 217 Y N -0.510 119.485 120.300 -0.508 0.000 2.361 217 Y HA 0.714 5.262 4.550 -0.003 0.000 0.332 217 Y C 0.842 176.400 175.900 -0.571 0.000 1.101 217 Y CA -1.044 56.708 58.100 -0.580 0.000 1.137 217 Y CB 2.084 40.019 38.460 -0.875 0.000 1.207 217 Y HN 0.731 nan 8.280 nan 0.000 0.463 218 G N 2.034 110.868 108.800 0.055 0.000 2.619 218 G HA2 0.620 4.578 3.960 -0.004 0.000 0.296 218 G HA3 0.620 4.578 3.960 -0.004 0.000 0.296 218 G C -1.425 173.868 174.900 0.655 0.000 1.334 218 G CA -0.937 44.377 45.100 0.357 0.000 0.934 218 G HN 0.542 nan 8.290 nan 0.000 0.476 219 I N 1.506 122.404 120.570 0.545 0.000 2.396 219 I HA 0.408 4.576 4.170 -0.004 0.000 0.289 219 I C 0.809 177.032 176.117 0.176 0.000 1.056 219 I CA -0.291 61.198 61.300 0.315 0.000 1.365 219 I CB 1.390 39.495 38.000 0.176 0.000 1.407 219 I HN 0.511 nan 8.210 nan 0.000 0.509 220 A N 5.275 128.097 122.820 0.003 0.000 2.312 220 A HA 0.840 5.158 4.320 -0.004 0.000 0.328 220 A C -0.040 177.398 177.584 -0.244 0.000 1.158 220 A CA -0.355 51.490 52.037 -0.320 0.000 0.821 220 A CB 1.010 19.629 19.000 -0.635 0.000 1.170 220 A HN 0.730 nan 8.150 nan 0.000 0.490 221 T N -0.506 113.878 114.554 -0.284 0.000 2.896 221 T HA 0.710 5.057 4.350 -0.004 0.000 0.297 221 T C -3.214 171.340 174.700 -0.244 0.000 1.108 221 T CA -2.018 59.953 62.100 -0.214 0.000 1.004 221 T CB 1.439 70.217 68.868 -0.149 0.000 1.159 221 T HN 0.302 nan 8.240 nan 0.000 0.499 222 P HA 0.271 nan 4.420 nan 0.000 0.268 222 P C -0.403 176.792 177.300 -0.175 0.000 1.205 222 P CA -0.457 62.521 63.100 -0.203 0.000 0.771 222 P CB 0.342 31.945 31.700 -0.162 0.000 0.858 223 K N 2.863 123.154 120.400 -0.182 0.000 2.504 223 K HA 0.125 4.442 4.320 -0.004 0.000 0.278 223 K C 1.417 177.956 176.600 -0.102 0.000 1.025 223 K CA 1.737 57.941 56.287 -0.139 0.000 1.093 223 K CB -1.274 31.145 32.500 -0.134 0.000 0.873 223 K HN 0.730 nan 8.250 nan 0.000 0.483 224 G N 2.308 111.059 108.800 -0.081 0.000 2.168 224 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.263 224 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.263 224 G C 0.224 175.087 174.900 -0.062 0.000 0.977 224 G CA 0.652 45.715 45.100 -0.061 0.000 0.659 224 G HN 0.882 nan 8.290 nan 0.000 0.533 225 S N 0.128 115.781 115.700 -0.079 0.000 2.563 225 S HA 0.404 4.872 4.470 -0.004 0.000 0.284 225 S C 2.014 176.576 174.600 -0.062 0.000 1.331 225 S CA 1.009 59.161 58.200 -0.080 0.000 1.047 225 S CB 0.949 64.086 63.200 -0.104 0.000 0.859 225 S HN 1.666 nan 8.310 nan 0.000 0.514 226 S N 4.316 119.981 115.700 -0.059 0.000 2.481 226 S HA 0.008 4.476 4.470 -0.004 0.000 0.231 226 S C 1.651 176.229 174.600 -0.037 0.000 0.996 226 S CA 0.593 58.769 58.200 -0.041 0.000 0.942 226 S CB -0.522 62.656 63.200 -0.036 0.000 0.768 226 S HN 0.729 nan 8.310 nan 0.000 0.520 227 L N 0.985 122.170 121.223 -0.063 0.000 2.179 227 L HA 0.158 4.496 4.340 -0.004 0.000 0.208 227 L C 2.941 179.803 176.870 -0.014 0.000 1.096 227 L CA 0.679 55.487 54.840 -0.053 0.000 0.779 227 L CB -1.190 40.786 42.059 -0.137 0.000 0.922 227 L HN 0.513 nan 8.230 nan 0.000 0.443 228 G N 0.585 109.368 108.800 -0.030 0.000 2.574 228 G HA2 -0.419 3.539 3.960 -0.004 0.000 0.220 228 G HA3 -0.419 3.539 3.960 -0.004 0.000 0.220 228 G C 1.376 176.285 174.900 0.015 0.000 1.173 228 G CA 1.397 46.490 45.100 -0.012 0.000 0.772 228 G HN 0.451 nan 8.290 nan 0.000 0.585 229 N N 1.063 119.772 118.700 0.015 0.000 2.084 229 N HA -0.082 4.655 4.740 -0.004 0.000 0.190 229 N C 2.585 178.118 175.510 0.038 0.000 1.030 229 N CA 1.460 54.525 53.050 0.024 0.000 0.849 229 N CB -0.226 38.273 38.487 0.019 0.000 1.012 229 N HN 0.279 nan 8.380 nan 0.000 0.423 230 A N 0.913 123.762 122.820 0.049 0.000 1.902 230 A HA -0.046 4.272 4.320 -0.004 0.000 0.217 230 A C 2.498 180.127 177.584 0.076 0.000 1.181 230 A CA 1.179 53.257 52.037 0.067 0.000 0.623 230 A CB -0.757 18.298 19.000 0.092 0.000 0.818 230 A HN 0.216 nan 8.150 nan 0.000 0.443 231 V N 0.828 120.794 119.914 0.087 0.000 2.343 231 V HA -0.272 3.846 4.120 -0.004 0.000 0.247 231 V C 2.456 178.590 176.094 0.066 0.000 1.051 231 V CA 2.371 64.725 62.300 0.089 0.000 1.036 231 V CB -1.084 30.793 31.823 0.090 0.000 0.654 231 V HN 0.772 nan 8.190 nan 0.000 0.451 232 N N 0.347 119.084 118.700 0.062 0.000 2.084 232 N HA -0.154 4.584 4.740 -0.004 0.000 0.190 232 N C 1.683 177.222 175.510 0.048 0.000 1.030 232 N CA 1.727 54.815 53.050 0.063 0.000 0.849 232 N CB -0.323 38.198 38.487 0.055 0.000 1.012 232 N HN 0.436 nan 8.380 nan 0.000 0.423 233 L N -0.338 120.908 121.223 0.038 0.000 2.083 233 L HA -0.084 4.253 4.340 -0.004 0.000 0.209 233 L C 2.423 179.299 176.870 0.010 0.000 1.083 233 L CA 1.151 56.007 54.840 0.027 0.000 0.752 233 L CB -0.632 41.445 42.059 0.029 0.000 0.899 233 L HN 0.261 nan 8.230 nan 0.000 0.433 234 A N -0.270 122.555 122.820 0.008 0.000 1.930 234 A HA -0.120 4.197 4.320 -0.004 0.000 0.217 234 A C 2.342 179.884 177.584 -0.069 0.000 1.175 234 A CA 1.516 53.526 52.037 -0.046 0.000 0.627 234 A CB -0.702 18.281 19.000 -0.028 0.000 0.815 234 A HN 0.181 nan 8.150 nan 0.000 0.443 235 V N 0.264 120.174 119.914 -0.006 0.000 2.295 235 V HA -0.272 3.846 4.120 -0.004 0.000 0.246 235 V C 2.574 178.682 176.094 0.023 0.000 1.049 235 V CA 1.984 64.301 62.300 0.029 0.000 1.024 235 V CB -0.804 31.087 31.823 0.112 0.000 0.648 235 V HN 0.571 nan 8.190 nan 0.000 0.447 236 L N -0.223 121.013 121.223 0.021 0.000 2.017 236 L HA -0.232 4.106 4.340 -0.004 0.000 0.208 236 L C 2.614 179.479 176.870 -0.008 0.000 1.073 236 L CA 2.125 56.974 54.840 0.015 0.000 0.745 236 L CB -0.659 41.410 42.059 0.017 0.000 0.894 236 L HN 0.330 nan 8.230 nan 0.000 0.432 237 K N 0.716 121.097 120.400 -0.032 0.000 2.026 237 K HA -0.185 4.133 4.320 -0.004 0.000 0.208 237 K C 2.166 178.717 176.600 -0.083 0.000 1.048 237 K CA 1.375 57.630 56.287 -0.053 0.000 0.929 237 K CB -0.125 32.332 32.500 -0.071 0.000 0.713 237 K HN 0.206 nan 8.250 nan 0.000 0.439 238 L N 1.116 122.258 121.223 -0.135 0.000 2.131 238 L HA -0.201 4.137 4.340 -0.004 0.000 0.210 238 L C 2.369 179.214 176.870 -0.041 0.000 1.092 238 L CA 1.152 55.912 54.840 -0.133 0.000 0.759 238 L CB -0.570 41.384 42.059 -0.175 0.000 0.903 238 L HN 0.364 nan 8.230 nan 0.000 0.435 239 N N 0.455 119.151 118.700 -0.006 0.000 2.135 239 N HA -0.189 4.549 4.740 -0.004 0.000 0.186 239 N C 1.725 177.243 175.510 0.014 0.000 1.027 239 N CA 1.407 54.473 53.050 0.027 0.000 0.849 239 N CB 0.063 38.577 38.487 0.045 0.000 1.002 239 N HN 0.271 nan 8.380 nan 0.000 0.425 240 E N -0.727 119.474 120.200 0.003 0.000 2.204 240 E HA -0.099 4.249 4.350 -0.004 0.000 0.194 240 E C 0.952 177.554 176.600 0.002 0.000 0.989 240 E CA 0.653 57.054 56.400 0.003 0.000 0.824 240 E CB 0.060 29.761 29.700 0.001 0.000 0.756 240 E HN 0.366 nan 8.360 nan 0.000 0.477 241 Q N -0.624 119.173 119.800 -0.005 0.000 2.322 241 Q HA 0.075 4.413 4.340 -0.004 0.000 0.203 241 Q C 1.037 177.042 176.000 0.008 0.000 0.923 241 Q CA 0.652 56.455 55.803 0.000 0.000 0.949 241 Q CB 0.759 29.493 28.738 -0.006 0.000 1.039 241 Q HN 0.421 nan 8.270 nan 0.000 0.496 242 G N 1.040 109.847 108.800 0.013 0.000 2.189 242 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.267 242 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.267 242 G C 0.772 175.691 174.900 0.031 0.000 0.975 242 G CA 0.676 45.791 45.100 0.024 0.000 0.644 242 G HN 0.450 nan 8.290 nan 0.000 0.537 243 L N 0.406 121.640 121.223 0.017 0.000 2.017 243 L HA 0.128 4.466 4.340 -0.004 0.000 0.208 243 L C 2.807 179.702 176.870 0.041 0.000 1.073 243 L CA 2.607 57.455 54.840 0.014 0.000 0.745 243 L CB -0.378 41.666 42.059 -0.024 0.000 0.894 243 L HN 0.388 nan 8.230 nan 0.000 0.432 244 L N -0.635 120.627 121.223 0.065 0.000 2.079 244 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 244 L C 2.225 179.208 176.870 0.188 0.000 1.081 244 L CA 1.378 56.310 54.840 0.153 0.000 0.752 244 L CB -1.058 41.121 42.059 0.201 0.000 0.896 244 L HN 0.335 nan 8.230 nan 0.000 0.433 245 D N 0.269 120.741 120.400 0.121 0.000 2.178 245 D HA -0.133 4.505 4.640 -0.004 0.000 0.202 245 D C 2.185 178.562 176.300 0.129 0.000 0.974 245 D CA 1.033 55.099 54.000 0.109 0.000 0.841 245 D CB 0.033 40.873 40.800 0.067 0.000 0.953 245 D HN 0.307 nan 8.370 nan 0.000 0.478 246 K N 0.333 120.798 120.400 0.109 0.000 2.097 246 K HA -0.011 4.306 4.320 -0.004 0.000 0.205 246 K C 2.295 178.983 176.600 0.147 0.000 1.050 246 K CA 0.480 56.828 56.287 0.102 0.000 0.938 246 K CB -0.001 32.537 32.500 0.064 0.000 0.718 246 K HN 0.119 nan 8.250 nan 0.000 0.442 247 L N 0.756 122.091 121.223 0.187 0.000 2.093 247 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 247 L C 2.445 179.668 176.870 0.588 0.000 1.085 247 L CA 0.807 55.832 54.840 0.310 0.000 0.755 247 L CB -0.383 41.704 42.059 0.048 0.000 0.904 247 L HN 0.063 nan 8.230 nan 0.000 0.435 248 K N 0.966 121.658 120.400 0.486 0.000 2.002 248 K HA -0.161 4.157 4.320 -0.004 0.000 0.209 248 K C 1.817 178.611 176.600 0.323 0.000 1.048 248 K CA 1.641 58.074 56.287 0.243 0.000 0.930 248 K CB -0.432 32.064 32.500 -0.007 0.000 0.714 248 K HN 0.191 nan 8.250 nan 0.000 0.438 249 N N 0.989 119.867 118.700 0.296 0.000 2.120 249 N HA -0.164 4.574 4.740 -0.004 0.000 0.188 249 N C 1.650 177.307 175.510 0.245 0.000 1.024 249 N CA 1.220 54.471 53.050 0.335 0.000 0.852 249 N CB -0.231 38.398 38.487 0.236 0.000 1.003 249 N HN 0.381 nan 8.380 nan 0.000 0.424 250 K N -0.031 120.457 120.400 0.147 0.000 2.026 250 K HA -0.141 4.177 4.320 -0.004 0.000 0.208 250 K C 1.598 178.097 176.600 -0.168 0.000 1.048 250 K CA 1.344 57.576 56.287 -0.092 0.000 0.929 250 K CB -0.189 32.146 32.500 -0.275 0.000 0.713 250 K HN 0.183 nan 8.250 nan 0.000 0.439 251 W N -0.895 120.591 121.300 0.310 0.000 2.863 251 W HA 0.065 4.723 4.660 -0.004 0.000 0.258 251 W C 1.901 178.519 176.519 0.166 0.000 1.298 251 W CA -0.480 57.003 57.345 0.230 0.000 1.451 251 W CB 0.081 29.669 29.460 0.214 0.000 1.107 251 W HN 0.198 nan 8.180 nan 0.000 0.641 252 W N -2.064 119.258 121.300 0.036 0.000 2.846 252 W HA -0.041 4.617 4.660 -0.003 0.000 0.273 252 W C 1.676 177.967 176.519 -0.379 0.000 1.081 252 W CA 0.707 57.888 57.345 -0.275 0.000 1.692 252 W CB -0.836 28.028 29.460 -0.994 0.000 1.106 252 W HN -0.144 nan 8.180 nan 0.000 0.577 253 Y N 0.705 121.238 120.300 0.389 0.000 2.343 253 Y HA -0.037 4.511 4.550 -0.004 0.000 0.294 253 Y C 2.108 178.076 175.900 0.114 0.000 1.122 253 Y CA 0.429 58.652 58.100 0.205 0.000 1.173 253 Y CB -1.234 37.328 38.460 0.171 0.000 1.077 253 Y HN -0.190 nan 8.280 nan 0.000 0.542 254 D N 0.789 121.310 120.400 0.202 0.000 2.133 254 D HA -0.147 4.491 4.640 -0.004 0.000 0.195 254 D C 0.882 177.211 176.300 0.048 0.000 0.997 254 D CA 1.532 55.587 54.000 0.092 0.000 0.840 254 D CB -0.178 40.635 40.800 0.021 0.000 0.947 254 D HN 0.295 nan 8.370 nan 0.000 0.452 255 K N 0.731 121.150 120.400 0.031 0.000 2.699 255 K HA 0.291 4.609 4.320 -0.004 0.000 0.210 255 K C 0.562 177.174 176.600 0.021 0.000 1.076 255 K CA -0.274 56.022 56.287 0.015 0.000 1.109 255 K CB 1.210 33.702 32.500 -0.014 0.000 0.862 255 K HN -0.036 nan 8.250 nan 0.000 0.470 256 G N 0.934 109.759 108.800 0.041 0.000 2.544 256 G HA2 -0.026 3.932 3.960 -0.004 0.000 0.242 256 G HA3 -0.026 3.932 3.960 -0.004 0.000 0.242 256 G C 0.175 175.077 174.900 0.004 0.000 1.247 256 G CA -0.221 44.886 45.100 0.013 0.000 0.840 256 G HN 0.301 nan 8.290 nan 0.000 0.578 257 E N -0.310 119.874 120.200 -0.026 0.000 2.526 257 E HA 0.149 4.497 4.350 -0.004 0.000 0.208 257 E C 0.201 176.798 176.600 -0.005 0.000 0.997 257 E CA -0.330 56.061 56.400 -0.015 0.000 0.961 257 E CB 0.538 30.221 29.700 -0.028 0.000 1.030 257 E HN 0.377 nan 8.360 nan 0.000 0.483 258 c N 0.000 118.602 118.600 0.003 0.000 2.653 258 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 258 c CA 0.000 56.336 56.329 0.012 0.000 1.963 258 c CB 0.000 42.517 42.510 0.011 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568