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 2jfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGVFDSGV GGFSVLKSLL KARLFDEIIY YGDSARVPYG TKDPTTIKQF DATA SEQUENCE GLEALDFFKP HEIELLIVAC NTASALALEE MQKYSKIPIV GVIEPSILAI DATA SEQUENCE KRQVEDKNAP ILVLGTKATI QSNAYDNALK QQGYLNISHL ATSLFVPLIE DATA SEQUENCE ESILEGELLE TCMHYYFTPL EILPEVIILG CTHFPLIAQK IEGYFMGHFA DATA SEQUENCE LPTPPLLIHS GDAIVEYLQQ KYALKXXXXX FPKVEFHASG DVIWLERQAK DATA SEQUENCE EWLKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.421 176.300 0.202 0.000 1.140 1 M CA 0.000 55.411 55.300 0.185 0.000 0.988 1 M CB 0.000 32.732 32.600 0.220 0.000 1.302 2 K N 2.388 122.851 120.400 0.104 0.000 2.502 2 K HA 0.802 5.118 4.320 -0.005 0.000 0.254 2 K C -1.821 174.756 176.600 -0.038 0.000 0.947 2 K CA -0.475 55.844 56.287 0.054 0.000 0.834 2 K CB 1.432 33.963 32.500 0.051 0.000 1.112 2 K HN 0.655 nan 8.250 nan 0.000 0.427 3 I N -0.385 120.104 120.570 -0.135 0.000 3.108 3 I HA 0.760 4.927 4.170 -0.005 0.000 0.312 3 I C -0.338 175.664 176.117 -0.190 0.000 1.095 3 I CA -1.209 59.936 61.300 -0.258 0.000 1.000 3 I CB 2.281 39.936 38.000 -0.574 0.000 1.229 3 I HN 0.588 nan 8.210 nan 0.000 0.454 4 G N 1.796 110.421 108.800 -0.292 0.000 2.416 4 G HA2 0.610 4.567 3.960 -0.005 0.000 0.329 4 G HA3 0.610 4.567 3.960 -0.005 0.000 0.329 4 G C -1.280 173.461 174.900 -0.265 0.000 1.173 4 G CA -0.598 44.325 45.100 -0.296 0.000 0.929 4 G HN 0.473 nan 8.290 nan 0.000 0.475 5 V N 2.676 122.583 119.914 -0.011 0.000 2.378 5 V HA 0.477 4.594 4.120 -0.005 0.000 0.288 5 V C -0.934 175.153 176.094 -0.011 0.000 1.016 5 V CA -0.734 61.548 62.300 -0.029 0.000 0.840 5 V CB 1.050 32.908 31.823 0.059 0.000 0.994 5 V HN 0.659 nan 8.190 nan 0.000 0.431 6 F N 4.712 124.577 119.950 -0.141 0.000 2.492 6 F HA 0.853 5.377 4.527 -0.005 0.000 0.327 6 F C -0.440 175.214 175.800 -0.242 0.000 1.079 6 F CA -0.729 57.205 58.000 -0.111 0.000 0.967 6 F CB 1.784 40.855 39.000 0.118 0.000 1.169 6 F HN 0.623 nan 8.300 nan 0.000 0.472 7 D N 1.010 120.688 120.400 -1.202 0.000 2.653 7 D HA 0.219 4.856 4.640 -0.005 0.000 0.258 7 D C -0.070 175.539 176.300 -1.151 0.000 1.252 7 D CA 0.146 53.455 54.000 -1.152 0.000 0.777 7 D CB 1.659 42.077 40.800 -0.637 0.000 1.339 7 D HN 0.399 nan 8.370 nan 0.000 0.422 8 S N 0.068 115.144 115.700 -1.039 0.000 2.447 8 S HA 0.329 4.796 4.470 -0.005 0.000 0.233 8 S C 1.186 175.365 174.600 -0.701 0.000 1.006 8 S CA 1.169 58.694 58.200 -1.125 0.000 0.957 8 S CB 0.128 62.435 63.200 -1.488 0.000 0.773 8 S HN 0.661 nan 8.310 nan 0.000 0.507 9 G N 0.729 109.187 108.800 -0.569 0.000 3.218 9 G HA2 0.302 4.259 3.960 -0.005 0.000 0.143 9 G HA3 0.302 4.259 3.960 -0.005 0.000 0.143 9 G C 0.475 175.047 174.900 -0.547 0.000 1.220 9 G CA 0.095 44.928 45.100 -0.445 0.000 1.382 9 G HN 0.807 nan 8.290 nan 0.000 0.682 10 V N -0.081 119.421 119.914 -0.685 0.000 3.660 10 V HA 0.442 4.559 4.120 -0.005 0.000 0.276 10 V C 2.262 177.383 176.094 -1.622 0.000 1.317 10 V CA 1.661 63.144 62.300 -1.362 0.000 1.097 10 V CB 0.065 31.228 31.823 -1.100 0.000 0.863 10 V HN 0.909 nan 8.190 nan 0.000 0.438 11 G N 1.718 109.924 108.800 -0.990 0.000 2.442 11 G HA2 -0.141 3.815 3.960 -0.005 0.000 0.219 11 G HA3 -0.141 3.815 3.960 -0.005 0.000 0.219 11 G C 1.501 176.057 174.900 -0.574 0.000 1.141 11 G CA 0.861 45.434 45.100 -0.877 0.000 0.763 11 G HN 0.754 nan 8.290 nan 0.000 0.554 12 G N 0.180 108.724 108.800 -0.427 0.000 2.527 12 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.219 12 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.219 12 G C 1.480 176.444 174.900 0.107 0.000 1.117 12 G CA 0.261 45.303 45.100 -0.096 0.000 0.759 12 G HN 0.499 nan 8.290 nan 0.000 0.556 13 F N 1.665 121.467 119.950 -0.248 0.000 2.333 13 F HA -0.137 4.387 4.527 -0.006 0.000 0.300 13 F C 2.987 178.829 175.800 0.070 0.000 1.083 13 F CA 0.667 58.548 58.000 -0.198 0.000 1.395 13 F CB 0.122 38.869 39.000 -0.422 0.000 1.056 13 F HN 0.271 nan 8.300 nan 0.000 0.529 14 S N -0.468 115.416 115.700 0.308 0.000 2.428 14 S HA -0.098 4.369 4.470 -0.005 0.000 0.230 14 S C 1.764 176.560 174.600 0.326 0.000 1.014 14 S CA 0.938 59.358 58.200 0.366 0.000 0.957 14 S CB -0.814 62.578 63.200 0.319 0.000 0.784 14 S HN 0.164 nan 8.310 nan 0.000 0.499 15 V N 1.459 121.522 119.914 0.248 0.000 2.346 15 V HA 0.017 4.134 4.120 -0.005 0.000 0.244 15 V C 2.392 178.621 176.094 0.226 0.000 1.037 15 V CA 1.292 63.730 62.300 0.230 0.000 1.029 15 V CB -0.822 31.101 31.823 0.167 0.000 0.663 15 V HN 0.429 nan 8.190 nan 0.000 0.454 16 L N 0.596 121.970 121.223 0.253 0.000 2.079 16 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 16 L C 2.416 179.383 176.870 0.162 0.000 1.081 16 L CA 2.146 57.119 54.840 0.222 0.000 0.752 16 L CB -0.703 41.503 42.059 0.245 0.000 0.896 16 L HN 0.279 nan 8.230 nan 0.000 0.433 17 K N -1.251 119.253 120.400 0.172 0.000 2.026 17 K HA -0.148 4.169 4.320 -0.005 0.000 0.208 17 K C 2.051 178.713 176.600 0.103 0.000 1.048 17 K CA 1.648 58.013 56.287 0.129 0.000 0.929 17 K CB -0.097 32.498 32.500 0.159 0.000 0.713 17 K HN 0.376 nan 8.250 nan 0.000 0.439 18 S N 1.343 117.115 115.700 0.119 0.000 2.382 18 S HA -0.108 4.359 4.470 -0.005 0.000 0.228 18 S C 1.870 176.525 174.600 0.093 0.000 1.027 18 S CA 1.111 59.355 58.200 0.072 0.000 0.991 18 S CB -0.237 63.006 63.200 0.072 0.000 0.823 18 S HN 0.255 nan 8.310 nan 0.000 0.469 19 L N 0.918 122.225 121.223 0.140 0.000 2.083 19 L HA -0.098 4.239 4.340 -0.005 0.000 0.209 19 L C 2.200 179.154 176.870 0.140 0.000 1.083 19 L CA 1.063 56.011 54.840 0.179 0.000 0.752 19 L CB -0.511 41.673 42.059 0.209 0.000 0.899 19 L HN 0.306 nan 8.230 nan 0.000 0.433 20 L N -0.673 120.611 121.223 0.101 0.000 2.072 20 L HA -0.167 4.169 4.340 -0.005 0.000 0.205 20 L C 2.611 179.490 176.870 0.016 0.000 1.079 20 L CA 0.712 55.590 54.840 0.062 0.000 0.752 20 L CB -0.422 41.669 42.059 0.054 0.000 0.906 20 L HN 0.143 nan 8.230 nan 0.000 0.436 21 K N 1.052 121.462 120.400 0.017 0.000 2.113 21 K HA -0.168 4.149 4.320 -0.005 0.000 0.208 21 K C 1.884 178.459 176.600 -0.040 0.000 1.047 21 K CA 1.774 58.054 56.287 -0.013 0.000 0.928 21 K CB -0.268 32.229 32.500 -0.006 0.000 0.716 21 K HN 0.258 nan 8.250 nan 0.000 0.446 22 A N 0.165 122.971 122.820 -0.024 0.000 2.123 22 A HA 0.086 4.403 4.320 -0.005 0.000 0.214 22 A C 0.152 177.665 177.584 -0.119 0.000 1.152 22 A CA 0.759 52.764 52.037 -0.053 0.000 0.728 22 A CB -0.248 18.747 19.000 -0.010 0.000 0.814 22 A HN 0.443 nan 8.150 nan 0.000 0.464 23 R N -1.386 119.047 120.500 -0.112 0.000 3.525 23 R HA -0.181 4.155 4.340 -0.005 0.000 0.276 23 R C 0.421 176.629 176.300 -0.153 0.000 1.116 23 R CA 0.802 56.783 56.100 -0.199 0.000 0.745 23 R CB -2.647 27.328 30.300 -0.542 0.000 1.185 23 R HN 0.534 nan 8.270 nan 0.000 0.454 24 L N -0.789 120.361 121.223 -0.121 0.000 2.217 24 L HA 0.040 4.377 4.340 -0.005 0.000 0.211 24 L C 0.638 177.053 176.870 -0.759 0.000 1.107 24 L CA 1.302 55.878 54.840 -0.440 0.000 0.783 24 L CB -0.123 41.616 42.059 -0.533 0.000 0.919 24 L HN 0.062 nan 8.230 nan 0.000 0.442 25 F N -1.836 118.164 119.950 0.083 0.000 2.599 25 F HA 0.282 4.805 4.527 -0.006 0.000 0.311 25 F C 0.889 176.765 175.800 0.126 0.000 1.076 25 F CA -1.024 57.029 58.000 0.089 0.000 0.937 25 F CB 0.906 39.934 39.000 0.047 0.000 1.282 25 F HN -0.253 nan 8.300 nan 0.000 0.460 26 D N 0.008 120.580 120.400 0.286 0.000 2.213 26 D HA -0.005 4.632 4.640 -0.005 0.000 0.205 26 D C -0.129 176.269 176.300 0.164 0.000 0.961 26 D CA 1.196 55.315 54.000 0.198 0.000 0.853 26 D CB 0.538 41.405 40.800 0.112 0.000 0.967 26 D HN 0.539 nan 8.370 nan 0.000 0.496 27 E N 0.371 120.669 120.200 0.163 0.000 2.256 27 E HA 0.514 4.861 4.350 -0.005 0.000 0.268 27 E C -0.725 175.920 176.600 0.076 0.000 0.877 27 E CA -0.373 56.092 56.400 0.108 0.000 0.757 27 E CB 2.769 32.522 29.700 0.087 0.000 1.183 27 E HN -0.040 nan 8.360 nan 0.000 0.418 28 I N 3.708 124.307 120.570 0.050 0.000 2.499 28 I HA 0.323 4.490 4.170 -0.005 0.000 0.288 28 I C -0.667 175.474 176.117 0.039 0.000 1.048 28 I CA -0.866 60.443 61.300 0.015 0.000 1.062 28 I CB 1.687 39.696 38.000 0.016 0.000 1.238 28 I HN 0.343 nan 8.210 nan 0.000 0.426 29 I N 6.460 127.084 120.570 0.090 0.000 2.337 29 I HA 0.191 4.358 4.170 -0.005 0.000 0.285 29 I C -0.548 175.756 176.117 0.313 0.000 1.041 29 I CA -0.531 60.870 61.300 0.167 0.000 1.199 29 I CB 0.318 38.393 38.000 0.124 0.000 1.370 29 I HN 0.494 nan 8.210 nan 0.000 0.470 30 Y N 7.709 128.086 120.300 0.128 0.000 2.336 30 Y HA 0.313 4.860 4.550 -0.005 0.000 0.335 30 Y C -1.020 175.069 175.900 0.314 0.000 1.046 30 Y CA -0.182 58.033 58.100 0.192 0.000 1.198 30 Y CB 0.784 39.275 38.460 0.052 0.000 1.182 30 Y HN 0.479 nan 8.280 nan 0.000 0.502 31 Y N 4.981 125.102 120.300 -0.299 0.000 2.373 31 Y HA 0.673 5.220 4.550 -0.005 0.000 0.336 31 Y C -0.801 174.899 175.900 -0.332 0.000 0.979 31 Y CA -1.551 56.364 58.100 -0.308 0.000 1.080 31 Y CB 1.738 39.772 38.460 -0.709 0.000 1.190 31 Y HN 0.732 nan 8.280 nan 0.000 0.446 32 G N 3.785 112.122 108.800 -0.772 0.000 2.626 32 G HA2 0.240 4.197 3.960 -0.005 0.000 0.304 32 G HA3 0.240 4.197 3.960 -0.005 0.000 0.304 32 G C -1.186 173.194 174.900 -0.867 0.000 1.385 32 G CA -0.738 43.931 45.100 -0.718 0.000 0.957 32 G HN 0.620 nan 8.290 nan 0.000 0.504 33 D N 2.204 122.140 120.400 -0.773 0.000 2.982 33 D HA 0.004 4.641 4.640 -0.005 0.000 0.238 33 D C 2.120 178.218 176.300 -0.336 0.000 1.168 33 D CA 0.316 54.028 54.000 -0.479 0.000 0.947 33 D CB -0.024 40.644 40.800 -0.219 0.000 1.147 33 D HN 0.296 nan 8.370 nan 0.000 0.450 34 S N -0.753 114.770 115.700 -0.295 0.000 2.488 34 S HA -0.205 4.262 4.470 -0.005 0.000 0.246 34 S C 1.885 176.402 174.600 -0.139 0.000 0.992 34 S CA 0.715 58.797 58.200 -0.198 0.000 0.963 34 S CB -0.100 63.020 63.200 -0.134 0.000 0.754 34 S HN 0.325 nan 8.310 nan 0.000 0.519 35 A N 1.225 123.966 122.820 -0.132 0.000 2.021 35 A HA 0.337 4.654 4.320 -0.005 0.000 0.216 35 A C 2.239 179.773 177.584 -0.082 0.000 1.163 35 A CA 0.468 52.448 52.037 -0.094 0.000 0.676 35 A CB -0.140 18.818 19.000 -0.070 0.000 0.818 35 A HN 0.467 nan 8.150 nan 0.000 0.453 36 R N -1.471 118.954 120.500 -0.126 0.000 2.335 36 R HA 0.238 4.575 4.340 -0.005 0.000 0.210 36 R C 0.419 176.685 176.300 -0.057 0.000 0.892 36 R CA -0.006 56.025 56.100 -0.115 0.000 1.048 36 R CB 0.162 30.252 30.300 -0.350 0.000 1.067 36 R HN 0.256 nan 8.270 nan 0.000 0.524 37 V N 3.193 123.030 119.914 -0.127 0.000 2.928 37 V HA 0.070 4.186 4.120 -0.005 0.000 0.307 37 V C -1.861 174.214 176.094 -0.032 0.000 1.105 37 V CA -1.110 61.103 62.300 -0.146 0.000 1.223 37 V CB 0.752 32.435 31.823 -0.232 0.000 0.930 37 V HN 0.184 nan 8.190 nan 0.000 0.499 38 P HA 0.293 nan 4.420 nan 0.000 0.281 38 P C -0.495 176.918 177.300 0.188 0.000 1.264 38 P CA -0.294 62.794 63.100 -0.021 0.000 0.824 38 P CB 1.070 32.748 31.700 -0.036 0.000 1.092 39 Y N -0.042 120.241 120.300 -0.027 0.000 2.389 39 Y HA 0.109 4.656 4.550 -0.005 0.000 0.292 39 Y C 2.730 178.650 175.900 0.035 0.000 1.117 39 Y CA 1.082 59.215 58.100 0.056 0.000 1.195 39 Y CB -1.676 36.818 38.460 0.057 0.000 1.076 39 Y HN 0.477 nan 8.280 nan 0.000 0.548 40 G N -0.051 108.840 108.800 0.151 0.000 2.562 40 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.223 40 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.223 40 G C 1.609 176.544 174.900 0.059 0.000 1.102 40 G CA 2.048 47.188 45.100 0.067 0.000 0.742 40 G HN 0.472 nan 8.290 nan 0.000 0.587 41 T N -2.742 111.854 114.554 0.071 0.000 3.081 41 T HA 0.342 4.689 4.350 -0.005 0.000 0.250 41 T C 1.093 175.829 174.700 0.060 0.000 1.100 41 T CA 0.082 62.216 62.100 0.057 0.000 1.038 41 T CB 0.395 69.295 68.868 0.054 0.000 0.962 41 T HN 0.017 nan 8.240 nan 0.000 0.516 42 K N 2.698 123.148 120.400 0.084 0.000 2.155 42 K HA 0.458 4.775 4.320 -0.005 0.000 0.237 42 K C -0.028 176.579 176.600 0.012 0.000 1.040 42 K CA -0.832 55.491 56.287 0.059 0.000 0.912 42 K CB 0.343 32.905 32.500 0.104 0.000 1.137 42 K HN 0.582 nan 8.250 nan 0.000 0.498 43 D N -1.205 119.177 120.400 -0.029 0.000 2.348 43 D HA 0.205 4.841 4.640 -0.005 0.000 0.249 43 D C -1.936 174.315 176.300 -0.082 0.000 1.110 43 D CA -1.483 52.487 54.000 -0.050 0.000 0.967 43 D CB 0.704 41.470 40.800 -0.057 0.000 1.139 43 D HN 0.077 nan 8.370 nan 0.000 0.466 44 P HA -0.180 nan 4.420 nan 0.000 0.215 44 P C 1.142 178.373 177.300 -0.115 0.000 1.157 44 P CA 1.725 64.781 63.100 -0.074 0.000 0.874 44 P CB -0.081 31.589 31.700 -0.050 0.000 0.790 45 T N -0.916 113.566 114.554 -0.120 0.000 2.635 45 T HA -0.185 4.162 4.350 -0.005 0.000 0.267 45 T C 1.778 176.332 174.700 -0.243 0.000 1.040 45 T CA 2.319 64.331 62.100 -0.146 0.000 1.156 45 T CB -1.603 67.190 68.868 -0.125 0.000 0.863 45 T HN 0.189 nan 8.240 nan 0.000 0.430 46 T N 2.289 116.655 114.554 -0.314 0.000 2.635 46 T HA -0.067 4.280 4.350 -0.005 0.000 0.267 46 T C 2.019 176.200 174.700 -0.864 0.000 1.040 46 T CA 1.377 63.120 62.100 -0.595 0.000 1.156 46 T CB -0.595 67.957 68.868 -0.527 0.000 0.863 46 T HN 0.353 nan 8.240 nan 0.000 0.430 47 I N 0.686 120.951 120.570 -0.508 0.000 2.361 47 I HA -0.171 3.996 4.170 -0.005 0.000 0.251 47 I C 2.463 178.457 176.117 -0.204 0.000 1.133 47 I CA 1.285 62.380 61.300 -0.343 0.000 1.413 47 I CB -0.319 37.596 38.000 -0.142 0.000 1.073 47 I HN 0.213 nan 8.210 nan 0.000 0.424 48 K N 0.198 120.482 120.400 -0.192 0.000 2.057 48 K HA -0.222 4.094 4.320 -0.005 0.000 0.206 48 K C 2.189 178.710 176.600 -0.131 0.000 1.050 48 K CA 1.176 57.396 56.287 -0.112 0.000 0.935 48 K CB -0.190 32.249 32.500 -0.101 0.000 0.715 48 K HN 0.094 nan 8.250 nan 0.000 0.439 49 Q N 0.450 120.111 119.800 -0.232 0.000 2.124 49 Q HA -0.114 4.223 4.340 -0.005 0.000 0.202 49 Q C 1.657 177.613 176.000 -0.074 0.000 0.977 49 Q CA 1.572 57.256 55.803 -0.197 0.000 0.850 49 Q CB -0.136 28.441 28.738 -0.269 0.000 0.901 49 Q HN 0.171 nan 8.270 nan 0.000 0.429 50 F N -0.598 119.280 119.950 -0.120 0.000 2.171 50 F HA 0.057 4.581 4.527 -0.005 0.000 0.300 50 F C 2.207 178.003 175.800 -0.006 0.000 1.090 50 F CA 1.111 59.063 58.000 -0.081 0.000 1.293 50 F CB -1.242 37.583 39.000 -0.292 0.000 1.013 50 F HN 0.244 nan 8.300 nan 0.000 0.486 51 G N 0.558 109.469 108.800 0.185 0.000 2.459 51 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.217 51 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.217 51 G C 1.740 176.647 174.900 0.011 0.000 1.183 51 G CA 0.638 45.820 45.100 0.137 0.000 0.776 51 G HN 0.146 nan 8.290 nan 0.000 0.552 52 L N 0.943 122.152 121.223 -0.024 0.000 1.989 52 L HA -0.079 4.258 4.340 -0.005 0.000 0.211 52 L C 2.758 179.599 176.870 -0.049 0.000 1.071 52 L CA 1.777 56.570 54.840 -0.079 0.000 0.749 52 L CB -1.537 40.427 42.059 -0.158 0.000 0.890 52 L HN 0.403 nan 8.230 nan 0.000 0.431 53 E N -0.374 119.821 120.200 -0.008 0.000 2.160 53 E HA -0.219 4.128 4.350 -0.005 0.000 0.195 53 E C 2.213 178.812 176.600 -0.003 0.000 0.991 53 E CA 1.190 57.601 56.400 0.019 0.000 0.810 53 E CB -0.113 29.642 29.700 0.093 0.000 0.742 53 E HN 0.508 nan 8.360 nan 0.000 0.466 54 A N 1.060 123.828 122.820 -0.087 0.000 1.933 54 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 54 A C 2.154 179.746 177.584 0.013 0.000 1.175 54 A CA 0.994 52.888 52.037 -0.238 0.000 0.628 54 A CB -0.550 17.789 19.000 -1.101 0.000 0.814 54 A HN 0.143 nan 8.150 nan 0.000 0.444 55 L N -0.578 120.654 121.223 0.016 0.000 2.012 55 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 55 L C 2.189 179.116 176.870 0.096 0.000 1.073 55 L CA 1.798 56.697 54.840 0.099 0.000 0.748 55 L CB -0.784 41.299 42.059 0.039 0.000 0.891 55 L HN 0.308 nan 8.230 nan 0.000 0.431 56 D N -0.357 120.057 120.400 0.022 0.000 2.158 56 D HA -0.263 4.374 4.640 -0.005 0.000 0.197 56 D C 1.816 178.068 176.300 -0.080 0.000 0.995 56 D CA 1.232 55.220 54.000 -0.021 0.000 0.846 56 D CB -0.253 40.531 40.800 -0.027 0.000 0.941 56 D HN 0.261 nan 8.370 nan 0.000 0.456 57 F N -0.289 119.514 119.950 -0.244 0.000 2.216 57 F HA -0.096 4.428 4.527 -0.005 0.000 0.300 57 F C 1.493 177.024 175.800 -0.448 0.000 1.085 57 F CA 1.120 58.825 58.000 -0.491 0.000 1.326 57 F CB -0.188 38.219 39.000 -0.989 0.000 1.027 57 F HN -0.094 nan 8.300 nan 0.000 0.497 58 F N 0.097 119.885 119.950 -0.269 0.000 2.743 58 F HA 0.046 4.570 4.527 -0.006 0.000 0.297 58 F C 2.064 177.760 175.800 -0.174 0.000 1.131 58 F CA 0.099 57.965 58.000 -0.223 0.000 1.426 58 F CB -0.421 38.543 39.000 -0.060 0.000 1.116 58 F HN -0.258 nan 8.300 nan 0.000 0.583 59 K N 0.940 121.321 120.400 -0.032 0.000 2.077 59 K HA -0.194 4.122 4.320 -0.005 0.000 0.213 59 K C -0.417 176.118 176.600 -0.109 0.000 1.051 59 K CA 1.881 58.135 56.287 -0.054 0.000 0.929 59 K CB -1.951 30.506 32.500 -0.071 0.000 0.715 59 K HN 0.265 nan 8.250 nan 0.000 0.451 60 P HA -0.118 nan 4.420 nan 0.000 0.220 60 P C 1.179 178.292 177.300 -0.312 0.000 1.152 60 P CA 1.298 64.224 63.100 -0.290 0.000 0.812 60 P CB -0.150 31.302 31.700 -0.413 0.000 0.792 61 H N -0.206 118.742 119.070 -0.204 0.000 2.457 61 H HA 0.003 4.556 4.556 -0.005 0.000 0.294 61 H C 0.159 175.462 175.328 -0.041 0.000 1.064 61 H CA 0.925 56.900 56.048 -0.122 0.000 1.330 61 H CB -0.289 29.406 29.762 -0.113 0.000 1.395 61 H HN 0.111 nan 8.280 nan 0.000 0.541 62 E N 0.435 120.673 120.200 0.065 0.000 2.560 62 E HA -0.166 4.181 4.350 -0.005 0.000 0.158 62 E C -0.532 176.095 176.600 0.046 0.000 1.709 62 E CA 0.199 56.620 56.400 0.035 0.000 0.653 62 E CB -1.640 28.061 29.700 0.002 0.000 1.090 62 E HN 0.563 nan 8.360 nan 0.000 0.355 63 I N -1.629 118.964 120.570 0.038 0.000 2.664 63 I HA 0.368 4.534 4.170 -0.005 0.000 0.308 63 I C 1.268 177.360 176.117 -0.042 0.000 0.984 63 I CA -0.771 60.523 61.300 -0.010 0.000 1.213 63 I CB 1.562 39.519 38.000 -0.073 0.000 1.379 63 I HN 0.083 nan 8.210 nan 0.000 0.501 64 E N 2.665 122.833 120.200 -0.053 0.000 2.250 64 E HA 0.231 4.578 4.350 -0.005 0.000 0.192 64 E C -0.069 176.481 176.600 -0.083 0.000 0.986 64 E CA 0.488 56.857 56.400 -0.052 0.000 0.849 64 E CB 0.708 30.384 29.700 -0.039 0.000 0.797 64 E HN 0.560 nan 8.360 nan 0.000 0.482 65 L N 0.825 121.968 121.223 -0.133 0.000 2.526 65 L HA 0.370 4.707 4.340 -0.005 0.000 0.263 65 L C -1.970 174.766 176.870 -0.223 0.000 0.943 65 L CA -1.031 53.719 54.840 -0.151 0.000 0.859 65 L CB 1.717 43.674 42.059 -0.170 0.000 1.313 65 L HN -0.051 nan 8.230 nan 0.000 0.406 66 L N 5.587 126.686 121.223 -0.206 0.000 2.295 66 L HA 0.604 4.940 4.340 -0.005 0.000 0.285 66 L C -1.036 175.737 176.870 -0.162 0.000 1.035 66 L CA 0.062 54.727 54.840 -0.291 0.000 0.806 66 L CB 1.401 43.260 42.059 -0.334 0.000 1.214 66 L HN 0.533 nan 8.230 nan 0.000 0.426 67 I N 5.961 126.435 120.570 -0.160 0.000 2.330 67 I HA 0.241 4.408 4.170 -0.005 0.000 0.289 67 I C -0.514 175.597 176.117 -0.009 0.000 1.001 67 I CA -0.805 60.459 61.300 -0.059 0.000 1.193 67 I CB 1.705 39.669 38.000 -0.060 0.000 1.345 67 I HN 0.289 nan 8.210 nan 0.000 0.461 68 V N 7.301 127.236 119.914 0.035 0.000 2.313 68 V HA 0.105 4.221 4.120 -0.005 0.000 0.252 68 V C 1.301 177.379 176.094 -0.026 0.000 1.112 68 V CA 0.090 62.432 62.300 0.069 0.000 0.984 68 V CB 0.604 32.503 31.823 0.128 0.000 1.157 68 V HN 0.975 nan 8.190 nan 0.000 0.493 69 A N 3.212 125.981 122.820 -0.085 0.000 2.019 69 A HA -0.136 4.181 4.320 -0.005 0.000 0.219 69 A C 1.415 178.922 177.584 -0.129 0.000 1.164 69 A CA 0.837 52.825 52.037 -0.081 0.000 0.644 69 A CB -0.252 18.710 19.000 -0.063 0.000 0.805 69 A HN 0.717 nan 8.150 nan 0.000 0.449 70 C N 0.812 119.971 119.300 -0.235 0.000 2.629 70 C HA 0.295 4.751 4.460 -0.005 0.000 0.410 70 C C 1.509 176.435 174.990 -0.106 0.000 1.339 70 C CA -0.436 58.444 59.018 -0.230 0.000 1.810 70 C CB -1.242 26.269 27.740 -0.382 0.000 2.549 70 C HN 0.638 nan 8.230 nan 0.000 0.589 71 N N 2.229 120.881 118.700 -0.079 0.000 2.142 71 N HA -0.086 4.651 4.740 -0.005 0.000 0.186 71 N C 1.785 177.297 175.510 0.003 0.000 1.023 71 N CA 1.916 54.956 53.050 -0.017 0.000 0.852 71 N CB -0.148 38.341 38.487 0.003 0.000 0.998 71 N HN 0.789 nan 8.380 nan 0.000 0.424 72 T N 0.065 114.618 114.554 -0.001 0.000 2.746 72 T HA -0.081 4.266 4.350 -0.005 0.000 0.267 72 T C 1.922 176.678 174.700 0.092 0.000 1.039 72 T CA 1.322 63.454 62.100 0.053 0.000 1.142 72 T CB -0.376 68.546 68.868 0.090 0.000 0.866 72 T HN 0.348 nan 8.240 nan 0.000 0.444 73 A N 1.110 124.001 122.820 0.118 0.000 1.897 73 A HA -0.027 4.290 4.320 -0.005 0.000 0.215 73 A C 2.600 180.242 177.584 0.097 0.000 1.181 73 A CA 1.696 53.835 52.037 0.171 0.000 0.620 73 A CB -0.788 18.352 19.000 0.233 0.000 0.821 73 A HN 0.426 nan 8.150 nan 0.000 0.443 74 S N 0.111 115.836 115.700 0.041 0.000 2.383 74 S HA -0.104 4.363 4.470 -0.005 0.000 0.229 74 S C 2.234 176.820 174.600 -0.024 0.000 1.030 74 S CA 1.303 59.506 58.200 0.004 0.000 1.002 74 S CB -0.413 62.766 63.200 -0.036 0.000 0.829 74 S HN 0.787 nan 8.310 nan 0.000 0.467 75 A N 0.550 123.354 122.820 -0.027 0.000 1.897 75 A HA 0.109 4.425 4.320 -0.005 0.000 0.215 75 A C 1.722 179.295 177.584 -0.019 0.000 1.181 75 A CA 1.152 53.161 52.037 -0.046 0.000 0.620 75 A CB -0.230 18.752 19.000 -0.029 0.000 0.821 75 A HN 0.414 nan 8.150 nan 0.000 0.443 76 L N -2.452 118.777 121.223 0.009 0.000 2.731 76 L HA 0.433 4.770 4.340 -0.005 0.000 0.240 76 L C 1.731 178.610 176.870 0.015 0.000 1.120 76 L CA 1.129 55.972 54.840 0.006 0.000 0.913 76 L CB 0.362 42.421 42.059 0.001 0.000 1.213 76 L HN 0.318 nan 8.230 nan 0.000 0.515 77 A N -1.625 121.221 122.820 0.043 0.000 2.600 77 A HA 0.255 4.572 4.320 -0.005 0.000 0.252 77 A C 1.582 179.208 177.584 0.072 0.000 1.200 77 A CA -0.070 52.001 52.037 0.056 0.000 0.981 77 A CB -0.054 18.998 19.000 0.087 0.000 1.207 77 A HN 0.138 nan 8.150 nan 0.000 0.577 78 L N 0.608 121.867 121.223 0.061 0.000 2.083 78 L HA -0.067 4.270 4.340 -0.005 0.000 0.209 78 L C 2.000 178.902 176.870 0.053 0.000 1.083 78 L CA 2.734 57.609 54.840 0.059 0.000 0.752 78 L CB -0.304 41.774 42.059 0.030 0.000 0.899 78 L HN 0.580 nan 8.230 nan 0.000 0.433 79 E N -0.644 119.580 120.200 0.041 0.000 2.031 79 E HA -0.265 4.081 4.350 -0.005 0.000 0.193 79 E C 1.934 178.578 176.600 0.074 0.000 0.994 79 E CA 1.482 57.908 56.400 0.044 0.000 0.800 79 E CB 0.023 29.740 29.700 0.029 0.000 0.752 79 E HN 0.523 nan 8.360 nan 0.000 0.447 80 E N 0.394 120.643 120.200 0.081 0.000 2.085 80 E HA -0.197 4.150 4.350 -0.005 0.000 0.194 80 E C 2.067 178.774 176.600 0.179 0.000 0.994 80 E CA 1.464 57.943 56.400 0.131 0.000 0.801 80 E CB -0.228 29.512 29.700 0.067 0.000 0.743 80 E HN 0.369 nan 8.360 nan 0.000 0.453 81 M N 0.200 119.866 119.600 0.110 0.000 2.065 81 M HA -0.236 4.240 4.480 -0.005 0.000 0.259 81 M C 2.293 178.671 176.300 0.131 0.000 1.069 81 M CA 1.684 57.049 55.300 0.108 0.000 1.110 81 M CB -0.375 32.274 32.600 0.082 0.000 1.328 81 M HN 0.095 nan 8.290 nan 0.000 0.405 82 Q N 0.024 119.883 119.800 0.099 0.000 2.234 82 Q HA -0.196 4.141 4.340 -0.005 0.000 0.206 82 Q C 1.913 177.958 176.000 0.074 0.000 0.980 82 Q CA 1.166 57.013 55.803 0.075 0.000 0.869 82 Q CB -0.278 28.493 28.738 0.055 0.000 0.912 82 Q HN 0.444 nan 8.270 nan 0.000 0.436 83 K N -0.244 120.220 120.400 0.107 0.000 2.442 83 K HA -0.126 4.191 4.320 -0.005 0.000 0.198 83 K C 0.117 176.663 176.600 -0.091 0.000 1.042 83 K CA 0.844 57.151 56.287 0.033 0.000 0.958 83 K CB 0.316 32.867 32.500 0.085 0.000 0.766 83 K HN 0.204 nan 8.250 nan 0.000 0.474 84 Y N -0.821 119.482 120.300 0.004 0.000 2.719 84 Y HA 0.263 4.810 4.550 -0.006 0.000 0.251 84 Y C -0.121 175.779 175.900 0.001 0.000 1.159 84 Y CA -0.523 57.578 58.100 0.001 0.000 1.166 84 Y CB 1.120 39.581 38.460 0.001 0.000 1.219 84 Y HN -0.136 nan 8.280 nan 0.000 0.551 85 S N -0.066 115.697 115.700 0.105 0.000 2.568 85 S HA 0.429 4.895 4.470 -0.005 0.000 0.302 85 S C 0.744 175.362 174.600 0.030 0.000 1.082 85 S CA -0.673 57.565 58.200 0.064 0.000 1.009 85 S CB 1.073 64.304 63.200 0.051 0.000 1.069 85 S HN 0.121 nan 8.310 nan 0.000 0.500 86 K N 2.169 122.582 120.400 0.021 0.000 2.308 86 K HA 0.238 4.554 4.320 -0.005 0.000 0.197 86 K C 0.989 177.596 176.600 0.013 0.000 1.049 86 K CA 0.414 56.708 56.287 0.012 0.000 0.991 86 K CB -0.468 32.037 32.500 0.008 0.000 0.836 86 K HN 0.792 nan 8.250 nan 0.000 0.500 87 I N 0.694 121.269 120.570 0.009 0.000 2.677 87 I HA 0.356 4.523 4.170 -0.005 0.000 0.305 87 I C -2.386 173.740 176.117 0.015 0.000 0.988 87 I CA -2.618 58.684 61.300 0.003 0.000 1.260 87 I CB 0.957 38.943 38.000 -0.023 0.000 1.410 87 I HN -0.235 nan 8.210 nan 0.000 0.523 88 P HA 0.335 nan 4.420 nan 0.000 0.281 88 P C -0.875 176.448 177.300 0.038 0.000 1.252 88 P CA 0.113 63.251 63.100 0.063 0.000 0.778 88 P CB 1.099 32.877 31.700 0.131 0.000 0.895 89 I N 3.419 124.019 120.570 0.049 0.000 2.382 89 I HA 0.252 4.419 4.170 -0.005 0.000 0.285 89 I C 0.228 176.384 176.117 0.065 0.000 1.007 89 I CA -1.090 60.229 61.300 0.033 0.000 1.142 89 I CB 2.119 40.136 38.000 0.029 0.000 1.289 89 I HN 0.070 nan 8.210 nan 0.000 0.453 90 V N 6.841 126.800 119.914 0.075 0.000 2.370 90 V HA 0.692 4.809 4.120 -0.005 0.000 0.279 90 V C 0.590 176.710 176.094 0.044 0.000 1.029 90 V CA 0.010 62.368 62.300 0.097 0.000 0.870 90 V CB 1.192 33.141 31.823 0.209 0.000 0.984 90 V HN 0.841 nan 8.190 nan 0.000 0.451 91 G N 3.747 112.549 108.800 0.004 0.000 2.543 91 G HA2 0.420 4.377 3.960 -0.005 0.000 0.290 91 G HA3 0.420 4.377 3.960 -0.005 0.000 0.290 91 G C 0.766 175.639 174.900 -0.045 0.000 1.310 91 G CA 0.134 45.224 45.100 -0.017 0.000 1.025 91 G HN 1.297 nan 8.290 nan 0.000 0.502 92 V N -2.092 117.797 119.914 -0.042 0.000 3.644 92 V HA 0.240 4.357 4.120 -0.005 0.000 0.267 92 V C 2.186 178.251 176.094 -0.048 0.000 1.277 92 V CA 0.278 62.563 62.300 -0.025 0.000 1.096 92 V CB -0.668 31.167 31.823 0.019 0.000 0.828 92 V HN 0.611 nan 8.190 nan 0.000 0.446 93 I N 0.096 120.586 120.570 -0.135 0.000 2.193 93 I HA -0.093 4.073 4.170 -0.005 0.000 0.240 93 I C 2.841 178.828 176.117 -0.217 0.000 1.084 93 I CA 1.599 62.731 61.300 -0.280 0.000 1.365 93 I CB -0.434 37.261 38.000 -0.508 0.000 1.064 93 I HN 0.247 nan 8.210 nan 0.000 0.410 94 E N 1.034 121.102 120.200 -0.221 0.000 2.065 94 E HA -0.238 4.109 4.350 -0.005 0.000 0.201 94 E C -0.257 176.175 176.600 -0.279 0.000 1.016 94 E CA 2.022 58.282 56.400 -0.233 0.000 0.818 94 E CB -1.256 28.287 29.700 -0.262 0.000 0.749 94 E HN 0.376 nan 8.360 nan 0.000 0.453 95 P HA -0.057 nan 4.420 nan 0.000 0.218 95 P C 1.349 178.607 177.300 -0.069 0.000 1.149 95 P CA 1.192 64.093 63.100 -0.332 0.000 0.817 95 P CB 0.074 31.615 31.700 -0.264 0.000 0.785 96 S N -0.823 114.867 115.700 -0.017 0.000 2.383 96 S HA -0.102 4.364 4.470 -0.005 0.000 0.227 96 S C 1.732 176.362 174.600 0.049 0.000 1.026 96 S CA 0.979 59.218 58.200 0.064 0.000 0.981 96 S CB -0.915 62.386 63.200 0.168 0.000 0.818 96 S HN 0.046 nan 8.310 nan 0.000 0.472 97 I N 1.404 121.988 120.570 0.024 0.000 2.394 97 I HA -0.081 4.085 4.170 -0.005 0.000 0.251 97 I C 1.992 178.133 176.117 0.040 0.000 1.136 97 I CA 0.629 61.943 61.300 0.024 0.000 1.425 97 I CB -0.565 37.441 38.000 0.010 0.000 1.079 97 I HN 0.245 nan 8.210 nan 0.000 0.425 98 L N 0.678 121.922 121.223 0.035 0.000 2.109 98 L HA 0.001 4.338 4.340 -0.005 0.000 0.207 98 L C 2.422 179.341 176.870 0.081 0.000 1.086 98 L CA 1.987 56.873 54.840 0.076 0.000 0.760 98 L CB -1.072 41.056 42.059 0.115 0.000 0.910 98 L HN 0.164 nan 8.230 nan 0.000 0.437 99 A N -0.093 122.768 122.820 0.068 0.000 1.902 99 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 99 A C 2.295 179.908 177.584 0.049 0.000 1.181 99 A CA 2.044 54.120 52.037 0.066 0.000 0.623 99 A CB -0.799 18.241 19.000 0.067 0.000 0.818 99 A HN 0.511 nan 8.150 nan 0.000 0.443 100 I N -0.921 119.664 120.570 0.025 0.000 2.202 100 I HA -0.214 3.952 4.170 -0.005 0.000 0.242 100 I C 2.512 178.669 176.117 0.065 0.000 1.091 100 I CA 1.747 63.036 61.300 -0.018 0.000 1.368 100 I CB -0.159 37.752 38.000 -0.149 0.000 1.058 100 I HN 0.229 nan 8.210 nan 0.000 0.410 101 K N 1.279 121.755 120.400 0.126 0.000 2.147 101 K HA -0.192 4.125 4.320 -0.005 0.000 0.205 101 K C 2.101 178.782 176.600 0.136 0.000 1.049 101 K CA 1.472 57.885 56.287 0.209 0.000 0.936 101 K CB -0.206 32.399 32.500 0.174 0.000 0.722 101 K HN 0.020 nan 8.250 nan 0.000 0.446 102 R N -0.035 120.523 120.500 0.097 0.000 2.236 102 R HA -0.000 4.337 4.340 -0.005 0.000 0.208 102 R C 1.278 177.617 176.300 0.065 0.000 1.036 102 R CA 1.342 57.487 56.100 0.074 0.000 1.001 102 R CB 0.234 30.574 30.300 0.067 0.000 0.896 102 R HN 0.469 nan 8.270 nan 0.000 0.464 103 Q N -1.717 118.124 119.800 0.068 0.000 2.103 103 Q HA 0.198 4.535 4.340 -0.005 0.000 0.219 103 Q C -0.810 175.227 176.000 0.061 0.000 0.784 103 Q CA -0.184 55.651 55.803 0.054 0.000 1.014 103 Q CB 1.391 30.152 28.738 0.038 0.000 1.183 103 Q HN -0.019 nan 8.270 nan 0.000 0.469 104 V N 2.448 122.422 119.914 0.100 0.000 2.357 104 V HA 0.186 4.302 4.120 -0.005 0.000 0.281 104 V C 0.334 176.536 176.094 0.180 0.000 1.015 104 V CA -0.480 61.899 62.300 0.132 0.000 0.827 104 V CB 1.427 33.331 31.823 0.136 0.000 1.018 104 V HN 0.176 nan 8.190 nan 0.000 0.432 105 E N 1.404 121.665 120.200 0.101 0.000 2.122 105 E HA -0.034 4.313 4.350 -0.005 0.000 0.190 105 E C 0.726 177.346 176.600 0.033 0.000 0.977 105 E CA 0.433 56.867 56.400 0.057 0.000 0.820 105 E CB 0.201 29.920 29.700 0.032 0.000 0.770 105 E HN 0.772 nan 8.360 nan 0.000 0.462 106 D N 1.400 121.833 120.400 0.055 0.000 2.363 106 D HA -0.017 4.620 4.640 -0.005 0.000 0.263 106 D C 0.569 176.903 176.300 0.057 0.000 1.258 106 D CA 0.061 54.084 54.000 0.038 0.000 0.907 106 D CB 0.780 41.605 40.800 0.042 0.000 1.107 106 D HN -0.323 nan 8.370 nan 0.000 0.495 107 K N 2.356 122.732 120.400 -0.039 0.000 2.555 107 K HA 0.084 4.401 4.320 -0.005 0.000 0.193 107 K C 0.739 177.358 176.600 0.031 0.000 1.032 107 K CA 0.395 56.610 56.287 -0.119 0.000 1.004 107 K CB 0.118 32.489 32.500 -0.214 0.000 0.804 107 K HN 0.390 nan 8.250 nan 0.000 0.496 108 N N -0.137 118.591 118.700 0.047 0.000 2.236 108 N HA 0.088 4.825 4.740 -0.005 0.000 0.196 108 N C -0.257 175.289 175.510 0.061 0.000 1.114 108 N CA 0.100 53.180 53.050 0.049 0.000 0.859 108 N CB 0.491 38.991 38.487 0.023 0.000 0.982 108 N HN 0.013 nan 8.380 nan 0.000 0.493 109 A N 2.588 125.460 122.820 0.087 0.000 2.540 109 A HA 0.193 4.510 4.320 -0.005 0.000 0.239 109 A C -2.248 175.352 177.584 0.026 0.000 1.061 109 A CA -0.447 51.621 52.037 0.052 0.000 0.758 109 A CB -0.245 18.793 19.000 0.062 0.000 0.991 109 A HN -0.042 nan 8.150 nan 0.000 0.502 110 P HA 0.321 nan 4.420 nan 0.000 0.276 110 P C -0.840 176.399 177.300 -0.101 0.000 1.264 110 P CA 0.411 63.477 63.100 -0.056 0.000 0.769 110 P CB 0.389 32.043 31.700 -0.077 0.000 0.840 111 I N 4.252 124.762 120.570 -0.100 0.000 2.406 111 I HA 0.340 4.506 4.170 -0.005 0.000 0.290 111 I C -0.343 175.686 176.117 -0.145 0.000 0.999 111 I CA -1.024 60.190 61.300 -0.142 0.000 1.124 111 I CB 1.715 39.619 38.000 -0.160 0.000 1.289 111 I HN 0.130 nan 8.210 nan 0.000 0.441 112 L N 8.488 129.598 121.223 -0.189 0.000 2.313 112 L HA 0.561 4.897 4.340 -0.005 0.000 0.283 112 L C -0.755 176.024 176.870 -0.153 0.000 1.013 112 L CA -0.402 54.335 54.840 -0.173 0.000 0.816 112 L CB 1.631 43.535 42.059 -0.257 0.000 1.236 112 L HN 0.291 nan 8.230 nan 0.000 0.419 113 V N 6.294 126.149 119.914 -0.098 0.000 2.394 113 V HA 0.458 4.575 4.120 -0.005 0.000 0.282 113 V C -0.192 175.863 176.094 -0.066 0.000 1.031 113 V CA -0.553 61.657 62.300 -0.149 0.000 0.881 113 V CB 1.249 32.985 31.823 -0.144 0.000 0.982 113 V HN 0.530 nan 8.190 nan 0.000 0.451 114 L N 4.102 125.294 121.223 -0.052 0.000 2.334 114 L HA 1.034 5.371 4.340 -0.005 0.000 0.273 114 L C 0.510 177.491 176.870 0.186 0.000 1.013 114 L CA 0.428 55.347 54.840 0.132 0.000 0.816 114 L CB 1.548 43.771 42.059 0.275 0.000 1.278 114 L HN 0.898 nan 8.230 nan 0.000 0.431 115 G N -0.241 108.731 108.800 0.285 0.000 2.320 115 G HA2 0.418 4.375 3.960 -0.005 0.000 0.296 115 G HA3 0.418 4.375 3.960 -0.005 0.000 0.296 115 G C -0.800 174.148 174.900 0.081 0.000 1.306 115 G CA -0.065 45.099 45.100 0.106 0.000 0.836 115 G HN 0.691 nan 8.290 nan 0.000 0.517 116 T N -1.118 113.428 114.554 -0.013 0.000 2.766 116 T HA 0.321 4.668 4.350 -0.005 0.000 0.295 116 T C 1.347 176.042 174.700 -0.010 0.000 1.024 116 T CA 0.430 62.524 62.100 -0.009 0.000 1.018 116 T CB 1.244 70.096 68.868 -0.028 0.000 1.002 116 T HN 0.571 nan 8.240 nan 0.000 0.532 117 K N 0.595 120.991 120.400 -0.008 0.000 2.097 117 K HA -0.092 4.224 4.320 -0.005 0.000 0.206 117 K C 2.621 179.215 176.600 -0.011 0.000 1.049 117 K CA 1.324 57.605 56.287 -0.011 0.000 0.933 117 K CB -0.656 31.847 32.500 0.005 0.000 0.717 117 K HN 0.733 nan 8.250 nan 0.000 0.442 118 A N 0.991 123.814 122.820 0.005 0.000 1.877 118 A HA -0.152 4.165 4.320 -0.005 0.000 0.216 118 A C 2.295 179.882 177.584 0.004 0.000 1.186 118 A CA 2.014 54.056 52.037 0.008 0.000 0.620 118 A CB -0.984 18.034 19.000 0.030 0.000 0.822 118 A HN 0.229 nan 8.150 nan 0.000 0.443 119 T N 0.200 114.763 114.554 0.015 0.000 2.652 119 T HA -0.157 4.190 4.350 -0.005 0.000 0.267 119 T C 1.798 176.517 174.700 0.031 0.000 1.039 119 T CA 1.808 63.931 62.100 0.039 0.000 1.153 119 T CB -0.379 68.528 68.868 0.064 0.000 0.863 119 T HN 0.270 nan 8.240 nan 0.000 0.428 120 I N 1.278 121.841 120.570 -0.012 0.000 2.142 120 I HA -0.149 4.018 4.170 -0.005 0.000 0.240 120 I C 2.617 178.640 176.117 -0.156 0.000 1.078 120 I CA 1.453 62.693 61.300 -0.100 0.000 1.343 120 I CB -0.698 37.211 38.000 -0.152 0.000 1.046 120 I HN 0.284 nan 8.210 nan 0.000 0.405 121 Q N -0.321 119.412 119.800 -0.112 0.000 2.308 121 Q HA -0.212 4.125 4.340 -0.005 0.000 0.209 121 Q C 2.200 178.164 176.000 -0.059 0.000 0.985 121 Q CA 1.737 57.485 55.803 -0.092 0.000 0.881 121 Q CB -0.322 28.387 28.738 -0.050 0.000 0.917 121 Q HN 0.664 nan 8.270 nan 0.000 0.443 122 S N 0.055 115.732 115.700 -0.039 0.000 2.522 122 S HA -0.083 4.384 4.470 -0.005 0.000 0.227 122 S C 0.804 175.393 174.600 -0.019 0.000 0.986 122 S CA 0.288 58.475 58.200 -0.023 0.000 0.929 122 S CB 0.061 63.251 63.200 -0.016 0.000 0.769 122 S HN 0.348 nan 8.310 nan 0.000 0.529 123 N N 0.677 119.363 118.700 -0.023 0.000 2.693 123 N HA -0.227 4.510 4.740 -0.005 0.000 0.249 123 N C 0.910 176.436 175.510 0.028 0.000 1.119 123 N CA 0.825 53.882 53.050 0.010 0.000 0.717 123 N CB -1.525 36.974 38.487 0.021 0.000 1.071 123 N HN 0.699 nan 8.380 nan 0.000 0.555 124 A N -0.605 122.213 122.820 -0.004 0.000 1.933 124 A HA -0.139 4.177 4.320 -0.005 0.000 0.218 124 A C 1.854 179.375 177.584 -0.104 0.000 1.175 124 A CA 1.402 53.391 52.037 -0.080 0.000 0.628 124 A CB -0.493 18.409 19.000 -0.164 0.000 0.814 124 A HN 0.474 nan 8.150 nan 0.000 0.444 125 Y N 0.469 120.766 120.300 -0.005 0.000 2.163 125 Y HA -0.185 4.363 4.550 -0.004 0.000 0.288 125 Y C 2.298 178.206 175.900 0.014 0.000 1.136 125 Y CA 1.686 59.784 58.100 -0.003 0.000 1.147 125 Y CB -0.346 38.111 38.460 -0.005 0.000 0.987 125 Y HN 0.376 nan 8.280 nan 0.000 0.509 126 D N -0.338 120.181 120.400 0.198 0.000 2.104 126 D HA -0.194 4.443 4.640 -0.005 0.000 0.194 126 D C 1.728 178.089 176.300 0.102 0.000 0.994 126 D CA 1.569 55.658 54.000 0.148 0.000 0.830 126 D CB -0.437 40.467 40.800 0.173 0.000 0.959 126 D HN 0.219 nan 8.370 nan 0.000 0.452 127 N N 0.497 119.241 118.700 0.072 0.000 2.043 127 N HA -0.127 4.609 4.740 -0.005 0.000 0.193 127 N C 1.728 177.267 175.510 0.048 0.000 1.037 127 N CA 1.537 54.616 53.050 0.049 0.000 0.851 127 N CB -0.672 37.830 38.487 0.024 0.000 1.027 127 N HN 0.195 nan 8.380 nan 0.000 0.422 128 A N 0.606 123.443 122.820 0.029 0.000 1.972 128 A HA -0.086 4.231 4.320 -0.005 0.000 0.219 128 A C 2.081 179.715 177.584 0.083 0.000 1.169 128 A CA 0.992 53.046 52.037 0.028 0.000 0.635 128 A CB -0.468 18.517 19.000 -0.025 0.000 0.810 128 A HN 0.125 nan 8.150 nan 0.000 0.446 129 L N -0.329 120.957 121.223 0.105 0.000 2.023 129 L HA -0.065 4.271 4.340 -0.005 0.000 0.205 129 L C 2.313 179.328 176.870 0.242 0.000 1.073 129 L CA 1.981 56.921 54.840 0.167 0.000 0.745 129 L CB -1.137 40.975 42.059 0.089 0.000 0.900 129 L HN 0.359 nan 8.230 nan 0.000 0.435 130 K N -0.690 119.802 120.400 0.153 0.000 2.032 130 K HA -0.263 4.054 4.320 -0.005 0.000 0.209 130 K C 2.020 178.674 176.600 0.091 0.000 1.048 130 K CA 1.709 58.067 56.287 0.119 0.000 0.927 130 K CB -0.237 32.312 32.500 0.081 0.000 0.712 130 K HN 0.364 nan 8.250 nan 0.000 0.441 131 Q N 0.616 120.463 119.800 0.079 0.000 2.181 131 Q HA -0.219 4.117 4.340 -0.005 0.000 0.205 131 Q C 1.445 177.479 176.000 0.058 0.000 0.980 131 Q CA 1.345 57.181 55.803 0.055 0.000 0.862 131 Q CB 0.179 28.944 28.738 0.045 0.000 0.905 131 Q HN 0.234 nan 8.270 nan 0.000 0.429 132 Q N -1.057 118.809 119.800 0.110 0.000 2.444 132 Q HA 0.098 4.435 4.340 -0.005 0.000 0.206 132 Q C 0.919 176.888 176.000 -0.053 0.000 0.948 132 Q CA 0.902 56.763 55.803 0.097 0.000 0.946 132 Q CB 0.926 29.813 28.738 0.248 0.000 1.027 132 Q HN 0.632 nan 8.270 nan 0.000 0.513 133 G N -0.072 108.698 108.800 -0.051 0.000 2.176 133 G HA2 -0.258 3.698 3.960 -0.005 0.000 0.232 133 G HA3 -0.258 3.698 3.960 -0.005 0.000 0.232 133 G C -0.371 174.373 174.900 -0.259 0.000 0.986 133 G CA -0.422 44.574 45.100 -0.174 0.000 0.643 133 G HN 0.297 nan 8.290 nan 0.000 0.522 134 Y N 0.262 120.570 120.300 0.012 0.000 2.335 134 Y HA 0.542 5.089 4.550 -0.005 0.000 0.331 134 Y C 1.815 177.719 175.900 0.007 0.000 1.094 134 Y CA -0.099 58.006 58.100 0.009 0.000 1.253 134 Y CB 0.858 39.325 38.460 0.012 0.000 1.203 134 Y HN 0.047 nan 8.280 nan 0.000 0.508 135 L N 1.275 122.570 121.223 0.120 0.000 2.556 135 L HA 0.206 4.543 4.340 -0.005 0.000 0.226 135 L C 0.573 177.479 176.870 0.060 0.000 1.089 135 L CA 0.121 55.001 54.840 0.068 0.000 0.864 135 L CB 0.129 42.205 42.059 0.028 0.000 1.067 135 L HN 0.512 nan 8.230 nan 0.000 0.477 136 N N 1.599 120.343 118.700 0.074 0.000 2.936 136 N HA 0.409 5.146 4.740 -0.005 0.000 0.243 136 N C -1.200 174.318 175.510 0.014 0.000 1.149 136 N CA -0.139 52.930 53.050 0.032 0.000 0.914 136 N CB 0.540 39.041 38.487 0.023 0.000 1.179 136 N HN 0.096 nan 8.380 nan 0.000 0.502 137 I N 0.791 121.363 120.570 0.004 0.000 2.406 137 I HA 0.317 4.483 4.170 -0.005 0.000 0.290 137 I C 0.142 176.218 176.117 -0.070 0.000 0.999 137 I CA -0.481 60.808 61.300 -0.018 0.000 1.124 137 I CB 1.840 39.855 38.000 0.025 0.000 1.289 137 I HN 0.104 nan 8.210 nan 0.000 0.441 138 S N 4.274 119.918 115.700 -0.093 0.000 2.638 138 S HA 0.633 5.100 4.470 -0.005 0.000 0.302 138 S C -1.022 173.526 174.600 -0.087 0.000 1.096 138 S CA -0.632 57.472 58.200 -0.159 0.000 0.953 138 S CB 1.550 64.676 63.200 -0.124 0.000 1.107 138 S HN 0.746 nan 8.310 nan 0.000 0.503 139 H N -0.126 118.934 119.070 -0.018 0.000 3.012 139 H HA 0.760 5.312 4.556 -0.006 0.000 0.367 139 H C -1.849 173.473 175.328 -0.009 0.000 1.211 139 H CA -1.016 55.020 56.048 -0.019 0.000 1.139 139 H CB 1.155 30.917 29.762 0.000 0.000 1.838 139 H HN 0.425 nan 8.280 nan 0.000 0.550 140 L N 1.817 123.150 121.223 0.183 0.000 2.493 140 L HA 0.519 4.856 4.340 -0.005 0.000 0.265 140 L C -0.787 176.072 176.870 -0.019 0.000 0.954 140 L CA -0.842 54.055 54.840 0.094 0.000 0.844 140 L CB 2.099 44.203 42.059 0.074 0.000 1.302 140 L HN 0.935 nan 8.230 nan 0.000 0.405 141 A N 1.481 124.265 122.820 -0.059 0.000 2.343 141 A HA 0.507 4.824 4.320 -0.005 0.000 0.305 141 A C 0.459 177.808 177.584 -0.392 0.000 1.308 141 A CA -0.211 51.751 52.037 -0.125 0.000 0.949 141 A CB -0.105 18.862 19.000 -0.056 0.000 1.148 141 A HN 0.631 nan 8.150 nan 0.000 0.545 142 T N 0.714 114.908 114.554 -0.600 0.000 3.379 142 T HA 0.262 4.609 4.350 -0.005 0.000 0.274 142 T C 1.169 175.348 174.700 -0.869 0.000 1.555 142 T CA 0.037 61.215 62.100 -1.536 0.000 1.297 142 T CB -0.101 67.512 68.868 -2.092 0.000 1.132 142 T HN 0.456 nan 8.240 nan 0.000 0.722 143 S N 2.042 117.514 115.700 -0.380 0.000 2.380 143 S HA -0.182 4.285 4.470 -0.005 0.000 0.229 143 S C 1.896 176.513 174.600 0.028 0.000 1.050 143 S CA 1.471 59.636 58.200 -0.057 0.000 1.100 143 S CB -0.597 62.633 63.200 0.050 0.000 0.984 143 S HN 0.641 nan 8.310 nan 0.000 0.434 144 L N 0.396 121.695 121.223 0.126 0.000 2.261 144 L HA -0.112 4.225 4.340 -0.005 0.000 0.216 144 L C 2.170 179.212 176.870 0.287 0.000 1.114 144 L CA 1.103 56.065 54.840 0.204 0.000 0.777 144 L CB -0.757 41.459 42.059 0.261 0.000 0.910 144 L HN 0.320 nan 8.230 nan 0.000 0.440 145 F N -0.662 119.308 119.950 0.033 0.000 2.161 145 F HA -0.258 4.267 4.527 -0.004 0.000 0.300 145 F C 2.468 178.356 175.800 0.146 0.000 1.089 145 F CA 0.680 58.681 58.000 0.003 0.000 1.282 145 F CB -0.216 38.616 39.000 -0.279 0.000 1.010 145 F HN -0.086 nan 8.300 nan 0.000 0.485 146 V N 1.240 121.355 119.914 0.336 0.000 2.237 146 V HA -0.227 3.890 4.120 -0.005 0.000 0.245 146 V C -0.399 175.784 176.094 0.148 0.000 1.046 146 V CA 2.075 64.440 62.300 0.110 0.000 1.007 146 V CB -1.992 29.737 31.823 -0.156 0.000 0.638 146 V HN 0.160 nan 8.190 nan 0.000 0.445 147 P HA -0.136 nan 4.420 nan 0.000 0.218 147 P C 1.906 179.287 177.300 0.135 0.000 1.149 147 P CA 1.248 64.419 63.100 0.119 0.000 0.817 147 P CB 0.018 31.770 31.700 0.086 0.000 0.785 148 L N -0.254 121.057 121.223 0.148 0.000 2.017 148 L HA -0.098 4.239 4.340 -0.005 0.000 0.208 148 L C 2.718 179.650 176.870 0.104 0.000 1.073 148 L CA 1.624 56.532 54.840 0.114 0.000 0.745 148 L CB -1.367 40.766 42.059 0.124 0.000 0.894 148 L HN -0.152 nan 8.230 nan 0.000 0.432 149 I N -0.935 119.731 120.570 0.160 0.000 2.361 149 I HA -0.253 3.914 4.170 -0.005 0.000 0.251 149 I C 2.208 178.413 176.117 0.148 0.000 1.133 149 I CA 0.970 62.352 61.300 0.136 0.000 1.413 149 I CB -0.269 37.884 38.000 0.254 0.000 1.073 149 I HN 0.349 nan 8.210 nan 0.000 0.424 150 E N 0.469 120.820 120.200 0.251 0.000 2.208 150 E HA -0.159 4.187 4.350 -0.005 0.000 0.193 150 E C 1.503 178.183 176.600 0.133 0.000 0.988 150 E CA 0.689 57.236 56.400 0.244 0.000 0.828 150 E CB -0.012 29.848 29.700 0.268 0.000 0.763 150 E HN 0.444 nan 8.360 nan 0.000 0.478 151 E N 0.349 120.603 120.200 0.091 0.000 2.502 151 E HA -0.004 4.343 4.350 -0.005 0.000 0.194 151 E C 0.508 177.117 176.600 0.016 0.000 1.062 151 E CA -0.018 56.411 56.400 0.049 0.000 0.867 151 E CB 0.352 30.077 29.700 0.042 0.000 0.888 151 E HN -0.024 nan 8.360 nan 0.000 0.510 152 S N 0.443 116.146 115.700 0.004 0.000 3.672 152 S HA -0.137 4.330 4.470 -0.005 0.000 0.319 152 S C 0.153 174.726 174.600 -0.046 0.000 1.151 152 S CA 0.002 58.172 58.200 -0.049 0.000 0.911 152 S CB -1.163 62.002 63.200 -0.058 0.000 0.939 152 S HN 0.214 nan 8.310 nan 0.000 0.524 153 I N 2.809 123.364 120.570 -0.025 0.000 2.241 153 I HA 0.186 4.353 4.170 -0.005 0.000 0.294 153 I C 0.916 177.003 176.117 -0.050 0.000 1.145 153 I CA 0.301 61.585 61.300 -0.027 0.000 1.261 153 I CB 0.048 38.044 38.000 -0.006 0.000 1.475 153 I HN 0.382 nan 8.210 nan 0.000 0.533 154 L N 5.566 126.749 121.223 -0.065 0.000 2.872 154 L HA 0.310 4.647 4.340 -0.005 0.000 0.245 154 L C 0.467 177.299 176.870 -0.063 0.000 1.211 154 L CA -0.026 54.765 54.840 -0.082 0.000 1.013 154 L CB -0.173 41.825 42.059 -0.102 0.000 1.326 154 L HN 0.610 nan 8.230 nan 0.000 0.525 155 E N -1.592 118.580 120.200 -0.046 0.000 2.421 155 E HA 0.578 4.925 4.350 -0.005 0.000 0.278 155 E C -0.382 176.208 176.600 -0.017 0.000 1.141 155 E CA -0.604 55.780 56.400 -0.028 0.000 0.880 155 E CB 0.904 30.589 29.700 -0.024 0.000 1.381 155 E HN -0.025 nan 8.360 nan 0.000 0.436 156 G N 0.727 109.525 108.800 -0.004 0.000 2.710 156 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.668 156 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.668 156 G C 0.272 175.177 174.900 0.009 0.000 1.320 156 G CA 0.269 45.369 45.100 -0.001 0.000 0.860 156 G HN 0.713 nan 8.290 nan 0.000 0.538 157 E N -0.783 119.421 120.200 0.007 0.000 2.110 157 E HA -0.038 4.308 4.350 -0.005 0.000 0.193 157 E C 2.608 179.214 176.600 0.011 0.000 0.988 157 E CA 1.937 58.344 56.400 0.011 0.000 0.804 157 E CB -0.123 29.577 29.700 0.000 0.000 0.745 157 E HN 0.680 nan 8.360 nan 0.000 0.458 158 L N 0.030 121.255 121.223 0.002 0.000 2.017 158 L HA -0.108 4.229 4.340 -0.005 0.000 0.208 158 L C 2.161 179.038 176.870 0.012 0.000 1.073 158 L CA 1.627 56.468 54.840 0.001 0.000 0.745 158 L CB -0.849 41.208 42.059 -0.003 0.000 0.894 158 L HN 0.337 nan 8.230 nan 0.000 0.432 159 L N -0.398 120.828 121.223 0.004 0.000 2.017 159 L HA -0.185 4.152 4.340 -0.005 0.000 0.208 159 L C 2.505 179.382 176.870 0.012 0.000 1.073 159 L CA 2.082 56.913 54.840 -0.015 0.000 0.745 159 L CB -0.822 41.205 42.059 -0.055 0.000 0.894 159 L HN 0.448 nan 8.230 nan 0.000 0.432 160 E N -0.824 119.404 120.200 0.047 0.000 2.085 160 E HA -0.201 4.146 4.350 -0.005 0.000 0.194 160 E C 1.972 178.656 176.600 0.140 0.000 0.994 160 E CA 2.182 58.654 56.400 0.120 0.000 0.801 160 E CB -0.477 29.298 29.700 0.125 0.000 0.743 160 E HN 0.553 nan 8.360 nan 0.000 0.453 161 T N -0.524 114.080 114.554 0.083 0.000 2.867 161 T HA -0.160 4.186 4.350 -0.005 0.000 0.268 161 T C 2.033 176.791 174.700 0.098 0.000 1.057 161 T CA 1.128 63.273 62.100 0.074 0.000 1.136 161 T CB -0.725 68.149 68.868 0.011 0.000 0.874 161 T HN 0.348 nan 8.240 nan 0.000 0.466 162 C N 1.181 120.528 119.300 0.079 0.000 2.466 162 C HA 0.106 4.562 4.460 -0.005 0.000 0.278 162 C C 2.706 177.794 174.990 0.163 0.000 1.288 162 C CA 0.434 59.525 59.018 0.121 0.000 1.722 162 C CB -1.199 26.660 27.740 0.199 0.000 2.017 162 C HN 0.523 nan 8.230 nan 0.000 0.488 163 M N -0.483 119.151 119.600 0.055 0.000 2.117 163 M HA -0.149 4.328 4.480 -0.005 0.000 0.262 163 M C 2.331 178.329 176.300 -0.503 0.000 1.065 163 M CA 1.871 56.969 55.300 -0.337 0.000 1.114 163 M CB -1.019 31.369 32.600 -0.354 0.000 1.361 163 M HN 0.591 nan 8.290 nan 0.000 0.408 164 H N -0.402 118.570 119.070 -0.163 0.000 2.387 164 H HA -0.225 4.327 4.556 -0.006 0.000 0.299 164 H C 1.953 177.251 175.328 -0.051 0.000 1.090 164 H CA 1.926 57.973 56.048 -0.002 0.000 1.332 164 H CB -0.267 29.581 29.762 0.143 0.000 1.386 164 H HN 0.438 nan 8.280 nan 0.000 0.516 165 Y N 0.614 120.865 120.300 -0.081 0.000 2.128 165 Y HA -0.279 4.267 4.550 -0.006 0.000 0.284 165 Y C 1.825 177.520 175.900 -0.342 0.000 1.154 165 Y CA 2.013 59.983 58.100 -0.217 0.000 1.149 165 Y CB -0.839 37.398 38.460 -0.371 0.000 0.976 165 Y HN 0.158 nan 8.280 nan 0.000 0.505 166 Y N -1.827 118.191 120.300 -0.470 0.000 2.365 166 Y HA -0.075 4.471 4.550 -0.006 0.000 0.293 166 Y C 2.114 177.852 175.900 -0.270 0.000 1.119 166 Y CA 1.129 58.900 58.100 -0.548 0.000 1.203 166 Y CB -0.369 37.686 38.460 -0.676 0.000 1.026 166 Y HN 0.063 nan 8.280 nan 0.000 0.549 167 F N -1.363 118.493 119.950 -0.158 0.000 2.270 167 F HA -0.146 4.377 4.527 -0.007 0.000 0.295 167 F C 2.284 178.011 175.800 -0.121 0.000 1.087 167 F CA 0.548 58.444 58.000 -0.173 0.000 1.365 167 F CB -0.474 38.212 39.000 -0.524 0.000 1.056 167 F HN -0.119 nan 8.300 nan 0.000 0.506 168 T N 0.853 115.358 114.554 -0.082 0.000 2.699 168 T HA -0.151 4.196 4.350 -0.005 0.000 0.268 168 T C -0.770 173.918 174.700 -0.019 0.000 1.036 168 T CA 1.331 63.353 62.100 -0.130 0.000 1.147 168 T CB -1.253 67.402 68.868 -0.354 0.000 0.862 168 T HN 0.085 nan 8.240 nan 0.000 0.446 169 P HA 0.143 nan 4.420 nan 0.000 0.242 169 P C -0.168 177.158 177.300 0.043 0.000 1.197 169 P CA 0.065 63.157 63.100 -0.013 0.000 0.765 169 P CB -0.081 31.580 31.700 -0.065 0.000 0.936 170 L N 0.227 121.511 121.223 0.100 0.000 2.410 170 L HA 0.051 4.387 4.340 -0.005 0.000 0.273 170 L C 1.483 178.434 176.870 0.136 0.000 1.152 170 L CA 0.725 55.643 54.840 0.130 0.000 0.855 170 L CB 0.057 42.236 42.059 0.200 0.000 1.129 170 L HN -0.038 nan 8.230 nan 0.000 0.463 171 E N 3.539 123.791 120.200 0.086 0.000 2.045 171 E HA 0.038 4.384 4.350 -0.005 0.000 0.190 171 E C 0.589 177.251 176.600 0.103 0.000 0.968 171 E CA 0.381 56.832 56.400 0.085 0.000 0.813 171 E CB 0.114 29.839 29.700 0.041 0.000 0.780 171 E HN 0.679 nan 8.360 nan 0.000 0.455 172 I N -0.405 120.192 120.570 0.046 0.000 2.823 172 I HA 0.203 4.370 4.170 -0.005 0.000 0.290 172 I C -0.289 175.811 176.117 -0.029 0.000 1.091 172 I CA -0.479 60.831 61.300 0.016 0.000 1.365 172 I CB 0.854 38.831 38.000 -0.038 0.000 1.427 172 I HN -0.025 nan 8.210 nan 0.000 0.583 173 L N 6.665 127.851 121.223 -0.061 0.000 2.295 173 L HA 0.598 4.935 4.340 -0.005 0.000 0.281 173 L C -2.347 174.376 176.870 -0.245 0.000 1.018 173 L CA -1.873 52.829 54.840 -0.230 0.000 0.841 173 L CB 1.201 43.252 42.059 -0.014 0.000 1.218 173 L HN 0.567 nan 8.230 nan 0.000 0.424 174 P HA 0.146 nan 4.420 nan 0.000 0.275 174 P C -0.489 176.634 177.300 -0.295 0.000 1.228 174 P CA -0.154 62.731 63.100 -0.358 0.000 0.786 174 P CB 1.569 32.959 31.700 -0.516 0.000 0.927 175 E N 0.350 120.434 120.200 -0.194 0.000 2.389 175 E HA 0.132 4.479 4.350 -0.005 0.000 0.199 175 E C -0.167 176.347 176.600 -0.143 0.000 0.978 175 E CA 0.253 56.572 56.400 -0.135 0.000 0.912 175 E CB 0.619 30.275 29.700 -0.073 0.000 0.907 175 E HN 0.216 nan 8.360 nan 0.000 0.494 176 V N 1.776 121.586 119.914 -0.175 0.000 2.709 176 V HA 0.412 4.529 4.120 -0.005 0.000 0.308 176 V C -0.646 175.316 176.094 -0.220 0.000 1.062 176 V CA -0.664 61.537 62.300 -0.166 0.000 0.901 176 V CB 2.143 33.881 31.823 -0.142 0.000 1.003 176 V HN 0.050 nan 8.190 nan 0.000 0.425 177 I N 5.042 125.491 120.570 -0.202 0.000 2.466 177 I HA 0.497 4.664 4.170 -0.005 0.000 0.289 177 I C -0.776 175.260 176.117 -0.134 0.000 1.026 177 I CA -0.446 60.726 61.300 -0.214 0.000 1.078 177 I CB 2.172 40.012 38.000 -0.266 0.000 1.249 177 I HN 0.435 nan 8.210 nan 0.000 0.429 178 I N 6.722 127.201 120.570 -0.152 0.000 2.315 178 I HA 0.232 4.399 4.170 -0.005 0.000 0.291 178 I C 0.116 176.173 176.117 -0.101 0.000 1.006 178 I CA -0.510 60.692 61.300 -0.162 0.000 1.265 178 I CB 1.107 38.905 38.000 -0.336 0.000 1.387 178 I HN 0.375 nan 8.210 nan 0.000 0.475 179 L N 7.031 128.243 121.223 -0.018 0.000 2.480 179 L HA 0.218 4.555 4.340 -0.005 0.000 0.243 179 L C 1.311 178.156 176.870 -0.043 0.000 1.315 179 L CA -0.230 54.671 54.840 0.100 0.000 1.231 179 L CB -0.317 41.800 42.059 0.096 0.000 1.444 179 L HN 0.782 nan 8.230 nan 0.000 0.409 180 G N 0.598 109.309 108.800 -0.147 0.000 3.263 180 G HA2 0.187 4.143 3.960 -0.005 0.000 0.246 180 G HA3 0.187 4.143 3.960 -0.005 0.000 0.246 180 G C -0.205 174.575 174.900 -0.201 0.000 0.982 180 G CA -0.031 44.952 45.100 -0.194 0.000 1.897 180 G HN 0.561 nan 8.290 nan 0.000 0.624 181 C N 0.278 119.355 119.300 -0.372 0.000 3.181 181 C HA 0.463 4.920 4.460 -0.005 0.000 0.362 181 C C 1.838 176.599 174.990 -0.380 0.000 1.125 181 C CA 0.162 58.825 59.018 -0.592 0.000 1.265 181 C CB 0.799 27.599 27.740 -1.566 0.000 1.632 181 C HN 0.589 nan 8.230 nan 0.000 0.525 182 T N 0.847 115.300 114.554 -0.169 0.000 2.803 182 T HA -0.193 4.154 4.350 -0.005 0.000 0.269 182 T C 1.181 175.959 174.700 0.130 0.000 1.052 182 T CA 2.259 64.350 62.100 -0.015 0.000 1.136 182 T CB -0.399 68.461 68.868 -0.014 0.000 0.864 182 T HN 0.897 nan 8.240 nan 0.000 0.467 183 H N 0.586 119.641 119.070 -0.025 0.000 2.372 183 H HA 0.304 4.856 4.556 -0.006 0.000 0.301 183 H C 1.858 177.372 175.328 0.311 0.000 1.065 183 H CA 0.642 56.843 56.048 0.254 0.000 1.364 183 H CB -0.795 29.148 29.762 0.302 0.000 1.406 183 H HN 0.480 nan 8.280 nan 0.000 0.521 184 F N 0.799 120.862 119.950 0.189 0.000 2.271 184 F HA -0.144 4.380 4.527 -0.005 0.000 0.302 184 F C -0.579 175.227 175.800 0.009 0.000 1.063 184 F CA 0.016 58.066 58.000 0.084 0.000 1.362 184 F CB -1.180 37.878 39.000 0.097 0.000 1.060 184 F HN 0.291 nan 8.300 nan 0.000 0.521 185 P HA -0.116 nan 4.420 nan 0.000 0.223 185 P C 1.410 178.753 177.300 0.073 0.000 1.151 185 P CA 0.969 64.108 63.100 0.065 0.000 0.787 185 P CB -0.083 31.564 31.700 -0.088 0.000 0.788 186 L N -0.278 120.963 121.223 0.029 0.000 2.456 186 L HA -0.033 4.304 4.340 -0.005 0.000 0.224 186 L C 2.060 178.892 176.870 -0.063 0.000 1.148 186 L CA 1.468 56.261 54.840 -0.080 0.000 0.825 186 L CB -0.988 40.916 42.059 -0.259 0.000 0.937 186 L HN 0.068 nan 8.230 nan 0.000 0.450 187 I N -5.808 114.743 120.570 -0.031 0.000 3.966 187 I HA 0.417 4.584 4.170 -0.005 0.000 0.324 187 I C 1.792 177.893 176.117 -0.026 0.000 1.517 187 I CA 0.036 61.292 61.300 -0.073 0.000 1.117 187 I CB -0.223 37.660 38.000 -0.196 0.000 1.190 187 I HN -0.089 nan 8.210 nan 0.000 0.466 188 A N 1.503 124.341 122.820 0.031 0.000 1.892 188 A HA -0.287 4.030 4.320 -0.005 0.000 0.218 188 A C 2.375 179.999 177.584 0.066 0.000 1.188 188 A CA 2.429 54.505 52.037 0.065 0.000 0.631 188 A CB -0.604 18.453 19.000 0.096 0.000 0.822 188 A HN 0.682 nan 8.150 nan 0.000 0.447 189 Q N -0.973 118.859 119.800 0.052 0.000 2.167 189 Q HA -0.186 4.151 4.340 -0.005 0.000 0.202 189 Q C 1.689 177.731 176.000 0.069 0.000 0.970 189 Q CA 1.400 57.237 55.803 0.057 0.000 0.855 189 Q CB -0.009 28.752 28.738 0.038 0.000 0.911 189 Q HN 0.425 nan 8.270 nan 0.000 0.438 190 K N 0.389 120.818 120.400 0.049 0.000 2.103 190 K HA -0.051 4.266 4.320 -0.005 0.000 0.204 190 K C 1.952 178.636 176.600 0.140 0.000 1.052 190 K CA 0.849 57.176 56.287 0.066 0.000 0.945 190 K CB -0.147 32.352 32.500 -0.002 0.000 0.722 190 K HN 0.358 nan 8.250 nan 0.000 0.443 191 I N 0.957 121.607 120.570 0.134 0.000 2.286 191 I HA -0.221 3.946 4.170 -0.005 0.000 0.245 191 I C 2.107 178.424 176.117 0.333 0.000 1.104 191 I CA 1.096 62.549 61.300 0.255 0.000 1.397 191 I CB -0.200 37.927 38.000 0.212 0.000 1.072 191 I HN 0.204 nan 8.210 nan 0.000 0.417 192 E N 0.904 121.234 120.200 0.217 0.000 2.058 192 E HA -0.194 4.153 4.350 -0.005 0.000 0.194 192 E C 2.294 179.028 176.600 0.224 0.000 0.997 192 E CA 1.330 57.850 56.400 0.199 0.000 0.801 192 E CB -0.380 29.388 29.700 0.114 0.000 0.746 192 E HN 0.592 nan 8.360 nan 0.000 0.450 193 G N 0.374 109.286 108.800 0.186 0.000 2.422 193 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.218 193 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.218 193 G C 1.382 176.401 174.900 0.199 0.000 1.146 193 G CA 0.878 46.073 45.100 0.158 0.000 0.769 193 G HN 0.303 nan 8.290 nan 0.000 0.547 194 Y N 0.408 120.790 120.300 0.137 0.000 2.163 194 Y HA -0.033 4.515 4.550 -0.003 0.000 0.288 194 Y C 2.376 178.335 175.900 0.098 0.000 1.136 194 Y CA 1.655 59.839 58.100 0.141 0.000 1.147 194 Y CB -0.193 38.299 38.460 0.054 0.000 0.987 194 Y HN 0.167 nan 8.280 nan 0.000 0.509 195 F N -0.477 119.671 119.950 0.329 0.000 2.206 195 F HA -0.211 4.312 4.527 -0.006 0.000 0.298 195 F C 2.425 178.312 175.800 0.145 0.000 1.090 195 F CA 1.258 59.354 58.000 0.160 0.000 1.323 195 F CB -0.409 38.544 39.000 -0.078 0.000 1.028 195 F HN 0.061 nan 8.300 nan 0.000 0.492 196 M N -0.291 119.464 119.600 0.258 0.000 2.117 196 M HA -0.143 4.334 4.480 -0.005 0.000 0.262 196 M C 2.531 178.902 176.300 0.119 0.000 1.065 196 M CA 1.880 57.280 55.300 0.166 0.000 1.114 196 M CB -1.157 31.511 32.600 0.113 0.000 1.361 196 M HN 0.298 nan 8.290 nan 0.000 0.408 197 G N -0.924 107.905 108.800 0.048 0.000 2.424 197 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.214 197 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.214 197 G C 1.179 175.991 174.900 -0.146 0.000 1.202 197 G CA 0.400 45.445 45.100 -0.091 0.000 0.793 197 G HN 0.470 nan 8.290 nan 0.000 0.534 198 H N -0.693 118.315 119.070 -0.102 0.000 2.560 198 H HA 0.014 4.569 4.556 -0.001 0.000 0.283 198 H C 0.599 175.836 175.328 -0.152 0.000 1.028 198 H CA 0.806 56.770 56.048 -0.141 0.000 1.221 198 H CB 0.114 29.713 29.762 -0.271 0.000 1.363 198 H HN 0.386 nan 8.280 nan 0.000 0.594 199 F N -1.069 118.899 119.950 0.030 0.000 2.817 199 F HA 0.399 4.921 4.527 -0.008 0.000 0.319 199 F C 0.990 176.807 175.800 0.028 0.000 1.136 199 F CA -0.187 57.846 58.000 0.055 0.000 1.177 199 F CB 0.287 39.358 39.000 0.118 0.000 1.088 199 F HN -0.068 nan 8.300 nan 0.000 0.520 200 A N 0.992 123.879 122.820 0.112 0.000 2.364 200 A HA -0.209 4.107 4.320 -0.005 0.000 0.288 200 A C -0.172 177.468 177.584 0.093 0.000 1.433 200 A CA 0.287 52.361 52.037 0.063 0.000 0.757 200 A CB -2.067 16.944 19.000 0.019 0.000 1.098 200 A HN 0.212 nan 8.150 nan 0.000 0.380 201 L N 0.290 121.585 121.223 0.120 0.000 2.371 201 L HA 0.424 4.760 4.340 -0.005 0.000 0.272 201 L C -0.561 176.346 176.870 0.062 0.000 1.124 201 L CA -1.062 53.837 54.840 0.100 0.000 0.816 201 L CB 0.349 42.475 42.059 0.111 0.000 1.129 201 L HN 0.196 nan 8.230 nan 0.000 0.448 202 P HA 0.016 nan 4.420 nan 0.000 0.218 202 P C -0.286 177.033 177.300 0.031 0.000 1.152 202 P CA 0.659 63.779 63.100 0.033 0.000 0.826 202 P CB 0.286 32.003 31.700 0.028 0.000 0.790 203 T N -4.820 109.754 114.554 0.032 0.000 2.906 203 T HA 0.555 4.902 4.350 -0.005 0.000 0.295 203 T C -3.089 171.630 174.700 0.032 0.000 1.075 203 T CA -2.440 59.677 62.100 0.028 0.000 1.005 203 T CB 2.149 71.028 68.868 0.019 0.000 1.136 203 T HN -0.243 nan 8.240 nan 0.000 0.498 204 P HA 0.423 nan 4.420 nan 0.000 0.277 204 P C -2.715 174.585 177.300 -0.001 0.000 1.240 204 P CA -1.427 61.694 63.100 0.034 0.000 0.798 204 P CB -0.569 31.158 31.700 0.045 0.000 0.979 205 P HA 0.090 nan 4.420 nan 0.000 0.270 205 P C -0.291 176.969 177.300 -0.066 0.000 1.223 205 P CA -0.223 62.819 63.100 -0.097 0.000 0.785 205 P CB 0.187 31.754 31.700 -0.221 0.000 0.923 206 L N 2.510 123.692 121.223 -0.068 0.000 2.360 206 L HA 0.230 4.567 4.340 -0.005 0.000 0.276 206 L C -0.984 175.857 176.870 -0.049 0.000 1.121 206 L CA 0.138 54.954 54.840 -0.040 0.000 0.845 206 L CB -0.438 41.602 42.059 -0.033 0.000 1.143 206 L HN 0.102 nan 8.230 nan 0.000 0.452 207 L N 6.564 127.779 121.223 -0.013 0.000 2.295 207 L HA 0.448 4.784 4.340 -0.005 0.000 0.285 207 L C -0.413 176.479 176.870 0.035 0.000 1.035 207 L CA -0.164 54.677 54.840 0.002 0.000 0.806 207 L CB 1.466 43.546 42.059 0.035 0.000 1.214 207 L HN 0.433 nan 8.230 nan 0.000 0.426 208 I N 3.134 123.717 120.570 0.022 0.000 2.297 208 I HA 0.172 4.338 4.170 -0.005 0.000 0.291 208 I C 0.088 176.264 176.117 0.100 0.000 1.033 208 I CA -0.360 60.972 61.300 0.055 0.000 1.253 208 I CB 0.549 38.558 38.000 0.015 0.000 1.396 208 I HN 0.612 nan 8.210 nan 0.000 0.476 209 H N 4.315 123.413 119.070 0.047 0.000 2.604 209 H HA 0.231 4.783 4.556 -0.006 0.000 0.306 209 H C 1.063 176.434 175.328 0.071 0.000 1.075 209 H CA -0.021 56.066 56.048 0.066 0.000 1.357 209 H CB 1.246 31.049 29.762 0.069 0.000 1.426 209 H HN 0.620 nan 8.280 nan 0.000 0.470 210 S N 2.799 118.566 115.700 0.111 0.000 2.368 210 S HA -0.154 4.312 4.470 -0.005 0.000 0.225 210 S C 2.253 177.011 174.600 0.262 0.000 1.030 210 S CA 1.194 59.483 58.200 0.150 0.000 0.999 210 S CB -0.324 62.910 63.200 0.057 0.000 0.844 210 S HN 0.931 nan 8.310 nan 0.000 0.459 211 G N 2.148 111.238 108.800 0.483 0.000 2.453 211 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.215 211 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.215 211 G C 0.994 176.038 174.900 0.240 0.000 1.201 211 G CA 1.106 46.436 45.100 0.383 0.000 0.784 211 G HN 0.409 nan 8.290 nan 0.000 0.545 212 D N 1.150 121.643 120.400 0.155 0.000 2.182 212 D HA -0.059 4.578 4.640 -0.005 0.000 0.201 212 D C 2.738 179.102 176.300 0.107 0.000 0.986 212 D CA 1.212 55.226 54.000 0.024 0.000 0.847 212 D CB -0.438 40.305 40.800 -0.096 0.000 0.942 212 D HN 0.332 nan 8.370 nan 0.000 0.467 213 A N 0.743 123.656 122.820 0.154 0.000 1.873 213 A HA -0.118 4.198 4.320 -0.005 0.000 0.215 213 A C 2.263 179.947 177.584 0.166 0.000 1.186 213 A CA 0.803 52.923 52.037 0.139 0.000 0.616 213 A CB -0.671 18.401 19.000 0.120 0.000 0.823 213 A HN 0.193 nan 8.150 nan 0.000 0.442 214 I N -0.465 120.207 120.570 0.170 0.000 2.226 214 I HA -0.176 3.991 4.170 -0.005 0.000 0.245 214 I C 2.295 178.581 176.117 0.281 0.000 1.100 214 I CA 1.241 62.670 61.300 0.215 0.000 1.374 214 I CB -0.098 38.007 38.000 0.175 0.000 1.057 214 I HN 0.123 nan 8.210 nan 0.000 0.413 215 V N 0.700 120.742 119.914 0.214 0.000 2.233 215 V HA -0.334 3.783 4.120 -0.005 0.000 0.247 215 V C 2.403 178.595 176.094 0.164 0.000 1.050 215 V CA 2.403 64.815 62.300 0.187 0.000 1.010 215 V CB -0.786 31.111 31.823 0.125 0.000 0.637 215 V HN 0.471 nan 8.190 nan 0.000 0.444 216 E N -0.983 119.304 120.200 0.143 0.000 2.070 216 E HA -0.310 4.037 4.350 -0.005 0.000 0.197 216 E C 2.119 178.806 176.600 0.145 0.000 1.004 216 E CA 2.080 58.550 56.400 0.117 0.000 0.805 216 E CB -0.388 29.377 29.700 0.108 0.000 0.744 216 E HN 0.741 nan 8.360 nan 0.000 0.451 217 Y N 1.238 121.583 120.300 0.075 0.000 2.128 217 Y HA -0.258 4.289 4.550 -0.006 0.000 0.284 217 Y C 2.008 177.968 175.900 0.100 0.000 1.154 217 Y CA 1.290 59.434 58.100 0.073 0.000 1.149 217 Y CB -0.226 38.282 38.460 0.081 0.000 0.976 217 Y HN -0.012 nan 8.280 nan 0.000 0.505 218 L N 0.695 122.018 121.223 0.167 0.000 2.131 218 L HA -0.220 4.117 4.340 -0.005 0.000 0.210 218 L C 2.352 179.291 176.870 0.115 0.000 1.092 218 L CA 1.671 56.627 54.840 0.193 0.000 0.759 218 L CB -1.234 41.049 42.059 0.374 0.000 0.903 218 L HN 0.403 nan 8.230 nan 0.000 0.435 219 Q N -1.610 118.220 119.800 0.050 0.000 2.123 219 Q HA -0.225 4.112 4.340 -0.005 0.000 0.199 219 Q C 2.084 178.063 176.000 -0.035 0.000 0.966 219 Q CA 1.115 56.923 55.803 0.008 0.000 0.845 219 Q CB 0.025 28.766 28.738 0.004 0.000 0.907 219 Q HN 0.446 nan 8.270 nan 0.000 0.439 220 Q N 1.632 121.384 119.800 -0.080 0.000 1.917 220 Q HA -0.213 4.124 4.340 -0.005 0.000 0.205 220 Q C 1.917 177.785 176.000 -0.221 0.000 0.988 220 Q CA 1.974 57.700 55.803 -0.127 0.000 0.851 220 Q CB -0.132 28.529 28.738 -0.129 0.000 0.916 220 Q HN 0.126 nan 8.270 nan 0.000 0.424 221 K N -1.359 118.786 120.400 -0.426 0.000 2.089 221 K HA -0.184 4.132 4.320 -0.005 0.000 0.210 221 K C -0.299 175.910 176.600 -0.652 0.000 1.048 221 K CA 1.410 57.316 56.287 -0.636 0.000 0.926 221 K CB -0.090 31.801 32.500 -1.015 0.000 0.714 221 K HN 0.344 nan 8.250 nan 0.000 0.448 222 Y N 0.120 120.347 120.300 -0.122 0.000 2.863 222 Y HA 0.428 4.975 4.550 -0.006 0.000 0.348 222 Y C -0.393 175.466 175.900 -0.068 0.000 1.028 222 Y CA -0.934 57.126 58.100 -0.065 0.000 1.213 222 Y CB 0.980 39.423 38.460 -0.027 0.000 1.120 222 Y HN 0.035 nan 8.280 nan 0.000 0.598 223 A N 4.374 127.211 122.820 0.028 0.000 2.577 223 A HA 0.011 4.328 4.320 -0.005 0.000 0.289 223 A C 0.237 177.829 177.584 0.015 0.000 1.337 223 A CA 0.458 52.499 52.037 0.007 0.000 1.022 223 A CB -1.020 17.977 19.000 -0.005 0.000 0.960 223 A HN 0.772 nan 8.150 nan 0.000 0.570 224 L N 1.280 122.500 121.223 -0.004 0.000 2.456 224 L HA 0.712 5.049 4.340 -0.005 0.000 0.257 224 L C 0.743 177.595 176.870 -0.030 0.000 1.162 224 L CA 0.175 54.989 54.840 -0.042 0.000 0.808 224 L CB 0.768 42.751 42.059 -0.126 0.000 1.136 224 L HN 0.812 nan 8.230 nan 0.000 0.466 232 P HA -0.204 nan 4.420 nan 0.000 0.229 232 P C -1.586 175.789 177.300 0.125 0.000 1.028 232 P CA 1.147 64.350 63.100 0.171 0.000 0.829 232 P CB -0.076 31.695 31.700 0.118 0.000 0.734 233 K N 1.875 122.339 120.400 0.106 0.000 2.579 233 K HA 0.455 4.772 4.320 -0.005 0.000 0.250 233 K C -0.523 176.098 176.600 0.035 0.000 0.952 233 K CA -0.924 55.407 56.287 0.073 0.000 0.857 233 K CB 1.844 34.391 32.500 0.077 0.000 1.123 233 K HN 0.008 nan 8.250 nan 0.000 0.433 234 V N 1.595 121.496 119.914 -0.021 0.000 2.612 234 V HA 0.369 4.486 4.120 -0.005 0.000 0.301 234 V C -0.118 175.854 176.094 -0.203 0.000 1.046 234 V CA -0.746 61.452 62.300 -0.170 0.000 0.946 234 V CB 1.643 33.227 31.823 -0.398 0.000 1.003 234 V HN 0.753 nan 8.190 nan 0.000 0.459 235 E N 2.141 122.204 120.200 -0.229 0.000 2.216 235 E HA 0.488 4.834 4.350 -0.005 0.000 0.260 235 E C -1.779 174.759 176.600 -0.102 0.000 0.880 235 E CA -0.546 55.816 56.400 -0.063 0.000 0.765 235 E CB 1.176 30.960 29.700 0.139 0.000 1.174 235 E HN 0.521 nan 8.360 nan 0.000 0.417 236 F N 3.260 123.270 119.950 0.099 0.000 2.394 236 F HA 0.390 4.914 4.527 -0.006 0.000 0.340 236 F C 0.590 176.334 175.800 -0.094 0.000 1.105 236 F CA -0.260 57.825 58.000 0.142 0.000 1.124 236 F CB 0.987 40.044 39.000 0.095 0.000 1.145 236 F HN 0.354 nan 8.300 nan 0.000 0.505 237 H N 1.335 120.657 119.070 0.421 0.000 2.771 237 H HA 0.765 5.318 4.556 -0.005 0.000 0.361 237 H C -0.964 174.526 175.328 0.269 0.000 1.108 237 H CA -0.913 55.315 56.048 0.301 0.000 1.201 237 H CB 2.017 31.932 29.762 0.255 0.000 1.681 237 H HN 0.753 nan 8.280 nan 0.000 0.534 238 A N 1.252 124.238 122.820 0.277 0.000 2.527 238 A HA 0.429 4.745 4.320 -0.005 0.000 0.293 238 A C 0.601 178.274 177.584 0.148 0.000 1.117 238 A CA -0.368 51.738 52.037 0.115 0.000 0.723 238 A CB 2.067 21.104 19.000 0.061 0.000 1.313 238 A HN 0.609 nan 8.150 nan 0.000 0.411 239 S N -0.116 115.601 115.700 0.027 0.000 2.404 239 S HA 0.218 4.684 4.470 -0.005 0.000 0.223 239 S C 1.186 175.779 174.600 -0.011 0.000 1.040 239 S CA 1.358 59.591 58.200 0.055 0.000 0.957 239 S CB -0.330 62.859 63.200 -0.019 0.000 0.826 239 S HN 1.237 nan 8.310 nan 0.000 0.491 240 G N 0.476 109.237 108.800 -0.065 0.000 2.509 240 G HA2 0.229 4.186 3.960 -0.005 0.000 0.269 240 G HA3 0.229 4.186 3.960 -0.005 0.000 0.269 240 G C -0.790 174.040 174.900 -0.118 0.000 1.416 240 G CA -0.485 44.546 45.100 -0.115 0.000 1.052 240 G HN 0.316 nan 8.290 nan 0.000 0.542 241 D N -0.230 120.023 120.400 -0.245 0.000 2.426 241 D HA -0.073 4.564 4.640 -0.005 0.000 0.261 241 D C 1.511 177.795 176.300 -0.025 0.000 1.245 241 D CA -0.055 53.803 54.000 -0.236 0.000 0.917 241 D CB 1.355 41.747 40.800 -0.679 0.000 1.123 241 D HN -0.009 nan 8.370 nan 0.000 0.508 242 V N 5.772 125.702 119.914 0.027 0.000 2.515 242 V HA -0.226 3.890 4.120 -0.005 0.000 0.250 242 V C 2.189 178.343 176.094 0.100 0.000 1.058 242 V CA 1.689 64.037 62.300 0.080 0.000 1.064 242 V CB -0.329 31.540 31.823 0.078 0.000 0.675 242 V HN 0.703 nan 8.190 nan 0.000 0.461 243 I N -1.236 119.406 120.570 0.120 0.000 2.394 243 I HA -0.144 4.023 4.170 -0.005 0.000 0.251 243 I C 1.958 178.201 176.117 0.210 0.000 1.136 243 I CA 1.791 63.171 61.300 0.134 0.000 1.425 243 I CB -0.604 37.486 38.000 0.149 0.000 1.079 243 I HN 0.370 nan 8.210 nan 0.000 0.425 244 W N 0.553 121.841 121.300 -0.020 0.000 2.363 244 W HA -0.077 4.580 4.660 -0.005 0.000 0.296 244 W C 2.457 178.964 176.519 -0.021 0.000 1.212 244 W CA 1.599 58.934 57.345 -0.016 0.000 1.260 244 W CB -0.904 28.551 29.460 -0.008 0.000 1.131 244 W HN 0.218 nan 8.180 nan 0.000 0.530 245 L N 0.198 121.547 121.223 0.210 0.000 2.044 245 L HA -0.142 4.195 4.340 -0.005 0.000 0.205 245 L C 2.273 179.157 176.870 0.024 0.000 1.075 245 L CA 1.863 56.774 54.840 0.119 0.000 0.747 245 L CB -0.651 41.476 42.059 0.114 0.000 0.903 245 L HN -0.115 nan 8.230 nan 0.000 0.435 246 E N -0.659 119.476 120.200 -0.109 0.000 2.160 246 E HA -0.283 4.064 4.350 -0.005 0.000 0.195 246 E C 2.288 178.709 176.600 -0.298 0.000 0.991 246 E CA 1.057 57.213 56.400 -0.407 0.000 0.810 246 E CB -0.009 29.513 29.700 -0.296 0.000 0.742 246 E HN 0.316 nan 8.360 nan 0.000 0.466 247 R N 0.048 120.477 120.500 -0.118 0.000 2.120 247 R HA -0.136 4.200 4.340 -0.005 0.000 0.234 247 R C 2.207 178.480 176.300 -0.046 0.000 1.123 247 R CA 1.200 57.246 56.100 -0.089 0.000 0.975 247 R CB 0.167 30.421 30.300 -0.076 0.000 0.866 247 R HN 0.164 nan 8.270 nan 0.000 0.446 248 Q N -0.398 119.424 119.800 0.038 0.000 2.123 248 Q HA -0.062 4.274 4.340 -0.005 0.000 0.199 248 Q C 2.128 178.238 176.000 0.184 0.000 0.966 248 Q CA 1.333 57.268 55.803 0.221 0.000 0.845 248 Q CB -0.244 28.669 28.738 0.290 0.000 0.907 248 Q HN 0.356 nan 8.270 nan 0.000 0.439 249 A N 2.147 124.823 122.820 -0.240 0.000 1.927 249 A HA -0.246 4.071 4.320 -0.005 0.000 0.220 249 A C 2.055 179.433 177.584 -0.342 0.000 1.185 249 A CA 1.703 53.211 52.037 -0.882 0.000 0.639 249 A CB -0.328 17.887 19.000 -1.308 0.000 0.820 249 A HN 0.149 nan 8.150 nan 0.000 0.451 250 K N -0.276 119.997 120.400 -0.211 0.000 2.074 250 K HA -0.181 4.136 4.320 -0.005 0.000 0.209 250 K C 1.790 178.372 176.600 -0.031 0.000 1.048 250 K CA 1.859 58.080 56.287 -0.110 0.000 0.926 250 K CB -0.468 31.977 32.500 -0.092 0.000 0.713 250 K HN 0.557 nan 8.250 nan 0.000 0.444 251 E N -0.544 119.679 120.200 0.037 0.000 2.076 251 E HA -0.078 4.269 4.350 -0.005 0.000 0.190 251 E C 1.961 178.586 176.600 0.042 0.000 0.979 251 E CA 0.821 57.236 56.400 0.025 0.000 0.807 251 E CB -0.234 29.470 29.700 0.007 0.000 0.761 251 E HN 0.296 nan 8.360 nan 0.000 0.454 252 W N 0.626 121.905 121.300 -0.035 0.000 2.354 252 W HA -0.056 4.602 4.660 -0.002 0.000 0.315 252 W C 1.814 178.318 176.519 -0.026 0.000 1.206 252 W CA 0.850 58.200 57.345 0.009 0.000 1.290 252 W CB -0.635 28.910 29.460 0.140 0.000 1.152 252 W HN 0.033 nan 8.180 nan 0.000 0.489 253 L N 0.762 122.068 121.223 0.140 0.000 2.551 253 L HA -0.028 4.309 4.340 -0.005 0.000 0.228 253 L C 1.042 177.927 176.870 0.025 0.000 1.153 253 L CA 0.258 55.123 54.840 0.042 0.000 0.851 253 L CB -0.998 41.018 42.059 -0.072 0.000 0.959 253 L HN -0.255 nan 8.230 nan 0.000 0.451 254 K N 2.160 122.570 120.400 0.017 0.000 2.356 254 K HA -0.142 4.175 4.320 -0.005 0.000 0.252 254 K C 0.194 176.795 176.600 0.002 0.000 1.187 254 K CA 0.248 56.534 56.287 -0.002 0.000 1.227 254 K CB -0.587 31.904 32.500 -0.015 0.000 0.758 254 K HN -0.061 nan 8.250 nan 0.000 0.510 255 L N 0.000 121.222 121.223 -0.002 0.000 2.949 255 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 255 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 255 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502