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 1ak2_1_A DATA FIRST_RESID 14 DATA SEQUENCE PKGVRAVLLG PPGAGKGTQA PKLAKNFCVc HLATGDMLRA MVASGSELGK DATA SEQUENCE KLKATMDAGK LVSDEMVLEL IEKNLETPPc KNGFLLDGFP RTVRQAEMLD DATA SEQUENCE DLMEKRKEKL DSVIEFSIPD SLLIRRITGR LIHPQSGRSY HEEFNPPKEP DATA SEQUENCE MKDDITGEPL IRRSDDNKKA LKIRLEAYHT QTTPLVEYYS KRGIHSAIDA DATA SEQUENCE SQTPDVVFAS ILAAFSKATS 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.308 177.300 0.013 0.000 1.155 14 P CA 0.000 63.110 63.100 0.017 0.000 0.800 14 P CB 0.000 31.712 31.700 0.020 0.000 0.726 15 K N 0.419 120.826 120.400 0.012 0.000 2.338 15 K HA 0.556 4.951 4.320 0.124 0.000 0.290 15 K C 0.173 176.783 176.600 0.017 0.000 1.069 15 K CA 0.320 56.609 56.287 0.003 0.000 0.941 15 K CB 0.018 32.519 32.500 0.002 0.000 1.023 15 K HN 0.617 nan 8.250 nan 0.000 0.477 16 G N 2.634 111.424 108.800 -0.016 0.000 3.244 16 G HA2 0.423 4.457 3.960 0.124 0.000 0.197 16 G HA3 0.423 4.457 3.960 0.124 0.000 0.197 16 G C -1.124 173.670 174.900 -0.177 0.000 1.531 16 G CA -0.189 44.907 45.100 -0.007 0.000 0.747 16 G HN 0.525 nan 8.290 nan 0.000 0.763 17 V N -0.360 119.364 119.914 -0.318 0.000 3.120 17 V HA 0.741 4.935 4.120 0.124 0.000 0.303 17 V C -1.691 174.042 176.094 -0.601 0.000 1.238 17 V CA -0.953 61.002 62.300 -0.576 0.000 1.008 17 V CB 2.321 33.497 31.823 -1.078 0.000 1.064 17 V HN 0.575 nan 8.190 nan 0.000 0.434 18 R N 3.437 123.525 120.500 -0.688 0.000 2.412 18 R HA 0.813 5.228 4.340 0.124 0.000 0.304 18 R C -0.689 175.129 176.300 -0.804 0.000 1.066 18 R CA -0.017 55.490 56.100 -0.988 0.000 0.923 18 R CB 1.678 31.503 30.300 -0.791 0.000 1.156 18 R HN 0.931 nan 8.270 nan 0.000 0.513 19 A N 2.146 124.530 122.820 -0.727 0.000 2.469 19 A HA 0.751 5.145 4.320 0.124 0.000 0.299 19 A C -0.998 176.556 177.584 -0.051 0.000 1.098 19 A CA -0.631 51.192 52.037 -0.357 0.000 0.737 19 A CB 1.879 20.640 19.000 -0.399 0.000 1.312 19 A HN 0.343 nan 8.150 nan 0.000 0.414 20 V N 1.710 121.645 119.914 0.035 0.000 2.495 20 V HA 0.464 4.659 4.120 0.124 0.000 0.298 20 V C -0.590 175.597 176.094 0.155 0.000 1.031 20 V CA -0.336 62.043 62.300 0.132 0.000 0.871 20 V CB 1.451 33.312 31.823 0.063 0.000 0.988 20 V HN 0.717 nan 8.190 nan 0.000 0.432 21 L N 5.972 127.318 121.223 0.205 0.000 2.313 21 L HA 0.631 5.046 4.340 0.124 0.000 0.283 21 L C -0.838 176.150 176.870 0.197 0.000 1.013 21 L CA -0.404 54.578 54.840 0.236 0.000 0.816 21 L CB 1.573 43.768 42.059 0.226 0.000 1.236 21 L HN 0.385 nan 8.230 nan 0.000 0.419 22 L N 2.755 124.128 121.223 0.249 0.000 2.365 22 L HA 0.948 5.362 4.340 0.124 0.000 0.273 22 L C 0.097 177.126 176.870 0.265 0.000 1.000 22 L CA -0.543 54.446 54.840 0.248 0.000 0.819 22 L CB 2.117 44.348 42.059 0.287 0.000 1.284 22 L HN 0.742 nan 8.230 nan 0.000 0.418 23 G N 2.144 111.056 108.800 0.187 0.000 2.556 23 G HA2 0.452 4.486 3.960 0.124 0.000 0.294 23 G HA3 0.452 4.486 3.960 0.124 0.000 0.294 23 G C -3.299 171.391 174.900 -0.350 0.000 1.516 23 G CA -0.590 44.526 45.100 0.028 0.000 0.824 23 G HN 0.266 nan 8.290 nan 0.000 0.535 24 P HA 0.374 nan 4.420 nan 0.000 0.274 24 P C -2.759 174.227 177.300 -0.523 0.000 1.246 24 P CA -1.316 61.064 63.100 -1.199 0.000 0.795 24 P CB 0.481 31.571 31.700 -1.017 0.000 1.006 25 P HA 0.124 nan 4.420 nan 0.000 0.267 25 P C 0.881 178.063 177.300 -0.197 0.000 1.205 25 P CA 1.224 64.191 63.100 -0.221 0.000 0.765 25 P CB -0.210 31.397 31.700 -0.155 0.000 0.828 26 G N 2.712 111.411 108.800 -0.168 0.000 2.143 26 G HA2 -0.259 3.776 3.960 0.124 0.000 0.249 26 G HA3 -0.259 3.776 3.960 0.124 0.000 0.249 26 G C 0.930 175.726 174.900 -0.173 0.000 0.981 26 G CA 0.220 45.225 45.100 -0.157 0.000 0.665 26 G HN 0.665 nan 8.290 nan 0.000 0.528 27 A N -0.521 122.192 122.820 -0.178 0.000 2.132 27 A HA 0.585 4.980 4.320 0.124 0.000 0.213 27 A C 2.435 179.980 177.584 -0.065 0.000 1.154 27 A CA 1.960 53.930 52.037 -0.112 0.000 0.753 27 A CB -0.186 18.757 19.000 -0.095 0.000 0.826 27 A HN 2.430 nan 8.150 nan 0.000 0.469 28 G N -0.695 108.009 108.800 -0.160 0.000 2.143 28 G HA2 -0.192 3.843 3.960 0.124 0.000 0.175 28 G HA3 -0.192 3.843 3.960 0.124 0.000 0.175 28 G C 0.797 175.547 174.900 -0.251 0.000 1.004 28 G CA 0.484 45.519 45.100 -0.109 0.000 0.671 28 G HN 0.412 nan 8.290 nan 0.000 0.512 29 K N 0.092 120.155 120.400 -0.563 0.000 2.025 29 K HA 0.006 4.401 4.320 0.124 0.000 0.207 29 K C 2.758 179.214 176.600 -0.240 0.000 1.049 29 K CA 1.269 57.146 56.287 -0.683 0.000 0.933 29 K CB -0.369 31.755 32.500 -0.628 0.000 0.714 29 K HN 0.372 nan 8.250 nan 0.000 0.438 30 G N 0.674 109.382 108.800 -0.153 0.000 2.450 30 G HA2 -0.244 3.791 3.960 0.124 0.000 0.220 30 G HA3 -0.244 3.791 3.960 0.124 0.000 0.220 30 G C 1.455 176.326 174.900 -0.048 0.000 1.130 30 G CA 1.313 46.381 45.100 -0.052 0.000 0.760 30 G HN 0.235 nan 8.290 nan 0.000 0.557 31 T N 0.383 114.906 114.554 -0.051 0.000 2.896 31 T HA -0.035 4.389 4.350 0.124 0.000 0.263 31 T C 2.508 177.216 174.700 0.012 0.000 1.050 31 T CA 1.088 63.173 62.100 -0.025 0.000 1.140 31 T CB -0.040 68.812 68.868 -0.026 0.000 0.877 31 T HN 0.187 nan 8.240 nan 0.000 0.457 32 Q N 0.750 120.588 119.800 0.063 0.000 2.123 32 Q HA 0.188 4.603 4.340 0.124 0.000 0.196 32 Q C 2.788 178.869 176.000 0.135 0.000 0.958 32 Q CA 1.132 57.045 55.803 0.182 0.000 0.841 32 Q CB -0.694 28.247 28.738 0.339 0.000 0.915 32 Q HN 0.516 nan 8.270 nan 0.000 0.455 33 A N 2.604 125.423 122.820 -0.002 0.000 1.903 33 A HA -0.182 4.212 4.320 0.124 0.000 0.219 33 A C -0.270 177.154 177.584 -0.266 0.000 1.191 33 A CA 2.008 53.947 52.037 -0.162 0.000 0.638 33 A CB -1.689 17.081 19.000 -0.384 0.000 0.823 33 A HN 0.306 nan 8.150 nan 0.000 0.451 34 P HA -0.131 nan 4.420 nan 0.000 0.221 34 P C 0.929 178.245 177.300 0.026 0.000 1.150 34 P CA 1.345 64.366 63.100 -0.132 0.000 0.800 34 P CB -0.102 31.564 31.700 -0.056 0.000 0.787 35 K N -0.188 120.258 120.400 0.076 0.000 2.062 35 K HA 0.004 4.399 4.320 0.124 0.000 0.205 35 K C 2.359 179.176 176.600 0.362 0.000 1.051 35 K CA 0.946 57.317 56.287 0.140 0.000 0.941 35 K CB -0.549 31.974 32.500 0.039 0.000 0.719 35 K HN 0.167 nan 8.250 nan 0.000 0.440 36 L N 0.785 122.277 121.223 0.447 0.000 2.093 36 L HA -0.158 4.257 4.340 0.124 0.000 0.208 36 L C 2.630 179.763 176.870 0.437 0.000 1.085 36 L CA 1.025 56.151 54.840 0.478 0.000 0.755 36 L CB -0.607 41.689 42.059 0.396 0.000 0.904 36 L HN 0.182 nan 8.230 nan 0.000 0.435 37 A N 0.150 123.135 122.820 0.275 0.000 1.877 37 A HA -0.226 4.168 4.320 0.124 0.000 0.216 37 A C 2.356 180.061 177.584 0.202 0.000 1.186 37 A CA 1.714 53.892 52.037 0.236 0.000 0.620 37 A CB -0.383 18.727 19.000 0.182 0.000 0.822 37 A HN 0.289 nan 8.150 nan 0.000 0.443 38 K N -0.491 119.999 120.400 0.149 0.000 2.147 38 K HA -0.141 4.254 4.320 0.124 0.000 0.205 38 K C 1.985 178.620 176.600 0.058 0.000 1.049 38 K CA 1.178 57.521 56.287 0.093 0.000 0.936 38 K CB -0.264 32.271 32.500 0.059 0.000 0.722 38 K HN 0.585 nan 8.250 nan 0.000 0.446 39 N N 0.044 118.775 118.700 0.051 0.000 2.188 39 N HA -0.118 4.696 4.740 0.124 0.000 0.184 39 N C 0.903 176.201 175.510 -0.353 0.000 1.018 39 N CA 1.090 54.044 53.050 -0.159 0.000 0.858 39 N CB 0.137 38.503 38.487 -0.202 0.000 0.989 39 N HN 0.075 nan 8.380 nan 0.000 0.426 40 F N 0.095 120.094 119.950 0.082 0.000 2.678 40 F HA 0.317 4.919 4.527 0.124 0.000 0.305 40 F C 0.885 176.698 175.800 0.023 0.000 1.090 40 F CA -0.349 57.673 58.000 0.036 0.000 1.272 40 F CB -0.152 38.849 39.000 0.002 0.000 1.060 40 F HN -0.033 nan 8.300 nan 0.000 0.576 41 C N 1.700 121.095 119.300 0.159 0.000 4.167 41 C HA -0.059 4.475 4.460 0.124 0.000 0.302 41 C C 0.654 175.716 174.990 0.120 0.000 1.384 41 C CA -0.297 58.789 59.018 0.113 0.000 2.041 41 C CB -3.381 24.406 27.740 0.077 0.000 1.303 41 C HN 0.312 nan 8.230 nan 0.000 0.718 42 V N -2.171 117.832 119.914 0.148 0.000 3.113 42 V HA 0.912 5.106 4.120 0.124 0.000 0.316 42 V C 0.623 176.809 176.094 0.154 0.000 1.125 42 V CA -0.482 61.895 62.300 0.130 0.000 1.026 42 V CB 1.532 33.409 31.823 0.091 0.000 1.080 42 V HN 0.919 nan 8.190 nan 0.000 0.444 43 c N 1.090 119.790 118.600 0.167 0.000 2.401 43 c HA 0.599 5.244 4.570 0.124 0.000 0.365 43 c C 0.370 174.604 174.090 0.240 0.000 1.250 43 c CA -0.456 55.977 56.329 0.173 0.000 2.131 43 c CB -0.642 41.945 42.510 0.128 0.000 2.445 43 c HN 1.204 nan 8.230 nan 0.000 0.550 44 H N 3.101 122.238 119.070 0.113 0.000 2.652 44 H HA 0.515 5.144 4.556 0.122 0.000 0.298 44 H C -1.129 174.250 175.328 0.085 0.000 1.076 44 H CA -0.614 55.503 56.048 0.114 0.000 1.360 44 H CB 0.480 30.302 29.762 0.100 0.000 1.421 44 H HN 0.758 nan 8.280 nan 0.000 0.464 45 L N 5.431 126.645 121.223 -0.015 0.000 2.316 45 L HA 0.529 4.944 4.340 0.124 0.000 0.280 45 L C -0.394 176.368 176.870 -0.179 0.000 1.006 45 L CA -0.666 54.089 54.840 -0.142 0.000 0.836 45 L CB 1.469 43.486 42.059 -0.069 0.000 1.221 45 L HN 0.615 nan 8.230 nan 0.000 0.418 46 A N 1.218 123.872 122.820 -0.277 0.000 2.355 46 A HA 0.557 4.952 4.320 0.124 0.000 0.317 46 A C 0.938 178.452 177.584 -0.116 0.000 1.094 46 A CA -0.155 51.789 52.037 -0.154 0.000 0.764 46 A CB 1.361 20.252 19.000 -0.181 0.000 1.230 46 A HN 0.832 nan 8.150 nan 0.000 0.448 47 T N 0.515 115.030 114.554 -0.065 0.000 2.665 47 T HA -0.169 4.256 4.350 0.124 0.000 0.268 47 T C 1.919 176.580 174.700 -0.066 0.000 1.035 47 T CA 2.219 64.271 62.100 -0.080 0.000 1.151 47 T CB -0.871 67.984 68.868 -0.022 0.000 0.862 47 T HN 1.096 nan 8.240 nan 0.000 0.438 48 G N 1.529 110.305 108.800 -0.040 0.000 2.440 48 G HA2 -0.211 3.824 3.960 0.124 0.000 0.218 48 G HA3 -0.211 3.824 3.960 0.124 0.000 0.218 48 G C 1.452 176.323 174.900 -0.048 0.000 1.154 48 G CA 1.053 46.133 45.100 -0.034 0.000 0.767 48 G HN 0.517 nan 8.290 nan 0.000 0.552 49 D N 0.264 120.626 120.400 -0.065 0.000 2.149 49 D HA -0.025 4.690 4.640 0.124 0.000 0.201 49 D C 2.650 178.903 176.300 -0.077 0.000 0.972 49 D CA 0.671 54.629 54.000 -0.070 0.000 0.835 49 D CB -0.151 40.593 40.800 -0.094 0.000 0.966 49 D HN 0.311 nan 8.370 nan 0.000 0.476 50 M N 0.232 119.773 119.600 -0.099 0.000 2.175 50 M HA -0.096 4.459 4.480 0.124 0.000 0.264 50 M C 2.337 178.586 176.300 -0.084 0.000 1.063 50 M CA 0.867 56.105 55.300 -0.102 0.000 1.119 50 M CB -0.129 32.389 32.600 -0.138 0.000 1.377 50 M HN -0.012 nan 8.290 nan 0.000 0.415 51 L N -0.459 120.718 121.223 -0.077 0.000 2.017 51 L HA -0.215 4.200 4.340 0.124 0.000 0.208 51 L C 2.713 179.555 176.870 -0.047 0.000 1.073 51 L CA 1.412 56.215 54.840 -0.061 0.000 0.745 51 L CB -0.529 41.500 42.059 -0.051 0.000 0.894 51 L HN 0.255 nan 8.230 nan 0.000 0.432 52 R N -0.283 120.192 120.500 -0.042 0.000 2.073 52 R HA -0.161 4.253 4.340 0.124 0.000 0.234 52 R C 2.390 178.671 176.300 -0.032 0.000 1.134 52 R CA 1.456 57.537 56.100 -0.032 0.000 0.952 52 R CB -0.587 29.697 30.300 -0.028 0.000 0.850 52 R HN 0.366 nan 8.270 nan 0.000 0.433 53 A N 0.987 123.784 122.820 -0.037 0.000 1.902 53 A HA -0.216 4.179 4.320 0.124 0.000 0.217 53 A C 2.124 179.688 177.584 -0.035 0.000 1.181 53 A CA 1.527 53.544 52.037 -0.034 0.000 0.623 53 A CB -0.389 18.588 19.000 -0.038 0.000 0.818 53 A HN 0.215 nan 8.150 nan 0.000 0.443 54 M N -0.298 119.277 119.600 -0.043 0.000 2.117 54 M HA -0.058 4.497 4.480 0.124 0.000 0.262 54 M C 1.922 178.202 176.300 -0.033 0.000 1.065 54 M CA 1.647 56.922 55.300 -0.042 0.000 1.114 54 M CB -0.646 31.922 32.600 -0.053 0.000 1.361 54 M HN 0.105 nan 8.290 nan 0.000 0.408 55 V N 0.327 120.222 119.914 -0.032 0.000 2.407 55 V HA -0.239 3.956 4.120 0.124 0.000 0.248 55 V C 2.506 178.588 176.094 -0.021 0.000 1.055 55 V CA 1.753 64.037 62.300 -0.025 0.000 1.049 55 V CB -1.475 30.334 31.823 -0.024 0.000 0.662 55 V HN 0.625 nan 8.190 nan 0.000 0.455 56 A N 0.556 123.364 122.820 -0.021 0.000 1.897 56 A HA -0.179 4.215 4.320 0.124 0.000 0.215 56 A C 2.543 180.117 177.584 -0.016 0.000 1.181 56 A CA 1.923 53.950 52.037 -0.017 0.000 0.620 56 A CB -0.816 18.174 19.000 -0.016 0.000 0.821 56 A HN 0.685 nan 8.150 nan 0.000 0.443 57 S N -1.048 114.640 115.700 -0.019 0.000 2.407 57 S HA 0.097 4.641 4.470 0.124 0.000 0.235 57 S C 1.699 176.290 174.600 -0.015 0.000 1.036 57 S CA 1.720 59.910 58.200 -0.017 0.000 1.013 57 S CB -1.022 62.166 63.200 -0.020 0.000 0.820 57 S HN 2.115 nan 8.310 nan 0.000 0.476 58 G N 0.699 109.490 108.800 -0.016 0.000 2.136 58 G HA2 -0.263 3.772 3.960 0.124 0.000 0.242 58 G HA3 -0.263 3.772 3.960 0.124 0.000 0.242 58 G C 0.179 175.070 174.900 -0.015 0.000 0.989 58 G CA 0.284 45.375 45.100 -0.014 0.000 0.682 58 G HN 1.196 nan 8.290 nan 0.000 0.522 59 S N -0.442 115.247 115.700 -0.017 0.000 2.617 59 S HA 0.482 5.027 4.470 0.124 0.000 0.259 59 S C 1.145 175.735 174.600 -0.017 0.000 1.301 59 S CA -0.069 58.121 58.200 -0.018 0.000 0.984 59 S CB 1.254 64.442 63.200 -0.021 0.000 0.954 59 S HN 0.138 nan 8.310 nan 0.000 0.572 60 E N -0.139 120.051 120.200 -0.017 0.000 2.204 60 E HA -0.034 4.391 4.350 0.124 0.000 0.194 60 E C 1.667 178.256 176.600 -0.019 0.000 0.989 60 E CA 0.466 56.856 56.400 -0.016 0.000 0.824 60 E CB -0.235 29.456 29.700 -0.014 0.000 0.756 60 E HN 0.591 nan 8.360 nan 0.000 0.477 61 L N -0.232 120.977 121.223 -0.023 0.000 2.095 61 L HA -0.047 4.368 4.340 0.124 0.000 0.204 61 L C 2.253 179.106 176.870 -0.028 0.000 1.080 61 L CA 1.285 56.109 54.840 -0.028 0.000 0.759 61 L CB -0.555 41.483 42.059 -0.035 0.000 0.914 61 L HN 0.151 nan 8.230 nan 0.000 0.439 62 G N -0.097 108.687 108.800 -0.027 0.000 2.440 62 G HA2 -0.277 3.758 3.960 0.124 0.000 0.218 62 G HA3 -0.277 3.758 3.960 0.124 0.000 0.218 62 G C 1.624 176.511 174.900 -0.021 0.000 1.154 62 G CA 0.677 45.761 45.100 -0.026 0.000 0.767 62 G HN 0.314 nan 8.290 nan 0.000 0.552 63 K N 0.144 120.533 120.400 -0.018 0.000 2.057 63 K HA -0.029 4.365 4.320 0.124 0.000 0.206 63 K C 2.430 179.021 176.600 -0.015 0.000 1.050 63 K CA 1.297 57.575 56.287 -0.015 0.000 0.935 63 K CB -0.113 32.379 32.500 -0.013 0.000 0.715 63 K HN 0.272 nan 8.250 nan 0.000 0.439 64 K N 1.231 121.621 120.400 -0.017 0.000 2.103 64 K HA -0.051 4.343 4.320 0.124 0.000 0.204 64 K C 2.025 178.615 176.600 -0.017 0.000 1.052 64 K CA 0.721 56.999 56.287 -0.016 0.000 0.945 64 K CB 0.068 32.558 32.500 -0.016 0.000 0.722 64 K HN 0.031 nan 8.250 nan 0.000 0.443 65 L N 0.778 121.988 121.223 -0.021 0.000 2.056 65 L HA -0.173 4.242 4.340 0.124 0.000 0.207 65 L C 2.503 179.362 176.870 -0.019 0.000 1.078 65 L CA 1.206 56.033 54.840 -0.023 0.000 0.749 65 L CB -0.360 41.681 42.059 -0.030 0.000 0.901 65 L HN 0.153 nan 8.230 nan 0.000 0.433 66 K N 0.564 120.953 120.400 -0.018 0.000 2.097 66 K HA -0.128 4.267 4.320 0.124 0.000 0.206 66 K C 1.960 178.553 176.600 -0.012 0.000 1.049 66 K CA 1.575 57.853 56.287 -0.015 0.000 0.933 66 K CB -0.281 32.211 32.500 -0.014 0.000 0.717 66 K HN 0.232 nan 8.250 nan 0.000 0.442 67 A N -0.258 122.555 122.820 -0.012 0.000 1.873 67 A HA -0.123 4.271 4.320 0.124 0.000 0.215 67 A C 2.265 179.844 177.584 -0.009 0.000 1.186 67 A CA 2.213 54.245 52.037 -0.010 0.000 0.616 67 A CB -1.203 17.791 19.000 -0.009 0.000 0.823 67 A HN 0.442 nan 8.150 nan 0.000 0.442 68 T N 0.296 114.845 114.554 -0.010 0.000 2.684 68 T HA -0.181 4.244 4.350 0.124 0.000 0.267 68 T C 1.966 176.661 174.700 -0.007 0.000 1.036 68 T CA 1.875 63.969 62.100 -0.008 0.000 1.148 68 T CB -0.338 68.524 68.868 -0.010 0.000 0.863 68 T HN 0.428 nan 8.240 nan 0.000 0.436 69 M N 0.859 120.454 119.600 -0.009 0.000 2.132 69 M HA -0.085 4.469 4.480 0.124 0.000 0.263 69 M C 2.064 178.360 176.300 -0.006 0.000 1.065 69 M CA 1.375 56.671 55.300 -0.007 0.000 1.122 69 M CB -0.480 32.114 32.600 -0.010 0.000 1.365 69 M HN 0.076 nan 8.290 nan 0.000 0.411 70 D N 0.860 121.256 120.400 -0.007 0.000 2.117 70 D HA -0.086 4.629 4.640 0.124 0.000 0.197 70 D C 1.764 178.061 176.300 -0.005 0.000 0.987 70 D CA 1.497 55.494 54.000 -0.006 0.000 0.829 70 D CB -0.128 40.668 40.800 -0.006 0.000 0.961 70 D HN 0.327 nan 8.370 nan 0.000 0.460 71 A N -0.388 122.429 122.820 -0.005 0.000 2.235 71 A HA 0.366 4.760 4.320 0.124 0.000 0.208 71 A C 1.734 179.316 177.584 -0.003 0.000 1.172 71 A CA 1.080 53.115 52.037 -0.004 0.000 0.786 71 A CB -0.424 18.573 19.000 -0.004 0.000 0.804 71 A HN 0.259 nan 8.150 nan 0.000 0.479 72 G N -0.364 108.434 108.800 -0.003 0.000 2.160 72 G HA2 -0.282 3.752 3.960 0.124 0.000 0.251 72 G HA3 -0.282 3.752 3.960 0.124 0.000 0.251 72 G C 0.161 175.060 174.900 -0.001 0.000 1.008 72 G CA 0.700 45.799 45.100 -0.002 0.000 0.724 72 G HN 0.637 nan 8.290 nan 0.000 0.514 73 K N -0.396 120.002 120.400 -0.002 0.000 2.090 73 K HA 0.636 5.031 4.320 0.124 0.000 0.250 73 K C 0.952 177.551 176.600 -0.001 0.000 1.004 73 K CA -0.677 55.609 56.287 -0.002 0.000 0.919 73 K CB 0.884 33.383 32.500 -0.003 0.000 1.045 73 K HN 0.385 nan 8.250 nan 0.000 0.471 74 L N -1.260 119.964 121.223 0.001 0.000 2.326 74 L HA 0.354 4.769 4.340 0.124 0.000 0.278 74 L C -0.222 176.649 176.870 0.003 0.000 1.092 74 L CA -1.130 53.712 54.840 0.003 0.000 0.810 74 L CB 0.735 42.797 42.059 0.005 0.000 1.153 74 L HN 0.124 nan 8.230 nan 0.000 0.439 75 V N 2.978 122.895 119.914 0.004 0.000 2.397 75 V HA 0.127 4.321 4.120 0.124 0.000 0.262 75 V C 0.980 177.080 176.094 0.010 0.000 1.047 75 V CA -0.068 62.233 62.300 0.001 0.000 1.003 75 V CB 0.311 32.132 31.823 -0.004 0.000 1.037 75 V HN 1.048 nan 8.190 nan 0.000 0.480 76 S N 3.106 118.810 115.700 0.007 0.000 2.580 76 S HA 0.040 4.585 4.470 0.124 0.000 0.266 76 S C 0.868 175.484 174.600 0.027 0.000 1.354 76 S CA -0.376 57.832 58.200 0.014 0.000 1.008 76 S CB 0.696 63.899 63.200 0.006 0.000 0.898 76 S HN 0.672 nan 8.310 nan 0.000 0.555 77 D N 1.263 121.688 120.400 0.041 0.000 2.117 77 D HA -0.079 4.636 4.640 0.124 0.000 0.197 77 D C 1.848 178.180 176.300 0.053 0.000 0.987 77 D CA 1.607 55.653 54.000 0.076 0.000 0.829 77 D CB -0.452 40.386 40.800 0.062 0.000 0.961 77 D HN 0.735 nan 8.370 nan 0.000 0.460 78 E N 0.105 120.320 120.200 0.024 0.000 2.085 78 E HA -0.147 4.277 4.350 0.124 0.000 0.194 78 E C 2.034 178.627 176.600 -0.011 0.000 0.994 78 E CA 0.691 57.095 56.400 0.008 0.000 0.801 78 E CB -0.206 29.494 29.700 0.001 0.000 0.743 78 E HN 0.244 nan 8.360 nan 0.000 0.453 79 M N -0.393 119.198 119.600 -0.015 0.000 2.175 79 M HA -0.138 4.416 4.480 0.124 0.000 0.264 79 M C 1.833 178.095 176.300 -0.063 0.000 1.063 79 M CA 1.004 56.284 55.300 -0.033 0.000 1.119 79 M CB 0.154 32.739 32.600 -0.025 0.000 1.377 79 M HN 0.019 nan 8.290 nan 0.000 0.415 80 V N 0.104 119.980 119.914 -0.064 0.000 2.358 80 V HA -0.256 3.938 4.120 0.124 0.000 0.246 80 V C 2.313 178.277 176.094 -0.217 0.000 1.047 80 V CA 1.172 63.378 62.300 -0.155 0.000 1.035 80 V CB -0.686 31.064 31.823 -0.122 0.000 0.658 80 V HN 0.453 nan 8.190 nan 0.000 0.452 81 L N 0.014 121.172 121.223 -0.108 0.000 2.083 81 L HA -0.166 4.249 4.340 0.124 0.000 0.209 81 L C 2.484 179.293 176.870 -0.102 0.000 1.083 81 L CA 2.038 56.823 54.840 -0.092 0.000 0.752 81 L CB -1.080 40.979 42.059 0.001 0.000 0.899 81 L HN 0.528 nan 8.230 nan 0.000 0.433 82 E N -0.372 119.779 120.200 -0.080 0.000 2.150 82 E HA -0.242 4.182 4.350 0.124 0.000 0.193 82 E C 2.243 178.785 176.600 -0.096 0.000 0.985 82 E CA 0.610 56.967 56.400 -0.072 0.000 0.814 82 E CB 0.113 29.782 29.700 -0.051 0.000 0.752 82 E HN 0.264 nan 8.360 nan 0.000 0.466 83 L N 0.871 122.019 121.223 -0.124 0.000 2.017 83 L HA -0.131 4.283 4.340 0.124 0.000 0.208 83 L C 2.044 178.810 176.870 -0.173 0.000 1.073 83 L CA 1.526 56.281 54.840 -0.141 0.000 0.745 83 L CB -0.261 41.699 42.059 -0.164 0.000 0.894 83 L HN 0.201 nan 8.230 nan 0.000 0.432 84 I N -0.545 119.888 120.570 -0.229 0.000 2.179 84 I HA -0.292 3.952 4.170 0.124 0.000 0.242 84 I C 2.526 178.518 176.117 -0.208 0.000 1.088 84 I CA 1.636 62.777 61.300 -0.264 0.000 1.357 84 I CB -0.417 37.384 38.000 -0.332 0.000 1.051 84 I HN 0.414 nan 8.210 nan 0.000 0.409 85 E N 1.254 121.362 120.200 -0.155 0.000 2.085 85 E HA -0.264 4.161 4.350 0.124 0.000 0.194 85 E C 2.064 178.610 176.600 -0.090 0.000 0.994 85 E CA 1.258 57.592 56.400 -0.111 0.000 0.801 85 E CB 0.162 29.818 29.700 -0.074 0.000 0.743 85 E HN 0.218 nan 8.360 nan 0.000 0.453 86 K N 0.670 121.018 120.400 -0.086 0.000 2.147 86 K HA -0.087 4.308 4.320 0.124 0.000 0.205 86 K C 1.759 178.317 176.600 -0.069 0.000 1.049 86 K CA 0.824 57.071 56.287 -0.067 0.000 0.936 86 K CB -0.361 32.101 32.500 -0.063 0.000 0.722 86 K HN 0.277 nan 8.250 nan 0.000 0.446 87 N N 0.739 119.382 118.700 -0.095 0.000 2.300 87 N HA -0.022 4.792 4.740 0.124 0.000 0.179 87 N C 1.852 177.317 175.510 -0.075 0.000 1.016 87 N CA 0.540 53.538 53.050 -0.087 0.000 0.876 87 N CB 0.073 38.491 38.487 -0.116 0.000 0.979 87 N HN 0.136 nan 8.380 nan 0.000 0.432 88 L N 1.280 122.441 121.223 -0.105 0.000 2.275 88 L HA -0.090 4.324 4.340 0.124 0.000 0.215 88 L C 1.684 178.542 176.870 -0.019 0.000 1.119 88 L CA 0.991 55.788 54.840 -0.073 0.000 0.790 88 L CB -0.244 41.747 42.059 -0.113 0.000 0.919 88 L HN 0.132 nan 8.230 nan 0.000 0.443 89 E N -0.428 119.756 120.200 -0.027 0.000 2.371 89 E HA -0.049 4.376 4.350 0.124 0.000 0.194 89 E C 0.907 177.505 176.600 -0.003 0.000 1.012 89 E CA 0.456 56.850 56.400 -0.011 0.000 0.860 89 E CB 0.121 29.811 29.700 -0.018 0.000 0.811 89 E HN 0.494 nan 8.360 nan 0.000 0.502 90 T N -1.252 113.299 114.554 -0.006 0.000 2.868 90 T HA 0.097 4.522 4.350 0.124 0.000 0.292 90 T C -2.043 172.666 174.700 0.015 0.000 1.028 90 T CA -1.707 60.394 62.100 0.001 0.000 1.059 90 T CB 1.334 70.199 68.868 -0.004 0.000 0.991 90 T HN -0.280 nan 8.240 nan 0.000 0.531 91 P HA 0.012 nan 4.420 nan 0.000 0.216 91 P C -1.475 175.845 177.300 0.033 0.000 1.150 91 P CA 0.941 64.055 63.100 0.023 0.000 0.837 91 P CB -1.106 30.605 31.700 0.019 0.000 0.786 92 P HA -0.071 nan 4.420 nan 0.000 0.221 92 P C 0.443 177.783 177.300 0.066 0.000 1.145 92 P CA 1.193 64.322 63.100 0.048 0.000 0.795 92 P CB -0.432 31.294 31.700 0.045 0.000 0.775 93 c N -0.668 117.972 118.600 0.066 0.000 2.855 93 c HA 0.134 4.778 4.570 0.124 0.000 0.279 93 c C 2.213 176.360 174.090 0.094 0.000 1.270 93 c CA -0.504 55.885 56.329 0.099 0.000 1.702 93 c CB -1.438 41.129 42.510 0.095 0.000 1.949 93 c HN 0.366 nan 8.230 nan 0.000 0.618 94 K N 1.236 121.676 120.400 0.065 0.000 2.211 94 K HA -0.115 4.279 4.320 0.124 0.000 0.204 94 K C 1.020 177.651 176.600 0.053 0.000 1.047 94 K CA 1.582 57.902 56.287 0.054 0.000 0.935 94 K CB -0.223 32.300 32.500 0.039 0.000 0.728 94 K HN 0.355 nan 8.250 nan 0.000 0.452 95 N N 0.768 119.500 118.700 0.053 0.000 2.353 95 N HA 0.120 4.935 4.740 0.124 0.000 0.185 95 N C 0.527 176.045 175.510 0.013 0.000 1.098 95 N CA 0.906 53.977 53.050 0.035 0.000 0.872 95 N CB 1.257 39.769 38.487 0.043 0.000 0.970 95 N HN 0.514 nan 8.380 nan 0.000 0.467 96 G N 0.109 108.939 108.800 0.050 0.000 2.325 96 G HA2 0.233 4.267 3.960 0.124 0.000 0.285 96 G HA3 0.233 4.267 3.960 0.124 0.000 0.285 96 G C -1.671 173.303 174.900 0.124 0.000 1.303 96 G CA -0.635 44.464 45.100 -0.002 0.000 0.970 96 G HN 0.145 nan 8.290 nan 0.000 0.490 97 F N -2.252 117.682 119.950 -0.028 0.000 2.745 97 F HA 0.885 5.486 4.527 0.123 0.000 0.316 97 F C -1.350 174.452 175.800 0.003 0.000 1.155 97 F CA -1.564 56.440 58.000 0.007 0.000 0.937 97 F CB 1.600 40.608 39.000 0.014 0.000 1.361 97 F HN 0.536 nan 8.300 nan 0.000 0.472 98 L N 2.758 124.192 121.223 0.352 0.000 2.457 98 L HA 0.445 4.859 4.340 0.124 0.000 0.266 98 L C -1.272 175.847 176.870 0.415 0.000 0.979 98 L CA -0.533 54.475 54.840 0.280 0.000 0.857 98 L CB 1.815 44.024 42.059 0.251 0.000 1.213 98 L HN 0.604 nan 8.230 nan 0.000 0.418 99 L N 3.459 124.950 121.223 0.448 0.000 2.319 99 L HA 0.252 4.667 4.340 0.124 0.000 0.280 99 L C -0.121 176.921 176.870 0.287 0.000 1.099 99 L CA 0.071 55.118 54.840 0.345 0.000 0.828 99 L CB 0.854 43.139 42.059 0.377 0.000 1.150 99 L HN 0.475 nan 8.230 nan 0.000 0.442 100 D N 3.343 123.891 120.400 0.246 0.000 2.392 100 D HA 0.318 5.032 4.640 0.124 0.000 0.228 100 D C 0.760 177.168 176.300 0.181 0.000 1.074 100 D CA 0.186 54.320 54.000 0.223 0.000 0.838 100 D CB 1.353 42.341 40.800 0.314 0.000 1.067 100 D HN 0.711 nan 8.370 nan 0.000 0.511 101 G N 3.471 112.372 108.800 0.169 0.000 2.221 101 G HA2 -0.256 3.779 3.960 0.124 0.000 0.265 101 G HA3 -0.256 3.779 3.960 0.124 0.000 0.265 101 G C -0.146 174.895 174.900 0.234 0.000 1.041 101 G CA 0.369 45.566 45.100 0.162 0.000 0.807 101 G HN 0.462 nan 8.290 nan 0.000 0.502 102 F N 0.619 120.624 119.950 0.091 0.000 2.635 102 F HA 0.607 5.209 4.527 0.124 0.000 0.314 102 F C -2.398 173.475 175.800 0.121 0.000 1.119 102 F CA -1.803 56.244 58.000 0.079 0.000 1.000 102 F CB 2.201 41.224 39.000 0.040 0.000 1.278 102 F HN -0.016 nan 8.300 nan 0.000 0.446 103 P HA 0.296 nan 4.420 nan 0.000 0.274 103 P C -0.540 176.440 177.300 -0.532 0.000 1.256 103 P CA -0.087 62.337 63.100 -1.128 0.000 0.795 103 P CB 1.465 32.761 31.700 -0.674 0.000 1.038 104 R N -0.915 119.258 120.500 -0.545 0.000 2.221 104 R HA 0.135 4.549 4.340 0.124 0.000 0.195 104 R C 0.934 177.105 176.300 -0.214 0.000 0.956 104 R CA 0.680 56.638 56.100 -0.236 0.000 1.064 104 R CB 0.104 30.325 30.300 -0.132 0.000 1.049 104 R HN 0.638 nan 8.270 nan 0.000 0.534 105 T N -3.159 111.235 114.554 -0.267 0.000 2.940 105 T HA 0.255 4.679 4.350 0.124 0.000 0.288 105 T C 1.213 175.737 174.700 -0.294 0.000 1.045 105 T CA -0.844 61.123 62.100 -0.223 0.000 1.018 105 T CB 2.017 70.784 68.868 -0.169 0.000 1.151 105 T HN -0.239 nan 8.240 nan 0.000 0.529 106 V N 0.881 120.623 119.914 -0.287 0.000 2.515 106 V HA -0.056 4.138 4.120 0.124 0.000 0.250 106 V C 2.941 178.780 176.094 -0.424 0.000 1.058 106 V CA 1.787 63.833 62.300 -0.424 0.000 1.064 106 V CB -0.965 30.674 31.823 -0.307 0.000 0.675 106 V HN 0.904 nan 8.190 nan 0.000 0.461 107 R N -0.039 120.305 120.500 -0.260 0.000 2.075 107 R HA -0.173 4.241 4.340 0.124 0.000 0.232 107 R C 2.342 178.536 176.300 -0.176 0.000 1.126 107 R CA 1.639 57.627 56.100 -0.186 0.000 0.963 107 R CB -0.114 30.119 30.300 -0.112 0.000 0.858 107 R HN 0.597 nan 8.270 nan 0.000 0.435 108 Q N -0.455 119.223 119.800 -0.203 0.000 2.167 108 Q HA -0.074 4.341 4.340 0.124 0.000 0.202 108 Q C 2.071 177.967 176.000 -0.175 0.000 0.970 108 Q CA 1.420 57.122 55.803 -0.167 0.000 0.855 108 Q CB -0.031 28.479 28.738 -0.380 0.000 0.911 108 Q HN 0.386 nan 8.270 nan 0.000 0.438 109 A N 1.426 124.054 122.820 -0.321 0.000 1.898 109 A HA -0.220 4.174 4.320 0.124 0.000 0.216 109 A C 1.827 179.259 177.584 -0.254 0.000 1.181 109 A CA 1.389 53.232 52.037 -0.324 0.000 0.620 109 A CB -0.312 18.202 19.000 -0.809 0.000 0.819 109 A HN 0.318 nan 8.150 nan 0.000 0.442 110 E N -0.571 119.424 120.200 -0.341 0.000 2.072 110 E HA -0.169 4.255 4.350 0.124 0.000 0.191 110 E C 2.080 178.681 176.600 0.002 0.000 0.985 110 E CA 1.445 57.777 56.400 -0.113 0.000 0.801 110 E CB -0.289 29.345 29.700 -0.111 0.000 0.750 110 E HN 0.659 nan 8.360 nan 0.000 0.452 111 M N 0.361 119.955 119.600 -0.011 0.000 2.117 111 M HA -0.150 4.404 4.480 0.124 0.000 0.262 111 M C 2.406 178.752 176.300 0.077 0.000 1.065 111 M CA 0.918 56.241 55.300 0.037 0.000 1.114 111 M CB -0.203 32.423 32.600 0.043 0.000 1.361 111 M HN 0.120 nan 8.290 nan 0.000 0.408 112 L N 0.642 121.932 121.223 0.111 0.000 2.046 112 L HA -0.200 4.215 4.340 0.124 0.000 0.208 112 L C 1.723 178.687 176.870 0.157 0.000 1.077 112 L CA 2.009 56.944 54.840 0.158 0.000 0.747 112 L CB -0.709 41.489 42.059 0.231 0.000 0.896 112 L HN 0.175 nan 8.230 nan 0.000 0.432 113 D N -0.318 120.183 120.400 0.168 0.000 2.178 113 D HA -0.162 4.552 4.640 0.124 0.000 0.202 113 D C 1.751 178.124 176.300 0.121 0.000 0.974 113 D CA 1.197 55.303 54.000 0.177 0.000 0.841 113 D CB -0.076 40.859 40.800 0.226 0.000 0.953 113 D HN 0.443 nan 8.370 nan 0.000 0.478 114 D N 0.079 120.536 120.400 0.095 0.000 2.117 114 D HA -0.115 4.599 4.640 0.124 0.000 0.198 114 D C 2.162 178.499 176.300 0.060 0.000 0.982 114 D CA 0.262 54.303 54.000 0.067 0.000 0.828 114 D CB -0.216 40.614 40.800 0.050 0.000 0.967 114 D HN 0.154 nan 8.370 nan 0.000 0.464 115 L N 0.617 121.878 121.223 0.063 0.000 2.046 115 L HA -0.129 4.285 4.340 0.124 0.000 0.208 115 L C 2.067 178.974 176.870 0.062 0.000 1.077 115 L CA 1.459 56.328 54.840 0.048 0.000 0.747 115 L CB -0.469 41.611 42.059 0.034 0.000 0.896 115 L HN -0.080 nan 8.230 nan 0.000 0.432 116 M N -0.879 118.777 119.600 0.094 0.000 2.117 116 M HA -0.146 4.408 4.480 0.124 0.000 0.262 116 M C 2.175 178.522 176.300 0.079 0.000 1.065 116 M CA 1.374 56.739 55.300 0.109 0.000 1.114 116 M CB -1.207 31.479 32.600 0.143 0.000 1.361 116 M HN 0.277 nan 8.290 nan 0.000 0.408 117 E N 0.260 120.503 120.200 0.071 0.000 2.110 117 E HA -0.189 4.236 4.350 0.124 0.000 0.193 117 E C 1.991 178.617 176.600 0.042 0.000 0.988 117 E CA 1.078 57.511 56.400 0.054 0.000 0.804 117 E CB -0.285 29.447 29.700 0.053 0.000 0.745 117 E HN 0.493 nan 8.360 nan 0.000 0.458 118 K N 0.829 121.253 120.400 0.041 0.000 2.057 118 K HA -0.094 4.301 4.320 0.124 0.000 0.207 118 K C 1.928 178.545 176.600 0.029 0.000 1.049 118 K CA 1.136 57.441 56.287 0.030 0.000 0.931 118 K CB 0.068 32.583 32.500 0.026 0.000 0.714 118 K HN -0.083 nan 8.250 nan 0.000 0.440 119 R N 0.451 120.973 120.500 0.036 0.000 2.313 119 R HA 0.083 4.497 4.340 0.124 0.000 0.199 119 R C -0.133 176.189 176.300 0.037 0.000 0.958 119 R CA 0.342 56.463 56.100 0.036 0.000 1.047 119 R CB 0.116 30.443 30.300 0.044 0.000 0.955 119 R HN 0.152 nan 8.270 nan 0.000 0.481 120 K N 0.782 121.204 120.400 0.037 0.000 3.117 120 K HA -0.207 4.188 4.320 0.124 0.000 0.269 120 K C -0.834 175.787 176.600 0.035 0.000 1.098 120 K CA 0.940 57.246 56.287 0.032 0.000 0.785 120 K CB -1.204 31.310 32.500 0.024 0.000 1.242 120 K HN 0.401 nan 8.250 nan 0.000 0.491 121 E N 0.482 120.712 120.200 0.049 0.000 2.355 121 E HA 0.525 4.949 4.350 0.124 0.000 0.261 121 E C -0.591 176.041 176.600 0.054 0.000 0.943 121 E CA -1.220 55.211 56.400 0.052 0.000 0.806 121 E CB 1.676 31.427 29.700 0.084 0.000 1.286 121 E HN 0.248 nan 8.360 nan 0.000 0.424 122 K N 0.177 120.598 120.400 0.034 0.000 2.523 122 K HA 0.416 4.810 4.320 0.124 0.000 0.257 122 K C -1.255 175.340 176.600 -0.008 0.000 0.932 122 K CA -0.741 55.564 56.287 0.030 0.000 0.812 122 K CB 1.148 33.654 32.500 0.010 0.000 1.326 122 K HN 0.357 nan 8.250 nan 0.000 0.433 123 L N 2.868 124.103 121.223 0.020 0.000 2.416 123 L HA 0.058 4.473 4.340 0.124 0.000 0.272 123 L C 0.438 177.245 176.870 -0.105 0.000 1.161 123 L CA -0.035 54.775 54.840 -0.050 0.000 0.845 123 L CB 0.666 42.739 42.059 0.024 0.000 1.119 123 L HN 0.832 nan 8.230 nan 0.000 0.464 124 D N 0.382 120.660 120.400 -0.204 0.000 2.277 124 D HA 0.035 4.749 4.640 0.124 0.000 0.209 124 D C 0.437 176.643 176.300 -0.156 0.000 0.970 124 D CA 0.700 54.584 54.000 -0.194 0.000 0.874 124 D CB 0.846 41.466 40.800 -0.300 0.000 0.982 124 D HN 0.406 nan 8.370 nan 0.000 0.504 125 S N -0.443 115.149 115.700 -0.180 0.000 2.537 125 S HA 0.428 4.972 4.470 0.124 0.000 0.271 125 S C -1.772 172.773 174.600 -0.091 0.000 1.148 125 S CA -0.625 57.524 58.200 -0.085 0.000 0.868 125 S CB 1.715 64.934 63.200 0.033 0.000 1.115 125 S HN -0.201 nan 8.310 nan 0.000 0.461 126 V N 5.197 125.054 119.914 -0.095 0.000 2.409 126 V HA 0.521 4.715 4.120 0.124 0.000 0.290 126 V C -0.722 175.356 176.094 -0.028 0.000 1.017 126 V CA -0.677 61.543 62.300 -0.132 0.000 0.841 126 V CB 1.443 33.005 31.823 -0.436 0.000 1.003 126 V HN 0.769 nan 8.190 nan 0.000 0.426 127 I N 4.112 124.711 120.570 0.048 0.000 2.353 127 I HA 0.433 4.678 4.170 0.124 0.000 0.293 127 I C 0.303 176.489 176.117 0.114 0.000 0.992 127 I CA -0.102 61.199 61.300 0.001 0.000 1.268 127 I CB 1.638 39.625 38.000 -0.021 0.000 1.387 127 I HN 0.723 nan 8.210 nan 0.000 0.478 128 E N 6.030 126.256 120.200 0.044 0.000 2.145 128 E HA 0.321 4.746 4.350 0.124 0.000 0.270 128 E C -1.420 175.281 176.600 0.167 0.000 0.906 128 E CA -0.621 55.909 56.400 0.217 0.000 0.761 128 E CB 1.050 30.924 29.700 0.290 0.000 1.116 128 E HN 0.234 nan 8.360 nan 0.000 0.408 129 F N 3.035 123.022 119.950 0.061 0.000 2.464 129 F HA 0.138 4.739 4.527 0.124 0.000 0.353 129 F C 0.773 176.608 175.800 0.058 0.000 1.191 129 F CA -0.035 57.984 58.000 0.030 0.000 1.147 129 F CB 1.009 40.013 39.000 0.006 0.000 1.294 129 F HN 0.193 nan 8.300 nan 0.000 0.583 130 S N 5.510 121.294 115.700 0.140 0.000 2.465 130 S HA 0.684 5.228 4.470 0.124 0.000 0.279 130 S C -0.521 174.151 174.600 0.119 0.000 1.201 130 S CA -0.451 57.836 58.200 0.144 0.000 1.053 130 S CB 0.052 63.313 63.200 0.103 0.000 0.953 130 S HN 0.584 nan 8.310 nan 0.000 0.488 131 I N 5.889 126.540 120.570 0.135 0.000 2.710 131 I HA 0.427 4.672 4.170 0.124 0.000 0.290 131 I C -2.651 173.538 176.117 0.119 0.000 1.318 131 I CA -2.176 59.192 61.300 0.112 0.000 1.045 131 I CB 2.174 40.232 38.000 0.097 0.000 1.307 131 I HN 0.473 nan 8.210 nan 0.000 0.424 132 P HA 0.187 nan 4.420 nan 0.000 0.268 132 P C -0.230 177.131 177.300 0.103 0.000 1.208 132 P CA -0.083 63.076 63.100 0.098 0.000 0.777 132 P CB 0.608 32.353 31.700 0.076 0.000 0.875 133 D N 0.142 120.612 120.400 0.116 0.000 2.123 133 D HA -0.164 4.551 4.640 0.124 0.000 0.196 133 D C 1.882 178.226 176.300 0.074 0.000 0.992 133 D CA 1.973 56.041 54.000 0.113 0.000 0.833 133 D CB -0.544 40.337 40.800 0.135 0.000 0.954 133 D HN 0.420 nan 8.370 nan 0.000 0.455 134 S N 0.546 116.289 115.700 0.071 0.000 2.351 134 S HA -0.157 4.387 4.470 0.124 0.000 0.220 134 S C 2.272 176.921 174.600 0.082 0.000 1.035 134 S CA 0.774 59.015 58.200 0.068 0.000 1.031 134 S CB -0.883 62.355 63.200 0.063 0.000 0.928 134 S HN 0.254 nan 8.310 nan 0.000 0.433 135 L N 0.385 121.670 121.223 0.103 0.000 2.042 135 L HA -0.074 4.340 4.340 0.124 0.000 0.210 135 L C 2.727 179.635 176.870 0.064 0.000 1.076 135 L CA 1.138 56.076 54.840 0.163 0.000 0.749 135 L CB -0.670 41.515 42.059 0.210 0.000 0.893 135 L HN 0.304 nan 8.230 nan 0.000 0.432 136 L N -0.059 121.168 121.223 0.007 0.000 2.046 136 L HA -0.214 4.200 4.340 0.124 0.000 0.208 136 L C 2.307 179.121 176.870 -0.094 0.000 1.077 136 L CA 1.657 56.446 54.840 -0.086 0.000 0.747 136 L CB -0.352 41.673 42.059 -0.057 0.000 0.896 136 L HN 0.033 nan 8.230 nan 0.000 0.432 137 I N -0.551 120.005 120.570 -0.023 0.000 2.208 137 I HA -0.297 3.948 4.170 0.124 0.000 0.245 137 I C 2.645 178.766 176.117 0.007 0.000 1.097 137 I CA 1.459 62.757 61.300 -0.004 0.000 1.363 137 I CB -0.363 37.654 38.000 0.028 0.000 1.051 137 I HN 0.217 nan 8.210 nan 0.000 0.413 138 R N -0.580 119.943 120.500 0.039 0.000 2.062 138 R HA -0.121 4.293 4.340 0.124 0.000 0.231 138 R C 2.460 178.774 176.300 0.023 0.000 1.136 138 R CA 1.279 57.450 56.100 0.118 0.000 0.948 138 R CB -0.442 29.999 30.300 0.235 0.000 0.845 138 R HN 0.231 nan 8.270 nan 0.000 0.430 139 R N 0.802 121.088 120.500 -0.357 0.000 2.117 139 R HA -0.139 4.275 4.340 0.124 0.000 0.243 139 R C 2.110 178.206 176.300 -0.340 0.000 1.143 139 R CA 1.463 57.009 56.100 -0.923 0.000 0.968 139 R CB -0.154 29.378 30.300 -1.280 0.000 0.863 139 R HN 0.242 nan 8.270 nan 0.000 0.444 140 I N -0.405 120.061 120.570 -0.174 0.000 2.277 140 I HA -0.215 4.029 4.170 0.124 0.000 0.243 140 I C 2.501 178.624 176.117 0.010 0.000 1.094 140 I CA 1.558 62.814 61.300 -0.074 0.000 1.393 140 I CB -0.538 37.418 38.000 -0.072 0.000 1.078 140 I HN 0.391 nan 8.210 nan 0.000 0.417 141 T N -1.042 113.537 114.554 0.040 0.000 2.701 141 T HA -0.086 4.338 4.350 0.124 0.000 0.263 141 T C 1.701 176.451 174.700 0.084 0.000 1.040 141 T CA 1.133 63.268 62.100 0.059 0.000 1.147 141 T CB -1.157 67.748 68.868 0.060 0.000 0.865 141 T HN 0.369 nan 8.240 nan 0.000 0.426 142 G N 1.778 110.670 108.800 0.154 0.000 3.397 142 G HA2 0.228 4.262 3.960 0.124 0.000 0.248 142 G HA3 0.228 4.262 3.960 0.124 0.000 0.248 142 G C 0.266 175.176 174.900 0.017 0.000 1.284 142 G CA -0.676 44.458 45.100 0.056 0.000 1.570 142 G HN 0.571 nan 8.290 nan 0.000 0.587 143 R N 0.038 120.594 120.500 0.094 0.000 2.441 143 R HA 0.542 4.956 4.340 0.124 0.000 0.284 143 R C -0.430 175.909 176.300 0.064 0.000 1.070 143 R CA -0.399 55.762 56.100 0.101 0.000 1.047 143 R CB 0.505 30.853 30.300 0.080 0.000 1.016 143 R HN 0.146 nan 8.270 nan 0.000 0.477 144 L N 4.920 126.204 121.223 0.102 0.000 2.346 144 L HA 0.564 4.979 4.340 0.124 0.000 0.274 144 L C -0.824 176.150 176.870 0.172 0.000 1.007 144 L CA -1.047 53.860 54.840 0.113 0.000 0.818 144 L CB 1.862 43.989 42.059 0.113 0.000 1.284 144 L HN 0.532 nan 8.230 nan 0.000 0.424 145 I N 0.793 121.451 120.570 0.146 0.000 2.647 145 I HA 0.281 4.525 4.170 0.124 0.000 0.295 145 I C -0.211 176.024 176.117 0.196 0.000 1.078 145 I CA -0.331 61.068 61.300 0.165 0.000 1.048 145 I CB 1.992 40.041 38.000 0.083 0.000 1.239 145 I HN 0.531 nan 8.210 nan 0.000 0.421 146 H N 6.511 125.663 119.070 0.137 0.000 2.782 146 H HA 0.235 4.801 4.556 0.017 0.000 0.285 146 H C -2.027 173.338 175.328 0.062 0.000 1.093 146 H CA -1.748 54.364 56.048 0.107 0.000 1.410 146 H CB 1.498 31.347 29.762 0.146 0.000 1.439 146 H HN 0.328 nan 8.280 nan 0.000 0.469 147 P HA -0.212 nan 4.420 nan 0.000 0.213 147 P C 1.215 178.366 177.300 -0.250 0.000 1.170 147 P CA 1.323 64.307 63.100 -0.193 0.000 0.902 147 P CB 0.365 31.969 31.700 -0.160 0.000 0.789 148 Q N -0.545 118.981 119.800 -0.456 0.000 2.181 148 Q HA -0.126 4.288 4.340 0.124 0.000 0.205 148 Q C 2.143 178.070 176.000 -0.122 0.000 0.980 148 Q CA 2.243 57.876 55.803 -0.284 0.000 0.862 148 Q CB -0.823 27.761 28.738 -0.258 0.000 0.905 148 Q HN 0.392 nan 8.270 nan 0.000 0.429 149 S N -3.288 112.377 115.700 -0.059 0.000 2.539 149 S HA 0.379 4.923 4.470 0.124 0.000 0.226 149 S C 1.557 176.202 174.600 0.075 0.000 1.054 149 S CA 0.313 58.582 58.200 0.115 0.000 0.910 149 S CB 0.860 64.241 63.200 0.301 0.000 0.818 149 S HN 0.439 nan 8.310 nan 0.000 0.490 150 G N 1.562 110.397 108.800 0.059 0.000 2.194 150 G HA2 -0.244 3.790 3.960 0.124 0.000 0.236 150 G HA3 -0.244 3.790 3.960 0.124 0.000 0.236 150 G C 0.137 175.068 174.900 0.051 0.000 0.987 150 G CA -0.144 44.980 45.100 0.040 0.000 0.635 150 G HN 0.565 nan 8.290 nan 0.000 0.520 151 R N 1.439 121.996 120.500 0.095 0.000 2.538 151 R HA 0.406 4.820 4.340 0.124 0.000 0.282 151 R C 0.812 177.101 176.300 -0.018 0.000 1.009 151 R CA 0.998 57.101 56.100 0.005 0.000 1.063 151 R CB 0.425 30.737 30.300 0.020 0.000 0.945 151 R HN 0.534 nan 8.270 nan 0.000 0.414 152 S N 2.210 117.800 115.700 -0.182 0.000 2.621 152 S HA 0.655 5.199 4.470 0.124 0.000 0.302 152 S C -1.002 173.379 174.600 -0.364 0.000 1.093 152 S CA -0.807 57.324 58.200 -0.114 0.000 1.017 152 S CB 1.293 64.464 63.200 -0.048 0.000 1.077 152 S HN 0.489 nan 8.310 nan 0.000 0.517 153 Y N -0.945 119.400 120.300 0.074 0.000 2.689 153 Y HA 0.645 5.260 4.550 0.108 0.000 0.333 153 Y C -0.236 175.756 175.900 0.155 0.000 1.190 153 Y CA -0.884 57.275 58.100 0.099 0.000 1.063 153 Y CB 1.685 40.185 38.460 0.066 0.000 1.294 153 Y HN 0.920 nan 8.280 nan 0.000 0.466 154 H N 0.898 120.128 119.070 0.265 0.000 3.137 154 H HA 0.188 4.817 4.556 0.123 0.000 0.336 154 H C -0.084 175.378 175.328 0.223 0.000 1.055 154 H CA -0.310 55.870 56.048 0.220 0.000 1.349 154 H CB 1.997 31.899 29.762 0.233 0.000 1.939 154 H HN 0.819 nan 8.280 nan 0.000 0.487 155 E N 2.785 122.992 120.200 0.012 0.000 2.171 155 E HA -0.174 4.250 4.350 0.124 0.000 0.197 155 E C 0.599 177.318 176.600 0.199 0.000 0.997 155 E CA 1.482 57.927 56.400 0.075 0.000 0.810 155 E CB 0.409 30.090 29.700 -0.032 0.000 0.738 155 E HN 0.633 nan 8.360 nan 0.000 0.467 156 E N -1.659 118.820 120.200 0.465 0.000 2.452 156 E HA 0.086 4.510 4.350 0.124 0.000 0.197 156 E C 1.048 177.643 176.600 -0.008 0.000 1.022 156 E CA 0.093 56.627 56.400 0.222 0.000 0.890 156 E CB 0.191 29.977 29.700 0.143 0.000 0.918 156 E HN 0.160 nan 8.360 nan 0.000 0.496 157 F N -0.416 119.666 119.950 0.220 0.000 2.577 157 F HA 0.282 4.883 4.527 0.123 0.000 0.276 157 F C 0.799 176.654 175.800 0.092 0.000 1.032 157 F CA 0.036 58.072 58.000 0.060 0.000 1.297 157 F CB 0.690 39.639 39.000 -0.085 0.000 1.061 157 F HN -0.146 nan 8.300 nan 0.000 0.680 158 N N 0.799 119.713 118.700 0.357 0.000 2.751 158 N HA 0.213 5.027 4.740 0.124 0.000 0.234 158 N C -3.186 172.513 175.510 0.316 0.000 1.403 158 N CA -1.383 51.822 53.050 0.258 0.000 0.747 158 N CB 1.264 39.863 38.487 0.187 0.000 1.326 158 N HN -0.202 nan 8.380 nan 0.000 0.532 159 P HA 0.237 nan 4.420 nan 0.000 0.276 159 P C -2.523 174.871 177.300 0.156 0.000 1.230 159 P CA -0.813 62.392 63.100 0.174 0.000 0.776 159 P CB 0.547 32.306 31.700 0.098 0.000 0.888 160 P HA 0.065 nan 4.420 nan 0.000 0.274 160 P C 0.582 177.830 177.300 -0.087 0.000 1.237 160 P CA -0.333 62.637 63.100 -0.216 0.000 0.793 160 P CB 1.065 32.407 31.700 -0.597 0.000 0.977 161 K N 0.501 120.861 120.400 -0.067 0.000 2.148 161 K HA -0.029 4.366 4.320 0.124 0.000 0.204 161 K C 0.587 177.154 176.600 -0.054 0.000 1.050 161 K CA 1.104 57.369 56.287 -0.036 0.000 0.942 161 K CB 0.130 32.617 32.500 -0.021 0.000 0.724 161 K HN 0.322 nan 8.250 nan 0.000 0.446 162 E N 2.173 122.321 120.200 -0.087 0.000 2.155 162 E HA 0.279 4.703 4.350 0.124 0.000 0.264 162 E C -2.574 173.963 176.600 -0.105 0.000 0.886 162 E CA -2.988 53.365 56.400 -0.079 0.000 0.752 162 E CB 1.864 31.520 29.700 -0.073 0.000 1.133 162 E HN 0.054 nan 8.360 nan 0.000 0.414 163 P HA -0.110 nan 4.420 nan 0.000 0.263 163 P C 0.349 177.595 177.300 -0.089 0.000 1.175 163 P CA 0.236 63.288 63.100 -0.080 0.000 0.761 163 P CB 0.407 32.077 31.700 -0.050 0.000 0.794 164 M N -1.434 118.105 119.600 -0.103 0.000 2.682 164 M HA -0.232 4.322 4.480 0.124 0.000 0.196 164 M C -0.173 176.067 176.300 -0.099 0.000 0.542 164 M CA 1.387 56.635 55.300 -0.086 0.000 0.593 164 M CB -2.147 30.424 32.600 -0.047 0.000 2.183 164 M HN 0.452 nan 8.290 nan 0.000 0.663 165 K N 0.310 120.609 120.400 -0.170 0.000 2.468 165 K HA 0.492 4.887 4.320 0.124 0.000 0.252 165 K C -0.826 175.598 176.600 -0.293 0.000 0.932 165 K CA -0.596 55.593 56.287 -0.164 0.000 0.794 165 K CB 1.680 34.106 32.500 -0.123 0.000 1.241 165 K HN 0.099 nan 8.250 nan 0.000 0.428 166 D N 1.538 121.795 120.400 -0.238 0.000 2.351 166 D HA 0.060 4.775 4.640 0.124 0.000 0.251 166 D C 0.284 176.463 176.300 -0.202 0.000 1.137 166 D CA 0.229 54.055 54.000 -0.290 0.000 0.879 166 D CB 0.967 41.476 40.800 -0.485 0.000 1.181 166 D HN 0.417 nan 8.370 nan 0.000 0.448 167 D N 3.073 123.411 120.400 -0.104 0.000 2.104 167 D HA -0.152 4.563 4.640 0.124 0.000 0.194 167 D C 1.833 178.111 176.300 -0.037 0.000 0.994 167 D CA 1.092 55.072 54.000 -0.033 0.000 0.830 167 D CB -0.012 40.833 40.800 0.076 0.000 0.959 167 D HN 0.440 nan 8.370 nan 0.000 0.452 168 I N 0.499 121.048 120.570 -0.036 0.000 2.252 168 I HA -0.180 4.064 4.170 0.124 0.000 0.245 168 I C 2.403 178.482 176.117 -0.064 0.000 1.102 168 I CA 1.498 62.771 61.300 -0.045 0.000 1.385 168 I CB -0.623 37.355 38.000 -0.036 0.000 1.064 168 I HN 0.104 nan 8.210 nan 0.000 0.414 169 T N -3.788 110.694 114.554 -0.119 0.000 2.971 169 T HA 0.395 4.820 4.350 0.124 0.000 0.252 169 T C 1.643 176.305 174.700 -0.062 0.000 1.022 169 T CA 0.385 62.439 62.100 -0.077 0.000 0.980 169 T CB 0.353 69.186 68.868 -0.060 0.000 1.044 169 T HN 0.427 nan 8.240 nan 0.000 0.501 170 G N 1.565 110.309 108.800 -0.094 0.000 2.184 170 G HA2 -0.252 3.782 3.960 0.124 0.000 0.264 170 G HA3 -0.252 3.782 3.960 0.124 0.000 0.264 170 G C -0.171 174.706 174.900 -0.039 0.000 0.975 170 G CA 0.323 45.383 45.100 -0.066 0.000 0.642 170 G HN 0.688 nan 8.290 nan 0.000 0.536 171 E N 1.026 121.215 120.200 -0.019 0.000 2.374 171 E HA 0.377 4.801 4.350 0.124 0.000 0.260 171 E C -2.211 174.438 176.600 0.082 0.000 1.101 171 E CA -1.790 54.658 56.400 0.080 0.000 0.907 171 E CB 0.649 30.503 29.700 0.256 0.000 1.014 171 E HN 0.189 nan 8.360 nan 0.000 0.427 172 P HA 0.019 nan 4.420 nan 0.000 0.270 172 P C -0.745 176.622 177.300 0.111 0.000 1.223 172 P CA 0.277 63.411 63.100 0.057 0.000 0.785 172 P CB 0.515 32.236 31.700 0.035 0.000 0.923 173 L N 1.652 122.910 121.223 0.058 0.000 2.313 173 L HA 0.626 5.041 4.340 0.124 0.000 0.268 173 L C 0.426 177.325 176.870 0.048 0.000 1.010 173 L CA -1.073 53.816 54.840 0.082 0.000 0.814 173 L CB 1.063 43.144 42.059 0.037 0.000 1.304 173 L HN 0.312 nan 8.230 nan 0.000 0.441 174 I N -1.646 118.956 120.570 0.053 0.000 2.646 174 I HA 0.587 4.831 4.170 0.124 0.000 0.299 174 I C -0.504 175.632 176.117 0.032 0.000 1.036 174 I CA -0.961 60.357 61.300 0.030 0.000 1.074 174 I CB 1.910 39.921 38.000 0.018 0.000 1.258 174 I HN 0.500 nan 8.210 nan 0.000 0.430 175 R N 2.167 122.678 120.500 0.018 0.000 2.490 175 R HA 0.342 4.756 4.340 0.124 0.000 0.280 175 R C 0.099 176.410 176.300 0.018 0.000 1.077 175 R CA -0.548 55.562 56.100 0.015 0.000 1.065 175 R CB 0.691 30.994 30.300 0.005 0.000 1.003 175 R HN 0.497 nan 8.270 nan 0.000 0.470 176 R N 0.665 121.178 120.500 0.022 0.000 2.767 176 R HA 0.165 4.580 4.340 0.124 0.000 0.377 176 R C -0.383 175.928 176.300 0.018 0.000 1.151 176 R CA 0.048 56.160 56.100 0.020 0.000 1.046 176 R CB 0.048 30.363 30.300 0.025 0.000 1.404 176 R HN 0.505 nan 8.270 nan 0.000 0.580 177 S N 0.874 116.583 115.700 0.015 0.000 3.054 177 S HA -0.002 4.542 4.470 0.124 0.000 0.243 177 S C -0.416 174.193 174.600 0.014 0.000 1.013 177 S CA 0.259 58.469 58.200 0.016 0.000 1.119 177 S CB -0.370 62.837 63.200 0.012 0.000 0.838 177 S HN 0.314 nan 8.310 nan 0.000 0.505 178 D N 3.808 124.216 120.400 0.013 0.000 2.453 178 D HA 0.027 4.741 4.640 0.124 0.000 0.223 178 D C 0.014 176.321 176.300 0.011 0.000 1.183 178 D CA -0.091 53.915 54.000 0.010 0.000 0.933 178 D CB 0.337 41.142 40.800 0.007 0.000 1.038 178 D HN 0.478 nan 8.370 nan 0.000 0.513 179 D N 1.485 121.893 120.400 0.014 0.000 2.425 179 D HA -0.067 4.648 4.640 0.124 0.000 0.247 179 D C 0.006 176.313 176.300 0.012 0.000 1.147 179 D CA -0.032 53.978 54.000 0.015 0.000 0.879 179 D CB 1.099 41.909 40.800 0.018 0.000 1.179 179 D HN 0.069 nan 8.370 nan 0.000 0.456 180 N N 2.111 120.817 118.700 0.011 0.000 2.604 180 N HA 0.013 4.827 4.740 0.124 0.000 0.284 180 N C 0.318 175.834 175.510 0.010 0.000 1.716 180 N CA -0.284 52.772 53.050 0.009 0.000 0.859 180 N CB 0.538 39.028 38.487 0.006 0.000 1.403 180 N HN 0.404 nan 8.380 nan 0.000 0.501 181 K N -0.157 120.252 120.400 0.014 0.000 2.283 181 K HA -0.040 4.354 4.320 0.124 0.000 0.202 181 K C 1.751 178.361 176.600 0.018 0.000 1.048 181 K CA 0.593 56.889 56.287 0.016 0.000 0.948 181 K CB 0.541 33.053 32.500 0.021 0.000 0.742 181 K HN 0.092 nan 8.250 nan 0.000 0.458 182 K N 1.260 121.670 120.400 0.016 0.000 1.991 182 K HA -0.048 4.346 4.320 0.124 0.000 0.207 182 K C 2.183 178.793 176.600 0.017 0.000 1.045 182 K CA 1.327 57.625 56.287 0.017 0.000 0.937 182 K CB -0.185 32.324 32.500 0.015 0.000 0.720 182 K HN 0.094 nan 8.250 nan 0.000 0.438 183 A N 1.616 124.443 122.820 0.013 0.000 1.978 183 A HA -0.176 4.218 4.320 0.124 0.000 0.220 183 A C 2.103 179.694 177.584 0.011 0.000 1.170 183 A CA 1.419 53.463 52.037 0.011 0.000 0.636 183 A CB -0.527 18.478 19.000 0.008 0.000 0.810 183 A HN 0.368 nan 8.150 nan 0.000 0.448 184 L N 0.765 121.993 121.223 0.008 0.000 2.005 184 L HA -0.148 4.267 4.340 0.124 0.000 0.207 184 L C 2.432 179.310 176.870 0.013 0.000 1.072 184 L CA 2.861 57.703 54.840 0.003 0.000 0.744 184 L CB -0.688 41.370 42.059 -0.001 0.000 0.895 184 L HN 0.545 nan 8.230 nan 0.000 0.433 185 K N 0.393 120.808 120.400 0.024 0.000 2.209 185 K HA -0.168 4.226 4.320 0.124 0.000 0.204 185 K C 2.048 178.678 176.600 0.049 0.000 1.048 185 K CA 2.124 58.434 56.287 0.039 0.000 0.940 185 K CB -0.946 31.579 32.500 0.041 0.000 0.729 185 K HN 0.683 nan 8.250 nan 0.000 0.451 186 I N -1.688 118.905 120.570 0.038 0.000 2.876 186 I HA -0.024 4.220 4.170 0.124 0.000 0.264 186 I C 2.351 178.494 176.117 0.043 0.000 1.204 186 I CA 0.455 61.780 61.300 0.041 0.000 1.485 186 I CB -0.099 37.919 38.000 0.030 0.000 1.103 186 I HN 0.117 nan 8.210 nan 0.000 0.446 187 R N 0.678 121.199 120.500 0.034 0.000 2.090 187 R HA -0.057 4.358 4.340 0.124 0.000 0.228 187 R C 2.213 178.544 176.300 0.051 0.000 1.110 187 R CA 1.133 57.253 56.100 0.033 0.000 0.973 187 R CB -0.111 30.196 30.300 0.012 0.000 0.869 187 R HN 0.332 nan 8.270 nan 0.000 0.440 188 L N 1.457 122.708 121.223 0.046 0.000 2.046 188 L HA -0.143 4.272 4.340 0.124 0.000 0.208 188 L C 2.087 179.037 176.870 0.133 0.000 1.077 188 L CA 1.762 56.635 54.840 0.054 0.000 0.747 188 L CB -0.592 41.507 42.059 0.067 0.000 0.896 188 L HN 0.187 nan 8.230 nan 0.000 0.432 189 E N -0.851 119.440 120.200 0.152 0.000 2.085 189 E HA -0.248 4.177 4.350 0.124 0.000 0.194 189 E C 2.210 178.883 176.600 0.121 0.000 0.994 189 E CA 1.200 57.702 56.400 0.171 0.000 0.801 189 E CB -0.241 29.522 29.700 0.106 0.000 0.743 189 E HN 0.525 nan 8.360 nan 0.000 0.453 190 A N 0.792 123.660 122.820 0.080 0.000 1.933 190 A HA -0.210 4.185 4.320 0.124 0.000 0.218 190 A C 2.012 179.612 177.584 0.028 0.000 1.175 190 A CA 1.323 53.389 52.037 0.048 0.000 0.628 190 A CB -0.690 18.335 19.000 0.042 0.000 0.814 190 A HN 0.418 nan 8.150 nan 0.000 0.444 191 Y N 0.289 120.542 120.300 -0.078 0.000 2.114 191 Y HA -0.261 4.365 4.550 0.126 0.000 0.284 191 Y C 2.501 178.325 175.900 -0.126 0.000 1.143 191 Y CA 2.265 60.279 58.100 -0.143 0.000 1.135 191 Y CB -0.475 37.833 38.460 -0.253 0.000 0.980 191 Y HN 0.478 nan 8.280 nan 0.000 0.499 192 H N -0.820 118.178 119.070 -0.120 0.000 2.421 192 H HA -0.101 4.530 4.556 0.125 0.000 0.298 192 H C 2.136 177.366 175.328 -0.163 0.000 1.087 192 H CA 1.813 57.759 56.048 -0.170 0.000 1.330 192 H CB -0.723 29.048 29.762 0.016 0.000 1.388 192 H HN 0.387 nan 8.280 nan 0.000 0.526 193 T N 1.390 115.952 114.554 0.013 0.000 2.708 193 T HA -0.188 4.237 4.350 0.124 0.000 0.266 193 T C 2.124 176.777 174.700 -0.079 0.000 1.037 193 T CA 1.769 63.858 62.100 -0.018 0.000 1.146 193 T CB -0.135 68.732 68.868 -0.002 0.000 0.865 193 T HN 0.635 nan 8.240 nan 0.000 0.435 194 Q N 0.485 120.205 119.800 -0.133 0.000 2.269 194 Q HA 0.005 4.419 4.340 0.124 0.000 0.201 194 Q C 1.854 177.736 176.000 -0.198 0.000 0.946 194 Q CA 1.207 56.920 55.803 -0.151 0.000 0.877 194 Q CB -0.534 28.123 28.738 -0.135 0.000 0.963 194 Q HN 0.329 nan 8.270 nan 0.000 0.472 195 T N 0.644 115.009 114.554 -0.314 0.000 3.014 195 T HA -0.033 4.391 4.350 0.124 0.000 0.263 195 T C 1.740 176.354 174.700 -0.143 0.000 1.078 195 T CA 1.255 63.175 62.100 -0.299 0.000 1.135 195 T CB -0.214 68.268 68.868 -0.643 0.000 0.895 195 T HN 0.354 nan 8.240 nan 0.000 0.480 196 T N 2.840 117.330 114.554 -0.106 0.000 2.665 196 T HA -0.083 4.342 4.350 0.124 0.000 0.268 196 T C -0.444 174.221 174.700 -0.057 0.000 1.035 196 T CA 1.345 63.414 62.100 -0.051 0.000 1.151 196 T CB -1.066 67.783 68.868 -0.030 0.000 0.862 196 T HN 0.412 nan 8.240 nan 0.000 0.438 197 P HA 0.112 nan 4.420 nan 0.000 0.229 197 P C 1.613 178.871 177.300 -0.070 0.000 1.160 197 P CA 0.591 63.653 63.100 -0.062 0.000 0.777 197 P CB -0.072 31.586 31.700 -0.070 0.000 0.814 198 L N -0.484 120.688 121.223 -0.085 0.000 2.044 198 L HA -0.084 4.331 4.340 0.124 0.000 0.205 198 L C 2.542 179.421 176.870 0.014 0.000 1.075 198 L CA 1.117 55.905 54.840 -0.086 0.000 0.747 198 L CB -0.586 41.442 42.059 -0.051 0.000 0.903 198 L HN -0.182 nan 8.230 nan 0.000 0.435 199 V N -0.175 119.749 119.914 0.017 0.000 2.392 199 V HA -0.316 3.879 4.120 0.124 0.000 0.249 199 V C 2.392 178.423 176.094 -0.106 0.000 1.059 199 V CA 1.932 64.202 62.300 -0.049 0.000 1.051 199 V CB -0.507 31.226 31.823 -0.150 0.000 0.658 199 V HN 0.500 nan 8.190 nan 0.000 0.455 200 E N -0.813 119.346 120.200 -0.069 0.000 2.106 200 E HA -0.260 4.164 4.350 0.124 0.000 0.192 200 E C 2.157 178.741 176.600 -0.027 0.000 0.984 200 E CA 1.512 57.879 56.400 -0.056 0.000 0.806 200 E CB -0.184 29.492 29.700 -0.039 0.000 0.750 200 E HN 0.738 nan 8.360 nan 0.000 0.458 201 Y N -0.208 119.995 120.300 -0.162 0.000 2.145 201 Y HA -0.284 4.341 4.550 0.124 0.000 0.286 201 Y C 1.729 177.527 175.900 -0.171 0.000 1.145 201 Y CA 1.837 59.803 58.100 -0.224 0.000 1.148 201 Y CB -0.281 37.941 38.460 -0.397 0.000 0.981 201 Y HN 0.103 nan 8.280 nan 0.000 0.507 202 Y N -0.326 120.054 120.300 0.133 0.000 2.373 202 Y HA -0.125 4.500 4.550 0.125 0.000 0.293 202 Y C 2.681 178.591 175.900 0.016 0.000 1.129 202 Y CA 1.165 59.315 58.100 0.083 0.000 1.226 202 Y CB -0.700 37.881 38.460 0.202 0.000 1.000 202 Y HN 0.118 nan 8.280 nan 0.000 0.549 203 S N -0.344 115.417 115.700 0.102 0.000 2.387 203 S HA -0.126 4.419 4.470 0.124 0.000 0.226 203 S C 1.839 176.441 174.600 0.003 0.000 1.026 203 S CA 0.934 59.168 58.200 0.057 0.000 0.972 203 S CB -0.139 63.044 63.200 -0.029 0.000 0.814 203 S HN 0.394 nan 8.310 nan 0.000 0.477 204 K N 0.754 121.113 120.400 -0.070 0.000 2.283 204 K HA 0.102 4.497 4.320 0.124 0.000 0.202 204 K C 1.873 178.397 176.600 -0.127 0.000 1.048 204 K CA 0.541 56.762 56.287 -0.109 0.000 0.948 204 K CB 0.042 32.442 32.500 -0.167 0.000 0.742 204 K HN 0.056 nan 8.250 nan 0.000 0.458 205 R N -0.381 120.041 120.500 -0.130 0.000 2.297 205 R HA 0.030 4.445 4.340 0.124 0.000 0.197 205 R C 0.936 177.240 176.300 0.007 0.000 0.943 205 R CA 0.733 56.783 56.100 -0.083 0.000 1.038 205 R CB 0.371 30.638 30.300 -0.055 0.000 0.957 205 R HN 0.403 nan 8.270 nan 0.000 0.484 206 G N 2.114 110.930 108.800 0.027 0.000 2.168 206 G HA2 -0.266 3.769 3.960 0.124 0.000 0.257 206 G HA3 -0.266 3.769 3.960 0.124 0.000 0.257 206 G C 0.687 175.619 174.900 0.054 0.000 0.997 206 G CA 0.744 45.867 45.100 0.039 0.000 0.708 206 G HN 0.537 nan 8.290 nan 0.000 0.520 207 I N -2.801 117.822 120.570 0.088 0.000 4.154 207 I HA 0.438 4.682 4.170 0.124 0.000 0.334 207 I C 0.715 176.870 176.117 0.063 0.000 1.371 207 I CA -0.420 60.911 61.300 0.052 0.000 1.110 207 I CB 0.097 38.104 38.000 0.012 0.000 1.085 207 I HN 0.158 nan 8.210 nan 0.000 0.398 208 H N 1.788 120.884 119.070 0.042 0.000 2.732 208 H HA 0.569 5.199 4.556 0.124 0.000 0.351 208 H C -0.660 174.684 175.328 0.026 0.000 1.090 208 H CA 0.266 56.345 56.048 0.050 0.000 1.431 208 H CB 1.014 30.847 29.762 0.118 0.000 1.447 208 H HN 0.197 nan 8.280 nan 0.000 0.582 209 S N 2.905 118.174 115.700 -0.718 0.000 2.603 209 S HA 0.630 5.174 4.470 0.124 0.000 0.274 209 S C -1.400 172.847 174.600 -0.589 0.000 1.168 209 S CA -0.217 57.662 58.200 -0.535 0.000 0.963 209 S CB 0.473 63.525 63.200 -0.247 0.000 1.078 209 S HN 1.022 nan 8.310 nan 0.000 0.477 210 A N 3.581 126.142 122.820 -0.431 0.000 2.305 210 A HA 0.839 5.233 4.320 0.124 0.000 0.322 210 A C -0.377 177.099 177.584 -0.180 0.000 1.187 210 A CA -0.633 51.276 52.037 -0.214 0.000 0.825 210 A CB 0.193 19.180 19.000 -0.022 0.000 1.164 210 A HN 1.048 nan 8.150 nan 0.000 0.498 211 I N -1.027 119.417 120.570 -0.210 0.000 2.646 211 I HA 0.543 4.788 4.170 0.124 0.000 0.299 211 I C -0.568 175.440 176.117 -0.182 0.000 1.036 211 I CA -0.815 60.342 61.300 -0.239 0.000 1.074 211 I CB 1.885 39.658 38.000 -0.379 0.000 1.258 211 I HN 0.400 nan 8.210 nan 0.000 0.430 212 D N 4.304 124.629 120.400 -0.125 0.000 2.348 212 D HA 0.341 5.056 4.640 0.124 0.000 0.259 212 D C 0.938 177.204 176.300 -0.057 0.000 1.296 212 D CA 0.280 54.245 54.000 -0.058 0.000 0.931 212 D CB 1.367 42.147 40.800 -0.034 0.000 1.067 212 D HN 0.784 nan 8.370 nan 0.000 0.503 213 A N 2.864 125.679 122.820 -0.008 0.000 2.206 213 A HA -0.055 4.339 4.320 0.124 0.000 0.211 213 A C 1.903 179.561 177.584 0.123 0.000 1.158 213 A CA 0.815 52.894 52.037 0.069 0.000 0.761 213 A CB -0.204 18.919 19.000 0.205 0.000 0.801 213 A HN 0.524 nan 8.150 nan 0.000 0.473 214 S N -0.723 115.049 115.700 0.121 0.000 2.562 214 S HA 0.051 4.596 4.470 0.124 0.000 0.221 214 S C 0.878 175.578 174.600 0.166 0.000 0.975 214 S CA -0.202 58.119 58.200 0.203 0.000 0.918 214 S CB -0.110 63.193 63.200 0.170 0.000 0.772 214 S HN 0.516 nan 8.310 nan 0.000 0.531 215 Q N 2.486 122.343 119.800 0.094 0.000 2.414 215 Q HA 0.276 4.691 4.340 0.124 0.000 0.206 215 Q C 0.493 176.551 176.000 0.096 0.000 1.058 215 Q CA 0.183 56.023 55.803 0.061 0.000 1.025 215 Q CB 0.129 28.881 28.738 0.024 0.000 1.196 215 Q HN 0.551 nan 8.270 nan 0.000 0.586 216 T N -2.313 112.284 114.554 0.071 0.000 2.856 216 T HA 0.109 4.534 4.350 0.124 0.000 0.306 216 T C -1.843 172.907 174.700 0.084 0.000 1.062 216 T CA -1.341 60.810 62.100 0.085 0.000 1.083 216 T CB 0.180 69.085 68.868 0.061 0.000 0.984 216 T HN 0.226 nan 8.240 nan 0.000 0.542 217 P HA -0.103 nan 4.420 nan 0.000 0.216 217 P C 1.047 178.405 177.300 0.096 0.000 1.153 217 P CA 1.051 64.201 63.100 0.083 0.000 0.858 217 P CB 0.004 31.727 31.700 0.038 0.000 0.789 218 D N -1.293 119.146 120.400 0.064 0.000 2.117 218 D HA -0.097 4.617 4.640 0.124 0.000 0.197 218 D C 1.959 178.325 176.300 0.110 0.000 0.987 218 D CA 0.956 55.001 54.000 0.075 0.000 0.829 218 D CB -0.754 40.066 40.800 0.034 0.000 0.961 218 D HN -0.014 nan 8.370 nan 0.000 0.460 219 V N 0.346 120.301 119.914 0.069 0.000 2.453 219 V HA -0.152 4.042 4.120 0.124 0.000 0.247 219 V C 2.563 178.670 176.094 0.022 0.000 1.048 219 V CA 0.795 63.120 62.300 0.040 0.000 1.049 219 V CB -0.237 31.597 31.823 0.019 0.000 0.672 219 V HN 0.053 nan 8.190 nan 0.000 0.457 220 V N -0.549 119.387 119.914 0.035 0.000 2.343 220 V HA -0.258 3.936 4.120 0.124 0.000 0.247 220 V C 2.165 178.243 176.094 -0.027 0.000 1.051 220 V CA 2.361 64.646 62.300 -0.025 0.000 1.036 220 V CB -0.711 31.121 31.823 0.015 0.000 0.654 220 V HN 0.552 nan 8.190 nan 0.000 0.451 221 F N 1.490 121.406 119.950 -0.057 0.000 2.095 221 F HA -0.188 4.416 4.527 0.129 0.000 0.298 221 F C 2.306 178.066 175.800 -0.066 0.000 1.104 221 F CA 1.645 59.617 58.000 -0.046 0.000 1.232 221 F CB -0.532 38.461 39.000 -0.012 0.000 0.987 221 F HN 0.079 nan 8.300 nan 0.000 0.475 222 A N -0.930 121.925 122.820 0.058 0.000 1.969 222 A HA -0.128 4.266 4.320 0.124 0.000 0.218 222 A C 2.299 179.801 177.584 -0.136 0.000 1.169 222 A CA 1.820 53.837 52.037 -0.033 0.000 0.635 222 A CB -1.073 17.955 19.000 0.047 0.000 0.810 222 A HN 0.433 nan 8.150 nan 0.000 0.445 223 S N -0.109 115.499 115.700 -0.154 0.000 2.368 223 S HA -0.071 4.473 4.470 0.124 0.000 0.224 223 S C 1.775 176.192 174.600 -0.304 0.000 1.029 223 S CA 1.358 59.441 58.200 -0.194 0.000 0.988 223 S CB -0.427 62.658 63.200 -0.191 0.000 0.838 223 S HN 0.573 nan 8.310 nan 0.000 0.462 224 I N 1.531 121.847 120.570 -0.423 0.000 2.252 224 I HA -0.156 4.088 4.170 0.124 0.000 0.245 224 I C 2.037 177.735 176.117 -0.699 0.000 1.102 224 I CA 1.021 61.923 61.300 -0.663 0.000 1.385 224 I CB -0.411 37.158 38.000 -0.718 0.000 1.064 224 I HN 0.227 nan 8.210 nan 0.000 0.414 225 L N 0.578 121.523 121.223 -0.464 0.000 2.079 225 L HA -0.232 4.183 4.340 0.124 0.000 0.210 225 L C 2.846 179.675 176.870 -0.069 0.000 1.081 225 L CA 1.409 56.150 54.840 -0.165 0.000 0.752 225 L CB -0.795 41.181 42.059 -0.139 0.000 0.896 225 L HN 0.277 nan 8.230 nan 0.000 0.433 226 A N -0.007 122.736 122.820 -0.128 0.000 1.898 226 A HA -0.091 4.304 4.320 0.124 0.000 0.216 226 A C 2.536 180.077 177.584 -0.073 0.000 1.181 226 A CA 1.517 53.509 52.037 -0.074 0.000 0.620 226 A CB -0.582 18.369 19.000 -0.082 0.000 0.819 226 A HN 0.384 nan 8.150 nan 0.000 0.442 227 A N -1.135 121.592 122.820 -0.155 0.000 1.930 227 A HA 0.043 4.437 4.320 0.124 0.000 0.217 227 A C 1.911 179.505 177.584 0.017 0.000 1.175 227 A CA 1.452 53.414 52.037 -0.123 0.000 0.627 227 A CB -0.620 18.242 19.000 -0.230 0.000 0.815 227 A HN 0.417 nan 8.150 nan 0.000 0.443 228 F N 1.132 120.999 119.950 -0.138 0.000 2.128 228 F HA -0.112 4.489 4.527 0.123 0.000 0.295 228 F C 3.042 178.772 175.800 -0.116 0.000 1.100 228 F CA 0.973 58.864 58.000 -0.181 0.000 1.260 228 F CB -1.167 37.655 39.000 -0.296 0.000 1.009 228 F HN 0.395 nan 8.300 nan 0.000 0.476 229 S N -0.122 115.671 115.700 0.155 0.000 2.382 229 S HA -0.232 4.313 4.470 0.124 0.000 0.228 229 S C 2.112 176.738 174.600 0.044 0.000 1.027 229 S CA 1.293 59.550 58.200 0.096 0.000 0.991 229 S CB -0.655 62.598 63.200 0.088 0.000 0.823 229 S HN 0.384 nan 8.310 nan 0.000 0.469 230 K N 1.426 121.844 120.400 0.029 0.000 2.097 230 K HA 0.075 4.470 4.320 0.124 0.000 0.205 230 K C 2.314 178.916 176.600 0.003 0.000 1.050 230 K CA 1.027 57.319 56.287 0.008 0.000 0.938 230 K CB -0.546 31.951 32.500 -0.005 0.000 0.718 230 K HN 0.470 nan 8.250 nan 0.000 0.442 231 A N 0.775 123.601 122.820 0.010 0.000 1.898 231 A HA -0.100 4.294 4.320 0.124 0.000 0.216 231 A C 1.898 179.456 177.584 -0.043 0.000 1.181 231 A CA 1.991 54.020 52.037 -0.014 0.000 0.620 231 A CB -0.771 18.227 19.000 -0.004 0.000 0.819 231 A HN 0.523 nan 8.150 nan 0.000 0.442 232 T N -2.608 111.915 114.554 -0.051 0.000 3.272 232 T HA 0.426 4.851 4.350 0.124 0.000 0.250 232 T C 0.460 175.143 174.700 -0.028 0.000 1.082 232 T CA 0.558 62.619 62.100 -0.065 0.000 0.968 232 T CB -0.756 68.054 68.868 -0.097 0.000 1.015 232 T HN 0.571 nan 8.240 nan 0.000 0.563 233 S N 0.000 115.691 115.700 -0.015 0.000 2.498 233 S HA 0.000 4.544 4.470 0.124 0.000 0.327 233 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 233 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517