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 3kum_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GISH 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 K N 2.685 123.087 120.400 0.003 0.000 2.565 2 K HA 0.579 4.899 4.320 0.000 0.000 0.249 2 K C -1.251 175.334 176.600 -0.026 0.000 0.958 2 K CA -0.636 55.644 56.287 -0.012 0.000 0.806 2 K CB 2.531 35.025 32.500 -0.010 0.000 1.194 2 K HN 0.600 nan 8.250 nan 0.000 0.434 3 I N 3.655 124.201 120.570 -0.041 0.000 2.662 3 I HA -0.111 4.059 4.170 0.000 0.000 0.285 3 I C 1.560 177.652 176.117 -0.041 0.000 1.161 3 I CA 0.556 61.825 61.300 -0.052 0.000 1.415 3 I CB 0.502 38.461 38.000 -0.067 0.000 1.385 3 I HN 0.673 nan 8.210 nan 0.000 0.552 4 K N 6.536 126.914 120.400 -0.037 0.000 2.099 4 K HA 0.057 4.377 4.320 0.000 0.000 0.203 4 K C 0.190 176.769 176.600 -0.034 0.000 1.047 4 K CA 0.751 57.021 56.287 -0.027 0.000 0.963 4 K CB 0.445 32.936 32.500 -0.015 0.000 0.759 4 K HN 0.776 nan 8.250 nan 0.000 0.451 5 Q N -0.546 119.230 119.800 -0.040 0.000 2.575 5 Q HA 0.447 4.787 4.340 0.000 0.000 0.290 5 Q C -1.518 174.427 176.000 -0.092 0.000 0.963 5 Q CA -1.142 54.617 55.803 -0.074 0.000 0.783 5 Q CB 2.314 31.025 28.738 -0.044 0.000 1.467 5 Q HN -0.107 nan 8.270 nan 0.000 0.402 6 V N 1.137 120.943 119.914 -0.180 0.000 2.525 6 V HA 0.449 4.570 4.120 0.000 0.000 0.299 6 V C -1.351 174.579 176.094 -0.273 0.000 1.034 6 V CA -0.581 61.632 62.300 -0.146 0.000 0.863 6 V CB 1.506 33.270 31.823 -0.098 0.000 0.999 6 V HN 0.762 nan 8.190 nan 0.000 0.423 7 H N 1.869 120.918 119.070 -0.035 0.000 2.621 7 H HA 0.855 5.411 4.556 0.000 0.000 0.360 7 H C -0.817 174.499 175.328 -0.021 0.000 1.163 7 H CA -0.572 55.462 56.048 -0.022 0.000 1.194 7 H CB 2.298 32.052 29.762 -0.013 0.000 1.649 7 H HN 0.503 nan 8.280 nan 0.000 0.532 8 V N 2.733 122.711 119.914 0.108 0.000 2.932 8 V HA 0.585 4.705 4.120 0.000 0.000 0.307 8 V C -1.498 174.620 176.094 0.040 0.000 1.147 8 V CA -0.670 61.659 62.300 0.048 0.000 0.951 8 V CB 1.786 33.612 31.823 0.006 0.000 1.031 8 V HN 0.952 nan 8.190 nan 0.000 0.426 9 R N 5.030 125.539 120.500 0.015 0.000 2.744 9 R HA 0.912 5.253 4.340 0.000 0.000 0.279 9 R C -0.617 175.675 176.300 -0.013 0.000 0.977 9 R CA -0.471 55.631 56.100 0.003 0.000 0.906 9 R CB 2.107 32.405 30.300 -0.003 0.000 1.197 9 R HN 0.921 nan 8.270 nan 0.000 0.463 10 A N 1.275 124.088 122.820 -0.012 0.000 2.388 10 A HA 0.438 4.758 4.320 0.000 0.000 0.257 10 A C -0.334 177.237 177.584 -0.020 0.000 1.095 10 A CA -0.317 51.708 52.037 -0.019 0.000 0.791 10 A CB 0.945 19.935 19.000 -0.016 0.000 1.029 10 A HN 0.660 nan 8.150 nan 0.000 0.489 11 S N 1.178 116.862 115.700 -0.026 0.000 2.594 11 S HA 0.576 5.046 4.470 0.000 0.000 0.296 11 S C -1.015 173.570 174.600 -0.024 0.000 1.124 11 S CA -0.707 57.478 58.200 -0.026 0.000 1.011 11 S CB 0.540 63.718 63.200 -0.037 0.000 1.016 11 S HN 0.602 nan 8.310 nan 0.000 0.485 12 K N 4.560 124.950 120.400 -0.017 0.000 2.579 12 K HA 0.524 4.844 4.320 0.000 0.000 0.250 12 K C -1.288 175.306 176.600 -0.011 0.000 0.952 12 K CA -0.342 55.935 56.287 -0.016 0.000 0.857 12 K CB 1.497 33.990 32.500 -0.012 0.000 1.123 12 K HN 0.576 nan 8.250 nan 0.000 0.433 13 I N 3.213 123.775 120.570 -0.013 0.000 2.418 13 I HA 0.265 4.436 4.170 0.000 0.000 0.287 13 I C 0.002 176.116 176.117 -0.006 0.000 1.008 13 I CA -1.118 60.176 61.300 -0.009 0.000 1.104 13 I CB 1.507 39.499 38.000 -0.012 0.000 1.264 13 I HN 0.232 nan 8.210 nan 0.000 0.438 14 K N 6.017 126.418 120.400 0.001 0.000 2.355 14 K HA 0.402 4.722 4.320 0.000 0.000 0.270 14 K C -0.430 176.175 176.600 0.008 0.000 1.003 14 K CA -0.253 56.038 56.287 0.007 0.000 0.957 14 K CB 0.950 33.456 32.500 0.011 0.000 0.939 14 K HN 0.507 nan 8.250 nan 0.000 0.482 15 L N 3.104 124.336 121.223 0.015 0.000 2.350 15 L HA 0.192 4.532 4.340 0.000 0.000 0.275 15 L C 1.594 178.480 176.870 0.025 0.000 1.099 15 L CA -0.273 54.577 54.840 0.016 0.000 0.808 15 L CB 0.673 42.748 42.059 0.026 0.000 1.149 15 L HN 0.496 nan 8.230 nan 0.000 0.442 16 K N 1.363 121.778 120.400 0.025 0.000 2.360 16 K HA -0.118 4.203 4.320 0.000 0.000 0.201 16 K C -0.147 176.474 176.600 0.035 0.000 1.046 16 K CA 0.981 57.285 56.287 0.028 0.000 0.940 16 K CB -0.058 32.460 32.500 0.029 0.000 0.748 16 K HN 0.644 nan 8.250 nan 0.000 0.465 17 E N -0.628 119.600 120.200 0.046 0.000 2.396 17 E HA 0.057 4.407 4.350 0.000 0.000 0.280 17 E C -1.056 175.598 176.600 0.090 0.000 1.065 17 E CA -0.901 55.535 56.400 0.060 0.000 0.831 17 E CB 0.594 30.330 29.700 0.060 0.000 1.272 17 E HN 0.014 nan 8.360 nan 0.000 0.443 18 T N -0.569 114.040 114.554 0.091 0.000 2.940 18 T HA 0.336 4.686 4.350 0.000 0.000 0.309 18 T C -0.347 174.469 174.700 0.193 0.000 1.056 18 T CA -0.345 61.825 62.100 0.118 0.000 1.137 18 T CB 0.210 69.124 68.868 0.075 0.000 0.976 18 T HN 0.376 nan 8.240 nan 0.000 0.547 19 F N 2.025 121.993 119.950 0.030 0.000 2.449 19 F HA 0.537 5.064 4.527 0.000 0.000 0.342 19 F C -0.417 175.405 175.800 0.037 0.000 1.127 19 F CA -0.803 57.215 58.000 0.029 0.000 0.975 19 F CB 1.809 40.830 39.000 0.034 0.000 1.146 19 F HN 0.738 nan 8.300 nan 0.000 0.444 20 T N 7.988 122.246 114.554 -0.494 0.000 2.792 20 T HA 0.651 5.001 4.350 0.000 0.000 0.280 20 T C -0.225 174.106 174.700 -0.616 0.000 0.990 20 T CA -0.395 61.447 62.100 -0.430 0.000 0.960 20 T CB 0.925 69.662 68.868 -0.218 0.000 0.939 20 T HN 0.579 nan 8.240 nan 0.000 0.439 21 I N -0.246 120.020 120.570 -0.508 0.000 3.206 21 I HA 0.839 5.009 4.170 0.000 0.000 0.313 21 I C 1.401 177.312 176.117 -0.344 0.000 1.103 21 I CA -1.447 59.594 61.300 -0.432 0.000 0.985 21 I CB 1.102 38.874 38.000 -0.381 0.000 1.240 21 I HN 0.545 nan 8.210 nan 0.000 0.464 22 A N 1.533 124.176 122.820 -0.295 0.000 1.978 22 A HA -0.026 4.294 4.320 0.000 0.000 0.220 22 A C 1.944 179.347 177.584 -0.302 0.000 1.170 22 A CA 1.575 53.460 52.037 -0.254 0.000 0.636 22 A CB -0.994 17.869 19.000 -0.230 0.000 0.810 22 A HN 0.746 nan 8.150 nan 0.000 0.448 23 L N -1.957 118.996 121.223 -0.451 0.000 2.395 23 L HA 0.281 4.621 4.340 0.000 0.000 0.218 23 L C 1.297 177.685 176.870 -0.804 0.000 1.130 23 L CA 0.419 54.882 54.840 -0.628 0.000 0.826 23 L CB -0.549 41.010 42.059 -0.833 0.000 0.941 23 L HN 0.604 nan 8.230 nan 0.000 0.451 24 G N -0.576 107.811 108.800 -0.687 0.000 2.352 24 G HA2 0.202 4.162 3.960 0.000 0.000 0.283 24 G HA3 0.202 4.162 3.960 0.000 0.000 0.283 24 G C -1.066 173.743 174.900 -0.153 0.000 1.308 24 G CA -0.157 44.730 45.100 -0.354 0.000 0.892 24 G HN -0.036 nan 8.290 nan 0.000 0.504 25 T N -1.846 112.765 114.554 0.095 0.000 2.893 25 T HA 0.763 5.113 4.350 0.000 0.000 0.291 25 T C -0.546 174.291 174.700 0.229 0.000 1.028 25 T CA -0.567 61.601 62.100 0.113 0.000 0.995 25 T CB 2.047 70.941 68.868 0.042 0.000 1.051 25 T HN 1.411 nan 8.240 nan 0.000 0.470 26 I N 0.902 121.607 120.570 0.224 0.000 2.608 26 I HA 0.509 4.679 4.170 0.000 0.000 0.295 26 I C -0.024 176.179 176.117 0.143 0.000 1.049 26 I CA -0.827 60.583 61.300 0.184 0.000 1.063 26 I CB 2.182 40.306 38.000 0.207 0.000 1.248 26 I HN 0.924 nan 8.210 nan 0.000 0.424 27 E N 3.342 123.595 120.200 0.087 0.000 2.571 27 E HA 0.165 4.515 4.350 0.000 0.000 0.222 27 E C -0.388 176.237 176.600 0.041 0.000 0.904 27 E CA -0.045 56.395 56.400 0.067 0.000 1.157 27 E CB 1.179 30.910 29.700 0.051 0.000 1.158 27 E HN 0.451 nan 8.360 nan 0.000 0.540 28 S N 0.308 116.025 115.700 0.028 0.000 2.536 28 S HA 0.613 5.083 4.470 0.000 0.000 0.271 28 S C -1.542 173.051 174.600 -0.011 0.000 1.134 28 S CA -0.578 57.626 58.200 0.006 0.000 0.897 28 S CB 1.589 64.790 63.200 0.001 0.000 1.094 28 S HN 0.133 nan 8.310 nan 0.000 0.473 29 A N 3.667 126.474 122.820 -0.021 0.000 2.391 29 A HA 0.544 4.864 4.320 0.000 0.000 0.316 29 A C -0.894 176.666 177.584 -0.039 0.000 1.381 29 A CA -0.450 51.564 52.037 -0.038 0.000 0.998 29 A CB -0.074 18.898 19.000 -0.046 0.000 1.147 29 A HN 0.720 nan 8.150 nan 0.000 0.545 30 D N 2.224 122.596 120.400 -0.046 0.000 2.349 30 D HA 0.515 5.156 4.640 0.000 0.000 0.232 30 D C -0.005 176.264 176.300 -0.052 0.000 1.071 30 D CA 0.255 54.229 54.000 -0.044 0.000 0.832 30 D CB 1.657 42.431 40.800 -0.043 0.000 1.086 30 D HN 0.547 nan 8.370 nan 0.000 0.504 31 S N -0.052 115.620 115.700 -0.047 0.000 2.618 31 S HA 0.828 5.298 4.470 0.000 0.000 0.277 31 S C -0.903 173.673 174.600 -0.042 0.000 1.138 31 S CA -1.075 57.096 58.200 -0.049 0.000 0.844 31 S CB 1.913 65.083 63.200 -0.049 0.000 1.127 31 S HN 0.372 nan 8.310 nan 0.000 0.474 32 A N 1.279 124.075 122.820 -0.040 0.000 2.274 32 A HA 0.754 5.074 4.320 0.000 0.000 0.309 32 A C -0.448 177.123 177.584 -0.022 0.000 1.226 32 A CA -0.790 51.227 52.037 -0.032 0.000 0.853 32 A CB -0.114 18.865 19.000 -0.036 0.000 1.146 32 A HN 0.800 nan 8.150 nan 0.000 0.518 33 I N 3.201 123.760 120.570 -0.019 0.000 2.378 33 I HA 0.352 4.522 4.170 0.000 0.000 0.291 33 I C -0.592 175.537 176.117 0.020 0.000 0.992 33 I CA -0.684 60.612 61.300 -0.006 0.000 1.154 33 I CB 1.810 39.786 38.000 -0.041 0.000 1.315 33 I HN 0.303 nan 8.210 nan 0.000 0.448 34 V N 6.131 126.072 119.914 0.044 0.000 2.630 34 V HA 0.385 4.505 4.120 0.000 0.000 0.305 34 V C -0.188 175.927 176.094 0.036 0.000 1.046 34 V CA -0.599 61.724 62.300 0.038 0.000 0.934 34 V CB 2.050 33.884 31.823 0.018 0.000 1.003 34 V HN 0.669 nan 8.190 nan 0.000 0.451 35 E N 4.045 124.242 120.200 -0.005 0.000 2.220 35 E HA 0.512 4.862 4.350 0.000 0.000 0.256 35 E C -1.353 175.186 176.600 -0.102 0.000 0.881 35 E CA -0.349 55.972 56.400 -0.131 0.000 0.766 35 E CB 2.254 31.916 29.700 -0.062 0.000 1.187 35 E HN 0.508 nan 8.360 nan 0.000 0.419 36 I N 2.612 123.080 120.570 -0.170 0.000 2.378 36 I HA 0.263 4.433 4.170 0.000 0.000 0.291 36 I C -0.052 175.985 176.117 -0.133 0.000 0.992 36 I CA -0.469 60.760 61.300 -0.119 0.000 1.154 36 I CB 1.580 39.510 38.000 -0.116 0.000 1.315 36 I HN 0.454 nan 8.210 nan 0.000 0.448 37 E N 5.126 125.279 120.200 -0.079 0.000 2.199 37 E HA 0.434 4.784 4.350 0.000 0.000 0.269 37 E C -0.669 175.900 176.600 -0.051 0.000 0.899 37 E CA -0.599 55.761 56.400 -0.067 0.000 0.772 37 E CB 1.772 31.454 29.700 -0.030 0.000 1.155 37 E HN 0.669 nan 8.360 nan 0.000 0.408 38 T N 1.127 115.651 114.554 -0.050 0.000 2.874 38 T HA 0.196 4.546 4.350 0.000 0.000 0.281 38 T C 1.076 175.764 174.700 -0.021 0.000 0.994 38 T CA -0.742 61.336 62.100 -0.036 0.000 1.015 38 T CB 1.242 70.091 68.868 -0.033 0.000 1.028 38 T HN 0.455 nan 8.240 nan 0.000 0.523 39 E N 1.020 121.211 120.200 -0.015 0.000 2.097 39 E HA -0.174 4.177 4.350 0.000 0.000 0.196 39 E C 2.126 178.722 176.600 -0.006 0.000 1.000 39 E CA 1.542 57.936 56.400 -0.009 0.000 0.804 39 E CB -0.151 29.545 29.700 -0.007 0.000 0.740 39 E HN 0.903 nan 8.360 nan 0.000 0.454 40 E N -0.226 119.971 120.200 -0.005 0.000 2.472 40 E HA -0.075 4.275 4.350 0.000 0.000 0.200 40 E C 1.225 177.823 176.600 -0.003 0.000 1.046 40 E CA 0.956 57.355 56.400 -0.002 0.000 0.871 40 E CB 0.001 29.703 29.700 0.003 0.000 0.806 40 E HN 0.280 nan 8.360 nan 0.000 0.533 41 G N 1.027 109.822 108.800 -0.009 0.000 2.179 41 G HA2 -0.233 3.728 3.960 0.000 0.000 0.220 41 G HA3 -0.233 3.728 3.960 0.000 0.000 0.220 41 G C 0.166 175.055 174.900 -0.017 0.000 0.990 41 G CA 0.102 45.197 45.100 -0.010 0.000 0.646 41 G HN 0.212 nan 8.290 nan 0.000 0.517 42 L N 0.933 122.141 121.223 -0.025 0.000 2.397 42 L HA 0.578 4.918 4.340 0.000 0.000 0.271 42 L C 0.383 177.210 176.870 -0.071 0.000 1.148 42 L CA -0.609 54.209 54.840 -0.036 0.000 0.825 42 L CB 1.467 43.505 42.059 -0.035 0.000 1.117 42 L HN -0.039 nan 8.230 nan 0.000 0.456 43 V N 1.727 121.583 119.914 -0.095 0.000 2.531 43 V HA 0.596 4.716 4.120 0.000 0.000 0.301 43 V C 0.369 176.289 176.094 -0.290 0.000 1.034 43 V CA -0.534 61.645 62.300 -0.201 0.000 0.865 43 V CB 1.628 33.317 31.823 -0.224 0.000 0.995 43 V HN 0.883 nan 8.190 nan 0.000 0.424 44 G N 2.907 111.507 108.800 -0.334 0.000 2.420 44 G HA2 0.661 4.621 3.960 0.000 0.000 0.331 44 G HA3 0.661 4.621 3.960 0.000 0.000 0.331 44 G C -1.714 172.935 174.900 -0.419 0.000 1.168 44 G CA -0.413 44.521 45.100 -0.276 0.000 0.936 44 G HN 0.464 nan 8.290 nan 0.000 0.479 45 Y N 0.040 120.332 120.300 -0.014 0.000 2.377 45 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 45 Y C 0.826 176.719 175.900 -0.012 0.000 1.011 45 Y CA -0.257 57.834 58.100 -0.014 0.000 1.093 45 Y CB 2.575 41.028 38.460 -0.012 0.000 1.201 45 Y HN 0.756 nan 8.280 nan 0.000 0.455 46 G N 1.372 110.250 108.800 0.130 0.000 2.658 46 G HA2 0.643 4.603 3.960 0.000 0.000 0.292 46 G HA3 0.643 4.603 3.960 0.000 0.000 0.292 46 G C -1.874 173.061 174.900 0.059 0.000 1.320 46 G CA -0.787 44.358 45.100 0.075 0.000 0.933 46 G HN 0.522 nan 8.290 nan 0.000 0.476 47 E N -0.881 119.338 120.200 0.032 0.000 2.343 47 E HA 0.577 4.928 4.350 0.000 0.000 0.278 47 E C -0.895 175.702 176.600 -0.006 0.000 0.910 47 E CA -1.047 55.358 56.400 0.008 0.000 0.757 47 E CB 2.051 31.749 29.700 -0.003 0.000 1.218 47 E HN 0.777 nan 8.360 nan 0.000 0.435 48 G N 1.600 110.388 108.800 -0.020 0.000 2.814 48 G HA2 0.532 4.492 3.960 0.000 0.000 0.300 48 G HA3 0.532 4.492 3.960 0.000 0.000 0.300 48 G C -0.447 174.422 174.900 -0.052 0.000 1.406 48 G CA -0.508 44.571 45.100 -0.034 0.000 1.041 48 G HN 0.415 nan 8.290 nan 0.000 0.532 49 G N 3.973 112.737 108.800 -0.061 0.000 2.800 49 G HA2 0.611 4.572 3.960 0.000 0.000 0.340 49 G HA3 0.611 4.572 3.960 0.000 0.000 0.340 49 G C -2.338 172.508 174.900 -0.090 0.000 1.089 49 G CA -1.285 43.771 45.100 -0.072 0.000 1.144 49 G HN 0.431 nan 8.290 nan 0.000 0.461 50 P HA 0.264 nan 4.420 nan 0.000 0.280 50 P C 0.206 177.420 177.300 -0.142 0.000 1.244 50 P CA -0.083 62.950 63.100 -0.112 0.000 0.784 50 P CB 2.138 33.779 31.700 -0.098 0.000 0.913 51 G N 3.380 112.084 108.800 -0.160 0.000 2.603 51 G HA2 0.215 4.175 3.960 0.000 0.000 0.324 51 G HA3 0.215 4.175 3.960 0.000 0.000 0.324 51 G C 0.860 175.611 174.900 -0.249 0.000 1.178 51 G CA -0.608 44.332 45.100 -0.268 0.000 1.023 51 G HN 0.587 nan 8.290 nan 0.000 0.482 52 I N 2.554 122.953 120.570 -0.285 0.000 2.248 52 I HA -0.197 3.974 4.170 0.000 0.000 0.248 52 I C 2.005 178.109 176.117 -0.022 0.000 1.107 52 I CA 1.426 62.644 61.300 -0.137 0.000 1.373 52 I CB 0.119 38.050 38.000 -0.115 0.000 1.055 52 I HN 0.657 nan 8.210 nan 0.000 0.418 53 F N -1.371 118.602 119.950 0.039 0.000 2.731 53 F HA 0.240 4.768 4.527 0.000 0.000 0.304 53 F C 1.371 177.206 175.800 0.059 0.000 1.133 53 F CA -0.400 57.626 58.000 0.043 0.000 1.380 53 F CB -0.212 38.803 39.000 0.025 0.000 1.079 53 F HN -0.101 nan 8.300 nan 0.000 0.550 54 I N 0.781 121.528 120.570 0.295 0.000 3.345 54 I HA -0.017 4.153 4.170 0.000 0.000 0.258 54 I C 2.236 178.494 176.117 0.235 0.000 1.134 54 I CA 1.484 62.938 61.300 0.256 0.000 1.457 54 I CB -0.664 37.416 38.000 0.133 0.000 1.425 54 I HN 0.270 nan 8.210 nan 0.000 0.461 55 T N -2.603 112.039 114.554 0.146 0.000 2.985 55 T HA 0.354 4.704 4.350 0.000 0.000 0.254 55 T C 1.507 176.390 174.700 0.306 0.000 1.021 55 T CA 0.723 62.980 62.100 0.262 0.000 0.957 55 T CB 0.895 69.830 68.868 0.112 0.000 1.047 55 T HN 0.464 nan 8.240 nan 0.000 0.511 56 G N 1.346 110.250 108.800 0.173 0.000 2.176 56 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 56 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 56 G C -0.178 174.784 174.900 0.104 0.000 0.979 56 G CA 0.074 45.261 45.100 0.145 0.000 0.641 56 G HN 0.660 nan 8.290 nan 0.000 0.530 57 E N 1.236 121.480 120.200 0.073 0.000 2.383 57 E HA 0.501 4.851 4.350 0.000 0.000 0.264 57 E C 0.801 177.383 176.600 -0.030 0.000 1.050 57 E CA 0.597 57.002 56.400 0.009 0.000 0.896 57 E CB 0.737 30.404 29.700 -0.054 0.000 0.982 57 E HN 0.455 nan 8.360 nan 0.000 0.424 58 T N -0.641 113.892 114.554 -0.035 0.000 2.930 58 T HA 0.238 4.589 4.350 0.000 0.000 0.290 58 T C 0.595 175.262 174.700 -0.054 0.000 1.052 58 T CA -0.917 61.156 62.100 -0.045 0.000 1.017 58 T CB 1.120 69.971 68.868 -0.029 0.000 1.137 58 T HN 0.309 nan 8.240 nan 0.000 0.511 59 L N 1.645 122.835 121.223 -0.054 0.000 2.046 59 L HA 0.161 4.502 4.340 0.000 0.000 0.208 59 L C 2.752 179.592 176.870 -0.050 0.000 1.077 59 L CA 2.513 57.321 54.840 -0.053 0.000 0.747 59 L CB -1.444 40.587 42.059 -0.046 0.000 0.896 59 L HN 0.947 nan 8.230 nan 0.000 0.432 60 A N -0.561 122.234 122.820 -0.042 0.000 1.883 60 A HA -0.101 4.220 4.320 0.000 0.000 0.217 60 A C 2.342 179.894 177.584 -0.053 0.000 1.186 60 A CA 1.697 53.710 52.037 -0.041 0.000 0.624 60 A CB -1.609 17.372 19.000 -0.031 0.000 0.822 60 A HN 0.530 nan 8.150 nan 0.000 0.444 61 G N -1.391 107.378 108.800 -0.052 0.000 2.402 61 G HA2 -0.119 3.842 3.960 0.000 0.000 0.216 61 G HA3 -0.119 3.842 3.960 0.000 0.000 0.216 61 G C 1.560 176.400 174.900 -0.100 0.000 1.162 61 G CA 1.596 46.657 45.100 -0.065 0.000 0.777 61 G HN 0.430 nan 8.290 nan 0.000 0.539 62 T N 1.374 115.872 114.554 -0.095 0.000 2.788 62 T HA -0.028 4.322 4.350 0.000 0.000 0.268 62 T C 2.420 177.047 174.700 -0.122 0.000 1.044 62 T CA 0.847 62.878 62.100 -0.114 0.000 1.139 62 T CB -0.171 68.644 68.868 -0.088 0.000 0.867 62 T HN 0.145 nan 8.240 nan 0.000 0.454 63 L N 0.615 121.782 121.223 -0.094 0.000 2.027 63 L HA -0.088 4.252 4.340 0.000 0.000 0.206 63 L C 2.809 179.614 176.870 -0.110 0.000 1.074 63 L CA 1.563 56.353 54.840 -0.084 0.000 0.745 63 L CB -0.503 41.521 42.059 -0.058 0.000 0.898 63 L HN 0.330 nan 8.230 nan 0.000 0.433 64 E N -0.329 119.804 120.200 -0.112 0.000 2.110 64 E HA -0.210 4.140 4.350 0.000 0.000 0.193 64 E C 1.941 178.420 176.600 -0.202 0.000 0.988 64 E CA 1.815 58.140 56.400 -0.125 0.000 0.804 64 E CB 0.096 29.736 29.700 -0.099 0.000 0.745 64 E HN 0.392 nan 8.360 nan 0.000 0.458 65 T N 1.125 115.513 114.554 -0.276 0.000 2.737 65 T HA -0.094 4.257 4.350 0.000 0.000 0.265 65 T C 1.897 176.178 174.700 -0.698 0.000 1.038 65 T CA 1.212 62.999 62.100 -0.522 0.000 1.144 65 T CB -0.181 68.357 68.868 -0.550 0.000 0.866 65 T HN 0.182 nan 8.240 nan 0.000 0.434 66 I N 1.038 121.369 120.570 -0.399 0.000 2.208 66 I HA -0.206 3.964 4.170 0.000 0.000 0.245 66 I C 2.652 178.694 176.117 -0.125 0.000 1.097 66 I CA 1.480 62.659 61.300 -0.202 0.000 1.363 66 I CB -0.353 37.601 38.000 -0.077 0.000 1.051 66 I HN 0.357 nan 8.210 nan 0.000 0.413 67 E N 0.569 120.687 120.200 -0.136 0.000 2.077 67 E HA -0.210 4.140 4.350 0.000 0.000 0.193 67 E C 2.332 178.886 176.600 -0.078 0.000 0.989 67 E CA 1.122 57.468 56.400 -0.091 0.000 0.800 67 E CB -0.110 29.540 29.700 -0.084 0.000 0.746 67 E HN 0.476 nan 8.360 nan 0.000 0.452 68 L N 0.133 121.277 121.223 -0.132 0.000 2.046 68 L HA -0.188 4.152 4.340 0.000 0.000 0.208 68 L C 2.368 179.275 176.870 0.063 0.000 1.077 68 L CA 0.858 55.653 54.840 -0.075 0.000 0.747 68 L CB -0.403 41.573 42.059 -0.139 0.000 0.896 68 L HN 0.104 nan 8.230 nan 0.000 0.432 69 F N 0.532 120.447 119.950 -0.059 0.000 2.095 69 F HA -0.125 4.403 4.527 0.000 0.000 0.298 69 F C 2.567 178.320 175.800 -0.078 0.000 1.104 69 F CA 1.031 58.988 58.000 -0.071 0.000 1.232 69 F CB -1.756 37.194 39.000 -0.083 0.000 0.987 69 F HN 0.037 nan 8.300 nan 0.000 0.475 70 G N -0.493 108.381 108.800 0.124 0.000 2.513 70 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 70 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 70 G C 1.562 176.455 174.900 -0.011 0.000 1.160 70 G CA 0.957 46.067 45.100 0.017 0.000 0.767 70 G HN 0.398 nan 8.290 nan 0.000 0.571 71 Q N 0.155 119.950 119.800 -0.009 0.000 2.124 71 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 71 Q C 2.909 178.905 176.000 -0.008 0.000 0.977 71 Q CA 1.250 57.042 55.803 -0.019 0.000 0.850 71 Q CB -0.256 28.472 28.738 -0.017 0.000 0.901 71 Q HN 0.509 nan 8.270 nan 0.000 0.429 72 A N 1.195 124.024 122.820 0.016 0.000 2.119 72 A HA -0.042 4.278 4.320 0.000 0.000 0.216 72 A C 1.890 179.461 177.584 -0.022 0.000 1.152 72 A CA 0.660 52.701 52.037 0.007 0.000 0.708 72 A CB -0.468 18.554 19.000 0.037 0.000 0.805 72 A HN 0.530 nan 8.150 nan 0.000 0.460 73 I N -3.595 116.955 120.570 -0.033 0.000 3.956 73 I HA 0.365 4.535 4.170 0.000 0.000 0.333 73 I C -0.101 175.983 176.117 -0.055 0.000 1.302 73 I CA -0.434 60.830 61.300 -0.061 0.000 1.122 73 I CB -0.043 37.903 38.000 -0.090 0.000 1.013 73 I HN -0.046 nan 8.210 nan 0.000 0.405 74 I N 3.681 124.224 120.570 -0.045 0.000 2.668 74 I HA 0.141 4.311 4.170 0.000 0.000 0.285 74 I C 1.486 177.581 176.117 -0.037 0.000 1.168 74 I CA 1.399 62.673 61.300 -0.043 0.000 1.424 74 I CB 0.374 38.350 38.000 -0.040 0.000 1.377 74 I HN 0.570 nan 8.210 nan 0.000 0.560 75 G N 5.207 113.985 108.800 -0.036 0.000 2.175 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 75 G C 0.125 175.008 174.900 -0.029 0.000 0.982 75 G CA -0.468 44.615 45.100 -0.028 0.000 0.641 75 G HN 0.458 nan 8.290 nan 0.000 0.527 76 L N 0.483 121.682 121.223 -0.040 0.000 2.421 76 L HA 0.459 4.799 4.340 0.000 0.000 0.263 76 L C 0.583 177.430 176.870 -0.039 0.000 1.122 76 L CA -1.063 53.751 54.840 -0.042 0.000 0.804 76 L CB 0.824 42.846 42.059 -0.061 0.000 1.150 76 L HN 0.149 nan 8.230 nan 0.000 0.457 77 N N 1.685 120.371 118.700 -0.022 0.000 2.444 77 N HA 0.176 4.917 4.740 0.000 0.000 0.271 77 N C -2.020 173.467 175.510 -0.037 0.000 1.069 77 N CA -1.808 51.245 53.050 0.005 0.000 0.965 77 N CB 1.825 40.347 38.487 0.059 0.000 1.092 77 N HN 0.220 nan 8.380 nan 0.000 0.476 78 P HA -0.041 nan 4.420 nan 0.000 0.219 78 P C 0.743 177.853 177.300 -0.317 0.000 1.146 78 P CA 1.065 64.019 63.100 -0.242 0.000 0.808 78 P CB 0.043 31.547 31.700 -0.327 0.000 0.779 79 F N -1.239 118.633 119.950 -0.131 0.000 2.407 79 F HA -0.015 4.512 4.527 0.000 0.000 0.299 79 F C 1.415 177.147 175.800 -0.114 0.000 1.097 79 F CA 0.740 58.662 58.000 -0.130 0.000 1.422 79 F CB -0.769 38.179 39.000 -0.087 0.000 1.067 79 F HN -0.125 nan 8.300 nan 0.000 0.539 80 N N 1.428 120.160 118.700 0.052 0.000 3.254 80 N HA -0.038 4.702 4.740 0.000 0.000 0.308 80 N C 1.352 176.826 175.510 -0.061 0.000 1.281 80 N CA 0.117 53.171 53.050 0.007 0.000 1.212 80 N CB -0.445 38.039 38.487 -0.005 0.000 1.478 80 N HN 0.153 nan 8.380 nan 0.000 0.548 81 I N 0.721 121.245 120.570 -0.078 0.000 2.454 81 I HA -0.156 4.014 4.170 0.000 0.000 0.254 81 I C 1.799 177.832 176.117 -0.139 0.000 1.156 81 I CA 1.287 62.515 61.300 -0.120 0.000 1.433 81 I CB 0.108 38.049 38.000 -0.099 0.000 1.082 81 I HN 0.289 nan 8.210 nan 0.000 0.432 82 E N 0.532 120.681 120.200 -0.084 0.000 2.051 82 E HA -0.295 4.056 4.350 0.000 0.000 0.192 82 E C 2.158 178.714 176.600 -0.072 0.000 0.991 82 E CA 1.391 57.745 56.400 -0.077 0.000 0.799 82 E CB -0.322 29.392 29.700 0.024 0.000 0.748 82 E HN 0.541 nan 8.360 nan 0.000 0.449 83 K N 0.703 121.066 120.400 -0.062 0.000 2.103 83 K HA -0.042 4.279 4.320 0.000 0.000 0.204 83 K C 2.287 178.820 176.600 -0.113 0.000 1.052 83 K CA 0.488 56.735 56.287 -0.066 0.000 0.945 83 K CB -0.046 32.423 32.500 -0.052 0.000 0.722 83 K HN 0.010 nan 8.250 nan 0.000 0.443 84 I N 0.705 121.180 120.570 -0.158 0.000 2.208 84 I HA -0.311 3.859 4.170 0.000 0.000 0.245 84 I C 2.253 178.160 176.117 -0.350 0.000 1.097 84 I CA 1.221 62.368 61.300 -0.255 0.000 1.363 84 I CB -0.332 37.493 38.000 -0.291 0.000 1.051 84 I HN 0.334 nan 8.210 nan 0.000 0.413 85 H N -0.045 118.867 119.070 -0.264 0.000 2.462 85 H HA -0.128 4.429 4.556 0.000 0.000 0.292 85 H C 2.065 177.281 175.328 -0.187 0.000 1.049 85 H CA 1.253 57.148 56.048 -0.256 0.000 1.334 85 H CB 0.098 29.677 29.762 -0.306 0.000 1.404 85 H HN 0.472 nan 8.280 nan 0.000 0.544 86 E N 0.780 120.949 120.200 -0.052 0.000 2.047 86 E HA -0.113 4.237 4.350 0.000 0.000 0.191 86 E C 2.263 178.822 176.600 -0.067 0.000 0.987 86 E CA 1.050 57.428 56.400 -0.037 0.000 0.799 86 E CB 0.202 29.884 29.700 -0.029 0.000 0.752 86 E HN 0.073 nan 8.360 nan 0.000 0.449 87 V N 1.256 121.103 119.914 -0.112 0.000 2.343 87 V HA -0.304 3.817 4.120 0.000 0.000 0.247 87 V C 2.500 178.494 176.094 -0.166 0.000 1.051 87 V CA 2.027 64.258 62.300 -0.115 0.000 1.036 87 V CB -0.443 31.303 31.823 -0.129 0.000 0.654 87 V HN 0.393 nan 8.190 nan 0.000 0.451 88 M N -0.499 118.884 119.600 -0.360 0.000 2.132 88 M HA -0.163 4.317 4.480 0.000 0.000 0.263 88 M C 1.988 178.171 176.300 -0.195 0.000 1.065 88 M CA 1.759 56.665 55.300 -0.655 0.000 1.122 88 M CB -0.682 31.200 32.600 -1.197 0.000 1.365 88 M HN 0.312 nan 8.290 nan 0.000 0.411 89 D N 0.394 120.736 120.400 -0.096 0.000 2.178 89 D HA -0.142 4.498 4.640 0.000 0.000 0.201 89 D C 1.948 178.282 176.300 0.058 0.000 0.980 89 D CA 0.983 55.000 54.000 0.029 0.000 0.842 89 D CB -0.316 40.511 40.800 0.044 0.000 0.948 89 D HN 0.144 nan 8.370 nan 0.000 0.472 90 K N 0.734 121.153 120.400 0.031 0.000 2.155 90 K HA 0.002 4.322 4.320 0.000 0.000 0.203 90 K C 2.137 178.785 176.600 0.080 0.000 1.052 90 K CA 0.320 56.634 56.287 0.046 0.000 0.948 90 K CB -0.181 32.332 32.500 0.022 0.000 0.728 90 K HN 0.225 nan 8.250 nan 0.000 0.448 91 I N -0.208 120.438 120.570 0.127 0.000 2.333 91 I HA -0.121 4.049 4.170 0.000 0.000 0.246 91 I C 1.060 177.288 176.117 0.186 0.000 1.106 91 I CA 0.409 61.820 61.300 0.184 0.000 1.411 91 I CB 0.107 38.305 38.000 0.329 0.000 1.082 91 I HN -0.055 nan 8.210 nan 0.000 0.420 92 S N -0.357 115.496 115.700 0.254 0.000 2.532 92 S HA 0.603 5.073 4.470 0.000 0.000 0.299 92 S C 0.503 175.214 174.600 0.186 0.000 1.105 92 S CA -0.404 57.916 58.200 0.199 0.000 1.018 92 S CB 1.829 65.158 63.200 0.215 0.000 1.021 92 S HN 0.197 nan 8.310 nan 0.000 0.483 93 A N 3.610 126.532 122.820 0.169 0.000 2.119 93 A HA 0.378 4.698 4.320 0.000 0.000 0.216 93 A C 0.223 177.989 177.584 0.304 0.000 1.152 93 A CA 0.555 52.705 52.037 0.188 0.000 0.708 93 A CB -0.250 18.838 19.000 0.148 0.000 0.805 93 A HN 1.010 nan 8.150 nan 0.000 0.460 94 F N -1.941 118.070 119.950 0.102 0.000 2.767 94 F HA 0.495 5.022 4.527 0.000 0.000 0.341 94 F C -0.695 175.167 175.800 0.104 0.000 1.192 94 F CA -0.273 57.793 58.000 0.109 0.000 1.127 94 F CB 0.908 39.967 39.000 0.098 0.000 1.388 94 F HN 0.201 nan 8.300 nan 0.000 0.574 95 A N 7.273 129.783 122.820 -0.516 0.000 2.883 95 A HA 0.354 4.674 4.320 0.000 0.000 0.238 95 A C -2.556 174.858 177.584 -0.284 0.000 1.307 95 A CA -0.456 51.331 52.037 -0.417 0.000 1.267 95 A CB -0.283 18.640 19.000 -0.128 0.000 1.294 95 A HN 0.381 nan 8.150 nan 0.000 0.834 96 P HA -0.211 nan 4.420 nan 0.000 0.217 96 P C 1.574 178.802 177.300 -0.119 0.000 1.148 96 P CA 2.018 64.993 63.100 -0.208 0.000 0.828 96 P CB 0.239 31.790 31.700 -0.248 0.000 0.783 97 A N 0.590 123.319 122.820 -0.152 0.000 1.873 97 A HA 0.018 4.338 4.320 0.000 0.000 0.215 97 A C 2.544 180.107 177.584 -0.034 0.000 1.186 97 A CA 2.044 54.026 52.037 -0.093 0.000 0.616 97 A CB -1.506 17.428 19.000 -0.109 0.000 0.823 97 A HN 0.227 nan 8.150 nan 0.000 0.442 98 A N -0.037 122.770 122.820 -0.023 0.000 1.877 98 A HA -0.148 4.172 4.320 0.000 0.000 0.216 98 A C 2.110 179.838 177.584 0.240 0.000 1.186 98 A CA 1.813 53.886 52.037 0.060 0.000 0.620 98 A CB -0.440 18.525 19.000 -0.058 0.000 0.822 98 A HN 0.536 nan 8.150 nan 0.000 0.443 99 K N -0.235 120.316 120.400 0.252 0.000 2.057 99 K HA -0.031 4.289 4.320 0.000 0.000 0.207 99 K C 2.261 178.887 176.600 0.043 0.000 1.049 99 K CA 1.094 57.447 56.287 0.110 0.000 0.931 99 K CB -0.323 32.213 32.500 0.060 0.000 0.714 99 K HN 0.429 nan 8.250 nan 0.000 0.440 100 A N 1.578 124.432 122.820 0.056 0.000 1.933 100 A HA -0.108 4.212 4.320 0.000 0.000 0.218 100 A C 2.366 179.975 177.584 0.041 0.000 1.175 100 A CA 1.744 53.812 52.037 0.052 0.000 0.628 100 A CB -0.639 18.370 19.000 0.016 0.000 0.814 100 A HN 0.330 nan 8.150 nan 0.000 0.444 101 A N 0.229 123.071 122.820 0.037 0.000 1.877 101 A HA -0.090 4.230 4.320 0.000 0.000 0.216 101 A C 2.028 179.629 177.584 0.029 0.000 1.186 101 A CA 1.701 53.758 52.037 0.033 0.000 0.620 101 A CB -0.495 18.524 19.000 0.032 0.000 0.822 101 A HN 0.405 nan 8.150 nan 0.000 0.443 102 I N 0.422 121.006 120.570 0.023 0.000 2.202 102 I HA -0.202 3.968 4.170 0.000 0.000 0.242 102 I C 2.334 178.419 176.117 -0.054 0.000 1.091 102 I CA 1.784 63.064 61.300 -0.032 0.000 1.368 102 I CB -1.479 36.466 38.000 -0.091 0.000 1.058 102 I HN 0.492 nan 8.210 nan 0.000 0.410 103 D N 1.471 121.846 120.400 -0.042 0.000 2.127 103 D HA -0.230 4.410 4.640 0.000 0.000 0.190 103 D C 2.311 178.734 176.300 0.206 0.000 1.000 103 D CA 1.764 55.816 54.000 0.086 0.000 0.839 103 D CB -0.028 40.897 40.800 0.209 0.000 0.955 103 D HN 0.306 nan 8.370 nan 0.000 0.446 104 I N 1.165 121.820 120.570 0.140 0.000 2.194 104 I HA -0.294 3.876 4.170 0.000 0.000 0.246 104 I C 2.756 178.936 176.117 0.105 0.000 1.093 104 I CA 1.263 62.641 61.300 0.129 0.000 1.355 104 I CB -0.349 37.691 38.000 0.068 0.000 1.046 104 I HN 0.050 nan 8.210 nan 0.000 0.413 105 A N -0.293 122.554 122.820 0.045 0.000 1.933 105 A HA -0.219 4.101 4.320 0.000 0.000 0.218 105 A C 2.425 179.973 177.584 -0.061 0.000 1.175 105 A CA 1.717 53.747 52.037 -0.012 0.000 0.628 105 A CB -1.111 17.861 19.000 -0.047 0.000 0.814 105 A HN 0.551 nan 8.150 nan 0.000 0.444 106 C N -2.300 116.956 119.300 -0.074 0.000 2.440 106 C HA -0.063 4.397 4.460 0.000 0.000 0.278 106 C C 2.445 177.271 174.990 -0.273 0.000 1.295 106 C CA 0.819 59.717 59.018 -0.200 0.000 1.738 106 C CB -1.606 25.987 27.740 -0.245 0.000 1.987 106 C HN 0.713 nan 8.230 nan 0.000 0.492 107 Y N 0.731 120.956 120.300 -0.126 0.000 2.314 107 Y HA -0.128 4.422 4.550 0.000 0.000 0.293 107 Y C 2.269 178.084 175.900 -0.141 0.000 1.129 107 Y CA 1.826 59.852 58.100 -0.123 0.000 1.201 107 Y CB -0.383 38.045 38.460 -0.054 0.000 0.999 107 Y HN 0.309 nan 8.280 nan 0.000 0.541 108 D N 0.089 120.498 120.400 0.016 0.000 2.097 108 D HA -0.155 4.485 4.640 0.000 0.000 0.197 108 D C 2.068 178.315 176.300 -0.088 0.000 0.984 108 D CA 1.219 55.203 54.000 -0.026 0.000 0.826 108 D CB -0.228 40.578 40.800 0.011 0.000 0.973 108 D HN 0.265 nan 8.370 nan 0.000 0.460 109 L N -0.280 120.855 121.223 -0.146 0.000 2.017 109 L HA -0.172 4.169 4.340 0.000 0.000 0.208 109 L C 2.792 179.501 176.870 -0.269 0.000 1.073 109 L CA 0.944 55.669 54.840 -0.191 0.000 0.745 109 L CB -0.376 41.548 42.059 -0.226 0.000 0.894 109 L HN 0.132 nan 8.230 nan 0.000 0.432 110 M N -0.638 118.688 119.600 -0.457 0.000 2.082 110 M HA -0.187 4.294 4.480 0.000 0.000 0.258 110 M C 2.318 178.525 176.300 -0.154 0.000 1.069 110 M CA 2.092 56.990 55.300 -0.670 0.000 1.102 110 M CB -0.996 31.136 32.600 -0.781 0.000 1.336 110 M HN 0.392 nan 8.290 nan 0.000 0.404 111 G N -0.492 108.249 108.800 -0.098 0.000 2.422 111 G HA2 -0.224 3.737 3.960 0.000 0.000 0.218 111 G HA3 -0.224 3.737 3.960 0.000 0.000 0.218 111 G C 1.402 176.293 174.900 -0.016 0.000 1.146 111 G CA 0.592 45.671 45.100 -0.034 0.000 0.769 111 G HN 0.511 nan 8.290 nan 0.000 0.547 112 Q N -0.341 119.441 119.800 -0.031 0.000 2.123 112 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 112 Q C 2.486 178.499 176.000 0.022 0.000 0.966 112 Q CA 1.308 57.107 55.803 -0.007 0.000 0.845 112 Q CB -0.090 28.637 28.738 -0.018 0.000 0.907 112 Q HN 0.352 nan 8.270 nan 0.000 0.439 113 K N 1.063 121.490 120.400 0.045 0.000 2.097 113 K HA -0.064 4.256 4.320 0.000 0.000 0.205 113 K C 1.596 178.276 176.600 0.134 0.000 1.050 113 K CA 1.394 57.751 56.287 0.118 0.000 0.938 113 K CB -0.230 32.419 32.500 0.248 0.000 0.718 113 K HN 0.153 nan 8.250 nan 0.000 0.442 114 A N 0.052 122.967 122.820 0.157 0.000 2.169 114 A HA 0.043 4.363 4.320 0.000 0.000 0.212 114 A C -0.097 177.517 177.584 0.049 0.000 1.153 114 A CA 0.601 52.705 52.037 0.111 0.000 0.756 114 A CB -0.260 18.828 19.000 0.147 0.000 0.813 114 A HN 0.477 nan 8.150 nan 0.000 0.471 115 Q N -1.560 118.261 119.800 0.036 0.000 2.470 115 Q HA -0.164 4.176 4.340 0.000 0.000 0.294 115 Q C -1.221 174.777 176.000 -0.004 0.000 1.356 115 Q CA 0.690 56.501 55.803 0.014 0.000 0.805 115 Q CB -1.914 26.833 28.738 0.015 0.000 1.157 115 Q HN 0.638 nan 8.270 nan 0.000 0.431 116 L N -1.177 120.034 121.223 -0.020 0.000 2.424 116 L HA 0.615 4.955 4.340 0.000 0.000 0.258 116 L C -2.442 174.357 176.870 -0.119 0.000 0.995 116 L CA -2.419 52.382 54.840 -0.065 0.000 0.821 116 L CB 2.103 44.130 42.059 -0.054 0.000 1.383 116 L HN -0.190 nan 8.230 nan 0.000 0.410 117 P HA 0.047 nan 4.420 nan 0.000 0.271 117 P C 0.464 177.572 177.300 -0.320 0.000 1.216 117 P CA -0.363 62.574 63.100 -0.271 0.000 0.771 117 P CB 0.731 32.136 31.700 -0.491 0.000 0.864 118 L N 5.146 126.187 121.223 -0.304 0.000 2.089 118 L HA -0.239 4.101 4.340 0.000 0.000 0.213 118 L C 1.923 178.804 176.870 0.018 0.000 1.079 118 L CA 2.057 56.771 54.840 -0.210 0.000 0.758 118 L CB -1.658 40.143 42.059 -0.429 0.000 0.891 118 L HN 0.477 nan 8.230 nan 0.000 0.433 119 Y N -1.729 118.752 120.300 0.301 0.000 2.483 119 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 119 Y C 2.006 177.999 175.900 0.156 0.000 1.143 119 Y CA 0.936 59.193 58.100 0.261 0.000 1.289 119 Y CB -1.162 37.461 38.460 0.272 0.000 0.983 119 Y HN 0.298 nan 8.280 nan 0.000 0.556 120 Q N 0.553 120.284 119.800 -0.114 0.000 2.389 120 Q HA 0.157 4.497 4.340 0.000 0.000 0.204 120 Q C 1.820 177.860 176.000 0.067 0.000 0.944 120 Q CA 0.712 56.514 55.803 -0.002 0.000 0.908 120 Q CB 0.194 28.843 28.738 -0.148 0.000 1.002 120 Q HN 0.624 nan 8.270 nan 0.000 0.493 121 L N -0.275 120.992 121.223 0.072 0.000 2.567 121 L HA 0.118 4.458 4.340 0.000 0.000 0.225 121 L C 1.354 178.313 176.870 0.149 0.000 1.119 121 L CA 0.225 55.135 54.840 0.117 0.000 0.871 121 L CB 0.202 42.344 42.059 0.138 0.000 1.036 121 L HN 0.057 nan 8.230 nan 0.000 0.459 122 L N -0.817 120.496 121.223 0.150 0.000 2.910 122 L HA 0.399 4.739 4.340 0.000 0.000 0.252 122 L C 1.168 178.112 176.870 0.124 0.000 1.195 122 L CA 0.404 55.322 54.840 0.130 0.000 1.003 122 L CB 0.459 42.583 42.059 0.108 0.000 1.328 122 L HN 0.323 nan 8.230 nan 0.000 0.540 123 G N -0.982 107.903 108.800 0.142 0.000 2.480 123 G HA2 -0.188 3.773 3.960 0.000 0.000 0.193 123 G HA3 -0.188 3.773 3.960 0.000 0.000 0.193 123 G C 0.932 175.947 174.900 0.192 0.000 1.004 123 G CA -0.203 44.979 45.100 0.137 0.000 0.696 123 G HN 0.366 nan 8.290 nan 0.000 0.478 124 G N -0.187 108.765 108.800 0.254 0.000 2.402 124 G HA2 -0.332 3.628 3.960 0.000 0.000 0.300 124 G HA3 -0.332 3.628 3.960 0.000 0.000 0.300 124 G C 0.817 175.862 174.900 0.242 0.000 0.987 124 G CA 1.442 46.728 45.100 0.309 0.000 0.881 124 G HN 1.435 nan 8.290 nan 0.000 0.512 125 Y N 0.124 120.466 120.300 0.070 0.000 2.314 125 Y HA 0.235 4.785 4.550 0.000 0.000 0.293 125 Y C 1.232 177.118 175.900 -0.023 0.000 1.129 125 Y CA 1.575 59.689 58.100 0.022 0.000 1.201 125 Y CB 0.487 38.953 38.460 0.011 0.000 0.999 125 Y HN 0.359 nan 8.280 nan 0.000 0.541 126 D N -1.916 118.462 120.400 -0.036 0.000 2.615 126 D HA 0.136 4.776 4.640 0.000 0.000 0.267 126 D C -1.010 175.015 176.300 -0.459 0.000 1.236 126 D CA -0.358 53.514 54.000 -0.213 0.000 0.839 126 D CB 0.924 41.639 40.800 -0.142 0.000 1.380 126 D HN 0.162 nan 8.370 nan 0.000 0.433 127 N N 0.154 118.540 118.700 -0.525 0.000 2.291 127 N HA 0.125 4.865 4.740 0.000 0.000 0.244 127 N C -0.485 174.741 175.510 -0.474 0.000 1.216 127 N CA -0.245 52.274 53.050 -0.886 0.000 0.879 127 N CB 0.379 38.515 38.487 -0.585 0.000 1.167 127 N HN 0.523 nan 8.380 nan 0.000 0.515 128 Q N -2.161 117.448 119.800 -0.317 0.000 2.738 128 Q HA 0.666 5.006 4.340 0.000 0.000 0.301 128 Q C -1.987 173.935 176.000 -0.130 0.000 0.901 128 Q CA -1.155 54.533 55.803 -0.191 0.000 0.756 128 Q CB 1.750 30.409 28.738 -0.133 0.000 1.463 128 Q HN -0.087 nan 8.270 nan 0.000 0.432 129 V N 0.818 120.684 119.914 -0.081 0.000 3.048 129 V HA 0.595 4.716 4.120 0.000 0.000 0.303 129 V C -1.811 174.279 176.094 -0.007 0.000 1.214 129 V CA -0.713 61.565 62.300 -0.038 0.000 0.984 129 V CB 2.216 34.021 31.823 -0.031 0.000 1.054 129 V HN 0.806 nan 8.190 nan 0.000 0.430 130 I N 4.656 125.234 120.570 0.013 0.000 2.336 130 I HA 0.498 4.668 4.170 0.000 0.000 0.292 130 I C 0.131 176.297 176.117 0.081 0.000 0.991 130 I CA -0.236 61.086 61.300 0.037 0.000 1.227 130 I CB 1.854 39.868 38.000 0.024 0.000 1.366 130 I HN 0.712 nan 8.210 nan 0.000 0.466 131 T N 3.461 118.103 114.554 0.146 0.000 2.912 131 T HA 0.375 4.725 4.350 0.000 0.000 0.288 131 T C -0.422 174.466 174.700 0.313 0.000 1.030 131 T CA -0.719 61.496 62.100 0.192 0.000 1.020 131 T CB 1.341 70.323 68.868 0.190 0.000 1.056 131 T HN 0.700 nan 8.240 nan 0.000 0.480 132 D N 2.351 122.883 120.400 0.219 0.000 2.425 132 D HA 0.462 5.102 4.640 0.000 0.000 0.274 132 D C -0.227 176.143 176.300 0.116 0.000 1.242 132 D CA -0.515 53.608 54.000 0.206 0.000 1.060 132 D CB 0.453 41.311 40.800 0.097 0.000 1.112 132 D HN 0.597 nan 8.370 nan 0.000 0.561 133 I N -1.508 118.987 120.570 -0.125 0.000 2.656 133 I HA 0.285 4.455 4.170 0.000 0.000 0.292 133 I C -1.202 174.826 176.117 -0.147 0.000 1.144 133 I CA -0.505 60.634 61.300 -0.269 0.000 1.038 133 I CB 2.018 39.486 38.000 -0.886 0.000 1.244 133 I HN 0.349 nan 8.210 nan 0.000 0.420 134 T N 7.562 122.069 114.554 -0.077 0.000 2.882 134 T HA 0.489 4.839 4.350 0.000 0.000 0.287 134 T C -0.256 174.491 174.700 0.078 0.000 0.992 134 T CA -0.348 61.765 62.100 0.021 0.000 1.076 134 T CB 0.878 69.805 68.868 0.098 0.000 0.961 134 T HN 0.324 nan 8.240 nan 0.000 0.490 135 L N 2.844 124.128 121.223 0.101 0.000 2.280 135 L HA 0.511 4.851 4.340 0.000 0.000 0.287 135 L C 1.197 178.157 176.870 0.149 0.000 1.023 135 L CA -0.957 53.947 54.840 0.108 0.000 0.819 135 L CB 0.992 43.072 42.059 0.035 0.000 1.212 135 L HN 0.759 nan 8.230 nan 0.000 0.420 136 G N 3.442 112.379 108.800 0.228 0.000 2.636 136 G HA2 0.342 4.302 3.960 0.000 0.000 0.246 136 G HA3 0.342 4.302 3.960 0.000 0.000 0.246 136 G C 0.104 174.947 174.900 -0.095 0.000 1.216 136 G CA -0.648 44.421 45.100 -0.052 0.000 0.854 136 G HN 0.507 nan 8.290 nan 0.000 0.572 137 I N 1.056 121.511 120.570 -0.191 0.000 2.618 137 I HA 0.143 4.313 4.170 0.000 0.000 0.284 137 I C 0.283 176.353 176.117 -0.078 0.000 1.146 137 I CA 0.657 61.884 61.300 -0.123 0.000 1.425 137 I CB 0.488 38.398 38.000 -0.149 0.000 1.383 137 I HN 0.387 nan 8.210 nan 0.000 0.562 138 D N 3.998 124.370 120.400 -0.046 0.000 2.738 138 D HA 0.133 4.773 4.640 0.000 0.000 0.308 138 D C -0.998 175.289 176.300 -0.021 0.000 1.311 138 D CA -0.533 53.450 54.000 -0.029 0.000 0.799 138 D CB 1.554 42.346 40.800 -0.014 0.000 1.332 138 D HN 0.266 nan 8.370 nan 0.000 0.441 139 E N 0.894 121.085 120.200 -0.015 0.000 2.442 139 E HA 0.107 4.457 4.350 0.000 0.000 0.262 139 E C -1.622 174.970 176.600 -0.013 0.000 1.004 139 E CA -1.026 55.366 56.400 -0.013 0.000 0.928 139 E CB 0.532 30.226 29.700 -0.009 0.000 0.937 139 E HN 0.170 nan 8.360 nan 0.000 0.446 140 P HA -0.212 nan 4.420 nan 0.000 0.216 140 P C 0.565 177.856 177.300 -0.015 0.000 1.157 140 P CA 1.641 64.729 63.100 -0.019 0.000 0.880 140 P CB 0.230 31.916 31.700 -0.023 0.000 0.791 141 N N -0.978 117.716 118.700 -0.011 0.000 2.069 141 N HA -0.127 4.613 4.740 0.000 0.000 0.191 141 N C 1.611 177.118 175.510 -0.005 0.000 1.031 141 N CA 1.141 54.187 53.050 -0.007 0.000 0.852 141 N CB -1.558 36.926 38.487 -0.005 0.000 1.018 141 N HN -0.017 nan 8.380 nan 0.000 0.423 142 V N 1.048 120.959 119.914 -0.004 0.000 2.343 142 V HA -0.207 3.913 4.120 0.000 0.000 0.247 142 V C 2.179 178.273 176.094 -0.000 0.000 1.051 142 V CA 1.552 63.852 62.300 -0.001 0.000 1.036 142 V CB -0.536 31.287 31.823 -0.000 0.000 0.654 142 V HN 0.335 nan 8.190 nan 0.000 0.451 143 M N -0.329 119.268 119.600 -0.004 0.000 2.175 143 M HA -0.115 4.365 4.480 0.000 0.000 0.264 143 M C 2.421 178.718 176.300 -0.005 0.000 1.063 143 M CA 1.929 57.227 55.300 -0.004 0.000 1.119 143 M CB -0.593 32.002 32.600 -0.009 0.000 1.377 143 M HN 0.405 nan 8.290 nan 0.000 0.415 144 A N 0.209 123.024 122.820 -0.009 0.000 1.883 144 A HA -0.207 4.114 4.320 0.000 0.000 0.217 144 A C 2.124 179.706 177.584 -0.004 0.000 1.186 144 A CA 1.467 53.498 52.037 -0.009 0.000 0.624 144 A CB -0.691 18.303 19.000 -0.011 0.000 0.822 144 A HN 0.476 nan 8.150 nan 0.000 0.444 145 Q N -0.233 119.566 119.800 -0.001 0.000 2.030 145 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 145 Q C 2.039 178.042 176.000 0.005 0.000 0.986 145 Q CA 1.537 57.342 55.803 0.003 0.000 0.843 145 Q CB -0.398 28.342 28.738 0.004 0.000 0.904 145 Q HN 0.533 nan 8.270 nan 0.000 0.420 146 K N 0.615 121.018 120.400 0.005 0.000 2.103 146 K HA -0.107 4.213 4.320 0.000 0.000 0.207 146 K C 2.041 178.642 176.600 0.001 0.000 1.048 146 K CA 1.165 57.456 56.287 0.005 0.000 0.930 146 K CB -0.530 31.976 32.500 0.009 0.000 0.716 146 K HN 0.207 nan 8.250 nan 0.000 0.444 147 A N 1.149 123.969 122.820 -0.000 0.000 1.883 147 A HA -0.150 4.171 4.320 0.000 0.000 0.217 147 A C 2.532 180.124 177.584 0.013 0.000 1.186 147 A CA 1.930 53.967 52.037 0.000 0.000 0.624 147 A CB -0.727 18.271 19.000 -0.004 0.000 0.822 147 A HN 0.081 nan 8.150 nan 0.000 0.444 148 V N -0.030 119.891 119.914 0.012 0.000 2.427 148 V HA -0.261 3.859 4.120 0.000 0.000 0.248 148 V C 2.361 178.471 176.094 0.027 0.000 1.051 148 V CA 2.235 64.546 62.300 0.018 0.000 1.048 148 V CB -0.937 30.893 31.823 0.012 0.000 0.666 148 V HN 0.640 nan 8.190 nan 0.000 0.456 149 E N 0.066 120.279 120.200 0.022 0.000 2.051 149 E HA -0.255 4.095 4.350 0.000 0.000 0.192 149 E C 2.277 178.906 176.600 0.048 0.000 0.991 149 E CA 1.324 57.740 56.400 0.026 0.000 0.799 149 E CB -0.158 29.552 29.700 0.016 0.000 0.748 149 E HN 0.387 nan 8.360 nan 0.000 0.449 150 K N 0.287 120.714 120.400 0.045 0.000 2.097 150 K HA -0.075 4.245 4.320 0.000 0.000 0.205 150 K C 1.966 178.704 176.600 0.229 0.000 1.050 150 K CA 0.533 56.875 56.287 0.091 0.000 0.938 150 K CB -0.418 32.041 32.500 -0.068 0.000 0.718 150 K HN -0.021 nan 8.250 nan 0.000 0.442 151 V N 1.173 121.168 119.914 0.135 0.000 2.407 151 V HA -0.250 3.870 4.120 0.000 0.000 0.248 151 V C 1.923 178.071 176.094 0.089 0.000 1.055 151 V CA 1.628 64.005 62.300 0.128 0.000 1.049 151 V CB -0.334 31.532 31.823 0.072 0.000 0.662 151 V HN 0.308 nan 8.190 nan 0.000 0.455 152 K N -0.091 120.348 120.400 0.064 0.000 2.152 152 K HA -0.095 4.225 4.320 0.000 0.000 0.206 152 K C 1.859 178.469 176.600 0.017 0.000 1.048 152 K CA 1.192 57.498 56.287 0.031 0.000 0.933 152 K CB -0.267 32.247 32.500 0.023 0.000 0.721 152 K HN 0.405 nan 8.250 nan 0.000 0.447 153 L N -0.363 120.893 121.223 0.054 0.000 2.622 153 L HA -0.014 4.326 4.340 0.000 0.000 0.233 153 L C 1.200 177.975 176.870 -0.159 0.000 1.156 153 L CA 0.689 55.528 54.840 -0.002 0.000 0.866 153 L CB -0.240 41.893 42.059 0.124 0.000 0.980 153 L HN 0.485 nan 8.230 nan 0.000 0.448 154 G N -0.961 107.770 108.800 -0.115 0.000 2.168 154 G HA2 -0.245 3.715 3.960 0.000 0.000 0.197 154 G HA3 -0.245 3.715 3.960 0.000 0.000 0.197 154 G C -0.015 174.729 174.900 -0.260 0.000 0.997 154 G CA -0.723 44.252 45.100 -0.207 0.000 0.658 154 G HN 0.123 nan 8.290 nan 0.000 0.513 155 F N 1.615 121.551 119.950 -0.023 0.000 2.445 155 F HA 0.479 5.006 4.527 0.000 0.000 0.359 155 F C 1.099 176.904 175.800 0.007 0.000 1.101 155 F CA -0.362 57.636 58.000 -0.004 0.000 1.177 155 F CB 1.239 40.240 39.000 0.001 0.000 1.110 155 F HN -0.086 nan 8.300 nan 0.000 0.522 156 D N 0.765 121.269 120.400 0.174 0.000 2.366 156 D HA 0.048 4.688 4.640 0.000 0.000 0.205 156 D C 0.214 176.589 176.300 0.124 0.000 1.022 156 D CA 0.786 54.855 54.000 0.115 0.000 0.868 156 D CB 0.380 41.222 40.800 0.069 0.000 0.953 156 D HN 0.346 nan 8.370 nan 0.000 0.514 157 T N 0.945 115.598 114.554 0.166 0.000 2.841 157 T HA 0.562 4.912 4.350 0.000 0.000 0.285 157 T C -0.245 174.520 174.700 0.108 0.000 0.991 157 T CA -0.566 61.609 62.100 0.126 0.000 0.966 157 T CB 1.731 70.670 68.868 0.117 0.000 0.962 157 T HN -0.151 nan 8.240 nan 0.000 0.438 158 L N 2.787 124.047 121.223 0.062 0.000 2.341 158 L HA 0.590 4.930 4.340 0.000 0.000 0.278 158 L C 0.031 176.914 176.870 0.021 0.000 1.005 158 L CA -1.036 53.815 54.840 0.018 0.000 0.818 158 L CB 2.071 44.136 42.059 0.009 0.000 1.259 158 L HN 0.426 nan 8.230 nan 0.000 0.418 159 K N 4.125 124.531 120.400 0.010 0.000 2.253 159 K HA 0.533 4.854 4.320 0.000 0.000 0.277 159 K C -0.929 175.685 176.600 0.024 0.000 1.053 159 K CA -0.379 55.921 56.287 0.022 0.000 0.892 159 K CB 0.777 33.293 32.500 0.026 0.000 1.102 159 K HN 0.535 nan 8.250 nan 0.000 0.469 160 I N 5.326 125.907 120.570 0.018 0.000 2.312 160 I HA 0.191 4.361 4.170 0.000 0.000 0.290 160 I C 0.109 176.221 176.117 -0.009 0.000 1.008 160 I CA -0.887 60.419 61.300 0.010 0.000 1.226 160 I CB 1.189 39.195 38.000 0.010 0.000 1.371 160 I HN 0.364 nan 8.210 nan 0.000 0.468 161 K N 6.446 126.834 120.400 -0.020 0.000 2.276 161 K HA 0.534 4.854 4.320 0.000 0.000 0.283 161 K C -0.293 176.256 176.600 -0.085 0.000 1.044 161 K CA -0.193 56.049 56.287 -0.075 0.000 0.944 161 K CB 1.847 34.274 32.500 -0.123 0.000 1.012 161 K HN 0.546 nan 8.250 nan 0.000 0.472 162 V N -2.314 117.528 119.914 -0.120 0.000 3.202 162 V HA 0.910 5.030 4.120 0.000 0.000 0.306 162 V C 0.333 176.336 176.094 -0.151 0.000 1.283 162 V CA -0.259 61.996 62.300 -0.076 0.000 1.065 162 V CB 1.809 33.653 31.823 0.034 0.000 1.079 162 V HN 0.791 nan 8.190 nan 0.000 0.448 163 G N -0.134 108.643 108.800 -0.038 0.000 2.363 163 G HA2 -0.009 3.951 3.960 0.000 0.000 0.213 163 G HA3 -0.009 3.951 3.960 0.000 0.000 0.213 163 G C 0.428 175.340 174.900 0.021 0.000 1.028 163 G CA 0.821 45.878 45.100 -0.072 0.000 0.822 163 G HN 1.892 nan 8.290 nan 0.000 0.536 164 T N -2.038 112.552 114.554 0.061 0.000 3.037 164 T HA 0.553 4.903 4.350 0.000 0.000 0.251 164 T C 1.112 175.855 174.700 0.072 0.000 1.079 164 T CA 0.859 62.981 62.100 0.037 0.000 1.067 164 T CB 1.202 70.074 68.868 0.006 0.000 0.948 164 T HN 1.896 nan 8.240 nan 0.000 0.496 165 G N 1.245 110.126 108.800 0.134 0.000 2.146 165 G HA2 0.317 4.278 3.960 0.000 0.000 0.261 165 G HA3 0.317 4.278 3.960 0.000 0.000 0.261 165 G C 0.353 175.300 174.900 0.079 0.000 1.745 165 G CA -0.364 44.795 45.100 0.098 0.000 0.905 165 G HN 0.486 nan 8.290 nan 0.000 0.746 166 I N -0.155 120.396 120.570 -0.032 0.000 2.185 166 I HA -0.236 3.934 4.170 0.000 0.000 0.246 166 I C 2.044 178.095 176.117 -0.111 0.000 1.088 166 I CA 2.293 63.473 61.300 -0.200 0.000 1.347 166 I CB -0.266 37.469 38.000 -0.443 0.000 1.041 166 I HN 0.534 nan 8.210 nan 0.000 0.415 167 E N 2.585 122.740 120.200 -0.076 0.000 2.038 167 E HA -0.177 4.173 4.350 0.000 0.000 0.195 167 E C 2.367 178.946 176.600 -0.037 0.000 1.000 167 E CA 1.823 58.189 56.400 -0.057 0.000 0.803 167 E CB -0.689 28.987 29.700 -0.040 0.000 0.750 167 E HN 0.680 nan 8.360 nan 0.000 0.448 168 A N 1.165 123.977 122.820 -0.012 0.000 1.968 168 A HA -0.158 4.162 4.320 0.000 0.000 0.217 168 A C 1.571 179.161 177.584 0.010 0.000 1.169 168 A CA 1.532 53.567 52.037 -0.003 0.000 0.638 168 A CB -0.370 18.634 19.000 0.007 0.000 0.812 168 A HN 0.097 nan 8.150 nan 0.000 0.446 169 D N 0.269 120.698 120.400 0.049 0.000 2.117 169 D HA -0.099 4.541 4.640 0.000 0.000 0.198 169 D C 1.832 178.152 176.300 0.035 0.000 0.982 169 D CA 1.066 55.127 54.000 0.102 0.000 0.828 169 D CB -0.323 40.657 40.800 0.301 0.000 0.967 169 D HN 0.520 nan 8.370 nan 0.000 0.464 170 I N 1.238 121.791 120.570 -0.028 0.000 2.286 170 I HA -0.228 3.942 4.170 0.000 0.000 0.248 170 I C 2.461 178.501 176.117 -0.128 0.000 1.115 170 I CA 0.859 62.102 61.300 -0.096 0.000 1.392 170 I CB -0.188 37.742 38.000 -0.118 0.000 1.065 170 I HN -0.084 nan 8.210 nan 0.000 0.418 171 A N 0.914 123.684 122.820 -0.084 0.000 1.933 171 A HA -0.182 4.138 4.320 0.000 0.000 0.218 171 A C 2.394 179.931 177.584 -0.079 0.000 1.175 171 A CA 1.317 53.305 52.037 -0.080 0.000 0.628 171 A CB -0.474 18.498 19.000 -0.047 0.000 0.814 171 A HN 0.320 nan 8.150 nan 0.000 0.444 172 R N -0.659 119.808 120.500 -0.056 0.000 2.070 172 R HA -0.082 4.258 4.340 0.000 0.000 0.233 172 R C 2.038 178.297 176.300 -0.067 0.000 1.137 172 R CA 1.547 57.620 56.100 -0.044 0.000 0.945 172 R CB -0.676 29.613 30.300 -0.018 0.000 0.845 172 R HN 0.382 nan 8.270 nan 0.000 0.430 173 V N 1.771 121.633 119.914 -0.087 0.000 2.407 173 V HA -0.251 3.869 4.120 0.000 0.000 0.248 173 V C 2.184 178.149 176.094 -0.216 0.000 1.055 173 V CA 1.717 63.947 62.300 -0.117 0.000 1.049 173 V CB -0.452 31.305 31.823 -0.108 0.000 0.662 173 V HN 0.313 nan 8.190 nan 0.000 0.455 174 K N 0.301 120.502 120.400 -0.333 0.000 2.026 174 K HA -0.109 4.211 4.320 0.000 0.000 0.208 174 K C 2.364 178.895 176.600 -0.116 0.000 1.048 174 K CA 1.481 57.530 56.287 -0.397 0.000 0.929 174 K CB -0.423 31.846 32.500 -0.384 0.000 0.713 174 K HN 0.469 nan 8.250 nan 0.000 0.439 175 A N 1.531 124.300 122.820 -0.085 0.000 1.902 175 A HA -0.145 4.175 4.320 0.000 0.000 0.217 175 A C 2.126 179.689 177.584 -0.035 0.000 1.181 175 A CA 1.277 53.291 52.037 -0.039 0.000 0.623 175 A CB -0.583 18.397 19.000 -0.033 0.000 0.818 175 A HN 0.171 nan 8.150 nan 0.000 0.443 176 I N -1.026 119.517 120.570 -0.045 0.000 2.179 176 I HA -0.250 3.920 4.170 0.000 0.000 0.242 176 I C 2.682 178.768 176.117 -0.051 0.000 1.088 176 I CA 1.761 63.038 61.300 -0.038 0.000 1.357 176 I CB -0.253 37.727 38.000 -0.033 0.000 1.051 176 I HN 0.294 nan 8.210 nan 0.000 0.409 177 R N 1.538 122.002 120.500 -0.060 0.000 2.081 177 R HA -0.174 4.166 4.340 0.000 0.000 0.235 177 R C 1.967 178.180 176.300 -0.145 0.000 1.131 177 R CA 1.679 57.707 56.100 -0.119 0.000 0.960 177 R CB -0.451 29.827 30.300 -0.037 0.000 0.856 177 R HN 0.397 nan 8.270 nan 0.000 0.436 178 E N -0.420 119.752 120.200 -0.046 0.000 2.110 178 E HA -0.144 4.207 4.350 0.000 0.000 0.193 178 E C 1.906 178.486 176.600 -0.034 0.000 0.988 178 E CA 1.215 57.600 56.400 -0.025 0.000 0.804 178 E CB -0.185 29.529 29.700 0.024 0.000 0.745 178 E HN 0.488 nan 8.360 nan 0.000 0.458 179 A N 1.130 123.931 122.820 -0.031 0.000 1.898 179 A HA -0.125 4.195 4.320 0.000 0.000 0.216 179 A C 2.430 179.999 177.584 -0.025 0.000 1.181 179 A CA 1.675 53.700 52.037 -0.021 0.000 0.620 179 A CB -0.441 18.550 19.000 -0.015 0.000 0.819 179 A HN 0.237 nan 8.150 nan 0.000 0.442 180 V N -4.056 115.832 119.914 -0.043 0.000 3.644 180 V HA 0.547 4.667 4.120 0.000 0.000 0.267 180 V C 1.123 177.188 176.094 -0.049 0.000 1.277 180 V CA 0.385 62.665 62.300 -0.033 0.000 1.096 180 V CB -1.192 30.618 31.823 -0.022 0.000 0.828 180 V HN 1.723 nan 8.190 nan 0.000 0.446 181 G N 0.372 109.106 108.800 -0.109 0.000 2.760 181 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 181 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 181 G C -0.428 174.354 174.900 -0.197 0.000 1.359 181 G CA 0.039 45.070 45.100 -0.115 0.000 0.861 181 G HN 0.285 nan 8.290 nan 0.000 0.541 182 F N 0.464 120.434 119.950 0.032 0.000 2.773 182 F HA 0.232 4.759 4.527 0.000 0.000 0.304 182 F C 2.008 177.826 175.800 0.030 0.000 1.129 182 F CA 0.719 58.738 58.000 0.031 0.000 1.378 182 F CB 0.446 39.454 39.000 0.014 0.000 1.095 182 F HN 0.347 nan 8.300 nan 0.000 0.565 183 D N -0.067 120.424 120.400 0.151 0.000 2.289 183 D HA 0.023 4.663 4.640 0.000 0.000 0.207 183 D C 0.888 177.239 176.300 0.086 0.000 0.966 183 D CA 0.729 54.794 54.000 0.108 0.000 0.868 183 D CB 0.316 41.161 40.800 0.076 0.000 0.943 183 D HN -0.011 nan 8.370 nan 0.000 0.514 184 I N 1.438 122.049 120.570 0.068 0.000 2.371 184 I HA 0.104 4.274 4.170 0.000 0.000 0.290 184 I C 0.762 176.921 176.117 0.070 0.000 1.028 184 I CA -0.538 60.798 61.300 0.059 0.000 1.345 184 I CB 0.670 38.691 38.000 0.035 0.000 1.407 184 I HN -0.255 nan 8.210 nan 0.000 0.501 185 K N 6.879 127.325 120.400 0.078 0.000 2.297 185 K HA 0.451 4.772 4.320 0.000 0.000 0.286 185 K C -1.077 175.566 176.600 0.071 0.000 1.053 185 K CA -0.345 55.991 56.287 0.082 0.000 0.940 185 K CB 0.581 33.129 32.500 0.079 0.000 1.019 185 K HN 0.486 nan 8.250 nan 0.000 0.475 186 L N 6.338 127.606 121.223 0.074 0.000 2.325 186 L HA 0.495 4.835 4.340 0.000 0.000 0.281 186 L C -0.173 176.737 176.870 0.066 0.000 1.004 186 L CA -0.915 53.962 54.840 0.062 0.000 0.823 186 L CB 1.482 43.574 42.059 0.054 0.000 1.236 186 L HN 0.633 nan 8.230 nan 0.000 0.415 187 R N 3.811 124.344 120.500 0.055 0.000 2.637 187 R HA 0.848 5.188 4.340 0.000 0.000 0.291 187 R C -1.332 174.992 176.300 0.040 0.000 0.963 187 R CA -0.871 55.260 56.100 0.052 0.000 0.901 187 R CB 1.735 32.063 30.300 0.046 0.000 1.160 187 R HN 0.459 nan 8.270 nan 0.000 0.457 188 L N 0.989 122.236 121.223 0.040 0.000 2.332 188 L HA 0.520 4.860 4.340 0.000 0.000 0.269 188 L C -0.571 176.281 176.870 -0.030 0.000 1.016 188 L CA -1.049 53.801 54.840 0.017 0.000 0.809 188 L CB 1.665 43.759 42.059 0.057 0.000 1.280 188 L HN 0.695 nan 8.230 nan 0.000 0.447 189 D N 0.181 120.531 120.400 -0.084 0.000 2.478 189 D HA 0.385 5.025 4.640 0.000 0.000 0.240 189 D C -0.034 176.115 176.300 -0.252 0.000 1.364 189 D CA -0.358 53.563 54.000 -0.132 0.000 0.987 189 D CB 2.127 42.888 40.800 -0.064 0.000 1.328 189 D HN 0.569 nan 8.370 nan 0.000 0.584 190 A N 3.400 125.960 122.820 -0.433 0.000 2.218 190 A HA 0.120 4.440 4.320 0.000 0.000 0.209 190 A C 0.850 178.167 177.584 -0.445 0.000 1.168 190 A CA 0.068 51.703 52.037 -0.670 0.000 0.804 190 A CB -0.626 17.509 19.000 -1.443 0.000 0.834 190 A HN 0.763 nan 8.150 nan 0.000 0.482 191 N N 0.079 118.610 118.700 -0.282 0.000 2.699 191 N HA -0.265 4.475 4.740 0.000 0.000 0.256 191 N C -0.055 175.341 175.510 -0.189 0.000 0.993 191 N CA 0.821 53.757 53.050 -0.190 0.000 0.759 191 N CB -1.210 37.167 38.487 -0.183 0.000 0.906 191 N HN 0.687 nan 8.380 nan 0.000 0.541 192 Q N -4.458 115.229 119.800 -0.188 0.000 2.416 192 Q HA -0.334 4.006 4.340 0.000 0.000 0.235 192 Q C 1.163 177.082 176.000 -0.135 0.000 0.773 192 Q CA 0.960 56.687 55.803 -0.128 0.000 1.286 192 Q CB -1.661 27.037 28.738 -0.067 0.000 1.556 192 Q HN 0.690 nan 8.270 nan 0.000 0.650 193 A N -0.481 122.186 122.820 -0.255 0.000 2.066 193 A HA -0.037 4.283 4.320 0.000 0.000 0.218 193 A C 0.399 178.020 177.584 0.061 0.000 1.157 193 A CA 0.703 52.638 52.037 -0.170 0.000 0.670 193 A CB 0.033 18.876 19.000 -0.262 0.000 0.804 193 A HN 0.408 nan 8.150 nan 0.000 0.453 194 W N 0.118 121.412 121.300 -0.010 0.000 2.578 194 W HA 0.504 5.164 4.660 0.000 0.000 0.353 194 W C 0.453 176.975 176.519 0.005 0.000 1.088 194 W CA -0.673 56.671 57.345 -0.002 0.000 1.235 194 W CB -0.047 29.417 29.460 0.006 0.000 1.362 194 W HN 0.137 nan 8.180 nan 0.000 0.592 195 T N -1.506 113.195 114.554 0.245 0.000 2.882 195 T HA 0.228 4.578 4.350 0.000 0.000 0.287 195 T C -1.782 173.013 174.700 0.158 0.000 1.014 195 T CA -1.361 60.819 62.100 0.133 0.000 1.049 195 T CB 1.716 70.622 68.868 0.064 0.000 1.001 195 T HN -0.000 nan 8.240 nan 0.000 0.525 196 P HA -0.078 nan 4.420 nan 0.000 0.215 196 P C 1.434 178.881 177.300 0.245 0.000 1.157 196 P CA 1.344 64.563 63.100 0.197 0.000 0.874 196 P CB 0.075 31.837 31.700 0.103 0.000 0.790 197 K N -0.943 119.537 120.400 0.133 0.000 2.148 197 K HA -0.120 4.200 4.320 0.000 0.000 0.204 197 K C 1.648 178.284 176.600 0.060 0.000 1.050 197 K CA 1.273 57.651 56.287 0.152 0.000 0.942 197 K CB -0.496 32.038 32.500 0.056 0.000 0.724 197 K HN 0.105 nan 8.250 nan 0.000 0.446 198 D N 0.707 121.112 120.400 0.007 0.000 2.144 198 D HA -0.077 4.563 4.640 0.000 0.000 0.200 198 D C 1.780 177.937 176.300 -0.238 0.000 0.978 198 D CA 0.973 54.901 54.000 -0.120 0.000 0.833 198 D CB -0.057 40.666 40.800 -0.128 0.000 0.961 198 D HN 0.164 nan 8.370 nan 0.000 0.470 199 A N 0.387 123.183 122.820 -0.041 0.000 1.902 199 A HA -0.139 4.181 4.320 0.000 0.000 0.217 199 A C 2.491 180.061 177.584 -0.024 0.000 1.181 199 A CA 1.228 53.295 52.037 0.051 0.000 0.623 199 A CB -0.732 18.514 19.000 0.409 0.000 0.818 199 A HN 0.144 nan 8.150 nan 0.000 0.443 200 V N 0.296 120.230 119.914 0.033 0.000 2.295 200 V HA -0.277 3.843 4.120 0.000 0.000 0.246 200 V C 2.542 178.605 176.094 -0.051 0.000 1.049 200 V CA 2.396 64.699 62.300 0.004 0.000 1.024 200 V CB -0.673 31.168 31.823 0.030 0.000 0.648 200 V HN 0.693 nan 8.190 nan 0.000 0.447 201 K N 0.271 120.623 120.400 -0.080 0.000 2.032 201 K HA -0.217 4.103 4.320 0.000 0.000 0.209 201 K C 2.206 178.711 176.600 -0.158 0.000 1.048 201 K CA 1.755 57.979 56.287 -0.105 0.000 0.927 201 K CB -0.369 32.061 32.500 -0.116 0.000 0.712 201 K HN 0.419 nan 8.250 nan 0.000 0.441 202 A N 1.358 124.000 122.820 -0.298 0.000 1.877 202 A HA -0.136 4.184 4.320 0.000 0.000 0.216 202 A C 2.109 179.589 177.584 -0.172 0.000 1.186 202 A CA 1.584 53.406 52.037 -0.358 0.000 0.620 202 A CB -0.604 17.893 19.000 -0.838 0.000 0.822 202 A HN 0.371 nan 8.150 nan 0.000 0.443 203 I N -0.429 120.077 120.570 -0.106 0.000 2.286 203 I HA -0.322 3.849 4.170 0.000 0.000 0.248 203 I C 2.752 178.881 176.117 0.021 0.000 1.115 203 I CA 1.526 62.834 61.300 0.015 0.000 1.392 203 I CB -0.485 37.550 38.000 0.059 0.000 1.065 203 I HN 0.473 nan 8.210 nan 0.000 0.418 204 Q N 0.652 120.447 119.800 -0.007 0.000 2.119 204 Q HA -0.120 4.221 4.340 0.000 0.000 0.201 204 Q C 2.456 178.472 176.000 0.027 0.000 0.972 204 Q CA 1.505 57.313 55.803 0.008 0.000 0.847 204 Q CB -0.254 28.479 28.738 -0.009 0.000 0.903 204 Q HN 0.557 nan 8.270 nan 0.000 0.433 205 A N 0.415 123.238 122.820 0.005 0.000 2.070 205 A HA -0.105 4.216 4.320 0.000 0.000 0.220 205 A C 1.563 179.213 177.584 0.110 0.000 1.159 205 A CA 0.994 53.049 52.037 0.030 0.000 0.656 205 A CB -0.041 18.942 19.000 -0.028 0.000 0.800 205 A HN 0.208 nan 8.150 nan 0.000 0.453 206 L N -1.005 120.286 121.223 0.113 0.000 2.700 206 L HA 0.319 4.659 4.340 0.000 0.000 0.234 206 L C 2.302 179.347 176.870 0.291 0.000 1.156 206 L CA 0.681 55.661 54.840 0.234 0.000 0.946 206 L CB -0.516 41.614 42.059 0.118 0.000 1.216 206 L HN 0.320 nan 8.230 nan 0.000 0.493 207 A N -0.261 122.667 122.820 0.181 0.000 1.873 207 A HA -0.239 4.081 4.320 0.000 0.000 0.218 207 A C 1.939 179.583 177.584 0.100 0.000 1.193 207 A CA 2.151 54.258 52.037 0.116 0.000 0.629 207 A CB -0.440 18.596 19.000 0.061 0.000 0.826 207 A HN 0.404 nan 8.150 nan 0.000 0.447 208 D N -1.550 118.881 120.400 0.050 0.000 2.309 208 D HA -0.118 4.522 4.640 0.000 0.000 0.212 208 D C 0.786 176.997 176.300 -0.148 0.000 0.968 208 D CA 1.000 54.925 54.000 -0.125 0.000 0.882 208 D CB -0.256 40.382 40.800 -0.271 0.000 0.918 208 D HN 0.695 nan 8.370 nan 0.000 0.503 209 Y N 0.459 120.886 120.300 0.211 0.000 2.462 209 Y HA 0.057 4.607 4.550 0.000 0.000 0.293 209 Y C 0.781 176.887 175.900 0.342 0.000 1.195 209 Y CA -0.168 58.104 58.100 0.287 0.000 1.276 209 Y CB -0.264 38.267 38.460 0.117 0.000 1.082 209 Y HN -0.087 nan 8.280 nan 0.000 0.514 210 Q N 0.963 120.975 119.800 0.353 0.000 2.447 210 Q HA -0.231 4.109 4.340 0.000 0.000 0.348 210 Q C -1.232 174.902 176.000 0.224 0.000 1.421 210 Q CA -0.189 55.776 55.803 0.269 0.000 0.978 210 Q CB -1.135 27.821 28.738 0.364 0.000 1.191 210 Q HN 0.379 nan 8.270 nan 0.000 0.371 211 I N 2.050 122.730 120.570 0.183 0.000 2.396 211 I HA -0.004 4.166 4.170 0.000 0.000 0.289 211 I C 1.528 177.712 176.117 0.111 0.000 1.056 211 I CA 0.465 61.851 61.300 0.144 0.000 1.365 211 I CB 1.225 39.308 38.000 0.139 0.000 1.407 211 I HN 0.428 nan 8.210 nan 0.000 0.509 212 E N 6.486 126.745 120.200 0.097 0.000 2.051 212 E HA -0.122 4.229 4.350 0.000 0.000 0.192 212 E C -0.181 176.459 176.600 0.068 0.000 0.991 212 E CA 1.265 57.712 56.400 0.078 0.000 0.799 212 E CB 0.325 30.067 29.700 0.071 0.000 0.748 212 E HN 0.550 nan 8.360 nan 0.000 0.449 213 L N -4.003 117.261 121.223 0.069 0.000 2.869 213 L HA 0.460 4.800 4.340 0.000 0.000 0.265 213 L C -1.453 175.456 176.870 0.066 0.000 1.011 213 L CA -1.072 53.805 54.840 0.062 0.000 0.913 213 L CB 1.731 43.819 42.059 0.048 0.000 1.490 213 L HN -0.318 nan 8.230 nan 0.000 0.410 214 V N 0.574 120.527 119.914 0.065 0.000 2.487 214 V HA 0.569 4.689 4.120 0.000 0.000 0.298 214 V C -0.404 175.705 176.094 0.025 0.000 1.028 214 V CA -0.317 62.020 62.300 0.061 0.000 0.860 214 V CB 1.451 33.350 31.823 0.126 0.000 0.991 214 V HN 0.876 nan 8.190 nan 0.000 0.427 215 E N 2.925 123.116 120.200 -0.016 0.000 2.197 215 E HA 0.362 4.712 4.350 0.000 0.000 0.281 215 E C -0.167 176.393 176.600 -0.067 0.000 0.995 215 E CA -0.718 55.666 56.400 -0.025 0.000 0.808 215 E CB 0.882 30.570 29.700 -0.021 0.000 1.093 215 E HN 0.645 nan 8.360 nan 0.000 0.394 216 Q N 3.872 123.653 119.800 -0.033 0.000 2.410 216 Q HA -0.171 4.169 4.340 0.000 0.000 0.369 216 Q C -1.976 173.961 176.000 -0.105 0.000 1.342 216 Q CA 0.598 56.376 55.803 -0.041 0.000 1.133 216 Q CB -0.121 28.599 28.738 -0.030 0.000 1.288 216 Q HN 0.459 nan 8.270 nan 0.000 0.320 217 P HA -0.082 nan 4.420 nan 0.000 0.219 217 P C 0.467 177.757 177.300 -0.017 0.000 1.150 217 P CA 1.455 64.502 63.100 -0.088 0.000 0.814 217 P CB 0.123 31.923 31.700 0.166 0.000 0.787 218 V N -3.963 115.970 119.914 0.031 0.000 3.166 218 V HA 0.496 4.616 4.120 0.000 0.000 0.317 218 V C 0.140 176.239 176.094 0.009 0.000 1.136 218 V CA -1.749 60.580 62.300 0.049 0.000 1.035 218 V CB 1.292 33.166 31.823 0.085 0.000 1.110 218 V HN -0.243 nan 8.190 nan 0.000 0.450 219 K N 1.098 121.505 120.400 0.011 0.000 2.527 219 K HA 0.043 4.364 4.320 0.000 0.000 0.278 219 K C 1.639 178.235 176.600 -0.006 0.000 0.981 219 K CA 0.622 56.907 56.287 -0.003 0.000 1.009 219 K CB 0.629 33.128 32.500 -0.003 0.000 0.895 219 K HN 0.838 nan 8.250 nan 0.000 0.493 220 R N 2.258 122.751 120.500 -0.011 0.000 2.105 220 R HA -0.150 4.190 4.340 0.000 0.000 0.239 220 R C 1.160 177.428 176.300 -0.053 0.000 1.135 220 R CA 1.093 57.177 56.100 -0.026 0.000 0.967 220 R CB -0.086 30.195 30.300 -0.032 0.000 0.861 220 R HN 0.396 nan 8.270 nan 0.000 0.442 221 R N 0.829 121.298 120.500 -0.051 0.000 2.276 221 R HA 0.017 4.357 4.340 0.000 0.000 0.196 221 R C 0.041 176.320 176.300 -0.034 0.000 0.961 221 R CA 0.490 56.556 56.100 -0.057 0.000 1.024 221 R CB -0.361 29.904 30.300 -0.058 0.000 0.940 221 R HN 0.270 nan 8.270 nan 0.000 0.480 222 D N 1.298 121.687 120.400 -0.018 0.000 2.619 222 D HA 0.072 4.712 4.640 0.000 0.000 0.224 222 D C 1.141 177.445 176.300 0.007 0.000 1.133 222 D CA -0.028 53.969 54.000 -0.005 0.000 1.017 222 D CB -0.052 40.750 40.800 0.004 0.000 1.077 222 D HN 0.004 nan 8.370 nan 0.000 0.503 223 L N 1.068 122.291 121.223 0.000 0.000 2.141 223 L HA -0.063 4.277 4.340 0.000 0.000 0.209 223 L C 2.051 178.938 176.870 0.029 0.000 1.094 223 L CA 0.823 55.669 54.840 0.011 0.000 0.763 223 L CB -0.132 41.926 42.059 -0.002 0.000 0.908 223 L HN 0.323 nan 8.230 nan 0.000 0.437 224 E N 0.218 120.432 120.200 0.024 0.000 2.106 224 E HA -0.144 4.206 4.350 0.000 0.000 0.192 224 E C 2.243 178.886 176.600 0.072 0.000 0.984 224 E CA 1.021 57.444 56.400 0.039 0.000 0.806 224 E CB -0.210 29.499 29.700 0.015 0.000 0.750 224 E HN 0.525 nan 8.360 nan 0.000 0.458 225 G N 1.125 109.958 108.800 0.055 0.000 2.403 225 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 225 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 225 G C 1.525 176.518 174.900 0.154 0.000 1.154 225 G CA 0.311 45.465 45.100 0.089 0.000 0.784 225 G HN 0.132 nan 8.290 nan 0.000 0.538 226 L N 0.822 122.106 121.223 0.102 0.000 2.056 226 L HA 0.138 4.478 4.340 0.000 0.000 0.207 226 L C 2.579 179.508 176.870 0.099 0.000 1.078 226 L CA 2.286 57.183 54.840 0.095 0.000 0.749 226 L CB -0.518 41.575 42.059 0.057 0.000 0.901 226 L HN 0.247 nan 8.230 nan 0.000 0.433 227 K N -1.862 118.594 120.400 0.094 0.000 2.148 227 K HA -0.265 4.055 4.320 0.000 0.000 0.204 227 K C 2.259 178.922 176.600 0.105 0.000 1.050 227 K CA 1.571 57.906 56.287 0.080 0.000 0.942 227 K CB -0.426 32.115 32.500 0.068 0.000 0.724 227 K HN 0.438 nan 8.250 nan 0.000 0.446 228 Y N 1.024 121.337 120.300 0.022 0.000 2.145 228 Y HA -0.244 4.307 4.550 0.000 0.000 0.286 228 Y C 1.797 177.715 175.900 0.030 0.000 1.145 228 Y CA 1.594 59.708 58.100 0.022 0.000 1.148 228 Y CB -0.376 38.097 38.460 0.022 0.000 0.981 228 Y HN -0.160 nan 8.280 nan 0.000 0.507 229 V N -0.148 119.811 119.914 0.075 0.000 2.255 229 V HA -0.368 3.752 4.120 0.000 0.000 0.247 229 V C 2.300 178.358 176.094 -0.060 0.000 1.051 229 V CA 2.571 64.866 62.300 -0.008 0.000 1.018 229 V CB -1.308 30.586 31.823 0.119 0.000 0.641 229 V HN 0.510 nan 8.190 nan 0.000 0.445 230 T N 0.650 115.199 114.554 -0.009 0.000 2.699 230 T HA -0.192 4.158 4.350 0.000 0.000 0.268 230 T C 1.871 176.543 174.700 -0.047 0.000 1.036 230 T CA 2.006 64.099 62.100 -0.012 0.000 1.147 230 T CB -0.394 68.481 68.868 0.011 0.000 0.862 230 T HN 0.714 nan 8.240 nan 0.000 0.446 231 S N 0.304 115.958 115.700 -0.076 0.000 2.603 231 S HA 0.101 4.571 4.470 0.000 0.000 0.220 231 S C 1.653 176.161 174.600 -0.153 0.000 0.967 231 S CA 0.025 58.172 58.200 -0.088 0.000 0.920 231 S CB -0.017 63.149 63.200 -0.058 0.000 0.773 231 S HN 0.249 nan 8.310 nan 0.000 0.529 232 Q N 0.885 120.544 119.800 -0.235 0.000 2.281 232 Q HA 0.320 4.660 4.340 0.000 0.000 0.215 232 Q C 0.405 176.316 176.000 -0.148 0.000 0.867 232 Q CA 0.257 55.898 55.803 -0.270 0.000 0.940 232 Q CB 1.368 29.782 28.738 -0.540 0.000 1.111 232 Q HN 0.680 nan 8.270 nan 0.000 0.513 233 V N -2.392 117.464 119.914 -0.095 0.000 3.007 233 V HA 0.469 4.589 4.120 0.000 0.000 0.311 233 V C 0.613 176.693 176.094 -0.023 0.000 1.120 233 V CA -0.941 61.332 62.300 -0.045 0.000 0.980 233 V CB 2.024 33.835 31.823 -0.020 0.000 1.033 233 V HN -0.039 nan 8.190 nan 0.000 0.429 234 N N 0.938 119.632 118.700 -0.009 0.000 2.457 234 N HA -0.035 4.705 4.740 0.000 0.000 0.180 234 N C 0.638 176.155 175.510 0.013 0.000 1.050 234 N CA 0.705 53.755 53.050 -0.001 0.000 0.906 234 N CB 0.209 38.696 38.487 0.001 0.000 0.968 234 N HN 0.879 nan 8.380 nan 0.000 0.445 235 T N 1.040 115.607 114.554 0.023 0.000 2.940 235 T HA 0.002 4.352 4.350 0.000 0.000 0.309 235 T C 0.053 174.775 174.700 0.036 0.000 1.056 235 T CA 0.339 62.462 62.100 0.039 0.000 1.137 235 T CB 0.897 69.799 68.868 0.057 0.000 0.976 235 T HN 0.038 nan 8.240 nan 0.000 0.547 236 T N 4.759 119.337 114.554 0.040 0.000 2.870 236 T HA 0.254 4.604 4.350 0.000 0.000 0.300 236 T C 0.227 174.952 174.700 0.041 0.000 0.989 236 T CA -0.346 61.775 62.100 0.035 0.000 1.139 236 T CB 0.021 68.910 68.868 0.035 0.000 0.920 236 T HN 0.253 nan 8.240 nan 0.000 0.537 237 I N 3.820 124.411 120.570 0.036 0.000 2.404 237 I HA 0.434 4.604 4.170 0.000 0.000 0.293 237 I C 0.017 176.154 176.117 0.033 0.000 0.992 237 I CA -0.829 60.496 61.300 0.040 0.000 1.149 237 I CB 1.479 39.504 38.000 0.042 0.000 1.315 237 I HN 0.633 nan 8.210 nan 0.000 0.446 238 M N 4.976 124.595 119.600 0.031 0.000 2.456 238 M HA 0.746 5.226 4.480 0.000 0.000 0.324 238 M C -0.892 175.424 176.300 0.027 0.000 1.124 238 M CA -0.556 54.760 55.300 0.027 0.000 0.959 238 M CB 2.163 34.778 32.600 0.025 0.000 1.692 238 M HN 0.694 nan 8.290 nan 0.000 0.444 239 A N 2.798 125.637 122.820 0.032 0.000 2.301 239 A HA 0.494 4.814 4.320 0.000 0.000 0.312 239 A C -0.595 177.020 177.584 0.051 0.000 1.182 239 A CA -0.449 51.611 52.037 0.038 0.000 0.826 239 A CB 0.952 19.975 19.000 0.039 0.000 1.134 239 A HN 0.955 nan 8.150 nan 0.000 0.501 240 D N 0.551 120.990 120.400 0.064 0.000 3.054 240 D HA 0.031 4.671 4.640 0.000 0.000 0.209 240 D C 1.256 177.656 176.300 0.167 0.000 1.527 240 D CA 0.497 54.552 54.000 0.091 0.000 1.427 240 D CB -0.187 40.652 40.800 0.064 0.000 1.059 240 D HN 0.448 nan 8.370 nan 0.000 0.243 241 E N 0.175 120.479 120.200 0.173 0.000 2.267 241 E HA -0.016 4.334 4.350 0.000 0.000 0.197 241 E C 1.864 178.580 176.600 0.194 0.000 0.998 241 E CA 0.894 57.476 56.400 0.304 0.000 0.830 241 E CB -0.066 29.762 29.700 0.213 0.000 0.751 241 E HN 0.043 nan 8.360 nan 0.000 0.491 242 S N -0.644 115.104 115.700 0.080 0.000 2.515 242 S HA -0.023 4.447 4.470 0.000 0.000 0.231 242 S C 0.384 174.981 174.600 -0.006 0.000 0.987 242 S CA 0.205 58.399 58.200 -0.011 0.000 0.936 242 S CB -0.023 63.179 63.200 0.003 0.000 0.766 242 S HN 0.329 nan 8.310 nan 0.000 0.528 243 C N 1.296 120.667 119.300 0.119 0.000 2.407 243 C HA 0.580 5.040 4.460 0.000 0.000 0.328 243 C C 0.520 175.743 174.990 0.389 0.000 1.137 243 C CA -0.850 58.262 59.018 0.157 0.000 1.390 243 C CB -1.133 26.671 27.740 0.108 0.000 1.989 243 C HN 0.356 nan 8.230 nan 0.000 0.432 244 F N 2.357 122.342 119.950 0.058 0.000 2.315 244 F HA 0.233 4.760 4.527 0.000 0.000 0.284 244 F C 1.363 177.205 175.800 0.070 0.000 1.049 244 F CA 0.753 58.803 58.000 0.083 0.000 1.323 244 F CB -0.422 38.660 39.000 0.138 0.000 1.113 244 F HN 0.636 nan 8.300 nan 0.000 0.544 245 D N -1.464 119.102 120.400 0.277 0.000 2.689 245 D HA 0.490 5.131 4.640 0.000 0.000 0.255 245 D C 1.078 177.434 176.300 0.095 0.000 1.113 245 D CA -0.129 53.967 54.000 0.161 0.000 1.115 245 D CB 0.176 41.077 40.800 0.167 0.000 1.334 245 D HN -0.014 nan 8.370 nan 0.000 0.621 246 A N -0.795 122.062 122.820 0.061 0.000 1.933 246 A HA -0.208 4.112 4.320 0.000 0.000 0.218 246 A C 2.000 179.603 177.584 0.032 0.000 1.175 246 A CA 1.675 53.731 52.037 0.032 0.000 0.628 246 A CB -0.989 18.017 19.000 0.010 0.000 0.814 246 A HN 0.590 nan 8.150 nan 0.000 0.444 247 Q N -0.525 119.300 119.800 0.042 0.000 2.167 247 Q HA -0.158 4.183 4.340 0.000 0.000 0.202 247 Q C 1.317 177.331 176.000 0.024 0.000 0.970 247 Q CA 1.334 57.156 55.803 0.031 0.000 0.855 247 Q CB -0.149 28.610 28.738 0.035 0.000 0.911 247 Q HN 0.596 nan 8.270 nan 0.000 0.438 248 D N 0.505 120.925 120.400 0.033 0.000 2.097 248 D HA -0.094 4.546 4.640 0.000 0.000 0.197 248 D C 1.831 178.143 176.300 0.021 0.000 0.984 248 D CA 1.248 55.258 54.000 0.017 0.000 0.826 248 D CB -0.217 40.598 40.800 0.024 0.000 0.973 248 D HN 0.220 nan 8.370 nan 0.000 0.460 249 A N 1.047 123.887 122.820 0.033 0.000 1.892 249 A HA -0.185 4.135 4.320 0.000 0.000 0.218 249 A C 2.169 179.762 177.584 0.015 0.000 1.188 249 A CA 1.235 53.288 52.037 0.025 0.000 0.631 249 A CB -0.810 18.205 19.000 0.024 0.000 0.822 249 A HN 0.246 nan 8.150 nan 0.000 0.447 250 L N 0.122 121.352 121.223 0.013 0.000 2.046 250 L HA -0.160 4.180 4.340 0.000 0.000 0.208 250 L C 2.320 179.193 176.870 0.007 0.000 1.077 250 L CA 2.755 57.600 54.840 0.008 0.000 0.747 250 L CB -0.725 41.339 42.059 0.008 0.000 0.896 250 L HN 0.641 nan 8.230 nan 0.000 0.432 251 E N -0.654 119.549 120.200 0.005 0.000 2.077 251 E HA -0.229 4.122 4.350 0.000 0.000 0.193 251 E C 2.220 178.822 176.600 0.003 0.000 0.989 251 E CA 1.507 57.908 56.400 0.002 0.000 0.800 251 E CB -0.245 29.452 29.700 -0.005 0.000 0.746 251 E HN 0.599 nan 8.360 nan 0.000 0.452 252 L N 0.809 122.036 121.223 0.006 0.000 2.083 252 L HA -0.163 4.178 4.340 0.000 0.000 0.209 252 L C 2.753 179.629 176.870 0.010 0.000 1.083 252 L CA 1.273 56.119 54.840 0.009 0.000 0.752 252 L CB -0.666 41.401 42.059 0.014 0.000 0.899 252 L HN 0.256 nan 8.230 nan 0.000 0.433 253 V N -2.877 117.043 119.914 0.009 0.000 2.453 253 V HA -0.194 3.926 4.120 0.000 0.000 0.247 253 V C 2.313 178.411 176.094 0.006 0.000 1.048 253 V CA 1.301 63.605 62.300 0.007 0.000 1.049 253 V CB -0.727 31.099 31.823 0.005 0.000 0.672 253 V HN 0.354 nan 8.190 nan 0.000 0.457 254 K N 0.798 121.201 120.400 0.006 0.000 2.097 254 K HA -0.091 4.230 4.320 0.000 0.000 0.206 254 K C 2.118 178.722 176.600 0.007 0.000 1.049 254 K CA 1.819 58.109 56.287 0.005 0.000 0.933 254 K CB -0.214 32.288 32.500 0.004 0.000 0.717 254 K HN 0.515 nan 8.250 nan 0.000 0.442 255 K N -0.504 119.901 120.400 0.008 0.000 2.393 255 K HA 0.071 4.392 4.320 0.000 0.000 0.193 255 K C 0.631 177.239 176.600 0.013 0.000 1.026 255 K CA 0.443 56.737 56.287 0.011 0.000 1.064 255 K CB 0.737 33.243 32.500 0.011 0.000 0.833 255 K HN 0.266 nan 8.250 nan 0.000 0.521 256 G N 2.223 111.031 108.800 0.012 0.000 2.295 256 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 256 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 256 G C 0.638 175.548 174.900 0.017 0.000 1.055 256 G CA 0.754 45.862 45.100 0.013 0.000 0.922 256 G HN 0.276 nan 8.290 nan 0.000 0.503 257 T N -1.514 113.051 114.554 0.019 0.000 2.777 257 T HA 0.199 4.549 4.350 0.000 0.000 0.266 257 T C 1.546 176.261 174.700 0.026 0.000 1.040 257 T CA 1.814 63.929 62.100 0.024 0.000 1.141 257 T CB -0.093 68.789 68.868 0.022 0.000 0.868 257 T HN 1.551 nan 8.240 nan 0.000 0.444 258 V N -1.628 118.299 119.914 0.022 0.000 3.156 258 V HA 0.560 4.680 4.120 0.000 0.000 0.310 258 V C -0.419 175.686 176.094 0.018 0.000 1.234 258 V CA -0.930 61.384 62.300 0.023 0.000 1.065 258 V CB 1.905 33.744 31.823 0.026 0.000 1.088 258 V HN -0.130 nan 8.190 nan 0.000 0.451 259 D N -0.322 120.089 120.400 0.019 0.000 2.379 259 D HA 0.288 4.928 4.640 0.000 0.000 0.218 259 D C 0.247 176.556 176.300 0.016 0.000 1.006 259 D CA 1.069 55.079 54.000 0.016 0.000 0.893 259 D CB 1.551 42.361 40.800 0.017 0.000 1.019 259 D HN 0.382 nan 8.370 nan 0.000 0.503 260 V N 1.084 121.010 119.914 0.019 0.000 3.049 260 V HA 0.429 4.549 4.120 0.000 0.000 0.309 260 V C -0.696 175.411 176.094 0.022 0.000 1.148 260 V CA -0.821 61.490 62.300 0.019 0.000 0.990 260 V CB 3.279 35.115 31.823 0.020 0.000 1.039 260 V HN -0.109 nan 8.190 nan 0.000 0.430 261 I N 2.595 123.177 120.570 0.021 0.000 2.498 261 I HA 0.397 4.567 4.170 0.000 0.000 0.290 261 I C -0.587 175.546 176.117 0.027 0.000 1.032 261 I CA -0.572 60.744 61.300 0.027 0.000 1.073 261 I CB 2.078 40.094 38.000 0.028 0.000 1.251 261 I HN 0.600 nan 8.210 nan 0.000 0.426 262 N N 7.628 126.349 118.700 0.035 0.000 2.408 262 N HA 0.382 5.122 4.740 0.000 0.000 0.257 262 N C -0.989 174.541 175.510 0.034 0.000 1.064 262 N CA -0.113 52.956 53.050 0.031 0.000 0.952 262 N CB 0.869 39.377 38.487 0.034 0.000 1.093 262 N HN 0.476 nan 8.380 nan 0.000 0.490 263 I N 2.996 123.577 120.570 0.018 0.000 2.359 263 I HA 0.277 4.447 4.170 0.000 0.000 0.294 263 I C 0.291 176.406 176.117 -0.003 0.000 0.987 263 I CA -0.505 60.802 61.300 0.012 0.000 1.225 263 I CB 1.151 39.151 38.000 0.001 0.000 1.366 263 I HN 0.216 nan 8.210 nan 0.000 0.466 264 K N 6.184 126.577 120.400 -0.012 0.000 2.507 264 K HA 0.402 4.722 4.320 0.000 0.000 0.252 264 K C 0.476 177.050 176.600 -0.044 0.000 0.943 264 K CA -0.652 55.614 56.287 -0.035 0.000 0.808 264 K CB 2.491 34.958 32.500 -0.054 0.000 1.142 264 K HN 0.549 nan 8.250 nan 0.000 0.426 265 L N 1.847 123.045 121.223 -0.041 0.000 2.079 265 L HA -0.192 4.149 4.340 0.000 0.000 0.210 265 L C 1.770 178.612 176.870 -0.047 0.000 1.081 265 L CA 1.208 56.027 54.840 -0.036 0.000 0.752 265 L CB -0.264 41.776 42.059 -0.031 0.000 0.896 265 L HN 0.676 nan 8.230 nan 0.000 0.433 266 M N -0.687 118.871 119.600 -0.071 0.000 2.630 266 M HA -0.087 4.393 4.480 0.000 0.000 0.254 266 M C 1.847 178.049 176.300 -0.163 0.000 1.092 266 M CA 1.310 56.549 55.300 -0.102 0.000 1.087 266 M CB -0.717 31.821 32.600 -0.104 0.000 1.453 266 M HN 0.217 nan 8.290 nan 0.000 0.509 267 K N -0.383 119.915 120.400 -0.169 0.000 2.214 267 K HA 0.019 4.339 4.320 0.000 0.000 0.201 267 K C 1.911 178.445 176.600 -0.109 0.000 1.049 267 K CA 1.184 57.299 56.287 -0.285 0.000 0.978 267 K CB 0.270 32.600 32.500 -0.284 0.000 0.842 267 K HN 0.500 nan 8.250 nan 0.000 0.474 268 C N -1.037 118.249 119.300 -0.023 0.000 2.673 268 C HA 0.424 4.884 4.460 0.000 0.000 0.264 268 C C 1.323 176.341 174.990 0.047 0.000 1.304 268 C CA -0.069 58.977 59.018 0.046 0.000 1.727 268 C CB -0.508 27.256 27.740 0.039 0.000 1.932 268 C HN 0.575 nan 8.230 nan 0.000 0.563 269 G N 0.023 108.835 108.800 0.020 0.000 2.142 269 G HA2 0.425 4.385 3.960 0.000 0.000 0.225 269 G HA3 0.425 4.385 3.960 0.000 0.000 0.225 269 G C 0.580 175.566 174.900 0.143 0.000 1.015 269 G CA 0.209 45.349 45.100 0.066 0.000 0.716 269 G HN 2.514 nan 8.290 nan 0.000 0.508 270 G N -1.690 107.159 108.800 0.082 0.000 2.423 270 G HA2 0.172 4.133 3.960 0.000 0.000 0.684 270 G HA3 0.172 4.133 3.960 0.000 0.000 0.684 270 G C 0.732 175.645 174.900 0.023 0.000 1.309 270 G CA -0.156 45.004 45.100 0.099 0.000 0.950 270 G HN 0.872 nan 8.290 nan 0.000 0.587 271 I N -0.034 120.497 120.570 -0.064 0.000 2.286 271 I HA -0.202 3.968 4.170 0.000 0.000 0.248 271 I C 2.417 178.432 176.117 -0.170 0.000 1.115 271 I CA 1.685 62.825 61.300 -0.267 0.000 1.392 271 I CB -0.296 37.219 38.000 -0.808 0.000 1.065 271 I HN 0.715 nan 8.210 nan 0.000 0.418 272 H N 1.326 120.352 119.070 -0.074 0.000 2.319 272 H HA -0.182 4.374 4.556 0.000 0.000 0.299 272 H C 2.003 177.247 175.328 -0.141 0.000 1.092 272 H CA 1.694 57.718 56.048 -0.040 0.000 1.302 272 H CB 0.264 29.949 29.762 -0.128 0.000 1.373 272 H HN 0.289 nan 8.280 nan 0.000 0.497 273 E N 0.353 120.492 120.200 -0.102 0.000 2.107 273 E HA -0.047 4.303 4.350 0.000 0.000 0.191 273 E C 2.363 178.913 176.600 -0.083 0.000 0.982 273 E CA 0.750 57.092 56.400 -0.096 0.000 0.809 273 E CB -0.254 29.431 29.700 -0.024 0.000 0.756 273 E HN 0.533 nan 8.360 nan 0.000 0.459 274 A N 1.235 124.013 122.820 -0.070 0.000 1.940 274 A HA -0.154 4.166 4.320 0.000 0.000 0.219 274 A C 2.349 179.887 177.584 -0.076 0.000 1.176 274 A CA 1.032 53.033 52.037 -0.059 0.000 0.631 274 A CB -0.690 18.272 19.000 -0.062 0.000 0.814 274 A HN 0.188 nan 8.150 nan 0.000 0.446 275 L N -0.819 120.337 121.223 -0.111 0.000 2.083 275 L HA -0.225 4.115 4.340 0.000 0.000 0.209 275 L C 2.601 179.411 176.870 -0.102 0.000 1.083 275 L CA 1.761 56.537 54.840 -0.106 0.000 0.752 275 L CB -0.416 41.568 42.059 -0.125 0.000 0.899 275 L HN 0.386 nan 8.230 nan 0.000 0.433 276 K N 0.234 120.556 120.400 -0.130 0.000 2.026 276 K HA -0.153 4.168 4.320 0.000 0.000 0.208 276 K C 2.050 178.617 176.600 -0.055 0.000 1.048 276 K CA 1.372 57.599 56.287 -0.100 0.000 0.929 276 K CB -0.255 32.181 32.500 -0.107 0.000 0.713 276 K HN 0.207 nan 8.250 nan 0.000 0.439 277 I N 1.557 122.102 120.570 -0.041 0.000 2.118 277 I HA -0.344 3.826 4.170 0.000 0.000 0.241 277 I C 2.314 178.419 176.117 -0.020 0.000 1.070 277 I CA 1.408 62.698 61.300 -0.017 0.000 1.327 277 I CB -0.463 37.536 38.000 -0.002 0.000 1.034 277 I HN 0.234 nan 8.210 nan 0.000 0.405 278 N N 0.699 119.381 118.700 -0.030 0.000 2.166 278 N HA -0.218 4.523 4.740 0.000 0.000 0.186 278 N C 1.879 177.369 175.510 -0.034 0.000 1.019 278 N CA 1.477 54.508 53.050 -0.031 0.000 0.856 278 N CB -0.029 38.435 38.487 -0.038 0.000 0.993 278 N HN 0.367 nan 8.380 nan 0.000 0.426 279 Q N -0.454 119.323 119.800 -0.038 0.000 2.167 279 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 279 Q C 2.005 177.989 176.000 -0.026 0.000 0.970 279 Q CA 0.992 56.774 55.803 -0.035 0.000 0.855 279 Q CB 0.045 28.760 28.738 -0.039 0.000 0.911 279 Q HN 0.502 nan 8.270 nan 0.000 0.438 280 I N -0.073 120.483 120.570 -0.023 0.000 2.252 280 I HA -0.299 3.871 4.170 0.000 0.000 0.245 280 I C 2.270 178.380 176.117 -0.011 0.000 1.102 280 I CA 0.675 61.967 61.300 -0.014 0.000 1.385 280 I CB -0.219 37.775 38.000 -0.010 0.000 1.064 280 I HN 0.301 nan 8.210 nan 0.000 0.414 281 C N 0.344 119.637 119.300 -0.011 0.000 2.453 281 C HA -0.168 4.293 4.460 0.000 0.000 0.277 281 C C 2.791 177.772 174.990 -0.014 0.000 1.262 281 C CA 1.024 60.037 59.018 -0.009 0.000 1.718 281 C CB -0.953 26.783 27.740 -0.007 0.000 2.031 281 C HN 0.532 nan 8.230 nan 0.000 0.480 282 E N 0.553 120.740 120.200 -0.022 0.000 2.085 282 E HA -0.232 4.118 4.350 0.000 0.000 0.194 282 E C 1.874 178.461 176.600 -0.022 0.000 0.994 282 E CA 1.845 58.228 56.400 -0.028 0.000 0.801 282 E CB -0.113 29.563 29.700 -0.040 0.000 0.743 282 E HN 0.578 nan 8.360 nan 0.000 0.453 283 T N 0.006 114.550 114.554 -0.018 0.000 2.833 283 T HA -0.069 4.281 4.350 0.000 0.000 0.269 283 T C 1.598 176.293 174.700 -0.009 0.000 1.054 283 T CA 1.194 63.286 62.100 -0.013 0.000 1.135 283 T CB -0.116 68.745 68.868 -0.011 0.000 0.869 283 T HN 0.320 nan 8.240 nan 0.000 0.466 284 A N 0.135 122.950 122.820 -0.008 0.000 2.251 284 A HA 0.536 4.857 4.320 0.000 0.000 0.209 284 A C 1.788 179.369 177.584 -0.004 0.000 1.187 284 A CA 0.711 52.745 52.037 -0.004 0.000 0.823 284 A CB -0.516 18.483 19.000 -0.002 0.000 0.846 284 A HN 0.698 nan 8.150 nan 0.000 0.486 285 G N -0.709 108.086 108.800 -0.007 0.000 2.149 285 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 285 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 285 G C -0.059 174.838 174.900 -0.004 0.000 1.018 285 G CA 0.271 45.367 45.100 -0.007 0.000 0.728 285 G HN 0.468 nan 8.290 nan 0.000 0.508 286 I N 1.193 121.760 120.570 -0.005 0.000 2.330 286 I HA 0.305 4.476 4.170 0.000 0.000 0.289 286 I C 0.625 176.739 176.117 -0.004 0.000 1.001 286 I CA -0.746 60.553 61.300 -0.001 0.000 1.193 286 I CB 1.094 39.096 38.000 0.003 0.000 1.345 286 I HN 0.140 nan 8.210 nan 0.000 0.461 287 E N 4.533 124.731 120.200 -0.002 0.000 2.371 287 E HA 0.350 4.700 4.350 0.000 0.000 0.257 287 E C -0.962 175.638 176.600 -0.001 0.000 1.134 287 E CA -0.512 55.885 56.400 -0.006 0.000 0.919 287 E CB 1.446 31.145 29.700 -0.001 0.000 1.025 287 E HN 0.511 nan 8.360 nan 0.000 0.438 288 C N 1.397 120.695 119.300 -0.004 0.000 2.614 288 C HA 0.577 5.037 4.460 0.000 0.000 0.320 288 C C -0.197 174.796 174.990 0.005 0.000 1.200 288 C CA -0.682 58.336 59.018 0.001 0.000 1.700 288 C CB 1.003 28.741 27.740 -0.005 0.000 2.275 288 C HN 0.735 nan 8.230 nan 0.000 0.492 289 M N 2.889 122.495 119.600 0.010 0.000 2.253 289 M HA 0.615 5.095 4.480 0.000 0.000 0.314 289 M C -1.167 175.137 176.300 0.007 0.000 1.019 289 M CA -0.492 54.815 55.300 0.012 0.000 0.932 289 M CB 1.008 33.619 32.600 0.018 0.000 1.606 289 M HN 0.724 nan 8.290 nan 0.000 0.430 290 I N 4.593 125.165 120.570 0.003 0.000 2.441 290 I HA 0.659 4.829 4.170 0.000 0.000 0.287 290 I C 0.120 176.232 176.117 -0.008 0.000 1.049 290 I CA 0.601 61.898 61.300 -0.005 0.000 1.381 290 I CB 1.042 39.038 38.000 -0.007 0.000 1.409 290 I HN 0.776 nan 8.210 nan 0.000 0.523 291 G N 5.524 114.315 108.800 -0.014 0.000 3.211 291 G HA2 0.746 4.706 3.960 0.000 0.000 0.262 291 G HA3 0.746 4.706 3.960 0.000 0.000 0.262 291 G C -1.368 173.508 174.900 -0.040 0.000 1.352 291 G CA -0.093 44.994 45.100 -0.022 0.000 1.004 291 G HN 1.011 nan 8.290 nan 0.000 0.559 292 C N -2.188 117.083 119.300 -0.047 0.000 3.311 292 C HA 0.809 5.270 4.460 0.000 0.000 0.325 292 C C -0.485 174.473 174.990 -0.053 0.000 1.352 292 C CA -1.226 57.754 59.018 -0.065 0.000 1.308 292 C CB 0.863 28.542 27.740 -0.101 0.000 1.619 292 C HN 0.676 nan 8.230 nan 0.000 0.469 293 M N 1.878 121.441 119.600 -0.062 0.000 2.359 293 M HA 0.448 4.929 4.480 0.000 0.000 0.322 293 M C 1.207 177.466 176.300 -0.069 0.000 1.166 293 M CA -0.110 55.163 55.300 -0.045 0.000 1.067 293 M CB 1.238 33.799 32.600 -0.065 0.000 1.523 293 M HN 1.065 nan 8.290 nan 0.000 0.467 294 A N 1.189 123.986 122.820 -0.039 0.000 2.119 294 A HA -0.022 4.298 4.320 0.000 0.000 0.216 294 A C 1.518 179.054 177.584 -0.081 0.000 1.152 294 A CA 1.080 53.064 52.037 -0.089 0.000 0.708 294 A CB -0.358 18.640 19.000 -0.003 0.000 0.805 294 A HN 0.875 nan 8.150 nan 0.000 0.460 295 E N 0.581 120.737 120.200 -0.073 0.000 2.478 295 E HA 0.014 4.364 4.350 0.000 0.000 0.194 295 E C 0.558 177.113 176.600 -0.075 0.000 1.045 295 E CA 0.419 56.773 56.400 -0.077 0.000 0.868 295 E CB 0.124 29.767 29.700 -0.094 0.000 0.885 295 E HN 0.894 nan 8.360 nan 0.000 0.505 296 E N 0.085 120.236 120.200 -0.081 0.000 2.250 296 E HA 0.391 4.741 4.350 0.000 0.000 0.265 296 E C 0.253 176.805 176.600 -0.079 0.000 1.033 296 E CA -0.559 55.797 56.400 -0.074 0.000 0.888 296 E CB 1.444 31.102 29.700 -0.071 0.000 1.151 296 E HN -0.016 nan 8.360 nan 0.000 0.412 297 T N -1.754 112.761 114.554 -0.065 0.000 2.572 297 T HA 0.208 4.558 4.350 0.000 0.000 0.244 297 T C 1.294 175.961 174.700 -0.054 0.000 0.860 297 T CA 0.108 62.170 62.100 -0.063 0.000 1.125 297 T CB 0.221 69.059 68.868 -0.050 0.000 1.491 297 T HN 0.398 nan 8.240 nan 0.000 0.532 298 T N 1.325 115.854 114.554 -0.042 0.000 2.649 298 T HA -0.132 4.219 4.350 0.000 0.000 0.268 298 T C 1.922 176.613 174.700 -0.015 0.000 1.036 298 T CA 2.135 64.219 62.100 -0.027 0.000 1.157 298 T CB -0.808 68.044 68.868 -0.027 0.000 0.861 298 T HN 0.478 nan 8.240 nan 0.000 0.445 299 I N 0.969 121.527 120.570 -0.020 0.000 2.113 299 I HA -0.102 4.068 4.170 0.000 0.000 0.238 299 I C 3.013 179.138 176.117 0.012 0.000 1.070 299 I CA 1.480 62.783 61.300 0.005 0.000 1.332 299 I CB -0.993 37.013 38.000 0.010 0.000 1.044 299 I HN 0.338 nan 8.210 nan 0.000 0.402 300 G N 1.542 110.337 108.800 -0.009 0.000 2.446 300 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 300 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 300 G C 1.597 176.488 174.900 -0.016 0.000 1.168 300 G CA 0.601 45.692 45.100 -0.015 0.000 0.771 300 G HN 0.191 nan 8.290 nan 0.000 0.551 301 I N 1.383 121.933 120.570 -0.033 0.000 2.226 301 I HA -0.124 4.047 4.170 0.000 0.000 0.245 301 I C 2.898 179.017 176.117 0.004 0.000 1.100 301 I CA 1.551 62.827 61.300 -0.041 0.000 1.374 301 I CB -1.499 36.452 38.000 -0.082 0.000 1.057 301 I HN 0.125 nan 8.210 nan 0.000 0.413 302 T N 1.259 115.836 114.554 0.038 0.000 2.737 302 T HA -0.076 4.274 4.350 0.000 0.000 0.265 302 T C 2.082 176.899 174.700 0.195 0.000 1.038 302 T CA 1.493 63.661 62.100 0.114 0.000 1.144 302 T CB -0.274 68.672 68.868 0.129 0.000 0.866 302 T HN 0.440 nan 8.240 nan 0.000 0.434 303 A N 1.555 124.448 122.820 0.122 0.000 1.883 303 A HA 0.082 4.402 4.320 0.000 0.000 0.217 303 A C 2.633 180.271 177.584 0.089 0.000 1.186 303 A CA 1.964 54.062 52.037 0.102 0.000 0.624 303 A CB -1.140 17.882 19.000 0.037 0.000 0.822 303 A HN 0.511 nan 8.150 nan 0.000 0.444 304 A N -0.350 122.496 122.820 0.043 0.000 1.933 304 A HA 0.191 4.511 4.320 0.000 0.000 0.218 304 A C 2.464 180.064 177.584 0.028 0.000 1.175 304 A CA 1.967 54.014 52.037 0.016 0.000 0.628 304 A CB -0.892 18.100 19.000 -0.012 0.000 0.814 304 A HN 1.049 nan 8.150 nan 0.000 0.444 305 A N -1.239 121.600 122.820 0.032 0.000 1.930 305 A HA -0.172 4.148 4.320 0.000 0.000 0.217 305 A C 2.056 179.627 177.584 -0.022 0.000 1.175 305 A CA 1.467 53.495 52.037 -0.013 0.000 0.627 305 A CB -0.895 18.076 19.000 -0.048 0.000 0.815 305 A HN 0.667 nan 8.150 nan 0.000 0.443 306 H N -1.223 117.882 119.070 0.058 0.000 2.353 306 H HA -0.109 4.447 4.556 0.000 0.000 0.300 306 H C 2.115 177.498 175.328 0.091 0.000 1.090 306 H CA 1.849 57.968 56.048 0.118 0.000 1.327 306 H CB -0.209 29.635 29.762 0.137 0.000 1.383 306 H HN 0.432 nan 8.280 nan 0.000 0.508 307 L N 0.962 122.273 121.223 0.146 0.000 2.027 307 L HA -0.067 4.273 4.340 0.000 0.000 0.206 307 L C 2.591 179.489 176.870 0.047 0.000 1.074 307 L CA 1.827 56.706 54.840 0.065 0.000 0.745 307 L CB -0.815 41.242 42.059 -0.003 0.000 0.898 307 L HN 0.143 nan 8.230 nan 0.000 0.433 308 A N -0.505 122.332 122.820 0.029 0.000 1.902 308 A HA -0.095 4.225 4.320 0.000 0.000 0.217 308 A C 2.439 180.038 177.584 0.025 0.000 1.181 308 A CA 1.812 53.859 52.037 0.016 0.000 0.623 308 A CB -1.166 17.837 19.000 0.005 0.000 0.818 308 A HN 0.576 nan 8.150 nan 0.000 0.443 309 A N -0.257 122.567 122.820 0.006 0.000 1.898 309 A HA 0.202 4.522 4.320 0.000 0.000 0.216 309 A C 2.454 180.070 177.584 0.054 0.000 1.181 309 A CA 1.948 53.969 52.037 -0.027 0.000 0.620 309 A CB -0.892 18.005 19.000 -0.173 0.000 0.819 309 A HN 1.045 nan 8.150 nan 0.000 0.442 310 A N -1.626 121.258 122.820 0.108 0.000 2.014 310 A HA 0.034 4.354 4.320 0.000 0.000 0.218 310 A C 1.164 178.830 177.584 0.136 0.000 1.163 310 A CA 0.626 52.768 52.037 0.175 0.000 0.652 310 A CB -0.066 19.061 19.000 0.212 0.000 0.808 310 A HN 0.465 nan 8.150 nan 0.000 0.449 311 Q N -0.292 119.547 119.800 0.066 0.000 2.314 311 Q HA 0.201 4.541 4.340 0.000 0.000 0.259 311 Q C 0.467 176.402 176.000 -0.107 0.000 0.951 311 Q CA -0.216 55.574 55.803 -0.021 0.000 0.909 311 Q CB 1.807 30.530 28.738 -0.025 0.000 1.236 311 Q HN 0.578 nan 8.270 nan 0.000 0.444 312 K N 3.085 123.282 120.400 -0.339 0.000 2.057 312 K HA -0.212 4.108 4.320 0.000 0.000 0.207 312 K C 1.172 177.619 176.600 -0.255 0.000 1.049 312 K CA 1.771 57.704 56.287 -0.590 0.000 0.931 312 K CB 0.222 32.127 32.500 -0.993 0.000 0.714 312 K HN 0.385 nan 8.250 nan 0.000 0.440 313 N N 0.585 119.180 118.700 -0.175 0.000 2.520 313 N HA -0.047 4.693 4.740 0.000 0.000 0.185 313 N C -0.034 175.443 175.510 -0.055 0.000 1.068 313 N CA 0.438 53.430 53.050 -0.096 0.000 0.911 313 N CB 0.023 38.465 38.487 -0.075 0.000 0.961 313 N HN 0.194 nan 8.380 nan 0.000 0.446 314 I N 1.214 121.755 120.570 -0.048 0.000 2.243 314 I HA 0.028 4.198 4.170 0.000 0.000 0.297 314 I C 1.056 177.171 176.117 -0.003 0.000 1.161 314 I CA -0.112 61.176 61.300 -0.019 0.000 1.298 314 I CB 0.313 38.306 38.000 -0.012 0.000 1.475 314 I HN 0.180 nan 8.210 nan 0.000 0.561 315 T N 2.079 116.633 114.554 0.000 0.000 3.100 315 T HA 0.203 4.553 4.350 0.000 0.000 0.253 315 T C 0.900 175.615 174.700 0.026 0.000 1.118 315 T CA 0.133 62.242 62.100 0.017 0.000 1.058 315 T CB 0.178 69.053 68.868 0.013 0.000 0.953 315 T HN 0.402 nan 8.240 nan 0.000 0.515 316 R N 0.029 120.543 120.500 0.023 0.000 2.837 316 R HA 0.796 5.136 4.340 0.000 0.000 0.271 316 R C -1.594 174.722 176.300 0.026 0.000 0.993 316 R CA -0.886 55.232 56.100 0.030 0.000 0.931 316 R CB 2.334 32.653 30.300 0.030 0.000 1.206 316 R HN 0.225 nan 8.270 nan 0.000 0.474 317 A N 0.956 123.797 122.820 0.034 0.000 2.427 317 A HA 0.395 4.716 4.320 0.000 0.000 0.298 317 A C -1.594 176.009 177.584 0.033 0.000 1.036 317 A CA -0.577 51.476 52.037 0.028 0.000 0.701 317 A CB 1.626 20.644 19.000 0.029 0.000 1.250 317 A HN 0.708 nan 8.150 nan 0.000 0.412 318 D N 2.521 122.926 120.400 0.008 0.000 2.441 318 D HA 0.448 5.088 4.640 0.000 0.000 0.287 318 D C -1.176 175.091 176.300 -0.055 0.000 1.198 318 D CA 0.058 54.054 54.000 -0.007 0.000 0.894 318 D CB 0.035 40.834 40.800 -0.003 0.000 1.070 318 D HN 0.333 nan 8.370 nan 0.000 0.499 319 L N 2.911 124.089 121.223 -0.075 0.000 2.502 319 L HA 0.380 4.720 4.340 0.000 0.000 0.247 319 L C -0.083 176.576 176.870 -0.353 0.000 1.180 319 L CA -0.423 54.323 54.840 -0.157 0.000 0.956 319 L CB 0.959 42.960 42.059 -0.096 0.000 1.282 319 L HN 0.201 nan 8.230 nan 0.000 0.470 320 D N -0.018 120.103 120.400 -0.465 0.000 2.501 320 D HA 0.106 4.746 4.640 0.000 0.000 0.224 320 D C 1.350 177.172 176.300 -0.796 0.000 1.202 320 D CA 0.023 53.462 54.000 -0.935 0.000 0.829 320 D CB 0.748 41.310 40.800 -0.397 0.000 1.023 320 D HN 0.254 nan 8.370 nan 0.000 0.499 321 A N 1.079 123.583 122.820 -0.526 0.000 1.933 321 A HA -0.150 4.170 4.320 0.000 0.000 0.218 321 A C 2.276 179.683 177.584 -0.296 0.000 1.175 321 A CA 2.220 54.045 52.037 -0.353 0.000 0.628 321 A CB -1.102 17.756 19.000 -0.238 0.000 0.814 321 A HN 0.400 nan 8.150 nan 0.000 0.444 322 T N -3.287 111.070 114.554 -0.329 0.000 2.995 322 T HA -0.055 4.295 4.350 0.000 0.000 0.269 322 T C 1.430 176.161 174.700 0.052 0.000 1.091 322 T CA 1.075 63.102 62.100 -0.122 0.000 1.128 322 T CB -0.572 68.268 68.868 -0.047 0.000 0.891 322 T HN 0.218 nan 8.240 nan 0.000 0.492 323 F N 2.387 122.313 119.950 -0.040 0.000 2.269 323 F HA 0.270 4.797 4.527 0.000 0.000 0.301 323 F C 2.556 178.327 175.800 -0.048 0.000 1.082 323 F CA 0.087 58.070 58.000 -0.029 0.000 1.360 323 F CB -1.319 37.663 39.000 -0.029 0.000 1.041 323 F HN 0.409 nan 8.300 nan 0.000 0.512 324 G N -0.240 108.605 108.800 0.075 0.000 3.042 324 G HA2 0.190 4.150 3.960 0.000 0.000 0.212 324 G HA3 0.190 4.150 3.960 0.000 0.000 0.212 324 G C 0.654 175.559 174.900 0.008 0.000 1.166 324 G CA -0.203 44.905 45.100 0.013 0.000 0.767 324 G HN 0.107 nan 8.290 nan 0.000 0.546 325 L N 0.491 121.722 121.223 0.013 0.000 2.397 325 L HA 0.244 4.584 4.340 0.000 0.000 0.271 325 L C 1.232 178.115 176.870 0.022 0.000 1.148 325 L CA -0.289 54.555 54.840 0.007 0.000 0.825 325 L CB 1.190 43.248 42.059 -0.001 0.000 1.117 325 L HN 0.160 nan 8.230 nan 0.000 0.456 326 E N 0.505 120.714 120.200 0.014 0.000 2.250 326 E HA -0.000 4.350 4.350 0.000 0.000 0.192 326 E C 0.067 176.677 176.600 0.016 0.000 0.986 326 E CA 0.764 57.174 56.400 0.017 0.000 0.849 326 E CB 0.520 30.228 29.700 0.013 0.000 0.797 326 E HN 0.822 nan 8.360 nan 0.000 0.482 327 T N -2.353 112.208 114.554 0.012 0.000 2.821 327 T HA 0.658 5.009 4.350 0.000 0.000 0.306 327 T C -0.978 173.727 174.700 0.007 0.000 1.313 327 T CA -1.007 61.099 62.100 0.011 0.000 1.012 327 T CB 1.964 70.838 68.868 0.010 0.000 1.298 327 T HN 0.007 nan 8.240 nan 0.000 0.502 328 A N 2.155 124.979 122.820 0.008 0.000 2.301 328 A HA 0.749 5.069 4.320 0.000 0.000 0.312 328 A C -1.355 176.230 177.584 0.001 0.000 1.182 328 A CA -1.797 50.240 52.037 0.000 0.000 0.826 328 A CB 0.457 19.458 19.000 0.001 0.000 1.134 328 A HN 0.765 nan 8.150 nan 0.000 0.501 329 P HA 0.152 nan 4.420 nan 0.000 0.249 329 P C -0.086 177.204 177.300 -0.017 0.000 1.229 329 P CA 0.537 63.627 63.100 -0.017 0.000 0.788 329 P CB 0.265 31.937 31.700 -0.048 0.000 1.072 330 V N -1.166 118.733 119.914 -0.025 0.000 3.206 330 V HA 0.331 4.451 4.120 0.000 0.000 0.305 330 V C -0.532 175.541 176.094 -0.035 0.000 1.257 330 V CA -0.507 61.767 62.300 -0.043 0.000 1.057 330 V CB 2.446 34.150 31.823 -0.199 0.000 1.075 330 V HN -0.165 nan 8.190 nan 0.000 0.443 331 T N 1.778 116.299 114.554 -0.055 0.000 2.867 331 T HA 0.709 5.060 4.350 0.000 0.000 0.282 331 T C 0.152 174.823 174.700 -0.048 0.000 1.000 331 T CA 0.631 62.708 62.100 -0.040 0.000 1.042 331 T CB 1.114 69.963 68.868 -0.032 0.000 0.973 331 T HN 1.712 nan 8.240 nan 0.000 0.465 332 G N 1.354 110.144 108.800 -0.017 0.000 2.698 332 G HA2 0.370 4.330 3.960 0.000 0.000 0.225 332 G HA3 0.370 4.330 3.960 0.000 0.000 0.225 332 G C 0.229 175.135 174.900 0.010 0.000 1.345 332 G CA -0.353 44.748 45.100 0.002 0.000 0.871 332 G HN 1.888 nan 8.290 nan 0.000 0.540 333 G N -2.579 106.245 108.800 0.039 0.000 2.741 333 G HA2 0.208 4.169 3.960 0.000 0.000 0.222 333 G HA3 0.208 4.169 3.960 0.000 0.000 0.222 333 G C 0.366 175.298 174.900 0.052 0.000 1.364 333 G CA 0.309 45.444 45.100 0.059 0.000 0.866 333 G HN 2.107 nan 8.290 nan 0.000 0.555 334 V N 0.803 120.749 119.914 0.053 0.000 2.694 334 V HA 0.359 4.480 4.120 0.000 0.000 0.306 334 V C 1.512 177.641 176.094 0.058 0.000 1.054 334 V CA 1.061 63.391 62.300 0.051 0.000 1.161 334 V CB 1.080 32.925 31.823 0.037 0.000 0.916 334 V HN 1.354 nan 8.190 nan 0.000 0.490 335 S N 3.537 119.284 115.700 0.080 0.000 2.603 335 S HA 0.279 4.749 4.470 0.000 0.000 0.268 335 S C 0.782 175.465 174.600 0.140 0.000 1.317 335 S CA -0.695 57.556 58.200 0.086 0.000 1.012 335 S CB 0.756 63.998 63.200 0.070 0.000 0.926 335 S HN 0.499 nan 8.310 nan 0.000 0.539 336 L N 2.078 123.369 121.223 0.115 0.000 2.478 336 L HA 0.277 4.617 4.340 0.000 0.000 0.223 336 L C 1.404 178.391 176.870 0.195 0.000 1.140 336 L CA 0.838 55.769 54.840 0.152 0.000 0.842 336 L CB -0.817 41.293 42.059 0.086 0.000 0.953 336 L HN 0.717 nan 8.230 nan 0.000 0.452 337 E N 0.941 121.212 120.200 0.119 0.000 2.415 337 E HA 0.158 4.508 4.350 0.000 0.000 0.263 337 E C 0.028 176.538 176.600 -0.150 0.000 0.995 337 E CA -0.155 56.252 56.400 0.012 0.000 0.915 337 E CB 0.721 30.411 29.700 -0.017 0.000 0.951 337 E HN 0.227 nan 8.360 nan 0.000 0.449 338 A N 6.060 128.663 122.820 -0.363 0.000 2.671 338 A HA 0.168 4.488 4.320 0.000 0.000 0.306 338 A C -0.487 176.754 177.584 -0.570 0.000 1.473 338 A CA -0.154 51.310 52.037 -0.956 0.000 1.155 338 A CB -0.306 18.410 19.000 -0.472 0.000 1.123 338 A HN 0.520 nan 8.150 nan 0.000 0.545 339 K N 2.337 122.355 120.400 -0.636 0.000 2.477 339 K HA 0.620 4.940 4.320 0.000 0.000 0.255 339 K C -2.802 173.521 176.600 -0.462 0.000 0.952 339 K CA -1.845 54.137 56.287 -0.508 0.000 0.826 339 K CB 2.353 34.689 32.500 -0.273 0.000 1.331 339 K HN 0.105 nan 8.250 nan 0.000 0.437 340 P HA -0.102 nan 4.420 nan 0.000 0.218 340 P C 0.288 177.542 177.300 -0.077 0.000 1.152 340 P CA 0.489 63.349 63.100 -0.399 0.000 0.826 340 P CB 0.214 31.563 31.700 -0.585 0.000 0.790 341 L N 1.348 122.496 121.223 -0.125 0.000 2.313 341 L HA 0.243 4.584 4.340 0.000 0.000 0.282 341 L C -0.417 176.446 176.870 -0.011 0.000 1.092 341 L CA -0.237 54.569 54.840 -0.056 0.000 0.831 341 L CB -0.234 41.778 42.059 -0.079 0.000 1.159 341 L HN -0.170 nan 8.230 nan 0.000 0.442 342 L N 5.977 127.204 121.223 0.006 0.000 2.295 342 L HA 0.473 4.813 4.340 0.000 0.000 0.281 342 L C -0.237 176.612 176.870 -0.036 0.000 1.018 342 L CA -0.419 54.427 54.840 0.011 0.000 0.841 342 L CB 0.994 43.070 42.059 0.027 0.000 1.218 342 L HN 0.602 nan 8.230 nan 0.000 0.424 343 E N 4.621 124.801 120.200 -0.033 0.000 2.156 343 E HA 0.481 4.831 4.350 0.000 0.000 0.279 343 E C -0.889 175.685 176.600 -0.044 0.000 0.965 343 E CA -0.628 55.742 56.400 -0.051 0.000 0.789 343 E CB 2.238 31.918 29.700 -0.034 0.000 1.098 343 E HN 0.459 nan 8.360 nan 0.000 0.397 344 L N 2.500 123.675 121.223 -0.080 0.000 2.312 344 L HA 0.378 4.718 4.340 0.000 0.000 0.281 344 L C 1.020 177.950 176.870 0.101 0.000 1.070 344 L CA -0.543 54.280 54.840 -0.029 0.000 0.805 344 L CB 0.965 42.925 42.059 -0.165 0.000 1.174 344 L HN 0.650 nan 8.230 nan 0.000 0.434 345 G N 1.139 110.027 108.800 0.146 0.000 2.546 345 G HA2 0.148 4.109 3.960 0.000 0.000 0.239 345 G HA3 0.148 4.109 3.960 0.000 0.000 0.239 345 G C 0.437 175.456 174.900 0.197 0.000 1.476 345 G CA -0.201 44.985 45.100 0.143 0.000 1.064 345 G HN 0.657 nan 8.290 nan 0.000 0.561 346 E N -0.217 120.061 120.200 0.130 0.000 2.498 346 E HA 0.254 4.604 4.350 0.000 0.000 0.203 346 E C 1.262 177.901 176.600 0.064 0.000 1.013 346 E CA -0.112 56.348 56.400 0.099 0.000 0.927 346 E CB 0.504 30.248 29.700 0.072 0.000 1.012 346 E HN 0.452 nan 8.360 nan 0.000 0.482 347 A N 1.636 124.503 122.820 0.079 0.000 2.531 347 A HA 0.369 4.689 4.320 0.000 0.000 0.236 347 A C 0.615 178.219 177.584 0.033 0.000 1.062 347 A CA 0.383 52.454 52.037 0.057 0.000 0.760 347 A CB 0.231 19.273 19.000 0.071 0.000 0.995 347 A HN 0.169 nan 8.150 nan 0.000 0.501 348 A N 1.781 124.608 122.820 0.013 0.000 2.386 348 A HA 0.588 4.908 4.320 0.000 0.000 0.248 348 A C 1.533 179.100 177.584 -0.028 0.000 1.082 348 A CA 0.717 52.745 52.037 -0.015 0.000 0.789 348 A CB -0.655 18.343 19.000 -0.004 0.000 1.025 348 A HN 2.902 nan 8.150 nan 0.000 0.490 349 G N -0.210 108.546 108.800 -0.073 0.000 2.583 349 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 349 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 349 G C 0.727 175.521 174.900 -0.176 0.000 1.203 349 G CA 0.647 45.686 45.100 -0.101 0.000 0.987 349 G HN 1.172 nan 8.290 nan 0.000 0.554 350 L N 2.011 123.183 121.223 -0.085 0.000 2.509 350 L HA 0.385 4.726 4.340 0.000 0.000 0.222 350 L C 2.267 179.183 176.870 0.075 0.000 1.123 350 L CA 0.885 55.700 54.840 -0.043 0.000 0.856 350 L CB -0.342 41.738 42.059 0.034 0.000 0.985 350 L HN 1.973 nan 8.230 nan 0.000 0.456 351 G N 1.474 110.313 108.800 0.066 0.000 2.221 351 G HA2 -0.284 3.677 3.960 0.000 0.000 0.265 351 G HA3 -0.284 3.677 3.960 0.000 0.000 0.265 351 G C -0.009 174.929 174.900 0.064 0.000 1.041 351 G CA 0.075 45.222 45.100 0.078 0.000 0.807 351 G HN 0.302 nan 8.290 nan 0.000 0.502 352 I N 0.753 121.362 120.570 0.065 0.000 2.530 352 I HA 0.655 4.825 4.170 0.000 0.000 0.297 352 I C 0.560 176.644 176.117 -0.055 0.000 1.011 352 I CA -0.291 60.996 61.300 -0.022 0.000 1.107 352 I CB 2.134 40.093 38.000 -0.067 0.000 1.285 352 I HN 0.391 nan 8.210 nan 0.000 0.436 353 S N 4.367 119.957 115.700 -0.183 0.000 2.685 353 S HA 0.608 5.078 4.470 0.000 0.000 0.282 353 S C -1.076 173.399 174.600 -0.208 0.000 1.159 353 S CA -0.697 57.432 58.200 -0.118 0.000 0.833 353 S CB 2.545 65.769 63.200 0.040 0.000 1.151 353 S HN 0.754 nan 8.310 nan 0.000 0.485 354 H N 0.000 118.986 119.070 -0.139 0.000 2.539 354 H HA 0.000 4.556 4.556 0.000 0.000 0.296 354 H CA 0.000 55.991 56.048 -0.095 0.000 1.023 354 H CB 0.000 29.729 29.762 -0.056 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496