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 3k1g_1_H 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 GIS 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.673 32.600 0.121 0.000 1.302 2 K N 4.332 124.736 120.400 0.007 0.000 2.464 2 K HA 0.602 4.922 4.320 0.000 0.000 0.253 2 K C -1.293 175.291 176.600 -0.027 0.000 0.933 2 K CA -0.800 55.480 56.287 -0.011 0.000 0.801 2 K CB 2.716 35.209 32.500 -0.011 0.000 1.271 2 K HN 0.639 nan 8.250 nan 0.000 0.430 3 I N 3.137 123.682 120.570 -0.042 0.000 2.517 3 I HA -0.021 4.149 4.170 0.000 0.000 0.285 3 I C 1.474 177.563 176.117 -0.047 0.000 1.106 3 I CA 0.334 61.602 61.300 -0.053 0.000 1.402 3 I CB 0.681 38.641 38.000 -0.067 0.000 1.399 3 I HN 0.678 nan 8.210 nan 0.000 0.535 4 K N 6.335 126.709 120.400 -0.044 0.000 2.141 4 K HA 0.086 4.406 4.320 0.000 0.000 0.202 4 K C 0.194 176.752 176.600 -0.070 0.000 1.045 4 K CA 0.704 56.966 56.287 -0.043 0.000 0.971 4 K CB 0.499 32.984 32.500 -0.025 0.000 0.795 4 K HN 0.773 nan 8.250 nan 0.000 0.459 5 Q N -0.484 119.258 119.800 -0.096 0.000 2.522 5 Q HA 0.375 4.715 4.340 0.000 0.000 0.285 5 Q C -1.562 174.289 176.000 -0.247 0.000 0.982 5 Q CA -1.062 54.625 55.803 -0.194 0.000 0.805 5 Q CB 2.129 30.701 28.738 -0.277 0.000 1.457 5 Q HN -0.108 nan 8.270 nan 0.000 0.394 6 V N 1.697 121.433 119.914 -0.297 0.000 2.444 6 V HA 0.428 4.548 4.120 0.000 0.000 0.294 6 V C -1.329 174.605 176.094 -0.267 0.000 1.022 6 V CA -0.641 61.543 62.300 -0.194 0.000 0.850 6 V CB 1.198 32.968 31.823 -0.088 0.000 0.992 6 V HN 0.745 nan 8.190 nan 0.000 0.426 7 H N 2.614 121.661 119.070 -0.040 0.000 2.469 7 H HA 0.799 5.355 4.556 0.000 0.000 0.342 7 H C -0.522 174.795 175.328 -0.018 0.000 1.115 7 H CA -0.750 55.281 56.048 -0.027 0.000 1.204 7 H CB 1.985 31.731 29.762 -0.026 0.000 1.492 7 H HN 0.465 nan 8.280 nan 0.000 0.499 8 V N 3.787 123.761 119.914 0.100 0.000 2.789 8 V HA 0.687 4.807 4.120 0.000 0.000 0.311 8 V C -1.170 174.950 176.094 0.044 0.000 1.073 8 V CA -0.717 61.617 62.300 0.057 0.000 0.921 8 V CB 1.615 33.450 31.823 0.022 0.000 1.009 8 V HN 1.027 nan 8.190 nan 0.000 0.426 9 R N 4.945 125.466 120.500 0.036 0.000 2.739 9 R HA 0.898 5.238 4.340 0.000 0.000 0.271 9 R C -0.947 175.361 176.300 0.014 0.000 1.010 9 R CA -0.529 55.585 56.100 0.024 0.000 0.897 9 R CB 1.971 32.288 30.300 0.028 0.000 1.236 9 R HN 0.880 nan 8.270 nan 0.000 0.466 10 A N 0.930 123.753 122.820 0.005 0.000 2.316 10 A HA 0.525 4.845 4.320 0.000 0.000 0.284 10 A C -0.453 177.131 177.584 -0.000 0.000 1.115 10 A CA -0.412 51.624 52.037 -0.002 0.000 0.812 10 A CB 1.168 20.164 19.000 -0.007 0.000 1.064 10 A HN 0.633 nan 8.150 nan 0.000 0.489 11 S N 1.019 116.716 115.700 -0.004 0.000 2.733 11 S HA 0.469 4.939 4.470 0.000 0.000 0.294 11 S C -1.035 173.559 174.600 -0.010 0.000 1.149 11 S CA -0.677 57.520 58.200 -0.006 0.000 1.034 11 S CB 0.344 63.542 63.200 -0.005 0.000 1.015 11 S HN 0.580 nan 8.310 nan 0.000 0.486 12 K N 4.900 125.295 120.400 -0.009 0.000 2.449 12 K HA 0.511 4.831 4.320 0.000 0.000 0.257 12 K C -1.091 175.505 176.600 -0.008 0.000 0.989 12 K CA -0.354 55.927 56.287 -0.010 0.000 0.916 12 K CB 1.229 33.724 32.500 -0.009 0.000 1.136 12 K HN 0.585 nan 8.250 nan 0.000 0.439 13 I N 3.263 123.828 120.570 -0.009 0.000 2.436 13 I HA 0.232 4.402 4.170 0.000 0.000 0.289 13 I C 0.024 176.139 176.117 -0.003 0.000 1.010 13 I CA -0.908 60.388 61.300 -0.007 0.000 1.098 13 I CB 1.667 39.661 38.000 -0.010 0.000 1.266 13 I HN 0.270 nan 8.210 nan 0.000 0.434 14 K N 6.053 126.454 120.400 0.001 0.000 2.382 14 K HA 0.373 4.693 4.320 0.000 0.000 0.275 14 K C -0.651 175.953 176.600 0.008 0.000 1.009 14 K CA -0.262 56.029 56.287 0.007 0.000 0.970 14 K CB 0.826 33.332 32.500 0.009 0.000 0.934 14 K HN 0.457 nan 8.250 nan 0.000 0.479 15 L N 3.156 124.388 121.223 0.015 0.000 2.357 15 L HA 0.162 4.502 4.340 0.000 0.000 0.273 15 L C 1.321 178.202 176.870 0.020 0.000 1.080 15 L CA -0.338 54.510 54.840 0.015 0.000 0.803 15 L CB 0.933 43.009 42.059 0.027 0.000 1.174 15 L HN 0.581 nan 8.230 nan 0.000 0.443 16 K N 1.174 121.584 120.400 0.016 0.000 2.360 16 K HA -0.128 4.192 4.320 0.000 0.000 0.201 16 K C -0.237 176.379 176.600 0.026 0.000 1.046 16 K CA 0.992 57.290 56.287 0.019 0.000 0.940 16 K CB -0.021 32.489 32.500 0.016 0.000 0.748 16 K HN 0.653 nan 8.250 nan 0.000 0.465 17 E N -0.560 119.662 120.200 0.037 0.000 2.478 17 E HA 0.053 4.403 4.350 0.000 0.000 0.293 17 E C -1.124 175.528 176.600 0.088 0.000 1.011 17 E CA -0.883 55.550 56.400 0.053 0.000 0.834 17 E CB 0.619 30.350 29.700 0.051 0.000 1.226 17 E HN 0.013 nan 8.360 nan 0.000 0.419 18 T N 0.644 115.253 114.554 0.091 0.000 2.923 18 T HA 0.120 4.470 4.350 0.000 0.000 0.304 18 T C -0.226 174.597 174.700 0.205 0.000 1.044 18 T CA -0.248 61.927 62.100 0.125 0.000 1.141 18 T CB 0.108 69.028 68.868 0.087 0.000 1.023 18 T HN 0.377 nan 8.240 nan 0.000 0.533 19 F N 2.452 122.422 119.950 0.035 0.000 2.427 19 F HA 0.526 5.053 4.527 0.000 0.000 0.346 19 F C -0.123 175.705 175.800 0.045 0.000 1.120 19 F CA -1.080 56.940 58.000 0.034 0.000 1.033 19 F CB 1.508 40.531 39.000 0.037 0.000 1.126 19 F HN 0.713 nan 8.300 nan 0.000 0.462 20 T N 7.997 122.356 114.554 -0.324 0.000 2.792 20 T HA 0.639 4.989 4.350 0.000 0.000 0.280 20 T C -0.173 174.191 174.700 -0.559 0.000 0.990 20 T CA -0.413 61.481 62.100 -0.343 0.000 0.960 20 T CB 0.938 69.712 68.868 -0.157 0.000 0.939 20 T HN 0.574 nan 8.240 nan 0.000 0.439 21 I N -0.278 119.996 120.570 -0.493 0.000 3.170 21 I HA 0.825 4.995 4.170 0.000 0.000 0.312 21 I C 1.383 177.288 176.117 -0.354 0.000 1.085 21 I CA -1.454 59.576 61.300 -0.450 0.000 0.999 21 I CB 1.189 38.918 38.000 -0.451 0.000 1.233 21 I HN 0.566 nan 8.210 nan 0.000 0.467 22 A N 1.835 124.472 122.820 -0.306 0.000 1.986 22 A HA -0.058 4.262 4.320 0.000 0.000 0.220 22 A C 1.933 179.331 177.584 -0.310 0.000 1.171 22 A CA 1.695 53.575 52.037 -0.260 0.000 0.640 22 A CB -1.015 17.840 19.000 -0.241 0.000 0.811 22 A HN 0.751 nan 8.150 nan 0.000 0.451 23 L N -2.065 118.878 121.223 -0.467 0.000 2.418 23 L HA 0.317 4.657 4.340 0.000 0.000 0.218 23 L C 1.296 177.674 176.870 -0.819 0.000 1.125 23 L CA 0.393 54.844 54.840 -0.648 0.000 0.835 23 L CB -0.538 40.997 42.059 -0.873 0.000 0.953 23 L HN 0.610 nan 8.230 nan 0.000 0.454 24 G N -0.497 107.896 108.800 -0.678 0.000 2.350 24 G HA2 0.146 4.106 3.960 0.000 0.000 0.282 24 G HA3 0.146 4.106 3.960 0.000 0.000 0.282 24 G C -0.944 173.889 174.900 -0.112 0.000 1.314 24 G CA -0.220 44.686 45.100 -0.324 0.000 0.915 24 G HN -0.014 nan 8.290 nan 0.000 0.499 25 T N -1.692 112.952 114.554 0.151 0.000 2.912 25 T HA 0.749 5.099 4.350 0.000 0.000 0.288 25 T C -0.579 174.274 174.700 0.255 0.000 1.030 25 T CA -0.822 61.366 62.100 0.147 0.000 1.020 25 T CB 2.142 71.055 68.868 0.075 0.000 1.056 25 T HN 1.376 nan 8.240 nan 0.000 0.480 26 I N 1.733 122.430 120.570 0.212 0.000 2.498 26 I HA 0.395 4.565 4.170 0.000 0.000 0.290 26 I C 0.029 176.225 176.117 0.132 0.000 1.032 26 I CA -0.848 60.547 61.300 0.158 0.000 1.073 26 I CB 2.026 40.138 38.000 0.187 0.000 1.251 26 I HN 1.025 nan 8.210 nan 0.000 0.426 27 E N 4.412 124.658 120.200 0.076 0.000 2.601 27 E HA 0.177 4.527 4.350 0.000 0.000 0.219 27 E C -0.030 176.593 176.600 0.038 0.000 0.964 27 E CA -0.075 56.362 56.400 0.062 0.000 1.050 27 E CB 1.088 30.817 29.700 0.049 0.000 1.068 27 E HN 0.410 nan 8.360 nan 0.000 0.496 28 S N 0.483 116.198 115.700 0.025 0.000 2.535 28 S HA 0.556 5.026 4.470 0.000 0.000 0.272 28 S C -1.719 172.877 174.600 -0.005 0.000 1.149 28 S CA -0.525 57.679 58.200 0.007 0.000 0.888 28 S CB 1.665 64.865 63.200 0.000 0.000 1.110 28 S HN 0.185 nan 8.310 nan 0.000 0.463 29 A N 3.473 126.287 122.820 -0.010 0.000 2.621 29 A HA 0.558 4.878 4.320 0.000 0.000 0.329 29 A C -1.046 176.523 177.584 -0.024 0.000 1.458 29 A CA -0.468 51.556 52.037 -0.021 0.000 1.052 29 A CB -0.193 18.792 19.000 -0.025 0.000 1.142 29 A HN 0.671 nan 8.150 nan 0.000 0.523 30 D N 2.169 122.551 120.400 -0.031 0.000 2.373 30 D HA 0.481 5.121 4.640 0.000 0.000 0.227 30 D C 0.180 176.460 176.300 -0.033 0.000 1.091 30 D CA 0.234 54.216 54.000 -0.029 0.000 0.840 30 D CB 1.480 42.260 40.800 -0.032 0.000 1.060 30 D HN 0.498 nan 8.370 nan 0.000 0.502 31 S N 0.124 115.809 115.700 -0.025 0.000 2.667 31 S HA 0.863 5.333 4.470 0.000 0.000 0.292 31 S C -0.764 173.828 174.600 -0.014 0.000 1.126 31 S CA -1.109 57.078 58.200 -0.023 0.000 0.881 31 S CB 1.944 65.132 63.200 -0.021 0.000 1.132 31 S HN 0.356 nan 8.310 nan 0.000 0.492 32 A N 1.112 123.926 122.820 -0.011 0.000 2.276 32 A HA 0.745 5.065 4.320 0.000 0.000 0.316 32 A C -0.500 177.094 177.584 0.016 0.000 1.229 32 A CA -0.804 51.233 52.037 -0.001 0.000 0.851 32 A CB -0.132 18.863 19.000 -0.010 0.000 1.165 32 A HN 0.791 nan 8.150 nan 0.000 0.513 33 I N 3.200 123.788 120.570 0.028 0.000 2.354 33 I HA 0.357 4.527 4.170 0.000 0.000 0.292 33 I C -0.597 175.560 176.117 0.068 0.000 0.989 33 I CA -0.667 60.666 61.300 0.055 0.000 1.188 33 I CB 1.786 39.823 38.000 0.060 0.000 1.342 33 I HN 0.302 nan 8.210 nan 0.000 0.457 34 V N 6.160 126.120 119.914 0.077 0.000 2.581 34 V HA 0.394 4.514 4.120 0.000 0.000 0.303 34 V C -0.227 175.894 176.094 0.044 0.000 1.041 34 V CA -0.635 61.702 62.300 0.062 0.000 0.907 34 V CB 1.934 33.782 31.823 0.043 0.000 0.994 34 V HN 0.676 nan 8.190 nan 0.000 0.442 35 E N 4.320 124.531 120.200 0.019 0.000 2.216 35 E HA 0.526 4.876 4.350 0.000 0.000 0.260 35 E C -1.302 175.305 176.600 0.012 0.000 0.880 35 E CA -0.431 55.900 56.400 -0.115 0.000 0.765 35 E CB 2.527 32.117 29.700 -0.184 0.000 1.174 35 E HN 0.521 nan 8.360 nan 0.000 0.417 36 I N 2.839 123.355 120.570 -0.091 0.000 2.330 36 I HA 0.173 4.343 4.170 0.000 0.000 0.289 36 I C 0.076 176.156 176.117 -0.061 0.000 1.001 36 I CA -0.402 60.869 61.300 -0.049 0.000 1.193 36 I CB 1.226 39.175 38.000 -0.085 0.000 1.345 36 I HN 0.486 nan 8.210 nan 0.000 0.461 37 E N 5.840 126.047 120.200 0.012 0.000 2.191 37 E HA 0.383 4.733 4.350 0.000 0.000 0.278 37 E C -0.505 176.082 176.600 -0.022 0.000 0.972 37 E CA -0.555 55.848 56.400 0.005 0.000 0.804 37 E CB 1.402 31.169 29.700 0.112 0.000 1.110 37 E HN 0.643 nan 8.360 nan 0.000 0.394 38 T N 1.325 115.859 114.554 -0.033 0.000 2.927 38 T HA 0.216 4.566 4.350 0.000 0.000 0.281 38 T C 1.015 175.705 174.700 -0.016 0.000 0.998 38 T CA -0.815 61.267 62.100 -0.030 0.000 1.019 38 T CB 1.355 70.204 68.868 -0.032 0.000 1.061 38 T HN 0.453 nan 8.240 nan 0.000 0.518 39 E N 0.808 121.000 120.200 -0.014 0.000 2.160 39 E HA -0.171 4.179 4.350 0.000 0.000 0.195 39 E C 1.973 178.570 176.600 -0.004 0.000 0.991 39 E CA 1.631 58.026 56.400 -0.009 0.000 0.810 39 E CB -0.120 29.575 29.700 -0.008 0.000 0.742 39 E HN 0.969 nan 8.360 nan 0.000 0.466 40 E N -0.586 119.612 120.200 -0.003 0.000 2.482 40 E HA 0.034 4.384 4.350 0.000 0.000 0.196 40 E C 1.209 177.808 176.600 -0.002 0.000 1.047 40 E CA 0.751 57.151 56.400 -0.000 0.000 0.869 40 E CB 0.210 29.913 29.700 0.005 0.000 0.836 40 E HN 0.198 nan 8.360 nan 0.000 0.520 41 G N 1.149 109.946 108.800 -0.006 0.000 2.278 41 G HA2 -0.224 3.736 3.960 0.000 0.000 0.210 41 G HA3 -0.224 3.736 3.960 0.000 0.000 0.210 41 G C 0.222 175.111 174.900 -0.018 0.000 1.000 41 G CA -0.020 45.075 45.100 -0.008 0.000 0.635 41 G HN 0.172 nan 8.290 nan 0.000 0.495 42 L N 1.531 122.741 121.223 -0.022 0.000 2.453 42 L HA 0.489 4.829 4.340 0.000 0.000 0.272 42 L C 0.341 177.169 176.870 -0.070 0.000 1.182 42 L CA -0.199 54.620 54.840 -0.036 0.000 0.858 42 L CB 1.247 43.288 42.059 -0.030 0.000 1.120 42 L HN -0.005 nan 8.230 nan 0.000 0.474 43 V N 2.147 121.998 119.914 -0.106 0.000 2.487 43 V HA 0.559 4.679 4.120 0.000 0.000 0.298 43 V C 0.478 176.389 176.094 -0.304 0.000 1.028 43 V CA -0.558 61.617 62.300 -0.209 0.000 0.860 43 V CB 1.681 33.340 31.823 -0.274 0.000 0.991 43 V HN 0.885 nan 8.190 nan 0.000 0.427 44 G N 2.892 111.510 108.800 -0.304 0.000 2.371 44 G HA2 0.615 4.575 3.960 0.000 0.000 0.326 44 G HA3 0.615 4.575 3.960 0.000 0.000 0.326 44 G C -1.544 173.130 174.900 -0.376 0.000 1.127 44 G CA -0.332 44.612 45.100 -0.259 0.000 0.885 44 G HN 0.483 nan 8.290 nan 0.000 0.477 45 Y N 0.245 120.532 120.300 -0.021 0.000 2.360 45 Y HA 0.630 5.180 4.550 -0.000 0.000 0.337 45 Y C 0.869 176.766 175.900 -0.005 0.000 1.039 45 Y CA -0.100 57.993 58.100 -0.012 0.000 1.109 45 Y CB 2.460 40.912 38.460 -0.014 0.000 1.201 45 Y HN 0.753 nan 8.280 nan 0.000 0.458 46 G N 1.431 110.317 108.800 0.142 0.000 2.680 46 G HA2 0.643 4.603 3.960 0.000 0.000 0.290 46 G HA3 0.643 4.603 3.960 0.000 0.000 0.290 46 G C -1.904 173.046 174.900 0.083 0.000 1.355 46 G CA -0.815 44.339 45.100 0.091 0.000 0.903 46 G HN 0.519 nan 8.290 nan 0.000 0.474 47 E N -0.920 119.314 120.200 0.056 0.000 2.363 47 E HA 0.546 4.896 4.350 0.000 0.000 0.281 47 E C -0.978 175.634 176.600 0.020 0.000 0.953 47 E CA -0.969 55.453 56.400 0.036 0.000 0.778 47 E CB 1.901 31.617 29.700 0.027 0.000 1.220 47 E HN 0.836 nan 8.360 nan 0.000 0.431 48 G N 1.585 110.390 108.800 0.008 0.000 2.660 48 G HA2 0.558 4.518 3.960 0.000 0.000 0.305 48 G HA3 0.558 4.518 3.960 0.000 0.000 0.305 48 G C -0.413 174.473 174.900 -0.023 0.000 1.329 48 G CA -0.510 44.586 45.100 -0.007 0.000 1.000 48 G HN 0.408 nan 8.290 nan 0.000 0.514 49 G N 4.124 112.904 108.800 -0.033 0.000 3.102 49 G HA2 0.612 4.572 3.960 0.000 0.000 0.345 49 G HA3 0.612 4.572 3.960 0.000 0.000 0.345 49 G C -2.284 172.581 174.900 -0.058 0.000 1.200 49 G CA -1.283 43.791 45.100 -0.043 0.000 1.163 49 G HN 0.456 nan 8.290 nan 0.000 0.465 50 P HA 0.233 nan 4.420 nan 0.000 0.276 50 P C 0.254 177.495 177.300 -0.097 0.000 1.230 50 P CA 0.009 63.064 63.100 -0.076 0.000 0.776 50 P CB 2.035 33.694 31.700 -0.068 0.000 0.888 51 G N 3.304 112.043 108.800 -0.101 0.000 2.788 51 G HA2 0.217 4.177 3.960 0.000 0.000 0.327 51 G HA3 0.217 4.177 3.960 0.000 0.000 0.327 51 G C 0.852 175.653 174.900 -0.165 0.000 1.249 51 G CA -0.569 44.431 45.100 -0.167 0.000 1.063 51 G HN 0.580 nan 8.290 nan 0.000 0.497 52 I N 2.439 122.864 120.570 -0.242 0.000 2.248 52 I HA -0.184 3.986 4.170 0.000 0.000 0.248 52 I C 1.997 178.100 176.117 -0.024 0.000 1.107 52 I CA 1.391 62.611 61.300 -0.133 0.000 1.373 52 I CB 0.139 38.059 38.000 -0.134 0.000 1.055 52 I HN 0.658 nan 8.210 nan 0.000 0.418 53 F N -1.240 118.735 119.950 0.042 0.000 2.731 53 F HA 0.196 4.723 4.527 -0.000 0.000 0.304 53 F C 1.510 177.348 175.800 0.064 0.000 1.133 53 F CA -0.352 57.674 58.000 0.044 0.000 1.380 53 F CB -0.285 38.727 39.000 0.019 0.000 1.079 53 F HN -0.090 nan 8.300 nan 0.000 0.550 54 I N 0.803 121.572 120.570 0.332 0.000 3.366 54 I HA -0.025 4.145 4.170 0.000 0.000 0.267 54 I C 2.182 178.493 176.117 0.323 0.000 1.149 54 I CA 1.470 62.944 61.300 0.289 0.000 1.436 54 I CB -0.598 37.508 38.000 0.177 0.000 1.379 54 I HN 0.276 nan 8.210 nan 0.000 0.460 55 T N -2.755 111.949 114.554 0.250 0.000 3.003 55 T HA 0.344 4.694 4.350 0.000 0.000 0.261 55 T C 1.499 176.416 174.700 0.363 0.000 1.003 55 T CA 0.664 63.008 62.100 0.407 0.000 0.917 55 T CB 0.839 69.878 68.868 0.284 0.000 1.084 55 T HN 0.440 nan 8.240 nan 0.000 0.522 56 G N 1.424 110.351 108.800 0.211 0.000 2.205 56 G HA2 -0.255 3.705 3.960 0.000 0.000 0.261 56 G HA3 -0.255 3.705 3.960 0.000 0.000 0.261 56 G C -0.150 174.819 174.900 0.114 0.000 0.980 56 G CA 0.214 45.409 45.100 0.158 0.000 0.632 56 G HN 0.672 nan 8.290 nan 0.000 0.533 57 E N 1.249 121.507 120.200 0.096 0.000 2.383 57 E HA 0.487 4.837 4.350 0.000 0.000 0.264 57 E C 0.849 177.440 176.600 -0.015 0.000 1.050 57 E CA 0.641 57.058 56.400 0.028 0.000 0.896 57 E CB 0.670 30.354 29.700 -0.027 0.000 0.982 57 E HN 0.471 nan 8.360 nan 0.000 0.424 58 T N -0.619 113.921 114.554 -0.023 0.000 2.926 58 T HA 0.241 4.591 4.350 0.000 0.000 0.289 58 T C 0.563 175.237 174.700 -0.043 0.000 1.054 58 T CA -0.923 61.155 62.100 -0.036 0.000 1.015 58 T CB 1.062 69.915 68.868 -0.024 0.000 1.167 58 T HN 0.289 nan 8.240 nan 0.000 0.526 59 L N 1.454 122.651 121.223 -0.044 0.000 2.056 59 L HA 0.210 4.550 4.340 0.000 0.000 0.207 59 L C 2.738 179.584 176.870 -0.041 0.000 1.078 59 L CA 2.408 57.223 54.840 -0.042 0.000 0.749 59 L CB -1.531 40.507 42.059 -0.036 0.000 0.901 59 L HN 0.943 nan 8.230 nan 0.000 0.433 60 A N -0.511 122.288 122.820 -0.035 0.000 1.883 60 A HA -0.109 4.211 4.320 0.000 0.000 0.217 60 A C 2.338 179.894 177.584 -0.047 0.000 1.186 60 A CA 1.709 53.725 52.037 -0.035 0.000 0.624 60 A CB -1.594 17.390 19.000 -0.027 0.000 0.822 60 A HN 0.517 nan 8.150 nan 0.000 0.444 61 G N -1.528 107.244 108.800 -0.046 0.000 2.408 61 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 61 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 61 G C 1.534 176.380 174.900 -0.090 0.000 1.150 61 G CA 1.578 46.643 45.100 -0.058 0.000 0.776 61 G HN 0.438 nan 8.290 nan 0.000 0.542 62 T N 1.338 115.843 114.554 -0.082 0.000 2.777 62 T HA -0.007 4.343 4.350 0.000 0.000 0.266 62 T C 2.425 177.061 174.700 -0.107 0.000 1.040 62 T CA 0.752 62.794 62.100 -0.097 0.000 1.141 62 T CB -0.158 68.669 68.868 -0.069 0.000 0.868 62 T HN 0.148 nan 8.240 nan 0.000 0.444 63 L N 0.665 121.840 121.223 -0.081 0.000 2.046 63 L HA -0.080 4.260 4.340 0.000 0.000 0.208 63 L C 2.799 179.609 176.870 -0.100 0.000 1.077 63 L CA 1.447 56.243 54.840 -0.073 0.000 0.747 63 L CB -0.467 41.563 42.059 -0.048 0.000 0.896 63 L HN 0.319 nan 8.230 nan 0.000 0.432 64 E N -0.281 119.856 120.200 -0.106 0.000 2.077 64 E HA -0.210 4.140 4.350 0.000 0.000 0.193 64 E C 1.985 178.464 176.600 -0.201 0.000 0.989 64 E CA 1.844 58.172 56.400 -0.120 0.000 0.800 64 E CB 0.093 29.735 29.700 -0.097 0.000 0.746 64 E HN 0.405 nan 8.360 nan 0.000 0.452 65 T N 1.232 115.618 114.554 -0.280 0.000 2.746 65 T HA -0.119 4.231 4.350 0.000 0.000 0.267 65 T C 1.903 176.161 174.700 -0.737 0.000 1.039 65 T CA 1.242 63.012 62.100 -0.549 0.000 1.142 65 T CB -0.177 68.348 68.868 -0.572 0.000 0.866 65 T HN 0.188 nan 8.240 nan 0.000 0.444 66 I N 0.839 121.172 120.570 -0.396 0.000 2.226 66 I HA -0.150 4.020 4.170 0.000 0.000 0.245 66 I C 2.856 178.910 176.117 -0.106 0.000 1.100 66 I CA 1.249 62.442 61.300 -0.178 0.000 1.374 66 I CB -0.316 37.652 38.000 -0.053 0.000 1.057 66 I HN 0.281 nan 8.210 nan 0.000 0.413 67 E N 1.106 121.232 120.200 -0.124 0.000 2.077 67 E HA -0.209 4.141 4.350 0.000 0.000 0.193 67 E C 2.379 178.937 176.600 -0.069 0.000 0.989 67 E CA 1.224 57.578 56.400 -0.077 0.000 0.800 67 E CB -0.013 29.642 29.700 -0.074 0.000 0.746 67 E HN 0.480 nan 8.360 nan 0.000 0.452 68 L N 0.076 121.219 121.223 -0.133 0.000 2.046 68 L HA -0.194 4.146 4.340 0.000 0.000 0.208 68 L C 2.519 179.427 176.870 0.064 0.000 1.077 68 L CA 0.933 55.725 54.840 -0.080 0.000 0.747 68 L CB -0.461 41.502 42.059 -0.159 0.000 0.896 68 L HN 0.126 nan 8.230 nan 0.000 0.432 69 F N 0.319 120.240 119.950 -0.048 0.000 2.113 69 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 69 F C 2.554 178.313 175.800 -0.068 0.000 1.103 69 F CA 0.959 58.922 58.000 -0.061 0.000 1.248 69 F CB -1.738 37.218 39.000 -0.073 0.000 0.999 69 F HN 0.012 nan 8.300 nan 0.000 0.475 70 G N -0.875 108.002 108.800 0.129 0.000 2.440 70 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 70 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 70 G C 1.577 176.477 174.900 -0.001 0.000 1.154 70 G CA 0.846 45.964 45.100 0.029 0.000 0.767 70 G HN 0.415 nan 8.290 nan 0.000 0.552 71 Q N 0.034 119.836 119.800 0.003 0.000 2.226 71 Q HA 0.092 4.433 4.340 0.000 0.000 0.204 71 Q C 2.510 178.510 176.000 -0.001 0.000 0.975 71 Q CA 1.299 57.096 55.803 -0.010 0.000 0.866 71 Q CB -0.206 28.526 28.738 -0.010 0.000 0.915 71 Q HN 0.454 nan 8.270 nan 0.000 0.440 72 A N 0.511 123.345 122.820 0.022 0.000 2.147 72 A HA 0.086 4.406 4.320 0.000 0.000 0.211 72 A C 1.630 179.205 177.584 -0.016 0.000 1.160 72 A CA 0.326 52.371 52.037 0.013 0.000 0.781 72 A CB -0.165 18.861 19.000 0.043 0.000 0.842 72 A HN 0.578 nan 8.150 nan 0.000 0.475 73 I N -3.201 117.352 120.570 -0.028 0.000 3.941 73 I HA 0.335 4.505 4.170 0.000 0.000 0.335 73 I C -0.550 175.535 176.117 -0.054 0.000 1.402 73 I CA -0.626 60.641 61.300 -0.055 0.000 1.112 73 I CB 0.056 38.005 38.000 -0.085 0.000 1.043 73 I HN -0.158 nan 8.210 nan 0.000 0.395 74 I N 3.690 124.234 120.570 -0.044 0.000 2.668 74 I HA 0.130 4.300 4.170 0.000 0.000 0.285 74 I C 1.532 177.624 176.117 -0.040 0.000 1.168 74 I CA 1.436 62.708 61.300 -0.047 0.000 1.424 74 I CB -0.158 37.816 38.000 -0.044 0.000 1.377 74 I HN 0.640 nan 8.210 nan 0.000 0.560 75 G N 5.609 114.385 108.800 -0.040 0.000 2.234 75 G HA2 -0.215 3.745 3.960 0.000 0.000 0.235 75 G HA3 -0.215 3.745 3.960 0.000 0.000 0.235 75 G C 0.333 175.214 174.900 -0.032 0.000 0.997 75 G CA -0.356 44.725 45.100 -0.032 0.000 0.623 75 G HN 0.461 nan 8.290 nan 0.000 0.514 76 L N 0.732 121.930 121.223 -0.042 0.000 2.453 76 L HA 0.370 4.710 4.340 0.000 0.000 0.261 76 L C 0.703 177.549 176.870 -0.040 0.000 1.179 76 L CA -0.812 54.002 54.840 -0.044 0.000 0.813 76 L CB 0.489 42.509 42.059 -0.064 0.000 1.110 76 L HN 0.187 nan 8.230 nan 0.000 0.466 77 N N 1.680 120.366 118.700 -0.024 0.000 2.444 77 N HA 0.166 4.906 4.740 0.000 0.000 0.271 77 N C -1.965 173.524 175.510 -0.036 0.000 1.069 77 N CA -1.794 51.260 53.050 0.006 0.000 0.965 77 N CB 1.795 40.317 38.487 0.058 0.000 1.092 77 N HN 0.214 nan 8.380 nan 0.000 0.476 78 P HA -0.050 nan 4.420 nan 0.000 0.219 78 P C 0.750 177.872 177.300 -0.298 0.000 1.146 78 P CA 1.085 64.047 63.100 -0.230 0.000 0.808 78 P CB 0.041 31.557 31.700 -0.306 0.000 0.779 79 F N -1.280 118.589 119.950 -0.134 0.000 2.502 79 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 79 F C 1.412 177.134 175.800 -0.129 0.000 1.111 79 F CA 0.730 58.650 58.000 -0.133 0.000 1.445 79 F CB -0.749 38.202 39.000 -0.082 0.000 1.081 79 F HN -0.117 nan 8.300 nan 0.000 0.558 80 N N 1.294 120.013 118.700 0.031 0.000 3.243 80 N HA -0.029 4.711 4.740 0.000 0.000 0.310 80 N C 1.339 176.787 175.510 -0.102 0.000 1.313 80 N CA 0.121 53.160 53.050 -0.018 0.000 1.204 80 N CB -0.471 38.004 38.487 -0.020 0.000 1.483 80 N HN 0.163 nan 8.380 nan 0.000 0.553 81 I N 0.465 120.947 120.570 -0.147 0.000 2.567 81 I HA -0.132 4.038 4.170 0.000 0.000 0.257 81 I C 1.804 177.758 176.117 -0.273 0.000 1.184 81 I CA 1.207 62.359 61.300 -0.247 0.000 1.451 81 I CB 0.179 37.991 38.000 -0.314 0.000 1.089 81 I HN 0.272 nan 8.210 nan 0.000 0.441 82 E N 0.382 120.483 120.200 -0.165 0.000 2.047 82 E HA -0.252 4.098 4.350 0.000 0.000 0.191 82 E C 2.106 178.662 176.600 -0.074 0.000 0.987 82 E CA 1.020 57.355 56.400 -0.108 0.000 0.799 82 E CB -0.231 29.474 29.700 0.007 0.000 0.752 82 E HN 0.511 nan 8.360 nan 0.000 0.449 83 K N 0.754 121.110 120.400 -0.072 0.000 2.155 83 K HA -0.030 4.290 4.320 0.000 0.000 0.203 83 K C 2.257 178.790 176.600 -0.111 0.000 1.052 83 K CA 0.414 56.661 56.287 -0.067 0.000 0.948 83 K CB -0.010 32.457 32.500 -0.054 0.000 0.728 83 K HN 0.006 nan 8.250 nan 0.000 0.448 84 I N 0.653 121.124 120.570 -0.164 0.000 2.208 84 I HA -0.316 3.854 4.170 0.000 0.000 0.245 84 I C 2.307 178.219 176.117 -0.341 0.000 1.097 84 I CA 1.229 62.376 61.300 -0.257 0.000 1.363 84 I CB -0.320 37.499 38.000 -0.302 0.000 1.051 84 I HN 0.323 nan 8.210 nan 0.000 0.413 85 H N 0.034 118.957 119.070 -0.246 0.000 2.428 85 H HA -0.151 4.405 4.556 -0.000 0.000 0.296 85 H C 2.094 177.334 175.328 -0.147 0.000 1.062 85 H CA 1.492 57.415 56.048 -0.208 0.000 1.350 85 H CB 0.012 29.669 29.762 -0.176 0.000 1.403 85 H HN 0.467 nan 8.280 nan 0.000 0.533 86 E N 0.880 121.072 120.200 -0.013 0.000 2.051 86 E HA -0.123 4.227 4.350 0.000 0.000 0.192 86 E C 2.260 178.832 176.600 -0.047 0.000 0.991 86 E CA 1.205 57.599 56.400 -0.010 0.000 0.799 86 E CB 0.107 29.803 29.700 -0.007 0.000 0.748 86 E HN 0.077 nan 8.360 nan 0.000 0.449 87 V N 1.168 121.025 119.914 -0.094 0.000 2.343 87 V HA -0.287 3.833 4.120 0.000 0.000 0.247 87 V C 2.499 178.504 176.094 -0.148 0.000 1.051 87 V CA 2.050 64.290 62.300 -0.099 0.000 1.036 87 V CB -0.410 31.343 31.823 -0.116 0.000 0.654 87 V HN 0.404 nan 8.190 nan 0.000 0.451 88 M N -0.622 118.777 119.600 -0.334 0.000 2.175 88 M HA -0.155 4.325 4.480 0.000 0.000 0.264 88 M C 1.892 178.083 176.300 -0.182 0.000 1.063 88 M CA 1.645 56.572 55.300 -0.622 0.000 1.119 88 M CB -0.609 31.292 32.600 -1.164 0.000 1.377 88 M HN 0.317 nan 8.290 nan 0.000 0.415 89 D N 0.337 120.692 120.400 -0.074 0.000 2.178 89 D HA -0.121 4.519 4.640 0.000 0.000 0.202 89 D C 1.830 178.172 176.300 0.069 0.000 0.974 89 D CA 1.079 55.106 54.000 0.045 0.000 0.841 89 D CB -0.205 40.635 40.800 0.065 0.000 0.953 89 D HN 0.345 nan 8.370 nan 0.000 0.478 90 K N 0.422 120.848 120.400 0.043 0.000 2.155 90 K HA -0.012 4.308 4.320 0.000 0.000 0.203 90 K C 2.075 178.726 176.600 0.085 0.000 1.052 90 K CA 0.471 56.790 56.287 0.054 0.000 0.948 90 K CB 0.077 32.596 32.500 0.032 0.000 0.728 90 K HN 0.056 nan 8.250 nan 0.000 0.448 91 I N -0.115 120.531 120.570 0.125 0.000 2.233 91 I HA -0.121 4.049 4.170 0.000 0.000 0.243 91 I C 1.055 177.287 176.117 0.192 0.000 1.093 91 I CA 0.494 61.905 61.300 0.185 0.000 1.380 91 I CB 0.193 38.394 38.000 0.335 0.000 1.067 91 I HN 0.019 nan 8.210 nan 0.000 0.413 92 S N -0.597 115.260 115.700 0.260 0.000 2.532 92 S HA 0.607 5.077 4.470 0.000 0.000 0.299 92 S C 0.490 175.209 174.600 0.200 0.000 1.105 92 S CA -0.389 57.940 58.200 0.215 0.000 1.018 92 S CB 1.826 65.177 63.200 0.251 0.000 1.021 92 S HN 0.204 nan 8.310 nan 0.000 0.483 93 A N 3.534 126.462 122.820 0.181 0.000 2.119 93 A HA 0.374 4.694 4.320 0.000 0.000 0.216 93 A C 0.201 177.976 177.584 0.317 0.000 1.152 93 A CA 0.578 52.733 52.037 0.197 0.000 0.708 93 A CB -0.202 18.890 19.000 0.152 0.000 0.805 93 A HN 0.943 nan 8.150 nan 0.000 0.460 94 F N -1.734 118.284 119.950 0.114 0.000 2.881 94 F HA 0.503 5.030 4.527 0.000 0.000 0.348 94 F C -0.597 175.280 175.800 0.128 0.000 1.240 94 F CA -0.375 57.700 58.000 0.125 0.000 1.130 94 F CB 0.931 39.996 39.000 0.108 0.000 1.417 94 F HN 0.114 nan 8.300 nan 0.000 0.585 95 A N 7.514 130.110 122.820 -0.373 0.000 3.346 95 A HA 0.385 4.705 4.320 0.000 0.000 0.222 95 A C -2.415 175.023 177.584 -0.243 0.000 1.138 95 A CA -0.548 51.304 52.037 -0.308 0.000 1.074 95 A CB -0.171 18.805 19.000 -0.041 0.000 1.347 95 A HN 0.380 nan 8.150 nan 0.000 0.751 96 P HA -0.253 nan 4.420 nan 0.000 0.216 96 P C 1.615 178.857 177.300 -0.097 0.000 1.153 96 P CA 2.221 65.198 63.100 -0.205 0.000 0.858 96 P CB 0.203 31.756 31.700 -0.245 0.000 0.789 97 A N 0.457 123.203 122.820 -0.124 0.000 1.898 97 A HA -0.020 4.300 4.320 0.000 0.000 0.216 97 A C 2.541 180.122 177.584 -0.005 0.000 1.181 97 A CA 2.186 54.186 52.037 -0.062 0.000 0.620 97 A CB -1.505 17.450 19.000 -0.076 0.000 0.819 97 A HN 0.249 nan 8.150 nan 0.000 0.442 98 A N -0.243 122.584 122.820 0.012 0.000 1.930 98 A HA -0.114 4.206 4.320 0.000 0.000 0.217 98 A C 2.103 179.842 177.584 0.257 0.000 1.175 98 A CA 1.711 53.804 52.037 0.094 0.000 0.627 98 A CB -0.373 18.619 19.000 -0.013 0.000 0.815 98 A HN 0.533 nan 8.150 nan 0.000 0.443 99 K N -0.251 120.302 120.400 0.255 0.000 2.057 99 K HA -0.011 4.309 4.320 0.000 0.000 0.206 99 K C 2.285 178.919 176.600 0.056 0.000 1.050 99 K CA 1.035 57.389 56.287 0.111 0.000 0.935 99 K CB -0.292 32.254 32.500 0.076 0.000 0.715 99 K HN 0.426 nan 8.250 nan 0.000 0.439 100 A N 1.593 124.460 122.820 0.079 0.000 1.933 100 A HA -0.114 4.206 4.320 0.000 0.000 0.218 100 A C 2.374 179.996 177.584 0.063 0.000 1.175 100 A CA 1.770 53.854 52.037 0.078 0.000 0.628 100 A CB -0.678 18.349 19.000 0.045 0.000 0.814 100 A HN 0.324 nan 8.150 nan 0.000 0.444 101 A N 0.215 123.069 122.820 0.056 0.000 1.865 101 A HA -0.123 4.197 4.320 0.000 0.000 0.217 101 A C 2.050 179.658 177.584 0.041 0.000 1.191 101 A CA 1.770 53.838 52.037 0.050 0.000 0.623 101 A CB -0.535 18.496 19.000 0.051 0.000 0.826 101 A HN 0.411 nan 8.150 nan 0.000 0.444 102 I N 0.470 121.059 120.570 0.032 0.000 2.142 102 I HA -0.201 3.969 4.170 0.000 0.000 0.240 102 I C 2.375 178.456 176.117 -0.060 0.000 1.078 102 I CA 1.916 63.200 61.300 -0.027 0.000 1.343 102 I CB -1.397 36.556 38.000 -0.078 0.000 1.046 102 I HN 0.500 nan 8.210 nan 0.000 0.405 103 D N 1.419 121.789 120.400 -0.050 0.000 2.106 103 D HA -0.220 4.420 4.640 0.000 0.000 0.191 103 D C 2.267 178.672 176.300 0.176 0.000 0.997 103 D CA 1.619 55.652 54.000 0.054 0.000 0.834 103 D CB -0.071 40.860 40.800 0.218 0.000 0.956 103 D HN 0.346 nan 8.370 nan 0.000 0.448 104 I N 1.069 121.726 120.570 0.146 0.000 2.286 104 I HA -0.234 3.936 4.170 0.000 0.000 0.248 104 I C 2.735 178.911 176.117 0.099 0.000 1.115 104 I CA 1.064 62.452 61.300 0.147 0.000 1.392 104 I CB -0.270 37.783 38.000 0.088 0.000 1.065 104 I HN 0.022 nan 8.210 nan 0.000 0.418 105 A N -0.274 122.570 122.820 0.041 0.000 1.972 105 A HA -0.210 4.110 4.320 0.000 0.000 0.219 105 A C 2.416 179.959 177.584 -0.069 0.000 1.169 105 A CA 1.658 53.688 52.037 -0.012 0.000 0.635 105 A CB -1.080 17.898 19.000 -0.037 0.000 0.810 105 A HN 0.537 nan 8.150 nan 0.000 0.446 106 C N -2.335 116.905 119.300 -0.101 0.000 2.476 106 C HA -0.046 4.414 4.460 0.000 0.000 0.278 106 C C 2.446 177.265 174.990 -0.285 0.000 1.274 106 C CA 0.824 59.704 59.018 -0.231 0.000 1.713 106 C CB -1.628 25.928 27.740 -0.307 0.000 2.039 106 C HN 0.717 nan 8.230 nan 0.000 0.484 107 Y N 1.131 121.350 120.300 -0.135 0.000 2.224 107 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 107 Y C 2.304 178.112 175.900 -0.154 0.000 1.146 107 Y CA 2.023 60.042 58.100 -0.136 0.000 1.182 107 Y CB -0.431 37.991 38.460 -0.063 0.000 0.983 107 Y HN 0.336 nan 8.280 nan 0.000 0.524 108 D N 0.198 120.610 120.400 0.019 0.000 2.104 108 D HA -0.189 4.451 4.640 0.000 0.000 0.194 108 D C 2.043 178.294 176.300 -0.080 0.000 0.994 108 D CA 1.375 55.360 54.000 -0.024 0.000 0.830 108 D CB -0.341 40.469 40.800 0.016 0.000 0.959 108 D HN 0.279 nan 8.370 nan 0.000 0.452 109 L N -0.386 120.753 121.223 -0.139 0.000 2.079 109 L HA -0.174 4.166 4.340 0.000 0.000 0.210 109 L C 2.729 179.436 176.870 -0.270 0.000 1.081 109 L CA 0.908 55.637 54.840 -0.186 0.000 0.752 109 L CB -0.331 41.596 42.059 -0.221 0.000 0.896 109 L HN 0.189 nan 8.230 nan 0.000 0.433 110 M N -0.932 118.410 119.600 -0.431 0.000 2.086 110 M HA -0.134 4.346 4.480 0.000 0.000 0.261 110 M C 2.329 178.550 176.300 -0.132 0.000 1.067 110 M CA 1.926 56.843 55.300 -0.638 0.000 1.116 110 M CB -0.885 31.287 32.600 -0.714 0.000 1.348 110 M HN 0.349 nan 8.290 nan 0.000 0.407 111 G N -0.273 108.483 108.800 -0.072 0.000 2.422 111 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 111 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 111 G C 1.416 176.316 174.900 -0.001 0.000 1.146 111 G CA 0.575 45.666 45.100 -0.015 0.000 0.769 111 G HN 0.490 nan 8.290 nan 0.000 0.547 112 Q N -0.282 119.507 119.800 -0.020 0.000 2.046 112 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 112 Q C 2.516 178.535 176.000 0.031 0.000 0.975 112 Q CA 1.385 57.189 55.803 0.002 0.000 0.836 112 Q CB -0.124 28.608 28.738 -0.010 0.000 0.896 112 Q HN 0.339 nan 8.270 nan 0.000 0.428 113 K N 1.225 121.655 120.400 0.051 0.000 2.026 113 K HA -0.096 4.224 4.320 0.000 0.000 0.208 113 K C 1.732 178.418 176.600 0.142 0.000 1.048 113 K CA 1.578 57.938 56.287 0.123 0.000 0.929 113 K CB -0.457 32.191 32.500 0.246 0.000 0.713 113 K HN 0.162 nan 8.250 nan 0.000 0.439 114 A N 0.122 123.054 122.820 0.188 0.000 2.119 114 A HA -0.040 4.280 4.320 0.000 0.000 0.217 114 A C 0.104 177.728 177.584 0.067 0.000 1.153 114 A CA 1.044 53.163 52.037 0.137 0.000 0.692 114 A CB -0.340 18.766 19.000 0.177 0.000 0.799 114 A HN 0.531 nan 8.150 nan 0.000 0.458 115 Q N -1.856 117.975 119.800 0.052 0.000 2.470 115 Q HA -0.150 4.190 4.340 0.000 0.000 0.294 115 Q C -1.269 174.737 176.000 0.011 0.000 1.356 115 Q CA 0.645 56.464 55.803 0.027 0.000 0.805 115 Q CB -1.747 27.006 28.738 0.025 0.000 1.157 115 Q HN 0.648 nan 8.270 nan 0.000 0.431 116 L N -1.020 120.202 121.223 -0.002 0.000 2.434 116 L HA 0.610 4.950 4.340 0.000 0.000 0.260 116 L C -2.428 174.390 176.870 -0.086 0.000 0.983 116 L CA -2.368 52.445 54.840 -0.044 0.000 0.820 116 L CB 2.151 44.186 42.059 -0.040 0.000 1.361 116 L HN -0.164 nan 8.230 nan 0.000 0.410 117 P HA 0.048 nan 4.420 nan 0.000 0.268 117 P C 0.414 177.578 177.300 -0.226 0.000 1.205 117 P CA -0.375 62.616 63.100 -0.182 0.000 0.771 117 P CB 0.751 32.216 31.700 -0.392 0.000 0.858 118 L N 4.558 125.693 121.223 -0.147 0.000 2.081 118 L HA -0.219 4.121 4.340 0.000 0.000 0.212 118 L C 2.053 178.991 176.870 0.115 0.000 1.080 118 L CA 1.969 56.754 54.840 -0.092 0.000 0.754 118 L CB -1.636 40.211 42.059 -0.352 0.000 0.893 118 L HN 0.469 nan 8.230 nan 0.000 0.433 119 Y N -1.889 118.689 120.300 0.462 0.000 2.384 119 Y HA -0.169 4.381 4.550 -0.000 0.000 0.289 119 Y C 2.148 178.134 175.900 0.143 0.000 1.152 119 Y CA 1.136 59.382 58.100 0.243 0.000 1.258 119 Y CB -1.164 37.372 38.460 0.128 0.000 0.979 119 Y HN 0.250 nan 8.280 nan 0.000 0.549 120 Q N 0.861 120.503 119.800 -0.263 0.000 2.123 120 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 120 Q C 2.301 178.321 176.000 0.032 0.000 0.966 120 Q CA 1.353 57.103 55.803 -0.087 0.000 0.845 120 Q CB -0.271 28.338 28.738 -0.214 0.000 0.907 120 Q HN 0.625 nan 8.270 nan 0.000 0.439 121 L N 0.047 121.289 121.223 0.032 0.000 2.313 121 L HA -0.041 4.299 4.340 0.000 0.000 0.214 121 L C 1.807 178.746 176.870 0.115 0.000 1.119 121 L CA 0.433 55.328 54.840 0.092 0.000 0.809 121 L CB -0.111 42.024 42.059 0.126 0.000 0.933 121 L HN 0.100 nan 8.230 nan 0.000 0.449 122 L N -0.967 120.322 121.223 0.109 0.000 2.628 122 L HA 0.269 4.609 4.340 0.000 0.000 0.229 122 L C 1.339 178.266 176.870 0.096 0.000 1.137 122 L CA 0.571 55.464 54.840 0.089 0.000 0.909 122 L CB 0.132 42.221 42.059 0.051 0.000 1.137 122 L HN 0.395 nan 8.230 nan 0.000 0.470 123 G N -1.473 107.400 108.800 0.121 0.000 3.211 123 G HA2 -0.126 3.834 3.960 0.000 0.000 0.202 123 G HA3 -0.126 3.834 3.960 0.000 0.000 0.202 123 G C 0.935 175.940 174.900 0.176 0.000 1.035 123 G CA -0.152 45.022 45.100 0.123 0.000 0.846 123 G HN 0.265 nan 8.290 nan 0.000 0.464 124 G N -0.279 108.658 108.800 0.229 0.000 2.212 124 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 124 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 124 G C 0.921 175.969 174.900 0.248 0.000 1.002 124 G CA 1.378 46.647 45.100 0.282 0.000 0.729 124 G HN 1.341 nan 8.290 nan 0.000 0.517 125 Y N 0.516 120.864 120.300 0.081 0.000 2.181 125 Y HA 0.173 4.723 4.550 0.000 0.000 0.288 125 Y C 1.454 177.352 175.900 -0.004 0.000 1.146 125 Y CA 2.060 60.180 58.100 0.033 0.000 1.164 125 Y CB 0.349 38.820 38.460 0.018 0.000 0.982 125 Y HN 0.369 nan 8.280 nan 0.000 0.515 126 D N -2.286 118.126 120.400 0.020 0.000 2.610 126 D HA 0.148 4.788 4.640 0.000 0.000 0.271 126 D C -0.831 175.240 176.300 -0.381 0.000 1.174 126 D CA -0.312 53.592 54.000 -0.160 0.000 0.949 126 D CB 0.963 41.701 40.800 -0.104 0.000 1.430 126 D HN 0.174 nan 8.370 nan 0.000 0.467 127 N N -0.146 118.251 118.700 -0.505 0.000 2.241 127 N HA 0.096 4.836 4.740 0.000 0.000 0.238 127 N C -0.579 174.610 175.510 -0.536 0.000 1.244 127 N CA -0.218 52.263 53.050 -0.948 0.000 0.880 127 N CB 0.461 38.479 38.487 -0.782 0.000 1.179 127 N HN 0.523 nan 8.380 nan 0.000 0.513 128 Q N -1.863 117.740 119.800 -0.329 0.000 2.630 128 Q HA 0.678 5.018 4.340 0.000 0.000 0.295 128 Q C -1.936 173.988 176.000 -0.128 0.000 0.944 128 Q CA -1.154 54.528 55.803 -0.201 0.000 0.766 128 Q CB 2.043 30.693 28.738 -0.146 0.000 1.471 128 Q HN -0.082 nan 8.270 nan 0.000 0.416 129 V N 0.883 120.749 119.914 -0.079 0.000 3.012 129 V HA 0.636 4.756 4.120 0.000 0.000 0.307 129 V C -1.810 174.282 176.094 -0.003 0.000 1.166 129 V CA -0.755 61.525 62.300 -0.033 0.000 0.974 129 V CB 2.171 33.981 31.823 -0.023 0.000 1.040 129 V HN 0.841 nan 8.190 nan 0.000 0.428 130 I N 4.754 125.334 120.570 0.016 0.000 2.354 130 I HA 0.494 4.664 4.170 0.000 0.000 0.292 130 I C 0.217 176.385 176.117 0.086 0.000 0.989 130 I CA -0.181 61.143 61.300 0.039 0.000 1.188 130 I CB 1.878 39.893 38.000 0.025 0.000 1.342 130 I HN 0.753 nan 8.210 nan 0.000 0.457 131 T N 3.586 118.233 114.554 0.155 0.000 2.940 131 T HA 0.393 4.743 4.350 0.000 0.000 0.288 131 T C -0.550 174.342 174.700 0.319 0.000 1.033 131 T CA -0.689 61.534 62.100 0.204 0.000 1.033 131 T CB 1.296 70.297 68.868 0.221 0.000 1.079 131 T HN 0.695 nan 8.240 nan 0.000 0.496 132 D N 1.616 122.151 120.400 0.225 0.000 2.511 132 D HA 0.511 5.151 4.640 0.000 0.000 0.276 132 D C -0.399 175.948 176.300 0.077 0.000 1.220 132 D CA -0.612 53.504 54.000 0.194 0.000 1.077 132 D CB 0.559 41.412 40.800 0.088 0.000 1.126 132 D HN 0.568 nan 8.370 nan 0.000 0.583 133 I N -1.174 119.284 120.570 -0.186 0.000 2.569 133 I HA 0.287 4.457 4.170 0.000 0.000 0.290 133 I C -1.136 174.871 176.117 -0.184 0.000 1.088 133 I CA -0.514 60.589 61.300 -0.329 0.000 1.047 133 I CB 1.985 39.391 38.000 -0.991 0.000 1.237 133 I HN 0.337 nan 8.210 nan 0.000 0.421 134 T N 7.606 122.095 114.554 -0.108 0.000 2.889 134 T HA 0.482 4.832 4.350 0.000 0.000 0.291 134 T C -0.245 174.474 174.700 0.030 0.000 0.995 134 T CA -0.322 61.774 62.100 -0.007 0.000 1.092 134 T CB 0.814 69.732 68.868 0.083 0.000 0.954 134 T HN 0.320 nan 8.240 nan 0.000 0.506 135 L N 2.860 124.139 121.223 0.093 0.000 2.280 135 L HA 0.512 4.852 4.340 0.000 0.000 0.287 135 L C 1.170 178.165 176.870 0.209 0.000 1.023 135 L CA -1.006 53.902 54.840 0.113 0.000 0.819 135 L CB 1.055 43.139 42.059 0.042 0.000 1.212 135 L HN 0.740 nan 8.230 nan 0.000 0.420 136 G N 3.377 112.384 108.800 0.344 0.000 2.594 136 G HA2 0.325 4.285 3.960 0.000 0.000 0.243 136 G HA3 0.325 4.285 3.960 0.000 0.000 0.243 136 G C 0.128 175.036 174.900 0.014 0.000 1.229 136 G CA -0.645 44.564 45.100 0.182 0.000 0.843 136 G HN 0.528 nan 8.290 nan 0.000 0.578 137 I N 1.480 121.991 120.570 -0.099 0.000 2.742 137 I HA 0.056 4.226 4.170 0.000 0.000 0.287 137 I C 0.281 176.379 176.117 -0.033 0.000 1.186 137 I CA 0.843 62.101 61.300 -0.070 0.000 1.417 137 I CB 0.216 38.150 38.000 -0.110 0.000 1.377 137 I HN 0.395 nan 8.210 nan 0.000 0.556 138 D N 4.829 125.222 120.400 -0.013 0.000 2.713 138 D HA 0.139 4.779 4.640 0.000 0.000 0.306 138 D C -0.918 175.381 176.300 -0.002 0.000 1.299 138 D CA -0.545 53.453 54.000 -0.003 0.000 0.823 138 D CB 1.581 42.388 40.800 0.011 0.000 1.353 138 D HN 0.246 nan 8.370 nan 0.000 0.447 139 E N 1.070 121.270 120.200 0.000 0.000 2.452 139 E HA 0.086 4.436 4.350 0.000 0.000 0.261 139 E C -1.630 174.970 176.600 -0.001 0.000 0.987 139 E CA -0.982 55.418 56.400 -0.001 0.000 0.926 139 E CB 0.618 30.318 29.700 0.001 0.000 0.934 139 E HN 0.177 nan 8.360 nan 0.000 0.452 140 P HA -0.271 nan 4.420 nan 0.000 0.216 140 P C 0.903 178.200 177.300 -0.004 0.000 1.167 140 P CA 2.191 65.287 63.100 -0.007 0.000 0.914 140 P CB 0.083 31.776 31.700 -0.012 0.000 0.793 141 N N -1.184 117.514 118.700 -0.002 0.000 2.223 141 N HA -0.127 4.613 4.740 0.000 0.000 0.185 141 N C 1.285 176.796 175.510 0.003 0.000 1.016 141 N CA 1.401 54.451 53.050 0.001 0.000 0.863 141 N CB -1.501 36.987 38.487 0.002 0.000 0.983 141 N HN 0.029 nan 8.380 nan 0.000 0.429 142 V N 0.621 120.537 119.914 0.004 0.000 2.323 142 V HA -0.115 4.005 4.120 0.000 0.000 0.244 142 V C 2.448 178.547 176.094 0.007 0.000 1.041 142 V CA 1.593 63.897 62.300 0.007 0.000 1.025 142 V CB -0.614 31.214 31.823 0.009 0.000 0.656 142 V HN 0.324 nan 8.190 nan 0.000 0.451 143 M N 0.165 119.769 119.600 0.007 0.000 2.117 143 M HA -0.166 4.314 4.480 0.000 0.000 0.262 143 M C 2.414 178.715 176.300 0.003 0.000 1.065 143 M CA 2.141 57.446 55.300 0.007 0.000 1.114 143 M CB -0.626 31.977 32.600 0.006 0.000 1.361 143 M HN 0.418 nan 8.290 nan 0.000 0.408 144 A N -0.207 122.613 122.820 -0.001 0.000 1.933 144 A HA -0.250 4.070 4.320 0.000 0.000 0.218 144 A C 2.010 179.594 177.584 -0.000 0.000 1.175 144 A CA 1.948 53.983 52.037 -0.003 0.000 0.628 144 A CB -0.802 18.196 19.000 -0.004 0.000 0.814 144 A HN 0.616 nan 8.150 nan 0.000 0.444 145 Q N -0.689 119.113 119.800 0.003 0.000 2.049 145 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 145 Q C 1.779 177.781 176.000 0.004 0.000 0.971 145 Q CA 1.292 57.098 55.803 0.004 0.000 0.833 145 Q CB -0.070 28.671 28.738 0.005 0.000 0.896 145 Q HN 0.388 nan 8.270 nan 0.000 0.434 146 K N 0.302 120.704 120.400 0.004 0.000 2.147 146 K HA -0.103 4.217 4.320 0.000 0.000 0.205 146 K C 1.914 178.512 176.600 -0.004 0.000 1.049 146 K CA 1.073 57.361 56.287 0.002 0.000 0.936 146 K CB -0.346 32.157 32.500 0.005 0.000 0.722 146 K HN 0.324 nan 8.250 nan 0.000 0.446 147 A N 0.914 123.732 122.820 -0.003 0.000 1.877 147 A HA -0.114 4.206 4.320 0.000 0.000 0.216 147 A C 2.456 180.045 177.584 0.008 0.000 1.186 147 A CA 1.542 53.577 52.037 -0.004 0.000 0.620 147 A CB -0.613 18.384 19.000 -0.004 0.000 0.822 147 A HN 0.062 nan 8.150 nan 0.000 0.443 148 V N 0.106 120.025 119.914 0.008 0.000 2.490 148 V HA -0.258 3.862 4.120 0.000 0.000 0.250 148 V C 2.356 178.462 176.094 0.020 0.000 1.061 148 V CA 2.208 64.516 62.300 0.014 0.000 1.064 148 V CB -0.862 30.966 31.823 0.009 0.000 0.670 148 V HN 0.625 nan 8.190 nan 0.000 0.461 149 E N -0.105 120.104 120.200 0.016 0.000 2.077 149 E HA -0.198 4.152 4.350 0.000 0.000 0.193 149 E C 2.288 178.911 176.600 0.038 0.000 0.989 149 E CA 1.011 57.422 56.400 0.019 0.000 0.800 149 E CB -0.051 29.654 29.700 0.009 0.000 0.746 149 E HN 0.434 nan 8.360 nan 0.000 0.452 150 K N 0.316 120.739 120.400 0.038 0.000 2.103 150 K HA -0.038 4.282 4.320 0.000 0.000 0.204 150 K C 2.161 178.885 176.600 0.207 0.000 1.052 150 K CA 0.552 56.895 56.287 0.093 0.000 0.945 150 K CB -0.517 31.948 32.500 -0.057 0.000 0.722 150 K HN 0.059 nan 8.250 nan 0.000 0.443 151 V N 1.943 121.929 119.914 0.121 0.000 2.490 151 V HA -0.195 3.925 4.120 0.000 0.000 0.250 151 V C 2.466 178.605 176.094 0.076 0.000 1.061 151 V CA 1.561 63.929 62.300 0.113 0.000 1.064 151 V CB -0.427 31.433 31.823 0.063 0.000 0.670 151 V HN 0.349 nan 8.190 nan 0.000 0.461 152 K N -0.031 120.403 120.400 0.057 0.000 2.217 152 K HA -0.039 4.281 4.320 0.000 0.000 0.202 152 K C 1.822 178.430 176.600 0.013 0.000 1.051 152 K CA 0.958 57.261 56.287 0.026 0.000 0.952 152 K CB -0.072 32.440 32.500 0.019 0.000 0.736 152 K HN 0.433 nan 8.250 nan 0.000 0.453 153 L N -0.429 120.824 121.223 0.050 0.000 2.610 153 L HA 0.069 4.409 4.340 0.000 0.000 0.232 153 L C 1.184 177.970 176.870 -0.141 0.000 1.149 153 L CA 0.687 55.527 54.840 0.000 0.000 0.872 153 L CB 0.040 42.175 42.059 0.125 0.000 0.992 153 L HN 0.552 nan 8.230 nan 0.000 0.447 154 G N -0.844 107.900 108.800 -0.093 0.000 2.179 154 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 154 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 154 G C 0.095 174.870 174.900 -0.208 0.000 0.990 154 G CA -0.659 44.337 45.100 -0.173 0.000 0.646 154 G HN 0.129 nan 8.290 nan 0.000 0.517 155 F N 1.739 121.668 119.950 -0.035 0.000 2.495 155 F HA 0.406 4.933 4.527 0.000 0.000 0.365 155 F C 1.150 176.949 175.800 -0.003 0.000 1.090 155 F CA 0.169 58.159 58.000 -0.016 0.000 1.235 155 F CB 0.881 39.872 39.000 -0.014 0.000 1.119 155 F HN -0.046 nan 8.300 nan 0.000 0.562 156 D N 1.238 121.740 120.400 0.169 0.000 2.433 156 D HA 0.080 4.720 4.640 0.000 0.000 0.211 156 D C -0.130 176.239 176.300 0.115 0.000 1.114 156 D CA 0.517 54.582 54.000 0.109 0.000 0.837 156 D CB 0.637 41.473 40.800 0.060 0.000 0.984 156 D HN 0.390 nan 8.370 nan 0.000 0.505 157 T N 1.062 115.711 114.554 0.159 0.000 2.928 157 T HA 0.476 4.826 4.350 0.000 0.000 0.296 157 T C -0.292 174.466 174.700 0.096 0.000 1.000 157 T CA -0.489 61.680 62.100 0.116 0.000 0.989 157 T CB 1.916 70.851 68.868 0.111 0.000 1.005 157 T HN -0.125 nan 8.240 nan 0.000 0.442 158 L N 2.823 124.077 121.223 0.052 0.000 2.341 158 L HA 0.590 4.930 4.340 0.000 0.000 0.278 158 L C 0.022 176.900 176.870 0.015 0.000 1.005 158 L CA -1.024 53.822 54.840 0.010 0.000 0.818 158 L CB 2.062 44.122 42.059 0.002 0.000 1.259 158 L HN 0.429 nan 8.230 nan 0.000 0.418 159 K N 4.231 124.634 120.400 0.004 0.000 2.253 159 K HA 0.541 4.861 4.320 0.000 0.000 0.277 159 K C -0.945 175.671 176.600 0.027 0.000 1.053 159 K CA -0.331 55.969 56.287 0.021 0.000 0.892 159 K CB 0.711 33.227 32.500 0.027 0.000 1.102 159 K HN 0.517 nan 8.250 nan 0.000 0.469 160 I N 5.257 125.842 120.570 0.024 0.000 2.312 160 I HA 0.205 4.375 4.170 0.000 0.000 0.290 160 I C 0.027 176.147 176.117 0.006 0.000 1.008 160 I CA -0.921 60.392 61.300 0.021 0.000 1.226 160 I CB 1.281 39.293 38.000 0.020 0.000 1.371 160 I HN 0.348 nan 8.210 nan 0.000 0.468 161 K N 6.533 126.933 120.400 0.001 0.000 2.339 161 K HA 0.447 4.767 4.320 0.000 0.000 0.286 161 K C -0.313 176.250 176.600 -0.061 0.000 1.050 161 K CA -0.169 56.086 56.287 -0.055 0.000 0.956 161 K CB 1.630 34.073 32.500 -0.096 0.000 0.990 161 K HN 0.535 nan 8.250 nan 0.000 0.475 162 V N -1.789 118.069 119.914 -0.094 0.000 3.141 162 V HA 0.944 5.064 4.120 0.000 0.000 0.312 162 V C 0.522 176.540 176.094 -0.126 0.000 1.157 162 V CA -0.374 61.900 62.300 -0.043 0.000 1.041 162 V CB 1.909 33.783 31.823 0.085 0.000 1.071 162 V HN 0.801 nan 8.190 nan 0.000 0.441 163 G N 0.172 108.961 108.800 -0.017 0.000 2.731 163 G HA2 -0.016 3.944 3.960 0.000 0.000 0.219 163 G HA3 -0.016 3.944 3.960 0.000 0.000 0.219 163 G C 0.375 175.285 174.900 0.017 0.000 0.989 163 G CA 0.655 45.713 45.100 -0.070 0.000 0.871 163 G HN 1.716 nan 8.290 nan 0.000 0.591 164 T N -1.804 112.790 114.554 0.066 0.000 3.069 164 T HA 0.566 4.916 4.350 0.000 0.000 0.252 164 T C 1.035 175.782 174.700 0.077 0.000 1.053 164 T CA 0.625 62.751 62.100 0.043 0.000 0.964 164 T CB 1.277 70.153 68.868 0.014 0.000 1.005 164 T HN 1.960 nan 8.240 nan 0.000 0.532 165 G N 1.508 110.400 108.800 0.153 0.000 2.312 165 G HA2 0.169 4.129 3.960 0.000 0.000 0.322 165 G HA3 0.169 4.129 3.960 0.000 0.000 0.322 165 G C 0.312 175.254 174.900 0.071 0.000 1.645 165 G CA -0.438 44.728 45.100 0.110 0.000 0.919 165 G HN 0.534 nan 8.290 nan 0.000 0.699 166 I N -1.023 119.510 120.570 -0.062 0.000 2.300 166 I HA -0.152 4.018 4.170 0.000 0.000 0.252 166 I C 1.928 177.969 176.117 -0.126 0.000 1.119 166 I CA 1.771 62.937 61.300 -0.224 0.000 1.384 166 I CB -0.147 37.634 38.000 -0.366 0.000 1.062 166 I HN 0.504 nan 8.210 nan 0.000 0.426 167 E N 1.770 121.927 120.200 -0.072 0.000 2.007 167 E HA -0.181 4.169 4.350 0.000 0.000 0.194 167 E C 2.434 179.012 176.600 -0.037 0.000 0.999 167 E CA 1.817 58.184 56.400 -0.055 0.000 0.811 167 E CB -0.306 29.373 29.700 -0.036 0.000 0.762 167 E HN 0.614 nan 8.360 nan 0.000 0.450 168 A N 1.800 124.613 122.820 -0.011 0.000 1.858 168 A HA -0.199 4.121 4.320 0.000 0.000 0.216 168 A C 1.856 179.446 177.584 0.010 0.000 1.190 168 A CA 1.961 53.998 52.037 -0.001 0.000 0.617 168 A CB -0.636 18.370 19.000 0.010 0.000 0.827 168 A HN 0.167 nan 8.150 nan 0.000 0.443 169 D N 0.161 120.592 120.400 0.053 0.000 2.172 169 D HA -0.179 4.461 4.640 0.000 0.000 0.196 169 D C 1.789 178.112 176.300 0.039 0.000 0.999 169 D CA 1.411 55.476 54.000 0.108 0.000 0.856 169 D CB -0.399 40.585 40.800 0.305 0.000 0.934 169 D HN 0.557 nan 8.370 nan 0.000 0.453 170 I N 0.821 121.370 120.570 -0.035 0.000 2.353 170 I HA -0.189 3.981 4.170 0.000 0.000 0.248 170 I C 2.464 178.505 176.117 -0.128 0.000 1.119 170 I CA 0.773 62.009 61.300 -0.107 0.000 1.417 170 I CB -0.128 37.788 38.000 -0.141 0.000 1.078 170 I HN -0.074 nan 8.210 nan 0.000 0.421 171 A N 0.948 123.718 122.820 -0.083 0.000 1.898 171 A HA -0.173 4.147 4.320 0.000 0.000 0.216 171 A C 2.382 179.927 177.584 -0.065 0.000 1.181 171 A CA 1.235 53.228 52.037 -0.074 0.000 0.620 171 A CB -0.484 18.490 19.000 -0.043 0.000 0.819 171 A HN 0.284 nan 8.150 nan 0.000 0.442 172 R N -0.584 119.891 120.500 -0.041 0.000 2.080 172 R HA -0.116 4.224 4.340 0.000 0.000 0.236 172 R C 2.059 178.333 176.300 -0.042 0.000 1.137 172 R CA 1.651 57.735 56.100 -0.026 0.000 0.943 172 R CB -0.731 29.567 30.300 -0.003 0.000 0.846 172 R HN 0.392 nan 8.270 nan 0.000 0.431 173 V N 1.556 121.434 119.914 -0.061 0.000 2.295 173 V HA -0.261 3.859 4.120 0.000 0.000 0.246 173 V C 2.181 178.190 176.094 -0.141 0.000 1.049 173 V CA 1.767 64.019 62.300 -0.081 0.000 1.024 173 V CB -0.443 31.330 31.823 -0.084 0.000 0.648 173 V HN 0.314 nan 8.190 nan 0.000 0.447 174 K N 0.330 120.578 120.400 -0.254 0.000 2.032 174 K HA -0.191 4.129 4.320 0.000 0.000 0.209 174 K C 2.348 178.920 176.600 -0.047 0.000 1.048 174 K CA 1.661 57.784 56.287 -0.272 0.000 0.927 174 K CB -0.534 31.790 32.500 -0.292 0.000 0.712 174 K HN 0.470 nan 8.250 nan 0.000 0.441 175 A N 1.507 124.300 122.820 -0.046 0.000 1.883 175 A HA -0.195 4.125 4.320 0.000 0.000 0.217 175 A C 2.166 179.742 177.584 -0.014 0.000 1.186 175 A CA 1.547 53.576 52.037 -0.014 0.000 0.624 175 A CB -0.728 18.262 19.000 -0.016 0.000 0.822 175 A HN 0.209 nan 8.150 nan 0.000 0.444 176 I N -1.060 119.496 120.570 -0.023 0.000 2.127 176 I HA -0.289 3.881 4.170 0.000 0.000 0.241 176 I C 2.704 178.797 176.117 -0.040 0.000 1.075 176 I CA 1.897 63.183 61.300 -0.024 0.000 1.334 176 I CB -0.337 37.651 38.000 -0.020 0.000 1.040 176 I HN 0.329 nan 8.210 nan 0.000 0.405 177 R N 1.514 121.987 120.500 -0.045 0.000 2.083 177 R HA -0.250 4.090 4.340 0.000 0.000 0.237 177 R C 2.113 178.322 176.300 -0.150 0.000 1.137 177 R CA 2.134 58.160 56.100 -0.123 0.000 0.951 177 R CB -0.681 29.584 30.300 -0.059 0.000 0.851 177 R HN 0.465 nan 8.270 nan 0.000 0.434 178 E N -0.735 119.438 120.200 -0.045 0.000 2.110 178 E HA -0.164 4.186 4.350 0.000 0.000 0.193 178 E C 1.464 178.050 176.600 -0.024 0.000 0.988 178 E CA 1.264 57.654 56.400 -0.018 0.000 0.804 178 E CB -0.210 29.513 29.700 0.039 0.000 0.745 178 E HN 0.477 nan 8.360 nan 0.000 0.458 179 A N 0.350 123.155 122.820 -0.024 0.000 2.167 179 A HA -0.010 4.310 4.320 0.000 0.000 0.214 179 A C 1.896 179.469 177.584 -0.019 0.000 1.151 179 A CA 1.194 53.222 52.037 -0.015 0.000 0.735 179 A CB 0.101 19.096 19.000 -0.009 0.000 0.802 179 A HN 0.341 nan 8.150 nan 0.000 0.467 180 V N -5.735 114.154 119.914 -0.042 0.000 3.411 180 V HA 0.586 4.706 4.120 0.000 0.000 0.287 180 V C 0.797 176.864 176.094 -0.044 0.000 1.543 180 V CA 0.386 62.667 62.300 -0.032 0.000 1.028 180 V CB -0.743 31.066 31.823 -0.022 0.000 0.840 180 V HN 1.678 nan 8.190 nan 0.000 0.435 181 G N 0.717 109.458 108.800 -0.099 0.000 2.756 181 G HA2 -0.191 3.769 3.960 0.000 0.000 0.678 181 G HA3 -0.191 3.769 3.960 0.000 0.000 0.678 181 G C -0.476 174.318 174.900 -0.177 0.000 1.349 181 G CA -0.019 45.026 45.100 -0.090 0.000 0.847 181 G HN 0.349 nan 8.290 nan 0.000 0.548 182 F N 0.339 120.301 119.950 0.021 0.000 2.773 182 F HA 0.232 4.759 4.527 -0.000 0.000 0.304 182 F C 1.960 177.773 175.800 0.022 0.000 1.129 182 F CA 0.874 58.886 58.000 0.020 0.000 1.378 182 F CB 0.381 39.383 39.000 0.002 0.000 1.095 182 F HN 0.426 nan 8.300 nan 0.000 0.565 183 D N -0.224 120.259 120.400 0.137 0.000 2.289 183 D HA 0.007 4.647 4.640 0.000 0.000 0.207 183 D C 0.571 176.915 176.300 0.073 0.000 0.966 183 D CA 0.727 54.786 54.000 0.098 0.000 0.868 183 D CB 0.372 41.214 40.800 0.070 0.000 0.943 183 D HN -0.031 nan 8.370 nan 0.000 0.514 184 I N 1.686 122.289 120.570 0.054 0.000 2.342 184 I HA 0.137 4.307 4.170 0.000 0.000 0.291 184 I C 0.490 176.639 176.117 0.053 0.000 1.010 184 I CA -0.604 60.724 61.300 0.047 0.000 1.308 184 I CB 0.926 38.943 38.000 0.028 0.000 1.400 184 I HN -0.179 nan 8.210 nan 0.000 0.488 185 K N 6.842 127.280 120.400 0.064 0.000 2.276 185 K HA 0.483 4.803 4.320 0.000 0.000 0.283 185 K C -0.770 175.865 176.600 0.058 0.000 1.044 185 K CA -0.399 55.928 56.287 0.068 0.000 0.944 185 K CB 1.047 33.588 32.500 0.069 0.000 1.012 185 K HN 0.435 nan 8.250 nan 0.000 0.472 186 L N 4.748 126.006 121.223 0.058 0.000 2.333 186 L HA 0.463 4.803 4.340 0.000 0.000 0.280 186 L C -0.014 176.890 176.870 0.057 0.000 1.004 186 L CA -0.884 53.986 54.840 0.050 0.000 0.820 186 L CB 1.332 43.416 42.059 0.041 0.000 1.247 186 L HN 0.569 nan 8.230 nan 0.000 0.416 187 R N 3.931 124.460 120.500 0.048 0.000 2.494 187 R HA 0.781 5.121 4.340 0.000 0.000 0.305 187 R C -1.371 174.952 176.300 0.039 0.000 0.959 187 R CA -0.837 55.291 56.100 0.047 0.000 0.864 187 R CB 1.507 31.833 30.300 0.042 0.000 1.159 187 R HN 0.471 nan 8.270 nan 0.000 0.446 188 L N 1.661 122.909 121.223 0.042 0.000 2.360 188 L HA 0.483 4.823 4.340 0.000 0.000 0.271 188 L C -0.390 176.466 176.870 -0.022 0.000 1.057 188 L CA -0.910 53.946 54.840 0.027 0.000 0.803 188 L CB 1.370 43.474 42.059 0.075 0.000 1.207 188 L HN 0.671 nan 8.230 nan 0.000 0.445 189 D N 0.653 121.011 120.400 -0.070 0.000 2.686 189 D HA 0.448 5.088 4.640 0.000 0.000 0.249 189 D C -0.094 176.060 176.300 -0.244 0.000 1.260 189 D CA -0.388 53.538 54.000 -0.125 0.000 0.910 189 D CB 2.277 43.037 40.800 -0.068 0.000 1.323 189 D HN 0.571 nan 8.370 nan 0.000 0.561 190 A N 3.451 126.031 122.820 -0.400 0.000 2.308 190 A HA 0.169 4.489 4.320 0.000 0.000 0.217 190 A C 0.738 178.058 177.584 -0.440 0.000 1.216 190 A CA -0.151 51.507 52.037 -0.632 0.000 0.864 190 A CB -0.677 17.536 19.000 -1.312 0.000 0.902 190 A HN 0.793 nan 8.150 nan 0.000 0.499 191 N N 0.658 119.189 118.700 -0.282 0.000 2.689 191 N HA -0.276 4.464 4.740 0.000 0.000 0.263 191 N C -0.169 175.217 175.510 -0.208 0.000 0.987 191 N CA 0.676 53.604 53.050 -0.203 0.000 0.782 191 N CB -1.055 37.309 38.487 -0.205 0.000 0.903 191 N HN 0.681 nan 8.380 nan 0.000 0.547 192 Q N -4.070 115.608 119.800 -0.204 0.000 2.406 192 Q HA -0.342 3.998 4.340 0.000 0.000 0.236 192 Q C 1.239 177.142 176.000 -0.161 0.000 0.799 192 Q CA 0.921 56.635 55.803 -0.149 0.000 1.286 192 Q CB -1.589 27.100 28.738 -0.082 0.000 1.615 192 Q HN 0.728 nan 8.270 nan 0.000 0.621 193 A N -0.467 122.178 122.820 -0.291 0.000 2.067 193 A HA -0.063 4.257 4.320 0.000 0.000 0.219 193 A C 0.372 177.966 177.584 0.017 0.000 1.158 193 A CA 0.786 52.697 52.037 -0.211 0.000 0.661 193 A CB 0.006 18.821 19.000 -0.308 0.000 0.801 193 A HN 0.422 nan 8.150 nan 0.000 0.452 194 W N 0.146 121.439 121.300 -0.011 0.000 2.578 194 W HA 0.494 5.154 4.660 -0.000 0.000 0.346 194 W C 0.466 176.989 176.519 0.007 0.000 1.075 194 W CA -0.744 56.599 57.345 -0.002 0.000 1.233 194 W CB -0.076 29.387 29.460 0.004 0.000 1.358 194 W HN 0.146 nan 8.180 nan 0.000 0.574 195 T N -1.246 113.456 114.554 0.245 0.000 2.813 195 T HA 0.173 4.523 4.350 0.000 0.000 0.297 195 T C -1.764 173.040 174.700 0.173 0.000 1.036 195 T CA -1.082 61.102 62.100 0.141 0.000 1.044 195 T CB 1.466 70.381 68.868 0.079 0.000 0.993 195 T HN 0.023 nan 8.240 nan 0.000 0.535 196 P HA -0.040 nan 4.420 nan 0.000 0.215 196 P C 1.535 178.993 177.300 0.264 0.000 1.157 196 P CA 1.219 64.453 63.100 0.223 0.000 0.868 196 P CB 0.083 31.885 31.700 0.171 0.000 0.788 197 K N -0.724 119.782 120.400 0.175 0.000 2.057 197 K HA -0.145 4.175 4.320 0.000 0.000 0.207 197 K C 1.664 178.303 176.600 0.065 0.000 1.049 197 K CA 1.500 57.884 56.287 0.162 0.000 0.931 197 K CB -0.561 31.986 32.500 0.078 0.000 0.714 197 K HN 0.089 nan 8.250 nan 0.000 0.440 198 D N 0.537 120.950 120.400 0.023 0.000 2.144 198 D HA -0.099 4.541 4.640 0.000 0.000 0.200 198 D C 1.730 177.913 176.300 -0.195 0.000 0.978 198 D CA 1.054 54.993 54.000 -0.102 0.000 0.833 198 D CB -0.107 40.628 40.800 -0.108 0.000 0.961 198 D HN 0.187 nan 8.370 nan 0.000 0.470 199 A N 0.364 123.195 122.820 0.018 0.000 1.851 199 A HA -0.176 4.144 4.320 0.000 0.000 0.216 199 A C 2.501 180.084 177.584 -0.000 0.000 1.195 199 A CA 1.575 53.690 52.037 0.130 0.000 0.622 199 A CB -0.933 18.279 19.000 0.353 0.000 0.831 199 A HN 0.144 nan 8.150 nan 0.000 0.444 200 V N 0.520 120.453 119.914 0.033 0.000 2.332 200 V HA -0.299 3.821 4.120 0.000 0.000 0.248 200 V C 2.580 178.639 176.094 -0.060 0.000 1.055 200 V CA 2.474 64.764 62.300 -0.017 0.000 1.038 200 V CB -0.715 31.093 31.823 -0.025 0.000 0.651 200 V HN 0.706 nan 8.190 nan 0.000 0.450 201 K N 0.222 120.571 120.400 -0.085 0.000 2.026 201 K HA -0.189 4.131 4.320 0.000 0.000 0.208 201 K C 2.196 178.691 176.600 -0.176 0.000 1.048 201 K CA 1.655 57.874 56.287 -0.113 0.000 0.929 201 K CB -0.310 32.119 32.500 -0.119 0.000 0.713 201 K HN 0.423 nan 8.250 nan 0.000 0.439 202 A N 1.449 124.077 122.820 -0.319 0.000 1.873 202 A HA -0.105 4.215 4.320 0.000 0.000 0.215 202 A C 2.092 179.549 177.584 -0.211 0.000 1.186 202 A CA 1.433 53.227 52.037 -0.406 0.000 0.616 202 A CB -0.582 17.852 19.000 -0.944 0.000 0.823 202 A HN 0.357 nan 8.150 nan 0.000 0.442 203 I N -0.344 120.146 120.570 -0.132 0.000 2.423 203 I HA -0.313 3.857 4.170 0.000 0.000 0.254 203 I C 2.658 178.777 176.117 0.003 0.000 1.151 203 I CA 1.383 62.680 61.300 -0.004 0.000 1.421 203 I CB -0.348 37.681 38.000 0.049 0.000 1.079 203 I HN 0.476 nan 8.210 nan 0.000 0.431 204 Q N 0.368 120.153 119.800 -0.024 0.000 2.212 204 Q HA -0.022 4.318 4.340 0.000 0.000 0.199 204 Q C 2.471 178.480 176.000 0.015 0.000 0.950 204 Q CA 1.203 57.004 55.803 -0.002 0.000 0.863 204 Q CB -0.123 28.605 28.738 -0.017 0.000 0.944 204 Q HN 0.542 nan 8.270 nan 0.000 0.465 205 A N 0.465 123.274 122.820 -0.017 0.000 2.067 205 A HA -0.103 4.217 4.320 0.000 0.000 0.219 205 A C 1.610 179.226 177.584 0.054 0.000 1.158 205 A CA 1.028 53.064 52.037 -0.003 0.000 0.661 205 A CB -0.045 18.915 19.000 -0.067 0.000 0.801 205 A HN 0.207 nan 8.150 nan 0.000 0.452 206 L N -1.024 120.231 121.223 0.053 0.000 2.607 206 L HA 0.291 4.631 4.340 0.000 0.000 0.228 206 L C 2.444 179.494 176.870 0.300 0.000 1.123 206 L CA 0.756 55.682 54.840 0.143 0.000 0.890 206 L CB -0.614 41.469 42.059 0.039 0.000 1.103 206 L HN 0.320 nan 8.230 nan 0.000 0.468 207 A N -0.318 122.616 122.820 0.190 0.000 1.958 207 A HA -0.235 4.085 4.320 0.000 0.000 0.221 207 A C 1.680 179.350 177.584 0.144 0.000 1.178 207 A CA 2.109 54.231 52.037 0.140 0.000 0.642 207 A CB -0.382 18.666 19.000 0.079 0.000 0.816 207 A HN 0.397 nan 8.150 nan 0.000 0.453 208 D N -2.225 118.269 120.400 0.156 0.000 2.325 208 D HA 0.118 4.758 4.640 0.000 0.000 0.225 208 D C 0.060 176.279 176.300 -0.136 0.000 1.096 208 D CA 0.317 54.298 54.000 -0.030 0.000 0.844 208 D CB -0.082 40.636 40.800 -0.136 0.000 0.925 208 D HN 0.680 nan 8.370 nan 0.000 0.513 209 Y N 0.484 120.901 120.300 0.195 0.000 2.507 209 Y HA 0.099 4.649 4.550 -0.000 0.000 0.254 209 Y C 0.687 176.754 175.900 0.278 0.000 1.171 209 Y CA -0.316 57.932 58.100 0.247 0.000 1.238 209 Y CB 0.306 38.821 38.460 0.091 0.000 1.148 209 Y HN -0.106 nan 8.280 nan 0.000 0.525 210 Q N 1.596 121.594 119.800 0.329 0.000 2.455 210 Q HA -0.181 4.159 4.340 0.000 0.000 0.343 210 Q C -1.327 174.790 176.000 0.195 0.000 1.458 210 Q CA -0.197 55.759 55.803 0.256 0.000 0.923 210 Q CB -0.958 28.008 28.738 0.380 0.000 1.149 210 Q HN 0.259 nan 8.270 nan 0.000 0.357 211 I N 2.545 123.212 120.570 0.163 0.000 2.352 211 I HA 0.019 4.189 4.170 0.000 0.000 0.290 211 I C 1.619 177.796 176.117 0.100 0.000 1.036 211 I CA 0.476 61.853 61.300 0.128 0.000 1.336 211 I CB 1.091 39.166 38.000 0.125 0.000 1.407 211 I HN 0.599 nan 8.210 nan 0.000 0.497 212 E N 6.653 126.905 120.200 0.087 0.000 2.047 212 E HA -0.119 4.231 4.350 0.000 0.000 0.191 212 E C -0.310 176.328 176.600 0.062 0.000 0.987 212 E CA 1.191 57.633 56.400 0.071 0.000 0.799 212 E CB 0.417 30.155 29.700 0.065 0.000 0.752 212 E HN 0.590 nan 8.360 nan 0.000 0.449 213 L N -3.730 117.531 121.223 0.063 0.000 2.869 213 L HA 0.490 4.830 4.340 0.000 0.000 0.265 213 L C -1.438 175.468 176.870 0.060 0.000 1.011 213 L CA -1.105 53.769 54.840 0.057 0.000 0.913 213 L CB 1.814 43.900 42.059 0.044 0.000 1.490 213 L HN -0.311 nan 8.230 nan 0.000 0.410 214 V N 0.691 120.640 119.914 0.059 0.000 2.443 214 V HA 0.512 4.632 4.120 0.000 0.000 0.293 214 V C -0.407 175.699 176.094 0.021 0.000 1.021 214 V CA -0.292 62.043 62.300 0.057 0.000 0.848 214 V CB 1.405 33.298 31.823 0.118 0.000 0.998 214 V HN 0.872 nan 8.190 nan 0.000 0.424 215 E N 3.324 123.514 120.200 -0.016 0.000 2.200 215 E HA 0.327 4.677 4.350 0.000 0.000 0.283 215 E C -0.102 176.454 176.600 -0.072 0.000 1.015 215 E CA -0.609 55.774 56.400 -0.029 0.000 0.819 215 E CB 0.713 30.397 29.700 -0.026 0.000 1.081 215 E HN 0.633 nan 8.360 nan 0.000 0.397 216 Q N 3.867 123.643 119.800 -0.040 0.000 2.423 216 Q HA -0.169 4.171 4.340 0.000 0.000 0.368 216 Q C -2.011 173.917 176.000 -0.120 0.000 1.371 216 Q CA 0.607 56.379 55.803 -0.051 0.000 1.106 216 Q CB -0.193 28.520 28.738 -0.042 0.000 1.263 216 Q HN 0.485 nan 8.270 nan 0.000 0.325 217 P HA -0.079 nan 4.420 nan 0.000 0.221 217 P C 0.437 177.707 177.300 -0.050 0.000 1.150 217 P CA 1.472 64.505 63.100 -0.110 0.000 0.800 217 P CB 0.152 31.937 31.700 0.141 0.000 0.787 218 V N -4.580 115.337 119.914 0.006 0.000 3.158 218 V HA 0.543 4.663 4.120 0.000 0.000 0.315 218 V C 0.005 176.097 176.094 -0.003 0.000 1.148 218 V CA -1.685 60.633 62.300 0.029 0.000 1.042 218 V CB 1.263 33.131 31.823 0.075 0.000 1.101 218 V HN -0.330 nan 8.190 nan 0.000 0.448 219 K N 1.349 121.751 120.400 0.003 0.000 2.561 219 K HA 0.020 4.340 4.320 0.000 0.000 0.280 219 K C 1.307 177.903 176.600 -0.006 0.000 0.975 219 K CA 0.573 56.855 56.287 -0.008 0.000 1.024 219 K CB 0.210 32.706 32.500 -0.006 0.000 0.883 219 K HN 0.856 nan 8.250 nan 0.000 0.496 220 R N 2.853 123.348 120.500 -0.008 0.000 2.119 220 R HA -0.202 4.138 4.340 0.000 0.000 0.246 220 R C 1.213 177.493 176.300 -0.034 0.000 1.146 220 R CA 1.608 57.703 56.100 -0.010 0.000 0.962 220 R CB 0.163 30.456 30.300 -0.011 0.000 0.863 220 R HN 0.407 nan 8.270 nan 0.000 0.442 221 R N 0.232 120.706 120.500 -0.043 0.000 2.275 221 R HA -0.011 4.329 4.340 0.000 0.000 0.199 221 R C 0.362 176.645 176.300 -0.029 0.000 0.989 221 R CA 0.326 56.395 56.100 -0.051 0.000 1.016 221 R CB -0.456 29.809 30.300 -0.058 0.000 0.918 221 R HN 0.187 nan 8.270 nan 0.000 0.473 222 D N 1.859 122.251 120.400 -0.014 0.000 2.671 222 D HA 0.045 4.685 4.640 0.000 0.000 0.228 222 D C 1.263 177.569 176.300 0.011 0.000 1.102 222 D CA -0.022 53.977 54.000 -0.002 0.000 1.044 222 D CB -0.118 40.686 40.800 0.007 0.000 1.113 222 D HN 0.067 nan 8.370 nan 0.000 0.480 223 L N 0.779 122.005 121.223 0.005 0.000 2.083 223 L HA -0.148 4.192 4.340 0.000 0.000 0.209 223 L C 2.091 178.980 176.870 0.033 0.000 1.083 223 L CA 1.007 55.857 54.840 0.016 0.000 0.752 223 L CB -0.207 41.855 42.059 0.006 0.000 0.899 223 L HN 0.317 nan 8.230 nan 0.000 0.433 224 E N 0.158 120.373 120.200 0.026 0.000 2.072 224 E HA -0.150 4.200 4.350 0.000 0.000 0.191 224 E C 2.241 178.884 176.600 0.071 0.000 0.985 224 E CA 1.078 57.501 56.400 0.038 0.000 0.801 224 E CB -0.272 29.433 29.700 0.009 0.000 0.750 224 E HN 0.556 nan 8.360 nan 0.000 0.452 225 G N 1.453 110.286 108.800 0.054 0.000 2.422 225 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 225 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 225 G C 1.550 176.546 174.900 0.161 0.000 1.140 225 G CA 0.339 45.494 45.100 0.092 0.000 0.775 225 G HN 0.105 nan 8.290 nan 0.000 0.545 226 L N 0.779 122.066 121.223 0.107 0.000 2.023 226 L HA 0.166 4.506 4.340 0.000 0.000 0.205 226 L C 2.618 179.549 176.870 0.101 0.000 1.073 226 L CA 2.323 57.221 54.840 0.096 0.000 0.745 226 L CB -0.661 41.434 42.059 0.060 0.000 0.900 226 L HN 0.230 nan 8.230 nan 0.000 0.435 227 K N -1.793 118.665 120.400 0.095 0.000 2.097 227 K HA -0.281 4.039 4.320 0.000 0.000 0.206 227 K C 2.297 178.963 176.600 0.110 0.000 1.049 227 K CA 1.782 58.119 56.287 0.083 0.000 0.933 227 K CB -0.467 32.077 32.500 0.073 0.000 0.717 227 K HN 0.434 nan 8.250 nan 0.000 0.442 228 Y N 1.055 121.369 120.300 0.023 0.000 2.128 228 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 228 Y C 1.795 177.714 175.900 0.031 0.000 1.154 228 Y CA 1.600 59.714 58.100 0.024 0.000 1.149 228 Y CB -0.359 38.114 38.460 0.023 0.000 0.976 228 Y HN -0.151 nan 8.280 nan 0.000 0.505 229 V N -0.343 119.597 119.914 0.042 0.000 2.295 229 V HA -0.334 3.786 4.120 0.000 0.000 0.246 229 V C 2.304 178.354 176.094 -0.072 0.000 1.049 229 V CA 2.458 64.730 62.300 -0.047 0.000 1.024 229 V CB -1.230 30.649 31.823 0.093 0.000 0.648 229 V HN 0.485 nan 8.190 nan 0.000 0.447 230 T N 0.639 115.185 114.554 -0.014 0.000 2.720 230 T HA -0.166 4.184 4.350 0.000 0.000 0.268 230 T C 1.855 176.530 174.700 -0.041 0.000 1.037 230 T CA 1.949 64.043 62.100 -0.011 0.000 1.144 230 T CB -0.328 68.549 68.868 0.014 0.000 0.864 230 T HN 0.714 nan 8.240 nan 0.000 0.444 231 S N 0.278 115.939 115.700 -0.065 0.000 2.593 231 S HA 0.125 4.595 4.470 0.000 0.000 0.217 231 S C 1.564 176.085 174.600 -0.132 0.000 0.966 231 S CA -0.037 58.120 58.200 -0.071 0.000 0.914 231 S CB 0.023 63.202 63.200 -0.036 0.000 0.776 231 S HN 0.261 nan 8.310 nan 0.000 0.523 232 Q N 0.819 120.493 119.800 -0.209 0.000 2.246 232 Q HA 0.324 4.664 4.340 0.000 0.000 0.222 232 Q C 0.398 176.314 176.000 -0.140 0.000 0.851 232 Q CA 0.260 55.916 55.803 -0.245 0.000 0.945 232 Q CB 1.438 29.874 28.738 -0.504 0.000 1.122 232 Q HN 0.664 nan 8.270 nan 0.000 0.508 233 V N -2.121 117.738 119.914 -0.091 0.000 2.962 233 V HA 0.483 4.603 4.120 0.000 0.000 0.313 233 V C 0.545 176.626 176.094 -0.020 0.000 1.099 233 V CA -0.928 61.346 62.300 -0.044 0.000 0.971 233 V CB 2.085 33.895 31.823 -0.022 0.000 1.028 233 V HN -0.013 nan 8.190 nan 0.000 0.430 234 N N 1.036 119.732 118.700 -0.006 0.000 2.463 234 N HA -0.017 4.723 4.740 0.000 0.000 0.181 234 N C 0.515 176.034 175.510 0.015 0.000 1.078 234 N CA 0.499 53.551 53.050 0.003 0.000 0.902 234 N CB 0.255 38.745 38.487 0.005 0.000 0.970 234 N HN 0.868 nan 8.380 nan 0.000 0.451 235 T N 1.071 115.639 114.554 0.024 0.000 2.916 235 T HA 0.042 4.392 4.350 0.000 0.000 0.303 235 T C 0.020 174.741 174.700 0.036 0.000 1.025 235 T CA 0.172 62.295 62.100 0.039 0.000 1.142 235 T CB 1.081 69.983 68.868 0.056 0.000 0.947 235 T HN 0.018 nan 8.240 nan 0.000 0.544 236 T N 5.058 119.634 114.554 0.038 0.000 2.902 236 T HA 0.169 4.519 4.350 0.000 0.000 0.301 236 T C 0.301 175.024 174.700 0.039 0.000 1.012 236 T CA -0.212 61.908 62.100 0.034 0.000 1.151 236 T CB -0.052 68.837 68.868 0.034 0.000 0.946 236 T HN 0.266 nan 8.240 nan 0.000 0.542 237 I N 3.911 124.501 120.570 0.034 0.000 2.404 237 I HA 0.420 4.590 4.170 0.000 0.000 0.293 237 I C 0.056 176.191 176.117 0.031 0.000 0.992 237 I CA -0.756 60.566 61.300 0.037 0.000 1.149 237 I CB 1.486 39.509 38.000 0.038 0.000 1.315 237 I HN 0.639 nan 8.210 nan 0.000 0.446 238 M N 5.133 124.750 119.600 0.028 0.000 2.383 238 M HA 0.719 5.199 4.480 0.000 0.000 0.325 238 M C -0.809 175.506 176.300 0.024 0.000 1.092 238 M CA -0.544 54.770 55.300 0.024 0.000 0.961 238 M CB 2.071 34.684 32.600 0.021 0.000 1.672 238 M HN 0.691 nan 8.290 nan 0.000 0.438 239 A N 2.872 125.710 122.820 0.030 0.000 2.306 239 A HA 0.480 4.800 4.320 0.000 0.000 0.314 239 A C -0.533 177.078 177.584 0.046 0.000 1.164 239 A CA -0.429 51.630 52.037 0.038 0.000 0.822 239 A CB 0.907 19.933 19.000 0.044 0.000 1.130 239 A HN 0.954 nan 8.150 nan 0.000 0.496 240 D N 0.414 120.847 120.400 0.056 0.000 3.054 240 D HA 0.029 4.669 4.640 0.000 0.000 0.209 240 D C 1.262 177.645 176.300 0.137 0.000 1.527 240 D CA 0.497 54.538 54.000 0.069 0.000 1.427 240 D CB -0.241 40.584 40.800 0.041 0.000 1.059 240 D HN 0.436 nan 8.370 nan 0.000 0.243 241 E N 0.203 120.494 120.200 0.151 0.000 2.209 241 E HA -0.021 4.329 4.350 0.000 0.000 0.196 241 E C 1.876 178.635 176.600 0.265 0.000 0.993 241 E CA 0.968 57.542 56.400 0.290 0.000 0.819 241 E CB -0.100 29.724 29.700 0.208 0.000 0.745 241 E HN 0.053 nan 8.360 nan 0.000 0.477 242 S N -0.692 115.087 115.700 0.132 0.000 2.555 242 S HA -0.026 4.444 4.470 0.000 0.000 0.230 242 S C 0.351 175.005 174.600 0.090 0.000 0.978 242 S CA 0.212 58.450 58.200 0.064 0.000 0.934 242 S CB -0.052 63.171 63.200 0.039 0.000 0.766 242 S HN 0.315 nan 8.310 nan 0.000 0.533 243 C N 1.234 120.651 119.300 0.195 0.000 2.547 243 C HA 0.540 5.000 4.460 0.000 0.000 0.327 243 C C 0.613 175.826 174.990 0.373 0.000 1.076 243 C CA -0.917 58.224 59.018 0.206 0.000 1.390 243 C CB -1.404 26.409 27.740 0.121 0.000 1.918 243 C HN 0.383 nan 8.230 nan 0.000 0.438 244 F N 2.328 122.313 119.950 0.059 0.000 2.243 244 F HA 0.209 4.736 4.527 0.000 0.000 0.287 244 F C 1.400 177.248 175.800 0.081 0.000 1.067 244 F CA 1.044 59.099 58.000 0.091 0.000 1.304 244 F CB -0.140 38.948 39.000 0.146 0.000 1.087 244 F HN 0.650 nan 8.300 nan 0.000 0.513 245 D N -1.961 118.608 120.400 0.282 0.000 2.758 245 D HA 0.480 5.120 4.640 0.000 0.000 0.279 245 D C 1.032 177.389 176.300 0.096 0.000 1.111 245 D CA -0.120 53.977 54.000 0.162 0.000 1.109 245 D CB 0.263 41.168 40.800 0.175 0.000 1.428 245 D HN -0.010 nan 8.370 nan 0.000 0.586 246 A N -0.556 122.298 122.820 0.057 0.000 1.908 246 A HA -0.262 4.058 4.320 0.000 0.000 0.218 246 A C 2.005 179.608 177.584 0.031 0.000 1.181 246 A CA 2.062 54.115 52.037 0.027 0.000 0.627 246 A CB -1.114 17.886 19.000 -0.000 0.000 0.818 246 A HN 0.618 nan 8.150 nan 0.000 0.445 247 Q N -0.604 119.221 119.800 0.041 0.000 2.124 247 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 247 Q C 1.522 177.539 176.000 0.029 0.000 0.977 247 Q CA 1.433 57.254 55.803 0.032 0.000 0.850 247 Q CB -0.205 28.553 28.738 0.034 0.000 0.901 247 Q HN 0.610 nan 8.270 nan 0.000 0.429 248 D N 0.423 120.849 120.400 0.044 0.000 2.097 248 D HA -0.124 4.516 4.640 0.000 0.000 0.195 248 D C 1.820 178.141 176.300 0.034 0.000 0.989 248 D CA 1.344 55.365 54.000 0.035 0.000 0.827 248 D CB -0.233 40.604 40.800 0.061 0.000 0.966 248 D HN 0.252 nan 8.370 nan 0.000 0.456 249 A N 0.899 123.744 122.820 0.042 0.000 1.908 249 A HA -0.168 4.152 4.320 0.000 0.000 0.218 249 A C 2.165 179.760 177.584 0.019 0.000 1.181 249 A CA 1.108 53.163 52.037 0.031 0.000 0.627 249 A CB -0.758 18.258 19.000 0.027 0.000 0.818 249 A HN 0.239 nan 8.150 nan 0.000 0.445 250 L N 0.184 121.416 121.223 0.016 0.000 2.083 250 L HA -0.153 4.187 4.340 0.000 0.000 0.209 250 L C 2.297 179.173 176.870 0.010 0.000 1.083 250 L CA 2.675 57.521 54.840 0.010 0.000 0.752 250 L CB -0.665 41.399 42.059 0.008 0.000 0.899 250 L HN 0.643 nan 8.230 nan 0.000 0.433 251 E N -0.725 119.482 120.200 0.010 0.000 2.077 251 E HA -0.224 4.126 4.350 0.000 0.000 0.193 251 E C 2.189 178.795 176.600 0.010 0.000 0.989 251 E CA 1.452 57.856 56.400 0.007 0.000 0.800 251 E CB -0.194 29.508 29.700 0.002 0.000 0.746 251 E HN 0.598 nan 8.360 nan 0.000 0.452 252 L N 0.721 121.952 121.223 0.014 0.000 2.072 252 L HA -0.126 4.214 4.340 0.000 0.000 0.205 252 L C 2.769 179.648 176.870 0.015 0.000 1.079 252 L CA 1.075 55.925 54.840 0.017 0.000 0.752 252 L CB -0.583 41.490 42.059 0.022 0.000 0.906 252 L HN 0.217 nan 8.230 nan 0.000 0.436 253 V N -1.887 118.035 119.914 0.013 0.000 2.343 253 V HA -0.279 3.841 4.120 0.000 0.000 0.247 253 V C 2.493 178.592 176.094 0.010 0.000 1.051 253 V CA 1.968 64.274 62.300 0.010 0.000 1.036 253 V CB -0.834 30.994 31.823 0.007 0.000 0.654 253 V HN 0.420 nan 8.190 nan 0.000 0.451 254 K N 0.722 121.127 120.400 0.009 0.000 2.063 254 K HA -0.191 4.129 4.320 0.000 0.000 0.208 254 K C 2.182 178.787 176.600 0.010 0.000 1.048 254 K CA 2.042 58.334 56.287 0.008 0.000 0.928 254 K CB -0.165 32.339 32.500 0.007 0.000 0.713 254 K HN 0.557 nan 8.250 nan 0.000 0.442 255 K N -1.073 119.333 120.400 0.011 0.000 2.426 255 K HA 0.074 4.394 4.320 0.000 0.000 0.193 255 K C 0.645 177.255 176.600 0.017 0.000 1.028 255 K CA 0.548 56.843 56.287 0.014 0.000 1.047 255 K CB 0.551 33.059 32.500 0.015 0.000 0.821 255 K HN 0.432 nan 8.250 nan 0.000 0.513 256 G N 2.009 110.819 108.800 0.016 0.000 2.221 256 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 256 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 256 G C 0.692 175.605 174.900 0.021 0.000 1.041 256 G CA 0.783 45.894 45.100 0.017 0.000 0.807 256 G HN 0.278 nan 8.290 nan 0.000 0.502 257 T N -1.411 113.157 114.554 0.024 0.000 2.788 257 T HA 0.214 4.564 4.350 0.000 0.000 0.268 257 T C 1.446 176.164 174.700 0.030 0.000 1.044 257 T CA 1.819 63.937 62.100 0.030 0.000 1.139 257 T CB -0.076 68.809 68.868 0.029 0.000 0.867 257 T HN 1.607 nan 8.240 nan 0.000 0.454 258 V N -1.785 118.145 119.914 0.026 0.000 3.182 258 V HA 0.546 4.666 4.120 0.000 0.000 0.308 258 V C -0.629 175.477 176.094 0.020 0.000 1.240 258 V CA -0.970 61.345 62.300 0.025 0.000 1.063 258 V CB 2.070 33.910 31.823 0.028 0.000 1.076 258 V HN -0.133 nan 8.190 nan 0.000 0.446 259 D N -0.132 120.280 120.400 0.020 0.000 2.355 259 D HA 0.291 4.931 4.640 0.000 0.000 0.206 259 D C 0.265 176.574 176.300 0.016 0.000 1.010 259 D CA 0.970 54.980 54.000 0.017 0.000 0.875 259 D CB 1.601 42.411 40.800 0.018 0.000 0.966 259 D HN 0.381 nan 8.370 nan 0.000 0.512 260 V N 1.009 120.934 119.914 0.019 0.000 3.087 260 V HA 0.414 4.534 4.120 0.000 0.000 0.306 260 V C -0.809 175.298 176.094 0.021 0.000 1.187 260 V CA -0.816 61.495 62.300 0.018 0.000 0.999 260 V CB 3.309 35.144 31.823 0.019 0.000 1.049 260 V HN -0.123 nan 8.190 nan 0.000 0.431 261 I N 2.771 123.352 120.570 0.019 0.000 2.498 261 I HA 0.390 4.560 4.170 0.000 0.000 0.290 261 I C -0.528 175.602 176.117 0.022 0.000 1.032 261 I CA -0.539 60.776 61.300 0.024 0.000 1.073 261 I CB 2.022 40.038 38.000 0.026 0.000 1.251 261 I HN 0.609 nan 8.210 nan 0.000 0.426 262 N N 7.838 126.555 118.700 0.027 0.000 2.408 262 N HA 0.363 5.103 4.740 0.000 0.000 0.257 262 N C -1.008 174.514 175.510 0.018 0.000 1.064 262 N CA -0.054 53.008 53.050 0.021 0.000 0.952 262 N CB 0.827 39.327 38.487 0.022 0.000 1.093 262 N HN 0.466 nan 8.380 nan 0.000 0.490 263 I N 3.102 123.676 120.570 0.007 0.000 2.359 263 I HA 0.282 4.452 4.170 0.000 0.000 0.294 263 I C 0.264 176.372 176.117 -0.015 0.000 0.987 263 I CA -0.496 60.804 61.300 -0.001 0.000 1.225 263 I CB 1.154 39.151 38.000 -0.006 0.000 1.366 263 I HN 0.219 nan 8.210 nan 0.000 0.466 264 K N 6.078 126.460 120.400 -0.029 0.000 2.471 264 K HA 0.423 4.743 4.320 0.000 0.000 0.252 264 K C 0.420 176.992 176.600 -0.047 0.000 0.938 264 K CA -0.702 55.558 56.287 -0.045 0.000 0.796 264 K CB 2.603 35.061 32.500 -0.070 0.000 1.161 264 K HN 0.540 nan 8.250 nan 0.000 0.425 265 L N 1.776 122.978 121.223 -0.034 0.000 2.131 265 L HA -0.164 4.176 4.340 0.000 0.000 0.210 265 L C 1.793 178.644 176.870 -0.031 0.000 1.092 265 L CA 1.146 55.974 54.840 -0.020 0.000 0.759 265 L CB -0.228 41.827 42.059 -0.007 0.000 0.903 265 L HN 0.684 nan 8.230 nan 0.000 0.435 266 M N -0.623 118.943 119.600 -0.057 0.000 2.476 266 M HA -0.109 4.371 4.480 0.000 0.000 0.262 266 M C 1.926 178.139 176.300 -0.145 0.000 1.079 266 M CA 1.372 56.622 55.300 -0.083 0.000 1.104 266 M CB -0.759 31.792 32.600 -0.081 0.000 1.409 266 M HN 0.188 nan 8.290 nan 0.000 0.467 267 K N -0.434 119.861 120.400 -0.175 0.000 2.202 267 K HA 0.001 4.321 4.320 0.000 0.000 0.201 267 K C 1.861 178.389 176.600 -0.120 0.000 1.051 267 K CA 1.200 57.298 56.287 -0.315 0.000 0.977 267 K CB 0.243 32.498 32.500 -0.409 0.000 0.792 267 K HN 0.515 nan 8.250 nan 0.000 0.469 268 C N -1.248 118.032 119.300 -0.033 0.000 2.791 268 C HA 0.449 4.909 4.460 0.000 0.000 0.270 268 C C 1.315 176.342 174.990 0.061 0.000 1.257 268 C CA -0.094 58.952 59.018 0.046 0.000 1.699 268 C CB -0.487 27.275 27.740 0.037 0.000 1.904 268 C HN 0.574 nan 8.230 nan 0.000 0.603 269 G N 0.014 108.840 108.800 0.043 0.000 2.132 269 G HA2 0.401 4.361 3.960 0.000 0.000 0.228 269 G HA3 0.401 4.361 3.960 0.000 0.000 0.228 269 G C 0.651 175.660 174.900 0.182 0.000 1.000 269 G CA 0.260 45.422 45.100 0.103 0.000 0.693 269 G HN 2.522 nan 8.290 nan 0.000 0.515 270 G N -1.726 107.144 108.800 0.117 0.000 2.371 270 G HA2 0.198 4.158 3.960 0.000 0.000 0.663 270 G HA3 0.198 4.158 3.960 0.000 0.000 0.663 270 G C 0.684 175.640 174.900 0.094 0.000 1.311 270 G CA -0.123 45.068 45.100 0.151 0.000 0.985 270 G HN 0.836 nan 8.290 nan 0.000 0.566 271 I N -0.092 120.520 120.570 0.071 0.000 2.226 271 I HA -0.193 3.977 4.170 0.000 0.000 0.245 271 I C 2.415 178.513 176.117 -0.032 0.000 1.100 271 I CA 1.736 62.969 61.300 -0.111 0.000 1.374 271 I CB -0.257 37.425 38.000 -0.530 0.000 1.057 271 I HN 0.721 nan 8.210 nan 0.000 0.413 272 H N 0.776 119.898 119.070 0.087 0.000 2.319 272 H HA -0.250 4.306 4.556 -0.000 0.000 0.299 272 H C 2.088 177.356 175.328 -0.100 0.000 1.092 272 H CA 2.239 58.318 56.048 0.052 0.000 1.302 272 H CB 0.284 30.044 29.762 -0.003 0.000 1.373 272 H HN 0.295 nan 8.280 nan 0.000 0.497 273 E N 0.370 120.495 120.200 -0.124 0.000 2.158 273 E HA -0.001 4.349 4.350 0.000 0.000 0.191 273 E C 2.283 178.828 176.600 -0.091 0.000 0.982 273 E CA 1.022 57.337 56.400 -0.140 0.000 0.823 273 E CB -0.249 29.414 29.700 -0.061 0.000 0.766 273 E HN 0.487 nan 8.360 nan 0.000 0.468 274 A N 0.555 123.339 122.820 -0.059 0.000 1.902 274 A HA -0.153 4.167 4.320 0.000 0.000 0.217 274 A C 2.204 179.748 177.584 -0.068 0.000 1.181 274 A CA 1.372 53.379 52.037 -0.050 0.000 0.623 274 A CB -0.772 18.201 19.000 -0.045 0.000 0.818 274 A HN 0.340 nan 8.150 nan 0.000 0.443 275 L N -0.627 120.539 121.223 -0.095 0.000 2.042 275 L HA -0.240 4.100 4.340 0.000 0.000 0.210 275 L C 2.596 179.410 176.870 -0.094 0.000 1.076 275 L CA 1.832 56.617 54.840 -0.092 0.000 0.749 275 L CB -0.407 41.593 42.059 -0.099 0.000 0.893 275 L HN 0.372 nan 8.230 nan 0.000 0.432 276 K N 0.133 120.456 120.400 -0.128 0.000 2.026 276 K HA -0.153 4.167 4.320 0.000 0.000 0.208 276 K C 2.073 178.637 176.600 -0.060 0.000 1.048 276 K CA 1.374 57.597 56.287 -0.107 0.000 0.929 276 K CB -0.268 32.154 32.500 -0.130 0.000 0.713 276 K HN 0.241 nan 8.250 nan 0.000 0.439 277 I N 1.532 122.073 120.570 -0.047 0.000 2.163 277 I HA -0.315 3.855 4.170 0.000 0.000 0.243 277 I C 2.288 178.392 176.117 -0.022 0.000 1.085 277 I CA 1.316 62.603 61.300 -0.021 0.000 1.347 277 I CB -0.387 37.610 38.000 -0.006 0.000 1.044 277 I HN 0.237 nan 8.210 nan 0.000 0.408 278 N N 0.474 119.155 118.700 -0.032 0.000 2.244 278 N HA -0.220 4.520 4.740 0.000 0.000 0.183 278 N C 1.851 177.340 175.510 -0.035 0.000 1.016 278 N CA 1.202 54.233 53.050 -0.032 0.000 0.866 278 N CB 0.030 38.494 38.487 -0.038 0.000 0.980 278 N HN 0.181 nan 8.380 nan 0.000 0.430 279 Q N 0.200 119.977 119.800 -0.039 0.000 2.050 279 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 279 Q C 1.948 177.932 176.000 -0.027 0.000 0.980 279 Q CA 1.445 57.227 55.803 -0.035 0.000 0.840 279 Q CB -0.169 28.545 28.738 -0.039 0.000 0.898 279 Q HN 0.469 nan 8.270 nan 0.000 0.424 280 I N -0.682 119.874 120.570 -0.024 0.000 2.127 280 I HA -0.390 3.780 4.170 0.000 0.000 0.241 280 I C 2.178 178.288 176.117 -0.011 0.000 1.075 280 I CA 1.019 62.310 61.300 -0.015 0.000 1.334 280 I CB -0.338 37.656 38.000 -0.011 0.000 1.040 280 I HN 0.328 nan 8.210 nan 0.000 0.405 281 C N 0.257 119.550 119.300 -0.012 0.000 2.429 281 C HA -0.164 4.296 4.460 0.000 0.000 0.277 281 C C 2.777 177.759 174.990 -0.014 0.000 1.262 281 C CA 0.954 59.967 59.018 -0.009 0.000 1.733 281 C CB -1.030 26.706 27.740 -0.007 0.000 2.010 281 C HN 0.535 nan 8.230 nan 0.000 0.483 282 E N 0.687 120.874 120.200 -0.022 0.000 2.085 282 E HA -0.216 4.134 4.350 0.000 0.000 0.194 282 E C 1.897 178.484 176.600 -0.021 0.000 0.994 282 E CA 1.787 58.171 56.400 -0.028 0.000 0.801 282 E CB -0.101 29.575 29.700 -0.040 0.000 0.743 282 E HN 0.574 nan 8.360 nan 0.000 0.453 283 T N 0.063 114.607 114.554 -0.017 0.000 2.833 283 T HA -0.063 4.287 4.350 0.000 0.000 0.269 283 T C 1.525 176.221 174.700 -0.008 0.000 1.054 283 T CA 1.136 63.229 62.100 -0.012 0.000 1.135 283 T CB -0.086 68.775 68.868 -0.011 0.000 0.869 283 T HN 0.291 nan 8.240 nan 0.000 0.466 284 A N 0.202 123.018 122.820 -0.007 0.000 2.275 284 A HA 0.558 4.878 4.320 0.000 0.000 0.212 284 A C 1.764 179.347 177.584 -0.002 0.000 1.201 284 A CA 0.562 52.597 52.037 -0.003 0.000 0.843 284 A CB -0.592 18.408 19.000 -0.000 0.000 0.873 284 A HN 0.652 nan 8.150 nan 0.000 0.492 285 G N -0.516 108.280 108.800 -0.006 0.000 2.147 285 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 285 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 285 G C -0.151 174.747 174.900 -0.003 0.000 1.005 285 G CA 0.297 45.394 45.100 -0.005 0.000 0.713 285 G HN 0.331 nan 8.290 nan 0.000 0.515 286 I N 1.030 121.598 120.570 -0.004 0.000 2.339 286 I HA 0.373 4.543 4.170 0.000 0.000 0.290 286 I C 0.645 176.758 176.117 -0.005 0.000 0.994 286 I CA -1.213 60.087 61.300 -0.001 0.000 1.191 286 I CB 1.122 39.123 38.000 0.003 0.000 1.343 286 I HN 0.182 nan 8.210 nan 0.000 0.458 287 E N 3.911 124.109 120.200 -0.003 0.000 2.373 287 E HA 0.333 4.683 4.350 0.000 0.000 0.263 287 E C -0.914 175.685 176.600 -0.002 0.000 1.073 287 E CA -0.236 56.160 56.400 -0.007 0.000 0.894 287 E CB 1.365 31.064 29.700 -0.002 0.000 1.008 287 E HN 0.535 nan 8.360 nan 0.000 0.420 288 C N 2.285 121.581 119.300 -0.007 0.000 2.493 288 C HA 0.541 5.001 4.460 0.000 0.000 0.326 288 C C -0.218 174.773 174.990 0.002 0.000 1.200 288 C CA -0.662 58.355 59.018 -0.002 0.000 1.739 288 C CB 0.860 28.595 27.740 -0.009 0.000 2.300 288 C HN 0.728 nan 8.230 nan 0.000 0.500 289 M N 3.278 122.882 119.600 0.007 0.000 2.311 289 M HA 0.634 5.114 4.480 0.000 0.000 0.325 289 M C -1.186 175.117 176.300 0.005 0.000 1.061 289 M CA -0.505 54.800 55.300 0.010 0.000 0.957 289 M CB 1.045 33.655 32.600 0.015 0.000 1.646 289 M HN 0.718 nan 8.290 nan 0.000 0.434 290 I N 4.600 125.172 120.570 0.003 0.000 2.371 290 I HA 0.651 4.821 4.170 0.000 0.000 0.290 290 I C 0.076 176.189 176.117 -0.006 0.000 1.028 290 I CA 0.502 61.800 61.300 -0.004 0.000 1.345 290 I CB 1.058 39.056 38.000 -0.004 0.000 1.407 290 I HN 0.782 nan 8.210 nan 0.000 0.501 291 G N 5.556 114.349 108.800 -0.012 0.000 3.175 291 G HA2 0.747 4.707 3.960 0.000 0.000 0.255 291 G HA3 0.747 4.707 3.960 0.000 0.000 0.255 291 G C -1.303 173.579 174.900 -0.030 0.000 1.352 291 G CA -0.110 44.980 45.100 -0.016 0.000 1.037 291 G HN 0.980 nan 8.290 nan 0.000 0.556 292 C N -2.336 116.945 119.300 -0.032 0.000 3.321 292 C HA 0.817 5.277 4.460 0.000 0.000 0.329 292 C C -0.602 174.373 174.990 -0.025 0.000 1.394 292 C CA -1.215 57.777 59.018 -0.043 0.000 1.291 292 C CB 0.899 28.596 27.740 -0.072 0.000 1.606 292 C HN 0.656 nan 8.230 nan 0.000 0.463 293 M N 1.811 121.393 119.600 -0.030 0.000 2.409 293 M HA 0.458 4.938 4.480 0.000 0.000 0.329 293 M C 1.272 177.564 176.300 -0.013 0.000 1.180 293 M CA -0.131 55.165 55.300 -0.007 0.000 1.053 293 M CB 1.274 33.857 32.600 -0.029 0.000 1.586 293 M HN 1.082 nan 8.290 nan 0.000 0.461 294 A N 1.645 124.485 122.820 0.033 0.000 1.972 294 A HA -0.106 4.214 4.320 0.000 0.000 0.219 294 A C 1.574 179.145 177.584 -0.022 0.000 1.169 294 A CA 1.512 53.558 52.037 0.014 0.000 0.635 294 A CB -0.428 18.660 19.000 0.146 0.000 0.810 294 A HN 0.867 nan 8.150 nan 0.000 0.446 295 E N 0.767 120.952 120.200 -0.025 0.000 2.478 295 E HA 0.013 4.363 4.350 0.000 0.000 0.198 295 E C 0.280 176.855 176.600 -0.042 0.000 1.046 295 E CA 0.261 56.638 56.400 -0.038 0.000 0.870 295 E CB -0.012 29.656 29.700 -0.053 0.000 0.818 295 E HN 0.717 nan 8.360 nan 0.000 0.527 296 E N 0.398 120.569 120.200 -0.048 0.000 2.349 296 E HA 0.202 4.552 4.350 0.000 0.000 0.262 296 E C 0.393 176.960 176.600 -0.055 0.000 1.088 296 E CA 0.030 56.401 56.400 -0.049 0.000 0.899 296 E CB 1.071 30.740 29.700 -0.052 0.000 1.044 296 E HN 0.134 nan 8.360 nan 0.000 0.420 297 T N -2.067 112.461 114.554 -0.044 0.000 2.708 297 T HA 0.164 4.514 4.350 0.000 0.000 0.256 297 T C 1.265 175.939 174.700 -0.044 0.000 0.946 297 T CA -0.377 61.697 62.100 -0.044 0.000 1.039 297 T CB 0.580 69.429 68.868 -0.032 0.000 1.557 297 T HN 0.314 nan 8.240 nan 0.000 0.576 298 T N 0.888 115.420 114.554 -0.037 0.000 2.759 298 T HA -0.037 4.313 4.350 0.000 0.000 0.269 298 T C 1.954 176.643 174.700 -0.018 0.000 1.042 298 T CA 1.520 63.602 62.100 -0.030 0.000 1.140 298 T CB -0.676 68.173 68.868 -0.032 0.000 0.864 298 T HN 0.478 nan 8.240 nan 0.000 0.455 299 I N 1.322 121.880 120.570 -0.019 0.000 2.113 299 I HA -0.104 4.066 4.170 0.000 0.000 0.238 299 I C 3.025 179.151 176.117 0.016 0.000 1.070 299 I CA 1.505 62.808 61.300 0.005 0.000 1.332 299 I CB -1.014 36.998 38.000 0.021 0.000 1.044 299 I HN 0.317 nan 8.210 nan 0.000 0.402 300 G N 1.496 110.298 108.800 0.003 0.000 2.446 300 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 300 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 300 G C 1.608 176.504 174.900 -0.006 0.000 1.168 300 G CA 0.610 45.710 45.100 -0.001 0.000 0.771 300 G HN 0.205 nan 8.290 nan 0.000 0.551 301 I N 1.368 121.924 120.570 -0.024 0.000 2.226 301 I HA -0.118 4.052 4.170 0.000 0.000 0.245 301 I C 2.895 179.018 176.117 0.010 0.000 1.100 301 I CA 1.562 62.841 61.300 -0.034 0.000 1.374 301 I CB -1.502 36.450 38.000 -0.081 0.000 1.057 301 I HN 0.129 nan 8.210 nan 0.000 0.413 302 T N 1.323 115.902 114.554 0.042 0.000 2.777 302 T HA -0.080 4.270 4.350 0.000 0.000 0.266 302 T C 2.088 176.908 174.700 0.200 0.000 1.040 302 T CA 1.433 63.606 62.100 0.121 0.000 1.141 302 T CB -0.248 68.693 68.868 0.122 0.000 0.868 302 T HN 0.442 nan 8.240 nan 0.000 0.444 303 A N 1.601 124.485 122.820 0.108 0.000 1.877 303 A HA 0.136 4.456 4.320 0.000 0.000 0.216 303 A C 2.671 180.305 177.584 0.083 0.000 1.186 303 A CA 1.879 53.964 52.037 0.080 0.000 0.620 303 A CB -1.203 17.816 19.000 0.031 0.000 0.822 303 A HN 0.501 nan 8.150 nan 0.000 0.443 304 A N -0.169 122.679 122.820 0.046 0.000 1.908 304 A HA 0.125 4.445 4.320 0.000 0.000 0.218 304 A C 2.508 180.114 177.584 0.037 0.000 1.181 304 A CA 2.238 54.288 52.037 0.022 0.000 0.627 304 A CB -1.040 17.958 19.000 -0.003 0.000 0.818 304 A HN 1.106 nan 8.150 nan 0.000 0.445 305 A N -1.353 121.495 122.820 0.047 0.000 1.933 305 A HA -0.196 4.124 4.320 0.000 0.000 0.218 305 A C 2.067 179.661 177.584 0.017 0.000 1.175 305 A CA 1.546 53.594 52.037 0.017 0.000 0.628 305 A CB -0.938 18.060 19.000 -0.005 0.000 0.814 305 A HN 0.697 nan 8.150 nan 0.000 0.444 306 H N -1.222 117.878 119.070 0.049 0.000 2.353 306 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 306 H C 2.145 177.519 175.328 0.076 0.000 1.090 306 H CA 1.872 57.983 56.048 0.105 0.000 1.327 306 H CB -0.202 29.626 29.762 0.111 0.000 1.383 306 H HN 0.454 nan 8.280 nan 0.000 0.508 307 L N 1.057 122.362 121.223 0.136 0.000 2.017 307 L HA -0.086 4.254 4.340 0.000 0.000 0.208 307 L C 2.589 179.483 176.870 0.039 0.000 1.073 307 L CA 1.932 56.801 54.840 0.049 0.000 0.745 307 L CB -0.854 41.197 42.059 -0.013 0.000 0.894 307 L HN 0.143 nan 8.230 nan 0.000 0.432 308 A N -0.300 122.537 122.820 0.028 0.000 1.877 308 A HA -0.106 4.214 4.320 0.000 0.000 0.216 308 A C 2.460 180.059 177.584 0.025 0.000 1.186 308 A CA 1.971 54.018 52.037 0.016 0.000 0.620 308 A CB -1.285 17.720 19.000 0.007 0.000 0.822 308 A HN 0.614 nan 8.150 nan 0.000 0.443 309 A N -0.314 122.513 122.820 0.011 0.000 1.933 309 A HA 0.189 4.509 4.320 0.000 0.000 0.218 309 A C 2.451 180.079 177.584 0.074 0.000 1.175 309 A CA 1.973 54.004 52.037 -0.010 0.000 0.628 309 A CB -0.878 18.034 19.000 -0.147 0.000 0.814 309 A HN 1.053 nan 8.150 nan 0.000 0.444 310 A N -1.528 121.362 122.820 0.118 0.000 1.969 310 A HA 0.010 4.330 4.320 0.000 0.000 0.218 310 A C 1.189 178.850 177.584 0.129 0.000 1.169 310 A CA 0.707 52.847 52.037 0.172 0.000 0.635 310 A CB -0.084 19.022 19.000 0.176 0.000 0.810 310 A HN 0.476 nan 8.150 nan 0.000 0.445 311 Q N -0.395 119.436 119.800 0.052 0.000 2.314 311 Q HA 0.208 4.548 4.340 0.000 0.000 0.259 311 Q C 0.412 176.326 176.000 -0.143 0.000 0.951 311 Q CA -0.247 55.532 55.803 -0.040 0.000 0.909 311 Q CB 1.807 30.522 28.738 -0.040 0.000 1.236 311 Q HN 0.569 nan 8.270 nan 0.000 0.444 312 K N 2.993 123.149 120.400 -0.406 0.000 2.063 312 K HA -0.224 4.096 4.320 0.000 0.000 0.208 312 K C 1.137 177.560 176.600 -0.296 0.000 1.048 312 K CA 1.800 57.668 56.287 -0.700 0.000 0.928 312 K CB 0.239 32.086 32.500 -1.089 0.000 0.713 312 K HN 0.382 nan 8.250 nan 0.000 0.442 313 N N 0.481 119.063 118.700 -0.196 0.000 2.512 313 N HA -0.020 4.720 4.740 0.000 0.000 0.183 313 N C -0.115 175.358 175.510 -0.063 0.000 1.073 313 N CA 0.367 53.352 53.050 -0.108 0.000 0.911 313 N CB 0.082 38.519 38.487 -0.083 0.000 0.964 313 N HN 0.177 nan 8.380 nan 0.000 0.447 314 I N 1.175 121.711 120.570 -0.056 0.000 2.241 314 I HA 0.042 4.212 4.170 0.000 0.000 0.294 314 I C 1.062 177.173 176.117 -0.010 0.000 1.145 314 I CA -0.147 61.138 61.300 -0.024 0.000 1.261 314 I CB 0.517 38.508 38.000 -0.016 0.000 1.475 314 I HN 0.163 nan 8.210 nan 0.000 0.533 315 T N 2.208 116.759 114.554 -0.005 0.000 3.100 315 T HA 0.212 4.562 4.350 0.000 0.000 0.253 315 T C 0.911 175.625 174.700 0.024 0.000 1.118 315 T CA 0.159 62.266 62.100 0.013 0.000 1.058 315 T CB 0.205 69.079 68.868 0.010 0.000 0.953 315 T HN 0.411 nan 8.240 nan 0.000 0.515 316 R N -0.047 120.466 120.500 0.021 0.000 2.867 316 R HA 0.818 5.158 4.340 0.000 0.000 0.268 316 R C -1.572 174.743 176.300 0.026 0.000 1.014 316 R CA -0.868 55.249 56.100 0.029 0.000 0.946 316 R CB 2.312 32.630 30.300 0.029 0.000 1.208 316 R HN 0.242 nan 8.270 nan 0.000 0.477 317 A N 0.737 123.578 122.820 0.035 0.000 2.520 317 A HA 0.417 4.737 4.320 0.000 0.000 0.298 317 A C -1.693 175.913 177.584 0.037 0.000 1.051 317 A CA -0.563 51.492 52.037 0.030 0.000 0.690 317 A CB 1.805 20.823 19.000 0.029 0.000 1.281 317 A HN 0.700 nan 8.150 nan 0.000 0.402 318 D N 2.204 122.613 120.400 0.016 0.000 2.513 318 D HA 0.402 5.042 4.640 0.000 0.000 0.295 318 D C -1.190 175.086 176.300 -0.040 0.000 1.202 318 D CA 0.067 54.070 54.000 0.005 0.000 0.849 318 D CB -0.007 40.797 40.800 0.006 0.000 1.116 318 D HN 0.337 nan 8.370 nan 0.000 0.502 319 L N 2.620 123.810 121.223 -0.056 0.000 2.504 319 L HA 0.377 4.717 4.340 0.000 0.000 0.249 319 L C 0.041 176.703 176.870 -0.347 0.000 1.120 319 L CA -0.368 54.386 54.840 -0.143 0.000 0.997 319 L CB 0.811 42.816 42.059 -0.091 0.000 1.349 319 L HN 0.202 nan 8.230 nan 0.000 0.439 320 D N 0.047 120.190 120.400 -0.429 0.000 2.513 320 D HA 0.083 4.723 4.640 0.000 0.000 0.222 320 D C 1.369 177.254 176.300 -0.691 0.000 1.210 320 D CA 0.027 53.526 54.000 -0.834 0.000 0.825 320 D CB 0.675 41.297 40.800 -0.297 0.000 1.037 320 D HN 0.243 nan 8.370 nan 0.000 0.506 321 A N 1.034 123.578 122.820 -0.459 0.000 1.969 321 A HA -0.134 4.186 4.320 0.000 0.000 0.218 321 A C 2.264 179.692 177.584 -0.260 0.000 1.169 321 A CA 2.159 54.015 52.037 -0.302 0.000 0.635 321 A CB -1.076 17.808 19.000 -0.193 0.000 0.810 321 A HN 0.398 nan 8.150 nan 0.000 0.445 322 T N -3.276 111.086 114.554 -0.320 0.000 2.995 322 T HA -0.059 4.291 4.350 0.000 0.000 0.269 322 T C 1.386 176.104 174.700 0.031 0.000 1.091 322 T CA 1.081 63.100 62.100 -0.135 0.000 1.128 322 T CB -0.586 68.234 68.868 -0.080 0.000 0.891 322 T HN 0.228 nan 8.240 nan 0.000 0.492 323 F N 2.254 122.178 119.950 -0.043 0.000 2.365 323 F HA 0.311 4.839 4.527 0.000 0.000 0.300 323 F C 2.438 178.201 175.800 -0.063 0.000 1.090 323 F CA -0.097 57.880 58.000 -0.038 0.000 1.408 323 F CB -1.161 37.814 39.000 -0.041 0.000 1.060 323 F HN 0.416 nan 8.300 nan 0.000 0.534 324 G N -0.387 108.448 108.800 0.058 0.000 3.126 324 G HA2 0.253 4.213 3.960 0.000 0.000 0.224 324 G HA3 0.253 4.213 3.960 0.000 0.000 0.224 324 G C 0.500 175.398 174.900 -0.004 0.000 1.142 324 G CA -0.199 44.897 45.100 -0.006 0.000 0.759 324 G HN 0.099 nan 8.290 nan 0.000 0.550 325 L N 0.848 122.075 121.223 0.007 0.000 2.349 325 L HA 0.263 4.603 4.340 0.000 0.000 0.275 325 L C 1.267 178.145 176.870 0.013 0.000 1.115 325 L CA -0.622 54.219 54.840 0.002 0.000 0.820 325 L CB 1.357 43.413 42.059 -0.005 0.000 1.135 325 L HN 0.086 nan 8.230 nan 0.000 0.445 326 E N 1.154 121.359 120.200 0.008 0.000 2.150 326 E HA -0.064 4.286 4.350 0.000 0.000 0.193 326 E C 0.489 177.093 176.600 0.008 0.000 0.985 326 E CA 1.137 57.542 56.400 0.009 0.000 0.814 326 E CB 0.244 29.948 29.700 0.007 0.000 0.752 326 E HN 0.821 nan 8.360 nan 0.000 0.466 327 T N -2.879 111.677 114.554 0.004 0.000 2.843 327 T HA 0.683 5.033 4.350 0.000 0.000 0.302 327 T C -1.040 173.657 174.700 -0.004 0.000 1.232 327 T CA -0.847 61.253 62.100 0.001 0.000 1.009 327 T CB 2.212 71.079 68.868 -0.003 0.000 1.254 327 T HN 0.018 nan 8.240 nan 0.000 0.504 328 A N 1.965 124.780 122.820 -0.008 0.000 2.317 328 A HA 0.767 5.087 4.320 0.000 0.000 0.327 328 A C -1.318 176.250 177.584 -0.027 0.000 1.178 328 A CA -1.778 50.249 52.037 -0.017 0.000 0.817 328 A CB 0.713 19.704 19.000 -0.015 0.000 1.189 328 A HN 0.777 nan 8.150 nan 0.000 0.489 329 P HA 0.065 nan 4.420 nan 0.000 0.236 329 P C 0.135 177.396 177.300 -0.066 0.000 1.177 329 P CA 1.105 64.181 63.100 -0.039 0.000 0.773 329 P CB -0.201 31.481 31.700 -0.030 0.000 0.878 330 V N -3.846 116.012 119.914 -0.093 0.000 3.206 330 V HA 0.661 4.781 4.120 0.000 0.000 0.305 330 V C -0.303 175.720 176.094 -0.119 0.000 1.257 330 V CA -0.822 61.388 62.300 -0.150 0.000 1.057 330 V CB 1.221 32.871 31.823 -0.289 0.000 1.075 330 V HN 0.083 nan 8.190 nan 0.000 0.443 331 T N -0.745 113.734 114.554 -0.125 0.000 2.902 331 T HA 0.809 5.159 4.350 0.000 0.000 0.280 331 T C 0.674 175.325 174.700 -0.083 0.000 0.992 331 T CA 0.416 62.468 62.100 -0.079 0.000 1.015 331 T CB 0.823 69.657 68.868 -0.058 0.000 1.044 331 T HN 2.892 nan 8.240 nan 0.000 0.520 332 G N -0.051 108.724 108.800 -0.042 0.000 2.725 332 G HA2 0.366 4.326 3.960 0.000 0.000 0.220 332 G HA3 0.366 4.326 3.960 0.000 0.000 0.220 332 G C 0.411 175.304 174.900 -0.012 0.000 1.357 332 G CA 0.022 45.109 45.100 -0.021 0.000 0.866 332 G HN 2.683 nan 8.290 nan 0.000 0.548 333 G N -2.614 106.198 108.800 0.020 0.000 2.752 333 G HA2 0.195 4.155 3.960 0.000 0.000 0.234 333 G HA3 0.195 4.155 3.960 0.000 0.000 0.234 333 G C 0.339 175.264 174.900 0.041 0.000 1.367 333 G CA 0.367 45.493 45.100 0.043 0.000 0.879 333 G HN 2.095 nan 8.290 nan 0.000 0.563 334 V N 1.462 121.403 119.914 0.045 0.000 2.599 334 V HA 0.390 4.510 4.120 0.000 0.000 0.300 334 V C 1.543 177.669 176.094 0.053 0.000 1.034 334 V CA 0.675 63.004 62.300 0.049 0.000 1.115 334 V CB 0.613 32.458 31.823 0.038 0.000 0.934 334 V HN 1.591 nan 8.190 nan 0.000 0.485 335 S N 5.459 121.203 115.700 0.074 0.000 2.634 335 S HA 0.373 4.843 4.470 0.000 0.000 0.261 335 S C 0.786 175.462 174.600 0.127 0.000 1.271 335 S CA -0.637 57.607 58.200 0.075 0.000 0.985 335 S CB 0.606 63.841 63.200 0.058 0.000 0.968 335 S HN 0.493 nan 8.310 nan 0.000 0.568 336 L N -0.101 121.184 121.223 0.105 0.000 2.552 336 L HA 0.190 4.530 4.340 0.000 0.000 0.227 336 L C 1.442 178.424 176.870 0.187 0.000 1.146 336 L CA 0.434 55.360 54.840 0.144 0.000 0.858 336 L CB -0.526 41.580 42.059 0.078 0.000 0.969 336 L HN 0.776 nan 8.230 nan 0.000 0.451 337 E N 1.897 122.171 120.200 0.123 0.000 2.366 337 E HA 0.127 4.477 4.350 0.000 0.000 0.266 337 E C 0.032 176.553 176.600 -0.133 0.000 1.015 337 E CA -0.390 56.021 56.400 0.019 0.000 0.906 337 E CB 0.922 30.615 29.700 -0.011 0.000 0.979 337 E HN 0.196 nan 8.360 nan 0.000 0.443 338 A N 6.296 128.921 122.820 -0.326 0.000 2.655 338 A HA 0.127 4.447 4.320 0.000 0.000 0.297 338 A C -0.414 176.859 177.584 -0.519 0.000 1.461 338 A CA -0.019 51.510 52.037 -0.848 0.000 1.146 338 A CB -0.348 18.403 19.000 -0.414 0.000 1.108 338 A HN 0.549 nan 8.150 nan 0.000 0.550 339 K N 2.446 122.480 120.400 -0.609 0.000 2.502 339 K HA 0.584 4.904 4.320 0.000 0.000 0.257 339 K C -2.842 173.459 176.600 -0.497 0.000 0.938 339 K CA -1.815 54.160 56.287 -0.520 0.000 0.819 339 K CB 2.320 34.656 32.500 -0.273 0.000 1.333 339 K HN 0.108 nan 8.250 nan 0.000 0.434 340 P HA -0.112 nan 4.420 nan 0.000 0.220 340 P C 0.241 177.484 177.300 -0.095 0.000 1.152 340 P CA 0.517 63.352 63.100 -0.441 0.000 0.812 340 P CB 0.250 31.581 31.700 -0.616 0.000 0.792 341 L N 1.137 122.283 121.223 -0.129 0.000 2.265 341 L HA 0.269 4.609 4.340 0.000 0.000 0.288 341 L C -0.374 176.488 176.870 -0.013 0.000 1.058 341 L CA -0.379 54.426 54.840 -0.059 0.000 0.809 341 L CB 0.089 42.099 42.059 -0.082 0.000 1.179 341 L HN -0.183 nan 8.230 nan 0.000 0.429 342 L N 5.865 127.091 121.223 0.005 0.000 2.301 342 L HA 0.456 4.796 4.340 0.000 0.000 0.278 342 L C -0.223 176.623 176.870 -0.040 0.000 1.022 342 L CA -0.405 54.442 54.840 0.012 0.000 0.854 342 L CB 0.824 42.904 42.059 0.034 0.000 1.226 342 L HN 0.596 nan 8.230 nan 0.000 0.429 343 E N 4.350 124.525 120.200 -0.042 0.000 2.200 343 E HA 0.443 4.793 4.350 0.000 0.000 0.283 343 E C -0.835 175.726 176.600 -0.065 0.000 1.015 343 E CA -0.546 55.813 56.400 -0.069 0.000 0.819 343 E CB 1.956 31.625 29.700 -0.051 0.000 1.081 343 E HN 0.455 nan 8.360 nan 0.000 0.397 344 L N 2.660 123.809 121.223 -0.123 0.000 2.292 344 L HA 0.354 4.694 4.340 0.000 0.000 0.284 344 L C 1.038 177.929 176.870 0.036 0.000 1.065 344 L CA -0.515 54.274 54.840 -0.086 0.000 0.806 344 L CB 1.087 42.973 42.059 -0.290 0.000 1.175 344 L HN 0.642 nan 8.230 nan 0.000 0.431 345 G N 1.232 110.098 108.800 0.109 0.000 2.514 345 G HA2 0.123 4.083 3.960 0.000 0.000 0.245 345 G HA3 0.123 4.083 3.960 0.000 0.000 0.245 345 G C 0.475 175.497 174.900 0.203 0.000 1.488 345 G CA -0.202 44.972 45.100 0.123 0.000 1.063 345 G HN 0.651 nan 8.290 nan 0.000 0.557 346 E N -0.181 120.104 120.200 0.141 0.000 2.481 346 E HA 0.243 4.593 4.350 0.000 0.000 0.198 346 E C 1.284 177.936 176.600 0.087 0.000 1.027 346 E CA -0.058 56.416 56.400 0.123 0.000 0.900 346 E CB 0.372 30.122 29.700 0.084 0.000 0.993 346 E HN 0.444 nan 8.360 nan 0.000 0.482 347 A N 1.679 124.556 122.820 0.096 0.000 2.498 347 A HA 0.377 4.697 4.320 0.000 0.000 0.239 347 A C 0.621 178.239 177.584 0.057 0.000 1.068 347 A CA 0.326 52.405 52.037 0.071 0.000 0.766 347 A CB 0.206 19.251 19.000 0.074 0.000 1.003 347 A HN 0.170 nan 8.150 nan 0.000 0.497 348 A N 2.065 124.903 122.820 0.031 0.000 2.483 348 A HA 0.533 4.853 4.320 0.000 0.000 0.238 348 A C 1.598 179.177 177.584 -0.008 0.000 1.070 348 A CA 0.814 52.855 52.037 0.007 0.000 0.770 348 A CB -0.807 18.200 19.000 0.011 0.000 1.008 348 A HN 2.906 nan 8.150 nan 0.000 0.497 349 G N 0.240 109.011 108.800 -0.049 0.000 2.611 349 G HA2 -0.298 3.662 3.960 0.000 0.000 0.301 349 G HA3 -0.298 3.662 3.960 0.000 0.000 0.301 349 G C 0.905 175.682 174.900 -0.206 0.000 1.233 349 G CA 0.647 45.687 45.100 -0.101 0.000 0.993 349 G HN 1.144 nan 8.290 nan 0.000 0.553 350 L N 1.733 122.863 121.223 -0.155 0.000 2.217 350 L HA 0.286 4.626 4.340 0.000 0.000 0.211 350 L C 2.411 179.298 176.870 0.027 0.000 1.107 350 L CA 1.283 56.024 54.840 -0.165 0.000 0.783 350 L CB -0.669 41.368 42.059 -0.036 0.000 0.919 350 L HN 2.089 nan 8.230 nan 0.000 0.442 351 G N 0.968 109.795 108.800 0.044 0.000 2.212 351 G HA2 -0.259 3.701 3.960 0.000 0.000 0.255 351 G HA3 -0.259 3.701 3.960 0.000 0.000 0.255 351 G C -0.078 174.847 174.900 0.042 0.000 1.062 351 G CA -0.178 44.966 45.100 0.074 0.000 0.815 351 G HN 0.264 nan 8.290 nan 0.000 0.497 352 I N 0.312 120.890 120.570 0.013 0.000 2.441 352 I HA 0.568 4.738 4.170 0.000 0.000 0.295 352 I C 1.016 177.055 176.117 -0.130 0.000 0.994 352 I CA -0.415 60.832 61.300 -0.088 0.000 1.144 352 I CB 1.739 39.639 38.000 -0.166 0.000 1.314 352 I HN 0.318 nan 8.210 nan 0.000 0.445 353 S N 0.000 115.595 115.700 -0.175 0.000 2.498 353 S HA 0.000 4.470 4.470 0.000 0.000 0.327 353 S CA 0.000 58.128 58.200 -0.119 0.000 1.107 353 S CB 0.000 63.071 63.200 -0.214 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517