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_D DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GISH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 K N 4.268 124.669 120.400 0.002 0.000 2.443 2 K HA 0.676 4.995 4.320 -0.001 0.000 0.251 2 K C -1.172 175.411 176.600 -0.029 0.000 0.972 2 K CA -0.870 55.409 56.287 -0.013 0.000 0.833 2 K CB 2.726 35.218 32.500 -0.013 0.000 1.317 2 K HN 0.650 nan 8.250 nan 0.000 0.441 3 I N 2.639 123.184 120.570 -0.041 0.000 2.396 3 I HA 0.041 4.210 4.170 -0.001 0.000 0.289 3 I C 1.365 177.452 176.117 -0.050 0.000 1.056 3 I CA 0.148 61.415 61.300 -0.055 0.000 1.365 3 I CB 0.932 38.893 38.000 -0.066 0.000 1.407 3 I HN 0.658 nan 8.210 nan 0.000 0.509 4 K N 4.439 124.807 120.400 -0.053 0.000 2.063 4 K HA 0.027 4.346 4.320 -0.001 0.000 0.204 4 K C 0.503 177.058 176.600 -0.075 0.000 1.039 4 K CA 0.790 57.048 56.287 -0.048 0.000 0.957 4 K CB 0.397 32.879 32.500 -0.030 0.000 0.764 4 K HN 0.589 nan 8.250 nan 0.000 0.447 5 Q N -0.168 119.560 119.800 -0.119 0.000 2.416 5 Q HA 0.351 4.690 4.340 -0.001 0.000 0.281 5 Q C -2.042 173.772 176.000 -0.309 0.000 1.067 5 Q CA -0.774 54.894 55.803 -0.226 0.000 0.809 5 Q CB 2.554 31.115 28.738 -0.295 0.000 1.418 5 Q HN -0.015 nan 8.270 nan 0.000 0.411 6 V N 3.962 123.674 119.914 -0.338 0.000 2.350 6 V HA 0.477 4.597 4.120 -0.001 0.000 0.285 6 V C -0.809 175.111 176.094 -0.289 0.000 1.014 6 V CA -0.728 61.427 62.300 -0.243 0.000 0.831 6 V CB 1.183 32.943 31.823 -0.105 0.000 1.000 6 V HN 0.759 nan 8.190 nan 0.000 0.433 7 H N 3.025 122.103 119.070 0.013 0.000 2.472 7 H HA 0.745 5.301 4.556 -0.001 0.000 0.338 7 H C -0.658 174.684 175.328 0.022 0.000 1.133 7 H CA -0.505 55.555 56.048 0.021 0.000 1.216 7 H CB 2.512 32.294 29.762 0.034 0.000 1.497 7 H HN 0.464 nan 8.280 nan 0.000 0.500 8 V N 4.987 124.987 119.914 0.143 0.000 2.711 8 V HA 0.431 4.551 4.120 -0.001 0.000 0.304 8 V C -0.554 175.572 176.094 0.054 0.000 1.097 8 V CA -0.638 61.709 62.300 0.078 0.000 0.906 8 V CB 1.788 33.637 31.823 0.042 0.000 1.015 8 V HN 0.988 nan 8.190 nan 0.000 0.427 9 R N 5.524 126.045 120.500 0.035 0.000 3.228 9 R HA 1.013 5.352 4.340 -0.001 0.000 0.229 9 R C -0.681 175.620 176.300 0.001 0.000 1.583 9 R CA -0.446 55.663 56.100 0.015 0.000 1.035 9 R CB 1.755 32.058 30.300 0.005 0.000 1.696 9 R HN 1.017 nan 8.270 nan 0.000 0.523 10 A N 0.414 123.230 122.820 -0.007 0.000 2.422 10 A HA 0.548 4.867 4.320 -0.001 0.000 0.302 10 A C -1.153 176.420 177.584 -0.018 0.000 1.041 10 A CA -0.632 51.397 52.037 -0.013 0.000 0.708 10 A CB 1.993 20.986 19.000 -0.012 0.000 1.257 10 A HN 0.622 nan 8.150 nan 0.000 0.414 11 S N 0.863 116.549 115.700 -0.022 0.000 2.607 11 S HA 0.792 5.261 4.470 -0.001 0.000 0.303 11 S C -0.900 173.688 174.600 -0.021 0.000 1.086 11 S CA -0.526 57.659 58.200 -0.025 0.000 0.995 11 S CB 0.884 64.064 63.200 -0.033 0.000 1.084 11 S HN 0.556 nan 8.310 nan 0.000 0.507 12 K N 3.118 123.506 120.400 -0.019 0.000 2.761 12 K HA 0.387 4.706 4.320 -0.001 0.000 0.257 12 K C -1.532 175.060 176.600 -0.012 0.000 1.053 12 K CA -0.037 56.242 56.287 -0.014 0.000 1.035 12 K CB 1.116 33.611 32.500 -0.009 0.000 1.267 12 K HN 0.538 nan 8.250 nan 0.000 0.505 13 I N 3.201 123.763 120.570 -0.013 0.000 2.388 13 I HA 0.185 4.354 4.170 -0.001 0.000 0.281 13 I C 0.182 176.296 176.117 -0.005 0.000 1.046 13 I CA -0.790 60.504 61.300 -0.012 0.000 1.187 13 I CB 1.095 39.085 38.000 -0.017 0.000 1.351 13 I HN 0.402 nan 8.210 nan 0.000 0.472 14 K N 6.260 126.659 120.400 -0.001 0.000 2.494 14 K HA 0.183 4.502 4.320 -0.001 0.000 0.273 14 K C -0.620 175.983 176.600 0.005 0.000 0.970 14 K CA 0.072 56.362 56.287 0.007 0.000 0.963 14 K CB 0.701 33.205 32.500 0.008 0.000 0.913 14 K HN 0.521 nan 8.250 nan 0.000 0.502 15 L N 3.603 124.834 121.223 0.013 0.000 2.416 15 L HA 0.176 4.515 4.340 -0.001 0.000 0.262 15 L C 1.520 178.398 176.870 0.012 0.000 1.093 15 L CA -1.019 53.826 54.840 0.008 0.000 0.801 15 L CB 0.972 43.039 42.059 0.014 0.000 1.191 15 L HN 0.701 nan 8.230 nan 0.000 0.459 16 K N 1.000 121.405 120.400 0.008 0.000 2.173 16 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 16 K C -0.159 176.454 176.600 0.020 0.000 1.046 16 K CA 1.381 57.674 56.287 0.011 0.000 0.929 16 K CB -0.384 32.121 32.500 0.009 0.000 0.720 16 K HN 0.736 nan 8.250 nan 0.000 0.453 17 E N -1.716 118.504 120.200 0.032 0.000 2.431 17 E HA 0.092 4.442 4.350 -0.001 0.000 0.287 17 E C -0.911 175.735 176.600 0.077 0.000 1.032 17 E CA -0.635 55.792 56.400 0.046 0.000 0.839 17 E CB 0.195 29.920 29.700 0.042 0.000 1.218 17 E HN 0.045 nan 8.360 nan 0.000 0.424 18 T N -0.142 114.461 114.554 0.081 0.000 2.902 18 T HA 0.098 4.447 4.350 -0.001 0.000 0.317 18 T C -0.130 174.689 174.700 0.199 0.000 1.064 18 T CA -0.193 61.977 62.100 0.117 0.000 1.130 18 T CB 0.111 69.026 68.868 0.079 0.000 1.073 18 T HN 0.424 nan 8.240 nan 0.000 0.524 19 F N 1.960 121.923 119.950 0.021 0.000 2.444 19 F HA 0.495 5.022 4.527 -0.001 0.000 0.342 19 F C 0.018 175.827 175.800 0.016 0.000 1.121 19 F CA -1.056 56.955 58.000 0.018 0.000 0.997 19 F CB 1.564 40.582 39.000 0.029 0.000 1.130 19 F HN 0.759 nan 8.300 nan 0.000 0.454 20 T N 7.564 121.880 114.554 -0.396 0.000 2.758 20 T HA 0.619 4.968 4.350 -0.001 0.000 0.285 20 T C -0.665 173.689 174.700 -0.576 0.000 0.981 20 T CA -0.258 61.614 62.100 -0.380 0.000 0.965 20 T CB 0.896 69.638 68.868 -0.211 0.000 0.927 20 T HN 0.342 nan 8.240 nan 0.000 0.448 21 I N 1.556 121.858 120.570 -0.447 0.000 3.002 21 I HA 0.556 4.726 4.170 -0.001 0.000 0.310 21 I C 1.272 177.206 176.117 -0.305 0.000 1.087 21 I CA -0.853 60.212 61.300 -0.390 0.000 1.017 21 I CB 1.590 39.400 38.000 -0.317 0.000 1.226 21 I HN 0.645 nan 8.210 nan 0.000 0.443 22 A N 3.876 126.547 122.820 -0.248 0.000 1.978 22 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 22 A C 1.712 179.146 177.584 -0.249 0.000 1.170 22 A CA 1.701 53.613 52.037 -0.209 0.000 0.636 22 A CB -0.776 18.113 19.000 -0.184 0.000 0.810 22 A HN 0.673 nan 8.150 nan 0.000 0.448 23 L N -1.905 119.107 121.223 -0.351 0.000 2.554 23 L HA 0.308 4.647 4.340 -0.001 0.000 0.226 23 L C 1.331 177.745 176.870 -0.759 0.000 1.137 23 L CA 0.394 54.934 54.840 -0.500 0.000 0.863 23 L CB -0.378 41.359 42.059 -0.537 0.000 0.985 23 L HN 0.637 nan 8.230 nan 0.000 0.451 24 G N -0.564 107.859 108.800 -0.628 0.000 2.288 24 G HA2 0.136 4.096 3.960 -0.001 0.000 0.227 24 G HA3 0.136 4.096 3.960 -0.001 0.000 0.227 24 G C -0.827 173.870 174.900 -0.337 0.000 1.339 24 G CA -0.173 44.636 45.100 -0.486 0.000 1.057 24 G HN 0.052 nan 8.290 nan 0.000 0.470 25 T N -2.100 112.365 114.554 -0.150 0.000 2.864 25 T HA 0.778 5.128 4.350 -0.001 0.000 0.299 25 T C -0.995 173.800 174.700 0.159 0.000 1.166 25 T CA -0.307 61.788 62.100 -0.008 0.000 1.007 25 T CB 2.264 71.120 68.868 -0.020 0.000 1.219 25 T HN 1.651 nan 8.240 nan 0.000 0.506 26 I N 0.612 121.298 120.570 0.193 0.000 2.644 26 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 26 I C 0.204 176.414 176.117 0.156 0.000 1.180 26 I CA -0.693 60.726 61.300 0.199 0.000 1.040 26 I CB 2.242 40.389 38.000 0.246 0.000 1.255 26 I HN 0.946 nan 8.210 nan 0.000 0.422 27 E N 3.300 123.563 120.200 0.105 0.000 2.094 27 E HA 0.031 4.380 4.350 -0.001 0.000 0.193 27 E C 1.227 177.861 176.600 0.058 0.000 0.950 27 E CA 0.575 57.022 56.400 0.077 0.000 0.842 27 E CB 0.015 29.748 29.700 0.056 0.000 0.816 27 E HN 0.748 nan 8.360 nan 0.000 0.465 28 S N 1.136 116.863 115.700 0.046 0.000 2.184 28 S HA 0.399 4.869 4.470 -0.001 0.000 0.202 28 S C 0.607 175.220 174.600 0.021 0.000 1.373 28 S CA -0.096 58.120 58.200 0.026 0.000 1.117 28 S CB 0.202 63.413 63.200 0.019 0.000 0.715 28 S HN 0.364 nan 8.310 nan 0.000 0.427 29 A N 0.654 123.478 122.820 0.006 0.000 1.757 29 A HA 0.374 4.693 4.320 -0.001 0.000 0.239 29 A C -1.622 175.953 177.584 -0.015 0.000 1.739 29 A CA -0.783 51.250 52.037 -0.006 0.000 1.801 29 A CB -0.611 18.381 19.000 -0.013 0.000 0.739 29 A HN 0.526 nan 8.150 nan 0.000 0.864 30 D N 2.075 122.464 120.400 -0.018 0.000 2.198 30 D HA 0.634 5.273 4.640 -0.001 0.000 0.245 30 D C 0.329 176.611 176.300 -0.030 0.000 1.079 30 D CA 0.359 54.346 54.000 -0.022 0.000 0.854 30 D CB 1.781 42.570 40.800 -0.018 0.000 1.148 30 D HN 0.671 nan 8.370 nan 0.000 0.456 31 S N -0.595 115.088 115.700 -0.029 0.000 2.588 31 S HA 0.761 5.231 4.470 -0.001 0.000 0.275 31 S C -0.812 173.774 174.600 -0.024 0.000 1.130 31 S CA -1.173 57.009 58.200 -0.030 0.000 0.855 31 S CB 1.925 65.108 63.200 -0.030 0.000 1.116 31 S HN 0.440 nan 8.310 nan 0.000 0.472 32 A N 2.383 125.190 122.820 -0.021 0.000 2.366 32 A HA 0.616 4.935 4.320 -0.001 0.000 0.322 32 A C -0.027 177.557 177.584 -0.000 0.000 1.397 32 A CA -0.732 51.298 52.037 -0.013 0.000 0.984 32 A CB -0.594 18.397 19.000 -0.016 0.000 1.149 32 A HN 0.803 nan 8.150 nan 0.000 0.540 33 I N 2.925 123.496 120.570 0.001 0.000 2.529 33 I HA 0.255 4.425 4.170 -0.001 0.000 0.284 33 I C -0.168 175.976 176.117 0.045 0.000 1.082 33 I CA -0.141 61.168 61.300 0.015 0.000 1.406 33 I CB 1.284 39.276 38.000 -0.013 0.000 1.405 33 I HN 0.296 nan 8.210 nan 0.000 0.548 34 V N 5.546 125.506 119.914 0.076 0.000 2.919 34 V HA 0.457 4.577 4.120 -0.001 0.000 0.316 34 V C -0.374 175.803 176.094 0.139 0.000 1.077 34 V CA -0.739 61.617 62.300 0.092 0.000 0.977 34 V CB 2.079 33.941 31.823 0.065 0.000 1.039 34 V HN 0.691 nan 8.190 nan 0.000 0.441 35 E N 2.724 122.997 120.200 0.123 0.000 2.343 35 E HA 0.468 4.817 4.350 -0.001 0.000 0.260 35 E C -1.490 175.135 176.600 0.041 0.000 0.908 35 E CA -0.326 56.131 56.400 0.095 0.000 0.814 35 E CB 2.279 32.092 29.700 0.189 0.000 1.302 35 E HN 0.535 nan 8.360 nan 0.000 0.408 36 I N 3.530 124.074 120.570 -0.044 0.000 2.304 36 I HA 0.118 4.288 4.170 -0.001 0.000 0.291 36 I C 0.314 176.386 176.117 -0.076 0.000 1.018 36 I CA -0.413 60.847 61.300 -0.067 0.000 1.260 36 I CB 0.838 38.789 38.000 -0.081 0.000 1.390 36 I HN 0.444 nan 8.210 nan 0.000 0.475 37 E N 4.906 125.075 120.200 -0.052 0.000 2.156 37 E HA 0.401 4.750 4.350 -0.001 0.000 0.279 37 E C -0.555 176.017 176.600 -0.046 0.000 0.965 37 E CA -0.828 55.552 56.400 -0.032 0.000 0.789 37 E CB 1.247 30.967 29.700 0.033 0.000 1.098 37 E HN 0.567 nan 8.360 nan 0.000 0.397 38 T N 0.076 114.602 114.554 -0.045 0.000 2.910 38 T HA 0.080 4.430 4.350 -0.001 0.000 0.293 38 T C 0.908 175.594 174.700 -0.023 0.000 1.015 38 T CA -0.617 61.460 62.100 -0.038 0.000 1.094 38 T CB 1.217 70.063 68.868 -0.036 0.000 0.968 38 T HN 0.692 nan 8.240 nan 0.000 0.521 39 E N 0.912 121.100 120.200 -0.020 0.000 2.527 39 E HA -0.137 4.212 4.350 -0.001 0.000 0.204 39 E C 0.983 177.578 176.600 -0.008 0.000 1.132 39 E CA 0.558 56.950 56.400 -0.013 0.000 0.905 39 E CB -0.142 29.551 29.700 -0.012 0.000 0.875 39 E HN 0.864 nan 8.360 nan 0.000 0.548 40 E N -0.224 119.971 120.200 -0.009 0.000 2.601 40 E HA 0.145 4.494 4.350 -0.001 0.000 0.219 40 E C 1.115 177.711 176.600 -0.007 0.000 0.964 40 E CA 0.329 56.725 56.400 -0.006 0.000 1.050 40 E CB 0.818 30.516 29.700 -0.003 0.000 1.068 40 E HN 0.287 nan 8.360 nan 0.000 0.496 41 G N 1.485 110.279 108.800 -0.010 0.000 2.218 41 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 41 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 41 G C 0.160 175.047 174.900 -0.021 0.000 0.994 41 G CA 0.071 45.164 45.100 -0.011 0.000 0.637 41 G HN 0.193 nan 8.290 nan 0.000 0.505 42 L N 1.170 122.376 121.223 -0.029 0.000 2.397 42 L HA 0.608 4.948 4.340 -0.001 0.000 0.271 42 L C 0.261 177.084 176.870 -0.079 0.000 1.148 42 L CA -0.623 54.187 54.840 -0.049 0.000 0.825 42 L CB 1.537 43.568 42.059 -0.047 0.000 1.117 42 L HN -0.031 nan 8.230 nan 0.000 0.456 43 V N 1.810 121.647 119.914 -0.128 0.000 2.483 43 V HA 0.554 4.674 4.120 -0.001 0.000 0.297 43 V C 0.329 176.191 176.094 -0.385 0.000 1.027 43 V CA -0.529 61.641 62.300 -0.217 0.000 0.855 43 V CB 1.757 33.454 31.823 -0.210 0.000 0.995 43 V HN 0.867 nan 8.190 nan 0.000 0.424 44 G N 3.232 111.835 108.800 -0.328 0.000 2.379 44 G HA2 0.599 4.559 3.960 -0.001 0.000 0.327 44 G HA3 0.599 4.559 3.960 -0.001 0.000 0.327 44 G C -1.455 173.254 174.900 -0.318 0.000 1.145 44 G CA -0.316 44.602 45.100 -0.304 0.000 0.905 44 G HN 0.472 nan 8.290 nan 0.000 0.466 45 Y N 1.008 121.322 120.300 0.024 0.000 2.326 45 Y HA 0.586 5.135 4.550 -0.001 0.000 0.337 45 Y C 0.974 176.886 175.900 0.019 0.000 1.023 45 Y CA -0.192 57.919 58.100 0.019 0.000 1.143 45 Y CB 1.981 40.450 38.460 0.015 0.000 1.183 45 Y HN 0.700 nan 8.280 nan 0.000 0.485 46 G N 1.296 110.199 108.800 0.171 0.000 3.209 46 G HA2 0.720 4.679 3.960 -0.001 0.000 0.236 46 G HA3 0.720 4.679 3.960 -0.001 0.000 0.236 46 G C -1.395 173.553 174.900 0.080 0.000 1.329 46 G CA -0.724 44.437 45.100 0.102 0.000 1.015 46 G HN 0.543 nan 8.290 nan 0.000 0.571 47 E N -2.676 117.554 120.200 0.049 0.000 2.374 47 E HA 0.459 4.808 4.350 -0.001 0.000 0.281 47 E C -1.496 175.110 176.600 0.010 0.000 1.170 47 E CA -0.610 55.805 56.400 0.026 0.000 0.919 47 E CB 1.021 30.731 29.700 0.016 0.000 1.218 47 E HN 1.110 nan 8.360 nan 0.000 0.425 48 G N 0.653 109.450 108.800 -0.005 0.000 2.704 48 G HA2 0.560 4.519 3.960 -0.001 0.000 0.279 48 G HA3 0.560 4.519 3.960 -0.001 0.000 0.279 48 G C -0.658 174.220 174.900 -0.037 0.000 1.510 48 G CA -0.147 44.940 45.100 -0.021 0.000 1.144 48 G HN 0.478 nan 8.290 nan 0.000 0.564 49 G N 3.805 112.576 108.800 -0.049 0.000 3.288 49 G HA2 0.622 4.582 3.960 -0.001 0.000 0.337 49 G HA3 0.622 4.582 3.960 -0.001 0.000 0.337 49 G C -2.128 172.722 174.900 -0.084 0.000 1.142 49 G CA -1.362 43.703 45.100 -0.060 0.000 1.304 49 G HN 0.441 nan 8.290 nan 0.000 0.475 50 P HA 0.156 nan 4.420 nan 0.000 0.267 50 P C 0.368 177.578 177.300 -0.151 0.000 1.205 50 P CA 0.171 63.205 63.100 -0.111 0.000 0.765 50 P CB 1.789 33.434 31.700 -0.093 0.000 0.828 51 G N 3.526 112.208 108.800 -0.197 0.000 2.547 51 G HA2 0.207 4.166 3.960 -0.001 0.000 0.327 51 G HA3 0.207 4.166 3.960 -0.001 0.000 0.327 51 G C 0.899 175.590 174.900 -0.349 0.000 1.118 51 G CA -0.618 44.271 45.100 -0.352 0.000 1.022 51 G HN 0.594 nan 8.290 nan 0.000 0.464 52 I N 2.570 122.942 120.570 -0.329 0.000 2.248 52 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 52 I C 1.896 177.976 176.117 -0.061 0.000 1.107 52 I CA 1.302 62.514 61.300 -0.148 0.000 1.373 52 I CB 0.130 38.094 38.000 -0.060 0.000 1.055 52 I HN 0.620 nan 8.210 nan 0.000 0.418 53 F N -1.103 118.880 119.950 0.053 0.000 2.693 53 F HA 0.349 4.875 4.527 -0.000 0.000 0.303 53 F C 1.276 177.122 175.800 0.076 0.000 1.143 53 F CA -0.183 57.850 58.000 0.056 0.000 1.389 53 F CB -0.523 38.497 39.000 0.033 0.000 1.060 53 F HN -0.072 nan 8.300 nan 0.000 0.535 54 I N 0.083 120.709 120.570 0.093 0.000 3.623 54 I HA -0.038 4.131 4.170 -0.001 0.000 0.253 54 I C 2.141 178.417 176.117 0.265 0.000 1.144 54 I CA 0.991 62.395 61.300 0.174 0.000 1.461 54 I CB 0.095 38.108 38.000 0.023 0.000 1.575 54 I HN 0.195 nan 8.210 nan 0.000 0.445 55 T N -2.195 112.459 114.554 0.167 0.000 3.023 55 T HA 0.299 4.648 4.350 -0.001 0.000 0.253 55 T C 1.493 176.391 174.700 0.329 0.000 1.038 55 T CA 0.561 62.867 62.100 0.343 0.000 0.962 55 T CB 0.810 69.781 68.868 0.172 0.000 1.018 55 T HN 0.530 nan 8.240 nan 0.000 0.521 56 G N 1.455 110.361 108.800 0.176 0.000 2.162 56 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 56 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 56 G C -0.240 174.722 174.900 0.104 0.000 0.976 56 G CA 0.142 45.331 45.100 0.149 0.000 0.655 56 G HN 0.668 nan 8.290 nan 0.000 0.533 57 E N 1.121 121.351 120.200 0.051 0.000 2.354 57 E HA 0.473 4.822 4.350 -0.001 0.000 0.269 57 E C 0.715 177.295 176.600 -0.032 0.000 1.036 57 E CA 0.502 56.894 56.400 -0.014 0.000 0.876 57 E CB 0.776 30.429 29.700 -0.079 0.000 1.009 57 E HN 0.431 nan 8.360 nan 0.000 0.416 58 T N -0.060 114.476 114.554 -0.031 0.000 2.885 58 T HA 0.217 4.566 4.350 -0.001 0.000 0.285 58 T C 0.685 175.360 174.700 -0.042 0.000 1.019 58 T CA -0.894 61.188 62.100 -0.030 0.000 1.010 58 T CB 1.313 70.173 68.868 -0.013 0.000 1.022 58 T HN 0.290 nan 8.240 nan 0.000 0.466 59 L N 2.526 123.727 121.223 -0.038 0.000 2.012 59 L HA 0.092 4.431 4.340 -0.001 0.000 0.210 59 L C 2.782 179.630 176.870 -0.038 0.000 1.073 59 L CA 2.554 57.371 54.840 -0.038 0.000 0.748 59 L CB -1.326 40.715 42.059 -0.030 0.000 0.891 59 L HN 0.972 nan 8.230 nan 0.000 0.431 60 A N -1.053 121.749 122.820 -0.030 0.000 2.024 60 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 60 A C 2.250 179.808 177.584 -0.043 0.000 1.164 60 A CA 1.611 53.629 52.037 -0.031 0.000 0.643 60 A CB -1.291 17.696 19.000 -0.021 0.000 0.806 60 A HN 0.553 nan 8.150 nan 0.000 0.451 61 G N -1.598 107.174 108.800 -0.048 0.000 2.417 61 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.212 61 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.212 61 G C 1.523 176.366 174.900 -0.095 0.000 1.187 61 G CA 1.269 46.330 45.100 -0.065 0.000 0.804 61 G HN 0.377 nan 8.290 nan 0.000 0.534 62 T N 1.716 116.218 114.554 -0.087 0.000 2.737 62 T HA -0.097 4.252 4.350 -0.001 0.000 0.269 62 T C 2.392 177.035 174.700 -0.095 0.000 1.040 62 T CA 1.067 63.110 62.100 -0.095 0.000 1.142 62 T CB -0.195 68.630 68.868 -0.072 0.000 0.861 62 T HN 0.118 nan 8.240 nan 0.000 0.456 63 L N 0.414 121.592 121.223 -0.075 0.000 2.044 63 L HA 0.008 4.348 4.340 -0.001 0.000 0.205 63 L C 2.751 179.567 176.870 -0.089 0.000 1.075 63 L CA 1.304 56.105 54.840 -0.064 0.000 0.747 63 L CB -0.507 41.527 42.059 -0.042 0.000 0.903 63 L HN 0.282 nan 8.230 nan 0.000 0.435 64 E N -0.300 119.843 120.200 -0.095 0.000 2.265 64 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 64 E C 1.688 178.177 176.600 -0.186 0.000 0.996 64 E CA 1.563 57.897 56.400 -0.110 0.000 0.832 64 E CB 0.165 29.812 29.700 -0.089 0.000 0.756 64 E HN 0.429 nan 8.360 nan 0.000 0.491 65 T N 0.644 115.046 114.554 -0.252 0.000 2.866 65 T HA 0.043 4.392 4.350 -0.001 0.000 0.250 65 T C 1.872 176.234 174.700 -0.564 0.000 1.033 65 T CA 0.728 62.532 62.100 -0.494 0.000 1.145 65 T CB -0.121 68.450 68.868 -0.495 0.000 0.866 65 T HN 0.145 nan 8.240 nan 0.000 0.434 66 I N 1.324 121.734 120.570 -0.266 0.000 2.315 66 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 66 I C 2.554 178.644 176.117 -0.046 0.000 1.125 66 I CA 1.484 62.740 61.300 -0.073 0.000 1.392 66 I CB -0.325 37.668 38.000 -0.012 0.000 1.065 66 I HN 0.377 nan 8.210 nan 0.000 0.424 67 E N 0.437 120.580 120.200 -0.094 0.000 2.112 67 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 67 E C 2.346 178.910 176.600 -0.060 0.000 0.979 67 E CA 0.764 57.131 56.400 -0.055 0.000 0.814 67 E CB 0.037 29.707 29.700 -0.052 0.000 0.762 67 E HN 0.469 nan 8.360 nan 0.000 0.460 68 L N 0.199 121.337 121.223 -0.143 0.000 2.083 68 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 68 L C 2.194 179.081 176.870 0.027 0.000 1.083 68 L CA 0.775 55.549 54.840 -0.111 0.000 0.752 68 L CB -0.294 41.634 42.059 -0.218 0.000 0.899 68 L HN 0.122 nan 8.230 nan 0.000 0.433 69 F N 0.283 120.207 119.950 -0.042 0.000 2.128 69 F HA -0.009 4.518 4.527 -0.001 0.000 0.295 69 F C 2.571 178.335 175.800 -0.060 0.000 1.100 69 F CA 0.807 58.775 58.000 -0.054 0.000 1.260 69 F CB -1.667 37.294 39.000 -0.067 0.000 1.009 69 F HN -0.001 nan 8.300 nan 0.000 0.476 70 G N -0.309 108.576 108.800 0.140 0.000 2.505 70 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.220 70 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.220 70 G C 1.558 176.462 174.900 0.007 0.000 1.145 70 G CA 0.788 45.911 45.100 0.038 0.000 0.761 70 G HN 0.267 nan 8.290 nan 0.000 0.571 71 Q N 0.104 119.912 119.800 0.015 0.000 2.311 71 Q HA 0.178 4.518 4.340 -0.001 0.000 0.203 71 Q C 2.743 178.748 176.000 0.009 0.000 0.954 71 Q CA 1.002 56.805 55.803 0.000 0.000 0.885 71 Q CB -0.260 28.478 28.738 -0.001 0.000 0.963 71 Q HN 0.504 nan 8.270 nan 0.000 0.471 72 A N 1.049 123.889 122.820 0.035 0.000 2.067 72 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 72 A C 1.898 179.479 177.584 -0.005 0.000 1.156 72 A CA 0.591 52.645 52.037 0.028 0.000 0.683 72 A CB -0.377 18.664 19.000 0.068 0.000 0.808 72 A HN 0.446 nan 8.150 nan 0.000 0.455 73 I N -3.579 116.980 120.570 -0.018 0.000 3.783 73 I HA 0.321 4.490 4.170 -0.001 0.000 0.310 73 I C 0.076 176.165 176.117 -0.045 0.000 1.274 73 I CA -0.349 60.923 61.300 -0.047 0.000 1.294 73 I CB -0.120 37.836 38.000 -0.074 0.000 1.051 73 I HN -0.039 nan 8.210 nan 0.000 0.435 74 I N 4.090 124.637 120.570 -0.038 0.000 2.906 74 I HA -0.018 4.151 4.170 -0.001 0.000 0.301 74 I C 1.451 177.547 176.117 -0.034 0.000 1.221 74 I CA 1.697 62.972 61.300 -0.041 0.000 1.435 74 I CB -0.068 37.909 38.000 -0.038 0.000 1.345 74 I HN 0.628 nan 8.210 nan 0.000 0.558 75 G N 5.211 113.990 108.800 -0.035 0.000 2.157 75 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.239 75 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.239 75 G C -0.057 174.828 174.900 -0.026 0.000 0.982 75 G CA -0.491 44.593 45.100 -0.026 0.000 0.650 75 G HN 0.470 nan 8.290 nan 0.000 0.527 76 L N 0.264 121.466 121.223 -0.035 0.000 2.344 76 L HA 0.510 4.849 4.340 -0.001 0.000 0.272 76 L C 0.423 177.273 176.870 -0.033 0.000 1.035 76 L CA -1.234 53.585 54.840 -0.035 0.000 0.807 76 L CB 1.244 43.273 42.059 -0.050 0.000 1.237 76 L HN 0.108 nan 8.230 nan 0.000 0.442 77 N N 1.918 120.608 118.700 -0.016 0.000 2.488 77 N HA 0.152 4.892 4.740 -0.001 0.000 0.274 77 N C -1.994 173.497 175.510 -0.032 0.000 1.111 77 N CA -1.600 51.456 53.050 0.010 0.000 0.974 77 N CB 1.814 40.338 38.487 0.062 0.000 1.089 77 N HN 0.252 nan 8.380 nan 0.000 0.465 78 P HA -0.042 nan 4.420 nan 0.000 0.221 78 P C 0.631 177.726 177.300 -0.342 0.000 1.145 78 P CA 1.043 64.004 63.100 -0.231 0.000 0.795 78 P CB 0.045 31.566 31.700 -0.298 0.000 0.775 79 F N -1.394 118.477 119.950 -0.132 0.000 2.615 79 F HA 0.040 4.567 4.527 -0.001 0.000 0.297 79 F C 1.455 177.181 175.800 -0.124 0.000 1.124 79 F CA 0.605 58.519 58.000 -0.143 0.000 1.451 79 F CB -0.628 38.310 39.000 -0.103 0.000 1.103 79 F HN -0.138 nan 8.300 nan 0.000 0.569 80 N N 1.422 120.146 118.700 0.040 0.000 3.111 80 N HA -0.042 4.698 4.740 -0.001 0.000 0.302 80 N C 1.486 176.960 175.510 -0.059 0.000 1.317 80 N CA 0.118 53.170 53.050 0.002 0.000 1.151 80 N CB -0.581 37.903 38.487 -0.006 0.000 1.456 80 N HN 0.173 nan 8.380 nan 0.000 0.547 81 I N 0.371 120.889 120.570 -0.087 0.000 2.399 81 I HA -0.227 3.943 4.170 -0.001 0.000 0.254 81 I C 1.831 177.858 176.117 -0.151 0.000 1.146 81 I CA 1.407 62.634 61.300 -0.120 0.000 1.412 81 I CB 0.153 38.087 38.000 -0.110 0.000 1.076 81 I HN 0.269 nan 8.210 nan 0.000 0.432 82 E N 0.542 120.686 120.200 -0.094 0.000 2.007 82 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 82 E C 2.199 178.763 176.600 -0.060 0.000 0.999 82 E CA 1.498 57.853 56.400 -0.074 0.000 0.811 82 E CB -0.466 29.246 29.700 0.020 0.000 0.762 82 E HN 0.535 nan 8.360 nan 0.000 0.450 83 K N 0.838 121.211 120.400 -0.045 0.000 2.097 83 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 83 K C 2.287 178.839 176.600 -0.081 0.000 1.049 83 K CA 0.850 57.110 56.287 -0.045 0.000 0.933 83 K CB -0.148 32.331 32.500 -0.036 0.000 0.717 83 K HN 0.028 nan 8.250 nan 0.000 0.442 84 I N 0.625 121.123 120.570 -0.120 0.000 2.099 84 I HA -0.329 3.841 4.170 -0.001 0.000 0.239 84 I C 2.414 178.374 176.117 -0.262 0.000 1.066 84 I CA 1.396 62.577 61.300 -0.198 0.000 1.324 84 I CB -0.578 37.275 38.000 -0.245 0.000 1.037 84 I HN 0.348 nan 8.210 nan 0.000 0.401 85 H N 0.351 119.277 119.070 -0.240 0.000 2.457 85 H HA -0.201 4.355 4.556 -0.001 0.000 0.297 85 H C 2.128 177.357 175.328 -0.165 0.000 1.092 85 H CA 1.693 57.602 56.048 -0.231 0.000 1.309 85 H CB -0.084 29.521 29.762 -0.262 0.000 1.382 85 H HN 0.503 nan 8.280 nan 0.000 0.535 86 E N 0.896 121.084 120.200 -0.021 0.000 2.106 86 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 86 E C 2.167 178.741 176.600 -0.042 0.000 0.984 86 E CA 0.941 57.334 56.400 -0.013 0.000 0.806 86 E CB 0.200 29.895 29.700 -0.008 0.000 0.750 86 E HN 0.142 nan 8.360 nan 0.000 0.458 87 V N 1.405 121.266 119.914 -0.089 0.000 2.379 87 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 87 V C 2.512 178.533 176.094 -0.121 0.000 1.044 87 V CA 1.767 64.016 62.300 -0.085 0.000 1.036 87 V CB -0.459 31.308 31.823 -0.094 0.000 0.664 87 V HN 0.347 nan 8.190 nan 0.000 0.453 88 M N -0.128 119.278 119.600 -0.322 0.000 2.099 88 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 88 M C 1.963 178.191 176.300 -0.119 0.000 1.067 88 M CA 1.778 56.711 55.300 -0.612 0.000 1.124 88 M CB -0.812 31.038 32.600 -1.250 0.000 1.353 88 M HN 0.272 nan 8.290 nan 0.000 0.410 89 D N 0.530 120.893 120.400 -0.061 0.000 2.265 89 D HA -0.126 4.513 4.640 -0.001 0.000 0.208 89 D C 1.950 178.297 176.300 0.079 0.000 0.977 89 D CA 0.970 55.003 54.000 0.056 0.000 0.871 89 D CB -0.283 40.554 40.800 0.062 0.000 0.925 89 D HN 0.114 nan 8.370 nan 0.000 0.485 90 K N 0.454 120.888 120.400 0.056 0.000 2.228 90 K HA 0.066 4.386 4.320 -0.001 0.000 0.202 90 K C 2.015 178.674 176.600 0.098 0.000 1.051 90 K CA 0.198 56.524 56.287 0.064 0.000 0.960 90 K CB -0.003 32.521 32.500 0.040 0.000 0.743 90 K HN 0.243 nan 8.250 nan 0.000 0.458 91 I N 0.261 120.927 120.570 0.159 0.000 2.296 91 I HA -0.126 4.043 4.170 -0.001 0.000 0.242 91 I C 0.718 176.941 176.117 0.177 0.000 1.087 91 I CA 0.476 61.897 61.300 0.202 0.000 1.393 91 I CB -0.005 38.215 38.000 0.366 0.000 1.093 91 I HN -0.012 nan 8.210 nan 0.000 0.421 92 S N 0.515 116.365 115.700 0.250 0.000 2.552 92 S HA 0.598 5.068 4.470 -0.001 0.000 0.314 92 S C 0.352 175.069 174.600 0.195 0.000 1.099 92 S CA -0.502 57.806 58.200 0.180 0.000 1.070 92 S CB 1.916 65.198 63.200 0.137 0.000 0.998 92 S HN 0.224 nan 8.310 nan 0.000 0.474 93 A N 2.366 125.290 122.820 0.173 0.000 2.259 93 A HA 0.358 4.677 4.320 -0.001 0.000 0.212 93 A C 0.258 178.028 177.584 0.310 0.000 1.178 93 A CA 0.550 52.702 52.037 0.192 0.000 0.734 93 A CB -0.673 18.415 19.000 0.147 0.000 0.774 93 A HN 1.322 nan 8.150 nan 0.000 0.481 94 F N -2.295 117.719 119.950 0.106 0.000 2.775 94 F HA 0.462 4.989 4.527 -0.001 0.000 0.339 94 F C -0.733 175.134 175.800 0.113 0.000 1.159 94 F CA -0.350 57.717 58.000 0.112 0.000 1.145 94 F CB 0.440 39.496 39.000 0.094 0.000 1.408 94 F HN 0.290 nan 8.300 nan 0.000 0.597 95 A N 7.248 129.764 122.820 -0.507 0.000 2.778 95 A HA 0.373 4.693 4.320 -0.001 0.000 0.249 95 A C -2.602 174.837 177.584 -0.243 0.000 1.317 95 A CA -0.336 51.437 52.037 -0.440 0.000 1.170 95 A CB -0.240 18.676 19.000 -0.140 0.000 1.341 95 A HN 0.385 nan 8.150 nan 0.000 0.785 96 P HA -0.144 nan 4.420 nan 0.000 0.220 96 P C 1.464 178.713 177.300 -0.085 0.000 1.148 96 P CA 1.732 64.755 63.100 -0.129 0.000 0.803 96 P CB 0.274 31.902 31.700 -0.118 0.000 0.782 97 A N 0.486 123.231 122.820 -0.125 0.000 1.929 97 A HA 0.088 4.407 4.320 -0.001 0.000 0.216 97 A C 2.498 180.070 177.584 -0.021 0.000 1.176 97 A CA 1.681 53.671 52.037 -0.079 0.000 0.628 97 A CB -1.373 17.567 19.000 -0.100 0.000 0.816 97 A HN 0.228 nan 8.150 nan 0.000 0.444 98 A N 0.400 123.222 122.820 0.003 0.000 1.855 98 A HA -0.148 4.171 4.320 -0.001 0.000 0.215 98 A C 2.084 179.783 177.584 0.192 0.000 1.191 98 A CA 1.749 53.843 52.037 0.096 0.000 0.613 98 A CB -0.515 18.533 19.000 0.080 0.000 0.829 98 A HN 0.513 nan 8.150 nan 0.000 0.442 99 K N -0.058 120.466 120.400 0.207 0.000 2.103 99 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 99 K C 2.222 178.836 176.600 0.024 0.000 1.048 99 K CA 1.175 57.489 56.287 0.045 0.000 0.930 99 K CB -0.376 32.142 32.500 0.030 0.000 0.716 99 K HN 0.445 nan 8.250 nan 0.000 0.444 100 A N 1.709 124.559 122.820 0.050 0.000 1.933 100 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 100 A C 2.420 180.024 177.584 0.034 0.000 1.175 100 A CA 1.770 53.832 52.037 0.042 0.000 0.628 100 A CB -0.661 18.347 19.000 0.013 0.000 0.814 100 A HN 0.336 nan 8.150 nan 0.000 0.444 101 A N 0.065 122.905 122.820 0.035 0.000 1.877 101 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 101 A C 2.056 179.661 177.584 0.035 0.000 1.186 101 A CA 1.670 53.730 52.037 0.038 0.000 0.620 101 A CB -0.474 18.551 19.000 0.042 0.000 0.822 101 A HN 0.406 nan 8.150 nan 0.000 0.443 102 I N 0.311 120.893 120.570 0.020 0.000 2.163 102 I HA -0.197 3.972 4.170 -0.001 0.000 0.240 102 I C 2.358 178.451 176.117 -0.039 0.000 1.081 102 I CA 1.802 63.087 61.300 -0.026 0.000 1.353 102 I CB -1.446 36.498 38.000 -0.092 0.000 1.054 102 I HN 0.489 nan 8.210 nan 0.000 0.407 103 D N 1.466 121.837 120.400 -0.049 0.000 2.127 103 D HA -0.241 4.398 4.640 -0.001 0.000 0.190 103 D C 2.253 178.667 176.300 0.190 0.000 1.000 103 D CA 1.868 55.913 54.000 0.075 0.000 0.839 103 D CB -0.058 40.846 40.800 0.173 0.000 0.955 103 D HN 0.328 nan 8.370 nan 0.000 0.446 104 I N 1.043 121.678 120.570 0.108 0.000 2.264 104 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 104 I C 2.749 178.932 176.117 0.110 0.000 1.111 104 I CA 1.010 62.371 61.300 0.103 0.000 1.382 104 I CB -0.336 37.701 38.000 0.061 0.000 1.060 104 I HN 0.044 nan 8.210 nan 0.000 0.418 105 A N 0.160 123.020 122.820 0.065 0.000 1.858 105 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 105 A C 2.485 180.056 177.584 -0.021 0.000 1.190 105 A CA 1.810 53.859 52.037 0.021 0.000 0.617 105 A CB -1.230 17.768 19.000 -0.004 0.000 0.827 105 A HN 0.523 nan 8.150 nan 0.000 0.443 106 C N -2.111 117.170 119.300 -0.031 0.000 2.413 106 C HA -0.151 4.308 4.460 -0.001 0.000 0.276 106 C C 2.528 177.403 174.990 -0.193 0.000 1.236 106 C CA 1.064 60.002 59.018 -0.135 0.000 1.735 106 C CB -1.738 25.908 27.740 -0.156 0.000 2.031 106 C HN 0.687 nan 8.230 nan 0.000 0.474 107 Y N 0.904 121.125 120.300 -0.131 0.000 2.224 107 Y HA -0.167 4.382 4.550 -0.001 0.000 0.289 107 Y C 2.207 178.022 175.900 -0.142 0.000 1.146 107 Y CA 2.104 60.125 58.100 -0.131 0.000 1.182 107 Y CB -0.566 37.864 38.460 -0.050 0.000 0.983 107 Y HN 0.376 nan 8.280 nan 0.000 0.524 108 D N -0.106 120.319 120.400 0.042 0.000 2.117 108 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 108 D C 2.052 178.301 176.300 -0.085 0.000 0.987 108 D CA 1.269 55.264 54.000 -0.007 0.000 0.829 108 D CB -0.263 40.550 40.800 0.022 0.000 0.961 108 D HN 0.266 nan 8.370 nan 0.000 0.460 109 L N -0.354 120.784 121.223 -0.143 0.000 1.989 109 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 109 L C 2.769 179.489 176.870 -0.250 0.000 1.071 109 L CA 1.151 55.880 54.840 -0.186 0.000 0.749 109 L CB -0.473 41.455 42.059 -0.218 0.000 0.890 109 L HN 0.196 nan 8.230 nan 0.000 0.431 110 M N -0.500 118.825 119.600 -0.460 0.000 2.088 110 M HA -0.223 4.256 4.480 -0.001 0.000 0.256 110 M C 2.305 178.517 176.300 -0.147 0.000 1.071 110 M CA 2.172 57.076 55.300 -0.660 0.000 1.097 110 M CB -1.101 31.004 32.600 -0.825 0.000 1.315 110 M HN 0.419 nan 8.290 nan 0.000 0.406 111 G N -0.542 108.191 108.800 -0.111 0.000 2.440 111 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 111 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 111 G C 1.370 176.254 174.900 -0.028 0.000 1.154 111 G CA 0.816 45.883 45.100 -0.055 0.000 0.767 111 G HN 0.518 nan 8.290 nan 0.000 0.552 112 Q N -0.302 119.476 119.800 -0.037 0.000 1.990 112 Q HA -0.041 4.298 4.340 -0.001 0.000 0.200 112 Q C 2.163 178.174 176.000 0.018 0.000 0.980 112 Q CA 1.289 57.083 55.803 -0.015 0.000 0.832 112 Q CB -0.147 28.572 28.738 -0.031 0.000 0.897 112 Q HN 0.280 nan 8.270 nan 0.000 0.427 113 K N 0.161 120.586 120.400 0.042 0.000 2.665 113 K HA -0.025 4.295 4.320 -0.001 0.000 0.196 113 K C 0.339 177.032 176.600 0.155 0.000 1.021 113 K CA 0.729 57.084 56.287 0.113 0.000 1.066 113 K CB -0.187 32.431 32.500 0.198 0.000 0.849 113 K HN 0.257 nan 8.250 nan 0.000 0.500 114 A N -0.848 122.038 122.820 0.111 0.000 2.480 114 A HA 0.145 4.464 4.320 -0.001 0.000 0.191 114 A C -0.313 177.289 177.584 0.030 0.000 1.503 114 A CA 0.051 52.138 52.037 0.083 0.000 1.110 114 A CB 0.180 19.260 19.000 0.133 0.000 1.401 114 A HN 0.358 nan 8.150 nan 0.000 0.533 115 Q N -0.624 119.187 119.800 0.019 0.000 2.470 115 Q HA -0.157 4.182 4.340 -0.001 0.000 0.294 115 Q C -1.167 174.821 176.000 -0.020 0.000 1.356 115 Q CA 0.864 56.667 55.803 -0.000 0.000 0.805 115 Q CB -1.851 26.888 28.738 0.002 0.000 1.157 115 Q HN 0.642 nan 8.270 nan 0.000 0.431 116 L N 0.289 121.489 121.223 -0.039 0.000 2.431 116 L HA 0.609 4.949 4.340 -0.001 0.000 0.266 116 L C -2.140 174.639 176.870 -0.151 0.000 0.978 116 L CA -2.263 52.522 54.840 -0.091 0.000 0.822 116 L CB 1.953 43.964 42.059 -0.079 0.000 1.310 116 L HN -0.116 nan 8.230 nan 0.000 0.409 117 P HA -0.003 nan 4.420 nan 0.000 0.271 117 P C 0.654 177.703 177.300 -0.417 0.000 1.218 117 P CA -0.443 62.478 63.100 -0.300 0.000 0.780 117 P CB 1.348 32.852 31.700 -0.326 0.000 0.901 118 L N 4.165 125.109 121.223 -0.465 0.000 2.089 118 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 118 L C 2.354 179.120 176.870 -0.173 0.000 1.079 118 L CA 2.026 56.648 54.840 -0.364 0.000 0.758 118 L CB -1.893 39.874 42.059 -0.488 0.000 0.891 118 L HN 0.469 nan 8.230 nan 0.000 0.433 119 Y N -2.182 118.087 120.300 -0.052 0.000 2.574 119 Y HA -0.054 4.495 4.550 -0.001 0.000 0.294 119 Y C 2.025 177.988 175.900 0.105 0.000 1.142 119 Y CA 0.709 58.901 58.100 0.153 0.000 1.314 119 Y CB -0.971 37.678 38.460 0.315 0.000 0.991 119 Y HN 0.266 nan 8.280 nan 0.000 0.555 120 Q N 0.663 120.294 119.800 -0.282 0.000 2.212 120 Q HA 0.130 4.469 4.340 -0.001 0.000 0.199 120 Q C 1.902 177.900 176.000 -0.002 0.000 0.950 120 Q CA 0.890 56.603 55.803 -0.150 0.000 0.863 120 Q CB 0.055 28.625 28.738 -0.280 0.000 0.944 120 Q HN 0.620 nan 8.270 nan 0.000 0.465 121 L N 0.148 121.376 121.223 0.007 0.000 2.591 121 L HA 0.095 4.434 4.340 -0.001 0.000 0.228 121 L C 1.401 178.347 176.870 0.127 0.000 1.133 121 L CA 0.189 55.074 54.840 0.075 0.000 0.880 121 L CB 0.159 42.272 42.059 0.090 0.000 1.033 121 L HN 0.053 nan 8.230 nan 0.000 0.450 122 L N -1.249 120.054 121.223 0.134 0.000 2.857 122 L HA 0.392 4.732 4.340 -0.001 0.000 0.249 122 L C 1.235 178.188 176.870 0.137 0.000 1.172 122 L CA 0.465 55.391 54.840 0.143 0.000 0.980 122 L CB 0.531 42.674 42.059 0.140 0.000 1.299 122 L HN 0.317 nan 8.230 nan 0.000 0.535 123 G N -1.034 107.855 108.800 0.148 0.000 3.006 123 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.195 123 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.195 123 G C 0.951 175.974 174.900 0.204 0.000 1.034 123 G CA -0.138 45.054 45.100 0.154 0.000 0.807 123 G HN 0.289 nan 8.290 nan 0.000 0.469 124 G N -0.306 108.651 108.800 0.263 0.000 2.187 124 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.261 124 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.261 124 G C 0.926 175.979 174.900 0.255 0.000 1.000 124 G CA 1.403 46.688 45.100 0.309 0.000 0.718 124 G HN 1.437 nan 8.290 nan 0.000 0.519 125 Y N 0.686 121.052 120.300 0.109 0.000 2.224 125 Y HA 0.266 4.815 4.550 -0.001 0.000 0.289 125 Y C 1.354 177.268 175.900 0.022 0.000 1.146 125 Y CA 1.977 60.111 58.100 0.057 0.000 1.182 125 Y CB 0.305 38.788 38.460 0.039 0.000 0.983 125 Y HN 0.436 nan 8.280 nan 0.000 0.524 126 D N -2.431 117.963 120.400 -0.011 0.000 2.615 126 D HA 0.141 4.780 4.640 -0.001 0.000 0.267 126 D C -0.627 175.475 176.300 -0.330 0.000 1.236 126 D CA -0.373 53.529 54.000 -0.163 0.000 0.839 126 D CB 0.593 41.326 40.800 -0.112 0.000 1.380 126 D HN 0.072 nan 8.370 nan 0.000 0.433 127 N N 0.744 119.190 118.700 -0.423 0.000 2.200 127 N HA 0.073 4.813 4.740 -0.001 0.000 0.224 127 N C -0.553 174.698 175.510 -0.432 0.000 1.179 127 N CA -0.161 52.421 53.050 -0.780 0.000 0.877 127 N CB 0.486 38.627 38.487 -0.575 0.000 1.072 127 N HN 0.603 nan 8.380 nan 0.000 0.519 128 Q N -1.312 118.330 119.800 -0.263 0.000 2.565 128 Q HA 0.699 5.039 4.340 -0.001 0.000 0.294 128 Q C -1.777 174.155 176.000 -0.112 0.000 1.005 128 Q CA -1.127 54.578 55.803 -0.162 0.000 0.771 128 Q CB 2.483 31.151 28.738 -0.116 0.000 1.486 128 Q HN -0.111 nan 8.270 nan 0.000 0.422 129 V N 1.326 121.193 119.914 -0.077 0.000 2.752 129 V HA 0.486 4.605 4.120 -0.001 0.000 0.302 129 V C -1.680 174.397 176.094 -0.028 0.000 1.133 129 V CA -0.604 61.670 62.300 -0.044 0.000 0.919 129 V CB 1.858 33.657 31.823 -0.039 0.000 1.026 129 V HN 0.843 nan 8.190 nan 0.000 0.429 130 I N 5.977 126.536 120.570 -0.019 0.000 2.325 130 I HA 0.401 4.570 4.170 -0.001 0.000 0.291 130 I C 0.582 176.703 176.117 0.007 0.000 1.019 130 I CA 0.175 61.466 61.300 -0.016 0.000 1.302 130 I CB 1.600 39.589 38.000 -0.018 0.000 1.401 130 I HN 0.737 nan 8.210 nan 0.000 0.485 131 T N 3.927 118.496 114.554 0.025 0.000 2.919 131 T HA 0.428 4.778 4.350 -0.001 0.000 0.282 131 T C -0.723 174.066 174.700 0.148 0.000 1.020 131 T CA -0.576 61.552 62.100 0.047 0.000 0.994 131 T CB 1.562 70.431 68.868 0.001 0.000 1.180 131 T HN 0.734 nan 8.240 nan 0.000 0.566 132 D N 0.022 120.486 120.400 0.107 0.000 2.506 132 D HA 0.554 5.193 4.640 -0.001 0.000 0.254 132 D C -0.853 175.411 176.300 -0.059 0.000 1.089 132 D CA -0.745 53.342 54.000 0.144 0.000 1.050 132 D CB 0.818 41.643 40.800 0.042 0.000 1.221 132 D HN 0.559 nan 8.370 nan 0.000 0.589 133 I N -0.371 120.036 120.570 -0.272 0.000 2.466 133 I HA 0.293 4.463 4.170 -0.001 0.000 0.289 133 I C -0.964 174.997 176.117 -0.259 0.000 1.026 133 I CA -0.544 60.466 61.300 -0.484 0.000 1.078 133 I CB 1.798 39.207 38.000 -0.985 0.000 1.249 133 I HN 0.341 nan 8.210 nan 0.000 0.429 134 T N 8.162 122.604 114.554 -0.188 0.000 2.743 134 T HA 0.247 4.597 4.350 -0.001 0.000 0.290 134 T C -0.112 174.636 174.700 0.080 0.000 0.908 134 T CA -0.216 61.872 62.100 -0.019 0.000 1.092 134 T CB -0.024 68.888 68.868 0.073 0.000 0.882 134 T HN 0.209 nan 8.240 nan 0.000 0.531 135 L N 4.628 125.887 121.223 0.060 0.000 2.325 135 L HA 0.381 4.720 4.340 -0.001 0.000 0.284 135 L C 1.244 178.186 176.870 0.120 0.000 1.089 135 L CA 0.243 55.127 54.840 0.075 0.000 0.836 135 L CB -0.022 42.041 42.059 0.008 0.000 1.184 135 L HN 0.745 nan 8.230 nan 0.000 0.444 136 G N 4.771 113.704 108.800 0.222 0.000 2.732 136 G HA2 0.185 4.144 3.960 -0.001 0.000 0.244 136 G HA3 0.185 4.144 3.960 -0.001 0.000 0.244 136 G C 0.202 175.044 174.900 -0.097 0.000 1.226 136 G CA -0.674 44.411 45.100 -0.025 0.000 0.860 136 G HN 0.570 nan 8.290 nan 0.000 0.583 137 I N 1.172 121.626 120.570 -0.194 0.000 2.471 137 I HA 0.183 4.352 4.170 -0.001 0.000 0.286 137 I C 0.454 176.524 176.117 -0.077 0.000 1.079 137 I CA 0.453 61.678 61.300 -0.125 0.000 1.398 137 I CB 0.601 38.510 38.000 -0.152 0.000 1.403 137 I HN 0.510 nan 8.210 nan 0.000 0.530 138 D N 4.187 124.558 120.400 -0.047 0.000 3.831 138 D HA 0.210 4.850 4.640 -0.001 0.000 0.327 138 D C -0.939 175.346 176.300 -0.024 0.000 1.505 138 D CA -0.406 53.575 54.000 -0.031 0.000 0.976 138 D CB 1.351 42.140 40.800 -0.018 0.000 1.421 138 D HN 0.265 nan 8.370 nan 0.000 0.624 139 E N 1.431 121.619 120.200 -0.019 0.000 2.319 139 E HA 0.236 4.586 4.350 -0.001 0.000 0.268 139 E C -1.592 174.996 176.600 -0.020 0.000 1.050 139 E CA -1.483 54.906 56.400 -0.018 0.000 0.878 139 E CB 1.235 30.926 29.700 -0.015 0.000 1.066 139 E HN 0.218 nan 8.360 nan 0.000 0.406 140 P HA -0.216 nan 4.420 nan 0.000 0.217 140 P C 0.672 177.954 177.300 -0.031 0.000 1.148 140 P CA 1.519 64.600 63.100 -0.031 0.000 0.828 140 P CB 0.343 32.023 31.700 -0.033 0.000 0.783 141 N N -0.298 118.387 118.700 -0.024 0.000 2.402 141 N HA -0.041 4.699 4.740 -0.001 0.000 0.174 141 N C 1.692 177.192 175.510 -0.017 0.000 1.027 141 N CA 0.652 53.690 53.050 -0.021 0.000 0.891 141 N CB -1.260 37.217 38.487 -0.016 0.000 1.016 141 N HN 0.025 nan 8.380 nan 0.000 0.439 142 V N 2.192 122.097 119.914 -0.015 0.000 2.261 142 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 142 V C 2.709 178.796 176.094 -0.011 0.000 1.047 142 V CA 1.803 64.097 62.300 -0.010 0.000 1.015 142 V CB -0.632 31.186 31.823 -0.008 0.000 0.642 142 V HN 0.181 nan 8.190 nan 0.000 0.446 143 M N 0.110 119.702 119.600 -0.015 0.000 2.202 143 M HA -0.162 4.318 4.480 -0.001 0.000 0.262 143 M C 2.291 178.579 176.300 -0.020 0.000 1.063 143 M CA 2.026 57.317 55.300 -0.016 0.000 1.097 143 M CB -0.626 31.962 32.600 -0.020 0.000 1.382 143 M HN 0.404 nan 8.290 nan 0.000 0.413 144 A N -0.404 122.401 122.820 -0.025 0.000 2.019 144 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 144 A C 2.159 179.730 177.584 -0.020 0.000 1.164 144 A CA 1.199 53.218 52.037 -0.029 0.000 0.644 144 A CB -0.401 18.578 19.000 -0.034 0.000 0.805 144 A HN 0.433 nan 8.150 nan 0.000 0.449 145 Q N 0.105 119.897 119.800 -0.014 0.000 1.994 145 Q HA -0.104 4.235 4.340 -0.001 0.000 0.198 145 Q C 1.916 177.912 176.000 -0.005 0.000 0.976 145 Q CA 1.619 57.417 55.803 -0.008 0.000 0.828 145 Q CB -0.352 28.383 28.738 -0.005 0.000 0.894 145 Q HN 0.712 nan 8.270 nan 0.000 0.432 146 K N 0.386 120.782 120.400 -0.006 0.000 2.211 146 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 146 K C 2.005 178.597 176.600 -0.013 0.000 1.047 146 K CA 0.882 57.165 56.287 -0.008 0.000 0.935 146 K CB -0.112 32.383 32.500 -0.009 0.000 0.728 146 K HN 0.135 nan 8.250 nan 0.000 0.452 147 A N 1.203 124.014 122.820 -0.014 0.000 1.834 147 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 147 A C 2.357 179.943 177.584 0.003 0.000 1.203 147 A CA 1.725 53.755 52.037 -0.013 0.000 0.621 147 A CB -0.909 18.080 19.000 -0.019 0.000 0.841 147 A HN 0.066 nan 8.150 nan 0.000 0.446 148 V N 0.428 120.344 119.914 0.002 0.000 2.546 148 V HA -0.290 3.829 4.120 -0.001 0.000 0.254 148 V C 2.462 178.571 176.094 0.025 0.000 1.076 148 V CA 2.373 64.680 62.300 0.012 0.000 1.087 148 V CB -0.906 30.919 31.823 0.004 0.000 0.674 148 V HN 0.734 nan 8.190 nan 0.000 0.470 149 E N 0.314 120.526 120.200 0.020 0.000 2.017 149 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 149 E C 2.311 178.943 176.600 0.054 0.000 0.997 149 E CA 1.198 57.616 56.400 0.029 0.000 0.804 149 E CB 0.014 29.723 29.700 0.016 0.000 0.757 149 E HN 0.421 nan 8.360 nan 0.000 0.448 150 K N 0.353 120.776 120.400 0.038 0.000 2.097 150 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 150 K C 2.229 178.948 176.600 0.197 0.000 1.049 150 K CA 0.834 57.163 56.287 0.070 0.000 0.933 150 K CB -0.704 31.734 32.500 -0.104 0.000 0.717 150 K HN 0.143 nan 8.250 nan 0.000 0.442 151 V N 1.918 121.907 119.914 0.126 0.000 2.568 151 V HA -0.224 3.896 4.120 -0.001 0.000 0.253 151 V C 2.489 178.653 176.094 0.117 0.000 1.072 151 V CA 1.780 64.158 62.300 0.131 0.000 1.084 151 V CB -0.483 31.383 31.823 0.072 0.000 0.676 151 V HN 0.385 nan 8.190 nan 0.000 0.469 152 K N -0.260 120.200 120.400 0.100 0.000 2.243 152 K HA -0.040 4.280 4.320 -0.001 0.000 0.201 152 K C 1.703 178.358 176.600 0.091 0.000 1.051 152 K CA 0.650 56.982 56.287 0.075 0.000 0.970 152 K CB -0.002 32.530 32.500 0.053 0.000 0.755 152 K HN 0.315 nan 8.250 nan 0.000 0.465 153 L N 0.414 121.730 121.223 0.155 0.000 2.622 153 L HA 0.103 4.442 4.340 -0.001 0.000 0.233 153 L C 1.348 178.285 176.870 0.112 0.000 1.156 153 L CA 1.579 56.526 54.840 0.179 0.000 0.866 153 L CB 0.078 42.325 42.059 0.314 0.000 0.980 153 L HN 0.572 nan 8.230 nan 0.000 0.448 154 G N -2.490 106.358 108.800 0.079 0.000 2.238 154 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 154 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 154 G C 0.362 175.202 174.900 -0.102 0.000 0.996 154 G CA -0.484 44.583 45.100 -0.055 0.000 0.632 154 G HN 0.150 nan 8.290 nan 0.000 0.503 155 F N 2.146 122.121 119.950 0.043 0.000 2.518 155 F HA 0.438 4.965 4.527 -0.001 0.000 0.359 155 F C 1.429 177.246 175.800 0.028 0.000 1.118 155 F CA 0.861 58.885 58.000 0.040 0.000 1.287 155 F CB 0.982 40.010 39.000 0.046 0.000 1.132 155 F HN 0.252 nan 8.300 nan 0.000 0.587 156 D N -1.976 118.538 120.400 0.189 0.000 2.500 156 D HA 0.133 4.773 4.640 -0.001 0.000 0.217 156 D C -0.257 176.116 176.300 0.122 0.000 1.159 156 D CA -0.008 54.064 54.000 0.120 0.000 0.828 156 D CB 0.314 41.154 40.800 0.066 0.000 1.039 156 D HN 0.301 nan 8.370 nan 0.000 0.512 157 T N 0.732 115.384 114.554 0.164 0.000 2.937 157 T HA 0.497 4.846 4.350 -0.001 0.000 0.297 157 T C -0.918 173.843 174.700 0.101 0.000 0.991 157 T CA -0.557 61.614 62.100 0.119 0.000 0.990 157 T CB 1.496 70.425 68.868 0.102 0.000 0.991 157 T HN 0.031 nan 8.240 nan 0.000 0.440 158 L N 2.877 124.130 121.223 0.051 0.000 2.341 158 L HA 0.580 4.919 4.340 -0.001 0.000 0.278 158 L C 0.147 177.019 176.870 0.002 0.000 1.005 158 L CA -0.915 53.926 54.840 0.002 0.000 0.818 158 L CB 2.010 44.065 42.059 -0.006 0.000 1.259 158 L HN 0.404 nan 8.230 nan 0.000 0.418 159 K N 4.690 125.080 120.400 -0.017 0.000 2.266 159 K HA 0.473 4.792 4.320 -0.001 0.000 0.274 159 K C -0.721 175.882 176.600 0.006 0.000 1.090 159 K CA -0.400 55.887 56.287 -0.001 0.000 0.925 159 K CB 0.424 32.920 32.500 -0.006 0.000 1.225 159 K HN 0.512 nan 8.250 nan 0.000 0.458 160 I N 4.604 125.178 120.570 0.008 0.000 2.416 160 I HA 0.121 4.290 4.170 -0.001 0.000 0.288 160 I C 0.372 176.484 176.117 -0.008 0.000 1.051 160 I CA -0.485 60.817 61.300 0.004 0.000 1.375 160 I CB 0.844 38.849 38.000 0.008 0.000 1.407 160 I HN 0.277 nan 8.210 nan 0.000 0.516 161 K N 6.714 127.099 120.400 -0.026 0.000 2.248 161 K HA 0.489 4.809 4.320 -0.001 0.000 0.281 161 K C -0.365 176.195 176.600 -0.067 0.000 1.054 161 K CA -0.277 55.966 56.287 -0.073 0.000 0.903 161 K CB 1.838 34.252 32.500 -0.143 0.000 1.077 161 K HN 0.544 nan 8.250 nan 0.000 0.474 162 V N -1.585 118.286 119.914 -0.071 0.000 3.164 162 V HA 0.956 5.075 4.120 -0.001 0.000 0.313 162 V C 0.490 176.545 176.094 -0.065 0.000 1.188 162 V CA -0.241 62.056 62.300 -0.005 0.000 1.058 162 V CB 1.788 33.697 31.823 0.144 0.000 1.110 162 V HN 0.812 nan 8.190 nan 0.000 0.453 163 G N -0.491 108.344 108.800 0.058 0.000 2.363 163 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.213 163 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.213 163 G C 0.366 175.310 174.900 0.074 0.000 1.028 163 G CA 0.867 45.976 45.100 0.014 0.000 0.822 163 G HN 1.597 nan 8.290 nan 0.000 0.536 164 T N -2.204 112.415 114.554 0.108 0.000 3.004 164 T HA 0.557 4.907 4.350 -0.001 0.000 0.243 164 T C 1.219 175.973 174.700 0.091 0.000 1.020 164 T CA 1.143 63.281 62.100 0.063 0.000 1.145 164 T CB 1.202 70.087 68.868 0.028 0.000 0.876 164 T HN 1.691 nan 8.240 nan 0.000 0.449 165 G N 1.003 109.874 108.800 0.118 0.000 2.657 165 G HA2 0.441 4.401 3.960 -0.001 0.000 0.303 165 G HA3 0.441 4.401 3.960 -0.001 0.000 0.303 165 G C 0.458 175.366 174.900 0.013 0.000 1.457 165 G CA -0.442 44.698 45.100 0.065 0.000 0.982 165 G HN 0.472 nan 8.290 nan 0.000 0.583 166 I N -0.433 120.064 120.570 -0.122 0.000 2.479 166 I HA -0.221 3.949 4.170 -0.001 0.000 0.258 166 I C 1.847 177.880 176.117 -0.140 0.000 1.165 166 I CA 1.671 62.807 61.300 -0.273 0.000 1.422 166 I CB -0.246 37.483 38.000 -0.451 0.000 1.087 166 I HN 0.460 nan 8.210 nan 0.000 0.441 167 E N 2.449 122.600 120.200 -0.082 0.000 2.017 167 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 167 E C 2.466 179.045 176.600 -0.035 0.000 0.997 167 E CA 1.800 58.169 56.400 -0.053 0.000 0.804 167 E CB -0.553 29.126 29.700 -0.035 0.000 0.757 167 E HN 0.621 nan 8.360 nan 0.000 0.448 168 A N 1.350 124.160 122.820 -0.016 0.000 1.872 168 A HA -0.181 4.139 4.320 -0.001 0.000 0.214 168 A C 1.741 179.327 177.584 0.004 0.000 1.187 168 A CA 1.638 53.671 52.037 -0.006 0.000 0.614 168 A CB -0.625 18.377 19.000 0.004 0.000 0.826 168 A HN 0.118 nan 8.150 nan 0.000 0.442 169 D N 0.325 120.747 120.400 0.037 0.000 2.133 169 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 169 D C 1.841 178.160 176.300 0.032 0.000 0.997 169 D CA 1.487 55.539 54.000 0.087 0.000 0.840 169 D CB -0.368 40.577 40.800 0.241 0.000 0.947 169 D HN 0.543 nan 8.370 nan 0.000 0.452 170 I N 1.112 121.668 120.570 -0.023 0.000 2.315 170 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 170 I C 2.572 178.640 176.117 -0.082 0.000 1.117 170 I CA 0.730 61.998 61.300 -0.053 0.000 1.404 170 I CB -0.230 37.736 38.000 -0.057 0.000 1.071 170 I HN -0.085 nan 8.210 nan 0.000 0.419 171 A N 1.258 124.043 122.820 -0.058 0.000 1.883 171 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 171 A C 2.406 179.942 177.584 -0.081 0.000 1.186 171 A CA 1.597 53.596 52.037 -0.064 0.000 0.624 171 A CB -0.589 18.388 19.000 -0.038 0.000 0.822 171 A HN 0.318 nan 8.150 nan 0.000 0.444 172 R N -0.716 119.750 120.500 -0.056 0.000 2.082 172 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 172 R C 2.101 178.348 176.300 -0.089 0.000 1.136 172 R CA 1.653 57.721 56.100 -0.054 0.000 0.935 172 R CB -0.952 29.335 30.300 -0.022 0.000 0.842 172 R HN 0.377 nan 8.270 nan 0.000 0.430 173 V N 1.889 121.744 119.914 -0.098 0.000 2.231 173 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 173 V C 2.288 178.209 176.094 -0.289 0.000 1.054 173 V CA 1.989 64.202 62.300 -0.144 0.000 1.015 173 V CB -0.543 31.211 31.823 -0.116 0.000 0.638 173 V HN 0.367 nan 8.190 nan 0.000 0.444 174 K N 0.149 120.279 120.400 -0.449 0.000 2.020 174 K HA -0.240 4.079 4.320 -0.001 0.000 0.212 174 K C 2.341 178.763 176.600 -0.297 0.000 1.050 174 K CA 1.732 57.637 56.287 -0.636 0.000 0.929 174 K CB -0.615 31.582 32.500 -0.505 0.000 0.714 174 K HN 0.488 nan 8.250 nan 0.000 0.443 175 A N 1.763 124.475 122.820 -0.181 0.000 1.873 175 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 175 A C 2.209 179.731 177.584 -0.104 0.000 1.193 175 A CA 1.744 53.715 52.037 -0.109 0.000 0.629 175 A CB -0.825 18.129 19.000 -0.077 0.000 0.826 175 A HN 0.229 nan 8.150 nan 0.000 0.447 176 I N -1.100 119.407 120.570 -0.105 0.000 2.127 176 I HA -0.285 3.884 4.170 -0.001 0.000 0.241 176 I C 2.675 178.729 176.117 -0.104 0.000 1.075 176 I CA 1.926 63.175 61.300 -0.084 0.000 1.334 176 I CB -0.382 37.579 38.000 -0.066 0.000 1.040 176 I HN 0.328 nan 8.210 nan 0.000 0.405 177 R N 1.588 122.005 120.500 -0.139 0.000 2.127 177 R HA -0.201 4.138 4.340 -0.001 0.000 0.238 177 R C 1.866 178.031 176.300 -0.224 0.000 1.134 177 R CA 1.720 57.719 56.100 -0.170 0.000 0.975 177 R CB -0.439 29.782 30.300 -0.133 0.000 0.865 177 R HN 0.460 nan 8.270 nan 0.000 0.447 178 E N -0.834 119.271 120.200 -0.158 0.000 2.112 178 E HA 0.004 4.353 4.350 -0.001 0.000 0.190 178 E C 1.667 178.206 176.600 -0.102 0.000 0.979 178 E CA 0.972 57.297 56.400 -0.125 0.000 0.814 178 E CB -0.085 29.575 29.700 -0.066 0.000 0.762 178 E HN 0.445 nan 8.360 nan 0.000 0.460 179 A N 0.911 123.680 122.820 -0.085 0.000 2.206 179 A HA -0.016 4.304 4.320 -0.001 0.000 0.211 179 A C 2.020 179.571 177.584 -0.055 0.000 1.158 179 A CA 1.072 53.075 52.037 -0.058 0.000 0.761 179 A CB -0.078 18.895 19.000 -0.046 0.000 0.801 179 A HN 0.235 nan 8.150 nan 0.000 0.473 180 V N -5.709 114.157 119.914 -0.080 0.000 3.380 180 V HA 0.570 4.690 4.120 -0.001 0.000 0.277 180 V C 0.865 176.907 176.094 -0.085 0.000 1.590 180 V CA 0.410 62.674 62.300 -0.060 0.000 1.019 180 V CB -0.843 30.958 31.823 -0.037 0.000 0.828 180 V HN 1.652 nan 8.190 nan 0.000 0.427 181 G N 0.946 109.639 108.800 -0.179 0.000 2.819 181 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.682 181 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.682 181 G C -0.541 174.220 174.900 -0.233 0.000 1.481 181 G CA -0.064 44.884 45.100 -0.253 0.000 0.904 181 G HN 0.517 nan 8.290 nan 0.000 0.563 182 F N 0.908 120.889 119.950 0.052 0.000 2.743 182 F HA 0.193 4.719 4.527 -0.001 0.000 0.298 182 F C 1.744 177.569 175.800 0.041 0.000 1.287 182 F CA 0.607 58.638 58.000 0.051 0.000 1.436 182 F CB 0.064 39.091 39.000 0.045 0.000 1.099 182 F HN 0.443 nan 8.300 nan 0.000 0.516 183 D N -0.509 119.972 120.400 0.134 0.000 2.422 183 D HA 0.100 4.740 4.640 -0.001 0.000 0.218 183 D C 0.920 177.271 176.300 0.085 0.000 1.047 183 D CA 0.562 54.623 54.000 0.102 0.000 0.885 183 D CB 1.106 41.947 40.800 0.068 0.000 1.035 183 D HN 0.075 nan 8.370 nan 0.000 0.502 184 I N 1.788 122.403 120.570 0.076 0.000 2.437 184 I HA 0.173 4.343 4.170 -0.001 0.000 0.298 184 I C 0.705 176.873 176.117 0.086 0.000 0.984 184 I CA -0.596 60.748 61.300 0.073 0.000 1.214 184 I CB 1.526 39.560 38.000 0.057 0.000 1.365 184 I HN -0.375 nan 8.210 nan 0.000 0.469 185 K N 5.614 126.064 120.400 0.083 0.000 2.270 185 K HA 0.546 4.865 4.320 -0.001 0.000 0.276 185 K C -1.007 175.637 176.600 0.075 0.000 1.023 185 K CA -0.378 55.959 56.287 0.083 0.000 0.955 185 K CB 0.978 33.521 32.500 0.073 0.000 0.975 185 K HN 0.404 nan 8.250 nan 0.000 0.471 186 L N 4.409 125.678 121.223 0.078 0.000 2.406 186 L HA 0.467 4.806 4.340 -0.001 0.000 0.272 186 L C -0.449 176.460 176.870 0.064 0.000 0.980 186 L CA -0.851 54.028 54.840 0.064 0.000 0.831 186 L CB 1.763 43.862 42.059 0.067 0.000 1.253 186 L HN 0.612 nan 8.230 nan 0.000 0.406 187 R N 3.710 124.239 120.500 0.048 0.000 2.599 187 R HA 0.821 5.161 4.340 -0.001 0.000 0.295 187 R C -1.533 174.789 176.300 0.036 0.000 0.963 187 R CA -0.855 55.272 56.100 0.045 0.000 0.883 187 R CB 1.754 32.075 30.300 0.034 0.000 1.171 187 R HN 0.453 nan 8.270 nan 0.000 0.450 188 L N 1.625 122.874 121.223 0.043 0.000 2.334 188 L HA 0.475 4.815 4.340 -0.001 0.000 0.275 188 L C -0.459 176.396 176.870 -0.025 0.000 1.036 188 L CA -0.858 53.999 54.840 0.029 0.000 0.807 188 L CB 1.564 43.676 42.059 0.088 0.000 1.231 188 L HN 0.691 nan 8.230 nan 0.000 0.438 189 D N 0.964 121.321 120.400 -0.071 0.000 2.602 189 D HA 0.404 5.044 4.640 -0.001 0.000 0.245 189 D C -0.090 176.077 176.300 -0.222 0.000 1.325 189 D CA -0.357 53.571 54.000 -0.121 0.000 0.952 189 D CB 2.246 43.009 40.800 -0.062 0.000 1.317 189 D HN 0.571 nan 8.370 nan 0.000 0.577 190 A N 3.438 126.024 122.820 -0.391 0.000 2.267 190 A HA 0.153 4.473 4.320 -0.001 0.000 0.213 190 A C 0.736 178.086 177.584 -0.391 0.000 1.192 190 A CA -0.035 51.656 52.037 -0.577 0.000 0.851 190 A CB -0.458 17.742 19.000 -1.334 0.000 0.881 190 A HN 0.712 nan 8.150 nan 0.000 0.494 191 N N 0.172 118.723 118.700 -0.248 0.000 2.705 191 N HA -0.247 4.492 4.740 -0.001 0.000 0.255 191 N C -0.096 175.325 175.510 -0.149 0.000 1.008 191 N CA 1.041 54.002 53.050 -0.148 0.000 0.742 191 N CB -1.615 36.800 38.487 -0.119 0.000 0.906 191 N HN 0.691 nan 8.380 nan 0.000 0.541 192 Q N -4.300 115.399 119.800 -0.169 0.000 2.489 192 Q HA -0.328 4.012 4.340 -0.001 0.000 0.259 192 Q C 1.135 177.056 176.000 -0.132 0.000 0.934 192 Q CA 0.900 56.633 55.803 -0.118 0.000 1.131 192 Q CB -1.693 27.015 28.738 -0.050 0.000 1.472 192 Q HN 0.691 nan 8.270 nan 0.000 0.560 193 A N -0.342 122.322 122.820 -0.260 0.000 1.897 193 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 193 A C 0.530 178.142 177.584 0.046 0.000 1.181 193 A CA 0.839 52.767 52.037 -0.182 0.000 0.620 193 A CB 0.019 18.839 19.000 -0.300 0.000 0.821 193 A HN 0.431 nan 8.150 nan 0.000 0.443 194 W N 0.494 121.795 121.300 0.002 0.000 2.436 194 W HA 0.498 5.158 4.660 -0.001 0.000 0.347 194 W C 0.564 177.090 176.519 0.012 0.000 1.136 194 W CA -0.515 56.835 57.345 0.008 0.000 1.286 194 W CB -0.419 29.052 29.460 0.017 0.000 1.253 194 W HN 0.214 nan 8.180 nan 0.000 0.617 195 T N -1.660 113.051 114.554 0.261 0.000 2.828 195 T HA 0.198 4.548 4.350 -0.001 0.000 0.290 195 T C -1.779 173.023 174.700 0.171 0.000 1.019 195 T CA -1.299 60.885 62.100 0.141 0.000 1.031 195 T CB 1.559 70.471 68.868 0.073 0.000 1.001 195 T HN 0.009 nan 8.240 nan 0.000 0.531 196 P HA -0.050 nan 4.420 nan 0.000 0.215 196 P C 1.402 178.861 177.300 0.265 0.000 1.153 196 P CA 1.259 64.476 63.100 0.195 0.000 0.853 196 P CB 0.094 31.833 31.700 0.065 0.000 0.788 197 K N -0.934 119.554 120.400 0.146 0.000 2.103 197 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 197 K C 1.694 178.346 176.600 0.087 0.000 1.052 197 K CA 1.183 57.573 56.287 0.172 0.000 0.945 197 K CB -0.475 32.070 32.500 0.075 0.000 0.722 197 K HN 0.084 nan 8.250 nan 0.000 0.443 198 D N 0.958 121.381 120.400 0.038 0.000 2.117 198 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 198 D C 1.839 178.044 176.300 -0.158 0.000 0.987 198 D CA 1.245 55.198 54.000 -0.078 0.000 0.829 198 D CB -0.183 40.561 40.800 -0.093 0.000 0.961 198 D HN 0.164 nan 8.370 nan 0.000 0.460 199 A N 0.601 123.451 122.820 0.049 0.000 1.873 199 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 199 A C 2.557 180.180 177.584 0.064 0.000 1.193 199 A CA 1.798 53.953 52.037 0.197 0.000 0.629 199 A CB -0.906 18.389 19.000 0.490 0.000 0.826 199 A HN 0.164 nan 8.150 nan 0.000 0.447 200 V N 0.175 120.146 119.914 0.095 0.000 2.343 200 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 200 V C 2.528 178.615 176.094 -0.012 0.000 1.051 200 V CA 2.432 64.760 62.300 0.046 0.000 1.036 200 V CB -0.730 31.126 31.823 0.055 0.000 0.654 200 V HN 0.685 nan 8.190 nan 0.000 0.451 201 K N 0.240 120.616 120.400 -0.039 0.000 2.026 201 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 201 K C 2.244 178.772 176.600 -0.119 0.000 1.048 201 K CA 1.579 57.824 56.287 -0.070 0.000 0.929 201 K CB -0.372 32.078 32.500 -0.082 0.000 0.713 201 K HN 0.416 nan 8.250 nan 0.000 0.439 202 A N 1.556 124.233 122.820 -0.240 0.000 1.851 202 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 202 A C 2.119 179.624 177.584 -0.132 0.000 1.195 202 A CA 1.811 53.659 52.037 -0.315 0.000 0.622 202 A CB -0.794 17.726 19.000 -0.801 0.000 0.831 202 A HN 0.370 nan 8.150 nan 0.000 0.444 203 I N -0.364 120.168 120.570 -0.064 0.000 2.248 203 I HA -0.370 3.800 4.170 -0.001 0.000 0.248 203 I C 2.742 178.880 176.117 0.035 0.000 1.107 203 I CA 1.828 63.154 61.300 0.044 0.000 1.373 203 I CB -0.489 37.562 38.000 0.085 0.000 1.055 203 I HN 0.495 nan 8.210 nan 0.000 0.418 204 Q N 0.334 120.136 119.800 0.004 0.000 2.172 204 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 204 Q C 2.489 178.498 176.000 0.015 0.000 0.964 204 Q CA 1.281 57.086 55.803 0.004 0.000 0.855 204 Q CB -0.167 28.564 28.738 -0.011 0.000 0.918 204 Q HN 0.580 nan 8.270 nan 0.000 0.444 205 A N 0.951 123.780 122.820 0.015 0.000 1.858 205 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 205 A C 1.646 179.316 177.584 0.143 0.000 1.190 205 A CA 1.191 53.257 52.037 0.048 0.000 0.617 205 A CB -0.415 18.596 19.000 0.017 0.000 0.827 205 A HN 0.257 nan 8.150 nan 0.000 0.443 206 L N 0.276 121.608 121.223 0.182 0.000 2.693 206 L HA 0.172 4.511 4.340 -0.001 0.000 0.242 206 L C 2.320 179.337 176.870 0.245 0.000 1.157 206 L CA 0.676 55.741 54.840 0.375 0.000 0.929 206 L CB -1.466 40.743 42.059 0.250 0.000 1.103 206 L HN 0.398 nan 8.230 nan 0.000 0.430 207 A N 1.394 124.270 122.820 0.093 0.000 1.859 207 A HA -0.299 4.021 4.320 -0.001 0.000 0.218 207 A C 1.744 179.311 177.584 -0.027 0.000 1.242 207 A CA 2.233 54.281 52.037 0.018 0.000 0.661 207 A CB -0.977 18.009 19.000 -0.023 0.000 0.842 207 A HN 0.599 nan 8.150 nan 0.000 0.455 208 D N -2.436 117.872 120.400 -0.153 0.000 2.348 208 D HA -0.010 4.629 4.640 -0.001 0.000 0.248 208 D C 0.440 176.620 176.300 -0.200 0.000 1.142 208 D CA 0.316 54.183 54.000 -0.222 0.000 0.904 208 D CB -0.495 40.141 40.800 -0.275 0.000 0.901 208 D HN 0.526 nan 8.370 nan 0.000 0.523 209 Y N 0.287 120.676 120.300 0.147 0.000 2.493 209 Y HA 0.211 4.760 4.550 -0.001 0.000 0.275 209 Y C 0.888 176.967 175.900 0.299 0.000 1.183 209 Y CA -0.517 57.760 58.100 0.295 0.000 1.258 209 Y CB -0.400 38.163 38.460 0.172 0.000 1.108 209 Y HN 0.073 nan 8.280 nan 0.000 0.521 210 Q N 1.117 121.067 119.800 0.251 0.000 2.439 210 Q HA -0.206 4.133 4.340 -0.001 0.000 0.325 210 Q C -0.736 175.375 176.000 0.185 0.000 1.372 210 Q CA -0.200 55.705 55.803 0.171 0.000 0.909 210 Q CB -0.964 27.877 28.738 0.173 0.000 1.167 210 Q HN 0.245 nan 8.270 nan 0.000 0.418 211 I N 1.200 121.871 120.570 0.168 0.000 2.692 211 I HA -0.068 4.101 4.170 -0.001 0.000 0.284 211 I C 1.676 177.854 176.117 0.102 0.000 1.159 211 I CA 0.834 62.217 61.300 0.139 0.000 1.423 211 I CB 0.941 39.023 38.000 0.137 0.000 1.380 211 I HN 0.521 nan 8.210 nan 0.000 0.580 212 E N 5.453 125.706 120.200 0.088 0.000 2.014 212 E HA -0.055 4.295 4.350 -0.001 0.000 0.190 212 E C -0.374 176.262 176.600 0.059 0.000 0.980 212 E CA 0.902 57.343 56.400 0.068 0.000 0.807 212 E CB 0.406 30.143 29.700 0.061 0.000 0.770 212 E HN 0.538 nan 8.360 nan 0.000 0.451 213 L N -2.282 118.977 121.223 0.059 0.000 2.568 213 L HA 0.578 4.918 4.340 -0.001 0.000 0.257 213 L C -1.254 175.651 176.870 0.058 0.000 1.024 213 L CA -1.179 53.693 54.840 0.053 0.000 0.854 213 L CB 1.963 44.045 42.059 0.038 0.000 1.460 213 L HN -0.256 nan 8.230 nan 0.000 0.409 214 V N 0.360 120.309 119.914 0.058 0.000 2.487 214 V HA 0.513 4.633 4.120 -0.001 0.000 0.298 214 V C -0.269 175.832 176.094 0.012 0.000 1.028 214 V CA -0.362 61.970 62.300 0.053 0.000 0.860 214 V CB 1.351 33.244 31.823 0.117 0.000 0.991 214 V HN 0.864 nan 8.190 nan 0.000 0.427 215 E N 2.423 122.606 120.200 -0.027 0.000 2.249 215 E HA 0.315 4.665 4.350 -0.001 0.000 0.280 215 E C -0.049 176.502 176.600 -0.081 0.000 1.016 215 E CA -0.672 55.706 56.400 -0.038 0.000 0.830 215 E CB 0.809 30.489 29.700 -0.033 0.000 1.081 215 E HN 0.656 nan 8.360 nan 0.000 0.395 216 Q N 3.508 123.281 119.800 -0.046 0.000 2.377 216 Q HA -0.173 4.166 4.340 -0.001 0.000 0.368 216 Q C -1.919 174.004 176.000 -0.129 0.000 1.284 216 Q CA 0.458 56.228 55.803 -0.054 0.000 1.172 216 Q CB -0.023 28.694 28.738 -0.034 0.000 1.331 216 Q HN 0.379 nan 8.270 nan 0.000 0.311 217 P HA -0.050 nan 4.420 nan 0.000 0.229 217 P C 0.248 177.502 177.300 -0.077 0.000 1.160 217 P CA 1.246 64.237 63.100 -0.181 0.000 0.777 217 P CB 0.164 31.899 31.700 0.059 0.000 0.814 218 V N -4.575 115.332 119.914 -0.011 0.000 3.126 218 V HA 0.554 4.673 4.120 -0.001 0.000 0.314 218 V C -0.032 176.061 176.094 -0.002 0.000 1.138 218 V CA -1.669 60.645 62.300 0.024 0.000 1.034 218 V CB 1.697 33.562 31.823 0.070 0.000 1.075 218 V HN -0.358 nan 8.190 nan 0.000 0.442 219 K N 1.477 121.880 120.400 0.005 0.000 2.591 219 K HA -0.015 4.305 4.320 -0.001 0.000 0.280 219 K C 1.623 178.220 176.600 -0.004 0.000 0.964 219 K CA 0.946 57.230 56.287 -0.003 0.000 1.014 219 K CB 0.407 32.905 32.500 -0.003 0.000 0.877 219 K HN 0.944 nan 8.250 nan 0.000 0.502 220 R N 2.069 122.564 120.500 -0.008 0.000 2.115 220 R HA -0.062 4.278 4.340 -0.001 0.000 0.230 220 R C 1.092 177.367 176.300 -0.041 0.000 1.111 220 R CA 0.867 56.957 56.100 -0.016 0.000 0.976 220 R CB 0.006 30.294 30.300 -0.019 0.000 0.870 220 R HN 0.295 nan 8.270 nan 0.000 0.445 221 R N 0.931 121.403 120.500 -0.046 0.000 2.297 221 R HA 0.024 4.364 4.340 -0.001 0.000 0.197 221 R C -0.099 176.182 176.300 -0.032 0.000 0.943 221 R CA 0.408 56.475 56.100 -0.054 0.000 1.038 221 R CB -0.297 29.968 30.300 -0.059 0.000 0.957 221 R HN 0.264 nan 8.270 nan 0.000 0.484 222 D N 1.080 121.471 120.400 -0.017 0.000 2.631 222 D HA 0.090 4.729 4.640 -0.001 0.000 0.227 222 D C 1.154 177.459 176.300 0.008 0.000 1.146 222 D CA -0.053 53.944 54.000 -0.005 0.000 1.009 222 D CB -0.053 40.749 40.800 0.002 0.000 1.057 222 D HN -0.001 nan 8.370 nan 0.000 0.509 223 L N 0.736 121.961 121.223 0.003 0.000 2.201 223 L HA -0.070 4.270 4.340 -0.001 0.000 0.212 223 L C 2.027 178.915 176.870 0.031 0.000 1.105 223 L CA 0.726 55.574 54.840 0.014 0.000 0.775 223 L CB -0.128 41.932 42.059 0.003 0.000 0.913 223 L HN 0.256 nan 8.230 nan 0.000 0.440 224 E N 0.606 120.821 120.200 0.025 0.000 2.031 224 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 224 E C 2.232 178.873 176.600 0.070 0.000 0.994 224 E CA 1.429 57.851 56.400 0.037 0.000 0.800 224 E CB -0.347 29.359 29.700 0.011 0.000 0.752 224 E HN 0.400 nan 8.360 nan 0.000 0.447 225 G N 0.342 109.172 108.800 0.049 0.000 2.422 225 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 225 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 225 G C 1.455 176.451 174.900 0.160 0.000 1.140 225 G CA 0.605 45.753 45.100 0.081 0.000 0.775 225 G HN 0.176 nan 8.290 nan 0.000 0.545 226 L N 0.774 122.060 121.223 0.105 0.000 2.027 226 L HA 0.115 4.454 4.340 -0.001 0.000 0.206 226 L C 2.656 179.587 176.870 0.102 0.000 1.074 226 L CA 2.289 57.187 54.840 0.096 0.000 0.745 226 L CB -0.573 41.521 42.059 0.057 0.000 0.898 226 L HN 0.252 nan 8.230 nan 0.000 0.433 227 K N -1.952 118.506 120.400 0.096 0.000 2.097 227 K HA -0.271 4.049 4.320 -0.001 0.000 0.206 227 K C 2.266 178.929 176.600 0.105 0.000 1.049 227 K CA 1.608 57.943 56.287 0.080 0.000 0.933 227 K CB -0.441 32.100 32.500 0.069 0.000 0.717 227 K HN 0.379 nan 8.250 nan 0.000 0.442 228 Y N 1.243 121.557 120.300 0.023 0.000 2.053 228 Y HA -0.308 4.241 4.550 -0.001 0.000 0.277 228 Y C 1.899 177.818 175.900 0.032 0.000 1.159 228 Y CA 1.927 60.042 58.100 0.025 0.000 1.125 228 Y CB -0.619 37.857 38.460 0.026 0.000 0.969 228 Y HN -0.151 nan 8.280 nan 0.000 0.492 229 V N -0.141 119.836 119.914 0.105 0.000 2.252 229 V HA -0.409 3.711 4.120 -0.001 0.000 0.249 229 V C 2.317 178.387 176.094 -0.039 0.000 1.056 229 V CA 2.619 64.930 62.300 0.019 0.000 1.022 229 V CB -1.332 30.570 31.823 0.132 0.000 0.641 229 V HN 0.548 nan 8.190 nan 0.000 0.445 230 T N 0.472 115.026 114.554 0.001 0.000 2.720 230 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 230 T C 1.969 176.645 174.700 -0.041 0.000 1.037 230 T CA 1.972 64.069 62.100 -0.006 0.000 1.144 230 T CB -0.351 68.524 68.868 0.013 0.000 0.864 230 T HN 0.749 nan 8.240 nan 0.000 0.444 231 S N 0.647 116.304 115.700 -0.071 0.000 2.496 231 S HA 0.050 4.519 4.470 -0.001 0.000 0.224 231 S C 1.848 176.359 174.600 -0.149 0.000 0.996 231 S CA 0.140 58.287 58.200 -0.089 0.000 0.927 231 S CB -0.119 63.040 63.200 -0.067 0.000 0.774 231 S HN 0.280 nan 8.310 nan 0.000 0.524 232 Q N 1.053 120.710 119.800 -0.237 0.000 2.398 232 Q HA 0.259 4.598 4.340 -0.001 0.000 0.204 232 Q C 0.906 176.823 176.000 -0.139 0.000 0.932 232 Q CA 0.483 56.126 55.803 -0.267 0.000 0.916 232 Q CB 0.654 29.098 28.738 -0.491 0.000 1.024 232 Q HN 0.718 nan 8.270 nan 0.000 0.504 233 V N -2.505 117.356 119.914 -0.089 0.000 3.141 233 V HA 0.485 4.604 4.120 -0.001 0.000 0.312 233 V C 0.591 176.669 176.094 -0.027 0.000 1.157 233 V CA -0.942 61.332 62.300 -0.044 0.000 1.041 233 V CB 1.962 33.776 31.823 -0.015 0.000 1.071 233 V HN -0.096 nan 8.190 nan 0.000 0.441 234 N N 0.164 118.855 118.700 -0.015 0.000 2.392 234 N HA 0.015 4.754 4.740 -0.001 0.000 0.177 234 N C 0.667 176.180 175.510 0.004 0.000 1.066 234 N CA 0.604 53.648 53.050 -0.009 0.000 0.895 234 N CB 0.149 38.630 38.487 -0.010 0.000 0.988 234 N HN 0.885 nan 8.380 nan 0.000 0.457 235 T N 0.994 115.556 114.554 0.013 0.000 2.939 235 T HA -0.011 4.338 4.350 -0.001 0.000 0.319 235 T C 0.077 174.793 174.700 0.028 0.000 1.082 235 T CA 0.478 62.595 62.100 0.029 0.000 1.133 235 T CB 0.586 69.484 68.868 0.049 0.000 1.019 235 T HN 0.046 nan 8.240 nan 0.000 0.548 236 T N 4.483 119.056 114.554 0.032 0.000 2.814 236 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 236 T C 0.186 174.907 174.700 0.035 0.000 0.956 236 T CA -0.393 61.724 62.100 0.028 0.000 1.123 236 T CB -0.007 68.877 68.868 0.027 0.000 0.902 236 T HN 0.258 nan 8.240 nan 0.000 0.528 237 I N 4.113 124.701 120.570 0.030 0.000 2.378 237 I HA 0.415 4.585 4.170 -0.001 0.000 0.291 237 I C 0.041 176.174 176.117 0.027 0.000 0.992 237 I CA -0.795 60.526 61.300 0.034 0.000 1.154 237 I CB 1.407 39.430 38.000 0.038 0.000 1.315 237 I HN 0.624 nan 8.210 nan 0.000 0.448 238 M N 5.228 124.842 119.600 0.023 0.000 2.436 238 M HA 0.748 5.227 4.480 -0.001 0.000 0.331 238 M C -0.850 175.461 176.300 0.019 0.000 1.135 238 M CA -0.522 54.790 55.300 0.019 0.000 0.987 238 M CB 2.090 34.700 32.600 0.016 0.000 1.687 238 M HN 0.686 nan 8.290 nan 0.000 0.445 239 A N 2.940 125.775 122.820 0.025 0.000 2.305 239 A HA 0.472 4.791 4.320 -0.001 0.000 0.322 239 A C -0.586 177.024 177.584 0.044 0.000 1.187 239 A CA -0.537 51.520 52.037 0.034 0.000 0.825 239 A CB 0.967 19.990 19.000 0.038 0.000 1.164 239 A HN 0.960 nan 8.150 nan 0.000 0.498 240 D N 0.730 121.163 120.400 0.056 0.000 3.074 240 D HA 0.025 4.664 4.640 -0.001 0.000 0.227 240 D C 1.184 177.574 176.300 0.149 0.000 1.553 240 D CA 0.526 54.571 54.000 0.075 0.000 1.347 240 D CB -0.056 40.775 40.800 0.051 0.000 1.021 240 D HN 0.480 nan 8.370 nan 0.000 0.260 241 E N 0.194 120.495 120.200 0.167 0.000 2.333 241 E HA -0.002 4.347 4.350 -0.001 0.000 0.198 241 E C 1.862 178.595 176.600 0.221 0.000 1.007 241 E CA 0.631 57.214 56.400 0.304 0.000 0.845 241 E CB -0.018 29.815 29.700 0.223 0.000 0.766 241 E HN 0.031 nan 8.360 nan 0.000 0.507 242 S N -0.565 115.204 115.700 0.114 0.000 2.489 242 S HA -0.014 4.455 4.470 -0.001 0.000 0.228 242 S C 0.515 175.150 174.600 0.059 0.000 0.995 242 S CA 0.202 58.425 58.200 0.039 0.000 0.934 242 S CB 0.083 63.299 63.200 0.028 0.000 0.771 242 S HN 0.357 nan 8.310 nan 0.000 0.522 243 C N 1.431 120.831 119.300 0.167 0.000 2.356 243 C HA 0.588 5.047 4.460 -0.001 0.000 0.324 243 C C 0.618 175.837 174.990 0.382 0.000 1.167 243 C CA -0.916 58.216 59.018 0.189 0.000 1.420 243 C CB -1.288 26.519 27.740 0.112 0.000 2.036 243 C HN 0.361 nan 8.230 nan 0.000 0.435 244 F N 2.425 122.397 119.950 0.037 0.000 2.222 244 F HA 0.211 4.738 4.527 -0.001 0.000 0.285 244 F C 1.402 177.235 175.800 0.054 0.000 1.068 244 F CA 0.921 58.957 58.000 0.060 0.000 1.265 244 F CB -0.362 38.694 39.000 0.095 0.000 1.087 244 F HN 0.635 nan 8.300 nan 0.000 0.511 245 D N -1.423 119.135 120.400 0.263 0.000 2.650 245 D HA 0.484 5.123 4.640 -0.001 0.000 0.255 245 D C 1.082 177.433 176.300 0.086 0.000 1.135 245 D CA -0.112 53.976 54.000 0.147 0.000 1.099 245 D CB 0.054 40.946 40.800 0.152 0.000 1.273 245 D HN 0.012 nan 8.370 nan 0.000 0.628 246 A N -0.902 121.949 122.820 0.051 0.000 1.933 246 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 246 A C 2.017 179.618 177.584 0.028 0.000 1.175 246 A CA 1.583 53.634 52.037 0.024 0.000 0.628 246 A CB -0.977 18.023 19.000 0.000 0.000 0.814 246 A HN 0.585 nan 8.150 nan 0.000 0.444 247 Q N -0.380 119.442 119.800 0.038 0.000 2.124 247 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 247 Q C 1.388 177.402 176.000 0.024 0.000 0.977 247 Q CA 1.449 57.269 55.803 0.028 0.000 0.850 247 Q CB -0.175 28.581 28.738 0.030 0.000 0.901 247 Q HN 0.596 nan 8.270 nan 0.000 0.429 248 D N 0.420 120.842 120.400 0.037 0.000 2.117 248 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 248 D C 1.799 178.115 176.300 0.027 0.000 0.982 248 D CA 1.268 55.285 54.000 0.027 0.000 0.828 248 D CB -0.211 40.618 40.800 0.049 0.000 0.967 248 D HN 0.245 nan 8.370 nan 0.000 0.464 249 A N 0.928 123.769 122.820 0.035 0.000 1.908 249 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 249 A C 2.194 179.787 177.584 0.015 0.000 1.181 249 A CA 1.139 53.191 52.037 0.025 0.000 0.627 249 A CB -0.797 18.215 19.000 0.021 0.000 0.818 249 A HN 0.229 nan 8.150 nan 0.000 0.445 250 L N 0.012 121.242 121.223 0.012 0.000 2.017 250 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 250 L C 2.397 179.271 176.870 0.006 0.000 1.073 250 L CA 2.706 57.550 54.840 0.007 0.000 0.745 250 L CB -0.607 41.456 42.059 0.006 0.000 0.894 250 L HN 0.639 nan 8.230 nan 0.000 0.432 251 E N -0.689 119.514 120.200 0.006 0.000 2.077 251 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 251 E C 2.234 178.837 176.600 0.005 0.000 0.989 251 E CA 1.447 57.849 56.400 0.003 0.000 0.800 251 E CB -0.217 29.481 29.700 -0.003 0.000 0.746 251 E HN 0.581 nan 8.360 nan 0.000 0.452 252 L N 0.766 121.994 121.223 0.009 0.000 2.083 252 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 252 L C 2.743 179.619 176.870 0.011 0.000 1.083 252 L CA 1.208 56.055 54.840 0.012 0.000 0.752 252 L CB -0.563 41.506 42.059 0.017 0.000 0.899 252 L HN 0.246 nan 8.230 nan 0.000 0.433 253 V N -3.136 116.783 119.914 0.009 0.000 2.548 253 V HA -0.176 3.944 4.120 -0.001 0.000 0.249 253 V C 2.281 178.379 176.094 0.006 0.000 1.055 253 V CA 1.227 63.531 62.300 0.007 0.000 1.065 253 V CB -0.680 31.146 31.823 0.004 0.000 0.681 253 V HN 0.360 nan 8.190 nan 0.000 0.462 254 K N 0.876 121.279 120.400 0.006 0.000 2.097 254 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 254 K C 2.046 178.650 176.600 0.006 0.000 1.049 254 K CA 1.754 58.044 56.287 0.005 0.000 0.933 254 K CB -0.191 32.311 32.500 0.004 0.000 0.717 254 K HN 0.506 nan 8.250 nan 0.000 0.442 255 K N -0.393 120.012 120.400 0.008 0.000 2.404 255 K HA 0.080 4.399 4.320 -0.001 0.000 0.194 255 K C 0.592 177.200 176.600 0.013 0.000 1.023 255 K CA 0.385 56.679 56.287 0.011 0.000 1.094 255 K CB 0.758 33.266 32.500 0.012 0.000 0.841 255 K HN 0.247 nan 8.250 nan 0.000 0.523 256 G N 2.135 110.942 108.800 0.011 0.000 2.323 256 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.292 256 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.292 256 G C 0.648 175.558 174.900 0.016 0.000 1.040 256 G CA 0.805 45.912 45.100 0.011 0.000 0.942 256 G HN 0.283 nan 8.290 nan 0.000 0.506 257 T N -1.514 113.051 114.554 0.018 0.000 2.777 257 T HA 0.192 4.542 4.350 -0.001 0.000 0.266 257 T C 1.509 176.225 174.700 0.026 0.000 1.040 257 T CA 1.802 63.916 62.100 0.024 0.000 1.141 257 T CB -0.087 68.795 68.868 0.023 0.000 0.868 257 T HN 1.531 nan 8.240 nan 0.000 0.444 258 V N -1.767 118.159 119.914 0.021 0.000 3.165 258 V HA 0.549 4.668 4.120 -0.001 0.000 0.309 258 V C -0.461 175.643 176.094 0.016 0.000 1.267 258 V CA -0.941 61.372 62.300 0.021 0.000 1.067 258 V CB 1.907 33.745 31.823 0.024 0.000 1.082 258 V HN -0.144 nan 8.190 nan 0.000 0.451 259 D N -0.273 120.136 120.400 0.016 0.000 2.338 259 D HA 0.285 4.924 4.640 -0.001 0.000 0.208 259 D C 0.239 176.546 176.300 0.011 0.000 0.997 259 D CA 1.085 55.092 54.000 0.012 0.000 0.880 259 D CB 1.544 42.352 40.800 0.013 0.000 0.980 259 D HN 0.366 nan 8.370 nan 0.000 0.509 260 V N 1.459 121.381 119.914 0.014 0.000 3.049 260 V HA 0.322 4.442 4.120 -0.001 0.000 0.309 260 V C -0.952 175.152 176.094 0.015 0.000 1.148 260 V CA -0.851 61.457 62.300 0.012 0.000 0.990 260 V CB 3.336 35.166 31.823 0.013 0.000 1.039 260 V HN -0.102 nan 8.190 nan 0.000 0.430 261 I N 2.935 123.513 120.570 0.013 0.000 2.509 261 I HA 0.420 4.589 4.170 -0.001 0.000 0.293 261 I C -0.276 175.850 176.117 0.015 0.000 1.020 261 I CA -0.535 60.776 61.300 0.019 0.000 1.088 261 I CB 1.974 39.986 38.000 0.020 0.000 1.267 261 I HN 0.657 nan 8.210 nan 0.000 0.430 262 N N 7.024 125.737 118.700 0.021 0.000 2.426 262 N HA 0.385 5.125 4.740 -0.001 0.000 0.257 262 N C -0.991 174.525 175.510 0.010 0.000 1.002 262 N CA -0.250 52.807 53.050 0.013 0.000 0.942 262 N CB 0.956 39.452 38.487 0.015 0.000 1.112 262 N HN 0.467 nan 8.380 nan 0.000 0.499 263 I N 2.852 123.421 120.570 -0.002 0.000 2.353 263 I HA 0.268 4.437 4.170 -0.001 0.000 0.293 263 I C 0.310 176.411 176.117 -0.027 0.000 0.992 263 I CA -0.479 60.814 61.300 -0.011 0.000 1.268 263 I CB 1.139 39.130 38.000 -0.015 0.000 1.387 263 I HN 0.219 nan 8.210 nan 0.000 0.478 264 K N 6.040 126.413 120.400 -0.045 0.000 2.463 264 K HA 0.415 4.734 4.320 -0.001 0.000 0.255 264 K C 0.531 177.089 176.600 -0.069 0.000 0.942 264 K CA -0.642 55.607 56.287 -0.064 0.000 0.814 264 K CB 2.341 34.784 32.500 -0.095 0.000 1.122 264 K HN 0.559 nan 8.250 nan 0.000 0.425 265 L N 2.032 123.222 121.223 -0.055 0.000 2.127 265 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 265 L C 1.768 178.605 176.870 -0.055 0.000 1.089 265 L CA 1.111 55.923 54.840 -0.046 0.000 0.757 265 L CB -0.240 41.797 42.059 -0.036 0.000 0.899 265 L HN 0.694 nan 8.230 nan 0.000 0.434 266 M N -0.744 118.808 119.600 -0.079 0.000 2.562 266 M HA -0.096 4.383 4.480 -0.001 0.000 0.257 266 M C 1.914 178.114 176.300 -0.167 0.000 1.099 266 M CA 1.361 56.599 55.300 -0.105 0.000 1.099 266 M CB -0.672 31.863 32.600 -0.109 0.000 1.427 266 M HN 0.162 nan 8.290 nan 0.000 0.489 267 K N -0.416 119.863 120.400 -0.201 0.000 2.141 267 K HA -0.022 4.298 4.320 -0.001 0.000 0.202 267 K C 2.057 178.569 176.600 -0.147 0.000 1.045 267 K CA 1.221 57.296 56.287 -0.353 0.000 0.971 267 K CB 0.200 32.448 32.500 -0.421 0.000 0.795 267 K HN 0.499 nan 8.250 nan 0.000 0.459 268 C N -1.621 117.649 119.300 -0.049 0.000 2.533 268 C HA 0.422 4.882 4.460 -0.001 0.000 0.272 268 C C 1.397 176.420 174.990 0.055 0.000 1.371 268 C CA 0.056 59.096 59.018 0.035 0.000 1.758 268 C CB -0.326 27.426 27.740 0.020 0.000 1.972 268 C HN 0.554 nan 8.230 nan 0.000 0.522 269 G N -0.273 108.547 108.800 0.034 0.000 2.155 269 G HA2 0.458 4.418 3.960 -0.001 0.000 0.135 269 G HA3 0.458 4.418 3.960 -0.001 0.000 0.135 269 G C 0.569 175.548 174.900 0.133 0.000 1.023 269 G CA 0.150 45.301 45.100 0.086 0.000 0.688 269 G HN 2.399 nan 8.290 nan 0.000 0.499 270 G N -1.238 107.597 108.800 0.057 0.000 2.498 270 G HA2 0.077 4.037 3.960 -0.001 0.000 0.651 270 G HA3 0.077 4.037 3.960 -0.001 0.000 0.651 270 G C 0.859 175.743 174.900 -0.027 0.000 1.284 270 G CA -0.139 44.987 45.100 0.043 0.000 0.950 270 G HN 0.911 nan 8.290 nan 0.000 0.511 271 I N -0.096 120.390 120.570 -0.140 0.000 2.208 271 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 271 I C 2.412 178.400 176.117 -0.214 0.000 1.097 271 I CA 1.906 63.024 61.300 -0.302 0.000 1.363 271 I CB -0.354 37.194 38.000 -0.753 0.000 1.051 271 I HN 0.699 nan 8.210 nan 0.000 0.413 272 H N 1.176 120.136 119.070 -0.182 0.000 2.319 272 H HA -0.192 4.363 4.556 -0.001 0.000 0.299 272 H C 2.071 177.302 175.328 -0.161 0.000 1.092 272 H CA 1.729 57.722 56.048 -0.092 0.000 1.302 272 H CB 0.258 29.912 29.762 -0.180 0.000 1.373 272 H HN 0.278 nan 8.280 nan 0.000 0.497 273 E N 0.435 120.551 120.200 -0.141 0.000 2.072 273 E HA -0.058 4.292 4.350 -0.001 0.000 0.190 273 E C 2.370 178.908 176.600 -0.103 0.000 0.982 273 E CA 0.798 57.121 56.400 -0.128 0.000 0.803 273 E CB -0.318 29.357 29.700 -0.042 0.000 0.755 273 E HN 0.539 nan 8.360 nan 0.000 0.453 274 A N 1.152 123.921 122.820 -0.085 0.000 1.978 274 A HA -0.166 4.154 4.320 -0.001 0.000 0.220 274 A C 2.362 179.899 177.584 -0.079 0.000 1.170 274 A CA 1.068 53.063 52.037 -0.069 0.000 0.636 274 A CB -0.663 18.296 19.000 -0.070 0.000 0.810 274 A HN 0.196 nan 8.150 nan 0.000 0.448 275 L N -0.786 120.370 121.223 -0.111 0.000 2.017 275 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 275 L C 2.625 179.436 176.870 -0.098 0.000 1.073 275 L CA 1.832 56.613 54.840 -0.099 0.000 0.745 275 L CB -0.469 41.525 42.059 -0.109 0.000 0.894 275 L HN 0.376 nan 8.230 nan 0.000 0.432 276 K N 0.293 120.612 120.400 -0.135 0.000 2.020 276 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 276 K C 2.028 178.592 176.600 -0.060 0.000 1.050 276 K CA 1.638 57.862 56.287 -0.105 0.000 0.929 276 K CB -0.394 32.036 32.500 -0.117 0.000 0.714 276 K HN 0.227 nan 8.250 nan 0.000 0.443 277 I N 1.472 122.013 120.570 -0.048 0.000 2.118 277 I HA -0.350 3.819 4.170 -0.001 0.000 0.241 277 I C 2.353 178.455 176.117 -0.025 0.000 1.070 277 I CA 1.441 62.727 61.300 -0.024 0.000 1.327 277 I CB -0.486 37.507 38.000 -0.012 0.000 1.034 277 I HN 0.259 nan 8.210 nan 0.000 0.405 278 N N 0.377 119.057 118.700 -0.033 0.000 2.166 278 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 278 N C 1.895 177.384 175.510 -0.034 0.000 1.019 278 N CA 1.330 54.361 53.050 -0.032 0.000 0.856 278 N CB 0.009 38.474 38.487 -0.036 0.000 0.993 278 N HN 0.257 nan 8.380 nan 0.000 0.426 279 Q N 0.219 119.996 119.800 -0.038 0.000 2.050 279 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 279 Q C 2.288 178.272 176.000 -0.028 0.000 0.980 279 Q CA 1.169 56.951 55.803 -0.035 0.000 0.840 279 Q CB -0.368 28.346 28.738 -0.039 0.000 0.898 279 Q HN 0.538 nan 8.270 nan 0.000 0.424 280 I N 0.147 120.703 120.570 -0.025 0.000 2.226 280 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 280 I C 2.530 178.639 176.117 -0.013 0.000 1.100 280 I CA 0.844 62.134 61.300 -0.016 0.000 1.374 280 I CB -0.275 37.718 38.000 -0.012 0.000 1.057 280 I HN 0.199 nan 8.210 nan 0.000 0.413 281 C N 0.226 119.518 119.300 -0.014 0.000 2.453 281 C HA -0.165 4.294 4.460 -0.001 0.000 0.277 281 C C 2.787 177.767 174.990 -0.016 0.000 1.262 281 C CA 0.995 60.006 59.018 -0.011 0.000 1.718 281 C CB -0.956 26.778 27.740 -0.010 0.000 2.031 281 C HN 0.532 nan 8.230 nan 0.000 0.480 282 E N 0.593 120.778 120.200 -0.024 0.000 2.070 282 E HA -0.246 4.104 4.350 -0.001 0.000 0.197 282 E C 1.891 178.477 176.600 -0.024 0.000 1.004 282 E CA 1.990 58.372 56.400 -0.030 0.000 0.805 282 E CB -0.144 29.531 29.700 -0.042 0.000 0.744 282 E HN 0.577 nan 8.360 nan 0.000 0.451 283 T N 0.067 114.609 114.554 -0.020 0.000 2.833 283 T HA -0.071 4.278 4.350 -0.001 0.000 0.269 283 T C 1.555 176.248 174.700 -0.011 0.000 1.054 283 T CA 1.158 63.249 62.100 -0.015 0.000 1.135 283 T CB -0.129 68.731 68.868 -0.013 0.000 0.869 283 T HN 0.314 nan 8.240 nan 0.000 0.466 284 A N 0.267 123.081 122.820 -0.010 0.000 2.251 284 A HA 0.536 4.855 4.320 -0.001 0.000 0.209 284 A C 1.783 179.363 177.584 -0.006 0.000 1.187 284 A CA 0.612 52.645 52.037 -0.006 0.000 0.823 284 A CB -0.695 18.303 19.000 -0.004 0.000 0.846 284 A HN 0.671 nan 8.150 nan 0.000 0.486 285 G N -0.617 108.178 108.800 -0.009 0.000 2.176 285 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.252 285 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.252 285 G C -0.033 174.863 174.900 -0.007 0.000 1.024 285 G CA 0.433 45.528 45.100 -0.009 0.000 0.755 285 G HN 0.508 nan 8.290 nan 0.000 0.507 286 I N 0.985 121.551 120.570 -0.008 0.000 2.355 286 I HA 0.293 4.463 4.170 -0.001 0.000 0.288 286 I C 0.625 176.737 176.117 -0.009 0.000 0.999 286 I CA -0.751 60.546 61.300 -0.005 0.000 1.163 286 I CB 1.126 39.126 38.000 -0.001 0.000 1.316 286 I HN 0.143 nan 8.210 nan 0.000 0.454 287 E N 4.375 124.571 120.200 -0.007 0.000 2.392 287 E HA 0.318 4.667 4.350 -0.001 0.000 0.256 287 E C -0.932 175.664 176.600 -0.006 0.000 1.145 287 E CA -0.431 55.963 56.400 -0.010 0.000 0.929 287 E CB 1.305 31.001 29.700 -0.006 0.000 0.998 287 E HN 0.513 nan 8.360 nan 0.000 0.442 288 C N 1.415 120.709 119.300 -0.010 0.000 2.667 288 C HA 0.585 5.044 4.460 -0.001 0.000 0.323 288 C C -0.254 174.734 174.990 -0.004 0.000 1.214 288 C CA -0.670 58.344 59.018 -0.006 0.000 1.721 288 C CB 1.098 28.832 27.740 -0.011 0.000 2.275 288 C HN 0.725 nan 8.230 nan 0.000 0.491 289 M N 2.649 122.248 119.600 -0.001 0.000 2.326 289 M HA 0.631 5.111 4.480 -0.001 0.000 0.306 289 M C -1.304 174.992 176.300 -0.007 0.000 1.054 289 M CA -0.555 54.743 55.300 -0.002 0.000 0.922 289 M CB 1.234 33.835 32.600 0.001 0.000 1.632 289 M HN 0.716 nan 8.290 nan 0.000 0.436 290 I N 4.447 125.010 120.570 -0.010 0.000 2.352 290 I HA 0.593 4.762 4.170 -0.001 0.000 0.290 290 I C 0.100 176.203 176.117 -0.023 0.000 1.036 290 I CA 0.438 61.728 61.300 -0.016 0.000 1.336 290 I CB 0.894 38.886 38.000 -0.014 0.000 1.407 290 I HN 0.738 nan 8.210 nan 0.000 0.497 291 G N 5.883 114.667 108.800 -0.026 0.000 2.887 291 G HA2 0.729 4.688 3.960 -0.001 0.000 0.277 291 G HA3 0.729 4.688 3.960 -0.001 0.000 0.277 291 G C -1.209 173.667 174.900 -0.040 0.000 1.346 291 G CA -0.115 44.966 45.100 -0.031 0.000 1.058 291 G HN 1.020 nan 8.290 nan 0.000 0.535 292 C N -2.122 117.152 119.300 -0.043 0.000 3.307 292 C HA 0.762 5.222 4.460 -0.001 0.000 0.333 292 C C -0.554 174.410 174.990 -0.042 0.000 1.291 292 C CA -1.303 57.685 59.018 -0.049 0.000 1.273 292 C CB 0.874 28.579 27.740 -0.058 0.000 1.580 292 C HN 0.651 nan 8.230 nan 0.000 0.481 293 M N 2.187 121.757 119.600 -0.049 0.000 2.314 293 M HA 0.424 4.904 4.480 -0.001 0.000 0.342 293 M C 1.261 177.535 176.300 -0.043 0.000 1.171 293 M CA -0.121 55.154 55.300 -0.041 0.000 1.098 293 M CB 1.105 33.662 32.600 -0.071 0.000 1.559 293 M HN 1.078 nan 8.290 nan 0.000 0.459 294 A N 2.006 124.817 122.820 -0.015 0.000 2.121 294 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 294 A C 1.816 179.368 177.584 -0.052 0.000 1.154 294 A CA 1.470 53.466 52.037 -0.069 0.000 0.679 294 A CB -0.410 18.581 19.000 -0.015 0.000 0.795 294 A HN 0.920 nan 8.150 nan 0.000 0.458 295 E N 0.779 120.956 120.200 -0.038 0.000 2.014 295 E HA -0.059 4.291 4.350 -0.001 0.000 0.190 295 E C 0.816 177.392 176.600 -0.041 0.000 0.980 295 E CA 0.675 57.051 56.400 -0.040 0.000 0.807 295 E CB -0.274 29.392 29.700 -0.057 0.000 0.770 295 E HN 0.861 nan 8.360 nan 0.000 0.451 296 E N 1.467 121.640 120.200 -0.045 0.000 2.537 296 E HA -0.060 4.290 4.350 -0.001 0.000 0.269 296 E C 0.034 176.618 176.600 -0.028 0.000 1.038 296 E CA 0.654 57.032 56.400 -0.036 0.000 0.977 296 E CB 0.308 29.986 29.700 -0.036 0.000 0.973 296 E HN 0.138 nan 8.360 nan 0.000 0.456 297 T N -0.690 113.852 114.554 -0.021 0.000 2.735 297 T HA 0.215 4.565 4.350 -0.001 0.000 0.262 297 T C 1.311 176.008 174.700 -0.005 0.000 0.955 297 T CA -0.050 62.041 62.100 -0.015 0.000 1.022 297 T CB 0.585 69.439 68.868 -0.024 0.000 1.455 297 T HN 0.476 nan 8.240 nan 0.000 0.583 298 T N 1.234 115.784 114.554 -0.006 0.000 2.668 298 T HA -0.196 4.154 4.350 -0.001 0.000 0.265 298 T C 1.862 176.569 174.700 0.010 0.000 1.041 298 T CA 2.299 64.399 62.100 0.001 0.000 1.160 298 T CB -0.801 68.053 68.868 -0.023 0.000 0.857 298 T HN 0.489 nan 8.240 nan 0.000 0.455 299 I N 1.407 121.978 120.570 0.001 0.000 2.076 299 I HA -0.086 4.083 4.170 -0.001 0.000 0.237 299 I C 2.910 179.053 176.117 0.043 0.000 1.059 299 I CA 1.841 63.160 61.300 0.031 0.000 1.317 299 I CB -1.340 36.680 38.000 0.033 0.000 1.037 299 I HN 0.335 nan 8.210 nan 0.000 0.398 300 G N 1.073 109.887 108.800 0.023 0.000 2.529 300 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 300 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 300 G C 1.643 176.553 174.900 0.018 0.000 1.177 300 G CA 0.998 46.107 45.100 0.015 0.000 0.773 300 G HN 0.286 nan 8.290 nan 0.000 0.573 301 I N 1.372 121.952 120.570 0.016 0.000 2.264 301 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 301 I C 2.862 178.995 176.117 0.027 0.000 1.111 301 I CA 1.578 62.889 61.300 0.018 0.000 1.382 301 I CB -1.503 36.518 38.000 0.035 0.000 1.060 301 I HN 0.136 nan 8.210 nan 0.000 0.418 302 T N 1.246 115.827 114.554 0.045 0.000 2.737 302 T HA -0.048 4.301 4.350 -0.001 0.000 0.265 302 T C 2.033 176.812 174.700 0.133 0.000 1.038 302 T CA 1.445 63.583 62.100 0.064 0.000 1.144 302 T CB -0.260 68.671 68.868 0.105 0.000 0.866 302 T HN 0.440 nan 8.240 nan 0.000 0.434 303 A N 1.063 123.966 122.820 0.138 0.000 2.070 303 A HA 0.204 4.524 4.320 -0.001 0.000 0.220 303 A C 2.441 180.084 177.584 0.098 0.000 1.159 303 A CA 1.698 53.822 52.037 0.145 0.000 0.656 303 A CB -0.713 18.332 19.000 0.075 0.000 0.800 303 A HN 0.509 nan 8.150 nan 0.000 0.453 304 A N -0.640 122.213 122.820 0.054 0.000 1.943 304 A HA 0.433 4.753 4.320 -0.001 0.000 0.213 304 A C 2.373 179.970 177.584 0.022 0.000 1.181 304 A CA 1.250 53.301 52.037 0.023 0.000 0.653 304 A CB -0.725 18.274 19.000 -0.001 0.000 0.833 304 A HN 0.910 nan 8.150 nan 0.000 0.451 305 A N -1.043 121.775 122.820 -0.004 0.000 2.015 305 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 305 A C 2.029 179.582 177.584 -0.052 0.000 1.163 305 A CA 1.488 53.492 52.037 -0.055 0.000 0.646 305 A CB -0.784 18.148 19.000 -0.113 0.000 0.806 305 A HN 0.612 nan 8.150 nan 0.000 0.448 306 H N -1.080 118.032 119.070 0.069 0.000 2.307 306 H HA -0.062 4.493 4.556 -0.001 0.000 0.303 306 H C 2.113 177.505 175.328 0.106 0.000 1.073 306 H CA 1.772 57.896 56.048 0.126 0.000 1.338 306 H CB -0.527 29.324 29.762 0.149 0.000 1.389 306 H HN 0.437 nan 8.280 nan 0.000 0.503 307 L N 1.033 122.365 121.223 0.182 0.000 2.042 307 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 307 L C 2.483 179.398 176.870 0.076 0.000 1.076 307 L CA 1.946 56.840 54.840 0.091 0.000 0.749 307 L CB -0.763 41.305 42.059 0.015 0.000 0.893 307 L HN 0.187 nan 8.230 nan 0.000 0.432 308 A N -0.555 122.299 122.820 0.056 0.000 1.873 308 A HA -0.036 4.284 4.320 -0.001 0.000 0.215 308 A C 2.466 180.082 177.584 0.054 0.000 1.186 308 A CA 1.683 53.742 52.037 0.036 0.000 0.616 308 A CB -1.230 17.778 19.000 0.013 0.000 0.823 308 A HN 0.575 nan 8.150 nan 0.000 0.442 309 A N -0.054 122.794 122.820 0.047 0.000 1.908 309 A HA 0.106 4.426 4.320 -0.001 0.000 0.218 309 A C 2.488 180.139 177.584 0.111 0.000 1.181 309 A CA 2.256 54.306 52.037 0.023 0.000 0.627 309 A CB -1.005 17.942 19.000 -0.089 0.000 0.818 309 A HN 1.082 nan 8.150 nan 0.000 0.445 310 A N -1.601 121.321 122.820 0.169 0.000 1.930 310 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 310 A C 1.225 178.917 177.584 0.180 0.000 1.175 310 A CA 0.820 52.991 52.037 0.223 0.000 0.627 310 A CB -0.142 18.998 19.000 0.233 0.000 0.815 310 A HN 0.472 nan 8.150 nan 0.000 0.443 311 Q N -0.242 119.616 119.800 0.097 0.000 2.331 311 Q HA 0.193 4.532 4.340 -0.001 0.000 0.257 311 Q C 0.530 176.474 176.000 -0.094 0.000 0.957 311 Q CA -0.125 55.677 55.803 -0.001 0.000 0.923 311 Q CB 1.649 30.381 28.738 -0.010 0.000 1.212 311 Q HN 0.595 nan 8.270 nan 0.000 0.443 312 K N 3.045 123.230 120.400 -0.359 0.000 2.097 312 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 312 K C 1.129 177.570 176.600 -0.265 0.000 1.049 312 K CA 1.548 57.453 56.287 -0.637 0.000 0.933 312 K CB 0.284 32.075 32.500 -1.182 0.000 0.717 312 K HN 0.358 nan 8.250 nan 0.000 0.442 313 N N 0.571 119.162 118.700 -0.182 0.000 2.512 313 N HA -0.028 4.711 4.740 -0.001 0.000 0.183 313 N C -0.167 175.309 175.510 -0.056 0.000 1.073 313 N CA 0.380 53.370 53.050 -0.101 0.000 0.911 313 N CB 0.073 38.513 38.487 -0.080 0.000 0.964 313 N HN 0.163 nan 8.380 nan 0.000 0.447 314 I N 1.074 121.616 120.570 -0.046 0.000 2.269 314 I HA 0.060 4.230 4.170 -0.001 0.000 0.293 314 I C 0.913 177.028 176.117 -0.003 0.000 1.106 314 I CA -0.172 61.117 61.300 -0.018 0.000 1.248 314 I CB 0.825 38.820 38.000 -0.008 0.000 1.444 314 I HN 0.143 nan 8.210 nan 0.000 0.497 315 T N 2.233 116.787 114.554 -0.001 0.000 3.044 315 T HA 0.249 4.598 4.350 -0.001 0.000 0.250 315 T C 0.905 175.614 174.700 0.016 0.000 1.081 315 T CA 0.001 62.109 62.100 0.013 0.000 1.040 315 T CB 0.208 69.082 68.868 0.011 0.000 0.962 315 T HN 0.388 nan 8.240 nan 0.000 0.506 316 R N 0.408 120.914 120.500 0.010 0.000 2.807 316 R HA 0.801 5.140 4.340 -0.001 0.000 0.276 316 R C -1.478 174.824 176.300 0.004 0.000 0.979 316 R CA -0.826 55.281 56.100 0.010 0.000 0.928 316 R CB 2.277 32.584 30.300 0.011 0.000 1.191 316 R HN 0.259 nan 8.270 nan 0.000 0.471 317 A N 1.036 123.857 122.820 0.002 0.000 2.398 317 A HA 0.390 4.710 4.320 -0.001 0.000 0.301 317 A C -1.403 176.167 177.584 -0.023 0.000 1.041 317 A CA -0.571 51.459 52.037 -0.011 0.000 0.711 317 A CB 1.565 20.559 19.000 -0.010 0.000 1.240 317 A HN 0.712 nan 8.150 nan 0.000 0.420 318 D N 2.427 122.802 120.400 -0.042 0.000 2.513 318 D HA 0.412 5.051 4.640 -0.001 0.000 0.295 318 D C -1.258 174.978 176.300 -0.106 0.000 1.202 318 D CA 0.076 54.033 54.000 -0.071 0.000 0.849 318 D CB -0.009 40.763 40.800 -0.047 0.000 1.116 318 D HN 0.348 nan 8.370 nan 0.000 0.502 319 L N 2.660 123.799 121.223 -0.141 0.000 2.387 319 L HA 0.423 4.762 4.340 -0.001 0.000 0.259 319 L C -0.413 176.253 176.870 -0.339 0.000 1.050 319 L CA -0.478 54.270 54.840 -0.153 0.000 0.922 319 L CB 1.012 43.029 42.059 -0.070 0.000 1.280 319 L HN 0.175 nan 8.230 nan 0.000 0.449 320 D N 0.673 120.832 120.400 -0.401 0.000 2.760 320 D HA 0.115 4.754 4.640 -0.001 0.000 0.314 320 D C 1.027 177.176 176.300 -0.252 0.000 1.464 320 D CA -0.267 53.324 54.000 -0.681 0.000 0.797 320 D CB 0.751 41.045 40.800 -0.843 0.000 1.149 320 D HN 0.233 nan 8.370 nan 0.000 0.455 321 A N 0.254 123.002 122.820 -0.121 0.000 2.235 321 A HA 0.101 4.421 4.320 -0.001 0.000 0.208 321 A C 1.877 179.466 177.584 0.009 0.000 1.172 321 A CA 1.418 53.405 52.037 -0.082 0.000 0.786 321 A CB -0.460 18.499 19.000 -0.068 0.000 0.804 321 A HN 0.386 nan 8.150 nan 0.000 0.479 322 T N -5.190 109.455 114.554 0.151 0.000 2.978 322 T HA 0.127 4.477 4.350 -0.001 0.000 0.248 322 T C 1.210 176.038 174.700 0.214 0.000 1.018 322 T CA 0.118 62.315 62.100 0.162 0.000 1.026 322 T CB -0.503 68.458 68.868 0.155 0.000 1.032 322 T HN 0.100 nan 8.240 nan 0.000 0.485 323 F N 2.862 122.781 119.950 -0.051 0.000 2.529 323 F HA 0.288 4.814 4.527 -0.001 0.000 0.297 323 F C 2.099 177.857 175.800 -0.070 0.000 1.114 323 F CA 0.408 58.384 58.000 -0.040 0.000 1.467 323 F CB -0.670 38.309 39.000 -0.036 0.000 1.096 323 F HN 0.474 nan 8.300 nan 0.000 0.586 324 G N -0.967 107.885 108.800 0.087 0.000 3.596 324 G HA2 0.360 4.319 3.960 -0.001 0.000 0.274 324 G HA3 0.360 4.319 3.960 -0.001 0.000 0.274 324 G C 0.234 175.128 174.900 -0.009 0.000 1.007 324 G CA -0.194 44.906 45.100 -0.000 0.000 0.825 324 G HN 0.079 nan 8.290 nan 0.000 0.508 325 L N 0.116 121.340 121.223 0.002 0.000 2.379 325 L HA 0.443 4.782 4.340 -0.001 0.000 0.269 325 L C 1.111 177.973 176.870 -0.012 0.000 1.084 325 L CA -0.608 54.227 54.840 -0.008 0.000 0.802 325 L CB 1.579 43.633 42.059 -0.007 0.000 1.175 325 L HN 0.086 nan 8.230 nan 0.000 0.448 326 E N -0.139 120.054 120.200 -0.013 0.000 2.102 326 E HA -0.005 4.345 4.350 -0.001 0.000 0.190 326 E C 0.446 177.034 176.600 -0.020 0.000 0.971 326 E CA 0.641 57.032 56.400 -0.015 0.000 0.821 326 E CB 0.445 30.139 29.700 -0.010 0.000 0.777 326 E HN 0.661 nan 8.360 nan 0.000 0.460 327 T N -0.874 113.667 114.554 -0.021 0.000 2.807 327 T HA 0.673 5.022 4.350 -0.001 0.000 0.277 327 T C -1.685 172.997 174.700 -0.030 0.000 1.006 327 T CA -0.585 61.500 62.100 -0.025 0.000 1.006 327 T CB 1.687 70.541 68.868 -0.024 0.000 1.274 327 T HN 0.047 nan 8.240 nan 0.000 0.569 328 A N 2.186 124.984 122.820 -0.036 0.000 2.343 328 A HA 0.688 5.007 4.320 -0.001 0.000 0.308 328 A C -2.003 175.546 177.584 -0.058 0.000 1.092 328 A CA -1.486 50.524 52.037 -0.045 0.000 0.751 328 A CB 1.405 20.377 19.000 -0.047 0.000 1.203 328 A HN 0.706 nan 8.150 nan 0.000 0.452 329 P HA 0.106 nan 4.420 nan 0.000 0.242 329 P C 0.069 177.284 177.300 -0.141 0.000 1.197 329 P CA 0.694 63.741 63.100 -0.090 0.000 0.765 329 P CB 0.222 31.872 31.700 -0.082 0.000 0.936 330 V N -1.637 118.190 119.914 -0.144 0.000 3.264 330 V HA 0.301 4.420 4.120 -0.001 0.000 0.294 330 V C -1.256 174.756 176.094 -0.136 0.000 1.429 330 V CA -0.528 61.650 62.300 -0.205 0.000 1.053 330 V CB 2.187 33.796 31.823 -0.357 0.000 1.128 330 V HN -0.139 nan 8.190 nan 0.000 0.452 331 T N 2.708 117.188 114.554 -0.123 0.000 2.875 331 T HA 0.799 5.148 4.350 -0.001 0.000 0.284 331 T C 0.170 174.841 174.700 -0.048 0.000 0.995 331 T CA 0.659 62.723 62.100 -0.060 0.000 1.060 331 T CB 0.960 69.815 68.868 -0.021 0.000 0.967 331 T HN 1.969 nan 8.240 nan 0.000 0.476 332 G N 1.179 109.967 108.800 -0.021 0.000 2.500 332 G HA2 0.397 4.356 3.960 -0.001 0.000 0.209 332 G HA3 0.397 4.356 3.960 -0.001 0.000 0.209 332 G C 0.223 175.128 174.900 0.009 0.000 1.283 332 G CA -0.261 44.843 45.100 0.007 0.000 0.960 332 G HN 1.812 nan 8.290 nan 0.000 0.528 333 G N -1.998 106.828 108.800 0.042 0.000 2.601 333 G HA2 0.198 4.158 3.960 -0.001 0.000 0.252 333 G HA3 0.198 4.158 3.960 -0.001 0.000 0.252 333 G C 1.043 175.956 174.900 0.022 0.000 1.294 333 G CA 1.095 46.224 45.100 0.048 0.000 0.912 333 G HN 2.311 nan 8.290 nan 0.000 0.574 334 V N 0.622 120.548 119.914 0.020 0.000 2.740 334 V HA 0.509 4.628 4.120 -0.001 0.000 0.303 334 V C 1.268 177.362 176.094 -0.000 0.000 1.054 334 V CA 1.069 63.381 62.300 0.020 0.000 1.106 334 V CB 1.241 33.100 31.823 0.060 0.000 0.957 334 V HN 1.915 nan 8.190 nan 0.000 0.486 335 S N 4.653 120.334 115.700 -0.032 0.000 2.580 335 S HA 0.237 4.706 4.470 -0.001 0.000 0.274 335 S C 0.727 175.235 174.600 -0.153 0.000 1.329 335 S CA -0.542 57.607 58.200 -0.084 0.000 1.036 335 S CB 1.016 64.152 63.200 -0.106 0.000 0.919 335 S HN 0.686 nan 8.310 nan 0.000 0.515 336 L N 2.855 123.987 121.223 -0.152 0.000 2.376 336 L HA 0.242 4.581 4.340 -0.001 0.000 0.219 336 L C 1.439 178.092 176.870 -0.361 0.000 1.133 336 L CA 0.895 55.622 54.840 -0.189 0.000 0.816 336 L CB -0.903 41.093 42.059 -0.104 0.000 0.933 336 L HN 0.772 nan 8.230 nan 0.000 0.449 337 E N 0.657 120.660 120.200 -0.328 0.000 2.568 337 E HA -0.011 4.339 4.350 -0.001 0.000 0.262 337 E C 0.197 176.404 176.600 -0.655 0.000 0.961 337 E CA 0.124 56.321 56.400 -0.339 0.000 0.945 337 E CB 0.559 30.123 29.700 -0.226 0.000 0.924 337 E HN 0.266 nan 8.360 nan 0.000 0.467 338 A N 6.078 128.657 122.820 -0.402 0.000 3.004 338 A HA 0.141 4.460 4.320 -0.001 0.000 0.286 338 A C -0.436 177.239 177.584 0.152 0.000 1.632 338 A CA -0.248 51.653 52.037 -0.228 0.000 1.339 338 A CB -0.378 18.709 19.000 0.145 0.000 1.136 338 A HN 0.480 nan 8.150 nan 0.000 0.577 339 K N 1.609 121.990 120.400 -0.031 0.000 2.316 339 K HA 0.601 4.920 4.320 -0.001 0.000 0.251 339 K C -2.692 173.763 176.600 -0.242 0.000 0.934 339 K CA -1.963 54.236 56.287 -0.147 0.000 0.802 339 K CB 2.584 34.991 32.500 -0.155 0.000 1.171 339 K HN 0.088 nan 8.250 nan 0.000 0.426 340 P HA -0.140 nan 4.420 nan 0.000 0.217 340 P C 0.422 177.608 177.300 -0.189 0.000 1.154 340 P CA 0.542 63.225 63.100 -0.695 0.000 0.841 340 P CB 0.162 31.388 31.700 -0.790 0.000 0.788 341 L N 1.245 122.364 121.223 -0.173 0.000 2.361 341 L HA 0.192 4.531 4.340 -0.001 0.000 0.278 341 L C -0.370 176.475 176.870 -0.042 0.000 1.113 341 L CA -0.013 54.774 54.840 -0.088 0.000 0.849 341 L CB -0.554 41.450 42.059 -0.092 0.000 1.155 341 L HN -0.155 nan 8.230 nan 0.000 0.452 342 L N 5.799 127.009 121.223 -0.022 0.000 2.325 342 L HA 0.540 4.879 4.340 -0.001 0.000 0.281 342 L C -0.201 176.638 176.870 -0.052 0.000 1.004 342 L CA -0.506 54.327 54.840 -0.012 0.000 0.823 342 L CB 1.464 43.537 42.059 0.023 0.000 1.236 342 L HN 0.599 nan 8.230 nan 0.000 0.415 343 E N 3.809 123.977 120.200 -0.053 0.000 2.221 343 E HA 0.654 5.004 4.350 -0.001 0.000 0.268 343 E C -1.158 175.406 176.600 -0.060 0.000 0.933 343 E CA -0.837 55.523 56.400 -0.066 0.000 0.809 343 E CB 2.820 32.492 29.700 -0.046 0.000 1.190 343 E HN 0.412 nan 8.360 nan 0.000 0.406 344 L N 1.562 122.746 121.223 -0.065 0.000 2.322 344 L HA 0.472 4.812 4.340 -0.001 0.000 0.281 344 L C 0.618 177.581 176.870 0.155 0.000 1.014 344 L CA -0.813 54.038 54.840 0.019 0.000 0.815 344 L CB 1.652 43.706 42.059 -0.008 0.000 1.247 344 L HN 0.607 nan 8.230 nan 0.000 0.421 345 G N 0.899 109.803 108.800 0.172 0.000 2.599 345 G HA2 0.167 4.126 3.960 -0.001 0.000 0.264 345 G HA3 0.167 4.126 3.960 -0.001 0.000 0.264 345 G C 0.464 175.499 174.900 0.226 0.000 1.200 345 G CA -0.373 44.826 45.100 0.165 0.000 0.896 345 G HN 0.681 nan 8.290 nan 0.000 0.536 346 E N 0.038 120.331 120.200 0.155 0.000 2.502 346 E HA 0.105 4.455 4.350 -0.001 0.000 0.194 346 E C 1.618 178.256 176.600 0.063 0.000 1.062 346 E CA 0.150 56.618 56.400 0.113 0.000 0.867 346 E CB -0.289 29.460 29.700 0.082 0.000 0.888 346 E HN 0.514 nan 8.360 nan 0.000 0.510 347 A N 1.426 124.296 122.820 0.083 0.000 2.507 347 A HA 0.332 4.651 4.320 -0.001 0.000 0.235 347 A C 0.597 178.198 177.584 0.029 0.000 1.070 347 A CA 0.346 52.419 52.037 0.060 0.000 0.768 347 A CB 0.242 19.291 19.000 0.082 0.000 1.011 347 A HN 0.204 nan 8.150 nan 0.000 0.502 348 A N 1.050 123.878 122.820 0.015 0.000 2.425 348 A HA 0.564 4.883 4.320 -0.001 0.000 0.249 348 A C 1.548 179.121 177.584 -0.019 0.000 1.084 348 A CA 0.747 52.776 52.037 -0.015 0.000 0.781 348 A CB -0.791 18.206 19.000 -0.004 0.000 1.019 348 A HN 2.885 nan 8.150 nan 0.000 0.490 349 G N 0.358 109.118 108.800 -0.068 0.000 2.583 349 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.292 349 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.292 349 G C 0.909 175.750 174.900 -0.098 0.000 1.203 349 G CA 0.669 45.721 45.100 -0.080 0.000 0.987 349 G HN 1.086 nan 8.290 nan 0.000 0.554 350 L N 1.754 122.988 121.223 0.020 0.000 2.240 350 L HA 0.332 4.671 4.340 -0.001 0.000 0.211 350 L C 2.352 179.346 176.870 0.207 0.000 1.106 350 L CA 1.198 56.118 54.840 0.134 0.000 0.793 350 L CB -0.565 41.602 42.059 0.180 0.000 0.927 350 L HN 2.071 nan 8.230 nan 0.000 0.446 351 G N 1.083 109.975 108.800 0.154 0.000 2.204 351 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 351 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 351 G C -0.128 174.856 174.900 0.141 0.000 1.062 351 G CA -0.114 45.073 45.100 0.145 0.000 0.798 351 G HN 0.261 nan 8.290 nan 0.000 0.496 352 I N 0.413 121.093 120.570 0.183 0.000 2.740 352 I HA 0.759 4.929 4.170 -0.001 0.000 0.303 352 I C 0.343 176.594 176.117 0.223 0.000 1.044 352 I CA -0.505 60.872 61.300 0.128 0.000 1.064 352 I CB 2.410 40.454 38.000 0.074 0.000 1.249 352 I HN 0.483 nan 8.210 nan 0.000 0.433 353 S N 1.600 117.293 115.700 -0.011 0.000 2.567 353 S HA 0.474 4.943 4.470 -0.001 0.000 0.270 353 S C -0.674 173.886 174.600 -0.067 0.000 1.152 353 S CA -1.031 57.240 58.200 0.118 0.000 0.835 353 S CB 1.092 64.438 63.200 0.244 0.000 1.115 353 S HN 0.604 nan 8.310 nan 0.000 0.459 354 H N 0.000 119.002 119.070 -0.114 0.000 2.539 354 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 354 H CA 0.000 55.988 56.048 -0.100 0.000 1.023 354 H CB 0.000 29.762 29.762 0.001 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496