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 3jw7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 K N 4.870 125.277 120.400 0.012 0.000 2.468 2 K HA 0.613 4.933 4.320 0.000 0.000 0.252 2 K C -1.193 175.398 176.600 -0.015 0.000 0.932 2 K CA -0.756 55.529 56.287 -0.004 0.000 0.794 2 K CB 2.564 35.060 32.500 -0.005 0.000 1.241 2 K HN 0.633 nan 8.250 nan 0.000 0.428 3 I N 3.296 123.849 120.570 -0.028 0.000 2.533 3 I HA -0.041 4.129 4.170 0.000 0.000 0.284 3 I C 1.445 177.544 176.117 -0.031 0.000 1.109 3 I CA 0.375 61.653 61.300 -0.036 0.000 1.412 3 I CB 0.680 38.649 38.000 -0.051 0.000 1.396 3 I HN 0.709 nan 8.210 nan 0.000 0.543 4 K N 4.466 124.851 120.400 -0.025 0.000 2.190 4 K HA 0.070 4.390 4.320 0.000 0.000 0.202 4 K C 0.422 176.996 176.600 -0.043 0.000 1.045 4 K CA 0.620 56.894 56.287 -0.022 0.000 0.976 4 K CB 0.486 32.985 32.500 -0.002 0.000 0.849 4 K HN 0.572 nan 8.250 nan 0.000 0.468 5 Q N -0.082 119.684 119.800 -0.056 0.000 2.426 5 Q HA 0.336 4.676 4.340 0.000 0.000 0.278 5 Q C -2.138 173.733 176.000 -0.214 0.000 1.007 5 Q CA -0.691 55.012 55.803 -0.165 0.000 0.850 5 Q CB 2.549 31.149 28.738 -0.229 0.000 1.427 5 Q HN -0.016 nan 8.270 nan 0.000 0.391 6 V N 3.807 123.542 119.914 -0.300 0.000 2.409 6 V HA 0.521 4.641 4.120 0.000 0.000 0.291 6 V C -1.036 174.870 176.094 -0.313 0.000 1.020 6 V CA -0.650 61.533 62.300 -0.195 0.000 0.848 6 V CB 1.233 32.999 31.823 -0.094 0.000 0.990 6 V HN 0.803 nan 8.190 nan 0.000 0.430 7 H N 2.544 121.581 119.070 -0.055 0.000 2.472 7 H HA 0.819 5.375 4.556 0.000 0.000 0.338 7 H C -0.457 174.845 175.328 -0.042 0.000 1.133 7 H CA -0.698 55.322 56.048 -0.048 0.000 1.216 7 H CB 2.053 31.783 29.762 -0.054 0.000 1.497 7 H HN 0.475 nan 8.280 nan 0.000 0.500 8 V N 3.016 122.976 119.914 0.076 0.000 2.971 8 V HA 0.691 4.811 4.120 0.000 0.000 0.309 8 V C -1.357 174.756 176.094 0.030 0.000 1.130 8 V CA -0.726 61.596 62.300 0.036 0.000 0.964 8 V CB 1.804 33.628 31.823 0.002 0.000 1.029 8 V HN 1.036 nan 8.190 nan 0.000 0.427 9 R N 4.704 125.218 120.500 0.024 0.000 2.739 9 R HA 0.906 5.246 4.340 0.000 0.000 0.271 9 R C -1.013 175.292 176.300 0.009 0.000 1.010 9 R CA -0.495 55.615 56.100 0.017 0.000 0.897 9 R CB 1.980 32.295 30.300 0.024 0.000 1.236 9 R HN 0.988 nan 8.270 nan 0.000 0.466 10 A N 0.921 123.743 122.820 0.003 0.000 2.327 10 A HA 0.517 4.837 4.320 0.000 0.000 0.283 10 A C -0.489 177.096 177.584 0.001 0.000 1.127 10 A CA -0.465 51.570 52.037 -0.003 0.000 0.810 10 A CB 1.237 20.232 19.000 -0.009 0.000 1.066 10 A HN 0.624 nan 8.150 nan 0.000 0.492 11 S N 1.363 117.062 115.700 -0.002 0.000 2.605 11 S HA 0.551 5.021 4.470 0.000 0.000 0.308 11 S C -0.923 173.673 174.600 -0.007 0.000 1.113 11 S CA -0.685 57.514 58.200 -0.000 0.000 1.049 11 S CB 0.363 63.565 63.200 0.003 0.000 1.001 11 S HN 0.569 nan 8.310 nan 0.000 0.480 12 K N 4.927 125.324 120.400 -0.005 0.000 2.572 12 K HA 0.482 4.802 4.320 0.000 0.000 0.244 12 K C -1.194 175.405 176.600 -0.002 0.000 0.965 12 K CA -0.281 56.002 56.287 -0.006 0.000 0.943 12 K CB 1.340 33.838 32.500 -0.005 0.000 1.154 12 K HN 0.574 nan 8.250 nan 0.000 0.447 13 I N 3.023 123.591 120.570 -0.003 0.000 2.382 13 I HA 0.210 4.380 4.170 0.000 0.000 0.286 13 I C 0.068 176.189 176.117 0.007 0.000 1.002 13 I CA -0.860 60.441 61.300 0.002 0.000 1.135 13 I CB 1.489 39.489 38.000 -0.000 0.000 1.288 13 I HN 0.394 nan 8.210 nan 0.000 0.448 14 K N 6.704 127.112 120.400 0.013 0.000 2.436 14 K HA 0.329 4.649 4.320 0.000 0.000 0.275 14 K C -0.773 175.846 176.600 0.031 0.000 0.999 14 K CA -0.233 56.067 56.287 0.022 0.000 0.980 14 K CB 0.706 33.220 32.500 0.023 0.000 0.919 14 K HN 0.542 nan 8.250 nan 0.000 0.484 15 L N 4.651 125.901 121.223 0.044 0.000 2.357 15 L HA 0.184 4.524 4.340 0.000 0.000 0.273 15 L C 1.297 178.214 176.870 0.078 0.000 1.080 15 L CA -0.422 54.457 54.840 0.065 0.000 0.803 15 L CB 1.233 43.346 42.059 0.091 0.000 1.174 15 L HN 0.753 nan 8.230 nan 0.000 0.443 16 K N 0.768 121.223 120.400 0.091 0.000 2.211 16 K HA -0.017 4.303 4.320 0.000 0.000 0.203 16 K C -0.198 176.457 176.600 0.092 0.000 1.050 16 K CA 1.085 57.422 56.287 0.084 0.000 0.945 16 K CB 0.155 32.708 32.500 0.089 0.000 0.732 16 K HN 0.572 nan 8.250 nan 0.000 0.451 17 E N -0.290 119.995 120.200 0.142 0.000 2.356 17 E HA 0.123 4.473 4.350 0.000 0.000 0.275 17 E C -1.304 175.406 176.600 0.183 0.000 0.904 17 E CA -0.483 55.988 56.400 0.120 0.000 0.757 17 E CB 2.246 32.001 29.700 0.091 0.000 1.232 17 E HN -0.186 nan 8.360 nan 0.000 0.442 18 T N 1.091 115.697 114.554 0.087 0.000 2.910 18 T HA 0.427 4.777 4.350 0.000 0.000 0.293 18 T C -1.098 173.655 174.700 0.087 0.000 1.015 18 T CA -0.094 62.079 62.100 0.121 0.000 1.094 18 T CB 0.121 69.021 68.868 0.054 0.000 0.968 18 T HN 0.211 nan 8.240 nan 0.000 0.521 19 F N 1.989 121.955 119.950 0.026 0.000 2.495 19 F HA 0.469 4.995 4.527 -0.000 0.000 0.327 19 F C 0.626 176.440 175.800 0.023 0.000 1.103 19 F CA -0.581 57.430 58.000 0.020 0.000 0.949 19 F CB 2.434 41.447 39.000 0.021 0.000 1.142 19 F HN 0.422 nan 8.300 nan 0.000 0.457 20 T N 5.439 120.035 114.554 0.069 0.000 2.807 20 T HA 0.712 5.062 4.350 0.000 0.000 0.279 20 T C -0.355 174.349 174.700 0.007 0.000 0.993 20 T CA -0.445 61.671 62.100 0.027 0.000 0.970 20 T CB 0.963 69.812 68.868 -0.032 0.000 0.950 20 T HN 0.505 nan 8.240 nan 0.000 0.441 21 I N -0.288 120.250 120.570 -0.053 0.000 3.294 21 I HA 0.838 5.008 4.170 0.000 0.000 0.311 21 I C 1.403 177.412 176.117 -0.180 0.000 1.111 21 I CA -1.419 59.819 61.300 -0.105 0.000 0.976 21 I CB 1.064 38.996 38.000 -0.113 0.000 1.260 21 I HN 0.559 nan 8.210 nan 0.000 0.474 22 A N 1.337 124.043 122.820 -0.189 0.000 2.024 22 A HA -0.010 4.310 4.320 0.000 0.000 0.220 22 A C 1.920 179.362 177.584 -0.237 0.000 1.164 22 A CA 1.560 53.485 52.037 -0.187 0.000 0.643 22 A CB -0.962 17.921 19.000 -0.195 0.000 0.806 22 A HN 0.734 nan 8.150 nan 0.000 0.451 23 L N -2.185 118.807 121.223 -0.386 0.000 2.446 23 L HA 0.331 4.671 4.340 0.000 0.000 0.219 23 L C 1.284 177.738 176.870 -0.693 0.000 1.116 23 L CA 0.406 54.918 54.840 -0.546 0.000 0.844 23 L CB -0.350 41.260 42.059 -0.748 0.000 0.970 23 L HN 0.580 nan 8.230 nan 0.000 0.457 24 G N -0.513 107.914 108.800 -0.622 0.000 2.351 24 G HA2 0.226 4.186 3.960 0.000 0.000 0.279 24 G HA3 0.226 4.186 3.960 0.000 0.000 0.279 24 G C -1.097 173.748 174.900 -0.092 0.000 1.297 24 G CA -0.095 44.825 45.100 -0.301 0.000 0.886 24 G HN -0.038 nan 8.290 nan 0.000 0.493 25 T N -1.963 112.680 114.554 0.148 0.000 2.907 25 T HA 0.785 5.135 4.350 0.000 0.000 0.292 25 T C -0.659 174.201 174.700 0.267 0.000 1.043 25 T CA -0.616 61.592 62.100 0.181 0.000 1.003 25 T CB 2.145 71.073 68.868 0.099 0.000 1.084 25 T HN 1.400 nan 8.240 nan 0.000 0.483 26 I N 1.735 122.440 120.570 0.226 0.000 2.582 26 I HA 0.459 4.629 4.170 0.000 0.000 0.292 26 I C 0.209 176.406 176.117 0.133 0.000 1.066 26 I CA -0.780 60.618 61.300 0.164 0.000 1.053 26 I CB 1.938 40.023 38.000 0.142 0.000 1.241 26 I HN 1.007 nan 8.210 nan 0.000 0.421 27 E N 4.253 124.505 120.200 0.087 0.000 2.606 27 E HA 0.189 4.539 4.350 0.000 0.000 0.224 27 E C -0.358 176.273 176.600 0.052 0.000 0.930 27 E CA -0.019 56.427 56.400 0.077 0.000 1.125 27 E CB 1.049 30.785 29.700 0.060 0.000 1.123 27 E HN 0.343 nan 8.360 nan 0.000 0.522 28 S N 0.025 115.744 115.700 0.032 0.000 2.536 28 S HA 0.657 5.127 4.470 0.000 0.000 0.271 28 S C -1.614 172.980 174.600 -0.010 0.000 1.134 28 S CA -0.214 57.993 58.200 0.012 0.000 0.897 28 S CB 1.650 64.854 63.200 0.007 0.000 1.094 28 S HN 0.310 nan 8.310 nan 0.000 0.473 29 A N 3.518 126.328 122.820 -0.017 0.000 2.444 29 A HA 0.563 4.883 4.320 0.000 0.000 0.332 29 A C -1.023 176.541 177.584 -0.033 0.000 1.430 29 A CA -0.507 51.508 52.037 -0.037 0.000 0.975 29 A CB -0.049 18.926 19.000 -0.041 0.000 1.147 29 A HN 0.698 nan 8.150 nan 0.000 0.524 30 D N 2.236 122.611 120.400 -0.042 0.000 2.349 30 D HA 0.516 5.156 4.640 0.000 0.000 0.232 30 D C 0.085 176.359 176.300 -0.043 0.000 1.071 30 D CA 0.211 54.189 54.000 -0.036 0.000 0.832 30 D CB 1.663 42.442 40.800 -0.035 0.000 1.086 30 D HN 0.533 nan 8.370 nan 0.000 0.504 31 S N -0.028 115.652 115.700 -0.032 0.000 2.697 31 S HA 0.854 5.324 4.470 0.000 0.000 0.289 31 S C -0.885 173.703 174.600 -0.020 0.000 1.149 31 S CA -1.089 57.092 58.200 -0.032 0.000 0.850 31 S CB 1.892 65.074 63.200 -0.030 0.000 1.151 31 S HN 0.376 nan 8.310 nan 0.000 0.491 32 A N 0.916 123.725 122.820 -0.018 0.000 2.271 32 A HA 0.747 5.067 4.320 0.000 0.000 0.317 32 A C -0.545 177.045 177.584 0.009 0.000 1.245 32 A CA -0.782 51.249 52.037 -0.009 0.000 0.857 32 A CB -0.104 18.884 19.000 -0.019 0.000 1.175 32 A HN 0.774 nan 8.150 nan 0.000 0.512 33 I N 3.294 123.878 120.570 0.023 0.000 2.321 33 I HA 0.334 4.504 4.170 0.000 0.000 0.291 33 I C -0.554 175.593 176.117 0.050 0.000 0.998 33 I CA -0.598 60.732 61.300 0.050 0.000 1.227 33 I CB 1.691 39.732 38.000 0.068 0.000 1.368 33 I HN 0.302 nan 8.210 nan 0.000 0.466 34 V N 6.323 126.268 119.914 0.051 0.000 2.547 34 V HA 0.383 4.503 4.120 0.000 0.000 0.299 34 V C -0.236 175.844 176.094 -0.024 0.000 1.040 34 V CA -0.598 61.718 62.300 0.025 0.000 0.913 34 V CB 1.930 33.766 31.823 0.021 0.000 0.992 34 V HN 0.682 nan 8.190 nan 0.000 0.449 35 E N 4.338 124.506 120.200 -0.054 0.000 2.255 35 E HA 0.480 4.830 4.350 0.000 0.000 0.256 35 E C -1.269 175.304 176.600 -0.044 0.000 0.887 35 E CA -0.354 55.922 56.400 -0.205 0.000 0.782 35 E CB 2.248 31.770 29.700 -0.296 0.000 1.214 35 E HN 0.530 nan 8.360 nan 0.000 0.417 36 I N 2.756 123.268 120.570 -0.097 0.000 2.297 36 I HA 0.144 4.314 4.170 0.000 0.000 0.291 36 I C 0.287 176.378 176.117 -0.043 0.000 1.033 36 I CA -0.276 61.001 61.300 -0.038 0.000 1.253 36 I CB 0.902 38.863 38.000 -0.065 0.000 1.396 36 I HN 0.461 nan 8.210 nan 0.000 0.476 37 E N 5.828 126.047 120.200 0.032 0.000 2.227 37 E HA 0.310 4.660 4.350 0.000 0.000 0.282 37 E C -0.405 176.196 176.600 0.002 0.000 1.015 37 E CA -0.528 55.884 56.400 0.020 0.000 0.823 37 E CB 1.254 31.022 29.700 0.113 0.000 1.081 37 E HN 0.655 nan 8.360 nan 0.000 0.396 38 T N 1.234 115.780 114.554 -0.013 0.000 2.912 38 T HA 0.226 4.576 4.350 0.000 0.000 0.280 38 T C 1.030 175.728 174.700 -0.003 0.000 0.989 38 T CA -0.826 61.267 62.100 -0.012 0.000 0.995 38 T CB 1.336 70.197 68.868 -0.013 0.000 1.077 38 T HN 0.403 nan 8.240 nan 0.000 0.531 39 E N 0.879 121.078 120.200 -0.002 0.000 2.077 39 E HA -0.168 4.182 4.350 0.000 0.000 0.193 39 E C 2.046 178.647 176.600 0.001 0.000 0.989 39 E CA 1.748 58.148 56.400 -0.000 0.000 0.800 39 E CB -0.248 29.451 29.700 -0.002 0.000 0.746 39 E HN 0.968 nan 8.360 nan 0.000 0.452 40 E N -0.410 119.792 120.200 0.003 0.000 2.409 40 E HA -0.034 4.316 4.350 0.000 0.000 0.198 40 E C 1.192 177.793 176.600 0.003 0.000 1.024 40 E CA 0.800 57.203 56.400 0.004 0.000 0.861 40 E CB 0.017 29.722 29.700 0.009 0.000 0.788 40 E HN 0.243 nan 8.360 nan 0.000 0.521 41 G N 0.949 109.749 108.800 -0.000 0.000 2.218 41 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 41 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 41 G C 0.190 175.084 174.900 -0.009 0.000 0.994 41 G CA -0.003 45.094 45.100 -0.004 0.000 0.637 41 G HN 0.172 nan 8.290 nan 0.000 0.505 42 L N 1.268 122.487 121.223 -0.007 0.000 2.426 42 L HA 0.532 4.872 4.340 0.000 0.000 0.271 42 L C 0.327 177.176 176.870 -0.036 0.000 1.169 42 L CA -0.360 54.474 54.840 -0.011 0.000 0.836 42 L CB 1.365 43.421 42.059 -0.004 0.000 1.112 42 L HN -0.024 nan 8.230 nan 0.000 0.465 43 V N 1.987 121.870 119.914 -0.053 0.000 2.483 43 V HA 0.540 4.660 4.120 0.000 0.000 0.297 43 V C 0.423 176.422 176.094 -0.159 0.000 1.027 43 V CA -0.550 61.670 62.300 -0.133 0.000 0.855 43 V CB 1.672 33.376 31.823 -0.198 0.000 0.995 43 V HN 0.881 nan 8.190 nan 0.000 0.424 44 G N 2.999 111.693 108.800 -0.177 0.000 2.371 44 G HA2 0.616 4.576 3.960 0.000 0.000 0.326 44 G HA3 0.616 4.576 3.960 0.000 0.000 0.326 44 G C -1.481 173.292 174.900 -0.211 0.000 1.127 44 G CA -0.348 44.686 45.100 -0.110 0.000 0.885 44 G HN 0.501 nan 8.290 nan 0.000 0.477 45 Y N 0.182 120.473 120.300 -0.015 0.000 2.342 45 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 45 Y C 0.892 176.791 175.900 -0.003 0.000 1.067 45 Y CA -0.004 58.092 58.100 -0.007 0.000 1.128 45 Y CB 2.530 40.985 38.460 -0.008 0.000 1.200 45 Y HN 0.758 nan 8.280 nan 0.000 0.464 46 G N 1.465 110.345 108.800 0.135 0.000 2.694 46 G HA2 0.619 4.579 3.960 0.000 0.000 0.290 46 G HA3 0.619 4.579 3.960 0.000 0.000 0.290 46 G C -1.989 172.957 174.900 0.077 0.000 1.386 46 G CA -0.771 44.381 45.100 0.086 0.000 0.872 46 G HN 0.523 nan 8.290 nan 0.000 0.475 47 E N -0.970 119.260 120.200 0.050 0.000 2.372 47 E HA 0.587 4.937 4.350 0.000 0.000 0.279 47 E C -0.972 175.635 176.600 0.012 0.000 0.946 47 E CA -1.030 55.389 56.400 0.031 0.000 0.769 47 E CB 2.095 31.810 29.700 0.024 0.000 1.230 47 E HN 0.851 nan 8.360 nan 0.000 0.442 48 G N 1.220 110.019 108.800 -0.001 0.000 2.728 48 G HA2 0.558 4.518 3.960 0.000 0.000 0.296 48 G HA3 0.558 4.518 3.960 0.000 0.000 0.296 48 G C -0.584 174.293 174.900 -0.037 0.000 1.401 48 G CA -0.506 44.584 45.100 -0.018 0.000 1.007 48 G HN 0.422 nan 8.290 nan 0.000 0.527 49 G N 3.839 112.608 108.800 -0.051 0.000 2.873 49 G HA2 0.622 4.582 3.960 0.000 0.000 0.340 49 G HA3 0.622 4.582 3.960 0.000 0.000 0.340 49 G C -2.416 172.431 174.900 -0.087 0.000 1.171 49 G CA -1.344 43.716 45.100 -0.067 0.000 1.113 49 G HN 0.426 nan 8.290 nan 0.000 0.471 50 P HA 0.226 nan 4.420 nan 0.000 0.282 50 P C 0.323 177.537 177.300 -0.144 0.000 1.262 50 P CA 0.020 63.059 63.100 -0.102 0.000 0.773 50 P CB 1.933 33.583 31.700 -0.084 0.000 0.879 51 G N 3.620 112.319 108.800 -0.167 0.000 2.428 51 G HA2 0.197 4.157 3.960 0.000 0.000 0.320 51 G HA3 0.197 4.157 3.960 0.000 0.000 0.320 51 G C 0.880 175.616 174.900 -0.274 0.000 1.098 51 G CA -0.629 44.287 45.100 -0.308 0.000 0.984 51 G HN 0.583 nan 8.290 nan 0.000 0.444 52 I N 2.639 123.023 120.570 -0.308 0.000 2.264 52 I HA -0.150 4.020 4.170 0.000 0.000 0.248 52 I C 1.998 178.101 176.117 -0.024 0.000 1.111 52 I CA 1.245 62.463 61.300 -0.136 0.000 1.382 52 I CB 0.107 38.048 38.000 -0.099 0.000 1.060 52 I HN 0.669 nan 8.210 nan 0.000 0.418 53 F N -1.351 118.627 119.950 0.046 0.000 2.773 53 F HA 0.221 4.748 4.527 -0.000 0.000 0.304 53 F C 1.477 177.317 175.800 0.067 0.000 1.129 53 F CA -0.280 57.749 58.000 0.049 0.000 1.378 53 F CB -0.265 38.754 39.000 0.032 0.000 1.095 53 F HN -0.101 nan 8.300 nan 0.000 0.565 54 I N 0.830 121.575 120.570 0.292 0.000 3.366 54 I HA -0.013 4.157 4.170 0.000 0.000 0.267 54 I C 2.150 178.461 176.117 0.323 0.000 1.149 54 I CA 1.511 62.984 61.300 0.288 0.000 1.436 54 I CB -0.607 37.490 38.000 0.163 0.000 1.379 54 I HN 0.294 nan 8.210 nan 0.000 0.460 55 T N -2.929 111.781 114.554 0.261 0.000 2.975 55 T HA 0.358 4.708 4.350 0.000 0.000 0.257 55 T C 1.486 176.399 174.700 0.355 0.000 1.003 55 T CA 0.693 63.048 62.100 0.424 0.000 0.932 55 T CB 0.952 70.034 68.868 0.357 0.000 1.087 55 T HN 0.431 nan 8.240 nan 0.000 0.512 56 G N 1.420 110.339 108.800 0.199 0.000 2.199 56 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 56 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 56 G C -0.166 174.798 174.900 0.107 0.000 0.982 56 G CA 0.118 45.309 45.100 0.152 0.000 0.632 56 G HN 0.668 nan 8.290 nan 0.000 0.529 57 E N 1.309 121.561 120.200 0.086 0.000 2.383 57 E HA 0.497 4.847 4.350 0.000 0.000 0.264 57 E C 0.834 177.420 176.600 -0.023 0.000 1.050 57 E CA 0.619 57.029 56.400 0.017 0.000 0.896 57 E CB 0.748 30.427 29.700 -0.035 0.000 0.982 57 E HN 0.470 nan 8.360 nan 0.000 0.424 58 T N -0.613 113.924 114.554 -0.029 0.000 2.926 58 T HA 0.245 4.595 4.350 0.000 0.000 0.289 58 T C 0.566 175.237 174.700 -0.048 0.000 1.054 58 T CA -0.915 61.161 62.100 -0.040 0.000 1.015 58 T CB 1.034 69.888 68.868 -0.025 0.000 1.167 58 T HN 0.296 nan 8.240 nan 0.000 0.526 59 L N 1.471 122.666 121.223 -0.048 0.000 2.056 59 L HA 0.198 4.538 4.340 0.000 0.000 0.207 59 L C 2.778 179.621 176.870 -0.045 0.000 1.078 59 L CA 2.465 57.277 54.840 -0.046 0.000 0.749 59 L CB -1.467 40.568 42.059 -0.040 0.000 0.901 59 L HN 0.948 nan 8.230 nan 0.000 0.433 60 A N -0.579 122.218 122.820 -0.038 0.000 1.883 60 A HA -0.108 4.212 4.320 0.000 0.000 0.217 60 A C 2.342 179.896 177.584 -0.050 0.000 1.186 60 A CA 1.706 53.720 52.037 -0.038 0.000 0.624 60 A CB -1.606 17.377 19.000 -0.029 0.000 0.822 60 A HN 0.518 nan 8.150 nan 0.000 0.444 61 G N -1.415 107.356 108.800 -0.048 0.000 2.422 61 G HA2 -0.117 3.843 3.960 0.000 0.000 0.218 61 G HA3 -0.117 3.843 3.960 0.000 0.000 0.218 61 G C 1.557 176.402 174.900 -0.092 0.000 1.146 61 G CA 1.623 46.688 45.100 -0.059 0.000 0.769 61 G HN 0.439 nan 8.290 nan 0.000 0.547 62 T N 1.312 115.815 114.554 -0.086 0.000 2.777 62 T HA -0.000 4.350 4.350 0.000 0.000 0.266 62 T C 2.429 177.059 174.700 -0.117 0.000 1.040 62 T CA 0.763 62.801 62.100 -0.104 0.000 1.141 62 T CB -0.172 68.650 68.868 -0.077 0.000 0.868 62 T HN 0.137 nan 8.240 nan 0.000 0.444 63 L N 0.689 121.858 121.223 -0.089 0.000 2.046 63 L HA -0.101 4.239 4.340 0.000 0.000 0.208 63 L C 2.797 179.600 176.870 -0.112 0.000 1.077 63 L CA 1.541 56.331 54.840 -0.083 0.000 0.747 63 L CB -0.480 41.545 42.059 -0.056 0.000 0.896 63 L HN 0.354 nan 8.230 nan 0.000 0.432 64 E N -0.324 119.808 120.200 -0.114 0.000 2.077 64 E HA -0.209 4.141 4.350 0.000 0.000 0.193 64 E C 1.941 178.418 176.600 -0.205 0.000 0.989 64 E CA 1.855 58.179 56.400 -0.126 0.000 0.800 64 E CB 0.078 29.719 29.700 -0.098 0.000 0.746 64 E HN 0.360 nan 8.360 nan 0.000 0.452 65 T N 1.051 115.438 114.554 -0.280 0.000 2.777 65 T HA -0.081 4.269 4.350 0.000 0.000 0.266 65 T C 1.877 176.115 174.700 -0.769 0.000 1.040 65 T CA 1.272 63.053 62.100 -0.531 0.000 1.141 65 T CB -0.182 68.360 68.868 -0.543 0.000 0.868 65 T HN 0.190 nan 8.240 nan 0.000 0.444 66 I N 0.895 121.189 120.570 -0.461 0.000 2.264 66 I HA -0.177 3.993 4.170 0.000 0.000 0.248 66 I C 2.678 178.698 176.117 -0.163 0.000 1.111 66 I CA 1.327 62.470 61.300 -0.262 0.000 1.382 66 I CB -0.319 37.629 38.000 -0.087 0.000 1.060 66 I HN 0.318 nan 8.210 nan 0.000 0.418 67 E N 0.974 121.075 120.200 -0.164 0.000 2.110 67 E HA -0.191 4.159 4.350 0.000 0.000 0.193 67 E C 2.321 178.866 176.600 -0.092 0.000 0.988 67 E CA 0.930 57.268 56.400 -0.104 0.000 0.804 67 E CB 0.066 29.709 29.700 -0.094 0.000 0.745 67 E HN 0.448 nan 8.360 nan 0.000 0.458 68 L N -0.217 120.912 121.223 -0.156 0.000 2.056 68 L HA -0.144 4.196 4.340 0.000 0.000 0.207 68 L C 2.195 179.103 176.870 0.064 0.000 1.078 68 L CA 0.657 55.447 54.840 -0.085 0.000 0.749 68 L CB -0.388 41.583 42.059 -0.146 0.000 0.901 68 L HN 0.182 nan 8.230 nan 0.000 0.433 69 F N 0.532 120.453 119.950 -0.048 0.000 2.134 69 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 69 F C 2.556 178.315 175.800 -0.068 0.000 1.097 69 F CA 0.896 58.861 58.000 -0.059 0.000 1.264 69 F CB -1.788 37.170 39.000 -0.069 0.000 1.001 69 F HN 0.020 nan 8.300 nan 0.000 0.479 70 G N -0.282 108.595 108.800 0.128 0.000 2.491 70 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 70 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 70 G C 1.563 176.458 174.900 -0.008 0.000 1.180 70 G CA 0.739 45.853 45.100 0.023 0.000 0.774 70 G HN 0.253 nan 8.290 nan 0.000 0.562 71 Q N 0.300 120.096 119.800 -0.007 0.000 2.291 71 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 71 Q C 2.714 178.712 176.000 -0.004 0.000 0.970 71 Q CA 1.135 56.927 55.803 -0.018 0.000 0.876 71 Q CB -0.440 28.285 28.738 -0.021 0.000 0.935 71 Q HN 0.505 nan 8.270 nan 0.000 0.455 72 A N 0.862 123.696 122.820 0.023 0.000 2.123 72 A HA 0.019 4.339 4.320 0.000 0.000 0.214 72 A C 1.818 179.396 177.584 -0.010 0.000 1.152 72 A CA 0.457 52.505 52.037 0.018 0.000 0.728 72 A CB -0.328 18.703 19.000 0.053 0.000 0.814 72 A HN 0.440 nan 8.150 nan 0.000 0.464 73 I N -3.529 117.029 120.570 -0.020 0.000 3.956 73 I HA 0.371 4.541 4.170 0.000 0.000 0.333 73 I C -0.083 176.006 176.117 -0.046 0.000 1.302 73 I CA -0.453 60.818 61.300 -0.048 0.000 1.122 73 I CB -0.057 37.899 38.000 -0.075 0.000 1.013 73 I HN -0.054 nan 8.210 nan 0.000 0.405 74 I N 3.498 124.045 120.570 -0.039 0.000 2.752 74 I HA 0.113 4.283 4.170 0.000 0.000 0.289 74 I C 1.518 177.615 176.117 -0.034 0.000 1.197 74 I CA 1.573 62.849 61.300 -0.041 0.000 1.432 74 I CB 0.422 38.398 38.000 -0.041 0.000 1.359 74 I HN 0.575 nan 8.210 nan 0.000 0.571 75 G N 5.118 113.899 108.800 -0.032 0.000 2.234 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.235 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.235 75 G C 0.175 175.060 174.900 -0.025 0.000 0.997 75 G CA -0.464 44.621 45.100 -0.025 0.000 0.623 75 G HN 0.447 nan 8.290 nan 0.000 0.514 76 L N 0.732 121.934 121.223 -0.035 0.000 2.439 76 L HA 0.442 4.782 4.340 0.000 0.000 0.261 76 L C 0.572 177.423 176.870 -0.033 0.000 1.153 76 L CA -0.967 53.851 54.840 -0.037 0.000 0.808 76 L CB 0.694 42.720 42.059 -0.055 0.000 1.126 76 L HN 0.167 nan 8.230 nan 0.000 0.460 77 N N 1.658 120.347 118.700 -0.019 0.000 2.422 77 N HA 0.176 4.916 4.740 0.000 0.000 0.264 77 N C -1.984 173.512 175.510 -0.024 0.000 1.063 77 N CA -1.792 51.266 53.050 0.012 0.000 0.959 77 N CB 1.821 40.340 38.487 0.054 0.000 1.087 77 N HN 0.226 nan 8.380 nan 0.000 0.483 78 P HA -0.077 nan 4.420 nan 0.000 0.218 78 P C 0.772 177.888 177.300 -0.306 0.000 1.146 78 P CA 1.143 64.114 63.100 -0.216 0.000 0.813 78 P CB 0.035 31.571 31.700 -0.275 0.000 0.778 79 F N -1.342 118.515 119.950 -0.155 0.000 2.407 79 F HA -0.035 4.492 4.527 0.000 0.000 0.299 79 F C 1.412 177.117 175.800 -0.160 0.000 1.097 79 F CA 0.767 58.669 58.000 -0.163 0.000 1.422 79 F CB -0.708 38.228 39.000 -0.106 0.000 1.067 79 F HN -0.130 nan 8.300 nan 0.000 0.539 80 N N 1.353 120.063 118.700 0.016 0.000 3.254 80 N HA -0.024 4.716 4.740 0.000 0.000 0.308 80 N C 1.385 176.826 175.510 -0.115 0.000 1.281 80 N CA 0.087 53.118 53.050 -0.031 0.000 1.212 80 N CB -0.451 38.023 38.487 -0.022 0.000 1.478 80 N HN 0.146 nan 8.380 nan 0.000 0.548 81 I N 0.821 121.278 120.570 -0.189 0.000 2.335 81 I HA -0.199 3.971 4.170 0.000 0.000 0.251 81 I C 1.977 177.943 176.117 -0.252 0.000 1.129 81 I CA 1.402 62.527 61.300 -0.291 0.000 1.402 81 I CB 0.010 37.742 38.000 -0.446 0.000 1.069 81 I HN 0.337 nan 8.210 nan 0.000 0.424 82 E N 0.843 120.919 120.200 -0.207 0.000 2.072 82 E HA -0.257 4.093 4.350 0.000 0.000 0.190 82 E C 2.270 178.865 176.600 -0.008 0.000 0.982 82 E CA 1.659 58.019 56.400 -0.067 0.000 0.803 82 E CB -0.352 29.364 29.700 0.027 0.000 0.755 82 E HN 0.485 nan 8.360 nan 0.000 0.453 83 K N -0.027 120.350 120.400 -0.040 0.000 2.057 83 K HA -0.094 4.226 4.320 0.000 0.000 0.207 83 K C 1.936 178.491 176.600 -0.075 0.000 1.049 83 K CA 1.305 57.568 56.287 -0.039 0.000 0.931 83 K CB -0.125 32.351 32.500 -0.040 0.000 0.714 83 K HN 0.145 nan 8.250 nan 0.000 0.440 84 I N 1.302 121.796 120.570 -0.127 0.000 2.208 84 I HA -0.287 3.883 4.170 0.000 0.000 0.245 84 I C 2.287 178.233 176.117 -0.285 0.000 1.097 84 I CA 1.636 62.805 61.300 -0.218 0.000 1.363 84 I CB -1.357 36.472 38.000 -0.284 0.000 1.051 84 I HN 0.354 nan 8.210 nan 0.000 0.413 85 H N 0.791 119.767 119.070 -0.157 0.000 2.428 85 H HA -0.063 4.493 4.556 -0.000 0.000 0.296 85 H C 2.087 177.352 175.328 -0.106 0.000 1.062 85 H CA 1.062 57.032 56.048 -0.130 0.000 1.350 85 H CB 0.229 29.975 29.762 -0.028 0.000 1.403 85 H HN 0.481 nan 8.280 nan 0.000 0.533 86 E N 0.278 120.495 120.200 0.029 0.000 2.051 86 E HA -0.115 4.235 4.350 0.000 0.000 0.192 86 E C 2.426 179.007 176.600 -0.033 0.000 0.991 86 E CA 1.069 57.475 56.400 0.012 0.000 0.799 86 E CB 0.058 29.763 29.700 0.009 0.000 0.748 86 E HN 0.120 nan 8.360 nan 0.000 0.449 87 V N 1.460 121.328 119.914 -0.076 0.000 2.287 87 V HA -0.304 3.816 4.120 0.000 0.000 0.248 87 V C 2.330 178.341 176.094 -0.137 0.000 1.053 87 V CA 1.834 64.081 62.300 -0.088 0.000 1.027 87 V CB -0.422 31.338 31.823 -0.105 0.000 0.646 87 V HN 0.319 nan 8.190 nan 0.000 0.447 88 M N -0.536 118.869 119.600 -0.324 0.000 2.132 88 M HA -0.157 4.323 4.480 0.000 0.000 0.263 88 M C 1.933 178.111 176.300 -0.203 0.000 1.065 88 M CA 1.693 56.612 55.300 -0.636 0.000 1.122 88 M CB -0.662 31.234 32.600 -1.173 0.000 1.365 88 M HN 0.306 nan 8.290 nan 0.000 0.411 89 D N 0.656 121.005 120.400 -0.084 0.000 2.178 89 D HA -0.093 4.547 4.640 0.000 0.000 0.202 89 D C 1.848 178.185 176.300 0.061 0.000 0.974 89 D CA 1.123 55.143 54.000 0.034 0.000 0.841 89 D CB -0.142 40.691 40.800 0.055 0.000 0.953 89 D HN 0.348 nan 8.370 nan 0.000 0.478 90 K N 0.032 120.456 120.400 0.040 0.000 2.103 90 K HA 0.027 4.347 4.320 0.000 0.000 0.204 90 K C 2.181 178.830 176.600 0.082 0.000 1.052 90 K CA 0.484 56.802 56.287 0.052 0.000 0.945 90 K CB 0.206 32.726 32.500 0.033 0.000 0.722 90 K HN 0.156 nan 8.250 nan 0.000 0.443 91 I N -0.022 120.620 120.570 0.121 0.000 2.233 91 I HA -0.138 4.032 4.170 0.000 0.000 0.243 91 I C 1.142 177.371 176.117 0.187 0.000 1.093 91 I CA 0.569 61.976 61.300 0.178 0.000 1.380 91 I CB 0.194 38.385 38.000 0.317 0.000 1.067 91 I HN -0.049 nan 8.210 nan 0.000 0.413 92 S N -0.452 115.400 115.700 0.253 0.000 2.532 92 S HA 0.596 5.066 4.470 0.000 0.000 0.299 92 S C 0.509 175.225 174.600 0.193 0.000 1.105 92 S CA -0.396 57.933 58.200 0.215 0.000 1.018 92 S CB 1.816 65.174 63.200 0.263 0.000 1.021 92 S HN 0.214 nan 8.310 nan 0.000 0.483 93 A N 3.654 126.577 122.820 0.172 0.000 2.119 93 A HA 0.345 4.665 4.320 0.000 0.000 0.217 93 A C 0.253 178.015 177.584 0.297 0.000 1.153 93 A CA 0.654 52.802 52.037 0.184 0.000 0.692 93 A CB -0.253 18.831 19.000 0.141 0.000 0.799 93 A HN 1.023 nan 8.150 nan 0.000 0.458 94 F N -1.944 118.069 119.950 0.104 0.000 2.911 94 F HA 0.495 5.022 4.527 0.000 0.000 0.349 94 F C -0.677 175.198 175.800 0.127 0.000 1.222 94 F CA -0.361 57.707 58.000 0.113 0.000 1.164 94 F CB 0.803 39.854 39.000 0.085 0.000 1.454 94 F HN 0.174 nan 8.300 nan 0.000 0.616 95 A N 7.498 130.082 122.820 -0.394 0.000 3.134 95 A HA 0.381 4.701 4.320 0.000 0.000 0.237 95 A C -2.521 174.934 177.584 -0.216 0.000 1.233 95 A CA -0.491 51.352 52.037 -0.323 0.000 1.112 95 A CB -0.145 18.833 19.000 -0.037 0.000 1.365 95 A HN 0.380 nan 8.150 nan 0.000 0.796 96 P HA -0.209 nan 4.420 nan 0.000 0.216 96 P C 1.599 178.853 177.300 -0.077 0.000 1.150 96 P CA 2.024 65.033 63.100 -0.152 0.000 0.837 96 P CB 0.232 31.836 31.700 -0.160 0.000 0.786 97 A N 0.683 123.436 122.820 -0.113 0.000 1.877 97 A HA -0.033 4.287 4.320 0.000 0.000 0.216 97 A C 2.552 180.132 177.584 -0.005 0.000 1.186 97 A CA 2.233 54.232 52.037 -0.063 0.000 0.620 97 A CB -1.545 17.405 19.000 -0.082 0.000 0.822 97 A HN 0.243 nan 8.150 nan 0.000 0.443 98 A N -0.263 122.567 122.820 0.016 0.000 1.930 98 A HA -0.115 4.205 4.320 0.000 0.000 0.217 98 A C 2.100 179.850 177.584 0.277 0.000 1.175 98 A CA 1.701 53.798 52.037 0.101 0.000 0.627 98 A CB -0.367 18.631 19.000 -0.003 0.000 0.815 98 A HN 0.546 nan 8.150 nan 0.000 0.443 99 K N -0.249 120.309 120.400 0.264 0.000 2.103 99 K HA 0.032 4.352 4.320 0.000 0.000 0.204 99 K C 2.262 178.906 176.600 0.072 0.000 1.052 99 K CA 0.968 57.327 56.287 0.121 0.000 0.945 99 K CB -0.272 32.276 32.500 0.081 0.000 0.722 99 K HN 0.415 nan 8.250 nan 0.000 0.443 100 A N 1.671 124.540 122.820 0.081 0.000 1.930 100 A HA -0.091 4.229 4.320 0.000 0.000 0.217 100 A C 2.383 180.002 177.584 0.058 0.000 1.175 100 A CA 1.702 53.782 52.037 0.071 0.000 0.627 100 A CB -0.620 18.399 19.000 0.032 0.000 0.815 100 A HN 0.313 nan 8.150 nan 0.000 0.443 101 A N 0.107 122.959 122.820 0.054 0.000 1.883 101 A HA -0.098 4.222 4.320 0.000 0.000 0.217 101 A C 2.033 179.642 177.584 0.042 0.000 1.186 101 A CA 1.718 53.784 52.037 0.048 0.000 0.624 101 A CB -0.466 18.562 19.000 0.047 0.000 0.822 101 A HN 0.412 nan 8.150 nan 0.000 0.444 102 I N 0.294 120.886 120.570 0.037 0.000 2.233 102 I HA -0.172 3.998 4.170 0.000 0.000 0.243 102 I C 2.332 178.420 176.117 -0.048 0.000 1.093 102 I CA 1.745 63.035 61.300 -0.018 0.000 1.380 102 I CB -1.349 36.613 38.000 -0.064 0.000 1.067 102 I HN 0.473 nan 8.210 nan 0.000 0.413 103 D N 1.449 121.829 120.400 -0.034 0.000 2.104 103 D HA -0.212 4.428 4.640 0.000 0.000 0.194 103 D C 2.286 178.698 176.300 0.185 0.000 0.994 103 D CA 1.488 55.530 54.000 0.070 0.000 0.830 103 D CB 0.016 40.952 40.800 0.227 0.000 0.959 103 D HN 0.323 nan 8.370 nan 0.000 0.452 104 I N 1.090 121.741 120.570 0.136 0.000 2.226 104 I HA -0.251 3.919 4.170 0.000 0.000 0.245 104 I C 2.739 178.917 176.117 0.102 0.000 1.100 104 I CA 1.155 62.533 61.300 0.130 0.000 1.374 104 I CB -0.286 37.758 38.000 0.074 0.000 1.057 104 I HN 0.010 nan 8.210 nan 0.000 0.413 105 A N -0.373 122.476 122.820 0.048 0.000 1.972 105 A HA -0.213 4.107 4.320 0.000 0.000 0.219 105 A C 2.401 179.957 177.584 -0.046 0.000 1.169 105 A CA 1.635 53.675 52.037 0.006 0.000 0.635 105 A CB -1.095 17.892 19.000 -0.023 0.000 0.810 105 A HN 0.547 nan 8.150 nan 0.000 0.446 106 C N -2.400 116.853 119.300 -0.078 0.000 2.457 106 C HA -0.033 4.427 4.460 0.000 0.000 0.278 106 C C 2.424 177.238 174.990 -0.294 0.000 1.309 106 C CA 0.758 59.649 59.018 -0.212 0.000 1.735 106 C CB -1.570 26.003 27.740 -0.277 0.000 1.992 106 C HN 0.719 nan 8.230 nan 0.000 0.493 107 Y N 0.829 121.043 120.300 -0.145 0.000 2.314 107 Y HA -0.140 4.409 4.550 -0.000 0.000 0.293 107 Y C 2.281 178.089 175.900 -0.153 0.000 1.129 107 Y CA 1.840 59.849 58.100 -0.152 0.000 1.201 107 Y CB -0.334 38.078 38.460 -0.080 0.000 0.999 107 Y HN 0.305 nan 8.280 nan 0.000 0.541 108 D N 0.197 120.612 120.400 0.026 0.000 2.117 108 D HA -0.168 4.472 4.640 0.000 0.000 0.197 108 D C 1.996 178.262 176.300 -0.057 0.000 0.987 108 D CA 1.315 55.310 54.000 -0.009 0.000 0.829 108 D CB -0.243 40.582 40.800 0.040 0.000 0.961 108 D HN 0.285 nan 8.370 nan 0.000 0.460 109 L N -0.369 120.788 121.223 -0.109 0.000 2.093 109 L HA -0.119 4.221 4.340 0.000 0.000 0.208 109 L C 2.732 179.466 176.870 -0.227 0.000 1.085 109 L CA 0.747 55.502 54.840 -0.143 0.000 0.755 109 L CB -0.308 41.651 42.059 -0.166 0.000 0.904 109 L HN 0.131 nan 8.230 nan 0.000 0.435 110 M N -0.800 118.546 119.600 -0.424 0.000 2.117 110 M HA -0.136 4.344 4.480 0.000 0.000 0.262 110 M C 2.324 178.537 176.300 -0.146 0.000 1.065 110 M CA 1.927 56.822 55.300 -0.677 0.000 1.114 110 M CB -0.878 31.173 32.600 -0.916 0.000 1.361 110 M HN 0.358 nan 8.290 nan 0.000 0.408 111 G N -0.241 108.508 108.800 -0.085 0.000 2.418 111 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 111 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 111 G C 1.399 176.301 174.900 0.004 0.000 1.158 111 G CA 0.481 45.571 45.100 -0.016 0.000 0.771 111 G HN 0.491 nan 8.290 nan 0.000 0.545 112 Q N -0.237 119.559 119.800 -0.007 0.000 2.124 112 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 112 Q C 2.478 178.503 176.000 0.041 0.000 0.977 112 Q CA 1.399 57.211 55.803 0.015 0.000 0.850 112 Q CB -0.107 28.637 28.738 0.011 0.000 0.901 112 Q HN 0.341 nan 8.270 nan 0.000 0.429 113 K N 1.033 121.476 120.400 0.071 0.000 2.097 113 K HA -0.047 4.273 4.320 0.000 0.000 0.205 113 K C 1.673 178.350 176.600 0.128 0.000 1.050 113 K CA 1.329 57.692 56.287 0.127 0.000 0.938 113 K CB -0.281 32.375 32.500 0.260 0.000 0.718 113 K HN 0.157 nan 8.250 nan 0.000 0.442 114 A N 0.223 123.138 122.820 0.158 0.000 2.167 114 A HA -0.011 4.309 4.320 0.000 0.000 0.214 114 A C 0.007 177.624 177.584 0.055 0.000 1.151 114 A CA 0.747 52.854 52.037 0.115 0.000 0.735 114 A CB -0.346 18.746 19.000 0.153 0.000 0.802 114 A HN 0.498 nan 8.150 nan 0.000 0.467 115 Q N -1.579 118.248 119.800 0.044 0.000 2.463 115 Q HA -0.167 4.173 4.340 0.000 0.000 0.299 115 Q C -1.111 174.893 176.000 0.007 0.000 1.353 115 Q CA 0.700 56.517 55.803 0.023 0.000 0.828 115 Q CB -1.821 26.929 28.738 0.021 0.000 1.157 115 Q HN 0.655 nan 8.270 nan 0.000 0.436 116 L N -0.967 120.254 121.223 -0.004 0.000 2.409 116 L HA 0.614 4.954 4.340 0.000 0.000 0.262 116 L C -2.398 174.425 176.870 -0.078 0.000 0.992 116 L CA -2.448 52.365 54.840 -0.046 0.000 0.817 116 L CB 2.106 44.138 42.059 -0.045 0.000 1.350 116 L HN -0.187 nan 8.230 nan 0.000 0.411 117 P HA 0.049 nan 4.420 nan 0.000 0.271 117 P C 0.440 177.633 177.300 -0.177 0.000 1.216 117 P CA -0.400 62.623 63.100 -0.128 0.000 0.776 117 P CB 0.789 32.350 31.700 -0.231 0.000 0.881 118 L N 4.607 125.755 121.223 -0.124 0.000 2.081 118 L HA -0.222 4.118 4.340 0.000 0.000 0.212 118 L C 2.062 179.004 176.870 0.120 0.000 1.080 118 L CA 1.991 56.780 54.840 -0.084 0.000 0.754 118 L CB -1.651 40.202 42.059 -0.344 0.000 0.893 118 L HN 0.478 nan 8.230 nan 0.000 0.433 119 Y N -1.868 118.699 120.300 0.445 0.000 2.315 119 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 119 Y C 2.164 178.152 175.900 0.147 0.000 1.154 119 Y CA 1.235 59.484 58.100 0.249 0.000 1.229 119 Y CB -1.044 37.502 38.460 0.142 0.000 0.980 119 Y HN 0.252 nan 8.280 nan 0.000 0.540 120 Q N 0.839 120.413 119.800 -0.376 0.000 2.049 120 Q HA -0.039 4.301 4.340 0.000 0.000 0.198 120 Q C 2.474 178.467 176.000 -0.011 0.000 0.971 120 Q CA 1.332 57.020 55.803 -0.190 0.000 0.833 120 Q CB -0.450 28.103 28.738 -0.309 0.000 0.896 120 Q HN 0.603 nan 8.270 nan 0.000 0.434 121 L N 0.460 121.682 121.223 -0.002 0.000 2.083 121 L HA -0.150 4.190 4.340 0.000 0.000 0.209 121 L C 2.121 179.058 176.870 0.111 0.000 1.083 121 L CA 0.858 55.743 54.840 0.075 0.000 0.752 121 L CB -0.275 41.847 42.059 0.105 0.000 0.899 121 L HN 0.184 nan 8.230 nan 0.000 0.433 122 L N -1.377 119.911 121.223 0.108 0.000 2.599 122 L HA 0.083 4.423 4.340 0.000 0.000 0.230 122 L C 1.477 178.409 176.870 0.103 0.000 1.141 122 L CA 0.738 55.637 54.840 0.099 0.000 0.877 122 L CB -0.166 41.930 42.059 0.062 0.000 1.009 122 L HN 0.454 nan 8.230 nan 0.000 0.447 123 G N -1.930 106.944 108.800 0.124 0.000 3.511 123 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 123 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 123 G C 0.919 175.924 174.900 0.175 0.000 1.001 123 G CA -0.092 45.087 45.100 0.132 0.000 0.877 123 G HN 0.236 nan 8.290 nan 0.000 0.450 124 G N -0.267 108.666 108.800 0.222 0.000 2.187 124 G HA2 -0.370 3.590 3.960 0.000 0.000 0.261 124 G HA3 -0.370 3.590 3.960 0.000 0.000 0.261 124 G C 0.866 175.915 174.900 0.248 0.000 1.000 124 G CA 1.306 46.565 45.100 0.265 0.000 0.718 124 G HN 1.266 nan 8.290 nan 0.000 0.519 125 Y N 0.482 120.844 120.300 0.103 0.000 2.293 125 Y HA 0.239 4.789 4.550 0.000 0.000 0.291 125 Y C 1.369 177.287 175.900 0.029 0.000 1.137 125 Y CA 1.919 60.052 58.100 0.055 0.000 1.202 125 Y CB 0.425 38.906 38.460 0.034 0.000 0.990 125 Y HN 0.369 nan 8.280 nan 0.000 0.537 126 D N -2.306 118.141 120.400 0.079 0.000 2.692 126 D HA 0.110 4.750 4.640 0.000 0.000 0.303 126 D C -0.913 175.222 176.300 -0.275 0.000 1.278 126 D CA -0.252 53.694 54.000 -0.090 0.000 0.852 126 D CB 0.721 41.492 40.800 -0.047 0.000 1.375 126 D HN 0.150 nan 8.370 nan 0.000 0.453 127 N N 0.140 118.575 118.700 -0.440 0.000 2.241 127 N HA 0.063 4.803 4.740 0.000 0.000 0.238 127 N C -0.613 174.574 175.510 -0.537 0.000 1.244 127 N CA -0.162 52.340 53.050 -0.913 0.000 0.880 127 N CB 0.750 38.703 38.487 -0.890 0.000 1.179 127 N HN 0.561 nan 8.380 nan 0.000 0.513 128 Q N -1.602 118.010 119.800 -0.314 0.000 2.633 128 Q HA 0.639 4.979 4.340 0.000 0.000 0.289 128 Q C -2.064 173.865 176.000 -0.118 0.000 0.940 128 Q CA -1.038 54.645 55.803 -0.200 0.000 0.785 128 Q CB 1.988 30.635 28.738 -0.152 0.000 1.467 128 Q HN -0.108 nan 8.270 nan 0.000 0.401 129 V N 1.116 120.983 119.914 -0.079 0.000 3.012 129 V HA 0.598 4.718 4.120 0.000 0.000 0.307 129 V C -1.835 174.253 176.094 -0.011 0.000 1.166 129 V CA -0.769 61.511 62.300 -0.034 0.000 0.974 129 V CB 2.277 34.086 31.823 -0.024 0.000 1.040 129 V HN 0.766 nan 8.190 nan 0.000 0.428 130 I N 4.195 124.770 120.570 0.008 0.000 2.321 130 I HA 0.516 4.686 4.170 0.000 0.000 0.291 130 I C 0.458 176.619 176.117 0.073 0.000 0.998 130 I CA 0.415 61.732 61.300 0.027 0.000 1.227 130 I CB 1.656 39.665 38.000 0.015 0.000 1.368 130 I HN 0.714 nan 8.210 nan 0.000 0.466 131 T N 4.075 118.711 114.554 0.136 0.000 2.943 131 T HA 0.490 4.840 4.350 0.000 0.000 0.284 131 T C -0.323 174.567 174.700 0.317 0.000 1.015 131 T CA -0.668 61.549 62.100 0.195 0.000 1.042 131 T CB 0.663 69.664 68.868 0.221 0.000 1.055 131 T HN 0.676 nan 8.240 nan 0.000 0.500 132 D N 1.962 122.499 120.400 0.229 0.000 2.506 132 D HA 0.488 5.128 4.640 0.000 0.000 0.272 132 D C -0.367 176.021 176.300 0.146 0.000 1.214 132 D CA -0.612 53.524 54.000 0.226 0.000 1.067 132 D CB 0.520 41.381 40.800 0.102 0.000 1.117 132 D HN 0.575 nan 8.370 nan 0.000 0.578 133 I N -1.478 119.039 120.570 -0.089 0.000 2.686 133 I HA 0.320 4.490 4.170 0.000 0.000 0.295 133 I C -1.059 174.985 176.117 -0.121 0.000 1.114 133 I CA -0.497 60.646 61.300 -0.262 0.000 1.038 133 I CB 2.107 39.556 38.000 -0.919 0.000 1.238 133 I HN 0.332 nan 8.210 nan 0.000 0.420 134 T N 7.388 121.909 114.554 -0.055 0.000 2.882 134 T HA 0.497 4.847 4.350 0.000 0.000 0.287 134 T C -0.337 174.473 174.700 0.185 0.000 0.992 134 T CA -0.316 61.809 62.100 0.042 0.000 1.076 134 T CB 0.828 69.708 68.868 0.019 0.000 0.961 134 T HN 0.317 nan 8.240 nan 0.000 0.490 135 L N 2.762 124.067 121.223 0.137 0.000 2.298 135 L HA 0.511 4.851 4.340 0.000 0.000 0.284 135 L C 1.123 178.037 176.870 0.073 0.000 1.013 135 L CA -0.964 53.933 54.840 0.094 0.000 0.824 135 L CB 1.172 43.239 42.059 0.013 0.000 1.221 135 L HN 0.750 nan 8.230 nan 0.000 0.418 136 G N 3.418 112.191 108.800 -0.045 0.000 2.636 136 G HA2 0.368 4.328 3.960 0.000 0.000 0.246 136 G HA3 0.368 4.328 3.960 0.000 0.000 0.246 136 G C 0.094 174.930 174.900 -0.108 0.000 1.216 136 G CA -0.618 44.424 45.100 -0.097 0.000 0.854 136 G HN 0.496 nan 8.290 nan 0.000 0.572 137 I N 1.086 121.614 120.570 -0.069 0.000 2.710 137 I HA 0.136 4.306 4.170 0.000 0.000 0.286 137 I C 0.334 176.403 176.117 -0.080 0.000 1.181 137 I CA 0.689 61.952 61.300 -0.062 0.000 1.430 137 I CB 0.536 38.507 38.000 -0.049 0.000 1.367 137 I HN 0.404 nan 8.210 nan 0.000 0.577 138 D N 3.757 124.118 120.400 -0.064 0.000 2.792 138 D HA 0.138 4.779 4.640 0.000 0.000 0.335 138 D C -1.018 175.256 176.300 -0.042 0.000 1.353 138 D CA -0.525 53.437 54.000 -0.063 0.000 0.839 138 D CB 1.410 42.159 40.800 -0.086 0.000 1.396 138 D HN 0.246 nan 8.370 nan 0.000 0.479 139 E N 0.834 121.012 120.200 -0.038 0.000 2.415 139 E HA 0.141 4.491 4.350 0.000 0.000 0.262 139 E C -1.603 174.980 176.600 -0.028 0.000 1.038 139 E CA -1.114 55.270 56.400 -0.028 0.000 0.921 139 E CB 0.548 30.233 29.700 -0.025 0.000 0.950 139 E HN 0.161 nan 8.360 nan 0.000 0.438 140 P HA -0.252 nan 4.420 nan 0.000 0.217 140 P C 0.970 178.256 177.300 -0.023 0.000 1.162 140 P CA 2.233 65.319 63.100 -0.024 0.000 0.901 140 P CB 0.047 31.733 31.700 -0.022 0.000 0.793 141 N N -1.322 117.367 118.700 -0.020 0.000 2.223 141 N HA -0.109 4.631 4.740 0.000 0.000 0.185 141 N C 1.360 176.857 175.510 -0.022 0.000 1.016 141 N CA 0.857 53.897 53.050 -0.017 0.000 0.863 141 N CB -1.001 37.478 38.487 -0.013 0.000 0.983 141 N HN -0.054 nan 8.380 nan 0.000 0.429 142 V N 1.097 120.995 119.914 -0.028 0.000 2.358 142 V HA -0.162 3.958 4.120 0.000 0.000 0.246 142 V C 2.498 178.567 176.094 -0.041 0.000 1.047 142 V CA 1.584 63.863 62.300 -0.036 0.000 1.035 142 V CB -0.533 31.264 31.823 -0.044 0.000 0.658 142 V HN 0.393 nan 8.190 nan 0.000 0.452 143 M N -0.142 119.433 119.600 -0.042 0.000 2.159 143 M HA -0.135 4.345 4.480 0.000 0.000 0.263 143 M C 2.393 178.674 176.300 -0.031 0.000 1.063 143 M CA 1.988 57.262 55.300 -0.043 0.000 1.110 143 M CB -0.582 31.995 32.600 -0.038 0.000 1.374 143 M HN 0.412 nan 8.290 nan 0.000 0.411 144 A N 0.297 123.102 122.820 -0.025 0.000 1.877 144 A HA -0.215 4.105 4.320 0.000 0.000 0.216 144 A C 2.007 179.582 177.584 -0.015 0.000 1.186 144 A CA 1.592 53.618 52.037 -0.019 0.000 0.620 144 A CB -0.712 18.279 19.000 -0.016 0.000 0.822 144 A HN 0.569 nan 8.150 nan 0.000 0.443 145 Q N -0.587 119.203 119.800 -0.016 0.000 2.084 145 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 145 Q C 2.008 178.001 176.000 -0.012 0.000 0.978 145 Q CA 1.276 57.071 55.803 -0.012 0.000 0.844 145 Q CB -0.185 28.545 28.738 -0.014 0.000 0.898 145 Q HN 0.424 nan 8.270 nan 0.000 0.426 146 K N 0.645 121.033 120.400 -0.021 0.000 2.057 146 K HA -0.108 4.212 4.320 0.000 0.000 0.207 146 K C 2.054 178.648 176.600 -0.010 0.000 1.049 146 K CA 1.200 57.474 56.287 -0.022 0.000 0.931 146 K CB -0.392 32.083 32.500 -0.042 0.000 0.714 146 K HN 0.186 nan 8.250 nan 0.000 0.440 147 A N 1.077 123.891 122.820 -0.011 0.000 1.883 147 A HA -0.142 4.178 4.320 0.000 0.000 0.217 147 A C 2.506 180.097 177.584 0.012 0.000 1.186 147 A CA 1.832 53.868 52.037 -0.002 0.000 0.624 147 A CB -0.755 18.241 19.000 -0.007 0.000 0.822 147 A HN 0.070 nan 8.150 nan 0.000 0.444 148 V N 0.102 120.021 119.914 0.008 0.000 2.332 148 V HA -0.293 3.827 4.120 0.000 0.000 0.248 148 V C 2.385 178.494 176.094 0.025 0.000 1.055 148 V CA 2.398 64.707 62.300 0.015 0.000 1.038 148 V CB -0.964 30.864 31.823 0.008 0.000 0.651 148 V HN 0.658 nan 8.190 nan 0.000 0.450 149 E N -0.244 119.968 120.200 0.020 0.000 2.110 149 E HA -0.186 4.164 4.350 0.000 0.000 0.193 149 E C 2.254 178.883 176.600 0.049 0.000 0.988 149 E CA 0.885 57.301 56.400 0.026 0.000 0.804 149 E CB -0.082 29.628 29.700 0.016 0.000 0.745 149 E HN 0.422 nan 8.360 nan 0.000 0.458 150 K N 0.303 120.732 120.400 0.049 0.000 2.167 150 K HA -0.011 4.310 4.320 0.000 0.000 0.203 150 K C 2.123 178.842 176.600 0.198 0.000 1.052 150 K CA 0.494 56.834 56.287 0.089 0.000 0.956 150 K CB -0.369 32.114 32.500 -0.029 0.000 0.735 150 K HN 0.055 nan 8.250 nan 0.000 0.451 151 V N 1.903 121.894 119.914 0.129 0.000 2.490 151 V HA -0.190 3.930 4.120 0.000 0.000 0.250 151 V C 2.017 178.169 176.094 0.096 0.000 1.061 151 V CA 1.509 63.887 62.300 0.130 0.000 1.064 151 V CB -0.422 31.446 31.823 0.076 0.000 0.670 151 V HN 0.314 nan 8.190 nan 0.000 0.461 152 K N -0.148 120.297 120.400 0.074 0.000 2.360 152 K HA -0.023 4.297 4.320 0.000 0.000 0.201 152 K C 1.651 178.274 176.600 0.038 0.000 1.046 152 K CA 0.926 57.239 56.287 0.043 0.000 0.945 152 K CB -0.136 32.383 32.500 0.032 0.000 0.750 152 K HN 0.416 nan 8.250 nan 0.000 0.464 153 L N -0.411 120.864 121.223 0.087 0.000 2.591 153 L HA 0.092 4.432 4.340 0.000 0.000 0.228 153 L C 1.100 177.911 176.870 -0.099 0.000 1.133 153 L CA 0.301 55.170 54.840 0.048 0.000 0.880 153 L CB 0.103 42.280 42.059 0.197 0.000 1.033 153 L HN 0.410 nan 8.230 nan 0.000 0.450 154 G N -0.590 108.172 108.800 -0.063 0.000 2.176 154 G HA2 -0.278 3.682 3.960 0.000 0.000 0.232 154 G HA3 -0.278 3.682 3.960 0.000 0.000 0.232 154 G C 0.084 174.860 174.900 -0.207 0.000 0.986 154 G CA -0.617 44.388 45.100 -0.158 0.000 0.643 154 G HN 0.146 nan 8.290 nan 0.000 0.522 155 F N 2.162 122.105 119.950 -0.012 0.000 2.506 155 F HA 0.409 4.936 4.527 0.000 0.000 0.371 155 F C 1.471 177.279 175.800 0.014 0.000 1.078 155 F CA 0.230 58.235 58.000 0.008 0.000 1.195 155 F CB 1.074 40.087 39.000 0.022 0.000 1.099 155 F HN 0.221 nan 8.300 nan 0.000 0.548 156 D N -1.001 119.493 120.400 0.156 0.000 2.360 156 D HA 0.058 4.698 4.640 0.000 0.000 0.210 156 D C -0.005 176.365 176.300 0.117 0.000 1.047 156 D CA 0.197 54.260 54.000 0.105 0.000 0.854 156 D CB 0.057 40.891 40.800 0.057 0.000 0.936 156 D HN 0.293 nan 8.370 nan 0.000 0.514 157 T N 0.542 115.195 114.554 0.165 0.000 2.879 157 T HA 0.527 4.877 4.350 0.000 0.000 0.290 157 T C -0.637 174.137 174.700 0.122 0.000 0.993 157 T CA -0.687 61.489 62.100 0.126 0.000 0.975 157 T CB 1.651 70.588 68.868 0.115 0.000 0.981 157 T HN 0.012 nan 8.240 nan 0.000 0.439 158 L N 2.606 123.871 121.223 0.070 0.000 2.346 158 L HA 0.613 4.953 4.340 0.000 0.000 0.276 158 L C 0.035 176.921 176.870 0.025 0.000 1.006 158 L CA -1.039 53.821 54.840 0.032 0.000 0.817 158 L CB 2.085 44.156 42.059 0.020 0.000 1.272 158 L HN 0.430 nan 8.230 nan 0.000 0.421 159 K N 3.970 124.377 120.400 0.012 0.000 2.281 159 K HA 0.519 4.839 4.320 0.000 0.000 0.272 159 K C -0.924 175.684 176.600 0.014 0.000 1.048 159 K CA -0.404 55.890 56.287 0.012 0.000 0.898 159 K CB 0.736 33.238 32.500 0.003 0.000 1.128 159 K HN 0.525 nan 8.250 nan 0.000 0.460 160 I N 5.147 125.724 120.570 0.012 0.000 2.312 160 I HA 0.166 4.336 4.170 0.000 0.000 0.291 160 I C 0.200 176.315 176.117 -0.004 0.000 1.031 160 I CA -0.743 60.562 61.300 0.009 0.000 1.293 160 I CB 0.975 38.983 38.000 0.012 0.000 1.403 160 I HN 0.332 nan 8.210 nan 0.000 0.484 161 K N 6.689 127.087 120.400 -0.003 0.000 2.234 161 K HA 0.536 4.856 4.320 0.000 0.000 0.282 161 K C -0.301 176.276 176.600 -0.039 0.000 1.039 161 K CA -0.238 56.033 56.287 -0.028 0.000 0.928 161 K CB 1.874 34.373 32.500 -0.001 0.000 1.039 161 K HN 0.545 nan 8.250 nan 0.000 0.470 162 V N -2.114 117.751 119.914 -0.082 0.000 3.165 162 V HA 0.924 5.044 4.120 0.000 0.000 0.309 162 V C 0.443 176.451 176.094 -0.143 0.000 1.267 162 V CA -0.270 62.001 62.300 -0.048 0.000 1.067 162 V CB 1.777 33.634 31.823 0.057 0.000 1.082 162 V HN 0.787 nan 8.190 nan 0.000 0.451 163 G N -0.261 108.515 108.800 -0.039 0.000 2.456 163 G HA2 -0.057 3.903 3.960 0.000 0.000 0.208 163 G HA3 -0.057 3.903 3.960 0.000 0.000 0.208 163 G C 0.504 175.424 174.900 0.035 0.000 1.004 163 G CA 0.851 45.888 45.100 -0.105 0.000 0.791 163 G HN 1.795 nan 8.290 nan 0.000 0.537 164 T N -1.765 112.841 114.554 0.087 0.000 3.057 164 T HA 0.541 4.891 4.350 0.000 0.000 0.254 164 T C 1.163 175.926 174.700 0.104 0.000 1.094 164 T CA 0.948 63.088 62.100 0.066 0.000 1.088 164 T CB 1.127 70.016 68.868 0.034 0.000 0.934 164 T HN 1.912 nan 8.240 nan 0.000 0.497 165 G N 0.586 109.494 108.800 0.180 0.000 2.308 165 G HA2 0.349 4.309 3.960 0.000 0.000 0.288 165 G HA3 0.349 4.309 3.960 0.000 0.000 0.288 165 G C 0.037 174.999 174.900 0.103 0.000 1.722 165 G CA -0.495 44.688 45.100 0.137 0.000 0.924 165 G HN -0.023 nan 8.290 nan 0.000 0.732 166 I N 1.373 121.926 120.570 -0.028 0.000 2.113 166 I HA -0.268 3.902 4.170 0.000 0.000 0.242 166 I C 2.970 179.021 176.117 -0.111 0.000 1.057 166 I CA 2.560 63.739 61.300 -0.203 0.000 1.314 166 I CB -0.908 36.910 38.000 -0.304 0.000 1.022 166 I HN 0.870 nan 8.210 nan 0.000 0.408 167 E N 1.887 122.045 120.200 -0.070 0.000 2.038 167 E HA -0.227 4.123 4.350 0.000 0.000 0.195 167 E C 2.192 178.773 176.600 -0.032 0.000 1.000 167 E CA 1.871 58.240 56.400 -0.053 0.000 0.803 167 E CB -0.752 28.925 29.700 -0.037 0.000 0.750 167 E HN 0.455 nan 8.360 nan 0.000 0.448 168 A N 1.923 124.740 122.820 -0.004 0.000 1.930 168 A HA -0.166 4.154 4.320 0.000 0.000 0.217 168 A C 1.873 179.471 177.584 0.024 0.000 1.175 168 A CA 1.680 53.722 52.037 0.008 0.000 0.627 168 A CB -0.343 18.668 19.000 0.019 0.000 0.815 168 A HN 0.169 nan 8.150 nan 0.000 0.443 169 D N 0.148 120.590 120.400 0.069 0.000 2.117 169 D HA -0.104 4.536 4.640 0.000 0.000 0.198 169 D C 1.874 178.207 176.300 0.056 0.000 0.982 169 D CA 1.062 55.139 54.000 0.129 0.000 0.828 169 D CB -0.326 40.688 40.800 0.356 0.000 0.967 169 D HN 0.512 nan 8.370 nan 0.000 0.464 170 I N 1.319 121.878 120.570 -0.017 0.000 2.226 170 I HA -0.263 3.908 4.170 0.000 0.000 0.245 170 I C 2.503 178.552 176.117 -0.113 0.000 1.100 170 I CA 1.003 62.249 61.300 -0.090 0.000 1.374 170 I CB -0.196 37.730 38.000 -0.125 0.000 1.057 170 I HN -0.078 nan 8.210 nan 0.000 0.413 171 A N 0.804 123.578 122.820 -0.076 0.000 1.933 171 A HA -0.215 4.105 4.320 0.000 0.000 0.218 171 A C 2.372 179.916 177.584 -0.067 0.000 1.175 171 A CA 1.490 53.484 52.037 -0.073 0.000 0.628 171 A CB -0.555 18.419 19.000 -0.042 0.000 0.814 171 A HN 0.327 nan 8.150 nan 0.000 0.444 172 R N -0.728 119.747 120.500 -0.041 0.000 2.073 172 R HA -0.093 4.247 4.340 0.000 0.000 0.234 172 R C 2.041 178.313 176.300 -0.047 0.000 1.134 172 R CA 1.556 57.638 56.100 -0.031 0.000 0.952 172 R CB -0.590 29.706 30.300 -0.006 0.000 0.850 172 R HN 0.402 nan 8.270 nan 0.000 0.433 173 V N 1.529 121.405 119.914 -0.063 0.000 2.358 173 V HA -0.241 3.879 4.120 0.000 0.000 0.246 173 V C 2.133 178.136 176.094 -0.152 0.000 1.047 173 V CA 1.703 63.952 62.300 -0.084 0.000 1.035 173 V CB -0.421 31.356 31.823 -0.078 0.000 0.658 173 V HN 0.305 nan 8.190 nan 0.000 0.452 174 K N 0.442 120.682 120.400 -0.266 0.000 2.026 174 K HA -0.150 4.170 4.320 0.000 0.000 0.208 174 K C 2.349 178.912 176.600 -0.061 0.000 1.048 174 K CA 1.546 57.650 56.287 -0.305 0.000 0.929 174 K CB -0.467 31.823 32.500 -0.351 0.000 0.713 174 K HN 0.468 nan 8.250 nan 0.000 0.439 175 A N 1.535 124.322 122.820 -0.055 0.000 1.902 175 A HA -0.161 4.159 4.320 0.000 0.000 0.217 175 A C 2.141 179.715 177.584 -0.018 0.000 1.181 175 A CA 1.370 53.395 52.037 -0.020 0.000 0.623 175 A CB -0.599 18.386 19.000 -0.024 0.000 0.818 175 A HN 0.181 nan 8.150 nan 0.000 0.443 176 I N -1.114 119.438 120.570 -0.030 0.000 2.202 176 I HA -0.231 3.939 4.170 0.000 0.000 0.242 176 I C 2.656 178.748 176.117 -0.041 0.000 1.091 176 I CA 1.669 62.952 61.300 -0.029 0.000 1.368 176 I CB -0.272 37.712 38.000 -0.027 0.000 1.058 176 I HN 0.291 nan 8.210 nan 0.000 0.410 177 R N 1.661 122.135 120.500 -0.044 0.000 2.091 177 R HA -0.191 4.149 4.340 0.000 0.000 0.238 177 R C 1.972 178.196 176.300 -0.127 0.000 1.136 177 R CA 1.784 57.819 56.100 -0.108 0.000 0.959 177 R CB -0.524 29.770 30.300 -0.011 0.000 0.856 177 R HN 0.400 nan 8.270 nan 0.000 0.437 178 E N -0.526 119.663 120.200 -0.018 0.000 2.153 178 E HA -0.130 4.220 4.350 0.000 0.000 0.194 178 E C 1.835 178.428 176.600 -0.012 0.000 0.988 178 E CA 1.156 57.558 56.400 0.004 0.000 0.811 178 E CB -0.144 29.589 29.700 0.056 0.000 0.746 178 E HN 0.505 nan 8.360 nan 0.000 0.466 179 A N 1.049 123.858 122.820 -0.018 0.000 1.970 179 A HA -0.083 4.237 4.320 0.000 0.000 0.216 179 A C 2.401 179.975 177.584 -0.017 0.000 1.170 179 A CA 1.338 53.368 52.037 -0.012 0.000 0.645 179 A CB -0.240 18.754 19.000 -0.010 0.000 0.816 179 A HN 0.229 nan 8.150 nan 0.000 0.447 180 V N -4.214 115.677 119.914 -0.038 0.000 3.431 180 V HA 0.555 4.675 4.120 0.000 0.000 0.253 180 V C 1.122 177.189 176.094 -0.046 0.000 1.184 180 V CA 0.522 62.803 62.300 -0.032 0.000 1.104 180 V CB -1.038 30.768 31.823 -0.027 0.000 0.799 180 V HN 1.690 nan 8.190 nan 0.000 0.462 181 G N 0.171 108.908 108.800 -0.106 0.000 2.757 181 G HA2 -0.196 3.764 3.960 0.000 0.000 0.638 181 G HA3 -0.196 3.764 3.960 0.000 0.000 0.638 181 G C -0.452 174.325 174.900 -0.205 0.000 1.344 181 G CA -0.057 44.981 45.100 -0.102 0.000 0.855 181 G HN 0.287 nan 8.290 nan 0.000 0.537 182 F N 0.324 120.288 119.950 0.022 0.000 2.797 182 F HA 0.198 4.725 4.527 0.000 0.000 0.302 182 F C 2.068 177.881 175.800 0.023 0.000 1.130 182 F CA 0.745 58.757 58.000 0.021 0.000 1.387 182 F CB 0.401 39.402 39.000 0.001 0.000 1.107 182 F HN 0.373 nan 8.300 nan 0.000 0.577 183 D N 0.037 120.518 120.400 0.134 0.000 2.347 183 D HA 0.030 4.670 4.640 0.000 0.000 0.213 183 D C 0.850 177.193 176.300 0.071 0.000 0.985 183 D CA 0.717 54.775 54.000 0.096 0.000 0.879 183 D CB 0.518 41.360 40.800 0.069 0.000 0.919 183 D HN 0.054 nan 8.370 nan 0.000 0.526 184 I N 1.420 122.020 120.570 0.050 0.000 2.385 184 I HA 0.144 4.315 4.170 0.000 0.000 0.294 184 I C 0.732 176.877 176.117 0.047 0.000 0.988 184 I CA -0.667 60.659 61.300 0.043 0.000 1.265 184 I CB 1.181 39.196 38.000 0.025 0.000 1.388 184 I HN -0.403 nan 8.210 nan 0.000 0.480 185 K N 6.369 126.805 120.400 0.060 0.000 2.276 185 K HA 0.526 4.846 4.320 0.000 0.000 0.283 185 K C -0.891 175.742 176.600 0.054 0.000 1.044 185 K CA -0.400 55.925 56.287 0.063 0.000 0.944 185 K CB 1.092 33.632 32.500 0.066 0.000 1.012 185 K HN 0.423 nan 8.250 nan 0.000 0.472 186 L N 4.962 126.217 121.223 0.052 0.000 2.343 186 L HA 0.449 4.789 4.340 0.000 0.000 0.278 186 L C -0.135 176.766 176.870 0.052 0.000 0.996 186 L CA -0.885 53.982 54.840 0.044 0.000 0.831 186 L CB 1.397 43.476 42.059 0.034 0.000 1.232 186 L HN 0.582 nan 8.230 nan 0.000 0.413 187 R N 3.944 124.470 120.500 0.044 0.000 2.514 187 R HA 0.823 5.163 4.340 0.000 0.000 0.301 187 R C -1.300 175.019 176.300 0.033 0.000 0.962 187 R CA -0.853 55.272 56.100 0.042 0.000 0.882 187 R CB 1.663 31.984 30.300 0.035 0.000 1.143 187 R HN 0.454 nan 8.270 nan 0.000 0.452 188 L N 1.283 122.529 121.223 0.037 0.000 2.334 188 L HA 0.514 4.854 4.340 0.000 0.000 0.270 188 L C -0.521 176.335 176.870 -0.024 0.000 1.018 188 L CA -1.017 53.837 54.840 0.023 0.000 0.811 188 L CB 1.585 43.689 42.059 0.074 0.000 1.271 188 L HN 0.681 nan 8.230 nan 0.000 0.443 189 D N 0.383 120.736 120.400 -0.077 0.000 2.602 189 D HA 0.408 5.048 4.640 0.000 0.000 0.245 189 D C -0.017 176.136 176.300 -0.246 0.000 1.325 189 D CA -0.370 53.552 54.000 -0.130 0.000 0.952 189 D CB 2.177 42.930 40.800 -0.080 0.000 1.317 189 D HN 0.571 nan 8.370 nan 0.000 0.577 190 A N 3.442 126.009 122.820 -0.422 0.000 2.238 190 A HA 0.135 4.455 4.320 0.000 0.000 0.210 190 A C 0.812 178.130 177.584 -0.443 0.000 1.179 190 A CA 0.075 51.702 52.037 -0.683 0.000 0.827 190 A CB -0.615 17.509 19.000 -1.460 0.000 0.856 190 A HN 0.766 nan 8.150 nan 0.000 0.488 191 N N 0.010 118.546 118.700 -0.274 0.000 2.705 191 N HA -0.264 4.476 4.740 0.000 0.000 0.255 191 N C 0.026 175.430 175.510 -0.176 0.000 1.008 191 N CA 0.807 53.748 53.050 -0.180 0.000 0.742 191 N CB -1.229 37.159 38.487 -0.166 0.000 0.906 191 N HN 0.678 nan 8.380 nan 0.000 0.541 192 Q N -4.280 115.418 119.800 -0.171 0.000 2.362 192 Q HA -0.345 3.995 4.340 0.000 0.000 0.220 192 Q C 1.235 177.163 176.000 -0.120 0.000 0.713 192 Q CA 1.067 56.804 55.803 -0.110 0.000 1.345 192 Q CB -1.603 27.105 28.738 -0.051 0.000 1.570 192 Q HN 0.704 nan 8.270 nan 0.000 0.701 193 A N -0.441 122.234 122.820 -0.242 0.000 2.067 193 A HA -0.060 4.260 4.320 0.000 0.000 0.219 193 A C 0.376 177.980 177.584 0.034 0.000 1.158 193 A CA 0.716 52.648 52.037 -0.174 0.000 0.661 193 A CB -0.007 18.830 19.000 -0.272 0.000 0.801 193 A HN 0.398 nan 8.150 nan 0.000 0.452 194 W N 0.175 121.477 121.300 0.003 0.000 2.516 194 W HA 0.492 5.152 4.660 -0.000 0.000 0.343 194 W C 0.505 177.032 176.519 0.014 0.000 1.094 194 W CA -0.672 56.678 57.345 0.009 0.000 1.250 194 W CB 0.074 29.544 29.460 0.015 0.000 1.308 194 W HN 0.147 nan 8.180 nan 0.000 0.588 195 T N -1.328 113.375 114.554 0.249 0.000 2.849 195 T HA 0.212 4.562 4.350 0.000 0.000 0.284 195 T C -1.750 173.045 174.700 0.158 0.000 1.004 195 T CA -1.315 60.867 62.100 0.137 0.000 1.021 195 T CB 1.622 70.531 68.868 0.067 0.000 1.013 195 T HN 0.007 nan 8.240 nan 0.000 0.527 196 P HA -0.104 nan 4.420 nan 0.000 0.215 196 P C 1.469 178.918 177.300 0.249 0.000 1.157 196 P CA 1.418 64.635 63.100 0.194 0.000 0.874 196 P CB 0.076 31.818 31.700 0.069 0.000 0.790 197 K N -1.007 119.473 120.400 0.133 0.000 2.097 197 K HA -0.120 4.200 4.320 0.000 0.000 0.205 197 K C 1.692 178.321 176.600 0.049 0.000 1.050 197 K CA 1.304 57.678 56.287 0.146 0.000 0.938 197 K CB -0.527 32.005 32.500 0.054 0.000 0.718 197 K HN 0.101 nan 8.250 nan 0.000 0.442 198 D N 0.812 121.210 120.400 -0.002 0.000 2.144 198 D HA -0.105 4.535 4.640 0.000 0.000 0.199 198 D C 1.791 177.929 176.300 -0.272 0.000 0.984 198 D CA 1.133 55.050 54.000 -0.140 0.000 0.834 198 D CB -0.119 40.593 40.800 -0.145 0.000 0.955 198 D HN 0.168 nan 8.370 nan 0.000 0.465 199 A N 0.375 123.151 122.820 -0.072 0.000 1.883 199 A HA -0.164 4.156 4.320 0.000 0.000 0.217 199 A C 2.506 180.054 177.584 -0.060 0.000 1.186 199 A CA 1.475 53.513 52.037 0.000 0.000 0.624 199 A CB -0.829 18.396 19.000 0.375 0.000 0.822 199 A HN 0.154 nan 8.150 nan 0.000 0.444 200 V N 0.379 120.302 119.914 0.016 0.000 2.343 200 V HA -0.283 3.837 4.120 0.000 0.000 0.247 200 V C 2.556 178.613 176.094 -0.061 0.000 1.051 200 V CA 2.420 64.714 62.300 -0.009 0.000 1.036 200 V CB -0.699 31.134 31.823 0.018 0.000 0.654 200 V HN 0.719 nan 8.190 nan 0.000 0.451 201 K N 0.393 120.740 120.400 -0.088 0.000 2.057 201 K HA -0.185 4.135 4.320 0.000 0.000 0.207 201 K C 2.180 178.680 176.600 -0.167 0.000 1.049 201 K CA 1.649 57.870 56.287 -0.111 0.000 0.931 201 K CB -0.331 32.099 32.500 -0.116 0.000 0.714 201 K HN 0.416 nan 8.250 nan 0.000 0.440 202 A N 1.299 123.936 122.820 -0.304 0.000 1.898 202 A HA -0.102 4.218 4.320 0.000 0.000 0.216 202 A C 2.090 179.556 177.584 -0.196 0.000 1.181 202 A CA 1.388 53.202 52.037 -0.371 0.000 0.620 202 A CB -0.514 17.981 19.000 -0.843 0.000 0.819 202 A HN 0.354 nan 8.150 nan 0.000 0.442 203 I N -0.521 119.971 120.570 -0.131 0.000 2.252 203 I HA -0.298 3.872 4.170 0.000 0.000 0.245 203 I C 2.718 178.835 176.117 0.001 0.000 1.102 203 I CA 1.432 62.725 61.300 -0.012 0.000 1.385 203 I CB -0.425 37.595 38.000 0.034 0.000 1.064 203 I HN 0.448 nan 8.210 nan 0.000 0.414 204 Q N 0.553 120.341 119.800 -0.020 0.000 2.172 204 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 204 Q C 2.399 178.408 176.000 0.015 0.000 0.964 204 Q CA 1.397 57.200 55.803 -0.000 0.000 0.855 204 Q CB -0.196 28.535 28.738 -0.013 0.000 0.918 204 Q HN 0.551 nan 8.270 nan 0.000 0.444 205 A N 0.326 123.139 122.820 -0.012 0.000 2.067 205 A HA -0.085 4.235 4.320 0.000 0.000 0.219 205 A C 1.507 179.123 177.584 0.054 0.000 1.158 205 A CA 0.925 52.963 52.037 0.002 0.000 0.661 205 A CB 0.041 19.009 19.000 -0.055 0.000 0.801 205 A HN 0.205 nan 8.150 nan 0.000 0.452 206 L N -0.889 120.368 121.223 0.056 0.000 2.700 206 L HA 0.325 4.665 4.340 0.000 0.000 0.234 206 L C 2.301 179.327 176.870 0.260 0.000 1.156 206 L CA 0.614 55.537 54.840 0.138 0.000 0.946 206 L CB -0.656 41.427 42.059 0.040 0.000 1.216 206 L HN 0.319 nan 8.230 nan 0.000 0.493 207 A N -0.240 122.689 122.820 0.181 0.000 1.884 207 A HA -0.225 4.095 4.320 0.000 0.000 0.219 207 A C 1.731 179.404 177.584 0.149 0.000 1.197 207 A CA 2.107 54.225 52.037 0.136 0.000 0.637 207 A CB -0.397 18.651 19.000 0.079 0.000 0.827 207 A HN 0.405 nan 8.150 nan 0.000 0.450 208 D N -1.929 118.560 120.400 0.148 0.000 2.352 208 D HA 0.032 4.672 4.640 0.000 0.000 0.232 208 D C 0.110 176.382 176.300 -0.047 0.000 1.055 208 D CA 0.508 54.507 54.000 -0.003 0.000 0.891 208 D CB -0.162 40.570 40.800 -0.113 0.000 0.897 208 D HN 0.687 nan 8.370 nan 0.000 0.529 209 Y N 0.388 120.813 120.300 0.209 0.000 2.524 209 Y HA 0.095 4.645 4.550 0.000 0.000 0.266 209 Y C 0.682 176.751 175.900 0.282 0.000 1.180 209 Y CA -0.346 57.917 58.100 0.271 0.000 1.244 209 Y CB 0.216 38.739 38.460 0.105 0.000 1.125 209 Y HN -0.114 nan 8.280 nan 0.000 0.524 210 Q N 1.635 121.645 119.800 0.350 0.000 2.448 210 Q HA -0.195 4.145 4.340 0.000 0.000 0.356 210 Q C -1.116 175.000 176.000 0.193 0.000 1.430 210 Q CA -0.187 55.774 55.803 0.263 0.000 1.011 210 Q CB -0.873 28.090 28.738 0.375 0.000 1.203 210 Q HN 0.278 nan 8.270 nan 0.000 0.351 211 I N 2.229 122.895 120.570 0.161 0.000 2.416 211 I HA -0.005 4.165 4.170 0.000 0.000 0.288 211 I C 1.618 177.793 176.117 0.097 0.000 1.051 211 I CA 0.543 61.917 61.300 0.123 0.000 1.375 211 I CB 1.119 39.190 38.000 0.119 0.000 1.407 211 I HN 0.590 nan 8.210 nan 0.000 0.516 212 E N 6.550 126.800 120.200 0.083 0.000 2.028 212 E HA -0.116 4.234 4.350 0.000 0.000 0.191 212 E C -0.339 176.297 176.600 0.060 0.000 0.988 212 E CA 1.210 57.651 56.400 0.068 0.000 0.799 212 E CB 0.413 30.150 29.700 0.060 0.000 0.755 212 E HN 0.582 nan 8.360 nan 0.000 0.447 213 L N -3.406 117.853 121.223 0.060 0.000 2.775 213 L HA 0.508 4.848 4.340 0.000 0.000 0.263 213 L C -1.359 175.547 176.870 0.059 0.000 1.017 213 L CA -1.127 53.746 54.840 0.055 0.000 0.891 213 L CB 1.810 43.893 42.059 0.041 0.000 1.482 213 L HN -0.298 nan 8.230 nan 0.000 0.410 214 V N 0.365 120.316 119.914 0.062 0.000 2.487 214 V HA 0.521 4.641 4.120 0.000 0.000 0.298 214 V C -0.349 175.762 176.094 0.029 0.000 1.028 214 V CA -0.332 62.006 62.300 0.063 0.000 0.860 214 V CB 1.461 33.361 31.823 0.128 0.000 0.991 214 V HN 0.843 nan 8.190 nan 0.000 0.427 215 E N 2.586 122.781 120.200 -0.009 0.000 2.227 215 E HA 0.321 4.671 4.350 0.000 0.000 0.282 215 E C -0.117 176.450 176.600 -0.054 0.000 1.015 215 E CA -0.597 55.789 56.400 -0.024 0.000 0.823 215 E CB 0.795 30.475 29.700 -0.032 0.000 1.081 215 E HN 0.654 nan 8.360 nan 0.000 0.396 216 Q N 3.810 123.597 119.800 -0.023 0.000 2.374 216 Q HA -0.177 4.163 4.340 0.000 0.000 0.363 216 Q C -1.945 174.011 176.000 -0.073 0.000 1.274 216 Q CA 0.391 56.179 55.803 -0.024 0.000 1.135 216 Q CB -0.004 28.722 28.738 -0.019 0.000 1.271 216 Q HN 0.401 nan 8.270 nan 0.000 0.304 217 P HA -0.076 nan 4.420 nan 0.000 0.222 217 P C 0.420 177.735 177.300 0.025 0.000 1.153 217 P CA 1.401 64.484 63.100 -0.027 0.000 0.798 217 P CB 0.139 31.969 31.700 0.217 0.000 0.796 218 V N -4.333 115.612 119.914 0.052 0.000 3.181 218 V HA 0.551 4.671 4.120 0.000 0.000 0.314 218 V C -0.063 176.047 176.094 0.026 0.000 1.173 218 V CA -1.587 60.752 62.300 0.065 0.000 1.052 218 V CB 1.291 33.174 31.823 0.100 0.000 1.123 218 V HN -0.340 nan 8.190 nan 0.000 0.454 219 K N 1.601 122.018 120.400 0.028 0.000 2.524 219 K HA 0.040 4.360 4.320 0.000 0.000 0.279 219 K C 1.571 178.181 176.600 0.017 0.000 0.993 219 K CA 0.773 57.069 56.287 0.015 0.000 1.030 219 K CB 0.382 32.889 32.500 0.012 0.000 0.891 219 K HN 0.913 nan 8.250 nan 0.000 0.488 220 R N 2.340 122.850 120.500 0.016 0.000 2.139 220 R HA -0.131 4.209 4.340 0.000 0.000 0.243 220 R C 1.007 177.305 176.300 -0.003 0.000 1.145 220 R CA 1.087 57.200 56.100 0.020 0.000 0.976 220 R CB -0.013 30.307 30.300 0.034 0.000 0.866 220 R HN 0.296 nan 8.270 nan 0.000 0.449 221 R N 0.765 121.255 120.500 -0.017 0.000 2.297 221 R HA 0.027 4.367 4.340 0.000 0.000 0.197 221 R C -0.048 176.245 176.300 -0.011 0.000 0.943 221 R CA 0.380 56.463 56.100 -0.028 0.000 1.038 221 R CB -0.283 29.992 30.300 -0.041 0.000 0.957 221 R HN 0.260 nan 8.270 nan 0.000 0.484 222 D N 1.197 121.599 120.400 0.003 0.000 2.631 222 D HA 0.079 4.719 4.640 0.000 0.000 0.227 222 D C 1.175 177.491 176.300 0.026 0.000 1.146 222 D CA -0.041 53.967 54.000 0.013 0.000 1.009 222 D CB -0.052 40.760 40.800 0.020 0.000 1.057 222 D HN 0.011 nan 8.370 nan 0.000 0.509 223 L N 0.935 122.170 121.223 0.019 0.000 2.141 223 L HA -0.086 4.255 4.340 0.000 0.000 0.209 223 L C 2.016 178.912 176.870 0.042 0.000 1.094 223 L CA 0.873 55.730 54.840 0.029 0.000 0.763 223 L CB -0.118 41.952 42.059 0.017 0.000 0.908 223 L HN 0.323 nan 8.230 nan 0.000 0.437 224 E N 0.181 120.403 120.200 0.037 0.000 2.072 224 E HA -0.127 4.223 4.350 0.000 0.000 0.190 224 E C 2.266 178.916 176.600 0.084 0.000 0.982 224 E CA 1.019 57.449 56.400 0.050 0.000 0.803 224 E CB -0.249 29.467 29.700 0.026 0.000 0.755 224 E HN 0.533 nan 8.360 nan 0.000 0.453 225 G N 1.628 110.468 108.800 0.067 0.000 2.408 225 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 225 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 225 G C 1.576 176.575 174.900 0.165 0.000 1.150 225 G CA 0.363 45.523 45.100 0.099 0.000 0.776 225 G HN 0.109 nan 8.290 nan 0.000 0.542 226 L N 0.735 122.026 121.223 0.114 0.000 2.056 226 L HA 0.118 4.458 4.340 0.000 0.000 0.207 226 L C 2.616 179.549 176.870 0.105 0.000 1.078 226 L CA 2.267 57.170 54.840 0.105 0.000 0.749 226 L CB -0.508 41.594 42.059 0.071 0.000 0.901 226 L HN 0.235 nan 8.230 nan 0.000 0.433 227 K N -1.887 118.572 120.400 0.099 0.000 2.148 227 K HA -0.261 4.059 4.320 0.000 0.000 0.204 227 K C 2.271 178.930 176.600 0.098 0.000 1.050 227 K CA 1.546 57.881 56.287 0.081 0.000 0.942 227 K CB -0.402 32.140 32.500 0.070 0.000 0.724 227 K HN 0.421 nan 8.250 nan 0.000 0.446 228 Y N 1.168 121.483 120.300 0.026 0.000 2.128 228 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 228 Y C 1.795 177.714 175.900 0.030 0.000 1.154 228 Y CA 1.718 59.833 58.100 0.025 0.000 1.149 228 Y CB -0.444 38.031 38.460 0.024 0.000 0.976 228 Y HN -0.164 nan 8.280 nan 0.000 0.505 229 V N -0.236 119.700 119.914 0.036 0.000 2.287 229 V HA -0.355 3.765 4.120 0.000 0.000 0.248 229 V C 2.299 178.341 176.094 -0.086 0.000 1.053 229 V CA 2.528 64.798 62.300 -0.049 0.000 1.027 229 V CB -1.336 30.550 31.823 0.105 0.000 0.646 229 V HN 0.503 nan 8.190 nan 0.000 0.447 230 T N 0.570 115.111 114.554 -0.023 0.000 2.759 230 T HA -0.186 4.164 4.350 0.000 0.000 0.269 230 T C 2.030 176.696 174.700 -0.056 0.000 1.042 230 T CA 1.926 64.014 62.100 -0.019 0.000 1.140 230 T CB -0.354 68.519 68.868 0.008 0.000 0.864 230 T HN 0.738 nan 8.240 nan 0.000 0.455 231 S N 0.742 116.387 115.700 -0.091 0.000 2.461 231 S HA 0.002 4.472 4.470 0.000 0.000 0.228 231 S C 1.875 176.383 174.600 -0.154 0.000 1.005 231 S CA 0.280 58.420 58.200 -0.100 0.000 0.942 231 S CB -0.126 63.028 63.200 -0.077 0.000 0.776 231 S HN 0.299 nan 8.310 nan 0.000 0.514 232 Q N 0.974 120.622 119.800 -0.253 0.000 2.396 232 Q HA 0.302 4.642 4.340 0.000 0.000 0.209 232 Q C 0.877 176.794 176.000 -0.139 0.000 0.906 232 Q CA 0.439 56.090 55.803 -0.254 0.000 0.927 232 Q CB 0.676 29.135 28.738 -0.465 0.000 1.069 232 Q HN 0.705 nan 8.270 nan 0.000 0.523 233 V N -1.919 117.935 119.914 -0.100 0.000 2.960 233 V HA 0.492 4.612 4.120 0.000 0.000 0.315 233 V C 0.688 176.768 176.094 -0.024 0.000 1.087 233 V CA -0.913 61.360 62.300 -0.046 0.000 0.982 233 V CB 2.069 33.879 31.823 -0.022 0.000 1.039 233 V HN -0.070 nan 8.190 nan 0.000 0.437 234 N N 0.529 119.225 118.700 -0.007 0.000 2.392 234 N HA 0.018 4.758 4.740 0.000 0.000 0.177 234 N C 0.599 176.118 175.510 0.016 0.000 1.066 234 N CA 0.416 53.467 53.050 0.002 0.000 0.895 234 N CB 0.250 38.740 38.487 0.005 0.000 0.988 234 N HN 0.865 nan 8.380 nan 0.000 0.457 235 T N 1.329 115.898 114.554 0.025 0.000 2.888 235 T HA 0.037 4.387 4.350 0.000 0.000 0.301 235 T C 0.047 174.769 174.700 0.037 0.000 1.001 235 T CA 0.253 62.377 62.100 0.040 0.000 1.147 235 T CB 0.778 69.681 68.868 0.057 0.000 0.931 235 T HN 0.047 nan 8.240 nan 0.000 0.541 236 T N 5.251 119.828 114.554 0.038 0.000 2.871 236 T HA 0.116 4.466 4.350 0.000 0.000 0.296 236 T C 0.369 175.092 174.700 0.039 0.000 0.998 236 T CA -0.178 61.941 62.100 0.033 0.000 1.162 236 T CB -0.071 68.816 68.868 0.032 0.000 0.947 236 T HN 0.271 nan 8.240 nan 0.000 0.536 237 I N 3.981 124.572 120.570 0.034 0.000 2.354 237 I HA 0.406 4.576 4.170 0.000 0.000 0.292 237 I C 0.081 176.216 176.117 0.031 0.000 0.989 237 I CA -0.724 60.599 61.300 0.039 0.000 1.188 237 I CB 1.403 39.428 38.000 0.041 0.000 1.342 237 I HN 0.655 nan 8.210 nan 0.000 0.457 238 M N 5.390 125.008 119.600 0.029 0.000 2.383 238 M HA 0.705 5.185 4.480 0.000 0.000 0.325 238 M C -0.771 175.543 176.300 0.023 0.000 1.092 238 M CA -0.548 54.765 55.300 0.022 0.000 0.961 238 M CB 1.989 34.598 32.600 0.016 0.000 1.672 238 M HN 0.682 nan 8.290 nan 0.000 0.438 239 A N 3.067 125.903 122.820 0.027 0.000 2.310 239 A HA 0.450 4.770 4.320 0.000 0.000 0.299 239 A C -0.484 177.122 177.584 0.036 0.000 1.147 239 A CA -0.383 51.675 52.037 0.036 0.000 0.818 239 A CB 0.786 19.813 19.000 0.044 0.000 1.096 239 A HN 0.963 nan 8.150 nan 0.000 0.495 240 D N 0.463 120.890 120.400 0.045 0.000 3.054 240 D HA 0.027 4.667 4.640 0.000 0.000 0.209 240 D C 1.220 177.582 176.300 0.103 0.000 1.527 240 D CA 0.477 54.503 54.000 0.044 0.000 1.427 240 D CB -0.264 40.546 40.800 0.017 0.000 1.059 240 D HN 0.445 nan 8.370 nan 0.000 0.243 241 E N 0.062 120.338 120.200 0.127 0.000 2.333 241 E HA 0.010 4.360 4.350 0.000 0.000 0.198 241 E C 1.683 178.456 176.600 0.289 0.000 1.007 241 E CA 0.747 57.304 56.400 0.261 0.000 0.845 241 E CB -0.026 29.793 29.700 0.197 0.000 0.766 241 E HN 0.037 nan 8.360 nan 0.000 0.507 242 S N -0.632 115.165 115.700 0.162 0.000 2.562 242 S HA 0.030 4.500 4.470 0.000 0.000 0.221 242 S C 0.189 174.870 174.600 0.136 0.000 0.975 242 S CA 0.008 58.272 58.200 0.106 0.000 0.918 242 S CB 0.090 63.328 63.200 0.063 0.000 0.772 242 S HN 0.315 nan 8.310 nan 0.000 0.531 243 C N 0.970 120.406 119.300 0.227 0.000 2.478 243 C HA 0.575 5.036 4.460 0.000 0.000 0.334 243 C C 0.435 175.641 174.990 0.359 0.000 1.106 243 C CA -0.839 58.312 59.018 0.222 0.000 1.363 243 C CB -1.081 26.728 27.740 0.116 0.000 1.941 243 C HN 0.402 nan 8.230 nan 0.000 0.436 244 F N 2.321 122.296 119.950 0.042 0.000 2.343 244 F HA 0.239 4.766 4.527 0.000 0.000 0.286 244 F C 1.294 177.125 175.800 0.051 0.000 1.057 244 F CA 0.803 58.843 58.000 0.066 0.000 1.365 244 F CB -0.074 38.996 39.000 0.116 0.000 1.114 244 F HN 0.659 nan 8.300 nan 0.000 0.545 245 D N -1.764 118.782 120.400 0.244 0.000 2.727 245 D HA 0.484 5.124 4.640 0.000 0.000 0.264 245 D C 1.010 177.351 176.300 0.068 0.000 1.101 245 D CA -0.174 53.902 54.000 0.126 0.000 1.122 245 D CB 0.265 41.144 40.800 0.132 0.000 1.390 245 D HN -0.022 nan 8.370 nan 0.000 0.606 246 A N -0.686 122.149 122.820 0.026 0.000 1.940 246 A HA -0.228 4.092 4.320 0.000 0.000 0.219 246 A C 1.970 179.561 177.584 0.012 0.000 1.176 246 A CA 1.737 53.776 52.037 0.002 0.000 0.631 246 A CB -0.979 18.003 19.000 -0.030 0.000 0.814 246 A HN 0.592 nan 8.150 nan 0.000 0.446 247 Q N -0.562 119.251 119.800 0.021 0.000 2.124 247 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 247 Q C 1.403 177.416 176.000 0.021 0.000 0.977 247 Q CA 1.402 57.216 55.803 0.018 0.000 0.850 247 Q CB -0.205 28.544 28.738 0.019 0.000 0.901 247 Q HN 0.609 nan 8.270 nan 0.000 0.429 248 D N 0.484 120.906 120.400 0.037 0.000 2.117 248 D HA -0.117 4.523 4.640 0.000 0.000 0.198 248 D C 1.789 178.110 176.300 0.035 0.000 0.982 248 D CA 1.264 55.287 54.000 0.038 0.000 0.828 248 D CB -0.182 40.662 40.800 0.073 0.000 0.967 248 D HN 0.232 nan 8.370 nan 0.000 0.464 249 A N 0.947 123.789 122.820 0.036 0.000 1.883 249 A HA -0.165 4.155 4.320 0.000 0.000 0.217 249 A C 2.169 179.761 177.584 0.015 0.000 1.186 249 A CA 1.112 53.164 52.037 0.025 0.000 0.624 249 A CB -0.764 18.246 19.000 0.016 0.000 0.822 249 A HN 0.242 nan 8.150 nan 0.000 0.444 250 L N 0.185 121.415 121.223 0.010 0.000 2.083 250 L HA -0.146 4.194 4.340 0.000 0.000 0.209 250 L C 2.295 179.169 176.870 0.008 0.000 1.083 250 L CA 2.673 57.516 54.840 0.006 0.000 0.752 250 L CB -0.639 41.422 42.059 0.003 0.000 0.899 250 L HN 0.640 nan 8.230 nan 0.000 0.433 251 E N -0.630 119.576 120.200 0.010 0.000 2.077 251 E HA -0.226 4.124 4.350 0.000 0.000 0.193 251 E C 2.200 178.807 176.600 0.011 0.000 0.989 251 E CA 1.444 57.849 56.400 0.008 0.000 0.800 251 E CB -0.214 29.490 29.700 0.006 0.000 0.746 251 E HN 0.603 nan 8.360 nan 0.000 0.452 252 L N 0.840 122.072 121.223 0.016 0.000 2.093 252 L HA -0.147 4.193 4.340 0.000 0.000 0.208 252 L C 2.770 179.649 176.870 0.015 0.000 1.085 252 L CA 1.167 56.017 54.840 0.018 0.000 0.755 252 L CB -0.593 41.480 42.059 0.024 0.000 0.904 252 L HN 0.231 nan 8.230 nan 0.000 0.435 253 V N -2.760 117.161 119.914 0.012 0.000 2.427 253 V HA -0.218 3.902 4.120 0.000 0.000 0.248 253 V C 2.321 178.420 176.094 0.008 0.000 1.051 253 V CA 1.397 63.702 62.300 0.009 0.000 1.048 253 V CB -0.740 31.086 31.823 0.005 0.000 0.666 253 V HN 0.370 nan 8.190 nan 0.000 0.456 254 K N 0.708 121.113 120.400 0.008 0.000 2.097 254 K HA -0.094 4.226 4.320 0.000 0.000 0.206 254 K C 2.216 178.822 176.600 0.009 0.000 1.049 254 K CA 1.840 58.131 56.287 0.007 0.000 0.933 254 K CB -0.226 32.278 32.500 0.006 0.000 0.717 254 K HN 0.503 nan 8.250 nan 0.000 0.442 255 K N -0.545 119.862 120.400 0.012 0.000 2.400 255 K HA 0.042 4.362 4.320 0.000 0.000 0.194 255 K C 0.744 177.355 176.600 0.017 0.000 1.033 255 K CA 0.520 56.816 56.287 0.015 0.000 1.021 255 K CB 0.550 33.060 32.500 0.017 0.000 0.808 255 K HN 0.308 nan 8.250 nan 0.000 0.505 256 G N 2.036 110.845 108.800 0.015 0.000 2.273 256 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 256 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 256 G C 0.657 175.569 174.900 0.020 0.000 1.047 256 G CA 0.739 45.848 45.100 0.015 0.000 0.869 256 G HN 0.269 nan 8.290 nan 0.000 0.502 257 T N -1.404 113.164 114.554 0.023 0.000 2.746 257 T HA 0.189 4.539 4.350 0.000 0.000 0.267 257 T C 1.573 176.291 174.700 0.030 0.000 1.039 257 T CA 1.911 64.029 62.100 0.030 0.000 1.142 257 T CB -0.119 68.767 68.868 0.031 0.000 0.866 257 T HN 1.571 nan 8.240 nan 0.000 0.444 258 V N -1.658 118.271 119.914 0.025 0.000 3.105 258 V HA 0.562 4.682 4.120 0.000 0.000 0.311 258 V C -0.347 175.758 176.094 0.018 0.000 1.287 258 V CA -0.914 61.401 62.300 0.024 0.000 1.066 258 V CB 1.863 33.702 31.823 0.028 0.000 1.105 258 V HN -0.131 nan 8.190 nan 0.000 0.462 259 D N -0.335 120.075 120.400 0.018 0.000 2.324 259 D HA 0.286 4.926 4.640 0.000 0.000 0.212 259 D C 0.300 176.608 176.300 0.012 0.000 0.984 259 D CA 1.105 55.113 54.000 0.014 0.000 0.885 259 D CB 1.475 42.284 40.800 0.015 0.000 0.996 259 D HN 0.382 nan 8.370 nan 0.000 0.505 260 V N 0.950 120.873 119.914 0.014 0.000 3.114 260 V HA 0.448 4.568 4.120 0.000 0.000 0.308 260 V C -0.685 175.416 176.094 0.013 0.000 1.168 260 V CA -0.827 61.479 62.300 0.011 0.000 1.015 260 V CB 3.277 35.107 31.823 0.011 0.000 1.050 260 V HN -0.108 nan 8.190 nan 0.000 0.433 261 I N 2.379 122.954 120.570 0.008 0.000 2.498 261 I HA 0.388 4.558 4.170 0.000 0.000 0.290 261 I C -0.666 175.453 176.117 0.003 0.000 1.032 261 I CA -0.569 60.738 61.300 0.011 0.000 1.073 261 I CB 2.115 40.123 38.000 0.013 0.000 1.251 261 I HN 0.603 nan 8.210 nan 0.000 0.426 262 N N 7.544 126.246 118.700 0.003 0.000 2.422 262 N HA 0.392 5.132 4.740 0.000 0.000 0.264 262 N C -1.061 174.438 175.510 -0.019 0.000 1.063 262 N CA -0.086 52.959 53.050 -0.010 0.000 0.959 262 N CB 0.927 39.407 38.487 -0.012 0.000 1.087 262 N HN 0.482 nan 8.380 nan 0.000 0.483 263 I N 3.055 123.608 120.570 -0.028 0.000 2.359 263 I HA 0.284 4.454 4.170 0.000 0.000 0.294 263 I C 0.164 176.247 176.117 -0.057 0.000 0.987 263 I CA -0.551 60.726 61.300 -0.039 0.000 1.225 263 I CB 1.196 39.175 38.000 -0.035 0.000 1.366 263 I HN 0.234 nan 8.210 nan 0.000 0.466 264 K N 6.211 126.563 120.400 -0.080 0.000 2.471 264 K HA 0.415 4.735 4.320 0.000 0.000 0.252 264 K C 0.466 177.010 176.600 -0.093 0.000 0.938 264 K CA -0.686 55.544 56.287 -0.095 0.000 0.796 264 K CB 2.585 35.007 32.500 -0.130 0.000 1.161 264 K HN 0.533 nan 8.250 nan 0.000 0.425 265 L N 1.757 122.937 121.223 -0.072 0.000 2.127 265 L HA -0.187 4.153 4.340 0.000 0.000 0.211 265 L C 1.804 178.637 176.870 -0.061 0.000 1.089 265 L CA 1.164 55.973 54.840 -0.053 0.000 0.757 265 L CB -0.291 41.746 42.059 -0.037 0.000 0.899 265 L HN 0.686 nan 8.230 nan 0.000 0.434 266 M N -0.612 118.934 119.600 -0.090 0.000 2.476 266 M HA -0.094 4.386 4.480 0.000 0.000 0.262 266 M C 1.932 178.131 176.300 -0.168 0.000 1.079 266 M CA 1.375 56.611 55.300 -0.108 0.000 1.104 266 M CB -0.679 31.854 32.600 -0.112 0.000 1.409 266 M HN 0.210 nan 8.290 nan 0.000 0.467 267 K N -0.391 119.875 120.400 -0.224 0.000 2.202 267 K HA 0.001 4.321 4.320 0.000 0.000 0.201 267 K C 1.885 178.388 176.600 -0.162 0.000 1.051 267 K CA 1.227 57.271 56.287 -0.405 0.000 0.977 267 K CB 0.229 32.380 32.500 -0.582 0.000 0.792 267 K HN 0.503 nan 8.250 nan 0.000 0.469 268 C N -1.148 118.110 119.300 -0.070 0.000 2.799 268 C HA 0.436 4.896 4.460 0.000 0.000 0.267 268 C C 1.344 176.356 174.990 0.036 0.000 1.257 268 C CA -0.114 58.915 59.018 0.018 0.000 1.702 268 C CB -0.523 27.215 27.740 -0.003 0.000 1.934 268 C HN 0.580 nan 8.230 nan 0.000 0.594 269 G N 0.011 108.825 108.800 0.023 0.000 2.132 269 G HA2 0.405 4.365 3.960 0.000 0.000 0.228 269 G HA3 0.405 4.365 3.960 0.000 0.000 0.228 269 G C 0.598 175.582 174.900 0.142 0.000 1.000 269 G CA 0.245 45.391 45.100 0.076 0.000 0.693 269 G HN 2.479 nan 8.290 nan 0.000 0.515 270 G N -1.794 107.055 108.800 0.082 0.000 2.355 270 G HA2 0.245 4.205 3.960 0.000 0.000 0.619 270 G HA3 0.245 4.205 3.960 0.000 0.000 0.619 270 G C 0.659 175.588 174.900 0.048 0.000 1.337 270 G CA -0.135 45.032 45.100 0.112 0.000 0.993 270 G HN 0.810 nan 8.290 nan 0.000 0.599 271 I N -0.491 120.080 120.570 0.002 0.000 2.286 271 I HA -0.169 4.002 4.170 0.000 0.000 0.248 271 I C 2.403 178.470 176.117 -0.084 0.000 1.115 271 I CA 1.897 63.083 61.300 -0.190 0.000 1.392 271 I CB -0.288 37.309 38.000 -0.671 0.000 1.065 271 I HN 0.704 nan 8.210 nan 0.000 0.418 272 H N 1.052 120.141 119.070 0.032 0.000 2.319 272 H HA -0.255 4.301 4.556 -0.000 0.000 0.297 272 H C 2.076 177.361 175.328 -0.071 0.000 1.097 272 H CA 2.284 58.370 56.048 0.063 0.000 1.285 272 H CB 0.006 29.802 29.762 0.056 0.000 1.368 272 H HN 0.254 nan 8.280 nan 0.000 0.495 273 E N -0.104 120.005 120.200 -0.152 0.000 2.107 273 E HA 0.010 4.360 4.350 0.000 0.000 0.191 273 E C 2.269 178.798 176.600 -0.118 0.000 0.982 273 E CA 1.037 57.325 56.400 -0.187 0.000 0.809 273 E CB -0.466 29.167 29.700 -0.113 0.000 0.756 273 E HN 0.515 nan 8.360 nan 0.000 0.459 274 A N 0.572 123.343 122.820 -0.082 0.000 1.908 274 A HA -0.167 4.153 4.320 0.000 0.000 0.218 274 A C 2.225 179.763 177.584 -0.077 0.000 1.181 274 A CA 1.454 53.449 52.037 -0.070 0.000 0.627 274 A CB -0.776 18.182 19.000 -0.069 0.000 0.818 274 A HN 0.348 nan 8.150 nan 0.000 0.445 275 L N -0.725 120.442 121.223 -0.092 0.000 2.083 275 L HA -0.220 4.120 4.340 0.000 0.000 0.209 275 L C 2.580 179.401 176.870 -0.081 0.000 1.083 275 L CA 1.741 56.536 54.840 -0.076 0.000 0.752 275 L CB -0.410 41.615 42.059 -0.057 0.000 0.899 275 L HN 0.376 nan 8.230 nan 0.000 0.433 276 K N 0.230 120.558 120.400 -0.120 0.000 2.026 276 K HA -0.149 4.171 4.320 0.000 0.000 0.208 276 K C 2.067 178.627 176.600 -0.066 0.000 1.048 276 K CA 1.361 57.583 56.287 -0.108 0.000 0.929 276 K CB -0.277 32.133 32.500 -0.150 0.000 0.713 276 K HN 0.225 nan 8.250 nan 0.000 0.439 277 I N 1.677 122.212 120.570 -0.058 0.000 2.127 277 I HA -0.328 3.842 4.170 0.000 0.000 0.241 277 I C 2.358 178.456 176.117 -0.031 0.000 1.075 277 I CA 1.358 62.639 61.300 -0.033 0.000 1.334 277 I CB -0.461 37.525 38.000 -0.024 0.000 1.040 277 I HN 0.221 nan 8.210 nan 0.000 0.405 278 N N 0.739 119.416 118.700 -0.038 0.000 2.149 278 N HA -0.234 4.506 4.740 0.000 0.000 0.188 278 N C 1.885 177.374 175.510 -0.035 0.000 1.019 278 N CA 1.601 54.630 53.050 -0.036 0.000 0.857 278 N CB -0.052 38.411 38.487 -0.041 0.000 0.997 278 N HN 0.350 nan 8.380 nan 0.000 0.426 279 Q N -0.460 119.318 119.800 -0.036 0.000 2.119 279 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 279 Q C 2.086 178.071 176.000 -0.025 0.000 0.972 279 Q CA 1.104 56.888 55.803 -0.031 0.000 0.847 279 Q CB 0.009 28.729 28.738 -0.030 0.000 0.903 279 Q HN 0.496 nan 8.270 nan 0.000 0.433 280 I N -0.126 120.429 120.570 -0.024 0.000 2.179 280 I HA -0.344 3.826 4.170 0.000 0.000 0.242 280 I C 2.331 178.440 176.117 -0.014 0.000 1.088 280 I CA 0.763 62.053 61.300 -0.017 0.000 1.357 280 I CB -0.282 37.709 38.000 -0.015 0.000 1.051 280 I HN 0.324 nan 8.210 nan 0.000 0.409 281 C N 0.295 119.586 119.300 -0.015 0.000 2.436 281 C HA -0.175 4.285 4.460 0.000 0.000 0.277 281 C C 2.788 177.768 174.990 -0.017 0.000 1.241 281 C CA 0.952 59.963 59.018 -0.013 0.000 1.721 281 C CB -0.986 26.745 27.740 -0.013 0.000 2.043 281 C HN 0.522 nan 8.230 nan 0.000 0.472 282 E N 0.543 120.728 120.200 -0.024 0.000 2.049 282 E HA -0.248 4.102 4.350 0.000 0.000 0.198 282 E C 1.923 178.510 176.600 -0.021 0.000 1.007 282 E CA 2.002 58.384 56.400 -0.029 0.000 0.809 282 E CB -0.166 29.510 29.700 -0.039 0.000 0.749 282 E HN 0.586 nan 8.360 nan 0.000 0.450 283 T N 0.106 114.649 114.554 -0.018 0.000 2.881 283 T HA -0.075 4.275 4.350 0.000 0.000 0.270 283 T C 1.533 176.228 174.700 -0.009 0.000 1.068 283 T CA 1.083 63.175 62.100 -0.012 0.000 1.131 283 T CB -0.092 68.770 68.868 -0.010 0.000 0.871 283 T HN 0.292 nan 8.240 nan 0.000 0.479 284 A N 0.222 123.037 122.820 -0.008 0.000 2.275 284 A HA 0.549 4.869 4.320 0.000 0.000 0.212 284 A C 1.811 179.393 177.584 -0.005 0.000 1.201 284 A CA 0.634 52.668 52.037 -0.005 0.000 0.843 284 A CB -0.482 18.516 19.000 -0.003 0.000 0.873 284 A HN 0.675 nan 8.150 nan 0.000 0.492 285 G N -0.651 108.145 108.800 -0.008 0.000 2.137 285 G HA2 -0.165 3.795 3.960 0.000 0.000 0.237 285 G HA3 -0.165 3.795 3.960 0.000 0.000 0.237 285 G C -0.179 174.717 174.900 -0.007 0.000 1.002 285 G CA 0.200 45.295 45.100 -0.008 0.000 0.702 285 G HN 0.318 nan 8.290 nan 0.000 0.515 286 I N 1.228 121.793 120.570 -0.008 0.000 2.355 286 I HA 0.348 4.518 4.170 0.000 0.000 0.288 286 I C 0.652 176.762 176.117 -0.011 0.000 0.999 286 I CA -1.004 60.293 61.300 -0.006 0.000 1.163 286 I CB 1.069 39.068 38.000 -0.002 0.000 1.316 286 I HN 0.199 nan 8.210 nan 0.000 0.454 287 E N 4.140 124.334 120.200 -0.010 0.000 2.374 287 E HA 0.358 4.708 4.350 0.000 0.000 0.260 287 E C -0.850 175.743 176.600 -0.012 0.000 1.101 287 E CA -0.267 56.124 56.400 -0.015 0.000 0.907 287 E CB 1.331 31.025 29.700 -0.011 0.000 1.014 287 E HN 0.522 nan 8.360 nan 0.000 0.427 288 C N 1.740 121.030 119.300 -0.017 0.000 2.614 288 C HA 0.554 5.014 4.460 0.000 0.000 0.320 288 C C -0.257 174.725 174.990 -0.012 0.000 1.200 288 C CA -0.731 58.279 59.018 -0.014 0.000 1.700 288 C CB 0.958 28.686 27.740 -0.020 0.000 2.275 288 C HN 0.734 nan 8.230 nan 0.000 0.492 289 M N 2.842 122.436 119.600 -0.010 0.000 2.311 289 M HA 0.623 5.103 4.480 0.000 0.000 0.325 289 M C -1.049 175.240 176.300 -0.018 0.000 1.061 289 M CA -0.520 54.774 55.300 -0.009 0.000 0.957 289 M CB 0.999 33.596 32.600 -0.004 0.000 1.646 289 M HN 0.742 nan 8.290 nan 0.000 0.434 290 I N 4.510 125.069 120.570 -0.019 0.000 2.441 290 I HA 0.623 4.793 4.170 0.000 0.000 0.287 290 I C 0.123 176.218 176.117 -0.036 0.000 1.049 290 I CA 0.570 61.852 61.300 -0.029 0.000 1.381 290 I CB 1.022 39.007 38.000 -0.025 0.000 1.409 290 I HN 0.764 nan 8.210 nan 0.000 0.523 291 G N 5.542 114.313 108.800 -0.048 0.000 3.175 291 G HA2 0.748 4.708 3.960 0.000 0.000 0.255 291 G HA3 0.748 4.708 3.960 0.000 0.000 0.255 291 G C -1.353 173.501 174.900 -0.077 0.000 1.352 291 G CA -0.104 44.959 45.100 -0.060 0.000 1.037 291 G HN 1.029 nan 8.290 nan 0.000 0.556 292 C N -2.223 117.022 119.300 -0.090 0.000 3.312 292 C HA 0.797 5.257 4.460 0.000 0.000 0.332 292 C C -0.604 174.324 174.990 -0.103 0.000 1.340 292 C CA -1.239 57.717 59.018 -0.103 0.000 1.265 292 C CB 0.870 28.535 27.740 -0.125 0.000 1.563 292 C HN 0.670 nan 8.230 nan 0.000 0.471 293 M N 1.971 121.508 119.600 -0.104 0.000 2.409 293 M HA 0.456 4.936 4.480 0.000 0.000 0.329 293 M C 1.215 177.445 176.300 -0.116 0.000 1.180 293 M CA -0.157 55.085 55.300 -0.098 0.000 1.053 293 M CB 1.286 33.823 32.600 -0.104 0.000 1.586 293 M HN 1.074 nan 8.290 nan 0.000 0.461 294 A N 1.389 124.144 122.820 -0.109 0.000 2.119 294 A HA -0.062 4.258 4.320 0.000 0.000 0.217 294 A C 1.619 179.133 177.584 -0.116 0.000 1.153 294 A CA 1.264 53.219 52.037 -0.136 0.000 0.692 294 A CB -0.385 18.549 19.000 -0.110 0.000 0.799 294 A HN 0.870 nan 8.150 nan 0.000 0.458 295 E N 0.742 120.876 120.200 -0.109 0.000 2.358 295 E HA -0.036 4.315 4.350 0.000 0.000 0.195 295 E C 0.708 177.258 176.600 -0.082 0.000 1.010 295 E CA 0.712 57.054 56.400 -0.097 0.000 0.856 295 E CB 0.023 29.656 29.700 -0.112 0.000 0.795 295 E HN 0.898 nan 8.360 nan 0.000 0.504 296 E N 0.077 120.223 120.200 -0.089 0.000 2.318 296 E HA 0.338 4.688 4.350 0.000 0.000 0.265 296 E C 0.308 176.864 176.600 -0.075 0.000 1.069 296 E CA -0.340 56.016 56.400 -0.074 0.000 0.893 296 E CB 1.368 31.025 29.700 -0.071 0.000 1.076 296 E HN 0.004 nan 8.360 nan 0.000 0.414 297 T N -1.559 112.963 114.554 -0.054 0.000 2.541 297 T HA 0.192 4.542 4.350 0.000 0.000 0.222 297 T C 1.355 176.031 174.700 -0.039 0.000 0.819 297 T CA 0.160 62.231 62.100 -0.048 0.000 1.203 297 T CB 0.045 68.894 68.868 -0.031 0.000 1.640 297 T HN 0.400 nan 8.240 nan 0.000 0.507 298 T N 1.548 116.086 114.554 -0.027 0.000 2.620 298 T HA -0.131 4.219 4.350 0.000 0.000 0.267 298 T C 1.963 176.654 174.700 -0.015 0.000 1.044 298 T CA 2.230 64.318 62.100 -0.021 0.000 1.161 298 T CB -0.840 68.010 68.868 -0.029 0.000 0.862 298 T HN 0.482 nan 8.240 nan 0.000 0.438 299 I N 1.110 121.673 120.570 -0.012 0.000 2.142 299 I HA -0.097 4.073 4.170 0.000 0.000 0.240 299 I C 3.009 179.134 176.117 0.013 0.000 1.078 299 I CA 1.470 62.775 61.300 0.008 0.000 1.343 299 I CB -0.925 37.099 38.000 0.039 0.000 1.046 299 I HN 0.345 nan 8.210 nan 0.000 0.405 300 G N 1.375 110.173 108.800 -0.002 0.000 2.440 300 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 300 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 300 G C 1.607 176.496 174.900 -0.017 0.000 1.154 300 G CA 0.525 45.617 45.100 -0.013 0.000 0.767 300 G HN 0.189 nan 8.290 nan 0.000 0.552 301 I N 1.411 121.963 120.570 -0.029 0.000 2.315 301 I HA -0.098 4.072 4.170 0.000 0.000 0.248 301 I C 2.885 179.008 176.117 0.011 0.000 1.117 301 I CA 1.395 62.673 61.300 -0.035 0.000 1.404 301 I CB -1.469 36.490 38.000 -0.068 0.000 1.071 301 I HN 0.114 nan 8.210 nan 0.000 0.419 302 T N 1.372 115.950 114.554 0.040 0.000 2.746 302 T HA -0.099 4.251 4.350 0.000 0.000 0.267 302 T C 2.076 176.890 174.700 0.190 0.000 1.039 302 T CA 1.534 63.705 62.100 0.118 0.000 1.142 302 T CB -0.261 68.672 68.868 0.110 0.000 0.866 302 T HN 0.436 nan 8.240 nan 0.000 0.444 303 A N 1.489 124.367 122.820 0.096 0.000 1.902 303 A HA 0.146 4.466 4.320 0.000 0.000 0.217 303 A C 2.647 180.273 177.584 0.071 0.000 1.181 303 A CA 1.845 53.924 52.037 0.070 0.000 0.623 303 A CB -1.119 17.891 19.000 0.016 0.000 0.818 303 A HN 0.504 nan 8.150 nan 0.000 0.443 304 A N -0.224 122.616 122.820 0.034 0.000 1.933 304 A HA 0.166 4.486 4.320 0.000 0.000 0.218 304 A C 2.472 180.072 177.584 0.026 0.000 1.175 304 A CA 2.040 54.082 52.037 0.008 0.000 0.628 304 A CB -0.914 18.073 19.000 -0.020 0.000 0.814 304 A HN 1.032 nan 8.150 nan 0.000 0.444 305 A N -1.224 121.621 122.820 0.042 0.000 1.898 305 A HA -0.169 4.151 4.320 0.000 0.000 0.216 305 A C 2.062 179.649 177.584 0.004 0.000 1.181 305 A CA 1.461 53.502 52.037 0.006 0.000 0.620 305 A CB -0.919 18.070 19.000 -0.019 0.000 0.819 305 A HN 0.682 nan 8.150 nan 0.000 0.442 306 H N -1.168 117.928 119.070 0.043 0.000 2.353 306 H HA -0.124 4.432 4.556 0.000 0.000 0.300 306 H C 2.152 177.527 175.328 0.078 0.000 1.090 306 H CA 1.845 57.955 56.048 0.103 0.000 1.327 306 H CB -0.239 29.592 29.762 0.115 0.000 1.383 306 H HN 0.439 nan 8.280 nan 0.000 0.508 307 L N 1.130 122.436 121.223 0.138 0.000 1.994 307 L HA -0.110 4.230 4.340 0.000 0.000 0.208 307 L C 2.612 179.506 176.870 0.040 0.000 1.071 307 L CA 2.002 56.873 54.840 0.052 0.000 0.745 307 L CB -0.922 41.128 42.059 -0.015 0.000 0.892 307 L HN 0.152 nan 8.230 nan 0.000 0.431 308 A N -0.377 122.457 122.820 0.024 0.000 1.908 308 A HA -0.120 4.200 4.320 0.000 0.000 0.218 308 A C 2.456 180.053 177.584 0.022 0.000 1.181 308 A CA 2.036 54.079 52.037 0.010 0.000 0.627 308 A CB -1.296 17.703 19.000 -0.002 0.000 0.818 308 A HN 0.627 nan 8.150 nan 0.000 0.445 309 A N -0.312 122.516 122.820 0.013 0.000 1.933 309 A HA 0.182 4.502 4.320 0.000 0.000 0.218 309 A C 2.438 180.076 177.584 0.090 0.000 1.175 309 A CA 1.974 54.011 52.037 -0.000 0.000 0.628 309 A CB -0.871 18.052 19.000 -0.129 0.000 0.814 309 A HN 1.076 nan 8.150 nan 0.000 0.444 310 A N -1.686 121.214 122.820 0.133 0.000 2.014 310 A HA 0.032 4.352 4.320 0.000 0.000 0.218 310 A C 1.121 178.792 177.584 0.146 0.000 1.163 310 A CA 0.688 52.839 52.037 0.189 0.000 0.652 310 A CB -0.052 19.062 19.000 0.190 0.000 0.808 310 A HN 0.455 nan 8.150 nan 0.000 0.449 311 Q N -0.431 119.409 119.800 0.066 0.000 2.325 311 Q HA 0.220 4.560 4.340 0.000 0.000 0.262 311 Q C 0.412 176.333 176.000 -0.131 0.000 0.968 311 Q CA -0.255 55.533 55.803 -0.026 0.000 0.877 311 Q CB 1.809 30.528 28.738 -0.031 0.000 1.253 311 Q HN 0.546 nan 8.270 nan 0.000 0.448 312 K N 2.873 123.041 120.400 -0.386 0.000 2.097 312 K HA -0.202 4.118 4.320 0.000 0.000 0.206 312 K C 1.094 177.522 176.600 -0.287 0.000 1.049 312 K CA 1.664 57.559 56.287 -0.654 0.000 0.933 312 K CB 0.281 32.107 32.500 -1.123 0.000 0.717 312 K HN 0.384 nan 8.250 nan 0.000 0.442 313 N N 0.501 119.083 118.700 -0.196 0.000 2.512 313 N HA -0.019 4.721 4.740 0.000 0.000 0.183 313 N C -0.066 175.403 175.510 -0.070 0.000 1.073 313 N CA 0.357 53.340 53.050 -0.111 0.000 0.911 313 N CB 0.099 38.534 38.487 -0.086 0.000 0.964 313 N HN 0.159 nan 8.380 nan 0.000 0.447 314 I N 1.171 121.703 120.570 -0.064 0.000 2.256 314 I HA 0.039 4.209 4.170 0.000 0.000 0.294 314 I C 1.032 177.135 176.117 -0.023 0.000 1.127 314 I CA -0.125 61.154 61.300 -0.034 0.000 1.247 314 I CB 0.553 38.538 38.000 -0.026 0.000 1.460 314 I HN 0.175 nan 8.210 nan 0.000 0.511 315 T N 2.287 116.831 114.554 -0.017 0.000 3.065 315 T HA 0.227 4.577 4.350 0.000 0.000 0.252 315 T C 0.912 175.619 174.700 0.011 0.000 1.099 315 T CA 0.079 62.178 62.100 -0.001 0.000 1.063 315 T CB 0.232 69.099 68.868 -0.003 0.000 0.948 315 T HN 0.400 nan 8.240 nan 0.000 0.506 316 R N 0.107 120.612 120.500 0.008 0.000 2.837 316 R HA 0.818 5.158 4.340 0.000 0.000 0.271 316 R C -1.558 174.749 176.300 0.012 0.000 0.993 316 R CA -0.899 55.211 56.100 0.016 0.000 0.931 316 R CB 2.283 32.594 30.300 0.017 0.000 1.206 316 R HN 0.233 nan 8.270 nan 0.000 0.474 317 A N 0.921 123.753 122.820 0.021 0.000 2.459 317 A HA 0.375 4.695 4.320 0.000 0.000 0.296 317 A C -1.673 175.922 177.584 0.019 0.000 1.039 317 A CA -0.590 51.455 52.037 0.014 0.000 0.698 317 A CB 1.649 20.659 19.000 0.017 0.000 1.261 317 A HN 0.701 nan 8.150 nan 0.000 0.405 318 D N 2.572 122.966 120.400 -0.010 0.000 2.441 318 D HA 0.445 5.085 4.640 0.000 0.000 0.287 318 D C -1.124 175.129 176.300 -0.080 0.000 1.198 318 D CA 0.068 54.050 54.000 -0.030 0.000 0.894 318 D CB 0.035 40.814 40.800 -0.036 0.000 1.070 318 D HN 0.334 nan 8.370 nan 0.000 0.499 319 L N 2.955 124.124 121.223 -0.090 0.000 2.581 319 L HA 0.367 4.707 4.340 0.000 0.000 0.241 319 L C -0.008 176.647 176.870 -0.359 0.000 1.265 319 L CA -0.380 54.362 54.840 -0.164 0.000 0.954 319 L CB 0.930 42.934 42.059 -0.092 0.000 1.269 319 L HN 0.215 nan 8.230 nan 0.000 0.475 320 D N -0.088 120.008 120.400 -0.506 0.000 2.479 320 D HA 0.078 4.719 4.640 0.000 0.000 0.218 320 D C 1.428 177.191 176.300 -0.895 0.000 1.177 320 D CA 0.056 53.415 54.000 -1.067 0.000 0.830 320 D CB 0.688 41.105 40.800 -0.638 0.000 1.014 320 D HN 0.243 nan 8.370 nan 0.000 0.503 321 A N 1.102 123.603 122.820 -0.531 0.000 2.019 321 A HA -0.152 4.168 4.320 0.000 0.000 0.219 321 A C 2.276 179.691 177.584 -0.282 0.000 1.164 321 A CA 2.186 54.007 52.037 -0.360 0.000 0.644 321 A CB -1.052 17.804 19.000 -0.239 0.000 0.805 321 A HN 0.410 nan 8.150 nan 0.000 0.449 322 T N -3.296 111.081 114.554 -0.295 0.000 2.951 322 T HA -0.075 4.275 4.350 0.000 0.000 0.268 322 T C 1.507 176.270 174.700 0.105 0.000 1.073 322 T CA 1.078 63.132 62.100 -0.076 0.000 1.134 322 T CB -0.589 68.283 68.868 0.007 0.000 0.884 322 T HN 0.225 nan 8.240 nan 0.000 0.479 323 F N 2.596 122.529 119.950 -0.028 0.000 2.154 323 F HA 0.174 4.701 4.527 0.000 0.000 0.301 323 F C 2.621 178.418 175.800 -0.004 0.000 1.087 323 F CA 0.400 58.397 58.000 -0.005 0.000 1.274 323 F CB -1.455 37.541 39.000 -0.007 0.000 1.009 323 F HN 0.423 nan 8.300 nan 0.000 0.485 324 G N -0.279 108.600 108.800 0.131 0.000 3.042 324 G HA2 0.180 4.140 3.960 0.000 0.000 0.212 324 G HA3 0.180 4.140 3.960 0.000 0.000 0.212 324 G C 0.652 175.593 174.900 0.067 0.000 1.166 324 G CA -0.249 44.909 45.100 0.097 0.000 0.767 324 G HN 0.121 nan 8.290 nan 0.000 0.546 325 L N 0.900 122.153 121.223 0.049 0.000 2.453 325 L HA 0.165 4.505 4.340 0.000 0.000 0.272 325 L C 1.371 178.268 176.870 0.044 0.000 1.182 325 L CA -0.555 54.305 54.840 0.034 0.000 0.858 325 L CB 0.875 42.945 42.059 0.019 0.000 1.120 325 L HN 0.041 nan 8.230 nan 0.000 0.474 326 E N 0.761 120.981 120.200 0.035 0.000 2.208 326 E HA -0.037 4.313 4.350 0.000 0.000 0.193 326 E C 0.654 177.271 176.600 0.027 0.000 0.988 326 E CA 0.708 57.128 56.400 0.033 0.000 0.828 326 E CB 0.338 30.055 29.700 0.028 0.000 0.763 326 E HN 0.700 nan 8.360 nan 0.000 0.478 327 T N -1.249 113.318 114.554 0.022 0.000 2.816 327 T HA 0.611 4.961 4.350 0.000 0.000 0.299 327 T C -1.819 172.888 174.700 0.013 0.000 1.230 327 T CA -0.416 61.694 62.100 0.017 0.000 1.007 327 T CB 1.710 70.585 68.868 0.012 0.000 1.289 327 T HN -0.038 nan 8.240 nan 0.000 0.508 328 A N 2.945 125.770 122.820 0.008 0.000 2.304 328 A HA 0.718 5.038 4.320 0.000 0.000 0.323 328 A C -1.592 175.988 177.584 -0.007 0.000 1.195 328 A CA -1.505 50.532 52.037 0.000 0.000 0.826 328 A CB 0.904 19.903 19.000 -0.002 0.000 1.184 328 A HN 0.722 nan 8.150 nan 0.000 0.496 329 P HA 0.097 nan 4.420 nan 0.000 0.241 329 P C 0.142 177.432 177.300 -0.017 0.000 1.191 329 P CA 0.685 63.781 63.100 -0.005 0.000 0.771 329 P CB 0.259 31.960 31.700 0.002 0.000 0.929 330 V N -1.445 118.441 119.914 -0.046 0.000 3.226 330 V HA 0.430 4.550 4.120 0.000 0.000 0.304 330 V C -1.131 174.903 176.094 -0.099 0.000 1.336 330 V CA -0.563 61.678 62.300 -0.099 0.000 1.066 330 V CB 2.145 33.850 31.823 -0.197 0.000 1.087 330 V HN -0.161 nan 8.190 nan 0.000 0.451 331 T N 2.173 116.648 114.554 -0.130 0.000 2.867 331 T HA 0.748 5.098 4.350 0.000 0.000 0.282 331 T C 0.111 174.749 174.700 -0.103 0.000 1.000 331 T CA 0.736 62.781 62.100 -0.090 0.000 1.042 331 T CB 0.910 69.738 68.868 -0.066 0.000 0.973 331 T HN 1.937 nan 8.240 nan 0.000 0.465 332 G N 1.348 110.115 108.800 -0.055 0.000 2.681 332 G HA2 0.342 4.302 3.960 0.000 0.000 0.220 332 G HA3 0.342 4.302 3.960 0.000 0.000 0.220 332 G C 0.321 175.206 174.900 -0.024 0.000 1.353 332 G CA -0.310 44.769 45.100 -0.036 0.000 0.872 332 G HN 1.888 nan 8.290 nan 0.000 0.557 333 G N -2.462 106.342 108.800 0.008 0.000 2.697 333 G HA2 0.171 4.131 3.960 0.000 0.000 0.240 333 G HA3 0.171 4.131 3.960 0.000 0.000 0.240 333 G C 0.390 175.315 174.900 0.043 0.000 1.346 333 G CA 0.485 45.609 45.100 0.041 0.000 0.887 333 G HN 2.071 nan 8.290 nan 0.000 0.569 334 V N 1.640 121.583 119.914 0.050 0.000 2.529 334 V HA 0.404 4.524 4.120 0.000 0.000 0.292 334 V C 1.492 177.619 176.094 0.055 0.000 1.028 334 V CA 0.663 62.994 62.300 0.051 0.000 1.074 334 V CB 0.602 32.454 31.823 0.049 0.000 0.958 334 V HN 1.530 nan 8.190 nan 0.000 0.481 335 S N 5.339 121.080 115.700 0.069 0.000 2.634 335 S HA 0.304 4.774 4.470 0.000 0.000 0.261 335 S C 0.712 175.385 174.600 0.122 0.000 1.271 335 S CA -0.611 57.631 58.200 0.070 0.000 0.985 335 S CB 0.762 63.993 63.200 0.051 0.000 0.968 335 S HN 0.376 nan 8.310 nan 0.000 0.568 336 L N 0.565 121.849 121.223 0.103 0.000 2.465 336 L HA 0.218 4.558 4.340 0.000 0.000 0.224 336 L C 0.964 177.938 176.870 0.173 0.000 1.145 336 L CA 0.963 55.889 54.840 0.143 0.000 0.834 336 L CB -1.498 40.612 42.059 0.085 0.000 0.944 336 L HN 0.725 nan 8.230 nan 0.000 0.451 337 E N 0.233 120.494 120.200 0.102 0.000 2.480 337 E HA 0.127 4.477 4.350 0.000 0.000 0.258 337 E C 0.476 176.965 176.600 -0.185 0.000 0.984 337 E CA 0.072 56.470 56.400 -0.003 0.000 0.930 337 E CB 0.483 30.170 29.700 -0.020 0.000 0.936 337 E HN 0.253 nan 8.360 nan 0.000 0.466 338 A N 5.629 128.224 122.820 -0.375 0.000 2.666 338 A HA 0.139 4.459 4.320 0.000 0.000 0.301 338 A C -0.231 177.054 177.584 -0.499 0.000 1.470 338 A CA -0.128 51.349 52.037 -0.932 0.000 1.159 338 A CB -0.435 18.296 19.000 -0.449 0.000 1.116 338 A HN 0.558 nan 8.150 nan 0.000 0.548 339 K N 2.337 122.416 120.400 -0.536 0.000 2.502 339 K HA 0.581 4.901 4.320 0.000 0.000 0.257 339 K C -2.857 173.484 176.600 -0.432 0.000 0.938 339 K CA -1.809 54.209 56.287 -0.448 0.000 0.819 339 K CB 2.312 34.665 32.500 -0.244 0.000 1.333 339 K HN 0.099 nan 8.250 nan 0.000 0.434 340 P HA -0.107 nan 4.420 nan 0.000 0.220 340 P C 0.246 177.482 177.300 -0.107 0.000 1.152 340 P CA 0.468 63.298 63.100 -0.450 0.000 0.812 340 P CB 0.231 31.566 31.700 -0.608 0.000 0.792 341 L N 1.235 122.378 121.223 -0.134 0.000 2.281 341 L HA 0.249 4.589 4.340 0.000 0.000 0.285 341 L C -0.308 176.549 176.870 -0.022 0.000 1.074 341 L CA -0.288 54.512 54.840 -0.067 0.000 0.817 341 L CB -0.027 41.979 42.059 -0.087 0.000 1.168 341 L HN -0.173 nan 8.230 nan 0.000 0.434 342 L N 6.103 127.322 121.223 -0.008 0.000 2.335 342 L HA 0.425 4.765 4.340 0.000 0.000 0.268 342 L C -0.244 176.588 176.870 -0.062 0.000 1.037 342 L CA -0.356 54.481 54.840 -0.004 0.000 0.895 342 L CB 0.541 42.612 42.059 0.020 0.000 1.266 342 L HN 0.615 nan 8.230 nan 0.000 0.439 343 E N 4.055 124.216 120.200 -0.066 0.000 2.200 343 E HA 0.433 4.783 4.350 0.000 0.000 0.283 343 E C -0.726 175.809 176.600 -0.107 0.000 1.015 343 E CA -0.576 55.763 56.400 -0.103 0.000 0.819 343 E CB 1.955 31.608 29.700 -0.078 0.000 1.081 343 E HN 0.447 nan 8.360 nan 0.000 0.397 344 L N 2.528 123.638 121.223 -0.188 0.000 2.326 344 L HA 0.324 4.664 4.340 0.000 0.000 0.278 344 L C 1.064 177.934 176.870 -0.001 0.000 1.092 344 L CA -0.482 54.266 54.840 -0.153 0.000 0.810 344 L CB 0.769 42.594 42.059 -0.390 0.000 1.153 344 L HN 0.639 nan 8.230 nan 0.000 0.439 345 G N 0.929 109.785 108.800 0.094 0.000 2.516 345 G HA2 0.124 4.084 3.960 0.000 0.000 0.276 345 G HA3 0.124 4.084 3.960 0.000 0.000 0.276 345 G C 0.417 175.443 174.900 0.209 0.000 1.390 345 G CA -0.283 44.888 45.100 0.119 0.000 1.050 345 G HN 0.663 nan 8.290 nan 0.000 0.519 346 E N -0.397 119.892 120.200 0.149 0.000 2.481 346 E HA 0.229 4.579 4.350 0.000 0.000 0.198 346 E C 1.382 178.040 176.600 0.096 0.000 1.027 346 E CA -0.138 56.345 56.400 0.139 0.000 0.900 346 E CB 0.455 30.213 29.700 0.097 0.000 0.993 346 E HN 0.479 nan 8.360 nan 0.000 0.482 347 A N 1.339 124.218 122.820 0.098 0.000 2.483 347 A HA 0.386 4.706 4.320 0.000 0.000 0.238 347 A C 0.580 178.199 177.584 0.058 0.000 1.070 347 A CA 0.354 52.432 52.037 0.067 0.000 0.770 347 A CB 0.272 19.310 19.000 0.063 0.000 1.008 347 A HN 0.165 nan 8.150 nan 0.000 0.497 348 A N 1.462 124.300 122.820 0.030 0.000 2.425 348 A HA 0.568 4.888 4.320 0.000 0.000 0.242 348 A C 1.547 179.125 177.584 -0.010 0.000 1.077 348 A CA 0.767 52.809 52.037 0.007 0.000 0.781 348 A CB -0.721 18.286 19.000 0.011 0.000 1.020 348 A HN 2.901 nan 8.150 nan 0.000 0.494 349 G N -0.145 108.627 108.800 -0.047 0.000 2.583 349 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 349 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 349 G C 0.754 175.531 174.900 -0.203 0.000 1.203 349 G CA 0.617 45.662 45.100 -0.092 0.000 0.987 349 G HN 1.170 nan 8.290 nan 0.000 0.554 350 L N 2.164 123.296 121.223 -0.152 0.000 2.509 350 L HA 0.366 4.706 4.340 0.000 0.000 0.222 350 L C 2.330 179.192 176.870 -0.012 0.000 1.123 350 L CA 0.946 55.682 54.840 -0.173 0.000 0.856 350 L CB -0.403 41.616 42.059 -0.067 0.000 0.985 350 L HN 1.963 nan 8.230 nan 0.000 0.456 351 G N 1.317 110.120 108.800 0.005 0.000 2.198 351 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 351 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 351 G C 0.084 174.976 174.900 -0.013 0.000 1.025 351 G CA 0.092 45.212 45.100 0.032 0.000 0.769 351 G HN 0.313 nan 8.290 nan 0.000 0.507 352 I N 0.857 121.387 120.570 -0.067 0.000 2.460 352 I HA 0.640 4.810 4.170 0.000 0.000 0.298 352 I C 0.696 176.628 176.117 -0.308 0.000 0.989 352 I CA -0.165 61.002 61.300 -0.222 0.000 1.173 352 I CB 2.008 39.802 38.000 -0.343 0.000 1.338 352 I HN 0.379 nan 8.210 nan 0.000 0.456 353 S N 0.000 115.494 115.700 -0.344 0.000 2.498 353 S HA 0.000 4.470 4.470 0.000 0.000 0.327 353 S CA 0.000 58.087 58.200 -0.187 0.000 1.107 353 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517