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 1j8f_1_A DATA FIRST_RESID 34 DATA SEQUENCE GEADMDFLRN LFXXXXXXXX XXXRLLDELT LEGVARYMQS ERCRRVICLV DATA SEQUENCE GAGISTSAGI PDFRSPSTGL YDNLEKYHLP YPEAIFEISY FKKHPEPFFA DATA SEQUENCE LAKELYPGQF KPTICHYFMR LLKDKGLLLR CYTQNIDTLE RIAGLEQEDL DATA SEQUENCE VEAHGTFYTS HCVSASCRHE YPLSWMKEKI FSEVTPKCED CQSLVKPDIV DATA SEQUENCE FFGESLPARF FSCMQSDFLK VDLLLVMGTS LQVQPFASLI SKAPLSTPRL DATA SEQUENCE LINKEKAGQS DPFLGMIMGL GGGMDFDSKK AYRDVAWLGE CDQGCLALAE DATA SEQUENCE LLGWKKELED LVRREHASID AQS 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 34 G C 0.000 174.921 174.900 0.034 0.000 0.946 34 G CA 0.000 45.110 45.100 0.016 0.000 0.502 35 E N 1.832 122.052 120.200 0.034 0.000 2.150 35 E HA -0.171 nan 4.350 nan 0.000 0.193 35 E C 2.077 178.717 176.600 0.067 0.000 0.985 35 E CA 1.986 58.414 56.400 0.046 0.000 0.814 35 E CB -0.036 29.686 29.700 0.037 0.000 0.752 35 E HN 0.491 8.866 8.360 0.025 0.000 0.466 36 A N 0.487 123.343 122.820 0.060 0.000 1.898 36 A HA -0.167 nan 4.320 nan 0.000 0.216 36 A C 1.506 179.164 177.584 0.123 0.000 1.181 36 A CA 3.191 55.277 52.037 0.082 0.000 0.620 36 A CB -1.109 17.920 19.000 0.049 0.000 0.819 36 A HN 0.192 8.337 8.150 0.043 0.030 0.442 37 D N -0.730 119.722 120.400 0.087 0.000 2.117 37 D HA -0.234 nan 4.640 nan 0.000 0.197 37 D C 2.447 178.872 176.300 0.207 0.000 0.987 37 D CA 3.092 57.163 54.000 0.118 0.000 0.829 37 D CB -0.618 40.219 40.800 0.061 0.000 0.961 37 D HN 0.133 8.445 8.370 0.056 0.091 0.460 38 M N -1.093 118.594 119.600 0.144 0.000 2.132 38 M HA -0.241 nan 4.480 nan 0.000 0.263 38 M C 2.254 178.650 176.300 0.161 0.000 1.065 38 M CA 1.653 57.036 55.300 0.138 0.000 1.122 38 M CB -1.128 31.524 32.600 0.087 0.000 1.365 38 M HN -0.335 7.935 8.290 0.108 0.085 0.411 39 D N 0.357 120.851 120.400 0.157 0.000 2.117 39 D HA -0.278 nan 4.640 nan 0.000 0.197 39 D C 2.372 178.792 176.300 0.200 0.000 0.987 39 D CA 3.549 57.639 54.000 0.149 0.000 0.829 39 D CB -0.415 40.465 40.800 0.132 0.000 0.961 39 D HN -0.174 8.284 8.370 0.146 0.000 0.460 40 F N 1.482 121.501 119.950 0.115 0.000 2.065 40 F HA -0.405 nan 4.527 nan 0.000 0.298 40 F C 1.441 177.356 175.800 0.191 0.000 1.112 40 F CA 3.602 61.695 58.000 0.155 0.000 1.212 40 F CB 0.216 39.297 39.000 0.134 0.000 0.975 40 F HN -0.255 8.258 8.300 0.370 0.009 0.476 41 L N -2.787 118.609 121.223 0.289 0.000 2.093 41 L HA -0.479 nan 4.340 nan 0.000 0.208 41 L C 1.955 178.972 176.870 0.244 0.000 1.085 41 L CA 2.786 57.795 54.840 0.282 0.000 0.755 41 L CB -0.521 41.724 42.059 0.310 0.000 0.904 41 L HN -0.285 8.199 8.230 0.424 0.000 0.435 42 R N -0.730 119.864 120.500 0.157 0.000 2.091 42 R HA -0.408 nan 4.340 nan 0.000 0.238 42 R C 1.569 177.901 176.300 0.053 0.000 1.136 42 R CA 3.448 59.614 56.100 0.110 0.000 0.959 42 R CB -0.273 30.074 30.300 0.078 0.000 0.856 42 R HN 0.208 8.574 8.270 0.159 0.000 0.437 43 N N -2.992 115.712 118.700 0.006 0.000 2.244 43 N HA -0.112 nan 4.740 nan 0.000 0.183 43 N C 1.564 176.991 175.510 -0.139 0.000 1.016 43 N CA 2.408 55.422 53.050 -0.060 0.000 0.866 43 N CB 0.382 38.836 38.487 -0.054 0.000 0.980 43 N HN -0.363 8.032 8.380 0.026 0.000 0.430 44 L N -2.330 118.779 121.223 -0.190 0.000 2.109 44 L HA -0.226 nan 4.340 nan 0.000 0.207 44 L C 0.268 176.810 176.870 -0.547 0.000 1.086 44 L CA 2.554 57.159 54.840 -0.392 0.000 0.760 44 L CB 0.625 42.357 42.059 -0.545 0.000 0.910 44 L HN -0.834 7.205 8.230 -0.142 0.106 0.437 58 L N -4.571 116.632 121.223 -0.034 0.000 2.279 58 L HA 0.530 nan 4.340 nan 0.000 0.262 58 L C -0.588 176.196 176.870 -0.145 0.000 1.019 58 L CA -2.099 52.652 54.840 -0.148 0.000 0.823 58 L CB 1.373 43.423 42.059 -0.016 0.000 1.358 58 L HN -0.731 7.526 8.230 0.046 0.000 0.432 59 L N -0.790 120.333 121.223 -0.167 0.000 2.349 59 L HA 0.072 nan 4.340 nan 0.000 0.275 59 L C 0.511 177.377 176.870 -0.007 0.000 1.115 59 L CA 0.463 55.251 54.840 -0.086 0.000 0.820 59 L CB 0.045 42.044 42.059 -0.100 0.000 1.135 59 L HN 0.312 8.463 8.230 -0.131 0.000 0.445 60 D N 1.768 122.181 120.400 0.023 0.000 2.144 60 D HA -0.210 nan 4.640 nan 0.000 0.200 60 D C -0.647 175.666 176.300 0.021 0.000 0.978 60 D CA 2.243 56.260 54.000 0.028 0.000 0.833 60 D CB 0.380 41.200 40.800 0.033 0.000 0.961 60 D HN 0.649 9.042 8.370 0.038 0.000 0.470 61 E N -4.556 115.655 120.200 0.019 0.000 2.390 61 E HA 0.205 nan 4.350 nan 0.000 0.277 61 E C -1.288 175.321 176.600 0.016 0.000 0.939 61 E CA -1.464 54.947 56.400 0.019 0.000 0.769 61 E CB 2.829 32.541 29.700 0.021 0.000 1.251 61 E HN -0.708 7.664 8.360 0.019 0.000 0.450 62 L N 2.308 123.544 121.223 0.021 0.000 2.437 62 L HA 0.033 nan 4.340 nan 0.000 0.243 62 L C -0.936 175.957 176.870 0.038 0.000 1.346 62 L CA -0.183 54.672 54.840 0.026 0.000 1.233 62 L CB -2.302 39.778 42.059 0.035 0.000 1.436 62 L HN 0.426 8.670 8.230 0.024 0.000 0.416 63 T N -5.237 109.340 114.554 0.038 0.000 2.841 63 T HA 0.341 nan 4.350 nan 0.000 0.296 63 T C -0.112 174.622 174.700 0.057 0.000 1.166 63 T CA -1.825 60.307 62.100 0.054 0.000 1.007 63 T CB 3.245 72.141 68.868 0.046 0.000 1.253 63 T HN -0.475 7.719 8.240 0.029 0.063 0.511 64 L N 1.371 122.648 121.223 0.090 0.000 2.079 64 L HA -0.297 nan 4.340 nan 0.000 0.210 64 L C 1.023 177.892 176.870 -0.002 0.000 1.081 64 L CA 3.473 58.334 54.840 0.035 0.000 0.752 64 L CB 0.017 42.096 42.059 0.034 0.000 0.896 64 L HN 0.453 8.766 8.230 0.139 0.000 0.433 65 E N -1.842 118.369 120.200 0.017 0.000 2.077 65 E HA -0.370 nan 4.350 nan 0.000 0.193 65 E C 2.515 179.119 176.600 0.008 0.000 0.989 65 E CA 3.556 59.957 56.400 0.001 0.000 0.800 65 E CB -1.244 28.463 29.700 0.011 0.000 0.746 65 E HN 0.118 8.479 8.360 0.041 0.024 0.452 66 G N -0.756 108.058 108.800 0.022 0.000 2.440 66 G HA2 -0.308 nan 3.960 nan 0.000 0.218 66 G HA3 -0.308 nan 3.960 nan 0.000 0.218 66 G C 1.429 176.363 174.900 0.057 0.000 1.154 66 G CA 2.114 47.234 45.100 0.033 0.000 0.767 66 G HN -0.092 8.118 8.290 0.026 0.095 0.552 67 V N 2.999 122.940 119.914 0.044 0.000 2.358 67 V HA -0.376 nan 4.120 nan 0.000 0.246 67 V C 2.068 178.209 176.094 0.077 0.000 1.047 67 V CA 3.557 65.906 62.300 0.081 0.000 1.035 67 V CB -1.007 30.839 31.823 0.038 0.000 0.658 67 V HN -0.190 7.915 8.190 0.026 0.100 0.452 68 A N -0.855 121.962 122.820 -0.005 0.000 1.902 68 A HA -0.356 nan 4.320 nan 0.000 0.217 68 A C 2.105 179.662 177.584 -0.045 0.000 1.181 68 A CA 3.383 55.378 52.037 -0.070 0.000 0.623 68 A CB -0.752 18.178 19.000 -0.117 0.000 0.818 68 A HN 0.041 8.099 8.150 -0.016 0.082 0.443 69 R N -2.327 118.175 120.500 0.003 0.000 2.096 69 R HA -0.323 nan 4.340 nan 0.000 0.235 69 R C 2.873 179.205 176.300 0.053 0.000 1.127 69 R CA 2.983 59.093 56.100 0.016 0.000 0.968 69 R CB -0.049 30.270 30.300 0.033 0.000 0.861 69 R HN -0.431 7.847 8.270 0.013 0.000 0.440 70 Y N 2.050 122.336 120.300 -0.023 0.000 2.181 70 Y HA -0.327 nan 4.550 nan 0.000 0.288 70 Y C 1.971 177.866 175.900 -0.009 0.000 1.146 70 Y CA 2.918 61.012 58.100 -0.009 0.000 1.164 70 Y CB -0.110 38.348 38.460 -0.003 0.000 0.982 70 Y HN -0.296 8.033 8.280 0.205 0.074 0.515 71 M N -2.225 117.306 119.600 -0.114 0.000 2.358 71 M HA -0.361 nan 4.480 nan 0.000 0.264 71 M C 0.973 177.181 176.300 -0.154 0.000 1.064 71 M CA 2.987 58.182 55.300 -0.174 0.000 1.093 71 M CB -0.156 32.400 32.600 -0.073 0.000 1.401 71 M HN 0.115 8.353 8.290 0.045 0.079 0.440 72 Q N -4.288 115.440 119.800 -0.121 0.000 2.360 72 Q HA 0.022 nan 4.340 nan 0.000 0.202 72 Q C -0.359 175.593 176.000 -0.080 0.000 0.915 72 Q CA -0.293 55.465 55.803 -0.076 0.000 0.943 72 Q CB 0.524 29.227 28.738 -0.058 0.000 1.064 72 Q HN -0.433 7.615 8.270 -0.102 0.161 0.511 73 S N -0.227 115.393 115.700 -0.133 0.000 2.614 73 S HA 0.041 nan 4.470 nan 0.000 0.265 73 S C 1.298 175.820 174.600 -0.130 0.000 1.303 73 S CA -0.872 57.263 58.200 -0.108 0.000 1.000 73 S CB 1.779 64.921 63.200 -0.096 0.000 0.935 73 S HN -0.378 7.622 8.310 -0.194 0.194 0.551 74 E N 1.690 121.844 120.200 -0.077 0.000 2.418 74 E HA -0.110 nan 4.350 nan 0.000 0.197 74 E C 0.820 177.372 176.600 -0.080 0.000 1.026 74 E CA 1.802 58.163 56.400 -0.065 0.000 0.862 74 E CB -1.079 28.602 29.700 -0.032 0.000 0.799 74 E HN 0.654 8.984 8.360 -0.050 0.000 0.518 75 R N -2.538 117.902 120.500 -0.100 0.000 2.189 75 R HA -0.048 nan 4.340 nan 0.000 0.218 75 R C 0.182 176.388 176.300 -0.156 0.000 1.074 75 R CA 1.102 57.161 56.100 -0.068 0.000 0.991 75 R CB 0.080 30.404 30.300 0.040 0.000 0.883 75 R HN -0.670 7.433 8.270 -0.119 0.096 0.457 76 C N -0.133 118.949 119.300 -0.365 0.000 2.158 76 C HA 0.123 nan 4.460 nan 0.000 0.350 76 C C -0.152 174.737 174.990 -0.169 0.000 1.064 76 C CA -0.879 57.904 59.018 -0.392 0.000 1.507 76 C CB -2.247 25.049 27.740 -0.741 0.000 1.934 76 C HN -0.465 7.501 8.230 -0.388 0.032 0.479 77 R N 4.677 125.125 120.500 -0.086 0.000 2.250 77 R HA 0.135 nan 4.340 nan 0.000 0.194 77 R C -0.405 175.874 176.300 -0.035 0.000 0.927 77 R CA 0.343 56.412 56.100 -0.052 0.000 1.052 77 R CB 1.660 31.937 30.300 -0.038 0.000 1.055 77 R HN 0.192 8.709 8.270 -0.065 -0.286 0.537 78 R N -0.147 120.338 120.500 -0.026 0.000 2.409 78 R HA 0.293 nan 4.340 nan 0.000 0.313 78 R C -1.601 174.691 176.300 -0.013 0.000 0.953 78 R CA -0.771 55.314 56.100 -0.026 0.000 0.849 78 R CB 2.243 32.522 30.300 -0.035 0.000 1.171 78 R HN -0.201 8.365 8.270 -0.019 -0.308 0.458 79 V N 5.434 125.342 119.914 -0.010 0.000 2.555 79 V HA 0.791 nan 4.120 nan 0.000 0.302 79 V C -1.474 174.613 176.094 -0.012 0.000 1.038 79 V CA -1.284 61.023 62.300 0.012 0.000 0.887 79 V CB 2.976 34.828 31.823 0.048 0.000 0.991 79 V HN 0.752 8.931 8.190 -0.019 0.000 0.434 80 I N 4.564 125.122 120.570 -0.019 0.000 2.465 80 I HA 0.619 nan 4.170 nan 0.000 0.291 80 I C -1.513 174.623 176.117 0.031 0.000 1.014 80 I CA -1.536 59.752 61.300 -0.020 0.000 1.093 80 I CB 3.337 41.241 38.000 -0.161 0.000 1.267 80 I HN 0.726 8.933 8.210 -0.005 0.000 0.431 81 C N 7.368 126.706 119.300 0.064 0.000 2.355 81 C HA 0.822 nan 4.460 nan 0.000 0.332 81 C C -1.226 173.781 174.990 0.029 0.000 1.255 81 C CA -1.532 57.510 59.018 0.039 0.000 1.792 81 C CB 1.006 28.776 27.740 0.050 0.000 2.300 81 C HN 0.616 8.895 8.230 0.082 0.000 0.515 82 L N 3.812 124.953 121.223 -0.136 0.000 2.343 82 L HA 0.799 nan 4.340 nan 0.000 0.278 82 L C -1.702 174.910 176.870 -0.430 0.000 0.996 82 L CA -0.830 53.729 54.840 -0.468 0.000 0.831 82 L CB 1.146 42.656 42.059 -0.915 0.000 1.232 82 L HN 0.883 9.026 8.230 -0.145 0.000 0.413 83 V N -1.018 118.790 119.914 -0.176 0.000 2.823 83 V HA 0.954 nan 4.120 nan 0.000 0.312 83 V C -1.730 174.496 176.094 0.220 0.000 1.072 83 V CA -3.441 58.860 62.300 0.002 0.000 0.937 83 V CB 3.452 35.286 31.823 0.019 0.000 1.013 83 V HN 0.920 9.109 8.190 -0.002 0.000 0.430 84 G N -0.241 108.672 108.800 0.187 0.000 3.211 84 G HA2 0.323 nan 3.960 nan 0.000 0.262 84 G HA3 0.323 nan 3.960 nan 0.000 0.262 84 G C -1.015 173.985 174.900 0.167 0.000 1.352 84 G CA -0.640 44.605 45.100 0.241 0.000 1.004 84 G HN 0.052 8.402 8.290 0.101 0.000 0.559 85 A N 0.288 123.211 122.820 0.172 0.000 2.032 85 A HA -0.154 nan 4.320 nan 0.000 0.221 85 A C 2.469 180.121 177.584 0.112 0.000 1.165 85 A CA 2.852 54.984 52.037 0.157 0.000 0.645 85 A CB -0.277 18.827 19.000 0.174 0.000 0.807 85 A HN 0.424 8.687 8.150 0.187 0.000 0.453 86 G N -2.291 106.566 108.800 0.095 0.000 2.498 86 G HA2 -0.210 nan 3.960 nan 0.000 0.219 86 G HA3 -0.210 nan 3.960 nan 0.000 0.219 86 G C 0.626 175.556 174.900 0.050 0.000 1.119 86 G CA 1.281 46.422 45.100 0.067 0.000 0.766 86 G HN -0.105 8.139 8.290 0.109 0.111 0.552 87 I N -6.764 113.828 120.570 0.036 0.000 3.428 87 I HA 0.041 nan 4.170 nan 0.000 0.286 87 I C -0.315 175.837 176.117 0.059 0.000 1.287 87 I CA 1.028 62.312 61.300 -0.028 0.000 1.396 87 I CB 0.035 37.927 38.000 -0.181 0.000 1.062 87 I HN -0.496 7.708 8.210 0.055 0.038 0.471 88 S N -1.837 113.942 115.700 0.131 0.000 2.540 88 S HA 0.213 nan 4.470 nan 0.000 0.222 88 S C 1.240 175.881 174.600 0.067 0.000 1.008 88 S CA 1.140 59.448 58.200 0.180 0.000 0.939 88 S CB 1.129 64.435 63.200 0.177 0.000 0.865 88 S HN -0.406 7.797 8.310 0.102 0.169 0.499 89 T N 0.615 115.198 114.554 0.048 0.000 2.759 89 T HA -0.241 nan 4.350 nan 0.000 0.269 89 T C 2.140 176.861 174.700 0.035 0.000 1.042 89 T CA 3.866 65.973 62.100 0.012 0.000 1.140 89 T CB -0.903 67.977 68.868 0.020 0.000 0.864 89 T HN -0.434 7.844 8.240 0.063 0.000 0.455 90 S N 2.492 118.238 115.700 0.076 0.000 2.515 90 S HA -0.122 nan 4.470 nan 0.000 0.231 90 S C 0.459 175.136 174.600 0.129 0.000 0.987 90 S CA 2.184 60.444 58.200 0.099 0.000 0.936 90 S CB -1.001 62.268 63.200 0.116 0.000 0.766 90 S HN 0.023 8.375 8.310 0.085 0.009 0.528 91 A N 0.539 123.437 122.820 0.129 0.000 2.123 91 A HA 0.071 nan 4.320 nan 0.000 0.214 91 A C 0.122 177.829 177.584 0.205 0.000 1.152 91 A CA 0.313 52.456 52.037 0.176 0.000 0.728 91 A CB 0.328 19.425 19.000 0.161 0.000 0.814 91 A HN -0.488 7.554 8.150 0.107 0.173 0.464 92 G N -3.713 105.132 108.800 0.075 0.000 2.184 92 G HA2 -0.196 nan 3.960 nan 0.000 0.206 92 G HA3 -0.196 nan 3.960 nan 0.000 0.206 92 G C -0.077 174.716 174.900 -0.179 0.000 0.995 92 G CA -0.348 44.814 45.100 0.104 0.000 0.651 92 G HN -0.592 7.547 8.290 0.027 0.167 0.511 93 I N 3.005 123.280 120.570 -0.492 0.000 2.668 93 I HA -0.036 nan 4.170 nan 0.000 0.285 93 I C -0.777 175.070 176.117 -0.450 0.000 1.168 93 I CA -2.265 58.628 61.300 -0.678 0.000 1.424 93 I CB -0.932 36.815 38.000 -0.423 0.000 1.377 93 I HN -0.625 7.387 8.210 -0.330 0.000 0.560 94 P HA 0.082 nan 4.420 nan 0.000 0.274 94 P C -1.786 175.101 177.300 -0.688 0.000 1.256 94 P CA -0.699 62.103 63.100 -0.496 0.000 0.795 94 P CB 0.973 32.435 31.700 -0.397 0.000 1.038 95 D N -0.724 119.460 120.400 -0.359 0.000 2.374 95 D HA -0.023 nan 4.640 nan 0.000 0.240 95 D C 1.206 177.410 176.300 -0.159 0.000 1.229 95 D CA -0.975 52.904 54.000 -0.202 0.000 0.895 95 D CB -0.302 40.462 40.800 -0.060 0.000 1.046 95 D HN 0.164 8.393 8.370 -0.235 0.000 0.498 96 F N 5.009 125.023 119.950 0.106 0.000 2.546 96 F HA -0.298 nan 4.527 nan 0.000 0.298 96 F C 1.505 177.448 175.800 0.239 0.000 1.120 96 F CA 2.169 60.284 58.000 0.193 0.000 1.456 96 F CB -0.096 39.029 39.000 0.208 0.000 1.088 96 F HN -0.003 8.233 8.300 -0.106 0.000 0.572 97 R N -1.560 119.107 120.500 0.278 0.000 2.189 97 R HA -0.220 nan 4.340 nan 0.000 0.218 97 R C 0.035 176.436 176.300 0.168 0.000 1.074 97 R CA 1.402 57.617 56.100 0.192 0.000 0.991 97 R CB 0.120 30.497 30.300 0.128 0.000 0.883 97 R HN -0.250 8.373 8.270 0.213 -0.225 0.457 98 S N -0.614 115.187 115.700 0.168 0.000 2.475 98 S HA 0.297 nan 4.470 nan 0.000 0.281 98 S C -0.724 174.006 174.600 0.216 0.000 1.198 98 S CA -2.816 55.467 58.200 0.139 0.000 1.063 98 S CB 0.738 63.983 63.200 0.075 0.000 0.972 98 S HN -0.554 7.811 8.310 0.153 0.037 0.486 99 P HA 0.028 nan 4.420 nan 0.000 0.241 99 P C 0.145 177.533 177.300 0.147 0.000 1.191 99 P CA 0.681 63.931 63.100 0.250 0.000 0.771 99 P CB 0.041 31.831 31.700 0.150 0.000 0.929 100 S N -0.605 115.151 115.700 0.093 0.000 2.389 100 S HA -0.224 nan 4.470 nan 0.000 0.229 100 S C 0.771 175.389 174.600 0.030 0.000 1.048 100 S CA 2.048 60.278 58.200 0.050 0.000 1.117 100 S CB -0.172 63.049 63.200 0.035 0.000 1.020 100 S HN -0.125 8.171 8.310 0.094 0.070 0.430 101 T N 0.959 115.519 114.554 0.010 0.000 2.724 101 T HA -0.032 nan 4.350 nan 0.000 0.324 101 T C 0.893 175.571 174.700 -0.037 0.000 1.071 101 T CA 0.209 62.294 62.100 -0.025 0.000 1.061 101 T CB 0.770 69.601 68.868 -0.062 0.000 0.990 101 T HN 0.101 8.348 8.240 0.012 0.000 0.543 102 G N 0.977 109.748 108.800 -0.048 0.000 3.327 102 G HA2 0.166 nan 3.960 nan 0.000 0.240 102 G HA3 0.166 nan 3.960 nan 0.000 0.240 102 G C 1.179 176.018 174.900 -0.101 0.000 1.222 102 G CA 0.075 45.147 45.100 -0.046 0.000 0.871 102 G HN 0.328 8.597 8.290 -0.035 0.000 0.525 103 L N -0.198 120.892 121.223 -0.221 0.000 2.012 103 L HA -0.299 nan 4.340 nan 0.000 0.210 103 L C 0.833 177.448 176.870 -0.424 0.000 1.073 103 L CA 2.665 57.259 54.840 -0.410 0.000 0.748 103 L CB 0.155 41.771 42.059 -0.738 0.000 0.891 103 L HN -0.243 7.771 8.230 -0.251 0.065 0.431 104 Y N -7.405 112.926 120.300 0.051 0.000 2.458 104 Y HA 0.034 nan 4.550 nan 0.000 0.256 104 Y C 0.259 176.173 175.900 0.023 0.000 1.159 104 Y CA -0.989 57.130 58.100 0.032 0.000 1.261 104 Y CB -0.116 38.358 38.460 0.023 0.000 1.119 104 Y HN -0.220 7.885 8.280 -0.292 0.000 0.524 105 D N 1.123 121.581 120.400 0.097 0.000 2.116 105 D HA -0.295 nan 4.640 nan 0.000 0.193 105 D C 1.635 177.973 176.300 0.063 0.000 0.998 105 D CA 3.877 57.914 54.000 0.063 0.000 0.836 105 D CB -0.392 40.423 40.800 0.025 0.000 0.951 105 D HN -0.604 7.612 8.370 0.028 0.170 0.449 106 N N -2.508 116.235 118.700 0.073 0.000 2.453 106 N HA -0.178 nan 4.740 nan 0.000 0.183 106 N C 0.766 176.399 175.510 0.205 0.000 1.041 106 N CA 1.844 54.956 53.050 0.103 0.000 0.900 106 N CB -0.027 38.522 38.487 0.102 0.000 0.961 106 N HN 0.375 8.772 8.380 0.062 0.020 0.443 107 L N -1.910 119.437 121.223 0.206 0.000 2.249 107 L HA -0.002 nan 4.340 nan 0.000 0.207 107 L C 0.964 177.936 176.870 0.170 0.000 1.090 107 L CA 1.529 56.538 54.840 0.283 0.000 0.802 107 L CB 0.500 42.664 42.059 0.176 0.000 0.947 107 L HN -0.442 7.724 8.230 0.168 0.166 0.453 108 E N 0.049 120.276 120.200 0.045 0.000 3.057 108 E HA -0.207 nan 4.350 nan 0.000 0.314 108 E C -0.650 175.850 176.600 -0.167 0.000 1.433 108 E CA 1.766 58.116 56.400 -0.083 0.000 1.546 108 E CB -2.159 27.509 29.700 -0.053 0.000 1.224 108 E HN -0.416 7.992 8.360 0.079 0.000 0.483 109 K N -3.254 117.035 120.400 -0.185 0.000 2.552 109 K HA 0.086 nan 4.320 nan 0.000 0.196 109 K C 1.199 177.665 176.600 -0.223 0.000 1.785 109 K CA 0.534 56.674 56.287 -0.246 0.000 1.076 109 K CB 1.806 34.128 32.500 -0.297 0.000 1.559 109 K HN 0.526 8.657 8.250 -0.066 0.079 0.591 110 Y N -0.623 119.673 120.300 -0.008 0.000 2.478 110 Y HA -0.038 nan 4.550 nan 0.000 0.261 110 Y C -0.079 175.908 175.900 0.143 0.000 1.127 110 Y CA 0.738 58.896 58.100 0.097 0.000 1.288 110 Y CB 0.679 39.187 38.460 0.080 0.000 1.084 110 Y HN 0.110 8.476 8.280 0.143 0.000 0.530 111 H N -3.071 116.061 119.070 0.104 0.000 2.673 111 H HA -0.365 nan 4.556 nan 0.000 0.318 111 H C -0.648 174.674 175.328 -0.010 0.000 0.998 111 H CA 0.539 56.605 56.048 0.030 0.000 1.045 111 H CB -2.311 27.460 29.762 0.015 0.000 1.623 111 H HN -0.134 7.996 8.280 -0.174 0.045 0.359 112 L N 2.723 123.929 121.223 -0.028 0.000 2.416 112 L HA 0.058 nan 4.340 nan 0.000 0.272 112 L C 0.272 177.012 176.870 -0.216 0.000 1.161 112 L CA -0.806 53.897 54.840 -0.228 0.000 0.845 112 L CB -0.690 41.144 42.059 -0.374 0.000 1.119 112 L HN -0.013 8.181 8.230 -0.059 0.000 0.464 113 P HA -0.129 nan 4.420 nan 0.000 0.220 113 P C -1.651 175.663 177.300 0.023 0.000 1.148 113 P CA 1.724 64.782 63.100 -0.071 0.000 0.803 113 P CB 0.343 32.060 31.700 0.029 0.000 0.782 114 Y N -7.907 112.260 120.300 -0.222 0.000 2.604 114 Y HA 0.399 nan 4.550 nan 0.000 0.331 114 Y C -2.337 173.416 175.900 -0.245 0.000 1.158 114 Y CA -3.440 54.542 58.100 -0.197 0.000 1.056 114 Y CB -0.816 37.535 38.460 -0.182 0.000 1.330 114 Y HN -0.610 7.244 8.280 -0.654 0.034 0.457 115 P HA -0.307 nan 4.420 nan 0.000 0.216 115 P C 1.057 178.190 177.300 -0.278 0.000 1.154 115 P CA 2.356 65.329 63.100 -0.211 0.000 0.865 115 P CB 0.272 31.902 31.700 -0.116 0.000 0.789 116 E N -3.117 117.004 120.200 -0.132 0.000 2.409 116 E HA -0.169 nan 4.350 nan 0.000 0.198 116 E C 1.853 178.248 176.600 -0.342 0.000 1.024 116 E CA 1.998 58.331 56.400 -0.113 0.000 0.861 116 E CB -1.218 28.371 29.700 -0.185 0.000 0.788 116 E HN 0.536 8.915 8.360 0.070 0.023 0.521 117 A N 0.415 122.642 122.820 -0.988 0.000 1.978 117 A HA -0.217 nan 4.320 nan 0.000 0.220 117 A C 1.814 179.009 177.584 -0.648 0.000 1.170 117 A CA 2.834 54.176 52.037 -1.158 0.000 0.636 117 A CB -0.749 17.104 19.000 -1.911 0.000 0.810 117 A HN -0.168 7.073 8.150 -1.251 0.158 0.448 118 I N -2.745 117.448 120.570 -0.628 0.000 2.756 118 I HA -0.339 nan 4.170 nan 0.000 0.262 118 I C 0.069 175.825 176.117 -0.602 0.000 1.225 118 I CA 2.121 63.118 61.300 -0.504 0.000 1.472 118 I CB 0.355 37.987 38.000 -0.613 0.000 1.094 118 I HN -0.670 7.108 8.210 -0.677 0.025 0.454 119 F N -2.791 116.890 119.950 -0.448 0.000 2.791 119 F HA 0.292 nan 4.527 nan 0.000 0.308 119 F C -1.854 173.498 175.800 -0.747 0.000 1.138 119 F CA -1.825 55.528 58.000 -1.078 0.000 1.294 119 F CB 1.000 39.656 39.000 -0.574 0.000 0.975 119 F HN -0.397 7.510 8.300 -0.381 0.164 0.512 120 E N 0.813 120.932 120.200 -0.134 0.000 2.171 120 E HA 0.387 nan 4.350 nan 0.000 0.271 120 E C -0.552 176.269 176.600 0.369 0.000 0.916 120 E CA -1.953 54.581 56.400 0.223 0.000 0.774 120 E CB 2.505 32.352 29.700 0.244 0.000 1.128 120 E HN -0.344 7.746 8.360 -0.165 0.172 0.403 121 I N 7.991 128.835 120.570 0.456 0.000 2.226 121 I HA -0.362 nan 4.170 nan 0.000 0.245 121 I C 0.714 177.063 176.117 0.385 0.000 1.100 121 I CA 1.815 63.398 61.300 0.471 0.000 1.374 121 I CB 0.458 38.638 38.000 0.299 0.000 1.057 121 I HN 0.387 8.842 8.210 0.409 0.000 0.413 122 S N 0.324 116.207 115.700 0.306 0.000 2.402 122 S HA -0.371 nan 4.470 nan 0.000 0.229 122 S C 2.127 176.880 174.600 0.253 0.000 1.021 122 S CA 2.810 61.155 58.200 0.242 0.000 0.974 122 S CB -0.154 63.166 63.200 0.200 0.000 0.800 122 S HN -0.439 8.440 8.310 0.294 -0.393 0.484 123 Y N 3.398 123.829 120.300 0.217 0.000 2.200 123 Y HA -0.387 nan 4.550 nan 0.000 0.290 123 Y C 1.159 177.207 175.900 0.247 0.000 1.137 123 Y CA 3.475 61.696 58.100 0.202 0.000 1.163 123 Y CB 0.310 38.820 38.460 0.082 0.000 0.988 123 Y HN -0.357 8.422 8.280 0.438 -0.237 0.518 124 F N -0.235 119.864 119.950 0.248 0.000 2.126 124 F HA -0.511 nan 4.527 nan 0.000 0.299 124 F C 0.638 176.490 175.800 0.085 0.000 1.096 124 F CA 3.555 61.676 58.000 0.200 0.000 1.255 124 F CB 0.170 39.355 39.000 0.310 0.000 0.997 124 F HN -0.219 8.439 8.300 0.597 0.000 0.479 125 K N -3.566 116.869 120.400 0.057 0.000 2.209 125 K HA -0.246 nan 4.320 nan 0.000 0.204 125 K C 1.403 177.879 176.600 -0.207 0.000 1.048 125 K CA 2.020 58.255 56.287 -0.087 0.000 0.940 125 K CB -0.084 32.455 32.500 0.065 0.000 0.729 125 K HN -0.431 7.984 8.250 0.275 0.000 0.451 126 K N -3.445 116.808 120.400 -0.245 0.000 2.276 126 K HA 0.011 nan 4.320 nan 0.000 0.198 126 K C 0.499 176.627 176.600 -0.787 0.000 1.052 126 K CA 0.711 56.731 56.287 -0.444 0.000 0.984 126 K CB 1.189 33.459 32.500 -0.383 0.000 0.836 126 K HN -0.663 7.336 8.250 -0.173 0.147 0.490 127 H N -1.512 117.311 119.070 -0.412 0.000 2.538 127 H HA 0.381 nan 4.556 nan 0.000 0.239 127 H C -1.789 173.414 175.328 -0.208 0.000 1.401 127 H CA -2.753 53.102 56.048 -0.322 0.000 1.499 127 H CB 0.064 29.541 29.762 -0.474 0.000 1.624 127 H HN -0.055 7.913 8.280 -0.375 0.087 0.524 128 P HA -0.138 nan 4.420 nan 0.000 0.225 128 P C 0.803 178.236 177.300 0.221 0.000 1.156 128 P CA 1.651 64.646 63.100 -0.175 0.000 0.787 128 P CB 0.717 32.197 31.700 -0.366 0.000 0.802 129 E N 0.548 120.847 120.200 0.165 0.000 2.065 129 E HA -0.273 nan 4.350 nan 0.000 0.201 129 E C -0.442 176.049 176.600 -0.182 0.000 1.016 129 E CA 5.242 61.716 56.400 0.123 0.000 0.818 129 E CB -2.781 27.037 29.700 0.196 0.000 0.749 129 E HN 0.579 8.943 8.360 0.107 0.060 0.453 130 P HA -0.240 nan 4.420 nan 0.000 0.215 130 P C 1.292 178.492 177.300 -0.167 0.000 1.157 130 P CA 2.847 65.567 63.100 -0.633 0.000 0.874 130 P CB -0.271 31.208 31.700 -0.368 0.000 0.790 131 F N -1.193 118.717 119.950 -0.067 0.000 2.095 131 F HA -0.319 nan 4.527 nan 0.000 0.298 131 F C 1.280 177.099 175.800 0.031 0.000 1.104 131 F CA 3.091 61.089 58.000 -0.004 0.000 1.232 131 F CB -0.071 39.006 39.000 0.128 0.000 0.987 131 F HN -0.820 7.634 8.300 0.256 0.000 0.475 132 F N -2.044 117.995 119.950 0.149 0.000 2.293 132 F HA -0.504 nan 4.527 nan 0.000 0.300 132 F C 1.863 177.621 175.800 -0.070 0.000 1.086 132 F CA 3.457 61.479 58.000 0.036 0.000 1.375 132 F CB -0.401 38.706 39.000 0.177 0.000 1.045 132 F HN -0.384 8.037 8.300 0.202 0.000 0.516 133 A N -0.174 122.686 122.820 0.066 0.000 1.898 133 A HA -0.247 nan 4.320 nan 0.000 0.216 133 A C 1.633 179.202 177.584 -0.025 0.000 1.181 133 A CA 2.881 54.937 52.037 0.031 0.000 0.620 133 A CB -0.721 18.311 19.000 0.054 0.000 0.819 133 A HN 0.074 8.124 8.150 0.027 0.116 0.442 134 L N -1.494 119.680 121.223 -0.082 0.000 2.056 134 L HA -0.265 nan 4.340 nan 0.000 0.207 134 L C 2.204 179.014 176.870 -0.101 0.000 1.078 134 L CA 2.405 57.203 54.840 -0.070 0.000 0.749 134 L CB -0.380 41.641 42.059 -0.063 0.000 0.901 134 L HN -0.396 7.682 8.230 -0.121 0.079 0.433 135 A N -1.031 121.653 122.820 -0.227 0.000 2.024 135 A HA -0.386 nan 4.320 nan 0.000 0.220 135 A C 1.470 179.094 177.584 0.068 0.000 1.164 135 A CA 3.024 54.990 52.037 -0.119 0.000 0.643 135 A CB -1.097 17.877 19.000 -0.044 0.000 0.806 135 A HN 0.642 8.395 8.150 -0.361 0.180 0.451 136 K N -1.848 118.556 120.400 0.007 0.000 2.152 136 K HA -0.288 nan 4.320 nan 0.000 0.206 136 K C 1.583 178.118 176.600 -0.109 0.000 1.048 136 K CA 2.975 59.198 56.287 -0.107 0.000 0.933 136 K CB -0.034 32.346 32.500 -0.200 0.000 0.721 136 K HN -0.464 7.639 8.250 -0.018 0.137 0.447 137 E N -2.765 117.404 120.200 -0.052 0.000 2.170 137 E HA -0.150 nan 4.350 nan 0.000 0.191 137 E C 1.617 178.259 176.600 0.070 0.000 0.981 137 E CA 1.793 58.192 56.400 -0.001 0.000 0.830 137 E CB 0.364 30.068 29.700 0.008 0.000 0.775 137 E HN -0.393 7.796 8.360 -0.047 0.142 0.470 138 L N -3.048 118.168 121.223 -0.011 0.000 2.375 138 L HA -0.101 nan 4.340 nan 0.000 0.215 138 L C 0.913 177.590 176.870 -0.322 0.000 1.108 138 L CA 0.800 55.578 54.840 -0.103 0.000 0.830 138 L CB 0.753 42.710 42.059 -0.170 0.000 0.959 138 L HN -0.746 7.341 8.230 -0.047 0.116 0.457 139 Y N 0.599 120.631 120.300 -0.445 0.000 2.702 139 Y HA -0.162 nan 4.550 nan 0.000 0.336 139 Y C -1.024 174.808 175.900 -0.114 0.000 1.235 139 Y CA -0.123 57.750 58.100 -0.378 0.000 1.492 139 Y CB -0.593 37.792 38.460 -0.125 0.000 1.308 139 Y HN -0.239 8.016 8.280 -0.042 0.000 0.589 140 P HA -0.156 nan 4.420 nan 0.000 0.270 140 P C -0.986 176.231 177.300 -0.137 0.000 1.223 140 P CA 0.089 63.170 63.100 -0.032 0.000 0.785 140 P CB 0.561 32.208 31.700 -0.088 0.000 0.923 141 G N -1.675 106.980 108.800 -0.242 0.000 3.110 141 G HA2 -0.205 nan 3.960 nan 0.000 0.205 141 G HA3 -0.205 nan 3.960 nan 0.000 0.205 141 G C -0.116 174.808 174.900 0.041 0.000 1.019 141 G CA 0.569 45.504 45.100 -0.274 0.000 0.826 141 G HN 0.349 8.550 8.290 -0.149 0.000 0.481 142 Q N -0.547 119.220 119.800 -0.055 0.000 2.319 142 Q HA -0.068 nan 4.340 nan 0.000 0.209 142 Q C -1.076 174.550 176.000 -0.624 0.000 0.884 142 Q CA 0.743 56.330 55.803 -0.359 0.000 0.938 142 Q CB 0.862 29.241 28.738 -0.599 0.000 1.098 142 Q HN 0.166 8.430 8.270 -0.010 0.000 0.517 143 F N -2.199 117.878 119.950 0.212 0.000 2.588 143 F HA 0.199 nan 4.527 nan 0.000 0.314 143 F C -0.986 174.952 175.800 0.230 0.000 1.069 143 F CA -1.354 56.746 58.000 0.167 0.000 0.931 143 F CB 3.113 42.183 39.000 0.116 0.000 1.260 143 F HN -0.671 7.767 8.300 0.230 0.000 0.465 144 K N 1.875 122.443 120.400 0.280 0.000 2.208 144 K HA 0.374 nan 4.320 nan 0.000 0.247 144 K C -2.362 174.351 176.600 0.189 0.000 0.953 144 K CA -2.658 53.722 56.287 0.156 0.000 0.837 144 K CB 0.673 33.027 32.500 -0.243 0.000 1.131 144 K HN 0.202 8.610 8.250 0.264 0.000 0.431 145 P HA -0.068 nan 4.420 nan 0.000 0.270 145 P C -1.410 176.084 177.300 0.323 0.000 1.223 145 P CA 0.018 63.078 63.100 -0.067 0.000 0.785 145 P CB 0.633 32.093 31.700 -0.400 0.000 0.923 146 T N -5.332 109.478 114.554 0.427 0.000 2.884 146 T HA 0.409 nan 4.350 nan 0.000 0.277 146 T C 1.700 176.648 174.700 0.414 0.000 0.976 146 T CA -2.824 59.550 62.100 0.455 0.000 0.956 146 T CB 3.015 72.107 68.868 0.373 0.000 1.113 146 T HN -0.189 8.487 8.240 0.727 0.000 0.554 147 I N 0.016 120.782 120.570 0.327 0.000 2.194 147 I HA -0.461 nan 4.170 nan 0.000 0.246 147 I C 1.114 177.378 176.117 0.245 0.000 1.093 147 I CA 3.986 65.454 61.300 0.281 0.000 1.355 147 I CB -0.174 37.926 38.000 0.166 0.000 1.046 147 I HN 0.379 8.809 8.210 0.279 -0.053 0.413 148 C N -0.290 119.089 119.300 0.130 0.000 2.413 148 C HA -0.511 nan 4.460 nan 0.000 0.276 148 C C 2.189 177.196 174.990 0.028 0.000 1.248 148 C CA 4.399 63.433 59.018 0.026 0.000 1.742 148 C CB -1.774 25.900 27.740 -0.110 0.000 2.017 148 C HN -0.292 8.263 8.230 0.124 -0.250 0.481 149 H N -0.291 118.799 119.070 0.033 0.000 2.321 149 H HA -0.349 nan 4.556 nan 0.000 0.300 149 H C 2.510 177.762 175.328 -0.126 0.000 1.087 149 H CA 4.611 60.606 56.048 -0.089 0.000 1.319 149 H CB -0.167 29.449 29.762 -0.244 0.000 1.379 149 H HN -0.656 7.577 8.280 0.063 0.085 0.501 150 Y N -1.744 118.700 120.300 0.241 0.000 2.421 150 Y HA -0.375 nan 4.550 nan 0.000 0.292 150 Y C 1.848 177.809 175.900 0.102 0.000 1.136 150 Y CA 2.860 61.039 58.100 0.133 0.000 1.255 150 Y CB -0.907 37.603 38.460 0.083 0.000 0.991 150 Y HN -0.214 8.122 8.280 0.093 0.000 0.552 151 F N 1.531 121.570 119.950 0.148 0.000 2.146 151 F HA -0.472 nan 4.527 nan 0.000 0.298 151 F C 1.215 177.063 175.800 0.079 0.000 1.096 151 F CA 4.096 62.167 58.000 0.119 0.000 1.275 151 F CB 0.358 39.413 39.000 0.093 0.000 1.008 151 F HN -0.097 8.303 8.300 0.389 0.134 0.480 152 M N -1.857 117.837 119.600 0.155 0.000 2.229 152 M HA -0.457 nan 4.480 nan 0.000 0.264 152 M C 1.930 178.198 176.300 -0.053 0.000 1.063 152 M CA 3.803 59.128 55.300 0.041 0.000 1.114 152 M CB -0.361 32.287 32.600 0.079 0.000 1.387 152 M HN -0.507 7.840 8.290 0.236 0.084 0.420 153 R N 0.187 120.675 120.500 -0.019 0.000 2.096 153 R HA -0.219 nan 4.340 nan 0.000 0.235 153 R C 2.038 178.258 176.300 -0.133 0.000 1.127 153 R CA 2.482 58.564 56.100 -0.031 0.000 0.968 153 R CB -1.112 29.239 30.300 0.085 0.000 0.861 153 R HN -0.429 7.733 8.270 0.037 0.130 0.440 154 L N -1.088 119.998 121.223 -0.228 0.000 2.056 154 L HA -0.347 nan 4.340 nan 0.000 0.207 154 L C 2.053 178.629 176.870 -0.489 0.000 1.078 154 L CA 3.122 57.703 54.840 -0.431 0.000 0.749 154 L CB -0.319 41.362 42.059 -0.629 0.000 0.901 154 L HN -0.229 7.799 8.230 -0.179 0.095 0.433 155 L N -2.305 118.662 121.223 -0.427 0.000 2.079 155 L HA -0.543 nan 4.340 nan 0.000 0.210 155 L C 1.830 178.586 176.870 -0.190 0.000 1.081 155 L CA 3.392 58.069 54.840 -0.272 0.000 0.752 155 L CB -0.870 41.103 42.059 -0.142 0.000 0.896 155 L HN -0.182 7.716 8.230 -0.431 0.074 0.433 156 K N -0.563 119.739 120.400 -0.162 0.000 1.985 156 K HA -0.408 nan 4.320 nan 0.000 0.210 156 K C 2.577 179.091 176.600 -0.143 0.000 1.047 156 K CA 3.569 59.782 56.287 -0.123 0.000 0.932 156 K CB -0.345 32.096 32.500 -0.098 0.000 0.716 156 K HN -0.253 7.797 8.250 -0.167 0.100 0.439 157 D N 0.391 120.686 120.400 -0.176 0.000 2.158 157 D HA -0.220 nan 4.640 nan 0.000 0.197 157 D C 2.049 178.235 176.300 -0.191 0.000 0.995 157 D CA 2.790 56.683 54.000 -0.178 0.000 0.846 157 D CB -0.316 40.360 40.800 -0.207 0.000 0.941 157 D HN -0.090 8.168 8.370 -0.187 0.000 0.456 158 K N -3.705 116.548 120.400 -0.244 0.000 2.487 158 K HA 0.030 nan 4.320 nan 0.000 0.192 158 K C 0.659 177.182 176.600 -0.128 0.000 1.027 158 K CA -0.117 56.042 56.287 -0.215 0.000 1.054 158 K CB 0.136 32.448 32.500 -0.313 0.000 0.824 158 K HN -0.303 7.744 8.250 -0.280 0.034 0.510 159 G N -1.455 107.278 108.800 -0.112 0.000 2.153 159 G HA2 -0.353 nan 3.960 nan 0.000 0.252 159 G HA3 -0.353 nan 3.960 nan 0.000 0.252 159 G C 0.226 175.089 174.900 -0.061 0.000 0.994 159 G CA 1.297 46.351 45.100 -0.078 0.000 0.698 159 G HN 0.052 8.070 8.290 -0.130 0.193 0.521 160 L N -2.806 118.379 121.223 -0.063 0.000 2.408 160 L HA 0.232 nan 4.340 nan 0.000 0.215 160 L C -0.284 176.567 176.870 -0.031 0.000 1.081 160 L CA 0.416 55.237 54.840 -0.033 0.000 0.840 160 L CB 0.449 42.511 42.059 0.004 0.000 1.002 160 L HN -0.038 8.103 8.230 -0.090 0.035 0.468 161 L N -0.419 120.776 121.223 -0.047 0.000 2.385 161 L HA -0.019 nan 4.340 nan 0.000 0.281 161 L C 0.033 176.877 176.870 -0.044 0.000 1.106 161 L CA 0.595 55.412 54.840 -0.038 0.000 0.856 161 L CB 0.404 42.435 42.059 -0.047 0.000 1.186 161 L HN -0.750 7.440 8.230 -0.066 0.000 0.453 162 L N 7.288 128.486 121.223 -0.042 0.000 2.102 162 L HA 0.115 nan 4.340 nan 0.000 0.202 162 L C -1.127 175.709 176.870 -0.058 0.000 1.076 162 L CA 1.358 56.165 54.840 -0.054 0.000 0.761 162 L CB 1.096 43.112 42.059 -0.072 0.000 0.921 162 L HN 0.845 8.947 8.230 -0.035 0.107 0.444 163 R N -6.600 113.874 120.500 -0.044 0.000 2.664 163 R HA 0.220 nan 4.340 nan 0.000 0.260 163 R C -2.756 173.538 176.300 -0.010 0.000 1.062 163 R CA -0.836 55.226 56.100 -0.064 0.000 0.902 163 R CB 3.366 33.620 30.300 -0.077 0.000 1.258 163 R HN -0.806 7.446 8.270 -0.030 0.000 0.465 164 C N 4.952 124.208 119.300 -0.072 0.000 2.301 164 C HA 0.787 nan 4.460 nan 0.000 0.323 164 C C -1.666 173.285 174.990 -0.064 0.000 1.265 164 C CA -2.770 56.249 59.018 0.002 0.000 1.503 164 C CB 0.693 28.432 27.740 -0.001 0.000 2.195 164 C HN 0.822 8.862 8.230 -0.147 0.101 0.477 165 Y N 7.903 128.221 120.300 0.031 0.000 2.341 165 Y HA 0.356 nan 4.550 nan 0.000 0.340 165 Y C -1.523 174.491 175.900 0.190 0.000 0.997 165 Y CA -0.946 57.219 58.100 0.108 0.000 1.149 165 Y CB 0.936 39.558 38.460 0.270 0.000 1.171 165 Y HN 1.154 9.568 8.280 0.394 0.102 0.494 166 T N 4.867 119.559 114.554 0.230 0.000 2.863 166 T HA 0.528 nan 4.350 nan 0.000 0.285 166 T C -0.372 174.447 174.700 0.198 0.000 1.009 166 T CA -2.206 60.046 62.100 0.252 0.000 0.989 166 T CB 2.295 71.249 68.868 0.145 0.000 1.004 166 T HN 0.739 9.018 8.240 0.064 0.000 0.455 167 Q N 4.073 124.022 119.800 0.248 0.000 2.319 167 Q HA 0.194 nan 4.340 nan 0.000 0.202 167 Q C 0.327 176.449 176.000 0.203 0.000 0.896 167 Q CA -0.134 55.753 55.803 0.140 0.000 0.942 167 Q CB 0.764 29.587 28.738 0.141 0.000 1.083 167 Q HN 0.199 8.669 8.270 0.333 0.000 0.510 168 N N 1.370 120.180 118.700 0.183 0.000 2.493 168 N HA 0.029 nan 4.740 nan 0.000 0.275 168 N C -0.236 175.357 175.510 0.138 0.000 1.186 168 N CA 0.463 53.615 53.050 0.170 0.000 0.978 168 N CB 1.063 39.668 38.487 0.196 0.000 1.184 168 N HN -0.415 8.027 8.380 0.189 0.052 0.487 169 I N -5.221 115.425 120.570 0.127 0.000 3.326 169 I HA 0.302 nan 4.170 nan 0.000 0.336 169 I C -0.822 175.448 176.117 0.254 0.000 1.543 169 I CA -0.618 60.766 61.300 0.140 0.000 1.013 169 I CB -0.190 37.835 38.000 0.042 0.000 1.468 169 I HN 0.048 8.335 8.210 0.129 0.000 0.515 170 D N -0.537 119.984 120.400 0.202 0.000 2.349 170 D HA -0.072 nan 4.640 nan 0.000 0.214 170 D C 0.416 176.810 176.300 0.157 0.000 1.063 170 D CA -0.805 53.305 54.000 0.182 0.000 0.847 170 D CB -0.600 40.280 40.800 0.133 0.000 0.933 170 D HN -0.216 8.198 8.370 0.180 0.065 0.513 171 T N -2.503 112.148 114.554 0.161 0.000 6.157 171 T HA -0.334 nan 4.350 nan 0.000 0.281 171 T C 0.992 175.738 174.700 0.076 0.000 2.039 171 T CA 1.627 63.809 62.100 0.137 0.000 3.312 171 T CB -1.834 67.129 68.868 0.158 0.000 1.589 171 T HN 0.065 8.352 8.240 0.175 0.058 1.129 172 L N -0.969 120.261 121.223 0.012 0.000 2.201 172 L HA -0.404 nan 4.340 nan 0.000 0.212 172 L C 1.255 178.024 176.870 -0.168 0.000 1.105 172 L CA 3.435 58.165 54.840 -0.183 0.000 0.775 172 L CB -0.671 41.042 42.059 -0.577 0.000 0.913 172 L HN -0.063 8.468 8.230 0.048 -0.272 0.440 173 E N -1.205 119.017 120.200 0.036 0.000 2.047 173 E HA -0.360 nan 4.350 nan 0.000 0.191 173 E C 2.329 178.954 176.600 0.042 0.000 0.987 173 E CA 3.839 60.304 56.400 0.109 0.000 0.799 173 E CB -1.099 28.676 29.700 0.125 0.000 0.752 173 E HN 0.229 8.612 8.360 0.081 0.025 0.449 174 R N -0.984 119.545 120.500 0.048 0.000 2.092 174 R HA -0.211 nan 4.340 nan 0.000 0.231 174 R C 3.159 179.573 176.300 0.191 0.000 1.119 174 R CA 3.021 59.151 56.100 0.050 0.000 0.970 174 R CB -0.319 29.974 30.300 -0.012 0.000 0.864 174 R HN 0.002 8.306 8.270 0.057 0.000 0.440 175 I N -0.350 120.348 120.570 0.214 0.000 2.394 175 I HA -0.366 nan 4.170 nan 0.000 0.251 175 I C 0.899 177.193 176.117 0.296 0.000 1.136 175 I CA 2.998 64.522 61.300 0.374 0.000 1.425 175 I CB -0.111 38.067 38.000 0.297 0.000 1.079 175 I HN -0.240 7.964 8.210 0.124 0.081 0.425 176 A N -3.538 119.328 122.820 0.077 0.000 2.168 176 A HA -0.097 nan 4.320 nan 0.000 0.215 176 A C -0.143 177.486 177.584 0.075 0.000 1.152 176 A CA 1.189 53.208 52.037 -0.029 0.000 0.716 176 A CB 0.129 18.936 19.000 -0.323 0.000 0.794 176 A HN -0.174 7.868 8.150 0.020 0.120 0.465 177 G N -4.542 104.271 108.800 0.021 0.000 2.211 177 G HA2 -0.260 nan 3.960 nan 0.000 0.201 177 G HA3 -0.260 nan 3.960 nan 0.000 0.201 177 G C -0.510 174.334 174.900 -0.093 0.000 0.997 177 G CA -0.465 44.594 45.100 -0.068 0.000 0.652 177 G HN -0.457 7.665 8.290 0.039 0.191 0.500 178 L N 1.690 122.880 121.223 -0.056 0.000 2.416 178 L HA -0.159 nan 4.340 nan 0.000 0.272 178 L C -0.783 176.036 176.870 -0.085 0.000 1.161 178 L CA 0.990 55.794 54.840 -0.059 0.000 0.845 178 L CB 0.140 42.183 42.059 -0.027 0.000 1.119 178 L HN -0.514 7.699 8.230 -0.028 0.000 0.464 179 E N 1.239 121.386 120.200 -0.087 0.000 2.280 179 E HA 0.073 nan 4.350 nan 0.000 0.264 179 E C 0.570 177.136 176.600 -0.056 0.000 1.064 179 E CA -1.313 55.034 56.400 -0.089 0.000 0.900 179 E CB 1.209 30.859 29.700 -0.083 0.000 1.123 179 E HN -0.162 8.475 8.360 -0.079 -0.324 0.418 180 Q N 2.016 121.795 119.800 -0.034 0.000 2.096 180 Q HA -0.346 nan 4.340 nan 0.000 0.208 180 Q C 1.772 177.768 176.000 -0.007 0.000 0.993 180 Q CA 3.573 59.378 55.803 0.002 0.000 0.862 180 Q CB -0.715 28.048 28.738 0.040 0.000 0.915 180 Q HN 0.486 8.732 8.270 -0.040 0.000 0.416 181 E N -3.816 116.375 120.200 -0.016 0.000 2.209 181 E HA -0.327 nan 4.350 nan 0.000 0.196 181 E C 1.629 178.199 176.600 -0.049 0.000 0.993 181 E CA 2.852 59.238 56.400 -0.023 0.000 0.819 181 E CB -1.143 28.544 29.700 -0.023 0.000 0.745 181 E HN 0.589 8.929 8.360 -0.016 0.011 0.477 182 D N -0.960 119.404 120.400 -0.059 0.000 2.347 182 D HA 0.066 nan 4.640 nan 0.000 0.213 182 D C -0.966 175.268 176.300 -0.110 0.000 0.985 182 D CA 1.494 55.448 54.000 -0.076 0.000 0.879 182 D CB 0.822 41.583 40.800 -0.064 0.000 0.919 182 D HN -0.062 8.117 8.370 -0.053 0.160 0.526 183 L N -1.668 119.488 121.223 -0.112 0.000 2.334 183 L HA 0.594 nan 4.340 nan 0.000 0.276 183 L C -1.689 175.027 176.870 -0.257 0.000 1.014 183 L CA -0.756 53.989 54.840 -0.158 0.000 0.815 183 L CB 3.118 45.133 42.059 -0.074 0.000 1.268 183 L HN -0.435 7.567 8.230 -0.077 0.182 0.428 184 V N 3.223 122.857 119.914 -0.465 0.000 2.325 184 V HA 0.253 nan 4.120 nan 0.000 0.280 184 V C -1.525 174.220 176.094 -0.582 0.000 1.016 184 V CA -1.002 60.854 62.300 -0.741 0.000 0.818 184 V CB 1.065 32.208 31.823 -1.134 0.000 1.019 184 V HN 0.664 8.592 8.190 -0.437 0.000 0.434 185 E N 7.425 127.368 120.200 -0.428 0.000 2.001 185 E HA 0.240 nan 4.350 nan 0.000 0.279 185 E C 0.526 176.996 176.600 -0.215 0.000 1.045 185 E CA -0.945 55.356 56.400 -0.166 0.000 0.833 185 E CB -0.151 29.567 29.700 0.030 0.000 1.077 185 E HN 0.450 8.616 8.360 -0.322 0.000 0.397 186 A N 7.174 129.826 122.820 -0.280 0.000 1.986 186 A HA -0.266 nan 4.320 nan 0.000 0.220 186 A C 0.481 177.869 177.584 -0.327 0.000 1.171 186 A CA 2.950 54.775 52.037 -0.353 0.000 0.640 186 A CB -0.164 18.535 19.000 -0.501 0.000 0.811 186 A HN 0.758 8.779 8.150 -0.216 0.000 0.451 187 H N -4.919 114.133 119.070 -0.031 0.000 2.592 187 H HA 0.216 nan 4.556 nan 0.000 0.279 187 H C -0.478 174.798 175.328 -0.087 0.000 1.089 187 H CA -0.754 55.236 56.048 -0.097 0.000 1.150 187 H CB 0.300 29.941 29.762 -0.202 0.000 1.575 187 H HN -0.009 8.196 8.280 -0.084 0.025 0.547 188 G N -0.396 108.471 108.800 0.111 0.000 2.615 188 G HA2 -0.394 nan 3.960 nan 0.000 0.218 188 G HA3 -0.394 nan 3.960 nan 0.000 0.218 188 G C -1.648 173.248 174.900 -0.007 0.000 1.339 188 G CA -0.248 44.890 45.100 0.065 0.000 0.884 188 G HN -0.113 8.079 8.290 0.165 0.196 0.559 189 T N -0.898 113.619 114.554 -0.062 0.000 2.868 189 T HA 0.343 nan 4.350 nan 0.000 0.306 189 T C -1.314 173.299 174.700 -0.145 0.000 1.224 189 T CA -1.380 60.692 62.100 -0.048 0.000 1.012 189 T CB 2.076 71.012 68.868 0.113 0.000 1.221 189 T HN -0.003 8.082 8.240 -0.071 0.113 0.499 190 F N 1.778 121.736 119.950 0.013 0.000 2.789 190 F HA 0.050 nan 4.527 nan 0.000 0.300 190 F C 0.604 176.416 175.800 0.020 0.000 1.132 190 F CA 1.207 59.140 58.000 -0.112 0.000 1.404 190 F CB 0.741 39.440 39.000 -0.501 0.000 1.114 190 F HN 0.616 8.998 8.300 0.138 0.000 0.584 191 Y N 0.173 120.564 120.300 0.151 0.000 2.242 191 Y HA -0.306 nan 4.550 nan 0.000 0.291 191 Y C -1.485 174.503 175.900 0.146 0.000 1.137 191 Y CA 2.886 61.074 58.100 0.146 0.000 1.181 191 Y CB 0.623 39.162 38.460 0.132 0.000 0.989 191 Y HN -0.489 7.940 8.280 0.338 0.053 0.527 192 T N -7.576 107.090 114.554 0.185 0.000 2.918 192 T HA 0.362 nan 4.350 nan 0.000 0.286 192 T C -1.552 173.198 174.700 0.084 0.000 1.026 192 T CA -2.459 59.696 62.100 0.091 0.000 1.031 192 T CB 2.495 71.470 68.868 0.177 0.000 1.046 192 T HN -0.790 7.596 8.240 0.244 0.000 0.479 193 S N 1.650 117.328 115.700 -0.038 0.000 2.546 193 S HA 0.796 nan 4.470 nan 0.000 0.274 193 S C -1.995 172.487 174.600 -0.197 0.000 1.121 193 S CA -0.131 58.095 58.200 0.043 0.000 0.887 193 S CB 4.079 67.399 63.200 0.200 0.000 1.094 193 S HN 0.016 8.225 8.310 -0.168 0.000 0.474 194 H N 1.188 120.323 119.070 0.109 0.000 2.961 194 H HA 0.502 nan 4.556 nan 0.000 0.371 194 H C -1.280 174.125 175.328 0.128 0.000 1.190 194 H CA -0.290 55.823 56.048 0.107 0.000 1.138 194 H CB 4.344 34.129 29.762 0.038 0.000 1.816 194 H HN 0.352 8.759 8.280 0.212 0.000 0.551 195 C N 3.024 122.503 119.300 0.298 0.000 2.642 195 C HA 0.051 nan 4.460 nan 0.000 0.420 195 C C 1.646 176.743 174.990 0.179 0.000 1.349 195 C CA 0.791 59.948 59.018 0.232 0.000 1.821 195 C CB 0.256 28.147 27.740 0.253 0.000 2.637 195 C HN 0.376 8.802 8.230 0.327 0.000 0.605 196 V N 2.585 122.594 119.914 0.157 0.000 3.217 196 V HA -0.019 nan 4.120 nan 0.000 0.264 196 V C -0.101 176.045 176.094 0.085 0.000 1.135 196 V CA 0.911 63.279 62.300 0.112 0.000 1.142 196 V CB -0.656 31.261 31.823 0.156 0.000 0.754 196 V HN 0.337 8.636 8.190 0.181 0.000 0.484 197 S N 1.313 117.069 115.700 0.093 0.000 2.510 197 S HA -0.033 nan 4.470 nan 0.000 0.279 197 S C 1.317 175.946 174.600 0.049 0.000 1.284 197 S CA -0.447 57.794 58.200 0.068 0.000 1.059 197 S CB 0.948 64.190 63.200 0.071 0.000 0.901 197 S HN -0.770 7.564 8.310 0.114 0.044 0.491 198 A N 8.938 131.775 122.820 0.030 0.000 2.070 198 A HA -0.118 nan 4.320 nan 0.000 0.220 198 A C 0.714 178.305 177.584 0.012 0.000 1.159 198 A CA 2.361 54.405 52.037 0.011 0.000 0.656 198 A CB -0.364 18.638 19.000 0.003 0.000 0.800 198 A HN 0.791 8.960 8.150 0.031 0.000 0.453 199 S N -3.705 112.007 115.700 0.020 0.000 2.593 199 S HA -0.040 nan 4.470 nan 0.000 0.217 199 S C 0.648 175.261 174.600 0.022 0.000 0.966 199 S CA 0.456 58.666 58.200 0.016 0.000 0.914 199 S CB 0.763 63.973 63.200 0.016 0.000 0.776 199 S HN -0.126 8.170 8.310 0.027 0.030 0.523 200 C N 2.024 121.348 119.300 0.040 0.000 2.853 200 C HA 0.308 nan 4.460 nan 0.000 0.270 200 C C -0.721 174.315 174.990 0.076 0.000 2.026 200 C CA 0.170 59.222 59.018 0.058 0.000 1.864 200 C CB 1.516 29.311 27.740 0.091 0.000 1.431 200 C HN -0.271 7.794 8.230 0.044 0.192 0.769 201 R N -1.320 119.247 120.500 0.112 0.000 3.770 201 R HA -0.346 nan 4.340 nan 0.000 0.305 201 R C -1.326 175.121 176.300 0.246 0.000 1.184 201 R CA 0.781 56.967 56.100 0.143 0.000 0.823 201 R CB -3.307 27.023 30.300 0.049 0.000 1.285 201 R HN -0.040 8.297 8.270 0.112 0.000 0.499 202 H N -0.130 118.987 119.070 0.079 0.000 3.034 202 H HA -0.134 nan 4.556 nan 0.000 0.324 202 H C -0.944 174.302 175.328 -0.137 0.000 1.015 202 H CA -0.311 55.700 56.048 -0.062 0.000 1.429 202 H CB 1.477 31.174 29.762 -0.109 0.000 1.429 202 H HN -0.681 7.738 8.280 0.275 0.026 0.585 203 E N 5.646 125.799 120.200 -0.079 0.000 2.277 203 E HA 0.351 nan 4.350 nan 0.000 0.274 203 E C -1.438 174.593 176.600 -0.949 0.000 1.022 203 E CA -1.273 54.823 56.400 -0.507 0.000 0.853 203 E CB 1.811 31.291 29.700 -0.366 0.000 1.086 203 E HN 0.149 8.625 8.360 0.194 0.000 0.397 204 Y N 1.949 121.914 120.300 -0.559 0.000 2.477 204 Y HA 0.352 nan 4.550 nan 0.000 0.347 204 Y C -2.186 173.546 175.900 -0.280 0.000 0.981 204 Y CA -2.788 54.968 58.100 -0.573 0.000 1.033 204 Y CB 2.719 40.654 38.460 -0.874 0.000 1.245 204 Y HN 0.370 8.436 8.280 -0.356 0.000 0.455 205 P HA 0.119 nan 4.420 nan 0.000 0.272 205 P C 0.244 177.563 177.300 0.030 0.000 1.240 205 P CA -0.479 62.600 63.100 -0.034 0.000 0.791 205 P CB 1.554 33.251 31.700 -0.006 0.000 0.978 206 L N 1.684 122.823 121.223 -0.140 0.000 2.042 206 L HA -0.362 nan 4.340 nan 0.000 0.210 206 L C 1.546 178.401 176.870 -0.025 0.000 1.076 206 L CA 3.590 58.363 54.840 -0.113 0.000 0.749 206 L CB -0.881 40.954 42.059 -0.374 0.000 0.893 206 L HN 0.605 8.662 8.230 -0.289 0.000 0.432 207 S N -1.027 114.651 115.700 -0.035 0.000 2.382 207 S HA -0.238 nan 4.470 nan 0.000 0.228 207 S C 1.864 176.472 174.600 0.013 0.000 1.027 207 S CA 2.676 60.851 58.200 -0.041 0.000 0.991 207 S CB -1.461 61.725 63.200 -0.022 0.000 0.823 207 S HN -0.082 8.196 8.310 -0.054 0.000 0.469 208 W N 1.933 123.186 121.300 -0.079 0.000 2.355 208 W HA -0.281 nan 4.660 nan 0.000 0.309 208 W C 1.193 177.649 176.519 -0.106 0.000 1.206 208 W CA 3.603 60.912 57.345 -0.061 0.000 1.284 208 W CB 0.074 29.545 29.460 0.019 0.000 1.145 208 W HN -0.201 8.128 8.180 0.264 0.009 0.502 209 M N -2.302 117.429 119.600 0.219 0.000 2.099 209 M HA -0.428 nan 4.480 nan 0.000 0.262 209 M C 2.192 178.334 176.300 -0.262 0.000 1.067 209 M CA 1.942 57.259 55.300 0.027 0.000 1.124 209 M CB -1.059 31.706 32.600 0.276 0.000 1.353 209 M HN -0.520 7.985 8.290 0.358 0.000 0.410 210 K N -0.134 120.098 120.400 -0.280 0.000 2.044 210 K HA -0.384 nan 4.320 nan 0.000 0.210 210 K C 2.036 178.389 176.600 -0.412 0.000 1.049 210 K CA 3.329 59.332 56.287 -0.474 0.000 0.927 210 K CB -0.500 31.756 32.500 -0.406 0.000 0.713 210 K HN 0.448 8.511 8.250 -0.129 0.109 0.443 211 E N -1.731 118.269 120.200 -0.333 0.000 2.051 211 E HA -0.301 nan 4.350 nan 0.000 0.192 211 E C 2.378 178.824 176.600 -0.257 0.000 0.991 211 E CA 2.976 59.210 56.400 -0.277 0.000 0.799 211 E CB -0.268 29.274 29.700 -0.262 0.000 0.748 211 E HN -0.493 7.690 8.360 -0.294 0.000 0.449 212 K N -1.282 118.891 120.400 -0.379 0.000 2.009 212 K HA -0.257 nan 4.320 nan 0.000 0.210 212 K C 2.840 179.278 176.600 -0.270 0.000 1.049 212 K CA 2.578 58.627 56.287 -0.397 0.000 0.929 212 K CB -0.347 31.795 32.500 -0.596 0.000 0.714 212 K HN -0.877 7.095 8.250 -0.463 0.000 0.440 213 I N -0.662 119.759 120.570 -0.248 0.000 2.208 213 I HA -0.430 nan 4.170 nan 0.000 0.245 213 I C 2.939 179.057 176.117 0.001 0.000 1.097 213 I CA 3.666 64.888 61.300 -0.130 0.000 1.363 213 I CB -0.013 37.893 38.000 -0.157 0.000 1.051 213 I HN -0.155 7.868 8.210 -0.313 0.000 0.413 214 F N -1.314 118.494 119.950 -0.236 0.000 2.407 214 F HA -0.248 nan 4.527 nan 0.000 0.299 214 F C 0.947 176.665 175.800 -0.136 0.000 1.097 214 F CA 2.010 59.911 58.000 -0.165 0.000 1.422 214 F CB -0.427 38.476 39.000 -0.160 0.000 1.067 214 F HN -0.347 8.094 8.300 0.235 0.000 0.539 215 S N -4.363 111.341 115.700 0.007 0.000 2.575 215 S HA -0.029 nan 4.470 nan 0.000 0.215 215 S C -0.194 174.361 174.600 -0.076 0.000 0.966 215 S CA 0.528 58.698 58.200 -0.050 0.000 0.911 215 S CB 0.732 63.878 63.200 -0.089 0.000 0.780 215 S HN -0.567 7.592 8.310 -0.018 0.140 0.514 216 E N -1.368 118.781 120.200 -0.085 0.000 2.416 216 E HA -0.381 nan 4.350 nan 0.000 0.249 216 E C -1.033 175.507 176.600 -0.099 0.000 1.124 216 E CA 0.816 57.171 56.400 -0.077 0.000 0.732 216 E CB -1.667 28.008 29.700 -0.042 0.000 1.286 216 E HN -0.497 7.594 8.360 -0.078 0.222 0.394 217 V N -0.813 119.001 119.914 -0.167 0.000 2.370 217 V HA 0.157 nan 4.120 nan 0.000 0.283 217 V C -0.221 175.695 176.094 -0.296 0.000 1.023 217 V CA -0.893 61.288 62.300 -0.197 0.000 0.857 217 V CB 0.665 32.354 31.823 -0.223 0.000 0.985 217 V HN -0.131 7.834 8.190 -0.192 0.110 0.443 218 T N 9.777 124.183 114.554 -0.247 0.000 2.784 218 T HA 0.227 nan 4.350 nan 0.000 0.291 218 T C -2.101 172.389 174.700 -0.349 0.000 0.942 218 T CA -1.230 60.663 62.100 -0.344 0.000 1.161 218 T CB -0.239 68.547 68.868 -0.136 0.000 0.885 218 T HN 0.137 8.280 8.240 -0.161 0.000 0.534 219 P HA -0.039 nan 4.420 nan 0.000 0.267 219 P C -1.531 175.744 177.300 -0.041 0.000 1.209 219 P CA -0.069 62.847 63.100 -0.308 0.000 0.763 219 P CB 0.509 32.059 31.700 -0.249 0.000 0.816 220 K N 2.167 122.582 120.400 0.024 0.000 2.371 220 K HA 0.488 nan 4.320 nan 0.000 0.251 220 K C -0.950 175.714 176.600 0.106 0.000 0.934 220 K CA -2.333 53.996 56.287 0.070 0.000 0.798 220 K CB 2.908 35.428 32.500 0.032 0.000 1.204 220 K HN -0.274 7.965 8.250 -0.018 0.000 0.427 221 C N 4.186 123.520 119.300 0.058 0.000 2.642 221 C HA -0.113 nan 4.460 nan 0.000 0.420 221 C C 1.731 176.809 174.990 0.148 0.000 1.349 221 C CA -0.218 58.832 59.018 0.054 0.000 1.821 221 C CB 1.125 28.960 27.740 0.158 0.000 2.637 221 C HN 0.717 8.879 8.230 0.078 0.114 0.605 222 E N 7.294 127.638 120.200 0.240 0.000 2.435 222 E HA -0.172 nan 4.350 nan 0.000 0.195 222 E C 0.054 176.773 176.600 0.199 0.000 1.029 222 E CA 1.919 58.459 56.400 0.234 0.000 0.865 222 E CB 0.222 30.093 29.700 0.284 0.000 0.833 222 E HN 0.579 9.133 8.360 0.324 0.000 0.510 223 D N -0.917 119.622 120.400 0.232 0.000 2.338 223 D HA 0.022 nan 4.640 nan 0.000 0.224 223 D C 0.521 176.884 176.300 0.106 0.000 0.967 223 D CA 1.504 55.591 54.000 0.145 0.000 0.896 223 D CB 0.983 41.857 40.800 0.123 0.000 1.028 223 D HN -0.111 8.393 8.370 0.313 0.054 0.493 224 C N -4.949 114.424 119.300 0.121 0.000 3.642 224 C HA 0.495 nan 4.460 nan 0.000 0.305 224 C C 0.042 175.079 174.990 0.079 0.000 1.492 224 C CA -1.194 57.876 59.018 0.087 0.000 1.809 224 C CB 1.908 29.698 27.740 0.083 0.000 2.639 224 C HN -0.676 7.651 8.230 0.161 0.000 0.672 225 Q N -2.436 117.418 119.800 0.090 0.000 2.348 225 Q HA -0.504 nan 4.340 nan 0.000 0.221 225 Q C -0.898 175.141 176.000 0.065 0.000 0.735 225 Q CA 1.275 57.121 55.803 0.071 0.000 1.351 225 Q CB -2.387 26.381 28.738 0.050 0.000 1.640 225 Q HN 0.139 8.394 8.270 0.113 0.083 0.667 226 S N -1.457 114.292 115.700 0.081 0.000 2.608 226 S HA -0.050 nan 4.470 nan 0.000 0.261 226 S C -0.149 174.512 174.600 0.102 0.000 1.314 226 S CA 0.855 59.104 58.200 0.082 0.000 0.992 226 S CB 0.862 64.118 63.200 0.095 0.000 0.935 226 S HN -0.787 7.505 8.310 0.093 0.074 0.564 227 L N 0.056 121.351 121.223 0.119 0.000 2.467 227 L HA 0.045 nan 4.340 nan 0.000 0.270 227 L C -1.061 175.964 176.870 0.258 0.000 1.205 227 L CA 1.205 56.158 54.840 0.189 0.000 0.828 227 L CB 0.300 42.484 42.059 0.208 0.000 1.101 227 L HN 0.068 8.357 8.230 0.099 0.000 0.479 228 V N 1.568 121.669 119.914 0.312 0.000 2.487 228 V HA 0.443 nan 4.120 nan 0.000 0.298 228 V C -1.469 174.923 176.094 0.495 0.000 1.028 228 V CA -1.188 61.287 62.300 0.291 0.000 0.860 228 V CB 0.834 32.738 31.823 0.135 0.000 0.991 228 V HN -0.107 8.272 8.190 0.315 0.000 0.427 229 K N 5.406 126.013 120.400 0.345 0.000 2.435 229 K HA 0.690 nan 4.320 nan 0.000 0.251 229 K C -2.721 173.974 176.600 0.158 0.000 0.954 229 K CA -3.538 52.912 56.287 0.272 0.000 0.820 229 K CB 1.992 34.265 32.500 -0.379 0.000 1.292 229 K HN 0.287 8.678 8.250 0.234 0.000 0.436 230 P HA -0.106 nan 4.420 nan 0.000 0.270 230 P C -0.393 176.865 177.300 -0.070 0.000 1.223 230 P CA -0.091 63.130 63.100 0.202 0.000 0.785 230 P CB 0.349 32.282 31.700 0.390 0.000 0.923 231 D N 1.978 122.359 120.400 -0.030 0.000 2.977 231 D HA 0.050 nan 4.640 nan 0.000 0.241 231 D C -0.547 175.635 176.300 -0.197 0.000 1.206 231 D CA 0.187 54.134 54.000 -0.089 0.000 0.902 231 D CB -1.665 39.163 40.800 0.047 0.000 1.131 231 D HN 0.248 8.648 8.370 0.050 0.000 0.447 232 I N 1.076 121.443 120.570 -0.337 0.000 2.441 232 I HA -0.017 nan 4.170 nan 0.000 0.287 232 I C -0.904 175.071 176.117 -0.236 0.000 1.049 232 I CA -1.244 59.867 61.300 -0.315 0.000 1.381 232 I CB 0.366 38.177 38.000 -0.316 0.000 1.409 232 I HN -0.077 7.799 8.210 -0.405 0.091 0.523 233 V N 8.668 128.516 119.914 -0.110 0.000 2.387 233 V HA 0.063 nan 4.120 nan 0.000 0.260 233 V C -0.436 175.684 176.094 0.044 0.000 1.054 233 V CA 0.369 62.626 62.300 -0.071 0.000 0.967 233 V CB -1.501 30.290 31.823 -0.054 0.000 1.036 233 V HN 0.061 8.064 8.190 -0.081 0.138 0.481 234 F N 6.731 126.530 119.950 -0.252 0.000 2.380 234 F HA 0.278 nan 4.527 nan 0.000 0.325 234 F C 0.523 176.255 175.800 -0.115 0.000 1.136 234 F CA -3.249 54.635 58.000 -0.194 0.000 1.171 234 F CB 1.653 40.565 39.000 -0.147 0.000 1.230 234 F HN 0.646 9.392 8.300 0.068 -0.405 0.554 235 F N 0.946 120.971 119.950 0.126 0.000 2.572 235 F HA -0.258 nan 4.527 nan 0.000 0.370 235 F C 1.086 176.964 175.800 0.129 0.000 1.103 235 F CA 2.392 60.455 58.000 0.105 0.000 1.286 235 F CB -0.207 38.848 39.000 0.092 0.000 1.105 235 F HN 0.438 8.808 8.300 0.118 0.000 0.583 236 G N 1.632 110.595 108.800 0.272 0.000 2.176 236 G HA2 -0.404 nan 3.960 nan 0.000 0.253 236 G HA3 -0.404 nan 3.960 nan 0.000 0.253 236 G C -1.269 173.704 174.900 0.122 0.000 0.979 236 G CA -0.049 45.162 45.100 0.186 0.000 0.641 236 G HN 0.355 8.798 8.290 0.256 0.000 0.530 237 E N 1.130 121.389 120.200 0.098 0.000 2.191 237 E HA 0.216 nan 4.350 nan 0.000 0.274 237 E C -1.184 175.405 176.600 -0.018 0.000 0.948 237 E CA -1.263 55.153 56.400 0.028 0.000 0.802 237 E CB 2.156 31.858 29.700 0.004 0.000 1.137 237 E HN -0.401 7.959 8.360 0.119 0.071 0.397 238 S N 5.282 120.952 115.700 -0.049 0.000 2.545 238 S HA 0.047 nan 4.470 nan 0.000 0.275 238 S C 0.484 175.001 174.600 -0.139 0.000 1.299 238 S CA -0.184 57.970 58.200 -0.076 0.000 1.048 238 S CB 0.755 63.910 63.200 -0.075 0.000 0.938 238 S HN 0.086 8.369 8.310 -0.045 0.000 0.496 239 L N -1.429 119.695 121.223 -0.164 0.000 2.456 239 L HA 0.504 nan 4.340 nan 0.000 0.257 239 L C -1.047 175.574 176.870 -0.414 0.000 1.162 239 L CA -2.661 51.986 54.840 -0.322 0.000 0.808 239 L CB -1.299 40.595 42.059 -0.274 0.000 1.136 239 L HN 0.015 8.182 8.230 -0.105 0.000 0.466 240 P HA -0.056 nan 4.420 nan 0.000 0.266 240 P C 0.091 177.207 177.300 -0.307 0.000 1.195 240 P CA -0.196 62.605 63.100 -0.499 0.000 0.768 240 P CB 0.581 31.916 31.700 -0.609 0.000 0.838 241 A N 4.351 127.095 122.820 -0.128 0.000 1.978 241 A HA -0.329 nan 4.320 nan 0.000 0.220 241 A C 2.095 179.749 177.584 0.117 0.000 1.170 241 A CA 2.744 54.783 52.037 0.003 0.000 0.636 241 A CB -0.164 18.840 19.000 0.006 0.000 0.810 241 A HN 0.409 8.478 8.150 -0.134 0.000 0.448 242 R N -1.604 118.951 120.500 0.091 0.000 2.139 242 R HA -0.288 nan 4.340 nan 0.000 0.243 242 R C 2.117 178.631 176.300 0.357 0.000 1.145 242 R CA 2.879 59.093 56.100 0.190 0.000 0.976 242 R CB -0.418 29.980 30.300 0.163 0.000 0.866 242 R HN 0.249 8.490 8.270 0.000 0.029 0.449 243 F N -1.840 118.159 119.950 0.081 0.000 2.069 243 F HA -0.326 nan 4.527 nan 0.000 0.298 243 F C 2.236 178.146 175.800 0.185 0.000 1.113 243 F CA 1.883 59.948 58.000 0.108 0.000 1.214 243 F CB -1.111 37.939 39.000 0.084 0.000 0.978 243 F HN -0.535 7.957 8.300 0.355 0.021 0.474 244 F N -0.028 120.083 119.950 0.268 0.000 2.102 244 F HA -0.474 nan 4.527 nan 0.000 0.298 244 F C 1.526 177.419 175.800 0.156 0.000 1.105 244 F CA 3.577 61.681 58.000 0.172 0.000 1.239 244 F CB 0.086 39.150 39.000 0.107 0.000 0.991 244 F HN -0.680 7.929 8.300 0.516 0.000 0.474 245 S N 0.267 116.090 115.700 0.205 0.000 2.382 245 S HA -0.466 nan 4.470 nan 0.000 0.228 245 S C 2.183 176.801 174.600 0.030 0.000 1.027 245 S CA 3.790 62.030 58.200 0.066 0.000 0.991 245 S CB -0.086 63.202 63.200 0.146 0.000 0.823 245 S HN -0.439 8.086 8.310 0.358 0.000 0.469 246 C N 1.679 121.047 119.300 0.114 0.000 2.446 246 C HA -0.282 nan 4.460 nan 0.000 0.277 246 C C 1.983 177.113 174.990 0.234 0.000 1.275 246 C CA 4.318 63.423 59.018 0.146 0.000 1.727 246 C CB -1.374 26.447 27.740 0.134 0.000 2.010 246 C HN 0.132 8.464 8.230 0.169 0.000 0.486 247 M N -1.036 118.703 119.600 0.232 0.000 2.213 247 M HA -0.418 nan 4.480 nan 0.000 0.263 247 M C 2.295 178.630 176.300 0.059 0.000 1.062 247 M CA 4.024 59.457 55.300 0.222 0.000 1.105 247 M CB -0.202 32.455 32.600 0.095 0.000 1.385 247 M HN -0.125 8.284 8.290 0.199 0.000 0.417 248 Q N -4.178 115.528 119.800 -0.156 0.000 2.389 248 Q HA -0.026 nan 4.340 nan 0.000 0.204 248 Q C 0.835 176.808 176.000 -0.045 0.000 0.944 248 Q CA 1.931 57.608 55.803 -0.210 0.000 0.908 248 Q CB 0.011 28.465 28.738 -0.475 0.000 1.002 248 Q HN -0.155 7.866 8.270 -0.216 0.120 0.493 249 S N -0.888 114.820 115.700 0.012 0.000 2.591 249 S HA 0.009 nan 4.470 nan 0.000 0.235 249 S C 1.597 176.213 174.600 0.028 0.000 1.074 249 S CA 1.208 59.422 58.200 0.023 0.000 0.925 249 S CB 0.769 63.977 63.200 0.013 0.000 0.818 249 S HN -0.557 7.604 8.310 0.032 0.168 0.535 250 D N 3.023 123.437 120.400 0.024 0.000 2.158 250 D HA -0.276 nan 4.640 nan 0.000 0.197 250 D C 1.300 177.411 176.300 -0.316 0.000 0.995 250 D CA 3.240 57.152 54.000 -0.147 0.000 0.846 250 D CB -0.311 40.358 40.800 -0.218 0.000 0.941 250 D HN 0.274 8.587 8.370 0.081 0.106 0.456 251 F N -4.749 115.190 119.950 -0.019 0.000 2.811 251 F HA -0.029 nan 4.527 nan 0.000 0.301 251 F C 1.476 177.263 175.800 -0.022 0.000 1.151 251 F CA 0.882 58.860 58.000 -0.036 0.000 1.412 251 F CB -0.097 38.858 39.000 -0.074 0.000 1.113 251 F HN -0.466 8.007 8.300 0.288 0.000 0.579 252 L N -1.351 119.920 121.223 0.080 0.000 2.179 252 L HA -0.205 nan 4.340 nan 0.000 0.208 252 L C 0.748 177.634 176.870 0.027 0.000 1.096 252 L CA 2.417 57.289 54.840 0.054 0.000 0.779 252 L CB -0.035 42.046 42.059 0.035 0.000 0.922 252 L HN -0.257 7.924 8.230 0.044 0.075 0.443 253 K N -4.504 115.895 120.400 -0.003 0.000 2.438 253 K HA 0.112 nan 4.320 nan 0.000 0.205 253 K C -0.895 175.692 176.600 -0.021 0.000 1.033 253 K CA -0.457 55.826 56.287 -0.008 0.000 1.089 253 K CB 0.996 33.488 32.500 -0.014 0.000 0.857 253 K HN -0.556 7.705 8.250 0.018 0.000 0.522 254 V N 1.544 121.430 119.914 -0.047 0.000 2.637 254 V HA -0.165 nan 4.120 nan 0.000 0.296 254 V C -1.068 175.038 176.094 0.020 0.000 1.046 254 V CA 0.882 63.147 62.300 -0.058 0.000 1.066 254 V CB 0.462 32.191 31.823 -0.157 0.000 0.968 254 V HN -0.516 7.646 8.190 -0.047 0.000 0.483 255 D N 6.286 126.715 120.400 0.048 0.000 2.366 255 D HA 0.221 nan 4.640 nan 0.000 0.205 255 D C -0.699 175.742 176.300 0.234 0.000 1.022 255 D CA 1.934 56.020 54.000 0.143 0.000 0.868 255 D CB 1.845 42.712 40.800 0.112 0.000 0.953 255 D HN 0.267 8.540 8.370 0.019 0.109 0.514 256 L N -1.983 119.328 121.223 0.147 0.000 2.549 256 L HA 0.461 nan 4.340 nan 0.000 0.259 256 L C -2.929 173.987 176.870 0.078 0.000 0.934 256 L CA 0.498 55.434 54.840 0.160 0.000 0.865 256 L CB 3.719 45.920 42.059 0.236 0.000 1.352 256 L HN -0.639 7.638 8.230 0.078 0.000 0.410 257 L N 4.348 125.607 121.223 0.060 0.000 2.313 257 L HA 0.692 nan 4.340 nan 0.000 0.283 257 L C -1.557 175.333 176.870 0.034 0.000 1.013 257 L CA -1.043 53.822 54.840 0.042 0.000 0.816 257 L CB 1.971 44.060 42.059 0.050 0.000 1.236 257 L HN 0.410 8.674 8.230 0.056 0.000 0.419 258 L N 3.816 125.054 121.223 0.026 0.000 2.294 258 L HA 0.585 nan 4.340 nan 0.000 0.283 258 L C -1.373 175.476 176.870 -0.035 0.000 1.015 258 L CA -0.963 53.884 54.840 0.012 0.000 0.831 258 L CB 0.936 43.022 42.059 0.044 0.000 1.217 258 L HN 0.830 9.076 8.230 0.026 0.000 0.420 259 V N 5.796 125.684 119.914 -0.043 0.000 2.347 259 V HA 0.558 nan 4.120 nan 0.000 0.280 259 V C -1.393 174.664 176.094 -0.061 0.000 1.021 259 V CA -0.661 61.582 62.300 -0.095 0.000 0.847 259 V CB 0.564 32.347 31.823 -0.066 0.000 0.990 259 V HN 1.123 9.305 8.190 -0.013 0.000 0.444 260 M N 5.865 125.417 119.600 -0.080 0.000 2.327 260 M HA 0.507 nan 4.480 nan 0.000 0.298 260 M C 0.074 176.366 176.300 -0.014 0.000 1.065 260 M CA -1.137 54.136 55.300 -0.045 0.000 0.916 260 M CB 4.054 36.612 32.600 -0.070 0.000 1.630 260 M HN 0.873 9.090 8.290 -0.121 0.000 0.442 261 G N 1.317 110.128 108.800 0.018 0.000 2.221 261 G HA2 -0.480 nan 3.960 nan 0.000 0.265 261 G HA3 -0.480 nan 3.960 nan 0.000 0.265 261 G C -2.122 172.831 174.900 0.088 0.000 1.041 261 G CA 0.888 46.017 45.100 0.048 0.000 0.807 261 G HN 0.441 8.743 8.290 0.020 0.000 0.502 262 T N -2.738 111.871 114.554 0.091 0.000 2.885 262 T HA 0.214 nan 4.350 nan 0.000 0.322 262 T C -1.668 173.110 174.700 0.131 0.000 1.387 262 T CA -1.632 60.557 62.100 0.148 0.000 1.041 262 T CB 2.321 71.340 68.868 0.253 0.000 1.287 262 T HN -0.444 7.836 8.240 0.066 0.000 0.491 263 S N 1.988 117.775 115.700 0.145 0.000 2.592 263 S HA 0.310 nan 4.470 nan 0.000 0.271 263 S C 0.403 175.094 174.600 0.152 0.000 1.326 263 S CA -0.161 58.115 58.200 0.126 0.000 1.024 263 S CB 1.094 64.359 63.200 0.109 0.000 0.921 263 S HN 0.285 8.686 8.310 0.153 0.000 0.527 264 L N 0.267 121.567 121.223 0.129 0.000 2.217 264 L HA -0.100 nan 4.340 nan 0.000 0.211 264 L C 1.273 178.209 176.870 0.111 0.000 1.107 264 L CA 1.104 56.016 54.840 0.119 0.000 0.783 264 L CB 0.151 42.268 42.059 0.097 0.000 0.919 264 L HN 0.261 8.564 8.230 0.123 0.000 0.442 265 Q N -2.365 117.494 119.800 0.097 0.000 3.207 265 Q HA 0.014 nan 4.340 nan 0.000 0.335 265 Q C -0.720 175.325 176.000 0.075 0.000 1.374 265 Q CA -1.199 54.649 55.803 0.075 0.000 1.023 265 Q CB -1.370 27.406 28.738 0.063 0.000 1.576 265 Q HN -0.656 7.661 8.270 0.097 0.011 0.515 266 V N 0.473 120.439 119.914 0.087 0.000 2.448 266 V HA 0.345 nan 4.120 nan 0.000 0.295 266 V C -0.063 176.016 176.094 -0.025 0.000 1.025 266 V CA -2.237 60.089 62.300 0.043 0.000 0.859 266 V CB 2.208 34.072 31.823 0.068 0.000 0.988 266 V HN -0.384 7.805 8.190 0.108 0.066 0.431 267 Q N 8.547 128.325 119.800 -0.037 0.000 2.160 267 Q HA -0.432 nan 4.340 nan 0.000 0.219 267 Q C -0.814 175.125 176.000 -0.101 0.000 1.051 267 Q CA 5.004 60.776 55.803 -0.051 0.000 0.929 267 Q CB -1.228 27.487 28.738 -0.038 0.000 1.059 267 Q HN 0.587 8.736 8.270 -0.201 0.000 0.428 268 P HA -0.064 nan 4.420 nan 0.000 0.214 268 P C 1.414 178.625 177.300 -0.148 0.000 1.167 268 P CA 2.226 65.172 63.100 -0.256 0.000 0.882 268 P CB -0.229 31.186 31.700 -0.475 0.000 0.777 269 F N -1.035 118.864 119.950 -0.085 0.000 2.161 269 F HA -0.340 nan 4.527 nan 0.000 0.300 269 F C 1.903 177.625 175.800 -0.131 0.000 1.089 269 F CA 1.864 59.793 58.000 -0.118 0.000 1.282 269 F CB -1.831 37.137 39.000 -0.053 0.000 1.010 269 F HN 0.068 8.036 8.300 -0.317 0.142 0.485 270 A N -0.641 122.234 122.820 0.091 0.000 1.903 270 A HA -0.431 nan 4.320 nan 0.000 0.219 270 A C 2.322 179.879 177.584 -0.044 0.000 1.191 270 A CA 3.425 55.476 52.037 0.023 0.000 0.638 270 A CB -1.288 17.722 19.000 0.017 0.000 0.823 270 A HN -0.219 7.859 8.150 0.032 0.091 0.451 271 S N -1.719 113.936 115.700 -0.075 0.000 2.387 271 S HA -0.249 nan 4.470 nan 0.000 0.226 271 S C 1.911 176.358 174.600 -0.256 0.000 1.026 271 S CA 3.174 61.296 58.200 -0.130 0.000 0.972 271 S CB -0.070 63.064 63.200 -0.110 0.000 0.814 271 S HN -0.665 7.604 8.310 -0.061 0.005 0.477 272 L N 0.567 121.574 121.223 -0.361 0.000 2.017 272 L HA -0.328 nan 4.340 nan 0.000 0.208 272 L C 2.533 178.994 176.870 -0.682 0.000 1.073 272 L CA 2.914 57.266 54.840 -0.815 0.000 0.745 272 L CB -0.328 41.166 42.059 -0.942 0.000 0.894 272 L HN -0.871 7.215 8.230 -0.241 0.000 0.432 273 I N -1.082 119.301 120.570 -0.313 0.000 2.194 273 I HA -0.537 nan 4.170 nan 0.000 0.246 273 I C 1.694 177.728 176.117 -0.138 0.000 1.093 273 I CA 4.033 65.237 61.300 -0.160 0.000 1.355 273 I CB -0.435 37.508 38.000 -0.093 0.000 1.046 273 I HN 0.254 8.329 8.210 -0.225 0.000 0.413 274 S N -1.759 113.851 115.700 -0.150 0.000 2.561 274 S HA -0.116 nan 4.470 nan 0.000 0.225 274 S C 0.672 175.212 174.600 -0.100 0.000 0.977 274 S CA 2.188 60.325 58.200 -0.105 0.000 0.926 274 S CB -0.509 62.639 63.200 -0.087 0.000 0.769 274 S HN -0.431 7.659 8.310 -0.176 0.115 0.533 275 K N -0.075 120.223 120.400 -0.170 0.000 2.305 275 K HA -0.082 nan 4.320 nan 0.000 0.199 275 K C 0.037 176.662 176.600 0.043 0.000 1.047 275 K CA -0.093 56.127 56.287 -0.112 0.000 0.976 275 K CB 0.438 32.779 32.500 -0.264 0.000 0.765 275 K HN -0.211 7.678 8.250 -0.288 0.187 0.474 276 A N 1.146 124.025 122.820 0.098 0.000 2.466 276 A HA 0.078 nan 4.320 nan 0.000 0.238 276 A C -1.731 175.902 177.584 0.081 0.000 1.074 276 A CA -2.111 50.021 52.037 0.159 0.000 0.774 276 A CB -0.999 18.099 19.000 0.164 0.000 1.015 276 A HN -0.627 7.546 8.150 0.039 0.000 0.498 277 P HA -0.028 nan 4.420 nan 0.000 0.268 277 P C 0.566 177.902 177.300 0.061 0.000 1.208 277 P CA -0.173 62.962 63.100 0.058 0.000 0.777 277 P CB 0.590 32.323 31.700 0.055 0.000 0.875 278 L N 0.183 121.447 121.223 0.068 0.000 2.261 278 L HA -0.311 nan 4.340 nan 0.000 0.216 278 L C 0.508 177.481 176.870 0.171 0.000 1.114 278 L CA 2.313 57.222 54.840 0.115 0.000 0.777 278 L CB -0.561 41.557 42.059 0.099 0.000 0.910 278 L HN 0.233 8.495 8.230 0.054 0.000 0.440 279 S N -5.979 109.788 115.700 0.112 0.000 2.528 279 S HA 0.015 nan 4.470 nan 0.000 0.219 279 S C 0.026 174.647 174.600 0.035 0.000 0.985 279 S CA 0.339 58.605 58.200 0.111 0.000 0.914 279 S CB 0.311 63.554 63.200 0.072 0.000 0.776 279 S HN -0.507 7.812 8.310 0.080 0.040 0.526 280 T N 7.443 122.012 114.554 0.025 0.000 2.784 280 T HA 0.212 nan 4.350 nan 0.000 0.291 280 T C -2.147 172.503 174.700 -0.085 0.000 0.942 280 T CA -0.061 62.035 62.100 -0.007 0.000 1.161 280 T CB -0.446 68.446 68.868 0.039 0.000 0.885 280 T HN -0.512 7.601 8.240 0.047 0.156 0.534 281 P HA 0.242 nan 4.420 nan 0.000 0.272 281 P C -1.764 175.485 177.300 -0.085 0.000 1.223 281 P CA -0.031 62.950 63.100 -0.198 0.000 0.784 281 P CB 0.606 32.095 31.700 -0.352 0.000 0.923 282 R N -0.634 119.817 120.500 -0.081 0.000 2.532 282 R HA 0.826 nan 4.340 nan 0.000 0.297 282 R C -1.922 174.400 176.300 0.037 0.000 0.984 282 R CA -0.923 55.163 56.100 -0.023 0.000 0.884 282 R CB 3.239 33.505 30.300 -0.058 0.000 1.182 282 R HN 0.387 8.584 8.270 -0.121 0.000 0.442 283 L N 4.507 125.764 121.223 0.057 0.000 2.333 283 L HA 0.864 nan 4.340 nan 0.000 0.280 283 L C -2.780 174.143 176.870 0.088 0.000 1.004 283 L CA -1.244 53.646 54.840 0.084 0.000 0.820 283 L CB 3.459 45.536 42.059 0.031 0.000 1.247 283 L HN 0.729 8.982 8.230 0.038 0.000 0.416 284 L N 7.693 128.997 121.223 0.135 0.000 2.296 284 L HA 0.818 nan 4.340 nan 0.000 0.286 284 L C -2.299 174.608 176.870 0.062 0.000 1.023 284 L CA -1.239 53.659 54.840 0.097 0.000 0.812 284 L CB 3.023 45.177 42.059 0.158 0.000 1.223 284 L HN 1.087 9.314 8.230 0.174 0.108 0.421 285 I N 7.282 127.879 120.570 0.044 0.000 2.420 285 I HA 0.420 nan 4.170 nan 0.000 0.282 285 I C -2.316 173.851 176.117 0.084 0.000 1.019 285 I CA -0.730 60.624 61.300 0.090 0.000 1.130 285 I CB 0.808 38.778 38.000 -0.050 0.000 1.262 285 I HN 1.025 9.247 8.210 0.020 0.000 0.454 286 N N 5.719 124.487 118.700 0.113 0.000 2.710 286 N HA 0.212 nan 4.740 nan 0.000 0.257 286 N C -0.382 175.163 175.510 0.059 0.000 1.327 286 N CA -0.687 52.407 53.050 0.074 0.000 0.861 286 N CB 3.441 41.958 38.487 0.049 0.000 1.532 286 N HN -0.347 8.120 8.380 0.144 0.000 0.499 287 K N 1.777 122.203 120.400 0.044 0.000 2.209 287 K HA -0.231 nan 4.320 nan 0.000 0.204 287 K C -0.965 175.621 176.600 -0.023 0.000 1.048 287 K CA 2.890 59.185 56.287 0.013 0.000 0.940 287 K CB 0.374 32.886 32.500 0.021 0.000 0.729 287 K HN 0.594 8.875 8.250 0.051 0.000 0.451 288 E N -5.319 114.873 120.200 -0.013 0.000 2.407 288 E HA 0.120 nan 4.350 nan 0.000 0.279 288 E C -2.142 174.450 176.600 -0.014 0.000 1.012 288 E CA -1.148 55.235 56.400 -0.028 0.000 0.800 288 E CB 3.355 33.047 29.700 -0.014 0.000 1.276 288 E HN -0.603 7.751 8.360 0.009 0.011 0.452 289 K N 0.661 121.046 120.400 -0.025 0.000 2.234 289 K HA 0.116 nan 4.320 nan 0.000 0.282 289 K C -0.659 175.962 176.600 0.035 0.000 1.039 289 K CA -0.433 55.860 56.287 0.010 0.000 0.928 289 K CB 0.545 33.046 32.500 0.002 0.000 1.039 289 K HN 0.282 8.505 8.250 -0.045 0.000 0.470 290 A N 2.493 125.348 122.820 0.058 0.000 2.425 290 A HA 0.057 nan 4.320 nan 0.000 0.242 290 A C -0.404 177.212 177.584 0.053 0.000 1.077 290 A CA 0.267 52.338 52.037 0.055 0.000 0.781 290 A CB 0.604 19.644 19.000 0.067 0.000 1.020 290 A HN 0.305 8.499 8.150 0.074 0.000 0.494 291 G N -0.436 108.390 108.800 0.043 0.000 2.588 291 G HA2 -0.000 nan 3.960 nan 0.000 0.281 291 G HA3 -0.000 nan 3.960 nan 0.000 0.281 291 G C -0.691 174.234 174.900 0.042 0.000 1.236 291 G CA -0.696 44.427 45.100 0.039 0.000 0.969 291 G HN -0.030 8.283 8.290 0.039 0.000 0.504 292 Q N -0.497 119.326 119.800 0.038 0.000 1.596 292 Q HA -0.116 nan 4.340 nan 0.000 0.476 292 Q C 0.020 176.043 176.000 0.037 0.000 0.959 292 Q CA 1.009 56.836 55.803 0.039 0.000 0.901 292 Q CB 0.417 29.176 28.738 0.035 0.000 0.932 292 Q HN -0.040 8.251 8.270 0.034 0.000 0.389 293 S N -1.999 113.720 115.700 0.032 0.000 3.578 293 S HA -0.302 nan 4.470 nan 0.000 0.449 293 S C -1.117 173.500 174.600 0.028 0.000 0.853 293 S CA 0.740 58.957 58.200 0.027 0.000 1.348 293 S CB -0.976 62.239 63.200 0.024 0.000 0.907 293 S HN -0.095 8.234 8.310 0.031 0.000 0.627 294 D N 0.589 121.009 120.400 0.033 0.000 3.032 294 D HA -0.067 nan 4.640 nan 0.000 0.117 294 D C -2.160 174.188 176.300 0.081 0.000 0.793 294 D CA -0.078 53.945 54.000 0.038 0.000 1.689 294 D CB 0.380 41.198 40.800 0.029 0.000 3.776 294 D HN -0.355 8.036 8.370 0.034 0.000 0.884 295 P HA -0.090 nan 4.420 nan 0.000 0.216 295 P C 0.480 177.957 177.300 0.295 0.000 1.153 295 P CA 1.579 64.792 63.100 0.189 0.000 0.848 295 P CB 0.326 32.157 31.700 0.218 0.000 0.787 296 F N -3.690 116.262 119.950 0.004 0.000 2.084 296 F HA -0.340 nan 4.527 nan 0.000 0.296 296 F C 2.289 178.089 175.800 0.001 0.000 1.111 296 F CA 2.378 60.379 58.000 0.002 0.000 1.224 296 F CB 0.030 39.032 39.000 0.002 0.000 0.991 296 F HN -0.903 7.749 8.300 0.438 -0.089 0.471 297 L N -2.040 119.315 121.223 0.221 0.000 2.046 297 L HA -0.351 nan 4.340 nan 0.000 0.208 297 L C 2.457 179.372 176.870 0.075 0.000 1.077 297 L CA 3.268 58.177 54.840 0.115 0.000 0.747 297 L CB -1.179 40.932 42.059 0.085 0.000 0.896 297 L HN -0.231 8.428 8.230 0.233 -0.289 0.432 298 G N -1.509 107.339 108.800 0.079 0.000 2.459 298 G HA2 -0.460 nan 3.960 nan 0.000 0.217 298 G HA3 -0.460 nan 3.960 nan 0.000 0.217 298 G C 1.031 175.949 174.900 0.029 0.000 1.183 298 G CA 2.250 47.380 45.100 0.051 0.000 0.776 298 G HN -0.385 7.959 8.290 0.104 0.009 0.552 299 M N 2.280 121.898 119.600 0.029 0.000 2.117 299 M HA -0.277 nan 4.480 nan 0.000 0.262 299 M C 1.985 178.270 176.300 -0.026 0.000 1.065 299 M CA 2.200 57.494 55.300 -0.011 0.000 1.114 299 M CB -0.161 32.412 32.600 -0.045 0.000 1.361 299 M HN -0.646 7.662 8.290 0.030 0.000 0.408 300 I N -0.711 119.848 120.570 -0.019 0.000 2.286 300 I HA -0.645 nan 4.170 nan 0.000 0.248 300 I C 2.031 178.136 176.117 -0.020 0.000 1.115 300 I CA 3.760 65.046 61.300 -0.025 0.000 1.392 300 I CB -0.373 37.623 38.000 -0.006 0.000 1.065 300 I HN 0.079 8.290 8.210 0.003 0.000 0.418 301 M N -1.198 118.397 119.600 -0.009 0.000 2.099 301 M HA -0.381 nan 4.480 nan 0.000 0.262 301 M C 2.373 178.655 176.300 -0.029 0.000 1.067 301 M CA 4.335 59.624 55.300 -0.019 0.000 1.124 301 M CB -0.260 32.334 32.600 -0.008 0.000 1.353 301 M HN 0.161 8.347 8.290 0.005 0.106 0.410 302 G N -2.553 106.233 108.800 -0.022 0.000 2.443 302 G HA2 -0.200 nan 3.960 nan 0.000 0.219 302 G HA3 -0.200 nan 3.960 nan 0.000 0.219 302 G C 1.271 176.155 174.900 -0.026 0.000 1.131 302 G CA 1.711 46.796 45.100 -0.025 0.000 0.775 302 G HN -0.137 8.145 8.290 -0.014 0.000 0.547 303 L N -0.947 120.259 121.223 -0.028 0.000 2.446 303 L HA 0.088 nan 4.340 nan 0.000 0.219 303 L C 1.025 177.879 176.870 -0.028 0.000 1.116 303 L CA 0.698 55.520 54.840 -0.029 0.000 0.844 303 L CB 0.354 42.391 42.059 -0.037 0.000 0.970 303 L HN -0.443 7.617 8.230 -0.029 0.152 0.457 304 G N -3.548 105.233 108.800 -0.031 0.000 3.393 304 G HA2 0.233 nan 3.960 nan 0.000 0.255 304 G HA3 0.233 nan 3.960 nan 0.000 0.255 304 G C 0.107 174.986 174.900 -0.035 0.000 1.097 304 G CA -0.753 44.327 45.100 -0.032 0.000 0.780 304 G HN -0.477 7.682 8.290 -0.032 0.112 0.540 305 G N 0.064 108.843 108.800 -0.034 0.000 2.131 305 G HA2 -0.299 nan 3.960 nan 0.000 0.201 305 G HA3 -0.299 nan 3.960 nan 0.000 0.201 305 G C -0.149 174.706 174.900 -0.075 0.000 1.000 305 G CA -0.432 44.645 45.100 -0.038 0.000 0.680 305 G HN -0.609 7.607 8.290 -0.030 0.056 0.514 306 G N -1.503 107.248 108.800 -0.080 0.000 2.699 306 G HA2 -0.013 nan 3.960 nan 0.000 0.246 306 G HA3 -0.013 nan 3.960 nan 0.000 0.246 306 G C 0.074 174.864 174.900 -0.184 0.000 1.219 306 G CA -1.126 43.909 45.100 -0.108 0.000 0.866 306 G HN -0.176 8.077 8.290 -0.062 0.000 0.572 307 M N -1.066 118.379 119.600 -0.258 0.000 2.261 307 M HA -0.273 nan 4.480 nan 0.000 0.350 307 M C -0.824 175.137 176.300 -0.566 0.000 1.343 307 M CA 0.164 55.153 55.300 -0.518 0.000 1.003 307 M CB -0.557 31.611 32.600 -0.721 0.000 1.848 307 M HN -0.063 8.111 8.290 -0.193 0.000 0.456 308 D N 5.125 125.160 120.400 -0.608 0.000 2.389 308 D HA 0.256 nan 4.640 nan 0.000 0.256 308 D C -1.498 174.583 176.300 -0.365 0.000 1.239 308 D CA -0.914 52.859 54.000 -0.378 0.000 0.925 308 D CB 0.509 41.197 40.800 -0.186 0.000 1.145 308 D HN 0.402 8.795 8.370 -0.648 -0.412 0.542 309 F N 1.237 121.162 119.950 -0.043 0.000 2.374 309 F HA 0.042 nan 4.527 nan 0.000 0.291 309 F C 0.583 176.368 175.800 -0.026 0.000 1.084 309 F CA 1.585 59.561 58.000 -0.041 0.000 1.413 309 F CB 0.768 39.750 39.000 -0.030 0.000 1.099 309 F HN 0.217 8.413 8.300 -0.174 0.000 0.534 310 D N -3.572 116.934 120.400 0.176 0.000 2.449 310 D HA 0.202 nan 4.640 nan 0.000 0.210 310 D C 0.478 176.813 176.300 0.059 0.000 1.094 310 D CA -0.115 53.947 54.000 0.103 0.000 0.846 310 D CB 1.098 41.956 40.800 0.098 0.000 1.003 310 D HN 0.019 8.490 8.370 0.168 0.000 0.504 311 S N 1.304 117.031 115.700 0.044 0.000 2.617 311 S HA 0.019 nan 4.470 nan 0.000 0.255 311 S C 1.775 176.397 174.600 0.037 0.000 1.318 311 S CA 0.333 58.553 58.200 0.033 0.000 0.978 311 S CB 1.841 65.055 63.200 0.023 0.000 0.961 311 S HN -0.546 8.004 8.310 0.039 -0.216 0.582 312 K N 0.703 121.121 120.400 0.030 0.000 2.362 312 K HA -0.142 nan 4.320 nan 0.000 0.200 312 K C 0.789 177.413 176.600 0.041 0.000 1.046 312 K CA 2.016 58.321 56.287 0.030 0.000 0.952 312 K CB -0.159 32.353 32.500 0.019 0.000 0.753 312 K HN 0.376 8.641 8.250 0.025 0.000 0.466 313 K N -2.842 117.589 120.400 0.051 0.000 2.404 313 K HA -0.020 nan 4.320 nan 0.000 0.194 313 K C -0.289 176.413 176.600 0.170 0.000 1.023 313 K CA -0.747 55.590 56.287 0.082 0.000 1.094 313 K CB 0.511 33.051 32.500 0.067 0.000 0.841 313 K HN -0.488 7.733 8.250 0.043 0.055 0.523 314 A N 0.283 123.168 122.820 0.109 0.000 2.540 314 A HA -0.119 nan 4.320 nan 0.000 0.239 314 A C -0.847 176.834 177.584 0.163 0.000 1.061 314 A CA 1.492 53.576 52.037 0.078 0.000 0.758 314 A CB 0.231 19.254 19.000 0.038 0.000 0.991 314 A HN -0.554 7.463 8.150 0.073 0.177 0.502 315 Y N -2.828 117.454 120.300 -0.030 0.000 2.831 315 Y HA 0.197 nan 4.550 nan 0.000 0.296 315 Y C -1.472 174.401 175.900 -0.045 0.000 0.958 315 Y CA 0.050 58.131 58.100 -0.032 0.000 1.179 315 Y CB 1.339 39.777 38.460 -0.036 0.000 1.436 315 Y HN 0.324 8.427 8.280 -0.294 0.000 0.588 316 R N -3.644 116.517 120.500 -0.565 0.000 2.471 316 R HA 0.243 nan 4.340 nan 0.000 0.326 316 R C -1.434 174.691 176.300 -0.292 0.000 0.875 316 R CA -0.205 55.635 56.100 -0.433 0.000 1.102 316 R CB 1.360 31.296 30.300 -0.608 0.000 1.749 316 R HN -0.067 7.816 8.270 -0.645 0.000 0.487 317 D N 0.527 120.780 120.400 -0.245 0.000 2.192 317 D HA 0.607 nan 4.640 nan 0.000 0.246 317 D C -0.460 175.967 176.300 0.211 0.000 1.042 317 D CA -0.294 53.650 54.000 -0.093 0.000 0.847 317 D CB 2.498 43.070 40.800 -0.380 0.000 1.186 317 D HN -0.403 7.793 8.370 -0.290 0.000 0.461 318 V N 2.381 122.488 119.914 0.321 0.000 2.588 318 V HA 0.307 nan 4.120 nan 0.000 0.304 318 V C -1.783 174.391 176.094 0.134 0.000 1.042 318 V CA -1.393 61.052 62.300 0.242 0.000 0.877 318 V CB 3.959 35.846 31.823 0.107 0.000 0.996 318 V HN 0.735 9.086 8.190 0.267 0.000 0.425 319 A N 5.660 128.327 122.820 -0.255 0.000 2.318 319 A HA 0.705 nan 4.320 nan 0.000 0.324 319 A C -1.826 175.664 177.584 -0.155 0.000 1.170 319 A CA -1.335 50.388 52.037 -0.524 0.000 0.810 319 A CB 1.600 19.850 19.000 -1.250 0.000 1.198 319 A HN 0.021 8.060 8.150 -0.184 0.000 0.484 320 W N 5.703 126.868 121.300 -0.226 0.000 2.453 320 W HA 0.270 nan 4.660 nan 0.000 0.310 320 W C -2.509 173.925 176.519 -0.143 0.000 1.000 320 W CA -0.972 56.280 57.345 -0.155 0.000 1.367 320 W CB 2.205 31.593 29.460 -0.120 0.000 1.269 320 W HN 0.924 9.149 8.180 0.075 0.000 0.418 321 L N 6.889 127.892 121.223 -0.368 0.000 2.260 321 L HA 0.443 nan 4.340 nan 0.000 0.289 321 L C 0.035 176.650 176.870 -0.426 0.000 1.057 321 L CA -0.383 54.286 54.840 -0.284 0.000 0.811 321 L CB -0.854 41.049 42.059 -0.260 0.000 1.184 321 L HN 0.262 8.197 8.230 -0.491 0.000 0.429 322 G N 2.914 111.635 108.800 -0.131 0.000 2.317 322 G HA2 -0.114 nan 3.960 nan 0.000 0.293 322 G HA3 -0.114 nan 3.960 nan 0.000 0.293 322 G C -2.695 172.320 174.900 0.192 0.000 1.287 322 G CA -0.390 44.675 45.100 -0.058 0.000 0.850 322 G HN -0.021 8.161 8.290 0.025 0.124 0.515 323 E N -1.176 119.146 120.200 0.203 0.000 2.384 323 E HA 0.082 nan 4.350 nan 0.000 0.266 323 E C 1.027 177.734 176.600 0.177 0.000 1.012 323 E CA -0.292 56.206 56.400 0.163 0.000 0.901 323 E CB 0.510 30.282 29.700 0.121 0.000 0.967 323 E HN 0.052 8.512 8.360 0.165 0.000 0.435 324 C N 3.392 122.744 119.300 0.087 0.000 2.398 324 C HA -0.375 nan 4.460 nan 0.000 0.276 324 C C 1.573 176.534 174.990 -0.048 0.000 1.222 324 C CA 4.668 63.689 59.018 0.005 0.000 1.746 324 C CB -0.762 26.970 27.740 -0.014 0.000 2.039 324 C HN 0.798 9.075 8.230 0.078 0.000 0.470 325 D N -1.022 119.383 120.400 0.009 0.000 2.123 325 D HA -0.292 nan 4.640 nan 0.000 0.196 325 D C 2.063 178.347 176.300 -0.027 0.000 0.992 325 D CA 4.052 58.057 54.000 0.009 0.000 0.833 325 D CB -0.677 40.163 40.800 0.067 0.000 0.954 325 D HN 0.277 8.672 8.370 0.042 0.000 0.455 326 Q N -0.944 118.875 119.800 0.031 0.000 2.084 326 Q HA -0.255 nan 4.340 nan 0.000 0.202 326 Q C 2.296 178.161 176.000 -0.226 0.000 0.978 326 Q CA 2.975 58.813 55.803 0.058 0.000 0.844 326 Q CB -0.209 28.697 28.738 0.279 0.000 0.898 326 Q HN 0.177 8.421 8.270 0.077 0.073 0.426 327 G N -0.879 107.605 108.800 -0.526 0.000 2.418 327 G HA2 -0.348 nan 3.960 nan 0.000 0.217 327 G HA3 -0.348 nan 3.960 nan 0.000 0.217 327 G C 0.969 175.344 174.900 -0.875 0.000 1.158 327 G CA 2.133 46.416 45.100 -1.361 0.000 0.771 327 G HN 0.160 8.221 8.290 -0.194 0.113 0.545 328 C N 2.268 121.216 119.300 -0.586 0.000 2.450 328 C HA -0.113 nan 4.460 nan 0.000 0.279 328 C C 2.286 177.047 174.990 -0.383 0.000 1.335 328 C CA 3.326 61.942 59.018 -0.670 0.000 1.749 328 C CB -1.764 25.674 27.740 -0.504 0.000 1.963 328 C HN -0.031 7.943 8.230 -0.426 0.000 0.501 329 L N 0.268 121.356 121.223 -0.224 0.000 1.994 329 L HA -0.458 nan 4.340 nan 0.000 0.208 329 L C 1.838 178.630 176.870 -0.131 0.000 1.071 329 L CA 3.460 58.247 54.840 -0.088 0.000 0.745 329 L CB -0.611 41.428 42.059 -0.034 0.000 0.892 329 L HN -0.119 7.865 8.230 -0.235 0.105 0.431 330 A N -0.718 121.961 122.820 -0.235 0.000 1.873 330 A HA -0.372 nan 4.320 nan 0.000 0.218 330 A C 2.121 179.557 177.584 -0.246 0.000 1.193 330 A CA 3.152 55.058 52.037 -0.218 0.000 0.629 330 A CB -0.926 17.891 19.000 -0.306 0.000 0.826 330 A HN 0.035 8.000 8.150 -0.307 0.000 0.447 331 L N -2.234 118.757 121.223 -0.388 0.000 2.042 331 L HA -0.414 nan 4.340 nan 0.000 0.210 331 L C 2.036 178.801 176.870 -0.176 0.000 1.076 331 L CA 2.544 57.189 54.840 -0.325 0.000 0.749 331 L CB -0.194 41.575 42.059 -0.482 0.000 0.893 331 L HN -0.033 7.877 8.230 -0.534 0.000 0.432 332 A N -1.912 120.895 122.820 -0.021 0.000 1.933 332 A HA -0.421 nan 4.320 nan 0.000 0.218 332 A C 1.768 179.359 177.584 0.012 0.000 1.175 332 A CA 3.137 55.286 52.037 0.186 0.000 0.628 332 A CB -1.106 18.130 19.000 0.393 0.000 0.814 332 A HN 0.091 8.062 8.150 -0.119 0.107 0.444 333 E N -0.782 119.407 120.200 -0.018 0.000 2.077 333 E HA -0.287 nan 4.350 nan 0.000 0.193 333 E C 3.067 179.621 176.600 -0.077 0.000 0.989 333 E CA 2.878 59.265 56.400 -0.022 0.000 0.800 333 E CB -0.064 29.627 29.700 -0.016 0.000 0.746 333 E HN -0.381 7.948 8.360 -0.034 0.010 0.452 334 L N -0.778 120.372 121.223 -0.121 0.000 2.131 334 L HA -0.283 nan 4.340 nan 0.000 0.210 334 L C 1.934 178.677 176.870 -0.211 0.000 1.092 334 L CA 2.759 57.517 54.840 -0.137 0.000 0.759 334 L CB 0.080 42.058 42.059 -0.135 0.000 0.903 334 L HN -0.445 7.618 8.230 -0.130 0.089 0.435 335 L N -6.016 114.985 121.223 -0.371 0.000 2.554 335 L HA -0.009 nan 4.340 nan 0.000 0.226 335 L C 0.313 176.906 176.870 -0.462 0.000 1.137 335 L CA -0.017 54.436 54.840 -0.645 0.000 0.863 335 L CB 0.086 41.231 42.059 -1.523 0.000 0.985 335 L HN -0.473 7.427 8.230 -0.355 0.117 0.451 336 G N -2.953 105.734 108.800 -0.188 0.000 2.147 336 G HA2 -0.254 nan 3.960 nan 0.000 0.244 336 G HA3 -0.254 nan 3.960 nan 0.000 0.244 336 G C 0.353 175.393 174.900 0.234 0.000 1.005 336 G CA 0.638 45.750 45.100 0.020 0.000 0.713 336 G HN -0.408 7.578 8.290 -0.178 0.198 0.515 337 W N -2.500 118.811 121.300 0.017 0.000 3.005 337 W HA 0.314 nan 4.660 nan 0.000 0.374 337 W C 0.097 176.629 176.519 0.022 0.000 1.076 337 W CA -3.302 54.049 57.345 0.010 0.000 1.794 337 W CB -0.626 28.837 29.460 0.005 0.000 1.113 337 W HN 0.447 8.554 8.180 0.076 0.119 0.584 338 K N 2.828 123.353 120.400 0.208 0.000 2.015 338 K HA -0.558 nan 4.320 nan 0.000 0.216 338 K C 1.277 177.938 176.600 0.101 0.000 1.052 338 K CA 4.074 60.441 56.287 0.133 0.000 0.937 338 K CB -0.491 32.056 32.500 0.078 0.000 0.719 338 K HN -0.106 8.187 8.250 0.166 0.057 0.446 339 K N -2.406 118.042 120.400 0.080 0.000 2.057 339 K HA -0.306 nan 4.320 nan 0.000 0.206 339 K C 1.712 178.328 176.600 0.028 0.000 1.050 339 K CA 3.312 59.625 56.287 0.044 0.000 0.935 339 K CB -0.510 32.010 32.500 0.032 0.000 0.715 339 K HN -0.034 8.266 8.250 0.084 0.000 0.439 340 E N -0.122 120.100 120.200 0.037 0.000 2.085 340 E HA -0.294 nan 4.350 nan 0.000 0.194 340 E C 2.458 179.045 176.600 -0.023 0.000 0.994 340 E CA 2.842 59.232 56.400 -0.016 0.000 0.801 340 E CB -0.331 29.333 29.700 -0.060 0.000 0.743 340 E HN -0.289 8.113 8.360 0.071 0.000 0.453 341 L N -0.638 120.609 121.223 0.040 0.000 2.027 341 L HA -0.344 nan 4.340 nan 0.000 0.206 341 L C 1.549 178.417 176.870 -0.003 0.000 1.074 341 L CA 3.078 57.950 54.840 0.053 0.000 0.745 341 L CB -0.359 41.803 42.059 0.171 0.000 0.898 341 L HN 0.029 8.312 8.230 0.098 0.006 0.433 342 E N -0.476 119.730 120.200 0.010 0.000 2.065 342 E HA -0.509 nan 4.350 nan 0.000 0.201 342 E C 2.136 178.693 176.600 -0.072 0.000 1.016 342 E CA 3.573 59.959 56.400 -0.022 0.000 0.818 342 E CB -0.472 29.228 29.700 0.000 0.000 0.749 342 E HN 0.122 8.510 8.360 0.046 0.000 0.453 343 D N -1.359 119.003 120.400 -0.064 0.000 2.178 343 D HA -0.218 nan 4.640 nan 0.000 0.202 343 D C 2.713 178.932 176.300 -0.135 0.000 0.974 343 D CA 3.012 56.962 54.000 -0.083 0.000 0.841 343 D CB -0.309 40.454 40.800 -0.061 0.000 0.953 343 D HN 0.190 8.536 8.370 -0.041 0.000 0.478 344 L N 0.781 121.911 121.223 -0.155 0.000 2.005 344 L HA -0.246 nan 4.340 nan 0.000 0.207 344 L C 1.583 178.181 176.870 -0.452 0.000 1.072 344 L CA 3.260 57.962 54.840 -0.230 0.000 0.744 344 L CB -0.247 41.713 42.059 -0.165 0.000 0.895 344 L HN -0.335 7.687 8.230 -0.116 0.139 0.433 345 V N -0.396 119.224 119.914 -0.490 0.000 2.261 345 V HA -0.529 nan 4.120 nan 0.000 0.246 345 V C 2.104 177.844 176.094 -0.590 0.000 1.047 345 V CA 4.736 66.575 62.300 -0.768 0.000 1.015 345 V CB -1.083 30.462 31.823 -0.463 0.000 0.642 345 V HN 0.251 8.257 8.190 -0.307 0.000 0.446 346 R N -1.069 119.241 120.500 -0.316 0.000 2.083 346 R HA -0.418 nan 4.340 nan 0.000 0.237 346 R C 2.001 178.218 176.300 -0.138 0.000 1.137 346 R CA 3.743 59.737 56.100 -0.177 0.000 0.951 346 R CB -0.164 30.076 30.300 -0.100 0.000 0.851 346 R HN -0.194 7.922 8.270 -0.257 0.000 0.434 347 R N -1.407 119.000 120.500 -0.155 0.000 2.092 347 R HA -0.274 nan 4.340 nan 0.000 0.231 347 R C 2.208 178.452 176.300 -0.093 0.000 1.119 347 R CA 3.085 59.122 56.100 -0.105 0.000 0.970 347 R CB -0.297 29.945 30.300 -0.097 0.000 0.864 347 R HN -0.164 7.891 8.270 -0.181 0.106 0.440 348 E N -1.552 118.543 120.200 -0.175 0.000 2.107 348 E HA -0.211 nan 4.350 nan 0.000 0.191 348 E C 2.864 179.508 176.600 0.073 0.000 0.982 348 E CA 2.573 58.930 56.400 -0.072 0.000 0.809 348 E CB -0.533 29.054 29.700 -0.188 0.000 0.756 348 E HN 0.038 8.210 8.360 -0.313 0.000 0.459 349 H N -0.119 118.880 119.070 -0.119 0.000 2.387 349 H HA -0.175 nan 4.556 nan 0.000 0.299 349 H C 2.117 177.397 175.328 -0.081 0.000 1.090 349 H CA 2.521 58.530 56.048 -0.065 0.000 1.332 349 H CB -0.492 29.245 29.762 -0.042 0.000 1.386 349 H HN 0.072 8.302 8.280 -0.083 0.000 0.516 350 A N -1.399 121.455 122.820 0.056 0.000 1.930 350 A HA -0.248 nan 4.320 nan 0.000 0.217 350 A C 2.125 179.698 177.584 -0.018 0.000 1.175 350 A CA 3.159 55.199 52.037 0.005 0.000 0.627 350 A CB -0.978 18.020 19.000 -0.003 0.000 0.815 350 A HN -0.223 7.941 8.150 0.040 0.011 0.443 351 S N -0.226 115.469 115.700 -0.010 0.000 2.382 351 S HA -0.311 nan 4.470 nan 0.000 0.228 351 S C 2.042 176.613 174.600 -0.048 0.000 1.027 351 S CA 4.308 62.505 58.200 -0.006 0.000 0.991 351 S CB -0.326 62.891 63.200 0.029 0.000 0.823 351 S HN -0.505 7.717 8.310 0.001 0.089 0.469 352 I N 1.486 121.988 120.570 -0.115 0.000 2.179 352 I HA -0.452 nan 4.170 nan 0.000 0.242 352 I C 1.456 177.398 176.117 -0.293 0.000 1.088 352 I CA 3.863 64.956 61.300 -0.344 0.000 1.357 352 I CB -0.322 37.324 38.000 -0.590 0.000 1.051 352 I HN -0.299 7.776 8.210 -0.066 0.096 0.409 353 D N -0.397 119.893 120.400 -0.182 0.000 2.104 353 D HA -0.226 nan 4.640 nan 0.000 0.194 353 D C 1.484 177.739 176.300 -0.074 0.000 0.994 353 D CA 2.783 56.710 54.000 -0.121 0.000 0.830 353 D CB -0.102 40.654 40.800 -0.073 0.000 0.959 353 D HN -0.394 7.818 8.370 -0.144 0.072 0.452 354 A N -2.965 119.824 122.820 -0.051 0.000 2.019 354 A HA -0.294 nan 4.320 nan 0.000 0.219 354 A C 0.322 177.898 177.584 -0.012 0.000 1.164 354 A CA 1.324 53.347 52.037 -0.023 0.000 0.644 354 A CB 0.338 19.332 19.000 -0.011 0.000 0.805 354 A HN -0.235 7.882 8.150 -0.053 0.000 0.449 355 Q N -5.184 114.603 119.800 -0.020 0.000 3.147 355 Q HA -0.431 nan 4.340 nan 0.000 0.202 355 Q C -0.459 175.568 176.000 0.044 0.000 2.797 355 Q CA 1.559 57.374 55.803 0.019 0.000 0.245 355 Q CB -1.256 27.502 28.738 0.034 0.000 0.196 355 Q HN 0.050 8.117 8.270 -0.058 0.169 0.449 356 S N 0.000 115.720 115.700 0.033 0.000 2.498 356 S HA 0.000 nan 4.470 nan 0.000 0.327 356 S CA 0.000 58.222 58.200 0.037 0.000 1.107 356 S CB 0.000 63.217 63.200 0.028 0.000 0.593 356 S HN 0.000 8.339 8.310 0.048 0.000 0.517