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 2qt5_1_B DATA FIRST_RESID 47 DATA SEQUENCE SFKGSTVVEL MKKEGTTLGL TVSGGIDKDG KPRVSNLRQG GIAARSDQLD DATA SEQUENCE VGDYIKAVNG INLAKFRHDE IISLLKNVGE RVVLEVEYEL PPVSIQGSSV DATA SEQUENCE MFRTVEVTLH KEGNTFGFVI RGGAHDDRNK SRPVVITCVR PGGPADREGT DATA SEQUENCE IKPGDRLLSV DGIRLLGTTH AEAMSILKQC GQEATLLIEY DVS 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 47 S HA 0.000 nan 4.470 nan 0.000 0.327 47 S C 0.000 174.593 174.600 -0.012 0.000 1.055 47 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 47 S CB 0.000 63.211 63.200 0.018 0.000 0.593 48 F N 2.734 122.628 119.950 -0.092 0.000 2.504 48 F HA 0.529 5.058 4.527 0.003 0.000 0.369 48 F C 0.520 176.230 175.800 -0.150 0.000 1.082 48 F CA 0.404 58.329 58.000 -0.125 0.000 1.216 48 F CB 0.509 39.425 39.000 -0.140 0.000 1.108 48 F HN 0.479 nan 8.300 nan 0.000 0.554 49 K N 4.135 124.153 120.400 -0.636 0.000 2.238 49 K HA 0.555 4.877 4.320 0.004 0.000 0.239 49 K C 0.055 176.234 176.600 -0.703 0.000 0.987 49 K CA -0.786 55.199 56.287 -0.503 0.000 0.857 49 K CB 1.393 33.635 32.500 -0.430 0.000 1.154 49 K HN 0.734 nan 8.250 nan 0.000 0.439 50 G N 0.120 108.429 108.800 -0.818 0.000 2.502 50 G HA2 0.438 4.400 3.960 0.004 0.000 0.305 50 G HA3 0.438 4.400 3.960 0.004 0.000 0.305 50 G C -0.624 173.725 174.900 -0.919 0.000 1.190 50 G CA -0.373 44.181 45.100 -0.910 0.000 0.933 50 G HN 0.535 nan 8.290 nan 0.000 0.503 51 S N -1.626 113.837 115.700 -0.395 0.000 2.564 51 S HA 0.817 5.290 4.470 0.004 0.000 0.274 51 S C -0.661 173.967 174.600 0.047 0.000 1.124 51 S CA -0.541 57.579 58.200 -0.134 0.000 0.869 51 S CB 2.232 65.369 63.200 -0.106 0.000 1.105 51 S HN 0.962 nan 8.310 nan 0.000 0.472 52 T N 0.144 114.757 114.554 0.098 0.000 2.816 52 T HA 0.643 4.996 4.350 0.004 0.000 0.299 52 T C -1.834 172.922 174.700 0.095 0.000 1.230 52 T CA -0.473 61.698 62.100 0.118 0.000 1.007 52 T CB 1.507 70.457 68.868 0.137 0.000 1.289 52 T HN 0.799 nan 8.240 nan 0.000 0.508 53 V N 2.440 122.411 119.914 0.096 0.000 2.495 53 V HA 0.700 4.823 4.120 0.004 0.000 0.298 53 V C -0.575 175.554 176.094 0.058 0.000 1.031 53 V CA -0.596 61.740 62.300 0.061 0.000 0.871 53 V CB 1.686 33.536 31.823 0.046 0.000 0.988 53 V HN 0.736 nan 8.190 nan 0.000 0.432 54 V N 4.400 124.337 119.914 0.038 0.000 2.444 54 V HA 0.446 4.568 4.120 0.004 0.000 0.294 54 V C -0.261 175.837 176.094 0.008 0.000 1.022 54 V CA -0.698 61.617 62.300 0.026 0.000 0.850 54 V CB 1.769 33.606 31.823 0.024 0.000 0.992 54 V HN 0.913 nan 8.190 nan 0.000 0.426 55 E N 5.523 125.723 120.200 0.000 0.000 2.156 55 E HA 0.622 4.974 4.350 0.004 0.000 0.279 55 E C -1.254 175.336 176.600 -0.016 0.000 0.965 55 E CA -0.543 55.852 56.400 -0.009 0.000 0.789 55 E CB 2.312 32.006 29.700 -0.010 0.000 1.098 55 E HN 0.491 nan 8.360 nan 0.000 0.397 56 L N 3.283 124.495 121.223 -0.018 0.000 2.341 56 L HA 0.448 4.790 4.340 0.004 0.000 0.278 56 L C -0.399 176.458 176.870 -0.023 0.000 1.005 56 L CA -1.006 53.821 54.840 -0.022 0.000 0.818 56 L CB 1.373 43.419 42.059 -0.022 0.000 1.259 56 L HN 0.403 nan 8.230 nan 0.000 0.418 57 M N 3.331 122.916 119.600 -0.024 0.000 2.080 57 M HA 0.331 4.814 4.480 0.004 0.000 0.350 57 M C -0.143 176.143 176.300 -0.022 0.000 1.173 57 M CA -0.374 54.913 55.300 -0.023 0.000 1.052 57 M CB 0.996 33.581 32.600 -0.024 0.000 1.577 57 M HN 0.434 nan 8.290 nan 0.000 0.455 58 K N 2.234 122.622 120.400 -0.020 0.000 2.355 58 K HA 0.186 4.509 4.320 0.004 0.000 0.270 58 K C -0.058 176.532 176.600 -0.018 0.000 1.003 58 K CA 0.078 56.353 56.287 -0.019 0.000 0.957 58 K CB 0.991 33.480 32.500 -0.019 0.000 0.939 58 K HN 0.448 nan 8.250 nan 0.000 0.482 59 K N 2.690 123.080 120.400 -0.017 0.000 2.450 59 K HA 0.116 4.439 4.320 0.004 0.000 0.257 59 K C -1.096 175.496 176.600 -0.013 0.000 0.953 59 K CA -0.606 55.672 56.287 -0.015 0.000 0.844 59 K CB 1.061 33.552 32.500 -0.015 0.000 1.103 59 K HN 0.309 nan 8.250 nan 0.000 0.429 60 E N 1.613 121.806 120.200 -0.012 0.000 2.417 60 E HA 0.165 4.517 4.350 0.004 0.000 0.261 60 E C 0.928 177.523 176.600 -0.010 0.000 1.000 60 E CA 1.539 57.933 56.400 -0.011 0.000 0.919 60 E CB 0.936 30.630 29.700 -0.010 0.000 0.955 60 E HN 0.841 nan 8.360 nan 0.000 0.455 61 G N 2.296 111.090 108.800 -0.009 0.000 2.201 61 G HA2 -0.231 3.731 3.960 0.004 0.000 0.212 61 G HA3 -0.231 3.731 3.960 0.004 0.000 0.212 61 G C 0.378 175.273 174.900 -0.008 0.000 0.994 61 G CA 0.186 45.282 45.100 -0.008 0.000 0.644 61 G HN 0.835 nan 8.290 nan 0.000 0.508 62 T N -1.224 113.324 114.554 -0.009 0.000 2.901 62 T HA 0.764 5.116 4.350 0.004 0.000 0.293 62 T C 0.294 174.987 174.700 -0.011 0.000 1.084 62 T CA 0.495 62.590 62.100 -0.010 0.000 1.008 62 T CB 1.995 70.857 68.868 -0.010 0.000 1.170 62 T HN 1.116 nan 8.240 nan 0.000 0.509 63 T N -0.461 114.086 114.554 -0.011 0.000 2.810 63 T HA 0.462 4.815 4.350 0.004 0.000 0.277 63 T C 1.293 175.984 174.700 -0.014 0.000 0.973 63 T CA -0.976 61.117 62.100 -0.012 0.000 0.949 63 T CB 0.274 69.136 68.868 -0.010 0.000 1.075 63 T HN 0.524 nan 8.240 nan 0.000 0.537 64 L N 0.306 121.519 121.223 -0.016 0.000 2.418 64 L HA 0.256 4.599 4.340 0.004 0.000 0.218 64 L C 2.000 178.861 176.870 -0.015 0.000 1.125 64 L CA 0.624 55.454 54.840 -0.017 0.000 0.835 64 L CB -0.792 41.255 42.059 -0.021 0.000 0.953 64 L HN 1.203 nan 8.230 nan 0.000 0.454 65 G N 1.379 110.171 108.800 -0.013 0.000 2.225 65 G HA2 -0.282 3.681 3.960 0.004 0.000 0.264 65 G HA3 -0.282 3.681 3.960 0.004 0.000 0.264 65 G C -0.428 174.466 174.900 -0.010 0.000 1.060 65 G CA 0.247 45.341 45.100 -0.010 0.000 0.833 65 G HN 0.176 nan 8.290 nan 0.000 0.498 66 L N 1.189 122.405 121.223 -0.011 0.000 2.343 66 L HA 0.781 5.123 4.340 0.004 0.000 0.278 66 L C 0.131 176.997 176.870 -0.007 0.000 0.996 66 L CA -0.410 54.423 54.840 -0.012 0.000 0.831 66 L CB 1.866 43.915 42.059 -0.017 0.000 1.232 66 L HN 0.087 nan 8.230 nan 0.000 0.413 67 T N 4.394 118.946 114.554 -0.002 0.000 2.795 67 T HA 0.668 5.021 4.350 0.004 0.000 0.282 67 T C -0.555 174.155 174.700 0.016 0.000 0.980 67 T CA -0.418 61.689 62.100 0.011 0.000 1.012 67 T CB 1.485 70.361 68.868 0.013 0.000 0.936 67 T HN 0.344 nan 8.240 nan 0.000 0.457 68 V N 3.326 123.266 119.914 0.042 0.000 2.540 68 V HA 0.676 4.799 4.120 0.004 0.000 0.302 68 V C 0.141 176.334 176.094 0.165 0.000 1.035 68 V CA -0.840 61.493 62.300 0.056 0.000 0.873 68 V CB 1.921 33.750 31.823 0.011 0.000 0.992 68 V HN 1.062 nan 8.190 nan 0.000 0.428 69 S N 3.144 118.917 115.700 0.121 0.000 2.664 69 S HA 1.006 5.478 4.470 0.004 0.000 0.304 69 S C 0.032 174.727 174.600 0.159 0.000 1.099 69 S CA 0.105 58.383 58.200 0.130 0.000 1.003 69 S CB 1.906 65.118 63.200 0.020 0.000 1.092 69 S HN 2.341 nan 8.310 nan 0.000 0.525 70 G N -0.567 108.322 108.800 0.149 0.000 2.655 70 G HA2 0.473 4.435 3.960 0.004 0.000 0.680 70 G HA3 0.473 4.435 3.960 0.004 0.000 0.680 70 G C 0.002 175.042 174.900 0.233 0.000 1.302 70 G CA -0.339 44.849 45.100 0.147 0.000 0.872 70 G HN 2.618 nan 8.290 nan 0.000 0.540 71 G N -2.064 106.835 108.800 0.164 0.000 2.333 71 G HA2 0.480 4.442 3.960 0.004 0.000 0.330 71 G HA3 0.480 4.442 3.960 0.004 0.000 0.330 71 G C 0.565 175.536 174.900 0.119 0.000 1.465 71 G CA 0.096 45.294 45.100 0.164 0.000 0.996 71 G HN 1.923 nan 8.290 nan 0.000 0.655 72 I N 0.033 120.668 120.570 0.108 0.000 2.567 72 I HA -0.001 4.172 4.170 0.004 0.000 0.257 72 I C 1.954 178.104 176.117 0.055 0.000 1.184 72 I CA 2.109 63.451 61.300 0.070 0.000 1.451 72 I CB 0.107 38.138 38.000 0.052 0.000 1.089 72 I HN 0.539 nan 8.210 nan 0.000 0.441 73 D N -0.737 119.702 120.400 0.066 0.000 2.342 73 D HA 0.052 4.695 4.640 0.004 0.000 0.221 73 D C 0.261 176.586 176.300 0.040 0.000 1.101 73 D CA 0.098 54.127 54.000 0.049 0.000 0.837 73 D CB -0.006 40.827 40.800 0.054 0.000 0.938 73 D HN 0.103 nan 8.370 nan 0.000 0.508 74 K N 0.189 120.617 120.400 0.045 0.000 2.352 74 K HA 0.233 4.556 4.320 0.004 0.000 0.240 74 K C 0.433 177.050 176.600 0.028 0.000 1.017 74 K CA -0.700 55.601 56.287 0.025 0.000 0.851 74 K CB 1.457 33.968 32.500 0.018 0.000 1.261 74 K HN -0.307 nan 8.250 nan 0.000 0.451 75 D N 0.426 120.837 120.400 0.017 0.000 2.144 75 D HA -0.042 4.601 4.640 0.004 0.000 0.200 75 D C 0.792 177.116 176.300 0.041 0.000 0.978 75 D CA 1.154 55.168 54.000 0.023 0.000 0.833 75 D CB 0.052 40.861 40.800 0.015 0.000 0.961 75 D HN 0.634 nan 8.370 nan 0.000 0.470 76 G N -0.155 108.675 108.800 0.050 0.000 2.434 76 G HA2 0.422 4.385 3.960 0.004 0.000 0.330 76 G HA3 0.422 4.385 3.960 0.004 0.000 0.330 76 G C -0.262 174.705 174.900 0.110 0.000 1.155 76 G CA -0.556 44.595 45.100 0.086 0.000 0.917 76 G HN -0.110 nan 8.290 nan 0.000 0.493 77 K N 0.798 121.295 120.400 0.163 0.000 2.138 77 K HA 0.248 4.571 4.320 0.004 0.000 0.251 77 K C -2.263 174.457 176.600 0.200 0.000 1.015 77 K CA -1.156 55.239 56.287 0.179 0.000 0.917 77 K CB 0.677 33.289 32.500 0.186 0.000 1.021 77 K HN 0.199 nan 8.250 nan 0.000 0.485 78 P HA 0.013 nan 4.420 nan 0.000 0.263 78 P C -1.080 176.286 177.300 0.111 0.000 1.195 78 P CA 0.458 63.634 63.100 0.126 0.000 0.762 78 P CB 0.535 32.290 31.700 0.092 0.000 0.799 79 R N 2.178 122.694 120.500 0.027 0.000 2.643 79 R HA 0.396 4.738 4.340 0.004 0.000 0.269 79 R C -1.428 174.832 176.300 -0.068 0.000 1.037 79 R CA -0.893 55.150 56.100 -0.096 0.000 0.894 79 R CB 1.634 31.813 30.300 -0.203 0.000 1.238 79 R HN 0.113 nan 8.270 nan 0.000 0.459 80 V N 3.655 123.513 119.914 -0.093 0.000 2.446 80 V HA 0.036 4.159 4.120 0.004 0.000 0.276 80 V C 1.159 177.213 176.094 -0.066 0.000 1.030 80 V CA 0.732 62.996 62.300 -0.060 0.000 1.033 80 V CB 1.022 32.814 31.823 -0.051 0.000 0.993 80 V HN 0.976 nan 8.190 nan 0.000 0.477 81 S N 3.148 118.827 115.700 -0.036 0.000 2.505 81 S HA 0.206 4.679 4.470 0.004 0.000 0.216 81 S C 0.469 175.056 174.600 -0.021 0.000 1.018 81 S CA -0.036 58.145 58.200 -0.032 0.000 0.911 81 S CB 0.069 63.258 63.200 -0.017 0.000 0.818 81 S HN 0.722 nan 8.310 nan 0.000 0.497 82 N N -0.489 118.203 118.700 -0.015 0.000 2.446 82 N HA 0.515 5.258 4.740 0.004 0.000 0.272 82 N C -2.250 173.254 175.510 -0.010 0.000 1.127 82 N CA -0.556 52.488 53.050 -0.010 0.000 0.896 82 N CB 1.477 39.961 38.487 -0.005 0.000 1.658 82 N HN 0.178 nan 8.380 nan 0.000 0.483 83 L N 2.073 123.291 121.223 -0.009 0.000 2.372 83 L HA 0.530 4.872 4.340 0.004 0.000 0.274 83 L C 0.221 177.087 176.870 -0.006 0.000 0.988 83 L CA -0.788 54.047 54.840 -0.008 0.000 0.833 83 L CB 1.737 43.791 42.059 -0.009 0.000 1.236 83 L HN 0.454 nan 8.230 nan 0.000 0.410 84 R N 2.523 123.019 120.500 -0.006 0.000 2.401 84 R HA 0.060 4.402 4.340 0.004 0.000 0.299 84 R C 0.022 176.319 176.300 -0.005 0.000 1.064 84 R CA -0.540 55.557 56.100 -0.005 0.000 1.000 84 R CB 0.686 30.983 30.300 -0.005 0.000 0.973 84 R HN 0.545 nan 8.270 nan 0.000 0.438 85 Q N 3.107 122.905 119.800 -0.003 0.000 2.398 85 Q HA -0.055 4.287 4.340 0.004 0.000 0.329 85 Q C 0.920 176.917 176.000 -0.004 0.000 1.079 85 Q CA 1.942 57.744 55.803 -0.002 0.000 1.041 85 Q CB 0.219 28.956 28.738 -0.001 0.000 1.084 85 Q HN 0.888 nan 8.270 nan 0.000 0.386 86 G N 2.269 111.066 108.800 -0.005 0.000 2.205 86 G HA2 -0.253 3.710 3.960 0.004 0.000 0.261 86 G HA3 -0.253 3.710 3.960 0.004 0.000 0.261 86 G C 0.464 175.357 174.900 -0.010 0.000 0.980 86 G CA 0.104 45.200 45.100 -0.007 0.000 0.632 86 G HN 1.086 nan 8.290 nan 0.000 0.533 87 G N -0.569 108.225 108.800 -0.010 0.000 2.634 87 G HA2 0.520 4.482 3.960 0.004 0.000 0.255 87 G HA3 0.520 4.482 3.960 0.004 0.000 0.255 87 G C 1.265 176.155 174.900 -0.016 0.000 1.205 87 G CA -0.096 44.997 45.100 -0.013 0.000 0.884 87 G HN 0.390 nan 8.290 nan 0.000 0.549 88 I N 0.931 121.491 120.570 -0.018 0.000 2.208 88 I HA -0.253 3.919 4.170 0.004 0.000 0.245 88 I C 3.067 179.170 176.117 -0.023 0.000 1.097 88 I CA 1.739 63.026 61.300 -0.022 0.000 1.363 88 I CB -0.133 37.854 38.000 -0.022 0.000 1.051 88 I HN 0.535 nan 8.210 nan 0.000 0.413 89 A N 0.509 123.317 122.820 -0.020 0.000 1.873 89 A HA -0.104 4.219 4.320 0.004 0.000 0.215 89 A C 2.546 180.119 177.584 -0.019 0.000 1.186 89 A CA 1.647 53.673 52.037 -0.019 0.000 0.616 89 A CB -0.895 18.095 19.000 -0.017 0.000 0.823 89 A HN 0.411 nan 8.150 nan 0.000 0.442 90 A N -0.138 122.672 122.820 -0.016 0.000 1.908 90 A HA -0.182 4.141 4.320 0.004 0.000 0.218 90 A C 2.203 179.775 177.584 -0.020 0.000 1.181 90 A CA 1.586 53.614 52.037 -0.014 0.000 0.627 90 A CB -0.455 18.540 19.000 -0.009 0.000 0.818 90 A HN 0.523 nan 8.150 nan 0.000 0.445 91 R N 0.190 120.675 120.500 -0.025 0.000 2.307 91 R HA -0.036 4.307 4.340 0.004 0.000 0.199 91 R C 2.249 178.518 176.300 -0.051 0.000 1.000 91 R CA 0.961 57.039 56.100 -0.035 0.000 1.023 91 R CB -0.200 30.080 30.300 -0.034 0.000 0.908 91 R HN 0.744 nan 8.270 nan 0.000 0.473 92 S N 0.333 116.006 115.700 -0.045 0.000 2.453 92 S HA -0.116 4.357 4.470 0.004 0.000 0.231 92 S C 0.454 175.015 174.600 -0.064 0.000 1.005 92 S CA 0.620 58.788 58.200 -0.053 0.000 0.949 92 S CB 0.089 63.267 63.200 -0.037 0.000 0.774 92 S HN 0.244 nan 8.310 nan 0.000 0.510 93 D N 0.753 121.121 120.400 -0.054 0.000 2.837 93 D HA -0.165 4.478 4.640 0.004 0.000 0.230 93 D C 0.212 176.489 176.300 -0.039 0.000 1.152 93 D CA 1.141 55.107 54.000 -0.057 0.000 0.736 93 D CB -1.487 39.242 40.800 -0.118 0.000 1.084 93 D HN 0.708 nan 8.370 nan 0.000 0.429 94 Q N -0.887 118.901 119.800 -0.020 0.000 2.140 94 Q HA 0.337 4.679 4.340 0.004 0.000 0.227 94 Q C 0.320 176.323 176.000 0.006 0.000 0.798 94 Q CA 0.164 55.971 55.803 0.005 0.000 0.987 94 Q CB 1.383 30.129 28.738 0.012 0.000 1.161 94 Q HN 0.255 nan 8.270 nan 0.000 0.480 95 L N 0.373 121.593 121.223 -0.005 0.000 2.381 95 L HA 0.561 4.903 4.340 0.004 0.000 0.268 95 L C -1.095 175.767 176.870 -0.013 0.000 0.997 95 L CA -0.945 53.890 54.840 -0.008 0.000 0.818 95 L CB 2.073 44.128 42.059 -0.007 0.000 1.310 95 L HN -0.133 nan 8.230 nan 0.000 0.416 96 D N 0.718 121.107 120.400 -0.018 0.000 2.575 96 D HA 0.378 5.020 4.640 0.004 0.000 0.236 96 D C -0.776 175.508 176.300 -0.027 0.000 1.075 96 D CA -0.382 53.607 54.000 -0.018 0.000 0.860 96 D CB 2.728 43.516 40.800 -0.020 0.000 1.475 96 D HN 0.072 nan 8.370 nan 0.000 0.474 97 V N 2.877 122.775 119.914 -0.027 0.000 2.557 97 V HA 0.398 4.521 4.120 0.004 0.000 0.301 97 V C 1.672 177.730 176.094 -0.059 0.000 1.026 97 V CA 1.746 64.022 62.300 -0.040 0.000 1.137 97 V CB 0.465 32.272 31.823 -0.028 0.000 0.917 97 V HN 0.966 nan 8.190 nan 0.000 0.484 98 G N 3.997 112.731 108.800 -0.110 0.000 2.278 98 G HA2 -0.174 3.789 3.960 0.004 0.000 0.210 98 G HA3 -0.174 3.789 3.960 0.004 0.000 0.210 98 G C -0.054 174.670 174.900 -0.292 0.000 1.000 98 G CA -0.097 44.895 45.100 -0.179 0.000 0.635 98 G HN 0.658 nan 8.290 nan 0.000 0.495 99 D N 0.772 121.081 120.400 -0.153 0.000 2.488 99 D HA 0.388 5.031 4.640 0.004 0.000 0.238 99 D C 0.208 176.397 176.300 -0.184 0.000 1.138 99 D CA 0.422 54.376 54.000 -0.077 0.000 0.873 99 D CB 0.198 41.005 40.800 0.012 0.000 1.183 99 D HN 0.334 nan 8.370 nan 0.000 0.458 100 Y N 1.046 121.367 120.300 0.036 0.000 2.304 100 Y HA 0.303 4.855 4.550 0.003 0.000 0.328 100 Y C 0.703 176.609 175.900 0.009 0.000 1.123 100 Y CA -0.509 57.600 58.100 0.015 0.000 1.218 100 Y CB 0.668 39.126 38.460 -0.003 0.000 1.207 100 Y HN 0.152 nan 8.280 nan 0.000 0.495 101 I N 4.896 125.549 120.570 0.137 0.000 2.306 101 I HA 0.194 4.367 4.170 0.004 0.000 0.288 101 I C 0.597 176.753 176.117 0.066 0.000 1.036 101 I CA -0.519 60.824 61.300 0.072 0.000 1.221 101 I CB 0.978 38.991 38.000 0.023 0.000 1.385 101 I HN 0.614 nan 8.210 nan 0.000 0.472 102 K N 4.590 125.018 120.400 0.047 0.000 2.137 102 K HA 0.318 4.641 4.320 0.004 0.000 0.202 102 K C 0.513 177.118 176.600 0.009 0.000 1.052 102 K CA 0.479 56.781 56.287 0.026 0.000 0.961 102 K CB 0.198 32.702 32.500 0.006 0.000 0.741 102 K HN 0.662 nan 8.250 nan 0.000 0.452 103 A N 0.264 123.079 122.820 -0.007 0.000 2.594 103 A HA 0.577 4.899 4.320 0.004 0.000 0.295 103 A C -1.386 176.170 177.584 -0.047 0.000 1.071 103 A CA -0.676 51.342 52.037 -0.030 0.000 0.685 103 A CB 1.781 20.773 19.000 -0.014 0.000 1.285 103 A HN -0.130 nan 8.150 nan 0.000 0.405 104 V N 2.146 122.011 119.914 -0.082 0.000 2.444 104 V HA 0.372 4.495 4.120 0.004 0.000 0.294 104 V C -0.120 175.932 176.094 -0.070 0.000 1.022 104 V CA -0.555 61.696 62.300 -0.082 0.000 0.850 104 V CB 1.061 32.810 31.823 -0.124 0.000 0.992 104 V HN 1.021 nan 8.190 nan 0.000 0.426 105 N N 3.731 122.405 118.700 -0.044 0.000 2.727 105 N HA -0.204 4.538 4.740 0.004 0.000 0.249 105 N C 1.124 176.620 175.510 -0.022 0.000 1.048 105 N CA 1.656 54.687 53.050 -0.031 0.000 0.714 105 N CB -1.132 37.334 38.487 -0.035 0.000 0.959 105 N HN 1.552 nan 8.380 nan 0.000 0.544 106 G N -1.895 106.894 108.800 -0.017 0.000 2.162 106 G HA2 -0.326 3.637 3.960 0.004 0.000 0.260 106 G HA3 -0.326 3.637 3.960 0.004 0.000 0.260 106 G C 0.062 174.963 174.900 0.001 0.000 0.976 106 G CA 0.370 45.467 45.100 -0.005 0.000 0.655 106 G HN 0.511 nan 8.290 nan 0.000 0.533 107 I N 1.541 122.101 120.570 -0.018 0.000 2.307 107 I HA 0.220 4.393 4.170 0.004 0.000 0.289 107 I C 0.587 176.698 176.117 -0.010 0.000 1.021 107 I CA -0.754 60.543 61.300 -0.005 0.000 1.224 107 I CB 1.179 39.144 38.000 -0.058 0.000 1.376 107 I HN 0.178 nan 8.210 nan 0.000 0.470 108 N N 6.667 125.408 118.700 0.068 0.000 2.468 108 N HA 0.081 4.824 4.740 0.004 0.000 0.265 108 N C 0.620 176.225 175.510 0.158 0.000 1.199 108 N CA 0.031 53.130 53.050 0.081 0.000 0.928 108 N CB 0.999 39.536 38.487 0.083 0.000 1.059 108 N HN 0.647 nan 8.380 nan 0.000 0.467 109 L N 3.206 124.481 121.223 0.086 0.000 2.591 109 L HA 0.037 4.379 4.340 0.004 0.000 0.228 109 L C 2.310 179.333 176.870 0.254 0.000 1.133 109 L CA 0.046 54.960 54.840 0.124 0.000 0.880 109 L CB -0.312 41.743 42.059 -0.006 0.000 1.033 109 L HN 0.615 nan 8.230 nan 0.000 0.450 110 A N 0.910 123.839 122.820 0.181 0.000 1.948 110 A HA -0.224 4.099 4.320 0.004 0.000 0.220 110 A C 2.152 179.807 177.584 0.118 0.000 1.177 110 A CA 1.712 53.821 52.037 0.120 0.000 0.636 110 A CB -0.207 18.833 19.000 0.067 0.000 0.815 110 A HN 0.331 nan 8.150 nan 0.000 0.449 111 K N -1.729 118.744 120.400 0.122 0.000 2.387 111 K HA 0.265 4.588 4.320 0.004 0.000 0.198 111 K C -0.876 175.671 176.600 -0.089 0.000 1.022 111 K CA -0.360 55.918 56.287 -0.015 0.000 1.128 111 K CB 0.187 32.624 32.500 -0.105 0.000 0.853 111 K HN 0.400 nan 8.250 nan 0.000 0.523 112 F N 1.531 121.488 119.950 0.012 0.000 2.394 112 F HA 0.274 4.804 4.527 0.004 0.000 0.340 112 F C 0.895 176.709 175.800 0.023 0.000 1.105 112 F CA -0.710 57.296 58.000 0.011 0.000 1.124 112 F CB 0.794 39.794 39.000 0.001 0.000 1.145 112 F HN -0.256 nan 8.300 nan 0.000 0.505 113 R N 1.122 121.727 120.500 0.176 0.000 2.679 113 R HA 0.062 4.405 4.340 0.004 0.000 0.269 113 R C 1.101 177.506 176.300 0.176 0.000 1.076 113 R CA -0.323 55.865 56.100 0.147 0.000 1.160 113 R CB 0.339 30.698 30.300 0.098 0.000 1.054 113 R HN 0.743 nan 8.270 nan 0.000 0.507 114 H N 1.565 120.683 119.070 0.080 0.000 2.265 114 H HA -0.217 4.341 4.556 0.005 0.000 0.293 114 H C 0.923 176.286 175.328 0.059 0.000 1.089 114 H CA 2.517 58.602 56.048 0.062 0.000 1.244 114 H CB 0.147 29.934 29.762 0.041 0.000 1.355 114 H HN 0.611 nan 8.280 nan 0.000 0.485 115 D N -0.003 120.418 120.400 0.035 0.000 2.218 115 D HA -0.116 4.527 4.640 0.004 0.000 0.204 115 D C 2.028 178.315 176.300 -0.021 0.000 0.976 115 D CA 1.244 55.231 54.000 -0.022 0.000 0.853 115 D CB -0.206 40.633 40.800 0.064 0.000 0.939 115 D HN 0.664 nan 8.370 nan 0.000 0.481 116 E N 0.073 120.307 120.200 0.058 0.000 2.106 116 E HA -0.071 4.282 4.350 0.004 0.000 0.192 116 E C 2.269 178.897 176.600 0.047 0.000 0.984 116 E CA 0.359 56.844 56.400 0.143 0.000 0.806 116 E CB 0.057 29.962 29.700 0.341 0.000 0.750 116 E HN 0.303 nan 8.360 nan 0.000 0.458 117 I N 1.095 121.639 120.570 -0.044 0.000 2.179 117 I HA -0.259 3.914 4.170 0.004 0.000 0.242 117 I C 2.138 178.142 176.117 -0.189 0.000 1.088 117 I CA 0.662 61.847 61.300 -0.193 0.000 1.357 117 I CB -0.215 37.686 38.000 -0.166 0.000 1.051 117 I HN 0.130 nan 8.210 nan 0.000 0.409 118 I N 0.483 120.925 120.570 -0.213 0.000 2.163 118 I HA -0.258 3.914 4.170 0.004 0.000 0.243 118 I C 2.677 178.735 176.117 -0.099 0.000 1.085 118 I CA 1.569 62.767 61.300 -0.171 0.000 1.347 118 I CB -1.458 36.422 38.000 -0.199 0.000 1.044 118 I HN 0.173 nan 8.210 nan 0.000 0.408 119 S N 0.945 116.603 115.700 -0.070 0.000 2.383 119 S HA -0.161 4.311 4.470 0.004 0.000 0.229 119 S C 2.003 176.574 174.600 -0.049 0.000 1.030 119 S CA 1.002 59.180 58.200 -0.038 0.000 1.002 119 S CB -0.443 62.755 63.200 -0.004 0.000 0.829 119 S HN 0.261 nan 8.310 nan 0.000 0.467 120 L N 1.510 122.684 121.223 -0.082 0.000 1.989 120 L HA -0.038 4.304 4.340 0.004 0.000 0.211 120 L C 2.107 178.920 176.870 -0.095 0.000 1.071 120 L CA 1.613 56.387 54.840 -0.110 0.000 0.749 120 L CB -0.662 41.260 42.059 -0.228 0.000 0.890 120 L HN 0.282 nan 8.230 nan 0.000 0.431 121 L N -1.049 120.112 121.223 -0.103 0.000 2.046 121 L HA -0.244 4.099 4.340 0.004 0.000 0.208 121 L C 2.518 179.354 176.870 -0.056 0.000 1.077 121 L CA 1.320 56.112 54.840 -0.080 0.000 0.747 121 L CB -0.534 41.476 42.059 -0.082 0.000 0.896 121 L HN 0.214 nan 8.230 nan 0.000 0.432 122 K N -0.231 120.138 120.400 -0.051 0.000 2.147 122 K HA -0.106 4.216 4.320 0.004 0.000 0.205 122 K C 1.311 177.894 176.600 -0.029 0.000 1.049 122 K CA 0.993 57.259 56.287 -0.035 0.000 0.936 122 K CB -0.106 32.376 32.500 -0.030 0.000 0.722 122 K HN 0.332 nan 8.250 nan 0.000 0.446 123 N N 0.562 119.244 118.700 -0.031 0.000 2.280 123 N HA 0.019 4.762 4.740 0.004 0.000 0.192 123 N C -0.318 175.177 175.510 -0.024 0.000 1.109 123 N CA 0.098 53.134 53.050 -0.023 0.000 0.855 123 N CB 0.579 39.056 38.487 -0.017 0.000 0.974 123 N HN -0.125 nan 8.380 nan 0.000 0.482 124 V N 1.026 120.921 119.914 -0.032 0.000 2.599 124 V HA 0.017 4.139 4.120 0.004 0.000 0.300 124 V C 1.908 177.989 176.094 -0.022 0.000 1.034 124 V CA 0.275 62.557 62.300 -0.030 0.000 1.115 124 V CB 0.834 32.635 31.823 -0.036 0.000 0.934 124 V HN 0.253 nan 8.190 nan 0.000 0.485 125 G N 3.194 111.983 108.800 -0.018 0.000 2.604 125 G HA2 -0.185 3.778 3.960 0.004 0.000 0.216 125 G HA3 -0.185 3.778 3.960 0.004 0.000 0.216 125 G C 1.128 176.019 174.900 -0.016 0.000 1.265 125 G CA 1.302 46.393 45.100 -0.015 0.000 0.804 125 G HN 0.771 nan 8.290 nan 0.000 0.579 126 E N -2.140 118.050 120.200 -0.016 0.000 2.608 126 E HA 0.160 4.513 4.350 0.004 0.000 0.204 126 E C 0.663 177.252 176.600 -0.018 0.000 0.884 126 E CA -0.349 56.041 56.400 -0.016 0.000 1.533 126 E CB 0.807 30.498 29.700 -0.014 0.000 1.559 126 E HN 0.155 nan 8.360 nan 0.000 0.864 127 R N 1.647 122.136 120.500 -0.018 0.000 2.320 127 R HA 0.365 4.708 4.340 0.004 0.000 0.319 127 R C -1.426 174.862 176.300 -0.021 0.000 0.969 127 R CA -0.327 55.762 56.100 -0.018 0.000 0.857 127 R CB 1.429 31.719 30.300 -0.016 0.000 1.160 127 R HN -0.118 nan 8.270 nan 0.000 0.491 128 V N 5.430 125.330 119.914 -0.023 0.000 2.406 128 V HA 0.263 4.386 4.120 0.004 0.000 0.272 128 V C -0.087 175.994 176.094 -0.021 0.000 1.043 128 V CA -0.623 61.661 62.300 -0.026 0.000 0.915 128 V CB 1.515 33.320 31.823 -0.029 0.000 0.988 128 V HN 0.429 nan 8.190 nan 0.000 0.466 129 V N 7.125 127.026 119.914 -0.021 0.000 2.313 129 V HA 0.430 4.553 4.120 0.004 0.000 0.278 129 V C -0.151 175.934 176.094 -0.014 0.000 1.017 129 V CA -0.394 61.898 62.300 -0.014 0.000 0.823 129 V CB 1.291 33.108 31.823 -0.010 0.000 1.010 129 V HN 0.643 nan 8.190 nan 0.000 0.443 130 L N 4.494 125.713 121.223 -0.007 0.000 2.282 130 L HA 0.547 4.890 4.340 0.004 0.000 0.288 130 L C 0.286 177.163 176.870 0.012 0.000 1.033 130 L CA -0.421 54.417 54.840 -0.003 0.000 0.807 130 L CB 1.543 43.601 42.059 -0.001 0.000 1.209 130 L HN 0.576 nan 8.230 nan 0.000 0.423 131 E N 2.905 123.111 120.200 0.010 0.000 2.130 131 E HA 0.351 4.704 4.350 0.004 0.000 0.284 131 E C -0.974 175.645 176.600 0.032 0.000 1.018 131 E CA -0.355 56.056 56.400 0.019 0.000 0.817 131 E CB 1.901 31.606 29.700 0.008 0.000 1.078 131 E HN 0.250 nan 8.360 nan 0.000 0.396 132 V N 3.744 123.689 119.914 0.051 0.000 2.581 132 V HA 0.257 4.379 4.120 0.004 0.000 0.303 132 V C -0.136 176.011 176.094 0.089 0.000 1.041 132 V CA -0.642 61.709 62.300 0.084 0.000 0.907 132 V CB 1.922 33.805 31.823 0.100 0.000 0.994 132 V HN 0.652 nan 8.190 nan 0.000 0.442 133 E N 3.044 123.309 120.200 0.110 0.000 2.212 133 E HA 0.637 4.990 4.350 0.004 0.000 0.268 133 E C -1.801 174.911 176.600 0.187 0.000 0.902 133 E CA -0.587 55.836 56.400 0.038 0.000 0.779 133 E CB 2.537 32.201 29.700 -0.060 0.000 1.172 133 E HN 0.700 nan 8.360 nan 0.000 0.409 134 Y N -0.959 119.371 120.300 0.050 0.000 2.553 134 Y HA 0.564 5.116 4.550 0.004 0.000 0.347 134 Y C -0.576 175.361 175.900 0.063 0.000 1.019 134 Y CA -1.542 56.603 58.100 0.074 0.000 1.032 134 Y CB 0.837 39.310 38.460 0.021 0.000 1.284 134 Y HN 0.257 nan 8.280 nan 0.000 0.466 135 E N 2.075 122.431 120.200 0.259 0.000 2.344 135 E HA 0.278 4.631 4.350 0.004 0.000 0.270 135 E C -0.789 175.971 176.600 0.267 0.000 1.021 135 E CA -0.105 56.399 56.400 0.174 0.000 0.887 135 E CB 0.500 30.299 29.700 0.164 0.000 0.997 135 E HN 0.713 nan 8.360 nan 0.000 0.429 136 L N 6.647 127.971 121.223 0.168 0.000 2.514 136 L HA 0.134 4.477 4.340 0.004 0.000 0.280 136 L C -1.626 175.364 176.870 0.199 0.000 1.223 136 L CA -1.433 53.542 54.840 0.226 0.000 0.864 136 L CB -0.107 42.041 42.059 0.148 0.000 1.118 136 L HN 0.510 nan 8.230 nan 0.000 0.494 137 P HA 0.201 nan 4.420 nan 0.000 0.272 137 P C -2.578 174.781 177.300 0.099 0.000 1.223 137 P CA -1.380 61.797 63.100 0.128 0.000 0.784 137 P CB -0.147 31.618 31.700 0.109 0.000 0.923 138 P HA 0.031 nan 4.420 nan 0.000 0.269 138 P C -0.120 177.217 177.300 0.061 0.000 1.209 138 P CA -0.107 63.031 63.100 0.063 0.000 0.776 138 P CB 0.333 32.065 31.700 0.054 0.000 0.876 139 V N 2.587 122.538 119.914 0.061 0.000 2.614 139 V HA 0.219 4.342 4.120 0.004 0.000 0.291 139 V C 0.127 176.270 176.094 0.082 0.000 1.049 139 V CA 0.142 62.482 62.300 0.066 0.000 1.038 139 V CB 0.698 32.557 31.823 0.060 0.000 0.980 139 V HN 0.732 nan 8.190 nan 0.000 0.481 140 S N 7.569 123.329 115.700 0.099 0.000 2.422 140 S HA 0.683 5.156 4.470 0.004 0.000 0.308 140 S C -0.768 174.030 174.600 0.330 0.000 1.097 140 S CA -0.678 57.636 58.200 0.190 0.000 1.099 140 S CB 0.617 63.846 63.200 0.047 0.000 0.976 140 S HN 0.545 nan 8.310 nan 0.000 0.471 141 I N 2.514 123.249 120.570 0.275 0.000 2.433 141 I HA 0.328 4.501 4.170 0.004 0.000 0.292 141 I C 0.208 176.287 176.117 -0.063 0.000 1.001 141 I CA -0.739 60.637 61.300 0.126 0.000 1.119 141 I CB 1.872 39.899 38.000 0.046 0.000 1.289 141 I HN 0.565 nan 8.210 nan 0.000 0.438 142 Q N 4.009 123.583 119.800 -0.376 0.000 2.296 142 Q HA 0.405 4.748 4.340 0.004 0.000 0.263 142 Q C 0.177 176.021 176.000 -0.260 0.000 1.026 142 Q CA -0.129 55.330 55.803 -0.575 0.000 0.912 142 Q CB 1.407 29.702 28.738 -0.738 0.000 1.198 142 Q HN 0.922 nan 8.270 nan 0.000 0.407 143 G N 0.090 108.777 108.800 -0.189 0.000 3.209 143 G HA2 0.201 4.163 3.960 0.004 0.000 0.236 143 G HA3 0.201 4.163 3.960 0.004 0.000 0.236 143 G C 0.586 175.427 174.900 -0.098 0.000 1.329 143 G CA -0.251 44.783 45.100 -0.109 0.000 1.015 143 G HN 0.584 nan 8.290 nan 0.000 0.571 144 S N -0.828 114.834 115.700 -0.064 0.000 2.447 144 S HA -0.111 4.361 4.470 0.004 0.000 0.233 144 S C 2.163 176.737 174.600 -0.044 0.000 1.006 144 S CA 1.769 59.938 58.200 -0.051 0.000 0.957 144 S CB -0.283 62.896 63.200 -0.036 0.000 0.773 144 S HN 0.844 nan 8.310 nan 0.000 0.507 145 S N 0.297 115.973 115.700 -0.039 0.000 2.441 145 S HA 0.279 4.752 4.470 0.004 0.000 0.224 145 S C 0.480 175.065 174.600 -0.024 0.000 1.043 145 S CA -0.138 58.049 58.200 -0.023 0.000 0.948 145 S CB -0.279 62.917 63.200 -0.008 0.000 0.810 145 S HN 0.290 nan 8.310 nan 0.000 0.504 146 V N 3.524 123.409 119.914 -0.047 0.000 2.540 146 V HA 0.621 4.744 4.120 0.004 0.000 0.302 146 V C -0.324 175.672 176.094 -0.162 0.000 1.035 146 V CA -0.806 61.468 62.300 -0.044 0.000 0.873 146 V CB 1.590 33.434 31.823 0.035 0.000 0.992 146 V HN 0.685 nan 8.190 nan 0.000 0.428 147 M N 3.926 123.451 119.600 -0.125 0.000 2.662 147 M HA 0.738 5.221 4.480 0.004 0.000 0.310 147 M C -1.854 174.420 176.300 -0.044 0.000 1.204 147 M CA -0.402 54.765 55.300 -0.222 0.000 0.891 147 M CB 2.456 34.972 32.600 -0.141 0.000 1.732 147 M HN 0.403 nan 8.290 nan 0.000 0.467 148 F N 0.993 120.860 119.950 -0.138 0.000 2.443 148 F HA 0.642 5.171 4.527 0.003 0.000 0.335 148 F C 0.255 175.882 175.800 -0.289 0.000 1.104 148 F CA -1.114 56.758 58.000 -0.214 0.000 1.013 148 F CB 1.833 40.745 39.000 -0.147 0.000 1.136 148 F HN 0.602 nan 8.300 nan 0.000 0.470 149 R N 0.287 120.578 120.500 -0.348 0.000 2.888 149 R HA 0.594 4.937 4.340 0.004 0.000 0.266 149 R C -0.746 175.303 176.300 -0.419 0.000 1.020 149 R CA -0.922 54.925 56.100 -0.422 0.000 0.963 149 R CB 2.524 32.513 30.300 -0.518 0.000 1.197 149 R HN 0.724 nan 8.270 nan 0.000 0.481 150 T N -2.314 112.190 114.554 -0.084 0.000 2.924 150 T HA 0.660 5.012 4.350 0.004 0.000 0.291 150 T C -0.917 173.911 174.700 0.214 0.000 1.045 150 T CA -0.784 61.363 62.100 0.079 0.000 1.015 150 T CB 1.833 70.717 68.868 0.026 0.000 1.103 150 T HN 0.294 nan 8.240 nan 0.000 0.496 151 V N 0.937 120.958 119.914 0.179 0.000 2.851 151 V HA 0.473 4.596 4.120 0.004 0.000 0.307 151 V C -1.169 174.938 176.094 0.021 0.000 1.129 151 V CA -0.767 61.591 62.300 0.097 0.000 0.932 151 V CB 2.121 33.977 31.823 0.056 0.000 1.024 151 V HN 1.087 nan 8.190 nan 0.000 0.426 152 E N 4.283 124.486 120.200 0.005 0.000 2.259 152 E HA 0.502 4.855 4.350 0.004 0.000 0.281 152 E C -1.130 175.451 176.600 -0.032 0.000 1.037 152 E CA -0.292 56.097 56.400 -0.017 0.000 0.854 152 E CB 1.865 31.560 29.700 -0.009 0.000 1.051 152 E HN 0.498 nan 8.360 nan 0.000 0.409 153 V N 3.535 123.418 119.914 -0.052 0.000 2.443 153 V HA 0.206 4.329 4.120 0.004 0.000 0.293 153 V C -0.137 175.924 176.094 -0.055 0.000 1.021 153 V CA -0.753 61.514 62.300 -0.055 0.000 0.848 153 V CB 1.973 33.748 31.823 -0.079 0.000 0.998 153 V HN 0.654 nan 8.190 nan 0.000 0.424 154 T N 7.090 121.632 114.554 -0.021 0.000 2.767 154 T HA 0.738 5.090 4.350 0.004 0.000 0.284 154 T C -0.381 174.344 174.700 0.040 0.000 0.973 154 T CA -0.154 61.946 62.100 0.000 0.000 0.996 154 T CB 0.578 69.459 68.868 0.021 0.000 0.927 154 T HN 0.365 nan 8.240 nan 0.000 0.456 155 L N 2.301 123.564 121.223 0.067 0.000 2.371 155 L HA 0.538 4.880 4.340 0.004 0.000 0.262 155 L C -0.636 176.429 176.870 0.326 0.000 1.006 155 L CA -1.165 53.787 54.840 0.187 0.000 0.818 155 L CB 2.350 44.534 42.059 0.207 0.000 1.354 155 L HN 0.645 nan 8.230 nan 0.000 0.415 156 H N 1.233 120.436 119.070 0.221 0.000 2.457 156 H HA 0.354 4.913 4.556 0.004 0.000 0.335 156 H C -0.745 174.639 175.328 0.094 0.000 1.115 156 H CA -0.521 55.626 56.048 0.165 0.000 1.219 156 H CB 1.434 31.241 29.762 0.075 0.000 1.471 156 H HN 0.358 nan 8.280 nan 0.000 0.491 157 K N 2.786 123.000 120.400 -0.311 0.000 2.401 157 K HA 0.011 4.334 4.320 0.004 0.000 0.278 157 K C -0.193 176.336 176.600 -0.119 0.000 1.018 157 K CA 0.114 56.151 56.287 -0.416 0.000 0.981 157 K CB 0.613 32.720 32.500 -0.655 0.000 0.933 157 K HN 0.596 nan 8.250 nan 0.000 0.477 158 E N 1.952 122.070 120.200 -0.137 0.000 2.133 158 E HA 0.250 4.603 4.350 0.004 0.000 0.274 158 E C 0.428 176.955 176.600 -0.121 0.000 0.930 158 E CA -0.072 56.286 56.400 -0.070 0.000 0.770 158 E CB 0.888 30.566 29.700 -0.036 0.000 1.104 158 E HN 0.735 nan 8.360 nan 0.000 0.403 159 G N 5.130 113.876 108.800 -0.090 0.000 2.565 159 G HA2 -0.387 3.576 3.960 0.004 0.000 0.295 159 G HA3 -0.387 3.576 3.960 0.004 0.000 0.295 159 G C 0.445 175.254 174.900 -0.151 0.000 1.165 159 G CA 0.542 45.581 45.100 -0.102 0.000 0.977 159 G HN 0.628 nan 8.290 nan 0.000 0.546 160 N N 1.456 120.043 118.700 -0.188 0.000 2.433 160 N HA 0.438 5.180 4.740 0.004 0.000 0.270 160 N C 0.119 175.407 175.510 -0.370 0.000 1.354 160 N CA 1.113 54.008 53.050 -0.259 0.000 0.889 160 N CB 0.419 38.796 38.487 -0.183 0.000 1.285 160 N HN 1.068 nan 8.380 nan 0.000 0.503 161 T N -4.205 110.106 114.554 -0.405 0.000 2.887 161 T HA 0.431 4.783 4.350 0.004 0.000 0.292 161 T C 0.073 174.444 174.700 -0.549 0.000 1.087 161 T CA -0.552 61.263 62.100 -0.475 0.000 1.009 161 T CB 0.617 69.315 68.868 -0.283 0.000 1.203 161 T HN -0.098 nan 8.240 nan 0.000 0.518 162 F N 0.364 120.105 119.950 -0.348 0.000 2.678 162 F HA 0.514 5.044 4.527 0.004 0.000 0.305 162 F C 1.931 177.601 175.800 -0.218 0.000 1.090 162 F CA -0.047 57.775 58.000 -0.296 0.000 1.272 162 F CB 0.168 38.941 39.000 -0.377 0.000 1.060 162 F HN 1.106 nan 8.300 nan 0.000 0.576 163 G N 1.020 109.761 108.800 -0.099 0.000 2.149 163 G HA2 -0.265 3.698 3.960 0.004 0.000 0.235 163 G HA3 -0.265 3.698 3.960 0.004 0.000 0.235 163 G C -0.153 174.818 174.900 0.119 0.000 1.018 163 G CA 0.202 45.312 45.100 0.017 0.000 0.728 163 G HN 0.386 nan 8.290 nan 0.000 0.508 164 F N -2.193 117.799 119.950 0.070 0.000 2.645 164 F HA 0.817 5.347 4.527 0.005 0.000 0.310 164 F C -0.544 175.274 175.800 0.030 0.000 1.102 164 F CA -2.064 55.959 58.000 0.038 0.000 0.952 164 F CB 1.247 40.264 39.000 0.027 0.000 1.326 164 F HN 0.135 nan 8.300 nan 0.000 0.456 165 V N 3.246 123.326 119.914 0.277 0.000 2.483 165 V HA 0.590 4.712 4.120 0.004 0.000 0.295 165 V C 0.100 176.333 176.094 0.232 0.000 1.035 165 V CA -0.759 61.637 62.300 0.161 0.000 0.896 165 V CB 1.501 33.364 31.823 0.067 0.000 0.986 165 V HN 0.812 nan 8.190 nan 0.000 0.447 166 I N 2.570 123.252 120.570 0.186 0.000 2.562 166 I HA 0.854 5.027 4.170 0.004 0.000 0.301 166 I C -0.362 175.842 176.117 0.145 0.000 1.003 166 I CA -0.648 60.747 61.300 0.159 0.000 1.127 166 I CB 1.846 39.937 38.000 0.152 0.000 1.304 166 I HN 0.385 nan 8.210 nan 0.000 0.446 167 R N 3.368 123.924 120.500 0.094 0.000 2.740 167 R HA 0.813 5.156 4.340 0.004 0.000 0.273 167 R C 0.011 176.428 176.300 0.196 0.000 0.998 167 R CA -0.202 55.893 56.100 -0.009 0.000 0.900 167 R CB 1.556 31.660 30.300 -0.325 0.000 1.223 167 R HN 1.153 nan 8.270 nan 0.000 0.466 168 G N -0.065 108.944 108.800 0.347 0.000 2.501 168 G HA2 0.246 4.209 3.960 0.004 0.000 0.213 168 G HA3 0.246 4.209 3.960 0.004 0.000 0.213 168 G C 0.036 175.136 174.900 0.334 0.000 1.158 168 G CA 0.021 45.325 45.100 0.339 0.000 1.079 168 G HN 1.416 nan 8.290 nan 0.000 0.586 169 G N -1.200 107.737 108.800 0.229 0.000 2.757 169 G HA2 0.463 4.425 3.960 0.004 0.000 0.638 169 G HA3 0.463 4.425 3.960 0.004 0.000 0.638 169 G C 0.431 175.430 174.900 0.164 0.000 1.344 169 G CA 0.973 46.175 45.100 0.171 0.000 0.855 169 G HN 2.582 nan 8.290 nan 0.000 0.537 170 A N 0.550 123.425 122.820 0.092 0.000 2.386 170 A HA 0.702 5.024 4.320 0.004 0.000 0.248 170 A C 0.262 177.858 177.584 0.020 0.000 1.082 170 A CA 0.224 52.310 52.037 0.083 0.000 0.789 170 A CB 0.440 19.469 19.000 0.049 0.000 1.025 170 A HN 1.039 nan 8.150 nan 0.000 0.490 171 H N -0.118 118.983 119.070 0.050 0.000 2.895 171 H HA 0.149 4.708 4.556 0.005 0.000 0.373 171 H C -0.126 175.207 175.328 0.009 0.000 1.174 171 H CA -0.584 55.489 56.048 0.041 0.000 1.144 171 H CB 2.105 31.876 29.762 0.016 0.000 1.793 171 H HN 0.789 nan 8.280 nan 0.000 0.551 172 D N 0.296 120.775 120.400 0.132 0.000 2.149 172 D HA -0.153 4.489 4.640 0.004 0.000 0.198 172 D C 0.474 176.796 176.300 0.037 0.000 0.990 172 D CA 1.466 55.510 54.000 0.072 0.000 0.839 172 D CB 0.126 40.967 40.800 0.069 0.000 0.948 172 D HN 0.440 nan 8.370 nan 0.000 0.460 173 D N 0.293 120.699 120.400 0.011 0.000 2.374 173 D HA 0.057 4.700 4.640 0.004 0.000 0.240 173 D C 0.990 177.232 176.300 -0.097 0.000 1.229 173 D CA -0.141 53.792 54.000 -0.113 0.000 0.895 173 D CB 0.416 41.026 40.800 -0.317 0.000 1.046 173 D HN -0.048 nan 8.370 nan 0.000 0.498 174 R N 2.694 123.162 120.500 -0.054 0.000 2.152 174 R HA -0.103 4.240 4.340 0.004 0.000 0.232 174 R C 1.395 177.664 176.300 -0.052 0.000 1.117 174 R CA 0.640 56.725 56.100 -0.026 0.000 0.981 174 R CB 0.053 30.345 30.300 -0.014 0.000 0.870 174 R HN 0.440 nan 8.270 nan 0.000 0.451 175 N N 0.678 119.316 118.700 -0.104 0.000 2.289 175 N HA -0.127 4.616 4.740 0.004 0.000 0.184 175 N C 1.109 176.528 175.510 -0.152 0.000 1.016 175 N CA 1.080 54.059 53.050 -0.118 0.000 0.872 175 N CB 0.093 38.492 38.487 -0.147 0.000 0.973 175 N HN 0.147 nan 8.380 nan 0.000 0.433 176 K N 0.419 120.669 120.400 -0.250 0.000 2.379 176 K HA 0.174 4.497 4.320 0.004 0.000 0.194 176 K C 0.469 177.035 176.600 -0.057 0.000 1.031 176 K CA -0.024 56.072 56.287 -0.319 0.000 1.037 176 K CB -0.067 31.904 32.500 -0.881 0.000 0.824 176 K HN -0.081 nan 8.250 nan 0.000 0.516 177 S N 2.395 118.126 115.700 0.051 0.000 2.546 177 S HA 0.098 4.571 4.470 0.004 0.000 0.290 177 S C 0.343 175.013 174.600 0.115 0.000 1.290 177 S CA 0.140 58.425 58.200 0.142 0.000 1.069 177 S CB 0.513 63.770 63.200 0.095 0.000 0.846 177 S HN 0.091 nan 8.310 nan 0.000 0.495 178 R N 2.190 122.782 120.500 0.152 0.000 2.836 178 R HA 0.551 4.894 4.340 0.004 0.000 0.269 178 R C -2.807 173.557 176.300 0.107 0.000 1.010 178 R CA -2.269 53.904 56.100 0.123 0.000 0.930 178 R CB 0.487 30.878 30.300 0.152 0.000 1.218 178 R HN 0.329 nan 8.270 nan 0.000 0.473 179 P HA 0.093 nan 4.420 nan 0.000 0.274 179 P C -0.167 177.169 177.300 0.061 0.000 1.260 179 P CA -0.389 62.739 63.100 0.047 0.000 0.793 179 P CB 0.436 32.137 31.700 0.002 0.000 1.048 180 V N 1.255 121.191 119.914 0.038 0.000 2.352 180 V HA 0.042 4.165 4.120 0.004 0.000 0.253 180 V C 0.467 176.569 176.094 0.012 0.000 1.083 180 V CA -0.134 62.194 62.300 0.047 0.000 0.993 180 V CB 0.061 31.902 31.823 0.031 0.000 1.111 180 V HN 0.168 nan 8.190 nan 0.000 0.490 181 V N 6.754 126.688 119.914 0.033 0.000 2.432 181 V HA 0.347 4.470 4.120 0.004 0.000 0.275 181 V C 0.311 176.403 176.094 -0.003 0.000 1.043 181 V CA -0.451 61.847 62.300 -0.003 0.000 0.925 181 V CB 1.558 33.392 31.823 0.017 0.000 0.985 181 V HN 0.634 nan 8.190 nan 0.000 0.466 182 I N 5.175 125.709 120.570 -0.061 0.000 2.406 182 I HA 0.080 4.253 4.170 0.004 0.000 0.293 182 I C 1.614 177.719 176.117 -0.020 0.000 1.101 182 I CA 0.248 61.510 61.300 -0.063 0.000 1.334 182 I CB 1.068 38.911 38.000 -0.263 0.000 1.421 182 I HN 0.879 nan 8.210 nan 0.000 0.513 183 T N 1.113 115.681 114.554 0.023 0.000 3.044 183 T HA 0.076 4.428 4.350 0.004 0.000 0.255 183 T C 0.495 175.209 174.700 0.024 0.000 1.073 183 T CA -0.063 62.045 62.100 0.014 0.000 1.125 183 T CB 0.167 69.035 68.868 0.000 0.000 0.908 183 T HN 0.541 nan 8.240 nan 0.000 0.480 184 C N 1.035 120.366 119.300 0.053 0.000 2.783 184 C HA 0.751 5.214 4.460 0.004 0.000 0.312 184 C C -1.354 173.698 174.990 0.102 0.000 1.182 184 C CA -0.605 58.448 59.018 0.058 0.000 1.432 184 C CB 1.448 29.215 27.740 0.045 0.000 1.933 184 C HN 0.350 nan 8.230 nan 0.000 0.473 185 V N 5.873 125.834 119.914 0.079 0.000 2.376 185 V HA 0.477 4.600 4.120 0.004 0.000 0.287 185 V C 0.174 176.312 176.094 0.073 0.000 1.015 185 V CA -0.493 61.870 62.300 0.105 0.000 0.834 185 V CB 1.291 33.157 31.823 0.072 0.000 1.001 185 V HN 0.860 nan 8.190 nan 0.000 0.428 186 R N 6.373 126.920 120.500 0.078 0.000 2.421 186 R HA 0.195 4.538 4.340 0.004 0.000 0.305 186 R C -2.420 173.903 176.300 0.039 0.000 1.039 186 R CA -1.173 54.955 56.100 0.045 0.000 1.003 186 R CB 0.579 30.898 30.300 0.032 0.000 0.959 186 R HN 0.383 nan 8.270 nan 0.000 0.427 187 P HA -0.016 nan 4.420 nan 0.000 0.258 187 P C 0.221 177.533 177.300 0.020 0.000 1.187 187 P CA 1.350 64.463 63.100 0.021 0.000 0.767 187 P CB 0.751 32.460 31.700 0.014 0.000 0.770 188 G N 2.339 111.153 108.800 0.023 0.000 2.176 188 G HA2 -0.168 3.794 3.960 0.004 0.000 0.253 188 G HA3 -0.168 3.794 3.960 0.004 0.000 0.253 188 G C 0.627 175.542 174.900 0.026 0.000 0.979 188 G CA -0.199 44.913 45.100 0.020 0.000 0.641 188 G HN 0.861 nan 8.290 nan 0.000 0.530 189 G N 0.021 108.842 108.800 0.035 0.000 2.580 189 G HA2 0.580 4.543 3.960 0.004 0.000 0.278 189 G HA3 0.580 4.543 3.960 0.004 0.000 0.278 189 G C -0.511 174.430 174.900 0.069 0.000 1.212 189 G CA -0.265 44.860 45.100 0.042 0.000 0.939 189 G HN 0.080 nan 8.290 nan 0.000 0.513 190 P HA -0.182 nan 4.420 nan 0.000 0.215 190 P C 2.155 179.542 177.300 0.144 0.000 1.163 190 P CA 2.496 65.674 63.100 0.129 0.000 0.894 190 P CB 0.123 31.934 31.700 0.186 0.000 0.791 191 A N -0.540 122.395 122.820 0.193 0.000 1.933 191 A HA -0.250 4.073 4.320 0.004 0.000 0.218 191 A C 2.202 179.847 177.584 0.102 0.000 1.175 191 A CA 2.227 54.377 52.037 0.188 0.000 0.628 191 A CB -1.641 17.565 19.000 0.343 0.000 0.814 191 A HN 0.166 nan 8.150 nan 0.000 0.444 192 D N -0.582 119.873 120.400 0.091 0.000 2.097 192 D HA -0.144 4.499 4.640 0.004 0.000 0.195 192 D C 2.171 178.493 176.300 0.037 0.000 0.989 192 D CA 1.394 55.425 54.000 0.053 0.000 0.827 192 D CB -0.155 40.674 40.800 0.048 0.000 0.966 192 D HN 0.427 nan 8.370 nan 0.000 0.456 193 R N -0.030 120.496 120.500 0.044 0.000 2.115 193 R HA -0.057 4.286 4.340 0.004 0.000 0.230 193 R C 2.185 178.501 176.300 0.027 0.000 1.111 193 R CA 0.971 57.091 56.100 0.032 0.000 0.976 193 R CB -0.181 30.141 30.300 0.037 0.000 0.870 193 R HN 0.265 nan 8.270 nan 0.000 0.445 194 E N -0.091 120.130 120.200 0.035 0.000 2.158 194 E HA -0.116 4.237 4.350 0.004 0.000 0.191 194 E C 1.217 177.817 176.600 -0.000 0.000 0.982 194 E CA 1.298 57.711 56.400 0.022 0.000 0.823 194 E CB 0.284 30.004 29.700 0.033 0.000 0.766 194 E HN 0.446 nan 8.360 nan 0.000 0.468 195 G N -0.393 108.405 108.800 -0.004 0.000 2.258 195 G HA2 -0.306 3.657 3.960 0.004 0.000 0.233 195 G HA3 -0.306 3.657 3.960 0.004 0.000 0.233 195 G C 1.294 176.164 174.900 -0.051 0.000 1.006 195 G CA 0.897 45.984 45.100 -0.022 0.000 0.620 195 G HN 0.380 nan 8.290 nan 0.000 0.511 196 T N 1.066 115.580 114.554 -0.066 0.000 2.770 196 T HA 0.261 4.614 4.350 0.004 0.000 0.258 196 T C 1.446 176.062 174.700 -0.141 0.000 1.039 196 T CA 1.029 63.059 62.100 -0.117 0.000 1.143 196 T CB 0.097 68.892 68.868 -0.122 0.000 0.866 196 T HN 0.422 nan 8.240 nan 0.000 0.428 197 I N 2.146 122.645 120.570 -0.119 0.000 2.556 197 I HA 0.122 4.295 4.170 0.004 0.000 0.284 197 I C 0.256 176.309 176.117 -0.107 0.000 1.114 197 I CA 0.087 61.298 61.300 -0.147 0.000 1.418 197 I CB 0.407 38.288 38.000 -0.198 0.000 1.394 197 I HN -0.055 nan 8.210 nan 0.000 0.552 198 K N 6.648 126.982 120.400 -0.110 0.000 2.385 198 K HA 0.505 4.828 4.320 0.004 0.000 0.248 198 K C -2.567 173.995 176.600 -0.063 0.000 0.955 198 K CA -2.233 54.013 56.287 -0.068 0.000 0.816 198 K CB 1.480 33.946 32.500 -0.057 0.000 1.250 198 K HN 0.074 nan 8.250 nan 0.000 0.434 199 P HA -0.023 nan 4.420 nan 0.000 0.264 199 P C 0.706 177.991 177.300 -0.026 0.000 1.183 199 P CA 1.193 64.279 63.100 -0.023 0.000 0.763 199 P CB 0.333 32.031 31.700 -0.003 0.000 0.807 200 G N 1.920 110.700 108.800 -0.032 0.000 2.234 200 G HA2 -0.184 3.778 3.960 0.004 0.000 0.235 200 G HA3 -0.184 3.778 3.960 0.004 0.000 0.235 200 G C 0.021 174.883 174.900 -0.063 0.000 0.997 200 G CA -0.294 44.787 45.100 -0.032 0.000 0.623 200 G HN 0.502 nan 8.290 nan 0.000 0.514 201 D N 0.895 121.248 120.400 -0.078 0.000 2.368 201 D HA 0.544 5.187 4.640 0.004 0.000 0.240 201 D C 0.947 177.162 176.300 -0.141 0.000 1.169 201 D CA 0.258 54.196 54.000 -0.103 0.000 0.906 201 D CB 0.516 41.252 40.800 -0.106 0.000 1.187 201 D HN 0.273 nan 8.370 nan 0.000 0.435 202 R N 0.352 120.756 120.500 -0.160 0.000 2.604 202 R HA 0.498 4.841 4.340 0.004 0.000 0.287 202 R C -0.701 175.511 176.300 -0.146 0.000 0.970 202 R CA -0.879 55.131 56.100 -0.150 0.000 0.946 202 R CB 0.872 31.068 30.300 -0.172 0.000 1.127 202 R HN 0.234 nan 8.270 nan 0.000 0.473 203 L N 3.781 124.929 121.223 -0.125 0.000 2.257 203 L HA 0.321 4.664 4.340 0.004 0.000 0.290 203 L C -0.163 176.668 176.870 -0.065 0.000 1.044 203 L CA 0.374 55.145 54.840 -0.116 0.000 0.810 203 L CB 0.675 42.678 42.059 -0.094 0.000 1.193 203 L HN 0.738 nan 8.230 nan 0.000 0.425 204 L N 2.883 124.069 121.223 -0.062 0.000 2.357 204 L HA 0.299 4.642 4.340 0.004 0.000 0.211 204 L C 0.493 177.348 176.870 -0.025 0.000 1.075 204 L CA 0.530 55.347 54.840 -0.037 0.000 0.830 204 L CB -0.112 41.926 42.059 -0.034 0.000 0.996 204 L HN 0.791 nan 8.230 nan 0.000 0.467 205 S N -1.300 114.381 115.700 -0.031 0.000 2.552 205 S HA 0.587 5.060 4.470 0.004 0.000 0.272 205 S C -1.095 173.486 174.600 -0.033 0.000 1.150 205 S CA -0.758 57.428 58.200 -0.022 0.000 0.849 205 S CB 2.324 65.514 63.200 -0.016 0.000 1.113 205 S HN -0.215 nan 8.310 nan 0.000 0.458 206 V N 2.365 122.267 119.914 -0.020 0.000 2.443 206 V HA 0.493 4.616 4.120 0.004 0.000 0.293 206 V C -0.473 175.615 176.094 -0.010 0.000 1.021 206 V CA -0.412 61.872 62.300 -0.026 0.000 0.848 206 V CB 1.077 32.905 31.823 0.007 0.000 0.998 206 V HN 1.117 nan 8.190 nan 0.000 0.424 207 D N 4.233 124.622 120.400 -0.018 0.000 2.751 207 D HA -0.212 4.431 4.640 0.004 0.000 0.233 207 D C 1.395 177.696 176.300 0.001 0.000 1.149 207 D CA 1.987 55.987 54.000 -0.001 0.000 0.682 207 D CB -0.887 39.923 40.800 0.018 0.000 1.068 207 D HN 1.429 nan 8.370 nan 0.000 0.429 208 G N -0.923 107.874 108.800 -0.005 0.000 2.225 208 G HA2 -0.349 3.614 3.960 0.004 0.000 0.254 208 G HA3 -0.349 3.614 3.960 0.004 0.000 0.254 208 G C 0.482 175.382 174.900 0.000 0.000 0.988 208 G CA 0.228 45.327 45.100 -0.002 0.000 0.625 208 G HN 0.521 nan 8.290 nan 0.000 0.527 209 I N 2.322 122.894 120.570 0.002 0.000 2.363 209 I HA 0.289 4.462 4.170 0.004 0.000 0.292 209 I C 1.141 177.260 176.117 0.002 0.000 1.075 209 I CA -0.455 60.847 61.300 0.004 0.000 1.333 209 I CB 0.543 38.548 38.000 0.009 0.000 1.415 209 I HN 0.066 nan 8.210 nan 0.000 0.502 210 R N 5.932 126.433 120.500 0.002 0.000 2.543 210 R HA 0.268 4.611 4.340 0.004 0.000 0.277 210 R C 0.594 176.896 176.300 0.004 0.000 1.074 210 R CA -0.325 55.776 56.100 0.002 0.000 1.076 210 R CB 0.883 31.185 30.300 0.003 0.000 0.993 210 R HN 0.675 nan 8.270 nan 0.000 0.459 211 L N 2.993 124.218 121.223 0.003 0.000 2.640 211 L HA 0.114 4.457 4.340 0.004 0.000 0.230 211 L C 0.311 177.188 176.870 0.011 0.000 1.123 211 L CA -0.342 54.502 54.840 0.006 0.000 0.900 211 L CB 0.007 42.069 42.059 0.004 0.000 1.146 211 L HN 0.454 nan 8.230 nan 0.000 0.484 212 L N 1.714 122.943 121.223 0.011 0.000 2.628 212 L HA 0.151 4.494 4.340 0.004 0.000 0.274 212 L C 1.257 178.138 176.870 0.018 0.000 1.209 212 L CA 1.378 56.227 54.840 0.016 0.000 0.930 212 L CB 0.089 42.156 42.059 0.014 0.000 1.183 212 L HN 0.371 nan 8.230 nan 0.000 0.492 213 G N 1.844 110.659 108.800 0.024 0.000 2.179 213 G HA2 -0.301 3.661 3.960 0.004 0.000 0.260 213 G HA3 -0.301 3.661 3.960 0.004 0.000 0.260 213 G C 0.409 175.323 174.900 0.024 0.000 0.977 213 G CA 0.510 45.625 45.100 0.025 0.000 0.641 213 G HN 1.073 nan 8.290 nan 0.000 0.533 214 T N 0.376 114.944 114.554 0.023 0.000 2.919 214 T HA 0.531 4.884 4.350 0.004 0.000 0.302 214 T C 0.956 175.673 174.700 0.029 0.000 1.031 214 T CA 0.634 62.746 62.100 0.020 0.000 1.127 214 T CB 1.410 70.287 68.868 0.014 0.000 0.952 214 T HN 1.297 nan 8.240 nan 0.000 0.540 215 T N -0.106 114.460 114.554 0.020 0.000 2.766 215 T HA 0.104 4.457 4.350 0.004 0.000 0.295 215 T C 1.248 175.991 174.700 0.070 0.000 1.024 215 T CA -0.503 61.612 62.100 0.024 0.000 1.018 215 T CB 0.496 69.361 68.868 -0.006 0.000 1.002 215 T HN 0.812 nan 8.240 nan 0.000 0.532 216 H N 1.079 120.162 119.070 0.022 0.000 2.352 216 H HA -0.135 4.424 4.556 0.005 0.000 0.299 216 H C 2.241 177.597 175.328 0.046 0.000 1.097 216 H CA 2.194 58.281 56.048 0.063 0.000 1.311 216 H CB -0.620 29.222 29.762 0.132 0.000 1.377 216 H HN 0.803 nan 8.280 nan 0.000 0.504 217 A N 0.914 123.816 122.820 0.137 0.000 1.933 217 A HA -0.159 4.164 4.320 0.004 0.000 0.218 217 A C 2.383 179.965 177.584 -0.002 0.000 1.175 217 A CA 1.595 53.673 52.037 0.069 0.000 0.628 217 A CB -0.411 18.640 19.000 0.085 0.000 0.814 217 A HN 0.609 nan 8.150 nan 0.000 0.444 218 E N -0.271 119.929 120.200 0.001 0.000 2.072 218 E HA -0.065 4.287 4.350 0.004 0.000 0.191 218 E C 2.333 178.919 176.600 -0.023 0.000 0.985 218 E CA 0.883 57.279 56.400 -0.007 0.000 0.801 218 E CB -0.279 29.423 29.700 0.003 0.000 0.750 218 E HN 0.613 nan 8.360 nan 0.000 0.452 219 A N 1.208 124.002 122.820 -0.043 0.000 1.902 219 A HA -0.199 4.124 4.320 0.004 0.000 0.217 219 A C 2.135 179.674 177.584 -0.075 0.000 1.181 219 A CA 1.269 53.274 52.037 -0.053 0.000 0.623 219 A CB -0.329 18.635 19.000 -0.061 0.000 0.818 219 A HN 0.123 nan 8.150 nan 0.000 0.443 220 M N -0.213 119.297 119.600 -0.150 0.000 2.108 220 M HA -0.119 4.364 4.480 0.004 0.000 0.261 220 M C 2.473 178.740 176.300 -0.055 0.000 1.066 220 M CA 1.909 57.134 55.300 -0.125 0.000 1.107 220 M CB -1.553 30.953 32.600 -0.157 0.000 1.356 220 M HN 0.542 nan 8.290 nan 0.000 0.406 221 S N 0.401 116.078 115.700 -0.038 0.000 2.368 221 S HA -0.102 4.370 4.470 0.004 0.000 0.225 221 S C 1.941 176.536 174.600 -0.009 0.000 1.030 221 S CA 1.093 59.282 58.200 -0.019 0.000 0.999 221 S CB -0.169 63.025 63.200 -0.010 0.000 0.844 221 S HN 0.423 nan 8.310 nan 0.000 0.459 222 I N 1.082 121.651 120.570 -0.002 0.000 2.179 222 I HA -0.181 3.992 4.170 0.004 0.000 0.242 222 I C 2.272 178.413 176.117 0.039 0.000 1.088 222 I CA 1.188 62.497 61.300 0.015 0.000 1.357 222 I CB -0.371 37.639 38.000 0.016 0.000 1.051 222 I HN 0.293 nan 8.210 nan 0.000 0.409 223 L N 0.452 121.705 121.223 0.049 0.000 2.131 223 L HA -0.216 4.127 4.340 0.004 0.000 0.210 223 L C 2.644 179.543 176.870 0.050 0.000 1.092 223 L CA 1.194 56.103 54.840 0.115 0.000 0.759 223 L CB -0.539 41.587 42.059 0.110 0.000 0.903 223 L HN 0.226 nan 8.230 nan 0.000 0.435 224 K N 0.215 120.607 120.400 -0.013 0.000 2.103 224 K HA -0.143 4.179 4.320 0.004 0.000 0.204 224 K C 1.866 178.439 176.600 -0.045 0.000 1.052 224 K CA 1.438 57.693 56.287 -0.054 0.000 0.945 224 K CB 0.133 32.603 32.500 -0.049 0.000 0.722 224 K HN 0.427 nan 8.250 nan 0.000 0.443 225 Q N 0.258 120.048 119.800 -0.017 0.000 2.402 225 Q HA 0.027 4.370 4.340 0.004 0.000 0.206 225 Q C 1.147 177.146 176.000 -0.001 0.000 0.919 225 Q CA 0.065 55.859 55.803 -0.014 0.000 0.923 225 Q CB 0.272 29.006 28.738 -0.008 0.000 1.048 225 Q HN 0.441 nan 8.270 nan 0.000 0.515 226 C N 0.043 119.358 119.300 0.024 0.000 2.745 226 C HA 0.535 4.998 4.460 0.004 0.000 0.387 226 C C 1.542 176.548 174.990 0.027 0.000 1.312 226 C CA -0.804 58.243 59.018 0.048 0.000 2.204 226 C CB -0.434 27.369 27.740 0.106 0.000 2.686 226 C HN 0.434 nan 8.230 nan 0.000 0.705 227 G N 0.927 109.745 108.800 0.030 0.000 2.593 227 G HA2 0.239 4.202 3.960 0.004 0.000 0.279 227 G HA3 0.239 4.202 3.960 0.004 0.000 0.279 227 G C 0.626 175.498 174.900 -0.047 0.000 1.329 227 G CA -0.078 45.021 45.100 -0.002 0.000 1.036 227 G HN 0.901 nan 8.290 nan 0.000 0.555 228 Q N -0.785 118.947 119.800 -0.113 0.000 2.331 228 Q HA 0.057 4.399 4.340 0.004 0.000 0.203 228 Q C 0.825 176.539 176.000 -0.476 0.000 0.944 228 Q CA 0.670 56.278 55.803 -0.325 0.000 0.892 228 Q CB 0.420 28.980 28.738 -0.295 0.000 0.983 228 Q HN 0.744 nan 8.270 nan 0.000 0.482 229 E N -0.243 119.877 120.200 -0.132 0.000 2.199 229 E HA 0.582 4.935 4.350 0.004 0.000 0.265 229 E C -1.682 174.984 176.600 0.109 0.000 0.882 229 E CA -0.518 55.909 56.400 0.045 0.000 0.759 229 E CB 1.512 31.315 29.700 0.171 0.000 1.148 229 E HN 0.047 nan 8.360 nan 0.000 0.412 230 A N 3.237 126.147 122.820 0.149 0.000 2.486 230 A HA 0.529 4.852 4.320 0.004 0.000 0.300 230 A C -0.742 176.819 177.584 -0.038 0.000 1.048 230 A CA -0.727 51.344 52.037 0.058 0.000 0.696 230 A CB 1.990 21.043 19.000 0.088 0.000 1.278 230 A HN 0.536 nan 8.150 nan 0.000 0.405 231 T N 3.031 117.564 114.554 -0.035 0.000 2.743 231 T HA 0.515 4.867 4.350 0.004 0.000 0.293 231 T C -0.149 174.498 174.700 -0.090 0.000 0.945 231 T CA 0.156 62.224 62.100 -0.053 0.000 1.030 231 T CB -0.145 68.710 68.868 -0.022 0.000 0.912 231 T HN 0.420 nan 8.240 nan 0.000 0.483 232 L N 3.592 124.739 121.223 -0.125 0.000 2.317 232 L HA 0.568 4.911 4.340 0.004 0.000 0.281 232 L C -0.362 176.453 176.870 -0.093 0.000 1.024 232 L CA -1.198 53.561 54.840 -0.135 0.000 0.810 232 L CB 1.299 43.236 42.059 -0.203 0.000 1.240 232 L HN 0.380 nan 8.230 nan 0.000 0.427 233 L N 4.647 125.826 121.223 -0.073 0.000 2.257 233 L HA 0.461 4.803 4.340 0.004 0.000 0.290 233 L C -0.575 176.255 176.870 -0.066 0.000 1.044 233 L CA 0.062 54.872 54.840 -0.051 0.000 0.810 233 L CB 0.566 42.606 42.059 -0.030 0.000 1.193 233 L HN 0.314 nan 8.230 nan 0.000 0.425 234 I N 4.669 125.209 120.570 -0.050 0.000 2.378 234 I HA 0.368 4.540 4.170 0.004 0.000 0.291 234 I C 0.097 176.230 176.117 0.026 0.000 0.992 234 I CA -0.405 60.861 61.300 -0.058 0.000 1.154 234 I CB 1.455 39.401 38.000 -0.090 0.000 1.315 234 I HN 0.643 nan 8.210 nan 0.000 0.448 235 E N 6.721 126.901 120.200 -0.033 0.000 2.216 235 E HA 0.458 4.811 4.350 0.004 0.000 0.279 235 E C -1.643 174.935 176.600 -0.037 0.000 0.997 235 E CA -0.419 55.938 56.400 -0.071 0.000 0.817 235 E CB 1.335 30.918 29.700 -0.194 0.000 1.096 235 E HN 0.482 nan 8.360 nan 0.000 0.393 236 Y N 0.727 120.939 120.300 -0.147 0.000 2.581 236 Y HA 0.483 5.035 4.550 0.004 0.000 0.345 236 Y C -0.906 174.971 175.900 -0.038 0.000 1.036 236 Y CA -1.594 56.435 58.100 -0.119 0.000 1.042 236 Y CB 0.727 39.144 38.460 -0.071 0.000 1.289 236 Y HN 0.212 nan 8.280 nan 0.000 0.471 237 D N 1.317 121.767 120.400 0.084 0.000 2.302 237 D HA 0.477 5.120 4.640 0.004 0.000 0.248 237 D C -0.900 175.485 176.300 0.142 0.000 1.094 237 D CA 0.022 54.107 54.000 0.141 0.000 0.897 237 D CB 1.863 42.752 40.800 0.149 0.000 1.200 237 D HN 0.487 nan 8.370 nan 0.000 0.429 238 V N 1.855 121.825 119.914 0.094 0.000 2.525 238 V HA 0.385 4.508 4.120 0.004 0.000 0.299 238 V C 0.286 176.412 176.094 0.053 0.000 1.034 238 V CA -0.789 61.556 62.300 0.075 0.000 0.863 238 V CB 1.588 33.424 31.823 0.021 0.000 0.999 238 V HN 0.666 nan 8.190 nan 0.000 0.423 239 S N 0.000 115.732 115.700 0.054 0.000 2.498 239 S HA 0.000 4.473 4.470 0.004 0.000 0.327 239 S CA 0.000 58.219 58.200 0.032 0.000 1.107 239 S CB 0.000 63.222 63.200 0.036 0.000 0.593 239 S HN 0.000 nan 8.310 nan 0.000 0.517