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 2r0i_1_A DATA FIRST_RESID 48 DATA SEQUENCE PHIGNYRLLK TIGKGNFAKV KLARHILTGK EVAVKIIDKT QLNSSSLQKL DATA SEQUENCE FREVRIMKVL NHPNIVKLFE VIETEKTLYL VMEYASGGEV FDYLVAHGRM DATA SEQUENCE KEKEARAKFR QIVSAVQYCH QKFIVHRDLK AENLLLDADM NIKIADFXXX DATA SEQUENCE XXXXXXXXXX XXXGSPPYAA PELFQGKKYD GPEVDVWSLG VILYTLVSGS DATA SEQUENCE LPFDGQNLKE LRERVLRGKY RIPFYMSTDC ENLLKKFLIL NPSKRGTLEQ DATA SEQUENCE IMKDRWMNVG HEDDELKPYV APLPDYKDPR RTELMVSMGY TREEIQDSLV DATA SEQUENCE GQRYNEVMAT YLLLGY 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 48 P HA 0.000 nan 4.420 nan 0.000 0.216 48 P C 0.000 177.176 177.300 -0.206 0.000 1.155 48 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 48 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 49 H N 0.995 120.074 119.070 0.016 0.000 2.489 49 H HA 0.669 5.225 4.556 -0.001 0.000 0.343 49 H C -0.767 174.560 175.328 -0.003 0.000 1.086 49 H CA -0.507 55.546 56.048 0.009 0.000 1.198 49 H CB 2.781 32.537 29.762 -0.011 0.000 1.490 49 H HN 0.395 nan 8.280 nan 0.000 0.504 50 I N 1.111 121.766 120.570 0.142 0.000 2.769 50 I HA 0.451 4.620 4.170 -0.001 0.000 0.298 50 I C 1.011 177.172 176.117 0.073 0.000 1.128 50 I CA 0.455 61.747 61.300 -0.013 0.000 1.031 50 I CB 1.352 39.174 38.000 -0.297 0.000 1.235 50 I HN 0.823 nan 8.210 nan 0.000 0.423 51 G N 6.071 114.878 108.800 0.012 0.000 2.684 51 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.342 51 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.342 51 G C 0.464 175.348 174.900 -0.027 0.000 1.316 51 G CA 0.925 46.056 45.100 0.051 0.000 0.994 51 G HN 0.791 nan 8.290 nan 0.000 0.541 52 N N 0.726 119.330 118.700 -0.161 0.000 2.376 52 N HA 0.287 5.026 4.740 -0.001 0.000 0.249 52 N C -0.938 174.200 175.510 -0.620 0.000 1.140 52 N CA 0.263 53.051 53.050 -0.436 0.000 0.870 52 N CB 0.329 38.526 38.487 -0.482 0.000 1.124 52 N HN 0.455 nan 8.380 nan 0.000 0.505 53 Y N -0.634 119.698 120.300 0.052 0.000 2.350 53 Y HA 0.306 4.855 4.550 -0.001 0.000 0.338 53 Y C 0.495 176.470 175.900 0.126 0.000 0.961 53 Y CA -0.904 57.242 58.100 0.077 0.000 1.100 53 Y CB 1.428 39.928 38.460 0.066 0.000 1.179 53 Y HN -0.302 nan 8.280 nan 0.000 0.454 54 R N 4.760 125.363 120.500 0.173 0.000 2.198 54 R HA 0.488 4.827 4.340 -0.001 0.000 0.339 54 R C -0.664 175.651 176.300 0.025 0.000 1.020 54 R CA -0.661 55.450 56.100 0.018 0.000 0.864 54 R CB -0.712 29.577 30.300 -0.018 0.000 1.105 54 R HN 0.768 nan 8.270 nan 0.000 0.463 55 L N 5.593 126.814 121.223 -0.004 0.000 2.455 55 L HA 0.219 4.558 4.340 -0.001 0.000 0.272 55 L C 1.387 178.239 176.870 -0.031 0.000 1.174 55 L CA 0.113 54.953 54.840 -0.000 0.000 0.869 55 L CB 0.508 42.571 42.059 0.006 0.000 1.130 55 L HN 0.598 nan 8.230 nan 0.000 0.474 56 L N 3.033 124.237 121.223 -0.032 0.000 2.445 56 L HA 0.236 4.575 4.340 -0.001 0.000 0.207 56 L C 0.324 177.171 176.870 -0.038 0.000 1.053 56 L CA 0.324 55.139 54.840 -0.041 0.000 0.841 56 L CB 0.197 42.225 42.059 -0.050 0.000 1.074 56 L HN 0.680 nan 8.230 nan 0.000 0.479 57 K N -0.867 119.508 120.400 -0.042 0.000 2.598 57 K HA 0.284 4.603 4.320 -0.001 0.000 0.271 57 K C -1.237 175.347 176.600 -0.026 0.000 0.947 57 K CA -0.630 55.639 56.287 -0.030 0.000 0.854 57 K CB 1.119 33.602 32.500 -0.028 0.000 1.401 57 K HN -0.323 nan 8.250 nan 0.000 0.415 58 T N 2.664 117.212 114.554 -0.010 0.000 2.834 58 T HA 0.210 4.559 4.350 -0.001 0.000 0.298 58 T C 1.203 175.906 174.700 0.004 0.000 0.966 58 T CA -0.363 61.737 62.100 -0.001 0.000 1.141 58 T CB -0.056 68.815 68.868 0.006 0.000 0.905 58 T HN 0.615 nan 8.240 nan 0.000 0.535 59 I N 0.111 120.687 120.570 0.010 0.000 4.139 59 I HA 0.557 4.726 4.170 -0.001 0.000 0.335 59 I C 0.851 176.994 176.117 0.043 0.000 1.327 59 I CA -0.503 60.817 61.300 0.035 0.000 1.112 59 I CB 0.497 38.532 38.000 0.057 0.000 1.058 59 I HN 0.608 nan 8.210 nan 0.000 0.396 60 G N 1.492 110.311 108.800 0.031 0.000 2.755 60 G HA2 0.494 4.453 3.960 -0.001 0.000 0.297 60 G HA3 0.494 4.453 3.960 -0.001 0.000 0.297 60 G C -1.887 173.025 174.900 0.019 0.000 1.441 60 G CA -0.643 44.475 45.100 0.029 0.000 0.964 60 G HN 0.054 nan 8.290 nan 0.000 0.540 61 K N 1.171 121.581 120.400 0.016 0.000 2.652 61 K HA 0.607 4.926 4.320 -0.001 0.000 0.249 61 K C 0.176 176.782 176.600 0.010 0.000 0.986 61 K CA -0.499 55.795 56.287 0.011 0.000 0.867 61 K CB 1.588 34.094 32.500 0.010 0.000 1.201 61 K HN 0.793 nan 8.250 nan 0.000 0.450 62 G N 0.851 109.655 108.800 0.006 0.000 2.990 62 G HA2 0.300 4.259 3.960 -0.001 0.000 0.208 62 G HA3 0.300 4.259 3.960 -0.001 0.000 0.208 62 G C 0.570 175.471 174.900 0.002 0.000 1.334 62 G CA 0.171 45.275 45.100 0.006 0.000 1.024 62 G HN 0.577 nan 8.290 nan 0.000 0.574 63 N N -1.929 116.772 118.700 0.002 0.000 2.402 63 N HA 0.227 4.966 4.740 -0.001 0.000 0.174 63 N C 2.288 177.795 175.510 -0.004 0.000 1.027 63 N CA 1.555 54.605 53.050 -0.000 0.000 0.891 63 N CB -0.644 37.844 38.487 0.001 0.000 1.016 63 N HN 0.776 nan 8.380 nan 0.000 0.439 64 F N 0.001 119.948 119.950 -0.004 0.000 2.187 64 F HA 0.715 5.241 4.527 -0.001 0.000 0.295 64 F C 1.447 177.235 175.800 -0.020 0.000 1.091 64 F CA 0.803 58.798 58.000 -0.009 0.000 1.308 64 F CB -0.701 38.297 39.000 -0.003 0.000 1.030 64 F HN 0.730 nan 8.300 nan 0.000 0.487 65 A N -0.558 122.252 122.820 -0.017 0.000 2.515 65 A HA 0.636 4.956 4.320 -0.001 0.000 0.296 65 A C -0.612 176.963 177.584 -0.016 0.000 1.094 65 A CA -0.793 51.229 52.037 -0.026 0.000 0.718 65 A CB 1.299 20.286 19.000 -0.021 0.000 1.307 65 A HN 0.303 nan 8.150 nan 0.000 0.408 66 K N 0.531 120.919 120.400 -0.019 0.000 2.207 66 K HA 0.640 4.959 4.320 -0.001 0.000 0.255 66 K C -1.328 175.273 176.600 0.002 0.000 0.941 66 K CA -0.612 55.673 56.287 -0.004 0.000 0.825 66 K CB 2.165 34.665 32.500 -0.001 0.000 1.119 66 K HN 0.435 nan 8.250 nan 0.000 0.430 67 V N 3.838 123.759 119.914 0.012 0.000 2.417 67 V HA 0.326 4.445 4.120 -0.001 0.000 0.291 67 V C -0.306 175.795 176.094 0.012 0.000 1.024 67 V CA -0.917 61.394 62.300 0.018 0.000 0.861 67 V CB 1.423 33.266 31.823 0.033 0.000 0.985 67 V HN 0.592 nan 8.190 nan 0.000 0.436 68 K N 3.584 123.987 120.400 0.004 0.000 2.207 68 K HA 0.581 4.901 4.320 -0.001 0.000 0.255 68 K C -0.850 175.714 176.600 -0.060 0.000 0.941 68 K CA -0.967 55.310 56.287 -0.016 0.000 0.825 68 K CB 2.801 35.303 32.500 0.003 0.000 1.119 68 K HN 0.494 nan 8.250 nan 0.000 0.430 69 L N 1.889 123.042 121.223 -0.116 0.000 2.331 69 L HA 0.443 4.782 4.340 -0.001 0.000 0.278 69 L C -0.553 176.246 176.870 -0.117 0.000 1.106 69 L CA 0.277 54.979 54.840 -0.230 0.000 0.824 69 L CB 0.739 42.602 42.059 -0.327 0.000 1.142 69 L HN 0.809 nan 8.230 nan 0.000 0.443 70 A N 5.357 128.131 122.820 -0.077 0.000 2.485 70 A HA 0.848 5.167 4.320 -0.001 0.000 0.292 70 A C -0.976 176.644 177.584 0.060 0.000 1.147 70 A CA -0.858 51.192 52.037 0.023 0.000 0.750 70 A CB 1.196 20.258 19.000 0.102 0.000 1.331 70 A HN 0.722 nan 8.150 nan 0.000 0.419 71 R N 0.501 121.059 120.500 0.096 0.000 2.445 71 R HA 0.339 4.678 4.340 -0.001 0.000 0.308 71 R C -0.623 175.762 176.300 0.142 0.000 0.961 71 R CA -0.462 55.695 56.100 0.094 0.000 0.862 71 R CB 0.724 31.043 30.300 0.032 0.000 1.144 71 R HN 0.926 nan 8.270 nan 0.000 0.447 72 H N 6.661 125.749 119.070 0.031 0.000 2.899 72 H HA 0.041 4.597 4.556 -0.001 0.000 0.303 72 H C 0.932 176.172 175.328 -0.146 0.000 1.042 72 H CA -0.124 55.831 56.048 -0.156 0.000 1.479 72 H CB 0.899 30.571 29.762 -0.150 0.000 1.493 72 H HN 0.594 nan 8.280 nan 0.000 0.534 73 I N 5.494 125.736 120.570 -0.546 0.000 2.202 73 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 73 I C 2.524 178.437 176.117 -0.341 0.000 1.091 73 I CA 0.813 61.912 61.300 -0.335 0.000 1.368 73 I CB -0.770 37.071 38.000 -0.265 0.000 1.058 73 I HN 0.684 nan 8.210 nan 0.000 0.410 74 L N 0.422 121.305 121.223 -0.567 0.000 2.191 74 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 74 L C 2.195 179.024 176.870 -0.069 0.000 1.103 74 L CA 1.837 56.515 54.840 -0.271 0.000 0.769 74 L CB -0.734 41.211 42.059 -0.189 0.000 0.908 74 L HN 0.427 nan 8.230 nan 0.000 0.438 75 T N -5.984 108.584 114.554 0.023 0.000 2.975 75 T HA 0.303 4.652 4.350 -0.001 0.000 0.257 75 T C 1.461 176.186 174.700 0.041 0.000 1.003 75 T CA 0.379 62.538 62.100 0.097 0.000 0.932 75 T CB 0.934 69.916 68.868 0.189 0.000 1.087 75 T HN 0.312 nan 8.240 nan 0.000 0.512 76 G N 2.215 111.020 108.800 0.010 0.000 2.189 76 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.267 76 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.267 76 G C 0.069 174.981 174.900 0.019 0.000 0.975 76 G CA 0.106 45.209 45.100 0.006 0.000 0.644 76 G HN 0.547 nan 8.290 nan 0.000 0.537 77 K N 1.098 121.517 120.400 0.032 0.000 2.379 77 K HA 0.245 4.564 4.320 -0.001 0.000 0.284 77 K C 0.539 177.146 176.600 0.012 0.000 1.044 77 K CA -0.251 56.027 56.287 -0.016 0.000 0.974 77 K CB 1.113 33.543 32.500 -0.117 0.000 0.962 77 K HN 0.616 nan 8.250 nan 0.000 0.474 78 E N 2.511 122.712 120.200 0.002 0.000 2.257 78 E HA 0.154 4.503 4.350 -0.001 0.000 0.278 78 E C -0.443 176.185 176.600 0.047 0.000 1.049 78 E CA -0.505 55.908 56.400 0.022 0.000 0.876 78 E CB 0.585 30.312 29.700 0.047 0.000 1.035 78 E HN 0.348 nan 8.360 nan 0.000 0.419 79 V N 0.825 120.776 119.914 0.063 0.000 3.102 79 V HA 0.895 5.014 4.120 -0.001 0.000 0.312 79 V C -0.619 175.500 176.094 0.041 0.000 1.135 79 V CA -0.889 61.490 62.300 0.131 0.000 1.022 79 V CB 1.590 33.519 31.823 0.177 0.000 1.056 79 V HN 0.706 nan 8.190 nan 0.000 0.436 80 A N 1.628 124.513 122.820 0.107 0.000 2.292 80 A HA 0.832 5.151 4.320 -0.001 0.000 0.319 80 A C -0.564 177.034 177.584 0.023 0.000 1.206 80 A CA -0.627 51.441 52.037 0.050 0.000 0.835 80 A CB 1.251 20.347 19.000 0.159 0.000 1.164 80 A HN 1.393 nan 8.150 nan 0.000 0.505 81 V N 3.439 123.348 119.914 -0.009 0.000 2.350 81 V HA 0.286 4.406 4.120 -0.001 0.000 0.285 81 V C 0.197 176.304 176.094 0.022 0.000 1.014 81 V CA -0.642 61.648 62.300 -0.017 0.000 0.831 81 V CB 1.350 33.149 31.823 -0.040 0.000 1.000 81 V HN 0.904 nan 8.190 nan 0.000 0.433 82 K N 5.583 125.995 120.400 0.020 0.000 2.285 82 K HA 0.517 4.837 4.320 -0.001 0.000 0.286 82 K C -0.788 175.800 176.600 -0.019 0.000 1.072 82 K CA -0.338 55.951 56.287 0.005 0.000 0.913 82 K CB 0.537 33.035 32.500 -0.002 0.000 1.067 82 K HN 0.619 nan 8.250 nan 0.000 0.479 83 I N 6.579 127.117 120.570 -0.054 0.000 2.312 83 I HA 0.269 4.438 4.170 -0.001 0.000 0.290 83 I C -0.416 175.586 176.117 -0.191 0.000 1.008 83 I CA -0.779 60.404 61.300 -0.195 0.000 1.226 83 I CB 1.081 39.015 38.000 -0.111 0.000 1.371 83 I HN 0.442 nan 8.210 nan 0.000 0.468 84 I N 5.328 125.748 120.570 -0.251 0.000 2.418 84 I HA 0.177 4.346 4.170 -0.001 0.000 0.287 84 I C -0.154 175.869 176.117 -0.156 0.000 1.008 84 I CA -0.445 60.767 61.300 -0.148 0.000 1.104 84 I CB 1.615 39.557 38.000 -0.097 0.000 1.264 84 I HN 0.435 nan 8.210 nan 0.000 0.438 85 D N 6.412 126.753 120.400 -0.100 0.000 2.359 85 D HA 0.079 4.718 4.640 -0.001 0.000 0.250 85 D C 0.919 177.199 176.300 -0.034 0.000 1.264 85 D CA 0.224 54.184 54.000 -0.068 0.000 0.911 85 D CB 0.805 41.579 40.800 -0.044 0.000 1.056 85 D HN 0.414 nan 8.370 nan 0.000 0.499 86 K N 1.144 121.531 120.400 -0.022 0.000 2.283 86 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 86 K C 1.864 178.472 176.600 0.013 0.000 1.048 86 K CA 1.245 57.541 56.287 0.015 0.000 0.948 86 K CB 0.027 32.558 32.500 0.051 0.000 0.742 86 K HN 0.492 nan 8.250 nan 0.000 0.458 87 T N -0.838 113.719 114.554 0.005 0.000 3.007 87 T HA -0.081 4.268 4.350 -0.001 0.000 0.270 87 T C 1.560 176.260 174.700 0.001 0.000 1.107 87 T CA 0.739 62.843 62.100 0.005 0.000 1.118 87 T CB 0.060 68.931 68.868 0.005 0.000 0.889 87 T HN -0.004 nan 8.240 nan 0.000 0.506 88 Q N 0.290 120.089 119.800 -0.002 0.000 2.319 88 Q HA 0.426 4.765 4.340 -0.001 0.000 0.202 88 Q C 0.308 176.307 176.000 -0.002 0.000 0.896 88 Q CA 0.062 55.863 55.803 -0.003 0.000 0.942 88 Q CB 0.274 29.008 28.738 -0.005 0.000 1.083 88 Q HN 0.566 nan 8.270 nan 0.000 0.510 89 L N 2.527 123.750 121.223 0.000 0.000 2.307 89 L HA 0.252 4.591 4.340 -0.001 0.000 0.282 89 L C 0.535 177.402 176.870 -0.006 0.000 1.051 89 L CA -0.882 53.959 54.840 0.001 0.000 0.804 89 L CB 0.833 42.899 42.059 0.012 0.000 1.197 89 L HN 0.080 nan 8.230 nan 0.000 0.431 90 N N 0.347 119.041 118.700 -0.009 0.000 2.364 90 N HA 0.047 4.786 4.740 -0.001 0.000 0.264 90 N C 0.708 176.202 175.510 -0.027 0.000 1.263 90 N CA -0.453 52.587 53.050 -0.017 0.000 0.959 90 N CB 0.511 38.989 38.487 -0.015 0.000 1.204 90 N HN 0.478 nan 8.380 nan 0.000 0.550 91 S N -1.013 114.665 115.700 -0.036 0.000 2.368 91 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 91 S C 1.636 176.204 174.600 -0.054 0.000 1.030 91 S CA 1.773 59.940 58.200 -0.055 0.000 0.999 91 S CB -0.830 62.339 63.200 -0.053 0.000 0.844 91 S HN 0.735 nan 8.310 nan 0.000 0.459 92 S N 0.131 115.810 115.700 -0.035 0.000 2.461 92 S HA 0.088 4.557 4.470 -0.001 0.000 0.228 92 S C 1.899 176.490 174.600 -0.014 0.000 1.005 92 S CA 0.889 59.073 58.200 -0.027 0.000 0.942 92 S CB -0.338 62.850 63.200 -0.020 0.000 0.776 92 S HN 0.417 nan 8.310 nan 0.000 0.514 93 S N 2.308 118.002 115.700 -0.010 0.000 2.387 93 S HA 0.156 4.625 4.470 -0.001 0.000 0.226 93 S C 1.737 176.350 174.600 0.023 0.000 1.026 93 S CA 0.953 59.157 58.200 0.007 0.000 0.972 93 S CB -0.527 62.678 63.200 0.007 0.000 0.814 93 S HN 0.406 nan 8.310 nan 0.000 0.477 94 L N 1.501 122.722 121.223 -0.003 0.000 2.046 94 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 94 L C 3.016 179.868 176.870 -0.029 0.000 1.077 94 L CA 1.380 56.214 54.840 -0.011 0.000 0.747 94 L CB -0.763 41.218 42.059 -0.131 0.000 0.896 94 L HN 0.311 nan 8.230 nan 0.000 0.432 95 Q N -0.042 119.718 119.800 -0.067 0.000 2.096 95 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 95 Q C 2.573 178.605 176.000 0.052 0.000 0.982 95 Q CA 2.263 58.042 55.803 -0.039 0.000 0.850 95 Q CB -0.175 28.538 28.738 -0.042 0.000 0.901 95 Q HN 0.530 nan 8.270 nan 0.000 0.422 96 K N -0.161 120.270 120.400 0.051 0.000 2.116 96 K HA 0.095 4.414 4.320 -0.001 0.000 0.203 96 K C 2.159 178.814 176.600 0.092 0.000 1.052 96 K CA 0.953 57.275 56.287 0.058 0.000 0.952 96 K CB -0.941 31.579 32.500 0.033 0.000 0.729 96 K HN 0.529 nan 8.250 nan 0.000 0.446 97 L N -0.073 121.226 121.223 0.127 0.000 2.017 97 L HA 0.002 4.341 4.340 -0.001 0.000 0.208 97 L C 1.984 178.961 176.870 0.178 0.000 1.073 97 L CA 1.926 56.851 54.840 0.141 0.000 0.745 97 L CB -0.619 41.543 42.059 0.172 0.000 0.894 97 L HN 0.160 nan 8.230 nan 0.000 0.432 98 F N 0.243 120.185 119.950 -0.014 0.000 2.146 98 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 98 F C 2.770 178.558 175.800 -0.020 0.000 1.096 98 F CA 1.666 59.657 58.000 -0.016 0.000 1.275 98 F CB -0.835 38.159 39.000 -0.010 0.000 1.008 98 F HN 0.168 nan 8.300 nan 0.000 0.480 99 R N 0.978 121.577 120.500 0.165 0.000 2.091 99 R HA -0.252 4.087 4.340 -0.001 0.000 0.238 99 R C 2.136 178.452 176.300 0.027 0.000 1.136 99 R CA 2.126 58.272 56.100 0.076 0.000 0.959 99 R CB -0.611 29.727 30.300 0.063 0.000 0.856 99 R HN 0.430 nan 8.270 nan 0.000 0.437 100 E N 0.080 120.299 120.200 0.032 0.000 2.106 100 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 100 E C 1.879 178.444 176.600 -0.059 0.000 0.984 100 E CA 1.443 57.850 56.400 0.012 0.000 0.806 100 E CB 0.003 29.730 29.700 0.045 0.000 0.750 100 E HN 0.257 nan 8.360 nan 0.000 0.458 101 V N 1.108 120.974 119.914 -0.080 0.000 2.295 101 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 101 V C 2.661 178.655 176.094 -0.166 0.000 1.049 101 V CA 2.243 64.450 62.300 -0.154 0.000 1.024 101 V CB -0.638 31.058 31.823 -0.211 0.000 0.648 101 V HN 0.311 nan 8.190 nan 0.000 0.447 102 R N -0.215 120.221 120.500 -0.107 0.000 2.091 102 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 102 R C 2.206 178.436 176.300 -0.116 0.000 1.136 102 R CA 1.861 57.910 56.100 -0.085 0.000 0.959 102 R CB -0.325 29.959 30.300 -0.025 0.000 0.856 102 R HN 0.491 nan 8.270 nan 0.000 0.437 103 I N 0.149 120.635 120.570 -0.141 0.000 2.252 103 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 103 I C 2.397 178.326 176.117 -0.314 0.000 1.102 103 I CA 1.256 62.415 61.300 -0.235 0.000 1.385 103 I CB -0.197 37.622 38.000 -0.302 0.000 1.064 103 I HN 0.281 nan 8.210 nan 0.000 0.414 104 M N 0.267 119.689 119.600 -0.297 0.000 2.149 104 M HA -0.230 4.249 4.480 -0.001 0.000 0.261 104 M C 2.195 178.307 176.300 -0.313 0.000 1.064 104 M CA 1.796 56.918 55.300 -0.297 0.000 1.102 104 M CB -0.505 31.946 32.600 -0.249 0.000 1.369 104 M HN 0.165 nan 8.290 nan 0.000 0.408 105 K N -0.488 119.698 120.400 -0.357 0.000 2.211 105 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 105 K C 1.796 178.386 176.600 -0.016 0.000 1.050 105 K CA 0.877 56.929 56.287 -0.393 0.000 0.945 105 K CB 0.011 32.350 32.500 -0.269 0.000 0.732 105 K HN 0.164 nan 8.250 nan 0.000 0.451 106 V N 1.276 121.164 119.914 -0.044 0.000 3.354 106 V HA 0.032 4.151 4.120 -0.001 0.000 0.258 106 V C 0.636 176.774 176.094 0.074 0.000 1.159 106 V CA 0.419 62.736 62.300 0.029 0.000 1.125 106 V CB 0.036 31.845 31.823 -0.023 0.000 0.774 106 V HN 0.161 nan 8.190 nan 0.000 0.464 107 L N 1.560 122.805 121.223 0.036 0.000 2.265 107 L HA 0.397 4.736 4.340 -0.001 0.000 0.288 107 L C -0.107 176.890 176.870 0.212 0.000 1.058 107 L CA 0.019 54.969 54.840 0.182 0.000 0.809 107 L CB 0.603 42.664 42.059 0.003 0.000 1.179 107 L HN 0.129 nan 8.230 nan 0.000 0.429 108 N N 2.565 121.446 118.700 0.302 0.000 2.690 108 N HA 0.215 4.954 4.740 -0.001 0.000 0.255 108 N C -1.304 174.157 175.510 -0.083 0.000 1.195 108 N CA -0.345 52.782 53.050 0.129 0.000 0.790 108 N CB 0.406 39.001 38.487 0.180 0.000 1.216 108 N HN 0.500 nan 8.380 nan 0.000 0.528 109 H N 2.733 121.600 119.070 -0.338 0.000 2.806 109 H HA 0.415 4.970 4.556 -0.001 0.000 0.367 109 H C -2.189 172.872 175.328 -0.446 0.000 1.136 109 H CA -1.705 53.907 56.048 -0.726 0.000 1.178 109 H CB 2.639 31.834 29.762 -0.945 0.000 1.718 109 H HN 0.267 nan 8.280 nan 0.000 0.540 110 P HA -0.032 nan 4.420 nan 0.000 0.228 110 P C -0.209 177.060 177.300 -0.051 0.000 1.151 110 P CA 0.878 63.837 63.100 -0.235 0.000 0.770 110 P CB 0.362 31.896 31.700 -0.277 0.000 0.786 111 N N -0.620 118.152 118.700 0.121 0.000 2.338 111 N HA 0.274 5.014 4.740 -0.001 0.000 0.251 111 N C -0.199 175.316 175.510 0.009 0.000 1.199 111 N CA -0.130 52.953 53.050 0.054 0.000 0.879 111 N CB 0.459 38.971 38.487 0.042 0.000 1.159 111 N HN 0.114 nan 8.380 nan 0.000 0.514 112 I N 0.793 121.383 120.570 0.032 0.000 2.499 112 I HA 0.228 4.397 4.170 -0.001 0.000 0.288 112 I C -0.151 175.984 176.117 0.031 0.000 1.048 112 I CA -1.168 60.158 61.300 0.044 0.000 1.062 112 I CB 2.441 40.481 38.000 0.068 0.000 1.238 112 I HN -0.230 nan 8.210 nan 0.000 0.426 113 V N 5.650 125.587 119.914 0.038 0.000 2.611 113 V HA -0.148 3.971 4.120 -0.001 0.000 0.296 113 V C 0.595 176.650 176.094 -0.065 0.000 1.006 113 V CA 0.585 62.882 62.300 -0.005 0.000 1.194 113 V CB -0.281 31.553 31.823 0.018 0.000 0.871 113 V HN 0.588 nan 8.190 nan 0.000 0.470 114 K N 4.913 125.224 120.400 -0.147 0.000 2.350 114 K HA 0.320 4.639 4.320 -0.001 0.000 0.279 114 K C -0.655 175.647 176.600 -0.496 0.000 1.027 114 K CA -0.312 55.809 56.287 -0.276 0.000 0.969 114 K CB 0.824 33.153 32.500 -0.286 0.000 0.954 114 K HN 0.498 nan 8.250 nan 0.000 0.474 115 L N 5.017 126.035 121.223 -0.342 0.000 2.326 115 L HA 0.316 4.655 4.340 -0.001 0.000 0.278 115 L C -0.299 176.467 176.870 -0.173 0.000 1.092 115 L CA 0.477 55.138 54.840 -0.298 0.000 0.810 115 L CB 0.462 42.327 42.059 -0.324 0.000 1.153 115 L HN 0.775 nan 8.230 nan 0.000 0.439 116 F N 1.227 121.294 119.950 0.194 0.000 2.553 116 F HA 0.385 4.911 4.527 -0.001 0.000 0.282 116 F C 0.653 176.630 175.800 0.294 0.000 1.089 116 F CA -0.180 57.959 58.000 0.231 0.000 1.411 116 F CB 0.180 39.248 39.000 0.114 0.000 1.125 116 F HN 0.516 nan 8.300 nan 0.000 0.610 117 E N -0.237 120.204 120.200 0.402 0.000 2.363 117 E HA 0.511 4.860 4.350 -0.001 0.000 0.281 117 E C -1.889 174.817 176.600 0.176 0.000 0.953 117 E CA -0.467 56.122 56.400 0.315 0.000 0.778 117 E CB 2.567 32.440 29.700 0.287 0.000 1.220 117 E HN -0.237 nan 8.360 nan 0.000 0.431 118 V N 4.881 124.894 119.914 0.164 0.000 2.378 118 V HA 0.456 4.575 4.120 -0.001 0.000 0.288 118 V C -0.297 175.863 176.094 0.110 0.000 1.016 118 V CA -0.550 61.800 62.300 0.083 0.000 0.840 118 V CB 1.103 32.932 31.823 0.009 0.000 0.994 118 V HN 0.530 nan 8.190 nan 0.000 0.431 119 I N 4.436 125.089 120.570 0.139 0.000 2.339 119 I HA 0.469 4.638 4.170 -0.001 0.000 0.290 119 I C 0.054 176.296 176.117 0.209 0.000 0.994 119 I CA -0.279 61.115 61.300 0.157 0.000 1.191 119 I CB 1.394 39.455 38.000 0.101 0.000 1.343 119 I HN 0.586 nan 8.210 nan 0.000 0.458 120 E N 5.331 125.612 120.200 0.134 0.000 2.165 120 E HA 0.435 4.785 4.350 -0.001 0.000 0.266 120 E C -0.541 176.131 176.600 0.120 0.000 0.889 120 E CA -0.655 55.807 56.400 0.105 0.000 0.756 120 E CB 2.116 31.839 29.700 0.038 0.000 1.131 120 E HN 0.674 nan 8.360 nan 0.000 0.411 121 T N -0.901 113.734 114.554 0.136 0.000 2.927 121 T HA 0.249 4.598 4.350 -0.001 0.000 0.286 121 T C 1.043 175.793 174.700 0.083 0.000 1.040 121 T CA -0.803 61.365 62.100 0.114 0.000 1.010 121 T CB 1.488 70.442 68.868 0.144 0.000 1.177 121 T HN 0.342 nan 8.240 nan 0.000 0.546 122 E N 0.476 120.719 120.200 0.073 0.000 2.086 122 E HA -0.206 4.143 4.350 -0.001 0.000 0.200 122 E C 1.811 178.444 176.600 0.055 0.000 1.012 122 E CA 1.521 57.959 56.400 0.063 0.000 0.812 122 E CB -0.082 29.650 29.700 0.052 0.000 0.743 122 E HN 0.599 nan 8.360 nan 0.000 0.453 123 K N -0.470 119.958 120.400 0.047 0.000 2.308 123 K HA 0.073 4.392 4.320 -0.001 0.000 0.197 123 K C 0.216 176.813 176.600 -0.004 0.000 1.049 123 K CA 0.531 56.834 56.287 0.026 0.000 0.991 123 K CB 0.871 33.387 32.500 0.026 0.000 0.836 123 K HN -0.061 nan 8.250 nan 0.000 0.500 124 T N 0.833 115.378 114.554 -0.015 0.000 2.886 124 T HA 0.433 4.782 4.350 -0.001 0.000 0.292 124 T C -1.473 173.131 174.700 -0.159 0.000 1.012 124 T CA -0.700 61.313 62.100 -0.145 0.000 0.982 124 T CB 2.144 70.874 68.868 -0.231 0.000 1.018 124 T HN -0.100 nan 8.240 nan 0.000 0.451 125 L N 3.241 124.314 121.223 -0.250 0.000 2.341 125 L HA 0.660 4.999 4.340 -0.001 0.000 0.278 125 L C -1.769 174.919 176.870 -0.304 0.000 1.005 125 L CA -0.604 54.135 54.840 -0.169 0.000 0.818 125 L CB 0.881 42.880 42.059 -0.099 0.000 1.259 125 L HN 0.625 nan 8.230 nan 0.000 0.418 126 Y N 5.237 125.523 120.300 -0.023 0.000 2.341 126 Y HA 0.589 5.139 4.550 -0.001 0.000 0.338 126 Y C -0.671 175.198 175.900 -0.052 0.000 0.965 126 Y CA -0.844 57.235 58.100 -0.036 0.000 1.108 126 Y CB 1.383 39.822 38.460 -0.034 0.000 1.180 126 Y HN 0.312 nan 8.280 nan 0.000 0.458 127 L N 4.591 125.855 121.223 0.069 0.000 2.294 127 L HA 0.567 4.906 4.340 -0.001 0.000 0.283 127 L C -0.818 176.054 176.870 0.003 0.000 1.015 127 L CA -0.977 53.870 54.840 0.012 0.000 0.831 127 L CB 1.233 43.275 42.059 -0.028 0.000 1.217 127 L HN 0.359 nan 8.230 nan 0.000 0.420 128 V N 5.421 125.333 119.914 -0.004 0.000 2.364 128 V HA 0.491 4.610 4.120 -0.001 0.000 0.272 128 V C 0.328 176.482 176.094 0.099 0.000 1.036 128 V CA -0.246 62.041 62.300 -0.021 0.000 0.880 128 V CB 1.155 32.895 31.823 -0.137 0.000 0.991 128 V HN 0.821 nan 8.190 nan 0.000 0.460 129 M N 1.913 121.577 119.600 0.106 0.000 2.716 129 M HA 0.674 5.153 4.480 -0.001 0.000 0.278 129 M C -0.475 175.888 176.300 0.104 0.000 1.281 129 M CA -0.893 54.386 55.300 -0.035 0.000 0.814 129 M CB 2.037 34.594 32.600 -0.071 0.000 1.719 129 M HN 0.411 nan 8.290 nan 0.000 0.457 130 E N 1.258 121.392 120.200 -0.110 0.000 2.415 130 E HA 0.002 4.352 4.350 -0.001 0.000 0.263 130 E C -1.783 174.934 176.600 0.195 0.000 0.995 130 E CA -0.052 56.424 56.400 0.127 0.000 0.915 130 E CB 0.575 30.249 29.700 -0.043 0.000 0.951 130 E HN 0.527 nan 8.360 nan 0.000 0.449 131 Y N 3.514 123.870 120.300 0.094 0.000 2.365 131 Y HA 0.387 4.936 4.550 -0.001 0.000 0.340 131 Y C -0.667 175.259 175.900 0.042 0.000 1.016 131 Y CA -1.176 56.958 58.100 0.056 0.000 1.196 131 Y CB 0.881 39.373 38.460 0.054 0.000 1.167 131 Y HN 0.464 nan 8.280 nan 0.000 0.509 132 A N 4.590 127.177 122.820 -0.388 0.000 2.341 132 A HA 0.392 4.711 4.320 -0.001 0.000 0.326 132 A C 0.636 177.792 177.584 -0.713 0.000 1.402 132 A CA 0.013 51.804 52.037 -0.410 0.000 0.957 132 A CB -0.369 18.525 19.000 -0.176 0.000 1.151 132 A HN 0.916 nan 8.150 nan 0.000 0.533 133 S N 1.609 116.837 115.700 -0.786 0.000 2.631 133 S HA 0.119 4.588 4.470 -0.001 0.000 0.217 133 S C 1.173 175.629 174.600 -0.239 0.000 0.958 133 S CA 0.613 58.399 58.200 -0.691 0.000 0.920 133 S CB 0.112 63.059 63.200 -0.421 0.000 0.776 133 S HN 0.908 nan 8.310 nan 0.000 0.517 134 G N 0.300 108.989 108.800 -0.185 0.000 3.189 134 G HA2 0.532 4.491 3.960 -0.001 0.000 0.225 134 G HA3 0.532 4.491 3.960 -0.001 0.000 0.225 134 G C 0.853 175.731 174.900 -0.036 0.000 1.159 134 G CA 0.018 45.069 45.100 -0.081 0.000 0.763 134 G HN 1.088 nan 8.290 nan 0.000 0.549 135 G N 0.210 108.983 108.800 -0.046 0.000 2.642 135 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.231 135 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.231 135 G C -0.409 174.488 174.900 -0.005 0.000 1.338 135 G CA -0.418 44.682 45.100 -0.001 0.000 0.883 135 G HN 0.471 nan 8.290 nan 0.000 0.570 136 E N -0.817 119.398 120.200 0.024 0.000 2.242 136 E HA 0.487 4.837 4.350 -0.001 0.000 0.275 136 E C 1.337 177.965 176.600 0.046 0.000 1.002 136 E CA -0.555 55.855 56.400 0.016 0.000 0.841 136 E CB 2.191 31.903 29.700 0.020 0.000 1.109 136 E HN 0.335 nan 8.360 nan 0.000 0.394 137 V N 2.013 121.934 119.914 0.012 0.000 2.332 137 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 137 V C 2.425 178.591 176.094 0.119 0.000 1.055 137 V CA 2.663 64.983 62.300 0.032 0.000 1.038 137 V CB -1.008 30.803 31.823 -0.019 0.000 0.651 137 V HN 0.803 nan 8.190 nan 0.000 0.450 138 F N 0.723 120.721 119.950 0.080 0.000 2.027 138 F HA -0.361 4.165 4.527 -0.001 0.000 0.297 138 F C 2.374 178.234 175.800 0.100 0.000 1.129 138 F CA 2.626 60.679 58.000 0.089 0.000 1.195 138 F CB -1.610 37.426 39.000 0.060 0.000 0.960 138 F HN 0.381 nan 8.300 nan 0.000 0.485 139 D N -1.839 118.615 120.400 0.090 0.000 2.190 139 D HA -0.187 4.452 4.640 -0.001 0.000 0.200 139 D C 1.720 178.088 176.300 0.112 0.000 0.992 139 D CA 1.945 55.995 54.000 0.084 0.000 0.854 139 D CB -0.969 39.873 40.800 0.071 0.000 0.936 139 D HN 0.725 nan 8.370 nan 0.000 0.462 140 Y N 0.792 121.105 120.300 0.022 0.000 2.395 140 Y HA 0.029 4.578 4.550 -0.002 0.000 0.293 140 Y C 2.002 177.946 175.900 0.073 0.000 1.123 140 Y CA 0.728 58.843 58.100 0.025 0.000 1.227 140 Y CB -0.104 38.348 38.460 -0.014 0.000 1.012 140 Y HN -0.092 nan 8.280 nan 0.000 0.552 141 L N -1.485 119.875 121.223 0.228 0.000 2.068 141 L HA -0.143 4.196 4.340 -0.001 0.000 0.204 141 L C 2.319 179.219 176.870 0.050 0.000 1.076 141 L CA 0.893 55.832 54.840 0.166 0.000 0.753 141 L CB -0.680 41.470 42.059 0.151 0.000 0.910 141 L HN 0.018 nan 8.230 nan 0.000 0.439 142 V N 0.395 120.335 119.914 0.043 0.000 2.324 142 V HA -0.353 3.766 4.120 -0.001 0.000 0.250 142 V C 2.709 178.791 176.094 -0.020 0.000 1.060 142 V CA 2.055 64.363 62.300 0.013 0.000 1.042 142 V CB -1.124 30.715 31.823 0.027 0.000 0.650 142 V HN 0.506 nan 8.190 nan 0.000 0.450 143 A N -0.671 122.126 122.820 -0.038 0.000 1.929 143 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 143 A C 2.136 179.659 177.584 -0.101 0.000 1.176 143 A CA 2.053 54.046 52.037 -0.073 0.000 0.628 143 A CB -0.579 18.368 19.000 -0.088 0.000 0.816 143 A HN 0.775 nan 8.150 nan 0.000 0.444 144 H N -1.953 116.944 119.070 -0.287 0.000 2.604 144 H HA 0.411 4.966 4.556 -0.001 0.000 0.273 144 H C 0.912 176.132 175.328 -0.181 0.000 0.971 144 H CA 1.155 57.005 56.048 -0.330 0.000 1.249 144 H CB 0.326 29.656 29.762 -0.720 0.000 1.449 144 H HN 0.772 nan 8.280 nan 0.000 0.512 145 G N 0.502 109.163 108.800 -0.231 0.000 2.526 145 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.250 145 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.250 145 G C -0.912 173.896 174.900 -0.152 0.000 1.289 145 G CA -0.526 44.435 45.100 -0.232 0.000 0.947 145 G HN 0.684 nan 8.290 nan 0.000 0.517 146 R N -0.553 119.852 120.500 -0.158 0.000 2.698 146 R HA 0.456 4.795 4.340 -0.001 0.000 0.266 146 R C 0.805 177.087 176.300 -0.029 0.000 1.026 146 R CA -0.020 56.025 56.100 -0.093 0.000 1.102 146 R CB 0.180 30.372 30.300 -0.181 0.000 0.978 146 R HN 0.524 nan 8.270 nan 0.000 0.436 147 M N 2.174 121.842 119.600 0.114 0.000 2.217 147 M HA 0.172 4.652 4.480 -0.001 0.000 0.354 147 M C 0.123 176.466 176.300 0.072 0.000 1.225 147 M CA -0.328 55.086 55.300 0.190 0.000 1.137 147 M CB 0.846 33.566 32.600 0.200 0.000 1.576 147 M HN 0.386 nan 8.290 nan 0.000 0.461 148 K N 2.353 122.799 120.400 0.078 0.000 2.380 148 K HA -0.002 4.317 4.320 -0.001 0.000 0.267 148 K C 0.876 177.535 176.600 0.097 0.000 0.990 148 K CA 0.239 56.551 56.287 0.041 0.000 0.946 148 K CB 0.316 32.839 32.500 0.038 0.000 0.937 148 K HN 0.644 nan 8.250 nan 0.000 0.491 149 E N 1.992 122.269 120.200 0.128 0.000 2.118 149 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 149 E C 2.042 178.700 176.600 0.096 0.000 0.992 149 E CA 1.997 58.548 56.400 0.251 0.000 0.804 149 E CB 0.030 29.935 29.700 0.342 0.000 0.741 149 E HN 0.630 nan 8.360 nan 0.000 0.458 150 K N 1.521 121.930 120.400 0.015 0.000 2.097 150 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 150 K C 1.750 178.344 176.600 -0.010 0.000 1.049 150 K CA 1.530 57.788 56.287 -0.048 0.000 0.933 150 K CB -0.572 31.906 32.500 -0.036 0.000 0.717 150 K HN 0.130 nan 8.250 nan 0.000 0.442 151 E N -0.536 119.689 120.200 0.041 0.000 2.072 151 E HA -0.004 4.346 4.350 -0.001 0.000 0.190 151 E C 2.423 179.070 176.600 0.078 0.000 0.982 151 E CA 0.782 57.212 56.400 0.050 0.000 0.803 151 E CB -0.110 29.634 29.700 0.074 0.000 0.755 151 E HN 0.528 nan 8.360 nan 0.000 0.453 152 A N 1.764 124.667 122.820 0.138 0.000 1.948 152 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 152 A C 2.144 179.907 177.584 0.298 0.000 1.177 152 A CA 1.827 53.994 52.037 0.215 0.000 0.636 152 A CB -0.583 18.584 19.000 0.278 0.000 0.815 152 A HN 0.185 nan 8.150 nan 0.000 0.449 153 R N -0.495 120.091 120.500 0.143 0.000 2.073 153 R HA -0.004 4.335 4.340 -0.001 0.000 0.229 153 R C 2.286 178.615 176.300 0.048 0.000 1.120 153 R CA 1.353 57.419 56.100 -0.058 0.000 0.967 153 R CB -0.457 29.477 30.300 -0.610 0.000 0.862 153 R HN 0.392 nan 8.270 nan 0.000 0.436 154 A N 1.739 124.580 122.820 0.036 0.000 1.908 154 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 154 A C 1.886 179.494 177.584 0.040 0.000 1.181 154 A CA 1.605 53.665 52.037 0.038 0.000 0.627 154 A CB -0.295 18.721 19.000 0.028 0.000 0.818 154 A HN 0.264 nan 8.150 nan 0.000 0.445 155 K N -1.619 118.822 120.400 0.069 0.000 2.116 155 K HA 0.011 4.331 4.320 -0.001 0.000 0.203 155 K C 1.721 178.400 176.600 0.131 0.000 1.052 155 K CA 0.949 57.272 56.287 0.060 0.000 0.952 155 K CB -0.539 31.980 32.500 0.032 0.000 0.729 155 K HN 0.508 nan 8.250 nan 0.000 0.446 156 F N 2.614 122.596 119.950 0.053 0.000 2.293 156 F HA -0.003 4.523 4.527 -0.002 0.000 0.297 156 F C 2.241 178.087 175.800 0.076 0.000 1.089 156 F CA 0.816 58.868 58.000 0.087 0.000 1.377 156 F CB 0.034 39.167 39.000 0.222 0.000 1.051 156 F HN -0.121 nan 8.300 nan 0.000 0.511 157 R N -0.063 120.487 120.500 0.082 0.000 2.103 157 R HA -0.223 4.117 4.340 -0.001 0.000 0.242 157 R C 2.184 178.422 176.300 -0.102 0.000 1.142 157 R CA 2.055 58.118 56.100 -0.060 0.000 0.960 157 R CB -0.495 29.739 30.300 -0.110 0.000 0.858 157 R HN 0.436 nan 8.270 nan 0.000 0.439 158 Q N 0.132 119.890 119.800 -0.070 0.000 2.079 158 Q HA -0.114 4.225 4.340 -0.001 0.000 0.200 158 Q C 2.193 178.116 176.000 -0.129 0.000 0.974 158 Q CA 1.257 57.023 55.803 -0.062 0.000 0.840 158 Q CB -0.078 28.635 28.738 -0.041 0.000 0.898 158 Q HN 0.370 nan 8.270 nan 0.000 0.430 159 I N -0.047 120.416 120.570 -0.178 0.000 2.142 159 I HA -0.275 3.894 4.170 -0.001 0.000 0.240 159 I C 2.225 178.138 176.117 -0.341 0.000 1.078 159 I CA 0.983 62.133 61.300 -0.250 0.000 1.343 159 I CB -0.308 37.563 38.000 -0.215 0.000 1.046 159 I HN 0.027 nan 8.210 nan 0.000 0.405 160 V N -0.170 119.460 119.914 -0.473 0.000 2.343 160 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 160 V C 2.604 178.581 176.094 -0.196 0.000 1.051 160 V CA 2.130 64.209 62.300 -0.369 0.000 1.036 160 V CB -0.577 31.010 31.823 -0.394 0.000 0.654 160 V HN 0.479 nan 8.190 nan 0.000 0.451 161 S N 0.017 115.632 115.700 -0.141 0.000 2.365 161 S HA -0.251 4.218 4.470 -0.001 0.000 0.225 161 S C 2.145 176.634 174.600 -0.185 0.000 1.039 161 S CA 1.926 60.111 58.200 -0.026 0.000 1.033 161 S CB -0.370 62.888 63.200 0.096 0.000 0.887 161 S HN 0.627 nan 8.310 nan 0.000 0.447 162 A N 0.563 123.102 122.820 -0.468 0.000 1.877 162 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 162 A C 2.371 179.769 177.584 -0.309 0.000 1.186 162 A CA 1.846 53.414 52.037 -0.781 0.000 0.620 162 A CB -1.002 17.668 19.000 -0.550 0.000 0.822 162 A HN 0.473 nan 8.150 nan 0.000 0.443 163 V N 0.016 119.774 119.914 -0.260 0.000 2.379 163 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 163 V C 2.737 178.570 176.094 -0.435 0.000 1.044 163 V CA 1.965 64.089 62.300 -0.293 0.000 1.036 163 V CB -0.668 30.985 31.823 -0.284 0.000 0.664 163 V HN 0.651 nan 8.190 nan 0.000 0.453 164 Q N -0.370 119.274 119.800 -0.259 0.000 2.124 164 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 164 Q C 2.194 178.174 176.000 -0.032 0.000 0.977 164 Q CA 2.170 57.891 55.803 -0.137 0.000 0.850 164 Q CB -0.372 28.361 28.738 -0.009 0.000 0.901 164 Q HN 0.773 nan 8.270 nan 0.000 0.429 165 Y N 0.262 120.501 120.300 -0.102 0.000 2.181 165 Y HA -0.237 4.312 4.550 -0.001 0.000 0.288 165 Y C 2.463 178.333 175.900 -0.050 0.000 1.146 165 Y CA 1.712 59.806 58.100 -0.009 0.000 1.164 165 Y CB -0.614 37.898 38.460 0.088 0.000 0.982 165 Y HN 0.196 nan 8.280 nan 0.000 0.515 166 C N 0.460 119.670 119.300 -0.150 0.000 2.413 166 C HA -0.226 4.233 4.460 -0.001 0.000 0.276 166 C C 2.543 177.478 174.990 -0.091 0.000 1.236 166 C CA 1.792 60.714 59.018 -0.161 0.000 1.735 166 C CB -1.626 26.136 27.740 0.036 0.000 2.031 166 C HN 0.685 nan 8.230 nan 0.000 0.474 167 H N -0.186 118.824 119.070 -0.101 0.000 2.353 167 H HA -0.191 4.364 4.556 -0.001 0.000 0.300 167 H C 2.420 177.567 175.328 -0.301 0.000 1.090 167 H CA 1.285 57.264 56.048 -0.115 0.000 1.327 167 H CB -0.221 29.522 29.762 -0.032 0.000 1.383 167 H HN 0.588 nan 8.280 nan 0.000 0.508 168 Q N 0.896 120.585 119.800 -0.184 0.000 2.197 168 Q HA -0.185 4.154 4.340 -0.001 0.000 0.211 168 Q C 1.301 176.879 176.000 -0.703 0.000 0.993 168 Q CA 1.492 57.074 55.803 -0.368 0.000 0.883 168 Q CB 0.026 28.620 28.738 -0.240 0.000 0.916 168 Q HN 0.443 nan 8.270 nan 0.000 0.418 169 K N -0.497 119.560 120.400 -0.571 0.000 2.469 169 K HA 0.049 4.368 4.320 -0.001 0.000 0.201 169 K C -0.653 175.760 176.600 -0.312 0.000 1.028 169 K CA -0.149 55.845 56.287 -0.489 0.000 1.170 169 K CB 0.384 32.659 32.500 -0.375 0.000 0.874 169 K HN 0.091 nan 8.250 nan 0.000 0.507 170 F N -0.587 119.355 119.950 -0.013 0.000 3.034 170 F HA -0.242 4.284 4.527 -0.001 0.000 0.286 170 F C -0.048 175.762 175.800 0.016 0.000 0.804 170 F CA 0.173 58.173 58.000 0.001 0.000 1.161 170 F CB -2.435 36.558 39.000 -0.013 0.000 1.317 170 F HN 0.017 nan 8.300 nan 0.000 0.453 171 I N 0.380 121.010 120.570 0.100 0.000 2.336 171 I HA 0.443 4.612 4.170 -0.001 0.000 0.292 171 I C 0.125 176.383 176.117 0.234 0.000 0.991 171 I CA -0.855 60.516 61.300 0.119 0.000 1.227 171 I CB 1.295 39.309 38.000 0.023 0.000 1.366 171 I HN -0.188 nan 8.210 nan 0.000 0.466 172 V N 5.777 125.818 119.914 0.211 0.000 2.435 172 V HA 0.168 4.287 4.120 -0.001 0.000 0.290 172 V C 0.941 177.190 176.094 0.257 0.000 1.030 172 V CA -0.494 61.956 62.300 0.250 0.000 0.881 172 V CB 1.371 33.259 31.823 0.107 0.000 0.983 172 V HN 0.754 nan 8.190 nan 0.000 0.445 173 H N 4.668 123.867 119.070 0.216 0.000 2.307 173 H HA 0.025 4.580 4.556 -0.002 0.000 0.303 173 H C 1.702 177.072 175.328 0.071 0.000 1.073 173 H CA 2.135 58.252 56.048 0.116 0.000 1.338 173 H CB 0.357 30.092 29.762 -0.047 0.000 1.389 173 H HN 0.722 nan 8.280 nan 0.000 0.503 174 R N -0.939 119.738 120.500 0.294 0.000 3.746 174 R HA -0.190 4.149 4.340 -0.001 0.000 0.465 174 R C -0.195 176.274 176.300 0.281 0.000 0.725 174 R CA 1.465 57.700 56.100 0.226 0.000 1.545 174 R CB -1.474 28.923 30.300 0.161 0.000 2.197 174 R HN 0.384 nan 8.270 nan 0.000 0.438 175 D N 0.422 121.060 120.400 0.398 0.000 2.740 175 D HA 0.261 4.900 4.640 -0.001 0.000 0.301 175 D C -0.384 175.968 176.300 0.088 0.000 1.408 175 D CA -0.159 53.992 54.000 0.252 0.000 0.808 175 D CB 0.381 41.278 40.800 0.162 0.000 1.128 175 D HN 0.110 nan 8.370 nan 0.000 0.465 176 L N 1.691 122.857 121.223 -0.094 0.000 2.453 176 L HA 0.210 4.549 4.340 -0.001 0.000 0.272 176 L C 0.767 177.365 176.870 -0.454 0.000 1.182 176 L CA 0.631 55.211 54.840 -0.434 0.000 0.858 176 L CB 0.396 42.251 42.059 -0.340 0.000 1.120 176 L HN 0.160 nan 8.230 nan 0.000 0.474 177 K N 1.975 122.013 120.400 -0.604 0.000 2.580 177 K HA 0.516 4.835 4.320 -0.001 0.000 0.288 177 K C 0.148 176.402 176.600 -0.577 0.000 1.041 177 K CA -0.263 55.390 56.287 -1.056 0.000 0.855 177 K CB 0.880 32.815 32.500 -0.942 0.000 1.543 177 K HN 0.255 nan 8.250 nan 0.000 0.388 178 A N 0.634 123.195 122.820 -0.432 0.000 1.933 178 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 178 A C 1.647 179.173 177.584 -0.096 0.000 1.175 178 A CA 2.026 53.993 52.037 -0.117 0.000 0.628 178 A CB -0.863 18.174 19.000 0.061 0.000 0.814 178 A HN 0.752 nan 8.150 nan 0.000 0.444 179 E N 0.390 120.530 120.200 -0.101 0.000 2.204 179 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 179 E C 1.496 178.044 176.600 -0.087 0.000 0.990 179 E CA 1.343 57.703 56.400 -0.066 0.000 0.821 179 E CB -0.484 29.188 29.700 -0.047 0.000 0.750 179 E HN 0.783 nan 8.360 nan 0.000 0.477 180 N N -0.444 118.167 118.700 -0.148 0.000 2.512 180 N HA 0.017 4.756 4.740 -0.001 0.000 0.183 180 N C -0.445 174.977 175.510 -0.148 0.000 1.073 180 N CA 0.258 53.208 53.050 -0.167 0.000 0.911 180 N CB 0.181 38.490 38.487 -0.296 0.000 0.964 180 N HN 0.076 nan 8.380 nan 0.000 0.447 181 L N 1.913 123.061 121.223 -0.125 0.000 2.287 181 L HA 0.372 4.711 4.340 -0.001 0.000 0.280 181 L C -0.503 176.323 176.870 -0.074 0.000 1.055 181 L CA -0.346 54.433 54.840 -0.102 0.000 0.863 181 L CB 0.604 42.609 42.059 -0.089 0.000 1.245 181 L HN -0.009 nan 8.230 nan 0.000 0.432 182 L N 3.360 124.540 121.223 -0.072 0.000 2.416 182 L HA 0.603 4.942 4.340 -0.001 0.000 0.263 182 L C -0.275 176.544 176.870 -0.085 0.000 1.065 182 L CA -0.840 53.960 54.840 -0.067 0.000 0.798 182 L CB 1.408 43.431 42.059 -0.061 0.000 1.267 182 L HN 0.415 nan 8.230 nan 0.000 0.467 183 L N 0.484 121.650 121.223 -0.096 0.000 2.365 183 L HA 0.358 4.697 4.340 -0.001 0.000 0.273 183 L C -0.600 176.200 176.870 -0.117 0.000 1.000 183 L CA -0.904 53.869 54.840 -0.113 0.000 0.819 183 L CB 1.926 43.905 42.059 -0.134 0.000 1.284 183 L HN 0.628 nan 8.230 nan 0.000 0.418 184 D N 2.028 122.366 120.400 -0.103 0.000 2.440 184 D HA 0.178 4.818 4.640 -0.001 0.000 0.269 184 D C 1.061 177.307 176.300 -0.089 0.000 1.249 184 D CA -0.185 53.751 54.000 -0.106 0.000 1.055 184 D CB 0.797 41.560 40.800 -0.062 0.000 1.104 184 D HN 0.487 nan 8.370 nan 0.000 0.561 185 A N -0.664 122.114 122.820 -0.070 0.000 2.076 185 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 185 A C 1.113 178.681 177.584 -0.026 0.000 1.160 185 A CA 1.422 53.435 52.037 -0.039 0.000 0.653 185 A CB -0.459 18.534 19.000 -0.012 0.000 0.801 185 A HN 0.516 nan 8.150 nan 0.000 0.455 186 D N -1.210 119.172 120.400 -0.030 0.000 2.402 186 D HA 0.193 4.832 4.640 -0.001 0.000 0.216 186 D C 0.499 176.770 176.300 -0.049 0.000 1.128 186 D CA 0.037 54.021 54.000 -0.028 0.000 0.833 186 D CB 0.370 41.160 40.800 -0.016 0.000 0.971 186 D HN 0.241 nan 8.370 nan 0.000 0.503 187 M N -0.112 119.445 119.600 -0.072 0.000 2.899 187 M HA -0.201 4.278 4.480 -0.001 0.000 0.195 187 M C -0.567 175.666 176.300 -0.113 0.000 0.603 187 M CA 0.534 55.763 55.300 -0.118 0.000 0.712 187 M CB -2.007 30.512 32.600 -0.134 0.000 2.569 187 M HN 0.057 nan 8.290 nan 0.000 0.406 188 N N 1.399 120.052 118.700 -0.078 0.000 2.518 188 N HA 0.289 5.028 4.740 -0.001 0.000 0.266 188 N C 0.364 175.827 175.510 -0.077 0.000 1.196 188 N CA -0.244 52.766 53.050 -0.067 0.000 0.947 188 N CB 0.871 39.331 38.487 -0.044 0.000 1.098 188 N HN 0.219 nan 8.380 nan 0.000 0.450 189 I N 1.968 122.494 120.570 -0.073 0.000 2.710 189 I HA -0.073 4.096 4.170 -0.001 0.000 0.286 189 I C 0.694 176.775 176.117 -0.060 0.000 1.181 189 I CA 0.668 61.924 61.300 -0.074 0.000 1.430 189 I CB -0.131 37.828 38.000 -0.068 0.000 1.367 189 I HN 0.166 nan 8.210 nan 0.000 0.577 190 K N 7.693 128.056 120.400 -0.061 0.000 2.535 190 K HA 0.477 4.796 4.320 -0.001 0.000 0.253 190 K C -0.510 176.064 176.600 -0.044 0.000 0.953 190 K CA -0.640 55.622 56.287 -0.042 0.000 0.863 190 K CB 1.899 34.376 32.500 -0.038 0.000 1.111 190 K HN 0.430 nan 8.250 nan 0.000 0.431 191 I N 2.508 123.056 120.570 -0.038 0.000 2.533 191 I HA 0.056 4.225 4.170 -0.001 0.000 0.284 191 I C 0.683 176.813 176.117 0.022 0.000 1.109 191 I CA 0.062 61.333 61.300 -0.048 0.000 1.412 191 I CB 0.747 38.704 38.000 -0.071 0.000 1.396 191 I HN 0.517 nan 8.210 nan 0.000 0.543 192 A N 4.881 127.687 122.820 -0.023 0.000 2.322 192 A HA 0.625 4.945 4.320 -0.001 0.000 0.327 192 A C -0.646 176.937 177.584 -0.002 0.000 1.134 192 A CA -0.472 51.582 52.037 0.029 0.000 0.831 192 A CB 0.775 19.781 19.000 0.011 0.000 1.288 192 A HN 0.773 nan 8.150 nan 0.000 0.472 193 D N -0.891 119.561 120.400 0.086 0.000 4.736 193 D HA -0.118 4.521 4.640 -0.001 0.000 0.234 193 D C -1.095 175.158 176.300 -0.077 0.000 1.210 193 D CA 1.218 55.244 54.000 0.043 0.000 1.126 193 D CB -0.911 39.886 40.800 -0.004 0.000 0.669 193 D HN 0.338 nan 8.370 nan 0.000 0.319 212 S N 0.432 116.242 115.700 0.184 0.000 2.406 212 S HA 0.052 4.522 4.470 -0.001 0.000 0.224 212 S C -0.063 174.708 174.600 0.286 0.000 1.030 212 S CA 0.990 59.327 58.200 0.227 0.000 0.958 212 S CB -0.627 62.642 63.200 0.116 0.000 0.811 212 S HN 0.227 nan 8.310 nan 0.000 0.489 213 P HA 0.001 nan 4.420 nan 0.000 0.215 213 P C -1.522 175.925 177.300 0.246 0.000 1.153 213 P CA 1.431 64.665 63.100 0.225 0.000 0.853 213 P CB -1.338 30.481 31.700 0.197 0.000 0.788 214 P HA -0.148 nan 4.420 nan 0.000 0.222 214 P C 0.683 177.961 177.300 -0.036 0.000 1.142 214 P CA 1.344 64.459 63.100 0.025 0.000 0.788 214 P CB -0.557 31.053 31.700 -0.151 0.000 0.767 215 Y N -1.592 118.858 120.300 0.250 0.000 2.457 215 Y HA 0.379 4.928 4.550 -0.001 0.000 0.263 215 Y C 1.321 177.442 175.900 0.368 0.000 1.164 215 Y CA -0.543 57.731 58.100 0.290 0.000 1.274 215 Y CB -0.415 38.153 38.460 0.181 0.000 1.097 215 Y HN -0.191 nan 8.280 nan 0.000 0.523 216 A N 1.265 124.319 122.820 0.389 0.000 2.450 216 A HA 0.596 4.915 4.320 -0.001 0.000 0.255 216 A C 0.577 178.201 177.584 0.067 0.000 1.096 216 A CA -0.130 52.049 52.037 0.236 0.000 0.778 216 A CB -0.170 18.819 19.000 -0.018 0.000 1.031 216 A HN 0.321 nan 8.150 nan 0.000 0.494 217 A N 4.297 127.079 122.820 -0.063 0.000 2.366 217 A HA 0.553 4.873 4.320 -0.001 0.000 0.249 217 A C -0.955 176.260 177.584 -0.613 0.000 1.084 217 A CA -1.046 50.503 52.037 -0.814 0.000 0.794 217 A CB -0.129 18.599 19.000 -0.454 0.000 1.034 217 A HN 0.652 nan 8.150 nan 0.000 0.491 218 P HA -0.218 nan 4.420 nan 0.000 0.218 218 P C 1.048 178.238 177.300 -0.182 0.000 1.148 218 P CA 1.592 64.448 63.100 -0.406 0.000 0.822 218 P CB -0.047 31.372 31.700 -0.467 0.000 0.784 219 E N 0.385 120.482 120.200 -0.172 0.000 2.219 219 E HA -0.202 4.147 4.350 -0.001 0.000 0.198 219 E C 2.021 178.605 176.600 -0.027 0.000 0.998 219 E CA 0.881 57.249 56.400 -0.054 0.000 0.818 219 E CB -1.413 28.266 29.700 -0.035 0.000 0.741 219 E HN 0.200 nan 8.360 nan 0.000 0.477 220 L N 0.456 121.615 121.223 -0.106 0.000 2.042 220 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 220 L C 2.044 178.584 176.870 -0.551 0.000 1.076 220 L CA 1.712 56.230 54.840 -0.536 0.000 0.749 220 L CB -0.476 40.964 42.059 -1.030 0.000 0.893 220 L HN -0.010 nan 8.230 nan 0.000 0.432 221 F N -1.288 118.592 119.950 -0.116 0.000 2.776 221 F HA 0.125 4.650 4.527 -0.002 0.000 0.300 221 F C 2.198 177.950 175.800 -0.080 0.000 1.116 221 F CA 0.227 58.166 58.000 -0.102 0.000 1.375 221 F CB -0.457 38.478 39.000 -0.108 0.000 1.109 221 F HN 0.173 nan 8.300 nan 0.000 0.585 222 Q N -0.192 119.628 119.800 0.034 0.000 2.392 222 Q HA 0.215 4.554 4.340 -0.001 0.000 0.203 222 Q C 1.660 177.657 176.000 -0.005 0.000 0.917 222 Q CA 0.539 56.351 55.803 0.014 0.000 0.939 222 Q CB 0.354 29.087 28.738 -0.008 0.000 1.063 222 Q HN 0.443 nan 8.270 nan 0.000 0.516 223 G N 1.219 110.002 108.800 -0.028 0.000 2.143 223 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.248 223 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.248 223 G C 0.147 175.034 174.900 -0.021 0.000 0.991 223 G CA 0.417 45.497 45.100 -0.032 0.000 0.689 223 G HN 0.098 nan 8.290 nan 0.000 0.522 224 K N -0.484 119.908 120.400 -0.014 0.000 2.127 224 K HA 0.558 4.877 4.320 -0.001 0.000 0.240 224 K C 0.942 177.558 176.600 0.026 0.000 1.024 224 K CA -0.406 55.880 56.287 -0.000 0.000 0.918 224 K CB 0.564 33.060 32.500 -0.007 0.000 1.108 224 K HN 0.466 nan 8.250 nan 0.000 0.485 225 K N 0.592 121.004 120.400 0.020 0.000 2.485 225 K HA 0.044 4.363 4.320 -0.001 0.000 0.277 225 K C -0.371 176.275 176.600 0.077 0.000 0.990 225 K CA 0.557 56.866 56.287 0.037 0.000 0.994 225 K CB -0.033 32.471 32.500 0.007 0.000 0.906 225 K HN 0.576 nan 8.250 nan 0.000 0.488 226 Y N 2.469 122.735 120.300 -0.057 0.000 2.562 226 Y HA 0.172 4.721 4.550 -0.002 0.000 0.363 226 Y C -0.497 175.384 175.900 -0.031 0.000 0.991 226 Y CA 0.001 58.065 58.100 -0.061 0.000 1.121 226 Y CB 0.321 38.729 38.460 -0.087 0.000 1.159 226 Y HN 0.738 nan 8.280 nan 0.000 0.651 227 D N 0.322 120.652 120.400 -0.117 0.000 2.526 227 D HA 0.171 4.810 4.640 -0.001 0.000 0.293 227 D C 1.082 177.337 176.300 -0.074 0.000 1.081 227 D CA 0.544 54.513 54.000 -0.051 0.000 0.924 227 D CB 0.575 41.362 40.800 -0.020 0.000 1.498 227 D HN 0.524 nan 8.370 nan 0.000 0.497 228 G N 1.236 109.971 108.800 -0.108 0.000 2.535 228 G HA2 0.309 4.268 3.960 -0.001 0.000 0.303 228 G HA3 0.309 4.268 3.960 -0.001 0.000 0.303 228 G C -1.716 173.105 174.900 -0.131 0.000 1.237 228 G CA -0.720 44.323 45.100 -0.094 0.000 0.986 228 G HN -0.130 nan 8.290 nan 0.000 0.494 229 P HA -0.123 nan 4.420 nan 0.000 0.221 229 P C 1.430 178.645 177.300 -0.141 0.000 1.145 229 P CA 1.178 64.028 63.100 -0.418 0.000 0.795 229 P CB 0.137 31.370 31.700 -0.779 0.000 0.775 230 E N 0.368 120.528 120.200 -0.065 0.000 2.333 230 E HA -0.087 4.262 4.350 -0.001 0.000 0.198 230 E C 1.777 178.420 176.600 0.072 0.000 1.007 230 E CA 0.836 57.257 56.400 0.034 0.000 0.845 230 E CB -1.333 28.382 29.700 0.025 0.000 0.766 230 E HN 0.111 nan 8.360 nan 0.000 0.507 231 V N 2.136 122.026 119.914 -0.039 0.000 2.358 231 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 231 V C 1.798 177.963 176.094 0.119 0.000 1.047 231 V CA 2.127 64.373 62.300 -0.089 0.000 1.035 231 V CB -0.450 31.131 31.823 -0.403 0.000 0.658 231 V HN 0.151 nan 8.190 nan 0.000 0.452 232 D N -0.091 120.403 120.400 0.157 0.000 2.144 232 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 232 D C 2.160 178.621 176.300 0.270 0.000 0.978 232 D CA 1.093 55.237 54.000 0.240 0.000 0.833 232 D CB -0.223 40.810 40.800 0.389 0.000 0.961 232 D HN 0.295 nan 8.370 nan 0.000 0.470 233 V N 0.870 120.977 119.914 0.321 0.000 2.343 233 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 233 V C 2.183 178.538 176.094 0.434 0.000 1.051 233 V CA 1.333 63.882 62.300 0.416 0.000 1.036 233 V CB -0.479 31.562 31.823 0.363 0.000 0.654 233 V HN 0.400 nan 8.190 nan 0.000 0.451 234 W N 1.156 122.580 121.300 0.208 0.000 2.354 234 W HA -0.204 4.455 4.660 -0.001 0.000 0.315 234 W C 2.542 179.148 176.519 0.144 0.000 1.206 234 W CA 2.108 59.565 57.345 0.186 0.000 1.290 234 W CB -0.562 28.975 29.460 0.129 0.000 1.152 234 W HN 0.331 nan 8.180 nan 0.000 0.489 235 S N 1.597 117.525 115.700 0.381 0.000 2.374 235 S HA -0.228 4.241 4.470 -0.001 0.000 0.227 235 S C 1.978 176.619 174.600 0.069 0.000 1.037 235 S CA 1.791 60.167 58.200 0.293 0.000 1.024 235 S CB -0.810 62.557 63.200 0.279 0.000 0.861 235 S HN 0.283 nan 8.310 nan 0.000 0.456 236 L N 0.917 122.111 121.223 -0.048 0.000 2.079 236 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 236 L C 2.756 179.259 176.870 -0.611 0.000 1.081 236 L CA 1.238 55.935 54.840 -0.238 0.000 0.752 236 L CB -1.104 40.790 42.059 -0.276 0.000 0.896 236 L HN 0.439 nan 8.230 nan 0.000 0.433 237 G N -0.596 107.739 108.800 -0.775 0.000 2.422 237 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.218 237 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.218 237 G C 1.590 176.186 174.900 -0.507 0.000 1.146 237 G CA 0.825 45.494 45.100 -0.719 0.000 0.769 237 G HN 0.194 nan 8.290 nan 0.000 0.547 238 V N 1.117 120.806 119.914 -0.374 0.000 2.295 238 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 238 V C 2.778 178.800 176.094 -0.120 0.000 1.049 238 V CA 1.530 63.673 62.300 -0.262 0.000 1.024 238 V CB -0.415 31.322 31.823 -0.144 0.000 0.648 238 V HN 0.386 nan 8.190 nan 0.000 0.447 239 I N -0.541 120.034 120.570 0.009 0.000 2.127 239 I HA -0.286 3.883 4.170 -0.001 0.000 0.241 239 I C 2.441 178.437 176.117 -0.201 0.000 1.075 239 I CA 1.520 62.841 61.300 0.035 0.000 1.334 239 I CB -0.443 37.617 38.000 0.100 0.000 1.040 239 I HN 0.307 nan 8.210 nan 0.000 0.405 240 L N 0.261 121.166 121.223 -0.531 0.000 1.990 240 L HA -0.305 4.035 4.340 -0.001 0.000 0.213 240 L C 2.473 179.044 176.870 -0.499 0.000 1.072 240 L CA 2.024 56.342 54.840 -0.869 0.000 0.755 240 L CB -1.110 40.200 42.059 -1.249 0.000 0.889 240 L HN 0.243 nan 8.230 nan 0.000 0.432 241 Y N 0.269 120.251 120.300 -0.530 0.000 2.165 241 Y HA -0.322 4.227 4.550 -0.001 0.000 0.286 241 Y C 2.786 178.507 175.900 -0.299 0.000 1.155 241 Y CA 2.741 60.568 58.100 -0.456 0.000 1.164 241 Y CB -0.599 37.525 38.460 -0.559 0.000 0.978 241 Y HN 0.506 nan 8.280 nan 0.000 0.513 242 T N -1.836 112.706 114.554 -0.020 0.000 2.857 242 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 242 T C 1.987 176.663 174.700 -0.041 0.000 1.048 242 T CA 1.438 63.544 62.100 0.010 0.000 1.139 242 T CB -0.857 68.050 68.868 0.065 0.000 0.874 242 T HN 0.399 nan 8.240 nan 0.000 0.455 243 L N 1.574 122.752 121.223 -0.075 0.000 2.042 243 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 243 L C 2.989 179.828 176.870 -0.053 0.000 1.076 243 L CA 1.705 56.521 54.840 -0.040 0.000 0.749 243 L CB -0.729 41.294 42.059 -0.058 0.000 0.893 243 L HN 0.387 nan 8.230 nan 0.000 0.432 244 V N -4.845 114.976 119.914 -0.155 0.000 3.354 244 V HA 0.043 4.163 4.120 -0.001 0.000 0.258 244 V C 2.019 178.047 176.094 -0.110 0.000 1.159 244 V CA 1.124 63.351 62.300 -0.123 0.000 1.125 244 V CB 0.298 32.012 31.823 -0.181 0.000 0.774 244 V HN 0.466 nan 8.190 nan 0.000 0.464 245 S N -0.700 114.885 115.700 -0.193 0.000 2.549 245 S HA 0.409 4.878 4.470 -0.001 0.000 0.225 245 S C 1.829 176.393 174.600 -0.059 0.000 1.039 245 S CA 0.868 58.990 58.200 -0.130 0.000 0.942 245 S CB 0.475 63.422 63.200 -0.423 0.000 0.881 245 S HN 1.704 nan 8.310 nan 0.000 0.503 246 G N 1.567 110.338 108.800 -0.048 0.000 2.180 246 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.263 246 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.263 246 G C 0.184 175.098 174.900 0.024 0.000 0.989 246 G CA 0.796 45.895 45.100 -0.001 0.000 0.692 246 G HN 1.641 nan 8.290 nan 0.000 0.526 247 S N -1.468 114.256 115.700 0.040 0.000 2.704 247 S HA 0.828 5.297 4.470 -0.001 0.000 0.296 247 S C -0.250 174.431 174.600 0.135 0.000 1.138 247 S CA -1.108 57.140 58.200 0.080 0.000 0.875 247 S CB 2.051 65.299 63.200 0.079 0.000 1.151 247 S HN 0.647 nan 8.310 nan 0.000 0.500 248 L N 1.827 123.073 121.223 0.038 0.000 2.371 248 L HA 0.400 4.739 4.340 -0.001 0.000 0.272 248 L C -1.285 175.380 176.870 -0.342 0.000 1.124 248 L CA -2.003 52.770 54.840 -0.111 0.000 0.816 248 L CB 0.973 42.954 42.059 -0.129 0.000 1.129 248 L HN 0.611 nan 8.230 nan 0.000 0.448 249 P HA -0.061 nan 4.420 nan 0.000 0.222 249 P C -0.271 176.421 177.300 -1.013 0.000 1.153 249 P CA 1.077 63.261 63.100 -1.527 0.000 0.798 249 P CB 0.223 30.547 31.700 -2.294 0.000 0.796 250 F N 0.197 120.014 119.950 -0.221 0.000 2.500 250 F HA 0.504 5.030 4.527 -0.001 0.000 0.349 250 F C 0.262 176.015 175.800 -0.078 0.000 1.127 250 F CA -1.180 56.766 58.000 -0.090 0.000 0.998 250 F CB 1.117 40.114 39.000 -0.005 0.000 1.237 250 F HN -0.247 nan 8.300 nan 0.000 0.439 251 D N 0.821 121.272 120.400 0.085 0.000 2.614 251 D HA 0.827 5.467 4.640 -0.001 0.000 0.264 251 D C -0.603 175.718 176.300 0.035 0.000 1.092 251 D CA -0.462 53.563 54.000 0.041 0.000 1.071 251 D CB 2.709 43.514 40.800 0.009 0.000 1.443 251 D HN 0.710 nan 8.370 nan 0.000 0.528 252 G N -1.818 106.994 108.800 0.020 0.000 2.601 252 G HA2 0.475 4.434 3.960 -0.001 0.000 0.291 252 G HA3 0.475 4.434 3.960 -0.001 0.000 0.291 252 G C -0.097 174.807 174.900 0.007 0.000 1.456 252 G CA 0.416 45.519 45.100 0.006 0.000 0.804 252 G HN 0.422 nan 8.290 nan 0.000 0.499 253 Q N -0.775 119.026 119.800 0.002 0.000 2.269 253 Q HA 0.239 4.578 4.340 -0.001 0.000 0.201 253 Q C 1.073 177.074 176.000 0.002 0.000 0.946 253 Q CA 1.947 57.752 55.803 0.004 0.000 0.877 253 Q CB -0.458 nan 28.738 nan 0.000 0.963 253 Q HN 1.069 nan 8.270 nan 0.000 0.472 254 N N -2.723 115.973 118.700 -0.007 0.000 3.229 254 N HA 0.382 5.121 4.740 -0.001 0.000 0.315 254 N C 0.143 175.638 175.510 -0.025 0.000 1.520 254 N CA -0.762 52.282 53.050 -0.009 0.000 0.769 254 N CB 0.169 38.649 38.487 -0.010 0.000 1.766 254 N HN -0.043 nan 8.380 nan 0.000 0.618 255 L N 0.128 121.336 121.223 -0.025 0.000 2.109 255 L HA 0.125 4.464 4.340 -0.001 0.000 0.207 255 L C 2.210 179.000 176.870 -0.134 0.000 1.086 255 L CA 1.604 56.414 54.840 -0.050 0.000 0.760 255 L CB -1.104 40.956 42.059 0.002 0.000 0.910 255 L HN 0.828 nan 8.230 nan 0.000 0.437 256 K N -0.637 119.702 120.400 -0.101 0.000 2.097 256 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 256 K C 1.944 178.459 176.600 -0.141 0.000 1.049 256 K CA 1.155 57.367 56.287 -0.125 0.000 0.933 256 K CB 0.096 32.553 32.500 -0.073 0.000 0.717 256 K HN 0.284 nan 8.250 nan 0.000 0.442 257 E N 1.127 121.267 120.200 -0.100 0.000 2.015 257 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 257 E C 2.082 178.620 176.600 -0.105 0.000 0.991 257 E CA 0.754 57.107 56.400 -0.078 0.000 0.802 257 E CB -0.247 29.427 29.700 -0.042 0.000 0.759 257 E HN 0.303 nan 8.360 nan 0.000 0.447 258 L N 1.399 122.554 121.223 -0.113 0.000 2.021 258 L HA -0.269 4.070 4.340 -0.001 0.000 0.215 258 L C 2.729 179.411 176.870 -0.313 0.000 1.074 258 L CA 1.921 56.683 54.840 -0.131 0.000 0.760 258 L CB -0.531 41.477 42.059 -0.086 0.000 0.889 258 L HN 0.155 nan 8.230 nan 0.000 0.433 259 R N -0.021 120.144 120.500 -0.558 0.000 2.091 259 R HA -0.206 4.133 4.340 -0.001 0.000 0.238 259 R C 2.228 178.262 176.300 -0.444 0.000 1.136 259 R CA 2.030 57.585 56.100 -0.909 0.000 0.959 259 R CB -0.268 29.414 30.300 -1.031 0.000 0.856 259 R HN 0.577 nan 8.270 nan 0.000 0.437 260 E N 1.325 121.368 120.200 -0.262 0.000 2.077 260 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 260 E C 2.022 178.558 176.600 -0.106 0.000 0.989 260 E CA 1.582 57.894 56.400 -0.146 0.000 0.800 260 E CB -0.486 29.158 29.700 -0.093 0.000 0.746 260 E HN 0.598 nan 8.360 nan 0.000 0.452 261 R N -0.364 120.088 120.500 -0.081 0.000 2.066 261 R HA -0.018 4.321 4.340 -0.001 0.000 0.232 261 R C 2.627 178.860 176.300 -0.112 0.000 1.131 261 R CA 1.296 57.408 56.100 0.021 0.000 0.955 261 R CB -0.512 29.874 30.300 0.144 0.000 0.851 261 R HN 0.352 nan 8.270 nan 0.000 0.432 262 V N 1.684 121.420 119.914 -0.295 0.000 2.295 262 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 262 V C 2.314 178.209 176.094 -0.332 0.000 1.049 262 V CA 1.692 63.663 62.300 -0.549 0.000 1.024 262 V CB -0.441 31.209 31.823 -0.288 0.000 0.648 262 V HN 0.293 nan 8.190 nan 0.000 0.447 263 L N -0.578 120.526 121.223 -0.199 0.000 2.093 263 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 263 L C 2.701 179.537 176.870 -0.057 0.000 1.085 263 L CA 1.604 56.376 54.840 -0.114 0.000 0.755 263 L CB -0.518 41.489 42.059 -0.087 0.000 0.904 263 L HN 0.249 nan 8.230 nan 0.000 0.435 264 R N 0.203 120.681 120.500 -0.037 0.000 2.115 264 R HA -0.091 4.248 4.340 -0.001 0.000 0.230 264 R C 1.484 177.830 176.300 0.076 0.000 1.111 264 R CA 1.117 57.228 56.100 0.017 0.000 0.976 264 R CB -0.120 30.195 30.300 0.025 0.000 0.870 264 R HN 0.404 nan 8.270 nan 0.000 0.445 265 G N -0.500 108.369 108.800 0.115 0.000 2.162 265 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 265 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 265 G C -0.287 174.854 174.900 0.401 0.000 0.976 265 G CA 0.564 45.849 45.100 0.308 0.000 0.655 265 G HN 0.269 nan 8.290 nan 0.000 0.533 266 K N -0.467 120.105 120.400 0.287 0.000 2.156 266 K HA 0.707 5.026 4.320 -0.001 0.000 0.271 266 K C -0.221 176.443 176.600 0.107 0.000 0.995 266 K CA -0.232 56.089 56.287 0.056 0.000 0.890 266 K CB 1.186 33.680 32.500 -0.010 0.000 1.073 266 K HN 0.813 nan 8.250 nan 0.000 0.454 267 Y N -2.403 117.882 120.300 -0.025 0.000 2.576 267 Y HA 0.666 5.215 4.550 -0.001 0.000 0.346 267 Y C 0.045 175.882 175.900 -0.105 0.000 1.018 267 Y CA -1.521 56.433 58.100 -0.243 0.000 1.050 267 Y CB 0.800 38.862 38.460 -0.663 0.000 1.280 267 Y HN 0.280 nan 8.280 nan 0.000 0.474 268 R N 1.734 122.297 120.500 0.104 0.000 2.442 268 R HA 0.426 4.765 4.340 -0.001 0.000 0.291 268 R C -0.303 176.158 176.300 0.269 0.000 1.069 268 R CA -0.494 55.679 56.100 0.123 0.000 1.022 268 R CB -0.246 30.110 30.300 0.094 0.000 0.976 268 R HN 0.748 nan 8.270 nan 0.000 0.443 269 I N 4.647 125.294 120.570 0.128 0.000 2.322 269 I HA 0.230 4.399 4.170 -0.001 0.000 0.292 269 I C -1.709 174.344 176.117 -0.107 0.000 1.060 269 I CA -2.098 59.237 61.300 0.058 0.000 1.309 269 I CB 0.972 38.986 38.000 0.023 0.000 1.415 269 I HN 0.398 nan 8.210 nan 0.000 0.492 270 P HA -0.011 nan 4.420 nan 0.000 0.269 270 P C 0.610 177.491 177.300 -0.698 0.000 1.209 270 P CA -0.255 62.463 63.100 -0.637 0.000 0.776 270 P CB 0.321 31.292 31.700 -1.215 0.000 0.876 271 F N 1.054 120.708 119.950 -0.493 0.000 2.333 271 F HA -0.144 4.382 4.527 -0.002 0.000 0.300 271 F C 1.489 177.169 175.800 -0.200 0.000 1.083 271 F CA 0.672 58.526 58.000 -0.243 0.000 1.395 271 F CB -1.544 37.401 39.000 -0.091 0.000 1.056 271 F HN 0.310 nan 8.300 nan 0.000 0.529 272 Y N -0.673 119.215 120.300 -0.688 0.000 2.482 272 Y HA 0.351 4.900 4.550 -0.001 0.000 0.270 272 Y C 1.251 177.016 175.900 -0.225 0.000 1.152 272 Y CA -1.572 56.240 58.100 -0.479 0.000 1.292 272 Y CB -1.228 36.793 38.460 -0.732 0.000 1.070 272 Y HN 0.149 nan 8.280 nan 0.000 0.528 273 M N 2.740 122.127 119.600 -0.355 0.000 2.249 273 M HA 0.137 4.616 4.480 -0.001 0.000 0.340 273 M C 0.432 176.708 176.300 -0.040 0.000 1.166 273 M CA 0.111 55.316 55.300 -0.157 0.000 1.115 273 M CB 0.566 33.000 32.600 -0.277 0.000 1.606 273 M HN 0.454 nan 8.290 nan 0.000 0.448 274 S N 2.386 118.104 115.700 0.030 0.000 2.592 274 S HA 0.155 4.625 4.470 -0.001 0.000 0.271 274 S C 1.188 175.811 174.600 0.039 0.000 1.326 274 S CA -0.178 58.064 58.200 0.070 0.000 1.024 274 S CB 1.110 64.403 63.200 0.156 0.000 0.921 274 S HN 0.859 nan 8.310 nan 0.000 0.527 275 T N -0.929 113.656 114.554 0.052 0.000 2.788 275 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 275 T C 1.082 175.818 174.700 0.059 0.000 1.044 275 T CA 1.510 63.636 62.100 0.043 0.000 1.139 275 T CB -0.811 68.085 68.868 0.046 0.000 0.867 275 T HN 0.596 nan 8.240 nan 0.000 0.454 276 D N 0.491 120.961 120.400 0.117 0.000 2.116 276 D HA -0.096 4.543 4.640 -0.001 0.000 0.193 276 D C 2.342 178.694 176.300 0.086 0.000 0.998 276 D CA 1.224 55.331 54.000 0.179 0.000 0.836 276 D CB -0.888 40.110 40.800 0.330 0.000 0.951 276 D HN 0.516 nan 8.370 nan 0.000 0.449 277 C N 1.012 120.286 119.300 -0.043 0.000 2.446 277 C HA -0.055 4.404 4.460 -0.001 0.000 0.277 277 C C 2.486 177.282 174.990 -0.323 0.000 1.275 277 C CA 0.641 59.344 59.018 -0.525 0.000 1.727 277 C CB -0.771 26.656 27.740 -0.522 0.000 2.010 277 C HN 0.263 nan 8.230 nan 0.000 0.486 278 E N 0.882 120.996 120.200 -0.142 0.000 2.110 278 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 278 E C 1.747 178.347 176.600 0.001 0.000 0.988 278 E CA 1.198 57.572 56.400 -0.044 0.000 0.804 278 E CB -0.448 29.260 29.700 0.014 0.000 0.745 278 E HN 0.646 nan 8.360 nan 0.000 0.458 279 N N 0.788 119.488 118.700 -0.001 0.000 2.188 279 N HA -0.154 4.585 4.740 -0.001 0.000 0.184 279 N C 1.918 177.431 175.510 0.005 0.000 1.018 279 N CA 0.547 53.610 53.050 0.021 0.000 0.858 279 N CB -0.373 38.138 38.487 0.038 0.000 0.989 279 N HN 0.169 nan 8.380 nan 0.000 0.426 280 L N 1.453 122.660 121.223 -0.028 0.000 2.027 280 L HA -0.011 4.328 4.340 -0.001 0.000 0.206 280 L C 2.066 178.949 176.870 0.020 0.000 1.074 280 L CA 1.215 56.038 54.840 -0.028 0.000 0.745 280 L CB -0.786 41.244 42.059 -0.047 0.000 0.898 280 L HN 0.079 nan 8.230 nan 0.000 0.433 281 L N -0.443 120.772 121.223 -0.014 0.000 2.043 281 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 281 L C 2.553 179.485 176.870 0.104 0.000 1.075 281 L CA 1.370 56.229 54.840 0.031 0.000 0.752 281 L CB -0.806 41.144 42.059 -0.182 0.000 0.891 281 L HN 0.243 nan 8.230 nan 0.000 0.432 282 K N 0.439 120.903 120.400 0.108 0.000 2.280 282 K HA -0.157 4.162 4.320 -0.001 0.000 0.202 282 K C 1.897 178.533 176.600 0.061 0.000 1.047 282 K CA 1.109 57.468 56.287 0.120 0.000 0.942 282 K CB -0.105 32.452 32.500 0.096 0.000 0.739 282 K HN 0.433 nan 8.250 nan 0.000 0.457 283 K N -0.619 119.766 120.400 -0.025 0.000 2.365 283 K HA 0.019 4.338 4.320 -0.001 0.000 0.197 283 K C 1.692 178.191 176.600 -0.168 0.000 1.042 283 K CA 0.638 56.847 56.287 -0.129 0.000 0.987 283 K CB 0.055 32.395 32.500 -0.265 0.000 0.779 283 K HN -0.004 nan 8.250 nan 0.000 0.484 284 F N 0.692 120.652 119.950 0.016 0.000 2.243 284 F HA 0.103 4.629 4.527 -0.002 0.000 0.287 284 F C 1.159 176.940 175.800 -0.032 0.000 1.067 284 F CA 0.327 58.328 58.000 0.002 0.000 1.304 284 F CB -0.033 38.926 39.000 -0.068 0.000 1.087 284 F HN -0.200 nan 8.300 nan 0.000 0.513 285 L N 2.026 123.292 121.223 0.071 0.000 2.672 285 L HA 0.191 4.530 4.340 -0.001 0.000 0.238 285 L C -0.633 176.356 176.870 0.199 0.000 1.392 285 L CA 0.028 54.734 54.840 -0.224 0.000 1.238 285 L CB -0.993 40.888 42.059 -0.296 0.000 1.548 285 L HN 0.047 nan 8.230 nan 0.000 0.423 286 I N 0.145 120.942 120.570 0.380 0.000 2.359 286 I HA 0.093 4.262 4.170 -0.001 0.000 0.294 286 I C 1.094 177.483 176.117 0.455 0.000 0.987 286 I CA -0.463 61.048 61.300 0.352 0.000 1.225 286 I CB 2.088 40.219 38.000 0.219 0.000 1.366 286 I HN 0.346 nan 8.210 nan 0.000 0.466 287 L N 4.194 125.611 121.223 0.325 0.000 2.027 287 L HA -0.076 4.263 4.340 -0.001 0.000 0.206 287 L C 1.333 178.247 176.870 0.073 0.000 1.074 287 L CA 0.933 55.887 54.840 0.190 0.000 0.745 287 L CB -0.319 41.812 42.059 0.120 0.000 0.898 287 L HN 0.643 nan 8.230 nan 0.000 0.433 288 N N 0.511 119.260 118.700 0.083 0.000 2.416 288 N HA 0.014 4.754 4.740 -0.001 0.000 0.265 288 N C -1.824 173.721 175.510 0.058 0.000 1.195 288 N CA -1.373 51.705 53.050 0.047 0.000 0.943 288 N CB 1.431 39.945 38.487 0.045 0.000 1.115 288 N HN -0.113 nan 8.380 nan 0.000 0.481 289 P HA -0.146 nan 4.420 nan 0.000 0.216 289 P C 1.046 178.365 177.300 0.033 0.000 1.153 289 P CA 1.505 64.618 63.100 0.022 0.000 0.858 289 P CB 0.067 31.753 31.700 -0.025 0.000 0.789 290 S N -1.657 114.056 115.700 0.022 0.000 2.607 290 S HA 0.051 4.520 4.470 -0.001 0.000 0.224 290 S C 1.460 176.079 174.600 0.031 0.000 0.969 290 S CA 0.511 58.723 58.200 0.020 0.000 0.927 290 S CB -0.675 62.531 63.200 0.011 0.000 0.772 290 S HN 0.176 nan 8.310 nan 0.000 0.533 291 K N 0.658 121.086 120.400 0.046 0.000 2.353 291 K HA 0.210 4.529 4.320 -0.001 0.000 0.195 291 K C 0.188 176.826 176.600 0.063 0.000 1.031 291 K CA -0.212 56.105 56.287 0.051 0.000 1.079 291 K CB 0.377 32.909 32.500 0.054 0.000 0.857 291 K HN 0.331 nan 8.250 nan 0.000 0.535 292 R N 1.131 121.680 120.500 0.082 0.000 2.543 292 R HA 0.147 4.486 4.340 -0.001 0.000 0.277 292 R C 0.600 176.936 176.300 0.060 0.000 1.074 292 R CA -0.174 55.984 56.100 0.097 0.000 1.076 292 R CB 0.581 30.974 30.300 0.156 0.000 0.993 292 R HN 0.023 nan 8.270 nan 0.000 0.459 293 G N 0.857 109.676 108.800 0.031 0.000 2.562 293 G HA2 0.200 4.159 3.960 -0.001 0.000 0.275 293 G HA3 0.200 4.159 3.960 -0.001 0.000 0.275 293 G C 0.059 174.980 174.900 0.035 0.000 1.196 293 G CA -0.532 44.576 45.100 0.014 0.000 0.908 293 G HN 0.614 nan 8.290 nan 0.000 0.524 294 T N -0.945 113.632 114.554 0.039 0.000 2.868 294 T HA 0.214 4.563 4.350 -0.001 0.000 0.292 294 T C 1.684 176.428 174.700 0.073 0.000 1.028 294 T CA -0.693 61.449 62.100 0.071 0.000 1.059 294 T CB 0.996 69.902 68.868 0.064 0.000 0.991 294 T HN 0.247 nan 8.240 nan 0.000 0.531 295 L N 0.368 121.671 121.223 0.133 0.000 2.131 295 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 295 L C 2.983 179.892 176.870 0.066 0.000 1.092 295 L CA 1.776 56.683 54.840 0.112 0.000 0.759 295 L CB -0.648 41.493 42.059 0.137 0.000 0.903 295 L HN 0.915 nan 8.230 nan 0.000 0.435 296 E N -0.192 120.048 120.200 0.068 0.000 2.085 296 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 296 E C 2.229 178.850 176.600 0.034 0.000 0.994 296 E CA 1.169 57.599 56.400 0.050 0.000 0.801 296 E CB 0.164 29.894 29.700 0.050 0.000 0.743 296 E HN 0.403 nan 8.360 nan 0.000 0.453 297 Q N 0.220 120.036 119.800 0.026 0.000 2.079 297 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 297 Q C 2.374 178.370 176.000 -0.007 0.000 0.974 297 Q CA 1.111 56.920 55.803 0.010 0.000 0.840 297 Q CB -0.175 28.566 28.738 0.005 0.000 0.898 297 Q HN 0.479 nan 8.270 nan 0.000 0.430 298 I N 0.302 120.853 120.570 -0.031 0.000 2.493 298 I HA -0.235 3.934 4.170 -0.001 0.000 0.254 298 I C 2.224 178.346 176.117 0.008 0.000 1.160 298 I CA 0.690 61.946 61.300 -0.074 0.000 1.445 298 I CB -0.274 37.587 38.000 -0.231 0.000 1.086 298 I HN 0.173 nan 8.210 nan 0.000 0.433 299 M N 0.357 119.976 119.600 0.031 0.000 2.337 299 M HA -0.216 4.264 4.480 -0.001 0.000 0.261 299 M C 1.718 178.047 176.300 0.048 0.000 1.067 299 M CA 1.685 57.013 55.300 0.046 0.000 1.074 299 M CB -0.322 32.299 32.600 0.035 0.000 1.395 299 M HN 0.131 nan 8.290 nan 0.000 0.431 300 K N 0.005 120.428 120.400 0.039 0.000 2.487 300 K HA 0.011 4.330 4.320 -0.001 0.000 0.192 300 K C 0.120 176.753 176.600 0.055 0.000 1.027 300 K CA 0.031 56.343 56.287 0.041 0.000 1.054 300 K CB -0.347 32.171 32.500 0.030 0.000 0.824 300 K HN 0.315 nan 8.250 nan 0.000 0.510 301 D N 0.777 121.220 120.400 0.072 0.000 2.399 301 D HA -0.059 4.580 4.640 -0.001 0.000 0.241 301 D C 1.244 177.623 176.300 0.132 0.000 1.133 301 D CA -0.148 53.910 54.000 0.097 0.000 0.890 301 D CB 1.059 41.929 40.800 0.116 0.000 1.201 301 D HN -0.150 nan 8.370 nan 0.000 0.432 302 R N 3.178 123.757 120.500 0.132 0.000 2.083 302 R HA -0.159 4.180 4.340 -0.001 0.000 0.237 302 R C 1.785 178.194 176.300 0.181 0.000 1.137 302 R CA 1.997 58.176 56.100 0.132 0.000 0.951 302 R CB -1.078 29.290 30.300 0.114 0.000 0.851 302 R HN 0.816 nan 8.270 nan 0.000 0.434 303 W N 0.261 121.598 121.300 0.061 0.000 2.342 303 W HA -0.198 4.462 4.660 -0.001 0.000 0.297 303 W C 1.616 178.194 176.519 0.098 0.000 1.213 303 W CA 1.747 59.137 57.345 0.075 0.000 1.251 303 W CB -0.083 29.421 29.460 0.073 0.000 1.136 303 W HN 0.099 nan 8.180 nan 0.000 0.526 304 M N 0.191 120.015 119.600 0.374 0.000 2.267 304 M HA -0.188 4.291 4.480 -0.001 0.000 0.263 304 M C 0.851 177.142 176.300 -0.014 0.000 1.063 304 M CA 1.534 56.978 55.300 0.240 0.000 1.090 304 M CB -1.254 31.493 32.600 0.245 0.000 1.392 304 M HN 0.107 nan 8.290 nan 0.000 0.422 305 N N -0.208 118.500 118.700 0.014 0.000 2.171 305 N HA 0.099 4.838 4.740 -0.001 0.000 0.212 305 N C -0.312 175.241 175.510 0.072 0.000 1.184 305 N CA 0.034 53.106 53.050 0.038 0.000 0.888 305 N CB 1.302 39.822 38.487 0.054 0.000 1.038 305 N HN 0.090 nan 8.380 nan 0.000 0.517 306 V N 1.094 120.995 119.914 -0.022 0.000 2.509 306 V HA 0.130 4.249 4.120 -0.001 0.000 0.297 306 V C 1.519 177.603 176.094 -0.017 0.000 1.014 306 V CA 1.147 63.415 62.300 -0.052 0.000 1.127 306 V CB 0.113 31.844 31.823 -0.154 0.000 0.925 306 V HN 0.615 nan 8.190 nan 0.000 0.480 307 G N 3.907 112.667 108.800 -0.066 0.000 2.176 307 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.253 307 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.253 307 G C 0.267 174.937 174.900 -0.384 0.000 0.979 307 G CA 0.232 45.213 45.100 -0.198 0.000 0.641 307 G HN 0.866 nan 8.290 nan 0.000 0.530 308 H N -0.616 118.422 119.070 -0.053 0.000 2.676 308 H HA 0.478 5.033 4.556 -0.001 0.000 0.238 308 H C 1.644 176.959 175.328 -0.022 0.000 1.276 308 H CA 0.802 56.828 56.048 -0.036 0.000 0.983 308 H CB 0.133 29.872 29.762 -0.037 0.000 2.000 308 H HN 0.606 nan 8.280 nan 0.000 0.584 309 E N 1.365 121.587 120.200 0.037 0.000 2.204 309 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 309 E C 1.551 178.169 176.600 0.029 0.000 0.990 309 E CA 1.491 57.908 56.400 0.029 0.000 0.821 309 E CB -0.225 nan 29.700 nan 0.000 0.750 309 E HN 0.590 nan 8.360 nan 0.000 0.477 310 D N 0.679 121.093 120.400 0.023 0.000 2.234 310 D HA -0.087 4.552 4.640 -0.001 0.000 0.205 310 D C 0.189 176.511 176.300 0.037 0.000 0.962 310 D CA 0.972 54.984 54.000 0.020 0.000 0.855 310 D CB 0.037 40.840 40.800 0.005 0.000 0.951 310 D HN 0.538 nan 8.370 nan 0.000 0.500 311 D N 0.517 120.958 120.400 0.069 0.000 2.429 311 D HA 0.089 4.728 4.640 -0.001 0.000 0.255 311 D C -0.515 175.826 176.300 0.068 0.000 1.257 311 D CA -0.534 53.507 54.000 0.069 0.000 0.890 311 D CB 0.177 41.021 40.800 0.074 0.000 1.267 311 D HN 0.092 nan 8.370 nan 0.000 0.521 312 E N 1.517 121.745 120.200 0.047 0.000 2.529 312 E HA -0.035 4.314 4.350 -0.001 0.000 0.259 312 E C -0.174 176.432 176.600 0.011 0.000 0.966 312 E CA -0.552 55.867 56.400 0.031 0.000 0.937 312 E CB 0.627 30.345 29.700 0.030 0.000 0.923 312 E HN 0.352 nan 8.360 nan 0.000 0.468 313 L N 4.227 125.442 121.223 -0.014 0.000 2.559 313 L HA 0.011 4.350 4.340 -0.001 0.000 0.274 313 L C -0.597 176.282 176.870 0.016 0.000 1.205 313 L CA 0.960 55.790 54.840 -0.015 0.000 0.907 313 L CB 0.389 42.430 42.059 -0.030 0.000 1.153 313 L HN 0.302 nan 8.230 nan 0.000 0.490 314 K N 3.783 124.200 120.400 0.029 0.000 2.482 314 K HA 0.592 4.911 4.320 -0.001 0.000 0.257 314 K C -2.551 174.090 176.600 0.069 0.000 0.969 314 K CA -1.570 54.740 56.287 0.039 0.000 0.842 314 K CB 1.722 34.238 32.500 0.027 0.000 1.359 314 K HN 0.528 nan 8.250 nan 0.000 0.441 315 P HA -0.013 nan 4.420 nan 0.000 0.261 315 P C -0.850 176.535 177.300 0.141 0.000 1.183 315 P CA 0.019 63.187 63.100 0.115 0.000 0.761 315 P CB -0.034 31.715 31.700 0.081 0.000 0.785 316 Y N 4.680 125.034 120.300 0.090 0.000 2.717 316 Y HA 0.083 4.632 4.550 -0.001 0.000 0.330 316 Y C -0.146 175.794 175.900 0.066 0.000 1.217 316 Y CA 0.358 58.486 58.100 0.047 0.000 1.506 316 Y CB 0.265 38.750 38.460 0.042 0.000 1.268 316 Y HN 0.099 nan 8.280 nan 0.000 0.561 317 V N 7.292 126.875 119.914 -0.551 0.000 2.357 317 V HA 0.563 4.682 4.120 -0.001 0.000 0.284 317 V C 0.134 175.712 176.094 -0.860 0.000 1.018 317 V CA -0.820 61.202 62.300 -0.464 0.000 0.841 317 V CB 0.742 32.407 31.823 -0.263 0.000 0.991 317 V HN 1.001 nan 8.190 nan 0.000 0.437 318 A N 7.281 129.789 122.820 -0.520 0.000 2.440 318 A HA 0.657 4.976 4.320 -0.001 0.000 0.251 318 A C -1.928 175.531 177.584 -0.208 0.000 1.089 318 A CA -0.991 50.841 52.037 -0.341 0.000 0.779 318 A CB -0.337 18.695 19.000 0.054 0.000 1.022 318 A HN 0.716 nan 8.150 nan 0.000 0.492 319 P HA 0.081 nan 4.420 nan 0.000 0.269 319 P C -0.431 176.821 177.300 -0.082 0.000 1.205 319 P CA 0.161 63.197 63.100 -0.108 0.000 0.780 319 P CB 0.188 31.844 31.700 -0.072 0.000 0.858 320 L N 3.132 124.302 121.223 -0.088 0.000 2.456 320 L HA 0.160 4.499 4.340 -0.001 0.000 0.272 320 L C -1.566 175.217 176.870 -0.145 0.000 1.189 320 L CA -1.711 53.067 54.840 -0.104 0.000 0.846 320 L CB -0.866 41.134 42.059 -0.099 0.000 1.111 320 L HN 0.324 nan 8.230 nan 0.000 0.475 321 P HA -0.091 nan 4.420 nan 0.000 0.259 321 P C -0.941 176.104 177.300 -0.426 0.000 1.163 321 P CA 0.368 63.170 63.100 -0.496 0.000 0.760 321 P CB 0.221 31.388 31.700 -0.888 0.000 0.762 322 D N 2.614 122.870 120.400 -0.240 0.000 2.464 322 D HA 0.143 4.782 4.640 -0.001 0.000 0.243 322 D C -0.384 176.021 176.300 0.174 0.000 1.104 322 D CA -0.431 53.529 54.000 -0.066 0.000 0.883 322 D CB 0.192 41.005 40.800 0.021 0.000 1.050 322 D HN 0.184 nan 8.370 nan 0.000 0.524 323 Y N 1.789 122.113 120.300 0.041 0.000 2.457 323 Y HA 0.240 4.789 4.550 -0.002 0.000 0.263 323 Y C 1.091 176.929 175.900 -0.104 0.000 1.164 323 Y CA -0.061 57.974 58.100 -0.108 0.000 1.274 323 Y CB 0.475 38.832 38.460 -0.172 0.000 1.097 323 Y HN 0.235 nan 8.280 nan 0.000 0.523 324 K N 0.386 120.890 120.400 0.173 0.000 2.676 324 K HA 0.104 4.423 4.320 -0.001 0.000 0.205 324 K C -0.592 176.103 176.600 0.159 0.000 1.084 324 K CA -0.179 56.179 56.287 0.120 0.000 1.057 324 K CB 0.688 33.229 32.500 0.068 0.000 0.791 324 K HN 0.019 nan 8.250 nan 0.000 0.484 325 D N 2.951 123.513 120.400 0.270 0.000 2.451 325 D HA 0.009 4.648 4.640 -0.001 0.000 0.254 325 D C -1.586 174.797 176.300 0.139 0.000 1.204 325 D CA -1.613 52.491 54.000 0.174 0.000 0.896 325 D CB 1.336 42.220 40.800 0.140 0.000 1.136 325 D HN -0.031 nan 8.370 nan 0.000 0.499 326 P HA -0.099 nan 4.420 nan 0.000 0.221 326 P C 1.353 178.685 177.300 0.053 0.000 1.150 326 P CA 0.688 63.826 63.100 0.064 0.000 0.800 326 P CB 0.171 31.896 31.700 0.042 0.000 0.787 327 R N 0.505 121.025 120.500 0.034 0.000 2.070 327 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 327 R C 2.259 178.570 176.300 0.019 0.000 1.138 327 R CA 1.606 57.715 56.100 0.016 0.000 0.936 327 R CB -0.261 30.034 30.300 -0.008 0.000 0.839 327 R HN 0.060 nan 8.270 nan 0.000 0.429 328 R N -0.659 119.842 120.500 0.003 0.000 2.075 328 R HA -0.047 4.292 4.340 -0.001 0.000 0.232 328 R C 2.334 178.704 176.300 0.116 0.000 1.126 328 R CA 1.858 57.957 56.100 -0.002 0.000 0.963 328 R CB -0.399 29.779 30.300 -0.203 0.000 0.858 328 R HN 0.297 nan 8.270 nan 0.000 0.435 329 T N 0.930 115.589 114.554 0.176 0.000 2.684 329 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 329 T C 1.657 176.422 174.700 0.108 0.000 1.036 329 T CA 1.729 63.926 62.100 0.161 0.000 1.148 329 T CB -0.195 68.756 68.868 0.138 0.000 0.863 329 T HN 0.291 nan 8.240 nan 0.000 0.436 330 E N 1.184 121.431 120.200 0.079 0.000 2.070 330 E HA -0.115 4.234 4.350 -0.001 0.000 0.197 330 E C 2.033 178.671 176.600 0.063 0.000 1.004 330 E CA 1.205 57.641 56.400 0.060 0.000 0.805 330 E CB -0.621 29.103 29.700 0.041 0.000 0.744 330 E HN 0.471 nan 8.360 nan 0.000 0.451 331 L N -0.400 120.861 121.223 0.065 0.000 2.042 331 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 331 L C 2.720 179.653 176.870 0.106 0.000 1.076 331 L CA 1.472 56.352 54.840 0.066 0.000 0.749 331 L CB -0.413 41.679 42.059 0.055 0.000 0.893 331 L HN 0.297 nan 8.230 nan 0.000 0.432 332 M N -1.224 118.466 119.600 0.151 0.000 2.200 332 M HA -0.142 4.337 4.480 -0.001 0.000 0.265 332 M C 2.279 178.725 176.300 0.244 0.000 1.066 332 M CA 1.098 56.554 55.300 0.260 0.000 1.127 332 M CB -0.210 32.534 32.600 0.240 0.000 1.379 332 M HN 0.079 nan 8.290 nan 0.000 0.420 333 V N -0.639 119.364 119.914 0.147 0.000 2.295 333 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 333 V C 2.423 178.546 176.094 0.048 0.000 1.049 333 V CA 2.093 64.451 62.300 0.097 0.000 1.024 333 V CB -0.856 31.006 31.823 0.065 0.000 0.648 333 V HN 0.490 nan 8.190 nan 0.000 0.447 334 S N -0.374 115.350 115.700 0.041 0.000 2.380 334 S HA -0.289 4.180 4.470 -0.001 0.000 0.229 334 S C 1.860 176.446 174.600 -0.022 0.000 1.043 334 S CA 2.244 60.450 58.200 0.011 0.000 1.038 334 S CB -0.377 62.832 63.200 0.016 0.000 0.872 334 S HN 0.566 nan 8.310 nan 0.000 0.456 335 M N -0.070 119.519 119.600 -0.018 0.000 2.630 335 M HA 0.147 4.626 4.480 -0.001 0.000 0.254 335 M C 1.517 177.657 176.300 -0.266 0.000 1.092 335 M CA 0.826 56.054 55.300 -0.120 0.000 1.087 335 M CB 0.090 32.635 32.600 -0.093 0.000 1.453 335 M HN 0.551 nan 8.290 nan 0.000 0.509 336 G N -0.978 107.715 108.800 -0.179 0.000 2.179 336 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 336 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 336 G C -0.298 174.508 174.900 -0.158 0.000 0.990 336 G CA -0.712 44.279 45.100 -0.181 0.000 0.646 336 G HN 0.354 nan 8.290 nan 0.000 0.517 337 Y N 1.918 122.218 120.300 -0.001 0.000 2.336 337 Y HA 0.523 5.072 4.550 -0.001 0.000 0.331 337 Y C 1.414 177.312 175.900 -0.002 0.000 1.211 337 Y CA 0.183 58.283 58.100 -0.001 0.000 1.346 337 Y CB 0.875 39.339 38.460 0.007 0.000 1.271 337 Y HN 0.263 nan 8.280 nan 0.000 0.538 338 T N -0.834 113.816 114.554 0.161 0.000 2.909 338 T HA 0.366 4.715 4.350 -0.001 0.000 0.286 338 T C 1.006 175.740 174.700 0.057 0.000 1.002 338 T CA -0.892 61.256 62.100 0.080 0.000 1.074 338 T CB 1.186 70.084 68.868 0.049 0.000 0.984 338 T HN 0.711 nan 8.240 nan 0.000 0.495 339 R N 0.818 121.340 120.500 0.036 0.000 2.117 339 R HA -0.131 4.208 4.340 -0.001 0.000 0.243 339 R C 2.097 178.388 176.300 -0.015 0.000 1.143 339 R CA 1.927 58.035 56.100 0.012 0.000 0.968 339 R CB -0.272 30.036 30.300 0.014 0.000 0.863 339 R HN 0.719 nan 8.270 nan 0.000 0.444 340 E N 0.456 120.651 120.200 -0.008 0.000 2.072 340 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 340 E C 1.827 178.403 176.600 -0.039 0.000 0.985 340 E CA 1.620 58.008 56.400 -0.020 0.000 0.801 340 E CB -0.116 29.579 29.700 -0.008 0.000 0.750 340 E HN 0.581 nan 8.360 nan 0.000 0.452 341 E N 0.797 120.982 120.200 -0.026 0.000 2.158 341 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 341 E C 1.975 178.507 176.600 -0.113 0.000 0.982 341 E CA 0.678 57.051 56.400 -0.044 0.000 0.823 341 E CB -0.309 29.394 29.700 0.006 0.000 0.766 341 E HN 0.243 nan 8.360 nan 0.000 0.468 342 I N 1.141 121.635 120.570 -0.127 0.000 2.127 342 I HA -0.296 3.873 4.170 -0.001 0.000 0.241 342 I C 2.852 178.797 176.117 -0.287 0.000 1.075 342 I CA 1.641 62.802 61.300 -0.233 0.000 1.334 342 I CB -0.376 37.510 38.000 -0.191 0.000 1.040 342 I HN 0.187 nan 8.210 nan 0.000 0.405 343 Q N 1.270 120.951 119.800 -0.198 0.000 2.020 343 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 343 Q C 1.720 177.602 176.000 -0.197 0.000 0.982 343 Q CA 2.062 57.754 55.803 -0.185 0.000 0.838 343 Q CB -0.215 28.472 28.738 -0.086 0.000 0.899 343 Q HN 0.399 nan 8.270 nan 0.000 0.423 344 D N -0.709 119.606 120.400 -0.141 0.000 2.104 344 D HA -0.125 4.514 4.640 -0.001 0.000 0.194 344 D C 1.980 178.180 176.300 -0.167 0.000 0.994 344 D CA 1.631 55.559 54.000 -0.119 0.000 0.830 344 D CB -0.408 40.347 40.800 -0.075 0.000 0.959 344 D HN 0.214 nan 8.370 nan 0.000 0.452 345 S N 0.153 115.733 115.700 -0.200 0.000 2.368 345 S HA -0.090 4.379 4.470 -0.001 0.000 0.225 345 S C 2.195 176.586 174.600 -0.348 0.000 1.030 345 S CA 0.583 58.644 58.200 -0.232 0.000 0.999 345 S CB -0.248 62.814 63.200 -0.231 0.000 0.844 345 S HN 0.225 nan 8.310 nan 0.000 0.459 346 L N 0.896 121.814 121.223 -0.509 0.000 2.027 346 L HA -0.065 4.274 4.340 -0.001 0.000 0.206 346 L C 2.369 178.733 176.870 -0.843 0.000 1.074 346 L CA 0.891 55.222 54.840 -0.847 0.000 0.745 346 L CB -0.623 40.710 42.059 -1.210 0.000 0.898 346 L HN 0.184 nan 8.230 nan 0.000 0.433 347 V N 0.004 119.595 119.914 -0.538 0.000 2.407 347 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 347 V C 2.364 178.385 176.094 -0.121 0.000 1.055 347 V CA 1.932 64.112 62.300 -0.199 0.000 1.049 347 V CB -1.021 30.769 31.823 -0.054 0.000 0.662 347 V HN 0.586 nan 8.190 nan 0.000 0.455 348 G N -1.613 107.096 108.800 -0.152 0.000 2.813 348 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.209 348 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.209 348 G C 0.630 175.486 174.900 -0.073 0.000 1.150 348 G CA 0.023 45.074 45.100 -0.081 0.000 0.785 348 G HN 0.433 nan 8.290 nan 0.000 0.535 349 Q N -0.734 118.970 119.800 -0.159 0.000 2.451 349 Q HA -0.194 4.146 4.340 -0.001 0.000 0.305 349 Q C 1.391 177.363 176.000 -0.047 0.000 1.345 349 Q CA 0.533 56.248 55.803 -0.147 0.000 0.854 349 Q CB -1.433 27.330 28.738 0.041 0.000 1.162 349 Q HN 0.607 nan 8.270 nan 0.000 0.440 350 R N -0.907 119.518 120.500 -0.125 0.000 2.189 350 R HA -0.068 4.271 4.340 -0.001 0.000 0.218 350 R C 0.197 176.554 176.300 0.095 0.000 1.074 350 R CA 0.721 56.815 56.100 -0.011 0.000 0.991 350 R CB 0.087 30.355 30.300 -0.053 0.000 0.883 350 R HN 0.422 nan 8.270 nan 0.000 0.457 351 Y N 0.631 120.919 120.300 -0.019 0.000 3.721 351 Y HA -0.318 4.231 4.550 -0.001 0.000 0.218 351 Y C 0.322 176.239 175.900 0.028 0.000 1.188 351 Y CA 0.429 58.538 58.100 0.015 0.000 1.607 351 Y CB -2.454 36.015 38.460 0.014 0.000 1.496 351 Y HN 0.391 nan 8.280 nan 0.000 0.626 352 N N 0.582 119.319 118.700 0.062 0.000 2.495 352 N HA 0.172 4.912 4.740 -0.001 0.000 0.294 352 N C 1.273 176.823 175.510 0.067 0.000 1.276 352 N CA 0.082 53.172 53.050 0.068 0.000 0.973 352 N CB 0.088 38.593 38.487 0.029 0.000 1.143 352 N HN 0.460 nan 8.380 nan 0.000 0.589 353 E N -0.853 119.397 120.200 0.084 0.000 2.150 353 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 353 E C 1.239 177.834 176.600 -0.009 0.000 0.985 353 E CA 1.033 57.501 56.400 0.113 0.000 0.814 353 E CB -0.344 29.462 29.700 0.178 0.000 0.752 353 E HN 0.274 nan 8.360 nan 0.000 0.466 354 V N 1.493 121.313 119.914 -0.157 0.000 2.270 354 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 354 V C 2.629 178.539 176.094 -0.306 0.000 1.043 354 V CA 2.136 64.134 62.300 -0.505 0.000 1.014 354 V CB -0.580 30.960 31.823 -0.471 0.000 0.645 354 V HN 0.365 nan 8.190 nan 0.000 0.447 355 M N 0.468 119.944 119.600 -0.207 0.000 2.080 355 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 355 M C 2.139 178.412 176.300 -0.045 0.000 1.068 355 M CA 2.400 57.593 55.300 -0.178 0.000 1.109 355 M CB -0.391 32.044 32.600 -0.276 0.000 1.342 355 M HN 0.308 nan 8.290 nan 0.000 0.405 356 A N -0.357 122.465 122.820 0.005 0.000 1.892 356 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 356 A C 2.135 179.679 177.584 -0.067 0.000 1.188 356 A CA 2.511 54.586 52.037 0.063 0.000 0.631 356 A CB -1.474 17.610 19.000 0.140 0.000 0.822 356 A HN 0.620 nan 8.150 nan 0.000 0.447 357 T N -1.885 112.631 114.554 -0.063 0.000 2.746 357 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 357 T C 1.787 176.482 174.700 -0.009 0.000 1.039 357 T CA 1.622 63.694 62.100 -0.047 0.000 1.142 357 T CB -0.415 68.492 68.868 0.065 0.000 0.866 357 T HN 0.555 nan 8.240 nan 0.000 0.444 358 Y N 1.550 121.776 120.300 -0.124 0.000 2.181 358 Y HA -0.063 4.486 4.550 -0.001 0.000 0.288 358 Y C 2.005 177.892 175.900 -0.021 0.000 1.146 358 Y CA 1.131 59.186 58.100 -0.075 0.000 1.164 358 Y CB -0.384 38.014 38.460 -0.103 0.000 0.982 358 Y HN 0.124 nan 8.280 nan 0.000 0.515 359 L N -0.740 120.563 121.223 0.134 0.000 2.056 359 L HA -0.230 4.110 4.340 -0.001 0.000 0.207 359 L C 2.310 179.226 176.870 0.077 0.000 1.078 359 L CA 1.172 56.106 54.840 0.156 0.000 0.749 359 L CB -0.539 41.725 42.059 0.342 0.000 0.901 359 L HN 0.279 nan 8.230 nan 0.000 0.433 360 L N -0.698 120.449 121.223 -0.127 0.000 2.217 360 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 360 L C 2.344 179.183 176.870 -0.051 0.000 1.107 360 L CA 0.677 55.361 54.840 -0.261 0.000 0.783 360 L CB -0.204 41.490 42.059 -0.608 0.000 0.919 360 L HN 0.250 nan 8.230 nan 0.000 0.442 361 L N -0.417 120.762 121.223 -0.073 0.000 2.353 361 L HA -0.098 4.241 4.340 -0.001 0.000 0.220 361 L C 2.182 179.007 176.870 -0.076 0.000 1.133 361 L CA 0.792 55.595 54.840 -0.061 0.000 0.798 361 L CB -0.667 41.333 42.059 -0.098 0.000 0.922 361 L HN 0.297 nan 8.230 nan 0.000 0.445 362 G N -1.593 107.152 108.800 -0.092 0.000 3.061 362 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.208 362 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.208 362 G C -0.021 174.754 174.900 -0.208 0.000 1.175 362 G CA -0.033 44.963 45.100 -0.174 0.000 0.812 362 G HN 0.161 nan 8.290 nan 0.000 0.523 363 Y N 0.000 120.255 120.300 -0.075 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 363 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758