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 1fpz_1_E DATA FIRST_RESID 25 DATA SEQUENCE TPIHISWLSL SRVNCSQFLG LCALPGCKFK DVRRNVQKDT EELKSCGIQD DATA SEQUENCE IFVFCTRGEL SKYRVPNLLD LYQQCGIITH HHPIADGGTP DIASCCEIME DATA SEQUENCE ELTTCLKNYR KTLIHSYGGL GRSCLVAACL LLYLSDTISP EQAIDSLRDL DATA SEQUENCE RGSGAIQTIK QYNYLHEFRD KLAAHL 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.707 174.700 0.012 0.000 1.109 25 T CA 0.000 62.105 62.100 0.008 0.000 1.349 25 T CB 0.000 68.870 68.868 0.002 0.000 0.612 26 P HA 0.627 nan 4.420 nan 0.000 0.208 26 P C -0.428 176.883 177.300 0.019 0.000 1.100 26 P CA -0.231 62.884 63.100 0.026 0.000 0.673 26 P CB 0.456 32.181 31.700 0.042 0.000 0.690 27 I N -2.577 118.012 120.570 0.031 0.000 2.718 27 I HA 0.118 4.288 4.170 0.000 0.000 0.285 27 I C -1.524 174.622 176.117 0.047 0.000 1.680 27 I CA -0.643 60.666 61.300 0.014 0.000 1.068 27 I CB 1.268 39.254 38.000 -0.024 0.000 1.544 27 I HN 0.199 nan 8.210 nan 0.000 0.443 28 H N 7.915 126.953 119.070 -0.053 0.000 2.489 28 H HA 0.550 5.106 4.556 0.000 0.000 0.322 28 H C -1.224 174.043 175.328 -0.101 0.000 1.091 28 H CA -0.431 55.588 56.048 -0.049 0.000 1.291 28 H CB 1.484 31.223 29.762 -0.038 0.000 1.436 28 H HN 0.491 nan 8.280 nan 0.000 0.480 29 I N 3.692 123.858 120.570 -0.674 0.000 2.354 29 I HA 0.061 4.231 4.170 0.000 0.000 0.292 29 I C 0.115 175.662 176.117 -0.949 0.000 0.989 29 I CA -0.450 60.413 61.300 -0.728 0.000 1.188 29 I CB 1.604 39.158 38.000 -0.743 0.000 1.342 29 I HN 0.430 nan 8.210 nan 0.000 0.457 30 S N 5.489 120.820 115.700 -0.616 0.000 2.422 30 S HA 0.302 4.772 4.470 0.000 0.000 0.298 30 S C -1.015 173.375 174.600 -0.351 0.000 1.118 30 S CA -0.549 57.464 58.200 -0.312 0.000 1.083 30 S CB 0.237 63.388 63.200 -0.081 0.000 0.971 30 S HN 0.326 nan 8.310 nan 0.000 0.478 31 W N 3.764 125.078 121.300 0.024 0.000 2.331 31 W HA 0.476 5.136 4.660 0.000 0.000 0.306 31 W C -0.172 176.531 176.519 0.307 0.000 1.162 31 W CA -0.698 56.736 57.345 0.148 0.000 1.232 31 W CB 0.448 29.961 29.460 0.089 0.000 1.235 31 W HN 0.390 nan 8.180 nan 0.000 0.479 32 L N 4.307 125.770 121.223 0.401 0.000 2.265 32 L HA 0.410 4.750 4.340 0.000 0.000 0.288 32 L C 0.474 177.290 176.870 -0.091 0.000 1.058 32 L CA 0.008 54.955 54.840 0.179 0.000 0.809 32 L CB 0.894 42.977 42.059 0.039 0.000 1.179 32 L HN 0.303 nan 8.230 nan 0.000 0.429 33 S N 4.760 120.211 115.700 -0.416 0.000 2.548 33 S HA 0.313 4.783 4.470 0.000 0.000 0.277 33 S C 0.740 175.018 174.600 -0.537 0.000 1.315 33 S CA -0.418 57.066 58.200 -1.192 0.000 1.050 33 S CB 0.359 63.038 63.200 -0.867 0.000 0.918 33 S HN 0.719 nan 8.310 nan 0.000 0.497 34 L N 4.413 125.340 121.223 -0.494 0.000 2.700 34 L HA 0.136 4.476 4.340 0.000 0.000 0.234 34 L C 2.219 178.982 176.870 -0.178 0.000 1.156 34 L CA 0.087 54.785 54.840 -0.237 0.000 0.946 34 L CB -0.233 41.731 42.059 -0.159 0.000 1.216 34 L HN 0.851 nan 8.230 nan 0.000 0.493 35 S N -0.035 115.539 115.700 -0.211 0.000 2.419 35 S HA -0.239 4.231 4.470 0.000 0.000 0.235 35 S C 1.999 176.556 174.600 -0.072 0.000 1.019 35 S CA 0.892 59.025 58.200 -0.112 0.000 0.982 35 S CB -0.245 62.904 63.200 -0.084 0.000 0.789 35 S HN 0.325 nan 8.310 nan 0.000 0.490 36 R N 0.465 120.919 120.500 -0.077 0.000 2.339 36 R HA 0.273 4.613 4.340 0.000 0.000 0.199 36 R C 0.960 177.234 176.300 -0.043 0.000 1.018 36 R CA 0.469 56.539 56.100 -0.049 0.000 1.036 36 R CB -0.421 29.852 30.300 -0.045 0.000 0.899 36 R HN 0.411 nan 8.270 nan 0.000 0.473 37 V N 0.276 120.159 119.914 -0.051 0.000 3.159 37 V HA 0.162 4.282 4.120 0.000 0.000 0.333 37 V C -0.427 175.645 176.094 -0.037 0.000 1.424 37 V CA -0.127 62.149 62.300 -0.040 0.000 1.125 37 V CB -0.353 31.446 31.823 -0.041 0.000 1.075 37 V HN 0.487 nan 8.190 nan 0.000 0.482 38 N N -0.125 118.553 118.700 -0.036 0.000 2.780 38 N HA -0.190 4.550 4.740 0.000 0.000 0.248 38 N C -0.530 174.965 175.510 -0.025 0.000 1.102 38 N CA 1.017 54.051 53.050 -0.026 0.000 0.697 38 N CB -1.160 37.315 38.487 -0.020 0.000 1.028 38 N HN 0.549 nan 8.380 nan 0.000 0.554 39 C N 0.195 119.472 119.300 -0.039 0.000 2.482 39 C HA 0.645 5.105 4.460 0.000 0.000 0.317 39 C C 1.738 176.711 174.990 -0.029 0.000 1.197 39 C CA 0.060 59.059 59.018 -0.032 0.000 1.432 39 C CB 0.989 28.700 27.740 -0.048 0.000 2.062 39 C HN 0.521 nan 8.230 nan 0.000 0.471 40 S N 3.660 119.378 115.700 0.030 0.000 2.561 40 S HA 0.045 4.515 4.470 0.000 0.000 0.225 40 S C 0.447 175.126 174.600 0.131 0.000 0.977 40 S CA 0.412 58.659 58.200 0.077 0.000 0.926 40 S CB -0.175 63.098 63.200 0.122 0.000 0.769 40 S HN 0.884 nan 8.310 nan 0.000 0.533 41 Q N -0.296 119.560 119.800 0.093 0.000 2.199 41 Q HA 0.554 4.894 4.340 0.000 0.000 0.232 41 Q C -1.383 174.680 176.000 0.105 0.000 0.969 41 Q CA -0.506 55.402 55.803 0.175 0.000 0.925 41 Q CB 0.679 29.497 28.738 0.132 0.000 1.198 41 Q HN 0.392 nan 8.270 nan 0.000 0.494 42 F N 0.674 120.677 119.950 0.089 0.000 2.508 42 F HA 0.409 4.936 4.527 0.000 0.000 0.325 42 F C -0.628 175.345 175.800 0.288 0.000 1.090 42 F CA -0.916 57.188 58.000 0.174 0.000 0.945 42 F CB 1.281 40.401 39.000 0.200 0.000 1.156 42 F HN 0.287 nan 8.300 nan 0.000 0.463 43 L N 2.397 123.830 121.223 0.349 0.000 2.307 43 L HA 0.812 5.152 4.340 0.000 0.000 0.284 43 L C -0.009 176.937 176.870 0.127 0.000 1.023 43 L CA -0.170 54.803 54.840 0.221 0.000 0.810 43 L CB 1.393 43.471 42.059 0.031 0.000 1.231 43 L HN 0.635 nan 8.230 nan 0.000 0.423 44 G N 4.840 113.547 108.800 -0.156 0.000 2.377 44 G HA2 0.570 4.530 3.960 0.000 0.000 0.299 44 G HA3 0.570 4.530 3.960 0.000 0.000 0.299 44 G C -1.355 173.300 174.900 -0.408 0.000 1.150 44 G CA -0.364 44.288 45.100 -0.747 0.000 0.847 44 G HN 0.470 nan 8.290 nan 0.000 0.501 45 L N 1.101 122.091 121.223 -0.387 0.000 2.381 45 L HA 0.705 5.045 4.340 0.000 0.000 0.268 45 L C 0.281 177.028 176.870 -0.206 0.000 0.997 45 L CA -0.419 54.303 54.840 -0.196 0.000 0.818 45 L CB 1.879 43.874 42.059 -0.108 0.000 1.310 45 L HN 0.940 nan 8.230 nan 0.000 0.416 46 C N 0.103 119.340 119.300 -0.105 0.000 3.314 46 C HA 0.989 5.449 4.460 0.000 0.000 0.344 46 C C -0.025 174.919 174.990 -0.078 0.000 1.461 46 C CA -0.643 58.307 59.018 -0.113 0.000 1.249 46 C CB 1.085 28.725 27.740 -0.167 0.000 1.632 46 C HN 1.049 nan 8.230 nan 0.000 0.452 47 A N 0.159 122.889 122.820 -0.151 0.000 2.274 47 A HA 0.707 5.027 4.320 0.000 0.000 0.297 47 A C -0.276 177.104 177.584 -0.339 0.000 1.191 47 A CA -0.509 51.392 52.037 -0.226 0.000 0.889 47 A CB -0.048 18.776 19.000 -0.293 0.000 1.294 47 A HN 1.682 nan 8.150 nan 0.000 0.506 48 L N 1.395 122.390 121.223 -0.381 0.000 2.654 48 L HA 0.223 4.563 4.340 0.000 0.000 0.271 48 L C -2.174 174.497 176.870 -0.333 0.000 1.169 48 L CA -1.149 53.459 54.840 -0.387 0.000 0.947 48 L CB -0.530 41.394 42.059 -0.226 0.000 1.232 48 L HN 0.294 nan 8.230 nan 0.000 0.486 49 P HA 0.287 nan 4.420 nan 0.000 0.271 49 P C 0.559 177.801 177.300 -0.096 0.000 1.218 49 P CA 0.414 63.412 63.100 -0.171 0.000 0.780 49 P CB 0.801 32.455 31.700 -0.076 0.000 0.901 50 G N 1.019 109.787 108.800 -0.052 0.000 2.175 50 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 50 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 50 G C 0.484 175.386 174.900 0.003 0.000 0.979 50 G CA -0.021 45.067 45.100 -0.020 0.000 0.663 50 G HN 0.816 nan 8.290 nan 0.000 0.533 51 C N 0.651 119.941 119.300 -0.016 0.000 2.611 51 C HA 0.511 4.971 4.460 0.000 0.000 0.416 51 C C 0.856 175.911 174.990 0.108 0.000 1.366 51 C CA 0.259 59.300 59.018 0.039 0.000 1.761 51 C CB -0.139 27.560 27.740 -0.067 0.000 2.619 51 C HN 0.420 nan 8.230 nan 0.000 0.606 52 K N 4.872 125.401 120.400 0.214 0.000 2.621 52 K HA 0.481 4.801 4.320 0.000 0.000 0.233 52 K C -1.068 175.778 176.600 0.410 0.000 0.972 52 K CA -0.208 56.216 56.287 0.229 0.000 0.988 52 K CB 0.981 33.578 32.500 0.161 0.000 1.187 52 K HN 0.653 nan 8.250 nan 0.000 0.471 53 F N 0.857 120.913 119.950 0.176 0.000 2.849 53 F HA 0.378 4.905 4.527 0.000 0.000 0.341 53 F C -0.489 175.387 175.800 0.126 0.000 1.185 53 F CA -1.349 56.779 58.000 0.214 0.000 1.007 53 F CB 0.997 40.199 39.000 0.337 0.000 1.454 53 F HN 0.024 nan 8.300 nan 0.000 0.518 54 K N 2.172 122.329 120.400 -0.405 0.000 2.405 54 K HA -0.050 4.270 4.320 0.000 0.000 0.273 54 K C -0.146 176.433 176.600 -0.035 0.000 1.116 54 K CA 1.562 57.679 56.287 -0.284 0.000 1.155 54 K CB -0.279 31.964 32.500 -0.428 0.000 0.858 54 K HN 0.697 nan 8.250 nan 0.000 0.477 55 D N 0.641 121.027 120.400 -0.022 0.000 2.758 55 D HA -0.191 4.449 4.640 0.000 0.000 0.191 55 D C -0.704 175.619 176.300 0.038 0.000 1.036 55 D CA 1.226 55.231 54.000 0.009 0.000 1.030 55 D CB -0.276 40.529 40.800 0.008 0.000 1.109 55 D HN 0.245 nan 8.370 nan 0.000 0.430 56 V N 1.719 121.680 119.914 0.078 0.000 2.348 56 V HA 0.479 4.599 4.120 0.000 0.000 0.270 56 V C 0.248 176.395 176.094 0.088 0.000 1.037 56 V CA -0.213 62.137 62.300 0.082 0.000 0.872 56 V CB 1.485 33.375 31.823 0.111 0.000 1.002 56 V HN 0.033 nan 8.190 nan 0.000 0.464 57 R N 5.695 126.227 120.500 0.053 0.000 2.407 57 R HA 0.496 4.836 4.340 0.000 0.000 0.298 57 R C -0.417 175.902 176.300 0.032 0.000 1.166 57 R CA -0.396 55.734 56.100 0.050 0.000 1.006 57 R CB 1.594 31.916 30.300 0.036 0.000 1.145 57 R HN 0.635 nan 8.270 nan 0.000 0.538 58 R N 1.215 121.734 120.500 0.032 0.000 2.787 58 R HA 0.387 4.727 4.340 0.000 0.000 0.271 58 R C -0.025 176.285 176.300 0.016 0.000 0.993 58 R CA -0.978 55.130 56.100 0.014 0.000 0.993 58 R CB 1.623 31.921 30.300 -0.003 0.000 1.155 58 R HN 0.252 nan 8.270 nan 0.000 0.486 59 N N 1.559 120.266 118.700 0.011 0.000 2.457 59 N HA 0.050 4.790 4.740 0.000 0.000 0.250 59 N C 0.823 176.338 175.510 0.009 0.000 0.982 59 N CA -0.067 52.989 53.050 0.011 0.000 0.941 59 N CB 1.507 40.001 38.487 0.012 0.000 1.120 59 N HN 0.325 nan 8.380 nan 0.000 0.505 60 V N 4.013 123.929 119.914 0.004 0.000 2.407 60 V HA -0.244 3.876 4.120 0.000 0.000 0.248 60 V C 2.287 178.388 176.094 0.012 0.000 1.055 60 V CA 1.675 63.972 62.300 -0.004 0.000 1.049 60 V CB -0.485 31.320 31.823 -0.030 0.000 0.662 60 V HN 0.677 nan 8.190 nan 0.000 0.455 61 Q N 0.180 119.987 119.800 0.011 0.000 2.083 61 Q HA -0.196 4.144 4.340 0.000 0.000 0.198 61 Q C 2.428 178.446 176.000 0.030 0.000 0.969 61 Q CA 1.635 57.451 55.803 0.021 0.000 0.838 61 Q CB -0.230 28.517 28.738 0.014 0.000 0.900 61 Q HN 0.688 nan 8.270 nan 0.000 0.436 62 K N 0.768 121.182 120.400 0.023 0.000 2.097 62 K HA -0.195 4.125 4.320 0.000 0.000 0.206 62 K C 1.132 177.749 176.600 0.029 0.000 1.049 62 K CA 1.691 57.992 56.287 0.023 0.000 0.933 62 K CB 0.082 32.593 32.500 0.017 0.000 0.717 62 K HN 0.056 nan 8.250 nan 0.000 0.442 63 D N 0.290 120.709 120.400 0.031 0.000 2.144 63 D HA -0.089 4.551 4.640 0.000 0.000 0.200 63 D C 1.774 178.112 176.300 0.063 0.000 0.978 63 D CA 1.321 55.342 54.000 0.034 0.000 0.833 63 D CB -0.288 40.524 40.800 0.021 0.000 0.961 63 D HN 0.264 nan 8.370 nan 0.000 0.470 64 T N 1.061 115.672 114.554 0.096 0.000 2.746 64 T HA -0.123 4.227 4.350 0.000 0.000 0.267 64 T C 1.771 176.521 174.700 0.083 0.000 1.039 64 T CA 1.102 63.290 62.100 0.147 0.000 1.142 64 T CB -0.124 68.862 68.868 0.196 0.000 0.866 64 T HN 0.272 nan 8.240 nan 0.000 0.444 65 E N 0.770 121.006 120.200 0.060 0.000 2.110 65 E HA -0.174 4.176 4.350 0.000 0.000 0.193 65 E C 2.260 178.880 176.600 0.034 0.000 0.988 65 E CA 1.284 57.709 56.400 0.042 0.000 0.804 65 E CB -0.087 29.633 29.700 0.033 0.000 0.745 65 E HN 0.702 nan 8.360 nan 0.000 0.458 66 E N 1.279 121.498 120.200 0.033 0.000 2.106 66 E HA -0.167 4.183 4.350 0.000 0.000 0.192 66 E C 1.987 178.605 176.600 0.030 0.000 0.984 66 E CA 0.823 57.241 56.400 0.029 0.000 0.806 66 E CB -0.265 29.451 29.700 0.028 0.000 0.750 66 E HN 0.202 nan 8.360 nan 0.000 0.458 67 L N 0.276 121.515 121.223 0.026 0.000 2.046 67 L HA -0.141 4.199 4.340 0.000 0.000 0.208 67 L C 2.663 179.542 176.870 0.016 0.000 1.077 67 L CA 1.464 56.313 54.840 0.014 0.000 0.747 67 L CB -0.387 41.660 42.059 -0.020 0.000 0.896 67 L HN 0.141 nan 8.230 nan 0.000 0.432 68 K N 0.146 120.555 120.400 0.016 0.000 2.057 68 K HA -0.076 4.244 4.320 0.000 0.000 0.206 68 K C 2.077 178.690 176.600 0.022 0.000 1.050 68 K CA 1.490 57.787 56.287 0.016 0.000 0.935 68 K CB -0.190 32.323 32.500 0.021 0.000 0.715 68 K HN 0.029 nan 8.250 nan 0.000 0.439 69 S N -0.397 115.317 115.700 0.023 0.000 2.469 69 S HA -0.130 4.340 4.470 0.000 0.000 0.238 69 S C 1.944 176.557 174.600 0.022 0.000 0.998 69 S CA 1.096 59.308 58.200 0.020 0.000 0.957 69 S CB -0.603 62.609 63.200 0.020 0.000 0.764 69 S HN 0.615 nan 8.310 nan 0.000 0.514 70 C N 1.101 120.421 119.300 0.033 0.000 2.618 70 C HA 0.487 4.947 4.460 0.000 0.000 0.264 70 C C 1.862 176.876 174.990 0.041 0.000 1.334 70 C CA 0.369 59.413 59.018 0.044 0.000 1.731 70 C CB -1.345 26.442 27.740 0.079 0.000 1.852 70 C HN 0.655 nan 8.230 nan 0.000 0.566 71 G N 1.135 109.957 108.800 0.036 0.000 2.159 71 G HA2 -0.146 3.814 3.960 0.000 0.000 0.227 71 G HA3 -0.146 3.814 3.960 0.000 0.000 0.227 71 G C -0.178 174.756 174.900 0.057 0.000 0.986 71 G CA 0.087 45.207 45.100 0.033 0.000 0.651 71 G HN 0.452 nan 8.290 nan 0.000 0.523 72 I N 1.224 121.835 120.570 0.070 0.000 2.668 72 I HA 0.095 4.265 4.170 0.000 0.000 0.285 72 I C 1.447 177.588 176.117 0.041 0.000 1.168 72 I CA 0.817 62.163 61.300 0.076 0.000 1.424 72 I CB 0.848 38.869 38.000 0.034 0.000 1.377 72 I HN 0.377 nan 8.210 nan 0.000 0.560 73 Q N 3.000 122.837 119.800 0.061 0.000 2.423 73 Q HA 0.117 4.457 4.340 0.000 0.000 0.231 73 Q C -0.514 175.521 176.000 0.058 0.000 0.894 73 Q CA 0.437 56.274 55.803 0.055 0.000 0.938 73 Q CB 0.717 29.500 28.738 0.075 0.000 1.079 73 Q HN 0.648 nan 8.270 nan 0.000 0.552 74 D N -0.178 120.264 120.400 0.070 0.000 2.787 74 D HA 0.458 5.098 4.640 0.000 0.000 0.246 74 D C -1.254 175.060 176.300 0.024 0.000 1.150 74 D CA -0.273 53.777 54.000 0.084 0.000 0.864 74 D CB 2.268 43.156 40.800 0.146 0.000 1.481 74 D HN -0.058 nan 8.370 nan 0.000 0.509 75 I N 2.191 122.732 120.570 -0.048 0.000 2.465 75 I HA 0.395 4.565 4.170 0.000 0.000 0.291 75 I C -1.000 175.037 176.117 -0.133 0.000 1.014 75 I CA -0.830 60.407 61.300 -0.105 0.000 1.093 75 I CB 1.343 39.137 38.000 -0.344 0.000 1.267 75 I HN 0.187 nan 8.210 nan 0.000 0.431 76 F N 5.523 125.270 119.950 -0.337 0.000 2.427 76 F HA 0.449 4.977 4.527 0.000 0.000 0.346 76 F C 0.037 175.342 175.800 -0.825 0.000 1.120 76 F CA -0.732 57.009 58.000 -0.432 0.000 1.033 76 F CB 1.691 40.462 39.000 -0.382 0.000 1.126 76 F HN -0.044 nan 8.300 nan 0.000 0.462 77 V N 5.336 124.924 119.914 -0.543 0.000 2.384 77 V HA 0.233 4.353 4.120 0.000 0.000 0.287 77 V C 0.000 175.923 176.094 -0.286 0.000 1.020 77 V CA -0.481 61.463 62.300 -0.593 0.000 0.850 77 V CB 1.047 32.690 31.823 -0.300 0.000 0.987 77 V HN 0.691 nan 8.190 nan 0.000 0.436 78 F N 1.201 121.199 119.950 0.079 0.000 2.664 78 F HA 0.247 4.774 4.527 0.000 0.000 0.303 78 F C 1.187 177.074 175.800 0.147 0.000 1.092 78 F CA -0.390 57.685 58.000 0.126 0.000 1.305 78 F CB 0.297 39.340 39.000 0.072 0.000 1.054 78 F HN 0.363 nan 8.300 nan 0.000 0.565 79 C N 1.670 121.142 119.300 0.288 0.000 2.605 79 C HA 0.365 4.825 4.460 0.000 0.000 0.404 79 C C 1.292 176.470 174.990 0.313 0.000 1.284 79 C CA -0.697 58.483 59.018 0.270 0.000 2.199 79 C CB 0.368 28.253 27.740 0.241 0.000 2.647 79 C HN 0.493 nan 8.230 nan 0.000 0.604 80 T N 0.567 115.245 114.554 0.207 0.000 2.849 80 T HA 0.266 4.616 4.350 0.000 0.000 0.284 80 T C 1.150 175.942 174.700 0.155 0.000 1.004 80 T CA -0.604 61.595 62.100 0.164 0.000 1.021 80 T CB 0.605 69.521 68.868 0.079 0.000 1.013 80 T HN 0.800 nan 8.240 nan 0.000 0.527 81 R N 0.874 121.456 120.500 0.137 0.000 2.096 81 R HA 0.061 4.401 4.340 0.000 0.000 0.235 81 R C 2.463 178.778 176.300 0.026 0.000 1.127 81 R CA 1.463 57.617 56.100 0.089 0.000 0.968 81 R CB -1.387 28.959 30.300 0.077 0.000 0.861 81 R HN 0.702 nan 8.270 nan 0.000 0.440 82 G N 1.020 109.824 108.800 0.007 0.000 2.442 82 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 82 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 82 G C 1.238 176.085 174.900 -0.088 0.000 1.141 82 G CA 0.878 45.954 45.100 -0.041 0.000 0.763 82 G HN 0.455 nan 8.290 nan 0.000 0.554 83 E N -0.132 120.038 120.200 -0.050 0.000 2.072 83 E HA -0.011 4.339 4.350 0.000 0.000 0.191 83 E C 2.598 179.201 176.600 0.004 0.000 0.985 83 E CA 0.448 56.807 56.400 -0.069 0.000 0.801 83 E CB -0.175 29.603 29.700 0.130 0.000 0.750 83 E HN 0.385 nan 8.360 nan 0.000 0.452 84 L N 0.592 121.849 121.223 0.056 0.000 2.127 84 L HA -0.195 4.145 4.340 0.000 0.000 0.211 84 L C 2.436 179.309 176.870 0.005 0.000 1.089 84 L CA 0.782 55.655 54.840 0.054 0.000 0.757 84 L CB -0.337 41.721 42.059 -0.000 0.000 0.899 84 L HN 0.092 nan 8.230 nan 0.000 0.434 85 S N -0.309 115.365 115.700 -0.042 0.000 2.345 85 S HA -0.173 4.297 4.470 0.000 0.000 0.219 85 S C 1.935 176.475 174.600 -0.100 0.000 1.031 85 S CA 1.122 59.288 58.200 -0.056 0.000 0.984 85 S CB -0.109 63.057 63.200 -0.057 0.000 0.874 85 S HN 0.315 nan 8.310 nan 0.000 0.451 86 K N 0.663 120.928 120.400 -0.224 0.000 2.044 86 K HA -0.167 4.153 4.320 0.000 0.000 0.210 86 K C 0.972 177.357 176.600 -0.359 0.000 1.049 86 K CA 1.634 57.688 56.287 -0.388 0.000 0.927 86 K CB -0.295 31.761 32.500 -0.741 0.000 0.713 86 K HN 0.467 nan 8.250 nan 0.000 0.443 87 Y N 0.642 120.927 120.300 -0.026 0.000 2.470 87 Y HA 0.218 4.768 4.550 0.000 0.000 0.302 87 Y C -0.147 175.787 175.900 0.056 0.000 1.194 87 Y CA -0.300 57.820 58.100 0.033 0.000 1.271 87 Y CB 0.177 38.649 38.460 0.019 0.000 1.092 87 Y HN 0.046 nan 8.280 nan 0.000 0.513 88 R N -0.268 120.297 120.500 0.108 0.000 3.423 88 R HA -0.139 4.201 4.340 0.000 0.000 0.271 88 R C -0.682 175.650 176.300 0.054 0.000 1.093 88 R CA 0.744 56.887 56.100 0.072 0.000 0.730 88 R CB -2.503 27.850 30.300 0.088 0.000 1.190 88 R HN 0.259 nan 8.270 nan 0.000 0.437 89 V N -5.147 114.791 119.914 0.040 0.000 2.637 89 V HA 0.249 4.369 4.120 0.000 0.000 0.296 89 V C -2.173 173.898 176.094 -0.039 0.000 1.118 89 V CA -1.301 60.995 62.300 -0.006 0.000 1.230 89 V CB 1.497 33.316 31.823 -0.007 0.000 1.360 89 V HN -0.132 nan 8.190 nan 0.000 0.620 90 P HA -0.063 nan 4.420 nan 0.000 0.220 90 P C 1.088 178.344 177.300 -0.073 0.000 1.148 90 P CA 1.552 64.625 63.100 -0.045 0.000 0.803 90 P CB 0.021 31.703 31.700 -0.031 0.000 0.782 91 N N -0.872 117.779 118.700 -0.082 0.000 2.276 91 N HA 0.019 4.759 4.740 0.000 0.000 0.212 91 N C 1.254 176.663 175.510 -0.168 0.000 1.127 91 N CA -0.144 52.846 53.050 -0.100 0.000 0.834 91 N CB -0.974 37.471 38.487 -0.071 0.000 1.014 91 N HN 0.050 nan 8.380 nan 0.000 0.491 92 L N 0.574 121.659 121.223 -0.230 0.000 1.971 92 L HA -0.160 4.180 4.340 0.000 0.000 0.215 92 L C 1.724 178.250 176.870 -0.573 0.000 1.072 92 L CA 1.557 56.137 54.840 -0.434 0.000 0.758 92 L CB -0.563 41.248 42.059 -0.413 0.000 0.889 92 L HN 0.073 nan 8.230 nan 0.000 0.433 93 L N -0.498 120.494 121.223 -0.386 0.000 2.079 93 L HA -0.226 4.114 4.340 0.000 0.000 0.210 93 L C 2.273 179.075 176.870 -0.113 0.000 1.081 93 L CA 1.559 56.258 54.840 -0.235 0.000 0.752 93 L CB -1.551 40.386 42.059 -0.203 0.000 0.896 93 L HN 0.364 nan 8.230 nan 0.000 0.433 94 D N -0.815 119.516 120.400 -0.117 0.000 2.123 94 D HA -0.089 4.551 4.640 0.000 0.000 0.200 94 D C 2.466 178.746 176.300 -0.033 0.000 0.976 94 D CA 0.772 54.738 54.000 -0.057 0.000 0.831 94 D CB 0.015 40.783 40.800 -0.052 0.000 0.974 94 D HN 0.249 nan 8.370 nan 0.000 0.469 95 L N -0.036 121.144 121.223 -0.072 0.000 2.083 95 L HA -0.183 4.157 4.340 0.000 0.000 0.209 95 L C 2.517 179.445 176.870 0.097 0.000 1.083 95 L CA 1.051 55.879 54.840 -0.020 0.000 0.752 95 L CB -0.516 41.505 42.059 -0.064 0.000 0.899 95 L HN 0.152 nan 8.230 nan 0.000 0.433 96 Y N 0.051 120.340 120.300 -0.019 0.000 2.128 96 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 96 Y C 2.868 178.760 175.900 -0.014 0.000 1.154 96 Y CA 0.849 58.941 58.100 -0.013 0.000 1.149 96 Y CB -0.135 38.313 38.460 -0.020 0.000 0.976 96 Y HN 0.272 nan 8.280 nan 0.000 0.505 97 Q N 0.074 119.967 119.800 0.156 0.000 2.084 97 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 97 Q C 2.192 178.221 176.000 0.048 0.000 0.978 97 Q CA 1.391 57.235 55.803 0.069 0.000 0.844 97 Q CB -0.229 28.528 28.738 0.031 0.000 0.898 97 Q HN 0.577 nan 8.270 nan 0.000 0.426 98 Q N -0.492 119.334 119.800 0.044 0.000 2.181 98 Q HA -0.177 4.163 4.340 0.000 0.000 0.205 98 Q C 1.794 177.817 176.000 0.038 0.000 0.980 98 Q CA 0.944 56.766 55.803 0.031 0.000 0.862 98 Q CB -0.117 28.635 28.738 0.023 0.000 0.905 98 Q HN 0.337 nan 8.270 nan 0.000 0.429 99 C N -0.279 119.056 119.300 0.058 0.000 2.613 99 C HA 0.257 4.717 4.460 0.000 0.000 0.273 99 C C 1.449 176.463 174.990 0.039 0.000 1.304 99 C CA 0.644 59.694 59.018 0.052 0.000 1.702 99 C CB -1.346 26.438 27.740 0.074 0.000 1.792 99 C HN 0.795 nan 8.230 nan 0.000 0.588 100 G N 1.083 109.904 108.800 0.035 0.000 2.136 100 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 100 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 100 G C -0.051 174.862 174.900 0.021 0.000 0.989 100 G CA 0.176 45.291 45.100 0.025 0.000 0.682 100 G HN 0.554 nan 8.290 nan 0.000 0.522 101 I N 0.721 121.304 120.570 0.021 0.000 2.353 101 I HA 0.421 4.591 4.170 0.000 0.000 0.293 101 I C 0.472 176.593 176.117 0.007 0.000 0.992 101 I CA -1.196 60.102 61.300 -0.004 0.000 1.268 101 I CB 1.178 39.133 38.000 -0.074 0.000 1.387 101 I HN -0.107 nan 8.210 nan 0.000 0.478 102 I N 5.568 126.150 120.570 0.020 0.000 2.471 102 I HA 0.091 4.261 4.170 0.000 0.000 0.286 102 I C 0.365 176.505 176.117 0.039 0.000 1.079 102 I CA 0.677 61.984 61.300 0.012 0.000 1.398 102 I CB 0.692 38.716 38.000 0.041 0.000 1.403 102 I HN 0.495 nan 8.210 nan 0.000 0.530 103 T N 5.897 120.429 114.554 -0.036 0.000 2.779 103 T HA 0.420 4.770 4.350 0.000 0.000 0.280 103 T C -0.377 174.219 174.700 -0.174 0.000 0.987 103 T CA -0.528 61.565 62.100 -0.011 0.000 0.966 103 T CB 0.488 69.388 68.868 0.055 0.000 0.933 103 T HN 0.414 nan 8.240 nan 0.000 0.442 104 H N 2.468 121.266 119.070 -0.454 0.000 2.725 104 H HA 0.193 4.749 4.556 0.000 0.000 0.283 104 H C -0.353 174.669 175.328 -0.510 0.000 1.110 104 H CA -0.519 55.149 56.048 -0.634 0.000 1.289 104 H CB 0.730 29.740 29.762 -1.253 0.000 1.400 104 H HN 0.663 nan 8.280 nan 0.000 0.493 105 H N 4.308 123.128 119.070 -0.418 0.000 2.705 105 H HA 0.104 4.660 4.556 0.000 0.000 0.291 105 H C -0.612 174.496 175.328 -0.366 0.000 1.085 105 H CA -0.624 55.243 56.048 -0.303 0.000 1.357 105 H CB 0.428 30.086 29.762 -0.173 0.000 1.419 105 H HN 0.674 nan 8.280 nan 0.000 0.462 106 H N 6.963 126.062 119.070 0.047 0.000 2.423 106 H HA 0.174 4.730 4.556 0.000 0.000 0.237 106 H C -2.480 172.879 175.328 0.052 0.000 1.391 106 H CA -2.015 54.058 56.048 0.042 0.000 1.453 106 H CB 0.927 30.843 29.762 0.256 0.000 1.484 106 H HN 0.656 nan 8.280 nan 0.000 0.505 107 P HA 0.049 nan 4.420 nan 0.000 0.264 107 P C 0.159 177.502 177.300 0.072 0.000 1.193 107 P CA 0.422 63.523 63.100 0.003 0.000 0.763 107 P CB 1.209 32.835 31.700 -0.123 0.000 0.810 108 I N 2.008 122.644 120.570 0.110 0.000 2.465 108 I HA 0.363 4.533 4.170 0.000 0.000 0.291 108 I C 0.580 176.715 176.117 0.029 0.000 1.014 108 I CA -1.304 60.014 61.300 0.029 0.000 1.093 108 I CB 2.112 40.093 38.000 -0.033 0.000 1.267 108 I HN 0.311 nan 8.210 nan 0.000 0.431 109 A N 4.159 126.977 122.820 -0.004 0.000 2.520 109 A HA 0.025 4.345 4.320 0.000 0.000 0.245 109 A C 0.008 177.594 177.584 0.002 0.000 1.072 109 A CA -0.026 52.013 52.037 0.002 0.000 0.761 109 A CB -0.064 18.930 19.000 -0.011 0.000 1.004 109 A HN 0.792 nan 8.150 nan 0.000 0.499 110 D N 1.787 122.198 120.400 0.018 0.000 2.531 110 D HA 0.318 4.958 4.640 0.000 0.000 0.239 110 D C 1.451 177.755 176.300 0.006 0.000 1.144 110 D CA 2.029 56.043 54.000 0.023 0.000 0.869 110 D CB 0.134 40.946 40.800 0.019 0.000 1.160 110 D HN 1.258 nan 8.370 nan 0.000 0.484 111 G N 2.166 110.967 108.800 0.003 0.000 2.184 111 G HA2 -0.179 3.781 3.960 0.000 0.000 0.264 111 G HA3 -0.179 3.781 3.960 0.000 0.000 0.264 111 G C 0.647 175.531 174.900 -0.027 0.000 0.975 111 G CA 0.395 45.492 45.100 -0.004 0.000 0.642 111 G HN 0.893 nan 8.290 nan 0.000 0.536 112 G N -1.303 107.467 108.800 -0.049 0.000 2.857 112 G HA2 0.919 4.879 3.960 0.000 0.000 0.217 112 G HA3 0.919 4.879 3.960 0.000 0.000 0.217 112 G C -0.021 174.779 174.900 -0.167 0.000 1.357 112 G CA 0.725 45.777 45.100 -0.080 0.000 1.033 112 G HN 1.457 nan 8.290 nan 0.000 0.571 113 T N -1.314 113.106 114.554 -0.223 0.000 2.883 113 T HA 0.723 5.073 4.350 0.000 0.000 0.301 113 T C -3.070 171.411 174.700 -0.367 0.000 1.158 113 T CA -1.317 60.519 62.100 -0.440 0.000 1.007 113 T CB 2.275 70.710 68.868 -0.722 0.000 1.186 113 T HN 0.500 nan 8.240 nan 0.000 0.499 114 P HA 0.347 nan 4.420 nan 0.000 0.281 114 P C -0.726 176.528 177.300 -0.078 0.000 1.249 114 P CA -0.352 62.630 63.100 -0.198 0.000 0.810 114 P CB 0.602 32.199 31.700 -0.173 0.000 1.008 115 D N 0.697 121.108 120.400 0.020 0.000 2.361 115 D HA -0.066 4.574 4.640 0.000 0.000 0.239 115 D C 1.134 177.532 176.300 0.164 0.000 1.200 115 D CA -0.420 53.641 54.000 0.102 0.000 0.915 115 D CB 0.324 41.163 40.800 0.065 0.000 1.170 115 D HN 0.118 nan 8.370 nan 0.000 0.444 116 I N 1.048 121.727 120.570 0.181 0.000 2.286 116 I HA -0.136 4.034 4.170 0.000 0.000 0.248 116 I C 2.140 178.323 176.117 0.109 0.000 1.115 116 I CA 1.678 63.074 61.300 0.160 0.000 1.392 116 I CB -0.823 37.212 38.000 0.058 0.000 1.065 116 I HN 0.633 nan 8.210 nan 0.000 0.418 117 A N -1.133 121.736 122.820 0.082 0.000 1.873 117 A HA -0.215 4.105 4.320 0.000 0.000 0.215 117 A C 2.511 180.128 177.584 0.055 0.000 1.186 117 A CA 1.996 54.075 52.037 0.070 0.000 0.616 117 A CB -1.221 17.814 19.000 0.059 0.000 0.823 117 A HN 0.471 nan 8.150 nan 0.000 0.442 118 S N -1.214 114.514 115.700 0.047 0.000 2.348 118 S HA -0.218 4.252 4.470 0.000 0.000 0.221 118 S C 2.088 176.664 174.600 -0.039 0.000 1.033 118 S CA 1.614 59.818 58.200 0.006 0.000 1.010 118 S CB -0.990 62.219 63.200 0.014 0.000 0.891 118 S HN 0.698 nan 8.310 nan 0.000 0.442 119 C N 0.835 120.152 119.300 0.029 0.000 2.413 119 C HA -0.087 4.373 4.460 0.000 0.000 0.277 119 C C 3.161 178.169 174.990 0.031 0.000 1.265 119 C CA 1.067 60.115 59.018 0.051 0.000 1.752 119 C CB -1.876 26.026 27.740 0.270 0.000 1.998 119 C HN 0.845 nan 8.230 nan 0.000 0.489 120 C N 0.373 119.712 119.300 0.065 0.000 2.429 120 C HA -0.067 4.393 4.460 0.000 0.000 0.277 120 C C 2.767 177.744 174.990 -0.022 0.000 1.262 120 C CA 1.597 60.639 59.018 0.041 0.000 1.733 120 C CB -1.449 26.355 27.740 0.107 0.000 2.010 120 C HN 0.657 nan 8.230 nan 0.000 0.483 121 E N 0.785 120.977 120.200 -0.014 0.000 2.106 121 E HA -0.088 4.262 4.350 0.000 0.000 0.192 121 E C 2.011 178.591 176.600 -0.033 0.000 0.984 121 E CA 1.245 57.645 56.400 -0.001 0.000 0.806 121 E CB -0.439 29.272 29.700 0.019 0.000 0.750 121 E HN 0.711 nan 8.360 nan 0.000 0.458 122 I N 0.360 120.840 120.570 -0.150 0.000 2.226 122 I HA -0.295 3.875 4.170 0.000 0.000 0.245 122 I C 2.377 178.435 176.117 -0.098 0.000 1.100 122 I CA 0.884 62.124 61.300 -0.100 0.000 1.374 122 I CB -0.384 37.518 38.000 -0.163 0.000 1.057 122 I HN 0.135 nan 8.210 nan 0.000 0.413 123 M N 0.296 119.750 119.600 -0.243 0.000 2.117 123 M HA -0.175 4.305 4.480 0.000 0.000 0.262 123 M C 2.135 178.223 176.300 -0.353 0.000 1.065 123 M CA 1.758 56.759 55.300 -0.498 0.000 1.114 123 M CB -1.135 30.808 32.600 -1.095 0.000 1.361 123 M HN 0.292 nan 8.290 nan 0.000 0.408 124 E N 0.336 120.434 120.200 -0.171 0.000 2.077 124 E HA -0.187 4.163 4.350 0.000 0.000 0.193 124 E C 1.922 178.577 176.600 0.092 0.000 0.989 124 E CA 1.139 57.549 56.400 0.017 0.000 0.800 124 E CB -0.188 29.553 29.700 0.069 0.000 0.746 124 E HN 0.618 nan 8.360 nan 0.000 0.452 125 E N 0.890 121.188 120.200 0.163 0.000 2.072 125 E HA -0.145 4.205 4.350 0.000 0.000 0.191 125 E C 2.237 178.996 176.600 0.265 0.000 0.985 125 E CA 0.668 57.264 56.400 0.327 0.000 0.801 125 E CB -0.053 30.021 29.700 0.623 0.000 0.750 125 E HN 0.203 nan 8.360 nan 0.000 0.452 126 L N 0.691 121.947 121.223 0.055 0.000 2.017 126 L HA -0.177 4.163 4.340 0.000 0.000 0.208 126 L C 2.589 179.435 176.870 -0.041 0.000 1.073 126 L CA 1.330 56.076 54.840 -0.157 0.000 0.745 126 L CB -0.553 41.289 42.059 -0.361 0.000 0.894 126 L HN 0.177 nan 8.230 nan 0.000 0.432 127 T N -1.279 113.278 114.554 0.004 0.000 2.684 127 T HA -0.205 4.145 4.350 0.000 0.000 0.267 127 T C 1.849 176.579 174.700 0.049 0.000 1.036 127 T CA 1.966 64.100 62.100 0.058 0.000 1.148 127 T CB -0.366 68.600 68.868 0.164 0.000 0.863 127 T HN 0.351 nan 8.240 nan 0.000 0.436 128 T N 1.395 115.997 114.554 0.079 0.000 2.720 128 T HA -0.148 4.202 4.350 0.000 0.000 0.268 128 T C 2.326 177.068 174.700 0.070 0.000 1.037 128 T CA 1.340 63.488 62.100 0.080 0.000 1.144 128 T CB -0.775 68.163 68.868 0.115 0.000 0.864 128 T HN 0.476 nan 8.240 nan 0.000 0.444 129 C N 0.939 120.296 119.300 0.095 0.000 2.413 129 C HA 0.022 4.482 4.460 0.000 0.000 0.276 129 C C 2.686 177.692 174.990 0.027 0.000 1.248 129 C CA 0.348 59.421 59.018 0.092 0.000 1.742 129 C CB -1.476 26.333 27.740 0.114 0.000 2.017 129 C HN 0.505 nan 8.230 nan 0.000 0.481 130 L N 0.598 121.811 121.223 -0.016 0.000 1.994 130 L HA -0.135 4.205 4.340 0.000 0.000 0.208 130 L C 2.652 179.394 176.870 -0.214 0.000 1.071 130 L CA 1.320 56.108 54.840 -0.088 0.000 0.745 130 L CB -0.626 41.388 42.059 -0.075 0.000 0.892 130 L HN 0.158 nan 8.230 nan 0.000 0.431 131 K N 0.110 120.422 120.400 -0.146 0.000 2.218 131 K HA -0.158 4.162 4.320 0.000 0.000 0.205 131 K C 1.457 177.948 176.600 -0.182 0.000 1.046 131 K CA 1.225 57.405 56.287 -0.178 0.000 0.933 131 K CB -0.633 31.832 32.500 -0.059 0.000 0.728 131 K HN 0.287 nan 8.250 nan 0.000 0.454 132 N N -0.385 118.272 118.700 -0.072 0.000 2.270 132 N HA 0.029 4.769 4.740 0.000 0.000 0.198 132 N C -0.623 174.977 175.510 0.150 0.000 1.117 132 N CA -0.056 53.023 53.050 0.048 0.000 0.845 132 N CB -0.056 38.479 38.487 0.080 0.000 0.980 132 N HN 0.155 nan 8.380 nan 0.000 0.486 133 Y N -0.339 119.992 120.300 0.050 0.000 3.689 133 Y HA -0.300 4.250 4.550 0.000 0.000 0.221 133 Y C -0.196 175.734 175.900 0.050 0.000 1.247 133 Y CA 0.090 58.217 58.100 0.045 0.000 1.671 133 Y CB -1.364 37.115 38.460 0.032 0.000 1.521 133 Y HN 0.014 nan 8.280 nan 0.000 0.632 134 R N 1.400 121.992 120.500 0.153 0.000 2.308 134 R HA 0.248 4.588 4.340 0.000 0.000 0.305 134 R C 0.317 176.700 176.300 0.138 0.000 1.053 134 R CA -0.833 55.349 56.100 0.136 0.000 0.957 134 R CB 1.090 31.464 30.300 0.125 0.000 1.022 134 R HN 0.222 nan 8.270 nan 0.000 0.461 135 K N 2.147 122.626 120.400 0.133 0.000 2.351 135 K HA 0.043 4.363 4.320 0.000 0.000 0.287 135 K C -0.698 176.013 176.600 0.186 0.000 1.068 135 K CA 0.451 56.836 56.287 0.162 0.000 0.998 135 K CB 0.353 32.928 32.500 0.125 0.000 0.968 135 K HN 0.378 nan 8.250 nan 0.000 0.464 136 T N 4.835 119.515 114.554 0.210 0.000 2.794 136 T HA 0.390 4.740 4.350 0.000 0.000 0.280 136 T C -1.082 173.681 174.700 0.104 0.000 0.987 136 T CA -0.689 61.496 62.100 0.142 0.000 0.993 136 T CB 1.021 69.936 68.868 0.078 0.000 0.939 136 T HN 0.407 nan 8.240 nan 0.000 0.449 137 L N 4.851 126.091 121.223 0.028 0.000 2.381 137 L HA 0.826 5.166 4.340 0.000 0.000 0.268 137 L C -1.182 175.655 176.870 -0.056 0.000 0.997 137 L CA -0.873 53.916 54.840 -0.085 0.000 0.818 137 L CB 1.428 43.423 42.059 -0.106 0.000 1.310 137 L HN 0.749 nan 8.230 nan 0.000 0.416 138 I N 1.152 121.669 120.570 -0.088 0.000 2.647 138 I HA 0.799 4.969 4.170 0.000 0.000 0.295 138 I C -1.391 174.706 176.117 -0.034 0.000 1.078 138 I CA -0.430 60.812 61.300 -0.096 0.000 1.048 138 I CB 2.087 40.090 38.000 0.005 0.000 1.239 138 I HN 0.919 nan 8.210 nan 0.000 0.421 139 H N 2.576 121.537 119.070 -0.182 0.000 3.008 139 H HA 0.839 5.395 4.556 0.000 0.000 0.354 139 H C -1.131 174.190 175.328 -0.012 0.000 1.252 139 H CA -0.139 55.868 56.048 -0.068 0.000 1.117 139 H CB 1.452 31.171 29.762 -0.072 0.000 1.857 139 H HN 0.734 nan 8.280 nan 0.000 0.547 140 S N 0.350 116.266 115.700 0.360 0.000 4.353 140 S HA 0.158 4.628 4.470 0.000 0.000 0.229 140 S C 0.593 175.380 174.600 0.312 0.000 1.098 140 S CA -0.162 58.251 58.200 0.354 0.000 1.695 140 S CB 0.068 63.470 63.200 0.338 0.000 1.097 140 S HN 0.714 nan 8.310 nan 0.000 0.745 141 Y N 1.244 121.596 120.300 0.087 0.000 2.266 141 Y HA 0.396 4.946 4.550 0.000 0.000 0.294 141 Y C 2.084 177.929 175.900 -0.093 0.000 1.127 141 Y CA 1.298 59.359 58.100 -0.065 0.000 1.140 141 Y CB -0.424 37.962 38.460 -0.125 0.000 1.071 141 Y HN 0.632 nan 8.280 nan 0.000 0.525 142 G N -1.244 107.455 108.800 -0.169 0.000 3.159 142 G HA2 0.274 4.234 3.960 0.000 0.000 0.232 142 G HA3 0.274 4.234 3.960 0.000 0.000 0.232 142 G C 0.885 175.722 174.900 -0.105 0.000 1.116 142 G CA 0.109 45.061 45.100 -0.247 0.000 0.767 142 G HN 0.807 nan 8.290 nan 0.000 0.547 143 G N -0.224 108.566 108.800 -0.017 0.000 2.295 143 G HA2 -0.150 3.810 3.960 0.000 0.000 0.287 143 G HA3 -0.150 3.810 3.960 0.000 0.000 0.287 143 G C -0.112 174.790 174.900 0.002 0.000 1.055 143 G CA 0.534 45.643 45.100 0.016 0.000 0.922 143 G HN 0.958 nan 8.290 nan 0.000 0.503 144 L N -0.210 121.020 121.223 0.010 0.000 2.490 144 L HA 0.641 4.981 4.340 0.000 0.000 0.261 144 L C 0.777 177.640 176.870 -0.011 0.000 1.232 144 L CA 0.920 55.757 54.840 -0.006 0.000 0.892 144 L CB 0.767 42.824 42.059 -0.002 0.000 1.085 144 L HN 1.181 nan 8.230 nan 0.000 0.491 145 G N 1.454 110.228 108.800 -0.044 0.000 1.937 145 G HA2 -0.171 3.789 3.960 0.000 0.000 0.075 145 G HA3 -0.171 3.789 3.960 0.000 0.000 0.075 145 G C 1.025 175.856 174.900 -0.115 0.000 2.264 145 G CA 0.045 45.100 45.100 -0.074 0.000 1.288 145 G HN 0.274 nan 8.290 nan 0.000 0.396 146 R N 0.989 121.441 120.500 -0.080 0.000 2.073 146 R HA 0.034 4.374 4.340 0.000 0.000 0.234 146 R C 2.907 179.056 176.300 -0.253 0.000 1.134 146 R CA 2.104 58.106 56.100 -0.163 0.000 0.952 146 R CB -0.448 29.827 30.300 -0.042 0.000 0.850 146 R HN 0.398 nan 8.270 nan 0.000 0.433 147 S N 0.071 115.748 115.700 -0.039 0.000 2.356 147 S HA -0.153 4.317 4.470 0.000 0.000 0.223 147 S C 2.116 176.664 174.600 -0.087 0.000 1.032 147 S CA 1.252 59.476 58.200 0.039 0.000 1.005 147 S CB -0.211 63.095 63.200 0.177 0.000 0.867 147 S HN 0.449 nan 8.310 nan 0.000 0.449 148 C N 1.216 120.458 119.300 -0.097 0.000 2.432 148 C HA 0.132 4.592 4.460 0.000 0.000 0.280 148 C C 2.482 177.361 174.990 -0.186 0.000 1.353 148 C CA 0.000 58.945 59.018 -0.123 0.000 1.766 148 C CB -1.490 26.186 27.740 -0.106 0.000 1.924 148 C HN 0.565 nan 8.230 nan 0.000 0.509 149 L N 0.722 121.805 121.223 -0.233 0.000 1.994 149 L HA -0.121 4.219 4.340 0.000 0.000 0.208 149 L C 2.575 179.254 176.870 -0.318 0.000 1.071 149 L CA 1.746 56.423 54.840 -0.271 0.000 0.745 149 L CB -0.389 41.489 42.059 -0.301 0.000 0.892 149 L HN 0.156 nan 8.230 nan 0.000 0.431 150 V N 0.326 120.004 119.914 -0.393 0.000 2.255 150 V HA -0.324 3.796 4.120 0.000 0.000 0.247 150 V C 2.820 178.736 176.094 -0.295 0.000 1.051 150 V CA 1.842 63.894 62.300 -0.414 0.000 1.018 150 V CB -1.157 30.302 31.823 -0.606 0.000 0.641 150 V HN 0.626 nan 8.190 nan 0.000 0.445 151 A N -0.252 122.436 122.820 -0.220 0.000 1.933 151 A HA -0.105 4.216 4.320 0.000 0.000 0.218 151 A C 2.358 179.840 177.584 -0.169 0.000 1.175 151 A CA 2.071 54.010 52.037 -0.164 0.000 0.628 151 A CB -0.668 18.265 19.000 -0.113 0.000 0.814 151 A HN 0.593 nan 8.150 nan 0.000 0.444 152 A N -1.412 121.292 122.820 -0.193 0.000 1.968 152 A HA -0.079 4.241 4.320 0.000 0.000 0.217 152 A C 2.234 179.674 177.584 -0.240 0.000 1.169 152 A CA 1.421 53.347 52.037 -0.184 0.000 0.638 152 A CB -1.077 17.814 19.000 -0.181 0.000 0.812 152 A HN 0.568 nan 8.150 nan 0.000 0.446 153 C N -1.312 117.766 119.300 -0.370 0.000 2.446 153 C HA -0.048 4.412 4.460 0.000 0.000 0.277 153 C C 2.524 177.328 174.990 -0.309 0.000 1.275 153 C CA 1.133 59.761 59.018 -0.649 0.000 1.727 153 C CB -1.303 25.890 27.740 -0.913 0.000 2.010 153 C HN 0.688 nan 8.230 nan 0.000 0.486 154 L N 0.531 121.635 121.223 -0.199 0.000 2.083 154 L HA -0.102 4.238 4.340 0.000 0.000 0.209 154 L C 2.253 179.144 176.870 0.034 0.000 1.083 154 L CA 1.835 56.642 54.840 -0.054 0.000 0.752 154 L CB -0.552 41.441 42.059 -0.110 0.000 0.899 154 L HN 0.311 nan 8.230 nan 0.000 0.433 155 L N -1.612 119.591 121.223 -0.034 0.000 2.056 155 L HA -0.217 4.123 4.340 0.000 0.000 0.207 155 L C 2.390 179.273 176.870 0.023 0.000 1.078 155 L CA 0.687 55.517 54.840 -0.018 0.000 0.749 155 L CB -0.617 41.412 42.059 -0.051 0.000 0.901 155 L HN 0.280 nan 8.230 nan 0.000 0.433 156 L N -1.268 119.976 121.223 0.035 0.000 2.056 156 L HA -0.234 4.106 4.340 0.000 0.000 0.207 156 L C 2.408 179.400 176.870 0.204 0.000 1.078 156 L CA 1.701 56.607 54.840 0.109 0.000 0.749 156 L CB -1.203 40.950 42.059 0.158 0.000 0.901 156 L HN 0.149 nan 8.230 nan 0.000 0.433 157 Y N -0.042 120.341 120.300 0.138 0.000 2.181 157 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 157 Y C 2.200 178.135 175.900 0.059 0.000 1.146 157 Y CA 1.550 59.740 58.100 0.149 0.000 1.164 157 Y CB -0.112 38.437 38.460 0.147 0.000 0.982 157 Y HN 0.076 nan 8.280 nan 0.000 0.515 158 L N -0.917 120.366 121.223 0.099 0.000 2.558 158 L HA 0.082 4.422 4.340 0.000 0.000 0.225 158 L C 0.721 177.566 176.870 -0.042 0.000 1.128 158 L CA 0.435 55.269 54.840 -0.009 0.000 0.868 158 L CB -0.118 41.966 42.059 0.041 0.000 1.006 158 L HN 0.031 nan 8.230 nan 0.000 0.454 159 S N -1.081 114.604 115.700 -0.024 0.000 2.536 159 S HA 0.296 4.766 4.470 0.000 0.000 0.287 159 S C -0.119 174.464 174.600 -0.028 0.000 1.101 159 S CA -0.723 57.459 58.200 -0.029 0.000 0.950 159 S CB 1.528 64.717 63.200 -0.019 0.000 1.056 159 S HN 0.060 nan 8.310 nan 0.000 0.481 160 D N 2.242 122.621 120.400 -0.035 0.000 2.367 160 D HA 0.115 4.755 4.640 0.000 0.000 0.207 160 D C 1.270 177.557 176.300 -0.021 0.000 1.034 160 D CA 0.652 54.632 54.000 -0.033 0.000 0.861 160 D CB 0.302 41.078 40.800 -0.040 0.000 0.943 160 D HN 0.628 nan 8.370 nan 0.000 0.515 161 T N -0.193 114.351 114.554 -0.018 0.000 3.015 161 T HA 0.197 4.547 4.350 0.000 0.000 0.250 161 T C 1.165 175.859 174.700 -0.010 0.000 1.057 161 T CA -0.337 61.755 62.100 -0.013 0.000 1.066 161 T CB 1.021 69.881 68.868 -0.013 0.000 0.959 161 T HN 0.080 nan 8.240 nan 0.000 0.488 162 I N 3.747 124.310 120.570 -0.011 0.000 2.474 162 I HA 0.288 4.458 4.170 0.000 0.000 0.287 162 I C 0.372 176.480 176.117 -0.014 0.000 1.048 162 I CA -0.568 60.725 61.300 -0.012 0.000 1.383 162 I CB 0.872 38.862 38.000 -0.017 0.000 1.412 162 I HN 0.230 nan 8.210 nan 0.000 0.531 163 S N 6.807 122.498 115.700 -0.014 0.000 2.632 163 S HA 0.413 4.883 4.470 0.000 0.000 0.267 163 S C -1.964 172.595 174.600 -0.067 0.000 1.276 163 S CA -1.048 57.137 58.200 -0.025 0.000 0.998 163 S CB 1.188 64.392 63.200 0.005 0.000 0.953 163 S HN 0.511 nan 8.310 nan 0.000 0.547 164 P HA -0.033 nan 4.420 nan 0.000 0.218 164 P C 1.327 178.538 177.300 -0.148 0.000 1.149 164 P CA 0.950 63.892 63.100 -0.263 0.000 0.817 164 P CB 0.088 31.375 31.700 -0.688 0.000 0.785 165 E N -0.289 119.880 120.200 -0.052 0.000 2.051 165 E HA -0.228 4.122 4.350 0.000 0.000 0.192 165 E C 2.065 178.685 176.600 0.033 0.000 0.991 165 E CA 1.147 57.589 56.400 0.068 0.000 0.799 165 E CB -0.188 29.582 29.700 0.116 0.000 0.748 165 E HN 0.341 nan 8.360 nan 0.000 0.449 166 Q N -0.309 119.497 119.800 0.010 0.000 2.124 166 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 166 Q C 2.085 178.077 176.000 -0.014 0.000 0.977 166 Q CA 1.214 57.019 55.803 0.002 0.000 0.850 166 Q CB -0.074 28.662 28.738 -0.002 0.000 0.901 166 Q HN 0.221 nan 8.270 nan 0.000 0.429 167 A N 0.776 123.575 122.820 -0.034 0.000 1.930 167 A HA -0.147 4.173 4.320 0.000 0.000 0.217 167 A C 2.013 179.566 177.584 -0.052 0.000 1.175 167 A CA 0.987 52.993 52.037 -0.052 0.000 0.627 167 A CB -0.504 18.450 19.000 -0.076 0.000 0.815 167 A HN 0.286 nan 8.150 nan 0.000 0.443 168 I N -0.016 120.529 120.570 -0.042 0.000 2.226 168 I HA -0.242 3.928 4.170 0.000 0.000 0.245 168 I C 1.843 177.957 176.117 -0.005 0.000 1.100 168 I CA 1.516 62.797 61.300 -0.033 0.000 1.374 168 I CB -0.444 37.566 38.000 0.018 0.000 1.057 168 I HN 0.237 nan 8.210 nan 0.000 0.413 169 D N 0.111 120.519 120.400 0.014 0.000 2.123 169 D HA -0.197 4.443 4.640 0.000 0.000 0.196 169 D C 2.295 178.600 176.300 0.007 0.000 0.992 169 D CA 1.403 55.416 54.000 0.021 0.000 0.833 169 D CB -0.339 40.476 40.800 0.025 0.000 0.954 169 D HN 0.110 nan 8.370 nan 0.000 0.455 170 S N -0.473 115.223 115.700 -0.006 0.000 2.370 170 S HA -0.095 4.375 4.470 0.000 0.000 0.226 170 S C 1.754 176.346 174.600 -0.013 0.000 1.033 170 S CA 0.615 58.808 58.200 -0.011 0.000 1.011 170 S CB -0.127 63.057 63.200 -0.027 0.000 0.852 170 S HN 0.110 nan 8.310 nan 0.000 0.457 171 L N 1.180 122.387 121.223 -0.027 0.000 2.217 171 L HA 0.136 4.476 4.340 0.000 0.000 0.211 171 L C 2.456 179.318 176.870 -0.014 0.000 1.107 171 L CA 1.289 56.111 54.840 -0.030 0.000 0.783 171 L CB -1.124 40.899 42.059 -0.060 0.000 0.919 171 L HN 0.350 nan 8.230 nan 0.000 0.442 172 R N -0.241 120.257 120.500 -0.004 0.000 2.092 172 R HA -0.136 4.204 4.340 0.000 0.000 0.231 172 R C 1.703 178.014 176.300 0.018 0.000 1.119 172 R CA 1.082 57.189 56.100 0.011 0.000 0.970 172 R CB -0.072 30.244 30.300 0.026 0.000 0.864 172 R HN 0.295 nan 8.270 nan 0.000 0.440 173 D N 0.664 121.076 120.400 0.019 0.000 2.178 173 D HA -0.153 4.487 4.640 0.000 0.000 0.201 173 D C 1.734 178.055 176.300 0.035 0.000 0.980 173 D CA 0.826 54.843 54.000 0.028 0.000 0.842 173 D CB 0.066 40.883 40.800 0.028 0.000 0.948 173 D HN 0.141 nan 8.370 nan 0.000 0.472 174 L N -0.120 121.121 121.223 0.029 0.000 2.145 174 L HA 0.033 4.373 4.340 0.000 0.000 0.201 174 L C 1.345 178.234 176.870 0.031 0.000 1.075 174 L CA 0.955 55.818 54.840 0.038 0.000 0.773 174 L CB 0.207 42.282 42.059 0.027 0.000 0.936 174 L HN -0.068 nan 8.230 nan 0.000 0.451 175 R N -0.327 120.181 120.500 0.015 0.000 2.508 175 R HA 0.335 4.675 4.340 0.000 0.000 0.300 175 R C 0.276 176.583 176.300 0.011 0.000 0.970 175 R CA 0.622 56.728 56.100 0.010 0.000 1.102 175 R CB 0.888 31.185 30.300 -0.005 0.000 1.246 175 R HN 0.377 nan 8.270 nan 0.000 0.539 176 G N 0.461 109.270 108.800 0.016 0.000 2.603 176 G HA2 -0.273 3.687 3.960 0.000 0.000 0.686 176 G HA3 -0.273 3.687 3.960 0.000 0.000 0.686 176 G C 0.485 175.400 174.900 0.024 0.000 1.286 176 G CA -0.176 44.935 45.100 0.019 0.000 0.871 176 G HN 0.059 nan 8.290 nan 0.000 0.568 177 S N -1.143 114.576 115.700 0.032 0.000 2.469 177 S HA 0.162 4.632 4.470 0.000 0.000 0.238 177 S C 2.064 176.698 174.600 0.056 0.000 0.998 177 S CA 1.797 60.025 58.200 0.046 0.000 0.957 177 S CB 0.094 63.321 63.200 0.045 0.000 0.764 177 S HN 2.129 nan 8.310 nan 0.000 0.514 178 G N 0.134 108.958 108.800 0.040 0.000 3.284 178 G HA2 0.520 4.480 3.960 0.000 0.000 0.236 178 G HA3 0.520 4.480 3.960 0.000 0.000 0.236 178 G C 1.209 176.115 174.900 0.010 0.000 1.158 178 G CA 0.188 45.312 45.100 0.040 0.000 0.774 178 G HN 0.593 nan 8.290 nan 0.000 0.545 179 A N 0.768 123.586 122.820 -0.004 0.000 1.903 179 A HA -0.048 4.272 4.320 0.000 0.000 0.219 179 A C 1.087 178.617 177.584 -0.090 0.000 1.191 179 A CA 0.893 52.906 52.037 -0.040 0.000 0.638 179 A CB -0.199 18.775 19.000 -0.042 0.000 0.823 179 A HN 0.265 nan 8.150 nan 0.000 0.451 180 I N -0.391 120.092 120.570 -0.144 0.000 2.359 180 I HA 0.208 4.378 4.170 0.000 0.000 0.294 180 I C 1.116 177.152 176.117 -0.135 0.000 0.987 180 I CA -0.098 61.032 61.300 -0.283 0.000 1.225 180 I CB 1.081 38.639 38.000 -0.737 0.000 1.366 180 I HN 0.517 nan 8.210 nan 0.000 0.466 181 Q N 3.911 123.662 119.800 -0.083 0.000 2.084 181 Q HA 0.018 4.358 4.340 0.000 0.000 0.194 181 Q C 0.205 176.265 176.000 0.099 0.000 0.969 181 Q CA 1.001 56.817 55.803 0.023 0.000 0.829 181 Q CB 0.547 29.295 28.738 0.016 0.000 0.904 181 Q HN 0.825 nan 8.270 nan 0.000 0.464 182 T N -2.371 112.234 114.554 0.085 0.000 2.950 182 T HA 0.394 4.744 4.350 0.000 0.000 0.288 182 T C 1.235 176.102 174.700 0.278 0.000 1.035 182 T CA -0.685 61.504 62.100 0.149 0.000 1.028 182 T CB 0.938 69.855 68.868 0.081 0.000 1.109 182 T HN 0.190 nan 8.240 nan 0.000 0.514 183 I N 0.276 120.986 120.570 0.233 0.000 2.454 183 I HA -0.136 4.034 4.170 0.000 0.000 0.254 183 I C 2.726 178.970 176.117 0.213 0.000 1.156 183 I CA 1.210 62.650 61.300 0.233 0.000 1.433 183 I CB -0.331 37.724 38.000 0.091 0.000 1.082 183 I HN 0.727 nan 8.210 nan 0.000 0.432 184 K N 0.538 121.023 120.400 0.141 0.000 2.057 184 K HA -0.205 4.115 4.320 0.000 0.000 0.207 184 K C 2.182 178.855 176.600 0.121 0.000 1.049 184 K CA 1.441 57.795 56.287 0.112 0.000 0.931 184 K CB -0.030 32.506 32.500 0.061 0.000 0.714 184 K HN 0.405 nan 8.250 nan 0.000 0.440 185 Q N -0.902 118.941 119.800 0.071 0.000 2.119 185 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 185 Q C 1.818 177.848 176.000 0.050 0.000 0.972 185 Q CA 1.446 57.245 55.803 -0.006 0.000 0.847 185 Q CB -0.097 28.564 28.738 -0.129 0.000 0.903 185 Q HN 0.371 nan 8.270 nan 0.000 0.433 186 Y N 1.082 121.428 120.300 0.078 0.000 2.181 186 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 186 Y C 1.946 177.943 175.900 0.161 0.000 1.146 186 Y CA 1.394 59.559 58.100 0.109 0.000 1.164 186 Y CB -0.211 38.304 38.460 0.090 0.000 0.982 186 Y HN 0.205 nan 8.280 nan 0.000 0.515 187 N N -1.183 117.700 118.700 0.304 0.000 2.069 187 N HA -0.279 4.461 4.740 0.000 0.000 0.191 187 N C 1.652 177.304 175.510 0.237 0.000 1.031 187 N CA 1.234 54.424 53.050 0.232 0.000 0.852 187 N CB -0.399 38.194 38.487 0.176 0.000 1.018 187 N HN 0.269 nan 8.380 nan 0.000 0.423 188 Y N 1.632 121.989 120.300 0.095 0.000 2.097 188 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 188 Y C 2.086 178.045 175.900 0.097 0.000 1.152 188 Y CA 1.255 59.402 58.100 0.078 0.000 1.136 188 Y CB -0.323 38.149 38.460 0.020 0.000 0.975 188 Y HN 0.020 nan 8.280 nan 0.000 0.498 189 L N -0.134 121.199 121.223 0.184 0.000 2.042 189 L HA -0.235 4.105 4.340 0.000 0.000 0.210 189 L C 0.475 177.336 176.870 -0.014 0.000 1.076 189 L CA 1.669 56.528 54.840 0.031 0.000 0.749 189 L CB -1.856 40.179 42.059 -0.041 0.000 0.893 189 L HN 0.264 nan 8.230 nan 0.000 0.432 190 H N 0.166 119.286 119.070 0.082 0.000 2.864 190 H HA 0.186 4.742 4.556 0.000 0.000 0.281 190 H C 0.926 176.270 175.328 0.026 0.000 1.093 190 H CA 0.619 56.703 56.048 0.060 0.000 1.453 190 H CB 0.241 30.042 29.762 0.066 0.000 1.462 190 H HN 0.256 nan 8.280 nan 0.000 0.480 191 E N 2.227 122.472 120.200 0.074 0.000 4.342 191 E HA -0.291 4.059 4.350 0.000 0.000 0.384 191 E C 0.053 176.595 176.600 -0.097 0.000 0.603 191 E CA 0.551 56.948 56.400 -0.006 0.000 1.479 191 E CB -2.053 27.647 29.700 0.000 0.000 1.846 191 E HN 0.572 nan 8.360 nan 0.000 0.361 192 F N 1.962 121.762 119.950 -0.250 0.000 2.269 192 F HA 0.098 4.625 4.527 0.000 0.000 0.301 192 F C 2.260 177.926 175.800 -0.223 0.000 1.082 192 F CA 1.848 59.624 58.000 -0.372 0.000 1.360 192 F CB -0.027 38.763 39.000 -0.350 0.000 1.041 192 F HN -0.019 nan 8.300 nan 0.000 0.512 193 R N 0.290 120.611 120.500 -0.298 0.000 2.115 193 R HA -0.112 4.228 4.340 0.000 0.000 0.226 193 R C 1.756 177.858 176.300 -0.331 0.000 1.100 193 R CA 1.477 57.363 56.100 -0.358 0.000 0.980 193 R CB -0.352 29.870 30.300 -0.130 0.000 0.875 193 R HN 0.352 nan 8.270 nan 0.000 0.445 194 D N 0.394 120.652 120.400 -0.237 0.000 2.137 194 D HA -0.088 4.552 4.640 0.000 0.000 0.202 194 D C 1.646 177.801 176.300 -0.242 0.000 0.970 194 D CA 1.144 55.029 54.000 -0.192 0.000 0.837 194 D CB 0.045 40.775 40.800 -0.116 0.000 0.981 194 D HN 0.082 nan 8.370 nan 0.000 0.475 195 K N 0.746 120.980 120.400 -0.278 0.000 2.063 195 K HA -0.080 4.240 4.320 0.000 0.000 0.208 195 K C 2.013 178.399 176.600 -0.358 0.000 1.048 195 K CA 0.419 56.544 56.287 -0.270 0.000 0.928 195 K CB -0.115 32.218 32.500 -0.278 0.000 0.713 195 K HN 0.048 nan 8.250 nan 0.000 0.442 196 L N 0.927 121.820 121.223 -0.549 0.000 2.046 196 L HA -0.093 4.247 4.340 0.000 0.000 0.208 196 L C 2.122 178.572 176.870 -0.701 0.000 1.077 196 L CA 2.007 56.470 54.840 -0.629 0.000 0.747 196 L CB -1.147 40.410 42.059 -0.837 0.000 0.896 196 L HN 0.186 nan 8.230 nan 0.000 0.432 197 A N 0.358 122.882 122.820 -0.494 0.000 1.978 197 A HA -0.042 4.278 4.320 0.000 0.000 0.220 197 A C 1.611 179.007 177.584 -0.313 0.000 1.170 197 A CA 0.995 52.804 52.037 -0.381 0.000 0.636 197 A CB -0.914 17.960 19.000 -0.211 0.000 0.810 197 A HN 0.543 nan 8.150 nan 0.000 0.448 198 A N 0.627 123.291 122.820 -0.259 0.000 2.898 198 A HA 0.253 4.573 4.320 0.000 0.000 0.288 198 A C -0.206 177.322 177.584 -0.094 0.000 1.771 198 A CA 0.129 52.086 52.037 -0.134 0.000 1.383 198 A CB -1.186 17.749 19.000 -0.109 0.000 1.028 198 A HN 0.640 nan 8.150 nan 0.000 0.595 199 H N 2.428 121.472 119.070 -0.042 0.000 2.685 199 H HA 0.389 4.945 4.556 0.000 0.000 0.307 199 H C -0.212 175.104 175.328 -0.020 0.000 1.017 199 H CA -1.122 54.909 56.048 -0.029 0.000 1.237 199 H CB 0.904 30.648 29.762 -0.030 0.000 1.409 199 H HN 0.435 nan 8.280 nan 0.000 0.488 200 L N 0.000 121.290 121.223 0.111 0.000 2.949 200 L HA 0.000 4.340 4.340 0.000 0.000 0.249 200 L CA 0.000 54.870 54.840 0.050 0.000 0.813 200 L CB 0.000 42.081 42.059 0.036 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502