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 3b9c_1_D DATA FIRST_RESID 3 DATA SEQUENCE PFCGHIKGGM RPGKKVLVMG IVDLNPESFA ISLTCGDSED PPADVAIELK DATA SEQUENCE AVFTDRQLLR NSCISGERGE EQSAIPYFPF IPDQPFRVEI LCEYPRFRVF DATA SEQUENCE VDGHQLFDFY HRIQTLSAID TIKINGDLQI TKLG 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.376 177.300 0.127 0.000 1.155 3 P CA 0.000 63.153 63.100 0.089 0.000 0.800 3 P CB 0.000 31.729 31.700 0.049 0.000 0.726 4 F N 1.946 121.903 119.950 0.012 0.000 2.421 4 F HA 0.648 5.175 4.527 -0.000 0.000 0.337 4 F C -0.821 174.987 175.800 0.014 0.000 1.105 4 F CA -0.292 57.714 58.000 0.010 0.000 1.049 4 F CB 0.965 39.968 39.000 0.005 0.000 1.139 4 F HN 0.467 nan 8.300 nan 0.000 0.479 5 C N 4.634 123.383 119.300 -0.920 0.000 2.340 5 C HA 0.793 5.253 4.460 -0.000 0.000 0.323 5 C C 0.386 174.727 174.990 -1.081 0.000 1.260 5 C CA -0.758 57.824 59.018 -0.726 0.000 1.464 5 C CB 0.428 27.974 27.740 -0.324 0.000 2.156 5 C HN 1.067 nan 8.230 nan 0.000 0.476 6 G N 1.510 109.922 108.800 -0.648 0.000 2.470 6 G HA2 0.448 4.407 3.960 -0.000 0.000 0.320 6 G HA3 0.448 4.407 3.960 -0.000 0.000 0.320 6 G C -0.931 173.953 174.900 -0.025 0.000 1.245 6 G CA -0.096 44.864 45.100 -0.232 0.000 0.935 6 G HN 0.872 nan 8.290 nan 0.000 0.476 7 H N 2.076 121.111 119.070 -0.059 0.000 2.732 7 H HA 0.224 4.780 4.556 -0.000 0.000 0.351 7 H C -0.358 174.978 175.328 0.014 0.000 1.090 7 H CA 0.326 56.360 56.048 -0.023 0.000 1.431 7 H CB 1.092 30.840 29.762 -0.022 0.000 1.447 7 H HN 0.223 nan 8.280 nan 0.000 0.582 8 I N 4.396 124.639 120.570 -0.545 0.000 2.388 8 I HA 0.116 4.286 4.170 -0.000 0.000 0.281 8 I C 0.477 176.346 176.117 -0.413 0.000 1.046 8 I CA -0.644 60.470 61.300 -0.310 0.000 1.187 8 I CB 1.009 38.904 38.000 -0.175 0.000 1.351 8 I HN 0.535 nan 8.210 nan 0.000 0.472 9 K N 4.522 124.848 120.400 -0.122 0.000 2.430 9 K HA 0.390 4.710 4.320 -0.000 0.000 0.280 9 K C 1.194 177.801 176.600 0.012 0.000 1.063 9 K CA 0.558 56.876 56.287 0.052 0.000 1.071 9 K CB -0.451 32.121 32.500 0.119 0.000 0.899 9 K HN 1.095 nan 8.250 nan 0.000 0.473 10 G N 1.050 109.870 108.800 0.034 0.000 2.195 10 G HA2 0.166 4.126 3.960 -0.000 0.000 0.246 10 G HA3 0.166 4.126 3.960 -0.000 0.000 0.246 10 G C 1.435 176.334 174.900 -0.000 0.000 0.984 10 G CA 0.801 45.917 45.100 0.026 0.000 0.633 10 G HN 2.587 nan 8.290 nan 0.000 0.525 11 G N -0.211 108.560 108.800 -0.048 0.000 2.598 11 G HA2 0.046 4.006 3.960 -0.000 0.000 0.244 11 G HA3 0.046 4.006 3.960 -0.000 0.000 0.244 11 G C 0.060 174.962 174.900 0.003 0.000 1.302 11 G CA 0.396 45.474 45.100 -0.037 0.000 0.903 11 G HN 1.069 nan 8.290 nan 0.000 0.575 12 M N 1.063 120.681 119.600 0.031 0.000 2.314 12 M HA 0.596 5.076 4.480 -0.000 0.000 0.342 12 M C 0.782 177.099 176.300 0.027 0.000 1.171 12 M CA -0.145 55.193 55.300 0.064 0.000 1.098 12 M CB 1.359 34.044 32.600 0.143 0.000 1.559 12 M HN 0.879 nan 8.290 nan 0.000 0.459 13 R N 1.046 121.569 120.500 0.037 0.000 2.739 13 R HA 0.735 5.075 4.340 -0.000 0.000 0.271 13 R C -3.106 173.219 176.300 0.043 0.000 1.010 13 R CA -1.898 54.218 56.100 0.026 0.000 0.897 13 R CB 0.253 30.572 30.300 0.031 0.000 1.236 13 R HN 0.232 nan 8.270 nan 0.000 0.466 14 P HA 0.043 nan 4.420 nan 0.000 0.262 14 P C 0.537 177.877 177.300 0.066 0.000 1.182 14 P CA 1.645 64.792 63.100 0.080 0.000 0.761 14 P CB 0.768 32.542 31.700 0.124 0.000 0.795 15 G N 1.992 110.833 108.800 0.068 0.000 2.234 15 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 15 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 15 G C 0.268 175.201 174.900 0.055 0.000 0.997 15 G CA -0.092 45.040 45.100 0.054 0.000 0.623 15 G HN 0.640 nan 8.290 nan 0.000 0.514 16 K N 1.126 121.567 120.400 0.068 0.000 2.276 16 K HA 0.521 4.841 4.320 -0.000 0.000 0.283 16 K C 0.057 176.712 176.600 0.092 0.000 1.044 16 K CA -0.293 56.036 56.287 0.069 0.000 0.944 16 K CB 0.435 32.977 32.500 0.070 0.000 1.012 16 K HN 0.175 nan 8.250 nan 0.000 0.472 17 K N 3.348 123.788 120.400 0.066 0.000 2.244 17 K HA 0.312 4.632 4.320 -0.000 0.000 0.260 17 K C -1.407 175.227 176.600 0.058 0.000 0.951 17 K CA -0.826 55.499 56.287 0.064 0.000 0.826 17 K CB 1.581 34.092 32.500 0.019 0.000 1.108 17 K HN 0.319 nan 8.250 nan 0.000 0.433 18 V N 5.467 125.423 119.914 0.070 0.000 2.398 18 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 18 V C -0.636 175.490 176.094 0.053 0.000 1.026 18 V CA -0.957 61.376 62.300 0.054 0.000 0.868 18 V CB 1.274 33.126 31.823 0.049 0.000 0.982 18 V HN 0.619 nan 8.190 nan 0.000 0.443 19 L N 6.765 128.012 121.223 0.040 0.000 2.322 19 L HA 0.795 5.135 4.340 -0.000 0.000 0.281 19 L C -0.722 176.170 176.870 0.037 0.000 1.014 19 L CA 0.053 54.914 54.840 0.036 0.000 0.815 19 L CB 1.797 43.861 42.059 0.008 0.000 1.247 19 L HN 0.433 nan 8.230 nan 0.000 0.421 20 V N 6.445 126.397 119.914 0.063 0.000 2.488 20 V HA 0.466 4.586 4.120 -0.000 0.000 0.293 20 V C -0.173 175.929 176.094 0.013 0.000 1.027 20 V CA -0.412 61.922 62.300 0.057 0.000 0.862 20 V CB 1.391 33.304 31.823 0.150 0.000 1.008 20 V HN 0.819 nan 8.190 nan 0.000 0.428 21 M N 3.294 122.791 119.600 -0.171 0.000 2.508 21 M HA 0.911 5.391 4.480 -0.000 0.000 0.327 21 M C 0.501 176.393 176.300 -0.680 0.000 1.160 21 M CA -0.281 54.766 55.300 -0.422 0.000 0.980 21 M CB 2.325 34.766 32.600 -0.265 0.000 1.693 21 M HN 0.768 nan 8.290 nan 0.000 0.452 22 G N 1.468 109.532 108.800 -1.227 0.000 2.548 22 G HA2 0.716 4.676 3.960 -0.000 0.000 0.301 22 G HA3 0.716 4.676 3.960 -0.000 0.000 0.301 22 G C -2.014 172.442 174.900 -0.739 0.000 1.349 22 G CA -0.740 43.792 45.100 -0.945 0.000 0.792 22 G HN 0.636 nan 8.290 nan 0.000 0.481 23 I N 0.661 121.054 120.570 -0.295 0.000 2.466 23 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 23 I C 0.078 176.232 176.117 0.061 0.000 1.026 23 I CA -1.019 60.243 61.300 -0.064 0.000 1.078 23 I CB 2.164 40.125 38.000 -0.066 0.000 1.249 23 I HN 0.207 nan 8.210 nan 0.000 0.429 24 V N 5.012 125.042 119.914 0.194 0.000 2.740 24 V HA -0.006 4.114 4.120 -0.000 0.000 0.303 24 V C 0.259 176.361 176.094 0.013 0.000 1.054 24 V CA -0.128 62.244 62.300 0.121 0.000 1.106 24 V CB 0.339 32.303 31.823 0.235 0.000 0.957 24 V HN 0.609 nan 8.190 nan 0.000 0.486 25 D N 2.047 122.416 120.400 -0.052 0.000 2.378 25 D HA 0.046 4.686 4.640 -0.000 0.000 0.238 25 D C 0.900 177.153 176.300 -0.078 0.000 1.180 25 D CA -0.270 53.692 54.000 -0.063 0.000 0.895 25 D CB 0.698 41.456 40.800 -0.069 0.000 1.192 25 D HN 0.384 nan 8.370 nan 0.000 0.438 26 L N 1.449 122.643 121.223 -0.049 0.000 2.046 26 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 26 L C 0.542 177.379 176.870 -0.056 0.000 1.077 26 L CA 1.640 56.458 54.840 -0.036 0.000 0.747 26 L CB -0.087 41.961 42.059 -0.018 0.000 0.896 26 L HN 0.312 nan 8.230 nan 0.000 0.432 27 N N 0.756 119.413 118.700 -0.072 0.000 2.886 27 N HA 0.305 5.045 4.740 -0.000 0.000 0.285 27 N C -2.489 172.948 175.510 -0.121 0.000 1.706 27 N CA -0.865 52.140 53.050 -0.075 0.000 0.904 27 N CB 0.460 38.924 38.487 -0.037 0.000 1.224 27 N HN 0.268 nan 8.380 nan 0.000 0.488 28 P HA 0.196 nan 4.420 nan 0.000 0.284 28 P C 0.504 177.698 177.300 -0.178 0.000 1.253 28 P CA -0.147 62.752 63.100 -0.335 0.000 0.800 28 P CB 2.219 33.404 31.700 -0.858 0.000 0.961 29 E N 1.949 122.131 120.200 -0.030 0.000 2.132 29 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 29 E C -0.064 176.655 176.600 0.198 0.000 0.951 29 E CA 0.280 56.726 56.400 0.077 0.000 0.843 29 E CB 0.347 30.073 29.700 0.043 0.000 0.807 29 E HN 0.562 nan 8.360 nan 0.000 0.467 30 S N -0.958 114.852 115.700 0.184 0.000 2.578 30 S HA 0.494 4.964 4.470 -0.000 0.000 0.272 30 S C -0.903 173.817 174.600 0.200 0.000 1.145 30 S CA -0.947 57.362 58.200 0.182 0.000 0.835 30 S CB 0.828 64.064 63.200 0.062 0.000 1.104 30 S HN 0.307 nan 8.310 nan 0.000 0.458 31 F N -0.805 119.208 119.950 0.104 0.000 2.664 31 F HA 1.030 5.557 4.527 -0.000 0.000 0.317 31 F C -0.606 175.180 175.800 -0.023 0.000 1.108 31 F CA -1.003 57.002 58.000 0.009 0.000 0.957 31 F CB 1.186 40.160 39.000 -0.044 0.000 1.365 31 F HN 1.005 nan 8.300 nan 0.000 0.475 32 A N 1.609 124.593 122.820 0.274 0.000 2.475 32 A HA 0.862 5.181 4.320 -0.000 0.000 0.301 32 A C -1.564 176.131 177.584 0.186 0.000 1.059 32 A CA -0.812 51.317 52.037 0.153 0.000 0.710 32 A CB 1.454 20.492 19.000 0.064 0.000 1.288 32 A HN 0.793 nan 8.150 nan 0.000 0.408 33 I N 1.598 122.248 120.570 0.133 0.000 2.468 33 I HA 0.401 4.570 4.170 -0.000 0.000 0.285 33 I C -0.296 175.836 176.117 0.024 0.000 1.039 33 I CA -0.074 61.288 61.300 0.103 0.000 1.074 33 I CB 2.235 40.315 38.000 0.133 0.000 1.228 33 I HN 0.535 nan 8.210 nan 0.000 0.436 34 S N 6.532 122.236 115.700 0.007 0.000 2.536 34 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 34 S C -0.577 173.984 174.600 -0.064 0.000 1.083 34 S CA -0.736 57.433 58.200 -0.051 0.000 0.995 34 S CB 2.050 65.229 63.200 -0.035 0.000 1.058 34 S HN 0.347 nan 8.310 nan 0.000 0.488 35 L N 2.671 123.818 121.223 -0.127 0.000 2.296 35 L HA 0.668 5.008 4.340 -0.000 0.000 0.286 35 L C 0.328 177.167 176.870 -0.051 0.000 1.023 35 L CA -0.452 54.325 54.840 -0.105 0.000 0.812 35 L CB 1.567 43.509 42.059 -0.195 0.000 1.223 35 L HN 0.808 nan 8.230 nan 0.000 0.421 36 T N -1.412 113.131 114.554 -0.019 0.000 2.901 36 T HA 0.450 4.800 4.350 -0.000 0.000 0.293 36 T C -0.565 174.142 174.700 0.013 0.000 1.084 36 T CA -0.690 61.411 62.100 0.002 0.000 1.008 36 T CB 1.678 70.545 68.868 -0.002 0.000 1.170 36 T HN 0.489 nan 8.240 nan 0.000 0.509 37 C N 2.411 121.725 119.300 0.024 0.000 2.168 37 C HA 0.853 5.313 4.460 -0.000 0.000 0.333 37 C C 1.403 176.409 174.990 0.027 0.000 1.106 37 C CA 0.454 59.489 59.018 0.028 0.000 1.574 37 C CB -1.298 26.462 27.740 0.033 0.000 2.055 37 C HN 1.476 nan 8.230 nan 0.000 0.473 38 G N 4.377 113.198 108.800 0.033 0.000 2.814 38 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.677 38 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.677 38 G C -0.058 174.854 174.900 0.021 0.000 1.429 38 G CA 0.157 45.281 45.100 0.040 0.000 0.868 38 G HN 0.760 nan 8.290 nan 0.000 0.553 39 D N -0.958 119.451 120.400 0.014 0.000 2.402 39 D HA 0.323 4.963 4.640 -0.000 0.000 0.216 39 D C 1.073 177.364 176.300 -0.014 0.000 1.128 39 D CA 0.569 54.563 54.000 -0.011 0.000 0.833 39 D CB 0.301 41.083 40.800 -0.030 0.000 0.971 39 D HN 0.658 nan 8.370 nan 0.000 0.503 40 S N 0.053 115.751 115.700 -0.004 0.000 2.552 40 S HA -0.019 4.451 4.470 -0.000 0.000 0.289 40 S C 0.945 175.543 174.600 -0.004 0.000 1.304 40 S CA 0.034 58.232 58.200 -0.003 0.000 1.063 40 S CB 0.711 63.913 63.200 0.002 0.000 0.848 40 S HN 0.159 nan 8.310 nan 0.000 0.499 41 E N 2.080 122.278 120.200 -0.004 0.000 2.421 41 E HA 0.156 4.506 4.350 -0.000 0.000 0.209 41 E C -0.646 175.955 176.600 0.001 0.000 0.871 41 E CA 0.228 56.627 56.400 -0.002 0.000 1.064 41 E CB 0.363 30.061 29.700 -0.004 0.000 1.075 41 E HN 0.596 nan 8.360 nan 0.000 0.513 42 D N 2.168 122.568 120.400 0.001 0.000 2.408 42 D HA 0.247 4.887 4.640 -0.000 0.000 0.261 42 D C -2.171 174.130 176.300 0.003 0.000 1.190 42 D CA -1.178 52.823 54.000 0.002 0.000 0.910 42 D CB 1.674 42.475 40.800 0.001 0.000 1.097 42 D HN -0.012 nan 8.370 nan 0.000 0.522 43 P HA 0.478 nan 4.420 nan 0.000 0.280 43 P C -2.849 174.455 177.300 0.006 0.000 1.272 43 P CA -1.692 61.411 63.100 0.006 0.000 0.819 43 P CB 0.504 32.208 31.700 0.007 0.000 1.122 44 P HA 0.108 nan 4.420 nan 0.000 0.271 44 P C -0.114 177.192 177.300 0.009 0.000 1.220 44 P CA 0.039 63.143 63.100 0.007 0.000 0.768 44 P CB 0.266 31.971 31.700 0.008 0.000 0.848 45 A N 4.021 126.846 122.820 0.008 0.000 2.536 45 A HA -0.008 4.312 4.320 -0.000 0.000 0.234 45 A C 0.356 177.950 177.584 0.017 0.000 1.076 45 A CA 0.134 52.178 52.037 0.012 0.000 0.769 45 A CB -0.468 18.538 19.000 0.010 0.000 1.020 45 A HN 0.508 nan 8.150 nan 0.000 0.508 46 D N 0.262 120.676 120.400 0.023 0.000 2.458 46 D HA 0.294 4.934 4.640 -0.000 0.000 0.243 46 D C -0.318 176.003 176.300 0.034 0.000 1.146 46 D CA 0.483 54.502 54.000 0.032 0.000 0.877 46 D CB 0.758 41.582 40.800 0.039 0.000 1.176 46 D HN 0.143 nan 8.370 nan 0.000 0.461 47 V N 2.924 122.861 119.914 0.038 0.000 2.333 47 V HA 0.306 4.425 4.120 -0.000 0.000 0.274 47 V C 1.216 177.347 176.094 0.062 0.000 1.028 47 V CA -0.434 61.883 62.300 0.028 0.000 0.851 47 V CB 1.145 32.972 31.823 0.007 0.000 1.000 47 V HN 0.695 nan 8.190 nan 0.000 0.456 48 A N 5.344 128.209 122.820 0.076 0.000 1.872 48 A HA 0.211 4.531 4.320 -0.000 0.000 0.214 48 A C 0.838 178.504 177.584 0.136 0.000 1.187 48 A CA 1.269 53.418 52.037 0.186 0.000 0.614 48 A CB 0.098 19.260 19.000 0.270 0.000 0.826 48 A HN 0.696 nan 8.150 nan 0.000 0.442 49 I N -0.833 119.657 120.570 -0.132 0.000 2.610 49 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 49 I C -1.534 174.393 176.117 -0.318 0.000 1.163 49 I CA -0.554 60.470 61.300 -0.459 0.000 1.044 49 I CB 1.910 39.480 38.000 -0.718 0.000 1.251 49 I HN 0.279 nan 8.210 nan 0.000 0.424 50 E N 7.553 127.577 120.200 -0.293 0.000 2.158 50 E HA 0.368 4.718 4.350 -0.000 0.000 0.271 50 E C -1.953 174.538 176.600 -0.183 0.000 0.911 50 E CA -0.861 55.437 56.400 -0.171 0.000 0.767 50 E CB 2.032 31.672 29.700 -0.100 0.000 1.120 50 E HN 0.567 nan 8.360 nan 0.000 0.405 51 L N 4.987 126.149 121.223 -0.103 0.000 2.287 51 L HA 0.435 4.775 4.340 -0.000 0.000 0.287 51 L C -1.104 175.731 176.870 -0.059 0.000 1.022 51 L CA -0.225 54.578 54.840 -0.063 0.000 0.814 51 L CB 1.108 43.213 42.059 0.076 0.000 1.217 51 L HN 0.477 nan 8.230 nan 0.000 0.420 52 K N 4.854 125.189 120.400 -0.109 0.000 2.394 52 K HA 0.780 5.100 4.320 -0.000 0.000 0.260 52 K C -1.133 175.342 176.600 -0.207 0.000 0.967 52 K CA -0.556 55.650 56.287 -0.135 0.000 0.855 52 K CB 1.376 33.820 32.500 -0.094 0.000 1.101 52 K HN 0.801 nan 8.250 nan 0.000 0.433 53 A N 3.990 126.564 122.820 -0.411 0.000 2.276 53 A HA 0.433 4.753 4.320 -0.000 0.000 0.300 53 A C -0.696 176.681 177.584 -0.345 0.000 1.235 53 A CA -0.597 51.161 52.037 -0.465 0.000 0.867 53 A CB 0.690 19.037 19.000 -1.089 0.000 1.137 53 A HN 0.459 nan 8.150 nan 0.000 0.527 54 V N 3.706 123.485 119.914 -0.224 0.000 2.384 54 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 54 V C 0.253 176.145 176.094 -0.338 0.000 1.020 54 V CA -0.087 62.111 62.300 -0.171 0.000 0.850 54 V CB 0.829 32.570 31.823 -0.137 0.000 0.987 54 V HN 0.915 nan 8.190 nan 0.000 0.436 55 F N 1.746 121.604 119.950 -0.154 0.000 2.335 55 F HA -0.056 4.471 4.527 -0.000 0.000 0.296 55 F C 2.522 178.186 175.800 -0.228 0.000 1.091 55 F CA 1.598 59.486 58.000 -0.187 0.000 1.399 55 F CB -0.165 38.838 39.000 0.005 0.000 1.067 55 F HN 0.595 nan 8.300 nan 0.000 0.520 56 T N -0.161 114.389 114.554 -0.007 0.000 2.708 56 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 56 T C 1.293 175.927 174.700 -0.111 0.000 1.037 56 T CA 2.042 64.120 62.100 -0.036 0.000 1.146 56 T CB -0.345 68.513 68.868 -0.017 0.000 0.865 56 T HN 0.337 nan 8.240 nan 0.000 0.435 57 D N -0.663 119.634 120.400 -0.171 0.000 2.440 57 D HA 0.144 4.783 4.640 -0.000 0.000 0.216 57 D C 0.209 176.318 176.300 -0.319 0.000 1.150 57 D CA -0.350 53.535 54.000 -0.191 0.000 0.832 57 D CB -0.571 40.152 40.800 -0.128 0.000 0.992 57 D HN 0.425 nan 8.370 nan 0.000 0.502 58 R N 0.121 120.263 120.500 -0.596 0.000 3.209 58 R HA -0.143 4.197 4.340 -0.000 0.000 0.252 58 R C -0.712 175.200 176.300 -0.648 0.000 0.958 58 R CA 0.483 55.874 56.100 -1.181 0.000 0.651 58 R CB -1.707 28.106 30.300 -0.811 0.000 1.142 58 R HN 0.319 nan 8.270 nan 0.000 0.441 59 Q N 0.640 120.186 119.800 -0.423 0.000 2.306 59 Q HA 0.506 4.846 4.340 -0.000 0.000 0.265 59 Q C -0.067 175.935 176.000 0.004 0.000 1.022 59 Q CA -0.704 55.020 55.803 -0.132 0.000 0.853 59 Q CB 1.894 30.545 28.738 -0.144 0.000 1.327 59 Q HN 0.288 nan 8.270 nan 0.000 0.449 60 L N 3.392 124.597 121.223 -0.030 0.000 2.324 60 L HA 0.452 4.792 4.340 -0.000 0.000 0.274 60 L C -0.562 176.176 176.870 -0.220 0.000 1.012 60 L CA -0.339 54.433 54.840 -0.113 0.000 0.859 60 L CB 0.688 42.661 42.059 -0.143 0.000 1.224 60 L HN 0.292 nan 8.230 nan 0.000 0.429 61 L N 3.568 124.680 121.223 -0.184 0.000 2.289 61 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 61 L C -0.215 176.535 176.870 -0.201 0.000 1.049 61 L CA -0.627 54.110 54.840 -0.172 0.000 0.804 61 L CB 1.237 43.227 42.059 -0.113 0.000 1.195 61 L HN 0.522 nan 8.230 nan 0.000 0.428 62 R N 2.446 122.829 120.500 -0.195 0.000 2.670 62 R HA 0.614 4.954 4.340 -0.000 0.000 0.289 62 R C -0.820 175.470 176.300 -0.017 0.000 0.965 62 R CA -0.679 55.305 56.100 -0.192 0.000 0.899 62 R CB 1.639 31.794 30.300 -0.243 0.000 1.173 62 R HN 0.503 nan 8.270 nan 0.000 0.456 63 N N -0.711 117.940 118.700 -0.082 0.000 3.116 63 N HA 0.404 5.144 4.740 -0.000 0.000 0.244 63 N C -1.584 173.949 175.510 0.037 0.000 1.485 63 N CA -0.432 52.673 53.050 0.091 0.000 0.884 63 N CB 1.973 40.490 38.487 0.051 0.000 1.415 63 N HN 0.600 nan 8.380 nan 0.000 0.524 64 S N -0.880 114.931 115.700 0.185 0.000 2.715 64 S HA 0.765 5.235 4.470 -0.000 0.000 0.307 64 S C -0.895 173.762 174.600 0.096 0.000 1.119 64 S CA -0.678 57.612 58.200 0.151 0.000 0.937 64 S CB 1.688 65.059 63.200 0.285 0.000 1.150 64 S HN 0.646 nan 8.310 nan 0.000 0.521 65 C N 1.489 120.834 119.300 0.076 0.000 2.599 65 C HA 0.672 5.132 4.460 -0.000 0.000 0.354 65 C C -1.376 173.647 174.990 0.056 0.000 1.092 65 C CA -0.568 58.483 59.018 0.055 0.000 1.280 65 C CB -1.051 26.709 27.740 0.034 0.000 1.829 65 C HN 0.841 nan 8.230 nan 0.000 0.454 66 I N 5.605 126.206 120.570 0.053 0.000 2.410 66 I HA 0.307 4.476 4.170 -0.000 0.000 0.286 66 I C 0.740 176.878 176.117 0.035 0.000 1.009 66 I CA -0.074 61.255 61.300 0.047 0.000 1.111 66 I CB 1.801 39.834 38.000 0.055 0.000 1.262 66 I HN 0.778 nan 8.210 nan 0.000 0.443 67 S N 4.531 120.249 115.700 0.029 0.000 3.631 67 S HA -0.212 4.258 4.470 -0.000 0.000 0.366 67 S C 1.217 175.829 174.600 0.021 0.000 0.993 67 S CA 0.864 59.078 58.200 0.023 0.000 1.167 67 S CB -1.203 62.010 63.200 0.021 0.000 0.909 67 S HN 1.371 nan 8.310 nan 0.000 0.478 68 G N -0.194 108.619 108.800 0.022 0.000 2.179 68 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 68 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 68 G C -0.339 174.573 174.900 0.020 0.000 0.977 68 G CA 0.438 45.549 45.100 0.019 0.000 0.641 68 G HN 0.677 nan 8.290 nan 0.000 0.533 69 E N 0.522 120.737 120.200 0.024 0.000 2.134 69 E HA 0.393 4.743 4.350 -0.000 0.000 0.278 69 E C 0.510 177.130 176.600 0.034 0.000 0.959 69 E CA -0.783 55.633 56.400 0.026 0.000 0.783 69 E CB 1.203 30.918 29.700 0.025 0.000 1.095 69 E HN 0.402 nan 8.360 nan 0.000 0.399 70 R N 2.201 122.720 120.500 0.031 0.000 2.490 70 R HA 0.310 4.650 4.340 -0.000 0.000 0.280 70 R C 0.251 176.579 176.300 0.047 0.000 1.077 70 R CA -0.084 56.039 56.100 0.038 0.000 1.065 70 R CB 0.726 31.042 30.300 0.027 0.000 1.003 70 R HN 0.600 nan 8.270 nan 0.000 0.470 71 G N 1.498 110.339 108.800 0.068 0.000 2.641 71 G HA2 0.048 4.008 3.960 -0.000 0.000 0.239 71 G HA3 0.048 4.008 3.960 -0.000 0.000 0.239 71 G C -0.982 173.955 174.900 0.063 0.000 1.402 71 G CA -0.534 44.610 45.100 0.073 0.000 1.046 71 G HN 0.708 nan 8.290 nan 0.000 0.565 72 E N 0.331 120.567 120.200 0.060 0.000 2.257 72 E HA 0.108 4.458 4.350 -0.000 0.000 0.278 72 E C -0.167 176.474 176.600 0.069 0.000 1.049 72 E CA -0.093 56.333 56.400 0.043 0.000 0.876 72 E CB 0.469 30.178 29.700 0.016 0.000 1.035 72 E HN 0.394 nan 8.360 nan 0.000 0.419 73 E N 4.162 124.388 120.200 0.044 0.000 2.344 73 E HA -0.010 4.340 4.350 -0.000 0.000 0.270 73 E C -0.782 175.832 176.600 0.025 0.000 1.021 73 E CA 0.111 56.534 56.400 0.037 0.000 0.887 73 E CB 0.671 30.373 29.700 0.004 0.000 0.997 73 E HN 0.485 nan 8.360 nan 0.000 0.429 74 Q N 2.109 121.929 119.800 0.034 0.000 2.342 74 Q HA 0.294 4.634 4.340 -0.000 0.000 0.267 74 Q C -0.121 175.829 176.000 -0.085 0.000 1.038 74 Q CA -0.441 55.362 55.803 -0.001 0.000 0.832 74 Q CB 2.057 30.831 28.738 0.059 0.000 1.323 74 Q HN 0.691 nan 8.270 nan 0.000 0.448 75 S N -0.968 114.675 115.700 -0.095 0.000 2.661 75 S HA 0.256 4.725 4.470 -0.000 0.000 0.275 75 S C 0.554 175.086 174.600 -0.113 0.000 1.075 75 S CA -0.001 58.125 58.200 -0.123 0.000 1.251 75 S CB 0.409 63.557 63.200 -0.086 0.000 1.167 75 S HN 0.649 nan 8.310 nan 0.000 0.648 76 A N 2.641 125.415 122.820 -0.077 0.000 2.566 76 A HA 0.516 4.836 4.320 -0.000 0.000 0.245 76 A C 0.200 177.752 177.584 -0.053 0.000 1.056 76 A CA 0.119 52.129 52.037 -0.045 0.000 0.757 76 A CB -0.831 18.162 19.000 -0.012 0.000 0.979 76 A HN 1.080 nan 8.150 nan 0.000 0.508 77 I N 0.383 120.928 120.570 -0.042 0.000 2.827 77 I HA 0.568 4.738 4.170 -0.000 0.000 0.298 77 I C -1.946 174.148 176.117 -0.038 0.000 1.235 77 I CA -2.005 59.260 61.300 -0.058 0.000 1.021 77 I CB 2.109 40.062 38.000 -0.079 0.000 1.259 77 I HN 0.371 nan 8.210 nan 0.000 0.427 78 P HA 0.108 nan 4.420 nan 0.000 0.231 78 P C -0.752 176.647 177.300 0.165 0.000 1.168 78 P CA 1.026 64.146 63.100 0.033 0.000 0.779 78 P CB -0.046 31.687 31.700 0.055 0.000 0.844 79 Y N -3.980 116.316 120.300 -0.007 0.000 2.879 79 Y HA 0.463 5.013 4.550 -0.000 0.000 0.385 79 Y C -2.006 173.907 175.900 0.022 0.000 1.153 79 Y CA -2.107 55.995 58.100 0.002 0.000 1.245 79 Y CB -0.298 38.142 38.460 -0.032 0.000 1.472 79 Y HN -0.213 nan 8.280 nan 0.000 0.490 80 F N 5.845 125.818 119.950 0.038 0.000 2.391 80 F HA 0.660 5.187 4.527 0.000 0.000 0.359 80 F C -1.909 173.878 175.800 -0.022 0.000 1.122 80 F CA -2.521 55.427 58.000 -0.087 0.000 1.120 80 F CB 1.874 40.817 39.000 -0.095 0.000 1.142 80 F HN 0.411 nan 8.300 nan 0.000 0.483 81 P HA 0.066 nan 4.420 nan 0.000 0.251 81 P C -0.533 176.394 177.300 -0.620 0.000 1.223 81 P CA 0.481 63.266 63.100 -0.526 0.000 0.796 81 P CB 0.087 31.343 31.700 -0.740 0.000 1.068 82 F N 0.738 120.329 119.950 -0.597 0.000 2.399 82 F HA 0.436 4.963 4.527 -0.000 0.000 0.334 82 F C 0.900 176.838 175.800 0.230 0.000 1.097 82 F CA -1.074 56.829 58.000 -0.162 0.000 1.076 82 F CB 0.995 39.867 39.000 -0.213 0.000 1.162 82 F HN -0.331 nan 8.300 nan 0.000 0.495 83 I N 3.841 124.746 120.570 0.557 0.000 2.466 83 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 83 I C -2.506 173.850 176.117 0.398 0.000 1.026 83 I CA -2.417 59.155 61.300 0.454 0.000 1.078 83 I CB 2.040 40.207 38.000 0.279 0.000 1.249 83 I HN 0.276 nan 8.210 nan 0.000 0.429 84 P HA -0.066 nan 4.420 nan 0.000 0.263 84 P C 0.097 177.459 177.300 0.104 0.000 1.175 84 P CA 0.679 63.840 63.100 0.101 0.000 0.761 84 P CB 0.316 32.050 31.700 0.056 0.000 0.794 85 D N 0.284 120.722 120.400 0.064 0.000 3.077 85 D HA -0.166 4.473 4.640 -0.000 0.000 0.217 85 D C -0.417 175.935 176.300 0.088 0.000 1.162 85 D CA 1.342 55.377 54.000 0.058 0.000 0.943 85 D CB -0.776 40.048 40.800 0.040 0.000 1.122 85 D HN 0.311 nan 8.370 nan 0.000 0.413 86 Q N -0.049 119.840 119.800 0.148 0.000 2.345 86 Q HA 0.508 4.848 4.340 -0.000 0.000 0.268 86 Q C -2.278 173.839 176.000 0.195 0.000 1.054 86 Q CA -1.618 54.282 55.803 0.162 0.000 0.835 86 Q CB 1.759 30.613 28.738 0.192 0.000 1.339 86 Q HN 0.166 nan 8.270 nan 0.000 0.447 87 P HA 0.196 nan 4.420 nan 0.000 0.272 87 P C -0.867 176.552 177.300 0.200 0.000 1.223 87 P CA -0.024 63.109 63.100 0.055 0.000 0.784 87 P CB 0.319 32.011 31.700 -0.014 0.000 0.923 88 F N -0.629 119.394 119.950 0.123 0.000 2.629 88 F HA 0.771 5.298 4.527 -0.000 0.000 0.316 88 F C -0.640 175.239 175.800 0.131 0.000 1.081 88 F CA -1.659 56.460 58.000 0.198 0.000 0.954 88 F CB 1.908 41.171 39.000 0.438 0.000 1.337 88 F HN 0.186 nan 8.300 nan 0.000 0.474 89 R N 2.220 122.950 120.500 0.383 0.000 2.473 89 R HA 0.687 5.026 4.340 -0.000 0.000 0.303 89 R C -2.340 174.185 176.300 0.375 0.000 1.002 89 R CA -0.621 55.624 56.100 0.241 0.000 0.884 89 R CB 1.895 32.256 30.300 0.101 0.000 1.173 89 R HN 0.774 nan 8.270 nan 0.000 0.464 90 V N 4.270 124.439 119.914 0.426 0.000 2.394 90 V HA 0.321 4.441 4.120 -0.000 0.000 0.282 90 V C -0.370 175.846 176.094 0.204 0.000 1.031 90 V CA -0.502 62.001 62.300 0.338 0.000 0.881 90 V CB 1.646 33.709 31.823 0.399 0.000 0.982 90 V HN 0.775 nan 8.190 nan 0.000 0.451 91 E N 5.026 125.337 120.200 0.185 0.000 2.165 91 E HA 0.528 4.878 4.350 -0.000 0.000 0.266 91 E C -1.044 175.671 176.600 0.190 0.000 0.889 91 E CA -0.401 56.086 56.400 0.144 0.000 0.756 91 E CB 2.209 31.941 29.700 0.054 0.000 1.131 91 E HN 0.568 nan 8.360 nan 0.000 0.411 92 I N 4.094 124.739 120.570 0.126 0.000 2.312 92 I HA 0.185 4.354 4.170 -0.000 0.000 0.290 92 I C -0.756 175.473 176.117 0.187 0.000 1.008 92 I CA -0.831 60.537 61.300 0.113 0.000 1.226 92 I CB 0.664 38.664 38.000 0.000 0.000 1.371 92 I HN 0.274 nan 8.210 nan 0.000 0.468 93 L N 8.099 129.476 121.223 0.257 0.000 2.272 93 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 93 L C -0.418 176.626 176.870 0.290 0.000 1.032 93 L CA -0.125 54.864 54.840 0.248 0.000 0.810 93 L CB 1.186 43.412 42.059 0.279 0.000 1.205 93 L HN 0.700 nan 8.230 nan 0.000 0.422 94 C N 5.844 125.308 119.300 0.272 0.000 2.482 94 C HA 0.489 4.949 4.460 -0.000 0.000 0.378 94 C C 0.258 175.298 174.990 0.084 0.000 1.284 94 C CA -0.288 58.835 59.018 0.176 0.000 1.826 94 C CB -0.870 26.974 27.740 0.173 0.000 2.473 94 C HN 0.923 nan 8.230 nan 0.000 0.562 95 E N 2.748 122.965 120.200 0.028 0.000 2.339 95 E HA 0.171 4.521 4.350 -0.000 0.000 0.262 95 E C -0.366 176.299 176.600 0.107 0.000 0.934 95 E CA -0.626 55.811 56.400 0.062 0.000 0.802 95 E CB 1.091 30.809 29.700 0.030 0.000 1.275 95 E HN 0.735 nan 8.360 nan 0.000 0.427 96 Y N 2.600 122.918 120.300 0.030 0.000 2.114 96 Y HA -0.142 4.408 4.550 -0.000 0.000 0.282 96 Y C -0.810 175.161 175.900 0.118 0.000 1.165 96 Y CA 2.350 60.481 58.100 0.051 0.000 1.148 96 Y CB -0.492 37.988 38.460 0.033 0.000 0.972 96 Y HN 0.453 nan 8.280 nan 0.000 0.504 97 P HA 0.096 nan 4.420 nan 0.000 0.259 97 P C -0.770 176.341 177.300 -0.315 0.000 1.233 97 P CA 0.580 63.667 63.100 -0.022 0.000 0.827 97 P CB 0.429 32.246 31.700 0.196 0.000 1.154 98 R N -1.592 118.499 120.500 -0.682 0.000 2.712 98 R HA 0.412 4.752 4.340 -0.000 0.000 0.272 98 R C -1.633 174.147 176.300 -0.867 0.000 1.032 98 R CA -0.796 54.640 56.100 -1.107 0.000 0.874 98 R CB 0.001 29.599 30.300 -1.170 0.000 1.256 98 R HN -0.300 nan 8.270 nan 0.000 0.468 99 F N 0.812 120.517 119.950 -0.409 0.000 2.394 99 F HA 0.493 5.020 4.527 -0.000 0.000 0.340 99 F C 0.852 176.528 175.800 -0.206 0.000 1.105 99 F CA -0.504 57.421 58.000 -0.124 0.000 1.124 99 F CB 1.280 40.294 39.000 0.024 0.000 1.145 99 F HN 0.358 nan 8.300 nan 0.000 0.505 100 R N 2.237 122.742 120.500 0.009 0.000 2.338 100 R HA 0.691 5.031 4.340 -0.000 0.000 0.317 100 R C -1.848 174.287 176.300 -0.275 0.000 0.968 100 R CA -0.487 55.491 56.100 -0.202 0.000 0.849 100 R CB 1.151 31.359 30.300 -0.153 0.000 1.128 100 R HN 0.558 nan 8.270 nan 0.000 0.448 101 V N 6.083 125.604 119.914 -0.655 0.000 2.370 101 V HA 0.449 4.569 4.120 -0.000 0.000 0.283 101 V C -0.761 174.952 176.094 -0.635 0.000 1.023 101 V CA -0.504 61.416 62.300 -0.633 0.000 0.857 101 V CB 1.098 32.260 31.823 -1.102 0.000 0.985 101 V HN 0.595 nan 8.190 nan 0.000 0.443 102 F N 3.528 123.367 119.950 -0.185 0.000 2.480 102 F HA 0.734 5.261 4.527 -0.000 0.000 0.329 102 F C 0.033 175.808 175.800 -0.042 0.000 1.091 102 F CA -0.896 57.047 58.000 -0.095 0.000 0.972 102 F CB 2.029 40.998 39.000 -0.052 0.000 1.150 102 F HN 0.157 nan 8.300 nan 0.000 0.467 103 V N 1.999 122.004 119.914 0.151 0.000 2.577 103 V HA 0.283 4.403 4.120 -0.000 0.000 0.303 103 V C -0.739 175.463 176.094 0.179 0.000 1.042 103 V CA -1.185 61.180 62.300 0.108 0.000 0.872 103 V CB 1.510 33.245 31.823 -0.147 0.000 0.998 103 V HN 0.818 nan 8.190 nan 0.000 0.423 104 D N 3.902 124.413 120.400 0.185 0.000 2.811 104 D HA -0.205 4.435 4.640 -0.000 0.000 0.231 104 D C 1.311 177.652 176.300 0.069 0.000 1.157 104 D CA 1.945 56.044 54.000 0.165 0.000 0.716 104 D CB -1.151 39.779 40.800 0.217 0.000 1.077 104 D HN 1.512 nan 8.370 nan 0.000 0.428 105 G N -1.063 107.760 108.800 0.038 0.000 2.194 105 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.236 105 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.236 105 G C 0.087 174.951 174.900 -0.060 0.000 0.987 105 G CA 0.254 45.294 45.100 -0.099 0.000 0.635 105 G HN 0.607 nan 8.290 nan 0.000 0.520 106 H N 0.713 119.919 119.070 0.227 0.000 2.458 106 H HA 0.422 4.978 4.556 -0.000 0.000 0.330 106 H C 0.081 175.495 175.328 0.144 0.000 1.111 106 H CA -0.415 55.760 56.048 0.211 0.000 1.245 106 H CB 1.408 31.279 29.762 0.182 0.000 1.456 106 H HN 0.237 nan 8.280 nan 0.000 0.488 107 Q N 2.999 122.869 119.800 0.117 0.000 2.311 107 Q HA -0.006 4.333 4.340 -0.000 0.000 0.272 107 Q C -0.035 175.831 176.000 -0.223 0.000 1.012 107 Q CA -0.081 55.503 55.803 -0.364 0.000 0.891 107 Q CB 0.808 29.302 28.738 -0.407 0.000 1.201 107 Q HN 0.591 nan 8.270 nan 0.000 0.391 108 L N 5.085 126.112 121.223 -0.328 0.000 2.547 108 L HA 0.280 4.620 4.340 -0.000 0.000 0.218 108 L C 0.186 177.054 176.870 -0.004 0.000 1.048 108 L CA 0.832 55.556 54.840 -0.194 0.000 0.859 108 L CB 0.047 42.015 42.059 -0.152 0.000 1.128 108 L HN 0.696 nan 8.230 nan 0.000 0.483 109 F N -2.707 117.125 119.950 -0.197 0.000 2.799 109 F HA 0.538 5.065 4.527 0.000 0.000 0.316 109 F C -1.801 173.932 175.800 -0.112 0.000 1.155 109 F CA -1.473 56.456 58.000 -0.117 0.000 0.916 109 F CB 0.627 39.590 39.000 -0.061 0.000 1.294 109 F HN -0.300 nan 8.300 nan 0.000 0.447 110 D N 1.101 121.595 120.400 0.156 0.000 2.342 110 D HA 0.471 5.111 4.640 -0.000 0.000 0.243 110 D C -1.847 174.612 176.300 0.266 0.000 1.019 110 D CA -0.089 53.913 54.000 0.004 0.000 0.864 110 D CB 2.655 43.364 40.800 -0.150 0.000 1.315 110 D HN 0.597 nan 8.370 nan 0.000 0.468 111 F N 2.292 122.236 119.950 -0.010 0.000 2.496 111 F HA 0.327 4.854 4.527 -0.000 0.000 0.341 111 F C -1.110 174.593 175.800 -0.161 0.000 1.134 111 F CA -0.729 57.328 58.000 0.095 0.000 0.968 111 F CB 0.589 39.768 39.000 0.297 0.000 1.205 111 F HN 0.187 nan 8.300 nan 0.000 0.436 112 Y N 4.653 124.723 120.300 -0.384 0.000 2.359 112 Y HA 0.177 4.727 4.550 -0.000 0.000 0.330 112 Y C 0.824 176.509 175.900 -0.358 0.000 1.143 112 Y CA -0.101 57.772 58.100 -0.379 0.000 1.318 112 Y CB 0.261 38.558 38.460 -0.272 0.000 1.234 112 Y HN 0.395 nan 8.280 nan 0.000 0.522 113 H N 3.992 123.046 119.070 -0.027 0.000 3.004 113 H HA 0.086 4.641 4.556 -0.000 0.000 0.316 113 H C 0.540 175.880 175.328 0.020 0.000 1.014 113 H CA 0.521 56.571 56.048 0.004 0.000 1.454 113 H CB 0.823 30.513 29.762 -0.121 0.000 1.472 113 H HN 0.737 nan 8.280 nan 0.000 0.571 114 R N 2.335 122.976 120.500 0.235 0.000 2.167 114 R HA 0.255 4.594 4.340 -0.000 0.000 0.201 114 R C 0.502 176.882 176.300 0.134 0.000 1.024 114 R CA 0.186 56.375 56.100 0.150 0.000 1.053 114 R CB 0.645 31.045 30.300 0.168 0.000 0.987 114 R HN 0.425 nan 8.270 nan 0.000 0.493 115 I N 2.406 123.082 120.570 0.175 0.000 2.352 115 I HA 0.007 4.177 4.170 -0.000 0.000 0.290 115 I C 0.822 176.952 176.117 0.022 0.000 1.036 115 I CA -0.101 61.261 61.300 0.103 0.000 1.336 115 I CB 1.491 39.566 38.000 0.124 0.000 1.407 115 I HN 0.140 nan 8.210 nan 0.000 0.497 116 Q N 3.022 122.811 119.800 -0.018 0.000 2.376 116 Q HA 0.024 4.364 4.340 -0.000 0.000 0.206 116 Q C 0.956 176.888 176.000 -0.113 0.000 0.921 116 Q CA 0.487 56.239 55.803 -0.084 0.000 0.911 116 Q CB 0.073 28.784 28.738 -0.046 0.000 1.032 116 Q HN 0.747 nan 8.270 nan 0.000 0.510 117 T N -0.899 113.618 114.554 -0.062 0.000 3.414 117 T HA 0.367 4.717 4.350 -0.000 0.000 0.304 117 T C 1.360 176.026 174.700 -0.056 0.000 1.241 117 T CA -0.203 61.869 62.100 -0.047 0.000 1.076 117 T CB -0.281 68.579 68.868 -0.013 0.000 1.134 117 T HN 0.025 nan 8.240 nan 0.000 0.759 118 L N 1.913 123.071 121.223 -0.108 0.000 2.079 118 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 118 L C 2.987 179.840 176.870 -0.029 0.000 1.081 118 L CA 1.511 56.285 54.840 -0.109 0.000 0.752 118 L CB -0.793 41.155 42.059 -0.184 0.000 0.896 118 L HN 0.721 nan 8.230 nan 0.000 0.433 119 S N 0.066 115.755 115.700 -0.018 0.000 2.447 119 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 119 S C 2.057 176.663 174.600 0.010 0.000 1.006 119 S CA 0.671 58.872 58.200 0.002 0.000 0.957 119 S CB -0.301 62.903 63.200 0.007 0.000 0.773 119 S HN 0.351 nan 8.310 nan 0.000 0.507 120 A N 1.303 124.129 122.820 0.011 0.000 2.119 120 A HA 0.328 4.648 4.320 -0.000 0.000 0.217 120 A C 1.048 178.646 177.584 0.023 0.000 1.153 120 A CA 0.250 52.300 52.037 0.020 0.000 0.692 120 A CB -0.656 18.357 19.000 0.020 0.000 0.799 120 A HN 0.619 nan 8.150 nan 0.000 0.458 121 I N 1.655 122.242 120.570 0.028 0.000 2.260 121 I HA 0.091 4.261 4.170 -0.000 0.000 0.297 121 I C 0.011 176.129 176.117 0.001 0.000 1.143 121 I CA -0.135 61.190 61.300 0.041 0.000 1.271 121 I CB 0.428 38.495 38.000 0.113 0.000 1.461 121 I HN 0.316 nan 8.210 nan 0.000 0.530 122 D N 2.048 122.424 120.400 -0.039 0.000 2.582 122 D HA 0.101 4.741 4.640 -0.000 0.000 0.246 122 D C -0.046 176.125 176.300 -0.215 0.000 1.334 122 D CA -0.154 53.753 54.000 -0.156 0.000 0.805 122 D CB 0.570 41.290 40.800 -0.135 0.000 1.087 122 D HN 0.204 nan 8.370 nan 0.000 0.499 123 T N 0.908 115.408 114.554 -0.091 0.000 2.952 123 T HA 0.463 4.813 4.350 -0.000 0.000 0.305 123 T C -0.781 173.898 174.700 -0.036 0.000 1.064 123 T CA -0.618 61.447 62.100 -0.058 0.000 1.008 123 T CB 2.172 71.029 68.868 -0.018 0.000 1.078 123 T HN 0.164 nan 8.240 nan 0.000 0.459 124 I N 2.746 123.307 120.570 -0.015 0.000 2.377 124 I HA 0.541 4.711 4.170 -0.000 0.000 0.293 124 I C -0.821 175.324 176.117 0.046 0.000 0.987 124 I CA -0.648 60.672 61.300 0.033 0.000 1.185 124 I CB 0.769 38.824 38.000 0.091 0.000 1.341 124 I HN 0.404 nan 8.210 nan 0.000 0.455 125 K N 8.386 128.821 120.400 0.058 0.000 2.292 125 K HA 0.640 4.960 4.320 -0.000 0.000 0.257 125 K C -1.322 175.364 176.600 0.143 0.000 0.940 125 K CA -0.631 55.701 56.287 0.075 0.000 0.811 125 K CB 2.378 34.893 32.500 0.025 0.000 1.120 125 K HN 0.526 nan 8.250 nan 0.000 0.428 126 I N 2.549 123.254 120.570 0.225 0.000 2.569 126 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 126 I C -0.951 175.265 176.117 0.166 0.000 1.088 126 I CA -0.934 60.483 61.300 0.195 0.000 1.047 126 I CB 2.120 40.234 38.000 0.190 0.000 1.237 126 I HN 0.758 nan 8.210 nan 0.000 0.421 127 N N 3.804 122.581 118.700 0.129 0.000 2.610 127 N HA 0.892 5.632 4.740 -0.000 0.000 0.264 127 N C -0.358 175.228 175.510 0.127 0.000 1.348 127 N CA -0.273 52.843 53.050 0.110 0.000 0.819 127 N CB 2.412 40.953 38.487 0.092 0.000 1.521 127 N HN 0.927 nan 8.380 nan 0.000 0.497 128 G N 0.198 109.061 108.800 0.104 0.000 2.428 128 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.202 128 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.202 128 G C -1.578 173.383 174.900 0.102 0.000 1.247 128 G CA -0.358 44.819 45.100 0.128 0.000 1.020 128 G HN 0.705 nan 8.290 nan 0.000 0.529 129 D N 1.882 122.370 120.400 0.147 0.000 2.845 129 D HA 0.439 5.079 4.640 -0.000 0.000 0.235 129 D C 0.824 177.136 176.300 0.021 0.000 1.158 129 D CA 0.845 54.884 54.000 0.066 0.000 0.990 129 D CB -0.410 40.406 40.800 0.027 0.000 1.094 129 D HN 0.793 nan 8.370 nan 0.000 0.486 130 L N -2.438 118.756 121.223 -0.048 0.000 2.600 130 L HA 0.568 4.908 4.340 -0.000 0.000 0.257 130 L C -1.357 175.454 176.870 -0.099 0.000 1.048 130 L CA -1.078 53.689 54.840 -0.121 0.000 0.869 130 L CB 2.557 44.402 42.059 -0.356 0.000 1.482 130 L HN -0.212 nan 8.230 nan 0.000 0.408 131 Q N 1.640 121.376 119.800 -0.107 0.000 2.340 131 Q HA 0.520 4.860 4.340 -0.000 0.000 0.268 131 Q C -1.503 174.388 176.000 -0.183 0.000 1.031 131 Q CA -0.876 54.852 55.803 -0.125 0.000 0.804 131 Q CB 2.153 30.829 28.738 -0.102 0.000 1.286 131 Q HN 0.625 nan 8.270 nan 0.000 0.448 132 I N 4.010 124.452 120.570 -0.213 0.000 2.395 132 I HA 0.099 4.268 4.170 -0.000 0.000 0.289 132 I C 1.312 177.281 176.117 -0.247 0.000 1.023 132 I CA 0.155 61.294 61.300 -0.269 0.000 1.350 132 I CB 1.072 38.866 38.000 -0.343 0.000 1.409 132 I HN 0.920 nan 8.210 nan 0.000 0.507 133 T N 2.210 116.611 114.554 -0.255 0.000 3.000 133 T HA 0.195 4.545 4.350 -0.000 0.000 0.248 133 T C 0.621 175.220 174.700 -0.170 0.000 1.034 133 T CA -0.041 61.940 62.100 -0.198 0.000 1.060 133 T CB 0.708 69.460 68.868 -0.193 0.000 0.983 133 T HN 0.524 nan 8.240 nan 0.000 0.482 134 K N 0.007 120.297 120.400 -0.184 0.000 2.543 134 K HA 0.606 4.926 4.320 -0.000 0.000 0.255 134 K C -2.488 174.046 176.600 -0.110 0.000 0.934 134 K CA -0.930 55.279 56.287 -0.130 0.000 0.810 134 K CB 2.243 34.678 32.500 -0.108 0.000 1.315 134 K HN 0.092 nan 8.250 nan 0.000 0.433 135 L N 2.491 123.674 121.223 -0.068 0.000 2.381 135 L HA 0.801 5.141 4.340 -0.000 0.000 0.274 135 L C -0.536 176.336 176.870 0.003 0.000 0.988 135 L CA 0.123 54.951 54.840 -0.020 0.000 0.824 135 L CB 1.962 44.028 42.059 0.011 0.000 1.263 135 L HN 0.809 nan 8.230 nan 0.000 0.410 136 G N 0.000 108.807 108.800 0.011 0.000 5.446 136 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 136 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 136 G CA 0.000 45.107 45.100 0.012 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925