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 3bt5_1_A DATA FIRST_RESID 27 DATA SEQUENCE PPATPQEVQF VQHMLQHHAQ ALDLAAPMLE RSQQRTVRSL ALDIQLSQRE DATA SEQUENCE QMRQMEAMLG RWGQPPGEPI SPEHARMMGM ASEAEVAGLS TLPVEQAERQ DATA SEQUENCE FLRLMIRHHQ GAVAMTLPML DXXARPEVER LARQIVVTQR GEIRTMEGVL DATA SEQUENCE GRL 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.236 177.300 -0.107 0.000 1.155 27 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 27 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 28 P HA 0.544 nan 4.420 nan 0.000 0.274 28 P C -0.450 176.650 177.300 -0.334 0.000 1.237 28 P CA -0.416 62.558 63.100 -0.211 0.000 0.793 28 P CB 0.327 31.934 31.700 -0.155 0.000 0.977 29 A N 1.371 123.821 122.820 -0.616 0.000 2.498 29 A HA 0.399 4.689 4.320 -0.051 0.000 0.239 29 A C 0.828 178.140 177.584 -0.454 0.000 1.068 29 A CA 0.048 51.611 52.037 -0.790 0.000 0.766 29 A CB -0.706 17.233 19.000 -1.768 0.000 1.003 29 A HN 0.703 nan 8.150 nan 0.000 0.497 30 T N 0.644 115.003 114.554 -0.324 0.000 2.860 30 T HA 0.358 4.678 4.350 -0.051 0.000 0.299 30 T C -1.824 172.778 174.700 -0.163 0.000 1.045 30 T CA -1.087 60.896 62.100 -0.195 0.000 1.071 30 T CB 0.550 69.335 68.868 -0.139 0.000 0.985 30 T HN 0.354 nan 8.240 nan 0.000 0.537 31 P HA -0.141 nan 4.420 nan 0.000 0.216 31 P C 1.732 178.999 177.300 -0.055 0.000 1.150 31 P CA 1.082 64.138 63.100 -0.073 0.000 0.837 31 P CB 0.022 31.689 31.700 -0.054 0.000 0.786 32 Q N 0.111 119.879 119.800 -0.053 0.000 2.084 32 Q HA -0.218 4.092 4.340 -0.051 0.000 0.202 32 Q C 1.933 177.943 176.000 0.017 0.000 0.978 32 Q CA 1.571 57.359 55.803 -0.025 0.000 0.844 32 Q CB -0.283 28.431 28.738 -0.039 0.000 0.898 32 Q HN 0.294 nan 8.270 nan 0.000 0.426 33 E N -0.448 119.740 120.200 -0.019 0.000 2.072 33 E HA -0.154 4.165 4.350 -0.051 0.000 0.191 33 E C 2.111 178.820 176.600 0.182 0.000 0.985 33 E CA 1.372 57.809 56.400 0.061 0.000 0.801 33 E CB 0.097 29.736 29.700 -0.101 0.000 0.750 33 E HN 0.190 nan 8.360 nan 0.000 0.452 34 V N 1.446 121.390 119.914 0.050 0.000 2.295 34 V HA -0.314 3.776 4.120 -0.051 0.000 0.246 34 V C 2.544 178.698 176.094 0.100 0.000 1.049 34 V CA 2.181 64.585 62.300 0.173 0.000 1.024 34 V CB -0.566 31.294 31.823 0.062 0.000 0.648 34 V HN 0.318 nan 8.190 nan 0.000 0.447 35 Q N -0.732 119.062 119.800 -0.010 0.000 2.124 35 Q HA -0.252 4.057 4.340 -0.051 0.000 0.202 35 Q C 2.189 178.072 176.000 -0.195 0.000 0.977 35 Q CA 2.131 57.818 55.803 -0.194 0.000 0.850 35 Q CB -0.263 28.339 28.738 -0.228 0.000 0.901 35 Q HN 0.618 nan 8.270 nan 0.000 0.429 36 F N 0.561 120.449 119.950 -0.102 0.000 2.095 36 F HA -0.221 4.274 4.527 -0.052 0.000 0.298 36 F C 1.865 177.668 175.800 0.005 0.000 1.104 36 F CA 1.606 59.589 58.000 -0.028 0.000 1.232 36 F CB -0.518 38.484 39.000 0.005 0.000 0.987 36 F HN -0.074 nan 8.300 nan 0.000 0.475 37 V N 0.538 120.392 119.914 -0.100 0.000 2.358 37 V HA -0.302 3.787 4.120 -0.051 0.000 0.246 37 V C 2.357 178.337 176.094 -0.190 0.000 1.047 37 V CA 2.196 64.367 62.300 -0.216 0.000 1.035 37 V CB -0.893 30.942 31.823 0.020 0.000 0.658 37 V HN 0.404 nan 8.190 nan 0.000 0.452 38 Q N -0.720 119.025 119.800 -0.092 0.000 2.061 38 Q HA -0.233 4.077 4.340 -0.051 0.000 0.204 38 Q C 2.199 178.206 176.000 0.012 0.000 0.984 38 Q CA 2.155 57.927 55.803 -0.052 0.000 0.846 38 Q CB -0.272 28.437 28.738 -0.048 0.000 0.902 38 Q HN 0.757 nan 8.270 nan 0.000 0.421 39 H N -0.858 118.157 119.070 -0.091 0.000 2.357 39 H HA -0.055 4.482 4.556 -0.032 0.000 0.301 39 H C 1.977 177.236 175.328 -0.114 0.000 1.082 39 H CA 0.657 56.662 56.048 -0.071 0.000 1.342 39 H CB 0.235 29.966 29.762 -0.051 0.000 1.389 39 H HN 0.193 nan 8.280 nan 0.000 0.511 40 M N 0.269 119.757 119.600 -0.186 0.000 2.229 40 M HA -0.106 4.344 4.480 -0.051 0.000 0.264 40 M C 2.254 178.451 176.300 -0.173 0.000 1.063 40 M CA 0.743 55.871 55.300 -0.286 0.000 1.114 40 M CB -0.710 31.476 32.600 -0.690 0.000 1.387 40 M HN 0.262 nan 8.290 nan 0.000 0.420 41 L N 0.728 121.854 121.223 -0.161 0.000 2.046 41 L HA -0.179 4.130 4.340 -0.051 0.000 0.208 41 L C 2.269 179.160 176.870 0.036 0.000 1.077 41 L CA 1.924 56.707 54.840 -0.095 0.000 0.747 41 L CB -0.699 41.305 42.059 -0.091 0.000 0.896 41 L HN 0.343 nan 8.230 nan 0.000 0.432 42 Q N -1.609 118.230 119.800 0.064 0.000 2.119 42 Q HA -0.219 4.090 4.340 -0.051 0.000 0.201 42 Q C 2.166 178.250 176.000 0.141 0.000 0.972 42 Q CA 1.346 57.204 55.803 0.091 0.000 0.847 42 Q CB -0.324 28.465 28.738 0.084 0.000 0.903 42 Q HN 0.641 nan 8.270 nan 0.000 0.433 43 H N -0.005 119.109 119.070 0.073 0.000 2.321 43 H HA -0.141 4.381 4.556 -0.056 0.000 0.300 43 H C 1.748 177.250 175.328 0.290 0.000 1.087 43 H CA 1.737 57.852 56.048 0.111 0.000 1.319 43 H CB 0.263 30.035 29.762 0.017 0.000 1.379 43 H HN 0.317 nan 8.280 nan 0.000 0.501 44 H N 0.073 119.283 119.070 0.234 0.000 2.387 44 H HA -0.025 4.499 4.556 -0.054 0.000 0.299 44 H C 2.323 177.735 175.328 0.139 0.000 1.090 44 H CA 1.337 57.508 56.048 0.205 0.000 1.332 44 H CB -0.447 29.373 29.762 0.096 0.000 1.386 44 H HN 0.469 nan 8.280 nan 0.000 0.516 45 A N 0.374 123.324 122.820 0.217 0.000 1.978 45 A HA -0.273 4.016 4.320 -0.051 0.000 0.220 45 A C 2.253 179.883 177.584 0.077 0.000 1.170 45 A CA 1.887 53.993 52.037 0.116 0.000 0.636 45 A CB -0.595 18.453 19.000 0.080 0.000 0.810 45 A HN 0.563 nan 8.150 nan 0.000 0.448 46 Q N -0.687 119.163 119.800 0.083 0.000 2.224 46 Q HA -0.080 4.229 4.340 -0.051 0.000 0.203 46 Q C 2.116 178.077 176.000 -0.066 0.000 0.970 46 Q CA 1.146 56.960 55.803 0.018 0.000 0.865 46 Q CB -0.330 28.416 28.738 0.014 0.000 0.922 46 Q HN 0.641 nan 8.270 nan 0.000 0.445 47 A N 0.472 123.226 122.820 -0.109 0.000 1.978 47 A HA -0.189 4.101 4.320 -0.051 0.000 0.220 47 A C 1.828 179.384 177.584 -0.046 0.000 1.170 47 A CA 1.116 53.025 52.037 -0.214 0.000 0.636 47 A CB -0.448 18.459 19.000 -0.155 0.000 0.810 47 A HN 0.386 nan 8.150 nan 0.000 0.448 48 L N 0.171 121.393 121.223 -0.001 0.000 2.093 48 L HA -0.132 4.178 4.340 -0.051 0.000 0.208 48 L C 1.811 178.688 176.870 0.012 0.000 1.085 48 L CA 1.830 56.680 54.840 0.017 0.000 0.755 48 L CB -1.022 41.052 42.059 0.025 0.000 0.904 48 L HN 0.324 nan 8.230 nan 0.000 0.435 49 D N -0.695 119.709 120.400 0.006 0.000 2.178 49 D HA -0.119 4.491 4.640 -0.051 0.000 0.202 49 D C 2.409 178.721 176.300 0.019 0.000 0.974 49 D CA 0.954 54.957 54.000 0.006 0.000 0.841 49 D CB 0.031 40.833 40.800 0.002 0.000 0.953 49 D HN 0.270 nan 8.370 nan 0.000 0.478 50 L N 0.408 121.651 121.223 0.034 0.000 2.131 50 L HA -0.015 4.295 4.340 -0.051 0.000 0.206 50 L C 2.465 179.460 176.870 0.209 0.000 1.087 50 L CA 0.851 55.767 54.840 0.127 0.000 0.767 50 L CB -0.291 41.814 42.059 0.077 0.000 0.917 50 L HN -0.047 nan 8.230 nan 0.000 0.441 51 A N 0.066 122.978 122.820 0.154 0.000 1.968 51 A HA -0.043 4.246 4.320 -0.051 0.000 0.217 51 A C 2.549 180.060 177.584 -0.120 0.000 1.169 51 A CA 1.307 53.350 52.037 0.009 0.000 0.638 51 A CB -0.530 18.503 19.000 0.055 0.000 0.812 51 A HN 0.351 nan 8.150 nan 0.000 0.446 52 A N 0.835 123.622 122.820 -0.054 0.000 1.873 52 A HA -0.113 4.176 4.320 -0.051 0.000 0.218 52 A C 0.316 177.846 177.584 -0.090 0.000 1.193 52 A CA 1.970 53.970 52.037 -0.061 0.000 0.629 52 A CB -1.692 17.289 19.000 -0.031 0.000 0.826 52 A HN 0.491 nan 8.150 nan 0.000 0.447 53 P HA -0.142 nan 4.420 nan 0.000 0.220 53 P C 1.464 178.672 177.300 -0.153 0.000 1.148 53 P CA 1.037 64.081 63.100 -0.093 0.000 0.803 53 P CB -0.226 31.439 31.700 -0.059 0.000 0.782 54 M N -0.912 118.526 119.600 -0.271 0.000 2.132 54 M HA -0.033 4.416 4.480 -0.051 0.000 0.263 54 M C 2.290 178.453 176.300 -0.228 0.000 1.065 54 M CA 1.345 56.434 55.300 -0.350 0.000 1.122 54 M CB -1.557 30.614 32.600 -0.716 0.000 1.365 54 M HN -0.015 nan 8.290 nan 0.000 0.411 55 L N -0.516 120.594 121.223 -0.189 0.000 2.201 55 L HA -0.156 4.153 4.340 -0.051 0.000 0.212 55 L C 2.480 179.296 176.870 -0.090 0.000 1.105 55 L CA 0.778 55.545 54.840 -0.122 0.000 0.775 55 L CB -0.528 41.474 42.059 -0.094 0.000 0.913 55 L HN 0.275 nan 8.230 nan 0.000 0.440 56 E N 0.264 120.412 120.200 -0.087 0.000 2.112 56 E HA -0.085 4.235 4.350 -0.051 0.000 0.190 56 E C 2.158 178.721 176.600 -0.061 0.000 0.979 56 E CA 0.997 57.359 56.400 -0.063 0.000 0.814 56 E CB 0.204 29.872 29.700 -0.054 0.000 0.762 56 E HN 0.513 nan 8.360 nan 0.000 0.460 57 R N -0.232 120.223 120.500 -0.076 0.000 2.257 57 R HA 0.171 4.481 4.340 -0.051 0.000 0.195 57 R C 1.143 177.404 176.300 -0.065 0.000 0.921 57 R CA -0.018 56.044 56.100 -0.063 0.000 1.069 57 R CB 0.441 30.705 30.300 -0.060 0.000 1.115 57 R HN -0.150 nan 8.270 nan 0.000 0.571 58 S N 0.958 116.605 115.700 -0.088 0.000 2.565 58 S HA 0.051 4.491 4.470 -0.051 0.000 0.276 58 S C 0.595 175.158 174.600 -0.060 0.000 1.326 58 S CA -0.170 57.982 58.200 -0.080 0.000 1.045 58 S CB 1.066 64.198 63.200 -0.113 0.000 0.918 58 S HN 0.204 nan 8.310 nan 0.000 0.505 59 Q N 1.764 121.537 119.800 -0.044 0.000 2.198 59 Q HA 0.188 4.498 4.340 -0.051 0.000 0.209 59 Q C -0.378 175.605 176.000 -0.030 0.000 0.848 59 Q CA -0.072 55.711 55.803 -0.034 0.000 0.974 59 Q CB 0.552 29.274 28.738 -0.026 0.000 1.115 59 Q HN 0.614 nan 8.270 nan 0.000 0.494 60 Q N 0.689 120.469 119.800 -0.034 0.000 2.322 60 Q HA 0.198 4.508 4.340 -0.051 0.000 0.256 60 Q C 0.445 176.429 176.000 -0.028 0.000 0.960 60 Q CA 0.033 55.821 55.803 -0.025 0.000 0.934 60 Q CB 1.169 29.895 28.738 -0.019 0.000 1.200 60 Q HN 0.228 nan 8.270 nan 0.000 0.435 61 R N 0.718 121.205 120.500 -0.020 0.000 2.105 61 R HA -0.167 4.143 4.340 -0.051 0.000 0.239 61 R C 2.064 178.355 176.300 -0.014 0.000 1.135 61 R CA 2.211 58.300 56.100 -0.018 0.000 0.967 61 R CB -0.053 30.239 30.300 -0.012 0.000 0.861 61 R HN 0.755 nan 8.270 nan 0.000 0.442 62 T N -1.518 113.031 114.554 -0.007 0.000 2.674 62 T HA -0.112 4.207 4.350 -0.051 0.000 0.265 62 T C 1.995 176.699 174.700 0.007 0.000 1.039 62 T CA 1.542 63.644 62.100 0.003 0.000 1.150 62 T CB -0.691 68.183 68.868 0.009 0.000 0.864 62 T HN -0.008 nan 8.240 nan 0.000 0.427 63 V N 1.923 121.835 119.914 -0.003 0.000 2.358 63 V HA -0.122 3.968 4.120 -0.051 0.000 0.246 63 V C 3.013 179.068 176.094 -0.065 0.000 1.047 63 V CA 1.787 64.080 62.300 -0.011 0.000 1.035 63 V CB -0.743 31.057 31.823 -0.039 0.000 0.658 63 V HN 0.438 nan 8.190 nan 0.000 0.452 64 R N -0.039 120.417 120.500 -0.074 0.000 2.073 64 R HA -0.131 4.178 4.340 -0.051 0.000 0.234 64 R C 2.617 178.888 176.300 -0.049 0.000 1.134 64 R CA 1.732 57.780 56.100 -0.086 0.000 0.952 64 R CB -0.551 29.708 30.300 -0.068 0.000 0.850 64 R HN 0.439 nan 8.270 nan 0.000 0.433 65 S N 1.209 116.896 115.700 -0.022 0.000 2.356 65 S HA -0.136 4.304 4.470 -0.051 0.000 0.223 65 S C 1.815 176.424 174.600 0.015 0.000 1.032 65 S CA 1.091 59.289 58.200 -0.003 0.000 1.005 65 S CB -0.256 62.946 63.200 0.003 0.000 0.867 65 S HN 0.162 nan 8.310 nan 0.000 0.449 66 L N 1.923 123.164 121.223 0.031 0.000 2.046 66 L HA 0.023 4.333 4.340 -0.051 0.000 0.208 66 L C 2.348 179.277 176.870 0.099 0.000 1.077 66 L CA 1.915 56.797 54.840 0.070 0.000 0.747 66 L CB -1.144 40.975 42.059 0.100 0.000 0.896 66 L HN 0.240 nan 8.230 nan 0.000 0.432 67 A N -0.521 122.338 122.820 0.065 0.000 1.908 67 A HA -0.194 4.096 4.320 -0.051 0.000 0.218 67 A C 2.282 179.886 177.584 0.033 0.000 1.181 67 A CA 2.078 54.144 52.037 0.048 0.000 0.627 67 A CB -0.940 17.917 19.000 -0.238 0.000 0.818 67 A HN 0.505 nan 8.150 nan 0.000 0.445 68 L N -0.530 120.695 121.223 0.002 0.000 2.017 68 L HA -0.212 4.097 4.340 -0.051 0.000 0.208 68 L C 2.159 179.045 176.870 0.027 0.000 1.073 68 L CA 1.579 56.422 54.840 0.006 0.000 0.745 68 L CB -0.616 41.440 42.059 -0.004 0.000 0.894 68 L HN 0.300 nan 8.230 nan 0.000 0.432 69 D N 0.044 120.466 120.400 0.036 0.000 2.117 69 D HA -0.144 4.465 4.640 -0.051 0.000 0.197 69 D C 2.263 178.597 176.300 0.058 0.000 0.987 69 D CA 1.288 55.314 54.000 0.043 0.000 0.829 69 D CB -0.078 40.748 40.800 0.044 0.000 0.961 69 D HN 0.318 nan 8.370 nan 0.000 0.460 70 I N 0.705 121.321 120.570 0.077 0.000 2.315 70 I HA -0.236 3.903 4.170 -0.051 0.000 0.248 70 I C 2.434 178.594 176.117 0.071 0.000 1.117 70 I CA 0.836 62.192 61.300 0.093 0.000 1.404 70 I CB -0.182 37.887 38.000 0.116 0.000 1.071 70 I HN -0.028 nan 8.210 nan 0.000 0.419 71 Q N 0.569 120.405 119.800 0.060 0.000 2.061 71 Q HA -0.205 4.105 4.340 -0.051 0.000 0.204 71 Q C 2.419 178.443 176.000 0.041 0.000 0.984 71 Q CA 1.506 57.335 55.803 0.044 0.000 0.846 71 Q CB -0.170 28.586 28.738 0.030 0.000 0.902 71 Q HN 0.532 nan 8.270 nan 0.000 0.421 72 L N -0.164 121.082 121.223 0.038 0.000 2.056 72 L HA -0.170 4.140 4.340 -0.051 0.000 0.207 72 L C 2.660 179.556 176.870 0.043 0.000 1.078 72 L CA 0.984 55.845 54.840 0.035 0.000 0.749 72 L CB -0.446 41.630 42.059 0.029 0.000 0.901 72 L HN 0.197 nan 8.230 nan 0.000 0.433 73 S N -0.738 114.990 115.700 0.047 0.000 2.368 73 S HA -0.215 4.224 4.470 -0.051 0.000 0.224 73 S C 1.987 176.625 174.600 0.062 0.000 1.029 73 S CA 1.215 59.445 58.200 0.051 0.000 0.988 73 S CB 0.009 63.239 63.200 0.051 0.000 0.838 73 S HN 0.315 nan 8.310 nan 0.000 0.462 74 Q N 1.027 120.855 119.800 0.047 0.000 2.079 74 Q HA 0.119 4.428 4.340 -0.051 0.000 0.200 74 Q C 2.337 178.434 176.000 0.162 0.000 0.974 74 Q CA 1.443 57.284 55.803 0.063 0.000 0.840 74 Q CB -0.294 28.427 28.738 -0.029 0.000 0.898 74 Q HN 0.513 nan 8.270 nan 0.000 0.430 75 R N -0.082 120.474 120.500 0.094 0.000 2.096 75 R HA -0.144 4.165 4.340 -0.051 0.000 0.235 75 R C 2.175 178.514 176.300 0.065 0.000 1.127 75 R CA 1.337 57.482 56.100 0.076 0.000 0.968 75 R CB -0.176 30.152 30.300 0.047 0.000 0.861 75 R HN 0.397 nan 8.270 nan 0.000 0.440 76 E N 1.020 121.257 120.200 0.061 0.000 2.077 76 E HA -0.257 4.063 4.350 -0.051 0.000 0.193 76 E C 1.827 178.454 176.600 0.044 0.000 0.989 76 E CA 1.365 57.791 56.400 0.043 0.000 0.800 76 E CB 0.138 29.863 29.700 0.041 0.000 0.746 76 E HN 0.403 nan 8.360 nan 0.000 0.452 77 Q N -0.412 119.440 119.800 0.087 0.000 2.172 77 Q HA -0.090 4.219 4.340 -0.051 0.000 0.200 77 Q C 2.237 178.222 176.000 -0.024 0.000 0.964 77 Q CA 1.285 57.121 55.803 0.056 0.000 0.855 77 Q CB 0.006 28.840 28.738 0.159 0.000 0.918 77 Q HN 0.380 nan 8.270 nan 0.000 0.444 78 M N -0.097 119.524 119.600 0.035 0.000 2.117 78 M HA -0.183 4.266 4.480 -0.051 0.000 0.262 78 M C 2.057 178.329 176.300 -0.047 0.000 1.065 78 M CA 1.537 56.823 55.300 -0.023 0.000 1.114 78 M CB -0.194 32.431 32.600 0.042 0.000 1.361 78 M HN 0.095 nan 8.290 nan 0.000 0.408 79 R N 0.066 120.552 120.500 -0.023 0.000 2.096 79 R HA -0.165 4.144 4.340 -0.051 0.000 0.235 79 R C 2.188 178.448 176.300 -0.067 0.000 1.127 79 R CA 1.451 57.528 56.100 -0.038 0.000 0.968 79 R CB -0.399 29.889 30.300 -0.020 0.000 0.861 79 R HN 0.571 nan 8.270 nan 0.000 0.440 80 Q N -0.004 119.755 119.800 -0.068 0.000 2.084 80 Q HA -0.113 4.197 4.340 -0.051 0.000 0.202 80 Q C 2.145 178.054 176.000 -0.152 0.000 0.978 80 Q CA 1.461 57.209 55.803 -0.092 0.000 0.844 80 Q CB -0.040 28.659 28.738 -0.065 0.000 0.898 80 Q HN 0.371 nan 8.270 nan 0.000 0.426 81 M N 0.151 119.652 119.600 -0.166 0.000 2.200 81 M HA -0.147 4.303 4.480 -0.051 0.000 0.265 81 M C 1.762 177.923 176.300 -0.231 0.000 1.066 81 M CA 1.313 56.478 55.300 -0.225 0.000 1.127 81 M CB -0.070 32.387 32.600 -0.239 0.000 1.379 81 M HN 0.157 nan 8.290 nan 0.000 0.420 82 E N 0.612 120.714 120.200 -0.163 0.000 2.085 82 E HA -0.186 4.134 4.350 -0.051 0.000 0.194 82 E C 2.098 178.593 176.600 -0.173 0.000 0.994 82 E CA 1.429 57.745 56.400 -0.140 0.000 0.801 82 E CB -0.185 29.463 29.700 -0.087 0.000 0.743 82 E HN 0.512 nan 8.360 nan 0.000 0.453 83 A N 0.853 123.569 122.820 -0.174 0.000 1.902 83 A HA -0.209 4.081 4.320 -0.051 0.000 0.217 83 A C 2.151 179.553 177.584 -0.302 0.000 1.181 83 A CA 1.490 53.419 52.037 -0.180 0.000 0.623 83 A CB -0.462 18.456 19.000 -0.137 0.000 0.818 83 A HN 0.137 nan 8.150 nan 0.000 0.443 84 M N -0.504 118.827 119.600 -0.449 0.000 2.067 84 M HA -0.118 4.332 4.480 -0.051 0.000 0.260 84 M C 2.144 177.826 176.300 -1.030 0.000 1.069 84 M CA 1.527 56.288 55.300 -0.898 0.000 1.117 84 M CB -0.629 31.295 32.600 -1.125 0.000 1.334 84 M HN 0.339 nan 8.290 nan 0.000 0.407 85 L N -0.176 120.667 121.223 -0.633 0.000 2.042 85 L HA -0.166 4.143 4.340 -0.051 0.000 0.210 85 L C 2.744 179.518 176.870 -0.161 0.000 1.076 85 L CA 1.463 56.117 54.840 -0.309 0.000 0.749 85 L CB -1.474 40.494 42.059 -0.152 0.000 0.893 85 L HN 0.470 nan 8.230 nan 0.000 0.432 86 G N -0.189 108.509 108.800 -0.169 0.000 2.446 86 G HA2 -0.253 3.677 3.960 -0.051 0.000 0.217 86 G HA3 -0.253 3.677 3.960 -0.051 0.000 0.217 86 G C 1.729 176.597 174.900 -0.055 0.000 1.168 86 G CA 0.532 45.580 45.100 -0.085 0.000 0.771 86 G HN 0.289 nan 8.290 nan 0.000 0.551 87 R N -0.908 119.520 120.500 -0.121 0.000 2.096 87 R HA -0.080 4.230 4.340 -0.051 0.000 0.235 87 R C 2.241 178.639 176.300 0.163 0.000 1.127 87 R CA 1.291 57.380 56.100 -0.019 0.000 0.968 87 R CB -0.234 30.029 30.300 -0.062 0.000 0.861 87 R HN 0.454 nan 8.270 nan 0.000 0.440 88 W N 0.031 121.328 121.300 -0.004 0.000 3.047 88 W HA 0.214 4.842 4.660 -0.054 0.000 0.250 88 W C 1.023 177.539 176.519 -0.006 0.000 1.314 88 W CA 0.695 58.037 57.345 -0.005 0.000 1.540 88 W CB -0.654 28.802 29.460 -0.006 0.000 1.127 88 W HN 0.302 nan 8.180 nan 0.000 0.679 89 G N 1.491 110.406 108.800 0.192 0.000 2.273 89 G HA2 -0.251 3.679 3.960 -0.051 0.000 0.280 89 G HA3 -0.251 3.679 3.960 -0.051 0.000 0.280 89 G C 0.163 175.131 174.900 0.113 0.000 1.047 89 G CA -0.048 45.119 45.100 0.112 0.000 0.869 89 G HN 0.167 nan 8.290 nan 0.000 0.502 90 Q N -0.159 119.725 119.800 0.140 0.000 2.309 90 Q HA 0.504 4.813 4.340 -0.051 0.000 0.264 90 Q C -2.017 174.024 176.000 0.069 0.000 1.008 90 Q CA -1.666 54.211 55.803 0.123 0.000 0.853 90 Q CB 2.624 31.489 28.738 0.211 0.000 1.314 90 Q HN 0.357 nan 8.270 nan 0.000 0.448 91 P HA 0.294 nan 4.420 nan 0.000 0.276 91 P C -2.549 174.767 177.300 0.027 0.000 1.261 91 P CA -1.383 61.736 63.100 0.031 0.000 0.800 91 P CB -0.409 31.309 31.700 0.030 0.000 1.066 92 P HA 0.090 nan 4.420 nan 0.000 0.270 92 P C 0.552 177.870 177.300 0.030 0.000 1.223 92 P CA 0.231 63.340 63.100 0.016 0.000 0.785 92 P CB -0.036 31.672 31.700 0.014 0.000 0.923 93 G N 1.262 110.085 108.800 0.040 0.000 2.614 93 G HA2 0.130 4.060 3.960 -0.051 0.000 0.239 93 G HA3 0.130 4.060 3.960 -0.051 0.000 0.239 93 G C -0.439 174.502 174.900 0.068 0.000 1.240 93 G CA -0.349 44.788 45.100 0.061 0.000 0.842 93 G HN 0.438 nan 8.290 nan 0.000 0.584 94 E N 1.141 121.385 120.200 0.073 0.000 2.437 94 E HA 0.218 4.538 4.350 -0.051 0.000 0.263 94 E C -2.124 174.528 176.600 0.086 0.000 1.030 94 E CA -0.713 55.730 56.400 0.071 0.000 0.934 94 E CB -0.305 29.438 29.700 0.072 0.000 0.943 94 E HN 0.229 nan 8.360 nan 0.000 0.444 95 P HA -0.021 nan 4.420 nan 0.000 0.266 95 P C -0.400 176.939 177.300 0.064 0.000 1.195 95 P CA 0.221 63.355 63.100 0.058 0.000 0.768 95 P CB 0.376 32.099 31.700 0.040 0.000 0.838 96 I N 1.265 121.862 120.570 0.045 0.000 2.588 96 I HA 0.007 4.146 4.170 -0.051 0.000 0.283 96 I C 1.197 177.334 176.117 0.033 0.000 1.119 96 I CA -0.030 61.282 61.300 0.019 0.000 1.419 96 I CB 0.349 38.323 38.000 -0.045 0.000 1.394 96 I HN 0.393 nan 8.210 nan 0.000 0.562 97 S N 6.024 121.758 115.700 0.057 0.000 2.579 97 S HA 0.191 4.630 4.470 -0.051 0.000 0.275 97 S C -1.771 172.820 174.600 -0.015 0.000 1.345 97 S CA -1.009 57.198 58.200 0.013 0.000 1.031 97 S CB 0.976 64.160 63.200 -0.026 0.000 0.892 97 S HN 0.406 nan 8.310 nan 0.000 0.529 98 P HA -0.162 nan 4.420 nan 0.000 0.216 98 P C 1.478 178.749 177.300 -0.048 0.000 1.153 98 P CA 1.435 64.516 63.100 -0.032 0.000 0.858 98 P CB 0.045 31.726 31.700 -0.032 0.000 0.789 99 E N -1.124 119.008 120.200 -0.114 0.000 2.072 99 E HA -0.230 4.090 4.350 -0.051 0.000 0.191 99 E C 1.789 178.348 176.600 -0.069 0.000 0.985 99 E CA 1.129 57.448 56.400 -0.135 0.000 0.801 99 E CB -0.345 29.203 29.700 -0.253 0.000 0.750 99 E HN 0.417 nan 8.360 nan 0.000 0.452 100 H N -0.649 118.414 119.070 -0.013 0.000 2.395 100 H HA 0.025 4.580 4.556 -0.001 0.000 0.299 100 H C 2.083 177.392 175.328 -0.032 0.000 1.070 100 H CA 0.689 56.723 56.048 -0.024 0.000 1.356 100 H CB 0.108 29.847 29.762 -0.038 0.000 1.401 100 H HN 0.268 nan 8.280 nan 0.000 0.524 101 A N 1.347 124.213 122.820 0.076 0.000 1.908 101 A HA -0.249 4.041 4.320 -0.051 0.000 0.218 101 A C 2.227 179.833 177.584 0.036 0.000 1.181 101 A CA 1.778 53.835 52.037 0.033 0.000 0.627 101 A CB -0.586 18.418 19.000 0.006 0.000 0.818 101 A HN 0.360 nan 8.150 nan 0.000 0.445 102 R N -0.824 119.695 120.500 0.031 0.000 2.083 102 R HA -0.132 4.177 4.340 -0.051 0.000 0.237 102 R C 2.175 178.504 176.300 0.049 0.000 1.137 102 R CA 2.042 58.160 56.100 0.030 0.000 0.951 102 R CB -0.340 29.969 30.300 0.015 0.000 0.851 102 R HN 0.560 nan 8.270 nan 0.000 0.434 103 M N -0.200 119.441 119.600 0.068 0.000 2.213 103 M HA -0.156 4.294 4.480 -0.051 0.000 0.263 103 M C 2.061 178.404 176.300 0.071 0.000 1.062 103 M CA 1.596 56.941 55.300 0.074 0.000 1.105 103 M CB -0.072 32.590 32.600 0.104 0.000 1.385 103 M HN 0.221 nan 8.290 nan 0.000 0.417 104 M N -0.397 119.254 119.600 0.084 0.000 2.686 104 M HA 0.039 4.489 4.480 -0.051 0.000 0.246 104 M C 1.249 177.664 176.300 0.192 0.000 1.096 104 M CA 0.847 56.223 55.300 0.125 0.000 1.076 104 M CB -0.318 32.385 32.600 0.172 0.000 1.504 104 M HN 0.595 nan 8.290 nan 0.000 0.524 105 G N 0.701 109.567 108.800 0.110 0.000 2.179 105 G HA2 -0.266 3.663 3.960 -0.051 0.000 0.260 105 G HA3 -0.266 3.663 3.960 -0.051 0.000 0.260 105 G C 0.192 175.128 174.900 0.060 0.000 0.977 105 G CA -0.115 45.042 45.100 0.095 0.000 0.641 105 G HN 0.417 nan 8.290 nan 0.000 0.533 106 M N 1.040 120.640 119.600 0.000 0.000 2.245 106 M HA 0.489 4.938 4.480 -0.051 0.000 0.330 106 M C 1.092 177.397 176.300 0.009 0.000 1.098 106 M CA 0.479 55.754 55.300 -0.041 0.000 1.172 106 M CB 0.723 33.263 32.600 -0.100 0.000 1.467 106 M HN 0.482 nan 8.290 nan 0.000 0.454 107 A N 2.143 124.971 122.820 0.014 0.000 2.407 107 A HA 0.406 4.695 4.320 -0.051 0.000 0.248 107 A C 0.404 177.988 177.584 0.001 0.000 1.082 107 A CA -0.544 51.496 52.037 0.006 0.000 0.785 107 A CB 0.121 19.120 19.000 -0.003 0.000 1.020 107 A HN 0.892 nan 8.150 nan 0.000 0.489 108 S N 0.768 116.469 115.700 0.002 0.000 2.608 108 S HA 0.129 4.568 4.470 -0.051 0.000 0.261 108 S C 1.003 175.602 174.600 -0.000 0.000 1.314 108 S CA 0.468 58.668 58.200 -0.001 0.000 0.992 108 S CB 0.699 63.898 63.200 -0.001 0.000 0.935 108 S HN 0.850 nan 8.310 nan 0.000 0.564 109 E N 1.063 121.262 120.200 -0.001 0.000 2.086 109 E HA -0.247 4.073 4.350 -0.051 0.000 0.200 109 E C 2.151 178.751 176.600 0.001 0.000 1.012 109 E CA 1.568 57.968 56.400 -0.000 0.000 0.812 109 E CB -0.709 28.991 29.700 -0.002 0.000 0.743 109 E HN 0.821 nan 8.360 nan 0.000 0.453 110 A N 0.732 123.552 122.820 0.000 0.000 1.902 110 A HA -0.237 4.053 4.320 -0.051 0.000 0.217 110 A C 1.965 179.551 177.584 0.003 0.000 1.181 110 A CA 1.785 53.823 52.037 0.001 0.000 0.623 110 A CB -0.562 18.438 19.000 0.000 0.000 0.818 110 A HN 0.373 nan 8.150 nan 0.000 0.443 111 E N -0.455 119.747 120.200 0.004 0.000 2.077 111 E HA -0.118 4.201 4.350 -0.051 0.000 0.193 111 E C 1.993 178.599 176.600 0.011 0.000 0.989 111 E CA 1.263 57.667 56.400 0.006 0.000 0.800 111 E CB -0.250 29.453 29.700 0.004 0.000 0.746 111 E HN 0.398 nan 8.360 nan 0.000 0.452 112 V N 1.371 121.290 119.914 0.009 0.000 2.343 112 V HA -0.278 3.812 4.120 -0.051 0.000 0.247 112 V C 2.333 178.434 176.094 0.012 0.000 1.051 112 V CA 1.833 64.141 62.300 0.013 0.000 1.036 112 V CB -0.721 31.106 31.823 0.007 0.000 0.654 112 V HN 0.325 nan 8.190 nan 0.000 0.451 113 A N 0.583 123.407 122.820 0.007 0.000 1.978 113 A HA -0.114 4.175 4.320 -0.051 0.000 0.220 113 A C 2.402 179.989 177.584 0.005 0.000 1.170 113 A CA 1.843 53.883 52.037 0.004 0.000 0.636 113 A CB -1.165 17.836 19.000 0.002 0.000 0.810 113 A HN 0.552 nan 8.150 nan 0.000 0.448 114 G N -0.032 108.773 108.800 0.009 0.000 2.450 114 G HA2 -0.180 3.749 3.960 -0.051 0.000 0.220 114 G HA3 -0.180 3.749 3.960 -0.051 0.000 0.220 114 G C 1.424 176.332 174.900 0.013 0.000 1.130 114 G CA 1.001 46.107 45.100 0.010 0.000 0.760 114 G HN 0.484 nan 8.290 nan 0.000 0.557 115 L N 0.645 121.879 121.223 0.020 0.000 2.265 115 L HA -0.020 4.289 4.340 -0.051 0.000 0.215 115 L C 2.713 179.581 176.870 -0.002 0.000 1.117 115 L CA 0.908 55.760 54.840 0.021 0.000 0.782 115 L CB -0.107 41.977 42.059 0.041 0.000 0.914 115 L HN 0.165 nan 8.230 nan 0.000 0.441 116 S N -1.477 114.221 115.700 -0.004 0.000 2.492 116 S HA -0.038 4.402 4.470 -0.051 0.000 0.218 116 S C 1.901 176.495 174.600 -0.009 0.000 1.016 116 S CA 1.024 59.217 58.200 -0.012 0.000 0.916 116 S CB 0.237 63.430 63.200 -0.011 0.000 0.791 116 S HN 0.606 nan 8.310 nan 0.000 0.513 117 T N -0.670 113.881 114.554 -0.005 0.000 3.000 117 T HA 0.388 4.708 4.350 -0.051 0.000 0.248 117 T C 0.581 175.279 174.700 -0.003 0.000 1.034 117 T CA -0.190 61.907 62.100 -0.004 0.000 1.060 117 T CB -0.288 68.578 68.868 -0.002 0.000 0.983 117 T HN 0.083 nan 8.240 nan 0.000 0.482 118 L N 2.335 123.558 121.223 -0.000 0.000 2.464 118 L HA 0.383 4.692 4.340 -0.051 0.000 0.264 118 L C -2.196 174.673 176.870 -0.002 0.000 1.199 118 L CA -2.376 52.464 54.840 0.001 0.000 0.818 118 L CB 0.012 42.074 42.059 0.006 0.000 1.102 118 L HN 0.008 nan 8.230 nan 0.000 0.473 119 P HA -0.066 nan 4.420 nan 0.000 0.265 119 P C 0.838 178.136 177.300 -0.004 0.000 1.187 119 P CA -0.083 63.015 63.100 -0.004 0.000 0.766 119 P CB 0.501 32.199 31.700 -0.002 0.000 0.820 120 V N 2.881 122.790 119.914 -0.009 0.000 2.324 120 V HA -0.288 3.802 4.120 -0.051 0.000 0.250 120 V C 1.884 177.973 176.094 -0.007 0.000 1.060 120 V CA 2.172 64.465 62.300 -0.013 0.000 1.042 120 V CB -1.227 30.584 31.823 -0.021 0.000 0.650 120 V HN 0.587 nan 8.190 nan 0.000 0.450 121 E N 0.247 120.445 120.200 -0.003 0.000 2.110 121 E HA -0.234 4.085 4.350 -0.051 0.000 0.193 121 E C 2.146 178.752 176.600 0.010 0.000 0.988 121 E CA 1.216 57.618 56.400 0.002 0.000 0.804 121 E CB -0.416 29.285 29.700 0.001 0.000 0.745 121 E HN 0.676 nan 8.360 nan 0.000 0.458 122 Q N 0.187 119.993 119.800 0.009 0.000 2.123 122 Q HA 0.028 4.338 4.340 -0.051 0.000 0.199 122 Q C 2.267 178.282 176.000 0.024 0.000 0.966 122 Q CA 1.200 57.011 55.803 0.014 0.000 0.845 122 Q CB -0.197 28.547 28.738 0.009 0.000 0.907 122 Q HN 0.361 nan 8.270 nan 0.000 0.439 123 A N 1.351 124.183 122.820 0.020 0.000 1.933 123 A HA -0.238 4.052 4.320 -0.051 0.000 0.218 123 A C 1.795 179.417 177.584 0.063 0.000 1.175 123 A CA 1.510 53.566 52.037 0.031 0.000 0.628 123 A CB -0.355 18.650 19.000 0.008 0.000 0.814 123 A HN 0.327 nan 8.150 nan 0.000 0.444 124 E N -0.481 119.745 120.200 0.044 0.000 2.077 124 E HA -0.182 4.137 4.350 -0.051 0.000 0.193 124 E C 2.344 179.023 176.600 0.131 0.000 0.989 124 E CA 1.216 57.663 56.400 0.078 0.000 0.800 124 E CB -0.164 29.556 29.700 0.033 0.000 0.746 124 E HN 0.541 nan 8.360 nan 0.000 0.452 125 R N 0.423 120.967 120.500 0.073 0.000 2.075 125 R HA -0.105 4.205 4.340 -0.051 0.000 0.232 125 R C 2.451 178.779 176.300 0.048 0.000 1.126 125 R CA 0.927 57.059 56.100 0.053 0.000 0.963 125 R CB -0.107 30.209 30.300 0.028 0.000 0.858 125 R HN 0.140 nan 8.270 nan 0.000 0.435 126 Q N 0.087 119.921 119.800 0.056 0.000 2.084 126 Q HA -0.175 4.135 4.340 -0.051 0.000 0.202 126 Q C 1.896 177.927 176.000 0.051 0.000 0.978 126 Q CA 1.378 57.206 55.803 0.041 0.000 0.844 126 Q CB -0.327 28.437 28.738 0.043 0.000 0.898 126 Q HN 0.295 nan 8.270 nan 0.000 0.426 127 F N 1.080 121.006 119.950 -0.041 0.000 2.091 127 F HA -0.232 4.265 4.527 -0.050 0.000 0.299 127 F C 1.931 177.689 175.800 -0.070 0.000 1.103 127 F CA 1.320 59.286 58.000 -0.057 0.000 1.228 127 F CB -0.365 38.602 39.000 -0.056 0.000 0.984 127 F HN -0.007 nan 8.300 nan 0.000 0.477 128 L N -0.001 121.105 121.223 -0.195 0.000 2.027 128 L HA -0.166 4.143 4.340 -0.051 0.000 0.206 128 L C 2.725 179.443 176.870 -0.252 0.000 1.074 128 L CA 1.431 56.088 54.840 -0.305 0.000 0.745 128 L CB -0.700 41.311 42.059 -0.079 0.000 0.898 128 L HN 0.039 nan 8.230 nan 0.000 0.433 129 R N 0.050 120.469 120.500 -0.135 0.000 2.081 129 R HA -0.138 4.172 4.340 -0.051 0.000 0.235 129 R C 2.300 178.531 176.300 -0.116 0.000 1.131 129 R CA 1.266 57.308 56.100 -0.097 0.000 0.960 129 R CB -0.477 29.795 30.300 -0.047 0.000 0.856 129 R HN 0.321 nan 8.270 nan 0.000 0.436 130 L N -0.172 120.968 121.223 -0.138 0.000 2.056 130 L HA -0.143 4.166 4.340 -0.051 0.000 0.207 130 L C 2.553 179.321 176.870 -0.171 0.000 1.078 130 L CA 0.909 55.679 54.840 -0.117 0.000 0.749 130 L CB -0.249 41.755 42.059 -0.093 0.000 0.901 130 L HN 0.184 nan 8.230 nan 0.000 0.433 131 M N -0.056 119.315 119.600 -0.382 0.000 2.200 131 M HA -0.115 4.334 4.480 -0.051 0.000 0.265 131 M C 2.032 178.127 176.300 -0.341 0.000 1.066 131 M CA 1.685 56.697 55.300 -0.479 0.000 1.127 131 M CB -0.200 31.881 32.600 -0.865 0.000 1.379 131 M HN 0.057 nan 8.290 nan 0.000 0.420 132 I N -0.792 119.616 120.570 -0.270 0.000 2.179 132 I HA -0.329 3.810 4.170 -0.051 0.000 0.242 132 I C 2.580 178.698 176.117 0.003 0.000 1.088 132 I CA 1.498 62.718 61.300 -0.133 0.000 1.357 132 I CB -0.495 37.445 38.000 -0.101 0.000 1.051 132 I HN 0.311 nan 8.210 nan 0.000 0.409 133 R N -0.012 120.493 120.500 0.008 0.000 2.081 133 R HA -0.241 4.068 4.340 -0.051 0.000 0.235 133 R C 2.655 179.034 176.300 0.133 0.000 1.131 133 R CA 1.563 57.697 56.100 0.056 0.000 0.960 133 R CB -0.453 29.867 30.300 0.033 0.000 0.856 133 R HN 0.458 nan 8.270 nan 0.000 0.436 134 H N -0.244 118.853 119.070 0.046 0.000 2.319 134 H HA -0.175 4.349 4.556 -0.054 0.000 0.299 134 H C 1.507 177.037 175.328 0.336 0.000 1.092 134 H CA 2.307 58.441 56.048 0.142 0.000 1.302 134 H CB -0.144 29.645 29.762 0.045 0.000 1.373 134 H HN 0.351 nan 8.280 nan 0.000 0.497 135 H N 0.604 119.802 119.070 0.215 0.000 2.389 135 H HA -0.030 4.494 4.556 -0.054 0.000 0.299 135 H C 2.582 177.934 175.328 0.040 0.000 1.081 135 H CA 1.309 57.431 56.048 0.122 0.000 1.345 135 H CB -0.110 29.712 29.762 0.100 0.000 1.393 135 H HN 0.516 nan 8.280 nan 0.000 0.520 136 Q N -0.678 119.222 119.800 0.166 0.000 2.084 136 Q HA -0.094 4.216 4.340 -0.051 0.000 0.202 136 Q C 2.538 178.566 176.000 0.046 0.000 0.978 136 Q CA 1.266 57.119 55.803 0.083 0.000 0.844 136 Q CB -0.212 28.565 28.738 0.065 0.000 0.898 136 Q HN 0.546 nan 8.270 nan 0.000 0.426 137 G N 0.641 109.474 108.800 0.055 0.000 2.402 137 G HA2 -0.207 3.722 3.960 -0.051 0.000 0.216 137 G HA3 -0.207 3.722 3.960 -0.051 0.000 0.216 137 G C 1.496 176.320 174.900 -0.126 0.000 1.162 137 G CA 0.777 45.888 45.100 0.018 0.000 0.777 137 G HN 0.415 nan 8.290 nan 0.000 0.539 138 A N 0.264 122.945 122.820 -0.232 0.000 1.883 138 A HA 0.029 4.319 4.320 -0.051 0.000 0.217 138 A C 2.608 180.127 177.584 -0.109 0.000 1.186 138 A CA 1.905 53.734 52.037 -0.347 0.000 0.624 138 A CB -0.727 18.097 19.000 -0.293 0.000 0.822 138 A HN 0.258 nan 8.150 nan 0.000 0.444 139 V N -0.188 119.698 119.914 -0.046 0.000 2.343 139 V HA -0.256 3.833 4.120 -0.051 0.000 0.247 139 V C 3.032 179.126 176.094 0.001 0.000 1.051 139 V CA 1.988 64.285 62.300 -0.004 0.000 1.036 139 V CB -1.181 30.649 31.823 0.012 0.000 0.654 139 V HN 0.623 nan 8.190 nan 0.000 0.451 140 A N -0.978 121.838 122.820 -0.006 0.000 1.969 140 A HA -0.162 4.128 4.320 -0.051 0.000 0.218 140 A C 2.191 179.780 177.584 0.008 0.000 1.169 140 A CA 1.834 53.871 52.037 0.001 0.000 0.635 140 A CB -0.435 18.568 19.000 0.005 0.000 0.810 140 A HN 0.512 nan 8.150 nan 0.000 0.445 141 M N -1.085 118.521 119.600 0.011 0.000 2.419 141 M HA -0.048 4.402 4.480 -0.051 0.000 0.264 141 M C 1.641 178.027 176.300 0.143 0.000 1.082 141 M CA 1.326 56.672 55.300 0.077 0.000 1.119 141 M CB -0.094 32.548 32.600 0.070 0.000 1.398 141 M HN 0.389 nan 8.290 nan 0.000 0.453 142 T N 0.526 115.147 114.554 0.112 0.000 3.031 142 T HA 0.132 4.452 4.350 -0.051 0.000 0.254 142 T C 1.797 176.449 174.700 -0.079 0.000 1.060 142 T CA 0.419 62.562 62.100 0.072 0.000 1.135 142 T CB 0.021 68.992 68.868 0.171 0.000 0.896 142 T HN 0.258 nan 8.240 nan 0.000 0.472 143 L N 1.145 122.344 121.223 -0.039 0.000 2.043 143 L HA -0.097 4.213 4.340 -0.051 0.000 0.212 143 L C -0.566 176.253 176.870 -0.085 0.000 1.075 143 L CA 1.573 56.382 54.840 -0.052 0.000 0.752 143 L CB -1.605 40.438 42.059 -0.027 0.000 0.891 143 L HN 0.193 nan 8.230 nan 0.000 0.432 144 P HA -0.148 nan 4.420 nan 0.000 0.222 144 P C 1.562 178.763 177.300 -0.166 0.000 1.147 144 P CA 1.139 64.175 63.100 -0.106 0.000 0.790 144 P CB 0.012 31.661 31.700 -0.084 0.000 0.780 145 M N -1.839 117.595 119.600 -0.276 0.000 2.619 145 M HA 0.051 4.501 4.480 -0.051 0.000 0.251 145 M C 1.720 177.884 176.300 -0.227 0.000 1.106 145 M CA 0.820 55.901 55.300 -0.365 0.000 1.086 145 M CB -1.107 31.012 32.600 -0.802 0.000 1.465 145 M HN 0.062 nan 8.290 nan 0.000 0.506 146 L N -0.443 120.687 121.223 -0.155 0.000 2.201 146 L HA -0.137 4.172 4.340 -0.051 0.000 0.212 146 L C 0.665 177.489 176.870 -0.076 0.000 1.105 146 L CA 0.772 55.555 54.840 -0.095 0.000 0.775 146 L CB -0.383 41.637 42.059 -0.064 0.000 0.913 146 L HN 0.228 nan 8.230 nan 0.000 0.440 151 R N 1.289 121.770 120.500 -0.032 0.000 2.523 151 R HA 0.091 4.400 4.340 -0.051 0.000 0.281 151 R C -1.650 174.669 176.300 0.031 0.000 0.969 151 R CA -0.124 55.973 56.100 -0.004 0.000 1.093 151 R CB 0.258 30.555 30.300 -0.005 0.000 0.917 151 R HN 0.389 nan 8.270 nan 0.000 0.408 152 P HA -0.265 nan 4.420 nan 0.000 0.216 152 P C 0.468 177.802 177.300 0.057 0.000 1.157 152 P CA 2.114 65.234 63.100 0.034 0.000 0.880 152 P CB 0.003 31.721 31.700 0.030 0.000 0.791 153 E N -0.823 119.431 120.200 0.091 0.000 2.204 153 E HA -0.099 4.221 4.350 -0.051 0.000 0.194 153 E C 1.662 178.337 176.600 0.125 0.000 0.989 153 E CA 1.047 57.509 56.400 0.104 0.000 0.824 153 E CB -1.000 28.779 29.700 0.132 0.000 0.756 153 E HN 0.061 nan 8.360 nan 0.000 0.477 154 V N 1.633 121.642 119.914 0.159 0.000 2.407 154 V HA -0.209 3.881 4.120 -0.051 0.000 0.245 154 V C 2.454 178.596 176.094 0.080 0.000 1.041 154 V CA 1.992 64.396 62.300 0.174 0.000 1.040 154 V CB -0.483 31.458 31.823 0.198 0.000 0.671 154 V HN 0.333 nan 8.190 nan 0.000 0.455 155 E N 0.372 120.592 120.200 0.034 0.000 2.077 155 E HA -0.244 4.076 4.350 -0.051 0.000 0.193 155 E C 2.463 179.075 176.600 0.020 0.000 0.989 155 E CA 1.335 57.735 56.400 0.000 0.000 0.800 155 E CB -0.014 29.681 29.700 -0.008 0.000 0.746 155 E HN 0.506 nan 8.360 nan 0.000 0.452 156 R N 0.015 120.536 120.500 0.037 0.000 2.092 156 R HA -0.126 4.183 4.340 -0.051 0.000 0.231 156 R C 2.587 178.916 176.300 0.047 0.000 1.119 156 R CA 1.012 57.134 56.100 0.036 0.000 0.970 156 R CB -0.360 29.960 30.300 0.034 0.000 0.864 156 R HN 0.218 nan 8.270 nan 0.000 0.440 157 L N 0.877 122.140 121.223 0.067 0.000 2.017 157 L HA -0.099 4.211 4.340 -0.051 0.000 0.208 157 L C 2.262 179.198 176.870 0.111 0.000 1.073 157 L CA 1.988 56.877 54.840 0.083 0.000 0.745 157 L CB -0.611 41.511 42.059 0.106 0.000 0.894 157 L HN 0.103 nan 8.230 nan 0.000 0.432 158 A N -0.362 122.530 122.820 0.119 0.000 1.883 158 A HA -0.235 4.055 4.320 -0.051 0.000 0.217 158 A C 2.463 180.083 177.584 0.061 0.000 1.186 158 A CA 1.908 54.007 52.037 0.104 0.000 0.624 158 A CB -0.617 18.364 19.000 -0.033 0.000 0.822 158 A HN 0.512 nan 8.150 nan 0.000 0.444 159 R N -0.758 119.763 120.500 0.035 0.000 2.096 159 R HA -0.165 4.144 4.340 -0.051 0.000 0.235 159 R C 2.506 178.828 176.300 0.037 0.000 1.127 159 R CA 1.788 57.903 56.100 0.026 0.000 0.968 159 R CB -0.304 30.006 30.300 0.017 0.000 0.861 159 R HN 0.715 nan 8.270 nan 0.000 0.440 160 Q N 0.183 120.010 119.800 0.046 0.000 2.079 160 Q HA -0.127 4.182 4.340 -0.051 0.000 0.200 160 Q C 2.156 178.191 176.000 0.059 0.000 0.974 160 Q CA 1.321 57.153 55.803 0.048 0.000 0.840 160 Q CB -0.091 28.676 28.738 0.047 0.000 0.898 160 Q HN 0.363 nan 8.270 nan 0.000 0.430 161 I N -0.059 120.558 120.570 0.079 0.000 2.163 161 I HA -0.291 3.849 4.170 -0.051 0.000 0.243 161 I C 2.193 178.341 176.117 0.051 0.000 1.085 161 I CA 0.985 62.341 61.300 0.094 0.000 1.347 161 I CB -0.310 37.773 38.000 0.138 0.000 1.044 161 I HN 0.056 nan 8.210 nan 0.000 0.408 162 V N 0.270 120.213 119.914 0.048 0.000 2.295 162 V HA -0.241 3.848 4.120 -0.051 0.000 0.246 162 V C 2.420 178.529 176.094 0.025 0.000 1.049 162 V CA 1.577 63.894 62.300 0.029 0.000 1.024 162 V CB -0.398 31.439 31.823 0.024 0.000 0.648 162 V HN 0.233 nan 8.190 nan 0.000 0.447 163 V N -0.148 119.783 119.914 0.028 0.000 2.295 163 V HA -0.287 3.802 4.120 -0.051 0.000 0.246 163 V C 2.585 178.697 176.094 0.031 0.000 1.049 163 V CA 2.741 65.058 62.300 0.028 0.000 1.024 163 V CB -0.943 30.896 31.823 0.027 0.000 0.648 163 V HN 0.615 nan 8.190 nan 0.000 0.447 164 T N -0.947 113.625 114.554 0.030 0.000 2.777 164 T HA -0.189 4.130 4.350 -0.051 0.000 0.266 164 T C 1.980 176.696 174.700 0.026 0.000 1.040 164 T CA 1.198 63.316 62.100 0.030 0.000 1.141 164 T CB -0.240 68.646 68.868 0.029 0.000 0.868 164 T HN 0.381 nan 8.240 nan 0.000 0.444 165 Q N 1.017 120.806 119.800 -0.018 0.000 2.084 165 Q HA 0.033 4.343 4.340 -0.051 0.000 0.202 165 Q C 2.502 178.565 176.000 0.105 0.000 0.978 165 Q CA 1.260 57.039 55.803 -0.040 0.000 0.844 165 Q CB -0.382 28.293 28.738 -0.106 0.000 0.898 165 Q HN 0.474 nan 8.270 nan 0.000 0.426 166 R N -0.279 120.259 120.500 0.063 0.000 2.081 166 R HA -0.100 4.210 4.340 -0.051 0.000 0.235 166 R C 2.327 178.667 176.300 0.066 0.000 1.131 166 R CA 1.299 57.437 56.100 0.063 0.000 0.960 166 R CB -0.603 29.721 30.300 0.040 0.000 0.856 166 R HN 0.370 nan 8.270 nan 0.000 0.436 167 G N 0.951 109.787 108.800 0.061 0.000 2.421 167 G HA2 -0.268 3.662 3.960 -0.051 0.000 0.216 167 G HA3 -0.268 3.662 3.960 -0.051 0.000 0.216 167 G C 1.139 176.080 174.900 0.069 0.000 1.171 167 G CA 0.627 45.761 45.100 0.056 0.000 0.775 167 G HN 0.360 nan 8.290 nan 0.000 0.543 168 E N -0.027 120.239 120.200 0.111 0.000 2.106 168 E HA -0.032 4.287 4.350 -0.051 0.000 0.192 168 E C 2.517 179.155 176.600 0.063 0.000 0.984 168 E CA 0.404 56.873 56.400 0.116 0.000 0.806 168 E CB -0.132 29.706 29.700 0.229 0.000 0.750 168 E HN 0.478 nan 8.360 nan 0.000 0.458 169 I N 0.814 121.446 120.570 0.105 0.000 2.163 169 I HA -0.302 3.837 4.170 -0.051 0.000 0.243 169 I C 2.633 178.758 176.117 0.013 0.000 1.085 169 I CA 1.052 62.374 61.300 0.036 0.000 1.347 169 I CB -0.143 37.900 38.000 0.071 0.000 1.044 169 I HN -0.005 nan 8.210 nan 0.000 0.408 170 R N 0.717 121.234 120.500 0.028 0.000 2.081 170 R HA -0.137 4.173 4.340 -0.051 0.000 0.235 170 R C 2.257 178.564 176.300 0.011 0.000 1.131 170 R CA 2.126 58.237 56.100 0.018 0.000 0.960 170 R CB -0.841 29.472 30.300 0.023 0.000 0.856 170 R HN 0.250 nan 8.270 nan 0.000 0.436 171 T N 0.607 115.170 114.554 0.015 0.000 2.708 171 T HA -0.155 4.164 4.350 -0.051 0.000 0.266 171 T C 1.805 176.505 174.700 -0.001 0.000 1.037 171 T CA 1.851 63.959 62.100 0.012 0.000 1.146 171 T CB -0.160 68.721 68.868 0.021 0.000 0.865 171 T HN 0.219 nan 8.240 nan 0.000 0.435 172 M N 0.748 120.335 119.600 -0.022 0.000 2.159 172 M HA -0.101 4.349 4.480 -0.051 0.000 0.263 172 M C 2.346 178.625 176.300 -0.034 0.000 1.063 172 M CA 1.560 56.832 55.300 -0.047 0.000 1.110 172 M CB -0.465 32.059 32.600 -0.127 0.000 1.374 172 M HN 0.325 nan 8.290 nan 0.000 0.411 173 E N 0.064 120.248 120.200 -0.026 0.000 2.110 173 E HA -0.131 4.189 4.350 -0.051 0.000 0.193 173 E C 2.137 178.734 176.600 -0.006 0.000 0.988 173 E CA 1.116 57.506 56.400 -0.016 0.000 0.804 173 E CB -0.290 29.405 29.700 -0.009 0.000 0.745 173 E HN 0.631 nan 8.360 nan 0.000 0.458 174 G N 0.873 109.672 108.800 -0.001 0.000 2.402 174 G HA2 -0.221 3.708 3.960 -0.051 0.000 0.216 174 G HA3 -0.221 3.708 3.960 -0.051 0.000 0.216 174 G C 1.747 176.651 174.900 0.006 0.000 1.162 174 G CA 0.682 45.784 45.100 0.004 0.000 0.777 174 G HN 0.116 nan 8.290 nan 0.000 0.539 175 V N 0.746 120.665 119.914 0.008 0.000 2.343 175 V HA -0.124 3.965 4.120 -0.051 0.000 0.247 175 V C 2.682 178.785 176.094 0.014 0.000 1.051 175 V CA 1.554 63.863 62.300 0.015 0.000 1.036 175 V CB -0.501 31.338 31.823 0.027 0.000 0.654 175 V HN 0.329 nan 8.190 nan 0.000 0.451 176 L N 1.509 122.736 121.223 0.006 0.000 2.042 176 L HA -0.069 4.240 4.340 -0.051 0.000 0.210 176 L C 2.327 179.200 176.870 0.005 0.000 1.076 176 L CA 2.407 57.250 54.840 0.005 0.000 0.749 176 L CB -1.274 40.780 42.059 -0.008 0.000 0.893 176 L HN 0.290 nan 8.230 nan 0.000 0.432 177 G N -1.179 107.623 108.800 0.003 0.000 2.422 177 G HA2 -0.223 3.707 3.960 -0.051 0.000 0.218 177 G HA3 -0.223 3.707 3.960 -0.051 0.000 0.218 177 G C 1.750 176.653 174.900 0.005 0.000 1.140 177 G CA 0.582 45.684 45.100 0.004 0.000 0.775 177 G HN 0.402 nan 8.290 nan 0.000 0.545 178 R N -0.765 119.739 120.500 0.007 0.000 2.246 178 R HA 0.298 4.608 4.340 -0.051 0.000 0.199 178 R C 0.942 177.247 176.300 0.008 0.000 0.984 178 R CA -0.360 55.744 56.100 0.007 0.000 1.015 178 R CB -0.089 30.215 30.300 0.008 0.000 0.930 178 R HN 0.276 nan 8.270 nan 0.000 0.475 179 L N 0.000 121.229 121.223 0.010 0.000 2.949 179 L HA 0.000 4.310 4.340 -0.051 0.000 0.249 179 L CA 0.000 54.847 54.840 0.011 0.000 0.813 179 L CB 0.000 42.069 42.059 0.016 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502