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 2f4i_1_C DATA FIRST_RESID 38 DATA SEQUENCE GFDPXRYARE LWFXLQDXXN EGLGYDAVEV LNTLDENPEL AHQXFAXVVG DATA SEQUENCE VSNYRYYIIQ GVGEIVEIXD DGILVXVREN RXVPDLFLSN HIFGNGIVNA DATA SEQUENCE TGIAXXEDFD RIIDFNLTAT ELNXIVXEEV VNSFLXQLSX GAGSVGSLVR DATA SEQUENCE FIAVFTLLXD EEIXYPIEAI PLYLEIQ 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 38 G C 0.000 174.980 174.900 0.133 0.000 0.946 38 G CA 0.000 45.160 45.100 0.100 0.000 0.502 39 F N 1.406 121.390 119.950 0.057 0.000 2.456 39 F HA 0.544 5.071 4.527 0.000 0.000 0.358 39 F C -0.244 175.604 175.800 0.079 0.000 1.095 39 F CA -0.383 57.666 58.000 0.082 0.000 1.216 39 F CB 1.379 40.431 39.000 0.087 0.000 1.125 39 F HN 0.245 nan 8.300 nan 0.000 0.549 40 D N 8.729 128.735 120.400 -0.656 0.000 2.473 40 D HA 0.345 4.985 4.640 -0.000 0.000 0.226 40 D C -2.574 173.403 176.300 -0.538 0.000 1.089 40 D CA -2.322 51.437 54.000 -0.401 0.000 0.883 40 D CB 1.060 41.720 40.800 -0.234 0.000 1.029 40 D HN 0.186 nan 8.370 nan 0.000 0.517 44 Y N 1.663 121.893 120.300 -0.116 0.000 2.181 44 Y HA 0.002 4.552 4.550 0.000 0.000 0.288 44 Y C 2.160 178.088 175.900 0.046 0.000 1.146 44 Y CA 2.632 60.727 58.100 -0.009 0.000 1.164 44 Y CB -0.215 38.298 38.460 0.089 0.000 0.982 44 Y HN 0.375 nan 8.280 nan 0.000 0.515 45 A N -0.084 122.889 122.820 0.255 0.000 1.902 45 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 45 A C 2.215 179.808 177.584 0.015 0.000 1.181 45 A CA 1.946 54.072 52.037 0.147 0.000 0.623 45 A CB -0.665 18.370 19.000 0.059 0.000 0.818 45 A HN 0.424 nan 8.150 nan 0.000 0.443 46 R N 0.342 120.783 120.500 -0.098 0.000 2.081 46 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 46 R C 1.907 177.873 176.300 -0.556 0.000 1.131 46 R CA 2.098 58.004 56.100 -0.324 0.000 0.960 46 R CB -0.591 29.519 30.300 -0.317 0.000 0.856 46 R HN 0.688 nan 8.270 nan 0.000 0.436 47 E N -0.024 119.995 120.200 -0.301 0.000 2.077 47 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 47 E C 1.988 178.543 176.600 -0.075 0.000 0.989 47 E CA 1.459 57.750 56.400 -0.181 0.000 0.800 47 E CB -0.173 29.430 29.700 -0.162 0.000 0.746 47 E HN 0.317 nan 8.360 nan 0.000 0.452 48 L N 0.351 121.568 121.223 -0.009 0.000 2.083 48 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 48 L C 2.429 179.392 176.870 0.155 0.000 1.083 48 L CA 0.967 55.869 54.840 0.103 0.000 0.752 48 L CB -0.461 41.729 42.059 0.218 0.000 0.899 48 L HN 0.438 nan 8.230 nan 0.000 0.433 49 W N 0.959 122.201 121.300 -0.097 0.000 2.355 49 W HA -0.183 4.477 4.660 -0.000 0.000 0.309 49 W C 1.033 177.595 176.519 0.072 0.000 1.206 49 W CA 0.323 57.630 57.345 -0.063 0.000 1.284 49 W CB -0.019 29.346 29.460 -0.159 0.000 1.145 49 W HN -0.110 nan 8.180 nan 0.000 0.502 53 Q N 0.664 120.223 119.800 -0.400 0.000 2.096 53 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 53 Q C -0.090 175.783 176.000 -0.212 0.000 0.982 53 Q CA 1.540 57.104 55.803 -0.399 0.000 0.850 53 Q CB -0.168 28.273 28.738 -0.495 0.000 0.901 53 Q HN 0.520 nan 8.270 nan 0.000 0.422 58 E N 0.470 120.606 120.200 -0.106 0.000 2.427 58 E HA 0.418 4.768 4.350 -0.000 0.000 0.196 58 E C 0.612 177.155 176.600 -0.094 0.000 1.028 58 E CA 0.503 56.850 56.400 -0.088 0.000 0.864 58 E CB -0.089 29.568 29.700 -0.072 0.000 0.813 58 E HN 0.610 nan 8.360 nan 0.000 0.514 59 G N 0.433 109.163 108.800 -0.116 0.000 3.435 59 G HA2 0.064 4.024 3.960 -0.000 0.000 0.683 59 G HA3 0.064 4.024 3.960 -0.000 0.000 0.683 59 G C -1.080 173.743 174.900 -0.128 0.000 1.189 59 G CA -0.415 44.611 45.100 -0.124 0.000 1.069 59 G HN 0.282 nan 8.290 nan 0.000 0.508 60 L N 1.968 123.108 121.223 -0.139 0.000 2.455 60 L HA 0.965 5.305 4.340 -0.000 0.000 0.264 60 L C 0.323 177.117 176.870 -0.126 0.000 0.968 60 L CA 1.151 55.914 54.840 -0.128 0.000 0.827 60 L CB 2.320 44.328 42.059 -0.084 0.000 1.317 60 L HN 2.733 nan 8.230 nan 0.000 0.407 61 G N 2.009 110.713 108.800 -0.160 0.000 2.770 61 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 61 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 61 G C -1.456 173.328 174.900 -0.194 0.000 1.180 61 G CA -0.714 44.328 45.100 -0.097 0.000 0.767 61 G HN 0.590 nan 8.290 nan 0.000 0.646 62 Y N 0.466 120.785 120.300 0.032 0.000 2.300 62 Y HA 0.437 4.987 4.550 0.000 0.000 0.328 62 Y C 1.203 177.066 175.900 -0.061 0.000 1.270 62 Y CA 0.469 58.561 58.100 -0.013 0.000 1.352 62 Y CB 0.837 39.252 38.460 -0.074 0.000 1.286 62 Y HN 0.762 nan 8.280 nan 0.000 0.536 63 D N 0.914 121.370 120.400 0.093 0.000 2.472 63 D HA 0.125 4.765 4.640 -0.000 0.000 0.248 63 D C 0.812 177.113 176.300 0.001 0.000 1.174 63 D CA 0.624 54.633 54.000 0.015 0.000 0.883 63 D CB 0.917 41.728 40.800 0.019 0.000 1.149 63 D HN 0.663 nan 8.370 nan 0.000 0.488 64 A N 3.377 126.222 122.820 0.041 0.000 1.892 64 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 64 A C 2.234 179.863 177.584 0.075 0.000 1.188 64 A CA 1.734 53.847 52.037 0.126 0.000 0.631 64 A CB -0.765 18.398 19.000 0.272 0.000 0.822 64 A HN 0.551 nan 8.150 nan 0.000 0.447 65 V N -0.128 119.817 119.914 0.052 0.000 2.295 65 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 65 V C 2.554 178.657 176.094 0.015 0.000 1.049 65 V CA 2.404 64.727 62.300 0.038 0.000 1.024 65 V CB -0.782 31.062 31.823 0.035 0.000 0.648 65 V HN 0.803 nan 8.190 nan 0.000 0.447 66 E N 0.022 120.216 120.200 -0.011 0.000 2.051 66 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 66 E C 2.205 178.744 176.600 -0.102 0.000 0.991 66 E CA 1.762 58.150 56.400 -0.019 0.000 0.799 66 E CB -0.067 29.633 29.700 0.000 0.000 0.748 66 E HN 0.383 nan 8.360 nan 0.000 0.449 67 V N 1.323 121.056 119.914 -0.301 0.000 2.255 67 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 67 V C 2.480 178.564 176.094 -0.017 0.000 1.051 67 V CA 1.768 63.852 62.300 -0.361 0.000 1.018 67 V CB -0.475 31.173 31.823 -0.292 0.000 0.641 67 V HN 0.362 nan 8.190 nan 0.000 0.445 68 L N -0.007 121.233 121.223 0.029 0.000 2.046 68 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 68 L C 2.465 179.390 176.870 0.092 0.000 1.077 68 L CA 1.467 56.358 54.840 0.085 0.000 0.747 68 L CB -0.854 41.269 42.059 0.106 0.000 0.896 68 L HN 0.373 nan 8.230 nan 0.000 0.432 69 N N -0.288 118.450 118.700 0.064 0.000 2.104 69 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 69 N C 1.847 177.407 175.510 0.084 0.000 1.024 69 N CA 1.851 54.938 53.050 0.062 0.000 0.853 69 N CB -0.499 38.018 38.487 0.051 0.000 1.008 69 N HN 0.274 nan 8.380 nan 0.000 0.424 70 T N 1.407 116.034 114.554 0.121 0.000 2.821 70 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 70 T C 2.131 176.897 174.700 0.110 0.000 1.046 70 T CA 0.462 62.655 62.100 0.156 0.000 1.139 70 T CB -0.183 68.887 68.868 0.337 0.000 0.871 70 T HN 0.127 nan 8.240 nan 0.000 0.454 71 L N 0.913 122.198 121.223 0.103 0.000 2.083 71 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 71 L C 2.339 179.239 176.870 0.050 0.000 1.083 71 L CA 1.140 56.008 54.840 0.047 0.000 0.752 71 L CB -0.425 41.646 42.059 0.021 0.000 0.899 71 L HN 0.162 nan 8.230 nan 0.000 0.433 72 D N -0.402 120.049 120.400 0.085 0.000 2.149 72 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 72 D C 2.079 178.410 176.300 0.052 0.000 0.972 72 D CA 1.038 55.089 54.000 0.085 0.000 0.835 72 D CB 0.058 40.911 40.800 0.089 0.000 0.966 72 D HN 0.434 nan 8.370 nan 0.000 0.476 73 E N -0.164 120.064 120.200 0.046 0.000 2.060 73 E HA -0.024 4.326 4.350 -0.000 0.000 0.189 73 E C 0.583 177.197 176.600 0.022 0.000 0.974 73 E CA 0.512 56.932 56.400 0.034 0.000 0.808 73 E CB 0.258 29.981 29.700 0.038 0.000 0.768 73 E HN -0.028 nan 8.360 nan 0.000 0.453 74 N N -0.549 118.161 118.700 0.017 0.000 2.839 74 N HA 0.102 4.842 4.740 -0.000 0.000 0.230 74 N C -2.563 172.922 175.510 -0.041 0.000 1.388 74 N CA -1.396 51.651 53.050 -0.004 0.000 0.747 74 N CB 1.024 39.510 38.487 -0.001 0.000 1.411 74 N HN -0.245 nan 8.380 nan 0.000 0.556 75 P HA -0.117 nan 4.420 nan 0.000 0.216 75 P C 0.965 178.006 177.300 -0.431 0.000 1.150 75 P CA 1.217 64.181 63.100 -0.227 0.000 0.843 75 P CB 0.548 32.182 31.700 -0.110 0.000 0.787 76 E N -0.700 119.415 120.200 -0.141 0.000 2.072 76 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 76 E C 1.977 178.550 176.600 -0.044 0.000 0.985 76 E CA 0.793 57.184 56.400 -0.014 0.000 0.801 76 E CB -1.137 28.590 29.700 0.046 0.000 0.750 76 E HN 0.203 nan 8.360 nan 0.000 0.452 77 L N 1.068 122.254 121.223 -0.062 0.000 2.046 77 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 77 L C 2.203 179.009 176.870 -0.107 0.000 1.077 77 L CA 2.018 56.812 54.840 -0.075 0.000 0.747 77 L CB -0.746 41.279 42.059 -0.058 0.000 0.896 77 L HN 0.045 nan 8.230 nan 0.000 0.432 78 A N -1.074 121.716 122.820 -0.050 0.000 1.883 78 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 78 A C 2.172 179.837 177.584 0.135 0.000 1.186 78 A CA 1.847 53.962 52.037 0.131 0.000 0.624 78 A CB -1.021 18.098 19.000 0.198 0.000 0.822 78 A HN 0.677 nan 8.150 nan 0.000 0.444 79 H N -0.243 118.923 119.070 0.161 0.000 2.289 79 H HA -0.091 4.465 4.556 -0.000 0.000 0.296 79 H C 1.565 176.831 175.328 -0.104 0.000 1.091 79 H CA 1.345 57.404 56.048 0.018 0.000 1.274 79 H CB -0.775 29.007 29.762 0.033 0.000 1.364 79 H HN 0.500 nan 8.280 nan 0.000 0.490 86 V N 3.595 123.614 119.914 0.175 0.000 2.444 86 V HA 0.904 5.024 4.120 -0.000 0.000 0.294 86 V C 0.826 176.976 176.094 0.093 0.000 1.022 86 V CA 0.740 63.089 62.300 0.082 0.000 0.850 86 V CB 0.966 32.788 31.823 -0.002 0.000 0.992 86 V HN 1.768 nan 8.190 nan 0.000 0.426 87 G N 4.768 113.601 108.800 0.054 0.000 2.552 87 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.265 87 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.265 87 G C -0.213 174.723 174.900 0.060 0.000 1.234 87 G CA -0.130 45.000 45.100 0.051 0.000 0.944 87 G HN 1.243 nan 8.290 nan 0.000 0.568 88 V N 1.931 121.881 119.914 0.060 0.000 2.225 88 V HA 0.648 4.768 4.120 -0.000 0.000 0.264 88 V C 0.519 176.655 176.094 0.070 0.000 1.067 88 V CA 0.620 62.951 62.300 0.052 0.000 0.903 88 V CB -0.142 31.703 31.823 0.035 0.000 1.136 88 V HN 1.581 nan 8.190 nan 0.000 0.456 89 S N 1.555 117.308 115.700 0.089 0.000 2.671 89 S HA 0.516 4.986 4.470 -0.000 0.000 0.277 89 S C -0.024 174.612 174.600 0.061 0.000 1.165 89 S CA -0.751 57.518 58.200 0.115 0.000 0.822 89 S CB 2.097 65.436 63.200 0.231 0.000 1.150 89 S HN 0.218 nan 8.310 nan 0.000 0.479 90 N N -0.448 118.250 118.700 -0.004 0.000 2.270 90 N HA 0.299 5.039 4.740 -0.000 0.000 0.198 90 N C -1.159 174.175 175.510 -0.294 0.000 1.117 90 N CA -0.017 52.943 53.050 -0.150 0.000 0.845 90 N CB -0.254 38.117 38.487 -0.193 0.000 0.980 90 N HN 0.552 nan 8.380 nan 0.000 0.486 91 Y N 0.843 121.086 120.300 -0.095 0.000 2.336 91 Y HA 0.319 4.869 4.550 -0.000 0.000 0.331 91 Y C 0.806 176.513 175.900 -0.322 0.000 1.211 91 Y CA -0.102 57.867 58.100 -0.218 0.000 1.346 91 Y CB 0.773 39.121 38.460 -0.186 0.000 1.271 91 Y HN -0.311 nan 8.280 nan 0.000 0.538 92 R N 2.735 123.029 120.500 -0.344 0.000 2.532 92 R HA 0.305 4.645 4.340 -0.000 0.000 0.297 92 R C -1.974 174.067 176.300 -0.432 0.000 0.984 92 R CA -1.216 54.697 56.100 -0.312 0.000 0.884 92 R CB 1.248 31.390 30.300 -0.263 0.000 1.182 92 R HN 0.652 nan 8.270 nan 0.000 0.442 93 Y N 2.409 122.683 120.300 -0.043 0.000 2.331 93 Y HA 0.400 4.950 4.550 -0.000 0.000 0.338 93 Y C -0.231 175.560 175.900 -0.180 0.000 0.976 93 Y CA -0.631 57.453 58.100 -0.026 0.000 1.137 93 Y CB 1.247 39.715 38.460 0.013 0.000 1.172 93 Y HN 0.393 nan 8.280 nan 0.000 0.478 94 Y N 3.506 123.685 120.300 -0.202 0.000 2.409 94 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 94 Y C -0.390 175.394 175.900 -0.194 0.000 1.033 94 Y CA -1.221 56.676 58.100 -0.340 0.000 1.094 94 Y CB 1.906 39.718 38.460 -1.080 0.000 1.210 94 Y HN 0.512 nan 8.280 nan 0.000 0.456 95 I N 5.679 126.351 120.570 0.170 0.000 2.447 95 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 95 I C -1.194 175.078 176.117 0.258 0.000 1.023 95 I CA -0.732 60.685 61.300 0.195 0.000 1.083 95 I CB 0.677 38.765 38.000 0.147 0.000 1.245 95 I HN 0.626 nan 8.210 nan 0.000 0.434 96 I N 4.820 125.568 120.570 0.298 0.000 2.740 96 I HA 0.642 4.812 4.170 -0.000 0.000 0.303 96 I C -1.249 174.987 176.117 0.199 0.000 1.044 96 I CA -0.577 60.898 61.300 0.291 0.000 1.064 96 I CB 2.057 40.309 38.000 0.420 0.000 1.249 96 I HN 0.692 nan 8.210 nan 0.000 0.433 97 Q N 3.596 123.408 119.800 0.020 0.000 2.423 97 Q HA 0.917 5.257 4.340 -0.000 0.000 0.278 97 Q C -0.868 174.848 176.000 -0.474 0.000 1.097 97 Q CA -0.863 54.794 55.803 -0.244 0.000 0.809 97 Q CB 2.786 31.414 28.738 -0.184 0.000 1.391 97 Q HN 1.134 nan 8.270 nan 0.000 0.428 98 G N 0.076 108.282 108.800 -0.991 0.000 2.341 98 G HA2 0.429 4.389 3.960 -0.000 0.000 0.299 98 G HA3 0.429 4.389 3.960 -0.000 0.000 0.299 98 G C -1.721 172.733 174.900 -0.743 0.000 1.274 98 G CA -0.266 44.391 45.100 -0.739 0.000 0.853 98 G HN 0.631 nan 8.290 nan 0.000 0.493 99 V N 0.083 119.868 119.914 -0.215 0.000 2.540 99 V HA 0.866 4.986 4.120 -0.000 0.000 0.302 99 V C 0.625 176.885 176.094 0.277 0.000 1.035 99 V CA 0.127 62.458 62.300 0.052 0.000 0.873 99 V CB 1.246 33.092 31.823 0.039 0.000 0.992 99 V HN 1.461 nan 8.190 nan 0.000 0.428 100 G N 2.131 111.169 108.800 0.397 0.000 2.533 100 G HA2 0.664 4.624 3.960 -0.000 0.000 0.304 100 G HA3 0.664 4.624 3.960 -0.000 0.000 0.304 100 G C -1.367 173.634 174.900 0.168 0.000 1.263 100 G CA -0.528 44.744 45.100 0.287 0.000 0.964 100 G HN 0.715 nan 8.290 nan 0.000 0.479 101 E N 0.914 121.181 120.200 0.111 0.000 2.174 101 E HA 0.341 4.691 4.350 -0.000 0.000 0.282 101 E C -0.029 176.615 176.600 0.073 0.000 0.992 101 E CA -0.640 55.812 56.400 0.086 0.000 0.803 101 E CB 0.956 30.693 29.700 0.063 0.000 1.090 101 E HN 0.332 nan 8.360 nan 0.000 0.396 102 I N 5.201 125.822 120.570 0.085 0.000 2.587 102 I HA -0.075 4.095 4.170 -0.000 0.000 0.284 102 I C 0.835 176.985 176.117 0.056 0.000 1.134 102 I CA -0.078 61.271 61.300 0.081 0.000 1.410 102 I CB 0.812 38.874 38.000 0.103 0.000 1.392 102 I HN 0.557 nan 8.210 nan 0.000 0.545 103 V N 4.904 124.846 119.914 0.045 0.000 2.922 103 V HA 0.125 4.245 4.120 -0.000 0.000 0.242 103 V C 0.608 176.717 176.094 0.024 0.000 1.094 103 V CA 0.764 63.081 62.300 0.027 0.000 1.106 103 V CB 0.059 31.890 31.823 0.014 0.000 0.799 103 V HN 0.796 nan 8.190 nan 0.000 0.474 104 E N -0.552 119.670 120.200 0.036 0.000 2.335 104 E HA 0.521 4.871 4.350 -0.000 0.000 0.280 104 E C -1.537 175.102 176.600 0.065 0.000 0.918 104 E CA -0.446 55.973 56.400 0.031 0.000 0.765 104 E CB 2.271 31.971 29.700 -0.000 0.000 1.218 104 E HN 0.217 nan 8.360 nan 0.000 0.425 108 D N 0.670 121.182 120.400 0.186 0.000 2.440 108 D HA 0.464 5.104 4.640 -0.000 0.000 0.216 108 D C 1.037 177.446 176.300 0.181 0.000 1.150 108 D CA 0.062 54.171 54.000 0.182 0.000 0.832 108 D CB 1.221 42.190 40.800 0.283 0.000 0.992 108 D HN 0.327 nan 8.370 nan 0.000 0.502 109 G N 0.398 109.338 108.800 0.234 0.000 2.345 109 G HA2 0.353 4.313 3.960 -0.000 0.000 0.285 109 G HA3 0.353 4.313 3.960 -0.000 0.000 0.285 109 G C -1.731 173.357 174.900 0.314 0.000 1.297 109 G CA -0.543 44.651 45.100 0.156 0.000 0.875 109 G HN 0.354 nan 8.290 nan 0.000 0.506 110 I N -1.647 119.072 120.570 0.248 0.000 2.509 110 I HA 0.785 4.955 4.170 -0.000 0.000 0.293 110 I C -0.621 175.683 176.117 0.312 0.000 1.020 110 I CA -1.221 60.231 61.300 0.254 0.000 1.088 110 I CB 2.043 40.154 38.000 0.184 0.000 1.267 110 I HN 0.434 nan 8.210 nan 0.000 0.430 111 L N 6.180 127.541 121.223 0.230 0.000 2.292 111 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 111 L C -0.185 176.727 176.870 0.070 0.000 1.065 111 L CA -0.538 54.391 54.840 0.149 0.000 0.806 111 L CB 1.680 43.764 42.059 0.042 0.000 1.175 111 L HN 0.510 nan 8.230 nan 0.000 0.431 115 R N 0.520 121.022 120.500 0.004 0.000 2.795 115 R HA 0.648 4.988 4.340 -0.000 0.000 0.275 115 R C -0.907 175.376 176.300 -0.028 0.000 0.981 115 R CA -0.788 55.302 56.100 -0.016 0.000 0.917 115 R CB 2.140 32.413 30.300 -0.046 0.000 1.202 115 R HN 0.056 nan 8.270 nan 0.000 0.469 116 E N 1.133 121.319 120.200 -0.023 0.000 2.314 116 E HA 0.040 4.390 4.350 -0.000 0.000 0.262 116 E C 0.214 176.790 176.600 -0.039 0.000 1.093 116 E CA -0.256 56.130 56.400 -0.024 0.000 0.908 116 E CB 0.577 30.270 29.700 -0.012 0.000 1.091 116 E HN 0.619 nan 8.360 nan 0.000 0.425 117 N N 0.371 119.050 118.700 -0.036 0.000 2.741 117 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 117 N C -0.606 174.868 175.510 -0.059 0.000 1.112 117 N CA 0.875 53.901 53.050 -0.039 0.000 0.750 117 N CB -0.449 38.019 38.487 -0.032 0.000 1.119 117 N HN 0.310 nan 8.380 nan 0.000 0.561 121 P HA 0.230 nan 4.420 nan 0.000 0.267 121 P C 0.168 177.466 177.300 -0.004 0.000 1.201 121 P CA 0.200 63.285 63.100 -0.024 0.000 0.775 121 P CB 0.400 32.096 31.700 -0.006 0.000 0.854 122 D N 0.734 121.121 120.400 -0.021 0.000 2.123 122 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 122 D C 0.549 176.909 176.300 0.100 0.000 0.976 122 D CA 1.413 55.430 54.000 0.028 0.000 0.831 122 D CB 0.226 41.017 40.800 -0.015 0.000 0.974 122 D HN 0.257 nan 8.370 nan 0.000 0.469 123 L N 0.016 121.244 121.223 0.008 0.000 2.408 123 L HA 0.320 4.660 4.340 -0.000 0.000 0.268 123 L C -1.104 175.803 176.870 0.061 0.000 0.986 123 L CA -0.969 53.847 54.840 -0.040 0.000 0.820 123 L CB 2.706 44.646 42.059 -0.199 0.000 1.303 123 L HN -0.195 nan 8.230 nan 0.000 0.411 124 F N 4.461 124.351 119.950 -0.101 0.000 2.325 124 F HA 0.485 5.012 4.527 -0.000 0.000 0.369 124 F C -0.774 174.989 175.800 -0.061 0.000 1.095 124 F CA -1.024 56.937 58.000 -0.066 0.000 1.082 124 F CB 0.635 39.609 39.000 -0.043 0.000 1.289 124 F HN 0.188 nan 8.300 nan 0.000 0.462 125 L N 6.570 127.656 121.223 -0.228 0.000 2.282 125 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 125 L C 0.264 176.838 176.870 -0.493 0.000 1.075 125 L CA -0.344 54.305 54.840 -0.317 0.000 0.839 125 L CB 0.219 42.139 42.059 -0.232 0.000 1.219 125 L HN 0.676 nan 8.230 nan 0.000 0.434 126 S N 0.789 116.130 115.700 -0.598 0.000 2.677 126 S HA 0.398 4.868 4.470 -0.000 0.000 0.304 126 S C 0.361 174.830 174.600 -0.219 0.000 1.108 126 S CA -0.869 56.986 58.200 -0.575 0.000 0.944 126 S CB 1.745 64.405 63.200 -0.901 0.000 1.127 126 S HN 0.618 nan 8.310 nan 0.000 0.511 127 N N -0.535 118.082 118.700 -0.137 0.000 2.268 127 N HA 0.024 4.763 4.740 -0.000 0.000 0.204 127 N C -0.288 175.088 175.510 -0.224 0.000 1.124 127 N CA -0.234 52.717 53.050 -0.165 0.000 0.838 127 N CB -0.672 37.720 38.487 -0.158 0.000 0.994 127 N HN 0.708 nan 8.380 nan 0.000 0.489 128 H N 1.140 120.165 119.070 -0.075 0.000 2.998 128 H HA 0.211 4.767 4.556 -0.000 0.000 0.241 128 H C -0.290 175.016 175.328 -0.037 0.000 1.852 128 H CA -0.091 56.006 56.048 0.082 0.000 1.419 128 H CB -0.009 29.881 29.762 0.212 0.000 1.793 128 H HN 0.215 nan 8.280 nan 0.000 0.553 129 I N 3.298 123.648 120.570 -0.367 0.000 2.337 129 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 129 I C -0.559 175.149 176.117 -0.682 0.000 1.041 129 I CA -0.181 60.916 61.300 -0.338 0.000 1.199 129 I CB 0.161 37.995 38.000 -0.275 0.000 1.370 129 I HN 0.118 nan 8.210 nan 0.000 0.470 130 F N 3.203 123.151 119.950 -0.003 0.000 2.603 130 F HA 0.831 5.358 4.527 0.000 0.000 0.317 130 F C 0.885 176.667 175.800 -0.030 0.000 1.066 130 F CA -0.482 57.505 58.000 -0.022 0.000 0.941 130 F CB 1.811 40.809 39.000 -0.004 0.000 1.291 130 F HN 0.599 nan 8.300 nan 0.000 0.472 131 G N 1.860 110.731 108.800 0.118 0.000 2.593 131 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.237 131 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.237 131 G C -0.107 174.760 174.900 -0.055 0.000 1.312 131 G CA -0.229 44.883 45.100 0.019 0.000 0.896 131 G HN 0.640 nan 8.290 nan 0.000 0.574 132 N N 1.328 119.992 118.700 -0.061 0.000 2.214 132 N HA 0.208 4.948 4.740 -0.000 0.000 0.214 132 N C 2.064 177.527 175.510 -0.078 0.000 1.132 132 N CA 1.334 54.312 53.050 -0.119 0.000 0.856 132 N CB 0.151 38.549 38.487 -0.148 0.000 1.020 132 N HN 0.894 nan 8.380 nan 0.000 0.509 133 G N 1.200 110.026 108.800 0.044 0.000 2.469 133 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 133 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 133 G C 1.510 176.456 174.900 0.077 0.000 1.150 133 G CA 0.580 45.769 45.100 0.148 0.000 0.763 133 G HN 0.304 nan 8.290 nan 0.000 0.561 134 I N 0.869 121.470 120.570 0.050 0.000 2.163 134 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 134 I C 2.976 179.126 176.117 0.055 0.000 1.081 134 I CA 1.261 62.603 61.300 0.071 0.000 1.353 134 I CB -0.434 37.609 38.000 0.072 0.000 1.054 134 I HN 0.186 nan 8.210 nan 0.000 0.407 135 V N -0.793 119.141 119.914 0.033 0.000 2.427 135 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 135 V C 2.009 178.107 176.094 0.007 0.000 1.051 135 V CA 1.890 64.235 62.300 0.075 0.000 1.048 135 V CB -0.974 30.949 31.823 0.167 0.000 0.666 135 V HN 0.353 nan 8.190 nan 0.000 0.456 136 N N 1.510 120.122 118.700 -0.147 0.000 2.250 136 N HA 0.100 4.840 4.740 -0.000 0.000 0.181 136 N C 1.908 177.270 175.510 -0.246 0.000 1.017 136 N CA 1.802 54.630 53.050 -0.370 0.000 0.866 136 N CB -0.533 37.300 38.487 -1.090 0.000 0.985 136 N HN 0.617 nan 8.380 nan 0.000 0.429 137 A N 0.171 122.938 122.820 -0.090 0.000 1.929 137 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 137 A C 2.249 179.878 177.584 0.075 0.000 1.176 137 A CA 2.055 54.148 52.037 0.092 0.000 0.628 137 A CB -0.780 18.319 19.000 0.166 0.000 0.816 137 A HN 0.474 nan 8.150 nan 0.000 0.444 138 T N -5.125 109.465 114.554 0.060 0.000 3.037 138 T HA 0.382 4.732 4.350 -0.000 0.000 0.252 138 T C 1.501 176.233 174.700 0.053 0.000 1.073 138 T CA 1.177 63.316 62.100 0.066 0.000 1.091 138 T CB -0.021 68.897 68.868 0.084 0.000 0.935 138 T HN 1.667 nan 8.240 nan 0.000 0.488 139 G N 2.291 111.117 108.800 0.044 0.000 2.155 139 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 139 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 139 G C 0.814 175.753 174.900 0.066 0.000 0.983 139 G CA 0.515 45.641 45.100 0.043 0.000 0.676 139 G HN 0.920 nan 8.290 nan 0.000 0.528 140 I N -2.807 117.819 120.570 0.094 0.000 2.546 140 I HA 0.544 4.714 4.170 -0.000 0.000 0.255 140 I C 1.133 177.352 176.117 0.170 0.000 1.163 140 I CA 1.135 62.505 61.300 0.117 0.000 1.457 140 I CB -0.180 37.900 38.000 0.133 0.000 1.092 140 I HN 0.659 nan 8.210 nan 0.000 0.434 145 D N -0.113 120.142 120.400 -0.242 0.000 2.348 145 D HA 0.039 4.679 4.640 -0.000 0.000 0.216 145 D C -0.131 175.754 176.300 -0.691 0.000 0.970 145 D CA 0.860 54.594 54.000 -0.444 0.000 0.889 145 D CB 0.144 40.597 40.800 -0.577 0.000 0.912 145 D HN 0.089 nan 8.370 nan 0.000 0.524 146 F N 0.125 119.941 119.950 -0.223 0.000 2.538 146 F HA 0.263 4.790 4.527 -0.000 0.000 0.325 146 F C 1.381 177.053 175.800 -0.213 0.000 1.066 146 F CA -1.050 56.782 58.000 -0.279 0.000 0.946 146 F CB 1.508 40.299 39.000 -0.349 0.000 1.199 146 F HN -0.369 nan 8.300 nan 0.000 0.473 147 D N 0.624 120.998 120.400 -0.044 0.000 2.249 147 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 147 D C 0.326 176.602 176.300 -0.040 0.000 0.962 147 D CA 1.056 55.029 54.000 -0.044 0.000 0.860 147 D CB 0.304 41.080 40.800 -0.040 0.000 0.955 147 D HN 0.445 nan 8.370 nan 0.000 0.505 148 R N 0.189 120.652 120.500 -0.061 0.000 2.744 148 R HA 0.302 4.642 4.340 -0.000 0.000 0.279 148 R C 0.853 177.110 176.300 -0.072 0.000 0.977 148 R CA -0.813 55.248 56.100 -0.064 0.000 0.906 148 R CB 2.072 32.326 30.300 -0.077 0.000 1.197 148 R HN -0.196 nan 8.270 nan 0.000 0.463 149 I N 1.904 122.448 120.570 -0.043 0.000 2.286 149 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 149 I C 1.859 177.932 176.117 -0.073 0.000 1.115 149 I CA 1.346 62.634 61.300 -0.020 0.000 1.392 149 I CB -0.177 37.826 38.000 0.004 0.000 1.065 149 I HN 0.691 nan 8.210 nan 0.000 0.418 150 I N 1.286 121.803 120.570 -0.088 0.000 2.361 150 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 150 I C 1.980 177.996 176.117 -0.168 0.000 1.133 150 I CA 1.517 62.755 61.300 -0.104 0.000 1.413 150 I CB -0.540 37.423 38.000 -0.062 0.000 1.073 150 I HN 0.183 nan 8.210 nan 0.000 0.424 151 D N -0.354 119.895 120.400 -0.252 0.000 2.117 151 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 151 D C 2.005 177.883 176.300 -0.702 0.000 0.987 151 D CA 1.176 54.902 54.000 -0.457 0.000 0.829 151 D CB -0.445 39.868 40.800 -0.812 0.000 0.961 151 D HN 0.330 nan 8.370 nan 0.000 0.460 152 F N 1.883 121.199 119.950 -1.056 0.000 2.075 152 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 152 F C 2.021 177.468 175.800 -0.589 0.000 1.113 152 F CA 1.602 58.858 58.000 -1.240 0.000 1.218 152 F CB -0.798 37.719 39.000 -0.806 0.000 0.984 152 F HN -0.071 nan 8.300 nan 0.000 0.472 153 N N -0.018 118.399 118.700 -0.471 0.000 2.069 153 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 153 N C 2.022 177.356 175.510 -0.294 0.000 1.031 153 N CA 1.581 54.386 53.050 -0.408 0.000 0.852 153 N CB -0.248 38.101 38.487 -0.231 0.000 1.018 153 N HN 0.392 nan 8.380 nan 0.000 0.423 154 L N 0.001 121.103 121.223 -0.203 0.000 2.083 154 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 154 L C 2.356 179.171 176.870 -0.091 0.000 1.083 154 L CA 1.134 55.911 54.840 -0.105 0.000 0.752 154 L CB -0.735 41.310 42.059 -0.022 0.000 0.899 154 L HN 0.320 nan 8.230 nan 0.000 0.433 155 T N -0.027 114.457 114.554 -0.116 0.000 2.708 155 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 155 T C 2.036 176.685 174.700 -0.086 0.000 1.037 155 T CA 1.391 63.472 62.100 -0.032 0.000 1.146 155 T CB -0.229 68.628 68.868 -0.018 0.000 0.865 155 T HN 0.454 nan 8.240 nan 0.000 0.435 156 A N 1.285 123.960 122.820 -0.242 0.000 1.908 156 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 156 A C 2.566 180.045 177.584 -0.175 0.000 1.181 156 A CA 2.194 54.086 52.037 -0.242 0.000 0.627 156 A CB -1.330 17.403 19.000 -0.446 0.000 0.818 156 A HN 0.476 nan 8.150 nan 0.000 0.445 157 T N 0.048 114.499 114.554 -0.171 0.000 2.684 157 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 157 T C 1.831 176.457 174.700 -0.125 0.000 1.036 157 T CA 1.544 63.563 62.100 -0.135 0.000 1.148 157 T CB -0.261 68.541 68.868 -0.109 0.000 0.863 157 T HN 0.502 nan 8.240 nan 0.000 0.436 158 E N 0.796 120.938 120.200 -0.097 0.000 2.077 158 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 158 E C 2.241 178.767 176.600 -0.124 0.000 0.989 158 E CA 0.649 56.994 56.400 -0.092 0.000 0.800 158 E CB -0.504 29.167 29.700 -0.049 0.000 0.746 158 E HN 0.293 nan 8.360 nan 0.000 0.452 159 L N 1.685 122.848 121.223 -0.101 0.000 2.046 159 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 159 L C 0.735 177.484 176.870 -0.201 0.000 1.077 159 L CA 1.188 55.954 54.840 -0.123 0.000 0.747 159 L CB -0.576 41.470 42.059 -0.021 0.000 0.896 159 L HN -0.066 nan 8.230 nan 0.000 0.432 166 E N 0.804 120.934 120.200 -0.116 0.000 2.472 166 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 166 E C 1.359 177.963 176.600 0.006 0.000 1.033 166 E CA 0.378 56.749 56.400 -0.049 0.000 0.886 166 E CB 1.310 30.973 29.700 -0.063 0.000 0.944 166 E HN -0.015 nan 8.360 nan 0.000 0.492 167 V N -0.268 119.624 119.914 -0.038 0.000 2.870 167 V HA -0.067 4.053 4.120 -0.000 0.000 0.232 167 V C 1.946 178.053 176.094 0.022 0.000 1.161 167 V CA 0.419 62.730 62.300 0.018 0.000 1.204 167 V CB 0.216 32.053 31.823 0.023 0.000 1.003 167 V HN 0.025 nan 8.190 nan 0.000 0.499 168 V N 0.901 120.804 119.914 -0.019 0.000 2.273 168 V HA -0.132 3.988 4.120 -0.000 0.000 0.242 168 V C 2.276 178.407 176.094 0.061 0.000 1.035 168 V CA 2.104 64.409 62.300 0.007 0.000 1.013 168 V CB -0.874 30.916 31.823 -0.055 0.000 0.652 168 V HN 0.483 nan 8.190 nan 0.000 0.452 169 N N 0.205 118.909 118.700 0.007 0.000 2.120 169 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 169 N C 2.134 177.662 175.510 0.030 0.000 1.024 169 N CA 1.713 54.767 53.050 0.008 0.000 0.852 169 N CB -0.605 37.865 38.487 -0.028 0.000 1.003 169 N HN 0.401 nan 8.380 nan 0.000 0.424 170 S N -0.006 115.716 115.700 0.038 0.000 2.365 170 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 170 S C 1.772 176.423 174.600 0.084 0.000 1.039 170 S CA 0.961 59.191 58.200 0.051 0.000 1.033 170 S CB -0.420 62.816 63.200 0.059 0.000 0.887 170 S HN 0.360 nan 8.310 nan 0.000 0.447 171 F N 1.951 121.886 119.950 -0.024 0.000 2.146 171 F HA 0.213 4.740 4.527 -0.000 0.000 0.298 171 F C 0.949 176.742 175.800 -0.012 0.000 1.096 171 F CA 0.671 58.658 58.000 -0.022 0.000 1.275 171 F CB -0.304 38.678 39.000 -0.029 0.000 1.008 171 F HN 0.140 nan 8.300 nan 0.000 0.480 175 L N 1.805 122.827 121.223 -0.336 0.000 2.042 175 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 175 L C 1.556 178.344 176.870 -0.137 0.000 1.076 175 L CA 1.421 56.100 54.840 -0.268 0.000 0.749 175 L CB -0.594 41.291 42.059 -0.289 0.000 0.893 175 L HN 0.189 nan 8.230 nan 0.000 0.432 179 A N -0.066 122.702 122.820 -0.088 0.000 2.019 179 A HA 0.578 4.898 4.320 -0.000 0.000 0.219 179 A C 1.463 179.001 177.584 -0.075 0.000 1.164 179 A CA 2.114 54.097 52.037 -0.091 0.000 0.644 179 A CB -0.144 18.764 19.000 -0.153 0.000 0.805 179 A HN 1.736 nan 8.150 nan 0.000 0.449 180 G N -3.189 105.558 108.800 -0.088 0.000 2.441 180 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 180 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 180 G C -0.839 174.037 174.900 -0.039 0.000 1.393 180 G CA 0.268 45.342 45.100 -0.044 0.000 0.796 180 G HN 0.906 nan 8.290 nan 0.000 0.494 181 S N -1.940 113.759 115.700 -0.002 0.000 2.790 181 S HA 0.686 5.156 4.470 -0.000 0.000 0.292 181 S C -0.550 174.067 174.600 0.029 0.000 1.197 181 S CA -0.734 57.469 58.200 0.006 0.000 0.851 181 S CB 0.959 64.159 63.200 0.000 0.000 1.217 181 S HN 1.207 nan 8.310 nan 0.000 0.526 182 V N 1.891 121.821 119.914 0.027 0.000 2.644 182 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 182 V C 1.624 177.738 176.094 0.032 0.000 1.053 182 V CA 1.944 64.264 62.300 0.033 0.000 1.186 182 V CB -0.271 31.566 31.823 0.023 0.000 0.895 182 V HN 1.707 nan 8.190 nan 0.000 0.490 183 G N 3.754 112.577 108.800 0.039 0.000 2.234 183 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 183 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 183 G C 0.394 175.323 174.900 0.048 0.000 0.997 183 G CA 0.111 45.234 45.100 0.038 0.000 0.623 183 G HN 0.777 nan 8.290 nan 0.000 0.514 184 S N 0.777 116.512 115.700 0.058 0.000 2.593 184 S HA 0.617 5.087 4.470 -0.000 0.000 0.269 184 S C 0.483 175.140 174.600 0.095 0.000 1.334 184 S CA -0.203 58.041 58.200 0.072 0.000 1.015 184 S CB 1.181 64.428 63.200 0.078 0.000 0.912 184 S HN 0.438 nan 8.310 nan 0.000 0.541 185 L N 2.357 123.640 121.223 0.100 0.000 2.307 185 L HA 0.549 4.889 4.340 -0.000 0.000 0.282 185 L C -0.544 176.417 176.870 0.152 0.000 1.051 185 L CA -0.824 54.087 54.840 0.117 0.000 0.804 185 L CB 1.186 43.301 42.059 0.094 0.000 1.197 185 L HN 0.437 nan 8.230 nan 0.000 0.431 186 V N 0.765 120.788 119.914 0.182 0.000 2.483 186 V HA 0.506 4.626 4.120 -0.000 0.000 0.297 186 V C -0.086 176.148 176.094 0.233 0.000 1.027 186 V CA -1.003 61.416 62.300 0.199 0.000 0.855 186 V CB 1.332 33.261 31.823 0.176 0.000 0.995 186 V HN 0.699 nan 8.190 nan 0.000 0.424 187 R N 4.039 124.647 120.500 0.180 0.000 2.491 187 R HA 0.600 4.940 4.340 -0.000 0.000 0.283 187 R C -0.700 175.761 176.300 0.270 0.000 1.072 187 R CA 0.097 56.300 56.100 0.172 0.000 1.048 187 R CB 0.733 31.173 30.300 0.235 0.000 0.983 187 R HN 0.880 nan 8.270 nan 0.000 0.450 188 F N 0.223 120.271 119.950 0.163 0.000 2.613 188 F HA 0.673 5.200 4.527 -0.000 0.000 0.310 188 F C -1.040 174.870 175.800 0.184 0.000 1.085 188 F CA -1.403 56.697 58.000 0.166 0.000 0.945 188 F CB 1.228 40.255 39.000 0.045 0.000 1.298 188 F HN 0.188 nan 8.300 nan 0.000 0.455 189 I N 2.416 123.217 120.570 0.385 0.000 2.466 189 I HA 0.797 4.967 4.170 -0.000 0.000 0.289 189 I C -0.623 175.711 176.117 0.362 0.000 1.026 189 I CA -0.932 60.529 61.300 0.269 0.000 1.078 189 I CB 1.776 39.864 38.000 0.148 0.000 1.249 189 I HN 1.020 nan 8.210 nan 0.000 0.429 190 A N 5.344 128.393 122.820 0.382 0.000 2.556 190 A HA 0.888 5.208 4.320 -0.000 0.000 0.294 190 A C -1.510 176.269 177.584 0.324 0.000 1.091 190 A CA -0.566 51.666 52.037 0.325 0.000 0.704 190 A CB 2.044 21.218 19.000 0.291 0.000 1.300 190 A HN 0.364 nan 8.150 nan 0.000 0.406 191 V N 1.411 121.497 119.914 0.286 0.000 2.555 191 V HA 0.799 4.919 4.120 -0.000 0.000 0.302 191 V C -0.907 175.408 176.094 0.369 0.000 1.038 191 V CA -0.291 62.169 62.300 0.266 0.000 0.887 191 V CB 1.190 33.136 31.823 0.205 0.000 0.991 191 V HN 1.027 nan 8.190 nan 0.000 0.434 192 F N 1.037 121.119 119.950 0.220 0.000 2.645 192 F HA 0.861 5.388 4.527 -0.000 0.000 0.310 192 F C -0.543 175.395 175.800 0.230 0.000 1.102 192 F CA -0.776 57.328 58.000 0.173 0.000 0.952 192 F CB 1.831 40.881 39.000 0.083 0.000 1.326 192 F HN 0.281 nan 8.300 nan 0.000 0.456 193 T N 3.324 118.067 114.554 0.314 0.000 2.824 193 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 193 T C -0.721 174.106 174.700 0.211 0.000 0.993 193 T CA -0.531 61.640 62.100 0.118 0.000 0.967 193 T CB 1.350 70.264 68.868 0.076 0.000 0.960 193 T HN 0.588 nan 8.240 nan 0.000 0.441 194 L N 2.910 124.229 121.223 0.160 0.000 2.333 194 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 194 L C -0.542 176.300 176.870 -0.047 0.000 1.010 194 L CA -1.203 53.718 54.840 0.136 0.000 0.818 194 L CB 1.743 43.960 42.059 0.262 0.000 1.306 194 L HN 0.380 nan 8.230 nan 0.000 0.430 198 E N 1.396 121.589 120.200 -0.012 0.000 2.313 198 E HA 0.231 4.581 4.350 -0.000 0.000 0.276 198 E C -0.250 176.351 176.600 0.001 0.000 1.031 198 E CA -0.201 56.188 56.400 -0.018 0.000 0.857 198 E CB 1.013 30.690 29.700 -0.039 0.000 1.040 198 E HN -0.041 nan 8.360 nan 0.000 0.408 199 E N 3.148 123.343 120.200 -0.009 0.000 2.384 199 E HA 0.002 4.352 4.350 -0.000 0.000 0.266 199 E C 0.200 176.774 176.600 -0.043 0.000 1.012 199 E CA -0.393 55.999 56.400 -0.013 0.000 0.901 199 E CB 0.553 30.247 29.700 -0.010 0.000 0.967 199 E HN 0.370 nan 8.360 nan 0.000 0.435 203 P HA 0.354 nan 4.420 nan 0.000 0.271 203 P C -0.651 176.651 177.300 0.003 0.000 1.216 203 P CA -0.153 63.019 63.100 0.119 0.000 0.776 203 P CB 0.606 32.350 31.700 0.073 0.000 0.881 204 I N 1.691 122.212 120.570 -0.082 0.000 2.452 204 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 204 I C 1.055 177.105 176.117 -0.113 0.000 1.079 204 I CA -0.113 61.042 61.300 -0.242 0.000 1.387 204 I CB 0.241 37.903 38.000 -0.562 0.000 1.404 204 I HN 0.405 nan 8.210 nan 0.000 0.522 205 E N 5.823 126.004 120.200 -0.031 0.000 2.259 205 E HA 0.570 4.920 4.350 -0.000 0.000 0.281 205 E C -0.892 175.711 176.600 0.006 0.000 1.037 205 E CA -0.447 55.974 56.400 0.036 0.000 0.854 205 E CB 0.952 30.713 29.700 0.100 0.000 1.051 205 E HN 0.722 nan 8.360 nan 0.000 0.409 206 A N 4.697 127.501 122.820 -0.027 0.000 2.498 206 A HA 0.529 4.849 4.320 -0.000 0.000 0.298 206 A C -0.896 176.696 177.584 0.013 0.000 1.075 206 A CA -0.781 51.297 52.037 0.069 0.000 0.714 206 A CB 1.000 20.050 19.000 0.083 0.000 1.299 206 A HN 0.679 nan 8.150 nan 0.000 0.407 207 I N 2.837 123.458 120.570 0.084 0.000 2.301 207 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 207 I C -2.159 173.998 176.117 0.067 0.000 1.046 207 I CA -1.839 59.487 61.300 0.043 0.000 1.282 207 I CB 1.583 39.624 38.000 0.069 0.000 1.409 207 I HN 0.349 nan 8.210 nan 0.000 0.484 208 P HA 0.204 nan 4.420 nan 0.000 0.287 208 P C 0.197 177.559 177.300 0.103 0.000 1.281 208 P CA -0.216 62.919 63.100 0.059 0.000 0.781 208 P CB 1.251 32.929 31.700 -0.036 0.000 0.903 209 L N 2.029 123.374 121.223 0.204 0.000 2.513 209 L HA 0.257 4.596 4.340 -0.000 0.000 0.222 209 L C 0.257 177.363 176.870 0.393 0.000 1.096 209 L CA 0.435 55.461 54.840 0.311 0.000 0.857 209 L CB -0.018 42.232 42.059 0.318 0.000 1.026 209 L HN 0.368 nan 8.230 nan 0.000 0.469 210 Y N 0.359 120.744 120.300 0.143 0.000 2.442 210 Y HA 0.615 5.165 4.550 -0.000 0.000 0.330 210 Y C -1.641 174.273 175.900 0.022 0.000 1.100 210 Y CA -1.044 57.114 58.100 0.097 0.000 1.034 210 Y CB 1.380 39.883 38.460 0.071 0.000 1.285 210 Y HN -0.250 nan 8.280 nan 0.000 0.440 211 L N 6.624 127.469 121.223 -0.631 0.000 2.580 211 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 211 L C -1.527 174.929 176.870 -0.690 0.000 0.955 211 L CA -0.515 53.927 54.840 -0.663 0.000 0.886 211 L CB 1.905 43.403 42.059 -0.936 0.000 1.263 211 L HN 0.608 nan 8.230 nan 0.000 0.406 212 E N 4.018 123.982 120.200 -0.393 0.000 2.343 212 E HA 0.427 4.777 4.350 -0.000 0.000 0.278 212 E C -0.830 175.863 176.600 0.155 0.000 0.910 212 E CA -0.768 55.607 56.400 -0.042 0.000 0.757 212 E CB 3.297 32.947 29.700 -0.084 0.000 1.218 212 E HN 0.313 nan 8.360 nan 0.000 0.435 213 I N 2.165 122.900 120.570 0.275 0.000 2.618 213 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 213 I C 1.169 177.369 176.117 0.139 0.000 1.146 213 I CA 0.491 61.917 61.300 0.211 0.000 1.425 213 I CB 0.174 38.267 38.000 0.154 0.000 1.383 213 I HN 0.371 nan 8.210 nan 0.000 0.562 214 Q N 0.000 119.874 119.800 0.123 0.000 2.315 214 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 214 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 214 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 214 Q HN 0.000 nan 8.270 nan 0.000 0.481