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 3ia5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVSMIAALA NNRVIGLDNK MPWHLPAELQ LFKRATLGKP IVMGRNTFES DATA SEQUENCE IGRPLPGRLN IVLSRQXDYQ PEGVTVVATL EDAVVAAGDV EELMIIGGAT DATA SEQUENCE IYNQCLAAAD RLYLTHIELT TEGDTWFPDY EQYNWQEIEH ESYAADDKNP DATA SEQUENCE HNYRFSLLER VK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 I N 4.134 124.732 120.570 0.048 0.000 2.416 2 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 2 I C -0.358 175.805 176.117 0.075 0.000 1.051 2 I CA -0.613 60.727 61.300 0.066 0.000 1.375 2 I CB 1.267 39.318 38.000 0.084 0.000 1.407 2 I HN 0.345 nan 8.210 nan 0.000 0.516 3 V N 6.520 126.483 119.914 0.082 0.000 2.348 3 V HA 0.251 4.370 4.120 -0.000 0.000 0.270 3 V C 0.213 176.390 176.094 0.139 0.000 1.037 3 V CA -0.104 62.252 62.300 0.094 0.000 0.872 3 V CB 0.875 32.746 31.823 0.080 0.000 1.002 3 V HN 0.755 nan 8.190 nan 0.000 0.464 4 S N 6.104 121.893 115.700 0.149 0.000 2.621 4 S HA 0.780 5.250 4.470 -0.000 0.000 0.302 4 S C -0.416 174.298 174.600 0.191 0.000 1.093 4 S CA -0.773 57.554 58.200 0.213 0.000 1.017 4 S CB 1.785 65.166 63.200 0.301 0.000 1.077 4 S HN 0.621 nan 8.310 nan 0.000 0.517 5 M N 2.273 122.019 119.600 0.242 0.000 2.530 5 M HA 0.600 5.080 4.480 -0.000 0.000 0.307 5 M C -1.149 175.287 176.300 0.226 0.000 1.161 5 M CA -0.540 54.919 55.300 0.266 0.000 0.903 5 M CB 2.057 34.858 32.600 0.335 0.000 1.711 5 M HN 0.620 nan 8.290 nan 0.000 0.451 6 I N 1.690 122.401 120.570 0.235 0.000 2.647 6 I HA 0.925 5.095 4.170 -0.000 0.000 0.295 6 I C -1.584 174.659 176.117 0.210 0.000 1.078 6 I CA -0.209 61.194 61.300 0.172 0.000 1.048 6 I CB 1.706 39.757 38.000 0.084 0.000 1.239 6 I HN 0.913 nan 8.210 nan 0.000 0.421 7 A N 5.102 127.927 122.820 0.008 0.000 2.612 7 A HA 0.889 5.209 4.320 -0.000 0.000 0.293 7 A C -1.756 175.757 177.584 -0.119 0.000 1.075 7 A CA -0.350 51.655 52.037 -0.052 0.000 0.680 7 A CB 1.454 20.161 19.000 -0.488 0.000 1.279 7 A HN 1.041 nan 8.150 nan 0.000 0.411 8 A N 0.850 123.674 122.820 0.007 0.000 2.318 8 A HA 0.735 5.055 4.320 -0.000 0.000 0.317 8 A C -1.014 176.566 177.584 -0.007 0.000 1.159 8 A CA -0.399 51.627 52.037 -0.018 0.000 0.799 8 A CB 0.143 19.235 19.000 0.154 0.000 1.194 8 A HN 1.606 nan 8.150 nan 0.000 0.479 9 L N 0.658 121.751 121.223 -0.217 0.000 2.381 9 L HA 0.935 5.275 4.340 -0.000 0.000 0.268 9 L C 0.385 177.099 176.870 -0.261 0.000 0.997 9 L CA -1.069 53.695 54.840 -0.126 0.000 0.818 9 L CB 0.473 42.484 42.059 -0.080 0.000 1.310 9 L HN 0.722 nan 8.230 nan 0.000 0.416 10 A N 0.942 123.640 122.820 -0.203 0.000 2.301 10 A HA 0.607 4.927 4.320 -0.000 0.000 0.287 10 A C 0.197 177.777 177.584 -0.007 0.000 1.274 10 A CA -0.527 51.388 52.037 -0.204 0.000 0.865 10 A CB -0.063 18.867 19.000 -0.116 0.000 1.324 10 A HN 0.808 nan 8.150 nan 0.000 0.508 11 N N 1.259 119.962 118.700 0.006 0.000 2.329 11 N HA -0.013 4.727 4.740 -0.000 0.000 0.237 11 N C 0.005 175.587 175.510 0.121 0.000 1.258 11 N CA 0.746 53.828 53.050 0.054 0.000 0.866 11 N CB -0.230 38.281 38.487 0.040 0.000 1.102 11 N HN 0.549 nan 8.380 nan 0.000 0.440 12 N N 0.990 119.764 118.700 0.124 0.000 2.714 12 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 12 N C -0.528 175.161 175.510 0.299 0.000 1.117 12 N CA 0.971 54.123 53.050 0.170 0.000 0.719 12 N CB -0.651 37.940 38.487 0.173 0.000 1.081 12 N HN 0.659 nan 8.380 nan 0.000 0.557 13 R N -3.165 117.501 120.500 0.277 0.000 3.951 13 R HA -0.185 4.155 4.340 -0.000 0.000 0.352 13 R C -0.255 176.305 176.300 0.433 0.000 1.178 13 R CA 0.975 57.289 56.100 0.357 0.000 0.949 13 R CB -2.009 28.531 30.300 0.400 0.000 1.452 13 R HN 0.130 nan 8.270 nan 0.000 0.540 14 V N 2.299 122.420 119.914 0.345 0.000 2.540 14 V HA -0.018 4.102 4.120 -0.000 0.000 0.297 14 V C 1.800 178.009 176.094 0.191 0.000 1.024 14 V CA 1.339 63.722 62.300 0.140 0.000 1.105 14 V CB 0.665 32.564 31.823 0.126 0.000 0.938 14 V HN 0.361 nan 8.190 nan 0.000 0.482 15 I N 1.911 122.528 120.570 0.078 0.000 4.403 15 I HA 0.661 4.831 4.170 -0.000 0.000 0.331 15 I C 0.738 176.820 176.117 -0.058 0.000 1.327 15 I CA 0.155 61.563 61.300 0.179 0.000 1.175 15 I CB 0.747 38.902 38.000 0.258 0.000 1.165 15 I HN 0.601 nan 8.210 nan 0.000 0.413 16 G N 1.616 110.297 108.800 -0.198 0.000 2.677 16 G HA2 0.676 4.636 3.960 -0.000 0.000 0.291 16 G HA3 0.676 4.636 3.960 -0.000 0.000 0.291 16 G C -2.257 172.465 174.900 -0.297 0.000 1.435 16 G CA -0.586 44.353 45.100 -0.269 0.000 0.826 16 G HN 0.066 nan 8.290 nan 0.000 0.491 17 L N 0.424 121.492 121.223 -0.259 0.000 2.588 17 L HA 0.558 4.898 4.340 -0.000 0.000 0.263 17 L C -0.738 176.029 176.870 -0.172 0.000 0.935 17 L CA -0.175 54.542 54.840 -0.206 0.000 0.891 17 L CB 1.976 43.930 42.059 -0.175 0.000 1.318 17 L HN 0.644 nan 8.230 nan 0.000 0.409 18 D N 3.646 123.966 120.400 -0.133 0.000 2.837 18 D HA -0.207 4.433 4.640 -0.000 0.000 0.230 18 D C 0.182 176.411 176.300 -0.119 0.000 1.152 18 D CA 1.440 55.376 54.000 -0.107 0.000 0.736 18 D CB -0.720 40.023 40.800 -0.096 0.000 1.084 18 D HN 0.827 nan 8.370 nan 0.000 0.429 19 N N -2.063 116.559 118.700 -0.131 0.000 2.741 19 N HA -0.262 4.478 4.740 -0.000 0.000 0.251 19 N C 0.163 175.574 175.510 -0.164 0.000 1.112 19 N CA 1.870 54.841 53.050 -0.130 0.000 0.750 19 N CB -1.286 37.142 38.487 -0.098 0.000 1.119 19 N HN 0.781 nan 8.380 nan 0.000 0.561 20 K N -1.003 119.272 120.400 -0.209 0.000 2.395 20 K HA 0.662 4.982 4.320 -0.000 0.000 0.247 20 K C -0.307 176.048 176.600 -0.409 0.000 0.973 20 K CA -0.897 55.223 56.287 -0.279 0.000 0.828 20 K CB 1.338 33.681 32.500 -0.261 0.000 1.272 20 K HN -0.069 nan 8.250 nan 0.000 0.439 21 M N 2.788 122.036 119.600 -0.586 0.000 2.184 21 M HA 0.194 4.674 4.480 -0.000 0.000 0.351 21 M C -1.954 173.669 176.300 -1.130 0.000 1.395 21 M CA -1.708 52.941 55.300 -1.084 0.000 1.117 21 M CB 0.759 32.482 32.600 -1.462 0.000 1.708 21 M HN 0.410 nan 8.290 nan 0.000 0.468 22 P HA 0.124 nan 4.420 nan 0.000 0.220 22 P C -1.811 175.388 177.300 -0.168 0.000 1.806 22 P CA 0.185 63.043 63.100 -0.402 0.000 0.976 22 P CB -0.877 30.726 31.700 -0.161 0.000 1.952 23 W N -0.408 120.745 121.300 -0.245 0.000 3.057 23 W HA 0.390 5.050 4.660 0.000 0.000 0.328 23 W C -1.534 174.787 176.519 -0.331 0.000 1.232 23 W CA -0.746 56.477 57.345 -0.203 0.000 1.187 23 W CB -0.003 29.327 29.460 -0.218 0.000 1.417 23 W HN -0.068 nan 8.180 nan 0.000 0.569 24 H N 1.977 121.275 119.070 0.381 0.000 2.476 24 H HA 0.694 5.250 4.556 -0.000 0.000 0.328 24 H C -1.117 174.407 175.328 0.326 0.000 1.073 24 H CA -0.735 55.464 56.048 0.252 0.000 1.229 24 H CB 2.212 32.059 29.762 0.141 0.000 1.432 24 H HN 0.529 nan 8.280 nan 0.000 0.477 25 L N 6.369 127.787 121.223 0.325 0.000 2.367 25 L HA 0.165 4.505 4.340 -0.000 0.000 0.263 25 L C -2.037 174.848 176.870 0.025 0.000 1.473 25 L CA -0.856 54.061 54.840 0.129 0.000 0.807 25 L CB 1.301 43.370 42.059 0.017 0.000 0.968 25 L HN 0.329 nan 8.230 nan 0.000 0.520 26 P HA -0.176 nan 4.420 nan 0.000 0.221 26 P C 1.265 178.534 177.300 -0.051 0.000 1.145 26 P CA 1.442 64.541 63.100 -0.001 0.000 0.795 26 P CB 0.349 32.057 31.700 0.014 0.000 0.775 27 A N 1.504 124.249 122.820 -0.125 0.000 2.019 27 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 27 A C 2.302 179.771 177.584 -0.191 0.000 1.164 27 A CA 1.703 53.633 52.037 -0.178 0.000 0.644 27 A CB -1.254 17.582 19.000 -0.272 0.000 0.805 27 A HN 0.416 nan 8.150 nan 0.000 0.449 28 E N 0.401 120.480 120.200 -0.202 0.000 2.160 28 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 28 E C 1.693 178.303 176.600 0.018 0.000 0.991 28 E CA 1.442 57.788 56.400 -0.090 0.000 0.810 28 E CB -0.544 29.143 29.700 -0.021 0.000 0.742 28 E HN 0.634 nan 8.360 nan 0.000 0.466 29 L N 0.535 121.760 121.223 0.005 0.000 2.131 29 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 29 L C 2.774 179.703 176.870 0.098 0.000 1.087 29 L CA 1.107 55.980 54.840 0.055 0.000 0.767 29 L CB -0.625 41.437 42.059 0.004 0.000 0.917 29 L HN 0.140 nan 8.230 nan 0.000 0.441 30 Q N 0.490 120.307 119.800 0.029 0.000 2.084 30 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 30 Q C 2.384 178.385 176.000 0.002 0.000 0.978 30 Q CA 1.339 57.150 55.803 0.014 0.000 0.844 30 Q CB -0.310 28.417 28.738 -0.018 0.000 0.898 30 Q HN 0.510 nan 8.270 nan 0.000 0.426 31 L N -0.137 121.075 121.223 -0.018 0.000 2.017 31 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 31 L C 2.394 179.272 176.870 0.012 0.000 1.073 31 L CA 1.173 55.981 54.840 -0.053 0.000 0.745 31 L CB -0.467 41.563 42.059 -0.047 0.000 0.894 31 L HN 0.144 nan 8.230 nan 0.000 0.432 32 F N 0.999 120.925 119.950 -0.040 0.000 2.095 32 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 32 F C 2.657 178.435 175.800 -0.037 0.000 1.104 32 F CA 2.023 60.010 58.000 -0.022 0.000 1.232 32 F CB -0.163 38.834 39.000 -0.004 0.000 0.987 32 F HN -0.112 nan 8.300 nan 0.000 0.475 33 K N 0.038 120.499 120.400 0.101 0.000 2.057 33 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 33 K C 2.375 178.914 176.600 -0.102 0.000 1.049 33 K CA 1.619 57.906 56.287 -0.001 0.000 0.931 33 K CB -0.265 32.281 32.500 0.077 0.000 0.714 33 K HN 0.139 nan 8.250 nan 0.000 0.440 34 R N 0.363 120.815 120.500 -0.080 0.000 2.120 34 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 34 R C 1.722 177.952 176.300 -0.117 0.000 1.123 34 R CA 1.708 57.757 56.100 -0.085 0.000 0.975 34 R CB -0.413 29.840 30.300 -0.080 0.000 0.866 34 R HN 0.295 nan 8.270 nan 0.000 0.446 35 A N -1.251 121.462 122.820 -0.179 0.000 2.132 35 A HA 0.026 4.346 4.320 -0.000 0.000 0.213 35 A C 1.795 179.179 177.584 -0.334 0.000 1.154 35 A CA 1.161 53.080 52.037 -0.197 0.000 0.753 35 A CB -0.243 18.651 19.000 -0.176 0.000 0.826 35 A HN 0.552 nan 8.150 nan 0.000 0.469 36 T N -3.638 110.672 114.554 -0.406 0.000 2.969 36 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 36 T C 0.456 175.022 174.700 -0.223 0.000 1.021 36 T CA -0.260 61.593 62.100 -0.411 0.000 1.003 36 T CB -0.441 68.003 68.868 -0.706 0.000 1.040 36 T HN 0.101 nan 8.240 nan 0.000 0.492 37 L N 3.253 124.378 121.223 -0.163 0.000 2.628 37 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 37 L C 1.361 178.194 176.870 -0.062 0.000 1.209 37 L CA 1.513 56.304 54.840 -0.083 0.000 0.930 37 L CB -0.621 41.406 42.059 -0.054 0.000 1.183 37 L HN 0.690 nan 8.230 nan 0.000 0.492 38 G N 2.936 111.711 108.800 -0.042 0.000 2.143 38 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 38 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 38 G C 0.367 175.247 174.900 -0.032 0.000 0.981 38 G CA 0.477 45.560 45.100 -0.029 0.000 0.665 38 G HN 0.629 nan 8.290 nan 0.000 0.528 39 K N 0.427 120.797 120.400 -0.050 0.000 2.340 39 K HA 0.593 4.913 4.320 -0.000 0.000 0.244 39 K C -2.809 173.767 176.600 -0.040 0.000 0.973 39 K CA -2.319 53.938 56.287 -0.050 0.000 0.828 39 K CB 2.423 34.874 32.500 -0.081 0.000 1.226 39 K HN -0.049 nan 8.250 nan 0.000 0.437 40 P HA 0.116 nan 4.420 nan 0.000 0.271 40 P C -0.688 176.598 177.300 -0.023 0.000 1.216 40 P CA -0.131 62.959 63.100 -0.017 0.000 0.771 40 P CB 0.193 31.888 31.700 -0.008 0.000 0.864 41 I N -0.011 120.557 120.570 -0.004 0.000 2.530 41 I HA 0.679 4.849 4.170 -0.000 0.000 0.297 41 I C -0.906 175.231 176.117 0.033 0.000 1.011 41 I CA -1.282 60.028 61.300 0.017 0.000 1.107 41 I CB 2.237 40.271 38.000 0.056 0.000 1.285 41 I HN -0.066 nan 8.210 nan 0.000 0.436 42 V N 6.961 126.899 119.914 0.039 0.000 2.487 42 V HA 0.609 4.729 4.120 -0.000 0.000 0.298 42 V C 0.025 176.136 176.094 0.029 0.000 1.028 42 V CA -0.445 61.870 62.300 0.025 0.000 0.860 42 V CB 1.691 33.526 31.823 0.019 0.000 0.991 42 V HN 0.922 nan 8.190 nan 0.000 0.427 43 M N 3.273 122.881 119.600 0.013 0.000 2.575 43 M HA 0.858 5.338 4.480 -0.000 0.000 0.284 43 M C 0.000 176.284 176.300 -0.028 0.000 1.253 43 M CA -0.539 54.764 55.300 0.004 0.000 0.861 43 M CB 2.182 34.823 32.600 0.069 0.000 1.733 43 M HN 0.610 nan 8.290 nan 0.000 0.462 44 G N 1.038 109.802 108.800 -0.059 0.000 2.572 44 G HA2 0.335 4.295 3.960 -0.000 0.000 0.261 44 G HA3 0.335 4.295 3.960 -0.000 0.000 0.261 44 G C 0.630 175.504 174.900 -0.043 0.000 1.197 44 G CA -0.500 44.551 45.100 -0.080 0.000 0.870 44 G HN 1.040 nan 8.290 nan 0.000 0.548 45 R N 0.163 120.586 120.500 -0.128 0.000 2.096 45 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 45 R C 1.856 178.193 176.300 0.062 0.000 1.127 45 R CA 1.618 57.661 56.100 -0.096 0.000 0.968 45 R CB -0.514 29.500 30.300 -0.476 0.000 0.861 45 R HN 0.507 nan 8.270 nan 0.000 0.440 46 N N 0.719 119.413 118.700 -0.010 0.000 2.120 46 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 46 N C 1.305 176.811 175.510 -0.007 0.000 1.024 46 N CA 2.323 55.368 53.050 -0.009 0.000 0.852 46 N CB -0.456 38.008 38.487 -0.039 0.000 1.003 46 N HN 0.282 nan 8.380 nan 0.000 0.424 47 T N -0.106 114.444 114.554 -0.006 0.000 2.746 47 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 47 T C 1.495 176.223 174.700 0.048 0.000 1.039 47 T CA 1.114 63.208 62.100 -0.009 0.000 1.142 47 T CB -0.543 68.309 68.868 -0.026 0.000 0.866 47 T HN 0.331 nan 8.240 nan 0.000 0.444 48 F N 2.128 122.071 119.950 -0.012 0.000 2.134 48 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 48 F C 2.150 177.965 175.800 0.026 0.000 1.097 48 F CA 1.245 59.261 58.000 0.026 0.000 1.264 48 F CB -0.411 38.641 39.000 0.087 0.000 1.001 48 F HN 0.150 nan 8.300 nan 0.000 0.479 49 E N -0.183 119.962 120.200 -0.093 0.000 2.118 49 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 49 E C 2.309 178.780 176.600 -0.215 0.000 0.992 49 E CA 1.642 57.924 56.400 -0.196 0.000 0.804 49 E CB -0.237 29.453 29.700 -0.017 0.000 0.741 49 E HN 0.362 nan 8.360 nan 0.000 0.458 50 S N 0.482 116.092 115.700 -0.150 0.000 2.368 50 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 50 S C 2.009 176.505 174.600 -0.174 0.000 1.029 50 S CA 0.789 58.901 58.200 -0.146 0.000 0.988 50 S CB -0.128 62.998 63.200 -0.124 0.000 0.838 50 S HN 0.199 nan 8.310 nan 0.000 0.462 51 I N 0.943 121.399 120.570 -0.190 0.000 2.315 51 I HA -0.036 4.134 4.170 -0.000 0.000 0.248 51 I C 1.940 177.925 176.117 -0.220 0.000 1.117 51 I CA 0.928 62.122 61.300 -0.178 0.000 1.404 51 I CB -0.537 37.394 38.000 -0.115 0.000 1.071 51 I HN 0.500 nan 8.210 nan 0.000 0.419 52 G N 1.983 110.563 108.800 -0.366 0.000 2.136 52 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 52 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 52 G C 0.284 174.970 174.900 -0.357 0.000 0.989 52 G CA 0.249 45.128 45.100 -0.369 0.000 0.682 52 G HN 0.629 nan 8.290 nan 0.000 0.522 53 R N -2.301 117.956 120.500 -0.405 0.000 3.570 53 R HA 0.348 4.688 4.340 -0.000 0.000 0.270 53 R C -3.505 172.907 176.300 0.186 0.000 0.980 53 R CA -1.210 54.847 56.100 -0.072 0.000 0.944 53 R CB -0.429 29.852 30.300 -0.032 0.000 1.278 53 R HN 0.035 nan 8.270 nan 0.000 0.549 54 P HA 0.151 nan 4.420 nan 0.000 0.268 54 P C -0.365 177.027 177.300 0.153 0.000 1.205 54 P CA -0.236 63.027 63.100 0.271 0.000 0.771 54 P CB 0.510 32.314 31.700 0.173 0.000 0.858 55 L N 4.793 126.101 121.223 0.142 0.000 2.312 55 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 55 L C -1.971 174.948 176.870 0.081 0.000 1.070 55 L CA -2.174 52.733 54.840 0.111 0.000 0.805 55 L CB 0.754 42.904 42.059 0.152 0.000 1.174 55 L HN 0.205 nan 8.230 nan 0.000 0.434 56 P HA 0.129 nan 4.420 nan 0.000 0.271 56 P C 0.663 177.984 177.300 0.035 0.000 1.218 56 P CA 0.144 63.269 63.100 0.042 0.000 0.780 56 P CB 0.851 32.571 31.700 0.034 0.000 0.901 57 G N 0.861 109.675 108.800 0.023 0.000 2.155 57 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 57 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 57 G C 0.155 175.058 174.900 0.006 0.000 0.983 57 G CA 0.014 45.121 45.100 0.012 0.000 0.676 57 G HN 0.609 nan 8.290 nan 0.000 0.528 58 R N -1.339 119.170 120.500 0.015 0.000 2.807 58 R HA 0.674 5.014 4.340 -0.000 0.000 0.276 58 R C -0.436 175.872 176.300 0.013 0.000 0.979 58 R CA -1.058 55.046 56.100 0.007 0.000 0.928 58 R CB 1.484 31.791 30.300 0.012 0.000 1.191 58 R HN 0.214 nan 8.270 nan 0.000 0.471 59 L N 2.618 123.843 121.223 0.003 0.000 2.325 59 L HA 0.257 4.597 4.340 -0.000 0.000 0.284 59 L C -0.786 176.088 176.870 0.007 0.000 1.089 59 L CA 0.228 55.069 54.840 0.003 0.000 0.836 59 L CB 0.348 42.405 42.059 -0.004 0.000 1.184 59 L HN 0.478 nan 8.230 nan 0.000 0.444 60 N N 7.236 125.942 118.700 0.009 0.000 2.408 60 N HA 0.319 5.059 4.740 -0.000 0.000 0.257 60 N C -0.878 174.608 175.510 -0.039 0.000 1.064 60 N CA -0.091 52.964 53.050 0.008 0.000 0.952 60 N CB 1.232 39.736 38.487 0.028 0.000 1.093 60 N HN 0.554 nan 8.380 nan 0.000 0.490 61 I N 2.348 122.900 120.570 -0.030 0.000 2.389 61 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 61 I C -0.213 175.868 176.117 -0.060 0.000 0.999 61 I CA -0.944 60.329 61.300 -0.046 0.000 1.129 61 I CB 1.932 39.919 38.000 -0.021 0.000 1.288 61 I HN 0.000 nan 8.210 nan 0.000 0.444 62 V N 7.146 127.004 119.914 -0.094 0.000 2.394 62 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 62 V C -0.052 176.001 176.094 -0.069 0.000 1.031 62 V CA -0.617 61.632 62.300 -0.086 0.000 0.881 62 V CB 1.923 33.682 31.823 -0.107 0.000 0.982 62 V HN 0.520 nan 8.190 nan 0.000 0.451 63 L N 4.999 126.176 121.223 -0.076 0.000 2.255 63 L HA 0.679 5.019 4.340 -0.000 0.000 0.289 63 L C 0.047 176.843 176.870 -0.123 0.000 1.046 63 L CA 0.331 55.127 54.840 -0.074 0.000 0.816 63 L CB 1.174 43.203 42.059 -0.051 0.000 1.197 63 L HN 0.793 nan 8.230 nan 0.000 0.427 64 S N 3.344 118.969 115.700 -0.126 0.000 2.575 64 S HA 0.617 5.087 4.470 -0.000 0.000 0.278 64 S C 0.314 174.856 174.600 -0.097 0.000 1.139 64 S CA -0.157 57.934 58.200 -0.181 0.000 0.954 64 S CB 1.859 64.846 63.200 -0.355 0.000 1.054 64 S HN 0.713 nan 8.310 nan 0.000 0.483 65 R N 1.286 121.736 120.500 -0.083 0.000 2.334 65 R HA 0.616 4.956 4.340 -0.000 0.000 0.216 65 R C 0.955 177.235 176.300 -0.032 0.000 0.905 65 R CA 1.171 57.245 56.100 -0.044 0.000 1.064 65 R CB -1.307 28.973 30.300 -0.033 0.000 1.046 65 R HN 1.117 nan 8.270 nan 0.000 0.508 69 Y N 2.082 122.377 120.300 -0.008 0.000 2.713 69 Y HA 0.333 4.883 4.550 -0.000 0.000 0.341 69 Y C 1.417 177.303 175.900 -0.023 0.000 1.167 69 Y CA 1.128 59.222 58.100 -0.010 0.000 1.503 69 Y CB 0.768 39.219 38.460 -0.015 0.000 1.199 69 Y HN 0.622 nan 8.280 nan 0.000 0.525 70 Q N 6.286 125.940 119.800 -0.242 0.000 2.409 70 Q HA 0.339 4.679 4.340 -0.000 0.000 0.345 70 Q C -2.807 173.058 176.000 -0.225 0.000 0.847 70 Q CA -1.585 54.112 55.803 -0.176 0.000 1.092 70 Q CB 0.122 28.814 28.738 -0.076 0.000 1.377 70 Q HN 0.390 nan 8.270 nan 0.000 0.399 71 P HA 0.044 nan 4.420 nan 0.000 0.268 71 P C -0.409 176.821 177.300 -0.117 0.000 1.205 71 P CA 0.219 63.195 63.100 -0.207 0.000 0.771 71 P CB 1.039 32.632 31.700 -0.179 0.000 0.858 72 E N 0.315 120.485 120.200 -0.050 0.000 2.398 72 E HA 0.333 4.683 4.350 -0.000 0.000 0.263 72 E C 1.243 177.841 176.600 -0.002 0.000 1.046 72 E CA 0.944 57.328 56.400 -0.028 0.000 0.908 72 E CB -0.037 29.655 29.700 -0.014 0.000 0.963 72 E HN 0.774 nan 8.360 nan 0.000 0.431 73 G N 0.924 109.717 108.800 -0.012 0.000 2.175 73 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 73 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 73 G C -0.053 174.828 174.900 -0.032 0.000 0.982 73 G CA 0.170 45.273 45.100 0.005 0.000 0.641 73 G HN 0.796 nan 8.290 nan 0.000 0.527 74 V N -2.737 117.117 119.914 -0.101 0.000 3.007 74 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 74 V C 0.013 176.030 176.094 -0.127 0.000 1.120 74 V CA -0.228 61.972 62.300 -0.167 0.000 0.980 74 V CB 1.869 33.437 31.823 -0.424 0.000 1.033 74 V HN 0.415 nan 8.190 nan 0.000 0.429 75 T N 3.272 117.766 114.554 -0.100 0.000 2.780 75 T HA 0.612 4.962 4.350 -0.000 0.000 0.294 75 T C -0.176 174.486 174.700 -0.063 0.000 0.949 75 T CA -0.144 61.918 62.100 -0.064 0.000 1.074 75 T CB 1.110 69.953 68.868 -0.042 0.000 0.910 75 T HN 0.755 nan 8.240 nan 0.000 0.501 76 V N 4.694 124.588 119.914 -0.033 0.000 2.513 76 V HA 0.764 4.884 4.120 -0.000 0.000 0.299 76 V C 0.031 176.124 176.094 -0.003 0.000 1.035 76 V CA -0.728 61.571 62.300 -0.002 0.000 0.889 76 V CB 1.565 33.422 31.823 0.058 0.000 0.988 76 V HN 0.815 nan 8.190 nan 0.000 0.440 77 V N 1.612 121.520 119.914 -0.009 0.000 3.114 77 V HA 0.931 5.051 4.120 -0.000 0.000 0.308 77 V C 0.352 176.437 176.094 -0.016 0.000 1.168 77 V CA 0.015 62.309 62.300 -0.010 0.000 1.015 77 V CB 1.891 33.707 31.823 -0.012 0.000 1.050 77 V HN 0.867 nan 8.190 nan 0.000 0.433 78 A N 1.653 124.465 122.820 -0.012 0.000 2.169 78 A HA 0.589 4.909 4.320 -0.000 0.000 0.210 78 A C 1.085 178.659 177.584 -0.015 0.000 1.168 78 A CA 1.085 53.112 52.037 -0.016 0.000 0.813 78 A CB -0.336 18.659 19.000 -0.009 0.000 0.861 78 A HN 1.701 nan 8.150 nan 0.000 0.481 79 T N -5.172 109.376 114.554 -0.010 0.000 2.841 79 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 79 T C 0.574 175.273 174.700 -0.002 0.000 1.166 79 T CA -0.218 61.879 62.100 -0.006 0.000 1.007 79 T CB 0.707 69.574 68.868 -0.001 0.000 1.253 79 T HN 0.065 nan 8.240 nan 0.000 0.511 80 L N 1.639 122.864 121.223 0.004 0.000 2.012 80 L HA 0.106 4.446 4.340 -0.000 0.000 0.210 80 L C 3.042 179.918 176.870 0.010 0.000 1.073 80 L CA 3.033 57.879 54.840 0.011 0.000 0.748 80 L CB -1.387 40.684 42.059 0.019 0.000 0.891 80 L HN 1.053 nan 8.230 nan 0.000 0.431 81 E N -0.801 119.404 120.200 0.009 0.000 2.085 81 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 81 E C 1.872 178.475 176.600 0.005 0.000 0.994 81 E CA 1.692 58.097 56.400 0.008 0.000 0.801 81 E CB -1.035 28.669 29.700 0.006 0.000 0.743 81 E HN 0.668 nan 8.360 nan 0.000 0.453 82 D N 0.023 120.425 120.400 0.002 0.000 2.117 82 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 82 D C 2.297 178.597 176.300 -0.000 0.000 0.987 82 D CA 1.673 55.673 54.000 0.000 0.000 0.829 82 D CB -0.532 40.266 40.800 -0.002 0.000 0.961 82 D HN 0.494 nan 8.370 nan 0.000 0.460 83 A N 0.842 123.662 122.820 0.000 0.000 1.908 83 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 83 A C 2.573 180.160 177.584 0.005 0.000 1.181 83 A CA 1.325 53.362 52.037 0.001 0.000 0.627 83 A CB -0.808 18.193 19.000 0.003 0.000 0.818 83 A HN 0.148 nan 8.150 nan 0.000 0.445 84 V N -0.342 119.577 119.914 0.008 0.000 2.287 84 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 84 V C 2.598 178.696 176.094 0.007 0.000 1.053 84 V CA 2.112 64.418 62.300 0.010 0.000 1.027 84 V CB -0.840 30.990 31.823 0.013 0.000 0.646 84 V HN 0.395 nan 8.190 nan 0.000 0.447 85 V N 0.357 120.274 119.914 0.005 0.000 2.287 85 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 85 V C 2.711 178.806 176.094 0.001 0.000 1.053 85 V CA 2.093 64.395 62.300 0.003 0.000 1.027 85 V CB -1.266 30.559 31.823 0.002 0.000 0.646 85 V HN 0.572 nan 8.190 nan 0.000 0.447 86 A N -0.016 122.804 122.820 -0.001 0.000 1.978 86 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 86 A C 2.360 179.943 177.584 -0.002 0.000 1.170 86 A CA 1.999 54.034 52.037 -0.003 0.000 0.636 86 A CB -0.680 18.317 19.000 -0.006 0.000 0.810 86 A HN 0.604 nan 8.150 nan 0.000 0.448 87 A N -1.473 121.347 122.820 0.000 0.000 2.066 87 A HA 0.375 4.695 4.320 -0.000 0.000 0.218 87 A C 2.041 179.626 177.584 0.002 0.000 1.157 87 A CA 1.585 53.622 52.037 0.001 0.000 0.670 87 A CB -1.177 17.825 19.000 0.004 0.000 0.804 87 A HN 2.000 nan 8.150 nan 0.000 0.453 88 G N -0.353 108.449 108.800 0.003 0.000 2.556 88 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.283 88 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.283 88 G C 0.041 174.944 174.900 0.005 0.000 1.177 88 G CA 0.468 45.570 45.100 0.003 0.000 0.978 88 G HN 0.581 nan 8.290 nan 0.000 0.554 89 D N 1.034 121.437 120.400 0.005 0.000 2.767 89 D HA 0.475 5.115 4.640 -0.000 0.000 0.241 89 D C 0.659 176.964 176.300 0.008 0.000 1.187 89 D CA 0.477 54.481 54.000 0.007 0.000 0.999 89 D CB -0.035 40.768 40.800 0.006 0.000 1.042 89 D HN 1.036 nan 8.370 nan 0.000 0.510 90 V N -0.662 119.258 119.914 0.009 0.000 3.046 90 V HA 0.555 4.675 4.120 -0.000 0.000 0.316 90 V C 1.265 177.368 176.094 0.016 0.000 1.104 90 V CA -0.811 61.496 62.300 0.010 0.000 1.006 90 V CB 1.999 33.827 31.823 0.007 0.000 1.058 90 V HN -0.009 nan 8.190 nan 0.000 0.440 91 E N 0.855 121.067 120.200 0.020 0.000 2.150 91 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 91 E C 0.642 177.264 176.600 0.037 0.000 0.985 91 E CA 1.687 58.105 56.400 0.029 0.000 0.814 91 E CB 0.232 29.951 29.700 0.033 0.000 0.752 91 E HN 0.888 nan 8.360 nan 0.000 0.466 92 E N -0.731 119.490 120.200 0.034 0.000 2.363 92 E HA 0.352 4.702 4.350 -0.000 0.000 0.281 92 E C -1.755 174.859 176.600 0.023 0.000 0.953 92 E CA -0.913 55.513 56.400 0.044 0.000 0.778 92 E CB 0.864 30.604 29.700 0.067 0.000 1.220 92 E HN 0.085 nan 8.360 nan 0.000 0.431 93 L N 0.807 122.047 121.223 0.027 0.000 2.354 93 L HA 0.690 5.030 4.340 -0.000 0.000 0.269 93 L C -1.022 175.852 176.870 0.007 0.000 1.005 93 L CA -0.756 54.089 54.840 0.009 0.000 0.819 93 L CB 1.656 43.724 42.059 0.016 0.000 1.311 93 L HN 0.439 nan 8.230 nan 0.000 0.423 94 M N 4.170 123.752 119.600 -0.028 0.000 2.114 94 M HA 0.483 4.963 4.480 -0.000 0.000 0.332 94 M C -0.728 175.585 176.300 0.021 0.000 1.014 94 M CA -0.288 54.979 55.300 -0.056 0.000 0.956 94 M CB 1.194 33.685 32.600 -0.182 0.000 1.551 94 M HN 0.633 nan 8.290 nan 0.000 0.427 95 I N 5.161 125.784 120.570 0.088 0.000 2.371 95 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 95 I C 1.267 177.520 176.117 0.226 0.000 1.028 95 I CA -0.064 61.319 61.300 0.137 0.000 1.345 95 I CB 0.726 38.828 38.000 0.170 0.000 1.407 95 I HN 0.720 nan 8.210 nan 0.000 0.501 96 I N 2.995 123.671 120.570 0.176 0.000 3.927 96 I HA 0.649 4.819 4.170 -0.000 0.000 0.332 96 I C 0.548 176.709 176.117 0.073 0.000 1.485 96 I CA -0.265 61.196 61.300 0.268 0.000 1.131 96 I CB 0.074 38.290 38.000 0.360 0.000 1.092 96 I HN 0.719 nan 8.210 nan 0.000 0.410 97 G N 0.340 108.924 108.800 -0.359 0.000 2.462 97 G HA2 0.179 4.139 3.960 -0.000 0.000 0.685 97 G HA3 0.179 4.139 3.960 -0.000 0.000 0.685 97 G C -0.256 174.393 174.900 -0.419 0.000 1.295 97 G CA -0.581 43.991 45.100 -0.880 0.000 0.941 97 G HN 0.576 nan 8.290 nan 0.000 0.554 98 G N -1.194 107.397 108.800 -0.348 0.000 2.574 98 G HA2 0.718 4.678 3.960 -0.000 0.000 0.248 98 G HA3 0.718 4.678 3.960 -0.000 0.000 0.248 98 G C 1.625 176.284 174.900 -0.402 0.000 1.422 98 G CA 1.246 46.129 45.100 -0.362 0.000 1.051 98 G HN 2.010 nan 8.290 nan 0.000 0.560 99 A N -1.170 121.609 122.820 -0.068 0.000 1.892 99 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 99 A C 2.464 180.091 177.584 0.072 0.000 1.188 99 A CA 2.859 54.976 52.037 0.134 0.000 0.631 99 A CB -1.311 17.778 19.000 0.149 0.000 0.822 99 A HN 0.545 nan 8.150 nan 0.000 0.447 100 T N 0.551 115.108 114.554 0.006 0.000 2.684 100 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 100 T C 1.806 176.499 174.700 -0.011 0.000 1.036 100 T CA 1.601 63.703 62.100 0.003 0.000 1.148 100 T CB -0.347 68.512 68.868 -0.015 0.000 0.863 100 T HN 0.343 nan 8.240 nan 0.000 0.436 101 I N 0.237 120.764 120.570 -0.072 0.000 2.179 101 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 101 I C 2.254 178.382 176.117 0.018 0.000 1.088 101 I CA 1.403 62.664 61.300 -0.065 0.000 1.357 101 I CB -1.497 36.420 38.000 -0.139 0.000 1.051 101 I HN 0.230 nan 8.210 nan 0.000 0.409 102 Y N 1.972 122.268 120.300 -0.006 0.000 2.102 102 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 102 Y C 2.582 178.414 175.900 -0.114 0.000 1.178 102 Y CA 1.308 59.359 58.100 -0.081 0.000 1.146 102 Y CB -1.387 36.958 38.460 -0.191 0.000 0.968 102 Y HN 0.315 nan 8.280 nan 0.000 0.504 103 N N 0.015 118.771 118.700 0.093 0.000 2.120 103 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 103 N C 1.723 177.273 175.510 0.067 0.000 1.024 103 N CA 1.512 54.595 53.050 0.054 0.000 0.852 103 N CB -0.559 37.963 38.487 0.058 0.000 1.003 103 N HN 0.537 nan 8.380 nan 0.000 0.424 104 Q N -0.778 119.058 119.800 0.060 0.000 2.245 104 Q HA 0.084 4.424 4.340 -0.000 0.000 0.201 104 Q C 1.396 177.435 176.000 0.065 0.000 0.955 104 Q CA 0.752 56.587 55.803 0.053 0.000 0.870 104 Q CB 0.161 28.918 28.738 0.032 0.000 0.945 104 Q HN 0.402 nan 8.270 nan 0.000 0.461 105 C N -0.205 119.145 119.300 0.082 0.000 2.912 105 C HA 0.126 4.586 4.460 -0.000 0.000 0.274 105 C C 2.239 177.297 174.990 0.114 0.000 1.248 105 C CA -0.530 58.543 59.018 0.092 0.000 1.694 105 C CB -0.606 27.196 27.740 0.104 0.000 2.024 105 C HN 0.465 nan 8.230 nan 0.000 0.605 106 L N 2.660 123.963 121.223 0.132 0.000 2.043 106 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 106 L C 2.467 179.419 176.870 0.137 0.000 1.075 106 L CA 2.577 57.528 54.840 0.184 0.000 0.752 106 L CB -0.652 41.544 42.059 0.229 0.000 0.891 106 L HN 0.287 nan 8.230 nan 0.000 0.432 107 A N -1.146 121.727 122.820 0.088 0.000 2.121 107 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 107 A C 2.174 179.699 177.584 -0.099 0.000 1.154 107 A CA 1.231 53.225 52.037 -0.072 0.000 0.679 107 A CB -0.812 18.219 19.000 0.052 0.000 0.795 107 A HN 0.558 nan 8.150 nan 0.000 0.458 108 A N -1.055 121.760 122.820 -0.008 0.000 2.308 108 A HA 0.646 4.966 4.320 -0.000 0.000 0.217 108 A C 1.117 178.720 177.584 0.033 0.000 1.216 108 A CA 0.565 52.603 52.037 0.002 0.000 0.864 108 A CB -0.418 18.598 19.000 0.026 0.000 0.902 108 A HN 0.809 nan 8.150 nan 0.000 0.499 109 A N 0.312 123.178 122.820 0.077 0.000 2.320 109 A HA 0.443 4.763 4.320 -0.000 0.000 0.287 109 A C 0.387 178.072 177.584 0.169 0.000 1.181 109 A CA -0.314 51.821 52.037 0.163 0.000 0.831 109 A CB 0.249 19.407 19.000 0.262 0.000 1.102 109 A HN 0.323 nan 8.150 nan 0.000 0.513 110 D N 1.527 122.020 120.400 0.155 0.000 2.194 110 D HA -0.007 4.633 4.640 -0.000 0.000 0.204 110 D C 0.371 176.835 176.300 0.273 0.000 0.964 110 D CA 1.179 55.270 54.000 0.151 0.000 0.846 110 D CB 0.313 41.176 40.800 0.105 0.000 0.962 110 D HN 0.589 nan 8.370 nan 0.000 0.490 111 R N 0.020 120.698 120.500 0.296 0.000 2.725 111 R HA 0.597 4.937 4.340 -0.000 0.000 0.277 111 R C -0.874 175.548 176.300 0.203 0.000 0.987 111 R CA -0.615 55.640 56.100 0.258 0.000 0.901 111 R CB 2.349 32.775 30.300 0.209 0.000 1.207 111 R HN -0.126 nan 8.270 nan 0.000 0.463 112 L N 2.849 124.057 121.223 -0.024 0.000 2.356 112 L HA 0.482 4.822 4.340 -0.000 0.000 0.277 112 L C -1.058 175.705 176.870 -0.178 0.000 0.996 112 L CA -0.789 53.961 54.840 -0.150 0.000 0.822 112 L CB 1.384 43.103 42.059 -0.567 0.000 1.256 112 L HN 0.554 nan 8.230 nan 0.000 0.413 113 Y N 4.478 124.667 120.300 -0.185 0.000 2.504 113 Y HA 0.469 5.019 4.550 0.000 0.000 0.339 113 Y C -0.132 175.588 175.900 -0.299 0.000 0.974 113 Y CA -0.585 57.431 58.100 -0.139 0.000 1.232 113 Y CB 1.061 39.632 38.460 0.185 0.000 1.108 113 Y HN 0.349 nan 8.280 nan 0.000 0.509 114 L N 3.784 124.699 121.223 -0.514 0.000 2.313 114 L HA 0.457 4.797 4.340 -0.000 0.000 0.283 114 L C -0.280 176.267 176.870 -0.538 0.000 1.013 114 L CA -0.567 53.882 54.840 -0.652 0.000 0.816 114 L CB 1.877 43.352 42.059 -0.973 0.000 1.236 114 L HN 0.502 nan 8.230 nan 0.000 0.419 115 T N 1.996 116.366 114.554 -0.308 0.000 2.753 115 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 115 T C -0.222 174.311 174.700 -0.279 0.000 0.981 115 T CA -0.445 61.589 62.100 -0.111 0.000 0.956 115 T CB -0.114 68.803 68.868 0.082 0.000 0.936 115 T HN 0.282 nan 8.240 nan 0.000 0.463 116 H N 3.990 123.022 119.070 -0.062 0.000 2.723 116 H HA 0.312 4.868 4.556 0.000 0.000 0.294 116 H C 0.183 175.458 175.328 -0.087 0.000 1.079 116 H CA -0.287 55.697 56.048 -0.106 0.000 1.411 116 H CB 0.638 30.349 29.762 -0.084 0.000 1.439 116 H HN 0.505 nan 8.280 nan 0.000 0.474 117 I N 2.347 122.835 120.570 -0.138 0.000 2.331 117 I HA 0.040 4.210 4.170 -0.000 0.000 0.292 117 I C 0.993 177.024 176.117 -0.143 0.000 0.998 117 I CA -0.365 60.801 61.300 -0.223 0.000 1.267 117 I CB 1.249 38.828 38.000 -0.702 0.000 1.386 117 I HN 0.479 nan 8.210 nan 0.000 0.476 118 E N 7.526 127.709 120.200 -0.028 0.000 1.791 118 E HA 0.274 4.624 4.350 -0.000 0.000 0.263 118 E C -1.338 175.261 176.600 -0.002 0.000 1.213 118 E CA -0.306 56.095 56.400 0.002 0.000 0.991 118 E CB 0.301 30.029 29.700 0.047 0.000 1.068 118 E HN 0.411 nan 8.360 nan 0.000 0.417 119 L N 3.102 124.292 121.223 -0.055 0.000 2.676 119 L HA 0.290 4.630 4.340 -0.000 0.000 0.262 119 L C -1.327 175.535 176.870 -0.015 0.000 0.932 119 L CA -0.197 54.608 54.840 -0.057 0.000 0.932 119 L CB 2.204 44.096 42.059 -0.279 0.000 1.355 119 L HN 0.102 nan 8.230 nan 0.000 0.421 120 T N 3.539 118.114 114.554 0.035 0.000 2.738 120 T HA 0.617 4.967 4.350 -0.000 0.000 0.298 120 T C -0.257 174.486 174.700 0.072 0.000 0.962 120 T CA 0.009 62.142 62.100 0.055 0.000 0.972 120 T CB 0.709 69.611 68.868 0.056 0.000 0.928 120 T HN 0.744 nan 8.240 nan 0.000 0.474 121 T N 2.556 117.162 114.554 0.088 0.000 2.865 121 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 121 T C -0.949 173.809 174.700 0.096 0.000 1.119 121 T CA -0.904 61.254 62.100 0.095 0.000 1.007 121 T CB 1.258 70.197 68.868 0.118 0.000 1.225 121 T HN 0.525 nan 8.240 nan 0.000 0.515 122 E N 0.411 120.655 120.200 0.072 0.000 2.366 122 E HA 0.527 4.877 4.350 -0.000 0.000 0.266 122 E C -0.044 176.562 176.600 0.010 0.000 1.051 122 E CA -0.737 55.699 56.400 0.060 0.000 0.884 122 E CB 1.121 30.845 29.700 0.041 0.000 1.006 122 E HN 0.733 nan 8.360 nan 0.000 0.417 123 G N 0.872 109.662 108.800 -0.017 0.000 2.696 123 G HA2 0.308 4.268 3.960 -0.000 0.000 0.295 123 G HA3 0.308 4.268 3.960 -0.000 0.000 0.295 123 G C -0.630 174.029 174.900 -0.402 0.000 1.398 123 G CA -0.662 44.289 45.100 -0.249 0.000 0.920 123 G HN 0.573 nan 8.290 nan 0.000 0.492 124 D N -1.529 118.532 120.400 -0.564 0.000 2.500 124 D HA 0.189 4.829 4.640 -0.000 0.000 0.218 124 D C 0.468 176.288 176.300 -0.801 0.000 1.140 124 D CA 0.106 53.781 54.000 -0.541 0.000 0.830 124 D CB 0.865 41.544 40.800 -0.201 0.000 1.055 124 D HN 0.277 nan 8.370 nan 0.000 0.512 125 T N 0.304 114.268 114.554 -0.983 0.000 2.921 125 T HA 0.409 4.759 4.350 -0.000 0.000 0.297 125 T C -1.259 173.042 174.700 -0.664 0.000 1.013 125 T CA -0.697 61.056 62.100 -0.578 0.000 0.990 125 T CB 1.504 70.229 68.868 -0.239 0.000 1.023 125 T HN 0.069 nan 8.240 nan 0.000 0.447 126 W N 1.963 123.344 121.300 0.136 0.000 2.736 126 W HA 0.497 5.157 4.660 -0.000 0.000 0.335 126 W C -0.266 176.398 176.519 0.241 0.000 1.059 126 W CA -1.586 55.868 57.345 0.182 0.000 1.226 126 W CB 1.225 30.770 29.460 0.140 0.000 1.416 126 W HN 0.591 nan 8.180 nan 0.000 0.505 127 F N 4.242 124.381 119.950 0.315 0.000 2.553 127 F HA 0.084 4.611 4.527 0.000 0.000 0.356 127 F C -1.370 174.580 175.800 0.249 0.000 1.142 127 F CA -0.852 57.272 58.000 0.207 0.000 1.322 127 F CB 0.309 39.356 39.000 0.078 0.000 1.126 127 F HN -0.067 nan 8.300 nan 0.000 0.599 128 P HA -0.058 nan 4.420 nan 0.000 0.269 128 P C -1.092 176.308 177.300 0.167 0.000 1.215 128 P CA -0.077 63.003 63.100 -0.033 0.000 0.780 128 P CB 0.456 32.061 31.700 -0.158 0.000 0.898 129 D N 1.419 121.884 120.400 0.107 0.000 2.489 129 D HA -0.037 4.603 4.640 -0.000 0.000 0.237 129 D C 0.769 177.107 176.300 0.063 0.000 1.212 129 D CA -0.157 53.874 54.000 0.051 0.000 1.058 129 D CB -0.610 40.170 40.800 -0.033 0.000 1.098 129 D HN 0.313 nan 8.370 nan 0.000 0.509 130 Y N 0.889 121.310 120.300 0.201 0.000 2.439 130 Y HA 0.081 4.631 4.550 -0.000 0.000 0.292 130 Y C 1.360 177.516 175.900 0.428 0.000 1.130 130 Y CA 0.412 58.718 58.100 0.343 0.000 1.254 130 Y CB -0.309 38.313 38.460 0.271 0.000 1.000 130 Y HN 0.128 nan 8.280 nan 0.000 0.554 131 E N 1.037 121.027 120.200 -0.350 0.000 2.515 131 E HA -0.117 4.233 4.350 -0.000 0.000 0.201 131 E C 1.333 177.915 176.600 -0.030 0.000 1.071 131 E CA 0.357 56.682 56.400 -0.125 0.000 0.880 131 E CB -0.157 29.377 29.700 -0.276 0.000 0.828 131 E HN 0.724 nan 8.360 nan 0.000 0.540 132 Q N -0.520 119.223 119.800 -0.095 0.000 2.436 132 Q HA -0.031 4.309 4.340 -0.000 0.000 0.209 132 Q C 0.262 176.079 176.000 -0.305 0.000 0.965 132 Q CA 0.705 56.369 55.803 -0.232 0.000 0.910 132 Q CB 0.092 28.610 28.738 -0.367 0.000 0.980 132 Q HN 0.417 nan 8.270 nan 0.000 0.491 133 Y N 0.780 121.178 120.300 0.163 0.000 2.650 133 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 133 Y C 0.495 176.350 175.900 -0.075 0.000 1.082 133 Y CA -1.512 56.589 58.100 0.002 0.000 1.171 133 Y CB 1.019 39.430 38.460 -0.082 0.000 1.326 133 Y HN 0.007 nan 8.280 nan 0.000 0.513 134 N N -0.228 118.351 118.700 -0.201 0.000 2.361 134 N HA 0.402 5.142 4.740 -0.000 0.000 0.302 134 N C -1.895 173.312 175.510 -0.504 0.000 1.074 134 N CA -0.801 52.138 53.050 -0.185 0.000 0.850 134 N CB 1.341 39.794 38.487 -0.056 0.000 1.228 134 N HN 0.635 nan 8.380 nan 0.000 0.491 135 W N -0.415 120.952 121.300 0.111 0.000 3.033 135 W HA 0.419 5.079 4.660 -0.000 0.000 0.336 135 W C -0.465 176.091 176.519 0.062 0.000 1.173 135 W CA -0.688 56.716 57.345 0.097 0.000 1.185 135 W CB 1.640 31.184 29.460 0.140 0.000 1.425 135 W HN 0.140 nan 8.180 nan 0.000 0.536 136 Q N 1.614 121.573 119.800 0.265 0.000 2.316 136 Q HA 0.220 4.560 4.340 -0.000 0.000 0.264 136 Q C -0.820 175.276 176.000 0.160 0.000 0.987 136 Q CA -0.937 54.967 55.803 0.169 0.000 0.852 136 Q CB 2.469 31.266 28.738 0.098 0.000 1.287 136 Q HN 0.595 nan 8.270 nan 0.000 0.448 137 E N 3.227 123.499 120.200 0.120 0.000 2.257 137 E HA 0.090 4.440 4.350 -0.000 0.000 0.278 137 E C 0.438 177.065 176.600 0.045 0.000 1.049 137 E CA -0.041 56.404 56.400 0.075 0.000 0.876 137 E CB 0.493 30.246 29.700 0.088 0.000 1.035 137 E HN 0.589 nan 8.360 nan 0.000 0.419 138 I N 3.639 124.217 120.570 0.013 0.000 2.333 138 I HA -0.078 4.092 4.170 -0.000 0.000 0.246 138 I C 0.769 176.879 176.117 -0.013 0.000 1.106 138 I CA 0.788 62.088 61.300 0.001 0.000 1.411 138 I CB -0.113 37.880 38.000 -0.013 0.000 1.082 138 I HN 0.601 nan 8.210 nan 0.000 0.420 139 E N 0.776 120.967 120.200 -0.014 0.000 2.407 139 E HA 0.363 4.713 4.350 -0.000 0.000 0.279 139 E C -0.978 175.639 176.600 0.028 0.000 1.012 139 E CA -0.900 55.483 56.400 -0.028 0.000 0.800 139 E CB 1.594 31.317 29.700 0.037 0.000 1.276 139 E HN 0.232 nan 8.360 nan 0.000 0.452 140 H N -0.071 119.027 119.070 0.046 0.000 3.012 140 H HA 0.628 5.184 4.556 -0.000 0.000 0.367 140 H C -1.466 173.910 175.328 0.080 0.000 1.211 140 H CA -0.903 55.181 56.048 0.060 0.000 1.139 140 H CB 2.459 32.217 29.762 -0.007 0.000 1.838 140 H HN 0.749 nan 8.280 nan 0.000 0.550 141 E N 2.024 122.406 120.200 0.304 0.000 2.260 141 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 141 E C -1.262 175.275 176.600 -0.105 0.000 0.887 141 E CA -0.607 55.811 56.400 0.031 0.000 0.777 141 E CB 2.103 31.738 29.700 -0.109 0.000 1.205 141 E HN 0.607 nan 8.360 nan 0.000 0.414 142 S N 2.825 118.410 115.700 -0.192 0.000 2.562 142 S HA 0.400 4.870 4.470 -0.000 0.000 0.275 142 S C -1.145 173.126 174.600 -0.549 0.000 1.281 142 S CA -0.249 57.803 58.200 -0.246 0.000 1.045 142 S CB 0.343 63.462 63.200 -0.134 0.000 0.962 142 S HN 0.371 nan 8.310 nan 0.000 0.503 143 Y N 0.489 120.581 120.300 -0.348 0.000 2.391 143 Y HA 0.563 5.113 4.550 0.000 0.000 0.341 143 Y C 0.287 175.917 175.900 -0.452 0.000 0.965 143 Y CA -0.923 56.858 58.100 -0.530 0.000 1.067 143 Y CB 1.358 39.090 38.460 -1.213 0.000 1.199 143 Y HN 0.756 nan 8.280 nan 0.000 0.450 144 A N 2.105 124.875 122.820 -0.082 0.000 2.340 144 A HA 0.738 5.058 4.320 -0.000 0.000 0.268 144 A C 0.268 177.900 177.584 0.079 0.000 1.100 144 A CA -0.182 51.848 52.037 -0.011 0.000 0.803 144 A CB 0.047 19.052 19.000 0.008 0.000 1.043 144 A HN 0.926 nan 8.150 nan 0.000 0.488 145 A N 1.528 124.419 122.820 0.119 0.000 2.536 145 A HA 0.451 4.771 4.320 -0.000 0.000 0.234 145 A C 0.254 177.908 177.584 0.116 0.000 1.076 145 A CA 0.779 52.913 52.037 0.161 0.000 0.769 145 A CB -0.201 18.856 19.000 0.095 0.000 1.020 145 A HN 1.159 nan 8.150 nan 0.000 0.508 146 D N -1.793 118.674 120.400 0.111 0.000 2.812 146 D HA 0.324 4.964 4.640 -0.000 0.000 0.318 146 D C 0.293 176.620 176.300 0.045 0.000 1.234 146 D CA 0.129 54.173 54.000 0.073 0.000 0.989 146 D CB -0.047 40.805 40.800 0.086 0.000 1.442 146 D HN 0.347 nan 8.370 nan 0.000 0.537 147 D N -0.045 120.374 120.400 0.032 0.000 2.178 147 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 147 D C 1.100 177.405 176.300 0.008 0.000 0.980 147 D CA 1.295 55.303 54.000 0.013 0.000 0.842 147 D CB -0.169 40.637 40.800 0.010 0.000 0.948 147 D HN 0.440 nan 8.370 nan 0.000 0.472 148 K N -0.490 119.922 120.400 0.021 0.000 2.314 148 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 148 K C 0.212 176.831 176.600 0.032 0.000 1.045 148 K CA 0.164 56.462 56.287 0.019 0.000 0.988 148 K CB 0.349 32.862 32.500 0.022 0.000 0.783 148 K HN 0.053 nan 8.250 nan 0.000 0.484 149 N N 1.983 120.711 118.700 0.047 0.000 2.696 149 N HA 0.118 4.858 4.740 -0.000 0.000 0.246 149 N C -2.509 173.027 175.510 0.043 0.000 1.057 149 N CA -1.124 51.964 53.050 0.063 0.000 0.867 149 N CB 1.592 40.130 38.487 0.084 0.000 1.141 149 N HN -0.024 nan 8.380 nan 0.000 0.517 150 P HA 0.040 nan 4.420 nan 0.000 0.258 150 P C -0.692 176.285 177.300 -0.538 0.000 1.403 150 P CA 0.565 63.509 63.100 -0.260 0.000 0.826 150 P CB 0.053 31.561 31.700 -0.320 0.000 1.414 151 H N -0.605 118.529 119.070 0.106 0.000 2.930 151 H HA 0.263 4.819 4.556 -0.000 0.000 0.371 151 H C 0.178 175.631 175.328 0.207 0.000 1.169 151 H CA -0.747 55.364 56.048 0.104 0.000 1.157 151 H CB 1.426 31.209 29.762 0.035 0.000 1.789 151 H HN -0.048 nan 8.280 nan 0.000 0.547 152 N N 1.669 120.530 118.700 0.269 0.000 2.508 152 N HA 0.114 4.854 4.740 -0.000 0.000 0.264 152 N C -0.476 175.216 175.510 0.303 0.000 1.216 152 N CA 0.262 53.443 53.050 0.218 0.000 0.943 152 N CB 0.914 39.454 38.487 0.088 0.000 1.113 152 N HN 0.491 nan 8.380 nan 0.000 0.447 153 Y N -1.855 118.511 120.300 0.109 0.000 2.597 153 Y HA 0.589 5.139 4.550 0.000 0.000 0.340 153 Y C -0.717 175.306 175.900 0.206 0.000 1.097 153 Y CA -1.348 56.812 58.100 0.100 0.000 1.037 153 Y CB 1.415 39.899 38.460 0.039 0.000 1.305 153 Y HN 0.378 nan 8.280 nan 0.000 0.463 154 R N 2.634 123.299 120.500 0.277 0.000 2.538 154 R HA 0.505 4.845 4.340 -0.000 0.000 0.292 154 R C -2.218 174.289 176.300 0.344 0.000 1.008 154 R CA -0.703 55.542 56.100 0.242 0.000 0.896 154 R CB 1.453 31.816 30.300 0.105 0.000 1.187 154 R HN 0.825 nan 8.270 nan 0.000 0.440 155 F N 2.901 123.021 119.950 0.283 0.000 2.394 155 F HA 0.479 5.006 4.527 -0.000 0.000 0.340 155 F C -0.625 175.269 175.800 0.157 0.000 1.105 155 F CA 0.118 58.243 58.000 0.209 0.000 1.124 155 F CB 1.652 40.821 39.000 0.282 0.000 1.145 155 F HN 0.403 nan 8.300 nan 0.000 0.505 156 S N 6.840 121.975 115.700 -0.941 0.000 2.571 156 S HA 0.605 5.075 4.470 -0.000 0.000 0.284 156 S C -1.907 172.048 174.600 -1.075 0.000 1.128 156 S CA -0.750 57.048 58.200 -0.670 0.000 0.970 156 S CB 1.189 64.269 63.200 -0.200 0.000 1.039 156 S HN 0.793 nan 8.310 nan 0.000 0.485 157 L N 6.249 127.069 121.223 -0.672 0.000 2.276 157 L HA 0.650 4.990 4.340 -0.000 0.000 0.286 157 L C -1.449 175.254 176.870 -0.278 0.000 1.024 157 L CA -0.300 54.228 54.840 -0.521 0.000 0.826 157 L CB 0.703 42.571 42.059 -0.319 0.000 1.211 157 L HN 0.712 nan 8.230 nan 0.000 0.422 158 L N 4.286 125.347 121.223 -0.271 0.000 2.317 158 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 158 L C -0.221 176.733 176.870 0.141 0.000 1.024 158 L CA -0.555 54.246 54.840 -0.064 0.000 0.810 158 L CB 1.869 43.797 42.059 -0.219 0.000 1.240 158 L HN 0.594 nan 8.230 nan 0.000 0.427 159 E N 1.906 122.279 120.200 0.288 0.000 2.183 159 E HA 0.345 4.695 4.350 -0.000 0.000 0.271 159 E C -0.690 176.131 176.600 0.369 0.000 0.919 159 E CA -1.033 55.552 56.400 0.308 0.000 0.781 159 E CB 1.546 31.330 29.700 0.140 0.000 1.140 159 E HN 0.307 nan 8.360 nan 0.000 0.402 160 R N 2.859 123.466 120.500 0.178 0.000 2.489 160 R HA 0.110 4.450 4.340 -0.000 0.000 0.287 160 R C -1.138 175.041 176.300 -0.203 0.000 1.053 160 R CA -0.134 55.753 56.100 -0.356 0.000 1.036 160 R CB 0.454 30.491 30.300 -0.438 0.000 0.966 160 R HN 0.325 nan 8.270 nan 0.000 0.432 161 V N 6.070 125.828 119.914 -0.259 0.000 2.493 161 V HA 0.104 4.224 4.120 -0.000 0.000 0.292 161 V C 0.614 176.624 176.094 -0.140 0.000 1.016 161 V CA 0.762 62.977 62.300 -0.141 0.000 1.097 161 V CB 0.163 31.915 31.823 -0.119 0.000 0.947 161 V HN 0.738 nan 8.190 nan 0.000 0.479 162 K N 0.000 120.349 120.400 -0.085 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 162 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543