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 3fyw_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.757 174.700 0.096 0.000 1.109 1 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 1 T CB 0.000 68.634 68.868 -0.390 0.000 0.612 2 L N 2.612 123.896 121.223 0.102 0.000 2.265 2 L HA 0.791 5.130 4.340 -0.001 0.000 0.289 2 L C -0.534 176.419 176.870 0.138 0.000 1.033 2 L CA 0.280 55.186 54.840 0.110 0.000 0.814 2 L CB 0.959 43.108 42.059 0.150 0.000 1.203 2 L HN 0.817 nan 8.230 nan 0.000 0.423 3 S N 4.964 120.709 115.700 0.075 0.000 2.542 3 S HA 0.634 5.103 4.470 -0.001 0.000 0.293 3 S C -0.317 174.438 174.600 0.259 0.000 1.089 3 S CA -0.578 57.732 58.200 0.183 0.000 0.961 3 S CB 1.647 64.965 63.200 0.197 0.000 1.062 3 S HN 0.489 nan 8.310 nan 0.000 0.483 4 I N 2.263 123.014 120.570 0.301 0.000 2.472 4 I HA 0.357 4.526 4.170 -0.001 0.000 0.290 4 I C -0.931 175.417 176.117 0.385 0.000 1.016 4 I CA -0.492 61.014 61.300 0.344 0.000 1.348 4 I CB 1.057 39.193 38.000 0.226 0.000 1.417 4 I HN 0.328 nan 8.210 nan 0.000 0.521 5 L N 8.074 129.542 121.223 0.409 0.000 2.404 5 L HA 0.706 5.046 4.340 -0.001 0.000 0.272 5 L C -1.228 175.737 176.870 0.158 0.000 0.980 5 L CA -0.405 54.621 54.840 0.310 0.000 0.836 5 L CB 1.567 43.832 42.059 0.344 0.000 1.238 5 L HN 0.371 nan 8.230 nan 0.000 0.408 6 V N 4.089 123.987 119.914 -0.027 0.000 3.000 6 V HA 0.894 5.013 4.120 -0.001 0.000 0.300 6 V C -1.266 174.719 176.094 -0.181 0.000 1.251 6 V CA 0.056 62.239 62.300 -0.196 0.000 0.972 6 V CB 2.220 33.589 31.823 -0.755 0.000 1.065 6 V HN 1.035 nan 8.190 nan 0.000 0.431 7 A N 4.470 127.246 122.820 -0.072 0.000 2.287 7 A HA 0.939 5.258 4.320 -0.001 0.000 0.317 7 A C -0.871 176.726 177.584 0.022 0.000 1.220 7 A CA -0.118 51.861 52.037 -0.095 0.000 0.835 7 A CB 0.553 19.577 19.000 0.040 0.000 1.180 7 A HN 1.776 nan 8.150 nan 0.000 0.500 8 H N 0.353 119.312 119.070 -0.184 0.000 2.895 8 H HA 0.726 5.281 4.556 -0.002 0.000 0.373 8 H C -0.732 174.482 175.328 -0.189 0.000 1.174 8 H CA -0.758 55.246 56.048 -0.073 0.000 1.144 8 H CB 1.147 30.863 29.762 -0.076 0.000 1.793 8 H HN 0.515 nan 8.280 nan 0.000 0.551 9 D N 1.598 122.117 120.400 0.199 0.000 2.511 9 D HA 0.048 4.687 4.640 -0.001 0.000 0.276 9 D C 1.128 177.585 176.300 0.262 0.000 1.220 9 D CA -0.812 53.253 54.000 0.108 0.000 1.077 9 D CB 0.554 41.506 40.800 0.252 0.000 1.126 9 D HN 0.600 nan 8.370 nan 0.000 0.583 10 L N -1.227 120.103 121.223 0.178 0.000 2.349 10 L HA -0.147 4.192 4.340 -0.001 0.000 0.220 10 L C 1.667 178.628 176.870 0.153 0.000 1.130 10 L CA 1.241 56.169 54.840 0.148 0.000 0.791 10 L CB -0.460 41.655 42.059 0.093 0.000 0.918 10 L HN 0.382 nan 8.230 nan 0.000 0.444 11 Q N -0.856 119.056 119.800 0.186 0.000 2.159 11 Q HA 0.223 4.562 4.340 -0.001 0.000 0.217 11 Q C 0.075 176.234 176.000 0.266 0.000 0.818 11 Q CA -0.254 55.672 55.803 0.204 0.000 1.008 11 Q CB 0.961 29.844 28.738 0.242 0.000 1.148 11 Q HN 0.216 nan 8.270 nan 0.000 0.491 12 R N -0.333 120.261 120.500 0.158 0.000 3.854 12 R HA -0.115 4.224 4.340 -0.001 0.000 0.352 12 R C -0.580 175.779 176.300 0.098 0.000 1.156 12 R CA 0.149 56.263 56.100 0.023 0.000 0.917 12 R CB -2.013 28.309 30.300 0.037 0.000 1.471 12 R HN 0.048 nan 8.270 nan 0.000 0.521 13 V N 2.167 122.043 119.914 -0.064 0.000 2.599 13 V HA -0.048 4.071 4.120 -0.001 0.000 0.300 13 V C 1.805 177.926 176.094 0.044 0.000 1.034 13 V CA 1.395 63.471 62.300 -0.374 0.000 1.115 13 V CB 0.700 32.392 31.823 -0.218 0.000 0.934 13 V HN 0.361 nan 8.190 nan 0.000 0.485 14 I N 1.778 122.327 120.570 -0.034 0.000 4.323 14 I HA 0.651 4.820 4.170 -0.001 0.000 0.328 14 I C 0.784 176.820 176.117 -0.136 0.000 1.310 14 I CA 0.269 61.629 61.300 0.100 0.000 1.186 14 I CB 0.643 38.784 38.000 0.235 0.000 1.130 14 I HN 0.595 nan 8.210 nan 0.000 0.411 15 G N 0.867 109.557 108.800 -0.183 0.000 2.718 15 G HA2 0.590 4.549 3.960 -0.001 0.000 0.295 15 G HA3 0.590 4.549 3.960 -0.001 0.000 0.295 15 G C -2.108 172.779 174.900 -0.022 0.000 1.421 15 G CA -0.456 44.551 45.100 -0.155 0.000 0.902 15 G HN 0.094 nan 8.290 nan 0.000 0.501 16 F N 0.740 120.564 119.950 -0.209 0.000 2.588 16 F HA 0.440 4.966 4.527 -0.002 0.000 0.318 16 F C 0.440 176.183 175.800 -0.095 0.000 1.155 16 F CA -0.575 57.352 58.000 -0.121 0.000 0.967 16 F CB 1.759 40.697 39.000 -0.104 0.000 1.236 16 F HN 0.740 nan 8.300 nan 0.000 0.455 17 E N 4.811 124.649 120.200 -0.605 0.000 2.199 17 E HA -0.345 4.004 4.350 -0.001 0.000 0.208 17 E C -0.158 176.288 176.600 -0.258 0.000 1.310 17 E CA 0.834 56.928 56.400 -0.509 0.000 0.709 17 E CB -1.059 28.210 29.700 -0.718 0.000 1.127 17 E HN 0.764 nan 8.360 nan 0.000 0.354 18 N N -0.635 117.962 118.700 -0.170 0.000 2.782 18 N HA -0.189 4.550 4.740 -0.001 0.000 0.251 18 N C -0.476 174.963 175.510 -0.117 0.000 1.101 18 N CA 1.816 54.796 53.050 -0.116 0.000 0.764 18 N CB -0.665 37.761 38.487 -0.101 0.000 1.122 18 N HN 0.594 nan 8.380 nan 0.000 0.561 19 Q N -0.402 119.316 119.800 -0.137 0.000 2.528 19 Q HA 0.589 4.928 4.340 -0.001 0.000 0.289 19 Q C -0.079 175.778 176.000 -0.238 0.000 1.091 19 Q CA -0.937 54.775 55.803 -0.152 0.000 0.797 19 Q CB 1.561 30.224 28.738 -0.126 0.000 1.466 19 Q HN 0.120 nan 8.270 nan 0.000 0.436 20 L N 2.065 123.088 121.223 -0.333 0.000 2.410 20 L HA 0.140 4.479 4.340 -0.001 0.000 0.273 20 L C -1.615 174.819 176.870 -0.727 0.000 1.152 20 L CA -1.216 53.211 54.840 -0.689 0.000 0.855 20 L CB 0.118 41.750 42.059 -0.711 0.000 1.129 20 L HN 0.461 nan 8.230 nan 0.000 0.463 21 P HA -0.051 nan 4.420 nan 0.000 0.233 21 P C -0.971 176.100 177.300 -0.382 0.000 1.167 21 P CA 0.569 63.336 63.100 -0.556 0.000 0.770 21 P CB 0.074 31.465 31.700 -0.515 0.000 0.837 22 W N -1.441 119.691 121.300 -0.278 0.000 2.799 22 W HA 0.597 5.256 4.660 -0.001 0.000 0.349 22 W C -0.593 175.909 176.519 -0.028 0.000 1.100 22 W CA -1.349 55.879 57.345 -0.196 0.000 1.174 22 W CB -0.139 29.047 29.460 -0.456 0.000 1.427 22 W HN -0.169 nan 8.180 nan 0.000 0.547 23 H N 2.348 121.544 119.070 0.210 0.000 2.623 23 H HA 0.583 5.138 4.556 -0.001 0.000 0.299 23 H C -1.623 173.777 175.328 0.119 0.000 1.052 23 H CA -0.887 55.239 56.048 0.131 0.000 1.231 23 H CB 0.892 30.705 29.762 0.086 0.000 1.389 23 H HN 0.502 nan 8.280 nan 0.000 0.469 24 L N 8.756 129.824 121.223 -0.259 0.000 2.492 24 L HA 0.349 4.689 4.340 -0.001 0.000 0.259 24 L C -2.222 174.496 176.870 -0.253 0.000 1.229 24 L CA -1.849 52.802 54.840 -0.314 0.000 0.903 24 L CB 1.747 43.641 42.059 -0.275 0.000 1.114 24 L HN 0.532 nan 8.230 nan 0.000 0.494 25 P HA -0.098 nan 4.420 nan 0.000 0.215 25 P C 0.989 178.270 177.300 -0.033 0.000 1.157 25 P CA 1.243 64.273 63.100 -0.117 0.000 0.874 25 P CB 0.325 31.973 31.700 -0.085 0.000 0.790 26 N N -0.461 118.221 118.700 -0.029 0.000 2.094 26 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 26 N C 1.526 177.134 175.510 0.164 0.000 1.023 26 N CA 1.631 54.736 53.050 0.091 0.000 0.857 26 N CB -1.155 37.447 38.487 0.190 0.000 1.013 26 N HN 0.227 nan 8.380 nan 0.000 0.426 27 D N 0.122 120.571 120.400 0.082 0.000 2.144 27 D HA -0.016 4.624 4.640 -0.001 0.000 0.200 27 D C 1.892 178.299 176.300 0.179 0.000 0.978 27 D CA 0.578 54.690 54.000 0.187 0.000 0.833 27 D CB -0.041 40.762 40.800 0.005 0.000 0.961 27 D HN 0.193 nan 8.370 nan 0.000 0.470 28 L N -0.049 121.233 121.223 0.098 0.000 2.156 28 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 28 L C 2.498 179.405 176.870 0.061 0.000 1.095 28 L CA 0.822 55.715 54.840 0.088 0.000 0.770 28 L CB -0.360 41.740 42.059 0.070 0.000 0.914 28 L HN 0.011 nan 8.230 nan 0.000 0.439 29 K N -0.662 119.772 120.400 0.056 0.000 2.155 29 K HA -0.216 4.103 4.320 -0.001 0.000 0.203 29 K C 2.257 178.853 176.600 -0.008 0.000 1.052 29 K CA 0.946 57.245 56.287 0.020 0.000 0.948 29 K CB -0.145 32.371 32.500 0.026 0.000 0.728 29 K HN 0.364 nan 8.250 nan 0.000 0.448 30 H N 0.215 119.231 119.070 -0.090 0.000 2.319 30 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 30 H C 1.863 177.089 175.328 -0.169 0.000 1.092 30 H CA 1.929 57.856 56.048 -0.202 0.000 1.302 30 H CB 0.189 29.824 29.762 -0.211 0.000 1.373 30 H HN 0.058 nan 8.280 nan 0.000 0.497 31 V N 1.389 121.261 119.914 -0.070 0.000 2.343 31 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 31 V C 2.728 178.698 176.094 -0.206 0.000 1.051 31 V CA 2.015 64.239 62.300 -0.127 0.000 1.036 31 V CB -0.553 31.322 31.823 0.087 0.000 0.654 31 V HN 0.359 nan 8.190 nan 0.000 0.451 32 K N 0.292 120.617 120.400 -0.126 0.000 2.009 32 K HA -0.294 4.025 4.320 -0.001 0.000 0.210 32 K C 2.308 178.802 176.600 -0.178 0.000 1.049 32 K CA 2.200 58.411 56.287 -0.127 0.000 0.929 32 K CB -0.192 32.266 32.500 -0.070 0.000 0.714 32 K HN 0.331 nan 8.250 nan 0.000 0.440 33 K N 0.602 120.881 120.400 -0.201 0.000 2.020 33 K HA -0.150 4.169 4.320 -0.001 0.000 0.212 33 K C 2.169 178.608 176.600 -0.267 0.000 1.050 33 K CA 1.607 57.768 56.287 -0.209 0.000 0.929 33 K CB -0.123 32.237 32.500 -0.234 0.000 0.714 33 K HN 0.132 nan 8.250 nan 0.000 0.443 34 L N -0.135 120.815 121.223 -0.456 0.000 2.109 34 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 34 L C 2.263 178.774 176.870 -0.597 0.000 1.086 34 L CA 1.549 56.023 54.840 -0.610 0.000 0.760 34 L CB -0.122 41.359 42.059 -0.964 0.000 0.910 34 L HN 0.354 nan 8.230 nan 0.000 0.437 35 S N -3.635 111.728 115.700 -0.563 0.000 2.506 35 S HA 0.071 4.540 4.470 -0.001 0.000 0.219 35 S C 0.946 175.491 174.600 -0.092 0.000 1.031 35 S CA -0.338 57.544 58.200 -0.532 0.000 0.911 35 S CB -0.173 62.618 63.200 -0.681 0.000 0.812 35 S HN 0.136 nan 8.310 nan 0.000 0.497 36 T N 2.773 117.269 114.554 -0.098 0.000 2.905 36 T HA 0.414 4.763 4.350 -0.001 0.000 0.299 36 T C 1.352 176.015 174.700 -0.061 0.000 1.024 36 T CA 1.412 63.472 62.100 -0.067 0.000 1.151 36 T CB 0.066 68.889 68.868 -0.075 0.000 0.987 36 T HN 1.091 nan 8.240 nan 0.000 0.535 37 G N 2.656 111.373 108.800 -0.139 0.000 2.179 37 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.260 37 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.260 37 G C 0.212 174.840 174.900 -0.454 0.000 0.977 37 G CA 0.326 45.251 45.100 -0.290 0.000 0.641 37 G HN 0.817 nan 8.290 nan 0.000 0.533 38 H N -0.737 118.346 119.070 0.021 0.000 3.690 38 H HA 0.656 5.211 4.556 -0.001 0.000 0.330 38 H C -0.486 174.868 175.328 0.043 0.000 1.693 38 H CA 0.188 56.283 56.048 0.080 0.000 1.349 38 H CB 0.858 30.752 29.762 0.221 0.000 1.539 38 H HN 0.105 nan 8.280 nan 0.000 0.757 39 T N 2.061 116.760 114.554 0.242 0.000 2.807 39 T HA 0.429 4.778 4.350 -0.001 0.000 0.279 39 T C -0.011 174.754 174.700 0.108 0.000 0.993 39 T CA -0.645 61.517 62.100 0.103 0.000 0.970 39 T CB 0.718 69.626 68.868 0.066 0.000 0.950 39 T HN 0.145 nan 8.240 nan 0.000 0.441 40 L N 3.370 124.580 121.223 -0.020 0.000 2.295 40 L HA 0.645 4.984 4.340 -0.001 0.000 0.285 40 L C -0.460 176.386 176.870 -0.039 0.000 1.035 40 L CA -1.011 53.783 54.840 -0.076 0.000 0.806 40 L CB 1.550 43.358 42.059 -0.419 0.000 1.214 40 L HN 0.312 nan 8.230 nan 0.000 0.426 41 V N 5.010 124.950 119.914 0.043 0.000 2.435 41 V HA 0.590 4.709 4.120 -0.001 0.000 0.290 41 V C 0.028 176.164 176.094 0.070 0.000 1.030 41 V CA -0.471 61.837 62.300 0.013 0.000 0.881 41 V CB 1.600 33.417 31.823 -0.009 0.000 0.983 41 V HN 0.836 nan 8.190 nan 0.000 0.445 42 M N 3.305 122.916 119.600 0.018 0.000 2.465 42 M HA 0.808 5.287 4.480 -0.001 0.000 0.284 42 M C -0.112 176.169 176.300 -0.032 0.000 1.212 42 M CA -0.500 54.832 55.300 0.052 0.000 0.910 42 M CB 2.034 34.762 32.600 0.213 0.000 1.725 42 M HN 0.608 nan 8.290 nan 0.000 0.477 43 G N 1.315 110.086 108.800 -0.049 0.000 2.606 43 G HA2 0.239 4.198 3.960 -0.001 0.000 0.252 43 G HA3 0.239 4.198 3.960 -0.001 0.000 0.252 43 G C 0.397 175.293 174.900 -0.007 0.000 1.206 43 G CA -0.532 44.531 45.100 -0.061 0.000 0.861 43 G HN 0.945 nan 8.290 nan 0.000 0.561 44 R N 0.391 120.875 120.500 -0.027 0.000 2.083 44 R HA -0.086 4.253 4.340 -0.001 0.000 0.237 44 R C 2.302 178.679 176.300 0.129 0.000 1.137 44 R CA 1.721 57.847 56.100 0.045 0.000 0.951 44 R CB -0.437 29.865 30.300 0.004 0.000 0.851 44 R HN 0.640 nan 8.270 nan 0.000 0.434 45 K N -0.619 119.817 120.400 0.060 0.000 2.032 45 K HA -0.095 4.224 4.320 -0.001 0.000 0.209 45 K C 2.158 178.782 176.600 0.041 0.000 1.048 45 K CA 2.088 58.399 56.287 0.040 0.000 0.927 45 K CB -0.246 32.259 32.500 0.009 0.000 0.712 45 K HN 0.194 nan 8.250 nan 0.000 0.441 46 T N 1.220 115.803 114.554 0.048 0.000 2.684 46 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 46 T C 1.454 176.239 174.700 0.142 0.000 1.036 46 T CA 1.386 63.523 62.100 0.062 0.000 1.148 46 T CB -0.375 68.522 68.868 0.049 0.000 0.863 46 T HN 0.261 nan 8.240 nan 0.000 0.436 47 F N 1.576 121.555 119.950 0.049 0.000 2.126 47 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 47 F C 2.372 178.217 175.800 0.076 0.000 1.096 47 F CA 1.498 59.545 58.000 0.078 0.000 1.255 47 F CB -0.040 39.011 39.000 0.084 0.000 0.997 47 F HN 0.151 nan 8.300 nan 0.000 0.479 48 E N -0.230 119.917 120.200 -0.088 0.000 2.150 48 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 48 E C 2.209 178.707 176.600 -0.170 0.000 0.985 48 E CA 1.324 57.609 56.400 -0.192 0.000 0.814 48 E CB -0.042 29.638 29.700 -0.034 0.000 0.752 48 E HN 0.371 nan 8.360 nan 0.000 0.466 49 S N 0.656 116.299 115.700 -0.095 0.000 2.368 49 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 49 S C 2.152 176.701 174.600 -0.084 0.000 1.029 49 S CA 1.234 59.387 58.200 -0.078 0.000 0.988 49 S CB -0.327 62.842 63.200 -0.052 0.000 0.838 49 S HN 0.451 nan 8.310 nan 0.000 0.462 50 I N -0.938 119.590 120.570 -0.070 0.000 2.439 50 I HA 0.236 4.405 4.170 -0.001 0.000 0.251 50 I C 1.857 177.900 176.117 -0.123 0.000 1.139 50 I CA 1.170 62.448 61.300 -0.036 0.000 1.438 50 I CB -0.630 37.421 38.000 0.084 0.000 1.085 50 I HN 0.398 nan 8.210 nan 0.000 0.427 51 G N 1.930 110.552 108.800 -0.296 0.000 2.399 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 51 G C 0.373 175.050 174.900 -0.371 0.000 1.096 51 G CA 0.379 45.291 45.100 -0.313 0.000 0.650 51 G HN 0.765 nan 8.290 nan 0.000 0.512 52 K N 0.617 120.896 120.400 -0.202 0.000 2.469 52 K HA 0.678 4.997 4.320 -0.001 0.000 0.268 52 K C -3.401 173.323 176.600 0.207 0.000 1.027 52 K CA -1.619 54.666 56.287 -0.003 0.000 0.893 52 K CB 1.935 34.448 32.500 0.022 0.000 1.460 52 K HN 0.095 nan 8.250 nan 0.000 0.449 53 P HA 0.156 nan 4.420 nan 0.000 0.269 53 P C -0.482 176.873 177.300 0.092 0.000 1.215 53 P CA -0.284 62.950 63.100 0.223 0.000 0.780 53 P CB 0.327 32.106 31.700 0.131 0.000 0.898 54 L N 3.632 124.873 121.223 0.029 0.000 2.290 54 L HA 0.308 4.647 4.340 -0.001 0.000 0.284 54 L C -1.994 174.856 176.870 -0.033 0.000 1.078 54 L CA -2.146 52.682 54.840 -0.020 0.000 0.815 54 L CB 0.309 42.314 42.059 -0.090 0.000 1.162 54 L HN 0.184 nan 8.230 nan 0.000 0.435 55 P HA -0.010 nan 4.420 nan 0.000 0.266 55 P C -0.141 177.132 177.300 -0.045 0.000 1.193 55 P CA 0.312 63.396 63.100 -0.027 0.000 0.770 55 P CB 0.233 31.920 31.700 -0.021 0.000 0.836 56 N N -1.313 117.361 118.700 -0.043 0.000 2.850 56 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 56 N C 0.010 175.480 175.510 -0.066 0.000 1.060 56 N CA 0.394 53.413 53.050 -0.052 0.000 0.825 56 N CB -0.866 37.590 38.487 -0.051 0.000 1.132 56 N HN 0.587 nan 8.380 nan 0.000 0.564 57 R N -0.173 120.288 120.500 -0.066 0.000 2.752 57 R HA 0.453 4.793 4.340 -0.001 0.000 0.271 57 R C -1.280 174.985 176.300 -0.058 0.000 1.026 57 R CA -0.964 55.096 56.100 -0.067 0.000 0.901 57 R CB 1.309 31.561 30.300 -0.081 0.000 1.243 57 R HN 0.089 nan 8.270 nan 0.000 0.463 58 R N 1.642 122.116 120.500 -0.045 0.000 2.267 58 R HA 0.203 4.542 4.340 -0.001 0.000 0.319 58 R C -0.921 175.339 176.300 -0.067 0.000 1.067 58 R CA -0.148 55.925 56.100 -0.045 0.000 0.936 58 R CB 0.528 30.812 30.300 -0.026 0.000 1.006 58 R HN 0.589 nan 8.270 nan 0.000 0.452 59 N N 4.032 122.685 118.700 -0.078 0.000 2.437 59 N HA 0.188 4.927 4.740 -0.001 0.000 0.259 59 N C -1.257 174.175 175.510 -0.129 0.000 0.983 59 N CA -0.406 52.580 53.050 -0.108 0.000 0.937 59 N CB 2.211 40.644 38.487 -0.089 0.000 1.122 59 N HN 0.224 nan 8.380 nan 0.000 0.499 60 V N 2.799 122.632 119.914 -0.135 0.000 2.448 60 V HA 0.340 4.460 4.120 -0.001 0.000 0.295 60 V C 0.125 176.093 176.094 -0.210 0.000 1.025 60 V CA -0.757 61.447 62.300 -0.161 0.000 0.859 60 V CB 2.029 33.779 31.823 -0.122 0.000 0.988 60 V HN 0.279 nan 8.190 nan 0.000 0.431 61 V N 5.931 125.655 119.914 -0.316 0.000 2.398 61 V HA 0.424 4.543 4.120 -0.001 0.000 0.286 61 V C -0.280 175.569 176.094 -0.407 0.000 1.026 61 V CA -0.600 61.459 62.300 -0.401 0.000 0.868 61 V CB 1.695 33.105 31.823 -0.688 0.000 0.982 61 V HN 0.708 nan 8.190 nan 0.000 0.443 62 L N 5.583 126.634 121.223 -0.286 0.000 2.265 62 L HA 0.782 5.121 4.340 -0.001 0.000 0.288 62 L C -0.064 176.672 176.870 -0.223 0.000 1.058 62 L CA 1.090 55.785 54.840 -0.240 0.000 0.809 62 L CB 1.266 43.234 42.059 -0.152 0.000 1.179 62 L HN 0.803 nan 8.230 nan 0.000 0.429 63 T N 1.396 115.833 114.554 -0.195 0.000 2.889 63 T HA 0.326 4.676 4.350 -0.001 0.000 0.315 63 T C 0.720 175.492 174.700 0.119 0.000 1.291 63 T CA 0.070 62.110 62.100 -0.099 0.000 1.028 63 T CB 1.404 70.116 68.868 -0.261 0.000 1.235 63 T HN 0.734 nan 8.240 nan 0.000 0.491 64 S N 1.620 117.359 115.700 0.064 0.000 2.496 64 S HA 0.076 4.545 4.470 -0.001 0.000 0.224 64 S C 0.551 175.148 174.600 -0.005 0.000 0.996 64 S CA 0.335 58.557 58.200 0.037 0.000 0.927 64 S CB -0.188 63.014 63.200 0.003 0.000 0.774 64 S HN 0.705 nan 8.310 nan 0.000 0.524 65 D N 2.926 123.371 120.400 0.075 0.000 2.342 65 D HA 0.142 4.782 4.640 -0.001 0.000 0.260 65 D C 1.320 177.712 176.300 0.153 0.000 1.278 65 D CA 0.443 54.506 54.000 0.104 0.000 0.910 65 D CB 1.363 42.272 40.800 0.181 0.000 1.079 65 D HN 0.383 nan 8.370 nan 0.000 0.496 66 T N -0.054 114.500 114.554 0.000 0.000 3.085 66 T HA -0.056 4.293 4.350 -0.001 0.000 0.263 66 T C 1.749 176.515 174.700 0.109 0.000 1.127 66 T CA 0.311 62.404 62.100 -0.010 0.000 1.103 66 T CB 0.054 68.852 68.868 -0.118 0.000 0.921 66 T HN 0.148 nan 8.240 nan 0.000 0.510 67 S N 0.339 116.108 115.700 0.116 0.000 2.522 67 S HA 0.257 4.726 4.470 -0.001 0.000 0.227 67 S C 0.183 174.866 174.600 0.138 0.000 0.986 67 S CA -0.461 57.800 58.200 0.101 0.000 0.929 67 S CB -0.623 62.621 63.200 0.072 0.000 0.769 67 S HN 0.664 nan 8.310 nan 0.000 0.529 68 F N 3.250 123.244 119.950 0.073 0.000 2.502 68 F HA 0.299 4.825 4.527 -0.001 0.000 0.371 68 F C 0.172 175.996 175.800 0.040 0.000 1.083 68 F CA -0.102 57.938 58.000 0.066 0.000 1.174 68 F CB 0.115 39.163 39.000 0.079 0.000 1.096 68 F HN 0.114 nan 8.300 nan 0.000 0.545 69 N N 5.458 123.968 118.700 -0.316 0.000 2.699 69 N HA 0.421 5.160 4.740 -0.001 0.000 0.271 69 N C -2.411 172.925 175.510 -0.290 0.000 1.216 69 N CA -0.595 52.351 53.050 -0.175 0.000 0.844 69 N CB 1.147 39.609 38.487 -0.042 0.000 1.462 69 N HN 0.306 nan 8.380 nan 0.000 0.555 70 V N 1.459 121.194 119.914 -0.298 0.000 2.604 70 V HA 0.401 4.520 4.120 -0.001 0.000 0.305 70 V C -0.098 175.948 176.094 -0.080 0.000 1.043 70 V CA -0.801 61.356 62.300 -0.239 0.000 0.888 70 V CB 1.688 33.326 31.823 -0.308 0.000 0.995 70 V HN 0.584 nan 8.190 nan 0.000 0.429 71 E N 2.917 123.092 120.200 -0.042 0.000 2.383 71 E HA 0.359 4.708 4.350 -0.001 0.000 0.257 71 E C 1.076 177.681 176.600 0.008 0.000 1.079 71 E CA 1.189 57.580 56.400 -0.014 0.000 0.934 71 E CB 0.354 30.049 29.700 -0.008 0.000 0.978 71 E HN 1.083 nan 8.360 nan 0.000 0.462 72 G N 1.958 110.756 108.800 -0.003 0.000 2.184 72 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.206 72 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.206 72 G C -0.046 174.844 174.900 -0.018 0.000 0.995 72 G CA -0.010 45.089 45.100 -0.000 0.000 0.651 72 G HN 0.404 nan 8.290 nan 0.000 0.511 73 V N 1.354 121.249 119.914 -0.033 0.000 2.604 73 V HA 0.591 4.710 4.120 -0.001 0.000 0.305 73 V C -0.970 175.098 176.094 -0.043 0.000 1.043 73 V CA -1.021 61.234 62.300 -0.074 0.000 0.888 73 V CB 1.983 33.721 31.823 -0.140 0.000 0.995 73 V HN 0.210 nan 8.190 nan 0.000 0.429 74 D N 2.761 123.117 120.400 -0.073 0.000 2.198 74 D HA 0.463 5.102 4.640 -0.001 0.000 0.245 74 D C -0.375 175.855 176.300 -0.118 0.000 1.079 74 D CA -0.113 53.845 54.000 -0.070 0.000 0.854 74 D CB 2.247 43.004 40.800 -0.073 0.000 1.148 74 D HN 0.201 nan 8.370 nan 0.000 0.456 75 V N 3.409 123.254 119.914 -0.114 0.000 2.472 75 V HA 0.472 4.592 4.120 -0.001 0.000 0.290 75 V C 0.324 176.207 176.094 -0.353 0.000 1.037 75 V CA -0.522 61.621 62.300 -0.261 0.000 0.908 75 V CB 1.212 32.927 31.823 -0.180 0.000 0.985 75 V HN 0.424 nan 8.190 nan 0.000 0.454 76 I N 1.941 122.246 120.570 -0.441 0.000 3.108 76 I HA 0.625 4.795 4.170 -0.001 0.000 0.312 76 I C -0.239 175.575 176.117 -0.505 0.000 1.095 76 I CA -0.708 60.343 61.300 -0.415 0.000 1.000 76 I CB 2.571 40.443 38.000 -0.214 0.000 1.229 76 I HN 0.527 nan 8.210 nan 0.000 0.454 77 H N 1.235 120.260 119.070 -0.074 0.000 3.398 77 H HA 0.284 4.839 4.556 -0.001 0.000 0.260 77 H C -0.025 175.272 175.328 -0.050 0.000 1.189 77 H CA 0.280 56.290 56.048 -0.064 0.000 1.145 77 H CB 0.803 30.541 29.762 -0.040 0.000 1.599 77 H HN 0.754 nan 8.280 nan 0.000 0.615 78 S N -0.091 115.630 115.700 0.035 0.000 2.569 78 S HA 0.321 4.790 4.470 -0.001 0.000 0.280 78 S C 1.022 175.598 174.600 -0.039 0.000 1.111 78 S CA -0.721 57.486 58.200 0.013 0.000 0.887 78 S CB 1.517 64.737 63.200 0.033 0.000 1.095 78 S HN -0.101 nan 8.310 nan 0.000 0.476 79 I N 1.513 122.061 120.570 -0.037 0.000 2.194 79 I HA -0.135 4.034 4.170 -0.001 0.000 0.246 79 I C 2.351 178.372 176.117 -0.159 0.000 1.093 79 I CA 1.520 62.764 61.300 -0.092 0.000 1.355 79 I CB -1.158 36.826 38.000 -0.026 0.000 1.046 79 I HN 0.778 nan 8.210 nan 0.000 0.413 80 E N 0.645 120.843 120.200 -0.004 0.000 2.267 80 E HA -0.210 4.139 4.350 -0.001 0.000 0.197 80 E C 1.603 178.221 176.600 0.031 0.000 0.998 80 E CA 0.862 57.334 56.400 0.120 0.000 0.830 80 E CB -0.243 29.547 29.700 0.151 0.000 0.751 80 E HN 0.505 nan 8.360 nan 0.000 0.491 81 D N 0.483 120.853 120.400 -0.051 0.000 2.219 81 D HA -0.081 4.558 4.640 -0.001 0.000 0.205 81 D C 2.013 178.247 176.300 -0.111 0.000 0.970 81 D CA 0.373 54.340 54.000 -0.054 0.000 0.851 81 D CB -0.155 40.605 40.800 -0.066 0.000 0.943 81 D HN 0.260 nan 8.370 nan 0.000 0.488 82 I N 0.182 120.597 120.570 -0.258 0.000 2.208 82 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 82 I C 1.612 177.604 176.117 -0.208 0.000 1.097 82 I CA 1.096 62.213 61.300 -0.305 0.000 1.363 82 I CB -0.350 37.352 38.000 -0.497 0.000 1.051 82 I HN 0.032 nan 8.210 nan 0.000 0.413 83 Y N 0.238 120.547 120.300 0.014 0.000 2.578 83 Y HA -0.089 4.461 4.550 -0.001 0.000 0.297 83 Y C 2.127 178.034 175.900 0.012 0.000 1.176 83 Y CA 0.414 58.523 58.100 0.016 0.000 1.315 83 Y CB -0.475 37.995 38.460 0.017 0.000 1.031 83 Y HN 0.215 nan 8.280 nan 0.000 0.524 84 Q N -0.462 119.401 119.800 0.105 0.000 2.217 84 Q HA 0.262 4.602 4.340 -0.001 0.000 0.217 84 Q C -0.206 175.816 176.000 0.037 0.000 0.844 84 Q CA 0.034 55.879 55.803 0.069 0.000 0.957 84 Q CB 0.400 29.169 28.738 0.052 0.000 1.127 84 Q HN 0.346 nan 8.270 nan 0.000 0.503 85 L N 3.447 124.684 121.223 0.022 0.000 2.410 85 L HA 0.204 4.543 4.340 -0.001 0.000 0.273 85 L C -1.794 175.096 176.870 0.034 0.000 1.144 85 L CA -1.531 53.318 54.840 0.014 0.000 0.863 85 L CB 0.030 42.086 42.059 -0.005 0.000 1.140 85 L HN 0.053 nan 8.230 nan 0.000 0.463 86 P HA 0.297 nan 4.420 nan 0.000 0.271 86 P C 0.263 177.599 177.300 0.060 0.000 1.218 86 P CA 0.258 63.383 63.100 0.042 0.000 0.780 86 P CB 1.267 32.986 31.700 0.031 0.000 0.901 87 G N 0.820 109.664 108.800 0.074 0.000 2.500 87 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.209 87 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.209 87 G C -1.173 173.817 174.900 0.150 0.000 1.283 87 G CA -0.599 44.574 45.100 0.121 0.000 0.960 87 G HN 0.884 nan 8.290 nan 0.000 0.528 88 H N -0.119 118.997 119.070 0.078 0.000 2.846 88 H HA 0.476 5.032 4.556 -0.001 0.000 0.278 88 H C 0.023 175.244 175.328 -0.178 0.000 1.117 88 H CA -0.504 55.464 56.048 -0.133 0.000 1.406 88 H CB 0.464 30.031 29.762 -0.326 0.000 1.445 88 H HN 0.374 nan 8.280 nan 0.000 0.469 89 V N 7.383 127.254 119.914 -0.073 0.000 2.383 89 V HA 0.108 4.228 4.120 -0.001 0.000 0.275 89 V C -0.384 175.517 176.094 -0.322 0.000 1.036 89 V CA -0.285 61.949 62.300 -0.110 0.000 0.889 89 V CB 0.557 32.376 31.823 -0.007 0.000 0.985 89 V HN 0.587 nan 8.190 nan 0.000 0.459 90 F N 5.002 124.911 119.950 -0.069 0.000 2.404 90 F HA 0.497 5.024 4.527 -0.001 0.000 0.354 90 F C 0.361 176.233 175.800 0.121 0.000 1.122 90 F CA -0.867 57.134 58.000 0.001 0.000 1.080 90 F CB 1.100 40.069 39.000 -0.053 0.000 1.131 90 F HN 0.221 nan 8.300 nan 0.000 0.471 91 I N 4.547 125.312 120.570 0.325 0.000 2.517 91 I HA -0.073 4.096 4.170 -0.001 0.000 0.285 91 I C 0.414 176.828 176.117 0.494 0.000 1.106 91 I CA 0.499 61.995 61.300 0.327 0.000 1.402 91 I CB -0.265 37.918 38.000 0.304 0.000 1.399 91 I HN 0.732 nan 8.210 nan 0.000 0.535 92 F N 4.388 124.427 119.950 0.148 0.000 2.706 92 F HA 0.487 5.013 4.527 -0.002 0.000 0.313 92 F C 0.900 176.719 175.800 0.032 0.000 1.096 92 F CA 0.503 58.601 58.000 0.162 0.000 1.219 92 F CB 0.838 39.891 39.000 0.088 0.000 1.051 92 F HN 0.626 nan 8.300 nan 0.000 0.568 93 G N 0.196 108.748 108.800 -0.413 0.000 2.355 93 G HA2 0.293 4.252 3.960 -0.001 0.000 0.619 93 G HA3 0.293 4.252 3.960 -0.001 0.000 0.619 93 G C -0.391 174.212 174.900 -0.495 0.000 1.337 93 G CA -0.595 43.977 45.100 -0.880 0.000 0.993 93 G HN 0.453 nan 8.290 nan 0.000 0.599 94 G N -1.386 107.171 108.800 -0.404 0.000 3.134 94 G HA2 0.526 4.485 3.960 -0.001 0.000 0.158 94 G HA3 0.526 4.485 3.960 -0.001 0.000 0.158 94 G C 1.172 175.870 174.900 -0.337 0.000 1.334 94 G CA 1.115 45.983 45.100 -0.386 0.000 1.001 94 G HN 1.121 nan 8.290 nan 0.000 0.600 95 Q N -0.557 119.254 119.800 0.019 0.000 2.133 95 Q HA -0.205 4.134 4.340 -0.001 0.000 0.208 95 Q C 2.443 178.486 176.000 0.072 0.000 0.991 95 Q CA 3.416 59.321 55.803 0.169 0.000 0.867 95 Q CB -0.618 28.222 28.738 0.169 0.000 0.911 95 Q HN 0.613 nan 8.270 nan 0.000 0.417 96 T N -1.095 113.454 114.554 -0.008 0.000 2.777 96 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 96 T C 1.908 176.588 174.700 -0.033 0.000 1.040 96 T CA 0.873 62.967 62.100 -0.009 0.000 1.141 96 T CB -0.289 68.569 68.868 -0.017 0.000 0.868 96 T HN 0.197 nan 8.240 nan 0.000 0.444 97 L N 0.318 121.469 121.223 -0.120 0.000 2.017 97 L HA 0.096 4.435 4.340 -0.001 0.000 0.208 97 L C 2.592 179.450 176.870 -0.019 0.000 1.073 97 L CA 1.742 56.505 54.840 -0.129 0.000 0.745 97 L CB -1.440 40.461 42.059 -0.262 0.000 0.894 97 L HN 0.337 nan 8.230 nan 0.000 0.432 98 F N 0.445 120.425 119.950 0.050 0.000 2.095 98 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 98 F C 2.555 178.300 175.800 -0.090 0.000 1.104 98 F CA 0.983 58.991 58.000 0.013 0.000 1.232 98 F CB -0.185 38.837 39.000 0.036 0.000 0.987 98 F HN 0.211 nan 8.300 nan 0.000 0.475 99 E N 0.132 120.394 120.200 0.103 0.000 2.110 99 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 99 E C 1.913 178.538 176.600 0.042 0.000 0.988 99 E CA 1.369 57.784 56.400 0.025 0.000 0.804 99 E CB -0.168 29.549 29.700 0.028 0.000 0.745 99 E HN 0.543 nan 8.360 nan 0.000 0.458 100 E N -0.446 119.787 120.200 0.054 0.000 2.158 100 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 100 E C 1.614 178.266 176.600 0.087 0.000 0.982 100 E CA 0.629 57.063 56.400 0.056 0.000 0.823 100 E CB 0.201 29.922 29.700 0.034 0.000 0.766 100 E HN 0.183 nan 8.360 nan 0.000 0.468 101 M N -0.104 119.563 119.600 0.112 0.000 2.421 101 M HA 0.150 4.629 4.480 -0.001 0.000 0.258 101 M C 2.038 178.444 176.300 0.177 0.000 1.122 101 M CA 0.170 55.559 55.300 0.150 0.000 1.078 101 M CB -0.060 32.635 32.600 0.159 0.000 1.380 101 M HN 0.101 nan 8.290 nan 0.000 0.499 102 I N 0.970 121.627 120.570 0.145 0.000 2.361 102 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 102 I C 0.978 177.238 176.117 0.238 0.000 1.133 102 I CA 1.570 62.962 61.300 0.153 0.000 1.413 102 I CB 0.069 38.072 38.000 0.005 0.000 1.073 102 I HN 0.100 nan 8.210 nan 0.000 0.424 103 D N 0.613 121.118 120.400 0.175 0.000 2.349 103 D HA -0.039 4.600 4.640 -0.001 0.000 0.224 103 D C 1.638 178.022 176.300 0.140 0.000 1.029 103 D CA 0.499 54.590 54.000 0.152 0.000 0.879 103 D CB 0.197 41.055 40.800 0.097 0.000 0.906 103 D HN 0.276 nan 8.370 nan 0.000 0.528 104 K N -0.161 120.348 120.400 0.182 0.000 2.399 104 K HA 0.133 4.452 4.320 -0.001 0.000 0.196 104 K C 0.649 177.373 176.600 0.207 0.000 1.103 104 K CA 0.071 56.470 56.287 0.185 0.000 0.986 104 K CB 0.649 33.304 32.500 0.259 0.000 0.952 104 K HN 0.087 nan 8.250 nan 0.000 0.541 105 V N 0.347 120.408 119.914 0.246 0.000 2.834 105 V HA 0.201 4.320 4.120 -0.001 0.000 0.301 105 V C 0.912 177.160 176.094 0.256 0.000 1.066 105 V CA -0.367 62.085 62.300 0.254 0.000 1.052 105 V CB 1.009 32.996 31.823 0.273 0.000 1.021 105 V HN -0.009 nan 8.190 nan 0.000 0.480 106 D N 1.923 122.448 120.400 0.209 0.000 2.117 106 D HA -0.007 4.632 4.640 -0.001 0.000 0.198 106 D C 0.369 176.831 176.300 0.269 0.000 0.982 106 D CA 1.981 56.085 54.000 0.173 0.000 0.828 106 D CB 0.101 40.975 40.800 0.124 0.000 0.967 106 D HN 1.007 nan 8.370 nan 0.000 0.464 107 D N -1.201 119.386 120.400 0.311 0.000 2.615 107 D HA 0.351 4.990 4.640 -0.001 0.000 0.267 107 D C -0.806 175.588 176.300 0.156 0.000 1.236 107 D CA -0.642 53.538 54.000 0.300 0.000 0.839 107 D CB 1.167 42.099 40.800 0.221 0.000 1.380 107 D HN -0.169 nan 8.370 nan 0.000 0.433 108 M N 0.197 119.770 119.600 -0.046 0.000 2.327 108 M HA 0.334 4.814 4.480 -0.001 0.000 0.298 108 M C -1.580 174.638 176.300 -0.138 0.000 1.065 108 M CA -0.711 54.511 55.300 -0.130 0.000 0.916 108 M CB 2.598 34.916 32.600 -0.471 0.000 1.630 108 M HN 0.298 nan 8.290 nan 0.000 0.442 109 Y N 3.739 124.107 120.300 0.113 0.000 2.504 109 Y HA 0.512 5.061 4.550 -0.001 0.000 0.339 109 Y C -0.112 175.801 175.900 0.022 0.000 0.974 109 Y CA -0.343 57.838 58.100 0.135 0.000 1.232 109 Y CB 0.484 39.048 38.460 0.173 0.000 1.108 109 Y HN 0.488 nan 8.280 nan 0.000 0.509 110 I N 3.132 123.720 120.570 0.029 0.000 2.354 110 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 110 I C -0.188 175.858 176.117 -0.119 0.000 0.989 110 I CA -0.603 60.593 61.300 -0.174 0.000 1.188 110 I CB 1.697 39.498 38.000 -0.330 0.000 1.342 110 I HN 0.430 nan 8.210 nan 0.000 0.457 111 T N 5.814 120.251 114.554 -0.195 0.000 2.762 111 T HA 0.242 4.591 4.350 -0.001 0.000 0.303 111 T C 0.113 174.515 174.700 -0.496 0.000 0.977 111 T CA -0.392 61.522 62.100 -0.309 0.000 0.961 111 T CB 0.684 69.399 68.868 -0.255 0.000 0.944 111 T HN 0.207 nan 8.240 nan 0.000 0.481 112 V N 5.936 125.563 119.914 -0.477 0.000 2.415 112 V HA 0.147 4.266 4.120 -0.001 0.000 0.267 112 V C 0.595 176.440 176.094 -0.415 0.000 1.042 112 V CA -0.572 61.433 62.300 -0.491 0.000 1.000 112 V CB -0.147 31.506 31.823 -0.284 0.000 1.015 112 V HN 0.705 nan 8.190 nan 0.000 0.478 113 I N 5.448 125.721 120.570 -0.496 0.000 2.363 113 I HA 0.198 4.367 4.170 -0.001 0.000 0.292 113 I C 0.974 176.976 176.117 -0.191 0.000 1.075 113 I CA -0.053 60.963 61.300 -0.474 0.000 1.333 113 I CB 0.766 38.187 38.000 -0.965 0.000 1.415 113 I HN 0.625 nan 8.210 nan 0.000 0.502 114 E N 5.980 126.111 120.200 -0.115 0.000 2.594 114 E HA 0.317 4.666 4.350 -0.001 0.000 0.300 114 E C 0.637 177.242 176.600 0.008 0.000 1.568 114 E CA -0.117 56.256 56.400 -0.046 0.000 1.811 114 E CB 0.296 29.958 29.700 -0.064 0.000 1.458 114 E HN 0.796 nan 8.360 nan 0.000 0.470 115 G N 0.435 109.287 108.800 0.087 0.000 2.766 115 G HA2 0.519 4.478 3.960 -0.001 0.000 0.288 115 G HA3 0.519 4.478 3.960 -0.001 0.000 0.288 115 G C -1.018 173.947 174.900 0.108 0.000 1.408 115 G CA -0.851 44.282 45.100 0.056 0.000 0.852 115 G HN -0.017 nan 8.290 nan 0.000 0.487 116 K N 0.558 120.913 120.400 -0.074 0.000 2.425 116 K HA 0.459 4.778 4.320 -0.001 0.000 0.259 116 K C -1.369 175.158 176.600 -0.123 0.000 0.978 116 K CA -0.218 56.079 56.287 0.017 0.000 0.883 116 K CB 1.561 34.058 32.500 -0.005 0.000 1.110 116 K HN 0.313 nan 8.250 nan 0.000 0.436 117 F N 1.006 120.995 119.950 0.066 0.000 2.483 117 F HA 0.404 4.930 4.527 -0.001 0.000 0.329 117 F C 0.795 176.560 175.800 -0.058 0.000 1.064 117 F CA -1.154 56.864 58.000 0.030 0.000 0.986 117 F CB 1.162 40.240 39.000 0.130 0.000 1.218 117 F HN 0.345 nan 8.300 nan 0.000 0.484 118 R N 1.068 121.561 120.500 -0.012 0.000 2.401 118 R HA 0.554 4.894 4.340 -0.001 0.000 0.299 118 R C -0.406 175.695 176.300 -0.331 0.000 1.064 118 R CA 0.133 56.100 56.100 -0.223 0.000 1.000 118 R CB 0.177 30.205 30.300 -0.454 0.000 0.973 118 R HN 0.789 nan 8.270 nan 0.000 0.438 119 G N 1.806 110.519 108.800 -0.145 0.000 2.658 119 G HA2 0.323 4.282 3.960 -0.001 0.000 0.292 119 G HA3 0.323 4.282 3.960 -0.001 0.000 0.292 119 G C -0.991 174.046 174.900 0.228 0.000 1.320 119 G CA -0.490 44.589 45.100 -0.035 0.000 0.933 119 G HN 0.750 nan 8.290 nan 0.000 0.476 120 D N -2.065 118.518 120.400 0.305 0.000 2.520 120 D HA 0.166 4.805 4.640 -0.001 0.000 0.223 120 D C 0.670 177.138 176.300 0.279 0.000 1.186 120 D CA 0.308 54.503 54.000 0.326 0.000 0.821 120 D CB 0.480 41.445 40.800 0.276 0.000 1.072 120 D HN 0.553 nan 8.370 nan 0.000 0.518 121 T N -2.484 112.148 114.554 0.130 0.000 2.909 121 T HA 0.720 5.069 4.350 -0.001 0.000 0.299 121 T C -0.995 173.700 174.700 -0.008 0.000 1.073 121 T CA -0.770 61.435 62.100 0.175 0.000 0.999 121 T CB 1.646 70.578 68.868 0.106 0.000 1.098 121 T HN -0.051 nan 8.240 nan 0.000 0.477 122 F N 0.715 120.765 119.950 0.166 0.000 2.578 122 F HA 0.627 5.153 4.527 -0.002 0.000 0.311 122 F C -0.609 175.334 175.800 0.239 0.000 1.094 122 F CA -1.351 56.758 58.000 0.181 0.000 0.923 122 F CB 1.974 41.043 39.000 0.116 0.000 1.230 122 F HN 0.692 nan 8.300 nan 0.000 0.450 123 F N 5.803 125.888 119.950 0.225 0.000 2.443 123 F HA 0.424 4.950 4.527 -0.002 0.000 0.353 123 F C -1.942 173.939 175.800 0.136 0.000 1.101 123 F CA -2.438 55.638 58.000 0.126 0.000 1.226 123 F CB 0.607 39.583 39.000 -0.041 0.000 1.140 123 F HN 0.139 nan 8.300 nan 0.000 0.557 124 P HA 0.112 nan 4.420 nan 0.000 0.269 124 P C -2.724 174.560 177.300 -0.026 0.000 1.209 124 P CA -1.143 61.858 63.100 -0.164 0.000 0.776 124 P CB -0.146 31.407 31.700 -0.245 0.000 0.876 125 P HA 0.070 nan 4.420 nan 0.000 0.266 125 P C -0.914 176.451 177.300 0.108 0.000 1.195 125 P CA 0.656 63.762 63.100 0.010 0.000 0.768 125 P CB -0.105 31.581 31.700 -0.023 0.000 0.838 126 Y N -1.796 118.497 120.300 -0.010 0.000 2.597 126 Y HA 0.749 5.298 4.550 -0.002 0.000 0.340 126 Y C -0.991 174.908 175.900 -0.002 0.000 1.097 126 Y CA -1.128 56.985 58.100 0.021 0.000 1.037 126 Y CB 0.662 39.105 38.460 -0.029 0.000 1.305 126 Y HN 0.162 nan 8.280 nan 0.000 0.463 127 T N 1.803 116.486 114.554 0.215 0.000 2.856 127 T HA 0.334 4.683 4.350 -0.001 0.000 0.283 127 T C -0.086 174.759 174.700 0.242 0.000 1.008 127 T CA -0.505 61.674 62.100 0.132 0.000 0.997 127 T CB 0.969 69.923 68.868 0.144 0.000 0.992 127 T HN 0.623 nan 8.240 nan 0.000 0.454 128 F N 0.531 120.642 119.950 0.268 0.000 2.699 128 F HA 0.063 4.589 4.527 -0.002 0.000 0.298 128 F C 2.338 178.253 175.800 0.190 0.000 1.154 128 F CA 0.404 58.571 58.000 0.277 0.000 1.457 128 F CB -0.234 38.873 39.000 0.177 0.000 1.106 128 F HN 0.658 nan 8.300 nan 0.000 0.585 129 E N 0.140 120.505 120.200 0.275 0.000 2.338 129 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 129 E C 0.811 177.461 176.600 0.084 0.000 1.007 129 E CA 0.994 57.485 56.400 0.152 0.000 0.849 129 E CB -0.000 29.762 29.700 0.105 0.000 0.774 129 E HN 0.403 nan 8.360 nan 0.000 0.506 130 D N -1.803 118.652 120.400 0.091 0.000 2.417 130 D HA 0.061 4.701 4.640 -0.001 0.000 0.207 130 D C -0.749 175.302 176.300 -0.415 0.000 1.075 130 D CA 0.287 54.183 54.000 -0.174 0.000 0.851 130 D CB 0.302 40.982 40.800 -0.200 0.000 0.976 130 D HN 0.063 nan 8.370 nan 0.000 0.505 131 W N 1.408 122.751 121.300 0.071 0.000 2.968 131 W HA 0.279 4.939 4.660 0.000 0.000 0.337 131 W C -0.334 176.261 176.519 0.126 0.000 1.060 131 W CA -0.958 56.420 57.345 0.055 0.000 1.240 131 W CB 1.326 30.783 29.460 -0.006 0.000 1.370 131 W HN -0.322 nan 8.180 nan 0.000 0.459 132 E N 2.042 122.407 120.200 0.275 0.000 2.249 132 E HA 0.454 4.803 4.350 -0.001 0.000 0.280 132 E C -0.890 175.816 176.600 0.177 0.000 1.016 132 E CA -0.543 55.970 56.400 0.188 0.000 0.830 132 E CB 1.341 31.088 29.700 0.078 0.000 1.081 132 E HN 0.266 nan 8.360 nan 0.000 0.395 133 V N 5.161 125.172 119.914 0.161 0.000 2.338 133 V HA 0.122 4.241 4.120 -0.001 0.000 0.255 133 V C 1.076 177.198 176.094 0.046 0.000 1.082 133 V CA 0.460 62.832 62.300 0.121 0.000 0.951 133 V CB 0.043 31.929 31.823 0.105 0.000 1.102 133 V HN 0.874 nan 8.190 nan 0.000 0.489 134 A N 4.332 127.140 122.820 -0.020 0.000 2.014 134 A HA 0.184 4.503 4.320 -0.001 0.000 0.218 134 A C 1.087 178.708 177.584 0.061 0.000 1.163 134 A CA 1.171 53.190 52.037 -0.030 0.000 0.652 134 A CB 0.009 18.889 19.000 -0.200 0.000 0.808 134 A HN 1.015 nan 8.150 nan 0.000 0.449 135 S N -2.699 113.059 115.700 0.097 0.000 2.565 135 S HA 0.549 5.018 4.470 -0.001 0.000 0.274 135 S C -0.828 173.847 174.600 0.126 0.000 1.144 135 S CA 0.085 58.358 58.200 0.122 0.000 0.849 135 S CB 1.078 64.377 63.200 0.165 0.000 1.103 135 S HN 0.774 nan 8.310 nan 0.000 0.455 136 S N 0.936 116.694 115.700 0.096 0.000 2.736 136 S HA 0.645 5.115 4.470 -0.001 0.000 0.285 136 S C -1.582 173.059 174.600 0.069 0.000 1.163 136 S CA -0.467 57.779 58.200 0.077 0.000 1.025 136 S CB 0.820 64.038 63.200 0.030 0.000 1.030 136 S HN 1.031 nan 8.310 nan 0.000 0.486 137 V N 5.146 125.121 119.914 0.102 0.000 2.443 137 V HA 0.412 4.531 4.120 -0.001 0.000 0.293 137 V C 0.018 176.135 176.094 0.038 0.000 1.021 137 V CA -0.843 61.521 62.300 0.106 0.000 0.848 137 V CB 1.543 33.483 31.823 0.194 0.000 0.998 137 V HN 0.890 nan 8.190 nan 0.000 0.424 138 E N 3.125 123.295 120.200 -0.050 0.000 2.493 138 E HA 0.189 4.538 4.350 -0.001 0.000 0.255 138 E C 0.828 177.313 176.600 -0.193 0.000 0.999 138 E CA 0.189 56.487 56.400 -0.171 0.000 0.934 138 E CB 0.842 30.459 29.700 -0.139 0.000 0.940 138 E HN 0.868 nan 8.360 nan 0.000 0.473 139 G N 3.635 112.122 108.800 -0.520 0.000 2.544 139 G HA2 0.030 3.989 3.960 -0.001 0.000 0.242 139 G HA3 0.030 3.989 3.960 -0.001 0.000 0.242 139 G C -0.178 174.458 174.900 -0.440 0.000 1.247 139 G CA -0.607 44.154 45.100 -0.565 0.000 0.840 139 G HN 0.320 nan 8.290 nan 0.000 0.578 140 K N 1.347 121.677 120.400 -0.117 0.000 2.172 140 K HA 0.297 4.617 4.320 -0.001 0.000 0.276 140 K C 0.063 176.669 176.600 0.009 0.000 1.013 140 K CA -0.405 55.856 56.287 -0.044 0.000 0.913 140 K CB 1.996 34.511 32.500 0.025 0.000 1.055 140 K HN 0.248 nan 8.250 nan 0.000 0.461 141 L N 2.550 123.767 121.223 -0.009 0.000 2.421 141 L HA 0.261 4.600 4.340 -0.001 0.000 0.263 141 L C 0.308 177.199 176.870 0.035 0.000 1.122 141 L CA 0.087 54.946 54.840 0.031 0.000 0.804 141 L CB 0.962 43.023 42.059 0.004 0.000 1.150 141 L HN 0.863 nan 8.230 nan 0.000 0.457 142 D N -0.621 119.805 120.400 0.044 0.000 3.024 142 D HA -0.018 4.621 4.640 -0.001 0.000 0.354 142 D C 0.222 176.548 176.300 0.044 0.000 1.431 142 D CA -0.567 53.456 54.000 0.039 0.000 0.842 142 D CB 0.510 41.334 40.800 0.041 0.000 1.437 142 D HN 0.258 nan 8.370 nan 0.000 0.507 143 E N -0.225 120.001 120.200 0.043 0.000 2.085 143 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 143 E C 1.217 177.858 176.600 0.067 0.000 0.994 143 E CA 1.833 58.263 56.400 0.049 0.000 0.801 143 E CB 0.026 29.753 29.700 0.045 0.000 0.743 143 E HN 0.429 nan 8.360 nan 0.000 0.453 144 K N -0.544 119.897 120.400 0.068 0.000 2.353 144 K HA 0.193 4.513 4.320 -0.001 0.000 0.195 144 K C -0.263 176.355 176.600 0.029 0.000 1.031 144 K CA -0.016 56.327 56.287 0.093 0.000 1.079 144 K CB 0.560 33.118 32.500 0.096 0.000 0.857 144 K HN -0.025 nan 8.250 nan 0.000 0.535 145 N N 1.206 119.920 118.700 0.023 0.000 2.623 145 N HA 0.045 4.784 4.740 -0.001 0.000 0.256 145 N C -0.219 175.320 175.510 0.049 0.000 1.045 145 N CA 0.050 53.098 53.050 -0.003 0.000 0.863 145 N CB 1.900 40.405 38.487 0.029 0.000 1.182 145 N HN 0.058 nan 8.380 nan 0.000 0.523 146 T N -2.027 112.556 114.554 0.048 0.000 3.044 146 T HA 0.319 4.668 4.350 -0.001 0.000 0.260 146 T C 0.593 175.332 174.700 0.065 0.000 1.019 146 T CA 0.032 62.169 62.100 0.062 0.000 0.921 146 T CB 0.027 68.939 68.868 0.073 0.000 1.053 146 T HN 0.239 nan 8.240 nan 0.000 0.533 147 I N 2.872 123.482 120.570 0.068 0.000 2.321 147 I HA 0.427 4.597 4.170 -0.001 0.000 0.291 147 I C -2.621 173.574 176.117 0.129 0.000 0.998 147 I CA -2.965 58.379 61.300 0.074 0.000 1.227 147 I CB 1.291 39.328 38.000 0.062 0.000 1.368 147 I HN -0.128 nan 8.210 nan 0.000 0.466 148 P HA 0.079 nan 4.420 nan 0.000 0.266 148 P C -1.047 176.238 177.300 -0.025 0.000 1.195 148 P CA 0.476 63.566 63.100 -0.016 0.000 0.768 148 P CB 0.349 32.011 31.700 -0.063 0.000 0.838 149 H N -0.913 117.989 119.070 -0.281 0.000 3.064 149 H HA 0.550 5.105 4.556 -0.001 0.000 0.352 149 H C -1.500 173.524 175.328 -0.507 0.000 1.260 149 H CA -0.874 54.919 56.048 -0.425 0.000 1.160 149 H CB 0.648 30.085 29.762 -0.541 0.000 1.879 149 H HN 0.153 nan 8.280 nan 0.000 0.544 150 T N 2.603 116.859 114.554 -0.496 0.000 2.881 150 T HA 0.332 4.681 4.350 -0.001 0.000 0.291 150 T C -0.640 173.772 174.700 -0.479 0.000 0.990 150 T CA -0.572 61.253 62.100 -0.459 0.000 0.976 150 T CB 0.421 69.146 68.868 -0.239 0.000 0.970 150 T HN 0.302 nan 8.240 nan 0.000 0.438 151 F N 3.311 123.169 119.950 -0.153 0.000 2.466 151 F HA 0.393 4.920 4.527 -0.002 0.000 0.363 151 F C 0.403 176.183 175.800 -0.033 0.000 1.109 151 F CA -0.970 56.935 58.000 -0.158 0.000 1.161 151 F CB 0.069 38.936 39.000 -0.221 0.000 1.117 151 F HN 0.232 nan 8.300 nan 0.000 0.539 152 L N 4.107 125.412 121.223 0.137 0.000 2.307 152 L HA 0.378 4.717 4.340 -0.001 0.000 0.284 152 L C -0.140 176.842 176.870 0.185 0.000 1.023 152 L CA -0.602 54.322 54.840 0.139 0.000 0.810 152 L CB 1.508 43.623 42.059 0.093 0.000 1.231 152 L HN 0.623 nan 8.230 nan 0.000 0.423 153 H N 4.969 124.061 119.070 0.037 0.000 2.581 153 H HA 0.506 5.061 4.556 -0.001 0.000 0.308 153 H C -1.240 174.046 175.328 -0.070 0.000 1.040 153 H CA -0.782 55.188 56.048 -0.131 0.000 1.231 153 H CB 0.968 30.661 29.762 -0.114 0.000 1.396 153 H HN 0.456 nan 8.280 nan 0.000 0.467 154 L N 6.728 127.873 121.223 -0.130 0.000 2.325 154 L HA 0.475 4.814 4.340 -0.001 0.000 0.278 154 L C -0.422 176.447 176.870 -0.002 0.000 1.023 154 L CA -0.916 53.892 54.840 -0.052 0.000 0.811 154 L CB 2.184 44.209 42.059 -0.058 0.000 1.249 154 L HN 0.571 nan 8.230 nan 0.000 0.431 155 I N 2.115 122.770 120.570 0.142 0.000 2.498 155 I HA 0.374 4.543 4.170 -0.001 0.000 0.290 155 I C 0.075 176.291 176.117 0.165 0.000 1.032 155 I CA -0.686 60.706 61.300 0.154 0.000 1.073 155 I CB 2.091 40.054 38.000 -0.061 0.000 1.251 155 I HN 0.617 nan 8.210 nan 0.000 0.426 156 R N 5.605 126.062 120.500 -0.072 0.000 2.583 156 R HA 0.068 4.407 4.340 -0.001 0.000 0.274 156 R C -0.404 175.692 176.300 -0.340 0.000 0.998 156 R CA 0.125 55.807 56.100 -0.697 0.000 1.081 156 R CB 0.543 30.419 30.300 -0.705 0.000 0.940 156 R HN 0.516 nan 8.270 nan 0.000 0.413 157 K N 4.196 124.382 120.400 -0.356 0.000 2.298 157 K HA 0.203 4.522 4.320 -0.001 0.000 0.280 157 K C -0.397 176.098 176.600 -0.175 0.000 1.032 157 K CA 0.104 56.279 56.287 -0.187 0.000 0.958 157 K CB 1.022 33.442 32.500 -0.134 0.000 0.978 157 K HN 0.588 nan 8.250 nan 0.000 0.472 158 K N 0.000 120.333 120.400 -0.112 0.000 2.780 158 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 158 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 158 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543