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 3gpt_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 0.000 174.760 174.700 0.100 0.000 1.109 1 T CA 0.000 62.158 62.100 0.097 0.000 1.349 1 T CB 0.000 68.915 68.868 0.078 0.000 0.612 2 T N 2.559 117.160 114.554 0.078 0.000 3.011 2 T HA 0.754 5.104 4.350 0.000 0.000 0.303 2 T C -0.536 174.198 174.700 0.057 0.000 0.997 2 T CA -0.878 61.265 62.100 0.072 0.000 1.007 2 T CB 1.590 70.505 68.868 0.078 0.000 1.017 2 T HN 0.868 nan 8.240 nan 0.000 0.443 3 T N 1.921 116.505 114.554 0.049 0.000 2.912 3 T HA 0.845 5.195 4.350 0.000 0.000 0.299 3 T C -0.895 173.828 174.700 0.038 0.000 1.052 3 T CA -1.019 61.111 62.100 0.050 0.000 0.996 3 T CB 1.646 70.549 68.868 0.058 0.000 1.070 3 T HN 0.598 nan 8.240 nan 0.000 0.465 4 L N -0.903 120.352 121.223 0.053 0.000 2.479 4 L HA 1.049 5.389 4.340 0.000 0.000 0.255 4 L C -1.504 175.426 176.870 0.100 0.000 1.026 4 L CA -1.423 53.456 54.840 0.065 0.000 0.842 4 L CB 1.064 43.147 42.059 0.040 0.000 1.444 4 L HN 1.253 nan 8.230 nan 0.000 0.409 5 A N 1.772 124.683 122.820 0.151 0.000 2.540 5 A HA 0.853 5.173 4.320 0.000 0.000 0.297 5 A C -1.505 176.201 177.584 0.204 0.000 1.056 5 A CA -0.368 51.739 52.037 0.117 0.000 0.700 5 A CB 1.509 20.603 19.000 0.155 0.000 1.280 5 A HN 1.151 nan 8.150 nan 0.000 0.398 6 F N -0.379 119.625 119.950 0.090 0.000 2.619 6 F HA 0.839 5.366 4.527 0.000 0.000 0.308 6 F C -0.591 175.323 175.800 0.190 0.000 1.097 6 F CA -0.989 57.049 58.000 0.064 0.000 0.953 6 F CB 1.405 40.392 39.000 -0.022 0.000 1.287 6 F HN 0.595 nan 8.300 nan 0.000 0.446 7 R N 2.520 123.310 120.500 0.484 0.000 2.404 7 R HA 0.764 5.104 4.340 0.000 0.000 0.291 7 R C -1.253 175.451 176.300 0.675 0.000 1.025 7 R CA -0.518 55.873 56.100 0.485 0.000 0.991 7 R CB 1.284 31.833 30.300 0.416 0.000 1.053 7 R HN 0.851 nan 8.270 nan 0.000 0.479 8 F N -1.025 118.840 119.950 -0.141 0.000 2.831 8 F HA 0.198 4.725 4.527 0.000 0.000 0.318 8 F C -0.923 174.027 175.800 -1.417 0.000 1.174 8 F CA -1.469 56.029 58.000 -0.837 0.000 0.918 8 F CB 1.019 39.890 39.000 -0.215 0.000 1.364 8 F HN 0.232 nan 8.300 nan 0.000 0.475 9 Q N 2.677 121.358 119.800 -1.865 0.000 2.604 9 Q HA -0.055 4.285 4.340 0.000 0.000 0.307 9 Q C 0.333 175.799 176.000 -0.889 0.000 1.208 9 Q CA 0.348 55.472 55.803 -1.131 0.000 1.059 9 Q CB 0.431 28.811 28.738 -0.597 0.000 1.127 9 Q HN 0.750 nan 8.270 nan 0.000 0.425 10 K N 2.320 122.766 120.400 0.077 0.000 2.651 10 K HA -0.205 4.115 4.320 0.000 0.000 0.195 10 K C 0.885 177.533 176.600 0.080 0.000 1.049 10 K CA 1.336 57.663 56.287 0.068 0.000 0.917 10 K CB -0.677 31.854 32.500 0.052 0.000 0.771 10 K HN 0.693 nan 8.250 nan 0.000 0.520 11 G N -0.728 107.618 108.800 -0.756 0.000 3.364 11 G HA2 0.683 4.643 3.960 0.000 0.000 0.191 11 G HA3 0.683 4.643 3.960 0.000 0.000 0.191 11 G C -0.851 174.160 174.900 0.184 0.000 1.352 11 G CA -0.708 44.349 45.100 -0.071 0.000 0.758 11 G HN 0.116 nan 8.290 nan 0.000 0.730 12 I N 0.798 121.634 120.570 0.443 0.000 2.619 12 I HA 0.399 4.569 4.170 0.000 0.000 0.292 12 I C -1.293 174.965 176.117 0.234 0.000 1.100 12 I CA -0.706 60.789 61.300 0.326 0.000 1.043 12 I CB 2.618 40.739 38.000 0.201 0.000 1.239 12 I HN 0.073 nan 8.210 nan 0.000 0.420 13 I N 5.835 126.232 120.570 -0.288 0.000 2.412 13 I HA 0.503 4.673 4.170 0.000 0.000 0.296 13 I C -0.264 175.685 176.117 -0.280 0.000 0.987 13 I CA -0.843 60.199 61.300 -0.431 0.000 1.180 13 I CB 1.795 39.140 38.000 -1.091 0.000 1.340 13 I HN 0.152 nan 8.210 nan 0.000 0.455 14 V N 5.083 124.982 119.914 -0.026 0.000 2.577 14 V HA 0.824 4.944 4.120 0.000 0.000 0.303 14 V C -0.172 175.993 176.094 0.118 0.000 1.042 14 V CA -0.570 61.757 62.300 0.045 0.000 0.872 14 V CB 1.790 33.654 31.823 0.068 0.000 0.998 14 V HN 0.900 nan 8.190 nan 0.000 0.423 15 A N 4.611 127.483 122.820 0.086 0.000 2.422 15 A HA 0.999 5.319 4.320 0.000 0.000 0.302 15 A C -0.895 176.746 177.584 0.094 0.000 1.041 15 A CA -0.517 51.585 52.037 0.107 0.000 0.708 15 A CB 2.160 21.199 19.000 0.066 0.000 1.257 15 A HN 1.644 nan 8.150 nan 0.000 0.414 16 V N -0.228 119.751 119.914 0.109 0.000 3.159 16 V HA 0.804 4.924 4.120 0.000 0.000 0.308 16 V C -0.728 175.415 176.094 0.081 0.000 1.190 16 V CA -0.664 61.687 62.300 0.084 0.000 1.037 16 V CB 1.937 33.807 31.823 0.078 0.000 1.060 16 V HN 1.033 nan 8.190 nan 0.000 0.437 17 D N 1.228 121.664 120.400 0.061 0.000 2.506 17 D HA 0.440 5.080 4.640 0.000 0.000 0.272 17 D C 0.386 176.713 176.300 0.044 0.000 1.214 17 D CA 0.139 54.169 54.000 0.049 0.000 1.067 17 D CB 1.891 42.713 40.800 0.037 0.000 1.117 17 D HN 1.164 nan 8.370 nan 0.000 0.578 18 S N -1.726 113.990 115.700 0.028 0.000 2.941 18 S HA 0.172 4.643 4.470 0.000 0.000 0.251 18 S C 0.294 174.890 174.600 -0.006 0.000 1.029 18 S CA -0.825 57.385 58.200 0.017 0.000 1.062 18 S CB 0.089 63.303 63.200 0.022 0.000 0.977 18 S HN 0.537 nan 8.310 nan 0.000 0.552 19 R N 1.250 121.746 120.500 -0.007 0.000 2.428 19 R HA 0.763 5.103 4.340 0.000 0.000 0.294 19 R C -0.886 175.395 176.300 -0.031 0.000 1.000 19 R CA -0.159 55.923 56.100 -0.029 0.000 0.960 19 R CB 1.138 31.424 30.300 -0.022 0.000 1.076 19 R HN 0.362 nan 8.270 nan 0.000 0.475 20 A N 2.498 125.277 122.820 -0.067 0.000 2.343 20 A HA 0.529 4.849 4.320 0.000 0.000 0.308 20 A C -0.931 176.582 177.584 -0.118 0.000 1.092 20 A CA -0.628 51.367 52.037 -0.071 0.000 0.751 20 A CB 1.593 20.557 19.000 -0.060 0.000 1.203 20 A HN 0.817 nan 8.150 nan 0.000 0.452 21 T N -1.097 113.393 114.554 -0.107 0.000 2.909 21 T HA 0.792 5.142 4.350 0.000 0.000 0.299 21 T C -0.564 174.080 174.700 -0.093 0.000 1.073 21 T CA -0.138 61.884 62.100 -0.129 0.000 0.999 21 T CB 1.876 70.653 68.868 -0.151 0.000 1.098 21 T HN 1.825 nan 8.240 nan 0.000 0.477 22 A N 1.642 124.470 122.820 0.013 0.000 2.483 22 A HA 0.862 5.182 4.320 0.000 0.000 0.308 22 A C 1.039 178.659 177.584 0.060 0.000 1.291 22 A CA 0.128 52.194 52.037 0.049 0.000 0.774 22 A CB -0.156 18.941 19.000 0.163 0.000 1.134 22 A HN 2.303 nan 8.150 nan 0.000 0.471 23 G N 2.457 111.226 108.800 -0.053 0.000 2.523 23 G HA2 -0.313 3.647 3.960 0.000 0.000 0.271 23 G HA3 -0.313 3.647 3.960 0.000 0.000 0.271 23 G C 0.603 175.524 174.900 0.036 0.000 1.146 23 G CA 0.444 45.538 45.100 -0.009 0.000 0.961 23 G HN 0.724 nan 8.290 nan 0.000 0.549 24 N N 0.455 119.235 118.700 0.133 0.000 2.299 24 N HA 0.071 4.811 4.740 0.000 0.000 0.187 24 N C 0.541 176.178 175.510 0.212 0.000 1.099 24 N CA 0.415 53.572 53.050 0.178 0.000 0.867 24 N CB 0.195 38.775 38.487 0.155 0.000 0.974 24 N HN 0.595 nan 8.380 nan 0.000 0.477 25 W N 2.407 123.710 121.300 0.006 0.000 2.345 25 W HA 0.229 4.889 4.660 0.000 0.000 0.308 25 W C -0.957 175.561 176.519 -0.002 0.000 1.273 25 W CA -0.359 56.986 57.345 0.000 0.000 1.243 25 W CB 0.692 30.146 29.460 -0.011 0.000 1.260 25 W HN -0.377 nan 8.180 nan 0.000 0.509 26 V N 9.028 128.556 119.914 -0.644 0.000 2.338 26 V HA 0.033 4.153 4.120 0.000 0.000 0.255 26 V C 1.258 176.585 176.094 -1.278 0.000 1.082 26 V CA 0.565 62.448 62.300 -0.695 0.000 0.951 26 V CB 0.094 31.654 31.823 -0.438 0.000 1.102 26 V HN 0.803 nan 8.190 nan 0.000 0.489 27 A N 3.972 126.231 122.820 -0.936 0.000 1.969 27 A HA 0.129 4.449 4.320 0.000 0.000 0.218 27 A C 1.175 178.560 177.584 -0.331 0.000 1.169 27 A CA 1.369 53.046 52.037 -0.600 0.000 0.635 27 A CB 0.101 19.034 19.000 -0.112 0.000 0.810 27 A HN 0.779 nan 8.150 nan 0.000 0.445 28 S N -2.711 112.822 115.700 -0.278 0.000 2.552 28 S HA 0.420 4.890 4.470 0.000 0.000 0.272 28 S C -0.868 173.650 174.600 -0.137 0.000 1.150 28 S CA -0.569 57.532 58.200 -0.165 0.000 0.849 28 S CB 1.057 64.206 63.200 -0.085 0.000 1.113 28 S HN 0.216 nan 8.310 nan 0.000 0.458 29 Q N 1.432 121.172 119.800 -0.100 0.000 2.171 29 Q HA 0.177 4.517 4.340 0.000 0.000 0.218 29 Q C 0.308 176.284 176.000 -0.039 0.000 0.822 29 Q CA 0.407 56.167 55.803 -0.072 0.000 0.987 29 Q CB 1.216 29.910 28.738 -0.072 0.000 1.144 29 Q HN 0.834 nan 8.270 nan 0.000 0.494 30 T N -2.842 111.692 114.554 -0.034 0.000 3.533 30 T HA 0.382 4.732 4.350 0.000 0.000 0.275 30 T C 0.102 174.796 174.700 -0.010 0.000 1.000 30 T CA -0.258 61.833 62.100 -0.015 0.000 1.015 30 T CB 0.050 68.910 68.868 -0.012 0.000 1.153 30 T HN -0.227 nan 8.240 nan 0.000 0.504 31 V N 1.658 121.565 119.914 -0.012 0.000 2.686 31 V HA 0.504 4.624 4.120 0.000 0.000 0.295 31 V C 0.072 176.166 176.094 0.001 0.000 1.057 31 V CA -0.754 61.540 62.300 -0.009 0.000 1.012 31 V CB 1.357 33.172 31.823 -0.013 0.000 1.006 31 V HN 0.340 nan 8.190 nan 0.000 0.477 32 K N 2.918 123.315 120.400 -0.006 0.000 2.201 32 K HA 0.416 4.736 4.320 0.000 0.000 0.278 32 K C 0.242 176.836 176.600 -0.009 0.000 1.027 32 K CA 0.023 56.306 56.287 -0.007 0.000 0.909 32 K CB 0.741 33.223 32.500 -0.030 0.000 1.062 32 K HN 0.469 nan 8.250 nan 0.000 0.465 33 K N 0.926 121.325 120.400 -0.001 0.000 2.506 33 K HA 0.227 4.547 4.320 0.000 0.000 0.204 33 K C -0.734 175.844 176.600 -0.038 0.000 1.045 33 K CA -0.099 56.184 56.287 -0.006 0.000 1.074 33 K CB 1.005 33.515 32.500 0.017 0.000 0.842 33 K HN 0.157 nan 8.250 nan 0.000 0.514 34 V N 2.473 122.338 119.914 -0.082 0.000 2.531 34 V HA 0.361 4.481 4.120 0.000 0.000 0.301 34 V C -0.686 175.266 176.094 -0.236 0.000 1.034 34 V CA -0.881 61.297 62.300 -0.204 0.000 0.865 34 V CB 2.094 33.702 31.823 -0.358 0.000 0.995 34 V HN 0.103 nan 8.190 nan 0.000 0.424 35 I N 3.604 124.038 120.570 -0.227 0.000 2.354 35 I HA 0.389 4.559 4.170 0.000 0.000 0.292 35 I C 0.483 176.440 176.117 -0.267 0.000 0.989 35 I CA -0.428 60.759 61.300 -0.188 0.000 1.188 35 I CB 1.780 39.723 38.000 -0.094 0.000 1.342 35 I HN 0.705 nan 8.210 nan 0.000 0.457 36 E N 6.237 126.275 120.200 -0.269 0.000 1.861 36 E HA 0.142 4.492 4.350 0.000 0.000 0.263 36 E C 1.133 177.712 176.600 -0.034 0.000 1.137 36 E CA -0.313 55.930 56.400 -0.262 0.000 0.944 36 E CB 0.651 30.213 29.700 -0.229 0.000 1.092 36 E HN 0.383 nan 8.360 nan 0.000 0.420 37 I N 1.873 122.435 120.570 -0.014 0.000 2.113 37 I HA -0.283 3.887 4.170 0.000 0.000 0.242 37 I C 0.936 177.109 176.117 0.093 0.000 1.064 37 I CA 1.640 62.962 61.300 0.037 0.000 1.320 37 I CB -1.379 36.653 38.000 0.052 0.000 1.028 37 I HN 0.528 nan 8.210 nan 0.000 0.406 38 N N -2.119 116.694 118.700 0.189 0.000 3.116 38 N HA 0.219 4.959 4.740 0.000 0.000 0.244 38 N C -2.684 173.025 175.510 0.331 0.000 1.485 38 N CA -1.429 51.750 53.050 0.215 0.000 0.884 38 N CB 0.533 39.133 38.487 0.188 0.000 1.415 38 N HN -0.344 nan 8.380 nan 0.000 0.524 39 P HA 0.000 nan 4.420 nan 0.000 0.221 39 P C -0.032 176.858 177.300 -0.683 0.000 1.141 39 P CA 1.422 64.250 63.100 -0.453 0.000 0.794 39 P CB -0.101 31.162 31.700 -0.729 0.000 0.764 40 F N -2.829 117.178 119.950 0.095 0.000 2.724 40 F HA 0.260 4.787 4.527 0.000 0.000 0.306 40 F C 0.898 176.859 175.800 0.269 0.000 1.100 40 F CA -0.118 57.961 58.000 0.131 0.000 1.255 40 F CB 0.244 39.282 39.000 0.063 0.000 1.072 40 F HN -0.288 nan 8.300 nan 0.000 0.589 41 L N 1.773 123.263 121.223 0.446 0.000 2.362 41 L HA 0.563 4.903 4.340 0.000 0.000 0.275 41 L C -0.830 176.137 176.870 0.162 0.000 0.998 41 L CA -0.543 54.470 54.840 0.287 0.000 0.820 41 L CB 2.353 44.529 42.059 0.196 0.000 1.270 41 L HN -0.109 nan 8.230 nan 0.000 0.415 42 L N 1.910 123.164 121.223 0.053 0.000 2.342 42 L HA 0.845 5.185 4.340 0.000 0.000 0.271 42 L C 0.128 176.944 176.870 -0.089 0.000 1.008 42 L CA -0.616 54.128 54.840 -0.159 0.000 0.818 42 L CB 2.230 44.102 42.059 -0.311 0.000 1.296 42 L HN 0.681 nan 8.230 nan 0.000 0.427 43 G N -0.070 108.649 108.800 -0.135 0.000 2.617 43 G HA2 0.603 4.563 3.960 0.000 0.000 0.306 43 G HA3 0.603 4.563 3.960 0.000 0.000 0.306 43 G C -0.671 174.175 174.900 -0.091 0.000 1.360 43 G CA -0.347 44.714 45.100 -0.066 0.000 0.983 43 G HN 0.507 nan 8.290 nan 0.000 0.496 44 T N -0.562 113.967 114.554 -0.042 0.000 2.929 44 T HA 0.728 5.078 4.350 0.000 0.000 0.284 44 T C 0.145 174.840 174.700 -0.007 0.000 1.014 44 T CA -0.734 61.347 62.100 -0.030 0.000 1.051 44 T CB 1.583 70.457 68.868 0.008 0.000 1.028 44 T HN 0.358 nan 8.240 nan 0.000 0.485 45 M N 2.070 121.670 119.600 -0.000 0.000 2.190 45 M HA 0.665 5.145 4.480 0.000 0.000 0.312 45 M C -0.614 175.702 176.300 0.028 0.000 0.990 45 M CA -0.842 54.466 55.300 0.013 0.000 0.927 45 M CB 2.089 34.694 32.600 0.008 0.000 1.571 45 M HN 0.937 nan 8.290 nan 0.000 0.427 46 A N 2.304 125.146 122.820 0.037 0.000 2.475 46 A HA 1.001 5.321 4.320 0.000 0.000 0.301 46 A C 0.187 177.798 177.584 0.044 0.000 1.059 46 A CA 0.154 52.220 52.037 0.049 0.000 0.710 46 A CB 1.497 20.541 19.000 0.074 0.000 1.288 46 A HN 1.140 nan 8.150 nan 0.000 0.408 47 G N 0.726 109.550 108.800 0.041 0.000 2.848 47 G HA2 0.313 4.273 3.960 0.000 0.000 0.246 47 G HA3 0.313 4.273 3.960 0.000 0.000 0.246 47 G C 0.681 175.592 174.900 0.018 0.000 1.374 47 G CA 0.121 45.240 45.100 0.032 0.000 0.982 47 G HN 2.175 nan 8.290 nan 0.000 0.563 48 G N 0.434 109.246 108.800 0.019 0.000 2.338 48 G HA2 0.671 4.631 3.960 0.000 0.000 0.295 48 G HA3 0.671 4.631 3.960 0.000 0.000 0.295 48 G C 1.075 175.985 174.900 0.018 0.000 1.132 48 G CA 1.298 46.406 45.100 0.013 0.000 0.922 48 G HN 1.786 nan 8.290 nan 0.000 0.427 49 A N 3.389 126.215 122.820 0.009 0.000 1.865 49 A HA 0.066 4.386 4.320 0.000 0.000 0.217 49 A C 2.784 180.377 177.584 0.015 0.000 1.191 49 A CA 2.506 54.550 52.037 0.011 0.000 0.623 49 A CB -0.766 18.236 19.000 0.003 0.000 0.826 49 A HN 1.219 nan 8.150 nan 0.000 0.444 50 A N -0.084 122.738 122.820 0.003 0.000 1.883 50 A HA -0.214 4.106 4.320 0.000 0.000 0.217 50 A C 1.802 179.393 177.584 0.011 0.000 1.186 50 A CA 2.013 54.046 52.037 -0.006 0.000 0.624 50 A CB -0.729 18.243 19.000 -0.047 0.000 0.822 50 A HN 0.489 nan 8.150 nan 0.000 0.444 51 D N -0.332 120.084 120.400 0.027 0.000 2.104 51 D HA -0.140 4.500 4.640 0.000 0.000 0.194 51 D C 2.107 178.525 176.300 0.198 0.000 0.994 51 D CA 1.596 55.666 54.000 0.116 0.000 0.830 51 D CB -0.721 40.145 40.800 0.110 0.000 0.959 51 D HN 0.465 nan 8.370 nan 0.000 0.452 52 C N 0.455 119.829 119.300 0.122 0.000 2.453 52 C HA -0.084 4.376 4.460 0.000 0.000 0.277 52 C C 2.733 177.784 174.990 0.102 0.000 1.262 52 C CA 0.325 59.413 59.018 0.116 0.000 1.718 52 C CB -0.887 26.889 27.740 0.060 0.000 2.031 52 C HN 0.406 nan 8.230 nan 0.000 0.480 53 Q N -0.480 119.357 119.800 0.062 0.000 2.030 53 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 53 Q C 2.046 178.054 176.000 0.014 0.000 0.986 53 Q CA 1.917 57.738 55.803 0.030 0.000 0.843 53 Q CB -0.305 28.445 28.738 0.020 0.000 0.904 53 Q HN 0.720 nan 8.270 nan 0.000 0.420 54 F N -0.874 118.981 119.950 -0.158 0.000 2.075 54 F HA -0.219 4.308 4.527 0.000 0.000 0.297 54 F C 1.446 177.056 175.800 -0.317 0.000 1.113 54 F CA 1.726 59.528 58.000 -0.330 0.000 1.218 54 F CB -0.306 38.339 39.000 -0.592 0.000 0.984 54 F HN 0.162 nan 8.300 nan 0.000 0.472 55 W N 0.498 121.912 121.300 0.190 0.000 2.518 55 W HA -0.012 4.648 4.660 0.000 0.000 0.273 55 W C 2.289 178.925 176.519 0.196 0.000 1.247 55 W CA 0.696 58.135 57.345 0.157 0.000 1.288 55 W CB -0.291 29.212 29.460 0.072 0.000 1.107 55 W HN 0.027 nan 8.180 nan 0.000 0.586 56 E N -0.486 119.876 120.200 0.271 0.000 2.158 56 E HA -0.111 4.239 4.350 0.000 0.000 0.191 56 E C 1.934 178.593 176.600 0.099 0.000 0.982 56 E CA 1.375 57.879 56.400 0.174 0.000 0.823 56 E CB -0.100 29.653 29.700 0.087 0.000 0.766 56 E HN 0.136 nan 8.360 nan 0.000 0.468 57 T N 0.241 114.810 114.554 0.026 0.000 2.812 57 T HA -0.157 4.193 4.350 0.000 0.000 0.264 57 T C 1.219 175.908 174.700 -0.019 0.000 1.042 57 T CA 0.959 63.032 62.100 -0.045 0.000 1.140 57 T CB -0.341 68.446 68.868 -0.135 0.000 0.870 57 T HN 0.405 nan 8.240 nan 0.000 0.445 58 W N 2.032 123.196 121.300 -0.227 0.000 2.342 58 W HA -0.105 4.555 4.660 0.000 0.000 0.297 58 W C 1.823 178.349 176.519 0.012 0.000 1.213 58 W CA 0.550 57.807 57.345 -0.146 0.000 1.251 58 W CB -0.587 28.805 29.460 -0.114 0.000 1.136 58 W HN 0.160 nan 8.180 nan 0.000 0.526 59 L N 1.700 123.025 121.223 0.170 0.000 2.042 59 L HA 0.004 4.344 4.340 0.000 0.000 0.210 59 L C 2.392 179.155 176.870 -0.179 0.000 1.076 59 L CA 2.757 57.552 54.840 -0.075 0.000 0.749 59 L CB -1.527 40.609 42.059 0.129 0.000 0.893 59 L HN 0.124 nan 8.230 nan 0.000 0.432 60 G N -1.496 107.253 108.800 -0.085 0.000 2.440 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 60 G C 1.564 176.391 174.900 -0.120 0.000 1.154 60 G CA 0.971 46.029 45.100 -0.069 0.000 0.767 60 G HN 0.512 nan 8.290 nan 0.000 0.552 61 S N 0.282 115.866 115.700 -0.192 0.000 2.383 61 S HA -0.090 4.380 4.470 0.000 0.000 0.227 61 S C 2.452 176.894 174.600 -0.263 0.000 1.026 61 S CA 1.121 59.196 58.200 -0.207 0.000 0.981 61 S CB -0.143 62.921 63.200 -0.227 0.000 0.818 61 S HN 0.330 nan 8.310 nan 0.000 0.472 62 Q N 0.541 120.080 119.800 -0.436 0.000 2.083 62 Q HA 0.003 4.343 4.340 0.000 0.000 0.198 62 Q C 2.541 178.432 176.000 -0.182 0.000 0.969 62 Q CA 0.887 56.454 55.803 -0.394 0.000 0.838 62 Q CB -1.072 27.282 28.738 -0.641 0.000 0.900 62 Q HN 0.544 nan 8.270 nan 0.000 0.436 63 C N 0.726 119.933 119.300 -0.154 0.000 2.413 63 C HA -0.132 4.328 4.460 0.000 0.000 0.276 63 C C 2.833 177.828 174.990 0.009 0.000 1.236 63 C CA 1.000 59.980 59.018 -0.063 0.000 1.735 63 C CB -0.809 26.903 27.740 -0.046 0.000 2.031 63 C HN 0.472 nan 8.230 nan 0.000 0.474 64 R N 0.871 121.362 120.500 -0.014 0.000 2.083 64 R HA -0.095 4.245 4.340 0.000 0.000 0.237 64 R C 1.858 178.163 176.300 0.009 0.000 1.137 64 R CA 1.685 57.789 56.100 0.008 0.000 0.951 64 R CB -1.149 29.145 30.300 -0.010 0.000 0.851 64 R HN 0.323 nan 8.270 nan 0.000 0.434 65 L N 0.295 121.508 121.223 -0.017 0.000 2.079 65 L HA -0.159 4.182 4.340 0.000 0.000 0.210 65 L C 2.260 179.137 176.870 0.012 0.000 1.081 65 L CA 2.375 57.206 54.840 -0.015 0.000 0.752 65 L CB -1.191 40.843 42.059 -0.041 0.000 0.896 65 L HN 0.469 nan 8.230 nan 0.000 0.433 66 H N -0.388 118.646 119.070 -0.060 0.000 2.321 66 H HA -0.142 4.414 4.556 0.000 0.000 0.300 66 H C 2.074 177.380 175.328 -0.036 0.000 1.087 66 H CA 2.099 58.119 56.048 -0.047 0.000 1.319 66 H CB 0.182 29.913 29.762 -0.052 0.000 1.379 66 H HN 0.448 nan 8.280 nan 0.000 0.501 67 E N 0.088 120.347 120.200 0.098 0.000 2.153 67 E HA -0.140 4.210 4.350 0.000 0.000 0.194 67 E C 2.284 178.862 176.600 -0.036 0.000 0.988 67 E CA 1.027 57.447 56.400 0.035 0.000 0.811 67 E CB 0.032 29.773 29.700 0.069 0.000 0.746 67 E HN 0.518 nan 8.360 nan 0.000 0.466 68 L N 0.155 121.358 121.223 -0.032 0.000 2.109 68 L HA -0.117 4.223 4.340 0.000 0.000 0.207 68 L C 2.614 179.445 176.870 -0.065 0.000 1.086 68 L CA 0.840 55.658 54.840 -0.038 0.000 0.760 68 L CB -0.113 41.931 42.059 -0.025 0.000 0.910 68 L HN -0.013 nan 8.230 nan 0.000 0.437 69 R N -0.149 120.291 120.500 -0.099 0.000 2.062 69 R HA -0.085 4.255 4.340 0.000 0.000 0.229 69 R C 1.704 177.912 176.300 -0.154 0.000 1.128 69 R CA 1.066 57.093 56.100 -0.120 0.000 0.960 69 R CB 0.171 30.389 30.300 -0.136 0.000 0.855 69 R HN 0.179 nan 8.270 nan 0.000 0.432 70 E N 0.158 120.211 120.200 -0.245 0.000 2.481 70 E HA 0.035 4.386 4.350 0.000 0.000 0.198 70 E C -0.329 176.193 176.600 -0.129 0.000 1.027 70 E CA 0.013 56.278 56.400 -0.225 0.000 0.900 70 E CB 0.651 30.110 29.700 -0.401 0.000 0.993 70 E HN 0.094 nan 8.360 nan 0.000 0.482 71 K N 1.407 121.749 120.400 -0.097 0.000 3.177 71 K HA -0.239 4.081 4.320 0.000 0.000 0.266 71 K C -0.196 176.378 176.600 -0.045 0.000 0.937 71 K CA 0.976 57.230 56.287 -0.055 0.000 0.702 71 K CB -1.047 31.426 32.500 -0.044 0.000 1.365 71 K HN 0.263 nan 8.250 nan 0.000 0.466 72 E N -0.369 119.808 120.200 -0.038 0.000 2.378 72 E HA 0.215 4.565 4.350 0.000 0.000 0.283 72 E C -1.164 175.456 176.600 0.034 0.000 0.979 72 E CA -0.969 55.424 56.400 -0.012 0.000 0.795 72 E CB 1.222 30.921 29.700 -0.002 0.000 1.221 72 E HN 0.236 nan 8.360 nan 0.000 0.428 73 R N 3.814 124.301 120.500 -0.021 0.000 2.484 73 R HA 0.179 4.519 4.340 0.000 0.000 0.293 73 R C 0.175 176.482 176.300 0.011 0.000 1.023 73 R CA -0.002 56.064 56.100 -0.056 0.000 1.037 73 R CB 0.337 30.511 30.300 -0.210 0.000 0.951 73 R HN 0.573 nan 8.270 nan 0.000 0.418 74 I N 3.574 124.146 120.570 0.003 0.000 2.692 74 I HA -0.032 4.138 4.170 0.000 0.000 0.284 74 I C 0.303 176.357 176.117 -0.105 0.000 1.159 74 I CA 0.283 61.486 61.300 -0.161 0.000 1.423 74 I CB 0.880 38.676 38.000 -0.339 0.000 1.380 74 I HN 0.815 nan 8.210 nan 0.000 0.580 75 S N 5.365 121.000 115.700 -0.108 0.000 2.614 75 S HA 0.174 4.644 4.470 0.000 0.000 0.265 75 S C 0.947 175.538 174.600 -0.016 0.000 1.303 75 S CA -0.838 57.347 58.200 -0.026 0.000 1.000 75 S CB 1.707 64.905 63.200 -0.002 0.000 0.935 75 S HN 0.518 nan 8.310 nan 0.000 0.551 76 V N 1.782 121.740 119.914 0.073 0.000 2.548 76 V HA -0.077 4.043 4.120 0.000 0.000 0.249 76 V C 2.892 179.000 176.094 0.022 0.000 1.055 76 V CA 1.956 64.328 62.300 0.120 0.000 1.065 76 V CB -1.828 30.150 31.823 0.260 0.000 0.681 76 V HN 1.005 nan 8.190 nan 0.000 0.462 77 A N 0.412 123.253 122.820 0.034 0.000 1.877 77 A HA -0.127 4.193 4.320 0.000 0.000 0.216 77 A C 2.440 179.852 177.584 -0.287 0.000 1.186 77 A CA 2.198 54.097 52.037 -0.229 0.000 0.620 77 A CB -0.811 18.200 19.000 0.017 0.000 0.822 77 A HN 0.552 nan 8.150 nan 0.000 0.443 78 A N -0.317 122.405 122.820 -0.164 0.000 1.898 78 A HA 0.217 4.537 4.320 0.000 0.000 0.216 78 A C 2.513 179.987 177.584 -0.184 0.000 1.181 78 A CA 1.998 53.931 52.037 -0.173 0.000 0.620 78 A CB -1.026 17.856 19.000 -0.197 0.000 0.819 78 A HN 1.049 nan 8.150 nan 0.000 0.442 79 A N 0.446 123.165 122.820 -0.169 0.000 1.877 79 A HA -0.127 4.193 4.320 0.000 0.000 0.216 79 A C 2.539 180.058 177.584 -0.108 0.000 1.186 79 A CA 2.503 54.464 52.037 -0.126 0.000 0.620 79 A CB -1.043 17.915 19.000 -0.070 0.000 0.822 79 A HN 1.040 nan 8.150 nan 0.000 0.443 80 S N -0.575 115.024 115.700 -0.169 0.000 2.402 80 S HA -0.135 4.335 4.470 0.000 0.000 0.229 80 S C 1.852 176.336 174.600 -0.194 0.000 1.021 80 S CA 1.573 59.656 58.200 -0.195 0.000 0.974 80 S CB -0.265 62.703 63.200 -0.387 0.000 0.800 80 S HN 0.571 nan 8.310 nan 0.000 0.484 81 K N 0.197 120.465 120.400 -0.220 0.000 2.296 81 K HA 0.169 4.489 4.320 0.000 0.000 0.200 81 K C 1.760 178.328 176.600 -0.054 0.000 1.048 81 K CA 0.588 56.786 56.287 -0.148 0.000 0.966 81 K CB -0.094 32.314 32.500 -0.153 0.000 0.754 81 K HN 0.303 nan 8.250 nan 0.000 0.466 82 I N 1.143 121.694 120.570 -0.031 0.000 2.202 82 I HA -0.248 3.922 4.170 0.000 0.000 0.242 82 I C 2.184 178.401 176.117 0.167 0.000 1.091 82 I CA 0.971 62.306 61.300 0.058 0.000 1.368 82 I CB -0.797 37.203 38.000 -0.000 0.000 1.058 82 I HN 0.232 nan 8.210 nan 0.000 0.410 83 L N 0.352 121.653 121.223 0.130 0.000 2.027 83 L HA -0.157 4.183 4.340 0.000 0.000 0.206 83 L C 2.778 179.665 176.870 0.028 0.000 1.074 83 L CA 1.875 56.807 54.840 0.153 0.000 0.745 83 L CB -0.826 41.298 42.059 0.108 0.000 0.898 83 L HN 0.126 nan 8.230 nan 0.000 0.433 84 S N -0.332 115.359 115.700 -0.015 0.000 2.353 84 S HA -0.259 4.211 4.470 0.000 0.000 0.222 84 S C 1.841 176.441 174.600 -0.001 0.000 1.035 84 S CA 2.126 60.302 58.200 -0.039 0.000 1.025 84 S CB -0.548 62.608 63.200 -0.075 0.000 0.902 84 S HN 0.710 nan 8.310 nan 0.000 0.440 85 N N 0.874 119.581 118.700 0.011 0.000 2.223 85 N HA -0.051 4.689 4.740 0.000 0.000 0.185 85 N C 1.816 177.360 175.510 0.057 0.000 1.016 85 N CA 0.965 54.045 53.050 0.050 0.000 0.863 85 N CB -0.176 38.335 38.487 0.040 0.000 0.983 85 N HN 0.294 nan 8.380 nan 0.000 0.429 86 L N 1.287 122.514 121.223 0.006 0.000 2.005 86 L HA -0.078 4.262 4.340 0.000 0.000 0.207 86 L C 2.053 178.813 176.870 -0.183 0.000 1.072 86 L CA 1.548 56.301 54.840 -0.146 0.000 0.744 86 L CB -0.964 40.889 42.059 -0.342 0.000 0.895 86 L HN 0.005 nan 8.230 nan 0.000 0.433 87 V N -0.251 119.538 119.914 -0.208 0.000 2.324 87 V HA -0.362 3.758 4.120 0.000 0.000 0.250 87 V C 2.447 178.536 176.094 -0.009 0.000 1.060 87 V CA 2.206 64.400 62.300 -0.176 0.000 1.042 87 V CB -0.746 30.986 31.823 -0.151 0.000 0.650 87 V HN 0.595 nan 8.190 nan 0.000 0.450 88 Y N 0.103 120.351 120.300 -0.087 0.000 2.274 88 Y HA -0.249 4.301 4.550 0.000 0.000 0.290 88 Y C 2.650 178.508 175.900 -0.069 0.000 1.145 88 Y CA 1.574 59.637 58.100 -0.061 0.000 1.203 88 Y CB 0.070 38.498 38.460 -0.054 0.000 0.984 88 Y HN 0.244 nan 8.280 nan 0.000 0.533 89 Q N -0.781 118.961 119.800 -0.098 0.000 2.226 89 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 89 Q C 1.246 177.021 176.000 -0.376 0.000 0.975 89 Q CA 1.504 57.153 55.803 -0.257 0.000 0.866 89 Q CB -0.435 28.148 28.738 -0.259 0.000 0.915 89 Q HN 0.687 nan 8.270 nan 0.000 0.440 90 Y N 0.276 120.420 120.300 -0.259 0.000 2.466 90 Y HA 0.129 4.679 4.550 0.000 0.000 0.272 90 Y C 0.706 176.485 175.900 -0.202 0.000 1.169 90 Y CA -0.320 57.649 58.100 -0.218 0.000 1.285 90 Y CB 0.342 38.666 38.460 -0.227 0.000 1.078 90 Y HN -0.141 nan 8.280 nan 0.000 0.523 91 K N 0.614 120.922 120.400 -0.152 0.000 2.504 91 K HA 0.058 4.378 4.320 0.000 0.000 0.278 91 K C 1.174 177.705 176.600 -0.115 0.000 1.025 91 K CA 1.380 57.572 56.287 -0.159 0.000 1.093 91 K CB -0.256 32.052 32.500 -0.321 0.000 0.873 91 K HN 0.568 nan 8.250 nan 0.000 0.483 92 G N 2.415 111.181 108.800 -0.056 0.000 2.234 92 G HA2 -0.326 3.634 3.960 0.000 0.000 0.235 92 G HA3 -0.326 3.634 3.960 0.000 0.000 0.235 92 G C 0.783 175.673 174.900 -0.017 0.000 0.997 92 G CA 0.326 45.402 45.100 -0.040 0.000 0.623 92 G HN 0.756 nan 8.290 nan 0.000 0.514 93 A N 0.101 122.924 122.820 0.004 0.000 2.119 93 A HA 0.535 4.855 4.320 0.000 0.000 0.216 93 A C 2.526 180.123 177.584 0.021 0.000 1.152 93 A CA 2.275 54.331 52.037 0.031 0.000 0.708 93 A CB -0.416 18.651 19.000 0.112 0.000 0.805 93 A HN 2.502 nan 8.150 nan 0.000 0.460 94 G N -1.640 107.166 108.800 0.009 0.000 2.154 94 G HA2 -0.135 3.825 3.960 0.000 0.000 0.186 94 G HA3 -0.135 3.825 3.960 0.000 0.000 0.186 94 G C 0.019 174.913 174.900 -0.009 0.000 1.000 94 G CA -0.083 45.017 45.100 -0.001 0.000 0.664 94 G HN 0.332 nan 8.290 nan 0.000 0.513 95 L N 1.142 122.354 121.223 -0.019 0.000 2.456 95 L HA 0.505 4.845 4.340 0.000 0.000 0.272 95 L C 0.804 177.665 176.870 -0.014 0.000 1.189 95 L CA 0.420 55.240 54.840 -0.034 0.000 0.846 95 L CB 1.441 43.449 42.059 -0.084 0.000 1.111 95 L HN 0.216 nan 8.230 nan 0.000 0.475 96 S N 5.581 121.280 115.700 -0.002 0.000 2.664 96 S HA 0.678 5.149 4.470 0.000 0.000 0.262 96 S C -0.635 173.974 174.600 0.015 0.000 1.229 96 S CA -0.790 57.414 58.200 0.008 0.000 1.151 96 S CB 0.214 63.419 63.200 0.010 0.000 1.054 96 S HN 0.530 nan 8.310 nan 0.000 0.483 97 M N 2.890 122.494 119.600 0.007 0.000 2.322 97 M HA 0.637 5.117 4.480 0.000 0.000 0.285 97 M C -0.480 175.806 176.300 -0.023 0.000 1.119 97 M CA -0.890 54.413 55.300 0.004 0.000 0.953 97 M CB 1.647 34.254 32.600 0.012 0.000 1.701 97 M HN 0.499 nan 8.290 nan 0.000 0.479 98 G N 1.190 109.988 108.800 -0.003 0.000 2.605 98 G HA2 0.629 4.590 3.960 0.000 0.000 0.304 98 G HA3 0.629 4.590 3.960 0.000 0.000 0.304 98 G C -1.374 173.511 174.900 -0.026 0.000 1.333 98 G CA -0.367 44.734 45.100 0.001 0.000 0.973 98 G HN 0.784 nan 8.290 nan 0.000 0.507 99 T N 1.156 115.611 114.554 -0.164 0.000 2.896 99 T HA 0.685 5.035 4.350 0.000 0.000 0.297 99 T C -0.908 173.736 174.700 -0.094 0.000 1.108 99 T CA -0.546 61.501 62.100 -0.090 0.000 1.004 99 T CB 1.548 70.372 68.868 -0.074 0.000 1.159 99 T HN 0.321 nan 8.240 nan 0.000 0.499 100 M N 3.801 123.402 119.600 0.001 0.000 2.190 100 M HA 0.561 5.041 4.480 0.000 0.000 0.312 100 M C -1.198 175.138 176.300 0.059 0.000 0.990 100 M CA -0.591 54.739 55.300 0.049 0.000 0.927 100 M CB 1.558 34.230 32.600 0.119 0.000 1.571 100 M HN 0.350 nan 8.290 nan 0.000 0.427 101 I N 3.313 123.942 120.570 0.098 0.000 2.312 101 I HA 0.348 4.518 4.170 0.000 0.000 0.290 101 I C -0.770 175.449 176.117 0.170 0.000 1.008 101 I CA -0.779 60.589 61.300 0.113 0.000 1.226 101 I CB 0.538 38.601 38.000 0.105 0.000 1.371 101 I HN 0.648 nan 8.210 nan 0.000 0.468 102 C N 5.002 124.383 119.300 0.136 0.000 2.379 102 C HA 0.952 5.412 4.460 0.000 0.000 0.323 102 C C 0.702 175.806 174.990 0.189 0.000 1.262 102 C CA -0.537 58.578 59.018 0.161 0.000 1.581 102 C CB 0.756 28.574 27.740 0.130 0.000 2.221 102 C HN 0.985 nan 8.230 nan 0.000 0.497 103 G N 0.858 109.788 108.800 0.217 0.000 2.682 103 G HA2 0.637 4.597 3.960 0.000 0.000 0.290 103 G HA3 0.637 4.597 3.960 0.000 0.000 0.290 103 G C -2.321 172.755 174.900 0.293 0.000 1.425 103 G CA -0.221 45.035 45.100 0.260 0.000 0.807 103 G HN 0.514 nan 8.290 nan 0.000 0.482 104 Y N 1.254 121.653 120.300 0.164 0.000 2.400 104 Y HA 0.479 5.029 4.550 0.000 0.000 0.335 104 Y C 0.893 176.850 175.900 0.094 0.000 1.066 104 Y CA -0.634 57.544 58.100 0.130 0.000 1.285 104 Y CB 1.225 39.759 38.460 0.124 0.000 1.103 104 Y HN 0.815 nan 8.280 nan 0.000 0.490 105 T N -0.692 114.091 114.554 0.382 0.000 3.587 105 T HA 0.159 4.509 4.350 0.000 0.000 0.221 105 T C 0.901 175.733 174.700 0.221 0.000 0.921 105 T CA 1.019 63.239 62.100 0.200 0.000 1.426 105 T CB -0.001 68.928 68.868 0.103 0.000 1.340 105 T HN 0.478 nan 8.240 nan 0.000 0.423 106 E N 1.070 121.330 120.200 0.101 0.000 4.361 106 E HA -0.273 4.077 4.350 0.000 0.000 0.215 106 E C 1.113 177.760 176.600 0.078 0.000 0.799 106 E CA 1.436 57.891 56.400 0.092 0.000 1.186 106 E CB -1.998 27.767 29.700 0.108 0.000 1.631 106 E HN 1.211 nan 8.360 nan 0.000 0.381 107 G N 0.099 108.970 108.800 0.119 0.000 2.568 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.222 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.222 107 G C -2.695 172.019 174.900 -0.311 0.000 1.321 107 G CA -0.420 44.675 45.100 -0.009 0.000 0.893 107 G HN 0.099 nan 8.290 nan 0.000 0.569 108 P HA 0.441 nan 4.420 nan 0.000 0.271 108 P C -0.326 176.927 177.300 -0.077 0.000 1.226 108 P CA 0.497 63.327 63.100 -0.450 0.000 0.765 108 P CB 1.144 32.620 31.700 -0.374 0.000 0.835 109 T N 4.364 118.930 114.554 0.019 0.000 2.886 109 T HA 0.618 4.968 4.350 0.000 0.000 0.292 109 T C -0.267 174.494 174.700 0.101 0.000 1.012 109 T CA -0.346 61.787 62.100 0.055 0.000 0.982 109 T CB 0.806 69.737 68.868 0.105 0.000 1.018 109 T HN 0.150 nan 8.240 nan 0.000 0.451 110 I N 2.753 123.353 120.570 0.051 0.000 2.466 110 I HA 0.448 4.618 4.170 0.000 0.000 0.289 110 I C -1.409 174.746 176.117 0.064 0.000 1.026 110 I CA -0.943 60.447 61.300 0.150 0.000 1.078 110 I CB 1.767 39.925 38.000 0.263 0.000 1.249 110 I HN 0.579 nan 8.210 nan 0.000 0.429 111 Y N 5.041 125.445 120.300 0.173 0.000 2.364 111 Y HA 0.355 4.905 4.550 0.000 0.000 0.340 111 Y C -0.483 175.394 175.900 -0.038 0.000 0.975 111 Y CA -0.639 57.520 58.100 0.099 0.000 1.089 111 Y CB 1.847 40.336 38.460 0.049 0.000 1.192 111 Y HN 0.432 nan 8.280 nan 0.000 0.454 112 Y N 3.543 123.698 120.300 -0.241 0.000 2.327 112 Y HA 0.659 5.209 4.550 0.000 0.000 0.336 112 Y C -1.336 174.467 175.900 -0.161 0.000 1.035 112 Y CA -0.895 56.923 58.100 -0.469 0.000 1.165 112 Y CB 0.774 38.553 38.460 -1.134 0.000 1.181 112 Y HN 0.345 nan 8.280 nan 0.000 0.494 113 V N 7.211 126.679 119.914 -0.743 0.000 2.569 113 V HA 0.323 4.443 4.120 0.000 0.000 0.301 113 V C -1.100 174.588 176.094 -0.676 0.000 1.044 113 V CA -0.731 61.241 62.300 -0.548 0.000 0.874 113 V CB 1.680 33.368 31.823 -0.226 0.000 1.002 113 V HN 0.887 nan 8.190 nan 0.000 0.424 114 D N 2.307 122.381 120.400 -0.542 0.000 2.497 114 D HA 0.360 5.000 4.640 0.000 0.000 0.243 114 D C 0.974 177.199 176.300 -0.126 0.000 1.039 114 D CA -0.134 53.678 54.000 -0.313 0.000 1.052 114 D CB 1.560 42.240 40.800 -0.201 0.000 1.344 114 D HN 0.345 nan 8.370 nan 0.000 0.553 115 S N -1.013 114.648 115.700 -0.065 0.000 2.547 115 S HA -0.103 4.367 4.470 0.000 0.000 0.235 115 S C 0.684 175.286 174.600 0.003 0.000 0.980 115 S CA 0.425 58.603 58.200 -0.036 0.000 0.941 115 S CB -0.329 62.854 63.200 -0.028 0.000 0.763 115 S HN 0.439 nan 8.310 nan 0.000 0.532 116 D N 1.451 121.866 120.400 0.026 0.000 2.347 116 D HA 0.217 4.857 4.640 0.000 0.000 0.213 116 D C 1.571 177.938 176.300 0.112 0.000 0.985 116 D CA 1.001 55.039 54.000 0.063 0.000 0.879 116 D CB -0.089 40.757 40.800 0.076 0.000 0.919 116 D HN 0.598 nan 8.370 nan 0.000 0.526 117 G N -0.027 108.825 108.800 0.086 0.000 2.163 117 G HA2 -0.232 3.728 3.960 0.000 0.000 0.213 117 G HA3 -0.232 3.728 3.960 0.000 0.000 0.213 117 G C 0.440 175.358 174.900 0.029 0.000 0.991 117 G CA 0.141 45.314 45.100 0.122 0.000 0.653 117 G HN 0.265 nan 8.290 nan 0.000 0.518 118 T N 0.698 115.270 114.554 0.028 0.000 2.851 118 T HA 0.507 4.857 4.350 0.000 0.000 0.298 118 T C 0.368 175.070 174.700 0.003 0.000 0.977 118 T CA 0.341 62.473 62.100 0.053 0.000 1.126 118 T CB 1.375 70.341 68.868 0.164 0.000 0.916 118 T HN 0.539 nan 8.240 nan 0.000 0.529 119 R N 3.556 124.088 120.500 0.052 0.000 2.473 119 R HA 0.537 4.877 4.340 0.000 0.000 0.303 119 R C -1.651 174.768 176.300 0.198 0.000 1.002 119 R CA -0.551 55.594 56.100 0.075 0.000 0.884 119 R CB 0.507 30.816 30.300 0.015 0.000 1.173 119 R HN 0.563 nan 8.270 nan 0.000 0.464 120 L N 3.895 125.278 121.223 0.267 0.000 2.385 120 L HA 0.514 4.854 4.340 0.000 0.000 0.273 120 L C -0.492 176.550 176.870 0.287 0.000 0.990 120 L CA -0.940 54.071 54.840 0.286 0.000 0.821 120 L CB 2.235 44.467 42.059 0.289 0.000 1.279 120 L HN 0.505 nan 8.230 nan 0.000 0.412 121 K N 1.618 122.117 120.400 0.164 0.000 2.172 121 K HA 0.753 5.073 4.320 0.000 0.000 0.276 121 K C -0.249 176.429 176.600 0.130 0.000 1.013 121 K CA -0.216 55.965 56.287 -0.176 0.000 0.913 121 K CB 1.546 33.799 32.500 -0.412 0.000 1.055 121 K HN 0.790 nan 8.250 nan 0.000 0.461 122 G N 1.879 110.790 108.800 0.185 0.000 2.600 122 G HA2 0.134 4.094 3.960 0.000 0.000 0.293 122 G HA3 0.134 4.094 3.960 0.000 0.000 0.293 122 G C -0.784 174.030 174.900 -0.142 0.000 1.408 122 G CA -0.536 44.528 45.100 -0.060 0.000 0.782 122 G HN 0.594 nan 8.290 nan 0.000 0.482 123 D N -0.906 119.336 120.400 -0.264 0.000 2.324 123 D HA 0.185 4.825 4.640 0.000 0.000 0.212 123 D C 0.710 176.898 176.300 -0.187 0.000 0.984 123 D CA 1.020 54.946 54.000 -0.123 0.000 0.885 123 D CB 0.896 41.646 40.800 -0.084 0.000 0.996 123 D HN 0.257 nan 8.370 nan 0.000 0.505 124 I N 0.105 120.410 120.570 -0.441 0.000 2.569 124 I HA 0.345 4.515 4.170 0.000 0.000 0.290 124 I C -1.285 174.556 176.117 -0.461 0.000 1.088 124 I CA -0.669 60.450 61.300 -0.301 0.000 1.047 124 I CB 2.235 40.076 38.000 -0.265 0.000 1.237 124 I HN -0.304 nan 8.210 nan 0.000 0.421 125 F N 3.988 124.003 119.950 0.108 0.000 2.608 125 F HA 0.538 5.065 4.527 0.000 0.000 0.309 125 F C -0.601 175.150 175.800 -0.082 0.000 1.103 125 F CA -0.616 57.438 58.000 0.089 0.000 0.954 125 F CB 2.089 41.157 39.000 0.113 0.000 1.267 125 F HN 0.314 nan 8.300 nan 0.000 0.444 126 C N 2.647 121.921 119.300 -0.044 0.000 2.482 126 C HA 0.858 5.318 4.460 0.000 0.000 0.317 126 C C -0.759 174.217 174.990 -0.022 0.000 1.197 126 C CA -0.955 57.900 59.018 -0.272 0.000 1.432 126 C CB 1.407 28.582 27.740 -0.941 0.000 2.062 126 C HN 0.554 nan 8.230 nan 0.000 0.471 127 V N 2.685 122.629 119.914 0.051 0.000 2.709 127 V HA 1.015 5.135 4.120 0.000 0.000 0.308 127 V C 0.275 176.428 176.094 0.098 0.000 1.062 127 V CA 0.418 62.789 62.300 0.119 0.000 0.901 127 V CB 1.391 33.328 31.823 0.190 0.000 1.003 127 V HN 1.474 nan 8.190 nan 0.000 0.425 128 G N 2.766 111.633 108.800 0.112 0.000 2.357 128 G HA2 0.123 4.083 3.960 0.000 0.000 0.643 128 G HA3 0.123 4.083 3.960 0.000 0.000 0.643 128 G C 0.425 175.402 174.900 0.129 0.000 1.358 128 G CA -0.014 45.154 45.100 0.113 0.000 0.986 128 G HN 1.348 nan 8.290 nan 0.000 0.620 129 S N -1.160 114.634 115.700 0.157 0.000 2.493 129 S HA 0.121 4.591 4.470 0.000 0.000 0.243 129 S C 2.019 176.742 174.600 0.204 0.000 0.991 129 S CA 1.975 60.287 58.200 0.187 0.000 0.957 129 S CB 0.086 63.453 63.200 0.278 0.000 0.756 129 S HN 2.042 nan 8.310 nan 0.000 0.521 130 G N 1.282 110.205 108.800 0.204 0.000 3.159 130 G HA2 0.148 4.108 3.960 0.000 0.000 0.232 130 G HA3 0.148 4.108 3.960 0.000 0.000 0.232 130 G C 1.274 176.320 174.900 0.244 0.000 1.116 130 G CA 0.180 45.468 45.100 0.312 0.000 0.767 130 G HN 0.690 nan 8.290 nan 0.000 0.547 131 Q N 1.158 121.029 119.800 0.119 0.000 2.096 131 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 131 Q C 2.254 178.285 176.000 0.052 0.000 0.993 131 Q CA 2.453 58.274 55.803 0.030 0.000 0.862 131 Q CB -1.438 27.340 28.738 0.067 0.000 0.915 131 Q HN 0.354 nan 8.270 nan 0.000 0.416 132 T N -1.661 112.899 114.554 0.011 0.000 2.803 132 T HA -0.155 4.195 4.350 0.000 0.000 0.269 132 T C 1.447 176.050 174.700 -0.162 0.000 1.052 132 T CA 1.283 63.334 62.100 -0.082 0.000 1.136 132 T CB -0.502 68.163 68.868 -0.339 0.000 0.864 132 T HN 0.317 nan 8.240 nan 0.000 0.467 133 F N 2.435 122.435 119.950 0.082 0.000 2.113 133 F HA 0.282 4.809 4.527 0.000 0.000 0.297 133 F C 3.045 178.878 175.800 0.055 0.000 1.103 133 F CA 0.547 58.587 58.000 0.066 0.000 1.248 133 F CB -1.218 37.816 39.000 0.056 0.000 0.999 133 F HN 0.259 nan 8.300 nan 0.000 0.475 134 A N -0.951 121.977 122.820 0.180 0.000 1.933 134 A HA -0.222 4.098 4.320 0.000 0.000 0.218 134 A C 2.091 179.688 177.584 0.021 0.000 1.175 134 A CA 1.393 53.464 52.037 0.056 0.000 0.628 134 A CB -1.490 17.487 19.000 -0.037 0.000 0.814 134 A HN 0.488 nan 8.150 nan 0.000 0.444 135 Y N -0.087 120.229 120.300 0.025 0.000 2.207 135 Y HA -0.179 4.371 4.550 0.000 0.000 0.287 135 Y C 2.767 178.651 175.900 -0.026 0.000 1.156 135 Y CA 0.680 58.769 58.100 -0.019 0.000 1.182 135 Y CB -0.378 38.055 38.460 -0.044 0.000 0.979 135 Y HN 0.412 nan 8.280 nan 0.000 0.521 136 G N -0.663 108.229 108.800 0.152 0.000 2.421 136 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 136 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 136 G C 1.692 176.629 174.900 0.061 0.000 1.171 136 G CA 1.344 46.494 45.100 0.083 0.000 0.775 136 G HN 0.260 nan 8.290 nan 0.000 0.543 137 V N 0.397 120.349 119.914 0.064 0.000 2.358 137 V HA -0.089 4.031 4.120 0.000 0.000 0.246 137 V C 2.800 178.898 176.094 0.007 0.000 1.047 137 V CA 1.225 63.543 62.300 0.029 0.000 1.035 137 V CB -0.400 31.440 31.823 0.029 0.000 0.658 137 V HN 0.227 nan 8.190 nan 0.000 0.452 138 L N 0.048 121.276 121.223 0.007 0.000 2.027 138 L HA -0.134 4.206 4.340 0.000 0.000 0.206 138 L C 2.225 179.088 176.870 -0.011 0.000 1.074 138 L CA 1.906 56.721 54.840 -0.042 0.000 0.745 138 L CB -1.073 40.953 42.059 -0.055 0.000 0.898 138 L HN 0.322 nan 8.230 nan 0.000 0.433 139 D N -1.052 119.367 120.400 0.032 0.000 2.182 139 D HA -0.138 4.502 4.640 0.000 0.000 0.201 139 D C 2.131 178.448 176.300 0.027 0.000 0.986 139 D CA 1.593 55.606 54.000 0.022 0.000 0.847 139 D CB 0.027 40.835 40.800 0.013 0.000 0.942 139 D HN 0.458 nan 8.370 nan 0.000 0.467 140 S N -0.895 114.815 115.700 0.017 0.000 2.575 140 S HA 0.081 4.551 4.470 0.000 0.000 0.215 140 S C 1.098 175.699 174.600 0.001 0.000 0.966 140 S CA -0.094 58.112 58.200 0.009 0.000 0.911 140 S CB 0.158 63.359 63.200 0.002 0.000 0.780 140 S HN 0.047 nan 8.310 nan 0.000 0.514 141 N N -0.459 118.239 118.700 -0.003 0.000 2.143 141 N HA 0.246 4.986 4.740 0.000 0.000 0.222 141 N C -0.661 174.812 175.510 -0.063 0.000 1.264 141 N CA -0.417 52.615 53.050 -0.030 0.000 0.897 141 N CB 0.325 38.792 38.487 -0.033 0.000 1.092 141 N HN 0.499 nan 8.380 nan 0.000 0.516 142 Y N 1.828 122.030 120.300 -0.164 0.000 2.442 142 Y HA 0.375 4.925 4.550 0.000 0.000 0.330 142 Y C -0.648 175.195 175.900 -0.096 0.000 1.129 142 Y CA 0.088 58.055 58.100 -0.221 0.000 1.365 142 Y CB 0.416 38.711 38.460 -0.276 0.000 1.233 142 Y HN -0.256 nan 8.280 nan 0.000 0.529 143 K N 6.601 126.423 120.400 -0.963 0.000 2.535 143 K HA 0.056 4.376 4.320 0.000 0.000 0.251 143 K C -0.278 175.890 176.600 -0.720 0.000 0.942 143 K CA -0.680 55.241 56.287 -0.609 0.000 0.798 143 K CB 0.559 32.912 32.500 -0.246 0.000 1.267 143 K HN 0.843 nan 8.250 nan 0.000 0.434 144 W N 3.957 124.961 121.300 -0.493 0.000 2.364 144 W HA -0.137 4.523 4.660 0.000 0.000 0.281 144 W C -0.476 176.041 176.519 -0.004 0.000 1.219 144 W CA 1.584 58.841 57.345 -0.147 0.000 1.220 144 W CB 0.458 29.933 29.460 0.026 0.000 1.127 144 W HN 0.580 nan 8.180 nan 0.000 0.556 145 D N 1.762 122.163 120.400 0.002 0.000 2.352 145 D HA 0.022 4.662 4.640 0.000 0.000 0.236 145 D C 0.220 176.504 176.300 -0.027 0.000 1.148 145 D CA 0.155 54.152 54.000 -0.004 0.000 0.844 145 D CB 0.051 40.901 40.800 0.082 0.000 0.933 145 D HN -0.004 nan 8.370 nan 0.000 0.507 146 L N 1.378 122.576 121.223 -0.041 0.000 2.461 146 L HA 0.003 4.343 4.340 0.000 0.000 0.272 146 L C 1.135 178.086 176.870 0.134 0.000 1.197 146 L CA -0.012 54.827 54.840 -0.002 0.000 0.836 146 L CB 0.908 42.906 42.059 -0.103 0.000 1.105 146 L HN -0.062 nan 8.230 nan 0.000 0.477 147 S N 1.532 117.277 115.700 0.074 0.000 2.601 147 S HA 0.241 4.711 4.470 0.000 0.000 0.271 147 S C 1.240 175.934 174.600 0.156 0.000 1.305 147 S CA -0.778 57.484 58.200 0.102 0.000 1.022 147 S CB 1.123 64.342 63.200 0.032 0.000 0.940 147 S HN 0.345 nan 8.310 nan 0.000 0.525 148 V N 1.882 121.906 119.914 0.184 0.000 2.453 148 V HA -0.191 3.929 4.120 0.000 0.000 0.252 148 V C 2.715 178.752 176.094 -0.095 0.000 1.068 148 V CA 2.433 64.781 62.300 0.081 0.000 1.070 148 V CB -1.182 30.615 31.823 -0.044 0.000 0.664 148 V HN 1.047 nan 8.190 nan 0.000 0.461 149 E N -0.117 120.055 120.200 -0.048 0.000 2.046 149 E HA -0.231 4.119 4.350 0.000 0.000 0.190 149 E C 1.882 178.453 176.600 -0.048 0.000 0.982 149 E CA 1.487 57.850 56.400 -0.062 0.000 0.800 149 E CB -0.034 29.646 29.700 -0.033 0.000 0.756 149 E HN 0.596 nan 8.360 nan 0.000 0.449 150 D N 0.295 120.675 120.400 -0.034 0.000 2.117 150 D HA -0.102 4.538 4.640 0.000 0.000 0.198 150 D C 1.806 178.101 176.300 -0.009 0.000 0.982 150 D CA 1.337 55.331 54.000 -0.011 0.000 0.828 150 D CB -0.385 40.397 40.800 -0.031 0.000 0.967 150 D HN 0.271 nan 8.370 nan 0.000 0.464 151 A N 0.682 123.432 122.820 -0.117 0.000 1.883 151 A HA -0.168 4.152 4.320 0.000 0.000 0.217 151 A C 2.359 179.893 177.584 -0.084 0.000 1.186 151 A CA 1.097 53.026 52.037 -0.178 0.000 0.624 151 A CB -0.904 17.579 19.000 -0.862 0.000 0.822 151 A HN 0.229 nan 8.150 nan 0.000 0.444 152 L N -2.344 118.772 121.223 -0.178 0.000 2.042 152 L HA -0.218 4.122 4.340 0.000 0.000 0.210 152 L C 2.601 179.426 176.870 -0.075 0.000 1.076 152 L CA 1.965 56.700 54.840 -0.174 0.000 0.749 152 L CB -0.563 41.333 42.059 -0.273 0.000 0.893 152 L HN 0.635 nan 8.230 nan 0.000 0.432 153 Y N 0.087 120.313 120.300 -0.123 0.000 2.200 153 Y HA -0.288 4.262 4.550 0.000 0.000 0.290 153 Y C 2.390 178.258 175.900 -0.053 0.000 1.137 153 Y CA 1.454 59.495 58.100 -0.099 0.000 1.163 153 Y CB -0.048 38.357 38.460 -0.091 0.000 0.988 153 Y HN 0.044 nan 8.280 nan 0.000 0.518 154 L N 0.563 121.801 121.223 0.024 0.000 2.013 154 L HA -0.114 4.226 4.340 0.000 0.000 0.212 154 L C 2.421 179.272 176.870 -0.031 0.000 1.073 154 L CA 2.443 57.269 54.840 -0.022 0.000 0.753 154 L CB -1.403 40.655 42.059 -0.003 0.000 0.890 154 L HN 0.330 nan 8.230 nan 0.000 0.432 155 G N -0.960 107.896 108.800 0.094 0.000 2.418 155 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 155 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 155 G C 1.727 176.606 174.900 -0.036 0.000 1.158 155 G CA 0.838 46.008 45.100 0.116 0.000 0.771 155 G HN 0.438 nan 8.290 nan 0.000 0.545 156 K N 0.257 120.566 120.400 -0.151 0.000 2.097 156 K HA -0.100 4.220 4.320 0.000 0.000 0.205 156 K C 2.581 179.031 176.600 -0.249 0.000 1.050 156 K CA 1.150 57.309 56.287 -0.213 0.000 0.938 156 K CB -0.072 32.225 32.500 -0.339 0.000 0.718 156 K HN 0.171 nan 8.250 nan 0.000 0.442 157 R N 0.654 120.923 120.500 -0.385 0.000 2.090 157 R HA 0.033 4.373 4.340 0.000 0.000 0.228 157 R C 2.046 178.288 176.300 -0.097 0.000 1.110 157 R CA 1.860 57.769 56.100 -0.318 0.000 0.973 157 R CB -0.571 29.455 30.300 -0.458 0.000 0.869 157 R HN 0.051 nan 8.270 nan 0.000 0.440 158 S N 0.408 116.069 115.700 -0.064 0.000 2.382 158 S HA -0.041 4.429 4.470 0.000 0.000 0.228 158 S C 1.733 176.356 174.600 0.039 0.000 1.027 158 S CA 1.154 59.360 58.200 0.009 0.000 0.991 158 S CB -0.183 63.026 63.200 0.015 0.000 0.823 158 S HN 0.226 nan 8.310 nan 0.000 0.469 159 I N 1.099 121.679 120.570 0.017 0.000 2.252 159 I HA -0.079 4.091 4.170 0.000 0.000 0.245 159 I C 2.241 178.381 176.117 0.039 0.000 1.102 159 I CA 0.855 62.175 61.300 0.033 0.000 1.385 159 I CB -1.076 36.939 38.000 0.025 0.000 1.064 159 I HN 0.288 nan 8.210 nan 0.000 0.414 160 L N 1.684 122.923 121.223 0.026 0.000 2.042 160 L HA -0.151 4.189 4.340 0.000 0.000 0.210 160 L C 2.622 179.576 176.870 0.140 0.000 1.076 160 L CA 2.193 57.065 54.840 0.054 0.000 0.749 160 L CB -0.875 41.210 42.059 0.043 0.000 0.893 160 L HN 0.185 nan 8.230 nan 0.000 0.432 161 A N -0.467 122.468 122.820 0.193 0.000 1.883 161 A HA -0.175 4.145 4.320 0.000 0.000 0.217 161 A C 2.457 180.121 177.584 0.134 0.000 1.186 161 A CA 2.236 54.433 52.037 0.268 0.000 0.624 161 A CB -1.274 17.854 19.000 0.214 0.000 0.822 161 A HN 0.597 nan 8.150 nan 0.000 0.444 162 A N -0.364 122.517 122.820 0.102 0.000 1.898 162 A HA 0.215 4.535 4.320 0.000 0.000 0.216 162 A C 2.506 180.028 177.584 -0.103 0.000 1.181 162 A CA 1.975 54.024 52.037 0.020 0.000 0.620 162 A CB -1.052 18.041 19.000 0.154 0.000 0.819 162 A HN 1.144 nan 8.150 nan 0.000 0.442 163 A N -0.938 121.862 122.820 -0.034 0.000 1.978 163 A HA -0.205 4.115 4.320 0.000 0.000 0.220 163 A C 2.008 179.511 177.584 -0.135 0.000 1.170 163 A CA 2.258 54.252 52.037 -0.071 0.000 0.636 163 A CB -0.774 18.199 19.000 -0.045 0.000 0.810 163 A HN 0.777 nan 8.150 nan 0.000 0.448 164 H N -0.732 118.193 119.070 -0.241 0.000 2.307 164 H HA 0.063 4.619 4.556 0.000 0.000 0.303 164 H C 2.208 177.325 175.328 -0.351 0.000 1.073 164 H CA 1.716 57.567 56.048 -0.328 0.000 1.338 164 H CB 0.014 29.633 29.762 -0.238 0.000 1.389 164 H HN 0.226 nan 8.280 nan 0.000 0.503 165 R N 0.347 120.498 120.500 -0.582 0.000 2.127 165 R HA 0.021 4.361 4.340 0.000 0.000 0.217 165 R C -0.013 175.862 176.300 -0.707 0.000 1.074 165 R CA 0.618 56.226 56.100 -0.821 0.000 0.991 165 R CB -0.497 29.022 30.300 -1.302 0.000 0.895 165 R HN 0.382 nan 8.270 nan 0.000 0.450 166 D N 0.312 120.342 120.400 -0.616 0.000 2.316 166 D HA 0.200 4.840 4.640 0.000 0.000 0.245 166 D C 0.744 176.877 176.300 -0.278 0.000 1.171 166 D CA -0.044 53.761 54.000 -0.324 0.000 0.856 166 D CB 1.541 42.281 40.800 -0.100 0.000 1.090 166 D HN 0.066 nan 8.370 nan 0.000 0.476 167 A N 3.937 126.545 122.820 -0.355 0.000 2.019 167 A HA -0.189 4.131 4.320 0.000 0.000 0.219 167 A C 1.029 178.535 177.584 -0.131 0.000 1.164 167 A CA 1.093 52.946 52.037 -0.307 0.000 0.644 167 A CB -0.576 18.189 19.000 -0.392 0.000 0.805 167 A HN 0.671 nan 8.150 nan 0.000 0.449 168 Y N 0.021 120.299 120.300 -0.036 0.000 2.466 168 Y HA 0.327 4.877 4.550 0.000 0.000 0.272 168 Y C 0.712 176.594 175.900 -0.029 0.000 1.169 168 Y CA -0.849 57.236 58.100 -0.025 0.000 1.285 168 Y CB -0.493 37.971 38.460 0.006 0.000 1.078 168 Y HN 0.079 nan 8.280 nan 0.000 0.523 169 S N -0.729 115.008 115.700 0.062 0.000 2.532 169 S HA 0.830 5.300 4.470 0.000 0.000 0.301 169 S C 0.415 174.999 174.600 -0.027 0.000 1.083 169 S CA -0.138 58.078 58.200 0.026 0.000 1.025 169 S CB 2.120 65.335 63.200 0.024 0.000 1.056 169 S HN 0.521 nan 8.310 nan 0.000 0.494 170 G N 0.228 109.016 108.800 -0.021 0.000 2.356 170 G HA2 0.486 4.447 3.960 0.000 0.000 0.266 170 G HA3 0.486 4.447 3.960 0.000 0.000 0.266 170 G C 0.280 175.161 174.900 -0.031 0.000 1.312 170 G CA 0.273 45.346 45.100 -0.045 0.000 0.922 170 G HN 1.715 nan 8.290 nan 0.000 0.480 171 G N -0.784 107.990 108.800 -0.045 0.000 4.951 171 G HA2 0.264 4.224 3.960 0.000 0.000 0.295 171 G HA3 0.264 4.224 3.960 0.000 0.000 0.295 171 G C 0.943 175.837 174.900 -0.009 0.000 1.540 171 G CA 2.043 47.124 45.100 -0.032 0.000 1.044 171 G HN 2.807 nan 8.290 nan 0.000 0.731 172 S N -1.514 114.193 115.700 0.012 0.000 2.671 172 S HA 0.764 5.234 4.470 0.000 0.000 0.277 172 S C -1.049 173.590 174.600 0.064 0.000 1.165 172 S CA 0.014 58.238 58.200 0.039 0.000 0.822 172 S CB 2.296 65.518 63.200 0.037 0.000 1.150 172 S HN 1.510 nan 8.310 nan 0.000 0.479 173 V N 1.472 121.452 119.914 0.109 0.000 2.555 173 V HA 0.538 4.658 4.120 0.000 0.000 0.302 173 V C -0.635 175.576 176.094 0.195 0.000 1.038 173 V CA -0.728 61.655 62.300 0.138 0.000 0.887 173 V CB 1.280 33.179 31.823 0.127 0.000 0.991 173 V HN 0.939 nan 8.190 nan 0.000 0.434 174 N N 3.668 122.483 118.700 0.193 0.000 2.372 174 N HA 0.678 5.418 4.740 0.000 0.000 0.285 174 N C -1.231 174.443 175.510 0.273 0.000 1.008 174 N CA -0.528 52.675 53.050 0.255 0.000 0.880 174 N CB 1.774 40.446 38.487 0.307 0.000 1.239 174 N HN 0.547 nan 8.380 nan 0.000 0.484 175 L N 2.656 123.990 121.223 0.185 0.000 2.331 175 L HA 0.574 4.914 4.340 0.000 0.000 0.275 175 L C -1.219 175.710 176.870 0.099 0.000 1.022 175 L CA -0.734 54.204 54.840 0.163 0.000 0.812 175 L CB 0.975 43.105 42.059 0.119 0.000 1.257 175 L HN 0.519 nan 8.230 nan 0.000 0.435 176 Y N 0.305 120.739 120.300 0.224 0.000 2.544 176 Y HA 0.356 4.906 4.550 0.000 0.000 0.342 176 Y C -0.622 175.484 175.900 0.344 0.000 1.062 176 Y CA -0.723 57.564 58.100 0.312 0.000 1.023 176 Y CB 1.880 40.449 38.460 0.182 0.000 1.308 176 Y HN 0.460 nan 8.280 nan 0.000 0.457 177 H N 2.278 121.651 119.070 0.506 0.000 2.547 177 H HA 0.713 5.269 4.556 0.000 0.000 0.342 177 H C -1.822 173.763 175.328 0.429 0.000 1.048 177 H CA -0.896 55.386 56.048 0.390 0.000 1.204 177 H CB 1.392 31.388 29.762 0.390 0.000 1.493 177 H HN 0.499 nan 8.280 nan 0.000 0.511 178 V N 5.563 125.666 119.914 0.315 0.000 2.347 178 V HA 0.212 4.332 4.120 0.000 0.000 0.280 178 V C 0.501 176.659 176.094 0.106 0.000 1.021 178 V CA -0.474 61.969 62.300 0.240 0.000 0.847 178 V CB 1.171 33.192 31.823 0.330 0.000 0.990 178 V HN 0.894 nan 8.190 nan 0.000 0.444 179 T N 0.093 114.633 114.554 -0.023 0.000 2.940 179 T HA 0.403 4.753 4.350 0.000 0.000 0.288 179 T C 0.859 175.408 174.700 -0.252 0.000 1.045 179 T CA -0.463 61.556 62.100 -0.136 0.000 1.018 179 T CB 1.957 70.672 68.868 -0.255 0.000 1.151 179 T HN 0.641 nan 8.240 nan 0.000 0.529 180 E N 0.143 119.799 120.200 -0.906 0.000 2.267 180 E HA -0.130 4.221 4.350 0.000 0.000 0.197 180 E C -0.094 176.430 176.600 -0.126 0.000 0.998 180 E CA 0.961 56.926 56.400 -0.725 0.000 0.830 180 E CB 0.080 29.235 29.700 -0.908 0.000 0.751 180 E HN 0.610 nan 8.360 nan 0.000 0.491 184 W N -0.114 121.166 121.300 -0.033 0.000 2.359 184 W HA 0.775 5.435 4.660 0.000 0.000 0.344 184 W C -0.886 175.689 176.519 0.094 0.000 1.170 184 W CA -1.127 56.268 57.345 0.084 0.000 1.296 184 W CB 0.656 30.226 29.460 0.184 0.000 1.197 184 W HN 0.280 nan 8.180 nan 0.000 0.618 185 I N 3.026 123.938 120.570 0.571 0.000 2.447 185 I HA 0.109 4.279 4.170 0.000 0.000 0.287 185 I C -0.849 175.523 176.117 0.424 0.000 1.023 185 I CA -1.178 60.350 61.300 0.380 0.000 1.083 185 I CB 1.021 39.128 38.000 0.178 0.000 1.245 185 I HN 0.421 nan 8.210 nan 0.000 0.434 186 Y N 6.055 126.455 120.300 0.167 0.000 2.425 186 Y HA 0.134 4.684 4.550 0.000 0.000 0.331 186 Y C 0.621 176.336 175.900 -0.309 0.000 1.157 186 Y CA 0.407 58.344 58.100 -0.272 0.000 1.372 186 Y CB 0.364 38.695 38.460 -0.215 0.000 1.253 186 Y HN 0.411 nan 8.280 nan 0.000 0.536 187 H N 4.673 123.389 119.070 -0.590 0.000 2.492 187 H HA 0.311 4.867 4.556 0.000 0.000 0.264 187 H C 0.741 175.709 175.328 -0.600 0.000 1.150 187 H CA 0.429 56.226 56.048 -0.417 0.000 0.962 187 H CB 0.009 29.703 29.762 -0.113 0.000 1.766 187 H HN 0.960 nan 8.280 nan 0.000 0.589 188 G N 1.570 109.543 108.800 -1.378 0.000 2.795 188 G HA2 -0.245 3.715 3.960 0.000 0.000 0.664 188 G HA3 -0.245 3.715 3.960 0.000 0.000 0.664 188 G C -0.621 173.834 174.900 -0.742 0.000 1.381 188 G CA -0.606 43.861 45.100 -1.055 0.000 0.853 188 G HN 0.434 nan 8.290 nan 0.000 0.545 189 N N 0.465 118.834 118.700 -0.551 0.000 2.407 189 N HA 0.388 5.128 4.740 0.000 0.000 0.277 189 N C -0.906 174.312 175.510 -0.486 0.000 0.995 189 N CA -0.515 52.362 53.050 -0.289 0.000 0.903 189 N CB 0.611 39.080 38.487 -0.032 0.000 1.218 189 N HN 0.599 nan 8.380 nan 0.000 0.487 190 H N 1.868 120.940 119.070 0.003 0.000 2.718 190 H HA 0.088 4.644 4.556 0.000 0.000 0.295 190 H C -0.505 174.829 175.328 0.009 0.000 1.051 190 H CA -0.592 55.458 56.048 0.003 0.000 1.260 190 H CB 1.180 30.938 29.762 -0.006 0.000 1.403 190 H HN 0.593 nan 8.280 nan 0.000 0.488 191 D N 3.204 123.653 120.400 0.082 0.000 2.531 191 D HA -0.073 4.567 4.640 0.000 0.000 0.239 191 D C 1.089 177.424 176.300 0.059 0.000 1.144 191 D CA 0.105 54.138 54.000 0.055 0.000 0.869 191 D CB 1.381 42.208 40.800 0.044 0.000 1.160 191 D HN 0.209 nan 8.370 nan 0.000 0.484 192 V N 4.838 124.767 119.914 0.025 0.000 2.515 192 V HA -0.155 3.965 4.120 0.000 0.000 0.250 192 V C 2.409 178.484 176.094 -0.032 0.000 1.058 192 V CA 1.958 64.254 62.300 -0.006 0.000 1.064 192 V CB -0.578 31.219 31.823 -0.043 0.000 0.675 192 V HN 0.784 nan 8.190 nan 0.000 0.461 193 G N 0.135 108.919 108.800 -0.026 0.000 2.511 193 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 193 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 193 G C 1.439 176.376 174.900 0.063 0.000 1.218 193 G CA 1.070 46.156 45.100 -0.023 0.000 0.788 193 G HN 0.568 nan 8.290 nan 0.000 0.560 194 E N -0.165 120.108 120.200 0.122 0.000 2.072 194 E HA -0.067 4.283 4.350 0.000 0.000 0.191 194 E C 2.391 179.079 176.600 0.147 0.000 0.985 194 E CA 0.673 57.184 56.400 0.184 0.000 0.801 194 E CB -0.210 29.573 29.700 0.138 0.000 0.750 194 E HN 0.305 nan 8.360 nan 0.000 0.452 195 L N 0.559 121.835 121.223 0.089 0.000 2.079 195 L HA -0.160 4.180 4.340 0.000 0.000 0.210 195 L C 2.037 178.905 176.870 -0.003 0.000 1.081 195 L CA 1.519 56.391 54.840 0.054 0.000 0.752 195 L CB -0.460 41.622 42.059 0.040 0.000 0.896 195 L HN 0.092 nan 8.230 nan 0.000 0.433 196 F N -1.026 118.785 119.950 -0.230 0.000 2.075 196 F HA -0.257 4.270 4.527 0.000 0.000 0.297 196 F C 1.919 177.533 175.800 -0.309 0.000 1.113 196 F CA 1.967 59.697 58.000 -0.450 0.000 1.218 196 F CB -0.539 37.987 39.000 -0.789 0.000 0.984 196 F HN 0.124 nan 8.300 nan 0.000 0.472 197 W N 0.851 122.133 121.300 -0.030 0.000 2.355 197 W HA -0.162 4.498 4.660 0.000 0.000 0.309 197 W C 2.673 179.128 176.519 -0.107 0.000 1.206 197 W CA 1.185 58.485 57.345 -0.075 0.000 1.284 197 W CB -0.521 28.965 29.460 0.044 0.000 1.145 197 W HN -0.076 nan 8.180 nan 0.000 0.502 198 K N 0.623 121.129 120.400 0.178 0.000 2.009 198 K HA -0.222 4.098 4.320 0.000 0.000 0.210 198 K C 1.741 178.367 176.600 0.044 0.000 1.049 198 K CA 2.115 58.462 56.287 0.100 0.000 0.929 198 K CB -0.608 31.948 32.500 0.093 0.000 0.714 198 K HN -0.001 nan 8.250 nan 0.000 0.440 199 V N 2.008 121.923 119.914 0.001 0.000 2.407 199 V HA -0.241 3.879 4.120 0.000 0.000 0.248 199 V C 2.529 178.615 176.094 -0.013 0.000 1.055 199 V CA 1.970 64.282 62.300 0.020 0.000 1.049 199 V CB -0.522 31.317 31.823 0.026 0.000 0.662 199 V HN 0.438 nan 8.190 nan 0.000 0.455 200 K N 0.119 120.440 120.400 -0.131 0.000 2.009 200 K HA -0.267 4.053 4.320 0.000 0.000 0.210 200 K C 2.249 178.852 176.600 0.005 0.000 1.049 200 K CA 2.180 58.415 56.287 -0.086 0.000 0.929 200 K CB -0.166 32.202 32.500 -0.219 0.000 0.714 200 K HN 0.600 nan 8.250 nan 0.000 0.440 201 E N 0.667 120.887 120.200 0.032 0.000 2.005 201 E HA -0.230 4.120 4.350 0.000 0.000 0.198 201 E C 1.823 178.432 176.600 0.015 0.000 1.010 201 E CA 1.707 58.128 56.400 0.034 0.000 0.825 201 E CB -0.032 29.693 29.700 0.042 0.000 0.769 201 E HN 0.352 nan 8.360 nan 0.000 0.456 202 E N -0.022 120.186 120.200 0.014 0.000 2.171 202 E HA -0.234 4.116 4.350 0.000 0.000 0.197 202 E C 2.014 178.606 176.600 -0.012 0.000 0.997 202 E CA 1.297 57.696 56.400 -0.001 0.000 0.810 202 E CB -0.018 29.682 29.700 -0.000 0.000 0.738 202 E HN 0.349 nan 8.360 nan 0.000 0.467 203 E N -1.186 119.013 120.200 -0.000 0.000 2.251 203 E HA 0.003 4.353 4.350 0.000 0.000 0.194 203 E C 1.098 177.683 176.600 -0.024 0.000 0.964 203 E CA 0.623 57.017 56.400 -0.010 0.000 0.868 203 E CB 0.478 30.190 29.700 0.021 0.000 0.828 203 E HN 0.262 nan 8.360 nan 0.000 0.481 204 G N 1.222 110.012 108.800 -0.017 0.000 2.157 204 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 204 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 204 G C 0.348 175.223 174.900 -0.040 0.000 0.979 204 G CA 0.556 45.645 45.100 -0.018 0.000 0.650 204 G HN 0.456 nan 8.290 nan 0.000 0.529 205 S N -0.844 114.808 115.700 -0.081 0.000 2.686 205 S HA 0.695 5.165 4.470 0.000 0.000 0.270 205 S C 0.630 175.152 174.600 -0.130 0.000 1.194 205 S CA 0.176 58.250 58.200 -0.210 0.000 0.990 205 S CB 0.628 63.583 63.200 -0.409 0.000 1.029 205 S HN 1.262 nan 8.310 nan 0.000 0.560 206 F N -0.364 119.535 119.950 -0.086 0.000 3.074 206 F HA -0.178 4.349 4.527 0.000 0.000 0.287 206 F C 1.150 176.952 175.800 0.002 0.000 0.932 206 F CA 0.489 58.447 58.000 -0.069 0.000 0.995 206 F CB -2.648 36.196 39.000 -0.260 0.000 0.966 206 F HN 0.793 nan 8.300 nan 0.000 0.721 207 N N 1.065 119.828 118.700 0.105 0.000 2.223 207 N HA -0.198 4.542 4.740 0.000 0.000 0.185 207 N C 1.575 177.166 175.510 0.136 0.000 1.016 207 N CA 1.632 54.742 53.050 0.101 0.000 0.863 207 N CB -0.181 38.335 38.487 0.049 0.000 0.983 207 N HN 0.451 nan 8.380 nan 0.000 0.429 208 N N -0.570 118.223 118.700 0.155 0.000 2.573 208 N HA -0.051 4.689 4.740 0.000 0.000 0.187 208 N C -0.994 174.633 175.510 0.195 0.000 1.107 208 N CA 0.217 53.361 53.050 0.158 0.000 0.918 208 N CB 0.208 38.789 38.487 0.156 0.000 0.966 208 N HN -0.027 nan 8.380 nan 0.000 0.448 209 V N 1.687 121.753 119.914 0.254 0.000 2.398 209 V HA 0.311 4.431 4.120 0.000 0.000 0.286 209 V C 0.344 176.614 176.094 0.294 0.000 1.026 209 V CA -0.899 61.572 62.300 0.284 0.000 0.868 209 V CB 1.530 33.575 31.823 0.370 0.000 0.982 209 V HN 0.046 nan 8.190 nan 0.000 0.443 210 I N 4.321 125.046 120.570 0.258 0.000 2.471 210 I HA 0.471 4.641 4.170 0.000 0.000 0.286 210 I C 1.010 177.307 176.117 0.300 0.000 1.079 210 I CA 0.663 62.094 61.300 0.219 0.000 1.398 210 I CB 0.806 38.891 38.000 0.142 0.000 1.403 210 I HN 0.773 nan 8.210 nan 0.000 0.530 211 G N 0.000 108.926 108.800 0.209 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.117 45.100 0.029 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925