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 1f2m_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYAY APNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.660 176.600 0.100 0.000 0.988 6 K CA 0.000 56.325 56.287 0.063 0.000 0.838 6 K CB 0.000 32.535 32.500 0.058 0.000 1.064 7 L N 2.091 123.379 121.223 0.110 0.000 2.418 7 L HA 0.484 4.809 4.340 -0.026 0.000 0.265 7 L C -0.109 176.885 176.870 0.206 0.000 1.143 7 L CA -0.635 54.304 54.840 0.166 0.000 0.809 7 L CB 0.754 42.906 42.059 0.155 0.000 1.124 7 L HN 0.687 nan 8.230 nan 0.000 0.456 8 H N 1.717 120.863 119.070 0.127 0.000 2.600 8 H HA 0.388 4.928 4.556 -0.025 0.000 0.357 8 H C -1.102 174.288 175.328 0.104 0.000 1.106 8 H CA -0.746 55.361 56.048 0.098 0.000 1.193 8 H CB 1.452 31.279 29.762 0.108 0.000 1.594 8 H HN 0.385 nan 8.280 nan 0.000 0.526 9 K N 3.377 123.451 120.400 -0.543 0.000 2.205 9 K HA 0.292 4.597 4.320 -0.026 0.000 0.279 9 K C -0.576 175.727 176.600 -0.495 0.000 1.027 9 K CA -0.506 55.539 56.287 -0.403 0.000 0.932 9 K CB 1.191 33.477 32.500 -0.356 0.000 1.032 9 K HN 0.635 nan 8.250 nan 0.000 0.466 10 E N 2.931 123.040 120.200 -0.150 0.000 2.288 10 E HA 0.317 4.652 4.350 -0.026 0.000 0.268 10 E C -2.525 174.103 176.600 0.047 0.000 0.885 10 E CA -2.207 54.210 56.400 0.029 0.000 0.767 10 E CB 2.127 32.004 29.700 0.295 0.000 1.220 10 E HN 0.346 nan 8.360 nan 0.000 0.427 11 P HA 0.317 nan 4.420 nan 0.000 0.276 11 P C -1.255 176.111 177.300 0.109 0.000 1.244 11 P CA -0.171 62.962 63.100 0.055 0.000 0.801 11 P CB 1.318 33.042 31.700 0.041 0.000 1.006 12 A N 1.174 124.031 122.820 0.063 0.000 2.588 12 A HA 0.760 5.065 4.320 -0.026 0.000 0.290 12 A C -1.134 176.474 177.584 0.041 0.000 1.136 12 A CA -0.442 51.647 52.037 0.087 0.000 0.681 12 A CB 1.021 20.031 19.000 0.017 0.000 1.282 12 A HN 0.418 nan 8.150 nan 0.000 0.421 13 T N 1.140 115.726 114.554 0.053 0.000 2.879 13 T HA 0.481 4.816 4.350 -0.026 0.000 0.290 13 T C -0.585 174.135 174.700 0.033 0.000 0.993 13 T CA -0.347 61.773 62.100 0.034 0.000 0.975 13 T CB 1.131 70.023 68.868 0.040 0.000 0.981 13 T HN 0.843 nan 8.240 nan 0.000 0.439 14 L N 4.272 125.504 121.223 0.014 0.000 2.499 14 L HA 0.287 4.612 4.340 -0.026 0.000 0.273 14 L C 0.432 177.321 176.870 0.031 0.000 1.195 14 L CA 0.707 55.556 54.840 0.015 0.000 0.882 14 L CB -0.155 41.906 42.059 0.002 0.000 1.133 14 L HN 0.767 nan 8.230 nan 0.000 0.483 15 I N 2.559 123.155 120.570 0.043 0.000 3.132 15 I HA 0.204 4.359 4.170 -0.026 0.000 0.255 15 I C 0.320 176.459 176.117 0.036 0.000 1.118 15 I CA -0.081 61.246 61.300 0.045 0.000 1.463 15 I CB 0.173 38.211 38.000 0.063 0.000 1.356 15 I HN 0.581 nan 8.210 nan 0.000 0.463 16 K N 1.021 121.445 120.400 0.040 0.000 2.569 16 K HA 0.556 4.861 4.320 -0.026 0.000 0.259 16 K C -1.585 175.036 176.600 0.034 0.000 0.932 16 K CA -0.567 55.739 56.287 0.032 0.000 0.833 16 K CB 2.048 34.567 32.500 0.032 0.000 1.340 16 K HN 0.064 nan 8.250 nan 0.000 0.429 17 A N 4.920 127.755 122.820 0.024 0.000 2.362 17 A HA 0.346 4.650 4.320 -0.026 0.000 0.276 17 A C 0.687 178.288 177.584 0.028 0.000 1.153 17 A CA -0.475 51.577 52.037 0.025 0.000 0.813 17 A CB 0.030 19.040 19.000 0.017 0.000 1.081 17 A HN 0.658 nan 8.150 nan 0.000 0.507 18 I N 0.547 121.137 120.570 0.033 0.000 3.039 18 I HA 0.175 4.329 4.170 -0.026 0.000 0.270 18 I C 0.569 176.702 176.117 0.026 0.000 1.150 18 I CA 1.121 62.438 61.300 0.029 0.000 1.448 18 I CB -0.705 37.313 38.000 0.030 0.000 1.197 18 I HN 0.634 nan 8.210 nan 0.000 0.450 19 D N -1.325 119.093 120.400 0.031 0.000 2.692 19 D HA 0.377 5.002 4.640 -0.026 0.000 0.303 19 D C 0.893 177.217 176.300 0.039 0.000 1.278 19 D CA 0.169 54.188 54.000 0.031 0.000 0.852 19 D CB 1.180 41.996 40.800 0.026 0.000 1.375 19 D HN -0.018 nan 8.370 nan 0.000 0.453 20 G N -0.284 108.540 108.800 0.041 0.000 2.432 20 G HA2 -0.166 3.778 3.960 -0.026 0.000 0.219 20 G HA3 -0.166 3.778 3.960 -0.026 0.000 0.219 20 G C 0.709 175.636 174.900 0.045 0.000 1.135 20 G CA 1.455 46.586 45.100 0.051 0.000 0.767 20 G HN 0.558 nan 8.290 nan 0.000 0.550 21 D N -1.115 119.307 120.400 0.036 0.000 2.431 21 D HA 0.143 4.768 4.640 -0.026 0.000 0.213 21 D C 0.200 176.526 176.300 0.043 0.000 1.130 21 D CA -0.055 53.966 54.000 0.036 0.000 0.834 21 D CB 0.080 40.898 40.800 0.030 0.000 0.985 21 D HN 0.032 nan 8.370 nan 0.000 0.504 22 T N 0.191 114.772 114.554 0.045 0.000 2.971 22 T HA 0.558 4.893 4.350 -0.026 0.000 0.304 22 T C -0.702 174.036 174.700 0.062 0.000 1.038 22 T CA -0.757 61.377 62.100 0.057 0.000 1.007 22 T CB 2.252 71.144 68.868 0.040 0.000 1.055 22 T HN 0.136 nan 8.240 nan 0.000 0.451 23 V N 0.337 120.306 119.914 0.090 0.000 2.841 23 V HA 0.771 4.875 4.120 -0.026 0.000 0.310 23 V C -0.857 175.320 176.094 0.138 0.000 1.090 23 V CA -1.189 61.161 62.300 0.082 0.000 0.930 23 V CB 2.141 33.990 31.823 0.043 0.000 1.014 23 V HN 0.824 nan 8.190 nan 0.000 0.425 24 K N 3.349 123.817 120.400 0.114 0.000 2.183 24 K HA 0.811 5.115 4.320 -0.026 0.000 0.274 24 K C -1.355 175.337 176.600 0.152 0.000 1.009 24 K CA -0.645 55.730 56.287 0.148 0.000 0.888 24 K CB 1.310 33.868 32.500 0.098 0.000 1.078 24 K HN 0.847 nan 8.250 nan 0.000 0.459 25 L N 2.947 124.312 121.223 0.237 0.000 2.327 25 L HA 0.527 4.852 4.340 -0.026 0.000 0.258 25 L C -0.736 176.275 176.870 0.234 0.000 1.024 25 L CA -1.435 53.517 54.840 0.187 0.000 0.825 25 L CB 1.847 43.965 42.059 0.099 0.000 1.386 25 L HN 0.600 nan 8.230 nan 0.000 0.417 26 M N 2.151 121.860 119.600 0.181 0.000 2.061 26 M HA 0.344 4.809 4.480 -0.026 0.000 0.346 26 M C -1.602 174.849 176.300 0.252 0.000 1.112 26 M CA -0.205 55.202 55.300 0.179 0.000 1.021 26 M CB 0.329 32.992 32.600 0.106 0.000 1.530 26 M HN 0.347 nan 8.290 nan 0.000 0.437 27 Y N 4.713 125.115 120.300 0.169 0.000 2.338 27 Y HA 0.421 4.956 4.550 -0.025 0.000 0.333 27 Y C -0.212 175.786 175.900 0.163 0.000 0.968 27 Y CA -0.870 57.346 58.100 0.194 0.000 1.123 27 Y CB 1.044 39.725 38.460 0.368 0.000 1.165 27 Y HN 0.815 nan 8.280 nan 0.000 0.452 28 K N 4.973 125.147 120.400 -0.377 0.000 3.148 28 K HA -0.230 4.075 4.320 -0.026 0.000 0.267 28 K C 0.932 177.467 176.600 -0.110 0.000 0.996 28 K CA 0.993 57.092 56.287 -0.312 0.000 0.737 28 K CB -1.545 30.663 32.500 -0.488 0.000 1.308 28 K HN 1.378 nan 8.250 nan 0.000 0.470 29 G N -0.134 108.644 108.800 -0.037 0.000 2.220 29 G HA2 -0.367 3.578 3.960 -0.026 0.000 0.269 29 G HA3 -0.367 3.578 3.960 -0.026 0.000 0.269 29 G C -0.175 174.743 174.900 0.030 0.000 0.977 29 G CA 0.977 46.078 45.100 0.002 0.000 0.634 29 G HN 0.546 nan 8.290 nan 0.000 0.539 30 Q N -0.070 119.763 119.800 0.054 0.000 2.340 30 Q HA 0.624 4.949 4.340 -0.026 0.000 0.268 30 Q C -3.272 172.808 176.000 0.135 0.000 1.031 30 Q CA -2.649 53.203 55.803 0.082 0.000 0.804 30 Q CB 2.614 31.397 28.738 0.074 0.000 1.286 30 Q HN 0.163 nan 8.270 nan 0.000 0.448 31 P HA 0.209 nan 4.420 nan 0.000 0.268 31 P C -0.714 176.667 177.300 0.136 0.000 1.205 31 P CA 0.142 63.318 63.100 0.126 0.000 0.771 31 P CB 0.555 32.306 31.700 0.084 0.000 0.858 32 M N 1.216 120.920 119.600 0.172 0.000 2.414 32 M HA 0.243 4.708 4.480 -0.026 0.000 0.287 32 M C -1.153 175.211 176.300 0.106 0.000 1.181 32 M CA -0.366 54.996 55.300 0.103 0.000 0.933 32 M CB 2.321 34.980 32.600 0.098 0.000 1.732 32 M HN 0.117 nan 8.290 nan 0.000 0.486 33 T N 3.235 117.786 114.554 -0.006 0.000 2.806 33 T HA 0.558 4.892 4.350 -0.026 0.000 0.290 33 T C -1.115 173.531 174.700 -0.090 0.000 0.966 33 T CA 0.088 62.206 62.100 0.031 0.000 1.060 33 T CB 0.158 69.036 68.868 0.016 0.000 0.927 33 T HN 0.286 nan 8.240 nan 0.000 0.485 34 F N 2.304 122.258 119.950 0.007 0.000 2.458 34 F HA 0.585 5.096 4.527 -0.026 0.000 0.336 34 F C 0.420 176.211 175.800 -0.016 0.000 1.114 34 F CA -1.162 56.828 58.000 -0.018 0.000 0.987 34 F CB 1.568 40.528 39.000 -0.068 0.000 1.130 34 F HN 0.260 nan 8.300 nan 0.000 0.458 35 R N 3.972 124.558 120.500 0.143 0.000 2.255 35 R HA 0.474 4.799 4.340 -0.026 0.000 0.326 35 R C -1.396 174.951 176.300 0.079 0.000 0.986 35 R CA -0.435 55.718 56.100 0.089 0.000 0.847 35 R CB 0.387 30.723 30.300 0.061 0.000 1.111 35 R HN 0.722 nan 8.270 nan 0.000 0.452 36 L N 6.075 127.328 121.223 0.050 0.000 2.500 36 L HA 0.135 4.460 4.340 -0.026 0.000 0.272 36 L C 0.424 177.286 176.870 -0.013 0.000 1.149 36 L CA -0.111 54.734 54.840 0.009 0.000 0.897 36 L CB 0.143 42.211 42.059 0.015 0.000 1.178 36 L HN 0.531 nan 8.230 nan 0.000 0.473 37 L N 5.406 126.566 121.223 -0.105 0.000 2.485 37 L HA -0.040 4.285 4.340 -0.026 0.000 0.275 37 L C 1.115 177.983 176.870 -0.004 0.000 1.207 37 L CA 0.150 54.908 54.840 -0.137 0.000 0.855 37 L CB 0.394 42.152 42.059 -0.502 0.000 1.114 37 L HN 0.671 nan 8.230 nan 0.000 0.485 38 L N 2.032 123.291 121.223 0.059 0.000 4.625 38 L HA -0.201 4.123 4.340 -0.026 0.000 0.428 38 L C -0.318 176.609 176.870 0.095 0.000 1.129 38 L CA 0.328 55.235 54.840 0.112 0.000 0.978 38 L CB -1.856 40.316 42.059 0.189 0.000 2.043 38 L HN 0.539 nan 8.230 nan 0.000 0.847 39 V N -4.372 115.586 119.914 0.073 0.000 2.789 39 V HA 0.833 4.937 4.120 -0.026 0.000 0.311 39 V C -0.609 175.513 176.094 0.047 0.000 1.073 39 V CA -0.712 61.622 62.300 0.056 0.000 0.921 39 V CB 2.670 34.517 31.823 0.040 0.000 1.009 39 V HN 0.053 nan 8.190 nan 0.000 0.426 40 D N 3.046 123.467 120.400 0.036 0.000 2.425 40 D HA 0.635 5.260 4.640 -0.026 0.000 0.240 40 D C 0.098 176.389 176.300 -0.015 0.000 1.080 40 D CA 0.113 54.124 54.000 0.019 0.000 0.836 40 D CB 2.098 42.913 40.800 0.025 0.000 1.125 40 D HN 1.051 nan 8.370 nan 0.000 0.525 41 T N -0.852 113.689 114.554 -0.022 0.000 2.940 41 T HA 0.722 5.056 4.350 -0.026 0.000 0.288 41 T C -2.691 171.973 174.700 -0.060 0.000 1.033 41 T CA -2.359 59.716 62.100 -0.041 0.000 1.033 41 T CB 1.791 70.648 68.868 -0.019 0.000 1.079 41 T HN -0.106 nan 8.240 nan 0.000 0.496 42 P HA 0.328 nan 4.420 nan 0.000 0.271 42 P C -0.398 176.867 177.300 -0.058 0.000 1.216 42 P CA -0.273 62.781 63.100 -0.077 0.000 0.771 42 P CB 0.422 32.107 31.700 -0.026 0.000 0.864 43 E N 0.315 120.461 120.200 -0.090 0.000 2.250 43 E HA 0.289 4.623 4.350 -0.026 0.000 0.265 43 E C 0.705 177.311 176.600 0.010 0.000 1.033 43 E CA -0.370 56.017 56.400 -0.022 0.000 0.888 43 E CB 0.885 30.596 29.700 0.018 0.000 1.151 43 E HN 0.452 nan 8.360 nan 0.000 0.412 44 T N -1.995 112.577 114.554 0.029 0.000 2.969 44 T HA 0.153 4.488 4.350 -0.026 0.000 0.250 44 T C 0.890 175.613 174.700 0.038 0.000 1.021 44 T CA -0.129 61.988 62.100 0.028 0.000 1.003 44 T CB 0.197 69.077 68.868 0.020 0.000 1.040 44 T HN 0.189 nan 8.240 nan 0.000 0.492 45 K N 1.337 121.765 120.400 0.046 0.000 2.726 45 K HA 0.214 4.519 4.320 -0.026 0.000 0.209 45 K C -0.197 176.438 176.600 0.058 0.000 1.082 45 K CA -0.397 55.910 56.287 0.034 0.000 1.081 45 K CB 0.191 32.698 32.500 0.011 0.000 0.830 45 K HN 0.532 nan 8.250 nan 0.000 0.470 46 H N 2.639 121.693 119.070 -0.026 0.000 2.929 46 H HA 0.031 4.573 4.556 -0.024 0.000 0.317 46 H C -1.445 173.865 175.328 -0.031 0.000 1.031 46 H CA -1.331 54.699 56.048 -0.029 0.000 1.466 46 H CB 1.251 31.001 29.762 -0.020 0.000 1.482 46 H HN 0.074 nan 8.280 nan 0.000 0.561 47 P HA -0.134 nan 4.420 nan 0.000 0.219 47 P C 0.460 177.582 177.300 -0.298 0.000 1.146 47 P CA 1.373 64.305 63.100 -0.281 0.000 0.808 47 P CB 0.439 31.990 31.700 -0.248 0.000 0.779 48 K N -0.773 119.319 120.400 -0.513 0.000 2.367 48 K HA 0.146 4.451 4.320 -0.026 0.000 0.198 48 K C 2.129 178.684 176.600 -0.076 0.000 1.132 48 K CA 0.362 56.497 56.287 -0.254 0.000 0.941 48 K CB 0.397 32.769 32.500 -0.213 0.000 1.052 48 K HN -0.017 nan 8.250 nan 0.000 0.507 49 K N -0.282 120.169 120.400 0.085 0.000 2.308 49 K HA 0.159 4.464 4.320 -0.026 0.000 0.197 49 K C 0.979 177.650 176.600 0.118 0.000 1.049 49 K CA 0.652 57.054 56.287 0.192 0.000 0.991 49 K CB 0.995 33.678 32.500 0.305 0.000 0.836 49 K HN 0.278 nan 8.250 nan 0.000 0.500 50 G N 1.076 109.952 108.800 0.126 0.000 3.127 50 G HA2 -0.276 3.668 3.960 -0.026 0.000 0.280 50 G HA3 -0.276 3.668 3.960 -0.026 0.000 0.280 50 G C -0.385 174.561 174.900 0.076 0.000 1.491 50 G CA -0.133 45.009 45.100 0.070 0.000 1.029 50 G HN 0.032 nan 8.290 nan 0.000 0.582 51 V N 2.829 122.765 119.914 0.038 0.000 2.347 51 V HA 0.570 4.674 4.120 -0.026 0.000 0.280 51 V C 0.308 176.396 176.094 -0.009 0.000 1.021 51 V CA -0.298 62.010 62.300 0.013 0.000 0.847 51 V CB 1.136 32.959 31.823 -0.001 0.000 0.990 51 V HN 0.650 nan 8.190 nan 0.000 0.444 52 E N 2.742 122.924 120.200 -0.029 0.000 2.504 52 E HA 0.426 4.760 4.350 -0.026 0.000 0.253 52 E C -0.367 176.189 176.600 -0.073 0.000 1.151 52 E CA -1.029 55.336 56.400 -0.057 0.000 0.972 52 E CB 1.479 31.123 29.700 -0.093 0.000 1.247 52 E HN 0.467 nan 8.360 nan 0.000 0.519 53 K N 0.477 120.817 120.400 -0.100 0.000 2.350 53 K HA -0.007 4.298 4.320 -0.026 0.000 0.279 53 K C -0.837 175.703 176.600 -0.100 0.000 1.027 53 K CA 0.134 56.309 56.287 -0.187 0.000 0.969 53 K CB 0.162 32.511 32.500 -0.251 0.000 0.954 53 K HN 0.529 nan 8.250 nan 0.000 0.474 54 Y N 0.200 120.457 120.300 -0.071 0.000 4.929 54 Y HA -0.274 4.269 4.550 -0.011 0.000 0.253 54 Y C 1.320 177.183 175.900 -0.062 0.000 0.946 54 Y CA 1.116 59.172 58.100 -0.074 0.000 1.905 54 Y CB -2.061 36.333 38.460 -0.111 0.000 1.400 54 Y HN 0.940 nan 8.280 nan 0.000 0.531 55 G N -0.242 108.585 108.800 0.046 0.000 2.433 55 G HA2 -0.181 3.764 3.960 -0.026 0.000 0.216 55 G HA3 -0.181 3.764 3.960 -0.026 0.000 0.216 55 G C -0.499 174.423 174.900 0.037 0.000 1.186 55 G CA 1.517 46.632 45.100 0.024 0.000 0.779 55 G HN 0.397 nan 8.290 nan 0.000 0.543 56 P HA 0.017 nan 4.420 nan 0.000 0.218 56 P C 1.451 178.790 177.300 0.065 0.000 1.149 56 P CA 1.116 64.238 63.100 0.036 0.000 0.817 56 P CB 0.142 31.852 31.700 0.016 0.000 0.785 57 E N -0.215 120.040 120.200 0.093 0.000 2.047 57 E HA -0.121 4.214 4.350 -0.026 0.000 0.191 57 E C 2.152 178.828 176.600 0.128 0.000 0.987 57 E CA 1.581 58.058 56.400 0.128 0.000 0.799 57 E CB -1.317 28.502 29.700 0.198 0.000 0.752 57 E HN 0.097 nan 8.360 nan 0.000 0.449 58 A N 0.466 123.341 122.820 0.090 0.000 1.877 58 A HA -0.185 4.120 4.320 -0.026 0.000 0.216 58 A C 2.339 179.992 177.584 0.115 0.000 1.186 58 A CA 1.939 54.018 52.037 0.071 0.000 0.620 58 A CB -0.714 18.297 19.000 0.019 0.000 0.822 58 A HN 0.225 nan 8.150 nan 0.000 0.443 59 S N 0.239 115.990 115.700 0.084 0.000 2.382 59 S HA -0.053 4.402 4.470 -0.026 0.000 0.228 59 S C 2.246 176.897 174.600 0.084 0.000 1.027 59 S CA 1.216 59.460 58.200 0.073 0.000 0.991 59 S CB -0.485 62.745 63.200 0.049 0.000 0.823 59 S HN 0.801 nan 8.310 nan 0.000 0.469 60 A N 0.991 123.869 122.820 0.096 0.000 1.898 60 A HA 0.014 4.319 4.320 -0.026 0.000 0.216 60 A C 1.884 179.525 177.584 0.095 0.000 1.181 60 A CA 1.118 53.203 52.037 0.080 0.000 0.620 60 A CB -0.859 18.190 19.000 0.081 0.000 0.819 60 A HN 0.461 nan 8.150 nan 0.000 0.442 61 F N 1.275 121.229 119.950 0.006 0.000 2.069 61 F HA -0.189 4.324 4.527 -0.024 0.000 0.298 61 F C 2.589 178.386 175.800 -0.005 0.000 1.113 61 F CA 2.406 60.406 58.000 -0.000 0.000 1.214 61 F CB -0.479 38.520 39.000 -0.003 0.000 0.978 61 F HN 0.214 nan 8.300 nan 0.000 0.474 62 T N 0.307 114.991 114.554 0.217 0.000 2.708 62 T HA -0.246 4.088 4.350 -0.026 0.000 0.266 62 T C 1.984 176.687 174.700 0.005 0.000 1.037 62 T CA 1.704 63.869 62.100 0.108 0.000 1.146 62 T CB -0.347 68.586 68.868 0.108 0.000 0.865 62 T HN 0.230 nan 8.240 nan 0.000 0.435 63 K N 1.141 121.547 120.400 0.010 0.000 2.032 63 K HA -0.153 4.152 4.320 -0.026 0.000 0.209 63 K C 2.425 178.995 176.600 -0.050 0.000 1.048 63 K CA 1.415 57.695 56.287 -0.012 0.000 0.927 63 K CB -0.121 32.381 32.500 0.004 0.000 0.712 63 K HN 0.145 nan 8.250 nan 0.000 0.441 64 K N 0.643 120.991 120.400 -0.086 0.000 2.057 64 K HA -0.179 4.125 4.320 -0.026 0.000 0.207 64 K C 2.222 178.730 176.600 -0.154 0.000 1.049 64 K CA 1.617 57.831 56.287 -0.121 0.000 0.931 64 K CB -0.132 32.274 32.500 -0.158 0.000 0.714 64 K HN 0.233 nan 8.250 nan 0.000 0.440 65 M N 0.986 120.454 119.600 -0.219 0.000 2.086 65 M HA -0.175 4.290 4.480 -0.026 0.000 0.261 65 M C 1.975 178.212 176.300 -0.105 0.000 1.067 65 M CA 1.851 57.030 55.300 -0.203 0.000 1.116 65 M CB 0.037 32.493 32.600 -0.240 0.000 1.348 65 M HN 0.104 nan 8.290 nan 0.000 0.407 66 V N -2.629 117.241 119.914 -0.074 0.000 2.488 66 V HA -0.089 4.015 4.120 -0.026 0.000 0.246 66 V C 1.651 177.721 176.094 -0.040 0.000 1.046 66 V CA 1.684 63.955 62.300 -0.048 0.000 1.053 66 V CB -1.203 30.599 31.823 -0.035 0.000 0.679 66 V HN 0.507 nan 8.190 nan 0.000 0.458 67 E N 1.224 121.399 120.200 -0.042 0.000 2.150 67 E HA -0.120 4.215 4.350 -0.026 0.000 0.193 67 E C 1.877 178.457 176.600 -0.034 0.000 0.985 67 E CA 1.504 57.885 56.400 -0.031 0.000 0.814 67 E CB -0.282 29.401 29.700 -0.028 0.000 0.752 67 E HN 0.768 nan 8.360 nan 0.000 0.466 68 N N 0.502 119.174 118.700 -0.048 0.000 2.422 68 N HA 0.067 4.792 4.740 -0.026 0.000 0.181 68 N C 0.241 175.729 175.510 -0.037 0.000 1.080 68 N CA -0.389 52.635 53.050 -0.044 0.000 0.893 68 N CB 0.340 38.791 38.487 -0.060 0.000 0.973 68 N HN -0.019 nan 8.380 nan 0.000 0.456 69 A N 1.814 124.613 122.820 -0.036 0.000 2.445 69 A HA 0.047 4.352 4.320 -0.026 0.000 0.242 69 A C 1.142 178.715 177.584 -0.018 0.000 1.075 69 A CA -0.130 51.892 52.037 -0.026 0.000 0.777 69 A CB 0.380 19.366 19.000 -0.024 0.000 1.013 69 A HN 0.344 nan 8.150 nan 0.000 0.493 70 K N 0.382 120.774 120.400 -0.013 0.000 2.354 70 K HA 0.227 4.532 4.320 -0.026 0.000 0.194 70 K C -0.233 176.363 176.600 -0.007 0.000 1.038 70 K CA 0.523 56.804 56.287 -0.010 0.000 1.052 70 K CB 0.235 32.729 32.500 -0.009 0.000 0.861 70 K HN 0.465 nan 8.250 nan 0.000 0.535 71 K N 1.421 121.816 120.400 -0.007 0.000 2.601 71 K HA 0.420 4.725 4.320 -0.026 0.000 0.249 71 K C -1.446 175.152 176.600 -0.004 0.000 0.966 71 K CA -0.325 55.958 56.287 -0.006 0.000 0.827 71 K CB 2.263 34.758 32.500 -0.009 0.000 1.178 71 K HN -0.008 nan 8.250 nan 0.000 0.437 72 I N 2.443 123.008 120.570 -0.008 0.000 2.441 72 I HA 0.310 4.465 4.170 -0.026 0.000 0.295 72 I C -0.413 175.693 176.117 -0.019 0.000 0.994 72 I CA -0.569 60.722 61.300 -0.014 0.000 1.144 72 I CB 1.829 39.807 38.000 -0.036 0.000 1.314 72 I HN 0.521 nan 8.210 nan 0.000 0.445 73 E N 4.803 125.001 120.200 -0.003 0.000 2.293 73 E HA 0.504 4.838 4.350 -0.026 0.000 0.270 73 E C -1.291 175.290 176.600 -0.033 0.000 0.879 73 E CA -0.811 55.578 56.400 -0.018 0.000 0.756 73 E CB 3.164 32.846 29.700 -0.031 0.000 1.208 73 E HN 0.392 nan 8.360 nan 0.000 0.428 74 V N -0.555 119.268 119.914 -0.151 0.000 2.547 74 V HA 0.593 4.698 4.120 -0.026 0.000 0.299 74 V C -0.434 175.549 176.094 -0.186 0.000 1.040 74 V CA -0.578 61.527 62.300 -0.325 0.000 0.913 74 V CB 1.688 33.034 31.823 -0.795 0.000 0.992 74 V HN 0.797 nan 8.190 nan 0.000 0.449 75 E N 3.554 123.707 120.200 -0.077 0.000 2.279 75 E HA 0.461 4.796 4.350 -0.026 0.000 0.252 75 E C -1.387 175.281 176.600 0.113 0.000 0.894 75 E CA -0.641 55.836 56.400 0.128 0.000 0.785 75 E CB 1.176 31.153 29.700 0.462 0.000 1.237 75 E HN 0.722 nan 8.360 nan 0.000 0.418 76 F N 2.101 122.169 119.950 0.197 0.000 2.410 76 F HA 0.122 4.634 4.527 -0.025 0.000 0.334 76 F C 1.408 177.324 175.800 0.193 0.000 1.134 76 F CA -0.004 58.085 58.000 0.148 0.000 1.227 76 F CB 0.622 39.697 39.000 0.124 0.000 1.194 76 F HN 0.489 nan 8.300 nan 0.000 0.571 77 D N 0.627 121.239 120.400 0.353 0.000 2.475 77 D HA 0.167 4.792 4.640 -0.026 0.000 0.286 77 D C 0.801 177.226 176.300 0.208 0.000 1.205 77 D CA -0.150 54.025 54.000 0.292 0.000 1.092 77 D CB 0.787 41.727 40.800 0.233 0.000 1.147 77 D HN 0.404 nan 8.370 nan 0.000 0.575 78 K N -0.617 119.871 120.400 0.147 0.000 2.361 78 K HA 0.182 4.486 4.320 -0.026 0.000 0.196 78 K C 1.125 177.769 176.600 0.074 0.000 1.039 78 K CA -0.006 56.343 56.287 0.102 0.000 1.001 78 K CB 0.549 33.098 32.500 0.080 0.000 0.795 78 K HN 0.283 nan 8.250 nan 0.000 0.495 79 G N 1.611 110.457 108.800 0.077 0.000 3.022 79 G HA2 0.003 3.948 3.960 -0.026 0.000 0.157 79 G HA3 0.003 3.948 3.960 -0.026 0.000 0.157 79 G C -0.375 174.539 174.900 0.024 0.000 1.468 79 G CA -0.423 44.707 45.100 0.051 0.000 1.058 79 G HN 0.081 nan 8.290 nan 0.000 0.581 80 Q N 0.026 119.834 119.800 0.012 0.000 2.392 80 Q HA 0.233 4.557 4.340 -0.026 0.000 0.262 80 Q C 0.112 176.106 176.000 -0.010 0.000 1.003 80 Q CA 0.088 55.880 55.803 -0.018 0.000 0.888 80 Q CB 1.422 30.145 28.738 -0.026 0.000 1.260 80 Q HN 0.568 nan 8.270 nan 0.000 0.435 81 R N 0.178 120.635 120.500 -0.073 0.000 2.334 81 R HA 0.125 4.450 4.340 -0.026 0.000 0.212 81 R C 0.088 176.385 176.300 -0.005 0.000 0.897 81 R CA 0.638 56.689 56.100 -0.083 0.000 1.056 81 R CB 0.707 30.694 30.300 -0.521 0.000 1.046 81 R HN 0.867 nan 8.270 nan 0.000 0.513 82 T N -1.049 113.483 114.554 -0.037 0.000 2.909 82 T HA 0.281 4.615 4.350 -0.026 0.000 0.299 82 T C -0.775 173.907 174.700 -0.030 0.000 1.073 82 T CA -1.208 60.868 62.100 -0.038 0.000 0.999 82 T CB 2.392 71.223 68.868 -0.062 0.000 1.098 82 T HN -0.009 nan 8.240 nan 0.000 0.477 83 D N 0.978 121.369 120.400 -0.014 0.000 2.466 83 D HA 0.228 4.853 4.640 -0.026 0.000 0.262 83 D C 1.390 177.651 176.300 -0.065 0.000 1.177 83 D CA -1.031 52.959 54.000 -0.017 0.000 1.035 83 D CB 0.831 41.659 40.800 0.047 0.000 1.105 83 D HN 0.752 nan 8.370 nan 0.000 0.551 84 K N -0.728 119.579 120.400 -0.154 0.000 2.281 84 K HA -0.206 4.099 4.320 -0.026 0.000 0.203 84 K C 1.049 177.438 176.600 -0.351 0.000 1.046 84 K CA 1.200 57.313 56.287 -0.291 0.000 0.938 84 K CB -0.628 31.626 32.500 -0.411 0.000 0.737 84 K HN 0.444 nan 8.250 nan 0.000 0.458 85 Y N 0.802 121.080 120.300 -0.036 0.000 2.471 85 Y HA 0.204 4.740 4.550 -0.025 0.000 0.286 85 Y C 1.402 177.280 175.900 -0.037 0.000 1.188 85 Y CA 0.250 58.331 58.100 -0.031 0.000 1.286 85 Y CB 0.590 39.035 38.460 -0.025 0.000 1.072 85 Y HN 0.380 nan 8.280 nan 0.000 0.517 86 G N 0.881 109.706 108.800 0.042 0.000 2.148 86 G HA2 -0.298 3.646 3.960 -0.026 0.000 0.254 86 G HA3 -0.298 3.646 3.960 -0.026 0.000 0.254 86 G C 0.177 175.064 174.900 -0.022 0.000 0.981 86 G CA -0.406 44.696 45.100 0.003 0.000 0.670 86 G HN 0.348 nan 8.290 nan 0.000 0.528 87 R N 0.426 120.925 120.500 -0.002 0.000 2.308 87 R HA 0.503 4.828 4.340 -0.026 0.000 0.305 87 R C 1.078 177.290 176.300 -0.146 0.000 1.053 87 R CA 0.026 56.083 56.100 -0.073 0.000 0.957 87 R CB 0.988 31.288 30.300 -0.000 0.000 1.022 87 R HN 0.276 nan 8.270 nan 0.000 0.461 88 G N 2.822 111.383 108.800 -0.399 0.000 2.441 88 G HA2 0.213 4.158 3.960 -0.026 0.000 0.243 88 G HA3 0.213 4.158 3.960 -0.026 0.000 0.243 88 G C -0.245 174.612 174.900 -0.071 0.000 1.281 88 G CA -0.539 44.319 45.100 -0.404 0.000 0.854 88 G HN 0.391 nan 8.290 nan 0.000 0.560 89 L N 1.916 123.227 121.223 0.147 0.000 2.277 89 L HA 0.652 4.977 4.340 -0.026 0.000 0.284 89 L C 0.423 177.373 176.870 0.133 0.000 1.028 89 L CA -0.369 54.545 54.840 0.125 0.000 0.835 89 L CB 1.077 43.188 42.059 0.087 0.000 1.215 89 L HN 0.715 nan 8.230 nan 0.000 0.425 90 A N 2.556 125.377 122.820 0.002 0.000 2.588 90 A HA 0.744 5.049 4.320 -0.026 0.000 0.290 90 A C -1.946 175.454 177.584 -0.306 0.000 1.136 90 A CA -0.515 51.403 52.037 -0.198 0.000 0.681 90 A CB 1.072 19.880 19.000 -0.320 0.000 1.282 90 A HN 0.401 nan 8.150 nan 0.000 0.421 91 Y N 0.732 121.015 120.300 -0.028 0.000 2.326 91 Y HA 0.527 5.061 4.550 -0.026 0.000 0.337 91 Y C 0.273 176.032 175.900 -0.235 0.000 1.023 91 Y CA -0.616 57.425 58.100 -0.099 0.000 1.143 91 Y CB 0.975 39.455 38.460 0.034 0.000 1.183 91 Y HN 0.323 nan 8.280 nan 0.000 0.485 92 I N 4.568 125.016 120.570 -0.203 0.000 2.377 92 I HA 0.250 4.405 4.170 -0.026 0.000 0.293 92 I C -0.754 175.170 176.117 -0.322 0.000 0.987 92 I CA -1.500 59.667 61.300 -0.221 0.000 1.185 92 I CB 0.803 38.688 38.000 -0.191 0.000 1.341 92 I HN 0.537 nan 8.210 nan 0.000 0.455 93 Y N 3.529 123.789 120.300 -0.067 0.000 2.393 93 Y HA 0.651 5.186 4.550 -0.024 0.000 0.341 93 Y C 0.318 176.185 175.900 -0.056 0.000 0.988 93 Y CA -0.938 57.134 58.100 -0.046 0.000 1.078 93 Y CB 2.065 40.496 38.460 -0.049 0.000 1.203 93 Y HN 0.624 nan 8.280 nan 0.000 0.453 94 A N 2.455 125.330 122.820 0.092 0.000 2.285 94 A HA 0.516 4.821 4.320 -0.026 0.000 0.310 94 A C -0.549 177.061 177.584 0.043 0.000 1.266 94 A CA -0.703 51.354 52.037 0.035 0.000 0.832 94 A CB 0.065 19.060 19.000 -0.008 0.000 1.163 94 A HN 0.906 nan 8.150 nan 0.000 0.499 95 D N 2.074 122.492 120.400 0.030 0.000 2.689 95 D HA -0.210 4.415 4.640 -0.026 0.000 0.237 95 D C 1.224 177.542 176.300 0.030 0.000 1.148 95 D CA 2.524 56.534 54.000 0.016 0.000 0.656 95 D CB -1.220 39.581 40.800 0.003 0.000 1.050 95 D HN 1.886 nan 8.370 nan 0.000 0.426 96 G N -0.690 108.141 108.800 0.051 0.000 2.205 96 G HA2 -0.373 3.571 3.960 -0.026 0.000 0.261 96 G HA3 -0.373 3.571 3.960 -0.026 0.000 0.261 96 G C 0.304 175.307 174.900 0.171 0.000 0.980 96 G CA 0.807 45.937 45.100 0.050 0.000 0.632 96 G HN 0.493 nan 8.290 nan 0.000 0.533 97 K N 0.315 120.819 120.400 0.174 0.000 2.185 97 K HA 0.573 4.877 4.320 -0.026 0.000 0.269 97 K C 0.282 176.962 176.600 0.133 0.000 0.987 97 K CA -0.750 55.632 56.287 0.158 0.000 0.865 97 K CB 1.605 34.151 32.500 0.078 0.000 1.090 97 K HN 0.200 nan 8.250 nan 0.000 0.450 98 M N 4.354 123.969 119.600 0.024 0.000 2.184 98 M HA -0.011 4.454 4.480 -0.026 0.000 0.351 98 M C 0.718 176.922 176.300 -0.159 0.000 1.395 98 M CA -0.065 55.013 55.300 -0.371 0.000 1.117 98 M CB 0.876 33.188 32.600 -0.480 0.000 1.708 98 M HN 0.518 nan 8.290 nan 0.000 0.468 99 V N 4.951 124.774 119.914 -0.153 0.000 2.343 99 V HA -0.308 3.797 4.120 -0.026 0.000 0.247 99 V C 1.635 177.729 176.094 -0.001 0.000 1.051 99 V CA 2.234 64.520 62.300 -0.022 0.000 1.036 99 V CB -1.052 30.757 31.823 -0.023 0.000 0.654 99 V HN 0.835 nan 8.190 nan 0.000 0.451 100 N N 0.340 119.012 118.700 -0.045 0.000 2.069 100 N HA -0.203 4.522 4.740 -0.026 0.000 0.191 100 N C 1.898 177.400 175.510 -0.012 0.000 1.031 100 N CA 1.524 54.576 53.050 0.004 0.000 0.852 100 N CB -0.385 38.147 38.487 0.075 0.000 1.018 100 N HN 0.488 nan 8.380 nan 0.000 0.423 101 E N 0.867 121.040 120.200 -0.046 0.000 2.072 101 E HA -0.033 4.302 4.350 -0.026 0.000 0.190 101 E C 1.815 178.380 176.600 -0.057 0.000 0.982 101 E CA 0.921 57.270 56.400 -0.085 0.000 0.803 101 E CB -0.175 29.461 29.700 -0.108 0.000 0.755 101 E HN 0.310 nan 8.360 nan 0.000 0.453 102 A N 1.473 124.298 122.820 0.009 0.000 1.908 102 A HA -0.177 4.127 4.320 -0.026 0.000 0.218 102 A C 2.474 180.012 177.584 -0.078 0.000 1.181 102 A CA 1.458 53.540 52.037 0.075 0.000 0.627 102 A CB -0.813 18.351 19.000 0.273 0.000 0.818 102 A HN 0.309 nan 8.150 nan 0.000 0.445 103 L N -0.716 120.454 121.223 -0.089 0.000 2.017 103 L HA -0.177 4.148 4.340 -0.026 0.000 0.208 103 L C 2.563 179.310 176.870 -0.204 0.000 1.073 103 L CA 1.249 55.938 54.840 -0.252 0.000 0.745 103 L CB -0.517 41.482 42.059 -0.100 0.000 0.894 103 L HN 0.265 nan 8.230 nan 0.000 0.432 104 V N -0.359 119.493 119.914 -0.103 0.000 2.358 104 V HA -0.261 3.844 4.120 -0.026 0.000 0.246 104 V C 2.631 178.686 176.094 -0.065 0.000 1.047 104 V CA 1.724 63.993 62.300 -0.052 0.000 1.035 104 V CB -0.591 31.206 31.823 -0.043 0.000 0.658 104 V HN 0.401 nan 8.190 nan 0.000 0.452 105 R N 0.466 120.905 120.500 -0.101 0.000 2.120 105 R HA -0.125 4.200 4.340 -0.026 0.000 0.234 105 R C 2.054 178.294 176.300 -0.099 0.000 1.123 105 R CA 1.450 57.495 56.100 -0.092 0.000 0.975 105 R CB -0.435 29.821 30.300 -0.073 0.000 0.866 105 R HN 0.449 nan 8.270 nan 0.000 0.446 106 Q N -0.705 118.987 119.800 -0.180 0.000 2.403 106 Q HA 0.177 4.502 4.340 -0.026 0.000 0.203 106 Q C 0.591 176.482 176.000 -0.183 0.000 0.932 106 Q CA 0.814 56.480 55.803 -0.229 0.000 0.945 106 Q CB 0.554 28.986 28.738 -0.510 0.000 1.045 106 Q HN 0.590 nan 8.270 nan 0.000 0.511 107 G N 1.244 109.996 108.800 -0.080 0.000 2.176 107 G HA2 -0.258 3.687 3.960 -0.026 0.000 0.252 107 G HA3 -0.258 3.687 3.960 -0.026 0.000 0.252 107 G C 0.504 175.243 174.900 -0.267 0.000 1.024 107 G CA 0.392 45.493 45.100 0.002 0.000 0.755 107 G HN 0.410 nan 8.290 nan 0.000 0.507 108 L N -0.580 120.480 121.223 -0.273 0.000 2.728 108 L HA 0.650 4.974 4.340 -0.026 0.000 0.238 108 L C 1.102 177.855 176.870 -0.195 0.000 1.143 108 L CA 0.639 55.302 54.840 -0.295 0.000 0.937 108 L CB 0.278 42.135 42.059 -0.337 0.000 1.225 108 L HN 0.630 nan 8.230 nan 0.000 0.507 109 A N -0.262 122.474 122.820 -0.139 0.000 2.594 109 A HA 0.612 4.917 4.320 -0.026 0.000 0.296 109 A C -1.154 176.440 177.584 0.017 0.000 1.061 109 A CA -0.684 51.311 52.037 -0.071 0.000 0.689 109 A CB 1.542 20.514 19.000 -0.046 0.000 1.280 109 A HN -0.035 nan 8.150 nan 0.000 0.406 110 K N 0.473 120.892 120.400 0.032 0.000 2.166 110 K HA 0.645 4.949 4.320 -0.026 0.000 0.245 110 K C -0.723 175.938 176.600 0.103 0.000 0.967 110 K CA -0.780 55.596 56.287 0.147 0.000 0.863 110 K CB 2.100 34.665 32.500 0.109 0.000 1.107 110 K HN 0.440 nan 8.250 nan 0.000 0.436 111 V N 2.289 122.270 119.914 0.112 0.000 2.488 111 V HA 0.164 4.269 4.120 -0.026 0.000 0.277 111 V C 0.410 176.546 176.094 0.070 0.000 1.046 111 V CA -0.411 61.931 62.300 0.071 0.000 0.986 111 V CB 0.909 32.758 31.823 0.043 0.000 0.989 111 V HN 0.883 nan 8.190 nan 0.000 0.475 112 A N 4.479 127.345 122.820 0.077 0.000 2.287 112 A HA 0.470 4.775 4.320 -0.026 0.000 0.273 112 A C -0.428 177.214 177.584 0.096 0.000 1.091 112 A CA -0.383 51.714 52.037 0.099 0.000 0.817 112 A CB 0.074 19.143 19.000 0.116 0.000 1.069 112 A HN 0.762 nan 8.150 nan 0.000 0.492 113 Y N 1.230 121.504 120.300 -0.043 0.000 2.677 113 Y HA 0.337 4.871 4.550 -0.027 0.000 0.335 113 Y C 0.555 176.223 175.900 -0.387 0.000 1.162 113 Y CA -0.199 57.784 58.100 -0.195 0.000 1.483 113 Y CB -0.401 37.960 38.460 -0.165 0.000 1.209 113 Y HN 0.749 nan 8.280 nan 0.000 0.528 114 A N 6.785 129.556 122.820 -0.082 0.000 2.310 114 A HA 0.545 4.850 4.320 -0.026 0.000 0.299 114 A C -1.747 175.675 177.584 -0.270 0.000 1.147 114 A CA -0.438 51.537 52.037 -0.103 0.000 0.818 114 A CB 0.105 19.098 19.000 -0.011 0.000 1.096 114 A HN 0.769 nan 8.150 nan 0.000 0.495 115 Y N 1.218 121.637 120.300 0.200 0.000 2.338 115 Y HA 0.513 5.047 4.550 -0.026 0.000 0.328 115 Y C 0.777 176.739 175.900 0.104 0.000 0.965 115 Y CA -0.353 57.838 58.100 0.151 0.000 1.208 115 Y CB 1.488 39.994 38.460 0.076 0.000 1.132 115 Y HN 0.883 nan 8.280 nan 0.000 0.469 116 A N 4.380 127.319 122.820 0.199 0.000 2.520 116 A HA 0.217 4.522 4.320 -0.026 0.000 0.235 116 A C -1.619 176.046 177.584 0.135 0.000 1.065 116 A CA -0.885 51.235 52.037 0.138 0.000 0.764 116 A CB -0.041 19.021 19.000 0.103 0.000 1.002 116 A HN 0.682 nan 8.150 nan 0.000 0.502 117 P HA 0.056 nan 4.420 nan 0.000 0.249 117 P C -0.148 177.216 177.300 0.107 0.000 1.229 117 P CA 0.243 63.397 63.100 0.090 0.000 0.788 117 P CB 0.092 31.834 31.700 0.071 0.000 1.072 118 N N 1.614 120.391 118.700 0.128 0.000 3.254 118 N HA 0.042 4.766 4.740 -0.026 0.000 0.308 118 N C 0.123 175.728 175.510 0.159 0.000 1.281 118 N CA 0.191 53.325 53.050 0.140 0.000 1.212 118 N CB -1.290 37.274 38.487 0.128 0.000 1.478 118 N HN 0.469 nan 8.380 nan 0.000 0.548 119 N N -3.000 115.791 118.700 0.152 0.000 2.261 119 N HA 0.044 4.768 4.740 -0.026 0.000 0.241 119 N C 0.265 175.847 175.510 0.119 0.000 1.374 119 N CA -0.290 52.850 53.050 0.149 0.000 0.802 119 N CB 0.156 38.702 38.487 0.099 0.000 1.339 119 N HN -0.229 nan 8.380 nan 0.000 0.498 120 T N 0.056 114.661 114.554 0.085 0.000 2.699 120 T HA -0.163 4.171 4.350 -0.026 0.000 0.268 120 T C 0.784 175.413 174.700 -0.119 0.000 1.036 120 T CA 1.300 63.353 62.100 -0.078 0.000 1.147 120 T CB -0.312 68.420 68.868 -0.226 0.000 0.862 120 T HN 0.458 nan 8.240 nan 0.000 0.446 121 H N 0.394 119.481 119.070 0.029 0.000 2.517 121 H HA 0.302 4.843 4.556 -0.026 0.000 0.282 121 H C 1.925 177.305 175.328 0.086 0.000 1.023 121 H CA -0.190 55.842 56.048 -0.027 0.000 1.169 121 H CB -0.039 29.550 29.762 -0.288 0.000 1.454 121 H HN 0.506 nan 8.280 nan 0.000 0.556 122 E N 0.955 121.267 120.200 0.187 0.000 2.058 122 E HA -0.187 4.147 4.350 -0.026 0.000 0.194 122 E C 1.329 177.980 176.600 0.086 0.000 0.997 122 E CA 0.977 57.454 56.400 0.129 0.000 0.801 122 E CB 0.494 30.244 29.700 0.084 0.000 0.746 122 E HN 0.326 nan 8.360 nan 0.000 0.450 123 Q N -0.403 119.449 119.800 0.086 0.000 2.119 123 Q HA -0.172 4.153 4.340 -0.026 0.000 0.201 123 Q C 2.045 178.097 176.000 0.087 0.000 0.972 123 Q CA 1.465 57.305 55.803 0.061 0.000 0.847 123 Q CB -0.651 28.118 28.738 0.052 0.000 0.903 123 Q HN 0.470 nan 8.270 nan 0.000 0.433 124 H N 0.880 119.963 119.070 0.022 0.000 2.321 124 H HA -0.029 4.512 4.556 -0.024 0.000 0.300 124 H C 1.971 177.292 175.328 -0.012 0.000 1.087 124 H CA 1.566 57.612 56.048 -0.003 0.000 1.319 124 H CB -0.297 29.456 29.762 -0.015 0.000 1.379 124 H HN 0.107 nan 8.280 nan 0.000 0.501 125 L N -0.178 120.982 121.223 -0.104 0.000 2.017 125 L HA -0.139 4.185 4.340 -0.026 0.000 0.208 125 L C 2.801 179.600 176.870 -0.118 0.000 1.073 125 L CA 1.482 56.225 54.840 -0.163 0.000 0.745 125 L CB -0.418 41.631 42.059 -0.016 0.000 0.894 125 L HN 0.262 nan 8.230 nan 0.000 0.432 126 R N 0.246 120.710 120.500 -0.059 0.000 2.120 126 R HA -0.163 4.162 4.340 -0.026 0.000 0.234 126 R C 2.280 178.521 176.300 -0.100 0.000 1.123 126 R CA 1.157 57.215 56.100 -0.069 0.000 0.975 126 R CB -0.177 30.094 30.300 -0.048 0.000 0.866 126 R HN 0.388 nan 8.270 nan 0.000 0.446 127 K N -0.134 120.211 120.400 -0.091 0.000 2.097 127 K HA -0.028 4.276 4.320 -0.026 0.000 0.205 127 K C 2.148 178.672 176.600 -0.126 0.000 1.050 127 K CA 1.389 57.622 56.287 -0.089 0.000 0.938 127 K CB 0.054 32.531 32.500 -0.039 0.000 0.718 127 K HN 0.010 nan 8.250 nan 0.000 0.442 128 S N 1.000 116.597 115.700 -0.170 0.000 2.406 128 S HA -0.143 4.312 4.470 -0.026 0.000 0.228 128 S C 1.841 176.350 174.600 -0.152 0.000 1.020 128 S CA 0.951 59.051 58.200 -0.167 0.000 0.965 128 S CB -0.042 63.029 63.200 -0.217 0.000 0.798 128 S HN 0.345 nan 8.310 nan 0.000 0.488 129 E N 1.299 121.407 120.200 -0.153 0.000 2.106 129 E HA -0.109 4.226 4.350 -0.026 0.000 0.192 129 E C 2.117 178.511 176.600 -0.342 0.000 0.984 129 E CA 0.907 57.197 56.400 -0.184 0.000 0.806 129 E CB -0.192 29.435 29.700 -0.122 0.000 0.750 129 E HN 0.480 nan 8.360 nan 0.000 0.458 130 A N 0.722 123.379 122.820 -0.272 0.000 1.933 130 A HA -0.233 4.071 4.320 -0.026 0.000 0.218 130 A C 2.096 179.525 177.584 -0.258 0.000 1.175 130 A CA 1.677 53.542 52.037 -0.286 0.000 0.628 130 A CB -0.510 18.377 19.000 -0.190 0.000 0.814 130 A HN 0.256 nan 8.150 nan 0.000 0.444 131 Q N -0.151 119.533 119.800 -0.193 0.000 2.079 131 Q HA 0.023 4.347 4.340 -0.026 0.000 0.200 131 Q C 2.058 177.962 176.000 -0.160 0.000 0.974 131 Q CA 2.026 57.741 55.803 -0.147 0.000 0.840 131 Q CB -0.620 28.056 28.738 -0.104 0.000 0.898 131 Q HN 0.543 nan 8.270 nan 0.000 0.430 132 A N 0.434 123.141 122.820 -0.187 0.000 1.933 132 A HA -0.200 4.105 4.320 -0.026 0.000 0.218 132 A C 1.949 179.387 177.584 -0.243 0.000 1.175 132 A CA 1.653 53.604 52.037 -0.144 0.000 0.628 132 A CB -0.404 18.564 19.000 -0.053 0.000 0.814 132 A HN 0.371 nan 8.150 nan 0.000 0.444 133 K N -0.202 119.864 120.400 -0.557 0.000 2.057 133 K HA -0.106 4.198 4.320 -0.026 0.000 0.206 133 K C 2.002 178.459 176.600 -0.237 0.000 1.050 133 K CA 1.555 57.478 56.287 -0.607 0.000 0.935 133 K CB -0.175 31.827 32.500 -0.831 0.000 0.715 133 K HN 0.400 nan 8.250 nan 0.000 0.439 134 K N 1.060 121.338 120.400 -0.204 0.000 2.147 134 K HA -0.148 4.157 4.320 -0.026 0.000 0.205 134 K C 1.518 178.077 176.600 -0.069 0.000 1.049 134 K CA 1.279 57.496 56.287 -0.116 0.000 0.936 134 K CB 0.073 32.508 32.500 -0.107 0.000 0.722 134 K HN 0.241 nan 8.250 nan 0.000 0.446 135 E N 0.588 120.749 120.200 -0.064 0.000 2.479 135 E HA 0.020 4.355 4.350 -0.026 0.000 0.193 135 E C -0.589 176.013 176.600 0.004 0.000 1.049 135 E CA -0.055 56.328 56.400 -0.027 0.000 0.870 135 E CB 0.248 29.931 29.700 -0.028 0.000 0.944 135 E HN 0.111 nan 8.360 nan 0.000 0.492 136 K N 1.161 121.575 120.400 0.023 0.000 3.278 136 K HA -0.199 4.105 4.320 -0.026 0.000 0.270 136 K C -0.571 176.083 176.600 0.090 0.000 0.955 136 K CA 0.306 56.646 56.287 0.090 0.000 0.723 136 K CB -1.668 30.871 32.500 0.065 0.000 1.382 136 K HN 0.238 nan 8.250 nan 0.000 0.461 137 L N 1.052 122.336 121.223 0.101 0.000 2.350 137 L HA 0.180 4.505 4.340 -0.026 0.000 0.275 137 L C 1.632 178.463 176.870 -0.064 0.000 1.099 137 L CA -0.541 54.314 54.840 0.026 0.000 0.808 137 L CB 0.624 42.686 42.059 0.005 0.000 1.149 137 L HN 0.367 nan 8.230 nan 0.000 0.442 138 N N 1.903 120.479 118.700 -0.208 0.000 1.167 138 N HA -0.380 4.345 4.740 -0.026 0.000 0.140 138 N C 1.313 176.414 175.510 -0.681 0.000 0.473 138 N CA 2.418 55.080 53.050 -0.647 0.000 0.991 138 N CB -0.633 37.290 38.487 -0.940 0.000 1.437 138 N HN 0.609 nan 8.380 nan 0.000 0.473 139 I N 0.022 120.013 120.570 -0.965 0.000 2.290 139 I HA -0.249 3.906 4.170 -0.026 0.000 0.253 139 I C 1.536 177.302 176.117 -0.585 0.000 1.112 139 I CA 1.841 62.710 61.300 -0.719 0.000 1.377 139 I CB -0.390 37.037 38.000 -0.955 0.000 1.060 139 I HN 0.430 nan 8.210 nan 0.000 0.428 140 W N 0.909 122.130 121.300 -0.130 0.000 3.388 140 W HA 0.145 4.793 4.660 -0.019 0.000 0.324 140 W C 1.393 177.888 176.519 -0.041 0.000 1.250 140 W CA -0.434 56.868 57.345 -0.071 0.000 1.809 140 W CB -0.379 29.032 29.460 -0.082 0.000 1.083 140 W HN 0.007 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.768 115.700 0.113 0.000 2.498 141 S HA 0.000 4.455 4.470 -0.026 0.000 0.327 141 S CA 0.000 58.259 58.200 0.098 0.000 1.107 141 S CB 0.000 63.248 63.200 0.080 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517