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 2f0q_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKML ENAKKIEVEF DKGQRTDKYG RGLAYLYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.001 176.870 0.218 0.000 1.165 7 L CA 0.000 54.943 54.840 0.172 0.000 0.813 7 L CB 0.000 42.154 42.059 0.159 0.000 0.961 8 H N -0.020 119.118 119.070 0.113 0.000 2.930 8 H HA 0.582 5.122 4.556 -0.026 0.000 0.371 8 H C -1.640 173.744 175.328 0.093 0.000 1.169 8 H CA -0.901 55.195 56.048 0.080 0.000 1.157 8 H CB 2.037 31.846 29.762 0.078 0.000 1.789 8 H HN 0.406 nan 8.280 nan 0.000 0.547 9 K N 2.590 122.826 120.400 -0.274 0.000 2.249 9 K HA 0.245 4.550 4.320 -0.026 0.000 0.280 9 K C -0.637 175.698 176.600 -0.442 0.000 1.033 9 K CA -0.382 55.715 56.287 -0.316 0.000 0.946 9 K CB 1.083 33.426 32.500 -0.261 0.000 1.005 9 K HN 0.630 nan 8.250 nan 0.000 0.469 10 E N 2.951 122.997 120.200 -0.256 0.000 2.288 10 E HA 0.307 4.641 4.350 -0.026 0.000 0.268 10 E C -2.522 174.090 176.600 0.020 0.000 0.885 10 E CA -2.271 54.085 56.400 -0.074 0.000 0.767 10 E CB 1.994 31.783 29.700 0.148 0.000 1.220 10 E HN 0.339 nan 8.360 nan 0.000 0.427 11 P HA 0.284 nan 4.420 nan 0.000 0.274 11 P C -1.296 176.056 177.300 0.086 0.000 1.231 11 P CA -0.161 62.961 63.100 0.037 0.000 0.790 11 P CB 1.248 32.962 31.700 0.024 0.000 0.951 12 A N 1.466 124.315 122.820 0.048 0.000 2.602 12 A HA 0.749 5.053 4.320 -0.026 0.000 0.290 12 A C -1.088 176.509 177.584 0.020 0.000 1.114 12 A CA -0.436 51.638 52.037 0.063 0.000 0.683 12 A CB 1.118 20.125 19.000 0.011 0.000 1.281 12 A HN 0.406 nan 8.150 nan 0.000 0.416 13 T N 1.104 115.678 114.554 0.032 0.000 2.848 13 T HA 0.488 4.823 4.350 -0.026 0.000 0.285 13 T C -0.633 174.078 174.700 0.019 0.000 0.995 13 T CA -0.344 61.768 62.100 0.020 0.000 0.970 13 T CB 1.133 70.019 68.868 0.030 0.000 0.976 13 T HN 0.840 nan 8.240 nan 0.000 0.441 14 L N 4.542 125.769 121.223 0.005 0.000 2.499 14 L HA 0.309 4.634 4.340 -0.026 0.000 0.273 14 L C 0.532 177.416 176.870 0.023 0.000 1.195 14 L CA 0.643 55.487 54.840 0.007 0.000 0.882 14 L CB -0.160 41.898 42.059 -0.003 0.000 1.133 14 L HN 0.749 nan 8.230 nan 0.000 0.483 15 I N 2.583 123.174 120.570 0.036 0.000 3.132 15 I HA 0.178 4.333 4.170 -0.026 0.000 0.255 15 I C 0.404 176.540 176.117 0.031 0.000 1.118 15 I CA 0.019 61.342 61.300 0.039 0.000 1.463 15 I CB 0.066 38.100 38.000 0.056 0.000 1.356 15 I HN 0.588 nan 8.210 nan 0.000 0.463 16 K N 1.171 121.592 120.400 0.034 0.000 2.561 16 K HA 0.553 4.858 4.320 -0.026 0.000 0.254 16 K C -1.587 175.031 176.600 0.029 0.000 0.942 16 K CA -0.542 55.761 56.287 0.027 0.000 0.818 16 K CB 2.143 34.659 32.500 0.027 0.000 1.306 16 K HN 0.060 nan 8.250 nan 0.000 0.435 17 A N 4.848 127.681 122.820 0.022 0.000 2.362 17 A HA 0.359 4.663 4.320 -0.026 0.000 0.276 17 A C 0.652 178.252 177.584 0.026 0.000 1.153 17 A CA -0.519 51.533 52.037 0.025 0.000 0.813 17 A CB 0.100 19.112 19.000 0.020 0.000 1.081 17 A HN 0.663 nan 8.150 nan 0.000 0.507 18 I N 0.983 121.570 120.570 0.029 0.000 2.729 18 I HA 0.134 4.289 4.170 -0.026 0.000 0.256 18 I C 0.824 176.953 176.117 0.021 0.000 1.115 18 I CA 1.374 62.687 61.300 0.022 0.000 1.446 18 I CB -0.962 37.050 38.000 0.020 0.000 1.176 18 I HN 0.884 nan 8.210 nan 0.000 0.446 19 D N -1.700 118.716 120.400 0.027 0.000 2.946 19 D HA 0.181 4.805 4.640 -0.026 0.000 0.337 19 D C 1.066 177.391 176.300 0.041 0.000 1.332 19 D CA 0.162 54.180 54.000 0.030 0.000 0.935 19 D CB 0.103 40.916 40.800 0.022 0.000 1.440 19 D HN -0.065 nan 8.370 nan 0.000 0.540 20 G N -0.785 108.042 108.800 0.045 0.000 2.450 20 G HA2 -0.117 3.827 3.960 -0.026 0.000 0.220 20 G HA3 -0.117 3.827 3.960 -0.026 0.000 0.220 20 G C 0.657 175.588 174.900 0.052 0.000 1.130 20 G CA 1.618 46.753 45.100 0.058 0.000 0.760 20 G HN 0.719 nan 8.290 nan 0.000 0.557 21 D N -1.543 118.881 120.400 0.040 0.000 2.513 21 D HA 0.171 4.795 4.640 -0.026 0.000 0.222 21 D C 0.177 176.503 176.300 0.043 0.000 1.210 21 D CA -0.152 53.873 54.000 0.040 0.000 0.825 21 D CB 0.063 40.885 40.800 0.036 0.000 1.037 21 D HN 0.016 nan 8.370 nan 0.000 0.506 22 T N 0.481 115.060 114.554 0.042 0.000 2.881 22 T HA 0.584 4.918 4.350 -0.026 0.000 0.291 22 T C -0.584 174.149 174.700 0.054 0.000 0.990 22 T CA -0.753 61.375 62.100 0.047 0.000 0.976 22 T CB 2.060 70.944 68.868 0.026 0.000 0.970 22 T HN 0.156 nan 8.240 nan 0.000 0.438 23 V N 0.584 120.547 119.914 0.081 0.000 2.841 23 V HA 0.797 4.901 4.120 -0.026 0.000 0.310 23 V C -0.927 175.243 176.094 0.127 0.000 1.090 23 V CA -1.340 61.006 62.300 0.078 0.000 0.930 23 V CB 2.158 34.009 31.823 0.048 0.000 1.014 23 V HN 0.681 nan 8.190 nan 0.000 0.425 24 K N 3.390 123.852 120.400 0.103 0.000 2.253 24 K HA 0.770 5.074 4.320 -0.026 0.000 0.277 24 K C -1.064 175.613 176.600 0.128 0.000 1.053 24 K CA -0.303 56.060 56.287 0.127 0.000 0.892 24 K CB 0.817 33.367 32.500 0.084 0.000 1.102 24 K HN 0.835 nan 8.250 nan 0.000 0.469 25 L N 3.136 124.480 121.223 0.202 0.000 2.301 25 L HA 0.572 4.896 4.340 -0.026 0.000 0.264 25 L C -0.480 176.512 176.870 0.204 0.000 1.016 25 L CA -1.524 53.408 54.840 0.153 0.000 0.821 25 L CB 1.638 43.727 42.059 0.050 0.000 1.346 25 L HN 0.525 nan 8.230 nan 0.000 0.429 26 M N 2.098 121.793 119.600 0.159 0.000 2.080 26 M HA 0.318 4.783 4.480 -0.026 0.000 0.350 26 M C -1.480 174.964 176.300 0.240 0.000 1.173 26 M CA -0.132 55.269 55.300 0.169 0.000 1.052 26 M CB 0.225 32.883 32.600 0.097 0.000 1.577 26 M HN 0.341 nan 8.290 nan 0.000 0.455 27 Y N 4.370 124.759 120.300 0.149 0.000 2.354 27 Y HA 0.426 4.961 4.550 -0.025 0.000 0.330 27 Y C -0.338 175.654 175.900 0.153 0.000 1.011 27 Y CA -0.949 57.255 58.100 0.173 0.000 1.099 27 Y CB 1.000 39.660 38.460 0.333 0.000 1.179 27 Y HN 0.719 nan 8.280 nan 0.000 0.442 28 K N 4.698 124.829 120.400 -0.449 0.000 3.278 28 K HA -0.169 4.136 4.320 -0.026 0.000 0.270 28 K C 0.915 177.454 176.600 -0.103 0.000 0.955 28 K CA 1.331 57.420 56.287 -0.330 0.000 0.723 28 K CB -1.543 30.676 32.500 -0.468 0.000 1.382 28 K HN 1.466 nan 8.250 nan 0.000 0.461 29 G N -1.427 107.349 108.800 -0.039 0.000 2.220 29 G HA2 -0.357 3.588 3.960 -0.026 0.000 0.269 29 G HA3 -0.357 3.588 3.960 -0.026 0.000 0.269 29 G C -0.082 174.841 174.900 0.038 0.000 0.977 29 G CA 0.730 45.833 45.100 0.004 0.000 0.634 29 G HN 0.380 nan 8.290 nan 0.000 0.539 30 Q N 0.242 120.084 119.800 0.070 0.000 2.301 30 Q HA 0.505 4.829 4.340 -0.026 0.000 0.267 30 Q C -2.753 173.329 176.000 0.136 0.000 1.035 30 Q CA -1.976 53.884 55.803 0.095 0.000 0.856 30 Q CB 2.229 31.030 28.738 0.105 0.000 1.337 30 Q HN 0.193 nan 8.270 nan 0.000 0.450 31 P HA 0.318 nan 4.420 nan 0.000 0.280 31 P C -0.835 176.547 177.300 0.137 0.000 1.244 31 P CA -0.176 62.998 63.100 0.122 0.000 0.784 31 P CB 0.686 32.435 31.700 0.082 0.000 0.913 32 M N 1.624 121.331 119.600 0.179 0.000 2.421 32 M HA 0.362 4.826 4.480 -0.026 0.000 0.287 32 M C -1.307 175.074 176.300 0.135 0.000 1.183 32 M CA -0.237 55.139 55.300 0.127 0.000 0.916 32 M CB 2.063 34.751 32.600 0.146 0.000 1.701 32 M HN 0.082 nan 8.290 nan 0.000 0.470 33 T N 3.786 118.351 114.554 0.018 0.000 2.806 33 T HA 0.555 4.890 4.350 -0.026 0.000 0.290 33 T C -1.137 173.531 174.700 -0.054 0.000 0.966 33 T CA 0.087 62.216 62.100 0.047 0.000 1.060 33 T CB 0.170 69.049 68.868 0.020 0.000 0.927 33 T HN 0.355 nan 8.240 nan 0.000 0.485 34 F N 1.895 121.841 119.950 -0.007 0.000 2.480 34 F HA 0.626 5.136 4.527 -0.027 0.000 0.329 34 F C 0.411 176.196 175.800 -0.025 0.000 1.091 34 F CA -1.227 56.753 58.000 -0.033 0.000 0.972 34 F CB 1.694 40.643 39.000 -0.085 0.000 1.150 34 F HN 0.276 nan 8.300 nan 0.000 0.467 35 R N 3.240 123.810 120.500 0.117 0.000 2.338 35 R HA 0.510 4.834 4.340 -0.026 0.000 0.317 35 R C -1.484 174.855 176.300 0.064 0.000 0.968 35 R CA -0.404 55.739 56.100 0.072 0.000 0.849 35 R CB 0.497 30.824 30.300 0.045 0.000 1.128 35 R HN 0.726 nan 8.270 nan 0.000 0.448 36 L N 5.772 127.023 121.223 0.047 0.000 2.477 36 L HA 0.142 4.467 4.340 -0.026 0.000 0.272 36 L C 0.371 177.241 176.870 -0.001 0.000 1.157 36 L CA -0.120 54.731 54.840 0.018 0.000 0.889 36 L CB 0.310 42.388 42.059 0.031 0.000 1.158 36 L HN 0.545 nan 8.230 nan 0.000 0.473 37 L N 5.349 126.519 121.223 -0.089 0.000 2.485 37 L HA -0.035 4.290 4.340 -0.026 0.000 0.275 37 L C 1.147 178.036 176.870 0.032 0.000 1.207 37 L CA 0.098 54.865 54.840 -0.121 0.000 0.855 37 L CB 0.407 42.160 42.059 -0.509 0.000 1.114 37 L HN 0.685 nan 8.230 nan 0.000 0.485 38 L N 1.545 122.815 121.223 0.079 0.000 5.051 38 L HA -0.204 4.120 4.340 -0.026 0.000 0.432 38 L C -0.131 176.805 176.870 0.109 0.000 1.055 38 L CA 0.519 55.432 54.840 0.122 0.000 1.095 38 L CB -1.981 40.198 42.059 0.200 0.000 1.957 38 L HN 0.575 nan 8.230 nan 0.000 0.727 39 V N -3.794 116.176 119.914 0.092 0.000 2.914 39 V HA 0.792 4.896 4.120 -0.026 0.000 0.314 39 V C -0.557 175.574 176.094 0.063 0.000 1.084 39 V CA -0.659 61.687 62.300 0.076 0.000 0.963 39 V CB 2.668 34.530 31.823 0.065 0.000 1.025 39 V HN 0.137 nan 8.190 nan 0.000 0.432 40 D N 2.204 122.633 120.400 0.050 0.000 2.471 40 D HA 0.625 5.249 4.640 -0.026 0.000 0.245 40 D C -0.049 176.254 176.300 0.005 0.000 1.116 40 D CA -0.070 53.950 54.000 0.035 0.000 0.853 40 D CB 1.826 42.650 40.800 0.040 0.000 1.123 40 D HN 1.075 nan 8.370 nan 0.000 0.540 41 T N 0.166 114.723 114.554 0.004 0.000 2.934 41 T HA 0.662 4.996 4.350 -0.026 0.000 0.283 41 T C -2.510 172.184 174.700 -0.011 0.000 1.005 41 T CA -2.170 59.921 62.100 -0.015 0.000 1.041 41 T CB 1.490 70.357 68.868 -0.002 0.000 1.042 41 T HN -0.037 nan 8.240 nan 0.000 0.505 42 P HA 0.414 nan 4.420 nan 0.000 0.272 42 P C -0.446 176.860 177.300 0.011 0.000 1.223 42 P CA -0.311 62.788 63.100 -0.002 0.000 0.784 42 P CB 0.353 32.063 31.700 0.016 0.000 0.923 43 E N -0.207 119.999 120.200 0.011 0.000 2.248 43 E HA 0.349 4.683 4.350 -0.026 0.000 0.272 43 E C 0.709 177.321 176.600 0.020 0.000 1.008 43 E CA -0.134 56.278 56.400 0.020 0.000 0.856 43 E CB 0.571 30.290 29.700 0.031 0.000 1.120 43 E HN 0.434 nan 8.360 nan 0.000 0.397 44 T N -1.025 113.542 114.554 0.020 0.000 3.040 44 T HA 0.234 4.568 4.350 -0.026 0.000 0.266 44 T C 1.047 175.757 174.700 0.017 0.000 1.005 44 T CA -0.320 61.789 62.100 0.015 0.000 0.906 44 T CB 0.242 69.117 68.868 0.012 0.000 1.082 44 T HN 0.022 nan 8.240 nan 0.000 0.531 45 K N 1.123 121.538 120.400 0.024 0.000 2.035 45 K HA 0.154 4.458 4.320 -0.026 0.000 0.213 45 K C 0.915 177.528 176.600 0.023 0.000 1.027 45 K CA 0.301 56.595 56.287 0.011 0.000 0.950 45 K CB -1.093 31.406 32.500 -0.001 0.000 0.790 45 K HN 0.430 nan 8.250 nan 0.000 0.448 46 H N 2.425 121.481 119.070 -0.024 0.000 3.193 46 H HA -0.077 4.474 4.556 -0.009 0.000 0.306 46 H C -1.695 173.622 175.328 -0.018 0.000 0.960 46 H CA -0.375 55.659 56.048 -0.023 0.000 1.375 46 H CB 0.845 30.593 29.762 -0.023 0.000 1.321 46 H HN -0.009 nan 8.280 nan 0.000 0.578 47 P HA -0.113 nan 4.420 nan 0.000 0.214 47 P C -0.310 177.116 177.300 0.210 0.000 1.163 47 P CA 1.757 64.893 63.100 0.059 0.000 0.883 47 P CB 0.223 31.896 31.700 -0.045 0.000 0.788 48 K N 0.370 121.063 120.400 0.488 0.000 2.250 48 K HA 0.398 4.702 4.320 -0.026 0.000 0.280 48 K C 0.213 176.845 176.600 0.053 0.000 1.098 48 K CA -0.343 56.061 56.287 0.194 0.000 0.916 48 K CB 1.302 33.845 32.500 0.072 0.000 1.209 48 K HN -0.039 nan 8.250 nan 0.000 0.461 49 K N 0.806 121.230 120.400 0.040 0.000 7.419 49 K HA -0.065 4.239 4.320 -0.026 0.000 0.211 49 K C 0.586 177.202 176.600 0.026 0.000 1.845 49 K CA 0.262 56.551 56.287 0.003 0.000 1.070 49 K CB -1.135 31.370 32.500 0.007 0.000 1.269 49 K HN 0.762 nan 8.250 nan 0.000 0.401 50 G N 0.444 109.278 108.800 0.056 0.000 2.578 50 G HA2 -0.219 3.726 3.960 -0.026 0.000 0.232 50 G HA3 -0.219 3.726 3.960 -0.026 0.000 0.232 50 G C -0.966 173.947 174.900 0.022 0.000 1.176 50 G CA -0.222 44.898 45.100 0.033 0.000 0.968 50 G HN 0.474 nan 8.290 nan 0.000 0.583 51 V N 2.919 122.835 119.914 0.003 0.000 2.318 51 V HA 0.434 4.539 4.120 -0.026 0.000 0.271 51 V C 0.631 176.714 176.094 -0.018 0.000 1.030 51 V CA -0.134 62.163 62.300 -0.005 0.000 0.844 51 V CB 0.504 32.319 31.823 -0.014 0.000 1.015 51 V HN 0.679 nan 8.190 nan 0.000 0.460 52 E N 3.526 123.718 120.200 -0.013 0.000 2.397 52 E HA 0.272 4.606 4.350 -0.026 0.000 0.254 52 E C -0.068 176.508 176.600 -0.040 0.000 1.231 52 E CA -0.868 55.518 56.400 -0.023 0.000 0.954 52 E CB 0.888 30.579 29.700 -0.015 0.000 1.024 52 E HN 0.309 nan 8.360 nan 0.000 0.481 53 K N 0.994 121.360 120.400 -0.056 0.000 2.447 53 K HA -0.061 4.243 4.320 -0.026 0.000 0.281 53 K C -0.717 175.869 176.600 -0.025 0.000 1.031 53 K CA 0.520 56.724 56.287 -0.140 0.000 1.019 53 K CB -0.084 32.334 32.500 -0.135 0.000 0.918 53 K HN 0.595 nan 8.250 nan 0.000 0.476 54 Y N -0.095 120.171 120.300 -0.058 0.000 4.936 54 Y HA -0.302 4.227 4.550 -0.035 0.000 0.260 54 Y C 1.440 177.311 175.900 -0.049 0.000 0.928 54 Y CA 1.080 59.142 58.100 -0.062 0.000 1.869 54 Y CB -2.037 36.362 38.460 -0.101 0.000 1.344 54 Y HN 0.851 nan 8.280 nan 0.000 0.521 55 G N 0.334 109.171 108.800 0.061 0.000 2.514 55 G HA2 -0.241 3.703 3.960 -0.026 0.000 0.217 55 G HA3 -0.241 3.703 3.960 -0.026 0.000 0.217 55 G C -0.481 174.443 174.900 0.040 0.000 1.198 55 G CA 1.771 46.894 45.100 0.038 0.000 0.780 55 G HN 0.401 nan 8.290 nan 0.000 0.565 56 P HA -0.002 nan 4.420 nan 0.000 0.217 56 P C 1.480 178.815 177.300 0.058 0.000 1.150 56 P CA 1.315 64.432 63.100 0.029 0.000 0.832 56 P CB 0.048 31.752 31.700 0.006 0.000 0.787 57 E N -0.287 119.960 120.200 0.078 0.000 2.077 57 E HA -0.142 4.192 4.350 -0.026 0.000 0.193 57 E C 2.146 178.824 176.600 0.130 0.000 0.989 57 E CA 1.618 58.090 56.400 0.120 0.000 0.800 57 E CB -1.145 28.668 29.700 0.189 0.000 0.746 57 E HN 0.134 nan 8.360 nan 0.000 0.452 58 A N 0.359 123.238 122.820 0.098 0.000 1.898 58 A HA -0.156 4.148 4.320 -0.026 0.000 0.216 58 A C 2.266 179.924 177.584 0.123 0.000 1.181 58 A CA 1.776 53.859 52.037 0.078 0.000 0.620 58 A CB -0.537 18.481 19.000 0.030 0.000 0.819 58 A HN 0.280 nan 8.150 nan 0.000 0.442 59 S N 0.646 116.401 115.700 0.092 0.000 2.383 59 S HA 0.044 4.499 4.470 -0.026 0.000 0.227 59 S C 2.141 176.796 174.600 0.092 0.000 1.026 59 S CA 1.032 59.280 58.200 0.080 0.000 0.981 59 S CB -0.521 62.710 63.200 0.051 0.000 0.818 59 S HN 0.776 nan 8.310 nan 0.000 0.472 60 A N 1.137 124.018 122.820 0.101 0.000 1.968 60 A HA 0.117 4.421 4.320 -0.026 0.000 0.217 60 A C 1.850 179.496 177.584 0.103 0.000 1.169 60 A CA 0.886 52.972 52.037 0.082 0.000 0.638 60 A CB -0.842 18.202 19.000 0.073 0.000 0.812 60 A HN 0.456 nan 8.150 nan 0.000 0.446 61 F N 1.226 121.184 119.950 0.013 0.000 2.075 61 F HA -0.179 4.334 4.527 -0.024 0.000 0.297 61 F C 2.558 178.359 175.800 0.003 0.000 1.113 61 F CA 2.385 60.390 58.000 0.009 0.000 1.218 61 F CB -0.496 38.510 39.000 0.010 0.000 0.984 61 F HN 0.206 nan 8.300 nan 0.000 0.472 62 T N 0.677 115.375 114.554 0.240 0.000 2.684 62 T HA -0.270 4.064 4.350 -0.026 0.000 0.267 62 T C 1.964 176.667 174.700 0.006 0.000 1.036 62 T CA 1.831 64.001 62.100 0.117 0.000 1.148 62 T CB -0.386 68.555 68.868 0.121 0.000 0.863 62 T HN 0.290 nan 8.240 nan 0.000 0.436 63 K N 0.888 121.295 120.400 0.012 0.000 1.991 63 K HA -0.204 4.100 4.320 -0.026 0.000 0.212 63 K C 2.217 178.786 176.600 -0.051 0.000 1.049 63 K CA 1.547 57.827 56.287 -0.011 0.000 0.932 63 K CB -0.078 32.425 32.500 0.006 0.000 0.717 63 K HN 0.019 nan 8.250 nan 0.000 0.441 64 K N 0.750 121.101 120.400 -0.081 0.000 2.032 64 K HA -0.118 4.186 4.320 -0.026 0.000 0.209 64 K C 2.081 178.586 176.600 -0.158 0.000 1.048 64 K CA 2.003 58.220 56.287 -0.116 0.000 0.927 64 K CB -0.303 32.112 32.500 -0.142 0.000 0.712 64 K HN 0.272 nan 8.250 nan 0.000 0.441 65 M N -0.099 119.353 119.600 -0.247 0.000 2.108 65 M HA -0.180 4.284 4.480 -0.026 0.000 0.261 65 M C 1.513 177.740 176.300 -0.122 0.000 1.066 65 M CA 1.625 56.782 55.300 -0.238 0.000 1.107 65 M CB 0.013 32.422 32.600 -0.318 0.000 1.356 65 M HN 0.103 nan 8.290 nan 0.000 0.406 66 L N -1.063 120.108 121.223 -0.087 0.000 2.162 66 L HA -0.080 4.244 4.340 -0.026 0.000 0.205 66 L C 2.123 178.967 176.870 -0.044 0.000 1.086 66 L CA 0.859 55.666 54.840 -0.054 0.000 0.778 66 L CB -0.517 41.519 42.059 -0.039 0.000 0.928 66 L HN 0.275 nan 8.230 nan 0.000 0.446 67 E N 0.492 120.665 120.200 -0.046 0.000 2.204 67 E HA -0.156 4.178 4.350 -0.026 0.000 0.194 67 E C 1.116 177.695 176.600 -0.036 0.000 0.989 67 E CA 0.862 57.242 56.400 -0.034 0.000 0.824 67 E CB 0.095 29.776 29.700 -0.031 0.000 0.756 67 E HN 0.494 nan 8.360 nan 0.000 0.477 68 N N -0.433 118.237 118.700 -0.049 0.000 2.270 68 N HA 0.142 4.867 4.740 -0.026 0.000 0.198 68 N C -0.652 174.835 175.510 -0.039 0.000 1.117 68 N CA -0.329 52.694 53.050 -0.045 0.000 0.845 68 N CB 0.963 39.415 38.487 -0.059 0.000 0.980 68 N HN -0.009 nan 8.380 nan 0.000 0.486 69 A N 0.692 123.491 122.820 -0.036 0.000 2.340 69 A HA 0.234 4.538 4.320 -0.026 0.000 0.268 69 A C 1.002 178.576 177.584 -0.017 0.000 1.100 69 A CA -0.379 51.642 52.037 -0.026 0.000 0.803 69 A CB 0.769 19.754 19.000 -0.024 0.000 1.043 69 A HN 0.133 nan 8.150 nan 0.000 0.488 70 K N 0.443 120.835 120.400 -0.013 0.000 2.031 70 K HA -0.050 4.254 4.320 -0.026 0.000 0.205 70 K C -0.050 176.545 176.600 -0.007 0.000 1.049 70 K CA 1.501 57.782 56.287 -0.009 0.000 0.939 70 K CB -0.143 32.352 32.500 -0.007 0.000 0.717 70 K HN 0.781 nan 8.250 nan 0.000 0.438 71 K N 0.467 120.863 120.400 -0.006 0.000 2.468 71 K HA 0.470 4.774 4.320 -0.026 0.000 0.252 71 K C -1.025 175.575 176.600 -0.001 0.000 0.932 71 K CA -0.531 55.753 56.287 -0.004 0.000 0.794 71 K CB 1.974 34.471 32.500 -0.005 0.000 1.241 71 K HN -0.150 nan 8.250 nan 0.000 0.428 72 I N 1.954 122.520 120.570 -0.006 0.000 2.412 72 I HA 0.318 4.472 4.170 -0.026 0.000 0.296 72 I C -0.545 175.563 176.117 -0.014 0.000 0.987 72 I CA -0.626 60.669 61.300 -0.009 0.000 1.180 72 I CB 1.888 39.869 38.000 -0.032 0.000 1.340 72 I HN 0.653 nan 8.210 nan 0.000 0.455 73 E N 4.573 124.774 120.200 0.002 0.000 2.288 73 E HA 0.566 4.900 4.350 -0.026 0.000 0.268 73 E C -1.257 175.326 176.600 -0.028 0.000 0.885 73 E CA -0.884 55.505 56.400 -0.018 0.000 0.767 73 E CB 3.047 32.721 29.700 -0.043 0.000 1.220 73 E HN 0.419 nan 8.360 nan 0.000 0.427 74 V N -0.638 119.197 119.914 -0.132 0.000 2.547 74 V HA 0.570 4.675 4.120 -0.026 0.000 0.299 74 V C -0.381 175.600 176.094 -0.188 0.000 1.040 74 V CA -0.662 61.471 62.300 -0.279 0.000 0.913 74 V CB 1.651 33.067 31.823 -0.678 0.000 0.992 74 V HN 0.770 nan 8.190 nan 0.000 0.449 75 E N 3.272 123.421 120.200 -0.085 0.000 2.235 75 E HA 0.469 4.804 4.350 -0.026 0.000 0.252 75 E C -1.344 175.277 176.600 0.036 0.000 0.886 75 E CA -0.661 55.787 56.400 0.080 0.000 0.767 75 E CB 1.111 31.067 29.700 0.427 0.000 1.205 75 E HN 0.704 nan 8.360 nan 0.000 0.421 76 F N 2.338 122.375 119.950 0.146 0.000 2.459 76 F HA 0.097 4.609 4.527 -0.026 0.000 0.346 76 F C 1.365 177.249 175.800 0.141 0.000 1.128 76 F CA 0.094 58.160 58.000 0.110 0.000 1.268 76 F CB 0.627 39.688 39.000 0.102 0.000 1.161 76 F HN 0.500 nan 8.300 nan 0.000 0.583 77 D N 0.893 121.463 120.400 0.284 0.000 2.496 77 D HA 0.183 4.807 4.640 -0.026 0.000 0.283 77 D C 0.600 177.002 176.300 0.170 0.000 1.214 77 D CA -0.204 53.928 54.000 0.220 0.000 1.089 77 D CB 0.871 41.758 40.800 0.146 0.000 1.141 77 D HN 0.441 nan 8.370 nan 0.000 0.580 78 K N -0.567 119.903 120.400 0.117 0.000 2.393 78 K HA 0.268 4.572 4.320 -0.026 0.000 0.193 78 K C 1.041 177.677 176.600 0.061 0.000 1.026 78 K CA -0.235 56.103 56.287 0.085 0.000 1.064 78 K CB 0.684 33.223 32.500 0.065 0.000 0.833 78 K HN 0.238 nan 8.250 nan 0.000 0.521 79 G N 1.606 110.444 108.800 0.062 0.000 2.641 79 G HA2 0.048 3.992 3.960 -0.026 0.000 0.239 79 G HA3 0.048 3.992 3.960 -0.026 0.000 0.239 79 G C -0.628 174.287 174.900 0.024 0.000 1.402 79 G CA -0.638 44.487 45.100 0.042 0.000 1.046 79 G HN 0.171 nan 8.290 nan 0.000 0.565 80 Q N -0.416 119.389 119.800 0.008 0.000 2.395 80 Q HA 0.195 4.520 4.340 -0.026 0.000 0.271 80 Q C 0.076 176.077 176.000 0.001 0.000 1.026 80 Q CA -0.052 55.742 55.803 -0.015 0.000 0.900 80 Q CB 0.855 29.577 28.738 -0.027 0.000 1.266 80 Q HN 0.355 nan 8.270 nan 0.000 0.430 81 R N 0.624 121.100 120.500 -0.040 0.000 2.334 81 R HA 0.124 4.449 4.340 -0.026 0.000 0.212 81 R C 0.366 176.679 176.300 0.022 0.000 0.897 81 R CA 0.522 56.611 56.100 -0.019 0.000 1.056 81 R CB 0.393 30.476 30.300 -0.362 0.000 1.046 81 R HN 0.882 nan 8.270 nan 0.000 0.513 82 T N -0.872 113.664 114.554 -0.029 0.000 2.909 82 T HA 0.410 4.745 4.350 -0.026 0.000 0.299 82 T C -0.570 174.109 174.700 -0.035 0.000 1.073 82 T CA -1.022 61.052 62.100 -0.043 0.000 0.999 82 T CB 2.742 71.568 68.868 -0.069 0.000 1.098 82 T HN 0.014 nan 8.240 nan 0.000 0.477 83 D N 1.115 121.503 120.400 -0.020 0.000 2.511 83 D HA 0.222 4.846 4.640 -0.026 0.000 0.276 83 D C 1.334 177.600 176.300 -0.056 0.000 1.220 83 D CA -0.984 53.006 54.000 -0.018 0.000 1.077 83 D CB 0.705 41.533 40.800 0.046 0.000 1.126 83 D HN 0.754 nan 8.370 nan 0.000 0.583 84 K N -0.922 119.403 120.400 -0.125 0.000 2.442 84 K HA -0.147 4.158 4.320 -0.026 0.000 0.198 84 K C 0.644 177.015 176.600 -0.381 0.000 1.042 84 K CA 0.896 57.020 56.287 -0.272 0.000 0.958 84 K CB -0.456 31.810 32.500 -0.390 0.000 0.766 84 K HN 0.446 nan 8.250 nan 0.000 0.474 85 Y N 0.385 120.663 120.300 -0.037 0.000 2.457 85 Y HA 0.220 4.755 4.550 -0.025 0.000 0.263 85 Y C 1.404 177.280 175.900 -0.039 0.000 1.164 85 Y CA 0.295 58.376 58.100 -0.031 0.000 1.274 85 Y CB 1.020 39.465 38.460 -0.023 0.000 1.097 85 Y HN 0.372 nan 8.280 nan 0.000 0.523 86 G N 0.825 109.647 108.800 0.037 0.000 2.157 86 G HA2 -0.279 3.665 3.960 -0.026 0.000 0.248 86 G HA3 -0.279 3.665 3.960 -0.026 0.000 0.248 86 G C 0.176 175.058 174.900 -0.030 0.000 0.979 86 G CA -0.452 44.647 45.100 -0.003 0.000 0.650 86 G HN 0.311 nan 8.290 nan 0.000 0.529 87 R N 0.494 120.988 120.500 -0.010 0.000 2.357 87 R HA 0.521 4.845 4.340 -0.026 0.000 0.296 87 R C 1.089 177.289 176.300 -0.167 0.000 1.052 87 R CA 0.025 56.072 56.100 -0.088 0.000 0.988 87 R CB 0.996 31.285 30.300 -0.018 0.000 1.025 87 R HN 0.287 nan 8.270 nan 0.000 0.469 88 G N 2.621 111.161 108.800 -0.433 0.000 2.491 88 G HA2 0.216 4.161 3.960 -0.026 0.000 0.238 88 G HA3 0.216 4.161 3.960 -0.026 0.000 0.238 88 G C -0.329 174.502 174.900 -0.115 0.000 1.277 88 G CA -0.516 44.309 45.100 -0.459 0.000 0.851 88 G HN 0.376 nan 8.290 nan 0.000 0.573 89 L N 1.805 123.087 121.223 0.098 0.000 2.294 89 L HA 0.669 4.993 4.340 -0.026 0.000 0.283 89 L C 0.389 177.276 176.870 0.028 0.000 1.015 89 L CA -0.387 54.495 54.840 0.069 0.000 0.831 89 L CB 1.199 43.287 42.059 0.049 0.000 1.217 89 L HN 0.739 nan 8.230 nan 0.000 0.420 90 A N 2.439 125.208 122.820 -0.084 0.000 2.581 90 A HA 0.747 5.052 4.320 -0.026 0.000 0.290 90 A C -1.999 175.394 177.584 -0.318 0.000 1.119 90 A CA -0.520 51.356 52.037 -0.268 0.000 0.670 90 A CB 1.051 19.837 19.000 -0.356 0.000 1.280 90 A HN 0.398 nan 8.150 nan 0.000 0.425 91 Y N 0.009 120.292 120.300 -0.028 0.000 2.341 91 Y HA 0.579 5.113 4.550 -0.027 0.000 0.340 91 Y C -0.095 175.721 175.900 -0.140 0.000 0.997 91 Y CA -0.623 57.448 58.100 -0.048 0.000 1.149 91 Y CB 1.067 39.595 38.460 0.114 0.000 1.171 91 Y HN 0.426 nan 8.280 nan 0.000 0.494 92 L N 4.500 125.658 121.223 -0.109 0.000 2.309 92 L HA 0.433 4.758 4.340 -0.026 0.000 0.282 92 L C -1.134 175.580 176.870 -0.259 0.000 1.036 92 L CA -1.264 53.493 54.840 -0.139 0.000 0.806 92 L CB 0.440 42.418 42.059 -0.135 0.000 1.220 92 L HN 0.482 nan 8.230 nan 0.000 0.429 93 Y N 2.084 122.348 120.300 -0.059 0.000 2.376 93 Y HA 0.703 5.238 4.550 -0.024 0.000 0.340 93 Y C 0.146 176.015 175.900 -0.051 0.000 0.965 93 Y CA -0.927 57.146 58.100 -0.046 0.000 1.078 93 Y CB 1.970 40.400 38.460 -0.051 0.000 1.193 93 Y HN 0.619 nan 8.280 nan 0.000 0.452 94 A N 2.544 125.412 122.820 0.079 0.000 2.267 94 A HA 0.495 4.799 4.320 -0.026 0.000 0.315 94 A C -0.379 177.230 177.584 0.041 0.000 1.297 94 A CA -0.675 51.381 52.037 0.031 0.000 0.865 94 A CB 0.095 19.087 19.000 -0.015 0.000 1.165 94 A HN 0.912 nan 8.150 nan 0.000 0.513 95 D N 2.054 122.472 120.400 0.031 0.000 2.701 95 D HA -0.216 4.408 4.640 -0.026 0.000 0.235 95 D C 1.193 177.516 176.300 0.040 0.000 1.155 95 D CA 2.504 56.517 54.000 0.022 0.000 0.649 95 D CB -1.188 39.616 40.800 0.006 0.000 1.050 95 D HN 1.886 nan 8.370 nan 0.000 0.425 96 G N -0.955 107.890 108.800 0.074 0.000 2.179 96 G HA2 -0.380 3.565 3.960 -0.026 0.000 0.260 96 G HA3 -0.380 3.565 3.960 -0.026 0.000 0.260 96 G C 0.240 175.252 174.900 0.187 0.000 0.977 96 G CA 0.787 45.941 45.100 0.090 0.000 0.641 96 G HN 0.444 nan 8.290 nan 0.000 0.533 97 K N 0.205 120.700 120.400 0.158 0.000 2.235 97 K HA 0.628 4.933 4.320 -0.026 0.000 0.266 97 K C 0.477 177.085 176.600 0.014 0.000 0.980 97 K CA -0.588 55.762 56.287 0.105 0.000 0.849 97 K CB 1.449 33.979 32.500 0.050 0.000 1.098 97 K HN 0.209 nan 8.250 nan 0.000 0.445 98 M N 4.782 124.294 119.600 -0.147 0.000 2.364 98 M HA -0.038 4.426 4.480 -0.026 0.000 0.342 98 M C 0.496 176.670 176.300 -0.210 0.000 1.601 98 M CA 0.086 55.078 55.300 -0.514 0.000 1.156 98 M CB 0.485 32.741 32.600 -0.572 0.000 1.912 98 M HN 0.528 nan 8.290 nan 0.000 0.460 99 V N 4.786 124.596 119.914 -0.174 0.000 2.392 99 V HA -0.318 3.786 4.120 -0.026 0.000 0.249 99 V C 1.615 177.720 176.094 0.018 0.000 1.059 99 V CA 2.178 64.469 62.300 -0.014 0.000 1.051 99 V CB -1.049 30.769 31.823 -0.008 0.000 0.658 99 V HN 0.813 nan 8.190 nan 0.000 0.455 100 N N 0.177 118.858 118.700 -0.032 0.000 2.120 100 N HA -0.166 4.558 4.740 -0.026 0.000 0.188 100 N C 1.895 177.426 175.510 0.034 0.000 1.024 100 N CA 1.292 54.362 53.050 0.033 0.000 0.852 100 N CB -0.369 38.181 38.487 0.105 0.000 1.003 100 N HN 0.490 nan 8.380 nan 0.000 0.424 101 E N 0.978 121.184 120.200 0.009 0.000 2.072 101 E HA -0.034 4.300 4.350 -0.026 0.000 0.190 101 E C 1.796 178.414 176.600 0.030 0.000 0.982 101 E CA 0.867 57.291 56.400 0.040 0.000 0.803 101 E CB -0.143 29.603 29.700 0.076 0.000 0.755 101 E HN 0.289 nan 8.360 nan 0.000 0.453 102 A N 1.476 124.330 122.820 0.056 0.000 1.917 102 A HA -0.194 4.110 4.320 -0.026 0.000 0.219 102 A C 2.446 179.998 177.584 -0.053 0.000 1.182 102 A CA 1.514 53.612 52.037 0.102 0.000 0.633 102 A CB -0.832 18.336 19.000 0.279 0.000 0.819 102 A HN 0.312 nan 8.150 nan 0.000 0.448 103 L N -0.826 120.356 121.223 -0.067 0.000 2.046 103 L HA -0.161 4.163 4.340 -0.026 0.000 0.208 103 L C 2.543 179.300 176.870 -0.188 0.000 1.077 103 L CA 1.124 55.809 54.840 -0.258 0.000 0.747 103 L CB -0.429 41.567 42.059 -0.105 0.000 0.896 103 L HN 0.266 nan 8.230 nan 0.000 0.432 104 V N -0.407 119.469 119.914 -0.065 0.000 2.358 104 V HA -0.241 3.863 4.120 -0.026 0.000 0.246 104 V C 2.609 178.698 176.094 -0.008 0.000 1.047 104 V CA 1.611 63.908 62.300 -0.005 0.000 1.035 104 V CB -0.535 31.307 31.823 0.032 0.000 0.658 104 V HN 0.397 nan 8.190 nan 0.000 0.452 105 R N 0.534 121.012 120.500 -0.036 0.000 2.159 105 R HA -0.130 4.194 4.340 -0.026 0.000 0.237 105 R C 1.984 178.256 176.300 -0.046 0.000 1.131 105 R CA 1.411 57.490 56.100 -0.035 0.000 0.982 105 R CB -0.339 29.947 30.300 -0.023 0.000 0.868 105 R HN 0.438 nan 8.270 nan 0.000 0.453 106 Q N -0.753 118.976 119.800 -0.119 0.000 2.360 106 Q HA 0.205 4.529 4.340 -0.026 0.000 0.202 106 Q C 0.667 176.578 176.000 -0.148 0.000 0.915 106 Q CA 0.735 56.441 55.803 -0.162 0.000 0.943 106 Q CB 0.702 29.218 28.738 -0.371 0.000 1.064 106 Q HN 0.577 nan 8.270 nan 0.000 0.511 107 G N 1.202 109.968 108.800 -0.058 0.000 2.153 107 G HA2 -0.268 3.676 3.960 -0.026 0.000 0.252 107 G HA3 -0.268 3.676 3.960 -0.026 0.000 0.252 107 G C 0.582 175.280 174.900 -0.335 0.000 0.994 107 G CA 0.419 45.475 45.100 -0.073 0.000 0.698 107 G HN 0.424 nan 8.290 nan 0.000 0.521 108 L N -0.421 120.624 121.223 -0.297 0.000 2.628 108 L HA 0.622 4.946 4.340 -0.026 0.000 0.229 108 L C 1.146 177.891 176.870 -0.208 0.000 1.137 108 L CA 0.654 55.315 54.840 -0.299 0.000 0.909 108 L CB 0.128 41.985 42.059 -0.337 0.000 1.137 108 L HN 0.619 nan 8.230 nan 0.000 0.470 109 A N -0.249 122.472 122.820 -0.165 0.000 2.589 109 A HA 0.588 4.892 4.320 -0.026 0.000 0.296 109 A C -1.144 176.430 177.584 -0.017 0.000 1.062 109 A CA -0.691 51.293 52.037 -0.088 0.000 0.686 109 A CB 1.378 20.352 19.000 -0.044 0.000 1.282 109 A HN -0.005 nan 8.150 nan 0.000 0.404 110 K N 0.515 120.918 120.400 0.004 0.000 2.110 110 K HA 0.581 4.886 4.320 -0.026 0.000 0.263 110 K C -0.588 176.077 176.600 0.108 0.000 0.975 110 K CA -0.629 55.725 56.287 0.111 0.000 0.895 110 K CB 1.871 34.416 32.500 0.075 0.000 1.060 110 K HN 0.429 nan 8.250 nan 0.000 0.448 111 V N 3.243 123.236 119.914 0.132 0.000 2.479 111 V HA 0.078 4.182 4.120 -0.026 0.000 0.281 111 V C 0.531 176.677 176.094 0.086 0.000 1.031 111 V CA -0.343 62.014 62.300 0.095 0.000 1.038 111 V CB 0.601 32.468 31.823 0.074 0.000 0.981 111 V HN 0.920 nan 8.190 nan 0.000 0.478 112 A N 4.944 127.814 122.820 0.083 0.000 2.475 112 A HA 0.175 4.479 4.320 -0.026 0.000 0.239 112 A C -0.206 177.416 177.584 0.063 0.000 1.087 112 A CA -0.071 52.022 52.037 0.094 0.000 0.779 112 A CB -0.149 18.916 19.000 0.109 0.000 1.036 112 A HN 0.748 nan 8.150 nan 0.000 0.506 113 Y N 1.226 121.484 120.300 -0.069 0.000 2.677 113 Y HA 0.288 4.824 4.550 -0.024 0.000 0.335 113 Y C 0.401 176.045 175.900 -0.428 0.000 1.162 113 Y CA 0.600 58.562 58.100 -0.229 0.000 1.483 113 Y CB 0.049 38.362 38.460 -0.246 0.000 1.209 113 Y HN 0.413 nan 8.280 nan 0.000 0.528 114 V N 6.849 126.415 119.914 -0.581 0.000 2.785 114 V HA 0.178 4.282 4.120 -0.026 0.000 0.300 114 V C -0.909 174.861 176.094 -0.539 0.000 1.062 114 V CA -0.803 61.270 62.300 -0.378 0.000 1.029 114 V CB 0.972 32.668 31.823 -0.212 0.000 1.024 114 V HN 0.574 nan 8.190 nan 0.000 0.477 115 Y N 1.663 121.961 120.300 -0.003 0.000 2.445 115 Y HA 0.354 4.887 4.550 -0.028 0.000 0.332 115 Y C 0.491 176.400 175.900 0.015 0.000 1.037 115 Y CA -0.836 57.275 58.100 0.019 0.000 1.296 115 Y CB 1.203 39.697 38.460 0.056 0.000 1.099 115 Y HN 0.499 nan 8.280 nan 0.000 0.496 116 K N 4.062 124.534 120.400 0.119 0.000 2.600 116 K HA -0.074 4.230 4.320 -0.026 0.000 0.280 116 K C -1.795 174.863 176.600 0.097 0.000 0.971 116 K CA -0.177 56.160 56.287 0.084 0.000 1.053 116 K CB 0.567 33.101 32.500 0.056 0.000 0.856 116 K HN 0.398 nan 8.250 nan 0.000 0.495 117 P HA 0.098 nan 4.420 nan 0.000 0.259 117 P C -0.693 176.651 177.300 0.072 0.000 1.530 117 P CA -0.068 63.069 63.100 0.061 0.000 1.022 117 P CB 0.212 31.941 31.700 0.048 0.000 1.514 118 N N 2.542 121.297 118.700 0.091 0.000 3.245 118 N HA 0.039 4.763 4.740 -0.026 0.000 0.296 118 N C 0.311 175.886 175.510 0.109 0.000 1.254 118 N CA 0.123 53.229 53.050 0.094 0.000 1.190 118 N CB -0.466 38.072 38.487 0.086 0.000 1.460 118 N HN 0.281 nan 8.380 nan 0.000 0.538 119 N N -2.134 116.627 118.700 0.103 0.000 2.301 119 N HA 0.034 4.758 4.740 -0.026 0.000 0.247 119 N C 0.633 176.193 175.510 0.083 0.000 1.347 119 N CA -0.271 52.839 53.050 0.100 0.000 0.844 119 N CB -0.291 38.225 38.487 0.049 0.000 1.332 119 N HN -0.179 nan 8.380 nan 0.000 0.494 120 T N -0.086 114.500 114.554 0.054 0.000 2.699 120 T HA -0.140 4.195 4.350 -0.026 0.000 0.268 120 T C 0.497 175.137 174.700 -0.099 0.000 1.036 120 T CA 1.449 63.505 62.100 -0.075 0.000 1.147 120 T CB -0.298 68.454 68.868 -0.193 0.000 0.862 120 T HN 0.412 nan 8.240 nan 0.000 0.446 121 H N 0.484 119.561 119.070 0.011 0.000 2.537 121 H HA 0.303 4.843 4.556 -0.027 0.000 0.295 121 H C 1.801 177.160 175.328 0.051 0.000 1.054 121 H CA -0.179 55.818 56.048 -0.084 0.000 1.156 121 H CB -0.129 29.407 29.762 -0.375 0.000 1.468 121 H HN 0.574 nan 8.280 nan 0.000 0.551 122 E N 0.701 120.996 120.200 0.159 0.000 2.077 122 E HA -0.184 4.150 4.350 -0.026 0.000 0.193 122 E C 1.249 177.902 176.600 0.087 0.000 0.989 122 E CA 0.896 57.365 56.400 0.115 0.000 0.800 122 E CB 0.505 30.241 29.700 0.061 0.000 0.746 122 E HN 0.165 nan 8.360 nan 0.000 0.452 123 Q N -0.174 119.678 119.800 0.086 0.000 2.046 123 Q HA -0.168 4.157 4.340 -0.026 0.000 0.200 123 Q C 1.989 178.023 176.000 0.057 0.000 0.975 123 Q CA 1.853 57.689 55.803 0.056 0.000 0.836 123 Q CB -0.905 27.865 28.738 0.054 0.000 0.896 123 Q HN 0.499 nan 8.270 nan 0.000 0.428 124 H N 0.347 119.424 119.070 0.012 0.000 2.289 124 H HA -0.087 4.453 4.556 -0.026 0.000 0.296 124 H C 1.898 177.217 175.328 -0.015 0.000 1.091 124 H CA 1.906 57.947 56.048 -0.013 0.000 1.274 124 H CB -0.169 29.569 29.762 -0.039 0.000 1.364 124 H HN 0.121 nan 8.280 nan 0.000 0.490 125 L N -0.376 120.911 121.223 0.106 0.000 2.093 125 L HA -0.136 4.189 4.340 -0.026 0.000 0.208 125 L C 2.716 179.578 176.870 -0.014 0.000 1.085 125 L CA 1.240 56.111 54.840 0.051 0.000 0.755 125 L CB -0.358 41.768 42.059 0.112 0.000 0.904 125 L HN 0.291 nan 8.230 nan 0.000 0.435 126 R N -0.247 120.247 120.500 -0.010 0.000 2.092 126 R HA -0.127 4.198 4.340 -0.026 0.000 0.231 126 R C 2.328 178.578 176.300 -0.084 0.000 1.119 126 R CA 0.862 56.940 56.100 -0.037 0.000 0.970 126 R CB -0.010 30.273 30.300 -0.027 0.000 0.864 126 R HN 0.110 nan 8.270 nan 0.000 0.440 127 K N 0.221 120.556 120.400 -0.109 0.000 2.057 127 K HA -0.024 4.280 4.320 -0.026 0.000 0.207 127 K C 2.054 178.559 176.600 -0.158 0.000 1.049 127 K CA 1.453 57.655 56.287 -0.141 0.000 0.931 127 K CB -0.400 32.000 32.500 -0.168 0.000 0.714 127 K HN 0.020 nan 8.250 nan 0.000 0.440 128 S N 0.936 116.530 115.700 -0.177 0.000 2.402 128 S HA -0.126 4.328 4.470 -0.026 0.000 0.229 128 S C 1.889 176.426 174.600 -0.104 0.000 1.021 128 S CA 1.007 59.123 58.200 -0.140 0.000 0.974 128 S CB -0.035 63.091 63.200 -0.123 0.000 0.800 128 S HN 0.411 nan 8.310 nan 0.000 0.484 129 E N 1.389 121.536 120.200 -0.089 0.000 2.077 129 E HA -0.133 4.201 4.350 -0.026 0.000 0.193 129 E C 2.170 178.612 176.600 -0.263 0.000 0.989 129 E CA 0.954 57.296 56.400 -0.097 0.000 0.800 129 E CB -0.224 29.454 29.700 -0.038 0.000 0.746 129 E HN 0.487 nan 8.360 nan 0.000 0.452 130 A N 0.772 123.455 122.820 -0.229 0.000 1.902 130 A HA -0.266 4.038 4.320 -0.026 0.000 0.217 130 A C 2.117 179.552 177.584 -0.248 0.000 1.181 130 A CA 1.846 53.725 52.037 -0.263 0.000 0.623 130 A CB -0.647 18.244 19.000 -0.181 0.000 0.818 130 A HN 0.298 nan 8.150 nan 0.000 0.443 131 Q N -0.160 119.530 119.800 -0.182 0.000 2.050 131 Q HA -0.036 4.289 4.340 -0.026 0.000 0.202 131 Q C 2.072 177.982 176.000 -0.149 0.000 0.980 131 Q CA 2.244 57.962 55.803 -0.143 0.000 0.840 131 Q CB -0.637 28.037 28.738 -0.107 0.000 0.898 131 Q HN 0.550 nan 8.270 nan 0.000 0.424 132 A N 0.101 122.831 122.820 -0.150 0.000 1.940 132 A HA -0.238 4.066 4.320 -0.026 0.000 0.219 132 A C 2.044 179.503 177.584 -0.210 0.000 1.176 132 A CA 1.909 53.891 52.037 -0.092 0.000 0.631 132 A CB -0.499 18.529 19.000 0.047 0.000 0.814 132 A HN 0.351 nan 8.150 nan 0.000 0.446 133 K N -0.340 119.710 120.400 -0.584 0.000 2.057 133 K HA -0.078 4.227 4.320 -0.026 0.000 0.206 133 K C 2.145 178.579 176.600 -0.276 0.000 1.050 133 K CA 1.569 57.428 56.287 -0.714 0.000 0.935 133 K CB -0.141 31.792 32.500 -0.945 0.000 0.715 133 K HN 0.455 nan 8.250 nan 0.000 0.439 134 K N 0.850 121.112 120.400 -0.230 0.000 2.103 134 K HA -0.183 4.122 4.320 -0.026 0.000 0.207 134 K C 1.062 177.616 176.600 -0.076 0.000 1.048 134 K CA 1.670 57.878 56.287 -0.131 0.000 0.930 134 K CB 0.103 32.530 32.500 -0.122 0.000 0.716 134 K HN 0.217 nan 8.250 nan 0.000 0.444 135 E N 0.318 120.479 120.200 -0.065 0.000 2.489 135 E HA -0.010 4.324 4.350 -0.026 0.000 0.193 135 E C -0.485 176.123 176.600 0.012 0.000 1.057 135 E CA -0.074 56.312 56.400 -0.022 0.000 0.866 135 E CB 0.460 30.149 29.700 -0.019 0.000 0.916 135 E HN 0.078 nan 8.360 nan 0.000 0.500 136 K N 0.718 121.134 120.400 0.026 0.000 3.156 136 K HA -0.205 4.100 4.320 -0.026 0.000 0.266 136 K C -0.519 176.148 176.600 0.111 0.000 0.966 136 K CA 0.729 57.072 56.287 0.094 0.000 0.719 136 K CB -2.150 30.388 32.500 0.063 0.000 1.333 136 K HN 0.315 nan 8.250 nan 0.000 0.468 137 L N 0.904 122.208 121.223 0.135 0.000 2.305 137 L HA 0.128 4.452 4.340 -0.026 0.000 0.281 137 L C 1.654 178.493 176.870 -0.052 0.000 1.085 137 L CA -0.315 54.559 54.840 0.056 0.000 0.813 137 L CB 0.565 42.649 42.059 0.042 0.000 1.157 137 L HN 0.308 nan 8.230 nan 0.000 0.436 138 N N 1.800 120.391 118.700 -0.182 0.000 2.158 138 N HA -0.354 4.370 4.740 -0.026 0.000 0.156 138 N C 1.092 176.074 175.510 -0.879 0.000 0.401 138 N CA 2.398 55.086 53.050 -0.605 0.000 1.448 138 N CB -0.713 37.338 38.487 -0.727 0.000 1.330 138 N HN 0.566 nan 8.380 nan 0.000 0.408 139 I N 0.382 120.320 120.570 -1.054 0.000 2.423 139 I HA -0.159 3.995 4.170 -0.026 0.000 0.254 139 I C 1.640 177.361 176.117 -0.661 0.000 1.151 139 I CA 1.268 62.026 61.300 -0.904 0.000 1.421 139 I CB -0.306 37.057 38.000 -1.061 0.000 1.079 139 I HN 0.395 nan 8.210 nan 0.000 0.431 140 W N -0.344 120.854 121.300 -0.169 0.000 3.305 140 W HA 0.290 4.942 4.660 -0.013 0.000 0.392 140 W C 1.399 177.885 176.519 -0.054 0.000 1.121 140 W CA -0.349 56.942 57.345 -0.089 0.000 1.909 140 W CB -0.157 29.249 29.460 -0.091 0.000 1.065 140 W HN -0.071 nan 8.180 nan 0.000 0.714 141 S N 0.000 115.759 115.700 0.098 0.000 2.498 141 S HA 0.000 4.454 4.470 -0.026 0.000 0.327 141 S CA 0.000 58.257 58.200 0.095 0.000 1.107 141 S CB 0.000 63.250 63.200 0.084 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517