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 1glc_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFDKLKSLV SXXXXXXXTI EIIAPLSGEI VNIEDVPDVV FAEKIVGDGI DATA SEQUENCE AIKPTGNKMV APVDGTIGKI FETNHAFSIE SDSGVELFVH FGIDTVELKG DATA SEQUENCE EGFKRIAEEG QRVKVGDTVI EFDLPLLEEK AKSTLTPVVI SNMDEIKELI DATA SEQUENCE KLSGSVTVGE TPVIRIKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.517 174.900 -0.638 0.000 0.946 1 G CA 0.000 44.908 45.100 -0.320 0.000 0.502 2 L N 0.539 121.406 121.223 -0.593 0.000 2.362 2 L HA 0.882 5.223 4.340 0.002 0.000 0.275 2 L C 0.379 176.921 176.870 -0.547 0.000 0.998 2 L CA -1.010 53.456 54.840 -0.624 0.000 0.820 2 L CB 0.134 42.013 42.059 -0.301 0.000 1.270 2 L HN 0.145 nan 8.230 nan 0.000 0.415 3 F N 0.980 120.917 119.950 -0.021 0.000 2.664 3 F HA 0.269 4.797 4.527 0.002 0.000 0.301 3 F C 2.020 177.809 175.800 -0.018 0.000 1.126 3 F CA 0.188 58.178 58.000 -0.017 0.000 1.373 3 F CB -1.311 37.680 39.000 -0.015 0.000 1.042 3 F HN 0.755 nan 8.300 nan 0.000 0.535 4 D N 1.447 121.851 120.400 0.007 0.000 2.170 4 D HA -0.306 4.335 4.640 0.002 0.000 0.193 4 D C 2.252 178.565 176.300 0.022 0.000 1.004 4 D CA 2.591 56.592 54.000 0.002 0.000 0.860 4 D CB -0.505 nan 40.800 nan 0.000 0.931 4 D HN 0.400 nan 8.370 nan 0.000 0.448 5 K N 0.098 120.512 120.400 0.023 0.000 2.002 5 K HA 0.231 4.552 4.320 0.002 0.000 0.209 5 K C 1.685 178.310 176.600 0.043 0.000 1.048 5 K CA 0.960 57.262 56.287 0.025 0.000 0.930 5 K CB -1.285 31.227 32.500 0.020 0.000 0.714 5 K HN 0.652 nan 8.250 nan 0.000 0.438 6 L N 0.836 122.105 121.223 0.076 0.000 2.517 6 L HA 0.196 4.537 4.340 0.002 0.000 0.294 6 L C 1.093 177.992 176.870 0.049 0.000 1.264 6 L CA 0.227 55.111 54.840 0.074 0.000 0.839 6 L CB -0.373 41.754 42.059 0.113 0.000 1.098 6 L HN 0.595 nan 8.230 nan 0.000 0.525 7 K N 1.745 122.162 120.400 0.029 0.000 2.218 7 K HA 0.501 4.822 4.320 0.002 0.000 0.276 7 K C 0.099 176.706 176.600 0.012 0.000 1.022 7 K CA -0.172 56.125 56.287 0.017 0.000 0.946 7 K CB 1.084 33.589 32.500 0.009 0.000 1.000 7 K HN 0.767 nan 8.250 nan 0.000 0.468 8 S N 0.567 116.274 115.700 0.011 0.000 2.689 8 S HA 0.726 5.197 4.470 0.002 0.000 0.306 8 S C -0.366 174.234 174.600 0.000 0.000 1.104 8 S CA -0.872 57.332 58.200 0.006 0.000 0.973 8 S CB 1.014 64.223 63.200 0.016 0.000 1.121 8 S HN 0.491 nan 8.310 nan 0.000 0.523 9 L N 1.520 122.740 121.223 -0.005 0.000 2.455 9 L HA 0.390 4.731 4.340 0.002 0.000 0.272 9 L C -0.604 176.267 176.870 0.001 0.000 1.174 9 L CA 0.392 55.229 54.840 -0.005 0.000 0.869 9 L CB 0.859 42.912 42.059 -0.009 0.000 1.130 9 L HN 0.627 nan 8.230 nan 0.000 0.474 10 V N 4.918 124.833 119.914 0.002 0.000 2.380 10 V HA 0.534 4.655 4.120 0.002 0.000 0.286 10 V C 0.819 176.916 176.094 0.004 0.000 1.015 10 V CA -0.341 61.962 62.300 0.005 0.000 0.834 10 V CB 0.985 32.811 31.823 0.006 0.000 1.009 10 V HN 1.076 nan 8.190 nan 0.000 0.428 20 I N 2.758 123.337 120.570 0.014 0.000 2.412 20 I HA 0.596 4.767 4.170 0.002 0.000 0.296 20 I C 0.162 176.288 176.117 0.016 0.000 0.987 20 I CA -0.810 60.500 61.300 0.016 0.000 1.180 20 I CB 1.832 39.844 38.000 0.019 0.000 1.340 20 I HN 0.582 nan 8.210 nan 0.000 0.455 21 E N 5.165 125.375 120.200 0.017 0.000 2.199 21 E HA 0.580 4.931 4.350 0.002 0.000 0.265 21 E C -1.318 175.294 176.600 0.020 0.000 0.882 21 E CA -0.764 55.646 56.400 0.016 0.000 0.759 21 E CB 2.764 32.473 29.700 0.015 0.000 1.148 21 E HN 0.446 nan 8.360 nan 0.000 0.412 22 I N 3.972 124.554 120.570 0.019 0.000 2.377 22 I HA 0.309 4.480 4.170 0.002 0.000 0.293 22 I C -0.319 175.811 176.117 0.022 0.000 0.987 22 I CA -0.321 60.993 61.300 0.023 0.000 1.185 22 I CB 1.308 39.321 38.000 0.020 0.000 1.341 22 I HN 0.410 nan 8.210 nan 0.000 0.455 23 I N 4.832 125.421 120.570 0.030 0.000 2.499 23 I HA 0.427 4.599 4.170 0.002 0.000 0.296 23 I C 0.578 176.717 176.117 0.036 0.000 0.992 23 I CA -0.490 60.829 61.300 0.032 0.000 1.297 23 I CB 1.337 39.359 38.000 0.036 0.000 1.410 23 I HN 0.640 nan 8.210 nan 0.000 0.507 24 A N 7.804 130.643 122.820 0.032 0.000 2.537 24 A HA 0.199 4.520 4.320 0.002 0.000 0.260 24 A C -1.736 175.885 177.584 0.062 0.000 1.082 24 A CA -0.604 51.454 52.037 0.036 0.000 0.765 24 A CB -0.472 18.546 19.000 0.030 0.000 1.019 24 A HN 0.590 nan 8.150 nan 0.000 0.507 25 P HA 0.171 nan 4.420 nan 0.000 0.252 25 P C 0.081 177.476 177.300 0.159 0.000 1.218 25 P CA 0.429 63.606 63.100 0.129 0.000 0.807 25 P CB -0.043 31.746 31.700 0.150 0.000 1.072 26 L N -3.436 117.865 121.223 0.131 0.000 2.600 26 L HA 0.717 5.058 4.340 0.002 0.000 0.257 26 L C -1.469 175.476 176.870 0.125 0.000 1.048 26 L CA -0.791 54.160 54.840 0.185 0.000 0.869 26 L CB 1.874 44.086 42.059 0.254 0.000 1.482 26 L HN -0.446 nan 8.230 nan 0.000 0.408 27 S N -0.327 115.461 115.700 0.146 0.000 2.648 27 S HA 1.037 5.509 4.470 0.002 0.000 0.305 27 S C -0.098 174.542 174.600 0.068 0.000 1.094 27 S CA 0.070 58.322 58.200 0.087 0.000 0.983 27 S CB 1.546 64.792 63.200 0.078 0.000 1.101 27 S HN 1.382 nan 8.310 nan 0.000 0.514 28 G N 0.928 109.750 108.800 0.036 0.000 2.278 28 G HA2 0.117 4.078 3.960 0.002 0.000 0.265 28 G HA3 0.117 4.078 3.960 0.002 0.000 0.265 28 G C -1.972 172.928 174.900 -0.001 0.000 1.329 28 G CA -0.845 44.266 45.100 0.019 0.000 1.017 28 G HN 0.521 nan 8.290 nan 0.000 0.472 29 E N 0.254 120.445 120.200 -0.015 0.000 2.249 29 E HA 0.459 4.810 4.350 0.002 0.000 0.280 29 E C 0.339 176.917 176.600 -0.037 0.000 1.016 29 E CA -0.422 55.965 56.400 -0.022 0.000 0.830 29 E CB 1.584 31.271 29.700 -0.021 0.000 1.081 29 E HN 0.396 nan 8.360 nan 0.000 0.395 30 I N 2.611 123.161 120.570 -0.033 0.000 2.634 30 I HA 0.066 4.237 4.170 0.002 0.000 0.284 30 I C 0.195 176.283 176.117 -0.048 0.000 1.124 30 I CA -0.101 61.173 61.300 -0.044 0.000 1.417 30 I CB 0.727 38.707 38.000 -0.033 0.000 1.396 30 I HN 0.092 nan 8.210 nan 0.000 0.571 31 V N 4.562 124.438 119.914 -0.064 0.000 3.102 31 V HA 0.259 4.381 4.120 0.002 0.000 0.312 31 V C -0.507 175.551 176.094 -0.060 0.000 1.135 31 V CA -1.099 61.163 62.300 -0.062 0.000 1.022 31 V CB 2.286 34.065 31.823 -0.074 0.000 1.056 31 V HN 0.676 nan 8.190 nan 0.000 0.436 32 N N 1.193 119.865 118.700 -0.046 0.000 2.470 32 N HA 0.311 5.053 4.740 0.002 0.000 0.268 32 N C 1.079 176.564 175.510 -0.042 0.000 1.136 32 N CA -0.302 52.727 53.050 -0.035 0.000 0.961 32 N CB 1.226 39.700 38.487 -0.022 0.000 1.067 32 N HN 0.759 nan 8.380 nan 0.000 0.468 33 I N 2.150 122.699 120.570 -0.036 0.000 2.194 33 I HA -0.314 3.857 4.170 0.002 0.000 0.246 33 I C 1.600 177.719 176.117 0.005 0.000 1.093 33 I CA 1.395 62.677 61.300 -0.030 0.000 1.355 33 I CB 0.006 38.007 38.000 0.001 0.000 1.046 33 I HN 0.648 nan 8.210 nan 0.000 0.413 34 E N 0.417 120.622 120.200 0.009 0.000 2.339 34 E HA -0.269 4.083 4.350 0.002 0.000 0.201 34 E C 0.608 177.213 176.600 0.008 0.000 1.015 34 E CA 1.385 57.794 56.400 0.015 0.000 0.841 34 E CB -0.536 29.170 29.700 0.009 0.000 0.754 34 E HN 0.661 nan 8.360 nan 0.000 0.508 35 D N 0.386 120.780 120.400 -0.009 0.000 2.395 35 D HA 0.095 4.736 4.640 0.002 0.000 0.213 35 D C -0.035 176.256 176.300 -0.015 0.000 1.110 35 D CA -0.154 53.839 54.000 -0.012 0.000 0.835 35 D CB 0.511 41.300 40.800 -0.020 0.000 0.965 35 D HN -0.091 nan 8.370 nan 0.000 0.505 36 V N 3.194 123.101 119.914 -0.013 0.000 2.521 36 V HA 0.106 4.228 4.120 0.002 0.000 0.286 36 V C -1.653 174.468 176.094 0.045 0.000 1.034 36 V CA -0.995 61.297 62.300 -0.014 0.000 1.045 36 V CB 0.974 32.764 31.823 -0.054 0.000 0.974 36 V HN 0.054 nan 8.190 nan 0.000 0.480 37 P HA 0.114 nan 4.420 nan 0.000 0.262 37 P C -0.476 176.869 177.300 0.076 0.000 1.647 37 P CA 0.496 63.622 63.100 0.044 0.000 0.865 37 P CB -0.106 31.609 31.700 0.026 0.000 1.834 38 D N -0.183 120.287 120.400 0.116 0.000 2.484 38 D HA -0.015 4.626 4.640 0.002 0.000 0.206 38 D C 1.041 177.396 176.300 0.092 0.000 1.322 38 D CA -0.441 53.625 54.000 0.110 0.000 0.913 38 D CB 1.393 42.281 40.800 0.147 0.000 1.559 38 D HN -0.262 nan 8.370 nan 0.000 0.565 39 V N 2.621 122.546 119.914 0.019 0.000 2.428 39 V HA -0.290 3.831 4.120 0.002 0.000 0.255 39 V C 2.550 178.612 176.094 -0.053 0.000 1.080 39 V CA 2.206 64.502 62.300 -0.007 0.000 1.083 39 V CB -1.293 30.514 31.823 -0.027 0.000 0.665 39 V HN 0.680 nan 8.190 nan 0.000 0.461 40 V N -3.725 116.086 119.914 -0.171 0.000 2.913 40 V HA -0.123 3.998 4.120 0.002 0.000 0.260 40 V C 2.115 178.055 176.094 -0.258 0.000 1.098 40 V CA 1.634 63.766 62.300 -0.280 0.000 1.121 40 V CB -0.967 30.597 31.823 -0.432 0.000 0.714 40 V HN 0.335 nan 8.190 nan 0.000 0.487 41 F N 1.447 121.393 119.950 -0.007 0.000 2.208 41 F HA 0.503 5.031 4.527 0.002 0.000 0.282 41 F C 2.746 178.541 175.800 -0.009 0.000 1.071 41 F CA 0.757 58.754 58.000 -0.005 0.000 1.228 41 F CB -1.373 37.616 39.000 -0.019 0.000 1.088 41 F HN 0.144 nan 8.300 nan 0.000 0.512 42 A N 0.246 123.196 122.820 0.217 0.000 1.927 42 A HA -0.241 4.080 4.320 0.002 0.000 0.220 42 A C 1.778 179.403 177.584 0.067 0.000 1.185 42 A CA 2.213 54.313 52.037 0.105 0.000 0.639 42 A CB -0.979 18.063 19.000 0.071 0.000 0.820 42 A HN 0.567 nan 8.150 nan 0.000 0.451 43 E N -0.838 119.390 120.200 0.048 0.000 2.465 43 E HA 0.149 4.500 4.350 0.002 0.000 0.191 43 E C -0.468 176.148 176.600 0.026 0.000 1.053 43 E CA 0.109 56.524 56.400 0.025 0.000 0.869 43 E CB 0.011 29.714 29.700 0.006 0.000 0.977 43 E HN 0.591 nan 8.360 nan 0.000 0.483 44 K N 0.425 120.857 120.400 0.053 0.000 3.096 44 K HA -0.213 4.108 4.320 0.002 0.000 0.266 44 K C 0.746 177.361 176.600 0.024 0.000 1.043 44 K CA 0.376 56.699 56.287 0.061 0.000 0.758 44 K CB -1.913 30.618 32.500 0.052 0.000 1.260 44 K HN 0.291 nan 8.250 nan 0.000 0.481 45 I N -1.015 119.549 120.570 -0.010 0.000 2.233 45 I HA -0.219 3.952 4.170 0.002 0.000 0.243 45 I C 2.063 178.150 176.117 -0.049 0.000 1.093 45 I CA 1.294 62.569 61.300 -0.042 0.000 1.380 45 I CB -0.399 37.555 38.000 -0.078 0.000 1.067 45 I HN 0.105 nan 8.210 nan 0.000 0.413 46 V N 0.268 120.141 119.914 -0.069 0.000 2.667 46 V HA 0.213 4.334 4.120 0.002 0.000 0.252 46 V C 1.087 177.196 176.094 0.025 0.000 1.065 46 V CA 0.969 63.235 62.300 -0.056 0.000 1.083 46 V CB -1.540 30.239 31.823 -0.075 0.000 0.692 46 V HN 0.628 nan 8.190 nan 0.000 0.468 47 G N -1.016 107.827 108.800 0.073 0.000 2.327 47 G HA2 0.334 4.295 3.960 0.002 0.000 0.291 47 G HA3 0.334 4.295 3.960 0.002 0.000 0.291 47 G C -2.389 172.575 174.900 0.106 0.000 1.290 47 G CA -0.259 44.892 45.100 0.085 0.000 0.857 47 G HN 0.066 nan 8.290 nan 0.000 0.520 48 D N -1.027 119.423 120.400 0.083 0.000 2.350 48 D HA 0.818 5.459 4.640 0.002 0.000 0.238 48 D C 0.582 176.916 176.300 0.057 0.000 0.989 48 D CA 0.926 54.967 54.000 0.068 0.000 0.921 48 D CB 1.868 42.693 40.800 0.042 0.000 1.297 48 D HN 1.272 nan 8.370 nan 0.000 0.490 49 G N 0.056 108.876 108.800 0.034 0.000 2.452 49 G HA2 0.401 4.362 3.960 0.002 0.000 0.224 49 G HA3 0.401 4.362 3.960 0.002 0.000 0.224 49 G C -1.394 173.492 174.900 -0.023 0.000 1.208 49 G CA -0.085 45.017 45.100 0.003 0.000 0.946 49 G HN 0.548 nan 8.290 nan 0.000 0.481 50 I N -1.278 119.258 120.570 -0.057 0.000 3.294 50 I HA 0.990 5.161 4.170 0.002 0.000 0.311 50 I C 0.263 176.299 176.117 -0.136 0.000 1.111 50 I CA -1.164 60.090 61.300 -0.077 0.000 0.976 50 I CB 1.557 39.520 38.000 -0.062 0.000 1.260 50 I HN 1.184 nan 8.210 nan 0.000 0.474 51 A N 1.202 123.935 122.820 -0.145 0.000 2.435 51 A HA 0.965 5.286 4.320 0.002 0.000 0.296 51 A C -1.044 176.443 177.584 -0.161 0.000 1.147 51 A CA -0.666 51.250 52.037 -0.202 0.000 0.775 51 A CB 1.313 20.187 19.000 -0.210 0.000 1.340 51 A HN 0.670 nan 8.150 nan 0.000 0.427 52 I N 0.837 121.292 120.570 -0.192 0.000 2.586 52 I HA 0.250 4.421 4.170 0.002 0.000 0.288 52 I C -0.250 175.763 176.117 -0.172 0.000 1.147 52 I CA -0.523 60.689 61.300 -0.148 0.000 1.047 52 I CB 2.010 39.938 38.000 -0.120 0.000 1.244 52 I HN 0.545 nan 8.210 nan 0.000 0.429 53 K N 7.144 127.471 120.400 -0.122 0.000 2.295 53 K HA 0.472 4.793 4.320 0.002 0.000 0.270 53 K C -2.625 173.927 176.600 -0.081 0.000 1.011 53 K CA -1.148 55.069 56.287 -0.116 0.000 0.953 53 K CB 1.252 33.707 32.500 -0.075 0.000 0.956 53 K HN 0.194 nan 8.250 nan 0.000 0.477 54 P HA 0.148 nan 4.420 nan 0.000 0.298 54 P C 0.137 177.497 177.300 0.099 0.000 1.341 54 P CA -0.520 62.595 63.100 0.024 0.000 0.988 54 P CB 1.523 33.237 31.700 0.024 0.000 1.265 55 T N 0.284 114.918 114.554 0.133 0.000 2.564 55 T HA 0.265 4.616 4.350 0.002 0.000 0.259 55 T C 0.754 175.534 174.700 0.134 0.000 1.087 55 T CA 1.764 63.934 62.100 0.118 0.000 1.184 55 T CB -1.137 67.772 68.868 0.068 0.000 0.864 55 T HN 0.777 nan 8.240 nan 0.000 0.403 56 G N -2.103 106.803 108.800 0.177 0.000 2.321 56 G HA2 0.448 4.409 3.960 0.002 0.000 0.298 56 G HA3 0.448 4.409 3.960 0.002 0.000 0.298 56 G C 0.305 175.112 174.900 -0.155 0.000 1.385 56 G CA 0.691 45.854 45.100 0.106 0.000 0.856 56 G HN 1.235 nan 8.290 nan 0.000 0.584 57 N N -1.134 117.283 118.700 -0.472 0.000 2.124 57 N HA -0.198 4.543 4.740 0.002 0.000 0.216 57 N C 0.761 175.640 175.510 -1.051 0.000 0.473 57 N CA 3.430 56.087 53.050 -0.655 0.000 4.165 57 N CB -1.513 36.794 38.487 -0.299 0.000 0.769 57 N HN 2.309 nan 8.380 nan 0.000 0.240 58 K N -2.301 117.649 120.400 -0.750 0.000 2.615 58 K HA 0.801 5.122 4.320 0.002 0.000 0.291 58 K C -1.246 175.514 176.600 0.267 0.000 1.017 58 K CA -0.650 55.414 56.287 -0.373 0.000 0.882 58 K CB 1.200 33.595 32.500 -0.174 0.000 1.522 58 K HN 0.494 nan 8.250 nan 0.000 0.412 59 M N 1.323 121.146 119.600 0.370 0.000 2.456 59 M HA 0.605 5.086 4.480 0.002 0.000 0.324 59 M C -1.191 175.209 176.300 0.167 0.000 1.124 59 M CA -0.986 54.529 55.300 0.359 0.000 0.959 59 M CB 2.316 35.192 32.600 0.459 0.000 1.692 59 M HN 0.419 nan 8.290 nan 0.000 0.444 60 V N 1.286 121.294 119.914 0.158 0.000 3.049 60 V HA 0.687 4.808 4.120 0.002 0.000 0.309 60 V C -0.338 175.831 176.094 0.126 0.000 1.148 60 V CA -1.288 61.057 62.300 0.076 0.000 0.990 60 V CB 2.200 34.071 31.823 0.080 0.000 1.039 60 V HN 0.992 nan 8.190 nan 0.000 0.430 61 A N 4.392 127.250 122.820 0.063 0.000 2.603 61 A HA 0.286 4.607 4.320 0.002 0.000 0.235 61 A C -1.984 175.677 177.584 0.128 0.000 1.035 61 A CA 0.215 52.323 52.037 0.118 0.000 0.755 61 A CB -0.199 18.838 19.000 0.062 0.000 0.954 61 A HN 0.681 nan 8.150 nan 0.000 0.511 62 P HA 0.245 nan 4.420 nan 0.000 0.282 62 P C -0.549 176.795 177.300 0.074 0.000 1.327 62 P CA 0.682 63.841 63.100 0.099 0.000 0.949 62 P CB 0.160 31.913 31.700 0.089 0.000 1.445 63 V N -4.628 115.334 119.914 0.080 0.000 3.236 63 V HA 0.447 4.568 4.120 0.002 0.000 0.287 63 V C -1.807 174.325 176.094 0.063 0.000 1.491 63 V CA -1.153 61.184 62.300 0.063 0.000 1.037 63 V CB 2.100 33.961 31.823 0.062 0.000 1.160 63 V HN -0.222 nan 8.190 nan 0.000 0.453 64 D N 1.540 121.969 120.400 0.048 0.000 2.304 64 D HA 0.657 5.298 4.640 0.002 0.000 0.250 64 D C 0.403 176.732 176.300 0.048 0.000 1.107 64 D CA 0.911 54.937 54.000 0.043 0.000 0.885 64 D CB 1.935 42.755 40.800 0.032 0.000 1.192 64 D HN 1.341 nan 8.370 nan 0.000 0.436 65 G N 0.967 109.798 108.800 0.051 0.000 2.392 65 G HA2 0.342 4.303 3.960 0.002 0.000 0.260 65 G HA3 0.342 4.303 3.960 0.002 0.000 0.260 65 G C -1.455 173.479 174.900 0.055 0.000 1.226 65 G CA -0.604 44.529 45.100 0.055 0.000 0.913 65 G HN 0.404 nan 8.290 nan 0.000 0.483 66 T N 0.338 114.931 114.554 0.065 0.000 2.861 66 T HA 0.524 4.875 4.350 0.002 0.000 0.287 66 T C -0.352 174.403 174.700 0.091 0.000 1.003 66 T CA -0.257 61.881 62.100 0.063 0.000 0.977 66 T CB 2.033 70.932 68.868 0.053 0.000 0.996 66 T HN 1.195 nan 8.240 nan 0.000 0.448 67 I N 2.362 122.982 120.570 0.083 0.000 2.436 67 I HA 0.552 4.723 4.170 0.002 0.000 0.289 67 I C 0.940 177.135 176.117 0.130 0.000 1.083 67 I CA 0.214 61.588 61.300 0.123 0.000 1.372 67 I CB 0.087 38.127 38.000 0.067 0.000 1.408 67 I HN 0.716 nan 8.210 nan 0.000 0.516 68 G N 5.886 114.792 108.800 0.177 0.000 2.587 68 G HA2 0.295 4.257 3.960 0.002 0.000 0.197 68 G HA3 0.295 4.257 3.960 0.002 0.000 0.197 68 G C 0.383 175.386 174.900 0.171 0.000 1.540 68 G CA 0.471 45.664 45.100 0.154 0.000 0.910 68 G HN 0.876 nan 8.290 nan 0.000 0.437 69 K N -0.200 120.333 120.400 0.221 0.000 2.110 69 K HA 0.715 5.037 4.320 0.002 0.000 0.263 69 K C -0.570 176.217 176.600 0.311 0.000 0.975 69 K CA -0.588 55.851 56.287 0.254 0.000 0.895 69 K CB 0.842 nan 32.500 nan 0.000 1.060 69 K HN 0.416 nan 8.250 nan 0.000 0.448 70 I N 3.141 123.876 120.570 0.276 0.000 2.448 70 I HA 0.318 4.489 4.170 0.002 0.000 0.281 70 I C -0.751 175.549 176.117 0.305 0.000 1.027 70 I CA -0.947 60.504 61.300 0.251 0.000 1.111 70 I CB 1.009 39.089 38.000 0.134 0.000 1.236 70 I HN 0.481 nan 8.210 nan 0.000 0.452 71 F N 4.484 124.455 119.950 0.035 0.000 2.608 71 F HA -0.005 4.523 4.527 0.002 0.000 0.380 71 F C 1.921 177.647 175.800 -0.123 0.000 1.083 71 F CA 0.198 58.153 58.000 -0.074 0.000 1.266 71 F CB -0.038 38.825 39.000 -0.228 0.000 1.076 71 F HN 0.644 nan 8.300 nan 0.000 0.574 72 E N 1.251 121.509 120.200 0.098 0.000 2.197 72 E HA -0.309 4.042 4.350 0.002 0.000 0.205 72 E C 1.707 178.306 176.600 -0.002 0.000 1.029 72 E CA 1.997 58.413 56.400 0.027 0.000 0.828 72 E CB 0.072 29.767 29.700 -0.008 0.000 0.737 72 E HN 0.664 nan 8.360 nan 0.000 0.464 73 T N 0.399 114.916 114.554 -0.063 0.000 3.188 73 T HA -0.010 4.341 4.350 0.002 0.000 0.250 73 T C -0.353 174.249 174.700 -0.164 0.000 1.077 73 T CA 0.459 62.513 62.100 -0.076 0.000 0.967 73 T CB -0.669 68.177 68.868 -0.037 0.000 1.006 73 T HN 0.356 nan 8.240 nan 0.000 0.552 74 N N 2.088 120.696 118.700 -0.154 0.000 2.700 74 N HA -0.248 4.494 4.740 0.002 0.000 0.265 74 N C 0.452 175.700 175.510 -0.437 0.000 0.975 74 N CA 1.444 54.402 53.050 -0.152 0.000 0.800 74 N CB -2.330 36.162 38.487 0.009 0.000 0.908 74 N HN 0.886 nan 8.380 nan 0.000 0.551 75 H N -3.069 115.640 119.070 -0.601 0.000 2.986 75 H HA 0.669 5.226 4.556 0.002 0.000 0.267 75 H C 0.332 175.312 175.328 -0.580 0.000 1.072 75 H CA -0.145 55.260 56.048 -1.071 0.000 1.202 75 H CB 0.526 29.622 29.762 -1.109 0.000 1.535 75 H HN 0.492 nan 8.280 nan 0.000 0.522 76 A N 0.984 123.653 122.820 -0.252 0.000 2.599 76 A HA 0.576 4.897 4.320 0.002 0.000 0.290 76 A C -1.868 175.582 177.584 -0.223 0.000 1.101 76 A CA -0.486 51.367 52.037 -0.307 0.000 0.674 76 A CB 1.609 20.324 19.000 -0.475 0.000 1.277 76 A HN 0.391 nan 8.150 nan 0.000 0.419 77 F N -1.293 118.471 119.950 -0.309 0.000 2.807 77 F HA 0.820 5.349 4.527 0.002 0.000 0.316 77 F C -0.467 175.381 175.800 0.080 0.000 1.162 77 F CA -0.134 57.809 58.000 -0.096 0.000 0.910 77 F CB 0.791 39.773 39.000 -0.030 0.000 1.314 77 F HN 1.270 nan 8.300 nan 0.000 0.454 78 S N 2.353 118.181 115.700 0.213 0.000 2.667 78 S HA 0.927 5.398 4.470 0.002 0.000 0.292 78 S C -1.173 173.615 174.600 0.312 0.000 1.126 78 S CA -0.424 57.866 58.200 0.151 0.000 0.881 78 S CB 2.094 65.426 63.200 0.220 0.000 1.132 78 S HN 1.727 nan 8.310 nan 0.000 0.492 79 I N -0.685 120.008 120.570 0.205 0.000 2.828 79 I HA 0.486 4.657 4.170 0.002 0.000 0.295 79 I C -2.039 174.158 176.117 0.134 0.000 1.459 79 I CA -0.401 61.026 61.300 0.212 0.000 1.015 79 I CB 2.092 40.270 38.000 0.296 0.000 1.345 79 I HN 0.855 nan 8.210 nan 0.000 0.449 80 E N 4.357 124.625 120.200 0.114 0.000 2.129 80 E HA 0.320 4.671 4.350 0.002 0.000 0.268 80 E C -0.462 176.182 176.600 0.073 0.000 0.900 80 E CA -0.391 56.058 56.400 0.082 0.000 0.755 80 E CB 1.820 31.562 29.700 0.071 0.000 1.117 80 E HN 0.675 nan 8.360 nan 0.000 0.410 81 S N 2.727 118.465 115.700 0.064 0.000 2.585 81 S HA 0.063 4.534 4.470 0.002 0.000 0.273 81 S C 0.660 175.286 174.600 0.044 0.000 1.339 81 S CA -0.527 57.706 58.200 0.055 0.000 1.028 81 S CB 0.974 64.204 63.200 0.049 0.000 0.906 81 S HN 0.362 nan 8.310 nan 0.000 0.528 82 D N 1.458 121.881 120.400 0.039 0.000 2.309 82 D HA -0.074 4.567 4.640 0.002 0.000 0.212 82 D C 1.954 178.271 176.300 0.028 0.000 0.968 82 D CA 1.559 55.577 54.000 0.031 0.000 0.882 82 D CB -0.430 40.387 40.800 0.028 0.000 0.918 82 D HN 0.723 nan 8.370 nan 0.000 0.503 83 S N -0.809 114.909 115.700 0.029 0.000 2.562 83 S HA 0.210 4.682 4.470 0.002 0.000 0.221 83 S C 1.628 176.243 174.600 0.025 0.000 0.975 83 S CA 0.570 58.785 58.200 0.025 0.000 0.918 83 S CB 0.150 63.366 63.200 0.025 0.000 0.772 83 S HN 0.281 nan 8.310 nan 0.000 0.531 84 G N 0.226 109.043 108.800 0.029 0.000 2.165 84 G HA2 -0.161 3.800 3.960 0.002 0.000 0.226 84 G HA3 -0.161 3.800 3.960 0.002 0.000 0.226 84 G C -0.192 174.726 174.900 0.030 0.000 1.035 84 G CA -0.050 45.066 45.100 0.028 0.000 0.744 84 G HN 0.671 nan 8.290 nan 0.000 0.501 85 V N -0.676 119.260 119.914 0.036 0.000 2.881 85 V HA 0.748 4.869 4.120 0.002 0.000 0.316 85 V C 0.237 176.359 176.094 0.047 0.000 1.070 85 V CA -0.823 61.499 62.300 0.038 0.000 0.976 85 V CB 2.108 33.952 31.823 0.036 0.000 1.038 85 V HN 0.341 nan 8.190 nan 0.000 0.446 86 E N 1.856 122.086 120.200 0.049 0.000 2.191 86 E HA 0.669 5.020 4.350 0.002 0.000 0.263 86 E C -1.614 175.030 176.600 0.074 0.000 0.881 86 E CA -0.372 56.065 56.400 0.061 0.000 0.757 86 E CB 1.678 31.410 29.700 0.053 0.000 1.147 86 E HN 0.457 nan 8.360 nan 0.000 0.414 87 L N 3.126 124.396 121.223 0.079 0.000 2.319 87 L HA 0.644 4.985 4.340 0.002 0.000 0.267 87 L C -0.994 175.932 176.870 0.094 0.000 1.011 87 L CA -0.937 53.944 54.840 0.067 0.000 0.818 87 L CB 1.172 43.245 42.059 0.022 0.000 1.316 87 L HN 0.454 nan 8.230 nan 0.000 0.432 88 F N 1.632 121.503 119.950 -0.133 0.000 2.557 88 F HA 0.718 5.246 4.527 0.002 0.000 0.316 88 F C -1.380 174.270 175.800 -0.251 0.000 1.141 88 F CA -0.925 56.958 58.000 -0.194 0.000 0.922 88 F CB 1.554 40.527 39.000 -0.045 0.000 1.194 88 F HN 0.044 nan 8.300 nan 0.000 0.443 89 V N 6.426 125.752 119.914 -0.981 0.000 2.378 89 V HA 0.360 4.481 4.120 0.002 0.000 0.288 89 V C -0.904 174.652 176.094 -0.896 0.000 1.016 89 V CA -0.576 61.201 62.300 -0.873 0.000 0.840 89 V CB 1.296 32.675 31.823 -0.740 0.000 0.994 89 V HN 0.802 nan 8.190 nan 0.000 0.431 90 H N 5.069 123.638 119.070 -0.835 0.000 2.800 90 H HA 0.358 4.916 4.556 0.002 0.000 0.322 90 H C -1.521 173.594 175.328 -0.354 0.000 0.979 90 H CA -0.636 55.061 56.048 -0.586 0.000 1.277 90 H CB 1.468 30.920 29.762 -0.517 0.000 1.484 90 H HN 0.592 nan 8.280 nan 0.000 0.512 91 F N 5.048 124.582 119.950 -0.692 0.000 2.466 91 F HA 0.347 4.874 4.527 0.002 0.000 0.363 91 F C 0.981 176.511 175.800 -0.450 0.000 1.109 91 F CA 1.481 59.187 58.000 -0.490 0.000 1.161 91 F CB -0.140 38.635 39.000 -0.375 0.000 1.117 91 F HN 0.923 nan 8.300 nan 0.000 0.539 92 G N 5.247 113.732 108.800 -0.524 0.000 2.804 92 G HA2 -0.168 3.793 3.960 0.002 0.000 0.230 92 G HA3 -0.168 3.793 3.960 0.002 0.000 0.230 92 G C -1.179 173.741 174.900 0.035 0.000 1.386 92 G CA -0.328 44.633 45.100 -0.232 0.000 0.875 92 G HN 1.428 nan 8.290 nan 0.000 0.557 93 I N -3.490 117.117 120.570 0.062 0.000 2.382 93 I HA 0.785 4.956 4.170 0.002 0.000 0.286 93 I C 0.305 176.502 176.117 0.134 0.000 1.002 93 I CA -0.315 61.073 61.300 0.147 0.000 1.135 93 I CB 1.768 39.855 38.000 0.146 0.000 1.288 93 I HN 0.675 nan 8.210 nan 0.000 0.448 94 D N 2.591 123.096 120.400 0.176 0.000 3.077 94 D HA -0.222 4.419 4.640 0.002 0.000 0.212 94 D C 1.327 177.689 176.300 0.104 0.000 1.125 94 D CA 1.585 55.664 54.000 0.132 0.000 0.970 94 D CB -1.244 39.617 40.800 0.101 0.000 1.110 94 D HN 0.952 nan 8.370 nan 0.000 0.419 95 T N -2.512 112.060 114.554 0.030 0.000 2.721 95 T HA -0.255 4.096 4.350 0.002 0.000 0.268 95 T C 2.000 176.783 174.700 0.138 0.000 1.038 95 T CA 1.586 63.703 62.100 0.029 0.000 1.145 95 T CB -0.587 68.180 68.868 -0.167 0.000 0.858 95 T HN 0.256 nan 8.240 nan 0.000 0.459 96 V N 3.221 123.259 119.914 0.206 0.000 2.764 96 V HA -0.267 3.854 4.120 0.002 0.000 0.261 96 V C 2.513 178.747 176.094 0.233 0.000 1.108 96 V CA 2.483 65.040 62.300 0.427 0.000 1.129 96 V CB -0.920 31.211 31.823 0.513 0.000 0.701 96 V HN 0.860 nan 8.190 nan 0.000 0.495 97 E N -0.897 119.410 120.200 0.178 0.000 2.358 97 E HA -0.130 4.221 4.350 0.002 0.000 0.195 97 E C 1.720 178.399 176.600 0.131 0.000 1.010 97 E CA 0.557 57.037 56.400 0.133 0.000 0.856 97 E CB -0.285 29.478 29.700 0.106 0.000 0.795 97 E HN 0.524 nan 8.360 nan 0.000 0.504 98 L N 1.160 122.483 121.223 0.166 0.000 2.551 98 L HA 0.062 4.403 4.340 0.002 0.000 0.228 98 L C 0.547 177.511 176.870 0.157 0.000 1.153 98 L CA 0.957 55.894 54.840 0.162 0.000 0.851 98 L CB -0.931 41.256 42.059 0.214 0.000 0.959 98 L HN 0.109 nan 8.230 nan 0.000 0.451 99 K N -0.236 120.258 120.400 0.157 0.000 3.069 99 K HA -0.232 4.089 4.320 0.002 0.000 0.267 99 K C 1.027 177.709 176.600 0.137 0.000 1.082 99 K CA 0.439 56.802 56.287 0.126 0.000 0.782 99 K CB -1.914 30.640 32.500 0.090 0.000 1.230 99 K HN 0.493 nan 8.250 nan 0.000 0.488 100 G N 0.018 108.943 108.800 0.208 0.000 2.141 100 G HA2 -0.302 3.659 3.960 0.002 0.000 0.231 100 G HA3 -0.302 3.659 3.960 0.002 0.000 0.231 100 G C -0.307 174.753 174.900 0.266 0.000 0.984 100 G CA 0.148 45.398 45.100 0.251 0.000 0.660 100 G HN 0.378 nan 8.290 nan 0.000 0.525 101 E N 0.540 120.872 120.200 0.219 0.000 1.893 101 E HA 0.469 4.821 4.350 0.002 0.000 0.269 101 E C 1.197 177.774 176.600 -0.038 0.000 1.129 101 E CA 0.700 57.154 56.400 0.091 0.000 0.904 101 E CB -0.177 29.564 29.700 0.067 0.000 1.077 101 E HN 1.132 nan 8.360 nan 0.000 0.407 102 G N 3.621 112.313 108.800 -0.180 0.000 2.672 102 G HA2 -0.164 3.797 3.960 0.002 0.000 0.197 102 G HA3 -0.164 3.797 3.960 0.002 0.000 0.197 102 G C -0.315 174.134 174.900 -0.753 0.000 0.995 102 G CA -0.679 44.119 45.100 -0.503 0.000 0.754 102 G HN 0.360 nan 8.290 nan 0.000 0.505 103 F N 1.301 121.240 119.950 -0.018 0.000 2.492 103 F HA 0.795 5.323 4.527 0.002 0.000 0.327 103 F C 0.420 176.218 175.800 -0.005 0.000 1.079 103 F CA -0.172 57.823 58.000 -0.008 0.000 0.967 103 F CB 2.091 41.081 39.000 -0.017 0.000 1.169 103 F HN 0.225 nan 8.300 nan 0.000 0.472 104 K N 1.395 121.895 120.400 0.167 0.000 2.565 104 K HA 0.632 4.953 4.320 0.002 0.000 0.249 104 K C -1.018 175.625 176.600 0.073 0.000 0.958 104 K CA -1.187 55.147 56.287 0.079 0.000 0.806 104 K CB 1.505 34.012 32.500 0.011 0.000 1.194 104 K HN 0.725 nan 8.250 nan 0.000 0.434 105 R N 2.954 123.485 120.500 0.051 0.000 2.325 105 R HA 0.334 4.675 4.340 0.002 0.000 0.323 105 R C 0.092 176.389 176.300 -0.005 0.000 1.177 105 R CA -0.167 55.947 56.100 0.023 0.000 1.018 105 R CB -0.610 29.703 30.300 0.022 0.000 1.070 105 R HN 0.712 nan 8.270 nan 0.000 0.495 106 I N 2.851 123.408 120.570 -0.021 0.000 2.400 106 I HA 0.108 4.279 4.170 0.002 0.000 0.248 106 I C 1.222 177.312 176.117 -0.046 0.000 1.109 106 I CA 1.013 62.293 61.300 -0.034 0.000 1.425 106 I CB -0.320 37.654 38.000 -0.042 0.000 1.094 106 I HN 0.666 nan 8.210 nan 0.000 0.425 107 A N 0.529 123.304 122.820 -0.075 0.000 2.240 107 A HA 0.753 5.074 4.320 0.002 0.000 0.292 107 A C 0.146 177.698 177.584 -0.053 0.000 1.121 107 A CA 0.222 52.211 52.037 -0.080 0.000 0.851 107 A CB -0.038 18.884 19.000 -0.130 0.000 1.167 107 A HN 0.245 nan 8.150 nan 0.000 0.503 108 E N -0.256 119.921 120.200 -0.039 0.000 2.256 108 E HA 0.451 4.802 4.350 0.002 0.000 0.268 108 E C -0.559 176.041 176.600 -0.001 0.000 0.877 108 E CA -0.668 55.724 56.400 -0.013 0.000 0.757 108 E CB 0.588 30.285 29.700 -0.005 0.000 1.183 108 E HN 0.656 nan 8.360 nan 0.000 0.418 109 E N 0.739 120.951 120.200 0.021 0.000 3.465 109 E HA 0.088 4.439 4.350 0.002 0.000 0.282 109 E C 0.731 177.356 176.600 0.041 0.000 1.119 109 E CA 1.164 57.592 56.400 0.046 0.000 1.177 109 E CB -0.636 29.100 29.700 0.061 0.000 1.022 109 E HN 0.829 nan 8.360 nan 0.000 0.446 110 G N 1.288 110.108 108.800 0.033 0.000 4.248 110 G HA2 -0.136 3.825 3.960 0.002 0.000 0.218 110 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 110 G C 0.122 175.037 174.900 0.024 0.000 0.790 110 G CA -0.584 44.536 45.100 0.032 0.000 0.844 110 G HN 0.327 nan 8.290 nan 0.000 0.588 111 Q N 0.352 120.160 119.800 0.014 0.000 2.317 111 Q HA 0.741 5.082 4.340 0.002 0.000 0.229 111 Q C 0.096 176.105 176.000 0.015 0.000 0.984 111 Q CA -0.334 55.475 55.803 0.010 0.000 0.911 111 Q CB 0.662 29.399 28.738 -0.002 0.000 1.217 111 Q HN 0.406 nan 8.270 nan 0.000 0.501 112 R N 0.299 120.808 120.500 0.014 0.000 2.459 112 R HA 0.598 4.940 4.340 0.002 0.000 0.281 112 R C 0.032 176.340 176.300 0.012 0.000 1.050 112 R CA 0.018 56.130 56.100 0.019 0.000 1.055 112 R CB 0.493 30.804 30.300 0.019 0.000 1.045 112 R HN 0.734 nan 8.270 nan 0.000 0.495 113 V N -3.690 116.235 119.914 0.018 0.000 3.167 113 V HA 1.025 5.146 4.120 0.002 0.000 0.310 113 V C -0.067 176.040 176.094 0.021 0.000 1.207 113 V CA -0.639 61.668 62.300 0.012 0.000 1.059 113 V CB 1.367 33.194 31.823 0.005 0.000 1.079 113 V HN 1.285 nan 8.190 nan 0.000 0.446 114 K N 0.160 120.571 120.400 0.018 0.000 2.306 114 K HA 0.881 5.202 4.320 0.002 0.000 0.236 114 K C -0.325 176.292 176.600 0.028 0.000 1.013 114 K CA -0.269 56.032 56.287 0.023 0.000 0.857 114 K CB 1.496 nan 32.500 nan 0.000 1.214 114 K HN 1.376 nan 8.250 nan 0.000 0.449 115 V N 1.034 120.968 119.914 0.032 0.000 2.901 115 V HA 0.352 4.473 4.120 0.002 0.000 0.307 115 V C 2.004 178.117 176.094 0.031 0.000 1.084 115 V CA 1.775 64.098 62.300 0.038 0.000 1.184 115 V CB 0.512 32.356 31.823 0.036 0.000 0.941 115 V HN 1.751 nan 8.190 nan 0.000 0.493 116 G N 2.745 111.567 108.800 0.036 0.000 2.347 116 G HA2 -0.234 3.727 3.960 0.002 0.000 0.247 116 G HA3 -0.234 3.727 3.960 0.002 0.000 0.247 116 G C -0.041 174.869 174.900 0.016 0.000 1.037 116 G CA 0.171 45.288 45.100 0.029 0.000 0.622 116 G HN 0.760 nan 8.290 nan 0.000 0.521 117 D N 2.332 122.737 120.400 0.008 0.000 2.533 117 D HA 0.391 5.033 4.640 0.002 0.000 0.236 117 D C 1.061 177.345 176.300 -0.026 0.000 1.137 117 D CA 0.844 54.838 54.000 -0.010 0.000 0.867 117 D CB 0.495 41.286 40.800 -0.016 0.000 1.170 117 D HN 0.239 nan 8.370 nan 0.000 0.474 118 T N 1.378 115.913 114.554 -0.032 0.000 2.937 118 T HA 0.146 4.497 4.350 0.002 0.000 0.316 118 T C 1.388 176.035 174.700 -0.087 0.000 1.079 118 T CA -0.383 61.691 62.100 -0.043 0.000 1.131 118 T CB 1.070 69.912 68.868 -0.042 0.000 1.000 118 T HN 0.147 nan 8.240 nan 0.000 0.549 119 V N 2.194 122.037 119.914 -0.118 0.000 3.137 119 V HA 0.410 4.531 4.120 0.002 0.000 0.236 119 V C 0.387 176.378 176.094 -0.171 0.000 1.260 119 V CA 0.389 62.538 62.300 -0.251 0.000 1.244 119 V CB 0.343 31.814 31.823 -0.587 0.000 1.016 119 V HN 0.697 nan 8.190 nan 0.000 0.477 120 I N -0.440 120.099 120.570 -0.052 0.000 3.006 120 I HA 0.429 4.600 4.170 0.002 0.000 0.306 120 I C -1.153 175.031 176.117 0.111 0.000 1.250 120 I CA -0.479 60.855 61.300 0.057 0.000 0.996 120 I CB 3.213 41.305 38.000 0.153 0.000 1.261 120 I HN 0.125 nan 8.210 nan 0.000 0.442 121 E N 2.996 123.256 120.200 0.100 0.000 2.277 121 E HA 0.665 5.016 4.350 0.002 0.000 0.266 121 E C -1.733 174.886 176.600 0.031 0.000 0.901 121 E CA -0.583 55.806 56.400 -0.019 0.000 0.782 121 E CB 3.127 32.773 29.700 -0.089 0.000 1.228 121 E HN 0.376 nan 8.360 nan 0.000 0.424 122 F N -1.179 118.687 119.950 -0.141 0.000 2.685 122 F HA 0.433 4.961 4.527 0.002 0.000 0.315 122 F C -0.694 174.930 175.800 -0.293 0.000 1.126 122 F CA -1.104 56.686 58.000 -0.351 0.000 0.950 122 F CB 1.178 39.839 39.000 -0.565 0.000 1.360 122 F HN 0.147 nan 8.300 nan 0.000 0.469 123 D N 2.545 122.859 120.400 -0.143 0.000 2.590 123 D HA 0.122 4.763 4.640 0.002 0.000 0.280 123 D C 1.191 177.497 176.300 0.009 0.000 1.197 123 D CA -0.141 53.796 54.000 -0.105 0.000 0.967 123 D CB 0.933 41.641 40.800 -0.154 0.000 0.987 123 D HN 0.708 nan 8.370 nan 0.000 0.508 124 L N 3.816 125.147 121.223 0.179 0.000 2.302 124 L HA -0.158 4.183 4.340 0.002 0.000 0.218 124 L C -1.280 175.657 176.870 0.112 0.000 1.100 124 L CA 2.186 57.170 54.840 0.241 0.000 0.774 124 L CB -0.643 41.590 42.059 0.289 0.000 0.896 124 L HN 0.287 nan 8.230 nan 0.000 0.439 125 P HA 0.012 nan 4.420 nan 0.000 0.223 125 P C 1.829 179.137 177.300 0.013 0.000 1.148 125 P CA 0.459 63.577 63.100 0.029 0.000 0.870 125 P CB 0.014 31.723 31.700 0.014 0.000 0.859 126 L N 0.078 121.292 121.223 -0.014 0.000 1.976 126 L HA -0.121 4.220 4.340 0.002 0.000 0.209 126 L C 2.095 178.957 176.870 -0.013 0.000 1.071 126 L CA 1.988 56.813 54.840 -0.026 0.000 0.746 126 L CB -1.617 40.404 42.059 -0.063 0.000 0.890 126 L HN -0.212 nan 8.230 nan 0.000 0.432 127 L N -0.481 120.720 121.223 -0.038 0.000 2.189 127 L HA -0.236 4.105 4.340 0.002 0.000 0.214 127 L C 2.546 179.465 176.870 0.082 0.000 1.097 127 L CA 1.536 56.386 54.840 0.015 0.000 0.764 127 L CB -0.735 41.310 42.059 -0.023 0.000 0.900 127 L HN 0.449 nan 8.230 nan 0.000 0.436 128 E N 0.095 120.336 120.200 0.068 0.000 2.106 128 E HA -0.224 4.127 4.350 0.002 0.000 0.192 128 E C 2.141 178.771 176.600 0.050 0.000 0.984 128 E CA 1.206 57.646 56.400 0.067 0.000 0.806 128 E CB 0.158 29.893 29.700 0.058 0.000 0.750 128 E HN 0.424 nan 8.360 nan 0.000 0.458 129 E N -0.132 120.091 120.200 0.039 0.000 2.431 129 E HA -0.063 4.288 4.350 0.002 0.000 0.200 129 E C 1.260 177.883 176.600 0.037 0.000 0.995 129 E CA 0.354 56.774 56.400 0.033 0.000 0.915 129 E CB 0.225 29.940 29.700 0.024 0.000 0.930 129 E HN -0.007 nan 8.360 nan 0.000 0.496 130 K N 1.458 121.884 120.400 0.043 0.000 2.021 130 K HA 0.213 4.534 4.320 0.002 0.000 0.205 130 K C 1.143 177.783 176.600 0.067 0.000 1.047 130 K CA 0.885 57.203 56.287 0.051 0.000 0.943 130 K CB -0.792 31.738 32.500 0.050 0.000 0.725 130 K HN 0.183 nan 8.250 nan 0.000 0.439 131 A N 1.749 124.621 122.820 0.087 0.000 2.520 131 A HA 0.243 4.564 4.320 0.002 0.000 0.235 131 A C 1.569 179.197 177.584 0.074 0.000 1.065 131 A CA 1.051 53.151 52.037 0.105 0.000 0.764 131 A CB 0.212 19.307 19.000 0.158 0.000 1.002 131 A HN 0.354 nan 8.150 nan 0.000 0.502 132 K N 0.731 121.173 120.400 0.071 0.000 2.057 132 K HA 0.192 4.514 4.320 0.002 0.000 0.206 132 K C 1.155 177.777 176.600 0.037 0.000 1.050 132 K CA 1.983 58.301 56.287 0.052 0.000 0.935 132 K CB -0.510 32.023 32.500 0.054 0.000 0.715 132 K HN 1.798 nan 8.250 nan 0.000 0.439 133 S N -3.102 112.619 115.700 0.035 0.000 2.570 133 S HA 0.442 4.913 4.470 0.002 0.000 0.270 133 S C 0.195 174.775 174.600 -0.034 0.000 1.149 133 S CA 0.263 58.461 58.200 -0.004 0.000 0.837 133 S CB 1.807 64.993 63.200 -0.023 0.000 1.124 133 S HN 0.177 nan 8.310 nan 0.000 0.465 134 T N 2.273 116.766 114.554 -0.102 0.000 3.044 134 T HA 0.377 4.728 4.350 0.002 0.000 0.260 134 T C 0.383 174.791 174.700 -0.488 0.000 1.019 134 T CA -0.171 61.787 62.100 -0.236 0.000 0.921 134 T CB -0.451 68.366 68.868 -0.085 0.000 1.053 134 T HN 0.534 nan 8.240 nan 0.000 0.533 135 L N 2.136 123.164 121.223 -0.324 0.000 2.543 135 L HA 0.132 4.473 4.340 0.002 0.000 0.285 135 L C 0.208 176.785 176.870 -0.489 0.000 1.236 135 L CA 0.502 55.133 54.840 -0.348 0.000 0.871 135 L CB 0.239 42.154 42.059 -0.240 0.000 1.121 135 L HN 0.038 nan 8.230 nan 0.000 0.501 136 T N 3.362 117.632 114.554 -0.473 0.000 3.009 136 T HA 0.310 4.661 4.350 0.002 0.000 0.346 136 T C -2.453 171.989 174.700 -0.429 0.000 1.092 136 T CA -1.188 60.601 62.100 -0.519 0.000 1.080 136 T CB 1.372 69.868 68.868 -0.620 0.000 1.037 136 T HN 0.238 nan 8.240 nan 0.000 0.487 137 P HA 0.274 nan 4.420 nan 0.000 0.268 137 P C -0.871 176.162 177.300 -0.444 0.000 1.205 137 P CA -0.317 62.433 63.100 -0.584 0.000 0.771 137 P CB 0.688 31.696 31.700 -1.153 0.000 0.858 138 V N 4.241 123.974 119.914 -0.302 0.000 2.419 138 V HA 0.417 4.538 4.120 0.002 0.000 0.287 138 V C 0.128 176.161 176.094 -0.101 0.000 1.017 138 V CA -0.617 61.560 62.300 -0.204 0.000 0.844 138 V CB 1.570 33.305 31.823 -0.148 0.000 1.011 138 V HN 0.416 nan 8.190 nan 0.000 0.429 139 V N 2.250 122.149 119.914 -0.025 0.000 3.078 139 V HA 0.736 4.857 4.120 0.002 0.000 0.311 139 V C -0.732 175.426 176.094 0.107 0.000 1.138 139 V CA -1.056 61.289 62.300 0.076 0.000 1.007 139 V CB 2.444 34.383 31.823 0.193 0.000 1.045 139 V HN 0.541 nan 8.190 nan 0.000 0.432 140 I N 2.964 123.587 120.570 0.088 0.000 2.315 140 I HA 0.388 4.559 4.170 0.002 0.000 0.291 140 I C 1.432 177.599 176.117 0.083 0.000 1.006 140 I CA 0.361 61.706 61.300 0.075 0.000 1.265 140 I CB 2.195 40.224 38.000 0.048 0.000 1.387 140 I HN 0.942 nan 8.210 nan 0.000 0.475 141 S N 3.551 119.297 115.700 0.078 0.000 2.439 141 S HA -0.078 4.393 4.470 0.002 0.000 0.224 141 S C 0.997 175.611 174.600 0.023 0.000 1.029 141 S CA 0.396 58.624 58.200 0.047 0.000 0.946 141 S CB -0.560 62.649 63.200 0.016 0.000 0.797 141 S HN 0.810 nan 8.310 nan 0.000 0.504 142 N N 0.553 119.268 118.700 0.026 0.000 2.623 142 N HA 0.152 4.894 4.740 0.002 0.000 0.263 142 N C 1.204 176.725 175.510 0.018 0.000 1.218 142 N CA -0.385 52.676 53.050 0.018 0.000 0.949 142 N CB -0.044 38.454 38.487 0.018 0.000 1.270 142 N HN -0.023 nan 8.380 nan 0.000 0.507 143 M N 2.055 121.667 119.600 0.020 0.000 2.124 143 M HA -0.286 4.195 4.480 0.002 0.000 0.253 143 M C 1.585 177.893 176.300 0.013 0.000 1.077 143 M CA 1.899 57.211 55.300 0.019 0.000 1.085 143 M CB -1.282 31.329 32.600 0.018 0.000 1.320 143 M HN 0.629 nan 8.290 nan 0.000 0.404 144 D N -0.301 120.105 120.400 0.009 0.000 2.170 144 D HA -0.211 4.431 4.640 0.002 0.000 0.193 144 D C 1.480 177.785 176.300 0.008 0.000 1.004 144 D CA 2.329 56.333 54.000 0.007 0.000 0.860 144 D CB -0.590 40.211 40.800 0.003 0.000 0.931 144 D HN 0.539 nan 8.370 nan 0.000 0.448 145 E N 0.856 121.063 120.200 0.010 0.000 2.494 145 E HA 0.199 4.550 4.350 0.002 0.000 0.193 145 E C 1.157 177.765 176.600 0.013 0.000 1.074 145 E CA 0.545 56.952 56.400 0.011 0.000 0.867 145 E CB -0.684 29.023 29.700 0.011 0.000 0.924 145 E HN 0.689 nan 8.360 nan 0.000 0.502 146 I N -4.485 116.093 120.570 0.013 0.000 2.436 146 I HA 0.743 4.914 4.170 0.002 0.000 0.289 146 I C 0.931 177.055 176.117 0.011 0.000 1.010 146 I CA -0.154 61.154 61.300 0.013 0.000 1.098 146 I CB 1.491 39.500 38.000 0.016 0.000 1.266 146 I HN -0.012 nan 8.210 nan 0.000 0.434 147 K N 5.483 125.889 120.400 0.010 0.000 1.984 147 K HA 0.069 4.391 4.320 0.002 0.000 0.209 147 K C 0.787 177.393 176.600 0.009 0.000 1.046 147 K CA 1.326 57.618 56.287 0.009 0.000 0.934 147 K CB -0.289 nan 32.500 nan 0.000 0.717 147 K HN 0.854 nan 8.250 nan 0.000 0.438 148 E N -1.325 118.881 120.200 0.009 0.000 2.256 148 E HA 0.651 5.003 4.350 0.002 0.000 0.267 148 E C -1.839 174.767 176.600 0.010 0.000 0.892 148 E CA -0.771 55.634 56.400 0.009 0.000 0.775 148 E CB 1.853 31.557 29.700 0.007 0.000 1.207 148 E HN 0.289 nan 8.360 nan 0.000 0.420 149 L N 4.872 126.101 121.223 0.010 0.000 2.446 149 L HA 0.473 4.814 4.340 0.002 0.000 0.268 149 L C -1.809 175.065 176.870 0.008 0.000 0.975 149 L CA -0.564 54.282 54.840 0.010 0.000 0.848 149 L CB 0.860 42.926 42.059 0.013 0.000 1.225 149 L HN 0.458 nan 8.230 nan 0.000 0.410 150 I N 4.384 124.958 120.570 0.006 0.000 2.378 150 I HA 0.376 4.547 4.170 0.002 0.000 0.291 150 I C -0.229 175.889 176.117 0.002 0.000 0.992 150 I CA -0.383 60.919 61.300 0.004 0.000 1.154 150 I CB 1.533 39.535 38.000 0.004 0.000 1.315 150 I HN 0.389 nan 8.210 nan 0.000 0.448 151 K N 6.869 127.269 120.400 -0.000 0.000 2.267 151 K HA 0.523 4.844 4.320 0.002 0.000 0.282 151 K C -0.532 176.065 176.600 -0.005 0.000 1.078 151 K CA -0.463 55.822 56.287 -0.004 0.000 0.903 151 K CB 0.907 33.403 32.500 -0.006 0.000 1.111 151 K HN 0.490 nan 8.250 nan 0.000 0.475 152 L N 0.687 121.906 121.223 -0.006 0.000 2.490 152 L HA 0.320 4.662 4.340 0.002 0.000 0.245 152 L C 0.733 177.597 176.870 -0.009 0.000 1.185 152 L CA -0.287 54.549 54.840 -0.006 0.000 0.813 152 L CB 0.838 42.895 42.059 -0.003 0.000 1.233 152 L HN 0.526 nan 8.230 nan 0.000 0.489 153 S N -1.980 113.715 115.700 -0.008 0.000 2.697 153 S HA 0.780 5.251 4.470 0.002 0.000 0.289 153 S C -0.090 174.505 174.600 -0.009 0.000 1.149 153 S CA 0.149 58.343 58.200 -0.010 0.000 0.850 153 S CB 1.329 64.523 63.200 -0.010 0.000 1.151 153 S HN 1.134 nan 8.310 nan 0.000 0.491 154 G N 1.726 110.519 108.800 -0.011 0.000 2.527 154 G HA2 -0.206 3.755 3.960 0.002 0.000 0.268 154 G HA3 -0.206 3.755 3.960 0.002 0.000 0.268 154 G C 0.006 174.901 174.900 -0.009 0.000 1.175 154 G CA 0.125 45.220 45.100 -0.009 0.000 0.962 154 G HN 1.182 nan 8.290 nan 0.000 0.560 155 S N -0.055 115.642 115.700 -0.004 0.000 2.562 155 S HA 0.638 5.109 4.470 0.002 0.000 0.275 155 S C 0.287 174.888 174.600 0.002 0.000 1.281 155 S CA 0.202 58.402 58.200 -0.001 0.000 1.045 155 S CB 1.172 64.373 63.200 0.002 0.000 0.962 155 S HN 1.854 nan 8.310 nan 0.000 0.503 156 V N 0.754 120.671 119.914 0.005 0.000 3.087 156 V HA 0.838 4.959 4.120 0.002 0.000 0.306 156 V C -0.534 175.572 176.094 0.020 0.000 1.187 156 V CA -0.639 61.667 62.300 0.010 0.000 0.999 156 V CB 1.806 33.634 31.823 0.008 0.000 1.049 156 V HN 0.652 nan 8.190 nan 0.000 0.431 157 T N 1.681 116.249 114.554 0.024 0.000 2.881 157 T HA 0.512 4.863 4.350 0.002 0.000 0.290 157 T C -0.562 174.160 174.700 0.037 0.000 1.000 157 T CA -0.098 62.021 62.100 0.031 0.000 0.978 157 T CB 1.572 70.455 68.868 0.025 0.000 0.997 157 T HN 1.742 nan 8.240 nan 0.000 0.443 158 V N 5.226 125.169 119.914 0.048 0.000 2.752 158 V HA 0.355 4.476 4.120 0.002 0.000 0.306 158 V C 1.478 177.598 176.094 0.044 0.000 1.099 158 V CA 1.953 64.286 62.300 0.055 0.000 1.240 158 V CB 0.036 31.900 31.823 0.069 0.000 0.887 158 V HN 1.372 nan 8.190 nan 0.000 0.499 159 G N 4.045 112.873 108.800 0.047 0.000 2.205 159 G HA2 -0.261 3.700 3.960 0.002 0.000 0.269 159 G HA3 -0.261 3.700 3.960 0.002 0.000 0.269 159 G C 0.517 175.435 174.900 0.031 0.000 0.977 159 G CA 0.807 45.931 45.100 0.040 0.000 0.652 159 G HN 0.891 nan 8.290 nan 0.000 0.539 160 E N -0.219 119.999 120.200 0.030 0.000 2.357 160 E HA 0.095 4.446 4.350 0.002 0.000 0.190 160 E C 1.126 177.738 176.600 0.020 0.000 1.022 160 E CA 0.953 57.366 56.400 0.023 0.000 1.068 160 E CB -0.726 28.986 29.700 0.019 0.000 1.465 160 E HN 0.415 nan 8.360 nan 0.000 0.503 161 T N 4.517 119.082 114.554 0.019 0.000 2.930 161 T HA 0.262 4.613 4.350 0.002 0.000 0.306 161 T C -2.408 172.301 174.700 0.015 0.000 1.045 161 T CA -1.101 61.008 62.100 0.014 0.000 1.134 161 T CB 0.824 69.700 68.868 0.013 0.000 0.961 161 T HN -0.063 nan 8.240 nan 0.000 0.545 162 P HA 0.307 nan 4.420 nan 0.000 0.292 162 P C 0.752 178.056 177.300 0.005 0.000 1.283 162 P CA -0.664 62.443 63.100 0.011 0.000 0.835 162 P CB 1.225 32.931 31.700 0.010 0.000 1.017 163 V N 0.638 120.554 119.914 0.004 0.000 3.263 163 V HA 0.367 4.488 4.120 0.002 0.000 0.248 163 V C 0.773 176.864 176.094 -0.004 0.000 1.145 163 V CA 0.677 62.975 62.300 -0.004 0.000 1.107 163 V CB -0.489 31.327 31.823 -0.012 0.000 0.797 163 V HN 0.306 nan 8.190 nan 0.000 0.467 164 I N -0.232 120.339 120.570 0.001 0.000 2.918 164 I HA 0.532 4.703 4.170 0.002 0.000 0.301 164 I C -0.876 175.245 176.117 0.007 0.000 1.312 164 I CA -0.681 60.620 61.300 0.003 0.000 1.007 164 I CB 2.856 40.858 38.000 0.003 0.000 1.281 164 I HN -0.018 nan 8.210 nan 0.000 0.440 165 R N 5.204 125.709 120.500 0.007 0.000 2.670 165 R HA 0.773 5.114 4.340 0.002 0.000 0.289 165 R C -1.211 175.095 176.300 0.010 0.000 0.965 165 R CA -0.846 55.259 56.100 0.009 0.000 0.899 165 R CB 2.974 33.279 30.300 0.008 0.000 1.173 165 R HN 0.618 nan 8.270 nan 0.000 0.456 166 I N -2.546 118.031 120.570 0.012 0.000 2.802 166 I HA 0.619 4.790 4.170 0.002 0.000 0.298 166 I C -1.051 175.074 176.117 0.012 0.000 1.176 166 I CA -0.971 60.336 61.300 0.012 0.000 1.025 166 I CB 2.074 40.083 38.000 0.015 0.000 1.243 166 I HN 0.464 nan 8.210 nan 0.000 0.424 167 K N 3.669 124.076 120.400 0.011 0.000 2.293 167 K HA 0.809 5.130 4.320 0.002 0.000 0.267 167 K C -0.343 176.264 176.600 0.011 0.000 1.010 167 K CA -0.130 56.164 56.287 0.010 0.000 0.875 167 K CB 1.019 nan 32.500 nan 0.000 1.106 167 K HN 1.059 nan 8.250 nan 0.000 0.450 168 K N 0.000 120.407 120.400 0.012 0.000 2.780 168 K HA 0.000 4.321 4.320 0.002 0.000 0.191 168 K CA 0.000 56.294 56.287 0.012 0.000 0.838 168 K CB 0.000 32.509 32.500 0.015 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543