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 1v3y_1_B DATA FIRST_RESID 2 DATA SEQUENCE VYPIRLYGDP VLRRKARPVE DFSGIKRLAE DMLETMFEAK GVGLAAPQIG DATA SEQUENCE LSQRLFVAVE YXXXXXXXXX XXXXXXVRRV YVVANPVITY REGLVEGTEG DATA SEQUENCE XLSLPGLYSE EVPRAERIRV EYQDEEGRGR VLELEGYMAR VFQHEIDHLD DATA SEQUENCE GILFFERLPK PKREAFLEAN RAELVRFQKE AR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.017 176.094 -0.128 0.000 1.182 2 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 2 V CB 0.000 31.849 31.823 0.043 0.000 1.184 3 Y N 1.671 121.976 120.300 0.009 0.000 2.387 3 Y HA 0.774 5.318 4.550 -0.010 0.000 0.330 3 Y C -2.122 173.778 175.900 -0.000 0.000 1.133 3 Y CA -1.973 56.127 58.100 0.000 0.000 1.152 3 Y CB 1.729 40.184 38.460 -0.009 0.000 1.215 3 Y HN 0.518 nan 8.280 nan 0.000 0.466 4 P HA 0.090 nan 4.420 nan 0.000 0.267 4 P C -0.720 176.631 177.300 0.085 0.000 1.205 4 P CA 0.267 63.424 63.100 0.094 0.000 0.765 4 P CB 0.402 32.145 31.700 0.072 0.000 0.828 5 I N 4.035 124.632 120.570 0.046 0.000 2.371 5 I HA 0.167 4.331 4.170 -0.010 0.000 0.290 5 I C 1.051 177.162 176.117 -0.010 0.000 1.028 5 I CA -0.705 60.599 61.300 0.008 0.000 1.345 5 I CB 0.526 38.524 38.000 -0.003 0.000 1.407 5 I HN 0.128 nan 8.210 nan 0.000 0.501 6 R N 6.736 127.218 120.500 -0.030 0.000 2.491 6 R HA 0.402 4.737 4.340 -0.010 0.000 0.283 6 R C -0.462 175.813 176.300 -0.042 0.000 1.072 6 R CA -0.289 55.792 56.100 -0.031 0.000 1.048 6 R CB 0.256 30.529 30.300 -0.046 0.000 0.983 6 R HN 0.550 nan 8.270 nan 0.000 0.450 7 L N 2.357 123.563 121.223 -0.029 0.000 2.375 7 L HA 0.300 4.634 4.340 -0.010 0.000 0.268 7 L C 0.377 177.264 176.870 0.028 0.000 1.058 7 L CA -1.247 53.568 54.840 -0.043 0.000 0.803 7 L CB 0.288 42.323 42.059 -0.040 0.000 1.212 7 L HN 0.450 nan 8.230 nan 0.000 0.451 8 Y N 1.239 121.507 120.300 -0.053 0.000 2.944 8 Y HA 0.103 4.648 4.550 -0.008 0.000 0.340 8 Y C 1.055 177.028 175.900 0.122 0.000 1.275 8 Y CA 1.658 59.806 58.100 0.079 0.000 1.590 8 Y CB 0.197 38.777 38.460 0.201 0.000 1.218 8 Y HN 0.745 nan 8.280 nan 0.000 0.576 9 G N 3.677 112.140 108.800 -0.563 0.000 2.307 9 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.210 9 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.210 9 G C -0.102 174.689 174.900 -0.182 0.000 1.005 9 G CA -0.072 44.808 45.100 -0.367 0.000 0.634 9 G HN 0.754 nan 8.290 nan 0.000 0.496 10 D N 2.381 122.710 120.400 -0.118 0.000 2.401 10 D HA 0.318 4.952 4.640 -0.010 0.000 0.254 10 D C -0.269 175.977 176.300 -0.091 0.000 1.192 10 D CA -1.060 52.894 54.000 -0.077 0.000 0.885 10 D CB 1.663 42.434 40.800 -0.049 0.000 1.147 10 D HN 0.204 nan 8.370 nan 0.000 0.478 11 P HA -0.125 nan 4.420 nan 0.000 0.226 11 P C 1.578 178.844 177.300 -0.057 0.000 1.153 11 P CA 0.151 63.209 63.100 -0.069 0.000 0.777 11 P CB 0.370 32.038 31.700 -0.053 0.000 0.794 12 V N 0.176 120.058 119.914 -0.054 0.000 2.568 12 V HA -0.194 3.920 4.120 -0.010 0.000 0.253 12 V C 2.263 178.325 176.094 -0.053 0.000 1.072 12 V CA 1.446 63.714 62.300 -0.052 0.000 1.084 12 V CB -1.003 30.787 31.823 -0.055 0.000 0.676 12 V HN 0.011 nan 8.190 nan 0.000 0.469 13 L N -0.838 120.353 121.223 -0.053 0.000 2.376 13 L HA 0.015 4.349 4.340 -0.010 0.000 0.219 13 L C 2.265 179.124 176.870 -0.019 0.000 1.133 13 L CA 0.773 55.593 54.840 -0.032 0.000 0.816 13 L CB -0.284 41.766 42.059 -0.016 0.000 0.933 13 L HN 0.193 nan 8.230 nan 0.000 0.449 14 R N -0.728 119.748 120.500 -0.039 0.000 2.437 14 R HA 0.191 4.525 4.340 -0.010 0.000 0.257 14 R C 0.316 176.593 176.300 -0.039 0.000 0.927 14 R CA -0.024 56.051 56.100 -0.041 0.000 1.078 14 R CB 0.229 30.499 30.300 -0.049 0.000 1.161 14 R HN 0.151 nan 8.270 nan 0.000 0.529 15 R N 0.119 120.597 120.500 -0.037 0.000 2.583 15 R HA 0.245 4.579 4.340 -0.010 0.000 0.268 15 R C -0.240 176.041 176.300 -0.032 0.000 1.101 15 R CA -0.505 55.575 56.100 -0.034 0.000 1.180 15 R CB 0.576 30.856 30.300 -0.034 0.000 1.128 15 R HN -0.194 nan 8.270 nan 0.000 0.568 16 K N 1.201 121.584 120.400 -0.028 0.000 2.263 16 K HA 0.266 4.580 4.320 -0.010 0.000 0.282 16 K C -0.708 175.878 176.600 -0.023 0.000 1.089 16 K CA -0.229 56.043 56.287 -0.025 0.000 0.907 16 K CB 0.942 33.429 32.500 -0.022 0.000 1.148 16 K HN 0.652 nan 8.250 nan 0.000 0.470 17 A N 4.395 127.201 122.820 -0.022 0.000 2.483 17 A HA 0.183 4.497 4.320 -0.010 0.000 0.238 17 A C -0.159 177.413 177.584 -0.022 0.000 1.070 17 A CA -0.257 51.764 52.037 -0.025 0.000 0.770 17 A CB 0.322 19.308 19.000 -0.023 0.000 1.008 17 A HN 0.700 nan 8.150 nan 0.000 0.497 18 R N 1.414 121.896 120.500 -0.030 0.000 2.441 18 R HA 0.358 4.693 4.340 -0.010 0.000 0.284 18 R C -2.719 173.562 176.300 -0.031 0.000 1.070 18 R CA -2.455 53.628 56.100 -0.028 0.000 1.047 18 R CB -0.367 29.911 30.300 -0.036 0.000 1.016 18 R HN 0.426 nan 8.270 nan 0.000 0.477 19 P HA -0.033 nan 4.420 nan 0.000 0.266 19 P C -0.275 176.990 177.300 -0.058 0.000 1.195 19 P CA -0.048 63.044 63.100 -0.014 0.000 0.768 19 P CB 0.388 32.096 31.700 0.013 0.000 0.838 20 V N 4.200 124.054 119.914 -0.099 0.000 2.470 20 V HA 0.025 4.139 4.120 -0.010 0.000 0.276 20 V C 1.390 177.360 176.094 -0.207 0.000 1.040 20 V CA 0.605 62.743 62.300 -0.271 0.000 1.008 20 V CB 0.429 31.927 31.823 -0.542 0.000 0.990 20 V HN 0.578 nan 8.190 nan 0.000 0.477 21 E N 2.032 122.127 120.200 -0.175 0.000 2.256 21 E HA 0.084 4.428 4.350 -0.010 0.000 0.198 21 E C 0.311 176.911 176.600 0.000 0.000 0.908 21 E CA 0.154 56.544 56.400 -0.015 0.000 0.915 21 E CB 0.322 30.024 29.700 0.003 0.000 0.890 21 E HN 0.724 nan 8.360 nan 0.000 0.484 22 D N -0.146 120.177 120.400 -0.127 0.000 2.359 22 D HA 0.132 4.766 4.640 -0.010 0.000 0.230 22 D C -0.263 175.933 176.300 -0.174 0.000 1.118 22 D CA -0.465 53.504 54.000 -0.051 0.000 0.844 22 D CB 0.287 41.062 40.800 -0.042 0.000 1.059 22 D HN -0.171 nan 8.370 nan 0.000 0.493 23 F N 1.453 121.402 119.950 -0.002 0.000 2.765 23 F HA -0.019 4.502 4.527 -0.010 0.000 0.302 23 F C 2.544 178.345 175.800 0.001 0.000 1.111 23 F CA 0.044 58.043 58.000 -0.002 0.000 1.359 23 F CB 0.140 39.139 39.000 -0.002 0.000 1.097 23 F HN 0.376 nan 8.300 nan 0.000 0.577 24 S N -0.206 115.565 115.700 0.117 0.000 2.387 24 S HA -0.180 4.284 4.470 -0.010 0.000 0.230 24 S C 2.170 176.804 174.600 0.056 0.000 1.035 24 S CA 1.525 59.772 58.200 0.078 0.000 1.014 24 S CB -1.027 62.203 63.200 0.051 0.000 0.836 24 S HN 0.352 nan 8.310 nan 0.000 0.466 25 G N 0.251 109.068 108.800 0.029 0.000 3.088 25 G HA2 0.298 4.252 3.960 -0.010 0.000 0.217 25 G HA3 0.298 4.252 3.960 -0.010 0.000 0.217 25 G C 1.125 176.037 174.900 0.020 0.000 1.159 25 G CA 0.002 45.115 45.100 0.021 0.000 0.760 25 G HN 0.418 nan 8.290 nan 0.000 0.550 26 I N 1.053 121.639 120.570 0.027 0.000 2.315 26 I HA -0.106 4.058 4.170 -0.010 0.000 0.248 26 I C 2.484 178.632 176.117 0.053 0.000 1.117 26 I CA 1.193 62.508 61.300 0.025 0.000 1.404 26 I CB -0.604 37.430 38.000 0.057 0.000 1.071 26 I HN 0.223 nan 8.210 nan 0.000 0.419 27 K N 0.807 121.251 120.400 0.073 0.000 2.032 27 K HA -0.248 4.066 4.320 -0.010 0.000 0.209 27 K C 2.332 178.963 176.600 0.052 0.000 1.048 27 K CA 1.585 57.910 56.287 0.062 0.000 0.927 27 K CB 0.017 32.553 32.500 0.060 0.000 0.712 27 K HN -0.041 nan 8.250 nan 0.000 0.441 28 R N 0.925 121.456 120.500 0.050 0.000 2.090 28 R HA -0.066 4.268 4.340 -0.010 0.000 0.228 28 R C 2.164 178.505 176.300 0.068 0.000 1.110 28 R CA 1.018 57.151 56.100 0.055 0.000 0.973 28 R CB -0.784 29.546 30.300 0.050 0.000 0.869 28 R HN 0.277 nan 8.270 nan 0.000 0.440 29 L N 0.241 121.498 121.223 0.057 0.000 2.017 29 L HA 0.012 4.346 4.340 -0.010 0.000 0.208 29 L C 2.033 178.932 176.870 0.049 0.000 1.073 29 L CA 2.313 57.189 54.840 0.061 0.000 0.745 29 L CB -1.071 40.989 42.059 0.002 0.000 0.894 29 L HN 0.222 nan 8.230 nan 0.000 0.432 30 A N -0.826 122.011 122.820 0.027 0.000 1.933 30 A HA -0.239 4.075 4.320 -0.010 0.000 0.218 30 A C 2.152 179.759 177.584 0.039 0.000 1.175 30 A CA 1.846 53.893 52.037 0.016 0.000 0.628 30 A CB -0.657 18.350 19.000 0.012 0.000 0.814 30 A HN 0.636 nan 8.150 nan 0.000 0.444 31 E N -0.250 119.987 120.200 0.061 0.000 2.110 31 E HA -0.183 4.162 4.350 -0.010 0.000 0.193 31 E C 1.334 177.994 176.600 0.101 0.000 0.988 31 E CA 1.202 57.650 56.400 0.080 0.000 0.804 31 E CB -0.153 29.592 29.700 0.075 0.000 0.745 31 E HN 0.526 nan 8.360 nan 0.000 0.458 32 D N 0.060 120.533 120.400 0.121 0.000 2.183 32 D HA -0.080 4.554 4.640 -0.010 0.000 0.203 32 D C 1.848 178.258 176.300 0.184 0.000 0.969 32 D CA 0.867 54.968 54.000 0.170 0.000 0.842 32 D CB -0.028 40.938 40.800 0.276 0.000 0.957 32 D HN 0.183 nan 8.370 nan 0.000 0.484 33 M N -0.124 119.546 119.600 0.118 0.000 2.117 33 M HA -0.097 4.377 4.480 -0.010 0.000 0.262 33 M C 2.193 178.495 176.300 0.003 0.000 1.065 33 M CA 1.012 56.340 55.300 0.046 0.000 1.114 33 M CB -0.159 32.427 32.600 -0.023 0.000 1.361 33 M HN -0.007 nan 8.290 nan 0.000 0.408 34 L N -0.197 121.020 121.223 -0.011 0.000 2.046 34 L HA -0.230 4.104 4.340 -0.010 0.000 0.208 34 L C 2.534 179.399 176.870 -0.009 0.000 1.077 34 L CA 1.464 56.232 54.840 -0.119 0.000 0.747 34 L CB -0.647 41.394 42.059 -0.029 0.000 0.896 34 L HN 0.382 nan 8.230 nan 0.000 0.432 35 E N -0.406 119.891 120.200 0.162 0.000 2.085 35 E HA -0.221 4.123 4.350 -0.010 0.000 0.194 35 E C 1.962 178.670 176.600 0.180 0.000 0.994 35 E CA 1.849 58.391 56.400 0.237 0.000 0.801 35 E CB 0.086 29.886 29.700 0.165 0.000 0.743 35 E HN 0.426 nan 8.360 nan 0.000 0.453 36 T N 1.359 115.986 114.554 0.121 0.000 2.708 36 T HA -0.211 4.133 4.350 -0.010 0.000 0.266 36 T C 1.806 176.550 174.700 0.072 0.000 1.037 36 T CA 1.565 63.728 62.100 0.105 0.000 1.146 36 T CB -0.245 68.696 68.868 0.122 0.000 0.865 36 T HN 0.268 nan 8.240 nan 0.000 0.435 37 M N -0.025 119.573 119.600 -0.003 0.000 2.086 37 M HA -0.095 4.379 4.480 -0.010 0.000 0.261 37 M C 1.792 178.110 176.300 0.030 0.000 1.067 37 M CA 1.835 57.101 55.300 -0.057 0.000 1.116 37 M CB -0.289 32.181 32.600 -0.217 0.000 1.348 37 M HN 0.174 nan 8.290 nan 0.000 0.407 38 F N 0.899 120.908 119.950 0.098 0.000 2.102 38 F HA -0.200 4.320 4.527 -0.011 0.000 0.298 38 F C 2.511 178.366 175.800 0.092 0.000 1.105 38 F CA 1.976 60.044 58.000 0.114 0.000 1.239 38 F CB -1.050 38.012 39.000 0.103 0.000 0.991 38 F HN 0.320 nan 8.300 nan 0.000 0.474 39 E N -0.047 120.316 120.200 0.273 0.000 2.153 39 E HA -0.153 4.191 4.350 -0.010 0.000 0.194 39 E C 1.966 178.644 176.600 0.130 0.000 0.988 39 E CA 1.013 57.513 56.400 0.165 0.000 0.811 39 E CB -0.159 29.616 29.700 0.125 0.000 0.746 39 E HN 0.274 nan 8.360 nan 0.000 0.466 40 A N 0.303 123.197 122.820 0.124 0.000 2.251 40 A HA 0.040 4.354 4.320 -0.010 0.000 0.209 40 A C 0.256 177.906 177.584 0.110 0.000 1.187 40 A CA 0.210 52.305 52.037 0.097 0.000 0.823 40 A CB 0.061 19.104 19.000 0.072 0.000 0.846 40 A HN 0.149 nan 8.150 nan 0.000 0.486 41 K N -1.191 119.298 120.400 0.148 0.000 3.117 41 K HA -0.156 4.158 4.320 -0.010 0.000 0.269 41 K C 0.465 177.161 176.600 0.160 0.000 1.098 41 K CA 0.842 57.224 56.287 0.160 0.000 0.785 41 K CB -2.386 30.181 32.500 0.111 0.000 1.242 41 K HN 0.702 nan 8.250 nan 0.000 0.491 42 G N -0.403 108.487 108.800 0.149 0.000 2.511 42 G HA2 0.519 4.473 3.960 -0.010 0.000 0.316 42 G HA3 0.519 4.473 3.960 -0.010 0.000 0.316 42 G C 1.003 175.994 174.900 0.152 0.000 1.210 42 G CA -0.191 44.980 45.100 0.117 0.000 0.969 42 G HN 0.254 nan 8.290 nan 0.000 0.492 43 V N -2.792 117.195 119.914 0.122 0.000 3.556 43 V HA 0.649 4.763 4.120 -0.010 0.000 0.287 43 V C 0.736 176.843 176.094 0.020 0.000 1.422 43 V CA 0.620 62.996 62.300 0.126 0.000 1.038 43 V CB 0.026 31.998 31.823 0.248 0.000 0.850 43 V HN 1.102 nan 8.190 nan 0.000 0.437 44 G N 0.129 108.923 108.800 -0.011 0.000 2.704 44 G HA2 0.684 4.639 3.960 -0.010 0.000 0.293 44 G HA3 0.684 4.639 3.960 -0.010 0.000 0.293 44 G C -2.279 172.614 174.900 -0.012 0.000 1.421 44 G CA -0.701 44.389 45.100 -0.017 0.000 0.870 44 G HN 0.397 nan 8.290 nan 0.000 0.492 45 L N 0.535 121.758 121.223 0.000 0.000 2.641 45 L HA 0.776 5.110 4.340 -0.010 0.000 0.261 45 L C -0.262 176.601 176.870 -0.011 0.000 0.926 45 L CA -0.340 54.482 54.840 -0.031 0.000 0.917 45 L CB 1.663 43.691 42.059 -0.050 0.000 1.361 45 L HN 1.158 nan 8.230 nan 0.000 0.417 46 A N 3.168 125.932 122.820 -0.094 0.000 2.312 46 A HA 0.793 5.107 4.320 -0.010 0.000 0.328 46 A C 1.096 178.607 177.584 -0.121 0.000 1.158 46 A CA 0.042 52.042 52.037 -0.062 0.000 0.821 46 A CB 1.329 20.269 19.000 -0.100 0.000 1.170 46 A HN 1.302 nan 8.150 nan 0.000 0.490 47 A N 2.186 124.957 122.820 -0.082 0.000 1.948 47 A HA -0.036 4.278 4.320 -0.010 0.000 0.220 47 A C -0.408 177.084 177.584 -0.153 0.000 1.177 47 A CA 2.200 54.158 52.037 -0.132 0.000 0.636 47 A CB -1.623 17.308 19.000 -0.115 0.000 0.815 47 A HN 0.597 nan 8.150 nan 0.000 0.449 48 P HA -0.181 nan 4.420 nan 0.000 0.218 48 P C 1.240 178.444 177.300 -0.161 0.000 1.148 48 P CA 1.417 64.438 63.100 -0.132 0.000 0.822 48 P CB -0.149 31.486 31.700 -0.108 0.000 0.784 49 Q N -0.737 118.931 119.800 -0.220 0.000 2.437 49 Q HA -0.073 4.261 4.340 -0.010 0.000 0.210 49 Q C 1.523 177.440 176.000 -0.138 0.000 0.972 49 Q CA 0.827 56.510 55.803 -0.201 0.000 0.903 49 Q CB -0.483 28.095 28.738 -0.267 0.000 0.967 49 Q HN 0.443 nan 8.270 nan 0.000 0.486 50 I N -5.135 115.335 120.570 -0.168 0.000 3.877 50 I HA 0.490 4.654 4.170 -0.010 0.000 0.332 50 I C 0.712 176.714 176.117 -0.192 0.000 1.525 50 I CA 0.064 61.250 61.300 -0.189 0.000 1.146 50 I CB 0.512 38.289 38.000 -0.372 0.000 1.137 50 I HN 0.049 nan 8.210 nan 0.000 0.424 51 G N 1.764 110.482 108.800 -0.136 0.000 2.132 51 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.234 51 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.234 51 G C -0.207 174.630 174.900 -0.105 0.000 0.989 51 G CA 0.058 45.100 45.100 -0.097 0.000 0.676 51 G HN 0.392 nan 8.290 nan 0.000 0.522 52 L N 1.095 122.237 121.223 -0.135 0.000 2.319 52 L HA 0.586 4.920 4.340 -0.010 0.000 0.281 52 L C 0.732 177.542 176.870 -0.100 0.000 1.005 52 L CA -0.604 54.163 54.840 -0.121 0.000 0.828 52 L CB 2.069 44.032 42.059 -0.160 0.000 1.227 52 L HN 0.118 nan 8.230 nan 0.000 0.415 53 S N 3.871 119.524 115.700 -0.077 0.000 4.087 53 S HA 0.254 4.718 4.470 -0.010 0.000 0.213 53 S C -0.249 174.314 174.600 -0.062 0.000 1.415 53 S CA -0.333 57.829 58.200 -0.063 0.000 0.893 53 S CB -0.426 62.743 63.200 -0.051 0.000 1.529 53 S HN 0.577 nan 8.310 nan 0.000 0.457 54 Q N 1.690 121.449 119.800 -0.069 0.000 2.359 54 Q HA 0.362 4.696 4.340 -0.010 0.000 0.274 54 Q C -0.702 175.267 176.000 -0.051 0.000 1.074 54 Q CA -0.798 54.962 55.803 -0.073 0.000 0.810 54 Q CB 1.920 30.597 28.738 -0.103 0.000 1.342 54 Q HN 0.386 nan 8.270 nan 0.000 0.427 55 R N 1.796 122.273 120.500 -0.038 0.000 3.268 55 R HA 0.263 4.597 4.340 -0.010 0.000 0.217 55 R C -0.894 175.407 176.300 0.001 0.000 1.568 55 R CA -0.104 55.997 56.100 0.003 0.000 1.322 55 R CB -0.269 30.043 30.300 0.019 0.000 1.280 55 R HN 0.248 nan 8.270 nan 0.000 0.667 56 L N 3.119 124.344 121.223 0.004 0.000 2.493 56 L HA 0.532 4.866 4.340 -0.010 0.000 0.265 56 L C -1.454 175.442 176.870 0.044 0.000 0.954 56 L CA -0.854 53.965 54.840 -0.035 0.000 0.844 56 L CB 1.558 43.571 42.059 -0.077 0.000 1.302 56 L HN 0.318 nan 8.230 nan 0.000 0.405 57 F N 4.092 123.968 119.950 -0.123 0.000 2.643 57 F HA 0.916 5.437 4.527 -0.009 0.000 0.314 57 F C -1.127 174.576 175.800 -0.162 0.000 1.096 57 F CA -0.924 56.983 58.000 -0.156 0.000 0.953 57 F CB 1.299 40.187 39.000 -0.187 0.000 1.345 57 F HN 0.404 nan 8.300 nan 0.000 0.468 58 V N -0.314 119.651 119.914 0.087 0.000 2.864 58 V HA 1.053 5.167 4.120 -0.010 0.000 0.314 58 V C -0.715 175.458 176.094 0.132 0.000 1.073 58 V CA -0.484 61.815 62.300 -0.001 0.000 0.956 58 V CB 0.870 32.662 31.823 -0.053 0.000 1.023 58 V HN 1.820 nan 8.190 nan 0.000 0.435 59 A N 2.415 125.294 122.820 0.098 0.000 2.612 59 A HA 0.954 5.269 4.320 -0.010 0.000 0.293 59 A C -0.811 176.865 177.584 0.154 0.000 1.075 59 A CA -0.101 52.023 52.037 0.145 0.000 0.680 59 A CB 1.891 21.041 19.000 0.249 0.000 1.279 59 A HN 2.458 nan 8.150 nan 0.000 0.411 60 V N -1.585 118.380 119.914 0.085 0.000 2.841 60 V HA 0.801 4.915 4.120 -0.010 0.000 0.310 60 V C -0.540 175.574 176.094 0.034 0.000 1.090 60 V CA -0.610 61.687 62.300 -0.004 0.000 0.930 60 V CB 1.756 33.442 31.823 -0.230 0.000 1.014 60 V HN 1.005 nan 8.190 nan 0.000 0.425 61 E N 2.554 122.792 120.200 0.062 0.000 2.109 61 E HA 0.439 4.783 4.350 -0.010 0.000 0.278 61 E C -1.416 175.183 176.600 -0.003 0.000 0.954 61 E CA -0.540 55.931 56.400 0.119 0.000 0.779 61 E CB 0.978 30.806 29.700 0.214 0.000 1.093 61 E HN 0.750 nan 8.360 nan 0.000 0.401 79 R N 2.374 122.893 120.500 0.033 0.000 2.087 79 R HA 0.462 4.796 4.340 -0.010 0.000 0.216 79 R C 0.410 176.693 176.300 -0.029 0.000 1.114 79 R CA 0.297 56.410 56.100 0.022 0.000 1.002 79 R CB 0.400 30.732 30.300 0.053 0.000 0.903 79 R HN 0.768 nan 8.270 nan 0.000 0.445 80 R N 0.351 120.806 120.500 -0.075 0.000 2.673 80 R HA 0.394 4.728 4.340 -0.010 0.000 0.281 80 R C -1.491 174.634 176.300 -0.291 0.000 0.991 80 R CA -0.778 55.186 56.100 -0.226 0.000 0.896 80 R CB 2.367 32.476 30.300 -0.319 0.000 1.201 80 R HN -0.047 nan 8.270 nan 0.000 0.457 81 V N 3.276 122.988 119.914 -0.337 0.000 2.628 81 V HA 0.516 4.631 4.120 -0.010 0.000 0.306 81 V C -1.210 174.666 176.094 -0.365 0.000 1.045 81 V CA -0.662 61.503 62.300 -0.225 0.000 0.905 81 V CB 1.735 33.528 31.823 -0.052 0.000 0.997 81 V HN 0.557 nan 8.190 nan 0.000 0.436 82 Y N 2.565 122.876 120.300 0.018 0.000 2.391 82 Y HA 0.656 5.200 4.550 -0.011 0.000 0.341 82 Y C -0.186 175.634 175.900 -0.134 0.000 0.965 82 Y CA -0.897 57.194 58.100 -0.015 0.000 1.067 82 Y CB 2.219 40.717 38.460 0.063 0.000 1.199 82 Y HN 0.304 nan 8.280 nan 0.000 0.450 83 V N 4.604 124.525 119.914 0.011 0.000 2.378 83 V HA 0.502 4.616 4.120 -0.010 0.000 0.288 83 V C -0.855 175.137 176.094 -0.170 0.000 1.016 83 V CA -0.815 61.427 62.300 -0.098 0.000 0.840 83 V CB 1.478 33.297 31.823 -0.007 0.000 0.994 83 V HN 0.527 nan 8.190 nan 0.000 0.431 84 V N 4.444 124.064 119.914 -0.491 0.000 2.380 84 V HA 0.788 4.902 4.120 -0.010 0.000 0.286 84 V C 0.276 176.146 176.094 -0.374 0.000 1.015 84 V CA -0.447 61.466 62.300 -0.645 0.000 0.834 84 V CB 1.562 32.443 31.823 -1.571 0.000 1.009 84 V HN 0.937 nan 8.190 nan 0.000 0.428 85 A N 3.826 126.653 122.820 0.010 0.000 2.325 85 A HA 0.735 5.050 4.320 -0.010 0.000 0.333 85 A C 0.570 178.256 177.584 0.170 0.000 1.155 85 A CA -0.608 51.495 52.037 0.110 0.000 0.814 85 A CB 0.415 19.605 19.000 0.317 0.000 1.206 85 A HN 0.915 nan 8.150 nan 0.000 0.482 86 N N -0.032 118.744 118.700 0.128 0.000 2.699 86 N HA -0.112 4.623 4.740 -0.010 0.000 0.256 86 N C -2.553 173.048 175.510 0.152 0.000 0.993 86 N CA 1.131 54.259 53.050 0.130 0.000 0.759 86 N CB -1.575 37.003 38.487 0.151 0.000 0.906 86 N HN 0.567 nan 8.380 nan 0.000 0.541 87 P HA 0.289 nan 4.420 nan 0.000 0.278 87 P C -0.204 177.190 177.300 0.157 0.000 1.238 87 P CA -0.228 62.993 63.100 0.201 0.000 0.794 87 P CB 1.360 33.189 31.700 0.216 0.000 0.955 88 V N 4.172 124.182 119.914 0.160 0.000 2.623 88 V HA 0.291 4.405 4.120 -0.010 0.000 0.304 88 V C 0.424 176.592 176.094 0.123 0.000 1.054 88 V CA -0.669 61.700 62.300 0.116 0.000 0.882 88 V CB 1.857 33.734 31.823 0.090 0.000 1.002 88 V HN 0.419 nan 8.190 nan 0.000 0.424 89 I N 4.300 124.927 120.570 0.096 0.000 2.452 89 I HA 0.149 4.314 4.170 -0.010 0.000 0.287 89 I C 1.532 177.698 176.117 0.081 0.000 1.079 89 I CA 0.277 61.629 61.300 0.087 0.000 1.387 89 I CB 1.572 39.600 38.000 0.047 0.000 1.404 89 I HN 0.879 nan 8.210 nan 0.000 0.522 90 T N 2.860 117.479 114.554 0.108 0.000 3.044 90 T HA 0.082 4.426 4.350 -0.010 0.000 0.250 90 T C -0.132 174.679 174.700 0.184 0.000 1.081 90 T CA 0.082 62.252 62.100 0.118 0.000 1.040 90 T CB 0.049 68.982 68.868 0.108 0.000 0.962 90 T HN 0.481 nan 8.240 nan 0.000 0.506 91 Y N 1.668 121.979 120.300 0.019 0.000 2.474 91 Y HA 0.532 5.076 4.550 -0.009 0.000 0.326 91 Y C -1.520 174.383 175.900 0.006 0.000 1.160 91 Y CA -1.675 56.431 58.100 0.010 0.000 1.056 91 Y CB 1.294 39.758 38.460 0.008 0.000 1.330 91 Y HN 0.362 nan 8.280 nan 0.000 0.447 92 R N 3.806 123.793 120.500 -0.855 0.000 2.739 92 R HA 0.799 5.133 4.340 -0.010 0.000 0.271 92 R C -1.896 173.913 176.300 -0.818 0.000 1.010 92 R CA -1.032 54.644 56.100 -0.708 0.000 0.897 92 R CB 2.822 32.943 30.300 -0.297 0.000 1.236 92 R HN 0.716 nan 8.270 nan 0.000 0.466 93 E N 0.840 120.748 120.200 -0.487 0.000 2.372 93 E HA 0.502 4.846 4.350 -0.010 0.000 0.279 93 E C -0.816 175.709 176.600 -0.126 0.000 0.946 93 E CA -0.188 56.053 56.400 -0.265 0.000 0.769 93 E CB 2.051 31.655 29.700 -0.161 0.000 1.230 93 E HN 1.059 nan 8.360 nan 0.000 0.442 94 G N 1.594 110.349 108.800 -0.074 0.000 2.756 94 G HA2 -0.023 3.931 3.960 -0.010 0.000 0.678 94 G HA3 -0.023 3.931 3.960 -0.010 0.000 0.678 94 G C -1.732 173.143 174.900 -0.042 0.000 1.349 94 G CA -0.340 44.735 45.100 -0.041 0.000 0.847 94 G HN 0.552 nan 8.290 nan 0.000 0.548 95 L N -0.104 121.104 121.223 -0.024 0.000 2.614 95 L HA 0.717 5.051 4.340 -0.010 0.000 0.264 95 L C -0.786 176.079 176.870 -0.008 0.000 0.940 95 L CA -0.568 54.260 54.840 -0.021 0.000 0.903 95 L CB 1.573 43.621 42.059 -0.019 0.000 1.306 95 L HN 1.002 nan 8.230 nan 0.000 0.410 96 V N 4.123 124.033 119.914 -0.006 0.000 2.760 96 V HA 0.463 4.577 4.120 -0.010 0.000 0.309 96 V C -0.279 175.821 176.094 0.009 0.000 1.077 96 V CA -0.775 61.528 62.300 0.005 0.000 0.910 96 V CB 2.578 34.407 31.823 0.010 0.000 1.008 96 V HN 0.707 nan 8.190 nan 0.000 0.424 97 E N 1.965 122.175 120.200 0.016 0.000 2.266 97 E HA 0.712 5.056 4.350 -0.010 0.000 0.277 97 E C 0.118 176.735 176.600 0.030 0.000 1.018 97 E CA -0.208 56.206 56.400 0.023 0.000 0.840 97 E CB 2.125 31.841 29.700 0.027 0.000 1.082 97 E HN 0.908 nan 8.360 nan 0.000 0.395 98 G N 0.903 109.723 108.800 0.034 0.000 2.600 98 G HA2 0.283 4.237 3.960 -0.010 0.000 0.293 98 G HA3 0.283 4.237 3.960 -0.010 0.000 0.293 98 G C -1.039 173.884 174.900 0.038 0.000 1.408 98 G CA -0.639 44.485 45.100 0.040 0.000 0.782 98 G HN 0.332 nan 8.290 nan 0.000 0.482 99 T N 1.379 115.958 114.554 0.041 0.000 2.817 99 T HA 0.536 4.880 4.350 -0.010 0.000 0.293 99 T C -0.395 174.302 174.700 -0.005 0.000 0.964 99 T CA 0.143 62.262 62.100 0.033 0.000 1.085 99 T CB 0.904 69.789 68.868 0.027 0.000 0.921 99 T HN 0.440 nan 8.240 nan 0.000 0.502 100 E N 0.857 120.999 120.200 -0.097 0.000 2.340 100 E HA 0.616 4.961 4.350 -0.010 0.000 0.273 100 E C -0.163 176.129 176.600 -0.514 0.000 0.891 100 E CA -1.065 55.148 56.400 -0.313 0.000 0.757 100 E CB 2.394 31.827 29.700 -0.444 0.000 1.231 100 E HN 0.684 nan 8.360 nan 0.000 0.439 104 S N 0.748 116.439 115.700 -0.016 0.000 2.527 104 S HA 0.216 4.680 4.470 -0.010 0.000 0.222 104 S C 0.655 175.124 174.600 -0.218 0.000 0.985 104 S CA 0.606 58.761 58.200 -0.075 0.000 0.921 104 S CB 0.129 63.335 63.200 0.010 0.000 0.772 104 S HN 0.103 nan 8.310 nan 0.000 0.529 105 L N 2.237 123.364 121.223 -0.160 0.000 2.839 105 L HA 0.353 4.687 4.340 -0.010 0.000 0.259 105 L C -2.598 174.196 176.870 -0.127 0.000 1.369 105 L CA -1.943 52.743 54.840 -0.255 0.000 0.845 105 L CB 0.434 42.607 42.059 0.190 0.000 1.181 105 L HN -0.114 nan 8.230 nan 0.000 0.529 106 P HA 0.154 nan 4.420 nan 0.000 0.263 106 P C 1.039 178.417 177.300 0.131 0.000 1.195 106 P CA 0.995 64.081 63.100 -0.024 0.000 0.762 106 P CB 1.165 32.857 31.700 -0.014 0.000 0.799 107 G N 2.443 111.280 108.800 0.062 0.000 2.217 107 G HA2 -0.212 3.742 3.960 -0.010 0.000 0.246 107 G HA3 -0.212 3.742 3.960 -0.010 0.000 0.246 107 G C -0.065 174.901 174.900 0.111 0.000 0.990 107 G CA -0.206 44.991 45.100 0.161 0.000 0.627 107 G HN 0.484 nan 8.290 nan 0.000 0.522 108 L N 0.008 121.220 121.223 -0.019 0.000 2.325 108 L HA 0.781 5.115 4.340 -0.010 0.000 0.279 108 L C -0.013 176.810 176.870 -0.078 0.000 1.054 108 L CA -1.047 53.870 54.840 0.128 0.000 0.804 108 L CB 1.080 43.343 42.059 0.339 0.000 1.200 108 L HN 0.140 nan 8.230 nan 0.000 0.436 109 Y N 0.207 120.771 120.300 0.440 0.000 2.597 109 Y HA 0.439 4.990 4.550 0.002 0.000 0.340 109 Y C -0.063 176.100 175.900 0.438 0.000 1.097 109 Y CA -0.702 57.568 58.100 0.283 0.000 1.037 109 Y CB 2.394 40.920 38.460 0.109 0.000 1.305 109 Y HN 0.487 nan 8.280 nan 0.000 0.463 110 S N 0.282 116.238 115.700 0.427 0.000 2.542 110 S HA 0.391 4.855 4.470 -0.010 0.000 0.293 110 S C -0.216 174.500 174.600 0.193 0.000 1.089 110 S CA -0.646 57.770 58.200 0.361 0.000 0.961 110 S CB 1.187 64.608 63.200 0.369 0.000 1.062 110 S HN 0.769 nan 8.310 nan 0.000 0.483 111 E N 2.005 122.299 120.200 0.158 0.000 2.474 111 E HA 0.103 4.447 4.350 -0.010 0.000 0.195 111 E C -0.297 176.348 176.600 0.076 0.000 1.039 111 E CA 0.211 56.666 56.400 0.093 0.000 0.881 111 E CB 0.406 30.149 29.700 0.072 0.000 0.970 111 E HN 0.715 nan 8.360 nan 0.000 0.486 112 E N 0.784 121.038 120.200 0.090 0.000 3.306 112 E HA 0.147 4.491 4.350 -0.010 0.000 0.197 112 E C -0.650 175.989 176.600 0.066 0.000 0.980 112 E CA -0.121 56.321 56.400 0.070 0.000 1.259 112 E CB 1.371 31.112 29.700 0.069 0.000 1.112 112 E HN -0.129 nan 8.360 nan 0.000 0.458 113 V N 3.772 123.728 119.914 0.069 0.000 2.470 113 V HA 0.167 4.281 4.120 -0.010 0.000 0.276 113 V C -1.941 174.172 176.094 0.032 0.000 1.040 113 V CA -1.566 60.773 62.300 0.064 0.000 1.008 113 V CB 0.171 32.046 31.823 0.086 0.000 0.990 113 V HN 0.146 nan 8.190 nan 0.000 0.477 114 P HA 0.442 nan 4.420 nan 0.000 0.286 114 P C -0.738 176.556 177.300 -0.011 0.000 1.269 114 P CA -0.474 62.628 63.100 0.003 0.000 0.787 114 P CB 1.210 32.910 31.700 -0.001 0.000 0.920 115 R N 1.489 121.979 120.500 -0.016 0.000 2.808 115 R HA 0.664 4.998 4.340 -0.010 0.000 0.272 115 R C -0.357 175.920 176.300 -0.038 0.000 0.995 115 R CA -1.168 54.913 56.100 -0.032 0.000 0.917 115 R CB 1.863 32.142 30.300 -0.034 0.000 1.217 115 R HN 0.521 nan 8.270 nan 0.000 0.471 116 A N 0.756 123.543 122.820 -0.055 0.000 2.483 116 A HA 0.014 4.329 4.320 -0.010 0.000 0.238 116 A C 1.138 178.689 177.584 -0.055 0.000 1.070 116 A CA 0.210 52.205 52.037 -0.070 0.000 0.770 116 A CB 0.195 19.134 19.000 -0.101 0.000 1.008 116 A HN 0.862 nan 8.150 nan 0.000 0.497 117 E N 0.812 120.982 120.200 -0.049 0.000 2.112 117 E HA -0.024 4.320 4.350 -0.010 0.000 0.190 117 E C 0.356 176.938 176.600 -0.030 0.000 0.979 117 E CA 0.747 57.131 56.400 -0.028 0.000 0.814 117 E CB 0.146 29.838 29.700 -0.013 0.000 0.762 117 E HN 0.672 nan 8.360 nan 0.000 0.460 118 R N 0.371 120.842 120.500 -0.048 0.000 2.673 118 R HA 0.498 4.832 4.340 -0.010 0.000 0.281 118 R C -0.745 175.512 176.300 -0.072 0.000 0.991 118 R CA -0.588 55.494 56.100 -0.030 0.000 0.896 118 R CB 2.064 32.382 30.300 0.030 0.000 1.201 118 R HN 0.094 nan 8.270 nan 0.000 0.457 119 I N -1.912 118.637 120.570 -0.035 0.000 3.074 119 I HA 0.661 4.825 4.170 -0.010 0.000 0.310 119 I C -1.106 175.056 176.117 0.075 0.000 1.153 119 I CA -1.277 60.011 61.300 -0.020 0.000 0.993 119 I CB 2.640 40.618 38.000 -0.036 0.000 1.237 119 I HN 0.486 nan 8.210 nan 0.000 0.443 120 R N 2.906 123.492 120.500 0.144 0.000 2.534 120 R HA 0.808 5.142 4.340 -0.010 0.000 0.301 120 R C -1.994 174.385 176.300 0.132 0.000 0.961 120 R CA -0.539 55.649 56.100 0.146 0.000 0.871 120 R CB 2.187 32.605 30.300 0.195 0.000 1.170 120 R HN 0.663 nan 8.270 nan 0.000 0.446 121 V N 3.359 123.360 119.914 0.146 0.000 2.588 121 V HA 0.361 4.475 4.120 -0.010 0.000 0.304 121 V C -0.633 175.625 176.094 0.274 0.000 1.042 121 V CA -0.879 61.551 62.300 0.216 0.000 0.877 121 V CB 1.849 33.836 31.823 0.273 0.000 0.996 121 V HN 0.822 nan 8.190 nan 0.000 0.425 122 E N 3.920 124.256 120.200 0.227 0.000 2.191 122 E HA 0.687 5.031 4.350 -0.010 0.000 0.278 122 E C -1.386 175.369 176.600 0.258 0.000 0.972 122 E CA -0.441 56.056 56.400 0.163 0.000 0.804 122 E CB 2.013 31.758 29.700 0.074 0.000 1.110 122 E HN 0.737 nan 8.360 nan 0.000 0.394 123 Y N -0.683 119.649 120.300 0.052 0.000 2.764 123 Y HA 0.428 4.972 4.550 -0.009 0.000 0.331 123 Y C -1.376 174.534 175.900 0.017 0.000 1.280 123 Y CA -1.252 56.873 58.100 0.043 0.000 1.065 123 Y CB 1.114 39.599 38.460 0.042 0.000 1.319 123 Y HN 0.278 nan 8.280 nan 0.000 0.453 124 Q N 1.759 121.630 119.800 0.118 0.000 2.342 124 Q HA 0.301 4.635 4.340 -0.010 0.000 0.267 124 Q C -1.151 174.941 176.000 0.154 0.000 1.038 124 Q CA -1.132 54.655 55.803 -0.027 0.000 0.832 124 Q CB 2.213 30.911 28.738 -0.067 0.000 1.323 124 Q HN 0.745 nan 8.270 nan 0.000 0.448 125 D N 0.940 121.353 120.400 0.021 0.000 2.398 125 D HA -0.100 4.534 4.640 -0.010 0.000 0.264 125 D C 0.925 177.282 176.300 0.095 0.000 1.263 125 D CA -0.170 53.900 54.000 0.117 0.000 1.037 125 D CB 0.463 41.312 40.800 0.081 0.000 1.101 125 D HN 0.631 nan 8.370 nan 0.000 0.551 126 E N -0.344 119.923 120.200 0.112 0.000 2.338 126 E HA -0.207 4.137 4.350 -0.010 0.000 0.197 126 E C 0.613 177.318 176.600 0.174 0.000 1.007 126 E CA 1.007 57.507 56.400 0.167 0.000 0.849 126 E CB -0.330 29.434 29.700 0.106 0.000 0.774 126 E HN 0.628 nan 8.360 nan 0.000 0.506 127 E N 0.283 120.492 120.200 0.015 0.000 2.474 127 E HA 0.140 4.484 4.350 -0.010 0.000 0.195 127 E C 0.748 177.118 176.600 -0.383 0.000 1.039 127 E CA 0.416 56.775 56.400 -0.069 0.000 0.881 127 E CB 0.565 30.227 29.700 -0.063 0.000 0.970 127 E HN 0.489 nan 8.360 nan 0.000 0.486 128 G N 2.557 110.806 108.800 -0.919 0.000 2.143 128 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.249 128 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.249 128 G C 0.167 174.663 174.900 -0.674 0.000 0.981 128 G CA -0.060 44.071 45.100 -1.615 0.000 0.665 128 G HN 0.184 nan 8.290 nan 0.000 0.528 129 R N 0.534 120.797 120.500 -0.395 0.000 2.308 129 R HA 0.495 4.829 4.340 -0.010 0.000 0.305 129 R C 1.072 177.225 176.300 -0.244 0.000 1.053 129 R CA 0.058 56.009 56.100 -0.249 0.000 0.957 129 R CB 0.966 31.165 30.300 -0.170 0.000 1.022 129 R HN 0.286 nan 8.270 nan 0.000 0.461 130 G N 2.944 111.618 108.800 -0.211 0.000 2.380 130 G HA2 0.148 4.102 3.960 -0.010 0.000 0.242 130 G HA3 0.148 4.102 3.960 -0.010 0.000 0.242 130 G C -0.244 174.488 174.900 -0.279 0.000 1.298 130 G CA -0.380 44.586 45.100 -0.222 0.000 0.878 130 G HN 0.339 nan 8.290 nan 0.000 0.542 131 R N 0.424 120.649 120.500 -0.459 0.000 2.808 131 R HA 0.653 4.987 4.340 -0.010 0.000 0.272 131 R C -1.117 174.921 176.300 -0.438 0.000 0.995 131 R CA -1.018 54.768 56.100 -0.523 0.000 0.917 131 R CB 1.795 31.576 30.300 -0.864 0.000 1.217 131 R HN 0.341 nan 8.270 nan 0.000 0.471 132 V N 1.873 121.674 119.914 -0.187 0.000 2.709 132 V HA 0.597 4.711 4.120 -0.010 0.000 0.308 132 V C -0.964 175.185 176.094 0.092 0.000 1.062 132 V CA -0.885 61.405 62.300 -0.018 0.000 0.901 132 V CB 2.135 33.951 31.823 -0.011 0.000 1.003 132 V HN 0.575 nan 8.190 nan 0.000 0.425 133 L N 3.320 124.651 121.223 0.181 0.000 2.445 133 L HA 0.694 5.028 4.340 -0.010 0.000 0.262 133 L C -0.673 176.228 176.870 0.052 0.000 0.974 133 L CA 0.003 54.930 54.840 0.145 0.000 0.822 133 L CB 2.406 44.602 42.059 0.228 0.000 1.339 133 L HN 0.740 nan 8.230 nan 0.000 0.409 134 E N 4.417 124.623 120.200 0.010 0.000 2.183 134 E HA 0.689 5.034 4.350 -0.010 0.000 0.271 134 E C -1.454 175.100 176.600 -0.077 0.000 0.919 134 E CA -0.623 55.772 56.400 -0.009 0.000 0.781 134 E CB 2.184 31.900 29.700 0.027 0.000 1.140 134 E HN 0.506 nan 8.360 nan 0.000 0.402 135 L N 2.109 123.261 121.223 -0.118 0.000 2.350 135 L HA 0.526 4.860 4.340 -0.010 0.000 0.260 135 L C -0.436 176.383 176.870 -0.085 0.000 1.015 135 L CA -0.773 53.968 54.840 -0.166 0.000 0.821 135 L CB 2.118 43.954 42.059 -0.373 0.000 1.370 135 L HN 0.633 nan 8.230 nan 0.000 0.416 136 E N 0.210 120.376 120.200 -0.058 0.000 2.429 136 E HA 0.695 5.039 4.350 -0.010 0.000 0.276 136 E C 0.109 176.708 176.600 -0.001 0.000 0.953 136 E CA -0.454 55.934 56.400 -0.021 0.000 0.787 136 E CB 2.041 31.745 29.700 0.006 0.000 1.307 136 E HN 0.686 nan 8.360 nan 0.000 0.458 137 G N 1.109 109.918 108.800 0.014 0.000 2.634 137 G HA2 -0.461 3.493 3.960 -0.010 0.000 0.309 137 G HA3 -0.461 3.493 3.960 -0.010 0.000 0.309 137 G C 0.476 175.419 174.900 0.072 0.000 1.265 137 G CA 0.939 46.070 45.100 0.053 0.000 0.998 137 G HN 0.796 nan 8.290 nan 0.000 0.551 138 Y N 0.542 120.843 120.300 0.000 0.000 2.128 138 Y HA -0.110 4.435 4.550 -0.008 0.000 0.284 138 Y C 3.242 179.150 175.900 0.013 0.000 1.154 138 Y CA 3.086 61.191 58.100 0.009 0.000 1.149 138 Y CB -0.218 38.257 38.460 0.026 0.000 0.976 138 Y HN 0.309 nan 8.280 nan 0.000 0.505 139 M N -0.233 119.377 119.600 0.017 0.000 2.229 139 M HA -0.116 4.358 4.480 -0.010 0.000 0.264 139 M C 2.440 178.640 176.300 -0.167 0.000 1.063 139 M CA 1.411 56.658 55.300 -0.088 0.000 1.114 139 M CB -1.823 30.753 32.600 -0.040 0.000 1.387 139 M HN 0.452 nan 8.290 nan 0.000 0.420 140 A N 0.274 123.004 122.820 -0.150 0.000 1.908 140 A HA -0.215 4.099 4.320 -0.010 0.000 0.218 140 A C 2.386 179.919 177.584 -0.086 0.000 1.181 140 A CA 2.035 53.995 52.037 -0.129 0.000 0.627 140 A CB -0.738 18.206 19.000 -0.093 0.000 0.818 140 A HN 0.513 nan 8.150 nan 0.000 0.445 141 R N -0.430 119.992 120.500 -0.130 0.000 2.075 141 R HA -0.080 4.254 4.340 -0.010 0.000 0.232 141 R C 1.882 178.077 176.300 -0.175 0.000 1.126 141 R CA 1.772 57.783 56.100 -0.147 0.000 0.963 141 R CB -0.460 29.734 30.300 -0.177 0.000 0.858 141 R HN 0.265 nan 8.270 nan 0.000 0.435 142 V N 0.821 120.574 119.914 -0.268 0.000 2.295 142 V HA -0.229 3.885 4.120 -0.010 0.000 0.246 142 V C 2.124 178.159 176.094 -0.098 0.000 1.049 142 V CA 1.762 63.928 62.300 -0.224 0.000 1.024 142 V CB -0.621 31.077 31.823 -0.208 0.000 0.648 142 V HN 0.234 nan 8.190 nan 0.000 0.447 143 F N 0.491 120.288 119.950 -0.255 0.000 2.134 143 F HA -0.186 4.335 4.527 -0.011 0.000 0.299 143 F C 2.607 178.234 175.800 -0.289 0.000 1.097 143 F CA 1.574 59.414 58.000 -0.267 0.000 1.264 143 F CB -0.774 38.148 39.000 -0.130 0.000 1.001 143 F HN 0.184 nan 8.300 nan 0.000 0.479 144 Q N -1.371 118.417 119.800 -0.021 0.000 2.084 144 Q HA -0.268 4.066 4.340 -0.010 0.000 0.202 144 Q C 2.070 177.975 176.000 -0.158 0.000 0.978 144 Q CA 1.917 57.672 55.803 -0.080 0.000 0.844 144 Q CB -0.479 28.224 28.738 -0.059 0.000 0.898 144 Q HN 0.539 nan 8.270 nan 0.000 0.426 145 H N 0.596 119.513 119.070 -0.256 0.000 2.321 145 H HA -0.121 4.429 4.556 -0.009 0.000 0.300 145 H C 1.856 176.943 175.328 -0.401 0.000 1.087 145 H CA 1.662 57.531 56.048 -0.299 0.000 1.319 145 H CB 0.349 29.962 29.762 -0.249 0.000 1.379 145 H HN 0.123 nan 8.280 nan 0.000 0.501 146 E N 0.490 120.468 120.200 -0.370 0.000 2.072 146 E HA -0.133 4.212 4.350 -0.010 0.000 0.191 146 E C 2.554 178.823 176.600 -0.551 0.000 0.985 146 E CA 1.112 57.143 56.400 -0.615 0.000 0.801 146 E CB -0.256 28.535 29.700 -1.515 0.000 0.750 146 E HN 0.618 nan 8.360 nan 0.000 0.452 147 I N 1.578 121.847 120.570 -0.502 0.000 2.286 147 I HA -0.257 3.907 4.170 -0.010 0.000 0.248 147 I C 1.852 177.870 176.117 -0.165 0.000 1.115 147 I CA 1.092 62.272 61.300 -0.200 0.000 1.392 147 I CB -0.233 37.717 38.000 -0.084 0.000 1.065 147 I HN -0.056 nan 8.210 nan 0.000 0.418 148 D N 0.020 120.268 120.400 -0.253 0.000 2.149 148 D HA -0.207 4.427 4.640 -0.010 0.000 0.198 148 D C 2.125 178.268 176.300 -0.261 0.000 0.990 148 D CA 1.239 55.072 54.000 -0.277 0.000 0.839 148 D CB -0.319 40.248 40.800 -0.388 0.000 0.948 148 D HN 0.358 nan 8.370 nan 0.000 0.460 149 H N 0.018 118.938 119.070 -0.250 0.000 2.387 149 H HA -0.036 4.514 4.556 -0.010 0.000 0.299 149 H C 2.184 177.434 175.328 -0.129 0.000 1.099 149 H CA 0.690 56.620 56.048 -0.197 0.000 1.315 149 H CB -0.231 29.416 29.762 -0.192 0.000 1.380 149 H HN 0.236 nan 8.280 nan 0.000 0.513 150 L N 0.218 121.453 121.223 0.019 0.000 2.376 150 L HA -0.092 4.242 4.340 -0.010 0.000 0.219 150 L C 0.868 177.728 176.870 -0.016 0.000 1.133 150 L CA 0.783 55.628 54.840 0.009 0.000 0.816 150 L CB -0.055 42.023 42.059 0.031 0.000 0.933 150 L HN 0.064 nan 8.230 nan 0.000 0.449 151 D N -0.118 120.257 120.400 -0.042 0.000 2.402 151 D HA 0.152 4.786 4.640 -0.010 0.000 0.216 151 D C 1.453 177.716 176.300 -0.062 0.000 1.128 151 D CA 0.719 54.688 54.000 -0.051 0.000 0.833 151 D CB 0.897 41.659 40.800 -0.063 0.000 0.971 151 D HN 0.278 nan 8.370 nan 0.000 0.503 152 G N 1.466 110.233 108.800 -0.055 0.000 2.143 152 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.248 152 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.248 152 G C 0.245 175.082 174.900 -0.106 0.000 0.991 152 G CA -0.133 44.933 45.100 -0.058 0.000 0.689 152 G HN 0.369 nan 8.290 nan 0.000 0.522 153 I N 0.714 121.182 120.570 -0.170 0.000 2.359 153 I HA 0.537 4.701 4.170 -0.010 0.000 0.294 153 I C 0.704 176.580 176.117 -0.401 0.000 0.987 153 I CA -0.905 60.238 61.300 -0.263 0.000 1.225 153 I CB 1.342 39.194 38.000 -0.246 0.000 1.366 153 I HN -0.040 nan 8.210 nan 0.000 0.466 154 L N 4.740 125.659 121.223 -0.507 0.000 2.334 154 L HA 0.401 4.735 4.340 -0.010 0.000 0.270 154 L C 0.960 177.375 176.870 -0.758 0.000 1.018 154 L CA -0.747 53.709 54.840 -0.640 0.000 0.811 154 L CB 1.240 42.917 42.059 -0.636 0.000 1.271 154 L HN 0.635 nan 8.230 nan 0.000 0.443 155 F N 0.324 119.944 119.950 -0.550 0.000 2.216 155 F HA -0.207 4.315 4.527 -0.009 0.000 0.300 155 F C 1.972 177.547 175.800 -0.376 0.000 1.085 155 F CA 0.845 58.623 58.000 -0.370 0.000 1.326 155 F CB -0.917 38.016 39.000 -0.112 0.000 1.027 155 F HN 0.405 nan 8.300 nan 0.000 0.497 156 F N 1.098 120.439 119.950 -1.015 0.000 2.365 156 F HA 0.086 4.606 4.527 -0.011 0.000 0.300 156 F C 1.773 177.328 175.800 -0.408 0.000 1.090 156 F CA 0.705 58.187 58.000 -0.863 0.000 1.408 156 F CB -1.575 36.546 39.000 -1.466 0.000 1.060 156 F HN 0.103 nan 8.300 nan 0.000 0.534 157 E N 0.452 120.268 120.200 -0.641 0.000 2.204 157 E HA -0.099 4.245 4.350 -0.010 0.000 0.194 157 E C 1.829 178.326 176.600 -0.171 0.000 0.989 157 E CA 0.449 56.660 56.400 -0.315 0.000 0.824 157 E CB -0.144 29.313 29.700 -0.404 0.000 0.756 157 E HN 0.309 nan 8.360 nan 0.000 0.477 158 R N 0.375 120.772 120.500 -0.172 0.000 2.299 158 R HA 0.108 4.442 4.340 -0.010 0.000 0.197 158 R C 0.708 176.985 176.300 -0.038 0.000 0.971 158 R CA 0.190 56.236 56.100 -0.090 0.000 1.030 158 R CB -0.354 29.900 30.300 -0.076 0.000 0.932 158 R HN 0.178 nan 8.270 nan 0.000 0.477 159 L N 2.932 124.139 121.223 -0.027 0.000 2.439 159 L HA 0.162 4.496 4.340 -0.010 0.000 0.269 159 L C -1.828 175.050 176.870 0.014 0.000 1.179 159 L CA -1.822 53.024 54.840 0.010 0.000 0.828 159 L CB 0.169 42.243 42.059 0.026 0.000 1.106 159 L HN -0.147 nan 8.230 nan 0.000 0.467 160 P HA 0.017 nan 4.420 nan 0.000 0.269 160 P C 0.111 177.429 177.300 0.031 0.000 1.215 160 P CA -0.380 62.733 63.100 0.020 0.000 0.780 160 P CB 0.723 32.436 31.700 0.020 0.000 0.898 161 K N 3.520 123.936 120.400 0.027 0.000 2.059 161 K HA -0.170 4.144 4.320 -0.010 0.000 0.212 161 K C -0.793 175.830 176.600 0.039 0.000 1.050 161 K CA 2.272 58.578 56.287 0.032 0.000 0.927 161 K CB -1.482 31.032 32.500 0.024 0.000 0.714 161 K HN 0.401 nan 8.250 nan 0.000 0.447 162 P HA -0.193 nan 4.420 nan 0.000 0.215 162 P C 0.449 177.781 177.300 0.052 0.000 1.153 162 P CA 1.711 64.834 63.100 0.037 0.000 0.853 162 P CB -0.019 31.699 31.700 0.031 0.000 0.788 163 K N -0.448 119.989 120.400 0.060 0.000 2.103 163 K HA -0.071 4.243 4.320 -0.010 0.000 0.204 163 K C 2.526 179.196 176.600 0.117 0.000 1.052 163 K CA 0.729 57.067 56.287 0.086 0.000 0.945 163 K CB -0.217 32.331 32.500 0.079 0.000 0.722 163 K HN -0.012 nan 8.250 nan 0.000 0.443 164 R N 1.727 122.283 120.500 0.094 0.000 2.081 164 R HA -0.150 4.184 4.340 -0.010 0.000 0.235 164 R C 1.722 178.094 176.300 0.119 0.000 1.131 164 R CA 1.560 57.727 56.100 0.112 0.000 0.960 164 R CB 0.090 30.448 30.300 0.097 0.000 0.856 164 R HN 0.222 nan 8.270 nan 0.000 0.436 165 E N -0.217 120.031 120.200 0.079 0.000 2.072 165 E HA -0.156 4.188 4.350 -0.010 0.000 0.191 165 E C 1.953 178.580 176.600 0.045 0.000 0.985 165 E CA 1.102 57.532 56.400 0.051 0.000 0.801 165 E CB -0.093 29.627 29.700 0.034 0.000 0.750 165 E HN 0.452 nan 8.360 nan 0.000 0.452 166 A N 0.922 123.779 122.820 0.063 0.000 1.933 166 A HA -0.192 4.122 4.320 -0.010 0.000 0.218 166 A C 1.966 179.581 177.584 0.052 0.000 1.175 166 A CA 1.083 53.149 52.037 0.048 0.000 0.628 166 A CB -0.697 18.341 19.000 0.063 0.000 0.814 166 A HN 0.352 nan 8.150 nan 0.000 0.444 167 F N 0.563 120.487 119.950 -0.043 0.000 2.113 167 F HA -0.115 4.404 4.527 -0.013 0.000 0.297 167 F C 1.869 177.567 175.800 -0.171 0.000 1.103 167 F CA 1.826 59.781 58.000 -0.075 0.000 1.248 167 F CB -0.210 38.752 39.000 -0.063 0.000 0.999 167 F HN 0.134 nan 8.300 nan 0.000 0.475 168 L N 0.059 121.266 121.223 -0.027 0.000 2.141 168 L HA -0.159 4.175 4.340 -0.010 0.000 0.209 168 L C 2.391 179.137 176.870 -0.206 0.000 1.094 168 L CA 1.474 56.196 54.840 -0.197 0.000 0.763 168 L CB -0.816 41.170 42.059 -0.122 0.000 0.908 168 L HN 0.193 nan 8.230 nan 0.000 0.437 169 E N 1.027 121.149 120.200 -0.130 0.000 2.031 169 E HA -0.224 4.120 4.350 -0.010 0.000 0.193 169 E C 2.162 178.665 176.600 -0.161 0.000 0.994 169 E CA 1.767 58.098 56.400 -0.116 0.000 0.800 169 E CB -0.185 29.475 29.700 -0.066 0.000 0.752 169 E HN 0.333 nan 8.360 nan 0.000 0.447 170 A N -0.017 122.689 122.820 -0.189 0.000 1.972 170 A HA -0.127 4.187 4.320 -0.010 0.000 0.219 170 A C 1.508 178.931 177.584 -0.269 0.000 1.169 170 A CA 1.709 53.628 52.037 -0.197 0.000 0.635 170 A CB -0.520 18.372 19.000 -0.180 0.000 0.810 170 A HN 0.406 nan 8.150 nan 0.000 0.446 171 N N -1.553 116.904 118.700 -0.405 0.000 2.273 171 N HA 0.161 4.896 4.740 -0.010 0.000 0.231 171 N C 1.273 176.560 175.510 -0.371 0.000 1.134 171 N CA -0.156 52.618 53.050 -0.459 0.000 0.856 171 N CB 0.236 38.257 38.487 -0.777 0.000 1.068 171 N HN 0.491 nan 8.380 nan 0.000 0.510 172 R N 1.227 121.566 120.500 -0.269 0.000 2.094 172 R HA -0.147 4.187 4.340 -0.010 0.000 0.239 172 R C 1.871 178.055 176.300 -0.194 0.000 1.137 172 R CA 1.860 57.838 56.100 -0.204 0.000 0.943 172 R CB -0.145 30.071 30.300 -0.139 0.000 0.850 172 R HN 0.267 nan 8.270 nan 0.000 0.433 173 A N 0.519 123.226 122.820 -0.188 0.000 1.929 173 A HA -0.127 4.187 4.320 -0.010 0.000 0.216 173 A C 1.883 179.312 177.584 -0.258 0.000 1.176 173 A CA 1.507 53.439 52.037 -0.174 0.000 0.628 173 A CB -0.312 18.603 19.000 -0.142 0.000 0.816 173 A HN 0.447 nan 8.150 nan 0.000 0.444 174 E N 0.314 120.304 120.200 -0.350 0.000 2.051 174 E HA -0.143 4.201 4.350 -0.010 0.000 0.192 174 E C 1.890 177.990 176.600 -0.833 0.000 0.991 174 E CA 1.259 57.297 56.400 -0.603 0.000 0.799 174 E CB -0.375 29.001 29.700 -0.539 0.000 0.748 174 E HN 0.637 nan 8.360 nan 0.000 0.449 175 L N -0.100 120.824 121.223 -0.498 0.000 2.056 175 L HA -0.156 4.178 4.340 -0.010 0.000 0.207 175 L C 2.297 179.168 176.870 0.001 0.000 1.078 175 L CA 0.601 55.288 54.840 -0.255 0.000 0.749 175 L CB -0.509 41.371 42.059 -0.297 0.000 0.901 175 L HN 0.068 nan 8.230 nan 0.000 0.433 176 V N -0.182 119.690 119.914 -0.071 0.000 2.282 176 V HA -0.295 3.819 4.120 -0.010 0.000 0.249 176 V C 2.777 178.862 176.094 -0.015 0.000 1.057 176 V CA 1.682 63.972 62.300 -0.016 0.000 1.032 176 V CB -0.628 31.165 31.823 -0.049 0.000 0.645 176 V HN 0.425 nan 8.190 nan 0.000 0.447 177 R N -0.787 119.639 120.500 -0.122 0.000 2.075 177 R HA -0.077 4.257 4.340 -0.010 0.000 0.232 177 R C 2.125 178.468 176.300 0.071 0.000 1.126 177 R CA 1.367 57.420 56.100 -0.079 0.000 0.963 177 R CB -1.072 29.128 30.300 -0.167 0.000 0.858 177 R HN 0.475 nan 8.270 nan 0.000 0.435 178 F N 1.747 121.754 119.950 0.096 0.000 2.095 178 F HA -0.146 4.374 4.527 -0.012 0.000 0.298 178 F C 2.458 178.337 175.800 0.131 0.000 1.104 178 F CA 1.031 59.115 58.000 0.140 0.000 1.232 178 F CB -1.037 38.105 39.000 0.236 0.000 0.987 178 F HN 0.099 nan 8.300 nan 0.000 0.475 179 Q N -0.120 119.873 119.800 0.322 0.000 2.167 179 Q HA -0.159 4.175 4.340 -0.010 0.000 0.202 179 Q C 2.209 178.271 176.000 0.104 0.000 0.970 179 Q CA 0.975 56.878 55.803 0.167 0.000 0.855 179 Q CB -0.109 28.706 28.738 0.127 0.000 0.911 179 Q HN 0.261 nan 8.270 nan 0.000 0.438 180 K N 0.932 121.393 120.400 0.101 0.000 2.025 180 K HA -0.165 4.149 4.320 -0.010 0.000 0.207 180 K C 1.848 178.492 176.600 0.074 0.000 1.049 180 K CA 1.074 57.401 56.287 0.067 0.000 0.933 180 K CB -0.160 32.369 32.500 0.048 0.000 0.714 180 K HN 0.294 nan 8.250 nan 0.000 0.438 181 E N 0.470 120.735 120.200 0.108 0.000 2.110 181 E HA -0.127 4.217 4.350 -0.010 0.000 0.193 181 E C 1.678 178.328 176.600 0.083 0.000 0.988 181 E CA 0.975 57.437 56.400 0.104 0.000 0.804 181 E CB 0.047 29.838 29.700 0.151 0.000 0.745 181 E HN 0.274 nan 8.360 nan 0.000 0.458 182 A N 0.719 123.593 122.820 0.089 0.000 2.119 182 A HA 0.011 4.325 4.320 -0.010 0.000 0.216 182 A C 1.218 178.820 177.584 0.030 0.000 1.152 182 A CA 0.249 52.318 52.037 0.053 0.000 0.708 182 A CB -0.062 18.967 19.000 0.048 0.000 0.805 182 A HN 0.057 nan 8.150 nan 0.000 0.460 183 R N 0.000 120.520 120.500 0.033 0.000 2.786 183 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 183 R CA 0.000 56.112 56.100 0.020 0.000 0.921 183 R CB 0.000 30.311 30.300 0.019 0.000 0.687 183 R HN 0.000 nan 8.270 nan 0.000 0.535