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 2je0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEMGRRIHLE LRNRTPSDVK ELVLDNSRSN EGKLEGLTDE FEELEFLSTI DATA SEQUENCE NVGLTSIANL PKLNKLKKLE LSDNRVSGGL EVLAEKCPNL THLNLSGNKI DATA SEQUENCE KDLSTIEPLK KLENLKSLDL FNCEVTNLND YRENVFKLLP QLTYLDGYD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 2.065 122.268 120.200 0.005 0.000 2.392 2 E HA 0.085 4.436 4.350 0.000 0.000 0.264 2 E C 0.323 176.926 176.600 0.004 0.000 1.024 2 E CA 0.135 56.536 56.400 0.002 0.000 0.903 2 E CB 1.451 31.152 29.700 0.002 0.000 0.963 2 E HN 0.904 nan 8.360 nan 0.000 0.432 3 M N 3.097 122.695 119.600 -0.003 0.000 2.159 3 M HA -0.119 4.361 4.480 0.000 0.000 0.263 3 M C 1.663 177.965 176.300 0.004 0.000 1.063 3 M CA 2.306 57.601 55.300 -0.008 0.000 1.110 3 M CB -0.228 32.359 32.600 -0.022 0.000 1.374 3 M HN 0.604 nan 8.290 nan 0.000 0.411 4 G N 0.074 108.881 108.800 0.011 0.000 2.418 4 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 4 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 4 G C 1.635 176.567 174.900 0.054 0.000 1.158 4 G CA 0.826 45.943 45.100 0.029 0.000 0.771 4 G HN 0.495 nan 8.290 nan 0.000 0.545 5 R N 0.113 120.638 120.500 0.042 0.000 2.092 5 R HA -0.038 4.303 4.340 0.000 0.000 0.231 5 R C 2.604 178.959 176.300 0.091 0.000 1.119 5 R CA 1.348 57.487 56.100 0.065 0.000 0.970 5 R CB -0.148 30.174 30.300 0.037 0.000 0.864 5 R HN 0.269 nan 8.270 nan 0.000 0.440 6 R N 0.881 121.412 120.500 0.052 0.000 2.092 6 R HA -0.023 4.318 4.340 0.000 0.000 0.231 6 R C 2.007 178.334 176.300 0.044 0.000 1.119 6 R CA 1.418 57.541 56.100 0.037 0.000 0.970 6 R CB -0.514 29.792 30.300 0.009 0.000 0.864 6 R HN 0.283 nan 8.270 nan 0.000 0.440 7 I N 0.020 120.624 120.570 0.056 0.000 2.163 7 I HA -0.341 3.829 4.170 0.000 0.000 0.243 7 I C 2.509 178.704 176.117 0.130 0.000 1.085 7 I CA 1.841 63.190 61.300 0.080 0.000 1.347 7 I CB -0.588 37.467 38.000 0.093 0.000 1.044 7 I HN 0.418 nan 8.210 nan 0.000 0.408 8 H N 1.452 120.554 119.070 0.053 0.000 2.321 8 H HA -0.154 4.403 4.556 0.000 0.000 0.300 8 H C 2.351 177.698 175.328 0.033 0.000 1.087 8 H CA 1.679 57.754 56.048 0.045 0.000 1.319 8 H CB 0.043 29.825 29.762 0.032 0.000 1.379 8 H HN 0.264 nan 8.280 nan 0.000 0.501 9 L N 0.644 121.869 121.223 0.004 0.000 1.994 9 L HA -0.166 4.174 4.340 0.000 0.000 0.208 9 L C 2.771 179.607 176.870 -0.058 0.000 1.071 9 L CA 1.217 56.028 54.840 -0.049 0.000 0.745 9 L CB -0.453 41.616 42.059 0.016 0.000 0.892 9 L HN 0.271 nan 8.230 nan 0.000 0.431 10 E N 0.038 120.228 120.200 -0.017 0.000 2.160 10 E HA -0.213 4.137 4.350 0.000 0.000 0.195 10 E C 2.162 178.756 176.600 -0.009 0.000 0.991 10 E CA 1.005 57.399 56.400 -0.009 0.000 0.810 10 E CB -0.199 29.502 29.700 0.002 0.000 0.742 10 E HN 0.264 nan 8.360 nan 0.000 0.466 11 L N 0.635 121.849 121.223 -0.016 0.000 2.275 11 L HA -0.045 4.295 4.340 0.000 0.000 0.215 11 L C 0.635 177.468 176.870 -0.062 0.000 1.119 11 L CA 0.896 55.727 54.840 -0.015 0.000 0.790 11 L CB -0.537 41.519 42.059 -0.005 0.000 0.919 11 L HN 0.072 nan 8.230 nan 0.000 0.443 12 R N 0.802 121.240 120.500 -0.104 0.000 3.225 12 R HA -0.286 4.055 4.340 0.000 0.000 0.245 12 R C 0.221 176.469 176.300 -0.086 0.000 0.928 12 R CA 0.559 56.603 56.100 -0.094 0.000 0.632 12 R CB -1.674 28.596 30.300 -0.049 0.000 1.038 12 R HN 0.459 nan 8.270 nan 0.000 0.461 13 N N -2.166 116.461 118.700 -0.122 0.000 2.909 13 N HA -0.183 4.557 4.740 0.000 0.000 0.242 13 N C -0.430 175.049 175.510 -0.052 0.000 0.975 13 N CA 1.816 54.820 53.050 -0.078 0.000 0.921 13 N CB -0.589 37.869 38.487 -0.049 0.000 1.112 13 N HN 0.474 nan 8.380 nan 0.000 0.581 14 R N 0.728 121.197 120.500 -0.053 0.000 2.459 14 R HA 0.413 4.753 4.340 0.000 0.000 0.281 14 R C 0.333 176.595 176.300 -0.063 0.000 1.050 14 R CA -0.145 55.928 56.100 -0.045 0.000 1.055 14 R CB 0.532 30.813 30.300 -0.032 0.000 1.045 14 R HN -0.002 nan 8.270 nan 0.000 0.495 15 T N 3.424 117.935 114.554 -0.072 0.000 2.916 15 T HA 0.042 4.392 4.350 0.000 0.000 0.303 15 T C -1.696 172.891 174.700 -0.189 0.000 1.025 15 T CA -1.245 60.788 62.100 -0.112 0.000 1.142 15 T CB 0.794 69.606 68.868 -0.094 0.000 0.947 15 T HN 0.384 nan 8.240 nan 0.000 0.544 16 P HA -0.157 nan 4.420 nan 0.000 0.217 16 P C 1.638 178.650 177.300 -0.480 0.000 1.148 16 P CA 1.043 63.710 63.100 -0.722 0.000 0.834 16 P CB -0.106 30.807 31.700 -1.311 0.000 0.783 17 S N -2.060 113.472 115.700 -0.280 0.000 2.547 17 S HA -0.081 4.389 4.470 0.000 0.000 0.235 17 S C 1.281 175.841 174.600 -0.066 0.000 0.980 17 S CA 0.899 59.017 58.200 -0.136 0.000 0.941 17 S CB -0.775 62.368 63.200 -0.095 0.000 0.763 17 S HN 0.085 nan 8.310 nan 0.000 0.532 18 D N 1.034 121.393 120.400 -0.069 0.000 2.360 18 D HA 0.211 4.852 4.640 0.000 0.000 0.210 18 D C -0.092 176.212 176.300 0.005 0.000 1.047 18 D CA 0.165 54.149 54.000 -0.026 0.000 0.854 18 D CB 0.560 41.342 40.800 -0.031 0.000 0.936 18 D HN 0.281 nan 8.370 nan 0.000 0.514 19 V N 1.172 121.101 119.914 0.025 0.000 2.439 19 V HA 0.242 4.362 4.120 0.000 0.000 0.282 19 V C 1.154 177.314 176.094 0.110 0.000 1.039 19 V CA -0.415 61.932 62.300 0.080 0.000 0.913 19 V CB 2.297 34.203 31.823 0.139 0.000 0.983 19 V HN -0.147 nan 8.190 nan 0.000 0.460 20 K N 2.061 122.518 120.400 0.095 0.000 2.367 20 K HA 0.315 4.635 4.320 0.000 0.000 0.195 20 K C -0.031 176.644 176.600 0.125 0.000 1.060 20 K CA 0.185 56.533 56.287 0.101 0.000 1.022 20 K CB 0.901 33.449 32.500 0.079 0.000 0.894 20 K HN 0.707 nan 8.250 nan 0.000 0.540 21 E N 1.065 121.335 120.200 0.117 0.000 2.275 21 E HA 0.395 4.745 4.350 0.000 0.000 0.270 21 E C -1.489 175.121 176.600 0.017 0.000 0.882 21 E CA -0.437 56.035 56.400 0.120 0.000 0.758 21 E CB 2.675 32.511 29.700 0.226 0.000 1.195 21 E HN -0.077 nan 8.360 nan 0.000 0.419 22 L N 3.118 124.259 121.223 -0.137 0.000 2.441 22 L HA 0.470 4.810 4.340 0.000 0.000 0.270 22 L C -1.434 175.259 176.870 -0.294 0.000 0.973 22 L CA -0.935 53.807 54.840 -0.164 0.000 0.842 22 L CB 1.848 43.800 42.059 -0.178 0.000 1.239 22 L HN 0.353 nan 8.230 nan 0.000 0.406 23 V N 6.136 125.938 119.914 -0.187 0.000 2.378 23 V HA 0.326 4.447 4.120 0.000 0.000 0.288 23 V C 0.506 176.533 176.094 -0.112 0.000 1.016 23 V CA -0.235 61.956 62.300 -0.181 0.000 0.840 23 V CB 1.701 33.472 31.823 -0.086 0.000 0.994 23 V HN 0.675 nan 8.190 nan 0.000 0.431 24 L N 2.058 123.208 121.223 -0.120 0.000 2.959 24 L HA 0.354 4.694 4.340 0.000 0.000 0.259 24 L C 0.057 176.892 176.870 -0.058 0.000 1.185 24 L CA -0.383 54.408 54.840 -0.081 0.000 0.998 24 L CB 0.305 42.306 42.059 -0.095 0.000 1.337 24 L HN 0.543 nan 8.230 nan 0.000 0.555 25 D N 1.591 121.959 120.400 -0.053 0.000 2.571 25 D HA -0.072 4.568 4.640 0.000 0.000 0.231 25 D C 0.716 177.003 176.300 -0.021 0.000 1.133 25 D CA 0.839 54.821 54.000 -0.031 0.000 0.862 25 D CB 0.204 40.994 40.800 -0.017 0.000 1.179 25 D HN 0.232 nan 8.370 nan 0.000 0.474 26 N N -1.306 117.385 118.700 -0.016 0.000 2.936 26 N HA -0.228 4.512 4.740 0.000 0.000 0.236 26 N C -0.179 175.324 175.510 -0.011 0.000 0.930 26 N CA 0.959 54.003 53.050 -0.011 0.000 0.966 26 N CB -0.862 37.621 38.487 -0.007 0.000 1.090 26 N HN 0.504 nan 8.380 nan 0.000 0.592 27 S N 0.014 115.705 115.700 -0.015 0.000 2.634 27 S HA 0.506 4.976 4.470 0.000 0.000 0.261 27 S C 0.271 174.863 174.600 -0.013 0.000 1.271 27 S CA -0.469 57.723 58.200 -0.013 0.000 0.985 27 S CB 1.749 64.939 63.200 -0.016 0.000 0.968 27 S HN 0.215 nan 8.310 nan 0.000 0.568 28 R N 1.532 122.026 120.500 -0.010 0.000 2.246 28 R HA 0.396 4.736 4.340 0.000 0.000 0.332 28 R C 0.112 176.405 176.300 -0.011 0.000 0.974 28 R CA -0.250 55.844 56.100 -0.009 0.000 0.837 28 R CB 0.659 30.955 30.300 -0.006 0.000 1.145 28 R HN 0.933 nan 8.270 nan 0.000 0.467 29 S N 2.514 118.205 115.700 -0.014 0.000 2.589 29 S HA 0.090 4.561 4.470 0.000 0.000 0.265 29 S C 0.361 174.955 174.600 -0.011 0.000 1.342 29 S CA -0.618 57.572 58.200 -0.016 0.000 1.005 29 S CB 0.660 63.849 63.200 -0.018 0.000 0.909 29 S HN 0.542 nan 8.310 nan 0.000 0.555 30 N N 1.284 119.978 118.700 -0.011 0.000 2.605 30 N HA 0.095 4.836 4.740 0.000 0.000 0.258 30 N C -0.581 174.925 175.510 -0.007 0.000 1.156 30 N CA 0.132 53.177 53.050 -0.008 0.000 1.008 30 N CB -1.152 37.331 38.487 -0.007 0.000 1.354 30 N HN 0.777 nan 8.380 nan 0.000 0.509 31 E N 1.752 121.948 120.200 -0.006 0.000 2.360 31 E HA -0.242 4.108 4.350 0.000 0.000 0.238 31 E C 0.773 177.369 176.600 -0.006 0.000 1.186 31 E CA 0.772 57.169 56.400 -0.005 0.000 0.719 31 E CB -1.464 28.234 29.700 -0.004 0.000 1.236 31 E HN 0.899 nan 8.360 nan 0.000 0.386 32 G N -0.832 107.963 108.800 -0.007 0.000 2.175 32 G HA2 -0.347 3.613 3.960 0.000 0.000 0.244 32 G HA3 -0.347 3.613 3.960 0.000 0.000 0.244 32 G C 0.170 175.064 174.900 -0.009 0.000 0.982 32 G CA 0.496 45.592 45.100 -0.008 0.000 0.641 32 G HN 0.209 nan 8.290 nan 0.000 0.527 33 K N 0.068 120.461 120.400 -0.011 0.000 2.259 33 K HA 0.786 5.106 4.320 0.000 0.000 0.249 33 K C 0.686 177.275 176.600 -0.018 0.000 0.942 33 K CA -0.857 55.422 56.287 -0.012 0.000 0.816 33 K CB 0.986 33.481 32.500 -0.009 0.000 1.155 33 K HN 0.155 nan 8.250 nan 0.000 0.428 34 L N 1.937 123.145 121.223 -0.024 0.000 2.461 34 L HA 0.266 4.606 4.340 0.000 0.000 0.272 34 L C 0.271 177.126 176.870 -0.026 0.000 1.197 34 L CA 0.362 55.182 54.840 -0.034 0.000 0.836 34 L CB 0.446 42.476 42.059 -0.048 0.000 1.105 34 L HN 0.599 nan 8.230 nan 0.000 0.477 35 E N 0.788 120.971 120.200 -0.028 0.000 2.290 35 E HA 0.398 4.749 4.350 0.000 0.000 0.274 35 E C 0.274 176.869 176.600 -0.009 0.000 0.889 35 E CA 0.126 56.518 56.400 -0.013 0.000 0.760 35 E CB 1.735 31.430 29.700 -0.009 0.000 1.206 35 E HN 0.731 nan 8.360 nan 0.000 0.419 36 G N 3.564 112.371 108.800 0.013 0.000 2.179 36 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 36 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 36 G C -0.074 174.865 174.900 0.064 0.000 0.977 36 G CA 0.342 45.471 45.100 0.049 0.000 0.641 36 G HN 0.418 nan 8.290 nan 0.000 0.533 37 L N 2.151 123.365 121.223 -0.015 0.000 2.265 37 L HA 0.617 4.957 4.340 0.000 0.000 0.289 37 L C 0.905 177.807 176.870 0.054 0.000 1.033 37 L CA -0.024 54.760 54.840 -0.094 0.000 0.814 37 L CB 1.485 43.403 42.059 -0.234 0.000 1.203 37 L HN 0.374 nan 8.230 nan 0.000 0.423 38 T N -3.013 111.687 114.554 0.243 0.000 2.910 38 T HA 0.253 4.604 4.350 0.000 0.000 0.287 38 T C 0.456 175.305 174.700 0.247 0.000 1.050 38 T CA -0.782 61.439 62.100 0.202 0.000 1.011 38 T CB 1.564 70.533 68.868 0.168 0.000 1.195 38 T HN 0.560 nan 8.240 nan 0.000 0.540 39 D N -0.727 119.758 120.400 0.143 0.000 2.371 39 D HA -0.047 4.593 4.640 0.000 0.000 0.234 39 D C 1.075 177.441 176.300 0.109 0.000 1.049 39 D CA 0.210 54.283 54.000 0.122 0.000 0.907 39 D CB -0.237 40.605 40.800 0.070 0.000 0.891 39 D HN 0.737 nan 8.370 nan 0.000 0.531 40 E N -0.519 119.739 120.200 0.097 0.000 2.204 40 E HA -0.083 4.267 4.350 0.000 0.000 0.194 40 E C 0.101 176.642 176.600 -0.099 0.000 0.989 40 E CA 0.316 56.692 56.400 -0.041 0.000 0.824 40 E CB -0.127 29.480 29.700 -0.154 0.000 0.756 40 E HN 0.312 nan 8.360 nan 0.000 0.477 41 F N 2.036 121.989 119.950 0.006 0.000 2.626 41 F HA 0.016 4.543 4.527 0.000 0.000 0.374 41 F C 1.520 177.325 175.800 0.008 0.000 1.184 41 F CA 0.196 58.199 58.000 0.005 0.000 1.339 41 F CB -0.264 38.736 39.000 0.000 0.000 1.730 41 F HN 0.056 nan 8.300 nan 0.000 0.650 42 E N -0.673 119.583 120.200 0.093 0.000 2.481 42 E HA -0.086 4.264 4.350 0.000 0.000 0.195 42 E C 0.783 177.422 176.600 0.066 0.000 1.047 42 E CA 0.696 57.138 56.400 0.071 0.000 0.867 42 E CB -0.048 29.672 29.700 0.034 0.000 0.858 42 E HN 0.591 nan 8.360 nan 0.000 0.513 43 E N 0.462 120.706 120.200 0.074 0.000 2.526 43 E HA 0.136 4.486 4.350 0.000 0.000 0.208 43 E C -0.383 176.272 176.600 0.092 0.000 0.997 43 E CA -0.425 56.015 56.400 0.067 0.000 0.961 43 E CB 0.609 30.337 29.700 0.046 0.000 1.030 43 E HN 0.089 nan 8.360 nan 0.000 0.483 44 L N 1.696 122.996 121.223 0.127 0.000 2.418 44 L HA 0.032 4.372 4.340 0.000 0.000 0.274 44 L C 0.613 177.543 176.870 0.099 0.000 1.135 44 L CA 0.959 55.876 54.840 0.128 0.000 0.870 44 L CB 0.462 42.612 42.059 0.152 0.000 1.154 44 L HN -0.004 nan 8.230 nan 0.000 0.462 45 E N 4.153 124.420 120.200 0.112 0.000 2.453 45 E HA 0.088 4.438 4.350 0.000 0.000 0.211 45 E C -0.831 175.884 176.600 0.191 0.000 0.897 45 E CA 0.041 56.515 56.400 0.123 0.000 1.063 45 E CB 0.750 30.513 29.700 0.106 0.000 1.080 45 E HN 0.410 nan 8.360 nan 0.000 0.512 46 F N 1.912 121.868 119.950 0.010 0.000 2.536 46 F HA 0.484 5.011 4.527 0.000 0.000 0.322 46 F C -1.735 174.059 175.800 -0.011 0.000 1.144 46 F CA -1.688 56.310 58.000 -0.004 0.000 0.924 46 F CB 1.345 40.337 39.000 -0.013 0.000 1.181 46 F HN -0.219 nan 8.300 nan 0.000 0.438 47 L N 5.459 126.476 121.223 -0.344 0.000 2.376 47 L HA 0.665 5.005 4.340 0.000 0.000 0.275 47 L C -1.142 175.414 176.870 -0.523 0.000 0.987 47 L CA -0.089 54.477 54.840 -0.456 0.000 0.828 47 L CB 1.806 43.728 42.059 -0.229 0.000 1.249 47 L HN 0.581 nan 8.230 nan 0.000 0.409 48 S N 2.261 117.597 115.700 -0.608 0.000 2.498 48 S HA 0.665 5.135 4.470 0.000 0.000 0.317 48 S C -0.096 174.382 174.600 -0.203 0.000 1.090 48 S CA -0.005 57.980 58.200 -0.360 0.000 1.089 48 S CB 0.590 63.557 63.200 -0.387 0.000 0.997 48 S HN 0.777 nan 8.310 nan 0.000 0.470 49 T N 3.070 117.554 114.554 -0.116 0.000 3.630 49 T HA 0.433 4.783 4.350 0.000 0.000 0.238 49 T C 0.019 174.694 174.700 -0.041 0.000 1.195 49 T CA -0.439 61.612 62.100 -0.082 0.000 1.433 49 T CB -0.835 67.985 68.868 -0.081 0.000 0.940 49 T HN 0.518 nan 8.240 nan 0.000 0.641 50 I N 2.684 123.237 120.570 -0.028 0.000 2.556 50 I HA 0.183 4.353 4.170 0.000 0.000 0.284 50 I C 1.173 177.285 176.117 -0.008 0.000 1.114 50 I CA -0.108 61.189 61.300 -0.005 0.000 1.418 50 I CB 0.317 38.322 38.000 0.009 0.000 1.394 50 I HN 0.676 nan 8.210 nan 0.000 0.552 51 N N 4.410 123.109 118.700 -0.002 0.000 2.727 51 N HA -0.148 4.592 4.740 0.000 0.000 0.251 51 N C 0.383 175.888 175.510 -0.008 0.000 1.040 51 N CA 0.610 53.658 53.050 -0.003 0.000 0.712 51 N CB -0.077 38.409 38.487 -0.001 0.000 0.912 51 N HN 0.595 nan 8.380 nan 0.000 0.545 52 V N -2.384 117.523 119.914 -0.012 0.000 3.483 52 V HA 0.453 4.573 4.120 0.000 0.000 0.301 52 V C 1.566 177.653 176.094 -0.012 0.000 1.389 52 V CA 0.889 63.180 62.300 -0.015 0.000 1.101 52 V CB 0.343 32.151 31.823 -0.024 0.000 0.971 52 V HN 0.519 nan 8.190 nan 0.000 0.434 53 G N 0.978 109.774 108.800 -0.008 0.000 2.221 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.265 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.265 53 G C -0.028 174.868 174.900 -0.007 0.000 1.041 53 G CA 0.496 45.593 45.100 -0.006 0.000 0.807 53 G HN 0.565 nan 8.290 nan 0.000 0.502 54 L N -0.525 120.693 121.223 -0.008 0.000 2.483 54 L HA 0.308 4.648 4.340 0.000 0.000 0.276 54 L C 1.570 178.436 176.870 -0.005 0.000 1.213 54 L CA 1.168 56.002 54.840 -0.009 0.000 0.843 54 L CB 1.096 43.148 42.059 -0.012 0.000 1.107 54 L HN 0.256 nan 8.230 nan 0.000 0.487 55 T N 0.009 114.560 114.554 -0.006 0.000 2.966 55 T HA 0.071 4.421 4.350 0.000 0.000 0.254 55 T C -0.050 174.647 174.700 -0.003 0.000 0.961 55 T CA 0.105 62.203 62.100 -0.004 0.000 0.915 55 T CB 0.327 69.192 68.868 -0.004 0.000 1.186 55 T HN 0.559 nan 8.240 nan 0.000 0.505 56 S N 0.546 116.243 115.700 -0.005 0.000 2.542 56 S HA 0.463 4.933 4.470 0.000 0.000 0.276 56 S C -0.565 174.030 174.600 -0.008 0.000 1.148 56 S CA -0.767 57.430 58.200 -0.005 0.000 0.886 56 S CB 0.887 64.085 63.200 -0.005 0.000 1.109 56 S HN 0.353 nan 8.310 nan 0.000 0.458 57 I N 1.877 122.443 120.570 -0.007 0.000 3.927 57 I HA 0.525 4.696 4.170 0.000 0.000 0.332 57 I C 1.467 177.579 176.117 -0.007 0.000 1.485 57 I CA -0.273 61.021 61.300 -0.009 0.000 1.131 57 I CB 0.142 38.137 38.000 -0.008 0.000 1.092 57 I HN 0.511 nan 8.210 nan 0.000 0.410 58 A N 2.934 125.751 122.820 -0.005 0.000 2.024 58 A HA -0.177 4.144 4.320 0.000 0.000 0.220 58 A C 1.577 179.159 177.584 -0.003 0.000 1.164 58 A CA 1.773 53.808 52.037 -0.003 0.000 0.643 58 A CB -0.655 18.344 19.000 -0.002 0.000 0.806 58 A HN 0.745 nan 8.150 nan 0.000 0.451 59 N N -0.145 118.552 118.700 -0.005 0.000 2.453 59 N HA 0.230 4.971 4.740 0.000 0.000 0.270 59 N C -0.508 174.996 175.510 -0.008 0.000 1.195 59 N CA -0.409 52.639 53.050 -0.004 0.000 0.902 59 N CB -0.235 38.249 38.487 -0.004 0.000 1.186 59 N HN 0.252 nan 8.380 nan 0.000 0.510 60 L N 2.167 123.385 121.223 -0.009 0.000 2.410 60 L HA 0.394 4.734 4.340 0.000 0.000 0.273 60 L C -2.148 174.721 176.870 -0.003 0.000 1.152 60 L CA -1.392 53.440 54.840 -0.014 0.000 0.855 60 L CB 0.437 42.488 42.059 -0.013 0.000 1.129 60 L HN 0.148 nan 8.230 nan 0.000 0.463 61 P HA 0.135 nan 4.420 nan 0.000 0.278 61 P C -1.586 175.730 177.300 0.026 0.000 1.266 61 P CA -0.804 62.309 63.100 0.021 0.000 0.807 61 P CB 0.570 32.294 31.700 0.041 0.000 1.094 62 K N 1.147 121.569 120.400 0.036 0.000 2.412 62 K HA 0.222 4.542 4.320 0.000 0.000 0.284 62 K C -0.727 175.903 176.600 0.050 0.000 1.046 62 K CA 0.306 56.615 56.287 0.036 0.000 0.999 62 K CB -0.762 31.758 32.500 0.034 0.000 0.941 62 K HN 0.364 nan 8.250 nan 0.000 0.474 63 L N 5.263 126.512 121.223 0.043 0.000 2.480 63 L HA 0.217 4.557 4.340 0.000 0.000 0.253 63 L C 0.239 177.138 176.870 0.048 0.000 1.324 63 L CA -0.648 54.224 54.840 0.053 0.000 0.916 63 L CB 0.881 42.963 42.059 0.038 0.000 1.160 63 L HN 0.721 nan 8.230 nan 0.000 0.503 64 N N 0.953 119.682 118.700 0.048 0.000 2.381 64 N HA -0.074 4.666 4.740 0.000 0.000 0.182 64 N C 1.276 176.813 175.510 0.046 0.000 1.025 64 N CA 1.238 54.313 53.050 0.042 0.000 0.888 64 N CB 0.326 38.835 38.487 0.037 0.000 0.965 64 N HN 0.381 nan 8.380 nan 0.000 0.438 65 K N -0.474 119.958 120.400 0.054 0.000 2.358 65 K HA 0.102 4.422 4.320 0.000 0.000 0.197 65 K C -0.274 176.366 176.600 0.066 0.000 1.025 65 K CA -0.357 55.964 56.287 0.057 0.000 1.104 65 K CB 0.461 32.995 32.500 0.058 0.000 0.855 65 K HN 0.087 nan 8.250 nan 0.000 0.531 66 L N 1.948 123.210 121.223 0.065 0.000 2.477 66 L HA -0.038 4.302 4.340 0.000 0.000 0.272 66 L C 0.848 177.768 176.870 0.083 0.000 1.157 66 L CA 0.832 55.715 54.840 0.072 0.000 0.889 66 L CB 0.442 42.533 42.059 0.054 0.000 1.158 66 L HN -0.043 nan 8.230 nan 0.000 0.473 67 K N 3.218 123.682 120.400 0.106 0.000 2.367 67 K HA 0.165 4.485 4.320 0.000 0.000 0.198 67 K C 0.010 176.709 176.600 0.165 0.000 1.132 67 K CA 0.033 56.393 56.287 0.123 0.000 0.941 67 K CB 0.620 33.185 32.500 0.109 0.000 1.052 67 K HN 0.427 nan 8.250 nan 0.000 0.507 68 K N 1.863 122.372 120.400 0.182 0.000 2.502 68 K HA 0.310 4.630 4.320 0.000 0.000 0.254 68 K C -1.651 175.102 176.600 0.255 0.000 0.947 68 K CA -0.332 56.094 56.287 0.231 0.000 0.834 68 K CB 1.262 33.870 32.500 0.180 0.000 1.112 68 K HN -0.044 nan 8.250 nan 0.000 0.427 69 L N 3.870 125.204 121.223 0.184 0.000 2.319 69 L HA 0.391 4.731 4.340 0.000 0.000 0.281 69 L C -0.802 176.143 176.870 0.125 0.000 1.005 69 L CA -0.520 54.387 54.840 0.112 0.000 0.828 69 L CB 1.551 43.649 42.059 0.064 0.000 1.227 69 L HN 0.696 nan 8.230 nan 0.000 0.415 70 E N 6.063 126.325 120.200 0.103 0.000 2.073 70 E HA 0.250 4.600 4.350 0.000 0.000 0.269 70 E C -0.105 176.521 176.600 0.043 0.000 0.917 70 E CA -0.227 56.239 56.400 0.110 0.000 0.757 70 E CB 1.392 31.191 29.700 0.163 0.000 1.111 70 E HN 0.637 nan 8.360 nan 0.000 0.410 71 L N 1.945 123.198 121.223 0.051 0.000 2.965 71 L HA 0.189 4.530 4.340 0.000 0.000 0.254 71 L C 0.485 177.377 176.870 0.038 0.000 1.220 71 L CA -0.162 54.695 54.840 0.028 0.000 1.023 71 L CB 0.495 42.569 42.059 0.024 0.000 1.355 71 L HN 0.140 nan 8.230 nan 0.000 0.545 72 S N 0.471 116.203 115.700 0.054 0.000 2.563 72 S HA -0.019 4.451 4.470 0.000 0.000 0.284 72 S C 0.337 174.958 174.600 0.037 0.000 1.331 72 S CA -0.008 58.228 58.200 0.059 0.000 1.047 72 S CB 0.294 63.534 63.200 0.067 0.000 0.859 72 S HN 0.408 nan 8.310 nan 0.000 0.514 73 D N 1.326 121.748 120.400 0.037 0.000 2.746 73 D HA -0.124 4.516 4.640 0.000 0.000 0.236 73 D C -0.188 176.121 176.300 0.014 0.000 1.129 73 D CA 0.843 54.856 54.000 0.023 0.000 0.691 73 D CB -1.306 39.504 40.800 0.016 0.000 1.077 73 D HN 0.447 nan 8.370 nan 0.000 0.432 74 N N -0.420 118.289 118.700 0.015 0.000 3.100 74 N HA 0.461 5.201 4.740 0.000 0.000 0.344 74 N C 0.576 176.091 175.510 0.008 0.000 1.413 74 N CA -0.593 52.461 53.050 0.008 0.000 0.752 74 N CB 0.894 39.384 38.487 0.005 0.000 1.519 74 N HN -0.007 nan 8.380 nan 0.000 0.620 75 R N 0.265 120.768 120.500 0.004 0.000 2.748 75 R HA 0.355 4.695 4.340 0.000 0.000 0.395 75 R C -0.568 175.734 176.300 0.003 0.000 1.128 75 R CA -0.255 55.847 56.100 0.004 0.000 1.042 75 R CB 0.396 30.696 30.300 0.001 0.000 1.392 75 R HN 0.123 nan 8.270 nan 0.000 0.582 76 V N 1.903 121.820 119.914 0.004 0.000 2.572 76 V HA -0.002 4.118 4.120 0.000 0.000 0.291 76 V C 1.202 177.298 176.094 0.004 0.000 1.039 76 V CA 0.642 62.944 62.300 0.003 0.000 1.055 76 V CB 1.512 33.337 31.823 0.005 0.000 0.969 76 V HN 0.519 nan 8.190 nan 0.000 0.482 77 S N 1.959 117.660 115.700 0.002 0.000 2.780 77 S HA 0.611 5.081 4.470 0.000 0.000 0.248 77 S C 0.360 174.961 174.600 0.001 0.000 1.036 77 S CA 0.191 58.392 58.200 0.001 0.000 1.061 77 S CB 0.743 63.943 63.200 0.000 0.000 1.037 77 S HN 1.359 nan 8.310 nan 0.000 0.584 78 G N -0.201 108.600 108.800 0.001 0.000 2.336 78 G HA2 0.468 4.428 3.960 0.000 0.000 0.286 78 G HA3 0.468 4.428 3.960 0.000 0.000 0.286 78 G C 0.318 175.218 174.900 0.001 0.000 1.269 78 G CA -0.005 45.096 45.100 0.001 0.000 0.873 78 G HN 1.304 nan 8.290 nan 0.000 0.494 79 G N -1.027 107.773 108.800 0.001 0.000 2.225 79 G HA2 -0.182 3.778 3.960 0.000 0.000 0.267 79 G HA3 -0.182 3.778 3.960 0.000 0.000 0.267 79 G C 1.105 176.006 174.900 0.001 0.000 1.024 79 G CA 0.930 46.031 45.100 0.001 0.000 0.784 79 G HN 1.205 nan 8.290 nan 0.000 0.507 80 L N 0.425 121.649 121.223 0.002 0.000 2.551 80 L HA 0.026 4.366 4.340 0.000 0.000 0.228 80 L C 2.722 179.594 176.870 0.003 0.000 1.153 80 L CA 1.128 55.969 54.840 0.003 0.000 0.851 80 L CB -0.222 41.838 42.059 0.002 0.000 0.959 80 L HN 0.588 nan 8.230 nan 0.000 0.451 81 E N 0.200 120.402 120.200 0.002 0.000 2.333 81 E HA -0.144 4.206 4.350 0.000 0.000 0.198 81 E C 1.977 178.579 176.600 0.004 0.000 1.007 81 E CA 1.030 57.431 56.400 0.003 0.000 0.845 81 E CB -0.464 29.238 29.700 0.002 0.000 0.766 81 E HN 0.356 nan 8.360 nan 0.000 0.507 82 V N 1.725 121.641 119.914 0.004 0.000 2.490 82 V HA -0.236 3.884 4.120 0.000 0.000 0.250 82 V C 2.545 178.643 176.094 0.007 0.000 1.061 82 V CA 1.367 63.669 62.300 0.005 0.000 1.064 82 V CB -0.522 31.303 31.823 0.003 0.000 0.670 82 V HN 0.231 nan 8.190 nan 0.000 0.461 83 L N 0.040 121.267 121.223 0.007 0.000 2.027 83 L HA -0.123 4.217 4.340 0.000 0.000 0.206 83 L C 2.707 179.585 176.870 0.012 0.000 1.074 83 L CA 1.598 56.444 54.840 0.011 0.000 0.745 83 L CB -0.807 41.259 42.059 0.012 0.000 0.898 83 L HN 0.349 nan 8.230 nan 0.000 0.433 84 A N -0.277 122.549 122.820 0.010 0.000 2.019 84 A HA -0.191 4.130 4.320 0.000 0.000 0.219 84 A C 2.122 179.713 177.584 0.012 0.000 1.164 84 A CA 1.494 53.537 52.037 0.011 0.000 0.644 84 A CB -0.324 18.680 19.000 0.008 0.000 0.805 84 A HN 0.486 nan 8.150 nan 0.000 0.449 85 E N -0.694 119.512 120.200 0.011 0.000 2.060 85 E HA -0.073 4.277 4.350 0.000 0.000 0.189 85 E C 1.650 178.259 176.600 0.014 0.000 0.974 85 E CA 0.881 57.288 56.400 0.011 0.000 0.808 85 E CB 0.007 29.713 29.700 0.010 0.000 0.768 85 E HN 0.307 nan 8.360 nan 0.000 0.453 86 K N -0.088 120.321 120.400 0.014 0.000 2.313 86 K HA 0.104 4.424 4.320 0.000 0.000 0.197 86 K C 0.974 177.586 176.600 0.021 0.000 1.061 86 K CA 0.489 56.786 56.287 0.017 0.000 0.980 86 K CB 0.828 33.336 32.500 0.012 0.000 0.888 86 K HN 0.216 nan 8.250 nan 0.000 0.502 87 C N 1.607 120.919 119.300 0.021 0.000 3.335 87 C HA 0.420 4.881 4.460 0.000 0.000 0.217 87 C C -1.584 173.423 174.990 0.029 0.000 1.330 87 C CA -1.756 57.278 59.018 0.027 0.000 1.470 87 C CB 0.634 28.392 27.740 0.029 0.000 1.806 87 C HN 0.074 nan 8.230 nan 0.000 0.468 88 P HA -0.089 nan 4.420 nan 0.000 0.225 88 P C 0.778 178.094 177.300 0.028 0.000 1.148 88 P CA 1.395 64.509 63.100 0.024 0.000 0.779 88 P CB 0.173 31.885 31.700 0.021 0.000 0.780 89 N N -0.503 118.217 118.700 0.035 0.000 2.270 89 N HA 0.063 4.803 4.740 0.000 0.000 0.198 89 N C 0.463 176.004 175.510 0.052 0.000 1.117 89 N CA -0.319 52.755 53.050 0.040 0.000 0.845 89 N CB -0.102 38.410 38.487 0.042 0.000 0.980 89 N HN 0.141 nan 8.380 nan 0.000 0.486 90 L N 1.884 123.138 121.223 0.052 0.000 2.540 90 L HA -0.039 4.301 4.340 0.000 0.000 0.276 90 L C 1.608 178.516 176.870 0.064 0.000 1.212 90 L CA 0.907 55.788 54.840 0.067 0.000 0.893 90 L CB 0.619 42.712 42.059 0.056 0.000 1.138 90 L HN 0.157 nan 8.230 nan 0.000 0.491 91 T N -0.345 114.270 114.554 0.102 0.000 2.999 91 T HA 0.239 4.589 4.350 0.000 0.000 0.247 91 T C 0.279 174.935 174.700 -0.074 0.000 1.012 91 T CA 0.017 62.148 62.100 0.052 0.000 1.048 91 T CB -0.097 68.849 68.868 0.131 0.000 1.020 91 T HN 0.563 nan 8.240 nan 0.000 0.478 92 H N 0.505 119.606 119.070 0.052 0.000 2.589 92 H HA 0.745 5.301 4.556 0.000 0.000 0.335 92 H C -1.465 173.903 175.328 0.066 0.000 1.019 92 H CA -0.880 55.202 56.048 0.056 0.000 1.213 92 H CB 1.758 31.546 29.762 0.044 0.000 1.472 92 H HN 0.155 nan 8.280 nan 0.000 0.508 93 L N 2.968 124.272 121.223 0.135 0.000 2.356 93 L HA 0.495 4.835 4.340 0.000 0.000 0.277 93 L C -1.004 175.934 176.870 0.113 0.000 0.996 93 L CA -0.515 54.389 54.840 0.108 0.000 0.822 93 L CB 1.494 43.589 42.059 0.060 0.000 1.256 93 L HN 0.573 nan 8.230 nan 0.000 0.413 94 N N 4.986 123.760 118.700 0.123 0.000 2.518 94 N HA 0.367 5.107 4.740 0.000 0.000 0.254 94 N C -0.567 175.006 175.510 0.105 0.000 0.979 94 N CA -0.182 52.948 53.050 0.134 0.000 0.930 94 N CB 1.050 39.634 38.487 0.161 0.000 1.152 94 N HN 0.777 nan 8.380 nan 0.000 0.505 95 L N 1.424 122.703 121.223 0.093 0.000 2.965 95 L HA 0.290 4.630 4.340 0.000 0.000 0.254 95 L C 0.337 177.260 176.870 0.089 0.000 1.220 95 L CA -0.167 54.716 54.840 0.072 0.000 1.023 95 L CB 0.180 42.266 42.059 0.044 0.000 1.355 95 L HN 0.318 nan 8.230 nan 0.000 0.545 96 S N 0.531 116.319 115.700 0.147 0.000 2.573 96 S HA 0.179 4.649 4.470 0.000 0.000 0.297 96 S C 1.362 176.030 174.600 0.114 0.000 1.280 96 S CA 0.797 59.112 58.200 0.191 0.000 1.061 96 S CB 0.624 64.007 63.200 0.305 0.000 0.812 96 S HN 0.686 nan 8.310 nan 0.000 0.500 97 G N 2.608 111.466 108.800 0.097 0.000 2.155 97 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 97 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 97 G C 0.085 175.007 174.900 0.036 0.000 0.983 97 G CA -0.011 45.123 45.100 0.057 0.000 0.676 97 G HN 0.651 nan 8.290 nan 0.000 0.528 98 N N -0.274 118.447 118.700 0.035 0.000 2.448 98 N HA 0.333 5.073 4.740 0.000 0.000 0.274 98 N C 0.362 175.878 175.510 0.011 0.000 1.239 98 N CA -0.465 52.598 53.050 0.021 0.000 0.982 98 N CB 0.393 38.894 38.487 0.023 0.000 1.199 98 N HN -0.009 nan 8.380 nan 0.000 0.576 99 K N 1.594 121.997 120.400 0.006 0.000 3.165 99 K HA 0.284 4.604 4.320 0.000 0.000 0.259 99 K C -0.378 176.222 176.600 -0.001 0.000 1.282 99 K CA -0.157 56.130 56.287 0.000 0.000 1.259 99 K CB -0.233 32.267 32.500 -0.000 0.000 1.546 99 K HN 0.343 nan 8.250 nan 0.000 0.384 100 I N 2.086 122.655 120.570 -0.002 0.000 2.294 100 I HA 0.076 4.247 4.170 0.000 0.000 0.295 100 I C 1.096 177.207 176.117 -0.011 0.000 1.098 100 I CA 0.140 61.439 61.300 -0.003 0.000 1.277 100 I CB 0.573 38.575 38.000 0.003 0.000 1.434 100 I HN 0.122 nan 8.210 nan 0.000 0.498 101 K N 3.298 123.692 120.400 -0.009 0.000 2.352 101 K HA 0.068 4.388 4.320 0.000 0.000 0.194 101 K C -0.245 176.349 176.600 -0.010 0.000 1.038 101 K CA 0.280 56.559 56.287 -0.014 0.000 1.023 101 K CB 0.449 32.943 32.500 -0.011 0.000 0.840 101 K HN 0.735 nan 8.250 nan 0.000 0.519 102 D N -2.131 118.268 120.400 -0.001 0.000 2.692 102 D HA 0.099 4.739 4.640 0.000 0.000 0.303 102 D C 0.544 176.853 176.300 0.015 0.000 1.278 102 D CA -0.782 53.222 54.000 0.007 0.000 0.852 102 D CB 0.320 41.122 40.800 0.004 0.000 1.375 102 D HN -0.250 nan 8.370 nan 0.000 0.453 103 L N 0.031 121.265 121.223 0.018 0.000 2.093 103 L HA -0.076 4.264 4.340 0.000 0.000 0.208 103 L C 2.314 179.187 176.870 0.004 0.000 1.085 103 L CA 1.619 56.468 54.840 0.014 0.000 0.755 103 L CB -0.570 41.497 42.059 0.013 0.000 0.904 103 L HN 0.623 nan 8.230 nan 0.000 0.435 104 S N -0.937 114.765 115.700 0.003 0.000 2.447 104 S HA -0.175 4.295 4.470 0.000 0.000 0.233 104 S C 2.042 176.642 174.600 -0.000 0.000 1.006 104 S CA 1.399 59.600 58.200 0.001 0.000 0.957 104 S CB -0.652 62.549 63.200 0.001 0.000 0.773 104 S HN 0.577 nan 8.310 nan 0.000 0.507 105 T N 1.098 115.652 114.554 0.001 0.000 2.985 105 T HA 0.093 4.443 4.350 0.000 0.000 0.266 105 T C 1.762 176.461 174.700 -0.001 0.000 1.076 105 T CA 0.828 62.928 62.100 0.001 0.000 1.135 105 T CB -0.866 68.003 68.868 0.001 0.000 0.890 105 T HN 0.749 nan 8.240 nan 0.000 0.480 106 I N -1.005 119.564 120.570 -0.002 0.000 3.793 106 I HA 0.365 4.535 4.170 0.000 0.000 0.315 106 I C 2.232 178.341 176.117 -0.014 0.000 1.275 106 I CA 0.299 61.594 61.300 -0.008 0.000 1.214 106 I CB -0.428 37.566 38.000 -0.011 0.000 1.018 106 I HN 0.191 nan 8.210 nan 0.000 0.439 107 E N 2.822 123.016 120.200 -0.011 0.000 2.118 107 E HA -0.167 4.184 4.350 0.000 0.000 0.195 107 E C -0.580 176.014 176.600 -0.009 0.000 0.992 107 E CA 1.563 57.956 56.400 -0.011 0.000 0.804 107 E CB -0.863 28.833 29.700 -0.007 0.000 0.741 107 E HN 0.380 nan 8.360 nan 0.000 0.458 108 P HA -0.134 nan 4.420 nan 0.000 0.226 108 P C 0.729 178.026 177.300 -0.005 0.000 1.146 108 P CA 0.973 64.070 63.100 -0.004 0.000 0.773 108 P CB -0.038 31.661 31.700 -0.002 0.000 0.772 109 L N -0.268 120.950 121.223 -0.009 0.000 2.552 109 L HA -0.051 4.289 4.340 0.000 0.000 0.227 109 L C 2.198 179.060 176.870 -0.013 0.000 1.146 109 L CA 0.811 55.644 54.840 -0.011 0.000 0.858 109 L CB -0.792 41.256 42.059 -0.019 0.000 0.969 109 L HN 0.149 nan 8.230 nan 0.000 0.451 110 K N 0.238 120.631 120.400 -0.013 0.000 2.362 110 K HA -0.117 4.203 4.320 0.000 0.000 0.200 110 K C 1.495 178.093 176.600 -0.004 0.000 1.046 110 K CA 0.914 57.194 56.287 -0.011 0.000 0.952 110 K CB -0.066 32.428 32.500 -0.010 0.000 0.753 110 K HN 0.235 nan 8.250 nan 0.000 0.466 111 K N 0.871 121.270 120.400 -0.002 0.000 2.426 111 K HA 0.143 4.463 4.320 0.000 0.000 0.193 111 K C 0.230 176.832 176.600 0.004 0.000 1.028 111 K CA 0.071 56.359 56.287 0.002 0.000 1.047 111 K CB 0.215 32.716 32.500 0.002 0.000 0.821 111 K HN 0.192 nan 8.250 nan 0.000 0.513 112 L N 2.274 123.498 121.223 0.003 0.000 2.395 112 L HA 0.066 4.406 4.340 0.000 0.000 0.268 112 L C 1.130 178.003 176.870 0.005 0.000 1.223 112 L CA -0.090 54.753 54.840 0.006 0.000 1.093 112 L CB 0.073 42.135 42.059 0.005 0.000 1.349 112 L HN 0.151 nan 8.230 nan 0.000 0.427 113 E N 0.982 121.186 120.200 0.008 0.000 2.147 113 E HA -0.223 4.127 4.350 0.000 0.000 0.199 113 E C 0.910 177.515 176.600 0.010 0.000 1.005 113 E CA 1.276 57.681 56.400 0.008 0.000 0.810 113 E CB 0.144 29.850 29.700 0.011 0.000 0.736 113 E HN 0.653 nan 8.360 nan 0.000 0.460 114 N N 0.476 119.184 118.700 0.013 0.000 2.270 114 N HA 0.018 4.758 4.740 0.000 0.000 0.198 114 N C -0.057 175.456 175.510 0.005 0.000 1.117 114 N CA -0.069 52.990 53.050 0.015 0.000 0.845 114 N CB 0.356 38.858 38.487 0.025 0.000 0.980 114 N HN 0.062 nan 8.380 nan 0.000 0.486 115 L N 1.943 123.165 121.223 -0.003 0.000 2.534 115 L HA -0.013 4.327 4.340 0.000 0.000 0.271 115 L C 1.352 178.200 176.870 -0.038 0.000 1.178 115 L CA 0.755 55.581 54.840 -0.023 0.000 0.907 115 L CB 0.529 42.576 42.059 -0.019 0.000 1.164 115 L HN -0.043 nan 8.230 nan 0.000 0.482 116 K N 1.859 122.204 120.400 -0.093 0.000 2.367 116 K HA 0.181 4.501 4.320 0.000 0.000 0.198 116 K C -0.062 176.500 176.600 -0.064 0.000 1.132 116 K CA 0.170 56.407 56.287 -0.083 0.000 0.941 116 K CB 0.620 33.026 32.500 -0.156 0.000 1.052 116 K HN 0.565 nan 8.250 nan 0.000 0.507 117 S N 0.805 116.398 115.700 -0.180 0.000 2.677 117 S HA 0.497 4.967 4.470 0.000 0.000 0.283 117 S C -1.899 172.681 174.600 -0.034 0.000 1.159 117 S CA -0.807 57.341 58.200 -0.086 0.000 1.001 117 S CB 1.058 64.119 63.200 -0.233 0.000 1.032 117 S HN 0.199 nan 8.310 nan 0.000 0.487 118 L N 4.441 125.662 121.223 -0.003 0.000 2.385 118 L HA 0.719 5.059 4.340 0.000 0.000 0.273 118 L C -1.506 175.356 176.870 -0.013 0.000 0.990 118 L CA -0.137 54.696 54.840 -0.013 0.000 0.821 118 L CB 1.970 43.988 42.059 -0.068 0.000 1.279 118 L HN 0.562 nan 8.230 nan 0.000 0.412 119 D N 5.614 126.025 120.400 0.019 0.000 2.375 119 D HA 0.465 5.105 4.640 0.000 0.000 0.247 119 D C -0.186 176.094 176.300 -0.034 0.000 1.061 119 D CA -0.011 53.968 54.000 -0.035 0.000 0.834 119 D CB 2.453 43.366 40.800 0.187 0.000 1.247 119 D HN 0.556 nan 8.370 nan 0.000 0.489 120 L N 1.976 123.102 121.223 -0.162 0.000 3.393 120 L HA 0.261 4.602 4.340 0.000 0.000 0.319 120 L C -0.114 176.719 176.870 -0.061 0.000 1.309 120 L CA -0.440 54.369 54.840 -0.051 0.000 0.962 120 L CB 0.095 42.154 42.059 -0.002 0.000 1.391 120 L HN 0.209 nan 8.230 nan 0.000 0.607 121 F N 0.942 120.918 119.950 0.043 0.000 2.629 121 F HA -0.060 4.468 4.527 0.000 0.000 0.377 121 F C 1.439 177.232 175.800 -0.012 0.000 1.101 121 F CA 0.723 58.733 58.000 0.017 0.000 1.301 121 F CB -0.225 38.797 39.000 0.036 0.000 1.062 121 F HN 0.258 nan 8.300 nan 0.000 0.583 122 N N -0.683 118.105 118.700 0.146 0.000 2.741 122 N HA -0.223 4.517 4.740 0.000 0.000 0.251 122 N C -0.920 174.601 175.510 0.018 0.000 1.112 122 N CA 0.303 53.391 53.050 0.064 0.000 0.750 122 N CB -1.208 37.325 38.487 0.077 0.000 1.119 122 N HN 0.402 nan 8.380 nan 0.000 0.561 123 C N 0.313 119.603 119.300 -0.017 0.000 2.466 123 C HA 0.127 4.587 4.460 0.000 0.000 0.379 123 C C 2.150 177.088 174.990 -0.087 0.000 1.251 123 C CA -0.649 58.344 59.018 -0.042 0.000 2.263 123 C CB 1.257 28.971 27.740 -0.043 0.000 2.511 123 C HN 0.363 nan 8.230 nan 0.000 0.573 124 E N 0.566 120.727 120.200 -0.064 0.000 2.118 124 E HA -0.179 4.172 4.350 0.000 0.000 0.195 124 E C 1.996 178.532 176.600 -0.107 0.000 0.992 124 E CA 1.267 57.624 56.400 -0.071 0.000 0.804 124 E CB 0.087 29.762 29.700 -0.042 0.000 0.741 124 E HN 0.649 nan 8.360 nan 0.000 0.458 125 V N 0.954 120.806 119.914 -0.104 0.000 2.546 125 V HA -0.257 3.864 4.120 0.000 0.000 0.254 125 V C 1.990 177.909 176.094 -0.293 0.000 1.076 125 V CA 2.332 64.571 62.300 -0.102 0.000 1.087 125 V CB -0.545 31.269 31.823 -0.014 0.000 0.674 125 V HN 0.310 nan 8.190 nan 0.000 0.470 126 T N 0.845 115.088 114.554 -0.518 0.000 2.897 126 T HA -0.138 4.213 4.350 0.000 0.000 0.271 126 T C 1.500 175.885 174.700 -0.525 0.000 1.084 126 T CA 1.573 63.109 62.100 -0.941 0.000 1.123 126 T CB -0.436 68.069 68.868 -0.605 0.000 0.865 126 T HN 0.596 nan 8.240 nan 0.000 0.496 127 N N 0.787 119.331 118.700 -0.259 0.000 2.521 127 N HA 0.058 4.798 4.740 0.000 0.000 0.188 127 N C 0.034 175.503 175.510 -0.068 0.000 1.146 127 N CA 0.068 53.040 53.050 -0.130 0.000 0.893 127 N CB -0.160 38.277 38.487 -0.083 0.000 0.975 127 N HN 0.275 nan 8.380 nan 0.000 0.451 128 L N 2.174 123.367 121.223 -0.051 0.000 2.453 128 L HA 0.022 4.363 4.340 0.000 0.000 0.272 128 L C 0.389 177.298 176.870 0.065 0.000 1.182 128 L CA -0.044 54.814 54.840 0.030 0.000 0.858 128 L CB -0.043 42.066 42.059 0.084 0.000 1.120 128 L HN -0.019 nan 8.230 nan 0.000 0.474 129 N N 3.501 122.228 118.700 0.045 0.000 2.356 129 N HA -0.064 4.676 4.740 0.000 0.000 0.252 129 N C 0.090 175.642 175.510 0.069 0.000 1.241 129 N CA 0.373 53.452 53.050 0.048 0.000 0.861 129 N CB -0.007 38.498 38.487 0.030 0.000 1.075 129 N HN 0.480 nan 8.380 nan 0.000 0.461 130 D N 0.095 120.536 120.400 0.068 0.000 2.772 130 D HA -0.277 4.363 4.640 0.000 0.000 0.233 130 D C 0.773 177.120 176.300 0.078 0.000 1.143 130 D CA 0.451 54.486 54.000 0.059 0.000 0.700 130 D CB -1.433 39.388 40.800 0.034 0.000 1.076 130 D HN 0.688 nan 8.370 nan 0.000 0.430 131 Y N 1.077 121.373 120.300 -0.006 0.000 2.097 131 Y HA -0.256 4.295 4.550 0.000 0.000 0.282 131 Y C 2.272 178.160 175.900 -0.020 0.000 1.152 131 Y CA 2.313 60.400 58.100 -0.022 0.000 1.136 131 Y CB -0.158 38.281 38.460 -0.035 0.000 0.975 131 Y HN 0.071 nan 8.280 nan 0.000 0.498 132 R N 0.222 120.476 120.500 -0.410 0.000 2.073 132 R HA -0.177 4.163 4.340 0.000 0.000 0.234 132 R C 2.342 178.618 176.300 -0.040 0.000 1.134 132 R CA 1.596 57.467 56.100 -0.381 0.000 0.952 132 R CB -0.585 29.672 30.300 -0.071 0.000 0.850 132 R HN 0.517 nan 8.270 nan 0.000 0.433 133 E N 0.881 121.090 120.200 0.015 0.000 2.065 133 E HA -0.239 4.111 4.350 0.000 0.000 0.201 133 E C 1.693 178.308 176.600 0.025 0.000 1.016 133 E CA 1.551 57.979 56.400 0.046 0.000 0.818 133 E CB 0.045 29.757 29.700 0.019 0.000 0.749 133 E HN 0.252 nan 8.360 nan 0.000 0.453 134 N N -0.100 118.586 118.700 -0.024 0.000 2.084 134 N HA -0.139 4.601 4.740 0.000 0.000 0.190 134 N C 1.891 177.356 175.510 -0.076 0.000 1.030 134 N CA 1.210 54.242 53.050 -0.030 0.000 0.849 134 N CB -0.415 38.069 38.487 -0.006 0.000 1.012 134 N HN 0.061 nan 8.380 nan 0.000 0.423 135 V N 0.588 120.385 119.914 -0.196 0.000 2.358 135 V HA -0.156 3.964 4.120 0.000 0.000 0.246 135 V C 1.843 177.755 176.094 -0.302 0.000 1.047 135 V CA 1.266 63.386 62.300 -0.299 0.000 1.035 135 V CB -0.677 30.834 31.823 -0.520 0.000 0.658 135 V HN 0.156 nan 8.190 nan 0.000 0.452 136 F N 0.351 120.210 119.950 -0.152 0.000 2.216 136 F HA -0.133 4.394 4.527 0.000 0.000 0.300 136 F C 2.380 178.131 175.800 -0.080 0.000 1.085 136 F CA 1.444 59.376 58.000 -0.113 0.000 1.326 136 F CB -0.284 38.644 39.000 -0.119 0.000 1.027 136 F HN 0.050 nan 8.300 nan 0.000 0.497 137 K N -0.118 120.334 120.400 0.087 0.000 2.057 137 K HA -0.182 4.139 4.320 0.000 0.000 0.207 137 K C 1.929 178.537 176.600 0.012 0.000 1.049 137 K CA 1.239 57.548 56.287 0.038 0.000 0.931 137 K CB -0.451 32.059 32.500 0.017 0.000 0.714 137 K HN 0.155 nan 8.250 nan 0.000 0.440 138 L N 0.646 121.860 121.223 -0.014 0.000 2.109 138 L HA -0.022 4.318 4.340 0.000 0.000 0.207 138 L C 0.541 177.394 176.870 -0.028 0.000 1.086 138 L CA 1.543 56.368 54.840 -0.026 0.000 0.760 138 L CB 0.159 42.192 42.059 -0.044 0.000 0.910 138 L HN 0.039 nan 8.230 nan 0.000 0.437 139 L N 1.070 122.267 121.223 -0.043 0.000 2.502 139 L HA 0.320 4.660 4.340 0.000 0.000 0.247 139 L C -1.636 175.239 176.870 0.008 0.000 1.180 139 L CA -1.073 53.744 54.840 -0.038 0.000 0.956 139 L CB 0.679 42.687 42.059 -0.086 0.000 1.282 139 L HN -0.037 nan 8.230 nan 0.000 0.470 140 P HA -0.185 nan 4.420 nan 0.000 0.230 140 P C 1.082 178.411 177.300 0.050 0.000 1.158 140 P CA 0.907 64.039 63.100 0.054 0.000 0.769 140 P CB 0.307 32.023 31.700 0.027 0.000 0.807 141 Q N -0.403 119.416 119.800 0.031 0.000 2.432 141 Q HA 0.028 4.368 4.340 0.000 0.000 0.205 141 Q C 0.849 176.870 176.000 0.036 0.000 0.945 141 Q CA 0.193 56.011 55.803 0.024 0.000 0.924 141 Q CB -0.775 27.969 28.738 0.011 0.000 1.016 141 Q HN 0.300 nan 8.270 nan 0.000 0.503 142 L N 2.125 123.380 121.223 0.055 0.000 2.456 142 L HA 0.018 4.358 4.340 0.000 0.000 0.272 142 L C 0.786 177.748 176.870 0.154 0.000 1.189 142 L CA 0.409 55.293 54.840 0.073 0.000 0.846 142 L CB 0.901 42.960 42.059 0.000 0.000 1.111 142 L HN 0.177 nan 8.230 nan 0.000 0.475 143 T N 1.457 116.075 114.554 0.106 0.000 3.045 143 T HA 0.087 4.437 4.350 0.000 0.000 0.239 143 T C -0.347 174.298 174.700 -0.090 0.000 1.008 143 T CA 0.597 62.687 62.100 -0.017 0.000 1.143 143 T CB 0.050 68.883 68.868 -0.058 0.000 0.894 143 T HN 0.271 nan 8.240 nan 0.000 0.451 144 Y N 0.937 121.328 120.300 0.151 0.000 2.341 144 Y HA 0.660 5.210 4.550 0.000 0.000 0.338 144 Y C -0.669 175.283 175.900 0.086 0.000 0.965 144 Y CA -1.461 56.731 58.100 0.154 0.000 1.108 144 Y CB 1.430 39.938 38.460 0.079 0.000 1.180 144 Y HN 0.019 nan 8.280 nan 0.000 0.458 145 L N 4.320 125.687 121.223 0.241 0.000 2.356 145 L HA 0.505 4.845 4.340 0.000 0.000 0.277 145 L C -0.385 176.531 176.870 0.077 0.000 0.996 145 L CA -0.529 54.307 54.840 -0.007 0.000 0.822 145 L CB 1.252 43.081 42.059 -0.384 0.000 1.256 145 L HN 0.723 nan 8.230 nan 0.000 0.413 146 D N 4.609 124.969 120.400 -0.067 0.000 2.701 146 D HA -0.220 4.420 4.640 0.000 0.000 0.235 146 D C 1.071 177.519 176.300 0.247 0.000 1.155 146 D CA 1.459 55.298 54.000 -0.268 0.000 0.649 146 D CB -1.023 39.447 40.800 -0.550 0.000 1.050 146 D HN 1.253 nan 8.370 nan 0.000 0.425 147 G N -1.430 107.567 108.800 0.328 0.000 2.217 147 G HA2 -0.343 3.617 3.960 0.000 0.000 0.246 147 G HA3 -0.343 3.617 3.960 0.000 0.000 0.246 147 G C 0.042 175.097 174.900 0.258 0.000 0.990 147 G CA 0.262 45.550 45.100 0.313 0.000 0.627 147 G HN 0.465 nan 8.290 nan 0.000 0.522 148 Y N 0.805 121.300 120.300 0.324 0.000 2.393 148 Y HA 0.631 5.182 4.550 0.000 0.000 0.341 148 Y C 0.370 176.410 175.900 0.233 0.000 0.988 148 Y CA -0.351 57.929 58.100 0.300 0.000 1.078 148 Y CB 2.265 40.831 38.460 0.178 0.000 1.203 148 Y HN 0.230 nan 8.280 nan 0.000 0.453 149 D N 0.000 120.506 120.400 0.177 0.000 6.856 149 D HA 0.000 4.640 4.640 0.000 0.000 0.175 149 D CA 0.000 53.902 54.000 -0.164 0.000 0.868 149 D CB 0.000 40.609 40.800 -0.318 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683