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 1d0i_1_L DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG DATA SEQUENCE A 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 1.561 122.073 120.500 0.020 0.000 2.265 2 R HA 0.563 4.903 4.340 0.000 0.000 0.314 2 R C 0.807 177.118 176.300 0.018 0.000 1.053 2 R CA 0.019 56.130 56.100 0.017 0.000 0.931 2 R CB 1.336 31.648 30.300 0.020 0.000 1.024 2 R HN 0.339 nan 8.270 nan 0.000 0.457 3 S N 2.241 117.949 115.700 0.014 0.000 2.655 3 S HA 0.116 4.586 4.470 0.000 0.000 0.265 3 S C 1.156 175.767 174.600 0.018 0.000 1.240 3 S CA -0.707 57.502 58.200 0.016 0.000 0.986 3 S CB 0.786 63.995 63.200 0.015 0.000 0.985 3 S HN 0.506 nan 8.310 nan 0.000 0.562 4 L N 1.427 122.663 121.223 0.023 0.000 2.046 4 L HA 0.034 4.374 4.340 0.000 0.000 0.208 4 L C 2.918 179.804 176.870 0.027 0.000 1.077 4 L CA 2.313 57.171 54.840 0.030 0.000 0.747 4 L CB -1.413 40.672 42.059 0.043 0.000 0.896 4 L HN 0.973 nan 8.230 nan 0.000 0.432 5 A N -0.773 122.062 122.820 0.025 0.000 1.933 5 A HA -0.222 4.098 4.320 0.000 0.000 0.218 5 A C 2.056 179.644 177.584 0.006 0.000 1.175 5 A CA 2.180 54.228 52.037 0.018 0.000 0.628 5 A CB -0.749 18.262 19.000 0.018 0.000 0.814 5 A HN 0.635 nan 8.150 nan 0.000 0.444 6 N N -1.209 117.492 118.700 0.002 0.000 2.424 6 N HA 0.373 5.113 4.740 0.000 0.000 0.178 6 N C 0.113 175.608 175.510 -0.026 0.000 1.060 6 N CA 0.351 53.395 53.050 -0.009 0.000 0.901 6 N CB 0.252 38.736 38.487 -0.005 0.000 0.979 6 N HN 0.488 nan 8.380 nan 0.000 0.451 7 A N 0.785 123.591 122.820 -0.024 0.000 2.594 7 A HA 0.494 4.814 4.320 0.000 0.000 0.295 7 A C -2.782 174.776 177.584 -0.042 0.000 1.071 7 A CA -1.298 50.702 52.037 -0.063 0.000 0.685 7 A CB 1.310 20.269 19.000 -0.068 0.000 1.285 7 A HN -0.190 nan 8.150 nan 0.000 0.405 8 P HA 0.431 nan 4.420 nan 0.000 0.274 8 P C -0.632 176.732 177.300 0.106 0.000 1.237 8 P CA -0.075 63.025 63.100 0.000 0.000 0.793 8 P CB 0.537 32.225 31.700 -0.021 0.000 0.977 9 I N 1.705 122.349 120.570 0.124 0.000 2.416 9 I HA 0.190 4.360 4.170 0.000 0.000 0.288 9 I C 1.074 177.298 176.117 0.178 0.000 1.051 9 I CA -0.581 60.803 61.300 0.140 0.000 1.375 9 I CB 0.522 38.582 38.000 0.099 0.000 1.407 9 I HN 0.279 nan 8.210 nan 0.000 0.516 10 M N 8.169 127.851 119.600 0.137 0.000 2.185 10 M HA 0.343 4.823 4.480 0.000 0.000 0.357 10 M C -0.917 175.373 176.300 -0.017 0.000 1.260 10 M CA 0.260 55.553 55.300 -0.012 0.000 1.124 10 M CB 0.350 32.763 32.600 -0.312 0.000 1.600 10 M HN 0.288 nan 8.290 nan 0.000 0.467 11 I N 7.718 128.263 120.570 -0.043 0.000 2.371 11 I HA 0.305 4.475 4.170 0.000 0.000 0.282 11 I C -0.888 175.068 176.117 -0.267 0.000 1.031 11 I CA -0.455 60.793 61.300 -0.087 0.000 1.180 11 I CB -0.057 37.950 38.000 0.011 0.000 1.336 11 I HN 0.701 nan 8.210 nan 0.000 0.467 12 L N 6.522 127.655 121.223 -0.151 0.000 2.307 12 L HA 0.501 4.841 4.340 0.000 0.000 0.282 12 L C 0.133 176.947 176.870 -0.093 0.000 1.051 12 L CA -0.393 54.384 54.840 -0.105 0.000 0.804 12 L CB 1.112 43.185 42.059 0.023 0.000 1.197 12 L HN 0.499 nan 8.230 nan 0.000 0.431 13 N N 1.943 120.597 118.700 -0.076 0.000 2.346 13 N HA 0.355 5.095 4.740 0.000 0.000 0.289 13 N C -0.083 175.464 175.510 0.062 0.000 1.027 13 N CA -0.316 52.723 53.050 -0.018 0.000 0.864 13 N CB 2.605 41.046 38.487 -0.078 0.000 1.370 13 N HN 0.744 nan 8.380 nan 0.000 0.481 14 G N 1.567 110.397 108.800 0.050 0.000 2.553 14 G HA2 0.267 4.227 3.960 0.000 0.000 0.278 14 G HA3 0.267 4.227 3.960 0.000 0.000 0.278 14 G C -2.415 172.472 174.900 -0.023 0.000 1.349 14 G CA -0.752 44.373 45.100 0.041 0.000 1.037 14 G HN 0.275 nan 8.290 nan 0.000 0.508 15 P HA 0.004 nan 4.420 nan 0.000 0.267 15 P C -0.049 177.170 177.300 -0.135 0.000 1.200 15 P CA 0.149 63.141 63.100 -0.179 0.000 0.772 15 P CB 0.552 32.012 31.700 -0.400 0.000 0.855 16 N N -0.157 118.484 118.700 -0.099 0.000 2.900 16 N HA -0.185 4.555 4.740 0.000 0.000 0.240 16 N C 0.998 176.447 175.510 -0.102 0.000 0.953 16 N CA 0.957 53.949 53.050 -0.097 0.000 0.950 16 N CB -1.653 36.761 38.487 -0.121 0.000 1.102 16 N HN 0.446 nan 8.380 nan 0.000 0.593 17 L N 1.570 122.751 121.223 -0.069 0.000 2.376 17 L HA -0.045 4.295 4.340 0.000 0.000 0.219 17 L C 2.189 179.056 176.870 -0.006 0.000 1.133 17 L CA 0.958 55.771 54.840 -0.046 0.000 0.816 17 L CB -0.362 41.707 42.059 0.016 0.000 0.933 17 L HN 0.337 nan 8.230 nan 0.000 0.449 18 N N 1.276 119.980 118.700 0.008 0.000 2.205 18 N HA -0.214 4.526 4.740 0.000 0.000 0.186 18 N C 1.484 176.994 175.510 0.001 0.000 1.015 18 N CA 1.351 54.417 53.050 0.026 0.000 0.862 18 N CB -0.495 38.014 38.487 0.037 0.000 0.986 18 N HN 0.401 nan 8.380 nan 0.000 0.429 19 L N 0.399 121.604 121.223 -0.030 0.000 2.627 19 L HA 0.194 4.534 4.340 0.000 0.000 0.233 19 L C 0.543 177.383 176.870 -0.050 0.000 1.144 19 L CA -0.563 54.254 54.840 -0.039 0.000 0.892 19 L CB -0.453 41.575 42.059 -0.052 0.000 1.039 19 L HN 0.069 nan 8.230 nan 0.000 0.442 20 L N 1.249 122.444 121.223 -0.047 0.000 2.540 20 L HA 0.176 4.516 4.340 0.000 0.000 0.276 20 L C 1.252 178.120 176.870 -0.004 0.000 1.212 20 L CA 1.533 56.351 54.840 -0.036 0.000 0.893 20 L CB 0.411 42.472 42.059 0.004 0.000 1.138 20 L HN 0.350 nan 8.230 nan 0.000 0.491 21 G N 2.555 111.365 108.800 0.017 0.000 2.268 21 G HA2 -0.322 3.638 3.960 0.000 0.000 0.240 21 G HA3 -0.322 3.638 3.960 0.000 0.000 0.240 21 G C 0.892 175.803 174.900 0.019 0.000 1.010 21 G CA 0.533 45.648 45.100 0.026 0.000 0.618 21 G HN 0.624 nan 8.290 nan 0.000 0.516 22 Q N -0.107 119.696 119.800 0.005 0.000 2.354 22 Q HA 0.191 4.531 4.340 0.000 0.000 0.203 22 Q C 1.147 177.154 176.000 0.012 0.000 0.933 22 Q CA 1.143 56.949 55.803 0.005 0.000 0.901 22 Q CB 0.233 28.968 28.738 -0.005 0.000 1.007 22 Q HN 0.712 nan 8.270 nan 0.000 0.495 23 R N 0.476 120.984 120.500 0.014 0.000 2.854 23 R HA 0.169 4.509 4.340 0.000 0.000 0.271 23 R C -1.044 175.309 176.300 0.089 0.000 0.994 23 R CA -0.993 55.127 56.100 0.033 0.000 0.945 23 R CB -0.023 30.278 30.300 0.002 0.000 1.194 23 R HN 0.029 nan 8.270 nan 0.000 0.476 24 Q N 0.543 120.403 119.800 0.099 0.000 2.355 24 Q HA -0.150 4.190 4.340 0.000 0.000 0.359 24 Q C -1.496 174.598 176.000 0.157 0.000 1.244 24 Q CA 0.604 56.484 55.803 0.130 0.000 1.142 24 Q CB -0.820 28.016 28.738 0.164 0.000 1.280 24 Q HN 0.634 nan 8.270 nan 0.000 0.300 25 P HA -0.142 nan 4.420 nan 0.000 0.223 25 P C 0.344 177.681 177.300 0.063 0.000 1.151 25 P CA 1.510 64.663 63.100 0.088 0.000 0.787 25 P CB 0.246 31.980 31.700 0.057 0.000 0.788 26 E N 0.151 120.376 120.200 0.042 0.000 2.106 26 E HA -0.098 4.252 4.350 0.000 0.000 0.192 26 E C 2.145 178.732 176.600 -0.022 0.000 0.984 26 E CA 1.011 57.418 56.400 0.012 0.000 0.806 26 E CB -1.029 28.674 29.700 0.006 0.000 0.750 26 E HN 0.302 nan 8.360 nan 0.000 0.458 27 I N -0.940 119.605 120.570 -0.042 0.000 2.385 27 I HA -0.129 4.041 4.170 0.000 0.000 0.244 27 I C 1.439 177.379 176.117 -0.295 0.000 1.089 27 I CA 0.907 62.084 61.300 -0.204 0.000 1.410 27 I CB 0.017 37.869 38.000 -0.248 0.000 1.117 27 I HN 0.035 nan 8.210 nan 0.000 0.429 28 Y N 0.854 121.175 120.300 0.036 0.000 2.462 28 Y HA 0.384 4.934 4.550 -0.000 0.000 0.261 28 Y C 1.248 177.172 175.900 0.040 0.000 1.146 28 Y CA 0.370 58.498 58.100 0.046 0.000 1.283 28 Y CB 0.117 38.606 38.460 0.049 0.000 1.090 28 Y HN 0.247 nan 8.280 nan 0.000 0.526 29 G N 0.225 109.109 108.800 0.140 0.000 2.660 29 G HA2 -0.201 3.759 3.960 0.000 0.000 0.247 29 G HA3 -0.201 3.759 3.960 0.000 0.000 0.247 29 G C 0.500 175.449 174.900 0.081 0.000 1.328 29 G CA -0.103 45.052 45.100 0.091 0.000 0.884 29 G HN 0.462 nan 8.290 nan 0.000 0.531 30 S N -0.873 114.857 115.700 0.051 0.000 2.603 30 S HA 0.342 4.812 4.470 0.000 0.000 0.232 30 S C 0.139 174.753 174.600 0.023 0.000 1.016 30 S CA 0.720 58.941 58.200 0.036 0.000 0.976 30 S CB 0.439 63.653 63.200 0.024 0.000 0.921 30 S HN 0.675 nan 8.310 nan 0.000 0.516 31 D N 3.314 123.729 120.400 0.024 0.000 2.344 31 D HA 0.361 5.001 4.640 0.000 0.000 0.244 31 D C 0.667 176.969 176.300 0.003 0.000 1.134 31 D CA 0.339 54.341 54.000 0.003 0.000 0.930 31 D CB 1.463 42.258 40.800 -0.008 0.000 1.175 31 D HN 0.472 nan 8.370 nan 0.000 0.437 32 T N -1.901 112.639 114.554 -0.022 0.000 2.922 32 T HA 0.245 4.595 4.350 0.000 0.000 0.281 32 T C 1.107 175.782 174.700 -0.040 0.000 1.005 32 T CA -0.787 61.300 62.100 -0.022 0.000 0.982 32 T CB 0.844 69.694 68.868 -0.030 0.000 1.158 32 T HN 0.081 nan 8.240 nan 0.000 0.566 33 L N 0.883 122.095 121.223 -0.018 0.000 2.141 33 L HA 0.182 4.522 4.340 0.000 0.000 0.209 33 L C 2.792 179.581 176.870 -0.135 0.000 1.094 33 L CA 2.102 56.941 54.840 -0.002 0.000 0.763 33 L CB -1.402 40.720 42.059 0.104 0.000 0.908 33 L HN 0.939 nan 8.230 nan 0.000 0.437 34 A N -1.033 121.709 122.820 -0.129 0.000 1.933 34 A HA -0.198 4.122 4.320 0.000 0.000 0.218 34 A C 1.959 179.400 177.584 -0.239 0.000 1.175 34 A CA 1.764 53.678 52.037 -0.204 0.000 0.628 34 A CB -0.601 18.324 19.000 -0.124 0.000 0.814 34 A HN 0.473 nan 8.150 nan 0.000 0.444 35 D N -0.102 120.197 120.400 -0.168 0.000 2.144 35 D HA -0.098 4.542 4.640 0.000 0.000 0.199 35 D C 2.073 178.246 176.300 -0.211 0.000 0.984 35 D CA 1.446 55.354 54.000 -0.154 0.000 0.834 35 D CB -0.371 40.372 40.800 -0.094 0.000 0.955 35 D HN 0.260 nan 8.370 nan 0.000 0.465 36 V N 1.195 120.953 119.914 -0.260 0.000 2.343 36 V HA -0.221 3.899 4.120 0.000 0.000 0.247 36 V C 2.491 178.291 176.094 -0.491 0.000 1.051 36 V CA 1.688 63.780 62.300 -0.347 0.000 1.036 36 V CB -0.512 31.065 31.823 -0.411 0.000 0.654 36 V HN 0.200 nan 8.190 nan 0.000 0.451 37 E N 0.505 120.184 120.200 -0.869 0.000 2.058 37 E HA -0.270 4.080 4.350 0.000 0.000 0.194 37 E C 2.246 178.554 176.600 -0.486 0.000 0.997 37 E CA 1.562 57.270 56.400 -1.153 0.000 0.801 37 E CB -0.275 28.597 29.700 -1.381 0.000 0.746 37 E HN 0.558 nan 8.360 nan 0.000 0.450 38 A N 1.118 123.732 122.820 -0.343 0.000 1.908 38 A HA -0.190 4.130 4.320 0.000 0.000 0.218 38 A C 2.242 179.743 177.584 -0.138 0.000 1.181 38 A CA 1.385 53.306 52.037 -0.193 0.000 0.627 38 A CB -0.778 18.129 19.000 -0.155 0.000 0.818 38 A HN 0.345 nan 8.150 nan 0.000 0.445 39 L N -0.771 120.367 121.223 -0.141 0.000 2.042 39 L HA -0.299 4.041 4.340 0.000 0.000 0.210 39 L C 2.783 179.630 176.870 -0.038 0.000 1.076 39 L CA 1.661 56.453 54.840 -0.080 0.000 0.749 39 L CB -0.735 41.277 42.059 -0.077 0.000 0.893 39 L HN 0.532 nan 8.230 nan 0.000 0.432 40 C N -1.341 117.929 119.300 -0.050 0.000 2.446 40 C HA -0.100 4.360 4.460 0.000 0.000 0.277 40 C C 2.803 177.814 174.990 0.035 0.000 1.275 40 C CA 0.222 59.265 59.018 0.041 0.000 1.727 40 C CB -0.514 27.300 27.740 0.123 0.000 2.010 40 C HN 0.341 nan 8.230 nan 0.000 0.486 41 V N 1.496 121.398 119.914 -0.019 0.000 2.287 41 V HA -0.292 3.828 4.120 0.000 0.000 0.248 41 V C 2.571 178.670 176.094 0.009 0.000 1.053 41 V CA 2.320 64.616 62.300 -0.007 0.000 1.027 41 V CB -0.732 31.064 31.823 -0.046 0.000 0.646 41 V HN 0.591 nan 8.190 nan 0.000 0.447 42 K N 0.134 120.531 120.400 -0.005 0.000 2.057 42 K HA -0.194 4.126 4.320 0.000 0.000 0.207 42 K C 2.182 178.803 176.600 0.036 0.000 1.049 42 K CA 1.665 57.955 56.287 0.005 0.000 0.931 42 K CB -0.333 32.162 32.500 -0.009 0.000 0.714 42 K HN 0.432 nan 8.250 nan 0.000 0.440 43 A N 0.905 123.761 122.820 0.060 0.000 1.930 43 A HA -0.059 4.261 4.320 0.000 0.000 0.217 43 A C 2.292 179.984 177.584 0.180 0.000 1.175 43 A CA 1.738 53.846 52.037 0.118 0.000 0.627 43 A CB -0.678 18.399 19.000 0.128 0.000 0.815 43 A HN 0.488 nan 8.150 nan 0.000 0.443 44 A N -0.086 122.816 122.820 0.136 0.000 1.898 44 A HA 0.201 4.521 4.320 0.000 0.000 0.216 44 A C 2.483 180.144 177.584 0.128 0.000 1.181 44 A CA 1.884 54.009 52.037 0.147 0.000 0.620 44 A CB -0.991 18.068 19.000 0.099 0.000 0.819 44 A HN 1.058 nan 8.150 nan 0.000 0.442 45 A N -0.012 122.851 122.820 0.072 0.000 1.978 45 A HA 0.113 4.433 4.320 0.000 0.000 0.220 45 A C 2.402 179.994 177.584 0.014 0.000 1.170 45 A CA 1.993 54.052 52.037 0.037 0.000 0.636 45 A CB -0.918 18.090 19.000 0.014 0.000 0.810 45 A HN 1.125 nan 8.150 nan 0.000 0.448 46 A N -1.642 121.167 122.820 -0.017 0.000 2.125 46 A HA -0.146 4.174 4.320 0.000 0.000 0.219 46 A C 1.693 179.097 177.584 -0.301 0.000 1.156 46 A CA 1.363 53.310 52.037 -0.150 0.000 0.671 46 A CB -0.657 18.240 19.000 -0.172 0.000 0.794 46 A HN 0.701 nan 8.150 nan 0.000 0.459 47 H N -1.696 117.388 119.070 0.023 0.000 2.594 47 H HA 0.279 4.835 4.556 0.000 0.000 0.279 47 H C 1.418 176.757 175.328 0.018 0.000 1.042 47 H CA 0.425 56.487 56.048 0.023 0.000 1.177 47 H CB 0.233 30.013 29.762 0.030 0.000 1.524 47 H HN 0.592 nan 8.280 nan 0.000 0.537 48 G N 1.238 110.087 108.800 0.081 0.000 2.176 48 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 48 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 48 G C 0.586 175.522 174.900 0.061 0.000 1.024 48 G CA 0.325 45.457 45.100 0.054 0.000 0.755 48 G HN 0.701 nan 8.290 nan 0.000 0.507 49 G N -1.492 107.356 108.800 0.079 0.000 2.932 49 G HA2 1.005 4.965 3.960 0.000 0.000 0.283 49 G HA3 1.005 4.965 3.960 0.000 0.000 0.283 49 G C -0.046 174.884 174.900 0.050 0.000 1.336 49 G CA 0.549 45.686 45.100 0.062 0.000 1.056 49 G HN 1.363 nan 8.290 nan 0.000 0.522 50 T N -3.208 111.372 114.554 0.043 0.000 2.865 50 T HA 0.725 5.075 4.350 0.000 0.000 0.294 50 T C -0.556 174.178 174.700 0.058 0.000 1.119 50 T CA -0.353 61.770 62.100 0.038 0.000 1.007 50 T CB 1.322 70.200 68.868 0.016 0.000 1.225 50 T HN 1.572 nan 8.240 nan 0.000 0.515 51 V N -1.566 118.387 119.914 0.066 0.000 2.914 51 V HA 0.844 4.964 4.120 0.000 0.000 0.314 51 V C -1.632 174.527 176.094 0.108 0.000 1.084 51 V CA -0.831 61.533 62.300 0.106 0.000 0.963 51 V CB 1.964 33.872 31.823 0.141 0.000 1.025 51 V HN 1.036 nan 8.190 nan 0.000 0.432 52 D N 2.707 123.190 120.400 0.138 0.000 2.446 52 D HA 0.363 5.003 4.640 0.000 0.000 0.251 52 D C -1.521 174.826 176.300 0.079 0.000 1.137 52 D CA -0.259 53.806 54.000 0.110 0.000 0.890 52 D CB 1.154 42.070 40.800 0.192 0.000 1.071 52 D HN 0.559 nan 8.370 nan 0.000 0.528 53 F N 4.321 124.227 119.950 -0.072 0.000 2.404 53 F HA 0.502 5.029 4.527 0.000 0.000 0.354 53 F C -0.176 175.540 175.800 -0.139 0.000 1.122 53 F CA -0.428 57.523 58.000 -0.082 0.000 1.080 53 F CB 0.574 39.536 39.000 -0.063 0.000 1.131 53 F HN 0.176 nan 8.300 nan 0.000 0.471 54 R N 4.169 124.454 120.500 -0.358 0.000 2.808 54 R HA 0.492 4.832 4.340 0.000 0.000 0.272 54 R C -1.504 174.678 176.300 -0.197 0.000 0.995 54 R CA -1.234 54.665 56.100 -0.335 0.000 0.917 54 R CB 2.350 32.172 30.300 -0.796 0.000 1.217 54 R HN 0.498 nan 8.270 nan 0.000 0.471 55 Q N 1.368 121.195 119.800 0.046 0.000 2.331 55 Q HA 0.455 4.795 4.340 0.000 0.000 0.272 55 Q C -1.735 174.493 176.000 0.379 0.000 1.062 55 Q CA -0.266 55.644 55.803 0.179 0.000 0.806 55 Q CB 2.739 31.545 28.738 0.112 0.000 1.312 55 Q HN 0.639 nan 8.270 nan 0.000 0.431 56 S N 2.518 118.408 115.700 0.317 0.000 2.541 56 S HA 0.471 4.941 4.470 0.000 0.000 0.271 56 S C -0.385 174.308 174.600 0.154 0.000 1.133 56 S CA -0.474 57.868 58.200 0.235 0.000 0.876 56 S CB 0.993 64.203 63.200 0.016 0.000 1.105 56 S HN 0.677 nan 8.310 nan 0.000 0.470 57 N N 1.599 120.384 118.700 0.141 0.000 2.336 57 N HA 0.102 4.842 4.740 0.000 0.000 0.189 57 N C -0.538 174.966 175.510 -0.009 0.000 1.113 57 N CA 0.369 53.425 53.050 0.009 0.000 0.858 57 N CB 0.005 38.431 38.487 -0.103 0.000 0.970 57 N HN 0.591 nan 8.380 nan 0.000 0.471 58 H N 0.619 119.734 119.070 0.075 0.000 2.556 58 H HA 0.080 4.636 4.556 0.000 0.000 0.310 58 H C 0.876 176.128 175.328 -0.126 0.000 1.057 58 H CA -0.168 55.871 56.048 -0.015 0.000 1.264 58 H CB 2.005 31.689 29.762 -0.131 0.000 1.404 58 H HN 0.235 nan 8.280 nan 0.000 0.462 59 E N 3.254 123.303 120.200 -0.251 0.000 2.085 59 E HA -0.145 4.205 4.350 0.000 0.000 0.194 59 E C 1.938 178.327 176.600 -0.352 0.000 0.994 59 E CA 1.306 57.350 56.400 -0.594 0.000 0.801 59 E CB -0.088 29.059 29.700 -0.921 0.000 0.743 59 E HN 0.888 nan 8.360 nan 0.000 0.453 60 G N 0.495 109.137 108.800 -0.263 0.000 2.443 60 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 60 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 60 G C 1.394 176.091 174.900 -0.339 0.000 1.131 60 G CA 0.708 45.655 45.100 -0.256 0.000 0.775 60 G HN 0.392 nan 8.290 nan 0.000 0.547 61 E N -0.004 119.962 120.200 -0.390 0.000 2.072 61 E HA -0.035 4.315 4.350 0.000 0.000 0.190 61 E C 2.442 178.466 176.600 -0.961 0.000 0.982 61 E CA 0.378 56.343 56.400 -0.723 0.000 0.803 61 E CB -0.154 29.078 29.700 -0.779 0.000 0.755 61 E HN 0.453 nan 8.360 nan 0.000 0.453 62 L N 0.190 121.068 121.223 -0.574 0.000 2.017 62 L HA -0.188 4.152 4.340 0.000 0.000 0.208 62 L C 2.536 179.256 176.870 -0.251 0.000 1.073 62 L CA 0.798 55.459 54.840 -0.299 0.000 0.745 62 L CB -0.555 41.447 42.059 -0.095 0.000 0.894 62 L HN 0.076 nan 8.230 nan 0.000 0.432 63 V N -0.020 119.707 119.914 -0.312 0.000 2.287 63 V HA -0.327 3.793 4.120 0.000 0.000 0.248 63 V C 2.227 178.003 176.094 -0.529 0.000 1.053 63 V CA 2.077 64.154 62.300 -0.373 0.000 1.027 63 V CB -0.592 31.013 31.823 -0.363 0.000 0.646 63 V HN 0.446 nan 8.190 nan 0.000 0.447 64 D N -0.939 119.180 120.400 -0.468 0.000 2.133 64 D HA -0.209 4.431 4.640 0.000 0.000 0.195 64 D C 1.935 178.177 176.300 -0.096 0.000 0.997 64 D CA 1.411 55.206 54.000 -0.341 0.000 0.840 64 D CB -0.281 40.332 40.800 -0.311 0.000 0.947 64 D HN 0.550 nan 8.370 nan 0.000 0.452 65 W N 0.823 122.041 121.300 -0.136 0.000 2.388 65 W HA 0.079 4.739 4.660 0.000 0.000 0.294 65 W C 2.382 178.836 176.519 -0.108 0.000 1.212 65 W CA -0.173 57.110 57.345 -0.104 0.000 1.271 65 W CB -1.118 28.281 29.460 -0.101 0.000 1.126 65 W HN 0.035 nan 8.180 nan 0.000 0.535 66 I N -0.601 120.027 120.570 0.096 0.000 2.179 66 I HA -0.340 3.830 4.170 0.000 0.000 0.242 66 I C 2.383 178.590 176.117 0.149 0.000 1.088 66 I CA 1.652 62.993 61.300 0.069 0.000 1.357 66 I CB -0.730 37.290 38.000 0.034 0.000 1.051 66 I HN 0.035 nan 8.210 nan 0.000 0.409 67 H N -0.265 118.828 119.070 0.038 0.000 2.352 67 H HA -0.234 4.322 4.556 -0.000 0.000 0.299 67 H C 2.198 177.558 175.328 0.054 0.000 1.097 67 H CA 1.325 57.394 56.048 0.035 0.000 1.311 67 H CB -0.011 29.765 29.762 0.024 0.000 1.377 67 H HN 0.410 nan 8.280 nan 0.000 0.504 68 E N 1.066 121.388 120.200 0.205 0.000 2.118 68 E HA -0.202 4.148 4.350 0.000 0.000 0.195 68 E C 2.412 179.096 176.600 0.140 0.000 0.992 68 E CA 0.836 57.333 56.400 0.162 0.000 0.804 68 E CB -0.051 29.753 29.700 0.173 0.000 0.741 68 E HN 0.469 nan 8.360 nan 0.000 0.458 69 A N 1.216 124.059 122.820 0.039 0.000 1.933 69 A HA -0.189 4.131 4.320 0.000 0.000 0.218 69 A C 2.105 179.764 177.584 0.126 0.000 1.175 69 A CA 1.416 53.461 52.037 0.012 0.000 0.628 69 A CB -0.483 18.451 19.000 -0.110 0.000 0.814 69 A HN 0.210 nan 8.150 nan 0.000 0.444 70 R N -0.626 119.933 120.500 0.099 0.000 2.119 70 R HA -0.172 4.168 4.340 0.000 0.000 0.246 70 R C 1.741 178.088 176.300 0.079 0.000 1.146 70 R CA 1.903 58.050 56.100 0.078 0.000 0.962 70 R CB -0.472 29.860 30.300 0.054 0.000 0.863 70 R HN 0.598 nan 8.270 nan 0.000 0.442 71 L N -0.993 120.287 121.223 0.095 0.000 2.408 71 L HA 0.096 4.436 4.340 0.000 0.000 0.215 71 L C 1.342 178.263 176.870 0.084 0.000 1.081 71 L CA 0.437 55.323 54.840 0.078 0.000 0.840 71 L CB -0.038 42.064 42.059 0.072 0.000 1.002 71 L HN 0.091 nan 8.230 nan 0.000 0.468 72 N N -1.691 117.101 118.700 0.153 0.000 2.197 72 N HA 0.112 4.852 4.740 0.000 0.000 0.201 72 N C -0.211 175.270 175.510 -0.048 0.000 1.148 72 N CA 0.149 53.244 53.050 0.075 0.000 0.883 72 N CB 0.799 39.352 38.487 0.111 0.000 1.012 72 N HN 0.328 nan 8.380 nan 0.000 0.507 73 H N -1.139 117.942 119.070 0.019 0.000 2.855 73 H HA 0.267 4.823 4.556 0.000 0.000 0.363 73 H C 0.913 176.252 175.328 0.018 0.000 1.185 73 H CA -1.009 55.049 56.048 0.017 0.000 1.174 73 H CB 1.258 31.029 29.762 0.016 0.000 1.857 73 H HN 0.041 nan 8.280 nan 0.000 0.565 74 C N -0.870 118.509 119.300 0.131 0.000 2.799 74 C HA 0.761 5.221 4.460 0.000 0.000 0.267 74 C C 0.907 175.940 174.990 0.072 0.000 1.257 74 C CA 0.424 59.487 59.018 0.076 0.000 1.702 74 C CB -1.084 26.684 27.740 0.047 0.000 1.934 74 C HN 0.942 nan 8.230 nan 0.000 0.594 75 G N -0.020 108.835 108.800 0.092 0.000 2.328 75 G HA2 0.512 4.472 3.960 0.000 0.000 0.295 75 G HA3 0.512 4.472 3.960 0.000 0.000 0.295 75 G C -1.937 172.993 174.900 0.050 0.000 1.413 75 G CA -0.663 44.472 45.100 0.058 0.000 0.817 75 G HN 0.263 nan 8.290 nan 0.000 0.546 76 I N 0.066 120.652 120.570 0.027 0.000 2.533 76 I HA 0.498 4.668 4.170 0.000 0.000 0.290 76 I C -0.530 175.591 176.117 0.007 0.000 1.056 76 I CA -1.181 60.123 61.300 0.008 0.000 1.057 76 I CB 2.465 40.463 38.000 -0.004 0.000 1.240 76 I HN 0.246 nan 8.210 nan 0.000 0.423 77 V N 7.062 126.981 119.914 0.007 0.000 2.334 77 V HA 0.472 4.592 4.120 0.000 0.000 0.281 77 V C -0.320 175.754 176.094 -0.033 0.000 1.016 77 V CA -0.486 61.814 62.300 0.000 0.000 0.832 77 V CB 1.815 33.669 31.823 0.052 0.000 0.999 77 V HN 0.513 nan 8.190 nan 0.000 0.439 78 I N 4.640 125.165 120.570 -0.075 0.000 2.498 78 I HA 0.566 4.736 4.170 0.000 0.000 0.290 78 I C -0.782 175.230 176.117 -0.176 0.000 1.032 78 I CA -0.462 60.786 61.300 -0.087 0.000 1.073 78 I CB 1.919 39.891 38.000 -0.047 0.000 1.251 78 I HN 0.605 nan 8.210 nan 0.000 0.426 79 N N 8.957 127.564 118.700 -0.154 0.000 2.626 79 N HA 0.455 5.195 4.740 0.000 0.000 0.242 79 N C -2.378 173.072 175.510 -0.100 0.000 1.005 79 N CA -2.432 50.486 53.050 -0.220 0.000 0.905 79 N CB 1.666 40.062 38.487 -0.152 0.000 1.128 79 N HN 0.287 nan 8.380 nan 0.000 0.512 80 P HA 0.140 nan 4.420 nan 0.000 0.236 80 P C 0.481 177.780 177.300 -0.002 0.000 1.177 80 P CA 0.561 63.663 63.100 0.002 0.000 0.773 80 P CB 0.207 31.923 31.700 0.027 0.000 0.878 81 A N 0.762 123.584 122.820 0.005 0.000 5.584 81 A HA -0.295 4.025 4.320 0.000 0.000 0.303 81 A C 2.010 179.566 177.584 -0.046 0.000 1.923 81 A CA 1.736 53.789 52.037 0.027 0.000 0.717 81 A CB -2.133 16.852 19.000 -0.024 0.000 1.281 81 A HN 0.286 nan 8.150 nan 0.000 0.379 82 A N -2.966 119.792 122.820 -0.104 0.000 2.024 82 A HA 0.048 4.368 4.320 0.000 0.000 0.220 82 A C 1.729 179.270 177.584 -0.072 0.000 1.164 82 A CA 2.595 54.602 52.037 -0.049 0.000 0.643 82 A CB -0.759 18.173 19.000 -0.113 0.000 0.806 82 A HN 1.211 nan 8.150 nan 0.000 0.451 83 Y N 0.786 121.074 120.300 -0.020 0.000 2.574 83 Y HA -0.074 4.476 4.550 -0.000 0.000 0.294 83 Y C 2.716 178.585 175.900 -0.052 0.000 1.142 83 Y CA 0.399 58.486 58.100 -0.022 0.000 1.314 83 Y CB -0.922 37.522 38.460 -0.026 0.000 0.991 83 Y HN 0.286 nan 8.280 nan 0.000 0.555 84 S N -0.906 114.747 115.700 -0.079 0.000 2.382 84 S HA -0.172 4.298 4.470 0.000 0.000 0.228 84 S C 1.486 176.006 174.600 -0.133 0.000 1.027 84 S CA 1.432 59.537 58.200 -0.159 0.000 0.991 84 S CB -0.298 62.695 63.200 -0.345 0.000 0.823 84 S HN 0.592 nan 8.310 nan 0.000 0.469 85 H N 0.575 119.777 119.070 0.220 0.000 2.535 85 H HA 0.148 4.704 4.556 -0.000 0.000 0.273 85 H C 2.173 177.730 175.328 0.382 0.000 0.983 85 H CA 1.592 57.777 56.048 0.229 0.000 1.238 85 H CB -0.306 29.597 29.762 0.235 0.000 1.412 85 H HN 0.616 nan 8.280 nan 0.000 0.562 86 T N -3.755 111.062 114.554 0.437 0.000 2.958 86 T HA 0.131 4.481 4.350 0.000 0.000 0.256 86 T C 0.913 175.734 174.700 0.202 0.000 0.983 86 T CA -0.202 62.127 62.100 0.382 0.000 0.924 86 T CB 0.058 69.090 68.868 0.273 0.000 1.136 86 T HN 0.032 nan 8.240 nan 0.000 0.506 87 S N 1.474 117.268 115.700 0.158 0.000 2.415 87 S HA 0.456 4.926 4.470 0.000 0.000 0.313 87 S C 1.123 175.575 174.600 -0.246 0.000 1.067 87 S CA -0.616 57.536 58.200 -0.080 0.000 1.099 87 S CB 0.488 63.635 63.200 -0.089 0.000 0.991 87 S HN 0.250 nan 8.310 nan 0.000 0.491 88 V N 5.423 125.063 119.914 -0.457 0.000 2.667 88 V HA -0.078 4.042 4.120 0.000 0.000 0.252 88 V C 2.631 178.596 176.094 -0.215 0.000 1.065 88 V CA 1.868 63.887 62.300 -0.468 0.000 1.083 88 V CB -1.118 30.424 31.823 -0.470 0.000 0.692 88 V HN 0.888 nan 8.190 nan 0.000 0.468 89 A N 0.297 123.006 122.820 -0.185 0.000 1.908 89 A HA -0.185 4.135 4.320 0.000 0.000 0.218 89 A C 2.191 179.711 177.584 -0.106 0.000 1.181 89 A CA 1.926 53.882 52.037 -0.135 0.000 0.627 89 A CB -0.488 18.416 19.000 -0.160 0.000 0.818 89 A HN 0.498 nan 8.150 nan 0.000 0.445 90 I N -0.839 119.664 120.570 -0.113 0.000 2.252 90 I HA -0.191 3.979 4.170 0.000 0.000 0.245 90 I C 2.419 178.523 176.117 -0.021 0.000 1.102 90 I CA 1.062 62.321 61.300 -0.068 0.000 1.385 90 I CB -0.220 37.749 38.000 -0.052 0.000 1.064 90 I HN 0.440 nan 8.210 nan 0.000 0.414 91 L N 0.906 122.119 121.223 -0.017 0.000 2.017 91 L HA -0.244 4.096 4.340 0.000 0.000 0.208 91 L C 1.888 178.769 176.870 0.017 0.000 1.073 91 L CA 2.089 56.942 54.840 0.021 0.000 0.745 91 L CB -0.856 41.228 42.059 0.042 0.000 0.894 91 L HN 0.139 nan 8.230 nan 0.000 0.432 92 D N 0.006 120.403 120.400 -0.005 0.000 2.144 92 D HA -0.137 4.503 4.640 0.000 0.000 0.199 92 D C 2.214 178.539 176.300 0.041 0.000 0.984 92 D CA 1.489 55.495 54.000 0.009 0.000 0.834 92 D CB -0.207 40.587 40.800 -0.011 0.000 0.955 92 D HN 0.544 nan 8.370 nan 0.000 0.465 93 A N 0.330 123.182 122.820 0.054 0.000 1.933 93 A HA -0.106 4.214 4.320 0.000 0.000 0.218 93 A C 2.307 179.952 177.584 0.102 0.000 1.175 93 A CA 0.859 52.973 52.037 0.128 0.000 0.628 93 A CB -0.667 18.371 19.000 0.063 0.000 0.814 93 A HN 0.236 nan 8.150 nan 0.000 0.444 94 L N -0.402 120.855 121.223 0.057 0.000 2.217 94 L HA -0.106 4.234 4.340 0.000 0.000 0.211 94 L C 1.897 178.793 176.870 0.042 0.000 1.107 94 L CA 0.637 55.506 54.840 0.048 0.000 0.783 94 L CB -0.471 41.610 42.059 0.037 0.000 0.919 94 L HN 0.320 nan 8.230 nan 0.000 0.442 95 N N -0.414 118.309 118.700 0.038 0.000 2.396 95 N HA -0.119 4.621 4.740 0.000 0.000 0.180 95 N C 1.953 177.476 175.510 0.021 0.000 1.028 95 N CA 1.643 54.711 53.050 0.030 0.000 0.893 95 N CB -0.231 38.272 38.487 0.028 0.000 0.967 95 N HN 0.409 nan 8.380 nan 0.000 0.440 96 T N -3.203 111.364 114.554 0.021 0.000 2.915 96 T HA -0.046 4.304 4.350 0.000 0.000 0.269 96 T C 1.254 175.952 174.700 -0.003 0.000 1.071 96 T CA 0.373 62.470 62.100 -0.005 0.000 1.132 96 T CB -0.432 68.410 68.868 -0.042 0.000 0.878 96 T HN 0.130 nan 8.240 nan 0.000 0.479 97 C N 2.391 121.699 119.300 0.014 0.000 2.409 97 C HA 0.404 4.864 4.460 0.000 0.000 0.297 97 C C 1.340 176.341 174.990 0.019 0.000 1.083 97 C CA -1.109 57.919 59.018 0.016 0.000 1.515 97 C CB -0.553 27.203 27.740 0.026 0.000 1.869 97 C HN 0.385 nan 8.230 nan 0.000 0.413 98 D N 2.435 122.844 120.400 0.015 0.000 2.133 98 D HA -0.101 4.539 4.640 0.000 0.000 0.195 98 D C 2.057 178.368 176.300 0.017 0.000 0.997 98 D CA 2.005 56.015 54.000 0.016 0.000 0.840 98 D CB 0.036 40.843 40.800 0.012 0.000 0.947 98 D HN 0.829 nan 8.370 nan 0.000 0.452 99 G N 0.273 109.083 108.800 0.017 0.000 2.464 99 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 99 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 99 G C 0.743 175.655 174.900 0.021 0.000 1.138 99 G CA -0.254 44.856 45.100 0.017 0.000 0.793 99 G HN 0.189 nan 8.290 nan 0.000 0.539 100 L N 2.535 123.773 121.223 0.025 0.000 2.534 100 L HA 0.292 4.632 4.340 0.000 0.000 0.271 100 L C -2.014 174.872 176.870 0.026 0.000 1.178 100 L CA -1.864 52.993 54.840 0.030 0.000 0.907 100 L CB 0.482 42.563 42.059 0.036 0.000 1.164 100 L HN -0.093 nan 8.230 nan 0.000 0.482 101 P HA 0.168 nan 4.420 nan 0.000 0.268 101 P C -1.276 176.036 177.300 0.020 0.000 1.204 101 P CA -0.030 63.082 63.100 0.020 0.000 0.768 101 P CB 0.856 32.566 31.700 0.017 0.000 0.842 102 V N 4.338 124.262 119.914 0.017 0.000 2.686 102 V HA 0.401 4.521 4.120 0.000 0.000 0.306 102 V C -0.317 175.781 176.094 0.008 0.000 1.065 102 V CA -0.619 61.689 62.300 0.013 0.000 0.894 102 V CB 2.583 34.416 31.823 0.015 0.000 1.004 102 V HN 0.193 nan 8.190 nan 0.000 0.424 103 V N 3.655 123.568 119.914 -0.001 0.000 2.525 103 V HA 0.438 4.558 4.120 0.000 0.000 0.299 103 V C -0.246 175.821 176.094 -0.044 0.000 1.034 103 V CA -0.592 61.703 62.300 -0.008 0.000 0.863 103 V CB 1.913 33.738 31.823 0.005 0.000 0.999 103 V HN 0.966 nan 8.190 nan 0.000 0.423 104 E N 3.819 123.989 120.200 -0.049 0.000 2.227 104 E HA 0.650 5.000 4.350 0.000 0.000 0.282 104 E C -1.604 174.889 176.600 -0.179 0.000 1.015 104 E CA -0.370 55.964 56.400 -0.110 0.000 0.823 104 E CB 1.837 31.510 29.700 -0.046 0.000 1.081 104 E HN 0.465 nan 8.360 nan 0.000 0.396 105 V N 5.286 124.983 119.914 -0.361 0.000 2.577 105 V HA 0.283 4.403 4.120 0.000 0.000 0.303 105 V C -0.844 174.875 176.094 -0.624 0.000 1.042 105 V CA -0.823 61.226 62.300 -0.419 0.000 0.872 105 V CB 1.788 33.266 31.823 -0.575 0.000 0.998 105 V HN 0.713 nan 8.190 nan 0.000 0.423 106 H N 4.645 123.654 119.070 -0.102 0.000 2.489 106 H HA 0.501 5.057 4.556 0.000 0.000 0.343 106 H C 0.718 176.031 175.328 -0.025 0.000 1.086 106 H CA -0.462 55.563 56.048 -0.039 0.000 1.198 106 H CB 2.621 32.370 29.762 -0.021 0.000 1.490 106 H HN 0.520 nan 8.280 nan 0.000 0.504 107 I N 1.203 121.857 120.570 0.140 0.000 2.286 107 I HA -0.165 4.005 4.170 0.000 0.000 0.245 107 I C 1.310 177.413 176.117 -0.025 0.000 1.104 107 I CA 0.789 62.154 61.300 0.107 0.000 1.397 107 I CB 0.113 38.277 38.000 0.272 0.000 1.072 107 I HN 0.388 nan 8.210 nan 0.000 0.417 108 S N 0.804 116.440 115.700 -0.107 0.000 2.652 108 S HA 0.174 4.644 4.470 0.000 0.000 0.270 108 S C 0.118 174.667 174.600 -0.085 0.000 1.243 108 S CA -0.742 57.332 58.200 -0.210 0.000 0.999 108 S CB 1.242 64.219 63.200 -0.372 0.000 0.973 108 S HN 0.187 nan 8.310 nan 0.000 0.544 109 N N 1.471 120.114 118.700 -0.096 0.000 2.482 109 N HA 0.128 4.868 4.740 0.000 0.000 0.242 109 N C 1.132 176.551 175.510 -0.152 0.000 1.100 109 N CA -0.753 52.259 53.050 -0.063 0.000 0.946 109 N CB -0.288 38.190 38.487 -0.014 0.000 1.227 109 N HN 0.779 nan 8.380 nan 0.000 0.508 110 I N 0.459 120.854 120.570 -0.292 0.000 2.454 110 I HA -0.169 4.001 4.170 0.000 0.000 0.254 110 I C 0.923 176.788 176.117 -0.420 0.000 1.156 110 I CA 1.083 62.147 61.300 -0.394 0.000 1.433 110 I CB -0.324 37.358 38.000 -0.530 0.000 1.082 110 I HN 0.356 nan 8.210 nan 0.000 0.432 111 H N 1.535 120.498 119.070 -0.179 0.000 2.559 111 H HA 0.054 4.610 4.556 -0.000 0.000 0.273 111 H C 1.230 176.390 175.328 -0.279 0.000 1.000 111 H CA 0.780 56.600 56.048 -0.381 0.000 1.195 111 H CB -0.102 29.473 29.762 -0.312 0.000 1.368 111 H HN 0.672 nan 8.280 nan 0.000 0.592 112 Q N 0.294 120.055 119.800 -0.065 0.000 2.282 112 Q HA 0.149 4.489 4.340 0.000 0.000 0.206 112 Q C 0.733 176.727 176.000 -0.011 0.000 0.878 112 Q CA -0.068 55.718 55.803 -0.028 0.000 0.944 112 Q CB 1.064 29.780 28.738 -0.037 0.000 1.100 112 Q HN 0.356 nan 8.270 nan 0.000 0.509 113 R N 0.669 121.160 120.500 -0.015 0.000 2.748 113 R HA 0.273 4.613 4.340 0.000 0.000 0.220 113 R C -0.255 175.952 176.300 -0.155 0.000 1.404 113 R CA -0.781 55.261 56.100 -0.097 0.000 1.039 113 R CB 0.395 30.591 30.300 -0.174 0.000 1.904 113 R HN 0.004 nan 8.270 nan 0.000 0.529 114 E N 1.311 121.270 120.200 -0.402 0.000 2.415 114 E HA -0.014 4.336 4.350 0.000 0.000 0.262 114 E C -1.945 174.131 176.600 -0.873 0.000 1.038 114 E CA -0.896 55.166 56.400 -0.564 0.000 0.921 114 E CB 0.118 29.386 29.700 -0.720 0.000 0.950 114 E HN 0.244 nan 8.360 nan 0.000 0.438 115 P HA -0.204 nan 4.420 nan 0.000 0.216 115 P C 0.762 177.651 177.300 -0.684 0.000 1.150 115 P CA 1.173 63.664 63.100 -1.014 0.000 0.843 115 P CB -0.039 31.420 31.700 -0.401 0.000 0.787 116 F N -0.894 118.841 119.950 -0.360 0.000 2.408 116 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 116 F C 1.582 177.154 175.800 -0.380 0.000 1.090 116 F CA 0.762 58.610 58.000 -0.253 0.000 1.427 116 F CB -1.215 37.689 39.000 -0.161 0.000 1.070 116 F HN -0.207 nan 8.300 nan 0.000 0.549 117 R N -0.302 119.682 120.500 -0.860 0.000 2.317 117 R HA 0.094 4.434 4.340 0.000 0.000 0.208 117 R C 1.370 177.396 176.300 -0.456 0.000 0.914 117 R CA 0.447 55.959 56.100 -0.981 0.000 1.060 117 R CB -0.644 29.151 30.300 -0.841 0.000 1.015 117 R HN 0.550 nan 8.270 nan 0.000 0.498 118 H N -0.869 118.014 119.070 -0.312 0.000 2.428 118 H HA -0.034 4.522 4.556 -0.000 0.000 0.296 118 H C 0.717 176.036 175.328 -0.015 0.000 1.062 118 H CA 0.373 56.329 56.048 -0.153 0.000 1.350 118 H CB 0.219 29.962 29.762 -0.031 0.000 1.403 118 H HN 0.147 nan 8.280 nan 0.000 0.533 119 H N 0.688 119.797 119.070 0.065 0.000 2.473 119 H HA 0.273 4.829 4.556 0.000 0.000 0.327 119 H C -0.892 174.513 175.328 0.128 0.000 1.105 119 H CA -0.271 55.808 56.048 0.052 0.000 1.280 119 H CB 1.679 31.416 29.762 -0.042 0.000 1.450 119 H HN 0.055 nan 8.280 nan 0.000 0.492 120 S N 4.361 119.657 115.700 -0.674 0.000 2.605 120 S HA 0.176 4.646 4.470 0.000 0.000 0.308 120 S C 0.079 174.269 174.600 -0.684 0.000 1.113 120 S CA -0.673 57.237 58.200 -0.482 0.000 1.049 120 S CB 0.496 63.627 63.200 -0.116 0.000 1.001 120 S HN 0.596 nan 8.310 nan 0.000 0.480 121 Y N 3.301 123.386 120.300 -0.359 0.000 2.274 121 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 121 Y C 2.356 178.233 175.900 -0.038 0.000 1.145 121 Y CA 1.297 59.344 58.100 -0.089 0.000 1.203 121 Y CB -0.406 38.087 38.460 0.054 0.000 0.984 121 Y HN 0.588 nan 8.280 nan 0.000 0.533 122 V N -1.140 118.836 119.914 0.104 0.000 2.626 122 V HA -0.244 3.876 4.120 0.000 0.000 0.252 122 V C 2.043 178.171 176.094 0.058 0.000 1.067 122 V CA 1.924 64.270 62.300 0.077 0.000 1.081 122 V CB -0.738 31.119 31.823 0.056 0.000 0.686 122 V HN 0.362 nan 8.190 nan 0.000 0.468 123 S N 0.795 116.519 115.700 0.040 0.000 2.442 123 S HA -0.255 4.215 4.470 0.000 0.000 0.236 123 S C 1.893 176.524 174.600 0.051 0.000 1.007 123 S CA 1.555 59.782 58.200 0.045 0.000 0.965 123 S CB -0.340 62.885 63.200 0.041 0.000 0.773 123 S HN 0.895 nan 8.310 nan 0.000 0.504 124 Q N 0.873 120.714 119.800 0.067 0.000 2.378 124 Q HA 0.088 4.428 4.340 0.000 0.000 0.205 124 Q C 1.923 177.961 176.000 0.064 0.000 0.954 124 Q CA 0.859 56.708 55.803 0.076 0.000 0.901 124 Q CB -0.159 28.643 28.738 0.106 0.000 0.981 124 Q HN 0.361 nan 8.270 nan 0.000 0.483 125 R N 1.377 121.914 120.500 0.061 0.000 2.225 125 R HA 0.293 4.633 4.340 0.000 0.000 0.194 125 R C 0.234 176.556 176.300 0.038 0.000 0.957 125 R CA 0.758 56.887 56.100 0.048 0.000 1.042 125 R CB -0.203 30.127 30.300 0.049 0.000 1.004 125 R HN 0.190 nan 8.270 nan 0.000 0.509 126 A N 1.486 124.328 122.820 0.037 0.000 2.540 126 A HA 0.037 4.357 4.320 0.000 0.000 0.239 126 A C 0.209 177.808 177.584 0.026 0.000 1.061 126 A CA 0.330 52.384 52.037 0.028 0.000 0.758 126 A CB 0.117 19.132 19.000 0.026 0.000 0.991 126 A HN 0.506 nan 8.150 nan 0.000 0.502 127 D N 1.840 122.252 120.400 0.020 0.000 2.117 127 D HA 0.008 4.648 4.640 0.000 0.000 0.198 127 D C 0.994 177.305 176.300 0.017 0.000 0.982 127 D CA 1.955 55.965 54.000 0.017 0.000 0.828 127 D CB 0.128 40.937 40.800 0.014 0.000 0.967 127 D HN 0.684 nan 8.370 nan 0.000 0.464 128 G N -0.439 108.372 108.800 0.018 0.000 2.619 128 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 128 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 128 G C -1.427 173.489 174.900 0.028 0.000 1.334 128 G CA -0.384 44.728 45.100 0.021 0.000 0.934 128 G HN -0.038 nan 8.290 nan 0.000 0.476 129 V N 0.732 120.671 119.914 0.042 0.000 2.525 129 V HA 0.508 4.628 4.120 0.000 0.000 0.299 129 V C -0.557 175.588 176.094 0.085 0.000 1.034 129 V CA -0.699 61.641 62.300 0.067 0.000 0.863 129 V CB 1.631 33.511 31.823 0.095 0.000 0.999 129 V HN 0.596 nan 8.190 nan 0.000 0.423 130 V N 3.986 123.951 119.914 0.086 0.000 2.409 130 V HA 0.889 5.009 4.120 0.000 0.000 0.291 130 V C 0.224 176.395 176.094 0.128 0.000 1.020 130 V CA -0.280 62.087 62.300 0.113 0.000 0.848 130 V CB 1.631 33.533 31.823 0.132 0.000 0.990 130 V HN 1.024 nan 8.190 nan 0.000 0.430 131 A N 3.243 126.156 122.820 0.155 0.000 2.414 131 A HA 0.792 5.112 4.320 0.000 0.000 0.306 131 A C 0.786 178.438 177.584 0.113 0.000 1.054 131 A CA -0.040 52.096 52.037 0.165 0.000 0.724 131 A CB 1.568 20.677 19.000 0.182 0.000 1.267 131 A HN 2.004 nan 8.150 nan 0.000 0.418 132 G N -0.147 108.698 108.800 0.075 0.000 2.160 132 G HA2 -0.246 3.714 3.960 0.000 0.000 0.251 132 G HA3 -0.246 3.714 3.960 0.000 0.000 0.251 132 G C 0.551 175.481 174.900 0.050 0.000 1.008 132 G CA 0.498 45.620 45.100 0.038 0.000 0.724 132 G HN 1.266 nan 8.290 nan 0.000 0.514 133 C N 0.724 120.063 119.300 0.065 0.000 2.778 133 C HA 0.642 5.102 4.460 0.000 0.000 0.294 133 C C 1.980 176.976 174.990 0.011 0.000 1.331 133 C CA 0.168 59.230 59.018 0.073 0.000 1.741 133 C CB -1.205 26.633 27.740 0.163 0.000 2.106 133 C HN 1.932 nan 8.230 nan 0.000 0.603 134 G N 1.563 110.375 108.800 0.020 0.000 2.601 134 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 134 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 134 G C 0.826 175.771 174.900 0.075 0.000 1.289 134 G CA 0.611 45.732 45.100 0.035 0.000 0.920 134 G HN 1.028 nan 8.290 nan 0.000 0.571 135 V N -1.872 118.105 119.914 0.105 0.000 2.913 135 V HA -0.003 4.117 4.120 0.000 0.000 0.260 135 V C 2.451 178.605 176.094 0.100 0.000 1.098 135 V CA 2.862 65.275 62.300 0.188 0.000 1.121 135 V CB -0.487 31.399 31.823 0.104 0.000 0.714 135 V HN 0.870 nan 8.190 nan 0.000 0.487 136 Q N 1.306 121.063 119.800 -0.072 0.000 2.291 136 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 136 Q C 2.134 177.805 176.000 -0.549 0.000 0.976 136 Q CA 1.703 57.323 55.803 -0.305 0.000 0.875 136 Q CB -0.575 27.940 28.738 -0.370 0.000 0.927 136 Q HN 0.733 nan 8.270 nan 0.000 0.450 137 G N -0.397 108.225 108.800 -0.297 0.000 2.450 137 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 137 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 137 G C 0.741 175.566 174.900 -0.124 0.000 1.130 137 G CA 0.762 45.730 45.100 -0.220 0.000 0.760 137 G HN 0.415 nan 8.290 nan 0.000 0.557 138 Y N 0.460 120.707 120.300 -0.089 0.000 2.224 138 Y HA -0.091 4.460 4.550 0.000 0.000 0.289 138 Y C 3.003 178.898 175.900 -0.007 0.000 1.146 138 Y CA 0.900 58.995 58.100 -0.009 0.000 1.182 138 Y CB -0.418 38.068 38.460 0.043 0.000 0.983 138 Y HN 0.057 nan 8.280 nan 0.000 0.524 139 V N -0.721 119.240 119.914 0.080 0.000 2.295 139 V HA -0.300 3.820 4.120 0.000 0.000 0.246 139 V C 2.035 178.222 176.094 0.154 0.000 1.049 139 V CA 1.633 63.968 62.300 0.059 0.000 1.024 139 V CB -0.848 30.956 31.823 -0.033 0.000 0.648 139 V HN 0.244 nan 8.190 nan 0.000 0.447 140 F N 1.707 121.704 119.950 0.078 0.000 2.161 140 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 140 F C 2.453 178.270 175.800 0.028 0.000 1.089 140 F CA 1.125 59.152 58.000 0.046 0.000 1.282 140 F CB -1.775 37.244 39.000 0.030 0.000 1.010 140 F HN 0.209 nan 8.300 nan 0.000 0.485 141 G N -0.036 108.883 108.800 0.198 0.000 2.418 141 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 141 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 141 G C 1.913 176.867 174.900 0.091 0.000 1.158 141 G CA 1.174 46.335 45.100 0.102 0.000 0.771 141 G HN 0.276 nan 8.290 nan 0.000 0.545 142 V N 0.868 120.851 119.914 0.114 0.000 2.343 142 V HA -0.137 3.983 4.120 0.000 0.000 0.247 142 V C 2.805 178.915 176.094 0.026 0.000 1.051 142 V CA 1.970 64.321 62.300 0.085 0.000 1.036 142 V CB -0.323 31.571 31.823 0.119 0.000 0.654 142 V HN 0.352 nan 8.190 nan 0.000 0.451 143 E N 0.228 120.466 120.200 0.063 0.000 2.110 143 E HA -0.257 4.093 4.350 0.000 0.000 0.193 143 E C 2.342 178.914 176.600 -0.046 0.000 0.988 143 E CA 1.324 57.721 56.400 -0.005 0.000 0.804 143 E CB -0.297 29.479 29.700 0.128 0.000 0.745 143 E HN 0.435 nan 8.360 nan 0.000 0.458 144 R N 1.116 121.626 120.500 0.016 0.000 2.092 144 R HA -0.067 4.273 4.340 0.000 0.000 0.231 144 R C 2.171 178.458 176.300 -0.022 0.000 1.119 144 R CA 0.801 56.900 56.100 -0.002 0.000 0.970 144 R CB -0.476 29.836 30.300 0.021 0.000 0.864 144 R HN 0.060 nan 8.270 nan 0.000 0.440 145 I N 0.974 121.535 120.570 -0.016 0.000 2.226 145 I HA -0.159 4.011 4.170 0.000 0.000 0.245 145 I C 2.197 178.284 176.117 -0.050 0.000 1.100 145 I CA 1.597 62.887 61.300 -0.016 0.000 1.374 145 I CB -1.540 36.464 38.000 0.007 0.000 1.057 145 I HN 0.314 nan 8.210 nan 0.000 0.413 146 A N 0.710 123.458 122.820 -0.120 0.000 1.940 146 A HA -0.143 4.177 4.320 0.000 0.000 0.219 146 A C 2.506 180.006 177.584 -0.141 0.000 1.176 146 A CA 2.085 53.998 52.037 -0.207 0.000 0.631 146 A CB -0.694 17.962 19.000 -0.574 0.000 0.814 146 A HN 0.429 nan 8.150 nan 0.000 0.446 147 A N -0.769 121.988 122.820 -0.104 0.000 1.970 147 A HA 0.184 4.504 4.320 0.000 0.000 0.216 147 A C 2.113 179.683 177.584 -0.025 0.000 1.170 147 A CA 1.090 53.098 52.037 -0.048 0.000 0.645 147 A CB -0.398 18.582 19.000 -0.033 0.000 0.816 147 A HN 0.450 nan 8.150 nan 0.000 0.447 148 L N -0.857 120.353 121.223 -0.022 0.000 2.072 148 L HA -0.089 4.251 4.340 0.000 0.000 0.205 148 L C 2.838 179.706 176.870 -0.003 0.000 1.079 148 L CA 1.019 55.854 54.840 -0.008 0.000 0.752 148 L CB -0.397 41.660 42.059 -0.003 0.000 0.906 148 L HN 0.383 nan 8.230 nan 0.000 0.436 149 A N -0.245 122.571 122.820 -0.007 0.000 2.239 149 A HA 0.053 4.373 4.320 0.000 0.000 0.209 149 A C 1.859 179.445 177.584 0.003 0.000 1.171 149 A CA 1.159 53.197 52.037 0.002 0.000 0.768 149 A CB -0.656 18.346 19.000 0.005 0.000 0.790 149 A HN 0.441 nan 8.150 nan 0.000 0.478 150 G N -1.857 106.943 108.800 -0.000 0.000 3.453 150 G HA2 0.531 4.491 3.960 0.000 0.000 0.263 150 G HA3 0.531 4.491 3.960 0.000 0.000 0.263 150 G C 0.246 175.151 174.900 0.009 0.000 1.060 150 G CA 0.789 45.894 45.100 0.007 0.000 0.793 150 G HN 0.748 nan 8.290 nan 0.000 0.532 151 A N 0.000 122.824 122.820 0.006 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.041 52.037 0.007 0.000 0.836 151 A CB 0.000 19.003 19.000 0.005 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486