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 1kk4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI 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 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 G N 3.398 112.248 108.800 0.084 0.000 2.707 2 G HA2 0.016 3.976 3.960 0.001 0.000 0.686 2 G HA3 0.016 3.976 3.960 0.001 0.000 0.686 2 G C -3.205 171.805 174.900 0.184 0.000 1.315 2 G CA -0.638 44.535 45.100 0.121 0.000 0.832 2 G HN 0.622 nan 8.290 nan 0.000 0.573 3 P HA 0.379 nan 4.420 nan 0.000 0.279 3 P C -0.501 177.005 177.300 0.343 0.000 1.276 3 P CA -0.840 62.441 63.100 0.302 0.000 0.801 3 P CB 0.689 32.610 31.700 0.368 0.000 1.127 4 N N 1.555 120.411 118.700 0.260 0.000 2.401 4 N HA 0.072 4.812 4.740 0.001 0.000 0.255 4 N C -1.411 174.167 175.510 0.113 0.000 1.110 4 N CA -2.076 51.072 53.050 0.163 0.000 0.949 4 N CB 0.409 38.965 38.487 0.115 0.000 1.110 4 N HN 0.169 nan 8.380 nan 0.000 0.490 5 P HA -0.162 nan 4.420 nan 0.000 0.218 5 P C 1.176 178.274 177.300 -0.337 0.000 1.146 5 P CA 0.970 63.638 63.100 -0.720 0.000 0.813 5 P CB 0.300 31.338 31.700 -1.104 0.000 0.778 6 M N -0.894 118.628 119.600 -0.130 0.000 2.619 6 M HA 0.048 4.528 4.480 0.001 0.000 0.251 6 M C 0.949 177.274 176.300 0.041 0.000 1.106 6 M CA 0.241 55.510 55.300 -0.051 0.000 1.086 6 M CB -1.181 31.400 32.600 -0.032 0.000 1.465 6 M HN -0.117 nan 8.290 nan 0.000 0.506 7 K N 0.416 120.900 120.400 0.140 0.000 2.276 7 K HA 0.170 4.490 4.320 0.001 0.000 0.285 7 K C 1.081 177.773 176.600 0.153 0.000 1.062 7 K CA -0.184 56.194 56.287 0.152 0.000 0.918 7 K CB 1.052 33.651 32.500 0.164 0.000 1.055 7 K HN 0.128 nan 8.250 nan 0.000 0.477 8 M N 2.426 122.028 119.600 0.005 0.000 2.115 8 M HA -0.203 4.278 4.480 0.001 0.000 0.258 8 M C 0.027 176.071 176.300 -0.426 0.000 1.071 8 M CA 1.876 57.043 55.300 -0.221 0.000 1.100 8 M CB -0.121 32.270 32.600 -0.348 0.000 1.292 8 M HN 0.496 nan 8.290 nan 0.000 0.415 9 Y N -0.122 120.162 120.300 -0.027 0.000 2.717 9 Y HA 0.212 4.763 4.550 0.001 0.000 0.329 9 Y C -1.544 174.268 175.900 -0.146 0.000 1.017 9 Y CA -2.217 55.821 58.100 -0.104 0.000 1.275 9 Y CB -0.146 38.282 38.460 -0.054 0.000 1.109 9 Y HN 0.166 nan 8.280 nan 0.000 0.511 10 P HA -0.152 nan 4.420 nan 0.000 0.217 10 P C 0.173 177.421 177.300 -0.086 0.000 1.150 10 P CA 1.301 64.279 63.100 -0.202 0.000 0.832 10 P CB 0.692 32.036 31.700 -0.594 0.000 0.787 11 I N 1.211 121.721 120.570 -0.099 0.000 2.337 11 I HA 0.120 4.290 4.170 0.001 0.000 0.291 11 I C 0.975 177.079 176.117 -0.021 0.000 1.046 11 I CA -0.654 60.613 61.300 -0.055 0.000 1.324 11 I CB 0.395 38.350 38.000 -0.075 0.000 1.409 11 I HN -0.143 nan 8.210 nan 0.000 0.494 12 E N 4.601 124.794 120.200 -0.012 0.000 2.481 12 E HA -0.017 4.334 4.350 0.001 0.000 0.263 12 E C 1.228 177.811 176.600 -0.028 0.000 0.992 12 E CA 1.089 57.482 56.400 -0.011 0.000 0.938 12 E CB 0.607 30.304 29.700 -0.005 0.000 0.933 12 E HN 0.978 nan 8.360 nan 0.000 0.453 13 G N 3.591 112.366 108.800 -0.041 0.000 2.228 13 G HA2 -0.320 3.641 3.960 0.001 0.000 0.270 13 G HA3 -0.320 3.641 3.960 0.001 0.000 0.270 13 G C 0.367 175.226 174.900 -0.069 0.000 0.976 13 G CA 0.585 45.652 45.100 -0.055 0.000 0.636 13 G HN 0.580 nan 8.290 nan 0.000 0.542 14 N N 0.286 118.948 118.700 -0.063 0.000 2.437 14 N HA 0.551 5.292 4.740 0.001 0.000 0.259 14 N C 0.733 176.195 175.510 -0.080 0.000 0.983 14 N CA 0.654 53.668 53.050 -0.060 0.000 0.937 14 N CB 1.209 39.672 38.487 -0.041 0.000 1.122 14 N HN 0.523 nan 8.380 nan 0.000 0.499 15 K N 1.495 121.819 120.400 -0.127 0.000 2.399 15 K HA 0.065 4.385 4.320 0.001 0.000 0.204 15 K C 1.477 178.077 176.600 0.000 0.000 1.023 15 K CA 0.440 56.587 56.287 -0.234 0.000 1.127 15 K CB -0.155 32.119 32.500 -0.376 0.000 0.856 15 K HN 0.664 nan 8.250 nan 0.000 0.514 16 S N -0.560 115.155 115.700 0.025 0.000 2.398 16 S HA 0.077 4.547 4.470 0.001 0.000 0.220 16 S C 0.871 175.500 174.600 0.048 0.000 1.046 16 S CA 0.703 58.917 58.200 0.024 0.000 0.953 16 S CB -0.016 63.172 63.200 -0.019 0.000 0.856 16 S HN 0.194 nan 8.310 nan 0.000 0.506 17 V N 4.553 124.496 119.914 0.049 0.000 2.439 17 V HA 0.357 4.477 4.120 0.001 0.000 0.271 17 V C -0.023 176.100 176.094 0.050 0.000 1.040 17 V CA -0.193 62.134 62.300 0.045 0.000 1.002 17 V CB 0.229 32.029 31.823 -0.039 0.000 1.000 17 V HN 0.710 nan 8.190 nan 0.000 0.477 18 Q N 5.010 124.834 119.800 0.040 0.000 2.389 18 Q HA 0.528 4.869 4.340 0.001 0.000 0.277 18 Q C -1.513 174.496 176.000 0.014 0.000 1.082 18 Q CA -0.828 54.916 55.803 -0.098 0.000 0.810 18 Q CB 2.120 30.770 28.738 -0.145 0.000 1.374 18 Q HN 0.500 nan 8.270 nan 0.000 0.422 19 F N 2.236 122.153 119.950 -0.055 0.000 2.424 19 F HA 0.260 4.787 4.527 0.001 0.000 0.356 19 F C 1.453 177.213 175.800 -0.067 0.000 1.110 19 F CA -0.770 57.208 58.000 -0.037 0.000 1.161 19 F CB 0.952 39.903 39.000 -0.082 0.000 1.115 19 F HN 0.576 nan 8.300 nan 0.000 0.507 20 I N 3.045 123.716 120.570 0.168 0.000 2.226 20 I HA -0.278 3.892 4.170 0.001 0.000 0.245 20 I C 2.577 178.709 176.117 0.026 0.000 1.100 20 I CA 1.122 62.461 61.300 0.066 0.000 1.374 20 I CB -0.297 37.692 38.000 -0.019 0.000 1.057 20 I HN 0.640 nan 8.210 nan 0.000 0.413 21 K N 1.203 121.581 120.400 -0.038 0.000 2.001 21 K HA -0.199 4.122 4.320 0.001 0.000 0.214 21 K C -0.514 176.062 176.600 -0.041 0.000 1.050 21 K CA 2.161 58.405 56.287 -0.072 0.000 0.934 21 K CB -1.198 31.205 32.500 -0.162 0.000 0.718 21 K HN 0.206 nan 8.250 nan 0.000 0.443 22 P HA -0.125 nan 4.420 nan 0.000 0.220 22 P C 1.520 178.814 177.300 -0.010 0.000 1.148 22 P CA 1.294 64.381 63.100 -0.022 0.000 0.803 22 P CB -0.052 31.640 31.700 -0.013 0.000 0.782 23 I N -0.688 119.882 120.570 0.000 0.000 2.277 23 I HA -0.111 4.059 4.170 0.001 0.000 0.243 23 I C 2.066 178.199 176.117 0.027 0.000 1.094 23 I CA 1.085 62.393 61.300 0.014 0.000 1.393 23 I CB -0.310 37.711 38.000 0.035 0.000 1.078 23 I HN -0.193 nan 8.210 nan 0.000 0.417 24 L N 0.175 121.420 121.223 0.036 0.000 2.629 24 L HA 0.071 4.412 4.340 0.001 0.000 0.230 24 L C 1.891 178.769 176.870 0.013 0.000 1.151 24 L CA 0.110 54.968 54.840 0.031 0.000 0.924 24 L CB -0.410 41.680 42.059 0.052 0.000 1.137 24 L HN 0.249 nan 8.230 nan 0.000 0.457 25 E N 1.828 122.030 120.200 0.003 0.000 2.023 25 E HA -0.201 4.150 4.350 0.001 0.000 0.196 25 E C 1.655 178.256 176.600 0.000 0.000 1.003 25 E CA 1.634 58.032 56.400 -0.004 0.000 0.809 25 E CB 0.100 29.794 29.700 -0.009 0.000 0.755 25 E HN 0.442 nan 8.360 nan 0.000 0.449 26 K N 1.439 121.840 120.400 0.002 0.000 2.652 26 K HA 0.158 4.479 4.320 0.001 0.000 0.239 26 K C -0.278 176.322 176.600 0.000 0.000 1.235 26 K CA 0.710 56.998 56.287 0.001 0.000 1.191 26 K CB -1.209 31.293 32.500 0.004 0.000 1.348 26 K HN 0.096 nan 8.250 nan 0.000 0.239 27 L N -0.558 120.665 121.223 0.001 0.000 2.556 27 L HA 0.378 4.719 4.340 0.001 0.000 0.257 27 L C -0.621 176.247 176.870 -0.002 0.000 0.955 27 L CA -0.935 53.906 54.840 0.001 0.000 0.850 27 L CB 2.575 44.646 42.059 0.019 0.000 1.398 27 L HN 0.564 nan 8.230 nan 0.000 0.412 28 E N 2.064 122.247 120.200 -0.028 0.000 2.231 28 E HA 0.275 4.625 4.350 0.001 0.000 0.277 28 E C -0.299 176.281 176.600 -0.035 0.000 0.999 28 E CA -0.330 56.045 56.400 -0.040 0.000 0.827 28 E CB 0.796 30.455 29.700 -0.067 0.000 1.101 28 E HN 0.639 nan 8.360 nan 0.000 0.393 29 N N 1.270 119.976 118.700 0.011 0.000 2.747 29 N HA -0.151 4.589 4.740 0.001 0.000 0.249 29 N C -1.483 174.135 175.510 0.180 0.000 1.107 29 N CA 0.696 53.792 53.050 0.076 0.000 0.707 29 N CB -1.102 37.417 38.487 0.055 0.000 1.054 29 N HN 0.173 nan 8.380 nan 0.000 0.555 30 V N 0.530 120.510 119.914 0.111 0.000 2.482 30 V HA 0.316 4.436 4.120 0.001 0.000 0.295 30 V C -0.071 176.040 176.094 0.029 0.000 1.026 30 V CA -0.525 61.825 62.300 0.084 0.000 0.856 30 V CB 2.268 34.147 31.823 0.094 0.000 1.001 30 V HN 0.063 nan 8.190 nan 0.000 0.424 31 E N 3.383 123.587 120.200 0.006 0.000 2.199 31 E HA 0.734 5.084 4.350 0.001 0.000 0.265 31 E C -1.460 175.120 176.600 -0.033 0.000 0.882 31 E CA -0.445 55.946 56.400 -0.015 0.000 0.759 31 E CB 2.482 32.171 29.700 -0.018 0.000 1.148 31 E HN 0.472 nan 8.360 nan 0.000 0.412 32 V N 1.787 121.673 119.914 -0.047 0.000 2.789 32 V HA 0.551 4.672 4.120 0.001 0.000 0.311 32 V C 0.595 176.622 176.094 -0.112 0.000 1.073 32 V CA -1.105 61.152 62.300 -0.072 0.000 0.921 32 V CB 1.930 33.720 31.823 -0.054 0.000 1.009 32 V HN 0.787 nan 8.190 nan 0.000 0.426 33 G N 1.595 110.309 108.800 -0.143 0.000 2.594 33 G HA2 0.314 4.274 3.960 0.001 0.000 0.243 33 G HA3 0.314 4.274 3.960 0.001 0.000 0.243 33 G C 0.701 175.438 174.900 -0.271 0.000 1.229 33 G CA -0.156 44.830 45.100 -0.191 0.000 0.843 33 G HN 0.772 nan 8.290 nan 0.000 0.578 34 E N 0.810 120.806 120.200 -0.340 0.000 2.012 34 E HA -0.190 4.161 4.350 0.001 0.000 0.197 34 E C 1.813 177.895 176.600 -0.863 0.000 1.007 34 E CA 1.688 57.753 56.400 -0.558 0.000 0.816 34 E CB -0.468 28.897 29.700 -0.558 0.000 0.762 34 E HN 0.706 nan 8.360 nan 0.000 0.451 35 Y N 1.654 121.513 120.300 -0.734 0.000 2.490 35 Y HA 0.120 4.670 4.550 0.001 0.000 0.281 35 Y C 0.829 176.531 175.900 -0.329 0.000 1.174 35 Y CA -0.071 57.574 58.100 -0.758 0.000 1.295 35 Y CB 0.140 38.149 38.460 -0.751 0.000 1.062 35 Y HN -0.204 nan 8.280 nan 0.000 0.522 36 S N 1.397 117.010 115.700 -0.146 0.000 2.558 36 S HA 0.057 4.527 4.470 0.001 0.000 0.293 36 S C -0.516 174.218 174.600 0.222 0.000 1.292 36 S CA -0.187 58.036 58.200 0.039 0.000 1.063 36 S CB -0.355 62.790 63.200 -0.092 0.000 0.831 36 S HN 0.445 nan 8.310 nan 0.000 0.499 37 Y N 0.169 120.547 120.300 0.129 0.000 2.634 37 Y HA 0.769 5.319 4.550 0.001 0.000 0.340 37 Y C -1.221 174.716 175.900 0.062 0.000 1.058 37 Y CA -1.755 56.449 58.100 0.174 0.000 1.081 37 Y CB 0.995 39.594 38.460 0.231 0.000 1.295 37 Y HN 0.533 nan 8.280 nan 0.000 0.487 38 Y N 1.748 121.933 120.300 -0.192 0.000 2.391 38 Y HA 0.439 4.989 4.550 0.001 0.000 0.341 38 Y C -1.484 174.387 175.900 -0.048 0.000 0.965 38 Y CA -2.011 55.882 58.100 -0.344 0.000 1.067 38 Y CB 1.781 40.005 38.460 -0.394 0.000 1.199 38 Y HN 0.821 nan 8.280 nan 0.000 0.450 39 D N 4.007 124.088 120.400 -0.531 0.000 2.467 39 D HA 0.151 4.791 4.640 0.001 0.000 0.220 39 D C -0.411 175.449 176.300 -0.733 0.000 1.103 39 D CA 0.228 54.013 54.000 -0.359 0.000 0.886 39 D CB 0.782 41.543 40.800 -0.065 0.000 1.025 39 D HN 0.523 nan 8.370 nan 0.000 0.514 40 S N 3.145 118.451 115.700 -0.655 0.000 2.573 40 S HA -0.100 4.370 4.470 0.001 0.000 0.297 40 S C 1.298 175.776 174.600 -0.203 0.000 1.280 40 S CA 0.135 58.059 58.200 -0.460 0.000 1.061 40 S CB 0.685 63.813 63.200 -0.119 0.000 0.812 40 S HN 0.574 nan 8.310 nan 0.000 0.500 41 K N 3.542 123.899 120.400 -0.071 0.000 2.099 41 K HA 0.176 4.497 4.320 0.001 0.000 0.203 41 K C 0.948 177.559 176.600 0.018 0.000 1.047 41 K CA 1.049 57.339 56.287 0.006 0.000 0.963 41 K CB 0.049 32.592 32.500 0.073 0.000 0.759 41 K HN 0.628 nan 8.250 nan 0.000 0.451 42 N N -1.273 117.451 118.700 0.040 0.000 2.160 42 N HA 0.151 4.891 4.740 0.001 0.000 0.226 42 N C -0.086 175.446 175.510 0.037 0.000 1.256 42 N CA 0.732 53.802 53.050 0.034 0.000 0.890 42 N CB 1.883 40.394 38.487 0.040 0.000 1.116 42 N HN 0.436 nan 8.380 nan 0.000 0.517 43 G N 1.638 110.465 108.800 0.046 0.000 2.184 43 G HA2 -0.238 3.722 3.960 0.001 0.000 0.206 43 G HA3 -0.238 3.722 3.960 0.001 0.000 0.206 43 G C 0.010 174.974 174.900 0.107 0.000 0.995 43 G CA -0.015 45.120 45.100 0.058 0.000 0.651 43 G HN 0.405 nan 8.290 nan 0.000 0.511 44 E N 1.862 122.141 120.200 0.130 0.000 2.404 44 E HA 0.416 4.767 4.350 0.001 0.000 0.261 44 E C 0.343 177.095 176.600 0.254 0.000 1.074 44 E CA 0.561 57.058 56.400 0.161 0.000 0.917 44 E CB 0.401 30.189 29.700 0.146 0.000 0.965 44 E HN 0.611 nan 8.360 nan 0.000 0.433 45 T N 0.449 115.133 114.554 0.216 0.000 2.889 45 T HA 0.186 4.537 4.350 0.001 0.000 0.291 45 T C 0.769 175.614 174.700 0.242 0.000 0.995 45 T CA -0.799 61.455 62.100 0.256 0.000 1.092 45 T CB 0.476 69.446 68.868 0.169 0.000 0.954 45 T HN 0.417 nan 8.240 nan 0.000 0.506 46 F N 2.642 122.658 119.950 0.111 0.000 2.184 46 F HA -0.223 4.304 4.527 0.001 0.000 0.301 46 F C 2.166 177.864 175.800 -0.170 0.000 1.076 46 F CA 2.138 60.016 58.000 -0.204 0.000 1.295 46 F CB -0.465 38.356 39.000 -0.298 0.000 1.026 46 F HN 0.834 nan 8.300 nan 0.000 0.494 47 D N -0.356 119.961 120.400 -0.138 0.000 2.221 47 D HA -0.225 4.415 4.640 0.001 0.000 0.204 47 D C 1.452 177.604 176.300 -0.246 0.000 0.982 47 D CA 1.080 54.958 54.000 -0.204 0.000 0.857 47 D CB -0.590 40.171 40.800 -0.065 0.000 0.934 47 D HN 0.306 nan 8.370 nan 0.000 0.475 48 K N -0.071 120.217 120.400 -0.187 0.000 2.504 48 K HA 0.002 4.322 4.320 0.001 0.000 0.195 48 K C 1.540 177.990 176.600 -0.249 0.000 1.036 48 K CA 0.353 56.545 56.287 -0.158 0.000 0.984 48 K CB 0.191 32.653 32.500 -0.063 0.000 0.788 48 K HN 0.311 nan 8.250 nan 0.000 0.488 49 Q N 0.080 119.614 119.800 -0.444 0.000 2.282 49 Q HA 0.231 4.571 4.340 0.001 0.000 0.206 49 Q C 0.378 176.032 176.000 -0.578 0.000 0.878 49 Q CA 0.112 55.595 55.803 -0.534 0.000 0.944 49 Q CB 0.693 28.970 28.738 -0.770 0.000 1.100 49 Q HN 0.277 nan 8.270 nan 0.000 0.509 50 I N 2.288 122.548 120.570 -0.515 0.000 2.307 50 I HA 0.215 4.385 4.170 0.001 0.000 0.287 50 I C -0.351 175.575 176.117 -0.319 0.000 1.054 50 I CA -0.402 60.652 61.300 -0.409 0.000 1.218 50 I CB 0.639 38.424 38.000 -0.357 0.000 1.398 50 I HN -0.132 nan 8.210 nan 0.000 0.475 51 L N 6.562 127.586 121.223 -0.331 0.000 2.357 51 L HA 0.339 4.680 4.340 0.001 0.000 0.273 51 L C -0.075 176.574 176.870 -0.368 0.000 1.080 51 L CA -0.710 53.852 54.840 -0.463 0.000 0.803 51 L CB 0.200 41.918 42.059 -0.569 0.000 1.174 51 L HN 0.533 nan 8.230 nan 0.000 0.443 52 Y N 0.165 120.294 120.300 -0.286 0.000 3.305 52 Y HA -0.304 4.246 4.550 0.001 0.000 0.212 52 Y C 0.527 176.049 175.900 -0.630 0.000 1.248 52 Y CA 0.268 58.026 58.100 -0.569 0.000 1.359 52 Y CB -2.066 36.175 38.460 -0.365 0.000 1.407 52 Y HN 0.590 nan 8.280 nan 0.000 0.572 53 H N 0.664 119.452 119.070 -0.469 0.000 2.741 53 H HA 0.329 4.886 4.556 0.001 0.000 0.282 53 H C -0.599 174.603 175.328 -0.210 0.000 1.122 53 H CA -0.576 55.301 56.048 -0.285 0.000 1.293 53 H CB 0.228 29.893 29.762 -0.162 0.000 1.415 53 H HN 0.328 nan 8.280 nan 0.000 0.472 54 Y N 6.483 126.811 120.300 0.046 0.000 2.331 54 Y HA 0.159 4.709 4.550 0.001 0.000 0.338 54 Y C -1.439 174.384 175.900 -0.128 0.000 0.976 54 Y CA -2.498 55.572 58.100 -0.051 0.000 1.137 54 Y CB 1.436 39.898 38.460 0.003 0.000 1.172 54 Y HN 0.658 nan 8.280 nan 0.000 0.478 55 P HA -0.283 nan 4.420 nan 0.000 0.216 55 P C 1.832 179.121 177.300 -0.018 0.000 1.150 55 P CA 1.582 64.631 63.100 -0.085 0.000 0.843 55 P CB 0.186 31.840 31.700 -0.076 0.000 0.787 56 I N -0.458 120.120 120.570 0.013 0.000 2.264 56 I HA -0.167 4.003 4.170 0.001 0.000 0.248 56 I C 2.277 178.411 176.117 0.029 0.000 1.111 56 I CA 1.121 62.427 61.300 0.009 0.000 1.382 56 I CB -1.838 36.157 38.000 -0.009 0.000 1.060 56 I HN -0.107 nan 8.210 nan 0.000 0.418 57 L N 0.508 121.771 121.223 0.066 0.000 2.465 57 L HA 0.050 4.391 4.340 0.001 0.000 0.224 57 L C 1.286 178.187 176.870 0.052 0.000 1.145 57 L CA 1.091 55.972 54.840 0.068 0.000 0.834 57 L CB -1.345 40.779 42.059 0.109 0.000 0.944 57 L HN 0.561 nan 8.230 nan 0.000 0.451 58 N N 1.750 120.473 118.700 0.038 0.000 2.669 58 N HA -0.177 4.564 4.740 0.001 0.000 0.266 58 N C -0.990 174.554 175.510 0.057 0.000 1.024 58 N CA 0.701 53.770 53.050 0.031 0.000 0.766 58 N CB -0.645 37.853 38.487 0.019 0.000 0.898 58 N HN 0.503 nan 8.380 nan 0.000 0.548 59 D N -0.095 120.369 120.400 0.106 0.000 2.502 59 D HA 0.475 5.116 4.640 0.001 0.000 0.249 59 D C -0.296 176.142 176.300 0.230 0.000 1.092 59 D CA -0.644 53.429 54.000 0.122 0.000 0.839 59 D CB 1.229 42.092 40.800 0.104 0.000 1.264 59 D HN 0.113 nan 8.370 nan 0.000 0.511 60 K N 0.537 121.013 120.400 0.126 0.000 2.139 60 K HA 0.676 4.997 4.320 0.001 0.000 0.243 60 K C -0.629 175.973 176.600 0.003 0.000 0.983 60 K CA -0.981 55.380 56.287 0.123 0.000 0.890 60 K CB 1.530 34.069 32.500 0.065 0.000 1.090 60 K HN 0.448 nan 8.250 nan 0.000 0.445 61 L N 0.242 121.443 121.223 -0.036 0.000 2.381 61 L HA 0.488 4.828 4.340 0.001 0.000 0.274 61 L C -1.743 175.095 176.870 -0.053 0.000 0.988 61 L CA -0.209 54.567 54.840 -0.105 0.000 0.824 61 L CB 1.325 43.248 42.059 -0.226 0.000 1.263 61 L HN 0.524 nan 8.230 nan 0.000 0.410 62 K N 6.270 126.636 120.400 -0.056 0.000 2.397 62 K HA 0.735 5.056 4.320 0.001 0.000 0.253 62 K C -1.336 175.223 176.600 -0.069 0.000 0.932 62 K CA -0.571 55.685 56.287 -0.052 0.000 0.795 62 K CB 2.513 34.986 32.500 -0.046 0.000 1.159 62 K HN 0.535 nan 8.250 nan 0.000 0.424 63 I N 1.716 122.241 120.570 -0.075 0.000 2.498 63 I HA 0.313 4.484 4.170 0.001 0.000 0.290 63 I C 0.650 176.686 176.117 -0.134 0.000 1.032 63 I CA -0.720 60.520 61.300 -0.100 0.000 1.073 63 I CB 2.160 40.111 38.000 -0.083 0.000 1.251 63 I HN 0.841 nan 8.210 nan 0.000 0.426 64 G N 5.288 113.979 108.800 -0.182 0.000 2.468 64 G HA2 0.318 4.279 3.960 0.001 0.000 0.264 64 G HA3 0.318 4.279 3.960 0.001 0.000 0.264 64 G C -0.346 174.414 174.900 -0.233 0.000 1.460 64 G CA -0.458 44.498 45.100 -0.239 0.000 1.060 64 G HN 0.592 nan 8.290 nan 0.000 0.543 65 K N -1.660 118.575 120.400 -0.275 0.000 2.211 65 K HA 0.498 4.818 4.320 0.001 0.000 0.237 65 K C -0.657 175.842 176.600 -0.168 0.000 1.002 65 K CA -0.981 55.124 56.287 -0.302 0.000 0.885 65 K CB 1.374 33.647 32.500 -0.380 0.000 1.136 65 K HN 0.356 nan 8.250 nan 0.000 0.448 66 F N -1.402 118.594 119.950 0.076 0.000 3.093 66 F HA -0.261 4.266 4.527 0.001 0.000 0.287 66 F C -0.002 175.865 175.800 0.112 0.000 0.882 66 F CA -0.142 57.955 58.000 0.161 0.000 1.063 66 F CB -2.023 37.105 39.000 0.214 0.000 1.097 66 F HN 0.405 nan 8.300 nan 0.000 0.604 67 C N 0.888 120.258 119.300 0.117 0.000 2.463 67 C HA 0.560 5.020 4.460 0.001 0.000 0.380 67 C C 0.908 175.946 174.990 0.079 0.000 1.264 67 C CA -0.355 58.698 59.018 0.057 0.000 2.161 67 C CB 1.139 28.841 27.740 -0.064 0.000 2.515 67 C HN 0.395 nan 8.230 nan 0.000 0.565 68 S N 3.385 119.127 115.700 0.070 0.000 2.532 68 S HA 0.483 4.954 4.470 0.001 0.000 0.318 68 S C -0.500 174.019 174.600 -0.135 0.000 1.083 68 S CA -0.189 57.952 58.200 -0.099 0.000 1.131 68 S CB 0.133 63.405 63.200 0.121 0.000 0.973 68 S HN 0.541 nan 8.310 nan 0.000 0.468 69 I N 3.015 123.332 120.570 -0.422 0.000 2.312 69 I HA 0.378 4.549 4.170 0.001 0.000 0.290 69 I C 1.105 177.169 176.117 -0.087 0.000 1.008 69 I CA -0.424 60.754 61.300 -0.203 0.000 1.226 69 I CB 1.170 38.971 38.000 -0.332 0.000 1.371 69 I HN 0.660 nan 8.210 nan 0.000 0.468 70 G N 7.361 116.198 108.800 0.063 0.000 2.634 70 G HA2 0.321 4.282 3.960 0.001 0.000 0.255 70 G HA3 0.321 4.282 3.960 0.001 0.000 0.255 70 G C -2.534 172.486 174.900 0.200 0.000 1.205 70 G CA -1.005 44.161 45.100 0.109 0.000 0.884 70 G HN 0.334 nan 8.290 nan 0.000 0.549 71 P HA 0.069 nan 4.420 nan 0.000 0.267 71 P C 0.942 178.390 177.300 0.246 0.000 1.200 71 P CA 1.259 64.435 63.100 0.127 0.000 0.772 71 P CB 0.718 32.434 31.700 0.026 0.000 0.855 72 G N 1.236 110.241 108.800 0.342 0.000 2.200 72 G HA2 -0.260 3.700 3.960 0.001 0.000 0.267 72 G HA3 -0.260 3.700 3.960 0.001 0.000 0.267 72 G C 0.231 175.234 174.900 0.172 0.000 0.993 72 G CA 0.077 45.312 45.100 0.225 0.000 0.701 72 G HN 0.551 nan 8.290 nan 0.000 0.524 73 V N 0.911 120.967 119.914 0.237 0.000 2.673 73 V HA 0.419 4.540 4.120 0.001 0.000 0.303 73 V C 0.916 177.056 176.094 0.077 0.000 1.046 73 V CA 1.044 63.427 62.300 0.139 0.000 1.126 73 V CB 1.342 33.257 31.823 0.153 0.000 0.934 73 V HN 0.344 nan 8.190 nan 0.000 0.487 74 T N 6.663 121.222 114.554 0.008 0.000 2.841 74 T HA 0.620 4.971 4.350 0.001 0.000 0.283 74 T C -0.395 174.256 174.700 -0.082 0.000 1.000 74 T CA -0.254 61.804 62.100 -0.070 0.000 0.977 74 T CB 1.167 69.997 68.868 -0.063 0.000 0.979 74 T HN 0.379 nan 8.240 nan 0.000 0.446 75 I N 3.520 123.999 120.570 -0.152 0.000 2.362 75 I HA 0.457 4.628 4.170 0.001 0.000 0.289 75 I C -0.638 175.393 176.117 -0.143 0.000 0.994 75 I CA -0.784 60.433 61.300 -0.137 0.000 1.158 75 I CB 1.542 39.440 38.000 -0.169 0.000 1.315 75 I HN 0.478 nan 8.210 nan 0.000 0.451 76 I N 7.039 127.559 120.570 -0.084 0.000 2.359 76 I HA 0.261 4.432 4.170 0.001 0.000 0.284 76 I C 0.194 176.288 176.117 -0.040 0.000 1.018 76 I CA -0.383 60.904 61.300 -0.021 0.000 1.173 76 I CB 0.913 38.940 38.000 0.046 0.000 1.326 76 I HN 0.444 nan 8.210 nan 0.000 0.462 77 M N 3.897 123.461 119.600 -0.061 0.000 2.012 77 M HA 0.212 4.693 4.480 0.001 0.000 0.248 77 M C 1.432 177.720 176.300 -0.021 0.000 1.238 77 M CA -0.002 55.248 55.300 -0.084 0.000 0.980 77 M CB -0.041 32.467 32.600 -0.154 0.000 1.346 77 M HN 0.415 nan 8.290 nan 0.000 0.511 78 N N 0.440 119.133 118.700 -0.011 0.000 2.573 78 N HA -0.057 4.684 4.740 0.001 0.000 0.187 78 N C 1.209 176.714 175.510 -0.009 0.000 1.107 78 N CA 0.734 53.781 53.050 -0.004 0.000 0.918 78 N CB -0.138 38.362 38.487 0.022 0.000 0.966 78 N HN 0.809 nan 8.380 nan 0.000 0.448 79 G N 0.368 109.140 108.800 -0.047 0.000 2.708 79 G HA2 0.020 3.981 3.960 0.001 0.000 0.210 79 G HA3 0.020 3.981 3.960 0.001 0.000 0.210 79 G C 1.191 176.005 174.900 -0.143 0.000 1.141 79 G CA 0.479 45.561 45.100 -0.031 0.000 0.788 79 G HN 0.331 nan 8.290 nan 0.000 0.531 80 A N 0.056 122.698 122.820 -0.297 0.000 2.390 80 A HA 0.286 4.607 4.320 0.001 0.000 0.232 80 A C 0.671 178.162 177.584 -0.155 0.000 1.233 80 A CA -0.456 51.275 52.037 -0.510 0.000 0.907 80 A CB 0.156 18.705 19.000 -0.751 0.000 0.967 80 A HN 0.243 nan 8.150 nan 0.000 0.512 81 N N 1.301 119.969 118.700 -0.054 0.000 2.488 81 N HA 0.175 4.916 4.740 0.001 0.000 0.274 81 N C -0.806 174.767 175.510 0.105 0.000 1.111 81 N CA 0.179 53.243 53.050 0.024 0.000 0.974 81 N CB 0.306 38.797 38.487 0.006 0.000 1.089 81 N HN 0.425 nan 8.380 nan 0.000 0.465 82 H N 0.611 119.638 119.070 -0.070 0.000 2.467 82 H HA 0.184 4.741 4.556 0.001 0.000 0.331 82 H C 0.476 175.788 175.328 -0.028 0.000 1.120 82 H CA -0.750 55.264 56.048 -0.056 0.000 1.270 82 H CB 2.087 31.814 29.762 -0.058 0.000 1.466 82 H HN 0.405 nan 8.280 nan 0.000 0.504 83 R N 2.991 123.528 120.500 0.062 0.000 2.698 83 R HA -0.006 4.335 4.340 0.001 0.000 0.266 83 R C 0.418 176.761 176.300 0.073 0.000 1.026 83 R CA 0.382 56.511 56.100 0.049 0.000 1.102 83 R CB 0.374 30.694 30.300 0.033 0.000 0.978 83 R HN 0.759 nan 8.270 nan 0.000 0.436 84 M N 2.147 121.778 119.600 0.052 0.000 3.039 84 M HA 0.180 4.661 4.480 0.001 0.000 0.442 84 M C -0.630 175.690 176.300 0.033 0.000 1.408 84 M CA -0.454 54.875 55.300 0.048 0.000 0.804 84 M CB 1.007 33.629 32.600 0.036 0.000 1.471 84 M HN 0.580 nan 8.290 nan 0.000 0.516 85 D N 1.128 121.546 120.400 0.030 0.000 2.317 85 D HA 0.135 4.776 4.640 0.001 0.000 0.211 85 D C 1.012 177.325 176.300 0.022 0.000 0.966 85 D CA 1.026 55.038 54.000 0.021 0.000 0.876 85 D CB 0.545 41.354 40.800 0.015 0.000 0.927 85 D HN 0.519 nan 8.370 nan 0.000 0.519 86 G N 0.641 109.461 108.800 0.034 0.000 3.340 86 G HA2 0.271 4.232 3.960 0.001 0.000 0.176 86 G HA3 0.271 4.232 3.960 0.001 0.000 0.176 86 G C -0.730 174.205 174.900 0.058 0.000 1.103 86 G CA -0.087 45.035 45.100 0.036 0.000 0.779 86 G HN 0.186 nan 8.290 nan 0.000 0.673 87 S N -0.464 115.288 115.700 0.088 0.000 2.585 87 S HA 0.348 4.818 4.470 0.001 0.000 0.273 87 S C 1.407 176.093 174.600 0.144 0.000 1.339 87 S CA 0.765 59.038 58.200 0.120 0.000 1.028 87 S CB 0.967 64.275 63.200 0.179 0.000 0.906 87 S HN 0.833 nan 8.310 nan 0.000 0.528 88 T N 1.724 116.363 114.554 0.141 0.000 3.107 88 T HA 0.113 4.463 4.350 0.001 0.000 0.249 88 T C 0.339 175.186 174.700 0.244 0.000 1.096 88 T CA -0.057 62.151 62.100 0.180 0.000 1.012 88 T CB -0.511 68.428 68.868 0.118 0.000 0.977 88 T HN 0.627 nan 8.240 nan 0.000 0.527 89 Y N 4.834 125.131 120.300 -0.005 0.000 2.569 89 Y HA 0.274 4.824 4.550 0.001 0.000 0.332 89 Y C -2.224 173.527 175.900 -0.249 0.000 1.120 89 Y CA -2.786 55.196 58.100 -0.197 0.000 1.416 89 Y CB 0.783 38.901 38.460 -0.570 0.000 1.210 89 Y HN 0.031 nan 8.280 nan 0.000 0.528 90 P HA 0.080 nan 4.420 nan 0.000 0.247 90 P C 0.015 177.113 177.300 -0.338 0.000 1.756 90 P CA 0.225 63.068 63.100 -0.429 0.000 1.117 90 P CB -0.436 30.928 31.700 -0.560 0.000 1.869 91 F N 2.236 122.184 119.950 -0.003 0.000 2.126 91 F HA -0.252 4.275 4.527 0.001 0.000 0.299 91 F C 2.276 178.286 175.800 0.349 0.000 1.096 91 F CA 2.135 60.270 58.000 0.224 0.000 1.255 91 F CB -1.262 37.625 39.000 -0.189 0.000 0.997 91 F HN 0.256 nan 8.300 nan 0.000 0.479 92 N N 0.670 119.569 118.700 0.332 0.000 2.272 92 N HA -0.230 4.511 4.740 0.001 0.000 0.185 92 N C 1.614 177.165 175.510 0.068 0.000 1.014 92 N CA 1.120 54.301 53.050 0.219 0.000 0.870 92 N CB -0.683 37.861 38.487 0.095 0.000 0.975 92 N HN 0.256 nan 8.380 nan 0.000 0.433 93 L N -0.469 120.651 121.223 -0.172 0.000 2.127 93 L HA 0.012 4.352 4.340 0.001 0.000 0.211 93 L C 0.921 177.535 176.870 -0.426 0.000 1.089 93 L CA 1.502 56.071 54.840 -0.453 0.000 0.757 93 L CB -0.417 41.118 42.059 -0.873 0.000 0.899 93 L HN 0.237 nan 8.230 nan 0.000 0.434 94 F N -0.650 119.401 119.950 0.168 0.000 2.732 94 F HA 0.378 4.905 4.527 0.001 0.000 0.303 94 F C 1.871 177.714 175.800 0.072 0.000 1.110 94 F CA 0.109 58.183 58.000 0.122 0.000 1.355 94 F CB -0.994 38.105 39.000 0.166 0.000 1.081 94 F HN 0.180 nan 8.300 nan 0.000 0.565 95 G N 1.304 110.242 108.800 0.230 0.000 2.661 95 G HA2 -0.445 3.515 3.960 0.001 0.000 0.327 95 G HA3 -0.445 3.515 3.960 0.001 0.000 0.327 95 G C 0.731 175.679 174.900 0.080 0.000 1.320 95 G CA 0.583 45.774 45.100 0.151 0.000 0.997 95 G HN 0.486 nan 8.290 nan 0.000 0.543 96 N N 0.733 119.436 118.700 0.004 0.000 2.721 96 N HA -0.224 4.517 4.740 0.001 0.000 0.249 96 N C 1.467 176.931 175.510 -0.077 0.000 1.072 96 N CA 2.353 55.358 53.050 -0.076 0.000 0.710 96 N CB -1.292 37.087 38.487 -0.180 0.000 0.993 96 N HN 2.405 nan 8.380 nan 0.000 0.547 97 G N -1.887 106.935 108.800 0.037 0.000 2.213 97 G HA2 -0.273 3.688 3.960 0.001 0.000 0.226 97 G HA3 -0.273 3.688 3.960 0.001 0.000 0.226 97 G C 0.436 175.520 174.900 0.307 0.000 0.992 97 G CA 0.331 45.498 45.100 0.111 0.000 0.632 97 G HN 0.334 nan 8.290 nan 0.000 0.511 98 W N 1.914 123.298 121.300 0.141 0.000 2.905 98 W HA 0.317 4.978 4.660 0.001 0.000 0.251 98 W C 2.097 178.708 176.519 0.154 0.000 1.305 98 W CA 0.947 58.444 57.345 0.253 0.000 1.465 98 W CB -0.326 29.364 29.460 0.383 0.000 1.122 98 W HN 0.671 nan 8.180 nan 0.000 0.659 99 E N 1.123 121.484 120.200 0.270 0.000 2.130 99 E HA -0.287 4.063 4.350 0.001 0.000 0.196 99 E C 1.785 178.398 176.600 0.021 0.000 0.998 99 E CA 2.178 58.650 56.400 0.121 0.000 0.806 99 E CB -0.684 29.054 29.700 0.063 0.000 0.738 99 E HN 0.301 nan 8.360 nan 0.000 0.459 100 K N 0.673 121.020 120.400 -0.088 0.000 2.113 100 K HA -0.159 4.162 4.320 0.001 0.000 0.208 100 K C 1.146 177.609 176.600 -0.229 0.000 1.047 100 K CA 1.599 57.760 56.287 -0.210 0.000 0.928 100 K CB -0.472 31.832 32.500 -0.326 0.000 0.716 100 K HN 0.278 nan 8.250 nan 0.000 0.446 101 H N 1.083 120.173 119.070 0.032 0.000 2.933 101 H HA 0.103 4.660 4.556 0.001 0.000 0.306 101 H C 0.121 175.459 175.328 0.016 0.000 1.142 101 H CA 0.095 56.139 56.048 -0.006 0.000 1.193 101 H CB -0.996 28.723 29.762 -0.071 0.000 1.330 101 H HN 0.350 nan 8.280 nan 0.000 0.585 102 M N 3.001 122.637 119.600 0.060 0.000 2.219 102 M HA 0.213 4.693 4.480 0.001 0.000 0.353 102 M C -2.194 174.121 176.300 0.025 0.000 1.304 102 M CA -1.415 53.904 55.300 0.032 0.000 1.115 102 M CB 0.887 33.486 32.600 -0.001 0.000 1.664 102 M HN -0.077 nan 8.290 nan 0.000 0.459 103 P HA 0.127 nan 4.420 nan 0.000 0.271 103 P C -1.554 175.747 177.300 0.001 0.000 1.218 103 P CA 0.121 63.227 63.100 0.010 0.000 0.780 103 P CB 0.448 32.147 31.700 -0.002 0.000 0.901 104 K N 2.025 122.428 120.400 0.005 0.000 2.205 104 K HA 0.217 4.537 4.320 0.001 0.000 0.279 104 K C 1.650 178.251 176.600 0.002 0.000 1.027 104 K CA -0.593 55.695 56.287 0.001 0.000 0.932 104 K CB 0.746 33.248 32.500 0.003 0.000 1.032 104 K HN 0.348 nan 8.250 nan 0.000 0.466 105 L N 1.956 123.179 121.223 0.001 0.000 2.054 105 L HA -0.333 4.008 4.340 0.001 0.000 0.220 105 L C 1.852 178.726 176.870 0.007 0.000 1.081 105 L CA 1.583 56.426 54.840 0.005 0.000 0.780 105 L CB -0.570 41.492 42.059 0.005 0.000 0.893 105 L HN 0.786 nan 8.230 nan 0.000 0.438 106 D N -0.747 119.656 120.400 0.006 0.000 2.390 106 D HA -0.175 4.466 4.640 0.001 0.000 0.235 106 D C 1.627 177.932 176.300 0.008 0.000 1.040 106 D CA 0.774 54.778 54.000 0.006 0.000 0.923 106 D CB -0.031 40.772 40.800 0.005 0.000 0.886 106 D HN 0.549 nan 8.370 nan 0.000 0.532 107 Q N -0.434 119.371 119.800 0.008 0.000 2.378 107 Q HA 0.269 4.610 4.340 0.001 0.000 0.229 107 Q C 0.630 176.637 176.000 0.012 0.000 0.882 107 Q CA -0.184 55.625 55.803 0.010 0.000 0.936 107 Q CB 1.134 29.879 28.738 0.012 0.000 1.092 107 Q HN 0.261 nan 8.270 nan 0.000 0.535 108 L N 4.175 125.405 121.223 0.011 0.000 2.367 108 L HA 0.201 4.542 4.340 0.001 0.000 0.275 108 L C -2.045 174.833 176.870 0.014 0.000 1.129 108 L CA -1.669 53.178 54.840 0.012 0.000 0.839 108 L CB 0.470 42.536 42.059 0.012 0.000 1.133 108 L HN -0.064 nan 8.230 nan 0.000 0.453 109 P HA 0.245 nan 4.420 nan 0.000 0.284 109 P C -0.662 176.644 177.300 0.010 0.000 1.343 109 P CA -0.032 63.075 63.100 0.011 0.000 0.826 109 P CB 0.497 32.203 31.700 0.010 0.000 0.956 110 I N 4.083 124.659 120.570 0.011 0.000 2.392 110 I HA 0.229 4.400 4.170 0.001 0.000 0.295 110 I C 1.282 177.402 176.117 0.005 0.000 0.985 110 I CA -0.628 60.678 61.300 0.011 0.000 1.221 110 I CB 1.924 39.935 38.000 0.018 0.000 1.366 110 I HN 0.203 nan 8.210 nan 0.000 0.467 111 K N 4.049 124.449 120.400 0.001 0.000 2.372 111 K HA 0.340 4.661 4.320 0.001 0.000 0.200 111 K C 0.589 177.186 176.600 -0.005 0.000 1.022 111 K CA -0.090 56.194 56.287 -0.004 0.000 1.125 111 K CB 0.687 33.181 32.500 -0.010 0.000 0.855 111 K HN 0.952 nan 8.250 nan 0.000 0.524 112 G N 1.691 110.491 108.800 -0.001 0.000 2.685 112 G HA2 -0.183 3.777 3.960 0.001 0.000 0.387 112 G HA3 -0.183 3.777 3.960 0.001 0.000 0.387 112 G C -1.238 173.657 174.900 -0.008 0.000 1.324 112 G CA -0.926 44.174 45.100 -0.001 0.000 0.878 112 G HN 0.176 nan 8.290 nan 0.000 0.527 113 D N -0.009 120.386 120.400 -0.009 0.000 2.358 113 D HA 0.466 5.106 4.640 0.001 0.000 0.244 113 D C 0.382 176.659 176.300 -0.038 0.000 1.163 113 D CA 0.593 54.581 54.000 -0.021 0.000 0.945 113 D CB 0.755 41.547 40.800 -0.013 0.000 1.152 113 D HN 0.414 nan 8.370 nan 0.000 0.451 114 T N 1.117 115.634 114.554 -0.061 0.000 2.771 114 T HA 0.519 4.869 4.350 0.001 0.000 0.281 114 T C 0.262 174.923 174.700 -0.065 0.000 0.982 114 T CA -0.465 61.595 62.100 -0.068 0.000 0.978 114 T CB 0.564 69.376 68.868 -0.093 0.000 0.930 114 T HN 0.171 nan 8.240 nan 0.000 0.447 115 I N 3.807 124.342 120.570 -0.058 0.000 2.466 115 I HA 0.490 4.661 4.170 0.001 0.000 0.289 115 I C -0.665 175.407 176.117 -0.074 0.000 1.026 115 I CA -0.810 60.453 61.300 -0.062 0.000 1.078 115 I CB 1.799 39.769 38.000 -0.051 0.000 1.249 115 I HN 0.479 nan 8.210 nan 0.000 0.429 116 I N 5.048 125.565 120.570 -0.089 0.000 2.389 116 I HA 0.416 4.587 4.170 0.001 0.000 0.288 116 I C 0.986 177.014 176.117 -0.148 0.000 0.999 116 I CA -0.326 60.910 61.300 -0.107 0.000 1.129 116 I CB 1.745 39.686 38.000 -0.098 0.000 1.288 116 I HN 0.665 nan 8.210 nan 0.000 0.444 117 G N 5.700 114.393 108.800 -0.178 0.000 2.466 117 G HA2 0.090 4.050 3.960 0.001 0.000 0.279 117 G HA3 0.090 4.050 3.960 0.001 0.000 0.279 117 G C -0.055 174.618 174.900 -0.379 0.000 1.410 117 G CA -0.454 44.484 45.100 -0.271 0.000 1.065 117 G HN 0.649 nan 8.290 nan 0.000 0.547 118 N N -0.349 117.959 118.700 -0.652 0.000 2.472 118 N HA 0.233 4.973 4.740 0.001 0.000 0.289 118 N C -0.486 174.613 175.510 -0.685 0.000 1.156 118 N CA -0.350 52.196 53.050 -0.840 0.000 0.940 118 N CB 1.450 38.888 38.487 -1.748 0.000 1.200 118 N HN 0.523 nan 8.380 nan 0.000 0.511 119 D N -0.088 120.119 120.400 -0.321 0.000 2.686 119 D HA -0.161 4.480 4.640 0.001 0.000 0.235 119 D C -1.354 174.924 176.300 -0.037 0.000 1.160 119 D CA 0.552 54.549 54.000 -0.006 0.000 0.645 119 D CB -0.699 40.195 40.800 0.157 0.000 1.039 119 D HN 0.135 nan 8.370 nan 0.000 0.423 120 V N 1.039 120.922 119.914 -0.051 0.000 2.483 120 V HA 0.547 4.667 4.120 0.001 0.000 0.295 120 V C -0.090 176.083 176.094 0.132 0.000 1.035 120 V CA -0.719 61.569 62.300 -0.020 0.000 0.896 120 V CB 1.676 33.438 31.823 -0.102 0.000 0.986 120 V HN 0.341 nan 8.190 nan 0.000 0.447 121 W N 7.197 128.463 121.300 -0.057 0.000 2.411 121 W HA 0.705 5.366 4.660 0.002 0.000 0.317 121 W C -1.136 175.354 176.519 -0.049 0.000 1.030 121 W CA -1.617 55.708 57.345 -0.034 0.000 1.239 121 W CB 0.929 30.394 29.460 0.008 0.000 1.304 121 W HN 0.372 nan 8.180 nan 0.000 0.437 122 I N 6.519 127.092 120.570 0.004 0.000 2.378 122 I HA 0.433 4.603 4.170 0.001 0.000 0.291 122 I C 1.225 177.220 176.117 -0.203 0.000 0.992 122 I CA -0.875 60.323 61.300 -0.169 0.000 1.154 122 I CB 1.239 39.195 38.000 -0.073 0.000 1.315 122 I HN 0.582 nan 8.210 nan 0.000 0.448 123 G N 4.939 113.536 108.800 -0.338 0.000 2.667 123 G HA2 0.144 4.105 3.960 0.001 0.000 0.250 123 G HA3 0.144 4.105 3.960 0.001 0.000 0.250 123 G C -0.178 174.691 174.900 -0.052 0.000 1.212 123 G CA -0.633 44.332 45.100 -0.226 0.000 0.874 123 G HN 0.756 nan 8.290 nan 0.000 0.561 124 K N 0.026 120.430 120.400 0.007 0.000 2.436 124 K HA 0.101 4.422 4.320 0.001 0.000 0.275 124 K C -0.519 176.098 176.600 0.027 0.000 0.999 124 K CA 0.278 56.593 56.287 0.047 0.000 0.980 124 K CB 0.571 33.105 32.500 0.056 0.000 0.919 124 K HN 0.426 nan 8.250 nan 0.000 0.484 125 D N -0.369 120.063 120.400 0.054 0.000 2.911 125 D HA -0.142 4.499 4.640 0.001 0.000 0.227 125 D C -0.365 175.939 176.300 0.008 0.000 1.164 125 D CA 0.722 54.743 54.000 0.035 0.000 0.782 125 D CB -1.459 39.355 40.800 0.023 0.000 1.094 125 D HN 0.335 nan 8.370 nan 0.000 0.425 126 V N 0.339 120.253 119.914 -0.000 0.000 2.732 126 V HA 0.322 4.443 4.120 0.001 0.000 0.297 126 V C 0.903 176.988 176.094 -0.015 0.000 1.060 126 V CA -0.467 61.818 62.300 -0.025 0.000 1.038 126 V CB 2.115 33.908 31.823 -0.050 0.000 1.003 126 V HN -0.044 nan 8.190 nan 0.000 0.481 127 V N 5.439 125.338 119.914 -0.025 0.000 2.448 127 V HA 0.478 4.598 4.120 0.001 0.000 0.295 127 V C -0.233 175.842 176.094 -0.032 0.000 1.025 127 V CA -0.407 61.879 62.300 -0.024 0.000 0.859 127 V CB 1.765 33.576 31.823 -0.020 0.000 0.988 127 V HN 0.621 nan 8.190 nan 0.000 0.431 128 I N 5.695 126.244 120.570 -0.036 0.000 2.359 128 I HA 0.350 4.520 4.170 0.001 0.000 0.284 128 I C 0.028 176.119 176.117 -0.043 0.000 1.018 128 I CA -0.518 60.757 61.300 -0.043 0.000 1.173 128 I CB 1.403 39.375 38.000 -0.047 0.000 1.326 128 I HN 0.425 nan 8.210 nan 0.000 0.462 129 M N 6.938 126.516 119.600 -0.037 0.000 2.219 129 M HA 0.241 4.722 4.480 0.001 0.000 0.307 129 M C -2.224 174.052 176.300 -0.041 0.000 1.116 129 M CA -2.322 52.958 55.300 -0.033 0.000 1.181 129 M CB -0.887 31.695 32.600 -0.030 0.000 1.410 129 M HN 0.150 nan 8.290 nan 0.000 0.454 130 P HA 0.201 nan 4.420 nan 0.000 0.269 130 P C 0.483 177.761 177.300 -0.037 0.000 1.209 130 P CA 0.442 63.517 63.100 -0.042 0.000 0.776 130 P CB 0.344 32.024 31.700 -0.033 0.000 0.876 131 G N 0.728 109.504 108.800 -0.040 0.000 2.225 131 G HA2 -0.184 3.776 3.960 0.001 0.000 0.267 131 G HA3 -0.184 3.776 3.960 0.001 0.000 0.267 131 G C 0.008 174.889 174.900 -0.032 0.000 1.024 131 G CA -0.031 45.050 45.100 -0.031 0.000 0.784 131 G HN 0.475 nan 8.290 nan 0.000 0.507 132 V N -0.892 118.998 119.914 -0.040 0.000 2.713 132 V HA 0.930 5.050 4.120 0.001 0.000 0.307 132 V C 0.512 176.580 176.094 -0.043 0.000 1.052 132 V CA 0.026 62.303 62.300 -0.039 0.000 0.967 132 V CB 1.697 33.495 31.823 -0.043 0.000 1.019 132 V HN 0.930 nan 8.190 nan 0.000 0.459 133 K N 3.510 123.886 120.400 -0.040 0.000 2.545 133 K HA 0.736 5.056 4.320 0.001 0.000 0.252 133 K C -1.036 175.534 176.600 -0.049 0.000 0.948 133 K CA -0.462 55.798 56.287 -0.044 0.000 0.827 133 K CB 1.261 33.741 32.500 -0.034 0.000 1.128 133 K HN 0.675 nan 8.250 nan 0.000 0.429 134 I N 3.234 123.765 120.570 -0.065 0.000 2.307 134 I HA 0.363 4.533 4.170 0.001 0.000 0.289 134 I C 1.205 177.268 176.117 -0.090 0.000 1.021 134 I CA -1.071 60.185 61.300 -0.074 0.000 1.224 134 I CB 1.420 39.369 38.000 -0.085 0.000 1.376 134 I HN 0.809 nan 8.210 nan 0.000 0.470 135 G N 4.963 113.719 108.800 -0.074 0.000 2.716 135 G HA2 0.048 4.009 3.960 0.001 0.000 0.251 135 G HA3 0.048 4.009 3.960 0.001 0.000 0.251 135 G C -0.102 174.707 174.900 -0.153 0.000 1.224 135 G CA -0.467 44.588 45.100 -0.075 0.000 0.891 135 G HN 0.597 nan 8.290 nan 0.000 0.561 136 D N -0.623 119.672 120.400 -0.175 0.000 2.378 136 D HA 0.317 4.957 4.640 0.001 0.000 0.238 136 D C 1.547 177.509 176.300 -0.563 0.000 1.180 136 D CA 1.168 54.958 54.000 -0.350 0.000 0.895 136 D CB 0.581 41.194 40.800 -0.311 0.000 1.192 136 D HN 0.837 nan 8.370 nan 0.000 0.438 137 G N -0.019 108.377 108.800 -0.674 0.000 2.205 137 G HA2 -0.272 3.689 3.960 0.001 0.000 0.269 137 G HA3 -0.272 3.689 3.960 0.001 0.000 0.269 137 G C 0.603 175.202 174.900 -0.502 0.000 0.977 137 G CA 0.808 45.364 45.100 -0.908 0.000 0.652 137 G HN 0.884 nan 8.290 nan 0.000 0.539 138 A N -0.568 122.061 122.820 -0.319 0.000 2.406 138 A HA 0.674 4.995 4.320 0.001 0.000 0.243 138 A C 0.297 177.835 177.584 -0.077 0.000 1.082 138 A CA 0.398 52.344 52.037 -0.151 0.000 0.786 138 A CB 0.405 19.333 19.000 -0.119 0.000 1.029 138 A HN 0.835 nan 8.150 nan 0.000 0.495 139 I N 1.128 121.657 120.570 -0.069 0.000 2.466 139 I HA 0.326 4.497 4.170 0.001 0.000 0.289 139 I C -0.974 175.020 176.117 -0.206 0.000 1.026 139 I CA -0.617 60.625 61.300 -0.096 0.000 1.078 139 I CB 2.197 40.174 38.000 -0.037 0.000 1.249 139 I HN 0.304 nan 8.210 nan 0.000 0.429 140 V N 6.001 125.737 119.914 -0.297 0.000 2.357 140 V HA 0.505 4.626 4.120 0.001 0.000 0.284 140 V C 0.633 176.509 176.094 -0.364 0.000 1.018 140 V CA -0.811 61.329 62.300 -0.266 0.000 0.841 140 V CB 1.233 32.940 31.823 -0.192 0.000 0.991 140 V HN 0.833 nan 8.190 nan 0.000 0.437 141 A N 4.248 126.896 122.820 -0.287 0.000 2.520 141 A HA 0.581 4.901 4.320 0.001 0.000 0.235 141 A C 0.992 178.447 177.584 -0.215 0.000 1.065 141 A CA 0.482 52.356 52.037 -0.271 0.000 0.764 141 A CB 0.125 19.020 19.000 -0.174 0.000 1.002 141 A HN 1.518 nan 8.150 nan 0.000 0.502 142 A N 2.326 125.029 122.820 -0.195 0.000 2.520 142 A HA 0.349 4.669 4.320 0.001 0.000 0.235 142 A C 1.013 178.549 177.584 -0.080 0.000 1.065 142 A CA 0.473 52.438 52.037 -0.119 0.000 0.764 142 A CB -0.312 18.643 19.000 -0.075 0.000 1.002 142 A HN 1.317 nan 8.150 nan 0.000 0.502 143 N N -0.442 118.225 118.700 -0.055 0.000 2.741 143 N HA -0.151 4.590 4.740 0.001 0.000 0.250 143 N C -0.262 175.221 175.510 -0.045 0.000 1.115 143 N CA 1.254 54.281 53.050 -0.039 0.000 0.724 143 N CB -1.468 37.002 38.487 -0.029 0.000 1.090 143 N HN 0.656 nan 8.380 nan 0.000 0.558 144 S N -0.083 115.581 115.700 -0.060 0.000 2.654 144 S HA 0.618 5.089 4.470 0.001 0.000 0.283 144 S C 0.521 175.092 174.600 -0.047 0.000 1.180 144 S CA -0.665 57.501 58.200 -0.058 0.000 1.021 144 S CB 2.964 66.119 63.200 -0.076 0.000 1.018 144 S HN 0.056 nan 8.310 nan 0.000 0.532 145 V N 2.382 122.271 119.914 -0.041 0.000 2.407 145 V HA 0.311 4.431 4.120 0.001 0.000 0.291 145 V C -0.597 175.474 176.094 -0.039 0.000 1.018 145 V CA -0.693 61.586 62.300 -0.035 0.000 0.842 145 V CB 1.557 33.363 31.823 -0.028 0.000 0.996 145 V HN 0.707 nan 8.190 nan 0.000 0.426 146 V N 6.437 126.326 119.914 -0.041 0.000 2.353 146 V HA 0.157 4.277 4.120 0.001 0.000 0.264 146 V C 0.905 176.977 176.094 -0.037 0.000 1.049 146 V CA 0.105 62.379 62.300 -0.043 0.000 0.896 146 V CB 1.205 32.998 31.823 -0.049 0.000 1.025 146 V HN 0.816 nan 8.190 nan 0.000 0.475 147 V N 2.103 121.997 119.914 -0.033 0.000 3.660 147 V HA 0.362 4.483 4.120 0.001 0.000 0.276 147 V C 0.570 176.648 176.094 -0.027 0.000 1.317 147 V CA 0.453 62.736 62.300 -0.029 0.000 1.097 147 V CB -0.533 31.275 31.823 -0.026 0.000 0.863 147 V HN 0.841 nan 8.190 nan 0.000 0.438 148 K N -0.763 119.621 120.400 -0.028 0.000 2.439 148 K HA 0.527 4.848 4.320 0.001 0.000 0.260 148 K C -1.526 175.058 176.600 -0.027 0.000 1.032 148 K CA -0.886 55.386 56.287 -0.024 0.000 0.882 148 K CB 1.190 33.678 32.500 -0.020 0.000 1.420 148 K HN -0.031 nan 8.250 nan 0.000 0.455 149 D N 0.896 121.283 120.400 -0.023 0.000 2.400 149 D HA 0.172 4.812 4.640 0.001 0.000 0.238 149 D C -0.142 176.143 176.300 -0.024 0.000 1.157 149 D CA 0.283 54.269 54.000 -0.024 0.000 0.889 149 D CB 0.486 41.276 40.800 -0.016 0.000 1.199 149 D HN 0.354 nan 8.370 nan 0.000 0.436 150 I N 1.155 121.708 120.570 -0.029 0.000 2.439 150 I HA 0.343 4.514 4.170 0.001 0.000 0.285 150 I C 0.285 176.391 176.117 -0.019 0.000 1.021 150 I CA -0.993 60.290 61.300 -0.029 0.000 1.091 150 I CB 1.477 39.449 38.000 -0.046 0.000 1.242 150 I HN 0.282 nan 8.210 nan 0.000 0.439 151 A N 8.427 131.247 122.820 -0.000 0.000 2.466 151 A HA 0.439 4.760 4.320 0.001 0.000 0.238 151 A C -2.330 175.275 177.584 0.035 0.000 1.074 151 A CA -0.782 51.270 52.037 0.024 0.000 0.774 151 A CB -0.530 18.493 19.000 0.039 0.000 1.015 151 A HN 0.433 nan 8.150 nan 0.000 0.498 152 P HA 0.065 nan 4.420 nan 0.000 0.267 152 P C -0.411 177.013 177.300 0.206 0.000 1.201 152 P CA 0.654 63.819 63.100 0.110 0.000 0.775 152 P CB -0.116 31.727 31.700 0.237 0.000 0.854 153 Y N -2.492 117.855 120.300 0.079 0.000 3.875 153 Y HA -0.248 4.302 4.550 0.000 0.000 0.216 153 Y C 0.789 176.692 175.900 0.005 0.000 1.148 153 Y CA 0.443 58.593 58.100 0.082 0.000 1.629 153 Y CB -1.629 36.939 38.460 0.179 0.000 1.506 153 Y HN 0.305 nan 8.280 nan 0.000 0.629 154 M N 0.041 119.671 119.600 0.051 0.000 2.444 154 M HA 0.499 4.980 4.480 0.001 0.000 0.319 154 M C -0.183 176.096 176.300 -0.034 0.000 1.183 154 M CA -0.995 54.312 55.300 0.012 0.000 1.032 154 M CB 1.437 34.041 32.600 0.007 0.000 1.569 154 M HN 0.166 nan 8.290 nan 0.000 0.468 155 L N 1.825 123.021 121.223 -0.045 0.000 2.319 155 L HA 0.784 5.125 4.340 0.001 0.000 0.281 155 L C -0.980 175.850 176.870 -0.066 0.000 1.005 155 L CA -0.043 54.757 54.840 -0.066 0.000 0.828 155 L CB 0.907 42.927 42.059 -0.065 0.000 1.227 155 L HN 0.789 nan 8.230 nan 0.000 0.415 156 A N 3.091 125.861 122.820 -0.084 0.000 2.423 156 A HA 1.034 5.355 4.320 0.001 0.000 0.304 156 A C -0.354 177.175 177.584 -0.091 0.000 1.104 156 A CA -0.038 51.955 52.037 -0.074 0.000 0.757 156 A CB 1.702 20.664 19.000 -0.063 0.000 1.313 156 A HN 1.089 nan 8.150 nan 0.000 0.423 157 G N -1.510 107.246 108.800 -0.074 0.000 2.523 157 G HA2 0.836 4.796 3.960 0.001 0.000 0.291 157 G HA3 0.836 4.796 3.960 0.001 0.000 0.291 157 G C -0.153 174.713 174.900 -0.057 0.000 1.450 157 G CA 0.386 45.439 45.100 -0.078 0.000 0.790 157 G HN 2.603 nan 8.290 nan 0.000 0.496 158 G N -0.357 108.410 108.800 -0.055 0.000 2.462 158 G HA2 0.383 4.344 3.960 0.001 0.000 0.685 158 G HA3 0.383 4.344 3.960 0.001 0.000 0.685 158 G C -1.199 173.678 174.900 -0.038 0.000 1.295 158 G CA 0.002 45.077 45.100 -0.041 0.000 0.941 158 G HN 1.758 nan 8.290 nan 0.000 0.554 159 N N 1.227 119.909 118.700 -0.030 0.000 2.609 159 N HA 0.561 5.302 4.740 0.001 0.000 0.268 159 N C -1.826 173.670 175.510 -0.023 0.000 1.106 159 N CA -1.036 51.998 53.050 -0.027 0.000 0.823 159 N CB 1.343 39.816 38.487 -0.024 0.000 1.263 159 N HN 0.711 nan 8.380 nan 0.000 0.533 160 P HA 0.343 nan 4.420 nan 0.000 0.274 160 P C -0.453 176.829 177.300 -0.030 0.000 1.231 160 P CA -0.530 62.554 63.100 -0.027 0.000 0.790 160 P CB 0.822 32.508 31.700 -0.024 0.000 0.951 161 A N 2.786 125.585 122.820 -0.036 0.000 2.498 161 A HA 0.252 4.573 4.320 0.001 0.000 0.239 161 A C 0.297 177.858 177.584 -0.037 0.000 1.068 161 A CA 0.046 52.058 52.037 -0.042 0.000 0.766 161 A CB -0.373 18.597 19.000 -0.050 0.000 1.003 161 A HN 0.676 nan 8.150 nan 0.000 0.497 162 N N 0.329 119.006 118.700 -0.038 0.000 2.329 162 N HA 0.266 5.007 4.740 0.001 0.000 0.282 162 N C -1.309 174.181 175.510 -0.033 0.000 1.198 162 N CA -0.543 52.488 53.050 -0.031 0.000 0.790 162 N CB 1.735 40.207 38.487 -0.025 0.000 1.579 162 N HN 0.725 nan 8.380 nan 0.000 0.475 163 E N 1.272 121.456 120.200 -0.026 0.000 2.299 163 E HA 0.169 4.520 4.350 0.001 0.000 0.272 163 E C 0.847 177.434 176.600 -0.023 0.000 1.043 163 E CA 0.127 56.513 56.400 -0.025 0.000 0.895 163 E CB 1.034 30.726 29.700 -0.014 0.000 1.011 163 E HN 0.478 nan 8.360 nan 0.000 0.432 164 I N 3.039 123.592 120.570 -0.028 0.000 2.628 164 I HA 0.018 4.188 4.170 0.001 0.000 0.255 164 I C 0.901 177.007 176.117 -0.019 0.000 1.119 164 I CA 0.515 61.800 61.300 -0.025 0.000 1.448 164 I CB 0.130 38.110 38.000 -0.034 0.000 1.133 164 I HN 0.428 nan 8.210 nan 0.000 0.438 165 K N 0.880 121.268 120.400 -0.020 0.000 2.703 165 K HA 0.198 4.518 4.320 0.001 0.000 0.285 165 K C -1.614 174.976 176.600 -0.017 0.000 1.014 165 K CA -0.643 55.636 56.287 -0.014 0.000 0.858 165 K CB 1.234 33.725 32.500 -0.016 0.000 1.467 165 K HN -0.107 nan 8.250 nan 0.000 0.383 166 Q N 1.828 121.625 119.800 -0.005 0.000 2.327 166 Q HA 0.203 4.544 4.340 0.001 0.000 0.254 166 Q C 0.890 176.852 176.000 -0.062 0.000 0.952 166 Q CA -0.049 55.754 55.803 0.001 0.000 0.884 166 Q CB 1.183 29.943 28.738 0.037 0.000 1.224 166 Q HN 0.467 nan 8.270 nan 0.000 0.422 167 R N 1.548 121.968 120.500 -0.133 0.000 2.075 167 R HA -0.005 4.336 4.340 0.001 0.000 0.232 167 R C -0.018 175.883 176.300 -0.665 0.000 1.126 167 R CA 1.128 56.953 56.100 -0.458 0.000 0.963 167 R CB 0.257 30.188 30.300 -0.615 0.000 0.858 167 R HN 0.427 nan 8.270 nan 0.000 0.435 168 F N -0.084 119.923 119.950 0.095 0.000 2.675 168 F HA 0.169 4.697 4.527 0.002 0.000 0.324 168 F C -0.293 175.522 175.800 0.025 0.000 1.106 168 F CA -1.640 56.386 58.000 0.044 0.000 0.970 168 F CB 0.742 39.745 39.000 0.006 0.000 1.385 168 F HN -0.050 nan 8.300 nan 0.000 0.489 169 D N 0.856 121.398 120.400 0.237 0.000 2.455 169 D HA -0.051 4.590 4.640 0.001 0.000 0.241 169 D C 0.712 177.070 176.300 0.098 0.000 1.138 169 D CA -0.114 53.959 54.000 0.121 0.000 0.877 169 D CB 1.272 42.120 40.800 0.081 0.000 1.187 169 D HN 0.536 nan 8.370 nan 0.000 0.451 170 Q N 1.072 120.916 119.800 0.073 0.000 2.404 170 Q HA -0.241 4.100 4.340 0.001 0.000 0.214 170 Q C 0.999 177.021 176.000 0.036 0.000 0.992 170 Q CA 1.583 57.421 55.803 0.058 0.000 0.899 170 Q CB -0.222 28.544 28.738 0.047 0.000 0.921 170 Q HN 0.546 nan 8.270 nan 0.000 0.453 171 D N -1.834 118.581 120.400 0.026 0.000 2.106 171 D HA -0.053 4.587 4.640 0.001 0.000 0.203 171 D C 1.346 177.629 176.300 -0.028 0.000 0.977 171 D CA 1.774 55.775 54.000 0.002 0.000 0.844 171 D CB -0.077 40.723 40.800 0.001 0.000 1.002 171 D HN 0.295 nan 8.370 nan 0.000 0.461 172 T N 1.545 116.073 114.554 -0.044 0.000 2.737 172 T HA -0.154 4.197 4.350 0.001 0.000 0.269 172 T C 2.193 176.794 174.700 -0.165 0.000 1.040 172 T CA 0.954 62.975 62.100 -0.130 0.000 1.142 172 T CB -0.235 68.510 68.868 -0.205 0.000 0.861 172 T HN 0.205 nan 8.240 nan 0.000 0.456 173 I N 1.647 122.154 120.570 -0.105 0.000 2.099 173 I HA -0.232 3.938 4.170 0.001 0.000 0.239 173 I C 2.344 178.406 176.117 -0.092 0.000 1.066 173 I CA 1.605 62.807 61.300 -0.163 0.000 1.324 173 I CB -0.663 37.328 38.000 -0.015 0.000 1.037 173 I HN 0.330 nan 8.210 nan 0.000 0.401 174 N N 0.332 119.018 118.700 -0.023 0.000 2.094 174 N HA -0.235 4.505 4.740 0.001 0.000 0.191 174 N C 1.878 177.384 175.510 -0.008 0.000 1.023 174 N CA 1.159 54.212 53.050 0.006 0.000 0.857 174 N CB -0.137 38.359 38.487 0.014 0.000 1.013 174 N HN 0.463 nan 8.380 nan 0.000 0.426 175 Q N 0.902 120.680 119.800 -0.036 0.000 2.030 175 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 175 Q C 2.305 178.278 176.000 -0.044 0.000 0.986 175 Q CA 1.077 56.858 55.803 -0.037 0.000 0.843 175 Q CB -0.407 28.298 28.738 -0.055 0.000 0.904 175 Q HN 0.446 nan 8.270 nan 0.000 0.420 176 L N 0.618 121.788 121.223 -0.089 0.000 2.081 176 L HA -0.221 4.120 4.340 0.001 0.000 0.212 176 L C 2.346 179.208 176.870 -0.014 0.000 1.080 176 L CA 0.928 55.723 54.840 -0.075 0.000 0.754 176 L CB -0.330 41.620 42.059 -0.181 0.000 0.893 176 L HN 0.254 nan 8.230 nan 0.000 0.433 177 L N -1.091 120.164 121.223 0.053 0.000 2.291 177 L HA -0.162 4.178 4.340 0.001 0.000 0.214 177 L C 2.029 178.937 176.870 0.063 0.000 1.120 177 L CA 0.603 55.533 54.840 0.150 0.000 0.799 177 L CB -0.376 41.785 42.059 0.171 0.000 0.925 177 L HN 0.260 nan 8.230 nan 0.000 0.446 178 D N 0.330 120.741 120.400 0.017 0.000 2.149 178 D HA -0.049 4.592 4.640 0.001 0.000 0.206 178 D C 2.280 178.576 176.300 -0.005 0.000 0.967 178 D CA 0.889 54.899 54.000 0.017 0.000 0.848 178 D CB 0.201 41.014 40.800 0.021 0.000 0.998 178 D HN 0.178 nan 8.370 nan 0.000 0.474 179 I N 0.581 121.135 120.570 -0.026 0.000 2.163 179 I HA -0.241 3.930 4.170 0.001 0.000 0.243 179 I C 0.736 176.745 176.117 -0.179 0.000 1.085 179 I CA 0.910 62.218 61.300 0.014 0.000 1.347 179 I CB -0.307 37.707 38.000 0.024 0.000 1.044 179 I HN -0.013 nan 8.210 nan 0.000 0.408 180 K N 1.004 121.053 120.400 -0.585 0.000 3.257 180 K HA -0.205 4.115 4.320 0.001 0.000 0.270 180 K C 0.830 176.461 176.600 -1.615 0.000 0.984 180 K CA 0.432 55.953 56.287 -1.277 0.000 0.739 180 K CB -1.201 30.961 32.500 -0.562 0.000 1.351 180 K HN 0.699 nan 8.250 nan 0.000 0.463 181 W N 0.024 120.277 121.300 -1.745 0.000 2.325 181 W HA -0.273 4.388 4.660 0.000 0.000 0.299 181 W C 1.174 176.877 176.519 -1.360 0.000 1.215 181 W CA 1.595 57.594 57.345 -2.244 0.000 1.244 181 W CB -1.403 27.059 29.460 -1.664 0.000 1.140 181 W HN 0.569 nan 8.180 nan 0.000 0.523 182 W N 1.904 122.519 121.300 -1.142 0.000 2.480 182 W HA -0.049 4.612 4.660 0.000 0.000 0.257 182 W C 1.192 177.643 176.519 -0.114 0.000 1.235 182 W CA 1.078 58.055 57.345 -0.614 0.000 1.218 182 W CB -1.868 27.207 29.460 -0.642 0.000 1.131 182 W HN -0.214 nan 8.180 nan 0.000 0.606 183 N N -0.673 117.914 118.700 -0.189 0.000 2.336 183 N HA -0.017 4.723 4.740 0.001 0.000 0.189 183 N C -0.142 175.535 175.510 0.278 0.000 1.113 183 N CA 0.150 53.271 53.050 0.119 0.000 0.858 183 N CB -0.297 38.243 38.487 0.089 0.000 0.970 183 N HN 0.035 nan 8.380 nan 0.000 0.471 184 W N 2.044 123.402 121.300 0.096 0.000 2.251 184 W HA 0.358 5.019 4.660 0.001 0.000 0.329 184 W C -1.981 174.623 176.519 0.142 0.000 1.234 184 W CA -2.809 54.593 57.345 0.096 0.000 1.228 184 W CB -0.983 28.527 29.460 0.084 0.000 1.135 184 W HN -0.124 nan 8.180 nan 0.000 0.576 185 P HA -0.005 nan 4.420 nan 0.000 0.265 185 P C 1.268 178.732 177.300 0.274 0.000 1.193 185 P CA 0.173 63.421 63.100 0.248 0.000 0.765 185 P CB 0.658 32.452 31.700 0.156 0.000 0.823 186 I N 2.032 122.767 120.570 0.274 0.000 2.315 186 I HA -0.338 3.832 4.170 0.001 0.000 0.251 186 I C 1.098 177.321 176.117 0.177 0.000 1.125 186 I CA 1.704 63.156 61.300 0.254 0.000 1.392 186 I CB -0.022 38.137 38.000 0.266 0.000 1.065 186 I HN 0.300 nan 8.210 nan 0.000 0.424 187 D N 0.938 121.425 120.400 0.146 0.000 2.126 187 D HA -0.253 4.387 4.640 0.001 0.000 0.190 187 D C 2.093 178.447 176.300 0.090 0.000 1.001 187 D CA 1.937 55.995 54.000 0.098 0.000 0.841 187 D CB -0.329 40.516 40.800 0.075 0.000 0.949 187 D HN 0.446 nan 8.370 nan 0.000 0.446 188 I N 0.227 120.864 120.570 0.110 0.000 2.353 188 I HA -0.170 4.001 4.170 0.001 0.000 0.248 188 I C 2.423 178.648 176.117 0.181 0.000 1.119 188 I CA 0.425 61.783 61.300 0.097 0.000 1.417 188 I CB -0.084 37.943 38.000 0.044 0.000 1.078 188 I HN -0.038 nan 8.210 nan 0.000 0.421 189 I N 0.901 121.630 120.570 0.265 0.000 2.163 189 I HA -0.340 3.831 4.170 0.001 0.000 0.243 189 I C 2.244 178.409 176.117 0.082 0.000 1.085 189 I CA 1.314 62.755 61.300 0.234 0.000 1.347 189 I CB -0.530 37.593 38.000 0.204 0.000 1.044 189 I HN 0.295 nan 8.210 nan 0.000 0.408 190 N N 0.769 119.508 118.700 0.065 0.000 2.242 190 N HA -0.232 4.508 4.740 0.001 0.000 0.191 190 N C 1.526 177.039 175.510 0.005 0.000 1.005 190 N CA 1.352 54.415 53.050 0.022 0.000 0.877 190 N CB -0.208 38.301 38.487 0.037 0.000 0.983 190 N HN 0.498 nan 8.380 nan 0.000 0.439 191 E N -0.381 119.830 120.200 0.019 0.000 2.442 191 E HA 0.065 4.416 4.350 0.001 0.000 0.195 191 E C 0.229 176.821 176.600 -0.013 0.000 1.030 191 E CA 0.334 56.734 56.400 0.001 0.000 0.869 191 E CB 0.107 29.808 29.700 0.001 0.000 0.857 191 E HN 0.471 nan 8.360 nan 0.000 0.505 192 N N 0.464 119.158 118.700 -0.010 0.000 2.197 192 N HA 0.164 4.905 4.740 0.001 0.000 0.228 192 N C 1.499 176.927 175.510 -0.136 0.000 1.212 192 N CA -0.018 53.005 53.050 -0.045 0.000 0.883 192 N CB 0.766 39.269 38.487 0.026 0.000 1.107 192 N HN 0.103 nan 8.380 nan 0.000 0.519 193 I N 1.103 121.586 120.570 -0.145 0.000 2.290 193 I HA -0.303 3.868 4.170 0.001 0.000 0.253 193 I C 1.768 177.758 176.117 -0.211 0.000 1.112 193 I CA 1.530 62.702 61.300 -0.213 0.000 1.377 193 I CB -0.031 37.880 38.000 -0.150 0.000 1.060 193 I HN 0.075 nan 8.210 nan 0.000 0.428 194 D N 0.457 120.768 120.400 -0.149 0.000 2.249 194 D HA -0.075 4.565 4.640 0.001 0.000 0.205 194 D C 1.987 178.200 176.300 -0.145 0.000 0.962 194 D CA 0.734 54.656 54.000 -0.131 0.000 0.860 194 D CB 0.185 40.932 40.800 -0.089 0.000 0.955 194 D HN 0.390 nan 8.370 nan 0.000 0.505 195 K N 0.237 120.545 120.400 -0.153 0.000 2.366 195 K HA 0.037 4.358 4.320 0.001 0.000 0.198 195 K C 1.992 178.451 176.600 -0.236 0.000 1.044 195 K CA 0.271 56.467 56.287 -0.152 0.000 0.973 195 K CB 0.584 33.019 32.500 -0.108 0.000 0.767 195 K HN 0.187 nan 8.250 nan 0.000 0.475 196 I N 0.833 121.191 120.570 -0.353 0.000 2.584 196 I HA -0.156 4.015 4.170 0.001 0.000 0.255 196 I C 1.969 177.844 176.117 -0.403 0.000 1.145 196 I CA 0.671 61.622 61.300 -0.582 0.000 1.462 196 I CB 0.063 37.449 38.000 -1.022 0.000 1.102 196 I HN 0.018 nan 8.210 nan 0.000 0.433 197 L N 0.623 121.679 121.223 -0.279 0.000 2.240 197 L HA -0.119 4.221 4.340 0.001 0.000 0.211 197 L C 1.454 178.268 176.870 -0.094 0.000 1.106 197 L CA 0.928 55.671 54.840 -0.162 0.000 0.793 197 L CB -0.351 41.629 42.059 -0.133 0.000 0.927 197 L HN 0.404 nan 8.230 nan 0.000 0.446 198 D N -2.967 117.366 120.400 -0.111 0.000 2.440 198 D HA -0.035 4.606 4.640 0.001 0.000 0.216 198 D C 0.520 176.753 176.300 -0.112 0.000 1.150 198 D CA -0.205 53.749 54.000 -0.077 0.000 0.832 198 D CB -0.023 40.738 40.800 -0.065 0.000 0.992 198 D HN -0.015 nan 8.370 nan 0.000 0.502 199 N N -0.188 118.416 118.700 -0.160 0.000 2.900 199 N HA -0.260 4.480 4.740 0.001 0.000 0.240 199 N C 1.139 176.542 175.510 -0.177 0.000 0.953 199 N CA 1.295 54.218 53.050 -0.212 0.000 0.950 199 N CB -1.763 36.532 38.487 -0.319 0.000 1.102 199 N HN 0.396 nan 8.380 nan 0.000 0.593 200 S N -0.916 114.702 115.700 -0.137 0.000 2.419 200 S HA -0.120 4.350 4.470 0.001 0.000 0.233 200 S C 2.036 176.580 174.600 -0.093 0.000 1.016 200 S CA 1.236 59.374 58.200 -0.103 0.000 0.974 200 S CB -0.579 62.571 63.200 -0.083 0.000 0.786 200 S HN 0.369 nan 8.310 nan 0.000 0.492 201 I N 1.835 122.339 120.570 -0.110 0.000 2.479 201 I HA -0.134 4.037 4.170 0.001 0.000 0.258 201 I C 2.364 178.462 176.117 -0.032 0.000 1.165 201 I CA 1.174 62.435 61.300 -0.064 0.000 1.422 201 I CB -1.471 36.464 38.000 -0.109 0.000 1.087 201 I HN 0.611 nan 8.210 nan 0.000 0.441 202 I N -0.267 120.259 120.570 -0.073 0.000 2.614 202 I HA -0.118 4.052 4.170 0.001 0.000 0.258 202 I C 2.599 178.692 176.117 -0.041 0.000 1.189 202 I CA 1.317 62.580 61.300 -0.061 0.000 1.462 202 I CB -1.753 36.183 38.000 -0.108 0.000 1.092 202 I HN 0.464 nan 8.210 nan 0.000 0.442 203 R N -0.045 120.430 120.500 -0.043 0.000 2.057 203 R HA -0.039 4.301 4.340 0.001 0.000 0.224 203 R C 2.428 178.715 176.300 -0.022 0.000 1.136 203 R CA 0.992 57.071 56.100 -0.034 0.000 0.968 203 R CB -0.325 29.952 30.300 -0.039 0.000 0.863 203 R HN 0.422 nan 8.270 nan 0.000 0.433 204 E N 1.117 121.305 120.200 -0.019 0.000 2.068 204 E HA -0.249 4.102 4.350 0.001 0.000 0.207 204 E C 2.287 178.880 176.600 -0.011 0.000 1.032 204 E CA 1.948 58.339 56.400 -0.015 0.000 0.839 204 E CB -0.883 28.813 29.700 -0.005 0.000 0.758 204 E HN 0.376 nan 8.360 nan 0.000 0.457 205 V N 1.819 121.743 119.914 0.017 0.000 2.764 205 V HA -0.143 3.978 4.120 0.001 0.000 0.261 205 V C 1.653 177.746 176.094 -0.002 0.000 1.108 205 V CA 2.508 64.822 62.300 0.024 0.000 1.129 205 V CB -1.178 30.692 31.823 0.078 0.000 0.701 205 V HN 0.180 nan 8.190 nan 0.000 0.495 206 I N 0.000 120.564 120.570 -0.009 0.000 2.984 206 I HA 0.000 4.171 4.170 0.001 0.000 0.288 206 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 206 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494