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 2ey1_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDVVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.679 176.600 0.132 0.000 0.988 6 K CA 0.000 56.332 56.287 0.075 0.000 0.838 6 K CB 0.000 32.536 32.500 0.059 0.000 1.064 7 L N 2.055 123.361 121.223 0.138 0.000 2.467 7 L HA 0.234 4.572 4.340 -0.004 0.000 0.270 7 L C 0.447 177.456 176.870 0.231 0.000 1.205 7 L CA -0.185 54.771 54.840 0.193 0.000 0.828 7 L CB -0.077 42.079 42.059 0.161 0.000 1.101 7 L HN 0.655 nan 8.230 nan 0.000 0.479 8 H N 0.370 119.509 119.070 0.115 0.000 2.851 8 H HA 0.462 5.016 4.556 -0.005 0.000 0.372 8 H C -1.415 173.970 175.328 0.095 0.000 1.158 8 H CA -1.200 54.898 56.048 0.083 0.000 1.159 8 H CB 1.312 31.123 29.762 0.081 0.000 1.757 8 H HN 0.456 nan 8.280 nan 0.000 0.546 9 K N 1.967 122.360 120.400 -0.013 0.000 2.218 9 K HA 0.292 4.609 4.320 -0.004 0.000 0.276 9 K C -0.367 176.240 176.600 0.011 0.000 1.022 9 K CA -0.307 55.935 56.287 -0.074 0.000 0.946 9 K CB 1.172 33.584 32.500 -0.147 0.000 1.000 9 K HN 0.614 nan 8.250 nan 0.000 0.468 10 E N 2.506 122.718 120.200 0.019 0.000 2.343 10 E HA 0.315 4.662 4.350 -0.004 0.000 0.270 10 E C -2.577 174.089 176.600 0.110 0.000 0.895 10 E CA -2.326 54.153 56.400 0.132 0.000 0.767 10 E CB 1.897 31.766 29.700 0.283 0.000 1.248 10 E HN 0.322 nan 8.360 nan 0.000 0.440 11 P HA 0.288 nan 4.420 nan 0.000 0.274 11 P C -1.308 176.071 177.300 0.131 0.000 1.231 11 P CA -0.208 62.944 63.100 0.087 0.000 0.790 11 P CB 1.111 32.852 31.700 0.067 0.000 0.951 12 A N 1.405 124.273 122.820 0.080 0.000 2.593 12 A HA 0.770 5.087 4.320 -0.004 0.000 0.290 12 A C -1.064 176.545 177.584 0.042 0.000 1.126 12 A CA -0.438 51.652 52.037 0.089 0.000 0.695 12 A CB 1.100 20.109 19.000 0.015 0.000 1.290 12 A HN 0.408 nan 8.150 nan 0.000 0.414 13 T N 1.221 115.806 114.554 0.052 0.000 2.848 13 T HA 0.478 4.825 4.350 -0.004 0.000 0.285 13 T C -0.528 174.190 174.700 0.030 0.000 0.995 13 T CA -0.356 61.764 62.100 0.034 0.000 0.970 13 T CB 1.152 70.043 68.868 0.039 0.000 0.976 13 T HN 0.808 nan 8.240 nan 0.000 0.441 14 L N 4.215 125.445 121.223 0.013 0.000 2.499 14 L HA 0.274 4.612 4.340 -0.004 0.000 0.273 14 L C 0.479 177.365 176.870 0.028 0.000 1.195 14 L CA 0.701 55.548 54.840 0.012 0.000 0.882 14 L CB -0.152 41.907 42.059 0.000 0.000 1.133 14 L HN 0.754 nan 8.230 nan 0.000 0.483 15 I N 2.905 123.499 120.570 0.040 0.000 2.900 15 I HA 0.191 4.358 4.170 -0.004 0.000 0.251 15 I C 0.460 176.596 176.117 0.032 0.000 1.102 15 I CA 0.090 61.415 61.300 0.042 0.000 1.457 15 I CB 0.064 38.098 38.000 0.057 0.000 1.285 15 I HN 0.577 nan 8.210 nan 0.000 0.459 16 K N 0.982 121.403 120.400 0.035 0.000 2.569 16 K HA 0.573 4.890 4.320 -0.004 0.000 0.259 16 K C -1.711 174.905 176.600 0.027 0.000 0.932 16 K CA -0.600 55.703 56.287 0.027 0.000 0.833 16 K CB 2.019 34.535 32.500 0.028 0.000 1.340 16 K HN 0.039 nan 8.250 nan 0.000 0.429 17 A N 4.349 127.181 122.820 0.019 0.000 2.331 17 A HA 0.446 4.764 4.320 -0.004 0.000 0.283 17 A C 0.543 178.140 177.584 0.021 0.000 1.142 17 A CA -0.433 51.616 52.037 0.020 0.000 0.812 17 A CB 0.077 19.085 19.000 0.015 0.000 1.074 17 A HN 0.776 nan 8.150 nan 0.000 0.497 18 I N 0.127 120.711 120.570 0.024 0.000 3.445 18 I HA 0.176 4.343 4.170 -0.004 0.000 0.288 18 I C 0.368 176.494 176.117 0.015 0.000 1.198 18 I CA 0.540 61.850 61.300 0.017 0.000 1.417 18 I CB 0.357 38.366 38.000 0.015 0.000 1.205 18 I HN 0.619 nan 8.210 nan 0.000 0.448 19 D N -1.482 118.930 120.400 0.020 0.000 2.768 19 D HA 0.264 4.901 4.640 -0.004 0.000 0.327 19 D C 0.667 176.987 176.300 0.033 0.000 1.302 19 D CA 0.152 54.166 54.000 0.022 0.000 0.897 19 D CB 0.856 41.664 40.800 0.013 0.000 1.420 19 D HN -0.056 nan 8.370 nan 0.000 0.494 20 G N -0.207 108.615 108.800 0.036 0.000 2.442 20 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.219 20 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.219 20 G C 0.703 175.626 174.900 0.038 0.000 1.141 20 G CA 1.680 46.807 45.100 0.045 0.000 0.763 20 G HN 0.557 nan 8.290 nan 0.000 0.554 21 D N -1.135 119.280 120.400 0.026 0.000 2.469 21 D HA 0.184 4.821 4.640 -0.004 0.000 0.215 21 D C 0.153 176.468 176.300 0.024 0.000 1.154 21 D CA -0.235 53.779 54.000 0.022 0.000 0.832 21 D CB 0.299 41.109 40.800 0.017 0.000 1.008 21 D HN 0.133 nan 8.370 nan 0.000 0.506 22 V N 0.619 120.549 119.914 0.026 0.000 2.638 22 V HA 0.546 4.664 4.120 -0.004 0.000 0.306 22 V C -0.653 175.468 176.094 0.045 0.000 1.052 22 V CA -0.856 61.466 62.300 0.036 0.000 0.885 22 V CB 2.446 34.278 31.823 0.015 0.000 0.999 22 V HN -0.034 nan 8.190 nan 0.000 0.424 23 V N 4.092 124.049 119.914 0.072 0.000 2.760 23 V HA 0.484 4.601 4.120 -0.004 0.000 0.309 23 V C -0.418 175.753 176.094 0.127 0.000 1.077 23 V CA -1.109 61.233 62.300 0.069 0.000 0.910 23 V CB 2.361 34.201 31.823 0.029 0.000 1.008 23 V HN 0.802 nan 8.190 nan 0.000 0.424 24 K N 4.447 124.910 120.400 0.106 0.000 2.211 24 K HA 0.743 5.060 4.320 -0.004 0.000 0.275 24 K C -1.229 175.453 176.600 0.137 0.000 1.024 24 K CA -0.314 56.057 56.287 0.139 0.000 0.887 24 K CB 1.221 33.776 32.500 0.092 0.000 1.084 24 K HN 0.465 nan 8.250 nan 0.000 0.463 25 L N 2.615 123.968 121.223 0.217 0.000 2.354 25 L HA 0.493 4.830 4.340 -0.004 0.000 0.264 25 L C -0.566 176.436 176.870 0.219 0.000 1.008 25 L CA -1.338 53.599 54.840 0.161 0.000 0.819 25 L CB 1.789 43.871 42.059 0.039 0.000 1.339 25 L HN 0.474 nan 8.230 nan 0.000 0.420 26 M N 2.720 122.418 119.600 0.163 0.000 2.108 26 M HA 0.258 4.735 4.480 -0.004 0.000 0.347 26 M C -1.387 175.058 176.300 0.242 0.000 1.326 26 M CA 0.014 55.418 55.300 0.173 0.000 1.126 26 M CB 0.001 32.662 32.600 0.102 0.000 1.606 26 M HN 0.344 nan 8.290 nan 0.000 0.462 27 Y N 4.847 125.243 120.300 0.160 0.000 2.338 27 Y HA 0.383 4.931 4.550 -0.004 0.000 0.333 27 Y C -0.154 175.840 175.900 0.157 0.000 0.968 27 Y CA -1.013 57.200 58.100 0.188 0.000 1.123 27 Y CB 0.968 39.645 38.460 0.362 0.000 1.165 27 Y HN 0.790 nan 8.280 nan 0.000 0.452 28 K N 4.992 125.138 120.400 -0.424 0.000 3.156 28 K HA -0.240 4.077 4.320 -0.004 0.000 0.266 28 K C 0.860 177.378 176.600 -0.137 0.000 0.966 28 K CA 1.085 57.161 56.287 -0.351 0.000 0.719 28 K CB -1.637 30.512 32.500 -0.586 0.000 1.333 28 K HN 1.391 nan 8.250 nan 0.000 0.468 29 G N -0.440 108.332 108.800 -0.047 0.000 2.162 29 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.260 29 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.260 29 G C -0.187 174.727 174.900 0.024 0.000 0.976 29 G CA 0.672 45.769 45.100 -0.004 0.000 0.655 29 G HN 0.364 nan 8.290 nan 0.000 0.533 30 Q N 0.383 120.214 119.800 0.051 0.000 2.340 30 Q HA 0.563 4.901 4.340 -0.004 0.000 0.268 30 Q C -2.460 173.621 176.000 0.135 0.000 1.031 30 Q CA -2.143 53.709 55.803 0.082 0.000 0.804 30 Q CB 2.830 31.617 28.738 0.082 0.000 1.286 30 Q HN 0.203 nan 8.270 nan 0.000 0.448 31 P HA 0.151 nan 4.420 nan 0.000 0.271 31 P C -1.038 176.340 177.300 0.130 0.000 1.220 31 P CA -0.027 63.145 63.100 0.120 0.000 0.768 31 P CB 0.661 32.409 31.700 0.080 0.000 0.848 32 M N 1.973 121.675 119.600 0.171 0.000 2.421 32 M HA 0.300 4.778 4.480 -0.004 0.000 0.287 32 M C -0.994 175.373 176.300 0.111 0.000 1.183 32 M CA -0.288 55.075 55.300 0.106 0.000 0.916 32 M CB 2.425 35.088 32.600 0.105 0.000 1.701 32 M HN 0.080 nan 8.290 nan 0.000 0.470 33 T N 3.547 118.099 114.554 -0.003 0.000 2.806 33 T HA 0.557 4.905 4.350 -0.004 0.000 0.290 33 T C -1.188 173.460 174.700 -0.088 0.000 0.966 33 T CA 0.079 62.196 62.100 0.027 0.000 1.060 33 T CB 0.187 69.059 68.868 0.007 0.000 0.927 33 T HN 0.325 nan 8.240 nan 0.000 0.485 34 F N 2.040 121.985 119.950 -0.010 0.000 2.495 34 F HA 0.601 5.125 4.527 -0.005 0.000 0.327 34 F C 0.379 176.156 175.800 -0.039 0.000 1.103 34 F CA -1.199 56.777 58.000 -0.040 0.000 0.949 34 F CB 1.719 40.663 39.000 -0.094 0.000 1.142 34 F HN 0.287 nan 8.300 nan 0.000 0.457 35 R N 3.602 124.165 120.500 0.105 0.000 2.294 35 R HA 0.522 4.859 4.340 -0.004 0.000 0.319 35 R C -1.422 174.905 176.300 0.045 0.000 0.984 35 R CA -0.390 55.744 56.100 0.058 0.000 0.861 35 R CB 0.562 30.882 30.300 0.033 0.000 1.104 35 R HN 0.735 nan 8.270 nan 0.000 0.451 36 L N 5.695 126.932 121.223 0.023 0.000 2.462 36 L HA 0.134 4.471 4.340 -0.004 0.000 0.272 36 L C 0.349 177.196 176.870 -0.039 0.000 1.166 36 L CA -0.099 54.731 54.840 -0.015 0.000 0.880 36 L CB 0.319 42.376 42.059 -0.004 0.000 1.142 36 L HN 0.564 nan 8.230 nan 0.000 0.473 37 L N 5.283 126.426 121.223 -0.134 0.000 2.456 37 L HA 0.009 4.347 4.340 -0.004 0.000 0.272 37 L C 1.047 177.904 176.870 -0.022 0.000 1.189 37 L CA 0.128 54.870 54.840 -0.165 0.000 0.846 37 L CB 0.459 42.199 42.059 -0.531 0.000 1.111 37 L HN 0.672 nan 8.230 nan 0.000 0.475 38 L N 2.087 123.329 121.223 0.032 0.000 4.759 38 L HA -0.188 4.149 4.340 -0.004 0.000 0.419 38 L C -0.355 176.555 176.870 0.067 0.000 1.093 38 L CA 0.315 55.200 54.840 0.076 0.000 1.037 38 L CB -1.753 40.400 42.059 0.156 0.000 2.095 38 L HN 0.544 nan 8.230 nan 0.000 0.739 39 V N -4.328 115.617 119.914 0.052 0.000 2.789 39 V HA 0.815 4.933 4.120 -0.004 0.000 0.311 39 V C -0.540 175.577 176.094 0.038 0.000 1.073 39 V CA -0.767 61.558 62.300 0.042 0.000 0.921 39 V CB 2.621 34.459 31.823 0.024 0.000 1.009 39 V HN 0.037 nan 8.190 nan 0.000 0.426 40 D N 2.844 123.265 120.400 0.035 0.000 2.381 40 D HA 0.605 5.242 4.640 -0.004 0.000 0.235 40 D C 0.237 176.536 176.300 -0.001 0.000 1.068 40 D CA 0.115 54.132 54.000 0.028 0.000 0.832 40 D CB 1.980 42.805 40.800 0.042 0.000 1.101 40 D HN 1.034 nan 8.370 nan 0.000 0.515 41 T N -0.344 114.209 114.554 -0.002 0.000 2.928 41 T HA 0.644 4.992 4.350 -0.004 0.000 0.284 41 T C -2.467 172.231 174.700 -0.004 0.000 1.008 41 T CA -1.960 60.127 62.100 -0.021 0.000 1.057 41 T CB 1.586 70.447 68.868 -0.012 0.000 1.018 41 T HN 0.016 nan 8.240 nan 0.000 0.493 42 P HA 0.256 nan 4.420 nan 0.000 0.269 42 P C -0.513 176.807 177.300 0.033 0.000 1.209 42 P CA -0.169 62.937 63.100 0.009 0.000 0.776 42 P CB 0.594 32.303 31.700 0.015 0.000 0.876 43 E N -0.264 119.971 120.200 0.057 0.000 2.281 43 E HA 0.317 4.665 4.350 -0.004 0.000 0.262 43 E C 0.724 177.356 176.600 0.054 0.000 0.933 43 E CA -0.617 55.822 56.400 0.064 0.000 0.809 43 E CB 1.204 30.964 29.700 0.100 0.000 1.242 43 E HN 0.435 nan 8.360 nan 0.000 0.418 44 T N -2.008 112.570 114.554 0.039 0.000 3.015 44 T HA 0.131 4.479 4.350 -0.004 0.000 0.250 44 T C 0.770 175.489 174.700 0.031 0.000 1.057 44 T CA 0.068 62.184 62.100 0.028 0.000 1.066 44 T CB 0.086 68.964 68.868 0.018 0.000 0.959 44 T HN 0.177 nan 8.240 nan 0.000 0.488 45 K N 1.816 122.234 120.400 0.030 0.000 3.174 45 K HA 0.227 4.544 4.320 -0.004 0.000 0.207 45 K C -0.395 176.212 176.600 0.012 0.000 1.190 45 K CA -0.495 55.800 56.287 0.012 0.000 1.054 45 K CB 0.195 32.685 32.500 -0.016 0.000 1.154 45 K HN 0.400 nan 8.250 nan 0.000 0.495 46 H N 1.311 120.366 119.070 -0.025 0.000 2.722 46 H HA 0.062 4.615 4.556 -0.005 0.000 0.328 46 H C -1.832 173.480 175.328 -0.026 0.000 1.067 46 H CA -1.585 54.447 56.048 -0.026 0.000 1.447 46 H CB 1.373 31.122 29.762 -0.021 0.000 1.469 46 H HN 0.069 nan 8.280 nan 0.000 0.544 47 P HA -0.174 nan 4.420 nan 0.000 0.214 47 P C 0.816 178.145 177.300 0.048 0.000 1.163 47 P CA 2.144 65.162 63.100 -0.135 0.000 0.889 47 P CB 0.335 31.898 31.700 -0.228 0.000 0.790 48 K N -1.683 118.849 120.400 0.220 0.000 2.242 48 K HA 0.081 4.399 4.320 -0.004 0.000 0.200 48 K C 1.932 178.636 176.600 0.173 0.000 1.050 48 K CA 0.669 57.074 56.287 0.197 0.000 0.981 48 K CB -0.048 32.564 32.500 0.186 0.000 0.795 48 K HN -0.119 nan 8.250 nan 0.000 0.477 49 K N 0.341 120.901 120.400 0.265 0.000 2.276 49 K HA 0.152 4.470 4.320 -0.004 0.000 0.198 49 K C 0.979 177.596 176.600 0.029 0.000 1.052 49 K CA 0.953 57.239 56.287 -0.002 0.000 0.984 49 K CB 0.265 32.549 32.500 -0.359 0.000 0.836 49 K HN 0.343 nan 8.250 nan 0.000 0.490 50 G N -0.091 108.770 108.800 0.101 0.000 2.596 50 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.258 50 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.258 50 G C -0.847 174.079 174.900 0.044 0.000 1.207 50 G CA -0.136 44.997 45.100 0.054 0.000 0.954 50 G HN 0.054 nan 8.290 nan 0.000 0.551 51 V N 2.910 122.828 119.914 0.007 0.000 2.322 51 V HA 0.432 4.549 4.120 -0.004 0.000 0.258 51 V C 0.587 176.662 176.094 -0.031 0.000 1.074 51 V CA 0.022 62.319 62.300 -0.006 0.000 0.909 51 V CB 0.343 32.157 31.823 -0.015 0.000 1.090 51 V HN 0.611 nan 8.190 nan 0.000 0.486 52 E N 2.864 123.045 120.200 -0.032 0.000 2.342 52 E HA 0.317 4.664 4.350 -0.004 0.000 0.257 52 E C -0.104 176.461 176.600 -0.059 0.000 1.150 52 E CA -0.980 55.384 56.400 -0.060 0.000 0.926 52 E CB 1.165 30.822 29.700 -0.071 0.000 1.074 52 E HN 0.487 nan 8.360 nan 0.000 0.449 53 K N 0.824 121.175 120.400 -0.081 0.000 2.436 53 K HA -0.108 4.209 4.320 -0.004 0.000 0.282 53 K C -0.984 175.587 176.600 -0.049 0.000 1.044 53 K CA 0.428 56.623 56.287 -0.152 0.000 1.028 53 K CB -0.126 32.276 32.500 -0.163 0.000 0.919 53 K HN 0.576 nan 8.250 nan 0.000 0.474 54 Y N 0.612 120.870 120.300 -0.070 0.000 4.936 54 Y HA -0.277 4.271 4.550 -0.003 0.000 0.260 54 Y C 1.401 177.265 175.900 -0.059 0.000 0.928 54 Y CA 0.993 59.050 58.100 -0.073 0.000 1.869 54 Y CB -1.993 36.400 38.460 -0.112 0.000 1.344 54 Y HN 0.873 nan 8.280 nan 0.000 0.521 55 G N 0.135 108.969 108.800 0.057 0.000 2.459 55 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.217 55 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.217 55 G C -0.497 174.424 174.900 0.036 0.000 1.183 55 G CA 1.667 46.788 45.100 0.036 0.000 0.776 55 G HN 0.397 nan 8.290 nan 0.000 0.552 56 P HA -0.009 nan 4.420 nan 0.000 0.217 56 P C 1.481 178.812 177.300 0.052 0.000 1.150 56 P CA 1.297 64.413 63.100 0.025 0.000 0.832 56 P CB 0.079 31.781 31.700 0.003 0.000 0.787 57 E N -0.218 120.024 120.200 0.070 0.000 2.051 57 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 57 E C 2.180 178.848 176.600 0.112 0.000 0.991 57 E CA 1.600 58.064 56.400 0.107 0.000 0.799 57 E CB -1.299 28.499 29.700 0.163 0.000 0.748 57 E HN 0.102 nan 8.360 nan 0.000 0.449 58 A N 0.330 123.196 122.820 0.077 0.000 1.902 58 A HA -0.229 4.089 4.320 -0.004 0.000 0.217 58 A C 2.333 179.981 177.584 0.106 0.000 1.181 58 A CA 2.051 54.117 52.037 0.048 0.000 0.623 58 A CB -0.909 18.092 19.000 0.003 0.000 0.818 58 A HN 0.267 nan 8.150 nan 0.000 0.443 59 S N -0.447 115.302 115.700 0.081 0.000 2.383 59 S HA 0.001 4.468 4.470 -0.004 0.000 0.227 59 S C 2.135 176.788 174.600 0.088 0.000 1.026 59 S CA 1.486 59.730 58.200 0.074 0.000 0.981 59 S CB -0.454 62.774 63.200 0.047 0.000 0.818 59 S HN 0.820 nan 8.310 nan 0.000 0.472 60 A N 0.276 123.154 122.820 0.095 0.000 1.969 60 A HA 0.061 4.378 4.320 -0.004 0.000 0.218 60 A C 1.926 179.576 177.584 0.110 0.000 1.169 60 A CA 1.298 53.385 52.037 0.083 0.000 0.635 60 A CB -0.946 18.098 19.000 0.073 0.000 0.810 60 A HN 0.671 nan 8.150 nan 0.000 0.445 61 F N 1.202 121.154 119.950 0.005 0.000 2.075 61 F HA -0.143 4.382 4.527 -0.004 0.000 0.297 61 F C 2.516 178.312 175.800 -0.007 0.000 1.113 61 F CA 2.318 60.318 58.000 -0.001 0.000 1.218 61 F CB -0.608 38.391 39.000 -0.002 0.000 0.984 61 F HN 0.196 nan 8.300 nan 0.000 0.472 62 T N 0.650 115.355 114.554 0.253 0.000 2.720 62 T HA -0.262 4.085 4.350 -0.004 0.000 0.268 62 T C 1.995 176.699 174.700 0.007 0.000 1.037 62 T CA 1.817 63.990 62.100 0.121 0.000 1.144 62 T CB -0.367 68.572 68.868 0.118 0.000 0.864 62 T HN 0.257 nan 8.240 nan 0.000 0.444 63 K N 0.730 121.139 120.400 0.014 0.000 2.009 63 K HA -0.177 4.140 4.320 -0.004 0.000 0.210 63 K C 2.214 178.786 176.600 -0.047 0.000 1.049 63 K CA 1.243 57.525 56.287 -0.010 0.000 0.929 63 K CB 0.008 32.511 32.500 0.006 0.000 0.714 63 K HN -0.024 nan 8.250 nan 0.000 0.440 64 K N 0.802 121.155 120.400 -0.077 0.000 2.063 64 K HA -0.153 4.165 4.320 -0.004 0.000 0.208 64 K C 2.030 178.543 176.600 -0.145 0.000 1.048 64 K CA 1.671 57.892 56.287 -0.110 0.000 0.928 64 K CB -0.446 31.969 32.500 -0.142 0.000 0.713 64 K HN 0.332 nan 8.250 nan 0.000 0.442 65 M N 0.633 120.102 119.600 -0.218 0.000 2.117 65 M HA -0.173 4.304 4.480 -0.004 0.000 0.262 65 M C 1.832 178.066 176.300 -0.111 0.000 1.065 65 M CA 1.684 56.858 55.300 -0.209 0.000 1.114 65 M CB 0.067 32.496 32.600 -0.284 0.000 1.361 65 M HN 0.012 nan 8.290 nan 0.000 0.408 66 V N -3.191 116.675 119.914 -0.080 0.000 2.649 66 V HA -0.052 4.065 4.120 -0.004 0.000 0.248 66 V C 1.636 177.705 176.094 -0.041 0.000 1.054 66 V CA 1.468 63.737 62.300 -0.051 0.000 1.073 66 V CB -1.061 30.738 31.823 -0.039 0.000 0.699 66 V HN 0.472 nan 8.190 nan 0.000 0.463 67 E N 1.203 121.378 120.200 -0.042 0.000 2.152 67 E HA -0.091 4.257 4.350 -0.004 0.000 0.192 67 E C 1.428 178.009 176.600 -0.032 0.000 0.983 67 E CA 1.163 57.544 56.400 -0.030 0.000 0.818 67 E CB -0.120 29.564 29.700 -0.027 0.000 0.758 67 E HN 0.617 nan 8.360 nan 0.000 0.467 68 N N 0.364 119.038 118.700 -0.044 0.000 2.322 68 N HA 0.075 4.812 4.740 -0.004 0.000 0.194 68 N C -0.238 175.250 175.510 -0.036 0.000 1.126 68 N CA 0.075 53.100 53.050 -0.042 0.000 0.845 68 N CB 0.580 39.034 38.487 -0.056 0.000 0.976 68 N HN 0.002 nan 8.380 nan 0.000 0.475 69 A N 0.797 123.597 122.820 -0.033 0.000 2.322 69 A HA 0.239 4.556 4.320 -0.004 0.000 0.269 69 A C 1.220 178.796 177.584 -0.015 0.000 1.094 69 A CA -0.363 51.660 52.037 -0.024 0.000 0.807 69 A CB 1.030 20.017 19.000 -0.022 0.000 1.047 69 A HN 0.038 nan 8.150 nan 0.000 0.487 70 K N 0.433 120.828 120.400 -0.010 0.000 2.076 70 K HA -0.004 4.313 4.320 -0.004 0.000 0.204 70 K C -0.018 176.581 176.600 -0.001 0.000 1.051 70 K CA 1.119 57.403 56.287 -0.005 0.000 0.949 70 K CB -0.027 32.470 32.500 -0.004 0.000 0.726 70 K HN 0.579 nan 8.250 nan 0.000 0.443 71 K N 0.801 121.201 120.400 0.001 0.000 2.482 71 K HA 0.378 4.696 4.320 -0.004 0.000 0.251 71 K C -1.088 175.516 176.600 0.007 0.000 0.936 71 K CA -0.501 55.789 56.287 0.005 0.000 0.791 71 K CB 2.219 34.722 32.500 0.006 0.000 1.213 71 K HN -0.138 nan 8.250 nan 0.000 0.428 72 I N 2.549 123.121 120.570 0.003 0.000 2.441 72 I HA 0.369 4.536 4.170 -0.004 0.000 0.295 72 I C -0.242 175.875 176.117 -0.000 0.000 0.994 72 I CA -0.549 60.749 61.300 -0.003 0.000 1.144 72 I CB 1.815 39.797 38.000 -0.030 0.000 1.314 72 I HN 0.666 nan 8.210 nan 0.000 0.445 73 E N 3.815 124.026 120.200 0.018 0.000 2.317 73 E HA 0.612 4.959 4.350 -0.004 0.000 0.270 73 E C -1.093 175.499 176.600 -0.013 0.000 0.885 73 E CA -0.763 55.643 56.400 0.010 0.000 0.760 73 E CB 3.271 32.972 29.700 0.003 0.000 1.227 73 E HN 0.432 nan 8.360 nan 0.000 0.434 74 V N -1.021 118.823 119.914 -0.117 0.000 2.715 74 V HA 0.636 4.754 4.120 -0.004 0.000 0.310 74 V C -0.535 175.454 176.094 -0.174 0.000 1.054 74 V CA -0.670 61.464 62.300 -0.277 0.000 0.928 74 V CB 1.803 33.192 31.823 -0.722 0.000 1.007 74 V HN 0.791 nan 8.190 nan 0.000 0.437 75 E N 2.517 122.651 120.200 -0.109 0.000 2.279 75 E HA 0.475 4.822 4.350 -0.004 0.000 0.252 75 E C -1.582 175.018 176.600 -0.000 0.000 0.894 75 E CA -0.622 55.805 56.400 0.045 0.000 0.785 75 E CB 1.215 31.145 29.700 0.384 0.000 1.237 75 E HN 0.667 nan 8.360 nan 0.000 0.418 76 F N 2.002 121.982 119.950 0.050 0.000 2.410 76 F HA 0.159 4.683 4.527 -0.005 0.000 0.334 76 F C 1.352 177.221 175.800 0.115 0.000 1.134 76 F CA 0.091 58.120 58.000 0.048 0.000 1.227 76 F CB 0.526 39.542 39.000 0.026 0.000 1.194 76 F HN 0.461 nan 8.300 nan 0.000 0.571 77 D N 0.545 121.111 120.400 0.275 0.000 2.507 77 D HA 0.189 4.827 4.640 -0.004 0.000 0.280 77 D C 0.683 177.087 176.300 0.173 0.000 1.219 77 D CA -0.209 53.930 54.000 0.232 0.000 1.085 77 D CB 0.921 41.823 40.800 0.170 0.000 1.134 77 D HN 0.430 nan 8.370 nan 0.000 0.583 78 K N -0.596 119.877 120.400 0.122 0.000 2.400 78 K HA 0.207 4.524 4.320 -0.004 0.000 0.194 78 K C 1.058 177.697 176.600 0.065 0.000 1.033 78 K CA -0.000 56.339 56.287 0.088 0.000 1.021 78 K CB 0.472 33.011 32.500 0.066 0.000 0.808 78 K HN 0.275 nan 8.250 nan 0.000 0.505 79 G N 0.638 109.476 108.800 0.063 0.000 2.945 79 G HA2 0.113 4.070 3.960 -0.004 0.000 0.156 79 G HA3 0.113 4.070 3.960 -0.004 0.000 0.156 79 G C -0.868 174.048 174.900 0.026 0.000 1.375 79 G CA -0.612 44.512 45.100 0.040 0.000 1.039 79 G HN 0.041 nan 8.290 nan 0.000 0.586 80 Q N 0.094 119.901 119.800 0.012 0.000 2.315 80 Q HA 0.232 4.569 4.340 -0.004 0.000 0.289 80 Q C 1.036 177.043 176.000 0.012 0.000 1.044 80 Q CA 0.423 56.221 55.803 -0.008 0.000 0.920 80 Q CB 0.855 29.579 28.738 -0.023 0.000 1.214 80 Q HN 0.409 nan 8.270 nan 0.000 0.392 81 R N 0.768 121.253 120.500 -0.025 0.000 2.334 81 R HA 0.096 4.433 4.340 -0.004 0.000 0.216 81 R C 0.112 176.443 176.300 0.052 0.000 0.905 81 R CA 0.401 56.512 56.100 0.018 0.000 1.064 81 R CB 0.305 30.410 30.300 -0.324 0.000 1.046 81 R HN 0.770 nan 8.270 nan 0.000 0.508 82 T N -0.949 113.599 114.554 -0.010 0.000 2.903 82 T HA 0.336 4.683 4.350 -0.004 0.000 0.299 82 T C -0.653 174.030 174.700 -0.028 0.000 1.093 82 T CA -1.076 61.008 62.100 -0.026 0.000 1.002 82 T CB 2.655 71.490 68.868 -0.054 0.000 1.127 82 T HN 0.014 nan 8.240 nan 0.000 0.488 83 D N 0.601 120.990 120.400 -0.019 0.000 2.539 83 D HA 0.250 4.887 4.640 -0.004 0.000 0.276 83 D C 1.274 177.532 176.300 -0.071 0.000 1.206 83 D CA -0.979 53.007 54.000 -0.025 0.000 1.081 83 D CB 0.685 41.509 40.800 0.039 0.000 1.142 83 D HN 0.755 nan 8.370 nan 0.000 0.595 84 K N -1.143 119.166 120.400 -0.152 0.000 2.439 84 K HA -0.109 4.209 4.320 -0.004 0.000 0.197 84 K C 0.632 176.972 176.600 -0.434 0.000 1.041 84 K CA 0.812 56.916 56.287 -0.305 0.000 0.970 84 K CB -0.429 31.828 32.500 -0.406 0.000 0.773 84 K HN 0.367 nan 8.250 nan 0.000 0.479 85 Y N 0.630 120.904 120.300 -0.043 0.000 2.457 85 Y HA 0.244 4.791 4.550 -0.005 0.000 0.263 85 Y C 1.462 177.335 175.900 -0.045 0.000 1.164 85 Y CA 0.260 58.336 58.100 -0.040 0.000 1.274 85 Y CB 0.813 39.251 38.460 -0.037 0.000 1.097 85 Y HN 0.368 nan 8.280 nan 0.000 0.523 86 G N 0.706 109.525 108.800 0.031 0.000 2.157 86 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.248 86 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.248 86 G C 0.277 175.160 174.900 -0.028 0.000 0.979 86 G CA -0.373 44.725 45.100 -0.004 0.000 0.650 86 G HN 0.323 nan 8.290 nan 0.000 0.529 87 R N 0.627 121.124 120.500 -0.004 0.000 2.340 87 R HA 0.489 4.827 4.340 -0.004 0.000 0.300 87 R C 1.202 177.406 176.300 -0.160 0.000 1.069 87 R CA 0.139 56.188 56.100 -0.085 0.000 0.984 87 R CB 0.796 31.086 30.300 -0.016 0.000 1.003 87 R HN 0.321 nan 8.270 nan 0.000 0.459 88 G N 2.963 111.512 108.800 -0.417 0.000 2.353 88 G HA2 0.112 4.070 3.960 -0.004 0.000 0.239 88 G HA3 0.112 4.070 3.960 -0.004 0.000 0.239 88 G C -0.269 174.568 174.900 -0.105 0.000 1.295 88 G CA -0.426 44.407 45.100 -0.446 0.000 0.884 88 G HN 0.400 nan 8.290 nan 0.000 0.537 89 L N 2.105 123.388 121.223 0.099 0.000 2.295 89 L HA 0.653 4.991 4.340 -0.004 0.000 0.281 89 L C 0.410 177.280 176.870 0.001 0.000 1.018 89 L CA -0.338 54.538 54.840 0.061 0.000 0.841 89 L CB 1.087 43.177 42.059 0.051 0.000 1.218 89 L HN 0.740 nan 8.230 nan 0.000 0.424 90 A N 2.679 125.425 122.820 -0.123 0.000 2.599 90 A HA 0.724 5.041 4.320 -0.004 0.000 0.290 90 A C -1.933 175.425 177.584 -0.377 0.000 1.101 90 A CA -0.543 51.300 52.037 -0.323 0.000 0.674 90 A CB 1.015 19.741 19.000 -0.457 0.000 1.277 90 A HN 0.409 nan 8.150 nan 0.000 0.419 91 Y N 0.695 120.947 120.300 -0.081 0.000 2.313 91 Y HA 0.575 5.122 4.550 -0.004 0.000 0.332 91 Y C 0.357 176.112 175.900 -0.242 0.000 1.071 91 Y CA -0.655 57.365 58.100 -0.133 0.000 1.169 91 Y CB 0.923 39.362 38.460 -0.035 0.000 1.192 91 Y HN 0.336 nan 8.280 nan 0.000 0.487 92 I N 4.074 124.523 120.570 -0.201 0.000 2.404 92 I HA 0.253 4.420 4.170 -0.004 0.000 0.293 92 I C -0.922 175.014 176.117 -0.301 0.000 0.992 92 I CA -1.551 59.625 61.300 -0.207 0.000 1.149 92 I CB 1.035 38.923 38.000 -0.187 0.000 1.315 92 I HN 0.543 nan 8.210 nan 0.000 0.446 93 Y N 3.654 123.913 120.300 -0.068 0.000 2.352 93 Y HA 0.648 5.195 4.550 -0.005 0.000 0.339 93 Y C 0.380 176.249 175.900 -0.051 0.000 0.992 93 Y CA -0.893 57.179 58.100 -0.046 0.000 1.100 93 Y CB 1.996 40.432 38.460 -0.040 0.000 1.192 93 Y HN 0.620 nan 8.280 nan 0.000 0.458 94 A N 2.519 125.386 122.820 0.079 0.000 2.291 94 A HA 0.520 4.837 4.320 -0.004 0.000 0.311 94 A C -0.456 177.153 177.584 0.042 0.000 1.224 94 A CA -0.741 51.314 52.037 0.030 0.000 0.821 94 A CB 0.114 19.103 19.000 -0.019 0.000 1.172 94 A HN 0.896 nan 8.150 nan 0.000 0.494 95 D N 2.145 122.566 120.400 0.034 0.000 2.686 95 D HA -0.215 4.422 4.640 -0.004 0.000 0.235 95 D C 1.226 177.553 176.300 0.045 0.000 1.160 95 D CA 2.456 56.471 54.000 0.026 0.000 0.645 95 D CB -1.207 39.598 40.800 0.008 0.000 1.039 95 D HN 1.868 nan 8.370 nan 0.000 0.423 96 G N -0.777 108.068 108.800 0.074 0.000 2.184 96 G HA2 -0.393 3.564 3.960 -0.004 0.000 0.264 96 G HA3 -0.393 3.564 3.960 -0.004 0.000 0.264 96 G C 0.279 175.291 174.900 0.187 0.000 0.975 96 G CA 0.876 46.027 45.100 0.084 0.000 0.642 96 G HN 0.478 nan 8.290 nan 0.000 0.536 97 K N 0.304 120.805 120.400 0.169 0.000 2.213 97 K HA 0.624 4.941 4.320 -0.004 0.000 0.270 97 K C 0.445 177.083 176.600 0.063 0.000 1.002 97 K CA -0.552 55.809 56.287 0.125 0.000 0.868 97 K CB 1.538 34.070 32.500 0.054 0.000 1.093 97 K HN 0.233 nan 8.250 nan 0.000 0.454 98 M N 4.714 124.279 119.600 -0.059 0.000 2.227 98 M HA -0.018 4.459 4.480 -0.004 0.000 0.349 98 M C 0.553 176.731 176.300 -0.204 0.000 1.443 98 M CA 0.013 55.051 55.300 -0.438 0.000 1.110 98 M CB 0.670 32.930 32.600 -0.567 0.000 1.773 98 M HN 0.539 nan 8.290 nan 0.000 0.463 99 V N 4.835 124.643 119.914 -0.176 0.000 2.392 99 V HA -0.313 3.804 4.120 -0.004 0.000 0.249 99 V C 1.638 177.723 176.094 -0.016 0.000 1.059 99 V CA 2.208 64.487 62.300 -0.036 0.000 1.051 99 V CB -1.143 30.661 31.823 -0.031 0.000 0.658 99 V HN 0.829 nan 8.190 nan 0.000 0.455 100 N N 0.361 119.017 118.700 -0.073 0.000 2.069 100 N HA -0.190 4.547 4.740 -0.004 0.000 0.191 100 N C 1.901 177.382 175.510 -0.049 0.000 1.031 100 N CA 1.488 54.522 53.050 -0.028 0.000 0.852 100 N CB -0.412 38.097 38.487 0.036 0.000 1.018 100 N HN 0.511 nan 8.380 nan 0.000 0.423 101 E N 0.713 120.853 120.200 -0.100 0.000 2.106 101 E HA -0.037 4.310 4.350 -0.004 0.000 0.192 101 E C 1.743 178.295 176.600 -0.080 0.000 0.984 101 E CA 0.840 57.157 56.400 -0.137 0.000 0.806 101 E CB -0.078 29.488 29.700 -0.223 0.000 0.750 101 E HN 0.332 nan 8.360 nan 0.000 0.458 102 A N 1.680 124.496 122.820 -0.006 0.000 1.902 102 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 102 A C 2.290 179.842 177.584 -0.053 0.000 1.181 102 A CA 1.000 53.090 52.037 0.088 0.000 0.623 102 A CB -0.562 18.611 19.000 0.288 0.000 0.818 102 A HN 0.270 nan 8.150 nan 0.000 0.443 103 L N -0.273 120.892 121.223 -0.096 0.000 2.042 103 L HA -0.160 4.178 4.340 -0.004 0.000 0.210 103 L C 2.620 179.350 176.870 -0.235 0.000 1.076 103 L CA 1.621 56.272 54.840 -0.316 0.000 0.749 103 L CB -1.266 40.698 42.059 -0.158 0.000 0.893 103 L HN 0.282 nan 8.230 nan 0.000 0.432 104 V N -0.342 119.501 119.914 -0.118 0.000 2.453 104 V HA -0.206 3.912 4.120 -0.004 0.000 0.247 104 V C 2.665 178.732 176.094 -0.045 0.000 1.048 104 V CA 1.339 63.607 62.300 -0.054 0.000 1.049 104 V CB -0.587 31.214 31.823 -0.036 0.000 0.672 104 V HN 0.362 nan 8.190 nan 0.000 0.457 105 R N 0.459 120.913 120.500 -0.076 0.000 2.120 105 R HA -0.114 4.223 4.340 -0.004 0.000 0.234 105 R C 2.046 178.315 176.300 -0.052 0.000 1.123 105 R CA 1.382 57.451 56.100 -0.053 0.000 0.975 105 R CB -0.388 29.888 30.300 -0.040 0.000 0.866 105 R HN 0.398 nan 8.270 nan 0.000 0.446 106 Q N -0.677 119.047 119.800 -0.127 0.000 2.403 106 Q HA 0.196 4.533 4.340 -0.004 0.000 0.203 106 Q C 0.582 176.494 176.000 -0.148 0.000 0.932 106 Q CA 0.839 56.542 55.803 -0.166 0.000 0.945 106 Q CB 0.549 29.057 28.738 -0.383 0.000 1.045 106 Q HN 0.572 nan 8.270 nan 0.000 0.511 107 G N 1.122 109.879 108.800 -0.071 0.000 2.176 107 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.252 107 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.252 107 G C 0.453 175.157 174.900 -0.327 0.000 1.024 107 G CA 0.409 45.469 45.100 -0.066 0.000 0.755 107 G HN 0.408 nan 8.290 nan 0.000 0.507 108 L N -0.611 120.427 121.223 -0.308 0.000 2.808 108 L HA 0.661 4.998 4.340 -0.004 0.000 0.246 108 L C 1.039 177.766 176.870 -0.238 0.000 1.153 108 L CA 0.576 55.219 54.840 -0.329 0.000 0.956 108 L CB 0.285 42.116 42.059 -0.379 0.000 1.270 108 L HN 0.623 nan 8.230 nan 0.000 0.528 109 A N -0.229 122.476 122.820 -0.191 0.000 2.604 109 A HA 0.625 4.942 4.320 -0.004 0.000 0.295 109 A C -1.221 176.338 177.584 -0.042 0.000 1.067 109 A CA -0.660 51.310 52.037 -0.111 0.000 0.683 109 A CB 1.562 20.520 19.000 -0.070 0.000 1.281 109 A HN -0.006 nan 8.150 nan 0.000 0.407 110 K N 0.543 120.937 120.400 -0.010 0.000 2.123 110 K HA 0.605 4.922 4.320 -0.004 0.000 0.259 110 K C -0.611 176.043 176.600 0.089 0.000 0.960 110 K CA -0.715 55.633 56.287 0.101 0.000 0.872 110 K CB 1.979 34.525 32.500 0.077 0.000 1.079 110 K HN 0.469 nan 8.250 nan 0.000 0.440 111 V N 2.814 122.793 119.914 0.109 0.000 2.585 111 V HA 0.072 4.190 4.120 -0.004 0.000 0.296 111 V C 0.580 176.719 176.094 0.075 0.000 1.035 111 V CA -0.129 62.215 62.300 0.073 0.000 1.084 111 V CB 0.785 32.642 31.823 0.057 0.000 0.953 111 V HN 0.908 nan 8.190 nan 0.000 0.483 112 A N 4.571 127.429 122.820 0.064 0.000 2.249 112 A HA 0.484 4.802 4.320 -0.004 0.000 0.281 112 A C -0.357 177.266 177.584 0.065 0.000 1.127 112 A CA -0.482 51.602 52.037 0.078 0.000 0.833 112 A CB 0.153 19.203 19.000 0.083 0.000 1.140 112 A HN 0.827 nan 8.150 nan 0.000 0.502 113 Y N 0.238 120.494 120.300 -0.073 0.000 2.511 113 Y HA 0.363 4.910 4.550 -0.006 0.000 0.332 113 Y C -0.176 175.499 175.900 -0.376 0.000 1.177 113 Y CA 0.245 58.220 58.100 -0.208 0.000 1.422 113 Y CB 0.470 38.801 38.460 -0.215 0.000 1.271 113 Y HN 0.361 nan 8.280 nan 0.000 0.550 114 V N 7.141 126.505 119.914 -0.917 0.000 2.483 114 V HA 0.176 4.294 4.120 -0.004 0.000 0.295 114 V C -1.192 174.379 176.094 -0.873 0.000 1.035 114 V CA -0.790 61.121 62.300 -0.649 0.000 0.896 114 V CB 1.119 32.755 31.823 -0.311 0.000 0.986 114 V HN 0.593 nan 8.190 nan 0.000 0.447 115 Y N 3.214 123.386 120.300 -0.213 0.000 2.464 115 Y HA 0.417 4.966 4.550 -0.001 0.000 0.326 115 Y C 0.666 176.519 175.900 -0.077 0.000 0.969 115 Y CA -0.855 57.156 58.100 -0.148 0.000 1.270 115 Y CB 0.928 39.344 38.460 -0.074 0.000 1.103 115 Y HN 0.473 nan 8.280 nan 0.000 0.491 116 K N 4.382 124.807 120.400 0.041 0.000 2.380 116 K HA 0.088 4.406 4.320 -0.004 0.000 0.267 116 K C -1.718 174.918 176.600 0.061 0.000 0.990 116 K CA -1.137 55.173 56.287 0.038 0.000 0.946 116 K CB 0.590 33.098 32.500 0.014 0.000 0.937 116 K HN 0.379 nan 8.250 nan 0.000 0.491 117 P HA 0.095 nan 4.420 nan 0.000 0.254 117 P C -0.753 176.580 177.300 0.055 0.000 1.494 117 P CA -0.040 63.085 63.100 0.042 0.000 0.961 117 P CB 0.158 31.880 31.700 0.037 0.000 1.493 118 N N 2.685 121.426 118.700 0.069 0.000 3.245 118 N HA 0.035 4.773 4.740 -0.004 0.000 0.296 118 N C 0.441 176.006 175.510 0.091 0.000 1.254 118 N CA 0.118 53.217 53.050 0.081 0.000 1.190 118 N CB -0.451 38.079 38.487 0.072 0.000 1.460 118 N HN 0.300 nan 8.380 nan 0.000 0.538 119 N N -1.718 117.035 118.700 0.087 0.000 2.301 119 N HA 0.031 4.768 4.740 -0.004 0.000 0.247 119 N C 0.489 176.038 175.510 0.064 0.000 1.347 119 N CA -0.242 52.855 53.050 0.079 0.000 0.844 119 N CB -0.231 38.269 38.487 0.021 0.000 1.332 119 N HN -0.171 nan 8.380 nan 0.000 0.494 120 T N -0.103 114.476 114.554 0.041 0.000 2.759 120 T HA -0.101 4.246 4.350 -0.004 0.000 0.269 120 T C 0.507 175.088 174.700 -0.199 0.000 1.042 120 T CA 1.307 63.332 62.100 -0.124 0.000 1.140 120 T CB -0.251 68.465 68.868 -0.254 0.000 0.864 120 T HN 0.408 nan 8.240 nan 0.000 0.455 121 H N 0.393 119.470 119.070 0.012 0.000 2.507 121 H HA 0.304 4.857 4.556 -0.006 0.000 0.294 121 H C 1.801 177.151 175.328 0.037 0.000 1.064 121 H CA -0.171 55.843 56.048 -0.057 0.000 1.138 121 H CB 0.052 29.616 29.762 -0.329 0.000 1.515 121 H HN 0.544 nan 8.280 nan 0.000 0.547 122 E N 0.797 121.080 120.200 0.138 0.000 2.051 122 E HA -0.166 4.181 4.350 -0.004 0.000 0.192 122 E C 1.668 178.315 176.600 0.080 0.000 0.991 122 E CA 0.724 57.183 56.400 0.099 0.000 0.799 122 E CB 0.428 30.160 29.700 0.053 0.000 0.748 122 E HN 0.258 nan 8.360 nan 0.000 0.449 123 Q N -0.049 119.801 119.800 0.084 0.000 2.084 123 Q HA -0.198 4.140 4.340 -0.004 0.000 0.202 123 Q C 2.082 178.152 176.000 0.116 0.000 0.978 123 Q CA 1.465 57.313 55.803 0.075 0.000 0.844 123 Q CB -0.392 28.383 28.738 0.061 0.000 0.898 123 Q HN 0.592 nan 8.270 nan 0.000 0.426 124 H N -0.160 118.926 119.070 0.027 0.000 2.389 124 H HA -0.044 4.508 4.556 -0.007 0.000 0.299 124 H C 2.124 177.450 175.328 -0.002 0.000 1.081 124 H CA 0.800 56.852 56.048 0.007 0.000 1.345 124 H CB 0.215 29.977 29.762 -0.001 0.000 1.393 124 H HN 0.159 nan 8.280 nan 0.000 0.520 125 L N 0.213 121.394 121.223 -0.070 0.000 2.093 125 L HA -0.142 4.195 4.340 -0.004 0.000 0.208 125 L C 2.895 179.721 176.870 -0.074 0.000 1.085 125 L CA 0.916 55.674 54.840 -0.137 0.000 0.755 125 L CB -0.310 41.729 42.059 -0.034 0.000 0.904 125 L HN 0.259 nan 8.230 nan 0.000 0.435 126 R N 0.188 120.676 120.500 -0.019 0.000 2.096 126 R HA -0.167 4.170 4.340 -0.004 0.000 0.235 126 R C 2.310 178.587 176.300 -0.038 0.000 1.127 126 R CA 1.277 57.365 56.100 -0.020 0.000 0.968 126 R CB -0.112 30.185 30.300 -0.004 0.000 0.861 126 R HN 0.326 nan 8.270 nan 0.000 0.440 127 K N -0.093 120.297 120.400 -0.016 0.000 2.026 127 K HA -0.071 4.246 4.320 -0.004 0.000 0.208 127 K C 2.169 178.740 176.600 -0.047 0.000 1.048 127 K CA 1.789 58.068 56.287 -0.012 0.000 0.929 127 K CB -0.043 32.490 32.500 0.055 0.000 0.713 127 K HN 0.011 nan 8.250 nan 0.000 0.439 128 S N 0.938 116.588 115.700 -0.082 0.000 2.399 128 S HA -0.181 4.286 4.470 -0.004 0.000 0.231 128 S C 1.877 176.428 174.600 -0.082 0.000 1.022 128 S CA 1.158 59.302 58.200 -0.093 0.000 0.983 128 S CB -0.140 62.966 63.200 -0.156 0.000 0.803 128 S HN 0.352 nan 8.310 nan 0.000 0.480 129 E N 1.284 121.437 120.200 -0.078 0.000 2.106 129 E HA -0.115 4.233 4.350 -0.004 0.000 0.192 129 E C 2.126 178.594 176.600 -0.220 0.000 0.984 129 E CA 0.911 57.264 56.400 -0.078 0.000 0.806 129 E CB -0.212 29.471 29.700 -0.029 0.000 0.750 129 E HN 0.495 nan 8.360 nan 0.000 0.458 130 A N 0.656 123.364 122.820 -0.186 0.000 1.972 130 A HA -0.227 4.090 4.320 -0.004 0.000 0.219 130 A C 2.077 179.534 177.584 -0.213 0.000 1.169 130 A CA 1.644 53.546 52.037 -0.226 0.000 0.635 130 A CB -0.464 18.449 19.000 -0.144 0.000 0.810 130 A HN 0.259 nan 8.150 nan 0.000 0.446 131 Q N -0.231 119.483 119.800 -0.144 0.000 2.083 131 Q HA 0.060 4.398 4.340 -0.004 0.000 0.198 131 Q C 2.057 177.989 176.000 -0.113 0.000 0.969 131 Q CA 1.942 57.682 55.803 -0.105 0.000 0.838 131 Q CB -0.574 28.128 28.738 -0.061 0.000 0.900 131 Q HN 0.536 nan 8.270 nan 0.000 0.436 132 A N 0.546 123.297 122.820 -0.115 0.000 1.969 132 A HA -0.191 4.126 4.320 -0.004 0.000 0.218 132 A C 1.848 179.337 177.584 -0.159 0.000 1.169 132 A CA 1.590 53.596 52.037 -0.052 0.000 0.635 132 A CB -0.392 18.656 19.000 0.081 0.000 0.810 132 A HN 0.414 nan 8.150 nan 0.000 0.445 133 K N -0.177 119.900 120.400 -0.539 0.000 2.057 133 K HA -0.100 4.218 4.320 -0.004 0.000 0.206 133 K C 2.109 178.552 176.600 -0.260 0.000 1.050 133 K CA 1.230 57.106 56.287 -0.686 0.000 0.935 133 K CB -0.178 31.728 32.500 -0.990 0.000 0.715 133 K HN 0.303 nan 8.250 nan 0.000 0.439 134 K N 1.758 122.032 120.400 -0.210 0.000 2.057 134 K HA -0.168 4.150 4.320 -0.004 0.000 0.207 134 K C 1.514 178.076 176.600 -0.063 0.000 1.049 134 K CA 1.486 57.703 56.287 -0.116 0.000 0.931 134 K CB 0.082 32.521 32.500 -0.102 0.000 0.714 134 K HN 0.242 nan 8.250 nan 0.000 0.440 135 E N 0.483 120.652 120.200 -0.052 0.000 2.511 135 E HA -0.040 4.307 4.350 -0.004 0.000 0.196 135 E C -0.400 176.209 176.600 0.015 0.000 1.066 135 E CA 0.020 56.412 56.400 -0.014 0.000 0.871 135 E CB 0.107 29.802 29.700 -0.008 0.000 0.863 135 E HN 0.156 nan 8.360 nan 0.000 0.520 136 K N 0.910 121.328 120.400 0.030 0.000 3.156 136 K HA -0.192 4.125 4.320 -0.004 0.000 0.266 136 K C -0.680 175.985 176.600 0.107 0.000 0.966 136 K CA 0.159 56.502 56.287 0.093 0.000 0.719 136 K CB -1.383 31.155 32.500 0.064 0.000 1.333 136 K HN 0.226 nan 8.250 nan 0.000 0.468 137 L N 1.025 122.326 121.223 0.130 0.000 2.305 137 L HA 0.153 4.490 4.340 -0.004 0.000 0.281 137 L C 1.497 178.338 176.870 -0.048 0.000 1.085 137 L CA -0.433 54.440 54.840 0.055 0.000 0.813 137 L CB 0.801 42.887 42.059 0.044 0.000 1.157 137 L HN 0.411 nan 8.230 nan 0.000 0.436 138 N N 1.748 120.349 118.700 -0.165 0.000 1.866 138 N HA -0.358 4.379 4.740 -0.004 0.000 0.151 138 N C 1.094 176.100 175.510 -0.841 0.000 0.464 138 N CA 2.348 55.081 53.050 -0.528 0.000 1.302 138 N CB -0.707 37.414 38.487 -0.611 0.000 1.343 138 N HN 0.557 nan 8.380 nan 0.000 0.418 139 I N 0.461 120.381 120.570 -1.082 0.000 2.423 139 I HA -0.180 3.987 4.170 -0.004 0.000 0.254 139 I C 1.830 177.539 176.117 -0.679 0.000 1.151 139 I CA 1.462 62.183 61.300 -0.965 0.000 1.421 139 I CB -0.300 37.050 38.000 -1.082 0.000 1.079 139 I HN 0.421 nan 8.210 nan 0.000 0.431 140 W N -0.089 121.099 121.300 -0.185 0.000 3.316 140 W HA 0.235 4.897 4.660 0.004 0.000 0.327 140 W C 1.556 178.040 176.519 -0.059 0.000 1.232 140 W CA -0.100 57.187 57.345 -0.096 0.000 1.805 140 W CB -0.426 28.980 29.460 -0.090 0.000 1.090 140 W HN -0.014 nan 8.180 nan 0.000 0.654 141 S N 0.000 115.750 115.700 0.083 0.000 2.498 141 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 141 S CA 0.000 58.254 58.200 0.090 0.000 1.107 141 S CB 0.000 63.247 63.200 0.078 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517