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 3p3f_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EAPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.078 176.300 -0.370 0.000 1.140 5 M CA 0.000 54.827 55.300 -0.788 0.000 0.988 5 M CB 0.000 32.049 32.600 -0.919 0.000 1.302 6 R N 2.481 122.814 120.500 -0.280 0.000 2.437 6 R HA 0.609 4.949 4.340 -0.001 0.000 0.310 6 R C -1.034 175.173 176.300 -0.154 0.000 0.955 6 R CA -0.940 55.065 56.100 -0.160 0.000 0.851 6 R CB 2.180 32.437 30.300 -0.071 0.000 1.161 6 R HN 0.543 nan 8.270 nan 0.000 0.446 7 V N 3.269 123.092 119.914 -0.152 0.000 2.555 7 V HA -0.015 4.105 4.120 -0.001 0.000 0.299 7 V C 1.371 177.410 176.094 -0.092 0.000 1.012 7 V CA 2.285 64.498 62.300 -0.146 0.000 1.180 7 V CB 0.546 32.296 31.823 -0.121 0.000 0.887 7 V HN 1.203 nan 8.190 nan 0.000 0.476 8 G N 3.610 112.360 108.800 -0.083 0.000 2.307 8 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.210 8 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.210 8 G C 0.291 175.194 174.900 0.005 0.000 1.005 8 G CA 0.135 45.218 45.100 -0.030 0.000 0.634 8 G HN 0.742 nan 8.290 nan 0.000 0.496 9 E N 1.216 121.415 120.200 -0.000 0.000 2.442 9 E HA 0.397 4.746 4.350 -0.001 0.000 0.262 9 E C 0.372 177.051 176.600 0.132 0.000 1.004 9 E CA 0.139 56.574 56.400 0.060 0.000 0.928 9 E CB 0.280 30.010 29.700 0.050 0.000 0.937 9 E HN 0.500 nan 8.360 nan 0.000 0.446 10 R N 2.612 123.207 120.500 0.157 0.000 2.803 10 R HA 0.529 4.869 4.340 -0.001 0.000 0.276 10 R C -1.207 175.246 176.300 0.256 0.000 0.978 10 R CA -0.771 55.446 56.100 0.194 0.000 0.939 10 R CB 1.419 31.789 30.300 0.117 0.000 1.179 10 R HN 0.416 nan 8.270 nan 0.000 0.472 11 F N 0.090 120.072 119.950 0.054 0.000 2.578 11 F HA 0.532 5.058 4.527 -0.001 0.000 0.311 11 F C -1.263 174.486 175.800 -0.085 0.000 1.094 11 F CA -0.303 57.680 58.000 -0.028 0.000 0.923 11 F CB 2.510 41.464 39.000 -0.078 0.000 1.230 11 F HN 0.359 nan 8.300 nan 0.000 0.450 12 T N 5.034 119.038 114.554 -0.916 0.000 2.848 12 T HA 0.440 4.790 4.350 -0.001 0.000 0.285 12 T C -1.167 172.937 174.700 -0.994 0.000 0.995 12 T CA -0.598 61.053 62.100 -0.748 0.000 0.970 12 T CB 1.016 69.685 68.868 -0.333 0.000 0.976 12 T HN 0.766 nan 8.240 nan 0.000 0.441 13 H N 0.224 118.855 119.070 -0.731 0.000 2.894 13 H HA 0.770 5.326 4.556 -0.000 0.000 0.368 13 H C -1.542 173.605 175.328 -0.302 0.000 1.181 13 H CA -1.304 54.447 56.048 -0.496 0.000 1.146 13 H CB 2.041 31.535 29.762 -0.447 0.000 1.839 13 H HN 0.332 nan 8.280 nan 0.000 0.557 14 D N 1.133 121.451 120.400 -0.136 0.000 2.342 14 D HA 0.291 4.930 4.640 -0.001 0.000 0.243 14 D C -1.395 174.823 176.300 -0.137 0.000 1.019 14 D CA -0.381 53.533 54.000 -0.143 0.000 0.864 14 D CB 2.969 43.694 40.800 -0.124 0.000 1.315 14 D HN 0.417 nan 8.370 nan 0.000 0.468 15 F N 1.318 121.087 119.950 -0.301 0.000 2.653 15 F HA 0.249 4.776 4.527 -0.001 0.000 0.327 15 F C -1.324 174.312 175.800 -0.275 0.000 1.195 15 F CA -0.704 57.115 58.000 -0.301 0.000 0.993 15 F CB 1.192 39.992 39.000 -0.334 0.000 1.259 15 F HN 0.042 nan 8.300 nan 0.000 0.478 16 V N 6.519 126.006 119.914 -0.711 0.000 2.470 16 V HA 0.141 4.261 4.120 -0.001 0.000 0.276 16 V C 0.086 175.613 176.094 -0.945 0.000 1.040 16 V CA -0.560 61.364 62.300 -0.626 0.000 1.008 16 V CB 0.869 32.435 31.823 -0.427 0.000 0.990 16 V HN 0.550 nan 8.190 nan 0.000 0.477 17 V N 9.470 128.998 119.914 -0.643 0.000 2.446 17 V HA 0.152 4.272 4.120 -0.001 0.000 0.276 17 V C -1.524 174.304 176.094 -0.442 0.000 1.030 17 V CA -0.888 61.066 62.300 -0.578 0.000 1.033 17 V CB 0.621 32.173 31.823 -0.452 0.000 0.993 17 V HN 0.788 nan 8.190 nan 0.000 0.477 18 P HA 0.343 nan 4.420 nan 0.000 0.278 18 P C -2.369 174.751 177.300 -0.299 0.000 1.266 18 P CA -2.137 60.734 63.100 -0.380 0.000 0.807 18 P CB 0.691 32.055 31.700 -0.560 0.000 1.094 19 P HA -0.147 nan 4.420 nan 0.000 0.219 19 P C 1.114 178.294 177.300 -0.200 0.000 1.146 19 P CA 1.594 64.647 63.100 -0.078 0.000 0.808 19 P CB -0.533 31.172 31.700 0.009 0.000 0.779 20 H N -2.205 116.628 119.070 -0.395 0.000 2.536 20 H HA 0.259 4.814 4.556 -0.001 0.000 0.276 20 H C 0.358 175.410 175.328 -0.461 0.000 1.019 20 H CA 0.244 55.810 56.048 -0.804 0.000 1.159 20 H CB -0.097 29.299 29.762 -0.610 0.000 1.373 20 H HN -0.017 nan 8.280 nan 0.000 0.584 21 K N 1.974 122.090 120.400 -0.473 0.000 2.593 21 K HA 0.109 4.428 4.320 -0.001 0.000 0.208 21 K C 0.543 177.253 176.600 0.183 0.000 1.051 21 K CA 0.026 56.045 56.287 -0.445 0.000 1.111 21 K CB 0.730 33.045 32.500 -0.307 0.000 0.849 21 K HN 0.484 nan 8.250 nan 0.000 0.479 22 T N -3.153 111.555 114.554 0.256 0.000 2.874 22 T HA 0.198 4.548 4.350 -0.001 0.000 0.281 22 T C 1.785 176.696 174.700 0.352 0.000 0.994 22 T CA -0.701 61.592 62.100 0.322 0.000 1.015 22 T CB 1.308 70.334 68.868 0.264 0.000 1.028 22 T HN -0.175 nan 8.240 nan 0.000 0.523 23 V N 2.238 122.251 119.914 0.164 0.000 2.250 23 V HA -0.326 3.794 4.120 -0.001 0.000 0.253 23 V C 3.003 179.094 176.094 -0.005 0.000 1.065 23 V CA 2.749 65.027 62.300 -0.036 0.000 1.039 23 V CB -1.242 30.448 31.823 -0.221 0.000 0.647 23 V HN 1.019 nan 8.190 nan 0.000 0.446 24 R N -0.382 120.151 120.500 0.056 0.000 2.189 24 R HA -0.158 4.182 4.340 -0.001 0.000 0.223 24 R C 1.952 178.314 176.300 0.104 0.000 1.092 24 R CA 2.038 58.186 56.100 0.080 0.000 0.989 24 R CB -0.692 29.620 30.300 0.019 0.000 0.876 24 R HN 0.590 nan 8.270 nan 0.000 0.457 25 H N 0.425 119.627 119.070 0.222 0.000 2.502 25 H HA 0.072 4.628 4.556 -0.001 0.000 0.283 25 H C 1.953 177.446 175.328 0.276 0.000 1.015 25 H CA 0.900 57.098 56.048 0.250 0.000 1.298 25 H CB 0.251 30.173 29.762 0.267 0.000 1.411 25 H HN 0.043 nan 8.280 nan 0.000 0.556 26 L N -0.057 121.391 121.223 0.374 0.000 2.046 26 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 26 L C -0.226 176.579 176.870 -0.108 0.000 1.077 26 L CA 2.081 56.925 54.840 0.007 0.000 0.747 26 L CB -0.291 41.665 42.059 -0.172 0.000 0.896 26 L HN 0.286 nan 8.230 nan 0.000 0.432 27 Y N -0.220 120.194 120.300 0.190 0.000 2.662 27 Y HA 0.318 4.868 4.550 -0.001 0.000 0.358 27 Y C -1.720 174.272 175.900 0.154 0.000 1.041 27 Y CA -1.784 56.422 58.100 0.178 0.000 1.184 27 Y CB 0.563 39.158 38.460 0.224 0.000 1.114 27 Y HN 0.063 nan 8.280 nan 0.000 0.650 28 P HA -0.161 nan 4.420 nan 0.000 0.221 28 P C 0.714 178.088 177.300 0.123 0.000 1.145 28 P CA 1.409 64.586 63.100 0.129 0.000 0.795 28 P CB 0.415 32.168 31.700 0.089 0.000 0.775 29 E N -1.025 119.267 120.200 0.153 0.000 2.515 29 E HA -0.020 4.330 4.350 -0.001 0.000 0.201 29 E C 0.586 177.220 176.600 0.056 0.000 1.071 29 E CA 0.420 56.885 56.400 0.108 0.000 0.880 29 E CB -0.532 29.250 29.700 0.136 0.000 0.828 29 E HN 0.055 nan 8.360 nan 0.000 0.540 30 S N 1.016 116.754 115.700 0.063 0.000 2.448 30 S HA 0.208 4.677 4.470 -0.001 0.000 0.320 30 S C -1.775 172.814 174.600 -0.018 0.000 1.071 30 S CA -1.920 56.239 58.200 -0.068 0.000 1.113 30 S CB 0.766 63.799 63.200 -0.278 0.000 0.972 30 S HN -0.134 nan 8.310 nan 0.000 0.465 31 P HA -0.054 nan 4.420 nan 0.000 0.218 31 P C 0.639 177.934 177.300 -0.008 0.000 1.149 31 P CA 1.018 64.111 63.100 -0.010 0.000 0.817 31 P CB 0.139 31.826 31.700 -0.023 0.000 0.785 32 E N -1.400 118.749 120.200 -0.084 0.000 2.401 32 E HA -0.086 4.264 4.350 -0.001 0.000 0.199 32 E C 1.177 177.833 176.600 0.094 0.000 1.023 32 E CA 0.782 57.139 56.400 -0.071 0.000 0.859 32 E CB -0.632 28.958 29.700 -0.184 0.000 0.780 32 E HN 0.256 nan 8.360 nan 0.000 0.523 33 F N -0.581 119.370 119.950 0.002 0.000 2.721 33 F HA 0.394 4.921 4.527 -0.001 0.000 0.301 33 F C 1.955 177.766 175.800 0.018 0.000 1.096 33 F CA -0.419 57.592 58.000 0.017 0.000 1.308 33 F CB -0.594 38.431 39.000 0.041 0.000 1.086 33 F HN -0.003 nan 8.300 nan 0.000 0.587 34 A N -0.109 122.819 122.820 0.179 0.000 1.986 34 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 34 A C 1.693 179.322 177.584 0.075 0.000 1.171 34 A CA 1.641 53.736 52.037 0.098 0.000 0.640 34 A CB -0.347 18.690 19.000 0.061 0.000 0.811 34 A HN 0.197 nan 8.150 nan 0.000 0.451 35 E N -0.267 119.981 120.200 0.080 0.000 2.496 35 E HA 0.408 4.758 4.350 -0.001 0.000 0.202 35 E C 0.238 176.870 176.600 0.054 0.000 1.021 35 E CA 0.282 56.715 56.400 0.056 0.000 1.015 35 E CB -0.161 29.566 29.700 0.045 0.000 1.102 35 E HN 0.530 nan 8.360 nan 0.000 0.452 36 A N 2.560 125.416 122.820 0.059 0.000 2.425 36 A HA 0.332 4.652 4.320 -0.001 0.000 0.242 36 A C -2.136 175.454 177.584 0.010 0.000 1.077 36 A CA -0.950 51.097 52.037 0.017 0.000 0.781 36 A CB -0.262 18.703 19.000 -0.058 0.000 1.020 36 A HN -0.087 nan 8.150 nan 0.000 0.494 37 P HA 0.044 nan 4.420 nan 0.000 0.265 37 P C -0.348 176.967 177.300 0.024 0.000 1.187 37 P CA 0.164 63.269 63.100 0.009 0.000 0.766 37 P CB 0.383 32.081 31.700 -0.004 0.000 0.820 38 E N 2.216 122.441 120.200 0.043 0.000 1.972 38 E HA 0.154 4.504 4.350 -0.001 0.000 0.292 38 E C 0.019 176.665 176.600 0.077 0.000 1.193 38 E CA 0.070 56.512 56.400 0.069 0.000 1.228 38 E CB -0.295 29.444 29.700 0.066 0.000 1.167 38 E HN 0.235 nan 8.360 nan 0.000 0.479 39 V N -1.312 118.658 119.914 0.093 0.000 3.078 39 V HA 0.476 4.596 4.120 -0.001 0.000 0.311 39 V C -0.253 175.979 176.094 0.229 0.000 1.138 39 V CA -1.360 61.018 62.300 0.129 0.000 1.007 39 V CB 1.752 33.621 31.823 0.078 0.000 1.045 39 V HN 0.139 nan 8.190 nan 0.000 0.432 40 F N 3.329 123.341 119.950 0.105 0.000 2.571 40 F HA 0.618 5.144 4.527 -0.001 0.000 0.384 40 F C 0.867 176.816 175.800 0.247 0.000 1.058 40 F CA 0.025 58.129 58.000 0.173 0.000 1.200 40 F CB -0.004 39.102 39.000 0.176 0.000 1.077 40 F HN 1.037 nan 8.300 nan 0.000 0.558 41 A N 5.098 127.962 122.820 0.074 0.000 2.445 41 A HA 0.242 4.561 4.320 -0.001 0.000 0.242 41 A C 1.336 178.797 177.584 -0.206 0.000 1.075 41 A CA 0.269 52.282 52.037 -0.040 0.000 0.777 41 A CB -0.007 18.983 19.000 -0.016 0.000 1.013 41 A HN 0.917 nan 8.150 nan 0.000 0.493 42 T N 2.454 116.993 114.554 -0.025 0.000 2.720 42 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 42 T C 2.038 176.607 174.700 -0.217 0.000 1.037 42 T CA 2.122 64.189 62.100 -0.055 0.000 1.144 42 T CB -0.425 68.515 68.868 0.119 0.000 0.864 42 T HN 0.927 nan 8.240 nan 0.000 0.444 43 G N 0.320 108.988 108.800 -0.221 0.000 2.422 43 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.218 43 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.218 43 G C 1.183 175.889 174.900 -0.323 0.000 1.146 43 G CA 0.317 45.254 45.100 -0.271 0.000 0.769 43 G HN 0.430 nan 8.290 nan 0.000 0.547 44 F N 0.044 119.816 119.950 -0.297 0.000 2.293 44 F HA 0.218 4.745 4.527 -0.001 0.000 0.297 44 F C 2.643 178.180 175.800 -0.437 0.000 1.089 44 F CA 0.887 58.696 58.000 -0.319 0.000 1.377 44 F CB -0.351 38.496 39.000 -0.255 0.000 1.051 44 F HN 0.099 nan 8.300 nan 0.000 0.511 45 M N -0.492 118.747 119.600 -0.601 0.000 2.117 45 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 45 M C 1.979 178.177 176.300 -0.170 0.000 1.065 45 M CA 1.554 56.623 55.300 -0.385 0.000 1.114 45 M CB -0.269 31.997 32.600 -0.557 0.000 1.361 45 M HN -0.014 nan 8.290 nan 0.000 0.408 46 V N 0.630 120.423 119.914 -0.202 0.000 2.295 46 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 46 V C 2.618 178.630 176.094 -0.137 0.000 1.049 46 V CA 2.188 64.386 62.300 -0.171 0.000 1.024 46 V CB -1.595 30.130 31.823 -0.162 0.000 0.648 46 V HN 0.749 nan 8.190 nan 0.000 0.447 47 G N -0.429 108.321 108.800 -0.082 0.000 2.442 47 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.219 47 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.219 47 G C 1.570 176.515 174.900 0.075 0.000 1.141 47 G CA 1.117 46.205 45.100 -0.021 0.000 0.763 47 G HN 0.449 nan 8.290 nan 0.000 0.554 48 L N 0.211 121.498 121.223 0.107 0.000 2.131 48 L HA 0.128 4.467 4.340 -0.001 0.000 0.210 48 L C 2.799 179.800 176.870 0.219 0.000 1.092 48 L CA 1.501 56.459 54.840 0.198 0.000 0.759 48 L CB -0.285 41.830 42.059 0.093 0.000 0.903 48 L HN 0.257 nan 8.230 nan 0.000 0.435 49 M N -1.223 118.410 119.600 0.055 0.000 2.123 49 M HA -0.164 4.315 4.480 -0.001 0.000 0.263 49 M C 2.094 178.336 176.300 -0.098 0.000 1.069 49 M CA 1.630 56.909 55.300 -0.036 0.000 1.133 49 M CB -0.453 32.082 32.600 -0.108 0.000 1.356 49 M HN 0.198 nan 8.290 nan 0.000 0.415 50 E N -0.369 119.736 120.200 -0.158 0.000 2.097 50 E HA -0.262 4.088 4.350 -0.001 0.000 0.196 50 E C 1.774 178.407 176.600 0.054 0.000 1.000 50 E CA 1.393 57.720 56.400 -0.121 0.000 0.804 50 E CB -0.290 29.347 29.700 -0.105 0.000 0.740 50 E HN 0.571 nan 8.360 nan 0.000 0.454 51 W N 1.503 122.766 121.300 -0.061 0.000 2.338 51 W HA -0.147 4.512 4.660 -0.001 0.000 0.304 51 W C 2.353 178.870 176.519 -0.004 0.000 1.212 51 W CA 1.676 59.037 57.345 0.026 0.000 1.264 51 W CB -0.801 28.732 29.460 0.121 0.000 1.142 51 W HN 0.032 nan 8.180 nan 0.000 0.512 52 A N -0.277 122.537 122.820 -0.009 0.000 1.883 52 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 52 A C 2.199 179.608 177.584 -0.292 0.000 1.186 52 A CA 2.258 54.079 52.037 -0.360 0.000 0.624 52 A CB -1.445 17.274 19.000 -0.468 0.000 0.822 52 A HN 0.334 nan 8.150 nan 0.000 0.444 53 C N -1.378 117.666 119.300 -0.426 0.000 2.446 53 C HA -0.034 4.426 4.460 -0.001 0.000 0.277 53 C C 2.712 177.404 174.990 -0.498 0.000 1.275 53 C CA 0.828 59.306 59.018 -0.899 0.000 1.727 53 C CB -1.334 25.729 27.740 -1.128 0.000 2.010 53 C HN 0.455 nan 8.230 nan 0.000 0.486 54 V N 1.259 121.054 119.914 -0.198 0.000 2.252 54 V HA -0.274 3.845 4.120 -0.001 0.000 0.249 54 V C 2.616 178.668 176.094 -0.070 0.000 1.056 54 V CA 2.099 64.368 62.300 -0.052 0.000 1.022 54 V CB -0.675 31.184 31.823 0.060 0.000 0.641 54 V HN 0.521 nan 8.190 nan 0.000 0.445 55 R N 0.166 120.596 120.500 -0.116 0.000 2.081 55 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 55 R C 2.401 178.474 176.300 -0.377 0.000 1.131 55 R CA 1.502 57.460 56.100 -0.237 0.000 0.960 55 R CB -0.648 29.427 30.300 -0.374 0.000 0.856 55 R HN 0.542 nan 8.270 nan 0.000 0.436 56 A N 0.820 123.339 122.820 -0.502 0.000 1.969 56 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 56 A C 2.067 179.690 177.584 0.065 0.000 1.169 56 A CA 1.257 53.108 52.037 -0.310 0.000 0.635 56 A CB -0.308 18.569 19.000 -0.205 0.000 0.810 56 A HN 0.201 nan 8.150 nan 0.000 0.445 57 M N -0.908 118.740 119.600 0.080 0.000 2.447 57 M HA 0.072 4.552 4.480 -0.001 0.000 0.264 57 M C 2.390 178.807 176.300 0.195 0.000 1.095 57 M CA 0.752 56.186 55.300 0.223 0.000 1.125 57 M CB -0.211 32.506 32.600 0.195 0.000 1.389 57 M HN 0.426 nan 8.290 nan 0.000 0.459 58 A N 1.530 124.392 122.820 0.070 0.000 1.892 58 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 58 A C -0.397 177.204 177.584 0.028 0.000 1.188 58 A CA 1.701 53.760 52.037 0.036 0.000 0.631 58 A CB -1.977 17.018 19.000 -0.008 0.000 0.822 58 A HN 0.318 nan 8.150 nan 0.000 0.447 59 P HA -0.037 nan 4.420 nan 0.000 0.233 59 P C 0.234 177.418 177.300 -0.194 0.000 1.167 59 P CA 0.803 63.814 63.100 -0.149 0.000 0.770 59 P CB -0.121 31.407 31.700 -0.287 0.000 0.837 60 Y N -1.693 118.607 120.300 -0.000 0.000 2.457 60 Y HA 0.143 4.693 4.550 -0.000 0.000 0.263 60 Y C 0.852 176.754 175.900 0.003 0.000 1.164 60 Y CA -0.333 57.770 58.100 0.005 0.000 1.274 60 Y CB 0.192 38.661 38.460 0.016 0.000 1.097 60 Y HN -0.183 nan 8.280 nan 0.000 0.523 61 L N 2.282 123.581 121.223 0.125 0.000 2.261 61 L HA 0.172 4.512 4.340 -0.001 0.000 0.289 61 L C 0.478 177.364 176.870 0.026 0.000 1.059 61 L CA -0.412 54.470 54.840 0.069 0.000 0.816 61 L CB 0.248 42.338 42.059 0.051 0.000 1.191 61 L HN 0.268 nan 8.230 nan 0.000 0.431 62 E N 4.337 124.549 120.200 0.020 0.000 2.468 62 E HA 0.025 4.374 4.350 -0.001 0.000 0.263 62 E C -2.095 174.491 176.600 -0.023 0.000 1.192 62 E CA -1.280 55.120 56.400 -0.000 0.000 1.016 62 E CB -0.182 29.519 29.700 0.002 0.000 0.980 62 E HN 0.339 nan 8.360 nan 0.000 0.467 63 P HA 0.054 nan 4.420 nan 0.000 0.271 63 P C 0.599 177.845 177.300 -0.090 0.000 1.216 63 P CA 0.886 63.958 63.100 -0.046 0.000 0.776 63 P CB 0.501 32.182 31.700 -0.033 0.000 0.881 64 G N 1.143 109.877 108.800 -0.110 0.000 2.205 64 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.261 64 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.261 64 G C 0.150 174.895 174.900 -0.258 0.000 0.980 64 G CA -0.089 44.885 45.100 -0.210 0.000 0.632 64 G HN 0.557 nan 8.290 nan 0.000 0.533 65 E N -0.108 120.005 120.200 -0.145 0.000 2.280 65 E HA 0.610 4.960 4.350 -0.001 0.000 0.264 65 E C 0.700 177.268 176.600 -0.053 0.000 1.064 65 E CA 0.051 56.395 56.400 -0.093 0.000 0.900 65 E CB 1.499 31.173 29.700 -0.043 0.000 1.123 65 E HN 0.536 nan 8.360 nan 0.000 0.418 66 G N -0.103 108.673 108.800 -0.040 0.000 2.731 66 G HA2 0.518 4.478 3.960 -0.001 0.000 0.309 66 G HA3 0.518 4.478 3.960 -0.001 0.000 0.309 66 G C -1.364 173.507 174.900 -0.048 0.000 1.273 66 G CA -0.363 44.713 45.100 -0.040 0.000 0.798 66 G HN 0.529 nan 8.290 nan 0.000 0.509 67 S N -1.013 114.647 115.700 -0.066 0.000 2.550 67 S HA 0.766 5.236 4.470 -0.001 0.000 0.270 67 S C -1.658 172.877 174.600 -0.109 0.000 1.145 67 S CA -0.780 57.377 58.200 -0.073 0.000 0.852 67 S CB 2.005 65.200 63.200 -0.009 0.000 1.119 67 S HN 0.755 nan 8.310 nan 0.000 0.465 68 L N 2.165 123.311 121.223 -0.128 0.000 2.439 68 L HA 0.553 4.893 4.340 -0.001 0.000 0.270 68 L C 0.982 177.828 176.870 -0.039 0.000 0.972 68 L CA -0.286 54.481 54.840 -0.121 0.000 0.836 68 L CB 1.042 42.940 42.059 -0.269 0.000 1.255 68 L HN 1.203 nan 8.230 nan 0.000 0.404 69 G N 1.693 110.516 108.800 0.038 0.000 2.257 69 G HA2 0.177 4.136 3.960 -0.001 0.000 0.235 69 G HA3 0.177 4.136 3.960 -0.001 0.000 0.235 69 G C 0.747 175.683 174.900 0.059 0.000 1.225 69 G CA 0.697 45.865 45.100 0.113 0.000 0.878 69 G HN 0.821 nan 8.290 nan 0.000 0.505 70 T N -1.848 112.724 114.554 0.030 0.000 3.087 70 T HA 0.649 4.999 4.350 -0.001 0.000 0.283 70 T C 0.369 175.094 174.700 0.042 0.000 0.956 70 T CA 0.705 62.819 62.100 0.023 0.000 0.894 70 T CB 0.420 69.284 68.868 -0.007 0.000 1.160 70 T HN 1.876 nan 8.240 nan 0.000 0.532 71 A N 0.532 123.401 122.820 0.082 0.000 2.581 71 A HA 0.724 5.044 4.320 -0.001 0.000 0.294 71 A C -2.395 175.322 177.584 0.222 0.000 1.035 71 A CA -0.821 51.279 52.037 0.105 0.000 0.684 71 A CB 0.961 19.997 19.000 0.060 0.000 1.282 71 A HN 0.553 nan 8.150 nan 0.000 0.417 72 I N 0.361 121.031 120.570 0.166 0.000 2.649 72 I HA 0.651 4.821 4.170 -0.001 0.000 0.289 72 I C -1.398 174.773 176.117 0.090 0.000 1.222 72 I CA -0.192 61.207 61.300 0.165 0.000 1.046 72 I CB 1.797 39.850 38.000 0.089 0.000 1.272 72 I HN 1.169 nan 8.210 nan 0.000 0.425 73 C N 8.856 128.207 119.300 0.087 0.000 2.654 73 C HA 0.867 5.326 4.460 -0.001 0.000 0.315 73 C C -1.030 173.992 174.990 0.054 0.000 1.054 73 C CA -0.148 58.907 59.018 0.062 0.000 1.419 73 C CB -0.449 27.328 27.740 0.061 0.000 1.889 73 C HN 0.736 nan 8.230 nan 0.000 0.447 74 V N 3.244 123.182 119.914 0.039 0.000 3.078 74 V HA 0.907 5.027 4.120 -0.001 0.000 0.311 74 V C -0.023 176.098 176.094 0.044 0.000 1.138 74 V CA -0.347 61.973 62.300 0.034 0.000 1.007 74 V CB 1.601 33.426 31.823 0.003 0.000 1.045 74 V HN 0.750 nan 8.190 nan 0.000 0.432 75 T N -1.201 113.386 114.554 0.054 0.000 2.943 75 T HA 0.620 4.969 4.350 -0.001 0.000 0.284 75 T C -0.478 174.300 174.700 0.129 0.000 1.015 75 T CA -0.290 61.858 62.100 0.081 0.000 1.042 75 T CB 1.243 70.155 68.868 0.072 0.000 1.055 75 T HN 1.145 nan 8.240 nan 0.000 0.500 76 H N 0.820 119.903 119.070 0.022 0.000 2.808 76 H HA 0.314 4.869 4.556 -0.001 0.000 0.268 76 H C 0.536 175.882 175.328 0.029 0.000 1.306 76 H CA -0.602 55.460 56.048 0.024 0.000 1.565 76 H CB 0.630 30.394 29.762 0.003 0.000 1.632 76 H HN 0.903 nan 8.280 nan 0.000 0.525 77 T N 0.323 114.976 114.554 0.164 0.000 3.060 77 T HA 0.461 4.810 4.350 -0.001 0.000 0.249 77 T C 0.651 175.378 174.700 0.046 0.000 1.079 77 T CA 0.176 62.320 62.100 0.074 0.000 1.013 77 T CB 0.679 69.591 68.868 0.073 0.000 0.975 77 T HN 0.389 nan 8.240 nan 0.000 0.518 78 A N 0.550 123.411 122.820 0.069 0.000 2.515 78 A HA 0.878 5.198 4.320 -0.001 0.000 0.298 78 A C -0.526 177.074 177.584 0.027 0.000 1.059 78 A CA -0.781 51.282 52.037 0.044 0.000 0.698 78 A CB 1.324 20.368 19.000 0.075 0.000 1.289 78 A HN 0.586 nan 8.150 nan 0.000 0.404 79 A N 0.726 123.544 122.820 -0.003 0.000 2.303 79 A HA 0.787 5.107 4.320 -0.001 0.000 0.317 79 A C 0.016 177.649 177.584 0.081 0.000 1.149 79 A CA -0.298 51.740 52.037 0.002 0.000 0.822 79 A CB 0.493 19.474 19.000 -0.031 0.000 1.131 79 A HN 0.875 nan 8.150 nan 0.000 0.493 80 T N 4.551 119.190 114.554 0.142 0.000 2.847 80 T HA 0.562 4.912 4.350 -0.001 0.000 0.291 80 T C -2.746 172.013 174.700 0.100 0.000 0.998 80 T CA -0.828 61.349 62.100 0.128 0.000 0.967 80 T CB 1.477 70.450 68.868 0.175 0.000 0.954 80 T HN 0.584 nan 8.240 nan 0.000 0.441 81 P HA 0.387 nan 4.420 nan 0.000 0.276 81 P C -2.854 174.438 177.300 -0.013 0.000 1.252 81 P CA -2.075 61.043 63.100 0.029 0.000 0.802 81 P CB -0.298 31.410 31.700 0.014 0.000 1.035 82 P HA 0.038 nan 4.420 nan 0.000 0.264 82 P C 1.064 178.305 177.300 -0.099 0.000 1.179 82 P CA 1.587 64.638 63.100 -0.082 0.000 0.763 82 P CB -0.263 31.403 31.700 -0.058 0.000 0.806 83 G N 0.788 109.496 108.800 -0.153 0.000 2.254 83 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.225 83 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.225 83 G C -0.192 174.629 174.900 -0.132 0.000 1.003 83 G CA -0.486 44.532 45.100 -0.136 0.000 0.622 83 G HN 0.468 nan 8.290 nan 0.000 0.507 84 L N 2.083 123.231 121.223 -0.124 0.000 2.436 84 L HA 0.563 4.902 4.340 -0.001 0.000 0.265 84 L C 0.913 177.685 176.870 -0.164 0.000 1.168 84 L CA 0.515 55.291 54.840 -0.108 0.000 0.815 84 L CB 1.115 43.136 42.059 -0.064 0.000 1.109 84 L HN 0.120 nan 8.230 nan 0.000 0.462 85 T N 2.570 117.044 114.554 -0.132 0.000 2.728 85 T HA 0.358 4.708 4.350 -0.001 0.000 0.296 85 T C -0.196 174.412 174.700 -0.154 0.000 0.940 85 T CA -0.385 61.619 62.100 -0.160 0.000 1.013 85 T CB 0.511 69.306 68.868 -0.121 0.000 0.912 85 T HN 0.234 nan 8.240 nan 0.000 0.484 86 V N 5.064 124.875 119.914 -0.171 0.000 2.432 86 V HA 0.252 4.371 4.120 -0.001 0.000 0.271 86 V C 0.736 176.720 176.094 -0.182 0.000 1.046 86 V CA -0.411 61.795 62.300 -0.157 0.000 0.945 86 V CB 1.114 32.875 31.823 -0.103 0.000 0.992 86 V HN 0.885 nan 8.190 nan 0.000 0.471 87 T N 5.280 119.624 114.554 -0.349 0.000 2.767 87 T HA 0.536 4.886 4.350 -0.001 0.000 0.288 87 T C -0.246 174.328 174.700 -0.210 0.000 0.963 87 T CA -0.259 61.651 62.100 -0.317 0.000 1.019 87 T CB 1.381 69.959 68.868 -0.484 0.000 0.923 87 T HN 0.356 nan 8.240 nan 0.000 0.468 88 V N 3.848 123.716 119.914 -0.077 0.000 2.495 88 V HA 0.505 4.624 4.120 -0.001 0.000 0.298 88 V C 0.165 176.202 176.094 -0.095 0.000 1.031 88 V CA -0.740 61.540 62.300 -0.035 0.000 0.871 88 V CB 2.114 33.968 31.823 0.052 0.000 0.988 88 V HN 0.944 nan 8.190 nan 0.000 0.432 89 T N 3.972 118.490 114.554 -0.060 0.000 2.797 89 T HA 0.735 5.084 4.350 -0.001 0.000 0.279 89 T C -0.162 174.540 174.700 0.004 0.000 0.991 89 T CA -0.347 61.718 62.100 -0.058 0.000 0.979 89 T CB 1.630 70.495 68.868 -0.005 0.000 0.943 89 T HN 0.905 nan 8.240 nan 0.000 0.444 90 A N 2.862 125.701 122.820 0.031 0.000 2.304 90 A HA 0.674 4.994 4.320 -0.001 0.000 0.314 90 A C -0.339 177.448 177.584 0.338 0.000 1.187 90 A CA -0.732 51.394 52.037 0.148 0.000 0.810 90 A CB 0.797 19.771 19.000 -0.042 0.000 1.183 90 A HN 0.830 nan 8.150 nan 0.000 0.487 91 E N 2.790 123.214 120.200 0.374 0.000 2.176 91 E HA 0.402 4.752 4.350 -0.001 0.000 0.267 91 E C -1.118 175.610 176.600 0.213 0.000 0.893 91 E CA -0.858 55.713 56.400 0.284 0.000 0.761 91 E CB 1.113 30.896 29.700 0.138 0.000 1.133 91 E HN 0.613 nan 8.360 nan 0.000 0.409 92 L N 5.930 127.134 121.223 -0.031 0.000 2.678 92 L HA 0.051 4.390 4.340 -0.001 0.000 0.276 92 L C 0.952 177.624 176.870 -0.330 0.000 1.142 92 L CA 0.839 55.343 54.840 -0.560 0.000 0.961 92 L CB -0.102 41.599 42.059 -0.598 0.000 1.291 92 L HN 0.687 nan 8.230 nan 0.000 0.476 93 R N 2.062 122.372 120.500 -0.317 0.000 2.062 93 R HA 0.033 4.372 4.340 -0.001 0.000 0.231 93 R C 0.473 176.655 176.300 -0.197 0.000 1.136 93 R CA 1.321 57.314 56.100 -0.179 0.000 0.948 93 R CB -0.111 30.120 30.300 -0.116 0.000 0.845 93 R HN 0.864 nan 8.270 nan 0.000 0.430 94 S N -1.924 113.614 115.700 -0.270 0.000 2.714 94 S HA 0.469 4.939 4.470 -0.001 0.000 0.280 94 S C -1.300 173.146 174.600 -0.257 0.000 1.200 94 S CA -0.949 57.120 58.200 -0.217 0.000 0.900 94 S CB 1.759 64.874 63.200 -0.142 0.000 1.235 94 S HN -0.028 nan 8.310 nan 0.000 0.512 95 V N 0.100 119.904 119.914 -0.184 0.000 2.852 95 V HA 0.810 4.930 4.120 -0.001 0.000 0.300 95 V C -2.105 173.923 176.094 -0.109 0.000 1.205 95 V CA -0.021 62.179 62.300 -0.166 0.000 0.940 95 V CB 1.646 33.365 31.823 -0.174 0.000 1.047 95 V HN 1.144 nan 8.190 nan 0.000 0.429 96 E N 4.338 124.485 120.200 -0.089 0.000 2.307 96 E HA 0.583 4.933 4.350 -0.001 0.000 0.280 96 E C 0.376 176.949 176.600 -0.046 0.000 0.900 96 E CA 0.379 56.742 56.400 -0.061 0.000 0.790 96 E CB 1.751 31.419 29.700 -0.053 0.000 1.261 96 E HN 1.676 nan 8.360 nan 0.000 0.405 97 G N 4.363 113.141 108.800 -0.036 0.000 2.629 97 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.313 97 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.313 97 G C 0.563 175.449 174.900 -0.024 0.000 1.217 97 G CA 0.520 45.606 45.100 -0.023 0.000 0.994 97 G HN 0.608 nan 8.290 nan 0.000 0.549 98 R N 1.079 121.569 120.500 -0.017 0.000 2.359 98 R HA 0.185 4.525 4.340 -0.001 0.000 0.231 98 R C 0.628 176.915 176.300 -0.022 0.000 0.913 98 R CA -0.019 56.074 56.100 -0.013 0.000 1.075 98 R CB 0.429 30.729 30.300 0.001 0.000 1.087 98 R HN 0.333 nan 8.270 nan 0.000 0.515 99 R N 1.255 121.733 120.500 -0.037 0.000 2.338 99 R HA 0.392 4.732 4.340 -0.001 0.000 0.317 99 R C -0.922 175.327 176.300 -0.086 0.000 0.968 99 R CA -0.880 55.191 56.100 -0.048 0.000 0.849 99 R CB 1.572 31.845 30.300 -0.044 0.000 1.128 99 R HN -0.150 nan 8.270 nan 0.000 0.448 100 L N 1.101 122.271 121.223 -0.088 0.000 2.341 100 L HA 0.374 4.714 4.340 -0.001 0.000 0.278 100 L C 0.220 176.956 176.870 -0.224 0.000 1.005 100 L CA -0.197 54.517 54.840 -0.211 0.000 0.818 100 L CB 1.875 43.804 42.059 -0.217 0.000 1.259 100 L HN 0.474 nan 8.230 nan 0.000 0.418 101 S N 1.817 117.318 115.700 -0.331 0.000 2.472 101 S HA 0.757 5.227 4.470 -0.001 0.000 0.303 101 S C -1.589 172.779 174.600 -0.388 0.000 1.099 101 S CA -0.419 57.655 58.200 -0.210 0.000 1.077 101 S CB 0.519 63.655 63.200 -0.107 0.000 1.031 101 S HN 0.393 nan 8.310 nan 0.000 0.487 102 W N 2.730 124.017 121.300 -0.020 0.000 2.736 102 W HA 0.609 5.269 4.660 0.000 0.000 0.335 102 W C -0.057 176.488 176.519 0.043 0.000 1.059 102 W CA -0.983 56.375 57.345 0.020 0.000 1.226 102 W CB 0.879 30.375 29.460 0.060 0.000 1.416 102 W HN 0.574 nan 8.180 nan 0.000 0.505 103 R N 2.230 122.884 120.500 0.257 0.000 2.265 103 R HA 0.628 4.968 4.340 -0.001 0.000 0.314 103 R C -1.146 175.275 176.300 0.202 0.000 1.053 103 R CA -0.413 55.794 56.100 0.179 0.000 0.931 103 R CB 0.485 30.852 30.300 0.112 0.000 1.024 103 R HN 0.438 nan 8.270 nan 0.000 0.457 104 V N 1.598 121.604 119.914 0.153 0.000 2.735 104 V HA 0.890 5.009 4.120 -0.001 0.000 0.310 104 V C -0.808 175.329 176.094 0.071 0.000 1.061 104 V CA -0.462 61.903 62.300 0.108 0.000 0.913 104 V CB 1.853 33.728 31.823 0.087 0.000 1.005 104 V HN 0.930 nan 8.190 nan 0.000 0.428 105 S N 2.033 117.766 115.700 0.055 0.000 2.564 105 S HA 0.986 5.455 4.470 -0.001 0.000 0.274 105 S C -0.565 174.060 174.600 0.042 0.000 1.124 105 S CA -0.273 57.960 58.200 0.055 0.000 0.869 105 S CB 1.837 65.079 63.200 0.070 0.000 1.105 105 S HN 2.367 nan 8.310 nan 0.000 0.472 106 A N 1.461 124.314 122.820 0.054 0.000 2.427 106 A HA 0.861 5.181 4.320 -0.001 0.000 0.298 106 A C -0.912 176.724 177.584 0.087 0.000 1.036 106 A CA -0.719 51.338 52.037 0.032 0.000 0.701 106 A CB 0.851 19.872 19.000 0.035 0.000 1.250 106 A HN 1.558 nan 8.150 nan 0.000 0.412 107 H N -0.439 118.659 119.070 0.047 0.000 2.865 107 H HA 0.711 5.267 4.556 -0.001 0.000 0.372 107 H C -0.732 174.618 175.328 0.038 0.000 1.173 107 H CA -0.415 55.660 56.048 0.045 0.000 1.147 107 H CB 1.549 31.328 29.762 0.028 0.000 1.805 107 H HN 0.367 nan 8.280 nan 0.000 0.553 108 D N 0.564 121.090 120.400 0.209 0.000 2.424 108 D HA 0.198 4.837 4.640 -0.001 0.000 0.220 108 D C 1.407 177.810 176.300 0.172 0.000 1.150 108 D CA 0.038 54.099 54.000 0.102 0.000 0.831 108 D CB -0.046 40.799 40.800 0.075 0.000 0.981 108 D HN 1.124 nan 8.370 nan 0.000 0.500 109 G N -0.794 108.276 108.800 0.451 0.000 2.225 109 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.254 109 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.254 109 G C 0.838 175.791 174.900 0.088 0.000 0.988 109 G CA 0.477 45.716 45.100 0.230 0.000 0.625 109 G HN 0.392 nan 8.290 nan 0.000 0.527 110 V N -0.494 119.476 119.914 0.093 0.000 3.054 110 V HA 0.323 4.443 4.120 -0.001 0.000 0.227 110 V C 0.506 176.620 176.094 0.034 0.000 1.252 110 V CA 1.251 63.575 62.300 0.040 0.000 1.279 110 V CB 0.414 32.259 31.823 0.037 0.000 1.118 110 V HN 0.277 nan 8.190 nan 0.000 0.504 111 D N 0.557 120.999 120.400 0.070 0.000 2.433 111 D HA 0.420 5.060 4.640 -0.001 0.000 0.236 111 D C -0.659 175.713 176.300 0.121 0.000 1.026 111 D CA -0.414 53.628 54.000 0.069 0.000 0.884 111 D CB 2.398 43.240 40.800 0.070 0.000 1.384 111 D HN 0.230 nan 8.370 nan 0.000 0.477 112 E N 0.982 121.244 120.200 0.104 0.000 2.351 112 E HA 0.066 4.416 4.350 -0.001 0.000 0.266 112 E C 0.835 177.518 176.600 0.138 0.000 1.031 112 E CA 0.068 56.554 56.400 0.142 0.000 0.911 112 E CB 0.256 30.014 29.700 0.097 0.000 0.986 112 E HN 0.522 nan 8.360 nan 0.000 0.446 113 I N 1.610 122.280 120.570 0.166 0.000 3.854 113 I HA 0.518 4.688 4.170 -0.001 0.000 0.312 113 I C 0.819 177.068 176.117 0.221 0.000 1.273 113 I CA -0.006 61.420 61.300 0.210 0.000 1.298 113 I CB 0.447 38.607 38.000 0.267 0.000 1.071 113 I HN 0.454 nan 8.210 nan 0.000 0.428 114 G N 0.709 109.589 108.800 0.133 0.000 2.355 114 G HA2 0.489 4.448 3.960 -0.001 0.000 0.296 114 G HA3 0.489 4.448 3.960 -0.001 0.000 0.296 114 G C -1.278 173.658 174.900 0.060 0.000 1.507 114 G CA 0.060 45.215 45.100 0.091 0.000 0.823 114 G HN 0.441 nan 8.290 nan 0.000 0.569 115 S N -1.214 114.518 115.700 0.053 0.000 2.611 115 S HA 1.009 5.479 4.470 -0.001 0.000 0.268 115 S C 0.129 174.760 174.600 0.050 0.000 1.156 115 S CA 0.368 58.598 58.200 0.051 0.000 0.817 115 S CB 1.652 64.888 63.200 0.059 0.000 1.122 115 S HN 2.706 nan 8.310 nan 0.000 0.466 116 G N 0.335 109.172 108.800 0.061 0.000 2.566 116 G HA2 0.539 4.499 3.960 -0.001 0.000 0.138 116 G HA3 0.539 4.499 3.960 -0.001 0.000 0.138 116 G C -0.808 174.148 174.900 0.094 0.000 1.133 116 G CA 0.288 45.428 45.100 0.068 0.000 1.037 116 G HN 1.889 nan 8.290 nan 0.000 0.491 117 T N -2.670 111.950 114.554 0.110 0.000 2.903 117 T HA 0.709 5.059 4.350 -0.001 0.000 0.299 117 T C -1.277 173.555 174.700 0.221 0.000 1.093 117 T CA -0.471 61.720 62.100 0.152 0.000 1.002 117 T CB 2.413 71.344 68.868 0.105 0.000 1.127 117 T HN 1.400 nan 8.240 nan 0.000 0.488 118 H N -0.232 118.925 119.070 0.145 0.000 2.947 118 H HA 0.611 5.166 4.556 -0.000 0.000 0.354 118 H C -1.367 174.094 175.328 0.223 0.000 1.085 118 H CA -0.526 55.609 56.048 0.146 0.000 1.253 118 H CB 1.976 31.805 29.762 0.111 0.000 1.757 118 H HN 0.896 nan 8.280 nan 0.000 0.523 119 E N 4.249 124.314 120.200 -0.225 0.000 2.195 119 E HA 0.556 4.906 4.350 -0.001 0.000 0.271 119 E C -0.785 175.583 176.600 -0.386 0.000 0.923 119 E CA -0.890 55.384 56.400 -0.210 0.000 0.790 119 E CB 1.260 30.920 29.700 -0.067 0.000 1.155 119 E HN 0.664 nan 8.360 nan 0.000 0.402 120 R N 1.247 121.642 120.500 -0.177 0.000 2.837 120 R HA 0.718 5.058 4.340 -0.001 0.000 0.271 120 R C -1.387 174.894 176.300 -0.032 0.000 0.993 120 R CA -1.018 55.022 56.100 -0.100 0.000 0.931 120 R CB 2.157 32.442 30.300 -0.025 0.000 1.206 120 R HN 0.464 nan 8.270 nan 0.000 0.474 121 A N 1.520 124.320 122.820 -0.033 0.000 2.343 121 A HA 0.535 4.855 4.320 -0.001 0.000 0.316 121 A C -0.459 177.105 177.584 -0.033 0.000 1.104 121 A CA -0.676 51.344 52.037 -0.028 0.000 0.768 121 A CB 1.423 20.405 19.000 -0.028 0.000 1.213 121 A HN 0.377 nan 8.150 nan 0.000 0.456 122 V N 3.512 123.417 119.914 -0.014 0.000 2.614 122 V HA 0.375 4.495 4.120 -0.001 0.000 0.291 122 V C 0.288 176.371 176.094 -0.018 0.000 1.049 122 V CA 0.311 62.604 62.300 -0.012 0.000 1.038 122 V CB 0.589 32.417 31.823 0.009 0.000 0.980 122 V HN 0.767 nan 8.190 nan 0.000 0.481 123 I N 1.148 121.698 120.570 -0.034 0.000 2.828 123 I HA 0.561 4.731 4.170 -0.001 0.000 0.302 123 I C -0.441 175.715 176.117 0.065 0.000 1.101 123 I CA -0.920 60.376 61.300 -0.006 0.000 1.031 123 I CB 2.130 40.042 38.000 -0.146 0.000 1.231 123 I HN 0.615 nan 8.210 nan 0.000 0.427 124 H N 5.916 125.007 119.070 0.034 0.000 2.742 124 H HA 0.242 4.798 4.556 -0.001 0.000 0.302 124 H C 0.114 175.493 175.328 0.085 0.000 1.069 124 H CA -0.263 55.815 56.048 0.051 0.000 1.446 124 H CB 1.486 31.283 29.762 0.057 0.000 1.462 124 H HN 0.669 nan 8.280 nan 0.000 0.499 125 L N 4.227 125.531 121.223 0.135 0.000 1.970 125 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 125 L C 2.418 179.506 176.870 0.363 0.000 1.071 125 L CA 1.606 56.565 54.840 0.198 0.000 0.751 125 L CB -1.204 40.890 42.059 0.058 0.000 0.889 125 L HN 0.618 nan 8.230 nan 0.000 0.432 126 E N 0.443 120.922 120.200 0.464 0.000 2.049 126 E HA -0.252 4.098 4.350 -0.001 0.000 0.198 126 E C 2.250 178.970 176.600 0.199 0.000 1.007 126 E CA 1.626 58.232 56.400 0.343 0.000 0.809 126 E CB -0.098 29.856 29.700 0.423 0.000 0.749 126 E HN 0.233 nan 8.360 nan 0.000 0.450 127 K N -1.058 119.385 120.400 0.072 0.000 2.020 127 K HA -0.170 4.149 4.320 -0.001 0.000 0.212 127 K C 2.198 178.843 176.600 0.076 0.000 1.050 127 K CA 1.774 58.010 56.287 -0.085 0.000 0.929 127 K CB -0.506 31.842 32.500 -0.253 0.000 0.714 127 K HN 0.201 nan 8.250 nan 0.000 0.443 128 F N 1.559 121.541 119.950 0.053 0.000 2.186 128 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 128 F C 1.669 177.490 175.800 0.034 0.000 1.090 128 F CA 1.239 59.265 58.000 0.042 0.000 1.307 128 F CB -0.138 38.898 39.000 0.060 0.000 1.019 128 F HN 0.084 nan 8.300 nan 0.000 0.489 129 N N 1.193 119.982 118.700 0.148 0.000 2.120 129 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 129 N C 2.091 177.554 175.510 -0.078 0.000 1.024 129 N CA 1.458 54.525 53.050 0.028 0.000 0.852 129 N CB -0.959 37.597 38.487 0.114 0.000 1.003 129 N HN 0.443 nan 8.380 nan 0.000 0.424 130 A N 1.783 124.575 122.820 -0.046 0.000 1.873 130 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 130 A C 2.151 179.666 177.584 -0.116 0.000 1.193 130 A CA 1.783 53.783 52.037 -0.062 0.000 0.629 130 A CB -0.591 18.382 19.000 -0.045 0.000 0.826 130 A HN 0.292 nan 8.150 nan 0.000 0.447 131 K N -0.699 119.596 120.400 -0.174 0.000 2.015 131 K HA -0.163 4.157 4.320 -0.001 0.000 0.216 131 K C 1.909 178.359 176.600 -0.250 0.000 1.052 131 K CA 1.745 57.901 56.287 -0.218 0.000 0.937 131 K CB -0.703 31.620 32.500 -0.295 0.000 0.719 131 K HN 0.286 nan 8.250 nan 0.000 0.446 132 V N 1.691 121.375 119.914 -0.385 0.000 2.278 132 V HA -0.324 3.796 4.120 -0.001 0.000 0.251 132 V C 2.290 178.297 176.094 -0.145 0.000 1.062 132 V CA 1.908 64.034 62.300 -0.291 0.000 1.038 132 V CB -0.573 31.077 31.823 -0.289 0.000 0.646 132 V HN 0.337 nan 8.190 nan 0.000 0.447 133 R N -0.429 120.003 120.500 -0.112 0.000 2.127 133 R HA -0.216 4.123 4.340 -0.001 0.000 0.238 133 R C 2.280 178.543 176.300 -0.062 0.000 1.134 133 R CA 1.580 57.640 56.100 -0.066 0.000 0.975 133 R CB -0.378 29.893 30.300 -0.048 0.000 0.865 133 R HN 0.644 nan 8.270 nan 0.000 0.447 134 Q N 0.193 119.946 119.800 -0.078 0.000 2.291 134 Q HA -0.112 4.227 4.340 -0.001 0.000 0.206 134 Q C 1.613 177.578 176.000 -0.058 0.000 0.976 134 Q CA 1.029 56.793 55.803 -0.064 0.000 0.875 134 Q CB 0.092 28.785 28.738 -0.075 0.000 0.927 134 Q HN 0.209 nan 8.270 nan 0.000 0.450 135 K N 0.136 120.494 120.400 -0.069 0.000 2.358 135 K HA 0.090 4.409 4.320 -0.001 0.000 0.200 135 K C -0.365 176.212 176.600 -0.039 0.000 1.030 135 K CA 0.078 56.333 56.287 -0.054 0.000 1.097 135 K CB 0.802 33.262 32.500 -0.067 0.000 0.862 135 K HN -0.002 nan 8.250 nan 0.000 0.534 136 T N 3.186 117.717 114.554 -0.039 0.000 2.869 136 T HA 0.236 4.586 4.350 -0.001 0.000 0.295 136 T C -2.063 172.625 174.700 -0.019 0.000 0.987 136 T CA -1.215 60.870 62.100 -0.025 0.000 1.109 136 T CB 1.244 70.097 68.868 -0.024 0.000 0.932 136 T HN 0.110 nan 8.240 nan 0.000 0.518 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 137 P CB 0.000 31.696 31.700 -0.006 0.000 0.726