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 2pwm_1_H DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IEPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.340 177.300 0.067 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 2 I N 0.421 121.014 120.570 0.038 0.000 2.465 2 I HA 0.650 4.821 4.170 0.001 0.000 0.291 2 I C -0.294 175.823 176.117 -0.001 0.000 1.014 2 I CA -1.075 60.251 61.300 0.043 0.000 1.093 2 I CB 2.221 40.252 38.000 0.052 0.000 1.267 2 I HN 0.172 nan 8.210 nan 0.000 0.431 3 V N 5.405 125.314 119.914 -0.008 0.000 3.130 3 V HA 0.407 4.528 4.120 0.001 0.000 0.310 3 V C -1.325 174.763 176.094 -0.011 0.000 1.158 3 V CA -0.529 61.761 62.300 -0.018 0.000 1.029 3 V CB 2.749 34.550 31.823 -0.036 0.000 1.057 3 V HN 0.870 nan 8.190 nan 0.000 0.436 4 Q N 2.936 122.729 119.800 -0.013 0.000 2.314 4 Q HA 0.438 4.779 4.340 0.001 0.000 0.257 4 Q C -0.146 175.847 176.000 -0.012 0.000 0.975 4 Q CA -0.433 55.364 55.803 -0.011 0.000 0.933 4 Q CB 0.528 29.260 28.738 -0.011 0.000 1.195 4 Q HN 0.773 nan 8.270 nan 0.000 0.426 5 N N 2.904 121.598 118.700 -0.010 0.000 2.327 5 N HA 0.042 4.783 4.740 0.001 0.000 0.257 5 N C 0.284 175.788 175.510 -0.010 0.000 1.281 5 N CA -0.591 52.453 53.050 -0.010 0.000 0.942 5 N CB 0.461 38.943 38.487 -0.008 0.000 1.199 5 N HN 0.703 nan 8.380 nan 0.000 0.532 6 L N -1.407 119.811 121.223 -0.009 0.000 2.353 6 L HA -0.129 4.211 4.340 0.001 0.000 0.220 6 L C 1.383 178.248 176.870 -0.008 0.000 1.133 6 L CA 1.175 56.010 54.840 -0.009 0.000 0.798 6 L CB -0.406 41.648 42.059 -0.008 0.000 0.922 6 L HN 0.541 nan 8.230 nan 0.000 0.445 7 Q N -0.434 119.361 119.800 -0.008 0.000 2.425 7 Q HA 0.146 4.487 4.340 0.001 0.000 0.204 7 Q C 1.477 177.472 176.000 -0.008 0.000 0.933 7 Q CA 0.729 56.528 55.803 -0.008 0.000 0.939 7 Q CB 0.522 29.255 28.738 -0.008 0.000 1.044 7 Q HN 0.428 nan 8.270 nan 0.000 0.513 8 G N -0.588 108.207 108.800 -0.008 0.000 2.141 8 G HA2 -0.222 3.738 3.960 0.001 0.000 0.242 8 G HA3 -0.222 3.738 3.960 0.001 0.000 0.242 8 G C -0.071 174.823 174.900 -0.009 0.000 0.982 8 G CA -0.215 44.880 45.100 -0.009 0.000 0.662 8 G HN 0.172 nan 8.290 nan 0.000 0.527 9 Q N -0.134 119.661 119.800 -0.008 0.000 2.227 9 Q HA 0.603 4.943 4.340 0.001 0.000 0.245 9 Q C 0.572 176.568 176.000 -0.006 0.000 0.926 9 Q CA -0.506 55.292 55.803 -0.008 0.000 0.895 9 Q CB 0.944 29.677 28.738 -0.009 0.000 1.230 9 Q HN 0.264 nan 8.270 nan 0.000 0.450 10 M N 2.424 122.022 119.600 -0.004 0.000 2.105 10 M HA 0.269 4.750 4.480 0.001 0.000 0.350 10 M C -0.094 176.211 176.300 0.008 0.000 1.308 10 M CA -0.414 54.887 55.300 0.002 0.000 1.108 10 M CB -0.083 32.520 32.600 0.004 0.000 1.622 10 M HN 0.434 nan 8.290 nan 0.000 0.468 11 V N 0.881 120.805 119.914 0.016 0.000 3.040 11 V HA 0.601 4.722 4.120 0.001 0.000 0.312 11 V C -0.750 175.384 176.094 0.067 0.000 1.115 11 V CA -1.022 61.297 62.300 0.033 0.000 0.998 11 V CB 1.980 33.813 31.823 0.016 0.000 1.042 11 V HN 0.850 nan 8.190 nan 0.000 0.433 12 H N 1.726 120.783 119.070 -0.021 0.000 2.582 12 H HA 0.554 5.111 4.556 0.001 0.000 0.345 12 H C -0.308 175.010 175.328 -0.016 0.000 1.104 12 H CA 0.472 56.509 56.048 -0.019 0.000 1.390 12 H CB 1.234 30.985 29.762 -0.018 0.000 1.461 12 H HN 0.903 nan 8.280 nan 0.000 0.551 13 Q N 3.316 122.803 119.800 -0.522 0.000 2.330 13 Q HA 0.564 4.905 4.340 0.001 0.000 0.269 13 Q C -0.925 174.589 176.000 -0.810 0.000 1.022 13 Q CA -1.246 54.262 55.803 -0.491 0.000 0.796 13 Q CB 1.457 30.049 28.738 -0.242 0.000 1.271 13 Q HN 0.923 nan 8.270 nan 0.000 0.450 14 A N 3.747 126.257 122.820 -0.517 0.000 2.531 14 A HA 0.074 4.395 4.320 0.001 0.000 0.236 14 A C 0.194 177.685 177.584 -0.155 0.000 1.062 14 A CA -0.144 51.733 52.037 -0.267 0.000 0.760 14 A CB -0.083 18.881 19.000 -0.060 0.000 0.995 14 A HN 0.919 nan 8.150 nan 0.000 0.501 15 I N 2.544 123.083 120.570 -0.053 0.000 2.906 15 I HA 0.080 4.251 4.170 0.001 0.000 0.302 15 I C 0.978 177.077 176.117 -0.029 0.000 1.220 15 I CA 0.607 61.885 61.300 -0.036 0.000 1.441 15 I CB 0.447 38.439 38.000 -0.013 0.000 1.336 15 I HN 0.790 nan 8.210 nan 0.000 0.565 16 S N 6.599 122.279 115.700 -0.033 0.000 2.585 16 S HA 0.352 4.823 4.470 0.001 0.000 0.273 16 S C -1.568 173.033 174.600 0.003 0.000 1.339 16 S CA -0.848 57.339 58.200 -0.021 0.000 1.028 16 S CB 1.100 64.284 63.200 -0.026 0.000 0.906 16 S HN 0.619 nan 8.310 nan 0.000 0.528 17 P HA -0.134 nan 4.420 nan 0.000 0.217 17 P C 1.453 178.768 177.300 0.024 0.000 1.151 17 P CA 1.420 64.531 63.100 0.019 0.000 0.849 17 P CB 0.053 31.760 31.700 0.011 0.000 0.787 18 R N -1.505 119.003 120.500 0.014 0.000 2.092 18 R HA -0.039 4.302 4.340 0.001 0.000 0.231 18 R C 2.237 178.555 176.300 0.031 0.000 1.119 18 R CA 1.651 57.761 56.100 0.017 0.000 0.970 18 R CB -0.988 29.315 30.300 0.005 0.000 0.864 18 R HN 0.190 nan 8.270 nan 0.000 0.440 19 T N 1.308 115.877 114.554 0.025 0.000 2.737 19 T HA -0.035 4.316 4.350 0.001 0.000 0.265 19 T C 1.805 176.561 174.700 0.094 0.000 1.038 19 T CA 0.838 62.958 62.100 0.033 0.000 1.144 19 T CB -0.050 68.814 68.868 -0.007 0.000 0.866 19 T HN 0.104 nan 8.240 nan 0.000 0.434 20 L N 1.418 122.698 121.223 0.096 0.000 2.046 20 L HA -0.127 4.213 4.340 0.001 0.000 0.208 20 L C 2.737 179.706 176.870 0.165 0.000 1.077 20 L CA 1.247 56.185 54.840 0.164 0.000 0.747 20 L CB -0.674 41.457 42.059 0.121 0.000 0.896 20 L HN 0.422 nan 8.230 nan 0.000 0.432 21 N N 0.324 119.081 118.700 0.094 0.000 2.061 21 N HA -0.239 4.502 4.740 0.001 0.000 0.193 21 N C 1.815 177.361 175.510 0.060 0.000 1.030 21 N CA 1.724 54.810 53.050 0.061 0.000 0.856 21 N CB 0.106 38.615 38.487 0.036 0.000 1.023 21 N HN 0.328 nan 8.380 nan 0.000 0.424 22 A N 1.281 124.150 122.820 0.081 0.000 1.933 22 A HA -0.174 4.147 4.320 0.001 0.000 0.218 22 A C 2.054 179.719 177.584 0.136 0.000 1.175 22 A CA 1.063 53.148 52.037 0.081 0.000 0.628 22 A CB -1.387 17.660 19.000 0.079 0.000 0.814 22 A HN 0.759 nan 8.150 nan 0.000 0.444 23 W N 0.751 122.045 121.300 -0.011 0.000 2.335 23 W HA -0.199 4.462 4.660 0.001 0.000 0.311 23 W C 1.676 178.185 176.519 -0.017 0.000 1.213 23 W CA 2.000 59.344 57.345 -0.000 0.000 1.274 23 W CB -0.158 29.319 29.460 0.028 0.000 1.148 23 W HN 0.194 nan 8.180 nan 0.000 0.498 24 V N 1.674 121.495 119.914 -0.155 0.000 2.332 24 V HA -0.325 3.795 4.120 0.001 0.000 0.248 24 V C 2.372 178.311 176.094 -0.258 0.000 1.055 24 V CA 2.338 64.475 62.300 -0.272 0.000 1.038 24 V CB -0.874 30.899 31.823 -0.083 0.000 0.651 24 V HN 0.145 nan 8.190 nan 0.000 0.450 25 K N -0.487 119.823 120.400 -0.149 0.000 2.057 25 K HA -0.112 4.209 4.320 0.001 0.000 0.206 25 K C 2.077 178.570 176.600 -0.179 0.000 1.050 25 K CA 1.237 57.447 56.287 -0.127 0.000 0.935 25 K CB -0.348 32.116 32.500 -0.061 0.000 0.715 25 K HN 0.318 nan 8.250 nan 0.000 0.439 26 V N 0.985 120.777 119.914 -0.203 0.000 2.295 26 V HA -0.231 3.890 4.120 0.001 0.000 0.246 26 V C 2.227 178.067 176.094 -0.423 0.000 1.049 26 V CA 1.570 63.730 62.300 -0.235 0.000 1.024 26 V CB -0.269 31.479 31.823 -0.126 0.000 0.648 26 V HN 0.090 nan 8.190 nan 0.000 0.447 27 V N -0.476 119.036 119.914 -0.671 0.000 2.427 27 V HA -0.180 3.941 4.120 0.001 0.000 0.248 27 V C 2.563 178.364 176.094 -0.489 0.000 1.051 27 V CA 1.634 63.452 62.300 -0.804 0.000 1.048 27 V CB -0.618 30.598 31.823 -1.011 0.000 0.666 27 V HN 0.546 nan 8.190 nan 0.000 0.456 28 E N 0.013 120.018 120.200 -0.325 0.000 2.077 28 E HA -0.258 4.092 4.350 0.001 0.000 0.193 28 E C 2.210 178.715 176.600 -0.158 0.000 0.989 28 E CA 1.622 57.912 56.400 -0.183 0.000 0.800 28 E CB -0.035 29.586 29.700 -0.131 0.000 0.746 28 E HN 0.763 nan 8.360 nan 0.000 0.452 29 E N 0.205 120.298 120.200 -0.179 0.000 2.060 29 E HA -0.089 4.262 4.350 0.001 0.000 0.189 29 E C 1.386 177.891 176.600 -0.158 0.000 0.974 29 E CA 0.629 56.948 56.400 -0.136 0.000 0.808 29 E CB 0.320 29.954 29.700 -0.110 0.000 0.768 29 E HN -0.075 nan 8.360 nan 0.000 0.453 30 K N 0.084 120.340 120.400 -0.241 0.000 2.353 30 K HA 0.245 4.565 4.320 0.001 0.000 0.195 30 K C 0.922 177.283 176.600 -0.398 0.000 1.031 30 K CA 0.541 56.680 56.287 -0.248 0.000 1.079 30 K CB 0.889 33.255 32.500 -0.223 0.000 0.857 30 K HN 0.222 nan 8.250 nan 0.000 0.535 31 A N 1.684 124.169 122.820 -0.558 0.000 5.481 31 A HA -0.291 4.030 4.320 0.001 0.000 0.318 31 A C 0.319 177.079 177.584 -1.374 0.000 1.837 31 A CA 1.643 53.106 52.037 -0.957 0.000 0.717 31 A CB -1.618 17.028 19.000 -0.590 0.000 1.349 31 A HN 0.279 nan 8.150 nan 0.000 0.388 32 F N 1.454 120.690 119.950 -1.190 0.000 2.923 32 F HA 0.399 4.927 4.527 0.001 0.000 0.314 32 F C 1.414 176.986 175.800 -0.380 0.000 1.196 32 F CA 0.485 58.020 58.000 -0.775 0.000 1.320 32 F CB 0.199 38.803 39.000 -0.660 0.000 0.953 32 F HN 0.692 nan 8.300 nan 0.000 0.505 33 S N -0.551 115.036 115.700 -0.188 0.000 2.580 33 S HA 0.132 4.602 4.470 0.001 0.000 0.266 33 S C -1.589 173.031 174.600 0.034 0.000 1.354 33 S CA -0.904 57.309 58.200 0.022 0.000 1.008 33 S CB 0.915 64.118 63.200 0.005 0.000 0.898 33 S HN 0.012 nan 8.310 nan 0.000 0.555 34 P HA -0.159 nan 4.420 nan 0.000 0.217 34 P C 1.046 178.377 177.300 0.052 0.000 1.151 34 P CA 1.577 64.716 63.100 0.065 0.000 0.849 34 P CB -0.085 31.651 31.700 0.059 0.000 0.787 35 E N -0.906 119.311 120.200 0.028 0.000 2.333 35 E HA -0.109 4.242 4.350 0.001 0.000 0.198 35 E C 1.912 178.532 176.600 0.034 0.000 1.007 35 E CA 0.424 56.839 56.400 0.024 0.000 0.845 35 E CB -0.617 29.084 29.700 0.002 0.000 0.766 35 E HN 0.103 nan 8.360 nan 0.000 0.507 36 V N 0.975 120.899 119.914 0.018 0.000 2.427 36 V HA -0.231 3.889 4.120 0.001 0.000 0.248 36 V C 1.841 178.057 176.094 0.203 0.000 1.051 36 V CA 1.263 63.599 62.300 0.061 0.000 1.048 36 V CB -0.151 31.634 31.823 -0.063 0.000 0.666 36 V HN 0.143 nan 8.190 nan 0.000 0.456 37 I N 0.929 121.602 120.570 0.171 0.000 2.127 37 I HA -0.111 4.060 4.170 0.001 0.000 0.241 37 I C -0.025 176.215 176.117 0.205 0.000 1.075 37 I CA 1.824 63.249 61.300 0.208 0.000 1.334 37 I CB -2.318 35.769 38.000 0.145 0.000 1.040 37 I HN 0.330 nan 8.210 nan 0.000 0.405 38 P HA -0.161 nan 4.420 nan 0.000 0.216 38 P C 1.995 179.349 177.300 0.091 0.000 1.150 38 P CA 1.615 64.770 63.100 0.092 0.000 0.837 38 P CB -0.175 31.563 31.700 0.062 0.000 0.786 39 M N -1.994 117.685 119.600 0.133 0.000 2.077 39 M HA -0.091 4.390 4.480 0.001 0.000 0.261 39 M C 2.197 178.600 176.300 0.172 0.000 1.070 39 M CA 1.432 56.820 55.300 0.146 0.000 1.125 39 M CB -1.855 30.852 32.600 0.177 0.000 1.339 39 M HN -0.096 nan 8.290 nan 0.000 0.409 40 F N 1.469 121.504 119.950 0.142 0.000 2.063 40 F HA -0.268 4.260 4.527 0.001 0.000 0.298 40 F C 2.562 178.286 175.800 -0.127 0.000 1.109 40 F CA 2.082 60.046 58.000 -0.060 0.000 1.212 40 F CB -0.609 38.374 39.000 -0.027 0.000 0.973 40 F HN 0.101 nan 8.300 nan 0.000 0.480 41 S N 0.241 115.877 115.700 -0.107 0.000 2.365 41 S HA -0.237 4.234 4.470 0.001 0.000 0.225 41 S C 2.289 176.738 174.600 -0.253 0.000 1.039 41 S CA 1.359 59.437 58.200 -0.203 0.000 1.033 41 S CB -0.992 62.200 63.200 -0.013 0.000 0.887 41 S HN 0.593 nan 8.310 nan 0.000 0.447 42 A N 1.106 123.837 122.820 -0.149 0.000 1.873 42 A HA 0.025 4.346 4.320 0.001 0.000 0.215 42 A C 2.094 179.573 177.584 -0.175 0.000 1.186 42 A CA 1.172 53.135 52.037 -0.125 0.000 0.616 42 A CB -0.714 18.253 19.000 -0.055 0.000 0.823 42 A HN 0.469 nan 8.150 nan 0.000 0.442 43 L N 0.552 121.654 121.223 -0.202 0.000 2.275 43 L HA -0.106 4.235 4.340 0.001 0.000 0.215 43 L C 2.374 179.038 176.870 -0.343 0.000 1.119 43 L CA 1.344 56.060 54.840 -0.207 0.000 0.790 43 L CB -0.258 41.738 42.059 -0.106 0.000 0.919 43 L HN 0.569 nan 8.230 nan 0.000 0.443 44 S N -1.678 113.686 115.700 -0.560 0.000 2.605 44 S HA -0.003 4.468 4.470 0.001 0.000 0.217 44 S C 0.607 174.984 174.600 -0.371 0.000 0.958 44 S CA -0.505 57.341 58.200 -0.591 0.000 0.919 44 S CB -0.317 62.246 63.200 -1.061 0.000 0.780 44 S HN 0.378 nan 8.310 nan 0.000 0.507 45 E N 1.294 121.328 120.200 -0.278 0.000 2.417 45 E HA 0.347 4.697 4.350 0.001 0.000 0.261 45 E C 1.198 177.715 176.600 -0.138 0.000 1.000 45 E CA 0.812 57.102 56.400 -0.184 0.000 0.919 45 E CB -0.356 29.263 29.700 -0.135 0.000 0.955 45 E HN 0.493 nan 8.360 nan 0.000 0.455 46 G N 2.564 111.298 108.800 -0.110 0.000 2.184 46 G HA2 -0.325 3.636 3.960 0.001 0.000 0.264 46 G HA3 -0.325 3.636 3.960 0.001 0.000 0.264 46 G C 0.275 175.142 174.900 -0.055 0.000 0.975 46 G CA 0.084 45.142 45.100 -0.070 0.000 0.642 46 G HN 0.884 nan 8.290 nan 0.000 0.536 47 A N 0.664 123.429 122.820 -0.091 0.000 2.425 47 A HA 0.684 5.004 4.320 0.001 0.000 0.249 47 A C 1.074 178.643 177.584 -0.024 0.000 1.084 47 A CA 1.090 53.088 52.037 -0.064 0.000 0.781 47 A CB 0.206 19.123 19.000 -0.138 0.000 1.019 47 A HN 1.715 nan 8.150 nan 0.000 0.490 48 T N 0.494 115.062 114.554 0.023 0.000 2.816 48 T HA 0.384 4.735 4.350 0.001 0.000 0.282 48 T C -1.981 172.736 174.700 0.027 0.000 0.993 48 T CA -1.275 60.828 62.100 0.004 0.000 0.994 48 T CB 0.565 69.396 68.868 -0.061 0.000 1.025 48 T HN 0.313 nan 8.240 nan 0.000 0.529 49 P HA -0.151 nan 4.420 nan 0.000 0.216 49 P C 1.828 179.207 177.300 0.131 0.000 1.150 49 P CA 1.142 64.340 63.100 0.163 0.000 0.837 49 P CB 0.004 31.703 31.700 -0.001 0.000 0.786 50 Q N 0.088 119.902 119.800 0.024 0.000 2.061 50 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 50 Q C 1.467 177.501 176.000 0.057 0.000 0.984 50 Q CA 2.007 57.819 55.803 0.014 0.000 0.846 50 Q CB -0.616 28.074 28.738 -0.081 0.000 0.902 50 Q HN 0.181 nan 8.270 nan 0.000 0.421 51 D N 0.580 121.015 120.400 0.057 0.000 2.117 51 D HA -0.148 4.493 4.640 0.001 0.000 0.197 51 D C 2.132 178.444 176.300 0.020 0.000 0.987 51 D CA 1.077 55.115 54.000 0.063 0.000 0.829 51 D CB -0.201 40.635 40.800 0.060 0.000 0.961 51 D HN 0.342 nan 8.370 nan 0.000 0.460 52 L N 0.695 121.930 121.223 0.019 0.000 2.046 52 L HA -0.184 4.157 4.340 0.001 0.000 0.208 52 L C 1.997 178.888 176.870 0.035 0.000 1.077 52 L CA 1.163 55.990 54.840 -0.021 0.000 0.747 52 L CB -0.513 41.487 42.059 -0.098 0.000 0.896 52 L HN 0.012 nan 8.230 nan 0.000 0.432 53 N N -1.219 117.560 118.700 0.132 0.000 2.223 53 N HA -0.152 4.589 4.740 0.001 0.000 0.185 53 N C 1.630 177.208 175.510 0.113 0.000 1.016 53 N CA 1.460 54.598 53.050 0.147 0.000 0.863 53 N CB -0.013 38.576 38.487 0.170 0.000 0.983 53 N HN 0.268 nan 8.380 nan 0.000 0.429 54 T N 0.967 115.578 114.554 0.095 0.000 2.737 54 T HA -0.083 4.268 4.350 0.001 0.000 0.265 54 T C 1.917 176.697 174.700 0.133 0.000 1.038 54 T CA 1.002 63.163 62.100 0.103 0.000 1.144 54 T CB -0.121 68.798 68.868 0.085 0.000 0.866 54 T HN 0.212 nan 8.240 nan 0.000 0.434 55 M N 0.636 120.281 119.600 0.076 0.000 2.080 55 M HA -0.033 4.448 4.480 0.001 0.000 0.260 55 M C 2.224 178.722 176.300 0.329 0.000 1.068 55 M CA 1.626 56.970 55.300 0.074 0.000 1.109 55 M CB -0.680 31.729 32.600 -0.319 0.000 1.342 55 M HN 0.177 nan 8.290 nan 0.000 0.405 56 L N -0.286 121.055 121.223 0.197 0.000 2.191 56 L HA -0.183 4.158 4.340 0.001 0.000 0.212 56 L C 0.948 177.951 176.870 0.221 0.000 1.103 56 L CA 1.087 56.054 54.840 0.212 0.000 0.769 56 L CB -0.661 41.455 42.059 0.094 0.000 0.908 56 L HN 0.383 nan 8.230 nan 0.000 0.438 57 N N -1.478 117.339 118.700 0.195 0.000 2.268 57 N HA -0.024 4.716 4.740 0.001 0.000 0.204 57 N C 0.967 176.577 175.510 0.166 0.000 1.124 57 N CA 0.350 53.496 53.050 0.159 0.000 0.838 57 N CB 0.444 39.004 38.487 0.121 0.000 0.994 57 N HN 0.216 nan 8.380 nan 0.000 0.489 58 T N -3.481 111.209 114.554 0.227 0.000 3.054 58 T HA 0.210 4.561 4.350 0.001 0.000 0.255 58 T C 0.434 175.218 174.700 0.141 0.000 1.035 58 T CA -0.225 61.989 62.100 0.190 0.000 0.941 58 T CB 0.064 69.078 68.868 0.244 0.000 1.026 58 T HN -0.232 nan 8.240 nan 0.000 0.533 59 V N 2.599 122.621 119.914 0.180 0.000 2.427 59 V HA 0.556 4.676 4.120 0.001 0.000 0.268 59 V C 1.059 177.236 176.094 0.139 0.000 1.046 59 V CA -0.615 61.769 62.300 0.141 0.000 0.970 59 V CB 0.518 32.508 31.823 0.279 0.000 1.001 59 V HN 0.581 nan 8.190 nan 0.000 0.476 60 G N 3.707 112.565 108.800 0.097 0.000 2.338 60 G HA2 0.551 4.512 3.960 0.001 0.000 0.295 60 G HA3 0.551 4.512 3.960 0.001 0.000 0.295 60 G C 0.552 175.523 174.900 0.118 0.000 1.132 60 G CA 0.575 45.722 45.100 0.078 0.000 0.922 60 G HN 1.391 nan 8.290 nan 0.000 0.427 61 G N 2.559 111.396 108.800 0.062 0.000 2.525 61 G HA2 -0.185 3.775 3.960 0.001 0.000 0.248 61 G HA3 -0.185 3.775 3.960 0.001 0.000 0.248 61 G C 0.363 175.313 174.900 0.084 0.000 1.238 61 G CA 0.022 45.103 45.100 -0.031 0.000 0.926 61 G HN 1.733 nan 8.290 nan 0.000 0.574 62 H N -0.360 118.794 119.070 0.140 0.000 2.626 62 H HA -0.171 4.386 4.556 0.001 0.000 0.317 62 H C 1.822 177.216 175.328 0.110 0.000 1.140 62 H CA 1.440 57.606 56.048 0.197 0.000 1.134 62 H CB -1.365 28.602 29.762 0.341 0.000 1.486 62 H HN 0.687 nan 8.280 nan 0.000 0.417 63 Q N 0.135 120.002 119.800 0.112 0.000 2.079 63 Q HA -0.027 4.314 4.340 0.001 0.000 0.200 63 Q C 2.554 178.589 176.000 0.059 0.000 0.974 63 Q CA 1.628 57.474 55.803 0.072 0.000 0.840 63 Q CB 0.120 28.881 28.738 0.039 0.000 0.898 63 Q HN 0.630 nan 8.270 nan 0.000 0.430 64 A N 0.803 123.661 122.820 0.062 0.000 1.877 64 A HA -0.165 4.156 4.320 0.001 0.000 0.216 64 A C 2.252 179.855 177.584 0.031 0.000 1.186 64 A CA 1.681 53.741 52.037 0.038 0.000 0.620 64 A CB -0.932 18.084 19.000 0.026 0.000 0.822 64 A HN 0.422 nan 8.150 nan 0.000 0.443 65 A N -0.873 121.987 122.820 0.067 0.000 1.877 65 A HA -0.126 4.195 4.320 0.001 0.000 0.216 65 A C 2.162 179.686 177.584 -0.100 0.000 1.186 65 A CA 2.037 54.064 52.037 -0.016 0.000 0.620 65 A CB -0.498 18.492 19.000 -0.018 0.000 0.822 65 A HN 0.420 nan 8.150 nan 0.000 0.443 66 M N -0.920 118.647 119.600 -0.055 0.000 2.159 66 M HA -0.160 4.321 4.480 0.001 0.000 0.263 66 M C 2.210 178.494 176.300 -0.025 0.000 1.063 66 M CA 1.834 57.102 55.300 -0.052 0.000 1.110 66 M CB -1.296 31.316 32.600 0.020 0.000 1.374 66 M HN 0.576 nan 8.290 nan 0.000 0.411 67 Q N 0.288 120.085 119.800 -0.006 0.000 2.084 67 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 67 Q C 2.044 178.036 176.000 -0.013 0.000 0.978 67 Q CA 1.721 57.523 55.803 -0.001 0.000 0.844 67 Q CB -0.404 28.337 28.738 0.005 0.000 0.898 67 Q HN 0.519 nan 8.270 nan 0.000 0.426 68 M N -1.055 118.529 119.600 -0.026 0.000 2.159 68 M HA -0.140 4.340 4.480 0.001 0.000 0.263 68 M C 1.487 177.763 176.300 -0.041 0.000 1.063 68 M CA 1.051 56.332 55.300 -0.032 0.000 1.110 68 M CB -0.074 32.504 32.600 -0.036 0.000 1.374 68 M HN 0.386 nan 8.290 nan 0.000 0.411 69 L N 0.669 121.854 121.223 -0.063 0.000 2.027 69 L HA -0.188 4.153 4.340 0.001 0.000 0.206 69 L C 2.264 179.131 176.870 -0.005 0.000 1.074 69 L CA 1.951 56.755 54.840 -0.060 0.000 0.745 69 L CB -0.929 41.062 42.059 -0.113 0.000 0.898 69 L HN 0.302 nan 8.230 nan 0.000 0.433 70 K N -0.441 119.962 120.400 0.006 0.000 2.063 70 K HA -0.229 4.092 4.320 0.001 0.000 0.208 70 K C 1.901 178.513 176.600 0.019 0.000 1.048 70 K CA 1.854 58.161 56.287 0.033 0.000 0.928 70 K CB -0.084 32.434 32.500 0.031 0.000 0.713 70 K HN 0.443 nan 8.250 nan 0.000 0.442 71 E N -0.436 119.764 120.200 -0.000 0.000 2.085 71 E HA -0.178 4.173 4.350 0.001 0.000 0.194 71 E C 1.956 178.541 176.600 -0.025 0.000 0.994 71 E CA 1.960 58.352 56.400 -0.013 0.000 0.801 71 E CB -0.085 29.606 29.700 -0.016 0.000 0.743 71 E HN 0.348 nan 8.360 nan 0.000 0.453 72 T N 1.005 115.547 114.554 -0.020 0.000 2.737 72 T HA -0.113 4.238 4.350 0.001 0.000 0.265 72 T C 1.967 176.643 174.700 -0.040 0.000 1.038 72 T CA 0.927 63.009 62.100 -0.030 0.000 1.144 72 T CB -0.194 68.667 68.868 -0.012 0.000 0.866 72 T HN 0.089 nan 8.240 nan 0.000 0.434 73 I N 1.609 122.198 120.570 0.032 0.000 2.208 73 I HA -0.206 3.965 4.170 0.001 0.000 0.245 73 I C 2.425 178.507 176.117 -0.059 0.000 1.097 73 I CA 0.971 62.327 61.300 0.093 0.000 1.363 73 I CB -0.363 37.795 38.000 0.263 0.000 1.051 73 I HN 0.154 nan 8.210 nan 0.000 0.413 74 N N 0.490 119.167 118.700 -0.038 0.000 2.166 74 N HA -0.232 4.509 4.740 0.001 0.000 0.186 74 N C 1.822 177.256 175.510 -0.125 0.000 1.019 74 N CA 1.366 54.379 53.050 -0.062 0.000 0.856 74 N CB -0.258 38.211 38.487 -0.030 0.000 0.993 74 N HN 0.406 nan 8.380 nan 0.000 0.426 75 E N 1.067 121.184 120.200 -0.138 0.000 2.158 75 E HA -0.068 4.283 4.350 0.001 0.000 0.191 75 E C 1.406 177.851 176.600 -0.259 0.000 0.982 75 E CA 0.995 57.303 56.400 -0.153 0.000 0.823 75 E CB -0.005 29.631 29.700 -0.106 0.000 0.766 75 E HN 0.147 nan 8.360 nan 0.000 0.468 76 E N 0.325 120.264 120.200 -0.435 0.000 2.107 76 E HA -0.067 4.284 4.350 0.001 0.000 0.191 76 E C 1.973 177.966 176.600 -1.013 0.000 0.982 76 E CA 1.085 56.998 56.400 -0.812 0.000 0.809 76 E CB -0.407 28.472 29.700 -1.368 0.000 0.756 76 E HN 0.393 nan 8.360 nan 0.000 0.459 77 A N 1.480 123.766 122.820 -0.891 0.000 1.902 77 A HA -0.057 4.263 4.320 0.001 0.000 0.217 77 A C 2.405 179.904 177.584 -0.141 0.000 1.181 77 A CA 1.913 53.653 52.037 -0.495 0.000 0.623 77 A CB -0.500 18.398 19.000 -0.170 0.000 0.818 77 A HN 0.255 nan 8.150 nan 0.000 0.443 78 A N -0.552 122.185 122.820 -0.139 0.000 1.930 78 A HA -0.115 4.206 4.320 0.001 0.000 0.217 78 A C 1.936 179.502 177.584 -0.029 0.000 1.175 78 A CA 1.594 53.598 52.037 -0.055 0.000 0.627 78 A CB -0.345 18.619 19.000 -0.060 0.000 0.815 78 A HN 0.440 nan 8.150 nan 0.000 0.443 79 E N -1.027 119.133 120.200 -0.067 0.000 2.152 79 E HA -0.150 4.200 4.350 0.001 0.000 0.192 79 E C 1.792 178.428 176.600 0.060 0.000 0.983 79 E CA 0.462 56.845 56.400 -0.028 0.000 0.818 79 E CB -0.369 29.295 29.700 -0.059 0.000 0.758 79 E HN 0.875 nan 8.360 nan 0.000 0.467 80 W N 2.324 123.589 121.300 -0.058 0.000 2.355 80 W HA -0.204 4.457 4.660 0.001 0.000 0.309 80 W C 1.072 177.688 176.519 0.162 0.000 1.206 80 W CA 1.608 59.027 57.345 0.123 0.000 1.284 80 W CB -0.084 29.465 29.460 0.150 0.000 1.145 80 W HN 0.027 nan 8.180 nan 0.000 0.502 81 D N -0.304 120.241 120.400 0.242 0.000 2.117 81 D HA -0.202 4.439 4.640 0.001 0.000 0.197 81 D C 2.207 178.526 176.300 0.032 0.000 0.987 81 D CA 1.582 55.666 54.000 0.140 0.000 0.829 81 D CB -0.548 40.318 40.800 0.111 0.000 0.961 81 D HN 0.206 nan 8.370 nan 0.000 0.460 82 R N 0.261 120.764 120.500 0.005 0.000 2.096 82 R HA -0.016 4.324 4.340 0.001 0.000 0.235 82 R C 1.820 178.062 176.300 -0.098 0.000 1.127 82 R CA 0.778 56.854 56.100 -0.039 0.000 0.968 82 R CB -0.093 30.185 30.300 -0.038 0.000 0.861 82 R HN 0.187 nan 8.270 nan 0.000 0.440 83 L N -0.288 120.847 121.223 -0.145 0.000 2.607 83 L HA 0.123 4.464 4.340 0.001 0.000 0.228 83 L C -0.132 176.364 176.870 -0.624 0.000 1.123 83 L CA 0.033 54.678 54.840 -0.324 0.000 0.890 83 L CB 0.296 42.147 42.059 -0.347 0.000 1.103 83 L HN 0.165 nan 8.230 nan 0.000 0.468 84 H N -1.074 117.783 119.070 -0.356 0.000 2.348 84 H HA 0.280 4.837 4.556 0.001 0.000 0.232 84 H C -2.377 172.828 175.328 -0.205 0.000 1.419 84 H CA -1.866 53.969 56.048 -0.356 0.000 1.416 84 H CB 0.137 29.552 29.762 -0.578 0.000 1.510 84 H HN -0.081 nan 8.280 nan 0.000 0.507 85 P HA -0.006 nan 4.420 nan 0.000 0.265 85 P C -0.445 176.790 177.300 -0.108 0.000 1.193 85 P CA -0.115 62.927 63.100 -0.097 0.000 0.765 85 P CB 0.934 32.563 31.700 -0.117 0.000 0.823 86 V N 0.183 120.044 119.914 -0.089 0.000 3.040 86 V HA 0.509 4.630 4.120 0.001 0.000 0.312 86 V C -0.200 175.828 176.094 -0.111 0.000 1.115 86 V CA -0.964 61.270 62.300 -0.111 0.000 0.998 86 V CB 1.416 33.233 31.823 -0.011 0.000 1.042 86 V HN 0.499 nan 8.190 nan 0.000 0.433 87 H N 1.307 120.390 119.070 0.022 0.000 2.660 87 H HA 0.582 5.139 4.556 0.001 0.000 0.374 87 H C 0.989 176.333 175.328 0.027 0.000 1.291 87 H CA 0.023 56.084 56.048 0.021 0.000 1.437 87 H CB 0.924 30.699 29.762 0.020 0.000 1.509 87 H HN 1.074 nan 8.280 nan 0.000 0.614 88 A N 2.158 125.081 122.820 0.171 0.000 3.052 88 A HA 0.428 4.749 4.320 0.001 0.000 0.266 88 A C 0.849 178.485 177.584 0.086 0.000 1.855 88 A CA 0.592 52.688 52.037 0.097 0.000 1.473 88 A CB -1.496 17.543 19.000 0.065 0.000 1.038 88 A HN 0.991 nan 8.150 nan 0.000 0.619 89 G N 1.475 110.333 108.800 0.096 0.000 2.662 89 G HA2 -0.009 3.951 3.960 0.001 0.000 0.686 89 G HA3 -0.009 3.951 3.960 0.001 0.000 0.686 89 G C -2.699 172.259 174.900 0.097 0.000 1.271 89 G CA -0.564 44.586 45.100 0.084 0.000 0.816 89 G HN 0.588 nan 8.290 nan 0.000 0.608 90 P HA 0.311 nan 4.420 nan 0.000 0.269 90 P C 1.078 178.418 177.300 0.065 0.000 1.209 90 P CA -0.283 62.869 63.100 0.086 0.000 0.776 90 P CB 0.771 32.515 31.700 0.073 0.000 0.876 91 I N 0.250 120.860 120.570 0.066 0.000 2.315 91 I HA -0.137 4.034 4.170 0.001 0.000 0.248 91 I C 1.324 177.456 176.117 0.025 0.000 1.117 91 I CA 1.453 62.770 61.300 0.028 0.000 1.404 91 I CB -0.328 37.684 38.000 0.019 0.000 1.071 91 I HN 0.298 nan 8.210 nan 0.000 0.419 92 E N 1.778 122.000 120.200 0.037 0.000 2.130 92 E HA 0.123 4.474 4.350 0.001 0.000 0.284 92 E C -1.519 175.099 176.600 0.031 0.000 1.018 92 E CA -1.769 54.650 56.400 0.032 0.000 0.817 92 E CB 0.805 30.528 29.700 0.039 0.000 1.078 92 E HN 0.045 nan 8.360 nan 0.000 0.396 93 P HA -0.200 nan 4.420 nan 0.000 0.217 93 P C 1.109 178.422 177.300 0.022 0.000 1.162 93 P CA 1.394 64.507 63.100 0.020 0.000 0.901 93 P CB 0.174 31.883 31.700 0.014 0.000 0.793 94 G N -0.912 107.901 108.800 0.021 0.000 2.956 94 G HA2 -0.098 3.863 3.960 0.001 0.000 0.207 94 G HA3 -0.098 3.863 3.960 0.001 0.000 0.207 94 G C 0.730 175.646 174.900 0.027 0.000 1.162 94 G CA -0.162 44.949 45.100 0.019 0.000 0.796 94 G HN 0.330 nan 8.290 nan 0.000 0.527 95 Q N 0.226 120.049 119.800 0.039 0.000 2.352 95 Q HA 0.300 4.641 4.340 0.001 0.000 0.260 95 Q C 0.251 176.284 176.000 0.054 0.000 0.976 95 Q CA -0.553 55.283 55.803 0.055 0.000 0.881 95 Q CB 0.684 29.460 28.738 0.065 0.000 1.235 95 Q HN 0.287 nan 8.270 nan 0.000 0.419 96 M N 4.890 124.526 119.600 0.060 0.000 2.303 96 M HA 0.022 4.503 4.480 0.001 0.000 0.350 96 M C 0.118 176.485 176.300 0.112 0.000 1.518 96 M CA 0.215 55.545 55.300 0.049 0.000 1.070 96 M CB 0.270 32.888 32.600 0.030 0.000 1.910 96 M HN 0.528 nan 8.290 nan 0.000 0.458 97 R N 4.202 124.793 120.500 0.151 0.000 2.738 97 R HA 0.183 4.523 4.340 0.001 0.000 0.268 97 R C -0.808 175.686 176.300 0.323 0.000 1.062 97 R CA -0.557 55.666 56.100 0.205 0.000 1.158 97 R CB 0.389 30.805 30.300 0.194 0.000 1.046 97 R HN 0.534 nan 8.270 nan 0.000 0.493 98 E N 2.532 122.839 120.200 0.178 0.000 2.338 98 E HA 0.189 4.539 4.350 0.001 0.000 0.272 98 E C -2.001 174.583 176.600 -0.026 0.000 1.029 98 E CA -1.895 54.545 56.400 0.066 0.000 0.872 98 E CB 0.980 30.702 29.700 0.036 0.000 1.015 98 E HN 0.508 nan 8.360 nan 0.000 0.417 99 P HA 0.149 nan 4.420 nan 0.000 0.275 99 P C -0.078 177.076 177.300 -0.244 0.000 1.227 99 P CA -0.176 62.513 63.100 -0.684 0.000 0.781 99 P CB 0.944 31.715 31.700 -1.549 0.000 0.906 100 R N 1.325 121.747 120.500 -0.130 0.000 2.608 100 R HA 0.356 4.696 4.340 0.001 0.000 0.255 100 R C 1.955 178.232 176.300 -0.038 0.000 1.086 100 R CA -0.406 55.711 56.100 0.028 0.000 1.125 100 R CB -0.256 30.078 30.300 0.057 0.000 1.193 100 R HN 0.577 nan 8.270 nan 0.000 0.553 101 G N 0.341 109.208 108.800 0.111 0.000 2.476 101 G HA2 -0.327 3.634 3.960 0.001 0.000 0.218 101 G HA3 -0.327 3.634 3.960 0.001 0.000 0.218 101 G C 1.360 176.279 174.900 0.032 0.000 1.164 101 G CA 1.488 46.667 45.100 0.132 0.000 0.768 101 G HN 0.621 nan 8.290 nan 0.000 0.560 102 S N 0.567 116.266 115.700 -0.001 0.000 2.423 102 S HA -0.080 4.391 4.470 0.001 0.000 0.231 102 S C 1.723 176.276 174.600 -0.078 0.000 1.014 102 S CA 1.574 59.756 58.200 -0.030 0.000 0.965 102 S CB -0.171 63.027 63.200 -0.003 0.000 0.785 102 S HN 0.380 nan 8.310 nan 0.000 0.495 103 D N 1.984 122.328 120.400 -0.093 0.000 2.097 103 D HA 0.051 4.692 4.640 0.001 0.000 0.197 103 D C 1.970 178.124 176.300 -0.244 0.000 0.984 103 D CA 1.092 55.035 54.000 -0.096 0.000 0.826 103 D CB -0.333 40.398 40.800 -0.116 0.000 0.973 103 D HN 0.441 nan 8.370 nan 0.000 0.460 104 I N 1.467 121.774 120.570 -0.438 0.000 2.226 104 I HA -0.218 3.952 4.170 0.001 0.000 0.245 104 I C 2.357 178.001 176.117 -0.789 0.000 1.100 104 I CA 1.022 61.932 61.300 -0.650 0.000 1.374 104 I CB -0.171 37.247 38.000 -0.969 0.000 1.057 104 I HN -0.094 nan 8.210 nan 0.000 0.413 105 A N 0.180 122.568 122.820 -0.720 0.000 2.206 105 A HA 0.243 4.564 4.320 0.001 0.000 0.211 105 A C 1.860 179.072 177.584 -0.620 0.000 1.158 105 A CA 0.876 52.239 52.037 -1.123 0.000 0.761 105 A CB -0.646 18.081 19.000 -0.455 0.000 0.801 105 A HN 0.605 nan 8.150 nan 0.000 0.473 106 G N -1.384 107.220 108.800 -0.327 0.000 2.132 106 G HA2 -0.292 3.669 3.960 0.001 0.000 0.234 106 G HA3 -0.292 3.669 3.960 0.001 0.000 0.234 106 G C 0.923 175.787 174.900 -0.060 0.000 0.989 106 G CA 1.336 46.358 45.100 -0.130 0.000 0.676 106 G HN 1.270 nan 8.290 nan 0.000 0.522 107 T N -3.526 110.990 114.554 -0.063 0.000 3.031 107 T HA 0.190 4.541 4.350 0.001 0.000 0.254 107 T C 2.050 176.748 174.700 -0.002 0.000 1.060 107 T CA 2.092 64.180 62.100 -0.020 0.000 1.135 107 T CB -0.035 68.825 68.868 -0.013 0.000 0.896 107 T HN 1.002 nan 8.240 nan 0.000 0.472 108 T N 0.201 114.757 114.554 0.005 0.000 3.084 108 T HA 0.374 4.725 4.350 0.001 0.000 0.270 108 T C 0.547 175.279 174.700 0.053 0.000 1.008 108 T CA -0.131 61.986 62.100 0.028 0.000 0.900 108 T CB -0.035 68.854 68.868 0.035 0.000 1.084 108 T HN 0.500 nan 8.240 nan 0.000 0.538 109 S N 1.699 117.436 115.700 0.062 0.000 2.537 109 S HA 0.649 5.120 4.470 0.001 0.000 0.301 109 S C 0.140 174.749 174.600 0.014 0.000 1.092 109 S CA -0.675 57.584 58.200 0.099 0.000 1.048 109 S CB 1.431 64.799 63.200 0.280 0.000 1.053 109 S HN 0.460 nan 8.310 nan 0.000 0.501 110 T N 0.332 114.860 114.554 -0.044 0.000 2.828 110 T HA 0.316 4.666 4.350 0.001 0.000 0.290 110 T C 1.138 175.775 174.700 -0.105 0.000 1.019 110 T CA -0.756 61.301 62.100 -0.073 0.000 1.031 110 T CB 0.457 69.272 68.868 -0.088 0.000 1.001 110 T HN 0.507 nan 8.240 nan 0.000 0.531 111 L N 1.673 122.828 121.223 -0.112 0.000 2.043 111 L HA -0.165 4.176 4.340 0.001 0.000 0.212 111 L C 2.853 179.625 176.870 -0.165 0.000 1.075 111 L CA 2.095 56.836 54.840 -0.166 0.000 0.752 111 L CB -1.228 40.718 42.059 -0.188 0.000 0.891 111 L HN 0.931 nan 8.230 nan 0.000 0.432 112 Q N -1.300 118.414 119.800 -0.145 0.000 2.124 112 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 112 Q C 1.952 177.796 176.000 -0.260 0.000 0.977 112 Q CA 1.879 57.589 55.803 -0.156 0.000 0.850 112 Q CB -0.619 28.044 28.738 -0.124 0.000 0.901 112 Q HN 0.596 nan 8.270 nan 0.000 0.429 113 E N 1.152 121.140 120.200 -0.354 0.000 2.072 113 E HA -0.207 4.144 4.350 0.001 0.000 0.191 113 E C 2.211 178.331 176.600 -0.800 0.000 0.985 113 E CA 1.282 57.247 56.400 -0.725 0.000 0.801 113 E CB -0.032 29.205 29.700 -0.770 0.000 0.750 113 E HN 0.468 nan 8.360 nan 0.000 0.452 114 Q N 0.378 120.005 119.800 -0.288 0.000 2.014 114 Q HA -0.202 4.138 4.340 0.001 0.000 0.207 114 Q C 2.299 178.298 176.000 -0.000 0.000 0.993 114 Q CA 1.346 57.174 55.803 0.041 0.000 0.850 114 Q CB -0.156 28.593 28.738 0.017 0.000 0.916 114 Q HN 0.285 nan 8.270 nan 0.000 0.417 115 I N 0.555 121.077 120.570 -0.080 0.000 2.208 115 I HA -0.183 3.988 4.170 0.001 0.000 0.245 115 I C 2.357 178.451 176.117 -0.039 0.000 1.097 115 I CA 1.650 62.928 61.300 -0.036 0.000 1.363 115 I CB -1.822 36.155 38.000 -0.039 0.000 1.051 115 I HN 0.317 nan 8.210 nan 0.000 0.413 116 G N 0.472 109.182 108.800 -0.150 0.000 2.476 116 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 116 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 116 G C 1.453 176.326 174.900 -0.045 0.000 1.164 116 G CA 0.390 45.390 45.100 -0.166 0.000 0.768 116 G HN 0.271 nan 8.290 nan 0.000 0.560 117 W N 0.567 121.865 121.300 -0.004 0.000 2.379 117 W HA 0.093 4.753 4.660 0.001 0.000 0.307 117 W C 2.834 179.365 176.519 0.021 0.000 1.200 117 W CA 0.776 58.111 57.345 -0.018 0.000 1.297 117 W CB -0.994 28.422 29.460 -0.073 0.000 1.140 117 W HN 0.220 nan 8.180 nan 0.000 0.507 118 M N -0.107 119.635 119.600 0.237 0.000 2.213 118 M HA -0.142 4.338 4.480 0.001 0.000 0.263 118 M C 1.636 178.002 176.300 0.110 0.000 1.062 118 M CA 2.311 57.691 55.300 0.135 0.000 1.105 118 M CB -0.695 31.954 32.600 0.081 0.000 1.385 118 M HN -0.074 nan 8.290 nan 0.000 0.417 119 T N -3.986 110.632 114.554 0.105 0.000 3.105 119 T HA 0.089 4.440 4.350 0.001 0.000 0.253 119 T C 0.528 175.283 174.700 0.091 0.000 1.047 119 T CA -0.381 61.764 62.100 0.074 0.000 0.944 119 T CB -0.415 68.475 68.868 0.036 0.000 1.016 119 T HN 0.319 nan 8.240 nan 0.000 0.544 120 H N 2.395 121.497 119.070 0.054 0.000 2.929 120 H HA 0.096 4.653 4.556 0.001 0.000 0.358 120 H C -0.229 175.129 175.328 0.050 0.000 1.111 120 H CA 0.769 56.854 56.048 0.061 0.000 1.409 120 H CB 0.421 30.250 29.762 0.112 0.000 1.373 120 H HN 0.402 nan 8.280 nan 0.000 0.610 121 N N 4.811 123.263 118.700 -0.414 0.000 2.511 121 N HA 0.228 4.969 4.740 0.001 0.000 0.249 121 N C -2.585 172.835 175.510 -0.150 0.000 0.971 121 N CA -1.524 51.409 53.050 -0.195 0.000 0.938 121 N CB 1.086 39.474 38.487 -0.165 0.000 1.131 121 N HN 0.388 nan 8.380 nan 0.000 0.505 122 P HA 0.393 nan 4.420 nan 0.000 0.278 122 P C -2.792 174.639 177.300 0.217 0.000 1.258 122 P CA -1.433 61.738 63.100 0.118 0.000 0.811 122 P CB 0.124 31.890 31.700 0.110 0.000 1.063 123 P HA 0.131 nan 4.420 nan 0.000 0.267 123 P C -0.503 176.887 177.300 0.150 0.000 1.200 123 P CA 0.442 63.637 63.100 0.159 0.000 0.772 123 P CB 0.155 31.909 31.700 0.091 0.000 0.855 124 I N 4.797 125.455 120.570 0.146 0.000 2.388 124 I HA 0.226 4.397 4.170 0.001 0.000 0.281 124 I C -1.947 174.175 176.117 0.009 0.000 1.046 124 I CA -2.075 59.253 61.300 0.047 0.000 1.187 124 I CB 1.361 39.349 38.000 -0.020 0.000 1.351 124 I HN 0.126 nan 8.210 nan 0.000 0.472 125 P HA 0.032 nan 4.420 nan 0.000 0.231 125 P C 1.170 178.380 177.300 -0.151 0.000 1.811 125 P CA -0.135 62.937 63.100 -0.048 0.000 1.051 125 P CB 0.372 32.052 31.700 -0.033 0.000 1.951 126 V N 0.997 120.814 119.914 -0.162 0.000 2.490 126 V HA -0.085 4.036 4.120 0.001 0.000 0.250 126 V C 2.274 178.214 176.094 -0.257 0.000 1.061 126 V CA 2.100 64.211 62.300 -0.315 0.000 1.064 126 V CB -2.005 29.647 31.823 -0.285 0.000 0.670 126 V HN 0.300 nan 8.190 nan 0.000 0.461 127 G N 0.158 108.883 108.800 -0.124 0.000 2.433 127 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 127 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 127 G C 1.489 176.307 174.900 -0.136 0.000 1.186 127 G CA 0.920 45.966 45.100 -0.090 0.000 0.779 127 G HN 0.533 nan 8.290 nan 0.000 0.543 128 E N 0.568 120.685 120.200 -0.139 0.000 2.085 128 E HA -0.114 4.237 4.350 0.001 0.000 0.194 128 E C 2.603 179.078 176.600 -0.208 0.000 0.994 128 E CA 0.718 57.036 56.400 -0.136 0.000 0.801 128 E CB -0.278 29.367 29.700 -0.091 0.000 0.743 128 E HN 0.554 nan 8.360 nan 0.000 0.453 129 I N 0.287 120.652 120.570 -0.341 0.000 2.179 129 I HA -0.292 3.879 4.170 0.001 0.000 0.242 129 I C 2.523 178.109 176.117 -0.884 0.000 1.088 129 I CA 1.129 62.066 61.300 -0.605 0.000 1.357 129 I CB -0.394 37.050 38.000 -0.926 0.000 1.051 129 I HN 0.043 nan 8.210 nan 0.000 0.409 130 Y N 2.045 121.788 120.300 -0.928 0.000 2.224 130 Y HA -0.221 4.329 4.550 0.001 0.000 0.289 130 Y C 2.421 178.126 175.900 -0.325 0.000 1.146 130 Y CA 1.341 58.972 58.100 -0.781 0.000 1.182 130 Y CB -0.465 37.707 38.460 -0.480 0.000 0.983 130 Y HN 0.044 nan 8.280 nan 0.000 0.524 131 K N -0.354 119.943 120.400 -0.172 0.000 2.063 131 K HA -0.271 4.050 4.320 0.001 0.000 0.208 131 K C 2.286 178.901 176.600 0.025 0.000 1.048 131 K CA 1.753 58.010 56.287 -0.050 0.000 0.928 131 K CB -0.165 32.304 32.500 -0.052 0.000 0.713 131 K HN 0.119 nan 8.250 nan 0.000 0.442 132 R N 0.208 120.693 120.500 -0.025 0.000 2.081 132 R HA -0.153 4.187 4.340 0.001 0.000 0.235 132 R C 1.791 178.231 176.300 0.233 0.000 1.131 132 R CA 1.665 57.820 56.100 0.090 0.000 0.960 132 R CB -0.355 30.000 30.300 0.091 0.000 0.856 132 R HN 0.243 nan 8.270 nan 0.000 0.436 133 W N 0.484 121.812 121.300 0.046 0.000 2.358 133 W HA -0.021 4.639 4.660 0.001 0.000 0.303 133 W C 2.017 178.525 176.519 -0.017 0.000 1.208 133 W CA 0.370 57.743 57.345 0.047 0.000 1.274 133 W CB -1.006 28.519 29.460 0.109 0.000 1.138 133 W HN 0.134 nan 8.180 nan 0.000 0.515 134 I N 0.030 120.674 120.570 0.122 0.000 2.163 134 I HA -0.323 3.848 4.170 0.001 0.000 0.243 134 I C 2.307 178.362 176.117 -0.103 0.000 1.085 134 I CA 1.510 62.752 61.300 -0.096 0.000 1.347 134 I CB -0.649 37.159 38.000 -0.319 0.000 1.044 134 I HN -0.187 nan 8.210 nan 0.000 0.408 135 I N 0.060 120.626 120.570 -0.008 0.000 2.361 135 I HA -0.286 3.885 4.170 0.001 0.000 0.251 135 I C 2.347 178.487 176.117 0.038 0.000 1.133 135 I CA 1.262 62.575 61.300 0.022 0.000 1.413 135 I CB -0.194 37.874 38.000 0.113 0.000 1.073 135 I HN 0.199 nan 8.210 nan 0.000 0.424 136 L N 0.114 121.382 121.223 0.075 0.000 2.046 136 L HA -0.146 4.194 4.340 0.001 0.000 0.208 136 L C 2.625 179.513 176.870 0.031 0.000 1.077 136 L CA 1.590 56.472 54.840 0.070 0.000 0.747 136 L CB -1.014 41.106 42.059 0.102 0.000 0.896 136 L HN 0.318 nan 8.230 nan 0.000 0.432 137 G N -0.241 108.566 108.800 0.011 0.000 2.402 137 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 137 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 137 G C 1.620 176.485 174.900 -0.059 0.000 1.162 137 G CA 0.419 45.501 45.100 -0.031 0.000 0.777 137 G HN 0.217 nan 8.290 nan 0.000 0.539 138 L N 0.135 121.312 121.223 -0.077 0.000 2.083 138 L HA -0.078 4.263 4.340 0.001 0.000 0.209 138 L C 2.613 179.491 176.870 0.014 0.000 1.083 138 L CA 1.081 55.886 54.840 -0.057 0.000 0.752 138 L CB -0.407 41.619 42.059 -0.055 0.000 0.899 138 L HN 0.208 nan 8.230 nan 0.000 0.433 139 N N -0.333 118.381 118.700 0.023 0.000 2.364 139 N HA -0.159 4.582 4.740 0.001 0.000 0.183 139 N C 1.675 177.207 175.510 0.036 0.000 1.022 139 N CA 0.914 53.989 53.050 0.041 0.000 0.883 139 N CB 0.107 38.621 38.487 0.044 0.000 0.965 139 N HN 0.274 nan 8.380 nan 0.000 0.438 140 K N 0.142 120.554 120.400 0.021 0.000 2.067 140 K HA 0.117 4.437 4.320 0.001 0.000 0.203 140 K C 1.695 178.312 176.600 0.029 0.000 1.048 140 K CA 0.650 56.947 56.287 0.017 0.000 0.954 140 K CB 0.059 32.560 32.500 0.002 0.000 0.737 140 K HN 0.110 nan 8.250 nan 0.000 0.444 141 I N 1.554 122.139 120.570 0.025 0.000 2.286 141 I HA -0.251 3.920 4.170 0.001 0.000 0.248 141 I C 2.140 178.374 176.117 0.194 0.000 1.115 141 I CA 0.972 62.311 61.300 0.066 0.000 1.392 141 I CB -0.334 37.641 38.000 -0.042 0.000 1.065 141 I HN 0.015 nan 8.210 nan 0.000 0.418 142 V N -1.086 118.930 119.914 0.170 0.000 2.688 142 V HA -0.238 3.882 4.120 0.001 0.000 0.256 142 V C 2.244 178.449 176.094 0.186 0.000 1.084 142 V CA 1.451 63.884 62.300 0.222 0.000 1.103 142 V CB -1.091 30.817 31.823 0.141 0.000 0.688 142 V HN 0.384 nan 8.190 nan 0.000 0.480 143 R N -0.316 120.248 120.500 0.107 0.000 2.237 143 R HA 0.140 4.481 4.340 0.001 0.000 0.219 143 R C 2.032 178.334 176.300 0.004 0.000 1.080 143 R CA 1.494 57.625 56.100 0.052 0.000 0.995 143 R CB -0.330 29.985 30.300 0.026 0.000 0.875 143 R HN 0.508 nan 8.270 nan 0.000 0.462 144 M N -0.910 118.671 119.600 -0.032 0.000 2.556 144 M HA 0.077 4.558 4.480 0.001 0.000 0.245 144 M C -0.349 175.662 176.300 -0.481 0.000 1.128 144 M CA 0.807 55.933 55.300 -0.291 0.000 1.069 144 M CB 0.465 32.788 32.600 -0.461 0.000 1.469 144 M HN -0.042 nan 8.290 nan 0.000 0.494 145 Y N 0.000 120.336 120.300 0.060 0.000 2.660 145 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 145 Y CA 0.000 58.137 58.100 0.061 0.000 1.940 145 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758