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 2nmu_1_A DATA FIRST_RESID 6 DATA SEQUENCE HNASTARFYA LRLLPGQEVF SQLHAFVQQN QLRAAWIAGC TGSLTDVALR DATA SEQUENCE YAGQEATTSL TGTFEVISLN GTLELTGEHL HLAVSDPYGV XLGGHXXPGC DATA SEQUENCE TVRTTLELVI GELPALTFSR QPCAISGYDE LHISSRL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.322 175.328 -0.009 0.000 0.993 6 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 6 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 7 N N 0.362 119.095 118.700 0.056 0.000 2.725 7 N HA -0.125 4.615 4.740 0.000 0.000 0.249 7 N C 0.302 175.839 175.510 0.044 0.000 1.103 7 N CA 0.992 54.064 53.050 0.036 0.000 0.707 7 N CB -1.010 37.494 38.487 0.028 0.000 1.043 7 N HN 0.552 nan 8.380 nan 0.000 0.553 8 A N -0.405 122.454 122.820 0.064 0.000 2.282 8 A HA 0.823 5.143 4.320 0.000 0.000 0.319 8 A C 0.513 178.113 177.584 0.027 0.000 1.121 8 A CA 0.234 52.298 52.037 0.047 0.000 0.836 8 A CB 1.800 20.842 19.000 0.070 0.000 1.146 8 A HN 0.444 nan 8.150 nan 0.000 0.494 9 S N -1.033 114.677 115.700 0.018 0.000 2.597 9 S HA 0.552 5.022 4.470 0.000 0.000 0.274 9 S C -0.186 174.428 174.600 0.023 0.000 1.132 9 S CA 0.022 58.228 58.200 0.012 0.000 0.835 9 S CB 0.480 63.675 63.200 -0.008 0.000 1.092 9 S HN 1.773 nan 8.310 nan 0.000 0.457 10 T N 1.148 115.715 114.554 0.022 0.000 2.770 10 T HA 0.834 5.184 4.350 0.000 0.000 0.281 10 T C 0.321 175.038 174.700 0.028 0.000 0.981 10 T CA -0.070 62.053 62.100 0.038 0.000 0.955 10 T CB 0.916 69.800 68.868 0.027 0.000 1.060 10 T HN 1.502 nan 8.240 nan 0.000 0.531 11 A N 0.307 123.141 122.820 0.025 0.000 2.475 11 A HA 0.744 5.065 4.320 0.000 0.000 0.301 11 A C -0.439 176.990 177.584 -0.258 0.000 1.059 11 A CA -1.092 50.872 52.037 -0.123 0.000 0.710 11 A CB 1.492 20.421 19.000 -0.119 0.000 1.288 11 A HN 0.959 nan 8.150 nan 0.000 0.408 12 R N 1.222 121.483 120.500 -0.399 0.000 2.562 12 R HA 0.709 5.049 4.340 0.000 0.000 0.298 12 R C -1.862 174.081 176.300 -0.595 0.000 0.961 12 R CA -0.365 55.530 56.100 -0.342 0.000 0.881 12 R CB 0.842 31.009 30.300 -0.221 0.000 1.159 12 R HN 0.567 nan 8.270 nan 0.000 0.450 13 F N 2.918 122.737 119.950 -0.219 0.000 2.522 13 F HA 0.481 5.008 4.527 0.000 0.000 0.324 13 F C -0.778 174.841 175.800 -0.301 0.000 1.077 13 F CA -0.550 57.341 58.000 -0.182 0.000 0.944 13 F CB 1.478 40.398 39.000 -0.134 0.000 1.175 13 F HN 0.384 nan 8.300 nan 0.000 0.468 14 Y N 0.782 121.170 120.300 0.146 0.000 2.462 14 Y HA 0.715 5.265 4.550 0.000 0.000 0.346 14 Y C -0.242 175.670 175.900 0.020 0.000 0.976 14 Y CA -1.405 56.776 58.100 0.136 0.000 1.044 14 Y CB 1.927 40.578 38.460 0.318 0.000 1.230 14 Y HN 0.659 nan 8.280 nan 0.000 0.455 15 A N 4.340 127.245 122.820 0.141 0.000 2.342 15 A HA 0.950 5.270 4.320 0.000 0.000 0.323 15 A C -1.200 176.360 177.584 -0.040 0.000 1.125 15 A CA -0.641 51.402 52.037 0.011 0.000 0.785 15 A CB 0.709 19.711 19.000 0.004 0.000 1.221 15 A HN 0.823 nan 8.150 nan 0.000 0.463 16 L N -0.491 120.652 121.223 -0.135 0.000 2.568 16 L HA 0.835 5.175 4.340 0.000 0.000 0.257 16 L C -0.704 176.091 176.870 -0.125 0.000 1.024 16 L CA -1.056 53.690 54.840 -0.157 0.000 0.854 16 L CB 2.029 43.871 42.059 -0.362 0.000 1.460 16 L HN 0.692 nan 8.230 nan 0.000 0.409 17 R N 2.082 122.530 120.500 -0.085 0.000 2.476 17 R HA 0.656 4.996 4.340 0.000 0.000 0.305 17 R C -1.684 174.584 176.300 -0.053 0.000 0.965 17 R CA -0.632 55.430 56.100 -0.063 0.000 0.867 17 R CB 1.712 31.991 30.300 -0.036 0.000 1.176 17 R HN 0.834 nan 8.270 nan 0.000 0.447 18 L N 5.102 126.292 121.223 -0.055 0.000 2.399 18 L HA 0.449 4.789 4.340 0.000 0.000 0.266 18 L C 0.181 177.039 176.870 -0.019 0.000 1.114 18 L CA -0.782 54.035 54.840 -0.037 0.000 0.804 18 L CB 1.041 43.075 42.059 -0.042 0.000 1.146 18 L HN 0.449 nan 8.230 nan 0.000 0.451 19 L N 1.709 122.927 121.223 -0.009 0.000 2.358 19 L HA 0.477 4.817 4.340 0.000 0.000 0.268 19 L C -2.244 174.627 176.870 0.002 0.000 1.032 19 L CA -2.140 52.699 54.840 -0.002 0.000 0.805 19 L CB 1.023 43.083 42.059 0.002 0.000 1.253 19 L HN 0.274 nan 8.230 nan 0.000 0.452 20 P HA 0.013 nan 4.420 nan 0.000 0.262 20 P C 0.678 177.983 177.300 0.009 0.000 1.182 20 P CA 1.069 64.173 63.100 0.006 0.000 0.761 20 P CB 0.587 32.290 31.700 0.005 0.000 0.795 21 G N 1.714 110.521 108.800 0.012 0.000 2.253 21 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 21 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 21 G C 0.144 175.052 174.900 0.014 0.000 0.998 21 G CA -0.304 44.804 45.100 0.013 0.000 0.621 21 G HN 0.577 nan 8.290 nan 0.000 0.524 22 Q N 0.661 120.468 119.800 0.013 0.000 2.373 22 Q HA 0.423 4.764 4.340 0.000 0.000 0.255 22 Q C -0.038 175.972 176.000 0.017 0.000 0.980 22 Q CA -0.151 55.661 55.803 0.015 0.000 0.882 22 Q CB 1.028 29.773 28.738 0.011 0.000 1.249 22 Q HN 0.337 nan 8.270 nan 0.000 0.438 23 E N 1.945 122.160 120.200 0.024 0.000 2.200 23 E HA 0.062 4.412 4.350 0.000 0.000 0.283 23 E C 0.392 177.018 176.600 0.043 0.000 1.015 23 E CA -0.191 56.227 56.400 0.032 0.000 0.819 23 E CB 1.498 31.219 29.700 0.035 0.000 1.081 23 E HN 0.495 nan 8.360 nan 0.000 0.397 24 V N 5.663 125.608 119.914 0.052 0.000 2.255 24 V HA -0.271 3.849 4.120 0.000 0.000 0.247 24 V C 1.934 178.051 176.094 0.038 0.000 1.051 24 V CA 1.653 63.980 62.300 0.046 0.000 1.018 24 V CB -0.709 31.152 31.823 0.064 0.000 0.641 24 V HN 0.636 nan 8.190 nan 0.000 0.445 25 F N 1.655 121.517 119.950 -0.147 0.000 2.095 25 F HA -0.220 4.307 4.527 0.000 0.000 0.298 25 F C 2.876 178.475 175.800 -0.335 0.000 1.104 25 F CA 1.843 59.674 58.000 -0.282 0.000 1.232 25 F CB -0.887 38.016 39.000 -0.161 0.000 0.987 25 F HN 0.281 nan 8.300 nan 0.000 0.475 26 S N -0.845 114.916 115.700 0.102 0.000 2.368 26 S HA -0.220 4.250 4.470 0.000 0.000 0.225 26 S C 1.931 176.567 174.600 0.059 0.000 1.030 26 S CA 1.025 59.301 58.200 0.127 0.000 0.999 26 S CB -0.575 62.697 63.200 0.120 0.000 0.844 26 S HN 0.351 nan 8.310 nan 0.000 0.459 27 Q N 1.211 121.018 119.800 0.012 0.000 2.119 27 Q HA 0.162 4.502 4.340 0.000 0.000 0.201 27 Q C 2.379 178.375 176.000 -0.007 0.000 0.972 27 Q CA 1.046 56.856 55.803 0.011 0.000 0.847 27 Q CB -0.626 28.108 28.738 -0.007 0.000 0.903 27 Q HN 0.589 nan 8.270 nan 0.000 0.433 28 L N 0.055 121.205 121.223 -0.121 0.000 2.046 28 L HA -0.203 4.137 4.340 0.000 0.000 0.208 28 L C 2.400 179.244 176.870 -0.042 0.000 1.077 28 L CA 1.044 55.796 54.840 -0.148 0.000 0.747 28 L CB -0.578 41.281 42.059 -0.333 0.000 0.896 28 L HN 0.288 nan 8.230 nan 0.000 0.432 29 H N -0.206 118.857 119.070 -0.012 0.000 2.353 29 H HA -0.059 4.497 4.556 0.000 0.000 0.300 29 H C 2.296 177.634 175.328 0.018 0.000 1.090 29 H CA 1.313 57.362 56.048 0.000 0.000 1.327 29 H CB -0.303 29.469 29.762 0.017 0.000 1.383 29 H HN 0.333 nan 8.280 nan 0.000 0.508 30 A N 0.649 123.563 122.820 0.158 0.000 1.933 30 A HA -0.171 4.150 4.320 0.000 0.000 0.218 30 A C 2.317 179.945 177.584 0.074 0.000 1.175 30 A CA 1.248 53.344 52.037 0.097 0.000 0.628 30 A CB -0.963 18.091 19.000 0.089 0.000 0.814 30 A HN 0.317 nan 8.150 nan 0.000 0.444 31 F N 0.349 120.268 119.950 -0.052 0.000 2.146 31 F HA -0.110 4.417 4.527 0.001 0.000 0.298 31 F C 2.303 178.021 175.800 -0.138 0.000 1.096 31 F CA 1.694 59.631 58.000 -0.106 0.000 1.275 31 F CB -0.207 38.712 39.000 -0.134 0.000 1.008 31 F HN 0.028 nan 8.300 nan 0.000 0.480 32 V N 0.244 120.170 119.914 0.021 0.000 2.343 32 V HA -0.304 3.817 4.120 0.000 0.000 0.247 32 V C 2.465 178.486 176.094 -0.121 0.000 1.051 32 V CA 1.926 64.190 62.300 -0.061 0.000 1.036 32 V CB -0.627 31.224 31.823 0.046 0.000 0.654 32 V HN 0.342 nan 8.190 nan 0.000 0.451 33 Q N -0.404 119.355 119.800 -0.069 0.000 2.046 33 Q HA -0.250 4.091 4.340 0.000 0.000 0.200 33 Q C 2.283 178.207 176.000 -0.126 0.000 0.975 33 Q CA 2.028 57.787 55.803 -0.073 0.000 0.836 33 Q CB -0.425 28.295 28.738 -0.030 0.000 0.896 33 Q HN 0.783 nan 8.270 nan 0.000 0.428 34 Q N 0.660 120.357 119.800 -0.172 0.000 2.096 34 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 34 Q C 0.602 176.445 176.000 -0.261 0.000 0.982 34 Q CA 1.803 57.483 55.803 -0.204 0.000 0.850 34 Q CB 0.055 28.651 28.738 -0.237 0.000 0.901 34 Q HN 0.363 nan 8.270 nan 0.000 0.422 35 N N -0.077 118.381 118.700 -0.403 0.000 2.280 35 N HA 0.029 4.770 4.740 0.000 0.000 0.192 35 N C -0.830 174.542 175.510 -0.231 0.000 1.109 35 N CA -0.011 52.815 53.050 -0.373 0.000 0.855 35 N CB 0.717 38.787 38.487 -0.694 0.000 0.974 35 N HN 0.093 nan 8.380 nan 0.000 0.482 36 Q N 0.432 120.123 119.800 -0.182 0.000 2.439 36 Q HA -0.195 4.145 4.340 0.000 0.000 0.325 36 Q C -0.769 175.167 176.000 -0.106 0.000 1.372 36 Q CA 0.697 56.432 55.803 -0.113 0.000 0.909 36 Q CB -1.865 26.826 28.738 -0.079 0.000 1.167 36 Q HN 0.555 nan 8.270 nan 0.000 0.418 37 L N 0.720 121.864 121.223 -0.132 0.000 2.410 37 L HA 0.113 4.454 4.340 0.000 0.000 0.273 37 L C 1.622 178.452 176.870 -0.067 0.000 1.152 37 L CA -0.017 54.759 54.840 -0.106 0.000 0.855 37 L CB 0.433 42.419 42.059 -0.122 0.000 1.129 37 L HN 0.059 nan 8.230 nan 0.000 0.463 38 R N 2.633 123.081 120.500 -0.086 0.000 2.373 38 R HA 0.337 4.678 4.340 0.000 0.000 0.221 38 R C 0.012 176.193 176.300 -0.199 0.000 0.893 38 R CA 0.182 56.230 56.100 -0.087 0.000 1.049 38 R CB 0.750 31.004 30.300 -0.078 0.000 1.119 38 R HN 0.634 nan 8.270 nan 0.000 0.535 39 A N 0.616 123.226 122.820 -0.350 0.000 3.124 39 A HA 0.695 5.015 4.320 0.000 0.000 0.295 39 A C -0.729 176.563 177.584 -0.486 0.000 1.199 39 A CA -0.293 51.150 52.037 -0.990 0.000 0.845 39 A CB 0.243 18.497 19.000 -1.242 0.000 1.381 39 A HN 0.118 nan 8.150 nan 0.000 0.537 40 A N 0.680 123.478 122.820 -0.036 0.000 2.322 40 A HA 0.993 5.313 4.320 0.000 0.000 0.327 40 A C -0.726 177.146 177.584 0.479 0.000 1.134 40 A CA -0.454 51.697 52.037 0.191 0.000 0.831 40 A CB 0.893 19.936 19.000 0.072 0.000 1.288 40 A HN 1.900 nan 8.150 nan 0.000 0.472 41 W N 0.156 121.530 121.300 0.124 0.000 3.137 41 W HA 0.641 5.301 4.660 0.001 0.000 0.324 41 W C -1.854 174.722 176.519 0.095 0.000 1.253 41 W CA -0.950 56.472 57.345 0.129 0.000 1.183 41 W CB 0.690 30.242 29.460 0.154 0.000 1.424 41 W HN 0.414 nan 8.180 nan 0.000 0.566 42 I N 3.975 124.580 120.570 0.059 0.000 2.347 42 I HA 0.200 4.370 4.170 0.000 0.000 0.294 42 I C 1.163 177.212 176.117 -0.114 0.000 1.090 42 I CA 0.169 61.414 61.300 -0.093 0.000 1.314 42 I CB -0.108 37.894 38.000 0.003 0.000 1.423 42 I HN 0.924 nan 8.210 nan 0.000 0.503 43 A N 5.230 127.841 122.820 -0.349 0.000 2.081 43 A HA 0.489 4.809 4.320 0.000 0.000 0.214 43 A C 1.064 178.652 177.584 0.008 0.000 1.158 43 A CA 0.732 52.699 52.037 -0.115 0.000 0.724 43 A CB 0.078 18.968 19.000 -0.183 0.000 0.826 43 A HN 0.797 nan 8.150 nan 0.000 0.463 44 G N -2.232 106.543 108.800 -0.042 0.000 2.702 44 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 44 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 44 G C -1.500 173.377 174.900 -0.039 0.000 1.463 44 G CA 0.194 45.278 45.100 -0.026 0.000 0.890 44 G HN 0.800 nan 8.290 nan 0.000 0.534 45 C N 0.696 119.982 119.300 -0.022 0.000 3.181 45 C HA 0.912 5.372 4.460 0.000 0.000 0.362 45 C C -0.525 174.456 174.990 -0.015 0.000 1.125 45 C CA 0.152 59.153 59.018 -0.028 0.000 1.265 45 C CB 1.022 28.747 27.740 -0.025 0.000 1.632 45 C HN 1.290 nan 8.230 nan 0.000 0.525 46 T N 2.643 117.185 114.554 -0.019 0.000 2.932 46 T HA 0.855 5.206 4.350 0.000 0.000 0.318 46 T C -0.259 174.436 174.700 -0.010 0.000 1.265 46 T CA 0.872 62.967 62.100 -0.009 0.000 1.036 46 T CB 1.388 70.249 68.868 -0.010 0.000 1.209 46 T HN 2.397 nan 8.240 nan 0.000 0.484 47 G N 1.779 110.580 108.800 0.001 0.000 2.367 47 G HA2 0.503 4.463 3.960 0.000 0.000 0.272 47 G HA3 0.503 4.463 3.960 0.000 0.000 0.272 47 G C -1.179 173.732 174.900 0.019 0.000 1.271 47 G CA 0.089 45.191 45.100 0.003 0.000 0.893 47 G HN 1.631 nan 8.290 nan 0.000 0.485 48 S N -1.184 114.531 115.700 0.024 0.000 2.588 48 S HA 0.878 5.349 4.470 0.000 0.000 0.275 48 S C -1.035 173.601 174.600 0.060 0.000 1.130 48 S CA -0.808 57.420 58.200 0.047 0.000 0.855 48 S CB 2.078 65.298 63.200 0.033 0.000 1.116 48 S HN 0.984 nan 8.310 nan 0.000 0.472 49 L N 0.609 121.898 121.223 0.109 0.000 2.376 49 L HA 0.608 4.948 4.340 0.000 0.000 0.258 49 L C 0.378 177.361 176.870 0.188 0.000 1.013 49 L CA -0.842 54.068 54.840 0.116 0.000 0.822 49 L CB 2.378 44.489 42.059 0.086 0.000 1.388 49 L HN 0.847 nan 8.230 nan 0.000 0.413 50 T N -2.146 112.497 114.554 0.147 0.000 3.111 50 T HA 0.118 4.468 4.350 0.000 0.000 0.236 50 T C -0.170 174.654 174.700 0.207 0.000 0.984 50 T CA 0.224 62.419 62.100 0.158 0.000 1.195 50 T CB 0.290 69.204 68.868 0.077 0.000 0.929 50 T HN 0.483 nan 8.240 nan 0.000 0.431 51 D N 1.725 122.190 120.400 0.108 0.000 2.177 51 D HA 0.523 5.164 4.640 0.000 0.000 0.247 51 D C -0.851 175.442 176.300 -0.011 0.000 1.063 51 D CA -0.044 53.993 54.000 0.062 0.000 0.867 51 D CB 2.314 43.127 40.800 0.022 0.000 1.168 51 D HN 0.019 nan 8.370 nan 0.000 0.445 52 V N 0.939 120.800 119.914 -0.089 0.000 2.588 52 V HA 0.640 4.760 4.120 0.000 0.000 0.304 52 V C -0.354 175.631 176.094 -0.181 0.000 1.042 52 V CA -0.860 61.319 62.300 -0.202 0.000 0.877 52 V CB 1.820 33.365 31.823 -0.464 0.000 0.996 52 V HN 0.690 nan 8.190 nan 0.000 0.425 53 A N 6.352 129.062 122.820 -0.183 0.000 2.323 53 A HA 0.902 5.223 4.320 0.000 0.000 0.305 53 A C -1.038 176.406 177.584 -0.234 0.000 1.275 53 A CA -0.323 51.591 52.037 -0.205 0.000 0.804 53 A CB 0.530 19.404 19.000 -0.210 0.000 1.152 53 A HN 0.763 nan 8.150 nan 0.000 0.487 54 L N 1.484 122.543 121.223 -0.274 0.000 2.354 54 L HA 0.662 5.003 4.340 0.000 0.000 0.264 54 L C 0.210 176.854 176.870 -0.377 0.000 1.008 54 L CA -0.737 53.930 54.840 -0.288 0.000 0.819 54 L CB 2.437 44.339 42.059 -0.262 0.000 1.339 54 L HN 0.764 nan 8.230 nan 0.000 0.420 55 R N 1.325 121.687 120.500 -0.231 0.000 2.337 55 R HA 0.409 4.749 4.340 0.000 0.000 0.319 55 R C -1.264 174.988 176.300 -0.080 0.000 0.954 55 R CA -0.598 55.395 56.100 -0.178 0.000 0.840 55 R CB 0.746 31.041 30.300 -0.009 0.000 1.164 55 R HN 0.363 nan 8.270 nan 0.000 0.472 56 Y N 1.532 121.813 120.300 -0.031 0.000 2.385 56 Y HA 0.149 4.700 4.550 0.001 0.000 0.346 56 Y C 1.004 176.879 175.900 -0.041 0.000 1.270 56 Y CA -0.659 57.418 58.100 -0.038 0.000 1.472 56 Y CB 0.409 38.852 38.460 -0.028 0.000 1.354 56 Y HN 0.618 nan 8.280 nan 0.000 0.611 57 A N 1.204 124.110 122.820 0.143 0.000 2.573 57 A HA 0.349 4.669 4.320 0.000 0.000 0.250 57 A C 1.508 179.120 177.584 0.047 0.000 1.049 57 A CA 0.788 52.859 52.037 0.056 0.000 0.767 57 A CB -1.313 17.709 19.000 0.037 0.000 0.965 57 A HN 1.578 nan 8.150 nan 0.000 0.514 58 G N 1.314 110.124 108.800 0.016 0.000 2.189 58 G HA2 -0.242 3.718 3.960 0.000 0.000 0.267 58 G HA3 -0.242 3.718 3.960 0.000 0.000 0.267 58 G C 0.271 175.185 174.900 0.023 0.000 0.975 58 G CA 0.693 45.805 45.100 0.019 0.000 0.644 58 G HN 0.927 nan 8.290 nan 0.000 0.537 59 Q N -0.401 119.416 119.800 0.029 0.000 2.260 59 Q HA 0.492 4.833 4.340 0.000 0.000 0.242 59 Q C 1.057 177.054 176.000 -0.006 0.000 0.932 59 Q CA 0.056 55.875 55.803 0.026 0.000 0.891 59 Q CB 1.661 30.430 28.738 0.051 0.000 1.222 59 Q HN 0.407 nan 8.270 nan 0.000 0.453 60 E N 1.147 121.345 120.200 -0.003 0.000 2.201 60 E HA 0.133 4.483 4.350 0.000 0.000 0.193 60 E C -0.279 176.307 176.600 -0.024 0.000 0.957 60 E CA 0.517 56.910 56.400 -0.011 0.000 0.858 60 E CB 0.341 30.044 29.700 0.005 0.000 0.816 60 E HN 0.625 nan 8.360 nan 0.000 0.475 61 A N 0.119 122.923 122.820 -0.028 0.000 2.302 61 A HA 0.541 4.862 4.320 0.000 0.000 0.285 61 A C -0.023 177.508 177.584 -0.088 0.000 1.105 61 A CA -0.284 51.725 52.037 -0.047 0.000 0.816 61 A CB 0.719 19.698 19.000 -0.035 0.000 1.067 61 A HN 0.172 nan 8.150 nan 0.000 0.489 62 T N 1.694 116.185 114.554 -0.105 0.000 2.882 62 T HA 0.474 4.825 4.350 0.000 0.000 0.287 62 T C 0.072 174.659 174.700 -0.187 0.000 0.992 62 T CA 0.143 62.146 62.100 -0.162 0.000 1.076 62 T CB 0.841 69.621 68.868 -0.146 0.000 0.961 62 T HN 0.597 nan 8.240 nan 0.000 0.490 63 T N 3.113 117.490 114.554 -0.295 0.000 2.767 63 T HA 0.418 4.769 4.350 0.000 0.000 0.284 63 T C -0.020 174.554 174.700 -0.211 0.000 0.973 63 T CA -0.503 61.434 62.100 -0.271 0.000 0.996 63 T CB 0.815 69.399 68.868 -0.473 0.000 0.927 63 T HN 0.441 nan 8.240 nan 0.000 0.456 64 S N 3.545 119.173 115.700 -0.121 0.000 2.437 64 S HA 0.644 5.114 4.470 0.000 0.000 0.305 64 S C -0.468 174.108 174.600 -0.039 0.000 1.109 64 S CA -0.744 57.403 58.200 -0.089 0.000 1.099 64 S CB 0.437 63.600 63.200 -0.062 0.000 1.004 64 S HN 0.461 nan 8.310 nan 0.000 0.475 65 L N 2.278 123.481 121.223 -0.034 0.000 2.354 65 L HA 0.699 5.039 4.340 0.000 0.000 0.264 65 L C -0.320 176.630 176.870 0.133 0.000 1.008 65 L CA -0.634 54.242 54.840 0.059 0.000 0.819 65 L CB 2.486 44.565 42.059 0.034 0.000 1.339 65 L HN 0.480 nan 8.230 nan 0.000 0.420 66 T N 0.720 115.410 114.554 0.227 0.000 2.921 66 T HA 0.792 5.142 4.350 0.000 0.000 0.297 66 T C -0.108 174.732 174.700 0.234 0.000 1.013 66 T CA -0.304 61.929 62.100 0.222 0.000 0.990 66 T CB 2.107 71.037 68.868 0.104 0.000 1.023 66 T HN 0.989 nan 8.240 nan 0.000 0.447 67 G N 1.426 110.334 108.800 0.179 0.000 2.498 67 G HA2 0.435 4.395 3.960 0.000 0.000 0.181 67 G HA3 0.435 4.395 3.960 0.000 0.000 0.181 67 G C -1.437 173.313 174.900 -0.252 0.000 1.169 67 G CA -0.573 44.440 45.100 -0.144 0.000 0.992 67 G HN 0.639 nan 8.290 nan 0.000 0.490 68 T N 1.458 115.673 114.554 -0.565 0.000 2.842 68 T HA 0.671 5.021 4.350 0.000 0.000 0.308 68 T C -1.416 172.952 174.700 -0.553 0.000 1.041 68 T CA 0.060 61.935 62.100 -0.374 0.000 0.964 68 T CB 0.285 68.990 68.868 -0.272 0.000 0.972 68 T HN 0.326 nan 8.240 nan 0.000 0.460 69 F N 1.391 121.328 119.950 -0.023 0.000 2.563 69 F HA 0.536 5.063 4.527 0.000 0.000 0.316 69 F C 0.484 176.274 175.800 -0.017 0.000 1.076 69 F CA -1.193 56.797 58.000 -0.017 0.000 0.921 69 F CB 1.640 40.639 39.000 -0.002 0.000 1.209 69 F HN 0.221 nan 8.300 nan 0.000 0.462 70 E N 1.434 121.749 120.200 0.191 0.000 2.179 70 E HA 0.395 4.745 4.350 0.000 0.000 0.275 70 E C -0.998 175.662 176.600 0.099 0.000 0.945 70 E CA -0.703 55.757 56.400 0.100 0.000 0.792 70 E CB 2.610 32.342 29.700 0.053 0.000 1.125 70 E HN 0.249 nan 8.360 nan 0.000 0.397 71 V N 5.095 125.047 119.914 0.062 0.000 2.408 71 V HA 0.017 4.138 4.120 0.000 0.000 0.267 71 V C 1.412 177.528 176.094 0.036 0.000 1.047 71 V CA -0.071 62.255 62.300 0.043 0.000 0.937 71 V CB 0.426 32.265 31.823 0.026 0.000 0.999 71 V HN 0.613 nan 8.190 nan 0.000 0.472 72 I N 3.433 124.027 120.570 0.040 0.000 2.494 72 I HA 0.073 4.243 4.170 0.000 0.000 0.250 72 I C 1.026 177.163 176.117 0.033 0.000 1.112 72 I CA 1.040 62.361 61.300 0.036 0.000 1.438 72 I CB -0.127 37.898 38.000 0.041 0.000 1.111 72 I HN 0.768 nan 8.210 nan 0.000 0.431 73 S N 0.838 116.560 115.700 0.037 0.000 2.535 73 S HA 0.609 5.079 4.470 0.000 0.000 0.272 73 S C -1.231 173.396 174.600 0.046 0.000 1.149 73 S CA -0.738 57.487 58.200 0.040 0.000 0.888 73 S CB 2.496 65.724 63.200 0.048 0.000 1.110 73 S HN 0.028 nan 8.310 nan 0.000 0.463 74 L N 2.607 123.856 121.223 0.043 0.000 2.457 74 L HA 0.667 5.007 4.340 0.000 0.000 0.266 74 L C -1.569 175.332 176.870 0.052 0.000 0.979 74 L CA -0.250 54.617 54.840 0.046 0.000 0.857 74 L CB 1.205 43.276 42.059 0.020 0.000 1.213 74 L HN 0.895 nan 8.230 nan 0.000 0.418 75 N N 3.047 121.788 118.700 0.068 0.000 2.328 75 N HA 0.929 5.669 4.740 0.000 0.000 0.299 75 N C -0.378 175.147 175.510 0.025 0.000 1.179 75 N CA 0.105 53.191 53.050 0.061 0.000 0.793 75 N CB 2.526 41.040 38.487 0.044 0.000 1.366 75 N HN 0.894 nan 8.380 nan 0.000 0.493 76 G N -0.564 108.262 108.800 0.043 0.000 2.361 76 G HA2 0.087 4.047 3.960 0.000 0.000 0.331 76 G HA3 0.087 4.047 3.960 0.000 0.000 0.331 76 G C -1.094 173.877 174.900 0.118 0.000 1.324 76 G CA -0.631 44.464 45.100 -0.008 0.000 0.984 76 G HN 0.626 nan 8.290 nan 0.000 0.586 77 T N -1.585 113.026 114.554 0.095 0.000 2.950 77 T HA 0.894 5.244 4.350 0.000 0.000 0.288 77 T C 0.064 174.883 174.700 0.199 0.000 1.035 77 T CA -0.085 62.142 62.100 0.211 0.000 1.028 77 T CB 1.747 70.662 68.868 0.077 0.000 1.109 77 T HN 1.997 nan 8.240 nan 0.000 0.514 78 L N -1.494 119.895 121.223 0.277 0.000 2.582 78 L HA 0.912 5.252 4.340 0.000 0.000 0.257 78 L C -1.376 175.636 176.870 0.237 0.000 0.974 78 L CA -1.107 53.852 54.840 0.198 0.000 0.851 78 L CB 2.312 44.420 42.059 0.082 0.000 1.424 78 L HN 0.975 nan 8.230 nan 0.000 0.412 79 E N 1.766 122.075 120.200 0.182 0.000 2.449 79 E HA 0.306 4.656 4.350 0.000 0.000 0.278 79 E C -0.067 176.585 176.600 0.087 0.000 1.059 79 E CA -0.824 55.657 56.400 0.136 0.000 0.854 79 E CB 1.451 31.267 29.700 0.193 0.000 1.465 79 E HN 0.736 nan 8.360 nan 0.000 0.462 80 L N 0.275 121.525 121.223 0.046 0.000 2.034 80 L HA -0.211 4.129 4.340 0.000 0.000 0.217 80 L C 1.805 178.681 176.870 0.009 0.000 1.077 80 L CA 2.857 57.707 54.840 0.018 0.000 0.769 80 L CB -0.530 41.531 42.059 0.003 0.000 0.890 80 L HN 0.822 nan 8.230 nan 0.000 0.435 81 T N -3.649 110.923 114.554 0.029 0.000 3.266 81 T HA 0.564 4.915 4.350 0.000 0.000 0.278 81 T C 0.146 174.867 174.700 0.035 0.000 1.010 81 T CA 0.046 62.154 62.100 0.012 0.000 0.909 81 T CB 0.543 69.422 68.868 0.019 0.000 1.122 81 T HN 0.369 nan 8.240 nan 0.000 0.536 82 G N 0.750 109.589 108.800 0.065 0.000 2.356 82 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 82 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 82 G C -2.206 172.782 174.900 0.146 0.000 1.423 82 G CA -0.695 44.466 45.100 0.103 0.000 0.806 82 G HN 0.511 nan 8.290 nan 0.000 0.527 83 E N -0.589 119.710 120.200 0.164 0.000 2.417 83 E HA 0.428 4.778 4.350 0.000 0.000 0.280 83 E C -1.973 174.774 176.600 0.244 0.000 1.112 83 E CA -0.871 55.628 56.400 0.165 0.000 0.863 83 E CB 1.365 31.107 29.700 0.068 0.000 1.346 83 E HN 0.902 nan 8.360 nan 0.000 0.443 84 H N 0.807 119.941 119.070 0.107 0.000 3.198 84 H HA 0.504 5.061 4.556 0.001 0.000 0.317 84 H C -1.389 174.017 175.328 0.131 0.000 1.178 84 H CA -0.468 55.689 56.048 0.182 0.000 1.609 84 H CB 0.435 30.267 29.762 0.117 0.000 1.819 84 H HN 0.336 nan 8.280 nan 0.000 0.533 85 L N 4.490 125.905 121.223 0.319 0.000 2.362 85 L HA 0.474 4.814 4.340 0.000 0.000 0.271 85 L C -0.342 176.743 176.870 0.358 0.000 1.002 85 L CA -0.790 54.160 54.840 0.185 0.000 0.818 85 L CB 2.444 44.539 42.059 0.060 0.000 1.298 85 L HN 0.610 nan 8.230 nan 0.000 0.420 86 H N 2.479 121.585 119.070 0.059 0.000 2.524 86 H HA 0.616 5.172 4.556 0.000 0.000 0.353 86 H C -1.258 174.098 175.328 0.046 0.000 1.136 86 H CA -0.898 55.194 56.048 0.074 0.000 1.193 86 H CB 3.196 33.001 29.762 0.071 0.000 1.558 86 H HN 0.287 nan 8.280 nan 0.000 0.515 87 L N 2.000 123.298 121.223 0.125 0.000 2.381 87 L HA 0.727 5.067 4.340 0.000 0.000 0.268 87 L C -1.356 175.541 176.870 0.046 0.000 0.997 87 L CA -0.499 54.381 54.840 0.066 0.000 0.818 87 L CB 1.773 43.847 42.059 0.026 0.000 1.310 87 L HN 0.716 nan 8.230 nan 0.000 0.416 88 A N 4.376 127.220 122.820 0.040 0.000 2.359 88 A HA 0.797 5.118 4.320 0.000 0.000 0.303 88 A C -1.182 176.417 177.584 0.025 0.000 1.066 88 A CA -0.160 51.898 52.037 0.035 0.000 0.730 88 A CB 1.441 20.470 19.000 0.048 0.000 1.211 88 A HN 1.277 nan 8.150 nan 0.000 0.439 89 V N 0.259 120.183 119.914 0.017 0.000 3.001 89 V HA 0.973 5.093 4.120 0.000 0.000 0.314 89 V C -0.137 176.033 176.094 0.127 0.000 1.099 89 V CA -0.339 61.990 62.300 0.049 0.000 0.989 89 V CB 1.634 33.423 31.823 -0.058 0.000 1.040 89 V HN 1.394 nan 8.190 nan 0.000 0.434 90 S N 0.752 116.563 115.700 0.185 0.000 2.513 90 S HA 0.758 5.228 4.470 0.000 0.000 0.299 90 S C -0.808 173.920 174.600 0.212 0.000 1.087 90 S CA -0.530 57.773 58.200 0.172 0.000 1.012 90 S CB 1.693 64.947 63.200 0.089 0.000 1.044 90 S HN 1.188 nan 8.310 nan 0.000 0.485 91 D N 0.707 121.192 120.400 0.141 0.000 2.529 91 D HA 0.463 5.103 4.640 0.000 0.000 0.273 91 D C -2.197 173.986 176.300 -0.196 0.000 1.197 91 D CA -2.132 51.831 54.000 -0.061 0.000 1.070 91 D CB -0.680 40.095 40.800 -0.041 0.000 1.134 91 D HN 0.266 nan 8.370 nan 0.000 0.590 92 P HA -0.043 nan 4.420 nan 0.000 0.234 92 P C -0.330 176.454 177.300 -0.860 0.000 1.162 92 P CA 1.025 63.722 63.100 -0.671 0.000 0.759 92 P CB -0.163 31.011 31.700 -0.877 0.000 0.813 93 Y N -2.661 117.624 120.300 -0.024 0.000 2.682 93 Y HA 0.442 4.992 4.550 0.000 0.000 0.251 93 Y C 1.830 177.732 175.900 0.005 0.000 1.172 93 Y CA -0.014 58.081 58.100 -0.009 0.000 1.186 93 Y CB -0.088 38.366 38.460 -0.010 0.000 1.216 93 Y HN -0.031 nan 8.280 nan 0.000 0.540 94 G N -0.244 108.588 108.800 0.055 0.000 2.234 94 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 94 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 94 G C 0.408 175.355 174.900 0.078 0.000 0.987 94 G CA 0.269 45.404 45.100 0.058 0.000 0.625 94 G HN 0.155 nan 8.290 nan 0.000 0.532 98 G N 0.032 108.866 108.800 0.056 0.000 2.704 98 G HA2 0.868 4.828 3.960 0.000 0.000 0.293 98 G HA3 0.868 4.828 3.960 0.000 0.000 0.293 98 G C -1.020 173.956 174.900 0.127 0.000 1.421 98 G CA -0.030 45.113 45.100 0.070 0.000 0.870 98 G HN 0.999 nan 8.290 nan 0.000 0.492 99 G N -1.161 107.678 108.800 0.065 0.000 2.325 99 G HA2 0.477 4.437 3.960 0.000 0.000 0.295 99 G HA3 0.477 4.437 3.960 0.000 0.000 0.295 99 G C -1.213 173.601 174.900 -0.145 0.000 1.274 99 G CA -0.523 44.592 45.100 0.025 0.000 0.857 99 G HN 1.000 nan 8.290 nan 0.000 0.499 104 G N -0.313 108.375 108.800 -0.188 0.000 2.227 104 G HA2 -0.134 3.826 3.960 0.000 0.000 0.168 104 G HA3 -0.134 3.826 3.960 0.000 0.000 0.168 104 G C 0.074 174.925 174.900 -0.082 0.000 1.006 104 G CA -0.143 44.887 45.100 -0.116 0.000 0.684 104 G HN 0.766 nan 8.290 nan 0.000 0.489 105 C N 3.060 122.316 119.300 -0.074 0.000 2.499 105 C HA 0.686 5.147 4.460 0.000 0.000 0.386 105 C C 1.040 176.028 174.990 -0.003 0.000 1.293 105 C CA 0.507 59.501 59.018 -0.039 0.000 1.884 105 C CB -0.277 27.448 27.740 -0.024 0.000 2.509 105 C HN 0.716 nan 8.230 nan 0.000 0.566 106 T N 0.759 115.316 114.554 0.006 0.000 2.823 106 T HA 0.569 4.920 4.350 0.000 0.000 0.279 106 T C -0.417 174.299 174.700 0.027 0.000 0.998 106 T CA -0.635 61.476 62.100 0.018 0.000 0.994 106 T CB 0.932 69.811 68.868 0.019 0.000 0.960 106 T HN 0.364 nan 8.240 nan 0.000 0.448 107 V N 4.010 123.937 119.914 0.021 0.000 2.655 107 V HA 0.210 4.331 4.120 0.000 0.000 0.300 107 V C 1.695 177.804 176.094 0.024 0.000 1.044 107 V CA -0.171 62.141 62.300 0.020 0.000 1.095 107 V CB 0.554 32.382 31.823 0.008 0.000 0.952 107 V HN 1.010 nan 8.190 nan 0.000 0.485 108 R N 2.766 123.284 120.500 0.030 0.000 2.041 108 R HA -0.028 4.313 4.340 0.000 0.000 0.221 108 R C 2.068 178.375 176.300 0.013 0.000 1.196 108 R CA 1.543 57.659 56.100 0.026 0.000 0.969 108 R CB -0.211 30.109 30.300 0.034 0.000 0.858 108 R HN 0.891 nan 8.270 nan 0.000 0.444 109 T N -3.893 110.667 114.554 0.009 0.000 3.038 109 T HA 0.209 4.560 4.350 0.000 0.000 0.244 109 T C 0.617 175.317 174.700 -0.001 0.000 1.016 109 T CA 0.446 62.547 62.100 0.002 0.000 1.098 109 T CB 0.677 69.544 68.868 -0.002 0.000 0.954 109 T HN 0.255 nan 8.240 nan 0.000 0.469 110 T N -0.041 114.513 114.554 -0.000 0.000 2.770 110 T HA 0.538 4.888 4.350 0.000 0.000 0.323 110 T C -2.721 171.973 174.700 -0.009 0.000 1.683 110 T CA -0.655 61.441 62.100 -0.007 0.000 1.024 110 T CB 1.519 70.381 68.868 -0.011 0.000 1.557 110 T HN 0.305 nan 8.240 nan 0.000 0.494 111 L N 2.757 123.967 121.223 -0.021 0.000 2.541 111 L HA 0.593 4.933 4.340 0.000 0.000 0.266 111 L C -0.919 175.922 176.870 -0.048 0.000 0.966 111 L CA -0.112 54.710 54.840 -0.030 0.000 0.871 111 L CB 1.710 43.749 42.059 -0.032 0.000 1.232 111 L HN 0.707 nan 8.230 nan 0.000 0.408 112 E N 5.253 125.425 120.200 -0.046 0.000 2.197 112 E HA 0.684 5.034 4.350 0.000 0.000 0.281 112 E C -1.294 175.262 176.600 -0.074 0.000 0.995 112 E CA -0.487 55.878 56.400 -0.058 0.000 0.808 112 E CB 1.867 31.541 29.700 -0.043 0.000 1.093 112 E HN 0.455 nan 8.360 nan 0.000 0.394 113 L N 2.195 123.356 121.223 -0.104 0.000 2.409 113 L HA 0.532 4.872 4.340 0.000 0.000 0.262 113 L C -1.090 175.707 176.870 -0.122 0.000 0.992 113 L CA -1.057 53.709 54.840 -0.123 0.000 0.817 113 L CB 2.187 44.141 42.059 -0.176 0.000 1.350 113 L HN 0.263 nan 8.230 nan 0.000 0.411 114 V N 3.663 123.515 119.914 -0.104 0.000 2.407 114 V HA 0.491 4.611 4.120 0.000 0.000 0.291 114 V C -0.261 175.779 176.094 -0.090 0.000 1.018 114 V CA -0.271 61.987 62.300 -0.069 0.000 0.842 114 V CB 1.748 33.523 31.823 -0.081 0.000 0.996 114 V HN 0.484 nan 8.190 nan 0.000 0.426 115 I N 3.798 124.339 120.570 -0.048 0.000 2.404 115 I HA 0.662 4.832 4.170 0.000 0.000 0.293 115 I C 0.799 176.833 176.117 -0.139 0.000 0.992 115 I CA -0.330 60.889 61.300 -0.135 0.000 1.149 115 I CB 1.991 39.933 38.000 -0.097 0.000 1.315 115 I HN 0.685 nan 8.210 nan 0.000 0.446 116 G N 3.636 112.041 108.800 -0.658 0.000 2.389 116 G HA2 0.573 4.533 3.960 0.000 0.000 0.328 116 G HA3 0.573 4.533 3.960 0.000 0.000 0.328 116 G C -1.134 173.486 174.900 -0.467 0.000 1.133 116 G CA -0.169 44.288 45.100 -1.072 0.000 0.891 116 G HN 0.579 nan 8.290 nan 0.000 0.485 117 E N 1.141 121.179 120.200 -0.269 0.000 2.248 117 E HA 0.483 4.834 4.350 0.000 0.000 0.267 117 E C -0.992 175.589 176.600 -0.031 0.000 0.877 117 E CA -0.676 55.700 56.400 -0.040 0.000 0.759 117 E CB 1.502 31.238 29.700 0.060 0.000 1.182 117 E HN 0.290 nan 8.360 nan 0.000 0.418 118 L N 7.136 128.342 121.223 -0.028 0.000 2.321 118 L HA 0.372 4.713 4.340 0.000 0.000 0.272 118 L C -1.830 174.983 176.870 -0.096 0.000 1.050 118 L CA -1.859 52.952 54.840 -0.048 0.000 0.893 118 L CB 1.200 43.213 42.059 -0.077 0.000 1.272 118 L HN 0.546 nan 8.230 nan 0.000 0.435 119 P HA -0.217 nan 4.420 nan 0.000 0.217 119 P C 1.285 178.552 177.300 -0.054 0.000 1.148 119 P CA 1.091 64.158 63.100 -0.055 0.000 0.828 119 P CB 0.365 32.042 31.700 -0.037 0.000 0.783 120 A N -2.130 120.662 122.820 -0.048 0.000 2.208 120 A HA 0.134 4.455 4.320 0.000 0.000 0.209 120 A C 0.913 178.466 177.584 -0.051 0.000 1.161 120 A CA 0.567 52.582 52.037 -0.038 0.000 0.782 120 A CB -0.621 18.367 19.000 -0.019 0.000 0.816 120 A HN 0.123 nan 8.150 nan 0.000 0.477 121 L N -1.949 119.221 121.223 -0.088 0.000 2.279 121 L HA 0.602 4.942 4.340 0.000 0.000 0.262 121 L C -0.541 176.235 176.870 -0.157 0.000 1.019 121 L CA -0.746 54.031 54.840 -0.105 0.000 0.823 121 L CB 2.310 44.304 42.059 -0.108 0.000 1.358 121 L HN -0.118 nan 8.230 nan 0.000 0.432 122 T N 0.507 114.999 114.554 -0.103 0.000 2.991 122 T HA 0.544 4.894 4.350 0.000 0.000 0.303 122 T C -1.075 173.690 174.700 0.109 0.000 1.015 122 T CA -0.382 61.677 62.100 -0.068 0.000 1.007 122 T CB 0.984 69.849 68.868 -0.005 0.000 1.034 122 T HN 0.048 nan 8.240 nan 0.000 0.446 123 F N 2.813 122.771 119.950 0.014 0.000 2.399 123 F HA 0.749 5.276 4.527 0.000 0.000 0.334 123 F C 1.033 176.867 175.800 0.056 0.000 1.097 123 F CA -1.278 56.738 58.000 0.027 0.000 1.076 123 F CB 1.477 40.506 39.000 0.048 0.000 1.162 123 F HN 0.614 nan 8.300 nan 0.000 0.495 124 S N 3.063 118.929 115.700 0.276 0.000 2.607 124 S HA 0.754 5.225 4.470 0.000 0.000 0.273 124 S C -1.219 173.482 174.600 0.168 0.000 1.148 124 S CA -1.263 57.060 58.200 0.204 0.000 0.833 124 S CB 2.703 66.029 63.200 0.210 0.000 1.130 124 S HN 0.430 nan 8.310 nan 0.000 0.470 125 R N 1.771 122.344 120.500 0.121 0.000 2.288 125 R HA 0.512 4.852 4.340 0.000 0.000 0.326 125 R C -0.831 175.508 176.300 0.065 0.000 0.959 125 R CA -0.451 55.702 56.100 0.089 0.000 0.834 125 R CB 1.088 31.431 30.300 0.072 0.000 1.157 125 R HN 0.688 nan 8.270 nan 0.000 0.470 126 Q N 3.126 122.958 119.800 0.052 0.000 2.345 126 Q HA 0.445 4.785 4.340 0.000 0.000 0.268 126 Q C -2.337 173.664 176.000 0.002 0.000 1.054 126 Q CA -2.316 53.484 55.803 -0.005 0.000 0.835 126 Q CB 2.421 31.097 28.738 -0.103 0.000 1.339 126 Q HN 0.301 nan 8.270 nan 0.000 0.447 127 P HA -0.030 nan 4.420 nan 0.000 0.264 127 P C -0.417 176.876 177.300 -0.011 0.000 1.193 127 P CA 0.045 63.142 63.100 -0.005 0.000 0.763 127 P CB 0.491 32.181 31.700 -0.017 0.000 0.810 128 C N 3.712 123.014 119.300 0.002 0.000 2.264 128 C HA 0.560 5.020 4.460 0.000 0.000 0.324 128 C C 1.871 176.846 174.990 -0.024 0.000 1.267 128 C CA -0.058 58.960 59.018 0.000 0.000 1.618 128 C CB -0.593 27.163 27.740 0.028 0.000 2.278 128 C HN 0.726 nan 8.230 nan 0.000 0.499 129 A N 5.056 127.860 122.820 -0.026 0.000 2.121 129 A HA 0.007 4.327 4.320 0.000 0.000 0.218 129 A C 1.664 179.225 177.584 -0.039 0.000 1.154 129 A CA 1.398 53.413 52.037 -0.037 0.000 0.679 129 A CB -0.306 18.677 19.000 -0.029 0.000 0.795 129 A HN 0.914 nan 8.150 nan 0.000 0.458 130 I N -0.202 120.354 120.570 -0.023 0.000 2.270 130 I HA -0.148 4.022 4.170 0.000 0.000 0.239 130 I C 2.814 178.916 176.117 -0.025 0.000 1.080 130 I CA 1.483 62.773 61.300 -0.017 0.000 1.383 130 I CB -0.345 37.656 38.000 0.002 0.000 1.097 130 I HN 0.437 nan 8.210 nan 0.000 0.420 131 S N 0.396 116.091 115.700 -0.009 0.000 2.446 131 S HA 0.125 4.596 4.470 0.000 0.000 0.225 131 S C 1.791 176.278 174.600 -0.188 0.000 1.016 131 S CA 0.656 58.858 58.200 0.004 0.000 0.943 131 S CB 0.238 63.522 63.200 0.140 0.000 0.786 131 S HN 0.637 nan 8.310 nan 0.000 0.508 132 G N -0.308 108.364 108.800 -0.213 0.000 2.157 132 G HA2 -0.197 3.763 3.960 0.000 0.000 0.239 132 G HA3 -0.197 3.763 3.960 0.000 0.000 0.239 132 G C -0.168 174.429 174.900 -0.505 0.000 0.982 132 G CA 0.394 45.266 45.100 -0.381 0.000 0.650 132 G HN 0.564 nan 8.290 nan 0.000 0.527 133 Y N 0.082 120.369 120.300 -0.021 0.000 2.662 133 Y HA 0.607 5.158 4.550 0.000 0.000 0.335 133 Y C 0.043 175.929 175.900 -0.024 0.000 1.066 133 Y CA -1.509 56.573 58.100 -0.029 0.000 1.116 133 Y CB 0.942 39.375 38.460 -0.046 0.000 1.308 133 Y HN -0.043 nan 8.280 nan 0.000 0.502 134 D N 2.040 122.537 120.400 0.163 0.000 2.317 134 D HA 0.177 4.817 4.640 0.000 0.000 0.252 134 D C -0.364 175.979 176.300 0.072 0.000 1.174 134 D CA 0.112 54.162 54.000 0.083 0.000 0.866 134 D CB 0.871 41.708 40.800 0.063 0.000 1.127 134 D HN 0.403 nan 8.370 nan 0.000 0.467 135 E N 0.797 121.036 120.200 0.066 0.000 2.299 135 E HA 0.276 4.626 4.350 0.000 0.000 0.260 135 E C -0.158 176.478 176.600 0.060 0.000 0.944 135 E CA -1.209 55.227 56.400 0.059 0.000 0.815 135 E CB 1.831 31.571 29.700 0.067 0.000 1.252 135 E HN 0.186 nan 8.360 nan 0.000 0.418 136 L N 2.132 123.375 121.223 0.034 0.000 2.513 136 L HA 0.009 4.349 4.340 0.000 0.000 0.272 136 L C -0.414 176.484 176.870 0.046 0.000 1.187 136 L CA 0.701 55.531 54.840 -0.017 0.000 0.895 136 L CB -0.339 41.631 42.059 -0.148 0.000 1.147 136 L HN 0.444 nan 8.230 nan 0.000 0.483 137 H N 4.953 124.011 119.070 -0.020 0.000 2.547 137 H HA 0.600 5.157 4.556 0.000 0.000 0.342 137 H C -1.114 174.257 175.328 0.071 0.000 1.048 137 H CA -0.709 55.351 56.048 0.019 0.000 1.204 137 H CB 0.933 30.717 29.762 0.036 0.000 1.493 137 H HN 0.618 nan 8.280 nan 0.000 0.511 138 I N 4.875 125.209 120.570 -0.393 0.000 2.362 138 I HA 0.364 4.534 4.170 0.000 0.000 0.289 138 I C -0.332 175.567 176.117 -0.363 0.000 0.994 138 I CA -0.437 60.752 61.300 -0.185 0.000 1.158 138 I CB 1.440 39.437 38.000 -0.006 0.000 1.315 138 I HN 0.679 nan 8.210 nan 0.000 0.451 139 S N 2.976 118.553 115.700 -0.206 0.000 2.667 139 S HA 0.535 5.005 4.470 0.000 0.000 0.292 139 S C -0.432 174.139 174.600 -0.048 0.000 1.126 139 S CA -0.846 57.272 58.200 -0.137 0.000 0.881 139 S CB 1.774 64.928 63.200 -0.077 0.000 1.132 139 S HN 0.497 nan 8.310 nan 0.000 0.492 140 S N -0.250 115.430 115.700 -0.033 0.000 2.562 140 S HA 0.224 4.694 4.470 0.000 0.000 0.281 140 S C 1.205 175.794 174.600 -0.019 0.000 1.333 140 S CA -0.333 57.852 58.200 -0.026 0.000 1.052 140 S CB 0.722 63.908 63.200 -0.024 0.000 0.884 140 S HN 0.800 nan 8.310 nan 0.000 0.506 141 R N 3.363 123.847 120.500 -0.027 0.000 2.062 141 R HA 0.018 4.358 4.340 0.000 0.000 0.231 141 R C 0.651 176.942 176.300 -0.015 0.000 1.136 141 R CA 1.881 57.965 56.100 -0.026 0.000 0.948 141 R CB -1.449 28.828 30.300 -0.037 0.000 0.845 141 R HN 0.818 nan 8.270 nan 0.000 0.430 142 L N 0.000 121.214 121.223 -0.014 0.000 2.949 142 L HA 0.000 4.340 4.340 0.000 0.000 0.249 142 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 142 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502