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 3p10_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 2 D N 1.701 122.001 120.400 -0.166 0.000 2.639 2 D HA 0.391 5.031 4.640 0.000 0.000 0.233 2 D C -1.268 174.997 176.300 -0.059 0.000 1.161 2 D CA 0.152 54.127 54.000 -0.041 0.000 1.003 2 D CB -0.247 40.540 40.800 -0.021 0.000 1.034 2 D HN 0.207 nan 8.370 nan 0.000 0.514 3 F N 1.939 121.942 119.950 0.088 0.000 2.389 3 F HA 0.430 4.957 4.527 0.000 0.000 0.337 3 F C 1.254 177.093 175.800 0.065 0.000 1.112 3 F CA -0.156 57.892 58.000 0.080 0.000 1.192 3 F CB 0.791 39.818 39.000 0.045 0.000 1.185 3 F HN -0.096 nan 8.300 nan 0.000 0.552 4 R N 2.854 123.482 120.500 0.214 0.000 2.673 4 R HA 0.508 4.848 4.340 0.000 0.000 0.281 4 R C -1.201 175.119 176.300 0.035 0.000 0.991 4 R CA -0.855 55.285 56.100 0.067 0.000 0.896 4 R CB 2.416 32.658 30.300 -0.097 0.000 1.201 4 R HN 0.724 nan 8.270 nan 0.000 0.457 5 I N 0.426 121.004 120.570 0.013 0.000 2.498 5 I HA 0.645 4.815 4.170 0.000 0.000 0.301 5 I C -0.091 176.010 176.117 -0.027 0.000 0.984 5 I CA -0.227 61.073 61.300 -0.001 0.000 1.204 5 I CB 1.772 39.776 38.000 0.007 0.000 1.362 5 I HN 0.712 nan 8.210 nan 0.000 0.471 6 G N 4.881 113.666 108.800 -0.025 0.000 2.574 6 G HA2 0.621 4.581 3.960 0.000 0.000 0.299 6 G HA3 0.621 4.581 3.960 0.000 0.000 0.299 6 G C -1.899 173.002 174.900 0.001 0.000 1.298 6 G CA -0.476 44.612 45.100 -0.020 0.000 0.952 6 G HN 0.586 nan 8.290 nan 0.000 0.477 7 Q N -0.611 119.199 119.800 0.017 0.000 2.389 7 Q HA 0.773 5.114 4.340 0.000 0.000 0.277 7 Q C -0.480 175.556 176.000 0.059 0.000 1.082 7 Q CA -0.903 54.920 55.803 0.034 0.000 0.810 7 Q CB 2.056 30.814 28.738 0.032 0.000 1.374 7 Q HN 1.011 nan 8.270 nan 0.000 0.422 8 G N 0.672 109.519 108.800 0.079 0.000 2.612 8 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 8 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 8 G C -2.319 172.686 174.900 0.175 0.000 1.336 8 G CA -0.849 44.321 45.100 0.116 0.000 0.953 8 G HN 0.604 nan 8.290 nan 0.000 0.482 9 Y N 0.868 121.197 120.300 0.048 0.000 2.492 9 Y HA 0.640 5.190 4.550 -0.000 0.000 0.346 9 Y C -1.520 174.419 175.900 0.065 0.000 0.997 9 Y CA -0.774 57.355 58.100 0.049 0.000 1.025 9 Y CB 2.758 41.240 38.460 0.037 0.000 1.263 9 Y HN 0.655 nan 8.280 nan 0.000 0.454 10 D N 3.023 123.047 120.400 -0.626 0.000 2.609 10 D HA 0.594 5.234 4.640 0.000 0.000 0.239 10 D C -2.058 173.838 176.300 -0.674 0.000 1.229 10 D CA -0.271 53.426 54.000 -0.504 0.000 0.808 10 D CB 2.609 43.376 40.800 -0.055 0.000 1.448 10 D HN 0.536 nan 8.370 nan 0.000 0.433 11 V N 2.457 122.102 119.914 -0.449 0.000 3.048 11 V HA 0.563 4.683 4.120 0.000 0.000 0.303 11 V C -1.806 174.102 176.094 -0.310 0.000 1.214 11 V CA -0.300 61.845 62.300 -0.259 0.000 0.984 11 V CB 2.111 33.842 31.823 -0.154 0.000 1.054 11 V HN 0.734 nan 8.190 nan 0.000 0.430 12 H N 3.445 122.493 119.070 -0.035 0.000 2.895 12 H HA 0.437 4.993 4.556 0.000 0.000 0.373 12 H C -1.012 174.312 175.328 -0.006 0.000 1.174 12 H CA -0.684 55.355 56.048 -0.015 0.000 1.144 12 H CB 2.349 32.105 29.762 -0.011 0.000 1.793 12 H HN 0.670 nan 8.280 nan 0.000 0.551 13 Q N 1.260 121.123 119.800 0.104 0.000 2.392 13 Q HA 0.134 4.474 4.340 0.000 0.000 0.262 13 Q C -0.563 175.491 176.000 0.089 0.000 1.003 13 Q CA -0.324 55.519 55.803 0.067 0.000 0.888 13 Q CB 1.289 30.046 28.738 0.032 0.000 1.260 13 Q HN 0.153 nan 8.270 nan 0.000 0.435 14 L N 3.325 124.600 121.223 0.086 0.000 2.294 14 L HA 0.616 4.956 4.340 0.000 0.000 0.283 14 L C -0.957 175.962 176.870 0.082 0.000 1.015 14 L CA -0.001 54.897 54.840 0.097 0.000 0.831 14 L CB 0.809 42.944 42.059 0.125 0.000 1.217 14 L HN 0.528 nan 8.230 nan 0.000 0.420 15 V N 4.701 124.652 119.914 0.062 0.000 3.078 15 V HA 0.802 4.922 4.120 0.000 0.000 0.311 15 V C -2.622 173.481 176.094 0.015 0.000 1.138 15 V CA -2.450 59.871 62.300 0.035 0.000 1.007 15 V CB 2.138 33.977 31.823 0.026 0.000 1.045 15 V HN 0.452 nan 8.190 nan 0.000 0.432 16 P HA 0.394 nan 4.420 nan 0.000 0.267 16 P C 0.885 178.177 177.300 -0.014 0.000 1.200 16 P CA 2.195 65.278 63.100 -0.028 0.000 0.772 16 P CB 0.951 32.632 31.700 -0.032 0.000 0.855 17 G N 0.711 109.500 108.800 -0.019 0.000 2.179 17 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 17 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 17 G C 0.049 174.945 174.900 -0.006 0.000 0.990 17 G CA -0.500 44.593 45.100 -0.012 0.000 0.646 17 G HN 0.525 nan 8.290 nan 0.000 0.517 18 R N 0.192 120.690 120.500 -0.002 0.000 2.795 18 R HA 0.601 4.941 4.340 0.000 0.000 0.275 18 R C -2.738 173.563 176.300 0.001 0.000 0.981 18 R CA -1.709 54.390 56.100 -0.002 0.000 0.917 18 R CB 2.108 32.407 30.300 -0.002 0.000 1.202 18 R HN 0.154 nan 8.270 nan 0.000 0.469 19 P HA 0.199 nan 4.420 nan 0.000 0.276 19 P C -0.634 176.661 177.300 -0.009 0.000 1.252 19 P CA -0.706 62.391 63.100 -0.005 0.000 0.802 19 P CB 0.777 32.467 31.700 -0.017 0.000 1.035 20 L N 2.542 123.766 121.223 0.001 0.000 2.255 20 L HA 0.410 4.750 4.340 0.000 0.000 0.289 20 L C -0.594 176.229 176.870 -0.078 0.000 1.046 20 L CA -0.151 54.674 54.840 -0.025 0.000 0.816 20 L CB -0.707 41.356 42.059 0.007 0.000 1.197 20 L HN 0.204 nan 8.230 nan 0.000 0.427 21 I N 6.721 127.231 120.570 -0.100 0.000 2.439 21 I HA 0.442 4.612 4.170 0.000 0.000 0.285 21 I C -0.739 175.296 176.117 -0.138 0.000 1.021 21 I CA -0.268 60.964 61.300 -0.114 0.000 1.091 21 I CB 1.494 39.432 38.000 -0.103 0.000 1.242 21 I HN 0.444 nan 8.210 nan 0.000 0.439 22 I N 5.078 125.570 120.570 -0.130 0.000 2.512 22 I HA 0.394 4.564 4.170 0.000 0.000 0.287 22 I C 0.760 176.819 176.117 -0.097 0.000 1.069 22 I CA -0.554 60.672 61.300 -0.124 0.000 1.056 22 I CB 2.020 39.951 38.000 -0.115 0.000 1.229 22 I HN 0.826 nan 8.210 nan 0.000 0.429 23 G N 4.047 112.793 108.800 -0.091 0.000 2.249 23 G HA2 -0.120 3.841 3.960 0.000 0.000 0.273 23 G HA3 -0.120 3.841 3.960 0.000 0.000 0.273 23 G C 0.991 175.859 174.900 -0.053 0.000 1.036 23 G CA 0.573 45.636 45.100 -0.061 0.000 0.824 23 G HN 1.629 nan 8.290 nan 0.000 0.504 24 G N -3.189 105.571 108.800 -0.067 0.000 2.179 24 G HA2 -0.046 3.914 3.960 0.000 0.000 0.260 24 G HA3 -0.046 3.914 3.960 0.000 0.000 0.260 24 G C 0.401 175.270 174.900 -0.052 0.000 0.977 24 G CA 0.619 45.686 45.100 -0.054 0.000 0.641 24 G HN 1.684 nan 8.290 nan 0.000 0.533 25 V N 1.656 121.532 119.914 -0.064 0.000 2.394 25 V HA 0.558 4.678 4.120 0.000 0.000 0.282 25 V C 0.664 176.693 176.094 -0.108 0.000 1.031 25 V CA -0.094 62.163 62.300 -0.071 0.000 0.881 25 V CB 1.647 33.432 31.823 -0.064 0.000 0.982 25 V HN 0.252 nan 8.190 nan 0.000 0.451 26 T N 6.970 121.469 114.554 -0.091 0.000 2.749 26 T HA 0.556 4.907 4.350 0.000 0.000 0.295 26 T C -0.137 174.475 174.700 -0.146 0.000 0.936 26 T CA 0.195 62.237 62.100 -0.097 0.000 1.060 26 T CB 0.074 68.909 68.868 -0.055 0.000 0.904 26 T HN 0.383 nan 8.240 nan 0.000 0.500 27 I N 5.886 126.349 120.570 -0.179 0.000 2.389 27 I HA 0.314 4.485 4.170 0.000 0.000 0.288 27 I C -2.223 173.844 176.117 -0.084 0.000 0.999 27 I CA -2.824 58.313 61.300 -0.272 0.000 1.129 27 I CB 2.013 39.763 38.000 -0.416 0.000 1.288 27 I HN 0.331 nan 8.210 nan 0.000 0.444 28 P HA 0.097 nan 4.420 nan 0.000 0.263 28 P C -1.376 176.032 177.300 0.180 0.000 1.195 28 P CA 0.394 63.533 63.100 0.065 0.000 0.762 28 P CB 0.120 31.863 31.700 0.072 0.000 0.799 29 Y N 1.160 121.445 120.300 -0.025 0.000 2.583 29 Y HA 0.094 4.643 4.550 -0.000 0.000 0.330 29 Y C 0.782 176.673 175.900 -0.015 0.000 1.185 29 Y CA -0.824 57.266 58.100 -0.018 0.000 1.107 29 Y CB 1.105 39.550 38.460 -0.026 0.000 1.344 29 Y HN 0.239 nan 8.280 nan 0.000 0.463 30 E N 1.981 121.852 120.200 -0.548 0.000 2.209 30 E HA -0.052 4.298 4.350 0.000 0.000 0.196 30 E C -0.166 176.270 176.600 -0.274 0.000 0.993 30 E CA 1.372 57.539 56.400 -0.388 0.000 0.819 30 E CB 0.112 29.541 29.700 -0.451 0.000 0.745 30 E HN 0.457 nan 8.360 nan 0.000 0.477 31 R N -1.703 118.622 120.500 -0.292 0.000 2.905 31 R HA 0.770 5.111 4.340 0.000 0.000 0.260 31 R C -0.156 176.232 176.300 0.146 0.000 1.086 31 R CA -0.500 55.577 56.100 -0.038 0.000 0.978 31 R CB 2.068 32.357 30.300 -0.017 0.000 1.215 31 R HN 0.074 nan 8.270 nan 0.000 0.480 32 G N 0.002 108.861 108.800 0.098 0.000 2.682 32 G HA2 0.497 4.458 3.960 0.000 0.000 0.290 32 G HA3 0.497 4.458 3.960 0.000 0.000 0.290 32 G C -1.571 173.354 174.900 0.041 0.000 1.425 32 G CA -0.938 44.205 45.100 0.070 0.000 0.807 32 G HN 0.254 nan 8.290 nan 0.000 0.482 33 L N 0.600 121.819 121.223 -0.005 0.000 2.305 33 L HA 0.424 4.764 4.340 0.000 0.000 0.281 33 L C -0.036 176.815 176.870 -0.033 0.000 1.085 33 L CA -0.577 54.249 54.840 -0.023 0.000 0.813 33 L CB 1.179 43.173 42.059 -0.108 0.000 1.157 33 L HN 0.202 nan 8.230 nan 0.000 0.436 34 L N 3.394 124.641 121.223 0.040 0.000 2.265 34 L HA 0.721 5.061 4.340 0.000 0.000 0.288 34 L C 0.514 177.466 176.870 0.137 0.000 1.058 34 L CA -0.174 54.705 54.840 0.064 0.000 0.809 34 L CB 0.989 43.093 42.059 0.075 0.000 1.179 34 L HN 0.797 nan 8.230 nan 0.000 0.429 35 G N -0.686 108.162 108.800 0.080 0.000 2.430 35 G HA2 0.375 4.335 3.960 0.000 0.000 0.300 35 G HA3 0.375 4.335 3.960 0.000 0.000 0.300 35 G C 0.180 175.132 174.900 0.087 0.000 1.330 35 G CA 0.101 45.285 45.100 0.139 0.000 0.813 35 G HN 0.606 nan 8.290 nan 0.000 0.487 36 H N -1.295 117.846 119.070 0.118 0.000 2.267 36 H HA 0.113 4.670 4.556 0.000 0.000 0.297 36 H C 2.678 178.042 175.328 0.061 0.000 1.080 36 H CA 3.816 59.915 56.048 0.085 0.000 1.278 36 H CB -0.417 29.400 29.762 0.092 0.000 1.365 36 H HN 1.180 nan 8.280 nan 0.000 0.489 37 S N -0.192 115.545 115.700 0.063 0.000 3.064 37 S HA 0.098 4.568 4.470 0.000 0.000 0.170 37 S C 1.528 176.129 174.600 0.001 0.000 0.713 37 S CA 0.747 58.969 58.200 0.036 0.000 0.891 37 S CB -0.151 63.076 63.200 0.046 0.000 0.772 37 S HN 0.658 nan 8.310 nan 0.000 0.701 38 D N 1.219 121.611 120.400 -0.013 0.000 2.348 38 D HA 0.404 5.045 4.640 0.000 0.000 0.211 38 D C 1.006 177.211 176.300 -0.159 0.000 0.998 38 D CA 0.741 54.700 54.000 -0.068 0.000 0.873 38 D CB -0.361 40.400 40.800 -0.065 0.000 0.925 38 D HN 1.092 nan 8.370 nan 0.000 0.524 39 A N 0.597 123.301 122.820 -0.193 0.000 2.745 39 A HA -0.225 4.096 4.320 0.000 0.000 0.296 39 A C 0.333 177.522 177.584 -0.658 0.000 1.500 39 A CA 0.772 52.496 52.037 -0.522 0.000 0.766 39 A CB -2.352 16.305 19.000 -0.571 0.000 1.030 39 A HN 0.392 nan 8.150 nan 0.000 0.489 40 D N 0.244 120.270 120.400 -0.624 0.000 2.416 40 D HA 0.262 4.902 4.640 0.000 0.000 0.240 40 D C 1.231 177.140 176.300 -0.652 0.000 1.250 40 D CA 0.827 54.515 54.000 -0.520 0.000 0.967 40 D CB 0.705 41.305 40.800 -0.333 0.000 1.059 40 D HN 0.439 nan 8.370 nan 0.000 0.512 41 V N 5.051 124.742 119.914 -0.372 0.000 2.469 41 V HA -0.226 3.894 4.120 0.000 0.000 0.251 41 V C 2.066 178.097 176.094 -0.105 0.000 1.064 41 V CA 1.461 63.679 62.300 -0.136 0.000 1.066 41 V CB -0.216 31.619 31.823 0.020 0.000 0.667 41 V HN 0.531 nan 8.190 nan 0.000 0.461 42 L N -0.514 120.637 121.223 -0.120 0.000 2.068 42 L HA 0.003 4.343 4.340 0.000 0.000 0.204 42 L C 2.155 178.999 176.870 -0.043 0.000 1.076 42 L CA 1.919 56.719 54.840 -0.066 0.000 0.753 42 L CB -0.513 41.508 42.059 -0.063 0.000 0.910 42 L HN 0.265 nan 8.230 nan 0.000 0.439 43 L N -1.017 120.160 121.223 -0.076 0.000 2.046 43 L HA -0.244 4.096 4.340 0.000 0.000 0.208 43 L C 2.557 179.495 176.870 0.113 0.000 1.077 43 L CA 1.599 56.434 54.840 -0.009 0.000 0.747 43 L CB -1.042 41.002 42.059 -0.024 0.000 0.896 43 L HN 0.453 nan 8.230 nan 0.000 0.432 44 H N -0.295 118.790 119.070 0.024 0.000 2.319 44 H HA -0.170 4.386 4.556 0.000 0.000 0.299 44 H C 2.386 177.745 175.328 0.052 0.000 1.092 44 H CA 0.813 56.899 56.048 0.062 0.000 1.302 44 H CB 0.031 29.854 29.762 0.101 0.000 1.373 44 H HN 0.412 nan 8.280 nan 0.000 0.497 45 A N 1.196 124.105 122.820 0.149 0.000 1.883 45 A HA -0.158 4.162 4.320 0.000 0.000 0.217 45 A C 2.429 180.053 177.584 0.067 0.000 1.186 45 A CA 1.452 53.542 52.037 0.087 0.000 0.624 45 A CB -0.711 18.310 19.000 0.034 0.000 0.822 45 A HN 0.308 nan 8.150 nan 0.000 0.444 46 I N -0.525 120.071 120.570 0.043 0.000 2.179 46 I HA -0.231 3.939 4.170 0.000 0.000 0.242 46 I C 2.618 178.725 176.117 -0.017 0.000 1.088 46 I CA 1.746 63.051 61.300 0.008 0.000 1.357 46 I CB -0.705 37.291 38.000 -0.008 0.000 1.051 46 I HN 0.265 nan 8.210 nan 0.000 0.409 47 T N -0.033 114.523 114.554 0.004 0.000 2.684 47 T HA -0.231 4.119 4.350 0.000 0.000 0.267 47 T C 1.597 176.281 174.700 -0.027 0.000 1.036 47 T CA 1.786 63.852 62.100 -0.056 0.000 1.148 47 T CB -0.347 68.567 68.868 0.078 0.000 0.863 47 T HN 0.289 nan 8.240 nan 0.000 0.436 48 D N 0.924 121.387 120.400 0.105 0.000 2.123 48 D HA -0.025 4.615 4.640 0.000 0.000 0.196 48 D C 2.317 178.670 176.300 0.088 0.000 0.992 48 D CA 1.266 55.357 54.000 0.151 0.000 0.833 48 D CB -0.464 40.422 40.800 0.144 0.000 0.954 48 D HN 0.383 nan 8.370 nan 0.000 0.455 49 A N 0.143 122.986 122.820 0.038 0.000 1.933 49 A HA -0.129 4.191 4.320 0.000 0.000 0.218 49 A C 2.417 179.978 177.584 -0.038 0.000 1.175 49 A CA 0.969 53.012 52.037 0.010 0.000 0.628 49 A CB -0.681 18.322 19.000 0.005 0.000 0.814 49 A HN 0.260 nan 8.150 nan 0.000 0.444 50 L N -2.133 119.027 121.223 -0.104 0.000 2.027 50 L HA -0.120 4.220 4.340 0.000 0.000 0.206 50 L C 2.431 179.189 176.870 -0.188 0.000 1.074 50 L CA 1.093 55.820 54.840 -0.188 0.000 0.745 50 L CB -0.573 41.318 42.059 -0.280 0.000 0.898 50 L HN 0.332 nan 8.230 nan 0.000 0.433 51 F N 0.460 120.350 119.950 -0.100 0.000 2.161 51 F HA -0.150 4.377 4.527 0.000 0.000 0.300 51 F C 2.466 178.209 175.800 -0.094 0.000 1.089 51 F CA 1.294 59.219 58.000 -0.126 0.000 1.282 51 F CB -1.442 37.465 39.000 -0.156 0.000 1.010 51 F HN 0.027 nan 8.300 nan 0.000 0.485 52 G N -0.718 108.146 108.800 0.107 0.000 2.418 52 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 52 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 52 G C 1.913 176.789 174.900 -0.040 0.000 1.158 52 G CA 0.821 45.943 45.100 0.038 0.000 0.771 52 G HN 0.462 nan 8.290 nan 0.000 0.545 53 A N 0.962 123.726 122.820 -0.094 0.000 1.933 53 A HA 0.337 4.658 4.320 0.000 0.000 0.218 53 A C 2.600 179.944 177.584 -0.400 0.000 1.175 53 A CA 2.036 53.959 52.037 -0.192 0.000 0.628 53 A CB -0.489 18.402 19.000 -0.181 0.000 0.814 53 A HN 0.795 nan 8.150 nan 0.000 0.444 54 A N -1.646 120.947 122.820 -0.378 0.000 2.238 54 A HA 0.495 4.815 4.320 0.000 0.000 0.208 54 A C 1.384 178.890 177.584 -0.129 0.000 1.177 54 A CA 1.078 52.811 52.037 -0.507 0.000 0.804 54 A CB -0.933 17.956 19.000 -0.185 0.000 0.823 54 A HN 2.014 nan 8.150 nan 0.000 0.482 55 A N -1.208 121.576 122.820 -0.062 0.000 2.687 55 A HA -0.150 4.170 4.320 0.000 0.000 0.299 55 A C 0.501 178.125 177.584 0.067 0.000 1.497 55 A CA 1.136 53.184 52.037 0.018 0.000 0.751 55 A CB -2.284 16.733 19.000 0.029 0.000 1.048 55 A HN 0.666 nan 8.150 nan 0.000 0.464 56 L N -0.790 120.496 121.223 0.105 0.000 2.928 56 L HA 0.485 4.825 4.340 0.000 0.000 0.246 56 L C 1.613 178.524 176.870 0.069 0.000 1.239 56 L CA 0.385 55.308 54.840 0.138 0.000 1.035 56 L CB -0.348 41.870 42.059 0.265 0.000 1.360 56 L HN 1.449 nan 8.230 nan 0.000 0.529 57 G N 1.696 110.504 108.800 0.013 0.000 2.527 57 G HA2 -0.301 3.659 3.960 0.000 0.000 0.262 57 G HA3 -0.301 3.659 3.960 0.000 0.000 0.262 57 G C -0.614 174.266 174.900 -0.033 0.000 1.153 57 G CA 0.235 45.307 45.100 -0.046 0.000 0.954 57 G HN 0.533 nan 8.290 nan 0.000 0.552 58 D N -1.843 118.495 120.400 -0.104 0.000 2.626 58 D HA 0.587 5.228 4.640 0.000 0.000 0.278 58 D C 1.198 177.415 176.300 -0.138 0.000 1.211 58 D CA -0.121 53.852 54.000 -0.045 0.000 0.903 58 D CB 0.550 41.352 40.800 0.004 0.000 1.408 58 D HN 0.896 nan 8.370 nan 0.000 0.454 59 I N 0.054 120.642 120.570 0.030 0.000 2.286 59 I HA -0.067 4.103 4.170 0.000 0.000 0.248 59 I C 1.825 177.896 176.117 -0.077 0.000 1.115 59 I CA 1.905 63.237 61.300 0.054 0.000 1.392 59 I CB -0.261 37.865 38.000 0.209 0.000 1.065 59 I HN 0.624 nan 8.210 nan 0.000 0.418 60 G N 0.111 108.873 108.800 -0.063 0.000 2.484 60 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 60 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 60 G C 1.732 176.553 174.900 -0.131 0.000 1.130 60 G CA 0.154 45.215 45.100 -0.065 0.000 0.784 60 G HN 0.341 nan 8.290 nan 0.000 0.543 61 R N -0.867 119.508 120.500 -0.208 0.000 2.119 61 R HA 0.093 4.433 4.340 0.000 0.000 0.222 61 R C 2.146 178.157 176.300 -0.482 0.000 1.088 61 R CA 0.704 56.625 56.100 -0.298 0.000 0.984 61 R CB -0.178 29.934 30.300 -0.313 0.000 0.884 61 R HN 0.429 nan 8.270 nan 0.000 0.447 62 H N -1.115 117.551 119.070 -0.673 0.000 2.384 62 H HA 0.043 4.599 4.556 0.000 0.000 0.300 62 H C -0.075 174.737 175.328 -0.860 0.000 1.057 62 H CA 0.879 56.350 56.048 -0.962 0.000 1.370 62 H CB 0.411 29.139 29.762 -1.724 0.000 1.417 62 H HN 0.009 nan 8.280 nan 0.000 0.527 63 F N 1.224 121.056 119.950 -0.197 0.000 2.564 63 F HA 0.413 4.940 4.527 0.000 0.000 0.361 63 F C 0.693 176.432 175.800 -0.103 0.000 1.161 63 F CA -1.029 56.768 58.000 -0.339 0.000 1.198 63 F CB 0.252 38.950 39.000 -0.503 0.000 1.424 63 F HN -0.035 nan 8.300 nan 0.000 0.517 64 S N 0.117 115.898 115.700 0.135 0.000 2.579 64 S HA 0.397 4.868 4.470 0.000 0.000 0.275 64 S C 1.354 176.029 174.600 0.124 0.000 1.345 64 S CA 0.162 58.419 58.200 0.096 0.000 1.031 64 S CB -0.029 63.217 63.200 0.076 0.000 0.892 64 S HN 0.726 nan 8.310 nan 0.000 0.529 65 D N 0.490 120.938 120.400 0.081 0.000 2.378 65 D HA 0.279 4.919 4.640 0.000 0.000 0.222 65 D C 1.601 177.949 176.300 0.080 0.000 0.980 65 D CA 2.028 56.075 54.000 0.079 0.000 0.907 65 D CB -0.909 39.925 40.800 0.057 0.000 0.899 65 D HN 0.914 nan 8.370 nan 0.000 0.527 66 T N -1.587 113.016 114.554 0.081 0.000 2.990 66 T HA 0.189 4.539 4.350 0.000 0.000 0.249 66 T C 1.015 175.766 174.700 0.086 0.000 1.039 66 T CA 0.355 62.496 62.100 0.069 0.000 1.036 66 T CB 0.109 69.006 68.868 0.048 0.000 0.994 66 T HN 0.192 nan 8.240 nan 0.000 0.489 67 D N 1.914 122.395 120.400 0.135 0.000 2.434 67 D HA 0.116 4.756 4.640 0.000 0.000 0.252 67 D C -1.506 174.860 176.300 0.109 0.000 1.185 67 D CA -1.873 52.222 54.000 0.160 0.000 0.886 67 D CB 1.814 42.815 40.800 0.335 0.000 1.148 67 D HN 0.030 nan 8.370 nan 0.000 0.483 68 P HA -0.139 nan 4.420 nan 0.000 0.218 68 P C 1.368 178.615 177.300 -0.087 0.000 1.148 68 P CA 1.655 64.747 63.100 -0.012 0.000 0.822 68 P CB 0.175 31.861 31.700 -0.023 0.000 0.784 69 R N -0.780 119.597 120.500 -0.206 0.000 2.152 69 R HA -0.091 4.249 4.340 0.000 0.000 0.232 69 R C 1.469 177.350 176.300 -0.698 0.000 1.117 69 R CA 1.642 57.424 56.100 -0.530 0.000 0.981 69 R CB -2.071 27.732 30.300 -0.828 0.000 0.870 69 R HN 0.294 nan 8.270 nan 0.000 0.451 70 F N -0.740 119.241 119.950 0.052 0.000 2.735 70 F HA 0.306 4.833 4.527 0.000 0.000 0.308 70 F C 2.242 178.053 175.800 0.018 0.000 1.112 70 F CA -0.278 57.738 58.000 0.027 0.000 1.235 70 F CB 0.276 39.308 39.000 0.054 0.000 1.027 70 F HN 0.314 nan 8.300 nan 0.000 0.528 71 K N 0.973 121.442 120.400 0.116 0.000 2.020 71 K HA -0.052 4.268 4.320 0.000 0.000 0.212 71 K C 2.020 178.663 176.600 0.072 0.000 1.050 71 K CA 1.746 58.084 56.287 0.085 0.000 0.929 71 K CB -1.498 31.027 32.500 0.042 0.000 0.714 71 K HN 0.419 nan 8.250 nan 0.000 0.443 72 G N -0.487 108.343 108.800 0.051 0.000 3.707 72 G HA2 0.505 4.465 3.960 0.000 0.000 0.286 72 G HA3 0.505 4.465 3.960 0.000 0.000 0.286 72 G C 0.231 175.154 174.900 0.039 0.000 1.112 72 G CA 0.440 45.562 45.100 0.038 0.000 0.861 72 G HN 0.819 nan 8.290 nan 0.000 0.534 73 A N 1.072 123.930 122.820 0.064 0.000 2.327 73 A HA 0.579 4.899 4.320 0.000 0.000 0.283 73 A C 0.135 177.734 177.584 0.025 0.000 1.127 73 A CA -0.494 51.574 52.037 0.052 0.000 0.810 73 A CB 0.628 19.691 19.000 0.105 0.000 1.066 73 A HN 0.410 nan 8.150 nan 0.000 0.492 74 D N 0.971 121.375 120.400 0.005 0.000 2.388 74 D HA 0.317 4.957 4.640 0.000 0.000 0.254 74 D C 0.780 177.073 176.300 -0.013 0.000 1.111 74 D CA -0.015 53.985 54.000 0.000 0.000 0.993 74 D CB 0.751 41.546 40.800 -0.008 0.000 1.118 74 D HN 0.153 nan 8.370 nan 0.000 0.502 75 S N -0.498 115.208 115.700 0.009 0.000 2.442 75 S HA -0.102 4.368 4.470 0.000 0.000 0.236 75 S C 1.731 176.321 174.600 -0.015 0.000 1.007 75 S CA 0.601 58.821 58.200 0.033 0.000 0.965 75 S CB -0.264 62.977 63.200 0.069 0.000 0.773 75 S HN 0.424 nan 8.310 nan 0.000 0.504 76 R N 1.268 121.751 120.500 -0.029 0.000 2.073 76 R HA 0.058 4.399 4.340 0.000 0.000 0.229 76 R C 2.659 178.932 176.300 -0.045 0.000 1.120 76 R CA 1.152 57.232 56.100 -0.033 0.000 0.967 76 R CB -0.525 29.759 30.300 -0.026 0.000 0.862 76 R HN 0.398 nan 8.270 nan 0.000 0.436 77 A N 1.664 124.454 122.820 -0.049 0.000 1.908 77 A HA -0.156 4.164 4.320 0.000 0.000 0.218 77 A C 2.215 179.716 177.584 -0.138 0.000 1.181 77 A CA 1.275 53.278 52.037 -0.057 0.000 0.627 77 A CB -0.629 18.354 19.000 -0.027 0.000 0.818 77 A HN 0.168 nan 8.150 nan 0.000 0.445 78 L N -1.292 119.780 121.223 -0.252 0.000 2.046 78 L HA -0.176 4.164 4.340 0.000 0.000 0.208 78 L C 2.588 179.314 176.870 -0.240 0.000 1.077 78 L CA 1.232 55.739 54.840 -0.555 0.000 0.747 78 L CB -0.648 41.062 42.059 -0.581 0.000 0.896 78 L HN 0.447 nan 8.230 nan 0.000 0.432 79 L N 0.125 121.285 121.223 -0.104 0.000 2.046 79 L HA -0.194 4.146 4.340 0.000 0.000 0.208 79 L C 2.769 179.606 176.870 -0.056 0.000 1.077 79 L CA 1.704 56.507 54.840 -0.061 0.000 0.747 79 L CB -0.524 41.510 42.059 -0.041 0.000 0.896 79 L HN 0.089 nan 8.230 nan 0.000 0.432 80 R N -0.714 119.761 120.500 -0.041 0.000 2.091 80 R HA -0.211 4.129 4.340 0.000 0.000 0.238 80 R C 2.204 178.520 176.300 0.025 0.000 1.136 80 R CA 1.491 57.584 56.100 -0.011 0.000 0.959 80 R CB -0.373 29.926 30.300 -0.002 0.000 0.856 80 R HN 0.375 nan 8.270 nan 0.000 0.437 81 E N 0.750 120.980 120.200 0.049 0.000 2.072 81 E HA -0.173 4.177 4.350 0.000 0.000 0.191 81 E C 1.957 178.698 176.600 0.234 0.000 0.985 81 E CA 1.259 57.765 56.400 0.177 0.000 0.801 81 E CB -0.502 29.343 29.700 0.242 0.000 0.750 81 E HN 0.321 nan 8.360 nan 0.000 0.452 82 C N 0.402 119.816 119.300 0.191 0.000 2.393 82 C HA -0.126 4.335 4.460 0.000 0.000 0.276 82 C C 2.790 177.670 174.990 -0.184 0.000 1.215 82 C CA 1.943 60.877 59.018 -0.141 0.000 1.743 82 C CB -1.443 25.983 27.740 -0.523 0.000 2.044 82 C HN 0.548 nan 8.230 nan 0.000 0.464 83 A N -0.474 122.280 122.820 -0.111 0.000 1.940 83 A HA -0.151 4.169 4.320 0.000 0.000 0.219 83 A C 2.473 180.061 177.584 0.006 0.000 1.176 83 A CA 2.392 54.391 52.037 -0.064 0.000 0.631 83 A CB -1.313 17.662 19.000 -0.041 0.000 0.814 83 A HN 0.742 nan 8.150 nan 0.000 0.446 84 S N -0.610 115.117 115.700 0.045 0.000 2.368 84 S HA -0.186 4.284 4.470 0.000 0.000 0.225 84 S C 2.183 176.845 174.600 0.104 0.000 1.030 84 S CA 1.485 59.731 58.200 0.078 0.000 0.999 84 S CB -0.319 62.941 63.200 0.100 0.000 0.844 84 S HN 0.647 nan 8.310 nan 0.000 0.459 85 R N 0.095 120.677 120.500 0.137 0.000 2.075 85 R HA 0.006 4.346 4.340 0.000 0.000 0.232 85 R C 2.283 178.686 176.300 0.171 0.000 1.126 85 R CA 1.455 57.666 56.100 0.185 0.000 0.963 85 R CB -0.645 29.828 30.300 0.288 0.000 0.858 85 R HN 0.316 nan 8.270 nan 0.000 0.435 86 V N 1.280 121.262 119.914 0.114 0.000 2.343 86 V HA -0.247 3.874 4.120 0.000 0.000 0.247 86 V C 2.480 178.689 176.094 0.193 0.000 1.051 86 V CA 1.968 64.356 62.300 0.146 0.000 1.036 86 V CB -0.700 31.133 31.823 0.015 0.000 0.654 86 V HN 0.406 nan 8.190 nan 0.000 0.451 87 A N -0.911 121.977 122.820 0.114 0.000 1.908 87 A HA -0.249 4.072 4.320 0.000 0.000 0.218 87 A C 2.148 179.771 177.584 0.066 0.000 1.181 87 A CA 1.629 53.717 52.037 0.084 0.000 0.627 87 A CB -0.457 18.576 19.000 0.055 0.000 0.818 87 A HN 0.496 nan 8.150 nan 0.000 0.445 88 Q N -0.731 119.118 119.800 0.081 0.000 2.297 88 Q HA 0.079 4.420 4.340 0.000 0.000 0.204 88 Q C 2.098 178.128 176.000 0.050 0.000 0.962 88 Q CA 1.186 57.025 55.803 0.060 0.000 0.879 88 Q CB -0.641 28.144 28.738 0.077 0.000 0.947 88 Q HN 0.662 nan 8.270 nan 0.000 0.462 89 A N -0.633 122.249 122.820 0.103 0.000 2.206 89 A HA 0.291 4.611 4.320 0.000 0.000 0.211 89 A C 1.436 178.929 177.584 -0.152 0.000 1.158 89 A CA 1.193 53.291 52.037 0.101 0.000 0.761 89 A CB -0.106 19.094 19.000 0.332 0.000 0.801 89 A HN 0.398 nan 8.150 nan 0.000 0.473 90 G N -2.665 106.025 108.800 -0.183 0.000 2.168 90 G HA2 -0.161 3.799 3.960 0.000 0.000 0.197 90 G HA3 -0.161 3.799 3.960 0.000 0.000 0.197 90 G C -0.152 174.474 174.900 -0.457 0.000 0.997 90 G CA -0.128 44.754 45.100 -0.364 0.000 0.658 90 G HN 0.297 nan 8.290 nan 0.000 0.513 91 F N 1.434 121.376 119.950 -0.013 0.000 2.443 91 F HA 0.775 5.302 4.527 0.000 0.000 0.335 91 F C 0.613 176.397 175.800 -0.026 0.000 1.104 91 F CA -0.434 57.550 58.000 -0.026 0.000 1.013 91 F CB 2.019 41.011 39.000 -0.014 0.000 1.136 91 F HN 0.286 nan 8.300 nan 0.000 0.470 92 A N 4.183 127.093 122.820 0.150 0.000 2.305 92 A HA 0.749 5.069 4.320 0.000 0.000 0.322 92 A C -0.449 177.188 177.584 0.089 0.000 1.187 92 A CA -0.666 51.419 52.037 0.081 0.000 0.825 92 A CB 0.351 19.370 19.000 0.032 0.000 1.164 92 A HN 0.740 nan 8.150 nan 0.000 0.498 93 I N 2.665 123.271 120.570 0.060 0.000 2.441 93 I HA 0.232 4.402 4.170 0.000 0.000 0.287 93 I C 1.124 177.275 176.117 0.057 0.000 1.049 93 I CA -0.545 60.784 61.300 0.047 0.000 1.381 93 I CB 0.961 38.971 38.000 0.017 0.000 1.409 93 I HN 0.738 nan 8.210 nan 0.000 0.523 94 R N 3.948 124.495 120.500 0.079 0.000 2.142 94 R HA 0.216 4.556 4.340 0.000 0.000 0.204 94 R C 0.127 176.464 176.300 0.061 0.000 1.059 94 R CA 0.556 56.713 56.100 0.095 0.000 1.055 94 R CB -0.211 30.196 30.300 0.178 0.000 0.976 94 R HN 0.870 nan 8.270 nan 0.000 0.483 95 N N -1.022 117.705 118.700 0.045 0.000 3.127 95 N HA 0.098 4.838 4.740 0.000 0.000 0.239 95 N C -1.581 173.936 175.510 0.011 0.000 1.407 95 N CA -0.464 52.600 53.050 0.024 0.000 0.891 95 N CB 1.756 40.254 38.487 0.020 0.000 1.447 95 N HN -0.230 nan 8.380 nan 0.000 0.507 96 V N 0.575 120.491 119.914 0.004 0.000 2.709 96 V HA 0.473 4.593 4.120 0.000 0.000 0.308 96 V C -1.029 175.065 176.094 -0.001 0.000 1.062 96 V CA -0.464 61.835 62.300 -0.002 0.000 0.901 96 V CB 1.620 33.438 31.823 -0.009 0.000 1.003 96 V HN 0.893 nan 8.190 nan 0.000 0.425 97 D N 2.285 122.685 120.400 -0.001 0.000 2.490 97 D HA 0.857 5.497 4.640 0.000 0.000 0.232 97 D C -0.716 175.585 176.300 0.002 0.000 1.053 97 D CA -0.025 53.975 54.000 -0.000 0.000 0.914 97 D CB 2.540 43.340 40.800 -0.000 0.000 1.431 97 D HN 0.773 nan 8.370 nan 0.000 0.483 98 S N 0.054 115.755 115.700 0.002 0.000 2.588 98 S HA 0.754 5.224 4.470 0.000 0.000 0.269 98 S C -1.341 173.260 174.600 0.002 0.000 1.157 98 S CA -0.843 57.359 58.200 0.004 0.000 0.824 98 S CB 1.660 64.859 63.200 -0.001 0.000 1.126 98 S HN 0.315 nan 8.310 nan 0.000 0.464 99 T N 1.480 116.037 114.554 0.004 0.000 2.921 99 T HA 0.561 4.911 4.350 0.000 0.000 0.297 99 T C -0.803 173.894 174.700 -0.005 0.000 1.013 99 T CA -0.446 61.655 62.100 0.001 0.000 0.990 99 T CB 0.772 69.645 68.868 0.009 0.000 1.023 99 T HN 0.634 nan 8.240 nan 0.000 0.447 100 I N 3.432 123.995 120.570 -0.013 0.000 2.336 100 I HA 0.467 4.637 4.170 0.000 0.000 0.292 100 I C -0.329 175.777 176.117 -0.018 0.000 0.991 100 I CA -0.771 60.516 61.300 -0.022 0.000 1.227 100 I CB 1.253 39.235 38.000 -0.031 0.000 1.366 100 I HN 0.483 nan 8.210 nan 0.000 0.466 101 I N 6.341 126.902 120.570 -0.015 0.000 2.330 101 I HA 0.620 4.790 4.170 0.000 0.000 0.286 101 I C 0.022 176.128 176.117 -0.018 0.000 1.025 101 I CA -0.179 61.113 61.300 -0.014 0.000 1.197 101 I CB 1.095 39.091 38.000 -0.007 0.000 1.358 101 I HN 0.643 nan 8.210 nan 0.000 0.467 102 A N 4.615 127.418 122.820 -0.029 0.000 2.427 102 A HA 0.447 4.767 4.320 0.000 0.000 0.298 102 A C 0.138 177.699 177.584 -0.038 0.000 1.036 102 A CA -0.503 51.511 52.037 -0.038 0.000 0.701 102 A CB 1.919 20.876 19.000 -0.073 0.000 1.250 102 A HN 0.601 nan 8.150 nan 0.000 0.412 103 Q N 1.218 121.004 119.800 -0.023 0.000 2.172 103 Q HA 0.343 4.683 4.340 0.000 0.000 0.200 103 Q C 0.485 176.472 176.000 -0.021 0.000 0.964 103 Q CA 2.101 57.896 55.803 -0.013 0.000 0.855 103 Q CB 0.106 28.849 28.738 0.007 0.000 0.918 103 Q HN 1.414 nan 8.270 nan 0.000 0.444 104 A N -0.560 122.228 122.820 -0.054 0.000 2.612 104 A HA 0.644 4.964 4.320 0.000 0.000 0.293 104 A C -2.737 174.621 177.584 -0.378 0.000 1.075 104 A CA -1.209 50.760 52.037 -0.114 0.000 0.680 104 A CB 0.839 19.850 19.000 0.018 0.000 1.279 104 A HN 0.108 nan 8.150 nan 0.000 0.411 105 P HA 0.410 nan 4.420 nan 0.000 0.302 105 P C -0.785 176.437 177.300 -0.130 0.000 1.307 105 P CA -0.363 62.561 63.100 -0.293 0.000 0.754 105 P CB 0.448 31.941 31.700 -0.346 0.000 1.298 106 K N -0.034 120.344 120.400 -0.036 0.000 2.379 106 K HA 0.174 4.494 4.320 0.000 0.000 0.284 106 K C 0.815 177.446 176.600 0.052 0.000 1.044 106 K CA 0.350 56.636 56.287 -0.002 0.000 0.974 106 K CB -0.623 31.880 32.500 0.005 0.000 0.962 106 K HN 0.321 nan 8.250 nan 0.000 0.474 107 L N 2.525 123.771 121.223 0.038 0.000 2.556 107 L HA 0.134 4.474 4.340 0.000 0.000 0.226 107 L C 1.859 178.769 176.870 0.066 0.000 1.089 107 L CA 0.366 55.267 54.840 0.102 0.000 0.864 107 L CB -0.127 41.947 42.059 0.026 0.000 1.067 107 L HN 0.761 nan 8.230 nan 0.000 0.477 108 A N 1.530 124.347 122.820 -0.004 0.000 1.917 108 A HA -0.148 4.172 4.320 0.000 0.000 0.219 108 A C -0.138 177.388 177.584 -0.096 0.000 1.182 108 A CA 1.785 53.800 52.037 -0.038 0.000 0.633 108 A CB -1.743 17.233 19.000 -0.039 0.000 0.819 108 A HN 0.274 nan 8.150 nan 0.000 0.448 109 P HA -0.108 nan 4.420 nan 0.000 0.225 109 P C 0.657 177.698 177.300 -0.431 0.000 1.148 109 P CA 1.122 64.004 63.100 -0.363 0.000 0.779 109 P CB -0.143 31.234 31.700 -0.539 0.000 0.780 110 H N -2.106 116.949 119.070 -0.025 0.000 2.586 110 H HA 0.209 4.765 4.556 0.000 0.000 0.273 110 H C 1.794 177.107 175.328 -0.026 0.000 0.997 110 H CA -0.083 55.950 56.048 -0.026 0.000 1.177 110 H CB 0.233 29.976 29.762 -0.033 0.000 1.471 110 H HN 0.102 nan 8.280 nan 0.000 0.538 111 I N 1.104 121.698 120.570 0.039 0.000 2.226 111 I HA -0.218 3.952 4.170 0.000 0.000 0.245 111 I C 1.799 177.923 176.117 0.012 0.000 1.100 111 I CA 1.172 62.485 61.300 0.022 0.000 1.374 111 I CB -0.449 37.551 38.000 0.001 0.000 1.057 111 I HN 0.165 nan 8.210 nan 0.000 0.413 112 D N 1.020 121.421 120.400 0.002 0.000 2.144 112 D HA -0.099 4.541 4.640 0.000 0.000 0.200 112 D C 2.236 178.540 176.300 0.008 0.000 0.978 112 D CA 1.379 55.379 54.000 -0.000 0.000 0.833 112 D CB 0.209 41.004 40.800 -0.009 0.000 0.961 112 D HN 0.288 nan 8.370 nan 0.000 0.470 113 A N 1.009 123.841 122.820 0.021 0.000 1.902 113 A HA -0.184 4.136 4.320 0.000 0.000 0.217 113 A C 2.275 179.869 177.584 0.017 0.000 1.181 113 A CA 1.344 53.397 52.037 0.027 0.000 0.623 113 A CB -0.507 18.527 19.000 0.056 0.000 0.818 113 A HN 0.148 nan 8.150 nan 0.000 0.443 114 M N -1.284 118.328 119.600 0.019 0.000 2.099 114 M HA -0.133 4.347 4.480 0.000 0.000 0.262 114 M C 2.407 178.705 176.300 -0.003 0.000 1.067 114 M CA 1.566 56.867 55.300 0.003 0.000 1.124 114 M CB -0.379 32.222 32.600 0.001 0.000 1.353 114 M HN 0.332 nan 8.290 nan 0.000 0.410 115 R N 0.465 120.965 120.500 -0.000 0.000 2.083 115 R HA -0.127 4.214 4.340 0.000 0.000 0.237 115 R C 2.406 178.704 176.300 -0.003 0.000 1.137 115 R CA 1.662 57.761 56.100 -0.003 0.000 0.951 115 R CB -0.695 29.604 30.300 -0.002 0.000 0.851 115 R HN 0.399 nan 8.270 nan 0.000 0.434 116 A N 1.614 124.434 122.820 -0.001 0.000 1.908 116 A HA -0.205 4.115 4.320 0.000 0.000 0.218 116 A C 1.763 179.344 177.584 -0.004 0.000 1.181 116 A CA 1.655 53.691 52.037 -0.001 0.000 0.627 116 A CB -0.490 18.510 19.000 0.001 0.000 0.818 116 A HN 0.268 nan 8.150 nan 0.000 0.445 117 N N 0.122 118.818 118.700 -0.005 0.000 2.120 117 N HA -0.098 4.642 4.740 0.000 0.000 0.188 117 N C 1.637 177.140 175.510 -0.012 0.000 1.024 117 N CA 1.634 54.678 53.050 -0.010 0.000 0.852 117 N CB -0.464 38.014 38.487 -0.014 0.000 1.003 117 N HN 0.582 nan 8.380 nan 0.000 0.424 118 I N 0.922 121.485 120.570 -0.013 0.000 2.252 118 I HA -0.177 3.994 4.170 0.000 0.000 0.245 118 I C 2.297 178.407 176.117 -0.013 0.000 1.102 118 I CA 0.877 62.168 61.300 -0.016 0.000 1.385 118 I CB -0.278 37.713 38.000 -0.016 0.000 1.064 118 I HN 0.044 nan 8.210 nan 0.000 0.414 119 A N 0.827 123.642 122.820 -0.008 0.000 1.902 119 A HA -0.182 4.138 4.320 0.000 0.000 0.217 119 A C 2.551 180.133 177.584 -0.005 0.000 1.181 119 A CA 1.894 53.928 52.037 -0.005 0.000 0.623 119 A CB -0.883 18.116 19.000 -0.002 0.000 0.818 119 A HN 0.425 nan 8.150 nan 0.000 0.443 120 A N 0.147 122.964 122.820 -0.005 0.000 1.883 120 A HA -0.223 4.097 4.320 0.000 0.000 0.217 120 A C 1.776 179.357 177.584 -0.006 0.000 1.186 120 A CA 2.003 54.038 52.037 -0.004 0.000 0.624 120 A CB -0.655 18.342 19.000 -0.004 0.000 0.822 120 A HN 0.462 nan 8.150 nan 0.000 0.444 121 D N -0.164 120.230 120.400 -0.010 0.000 2.178 121 D HA -0.048 4.592 4.640 0.000 0.000 0.202 121 D C 1.622 177.913 176.300 -0.015 0.000 0.974 121 D CA 0.883 54.875 54.000 -0.013 0.000 0.841 121 D CB -0.208 40.580 40.800 -0.020 0.000 0.953 121 D HN 0.474 nan 8.370 nan 0.000 0.478 122 L N 0.118 121.332 121.223 -0.015 0.000 2.592 122 L HA 0.058 4.398 4.340 0.000 0.000 0.227 122 L C 0.174 177.041 176.870 -0.005 0.000 1.127 122 L CA -0.134 54.697 54.840 -0.015 0.000 0.884 122 L CB -0.133 41.913 42.059 -0.020 0.000 1.065 122 L HN -0.101 nan 8.230 nan 0.000 0.457 123 D N 1.356 121.755 120.400 -0.002 0.000 2.689 123 D HA -0.213 4.427 4.640 0.000 0.000 0.237 123 D C -0.533 175.770 176.300 0.005 0.000 1.148 123 D CA 0.742 54.744 54.000 0.003 0.000 0.656 123 D CB -0.913 39.890 40.800 0.006 0.000 1.050 123 D HN 0.189 nan 8.370 nan 0.000 0.426 124 L N 0.065 121.290 121.223 0.003 0.000 2.342 124 L HA 0.601 4.942 4.340 0.000 0.000 0.271 124 L C -1.703 175.171 176.870 0.006 0.000 1.008 124 L CA -2.133 52.711 54.840 0.006 0.000 0.818 124 L CB 1.685 43.747 42.059 0.005 0.000 1.296 124 L HN -0.094 nan 8.230 nan 0.000 0.427 125 P HA -0.047 nan 4.420 nan 0.000 0.266 125 P C 0.486 177.789 177.300 0.005 0.000 1.193 125 P CA -0.294 62.810 63.100 0.007 0.000 0.770 125 P CB 0.651 32.357 31.700 0.009 0.000 0.836 126 L N 2.840 124.065 121.223 0.003 0.000 2.127 126 L HA -0.171 4.169 4.340 0.000 0.000 0.211 126 L C 1.440 178.311 176.870 0.002 0.000 1.089 126 L CA 1.998 56.839 54.840 0.002 0.000 0.757 126 L CB -1.056 41.003 42.059 0.000 0.000 0.899 126 L HN 0.411 nan 8.230 nan 0.000 0.434 127 D N -1.575 118.827 120.400 0.003 0.000 2.352 127 D HA -0.135 4.505 4.640 0.000 0.000 0.232 127 D C 1.512 177.815 176.300 0.005 0.000 1.055 127 D CA 0.480 54.482 54.000 0.003 0.000 0.891 127 D CB -0.289 40.513 40.800 0.003 0.000 0.897 127 D HN 0.357 nan 8.370 nan 0.000 0.529 128 R N -0.406 120.098 120.500 0.007 0.000 2.472 128 R HA 0.292 4.632 4.340 0.000 0.000 0.279 128 R C -0.545 175.758 176.300 0.005 0.000 0.953 128 R CA -0.156 55.949 56.100 0.009 0.000 1.088 128 R CB 1.449 31.758 30.300 0.015 0.000 1.197 128 R HN 0.008 nan 8.270 nan 0.000 0.536 129 V N 1.010 120.925 119.914 0.002 0.000 2.531 129 V HA 0.322 4.442 4.120 0.000 0.000 0.301 129 V C -0.940 175.152 176.094 -0.002 0.000 1.034 129 V CA -1.033 61.266 62.300 -0.001 0.000 0.865 129 V CB 1.910 33.731 31.823 -0.003 0.000 0.995 129 V HN 0.122 nan 8.190 nan 0.000 0.424 130 N N 2.757 121.455 118.700 -0.003 0.000 2.235 130 N HA 0.782 5.522 4.740 0.000 0.000 0.293 130 N C -1.653 173.854 175.510 -0.004 0.000 1.083 130 N CA -0.350 52.698 53.050 -0.004 0.000 0.801 130 N CB 2.379 40.864 38.487 -0.003 0.000 1.559 130 N HN 0.380 nan 8.380 nan 0.000 0.472 131 V N 2.439 122.351 119.914 -0.005 0.000 2.577 131 V HA 0.521 4.641 4.120 0.000 0.000 0.303 131 V C -0.608 175.483 176.094 -0.005 0.000 1.042 131 V CA -0.759 61.538 62.300 -0.005 0.000 0.872 131 V CB 1.701 33.520 31.823 -0.006 0.000 0.998 131 V HN 0.613 nan 8.190 nan 0.000 0.423 132 K N 2.635 123.032 120.400 -0.006 0.000 2.340 132 K HA 0.942 5.262 4.320 0.000 0.000 0.244 132 K C -0.717 175.878 176.600 -0.008 0.000 0.973 132 K CA -0.768 55.515 56.287 -0.006 0.000 0.828 132 K CB 2.807 35.304 32.500 -0.005 0.000 1.226 132 K HN 0.787 nan 8.250 nan 0.000 0.437 133 A N 1.878 124.692 122.820 -0.009 0.000 2.414 133 A HA 0.672 4.992 4.320 0.000 0.000 0.306 133 A C -1.214 176.362 177.584 -0.013 0.000 1.054 133 A CA -0.780 51.250 52.037 -0.013 0.000 0.724 133 A CB 1.182 20.174 19.000 -0.013 0.000 1.267 133 A HN 0.469 nan 8.150 nan 0.000 0.418 134 K N 0.991 121.382 120.400 -0.015 0.000 2.469 134 K HA 0.580 4.900 4.320 0.000 0.000 0.254 134 K C -0.138 176.451 176.600 -0.019 0.000 0.939 134 K CA -0.360 55.918 56.287 -0.014 0.000 0.812 134 K CB 2.043 34.537 32.500 -0.011 0.000 1.301 134 K HN 0.958 nan 8.250 nan 0.000 0.433 135 T N -1.661 112.882 114.554 -0.018 0.000 2.824 135 T HA 0.234 4.584 4.350 0.000 0.000 0.277 135 T C 0.637 175.322 174.700 -0.025 0.000 0.975 135 T CA -0.300 61.788 62.100 -0.021 0.000 0.966 135 T CB 0.729 69.587 68.868 -0.017 0.000 1.054 135 T HN 0.411 nan 8.240 nan 0.000 0.533 136 N N 0.264 118.944 118.700 -0.032 0.000 2.279 136 N HA 0.111 4.851 4.740 0.000 0.000 0.226 136 N C -0.298 175.189 175.510 -0.038 0.000 1.126 136 N CA -0.113 52.910 53.050 -0.045 0.000 0.846 136 N CB -0.395 38.046 38.487 -0.076 0.000 1.050 136 N HN 0.640 nan 8.380 nan 0.000 0.502 137 E N 0.727 120.912 120.200 -0.025 0.000 2.440 137 E HA -0.295 4.056 4.350 0.000 0.000 0.246 137 E C -0.429 176.159 176.600 -0.019 0.000 1.165 137 E CA 0.612 57.001 56.400 -0.019 0.000 0.726 137 E CB -1.318 28.371 29.700 -0.018 0.000 1.271 137 E HN 0.562 nan 8.360 nan 0.000 0.397 138 K N -2.041 118.348 120.400 -0.019 0.000 3.341 138 K HA -0.219 4.101 4.320 0.000 0.000 0.305 138 K C 0.277 176.863 176.600 -0.022 0.000 1.270 138 K CA 1.109 57.388 56.287 -0.014 0.000 0.897 138 K CB -1.336 31.162 32.500 -0.004 0.000 1.264 138 K HN 0.256 nan 8.250 nan 0.000 0.468 139 L N 0.947 122.145 121.223 -0.041 0.000 2.289 139 L HA 0.491 4.831 4.340 0.000 0.000 0.285 139 L C 1.226 178.039 176.870 -0.095 0.000 1.049 139 L CA 0.564 55.372 54.840 -0.053 0.000 0.804 139 L CB 1.482 43.509 42.059 -0.055 0.000 1.195 139 L HN 0.382 nan 8.230 nan 0.000 0.428 140 G N 1.897 110.649 108.800 -0.079 0.000 2.796 140 G HA2 -0.359 3.602 3.960 0.000 0.000 0.226 140 G HA3 -0.359 3.602 3.960 0.000 0.000 0.226 140 G C 0.092 174.928 174.900 -0.107 0.000 1.381 140 G CA 0.421 45.443 45.100 -0.130 0.000 0.867 140 G HN 0.841 nan 8.290 nan 0.000 0.552 141 Y N -1.268 119.048 120.300 0.027 0.000 2.256 141 Y HA 0.134 4.684 4.550 0.001 0.000 0.288 141 Y C 2.736 178.654 175.900 0.031 0.000 1.155 141 Y CA 1.734 59.852 58.100 0.029 0.000 1.203 141 Y CB -0.678 37.801 38.460 0.032 0.000 0.980 141 Y HN 0.408 nan 8.280 nan 0.000 0.530 142 L N 0.700 121.750 121.223 -0.288 0.000 2.017 142 L HA -0.099 4.241 4.340 0.000 0.000 0.208 142 L C 2.806 179.652 176.870 -0.041 0.000 1.073 142 L CA 1.442 56.223 54.840 -0.099 0.000 0.745 142 L CB -1.152 40.787 42.059 -0.200 0.000 0.894 142 L HN 0.507 nan 8.230 nan 0.000 0.432 143 G N -0.474 108.281 108.800 -0.076 0.000 2.471 143 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 143 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 143 G C 1.647 176.550 174.900 0.005 0.000 1.125 143 G CA 0.130 45.210 45.100 -0.034 0.000 0.775 143 G HN 0.306 nan 8.290 nan 0.000 0.548 144 R N -0.212 120.304 120.500 0.026 0.000 2.317 144 R HA 0.232 4.572 4.340 0.000 0.000 0.208 144 R C 1.545 177.888 176.300 0.072 0.000 0.914 144 R CA 0.389 56.519 56.100 0.051 0.000 1.060 144 R CB 0.258 30.595 30.300 0.061 0.000 1.015 144 R HN 0.304 nan 8.270 nan 0.000 0.498 145 G N 1.785 110.632 108.800 0.078 0.000 2.176 145 G HA2 -0.299 3.662 3.960 0.000 0.000 0.252 145 G HA3 -0.299 3.662 3.960 0.000 0.000 0.252 145 G C 0.354 175.328 174.900 0.122 0.000 1.024 145 G CA 0.365 45.526 45.100 0.101 0.000 0.755 145 G HN 0.459 nan 8.290 nan 0.000 0.507 146 E N -0.590 119.697 120.200 0.144 0.000 2.474 146 E HA 0.405 4.755 4.350 0.000 0.000 0.194 146 E C 1.373 178.062 176.600 0.148 0.000 1.041 146 E CA 0.502 56.988 56.400 0.143 0.000 0.874 146 E CB 0.521 30.315 29.700 0.157 0.000 0.914 146 E HN 0.810 nan 8.360 nan 0.000 0.498 147 G N 0.391 109.304 108.800 0.189 0.000 2.576 147 G HA2 0.553 4.513 3.960 0.000 0.000 0.290 147 G HA3 0.553 4.513 3.960 0.000 0.000 0.290 147 G C -1.634 173.359 174.900 0.154 0.000 1.442 147 G CA -0.826 44.379 45.100 0.175 0.000 0.792 147 G HN -0.012 nan 8.290 nan 0.000 0.491 148 I N 0.255 120.894 120.570 0.115 0.000 2.582 148 I HA 0.446 4.616 4.170 0.000 0.000 0.292 148 I C -0.436 175.709 176.117 0.046 0.000 1.066 148 I CA -0.678 60.659 61.300 0.062 0.000 1.053 148 I CB 2.583 40.591 38.000 0.014 0.000 1.241 148 I HN 0.643 nan 8.210 nan 0.000 0.421 149 E N 4.582 124.792 120.200 0.016 0.000 2.207 149 E HA 0.809 5.160 4.350 0.000 0.000 0.270 149 E C -1.476 175.081 176.600 -0.071 0.000 0.927 149 E CA -0.703 55.664 56.400 -0.054 0.000 0.799 149 E CB 2.140 31.844 29.700 0.007 0.000 1.172 149 E HN 0.702 nan 8.360 nan 0.000 0.404 150 A N 3.537 126.276 122.820 -0.134 0.000 2.386 150 A HA 0.489 4.809 4.320 0.000 0.000 0.311 150 A C -1.149 176.403 177.584 -0.054 0.000 1.068 150 A CA -0.659 51.334 52.037 -0.073 0.000 0.743 150 A CB 1.626 20.592 19.000 -0.057 0.000 1.258 150 A HN 0.674 nan 8.150 nan 0.000 0.429 151 Q N -0.032 119.775 119.800 0.013 0.000 2.365 151 Q HA 0.730 5.070 4.340 0.000 0.000 0.269 151 Q C -0.677 175.348 176.000 0.042 0.000 1.061 151 Q CA -0.730 55.112 55.803 0.064 0.000 0.816 151 Q CB 2.576 31.363 28.738 0.083 0.000 1.325 151 Q HN 1.037 nan 8.270 nan 0.000 0.446 152 A N 0.919 123.770 122.820 0.052 0.000 2.515 152 A HA 0.913 5.233 4.320 0.000 0.000 0.298 152 A C -1.655 175.947 177.584 0.030 0.000 1.059 152 A CA -0.516 51.540 52.037 0.031 0.000 0.698 152 A CB 1.782 20.796 19.000 0.023 0.000 1.289 152 A HN 0.685 nan 8.150 nan 0.000 0.404 153 A N 0.369 123.199 122.820 0.016 0.000 2.371 153 A HA 0.923 5.244 4.320 0.000 0.000 0.311 153 A C -0.280 177.305 177.584 0.001 0.000 1.068 153 A CA 0.049 52.093 52.037 0.010 0.000 0.744 153 A CB 1.367 20.372 19.000 0.009 0.000 1.239 153 A HN 2.473 nan 8.150 nan 0.000 0.435 154 A N 1.336 124.154 122.820 -0.004 0.000 2.414 154 A HA 0.736 5.056 4.320 0.000 0.000 0.306 154 A C -1.427 176.157 177.584 -0.001 0.000 1.054 154 A CA -0.431 51.600 52.037 -0.010 0.000 0.724 154 A CB 1.306 20.288 19.000 -0.031 0.000 1.267 154 A HN 1.640 nan 8.150 nan 0.000 0.418 155 L N 3.180 124.415 121.223 0.020 0.000 2.341 155 L HA 0.815 5.155 4.340 0.000 0.000 0.278 155 L C -0.310 176.613 176.870 0.088 0.000 1.005 155 L CA -0.360 54.517 54.840 0.062 0.000 0.818 155 L CB 1.820 43.927 42.059 0.079 0.000 1.259 155 L HN 1.024 nan 8.230 nan 0.000 0.418 156 V N 2.920 122.893 119.914 0.099 0.000 3.155 156 V HA 0.882 5.003 4.120 0.000 0.000 0.313 156 V C -1.383 174.803 176.094 0.153 0.000 1.162 156 V CA -0.821 61.538 62.300 0.098 0.000 1.048 156 V CB 1.898 33.713 31.823 -0.014 0.000 1.092 156 V HN 0.676 nan 8.190 nan 0.000 0.447 157 V N 0.918 120.902 119.914 0.118 0.000 2.733 157 V HA 0.846 4.966 4.120 0.000 0.000 0.306 157 V C 0.308 176.446 176.094 0.073 0.000 1.084 157 V CA 0.165 62.415 62.300 -0.082 0.000 0.905 157 V CB 1.839 33.314 31.823 -0.580 0.000 1.010 157 V HN 1.655 nan 8.190 nan 0.000 0.424 158 R N 4.197 124.721 120.500 0.041 0.000 2.370 158 R HA 0.620 4.960 4.340 0.000 0.000 0.309 158 R C -0.041 176.132 176.300 -0.213 0.000 1.059 158 R CA 0.114 56.064 56.100 -0.250 0.000 0.981 158 R CB 0.006 30.106 30.300 -0.334 0.000 0.972 158 R HN 0.900 nan 8.270 nan 0.000 0.437 159 E N 0.000 120.076 120.200 -0.207 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.314 56.400 -0.143 0.000 0.976 159 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440