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 2xzm_1_I DATA FIRST_RESID 3 DATA SEQUENCE QQKPQLVQTF GRKKNAVAVA SVRPGKGLLK VNGSPIDMIN PQILQAKIYE DATA SEQUENCE PILLLGQQKF ANLDIRIRVR GSGYTSQVYA IRQALSKGIV AYHAKYVDEN DATA SEQUENCE SKREIKEQLM QYDRSLLVAD PRRMEPKKCG GRGARSKMQK AYR 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.003 176.000 0.006 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 4 Q N 0.577 120.382 119.800 0.007 0.000 2.878 4 Q HA 0.573 4.913 4.340 -0.000 0.000 0.341 4 Q C -1.621 174.387 176.000 0.013 0.000 0.824 4 Q CA -1.033 54.777 55.803 0.011 0.000 0.811 4 Q CB 1.876 30.621 28.738 0.012 0.000 1.364 4 Q HN 0.534 nan 8.270 nan 0.000 0.514 5 K N -1.010 119.402 120.400 0.020 0.000 2.895 5 K HA 0.120 4.440 4.320 -0.000 0.000 0.161 5 K C -2.677 173.949 176.600 0.044 0.000 1.587 5 K CA -0.700 55.603 56.287 0.026 0.000 0.644 5 K CB -0.855 31.654 32.500 0.015 0.000 1.239 5 K HN 0.477 nan 8.250 nan 0.000 0.381 6 P HA -0.153 nan 4.420 nan 0.000 0.269 6 P C -0.662 176.697 177.300 0.099 0.000 1.205 6 P CA 0.200 63.335 63.100 0.057 0.000 0.780 6 P CB 0.712 32.436 31.700 0.041 0.000 0.858 7 Q N 1.074 120.941 119.800 0.113 0.000 2.844 7 Q HA 0.369 4.709 4.340 -0.000 0.000 0.235 7 Q C -0.973 175.029 176.000 0.003 0.000 1.336 7 Q CA -0.481 55.441 55.803 0.200 0.000 1.026 7 Q CB -0.415 28.450 28.738 0.212 0.000 1.513 7 Q HN 0.364 nan 8.270 nan 0.000 0.577 8 L N 2.172 123.369 121.223 -0.043 0.000 2.350 8 L HA 0.691 5.031 4.340 -0.000 0.000 0.260 8 L C -1.604 175.145 176.870 -0.201 0.000 1.015 8 L CA -0.879 53.884 54.840 -0.128 0.000 0.821 8 L CB 2.453 44.498 42.059 -0.022 0.000 1.370 8 L HN 0.148 nan 8.230 nan 0.000 0.416 9 V N 2.812 122.625 119.914 -0.168 0.000 2.680 9 V HA 0.597 4.717 4.120 -0.000 0.000 0.309 9 V C -0.961 175.120 176.094 -0.022 0.000 1.052 9 V CA -0.624 61.606 62.300 -0.117 0.000 0.908 9 V CB 1.881 33.620 31.823 -0.139 0.000 1.001 9 V HN 0.710 nan 8.190 nan 0.000 0.431 10 Q N 2.299 122.105 119.800 0.009 0.000 2.401 10 Q HA 0.476 4.816 4.340 -0.000 0.000 0.260 10 Q C -0.639 175.394 176.000 0.056 0.000 1.034 10 Q CA -0.145 55.682 55.803 0.041 0.000 0.737 10 Q CB 2.043 30.815 28.738 0.058 0.000 1.227 10 Q HN 0.738 nan 8.270 nan 0.000 0.488 11 T N 2.977 117.556 114.554 0.042 0.000 2.885 11 T HA 0.738 5.088 4.350 -0.000 0.000 0.285 11 T C -0.910 173.828 174.700 0.063 0.000 1.019 11 T CA -0.427 61.669 62.100 -0.007 0.000 1.010 11 T CB 0.506 69.343 68.868 -0.052 0.000 1.022 11 T HN 0.382 nan 8.240 nan 0.000 0.466 12 F N 0.363 120.324 119.950 0.018 0.000 2.563 12 F HA 0.915 5.442 4.527 -0.000 0.000 0.316 12 F C -0.124 175.690 175.800 0.022 0.000 1.076 12 F CA -1.311 56.699 58.000 0.017 0.000 0.921 12 F CB 1.187 40.196 39.000 0.015 0.000 1.209 12 F HN 0.637 nan 8.300 nan 0.000 0.462 13 G N 2.067 111.051 108.800 0.307 0.000 2.524 13 G HA2 0.690 4.650 3.960 -0.000 0.000 0.310 13 G HA3 0.690 4.650 3.960 -0.000 0.000 0.310 13 G C -2.065 172.994 174.900 0.265 0.000 1.279 13 G CA -1.219 44.010 45.100 0.214 0.000 0.974 13 G HN 0.936 nan 8.290 nan 0.000 0.484 14 R N 0.565 121.198 120.500 0.220 0.000 2.668 14 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 14 R C -1.763 174.605 176.300 0.113 0.000 1.019 14 R CA -0.826 55.365 56.100 0.153 0.000 0.894 14 R CB 2.187 32.572 30.300 0.142 0.000 1.228 14 R HN 0.443 nan 8.270 nan 0.000 0.460 15 K N 3.316 123.765 120.400 0.081 0.000 2.616 15 K HA 0.085 4.405 4.320 -0.000 0.000 0.255 15 K C -1.352 175.266 176.600 0.029 0.000 0.995 15 K CA -0.435 55.883 56.287 0.051 0.000 0.860 15 K CB 1.193 33.739 32.500 0.077 0.000 1.264 15 K HN 0.744 nan 8.250 nan 0.000 0.451 16 K N 4.542 124.947 120.400 0.008 0.000 4.116 16 K HA -0.304 4.016 4.320 -0.000 0.000 0.277 16 K C -0.202 176.401 176.600 0.005 0.000 0.835 16 K CA 1.497 57.785 56.287 0.001 0.000 0.740 16 K CB -1.166 31.329 32.500 -0.008 0.000 1.714 16 K HN 0.898 nan 8.250 nan 0.000 0.433 17 N N -2.429 116.273 118.700 0.004 0.000 2.921 17 N HA -0.195 4.545 4.740 -0.000 0.000 0.205 17 N C 0.151 175.664 175.510 0.005 0.000 0.945 17 N CA 1.750 54.799 53.050 -0.002 0.000 1.048 17 N CB -1.372 37.109 38.487 -0.009 0.000 0.981 17 N HN 0.908 nan 8.380 nan 0.000 0.590 18 A N 1.476 124.309 122.820 0.023 0.000 2.491 18 A HA 0.465 4.785 4.320 -0.000 0.000 0.261 18 A C 0.417 178.027 177.584 0.044 0.000 1.101 18 A CA 0.244 52.302 52.037 0.035 0.000 0.772 18 A CB 0.558 19.597 19.000 0.065 0.000 1.043 18 A HN 0.064 nan 8.150 nan 0.000 0.501 19 V N 2.616 122.549 119.914 0.032 0.000 2.409 19 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 19 V C 0.372 176.499 176.094 0.056 0.000 1.020 19 V CA -0.121 62.202 62.300 0.039 0.000 0.848 19 V CB 1.514 33.335 31.823 -0.003 0.000 0.990 19 V HN 1.120 nan 8.190 nan 0.000 0.430 20 A N 5.347 128.226 122.820 0.099 0.000 2.273 20 A HA 0.704 5.024 4.320 -0.000 0.000 0.320 20 A C -0.476 177.173 177.584 0.109 0.000 1.358 20 A CA -0.438 51.652 52.037 0.089 0.000 0.910 20 A CB 0.769 19.820 19.000 0.085 0.000 1.159 20 A HN 0.666 nan 8.150 nan 0.000 0.526 21 V N 2.559 122.517 119.914 0.072 0.000 2.372 21 V HA 0.475 4.595 4.120 -0.000 0.000 0.261 21 V C 0.683 176.809 176.094 0.053 0.000 1.055 21 V CA 0.174 62.518 62.300 0.073 0.000 0.930 21 V CB 0.515 32.364 31.823 0.044 0.000 1.031 21 V HN 0.961 nan 8.190 nan 0.000 0.479 22 A N 4.519 127.375 122.820 0.060 0.000 2.291 22 A HA 0.731 5.051 4.320 -0.000 0.000 0.311 22 A C 0.252 177.851 177.584 0.026 0.000 1.224 22 A CA -0.477 51.578 52.037 0.031 0.000 0.821 22 A CB 0.939 19.951 19.000 0.020 0.000 1.172 22 A HN 0.880 nan 8.150 nan 0.000 0.494 23 S N 1.537 117.246 115.700 0.015 0.000 2.437 23 S HA 0.657 5.127 4.470 -0.000 0.000 0.305 23 S C -0.481 174.121 174.600 0.003 0.000 1.109 23 S CA -0.603 57.604 58.200 0.011 0.000 1.099 23 S CB 1.221 64.428 63.200 0.011 0.000 1.004 23 S HN 0.757 nan 8.310 nan 0.000 0.475 24 V N 3.696 123.615 119.914 0.008 0.000 2.378 24 V HA 0.606 4.726 4.120 -0.000 0.000 0.288 24 V C 0.136 176.252 176.094 0.037 0.000 1.016 24 V CA -0.655 61.654 62.300 0.015 0.000 0.840 24 V CB 0.776 32.639 31.823 0.067 0.000 0.994 24 V HN 0.946 nan 8.190 nan 0.000 0.431 25 R N 5.154 125.656 120.500 0.003 0.000 2.807 25 R HA 0.616 4.956 4.340 -0.000 0.000 0.276 25 R C -2.831 173.455 176.300 -0.024 0.000 0.979 25 R CA -2.124 53.993 56.100 0.029 0.000 0.928 25 R CB 3.103 33.410 30.300 0.012 0.000 1.191 25 R HN 0.450 nan 8.270 nan 0.000 0.471 26 P HA 0.205 nan 4.420 nan 0.000 0.276 26 P C -0.725 176.546 177.300 -0.048 0.000 1.230 26 P CA 0.160 63.223 63.100 -0.061 0.000 0.776 26 P CB 1.804 33.531 31.700 0.045 0.000 0.888 27 G N 3.153 111.905 108.800 -0.080 0.000 2.947 27 G HA2 0.164 4.124 3.960 -0.000 0.000 0.115 27 G HA3 0.164 4.124 3.960 -0.000 0.000 0.115 27 G C -0.447 174.410 174.900 -0.072 0.000 1.214 27 G CA -0.490 44.576 45.100 -0.056 0.000 1.324 27 G HN 0.497 nan 8.290 nan 0.000 0.645 28 K N 0.064 120.428 120.400 -0.060 0.000 2.592 28 K HA 0.475 4.795 4.320 -0.000 0.000 0.203 28 K C 0.654 177.214 176.600 -0.067 0.000 1.070 28 K CA 0.525 56.768 56.287 -0.073 0.000 1.062 28 K CB 1.062 33.535 32.500 -0.044 0.000 0.814 28 K HN 2.054 nan 8.250 nan 0.000 0.502 29 G N 2.111 110.885 108.800 -0.043 0.000 2.520 29 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.264 29 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.264 29 G C -0.530 174.473 174.900 0.171 0.000 1.140 29 G CA -0.372 44.783 45.100 0.091 0.000 1.012 29 G HN 0.251 nan 8.290 nan 0.000 0.511 30 L N 0.023 121.297 121.223 0.086 0.000 2.322 30 L HA 0.722 5.062 4.340 -0.000 0.000 0.279 30 L C 0.684 177.574 176.870 0.034 0.000 1.036 30 L CA -0.926 53.947 54.840 0.057 0.000 0.807 30 L CB 1.712 43.785 42.059 0.023 0.000 1.226 30 L HN 0.188 nan 8.230 nan 0.000 0.433 31 L N 4.049 125.277 121.223 0.007 0.000 2.442 31 L HA 0.399 4.739 4.340 -0.000 0.000 0.261 31 L C -0.448 176.399 176.870 -0.039 0.000 1.000 31 L CA -0.359 54.458 54.840 -0.039 0.000 0.882 31 L CB 1.680 43.678 42.059 -0.100 0.000 1.207 31 L HN 0.570 nan 8.230 nan 0.000 0.443 32 K N 3.273 123.654 120.400 -0.031 0.000 2.185 32 K HA 0.667 4.987 4.320 -0.000 0.000 0.269 32 K C -1.368 175.214 176.600 -0.029 0.000 0.987 32 K CA -0.473 55.800 56.287 -0.022 0.000 0.865 32 K CB 1.857 34.350 32.500 -0.011 0.000 1.090 32 K HN 0.291 nan 8.250 nan 0.000 0.450 33 V N 5.522 125.421 119.914 -0.026 0.000 2.419 33 V HA 0.180 4.300 4.120 -0.000 0.000 0.287 33 V C 0.281 176.369 176.094 -0.010 0.000 1.017 33 V CA -0.871 61.415 62.300 -0.024 0.000 0.844 33 V CB 0.891 32.692 31.823 -0.037 0.000 1.011 33 V HN 1.109 nan 8.190 nan 0.000 0.429 34 N N 3.430 122.127 118.700 -0.005 0.000 2.778 34 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 34 N C 0.778 176.289 175.510 0.001 0.000 1.069 34 N CA 1.974 55.024 53.050 -0.000 0.000 0.831 34 N CB -0.685 37.803 38.487 0.002 0.000 1.142 34 N HN 1.885 nan 8.380 nan 0.000 0.573 35 G N -1.677 107.122 108.800 -0.001 0.000 2.392 35 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 35 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 35 G C -0.349 174.552 174.900 0.002 0.000 1.097 35 G CA 0.485 45.586 45.100 0.001 0.000 0.840 35 G HN 0.765 nan 8.290 nan 0.000 0.492 36 S N -0.416 115.284 115.700 -0.001 0.000 2.636 36 S HA 0.746 5.216 4.470 -0.000 0.000 0.266 36 S C -3.062 171.535 174.600 -0.004 0.000 1.147 36 S CA -0.565 57.636 58.200 0.002 0.000 0.815 36 S CB 2.838 66.042 63.200 0.006 0.000 1.119 36 S HN 0.348 nan 8.310 nan 0.000 0.470 37 P HA 0.463 nan 4.420 nan 0.000 0.290 37 P C 0.622 177.921 177.300 -0.002 0.000 1.276 37 P CA -0.470 62.630 63.100 -0.001 0.000 0.808 37 P CB 0.434 32.142 31.700 0.014 0.000 0.966 38 I N 1.245 121.797 120.570 -0.031 0.000 2.229 38 I HA -0.318 3.852 4.170 -0.000 0.000 0.250 38 I C 2.053 178.202 176.117 0.053 0.000 1.096 38 I CA 1.798 63.070 61.300 -0.046 0.000 1.358 38 I CB -0.713 37.161 38.000 -0.210 0.000 1.047 38 I HN 0.491 nan 8.210 nan 0.000 0.422 39 D N 1.091 121.547 120.400 0.094 0.000 2.362 39 D HA -0.212 4.428 4.640 -0.000 0.000 0.215 39 D C 1.726 178.057 176.300 0.051 0.000 0.978 39 D CA 1.234 55.289 54.000 0.092 0.000 0.921 39 D CB 0.067 40.905 40.800 0.063 0.000 0.895 39 D HN 0.418 nan 8.370 nan 0.000 0.494 40 M N 0.062 119.685 119.600 0.038 0.000 2.405 40 M HA 0.240 4.720 4.480 -0.000 0.000 0.292 40 M C 0.446 176.765 176.300 0.031 0.000 1.111 40 M CA -0.367 54.950 55.300 0.029 0.000 0.979 40 M CB 0.959 33.573 32.600 0.023 0.000 1.426 40 M HN -0.160 nan 8.290 nan 0.000 0.509 41 I N 0.924 121.514 120.570 0.034 0.000 3.045 41 I HA -0.153 4.017 4.170 -0.000 0.000 0.288 41 I C 1.755 177.898 176.117 0.044 0.000 1.238 41 I CA 0.044 61.369 61.300 0.041 0.000 1.396 41 I CB 0.177 38.197 38.000 0.034 0.000 1.355 41 I HN 0.322 nan 8.210 nan 0.000 0.601 42 N N 3.784 122.527 118.700 0.071 0.000 2.039 42 N HA -0.052 4.688 4.740 -0.000 0.000 0.193 42 N C -1.555 173.931 175.510 -0.040 0.000 1.044 42 N CA 1.223 54.294 53.050 0.036 0.000 0.847 42 N CB -1.021 37.540 38.487 0.122 0.000 1.030 42 N HN 0.407 nan 8.380 nan 0.000 0.422 43 P HA 0.151 nan 4.420 nan 0.000 0.256 43 P C 0.121 177.409 177.300 -0.019 0.000 1.689 43 P CA -0.129 62.939 63.100 -0.054 0.000 1.124 43 P CB 0.302 31.980 31.700 -0.036 0.000 1.766 44 Q N 1.949 121.737 119.800 -0.021 0.000 2.366 44 Q HA -0.242 4.098 4.340 -0.000 0.000 0.214 44 Q C 1.160 177.157 176.000 -0.005 0.000 0.994 44 Q CA 1.664 57.462 55.803 -0.008 0.000 0.909 44 Q CB -0.856 27.871 28.738 -0.018 0.000 0.918 44 Q HN 0.376 nan 8.270 nan 0.000 0.436 45 I N 0.689 121.252 120.570 -0.012 0.000 2.094 45 I HA -0.250 3.920 4.170 -0.000 0.000 0.234 45 I C 2.273 178.391 176.117 0.001 0.000 1.063 45 I CA 1.105 62.400 61.300 -0.008 0.000 1.328 45 I CB -0.428 37.566 38.000 -0.010 0.000 1.058 45 I HN 0.162 nan 8.210 nan 0.000 0.400 46 L N 0.559 121.781 121.223 -0.002 0.000 2.349 46 L HA -0.231 4.109 4.340 -0.000 0.000 0.220 46 L C 2.637 179.506 176.870 -0.001 0.000 1.130 46 L CA 0.971 55.801 54.840 -0.017 0.000 0.791 46 L CB -0.787 41.253 42.059 -0.032 0.000 0.918 46 L HN 0.403 nan 8.230 nan 0.000 0.444 47 Q N 0.099 119.923 119.800 0.040 0.000 2.133 47 Q HA -0.303 4.037 4.340 -0.000 0.000 0.208 47 Q C 2.503 178.643 176.000 0.234 0.000 0.991 47 Q CA 1.927 57.803 55.803 0.122 0.000 0.867 47 Q CB -0.388 28.444 28.738 0.157 0.000 0.911 47 Q HN 0.654 nan 8.270 nan 0.000 0.417 48 A N 1.488 124.391 122.820 0.139 0.000 1.892 48 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 48 A C 2.020 179.678 177.584 0.122 0.000 1.188 48 A CA 1.479 53.594 52.037 0.130 0.000 0.631 48 A CB -0.395 18.616 19.000 0.018 0.000 0.822 48 A HN 0.103 nan 8.150 nan 0.000 0.447 49 K N -0.194 120.222 120.400 0.027 0.000 2.059 49 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 49 K C 1.801 178.367 176.600 -0.058 0.000 1.050 49 K CA 1.742 58.002 56.287 -0.044 0.000 0.927 49 K CB -0.675 31.719 32.500 -0.177 0.000 0.714 49 K HN 0.672 nan 8.250 nan 0.000 0.447 50 I N -0.403 120.123 120.570 -0.075 0.000 2.394 50 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 50 I C 1.797 177.793 176.117 -0.202 0.000 1.136 50 I CA 1.155 62.357 61.300 -0.164 0.000 1.425 50 I CB -0.314 37.537 38.000 -0.249 0.000 1.079 50 I HN 0.100 nan 8.210 nan 0.000 0.425 51 Y N 1.157 121.390 120.300 -0.112 0.000 2.516 51 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 51 Y C 2.383 178.202 175.900 -0.136 0.000 1.131 51 Y CA 0.487 58.507 58.100 -0.132 0.000 1.281 51 Y CB -0.393 37.988 38.460 -0.132 0.000 1.013 51 Y HN 0.184 nan 8.280 nan 0.000 0.554 52 E N 0.293 120.500 120.200 0.012 0.000 2.070 52 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 52 E C -0.645 175.857 176.600 -0.164 0.000 1.004 52 E CA 1.676 58.017 56.400 -0.100 0.000 0.805 52 E CB -1.375 28.277 29.700 -0.079 0.000 0.744 52 E HN 0.434 nan 8.360 nan 0.000 0.451 53 P HA -0.145 nan 4.420 nan 0.000 0.215 53 P C 1.545 178.796 177.300 -0.082 0.000 1.157 53 P CA 1.111 64.153 63.100 -0.097 0.000 0.863 53 P CB -0.096 31.566 31.700 -0.064 0.000 0.787 54 I N -1.058 119.464 120.570 -0.079 0.000 2.087 54 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 54 I C 2.382 178.483 176.117 -0.028 0.000 1.054 54 I CA 1.685 62.949 61.300 -0.060 0.000 1.311 54 I CB -1.010 36.913 38.000 -0.129 0.000 1.024 54 I HN -0.113 nan 8.210 nan 0.000 0.402 55 L N -0.132 121.065 121.223 -0.043 0.000 2.017 55 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 55 L C 2.660 179.490 176.870 -0.068 0.000 1.073 55 L CA 1.022 55.837 54.840 -0.042 0.000 0.745 55 L CB -0.858 41.167 42.059 -0.058 0.000 0.894 55 L HN 0.296 nan 8.230 nan 0.000 0.432 56 L N 0.005 121.144 121.223 -0.139 0.000 2.270 56 L HA -0.219 4.121 4.340 -0.000 0.000 0.217 56 L C 2.064 178.890 176.870 -0.074 0.000 1.107 56 L CA 1.780 56.522 54.840 -0.165 0.000 0.772 56 L CB -0.251 41.640 42.059 -0.279 0.000 0.902 56 L HN 0.171 nan 8.230 nan 0.000 0.439 57 L N -1.641 119.559 121.223 -0.038 0.000 2.362 57 L HA 0.463 4.803 4.340 -0.000 0.000 0.204 57 L C 0.877 177.759 176.870 0.020 0.000 1.060 57 L CA 0.237 55.074 54.840 -0.005 0.000 0.827 57 L CB -0.238 41.828 42.059 0.011 0.000 1.027 57 L HN 0.285 nan 8.230 nan 0.000 0.474 58 G N -0.227 108.601 108.800 0.047 0.000 2.764 58 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.678 58 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.678 58 G C -0.134 174.863 174.900 0.163 0.000 1.341 58 G CA -0.752 44.393 45.100 0.076 0.000 0.836 58 G HN -0.069 nan 8.290 nan 0.000 0.632 59 Q N 0.512 120.451 119.800 0.231 0.000 2.389 59 Q HA -0.202 4.138 4.340 -0.000 0.000 0.213 59 Q C 2.490 178.523 176.000 0.056 0.000 0.989 59 Q CA 1.951 58.019 55.803 0.443 0.000 0.891 59 Q CB -0.086 28.861 28.738 0.349 0.000 0.923 59 Q HN 0.775 nan 8.270 nan 0.000 0.455 60 Q N 1.095 120.908 119.800 0.022 0.000 1.948 60 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 60 Q C 1.903 177.853 176.000 -0.084 0.000 0.992 60 Q CA 1.234 57.003 55.803 -0.057 0.000 0.849 60 Q CB -0.474 28.259 28.738 -0.010 0.000 0.918 60 Q HN 0.385 nan 8.270 nan 0.000 0.421 61 K N 0.947 121.351 120.400 0.007 0.000 2.103 61 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 61 K C 2.127 178.722 176.600 -0.009 0.000 1.048 61 K CA 1.293 57.591 56.287 0.019 0.000 0.930 61 K CB -0.903 31.657 32.500 0.100 0.000 0.716 61 K HN 0.348 nan 8.250 nan 0.000 0.444 62 F N 1.843 121.765 119.950 -0.045 0.000 2.146 62 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 62 F C 2.182 177.945 175.800 -0.062 0.000 1.096 62 F CA 0.997 58.962 58.000 -0.059 0.000 1.275 62 F CB -0.729 38.248 39.000 -0.038 0.000 1.008 62 F HN -0.024 nan 8.300 nan 0.000 0.480 63 A N 0.579 122.764 122.820 -1.060 0.000 1.972 63 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 63 A C 2.024 179.366 177.584 -0.404 0.000 1.169 63 A CA 1.842 53.309 52.037 -0.950 0.000 0.635 63 A CB -1.202 17.320 19.000 -0.796 0.000 0.810 63 A HN 0.574 nan 8.150 nan 0.000 0.446 64 N N -0.916 117.613 118.700 -0.285 0.000 2.376 64 N HA 0.052 4.792 4.740 -0.000 0.000 0.177 64 N C 0.407 175.805 175.510 -0.187 0.000 1.024 64 N CA 0.563 53.494 53.050 -0.197 0.000 0.893 64 N CB -0.088 38.300 38.487 -0.165 0.000 0.980 64 N HN 0.414 nan 8.380 nan 0.000 0.439 65 L N -0.113 120.990 121.223 -0.200 0.000 2.332 65 L HA 0.407 4.747 4.340 -0.000 0.000 0.269 65 L C -0.835 175.978 176.870 -0.095 0.000 1.016 65 L CA -0.867 53.856 54.840 -0.194 0.000 0.809 65 L CB 1.460 43.322 42.059 -0.329 0.000 1.280 65 L HN 0.025 nan 8.230 nan 0.000 0.447 66 D N 2.475 122.827 120.400 -0.081 0.000 2.453 66 D HA 0.434 5.074 4.640 -0.000 0.000 0.238 66 D C -0.473 175.807 176.300 -0.032 0.000 1.088 66 D CA -0.017 53.963 54.000 -0.032 0.000 0.854 66 D CB 2.168 42.955 40.800 -0.022 0.000 1.076 66 D HN 0.234 nan 8.370 nan 0.000 0.533 67 I N 3.135 123.693 120.570 -0.020 0.000 2.330 67 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 67 I C 0.339 176.445 176.117 -0.018 0.000 1.001 67 I CA -0.713 60.573 61.300 -0.023 0.000 1.193 67 I CB 0.805 38.788 38.000 -0.029 0.000 1.345 67 I HN -0.012 nan 8.210 nan 0.000 0.461 68 R N 7.558 128.050 120.500 -0.012 0.000 2.343 68 R HA 0.747 5.087 4.340 -0.000 0.000 0.320 68 R C -1.132 175.164 176.300 -0.006 0.000 0.956 68 R CA -0.664 55.431 56.100 -0.009 0.000 0.836 68 R CB 1.583 31.881 30.300 -0.003 0.000 1.151 68 R HN 0.482 nan 8.270 nan 0.000 0.450 69 I N 2.653 123.217 120.570 -0.010 0.000 2.646 69 I HA 0.482 4.652 4.170 -0.000 0.000 0.299 69 I C -0.212 175.904 176.117 -0.001 0.000 1.036 69 I CA -1.316 59.982 61.300 -0.004 0.000 1.074 69 I CB 2.313 40.304 38.000 -0.014 0.000 1.258 69 I HN 0.466 nan 8.210 nan 0.000 0.430 70 R N 4.369 124.874 120.500 0.008 0.000 2.513 70 R HA 0.769 5.109 4.340 -0.000 0.000 0.301 70 R C -1.577 174.730 176.300 0.012 0.000 0.968 70 R CA -0.795 55.310 56.100 0.007 0.000 0.872 70 R CB 2.650 32.955 30.300 0.008 0.000 1.177 70 R HN 0.282 nan 8.270 nan 0.000 0.444 71 V N 3.032 122.950 119.914 0.007 0.000 2.623 71 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 71 V C -0.309 175.785 176.094 -0.000 0.000 1.054 71 V CA -0.739 61.567 62.300 0.010 0.000 0.882 71 V CB 1.984 33.816 31.823 0.014 0.000 1.002 71 V HN 0.717 nan 8.190 nan 0.000 0.424 72 R N 3.108 123.606 120.500 -0.004 0.000 2.644 72 R HA 0.454 4.794 4.340 -0.000 0.000 0.271 72 R C 0.287 176.576 176.300 -0.018 0.000 1.687 72 R CA 0.075 56.165 56.100 -0.017 0.000 1.655 72 R CB 1.027 31.317 30.300 -0.017 0.000 1.285 72 R HN 0.894 nan 8.270 nan 0.000 0.643 73 G N 0.253 109.044 108.800 -0.016 0.000 3.086 73 G HA2 0.041 4.001 3.960 -0.000 0.000 0.159 73 G HA3 0.041 4.001 3.960 -0.000 0.000 0.159 73 G C 0.676 175.558 174.900 -0.030 0.000 1.654 73 G CA 0.567 45.661 45.100 -0.010 0.000 1.078 73 G HN 0.466 nan 8.290 nan 0.000 0.558 74 S N -1.355 114.328 115.700 -0.028 0.000 3.036 74 S HA 0.477 4.947 4.470 -0.000 0.000 0.194 74 S C 1.134 175.684 174.600 -0.084 0.000 0.797 74 S CA 0.563 58.736 58.200 -0.045 0.000 0.822 74 S CB -0.251 62.936 63.200 -0.022 0.000 0.810 74 S HN 0.927 nan 8.310 nan 0.000 0.629 75 G N -0.610 108.161 108.800 -0.048 0.000 2.441 75 G HA2 0.537 4.497 3.960 -0.000 0.000 0.334 75 G HA3 0.537 4.497 3.960 -0.000 0.000 0.334 75 G C -0.070 174.817 174.900 -0.021 0.000 1.161 75 G CA -0.760 44.299 45.100 -0.068 0.000 0.935 75 G HN 0.303 nan 8.290 nan 0.000 0.488 76 Y N 0.521 120.844 120.300 0.038 0.000 2.030 76 Y HA -0.248 4.302 4.550 -0.000 0.000 0.272 76 Y C 3.316 179.248 175.900 0.054 0.000 1.185 76 Y CA 2.344 60.466 58.100 0.037 0.000 1.120 76 Y CB -0.913 37.565 38.460 0.030 0.000 0.955 76 Y HN 0.465 nan 8.280 nan 0.000 0.495 77 T N -0.534 114.178 114.554 0.263 0.000 2.652 77 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 77 T C 2.148 177.014 174.700 0.276 0.000 1.039 77 T CA 1.818 64.056 62.100 0.230 0.000 1.153 77 T CB -0.571 68.432 68.868 0.225 0.000 0.863 77 T HN 0.341 nan 8.240 nan 0.000 0.428 78 S N 1.626 117.458 115.700 0.221 0.000 2.353 78 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 78 S C 2.206 176.920 174.600 0.189 0.000 1.035 78 S CA 1.270 59.597 58.200 0.212 0.000 1.025 78 S CB -0.517 62.744 63.200 0.102 0.000 0.902 78 S HN 0.560 nan 8.310 nan 0.000 0.440 79 Q N 0.494 120.361 119.800 0.112 0.000 2.096 79 Q HA -0.150 4.190 4.340 -0.000 0.000 0.208 79 Q C 2.359 178.402 176.000 0.073 0.000 0.993 79 Q CA 1.787 57.635 55.803 0.075 0.000 0.862 79 Q CB -0.708 28.054 28.738 0.040 0.000 0.915 79 Q HN 0.435 nan 8.270 nan 0.000 0.416 80 V N -0.022 119.929 119.914 0.062 0.000 2.324 80 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 80 V C 1.838 177.888 176.094 -0.074 0.000 1.060 80 V CA 1.980 64.265 62.300 -0.025 0.000 1.042 80 V CB -0.884 30.898 31.823 -0.068 0.000 0.650 80 V HN 0.333 nan 8.190 nan 0.000 0.450 81 Y N 0.572 120.894 120.300 0.036 0.000 2.274 81 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 81 Y C 2.489 178.408 175.900 0.032 0.000 1.145 81 Y CA 1.443 59.564 58.100 0.035 0.000 1.203 81 Y CB -0.599 37.884 38.460 0.038 0.000 0.984 81 Y HN 0.204 nan 8.280 nan 0.000 0.533 82 A N -0.172 122.747 122.820 0.166 0.000 1.898 82 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 82 A C 2.138 179.762 177.584 0.065 0.000 1.183 82 A CA 1.273 53.381 52.037 0.119 0.000 0.622 82 A CB -0.928 18.138 19.000 0.110 0.000 0.824 82 A HN 0.435 nan 8.150 nan 0.000 0.444 83 I N -0.680 119.908 120.570 0.031 0.000 2.423 83 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 83 I C 2.641 178.739 176.117 -0.032 0.000 1.151 83 I CA 1.576 62.871 61.300 -0.008 0.000 1.421 83 I CB -0.352 37.628 38.000 -0.033 0.000 1.079 83 I HN 0.375 nan 8.210 nan 0.000 0.431 84 R N 1.078 121.559 120.500 -0.032 0.000 2.055 84 R HA -0.199 4.141 4.340 -0.000 0.000 0.228 84 R C 2.400 178.698 176.300 -0.004 0.000 1.143 84 R CA 1.615 57.688 56.100 -0.045 0.000 0.945 84 R CB -0.306 29.954 30.300 -0.066 0.000 0.841 84 R HN 0.330 nan 8.270 nan 0.000 0.429 85 Q N -0.202 119.621 119.800 0.039 0.000 2.234 85 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 85 Q C 1.722 177.723 176.000 0.003 0.000 0.980 85 Q CA 1.699 57.527 55.803 0.040 0.000 0.869 85 Q CB -0.045 28.739 28.738 0.078 0.000 0.912 85 Q HN 0.488 nan 8.270 nan 0.000 0.436 86 A N 0.511 123.336 122.820 0.009 0.000 1.872 86 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 86 A C 2.000 179.573 177.584 -0.019 0.000 1.187 86 A CA 0.828 52.863 52.037 -0.004 0.000 0.614 86 A CB -0.654 18.360 19.000 0.023 0.000 0.826 86 A HN 0.431 nan 8.150 nan 0.000 0.442 87 L N -0.074 121.135 121.223 -0.024 0.000 1.971 87 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 87 L C 2.954 179.813 176.870 -0.018 0.000 1.072 87 L CA 1.911 56.731 54.840 -0.032 0.000 0.758 87 L CB -0.551 41.471 42.059 -0.060 0.000 0.889 87 L HN 0.389 nan 8.230 nan 0.000 0.433 88 S N -0.553 115.138 115.700 -0.015 0.000 2.370 88 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 88 S C 1.900 176.499 174.600 -0.002 0.000 1.033 88 S CA 1.390 59.588 58.200 -0.002 0.000 1.011 88 S CB -0.210 62.994 63.200 0.006 0.000 0.852 88 S HN 0.340 nan 8.310 nan 0.000 0.457 89 K N 0.626 121.009 120.400 -0.028 0.000 2.097 89 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 89 K C 2.429 179.015 176.600 -0.025 0.000 1.050 89 K CA 1.048 57.302 56.287 -0.055 0.000 0.938 89 K CB -0.489 31.926 32.500 -0.142 0.000 0.718 89 K HN 0.431 nan 8.250 nan 0.000 0.442 90 G N 1.470 110.263 108.800 -0.012 0.000 2.404 90 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 90 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 90 G C 1.499 176.441 174.900 0.071 0.000 1.174 90 G CA 0.377 45.489 45.100 0.020 0.000 0.780 90 G HN 0.116 nan 8.290 nan 0.000 0.537 91 I N 0.625 121.233 120.570 0.065 0.000 2.208 91 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 91 I C 2.754 179.010 176.117 0.231 0.000 1.097 91 I CA 0.862 62.232 61.300 0.117 0.000 1.363 91 I CB -0.123 37.932 38.000 0.092 0.000 1.051 91 I HN 0.056 nan 8.210 nan 0.000 0.413 92 V N 0.779 120.783 119.914 0.151 0.000 2.379 92 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 92 V C 2.680 178.870 176.094 0.160 0.000 1.044 92 V CA 1.683 64.074 62.300 0.153 0.000 1.036 92 V CB -1.008 30.855 31.823 0.067 0.000 0.664 92 V HN 0.463 nan 8.190 nan 0.000 0.453 93 A N -0.822 122.058 122.820 0.100 0.000 1.940 93 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 93 A C 2.148 179.784 177.584 0.087 0.000 1.176 93 A CA 2.059 54.138 52.037 0.070 0.000 0.631 93 A CB -0.750 18.263 19.000 0.021 0.000 0.814 93 A HN 0.622 nan 8.150 nan 0.000 0.446 94 Y N 0.125 120.414 120.300 -0.018 0.000 2.089 94 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 94 Y C 2.545 178.442 175.900 -0.004 0.000 1.139 94 Y CA 2.302 60.334 58.100 -0.113 0.000 1.123 94 Y CB -0.481 37.846 38.460 -0.221 0.000 0.980 94 Y HN 0.488 nan 8.280 nan 0.000 0.493 95 H N -0.349 118.899 119.070 0.296 0.000 2.518 95 H HA -0.145 4.411 4.556 -0.000 0.000 0.294 95 H C 2.117 177.515 175.328 0.117 0.000 1.083 95 H CA 0.954 57.132 56.048 0.216 0.000 1.264 95 H CB -0.368 29.487 29.762 0.155 0.000 1.370 95 H HN 0.542 nan 8.280 nan 0.000 0.560 96 A N 1.226 124.159 122.820 0.189 0.000 1.832 96 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 96 A C 2.305 179.935 177.584 0.077 0.000 1.204 96 A CA 1.337 53.442 52.037 0.113 0.000 0.606 96 A CB -0.130 18.920 19.000 0.082 0.000 0.849 96 A HN 0.260 nan 8.150 nan 0.000 0.445 97 K N -2.070 118.386 120.400 0.093 0.000 2.361 97 K HA 0.075 4.395 4.320 -0.000 0.000 0.196 97 K C 0.481 176.977 176.600 -0.173 0.000 1.039 97 K CA 0.602 56.888 56.287 -0.001 0.000 1.001 97 K CB 0.119 32.640 32.500 0.034 0.000 0.795 97 K HN 0.593 nan 8.250 nan 0.000 0.495 98 Y N -0.330 119.825 120.300 -0.241 0.000 2.531 98 Y HA 0.200 4.750 4.550 -0.000 0.000 0.249 98 Y C 0.273 176.126 175.900 -0.078 0.000 1.168 98 Y CA -0.522 57.422 58.100 -0.260 0.000 1.226 98 Y CB 0.656 38.713 38.460 -0.672 0.000 1.177 98 Y HN -0.303 nan 8.280 nan 0.000 0.527 99 V N -1.946 118.036 119.914 0.113 0.000 3.096 99 V HA 0.208 4.328 4.120 -0.000 0.000 0.310 99 V C -0.827 175.339 176.094 0.120 0.000 1.438 99 V CA -1.556 60.839 62.300 0.159 0.000 1.042 99 V CB 1.725 33.739 31.823 0.318 0.000 1.069 99 V HN -0.222 nan 8.190 nan 0.000 0.470 100 D N 1.255 121.728 120.400 0.121 0.000 2.417 100 D HA 0.106 4.746 4.640 -0.000 0.000 0.250 100 D C 0.871 177.218 176.300 0.077 0.000 1.166 100 D CA 0.246 54.291 54.000 0.076 0.000 0.881 100 D CB 1.632 42.468 40.800 0.060 0.000 1.164 100 D HN 0.758 nan 8.370 nan 0.000 0.467 101 E N 2.944 123.175 120.200 0.052 0.000 2.333 101 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 101 E C 1.323 177.945 176.600 0.035 0.000 1.010 101 E CA 1.222 57.649 56.400 0.046 0.000 0.841 101 E CB -0.145 29.572 29.700 0.028 0.000 0.757 101 E HN 0.574 nan 8.360 nan 0.000 0.508 102 N N -0.904 117.813 118.700 0.029 0.000 2.216 102 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 102 N C 1.629 177.138 175.510 -0.001 0.000 1.017 102 N CA 1.219 54.277 53.050 0.014 0.000 0.861 102 N CB -0.054 38.441 38.487 0.012 0.000 0.986 102 N HN 0.267 nan 8.380 nan 0.000 0.428 103 S N 0.932 116.634 115.700 0.003 0.000 2.399 103 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 103 S C 1.870 176.392 174.600 -0.130 0.000 1.022 103 S CA 0.877 59.035 58.200 -0.069 0.000 0.983 103 S CB -0.356 62.821 63.200 -0.037 0.000 0.803 103 S HN 0.363 nan 8.310 nan 0.000 0.480 104 K N 1.552 121.937 120.400 -0.025 0.000 2.026 104 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 104 K C 2.333 178.923 176.600 -0.018 0.000 1.048 104 K CA 1.013 57.302 56.287 0.003 0.000 0.929 104 K CB -0.200 32.341 32.500 0.069 0.000 0.713 104 K HN 0.201 nan 8.250 nan 0.000 0.439 105 R N 0.877 121.371 120.500 -0.009 0.000 2.105 105 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 105 R C 2.132 178.421 176.300 -0.018 0.000 1.135 105 R CA 1.230 57.326 56.100 -0.007 0.000 0.967 105 R CB -0.496 29.803 30.300 -0.001 0.000 0.861 105 R HN 0.409 nan 8.270 nan 0.000 0.442 106 E N 0.844 121.021 120.200 -0.037 0.000 2.023 106 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 106 E C 2.241 178.816 176.600 -0.043 0.000 1.003 106 E CA 1.240 57.615 56.400 -0.042 0.000 0.809 106 E CB -0.389 29.273 29.700 -0.064 0.000 0.755 106 E HN 0.380 nan 8.360 nan 0.000 0.449 107 I N 0.962 121.489 120.570 -0.071 0.000 2.315 107 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 107 I C 2.649 178.758 176.117 -0.014 0.000 1.117 107 I CA 1.002 62.270 61.300 -0.053 0.000 1.404 107 I CB -0.307 37.643 38.000 -0.084 0.000 1.071 107 I HN 0.035 nan 8.210 nan 0.000 0.419 108 K N 1.498 121.893 120.400 -0.008 0.000 1.991 108 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 108 K C 2.047 178.655 176.600 0.014 0.000 1.049 108 K CA 1.925 58.216 56.287 0.008 0.000 0.932 108 K CB -0.048 32.456 32.500 0.008 0.000 0.717 108 K HN 0.304 nan 8.250 nan 0.000 0.441 109 E N 0.137 120.343 120.200 0.010 0.000 2.110 109 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 109 E C 2.115 178.732 176.600 0.028 0.000 0.988 109 E CA 1.271 57.681 56.400 0.017 0.000 0.804 109 E CB -0.020 29.687 29.700 0.011 0.000 0.745 109 E HN 0.315 nan 8.360 nan 0.000 0.458 110 Q N 1.029 120.841 119.800 0.020 0.000 2.045 110 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 110 Q C 1.993 178.027 176.000 0.056 0.000 0.991 110 Q CA 1.596 57.415 55.803 0.028 0.000 0.851 110 Q CB -0.133 28.608 28.738 0.004 0.000 0.911 110 Q HN 0.286 nan 8.270 nan 0.000 0.418 111 L N -0.851 120.402 121.223 0.051 0.000 2.023 111 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 111 L C 2.584 179.519 176.870 0.107 0.000 1.073 111 L CA 0.863 55.751 54.840 0.081 0.000 0.745 111 L CB -0.525 41.566 42.059 0.053 0.000 0.900 111 L HN 0.360 nan 8.230 nan 0.000 0.435 112 M N -0.491 119.149 119.600 0.067 0.000 2.103 112 M HA -0.288 4.192 4.480 -0.000 0.000 0.255 112 M C 2.385 178.720 176.300 0.059 0.000 1.074 112 M CA 1.827 57.160 55.300 0.055 0.000 1.090 112 M CB -1.050 31.570 32.600 0.034 0.000 1.325 112 M HN 0.344 nan 8.290 nan 0.000 0.403 113 Q N -1.116 118.724 119.800 0.067 0.000 2.096 113 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 113 Q C 1.949 177.997 176.000 0.079 0.000 0.982 113 Q CA 1.809 57.650 55.803 0.063 0.000 0.850 113 Q CB -0.643 28.134 28.738 0.066 0.000 0.901 113 Q HN 0.672 nan 8.270 nan 0.000 0.422 114 Y N 0.178 120.485 120.300 0.013 0.000 2.206 114 Y HA -0.028 4.522 4.550 -0.000 0.000 0.292 114 Y C 0.383 176.296 175.900 0.022 0.000 1.123 114 Y CA 1.147 59.257 58.100 0.016 0.000 1.142 114 Y CB 0.647 39.117 38.460 0.016 0.000 1.006 114 Y HN -0.063 nan 8.280 nan 0.000 0.518 115 D N -1.538 118.952 120.400 0.150 0.000 2.886 115 D HA 0.222 4.862 4.640 -0.000 0.000 0.216 115 D C -0.054 176.301 176.300 0.092 0.000 1.256 115 D CA -0.464 53.580 54.000 0.073 0.000 0.844 115 D CB 1.561 42.477 40.800 0.194 0.000 1.669 115 D HN 0.145 nan 8.370 nan 0.000 0.513 116 R N 0.443 120.974 120.500 0.052 0.000 2.161 116 R HA -0.008 4.331 4.340 -0.000 0.000 0.213 116 R C 1.709 178.047 176.300 0.063 0.000 1.055 116 R CA 0.696 56.825 56.100 0.048 0.000 0.996 116 R CB 0.029 30.344 30.300 0.025 0.000 0.901 116 R HN 0.422 nan 8.270 nan 0.000 0.456 117 S N 0.618 116.370 115.700 0.087 0.000 2.641 117 S HA -0.006 4.464 4.470 -0.000 0.000 0.239 117 S C 1.587 176.267 174.600 0.134 0.000 0.972 117 S CA 0.621 58.892 58.200 0.118 0.000 0.954 117 S CB -0.336 62.976 63.200 0.187 0.000 0.767 117 S HN 0.246 nan 8.310 nan 0.000 0.539 118 L N -1.051 120.232 121.223 0.100 0.000 2.470 118 L HA 0.355 4.695 4.340 -0.000 0.000 0.219 118 L C 1.986 178.879 176.870 0.037 0.000 1.071 118 L CA 0.281 55.166 54.840 0.075 0.000 0.850 118 L CB -0.170 41.934 42.059 0.075 0.000 1.040 118 L HN 0.304 nan 8.230 nan 0.000 0.475 119 L N -1.628 119.614 121.223 0.032 0.000 2.586 119 L HA 0.221 4.561 4.340 -0.000 0.000 0.204 119 L C 1.037 177.908 176.870 0.002 0.000 1.053 119 L CA -0.106 54.734 54.840 0.001 0.000 0.856 119 L CB 0.162 42.224 42.059 0.005 0.000 1.192 119 L HN -0.144 nan 8.230 nan 0.000 0.484 120 V N 0.907 120.834 119.914 0.021 0.000 3.681 120 V HA 0.259 4.379 4.120 -0.000 0.000 0.298 120 V C 0.425 176.540 176.094 0.036 0.000 1.097 120 V CA -0.182 62.132 62.300 0.024 0.000 1.125 120 V CB 0.641 32.478 31.823 0.024 0.000 1.140 120 V HN 0.306 nan 8.190 nan 0.000 0.476 121 A N 0.394 123.239 122.820 0.041 0.000 2.330 121 A HA 0.451 4.771 4.320 -0.000 0.000 0.313 121 A C -0.356 177.247 177.584 0.031 0.000 1.124 121 A CA -0.509 51.562 52.037 0.057 0.000 0.774 121 A CB 0.782 19.834 19.000 0.086 0.000 1.198 121 A HN 0.764 nan 8.150 nan 0.000 0.465 122 D N 4.977 125.386 120.400 0.015 0.000 2.380 122 D HA 0.062 4.702 4.640 -0.000 0.000 0.270 122 D C -0.663 175.631 176.300 -0.009 0.000 1.363 122 D CA -1.261 52.727 54.000 -0.020 0.000 1.057 122 D CB 0.774 41.532 40.800 -0.071 0.000 1.096 122 D HN 0.347 nan 8.370 nan 0.000 0.524 123 P HA -0.235 nan 4.420 nan 0.000 0.214 123 P C 0.337 177.635 177.300 -0.005 0.000 1.172 123 P CA 1.011 64.112 63.100 0.002 0.000 0.925 123 P CB -0.160 31.541 31.700 0.001 0.000 0.793 124 R N 0.578 121.070 120.500 -0.014 0.000 2.678 124 R HA 0.067 4.407 4.340 -0.000 0.000 0.264 124 R C 0.634 176.924 176.300 -0.015 0.000 0.995 124 R CA 0.260 56.351 56.100 -0.016 0.000 1.098 124 R CB 0.172 30.458 30.300 -0.022 0.000 0.949 124 R HN 0.136 nan 8.270 nan 0.000 0.422 125 R N 0.955 121.448 120.500 -0.012 0.000 3.460 125 R HA 0.390 4.730 4.340 -0.000 0.000 0.219 125 R C -0.047 176.247 176.300 -0.010 0.000 1.633 125 R CA -1.237 54.857 56.100 -0.010 0.000 0.940 125 R CB -0.084 30.211 30.300 -0.007 0.000 1.845 125 R HN 0.595 nan 8.270 nan 0.000 0.528 126 M N 0.685 120.281 119.600 -0.008 0.000 2.471 126 M HA 0.245 4.725 4.480 -0.000 0.000 0.309 126 M C -0.437 175.860 176.300 -0.005 0.000 1.186 126 M CA 0.124 55.420 55.300 -0.006 0.000 1.008 126 M CB 1.237 33.834 32.600 -0.005 0.000 1.551 126 M HN 0.194 nan 8.290 nan 0.000 0.477 127 E N 3.208 123.405 120.200 -0.004 0.000 2.199 127 E HA 0.423 4.773 4.350 -0.000 0.000 0.265 127 E C -2.505 174.094 176.600 -0.002 0.000 0.882 127 E CA -1.854 54.544 56.400 -0.003 0.000 0.759 127 E CB 1.233 30.931 29.700 -0.003 0.000 1.148 127 E HN 0.541 nan 8.360 nan 0.000 0.412 128 P HA 0.010 nan 4.420 nan 0.000 0.267 128 P C -0.009 177.291 177.300 -0.000 0.000 1.200 128 P CA 0.008 63.107 63.100 -0.001 0.000 0.772 128 P CB 1.060 32.759 31.700 -0.002 0.000 0.855 129 K N 1.926 122.327 120.400 0.000 0.000 2.284 129 K HA 0.106 4.426 4.320 -0.000 0.000 0.243 129 K C -0.185 176.416 176.600 0.002 0.000 1.075 129 K CA 0.035 56.323 56.287 0.001 0.000 0.868 129 K CB 0.228 32.729 32.500 0.002 0.000 1.157 129 K HN 0.422 nan 8.250 nan 0.000 0.512 130 K N -0.185 120.217 120.400 0.003 0.000 2.561 130 K HA 0.145 4.465 4.320 -0.000 0.000 0.254 130 K C 0.422 177.024 176.600 0.004 0.000 0.942 130 K CA -0.638 55.651 56.287 0.003 0.000 0.818 130 K CB 1.400 33.902 32.500 0.004 0.000 1.306 130 K HN 0.799 nan 8.250 nan 0.000 0.435 131 C N -0.108 119.194 119.300 0.003 0.000 2.421 131 C HA -0.030 4.430 4.460 -0.000 0.000 0.296 131 C C 1.919 176.912 174.990 0.005 0.000 1.470 131 C CA 0.607 59.627 59.018 0.003 0.000 1.779 131 C CB -1.501 26.241 27.740 0.002 0.000 1.715 131 C HN 0.992 nan 8.230 nan 0.000 0.564 132 G N 0.289 109.092 108.800 0.006 0.000 2.559 132 G HA2 0.426 4.386 3.960 -0.000 0.000 0.216 132 G HA3 0.426 4.386 3.960 -0.000 0.000 0.216 132 G C 0.722 175.628 174.900 0.010 0.000 1.126 132 G CA 1.066 46.171 45.100 0.008 0.000 0.778 132 G HN 1.065 nan 8.290 nan 0.000 0.543 133 G N -0.831 107.974 108.800 0.009 0.000 2.500 133 G HA2 0.347 4.307 3.960 -0.000 0.000 0.299 133 G HA3 0.347 4.307 3.960 -0.000 0.000 0.299 133 G C 0.607 175.512 174.900 0.008 0.000 1.242 133 G CA -0.021 45.084 45.100 0.010 0.000 0.859 133 G HN 0.179 nan 8.290 nan 0.000 0.481 134 R N -0.490 120.015 120.500 0.008 0.000 2.193 134 R HA 0.352 4.692 4.340 -0.000 0.000 0.213 134 R C 1.075 177.378 176.300 0.006 0.000 1.055 134 R CA 1.045 57.149 56.100 0.007 0.000 0.995 134 R CB 0.003 30.308 30.300 0.008 0.000 0.893 134 R HN 0.724 nan 8.270 nan 0.000 0.459 135 G N -0.498 108.306 108.800 0.006 0.000 3.058 135 G HA2 0.451 4.411 3.960 -0.000 0.000 0.282 135 G HA3 0.451 4.411 3.960 -0.000 0.000 0.282 135 G C 0.227 175.129 174.900 0.004 0.000 1.248 135 G CA -0.245 44.858 45.100 0.005 0.000 0.822 135 G HN 0.031 nan 8.290 nan 0.000 0.579 136 A N -0.916 121.907 122.820 0.003 0.000 1.972 136 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 136 A C 2.009 179.595 177.584 0.003 0.000 1.169 136 A CA 1.591 53.629 52.037 0.002 0.000 0.635 136 A CB -0.150 18.850 19.000 0.001 0.000 0.810 136 A HN 0.447 nan 8.150 nan 0.000 0.446 137 R N -1.731 118.771 120.500 0.004 0.000 2.526 137 R HA 0.216 4.556 4.340 -0.000 0.000 0.346 137 R C -0.344 175.960 176.300 0.006 0.000 0.926 137 R CA 0.051 56.153 56.100 0.004 0.000 1.147 137 R CB 0.715 31.016 30.300 0.002 0.000 1.629 137 R HN 0.309 nan 8.270 nan 0.000 0.516 138 S N 0.820 116.524 115.700 0.006 0.000 2.693 138 S HA 0.507 4.977 4.470 -0.000 0.000 0.276 138 S C -0.297 174.310 174.600 0.011 0.000 1.192 138 S CA -0.246 57.958 58.200 0.008 0.000 0.994 138 S CB 1.552 64.757 63.200 0.007 0.000 1.012 138 S HN 0.043 nan 8.310 nan 0.000 0.550 139 K N 0.447 120.856 120.400 0.014 0.000 2.536 139 K HA 0.336 4.656 4.320 -0.000 0.000 0.269 139 K C -0.820 175.793 176.600 0.021 0.000 0.965 139 K CA -0.731 55.566 56.287 0.017 0.000 0.860 139 K CB 1.636 34.149 32.500 0.021 0.000 1.423 139 K HN 0.576 nan 8.250 nan 0.000 0.438 140 M N 2.303 121.915 119.600 0.020 0.000 2.235 140 M HA -0.082 4.398 4.480 -0.000 0.000 0.336 140 M C 0.176 176.495 176.300 0.031 0.000 1.146 140 M CA 0.627 55.939 55.300 0.021 0.000 1.018 140 M CB 0.526 33.136 32.600 0.016 0.000 1.694 140 M HN 0.425 nan 8.290 nan 0.000 0.451 141 Q N 3.506 123.325 119.800 0.032 0.000 2.624 141 Q HA 0.067 4.407 4.340 -0.000 0.000 0.256 141 Q C -0.846 175.195 176.000 0.067 0.000 1.119 141 Q CA 0.907 56.737 55.803 0.045 0.000 0.995 141 Q CB 0.361 29.122 28.738 0.038 0.000 1.318 141 Q HN 0.591 nan 8.270 nan 0.000 0.534 142 K N 0.341 120.807 120.400 0.110 0.000 2.764 142 K HA 0.388 4.708 4.320 -0.000 0.000 0.239 142 K C -1.281 175.477 176.600 0.264 0.000 1.048 142 K CA -0.268 56.124 56.287 0.176 0.000 1.057 142 K CB 1.529 34.215 32.500 0.310 0.000 1.251 142 K HN 0.604 nan 8.250 nan 0.000 0.524 143 A N 2.488 125.389 122.820 0.135 0.000 2.454 143 A HA 0.263 4.583 4.320 -0.000 0.000 0.260 143 A C -0.304 177.363 177.584 0.138 0.000 1.106 143 A CA 0.262 52.385 52.037 0.143 0.000 0.780 143 A CB 0.044 19.078 19.000 0.057 0.000 1.044 143 A HN 0.650 nan 8.150 nan 0.000 0.498 144 Y N 1.582 121.882 120.300 0.000 0.000 2.543 144 Y HA 0.340 4.890 4.550 -0.000 0.000 0.249 144 Y C 1.177 177.077 175.900 0.000 0.000 1.081 144 Y CA 0.546 58.646 58.100 0.000 0.000 1.336 144 Y CB -0.580 37.880 38.460 0.000 0.000 1.208 144 Y HN 0.800 nan 8.280 nan 0.000 0.502 145 R N 0.000 120.615 120.500 0.191 0.000 2.786 145 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 145 R CA 0.000 56.158 56.100 0.096 0.000 0.921 145 R CB 0.000 30.336 30.300 0.060 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535