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 1yam_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGVRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.572 176.600 -0.047 0.000 0.988 1 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 1 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 2 V N 0.518 120.399 119.914 -0.055 0.000 2.328 2 V HA 0.510 nan 4.120 nan 0.000 0.278 2 V C -0.941 175.165 176.094 0.020 0.000 1.021 2 V CA -0.856 61.473 62.300 0.047 0.000 0.838 2 V CB -0.590 31.260 31.823 0.045 0.000 0.999 2 V HN 0.278 8.414 8.190 -0.090 0.000 0.447 3 F N 7.361 127.313 119.950 0.003 0.000 2.450 3 F HA -0.046 nan 4.527 nan 0.000 0.339 3 F C 0.464 176.217 175.800 -0.079 0.000 1.146 3 F CA 0.614 58.576 58.000 -0.064 0.000 1.267 3 F CB 1.341 40.257 39.000 -0.140 0.000 1.178 3 F HN 0.341 8.934 8.300 0.488 0.000 0.585 4 E N 0.973 121.226 120.200 0.088 0.000 2.283 4 E HA 0.165 nan 4.350 nan 0.000 0.271 4 E C -0.121 176.405 176.600 -0.123 0.000 1.031 4 E CA -0.970 55.435 56.400 0.008 0.000 0.868 4 E CB 1.098 30.799 29.700 0.002 0.000 1.094 4 E HN -0.047 8.629 8.360 0.096 -0.257 0.401 5 R N 3.276 123.662 120.500 -0.190 0.000 2.143 5 R HA -0.373 nan 4.340 nan 0.000 0.239 5 R C 1.628 177.805 176.300 -0.205 0.000 1.126 5 R CA 4.314 60.218 56.100 -0.325 0.000 0.927 5 R CB -0.317 29.937 30.300 -0.077 0.000 0.860 5 R HN 0.690 8.924 8.270 -0.061 0.000 0.433 6 c N -3.154 115.396 118.600 -0.084 0.000 2.422 6 c HA -0.195 nan 4.570 nan 0.000 0.279 6 c C 2.188 176.256 174.090 -0.036 0.000 1.305 6 c CA 2.763 59.064 56.329 -0.046 0.000 1.757 6 c CB -1.642 40.858 42.510 -0.016 0.000 1.962 6 c HN 0.409 8.606 8.230 -0.055 0.000 0.499 7 E N 0.844 121.036 120.200 -0.014 0.000 2.051 7 E HA -0.305 nan 4.350 nan 0.000 0.192 7 E C 1.809 178.442 176.600 0.056 0.000 0.991 7 E CA 2.984 59.416 56.400 0.053 0.000 0.799 7 E CB -0.375 29.391 29.700 0.110 0.000 0.748 7 E HN -0.476 7.850 8.360 -0.023 0.019 0.449 8 L N -0.602 120.594 121.223 -0.046 0.000 2.046 8 L HA -0.308 nan 4.340 nan 0.000 0.208 8 L C 1.509 178.243 176.870 -0.227 0.000 1.077 8 L CA 3.072 57.720 54.840 -0.321 0.000 0.747 8 L CB -0.514 41.183 42.059 -0.603 0.000 0.896 8 L HN -0.232 7.952 8.230 -0.078 0.000 0.432 9 A N -0.860 121.870 122.820 -0.149 0.000 1.883 9 A HA -0.405 nan 4.320 nan 0.000 0.217 9 A C 2.165 179.721 177.584 -0.048 0.000 1.186 9 A CA 3.359 55.353 52.037 -0.071 0.000 0.624 9 A CB -0.897 18.086 19.000 -0.028 0.000 0.822 9 A HN 0.034 8.019 8.150 -0.160 0.069 0.444 10 R N -3.104 117.375 120.500 -0.035 0.000 2.096 10 R HA -0.355 nan 4.340 nan 0.000 0.235 10 R C 2.597 178.881 176.300 -0.026 0.000 1.127 10 R CA 3.787 59.877 56.100 -0.017 0.000 0.968 10 R CB -0.123 30.176 30.300 -0.002 0.000 0.861 10 R HN -0.030 8.219 8.270 -0.035 0.000 0.440 11 T N 3.422 117.952 114.554 -0.040 0.000 2.708 11 T HA -0.216 nan 4.350 nan 0.000 0.266 11 T C 2.246 176.891 174.700 -0.091 0.000 1.037 11 T CA 4.897 66.969 62.100 -0.047 0.000 1.146 11 T CB -0.615 68.227 68.868 -0.043 0.000 0.865 11 T HN -0.304 7.837 8.240 -0.041 0.074 0.435 12 L N 0.350 121.495 121.223 -0.130 0.000 2.083 12 L HA -0.443 nan 4.340 nan 0.000 0.209 12 L C 1.525 178.330 176.870 -0.107 0.000 1.083 12 L CA 3.271 58.023 54.840 -0.146 0.000 0.752 12 L CB -0.632 41.342 42.059 -0.142 0.000 0.899 12 L HN 0.324 8.468 8.230 -0.144 0.000 0.433 13 K N -1.015 119.352 120.400 -0.056 0.000 2.097 13 K HA -0.336 nan 4.320 nan 0.000 0.205 13 K C 2.891 179.473 176.600 -0.029 0.000 1.050 13 K CA 3.204 59.476 56.287 -0.025 0.000 0.938 13 K CB -0.335 32.164 32.500 -0.001 0.000 0.718 13 K HN -0.342 7.878 8.250 -0.050 0.000 0.442 14 R N -0.556 119.924 120.500 -0.034 0.000 2.148 14 R HA -0.190 nan 4.340 nan 0.000 0.227 14 R C 1.652 177.928 176.300 -0.041 0.000 1.103 14 R CA 2.503 58.587 56.100 -0.027 0.000 0.983 14 R CB -0.001 30.288 30.300 -0.019 0.000 0.874 14 R HN -0.544 7.704 8.270 -0.037 0.000 0.451 15 L N -3.303 117.877 121.223 -0.071 0.000 2.612 15 L HA 0.146 nan 4.340 nan 0.000 0.230 15 L C -0.708 176.090 176.870 -0.121 0.000 1.140 15 L CA -0.389 54.392 54.840 -0.099 0.000 0.896 15 L CB -0.055 41.924 42.059 -0.133 0.000 1.065 15 L HN -0.552 7.508 8.230 -0.080 0.122 0.447 16 G N -1.271 107.481 108.800 -0.079 0.000 2.225 16 G HA2 -0.415 nan 3.960 nan 0.000 0.264 16 G HA3 -0.415 nan 3.960 nan 0.000 0.264 16 G C 0.069 174.939 174.900 -0.051 0.000 1.060 16 G CA 0.823 45.899 45.100 -0.040 0.000 0.833 16 G HN -0.312 7.740 8.290 -0.060 0.202 0.498 17 M N -2.791 116.737 119.600 -0.120 0.000 2.510 17 M HA -0.057 nan 4.480 nan 0.000 0.256 17 M C 0.085 176.468 176.300 0.139 0.000 1.132 17 M CA 0.159 55.352 55.300 -0.178 0.000 1.105 17 M CB 0.245 32.496 32.600 -0.583 0.000 1.375 17 M HN -0.661 7.554 8.290 -0.125 0.000 0.477 18 D N -0.404 120.071 120.400 0.124 0.000 2.349 18 D HA -0.164 nan 4.640 nan 0.000 0.266 18 D C 1.298 177.708 176.300 0.184 0.000 1.293 18 D CA 1.528 55.634 54.000 0.177 0.000 0.926 18 D CB -0.638 40.227 40.800 0.108 0.000 1.090 18 D HN -0.400 8.004 8.370 0.056 0.000 0.502 19 G N 5.459 114.390 108.800 0.218 0.000 2.157 19 G HA2 -0.413 nan 3.960 nan 0.000 0.248 19 G HA3 -0.413 nan 3.960 nan 0.000 0.248 19 G C -0.620 174.371 174.900 0.152 0.000 0.979 19 G CA 0.002 45.187 45.100 0.142 0.000 0.650 19 G HN 0.466 8.852 8.290 0.280 0.073 0.529 20 Y N 3.061 123.464 120.300 0.171 0.000 2.729 20 Y HA -0.312 nan 4.550 nan 0.000 0.331 20 Y C 0.127 176.100 175.900 0.122 0.000 1.208 20 Y CA 0.716 58.905 58.100 0.149 0.000 1.521 20 Y CB 0.238 38.809 38.460 0.185 0.000 1.233 20 Y HN -0.605 7.809 8.280 0.470 0.148 0.539 21 R N 6.034 126.226 120.500 -0.513 0.000 3.502 21 R HA -0.468 nan 4.340 nan 0.000 0.266 21 R C -0.046 176.166 176.300 -0.146 0.000 1.077 21 R CA 0.717 56.619 56.100 -0.330 0.000 0.718 21 R CB -2.864 27.262 30.300 -0.291 0.000 1.120 21 R HN 0.785 8.607 8.270 -0.747 0.000 0.457 22 G N -5.658 103.084 108.800 -0.097 0.000 2.184 22 G HA2 -0.376 nan 3.960 nan 0.000 0.264 22 G HA3 -0.376 nan 3.960 nan 0.000 0.264 22 G C -0.616 174.244 174.900 -0.066 0.000 0.975 22 G CA 0.092 45.152 45.100 -0.066 0.000 0.642 22 G HN -0.009 8.202 8.290 -0.097 0.021 0.536 23 I N 2.606 123.141 120.570 -0.059 0.000 2.304 23 I HA 0.093 nan 4.170 nan 0.000 0.291 23 I C -0.528 175.578 176.117 -0.018 0.000 1.018 23 I CA -1.219 59.974 61.300 -0.177 0.000 1.260 23 I CB 0.199 37.888 38.000 -0.517 0.000 1.390 23 I HN -0.236 7.796 8.210 0.008 0.183 0.475 24 S N 6.758 122.448 115.700 -0.016 0.000 2.579 24 S HA 0.045 nan 4.470 nan 0.000 0.275 24 S C 1.135 175.841 174.600 0.177 0.000 1.345 24 S CA -0.203 58.050 58.200 0.089 0.000 1.031 24 S CB 1.075 64.319 63.200 0.075 0.000 0.892 24 S HN 0.212 8.490 8.310 -0.053 0.000 0.529 25 L N 2.669 124.034 121.223 0.237 0.000 2.042 25 L HA -0.368 nan 4.340 nan 0.000 0.210 25 L C 1.030 178.046 176.870 0.243 0.000 1.076 25 L CA 3.256 58.270 54.840 0.290 0.000 0.749 25 L CB -0.421 41.742 42.059 0.175 0.000 0.893 25 L HN 0.335 8.951 8.230 0.182 -0.277 0.432 26 A N -3.322 119.607 122.820 0.182 0.000 1.972 26 A HA -0.377 nan 4.320 nan 0.000 0.219 26 A C 2.138 179.814 177.584 0.153 0.000 1.169 26 A CA 3.022 55.175 52.037 0.193 0.000 0.635 26 A CB -1.172 17.948 19.000 0.200 0.000 0.810 26 A HN 0.408 8.653 8.150 0.159 0.000 0.446 27 N N -1.125 117.640 118.700 0.109 0.000 2.216 27 N HA -0.219 nan 4.740 nan 0.000 0.183 27 N C 2.075 177.590 175.510 0.008 0.000 1.017 27 N CA 3.425 56.521 53.050 0.077 0.000 0.861 27 N CB -0.016 38.468 38.487 -0.006 0.000 0.986 27 N HN -0.530 7.780 8.380 0.096 0.128 0.428 28 W N 0.554 121.853 121.300 -0.001 0.000 2.363 28 W HA -0.286 nan 4.660 nan 0.000 0.296 28 W C 2.290 178.821 176.519 0.020 0.000 1.212 28 W CA 2.838 60.150 57.345 -0.055 0.000 1.260 28 W CB -0.026 29.395 29.460 -0.065 0.000 1.131 28 W HN -0.547 7.634 8.180 0.132 0.079 0.530 29 M N -1.361 118.388 119.600 0.247 0.000 2.099 29 M HA -0.363 nan 4.480 nan 0.000 0.262 29 M C 2.386 178.646 176.300 -0.067 0.000 1.067 29 M CA 2.361 57.754 55.300 0.155 0.000 1.124 29 M CB -1.226 31.475 32.600 0.169 0.000 1.353 29 M HN -0.016 8.427 8.290 0.256 0.000 0.410 30 c N 0.240 118.619 118.600 -0.368 0.000 2.413 30 c HA -0.300 nan 4.570 nan 0.000 0.276 30 c C 1.894 175.929 174.090 -0.092 0.000 1.248 30 c CA 4.221 60.142 56.329 -0.679 0.000 1.742 30 c CB -1.834 40.403 42.510 -0.455 0.000 2.017 30 c HN -0.141 7.963 8.230 -0.211 0.000 0.481 31 L N 0.841 122.096 121.223 0.053 0.000 1.994 31 L HA -0.346 nan 4.340 nan 0.000 0.208 31 L C 1.497 178.408 176.870 0.067 0.000 1.071 31 L CA 3.343 58.231 54.840 0.080 0.000 0.745 31 L CB -0.415 41.598 42.059 -0.076 0.000 0.892 31 L HN -0.091 8.175 8.230 0.060 0.000 0.431 32 A N -1.980 120.923 122.820 0.138 0.000 1.940 32 A HA -0.379 nan 4.320 nan 0.000 0.219 32 A C 2.058 179.552 177.584 -0.151 0.000 1.176 32 A CA 3.326 55.401 52.037 0.064 0.000 0.631 32 A CB -1.041 18.034 19.000 0.125 0.000 0.814 32 A HN 0.106 8.389 8.150 0.221 0.000 0.446 33 K N -1.011 119.205 120.400 -0.306 0.000 2.002 33 K HA -0.263 nan 4.320 nan 0.000 0.209 33 K C 2.719 178.914 176.600 -0.674 0.000 1.048 33 K CA 2.794 58.578 56.287 -0.838 0.000 0.930 33 K CB -0.170 31.881 32.500 -0.749 0.000 0.714 33 K HN -0.216 7.947 8.250 -0.121 0.015 0.438 34 W N -2.107 119.086 121.300 -0.177 0.000 2.467 34 W HA -0.199 nan 4.660 nan 0.000 0.275 34 W C 2.182 178.665 176.519 -0.061 0.000 1.239 34 W CA 1.967 59.254 57.345 -0.098 0.000 1.266 34 W CB 0.072 29.492 29.460 -0.066 0.000 1.112 34 W HN -0.282 7.798 8.180 -0.165 0.000 0.576 35 E N -1.302 118.959 120.200 0.102 0.000 2.051 35 E HA -0.125 nan 4.350 nan 0.000 0.189 35 E C 1.528 178.149 176.600 0.034 0.000 0.979 35 E CA 2.225 58.682 56.400 0.096 0.000 0.803 35 E CB 0.164 29.918 29.700 0.090 0.000 0.761 35 E HN -0.238 8.156 8.360 0.057 0.000 0.451 36 S N -5.411 110.258 115.700 -0.051 0.000 2.649 36 S HA 0.128 nan 4.470 nan 0.000 0.246 36 S C 0.710 175.234 174.600 -0.127 0.000 1.057 36 S CA 0.301 58.465 58.200 -0.060 0.000 1.051 36 S CB 2.949 66.125 63.200 -0.041 0.000 1.018 36 S HN -0.328 7.922 8.310 -0.100 0.000 0.569 37 G N 2.660 111.287 108.800 -0.289 0.000 2.160 37 G HA2 -0.346 nan 3.960 nan 0.000 0.244 37 G HA3 -0.346 nan 3.960 nan 0.000 0.244 37 G C -0.696 174.041 174.900 -0.271 0.000 1.022 37 G CA 0.450 45.307 45.100 -0.405 0.000 0.741 37 G HN -0.496 7.494 8.290 -0.346 0.093 0.508 38 Y N -6.969 113.284 120.300 -0.078 0.000 4.032 38 Y HA -0.524 nan 4.550 nan 0.000 0.230 38 Y C -1.856 174.068 175.900 0.041 0.000 1.202 38 Y CA 0.598 58.670 58.100 -0.046 0.000 1.878 38 Y CB -2.982 35.485 38.460 0.011 0.000 1.586 38 Y HN -0.398 7.692 8.280 -0.283 0.020 0.673 39 N N -0.247 118.515 118.700 0.104 0.000 2.444 39 N HA 0.343 nan 4.740 nan 0.000 0.262 39 N C 1.196 176.746 175.510 0.068 0.000 0.974 39 N CA -1.458 51.646 53.050 0.090 0.000 0.933 39 N CB 1.714 40.226 38.487 0.041 0.000 1.137 39 N HN -0.831 7.448 8.380 0.023 0.115 0.498 40 T N 3.144 117.759 114.554 0.101 0.000 3.035 40 T HA -0.027 nan 4.350 nan 0.000 0.268 40 T C 0.942 175.684 174.700 0.070 0.000 1.109 40 T CA 2.010 64.157 62.100 0.078 0.000 1.119 40 T CB 0.042 68.981 68.868 0.118 0.000 0.900 40 T HN 0.607 8.929 8.240 0.136 0.000 0.503 41 R N -0.127 120.410 120.500 0.062 0.000 2.334 41 R HA 0.070 nan 4.340 nan 0.000 0.216 41 R C 0.076 176.416 176.300 0.066 0.000 0.905 41 R CA -0.839 55.300 56.100 0.066 0.000 1.064 41 R CB -0.333 29.996 30.300 0.048 0.000 1.046 41 R HN -0.494 8.067 8.270 0.055 -0.258 0.508 42 A N 1.641 124.495 122.820 0.056 0.000 2.477 42 A HA 0.010 nan 4.320 nan 0.000 0.246 42 A C -1.555 176.055 177.584 0.043 0.000 1.078 42 A CA 1.133 53.196 52.037 0.043 0.000 0.770 42 A CB 1.208 20.227 19.000 0.032 0.000 1.011 42 A HN -0.723 7.400 8.150 0.053 0.059 0.494 43 T N -2.671 111.887 114.554 0.008 0.000 2.909 43 T HA 0.431 nan 4.350 nan 0.000 0.299 43 T C -1.506 173.164 174.700 -0.050 0.000 1.073 43 T CA -2.116 59.939 62.100 -0.074 0.000 0.999 43 T CB 2.657 71.462 68.868 -0.105 0.000 1.098 43 T HN -0.190 8.058 8.240 0.013 0.000 0.477 44 N N 3.031 121.683 118.700 -0.080 0.000 2.519 44 N HA 0.298 nan 4.740 nan 0.000 0.286 44 N C -1.808 173.706 175.510 0.007 0.000 1.079 44 N CA 0.074 53.120 53.050 -0.008 0.000 0.878 44 N CB 3.454 41.950 38.487 0.014 0.000 1.375 44 N HN 0.296 8.571 8.380 -0.177 0.000 0.514 45 Y N 5.137 125.396 120.300 -0.069 0.000 2.316 45 Y HA 0.129 nan 4.550 nan 0.000 0.331 45 Y C -0.971 174.916 175.900 -0.021 0.000 1.083 45 Y CA -0.534 57.533 58.100 -0.054 0.000 1.206 45 Y CB 0.951 39.389 38.460 -0.037 0.000 1.195 45 Y HN 0.380 8.757 8.280 0.162 0.000 0.497 46 N N 8.532 126.842 118.700 -0.650 0.000 2.678 46 N HA 0.156 nan 4.740 nan 0.000 0.231 46 N C -0.755 174.271 175.510 -0.806 0.000 1.038 46 N CA -0.712 52.040 53.050 -0.496 0.000 0.932 46 N CB -0.451 37.876 38.487 -0.267 0.000 1.176 46 N HN 0.523 8.475 8.380 -0.712 0.000 0.511 47 A N 4.029 126.475 122.820 -0.623 0.000 2.024 47 A HA -0.246 nan 4.320 nan 0.000 0.220 47 A C 1.099 178.572 177.584 -0.185 0.000 1.164 47 A CA 2.730 54.562 52.037 -0.341 0.000 0.643 47 A CB -0.452 18.556 19.000 0.012 0.000 0.806 47 A HN 0.018 7.947 8.150 -0.368 0.000 0.451 48 G N -1.630 107.074 108.800 -0.161 0.000 2.418 48 G HA2 -0.254 nan 3.960 nan 0.000 0.217 48 G HA3 -0.254 nan 3.960 nan 0.000 0.217 48 G C 0.550 175.399 174.900 -0.085 0.000 1.158 48 G CA 0.610 45.657 45.100 -0.089 0.000 0.771 48 G HN 0.306 8.460 8.290 -0.179 0.029 0.545 49 D N -2.107 118.216 120.400 -0.128 0.000 2.527 49 D HA 0.040 nan 4.640 nan 0.000 0.224 49 D C -0.279 175.960 176.300 -0.102 0.000 1.217 49 D CA -1.207 52.737 54.000 -0.093 0.000 0.819 49 D CB 1.087 41.842 40.800 -0.075 0.000 1.061 49 D HN -0.713 7.542 8.370 -0.191 0.000 0.515 50 R N -3.662 116.733 120.500 -0.174 0.000 3.776 50 R HA -0.500 nan 4.340 nan 0.000 0.312 50 R C -1.313 174.975 176.300 -0.021 0.000 1.181 50 R CA 1.120 57.175 56.100 -0.075 0.000 0.836 50 R CB -2.692 27.655 30.300 0.078 0.000 1.324 50 R HN 0.274 8.379 8.270 -0.275 0.000 0.501 51 S N -2.864 112.751 115.700 -0.141 0.000 2.681 51 S HA 0.737 nan 4.470 nan 0.000 0.299 51 S C -1.051 173.530 174.600 -0.032 0.000 1.113 51 S CA -1.538 56.641 58.200 -0.035 0.000 1.013 51 S CB 3.215 66.376 63.200 -0.065 0.000 1.076 51 S HN -0.680 7.643 8.310 -0.247 -0.160 0.534 52 T N 1.537 116.128 114.554 0.062 0.000 2.893 52 T HA 0.482 nan 4.350 nan 0.000 0.293 52 T C -1.957 172.664 174.700 -0.132 0.000 1.027 52 T CA -0.037 62.025 62.100 -0.064 0.000 0.988 52 T CB 2.816 71.579 68.868 -0.175 0.000 1.043 52 T HN 0.412 8.734 8.240 0.137 0.000 0.461 53 D N 4.285 124.583 120.400 -0.170 0.000 2.198 53 D HA 0.603 nan 4.640 nan 0.000 0.245 53 D C -1.076 175.117 176.300 -0.178 0.000 1.079 53 D CA -1.029 52.963 54.000 -0.012 0.000 0.854 53 D CB 2.005 42.852 40.800 0.079 0.000 1.148 53 D HN 0.538 8.705 8.370 -0.159 0.108 0.456 54 Y N 1.259 121.665 120.300 0.176 0.000 2.376 54 Y HA 0.419 nan 4.550 nan 0.000 0.340 54 Y C -0.037 175.947 175.900 0.140 0.000 0.965 54 Y CA -0.911 57.277 58.100 0.146 0.000 1.078 54 Y CB 2.788 41.331 38.460 0.137 0.000 1.193 54 Y HN 0.485 8.944 8.280 0.399 0.061 0.452 55 G N 4.479 113.423 108.800 0.240 0.000 2.693 55 G HA2 -0.437 nan 3.960 nan 0.000 0.226 55 G HA3 -0.437 nan 3.960 nan 0.000 0.226 55 G C 0.108 175.039 174.900 0.053 0.000 1.354 55 G CA -0.020 45.165 45.100 0.142 0.000 0.873 55 G HN 0.633 9.049 8.290 0.210 0.000 0.562 56 I N 1.157 121.680 120.570 -0.078 0.000 2.335 56 I HA -0.318 nan 4.170 nan 0.000 0.251 56 I C 0.432 176.348 176.117 -0.335 0.000 1.129 56 I CA 2.800 63.938 61.300 -0.269 0.000 1.402 56 I CB 0.214 37.929 38.000 -0.475 0.000 1.069 56 I HN 0.544 8.712 8.210 -0.070 0.000 0.424 57 F N -3.625 116.356 119.950 0.051 0.000 2.695 57 F HA 0.145 nan 4.527 nan 0.000 0.303 57 F C -1.294 174.620 175.800 0.191 0.000 1.091 57 F CA -1.859 56.152 58.000 0.018 0.000 1.300 57 F CB -0.273 38.741 39.000 0.024 0.000 1.071 57 F HN -0.281 7.972 8.300 -0.048 0.018 0.578 58 Q N -3.802 116.194 119.800 0.327 0.000 2.443 58 Q HA -0.458 nan 4.340 nan 0.000 0.337 58 Q C -0.518 175.762 176.000 0.466 0.000 1.401 58 Q CA 1.130 57.134 55.803 0.334 0.000 0.943 58 Q CB -2.696 26.205 28.738 0.272 0.000 1.177 58 Q HN -0.359 7.841 8.270 0.216 0.199 0.394 59 I N -0.599 120.254 120.570 0.472 0.000 2.471 59 I HA -0.126 nan 4.170 nan 0.000 0.286 59 I C -0.448 175.946 176.117 0.462 0.000 1.079 59 I CA 0.326 61.897 61.300 0.452 0.000 1.398 59 I CB 0.708 38.938 38.000 0.385 0.000 1.403 59 I HN -0.418 8.053 8.210 0.435 0.000 0.530 60 N N 7.179 126.171 118.700 0.487 0.000 2.514 60 N HA 0.074 nan 4.740 nan 0.000 0.277 60 N C 0.915 176.647 175.510 0.370 0.000 1.126 60 N CA 0.416 53.709 53.050 0.406 0.000 0.978 60 N CB 1.402 40.092 38.487 0.337 0.000 1.106 60 N HN 0.256 8.941 8.380 0.507 0.000 0.461 61 S N 6.196 122.065 115.700 0.283 0.000 2.515 61 S HA -0.196 nan 4.470 nan 0.000 0.231 61 S C 1.088 175.665 174.600 -0.039 0.000 0.987 61 S CA 2.308 60.622 58.200 0.190 0.000 0.936 61 S CB 0.179 63.557 63.200 0.297 0.000 0.766 61 S HN 0.490 8.975 8.310 0.292 0.000 0.528 62 R N 0.330 120.703 120.500 -0.212 0.000 2.148 62 R HA -0.234 nan 4.340 nan 0.000 0.227 62 R C 1.018 176.831 176.300 -0.812 0.000 1.103 62 R CA 2.945 58.700 56.100 -0.575 0.000 0.983 62 R CB 0.520 30.301 30.300 -0.865 0.000 0.874 62 R HN -0.232 8.243 8.270 -0.124 -0.280 0.451 63 Y N -5.279 114.808 120.300 -0.356 0.000 2.652 63 Y HA 0.141 nan 4.550 nan 0.000 0.274 63 Y C 1.802 177.222 175.900 -0.800 0.000 1.148 63 Y CA 1.506 59.167 58.100 -0.730 0.000 1.219 63 Y CB 1.338 39.036 38.460 -1.270 0.000 1.337 63 Y HN -0.759 7.268 8.280 -0.380 0.025 0.490 64 W N -2.202 119.178 121.300 0.134 0.000 2.588 64 W HA 0.121 nan 4.660 nan 0.000 0.277 64 W C -0.285 176.248 176.519 0.024 0.000 1.221 64 W CA 2.232 59.616 57.345 0.064 0.000 1.355 64 W CB 1.608 31.116 29.460 0.081 0.000 1.083 64 W HN -0.357 7.721 8.180 -0.171 0.000 0.581 65 c N -6.426 112.289 118.600 0.191 0.000 3.080 65 c HA 0.631 nan 4.570 nan 0.000 0.307 65 c C -1.910 172.195 174.090 0.025 0.000 1.311 65 c CA -3.220 53.162 56.329 0.089 0.000 1.533 65 c CB 3.227 45.770 42.510 0.055 0.000 1.970 65 c HN -0.789 7.553 8.230 0.187 0.000 0.467 66 N N 1.021 119.718 118.700 -0.005 0.000 2.408 66 N HA 0.156 nan 4.740 nan 0.000 0.280 66 N C -0.447 175.039 175.510 -0.040 0.000 1.002 66 N CA -0.760 52.283 53.050 -0.011 0.000 0.907 66 N CB 2.370 40.860 38.487 0.005 0.000 1.161 66 N HN 0.408 8.786 8.380 -0.003 0.000 0.488 67 D N 5.023 125.417 120.400 -0.009 0.000 2.503 67 D HA 0.093 nan 4.640 nan 0.000 0.218 67 D C 1.266 177.585 176.300 0.032 0.000 1.183 67 D CA -1.315 52.687 54.000 0.003 0.000 0.827 67 D CB 0.205 41.046 40.800 0.068 0.000 1.034 67 D HN 0.422 8.802 8.370 0.017 0.000 0.510 68 G N 1.814 110.627 108.800 0.022 0.000 2.353 68 G HA2 -0.396 nan 3.960 nan 0.000 0.258 68 G HA3 -0.396 nan 3.960 nan 0.000 0.258 68 G C 0.354 175.271 174.900 0.029 0.000 1.013 68 G CA 1.668 46.780 45.100 0.021 0.000 0.622 68 G HN 0.138 8.707 8.290 0.014 -0.270 0.535 69 K N -0.498 119.931 120.400 0.049 0.000 2.358 69 K HA 0.161 nan 4.320 nan 0.000 0.197 69 K C 0.032 176.671 176.600 0.064 0.000 1.025 69 K CA -0.123 56.197 56.287 0.055 0.000 1.104 69 K CB 0.931 33.470 32.500 0.065 0.000 0.855 69 K HN -0.554 7.754 8.250 0.065 -0.019 0.531 70 T N 5.073 119.659 114.554 0.054 0.000 2.743 70 T HA 0.433 nan 4.350 nan 0.000 0.293 70 T C -2.355 172.340 174.700 -0.008 0.000 0.945 70 T CA -1.203 60.915 62.100 0.031 0.000 1.030 70 T CB 0.078 68.957 68.868 0.018 0.000 0.912 70 T HN -0.656 7.705 8.240 0.048 -0.092 0.483 71 P HA 0.009 nan 4.420 nan 0.000 0.271 71 P C 0.490 177.758 177.300 -0.053 0.000 1.216 71 P CA -0.042 63.044 63.100 -0.024 0.000 0.771 71 P CB 0.436 32.128 31.700 -0.014 0.000 0.864 72 G N 2.590 111.362 108.800 -0.046 0.000 2.395 72 G HA2 -0.400 nan 3.960 nan 0.000 0.300 72 G HA3 -0.400 nan 3.960 nan 0.000 0.300 72 G C -0.951 173.888 174.900 -0.101 0.000 0.998 72 G CA 0.324 45.389 45.100 -0.059 0.000 1.046 72 G HN 0.489 8.760 8.290 -0.031 0.000 0.513 73 A N -2.088 120.669 122.820 -0.105 0.000 2.294 73 A HA 0.751 nan 4.320 nan 0.000 0.330 73 A C -1.023 176.490 177.584 -0.118 0.000 1.133 73 A CA -1.228 50.712 52.037 -0.161 0.000 0.836 73 A CB 2.281 21.195 19.000 -0.144 0.000 1.190 73 A HN -0.525 7.582 8.150 -0.072 0.000 0.492 74 V N -5.021 114.803 119.914 -0.150 0.000 3.166 74 V HA 0.301 nan 4.120 nan 0.000 0.317 74 V C -1.863 174.173 176.094 -0.096 0.000 1.136 74 V CA -2.033 60.210 62.300 -0.095 0.000 1.035 74 V CB 1.954 33.727 31.823 -0.084 0.000 1.110 74 V HN 0.700 8.636 8.190 -0.236 0.113 0.450 75 N N -0.301 118.370 118.700 -0.049 0.000 2.752 75 N HA 0.156 nan 4.740 nan 0.000 0.260 75 N C 0.280 175.747 175.510 -0.073 0.000 1.562 75 N CA -0.473 52.566 53.050 -0.017 0.000 0.788 75 N CB 0.005 38.521 38.487 0.047 0.000 1.192 75 N HN -0.246 8.120 8.380 -0.024 0.000 0.503 76 A N 1.921 124.660 122.820 -0.135 0.000 1.972 76 A HA -0.116 nan 4.320 nan 0.000 0.219 76 A C 0.994 178.373 177.584 -0.341 0.000 1.169 76 A CA 2.725 54.640 52.037 -0.203 0.000 0.635 76 A CB -0.001 18.941 19.000 -0.098 0.000 0.810 76 A HN 0.809 8.754 8.150 -0.157 0.111 0.446 77 c N -5.686 112.869 118.600 -0.075 0.000 2.562 77 c HA -0.079 nan 4.570 nan 0.000 0.266 77 c C -0.556 173.488 174.090 -0.077 0.000 1.382 77 c CA 0.077 56.377 56.329 -0.050 0.000 1.742 77 c CB -1.669 40.913 42.510 0.120 0.000 1.812 77 c HN -0.532 7.623 8.230 0.083 0.125 0.559 78 H N -2.437 116.687 119.070 0.090 0.000 2.677 78 H HA -0.374 nan 4.556 nan 0.000 0.321 78 H C -1.223 174.131 175.328 0.043 0.000 1.171 78 H CA 0.784 56.863 56.048 0.053 0.000 1.139 78 H CB -2.982 26.807 29.762 0.044 0.000 1.515 78 H HN -0.242 7.812 8.280 -0.222 0.094 0.423 79 L N -3.245 118.046 121.223 0.114 0.000 2.393 79 L HA 0.347 nan 4.340 nan 0.000 0.260 79 L C -0.985 175.901 176.870 0.027 0.000 1.002 79 L CA -1.810 53.071 54.840 0.067 0.000 0.818 79 L CB 4.704 46.798 42.059 0.058 0.000 1.369 79 L HN -0.323 8.293 8.230 0.095 -0.329 0.412 80 S N 0.150 115.850 115.700 -0.001 0.000 2.580 80 S HA 0.116 nan 4.470 nan 0.000 0.274 80 S C 1.453 175.990 174.600 -0.106 0.000 1.329 80 S CA -0.480 57.694 58.200 -0.044 0.000 1.036 80 S CB 0.842 64.020 63.200 -0.035 0.000 0.919 80 S HN -0.151 8.164 8.310 0.009 0.000 0.515 81 c N 7.589 126.051 118.600 -0.230 0.000 2.419 81 c HA -0.156 nan 4.570 nan 0.000 0.283 81 c C 2.300 176.150 174.090 -0.400 0.000 1.373 81 c CA 2.524 58.557 56.329 -0.494 0.000 1.781 81 c CB -2.213 39.603 42.510 -1.157 0.000 1.886 81 c HN 0.747 8.852 8.230 -0.208 0.000 0.520 82 S N 1.170 116.740 115.700 -0.218 0.000 2.400 82 S HA -0.280 nan 4.470 nan 0.000 0.232 82 S C 1.277 175.855 174.600 -0.036 0.000 1.025 82 S CA 3.096 61.242 58.200 -0.089 0.000 0.993 82 S CB -0.418 62.756 63.200 -0.044 0.000 0.808 82 S HN -0.311 7.845 8.310 -0.188 0.041 0.478 83 A N 0.485 123.284 122.820 -0.035 0.000 2.070 83 A HA -0.146 nan 4.320 nan 0.000 0.220 83 A C 1.812 179.410 177.584 0.024 0.000 1.159 83 A CA 2.472 54.510 52.037 0.002 0.000 0.656 83 A CB -0.569 18.436 19.000 0.009 0.000 0.800 83 A HN -0.380 7.611 8.150 -0.055 0.126 0.453 84 L N -4.409 116.828 121.223 0.024 0.000 2.627 84 L HA -0.057 nan 4.340 nan 0.000 0.232 84 L C -0.416 176.519 176.870 0.108 0.000 1.150 84 L CA 0.321 55.210 54.840 0.082 0.000 0.917 84 L CB -0.543 41.595 42.059 0.130 0.000 1.104 84 L HN -0.607 7.447 8.230 -0.025 0.161 0.445 85 L N -4.716 116.558 121.223 0.084 0.000 2.959 85 L HA 0.218 nan 4.340 nan 0.000 0.259 85 L C -0.099 176.810 176.870 0.064 0.000 1.185 85 L CA -1.275 53.624 54.840 0.098 0.000 0.998 85 L CB -0.093 42.038 42.059 0.120 0.000 1.337 85 L HN -0.549 7.535 8.230 0.054 0.178 0.555 86 Q N 0.034 119.865 119.800 0.052 0.000 2.382 86 Q HA -0.088 nan 4.340 nan 0.000 0.229 86 Q C -0.301 175.726 176.000 0.045 0.000 1.006 86 Q CA 0.186 56.013 55.803 0.039 0.000 0.916 86 Q CB 0.718 29.475 28.738 0.032 0.000 1.235 86 Q HN -0.885 7.353 8.270 0.053 0.064 0.512 87 D N -0.769 119.646 120.400 0.026 0.000 2.194 87 D HA -0.076 nan 4.640 nan 0.000 0.204 87 D C -0.292 176.041 176.300 0.055 0.000 0.964 87 D CA 1.663 55.670 54.000 0.012 0.000 0.846 87 D CB 0.016 40.791 40.800 -0.042 0.000 0.962 87 D HN 0.342 8.721 8.370 0.014 0.000 0.490 88 N N -1.599 117.130 118.700 0.048 0.000 2.411 88 N HA -0.050 nan 4.740 nan 0.000 0.259 88 N C 0.429 175.981 175.510 0.070 0.000 1.103 88 N CA -0.397 52.690 53.050 0.062 0.000 0.954 88 N CB 0.216 38.723 38.487 0.032 0.000 1.085 88 N HN -0.346 8.035 8.380 0.030 0.018 0.485 89 I N 0.302 120.926 120.570 0.090 0.000 3.749 89 I HA 0.238 nan 4.170 nan 0.000 0.314 89 I C 0.056 176.178 176.117 0.008 0.000 1.267 89 I CA -0.575 60.746 61.300 0.034 0.000 1.169 89 I CB -0.797 37.181 38.000 -0.037 0.000 1.009 89 I HN 0.234 8.527 8.210 0.139 0.000 0.444 90 A N 2.374 125.200 122.820 0.009 0.000 1.883 90 A HA -0.422 nan 4.320 nan 0.000 0.217 90 A C 1.492 179.070 177.584 -0.010 0.000 1.186 90 A CA 3.777 55.808 52.037 -0.011 0.000 0.624 90 A CB -0.845 18.151 19.000 -0.006 0.000 0.822 90 A HN -0.253 8.096 8.150 0.022 -0.186 0.444 91 D N -1.508 118.899 120.400 0.011 0.000 2.144 91 D HA -0.250 nan 4.640 nan 0.000 0.200 91 D C 1.815 178.137 176.300 0.037 0.000 0.978 91 D CA 3.137 57.149 54.000 0.020 0.000 0.833 91 D CB -0.518 40.300 40.800 0.030 0.000 0.961 91 D HN 0.184 8.564 8.370 0.017 0.000 0.470 92 A N -0.306 122.551 122.820 0.060 0.000 1.933 92 A HA -0.194 nan 4.320 nan 0.000 0.218 92 A C 2.221 179.894 177.584 0.150 0.000 1.175 92 A CA 2.866 54.981 52.037 0.131 0.000 0.628 92 A CB -0.466 18.605 19.000 0.119 0.000 0.814 92 A HN -0.074 8.104 8.150 0.047 0.000 0.444 93 V N -0.831 119.120 119.914 0.062 0.000 2.307 93 V HA -0.433 nan 4.120 nan 0.000 0.245 93 V C 1.865 177.838 176.094 -0.201 0.000 1.045 93 V CA 4.307 66.556 62.300 -0.086 0.000 1.024 93 V CB -1.020 30.720 31.823 -0.138 0.000 0.651 93 V HN 0.104 8.309 8.190 0.038 0.008 0.449 94 A N -1.370 121.375 122.820 -0.125 0.000 1.972 94 A HA -0.333 nan 4.320 nan 0.000 0.219 94 A C 1.864 179.387 177.584 -0.102 0.000 1.169 94 A CA 3.318 55.280 52.037 -0.126 0.000 0.635 94 A CB -0.877 18.088 19.000 -0.059 0.000 0.810 94 A HN -0.070 8.035 8.150 -0.075 0.000 0.446 95 c N -2.155 116.415 118.600 -0.050 0.000 2.466 95 c HA -0.238 nan 4.570 nan 0.000 0.278 95 c C 1.665 175.686 174.090 -0.114 0.000 1.288 95 c CA 2.375 58.688 56.329 -0.027 0.000 1.722 95 c CB -2.024 40.519 42.510 0.056 0.000 2.017 95 c HN -0.171 8.037 8.230 -0.020 0.011 0.488 96 A N 0.558 123.302 122.820 -0.126 0.000 1.933 96 A HA -0.377 nan 4.320 nan 0.000 0.218 96 A C 1.782 179.285 177.584 -0.134 0.000 1.175 96 A CA 3.431 55.376 52.037 -0.152 0.000 0.628 96 A CB -0.834 17.823 19.000 -0.573 0.000 0.814 96 A HN 0.168 8.263 8.150 -0.092 0.000 0.444 97 K N -2.236 117.999 120.400 -0.275 0.000 2.097 97 K HA -0.352 nan 4.320 nan 0.000 0.206 97 K C 2.400 179.000 176.600 0.000 0.000 1.049 97 K CA 3.086 59.214 56.287 -0.265 0.000 0.933 97 K CB -0.099 32.012 32.500 -0.648 0.000 0.717 97 K HN -0.150 7.893 8.250 -0.334 0.007 0.442 98 R N -0.754 119.706 120.500 -0.066 0.000 2.081 98 R HA -0.220 nan 4.340 nan 0.000 0.235 98 R C 2.825 179.046 176.300 -0.132 0.000 1.131 98 R CA 2.587 58.677 56.100 -0.017 0.000 0.960 98 R CB -0.825 29.489 30.300 0.022 0.000 0.856 98 R HN -0.690 7.407 8.270 -0.113 0.105 0.436 99 V N -0.197 119.439 119.914 -0.464 0.000 2.287 99 V HA -0.347 nan 4.120 nan 0.000 0.248 99 V C 2.160 178.032 176.094 -0.370 0.000 1.053 99 V CA 4.238 65.986 62.300 -0.920 0.000 1.027 99 V CB -0.508 30.588 31.823 -1.213 0.000 0.646 99 V HN -0.052 7.819 8.190 -0.407 0.075 0.447 100 V N -6.414 113.443 119.914 -0.095 0.000 3.510 100 V HA -0.129 nan 4.120 nan 0.000 0.270 100 V C 1.214 177.327 176.094 0.031 0.000 1.201 100 V CA 1.968 64.275 62.300 0.011 0.000 1.166 100 V CB -1.393 30.532 31.823 0.169 0.000 0.825 100 V HN -0.394 7.793 8.190 -0.005 0.000 0.484 101 R N -1.689 118.845 120.500 0.055 0.000 2.307 101 R HA -0.109 nan 4.340 nan 0.000 0.199 101 R C 0.060 176.376 176.300 0.027 0.000 1.000 101 R CA 1.018 57.151 56.100 0.055 0.000 1.023 101 R CB 0.018 30.375 30.300 0.095 0.000 0.908 101 R HN -0.569 7.546 8.270 0.043 0.181 0.473 102 D N -1.018 119.395 120.400 0.021 0.000 2.354 102 D HA 0.286 nan 4.640 nan 0.000 0.247 102 D C -0.107 176.180 176.300 -0.022 0.000 1.138 102 D CA -1.579 52.435 54.000 0.022 0.000 0.958 102 D CB 0.501 41.340 40.800 0.066 0.000 1.144 102 D HN -0.890 7.416 8.370 0.001 0.064 0.458 103 P HA -0.261 nan 4.420 nan 0.000 0.216 103 P C 0.280 177.546 177.300 -0.057 0.000 1.154 103 P CA 2.124 65.200 63.100 -0.040 0.000 0.865 103 P CB -0.060 31.620 31.700 -0.034 0.000 0.789 104 Q N -1.581 118.179 119.800 -0.066 0.000 2.226 104 Q HA -0.124 nan 4.340 nan 0.000 0.204 104 Q C 1.044 176.971 176.000 -0.121 0.000 0.975 104 Q CA 1.023 56.776 55.803 -0.083 0.000 0.866 104 Q CB 0.349 29.033 28.738 -0.089 0.000 0.915 104 Q HN 0.136 8.369 8.270 -0.060 0.000 0.440 105 G N -1.418 107.304 108.800 -0.130 0.000 2.550 105 G HA2 -0.480 nan 3.960 nan 0.000 0.277 105 G HA3 -0.480 nan 3.960 nan 0.000 0.277 105 G C 0.326 175.093 174.900 -0.220 0.000 1.190 105 G CA 0.756 45.757 45.100 -0.165 0.000 0.971 105 G HN -0.544 7.653 8.290 -0.104 0.030 0.559 106 V N 4.462 124.153 119.914 -0.371 0.000 2.913 106 V HA -0.178 nan 4.120 nan 0.000 0.260 106 V C 1.763 177.638 176.094 -0.365 0.000 1.098 106 V CA 2.020 64.023 62.300 -0.496 0.000 1.121 106 V CB -0.400 30.744 31.823 -1.131 0.000 0.714 106 V HN 0.389 8.325 8.190 -0.423 0.000 0.487 107 R N -0.773 119.548 120.500 -0.298 0.000 2.328 107 R HA -0.288 nan 4.340 nan 0.000 0.207 107 R C 1.845 178.158 176.300 0.022 0.000 1.056 107 R CA 2.301 58.382 56.100 -0.031 0.000 1.016 107 R CB -0.751 29.550 30.300 0.001 0.000 0.872 107 R HN -0.339 7.691 8.270 -0.324 0.047 0.471 108 A N 0.046 122.806 122.820 -0.100 0.000 1.978 108 A HA -0.182 nan 4.320 nan 0.000 0.220 108 A C 0.190 177.670 177.584 -0.174 0.000 1.170 108 A CA 1.876 53.770 52.037 -0.238 0.000 0.636 108 A CB -0.210 18.448 19.000 -0.569 0.000 0.810 108 A HN -0.453 7.534 8.150 -0.150 0.073 0.448 109 W N -2.121 119.193 121.300 0.024 0.000 2.316 109 W HA 0.035 nan 4.660 nan 0.000 0.308 109 W C 1.080 177.685 176.519 0.144 0.000 1.106 109 W CA 0.154 57.557 57.345 0.096 0.000 1.262 109 W CB 0.256 29.782 29.460 0.110 0.000 1.233 109 W HN -0.624 7.742 8.180 0.353 0.025 0.447 110 V N 6.445 126.539 119.914 0.301 0.000 2.407 110 V HA -0.481 nan 4.120 nan 0.000 0.248 110 V C 1.169 177.380 176.094 0.194 0.000 1.055 110 V CA 3.867 66.292 62.300 0.208 0.000 1.049 110 V CB -0.704 31.199 31.823 0.133 0.000 0.662 110 V HN 0.727 9.075 8.190 0.263 0.000 0.455 111 A N -1.040 121.916 122.820 0.227 0.000 1.978 111 A HA -0.266 nan 4.320 nan 0.000 0.220 111 A C 1.248 178.891 177.584 0.099 0.000 1.170 111 A CA 2.971 55.090 52.037 0.138 0.000 0.636 111 A CB -0.730 18.385 19.000 0.192 0.000 0.810 111 A HN 0.061 8.375 8.150 0.289 0.010 0.448 112 W N -1.491 119.840 121.300 0.052 0.000 2.388 112 W HA -0.377 nan 4.660 nan 0.000 0.294 112 W C 1.275 177.770 176.519 -0.041 0.000 1.212 112 W CA 4.464 61.803 57.345 -0.011 0.000 1.271 112 W CB 0.137 29.602 29.460 0.007 0.000 1.126 112 W HN -0.402 7.929 8.180 0.462 0.126 0.535 113 R N -2.690 117.862 120.500 0.086 0.000 2.075 113 R HA -0.400 nan 4.340 nan 0.000 0.232 113 R C 1.975 178.127 176.300 -0.246 0.000 1.126 113 R CA 3.548 59.585 56.100 -0.104 0.000 0.963 113 R CB -0.575 29.779 30.300 0.090 0.000 0.858 113 R HN -0.592 7.768 8.270 0.301 0.090 0.435 114 N N -2.330 116.256 118.700 -0.190 0.000 2.171 114 N HA -0.111 nan 4.740 nan 0.000 0.184 114 N C 1.324 176.617 175.510 -0.363 0.000 1.021 114 N CA 2.687 55.597 53.050 -0.233 0.000 0.854 114 N CB 0.406 38.781 38.487 -0.186 0.000 0.994 114 N HN -0.382 7.936 8.380 -0.103 0.000 0.426 115 R N -3.837 116.372 120.500 -0.484 0.000 2.476 115 R HA 0.441 nan 4.340 nan 0.000 0.276 115 R C 0.659 176.662 176.300 -0.495 0.000 0.941 115 R CA 0.274 55.992 56.100 -0.636 0.000 1.088 115 R CB -0.104 29.409 30.300 -1.311 0.000 1.216 115 R HN -0.016 7.998 8.270 -0.426 0.000 0.533 116 c N -1.553 116.684 118.600 -0.605 0.000 2.683 116 c HA 0.260 nan 4.570 nan 0.000 0.491 116 c C -0.728 172.888 174.090 -0.791 0.000 1.342 116 c CA 0.304 56.253 56.329 -0.633 0.000 2.476 116 c CB 1.676 43.697 42.510 -0.816 0.000 3.150 116 c HN 0.059 7.861 8.230 -0.713 0.000 0.551 117 Q N 2.377 121.393 119.800 -1.306 0.000 2.283 117 Q HA -0.373 nan 4.340 nan 0.000 0.301 117 Q C -1.254 174.488 176.000 -0.429 0.000 1.063 117 Q CA 2.108 57.279 55.803 -1.053 0.000 0.952 117 Q CB 0.491 28.620 28.738 -1.015 0.000 1.166 117 Q HN -0.177 7.195 8.270 -1.497 0.000 0.381 118 N N 0.368 118.932 118.700 -0.227 0.000 2.714 118 N HA -0.395 nan 4.740 nan 0.000 0.250 118 N C -0.825 174.625 175.510 -0.100 0.000 1.117 118 N CA 1.110 54.092 53.050 -0.113 0.000 0.719 118 N CB -0.666 37.765 38.487 -0.093 0.000 1.081 118 N HN 0.381 8.655 8.380 -0.176 0.000 0.557 119 R N -1.793 118.642 120.500 -0.109 0.000 2.923 119 R HA 0.221 nan 4.340 nan 0.000 0.252 119 R C -1.192 175.108 176.300 -0.000 0.000 1.130 119 R CA -1.838 54.226 56.100 -0.059 0.000 1.043 119 R CB 1.831 32.087 30.300 -0.073 0.000 1.205 119 R HN -0.570 7.573 8.270 -0.146 0.039 0.495 120 D N 1.435 121.848 120.400 0.021 0.000 2.374 120 D HA 0.078 nan 4.640 nan 0.000 0.240 120 D C 0.799 177.157 176.300 0.097 0.000 1.229 120 D CA -0.240 53.786 54.000 0.043 0.000 0.895 120 D CB -0.234 40.578 40.800 0.020 0.000 1.046 120 D HN 0.127 8.503 8.370 0.010 0.000 0.498 121 V N 0.109 120.117 119.914 0.155 0.000 3.647 121 V HA 0.303 nan 4.120 nan 0.000 0.279 121 V C 1.183 177.449 176.094 0.286 0.000 1.314 121 V CA 0.059 62.556 62.300 0.327 0.000 1.125 121 V CB -0.738 31.275 31.823 0.318 0.000 0.907 121 V HN -0.091 8.171 8.190 0.120 0.000 0.434 122 R N 1.272 121.856 120.500 0.139 0.000 2.159 122 R HA -0.392 nan 4.340 nan 0.000 0.237 122 R C 1.570 177.910 176.300 0.066 0.000 1.131 122 R CA 3.148 59.309 56.100 0.102 0.000 0.982 122 R CB -0.722 29.614 30.300 0.060 0.000 0.868 122 R HN -0.306 8.168 8.270 0.106 -0.140 0.453 123 Q N -0.449 119.339 119.800 -0.021 0.000 2.181 123 Q HA -0.259 nan 4.340 nan 0.000 0.205 123 Q C 2.137 178.052 176.000 -0.142 0.000 0.980 123 Q CA 2.473 58.197 55.803 -0.132 0.000 0.862 123 Q CB -1.012 27.570 28.738 -0.260 0.000 0.905 123 Q HN 0.130 8.352 8.270 -0.020 0.036 0.429 124 Y N -2.111 118.240 120.300 0.084 0.000 2.352 124 Y HA -0.215 nan 4.550 nan 0.000 0.292 124 Y C 1.934 177.874 175.900 0.067 0.000 1.136 124 Y CA 2.875 61.034 58.100 0.099 0.000 1.227 124 Y CB 0.456 39.000 38.460 0.140 0.000 0.991 124 Y HN -0.344 7.955 8.280 0.073 0.024 0.545 125 V N -7.154 112.869 119.914 0.181 0.000 3.528 125 V HA 0.208 nan 4.120 nan 0.000 0.294 125 V C -0.227 175.905 176.094 0.064 0.000 1.404 125 V CA -1.364 61.003 62.300 0.112 0.000 1.065 125 V CB -0.008 31.884 31.823 0.115 0.000 0.904 125 V HN -0.628 7.642 8.190 0.181 0.028 0.435 126 Q N 2.788 122.617 119.800 0.047 0.000 2.274 126 Q HA -0.072 nan 4.340 nan 0.000 0.280 126 Q C 1.545 177.555 176.000 0.017 0.000 1.047 126 Q CA 0.817 56.635 55.803 0.025 0.000 0.907 126 Q CB -0.560 28.183 28.738 0.009 0.000 1.171 126 Q HN -0.474 7.714 8.270 0.049 0.111 0.381 127 G N 2.391 111.201 108.800 0.016 0.000 2.162 127 G HA2 -0.369 nan 3.960 nan 0.000 0.260 127 G HA3 -0.369 nan 3.960 nan 0.000 0.260 127 G C 0.139 175.045 174.900 0.011 0.000 0.976 127 G CA 0.614 45.721 45.100 0.011 0.000 0.655 127 G HN 0.656 8.957 8.290 0.019 0.000 0.533 128 c N -0.177 118.432 118.600 0.015 0.000 2.696 128 c HA 0.158 nan 4.570 nan 0.000 0.264 128 c C 0.574 174.671 174.090 0.011 0.000 1.288 128 c CA -1.132 55.204 56.329 0.011 0.000 1.717 128 c CB -0.431 42.085 42.510 0.011 0.000 1.893 128 c HN -0.411 7.785 8.230 0.021 0.047 0.577 129 G N -0.539 108.269 108.800 0.014 0.000 2.246 129 G HA2 -0.395 nan 3.960 nan 0.000 0.273 129 G HA3 -0.395 nan 3.960 nan 0.000 0.273 129 G C -0.955 173.954 174.900 0.016 0.000 1.055 129 G CA 0.448 45.556 45.100 0.014 0.000 0.851 129 G HN 0.314 8.566 8.290 0.016 0.048 0.500 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 nan 4.120 nan 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 8.205 8.190 0.025 0.000 0.556