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 3ogm_1_G DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVE DDCVDNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHVE AAAXXXXXXX XXXXXDDDLK AWDADFMKID QATLFELILA DATA SEQUENCE ANYLNIKNLL DLTCQTVADM IKGKTPEEIR TTFNIKNDFT PEEEEEVRRE DATA SEQUENCE NQWAFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.612 176.600 0.020 0.000 0.988 5 K CA 0.000 56.296 56.287 0.015 0.000 0.838 5 K CB 0.000 32.508 32.500 0.014 0.000 1.064 6 I N 1.248 121.836 120.570 0.029 0.000 2.846 6 I HA 0.540 4.710 4.170 0.000 0.000 0.307 6 I C -0.530 175.620 176.117 0.055 0.000 1.053 6 I CA -1.571 59.749 61.300 0.035 0.000 1.050 6 I CB 2.285 40.303 38.000 0.029 0.000 1.239 6 I HN 0.171 nan 8.210 nan 0.000 0.439 7 V N 5.131 125.079 119.914 0.057 0.000 2.378 7 V HA 0.408 4.528 4.120 0.000 0.000 0.288 7 V C -0.293 175.856 176.094 0.091 0.000 1.016 7 V CA -0.503 61.846 62.300 0.081 0.000 0.840 7 V CB 1.386 33.247 31.823 0.063 0.000 0.994 7 V HN 0.395 nan 8.190 nan 0.000 0.431 8 L N 5.044 126.348 121.223 0.134 0.000 2.280 8 L HA 0.573 4.913 4.340 0.000 0.000 0.287 8 L C 0.118 177.092 176.870 0.172 0.000 1.023 8 L CA -0.574 54.335 54.840 0.116 0.000 0.819 8 L CB 0.955 43.053 42.059 0.065 0.000 1.212 8 L HN 0.471 nan 8.230 nan 0.000 0.420 9 K N 2.571 123.049 120.400 0.129 0.000 2.257 9 K HA 0.246 4.566 4.320 0.000 0.000 0.270 9 K C 0.356 177.035 176.600 0.132 0.000 1.098 9 K CA -0.211 56.161 56.287 0.141 0.000 0.943 9 K CB 1.354 33.912 32.500 0.097 0.000 1.316 9 K HN 0.663 nan 8.250 nan 0.000 0.447 10 S N 1.202 117.007 115.700 0.175 0.000 2.614 10 S HA -0.106 4.364 4.470 0.000 0.000 0.251 10 S C 1.597 176.254 174.600 0.095 0.000 1.388 10 S CA 0.358 58.633 58.200 0.125 0.000 0.973 10 S CB 0.772 64.088 63.200 0.194 0.000 0.926 10 S HN 0.620 nan 8.310 nan 0.000 0.580 11 S N 0.218 115.958 115.700 0.065 0.000 2.481 11 S HA -0.055 4.415 4.470 0.000 0.000 0.231 11 S C 0.248 174.873 174.600 0.042 0.000 0.996 11 S CA 1.258 59.481 58.200 0.039 0.000 0.942 11 S CB -0.725 62.479 63.200 0.006 0.000 0.768 11 S HN 0.789 nan 8.310 nan 0.000 0.520 12 D N -0.039 120.398 120.400 0.061 0.000 2.980 12 D HA 0.423 5.063 4.640 0.000 0.000 0.333 12 D C 0.483 176.821 176.300 0.063 0.000 1.356 12 D CA -0.118 53.914 54.000 0.054 0.000 0.847 12 D CB -0.278 40.552 40.800 0.050 0.000 1.122 12 D HN 0.242 nan 8.370 nan 0.000 0.475 13 G N 0.977 109.817 108.800 0.067 0.000 2.269 13 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 13 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 13 G C -0.315 174.629 174.900 0.074 0.000 0.761 13 G CA -0.146 44.993 45.100 0.065 0.000 1.141 13 G HN 0.370 nan 8.290 nan 0.000 0.319 14 E N 1.161 121.429 120.200 0.114 0.000 2.738 14 E HA 0.183 4.533 4.350 0.000 0.000 0.347 14 E C 0.048 176.745 176.600 0.162 0.000 1.077 14 E CA -0.441 56.027 56.400 0.113 0.000 0.755 14 E CB 0.823 30.644 29.700 0.202 0.000 1.576 14 E HN 0.404 nan 8.360 nan 0.000 0.379 15 S N 1.198 116.934 115.700 0.060 0.000 2.558 15 S HA 0.198 4.668 4.470 0.000 0.000 0.287 15 S C -0.244 174.358 174.600 0.003 0.000 1.321 15 S CA 0.447 58.697 58.200 0.084 0.000 1.048 15 S CB 0.159 63.374 63.200 0.026 0.000 0.844 15 S HN 0.238 nan 8.310 nan 0.000 0.512 16 F N 1.256 121.223 119.950 0.029 0.000 2.539 16 F HA 0.286 4.814 4.527 0.000 0.000 0.328 16 F C 0.078 175.893 175.800 0.024 0.000 1.148 16 F CA -0.850 57.167 58.000 0.030 0.000 0.940 16 F CB 1.535 40.558 39.000 0.039 0.000 1.194 16 F HN 0.474 nan 8.300 nan 0.000 0.438 17 E N 3.882 124.153 120.200 0.119 0.000 2.217 17 E HA 0.490 4.840 4.350 0.000 0.000 0.279 17 E C -1.171 175.497 176.600 0.114 0.000 1.068 17 E CA -0.241 56.211 56.400 0.086 0.000 0.882 17 E CB 0.621 30.340 29.700 0.032 0.000 1.039 17 E HN 0.431 nan 8.360 nan 0.000 0.418 18 V N 1.108 121.080 119.914 0.096 0.000 3.078 18 V HA 0.604 4.724 4.120 0.000 0.000 0.311 18 V C -0.309 175.812 176.094 0.044 0.000 1.138 18 V CA -1.104 61.243 62.300 0.078 0.000 1.007 18 V CB 1.873 33.747 31.823 0.085 0.000 1.045 18 V HN 0.605 nan 8.190 nan 0.000 0.432 19 E N 0.907 121.124 120.200 0.028 0.000 2.421 19 E HA 0.294 4.644 4.350 0.000 0.000 0.253 19 E C 0.879 177.484 176.600 0.009 0.000 1.277 19 E CA 0.226 56.634 56.400 0.013 0.000 0.968 19 E CB 0.712 30.412 29.700 0.001 0.000 1.040 19 E HN 0.946 nan 8.360 nan 0.000 0.512 20 E N 0.702 120.903 120.200 0.001 0.000 1.998 20 E HA -0.146 4.204 4.350 0.000 0.000 0.196 20 E C 1.500 178.096 176.600 -0.006 0.000 1.003 20 E CA 1.734 58.132 56.400 -0.003 0.000 0.829 20 E CB -0.415 29.280 29.700 -0.007 0.000 0.777 20 E HN 0.484 nan 8.360 nan 0.000 0.460 21 A N 0.043 122.856 122.820 -0.012 0.000 2.235 21 A HA 0.070 4.390 4.320 0.000 0.000 0.208 21 A C 2.138 179.713 177.584 -0.016 0.000 1.172 21 A CA 0.733 52.761 52.037 -0.015 0.000 0.786 21 A CB -0.185 18.803 19.000 -0.020 0.000 0.804 21 A HN 0.229 nan 8.150 nan 0.000 0.479 22 V N -0.830 119.078 119.914 -0.011 0.000 2.446 22 V HA -0.076 4.044 4.120 0.000 0.000 0.244 22 V C 2.738 178.832 176.094 0.001 0.000 1.039 22 V CA 1.718 64.012 62.300 -0.009 0.000 1.045 22 V CB -0.284 31.537 31.823 -0.003 0.000 0.681 22 V HN 0.552 nan 8.190 nan 0.000 0.459 23 A N -1.047 121.776 122.820 0.005 0.000 2.235 23 A HA 0.126 4.446 4.320 0.000 0.000 0.208 23 A C 1.917 179.501 177.584 0.000 0.000 1.172 23 A CA 0.656 52.697 52.037 0.006 0.000 0.786 23 A CB -0.290 18.717 19.000 0.012 0.000 0.804 23 A HN 0.513 nan 8.150 nan 0.000 0.479 24 L N -0.856 120.364 121.223 -0.004 0.000 2.567 24 L HA 0.045 4.386 4.340 0.000 0.000 0.225 24 L C 1.799 178.667 176.870 -0.003 0.000 1.119 24 L CA 0.083 54.918 54.840 -0.009 0.000 0.871 24 L CB -0.074 41.976 42.059 -0.016 0.000 1.036 24 L HN 0.256 nan 8.230 nan 0.000 0.459 25 E N -0.031 120.169 120.200 0.000 0.000 2.204 25 E HA -0.127 4.223 4.350 0.000 0.000 0.195 25 E C 1.087 177.698 176.600 0.018 0.000 0.990 25 E CA 0.499 56.903 56.400 0.007 0.000 0.821 25 E CB 0.041 29.744 29.700 0.005 0.000 0.750 25 E HN 0.148 nan 8.360 nan 0.000 0.477 26 S N 1.084 116.793 115.700 0.015 0.000 2.409 26 S HA 0.084 4.554 4.470 0.000 0.000 0.308 26 S C 0.699 175.310 174.600 0.018 0.000 1.080 26 S CA -0.383 57.824 58.200 0.012 0.000 1.081 26 S CB 0.531 63.729 63.200 -0.004 0.000 1.009 26 S HN 0.030 nan 8.310 nan 0.000 0.502 27 Q N 2.996 122.820 119.800 0.040 0.000 2.594 27 Q HA -0.040 4.300 4.340 0.000 0.000 0.219 27 Q C 0.823 176.892 176.000 0.116 0.000 0.980 27 Q CA 0.703 56.569 55.803 0.105 0.000 0.962 27 Q CB -0.032 28.788 28.738 0.137 0.000 0.987 27 Q HN 0.704 nan 8.270 nan 0.000 0.553 28 T N -0.320 114.246 114.554 0.019 0.000 3.040 28 T HA 0.122 4.473 4.350 0.000 0.000 0.252 28 T C 1.650 176.339 174.700 -0.018 0.000 1.064 28 T CA 0.272 62.352 62.100 -0.033 0.000 1.110 28 T CB 0.303 69.087 68.868 -0.139 0.000 0.921 28 T HN 0.258 nan 8.240 nan 0.000 0.480 29 I N 0.781 121.344 120.570 -0.012 0.000 3.462 29 I HA 0.215 4.385 4.170 0.000 0.000 0.290 29 I C 2.759 178.877 176.117 0.001 0.000 1.236 29 I CA 0.248 61.542 61.300 -0.010 0.000 1.418 29 I CB -0.423 37.569 38.000 -0.014 0.000 1.102 29 I HN 0.110 nan 8.210 nan 0.000 0.441 30 A N 0.906 123.730 122.820 0.006 0.000 1.873 30 A HA -0.178 4.142 4.320 0.000 0.000 0.215 30 A C 2.024 179.565 177.584 -0.072 0.000 1.186 30 A CA 1.304 53.319 52.037 -0.037 0.000 0.616 30 A CB -0.916 18.053 19.000 -0.051 0.000 0.823 30 A HN 0.408 nan 8.150 nan 0.000 0.442 31 H N -1.900 117.154 119.070 -0.026 0.000 2.562 31 H HA 0.159 4.715 4.556 -0.000 0.000 0.272 31 H C 1.070 176.384 175.328 -0.024 0.000 1.019 31 H CA 0.975 57.009 56.048 -0.024 0.000 1.160 31 H CB 0.087 29.833 29.762 -0.027 0.000 1.334 31 H HN 0.513 nan 8.280 nan 0.000 0.611 32 M N 0.569 120.199 119.600 0.051 0.000 2.416 32 M HA 0.026 4.506 4.480 0.000 0.000 0.337 32 M C 0.929 177.233 176.300 0.006 0.000 1.074 32 M CA 0.056 55.371 55.300 0.026 0.000 0.968 32 M CB 0.523 33.131 32.600 0.013 0.000 1.472 32 M HN 0.051 nan 8.290 nan 0.000 0.539 33 V N -3.117 116.791 119.914 -0.009 0.000 3.621 33 V HA 0.231 4.351 4.120 0.000 0.000 0.285 33 V C 1.495 177.578 176.094 -0.018 0.000 1.346 33 V CA 0.154 62.446 62.300 -0.015 0.000 1.104 33 V CB -0.406 31.402 31.823 -0.023 0.000 0.913 33 V HN 0.211 nan 8.190 nan 0.000 0.432 34 E N 2.552 122.742 120.200 -0.017 0.000 2.011 34 E HA -0.080 4.270 4.350 0.000 0.000 0.191 34 E C 1.205 177.805 176.600 0.001 0.000 0.979 34 E CA 1.585 57.977 56.400 -0.012 0.000 0.822 34 E CB -0.765 28.930 29.700 -0.007 0.000 0.782 34 E HN 0.879 nan 8.360 nan 0.000 0.459 35 D N 3.159 123.565 120.400 0.011 0.000 2.977 35 D HA -0.041 4.599 4.640 0.000 0.000 0.241 35 D C -0.811 175.494 176.300 0.009 0.000 1.206 35 D CA -0.107 53.900 54.000 0.011 0.000 0.902 35 D CB -1.069 39.741 40.800 0.017 0.000 1.131 35 D HN 0.033 nan 8.370 nan 0.000 0.447 36 D N -0.257 120.146 120.400 0.005 0.000 2.659 36 D HA -0.155 4.486 4.640 0.000 0.000 0.275 36 D C 0.380 176.685 176.300 0.008 0.000 1.407 36 D CA -0.337 53.666 54.000 0.005 0.000 1.033 36 D CB -0.159 40.642 40.800 0.002 0.000 1.139 36 D HN 0.166 nan 8.370 nan 0.000 0.565 37 C N 2.426 121.732 119.300 0.010 0.000 2.578 37 C HA 0.012 4.472 4.460 0.000 0.000 0.285 37 C C 2.084 177.083 174.990 0.015 0.000 1.297 37 C CA -0.394 58.632 59.018 0.013 0.000 1.690 37 C CB -1.138 26.611 27.740 0.015 0.000 1.773 37 C HN 0.660 nan 8.230 nan 0.000 0.594 38 V N 1.017 120.938 119.914 0.012 0.000 3.186 38 V HA -0.156 3.964 4.120 0.000 0.000 0.270 38 V C 1.771 177.874 176.094 0.015 0.000 1.149 38 V CA 1.679 63.987 62.300 0.014 0.000 1.160 38 V CB -0.724 31.106 31.823 0.011 0.000 0.758 38 V HN 0.513 nan 8.190 nan 0.000 0.516 39 D N 1.441 121.849 120.400 0.013 0.000 2.108 39 D HA -0.152 4.488 4.640 0.000 0.000 0.190 39 D C 1.594 177.904 176.300 0.016 0.000 0.995 39 D CA 1.629 55.637 54.000 0.013 0.000 0.834 39 D CB -0.374 40.433 40.800 0.011 0.000 0.967 39 D HN 0.418 nan 8.370 nan 0.000 0.446 40 N N 0.180 118.891 118.700 0.019 0.000 2.362 40 N HA 0.297 5.037 4.740 0.000 0.000 0.204 40 N C 0.289 175.816 175.510 0.029 0.000 1.166 40 N CA 0.669 53.733 53.050 0.022 0.000 0.831 40 N CB 0.549 39.049 38.487 0.022 0.000 1.008 40 N HN 0.236 nan 8.380 nan 0.000 0.472 41 G N 0.105 108.923 108.800 0.029 0.000 2.750 41 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 41 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 41 G C -0.327 174.596 174.900 0.038 0.000 1.395 41 G CA -0.294 44.829 45.100 0.037 0.000 0.918 41 G HN 0.331 nan 8.290 nan 0.000 0.594 42 V N 4.084 124.021 119.914 0.039 0.000 2.421 42 V HA 0.531 4.651 4.120 0.000 0.000 0.271 42 V C -1.591 174.531 176.094 0.047 0.000 1.031 42 V CA -0.942 61.379 62.300 0.034 0.000 1.032 42 V CB 0.718 32.555 31.823 0.022 0.000 1.009 42 V HN 0.683 nan 8.190 nan 0.000 0.477 43 P HA 0.469 nan 4.420 nan 0.000 0.293 43 P C -1.209 176.142 177.300 0.085 0.000 1.300 43 P CA -0.350 62.789 63.100 0.065 0.000 0.792 43 P CB 0.908 32.642 31.700 0.056 0.000 0.925 44 L N 2.688 123.980 121.223 0.115 0.000 2.481 44 L HA 0.487 4.827 4.340 0.000 0.000 0.255 44 L C -2.447 174.526 176.870 0.172 0.000 1.192 44 L CA -1.653 53.311 54.840 0.206 0.000 0.924 44 L CB 1.311 43.518 42.059 0.248 0.000 1.179 44 L HN 0.066 nan 8.230 nan 0.000 0.491 45 P HA 0.114 nan 4.420 nan 0.000 0.252 45 P C 0.082 177.359 177.300 -0.037 0.000 1.265 45 P CA 0.732 63.857 63.100 0.042 0.000 0.775 45 P CB 0.074 31.797 31.700 0.039 0.000 1.128 46 N N -1.165 117.456 118.700 -0.131 0.000 2.200 46 N HA 0.132 4.872 4.740 0.000 0.000 0.224 46 N C -0.921 174.369 175.510 -0.366 0.000 1.179 46 N CA -0.134 52.686 53.050 -0.383 0.000 0.877 46 N CB 0.908 38.903 38.487 -0.821 0.000 1.072 46 N HN -0.120 nan 8.380 nan 0.000 0.519 47 V N 0.691 120.523 119.914 -0.137 0.000 2.407 47 V HA 0.244 4.364 4.120 0.000 0.000 0.291 47 V C 0.604 176.683 176.094 -0.025 0.000 1.018 47 V CA -0.826 61.439 62.300 -0.058 0.000 0.842 47 V CB 1.334 33.175 31.823 0.030 0.000 0.996 47 V HN 0.001 nan 8.190 nan 0.000 0.426 48 T N 2.518 117.058 114.554 -0.024 0.000 2.906 48 T HA -0.001 4.349 4.350 0.000 0.000 0.320 48 T C 1.453 176.166 174.700 0.021 0.000 1.088 48 T CA 1.059 63.161 62.100 0.003 0.000 1.120 48 T CB 1.041 69.911 68.868 0.002 0.000 1.000 48 T HN 0.877 nan 8.240 nan 0.000 0.550 49 S N 1.722 117.460 115.700 0.063 0.000 2.406 49 S HA -0.035 4.435 4.470 0.000 0.000 0.228 49 S C 1.977 176.650 174.600 0.121 0.000 1.020 49 S CA 1.229 59.503 58.200 0.124 0.000 0.965 49 S CB -0.260 63.068 63.200 0.213 0.000 0.798 49 S HN 0.728 nan 8.310 nan 0.000 0.488 50 K N 0.558 121.011 120.400 0.089 0.000 2.097 50 K HA -0.075 4.245 4.320 0.000 0.000 0.206 50 K C 1.804 178.441 176.600 0.060 0.000 1.049 50 K CA 1.313 57.648 56.287 0.081 0.000 0.933 50 K CB -0.151 32.380 32.500 0.051 0.000 0.717 50 K HN 0.324 nan 8.250 nan 0.000 0.442 51 I N 1.435 122.022 120.570 0.030 0.000 2.235 51 I HA -0.213 3.957 4.170 0.000 0.000 0.241 51 I C 2.402 178.524 176.117 0.007 0.000 1.085 51 I CA 0.579 61.891 61.300 0.020 0.000 1.378 51 I CB -1.141 36.863 38.000 0.007 0.000 1.076 51 I HN 0.258 nan 8.210 nan 0.000 0.415 52 L N 1.925 123.115 121.223 -0.055 0.000 2.137 52 L HA -0.189 4.151 4.340 0.000 0.000 0.213 52 L C 2.477 179.215 176.870 -0.221 0.000 1.085 52 L CA 2.178 56.917 54.840 -0.168 0.000 0.760 52 L CB -1.057 40.817 42.059 -0.309 0.000 0.893 52 L HN 0.199 nan 8.230 nan 0.000 0.434 53 A N -0.636 122.111 122.820 -0.121 0.000 1.877 53 A HA -0.231 4.090 4.320 0.000 0.000 0.216 53 A C 2.407 180.069 177.584 0.129 0.000 1.186 53 A CA 1.919 53.987 52.037 0.051 0.000 0.620 53 A CB -0.559 18.565 19.000 0.207 0.000 0.822 53 A HN 0.504 nan 8.150 nan 0.000 0.443 54 K N -0.469 120.024 120.400 0.155 0.000 2.211 54 K HA -0.025 4.296 4.320 0.000 0.000 0.203 54 K C 1.806 178.607 176.600 0.334 0.000 1.050 54 K CA 1.099 57.556 56.287 0.285 0.000 0.945 54 K CB -0.186 32.457 32.500 0.239 0.000 0.732 54 K HN 0.339 nan 8.250 nan 0.000 0.451 55 V N 1.525 121.554 119.914 0.192 0.000 2.323 55 V HA -0.217 3.903 4.120 0.000 0.000 0.244 55 V C 2.060 178.254 176.094 0.166 0.000 1.041 55 V CA 1.495 63.904 62.300 0.182 0.000 1.025 55 V CB -0.300 31.578 31.823 0.092 0.000 0.656 55 V HN 0.267 nan 8.190 nan 0.000 0.451 56 I N 0.175 120.799 120.570 0.090 0.000 2.286 56 I HA -0.253 3.918 4.170 0.000 0.000 0.248 56 I C 2.546 178.722 176.117 0.097 0.000 1.115 56 I CA 1.856 63.200 61.300 0.074 0.000 1.392 56 I CB -0.495 37.535 38.000 0.051 0.000 1.065 56 I HN 0.430 nan 8.210 nan 0.000 0.418 57 E N 0.833 121.119 120.200 0.143 0.000 2.153 57 E HA -0.282 4.068 4.350 0.000 0.000 0.194 57 E C 2.219 178.880 176.600 0.101 0.000 0.988 57 E CA 1.350 57.838 56.400 0.147 0.000 0.811 57 E CB -0.120 29.733 29.700 0.256 0.000 0.746 57 E HN 0.541 nan 8.360 nan 0.000 0.466 58 Y N 0.640 120.894 120.300 -0.076 0.000 2.130 58 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 58 Y C 2.382 178.296 175.900 0.024 0.000 1.124 58 Y CA 1.636 59.659 58.100 -0.129 0.000 1.118 58 Y CB -0.751 37.607 38.460 -0.170 0.000 0.994 58 Y HN 0.143 nan 8.280 nan 0.000 0.497 59 C N 0.769 120.048 119.300 -0.035 0.000 2.413 59 C HA -0.189 4.271 4.460 0.000 0.000 0.276 59 C C 2.648 177.568 174.990 -0.118 0.000 1.236 59 C CA 1.571 60.519 59.018 -0.117 0.000 1.735 59 C CB -1.144 26.596 27.740 -0.001 0.000 2.031 59 C HN 0.584 nan 8.230 nan 0.000 0.474 60 K N 1.190 121.543 120.400 -0.077 0.000 2.032 60 K HA -0.256 4.064 4.320 0.000 0.000 0.218 60 K C 2.214 178.703 176.600 -0.184 0.000 1.054 60 K CA 2.093 58.320 56.287 -0.100 0.000 0.941 60 K CB -0.304 32.151 32.500 -0.073 0.000 0.720 60 K HN 0.290 nan 8.250 nan 0.000 0.449 61 R N -0.559 119.775 120.500 -0.276 0.000 2.092 61 R HA -0.069 4.271 4.340 0.000 0.000 0.231 61 R C 1.910 177.969 176.300 -0.401 0.000 1.119 61 R CA 1.927 57.752 56.100 -0.459 0.000 0.970 61 R CB -0.671 29.124 30.300 -0.841 0.000 0.864 61 R HN 0.491 nan 8.270 nan 0.000 0.440 62 H N -1.202 117.627 119.070 -0.401 0.000 2.403 62 H HA 0.063 4.619 4.556 0.000 0.000 0.298 62 H C 1.786 176.986 175.328 -0.214 0.000 1.059 62 H CA 1.570 57.422 56.048 -0.327 0.000 1.363 62 H CB 0.141 29.638 29.762 -0.443 0.000 1.410 62 H HN -0.054 nan 8.280 nan 0.000 0.528 63 V N 0.928 120.793 119.914 -0.082 0.000 2.380 63 V HA -0.242 3.878 4.120 0.000 0.000 0.251 63 V C 0.967 177.008 176.094 -0.090 0.000 1.063 63 V CA 1.795 64.052 62.300 -0.072 0.000 1.055 63 V CB -0.362 31.420 31.823 -0.068 0.000 0.657 63 V HN 0.520 nan 8.190 nan 0.000 0.455 64 E N 0.084 120.205 120.200 -0.132 0.000 2.528 64 E HA 0.219 4.569 4.350 0.000 0.000 0.237 64 E C 1.209 177.725 176.600 -0.139 0.000 1.408 64 E CA 0.364 56.683 56.400 -0.136 0.000 1.571 64 E CB -0.099 29.500 29.700 -0.168 0.000 1.395 64 E HN 0.573 nan 8.360 nan 0.000 0.438 65 A N 0.443 123.197 122.820 -0.111 0.000 2.348 65 A HA 0.378 4.698 4.320 0.000 0.000 0.224 65 A C 2.007 179.554 177.584 -0.061 0.000 1.227 65 A CA 0.476 52.457 52.037 -0.093 0.000 0.885 65 A CB 0.201 19.155 19.000 -0.076 0.000 0.933 65 A HN 0.391 nan 8.150 nan 0.000 0.506 66 A N 0.951 123.736 122.820 -0.058 0.000 1.859 66 A HA 0.254 4.575 4.320 0.000 0.000 0.217 66 A C 1.817 179.375 177.584 -0.044 0.000 1.198 66 A CA 1.474 53.485 52.037 -0.044 0.000 0.629 66 A CB -1.156 17.818 19.000 -0.043 0.000 0.830 66 A HN 1.143 nan 8.150 nan 0.000 0.446 81 D N 0.880 121.286 120.400 0.010 0.000 2.137 81 D HA -0.043 4.598 4.640 0.000 0.000 0.202 81 D C 1.095 177.413 176.300 0.031 0.000 0.970 81 D CA 0.993 55.006 54.000 0.021 0.000 0.837 81 D CB 0.238 41.047 40.800 0.015 0.000 0.981 81 D HN 0.099 nan 8.370 nan 0.000 0.475 82 D N -0.146 120.266 120.400 0.021 0.000 2.340 82 D HA 0.015 4.655 4.640 0.000 0.000 0.220 82 D C 1.972 178.308 176.300 0.061 0.000 1.039 82 D CA -0.067 53.955 54.000 0.037 0.000 0.866 82 D CB 0.703 41.513 40.800 0.015 0.000 0.913 82 D HN 0.273 nan 8.370 nan 0.000 0.523 83 L N 0.555 121.801 121.223 0.038 0.000 2.102 83 L HA -0.055 4.285 4.340 0.000 0.000 0.202 83 L C 2.161 179.123 176.870 0.153 0.000 1.076 83 L CA 0.857 55.730 54.840 0.055 0.000 0.761 83 L CB 0.058 42.090 42.059 -0.045 0.000 0.921 83 L HN -0.156 nan 8.230 nan 0.000 0.444 84 K N -0.156 120.316 120.400 0.119 0.000 2.360 84 K HA -0.149 4.171 4.320 0.000 0.000 0.201 84 K C 1.883 178.557 176.600 0.123 0.000 1.046 84 K CA 0.999 57.361 56.287 0.126 0.000 0.940 84 K CB -0.081 32.474 32.500 0.091 0.000 0.748 84 K HN 0.329 nan 8.250 nan 0.000 0.465 85 A N 1.679 124.578 122.820 0.131 0.000 1.843 85 A HA -0.143 4.177 4.320 0.000 0.000 0.213 85 A C 1.890 179.580 177.584 0.177 0.000 1.202 85 A CA 0.757 52.871 52.037 0.128 0.000 0.607 85 A CB -0.975 18.094 19.000 0.116 0.000 0.847 85 A HN 0.620 nan 8.150 nan 0.000 0.445 86 W N 1.343 122.674 121.300 0.051 0.000 2.338 86 W HA -0.210 4.450 4.660 0.000 0.000 0.304 86 W C 1.027 177.642 176.519 0.160 0.000 1.212 86 W CA 2.262 59.654 57.345 0.077 0.000 1.264 86 W CB -0.516 28.956 29.460 0.021 0.000 1.142 86 W HN 0.382 nan 8.180 nan 0.000 0.512 87 D N 0.787 121.297 120.400 0.183 0.000 2.092 87 D HA -0.151 4.489 4.640 0.000 0.000 0.193 87 D C 2.519 178.853 176.300 0.057 0.000 0.994 87 D CA 2.572 56.669 54.000 0.162 0.000 0.828 87 D CB -0.868 40.126 40.800 0.323 0.000 0.963 87 D HN 0.162 nan 8.370 nan 0.000 0.450 88 A N 0.599 123.452 122.820 0.056 0.000 1.940 88 A HA -0.221 4.099 4.320 0.000 0.000 0.219 88 A C 1.975 179.534 177.584 -0.042 0.000 1.176 88 A CA 2.003 54.049 52.037 0.015 0.000 0.631 88 A CB -0.463 18.554 19.000 0.029 0.000 0.814 88 A HN 0.127 nan 8.150 nan 0.000 0.446 89 D N -1.640 118.719 120.400 -0.069 0.000 2.194 89 D HA -0.076 4.564 4.640 0.000 0.000 0.204 89 D C 1.561 177.740 176.300 -0.202 0.000 0.964 89 D CA 0.699 54.631 54.000 -0.113 0.000 0.846 89 D CB -0.262 40.492 40.800 -0.076 0.000 0.962 89 D HN 0.351 nan 8.370 nan 0.000 0.490 90 F N 0.722 120.363 119.950 -0.515 0.000 2.269 90 F HA -0.079 4.448 4.527 0.000 0.000 0.301 90 F C 1.929 177.552 175.800 -0.295 0.000 1.082 90 F CA 0.991 58.644 58.000 -0.578 0.000 1.360 90 F CB -0.116 38.422 39.000 -0.770 0.000 1.041 90 F HN -0.092 nan 8.300 nan 0.000 0.512 91 M N 0.075 119.486 119.600 -0.316 0.000 2.506 91 M HA -0.002 4.479 4.480 0.000 0.000 0.260 91 M C 0.632 176.771 176.300 -0.269 0.000 1.104 91 M CA 0.608 55.710 55.300 -0.330 0.000 1.112 91 M CB -0.719 31.783 32.600 -0.164 0.000 1.401 91 M HN -0.058 nan 8.290 nan 0.000 0.473 92 K N 2.787 123.057 120.400 -0.216 0.000 2.024 92 K HA 0.087 4.407 4.320 0.000 0.000 0.210 92 K C 0.031 176.518 176.600 -0.188 0.000 1.181 92 K CA 0.292 56.479 56.287 -0.166 0.000 1.234 92 K CB -1.022 31.405 32.500 -0.122 0.000 1.179 92 K HN 0.423 nan 8.250 nan 0.000 0.230 93 I N -2.664 117.780 120.570 -0.210 0.000 3.239 93 I HA 0.379 4.550 4.170 0.000 0.000 0.314 93 I C -0.158 175.848 176.117 -0.185 0.000 1.126 93 I CA -1.431 59.746 61.300 -0.206 0.000 0.973 93 I CB 1.557 39.397 38.000 -0.267 0.000 1.252 93 I HN 0.052 nan 8.210 nan 0.000 0.463 94 D N 1.306 121.602 120.400 -0.175 0.000 2.383 94 D HA 0.113 4.753 4.640 0.000 0.000 0.248 94 D C 0.329 176.473 176.300 -0.259 0.000 1.170 94 D CA -0.260 53.633 54.000 -0.177 0.000 0.977 94 D CB 1.397 42.114 40.800 -0.137 0.000 1.120 94 D HN 0.765 nan 8.370 nan 0.000 0.481 95 Q N 0.262 119.882 119.800 -0.301 0.000 1.967 95 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 95 Q C 2.228 177.788 176.000 -0.733 0.000 0.985 95 Q CA 2.039 57.494 55.803 -0.579 0.000 0.839 95 Q CB -0.439 28.022 28.738 -0.462 0.000 0.906 95 Q HN 0.723 nan 8.270 nan 0.000 0.423 96 A N 0.278 122.872 122.820 -0.377 0.000 2.042 96 A HA -0.235 4.085 4.320 0.000 0.000 0.222 96 A C 2.148 179.641 177.584 -0.151 0.000 1.167 96 A CA 2.062 53.991 52.037 -0.180 0.000 0.649 96 A CB -0.766 18.202 19.000 -0.053 0.000 0.809 96 A HN 0.352 nan 8.150 nan 0.000 0.457 97 T N -0.585 113.849 114.554 -0.200 0.000 2.852 97 T HA -0.031 4.319 4.350 0.000 0.000 0.256 97 T C 1.803 176.404 174.700 -0.165 0.000 1.038 97 T CA 1.122 63.133 62.100 -0.148 0.000 1.141 97 T CB -0.316 68.462 68.868 -0.151 0.000 0.869 97 T HN 0.332 nan 8.240 nan 0.000 0.439 98 L N 1.145 122.207 121.223 -0.268 0.000 2.051 98 L HA -0.112 4.228 4.340 0.000 0.000 0.214 98 L C 1.812 178.663 176.870 -0.033 0.000 1.076 98 L CA 1.931 56.636 54.840 -0.225 0.000 0.758 98 L CB -1.022 40.845 42.059 -0.321 0.000 0.890 98 L HN 0.169 nan 8.230 nan 0.000 0.433 99 F N 0.073 119.992 119.950 -0.052 0.000 2.113 99 F HA -0.088 4.439 4.527 0.000 0.000 0.297 99 F C 2.567 178.336 175.800 -0.051 0.000 1.103 99 F CA 0.991 58.960 58.000 -0.052 0.000 1.248 99 F CB -1.281 37.690 39.000 -0.048 0.000 0.999 99 F HN 0.131 nan 8.300 nan 0.000 0.475 100 E N 0.340 120.622 120.200 0.136 0.000 2.331 100 E HA -0.163 4.187 4.350 0.000 0.000 0.199 100 E C 2.458 179.078 176.600 0.032 0.000 1.008 100 E CA 0.520 56.953 56.400 0.056 0.000 0.843 100 E CB -0.387 29.326 29.700 0.020 0.000 0.761 100 E HN 0.414 nan 8.360 nan 0.000 0.507 101 L N 0.061 121.299 121.223 0.025 0.000 2.068 101 L HA -0.067 4.273 4.340 0.000 0.000 0.204 101 L C 2.423 179.307 176.870 0.023 0.000 1.076 101 L CA 0.597 55.442 54.840 0.009 0.000 0.753 101 L CB -0.235 41.802 42.059 -0.037 0.000 0.910 101 L HN 0.108 nan 8.230 nan 0.000 0.439 102 I N -0.040 120.553 120.570 0.039 0.000 2.127 102 I HA -0.362 3.808 4.170 0.000 0.000 0.241 102 I C 2.476 178.611 176.117 0.030 0.000 1.075 102 I CA 1.466 62.785 61.300 0.032 0.000 1.334 102 I CB -0.322 37.704 38.000 0.044 0.000 1.040 102 I HN 0.238 nan 8.210 nan 0.000 0.405 103 L N 0.560 121.801 121.223 0.031 0.000 2.129 103 L HA -0.246 4.094 4.340 0.000 0.000 0.212 103 L C 2.750 179.656 176.870 0.060 0.000 1.087 103 L CA 1.447 56.301 54.840 0.024 0.000 0.757 103 L CB -0.607 41.452 42.059 -0.000 0.000 0.896 103 L HN 0.282 nan 8.230 nan 0.000 0.434 104 A N -0.457 122.401 122.820 0.063 0.000 1.874 104 A HA -0.024 4.296 4.320 0.000 0.000 0.214 104 A C 2.505 180.162 177.584 0.122 0.000 1.189 104 A CA 1.190 53.294 52.037 0.112 0.000 0.615 104 A CB -0.713 18.332 19.000 0.075 0.000 0.830 104 A HN 0.347 nan 8.150 nan 0.000 0.443 105 A N 0.057 122.918 122.820 0.069 0.000 2.024 105 A HA -0.218 4.102 4.320 0.000 0.000 0.220 105 A C 1.872 179.486 177.584 0.050 0.000 1.164 105 A CA 2.154 54.221 52.037 0.050 0.000 0.643 105 A CB -0.620 18.390 19.000 0.018 0.000 0.806 105 A HN 0.578 nan 8.150 nan 0.000 0.451 106 N N -2.345 116.393 118.700 0.064 0.000 2.392 106 N HA -0.033 4.707 4.740 0.000 0.000 0.177 106 N C 1.222 176.790 175.510 0.097 0.000 1.066 106 N CA 0.601 53.685 53.050 0.056 0.000 0.895 106 N CB -0.257 38.253 38.487 0.039 0.000 0.988 106 N HN 0.491 nan 8.380 nan 0.000 0.457 107 Y N 0.592 120.887 120.300 -0.008 0.000 2.420 107 Y HA 0.258 4.808 4.550 0.000 0.000 0.292 107 Y C 0.718 176.616 175.900 -0.003 0.000 1.119 107 Y CA 0.669 58.764 58.100 -0.008 0.000 1.229 107 Y CB 0.071 38.527 38.460 -0.007 0.000 1.026 107 Y HN -0.067 nan 8.280 nan 0.000 0.554 108 L N -0.241 120.943 121.223 -0.064 0.000 2.945 108 L HA 0.218 4.558 4.340 0.000 0.000 0.171 108 L C 0.341 177.175 176.870 -0.060 0.000 1.669 108 L CA -0.540 54.225 54.840 -0.126 0.000 1.963 108 L CB -0.143 41.893 42.059 -0.039 0.000 2.719 108 L HN -0.074 nan 8.230 nan 0.000 0.570 109 N N 0.273 118.958 118.700 -0.024 0.000 2.673 109 N HA 0.295 5.035 4.740 0.000 0.000 0.265 109 N C -1.239 174.281 175.510 0.017 0.000 1.709 109 N CA -0.042 53.005 53.050 -0.005 0.000 0.792 109 N CB 0.648 39.129 38.487 -0.010 0.000 1.286 109 N HN 0.381 nan 8.380 nan 0.000 0.506 110 I N 1.517 122.103 120.570 0.028 0.000 2.268 110 I HA 0.118 4.288 4.170 0.000 0.000 0.290 110 I C 1.632 177.776 176.117 0.044 0.000 1.125 110 I CA -0.276 61.053 61.300 0.048 0.000 1.236 110 I CB 1.072 39.118 38.000 0.077 0.000 1.469 110 I HN 0.021 nan 8.210 nan 0.000 0.512 111 K N 4.612 125.034 120.400 0.036 0.000 2.097 111 K HA -0.188 4.133 4.320 0.000 0.000 0.206 111 K C 1.869 178.492 176.600 0.039 0.000 1.049 111 K CA 1.743 58.048 56.287 0.031 0.000 0.933 111 K CB 0.145 32.661 32.500 0.026 0.000 0.717 111 K HN 0.680 nan 8.250 nan 0.000 0.442 112 N N 0.986 119.717 118.700 0.053 0.000 2.309 112 N HA -0.184 4.557 4.740 0.000 0.000 0.182 112 N C 1.790 177.355 175.510 0.091 0.000 1.018 112 N CA 0.857 53.947 53.050 0.068 0.000 0.876 112 N CB -0.277 38.224 38.487 0.022 0.000 0.972 112 N HN 0.191 nan 8.380 nan 0.000 0.434 113 L N 0.191 121.458 121.223 0.074 0.000 2.168 113 L HA 0.235 4.575 4.340 0.000 0.000 0.203 113 L C 2.255 179.077 176.870 -0.080 0.000 1.078 113 L CA 0.639 55.412 54.840 -0.111 0.000 0.780 113 L CB -0.686 41.311 42.059 -0.104 0.000 0.939 113 L HN 0.059 nan 8.230 nan 0.000 0.451 114 L N -0.274 120.939 121.223 -0.017 0.000 1.994 114 L HA -0.236 4.104 4.340 0.000 0.000 0.208 114 L C 2.034 178.902 176.870 -0.004 0.000 1.071 114 L CA 2.003 56.838 54.840 -0.008 0.000 0.745 114 L CB -0.632 41.430 42.059 0.006 0.000 0.892 114 L HN 0.270 nan 8.230 nan 0.000 0.431 115 D N -0.810 119.596 120.400 0.009 0.000 2.133 115 D HA -0.234 4.407 4.640 0.000 0.000 0.192 115 D C 1.939 178.251 176.300 0.021 0.000 1.001 115 D CA 1.682 55.694 54.000 0.021 0.000 0.844 115 D CB -0.252 40.571 40.800 0.037 0.000 0.944 115 D HN 0.268 nan 8.370 nan 0.000 0.447 116 L N 0.483 121.712 121.223 0.010 0.000 1.993 116 L HA -0.096 4.244 4.340 0.000 0.000 0.206 116 L C 2.433 179.302 176.870 -0.002 0.000 1.074 116 L CA 2.596 57.445 54.840 0.016 0.000 0.746 116 L CB -1.586 40.474 42.059 0.002 0.000 0.896 116 L HN 0.215 nan 8.230 nan 0.000 0.435 117 T N -2.996 111.536 114.554 -0.036 0.000 2.849 117 T HA -0.225 4.125 4.350 0.000 0.000 0.270 117 T C 1.963 176.669 174.700 0.011 0.000 1.066 117 T CA 1.594 63.676 62.100 -0.029 0.000 1.130 117 T CB -1.562 67.277 68.868 -0.048 0.000 0.864 117 T HN 0.486 nan 8.240 nan 0.000 0.481 118 C N 0.885 120.193 119.300 0.012 0.000 2.476 118 C HA 0.099 4.560 4.460 0.000 0.000 0.278 118 C C 2.847 177.855 174.990 0.030 0.000 1.274 118 C CA 0.675 59.706 59.018 0.021 0.000 1.713 118 C CB -1.203 26.541 27.740 0.006 0.000 2.039 118 C HN 0.546 nan 8.230 nan 0.000 0.484 119 Q N 1.015 120.831 119.800 0.027 0.000 2.234 119 Q HA -0.142 4.199 4.340 0.000 0.000 0.206 119 Q C 2.005 178.029 176.000 0.040 0.000 0.980 119 Q CA 1.947 57.770 55.803 0.033 0.000 0.869 119 Q CB -0.584 28.174 28.738 0.034 0.000 0.912 119 Q HN 0.632 nan 8.270 nan 0.000 0.436 120 T N -0.978 113.598 114.554 0.036 0.000 2.737 120 T HA -0.086 4.264 4.350 0.000 0.000 0.265 120 T C 1.612 176.358 174.700 0.076 0.000 1.038 120 T CA 1.436 63.557 62.100 0.036 0.000 1.144 120 T CB -0.215 68.656 68.868 0.005 0.000 0.866 120 T HN 0.113 nan 8.240 nan 0.000 0.434 121 V N 1.344 121.324 119.914 0.110 0.000 2.667 121 V HA -0.031 4.089 4.120 0.000 0.000 0.252 121 V C 2.646 178.842 176.094 0.171 0.000 1.065 121 V CA 1.422 63.839 62.300 0.195 0.000 1.083 121 V CB -0.893 31.044 31.823 0.190 0.000 0.692 121 V HN 0.497 nan 8.190 nan 0.000 0.468 122 A N -0.742 122.137 122.820 0.098 0.000 1.975 122 A HA -0.094 4.226 4.320 0.000 0.000 0.215 122 A C 1.865 179.496 177.584 0.080 0.000 1.170 122 A CA 1.092 53.176 52.037 0.078 0.000 0.656 122 A CB -0.315 18.711 19.000 0.043 0.000 0.821 122 A HN 0.451 nan 8.150 nan 0.000 0.449 123 D N -0.326 120.115 120.400 0.070 0.000 2.371 123 D HA 0.001 4.641 4.640 0.000 0.000 0.221 123 D C 1.746 178.079 176.300 0.056 0.000 0.986 123 D CA 0.709 54.741 54.000 0.053 0.000 0.899 123 D CB -0.096 40.727 40.800 0.038 0.000 0.902 123 D HN 0.513 nan 8.370 nan 0.000 0.530 124 M N -0.757 118.897 119.600 0.091 0.000 2.334 124 M HA 0.076 4.556 4.480 0.000 0.000 0.266 124 M C 1.861 178.214 176.300 0.088 0.000 1.082 124 M CA 0.684 56.031 55.300 0.078 0.000 1.141 124 M CB 0.313 32.987 32.600 0.123 0.000 1.380 124 M HN -0.062 nan 8.290 nan 0.000 0.440 125 I N -0.102 120.552 120.570 0.139 0.000 3.251 125 I HA -0.068 4.102 4.170 0.000 0.000 0.277 125 I C 0.667 176.828 176.117 0.074 0.000 1.268 125 I CA 0.383 61.763 61.300 0.134 0.000 1.449 125 I CB -0.020 38.071 38.000 0.152 0.000 1.083 125 I HN 0.153 nan 8.210 nan 0.000 0.464 126 K N 0.691 121.125 120.400 0.056 0.000 2.295 126 K HA 0.263 4.583 4.320 0.000 0.000 0.270 126 K C 1.142 177.759 176.600 0.028 0.000 1.011 126 K CA 0.745 57.055 56.287 0.039 0.000 0.953 126 K CB 0.720 33.239 32.500 0.033 0.000 0.956 126 K HN 0.241 nan 8.250 nan 0.000 0.477 127 G N 2.534 111.348 108.800 0.024 0.000 5.229 127 G HA2 -0.352 3.609 3.960 0.000 0.000 0.250 127 G HA3 -0.352 3.609 3.960 0.000 0.000 0.250 127 G C -0.315 174.595 174.900 0.018 0.000 1.380 127 G CA 0.075 45.185 45.100 0.017 0.000 0.933 127 G HN 0.598 nan 8.290 nan 0.000 0.731 128 K N 2.123 122.533 120.400 0.017 0.000 2.620 128 K HA 0.213 4.533 4.320 0.000 0.000 0.278 128 K C 0.854 177.468 176.600 0.023 0.000 0.967 128 K CA 1.317 57.613 56.287 0.015 0.000 1.017 128 K CB -0.056 32.453 32.500 0.014 0.000 0.853 128 K HN 0.867 nan 8.250 nan 0.000 0.504 129 T N -1.255 113.311 114.554 0.019 0.000 2.929 129 T HA 0.244 4.594 4.350 0.000 0.000 0.284 129 T C -1.926 172.793 174.700 0.032 0.000 1.014 129 T CA -2.257 59.857 62.100 0.023 0.000 1.051 129 T CB 1.610 70.487 68.868 0.016 0.000 1.028 129 T HN 0.177 nan 8.240 nan 0.000 0.485 130 P HA -0.172 nan 4.420 nan 0.000 0.219 130 P C 1.194 178.518 177.300 0.041 0.000 1.153 130 P CA 1.306 64.438 63.100 0.053 0.000 0.865 130 P CB 0.166 31.908 31.700 0.070 0.000 0.788 131 E N -0.366 119.851 120.200 0.029 0.000 2.216 131 E HA -0.132 4.218 4.350 0.000 0.000 0.192 131 E C 1.700 178.304 176.600 0.007 0.000 0.988 131 E CA 0.937 57.348 56.400 0.019 0.000 0.834 131 E CB -0.403 29.306 29.700 0.015 0.000 0.772 131 E HN 0.317 nan 8.360 nan 0.000 0.479 132 E N 0.013 120.215 120.200 0.004 0.000 2.299 132 E HA -0.029 4.322 4.350 0.000 0.000 0.193 132 E C 1.839 178.425 176.600 -0.024 0.000 0.998 132 E CA 0.380 56.771 56.400 -0.014 0.000 0.851 132 E CB 0.148 29.840 29.700 -0.014 0.000 0.795 132 E HN 0.333 nan 8.360 nan 0.000 0.492 133 I N 1.297 121.875 120.570 0.013 0.000 2.110 133 I HA -0.221 3.949 4.170 0.000 0.000 0.236 133 I C 2.388 178.542 176.117 0.062 0.000 1.068 133 I CA 1.153 62.485 61.300 0.052 0.000 1.333 133 I CB -0.762 37.308 38.000 0.117 0.000 1.054 133 I HN 0.064 nan 8.210 nan 0.000 0.402 134 R N 0.370 120.908 120.500 0.064 0.000 2.153 134 R HA -0.203 4.137 4.340 0.000 0.000 0.252 134 R C 2.300 178.616 176.300 0.027 0.000 1.158 134 R CA 2.111 58.243 56.100 0.053 0.000 0.975 134 R CB -0.797 29.515 30.300 0.021 0.000 0.871 134 R HN 0.437 nan 8.270 nan 0.000 0.450 135 T N 0.101 114.649 114.554 -0.010 0.000 2.643 135 T HA -0.113 4.237 4.350 0.000 0.000 0.264 135 T C 1.723 176.377 174.700 -0.077 0.000 1.045 135 T CA 1.947 64.025 62.100 -0.036 0.000 1.155 135 T CB -0.225 68.615 68.868 -0.046 0.000 0.863 135 T HN 0.518 nan 8.240 nan 0.000 0.420 136 T N -1.057 113.397 114.554 -0.167 0.000 3.272 136 T HA 0.223 4.574 4.350 0.000 0.000 0.250 136 T C 0.572 174.910 174.700 -0.603 0.000 1.082 136 T CA 0.088 61.989 62.100 -0.332 0.000 0.968 136 T CB -0.487 68.156 68.868 -0.376 0.000 1.015 136 T HN 0.250 nan 8.240 nan 0.000 0.563 137 F N 0.156 120.121 119.950 0.025 0.000 2.925 137 F HA 0.422 4.949 4.527 0.001 0.000 0.355 137 F C 0.611 176.427 175.800 0.027 0.000 1.073 137 F CA -1.297 56.733 58.000 0.049 0.000 1.127 137 F CB -0.130 38.901 39.000 0.051 0.000 1.123 137 F HN 0.138 nan 8.300 nan 0.000 0.551 138 N N 1.662 120.441 118.700 0.132 0.000 2.791 138 N HA -0.140 4.600 4.740 0.000 0.000 0.250 138 N C -1.311 174.241 175.510 0.070 0.000 1.082 138 N CA 0.151 53.247 53.050 0.077 0.000 0.680 138 N CB -0.995 37.533 38.487 0.068 0.000 0.918 138 N HN -0.038 nan 8.380 nan 0.000 0.555 139 I N 0.458 121.068 120.570 0.068 0.000 2.359 139 I HA 0.261 4.431 4.170 0.000 0.000 0.294 139 I C 0.898 177.009 176.117 -0.010 0.000 0.987 139 I CA -0.488 60.826 61.300 0.023 0.000 1.225 139 I CB 1.437 39.453 38.000 0.026 0.000 1.366 139 I HN 0.178 nan 8.210 nan 0.000 0.466 140 K N 5.205 125.583 120.400 -0.037 0.000 2.234 140 K HA 0.166 4.486 4.320 0.000 0.000 0.277 140 K C 0.245 176.791 176.600 -0.090 0.000 1.038 140 K CA -0.460 55.799 56.287 -0.047 0.000 0.888 140 K CB 0.577 33.053 32.500 -0.040 0.000 1.091 140 K HN 0.474 nan 8.250 nan 0.000 0.467 141 N N 4.205 122.855 118.700 -0.084 0.000 2.416 141 N HA -0.083 4.657 4.740 0.000 0.000 0.271 141 N C -0.692 174.737 175.510 -0.135 0.000 1.245 141 N CA 0.167 53.135 53.050 -0.136 0.000 0.940 141 N CB 0.561 39.020 38.487 -0.047 0.000 1.175 141 N HN 0.667 nan 8.380 nan 0.000 0.483 142 D N 3.539 123.795 120.400 -0.240 0.000 2.491 142 D HA 0.017 4.657 4.640 0.000 0.000 0.228 142 D C -0.151 176.108 176.300 -0.068 0.000 1.183 142 D CA -0.351 53.565 54.000 -0.140 0.000 0.827 142 D CB -0.915 39.810 40.800 -0.124 0.000 0.989 142 D HN 0.285 nan 8.370 nan 0.000 0.494 143 F N 1.806 121.751 119.950 -0.008 0.000 2.438 143 F HA 0.135 4.662 4.527 0.000 0.000 0.356 143 F C 1.583 177.378 175.800 -0.008 0.000 1.099 143 F CA -0.909 57.085 58.000 -0.009 0.000 1.185 143 F CB 1.261 40.254 39.000 -0.012 0.000 1.115 143 F HN -0.166 nan 8.300 nan 0.000 0.526 144 T N 2.293 116.972 114.554 0.209 0.000 2.853 144 T HA 0.113 4.464 4.350 0.000 0.000 0.298 144 T C -1.875 172.861 174.700 0.060 0.000 0.978 144 T CA -1.584 60.574 62.100 0.097 0.000 1.152 144 T CB 1.150 70.054 68.868 0.061 0.000 0.914 144 T HN 0.308 nan 8.240 nan 0.000 0.539 145 P HA 0.007 nan 4.420 nan 0.000 0.234 145 P C 0.804 178.093 177.300 -0.018 0.000 1.162 145 P CA 0.672 63.785 63.100 0.021 0.000 0.759 145 P CB 0.165 31.879 31.700 0.022 0.000 0.813 146 E N -0.292 119.894 120.200 -0.024 0.000 2.057 146 E HA -0.104 4.246 4.350 0.000 0.000 0.190 146 E C 1.919 178.466 176.600 -0.088 0.000 0.969 146 E CA 0.832 57.206 56.400 -0.042 0.000 0.812 146 E CB -0.382 29.305 29.700 -0.022 0.000 0.777 146 E HN 0.342 nan 8.360 nan 0.000 0.455 147 E N 0.903 121.040 120.200 -0.104 0.000 2.058 147 E HA -0.282 4.068 4.350 0.000 0.000 0.194 147 E C 2.031 178.406 176.600 -0.375 0.000 0.997 147 E CA 1.339 57.623 56.400 -0.193 0.000 0.801 147 E CB -0.209 29.394 29.700 -0.162 0.000 0.746 147 E HN 0.280 nan 8.360 nan 0.000 0.450 148 E N 1.191 121.141 120.200 -0.416 0.000 2.187 148 E HA -0.302 4.048 4.350 0.000 0.000 0.199 148 E C 2.021 178.441 176.600 -0.301 0.000 1.004 148 E CA 1.587 57.699 56.400 -0.480 0.000 0.813 148 E CB 0.046 29.671 29.700 -0.124 0.000 0.736 148 E HN 0.324 nan 8.360 nan 0.000 0.468 149 E N -0.278 119.794 120.200 -0.213 0.000 2.166 149 E HA -0.095 4.255 4.350 0.000 0.000 0.192 149 E C 1.912 178.381 176.600 -0.217 0.000 0.967 149 E CA 0.132 56.419 56.400 -0.187 0.000 0.840 149 E CB 0.041 29.667 29.700 -0.123 0.000 0.795 149 E HN 0.280 nan 8.360 nan 0.000 0.470 150 E N 0.438 120.528 120.200 -0.183 0.000 2.219 150 E HA -0.172 4.179 4.350 0.000 0.000 0.198 150 E C 1.888 178.379 176.600 -0.181 0.000 0.998 150 E CA 0.845 57.151 56.400 -0.155 0.000 0.818 150 E CB 0.305 29.940 29.700 -0.108 0.000 0.741 150 E HN 0.112 nan 8.360 nan 0.000 0.477 151 V N 0.370 120.143 119.914 -0.235 0.000 2.249 151 V HA -0.194 3.926 4.120 0.000 0.000 0.239 151 V C 2.279 178.243 176.094 -0.217 0.000 1.038 151 V CA 1.571 63.746 62.300 -0.209 0.000 1.005 151 V CB -0.506 31.150 31.823 -0.278 0.000 0.646 151 V HN 0.189 nan 8.190 nan 0.000 0.455 152 R N -0.374 119.981 120.500 -0.242 0.000 2.174 152 R HA -0.272 4.068 4.340 0.000 0.000 0.253 152 R C 2.404 178.419 176.300 -0.475 0.000 1.165 152 R CA 1.825 57.760 56.100 -0.275 0.000 0.984 152 R CB -0.380 29.779 30.300 -0.235 0.000 0.873 152 R HN 0.339 nan 8.270 nan 0.000 0.456 153 R N 0.816 120.985 120.500 -0.552 0.000 2.107 153 R HA -0.110 4.230 4.340 0.000 0.000 0.223 153 R C 2.013 177.934 176.300 -0.633 0.000 1.138 153 R CA 1.838 57.387 56.100 -0.919 0.000 0.900 153 R CB -0.452 29.508 30.300 -0.568 0.000 0.814 153 R HN 0.229 nan 8.270 nan 0.000 0.437 154 E N -0.153 119.880 120.200 -0.279 0.000 2.136 154 E HA -0.263 4.087 4.350 0.000 0.000 0.202 154 E C 1.731 178.269 176.600 -0.103 0.000 1.019 154 E CA 1.697 58.017 56.400 -0.134 0.000 0.819 154 E CB -0.243 29.511 29.700 0.091 0.000 0.739 154 E HN 0.266 nan 8.360 nan 0.000 0.458 155 N N -0.276 118.361 118.700 -0.105 0.000 2.331 155 N HA -0.095 4.645 4.740 0.000 0.000 0.180 155 N C 1.525 176.999 175.510 -0.060 0.000 1.019 155 N CA 0.856 53.890 53.050 -0.026 0.000 0.881 155 N CB 0.209 38.665 38.487 -0.051 0.000 0.972 155 N HN 0.199 nan 8.380 nan 0.000 0.435 156 Q N -1.928 117.762 119.800 -0.183 0.000 2.442 156 Q HA 0.096 4.436 4.340 0.000 0.000 0.228 156 Q C 1.216 177.241 176.000 0.042 0.000 0.902 156 Q CA 0.408 56.136 55.803 -0.126 0.000 0.933 156 Q CB 0.182 28.758 28.738 -0.269 0.000 1.071 156 Q HN 0.429 nan 8.270 nan 0.000 0.562 157 W N 0.444 121.691 121.300 -0.089 0.000 2.574 157 W HA 0.289 4.950 4.660 0.000 0.000 0.282 157 W C 2.090 178.503 176.519 -0.178 0.000 1.197 157 W CA 0.659 57.936 57.345 -0.112 0.000 1.376 157 W CB -0.830 28.562 29.460 -0.113 0.000 1.091 157 W HN 0.088 nan 8.180 nan 0.000 0.569 158 A N -0.488 122.285 122.820 -0.079 0.000 1.862 158 A HA 0.182 4.502 4.320 0.000 0.000 0.211 158 A C 0.368 177.670 177.584 -0.470 0.000 1.220 158 A CA 0.694 52.439 52.037 -0.488 0.000 0.616 158 A CB -0.867 17.500 19.000 -1.056 0.000 0.878 158 A HN 0.023 nan 8.150 nan 0.000 0.453 159 F N 0.313 120.287 119.950 0.040 0.000 2.482 159 F HA 0.533 5.060 4.527 0.001 0.000 0.331 159 F C 0.351 176.160 175.800 0.015 0.000 1.115 159 F CA -0.712 57.301 58.000 0.021 0.000 0.955 159 F CB 1.267 40.271 39.000 0.007 0.000 1.136 159 F HN 0.212 nan 8.300 nan 0.000 0.452 160 E N 0.000 120.341 120.200 0.235 0.000 2.725 160 E HA 0.000 4.350 4.350 0.000 0.000 0.291 160 E CA 0.000 56.476 56.400 0.127 0.000 0.976 160 E CB 0.000 29.758 29.700 0.096 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440