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 1ws0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVLEIIKHP NEVLETPCER VINFDKKLVK LLKDMHETML IADGVGLAAP DATA SEQUENCE QVGVSLQVAV VDVDDDTGKI ELINPSILEK RGEQVGPEGC LSFPGLYGEV DATA SEQUENCE ERADYIKVRA QNRRGKVFLL EAEGFLARAI QHEIDHLHGV LFTSKVTRYY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 A N 1.024 123.849 122.820 0.008 0.000 2.414 2 A HA 0.862 5.182 4.320 -0.000 0.000 0.306 2 A C -1.211 176.374 177.584 0.002 0.000 1.054 2 A CA -0.966 51.073 52.037 0.003 0.000 0.724 2 A CB 1.746 20.747 19.000 0.001 0.000 1.267 2 A HN 1.171 nan 8.150 nan 0.000 0.418 3 V N 3.401 123.314 119.914 -0.002 0.000 2.408 3 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 3 V C 0.078 176.168 176.094 -0.007 0.000 1.047 3 V CA 0.079 62.375 62.300 -0.006 0.000 0.937 3 V CB 0.317 32.136 31.823 -0.007 0.000 0.999 3 V HN 0.683 nan 8.190 nan 0.000 0.472 4 L N 3.936 125.153 121.223 -0.009 0.000 2.375 4 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 4 L C 0.626 177.487 176.870 -0.015 0.000 1.107 4 L CA -0.304 54.529 54.840 -0.012 0.000 0.806 4 L CB 0.902 42.953 42.059 -0.013 0.000 1.146 4 L HN 0.636 nan 8.230 nan 0.000 0.447 5 E N 2.534 122.724 120.200 -0.017 0.000 2.316 5 E HA 0.225 4.575 4.350 -0.000 0.000 0.275 5 E C -0.871 175.715 176.600 -0.023 0.000 1.029 5 E CA -0.445 55.944 56.400 -0.019 0.000 0.871 5 E CB 0.814 30.502 29.700 -0.019 0.000 1.022 5 E HN 0.415 nan 8.360 nan 0.000 0.418 6 I N 5.647 126.203 120.570 -0.024 0.000 2.325 6 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 6 I C 0.143 176.240 176.117 -0.033 0.000 1.019 6 I CA -0.761 60.521 61.300 -0.029 0.000 1.302 6 I CB 0.779 38.766 38.000 -0.022 0.000 1.401 6 I HN 0.483 nan 8.210 nan 0.000 0.485 7 I N 7.329 127.874 120.570 -0.040 0.000 2.598 7 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 7 I C 0.504 176.582 176.117 -0.065 0.000 1.140 7 I CA -0.071 61.200 61.300 -0.048 0.000 1.420 7 I CB -0.045 37.928 38.000 -0.044 0.000 1.387 7 I HN 0.390 nan 8.210 nan 0.000 0.553 8 K N 4.753 125.103 120.400 -0.083 0.000 2.143 8 K HA 0.174 4.494 4.320 -0.000 0.000 0.272 8 K C -0.195 176.283 176.600 -0.204 0.000 1.001 8 K CA -0.901 55.308 56.287 -0.129 0.000 0.915 8 K CB 0.425 32.868 32.500 -0.095 0.000 1.047 8 K HN 0.403 nan 8.250 nan 0.000 0.458 9 H N 4.146 122.863 119.070 -0.587 0.000 3.226 9 H HA 0.073 4.628 4.556 -0.000 0.000 0.260 9 H C -2.086 173.076 175.328 -0.277 0.000 0.967 9 H CA -0.536 55.150 56.048 -0.604 0.000 1.435 9 H CB -0.083 28.875 29.762 -1.340 0.000 1.533 9 H HN 0.259 nan 8.280 nan 0.000 0.525 10 P HA 0.374 nan 4.420 nan 0.000 0.311 10 P C -1.460 175.697 177.300 -0.238 0.000 1.419 10 P CA -1.068 61.723 63.100 -0.515 0.000 1.121 10 P CB 2.466 33.839 31.700 -0.546 0.000 1.471 11 N N -0.164 118.430 118.700 -0.178 0.000 3.186 11 N HA 0.028 4.768 4.740 -0.000 0.000 0.230 11 N C 0.384 175.876 175.510 -0.029 0.000 1.062 11 N CA -0.269 52.731 53.050 -0.085 0.000 1.084 11 N CB 1.279 39.724 38.487 -0.070 0.000 1.662 11 N HN 0.169 nan 8.380 nan 0.000 0.627 12 E N 0.935 121.123 120.200 -0.019 0.000 2.153 12 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 12 E C 1.555 178.167 176.600 0.020 0.000 0.988 12 E CA 0.946 57.350 56.400 0.007 0.000 0.811 12 E CB 0.218 29.917 29.700 -0.001 0.000 0.746 12 E HN 0.402 nan 8.360 nan 0.000 0.466 13 V N 1.262 121.181 119.914 0.009 0.000 2.568 13 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 13 V C 1.861 177.979 176.094 0.039 0.000 1.072 13 V CA 1.425 63.733 62.300 0.013 0.000 1.084 13 V CB -0.210 31.611 31.823 -0.003 0.000 0.676 13 V HN 0.279 nan 8.190 nan 0.000 0.469 14 L N -0.418 120.842 121.223 0.062 0.000 2.275 14 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 14 L C 2.067 179.025 176.870 0.147 0.000 1.119 14 L CA 1.410 56.326 54.840 0.127 0.000 0.790 14 L CB -0.382 41.775 42.059 0.164 0.000 0.919 14 L HN 0.418 nan 8.230 nan 0.000 0.443 15 E N -1.013 119.252 120.200 0.108 0.000 2.465 15 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 15 E C -0.089 176.551 176.600 0.066 0.000 1.028 15 E CA -0.130 56.328 56.400 0.096 0.000 0.899 15 E CB 0.491 30.247 29.700 0.094 0.000 1.032 15 E HN 0.208 nan 8.360 nan 0.000 0.468 16 T N 4.276 118.863 114.554 0.054 0.000 2.743 16 T HA 0.196 4.546 4.350 -0.000 0.000 0.293 16 T C -2.277 172.439 174.700 0.026 0.000 0.945 16 T CA -1.545 60.575 62.100 0.034 0.000 1.030 16 T CB 1.080 69.959 68.868 0.020 0.000 0.912 16 T HN 0.016 nan 8.240 nan 0.000 0.483 17 P HA 0.198 nan 4.420 nan 0.000 0.268 17 P C -0.499 176.786 177.300 -0.026 0.000 1.205 17 P CA -0.424 62.683 63.100 0.011 0.000 0.771 17 P CB 0.423 32.156 31.700 0.055 0.000 0.858 18 C N 2.685 121.933 119.300 -0.085 0.000 2.405 18 C HA 0.320 4.780 4.460 -0.000 0.000 0.365 18 C C 0.831 175.774 174.990 -0.079 0.000 1.233 18 C CA -0.462 58.504 59.018 -0.086 0.000 2.230 18 C CB 0.138 27.808 27.740 -0.117 0.000 2.443 18 C HN 0.542 nan 8.230 nan 0.000 0.556 19 E N 1.277 121.443 120.200 -0.058 0.000 2.349 19 E HA 0.228 4.578 4.350 -0.000 0.000 0.265 19 E C 0.069 176.633 176.600 -0.060 0.000 1.064 19 E CA -0.088 56.284 56.400 -0.047 0.000 0.886 19 E CB 0.557 30.233 29.700 -0.040 0.000 1.036 19 E HN 0.516 nan 8.360 nan 0.000 0.413 20 R N 0.347 120.822 120.500 -0.042 0.000 2.643 20 R HA 0.160 4.499 4.340 -0.000 0.000 0.270 20 R C -0.140 176.109 176.300 -0.084 0.000 1.061 20 R CA -0.358 55.716 56.100 -0.044 0.000 1.107 20 R CB 0.499 30.795 30.300 -0.007 0.000 0.999 20 R HN 0.202 nan 8.270 nan 0.000 0.460 21 V N 4.612 124.445 119.914 -0.134 0.000 2.555 21 V HA 0.018 4.138 4.120 -0.000 0.000 0.286 21 V C 1.196 177.113 176.094 -0.295 0.000 1.044 21 V CA 0.632 62.760 62.300 -0.287 0.000 1.026 21 V CB 1.023 32.556 31.823 -0.484 0.000 0.981 21 V HN 0.715 nan 8.190 nan 0.000 0.480 22 I N 2.863 123.280 120.570 -0.255 0.000 3.883 22 I HA 0.197 4.367 4.170 -0.000 0.000 0.305 22 I C 0.393 176.446 176.117 -0.107 0.000 1.247 22 I CA 0.190 61.427 61.300 -0.105 0.000 1.350 22 I CB 0.361 38.336 38.000 -0.041 0.000 1.194 22 I HN 0.547 nan 8.210 nan 0.000 0.441 23 N N 1.669 120.236 118.700 -0.222 0.000 2.444 23 N HA 0.283 5.023 4.740 -0.000 0.000 0.262 23 N C -1.176 174.174 175.510 -0.266 0.000 0.974 23 N CA -0.227 52.751 53.050 -0.121 0.000 0.933 23 N CB 1.255 39.700 38.487 -0.070 0.000 1.137 23 N HN -0.041 nan 8.380 nan 0.000 0.498 24 F N 1.999 121.951 119.950 0.003 0.000 2.425 24 F HA 0.153 4.680 4.527 -0.000 0.000 0.354 24 F C 0.725 176.529 175.800 0.006 0.000 1.162 24 F CA -0.845 57.158 58.000 0.006 0.000 1.250 24 F CB 0.064 39.069 39.000 0.008 0.000 1.579 24 F HN 0.368 nan 8.300 nan 0.000 0.589 25 D N -0.388 120.053 120.400 0.067 0.000 2.616 25 D HA 0.319 4.959 4.640 -0.000 0.000 0.260 25 D C 0.811 177.134 176.300 0.039 0.000 1.158 25 D CA -0.837 53.194 54.000 0.051 0.000 1.085 25 D CB 0.751 41.562 40.800 0.017 0.000 1.222 25 D HN -0.033 nan 8.370 nan 0.000 0.626 26 K N -0.663 119.754 120.400 0.028 0.000 2.211 26 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 26 K C 1.790 178.398 176.600 0.012 0.000 1.050 26 K CA 1.118 57.418 56.287 0.022 0.000 0.945 26 K CB -0.103 32.407 32.500 0.017 0.000 0.732 26 K HN 0.372 nan 8.250 nan 0.000 0.451 27 K N 0.601 121.002 120.400 0.002 0.000 2.155 27 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 27 K C 1.909 178.502 176.600 -0.011 0.000 1.052 27 K CA 0.686 56.969 56.287 -0.007 0.000 0.948 27 K CB -0.008 32.482 32.500 -0.016 0.000 0.728 27 K HN 0.039 nan 8.250 nan 0.000 0.448 28 L N 0.685 121.899 121.223 -0.016 0.000 2.027 28 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 28 L C 1.885 178.761 176.870 0.010 0.000 1.074 28 L CA 1.391 56.218 54.840 -0.023 0.000 0.745 28 L CB -0.329 41.700 42.059 -0.049 0.000 0.898 28 L HN -0.039 nan 8.230 nan 0.000 0.433 29 V N 0.136 120.067 119.914 0.027 0.000 2.343 29 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 29 V C 2.650 178.759 176.094 0.024 0.000 1.051 29 V CA 2.166 64.487 62.300 0.035 0.000 1.036 29 V CB -0.797 31.049 31.823 0.038 0.000 0.654 29 V HN 0.552 nan 8.190 nan 0.000 0.451 30 K N -0.088 120.322 120.400 0.017 0.000 2.097 30 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 30 K C 2.164 178.773 176.600 0.015 0.000 1.049 30 K CA 1.542 57.837 56.287 0.015 0.000 0.933 30 K CB -0.219 32.286 32.500 0.009 0.000 0.717 30 K HN 0.352 nan 8.250 nan 0.000 0.442 31 L N 1.540 122.767 121.223 0.008 0.000 2.012 31 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 31 L C 1.973 178.855 176.870 0.019 0.000 1.073 31 L CA 1.591 56.434 54.840 0.006 0.000 0.748 31 L CB -0.405 41.649 42.059 -0.008 0.000 0.891 31 L HN 0.229 nan 8.230 nan 0.000 0.431 32 L N -0.781 120.458 121.223 0.026 0.000 2.046 32 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 32 L C 2.619 179.524 176.870 0.057 0.000 1.077 32 L CA 1.492 56.356 54.840 0.041 0.000 0.747 32 L CB -0.432 41.652 42.059 0.041 0.000 0.896 32 L HN 0.263 nan 8.230 nan 0.000 0.432 33 K N -0.337 120.090 120.400 0.046 0.000 2.026 33 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 33 K C 1.720 178.365 176.600 0.074 0.000 1.048 33 K CA 1.533 57.855 56.287 0.058 0.000 0.929 33 K CB -0.166 32.356 32.500 0.038 0.000 0.713 33 K HN 0.245 nan 8.250 nan 0.000 0.439 34 D N 0.673 121.101 120.400 0.047 0.000 2.144 34 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 34 D C 1.875 178.196 176.300 0.036 0.000 0.984 34 D CA 1.221 55.242 54.000 0.035 0.000 0.834 34 D CB -0.059 40.751 40.800 0.017 0.000 0.955 34 D HN 0.177 nan 8.370 nan 0.000 0.465 35 M N -0.332 119.295 119.600 0.044 0.000 2.117 35 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 35 M C 2.267 178.603 176.300 0.061 0.000 1.065 35 M CA 1.233 56.556 55.300 0.039 0.000 1.114 35 M CB -0.350 32.274 32.600 0.039 0.000 1.361 35 M HN 0.180 nan 8.290 nan 0.000 0.408 36 H N 0.412 119.483 119.070 0.003 0.000 2.353 36 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 36 H C 1.599 176.929 175.328 0.004 0.000 1.090 36 H CA 1.530 57.581 56.048 0.005 0.000 1.327 36 H CB 0.295 30.062 29.762 0.008 0.000 1.383 36 H HN 0.294 nan 8.280 nan 0.000 0.508 37 E N -0.057 120.128 120.200 -0.025 0.000 2.107 37 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 37 E C 2.296 178.844 176.600 -0.086 0.000 0.982 37 E CA 0.888 57.235 56.400 -0.089 0.000 0.809 37 E CB -0.628 29.075 29.700 0.005 0.000 0.756 37 E HN 0.447 nan 8.360 nan 0.000 0.459 38 T N 2.068 116.595 114.554 -0.045 0.000 2.720 38 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 38 T C 1.875 176.541 174.700 -0.056 0.000 1.037 38 T CA 1.600 63.677 62.100 -0.038 0.000 1.144 38 T CB -0.211 68.644 68.868 -0.021 0.000 0.864 38 T HN 0.165 nan 8.240 nan 0.000 0.444 39 M N 0.515 120.070 119.600 -0.074 0.000 2.080 39 M HA -0.071 4.409 4.480 -0.000 0.000 0.260 39 M C 1.991 178.232 176.300 -0.098 0.000 1.068 39 M CA 1.730 56.984 55.300 -0.077 0.000 1.109 39 M CB -0.283 32.272 32.600 -0.075 0.000 1.342 39 M HN 0.220 nan 8.290 nan 0.000 0.405 40 L N -0.013 121.107 121.223 -0.173 0.000 2.093 40 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 40 L C 2.380 179.202 176.870 -0.081 0.000 1.085 40 L CA 1.035 55.786 54.840 -0.148 0.000 0.755 40 L CB -0.634 41.287 42.059 -0.230 0.000 0.904 40 L HN 0.387 nan 8.230 nan 0.000 0.435 41 I N 0.233 120.760 120.570 -0.072 0.000 2.361 41 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 41 I C 2.354 178.456 176.117 -0.025 0.000 1.133 41 I CA 1.160 62.436 61.300 -0.040 0.000 1.413 41 I CB -0.292 37.689 38.000 -0.032 0.000 1.073 41 I HN 0.190 nan 8.210 nan 0.000 0.424 42 A N -0.588 122.217 122.820 -0.026 0.000 2.278 42 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 42 A C 0.867 178.451 177.584 0.000 0.000 1.213 42 A CA 0.453 52.484 52.037 -0.010 0.000 0.840 42 A CB -0.265 18.729 19.000 -0.010 0.000 0.866 42 A HN 0.492 nan 8.150 nan 0.000 0.489 43 D N -2.007 118.389 120.400 -0.008 0.000 2.870 43 D HA -0.123 4.517 4.640 -0.000 0.000 0.228 43 D C 0.456 176.767 176.300 0.017 0.000 1.147 43 D CA 1.147 55.151 54.000 0.005 0.000 0.757 43 D CB -1.353 39.459 40.800 0.020 0.000 1.091 43 D HN 0.626 nan 8.370 nan 0.000 0.429 44 G N -1.172 107.628 108.800 0.000 0.000 2.462 44 G HA2 0.522 4.482 3.960 -0.000 0.000 0.319 44 G HA3 0.522 4.482 3.960 -0.000 0.000 0.319 44 G C 1.194 176.098 174.900 0.007 0.000 1.171 44 G CA -0.242 44.861 45.100 0.005 0.000 0.920 44 G HN 0.665 nan 8.290 nan 0.000 0.499 45 V N -1.834 118.089 119.914 0.014 0.000 3.605 45 V HA 0.627 4.747 4.120 -0.000 0.000 0.284 45 V C 0.771 176.853 176.094 -0.022 0.000 1.386 45 V CA 0.612 62.925 62.300 0.022 0.000 1.053 45 V CB 0.030 31.906 31.823 0.089 0.000 0.857 45 V HN 1.015 nan 8.190 nan 0.000 0.436 46 G N 0.278 109.054 108.800 -0.039 0.000 2.706 46 G HA2 0.686 4.646 3.960 -0.000 0.000 0.297 46 G HA3 0.686 4.646 3.960 -0.000 0.000 0.297 46 G C -2.219 172.683 174.900 0.004 0.000 1.403 46 G CA -0.675 44.415 45.100 -0.017 0.000 0.954 46 G HN 0.331 nan 8.290 nan 0.000 0.500 47 L N 0.755 121.991 121.223 0.023 0.000 2.513 47 L HA 0.855 5.195 4.340 -0.000 0.000 0.261 47 L C -0.422 176.441 176.870 -0.012 0.000 0.945 47 L CA -0.479 54.355 54.840 -0.009 0.000 0.848 47 L CB 1.939 43.989 42.059 -0.015 0.000 1.334 47 L HN 1.107 nan 8.230 nan 0.000 0.407 48 A N 2.908 125.674 122.820 -0.091 0.000 2.356 48 A HA 0.815 5.135 4.320 -0.000 0.000 0.323 48 A C 0.893 178.422 177.584 -0.092 0.000 1.119 48 A CA -0.033 51.960 52.037 -0.073 0.000 0.790 48 A CB 1.459 20.413 19.000 -0.077 0.000 1.273 48 A HN 1.299 nan 8.150 nan 0.000 0.452 49 A N 2.226 125.016 122.820 -0.050 0.000 1.917 49 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 49 A C -0.184 177.366 177.584 -0.057 0.000 1.182 49 A CA 2.195 54.204 52.037 -0.047 0.000 0.633 49 A CB -1.443 17.534 19.000 -0.039 0.000 0.819 49 A HN 0.622 nan 8.150 nan 0.000 0.448 50 P HA -0.175 nan 4.420 nan 0.000 0.221 50 P C 1.012 178.275 177.300 -0.062 0.000 1.145 50 P CA 1.238 64.312 63.100 -0.043 0.000 0.795 50 P CB -0.213 31.484 31.700 -0.005 0.000 0.775 51 Q N -0.135 119.593 119.800 -0.120 0.000 2.369 51 Q HA -0.008 4.332 4.340 -0.000 0.000 0.206 51 Q C 1.423 177.381 176.000 -0.069 0.000 0.963 51 Q CA 0.983 56.716 55.803 -0.116 0.000 0.894 51 Q CB -0.110 28.516 28.738 -0.186 0.000 0.965 51 Q HN 0.261 nan 8.270 nan 0.000 0.475 52 V N -4.619 115.261 119.914 -0.058 0.000 3.085 52 V HA 0.541 4.661 4.120 -0.000 0.000 0.345 52 V C 0.798 176.872 176.094 -0.033 0.000 1.397 52 V CA 0.157 62.433 62.300 -0.040 0.000 1.165 52 V CB -0.016 31.787 31.823 -0.032 0.000 1.153 52 V HN 0.260 nan 8.190 nan 0.000 0.495 53 G N 0.246 109.025 108.800 -0.034 0.000 2.143 53 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 53 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 53 G C -0.021 174.863 174.900 -0.027 0.000 0.991 53 G CA 0.167 45.251 45.100 -0.028 0.000 0.689 53 G HN 0.967 nan 8.290 nan 0.000 0.522 54 V N 1.061 120.957 119.914 -0.031 0.000 2.378 54 V HA 0.522 4.642 4.120 -0.000 0.000 0.288 54 V C 0.686 176.759 176.094 -0.036 0.000 1.016 54 V CA -0.032 62.248 62.300 -0.033 0.000 0.840 54 V CB 1.803 33.605 31.823 -0.035 0.000 0.994 54 V HN 0.260 nan 8.190 nan 0.000 0.431 55 S N 6.801 122.480 115.700 -0.034 0.000 3.983 55 S HA 0.453 4.923 4.470 -0.000 0.000 0.194 55 S C -0.139 174.431 174.600 -0.050 0.000 1.464 55 S CA -0.088 58.090 58.200 -0.036 0.000 1.021 55 S CB -0.706 62.479 63.200 -0.027 0.000 1.424 55 S HN 0.480 nan 8.310 nan 0.000 0.473 56 L N 0.949 122.137 121.223 -0.058 0.000 2.354 56 L HA 0.420 4.760 4.340 -0.000 0.000 0.264 56 L C 0.211 177.034 176.870 -0.077 0.000 1.008 56 L CA -0.838 53.958 54.840 -0.073 0.000 0.819 56 L CB 1.764 43.774 42.059 -0.081 0.000 1.339 56 L HN 0.151 nan 8.230 nan 0.000 0.420 57 Q N 2.045 121.793 119.800 -0.087 0.000 2.837 57 Q HA 0.295 4.635 4.340 -0.000 0.000 0.235 57 Q C -1.254 174.719 176.000 -0.044 0.000 1.348 57 Q CA -0.095 55.657 55.803 -0.084 0.000 0.990 57 Q CB 0.441 29.126 28.738 -0.089 0.000 1.570 57 Q HN 0.251 nan 8.270 nan 0.000 0.575 58 V N 0.912 120.808 119.914 -0.031 0.000 2.623 58 V HA 0.826 4.946 4.120 -0.000 0.000 0.304 58 V C -0.609 175.492 176.094 0.013 0.000 1.054 58 V CA -0.715 61.583 62.300 -0.003 0.000 0.882 58 V CB 1.753 33.566 31.823 -0.017 0.000 1.002 58 V HN 0.585 nan 8.190 nan 0.000 0.424 59 A N 3.662 126.507 122.820 0.040 0.000 2.593 59 A HA 0.988 5.308 4.320 -0.000 0.000 0.290 59 A C -1.599 176.025 177.584 0.067 0.000 1.126 59 A CA -0.704 51.363 52.037 0.049 0.000 0.695 59 A CB 2.346 21.385 19.000 0.065 0.000 1.290 59 A HN 1.331 nan 8.150 nan 0.000 0.414 60 V N 0.528 120.483 119.914 0.069 0.000 2.971 60 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 60 V C -1.204 174.938 176.094 0.080 0.000 1.130 60 V CA -0.107 62.243 62.300 0.085 0.000 0.964 60 V CB 2.057 33.947 31.823 0.113 0.000 1.029 60 V HN 1.887 nan 8.190 nan 0.000 0.427 61 V N 1.830 121.789 119.914 0.075 0.000 2.962 61 V HA 0.900 5.020 4.120 -0.000 0.000 0.313 61 V C -1.337 174.803 176.094 0.076 0.000 1.099 61 V CA -0.495 61.835 62.300 0.050 0.000 0.971 61 V CB 2.091 33.918 31.823 0.006 0.000 1.028 61 V HN 0.942 nan 8.190 nan 0.000 0.430 62 D N 1.484 121.928 120.400 0.074 0.000 2.318 62 D HA 0.445 5.085 4.640 -0.000 0.000 0.233 62 D C -0.006 176.347 176.300 0.088 0.000 1.348 62 D CA 0.338 54.400 54.000 0.104 0.000 0.983 62 D CB 1.752 42.677 40.800 0.210 0.000 1.416 62 D HN 0.689 nan 8.370 nan 0.000 0.558 63 V N 0.568 120.534 119.914 0.087 0.000 2.785 63 V HA 0.468 4.588 4.120 -0.000 0.000 0.226 63 V C 0.540 176.700 176.094 0.110 0.000 1.127 63 V CA 0.412 62.794 62.300 0.137 0.000 1.193 63 V CB -0.403 31.540 31.823 0.201 0.000 0.926 63 V HN 0.247 nan 8.190 nan 0.000 0.507 64 D N 1.375 121.831 120.400 0.093 0.000 2.339 64 D HA 0.186 4.826 4.640 -0.000 0.000 0.245 64 D C 0.542 176.871 176.300 0.048 0.000 1.115 64 D CA 0.037 54.076 54.000 0.064 0.000 0.917 64 D CB 1.474 42.307 40.800 0.056 0.000 1.192 64 D HN 0.354 nan 8.370 nan 0.000 0.428 65 D N 0.412 120.834 120.400 0.037 0.000 2.149 65 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 65 D C 1.476 177.788 176.300 0.020 0.000 0.972 65 D CA 0.848 54.866 54.000 0.030 0.000 0.835 65 D CB 0.139 40.953 40.800 0.024 0.000 0.966 65 D HN 0.538 nan 8.370 nan 0.000 0.476 66 D N 0.574 120.985 120.400 0.017 0.000 2.084 66 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 66 D C 1.760 178.062 176.300 0.005 0.000 0.990 66 D CA 1.252 55.258 54.000 0.010 0.000 0.826 66 D CB -0.879 39.927 40.800 0.011 0.000 0.971 66 D HN 0.076 nan 8.370 nan 0.000 0.453 67 T N -0.079 114.482 114.554 0.011 0.000 2.639 67 T HA 0.263 4.613 4.350 -0.000 0.000 0.261 67 T C 1.363 176.059 174.700 -0.006 0.000 1.053 67 T CA 1.902 64.003 62.100 0.002 0.000 1.158 67 T CB -0.877 67.999 68.868 0.014 0.000 0.863 67 T HN 0.730 nan 8.240 nan 0.000 0.413 68 G N 1.199 110.006 108.800 0.012 0.000 2.568 68 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.222 68 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.222 68 G C -0.379 174.527 174.900 0.010 0.000 1.321 68 G CA -0.184 44.923 45.100 0.012 0.000 0.893 68 G HN 0.631 nan 8.290 nan 0.000 0.569 69 K N 0.133 120.521 120.400 -0.021 0.000 2.379 69 K HA 0.481 4.801 4.320 -0.000 0.000 0.284 69 K C -0.170 176.390 176.600 -0.066 0.000 1.044 69 K CA -0.156 56.099 56.287 -0.054 0.000 0.974 69 K CB -0.048 32.292 32.500 -0.266 0.000 0.962 69 K HN 0.424 nan 8.250 nan 0.000 0.474 70 I N 4.828 125.384 120.570 -0.023 0.000 2.420 70 I HA 0.150 4.320 4.170 -0.000 0.000 0.282 70 I C -0.454 175.681 176.117 0.031 0.000 1.019 70 I CA -0.597 60.688 61.300 -0.025 0.000 1.130 70 I CB 1.700 39.697 38.000 -0.006 0.000 1.262 70 I HN 0.607 nan 8.210 nan 0.000 0.454 71 E N 7.028 127.250 120.200 0.037 0.000 2.283 71 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 71 E C -1.026 175.700 176.600 0.210 0.000 1.027 71 E CA -0.563 55.895 56.400 0.096 0.000 0.843 71 E CB 1.904 31.649 29.700 0.074 0.000 1.062 71 E HN 0.440 nan 8.360 nan 0.000 0.401 72 L N 4.538 125.869 121.223 0.181 0.000 2.372 72 L HA 0.517 4.857 4.340 -0.000 0.000 0.274 72 L C -0.649 176.291 176.870 0.117 0.000 0.988 72 L CA -0.517 54.437 54.840 0.190 0.000 0.833 72 L CB 1.027 43.169 42.059 0.138 0.000 1.236 72 L HN 0.407 nan 8.230 nan 0.000 0.410 73 I N 3.529 124.163 120.570 0.107 0.000 2.433 73 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 73 I C -0.115 176.034 176.117 0.053 0.000 1.001 73 I CA -0.627 60.731 61.300 0.096 0.000 1.119 73 I CB 1.646 39.771 38.000 0.208 0.000 1.289 73 I HN 0.601 nan 8.210 nan 0.000 0.438 74 N N 3.338 122.058 118.700 0.032 0.000 2.714 74 N HA -0.128 4.611 4.740 -0.000 0.000 0.252 74 N C -2.377 173.135 175.510 0.004 0.000 1.014 74 N CA 0.315 53.379 53.050 0.024 0.000 0.735 74 N CB -1.391 37.129 38.487 0.055 0.000 0.924 74 N HN 0.407 nan 8.380 nan 0.000 0.540 75 P HA 0.191 nan 4.420 nan 0.000 0.275 75 P C -0.178 177.141 177.300 0.032 0.000 1.228 75 P CA 0.055 63.151 63.100 -0.007 0.000 0.786 75 P CB 1.174 32.887 31.700 0.021 0.000 0.927 76 S N 1.805 117.503 115.700 -0.002 0.000 2.549 76 S HA 0.595 5.065 4.470 -0.000 0.000 0.280 76 S C -0.440 174.153 174.600 -0.011 0.000 1.109 76 S CA -0.948 57.258 58.200 0.009 0.000 0.905 76 S CB 0.988 64.188 63.200 -0.001 0.000 1.081 76 S HN 0.290 nan 8.310 nan 0.000 0.477 77 I N 2.970 123.532 120.570 -0.013 0.000 2.315 77 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 77 I C 0.629 176.737 176.117 -0.016 0.000 1.006 77 I CA -0.678 60.609 61.300 -0.021 0.000 1.265 77 I CB 1.071 39.057 38.000 -0.023 0.000 1.387 77 I HN 0.678 nan 8.210 nan 0.000 0.475 78 L N 4.855 126.071 121.223 -0.012 0.000 2.354 78 L HA 0.235 4.574 4.340 -0.000 0.000 0.212 78 L C 0.401 177.286 176.870 0.025 0.000 1.091 78 L CA 0.701 55.544 54.840 0.005 0.000 0.828 78 L CB -0.102 41.964 42.059 0.011 0.000 0.973 78 L HN 0.587 nan 8.230 nan 0.000 0.461 79 E N 0.179 120.398 120.200 0.032 0.000 2.372 79 E HA 0.471 4.821 4.350 -0.000 0.000 0.279 79 E C -1.258 175.393 176.600 0.085 0.000 0.946 79 E CA -0.470 55.982 56.400 0.087 0.000 0.769 79 E CB 2.947 32.752 29.700 0.175 0.000 1.230 79 E HN -0.020 nan 8.360 nan 0.000 0.442 80 K N 1.807 122.280 120.400 0.121 0.000 2.468 80 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 80 K C -0.652 176.058 176.600 0.183 0.000 0.932 80 K CA -0.928 55.435 56.287 0.127 0.000 0.794 80 K CB 2.320 34.854 32.500 0.057 0.000 1.241 80 K HN 0.177 nan 8.250 nan 0.000 0.428 81 R N 0.750 121.402 120.500 0.252 0.000 2.651 81 R HA 0.572 4.912 4.340 -0.000 0.000 0.278 81 R C -0.341 176.037 176.300 0.131 0.000 1.010 81 R CA -0.531 55.664 56.100 0.159 0.000 0.896 81 R CB 1.890 32.246 30.300 0.093 0.000 1.211 81 R HN 0.913 nan 8.270 nan 0.000 0.456 82 G N 1.714 110.557 108.800 0.072 0.000 2.860 82 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.553 82 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.553 82 G C -0.978 173.959 174.900 0.061 0.000 1.439 82 G CA -0.518 44.618 45.100 0.061 0.000 0.879 82 G HN 0.545 nan 8.290 nan 0.000 0.545 83 E N -0.343 119.888 120.200 0.051 0.000 2.367 83 E HA 0.588 4.938 4.350 -0.000 0.000 0.273 83 E C -0.232 176.398 176.600 0.051 0.000 0.903 83 E CA -0.713 55.715 56.400 0.047 0.000 0.764 83 E CB 2.046 31.767 29.700 0.034 0.000 1.252 83 E HN 0.810 nan 8.360 nan 0.000 0.446 84 Q N -0.172 119.660 119.800 0.054 0.000 2.345 84 Q HA 0.673 5.013 4.340 -0.000 0.000 0.275 84 Q C -1.464 174.573 176.000 0.063 0.000 1.063 84 Q CA -0.929 54.911 55.803 0.061 0.000 0.819 84 Q CB 2.099 30.882 28.738 0.075 0.000 1.356 84 Q HN 0.205 nan 8.270 nan 0.000 0.418 85 V N 1.181 121.133 119.914 0.064 0.000 2.540 85 V HA 0.955 5.075 4.120 -0.000 0.000 0.302 85 V C 0.086 176.235 176.094 0.091 0.000 1.035 85 V CA 0.229 62.570 62.300 0.068 0.000 0.873 85 V CB 1.416 33.269 31.823 0.050 0.000 0.992 85 V HN 1.027 nan 8.190 nan 0.000 0.428 86 G N 4.888 113.762 108.800 0.122 0.000 2.349 86 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 86 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 86 G C -3.455 171.577 174.900 0.221 0.000 1.380 86 G CA -0.732 44.459 45.100 0.152 0.000 0.811 86 G HN 0.495 nan 8.290 nan 0.000 0.519 87 P HA 0.321 nan 4.420 nan 0.000 0.275 87 P C -0.804 176.662 177.300 0.276 0.000 1.227 87 P CA 0.354 63.624 63.100 0.284 0.000 0.781 87 P CB 2.026 33.726 31.700 0.001 0.000 0.906 88 E N 0.647 121.054 120.200 0.344 0.000 2.314 88 E HA 0.623 4.973 4.350 -0.000 0.000 0.272 88 E C -0.674 175.987 176.600 0.102 0.000 0.884 88 E CA -0.861 55.661 56.400 0.203 0.000 0.753 88 E CB 1.985 31.800 29.700 0.193 0.000 1.213 88 E HN 0.623 nan 8.360 nan 0.000 0.432 89 G N 0.511 109.184 108.800 -0.212 0.000 3.015 89 G HA2 0.639 4.599 3.960 -0.000 0.000 0.281 89 G HA3 0.639 4.599 3.960 -0.000 0.000 0.281 89 G C -1.508 172.927 174.900 -0.775 0.000 1.386 89 G CA -0.461 44.313 45.100 -0.543 0.000 0.959 89 G HN 0.598 nan 8.290 nan 0.000 0.522 90 C N 0.006 119.004 119.300 -0.503 0.000 3.046 90 C HA 0.402 4.862 4.460 -0.000 0.000 0.388 90 C C 1.405 176.428 174.990 0.055 0.000 1.041 90 C CA -0.628 58.288 59.018 -0.170 0.000 1.241 90 C CB 0.133 27.895 27.740 0.038 0.000 1.638 90 C HN 0.745 nan 8.230 nan 0.000 0.539 91 L N 3.108 124.369 121.223 0.063 0.000 2.265 91 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 91 L C 2.239 179.165 176.870 0.093 0.000 1.117 91 L CA 1.441 56.317 54.840 0.059 0.000 0.782 91 L CB -0.194 41.880 42.059 0.024 0.000 0.914 91 L HN 0.803 nan 8.230 nan 0.000 0.441 92 S N -1.010 114.797 115.700 0.178 0.000 2.562 92 S HA 0.096 4.566 4.470 -0.000 0.000 0.221 92 S C 0.246 174.817 174.600 -0.048 0.000 0.975 92 S CA 0.361 58.603 58.200 0.069 0.000 0.918 92 S CB 0.006 63.258 63.200 0.086 0.000 0.772 92 S HN 0.203 nan 8.310 nan 0.000 0.531 93 F N 2.296 122.326 119.950 0.133 0.000 2.531 93 F HA 0.336 4.862 4.527 -0.000 0.000 0.333 93 F C -2.575 173.251 175.800 0.044 0.000 1.292 93 F CA -2.851 55.237 58.000 0.147 0.000 1.184 93 F CB 0.634 39.802 39.000 0.280 0.000 1.426 93 F HN -0.120 nan 8.300 nan 0.000 0.559 94 P HA 0.053 nan 4.420 nan 0.000 0.260 94 P C 0.988 178.340 177.300 0.087 0.000 1.172 94 P CA 1.227 64.379 63.100 0.085 0.000 0.760 94 P CB 0.878 32.617 31.700 0.065 0.000 0.773 95 G N 1.789 110.621 108.800 0.053 0.000 2.189 95 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 95 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 95 G C -0.195 174.762 174.900 0.095 0.000 0.975 95 G CA 0.131 45.323 45.100 0.154 0.000 0.644 95 G HN 0.603 nan 8.290 nan 0.000 0.537 96 L N 0.949 122.130 121.223 -0.070 0.000 2.264 96 L HA 0.784 5.124 4.340 -0.000 0.000 0.289 96 L C -0.641 176.178 176.870 -0.085 0.000 1.044 96 L CA -1.377 53.508 54.840 0.074 0.000 0.807 96 L CB 0.456 42.655 42.059 0.235 0.000 1.192 96 L HN 0.136 nan 8.230 nan 0.000 0.425 97 Y N 3.302 123.868 120.300 0.443 0.000 2.442 97 Y HA 0.792 5.341 4.550 -0.000 0.000 0.344 97 Y C 0.508 176.784 175.900 0.627 0.000 0.976 97 Y CA -0.611 57.782 58.100 0.489 0.000 1.040 97 Y CB 2.431 41.084 38.460 0.322 0.000 1.228 97 Y HN 0.676 nan 8.280 nan 0.000 0.451 98 G N 0.975 110.168 108.800 0.655 0.000 2.672 98 G HA2 0.450 4.410 3.960 -0.000 0.000 0.292 98 G HA3 0.450 4.410 3.960 -0.000 0.000 0.292 98 G C -1.886 173.117 174.900 0.172 0.000 1.375 98 G CA -0.957 44.218 45.100 0.125 0.000 0.890 98 G HN 0.521 nan 8.290 nan 0.000 0.476 99 E N -0.171 119.921 120.200 -0.181 0.000 2.259 99 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 99 E C -0.785 175.802 176.600 -0.022 0.000 1.037 99 E CA -0.326 56.080 56.400 0.011 0.000 0.854 99 E CB 1.165 30.802 29.700 -0.106 0.000 1.051 99 E HN 0.175 nan 8.360 nan 0.000 0.409 100 V N 4.321 124.279 119.914 0.073 0.000 2.709 100 V HA 0.222 4.341 4.120 -0.000 0.000 0.308 100 V C -0.484 175.643 176.094 0.055 0.000 1.062 100 V CA -0.876 61.453 62.300 0.049 0.000 0.901 100 V CB 1.802 33.696 31.823 0.119 0.000 1.003 100 V HN 0.758 nan 8.190 nan 0.000 0.425 101 E N 4.640 124.855 120.200 0.025 0.000 2.227 101 E HA 0.545 4.895 4.350 -0.000 0.000 0.282 101 E C -0.757 175.863 176.600 0.033 0.000 1.015 101 E CA -0.647 55.771 56.400 0.030 0.000 0.823 101 E CB 0.815 30.523 29.700 0.013 0.000 1.081 101 E HN 0.503 nan 8.360 nan 0.000 0.396 102 R N 1.839 122.365 120.500 0.043 0.000 2.867 102 R HA 0.518 4.858 4.340 -0.000 0.000 0.268 102 R C -0.798 175.526 176.300 0.040 0.000 1.014 102 R CA -0.898 55.225 56.100 0.038 0.000 0.946 102 R CB 1.532 31.859 30.300 0.044 0.000 1.208 102 R HN 0.611 nan 8.270 nan 0.000 0.477 103 A N 0.477 123.317 122.820 0.034 0.000 2.483 103 A HA 0.006 4.326 4.320 -0.000 0.000 0.238 103 A C 0.710 178.329 177.584 0.058 0.000 1.070 103 A CA 0.244 52.309 52.037 0.047 0.000 0.770 103 A CB 0.105 19.130 19.000 0.043 0.000 1.008 103 A HN 0.750 nan 8.150 nan 0.000 0.497 104 D N -0.920 119.531 120.400 0.085 0.000 2.216 104 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 104 D C 0.068 176.450 176.300 0.137 0.000 0.960 104 D CA 1.085 55.145 54.000 0.099 0.000 0.861 104 D CB 0.041 40.900 40.800 0.099 0.000 0.985 104 D HN 0.532 nan 8.370 nan 0.000 0.493 105 Y N 1.000 121.315 120.300 0.025 0.000 2.393 105 Y HA 0.485 5.035 4.550 -0.000 0.000 0.341 105 Y C -0.838 175.076 175.900 0.023 0.000 0.988 105 Y CA -1.154 56.961 58.100 0.025 0.000 1.078 105 Y CB 0.854 39.328 38.460 0.022 0.000 1.203 105 Y HN -0.037 nan 8.280 nan 0.000 0.453 106 I N 2.849 122.954 120.570 -0.775 0.000 2.865 106 I HA 0.601 4.771 4.170 -0.000 0.000 0.302 106 I C -1.829 173.809 176.117 -0.798 0.000 1.140 106 I CA -1.271 59.669 61.300 -0.600 0.000 1.021 106 I CB 2.465 40.321 38.000 -0.241 0.000 1.233 106 I HN 0.641 nan 8.210 nan 0.000 0.427 107 K N 4.051 124.206 120.400 -0.409 0.000 2.358 107 K HA 0.724 5.044 4.320 -0.000 0.000 0.260 107 K C -1.817 174.730 176.600 -0.088 0.000 0.956 107 K CA -0.559 55.608 56.287 -0.200 0.000 0.834 107 K CB 2.132 34.626 32.500 -0.010 0.000 1.102 107 K HN 0.646 nan 8.250 nan 0.000 0.431 108 V N 4.198 124.084 119.914 -0.046 0.000 2.628 108 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 108 V C -0.424 175.660 176.094 -0.016 0.000 1.045 108 V CA -0.965 61.324 62.300 -0.018 0.000 0.905 108 V CB 1.680 33.509 31.823 0.010 0.000 0.997 108 V HN 0.763 nan 8.190 nan 0.000 0.436 109 R N 2.786 123.247 120.500 -0.066 0.000 2.387 109 R HA 0.835 5.175 4.340 -0.000 0.000 0.314 109 R C -0.710 175.436 176.300 -0.256 0.000 0.958 109 R CA -0.052 55.962 56.100 -0.142 0.000 0.846 109 R CB 1.579 31.826 30.300 -0.089 0.000 1.147 109 R HN 0.953 nan 8.270 nan 0.000 0.447 110 A N 3.516 125.990 122.820 -0.575 0.000 2.581 110 A HA 0.407 4.727 4.320 -0.000 0.000 0.290 110 A C -1.626 175.432 177.584 -0.877 0.000 1.119 110 A CA -0.825 50.844 52.037 -0.613 0.000 0.670 110 A CB 1.866 20.567 19.000 -0.499 0.000 1.280 110 A HN 0.700 nan 8.150 nan 0.000 0.425 111 Q N 0.256 119.803 119.800 -0.422 0.000 2.301 111 Q HA 0.447 4.787 4.340 -0.000 0.000 0.267 111 Q C -0.423 175.626 176.000 0.083 0.000 1.035 111 Q CA -1.026 54.647 55.803 -0.217 0.000 0.856 111 Q CB 1.776 30.485 28.738 -0.049 0.000 1.337 111 Q HN 0.848 nan 8.270 nan 0.000 0.450 112 N N -0.302 118.528 118.700 0.218 0.000 2.476 112 N HA 0.191 4.930 4.740 -0.000 0.000 0.287 112 N C 0.322 175.954 175.510 0.202 0.000 1.262 112 N CA -0.461 52.770 53.050 0.303 0.000 0.980 112 N CB 0.530 39.170 38.487 0.254 0.000 1.163 112 N HN 0.419 nan 8.380 nan 0.000 0.592 113 R N -0.795 119.815 120.500 0.183 0.000 2.170 113 R HA -0.055 4.285 4.340 -0.000 0.000 0.242 113 R C 1.357 177.785 176.300 0.213 0.000 1.145 113 R CA 1.454 57.682 56.100 0.214 0.000 0.984 113 R CB -0.262 30.113 30.300 0.125 0.000 0.869 113 R HN 0.525 nan 8.270 nan 0.000 0.455 114 R N -0.921 119.603 120.500 0.039 0.000 2.317 114 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 114 R C 0.929 176.991 176.300 -0.397 0.000 0.914 114 R CA 0.517 56.577 56.100 -0.066 0.000 1.060 114 R CB 0.826 31.096 30.300 -0.051 0.000 1.015 114 R HN 0.397 nan 8.270 nan 0.000 0.498 115 G N 1.154 109.496 108.800 -0.763 0.000 2.175 115 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 115 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 115 G C -0.179 174.388 174.900 -0.555 0.000 0.982 115 G CA -0.379 43.891 45.100 -1.384 0.000 0.641 115 G HN 0.045 nan 8.290 nan 0.000 0.527 116 K N 0.777 121.015 120.400 -0.270 0.000 2.298 116 K HA 0.496 4.816 4.320 -0.000 0.000 0.280 116 K C 0.582 177.138 176.600 -0.073 0.000 1.032 116 K CA -0.400 55.814 56.287 -0.121 0.000 0.958 116 K CB 1.965 34.448 32.500 -0.029 0.000 0.978 116 K HN 0.120 nan 8.250 nan 0.000 0.472 117 V N 5.277 125.141 119.914 -0.083 0.000 2.530 117 V HA 0.262 4.382 4.120 -0.000 0.000 0.282 117 V C -0.068 176.018 176.094 -0.013 0.000 1.048 117 V CA -0.337 61.886 62.300 -0.128 0.000 0.997 117 V CB -0.334 31.425 31.823 -0.108 0.000 0.987 117 V HN 0.614 nan 8.190 nan 0.000 0.477 118 F N 3.942 123.882 119.950 -0.017 0.000 2.611 118 F HA 0.869 5.396 4.527 0.000 0.000 0.324 118 F C -1.027 174.770 175.800 -0.005 0.000 1.061 118 F CA -1.685 56.308 58.000 -0.012 0.000 0.954 118 F CB 1.417 40.410 39.000 -0.012 0.000 1.301 118 F HN 0.192 nan 8.300 nan 0.000 0.482 119 L N 2.679 124.097 121.223 0.325 0.000 2.346 119 L HA 0.668 5.007 4.340 -0.000 0.000 0.276 119 L C -1.368 175.656 176.870 0.256 0.000 1.006 119 L CA -1.040 53.922 54.840 0.203 0.000 0.817 119 L CB 1.951 44.075 42.059 0.108 0.000 1.272 119 L HN 0.727 nan 8.230 nan 0.000 0.421 120 L N 2.818 124.162 121.223 0.202 0.000 2.410 120 L HA 0.505 4.845 4.340 -0.000 0.000 0.270 120 L C -0.992 175.900 176.870 0.036 0.000 0.983 120 L CA -0.023 54.900 54.840 0.139 0.000 0.822 120 L CB 2.185 44.367 42.059 0.206 0.000 1.285 120 L HN 0.516 nan 8.230 nan 0.000 0.409 121 E N 3.610 123.818 120.200 0.013 0.000 2.183 121 E HA 0.829 5.179 4.350 -0.000 0.000 0.271 121 E C -1.155 175.406 176.600 -0.065 0.000 0.919 121 E CA -0.856 55.507 56.400 -0.062 0.000 0.781 121 E CB 1.999 31.747 29.700 0.081 0.000 1.140 121 E HN 0.806 nan 8.360 nan 0.000 0.402 122 A N 3.078 125.795 122.820 -0.171 0.000 2.556 122 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 122 A C -1.047 176.496 177.584 -0.069 0.000 1.091 122 A CA -0.702 51.290 52.037 -0.075 0.000 0.704 122 A CB 1.649 20.611 19.000 -0.062 0.000 1.300 122 A HN 0.616 nan 8.150 nan 0.000 0.406 123 E N -0.365 119.850 120.200 0.025 0.000 2.446 123 E HA 0.601 4.951 4.350 -0.000 0.000 0.276 123 E C 0.489 177.133 176.600 0.074 0.000 0.969 123 E CA -0.500 55.944 56.400 0.074 0.000 0.800 123 E CB 2.001 31.783 29.700 0.137 0.000 1.341 123 E HN 1.786 nan 8.360 nan 0.000 0.460 124 G N 0.967 109.822 108.800 0.091 0.000 2.596 124 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.295 124 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.295 124 G C 0.494 175.481 174.900 0.146 0.000 1.240 124 G CA 0.765 45.936 45.100 0.120 0.000 0.985 124 G HN 0.526 nan 8.290 nan 0.000 0.555 125 F N 0.595 120.557 119.950 0.019 0.000 2.171 125 F HA 0.083 4.610 4.527 -0.000 0.000 0.300 125 F C 2.621 178.428 175.800 0.012 0.000 1.090 125 F CA 2.345 60.352 58.000 0.012 0.000 1.293 125 F CB -0.420 38.583 39.000 0.005 0.000 1.013 125 F HN 0.387 nan 8.300 nan 0.000 0.486 126 L N 0.478 121.697 121.223 -0.008 0.000 2.056 126 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 126 L C 2.388 179.188 176.870 -0.117 0.000 1.078 126 L CA 2.082 56.862 54.840 -0.099 0.000 0.749 126 L CB -1.333 40.725 42.059 -0.003 0.000 0.901 126 L HN 0.095 nan 8.230 nan 0.000 0.433 127 A N -0.358 122.426 122.820 -0.060 0.000 1.930 127 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 127 A C 2.528 180.069 177.584 -0.071 0.000 1.175 127 A CA 1.620 53.622 52.037 -0.060 0.000 0.627 127 A CB -0.642 18.336 19.000 -0.037 0.000 0.815 127 A HN 0.534 nan 8.150 nan 0.000 0.443 128 R N -0.238 120.205 120.500 -0.095 0.000 2.073 128 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 128 R C 2.291 178.499 176.300 -0.154 0.000 1.134 128 R CA 1.537 57.579 56.100 -0.096 0.000 0.952 128 R CB -0.463 29.786 30.300 -0.085 0.000 0.850 128 R HN 0.397 nan 8.270 nan 0.000 0.433 129 A N 1.203 123.822 122.820 -0.335 0.000 1.908 129 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 129 A C 2.199 179.737 177.584 -0.077 0.000 1.181 129 A CA 1.587 53.451 52.037 -0.289 0.000 0.627 129 A CB -0.549 18.205 19.000 -0.410 0.000 0.818 129 A HN 0.403 nan 8.150 nan 0.000 0.445 130 I N -0.773 119.758 120.570 -0.065 0.000 2.226 130 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 130 I C 2.811 178.948 176.117 0.033 0.000 1.100 130 I CA 1.568 62.868 61.300 -0.000 0.000 1.374 130 I CB -0.457 37.538 38.000 -0.010 0.000 1.057 130 I HN 0.445 nan 8.210 nan 0.000 0.413 131 Q N -0.384 119.427 119.800 0.018 0.000 2.084 131 Q HA -0.293 4.047 4.340 -0.000 0.000 0.202 131 Q C 2.121 178.158 176.000 0.061 0.000 0.978 131 Q CA 2.001 57.824 55.803 0.032 0.000 0.844 131 Q CB -0.327 28.421 28.738 0.017 0.000 0.898 131 Q HN 0.598 nan 8.270 nan 0.000 0.426 132 H N 0.419 119.472 119.070 -0.029 0.000 2.353 132 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 132 H C 1.761 177.103 175.328 0.024 0.000 1.090 132 H CA 1.470 57.498 56.048 -0.033 0.000 1.327 132 H CB 0.389 30.112 29.762 -0.065 0.000 1.383 132 H HN 0.106 nan 8.280 nan 0.000 0.508 133 E N 0.508 120.872 120.200 0.274 0.000 2.107 133 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 133 E C 2.486 179.192 176.600 0.176 0.000 0.982 133 E CA 0.847 57.419 56.400 0.287 0.000 0.809 133 E CB -0.072 29.748 29.700 0.199 0.000 0.756 133 E HN 0.638 nan 8.360 nan 0.000 0.459 134 I N 1.439 122.080 120.570 0.118 0.000 2.252 134 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 134 I C 1.789 178.000 176.117 0.157 0.000 1.102 134 I CA 1.036 62.412 61.300 0.126 0.000 1.385 134 I CB -0.241 37.827 38.000 0.113 0.000 1.064 134 I HN -0.050 nan 8.210 nan 0.000 0.414 135 D N 0.170 120.610 120.400 0.067 0.000 2.133 135 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 135 D C 2.123 178.432 176.300 0.015 0.000 0.997 135 D CA 1.294 55.306 54.000 0.019 0.000 0.840 135 D CB -0.426 40.294 40.800 -0.133 0.000 0.947 135 D HN 0.355 nan 8.370 nan 0.000 0.452 136 H N 0.153 119.217 119.070 -0.010 0.000 2.390 136 H HA -0.068 4.488 4.556 -0.000 0.000 0.298 136 H C 2.187 177.500 175.328 -0.025 0.000 1.106 136 H CA 0.738 56.785 56.048 -0.002 0.000 1.297 136 H CB -0.251 29.521 29.762 0.017 0.000 1.375 136 H HN 0.229 nan 8.280 nan 0.000 0.509 137 L N 0.000 121.258 121.223 0.057 0.000 2.456 137 L HA -0.121 4.219 4.340 -0.000 0.000 0.224 137 L C 1.190 177.819 176.870 -0.402 0.000 1.148 137 L CA 0.820 55.562 54.840 -0.163 0.000 0.825 137 L CB -0.234 41.689 42.059 -0.227 0.000 0.937 137 L HN 0.318 nan 8.230 nan 0.000 0.450 138 H N -0.382 118.710 119.070 0.037 0.000 2.528 138 H HA 0.225 4.781 4.556 -0.000 0.000 0.282 138 H C 1.348 176.689 175.328 0.022 0.000 1.097 138 H CA 0.653 56.713 56.048 0.019 0.000 1.121 138 H CB 0.884 30.649 29.762 0.004 0.000 1.590 138 H HN 0.326 nan 8.280 nan 0.000 0.553 139 G N 1.363 110.213 108.800 0.082 0.000 2.160 139 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 139 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 139 G C 0.067 175.009 174.900 0.070 0.000 1.008 139 G CA 0.418 45.567 45.100 0.083 0.000 0.724 139 G HN 0.219 nan 8.290 nan 0.000 0.514 140 V N 1.261 121.199 119.914 0.040 0.000 2.435 140 V HA 0.671 4.791 4.120 -0.000 0.000 0.290 140 V C 0.707 176.728 176.094 -0.121 0.000 1.030 140 V CA -0.707 61.581 62.300 -0.021 0.000 0.881 140 V CB 1.686 33.492 31.823 -0.027 0.000 0.983 140 V HN 0.317 nan 8.190 nan 0.000 0.445 141 L N 4.285 125.456 121.223 -0.087 0.000 2.334 141 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 141 L C 1.223 178.002 176.870 -0.152 0.000 1.020 141 L CA -0.636 54.143 54.840 -0.102 0.000 0.812 141 L CB 1.471 43.600 42.059 0.117 0.000 1.264 141 L HN 0.810 nan 8.230 nan 0.000 0.439 142 F N -0.566 119.146 119.950 -0.397 0.000 2.269 142 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 142 F C 2.175 177.819 175.800 -0.260 0.000 1.082 142 F CA 1.063 58.882 58.000 -0.301 0.000 1.360 142 F CB -0.782 38.114 39.000 -0.175 0.000 1.041 142 F HN 0.642 nan 8.300 nan 0.000 0.512 143 T N -1.374 112.534 114.554 -1.076 0.000 2.897 143 T HA -0.200 4.150 4.350 -0.000 0.000 0.271 143 T C 1.920 176.376 174.700 -0.407 0.000 1.084 143 T CA 1.183 62.760 62.100 -0.872 0.000 1.123 143 T CB -1.034 67.378 68.868 -0.760 0.000 0.865 143 T HN 0.538 nan 8.240 nan 0.000 0.496 144 S N 1.246 116.774 115.700 -0.286 0.000 2.515 144 S HA 0.100 4.570 4.470 -0.000 0.000 0.231 144 S C 1.585 176.095 174.600 -0.151 0.000 0.987 144 S CA 0.126 58.227 58.200 -0.166 0.000 0.936 144 S CB -0.285 62.850 63.200 -0.109 0.000 0.766 144 S HN 0.648 nan 8.310 nan 0.000 0.528 145 K N 0.621 120.914 120.400 -0.178 0.000 2.402 145 K HA 0.339 4.658 4.320 -0.000 0.000 0.204 145 K C -0.635 175.865 176.600 -0.166 0.000 1.056 145 K CA -0.146 56.063 56.287 -0.130 0.000 1.069 145 K CB 1.159 33.616 32.500 -0.072 0.000 0.888 145 K HN 0.155 nan 8.250 nan 0.000 0.546 146 V N 2.589 122.331 119.914 -0.286 0.000 2.572 146 V HA -0.062 4.058 4.120 -0.000 0.000 0.291 146 V C 1.606 177.495 176.094 -0.342 0.000 1.039 146 V CA 0.719 62.778 62.300 -0.401 0.000 1.055 146 V CB 1.162 32.500 31.823 -0.808 0.000 0.969 146 V HN 0.446 nan 8.190 nan 0.000 0.482 147 T N 2.434 116.814 114.554 -0.290 0.000 3.040 147 T HA 0.172 4.522 4.350 -0.000 0.000 0.252 147 T C 0.524 175.074 174.700 -0.250 0.000 1.064 147 T CA 0.015 61.989 62.100 -0.210 0.000 1.110 147 T CB 0.149 68.934 68.868 -0.138 0.000 0.921 147 T HN 0.758 nan 8.240 nan 0.000 0.480 148 R N -0.838 119.434 120.500 -0.380 0.000 2.604 148 R HA 0.533 4.873 4.340 -0.000 0.000 0.261 148 R C -2.011 173.938 176.300 -0.586 0.000 1.080 148 R CA -1.044 54.833 56.100 -0.371 0.000 0.917 148 R CB 0.519 30.668 30.300 -0.251 0.000 1.252 148 R HN 0.141 nan 8.270 nan 0.000 0.456 149 Y N 1.007 121.149 120.300 -0.263 0.000 2.403 149 Y HA 0.394 4.944 4.550 -0.000 0.000 0.323 149 Y C -0.109 175.603 175.900 -0.312 0.000 1.226 149 Y CA -0.532 57.417 58.100 -0.252 0.000 1.235 149 Y CB 1.103 39.518 38.460 -0.075 0.000 1.248 149 Y HN 0.411 nan 8.280 nan 0.000 0.489 150 Y N 0.519 120.960 120.300 0.236 0.000 2.301 150 Y HA 0.193 4.743 4.550 -0.000 0.000 0.325 150 Y C 0.656 176.634 175.900 0.130 0.000 1.203 150 Y CA -1.086 57.102 58.100 0.147 0.000 1.255 150 Y CB 0.506 39.039 38.460 0.123 0.000 1.232 150 Y HN 0.561 nan 8.280 nan 0.000 0.501 151 E N 0.000 120.340 120.200 0.234 0.000 2.725 151 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 151 E CA 0.000 56.490 56.400 0.150 0.000 0.976 151 E CB 0.000 29.763 29.700 0.106 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440