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 1ws1_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 0.010 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 A N 1.149 123.974 122.820 0.009 0.000 2.435 2 A HA 0.863 5.183 4.320 -0.000 0.000 0.304 2 A C -1.358 176.228 177.584 0.003 0.000 1.064 2 A CA -0.925 51.115 52.037 0.005 0.000 0.727 2 A CB 1.946 20.948 19.000 0.002 0.000 1.284 2 A HN 1.256 nan 8.150 nan 0.000 0.415 3 V N 3.648 123.562 119.914 -0.000 0.000 2.353 3 V HA 0.214 4.334 4.120 -0.000 0.000 0.264 3 V C 0.180 176.271 176.094 -0.006 0.000 1.049 3 V CA -0.047 62.250 62.300 -0.004 0.000 0.896 3 V CB 0.064 31.884 31.823 -0.005 0.000 1.025 3 V HN 0.699 nan 8.190 nan 0.000 0.475 4 L N 3.604 124.823 121.223 -0.007 0.000 2.452 4 L HA 0.337 4.677 4.340 -0.000 0.000 0.267 4 L C 0.810 177.672 176.870 -0.013 0.000 1.188 4 L CA -0.042 54.791 54.840 -0.010 0.000 0.821 4 L CB 0.492 42.545 42.059 -0.011 0.000 1.102 4 L HN 0.647 nan 8.230 nan 0.000 0.470 5 E N 2.511 122.702 120.200 -0.015 0.000 2.259 5 E HA 0.244 4.594 4.350 -0.000 0.000 0.281 5 E C -0.767 175.820 176.600 -0.022 0.000 1.037 5 E CA -0.556 55.833 56.400 -0.017 0.000 0.854 5 E CB 0.820 30.509 29.700 -0.018 0.000 1.051 5 E HN 0.399 nan 8.360 nan 0.000 0.409 6 I N 5.529 126.086 120.570 -0.021 0.000 2.396 6 I HA 0.061 4.231 4.170 -0.000 0.000 0.289 6 I C 0.235 176.333 176.117 -0.032 0.000 1.056 6 I CA -0.612 60.672 61.300 -0.027 0.000 1.365 6 I CB 0.612 38.600 38.000 -0.020 0.000 1.407 6 I HN 0.499 nan 8.210 nan 0.000 0.509 7 I N 7.513 128.059 120.570 -0.040 0.000 2.533 7 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 7 I C 0.523 176.603 176.117 -0.060 0.000 1.109 7 I CA -0.004 61.267 61.300 -0.048 0.000 1.412 7 I CB -0.033 37.939 38.000 -0.046 0.000 1.396 7 I HN 0.429 nan 8.210 nan 0.000 0.543 8 K N 4.502 124.855 120.400 -0.077 0.000 2.098 8 K HA 0.187 4.507 4.320 -0.000 0.000 0.258 8 K C -0.108 176.387 176.600 -0.174 0.000 0.973 8 K CA -0.876 55.341 56.287 -0.116 0.000 0.898 8 K CB 0.638 33.085 32.500 -0.087 0.000 1.057 8 K HN 0.490 nan 8.250 nan 0.000 0.447 9 H N 3.662 122.471 119.070 -0.435 0.000 3.432 9 H HA 0.108 4.664 4.556 -0.000 0.000 0.252 9 H C -2.049 173.123 175.328 -0.261 0.000 1.397 9 H CA -0.713 55.037 56.048 -0.497 0.000 1.549 9 H CB -0.042 29.018 29.762 -1.170 0.000 1.699 9 H HN 0.236 nan 8.280 nan 0.000 0.523 10 P HA 0.194 nan 4.420 nan 0.000 0.483 10 P C -1.394 175.762 177.300 -0.239 0.000 1.063 10 P CA -0.486 62.382 63.100 -0.386 0.000 1.636 10 P CB 0.249 31.814 31.700 -0.225 0.000 2.334 11 N N -0.135 118.435 118.700 -0.216 0.000 2.516 11 N HA 0.159 4.899 4.740 -0.000 0.000 0.268 11 N C 0.622 176.096 175.510 -0.059 0.000 1.096 11 N CA -0.478 52.500 53.050 -0.120 0.000 0.954 11 N CB 1.654 40.086 38.487 -0.093 0.000 1.676 11 N HN -0.244 nan 8.380 nan 0.000 0.490 12 E N 0.892 121.068 120.200 -0.039 0.000 2.208 12 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 12 E C 1.476 178.080 176.600 0.006 0.000 0.988 12 E CA 0.623 57.017 56.400 -0.009 0.000 0.828 12 E CB 0.241 29.933 29.700 -0.012 0.000 0.763 12 E HN 0.364 nan 8.360 nan 0.000 0.478 13 V N 1.572 121.485 119.914 -0.003 0.000 2.568 13 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 13 V C 1.959 178.070 176.094 0.029 0.000 1.072 13 V CA 1.356 63.659 62.300 0.004 0.000 1.084 13 V CB -0.263 31.554 31.823 -0.010 0.000 0.676 13 V HN 0.265 nan 8.190 nan 0.000 0.469 14 L N -0.314 120.937 121.223 0.047 0.000 2.191 14 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 14 L C 2.204 179.154 176.870 0.134 0.000 1.103 14 L CA 1.600 56.506 54.840 0.110 0.000 0.769 14 L CB -0.436 41.705 42.059 0.137 0.000 0.908 14 L HN 0.404 nan 8.230 nan 0.000 0.438 15 E N -1.055 119.203 120.200 0.096 0.000 2.476 15 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 15 E C 0.023 176.657 176.600 0.057 0.000 1.029 15 E CA -0.043 56.407 56.400 0.084 0.000 0.896 15 E CB 0.442 30.190 29.700 0.081 0.000 1.012 15 E HN 0.221 nan 8.360 nan 0.000 0.475 16 T N 3.895 118.475 114.554 0.044 0.000 2.727 16 T HA 0.214 4.564 4.350 -0.000 0.000 0.298 16 T C -2.438 172.272 174.700 0.017 0.000 0.942 16 T CA -1.517 60.598 62.100 0.025 0.000 0.997 16 T CB 1.020 69.896 68.868 0.012 0.000 0.917 16 T HN -0.058 nan 8.240 nan 0.000 0.487 17 P HA 0.145 nan 4.420 nan 0.000 0.266 17 P C -0.356 176.919 177.300 -0.041 0.000 1.195 17 P CA -0.449 62.648 63.100 -0.004 0.000 0.768 17 P CB 0.289 32.013 31.700 0.039 0.000 0.838 18 C N 2.878 122.115 119.300 -0.104 0.000 2.534 18 C HA 0.259 4.719 4.460 -0.000 0.000 0.385 18 C C 0.861 175.800 174.990 -0.086 0.000 1.264 18 C CA -0.399 58.560 59.018 -0.097 0.000 2.342 18 C CB -0.289 27.376 27.740 -0.126 0.000 2.564 18 C HN 0.529 nan 8.230 nan 0.000 0.603 19 E N 1.097 121.261 120.200 -0.061 0.000 2.349 19 E HA 0.258 4.608 4.350 -0.000 0.000 0.265 19 E C 0.101 176.667 176.600 -0.057 0.000 1.064 19 E CA -0.121 56.251 56.400 -0.047 0.000 0.886 19 E CB 0.540 30.217 29.700 -0.039 0.000 1.036 19 E HN 0.500 nan 8.360 nan 0.000 0.413 20 R N 0.227 120.703 120.500 -0.038 0.000 2.694 20 R HA 0.171 4.511 4.340 -0.000 0.000 0.268 20 R C -0.173 176.080 176.300 -0.078 0.000 1.061 20 R CA -0.367 55.711 56.100 -0.038 0.000 1.133 20 R CB 0.560 30.860 30.300 -0.001 0.000 1.020 20 R HN 0.198 nan 8.270 nan 0.000 0.475 21 V N 4.516 124.353 119.914 -0.129 0.000 2.555 21 V HA 0.010 4.130 4.120 -0.000 0.000 0.286 21 V C 1.174 177.117 176.094 -0.251 0.000 1.044 21 V CA 0.653 62.785 62.300 -0.280 0.000 1.026 21 V CB 1.054 32.548 31.823 -0.547 0.000 0.981 21 V HN 0.706 nan 8.190 nan 0.000 0.480 22 I N 2.696 123.139 120.570 -0.212 0.000 3.565 22 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 22 I C 0.478 176.571 176.117 -0.039 0.000 1.193 22 I CA 0.171 61.435 61.300 -0.060 0.000 1.402 22 I CB 0.264 38.252 38.000 -0.021 0.000 1.284 22 I HN 0.542 nan 8.210 nan 0.000 0.454 23 N N 2.040 120.662 118.700 -0.129 0.000 2.457 23 N HA 0.246 4.986 4.740 -0.000 0.000 0.250 23 N C -1.159 174.258 175.510 -0.154 0.000 0.982 23 N CA -0.184 52.839 53.050 -0.044 0.000 0.941 23 N CB 1.029 39.496 38.487 -0.032 0.000 1.120 23 N HN -0.016 nan 8.380 nan 0.000 0.505 24 F N 2.375 122.328 119.950 0.005 0.000 2.515 24 F HA 0.101 4.628 4.527 -0.000 0.000 0.353 24 F C 0.858 176.663 175.800 0.008 0.000 1.213 24 F CA -0.662 57.343 58.000 0.008 0.000 1.194 24 F CB -0.041 38.966 39.000 0.012 0.000 1.488 24 F HN 0.382 nan 8.300 nan 0.000 0.619 25 D N 0.295 120.726 120.400 0.051 0.000 2.621 25 D HA 0.298 4.938 4.640 -0.000 0.000 0.255 25 D C 0.788 177.108 176.300 0.034 0.000 1.122 25 D CA -0.845 53.181 54.000 0.043 0.000 1.096 25 D CB 0.772 41.578 40.800 0.011 0.000 1.282 25 D HN 0.122 nan 8.370 nan 0.000 0.619 26 K N -0.458 119.957 120.400 0.026 0.000 2.097 26 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 26 K C 1.852 178.459 176.600 0.011 0.000 1.049 26 K CA 1.419 57.719 56.287 0.021 0.000 0.933 26 K CB -0.195 32.315 32.500 0.017 0.000 0.717 26 K HN 0.508 nan 8.250 nan 0.000 0.442 27 K N 1.022 121.422 120.400 0.000 0.000 2.097 27 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 27 K C 2.144 178.735 176.600 -0.014 0.000 1.049 27 K CA 1.163 57.445 56.287 -0.008 0.000 0.933 27 K CB -0.365 32.125 32.500 -0.016 0.000 0.717 27 K HN 0.005 nan 8.250 nan 0.000 0.442 28 L N 1.877 123.086 121.223 -0.023 0.000 2.046 28 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 28 L C 2.134 179.006 176.870 0.002 0.000 1.077 28 L CA 1.265 56.084 54.840 -0.034 0.000 0.747 28 L CB -0.197 41.819 42.059 -0.073 0.000 0.896 28 L HN 0.030 nan 8.230 nan 0.000 0.432 29 V N 0.034 119.960 119.914 0.020 0.000 2.343 29 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 29 V C 2.667 178.774 176.094 0.021 0.000 1.051 29 V CA 2.154 64.472 62.300 0.030 0.000 1.036 29 V CB -0.742 31.102 31.823 0.036 0.000 0.654 29 V HN 0.544 nan 8.190 nan 0.000 0.451 30 K N -0.267 120.142 120.400 0.014 0.000 2.097 30 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 30 K C 2.159 178.766 176.600 0.013 0.000 1.050 30 K CA 1.348 57.643 56.287 0.013 0.000 0.938 30 K CB -0.190 32.315 32.500 0.008 0.000 0.718 30 K HN 0.323 nan 8.250 nan 0.000 0.442 31 L N 1.818 123.044 121.223 0.006 0.000 1.970 31 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 31 L C 1.979 178.860 176.870 0.018 0.000 1.071 31 L CA 1.674 56.517 54.840 0.004 0.000 0.751 31 L CB -0.671 41.382 42.059 -0.010 0.000 0.889 31 L HN 0.233 nan 8.230 nan 0.000 0.432 32 L N -0.709 120.528 121.223 0.024 0.000 2.012 32 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 32 L C 2.665 179.568 176.870 0.056 0.000 1.073 32 L CA 1.805 56.669 54.840 0.041 0.000 0.748 32 L CB -0.542 41.541 42.059 0.041 0.000 0.891 32 L HN 0.306 nan 8.230 nan 0.000 0.431 33 K N -0.285 120.141 120.400 0.043 0.000 2.032 33 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 33 K C 1.765 178.409 176.600 0.073 0.000 1.048 33 K CA 1.695 58.014 56.287 0.054 0.000 0.927 33 K CB -0.203 32.318 32.500 0.034 0.000 0.712 33 K HN 0.277 nan 8.250 nan 0.000 0.441 34 D N 0.565 120.993 120.400 0.047 0.000 2.144 34 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 34 D C 1.885 178.209 176.300 0.040 0.000 0.984 34 D CA 1.236 55.258 54.000 0.036 0.000 0.834 34 D CB -0.068 40.743 40.800 0.018 0.000 0.955 34 D HN 0.206 nan 8.370 nan 0.000 0.465 35 M N -0.314 119.314 119.600 0.048 0.000 2.086 35 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 35 M C 2.291 178.633 176.300 0.071 0.000 1.067 35 M CA 1.235 56.562 55.300 0.044 0.000 1.116 35 M CB -0.374 32.252 32.600 0.044 0.000 1.348 35 M HN 0.179 nan 8.290 nan 0.000 0.407 36 H N 0.538 119.612 119.070 0.007 0.000 2.321 36 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 36 H C 1.692 177.025 175.328 0.008 0.000 1.087 36 H CA 1.685 57.739 56.048 0.009 0.000 1.319 36 H CB 0.228 29.997 29.762 0.012 0.000 1.379 36 H HN 0.290 nan 8.280 nan 0.000 0.501 37 E N 0.072 120.280 120.200 0.014 0.000 2.072 37 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 37 E C 2.329 178.887 176.600 -0.069 0.000 0.985 37 E CA 1.132 57.498 56.400 -0.057 0.000 0.801 37 E CB -0.812 28.901 29.700 0.022 0.000 0.750 37 E HN 0.460 nan 8.360 nan 0.000 0.452 38 T N 2.243 116.778 114.554 -0.032 0.000 2.665 38 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 38 T C 1.866 176.537 174.700 -0.048 0.000 1.035 38 T CA 1.846 63.929 62.100 -0.030 0.000 1.151 38 T CB -0.255 68.604 68.868 -0.015 0.000 0.862 38 T HN 0.206 nan 8.240 nan 0.000 0.438 39 M N 0.489 120.049 119.600 -0.066 0.000 2.067 39 M HA -0.061 4.419 4.480 -0.000 0.000 0.260 39 M C 2.074 178.318 176.300 -0.093 0.000 1.069 39 M CA 1.721 56.979 55.300 -0.071 0.000 1.117 39 M CB -0.321 32.235 32.600 -0.073 0.000 1.334 39 M HN 0.213 nan 8.290 nan 0.000 0.407 40 L N 0.275 121.397 121.223 -0.169 0.000 2.046 40 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 40 L C 2.459 179.279 176.870 -0.083 0.000 1.077 40 L CA 1.315 56.060 54.840 -0.157 0.000 0.747 40 L CB -0.702 41.208 42.059 -0.248 0.000 0.896 40 L HN 0.406 nan 8.230 nan 0.000 0.432 41 I N 0.056 120.584 120.570 -0.070 0.000 2.286 41 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 41 I C 2.308 178.410 176.117 -0.025 0.000 1.115 41 I CA 1.184 62.461 61.300 -0.038 0.000 1.392 41 I CB -0.271 37.712 38.000 -0.029 0.000 1.065 41 I HN 0.183 nan 8.210 nan 0.000 0.418 42 A N -0.708 122.096 122.820 -0.026 0.000 2.302 42 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 42 A C 0.549 178.130 177.584 -0.004 0.000 1.243 42 A CA 0.200 52.230 52.037 -0.011 0.000 0.856 42 A CB -0.258 18.737 19.000 -0.009 0.000 0.893 42 A HN 0.499 nan 8.150 nan 0.000 0.491 43 D N -1.353 119.039 120.400 -0.013 0.000 2.945 43 D HA -0.143 4.497 4.640 -0.000 0.000 0.225 43 D C 0.621 176.924 176.300 0.005 0.000 1.158 43 D CA 1.336 55.334 54.000 -0.004 0.000 0.805 43 D CB -1.559 39.248 40.800 0.012 0.000 1.098 43 D HN 0.635 nan 8.370 nan 0.000 0.426 44 G N -0.206 108.589 108.800 -0.007 0.000 2.504 44 G HA2 0.490 4.450 3.960 -0.000 0.000 0.288 44 G HA3 0.490 4.450 3.960 -0.000 0.000 0.288 44 G C 1.253 176.157 174.900 0.008 0.000 1.182 44 G CA -0.062 45.038 45.100 0.000 0.000 0.894 44 G HN 0.348 nan 8.290 nan 0.000 0.521 45 V N -1.643 118.289 119.914 0.029 0.000 3.578 45 V HA 0.638 4.758 4.120 -0.000 0.000 0.290 45 V C 0.823 176.935 176.094 0.030 0.000 1.376 45 V CA 0.588 62.925 62.300 0.061 0.000 1.083 45 V CB -0.233 31.694 31.823 0.174 0.000 0.911 45 V HN 1.060 nan 8.190 nan 0.000 0.433 46 G N -0.151 108.652 108.800 0.004 0.000 2.660 46 G HA2 0.689 4.649 3.960 -0.000 0.000 0.290 46 G HA3 0.689 4.649 3.960 -0.000 0.000 0.290 46 G C -2.265 172.648 174.900 0.022 0.000 1.432 46 G CA -0.673 44.439 45.100 0.020 0.000 0.807 46 G HN 0.345 nan 8.290 nan 0.000 0.485 47 L N -0.201 121.044 121.223 0.036 0.000 2.592 47 L HA 0.808 5.148 4.340 -0.000 0.000 0.258 47 L C -0.496 176.374 176.870 0.000 0.000 0.926 47 L CA -0.308 54.533 54.840 0.003 0.000 0.885 47 L CB 1.902 43.957 42.059 -0.006 0.000 1.380 47 L HN 1.297 nan 8.230 nan 0.000 0.415 48 A N 2.645 125.422 122.820 -0.070 0.000 2.340 48 A HA 0.813 5.133 4.320 -0.000 0.000 0.331 48 A C 0.884 178.423 177.584 -0.076 0.000 1.140 48 A CA -0.006 51.997 52.037 -0.056 0.000 0.801 48 A CB 1.482 20.443 19.000 -0.066 0.000 1.234 48 A HN 1.306 nan 8.150 nan 0.000 0.469 49 A N 2.344 125.139 122.820 -0.042 0.000 1.940 49 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 49 A C -0.220 177.332 177.584 -0.053 0.000 1.176 49 A CA 2.130 54.141 52.037 -0.042 0.000 0.631 49 A CB -1.373 17.605 19.000 -0.037 0.000 0.814 49 A HN 0.615 nan 8.150 nan 0.000 0.446 50 P HA -0.166 nan 4.420 nan 0.000 0.220 50 P C 1.042 178.304 177.300 -0.062 0.000 1.148 50 P CA 1.197 64.273 63.100 -0.041 0.000 0.803 50 P CB -0.214 31.484 31.700 -0.004 0.000 0.782 51 Q N -0.123 119.604 119.800 -0.123 0.000 2.437 51 Q HA -0.021 4.319 4.340 -0.000 0.000 0.210 51 Q C 1.366 177.324 176.000 -0.070 0.000 0.972 51 Q CA 0.985 56.715 55.803 -0.121 0.000 0.903 51 Q CB -0.183 28.437 28.738 -0.196 0.000 0.967 51 Q HN 0.257 nan 8.270 nan 0.000 0.486 52 V N -4.854 115.027 119.914 -0.056 0.000 3.085 52 V HA 0.539 4.659 4.120 -0.000 0.000 0.345 52 V C 0.806 176.880 176.094 -0.033 0.000 1.397 52 V CA 0.150 62.426 62.300 -0.039 0.000 1.165 52 V CB 0.015 31.819 31.823 -0.031 0.000 1.153 52 V HN 0.246 nan 8.190 nan 0.000 0.495 53 G N 0.225 109.004 108.800 -0.035 0.000 2.136 53 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 53 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 53 G C -0.026 174.856 174.900 -0.029 0.000 0.989 53 G CA 0.133 45.215 45.100 -0.030 0.000 0.682 53 G HN 0.929 nan 8.290 nan 0.000 0.522 54 V N 1.170 121.064 119.914 -0.032 0.000 2.334 54 V HA 0.514 4.634 4.120 -0.000 0.000 0.281 54 V C 0.740 176.811 176.094 -0.037 0.000 1.016 54 V CA 0.022 62.301 62.300 -0.034 0.000 0.832 54 V CB 1.753 33.554 31.823 -0.036 0.000 0.999 54 V HN 0.258 nan 8.190 nan 0.000 0.439 55 S N 6.784 122.462 115.700 -0.036 0.000 3.811 55 S HA 0.428 4.898 4.470 -0.000 0.000 0.205 55 S C -0.094 174.474 174.600 -0.052 0.000 1.445 55 S CA -0.083 58.094 58.200 -0.039 0.000 1.097 55 S CB -0.701 62.481 63.200 -0.030 0.000 1.350 55 S HN 0.475 nan 8.310 nan 0.000 0.471 56 L N 1.003 122.190 121.223 -0.060 0.000 2.341 56 L HA 0.417 4.757 4.340 -0.000 0.000 0.267 56 L C 0.340 177.164 176.870 -0.076 0.000 1.009 56 L CA -0.789 54.007 54.840 -0.074 0.000 0.819 56 L CB 1.690 43.700 42.059 -0.083 0.000 1.323 56 L HN 0.147 nan 8.230 nan 0.000 0.425 57 Q N 2.221 121.970 119.800 -0.085 0.000 2.837 57 Q HA 0.269 4.609 4.340 -0.000 0.000 0.235 57 Q C -1.210 174.766 176.000 -0.041 0.000 1.348 57 Q CA -0.108 55.648 55.803 -0.079 0.000 0.990 57 Q CB 0.400 29.092 28.738 -0.077 0.000 1.570 57 Q HN 0.268 nan 8.270 nan 0.000 0.575 58 V N 0.808 120.705 119.914 -0.029 0.000 2.577 58 V HA 0.844 4.963 4.120 -0.000 0.000 0.303 58 V C -0.540 175.565 176.094 0.018 0.000 1.042 58 V CA -0.724 61.575 62.300 -0.001 0.000 0.872 58 V CB 1.756 33.567 31.823 -0.020 0.000 0.998 58 V HN 0.560 nan 8.190 nan 0.000 0.423 59 A N 3.629 126.477 122.820 0.047 0.000 2.609 59 A HA 0.960 5.280 4.320 -0.000 0.000 0.291 59 A C -1.653 175.978 177.584 0.078 0.000 1.096 59 A CA -0.643 51.428 52.037 0.057 0.000 0.684 59 A CB 2.294 21.336 19.000 0.071 0.000 1.282 59 A HN 1.360 nan 8.150 nan 0.000 0.412 60 V N 0.924 120.886 119.914 0.081 0.000 2.841 60 V HA 0.823 4.943 4.120 -0.000 0.000 0.310 60 V C -1.092 175.061 176.094 0.098 0.000 1.090 60 V CA -0.107 62.252 62.300 0.098 0.000 0.930 60 V CB 2.006 33.902 31.823 0.122 0.000 1.014 60 V HN 1.930 nan 8.190 nan 0.000 0.425 61 V N 1.952 121.923 119.914 0.095 0.000 2.914 61 V HA 0.887 5.007 4.120 -0.000 0.000 0.314 61 V C -1.229 174.927 176.094 0.104 0.000 1.084 61 V CA -0.463 61.883 62.300 0.078 0.000 0.963 61 V CB 2.092 33.937 31.823 0.037 0.000 1.025 61 V HN 0.939 nan 8.190 nan 0.000 0.432 62 D N 1.704 122.169 120.400 0.107 0.000 2.362 62 D HA 0.283 4.923 4.640 -0.000 0.000 0.232 62 D C 0.080 176.446 176.300 0.111 0.000 1.329 62 D CA 0.338 54.417 54.000 0.131 0.000 0.944 62 D CB 1.757 42.693 40.800 0.228 0.000 1.471 62 D HN 0.774 nan 8.370 nan 0.000 0.533 63 V N -0.561 119.422 119.914 0.115 0.000 3.523 63 V HA 0.487 4.607 4.120 -0.000 0.000 0.255 63 V C 0.052 176.217 176.094 0.117 0.000 1.226 63 V CA 0.498 62.895 62.300 0.161 0.000 1.092 63 V CB 0.587 32.572 31.823 0.269 0.000 0.817 63 V HN 0.208 nan 8.190 nan 0.000 0.458 64 D N -0.106 120.347 120.400 0.088 0.000 2.756 64 D HA 0.325 4.965 4.640 -0.000 0.000 0.226 64 D C -0.322 176.007 176.300 0.049 0.000 1.186 64 D CA -0.214 53.822 54.000 0.060 0.000 0.845 64 D CB 2.246 43.079 40.800 0.055 0.000 1.610 64 D HN 0.047 nan 8.370 nan 0.000 0.465 65 D N 0.084 120.506 120.400 0.036 0.000 2.084 65 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 65 D C 1.501 177.814 176.300 0.021 0.000 0.985 65 D CA 1.250 55.268 54.000 0.030 0.000 0.826 65 D CB 0.240 41.053 40.800 0.022 0.000 0.978 65 D HN 0.484 nan 8.370 nan 0.000 0.456 66 D N 0.965 121.375 120.400 0.017 0.000 2.156 66 D HA -0.223 4.417 4.640 -0.000 0.000 0.190 66 D C 1.846 178.150 176.300 0.006 0.000 0.998 66 D CA 2.044 56.050 54.000 0.010 0.000 0.842 66 D CB -1.255 39.553 40.800 0.012 0.000 0.974 66 D HN 0.176 nan 8.370 nan 0.000 0.447 67 T N 0.013 114.574 114.554 0.012 0.000 2.555 67 T HA 0.186 4.536 4.350 -0.000 0.000 0.264 67 T C 1.527 176.226 174.700 -0.002 0.000 1.083 67 T CA 2.116 64.219 62.100 0.005 0.000 1.179 67 T CB -1.209 67.671 68.868 0.020 0.000 0.863 67 T HN 0.834 nan 8.240 nan 0.000 0.412 68 G N 1.548 110.357 108.800 0.016 0.000 2.627 68 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 68 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 68 G C -0.454 174.456 174.900 0.017 0.000 1.331 68 G CA -0.284 44.825 45.100 0.015 0.000 0.891 68 G HN 0.808 nan 8.290 nan 0.000 0.539 69 K N -0.468 119.926 120.400 -0.010 0.000 2.382 69 K HA 0.543 4.863 4.320 -0.000 0.000 0.275 69 K C -0.197 176.377 176.600 -0.043 0.000 1.009 69 K CA -0.157 56.116 56.287 -0.023 0.000 0.970 69 K CB 0.545 32.909 32.500 -0.227 0.000 0.934 69 K HN 0.559 nan 8.250 nan 0.000 0.479 70 I N 3.346 123.914 120.570 -0.003 0.000 2.476 70 I HA 0.143 4.313 4.170 -0.000 0.000 0.281 70 I C -0.559 175.587 176.117 0.049 0.000 1.040 70 I CA -0.654 60.641 61.300 -0.009 0.000 1.094 70 I CB 1.760 39.767 38.000 0.012 0.000 1.219 70 I HN 0.705 nan 8.210 nan 0.000 0.450 71 E N 6.872 127.102 120.200 0.051 0.000 2.283 71 E HA 0.543 4.893 4.350 -0.000 0.000 0.278 71 E C -1.058 175.682 176.600 0.232 0.000 1.027 71 E CA -0.525 55.942 56.400 0.111 0.000 0.843 71 E CB 1.819 31.570 29.700 0.085 0.000 1.062 71 E HN 0.423 nan 8.360 nan 0.000 0.401 72 L N 4.405 125.746 121.223 0.196 0.000 2.356 72 L HA 0.543 4.883 4.340 -0.000 0.000 0.277 72 L C -0.566 176.379 176.870 0.126 0.000 0.996 72 L CA -0.505 54.457 54.840 0.203 0.000 0.822 72 L CB 1.147 43.296 42.059 0.150 0.000 1.256 72 L HN 0.393 nan 8.230 nan 0.000 0.413 73 I N 3.250 123.888 120.570 0.113 0.000 2.509 73 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 73 I C -0.232 175.922 176.117 0.063 0.000 1.020 73 I CA -0.705 60.658 61.300 0.104 0.000 1.088 73 I CB 1.782 39.917 38.000 0.225 0.000 1.267 73 I HN 0.620 nan 8.210 nan 0.000 0.430 74 N N 3.067 121.792 118.700 0.043 0.000 2.716 74 N HA -0.129 4.611 4.740 -0.000 0.000 0.250 74 N C -2.364 173.152 175.510 0.011 0.000 1.033 74 N CA 0.336 53.406 53.050 0.034 0.000 0.727 74 N CB -1.428 37.099 38.487 0.067 0.000 0.950 74 N HN 0.421 nan 8.380 nan 0.000 0.541 75 P HA 0.170 nan 4.420 nan 0.000 0.271 75 P C -0.191 177.132 177.300 0.037 0.000 1.216 75 P CA 0.105 63.203 63.100 -0.003 0.000 0.776 75 P CB 1.124 32.839 31.700 0.026 0.000 0.881 76 S N 2.234 117.932 115.700 -0.002 0.000 2.549 76 S HA 0.576 5.046 4.470 -0.000 0.000 0.280 76 S C -0.285 174.305 174.600 -0.017 0.000 1.109 76 S CA -0.978 57.224 58.200 0.004 0.000 0.905 76 S CB 1.014 64.211 63.200 -0.005 0.000 1.081 76 S HN 0.298 nan 8.310 nan 0.000 0.477 77 I N 3.150 123.707 120.570 -0.021 0.000 2.312 77 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 77 I C 0.764 176.868 176.117 -0.021 0.000 1.031 77 I CA -0.553 60.731 61.300 -0.026 0.000 1.293 77 I CB 0.793 38.776 38.000 -0.029 0.000 1.403 77 I HN 0.681 nan 8.210 nan 0.000 0.484 78 L N 5.012 126.226 121.223 -0.014 0.000 2.209 78 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 78 L C 0.876 177.760 176.870 0.023 0.000 1.094 78 L CA 0.897 55.739 54.840 0.003 0.000 0.790 78 L CB -0.047 42.018 42.059 0.010 0.000 0.932 78 L HN 0.630 nan 8.230 nan 0.000 0.447 79 E N -0.448 119.772 120.200 0.034 0.000 2.412 79 E HA 0.434 4.784 4.350 -0.000 0.000 0.279 79 E C -1.387 175.267 176.600 0.090 0.000 0.984 79 E CA -0.638 55.812 56.400 0.084 0.000 0.788 79 E CB 2.462 32.261 29.700 0.164 0.000 1.277 79 E HN -0.072 nan 8.360 nan 0.000 0.455 80 K N 1.937 122.410 120.400 0.121 0.000 2.498 80 K HA 0.570 4.890 4.320 -0.000 0.000 0.254 80 K C -1.131 175.575 176.600 0.178 0.000 0.933 80 K CA -1.048 55.321 56.287 0.136 0.000 0.806 80 K CB 1.907 34.445 32.500 0.062 0.000 1.301 80 K HN 0.243 nan 8.250 nan 0.000 0.432 81 R N 0.605 121.247 120.500 0.236 0.000 2.584 81 R HA 0.556 4.896 4.340 -0.000 0.000 0.276 81 R C -0.345 176.024 176.300 0.116 0.000 1.046 81 R CA -0.541 55.643 56.100 0.141 0.000 0.906 81 R CB 1.669 32.006 30.300 0.061 0.000 1.215 81 R HN 0.927 nan 8.270 nan 0.000 0.449 82 G N 1.792 110.629 108.800 0.062 0.000 2.860 82 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.553 82 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.553 82 G C -0.990 173.943 174.900 0.055 0.000 1.439 82 G CA -0.528 44.603 45.100 0.051 0.000 0.879 82 G HN 0.537 nan 8.290 nan 0.000 0.545 83 E N -0.375 119.852 120.200 0.045 0.000 2.393 83 E HA 0.595 4.945 4.350 -0.000 0.000 0.273 83 E C -0.210 176.417 176.600 0.045 0.000 0.918 83 E CA -0.727 55.699 56.400 0.042 0.000 0.773 83 E CB 2.030 31.748 29.700 0.030 0.000 1.275 83 E HN 0.812 nan 8.360 nan 0.000 0.451 84 Q N -0.331 119.497 119.800 0.047 0.000 2.379 84 Q HA 0.694 5.034 4.340 -0.000 0.000 0.278 84 Q C -1.394 174.640 176.000 0.057 0.000 1.068 84 Q CA -0.971 54.866 55.803 0.056 0.000 0.816 84 Q CB 2.121 30.900 28.738 0.067 0.000 1.387 84 Q HN 0.205 nan 8.270 nan 0.000 0.413 85 V N 0.792 120.744 119.914 0.063 0.000 2.540 85 V HA 0.951 5.071 4.120 -0.000 0.000 0.302 85 V C 0.048 176.201 176.094 0.099 0.000 1.035 85 V CA 0.117 62.459 62.300 0.070 0.000 0.873 85 V CB 1.435 33.291 31.823 0.054 0.000 0.992 85 V HN 1.006 nan 8.190 nan 0.000 0.428 86 G N 4.499 113.377 108.800 0.130 0.000 2.506 86 G HA2 0.605 4.565 3.960 -0.000 0.000 0.292 86 G HA3 0.605 4.565 3.960 -0.000 0.000 0.292 86 G C -3.465 171.579 174.900 0.239 0.000 1.425 86 G CA -0.849 44.351 45.100 0.167 0.000 0.788 86 G HN 0.484 nan 8.290 nan 0.000 0.490 87 P HA 0.354 nan 4.420 nan 0.000 0.280 87 P C -0.854 176.629 177.300 0.305 0.000 1.244 87 P CA 0.262 63.572 63.100 0.351 0.000 0.784 87 P CB 1.792 33.535 31.700 0.072 0.000 0.913 88 E N 1.032 121.446 120.200 0.358 0.000 2.340 88 E HA 0.635 4.985 4.350 -0.000 0.000 0.273 88 E C -0.312 176.339 176.600 0.084 0.000 0.891 88 E CA -0.914 55.593 56.400 0.178 0.000 0.757 88 E CB 2.426 32.189 29.700 0.105 0.000 1.231 88 E HN 0.556 nan 8.360 nan 0.000 0.439 89 G N 0.048 108.735 108.800 -0.189 0.000 3.042 89 G HA2 0.616 4.576 3.960 -0.000 0.000 0.278 89 G HA3 0.616 4.576 3.960 -0.000 0.000 0.278 89 G C -1.451 173.038 174.900 -0.684 0.000 1.371 89 G CA -0.476 44.309 45.100 -0.526 0.000 1.009 89 G HN 0.564 nan 8.290 nan 0.000 0.523 90 C N 0.185 119.216 119.300 -0.449 0.000 2.891 90 C HA 0.453 4.913 4.460 -0.000 0.000 0.342 90 C C 1.423 176.478 174.990 0.108 0.000 1.126 90 C CA -0.647 58.321 59.018 -0.084 0.000 1.322 90 C CB 0.227 28.024 27.740 0.095 0.000 1.763 90 C HN 0.732 nan 8.230 nan 0.000 0.491 91 L N 3.156 124.446 121.223 0.112 0.000 2.353 91 L HA -0.030 4.310 4.340 -0.000 0.000 0.220 91 L C 2.134 179.065 176.870 0.102 0.000 1.133 91 L CA 1.273 56.162 54.840 0.082 0.000 0.798 91 L CB -0.171 41.912 42.059 0.040 0.000 0.922 91 L HN 0.798 nan 8.230 nan 0.000 0.445 92 S N -1.073 114.739 115.700 0.186 0.000 2.575 92 S HA 0.148 4.618 4.470 -0.000 0.000 0.215 92 S C 0.289 174.835 174.600 -0.090 0.000 0.966 92 S CA 0.140 58.372 58.200 0.053 0.000 0.911 92 S CB 0.083 63.322 63.200 0.065 0.000 0.780 92 S HN 0.217 nan 8.310 nan 0.000 0.514 93 F N 2.339 122.375 119.950 0.142 0.000 2.564 93 F HA 0.326 4.852 4.527 -0.000 0.000 0.329 93 F C -2.574 173.254 175.800 0.047 0.000 1.458 93 F CA -2.599 55.483 58.000 0.137 0.000 1.117 93 F CB 0.586 39.737 39.000 0.252 0.000 1.383 93 F HN -0.102 nan 8.300 nan 0.000 0.571 94 P HA 0.073 nan 4.420 nan 0.000 0.261 94 P C 0.988 178.338 177.300 0.083 0.000 1.173 94 P CA 1.382 64.534 63.100 0.086 0.000 0.760 94 P CB 1.009 32.750 31.700 0.068 0.000 0.783 95 G N 1.650 110.475 108.800 0.041 0.000 2.225 95 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 95 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 95 G C -0.297 174.652 174.900 0.081 0.000 0.988 95 G CA 0.086 45.259 45.100 0.120 0.000 0.625 95 G HN 0.621 nan 8.290 nan 0.000 0.527 96 L N 1.108 122.303 121.223 -0.047 0.000 2.275 96 L HA 0.814 5.154 4.340 -0.000 0.000 0.288 96 L C -0.727 176.100 176.870 -0.071 0.000 1.046 96 L CA -1.259 53.621 54.840 0.066 0.000 0.805 96 L CB 0.652 42.819 42.059 0.179 0.000 1.193 96 L HN 0.141 nan 8.230 nan 0.000 0.426 97 Y N 3.203 123.778 120.300 0.458 0.000 2.477 97 Y HA 0.806 5.356 4.550 0.000 0.000 0.347 97 Y C 0.469 176.718 175.900 0.582 0.000 0.981 97 Y CA -0.598 57.812 58.100 0.517 0.000 1.033 97 Y CB 2.445 41.151 38.460 0.411 0.000 1.245 97 Y HN 0.670 nan 8.280 nan 0.000 0.455 98 G N 0.810 109.969 108.800 0.598 0.000 2.695 98 G HA2 0.460 4.420 3.960 -0.000 0.000 0.290 98 G HA3 0.460 4.420 3.960 -0.000 0.000 0.290 98 G C -1.945 172.971 174.900 0.026 0.000 1.410 98 G CA -0.966 44.109 45.100 -0.041 0.000 0.844 98 G HN 0.523 nan 8.290 nan 0.000 0.478 99 E N -0.387 119.586 120.200 -0.379 0.000 2.259 99 E HA 0.528 4.878 4.350 -0.000 0.000 0.281 99 E C -0.899 175.669 176.600 -0.054 0.000 1.027 99 E CA -0.422 55.926 56.400 -0.087 0.000 0.838 99 E CB 1.331 30.922 29.700 -0.181 0.000 1.066 99 E HN 0.203 nan 8.360 nan 0.000 0.401 100 V N 4.090 124.039 119.914 0.059 0.000 2.808 100 V HA 0.228 4.348 4.120 -0.000 0.000 0.308 100 V C -0.676 175.447 176.094 0.050 0.000 1.099 100 V CA -0.896 61.430 62.300 0.044 0.000 0.920 100 V CB 1.797 33.688 31.823 0.114 0.000 1.014 100 V HN 0.780 nan 8.190 nan 0.000 0.425 101 E N 4.913 125.125 120.200 0.020 0.000 2.134 101 E HA 0.598 4.948 4.350 -0.000 0.000 0.278 101 E C -0.707 175.908 176.600 0.024 0.000 0.959 101 E CA -0.616 55.798 56.400 0.024 0.000 0.783 101 E CB 0.949 30.653 29.700 0.007 0.000 1.095 101 E HN 0.599 nan 8.360 nan 0.000 0.399 102 R N 2.038 122.558 120.500 0.032 0.000 2.905 102 R HA 0.584 4.924 4.340 -0.000 0.000 0.260 102 R C -0.724 175.594 176.300 0.029 0.000 1.086 102 R CA -1.006 55.110 56.100 0.026 0.000 0.978 102 R CB 1.308 31.623 30.300 0.025 0.000 1.215 102 R HN 0.546 nan 8.270 nan 0.000 0.480 103 A N 0.461 123.296 122.820 0.025 0.000 2.425 103 A HA 0.038 4.358 4.320 -0.000 0.000 0.242 103 A C 0.477 178.090 177.584 0.048 0.000 1.077 103 A CA 0.107 52.168 52.037 0.040 0.000 0.781 103 A CB 0.222 19.246 19.000 0.039 0.000 1.020 103 A HN 0.798 nan 8.150 nan 0.000 0.494 104 D N -0.687 119.760 120.400 0.078 0.000 2.214 104 D HA -0.015 4.625 4.640 -0.000 0.000 0.217 104 D C 0.244 176.621 176.300 0.128 0.000 0.973 104 D CA 1.137 55.192 54.000 0.092 0.000 0.880 104 D CB -0.059 40.798 40.800 0.095 0.000 1.031 104 D HN 0.541 nan 8.370 nan 0.000 0.468 105 Y N 1.069 121.379 120.300 0.017 0.000 2.361 105 Y HA 0.479 5.029 4.550 -0.000 0.000 0.332 105 Y C -0.501 175.409 175.900 0.016 0.000 1.101 105 Y CA -0.962 57.149 58.100 0.018 0.000 1.137 105 Y CB 0.658 39.129 38.460 0.018 0.000 1.207 105 Y HN 0.039 nan 8.280 nan 0.000 0.463 106 I N 3.061 123.182 120.570 -0.748 0.000 2.894 106 I HA 0.580 4.750 4.170 -0.000 0.000 0.302 106 I C -1.847 173.776 176.117 -0.823 0.000 1.188 106 I CA -1.270 59.688 61.300 -0.570 0.000 1.014 106 I CB 2.439 40.302 38.000 -0.228 0.000 1.242 106 I HN 0.623 nan 8.210 nan 0.000 0.430 107 K N 4.178 124.331 120.400 -0.411 0.000 2.323 107 K HA 0.739 5.059 4.320 -0.000 0.000 0.259 107 K C -1.848 174.694 176.600 -0.096 0.000 0.947 107 K CA -0.559 55.598 56.287 -0.216 0.000 0.819 107 K CB 2.208 34.702 32.500 -0.010 0.000 1.109 107 K HN 0.654 nan 8.250 nan 0.000 0.429 108 V N 4.042 123.922 119.914 -0.057 0.000 2.680 108 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 108 V C -0.499 175.583 176.094 -0.020 0.000 1.052 108 V CA -0.986 61.298 62.300 -0.026 0.000 0.908 108 V CB 1.726 33.549 31.823 -0.000 0.000 1.001 108 V HN 0.769 nan 8.190 nan 0.000 0.431 109 R N 2.565 123.025 120.500 -0.067 0.000 2.437 109 R HA 0.838 5.178 4.340 -0.000 0.000 0.310 109 R C -0.739 175.409 176.300 -0.254 0.000 0.955 109 R CA -0.059 55.959 56.100 -0.137 0.000 0.851 109 R CB 1.649 31.897 30.300 -0.087 0.000 1.161 109 R HN 0.969 nan 8.270 nan 0.000 0.446 110 A N 3.492 125.970 122.820 -0.570 0.000 2.568 110 A HA 0.442 4.762 4.320 -0.000 0.000 0.291 110 A C -1.618 175.414 177.584 -0.920 0.000 1.159 110 A CA -0.803 50.853 52.037 -0.634 0.000 0.679 110 A CB 1.893 20.553 19.000 -0.566 0.000 1.285 110 A HN 0.686 nan 8.150 nan 0.000 0.428 111 Q N 0.297 119.813 119.800 -0.473 0.000 2.348 111 Q HA 0.432 4.772 4.340 -0.000 0.000 0.271 111 Q C -0.529 175.546 176.000 0.125 0.000 1.067 111 Q CA -1.047 54.619 55.803 -0.228 0.000 0.839 111 Q CB 1.934 30.643 28.738 -0.048 0.000 1.354 111 Q HN 0.846 nan 8.270 nan 0.000 0.447 112 N N -0.075 118.795 118.700 0.284 0.000 2.476 112 N HA 0.190 4.930 4.740 -0.000 0.000 0.287 112 N C 0.333 175.987 175.510 0.241 0.000 1.262 112 N CA -0.443 52.823 53.050 0.359 0.000 0.980 112 N CB 0.529 39.185 38.487 0.283 0.000 1.163 112 N HN 0.427 nan 8.380 nan 0.000 0.592 113 R N -0.832 119.797 120.500 0.214 0.000 2.159 113 R HA -0.004 4.336 4.340 -0.000 0.000 0.237 113 R C 1.160 177.604 176.300 0.240 0.000 1.131 113 R CA 1.234 57.485 56.100 0.252 0.000 0.982 113 R CB -0.223 30.164 30.300 0.144 0.000 0.868 113 R HN 0.478 nan 8.270 nan 0.000 0.453 114 R N -0.406 120.126 120.500 0.053 0.000 2.334 114 R HA 0.127 4.467 4.340 -0.000 0.000 0.216 114 R C 0.848 176.932 176.300 -0.359 0.000 0.905 114 R CA 0.597 56.665 56.100 -0.054 0.000 1.064 114 R CB 0.874 31.154 30.300 -0.033 0.000 1.046 114 R HN 0.394 nan 8.270 nan 0.000 0.508 115 G N 1.735 110.071 108.800 -0.773 0.000 2.159 115 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 115 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 115 G C -0.031 174.527 174.900 -0.571 0.000 0.977 115 G CA -0.088 44.181 45.100 -1.384 0.000 0.652 115 G HN 0.091 nan 8.290 nan 0.000 0.531 116 K N 0.517 120.754 120.400 -0.271 0.000 2.218 116 K HA 0.523 4.843 4.320 -0.000 0.000 0.276 116 K C 0.509 177.068 176.600 -0.068 0.000 1.022 116 K CA -0.471 55.745 56.287 -0.117 0.000 0.946 116 K CB 1.977 34.465 32.500 -0.019 0.000 1.000 116 K HN 0.104 nan 8.250 nan 0.000 0.468 117 V N 5.193 125.061 119.914 -0.077 0.000 2.461 117 V HA 0.297 4.417 4.120 -0.000 0.000 0.275 117 V C -0.086 176.007 176.094 -0.002 0.000 1.047 117 V CA -0.387 61.836 62.300 -0.128 0.000 0.955 117 V CB -0.236 31.520 31.823 -0.111 0.000 0.988 117 V HN 0.614 nan 8.190 nan 0.000 0.471 118 F N 3.802 123.740 119.950 -0.019 0.000 2.639 118 F HA 0.869 5.396 4.527 0.000 0.000 0.339 118 F C -0.884 174.913 175.800 -0.005 0.000 1.071 118 F CA -1.618 56.374 58.000 -0.012 0.000 0.994 118 F CB 1.415 40.409 39.000 -0.011 0.000 1.341 118 F HN 0.167 nan 8.300 nan 0.000 0.498 119 L N 2.309 123.729 121.223 0.328 0.000 2.362 119 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 119 L C -1.453 175.562 176.870 0.242 0.000 0.998 119 L CA -0.980 53.977 54.840 0.196 0.000 0.820 119 L CB 2.008 44.130 42.059 0.106 0.000 1.270 119 L HN 0.712 nan 8.230 nan 0.000 0.415 120 L N 2.972 124.313 121.223 0.198 0.000 2.408 120 L HA 0.544 4.884 4.340 -0.000 0.000 0.268 120 L C -1.018 175.870 176.870 0.031 0.000 0.986 120 L CA 0.021 54.942 54.840 0.135 0.000 0.820 120 L CB 2.249 44.425 42.059 0.195 0.000 1.303 120 L HN 0.514 nan 8.230 nan 0.000 0.411 121 E N 3.469 123.670 120.200 0.002 0.000 2.199 121 E HA 0.824 5.174 4.350 -0.000 0.000 0.269 121 E C -1.229 175.313 176.600 -0.097 0.000 0.899 121 E CA -0.879 55.464 56.400 -0.095 0.000 0.772 121 E CB 2.054 31.779 29.700 0.042 0.000 1.155 121 E HN 0.830 nan 8.360 nan 0.000 0.408 122 A N 2.792 125.483 122.820 -0.215 0.000 2.569 122 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 122 A C -1.193 176.336 177.584 -0.091 0.000 1.136 122 A CA -0.713 51.264 52.037 -0.100 0.000 0.710 122 A CB 1.726 20.683 19.000 -0.073 0.000 1.303 122 A HN 0.730 nan 8.150 nan 0.000 0.413 123 E N -0.685 119.520 120.200 0.007 0.000 2.454 123 E HA 0.611 4.961 4.350 -0.000 0.000 0.279 123 E C 0.443 177.081 176.600 0.063 0.000 1.029 123 E CA -0.596 55.839 56.400 0.059 0.000 0.831 123 E CB 0.766 30.552 29.700 0.144 0.000 1.405 123 E HN 2.283 nan 8.360 nan 0.000 0.463 124 G N 0.843 109.690 108.800 0.080 0.000 2.596 124 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.295 124 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.295 124 G C 0.369 175.331 174.900 0.104 0.000 1.240 124 G CA 0.727 45.890 45.100 0.105 0.000 0.985 124 G HN 0.698 nan 8.290 nan 0.000 0.555 125 F N 0.585 120.548 119.950 0.022 0.000 2.171 125 F HA 0.122 4.649 4.527 0.000 0.000 0.300 125 F C 2.600 178.408 175.800 0.013 0.000 1.090 125 F CA 2.322 60.331 58.000 0.015 0.000 1.293 125 F CB -0.295 38.709 39.000 0.008 0.000 1.013 125 F HN 0.393 nan 8.300 nan 0.000 0.486 126 L N 0.599 121.789 121.223 -0.054 0.000 2.083 126 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 126 L C 2.312 179.094 176.870 -0.146 0.000 1.083 126 L CA 2.049 56.826 54.840 -0.106 0.000 0.752 126 L CB -1.310 40.755 42.059 0.009 0.000 0.899 126 L HN 0.116 nan 8.230 nan 0.000 0.433 127 A N -0.400 122.358 122.820 -0.103 0.000 1.929 127 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 127 A C 2.531 180.047 177.584 -0.113 0.000 1.176 127 A CA 1.460 53.443 52.037 -0.091 0.000 0.628 127 A CB -0.594 18.371 19.000 -0.058 0.000 0.816 127 A HN 0.523 nan 8.150 nan 0.000 0.444 128 R N -0.219 120.176 120.500 -0.174 0.000 2.066 128 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 128 R C 2.304 178.473 176.300 -0.218 0.000 1.131 128 R CA 1.489 57.480 56.100 -0.181 0.000 0.955 128 R CB -0.454 29.707 30.300 -0.231 0.000 0.851 128 R HN 0.392 nan 8.270 nan 0.000 0.432 129 A N 1.305 123.884 122.820 -0.403 0.000 1.883 129 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 129 A C 2.204 179.737 177.584 -0.086 0.000 1.186 129 A CA 1.653 53.504 52.037 -0.309 0.000 0.624 129 A CB -0.599 18.171 19.000 -0.383 0.000 0.822 129 A HN 0.404 nan 8.150 nan 0.000 0.444 130 I N -0.764 119.763 120.570 -0.072 0.000 2.226 130 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 130 I C 2.816 178.955 176.117 0.036 0.000 1.100 130 I CA 1.625 62.925 61.300 -0.000 0.000 1.374 130 I CB -0.435 37.558 38.000 -0.011 0.000 1.057 130 I HN 0.459 nan 8.210 nan 0.000 0.413 131 Q N -0.480 119.330 119.800 0.016 0.000 2.079 131 Q HA -0.270 4.070 4.340 -0.000 0.000 0.200 131 Q C 2.117 178.164 176.000 0.079 0.000 0.974 131 Q CA 1.760 57.584 55.803 0.035 0.000 0.840 131 Q CB -0.287 28.459 28.738 0.012 0.000 0.898 131 Q HN 0.577 nan 8.270 nan 0.000 0.430 132 H N 0.605 119.662 119.070 -0.022 0.000 2.319 132 H HA -0.136 4.420 4.556 0.000 0.000 0.299 132 H C 1.824 177.190 175.328 0.063 0.000 1.092 132 H CA 1.664 57.706 56.048 -0.010 0.000 1.302 132 H CB 0.388 30.128 29.762 -0.036 0.000 1.373 132 H HN 0.123 nan 8.280 nan 0.000 0.497 133 E N 0.559 120.940 120.200 0.302 0.000 2.047 133 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 133 E C 2.573 179.291 176.600 0.197 0.000 0.987 133 E CA 1.067 57.641 56.400 0.291 0.000 0.799 133 E CB -0.240 29.572 29.700 0.186 0.000 0.752 133 E HN 0.623 nan 8.360 nan 0.000 0.449 134 I N 1.568 122.224 120.570 0.142 0.000 2.208 134 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 134 I C 1.889 178.122 176.117 0.193 0.000 1.097 134 I CA 1.245 62.638 61.300 0.155 0.000 1.363 134 I CB -0.389 37.688 38.000 0.128 0.000 1.051 134 I HN -0.014 nan 8.210 nan 0.000 0.413 135 D N 0.199 120.656 120.400 0.095 0.000 2.116 135 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 135 D C 2.152 178.476 176.300 0.040 0.000 0.998 135 D CA 1.374 55.394 54.000 0.033 0.000 0.836 135 D CB -0.461 40.269 40.800 -0.117 0.000 0.951 135 D HN 0.348 nan 8.370 nan 0.000 0.449 136 H N 0.038 119.119 119.070 0.019 0.000 2.353 136 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 136 H C 2.271 177.591 175.328 -0.013 0.000 1.103 136 H CA 0.776 56.834 56.048 0.016 0.000 1.293 136 H CB -0.337 29.442 29.762 0.030 0.000 1.372 136 H HN 0.219 nan 8.280 nan 0.000 0.501 137 L N -0.029 121.241 121.223 0.079 0.000 2.362 137 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 137 L C 1.328 177.963 176.870 -0.391 0.000 1.134 137 L CA 0.898 55.651 54.840 -0.145 0.000 0.807 137 L CB -0.270 41.666 42.059 -0.204 0.000 0.927 137 L HN 0.336 nan 8.230 nan 0.000 0.447 138 H N -0.360 118.737 119.070 0.044 0.000 2.505 138 H HA 0.215 4.771 4.556 -0.000 0.000 0.286 138 H C 1.328 176.671 175.328 0.026 0.000 1.072 138 H CA 0.672 56.734 56.048 0.025 0.000 1.141 138 H CB 0.737 30.505 29.762 0.010 0.000 1.550 138 H HN 0.348 nan 8.280 nan 0.000 0.547 139 G N 1.378 110.223 108.800 0.076 0.000 2.160 139 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 139 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 139 G C 0.019 174.961 174.900 0.069 0.000 1.008 139 G CA 0.381 45.528 45.100 0.079 0.000 0.724 139 G HN 0.230 nan 8.290 nan 0.000 0.514 140 V N 1.279 121.217 119.914 0.040 0.000 2.398 140 V HA 0.640 4.760 4.120 -0.000 0.000 0.286 140 V C 0.722 176.747 176.094 -0.114 0.000 1.026 140 V CA -0.724 61.567 62.300 -0.015 0.000 0.868 140 V CB 1.640 33.454 31.823 -0.015 0.000 0.982 140 V HN 0.324 nan 8.190 nan 0.000 0.443 141 L N 4.382 125.562 121.223 -0.073 0.000 2.344 141 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 141 L C 1.264 178.058 176.870 -0.127 0.000 1.035 141 L CA -0.621 54.173 54.840 -0.076 0.000 0.807 141 L CB 1.347 43.502 42.059 0.159 0.000 1.237 141 L HN 0.815 nan 8.230 nan 0.000 0.442 142 F N -1.178 118.545 119.950 -0.379 0.000 2.451 142 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 142 F C 2.037 177.686 175.800 -0.253 0.000 1.101 142 F CA 0.896 58.719 58.000 -0.295 0.000 1.436 142 F CB -0.543 38.336 39.000 -0.203 0.000 1.074 142 F HN 0.531 nan 8.300 nan 0.000 0.553 143 T N 0.081 114.043 114.554 -0.987 0.000 2.803 143 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 143 T C 2.015 176.463 174.700 -0.420 0.000 1.052 143 T CA 1.853 63.417 62.100 -0.894 0.000 1.136 143 T CB -0.447 67.890 68.868 -0.886 0.000 0.864 143 T HN 0.442 nan 8.240 nan 0.000 0.467 144 S N 0.264 115.797 115.700 -0.278 0.000 2.515 144 S HA 0.089 4.559 4.470 -0.000 0.000 0.231 144 S C 1.514 176.022 174.600 -0.152 0.000 0.987 144 S CA 0.646 58.748 58.200 -0.162 0.000 0.936 144 S CB 0.036 63.174 63.200 -0.103 0.000 0.766 144 S HN 0.505 nan 8.310 nan 0.000 0.528 145 K N 0.610 120.900 120.400 -0.183 0.000 2.447 145 K HA 0.239 4.559 4.320 -0.000 0.000 0.205 145 K C -0.533 175.963 176.600 -0.173 0.000 1.059 145 K CA -0.042 56.166 56.287 -0.133 0.000 1.065 145 K CB 1.120 33.578 32.500 -0.070 0.000 0.885 145 K HN 0.040 nan 8.250 nan 0.000 0.545 146 V N 1.635 121.367 119.914 -0.303 0.000 2.529 146 V HA -0.073 4.047 4.120 -0.000 0.000 0.292 146 V C 1.566 177.446 176.094 -0.357 0.000 1.028 146 V CA 0.769 62.817 62.300 -0.421 0.000 1.074 146 V CB 1.241 32.553 31.823 -0.852 0.000 0.958 146 V HN 0.277 nan 8.190 nan 0.000 0.481 147 T N 5.431 119.806 114.554 -0.298 0.000 2.809 147 T HA 0.064 4.414 4.350 -0.000 0.000 0.260 147 T C 0.666 175.199 174.700 -0.279 0.000 1.039 147 T CA 1.050 63.014 62.100 -0.226 0.000 1.141 147 T CB 0.034 68.807 68.868 -0.158 0.000 0.869 147 T HN 0.814 nan 8.240 nan 0.000 0.437 148 R N -0.957 119.296 120.500 -0.412 0.000 2.663 148 R HA 0.416 4.756 4.340 -0.000 0.000 0.267 148 R C -1.798 174.122 176.300 -0.633 0.000 1.038 148 R CA -0.962 54.898 56.100 -0.400 0.000 0.886 148 R CB 0.644 30.791 30.300 -0.254 0.000 1.249 148 R HN 0.085 nan 8.270 nan 0.000 0.463 149 Y N 0.714 120.867 120.300 -0.244 0.000 2.335 149 Y HA 0.326 4.876 4.550 -0.000 0.000 0.323 149 Y C 0.094 175.860 175.900 -0.224 0.000 1.224 149 Y CA -0.337 57.632 58.100 -0.219 0.000 1.241 149 Y CB 0.883 39.298 38.460 -0.075 0.000 1.235 149 Y HN 0.393 nan 8.280 nan 0.000 0.492 150 Y N 0.768 121.209 120.300 0.235 0.000 2.300 150 Y HA 0.163 4.713 4.550 0.000 0.000 0.328 150 Y C 0.726 176.716 175.900 0.150 0.000 1.270 150 Y CA -0.863 57.330 58.100 0.155 0.000 1.352 150 Y CB 0.532 39.073 38.460 0.135 0.000 1.286 150 Y HN 0.565 nan 8.280 nan 0.000 0.536 151 E N 0.000 120.359 120.200 0.266 0.000 2.725 151 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 151 E CA 0.000 56.500 56.400 0.167 0.000 0.976 151 E CB 0.000 29.771 29.700 0.118 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440