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 1a8m_1_B DATA FIRST_RESID 6 DATA SEQUENCE RTPSDKPVAH VVANPQAEGQ LQWLNDRANA LLANGVELRD NQLVVPSEGL DATA SEQUENCE YLIYSQVLFK GQGcPSTHVL LTHTISRIAV SYQTKVNLLS AIKSPcQRET DATA SEQUENCE PEGAEAKPWY EPIYLGGVFQ LEKGDRLSAE INRPDYLDFA ESGQVYFGII DATA SEQUENCE AL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.300 176.300 0.001 0.000 0.893 6 R CA 0.000 56.101 56.100 0.001 0.000 0.921 6 R CB 0.000 30.301 30.300 0.002 0.000 0.687 7 T N -3.774 110.781 114.554 0.001 0.000 3.115 7 T HA 0.209 4.559 4.350 0.000 0.000 0.256 7 T C -1.196 173.505 174.700 0.002 0.000 0.970 7 T CA -0.056 62.044 62.100 0.001 0.000 1.010 7 T CB -0.400 68.467 68.868 -0.000 0.000 1.151 7 T HN 0.568 nan 8.240 nan 0.000 0.479 8 P HA 0.266 nan 4.420 nan 0.000 0.258 8 P C 0.560 177.865 177.300 0.008 0.000 1.559 8 P CA 0.647 63.751 63.100 0.007 0.000 0.855 8 P CB -0.697 31.008 31.700 0.008 0.000 1.594 9 S N 0.734 116.437 115.700 0.006 0.000 3.007 9 S HA -0.296 4.174 4.470 0.000 0.000 0.633 9 S C 0.725 175.330 174.600 0.008 0.000 3.004 9 S CA 1.529 59.732 58.200 0.005 0.000 3.245 9 S CB -1.519 61.684 63.200 0.005 0.000 0.331 9 S HN 0.335 nan 8.310 nan 0.000 1.768 10 D N 0.275 120.680 120.400 0.008 0.000 2.454 10 D HA 0.201 4.841 4.640 0.000 0.000 0.219 10 D C 0.430 176.740 176.300 0.017 0.000 1.081 10 D CA 0.510 54.516 54.000 0.011 0.000 0.867 10 D CB -0.013 40.791 40.800 0.007 0.000 1.054 10 D HN 0.792 nan 8.370 nan 0.000 0.500 11 K N 2.392 122.801 120.400 0.015 0.000 2.453 11 K HA 0.078 4.398 4.320 0.000 0.000 0.280 11 K C -2.321 174.310 176.600 0.051 0.000 1.045 11 K CA -0.959 55.341 56.287 0.022 0.000 1.059 11 K CB 0.025 32.532 32.500 0.012 0.000 0.901 11 K HN 0.074 nan 8.250 nan 0.000 0.475 12 P HA -0.074 nan 4.420 nan 0.000 0.261 12 P C -0.378 177.002 177.300 0.133 0.000 1.203 12 P CA -0.100 63.068 63.100 0.112 0.000 0.767 12 P CB 1.118 32.928 31.700 0.183 0.000 0.785 13 V N 2.582 122.543 119.914 0.077 0.000 3.155 13 V HA 0.934 5.055 4.120 0.000 0.000 0.313 13 V C -1.502 174.602 176.094 0.017 0.000 1.162 13 V CA -0.856 61.487 62.300 0.072 0.000 1.048 13 V CB 2.094 33.958 31.823 0.068 0.000 1.092 13 V HN 0.782 nan 8.190 nan 0.000 0.447 14 A N 2.086 124.913 122.820 0.012 0.000 2.573 14 A HA 0.612 4.933 4.320 0.000 0.000 0.312 14 A C -1.690 175.864 177.584 -0.049 0.000 1.041 14 A CA -0.173 51.827 52.037 -0.062 0.000 0.880 14 A CB 0.487 19.370 19.000 -0.195 0.000 1.249 14 A HN 1.629 nan 8.150 nan 0.000 0.385 15 H N 1.376 120.387 119.070 -0.097 0.000 3.036 15 H HA 0.548 5.104 4.556 0.000 0.000 0.295 15 H C -0.489 174.783 175.328 -0.093 0.000 1.124 15 H CA -0.124 55.879 56.048 -0.075 0.000 1.507 15 H CB 1.136 30.923 29.762 0.042 0.000 1.591 15 H HN 1.149 nan 8.280 nan 0.000 0.510 16 V N 2.711 122.384 119.914 -0.401 0.000 2.644 16 V HA 0.652 4.773 4.120 0.000 0.000 0.295 16 V C -0.434 175.626 176.094 -0.056 0.000 1.053 16 V CA -0.662 61.522 62.300 -0.193 0.000 0.987 16 V CB 1.509 33.191 31.823 -0.235 0.000 1.006 16 V HN 0.429 nan 8.190 nan 0.000 0.472 17 V N 3.779 123.847 119.914 0.257 0.000 2.628 17 V HA 0.830 4.950 4.120 0.000 0.000 0.306 17 V C 0.738 177.122 176.094 0.484 0.000 1.045 17 V CA -0.079 62.465 62.300 0.406 0.000 0.905 17 V CB 1.844 33.820 31.823 0.255 0.000 0.997 17 V HN 1.511 nan 8.190 nan 0.000 0.436 18 A N 4.247 127.301 122.820 0.390 0.000 2.483 18 A HA 0.290 4.611 4.320 0.000 0.000 0.238 18 A C 0.314 177.714 177.584 -0.306 0.000 1.070 18 A CA 0.049 51.989 52.037 -0.160 0.000 0.770 18 A CB -0.058 18.765 19.000 -0.295 0.000 1.008 18 A HN 0.831 nan 8.150 nan 0.000 0.497 19 N N 2.412 120.867 118.700 -0.408 0.000 2.430 19 N HA 0.190 4.930 4.740 0.000 0.000 0.265 19 N C -1.592 173.431 175.510 -0.812 0.000 1.100 19 N CA -2.066 50.735 53.050 -0.415 0.000 0.961 19 N CB 1.206 39.552 38.487 -0.235 0.000 1.075 19 N HN 0.322 nan 8.380 nan 0.000 0.478 20 P HA -0.090 nan 4.420 nan 0.000 0.225 20 P C 0.904 178.096 177.300 -0.181 0.000 1.156 20 P CA 0.930 63.559 63.100 -0.786 0.000 0.787 20 P CB 0.739 32.269 31.700 -0.284 0.000 0.802 21 Q N 0.159 119.874 119.800 -0.142 0.000 1.994 21 Q HA 0.032 4.372 4.340 0.000 0.000 0.198 21 Q C 1.074 177.084 176.000 0.016 0.000 0.976 21 Q CA 0.512 56.300 55.803 -0.025 0.000 0.828 21 Q CB -0.430 28.286 28.738 -0.037 0.000 0.894 21 Q HN 0.140 nan 8.270 nan 0.000 0.432 22 A N 2.183 124.986 122.820 -0.028 0.000 2.547 22 A HA -0.003 4.317 4.320 0.000 0.000 0.233 22 A C 0.165 177.819 177.584 0.117 0.000 1.067 22 A CA 0.364 52.408 52.037 0.012 0.000 0.763 22 A CB 0.171 19.149 19.000 -0.037 0.000 1.007 22 A HN 0.336 nan 8.150 nan 0.000 0.506 23 E N 1.050 121.300 120.200 0.083 0.000 2.340 23 E HA 0.471 4.822 4.350 0.000 0.000 0.273 23 E C 0.324 176.942 176.600 0.031 0.000 0.891 23 E CA -0.060 56.393 56.400 0.089 0.000 0.757 23 E CB 1.273 31.002 29.700 0.049 0.000 1.231 23 E HN 2.005 nan 8.360 nan 0.000 0.439 24 G N 3.055 111.859 108.800 0.006 0.000 2.258 24 G HA2 -0.308 3.653 3.960 0.000 0.000 0.274 24 G HA3 -0.308 3.653 3.960 0.000 0.000 0.274 24 G C -0.149 174.743 174.900 -0.013 0.000 1.021 24 G CA 1.314 46.399 45.100 -0.024 0.000 0.798 24 G HN 0.831 nan 8.290 nan 0.000 0.507 25 Q N -1.978 117.825 119.800 0.004 0.000 2.403 25 Q HA 0.594 4.934 4.340 0.000 0.000 0.267 25 Q C -1.524 174.448 176.000 -0.047 0.000 0.991 25 Q CA -1.341 54.447 55.803 -0.026 0.000 0.906 25 Q CB 1.343 30.061 28.738 -0.033 0.000 1.422 25 Q HN 0.601 nan 8.270 nan 0.000 0.400 26 L N 2.319 123.459 121.223 -0.139 0.000 2.270 26 L HA 0.373 4.714 4.340 0.000 0.000 0.286 26 L C -0.962 175.610 176.870 -0.497 0.000 1.059 26 L CA 0.382 55.021 54.840 -0.336 0.000 0.839 26 L CB 0.975 42.790 42.059 -0.408 0.000 1.221 26 L HN 0.658 nan 8.230 nan 0.000 0.431 27 Q N 4.462 124.000 119.800 -0.436 0.000 2.333 27 Q HA 0.235 4.575 4.340 0.000 0.000 0.265 27 Q C -1.461 174.348 176.000 -0.319 0.000 0.989 27 Q CA -0.460 55.145 55.803 -0.330 0.000 0.842 27 Q CB 1.285 29.933 28.738 -0.149 0.000 1.262 27 Q HN 0.629 nan 8.270 nan 0.000 0.451 28 W N 3.791 125.096 121.300 0.008 0.000 2.356 28 W HA 0.251 4.912 4.660 0.000 0.000 0.311 28 W C -0.370 176.138 176.519 -0.019 0.000 1.328 28 W CA -0.491 56.859 57.345 0.008 0.000 1.251 28 W CB 0.407 29.900 29.460 0.055 0.000 1.280 28 W HN 0.321 nan 8.180 nan 0.000 0.524 29 L N 4.782 126.155 121.223 0.250 0.000 2.316 29 L HA 0.218 4.558 4.340 0.000 0.000 0.280 29 L C -0.338 176.595 176.870 0.105 0.000 1.006 29 L CA -0.503 54.410 54.840 0.121 0.000 0.836 29 L CB 0.947 43.035 42.059 0.047 0.000 1.221 29 L HN 0.382 nan 8.230 nan 0.000 0.418 30 N N 2.146 120.887 118.700 0.068 0.000 2.501 30 N HA 0.454 5.194 4.740 0.000 0.000 0.245 30 N C -0.485 175.045 175.510 0.033 0.000 0.974 30 N CA -0.075 53.001 53.050 0.042 0.000 0.941 30 N CB 0.913 39.406 38.487 0.010 0.000 1.122 30 N HN 0.501 nan 8.380 nan 0.000 0.507 31 D N 0.942 121.363 120.400 0.034 0.000 4.381 31 D HA -0.008 4.632 4.640 0.000 0.000 0.128 31 D C -0.934 175.379 176.300 0.022 0.000 0.473 31 D CA -0.077 53.937 54.000 0.023 0.000 0.602 31 D CB -0.026 40.785 40.800 0.018 0.000 1.660 31 D HN 0.468 nan 8.370 nan 0.000 0.116 32 R N 0.168 120.687 120.500 0.031 0.000 2.939 32 R HA 0.924 5.264 4.340 0.000 0.000 0.254 32 R C 0.059 176.378 176.300 0.031 0.000 1.123 32 R CA -0.756 55.361 56.100 0.029 0.000 1.020 32 R CB 0.044 30.367 30.300 0.038 0.000 1.206 32 R HN 0.029 nan 8.270 nan 0.000 0.491 33 A N 1.155 123.991 122.820 0.026 0.000 2.406 33 A HA 0.205 4.525 4.320 0.000 0.000 0.243 33 A C 0.015 177.616 177.584 0.028 0.000 1.082 33 A CA -0.237 51.813 52.037 0.021 0.000 0.786 33 A CB -0.172 18.837 19.000 0.015 0.000 1.029 33 A HN 0.793 nan 8.150 nan 0.000 0.495 34 N N -1.649 117.059 118.700 0.014 0.000 2.727 34 N HA -0.134 4.606 4.740 0.000 0.000 0.251 34 N C -0.378 175.158 175.510 0.044 0.000 1.040 34 N CA 1.297 54.347 53.050 0.001 0.000 0.712 34 N CB -1.642 36.834 38.487 -0.017 0.000 0.912 34 N HN 1.482 nan 8.380 nan 0.000 0.545 35 A N -0.200 122.655 122.820 0.059 0.000 2.520 35 A HA 0.813 5.134 4.320 0.000 0.000 0.298 35 A C -0.812 176.813 177.584 0.068 0.000 1.051 35 A CA -0.671 51.430 52.037 0.107 0.000 0.690 35 A CB 1.347 20.406 19.000 0.098 0.000 1.281 35 A HN 0.109 nan 8.150 nan 0.000 0.402 36 L N 1.567 122.839 121.223 0.081 0.000 2.333 36 L HA 0.744 5.084 4.340 0.000 0.000 0.263 36 L C -0.386 176.490 176.870 0.011 0.000 1.014 36 L CA -0.522 54.344 54.840 0.044 0.000 0.820 36 L CB 2.095 44.186 42.059 0.055 0.000 1.352 36 L HN 0.588 nan 8.230 nan 0.000 0.421 37 L N 2.005 123.227 121.223 -0.001 0.000 2.348 37 L HA 0.575 4.916 4.340 0.000 0.000 0.263 37 L C -1.088 175.776 176.870 -0.011 0.000 1.434 37 L CA 0.287 55.112 54.840 -0.025 0.000 0.801 37 L CB 0.807 42.847 42.059 -0.031 0.000 0.954 37 L HN 0.837 nan 8.230 nan 0.000 0.521 38 A N 1.391 124.211 122.820 -0.000 0.000 2.311 38 A HA 0.693 5.014 4.320 0.000 0.000 0.334 38 A C 0.438 178.030 177.584 0.014 0.000 1.139 38 A CA -0.390 51.652 52.037 0.008 0.000 0.830 38 A CB 0.737 19.746 19.000 0.014 0.000 1.234 38 A HN 0.620 nan 8.150 nan 0.000 0.483 39 N N 0.066 118.775 118.700 0.015 0.000 2.686 39 N HA -0.241 4.499 4.740 0.000 0.000 0.261 39 N C 0.868 176.394 175.510 0.026 0.000 1.001 39 N CA 1.981 55.043 53.050 0.020 0.000 0.764 39 N CB -1.215 37.288 38.487 0.025 0.000 0.898 39 N HN 1.956 nan 8.380 nan 0.000 0.544 40 G N -2.484 106.325 108.800 0.015 0.000 2.981 40 G HA2 -0.272 3.688 3.960 0.000 0.000 0.199 40 G HA3 -0.272 3.688 3.960 0.000 0.000 0.199 40 G C -0.070 174.828 174.900 -0.004 0.000 1.586 40 G CA -0.143 44.966 45.100 0.015 0.000 1.162 40 G HN 0.460 nan 8.290 nan 0.000 0.538 41 V N 2.386 122.291 119.914 -0.015 0.000 2.843 41 V HA 0.374 4.494 4.120 0.000 0.000 0.305 41 V C 0.536 176.597 176.094 -0.054 0.000 1.120 41 V CA 1.282 63.548 62.300 -0.058 0.000 1.254 41 V CB 0.945 32.715 31.823 -0.089 0.000 0.901 41 V HN 0.634 nan 8.190 nan 0.000 0.503 42 E N 3.129 123.289 120.200 -0.067 0.000 2.416 42 E HA 0.536 4.887 4.350 0.000 0.000 0.273 42 E C -1.417 175.147 176.600 -0.060 0.000 0.935 42 E CA -1.023 55.348 56.400 -0.048 0.000 0.784 42 E CB 2.203 31.884 29.700 -0.031 0.000 1.301 42 E HN 0.291 nan 8.360 nan 0.000 0.454 43 L N 2.802 124.004 121.223 -0.035 0.000 2.301 43 L HA 0.351 4.691 4.340 0.000 0.000 0.278 43 L C 0.199 177.071 176.870 0.004 0.000 1.022 43 L CA 0.076 54.906 54.840 -0.017 0.000 0.854 43 L CB 0.829 42.890 42.059 0.003 0.000 1.226 43 L HN 0.564 nan 8.230 nan 0.000 0.429 44 R N 2.381 122.885 120.500 0.007 0.000 1.758 44 R HA 0.193 4.534 4.340 0.000 0.000 0.141 44 R C 0.019 176.335 176.300 0.027 0.000 2.075 44 R CA 0.498 56.606 56.100 0.012 0.000 1.687 44 R CB -0.006 30.296 30.300 0.003 0.000 1.239 44 R HN 0.360 nan 8.270 nan 0.000 0.477 45 D N 1.170 121.588 120.400 0.029 0.000 3.085 45 D HA 0.127 4.767 4.640 0.000 0.000 0.243 45 D C -0.468 175.871 176.300 0.066 0.000 1.232 45 D CA 0.312 54.333 54.000 0.036 0.000 0.913 45 D CB -0.712 40.102 40.800 0.023 0.000 1.108 45 D HN 0.487 nan 8.370 nan 0.000 0.468 46 N N 0.500 119.257 118.700 0.094 0.000 2.782 46 N HA -0.239 4.502 4.740 0.000 0.000 0.251 46 N C -0.894 174.769 175.510 0.254 0.000 1.101 46 N CA 0.803 53.960 53.050 0.179 0.000 0.764 46 N CB -0.676 37.890 38.487 0.132 0.000 1.122 46 N HN 0.323 nan 8.380 nan 0.000 0.561 47 Q N 0.078 119.968 119.800 0.149 0.000 2.356 47 Q HA 0.533 4.873 4.340 0.000 0.000 0.270 47 Q C -0.660 175.358 176.000 0.030 0.000 1.058 47 Q CA -0.818 55.061 55.803 0.128 0.000 0.802 47 Q CB 1.713 30.493 28.738 0.070 0.000 1.303 47 Q HN 0.218 nan 8.270 nan 0.000 0.444 48 L N 2.042 123.240 121.223 -0.041 0.000 2.331 48 L HA 0.385 4.725 4.340 0.000 0.000 0.278 48 L C -0.523 176.270 176.870 -0.128 0.000 1.106 48 L CA -0.653 54.080 54.840 -0.179 0.000 0.824 48 L CB 0.849 42.651 42.059 -0.428 0.000 1.142 48 L HN 0.286 nan 8.230 nan 0.000 0.443 49 V N 4.367 124.212 119.914 -0.115 0.000 2.398 49 V HA 0.248 4.368 4.120 0.000 0.000 0.286 49 V C 0.105 176.130 176.094 -0.116 0.000 1.026 49 V CA -0.640 61.606 62.300 -0.091 0.000 0.868 49 V CB 2.084 33.876 31.823 -0.053 0.000 0.982 49 V HN 0.382 nan 8.190 nan 0.000 0.443 50 V N 9.271 129.110 119.914 -0.125 0.000 2.408 50 V HA 0.188 4.309 4.120 0.000 0.000 0.267 50 V C -0.864 175.217 176.094 -0.022 0.000 1.047 50 V CA -0.976 61.242 62.300 -0.138 0.000 0.937 50 V CB 1.482 33.163 31.823 -0.236 0.000 0.999 50 V HN 0.804 nan 8.190 nan 0.000 0.472 51 P HA -0.106 nan 4.420 nan 0.000 0.213 51 P C 0.441 177.787 177.300 0.077 0.000 1.170 51 P CA 1.255 64.382 63.100 0.047 0.000 0.902 51 P CB 0.268 32.003 31.700 0.058 0.000 0.789 52 S N -1.822 113.962 115.700 0.140 0.000 2.599 52 S HA 0.364 4.834 4.470 0.000 0.000 0.294 52 S C -0.541 174.166 174.600 0.177 0.000 1.094 52 S CA -1.005 57.270 58.200 0.126 0.000 0.931 52 S CB 2.051 65.302 63.200 0.085 0.000 1.093 52 S HN 0.062 nan 8.310 nan 0.000 0.488 53 E N 0.399 120.666 120.200 0.112 0.000 2.366 53 E HA 0.467 4.817 4.350 0.000 0.000 0.266 53 E C 0.353 176.983 176.600 0.051 0.000 1.015 53 E CA 0.144 56.610 56.400 0.110 0.000 0.906 53 E CB -0.217 29.523 29.700 0.066 0.000 0.979 53 E HN 0.875 nan 8.360 nan 0.000 0.443 54 G N 3.365 112.180 108.800 0.025 0.000 2.664 54 G HA2 0.412 4.372 3.960 0.000 0.000 0.303 54 G HA3 0.412 4.372 3.960 0.000 0.000 0.303 54 G C -1.541 173.236 174.900 -0.206 0.000 1.243 54 G CA -0.839 44.142 45.100 -0.200 0.000 0.826 54 G HN 0.468 nan 8.290 nan 0.000 0.498 55 L N 0.271 121.276 121.223 -0.363 0.000 2.362 55 L HA 0.654 4.994 4.340 0.000 0.000 0.275 55 L C -1.459 175.265 176.870 -0.243 0.000 0.998 55 L CA -0.769 53.985 54.840 -0.142 0.000 0.820 55 L CB 2.097 44.109 42.059 -0.078 0.000 1.270 55 L HN 0.550 nan 8.230 nan 0.000 0.415 56 Y N 2.478 122.836 120.300 0.097 0.000 2.512 56 Y HA 0.521 5.072 4.550 0.000 0.000 0.348 56 Y C -0.370 175.622 175.900 0.153 0.000 0.990 56 Y CA -0.881 57.284 58.100 0.110 0.000 1.033 56 Y CB 2.198 40.720 38.460 0.103 0.000 1.259 56 Y HN 0.351 nan 8.280 nan 0.000 0.461 57 L N 3.972 125.390 121.223 0.325 0.000 2.292 57 L HA 0.611 4.951 4.340 0.000 0.000 0.284 57 L C -0.929 176.166 176.870 0.375 0.000 1.065 57 L CA 0.076 55.091 54.840 0.292 0.000 0.806 57 L CB 0.325 42.515 42.059 0.218 0.000 1.175 57 L HN 0.622 nan 8.230 nan 0.000 0.431 58 I N 6.469 127.264 120.570 0.375 0.000 2.934 58 I HA 0.183 4.353 4.170 0.000 0.000 0.312 58 I C -0.730 175.531 176.117 0.240 0.000 1.342 58 I CA -0.724 60.749 61.300 0.289 0.000 0.946 58 I CB -0.336 37.781 38.000 0.195 0.000 2.034 58 I HN 0.600 nan 8.210 nan 0.000 0.604 59 Y N 1.063 121.419 120.300 0.094 0.000 2.335 59 Y HA 0.687 5.238 4.550 0.001 0.000 0.348 59 Y C 0.360 176.218 175.900 -0.070 0.000 1.280 59 Y CA -1.086 56.986 58.100 -0.046 0.000 1.504 59 Y CB 0.398 38.880 38.460 0.036 0.000 1.366 59 Y HN 0.234 nan 8.280 nan 0.000 0.621 60 S N 0.352 115.840 115.700 -0.354 0.000 2.578 60 S HA 0.398 4.868 4.470 0.000 0.000 0.272 60 S C -1.994 172.329 174.600 -0.461 0.000 1.145 60 S CA -0.818 57.155 58.200 -0.379 0.000 0.835 60 S CB 1.393 64.427 63.200 -0.278 0.000 1.104 60 S HN 1.057 nan 8.310 nan 0.000 0.458 61 Q N 2.292 121.721 119.800 -0.619 0.000 2.295 61 Q HA 0.635 4.976 4.340 0.000 0.000 0.268 61 Q C -1.648 174.047 176.000 -0.509 0.000 1.010 61 Q CA -0.778 54.669 55.803 -0.593 0.000 0.856 61 Q CB 1.824 30.110 28.738 -0.754 0.000 1.349 61 Q HN 0.874 nan 8.270 nan 0.000 0.412 62 V N 1.012 120.601 119.914 -0.542 0.000 3.046 62 V HA 0.861 4.981 4.120 0.000 0.000 0.316 62 V C -1.537 174.302 176.094 -0.424 0.000 1.104 62 V CA -0.959 61.032 62.300 -0.514 0.000 1.006 62 V CB 1.988 33.309 31.823 -0.837 0.000 1.058 62 V HN 0.718 nan 8.190 nan 0.000 0.440 63 L N 2.309 123.316 121.223 -0.361 0.000 2.441 63 L HA 0.746 5.086 4.340 0.000 0.000 0.270 63 L C -1.253 175.493 176.870 -0.207 0.000 0.973 63 L CA -0.395 54.333 54.840 -0.186 0.000 0.842 63 L CB 1.194 43.271 42.059 0.030 0.000 1.239 63 L HN 0.668 nan 8.230 nan 0.000 0.406 64 F N 3.917 123.914 119.950 0.078 0.000 2.378 64 F HA 0.716 5.243 4.527 0.000 0.000 0.325 64 F C 0.334 176.127 175.800 -0.013 0.000 1.097 64 F CA -0.444 57.600 58.000 0.073 0.000 1.079 64 F CB 1.304 40.407 39.000 0.172 0.000 1.240 64 F HN 0.457 nan 8.300 nan 0.000 0.519 65 K N 0.515 120.932 120.400 0.028 0.000 2.557 65 K HA 0.666 4.986 4.320 0.000 0.000 0.257 65 K C -1.190 174.839 176.600 -0.951 0.000 0.933 65 K CA -0.556 55.391 56.287 -0.567 0.000 0.820 65 K CB 1.970 34.092 32.500 -0.630 0.000 1.330 65 K HN 0.854 nan 8.250 nan 0.000 0.432 66 G N 1.721 109.400 108.800 -1.869 0.000 2.725 66 G HA2 0.401 4.361 3.960 0.000 0.000 0.288 66 G HA3 0.401 4.361 3.960 0.000 0.000 0.288 66 G C -1.614 172.546 174.900 -1.234 0.000 1.399 66 G CA -0.431 43.682 45.100 -1.646 0.000 0.859 66 G HN 0.366 nan 8.290 nan 0.000 0.479 67 Q N 0.017 119.447 119.800 -0.616 0.000 2.333 67 Q HA 0.532 4.872 4.340 0.000 0.000 0.268 67 Q C 0.396 176.289 176.000 -0.179 0.000 1.007 67 Q CA 0.129 55.718 55.803 -0.355 0.000 0.810 67 Q CB 1.536 30.163 28.738 -0.186 0.000 1.264 67 Q HN 1.554 nan 8.270 nan 0.000 0.452 68 G N 1.442 110.195 108.800 -0.077 0.000 3.044 68 G HA2 -0.249 3.711 3.960 0.000 0.000 0.648 68 G HA3 -0.249 3.711 3.960 0.000 0.000 0.648 68 G C -0.303 174.760 174.900 0.270 0.000 1.620 68 G CA -0.609 44.551 45.100 0.100 0.000 1.109 68 G HN 0.730 nan 8.290 nan 0.000 0.587 69 c N 4.793 123.537 118.600 0.241 0.000 2.225 69 c HA 0.557 5.127 4.570 0.000 0.000 0.328 69 c C -0.526 173.622 174.090 0.096 0.000 1.187 69 c CA -0.780 55.668 56.329 0.199 0.000 1.665 69 c CB 0.450 42.989 42.510 0.050 0.000 2.253 69 c HN 0.794 nan 8.230 nan 0.000 0.497 70 P HA 0.156 nan 4.420 nan 0.000 0.275 70 P C 0.087 177.396 177.300 0.014 0.000 1.270 70 P CA 0.114 63.257 63.100 0.072 0.000 0.791 70 P CB 0.575 32.345 31.700 0.117 0.000 1.089 71 S N -1.465 114.240 115.700 0.008 0.000 2.640 71 S HA 0.286 4.756 4.470 0.000 0.000 0.262 71 S C -0.447 174.147 174.600 -0.009 0.000 1.232 71 S CA -0.077 58.113 58.200 -0.018 0.000 0.988 71 S CB -1.081 62.114 63.200 -0.009 0.000 1.034 71 S HN 0.660 nan 8.310 nan 0.000 0.569 72 T N 1.309 115.856 114.554 -0.012 0.000 0.690 72 T HA -0.171 4.179 4.350 0.000 0.000 0.758 72 T C -0.462 174.254 174.700 0.027 0.000 0.990 72 T CA 0.269 62.379 62.100 0.016 0.000 3.999 72 T CB -1.681 67.204 68.868 0.029 0.000 2.259 72 T HN 0.874 nan 8.240 nan 0.000 0.391 73 H N 2.991 122.045 119.070 -0.027 0.000 3.184 73 H HA 0.209 4.765 4.556 0.000 0.000 0.274 73 H C 0.423 175.716 175.328 -0.059 0.000 0.962 73 H CA 0.092 56.109 56.048 -0.052 0.000 1.441 73 H CB 0.222 29.951 29.762 -0.055 0.000 1.518 73 H HN 0.528 nan 8.280 nan 0.000 0.539 74 V N 8.707 128.755 119.914 0.223 0.000 2.381 74 V HA 0.041 4.161 4.120 0.000 0.000 0.257 74 V C 0.778 176.865 176.094 -0.013 0.000 1.057 74 V CA -0.116 62.222 62.300 0.063 0.000 1.013 74 V CB -0.178 31.596 31.823 -0.081 0.000 1.069 74 V HN 0.489 nan 8.190 nan 0.000 0.484 75 L N 6.558 127.740 121.223 -0.069 0.000 2.287 75 L HA 0.556 4.896 4.340 0.000 0.000 0.287 75 L C -0.320 176.465 176.870 -0.142 0.000 1.022 75 L CA -0.275 54.476 54.840 -0.148 0.000 0.814 75 L CB 1.506 43.473 42.059 -0.154 0.000 1.217 75 L HN 0.450 nan 8.230 nan 0.000 0.420 76 L N 3.074 124.186 121.223 -0.185 0.000 2.334 76 L HA 0.736 5.076 4.340 0.000 0.000 0.275 76 L C 0.170 177.021 176.870 -0.032 0.000 1.036 76 L CA -0.418 54.274 54.840 -0.246 0.000 0.807 76 L CB 2.003 43.764 42.059 -0.496 0.000 1.231 76 L HN 0.618 nan 8.230 nan 0.000 0.438 77 T N -2.147 112.454 114.554 0.078 0.000 2.894 77 T HA 0.459 4.809 4.350 0.000 0.000 0.309 77 T C -1.214 173.687 174.700 0.335 0.000 1.208 77 T CA -0.751 61.451 62.100 0.171 0.000 1.016 77 T CB 1.944 70.858 68.868 0.076 0.000 1.192 77 T HN 0.786 nan 8.240 nan 0.000 0.491 78 H N 0.725 119.874 119.070 0.132 0.000 3.026 78 H HA 0.581 5.137 4.556 0.000 0.000 0.352 78 H C -1.566 173.764 175.328 0.003 0.000 1.090 78 H CA -0.667 55.430 56.048 0.082 0.000 1.268 78 H CB 2.085 31.883 29.762 0.060 0.000 1.816 78 H HN 1.132 nan 8.280 nan 0.000 0.518 79 T N 3.260 117.646 114.554 -0.279 0.000 2.923 79 T HA 0.445 4.795 4.350 0.000 0.000 0.311 79 T C -0.594 173.860 174.700 -0.411 0.000 1.183 79 T CA -0.904 60.992 62.100 -0.340 0.000 1.020 79 T CB 1.590 70.370 68.868 -0.148 0.000 1.165 79 T HN 0.431 nan 8.240 nan 0.000 0.482 80 I N 3.484 123.813 120.570 -0.402 0.000 2.330 80 I HA 0.371 4.541 4.170 0.000 0.000 0.286 80 I C 0.523 176.471 176.117 -0.282 0.000 1.025 80 I CA -0.712 60.355 61.300 -0.388 0.000 1.197 80 I CB 1.257 39.016 38.000 -0.401 0.000 1.358 80 I HN 0.871 nan 8.210 nan 0.000 0.467 81 S N 6.740 122.306 115.700 -0.222 0.000 2.651 81 S HA 0.699 5.170 4.470 0.000 0.000 0.291 81 S C -0.347 174.159 174.600 -0.157 0.000 1.141 81 S CA -0.912 57.184 58.200 -0.172 0.000 1.027 81 S CB 2.540 65.665 63.200 -0.124 0.000 1.043 81 S HN 0.721 nan 8.310 nan 0.000 0.530 82 R N 0.637 121.050 120.500 -0.146 0.000 2.538 82 R HA 0.530 4.871 4.340 0.000 0.000 0.292 82 R C -1.620 174.621 176.300 -0.099 0.000 1.008 82 R CA -0.876 55.152 56.100 -0.120 0.000 0.896 82 R CB 1.017 31.230 30.300 -0.145 0.000 1.187 82 R HN 0.819 nan 8.270 nan 0.000 0.440 83 I N 2.433 122.954 120.570 -0.082 0.000 2.328 83 I HA 0.568 4.738 4.170 0.000 0.000 0.287 83 I C -0.605 175.478 176.117 -0.057 0.000 1.012 83 I CA -0.247 61.000 61.300 -0.088 0.000 1.195 83 I CB 1.571 39.520 38.000 -0.084 0.000 1.350 83 I HN 0.668 nan 8.210 nan 0.000 0.464 84 A N 5.683 128.478 122.820 -0.042 0.000 2.316 84 A HA 0.582 4.902 4.320 0.000 0.000 0.284 84 A C 1.283 178.876 177.584 0.015 0.000 1.115 84 A CA -0.368 51.671 52.037 0.003 0.000 0.812 84 A CB 0.751 19.777 19.000 0.044 0.000 1.064 84 A HN 0.845 nan 8.150 nan 0.000 0.489 85 V N 2.219 122.147 119.914 0.023 0.000 2.230 85 V HA -0.372 3.748 4.120 0.000 0.000 0.256 85 V C 2.817 178.937 176.094 0.043 0.000 1.064 85 V CA 3.203 65.519 62.300 0.027 0.000 1.050 85 V CB -1.592 30.250 31.823 0.031 0.000 0.666 85 V HN 1.158 nan 8.190 nan 0.000 0.457 86 S N -0.733 115.007 115.700 0.066 0.000 2.355 86 S HA -0.190 4.280 4.470 0.000 0.000 0.210 86 S C 1.331 176.018 174.600 0.145 0.000 1.035 86 S CA 1.215 59.468 58.200 0.088 0.000 1.011 86 S CB -0.740 62.510 63.200 0.083 0.000 1.000 86 S HN 0.471 nan 8.310 nan 0.000 0.423 87 Y N 4.219 124.521 120.300 0.004 0.000 2.532 87 Y HA 0.286 4.836 4.550 -0.000 0.000 0.337 87 Y C 0.225 176.124 175.900 -0.002 0.000 1.274 87 Y CA -1.243 56.858 58.100 0.001 0.000 1.817 87 Y CB -1.287 37.175 38.460 0.002 0.000 1.769 87 Y HN 0.443 nan 8.280 nan 0.000 0.447 88 Q N 4.140 123.901 119.800 -0.064 0.000 3.004 88 Q HA 0.146 4.487 4.340 0.000 0.000 0.256 88 Q C -0.216 175.630 176.000 -0.256 0.000 1.387 88 Q CA 0.082 55.804 55.803 -0.135 0.000 0.962 88 Q CB -0.278 28.429 28.738 -0.051 0.000 1.676 88 Q HN 0.573 nan 8.270 nan 0.000 0.568 89 T N -2.337 111.959 114.554 -0.430 0.000 2.883 89 T HA 0.348 4.698 4.350 0.000 0.000 0.301 89 T C -0.364 174.153 174.700 -0.305 0.000 1.158 89 T CA -1.159 60.697 62.100 -0.406 0.000 1.007 89 T CB 1.698 70.187 68.868 -0.631 0.000 1.186 89 T HN 0.110 nan 8.240 nan 0.000 0.499 90 K N 1.680 121.962 120.400 -0.197 0.000 2.278 90 K HA 0.396 4.717 4.320 0.000 0.000 0.289 90 K C -0.091 176.432 176.600 -0.128 0.000 1.080 90 K CA -0.440 55.761 56.287 -0.143 0.000 0.934 90 K CB 0.727 33.167 32.500 -0.100 0.000 1.093 90 K HN 0.511 nan 8.250 nan 0.000 0.459 91 V N 3.602 123.443 119.914 -0.122 0.000 2.509 91 V HA 0.158 4.278 4.120 0.000 0.000 0.284 91 V C -0.224 175.813 176.094 -0.095 0.000 1.047 91 V CA -0.702 61.553 62.300 -0.075 0.000 0.952 91 V CB 0.989 32.797 31.823 -0.025 0.000 0.988 91 V HN 0.673 nan 8.190 nan 0.000 0.469 92 N N 5.682 124.335 118.700 -0.078 0.000 2.420 92 N HA 0.268 5.008 4.740 0.000 0.000 0.262 92 N C 0.482 175.911 175.510 -0.135 0.000 1.144 92 N CA -0.410 52.578 53.050 -0.103 0.000 0.952 92 N CB 1.248 39.694 38.487 -0.068 0.000 1.081 92 N HN 0.664 nan 8.380 nan 0.000 0.480 93 L N 2.384 123.461 121.223 -0.242 0.000 2.035 93 L HA 0.174 4.514 4.340 0.000 0.000 0.207 93 L C 0.357 177.114 176.870 -0.188 0.000 1.173 93 L CA 0.570 55.154 54.840 -0.425 0.000 0.852 93 L CB -0.293 41.299 42.059 -0.779 0.000 0.946 93 L HN 0.367 nan 8.230 nan 0.000 0.483 94 L N -0.758 120.358 121.223 -0.177 0.000 2.334 94 L HA 0.497 4.837 4.340 0.000 0.000 0.272 94 L C -0.155 176.647 176.870 -0.115 0.000 1.020 94 L CA -0.070 54.742 54.840 -0.048 0.000 0.812 94 L CB 1.662 43.729 42.059 0.014 0.000 1.264 94 L HN 0.348 nan 8.230 nan 0.000 0.439 95 S N 0.447 116.110 115.700 -0.062 0.000 2.625 95 S HA 0.986 5.457 4.470 0.000 0.000 0.271 95 S C -1.346 173.246 174.600 -0.013 0.000 1.161 95 S CA -0.217 57.939 58.200 -0.073 0.000 0.820 95 S CB 2.107 65.275 63.200 -0.054 0.000 1.137 95 S HN 1.232 nan 8.310 nan 0.000 0.470 96 A N 0.923 123.751 122.820 0.014 0.000 2.583 96 A HA 0.601 4.921 4.320 0.000 0.000 0.298 96 A C -1.623 176.008 177.584 0.079 0.000 1.055 96 A CA -0.743 51.328 52.037 0.056 0.000 0.714 96 A CB 0.756 19.809 19.000 0.088 0.000 1.277 96 A HN 0.863 nan 8.150 nan 0.000 0.406 97 I N 0.901 121.502 120.570 0.051 0.000 2.562 97 I HA 0.639 4.809 4.170 0.000 0.000 0.301 97 I C 0.037 176.167 176.117 0.023 0.000 1.003 97 I CA -0.602 60.714 61.300 0.027 0.000 1.127 97 I CB 1.625 39.613 38.000 -0.019 0.000 1.304 97 I HN 0.634 nan 8.210 nan 0.000 0.446 98 K N 2.748 123.147 120.400 -0.002 0.000 2.501 98 K HA 0.441 4.761 4.320 0.000 0.000 0.252 98 K C -1.010 175.522 176.600 -0.113 0.000 0.934 98 K CA -0.450 55.823 56.287 -0.024 0.000 0.797 98 K CB 2.766 35.291 32.500 0.041 0.000 1.270 98 K HN 0.748 nan 8.250 nan 0.000 0.431 99 S N 1.765 117.384 115.700 -0.134 0.000 2.653 99 S HA 0.328 4.798 4.470 0.000 0.000 0.272 99 S C -1.573 172.918 174.600 -0.181 0.000 1.221 99 S CA -0.990 57.111 58.200 -0.164 0.000 1.149 99 S CB 1.213 64.297 63.200 -0.194 0.000 1.029 99 S HN 0.444 nan 8.310 nan 0.000 0.481 100 P HA 0.232 nan 4.420 nan 0.000 0.245 100 P C -0.307 176.622 177.300 -0.618 0.000 1.212 100 P CA -0.043 62.711 63.100 -0.577 0.000 0.774 100 P CB -0.120 30.937 31.700 -1.071 0.000 0.999 101 c N 0.170 118.510 118.600 -0.434 0.000 2.417 101 c HA 0.459 5.030 4.570 0.000 0.000 0.324 101 c C 1.209 175.162 174.090 -0.227 0.000 1.240 101 c CA -0.361 55.758 56.329 -0.350 0.000 1.632 101 c CB 2.261 44.549 42.510 -0.369 0.000 2.241 101 c HN 0.190 nan 8.230 nan 0.000 0.499 102 Q N 0.431 120.119 119.800 -0.185 0.000 2.599 102 Q HA 0.181 4.522 4.340 0.000 0.000 0.229 102 Q C 0.887 176.806 176.000 -0.135 0.000 0.800 102 Q CA -0.043 55.678 55.803 -0.137 0.000 0.937 102 Q CB -0.208 28.493 28.738 -0.062 0.000 1.285 102 Q HN 0.706 nan 8.270 nan 0.000 0.600 103 R N 2.723 123.166 120.500 -0.096 0.000 2.709 103 R HA -0.167 4.173 4.340 0.000 0.000 0.272 103 R C 1.175 177.436 176.300 -0.065 0.000 0.977 103 R CA 0.954 57.017 56.100 -0.061 0.000 1.105 103 R CB 0.158 30.439 30.300 -0.032 0.000 0.956 103 R HN 0.242 nan 8.270 nan 0.000 0.437 104 E N 1.369 121.546 120.200 -0.038 0.000 2.396 104 E HA -0.186 4.164 4.350 0.000 0.000 0.200 104 E C -0.674 175.909 176.600 -0.028 0.000 1.023 104 E CA 1.399 57.780 56.400 -0.031 0.000 0.857 104 E CB -0.388 29.302 29.700 -0.017 0.000 0.775 104 E HN 0.774 nan 8.360 nan 0.000 0.525 105 T N -1.418 113.121 114.554 -0.025 0.000 2.150 105 T HA -0.084 4.266 4.350 0.000 0.000 0.570 105 T C -2.333 172.371 174.700 0.007 0.000 0.880 105 T CA -0.005 62.091 62.100 -0.008 0.000 3.027 105 T CB -2.006 66.854 68.868 -0.014 0.000 1.841 105 T HN 0.117 nan 8.240 nan 0.000 0.500 106 P HA -0.072 nan 4.420 nan 0.000 0.276 106 P C 0.705 178.013 177.300 0.014 0.000 1.213 106 P CA 0.694 63.808 63.100 0.023 0.000 0.809 106 P CB 0.333 32.054 31.700 0.035 0.000 0.737 107 E N 0.367 120.574 120.200 0.013 0.000 3.459 107 E HA 0.076 4.426 4.350 0.000 0.000 0.235 107 E C 1.870 178.475 176.600 0.008 0.000 1.213 107 E CA 0.643 57.048 56.400 0.008 0.000 1.399 107 E CB -0.837 28.867 29.700 0.005 0.000 2.801 107 E HN 0.417 nan 8.360 nan 0.000 0.781 108 G N 1.101 109.905 108.800 0.007 0.000 2.601 108 G HA2 0.168 4.129 3.960 0.000 0.000 0.214 108 G HA3 0.168 4.129 3.960 0.000 0.000 0.214 108 G C 0.299 175.203 174.900 0.008 0.000 1.132 108 G CA 1.177 46.281 45.100 0.007 0.000 0.761 108 G HN 0.359 nan 8.290 nan 0.000 0.550 109 A N -0.325 122.500 122.820 0.009 0.000 2.511 109 A HA 0.580 4.900 4.320 0.000 0.000 0.292 109 A C -0.436 177.155 177.584 0.012 0.000 1.045 109 A CA -0.795 51.248 52.037 0.010 0.000 0.870 109 A CB 1.000 20.008 19.000 0.012 0.000 1.361 109 A HN 0.127 nan 8.150 nan 0.000 0.396 110 E N 1.550 121.755 120.200 0.009 0.000 3.136 110 E HA 0.705 5.055 4.350 0.000 0.000 0.271 110 E C 1.339 177.944 176.600 0.008 0.000 1.454 110 E CA 0.585 56.990 56.400 0.008 0.000 1.194 110 E CB 0.102 29.804 29.700 0.003 0.000 1.175 110 E HN 2.226 nan 8.360 nan 0.000 0.726 111 A N 0.079 122.899 122.820 0.001 0.000 5.578 111 A HA -0.375 3.945 4.320 0.000 0.000 0.312 111 A C -0.083 177.501 177.584 0.001 0.000 1.861 111 A CA 1.616 53.646 52.037 -0.012 0.000 0.719 111 A CB -1.587 17.402 19.000 -0.018 0.000 1.323 111 A HN 0.724 nan 8.150 nan 0.000 0.387 112 K N -2.190 118.210 120.400 -0.001 0.000 6.320 112 K HA -0.107 4.213 4.320 0.000 0.000 0.744 112 K C -2.769 173.833 176.600 0.003 0.000 1.766 112 K CA 0.728 57.032 56.287 0.027 0.000 1.669 112 K CB -0.845 31.686 32.500 0.052 0.000 2.014 112 K HN 0.826 nan 8.250 nan 0.000 0.322 113 P HA 0.207 nan 4.420 nan 0.000 0.290 113 P C -0.141 177.120 177.300 -0.064 0.000 1.276 113 P CA -0.502 62.461 63.100 -0.228 0.000 0.808 113 P CB 0.432 31.958 31.700 -0.289 0.000 0.966 114 W N 2.746 124.009 121.300 -0.063 0.000 2.332 114 W HA 0.479 5.139 4.660 0.000 0.000 0.351 114 W C -1.418 175.069 176.519 -0.054 0.000 1.195 114 W CA -0.664 56.697 57.345 0.025 0.000 1.334 114 W CB -0.289 29.151 29.460 -0.033 0.000 1.206 114 W HN 0.294 nan 8.180 nan 0.000 0.637 115 Y N 0.082 120.578 120.300 0.326 0.000 2.492 115 Y HA 0.291 4.841 4.550 0.000 0.000 0.346 115 Y C -0.184 175.892 175.900 0.294 0.000 0.997 115 Y CA -1.168 57.075 58.100 0.238 0.000 1.025 115 Y CB 2.155 40.687 38.460 0.119 0.000 1.263 115 Y HN 0.273 nan 8.280 nan 0.000 0.454 116 E N 4.077 124.539 120.200 0.437 0.000 2.432 116 E HA 0.265 4.615 4.350 0.000 0.000 0.272 116 E C -3.108 173.658 176.600 0.276 0.000 0.937 116 E CA -1.772 54.831 56.400 0.338 0.000 0.812 116 E CB 2.422 32.315 29.700 0.322 0.000 1.377 116 E HN 0.265 nan 8.360 nan 0.000 0.399 117 P HA 0.549 nan 4.420 nan 0.000 0.287 117 P C -0.252 177.122 177.300 0.124 0.000 1.270 117 P CA -0.617 62.545 63.100 0.104 0.000 0.844 117 P CB 1.735 33.508 31.700 0.121 0.000 1.068 118 I N 1.683 122.306 120.570 0.088 0.000 2.647 118 I HA 0.398 4.569 4.170 0.000 0.000 0.295 118 I C -1.037 175.206 176.117 0.210 0.000 1.078 118 I CA -0.997 60.404 61.300 0.167 0.000 1.048 118 I CB 2.435 40.557 38.000 0.202 0.000 1.239 118 I HN 0.331 nan 8.210 nan 0.000 0.421 119 Y N 5.877 126.246 120.300 0.115 0.000 2.462 119 Y HA 0.730 5.280 4.550 0.001 0.000 0.346 119 Y C -1.745 174.240 175.900 0.142 0.000 0.976 119 Y CA -0.817 57.356 58.100 0.122 0.000 1.044 119 Y CB 1.591 40.126 38.460 0.125 0.000 1.230 119 Y HN 0.348 nan 8.280 nan 0.000 0.455 120 L N 4.691 125.768 121.223 -0.244 0.000 2.409 120 L HA 0.824 5.164 4.340 0.000 0.000 0.272 120 L C -0.377 176.412 176.870 -0.136 0.000 0.980 120 L CA -0.392 54.387 54.840 -0.102 0.000 0.826 120 L CB 2.167 44.121 42.059 -0.175 0.000 1.268 120 L HN 0.786 nan 8.230 nan 0.000 0.407 121 G N 0.924 109.788 108.800 0.107 0.000 2.701 121 G HA2 0.765 4.725 3.960 0.000 0.000 0.300 121 G HA3 0.765 4.725 3.960 0.000 0.000 0.300 121 G C -1.078 173.958 174.900 0.227 0.000 1.410 121 G CA -0.252 44.973 45.100 0.209 0.000 1.014 121 G HN 0.829 nan 8.290 nan 0.000 0.509 122 G N -1.038 107.921 108.800 0.266 0.000 2.576 122 G HA2 0.594 4.554 3.960 0.000 0.000 0.290 122 G HA3 0.594 4.554 3.960 0.000 0.000 0.290 122 G C -1.746 173.233 174.900 0.131 0.000 1.442 122 G CA -0.482 44.728 45.100 0.182 0.000 0.792 122 G HN 1.050 nan 8.290 nan 0.000 0.491 123 V N 0.871 120.679 119.914 -0.177 0.000 2.357 123 V HA 0.689 4.809 4.120 0.000 0.000 0.284 123 V C -0.912 174.986 176.094 -0.327 0.000 1.018 123 V CA -0.359 61.885 62.300 -0.094 0.000 0.841 123 V CB 0.273 32.046 31.823 -0.084 0.000 0.991 123 V HN 0.522 nan 8.190 nan 0.000 0.437 124 F N 2.036 122.053 119.950 0.111 0.000 2.603 124 F HA 0.564 5.091 4.527 0.001 0.000 0.317 124 F C 0.117 175.998 175.800 0.134 0.000 1.066 124 F CA -0.807 57.254 58.000 0.102 0.000 0.941 124 F CB 2.158 41.211 39.000 0.089 0.000 1.291 124 F HN 0.342 nan 8.300 nan 0.000 0.472 125 Q N 2.483 122.470 119.800 0.313 0.000 2.278 125 Q HA 0.686 5.027 4.340 0.000 0.000 0.257 125 Q C -1.727 174.413 176.000 0.233 0.000 0.928 125 Q CA -0.317 55.622 55.803 0.226 0.000 0.932 125 Q CB 0.917 29.738 28.738 0.138 0.000 1.221 125 Q HN 0.618 nan 8.270 nan 0.000 0.434 126 L N 2.514 123.897 121.223 0.266 0.000 2.370 126 L HA 0.596 4.936 4.340 0.000 0.000 0.266 126 L C -0.350 176.634 176.870 0.190 0.000 1.002 126 L CA -0.995 53.964 54.840 0.199 0.000 0.818 126 L CB 2.217 44.373 42.059 0.162 0.000 1.325 126 L HN 0.652 nan 8.230 nan 0.000 0.418 127 E N 0.407 120.677 120.200 0.117 0.000 2.446 127 E HA 0.329 4.679 4.350 0.000 0.000 0.251 127 E C -0.897 175.753 176.600 0.083 0.000 1.087 127 E CA -0.981 55.478 56.400 0.098 0.000 0.937 127 E CB 1.373 31.115 29.700 0.070 0.000 1.254 127 E HN 0.318 nan 8.360 nan 0.000 0.479 128 K N 0.146 120.587 120.400 0.068 0.000 2.379 128 K HA 0.205 4.525 4.320 0.000 0.000 0.284 128 K C 0.360 176.979 176.600 0.031 0.000 1.044 128 K CA 0.919 57.237 56.287 0.052 0.000 0.974 128 K CB 0.032 32.559 32.500 0.045 0.000 0.962 128 K HN 0.686 nan 8.250 nan 0.000 0.474 129 G N 3.109 111.918 108.800 0.016 0.000 2.194 129 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 129 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 129 G C -0.264 174.631 174.900 -0.007 0.000 0.987 129 G CA 0.018 45.120 45.100 0.003 0.000 0.635 129 G HN 0.696 nan 8.290 nan 0.000 0.520 130 D N 0.682 121.077 120.400 -0.010 0.000 2.368 130 D HA 0.579 5.219 4.640 0.000 0.000 0.240 130 D C 1.083 177.353 176.300 -0.051 0.000 1.169 130 D CA 0.334 54.320 54.000 -0.023 0.000 0.906 130 D CB 0.467 41.257 40.800 -0.017 0.000 1.187 130 D HN 0.468 nan 8.370 nan 0.000 0.435 131 R N 0.502 120.972 120.500 -0.050 0.000 2.837 131 R HA 0.728 5.068 4.340 0.000 0.000 0.271 131 R C -0.699 175.573 176.300 -0.046 0.000 0.993 131 R CA -0.863 55.207 56.100 -0.050 0.000 0.931 131 R CB 1.528 31.811 30.300 -0.029 0.000 1.206 131 R HN 0.283 nan 8.270 nan 0.000 0.474 132 L N 0.011 121.226 121.223 -0.013 0.000 2.303 132 L HA 0.670 5.010 4.340 0.000 0.000 0.256 132 L C -0.762 176.199 176.870 0.151 0.000 1.034 132 L CA -0.908 53.960 54.840 0.046 0.000 0.832 132 L CB 2.482 44.598 42.059 0.096 0.000 1.403 132 L HN 0.815 nan 8.230 nan 0.000 0.419 133 S N -0.218 115.530 115.700 0.080 0.000 2.561 133 S HA 0.656 5.126 4.470 0.000 0.000 0.292 133 S C -1.017 173.417 174.600 -0.277 0.000 1.107 133 S CA -0.696 57.530 58.200 0.044 0.000 0.969 133 S CB 1.203 64.439 63.200 0.059 0.000 1.150 133 S HN 0.833 nan 8.310 nan 0.000 0.451 134 A N 3.274 125.712 122.820 -0.636 0.000 2.269 134 A HA 0.722 5.042 4.320 0.000 0.000 0.302 134 A C 0.274 177.886 177.584 0.046 0.000 1.266 134 A CA -0.462 51.257 52.037 -0.529 0.000 0.894 134 A CB 0.182 18.605 19.000 -0.961 0.000 1.147 134 A HN 0.905 nan 8.150 nan 0.000 0.537 135 E N 2.834 123.059 120.200 0.041 0.000 2.369 135 E HA 0.708 5.058 4.350 0.000 0.000 0.270 135 E C -0.930 175.777 176.600 0.178 0.000 0.909 135 E CA -0.873 55.593 56.400 0.110 0.000 0.775 135 E CB 1.772 31.500 29.700 0.046 0.000 1.270 135 E HN 0.501 nan 8.360 nan 0.000 0.445 136 I N 0.254 120.923 120.570 0.165 0.000 2.846 136 I HA 0.345 4.515 4.170 0.000 0.000 0.307 136 I C 0.339 176.552 176.117 0.160 0.000 1.053 136 I CA -1.174 60.269 61.300 0.239 0.000 1.050 136 I CB 1.348 39.578 38.000 0.383 0.000 1.239 136 I HN 0.767 nan 8.210 nan 0.000 0.439 137 N N 2.570 121.359 118.700 0.148 0.000 2.457 137 N HA -0.059 4.681 4.740 0.000 0.000 0.180 137 N C 0.150 175.686 175.510 0.042 0.000 1.050 137 N CA 0.669 53.758 53.050 0.064 0.000 0.906 137 N CB 0.050 38.554 38.487 0.029 0.000 0.968 137 N HN 0.544 nan 8.380 nan 0.000 0.445 138 R N 0.526 121.073 120.500 0.077 0.000 2.547 138 R HA 0.308 4.648 4.340 0.000 0.000 0.280 138 R C -2.184 174.197 176.300 0.135 0.000 1.630 138 R CA -1.596 54.530 56.100 0.043 0.000 1.470 138 R CB 1.446 31.745 30.300 -0.002 0.000 1.178 138 R HN 0.114 nan 8.270 nan 0.000 0.591 139 P HA -0.087 nan 4.420 nan 0.000 0.234 139 P C 0.664 177.962 177.300 -0.004 0.000 1.167 139 P CA 0.773 63.907 63.100 0.057 0.000 0.763 139 P CB 0.361 32.067 31.700 0.009 0.000 0.835 140 D N -1.503 118.848 120.400 -0.082 0.000 2.194 140 D HA -0.165 4.476 4.640 0.000 0.000 0.204 140 D C 1.227 177.417 176.300 -0.184 0.000 0.964 140 D CA 1.206 55.079 54.000 -0.211 0.000 0.846 140 D CB -0.965 39.607 40.800 -0.380 0.000 0.962 140 D HN 0.185 nan 8.370 nan 0.000 0.490 141 Y N 1.030 121.336 120.300 0.010 0.000 2.517 141 Y HA 0.276 4.826 4.550 0.000 0.000 0.281 141 Y C 1.366 177.327 175.900 0.101 0.000 1.125 141 Y CA -0.583 57.538 58.100 0.035 0.000 1.283 141 Y CB -0.291 38.212 38.460 0.072 0.000 1.042 141 Y HN -0.108 nan 8.280 nan 0.000 0.547 142 L N 1.456 122.825 121.223 0.243 0.000 2.573 142 L HA -0.120 4.221 4.340 0.000 0.000 0.290 142 L C -0.030 176.627 176.870 -0.355 0.000 1.247 142 L CA 0.744 55.559 54.840 -0.041 0.000 0.876 142 L CB 0.245 42.236 42.059 -0.113 0.000 1.123 142 L HN 0.175 nan 8.230 nan 0.000 0.505 143 D N 1.974 122.174 120.400 -0.334 0.000 2.481 143 D HA 0.512 5.152 4.640 0.000 0.000 0.244 143 D C -0.753 175.402 176.300 -0.242 0.000 1.057 143 D CA -0.408 53.373 54.000 -0.366 0.000 0.848 143 D CB 1.056 41.783 40.800 -0.122 0.000 1.388 143 D HN 0.248 nan 8.370 nan 0.000 0.475 144 F N 1.553 121.521 119.950 0.030 0.000 2.470 144 F HA 0.473 5.000 4.527 0.000 0.000 0.383 144 F C -0.235 175.593 175.800 0.046 0.000 1.510 144 F CA -1.320 56.703 58.000 0.040 0.000 1.085 144 F CB -0.456 38.560 39.000 0.026 0.000 1.466 144 F HN 0.277 nan 8.300 nan 0.000 0.517 145 A N 0.680 123.635 122.820 0.225 0.000 3.105 145 A HA 0.374 4.695 4.320 0.000 0.000 0.272 145 A C 1.264 178.938 177.584 0.149 0.000 1.466 145 A CA 0.042 52.175 52.037 0.160 0.000 1.101 145 A CB -0.634 18.434 19.000 0.114 0.000 1.065 145 A HN 0.709 nan 8.150 nan 0.000 0.643 146 E N -0.178 120.136 120.200 0.188 0.000 2.007 146 E HA 0.210 4.560 4.350 0.000 0.000 0.204 146 E C 0.108 176.791 176.600 0.137 0.000 0.933 146 E CA 0.354 56.861 56.400 0.178 0.000 0.924 146 E CB -0.254 29.588 29.700 0.237 0.000 0.868 146 E HN 0.208 nan 8.360 nan 0.000 0.535 147 S N -0.271 115.510 115.700 0.136 0.000 3.715 147 S HA 0.128 4.598 4.470 0.000 0.000 0.677 147 S C 0.357 175.040 174.600 0.138 0.000 0.537 147 S CA 0.630 58.896 58.200 0.110 0.000 1.443 147 S CB -1.315 61.931 63.200 0.077 0.000 0.888 147 S HN 1.371 nan 8.310 nan 0.000 1.014 148 G N 2.570 111.482 108.800 0.186 0.000 2.159 148 G HA2 -0.327 3.633 3.960 0.000 0.000 0.256 148 G HA3 -0.327 3.633 3.960 0.000 0.000 0.256 148 G C 0.484 175.606 174.900 0.371 0.000 0.977 148 G CA 0.851 46.094 45.100 0.238 0.000 0.652 148 G HN 0.710 nan 8.290 nan 0.000 0.531 149 Q N -1.069 118.926 119.800 0.326 0.000 2.302 149 Q HA 0.302 4.642 4.340 0.000 0.000 0.202 149 Q C 0.571 176.743 176.000 0.286 0.000 0.936 149 Q CA 1.205 57.190 55.803 0.302 0.000 0.886 149 Q CB 0.797 29.672 28.738 0.228 0.000 0.986 149 Q HN 0.502 nan 8.270 nan 0.000 0.487 150 V N 1.163 121.281 119.914 0.339 0.000 2.577 150 V HA 0.408 4.528 4.120 0.000 0.000 0.303 150 V C -1.099 175.282 176.094 0.477 0.000 1.042 150 V CA -1.021 61.431 62.300 0.253 0.000 0.872 150 V CB 0.874 32.832 31.823 0.225 0.000 0.998 150 V HN 0.201 nan 8.190 nan 0.000 0.423 151 Y N 3.299 123.790 120.300 0.317 0.000 2.638 151 Y HA 0.885 5.435 4.550 0.000 0.000 0.335 151 Y C -1.780 173.897 175.900 -0.371 0.000 1.155 151 Y CA -1.880 56.249 58.100 0.049 0.000 1.046 151 Y CB 1.814 40.289 38.460 0.027 0.000 1.303 151 Y HN 0.499 nan 8.280 nan 0.000 0.460 152 F N 1.275 120.675 119.950 -0.917 0.000 2.588 152 F HA 0.858 5.385 4.527 0.000 0.000 0.318 152 F C -0.956 174.223 175.800 -1.035 0.000 1.155 152 F CA -1.205 56.117 58.000 -1.131 0.000 0.967 152 F CB 1.884 39.802 39.000 -1.804 0.000 1.236 152 F HN 1.007 nan 8.300 nan 0.000 0.455 153 G N 5.737 113.933 108.800 -1.007 0.000 2.718 153 G HA2 0.674 4.634 3.960 0.000 0.000 0.295 153 G HA3 0.674 4.634 3.960 0.000 0.000 0.295 153 G C -1.980 172.619 174.900 -0.501 0.000 1.421 153 G CA -0.784 43.761 45.100 -0.925 0.000 0.902 153 G HN 0.977 nan 8.290 nan 0.000 0.501 154 I N -1.156 119.299 120.570 -0.191 0.000 2.769 154 I HA 0.906 5.076 4.170 0.000 0.000 0.298 154 I C -1.631 174.594 176.117 0.181 0.000 1.128 154 I CA -1.421 59.896 61.300 0.028 0.000 1.031 154 I CB 2.501 40.396 38.000 -0.176 0.000 1.235 154 I HN 0.524 nan 8.210 nan 0.000 0.423 155 I N 4.299 125.059 120.570 0.317 0.000 2.656 155 I HA 0.813 4.983 4.170 0.000 0.000 0.292 155 I C -0.388 175.923 176.117 0.324 0.000 1.144 155 I CA -0.348 61.117 61.300 0.275 0.000 1.038 155 I CB 1.921 40.035 38.000 0.191 0.000 1.244 155 I HN 0.898 nan 8.210 nan 0.000 0.420 156 A N 7.394 130.337 122.820 0.204 0.000 2.371 156 A HA 0.737 5.057 4.320 0.000 0.000 0.257 156 A C -0.736 176.778 177.584 -0.118 0.000 1.089 156 A CA -0.181 51.748 52.037 -0.180 0.000 0.794 156 A CB 0.280 19.145 19.000 -0.225 0.000 1.029 156 A HN 0.802 nan 8.150 nan 0.000 0.488 157 L N 0.000 121.110 121.223 -0.188 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 157 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502