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 2gi7_1_B DATA FIRST_RESID 0 DATA SEQUENCE GQSGPLPKPS LQALPSSLVP LEKPVTLRcQ GPPGVDLYRL EKLSSSRYQD DATA SEQUENCE QAVLFIPAMK RSLAGRYRcS YQNGSLWSLP SDQLELVATG VFAKPSLSAX DATA SEQUENCE XXXXXXXXGD VTLQcQTRYG FDQFALYKEG XXXXXXXXER WYRASFPIIT DATA SEQUENCE VTAAHSGTYR cYSFSSRDPY LWSAPSDPLE LVVT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.034 3.960 0.123 0.000 0.244 0 G C 0.000 174.899 174.900 -0.001 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 1 Q N 1.185 120.984 119.800 -0.001 0.000 2.186 1 Q HA 0.501 4.914 4.340 0.123 0.000 0.241 1 Q C 0.478 176.477 176.000 -0.001 0.000 0.849 1 Q CA -0.094 55.709 55.803 -0.001 0.000 1.053 1 Q CB 1.007 29.745 28.738 -0.000 0.000 1.146 1 Q HN 0.252 nan 8.270 nan 0.000 0.475 2 S N 0.647 116.346 115.700 -0.002 0.000 2.962 2 S HA 0.352 4.896 4.470 0.123 0.000 0.320 2 S C 0.546 175.144 174.600 -0.003 0.000 1.186 2 S CA -0.097 58.101 58.200 -0.003 0.000 1.180 2 S CB -0.638 62.559 63.200 -0.006 0.000 1.491 2 S HN 0.523 nan 8.310 nan 0.000 0.556 3 G N 4.603 113.402 108.800 -0.002 0.000 2.588 3 G HA2 0.382 4.416 3.960 0.123 0.000 0.278 3 G HA3 0.382 4.416 3.960 0.123 0.000 0.278 3 G C -2.354 172.543 174.900 -0.005 0.000 1.307 3 G CA -1.137 43.962 45.100 -0.002 0.000 1.016 3 G HN 0.532 nan 8.290 nan 0.000 0.503 4 P HA 0.082 nan 4.420 nan 0.000 0.265 4 P C 0.195 177.478 177.300 -0.028 0.000 1.193 4 P CA 0.011 63.101 63.100 -0.017 0.000 0.765 4 P CB 0.655 32.346 31.700 -0.016 0.000 0.823 5 L N 4.922 126.111 121.223 -0.057 0.000 2.483 5 L HA 0.107 4.521 4.340 0.123 0.000 0.275 5 L C -1.488 175.365 176.870 -0.028 0.000 1.220 5 L CA -1.702 53.115 54.840 -0.039 0.000 0.833 5 L CB -0.592 41.425 42.059 -0.070 0.000 1.102 5 L HN 0.287 nan 8.230 nan 0.000 0.490 6 P HA -0.021 nan 4.420 nan 0.000 0.264 6 P C -0.997 176.375 177.300 0.120 0.000 1.193 6 P CA -0.206 62.942 63.100 0.079 0.000 0.763 6 P CB 0.229 31.988 31.700 0.097 0.000 0.810 7 K N 5.583 126.030 120.400 0.078 0.000 2.485 7 K HA 0.170 4.563 4.320 0.123 0.000 0.277 7 K C -2.073 174.653 176.600 0.209 0.000 0.990 7 K CA -1.219 55.129 56.287 0.101 0.000 0.994 7 K CB -0.517 32.019 32.500 0.060 0.000 0.906 7 K HN 0.333 nan 8.250 nan 0.000 0.488 8 P HA 0.029 nan 4.420 nan 0.000 0.293 8 P C -0.841 176.558 177.300 0.164 0.000 1.304 8 P CA -0.660 62.621 63.100 0.302 0.000 0.767 8 P CB 0.942 32.922 31.700 0.466 0.000 1.247 9 S N -0.511 115.262 115.700 0.121 0.000 2.608 9 S HA 0.631 5.175 4.470 0.123 0.000 0.291 9 S C -0.600 174.028 174.600 0.047 0.000 1.146 9 S CA -0.659 57.578 58.200 0.062 0.000 1.043 9 S CB 0.892 64.111 63.200 0.032 0.000 1.037 9 S HN 0.411 nan 8.310 nan 0.000 0.520 10 L N 2.387 123.619 121.223 0.015 0.000 2.504 10 L HA 0.466 4.879 4.340 0.123 0.000 0.265 10 L C -0.749 176.092 176.870 -0.048 0.000 0.975 10 L CA -0.194 54.639 54.840 -0.011 0.000 0.864 10 L CB 1.401 43.465 42.059 0.008 0.000 1.212 10 L HN 1.028 nan 8.230 nan 0.000 0.416 11 Q N 3.965 123.724 119.800 -0.069 0.000 2.458 11 Q HA 0.975 5.389 4.340 0.123 0.000 0.282 11 Q C -1.337 174.594 176.000 -0.115 0.000 1.106 11 Q CA -1.142 54.608 55.803 -0.088 0.000 0.814 11 Q CB 2.379 31.075 28.738 -0.070 0.000 1.425 11 Q HN 0.715 nan 8.270 nan 0.000 0.437 12 A N 2.042 124.784 122.820 -0.129 0.000 2.318 12 A HA 0.669 5.062 4.320 0.123 0.000 0.317 12 A C -0.959 176.561 177.584 -0.106 0.000 1.159 12 A CA -0.788 51.164 52.037 -0.142 0.000 0.799 12 A CB 0.646 19.531 19.000 -0.192 0.000 1.194 12 A HN 0.641 nan 8.150 nan 0.000 0.479 13 L N 4.137 125.311 121.223 -0.081 0.000 2.346 13 L HA 0.512 4.926 4.340 0.123 0.000 0.274 13 L C -1.506 175.342 176.870 -0.036 0.000 1.007 13 L CA -1.873 52.933 54.840 -0.057 0.000 0.818 13 L CB 2.606 44.634 42.059 -0.051 0.000 1.284 13 L HN 0.566 nan 8.230 nan 0.000 0.424 14 P HA 0.008 nan 4.420 nan 0.000 0.245 14 P C 0.167 177.438 177.300 -0.048 0.000 1.206 14 P CA 0.474 63.554 63.100 -0.033 0.000 0.781 14 P CB 0.925 32.616 31.700 -0.016 0.000 0.994 15 S N -2.092 113.564 115.700 -0.073 0.000 2.587 15 S HA 0.387 4.931 4.470 0.123 0.000 0.269 15 S C 0.691 175.193 174.600 -0.163 0.000 1.154 15 S CA -0.339 57.798 58.200 -0.105 0.000 0.824 15 S CB 0.895 64.044 63.200 -0.084 0.000 1.118 15 S HN -0.195 nan 8.310 nan 0.000 0.462 16 S N 1.085 116.656 115.700 -0.216 0.000 2.446 16 S HA 0.248 4.792 4.470 0.123 0.000 0.225 16 S C 0.380 174.761 174.600 -0.364 0.000 1.016 16 S CA 0.284 58.310 58.200 -0.289 0.000 0.943 16 S CB -0.142 62.864 63.200 -0.323 0.000 0.786 16 S HN 0.543 nan 8.310 nan 0.000 0.508 17 L N 3.488 124.493 121.223 -0.364 0.000 2.312 17 L HA 0.337 4.751 4.340 0.123 0.000 0.287 17 L C -0.705 176.011 176.870 -0.255 0.000 1.091 17 L CA 0.261 54.848 54.840 -0.422 0.000 0.846 17 L CB 0.254 42.082 42.059 -0.385 0.000 1.219 17 L HN 0.009 nan 8.230 nan 0.000 0.439 18 V N 5.895 125.655 119.914 -0.258 0.000 2.350 18 V HA 0.383 4.576 4.120 0.123 0.000 0.285 18 V C -2.026 173.997 176.094 -0.119 0.000 1.014 18 V CA -1.699 60.505 62.300 -0.161 0.000 0.831 18 V CB 1.642 33.364 31.823 -0.168 0.000 1.000 18 V HN 0.541 nan 8.190 nan 0.000 0.433 19 P HA 0.212 nan 4.420 nan 0.000 0.271 19 P C -0.007 177.270 177.300 -0.038 0.000 1.218 19 P CA -0.272 62.823 63.100 -0.010 0.000 0.780 19 P CB 1.045 32.772 31.700 0.045 0.000 0.901 20 L N 2.538 123.737 121.223 -0.040 0.000 2.554 20 L HA -0.111 4.303 4.340 0.123 0.000 0.293 20 L C 1.348 178.194 176.870 -0.041 0.000 1.252 20 L CA 0.628 55.435 54.840 -0.054 0.000 0.862 20 L CB -0.515 41.512 42.059 -0.053 0.000 1.113 20 L HN 0.532 nan 8.230 nan 0.000 0.510 21 E N -0.689 119.479 120.200 -0.054 0.000 3.799 21 E HA -0.189 4.234 4.350 0.123 0.000 0.320 21 E C -0.228 176.345 176.600 -0.046 0.000 0.760 21 E CA 1.221 57.593 56.400 -0.048 0.000 1.153 21 E CB -0.905 28.778 29.700 -0.028 0.000 1.589 21 E HN 0.507 nan 8.360 nan 0.000 0.448 22 K N 0.616 120.987 120.400 -0.049 0.000 2.095 22 K HA 0.414 4.807 4.320 0.123 0.000 0.252 22 K C -2.206 174.356 176.600 -0.064 0.000 0.977 22 K CA -1.832 54.432 56.287 -0.037 0.000 0.900 22 K CB 1.180 33.667 32.500 -0.022 0.000 1.060 22 K HN -0.056 nan 8.250 nan 0.000 0.449 23 P HA 0.231 nan 4.420 nan 0.000 0.281 23 P C -0.882 176.411 177.300 -0.013 0.000 1.249 23 P CA -0.429 62.655 63.100 -0.026 0.000 0.810 23 P CB 1.378 33.152 31.700 0.123 0.000 1.008 24 V N 1.821 121.718 119.914 -0.028 0.000 2.891 24 V HA 0.397 4.590 4.120 0.123 0.000 0.304 24 V C -1.186 174.942 176.094 0.056 0.000 1.171 24 V CA -0.216 62.069 62.300 -0.024 0.000 0.943 24 V CB 2.482 34.228 31.823 -0.127 0.000 1.037 24 V HN 0.574 nan 8.190 nan 0.000 0.427 25 T N 7.718 122.311 114.554 0.065 0.000 2.786 25 T HA 0.646 5.069 4.350 0.123 0.000 0.283 25 T C -0.843 173.827 174.700 -0.050 0.000 0.992 25 T CA -0.251 61.901 62.100 0.087 0.000 0.954 25 T CB 1.113 70.018 68.868 0.062 0.000 0.934 25 T HN 0.424 nan 8.240 nan 0.000 0.440 26 L N 3.657 124.826 121.223 -0.089 0.000 2.272 26 L HA 0.546 4.960 4.340 0.123 0.000 0.289 26 L C 0.432 177.236 176.870 -0.110 0.000 1.032 26 L CA -0.195 54.554 54.840 -0.152 0.000 0.810 26 L CB 0.900 42.803 42.059 -0.261 0.000 1.205 26 L HN 0.437 nan 8.230 nan 0.000 0.422 27 R N 2.988 123.423 120.500 -0.108 0.000 2.393 27 R HA 0.506 4.919 4.340 0.123 0.000 0.315 27 R C -1.295 174.940 176.300 -0.108 0.000 0.952 27 R CA -0.452 55.579 56.100 -0.114 0.000 0.842 27 R CB 1.318 31.555 30.300 -0.105 0.000 1.163 27 R HN 0.717 nan 8.270 nan 0.000 0.450 28 c N 4.300 122.810 118.600 -0.149 0.000 2.307 28 c HA 0.460 5.104 4.570 0.123 0.000 0.340 28 c C -0.651 173.342 174.090 -0.163 0.000 1.275 28 c CA -0.216 56.055 56.329 -0.097 0.000 1.811 28 c CB 0.900 43.377 42.510 -0.054 0.000 2.372 28 c HN 0.869 nan 8.230 nan 0.000 0.531 29 Q N 3.508 123.316 119.800 0.013 0.000 2.292 29 Q HA 0.673 5.086 4.340 0.123 0.000 0.270 29 Q C -0.302 175.779 176.000 0.135 0.000 1.024 29 Q CA -0.002 55.829 55.803 0.046 0.000 0.768 29 Q CB 1.688 30.421 28.738 -0.009 0.000 1.250 29 Q HN 0.997 nan 8.270 nan 0.000 0.447 30 G N 3.038 111.924 108.800 0.144 0.000 2.735 30 G HA2 0.750 4.783 3.960 0.123 0.000 0.301 30 G HA3 0.750 4.783 3.960 0.123 0.000 0.301 30 G C -2.496 172.284 174.900 -0.200 0.000 1.279 30 G CA -1.466 43.523 45.100 -0.186 0.000 1.019 30 G HN 0.632 nan 8.290 nan 0.000 0.497 31 P HA 0.270 nan 4.420 nan 0.000 0.275 31 P C -2.517 174.676 177.300 -0.178 0.000 1.266 31 P CA -0.960 62.048 63.100 -0.154 0.000 0.793 31 P CB 0.294 31.931 31.700 -0.105 0.000 1.074 32 P HA 0.093 nan 4.420 nan 0.000 0.268 32 P C 0.630 177.858 177.300 -0.121 0.000 1.205 32 P CA 0.640 63.683 63.100 -0.095 0.000 0.771 32 P CB 0.103 31.767 31.700 -0.059 0.000 0.858 33 G N 0.886 109.611 108.800 -0.125 0.000 2.175 33 G HA2 -0.148 3.885 3.960 0.123 0.000 0.182 33 G HA3 -0.148 3.885 3.960 0.123 0.000 0.182 33 G C -0.169 174.624 174.900 -0.178 0.000 1.003 33 G CA -0.292 44.734 45.100 -0.125 0.000 0.666 33 G HN 0.515 nan 8.290 nan 0.000 0.506 34 V N 1.351 121.104 119.914 -0.268 0.000 2.637 34 V HA 0.314 4.507 4.120 0.123 0.000 0.296 34 V C 0.974 176.917 176.094 -0.251 0.000 1.046 34 V CA 0.577 62.646 62.300 -0.385 0.000 1.066 34 V CB 1.461 32.825 31.823 -0.765 0.000 0.968 34 V HN 0.249 nan 8.190 nan 0.000 0.483 35 D N 2.441 122.702 120.400 -0.231 0.000 2.380 35 D HA 0.222 4.936 4.640 0.123 0.000 0.212 35 D C -0.010 176.204 176.300 -0.143 0.000 1.021 35 D CA 0.515 54.419 54.000 -0.159 0.000 0.884 35 D CB 1.024 41.730 40.800 -0.157 0.000 1.001 35 D HN 0.334 nan 8.370 nan 0.000 0.506 36 L N 0.169 121.261 121.223 -0.218 0.000 2.526 36 L HA 0.347 4.761 4.340 0.123 0.000 0.263 36 L C -1.956 174.850 176.870 -0.107 0.000 0.943 36 L CA -0.744 54.029 54.840 -0.111 0.000 0.859 36 L CB 1.829 43.821 42.059 -0.112 0.000 1.313 36 L HN -0.268 nan 8.230 nan 0.000 0.406 37 Y N 3.274 123.645 120.300 0.119 0.000 2.534 37 Y HA 0.798 5.421 4.550 0.122 0.000 0.329 37 Y C -0.097 175.940 175.900 0.228 0.000 1.154 37 Y CA -0.408 57.803 58.100 0.184 0.000 1.192 37 Y CB 1.829 40.361 38.460 0.121 0.000 1.275 37 Y HN 0.606 nan 8.280 nan 0.000 0.491 38 R N 2.685 123.450 120.500 0.442 0.000 2.549 38 R HA 0.462 4.875 4.340 0.123 0.000 0.291 38 R C -2.541 173.890 176.300 0.217 0.000 1.164 38 R CA -0.685 55.580 56.100 0.275 0.000 0.973 38 R CB 0.833 31.201 30.300 0.114 0.000 1.210 38 R HN 0.611 nan 8.270 nan 0.000 0.422 39 L N 2.858 124.210 121.223 0.214 0.000 2.307 39 L HA 0.603 5.016 4.340 0.123 0.000 0.284 39 L C -0.978 176.014 176.870 0.203 0.000 1.023 39 L CA 0.023 54.972 54.840 0.182 0.000 0.810 39 L CB 1.670 43.817 42.059 0.147 0.000 1.231 39 L HN 0.778 nan 8.230 nan 0.000 0.423 40 E N 3.394 123.694 120.200 0.167 0.000 2.340 40 E HA 0.321 4.745 4.350 0.123 0.000 0.273 40 E C -1.545 175.040 176.600 -0.025 0.000 0.891 40 E CA -0.874 55.596 56.400 0.116 0.000 0.757 40 E CB 1.789 31.544 29.700 0.090 0.000 1.231 40 E HN 0.606 nan 8.360 nan 0.000 0.439 41 K N 5.044 125.326 120.400 -0.197 0.000 2.264 41 K HA 0.244 4.637 4.320 0.123 0.000 0.277 41 K C 1.024 177.418 176.600 -0.343 0.000 1.067 41 K CA -0.262 55.652 56.287 -0.622 0.000 0.900 41 K CB 0.556 32.652 32.500 -0.673 0.000 1.124 41 K HN 0.614 nan 8.250 nan 0.000 0.469 42 L N 2.342 123.375 121.223 -0.316 0.000 2.129 42 L HA -0.239 4.175 4.340 0.123 0.000 0.212 42 L C 2.189 178.976 176.870 -0.139 0.000 1.087 42 L CA 1.543 56.277 54.840 -0.176 0.000 0.757 42 L CB -0.611 41.363 42.059 -0.142 0.000 0.896 42 L HN 0.718 nan 8.230 nan 0.000 0.434 43 S N -1.182 114.416 115.700 -0.171 0.000 2.428 43 S HA -0.109 4.434 4.470 0.123 0.000 0.230 43 S C 1.936 176.484 174.600 -0.087 0.000 1.014 43 S CA 0.916 59.052 58.200 -0.106 0.000 0.957 43 S CB -0.156 62.984 63.200 -0.101 0.000 0.784 43 S HN 0.539 nan 8.310 nan 0.000 0.499 44 S N -0.340 115.295 115.700 -0.108 0.000 2.526 44 S HA 0.307 4.850 4.470 0.123 0.000 0.220 44 S C 0.715 175.277 174.600 -0.062 0.000 1.017 44 S CA 0.379 58.531 58.200 -0.080 0.000 0.930 44 S CB -0.274 62.873 63.200 -0.088 0.000 0.856 44 S HN 0.473 nan 8.310 nan 0.000 0.497 45 S N 1.097 116.761 115.700 -0.060 0.000 3.635 45 S HA -0.154 4.389 4.470 0.123 0.000 0.328 45 S C 0.053 174.655 174.600 0.002 0.000 1.135 45 S CA 0.757 58.946 58.200 -0.017 0.000 0.942 45 S CB -1.419 61.773 63.200 -0.013 0.000 0.930 45 S HN 0.807 nan 8.310 nan 0.000 0.512 46 R N 1.232 121.711 120.500 -0.035 0.000 2.265 46 R HA 0.513 4.926 4.340 0.123 0.000 0.328 46 R C -0.431 175.856 176.300 -0.023 0.000 0.969 46 R CA -0.451 55.598 56.100 -0.086 0.000 0.832 46 R CB 0.604 30.846 30.300 -0.097 0.000 1.139 46 R HN 0.388 nan 8.270 nan 0.000 0.457 47 Y N 1.406 121.694 120.300 -0.021 0.000 2.621 47 Y HA 0.501 5.124 4.550 0.122 0.000 0.334 47 Y C -0.824 175.094 175.900 0.029 0.000 1.074 47 Y CA -1.125 56.977 58.100 0.005 0.000 1.149 47 Y CB 1.012 39.469 38.460 -0.004 0.000 1.302 47 Y HN 0.586 nan 8.280 nan 0.000 0.501 48 Q N -0.365 119.623 119.800 0.313 0.000 2.458 48 Q HA 0.458 4.871 4.340 0.123 0.000 0.282 48 Q C -1.216 174.983 176.000 0.331 0.000 1.106 48 Q CA -0.896 55.039 55.803 0.219 0.000 0.814 48 Q CB 2.527 31.342 28.738 0.129 0.000 1.425 48 Q HN 0.698 nan 8.270 nan 0.000 0.437 49 D N 0.395 120.946 120.400 0.252 0.000 2.349 49 D HA 0.060 4.773 4.640 0.123 0.000 0.214 49 D C -0.496 175.933 176.300 0.215 0.000 1.063 49 D CA 0.410 54.564 54.000 0.257 0.000 0.847 49 D CB 0.614 41.545 40.800 0.219 0.000 0.933 49 D HN 0.382 nan 8.370 nan 0.000 0.513 50 Q N -0.268 119.629 119.800 0.161 0.000 2.235 50 Q HA 0.553 4.967 4.340 0.123 0.000 0.256 50 Q C 0.734 176.758 176.000 0.039 0.000 0.951 50 Q CA -0.431 55.431 55.803 0.099 0.000 0.890 50 Q CB 1.745 30.517 28.738 0.057 0.000 1.279 50 Q HN -0.083 nan 8.270 nan 0.000 0.444 51 A N 1.633 124.381 122.820 -0.120 0.000 2.066 51 A HA 0.108 4.502 4.320 0.123 0.000 0.218 51 A C 0.302 177.758 177.584 -0.213 0.000 1.157 51 A CA 0.588 52.394 52.037 -0.385 0.000 0.670 51 A CB 0.404 18.826 19.000 -0.964 0.000 0.804 51 A HN 0.415 nan 8.150 nan 0.000 0.453 52 V N 0.515 120.357 119.914 -0.120 0.000 2.448 52 V HA 0.461 4.654 4.120 0.123 0.000 0.295 52 V C -0.901 175.186 176.094 -0.012 0.000 1.025 52 V CA -0.609 61.647 62.300 -0.074 0.000 0.859 52 V CB 1.502 33.280 31.823 -0.075 0.000 0.988 52 V HN 0.360 nan 8.190 nan 0.000 0.431 53 L N 6.327 127.545 121.223 -0.009 0.000 2.318 53 L HA 0.616 5.029 4.340 0.123 0.000 0.277 53 L C -1.113 175.791 176.870 0.057 0.000 1.008 53 L CA -0.239 54.610 54.840 0.015 0.000 0.846 53 L CB 0.981 43.027 42.059 -0.022 0.000 1.220 53 L HN 0.525 nan 8.230 nan 0.000 0.423 54 F N 6.487 126.393 119.950 -0.074 0.000 2.405 54 F HA 0.592 5.193 4.527 0.122 0.000 0.355 54 F C -0.515 175.243 175.800 -0.069 0.000 1.121 54 F CA -1.124 56.830 58.000 -0.077 0.000 1.112 54 F CB 0.799 39.762 39.000 -0.061 0.000 1.126 54 F HN 0.380 nan 8.300 nan 0.000 0.481 55 I N 10.043 130.246 120.570 -0.612 0.000 2.371 55 I HA 0.232 4.476 4.170 0.123 0.000 0.282 55 I C -1.518 174.035 176.117 -0.940 0.000 1.031 55 I CA -1.822 59.107 61.300 -0.618 0.000 1.180 55 I CB 1.589 39.398 38.000 -0.318 0.000 1.336 55 I HN 0.484 nan 8.210 nan 0.000 0.467 56 P HA -0.124 nan 4.420 nan 0.000 0.215 56 P C 0.362 177.475 177.300 -0.312 0.000 1.153 56 P CA 1.020 63.676 63.100 -0.740 0.000 0.853 56 P CB 0.491 31.934 31.700 -0.427 0.000 0.788 57 A N -0.063 122.605 122.820 -0.253 0.000 2.363 57 A HA 0.567 4.961 4.320 0.123 0.000 0.296 57 A C -0.189 177.308 177.584 -0.146 0.000 1.237 57 A CA -0.696 51.250 52.037 -0.150 0.000 0.773 57 A CB 0.253 19.192 19.000 -0.103 0.000 1.153 57 A HN -0.007 nan 8.150 nan 0.000 0.473 58 M N 3.292 122.812 119.600 -0.133 0.000 2.284 58 M HA 0.183 4.736 4.480 0.123 0.000 0.351 58 M C -0.274 175.965 176.300 -0.101 0.000 1.443 58 M CA 0.737 55.962 55.300 -0.125 0.000 1.031 58 M CB -0.145 32.382 32.600 -0.122 0.000 1.893 58 M HN 0.507 nan 8.290 nan 0.000 0.456 59 K N 4.730 125.073 120.400 -0.094 0.000 2.295 59 K HA 0.423 4.817 4.320 0.123 0.000 0.239 59 K C 0.625 177.181 176.600 -0.073 0.000 0.991 59 K CA -0.673 55.568 56.287 -0.077 0.000 0.845 59 K CB 0.926 33.387 32.500 -0.066 0.000 1.197 59 K HN 0.667 nan 8.250 nan 0.000 0.441 60 R N 0.249 120.707 120.500 -0.069 0.000 2.120 60 R HA -0.102 4.312 4.340 0.123 0.000 0.234 60 R C 1.815 178.092 176.300 -0.039 0.000 1.123 60 R CA 1.836 57.897 56.100 -0.065 0.000 0.975 60 R CB -0.128 30.132 30.300 -0.067 0.000 0.866 60 R HN 0.708 nan 8.270 nan 0.000 0.446 61 S N 0.404 116.084 115.700 -0.034 0.000 2.515 61 S HA 0.015 4.558 4.470 0.123 0.000 0.231 61 S C 1.700 176.288 174.600 -0.021 0.000 0.987 61 S CA 0.596 58.782 58.200 -0.025 0.000 0.936 61 S CB -0.047 63.138 63.200 -0.025 0.000 0.766 61 S HN 0.226 nan 8.310 nan 0.000 0.528 62 L N 0.955 122.167 121.223 -0.018 0.000 2.607 62 L HA 0.421 4.834 4.340 0.123 0.000 0.228 62 L C 1.154 178.059 176.870 0.057 0.000 1.123 62 L CA -0.161 54.696 54.840 0.028 0.000 0.890 62 L CB -0.264 41.791 42.059 -0.008 0.000 1.103 62 L HN 0.316 nan 8.230 nan 0.000 0.468 63 A N 0.121 122.935 122.820 -0.009 0.000 2.340 63 A HA 0.677 5.071 4.320 0.123 0.000 0.268 63 A C 0.568 178.121 177.584 -0.052 0.000 1.100 63 A CA 0.564 52.577 52.037 -0.041 0.000 0.803 63 A CB 0.446 19.412 19.000 -0.057 0.000 1.043 63 A HN 0.306 nan 8.150 nan 0.000 0.488 64 G N 0.863 109.546 108.800 -0.194 0.000 2.340 64 G HA2 0.276 4.309 3.960 0.123 0.000 0.282 64 G HA3 0.276 4.309 3.960 0.123 0.000 0.282 64 G C -1.053 173.525 174.900 -0.537 0.000 1.312 64 G CA -1.049 43.781 45.100 -0.450 0.000 0.942 64 G HN 0.835 nan 8.290 nan 0.000 0.495 65 R N -0.540 119.647 120.500 -0.521 0.000 2.349 65 R HA 0.634 5.048 4.340 0.123 0.000 0.299 65 R C -1.253 174.893 176.300 -0.257 0.000 1.027 65 R CA -0.273 55.634 56.100 -0.323 0.000 0.958 65 R CB 0.984 31.144 30.300 -0.234 0.000 1.047 65 R HN 0.469 nan 8.270 nan 0.000 0.468 66 Y N 0.616 120.810 120.300 -0.176 0.000 2.512 66 Y HA 0.528 5.150 4.550 0.120 0.000 0.348 66 Y C 0.183 176.036 175.900 -0.078 0.000 0.990 66 Y CA -0.920 57.114 58.100 -0.111 0.000 1.033 66 Y CB 2.166 40.562 38.460 -0.107 0.000 1.259 66 Y HN 0.334 nan 8.280 nan 0.000 0.461 67 R N 0.856 121.418 120.500 0.103 0.000 2.774 67 R HA 0.846 5.259 4.340 0.123 0.000 0.272 67 R C -1.668 174.681 176.300 0.081 0.000 1.000 67 R CA -0.770 55.367 56.100 0.060 0.000 0.906 67 R CB 2.207 32.513 30.300 0.009 0.000 1.227 67 R HN 0.903 nan 8.270 nan 0.000 0.468 68 c N -0.960 117.692 118.600 0.087 0.000 3.086 68 c HA 0.912 5.556 4.570 0.123 0.000 0.311 68 c C -0.579 173.600 174.090 0.148 0.000 1.260 68 c CA -0.573 55.834 56.329 0.131 0.000 1.426 68 c CB 1.765 44.375 42.510 0.167 0.000 1.826 68 c HN 0.763 nan 8.230 nan 0.000 0.474 69 S N 0.030 115.850 115.700 0.199 0.000 2.685 69 S HA 0.954 5.497 4.470 0.123 0.000 0.282 69 S C -1.505 173.334 174.600 0.399 0.000 1.159 69 S CA -0.481 57.841 58.200 0.203 0.000 0.833 69 S CB 1.657 64.906 63.200 0.083 0.000 1.151 69 S HN 1.443 nan 8.310 nan 0.000 0.485 70 Y N -0.426 120.046 120.300 0.286 0.000 2.625 70 Y HA 0.763 5.386 4.550 0.122 0.000 0.338 70 Y C -1.082 174.642 175.900 -0.294 0.000 1.123 70 Y CA -0.998 57.090 58.100 -0.020 0.000 1.046 70 Y CB 1.143 39.388 38.460 -0.359 0.000 1.299 70 Y HN 0.638 nan 8.280 nan 0.000 0.464 71 Q N 2.139 121.599 119.800 -0.567 0.000 2.340 71 Q HA 0.414 4.827 4.340 0.123 0.000 0.268 71 Q C -1.898 173.876 176.000 -0.377 0.000 1.031 71 Q CA -0.752 54.510 55.803 -0.901 0.000 0.804 71 Q CB 1.729 29.396 28.738 -1.784 0.000 1.286 71 Q HN 0.942 nan 8.270 nan 0.000 0.448 72 N N 3.055 121.607 118.700 -0.247 0.000 2.448 72 N HA 0.497 5.311 4.740 0.123 0.000 0.279 72 N C 0.013 175.427 175.510 -0.161 0.000 1.025 72 N CA 0.468 53.436 53.050 -0.137 0.000 0.898 72 N CB 1.104 39.584 38.487 -0.010 0.000 1.303 72 N HN 0.927 nan 8.380 nan 0.000 0.495 73 G N 2.094 110.801 108.800 -0.154 0.000 2.531 73 G HA2 -0.326 3.707 3.960 0.123 0.000 0.274 73 G HA3 -0.326 3.707 3.960 0.123 0.000 0.274 73 G C 0.358 175.160 174.900 -0.163 0.000 1.159 73 G CA 0.314 45.339 45.100 -0.125 0.000 0.969 73 G HN 0.872 nan 8.290 nan 0.000 0.554 74 S N -0.351 115.272 115.700 -0.127 0.000 2.582 74 S HA 0.627 5.171 4.470 0.123 0.000 0.234 74 S C 0.106 174.626 174.600 -0.134 0.000 0.961 74 S CA 0.158 58.285 58.200 -0.122 0.000 0.953 74 S CB 0.514 63.681 63.200 -0.055 0.000 0.800 74 S HN 0.683 nan 8.310 nan 0.000 0.471 75 L N 1.827 122.939 121.223 -0.185 0.000 2.307 75 L HA 0.609 5.022 4.340 0.123 0.000 0.284 75 L C -0.698 176.000 176.870 -0.286 0.000 1.023 75 L CA -0.716 54.033 54.840 -0.151 0.000 0.810 75 L CB 0.700 42.706 42.059 -0.089 0.000 1.231 75 L HN 0.401 nan 8.230 nan 0.000 0.423 76 W N 1.918 123.137 121.300 -0.135 0.000 2.448 76 W HA 0.573 5.306 4.660 0.122 0.000 0.339 76 W C 0.646 176.989 176.519 -0.293 0.000 1.124 76 W CA -0.194 57.024 57.345 -0.212 0.000 1.262 76 W CB 1.695 31.053 29.460 -0.170 0.000 1.251 76 W HN 0.622 nan 8.180 nan 0.000 0.597 77 S N 1.749 117.316 115.700 -0.223 0.000 2.713 77 S HA 0.604 5.147 4.470 0.123 0.000 0.277 77 S C -0.339 174.169 174.600 -0.153 0.000 1.168 77 S CA -0.880 57.093 58.200 -0.379 0.000 0.994 77 S CB 0.535 63.101 63.200 -1.056 0.000 1.054 77 S HN 0.428 nan 8.310 nan 0.000 0.555 78 L N 2.067 123.221 121.223 -0.115 0.000 2.453 78 L HA 0.393 4.807 4.340 0.123 0.000 0.261 78 L C -1.851 174.993 176.870 -0.043 0.000 1.179 78 L CA -2.113 52.696 54.840 -0.053 0.000 0.813 78 L CB 0.487 42.532 42.059 -0.023 0.000 1.110 78 L HN 0.561 nan 8.230 nan 0.000 0.466 79 P HA 0.076 nan 4.420 nan 0.000 0.274 79 P C -0.714 176.599 177.300 0.021 0.000 1.231 79 P CA -0.478 62.617 63.100 -0.009 0.000 0.790 79 P CB 1.136 32.818 31.700 -0.029 0.000 0.951 80 S N 1.237 116.966 115.700 0.049 0.000 2.596 80 S HA 0.114 4.658 4.470 0.123 0.000 0.260 80 S C 0.185 174.802 174.600 0.030 0.000 1.336 80 S CA -0.515 57.718 58.200 0.056 0.000 0.993 80 S CB -0.126 63.119 63.200 0.075 0.000 0.923 80 S HN 0.366 nan 8.310 nan 0.000 0.567 81 D N 1.435 121.849 120.400 0.023 0.000 2.400 81 D HA 0.104 4.818 4.640 0.123 0.000 0.238 81 D C 0.336 176.638 176.300 0.004 0.000 1.157 81 D CA 0.206 54.212 54.000 0.010 0.000 0.889 81 D CB 0.317 41.119 40.800 0.004 0.000 1.199 81 D HN 0.742 nan 8.370 nan 0.000 0.436 82 Q N 0.202 120.001 119.800 -0.002 0.000 2.313 82 Q HA 0.284 4.697 4.340 0.123 0.000 0.266 82 Q C -0.565 175.417 176.000 -0.029 0.000 0.989 82 Q CA -0.601 55.197 55.803 -0.009 0.000 0.890 82 Q CB 0.734 29.463 28.738 -0.015 0.000 1.200 82 Q HN 0.285 nan 8.270 nan 0.000 0.396 83 L N 2.741 123.948 121.223 -0.026 0.000 2.278 83 L HA 0.214 4.627 4.340 0.123 0.000 0.287 83 L C -0.741 176.063 176.870 -0.109 0.000 1.072 83 L CA 0.224 55.020 54.840 -0.072 0.000 0.819 83 L CB 0.878 42.887 42.059 -0.084 0.000 1.176 83 L HN 0.691 nan 8.230 nan 0.000 0.435 84 E N 5.656 125.753 120.200 -0.173 0.000 1.993 84 E HA 0.164 4.587 4.350 0.123 0.000 0.271 84 E C -0.936 175.463 176.600 -0.334 0.000 1.008 84 E CA -0.635 55.592 56.400 -0.289 0.000 0.814 84 E CB 1.015 30.621 29.700 -0.156 0.000 1.098 84 E HN 0.427 nan 8.360 nan 0.000 0.407 85 L N 4.848 125.876 121.223 -0.326 0.000 2.342 85 L HA 0.116 4.529 4.340 0.123 0.000 0.285 85 L C -0.790 175.872 176.870 -0.346 0.000 1.095 85 L CA -0.148 54.506 54.840 -0.310 0.000 0.843 85 L CB 0.637 42.554 42.059 -0.236 0.000 1.201 85 L HN 0.185 nan 8.230 nan 0.000 0.445 86 V N 4.946 124.592 119.914 -0.446 0.000 2.481 86 V HA 0.728 4.921 4.120 0.123 0.000 0.286 86 V C 0.418 176.227 176.094 -0.476 0.000 1.042 86 V CA -0.525 61.423 62.300 -0.586 0.000 0.928 86 V CB 1.336 32.471 31.823 -1.147 0.000 0.986 86 V HN 0.897 nan 8.190 nan 0.000 0.462 87 A N 3.328 125.923 122.820 -0.375 0.000 2.288 87 A HA 0.777 5.170 4.320 0.123 0.000 0.320 87 A C 0.215 177.680 177.584 -0.199 0.000 1.217 87 A CA -0.308 51.584 52.037 -0.241 0.000 0.840 87 A CB 0.931 19.834 19.000 -0.163 0.000 1.179 87 A HN 0.950 nan 8.150 nan 0.000 0.504 88 T N -0.963 113.523 114.554 -0.114 0.000 2.950 88 T HA 0.661 5.085 4.350 0.123 0.000 0.288 88 T C 0.841 175.583 174.700 0.070 0.000 1.035 88 T CA 0.196 62.331 62.100 0.058 0.000 1.028 88 T CB 1.451 70.427 68.868 0.180 0.000 1.109 88 T HN 2.381 nan 8.240 nan 0.000 0.514 89 G N 0.070 108.957 108.800 0.145 0.000 2.132 89 G HA2 -0.249 3.784 3.960 0.123 0.000 0.234 89 G HA3 -0.249 3.784 3.960 0.123 0.000 0.234 89 G C 0.601 175.480 174.900 -0.037 0.000 0.989 89 G CA 0.095 45.248 45.100 0.088 0.000 0.676 89 G HN 1.048 nan 8.290 nan 0.000 0.522 90 V N -1.101 118.708 119.914 -0.175 0.000 3.041 90 V HA 0.355 4.548 4.120 0.123 0.000 0.260 90 V C 0.959 176.550 176.094 -0.838 0.000 1.105 90 V CA 1.556 63.511 62.300 -0.575 0.000 1.125 90 V CB -0.645 30.647 31.823 -0.885 0.000 0.730 90 V HN 0.364 nan 8.190 nan 0.000 0.479 91 F N -1.255 118.730 119.950 0.058 0.000 2.664 91 F HA 0.762 5.362 4.527 0.121 0.000 0.317 91 F C 0.342 176.265 175.800 0.204 0.000 1.108 91 F CA -1.302 56.725 58.000 0.044 0.000 0.957 91 F CB 0.833 39.719 39.000 -0.190 0.000 1.365 91 F HN -0.204 nan 8.300 nan 0.000 0.475 92 A N 1.150 124.339 122.820 0.614 0.000 2.498 92 A HA 0.349 4.742 4.320 0.123 0.000 0.239 92 A C 0.079 177.913 177.584 0.417 0.000 1.068 92 A CA -0.527 51.789 52.037 0.465 0.000 0.766 92 A CB -0.170 19.101 19.000 0.452 0.000 1.003 92 A HN 0.715 nan 8.150 nan 0.000 0.497 93 K N 3.173 123.737 120.400 0.274 0.000 2.355 93 K HA 0.371 4.765 4.320 0.123 0.000 0.270 93 K C -2.563 174.165 176.600 0.214 0.000 1.003 93 K CA -1.043 55.376 56.287 0.218 0.000 0.957 93 K CB 0.298 32.877 32.500 0.133 0.000 0.939 93 K HN 0.486 nan 8.250 nan 0.000 0.482 94 P HA 0.060 nan 4.420 nan 0.000 0.297 94 P C -0.980 176.385 177.300 0.108 0.000 1.307 94 P CA -0.699 62.516 63.100 0.191 0.000 0.773 94 P CB 1.067 32.918 31.700 0.252 0.000 1.265 95 S N -0.455 115.290 115.700 0.076 0.000 2.503 95 S HA 0.579 5.122 4.470 0.123 0.000 0.301 95 S C -0.662 173.940 174.600 0.004 0.000 1.087 95 S CA -0.705 57.513 58.200 0.031 0.000 1.042 95 S CB 0.881 64.091 63.200 0.017 0.000 1.043 95 S HN 0.353 nan 8.310 nan 0.000 0.489 96 L N 2.999 124.216 121.223 -0.009 0.000 2.322 96 L HA 0.835 5.249 4.340 0.123 0.000 0.281 96 L C -0.315 176.527 176.870 -0.047 0.000 1.014 96 L CA 0.338 55.158 54.840 -0.032 0.000 0.815 96 L CB 1.553 43.601 42.059 -0.019 0.000 1.247 96 L HN 1.136 nan 8.230 nan 0.000 0.421 97 S N 3.249 118.905 115.700 -0.072 0.000 2.625 97 S HA 0.977 5.520 4.470 0.123 0.000 0.271 97 S C -0.559 173.982 174.600 -0.098 0.000 1.161 97 S CA -0.376 57.780 58.200 -0.074 0.000 0.820 97 S CB 0.951 64.112 63.200 -0.064 0.000 1.137 97 S HN 0.981 nan 8.310 nan 0.000 0.470 109 D N 0.203 120.560 120.400 -0.073 0.000 2.145 109 D HA 0.297 5.010 4.640 0.123 0.000 0.157 109 D C -1.319 174.928 176.300 -0.089 0.000 1.106 109 D CA -0.035 53.917 54.000 -0.079 0.000 0.890 109 D CB 1.406 42.168 40.800 -0.063 0.000 3.058 109 D HN 0.145 nan 8.370 nan 0.000 0.495 110 V N 2.140 121.983 119.914 -0.117 0.000 2.769 110 V HA 0.682 4.876 4.120 0.123 0.000 0.312 110 V C 0.332 176.329 176.094 -0.161 0.000 1.061 110 V CA -0.476 61.743 62.300 -0.135 0.000 0.931 110 V CB 2.189 33.916 31.823 -0.160 0.000 1.010 110 V HN 0.575 nan 8.190 nan 0.000 0.433 111 T N 5.237 119.706 114.554 -0.141 0.000 2.792 111 T HA 0.689 5.112 4.350 0.123 0.000 0.280 111 T C -0.522 174.086 174.700 -0.154 0.000 0.990 111 T CA -0.256 61.760 62.100 -0.139 0.000 0.960 111 T CB 0.735 69.548 68.868 -0.092 0.000 0.939 111 T HN 0.371 nan 8.240 nan 0.000 0.439 112 L N 3.388 124.503 121.223 -0.180 0.000 2.330 112 L HA 0.659 5.072 4.340 0.123 0.000 0.271 112 L C 0.033 176.805 176.870 -0.163 0.000 1.013 112 L CA -1.186 53.548 54.840 -0.178 0.000 0.816 112 L CB 1.704 43.631 42.059 -0.220 0.000 1.287 112 L HN 0.617 nan 8.230 nan 0.000 0.435 113 Q N 0.837 120.537 119.800 -0.166 0.000 2.321 113 Q HA 0.422 4.836 4.340 0.123 0.000 0.270 113 Q C -1.308 174.560 176.000 -0.220 0.000 1.032 113 Q CA -0.653 55.018 55.803 -0.220 0.000 0.784 113 Q CB 2.049 30.660 28.738 -0.212 0.000 1.264 113 Q HN 0.588 nan 8.270 nan 0.000 0.448 114 c N 3.873 122.280 118.600 -0.322 0.000 2.225 114 c HA 0.296 4.940 4.570 0.123 0.000 0.328 114 c C -0.174 173.757 174.090 -0.265 0.000 1.187 114 c CA -0.091 56.101 56.329 -0.228 0.000 1.665 114 c CB 0.126 42.545 42.510 -0.151 0.000 2.253 114 c HN 0.964 nan 8.230 nan 0.000 0.497 115 Q N 4.636 124.384 119.800 -0.088 0.000 2.303 115 Q HA 0.509 4.922 4.340 0.123 0.000 0.257 115 Q C -0.153 175.914 176.000 0.112 0.000 0.941 115 Q CA 0.059 55.845 55.803 -0.028 0.000 0.931 115 Q CB 1.227 29.934 28.738 -0.051 0.000 1.215 115 Q HN 0.812 nan 8.270 nan 0.000 0.437 116 T N 2.265 116.939 114.554 0.201 0.000 2.926 116 T HA 0.502 4.926 4.350 0.123 0.000 0.289 116 T C 0.368 175.144 174.700 0.128 0.000 1.054 116 T CA -0.505 61.749 62.100 0.257 0.000 1.015 116 T CB 1.420 70.556 68.868 0.447 0.000 1.167 116 T HN 0.800 nan 8.240 nan 0.000 0.526 117 R N 0.287 120.832 120.500 0.075 0.000 2.221 117 R HA 0.152 4.566 4.340 0.123 0.000 0.195 117 R C 1.425 177.588 176.300 -0.228 0.000 0.956 117 R CA 0.325 56.365 56.100 -0.099 0.000 1.064 117 R CB -0.054 30.136 30.300 -0.183 0.000 1.049 117 R HN 0.616 nan 8.270 nan 0.000 0.534 118 Y N 1.095 121.171 120.300 -0.374 0.000 2.736 118 Y HA -0.028 4.596 4.550 0.122 0.000 0.298 118 Y C 1.545 177.002 175.900 -0.738 0.000 1.156 118 Y CA 1.125 58.793 58.100 -0.719 0.000 1.384 118 Y CB -0.307 37.262 38.460 -1.485 0.000 0.976 118 Y HN 0.345 nan 8.280 nan 0.000 0.556 119 G N -0.990 107.606 108.800 -0.341 0.000 2.160 119 G HA2 -0.305 3.728 3.960 0.123 0.000 0.244 119 G HA3 -0.305 3.728 3.960 0.123 0.000 0.244 119 G C 0.009 174.772 174.900 -0.228 0.000 1.022 119 G CA -0.273 44.694 45.100 -0.220 0.000 0.741 119 G HN 0.182 nan 8.290 nan 0.000 0.508 120 F N 0.711 120.591 119.950 -0.116 0.000 2.480 120 F HA 0.382 4.982 4.527 0.122 0.000 0.319 120 F C 1.648 177.257 175.800 -0.320 0.000 1.230 120 F CA 0.029 57.864 58.000 -0.275 0.000 1.285 120 F CB 0.515 39.266 39.000 -0.415 0.000 1.208 120 F HN 0.233 nan 8.300 nan 0.000 0.579 121 D N -1.384 118.888 120.400 -0.212 0.000 2.540 121 D HA 0.049 4.763 4.640 0.123 0.000 0.229 121 D C -0.254 175.752 176.300 -0.490 0.000 1.250 121 D CA 0.132 53.993 54.000 -0.231 0.000 0.817 121 D CB 0.343 41.083 40.800 -0.099 0.000 1.060 121 D HN 0.292 nan 8.370 nan 0.000 0.508 122 Q N 0.165 119.345 119.800 -1.034 0.000 2.394 122 Q HA 0.557 4.971 4.340 0.123 0.000 0.273 122 Q C -1.288 173.732 176.000 -1.633 0.000 1.089 122 Q CA -0.483 54.521 55.803 -1.331 0.000 0.812 122 Q CB 2.437 29.829 28.738 -2.243 0.000 1.353 122 Q HN 0.049 nan 8.270 nan 0.000 0.438 123 F N -0.175 119.538 119.950 -0.395 0.000 2.619 123 F HA 0.745 5.332 4.527 0.100 0.000 0.308 123 F C -0.562 175.279 175.800 0.069 0.000 1.097 123 F CA -0.935 57.002 58.000 -0.106 0.000 0.953 123 F CB 2.133 41.119 39.000 -0.022 0.000 1.287 123 F HN 0.518 nan 8.300 nan 0.000 0.446 124 A N 2.665 125.688 122.820 0.339 0.000 2.381 124 A HA 0.817 5.210 4.320 0.123 0.000 0.299 124 A C -2.218 175.698 177.584 0.553 0.000 1.049 124 A CA -0.577 51.733 52.037 0.456 0.000 0.715 124 A CB 1.545 20.737 19.000 0.321 0.000 1.222 124 A HN 0.732 nan 8.150 nan 0.000 0.428 125 L N 2.962 124.501 121.223 0.526 0.000 2.365 125 L HA 0.917 5.330 4.340 0.123 0.000 0.273 125 L C -1.291 175.728 176.870 0.250 0.000 1.000 125 L CA -0.528 54.565 54.840 0.423 0.000 0.819 125 L CB 1.753 44.075 42.059 0.439 0.000 1.284 125 L HN 0.837 nan 8.230 nan 0.000 0.418 126 Y N 1.976 122.141 120.300 -0.226 0.000 2.513 126 Y HA 0.564 5.184 4.550 0.116 0.000 0.340 126 Y C -1.299 174.315 175.900 -0.478 0.000 1.055 126 Y CA -1.441 56.239 58.100 -0.700 0.000 1.020 126 Y CB 1.077 38.446 38.460 -1.819 0.000 1.301 126 Y HN 0.716 nan 8.280 nan 0.000 0.453 127 K N 3.737 123.782 120.400 -0.592 0.000 2.248 127 K HA 0.245 4.639 4.320 0.123 0.000 0.281 127 K C -0.517 175.811 176.600 -0.453 0.000 1.054 127 K CA -0.286 55.526 56.287 -0.792 0.000 0.903 127 K CB 0.730 32.815 32.500 -0.691 0.000 1.077 127 K HN 0.921 nan 8.250 nan 0.000 0.474 128 E N 1.972 121.903 120.200 -0.448 0.000 2.467 128 E HA -0.061 4.362 4.350 0.123 0.000 0.264 128 E C 0.615 177.165 176.600 -0.085 0.000 1.020 128 E CA 0.175 56.486 56.400 -0.150 0.000 0.945 128 E CB 0.441 30.063 29.700 -0.130 0.000 0.942 128 E HN 0.806 nan 8.360 nan 0.000 0.449 139 R N 0.723 121.160 120.500 -0.104 0.000 4.167 139 R HA 0.310 4.724 4.340 0.123 0.000 0.253 139 R C -2.261 173.722 176.300 -0.528 0.000 1.057 139 R CA -0.242 55.741 56.100 -0.195 0.000 1.305 139 R CB 0.408 30.624 30.300 -0.141 0.000 1.245 139 R HN 0.487 nan 8.270 nan 0.000 0.550 140 W N 4.732 125.790 121.300 -0.404 0.000 2.570 140 W HA 0.538 5.259 4.660 0.101 0.000 0.337 140 W C -0.634 175.573 176.519 -0.521 0.000 1.067 140 W CA -0.147 57.003 57.345 -0.324 0.000 1.229 140 W CB 1.366 30.809 29.460 -0.028 0.000 1.355 140 W HN 0.394 nan 8.180 nan 0.000 0.555 141 Y N 1.753 122.326 120.300 0.456 0.000 2.333 141 Y HA 0.382 4.988 4.550 0.094 0.000 0.324 141 Y C -0.075 176.039 175.900 0.356 0.000 1.033 141 Y CA -1.466 56.834 58.100 0.332 0.000 1.224 141 Y CB 1.239 39.844 38.460 0.242 0.000 1.120 141 Y HN 0.270 nan 8.280 nan 0.000 0.457 142 R N 2.367 123.128 120.500 0.434 0.000 2.393 142 R HA 0.942 5.356 4.340 0.123 0.000 0.310 142 R C -1.180 175.292 176.300 0.288 0.000 0.968 142 R CA -0.542 55.775 56.100 0.361 0.000 0.867 142 R CB 0.971 31.465 30.300 0.323 0.000 1.124 142 R HN 0.807 nan 8.270 nan 0.000 0.450 143 A N 1.892 124.874 122.820 0.269 0.000 2.574 143 A HA 0.292 4.685 4.320 0.123 0.000 0.297 143 A C -0.429 177.311 177.584 0.260 0.000 1.062 143 A CA -0.705 51.478 52.037 0.243 0.000 0.686 143 A CB 1.754 20.903 19.000 0.248 0.000 1.285 143 A HN 0.771 nan 8.150 nan 0.000 0.403 144 S N 0.139 115.969 115.700 0.217 0.000 2.677 144 S HA 0.532 5.076 4.470 0.123 0.000 0.246 144 S C -0.525 174.309 174.600 0.389 0.000 1.005 144 S CA -0.079 58.243 58.200 0.203 0.000 1.062 144 S CB -0.720 62.544 63.200 0.106 0.000 0.778 144 S HN 0.991 nan 8.310 nan 0.000 0.461 145 F N 2.099 122.185 119.950 0.226 0.000 2.605 145 F HA 0.439 5.032 4.527 0.110 0.000 0.320 145 F C -2.482 173.218 175.800 -0.166 0.000 1.159 145 F CA -2.085 55.972 58.000 0.096 0.000 0.999 145 F CB 2.015 41.026 39.000 0.019 0.000 1.258 145 F HN -0.124 nan 8.300 nan 0.000 0.464 146 P HA -0.042 nan 4.420 nan 0.000 0.234 146 P C -0.063 176.757 177.300 -0.799 0.000 1.162 146 P CA 1.312 63.582 63.100 -1.382 0.000 0.759 146 P CB 0.152 31.252 31.700 -1.000 0.000 0.813 147 I N 0.510 120.771 120.570 -0.515 0.000 2.437 147 I HA 0.269 4.513 4.170 0.123 0.000 0.279 147 I C -0.184 175.931 176.117 -0.003 0.000 1.028 147 I CA -1.097 60.085 61.300 -0.196 0.000 1.142 147 I CB 1.205 39.164 38.000 -0.069 0.000 1.266 147 I HN -0.311 nan 8.210 nan 0.000 0.461 148 I N 4.348 124.875 120.570 -0.071 0.000 2.460 148 I HA 0.361 4.604 4.170 0.123 0.000 0.298 148 I C 0.515 176.570 176.117 -0.104 0.000 0.989 148 I CA -0.393 60.882 61.300 -0.041 0.000 1.173 148 I CB 1.953 39.938 38.000 -0.025 0.000 1.338 148 I HN 0.358 nan 8.210 nan 0.000 0.456 149 T N 5.794 120.282 114.554 -0.108 0.000 2.912 149 T HA 0.499 4.923 4.350 0.123 0.000 0.326 149 T C -0.587 173.986 174.700 -0.212 0.000 1.080 149 T CA -0.558 61.457 62.100 -0.142 0.000 1.000 149 T CB 0.127 68.946 68.868 -0.083 0.000 1.008 149 T HN 0.286 nan 8.240 nan 0.000 0.473 150 V N 6.589 126.321 119.914 -0.303 0.000 2.529 150 V HA 0.123 4.317 4.120 0.123 0.000 0.292 150 V C 1.873 177.862 176.094 -0.175 0.000 1.028 150 V CA 0.161 62.245 62.300 -0.361 0.000 1.074 150 V CB 0.544 32.152 31.823 -0.359 0.000 0.958 150 V HN 1.016 nan 8.190 nan 0.000 0.481 151 T N 4.022 118.512 114.554 -0.108 0.000 2.564 151 T HA -0.065 4.359 4.350 0.123 0.000 0.259 151 T C 1.100 175.772 174.700 -0.047 0.000 1.087 151 T CA 1.413 63.486 62.100 -0.045 0.000 1.184 151 T CB -0.078 68.796 68.868 0.009 0.000 0.864 151 T HN 0.862 nan 8.240 nan 0.000 0.403 152 A N 1.560 124.370 122.820 -0.016 0.000 2.457 152 A HA 0.618 5.012 4.320 0.123 0.000 0.298 152 A C 0.615 178.115 177.584 -0.140 0.000 1.288 152 A CA -0.371 51.605 52.037 -0.102 0.000 0.956 152 A CB -0.446 18.512 19.000 -0.070 0.000 1.135 152 A HN 0.557 nan 8.150 nan 0.000 0.535 153 A N 4.293 127.019 122.820 -0.158 0.000 2.898 153 A HA 0.225 4.619 4.320 0.123 0.000 0.288 153 A C 0.128 177.657 177.584 -0.092 0.000 1.771 153 A CA 0.088 52.066 52.037 -0.098 0.000 1.383 153 A CB -0.800 18.146 19.000 -0.091 0.000 1.028 153 A HN 0.764 nan 8.150 nan 0.000 0.595 154 H N 1.544 120.681 119.070 0.111 0.000 2.594 154 H HA 0.205 4.833 4.556 0.120 0.000 0.304 154 H C 0.626 176.043 175.328 0.147 0.000 1.068 154 H CA 0.001 56.118 56.048 0.116 0.000 1.308 154 H CB 1.387 31.220 29.762 0.118 0.000 1.409 154 H HN 0.616 nan 8.280 nan 0.000 0.460 155 S N 2.655 118.499 115.700 0.240 0.000 2.561 155 S HA 0.299 4.843 4.470 0.123 0.000 0.294 155 S C 0.677 175.365 174.600 0.146 0.000 1.294 155 S CA 0.680 58.981 58.200 0.168 0.000 1.055 155 S CB 0.054 63.320 63.200 0.110 0.000 0.819 155 S HN 1.010 nan 8.310 nan 0.000 0.503 156 G N 2.624 111.504 108.800 0.135 0.000 2.324 156 G HA2 0.352 4.386 3.960 0.123 0.000 0.293 156 G HA3 0.352 4.386 3.960 0.123 0.000 0.293 156 G C -1.309 173.588 174.900 -0.004 0.000 1.297 156 G CA -0.612 44.490 45.100 0.003 0.000 0.853 156 G HN 0.720 nan 8.290 nan 0.000 0.535 157 T N 1.174 115.627 114.554 -0.168 0.000 2.756 157 T HA 0.613 5.037 4.350 0.123 0.000 0.290 157 T C -1.032 173.458 174.700 -0.351 0.000 0.985 157 T CA 0.091 62.108 62.100 -0.139 0.000 0.955 157 T CB 0.550 69.344 68.868 -0.123 0.000 0.930 157 T HN 0.346 nan 8.240 nan 0.000 0.451 158 Y N 2.039 122.231 120.300 -0.180 0.000 2.419 158 Y HA 0.723 5.343 4.550 0.116 0.000 0.328 158 Y C 0.960 176.691 175.900 -0.283 0.000 1.162 158 Y CA -1.105 56.844 58.100 -0.252 0.000 1.174 158 Y CB 1.400 39.781 38.460 -0.132 0.000 1.228 158 Y HN 0.374 nan 8.280 nan 0.000 0.473 159 R N 0.825 121.186 120.500 -0.232 0.000 2.643 159 R HA 0.677 5.091 4.340 0.123 0.000 0.269 159 R C -1.747 174.530 176.300 -0.037 0.000 1.037 159 R CA -0.740 55.253 56.100 -0.179 0.000 0.894 159 R CB 1.765 31.911 30.300 -0.256 0.000 1.238 159 R HN 0.902 nan 8.270 nan 0.000 0.459 160 c N -0.201 118.391 118.600 -0.014 0.000 2.889 160 c HA 0.802 5.446 4.570 0.123 0.000 0.307 160 c C -1.143 172.952 174.090 0.008 0.000 1.251 160 c CA -1.011 55.395 56.329 0.128 0.000 1.593 160 c CB 0.758 43.372 42.510 0.173 0.000 2.104 160 c HN 0.780 nan 8.230 nan 0.000 0.476 161 Y N 1.133 121.585 120.300 0.253 0.000 2.485 161 Y HA 0.704 5.325 4.550 0.118 0.000 0.345 161 Y C 0.642 176.582 175.900 0.067 0.000 0.998 161 Y CA -0.240 57.963 58.100 0.170 0.000 1.059 161 Y CB 2.169 40.709 38.460 0.134 0.000 1.234 161 Y HN 0.962 nan 8.280 nan 0.000 0.461 162 S N 2.670 118.470 115.700 0.167 0.000 2.513 162 S HA 0.915 5.459 4.470 0.123 0.000 0.299 162 S C -1.154 173.168 174.600 -0.463 0.000 1.087 162 S CA -0.593 57.528 58.200 -0.131 0.000 1.012 162 S CB 1.472 64.749 63.200 0.128 0.000 1.044 162 S HN 0.652 nan 8.310 nan 0.000 0.485 163 F N -1.423 117.927 119.950 -1.000 0.000 2.773 163 F HA 0.798 5.393 4.527 0.113 0.000 0.314 163 F C -0.751 174.655 175.800 -0.657 0.000 1.160 163 F CA -1.082 56.193 58.000 -1.208 0.000 0.920 163 F CB 1.068 39.651 39.000 -0.696 0.000 1.323 163 F HN 0.597 nan 8.300 nan 0.000 0.457 164 S N 0.184 115.765 115.700 -0.198 0.000 2.508 164 S HA 0.416 4.960 4.470 0.123 0.000 0.284 164 S C 0.809 175.433 174.600 0.038 0.000 1.192 164 S CA -0.003 58.212 58.200 0.026 0.000 1.070 164 S CB 0.996 64.330 63.200 0.224 0.000 1.004 164 S HN 1.063 nan 8.310 nan 0.000 0.493 165 S N 4.296 119.958 115.700 -0.064 0.000 2.555 165 S HA -0.006 4.538 4.470 0.123 0.000 0.230 165 S C 1.560 176.174 174.600 0.024 0.000 0.978 165 S CA 0.306 58.497 58.200 -0.014 0.000 0.934 165 S CB -0.206 62.960 63.200 -0.057 0.000 0.766 165 S HN 0.766 nan 8.310 nan 0.000 0.533 166 R N 1.023 121.550 120.500 0.044 0.000 2.200 166 R HA 0.106 4.520 4.340 0.123 0.000 0.208 166 R C -0.519 175.816 176.300 0.059 0.000 1.033 166 R CA 1.086 57.215 56.100 0.048 0.000 1.000 166 R CB 0.173 30.508 30.300 0.059 0.000 0.906 166 R HN 0.303 nan 8.270 nan 0.000 0.462 167 D N -0.430 120.023 120.400 0.089 0.000 2.735 167 D HA 0.097 4.810 4.640 0.123 0.000 0.291 167 D C -2.105 174.243 176.300 0.079 0.000 1.205 167 D CA -1.084 52.970 54.000 0.091 0.000 0.777 167 D CB 1.660 42.560 40.800 0.167 0.000 1.234 167 D HN 0.062 nan 8.370 nan 0.000 0.520 168 P HA -0.149 nan 4.420 nan 0.000 0.234 168 P C 0.101 177.141 177.300 -0.432 0.000 1.162 168 P CA 0.844 63.874 63.100 -0.117 0.000 0.759 168 P CB 0.076 31.601 31.700 -0.292 0.000 0.813 169 Y N -1.188 119.116 120.300 0.007 0.000 2.500 169 Y HA 0.322 4.946 4.550 0.124 0.000 0.246 169 Y C 1.235 177.010 175.900 -0.208 0.000 1.146 169 Y CA -0.488 57.492 58.100 -0.200 0.000 1.230 169 Y CB 0.157 38.523 38.460 -0.157 0.000 1.214 169 Y HN -0.182 nan 8.280 nan 0.000 0.526 170 L N 0.959 122.248 121.223 0.109 0.000 2.283 170 L HA 0.297 4.710 4.340 0.123 0.000 0.281 170 L C -1.156 175.911 176.870 0.328 0.000 1.033 170 L CA -0.412 54.495 54.840 0.112 0.000 0.848 170 L CB 0.423 42.563 42.059 0.135 0.000 1.226 170 L HN 0.080 nan 8.230 nan 0.000 0.429 171 W N 1.441 122.660 121.300 -0.136 0.000 2.516 171 W HA 0.446 5.178 4.660 0.120 0.000 0.343 171 W C 0.845 177.431 176.519 0.111 0.000 1.094 171 W CA -1.165 56.148 57.345 -0.053 0.000 1.250 171 W CB 1.509 30.851 29.460 -0.197 0.000 1.308 171 W HN 0.467 nan 8.180 nan 0.000 0.588 172 S N 1.298 117.288 115.700 0.483 0.000 2.626 172 S HA 0.681 5.225 4.470 0.123 0.000 0.257 172 S C 0.152 175.014 174.600 0.436 0.000 1.288 172 S CA -0.524 57.944 58.200 0.446 0.000 0.980 172 S CB 0.370 63.806 63.200 0.394 0.000 0.975 172 S HN 0.645 nan 8.310 nan 0.000 0.577 173 A N 1.673 124.685 122.820 0.320 0.000 2.351 173 A HA 0.588 4.981 4.320 0.123 0.000 0.257 173 A C -2.052 175.634 177.584 0.170 0.000 1.087 173 A CA -1.812 50.381 52.037 0.260 0.000 0.798 173 A CB -0.611 18.499 19.000 0.183 0.000 1.033 173 A HN 0.769 nan 8.150 nan 0.000 0.488 174 P HA 0.090 nan 4.420 nan 0.000 0.269 174 P C 0.122 177.345 177.300 -0.128 0.000 1.215 174 P CA 0.065 62.933 63.100 -0.387 0.000 0.780 174 P CB 0.668 32.188 31.700 -0.300 0.000 0.898 175 S N 1.155 116.771 115.700 -0.140 0.000 2.608 175 S HA 0.144 4.688 4.470 0.123 0.000 0.261 175 S C 0.166 174.750 174.600 -0.027 0.000 1.314 175 S CA -0.645 57.537 58.200 -0.030 0.000 0.992 175 S CB 0.034 63.227 63.200 -0.011 0.000 0.935 175 S HN 0.373 nan 8.310 nan 0.000 0.564 176 D N 2.914 123.313 120.400 -0.001 0.000 2.423 176 D HA 0.222 4.936 4.640 0.123 0.000 0.238 176 D C -1.972 174.319 176.300 -0.014 0.000 1.142 176 D CA -0.687 53.313 54.000 -0.000 0.000 0.884 176 D CB 0.270 41.074 40.800 0.008 0.000 1.199 176 D HN 0.446 nan 8.370 nan 0.000 0.438 177 P HA 0.101 nan 4.420 nan 0.000 0.271 177 P C -0.558 176.739 177.300 -0.005 0.000 1.216 177 P CA -0.292 62.792 63.100 -0.027 0.000 0.776 177 P CB 0.845 32.525 31.700 -0.032 0.000 0.881 178 L N 2.183 123.415 121.223 0.015 0.000 2.294 178 L HA 0.379 4.792 4.340 0.123 0.000 0.283 178 L C 0.034 176.944 176.870 0.066 0.000 1.015 178 L CA -0.866 53.987 54.840 0.022 0.000 0.831 178 L CB 1.107 43.166 42.059 0.001 0.000 1.217 178 L HN 0.215 nan 8.230 nan 0.000 0.420 179 E N 4.260 124.486 120.200 0.043 0.000 2.129 179 E HA 0.219 4.642 4.350 0.123 0.000 0.283 179 E C -1.013 175.628 176.600 0.068 0.000 1.080 179 E CA -0.325 56.111 56.400 0.060 0.000 0.867 179 E CB 0.913 30.630 29.700 0.029 0.000 1.056 179 E HN 0.511 nan 8.360 nan 0.000 0.404 180 L N 5.732 127.038 121.223 0.138 0.000 2.276 180 L HA 0.479 4.893 4.340 0.123 0.000 0.286 180 L C -1.179 175.744 176.870 0.088 0.000 1.061 180 L CA -0.455 54.442 54.840 0.094 0.000 0.807 180 L CB 1.419 43.562 42.059 0.140 0.000 1.177 180 L HN 0.376 nan 8.230 nan 0.000 0.429 181 V N 7.032 126.972 119.914 0.044 0.000 2.488 181 V HA 0.478 4.672 4.120 0.123 0.000 0.293 181 V C -1.306 174.803 176.094 0.026 0.000 1.027 181 V CA -0.533 61.791 62.300 0.041 0.000 0.862 181 V CB 1.957 33.797 31.823 0.029 0.000 1.008 181 V HN 0.667 nan 8.190 nan 0.000 0.428 182 V N 7.785 127.720 119.914 0.035 0.000 2.439 182 V HA 0.764 4.958 4.120 0.123 0.000 0.282 182 V C 0.593 176.699 176.094 0.020 0.000 1.039 182 V CA 0.735 63.047 62.300 0.020 0.000 0.913 182 V CB 1.926 33.760 31.823 0.018 0.000 0.983 182 V HN 1.139 nan 8.190 nan 0.000 0.460 183 T N 0.000 114.560 114.554 0.010 0.000 3.816 183 T HA 0.000 4.424 4.350 0.123 0.000 0.228 183 T CA 0.000 62.106 62.100 0.010 0.000 1.349 183 T CB 0.000 68.871 68.868 0.005 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658