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 2fps_1_B DATA FIRST_RESID 4 DATA SEQUENCE QKYLFIDRDG TLISEPPSDF QVDRFDKLAF EPGVIPQLLK LQKAGYKLVM DATA SEQUENCE ITNQDGLGTQ SFPQADFDGP HNLMMQIFTS QGVQFDEVLI CPHLPADECD DATA SEQUENCE CRKPKVKLVE RYLAEQAMDR ANSYVIGDRA TDIQLAENMG INGLRYDRET DATA SEQUENCE LNWPMIGEQL TRR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.913 176.000 -0.145 0.000 1.003 4 Q CA 0.000 55.726 55.803 -0.129 0.000 1.022 4 Q CB 0.000 28.656 28.738 -0.137 0.000 1.108 5 K N 2.250 122.510 120.400 -0.234 0.000 2.205 5 K HA 0.596 4.915 4.320 -0.001 0.000 0.279 5 K C -0.844 175.650 176.600 -0.176 0.000 1.027 5 K CA -0.467 55.753 56.287 -0.112 0.000 0.932 5 K CB 1.154 33.540 32.500 -0.191 0.000 1.032 5 K HN 0.402 nan 8.250 nan 0.000 0.466 6 Y N 1.300 121.679 120.300 0.132 0.000 2.499 6 Y HA 0.379 4.928 4.550 -0.002 0.000 0.347 6 Y C -0.482 175.377 175.900 -0.069 0.000 0.987 6 Y CA -1.060 56.972 58.100 -0.114 0.000 1.044 6 Y CB 2.032 40.178 38.460 -0.524 0.000 1.245 6 Y HN 0.358 nan 8.280 nan 0.000 0.461 7 L N 3.922 125.132 121.223 -0.023 0.000 2.305 7 L HA 0.476 4.815 4.340 -0.001 0.000 0.284 7 L C -1.376 175.387 176.870 -0.177 0.000 1.013 7 L CA -0.505 54.332 54.840 -0.005 0.000 0.819 7 L CB 0.898 42.948 42.059 -0.015 0.000 1.227 7 L HN 0.491 nan 8.230 nan 0.000 0.417 8 F N 4.416 124.442 119.950 0.127 0.000 2.361 8 F HA 0.510 5.036 4.527 -0.002 0.000 0.364 8 F C 0.175 176.034 175.800 0.098 0.000 1.117 8 F CA -0.354 57.680 58.000 0.056 0.000 1.071 8 F CB 0.966 39.953 39.000 -0.022 0.000 1.188 8 F HN 0.227 nan 8.300 nan 0.000 0.464 9 I N 2.370 123.085 120.570 0.241 0.000 2.406 9 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 9 I C -0.242 175.964 176.117 0.149 0.000 0.999 9 I CA -0.943 60.490 61.300 0.223 0.000 1.124 9 I CB 1.629 39.803 38.000 0.289 0.000 1.289 9 I HN 0.409 nan 8.210 nan 0.000 0.441 10 D N 4.388 124.867 120.400 0.132 0.000 2.382 10 D HA 0.092 4.731 4.640 -0.001 0.000 0.240 10 D C 0.897 177.236 176.300 0.065 0.000 1.146 10 D CA 0.278 54.331 54.000 0.088 0.000 0.897 10 D CB 1.356 42.209 40.800 0.087 0.000 1.197 10 D HN 0.473 nan 8.370 nan 0.000 0.432 11 R N 0.956 121.484 120.500 0.047 0.000 2.024 11 R HA 0.047 4.386 4.340 -0.001 0.000 0.216 11 R C -0.299 176.029 176.300 0.047 0.000 1.259 11 R CA 0.082 56.202 56.100 0.033 0.000 1.001 11 R CB 0.003 30.329 30.300 0.043 0.000 0.881 11 R HN 0.518 nan 8.270 nan 0.000 0.459 12 D N -0.211 120.232 120.400 0.072 0.000 2.383 12 D HA 0.219 4.859 4.640 -0.001 0.000 0.252 12 D C 0.548 176.907 176.300 0.098 0.000 1.166 12 D CA 1.180 55.231 54.000 0.084 0.000 0.879 12 D CB 1.196 42.069 40.800 0.122 0.000 1.164 12 D HN 0.659 nan 8.370 nan 0.000 0.462 13 G N 1.885 110.745 108.800 0.100 0.000 2.179 13 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 13 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 13 G C 0.998 175.982 174.900 0.140 0.000 0.977 13 G CA 0.865 46.051 45.100 0.145 0.000 0.641 13 G HN 0.556 nan 8.290 nan 0.000 0.533 14 T N -0.691 113.870 114.554 0.011 0.000 3.321 14 T HA 0.294 4.644 4.350 -0.001 0.000 0.251 14 T C 2.279 176.925 174.700 -0.089 0.000 0.999 14 T CA 0.706 62.671 62.100 -0.226 0.000 1.186 14 T CB -0.040 68.799 68.868 -0.048 0.000 1.163 14 T HN 0.114 nan 8.240 nan 0.000 0.399 15 L N 1.361 122.626 121.223 0.070 0.000 2.162 15 L HA 0.400 4.739 4.340 -0.001 0.000 0.205 15 L C 0.832 177.709 176.870 0.011 0.000 1.086 15 L CA 0.720 55.631 54.840 0.118 0.000 0.778 15 L CB -0.090 42.042 42.059 0.121 0.000 0.928 15 L HN 0.386 nan 8.230 nan 0.000 0.446 16 I N -4.522 116.013 120.570 -0.058 0.000 2.934 16 I HA 0.464 4.633 4.170 -0.001 0.000 0.306 16 I C 0.110 176.222 176.117 -0.008 0.000 1.110 16 I CA -0.920 60.301 61.300 -0.131 0.000 1.019 16 I CB 2.004 39.828 38.000 -0.293 0.000 1.227 16 I HN -0.135 nan 8.210 nan 0.000 0.434 17 S N 1.678 117.387 115.700 0.015 0.000 2.572 17 S HA 0.155 4.624 4.470 -0.001 0.000 0.279 17 S C -0.174 174.450 174.600 0.040 0.000 1.341 17 S CA -0.413 57.820 58.200 0.056 0.000 1.043 17 S CB 0.976 64.212 63.200 0.060 0.000 0.887 17 S HN 0.826 nan 8.310 nan 0.000 0.516 18 E N 2.350 122.591 120.200 0.068 0.000 2.146 18 E HA 0.339 4.688 4.350 -0.001 0.000 0.282 18 E C -2.575 174.022 176.600 -0.005 0.000 0.989 18 E CA -2.530 53.915 56.400 0.075 0.000 0.799 18 E CB 0.571 30.369 29.700 0.164 0.000 1.088 18 E HN 0.451 nan 8.360 nan 0.000 0.397 19 P HA 0.094 nan 4.420 nan 0.000 0.271 19 P C -2.223 174.816 177.300 -0.434 0.000 1.226 19 P CA -1.298 61.693 63.100 -0.182 0.000 0.765 19 P CB 0.690 32.289 31.700 -0.169 0.000 0.835 20 P HA -0.133 nan 4.420 nan 0.000 0.229 20 P C 1.158 178.004 177.300 -0.756 0.000 1.160 20 P CA 1.010 63.749 63.100 -0.601 0.000 0.777 20 P CB 0.046 31.602 31.700 -0.240 0.000 0.814 21 S N 1.593 116.989 115.700 -0.507 0.000 2.329 21 S HA -0.122 4.347 4.470 -0.001 0.000 0.215 21 S C 1.460 175.840 174.600 -0.367 0.000 1.031 21 S CA 1.555 59.552 58.200 -0.338 0.000 0.985 21 S CB -1.164 61.914 63.200 -0.204 0.000 0.917 21 S HN 0.183 nan 8.310 nan 0.000 0.441 22 D N -0.988 119.195 120.400 -0.361 0.000 2.500 22 D HA 0.174 4.813 4.640 -0.001 0.000 0.217 22 D C 0.050 176.359 176.300 0.015 0.000 1.159 22 D CA -0.467 53.454 54.000 -0.131 0.000 0.828 22 D CB -0.778 39.951 40.800 -0.120 0.000 1.039 22 D HN 0.352 nan 8.370 nan 0.000 0.512 23 F N 0.384 120.282 119.950 -0.086 0.000 3.057 23 F HA -0.227 4.300 4.527 0.000 0.000 0.287 23 F C -0.324 175.410 175.800 -0.110 0.000 0.834 23 F CA 0.533 58.494 58.000 -0.065 0.000 1.147 23 F CB -2.501 36.479 39.000 -0.034 0.000 1.245 23 F HN 0.075 nan 8.300 nan 0.000 0.509 24 Q N -0.202 119.520 119.800 -0.130 0.000 2.310 24 Q HA 0.591 4.930 4.340 -0.001 0.000 0.270 24 Q C -0.515 175.365 176.000 -0.200 0.000 1.025 24 Q CA -0.896 54.702 55.803 -0.343 0.000 0.772 24 Q CB 2.903 31.065 28.738 -0.960 0.000 1.253 24 Q HN 0.086 nan 8.270 nan 0.000 0.450 25 V N 3.583 123.497 119.914 0.001 0.000 2.287 25 V HA 0.015 4.134 4.120 -0.001 0.000 0.246 25 V C 0.072 176.203 176.094 0.061 0.000 1.165 25 V CA 0.177 62.477 62.300 -0.000 0.000 1.088 25 V CB -0.335 31.484 31.823 -0.007 0.000 1.242 25 V HN 0.768 nan 8.190 nan 0.000 0.497 26 D N 2.650 123.035 120.400 -0.026 0.000 2.440 26 D HA 0.141 4.781 4.640 -0.001 0.000 0.216 26 D C 0.549 176.831 176.300 -0.031 0.000 1.150 26 D CA -0.229 53.814 54.000 0.072 0.000 0.832 26 D CB 0.526 41.328 40.800 0.004 0.000 0.992 26 D HN 0.460 nan 8.370 nan 0.000 0.502 27 R N -0.726 119.716 120.500 -0.097 0.000 2.707 27 R HA 0.337 4.676 4.340 -0.001 0.000 0.272 27 R C -0.220 175.997 176.300 -0.138 0.000 1.011 27 R CA -0.806 55.236 56.100 -0.096 0.000 0.893 27 R CB 0.832 31.131 30.300 -0.001 0.000 1.233 27 R HN -0.187 nan 8.270 nan 0.000 0.464 28 F N 1.278 121.234 119.950 0.010 0.000 2.269 28 F HA -0.183 4.344 4.527 0.000 0.000 0.301 28 F C 2.043 177.844 175.800 0.003 0.000 1.082 28 F CA 1.495 59.497 58.000 0.004 0.000 1.360 28 F CB -0.026 38.977 39.000 0.004 0.000 1.041 28 F HN 0.599 nan 8.300 nan 0.000 0.512 29 D N -0.183 120.314 120.400 0.161 0.000 2.349 29 D HA -0.075 4.564 4.640 -0.001 0.000 0.224 29 D C 1.044 177.370 176.300 0.043 0.000 1.029 29 D CA 0.500 54.555 54.000 0.093 0.000 0.879 29 D CB -0.528 40.314 40.800 0.070 0.000 0.906 29 D HN 0.237 nan 8.370 nan 0.000 0.528 30 K N -0.365 120.045 120.400 0.017 0.000 2.372 30 K HA 0.191 4.511 4.320 -0.001 0.000 0.200 30 K C -0.028 176.561 176.600 -0.017 0.000 1.022 30 K CA -0.492 55.785 56.287 -0.015 0.000 1.125 30 K CB 0.721 33.193 32.500 -0.048 0.000 0.855 30 K HN 0.037 nan 8.250 nan 0.000 0.524 31 L N 1.193 122.420 121.223 0.006 0.000 2.264 31 L HA 0.483 4.822 4.340 -0.001 0.000 0.289 31 L C -1.140 175.757 176.870 0.045 0.000 1.044 31 L CA -0.294 54.543 54.840 -0.005 0.000 0.807 31 L CB 1.149 43.215 42.059 0.012 0.000 1.192 31 L HN 0.039 nan 8.230 nan 0.000 0.425 32 A N 5.109 127.935 122.820 0.010 0.000 2.466 32 A HA 0.513 4.833 4.320 -0.001 0.000 0.284 32 A C -1.056 176.560 177.584 0.053 0.000 1.049 32 A CA -0.465 51.623 52.037 0.086 0.000 0.760 32 A CB 0.134 19.176 19.000 0.071 0.000 1.274 32 A HN 0.539 nan 8.150 nan 0.000 0.412 33 F N 1.886 121.833 119.950 -0.006 0.000 2.506 33 F HA 0.209 4.734 4.527 -0.003 0.000 0.351 33 F C 1.288 177.126 175.800 0.063 0.000 1.136 33 F CA 0.608 58.606 58.000 -0.002 0.000 1.298 33 F CB 0.812 39.769 39.000 -0.072 0.000 1.145 33 F HN 0.510 nan 8.300 nan 0.000 0.593 34 E N 3.207 123.546 120.200 0.232 0.000 2.390 34 E HA 0.143 4.492 4.350 -0.001 0.000 0.261 34 E C -2.230 174.563 176.600 0.321 0.000 1.076 34 E CA -1.758 54.820 56.400 0.296 0.000 0.905 34 E CB 0.192 30.107 29.700 0.359 0.000 0.984 34 E HN 0.195 nan 8.360 nan 0.000 0.427 35 P HA 0.067 nan 4.420 nan 0.000 0.267 35 P C 0.562 178.037 177.300 0.291 0.000 1.205 35 P CA 0.648 63.900 63.100 0.252 0.000 0.765 35 P CB 0.452 32.283 31.700 0.218 0.000 0.828 36 G N 2.014 110.921 108.800 0.179 0.000 2.189 36 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.267 36 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.267 36 G C 1.017 175.958 174.900 0.068 0.000 0.975 36 G CA 0.250 45.438 45.100 0.146 0.000 0.644 36 G HN 0.512 nan 8.290 nan 0.000 0.537 37 V N 0.686 120.581 119.914 -0.031 0.000 2.332 37 V HA -0.148 3.971 4.120 -0.001 0.000 0.248 37 V C 2.608 178.547 176.094 -0.258 0.000 1.055 37 V CA 2.723 64.732 62.300 -0.485 0.000 1.038 37 V CB -0.315 31.262 31.823 -0.410 0.000 0.651 37 V HN 0.582 nan 8.190 nan 0.000 0.450 38 I N 0.948 121.505 120.570 -0.021 0.000 2.133 38 I HA -0.086 4.084 4.170 -0.001 0.000 0.238 38 I C 0.081 176.176 176.117 -0.036 0.000 1.074 38 I CA 1.745 63.061 61.300 0.027 0.000 1.342 38 I CB -1.824 36.164 38.000 -0.020 0.000 1.053 38 I HN 0.345 nan 8.210 nan 0.000 0.404 39 P HA -0.185 nan 4.420 nan 0.000 0.216 39 P C 1.328 178.612 177.300 -0.025 0.000 1.150 39 P CA 1.519 64.606 63.100 -0.021 0.000 0.837 39 P CB -0.156 31.544 31.700 -0.000 0.000 0.786 40 Q N -0.427 119.354 119.800 -0.031 0.000 2.123 40 Q HA 0.020 4.359 4.340 -0.001 0.000 0.199 40 Q C 2.511 178.460 176.000 -0.084 0.000 0.966 40 Q CA 0.906 56.709 55.803 -0.000 0.000 0.845 40 Q CB -0.821 28.001 28.738 0.140 0.000 0.907 40 Q HN 0.377 nan 8.270 nan 0.000 0.439 41 L N 0.184 121.272 121.223 -0.224 0.000 2.141 41 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 41 L C 2.343 179.114 176.870 -0.164 0.000 1.094 41 L CA 0.562 55.243 54.840 -0.266 0.000 0.763 41 L CB -0.405 41.409 42.059 -0.408 0.000 0.908 41 L HN 0.174 nan 8.230 nan 0.000 0.437 42 L N -0.000 121.158 121.223 -0.108 0.000 2.046 42 L HA -0.260 4.079 4.340 -0.001 0.000 0.208 42 L C 2.696 179.542 176.870 -0.041 0.000 1.077 42 L CA 1.471 56.270 54.840 -0.069 0.000 0.747 42 L CB -0.472 41.562 42.059 -0.043 0.000 0.896 42 L HN 0.283 nan 8.230 nan 0.000 0.432 43 K N 0.564 120.949 120.400 -0.025 0.000 2.103 43 K HA -0.144 4.175 4.320 -0.001 0.000 0.204 43 K C 2.150 178.766 176.600 0.027 0.000 1.052 43 K CA 1.018 57.308 56.287 0.005 0.000 0.945 43 K CB 0.020 32.531 32.500 0.018 0.000 0.722 43 K HN 0.199 nan 8.250 nan 0.000 0.443 44 L N 0.970 122.198 121.223 0.009 0.000 2.027 44 L HA -0.183 4.157 4.340 -0.001 0.000 0.206 44 L C 2.660 179.611 176.870 0.136 0.000 1.074 44 L CA 1.351 56.225 54.840 0.058 0.000 0.745 44 L CB -0.405 41.596 42.059 -0.097 0.000 0.898 44 L HN 0.258 nan 8.230 nan 0.000 0.433 45 Q N 0.015 119.824 119.800 0.014 0.000 2.096 45 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 45 Q C 2.191 178.191 176.000 -0.001 0.000 0.982 45 Q CA 1.503 57.300 55.803 -0.009 0.000 0.850 45 Q CB -0.114 28.577 28.738 -0.077 0.000 0.901 45 Q HN 0.426 nan 8.270 nan 0.000 0.422 46 K N -0.046 120.355 120.400 0.002 0.000 2.283 46 K HA -0.054 4.265 4.320 -0.001 0.000 0.202 46 K C 1.678 178.281 176.600 0.005 0.000 1.048 46 K CA 0.915 57.200 56.287 -0.003 0.000 0.948 46 K CB 0.046 32.545 32.500 -0.002 0.000 0.742 46 K HN 0.107 nan 8.250 nan 0.000 0.458 47 A N 0.086 122.932 122.820 0.043 0.000 2.238 47 A HA 0.188 4.508 4.320 -0.001 0.000 0.208 47 A C 1.306 178.842 177.584 -0.079 0.000 1.177 47 A CA 0.906 52.962 52.037 0.031 0.000 0.804 47 A CB -0.068 19.014 19.000 0.136 0.000 0.823 47 A HN 0.404 nan 8.150 nan 0.000 0.482 48 G N -2.509 106.240 108.800 -0.086 0.000 2.184 48 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.206 48 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.206 48 G C -0.047 174.697 174.900 -0.259 0.000 0.995 48 G CA -0.080 44.908 45.100 -0.187 0.000 0.651 48 G HN 0.356 nan 8.290 nan 0.000 0.511 49 Y N 1.664 121.897 120.300 -0.111 0.000 2.359 49 Y HA 0.527 5.076 4.550 -0.001 0.000 0.330 49 Y C 1.180 176.959 175.900 -0.201 0.000 1.143 49 Y CA 0.177 58.187 58.100 -0.149 0.000 1.318 49 Y CB 0.733 39.135 38.460 -0.097 0.000 1.234 49 Y HN 0.027 nan 8.280 nan 0.000 0.522 50 K N 3.556 123.873 120.400 -0.138 0.000 2.098 50 K HA 0.631 4.951 4.320 -0.001 0.000 0.258 50 K C -1.146 175.417 176.600 -0.062 0.000 0.973 50 K CA -0.708 55.492 56.287 -0.145 0.000 0.898 50 K CB 1.216 33.576 32.500 -0.234 0.000 1.057 50 K HN 0.504 nan 8.250 nan 0.000 0.447 51 L N 1.690 122.855 121.223 -0.097 0.000 2.346 51 L HA 0.594 4.933 4.340 -0.001 0.000 0.274 51 L C -0.832 176.050 176.870 0.021 0.000 1.007 51 L CA -1.228 53.521 54.840 -0.151 0.000 0.818 51 L CB 1.825 43.545 42.059 -0.566 0.000 1.284 51 L HN 0.245 nan 8.230 nan 0.000 0.424 52 V N 3.248 123.186 119.914 0.040 0.000 2.577 52 V HA 0.402 4.521 4.120 -0.001 0.000 0.303 52 V C -0.293 175.927 176.094 0.210 0.000 1.042 52 V CA -0.391 61.963 62.300 0.089 0.000 0.872 52 V CB 2.160 33.830 31.823 -0.255 0.000 0.998 52 V HN 0.781 nan 8.190 nan 0.000 0.423 53 M N 5.655 125.351 119.600 0.161 0.000 2.264 53 M HA 0.699 5.179 4.480 -0.001 0.000 0.352 53 M C -1.229 175.096 176.300 0.042 0.000 1.173 53 M CA -0.432 54.851 55.300 -0.028 0.000 1.075 53 M CB 1.168 33.529 32.600 -0.398 0.000 1.621 53 M HN 0.739 nan 8.290 nan 0.000 0.457 54 I N 4.172 124.777 120.570 0.058 0.000 2.534 54 I HA 0.429 4.598 4.170 -0.001 0.000 0.286 54 I C -1.498 174.644 176.117 0.042 0.000 1.094 54 I CA 0.158 61.496 61.300 0.063 0.000 1.055 54 I CB 1.991 40.047 38.000 0.095 0.000 1.225 54 I HN 0.730 nan 8.210 nan 0.000 0.435 55 T N 5.189 119.756 114.554 0.021 0.000 2.912 55 T HA 0.487 4.836 4.350 -0.001 0.000 0.299 55 T C -1.143 173.557 174.700 -0.001 0.000 1.052 55 T CA -0.642 61.471 62.100 0.021 0.000 0.996 55 T CB 1.050 69.940 68.868 0.036 0.000 1.070 55 T HN 0.536 nan 8.240 nan 0.000 0.465 56 N N 3.993 122.700 118.700 0.012 0.000 2.434 56 N HA 0.343 5.082 4.740 -0.001 0.000 0.272 56 N C -0.673 174.846 175.510 0.016 0.000 1.040 56 N CA -0.351 52.699 53.050 0.000 0.000 0.956 56 N CB 1.305 39.797 38.487 0.008 0.000 1.108 56 N HN 0.506 nan 8.380 nan 0.000 0.481 57 Q N 1.553 121.338 119.800 -0.025 0.000 2.798 57 Q HA 0.183 4.523 4.340 -0.001 0.000 0.250 57 Q C -1.150 174.878 176.000 0.047 0.000 1.006 57 Q CA -0.650 55.169 55.803 0.025 0.000 0.759 57 Q CB 0.590 29.221 28.738 -0.178 0.000 1.201 57 Q HN 0.413 nan 8.270 nan 0.000 0.486 58 D N 1.045 121.505 120.400 0.100 0.000 2.570 58 D HA 0.106 4.745 4.640 -0.001 0.000 0.243 58 D C 1.331 177.707 176.300 0.126 0.000 1.171 58 D CA 1.454 55.502 54.000 0.080 0.000 0.879 58 D CB 0.300 41.138 40.800 0.062 0.000 1.143 58 D HN 0.754 nan 8.370 nan 0.000 0.511 59 G N 1.915 110.742 108.800 0.045 0.000 2.153 59 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.252 59 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.252 59 G C 0.289 175.199 174.900 0.017 0.000 0.994 59 G CA 0.088 45.215 45.100 0.045 0.000 0.698 59 G HN 0.551 nan 8.290 nan 0.000 0.521 60 L N 0.281 121.424 121.223 -0.133 0.000 2.490 60 L HA 0.526 4.865 4.340 -0.001 0.000 0.274 60 L C 1.589 178.250 176.870 -0.348 0.000 1.201 60 L CA 1.986 56.547 54.840 -0.466 0.000 0.869 60 L CB 0.689 42.261 42.059 -0.812 0.000 1.123 60 L HN 1.582 nan 8.230 nan 0.000 0.484 61 G N 2.023 110.633 108.800 -0.316 0.000 2.345 61 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 61 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 61 G C 0.482 175.328 174.900 -0.089 0.000 1.058 61 G CA 0.564 45.550 45.100 -0.191 0.000 0.632 61 G HN 1.085 nan 8.290 nan 0.000 0.508 62 T N -0.844 113.678 114.554 -0.053 0.000 2.771 62 T HA 0.497 4.846 4.350 -0.001 0.000 0.290 62 T C 1.608 176.328 174.700 0.033 0.000 1.005 62 T CA 1.040 63.139 62.100 -0.003 0.000 0.944 62 T CB 1.119 69.993 68.868 0.011 0.000 1.147 62 T HN 0.658 nan 8.240 nan 0.000 0.534 63 Q N 0.655 120.478 119.800 0.039 0.000 2.297 63 Q HA 0.038 4.377 4.340 -0.001 0.000 0.204 63 Q C 2.194 178.237 176.000 0.072 0.000 0.962 63 Q CA 1.566 57.400 55.803 0.051 0.000 0.879 63 Q CB -0.978 27.781 28.738 0.035 0.000 0.947 63 Q HN 0.760 nan 8.270 nan 0.000 0.462 64 S N -0.736 115.010 115.700 0.077 0.000 2.423 64 S HA -0.018 4.451 4.470 -0.001 0.000 0.231 64 S C 0.313 175.008 174.600 0.159 0.000 1.014 64 S CA 0.366 58.617 58.200 0.085 0.000 0.965 64 S CB -0.128 63.112 63.200 0.066 0.000 0.785 64 S HN 0.383 nan 8.310 nan 0.000 0.495 65 F N 2.466 122.412 119.950 -0.008 0.000 3.050 65 F HA 0.544 5.070 4.527 -0.003 0.000 0.382 65 F C -3.317 172.473 175.800 -0.016 0.000 1.246 65 F CA -3.361 54.635 58.000 -0.007 0.000 1.217 65 F CB 1.079 40.068 39.000 -0.019 0.000 1.795 65 F HN -0.089 nan 8.300 nan 0.000 0.622 66 P HA 0.072 nan 4.420 nan 0.000 0.267 66 P C 0.724 178.023 177.300 -0.003 0.000 1.205 66 P CA 0.390 63.539 63.100 0.082 0.000 0.765 66 P CB 0.921 32.682 31.700 0.102 0.000 0.828 67 Q N 5.050 124.801 119.800 -0.083 0.000 2.096 67 Q HA -0.270 4.070 4.340 -0.001 0.000 0.208 67 Q C 1.890 177.903 176.000 0.022 0.000 0.993 67 Q CA 2.785 58.524 55.803 -0.107 0.000 0.862 67 Q CB -1.127 27.556 28.738 -0.092 0.000 0.915 67 Q HN 0.529 nan 8.270 nan 0.000 0.416 68 A N -0.176 122.669 122.820 0.041 0.000 2.067 68 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 68 A C 1.606 179.234 177.584 0.074 0.000 1.158 68 A CA 1.519 53.595 52.037 0.065 0.000 0.661 68 A CB -0.431 18.604 19.000 0.059 0.000 0.801 68 A HN 0.444 nan 8.150 nan 0.000 0.452 69 D N -1.065 119.400 120.400 0.107 0.000 2.149 69 D HA -0.084 4.556 4.640 -0.001 0.000 0.201 69 D C 1.549 177.940 176.300 0.152 0.000 0.972 69 D CA 1.041 55.122 54.000 0.136 0.000 0.835 69 D CB -0.383 40.558 40.800 0.234 0.000 0.966 69 D HN 0.536 nan 8.370 nan 0.000 0.476 70 F N 1.731 121.679 119.950 -0.004 0.000 2.128 70 F HA -0.134 4.393 4.527 -0.001 0.000 0.295 70 F C 1.696 177.446 175.800 -0.083 0.000 1.100 70 F CA 1.150 59.091 58.000 -0.098 0.000 1.260 70 F CB 0.083 38.765 39.000 -0.530 0.000 1.009 70 F HN -0.255 nan 8.300 nan 0.000 0.476 71 D N 0.587 121.029 120.400 0.071 0.000 2.116 71 D HA -0.164 4.475 4.640 -0.001 0.000 0.193 71 D C 2.466 178.721 176.300 -0.073 0.000 0.998 71 D CA 1.609 55.629 54.000 0.034 0.000 0.836 71 D CB -1.184 39.681 40.800 0.109 0.000 0.951 71 D HN 0.456 nan 8.370 nan 0.000 0.449 72 G N 1.390 110.131 108.800 -0.097 0.000 2.545 72 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 72 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 72 G C -0.778 173.928 174.900 -0.323 0.000 1.218 72 G CA 1.010 46.058 45.100 -0.087 0.000 0.787 72 G HN 0.317 nan 8.290 nan 0.000 0.571 73 P HA -0.025 nan 4.420 nan 0.000 0.219 73 P C 1.322 178.461 177.300 -0.268 0.000 1.150 73 P CA 1.342 64.136 63.100 -0.510 0.000 0.814 73 P CB -0.073 31.303 31.700 -0.540 0.000 0.787 74 H N 0.145 118.910 119.070 -0.509 0.000 2.321 74 H HA -0.106 4.448 4.556 -0.002 0.000 0.300 74 H C 1.734 176.940 175.328 -0.203 0.000 1.087 74 H CA 1.982 57.730 56.048 -0.500 0.000 1.319 74 H CB -0.581 28.579 29.762 -1.003 0.000 1.379 74 H HN -0.067 nan 8.280 nan 0.000 0.501 75 N N 0.190 118.790 118.700 -0.167 0.000 2.120 75 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 75 N C 2.038 177.518 175.510 -0.050 0.000 1.024 75 N CA 1.153 54.145 53.050 -0.096 0.000 0.852 75 N CB -0.629 37.870 38.487 0.020 0.000 1.003 75 N HN 0.340 nan 8.380 nan 0.000 0.424 76 L N 0.966 122.206 121.223 0.029 0.000 2.046 76 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 76 L C 2.218 179.113 176.870 0.042 0.000 1.077 76 L CA 1.446 56.333 54.840 0.079 0.000 0.747 76 L CB -0.602 41.590 42.059 0.222 0.000 0.896 76 L HN 0.189 nan 8.230 nan 0.000 0.432 77 M N -1.621 117.972 119.600 -0.011 0.000 2.082 77 M HA -0.275 4.204 4.480 -0.001 0.000 0.258 77 M C 2.077 178.382 176.300 0.009 0.000 1.069 77 M CA 1.954 57.245 55.300 -0.015 0.000 1.102 77 M CB -0.068 32.404 32.600 -0.214 0.000 1.336 77 M HN 0.320 nan 8.290 nan 0.000 0.404 78 M N -0.094 119.466 119.600 -0.066 0.000 2.159 78 M HA -0.199 4.280 4.480 -0.001 0.000 0.263 78 M C 2.136 178.498 176.300 0.104 0.000 1.063 78 M CA 1.554 56.885 55.300 0.050 0.000 1.110 78 M CB -1.719 30.814 32.600 -0.112 0.000 1.374 78 M HN 0.431 nan 8.290 nan 0.000 0.411 79 Q N 0.742 120.564 119.800 0.037 0.000 2.084 79 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 79 Q C 1.933 177.944 176.000 0.019 0.000 0.978 79 Q CA 1.300 57.123 55.803 0.032 0.000 0.844 79 Q CB -0.153 28.593 28.738 0.013 0.000 0.898 79 Q HN 0.381 nan 8.270 nan 0.000 0.426 80 I N 0.589 121.144 120.570 -0.024 0.000 2.099 80 I HA -0.260 3.909 4.170 -0.001 0.000 0.239 80 I C 2.314 178.387 176.117 -0.074 0.000 1.066 80 I CA 1.153 62.370 61.300 -0.138 0.000 1.324 80 I CB -1.722 36.073 38.000 -0.342 0.000 1.037 80 I HN 0.094 nan 8.210 nan 0.000 0.401 81 F N 1.718 121.731 119.950 0.105 0.000 2.043 81 F HA -0.236 4.292 4.527 0.000 0.000 0.297 81 F C 2.852 178.679 175.800 0.046 0.000 1.121 81 F CA 1.965 60.031 58.000 0.110 0.000 1.199 81 F CB -1.702 37.451 39.000 0.255 0.000 0.968 81 F HN 0.062 nan 8.300 nan 0.000 0.478 82 T N -0.317 114.386 114.554 0.248 0.000 2.635 82 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 82 T C 2.260 177.003 174.700 0.071 0.000 1.040 82 T CA 2.072 64.251 62.100 0.133 0.000 1.156 82 T CB -0.812 68.119 68.868 0.106 0.000 0.863 82 T HN 0.419 nan 8.240 nan 0.000 0.430 83 S N 1.363 117.091 115.700 0.046 0.000 2.419 83 S HA -0.128 4.342 4.470 -0.001 0.000 0.233 83 S C 1.827 176.426 174.600 -0.002 0.000 1.016 83 S CA 0.709 58.914 58.200 0.009 0.000 0.974 83 S CB -0.333 62.858 63.200 -0.015 0.000 0.786 83 S HN 0.342 nan 8.310 nan 0.000 0.492 84 Q N 0.503 120.307 119.800 0.007 0.000 2.360 84 Q HA 0.317 4.656 4.340 -0.001 0.000 0.202 84 Q C 1.497 177.501 176.000 0.007 0.000 0.915 84 Q CA 0.713 56.512 55.803 -0.006 0.000 0.943 84 Q CB 0.199 28.922 28.738 -0.026 0.000 1.064 84 Q HN 0.816 nan 8.270 nan 0.000 0.511 85 G N -0.088 108.724 108.800 0.020 0.000 2.179 85 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.220 85 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.220 85 G C 0.032 174.919 174.900 -0.022 0.000 0.990 85 G CA 0.047 45.146 45.100 -0.002 0.000 0.646 85 G HN 0.190 nan 8.290 nan 0.000 0.517 86 V N 2.883 122.803 119.914 0.009 0.000 2.408 86 V HA 0.498 4.617 4.120 -0.001 0.000 0.267 86 V C -0.044 175.966 176.094 -0.141 0.000 1.047 86 V CA -0.239 61.998 62.300 -0.106 0.000 0.937 86 V CB 1.444 33.242 31.823 -0.043 0.000 0.999 86 V HN 0.362 nan 8.190 nan 0.000 0.472 87 Q N 4.696 124.338 119.800 -0.265 0.000 2.331 87 Q HA 0.505 4.845 4.340 -0.001 0.000 0.267 87 Q C -1.125 174.663 176.000 -0.353 0.000 1.006 87 Q CA -0.398 55.300 55.803 -0.174 0.000 0.818 87 Q CB 2.372 31.072 28.738 -0.064 0.000 1.276 87 Q HN 0.577 nan 8.270 nan 0.000 0.450 88 F N 1.671 121.590 119.950 -0.052 0.000 2.410 88 F HA 0.141 4.667 4.527 -0.001 0.000 0.349 88 F C 1.265 177.078 175.800 0.021 0.000 1.117 88 F CA -0.389 57.585 58.000 -0.043 0.000 1.104 88 F CB 1.040 40.003 39.000 -0.061 0.000 1.122 88 F HN 0.432 nan 8.300 nan 0.000 0.483 89 D N 1.380 121.888 120.400 0.180 0.000 2.117 89 D HA -0.088 4.551 4.640 -0.001 0.000 0.197 89 D C 0.194 176.618 176.300 0.206 0.000 0.987 89 D CA 1.598 55.709 54.000 0.185 0.000 0.829 89 D CB 0.233 41.175 40.800 0.237 0.000 0.961 89 D HN 0.583 nan 8.370 nan 0.000 0.460 90 E N -1.030 119.307 120.200 0.229 0.000 2.408 90 E HA 0.474 4.823 4.350 -0.001 0.000 0.275 90 E C -1.344 175.360 176.600 0.174 0.000 0.935 90 E CA -0.706 55.814 56.400 0.200 0.000 0.775 90 E CB 3.341 33.178 29.700 0.227 0.000 1.277 90 E HN -0.318 nan 8.360 nan 0.000 0.455 91 V N 3.052 123.043 119.914 0.130 0.000 2.326 91 V HA 0.327 4.446 4.120 -0.001 0.000 0.281 91 V C -0.622 175.515 176.094 0.071 0.000 1.015 91 V CA -0.552 61.796 62.300 0.080 0.000 0.823 91 V CB 0.699 32.588 31.823 0.110 0.000 1.009 91 V HN 0.443 nan 8.190 nan 0.000 0.436 92 L N 6.626 127.886 121.223 0.061 0.000 2.287 92 L HA 0.646 4.985 4.340 -0.001 0.000 0.287 92 L C -0.588 176.285 176.870 0.004 0.000 1.022 92 L CA -0.239 54.630 54.840 0.049 0.000 0.814 92 L CB 1.419 43.530 42.059 0.085 0.000 1.217 92 L HN 0.467 nan 8.230 nan 0.000 0.420 93 I N 2.861 123.409 120.570 -0.038 0.000 2.466 93 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 93 I C -0.520 175.529 176.117 -0.114 0.000 1.026 93 I CA -0.496 60.742 61.300 -0.103 0.000 1.078 93 I CB 2.291 40.169 38.000 -0.203 0.000 1.249 93 I HN 0.586 nan 8.210 nan 0.000 0.429 94 C N 8.845 128.084 119.300 -0.101 0.000 2.255 94 C HA 0.527 4.986 4.460 -0.001 0.000 0.326 94 C C -1.594 173.271 174.990 -0.210 0.000 1.258 94 C CA -1.607 57.348 59.018 -0.106 0.000 1.676 94 C CB 0.480 28.226 27.740 0.011 0.000 2.314 94 C HN 0.611 nan 8.230 nan 0.000 0.509 95 P HA 0.156 nan 4.420 nan 0.000 0.261 95 P C -0.247 176.854 177.300 -0.332 0.000 1.352 95 P CA 0.339 63.194 63.100 -0.409 0.000 0.891 95 P CB -0.255 31.153 31.700 -0.487 0.000 1.383 96 H N -0.474 118.560 119.070 -0.061 0.000 2.495 96 H HA 0.378 4.933 4.556 -0.001 0.000 0.350 96 H C 0.597 175.911 175.328 -0.025 0.000 1.202 96 H CA -0.761 55.262 56.048 -0.041 0.000 1.322 96 H CB 0.711 30.450 29.762 -0.038 0.000 1.544 96 H HN -0.117 nan 8.280 nan 0.000 0.565 97 L N 2.833 124.134 121.223 0.129 0.000 2.395 97 L HA 0.151 4.490 4.340 -0.001 0.000 0.269 97 L C -1.159 175.738 176.870 0.045 0.000 1.133 97 L CA -1.801 53.077 54.840 0.062 0.000 0.812 97 L CB 0.915 43.002 42.059 0.046 0.000 1.125 97 L HN 0.595 nan 8.230 nan 0.000 0.452 98 P HA -0.188 nan 4.420 nan 0.000 0.219 98 P C 1.056 178.352 177.300 -0.008 0.000 1.146 98 P CA 1.271 64.371 63.100 -0.000 0.000 0.808 98 P CB 0.168 31.860 31.700 -0.014 0.000 0.779 99 A N 0.248 123.066 122.820 -0.004 0.000 2.014 99 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 99 A C 1.927 179.500 177.584 -0.019 0.000 1.163 99 A CA 1.525 53.556 52.037 -0.010 0.000 0.652 99 A CB -1.192 17.806 19.000 -0.004 0.000 0.808 99 A HN 0.048 nan 8.150 nan 0.000 0.449 100 D N 0.000 120.390 120.400 -0.017 0.000 2.228 100 D HA -0.141 4.498 4.640 -0.001 0.000 0.203 100 D C 0.333 176.583 176.300 -0.083 0.000 0.988 100 D CA 1.246 55.216 54.000 -0.049 0.000 0.864 100 D CB -0.421 40.350 40.800 -0.048 0.000 0.928 100 D HN 0.657 nan 8.370 nan 0.000 0.469 101 E N -0.492 119.670 120.200 -0.064 0.000 2.328 101 E HA -0.238 4.111 4.350 -0.001 0.000 0.233 101 E C 0.451 176.987 176.600 -0.106 0.000 1.219 101 E CA 0.259 56.618 56.400 -0.068 0.000 0.717 101 E CB -2.098 27.571 29.700 -0.053 0.000 1.210 101 E HN 0.547 nan 8.360 nan 0.000 0.381 102 C N -1.378 117.824 119.300 -0.163 0.000 2.745 102 C HA 0.091 4.550 4.460 -0.001 0.000 0.387 102 C C 1.679 176.599 174.990 -0.117 0.000 1.312 102 C CA -0.256 58.617 59.018 -0.242 0.000 2.204 102 C CB 0.811 28.264 27.740 -0.478 0.000 2.686 102 C HN 0.285 nan 8.230 nan 0.000 0.705 103 D N 0.295 120.636 120.400 -0.098 0.000 2.317 103 D HA -0.014 4.625 4.640 -0.001 0.000 0.211 103 D C 1.864 178.154 176.300 -0.017 0.000 0.966 103 D CA 1.391 55.363 54.000 -0.047 0.000 0.876 103 D CB -0.120 40.657 40.800 -0.039 0.000 0.927 103 D HN 0.898 nan 8.370 nan 0.000 0.519 104 C N -0.258 119.048 119.300 0.010 0.000 2.926 104 C HA 0.354 4.814 4.460 -0.001 0.000 0.272 104 C C 1.222 176.236 174.990 0.040 0.000 1.249 104 C CA -0.926 58.116 59.018 0.039 0.000 1.691 104 C CB -0.950 26.837 27.740 0.078 0.000 1.983 104 C HN -0.063 nan 8.230 nan 0.000 0.615 105 R N 2.676 123.199 120.500 0.038 0.000 2.296 105 R HA 0.245 4.584 4.340 -0.001 0.000 0.323 105 R C -0.267 176.036 176.300 0.006 0.000 1.067 105 R CA 0.009 56.127 56.100 0.030 0.000 0.946 105 R CB 0.413 30.731 30.300 0.030 0.000 0.991 105 R HN 0.485 nan 8.270 nan 0.000 0.448 106 K N 5.840 126.241 120.400 0.002 0.000 2.550 106 K HA -0.033 4.286 4.320 -0.001 0.000 0.280 106 K C -1.630 174.964 176.600 -0.010 0.000 0.987 106 K CA -0.648 55.635 56.287 -0.007 0.000 1.048 106 K CB 0.430 32.929 32.500 -0.001 0.000 0.879 106 K HN 0.499 nan 8.250 nan 0.000 0.491 107 P HA 0.006 nan 4.420 nan 0.000 0.256 107 P C -0.798 176.484 177.300 -0.030 0.000 1.384 107 P CA 0.165 63.251 63.100 -0.023 0.000 0.879 107 P CB 0.350 32.037 31.700 -0.021 0.000 1.403 108 K N 0.432 120.817 120.400 -0.025 0.000 2.380 108 K HA 0.098 4.417 4.320 -0.001 0.000 0.267 108 K C 1.264 177.843 176.600 -0.035 0.000 0.990 108 K CA -0.013 56.258 56.287 -0.027 0.000 0.946 108 K CB 1.035 33.522 32.500 -0.021 0.000 0.937 108 K HN -0.131 nan 8.250 nan 0.000 0.491 109 V N -0.681 119.209 119.914 -0.040 0.000 3.621 109 V HA 0.068 4.187 4.120 -0.001 0.000 0.285 109 V C 1.688 177.762 176.094 -0.033 0.000 1.346 109 V CA 0.187 62.454 62.300 -0.055 0.000 1.104 109 V CB 0.065 31.847 31.823 -0.068 0.000 0.913 109 V HN 0.650 nan 8.190 nan 0.000 0.432 110 K N 1.683 122.073 120.400 -0.018 0.000 2.044 110 K HA -0.080 4.240 4.320 -0.001 0.000 0.210 110 K C 1.753 178.361 176.600 0.013 0.000 1.049 110 K CA 2.207 58.491 56.287 -0.004 0.000 0.927 110 K CB -0.834 31.665 32.500 -0.002 0.000 0.713 110 K HN 0.582 nan 8.250 nan 0.000 0.443 111 L N 0.265 121.499 121.223 0.019 0.000 2.191 111 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 111 L C 1.665 178.590 176.870 0.090 0.000 1.103 111 L CA 1.019 55.886 54.840 0.046 0.000 0.769 111 L CB -0.259 41.824 42.059 0.040 0.000 0.908 111 L HN 0.143 nan 8.230 nan 0.000 0.438 112 V N -3.557 116.394 119.914 0.061 0.000 3.376 112 V HA 0.063 4.182 4.120 -0.001 0.000 0.313 112 V C 1.865 178.048 176.094 0.148 0.000 1.393 112 V CA 0.210 62.598 62.300 0.146 0.000 1.125 112 V CB -0.458 31.284 31.823 -0.135 0.000 1.037 112 V HN 0.504 nan 8.190 nan 0.000 0.440 113 E N 1.947 122.181 120.200 0.056 0.000 2.130 113 E HA -0.353 3.996 4.350 -0.001 0.000 0.196 113 E C 2.169 178.762 176.600 -0.011 0.000 0.998 113 E CA 1.904 58.310 56.400 0.011 0.000 0.806 113 E CB -0.444 29.253 29.700 -0.004 0.000 0.738 113 E HN 0.627 nan 8.360 nan 0.000 0.459 114 R N -0.092 120.368 120.500 -0.067 0.000 2.148 114 R HA -0.127 4.212 4.340 -0.001 0.000 0.227 114 R C 1.309 177.453 176.300 -0.261 0.000 1.103 114 R CA 1.246 57.226 56.100 -0.199 0.000 0.983 114 R CB -0.155 29.953 30.300 -0.319 0.000 0.874 114 R HN 0.306 nan 8.270 nan 0.000 0.451 115 Y N -0.311 119.973 120.300 -0.027 0.000 2.546 115 Y HA 0.047 4.597 4.550 -0.001 0.000 0.287 115 Y C 1.502 177.396 175.900 -0.011 0.000 1.158 115 Y CA 0.372 58.461 58.100 -0.019 0.000 1.307 115 Y CB 0.304 38.765 38.460 0.001 0.000 1.036 115 Y HN 0.029 nan 8.280 nan 0.000 0.532 116 L N -0.825 120.443 121.223 0.076 0.000 2.554 116 L HA 0.296 4.635 4.340 -0.001 0.000 0.225 116 L C 1.370 178.254 176.870 0.024 0.000 1.104 116 L CA -0.334 54.528 54.840 0.036 0.000 0.866 116 L CB -0.385 41.675 42.059 0.001 0.000 1.047 116 L HN 0.059 nan 8.230 nan 0.000 0.468 117 A N 0.424 123.251 122.820 0.011 0.000 2.547 117 A HA -0.058 4.261 4.320 -0.001 0.000 0.233 117 A C 1.335 178.936 177.584 0.027 0.000 1.067 117 A CA 0.009 52.050 52.037 0.006 0.000 0.763 117 A CB 0.286 19.277 19.000 -0.014 0.000 1.007 117 A HN 0.178 nan 8.150 nan 0.000 0.506 118 E N 0.418 120.631 120.200 0.021 0.000 2.150 118 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 118 E C 1.093 177.717 176.600 0.040 0.000 0.985 118 E CA 1.539 57.955 56.400 0.028 0.000 0.814 118 E CB 0.041 29.752 29.700 0.018 0.000 0.752 118 E HN 0.779 nan 8.360 nan 0.000 0.466 119 Q N -1.203 118.622 119.800 0.043 0.000 2.175 119 Q HA 0.350 4.689 4.340 -0.001 0.000 0.225 119 Q C 1.163 177.213 176.000 0.084 0.000 0.837 119 Q CA 0.168 56.005 55.803 0.056 0.000 1.032 119 Q CB 1.153 29.916 28.738 0.041 0.000 1.137 119 Q HN 0.101 nan 8.270 nan 0.000 0.483 120 A N 1.044 123.923 122.820 0.098 0.000 1.968 120 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 120 A C 0.972 178.719 177.584 0.273 0.000 1.169 120 A CA 0.979 53.100 52.037 0.140 0.000 0.638 120 A CB -0.042 19.012 19.000 0.090 0.000 0.812 120 A HN 0.529 nan 8.150 nan 0.000 0.446 121 M N -2.925 116.832 119.600 0.263 0.000 2.644 121 M HA 0.499 4.978 4.480 -0.001 0.000 0.273 121 M C -2.066 174.360 176.300 0.209 0.000 1.253 121 M CA -0.841 54.665 55.300 0.344 0.000 0.852 121 M CB 1.503 34.435 32.600 0.553 0.000 1.708 121 M HN -0.084 nan 8.290 nan 0.000 0.471 122 D N 1.340 121.850 120.400 0.182 0.000 2.422 122 D HA 0.312 4.951 4.640 -0.001 0.000 0.227 122 D C 0.592 176.965 176.300 0.123 0.000 1.190 122 D CA 0.079 54.145 54.000 0.110 0.000 0.905 122 D CB 0.686 41.522 40.800 0.059 0.000 1.034 122 D HN 0.675 nan 8.370 nan 0.000 0.507 123 R N 2.514 123.073 120.500 0.099 0.000 2.120 123 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 123 R C 1.910 178.219 176.300 0.016 0.000 1.123 123 R CA 1.286 57.429 56.100 0.072 0.000 0.975 123 R CB -0.076 30.252 30.300 0.046 0.000 0.866 123 R HN 0.473 nan 8.270 nan 0.000 0.446 124 A N 1.308 124.136 122.820 0.013 0.000 1.940 124 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 124 A C 1.140 178.703 177.584 -0.035 0.000 1.176 124 A CA 1.613 53.643 52.037 -0.012 0.000 0.631 124 A CB -0.273 18.733 19.000 0.010 0.000 0.814 124 A HN 0.416 nan 8.150 nan 0.000 0.446 125 N N -0.868 117.843 118.700 0.019 0.000 2.282 125 N HA 0.221 4.960 4.740 -0.001 0.000 0.240 125 N C -0.797 174.851 175.510 0.230 0.000 1.182 125 N CA -0.100 53.017 53.050 0.111 0.000 0.874 125 N CB 0.946 39.510 38.487 0.128 0.000 1.126 125 N HN 0.163 nan 8.380 nan 0.000 0.516 126 S N 0.040 115.784 115.700 0.073 0.000 2.593 126 S HA 0.536 5.005 4.470 -0.001 0.000 0.297 126 S C -1.092 173.518 174.600 0.017 0.000 1.112 126 S CA -0.369 57.986 58.200 0.259 0.000 1.043 126 S CB 1.125 64.543 63.200 0.363 0.000 1.054 126 S HN 0.130 nan 8.310 nan 0.000 0.516 127 Y N -0.211 120.261 120.300 0.288 0.000 2.534 127 Y HA 0.464 5.013 4.550 -0.001 0.000 0.345 127 Y C -0.527 175.545 175.900 0.286 0.000 1.031 127 Y CA -1.104 57.125 58.100 0.215 0.000 1.022 127 Y CB 1.350 39.878 38.460 0.114 0.000 1.292 127 Y HN 0.295 nan 8.280 nan 0.000 0.459 128 V N 4.630 124.754 119.914 0.351 0.000 2.383 128 V HA 0.360 4.479 4.120 -0.001 0.000 0.275 128 V C -0.208 176.022 176.094 0.226 0.000 1.036 128 V CA -0.512 61.958 62.300 0.283 0.000 0.889 128 V CB 0.864 32.778 31.823 0.152 0.000 0.985 128 V HN 0.524 nan 8.190 nan 0.000 0.459 129 I N 4.490 125.180 120.570 0.199 0.000 2.362 129 I HA 0.799 4.969 4.170 -0.001 0.000 0.289 129 I C 0.609 176.792 176.117 0.111 0.000 0.994 129 I CA 0.094 61.464 61.300 0.116 0.000 1.158 129 I CB 1.663 39.705 38.000 0.070 0.000 1.315 129 I HN 0.778 nan 8.210 nan 0.000 0.451 130 G N 3.905 112.759 108.800 0.090 0.000 2.601 130 G HA2 0.228 4.187 3.960 -0.001 0.000 0.291 130 G HA3 0.228 4.187 3.960 -0.001 0.000 0.291 130 G C -0.544 174.425 174.900 0.115 0.000 1.456 130 G CA -0.460 44.700 45.100 0.099 0.000 0.804 130 G HN 0.586 nan 8.290 nan 0.000 0.499 131 D N -0.928 119.553 120.400 0.135 0.000 2.339 131 D HA 0.072 4.711 4.640 -0.001 0.000 0.217 131 D C 0.682 177.027 176.300 0.075 0.000 1.050 131 D CA 0.133 54.216 54.000 0.139 0.000 0.856 131 D CB 0.748 41.675 40.800 0.211 0.000 0.922 131 D HN 0.287 nan 8.370 nan 0.000 0.518 132 R N -0.373 120.162 120.500 0.058 0.000 2.873 132 R HA 0.629 4.969 4.340 -0.001 0.000 0.264 132 R C 0.846 177.159 176.300 0.021 0.000 1.026 132 R CA -0.321 55.798 56.100 0.032 0.000 1.002 132 R CB 1.489 31.801 30.300 0.020 0.000 1.174 132 R HN -0.067 nan 8.270 nan 0.000 0.488 133 A N 0.495 123.320 122.820 0.009 0.000 1.948 133 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 133 A C 1.995 179.582 177.584 0.004 0.000 1.177 133 A CA 2.427 54.467 52.037 0.004 0.000 0.636 133 A CB -0.970 18.028 19.000 -0.003 0.000 0.815 133 A HN 0.906 nan 8.150 nan 0.000 0.449 134 T N -2.123 112.432 114.554 0.001 0.000 2.867 134 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 134 T C 1.350 176.053 174.700 0.006 0.000 1.057 134 T CA 1.382 63.481 62.100 -0.002 0.000 1.136 134 T CB -0.475 68.388 68.868 -0.008 0.000 0.874 134 T HN 0.471 nan 8.240 nan 0.000 0.466 135 D N 1.618 122.030 120.400 0.020 0.000 2.117 135 D HA -0.053 4.587 4.640 -0.001 0.000 0.197 135 D C 2.137 178.455 176.300 0.030 0.000 0.987 135 D CA 0.934 54.954 54.000 0.033 0.000 0.829 135 D CB -0.130 40.703 40.800 0.055 0.000 0.961 135 D HN 0.332 nan 8.370 nan 0.000 0.460 136 I N 0.976 121.562 120.570 0.027 0.000 2.315 136 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 136 I C 2.463 178.585 176.117 0.009 0.000 1.117 136 I CA 0.964 62.279 61.300 0.025 0.000 1.404 136 I CB -1.022 36.990 38.000 0.021 0.000 1.071 136 I HN -0.012 nan 8.210 nan 0.000 0.419 137 Q N 1.182 120.983 119.800 0.001 0.000 2.079 137 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 137 Q C 2.142 178.130 176.000 -0.019 0.000 0.974 137 Q CA 1.347 57.144 55.803 -0.009 0.000 0.840 137 Q CB -0.564 28.167 28.738 -0.011 0.000 0.898 137 Q HN 0.397 nan 8.270 nan 0.000 0.430 138 L N 0.338 121.548 121.223 -0.021 0.000 2.013 138 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 138 L C 2.094 178.928 176.870 -0.060 0.000 1.073 138 L CA 2.529 57.343 54.840 -0.043 0.000 0.753 138 L CB -1.217 40.817 42.059 -0.041 0.000 0.890 138 L HN 0.245 nan 8.230 nan 0.000 0.432 139 A N -0.880 121.920 122.820 -0.033 0.000 1.892 139 A HA -0.316 4.003 4.320 -0.001 0.000 0.218 139 A C 2.344 179.904 177.584 -0.039 0.000 1.188 139 A CA 2.055 54.074 52.037 -0.030 0.000 0.631 139 A CB -0.868 18.141 19.000 0.015 0.000 0.822 139 A HN 0.678 nan 8.150 nan 0.000 0.447 140 E N -0.214 119.970 120.200 -0.027 0.000 2.051 140 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 140 E C 1.675 178.254 176.600 -0.034 0.000 0.991 140 E CA 1.385 57.769 56.400 -0.026 0.000 0.799 140 E CB -0.181 29.509 29.700 -0.017 0.000 0.748 140 E HN 0.572 nan 8.360 nan 0.000 0.449 141 N N 0.126 118.801 118.700 -0.040 0.000 2.272 141 N HA -0.146 4.593 4.740 -0.001 0.000 0.185 141 N C 1.547 177.021 175.510 -0.060 0.000 1.014 141 N CA 1.208 54.230 53.050 -0.046 0.000 0.870 141 N CB -0.136 38.322 38.487 -0.047 0.000 0.975 141 N HN 0.329 nan 8.380 nan 0.000 0.433 142 M N -0.914 118.637 119.600 -0.082 0.000 2.556 142 M HA 0.143 4.622 4.480 -0.001 0.000 0.245 142 M C 0.739 176.999 176.300 -0.066 0.000 1.128 142 M CA 0.235 55.471 55.300 -0.107 0.000 1.069 142 M CB 0.313 32.792 32.600 -0.202 0.000 1.469 142 M HN 0.182 nan 8.290 nan 0.000 0.494 143 G N 2.836 111.608 108.800 -0.047 0.000 2.198 143 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.257 143 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.257 143 G C 0.024 174.906 174.900 -0.031 0.000 1.042 143 G CA 0.655 45.736 45.100 -0.031 0.000 0.791 143 G HN 0.627 nan 8.290 nan 0.000 0.502 144 I N -4.433 116.112 120.570 -0.043 0.000 3.322 144 I HA 0.632 4.801 4.170 -0.001 0.000 0.313 144 I C -0.213 175.854 176.117 -0.084 0.000 1.129 144 I CA -1.742 59.524 61.300 -0.057 0.000 0.963 144 I CB 1.360 39.352 38.000 -0.013 0.000 1.273 144 I HN -0.085 nan 8.210 nan 0.000 0.473 145 N N 1.180 119.767 118.700 -0.188 0.000 2.525 145 N HA 0.362 5.101 4.740 -0.001 0.000 0.271 145 N C -0.372 175.143 175.510 0.009 0.000 1.194 145 N CA -0.116 52.829 53.050 -0.175 0.000 0.964 145 N CB 1.491 39.668 38.487 -0.516 0.000 1.126 145 N HN 0.860 nan 8.380 nan 0.000 0.452 146 G N 0.974 109.821 108.800 0.079 0.000 2.478 146 G HA2 0.518 4.477 3.960 -0.001 0.000 0.317 146 G HA3 0.518 4.477 3.960 -0.001 0.000 0.317 146 G C -0.915 174.079 174.900 0.156 0.000 1.259 146 G CA -0.343 44.830 45.100 0.122 0.000 0.933 146 G HN 0.288 nan 8.290 nan 0.000 0.478 147 L N 1.869 123.191 121.223 0.166 0.000 2.305 147 L HA 0.483 4.822 4.340 -0.001 0.000 0.284 147 L C 0.643 177.536 176.870 0.037 0.000 1.013 147 L CA -0.764 54.128 54.840 0.086 0.000 0.819 147 L CB 1.693 43.771 42.059 0.033 0.000 1.227 147 L HN 0.542 nan 8.230 nan 0.000 0.417 148 R N 3.652 124.156 120.500 0.008 0.000 2.308 148 R HA 0.097 4.436 4.340 -0.001 0.000 0.325 148 R C -0.982 175.292 176.300 -0.044 0.000 1.161 148 R CA -0.603 55.496 56.100 -0.001 0.000 1.022 148 R CB 0.028 30.321 30.300 -0.011 0.000 1.091 148 R HN 0.574 nan 8.270 nan 0.000 0.497 149 Y N 3.919 124.130 120.300 -0.149 0.000 2.805 149 Y HA -0.112 4.438 4.550 -0.001 0.000 0.331 149 Y C -0.477 175.336 175.900 -0.145 0.000 1.241 149 Y CA 0.864 58.823 58.100 -0.235 0.000 1.546 149 Y CB 0.357 38.647 38.460 -0.282 0.000 1.248 149 Y HN 0.541 nan 8.280 nan 0.000 0.559 150 D N 6.445 126.283 120.400 -0.936 0.000 2.863 150 D HA 0.146 4.785 4.640 -0.001 0.000 0.245 150 D C 0.565 176.320 176.300 -0.909 0.000 1.211 150 D CA -0.597 52.948 54.000 -0.758 0.000 0.888 150 D CB 1.379 41.976 40.800 -0.338 0.000 1.483 150 D HN 0.836 nan 8.370 nan 0.000 0.533 151 R N 2.549 122.631 120.500 -0.696 0.000 2.170 151 R HA -0.165 4.175 4.340 -0.001 0.000 0.242 151 R C 1.506 177.698 176.300 -0.180 0.000 1.145 151 R CA 1.580 57.488 56.100 -0.320 0.000 0.984 151 R CB 0.302 30.587 30.300 -0.025 0.000 0.869 151 R HN 0.559 nan 8.270 nan 0.000 0.455 152 E N -1.198 118.897 120.200 -0.175 0.000 2.132 152 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 152 E C 1.309 177.836 176.600 -0.122 0.000 0.951 152 E CA 1.341 57.677 56.400 -0.106 0.000 0.843 152 E CB 0.326 29.985 29.700 -0.070 0.000 0.807 152 E HN 0.447 nan 8.360 nan 0.000 0.467 153 T N -1.238 113.222 114.554 -0.157 0.000 3.014 153 T HA 0.135 4.484 4.350 -0.001 0.000 0.250 153 T C 0.571 175.182 174.700 -0.148 0.000 1.060 153 T CA -0.234 61.791 62.100 -0.126 0.000 1.040 153 T CB 0.487 69.295 68.868 -0.100 0.000 0.971 153 T HN 0.031 nan 8.240 nan 0.000 0.497 154 L N 3.443 124.525 121.223 -0.234 0.000 2.470 154 L HA 0.505 4.844 4.340 -0.001 0.000 0.256 154 L C -0.989 175.664 176.870 -0.361 0.000 1.357 154 L CA -0.846 53.852 54.840 -0.236 0.000 0.902 154 L CB 0.739 42.682 42.059 -0.193 0.000 1.121 154 L HN 0.311 nan 8.230 nan 0.000 0.507 155 N N 0.168 118.715 118.700 -0.255 0.000 2.491 155 N HA 0.277 5.016 4.740 -0.001 0.000 0.279 155 N C 0.791 176.288 175.510 -0.022 0.000 1.236 155 N CA -0.389 52.545 53.050 -0.194 0.000 0.982 155 N CB 0.134 38.588 38.487 -0.055 0.000 1.194 155 N HN 0.389 nan 8.380 nan 0.000 0.582 156 W N -0.850 120.615 121.300 0.276 0.000 2.335 156 W HA -0.011 4.648 4.660 -0.001 0.000 0.311 156 W C -0.774 175.791 176.519 0.076 0.000 1.213 156 W CA 1.099 58.547 57.345 0.171 0.000 1.274 156 W CB -1.361 28.195 29.460 0.159 0.000 1.148 156 W HN 0.519 nan 8.180 nan 0.000 0.498 157 P HA -0.234 nan 4.420 nan 0.000 0.215 157 P C 1.509 178.866 177.300 0.095 0.000 1.153 157 P CA 2.060 65.254 63.100 0.158 0.000 0.853 157 P CB -0.258 31.511 31.700 0.115 0.000 0.788 158 M N -1.715 117.917 119.600 0.054 0.000 2.117 158 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 158 M C 2.144 178.435 176.300 -0.015 0.000 1.065 158 M CA 1.800 57.102 55.300 0.003 0.000 1.114 158 M CB -0.886 31.694 32.600 -0.035 0.000 1.361 158 M HN -0.121 nan 8.290 nan 0.000 0.408 159 I N -0.011 120.542 120.570 -0.027 0.000 2.163 159 I HA -0.223 3.946 4.170 -0.001 0.000 0.243 159 I C 2.634 178.742 176.117 -0.014 0.000 1.085 159 I CA 1.547 62.806 61.300 -0.069 0.000 1.347 159 I CB -1.014 36.894 38.000 -0.153 0.000 1.044 159 I HN 0.390 nan 8.210 nan 0.000 0.408 160 G N 0.109 108.963 108.800 0.090 0.000 2.440 160 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 160 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 160 G C 1.544 176.462 174.900 0.030 0.000 1.154 160 G CA 1.080 46.222 45.100 0.071 0.000 0.767 160 G HN 0.493 nan 8.290 nan 0.000 0.552 161 E N -0.181 120.036 120.200 0.028 0.000 2.047 161 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 161 E C 2.399 179.004 176.600 0.008 0.000 0.987 161 E CA 1.155 57.568 56.400 0.021 0.000 0.799 161 E CB -0.260 29.452 29.700 0.020 0.000 0.752 161 E HN 0.582 nan 8.360 nan 0.000 0.449 162 Q N 0.112 119.901 119.800 -0.017 0.000 2.119 162 Q HA -0.116 4.224 4.340 -0.001 0.000 0.201 162 Q C 2.101 178.081 176.000 -0.034 0.000 0.972 162 Q CA 1.131 56.917 55.803 -0.028 0.000 0.847 162 Q CB 0.083 28.785 28.738 -0.060 0.000 0.903 162 Q HN 0.380 nan 8.270 nan 0.000 0.433 163 L N 0.007 121.180 121.223 -0.083 0.000 2.509 163 L HA 0.034 4.373 4.340 -0.001 0.000 0.222 163 L C 1.783 178.727 176.870 0.123 0.000 1.123 163 L CA 1.070 55.860 54.840 -0.083 0.000 0.856 163 L CB 0.043 41.865 42.059 -0.396 0.000 0.985 163 L HN 0.329 nan 8.230 nan 0.000 0.456 164 T N -3.981 110.627 114.554 0.091 0.000 3.054 164 T HA 0.062 4.411 4.350 -0.001 0.000 0.255 164 T C 0.979 175.726 174.700 0.079 0.000 1.035 164 T CA -0.431 61.740 62.100 0.120 0.000 0.941 164 T CB 0.121 69.046 68.868 0.094 0.000 1.026 164 T HN 0.079 nan 8.240 nan 0.000 0.533 165 R N 1.426 121.965 120.500 0.065 0.000 2.640 165 R HA 0.265 4.605 4.340 -0.001 0.000 0.270 165 R C -0.051 176.283 176.300 0.057 0.000 1.024 165 R CA 0.240 56.371 56.100 0.052 0.000 1.085 165 R CB 0.410 30.738 30.300 0.047 0.000 0.963 165 R HN 0.356 nan 8.270 nan 0.000 0.426 166 R N 0.000 120.525 120.500 0.042 0.000 2.786 166 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 166 R CA 0.000 56.122 56.100 0.036 0.000 0.921 166 R CB 0.000 30.317 30.300 0.028 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535