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 2oke_1_C DATA FIRST_RESID 9 DATA SEQUENCE PVRFVKETNR AKSPTRQSPG AAGYDLYSAY DYTIPPGERQ LIKTDISMSM DATA SEQUENCE PKFCYGRIAP RSGLSLKGID IGGGVIDEDY RGNIGVILIN NGKCTFNVNT DATA SEQUENCE GDRIAQLIYQ RIYYPELEEV QSL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.278 177.300 -0.037 0.000 1.155 9 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 9 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 10 V N 3.639 123.515 119.914 -0.065 0.000 2.439 10 V HA 0.242 4.362 4.120 0.000 0.000 0.271 10 V C 0.920 177.054 176.094 0.066 0.000 1.040 10 V CA -0.075 62.195 62.300 -0.050 0.000 1.002 10 V CB 0.204 31.917 31.823 -0.184 0.000 1.000 10 V HN 0.412 nan 8.190 nan 0.000 0.477 11 R N 5.024 125.557 120.500 0.055 0.000 2.297 11 R HA 0.611 4.951 4.340 0.000 0.000 0.308 11 R C -0.578 175.803 176.300 0.135 0.000 1.029 11 R CA -0.202 55.923 56.100 0.042 0.000 0.929 11 R CB 1.036 31.325 30.300 -0.018 0.000 1.046 11 R HN 0.711 nan 8.270 nan 0.000 0.461 12 F N -0.712 119.238 119.950 0.000 0.000 2.603 12 F HA 0.725 5.253 4.527 0.001 0.000 0.317 12 F C -1.238 174.568 175.800 0.010 0.000 1.066 12 F CA -1.342 56.665 58.000 0.012 0.000 0.941 12 F CB 1.105 40.123 39.000 0.029 0.000 1.291 12 F HN 0.069 nan 8.300 nan 0.000 0.472 13 V N 1.868 121.870 119.914 0.146 0.000 2.555 13 V HA 0.391 4.512 4.120 0.000 0.000 0.302 13 V C -0.560 175.641 176.094 0.179 0.000 1.038 13 V CA -1.178 61.150 62.300 0.047 0.000 0.887 13 V CB 1.861 33.696 31.823 0.020 0.000 0.991 13 V HN 0.727 nan 8.190 nan 0.000 0.434 14 K N 3.684 124.158 120.400 0.124 0.000 2.250 14 K HA 0.263 4.583 4.320 0.000 0.000 0.285 14 K C 0.688 177.336 176.600 0.080 0.000 1.097 14 K CA -0.358 56.011 56.287 0.138 0.000 0.913 14 K CB 0.903 33.474 32.500 0.119 0.000 1.179 14 K HN 0.563 nan 8.250 nan 0.000 0.462 15 E N 0.731 120.984 120.200 0.089 0.000 2.110 15 E HA -0.111 4.239 4.350 0.000 0.000 0.193 15 E C 0.775 177.416 176.600 0.068 0.000 0.988 15 E CA 1.202 57.645 56.400 0.071 0.000 0.804 15 E CB 0.093 29.845 29.700 0.085 0.000 0.745 15 E HN 0.688 nan 8.360 nan 0.000 0.458 16 T N -1.032 113.566 114.554 0.073 0.000 2.883 16 T HA 0.227 4.578 4.350 0.000 0.000 0.301 16 T C 0.591 175.308 174.700 0.030 0.000 1.158 16 T CA -0.563 61.572 62.100 0.058 0.000 1.007 16 T CB 1.305 70.227 68.868 0.090 0.000 1.186 16 T HN -0.111 nan 8.240 nan 0.000 0.499 17 N N 1.253 119.961 118.700 0.014 0.000 2.348 17 N HA -0.180 4.561 4.740 0.000 0.000 0.185 17 N C 1.341 176.832 175.510 -0.031 0.000 1.019 17 N CA 0.946 53.994 53.050 -0.003 0.000 0.880 17 N CB -0.553 37.930 38.487 -0.006 0.000 0.965 17 N HN 0.661 nan 8.380 nan 0.000 0.437 18 R N -0.221 120.241 120.500 -0.062 0.000 2.280 18 R HA 0.227 4.567 4.340 0.000 0.000 0.207 18 R C 0.451 176.685 176.300 -0.109 0.000 1.043 18 R CA 0.546 56.564 56.100 -0.136 0.000 1.006 18 R CB -0.111 30.010 30.300 -0.298 0.000 0.885 18 R HN 0.260 nan 8.270 nan 0.000 0.467 19 A N 1.956 124.754 122.820 -0.038 0.000 2.477 19 A HA 0.163 4.483 4.320 0.000 0.000 0.246 19 A C -0.314 177.274 177.584 0.007 0.000 1.078 19 A CA 0.181 52.228 52.037 0.016 0.000 0.770 19 A CB 0.293 19.340 19.000 0.079 0.000 1.011 19 A HN 0.119 nan 8.150 nan 0.000 0.494 20 K N 1.915 122.312 120.400 -0.005 0.000 2.376 20 K HA 0.370 4.690 4.320 0.000 0.000 0.257 20 K C -0.503 176.080 176.600 -0.029 0.000 0.939 20 K CA -0.356 55.874 56.287 -0.095 0.000 0.809 20 K CB 1.839 34.111 32.500 -0.379 0.000 1.121 20 K HN 0.696 nan 8.250 nan 0.000 0.425 21 S N 4.117 119.813 115.700 -0.007 0.000 2.575 21 S HA 0.015 4.485 4.470 0.000 0.000 0.295 21 S C -2.256 172.317 174.600 -0.046 0.000 1.267 21 S CA -0.773 57.368 58.200 -0.099 0.000 1.074 21 S CB -0.332 62.937 63.200 0.115 0.000 0.829 21 S HN 0.369 nan 8.310 nan 0.000 0.497 22 P HA 0.195 nan 4.420 nan 0.000 0.268 22 P C -0.362 177.057 177.300 0.199 0.000 1.204 22 P CA -0.165 62.990 63.100 0.092 0.000 0.768 22 P CB 0.434 32.123 31.700 -0.020 0.000 0.842 23 T N 0.672 115.376 114.554 0.250 0.000 2.909 23 T HA 0.569 4.920 4.350 0.000 0.000 0.299 23 T C -0.380 174.315 174.700 -0.008 0.000 1.073 23 T CA -1.199 60.995 62.100 0.157 0.000 0.999 23 T CB 1.605 70.564 68.868 0.152 0.000 1.098 23 T HN 0.149 nan 8.240 nan 0.000 0.477 24 R N 1.289 121.681 120.500 -0.181 0.000 2.349 24 R HA 0.332 4.673 4.340 0.000 0.000 0.299 24 R C 1.457 177.678 176.300 -0.131 0.000 1.027 24 R CA -0.643 55.281 56.100 -0.293 0.000 0.958 24 R CB 1.116 31.124 30.300 -0.488 0.000 1.047 24 R HN 0.729 nan 8.270 nan 0.000 0.468 25 Q N 0.591 120.326 119.800 -0.108 0.000 2.020 25 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 25 Q C 0.416 176.382 176.000 -0.056 0.000 0.982 25 Q CA 1.641 57.408 55.803 -0.059 0.000 0.838 25 Q CB 0.182 28.889 28.738 -0.052 0.000 0.899 25 Q HN 0.681 nan 8.270 nan 0.000 0.423 26 S N -1.537 114.117 115.700 -0.076 0.000 2.661 26 S HA 0.332 4.802 4.470 0.000 0.000 0.285 26 S C -2.380 172.176 174.600 -0.072 0.000 1.138 26 S CA -1.347 56.818 58.200 -0.059 0.000 0.855 26 S CB 1.695 64.868 63.200 -0.045 0.000 1.136 26 S HN -0.136 nan 8.310 nan 0.000 0.484 27 P HA 0.126 nan 4.420 nan 0.000 0.230 27 P C 0.895 178.171 177.300 -0.041 0.000 1.158 27 P CA 1.103 64.178 63.100 -0.043 0.000 0.769 27 P CB -0.464 31.222 31.700 -0.023 0.000 0.807 28 G N -0.899 107.876 108.800 -0.043 0.000 3.651 28 G HA2 0.423 4.384 3.960 0.000 0.000 0.279 28 G HA3 0.423 4.384 3.960 0.000 0.000 0.279 28 G C 0.251 175.123 174.900 -0.047 0.000 1.024 28 G CA 0.046 45.124 45.100 -0.036 0.000 0.813 28 G HN 0.389 nan 8.290 nan 0.000 0.518 29 A N 0.431 123.208 122.820 -0.073 0.000 2.320 29 A HA 0.704 5.024 4.320 0.000 0.000 0.287 29 A C 1.516 179.046 177.584 -0.091 0.000 1.181 29 A CA 0.335 52.320 52.037 -0.088 0.000 0.831 29 A CB 0.999 19.928 19.000 -0.118 0.000 1.102 29 A HN 0.639 nan 8.150 nan 0.000 0.513 30 A N 2.831 125.616 122.820 -0.058 0.000 1.972 30 A HA 0.338 4.658 4.320 0.000 0.000 0.219 30 A C 1.282 178.860 177.584 -0.009 0.000 1.169 30 A CA 1.621 53.643 52.037 -0.026 0.000 0.635 30 A CB -0.423 18.561 19.000 -0.026 0.000 0.810 30 A HN 1.429 nan 8.150 nan 0.000 0.446 31 G N -2.491 106.277 108.800 -0.054 0.000 2.481 31 G HA2 0.531 4.491 3.960 0.000 0.000 0.315 31 G HA3 0.531 4.491 3.960 0.000 0.000 0.315 31 G C -1.220 173.643 174.900 -0.062 0.000 1.231 31 G CA -0.586 44.505 45.100 -0.013 0.000 0.968 31 G HN 0.084 nan 8.290 nan 0.000 0.482 32 Y N 0.654 120.900 120.300 -0.091 0.000 2.313 32 Y HA 0.236 4.786 4.550 0.000 0.000 0.332 32 Y C 0.671 176.495 175.900 -0.128 0.000 1.071 32 Y CA -0.860 57.203 58.100 -0.063 0.000 1.169 32 Y CB 1.179 39.633 38.460 -0.010 0.000 1.192 32 Y HN 0.336 nan 8.280 nan 0.000 0.487 33 D N 4.240 124.624 120.400 -0.027 0.000 2.417 33 D HA 0.149 4.789 4.640 0.000 0.000 0.250 33 D C -0.432 175.666 176.300 -0.338 0.000 1.166 33 D CA 0.308 54.157 54.000 -0.251 0.000 0.881 33 D CB 0.996 41.566 40.800 -0.382 0.000 1.164 33 D HN 0.416 nan 8.370 nan 0.000 0.467 34 L N 2.971 123.983 121.223 -0.351 0.000 2.309 34 L HA 0.348 4.688 4.340 0.000 0.000 0.282 34 L C -0.543 176.112 176.870 -0.358 0.000 1.036 34 L CA -0.803 53.901 54.840 -0.225 0.000 0.806 34 L CB 0.646 42.642 42.059 -0.105 0.000 1.220 34 L HN 0.283 nan 8.230 nan 0.000 0.429 35 Y N 0.392 120.697 120.300 0.009 0.000 2.468 35 Y HA 0.315 4.866 4.550 0.000 0.000 0.342 35 Y C 0.468 176.390 175.900 0.036 0.000 1.021 35 Y CA -0.649 57.463 58.100 0.019 0.000 1.079 35 Y CB 2.112 40.575 38.460 0.005 0.000 1.226 35 Y HN 0.472 nan 8.280 nan 0.000 0.460 36 S N 1.026 116.849 115.700 0.205 0.000 2.528 36 S HA 0.445 4.915 4.470 0.000 0.000 0.277 36 S C 0.755 175.428 174.600 0.121 0.000 1.297 36 S CA 0.037 58.351 58.200 0.189 0.000 1.052 36 S CB 0.552 63.884 63.200 0.219 0.000 0.917 36 S HN 0.851 nan 8.310 nan 0.000 0.492 37 A N 4.482 127.346 122.820 0.072 0.000 2.267 37 A HA 0.409 4.729 4.320 0.000 0.000 0.213 37 A C -0.277 176.895 177.584 -0.687 0.000 1.192 37 A CA 0.236 52.111 52.037 -0.270 0.000 0.851 37 A CB -0.018 18.797 19.000 -0.309 0.000 0.881 37 A HN 0.812 nan 8.150 nan 0.000 0.494 38 Y N -1.086 119.297 120.300 0.139 0.000 2.715 38 Y HA 0.452 5.002 4.550 0.000 0.000 0.331 38 Y C -0.918 174.898 175.900 -0.139 0.000 1.197 38 Y CA -1.638 56.432 58.100 -0.050 0.000 1.079 38 Y CB 1.039 39.387 38.460 -0.188 0.000 1.298 38 Y HN 0.004 nan 8.280 nan 0.000 0.477 39 D N 0.908 121.203 120.400 -0.176 0.000 2.256 39 D HA 0.325 4.965 4.640 0.000 0.000 0.240 39 D C -1.418 174.649 176.300 -0.387 0.000 1.062 39 D CA -0.015 53.884 54.000 -0.168 0.000 0.832 39 D CB 1.361 42.108 40.800 -0.087 0.000 1.135 39 D HN 0.369 nan 8.370 nan 0.000 0.484 40 Y N -0.072 120.252 120.300 0.039 0.000 2.512 40 Y HA 0.341 4.891 4.550 0.000 0.000 0.348 40 Y C 0.336 176.239 175.900 0.005 0.000 0.990 40 Y CA -0.799 57.323 58.100 0.036 0.000 1.033 40 Y CB 2.321 40.820 38.460 0.065 0.000 1.259 40 Y HN 0.024 nan 8.280 nan 0.000 0.461 41 T N 4.237 118.898 114.554 0.179 0.000 2.815 41 T HA 0.607 4.957 4.350 0.000 0.000 0.289 41 T C -0.666 174.114 174.700 0.133 0.000 1.000 41 T CA -0.480 61.684 62.100 0.107 0.000 0.958 41 T CB 0.153 69.057 68.868 0.060 0.000 0.944 41 T HN 0.366 nan 8.240 nan 0.000 0.442 42 I N 5.040 125.697 120.570 0.144 0.000 2.411 42 I HA 0.358 4.528 4.170 0.000 0.000 0.284 42 I C -2.551 173.641 176.117 0.126 0.000 1.012 42 I CA -2.673 58.715 61.300 0.146 0.000 1.119 42 I CB 1.832 39.946 38.000 0.189 0.000 1.261 42 I HN 0.288 nan 8.210 nan 0.000 0.448 43 P HA 0.274 nan 4.420 nan 0.000 0.274 43 P C -2.529 174.807 177.300 0.059 0.000 1.246 43 P CA -1.605 61.535 63.100 0.068 0.000 0.795 43 P CB -0.196 31.533 31.700 0.049 0.000 1.006 44 P HA -0.022 nan 4.420 nan 0.000 0.264 44 P C 0.834 178.147 177.300 0.021 0.000 1.179 44 P CA 1.478 64.597 63.100 0.032 0.000 0.763 44 P CB -0.180 31.536 31.700 0.027 0.000 0.806 45 G N 0.777 109.583 108.800 0.010 0.000 2.283 45 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 45 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 45 G C -0.081 174.823 174.900 0.006 0.000 1.029 45 G CA 0.006 45.108 45.100 0.004 0.000 0.840 45 G HN 0.544 nan 8.290 nan 0.000 0.505 46 E N -0.895 119.311 120.200 0.010 0.000 2.416 46 E HA 0.592 4.942 4.350 0.000 0.000 0.273 46 E C 0.452 177.057 176.600 0.008 0.000 0.935 46 E CA -0.834 55.574 56.400 0.014 0.000 0.784 46 E CB 1.773 31.490 29.700 0.028 0.000 1.301 46 E HN 0.663 nan 8.360 nan 0.000 0.454 47 R N 0.115 120.618 120.500 0.004 0.000 2.919 47 R HA 0.720 5.060 4.340 0.000 0.000 0.260 47 R C -0.817 175.480 176.300 -0.005 0.000 1.067 47 R CA -0.968 55.128 56.100 -0.007 0.000 1.003 47 R CB 1.593 31.880 30.300 -0.021 0.000 1.192 47 R HN 0.293 nan 8.270 nan 0.000 0.488 48 Q N 1.192 120.974 119.800 -0.030 0.000 2.295 48 Q HA 0.305 4.645 4.340 0.000 0.000 0.268 48 Q C -2.071 173.853 176.000 -0.126 0.000 1.010 48 Q CA -0.808 54.959 55.803 -0.060 0.000 0.856 48 Q CB 1.985 30.689 28.738 -0.057 0.000 1.349 48 Q HN 0.650 nan 8.270 nan 0.000 0.412 49 L N 4.936 126.088 121.223 -0.119 0.000 2.313 49 L HA 0.486 4.827 4.340 0.000 0.000 0.282 49 L C -1.155 175.549 176.870 -0.277 0.000 1.092 49 L CA 0.127 54.891 54.840 -0.127 0.000 0.831 49 L CB 0.357 42.388 42.059 -0.047 0.000 1.159 49 L HN 0.648 nan 8.230 nan 0.000 0.442 50 I N 5.205 125.608 120.570 -0.278 0.000 2.354 50 I HA 0.306 4.476 4.170 0.000 0.000 0.292 50 I C 0.142 176.247 176.117 -0.020 0.000 0.989 50 I CA -0.645 60.435 61.300 -0.367 0.000 1.188 50 I CB 1.221 39.056 38.000 -0.277 0.000 1.342 50 I HN 0.588 nan 8.210 nan 0.000 0.457 51 K N 3.653 124.167 120.400 0.189 0.000 2.227 51 K HA 0.269 4.589 4.320 0.000 0.000 0.280 51 K C 1.063 177.831 176.600 0.278 0.000 1.041 51 K CA -0.266 56.181 56.287 0.266 0.000 0.905 51 K CB 1.380 34.091 32.500 0.351 0.000 1.068 51 K HN 0.701 nan 8.250 nan 0.000 0.470 52 T N -1.826 112.844 114.554 0.192 0.000 3.051 52 T HA -0.012 4.338 4.350 0.000 0.000 0.255 52 T C 0.235 175.025 174.700 0.151 0.000 1.085 52 T CA 0.064 62.258 62.100 0.157 0.000 1.109 52 T CB -0.081 68.857 68.868 0.117 0.000 0.921 52 T HN 0.655 nan 8.240 nan 0.000 0.488 53 D N 0.628 121.137 120.400 0.182 0.000 3.012 53 D HA -0.104 4.536 4.640 0.000 0.000 0.222 53 D C -0.541 175.841 176.300 0.137 0.000 1.167 53 D CA 0.559 54.657 54.000 0.165 0.000 0.854 53 D CB -1.365 39.529 40.800 0.157 0.000 1.107 53 D HN 0.451 nan 8.370 nan 0.000 0.421 54 I N 0.449 121.100 120.570 0.136 0.000 2.493 54 I HA 0.387 4.557 4.170 0.000 0.000 0.298 54 I C 0.713 176.909 176.117 0.131 0.000 0.998 54 I CA -0.488 60.900 61.300 0.145 0.000 1.137 54 I CB 1.912 39.974 38.000 0.103 0.000 1.310 54 I HN -0.010 nan 8.210 nan 0.000 0.445 55 S N 6.671 122.452 115.700 0.135 0.000 2.569 55 S HA 0.933 5.403 4.470 0.000 0.000 0.280 55 S C -0.700 173.977 174.600 0.129 0.000 1.111 55 S CA -0.855 57.393 58.200 0.080 0.000 0.887 55 S CB 2.747 65.940 63.200 -0.011 0.000 1.095 55 S HN 0.589 nan 8.310 nan 0.000 0.476 56 M N 0.031 119.695 119.600 0.106 0.000 2.520 56 M HA 0.572 5.052 4.480 0.000 0.000 0.280 56 M C -1.070 175.288 176.300 0.097 0.000 1.232 56 M CA -0.862 54.521 55.300 0.138 0.000 0.892 56 M CB 2.186 34.898 32.600 0.186 0.000 1.728 56 M HN 0.629 nan 8.290 nan 0.000 0.475 57 S N 2.544 118.290 115.700 0.077 0.000 2.411 57 S HA 0.587 5.057 4.470 0.000 0.000 0.294 57 S C 0.062 174.698 174.600 0.060 0.000 1.115 57 S CA -0.866 57.367 58.200 0.055 0.000 1.071 57 S CB 0.342 63.557 63.200 0.025 0.000 0.967 57 S HN 0.680 nan 8.310 nan 0.000 0.488 58 M N 3.048 122.702 119.600 0.089 0.000 2.226 58 M HA 0.334 4.815 4.480 0.000 0.000 0.324 58 M C -2.331 173.992 176.300 0.038 0.000 1.112 58 M CA -2.033 53.327 55.300 0.101 0.000 1.176 58 M CB -1.068 31.635 32.600 0.170 0.000 1.430 58 M HN 0.367 nan 8.290 nan 0.000 0.462 59 P HA 0.210 nan 4.420 nan 0.000 0.271 59 P C -0.622 176.700 177.300 0.037 0.000 1.218 59 P CA -0.207 62.884 63.100 -0.014 0.000 0.780 59 P CB 0.469 32.130 31.700 -0.066 0.000 0.901 60 K N 1.490 121.902 120.400 0.020 0.000 2.319 60 K HA 0.137 4.457 4.320 0.000 0.000 0.265 60 K C -0.147 176.493 176.600 0.067 0.000 1.000 60 K CA 0.034 56.298 56.287 -0.038 0.000 0.943 60 K CB -0.318 32.106 32.500 -0.128 0.000 0.950 60 K HN 0.355 nan 8.250 nan 0.000 0.485 61 F N -0.544 119.486 119.950 0.134 0.000 3.027 61 F HA -0.296 4.231 4.527 0.000 0.000 0.276 61 F C 0.375 176.117 175.800 -0.095 0.000 0.967 61 F CA 0.507 58.469 58.000 -0.064 0.000 0.929 61 F CB -1.866 37.093 39.000 -0.069 0.000 0.873 61 F HN 0.612 nan 8.300 nan 0.000 0.787 62 C N -0.266 119.110 119.300 0.127 0.000 3.295 62 C HA 0.875 5.335 4.460 0.000 0.000 0.341 62 C C -0.850 174.312 174.990 0.288 0.000 1.418 62 C CA -0.659 58.456 59.018 0.163 0.000 1.240 62 C CB 1.800 29.617 27.740 0.128 0.000 1.562 62 C HN 0.989 nan 8.230 nan 0.000 0.457 63 Y N 0.433 120.790 120.300 0.096 0.000 2.644 63 Y HA 0.801 5.351 4.550 0.000 0.000 0.338 63 Y C -0.313 175.623 175.900 0.060 0.000 1.119 63 Y CA -0.547 57.610 58.100 0.095 0.000 1.060 63 Y CB 1.069 39.573 38.460 0.074 0.000 1.294 63 Y HN 1.313 nan 8.280 nan 0.000 0.472 64 G N 2.871 111.566 108.800 -0.175 0.000 2.347 64 G HA2 0.445 4.405 3.960 0.000 0.000 0.314 64 G HA3 0.445 4.405 3.960 0.000 0.000 0.314 64 G C -1.162 173.484 174.900 -0.424 0.000 1.126 64 G CA -0.957 43.909 45.100 -0.391 0.000 0.929 64 G HN 0.616 nan 8.290 nan 0.000 0.441 65 R N 3.397 123.548 120.500 -0.583 0.000 2.221 65 R HA 0.231 4.571 4.340 0.000 0.000 0.327 65 R C -0.125 176.058 176.300 -0.195 0.000 1.033 65 R CA -0.540 55.380 56.100 -0.299 0.000 0.887 65 R CB 0.743 30.871 30.300 -0.287 0.000 1.057 65 R HN 0.487 nan 8.270 nan 0.000 0.455 66 I N 4.285 124.791 120.570 -0.106 0.000 2.329 66 I HA 0.131 4.302 4.170 0.000 0.000 0.295 66 I C 0.580 176.650 176.117 -0.079 0.000 1.109 66 I CA -0.068 61.174 61.300 -0.097 0.000 1.297 66 I CB 0.940 38.897 38.000 -0.072 0.000 1.433 66 I HN 0.487 nan 8.210 nan 0.000 0.509 67 A N 9.650 132.415 122.820 -0.091 0.000 2.320 67 A HA 0.827 5.147 4.320 0.000 0.000 0.334 67 A C -2.521 175.018 177.584 -0.075 0.000 1.147 67 A CA -1.672 50.320 52.037 -0.075 0.000 0.820 67 A CB 0.778 19.731 19.000 -0.078 0.000 1.218 67 A HN 0.395 nan 8.150 nan 0.000 0.482 68 P HA 0.264 nan 4.420 nan 0.000 0.278 68 P C -0.737 176.521 177.300 -0.070 0.000 1.238 68 P CA -0.311 62.745 63.100 -0.073 0.000 0.794 68 P CB 0.677 32.334 31.700 -0.071 0.000 0.955 69 R N 1.124 121.580 120.500 -0.072 0.000 2.543 69 R HA 0.153 4.494 4.340 0.000 0.000 0.277 69 R C 1.575 177.841 176.300 -0.057 0.000 1.074 69 R CA -0.083 55.979 56.100 -0.063 0.000 1.076 69 R CB 0.051 30.317 30.300 -0.057 0.000 0.993 69 R HN 0.483 nan 8.270 nan 0.000 0.459 70 S N 1.650 117.322 115.700 -0.046 0.000 2.383 70 S HA -0.120 4.350 4.470 0.000 0.000 0.227 70 S C 1.934 176.513 174.600 -0.036 0.000 1.026 70 S CA 1.309 59.485 58.200 -0.040 0.000 0.981 70 S CB -0.131 63.050 63.200 -0.033 0.000 0.818 70 S HN 0.916 nan 8.310 nan 0.000 0.472 71 G N 2.213 110.996 108.800 -0.029 0.000 2.480 71 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 71 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 71 G C 1.289 176.172 174.900 -0.027 0.000 1.200 71 G CA 0.830 45.920 45.100 -0.016 0.000 0.782 71 G HN 0.463 nan 8.290 nan 0.000 0.554 72 L N 0.764 121.958 121.223 -0.047 0.000 2.141 72 L HA -0.044 4.296 4.340 0.000 0.000 0.209 72 L C 3.161 179.951 176.870 -0.134 0.000 1.094 72 L CA 0.995 55.770 54.840 -0.110 0.000 0.763 72 L CB -0.389 41.574 42.059 -0.159 0.000 0.908 72 L HN 0.162 nan 8.230 nan 0.000 0.437 73 S N 0.359 116.000 115.700 -0.097 0.000 2.368 73 S HA -0.125 4.345 4.470 0.000 0.000 0.225 73 S C 1.986 176.544 174.600 -0.070 0.000 1.030 73 S CA 1.215 59.363 58.200 -0.087 0.000 0.999 73 S CB -0.286 62.875 63.200 -0.066 0.000 0.844 73 S HN 0.322 nan 8.310 nan 0.000 0.459 74 L N 0.826 122.017 121.223 -0.053 0.000 2.141 74 L HA -0.032 4.308 4.340 0.000 0.000 0.209 74 L C 1.891 178.738 176.870 -0.038 0.000 1.094 74 L CA 1.068 55.886 54.840 -0.038 0.000 0.763 74 L CB -0.356 41.689 42.059 -0.024 0.000 0.908 74 L HN 0.226 nan 8.230 nan 0.000 0.437 75 K N 0.083 120.453 120.400 -0.050 0.000 2.505 75 K HA 0.118 4.438 4.320 0.000 0.000 0.192 75 K C 1.055 177.608 176.600 -0.078 0.000 1.025 75 K CA 0.540 56.799 56.287 -0.046 0.000 1.086 75 K CB 0.201 32.684 32.500 -0.028 0.000 0.840 75 K HN 0.383 nan 8.250 nan 0.000 0.514 76 G N 1.597 110.343 108.800 -0.090 0.000 2.132 76 G HA2 -0.192 3.768 3.960 0.000 0.000 0.234 76 G HA3 -0.192 3.768 3.960 0.000 0.000 0.234 76 G C -0.053 174.762 174.900 -0.142 0.000 0.989 76 G CA -0.443 44.602 45.100 -0.093 0.000 0.676 76 G HN 0.161 nan 8.290 nan 0.000 0.522 77 I N 1.525 121.970 120.570 -0.209 0.000 2.315 77 I HA 0.435 4.605 4.170 0.000 0.000 0.291 77 I C -0.195 175.807 176.117 -0.191 0.000 1.006 77 I CA -0.571 60.558 61.300 -0.284 0.000 1.265 77 I CB 1.055 38.730 38.000 -0.542 0.000 1.387 77 I HN 0.005 nan 8.210 nan 0.000 0.475 78 D N 5.939 126.250 120.400 -0.149 0.000 2.525 78 D HA 0.561 5.201 4.640 0.000 0.000 0.249 78 D C -0.290 175.952 176.300 -0.096 0.000 1.072 78 D CA -0.348 53.590 54.000 -0.104 0.000 1.067 78 D CB 2.765 43.519 40.800 -0.077 0.000 1.282 78 D HN 0.105 nan 8.370 nan 0.000 0.587 79 I N 0.737 121.263 120.570 -0.074 0.000 2.436 79 I HA 0.369 4.539 4.170 0.000 0.000 0.289 79 I C 0.735 176.822 176.117 -0.050 0.000 1.010 79 I CA -0.538 60.723 61.300 -0.065 0.000 1.098 79 I CB 1.085 39.048 38.000 -0.062 0.000 1.266 79 I HN 0.263 nan 8.210 nan 0.000 0.434 80 G N 2.701 111.473 108.800 -0.048 0.000 2.488 80 G HA2 0.553 4.513 3.960 0.000 0.000 0.318 80 G HA3 0.553 4.513 3.960 0.000 0.000 0.318 80 G C 0.648 175.526 174.900 -0.036 0.000 1.188 80 G CA 0.144 45.221 45.100 -0.039 0.000 0.944 80 G HN 0.957 nan 8.290 nan 0.000 0.495 81 G N 0.227 109.008 108.800 -0.032 0.000 2.692 81 G HA2 0.152 4.112 3.960 0.000 0.000 0.339 81 G HA3 0.152 4.112 3.960 0.000 0.000 0.339 81 G C 1.558 176.446 174.900 -0.020 0.000 1.226 81 G CA 2.284 47.365 45.100 -0.031 0.000 0.979 81 G HN 2.658 nan 8.290 nan 0.000 0.549 82 G N -2.980 105.805 108.800 -0.025 0.000 2.157 82 G HA2 0.087 4.047 3.960 0.000 0.000 0.239 82 G HA3 0.087 4.047 3.960 0.000 0.000 0.239 82 G C 0.266 175.192 174.900 0.042 0.000 0.982 82 G CA 0.798 45.893 45.100 -0.010 0.000 0.650 82 G HN 1.826 nan 8.290 nan 0.000 0.527 83 V N 2.921 122.859 119.914 0.039 0.000 2.318 83 V HA 0.479 4.599 4.120 0.000 0.000 0.271 83 V C 0.315 176.433 176.094 0.041 0.000 1.030 83 V CA -0.740 61.631 62.300 0.119 0.000 0.844 83 V CB 1.284 33.117 31.823 0.017 0.000 1.015 83 V HN 0.260 nan 8.190 nan 0.000 0.460 84 I N 4.150 124.790 120.570 0.116 0.000 2.347 84 I HA 0.341 4.511 4.170 0.000 0.000 0.283 84 I C 0.455 176.660 176.117 0.147 0.000 1.058 84 I CA -0.400 60.914 61.300 0.023 0.000 1.202 84 I CB 0.742 38.752 38.000 0.016 0.000 1.386 84 I HN 0.520 nan 8.210 nan 0.000 0.475 85 D N 4.664 125.121 120.400 0.095 0.000 2.400 85 D HA -0.046 4.594 4.640 0.000 0.000 0.238 85 D C 1.150 177.576 176.300 0.209 0.000 1.157 85 D CA 0.093 54.187 54.000 0.158 0.000 0.889 85 D CB 1.768 42.623 40.800 0.093 0.000 1.199 85 D HN 0.537 nan 8.370 nan 0.000 0.436 86 E N 0.435 120.755 120.200 0.201 0.000 2.118 86 E HA -0.221 4.129 4.350 0.000 0.000 0.195 86 E C 0.736 177.411 176.600 0.125 0.000 0.992 86 E CA 1.227 57.730 56.400 0.170 0.000 0.804 86 E CB 0.222 30.025 29.700 0.172 0.000 0.741 86 E HN 0.439 nan 8.360 nan 0.000 0.458 87 D N -0.930 119.535 120.400 0.108 0.000 2.342 87 D HA -0.104 4.536 4.640 0.000 0.000 0.221 87 D C -0.295 176.084 176.300 0.131 0.000 1.101 87 D CA -0.386 53.662 54.000 0.079 0.000 0.837 87 D CB -0.637 40.180 40.800 0.028 0.000 0.938 87 D HN 0.125 nan 8.370 nan 0.000 0.508 88 Y N 1.715 122.036 120.300 0.035 0.000 2.402 88 Y HA 0.303 4.854 4.550 0.000 0.000 0.333 88 Y C 0.794 176.718 175.900 0.039 0.000 1.076 88 Y CA -0.405 57.717 58.100 0.037 0.000 1.299 88 Y CB 0.816 39.305 38.460 0.047 0.000 1.197 88 Y HN -0.236 nan 8.280 nan 0.000 0.517 89 R N 3.729 123.955 120.500 -0.457 0.000 2.476 89 R HA 0.262 4.602 4.340 0.000 0.000 0.276 89 R C 0.580 176.556 176.300 -0.539 0.000 0.941 89 R CA 0.343 56.219 56.100 -0.374 0.000 1.088 89 R CB 0.368 30.565 30.300 -0.171 0.000 1.216 89 R HN 0.837 nan 8.270 nan 0.000 0.533 90 G N 0.577 108.699 108.800 -1.130 0.000 2.557 90 G HA2 0.027 3.987 3.960 0.000 0.000 0.292 90 G HA3 0.027 3.987 3.960 0.000 0.000 0.292 90 G C -0.112 174.552 174.900 -0.392 0.000 1.237 90 G CA -0.452 44.239 45.100 -0.682 0.000 0.978 90 G HN 0.059 nan 8.290 nan 0.000 0.498 91 N N -0.222 118.460 118.700 -0.030 0.000 2.412 91 N HA -0.047 4.693 4.740 0.000 0.000 0.258 91 N C 0.281 175.961 175.510 0.284 0.000 1.236 91 N CA 0.122 53.244 53.050 0.119 0.000 0.882 91 N CB 0.221 38.786 38.487 0.131 0.000 1.066 91 N HN 0.233 nan 8.380 nan 0.000 0.465 92 I N 2.244 122.968 120.570 0.257 0.000 2.452 92 I HA 0.158 4.328 4.170 0.000 0.000 0.287 92 I C 1.294 177.501 176.117 0.150 0.000 1.079 92 I CA -0.405 61.047 61.300 0.253 0.000 1.387 92 I CB 0.738 38.843 38.000 0.175 0.000 1.404 92 I HN 0.386 nan 8.210 nan 0.000 0.522 93 G N 5.514 114.377 108.800 0.106 0.000 2.400 93 G HA2 0.601 4.562 3.960 0.000 0.000 0.333 93 G HA3 0.601 4.562 3.960 0.000 0.000 0.333 93 G C -0.928 173.975 174.900 0.005 0.000 1.143 93 G CA -0.369 44.764 45.100 0.056 0.000 0.914 93 G HN 0.349 nan 8.290 nan 0.000 0.480 94 V N 2.273 122.177 119.914 -0.018 0.000 2.448 94 V HA 0.336 4.457 4.120 0.000 0.000 0.295 94 V C -0.134 175.920 176.094 -0.067 0.000 1.025 94 V CA -0.551 61.724 62.300 -0.043 0.000 0.859 94 V CB 1.613 33.412 31.823 -0.041 0.000 0.988 94 V HN 0.631 nan 8.190 nan 0.000 0.431 95 I N 6.033 126.567 120.570 -0.061 0.000 2.269 95 I HA 0.268 4.439 4.170 0.000 0.000 0.293 95 I C -0.127 175.950 176.117 -0.067 0.000 1.106 95 I CA 0.086 61.347 61.300 -0.064 0.000 1.248 95 I CB 0.364 38.334 38.000 -0.051 0.000 1.444 95 I HN 0.354 nan 8.210 nan 0.000 0.497 96 L N 7.277 128.456 121.223 -0.074 0.000 2.313 96 L HA 0.403 4.743 4.340 0.000 0.000 0.282 96 L C -0.108 176.722 176.870 -0.067 0.000 1.092 96 L CA -0.250 54.546 54.840 -0.073 0.000 0.831 96 L CB 0.606 42.641 42.059 -0.040 0.000 1.159 96 L HN 0.481 nan 8.230 nan 0.000 0.442 97 I N 3.599 124.118 120.570 -0.085 0.000 2.336 97 I HA 0.182 4.353 4.170 0.000 0.000 0.292 97 I C 0.186 176.245 176.117 -0.098 0.000 0.991 97 I CA -0.361 60.897 61.300 -0.070 0.000 1.227 97 I CB 1.313 39.276 38.000 -0.062 0.000 1.366 97 I HN 0.489 nan 8.210 nan 0.000 0.466 98 N N 5.855 124.517 118.700 -0.063 0.000 2.558 98 N HA 0.167 4.908 4.740 0.000 0.000 0.233 98 N C 0.050 175.533 175.510 -0.045 0.000 1.038 98 N CA -0.058 52.952 53.050 -0.067 0.000 0.934 98 N CB 0.301 38.792 38.487 0.006 0.000 1.175 98 N HN 0.446 nan 8.380 nan 0.000 0.512 99 N N 1.178 119.840 118.700 -0.064 0.000 2.280 99 N HA 0.082 4.823 4.740 0.000 0.000 0.192 99 N C 0.843 176.333 175.510 -0.034 0.000 1.109 99 N CA -0.033 52.991 53.050 -0.043 0.000 0.855 99 N CB 0.513 38.971 38.487 -0.047 0.000 0.974 99 N HN 0.519 nan 8.380 nan 0.000 0.482 100 G N 0.562 109.340 108.800 -0.038 0.000 2.570 100 G HA2 0.112 4.072 3.960 0.000 0.000 0.276 100 G HA3 0.112 4.072 3.960 0.000 0.000 0.276 100 G C 0.648 175.550 174.900 0.004 0.000 1.346 100 G CA -0.204 44.885 45.100 -0.018 0.000 1.034 100 G HN 0.076 nan 8.290 nan 0.000 0.512 101 K N -1.649 118.759 120.400 0.014 0.000 2.353 101 K HA 0.248 4.568 4.320 0.000 0.000 0.195 101 K C -0.184 176.434 176.600 0.031 0.000 1.031 101 K CA -0.094 56.204 56.287 0.018 0.000 1.079 101 K CB 0.512 33.020 32.500 0.014 0.000 0.857 101 K HN 0.281 nan 8.250 nan 0.000 0.535 102 C N 0.466 119.794 119.300 0.046 0.000 2.614 102 C HA 0.343 4.803 4.460 0.000 0.000 0.320 102 C C 0.329 175.374 174.990 0.090 0.000 1.200 102 C CA -1.015 58.039 59.018 0.060 0.000 1.700 102 C CB 1.754 29.531 27.740 0.061 0.000 2.275 102 C HN 0.235 nan 8.230 nan 0.000 0.492 103 T N 2.450 117.054 114.554 0.083 0.000 2.867 103 T HA 0.130 4.480 4.350 0.000 0.000 0.297 103 T C -0.561 174.232 174.700 0.154 0.000 0.989 103 T CA 0.678 62.840 62.100 0.103 0.000 1.159 103 T CB -0.259 68.646 68.868 0.063 0.000 0.928 103 T HN 0.445 nan 8.240 nan 0.000 0.538 104 F N 4.857 124.821 119.950 0.024 0.000 2.410 104 F HA 0.403 4.930 4.527 -0.000 0.000 0.349 104 F C 0.075 175.901 175.800 0.043 0.000 1.117 104 F CA -1.271 56.745 58.000 0.027 0.000 1.104 104 F CB 0.656 39.667 39.000 0.018 0.000 1.122 104 F HN 0.360 nan 8.300 nan 0.000 0.483 105 N N 5.217 123.565 118.700 -0.586 0.000 2.426 105 N HA 0.330 5.070 4.740 0.000 0.000 0.275 105 N C -1.227 173.905 175.510 -0.629 0.000 1.019 105 N CA -0.338 52.453 53.050 -0.432 0.000 0.941 105 N CB 2.128 40.476 38.487 -0.232 0.000 1.123 105 N HN 0.332 nan 8.380 nan 0.000 0.486 106 V N 3.208 122.964 119.914 -0.264 0.000 2.328 106 V HA 0.293 4.414 4.120 0.000 0.000 0.278 106 V C 0.034 176.137 176.094 0.015 0.000 1.021 106 V CA -0.918 61.328 62.300 -0.090 0.000 0.838 106 V CB 0.695 32.623 31.823 0.174 0.000 0.999 106 V HN 0.499 nan 8.190 nan 0.000 0.447 107 N N 2.236 120.927 118.700 -0.014 0.000 2.487 107 N HA 0.314 5.054 4.740 0.000 0.000 0.292 107 N C 0.169 175.706 175.510 0.045 0.000 1.108 107 N CA -0.398 52.656 53.050 0.006 0.000 0.956 107 N CB 1.466 39.943 38.487 -0.017 0.000 1.176 107 N HN 0.555 nan 8.380 nan 0.000 0.484 108 T N 0.857 115.423 114.554 0.020 0.000 2.792 108 T HA 0.292 4.642 4.350 0.000 0.000 0.286 108 T C 1.340 176.048 174.700 0.013 0.000 0.970 108 T CA 1.045 63.144 62.100 -0.000 0.000 1.187 108 T CB -0.011 68.819 68.868 -0.064 0.000 0.915 108 T HN 0.762 nan 8.240 nan 0.000 0.529 109 G N 3.598 112.430 108.800 0.055 0.000 2.259 109 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 109 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 109 G C -0.173 174.857 174.900 0.216 0.000 1.001 109 G CA -0.535 44.617 45.100 0.085 0.000 0.627 109 G HN 0.654 nan 8.290 nan 0.000 0.501 110 D N 1.826 122.320 120.400 0.156 0.000 2.458 110 D HA 0.378 5.018 4.640 0.000 0.000 0.243 110 D C 1.145 177.533 176.300 0.147 0.000 1.146 110 D CA 0.141 54.228 54.000 0.144 0.000 0.877 110 D CB 0.436 41.288 40.800 0.086 0.000 1.176 110 D HN 0.452 nan 8.370 nan 0.000 0.461 111 R N 2.171 122.712 120.500 0.069 0.000 2.522 111 R HA 0.172 4.512 4.340 0.000 0.000 0.284 111 R C 1.263 177.538 176.300 -0.043 0.000 1.032 111 R CA 0.159 56.168 56.100 -0.151 0.000 1.049 111 R CB 0.532 30.716 30.300 -0.193 0.000 0.956 111 R HN 0.576 nan 8.270 nan 0.000 0.422 112 I N -2.109 118.418 120.570 -0.073 0.000 4.592 112 I HA 0.502 4.673 4.170 0.000 0.000 0.329 112 I C 0.298 176.386 176.117 -0.050 0.000 1.309 112 I CA -0.225 61.075 61.300 0.000 0.000 1.243 112 I CB 0.749 38.771 38.000 0.038 0.000 1.241 112 I HN 0.521 nan 8.210 nan 0.000 0.434 113 A N 1.782 124.542 122.820 -0.100 0.000 2.483 113 A HA 0.670 4.990 4.320 0.000 0.000 0.294 113 A C -1.824 175.682 177.584 -0.130 0.000 1.077 113 A CA -0.607 51.369 52.037 -0.101 0.000 0.633 113 A CB 0.942 19.891 19.000 -0.085 0.000 1.318 113 A HN 0.355 nan 8.150 nan 0.000 0.455 114 Q N 0.321 120.052 119.800 -0.114 0.000 2.292 114 Q HA 0.694 5.034 4.340 0.000 0.000 0.270 114 Q C -1.561 174.364 176.000 -0.125 0.000 1.024 114 Q CA -0.759 54.977 55.803 -0.112 0.000 0.768 114 Q CB 1.969 30.649 28.738 -0.097 0.000 1.250 114 Q HN 0.618 nan 8.270 nan 0.000 0.447 115 L N 3.902 125.040 121.223 -0.142 0.000 2.360 115 L HA 0.426 4.766 4.340 0.000 0.000 0.276 115 L C -1.117 175.564 176.870 -0.315 0.000 1.121 115 L CA 0.049 54.728 54.840 -0.269 0.000 0.845 115 L CB 0.650 42.492 42.059 -0.362 0.000 1.143 115 L HN 0.711 nan 8.230 nan 0.000 0.452 116 I N 5.473 125.819 120.570 -0.373 0.000 2.389 116 I HA 0.191 4.361 4.170 0.000 0.000 0.288 116 I C -1.039 174.810 176.117 -0.446 0.000 0.999 116 I CA -0.706 60.413 61.300 -0.301 0.000 1.129 116 I CB 1.084 38.979 38.000 -0.176 0.000 1.288 116 I HN 0.429 nan 8.210 nan 0.000 0.444 117 Y N 5.301 125.534 120.300 -0.111 0.000 2.613 117 Y HA 0.255 4.805 4.550 0.001 0.000 0.354 117 Y C 0.358 176.168 175.900 -0.151 0.000 1.063 117 Y CA -0.311 57.697 58.100 -0.154 0.000 1.384 117 Y CB -0.030 38.375 38.460 -0.092 0.000 1.199 117 Y HN 0.464 nan 8.280 nan 0.000 0.517 118 Q N 2.979 122.674 119.800 -0.175 0.000 2.257 118 Q HA 0.393 4.733 4.340 0.000 0.000 0.255 118 Q C -0.266 175.747 176.000 0.022 0.000 0.920 118 Q CA -0.911 54.832 55.803 -0.101 0.000 0.927 118 Q CB 1.385 30.021 28.738 -0.170 0.000 1.229 118 Q HN 0.572 nan 8.270 nan 0.000 0.433 119 R N 2.401 122.905 120.500 0.006 0.000 2.442 119 R HA 0.347 4.687 4.340 0.000 0.000 0.291 119 R C -0.090 176.149 176.300 -0.102 0.000 1.069 119 R CA 0.271 56.349 56.100 -0.037 0.000 1.022 119 R CB 0.260 30.514 30.300 -0.078 0.000 0.976 119 R HN 0.563 nan 8.270 nan 0.000 0.443 120 I N -1.506 118.968 120.570 -0.159 0.000 3.264 120 I HA 0.519 4.689 4.170 0.000 0.000 0.315 120 I C -1.263 174.612 176.117 -0.404 0.000 1.154 120 I CA -1.324 59.828 61.300 -0.246 0.000 0.962 120 I CB 1.668 39.606 38.000 -0.103 0.000 1.265 120 I HN 0.278 nan 8.210 nan 0.000 0.463 121 Y N 0.990 121.188 120.300 -0.169 0.000 2.487 121 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 121 Y C -1.007 174.807 175.900 -0.144 0.000 1.076 121 Y CA -0.745 57.262 58.100 -0.155 0.000 1.115 121 Y CB 1.547 39.972 38.460 -0.057 0.000 1.235 121 Y HN 0.326 nan 8.280 nan 0.000 0.468 122 Y N 2.537 123.055 120.300 0.364 0.000 2.747 122 Y HA 0.369 4.920 4.550 0.000 0.000 0.362 122 Y C -2.046 173.951 175.900 0.162 0.000 1.026 122 Y CA -3.121 55.125 58.100 0.242 0.000 1.135 122 Y CB -0.528 38.096 38.460 0.274 0.000 1.175 122 Y HN 0.382 nan 8.280 nan 0.000 0.643 123 P HA 0.190 nan 4.420 nan 0.000 0.277 123 P C -0.200 177.158 177.300 0.096 0.000 1.240 123 P CA -0.501 62.661 63.100 0.104 0.000 0.798 123 P CB 1.638 33.353 31.700 0.026 0.000 0.979 124 E N 0.860 121.097 120.200 0.060 0.000 2.373 124 E HA 0.210 4.561 4.350 0.000 0.000 0.267 124 E C -0.484 176.132 176.600 0.028 0.000 1.032 124 E CA -0.376 56.050 56.400 0.043 0.000 0.889 124 E CB 0.494 30.213 29.700 0.031 0.000 0.984 124 E HN 0.373 nan 8.360 nan 0.000 0.425 125 L N 3.341 124.579 121.223 0.024 0.000 2.309 125 L HA 0.410 4.750 4.340 0.000 0.000 0.282 125 L C 0.145 177.021 176.870 0.009 0.000 1.036 125 L CA -0.366 54.483 54.840 0.016 0.000 0.806 125 L CB 1.390 43.460 42.059 0.017 0.000 1.220 125 L HN 0.539 nan 8.230 nan 0.000 0.429 126 E N 3.076 123.279 120.200 0.005 0.000 2.256 126 E HA 0.190 4.540 4.350 0.000 0.000 0.268 126 E C -1.280 175.320 176.600 0.001 0.000 0.877 126 E CA -0.618 55.784 56.400 0.003 0.000 0.757 126 E CB 2.237 31.937 29.700 0.000 0.000 1.183 126 E HN 0.635 nan 8.360 nan 0.000 0.418 127 E N 3.680 123.880 120.200 0.001 0.000 2.259 127 E HA 0.303 4.653 4.350 0.000 0.000 0.281 127 E C -0.495 176.104 176.600 -0.000 0.000 1.037 127 E CA -0.573 55.828 56.400 0.001 0.000 0.854 127 E CB 1.008 30.708 29.700 0.001 0.000 1.051 127 E HN 0.366 nan 8.360 nan 0.000 0.409 128 V N 1.190 121.103 119.914 -0.001 0.000 3.155 128 V HA 0.339 4.459 4.120 0.000 0.000 0.313 128 V C 0.377 176.470 176.094 -0.001 0.000 1.162 128 V CA -0.631 61.668 62.300 -0.001 0.000 1.048 128 V CB 1.778 33.599 31.823 -0.003 0.000 1.092 128 V HN 0.820 nan 8.190 nan 0.000 0.447 129 Q N 0.212 120.011 119.800 -0.001 0.000 2.378 129 Q HA 0.355 4.695 4.340 0.000 0.000 0.229 129 Q C 0.675 176.674 176.000 -0.001 0.000 0.882 129 Q CA 0.586 56.389 55.803 -0.001 0.000 0.936 129 Q CB 1.234 29.971 28.738 -0.001 0.000 1.092 129 Q HN 0.836 nan 8.270 nan 0.000 0.535 130 S N -0.286 115.413 115.700 -0.002 0.000 2.549 130 S HA 0.580 5.051 4.470 0.000 0.000 0.280 130 S C -1.038 173.561 174.600 -0.003 0.000 1.109 130 S CA -0.696 57.502 58.200 -0.002 0.000 0.905 130 S CB 0.896 64.095 63.200 -0.002 0.000 1.081 130 S HN 0.148 nan 8.310 nan 0.000 0.477 131 L N 0.000 121.221 121.223 -0.003 0.000 2.949 131 L HA 0.000 4.340 4.340 0.000 0.000 0.249 131 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 131 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502