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 2qoy_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.594 176.600 -0.011 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 I N -0.493 120.071 120.570 -0.009 0.000 2.611 4 I HA 0.525 4.695 4.170 -0.000 0.000 0.287 4 I C -0.924 175.186 176.117 -0.012 0.000 1.184 4 I CA -0.724 60.566 61.300 -0.017 0.000 1.054 4 I CB 1.709 39.697 38.000 -0.020 0.000 1.257 4 I HN 0.327 nan 8.210 nan 0.000 0.435 5 R N 3.858 124.346 120.500 -0.020 0.000 2.370 5 R HA 0.619 4.959 4.340 -0.000 0.000 0.309 5 R C -0.712 175.587 176.300 -0.002 0.000 1.059 5 R CA 0.335 56.432 56.100 -0.005 0.000 0.981 5 R CB 0.245 30.538 30.300 -0.011 0.000 0.972 5 R HN 0.958 nan 8.270 nan 0.000 0.437 6 T N 1.799 116.375 114.554 0.038 0.000 2.916 6 T HA 0.548 4.898 4.350 -0.000 0.000 0.305 6 T C -0.144 174.629 174.700 0.120 0.000 1.119 6 T CA -0.896 61.250 62.100 0.077 0.000 1.008 6 T CB 1.583 70.485 68.868 0.056 0.000 1.129 6 T HN 0.341 nan 8.240 nan 0.000 0.480 7 L N 2.411 123.753 121.223 0.199 0.000 2.341 7 L HA 0.602 4.942 4.340 -0.000 0.000 0.278 7 L C 0.007 176.944 176.870 0.112 0.000 1.005 7 L CA -1.036 53.901 54.840 0.162 0.000 0.818 7 L CB 1.939 44.125 42.059 0.212 0.000 1.259 7 L HN 0.828 nan 8.230 nan 0.000 0.418 8 Q N 1.745 121.579 119.800 0.058 0.000 2.309 8 Q HA 0.878 5.218 4.340 -0.000 0.000 0.264 8 Q C -0.579 175.423 176.000 0.004 0.000 1.008 8 Q CA -0.792 55.031 55.803 0.033 0.000 0.853 8 Q CB 2.625 31.376 28.738 0.022 0.000 1.314 8 Q HN 0.690 nan 8.270 nan 0.000 0.448 9 G N 1.184 109.980 108.800 -0.007 0.000 2.646 9 G HA2 0.447 4.407 3.960 -0.000 0.000 0.291 9 G HA3 0.447 4.407 3.960 -0.000 0.000 0.291 9 G C -1.490 173.393 174.900 -0.028 0.000 1.445 9 G CA -1.375 43.709 45.100 -0.027 0.000 0.814 9 G HN 0.798 nan 8.290 nan 0.000 0.495 10 R N 0.179 120.658 120.500 -0.034 0.000 2.438 10 R HA 0.529 4.869 4.340 -0.000 0.000 0.287 10 R C -0.145 176.132 176.300 -0.037 0.000 1.077 10 R CA -0.633 55.448 56.100 -0.032 0.000 1.034 10 R CB 1.019 31.300 30.300 -0.032 0.000 0.993 10 R HN 0.173 nan 8.270 nan 0.000 0.459 11 V N 3.206 123.100 119.914 -0.034 0.000 2.843 11 V HA -0.055 4.065 4.120 -0.000 0.000 0.305 11 V C 0.962 177.029 176.094 -0.045 0.000 1.065 11 V CA 0.142 62.418 62.300 -0.040 0.000 1.116 11 V CB 1.425 33.228 31.823 -0.034 0.000 0.968 11 V HN 0.811 nan 8.190 nan 0.000 0.487 12 V N 2.789 122.669 119.914 -0.057 0.000 3.562 12 V HA 0.407 4.527 4.120 -0.000 0.000 0.270 12 V C 0.505 176.563 176.094 -0.060 0.000 1.418 12 V CA 1.100 63.365 62.300 -0.057 0.000 1.033 12 V CB 1.100 32.883 31.823 -0.067 0.000 0.820 12 V HN 0.862 nan 8.190 nan 0.000 0.441 13 S N -0.058 115.600 115.700 -0.069 0.000 2.535 13 S HA 0.533 5.002 4.470 -0.000 0.000 0.272 13 S C -2.167 172.397 174.600 -0.060 0.000 1.149 13 S CA -0.380 57.780 58.200 -0.067 0.000 0.888 13 S CB 1.800 64.947 63.200 -0.088 0.000 1.110 13 S HN 0.377 nan 8.310 nan 0.000 0.463 14 D N 2.161 122.535 120.400 -0.044 0.000 2.381 14 D HA 0.521 5.161 4.640 -0.000 0.000 0.245 14 D C -0.123 176.161 176.300 -0.026 0.000 1.297 14 D CA -0.281 53.698 54.000 -0.035 0.000 0.931 14 D CB 0.913 41.696 40.800 -0.029 0.000 1.334 14 D HN 0.385 nan 8.370 nan 0.000 0.535 15 K N 1.112 121.498 120.400 -0.023 0.000 2.638 15 K HA 0.381 4.701 4.320 -0.000 0.000 0.207 15 K C 0.611 177.209 176.600 -0.004 0.000 1.429 15 K CA 0.291 56.571 56.287 -0.013 0.000 0.957 15 K CB -0.157 32.336 32.500 -0.013 0.000 1.733 15 K HN 0.274 nan 8.250 nan 0.000 0.474 16 M N 2.256 121.857 119.600 0.002 0.000 2.216 16 M HA -0.076 4.404 4.480 -0.000 0.000 0.317 16 M C -0.260 176.051 176.300 0.020 0.000 1.015 16 M CA 1.015 56.326 55.300 0.018 0.000 1.045 16 M CB -0.011 32.609 32.600 0.034 0.000 1.538 16 M HN 0.066 nan 8.290 nan 0.000 0.440 17 E N 2.032 122.249 120.200 0.029 0.000 2.257 17 E HA 0.079 4.429 4.350 -0.000 0.000 0.278 17 E C 0.040 176.664 176.600 0.041 0.000 1.049 17 E CA -0.169 56.247 56.400 0.027 0.000 0.876 17 E CB 0.434 30.152 29.700 0.030 0.000 1.035 17 E HN 0.509 nan 8.360 nan 0.000 0.419 18 K N 0.181 120.588 120.400 0.013 0.000 3.548 18 K HA -0.197 4.123 4.320 -0.000 0.000 0.310 18 K C -0.132 176.462 176.600 -0.011 0.000 1.282 18 K CA 1.052 57.327 56.287 -0.020 0.000 1.008 18 K CB -1.025 31.502 32.500 0.045 0.000 1.265 18 K HN 0.418 nan 8.250 nan 0.000 0.430 19 S N -0.103 115.625 115.700 0.048 0.000 2.722 19 S HA 0.794 5.264 4.470 -0.000 0.000 0.292 19 S C -0.115 174.497 174.600 0.021 0.000 1.135 19 S CA -0.647 57.600 58.200 0.078 0.000 1.003 19 S CB 1.907 65.167 63.200 0.100 0.000 1.067 19 S HN 0.259 nan 8.310 nan 0.000 0.546 20 I N 1.021 121.603 120.570 0.020 0.000 2.731 20 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 20 I C -1.468 174.615 176.117 -0.056 0.000 1.399 20 I CA -0.586 60.700 61.300 -0.023 0.000 1.048 20 I CB 1.900 39.887 38.000 -0.021 0.000 1.345 20 I HN 0.323 nan 8.210 nan 0.000 0.425 21 V N 6.519 126.362 119.914 -0.119 0.000 2.481 21 V HA 0.599 4.719 4.120 -0.000 0.000 0.286 21 V C -0.251 175.766 176.094 -0.128 0.000 1.042 21 V CA -0.546 61.634 62.300 -0.200 0.000 0.928 21 V CB 1.688 33.335 31.823 -0.292 0.000 0.986 21 V HN 0.393 nan 8.190 nan 0.000 0.462 22 V N 2.665 122.504 119.914 -0.126 0.000 2.841 22 V HA 0.824 4.944 4.120 -0.000 0.000 0.310 22 V C 0.035 176.065 176.094 -0.107 0.000 1.090 22 V CA -0.679 61.563 62.300 -0.096 0.000 0.930 22 V CB 2.073 33.853 31.823 -0.073 0.000 1.014 22 V HN 1.026 nan 8.190 nan 0.000 0.425 23 A N 4.305 127.074 122.820 -0.086 0.000 2.317 23 A HA 0.937 5.256 4.320 -0.000 0.000 0.327 23 A C -1.054 176.483 177.584 -0.078 0.000 1.178 23 A CA -0.348 51.640 52.037 -0.081 0.000 0.817 23 A CB 0.636 19.598 19.000 -0.062 0.000 1.189 23 A HN 0.671 nan 8.150 nan 0.000 0.489 24 I N 2.275 122.794 120.570 -0.086 0.000 2.468 24 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 24 I C 0.325 176.404 176.117 -0.063 0.000 1.038 24 I CA -0.143 61.110 61.300 -0.078 0.000 1.083 24 I CB 1.827 39.767 38.000 -0.100 0.000 1.223 24 I HN 0.876 nan 8.210 nan 0.000 0.443 25 E N 7.298 127.462 120.200 -0.061 0.000 2.322 25 E HA 0.808 5.158 4.350 -0.000 0.000 0.257 25 E C -0.603 175.960 176.600 -0.062 0.000 1.155 25 E CA -0.968 55.399 56.400 -0.056 0.000 0.936 25 E CB 1.429 31.087 29.700 -0.071 0.000 1.130 25 E HN 0.578 nan 8.360 nan 0.000 0.465 26 R N 0.007 120.479 120.500 -0.047 0.000 2.979 26 R HA 0.222 4.562 4.340 -0.000 0.000 0.245 26 R C -1.498 174.866 176.300 0.106 0.000 1.104 26 R CA -0.837 55.252 56.100 -0.020 0.000 1.056 26 R CB -0.097 30.216 30.300 0.021 0.000 1.265 26 R HN 0.342 nan 8.270 nan 0.000 0.470 27 F N 1.397 121.400 119.950 0.088 0.000 2.485 27 F HA 0.480 5.007 4.527 0.000 0.000 0.327 27 F C 0.765 176.643 175.800 0.129 0.000 1.203 27 F CA -0.368 57.722 58.000 0.149 0.000 1.295 27 F CB 1.326 40.464 39.000 0.230 0.000 1.191 27 F HN 0.355 nan 8.300 nan 0.000 0.588 28 V N 3.304 123.417 119.914 0.331 0.000 2.812 28 V HA 0.181 4.301 4.120 -0.000 0.000 0.280 28 V C -0.720 175.270 176.094 -0.173 0.000 1.324 28 V CA -1.095 61.245 62.300 0.065 0.000 0.933 28 V CB 1.192 33.037 31.823 0.038 0.000 1.091 28 V HN 0.787 nan 8.190 nan 0.000 0.455 29 K N 5.532 125.635 120.400 -0.496 0.000 2.448 29 K HA 0.151 4.471 4.320 -0.000 0.000 0.278 29 K C -0.023 176.383 176.600 -0.324 0.000 1.009 29 K CA -0.261 55.548 56.287 -0.796 0.000 0.995 29 K CB 0.316 32.270 32.500 -0.911 0.000 0.917 29 K HN 0.910 nan 8.250 nan 0.000 0.481 30 H N 5.797 124.698 119.070 -0.281 0.000 2.803 30 H HA 0.047 4.603 4.556 -0.000 0.000 0.330 30 H C -1.682 173.548 175.328 -0.164 0.000 1.057 30 H CA -1.770 54.180 56.048 -0.164 0.000 1.458 30 H CB 1.469 31.189 29.762 -0.069 0.000 1.470 30 H HN 0.553 nan 8.280 nan 0.000 0.560 31 P HA -0.118 nan 4.420 nan 0.000 0.226 31 P C 1.163 178.488 177.300 0.041 0.000 1.146 31 P CA 1.194 64.255 63.100 -0.065 0.000 0.773 31 P CB 0.672 32.280 31.700 -0.153 0.000 0.772 32 I N -4.443 116.243 120.570 0.193 0.000 5.046 32 I HA 0.105 4.275 4.170 -0.000 0.000 0.341 32 I C 1.387 177.598 176.117 0.157 0.000 1.257 32 I CA -0.114 61.231 61.300 0.075 0.000 1.421 32 I CB 0.411 38.385 38.000 -0.045 0.000 1.495 32 I HN -0.289 nan 8.210 nan 0.000 0.518 33 Y N 0.651 120.872 120.300 -0.131 0.000 2.478 33 Y HA 0.265 4.815 4.550 -0.000 0.000 0.261 33 Y C 2.053 177.893 175.900 -0.100 0.000 1.127 33 Y CA 0.180 58.115 58.100 -0.274 0.000 1.288 33 Y CB 0.848 38.902 38.460 -0.677 0.000 1.084 33 Y HN 0.378 nan 8.280 nan 0.000 0.530 34 G N 1.457 110.331 108.800 0.124 0.000 4.236 34 G HA2 -0.480 3.480 3.960 -0.000 0.000 0.222 34 G HA3 -0.480 3.480 3.960 -0.000 0.000 0.222 34 G C 0.507 175.387 174.900 -0.033 0.000 1.354 34 G CA 0.554 45.659 45.100 0.008 0.000 0.966 34 G HN 0.306 nan 8.290 nan 0.000 0.624 35 K N 1.992 122.446 120.400 0.090 0.000 2.386 35 K HA 0.047 4.367 4.320 -0.000 0.000 0.255 35 K C -0.176 176.491 176.600 0.111 0.000 1.134 35 K CA 0.239 56.609 56.287 0.140 0.000 1.203 35 K CB -0.919 31.650 32.500 0.115 0.000 0.768 35 K HN 0.253 nan 8.250 nan 0.000 0.501 36 F N 5.802 125.697 119.950 -0.093 0.000 2.543 36 F HA 0.233 4.760 4.527 0.000 0.000 0.375 36 F C 0.807 176.548 175.800 -0.099 0.000 1.075 36 F CA -0.158 57.738 58.000 -0.173 0.000 1.225 36 F CB 0.153 38.844 39.000 -0.515 0.000 1.099 36 F HN 0.300 nan 8.300 nan 0.000 0.561 37 I N 2.795 123.466 120.570 0.168 0.000 2.648 37 I HA 0.318 4.488 4.170 -0.000 0.000 0.304 37 I C -0.119 176.188 176.117 0.316 0.000 1.009 37 I CA -1.260 60.164 61.300 0.206 0.000 1.114 37 I CB 1.915 40.002 38.000 0.146 0.000 1.293 37 I HN 0.417 nan 8.210 nan 0.000 0.449 38 K N 4.497 125.070 120.400 0.288 0.000 2.276 38 K HA 0.409 4.729 4.320 -0.000 0.000 0.285 38 K C -0.701 175.974 176.600 0.125 0.000 1.062 38 K CA -0.438 55.993 56.287 0.239 0.000 0.918 38 K CB 0.811 33.414 32.500 0.172 0.000 1.055 38 K HN 0.484 nan 8.250 nan 0.000 0.477 39 R N 2.373 122.929 120.500 0.094 0.000 2.480 39 R HA 0.316 4.656 4.340 -0.000 0.000 0.306 39 R C -1.235 175.073 176.300 0.014 0.000 0.958 39 R CA -0.307 55.821 56.100 0.046 0.000 0.861 39 R CB 1.817 32.142 30.300 0.041 0.000 1.171 39 R HN 0.609 nan 8.270 nan 0.000 0.445 40 T N 1.843 116.396 114.554 -0.002 0.000 2.945 40 T HA 0.581 4.931 4.350 -0.000 0.000 0.286 40 T C -0.763 173.917 174.700 -0.033 0.000 1.025 40 T CA -0.631 61.455 62.100 -0.024 0.000 1.039 40 T CB 1.757 70.610 68.868 -0.026 0.000 1.068 40 T HN 0.549 nan 8.240 nan 0.000 0.497 41 T N 2.285 116.805 114.554 -0.056 0.000 3.011 41 T HA 0.362 4.711 4.350 -0.000 0.000 0.303 41 T C -0.712 173.930 174.700 -0.096 0.000 0.997 41 T CA -0.918 61.139 62.100 -0.072 0.000 1.007 41 T CB 1.079 69.892 68.868 -0.092 0.000 1.017 41 T HN 0.380 nan 8.240 nan 0.000 0.443 42 K N 2.971 123.329 120.400 -0.070 0.000 2.276 42 K HA 0.567 4.887 4.320 -0.000 0.000 0.285 42 K C -0.848 175.725 176.600 -0.046 0.000 1.062 42 K CA -0.692 55.553 56.287 -0.069 0.000 0.918 42 K CB 0.658 33.134 32.500 -0.040 0.000 1.055 42 K HN 0.225 nan 8.250 nan 0.000 0.477 43 L N 2.374 123.537 121.223 -0.100 0.000 2.319 43 L HA 0.327 4.667 4.340 -0.000 0.000 0.267 43 L C -0.454 176.453 176.870 0.063 0.000 1.011 43 L CA -0.748 54.054 54.840 -0.064 0.000 0.818 43 L CB 1.256 43.065 42.059 -0.418 0.000 1.316 43 L HN 0.502 nan 8.230 nan 0.000 0.432 44 H N 0.487 119.499 119.070 -0.098 0.000 2.628 44 H HA 0.473 5.029 4.556 -0.000 0.000 0.250 44 H C -0.044 175.311 175.328 0.046 0.000 1.442 44 H CA -0.681 55.358 56.048 -0.016 0.000 1.282 44 H CB 0.101 29.866 29.762 0.006 0.000 1.487 44 H HN 0.214 nan 8.280 nan 0.000 0.544 45 V N 0.797 120.789 119.914 0.130 0.000 3.816 45 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 45 V C 0.450 176.677 176.094 0.222 0.000 1.027 45 V CA -0.120 62.290 62.300 0.184 0.000 1.032 45 V CB 0.281 32.178 31.823 0.123 0.000 1.226 45 V HN 0.739 nan 8.190 nan 0.000 0.448 46 H N 0.325 119.456 119.070 0.101 0.000 2.970 46 H HA 0.441 4.997 4.556 0.000 0.000 0.315 46 H C -1.362 173.998 175.328 0.054 0.000 0.992 46 H CA -0.688 55.404 56.048 0.074 0.000 1.363 46 H CB 0.843 30.650 29.762 0.076 0.000 1.532 46 H HN 0.624 nan 8.280 nan 0.000 0.514 47 D N 3.933 124.140 120.400 -0.322 0.000 2.477 47 D HA 0.078 4.718 4.640 -0.000 0.000 0.239 47 D C 0.425 176.492 176.300 -0.389 0.000 1.102 47 D CA -0.281 53.545 54.000 -0.289 0.000 0.901 47 D CB 0.766 41.494 40.800 -0.120 0.000 1.026 47 D HN 0.618 nan 8.370 nan 0.000 0.515 48 E N 2.179 122.070 120.200 -0.516 0.000 2.520 48 E HA -0.038 4.312 4.350 -0.000 0.000 0.201 48 E C -0.009 176.519 176.600 -0.120 0.000 1.122 48 E CA 0.401 56.625 56.400 -0.293 0.000 0.896 48 E CB 0.290 29.902 29.700 -0.146 0.000 0.891 48 E HN 0.505 nan 8.360 nan 0.000 0.533 49 N N -0.465 118.169 118.700 -0.110 0.000 2.011 49 N HA -0.013 4.727 4.740 -0.000 0.000 0.228 49 N C -0.280 175.201 175.510 -0.049 0.000 1.378 49 N CA 0.009 53.024 53.050 -0.058 0.000 0.852 49 N CB 0.460 38.920 38.487 -0.044 0.000 1.111 49 N HN -0.002 nan 8.380 nan 0.000 0.497 50 N N 1.654 120.317 118.700 -0.062 0.000 2.753 50 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 50 N C 0.665 176.155 175.510 -0.034 0.000 1.097 50 N CA 1.269 54.292 53.050 -0.044 0.000 0.786 50 N CB -1.493 36.976 38.487 -0.030 0.000 1.137 50 N HN 0.652 nan 8.380 nan 0.000 0.566 51 E N -1.342 118.836 120.200 -0.036 0.000 2.515 51 E HA -0.022 4.328 4.350 -0.000 0.000 0.201 51 E C -0.401 176.186 176.600 -0.022 0.000 1.071 51 E CA 0.544 56.928 56.400 -0.026 0.000 0.880 51 E CB -0.036 29.649 29.700 -0.024 0.000 0.828 51 E HN 0.417 nan 8.360 nan 0.000 0.540 52 C N 1.565 120.850 119.300 -0.025 0.000 2.319 52 C HA 0.677 5.137 4.460 -0.000 0.000 0.335 52 C C 0.812 175.790 174.990 -0.021 0.000 1.274 52 C CA -0.622 58.383 59.018 -0.021 0.000 1.806 52 C CB 0.799 28.526 27.740 -0.021 0.000 2.329 52 C HN 0.439 nan 8.230 nan 0.000 0.524 53 G N 1.886 110.676 108.800 -0.018 0.000 2.412 53 G HA2 0.556 4.516 3.960 -0.000 0.000 0.318 53 G HA3 0.556 4.516 3.960 -0.000 0.000 0.318 53 G C -0.448 174.440 174.900 -0.020 0.000 1.146 53 G CA -0.530 44.559 45.100 -0.018 0.000 0.882 53 G HN 0.913 nan 8.290 nan 0.000 0.501 54 I N 0.687 121.244 120.570 -0.022 0.000 2.710 54 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 54 I C 1.433 177.537 176.117 -0.022 0.000 1.181 54 I CA 1.667 62.952 61.300 -0.025 0.000 1.430 54 I CB 0.743 38.728 38.000 -0.025 0.000 1.367 54 I HN 1.021 nan 8.210 nan 0.000 0.577 55 G N 4.594 113.379 108.800 -0.024 0.000 2.253 55 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 55 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 55 G C 0.052 174.940 174.900 -0.020 0.000 0.998 55 G CA 0.273 45.360 45.100 -0.022 0.000 0.621 55 G HN 0.691 nan 8.290 nan 0.000 0.524 56 D N -0.018 120.371 120.400 -0.019 0.000 2.382 56 D HA 0.429 5.069 4.640 -0.000 0.000 0.240 56 D C 0.620 176.911 176.300 -0.016 0.000 1.146 56 D CA 0.096 54.087 54.000 -0.016 0.000 0.897 56 D CB 1.353 42.144 40.800 -0.014 0.000 1.197 56 D HN 0.191 nan 8.370 nan 0.000 0.432 57 V N 2.848 122.755 119.914 -0.013 0.000 2.339 57 V HA 0.259 4.379 4.120 -0.000 0.000 0.261 57 V C 0.383 176.474 176.094 -0.006 0.000 1.058 57 V CA -0.407 61.886 62.300 -0.012 0.000 0.897 57 V CB 0.299 32.115 31.823 -0.011 0.000 1.052 57 V HN 0.384 nan 8.190 nan 0.000 0.480 58 V N 2.162 122.074 119.914 -0.003 0.000 3.234 58 V HA 0.813 4.932 4.120 -0.000 0.000 0.317 58 V C -0.476 175.630 176.094 0.020 0.000 1.147 58 V CA -0.782 61.522 62.300 0.007 0.000 1.037 58 V CB 2.173 34.000 31.823 0.007 0.000 1.148 58 V HN 0.756 nan 8.190 nan 0.000 0.455 59 E N 0.309 120.531 120.200 0.036 0.000 2.383 59 E HA 0.702 5.052 4.350 -0.000 0.000 0.275 59 E C -1.463 175.194 176.600 0.094 0.000 0.918 59 E CA -0.812 55.624 56.400 0.060 0.000 0.764 59 E CB 2.446 32.176 29.700 0.050 0.000 1.252 59 E HN 0.931 nan 8.360 nan 0.000 0.449 60 I N -0.919 119.745 120.570 0.157 0.000 3.493 60 I HA 0.667 4.837 4.170 -0.000 0.000 0.315 60 I C -1.379 174.896 176.117 0.263 0.000 1.202 60 I CA -1.099 60.336 61.300 0.225 0.000 0.943 60 I CB 1.327 39.519 38.000 0.320 0.000 1.349 60 I HN 0.811 nan 8.210 nan 0.000 0.480 61 R N 0.282 120.915 120.500 0.223 0.000 2.710 61 R HA 0.556 4.896 4.340 -0.000 0.000 0.270 61 R C -1.319 174.588 176.300 -0.656 0.000 1.021 61 R CA -0.794 55.226 56.100 -0.133 0.000 0.889 61 R CB 1.991 32.216 30.300 -0.126 0.000 1.243 61 R HN 0.718 nan 8.270 nan 0.000 0.464 62 E N 1.422 120.783 120.200 -1.399 0.000 2.289 62 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 62 E C -0.571 175.615 176.600 -0.690 0.000 1.032 62 E CA -0.530 54.842 56.400 -1.712 0.000 0.854 62 E CB 0.945 29.716 29.700 -1.549 0.000 1.046 62 E HN 0.729 nan 8.360 nan 0.000 0.409 63 C N 2.510 121.534 119.300 -0.461 0.000 3.275 63 C HA 0.581 5.041 4.460 -0.000 0.000 0.373 63 C C -0.069 174.842 174.990 -0.131 0.000 1.934 63 C CA -1.196 57.689 59.018 -0.221 0.000 1.228 63 C CB 0.400 28.057 27.740 -0.138 0.000 2.317 63 C HN 1.004 nan 8.230 nan 0.000 0.437 64 R N 2.150 122.600 120.500 -0.084 0.000 2.566 64 R HA 0.159 4.499 4.340 -0.000 0.000 0.273 64 R C -1.994 174.283 176.300 -0.037 0.000 0.981 64 R CA 0.056 56.124 56.100 -0.055 0.000 1.091 64 R CB 0.224 30.495 30.300 -0.048 0.000 0.924 64 R HN 0.673 nan 8.270 nan 0.000 0.411 65 P HA -0.004 nan 4.420 nan 0.000 0.262 65 P C 0.088 177.373 177.300 -0.026 0.000 1.455 65 P CA 0.085 63.183 63.100 -0.004 0.000 1.217 65 P CB 0.187 31.886 31.700 -0.000 0.000 1.625 66 L N 1.527 122.723 121.223 -0.044 0.000 2.353 66 L HA 0.023 4.363 4.340 -0.000 0.000 0.220 66 L C 1.383 178.208 176.870 -0.074 0.000 1.133 66 L CA 1.232 56.011 54.840 -0.101 0.000 0.798 66 L CB -1.016 40.910 42.059 -0.223 0.000 0.922 66 L HN 0.416 nan 8.230 nan 0.000 0.445 67 S N -1.732 113.949 115.700 -0.031 0.000 2.645 67 S HA 0.252 4.722 4.470 -0.000 0.000 0.268 67 S C -1.136 173.459 174.600 -0.008 0.000 1.110 67 S CA -1.128 57.062 58.200 -0.016 0.000 0.823 67 S CB 0.570 63.767 63.200 -0.005 0.000 1.091 67 S HN 0.088 nan 8.310 nan 0.000 0.466 68 K N 1.614 122.006 120.400 -0.014 0.000 2.484 68 K HA 0.209 4.529 4.320 -0.000 0.000 0.280 68 K C 1.115 177.678 176.600 -0.063 0.000 1.013 68 K CA 1.433 57.702 56.287 -0.030 0.000 1.029 68 K CB -0.139 32.344 32.500 -0.028 0.000 0.902 68 K HN 1.404 nan 8.250 nan 0.000 0.481 69 T N -0.027 114.470 114.554 -0.096 0.000 8.089 69 T HA -0.278 4.072 4.350 -0.000 0.000 0.315 69 T C -0.061 174.566 174.700 -0.121 0.000 2.025 69 T CA 1.857 63.830 62.100 -0.212 0.000 3.021 69 T CB -1.303 67.271 68.868 -0.491 0.000 2.356 69 T HN 0.738 nan 8.240 nan 0.000 1.220 70 K N 0.736 121.136 120.400 0.001 0.000 2.404 70 K HA 0.621 4.941 4.320 -0.000 0.000 0.257 70 K C 0.062 176.734 176.600 0.119 0.000 1.026 70 K CA -0.109 56.235 56.287 0.095 0.000 0.951 70 K CB 0.767 33.318 32.500 0.085 0.000 1.203 70 K HN 0.253 nan 8.250 nan 0.000 0.446 71 S N 2.582 118.429 115.700 0.245 0.000 2.787 71 S HA 0.178 4.648 4.470 -0.000 0.000 0.255 71 S C -0.966 173.805 174.600 0.286 0.000 1.051 71 S CA -0.586 57.757 58.200 0.240 0.000 1.124 71 S CB 0.229 63.575 63.200 0.244 0.000 1.104 71 S HN 0.463 nan 8.310 nan 0.000 0.623 72 W N 1.474 122.799 121.300 0.041 0.000 2.781 72 W HA 0.699 5.359 4.660 -0.001 0.000 0.345 72 W C -0.185 176.384 176.519 0.082 0.000 1.085 72 W CA -0.541 56.835 57.345 0.051 0.000 1.198 72 W CB 0.926 30.416 29.460 0.051 0.000 1.423 72 W HN -0.273 nan 8.180 nan 0.000 0.532 73 T N 3.592 118.308 114.554 0.270 0.000 2.876 73 T HA 0.329 4.678 4.350 -0.000 0.000 0.289 73 T C -0.740 174.061 174.700 0.169 0.000 1.014 73 T CA -0.723 61.509 62.100 0.219 0.000 0.986 73 T CB 1.312 70.281 68.868 0.170 0.000 1.021 73 T HN 0.350 nan 8.240 nan 0.000 0.458 74 L N 4.721 126.019 121.223 0.124 0.000 2.485 74 L HA 0.209 4.549 4.340 -0.000 0.000 0.275 74 L C 1.102 178.010 176.870 0.062 0.000 1.207 74 L CA 0.529 55.417 54.840 0.080 0.000 0.855 74 L CB 0.752 42.830 42.059 0.032 0.000 1.114 74 L HN 0.708 nan 8.230 nan 0.000 0.485 75 V N 2.916 122.863 119.914 0.056 0.000 3.013 75 V HA 0.375 4.494 4.120 -0.000 0.000 0.238 75 V C 0.537 176.646 176.094 0.025 0.000 1.161 75 V CA 0.467 62.790 62.300 0.039 0.000 1.170 75 V CB 0.090 31.938 31.823 0.043 0.000 0.917 75 V HN 1.017 nan 8.190 nan 0.000 0.478 76 R N -0.991 119.524 120.500 0.025 0.000 2.765 76 R HA 0.647 4.987 4.340 -0.000 0.000 0.277 76 R C -1.957 174.351 176.300 0.013 0.000 1.028 76 R CA -0.570 55.538 56.100 0.015 0.000 0.860 76 R CB 1.460 31.768 30.300 0.013 0.000 1.270 76 R HN 0.002 nan 8.270 nan 0.000 0.484 77 V N 1.106 121.024 119.914 0.006 0.000 2.837 77 V HA 0.383 4.503 4.120 -0.000 0.000 0.310 77 V C 0.605 176.700 176.094 0.003 0.000 1.059 77 V CA -0.435 61.867 62.300 0.003 0.000 1.004 77 V CB 1.637 33.459 31.823 -0.002 0.000 1.045 77 V HN 0.718 nan 8.190 nan 0.000 0.465 78 V N 0.644 120.558 119.914 0.000 0.000 3.029 78 V HA 0.319 4.439 4.120 -0.000 0.000 0.230 78 V C 0.223 176.316 176.094 -0.003 0.000 1.254 78 V CA 0.281 62.580 62.300 -0.000 0.000 1.276 78 V CB 0.502 32.325 31.823 -0.000 0.000 1.080 78 V HN 0.818 nan 8.190 nan 0.000 0.495 79 E N 0.241 120.438 120.200 -0.005 0.000 2.336 79 E HA 0.504 4.854 4.350 -0.000 0.000 0.267 79 E C -0.290 176.305 176.600 -0.008 0.000 0.906 79 E CA -0.578 55.818 56.400 -0.007 0.000 0.781 79 E CB 1.706 31.401 29.700 -0.008 0.000 1.261 79 E HN 0.272 nan 8.360 nan 0.000 0.436 80 K N 1.369 121.765 120.400 -0.008 0.000 2.520 80 K HA 0.544 4.864 4.320 -0.000 0.000 0.205 80 K C 0.790 177.384 176.600 -0.010 0.000 1.035 80 K CA 0.514 56.796 56.287 -0.008 0.000 1.188 80 K CB -0.011 32.485 32.500 -0.007 0.000 0.894 80 K HN 0.560 nan 8.250 nan 0.000 0.497 81 A N -1.495 121.319 122.820 -0.010 0.000 1.260 81 A HA -0.290 4.030 4.320 -0.000 0.000 0.276 81 A C 0.622 178.200 177.584 -0.010 0.000 1.132 81 A CA 1.634 53.664 52.037 -0.012 0.000 1.094 81 A CB -1.715 17.277 19.000 -0.013 0.000 1.471 81 A HN 0.502 nan 8.150 nan 0.000 0.723 82 V N 0.000 119.908 119.914 -0.009 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 82 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556