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 3ofo_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 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.508 32.500 0.014 0.000 1.064 4 I N 3.798 124.364 120.570 -0.007 0.000 2.268 4 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 4 I C -0.111 176.008 176.117 0.003 0.000 1.125 4 I CA 0.227 61.521 61.300 -0.010 0.000 1.236 4 I CB -0.333 37.649 38.000 -0.031 0.000 1.469 4 I HN 0.668 nan 8.210 nan 0.000 0.512 5 R N 1.453 121.968 120.500 0.026 0.000 1.523 5 R HA -0.089 4.251 4.340 -0.000 0.000 0.408 5 R C -0.136 176.215 176.300 0.085 0.000 1.263 5 R CA 0.507 56.639 56.100 0.054 0.000 0.934 5 R CB -1.570 28.765 30.300 0.058 0.000 2.954 5 R HN 0.680 nan 8.270 nan 0.000 0.496 6 T N 0.136 114.741 114.554 0.085 0.000 2.909 6 T HA 0.696 5.046 4.350 -0.000 0.000 0.289 6 T C -0.071 174.706 174.700 0.128 0.000 1.005 6 T CA -0.908 61.253 62.100 0.101 0.000 1.084 6 T CB 1.496 70.405 68.868 0.069 0.000 0.975 6 T HN 0.261 nan 8.240 nan 0.000 0.509 7 L N 2.561 123.874 121.223 0.151 0.000 2.409 7 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 7 L C 0.227 177.132 176.870 0.058 0.000 0.980 7 L CA -0.379 54.523 54.840 0.103 0.000 0.826 7 L CB 2.082 44.203 42.059 0.104 0.000 1.268 7 L HN 0.763 nan 8.230 nan 0.000 0.407 8 Q N 1.442 121.259 119.800 0.028 0.000 2.239 8 Q HA 0.887 5.227 4.340 -0.000 0.000 0.193 8 Q C -0.151 175.844 176.000 -0.009 0.000 1.004 8 Q CA -0.567 55.247 55.803 0.018 0.000 1.040 8 Q CB 1.837 30.587 28.738 0.020 0.000 1.149 8 Q HN 0.788 nan 8.270 nan 0.000 0.535 9 G N 0.114 108.909 108.800 -0.008 0.000 2.326 9 G HA2 0.024 3.984 3.960 -0.000 0.000 0.478 9 G HA3 0.024 3.984 3.960 -0.000 0.000 0.478 9 G C -0.869 174.022 174.900 -0.016 0.000 1.551 9 G CA -0.670 44.416 45.100 -0.023 0.000 0.946 9 G HN 0.577 nan 8.290 nan 0.000 0.671 10 R N 0.055 120.545 120.500 -0.017 0.000 2.650 10 R HA 0.833 5.173 4.340 -0.000 0.000 0.232 10 R C 0.489 176.780 176.300 -0.016 0.000 1.247 10 R CA -0.182 55.912 56.100 -0.011 0.000 1.061 10 R CB 0.006 30.301 30.300 -0.009 0.000 1.279 10 R HN 0.413 nan 8.270 nan 0.000 0.549 11 V N -1.873 118.035 119.914 -0.010 0.000 4.232 11 V HA 0.169 4.289 4.120 -0.000 0.000 0.187 11 V C 1.105 177.193 176.094 -0.009 0.000 1.113 11 V CA 0.503 62.798 62.300 -0.008 0.000 1.463 11 V CB 0.349 32.172 31.823 -0.000 0.000 1.877 11 V HN 0.777 nan 8.190 nan 0.000 0.437 12 V N -2.001 117.910 119.914 -0.005 0.000 6.622 12 V HA 0.187 4.307 4.120 -0.000 0.000 0.079 12 V C -0.585 175.509 176.094 -0.001 0.000 0.953 12 V CA 0.860 63.158 62.300 -0.003 0.000 0.498 12 V CB 0.166 31.992 31.823 0.006 0.000 0.665 12 V HN 0.780 nan 8.190 nan 0.000 0.744 13 S N -0.271 115.430 115.700 0.001 0.000 2.533 13 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 13 S C -0.108 174.491 174.600 -0.002 0.000 1.143 13 S CA 0.473 58.672 58.200 -0.001 0.000 0.891 13 S CB 1.725 64.923 63.200 -0.002 0.000 1.105 13 S HN 0.787 nan 8.310 nan 0.000 0.468 14 D N 2.662 123.059 120.400 -0.004 0.000 2.083 14 D HA -0.020 4.619 4.640 -0.000 0.000 0.199 14 D C 0.546 176.839 176.300 -0.011 0.000 0.980 14 D CA 1.214 55.210 54.000 -0.006 0.000 0.851 14 D CB -0.092 40.705 40.800 -0.005 0.000 0.997 14 D HN 0.439 nan 8.370 nan 0.000 0.449 15 K N 0.584 120.977 120.400 -0.011 0.000 2.366 15 K HA -0.058 4.262 4.320 -0.000 0.000 0.272 15 K C -0.498 176.089 176.600 -0.021 0.000 1.151 15 K CA 0.726 57.003 56.287 -0.016 0.000 1.173 15 K CB -0.680 31.812 32.500 -0.013 0.000 0.853 15 K HN 0.377 nan 8.250 nan 0.000 0.473 16 M N 2.166 121.748 119.600 -0.029 0.000 5.062 16 M HA 0.106 4.586 4.480 -0.000 0.000 0.622 16 M C -0.459 175.811 176.300 -0.050 0.000 2.206 16 M CA -0.174 55.101 55.300 -0.041 0.000 0.454 16 M CB -0.803 31.769 32.600 -0.046 0.000 1.476 16 M HN 0.660 nan 8.290 nan 0.000 0.660 17 E N 3.939 124.114 120.200 -0.042 0.000 2.024 17 E HA -0.206 4.144 4.350 -0.000 0.000 0.171 17 E C -0.717 175.843 176.600 -0.066 0.000 1.417 17 E CA 1.278 57.651 56.400 -0.045 0.000 0.650 17 E CB -0.724 28.954 29.700 -0.036 0.000 1.044 17 E HN 0.583 nan 8.360 nan 0.000 0.308 18 K N -0.832 119.519 120.400 -0.081 0.000 3.239 18 K HA -0.180 4.140 4.320 -0.000 0.000 0.270 18 K C -0.060 176.459 176.600 -0.136 0.000 1.083 18 K CA 0.764 56.969 56.287 -0.136 0.000 0.782 18 K CB -1.943 30.451 32.500 -0.176 0.000 1.290 18 K HN 0.255 nan 8.250 nan 0.000 0.474 19 S N 0.171 115.812 115.700 -0.098 0.000 2.952 19 S HA 0.193 4.663 4.470 -0.000 0.000 0.251 19 S C 0.246 174.813 174.600 -0.056 0.000 1.021 19 S CA -0.598 57.541 58.200 -0.102 0.000 1.067 19 S CB 0.257 63.385 63.200 -0.120 0.000 1.002 19 S HN 0.315 nan 8.310 nan 0.000 0.574 20 I N 2.753 123.306 120.570 -0.029 0.000 2.845 20 I HA 0.095 4.265 4.170 -0.000 0.000 0.296 20 I C 0.029 176.185 176.117 0.065 0.000 1.216 20 I CA 0.325 61.632 61.300 0.012 0.000 1.438 20 I CB 1.056 39.061 38.000 0.008 0.000 1.342 20 I HN 0.173 nan 8.210 nan 0.000 0.577 21 V N 8.054 128.010 119.914 0.069 0.000 2.531 21 V HA 0.648 4.768 4.120 -0.000 0.000 0.301 21 V C -0.829 175.274 176.094 0.015 0.000 1.034 21 V CA -0.404 61.953 62.300 0.095 0.000 0.865 21 V CB 1.943 33.868 31.823 0.170 0.000 0.995 21 V HN 0.394 nan 8.190 nan 0.000 0.424 22 V N 5.653 125.548 119.914 -0.032 0.000 2.581 22 V HA 0.850 4.969 4.120 -0.000 0.000 0.303 22 V C 0.510 176.547 176.094 -0.096 0.000 1.041 22 V CA -0.229 62.037 62.300 -0.058 0.000 0.907 22 V CB 1.679 33.464 31.823 -0.063 0.000 0.994 22 V HN 1.189 nan 8.190 nan 0.000 0.442 23 A N 5.105 127.879 122.820 -0.077 0.000 2.280 23 A HA 0.715 5.035 4.320 -0.000 0.000 0.320 23 A C -0.338 177.194 177.584 -0.088 0.000 1.366 23 A CA -0.387 51.598 52.037 -0.087 0.000 0.938 23 A CB -0.126 18.835 19.000 -0.065 0.000 1.157 23 A HN 0.789 nan 8.150 nan 0.000 0.536 24 I N 3.084 123.585 120.570 -0.115 0.000 2.308 24 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 24 I C 0.165 176.233 176.117 -0.081 0.000 1.078 24 I CA 0.007 61.248 61.300 -0.099 0.000 1.292 24 I CB 0.597 38.516 38.000 -0.135 0.000 1.423 24 I HN 0.584 nan 8.210 nan 0.000 0.493 25 E N 8.038 128.203 120.200 -0.058 0.000 2.231 25 E HA 0.514 4.864 4.350 -0.000 0.000 0.277 25 E C -0.477 176.103 176.600 -0.034 0.000 0.999 25 E CA -0.476 55.885 56.400 -0.065 0.000 0.827 25 E CB 2.220 31.883 29.700 -0.062 0.000 1.101 25 E HN 0.600 nan 8.360 nan 0.000 0.393 26 R N 1.342 121.806 120.500 -0.061 0.000 2.752 26 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 26 R C -1.216 175.065 176.300 -0.032 0.000 1.026 26 R CA -0.722 55.395 56.100 0.027 0.000 0.901 26 R CB 0.657 30.983 30.300 0.043 0.000 1.243 26 R HN 0.226 nan 8.270 nan 0.000 0.463 27 F N 0.404 120.391 119.950 0.062 0.000 2.483 27 F HA 0.676 5.203 4.527 -0.000 0.000 0.329 27 F C 0.126 176.024 175.800 0.164 0.000 1.064 27 F CA -0.429 57.644 58.000 0.121 0.000 0.986 27 F CB 2.400 41.489 39.000 0.148 0.000 1.218 27 F HN 0.436 nan 8.300 nan 0.000 0.484 28 V N 0.996 121.128 119.914 0.363 0.000 2.924 28 V HA 0.392 4.512 4.120 -0.000 0.000 0.300 28 V C -1.120 174.936 176.094 -0.065 0.000 1.227 28 V CA -1.200 61.217 62.300 0.195 0.000 0.954 28 V CB 1.788 33.643 31.823 0.054 0.000 1.055 28 V HN 0.733 nan 8.190 nan 0.000 0.429 29 K N 3.676 123.828 120.400 -0.412 0.000 2.472 29 K HA 0.082 4.401 4.320 -0.000 0.000 0.280 29 K C -0.089 176.336 176.600 -0.292 0.000 1.028 29 K CA -0.158 55.611 56.287 -0.864 0.000 1.045 29 K CB 0.025 32.096 32.500 -0.714 0.000 0.902 29 K HN 0.984 nan 8.250 nan 0.000 0.478 30 H N 6.110 125.011 119.070 -0.282 0.000 3.046 30 H HA 0.017 4.573 4.556 -0.000 0.000 0.303 30 H C -1.885 173.375 175.328 -0.113 0.000 1.002 30 H CA -1.754 54.231 56.048 -0.104 0.000 1.460 30 H CB 1.038 30.808 29.762 0.013 0.000 1.493 30 H HN 0.436 nan 8.280 nan 0.000 0.559 31 P HA -0.143 nan 4.420 nan 0.000 0.222 31 P C 0.712 178.010 177.300 -0.004 0.000 1.142 31 P CA 1.188 64.338 63.100 0.084 0.000 0.788 31 P CB 0.381 32.122 31.700 0.068 0.000 0.767 32 I N -4.400 116.136 120.570 -0.058 0.000 3.443 32 I HA 0.028 4.198 4.170 -0.000 0.000 0.277 32 I C 1.245 176.901 176.117 -0.769 0.000 1.169 32 I CA 0.910 61.894 61.300 -0.528 0.000 1.419 32 I CB -0.412 37.118 38.000 -0.783 0.000 1.331 32 I HN -0.188 nan 8.210 nan 0.000 0.458 33 Y N 0.377 120.438 120.300 -0.399 0.000 2.481 33 Y HA 0.478 5.028 4.550 -0.000 0.000 0.247 33 Y C 1.850 177.671 175.900 -0.132 0.000 1.151 33 Y CA -0.015 57.924 58.100 -0.267 0.000 1.238 33 Y CB 0.123 38.379 38.460 -0.341 0.000 1.179 33 Y HN 0.149 nan 8.280 nan 0.000 0.524 34 G N 1.424 110.218 108.800 -0.010 0.000 2.225 34 G HA2 -0.396 3.563 3.960 -0.000 0.000 0.272 34 G HA3 -0.396 3.563 3.960 -0.000 0.000 0.272 34 G C 0.542 175.397 174.900 -0.076 0.000 0.996 34 G CA 0.842 45.892 45.100 -0.082 0.000 0.710 34 G HN 0.408 nan 8.290 nan 0.000 0.522 35 K N -0.454 119.990 120.400 0.073 0.000 2.219 35 K HA 0.475 4.795 4.320 -0.000 0.000 0.258 35 K C -0.394 176.250 176.600 0.074 0.000 1.008 35 K CA -0.591 55.792 56.287 0.159 0.000 0.928 35 K CB 0.172 32.785 32.500 0.189 0.000 0.983 35 K HN -0.000 nan 8.250 nan 0.000 0.484 36 F N 3.649 123.708 119.950 0.182 0.000 2.405 36 F HA 0.283 4.810 4.527 -0.000 0.000 0.355 36 F C 0.063 176.028 175.800 0.276 0.000 1.121 36 F CA -0.994 57.150 58.000 0.240 0.000 1.112 36 F CB 0.807 39.964 39.000 0.261 0.000 1.126 36 F HN 0.295 nan 8.300 nan 0.000 0.481 37 I N 2.080 122.807 120.570 0.261 0.000 3.076 37 I HA 0.384 4.554 4.170 -0.000 0.000 0.313 37 I C -0.264 175.764 176.117 -0.149 0.000 1.053 37 I CA -1.299 60.047 61.300 0.075 0.000 1.048 37 I CB 0.758 38.746 38.000 -0.019 0.000 1.264 37 I HN 0.377 nan 8.210 nan 0.000 0.498 38 K N 1.445 121.645 120.400 -0.333 0.000 2.118 38 K HA 0.665 4.985 4.320 -0.000 0.000 0.264 38 K C -0.446 176.013 176.600 -0.235 0.000 1.000 38 K CA -0.761 55.244 56.287 -0.470 0.000 0.929 38 K CB 0.948 33.165 32.500 -0.471 0.000 1.021 38 K HN 0.286 nan 8.250 nan 0.000 0.463 39 R N 1.385 121.766 120.500 -0.199 0.000 2.850 39 R HA 0.142 4.482 4.340 -0.000 0.000 0.266 39 R C -1.217 175.016 176.300 -0.112 0.000 1.782 39 R CA -0.084 55.940 56.100 -0.127 0.000 1.310 39 R CB 0.588 30.831 30.300 -0.094 0.000 1.337 39 R HN 0.659 nan 8.270 nan 0.000 0.546 40 T N 1.091 115.578 114.554 -0.112 0.000 2.802 40 T HA 0.362 4.712 4.350 -0.000 0.000 0.305 40 T C -0.090 174.549 174.700 -0.102 0.000 1.053 40 T CA 0.094 62.132 62.100 -0.103 0.000 1.058 40 T CB 0.864 69.675 68.868 -0.096 0.000 0.988 40 T HN 0.424 nan 8.240 nan 0.000 0.539 41 T N 2.440 116.926 114.554 -0.114 0.000 3.143 41 T HA 0.353 4.703 4.350 -0.000 0.000 0.312 41 T C -0.538 174.062 174.700 -0.167 0.000 0.986 41 T CA -0.846 61.171 62.100 -0.138 0.000 1.024 41 T CB 1.164 69.943 68.868 -0.148 0.000 1.030 41 T HN 0.372 nan 8.240 nan 0.000 0.448 42 K N 2.610 122.906 120.400 -0.174 0.000 2.143 42 K HA 0.746 5.066 4.320 -0.000 0.000 0.272 42 K C -0.758 175.671 176.600 -0.286 0.000 1.001 42 K CA -0.684 55.484 56.287 -0.198 0.000 0.915 42 K CB 1.239 33.641 32.500 -0.165 0.000 1.047 42 K HN 0.406 nan 8.250 nan 0.000 0.458 43 L N 2.711 123.754 121.223 -0.299 0.000 2.431 43 L HA 0.325 4.665 4.340 -0.000 0.000 0.266 43 L C -0.848 175.898 176.870 -0.207 0.000 0.978 43 L CA -1.075 53.554 54.840 -0.351 0.000 0.822 43 L CB 1.793 43.553 42.059 -0.498 0.000 1.310 43 L HN 0.599 nan 8.230 nan 0.000 0.409 44 H N 2.722 121.766 119.070 -0.043 0.000 2.800 44 H HA 0.334 4.890 4.556 -0.000 0.000 0.291 44 H C -0.494 174.874 175.328 0.068 0.000 1.076 44 H CA -0.202 55.851 56.048 0.009 0.000 1.452 44 H CB 1.366 31.145 29.762 0.027 0.000 1.461 44 H HN 0.108 nan 8.280 nan 0.000 0.488 45 V N 3.772 123.799 119.914 0.187 0.000 2.513 45 V HA 0.049 4.169 4.120 -0.000 0.000 0.299 45 V C 0.372 176.571 176.094 0.175 0.000 1.035 45 V CA -0.931 61.491 62.300 0.204 0.000 0.889 45 V CB 1.459 33.372 31.823 0.151 0.000 0.988 45 V HN 0.807 nan 8.190 nan 0.000 0.440 46 H N 3.303 122.453 119.070 0.133 0.000 3.001 46 H HA 0.059 4.615 4.556 -0.000 0.000 0.334 46 H C 0.299 175.665 175.328 0.064 0.000 1.034 46 H CA 0.740 56.839 56.048 0.085 0.000 1.420 46 H CB 0.656 30.461 29.762 0.071 0.000 1.405 46 H HN 0.702 nan 8.280 nan 0.000 0.593 47 D N 3.739 123.836 120.400 -0.506 0.000 2.462 47 D HA -0.008 4.632 4.640 -0.000 0.000 0.221 47 D C 0.094 176.298 176.300 -0.160 0.000 1.173 47 D CA -0.211 53.660 54.000 -0.216 0.000 0.831 47 D CB 0.320 41.004 40.800 -0.193 0.000 1.001 47 D HN 0.573 nan 8.370 nan 0.000 0.499 48 E N 2.784 122.938 120.200 -0.077 0.000 2.812 48 E HA -0.199 4.151 4.350 -0.000 0.000 0.276 48 E C 0.421 177.049 176.600 0.047 0.000 0.946 48 E CA 0.283 56.745 56.400 0.103 0.000 0.971 48 E CB -0.299 29.582 29.700 0.302 0.000 0.960 48 E HN 0.435 nan 8.360 nan 0.000 0.479 49 N N 3.807 122.528 118.700 0.035 0.000 2.666 49 N HA -0.341 4.399 4.740 -0.000 0.000 0.274 49 N C -0.621 174.892 175.510 0.005 0.000 1.043 49 N CA 0.506 53.568 53.050 0.019 0.000 0.782 49 N CB -1.290 37.213 38.487 0.027 0.000 0.912 49 N HN 0.703 nan 8.380 nan 0.000 0.556 50 N N -0.398 118.295 118.700 -0.012 0.000 2.790 50 N HA -0.312 4.428 4.740 -0.000 0.000 0.272 50 N C 0.425 175.933 175.510 -0.004 0.000 0.957 50 N CA 1.983 55.024 53.050 -0.015 0.000 0.859 50 N CB -0.536 37.943 38.487 -0.014 0.000 0.922 50 N HN 0.868 nan 8.380 nan 0.000 0.576 51 E N 0.118 120.320 120.200 0.003 0.000 3.056 51 E HA 0.065 4.415 4.350 -0.000 0.000 0.275 51 E C 0.918 177.523 176.600 0.009 0.000 1.468 51 E CA 0.037 56.444 56.400 0.011 0.000 1.219 51 E CB -0.391 29.323 29.700 0.023 0.000 1.119 51 E HN 0.823 nan 8.360 nan 0.000 0.710 52 C N -1.308 118.000 119.300 0.013 0.000 0.610 52 C HA 0.101 4.561 4.460 -0.000 0.000 0.546 52 C C 0.858 175.853 174.990 0.007 0.000 1.180 52 C CA -0.092 58.933 59.018 0.012 0.000 2.043 52 C CB -1.994 25.756 27.740 0.018 0.000 3.572 52 C HN 0.833 nan 8.230 nan 0.000 0.538 53 G N 4.601 113.405 108.800 0.006 0.000 2.568 53 G HA2 0.598 4.558 3.960 -0.000 0.000 0.293 53 G HA3 0.598 4.558 3.960 -0.000 0.000 0.293 53 G C 0.142 175.043 174.900 0.003 0.000 1.347 53 G CA -0.440 44.662 45.100 0.003 0.000 1.039 53 G HN 1.582 nan 8.290 nan 0.000 0.523 54 I N -0.192 120.378 120.570 0.001 0.000 2.754 54 I HA 0.398 4.568 4.170 -0.000 0.000 0.285 54 I C 1.306 177.424 176.117 0.001 0.000 1.166 54 I CA 1.575 62.876 61.300 0.000 0.000 1.417 54 I CB 0.616 38.615 38.000 -0.001 0.000 1.382 54 I HN 1.351 nan 8.210 nan 0.000 0.588 55 G N 5.850 114.650 108.800 -0.000 0.000 2.268 55 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.240 55 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.240 55 G C 0.085 174.986 174.900 0.002 0.000 1.010 55 G CA 0.257 45.357 45.100 0.000 0.000 0.618 55 G HN 0.693 nan 8.290 nan 0.000 0.516 56 D N 0.631 121.033 120.400 0.004 0.000 2.488 56 D HA 0.368 5.008 4.640 -0.000 0.000 0.238 56 D C 0.743 177.047 176.300 0.007 0.000 1.138 56 D CA 0.291 54.296 54.000 0.007 0.000 0.873 56 D CB 1.476 42.282 40.800 0.010 0.000 1.183 56 D HN 0.247 nan 8.370 nan 0.000 0.458 57 V N 3.654 123.574 119.914 0.009 0.000 2.221 57 V HA 0.107 4.227 4.120 -0.000 0.000 0.258 57 V C 0.612 176.715 176.094 0.015 0.000 1.179 57 V CA -0.567 61.739 62.300 0.009 0.000 1.022 57 V CB 0.764 32.593 31.823 0.010 0.000 1.228 57 V HN 0.293 nan 8.190 nan 0.000 0.487 58 V N 3.394 123.318 119.914 0.017 0.000 3.170 58 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 58 V C 0.091 176.205 176.094 0.034 0.000 1.071 58 V CA -0.260 62.056 62.300 0.027 0.000 1.063 58 V CB 2.006 33.848 31.823 0.032 0.000 1.123 58 V HN 0.898 nan 8.190 nan 0.000 0.464 59 E N 2.761 122.989 120.200 0.047 0.000 2.221 59 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 59 E C -1.421 175.234 176.600 0.093 0.000 0.933 59 E CA -0.721 55.716 56.400 0.062 0.000 0.809 59 E CB 1.829 31.562 29.700 0.056 0.000 1.190 59 E HN 0.709 nan 8.360 nan 0.000 0.406 60 I N 2.685 123.336 120.570 0.134 0.000 2.752 60 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 60 I C -1.137 175.180 176.117 0.333 0.000 1.219 60 I CA -0.885 60.550 61.300 0.225 0.000 1.030 60 I CB 2.281 40.416 38.000 0.225 0.000 1.259 60 I HN 0.580 nan 8.210 nan 0.000 0.423 61 R N 3.291 123.974 120.500 0.304 0.000 2.686 61 R HA 0.560 4.900 4.340 -0.000 0.000 0.283 61 R C -0.959 175.172 176.300 -0.282 0.000 0.978 61 R CA -0.866 55.294 56.100 0.100 0.000 0.897 61 R CB 1.829 32.126 30.300 -0.005 0.000 1.192 61 R HN 0.519 nan 8.270 nan 0.000 0.457 62 E N 2.414 121.973 120.200 -1.068 0.000 2.338 62 E HA 0.297 4.647 4.350 -0.000 0.000 0.272 62 E C -0.447 175.708 176.600 -0.742 0.000 1.029 62 E CA -0.639 54.720 56.400 -1.736 0.000 0.872 62 E CB 0.730 29.318 29.700 -1.854 0.000 1.015 62 E HN 0.817 nan 8.360 nan 0.000 0.417 63 C N 3.054 122.008 119.300 -0.576 0.000 3.274 63 C HA 0.650 5.110 4.460 -0.000 0.000 0.371 63 C C -0.111 174.756 174.990 -0.204 0.000 2.432 63 C CA -1.162 57.683 59.018 -0.288 0.000 1.291 63 C CB 0.362 27.990 27.740 -0.188 0.000 2.851 63 C HN 0.946 nan 8.230 nan 0.000 0.456 64 R N 0.855 121.278 120.500 -0.128 0.000 2.738 64 R HA 0.377 4.717 4.340 -0.000 0.000 0.268 64 R C -2.834 173.437 176.300 -0.048 0.000 1.062 64 R CA -0.622 55.430 56.100 -0.081 0.000 1.158 64 R CB -1.267 28.994 30.300 -0.064 0.000 1.046 64 R HN 0.489 nan 8.270 nan 0.000 0.493 65 P HA 0.033 nan 4.420 nan 0.000 0.263 65 P C -0.064 177.255 177.300 0.032 0.000 1.195 65 P CA 0.339 63.453 63.100 0.023 0.000 0.762 65 P CB 0.297 32.010 31.700 0.021 0.000 0.799 66 L N 2.119 123.384 121.223 0.070 0.000 2.808 66 L HA 0.277 4.617 4.340 -0.000 0.000 0.246 66 L C 0.396 177.324 176.870 0.097 0.000 1.153 66 L CA 0.021 54.916 54.840 0.091 0.000 0.956 66 L CB -0.122 42.037 42.059 0.166 0.000 1.270 66 L HN 0.541 nan 8.230 nan 0.000 0.528 67 S N -1.384 114.362 115.700 0.077 0.000 2.758 67 S HA 0.008 4.477 4.470 -0.000 0.000 0.278 67 S C -0.851 173.789 174.600 0.066 0.000 0.905 67 S CA -1.012 57.226 58.200 0.063 0.000 0.960 67 S CB 0.742 63.977 63.200 0.059 0.000 1.211 67 S HN 0.125 nan 8.310 nan 0.000 0.462 68 K N 1.359 121.790 120.400 0.051 0.000 2.441 68 K HA 0.113 4.433 4.320 -0.000 0.000 0.273 68 K C -0.343 176.309 176.600 0.087 0.000 1.090 68 K CA 1.553 57.874 56.287 0.057 0.000 1.158 68 K CB -0.877 31.648 32.500 0.042 0.000 0.847 68 K HN 0.956 nan 8.250 nan 0.000 0.483 69 T N 3.129 117.745 114.554 0.104 0.000 3.102 69 T HA -0.200 4.150 4.350 -0.000 0.000 0.447 69 T C -0.691 174.134 174.700 0.209 0.000 0.772 69 T CA 1.464 63.655 62.100 0.151 0.000 2.328 69 T CB -0.834 68.137 68.868 0.172 0.000 1.672 69 T HN 0.791 nan 8.240 nan 0.000 0.625 70 K N 0.981 121.496 120.400 0.192 0.000 2.535 70 K HA 0.397 4.717 4.320 -0.000 0.000 0.310 70 K C -0.459 176.274 176.600 0.221 0.000 1.178 70 K CA -0.489 55.938 56.287 0.234 0.000 1.052 70 K CB 0.738 33.355 32.500 0.196 0.000 1.364 70 K HN 0.097 nan 8.250 nan 0.000 0.475 71 S N 3.272 119.163 115.700 0.317 0.000 2.977 71 S HA 0.260 4.729 4.470 -0.000 0.000 0.250 71 S C -1.522 173.129 174.600 0.085 0.000 1.005 71 S CA -0.478 57.834 58.200 0.187 0.000 1.081 71 S CB 0.041 63.320 63.200 0.132 0.000 1.018 71 S HN 0.540 nan 8.310 nan 0.000 0.539 72 W N 1.777 123.116 121.300 0.065 0.000 2.740 72 W HA 0.376 5.036 4.660 -0.000 0.000 0.316 72 W C 0.016 176.586 176.519 0.086 0.000 1.020 72 W CA -0.622 56.757 57.345 0.057 0.000 1.278 72 W CB 0.190 29.678 29.460 0.046 0.000 1.224 72 W HN -0.106 nan 8.180 nan 0.000 0.393 73 T N 3.797 118.471 114.554 0.200 0.000 2.701 73 T HA 0.364 4.714 4.350 -0.000 0.000 0.303 73 T C 0.338 175.162 174.700 0.205 0.000 1.030 73 T CA -0.371 61.843 62.100 0.190 0.000 1.010 73 T CB 0.285 69.192 68.868 0.066 0.000 1.007 73 T HN 0.228 nan 8.240 nan 0.000 0.532 74 L N -0.124 121.200 121.223 0.168 0.000 2.491 74 L HA 0.897 5.236 4.340 -0.000 0.000 0.264 74 L C 0.499 177.428 176.870 0.098 0.000 1.053 74 L CA -0.993 53.929 54.840 0.137 0.000 0.858 74 L CB -0.669 41.457 42.059 0.112 0.000 1.519 74 L HN 0.553 nan 8.230 nan 0.000 0.508 75 V N -3.714 116.249 119.914 0.081 0.000 5.926 75 V HA 0.511 4.630 4.120 -0.000 0.000 0.073 75 V C 0.986 177.109 176.094 0.049 0.000 0.838 75 V CA -0.495 61.841 62.300 0.059 0.000 1.270 75 V CB -0.386 31.470 31.823 0.055 0.000 2.339 75 V HN 0.836 nan 8.190 nan 0.000 0.433 76 R N -0.118 120.409 120.500 0.044 0.000 2.995 76 R HA 0.540 4.880 4.340 -0.000 0.000 0.287 76 R C -1.298 175.024 176.300 0.037 0.000 1.168 76 R CA 0.500 56.621 56.100 0.036 0.000 1.183 76 R CB 0.638 30.958 30.300 0.033 0.000 1.157 76 R HN 0.485 nan 8.270 nan 0.000 0.577 77 V N 1.377 121.309 119.914 0.029 0.000 2.737 77 V HA 0.202 4.322 4.120 -0.000 0.000 0.298 77 V C -1.215 174.892 176.094 0.021 0.000 1.163 77 V CA -0.783 61.533 62.300 0.027 0.000 0.925 77 V CB 2.137 33.975 31.823 0.025 0.000 1.037 77 V HN 0.480 nan 8.190 nan 0.000 0.433 78 V N 3.622 123.548 119.914 0.020 0.000 2.304 78 V HA 0.693 4.813 4.120 -0.000 0.000 0.278 78 V C -0.271 175.832 176.094 0.014 0.000 1.018 78 V CA -0.477 61.833 62.300 0.017 0.000 0.814 78 V CB 0.483 32.316 31.823 0.017 0.000 1.021 78 V HN 1.048 nan 8.190 nan 0.000 0.440 79 E N 2.741 122.949 120.200 0.012 0.000 8.269 79 E HA -0.143 4.206 4.350 -0.000 0.000 0.479 79 E C -0.860 175.745 176.600 0.009 0.000 1.009 79 E CA -0.127 56.279 56.400 0.010 0.000 1.890 79 E CB -0.338 29.367 29.700 0.009 0.000 0.983 79 E HN 0.653 nan 8.360 nan 0.000 0.262 80 K N 0.364 120.769 120.400 0.007 0.000 2.557 80 K HA 0.419 4.739 4.320 -0.000 0.000 0.246 80 K C 0.141 176.744 176.600 0.005 0.000 1.206 80 K CA 0.472 56.763 56.287 0.006 0.000 0.820 80 K CB -0.175 32.329 32.500 0.006 0.000 1.588 80 K HN 0.588 nan 8.250 nan 0.000 0.409 81 A N 2.380 125.203 122.820 0.005 0.000 2.548 81 A HA 0.314 4.634 4.320 -0.000 0.000 0.247 81 A C 0.098 177.684 177.584 0.004 0.000 1.067 81 A CA 0.114 52.154 52.037 0.004 0.000 0.757 81 A CB -0.225 18.777 19.000 0.003 0.000 0.996 81 A HN 0.149 nan 8.150 nan 0.000 0.504 82 V N 0.000 119.916 119.914 0.003 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.302 62.300 0.003 0.000 1.235 82 V CB 0.000 31.824 31.823 0.002 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556