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 3i1q_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 0.000 176.618 176.600 0.030 0.000 0.988 3 K CA 0.000 56.304 56.287 0.028 0.000 0.838 3 K CB 0.000 32.519 32.500 0.032 0.000 1.064 4 I N 3.177 123.767 120.570 0.032 0.000 2.365 4 I HA 0.417 4.587 4.170 0.000 0.000 0.291 4 I C 0.390 176.543 176.117 0.059 0.000 1.004 4 I CA -0.014 61.307 61.300 0.035 0.000 1.311 4 I CB 0.844 38.856 38.000 0.020 0.000 1.401 4 I HN 0.616 nan 8.210 nan 0.000 0.491 5 R N 2.450 122.985 120.500 0.059 0.000 1.694 5 R HA -0.137 4.203 4.340 0.000 0.000 0.360 5 R C -0.384 175.970 176.300 0.089 0.000 1.272 5 R CA 0.595 56.742 56.100 0.078 0.000 1.254 5 R CB -1.261 29.101 30.300 0.102 0.000 3.513 5 R HN 0.865 nan 8.270 nan 0.000 0.481 6 T N 1.203 115.795 114.554 0.064 0.000 2.761 6 T HA 0.540 4.890 4.350 0.000 0.000 0.296 6 T C 0.046 174.772 174.700 0.043 0.000 0.934 6 T CA -0.832 61.300 62.100 0.053 0.000 1.091 6 T CB 0.803 69.692 68.868 0.036 0.000 0.896 6 T HN 0.290 nan 8.240 nan 0.000 0.515 7 L N 3.622 124.868 121.223 0.039 0.000 2.406 7 L HA 0.434 4.774 4.340 0.000 0.000 0.272 7 L C 0.723 177.574 176.870 -0.031 0.000 0.980 7 L CA -0.474 54.358 54.840 -0.012 0.000 0.831 7 L CB 2.082 44.107 42.059 -0.058 0.000 1.253 7 L HN 0.599 nan 8.230 nan 0.000 0.406 8 Q N 2.032 121.806 119.800 -0.044 0.000 2.349 8 Q HA 0.552 4.892 4.340 0.000 0.000 0.455 8 Q C 0.294 176.254 176.000 -0.067 0.000 1.031 8 Q CA 0.444 56.223 55.803 -0.041 0.000 0.693 8 Q CB -0.175 28.546 28.738 -0.028 0.000 3.634 8 Q HN 0.789 nan 8.270 nan 0.000 0.358 9 G N 1.705 110.464 108.800 -0.069 0.000 2.778 9 G HA2 -0.232 3.729 3.960 0.000 0.000 0.686 9 G HA3 -0.232 3.729 3.960 0.000 0.000 0.686 9 G C 0.157 175.016 174.900 -0.069 0.000 1.309 9 G CA 0.356 45.405 45.100 -0.084 0.000 0.904 9 G HN 0.421 nan 8.290 nan 0.000 0.593 10 R N 0.931 121.392 120.500 -0.065 0.000 0.907 10 R HA 0.651 4.991 4.340 0.000 0.000 0.051 10 R C 1.112 177.377 176.300 -0.058 0.000 0.449 10 R CA 0.886 56.955 56.100 -0.052 0.000 2.146 10 R CB -0.375 29.898 30.300 -0.046 0.000 0.497 10 R HN 0.721 nan 8.270 nan 0.000 0.796 11 V N -2.374 117.509 119.914 -0.052 0.000 5.259 11 V HA 0.228 4.348 4.120 0.000 0.000 0.136 11 V C 0.978 177.039 176.094 -0.055 0.000 0.888 11 V CA 0.186 62.455 62.300 -0.052 0.000 1.412 11 V CB 0.367 32.169 31.823 -0.036 0.000 2.358 11 V HN 0.713 nan 8.190 nan 0.000 0.398 12 V N -1.756 118.133 119.914 -0.041 0.000 6.835 12 V HA 0.225 4.345 4.120 0.000 0.000 0.071 12 V C -0.574 175.506 176.094 -0.024 0.000 0.898 12 V CA 0.983 63.261 62.300 -0.037 0.000 0.463 12 V CB 0.280 32.078 31.823 -0.042 0.000 0.663 12 V HN 0.807 nan 8.190 nan 0.000 0.752 13 S N -0.630 115.059 115.700 -0.018 0.000 2.579 13 S HA 0.567 5.037 4.470 0.000 0.000 0.272 13 S C -0.121 174.473 174.600 -0.010 0.000 1.141 13 S CA 0.464 58.657 58.200 -0.011 0.000 0.843 13 S CB 1.801 64.998 63.200 -0.006 0.000 1.122 13 S HN 0.779 nan 8.310 nan 0.000 0.468 14 D N 1.480 121.875 120.400 -0.009 0.000 2.269 14 D HA 0.123 4.763 4.640 0.000 0.000 0.220 14 D C 0.401 176.697 176.300 -0.006 0.000 0.962 14 D CA 0.807 54.802 54.000 -0.009 0.000 0.884 14 D CB 0.036 40.831 40.800 -0.009 0.000 1.023 14 D HN 0.313 nan 8.370 nan 0.000 0.484 15 K N 1.044 121.442 120.400 -0.003 0.000 2.351 15 K HA 0.104 4.424 4.320 0.000 0.000 0.287 15 K C -0.213 176.389 176.600 0.004 0.000 1.068 15 K CA 0.339 56.626 56.287 -0.001 0.000 0.998 15 K CB -0.602 31.898 32.500 -0.000 0.000 0.968 15 K HN 0.281 nan 8.250 nan 0.000 0.464 16 M N 2.489 122.091 119.600 0.004 0.000 5.942 16 M HA 0.042 4.522 4.480 0.000 0.000 0.699 16 M C -0.588 175.717 176.300 0.008 0.000 2.491 16 M CA -0.192 55.114 55.300 0.010 0.000 0.176 16 M CB -1.044 31.568 32.600 0.019 0.000 1.414 16 M HN 0.636 nan 8.290 nan 0.000 0.743 17 E N 4.112 124.313 120.200 0.002 0.000 1.757 17 E HA -0.214 4.136 4.350 0.000 0.000 0.182 17 E C -0.448 176.149 176.600 -0.004 0.000 1.337 17 E CA 1.781 58.181 56.400 -0.001 0.000 0.563 17 E CB -0.483 29.219 29.700 0.003 0.000 1.024 17 E HN 0.594 nan 8.360 nan 0.000 0.278 18 K N 0.159 120.548 120.400 -0.018 0.000 3.071 18 K HA -0.207 4.113 4.320 0.000 0.000 0.265 18 K C -0.146 176.450 176.600 -0.006 0.000 1.060 18 K CA 0.830 57.093 56.287 -0.040 0.000 0.767 18 K CB -1.944 30.521 32.500 -0.058 0.000 1.241 18 K HN 0.275 nan 8.250 nan 0.000 0.486 19 S N 0.572 116.281 115.700 0.015 0.000 2.740 19 S HA 0.329 4.800 4.470 0.000 0.000 0.244 19 S C -0.229 174.406 174.600 0.057 0.000 1.101 19 S CA -0.651 57.579 58.200 0.051 0.000 1.123 19 S CB 0.234 63.464 63.200 0.050 0.000 1.012 19 S HN 0.287 nan 8.310 nan 0.000 0.491 20 I N 2.809 123.397 120.570 0.030 0.000 2.452 20 I HA 0.209 4.380 4.170 0.000 0.000 0.287 20 I C 0.442 176.566 176.117 0.011 0.000 1.079 20 I CA 0.085 61.393 61.300 0.014 0.000 1.387 20 I CB 1.208 39.204 38.000 -0.008 0.000 1.404 20 I HN 0.271 nan 8.210 nan 0.000 0.522 21 V N 6.595 126.500 119.914 -0.015 0.000 3.262 21 V HA 0.714 4.834 4.120 0.000 0.000 0.313 21 V C -0.329 175.703 176.094 -0.104 0.000 1.070 21 V CA -0.393 61.855 62.300 -0.087 0.000 1.049 21 V CB 1.995 33.726 31.823 -0.154 0.000 1.157 21 V HN 0.374 nan 8.190 nan 0.000 0.454 22 V N 1.528 121.348 119.914 -0.158 0.000 2.789 22 V HA 0.785 4.905 4.120 0.000 0.000 0.311 22 V C 0.276 176.273 176.094 -0.161 0.000 1.073 22 V CA 0.002 62.213 62.300 -0.148 0.000 0.921 22 V CB 1.874 33.593 31.823 -0.173 0.000 1.009 22 V HN 1.342 nan 8.190 nan 0.000 0.426 23 A N 5.955 128.698 122.820 -0.128 0.000 3.079 23 A HA 0.608 4.928 4.320 0.000 0.000 0.315 23 A C -0.090 177.421 177.584 -0.123 0.000 1.334 23 A CA -0.342 51.623 52.037 -0.121 0.000 1.048 23 A CB -0.514 18.430 19.000 -0.093 0.000 1.156 23 A HN 0.732 nan 8.150 nan 0.000 0.523 24 I N 1.139 121.619 120.570 -0.150 0.000 2.618 24 I HA 0.097 4.267 4.170 0.000 0.000 0.284 24 I C 0.728 176.768 176.117 -0.128 0.000 1.146 24 I CA 0.251 61.467 61.300 -0.140 0.000 1.425 24 I CB 0.523 38.420 38.000 -0.172 0.000 1.383 24 I HN 0.481 nan 8.210 nan 0.000 0.562 25 E N 6.415 126.543 120.200 -0.119 0.000 2.285 25 E HA 0.696 5.046 4.350 0.000 0.000 0.254 25 E C -0.635 175.884 176.600 -0.135 0.000 1.011 25 E CA -0.716 55.597 56.400 -0.145 0.000 0.873 25 E CB 2.261 31.863 29.700 -0.163 0.000 1.229 25 E HN 0.645 nan 8.360 nan 0.000 0.422 26 R N -0.791 119.592 120.500 -0.194 0.000 2.829 26 R HA 0.400 4.740 4.340 0.000 0.000 0.283 26 R C -1.578 174.590 176.300 -0.219 0.000 1.013 26 R CA -0.750 55.277 56.100 -0.122 0.000 0.848 26 R CB 0.237 30.509 30.300 -0.047 0.000 1.291 26 R HN 0.211 nan 8.270 nan 0.000 0.496 27 F N 0.834 120.824 119.950 0.067 0.000 2.508 27 F HA 0.672 5.200 4.527 0.000 0.000 0.325 27 F C -0.198 175.666 175.800 0.108 0.000 1.090 27 F CA -0.514 57.558 58.000 0.120 0.000 0.945 27 F CB 2.652 41.767 39.000 0.191 0.000 1.156 27 F HN 0.494 nan 8.300 nan 0.000 0.463 28 V N 1.027 121.125 119.914 0.307 0.000 2.686 28 V HA 0.516 4.636 4.120 0.000 0.000 0.306 28 V C -0.754 175.225 176.094 -0.193 0.000 1.065 28 V CA -1.142 61.182 62.300 0.041 0.000 0.894 28 V CB 1.720 33.540 31.823 -0.006 0.000 1.004 28 V HN 0.693 nan 8.190 nan 0.000 0.424 29 K N 4.156 124.217 120.400 -0.565 0.000 2.315 29 K HA 0.131 4.451 4.320 0.000 0.000 0.291 29 K C 0.235 176.656 176.600 -0.299 0.000 1.074 29 K CA -0.140 55.638 56.287 -0.850 0.000 0.936 29 K CB -0.070 31.785 32.500 -1.075 0.000 1.049 29 K HN 1.081 nan 8.250 nan 0.000 0.471 30 H N 5.553 124.491 119.070 -0.221 0.000 3.177 30 H HA -0.092 4.464 4.556 0.000 0.000 0.313 30 H C -1.738 173.512 175.328 -0.131 0.000 0.983 30 H CA -0.301 55.683 56.048 -0.107 0.000 1.358 30 H CB 0.931 30.684 29.762 -0.014 0.000 1.294 30 H HN 0.431 nan 8.280 nan 0.000 0.587 31 P HA -0.131 nan 4.420 nan 0.000 0.216 31 P C 1.077 178.372 177.300 -0.008 0.000 1.150 31 P CA 1.226 64.240 63.100 -0.143 0.000 0.837 31 P CB 0.400 31.954 31.700 -0.243 0.000 0.786 32 I N -3.120 117.563 120.570 0.187 0.000 3.098 32 I HA -0.027 4.143 4.170 0.000 0.000 0.241 32 I C 1.725 177.745 176.117 -0.163 0.000 1.081 32 I CA 0.885 62.107 61.300 -0.130 0.000 1.487 32 I CB -1.124 36.541 38.000 -0.558 0.000 1.366 32 I HN -0.172 nan 8.210 nan 0.000 0.463 33 Y N 1.227 121.498 120.300 -0.047 0.000 2.477 33 Y HA 0.303 4.853 4.550 0.000 0.000 0.303 33 Y C 1.815 177.682 175.900 -0.056 0.000 1.202 33 Y CA 0.109 58.115 58.100 -0.156 0.000 1.282 33 Y CB -0.555 37.704 38.460 -0.335 0.000 1.071 33 Y HN 0.347 nan 8.280 nan 0.000 0.510 34 G N 1.509 110.380 108.800 0.119 0.000 2.280 34 G HA2 -0.392 3.569 3.960 0.000 0.000 0.282 34 G HA3 -0.392 3.569 3.960 0.000 0.000 0.282 34 G C 0.306 175.274 174.900 0.114 0.000 1.000 34 G CA 0.634 45.780 45.100 0.076 0.000 0.751 34 G HN 0.459 nan 8.290 nan 0.000 0.515 35 K N -0.293 120.198 120.400 0.151 0.000 2.172 35 K HA 0.556 4.876 4.320 0.000 0.000 0.276 35 K C -0.092 176.651 176.600 0.238 0.000 1.013 35 K CA -0.936 55.492 56.287 0.234 0.000 0.913 35 K CB 0.315 32.912 32.500 0.160 0.000 1.055 35 K HN 0.013 nan 8.250 nan 0.000 0.461 36 F N 5.051 125.041 119.950 0.067 0.000 2.467 36 F HA 0.241 4.768 4.527 0.000 0.000 0.362 36 F C 0.079 176.022 175.800 0.239 0.000 1.090 36 F CA -0.793 57.272 58.000 0.108 0.000 1.202 36 F CB 0.511 39.469 39.000 -0.070 0.000 1.113 36 F HN 0.291 nan 8.300 nan 0.000 0.541 37 I N 2.101 122.947 120.570 0.460 0.000 2.689 37 I HA 0.326 4.496 4.170 0.000 0.000 0.299 37 I C -0.608 175.684 176.117 0.291 0.000 1.059 37 I CA -1.293 60.242 61.300 0.392 0.000 1.055 37 I CB 1.574 39.713 38.000 0.232 0.000 1.243 37 I HN 0.358 nan 8.210 nan 0.000 0.425 38 K N 3.409 123.868 120.400 0.099 0.000 2.416 38 K HA 0.363 4.684 4.320 0.000 0.000 0.283 38 K C -0.306 176.217 176.600 -0.128 0.000 1.037 38 K CA -0.218 55.922 56.287 -0.244 0.000 0.995 38 K CB 0.468 32.811 32.500 -0.262 0.000 0.938 38 K HN 0.329 nan 8.250 nan 0.000 0.475 39 R N 2.052 122.453 120.500 -0.164 0.000 2.451 39 R HA 0.233 4.573 4.340 0.000 0.000 0.307 39 R C -1.130 175.101 176.300 -0.115 0.000 0.965 39 R CA -0.213 55.828 56.100 -0.098 0.000 0.865 39 R CB 1.342 31.605 30.300 -0.060 0.000 1.174 39 R HN 0.510 nan 8.270 nan 0.000 0.455 40 T N 1.718 116.212 114.554 -0.099 0.000 2.944 40 T HA 0.590 4.940 4.350 0.000 0.000 0.284 40 T C -0.614 174.028 174.700 -0.098 0.000 1.010 40 T CA -0.558 61.478 62.100 -0.106 0.000 1.025 40 T CB 1.618 70.425 68.868 -0.101 0.000 1.079 40 T HN 0.502 nan 8.240 nan 0.000 0.516 41 T N 2.407 116.890 114.554 -0.118 0.000 3.089 41 T HA 0.300 4.650 4.350 0.000 0.000 0.340 41 T C -0.346 174.249 174.700 -0.176 0.000 1.008 41 T CA -0.966 61.054 62.100 -0.132 0.000 1.096 41 T CB 0.556 69.340 68.868 -0.140 0.000 1.024 41 T HN 0.428 nan 8.240 nan 0.000 0.477 42 K N 2.531 122.829 120.400 -0.170 0.000 2.219 42 K HA 0.642 4.963 4.320 0.000 0.000 0.258 42 K C -0.507 175.909 176.600 -0.307 0.000 1.008 42 K CA -0.566 55.589 56.287 -0.221 0.000 0.928 42 K CB 0.943 33.322 32.500 -0.202 0.000 0.983 42 K HN 0.407 nan 8.250 nan 0.000 0.484 43 L N 2.142 123.141 121.223 -0.374 0.000 2.543 43 L HA 0.194 4.534 4.340 0.000 0.000 0.265 43 L C -0.798 175.872 176.870 -0.334 0.000 0.945 43 L CA -0.845 53.747 54.840 -0.413 0.000 0.869 43 L CB 1.865 43.579 42.059 -0.575 0.000 1.294 43 L HN 0.695 nan 8.230 nan 0.000 0.405 44 H N 3.574 122.660 119.070 0.026 0.000 3.015 44 H HA 0.255 4.811 4.556 0.000 0.000 0.268 44 H C -0.427 174.994 175.328 0.156 0.000 1.113 44 H CA -0.106 55.989 56.048 0.078 0.000 1.479 44 H CB 0.975 30.792 29.762 0.091 0.000 1.493 44 H HN 0.126 nan 8.280 nan 0.000 0.486 45 V N 3.169 123.199 119.914 0.194 0.000 2.628 45 V HA 0.008 4.128 4.120 0.000 0.000 0.306 45 V C 0.246 176.459 176.094 0.198 0.000 1.045 45 V CA -0.951 61.484 62.300 0.225 0.000 0.905 45 V CB 1.835 33.736 31.823 0.130 0.000 0.997 45 V HN 0.763 nan 8.190 nan 0.000 0.436 46 H N 3.506 122.657 119.070 0.135 0.000 3.160 46 H HA 0.143 4.699 4.556 0.000 0.000 0.257 46 H C -0.035 175.333 175.328 0.066 0.000 1.140 46 H CA -0.095 56.006 56.048 0.088 0.000 1.492 46 H CB 0.112 29.917 29.762 0.072 0.000 1.529 46 H HN 0.653 nan 8.280 nan 0.000 0.490 47 D N 4.698 124.889 120.400 -0.347 0.000 3.110 47 D HA 0.000 4.640 4.640 0.000 0.000 0.254 47 D C 0.372 176.434 176.300 -0.397 0.000 1.283 47 D CA -0.310 53.532 54.000 -0.262 0.000 0.944 47 D CB 0.246 40.977 40.800 -0.115 0.000 1.066 47 D HN 0.609 nan 8.370 nan 0.000 0.496 48 E N 2.088 121.887 120.200 -0.670 0.000 2.461 48 E HA -0.165 4.185 4.350 0.000 0.000 0.263 48 E C 0.967 177.485 176.600 -0.138 0.000 1.143 48 E CA 0.039 56.207 56.400 -0.386 0.000 0.994 48 E CB 0.222 29.879 29.700 -0.072 0.000 0.973 48 E HN 0.465 nan 8.360 nan 0.000 0.457 49 N N 2.979 121.644 118.700 -0.057 0.000 2.685 49 N HA -0.405 4.335 4.740 0.000 0.000 0.251 49 N C -0.856 174.632 175.510 -0.037 0.000 1.020 49 N CA 0.732 53.764 53.050 -0.028 0.000 0.762 49 N CB -1.596 36.887 38.487 -0.007 0.000 0.958 49 N HN 0.725 nan 8.380 nan 0.000 0.539 50 N N -1.194 117.474 118.700 -0.055 0.000 2.701 50 N HA -0.264 4.476 4.740 0.000 0.000 0.257 50 N C -0.017 175.473 175.510 -0.034 0.000 0.969 50 N CA 1.800 54.824 53.050 -0.044 0.000 0.786 50 N CB -1.189 37.281 38.487 -0.028 0.000 0.917 50 N HN 0.866 nan 8.380 nan 0.000 0.541 51 E N 0.230 120.407 120.200 -0.039 0.000 2.392 51 E HA 0.298 4.648 4.350 0.000 0.000 0.256 51 E C 1.244 177.831 176.600 -0.022 0.000 1.145 51 E CA 0.177 56.562 56.400 -0.024 0.000 0.929 51 E CB 0.939 30.627 29.700 -0.020 0.000 0.998 51 E HN 0.702 nan 8.360 nan 0.000 0.442 52 C N -1.135 118.157 119.300 -0.014 0.000 0.168 52 C HA 0.203 4.663 4.460 0.000 0.000 0.017 52 C C 0.797 175.778 174.990 -0.015 0.000 0.171 52 C CA -0.162 58.849 59.018 -0.013 0.000 0.499 52 C CB -1.892 25.841 27.740 -0.012 0.000 3.212 52 C HN 1.266 nan 8.230 nan 0.000 1.118 53 G N -0.466 108.326 108.800 -0.014 0.000 2.782 53 G HA2 0.673 4.633 3.960 0.000 0.000 0.304 53 G HA3 0.673 4.633 3.960 0.000 0.000 0.304 53 G C -0.502 174.388 174.900 -0.015 0.000 1.315 53 G CA -0.543 44.548 45.100 -0.014 0.000 0.791 53 G HN 1.914 nan 8.290 nan 0.000 0.519 54 I N 0.871 121.432 120.570 -0.015 0.000 2.906 54 I HA 0.252 4.422 4.170 0.000 0.000 0.302 54 I C 1.423 177.530 176.117 -0.017 0.000 1.220 54 I CA 2.421 63.711 61.300 -0.017 0.000 1.441 54 I CB 0.438 38.429 38.000 -0.014 0.000 1.336 54 I HN 1.615 nan 8.210 nan 0.000 0.565 55 G N 5.413 114.200 108.800 -0.021 0.000 2.317 55 G HA2 -0.270 3.690 3.960 0.000 0.000 0.227 55 G HA3 -0.270 3.690 3.960 0.000 0.000 0.227 55 G C 0.054 174.942 174.900 -0.020 0.000 1.042 55 G CA 0.164 45.252 45.100 -0.020 0.000 0.623 55 G HN 0.697 nan 8.290 nan 0.000 0.509 56 D N 1.121 121.510 120.400 -0.018 0.000 2.502 56 D HA 0.334 4.974 4.640 0.000 0.000 0.249 56 D C 0.963 177.251 176.300 -0.020 0.000 1.188 56 D CA 0.351 54.342 54.000 -0.016 0.000 0.890 56 D CB 1.218 42.010 40.800 -0.014 0.000 1.140 56 D HN 0.268 nan 8.370 nan 0.000 0.505 57 V N 4.366 124.269 119.914 -0.018 0.000 1.984 57 V HA -0.007 4.113 4.120 0.000 0.000 0.272 57 V C 0.888 176.973 176.094 -0.015 0.000 1.706 57 V CA -0.279 62.008 62.300 -0.021 0.000 1.644 57 V CB -0.031 31.782 31.823 -0.017 0.000 1.509 57 V HN 0.347 nan 8.190 nan 0.000 0.511 58 V N 2.068 121.972 119.914 -0.016 0.000 3.287 58 V HA 0.185 4.305 4.120 0.000 0.000 0.306 58 V C 0.452 176.541 176.094 -0.007 0.000 1.103 58 V CA 0.113 62.409 62.300 -0.007 0.000 1.159 58 V CB 1.671 33.490 31.823 -0.006 0.000 1.036 58 V HN 0.866 nan 8.190 nan 0.000 0.487 59 E N 3.484 123.689 120.200 0.010 0.000 2.212 59 E HA 0.574 4.925 4.350 0.000 0.000 0.268 59 E C -1.300 175.329 176.600 0.047 0.000 0.902 59 E CA -0.715 55.696 56.400 0.018 0.000 0.779 59 E CB 1.647 31.363 29.700 0.026 0.000 1.172 59 E HN 0.647 nan 8.360 nan 0.000 0.409 60 I N 3.170 123.777 120.570 0.062 0.000 2.740 60 I HA 0.481 4.651 4.170 0.000 0.000 0.303 60 I C -0.153 176.131 176.117 0.277 0.000 1.044 60 I CA -1.007 60.386 61.300 0.155 0.000 1.064 60 I CB 2.000 40.069 38.000 0.114 0.000 1.249 60 I HN 0.521 nan 8.210 nan 0.000 0.433 61 R N 2.621 123.334 120.500 0.354 0.000 2.832 61 R HA 0.619 4.960 4.340 0.000 0.000 0.271 61 R C -0.809 175.644 176.300 0.256 0.000 0.996 61 R CA -0.831 55.462 56.100 0.322 0.000 0.977 61 R CB 1.781 32.156 30.300 0.126 0.000 1.168 61 R HN 0.574 nan 8.270 nan 0.000 0.482 62 E N 0.596 120.641 120.200 -0.260 0.000 2.318 62 E HA 0.427 4.777 4.350 0.000 0.000 0.265 62 E C -0.696 175.604 176.600 -0.500 0.000 1.069 62 E CA -0.545 55.209 56.400 -1.076 0.000 0.893 62 E CB 1.126 30.189 29.700 -1.061 0.000 1.076 62 E HN 0.818 nan 8.360 nan 0.000 0.414 63 C N 0.725 119.716 119.300 -0.515 0.000 3.263 63 C HA 0.502 4.963 4.460 0.000 0.000 0.369 63 C C -0.630 174.216 174.990 -0.240 0.000 1.634 63 C CA -1.284 57.569 59.018 -0.276 0.000 1.143 63 C CB 0.083 27.712 27.740 -0.185 0.000 1.910 63 C HN 0.920 nan 8.230 nan 0.000 0.425 64 R N 0.806 121.210 120.500 -0.160 0.000 2.643 64 R HA 0.412 4.752 4.340 0.000 0.000 0.270 64 R C -2.845 173.381 176.300 -0.123 0.000 1.061 64 R CA -0.486 55.538 56.100 -0.126 0.000 1.107 64 R CB -1.109 29.135 30.300 -0.094 0.000 0.999 64 R HN 0.549 nan 8.270 nan 0.000 0.460 65 P HA 0.077 nan 4.420 nan 0.000 0.265 65 P C 0.460 177.731 177.300 -0.048 0.000 1.222 65 P CA 0.013 63.075 63.100 -0.064 0.000 0.767 65 P CB 0.488 32.160 31.700 -0.046 0.000 0.801 66 L N 1.468 122.674 121.223 -0.030 0.000 2.130 66 L HA 0.005 4.345 4.340 0.000 0.000 0.200 66 L C 1.498 178.367 176.870 -0.002 0.000 1.075 66 L CA 1.395 56.221 54.840 -0.024 0.000 0.768 66 L CB -0.371 41.682 42.059 -0.010 0.000 0.933 66 L HN 0.446 nan 8.230 nan 0.000 0.451 67 S N -1.452 114.256 115.700 0.015 0.000 3.137 67 S HA 0.238 4.708 4.470 0.000 0.000 0.292 67 S C -0.240 174.353 174.600 -0.011 0.000 1.041 67 S CA -0.725 57.477 58.200 0.003 0.000 0.956 67 S CB 1.314 64.520 63.200 0.010 0.000 1.360 67 S HN -0.025 nan 8.310 nan 0.000 0.690 68 K N 1.695 122.076 120.400 -0.032 0.000 2.363 68 K HA 0.265 4.585 4.320 0.000 0.000 0.289 68 K C -0.771 175.783 176.600 -0.078 0.000 1.063 68 K CA 0.502 56.760 56.287 -0.048 0.000 0.967 68 K CB -0.564 31.900 32.500 -0.059 0.000 0.987 68 K HN 0.667 nan 8.250 nan 0.000 0.473 69 T N 3.471 118.011 114.554 -0.023 0.000 3.177 69 T HA -0.208 4.142 4.350 0.000 0.000 0.439 69 T C -0.537 174.204 174.700 0.069 0.000 0.771 69 T CA 1.222 63.340 62.100 0.031 0.000 2.254 69 T CB -0.899 67.980 68.868 0.019 0.000 1.667 69 T HN 0.737 nan 8.240 nan 0.000 0.619 70 K N 1.079 121.553 120.400 0.123 0.000 2.834 70 K HA 0.393 4.713 4.320 0.000 0.000 0.259 70 K C -0.674 176.013 176.600 0.144 0.000 1.158 70 K CA -0.549 55.856 56.287 0.197 0.000 1.068 70 K CB 0.802 33.381 32.500 0.131 0.000 1.324 70 K HN 0.134 nan 8.250 nan 0.000 0.552 71 S N 3.171 118.975 115.700 0.173 0.000 2.422 71 S HA 0.329 4.799 4.470 0.000 0.000 0.226 71 S C -1.533 172.793 174.600 -0.456 0.000 1.242 71 S CA -0.561 57.568 58.200 -0.118 0.000 1.231 71 S CB -0.092 62.988 63.200 -0.199 0.000 1.067 71 S HN 0.509 nan 8.310 nan 0.000 0.462 72 W N 0.113 121.448 121.300 0.058 0.000 3.372 72 W HA 0.481 5.141 4.660 0.000 0.000 0.315 72 W C -0.610 175.961 176.519 0.087 0.000 1.223 72 W CA -0.495 56.884 57.345 0.057 0.000 1.202 72 W CB 1.468 30.956 29.460 0.048 0.000 1.367 72 W HN -0.084 nan 8.180 nan 0.000 0.531 73 T N 5.018 119.747 114.554 0.292 0.000 2.881 73 T HA 0.412 4.762 4.350 0.000 0.000 0.290 73 T C -0.241 174.588 174.700 0.215 0.000 1.000 73 T CA -0.785 61.464 62.100 0.249 0.000 0.978 73 T CB 0.841 69.816 68.868 0.179 0.000 0.997 73 T HN 0.385 nan 8.240 nan 0.000 0.443 74 L N 2.866 124.190 121.223 0.170 0.000 2.474 74 L HA 0.557 4.897 4.340 0.000 0.000 0.259 74 L C 0.134 177.063 176.870 0.099 0.000 1.232 74 L CA 0.045 54.955 54.840 0.117 0.000 0.821 74 L CB -0.639 41.461 42.059 0.068 0.000 1.108 74 L HN 0.503 nan 8.230 nan 0.000 0.495 75 V N -0.010 119.949 119.914 0.075 0.000 3.261 75 V HA 0.321 4.441 4.120 0.000 0.000 0.212 75 V C 1.207 177.327 176.094 0.042 0.000 1.381 75 V CA 0.235 62.571 62.300 0.061 0.000 1.322 75 V CB 0.021 31.881 31.823 0.062 0.000 1.188 75 V HN 0.920 nan 8.190 nan 0.000 0.520 76 R N 0.408 120.930 120.500 0.037 0.000 2.705 76 R HA 0.739 5.079 4.340 0.000 0.000 0.246 76 R C -1.645 174.666 176.300 0.018 0.000 1.142 76 R CA -0.171 55.944 56.100 0.025 0.000 1.114 76 R CB 2.069 32.382 30.300 0.023 0.000 1.256 76 R HN 0.156 nan 8.270 nan 0.000 0.536 77 V N 1.040 120.961 119.914 0.012 0.000 2.932 77 V HA 0.515 4.636 4.120 0.000 0.000 0.307 77 V C -1.040 175.056 176.094 0.004 0.000 1.147 77 V CA -0.811 61.492 62.300 0.006 0.000 0.951 77 V CB 1.997 33.823 31.823 0.005 0.000 1.031 77 V HN 0.568 nan 8.190 nan 0.000 0.426 78 V N 0.726 120.640 119.914 -0.000 0.000 3.087 78 V HA 0.841 4.961 4.120 0.000 0.000 0.306 78 V C -0.542 175.550 176.094 -0.004 0.000 1.187 78 V CA -0.897 61.403 62.300 -0.001 0.000 0.999 78 V CB 1.709 33.531 31.823 -0.001 0.000 1.049 78 V HN 0.999 nan 8.190 nan 0.000 0.431 79 E N 1.081 121.280 120.200 -0.003 0.000 8.959 79 E HA -0.175 4.175 4.350 0.000 0.000 0.467 79 E C -0.254 176.342 176.600 -0.005 0.000 1.281 79 E CA 0.990 57.387 56.400 -0.004 0.000 2.226 79 E CB -0.310 29.386 29.700 -0.006 0.000 1.018 79 E HN 0.907 nan 8.360 nan 0.000 0.296 80 K N -1.306 119.091 120.400 -0.005 0.000 2.479 80 K HA 0.378 4.698 4.320 0.000 0.000 0.175 80 K C -0.922 175.675 176.600 -0.006 0.000 1.873 80 K CA 0.471 56.755 56.287 -0.006 0.000 1.147 80 K CB 0.855 33.352 32.500 -0.004 0.000 1.777 80 K HN 0.413 nan 8.250 nan 0.000 0.558 81 A N 1.955 124.772 122.820 -0.005 0.000 2.343 81 A HA 0.516 4.836 4.320 0.000 0.000 0.305 81 A C -0.130 177.451 177.584 -0.005 0.000 1.308 81 A CA -0.269 51.765 52.037 -0.004 0.000 0.949 81 A CB 0.181 19.179 19.000 -0.003 0.000 1.148 81 A HN 0.032 nan 8.150 nan 0.000 0.545 82 V N 0.000 119.910 119.914 -0.007 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 31.817 31.823 -0.010 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556