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 2avy_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 0.000 176.598 176.600 -0.003 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 I N 1.432 122.004 120.570 0.003 0.000 3.039 4 I HA 0.340 4.510 4.170 -0.000 0.000 0.270 4 I C 1.682 177.818 176.117 0.032 0.000 1.150 4 I CA 0.339 61.647 61.300 0.012 0.000 1.448 4 I CB -0.047 37.958 38.000 0.007 0.000 1.197 4 I HN 0.710 nan 8.210 nan 0.000 0.450 5 R N 0.592 121.121 120.500 0.049 0.000 2.243 5 R HA 0.027 4.367 4.340 -0.000 0.000 0.168 5 R C -0.639 175.693 176.300 0.054 0.000 0.848 5 R CA 0.918 57.048 56.100 0.049 0.000 1.662 5 R CB 0.261 30.596 30.300 0.058 0.000 1.566 5 R HN 0.375 nan 8.270 nan 0.000 0.460 6 T N 0.627 115.229 114.554 0.079 0.000 1.972 6 T HA -0.187 4.163 4.350 -0.000 0.000 0.577 6 T C -0.102 174.635 174.700 0.062 0.000 0.896 6 T CA 0.550 62.699 62.100 0.081 0.000 3.068 6 T CB -1.753 67.145 68.868 0.049 0.000 1.801 6 T HN 0.196 nan 8.240 nan 0.000 0.401 7 L N 2.859 124.129 121.223 0.078 0.000 2.360 7 L HA 0.228 4.568 4.340 -0.000 0.000 0.276 7 L C 1.758 178.631 176.870 0.005 0.000 1.121 7 L CA -0.428 54.425 54.840 0.021 0.000 0.845 7 L CB 0.457 42.510 42.059 -0.010 0.000 1.143 7 L HN 0.657 nan 8.230 nan 0.000 0.452 8 Q N 2.426 122.216 119.800 -0.016 0.000 2.307 8 Q HA 0.091 4.431 4.340 -0.000 0.000 0.216 8 Q C 1.044 177.024 176.000 -0.034 0.000 0.931 8 Q CA -0.289 55.502 55.803 -0.019 0.000 0.953 8 Q CB 0.130 28.854 28.738 -0.023 0.000 1.006 8 Q HN 0.857 nan 8.270 nan 0.000 0.472 9 G N 1.493 110.266 108.800 -0.046 0.000 2.707 9 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.231 9 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.231 9 G C -0.160 174.709 174.900 -0.052 0.000 1.246 9 G CA -0.364 44.696 45.100 -0.065 0.000 0.852 9 G HN 0.229 nan 8.290 nan 0.000 0.584 10 R N 0.203 120.669 120.500 -0.058 0.000 2.407 10 R HA 0.393 4.733 4.340 -0.000 0.000 0.303 10 R C -0.329 175.939 176.300 -0.053 0.000 0.981 10 R CA -0.683 55.389 56.100 -0.047 0.000 0.905 10 R CB 1.318 31.593 30.300 -0.041 0.000 1.099 10 R HN 0.262 nan 8.270 nan 0.000 0.459 11 V N 6.634 126.522 119.914 -0.043 0.000 2.359 11 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 11 V C 1.417 177.481 176.094 -0.050 0.000 1.091 11 V CA 0.412 62.683 62.300 -0.047 0.000 1.103 11 V CB 0.462 32.265 31.823 -0.033 0.000 1.176 11 V HN 0.786 nan 8.190 nan 0.000 0.488 12 V N 3.965 123.840 119.914 -0.066 0.000 2.759 12 V HA 0.027 4.147 4.120 -0.000 0.000 0.256 12 V C 0.979 177.040 176.094 -0.056 0.000 1.080 12 V CA 1.996 64.260 62.300 -0.061 0.000 1.101 12 V CB 0.686 32.465 31.823 -0.074 0.000 0.698 12 V HN 0.810 nan 8.190 nan 0.000 0.477 13 S N -0.988 114.674 115.700 -0.064 0.000 2.588 13 S HA 0.550 5.020 4.470 -0.000 0.000 0.269 13 S C -1.961 172.613 174.600 -0.044 0.000 1.157 13 S CA -0.179 57.990 58.200 -0.052 0.000 0.824 13 S CB 1.963 65.127 63.200 -0.060 0.000 1.126 13 S HN 0.488 nan 8.310 nan 0.000 0.464 14 D N 0.907 121.290 120.400 -0.029 0.000 2.296 14 D HA 0.432 5.072 4.640 -0.000 0.000 0.224 14 D C -0.386 175.908 176.300 -0.010 0.000 1.324 14 D CA -0.180 53.809 54.000 -0.018 0.000 0.940 14 D CB 1.063 41.852 40.800 -0.018 0.000 1.492 14 D HN 0.390 nan 8.370 nan 0.000 0.531 15 K N 1.645 122.043 120.400 -0.003 0.000 2.585 15 K HA 0.413 4.733 4.320 -0.000 0.000 0.198 15 K C 0.750 177.356 176.600 0.011 0.000 1.403 15 K CA 0.411 56.699 56.287 0.002 0.000 1.021 15 K CB 0.232 32.734 32.500 0.003 0.000 1.558 15 K HN 0.349 nan 8.250 nan 0.000 0.524 16 M N 1.220 120.832 119.600 0.020 0.000 2.162 16 M HA -0.001 4.479 4.480 -0.000 0.000 0.273 16 M C 0.155 176.472 176.300 0.027 0.000 1.189 16 M CA 0.658 55.978 55.300 0.032 0.000 1.132 16 M CB 0.118 32.751 32.600 0.055 0.000 1.358 16 M HN -0.027 nan 8.290 nan 0.000 0.430 17 E N 0.257 120.477 120.200 0.034 0.000 2.167 17 E HA 0.122 4.472 4.350 -0.000 0.000 0.284 17 E C -0.326 176.293 176.600 0.031 0.000 1.016 17 E CA -0.102 56.313 56.400 0.025 0.000 0.817 17 E CB 0.341 30.058 29.700 0.028 0.000 1.080 17 E HN 0.541 nan 8.360 nan 0.000 0.397 18 K N 0.909 121.303 120.400 -0.010 0.000 3.595 18 K HA -0.211 4.109 4.320 -0.000 0.000 0.284 18 K C -0.019 176.561 176.600 -0.032 0.000 1.150 18 K CA 1.342 57.581 56.287 -0.079 0.000 1.056 18 K CB -1.254 31.187 32.500 -0.099 0.000 1.354 18 K HN 0.426 nan 8.250 nan 0.000 0.448 19 S N 0.427 116.166 115.700 0.065 0.000 2.632 19 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 19 S C 0.218 174.856 174.600 0.063 0.000 1.260 19 S CA -0.387 57.884 58.200 0.118 0.000 1.010 19 S CB 0.924 64.208 63.200 0.140 0.000 0.965 19 S HN 0.334 nan 8.310 nan 0.000 0.534 20 I N -1.849 118.762 120.570 0.069 0.000 2.947 20 I HA 0.553 4.723 4.170 -0.000 0.000 0.301 20 I C -1.516 174.569 176.117 -0.053 0.000 1.453 20 I CA -1.307 59.996 61.300 0.006 0.000 0.984 20 I CB 1.678 39.678 38.000 0.000 0.000 1.333 20 I HN 0.261 nan 8.210 nan 0.000 0.475 21 V N 3.010 122.852 119.914 -0.121 0.000 2.581 21 V HA 0.788 4.908 4.120 -0.000 0.000 0.303 21 V C -0.257 175.741 176.094 -0.160 0.000 1.041 21 V CA -0.765 61.392 62.300 -0.239 0.000 0.907 21 V CB 1.972 33.632 31.823 -0.271 0.000 0.994 21 V HN 0.562 nan 8.190 nan 0.000 0.442 22 V N 2.009 121.815 119.914 -0.180 0.000 2.851 22 V HA 0.812 4.932 4.120 -0.000 0.000 0.307 22 V C 0.232 176.238 176.094 -0.147 0.000 1.129 22 V CA -0.299 61.921 62.300 -0.132 0.000 0.932 22 V CB 2.005 33.766 31.823 -0.104 0.000 1.024 22 V HN 1.155 nan 8.190 nan 0.000 0.426 23 A N 4.120 126.871 122.820 -0.115 0.000 2.274 23 A HA 0.990 5.310 4.320 -0.000 0.000 0.297 23 A C -0.862 176.652 177.584 -0.117 0.000 1.191 23 A CA -0.412 51.559 52.037 -0.110 0.000 0.889 23 A CB 0.761 19.712 19.000 -0.081 0.000 1.294 23 A HN 0.717 nan 8.150 nan 0.000 0.506 24 I N -0.710 119.793 120.570 -0.112 0.000 2.710 24 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 24 I C -0.682 175.361 176.117 -0.124 0.000 1.318 24 I CA -0.202 61.025 61.300 -0.122 0.000 1.045 24 I CB 2.428 40.342 38.000 -0.144 0.000 1.307 24 I HN 0.867 nan 8.210 nan 0.000 0.424 25 E N 6.424 126.532 120.200 -0.153 0.000 2.343 25 E HA 0.674 5.024 4.350 -0.000 0.000 0.269 25 E C -0.341 176.079 176.600 -0.300 0.000 1.047 25 E CA -0.692 55.572 56.400 -0.226 0.000 0.874 25 E CB 1.493 31.028 29.700 -0.275 0.000 1.033 25 E HN 0.516 nan 8.360 nan 0.000 0.409 26 R N 3.100 123.383 120.500 -0.361 0.000 2.725 26 R HA 0.234 4.574 4.340 -0.000 0.000 0.276 26 R C -1.792 174.427 176.300 -0.134 0.000 1.189 26 R CA -0.578 55.349 56.100 -0.289 0.000 1.083 26 R CB 0.488 30.721 30.300 -0.111 0.000 1.262 26 R HN 0.486 nan 8.270 nan 0.000 0.415 27 F N 2.649 122.630 119.950 0.051 0.000 2.403 27 F HA 0.722 5.249 4.527 -0.000 0.000 0.326 27 F C 0.146 176.107 175.800 0.269 0.000 1.081 27 F CA -1.065 57.018 58.000 0.138 0.000 1.041 27 F CB 1.954 40.993 39.000 0.065 0.000 1.234 27 F HN 0.149 nan 8.300 nan 0.000 0.503 28 V N 3.210 123.471 119.914 0.578 0.000 2.739 28 V HA 0.264 4.384 4.120 -0.000 0.000 0.293 28 V C -0.962 175.193 176.094 0.102 0.000 1.199 28 V CA -0.983 61.546 62.300 0.383 0.000 0.931 28 V CB 1.531 33.458 31.823 0.173 0.000 1.052 28 V HN 0.626 nan 8.190 nan 0.000 0.441 29 K N 5.089 125.302 120.400 -0.311 0.000 2.419 29 K HA 0.105 4.425 4.320 -0.000 0.000 0.282 29 K C 0.233 176.743 176.600 -0.150 0.000 1.056 29 K CA 0.031 55.992 56.287 -0.544 0.000 1.035 29 K CB -0.024 31.989 32.500 -0.811 0.000 0.921 29 K HN 0.869 nan 8.250 nan 0.000 0.472 30 H N 6.127 125.130 119.070 -0.112 0.000 3.140 30 H HA -0.066 4.490 4.556 -0.000 0.000 0.316 30 H C -1.320 173.965 175.328 -0.072 0.000 0.986 30 H CA -0.726 55.306 56.048 -0.026 0.000 1.397 30 H CB 0.922 30.735 29.762 0.086 0.000 1.377 30 H HN 0.397 nan 8.280 nan 0.000 0.585 31 P HA -0.172 nan 4.420 nan 0.000 0.218 31 P C 1.418 178.742 177.300 0.039 0.000 1.146 31 P CA 1.968 65.063 63.100 -0.008 0.000 0.813 31 P CB 0.219 31.869 31.700 -0.084 0.000 0.778 32 I N -7.070 113.583 120.570 0.139 0.000 4.338 32 I HA 0.148 4.318 4.170 -0.000 0.000 0.315 32 I C 2.078 178.074 176.117 -0.200 0.000 1.262 32 I CA -0.060 61.161 61.300 -0.131 0.000 1.298 32 I CB -0.544 37.250 38.000 -0.344 0.000 1.257 32 I HN -0.295 nan 8.210 nan 0.000 0.444 33 Y N 2.951 123.170 120.300 -0.135 0.000 2.523 33 Y HA 0.393 4.943 4.550 -0.000 0.000 0.279 33 Y C 1.521 177.359 175.900 -0.103 0.000 1.139 33 Y CA 0.186 58.136 58.100 -0.251 0.000 1.296 33 Y CB 0.096 38.205 38.460 -0.584 0.000 1.045 33 Y HN 0.347 nan 8.280 nan 0.000 0.538 34 G N 2.529 111.387 108.800 0.095 0.000 2.330 34 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.239 34 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.239 34 G C -0.457 174.416 174.900 -0.045 0.000 0.818 34 G CA 0.531 45.624 45.100 -0.013 0.000 1.189 34 G HN 0.355 nan 8.290 nan 0.000 0.337 35 K N 1.943 122.292 120.400 -0.085 0.000 2.575 35 K HA 0.234 4.554 4.320 -0.000 0.000 0.271 35 K C -0.385 176.170 176.600 -0.075 0.000 1.013 35 K CA -0.979 55.261 56.287 -0.079 0.000 0.939 35 K CB 0.522 33.034 32.500 0.021 0.000 1.328 35 K HN 0.155 nan 8.250 nan 0.000 0.450 36 F N 5.473 125.441 119.950 0.030 0.000 2.506 36 F HA 0.129 4.656 4.527 0.001 0.000 0.353 36 F C 0.679 176.494 175.800 0.025 0.000 1.194 36 F CA 0.053 58.078 58.000 0.040 0.000 1.048 36 F CB 0.006 38.997 39.000 -0.014 0.000 1.160 36 F HN 0.227 nan 8.300 nan 0.000 0.598 37 I N 4.407 125.120 120.570 0.239 0.000 2.312 37 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 37 I C 0.478 176.769 176.117 0.289 0.000 1.031 37 I CA -0.692 60.726 61.300 0.198 0.000 1.293 37 I CB 0.869 38.962 38.000 0.156 0.000 1.403 37 I HN 0.459 nan 8.210 nan 0.000 0.484 38 K N 7.364 127.969 120.400 0.341 0.000 2.489 38 K HA 0.197 4.517 4.320 -0.000 0.000 0.278 38 K C -0.502 176.219 176.600 0.202 0.000 1.000 38 K CA 0.138 56.688 56.287 0.439 0.000 1.012 38 K CB 0.583 33.346 32.500 0.439 0.000 0.903 38 K HN 0.591 nan 8.250 nan 0.000 0.485 39 R N 2.148 122.720 120.500 0.121 0.000 2.771 39 R HA 0.317 4.657 4.340 -0.000 0.000 0.274 39 R C -1.016 175.282 176.300 -0.003 0.000 0.987 39 R CA -0.820 55.311 56.100 0.052 0.000 0.908 39 R CB 2.423 32.750 30.300 0.045 0.000 1.213 39 R HN 0.637 nan 8.270 nan 0.000 0.468 40 T N 0.821 115.369 114.554 -0.011 0.000 2.888 40 T HA 0.424 4.774 4.350 -0.000 0.000 0.284 40 T C -0.441 174.228 174.700 -0.051 0.000 1.017 40 T CA -0.383 61.694 62.100 -0.039 0.000 1.022 40 T CB 1.749 70.598 68.868 -0.032 0.000 1.013 40 T HN 0.360 nan 8.240 nan 0.000 0.465 41 T N 2.872 117.378 114.554 -0.080 0.000 2.864 41 T HA 0.320 4.670 4.350 -0.000 0.000 0.310 41 T C 0.002 174.630 174.700 -0.121 0.000 1.040 41 T CA -0.677 61.364 62.100 -0.097 0.000 0.977 41 T CB 0.766 69.558 68.868 -0.127 0.000 0.976 41 T HN 0.362 nan 8.240 nan 0.000 0.459 42 K N 3.673 124.017 120.400 -0.094 0.000 2.083 42 K HA 0.259 4.579 4.320 -0.000 0.000 0.246 42 K C -0.526 176.003 176.600 -0.117 0.000 1.160 42 K CA -0.432 55.787 56.287 -0.113 0.000 1.060 42 K CB -0.028 32.425 32.500 -0.079 0.000 1.417 42 K HN 0.292 nan 8.250 nan 0.000 0.329 43 L N 2.330 123.439 121.223 -0.190 0.000 2.360 43 L HA 0.281 4.621 4.340 -0.000 0.000 0.271 43 L C -0.233 176.542 176.870 -0.158 0.000 1.057 43 L CA -0.349 54.368 54.840 -0.205 0.000 0.803 43 L CB 0.987 42.727 42.059 -0.532 0.000 1.207 43 L HN 0.456 nan 8.230 nan 0.000 0.445 44 H N 0.931 119.914 119.070 -0.146 0.000 2.483 44 H HA 0.695 5.251 4.556 -0.000 0.000 0.338 44 H C -0.158 175.202 175.328 0.054 0.000 1.152 44 H CA -0.615 55.419 56.048 -0.023 0.000 1.264 44 H CB 1.284 31.063 29.762 0.028 0.000 1.510 44 H HN 0.350 nan 8.280 nan 0.000 0.530 45 V N 0.086 120.113 119.914 0.188 0.000 3.344 45 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 45 V C -0.778 175.480 176.094 0.274 0.000 1.286 45 V CA -0.797 61.633 62.300 0.218 0.000 1.028 45 V CB 1.601 33.499 31.823 0.124 0.000 1.223 45 V HN 0.864 nan 8.190 nan 0.000 0.478 46 H N 0.742 119.876 119.070 0.106 0.000 3.123 46 H HA 0.576 5.132 4.556 0.000 0.000 0.346 46 H C -2.303 173.058 175.328 0.055 0.000 1.138 46 H CA -0.408 55.687 56.048 0.078 0.000 1.273 46 H CB 1.633 31.443 29.762 0.080 0.000 1.926 46 H HN 0.937 nan 8.280 nan 0.000 0.524 47 D N 3.722 123.793 120.400 -0.548 0.000 2.414 47 D HA 0.023 4.663 4.640 -0.000 0.000 0.187 47 D C -0.288 175.810 176.300 -0.337 0.000 1.255 47 D CA -0.482 53.303 54.000 -0.358 0.000 0.825 47 D CB 0.428 41.151 40.800 -0.130 0.000 1.912 47 D HN 0.705 nan 8.370 nan 0.000 0.530 48 E N 1.347 121.370 120.200 -0.294 0.000 2.110 48 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 48 E C 0.942 177.489 176.600 -0.088 0.000 0.988 48 E CA 1.261 57.568 56.400 -0.156 0.000 0.804 48 E CB -0.036 29.616 29.700 -0.081 0.000 0.745 48 E HN 0.405 nan 8.360 nan 0.000 0.458 49 N N 0.880 119.536 118.700 -0.074 0.000 2.364 49 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 49 N C -0.048 175.437 175.510 -0.041 0.000 1.022 49 N CA 0.774 53.797 53.050 -0.045 0.000 0.883 49 N CB -0.103 38.363 38.487 -0.035 0.000 0.965 49 N HN 0.101 nan 8.380 nan 0.000 0.438 50 N N -0.230 118.437 118.700 -0.054 0.000 2.753 50 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 50 N C -0.315 175.178 175.510 -0.028 0.000 1.097 50 N CA 1.194 54.219 53.050 -0.040 0.000 0.786 50 N CB -1.659 36.810 38.487 -0.030 0.000 1.137 50 N HN 0.725 nan 8.380 nan 0.000 0.566 51 E N -0.985 119.199 120.200 -0.028 0.000 2.505 51 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 51 E C -0.073 176.517 176.600 -0.017 0.000 1.111 51 E CA 0.301 56.690 56.400 -0.019 0.000 0.887 51 E CB -0.615 29.074 29.700 -0.017 0.000 0.913 51 E HN 0.514 nan 8.360 nan 0.000 0.517 52 C N 1.155 120.443 119.300 -0.019 0.000 2.442 52 C HA 0.669 5.129 4.460 -0.000 0.000 0.362 52 C C 0.923 175.904 174.990 -0.015 0.000 1.242 52 C CA -0.917 58.092 59.018 -0.015 0.000 1.741 52 C CB -0.384 27.346 27.740 -0.017 0.000 2.378 52 C HN 0.361 nan 8.230 nan 0.000 0.549 53 G N 3.950 112.743 108.800 -0.013 0.000 2.335 53 G HA2 0.501 4.461 3.960 -0.000 0.000 0.314 53 G HA3 0.501 4.461 3.960 -0.000 0.000 0.314 53 G C -0.303 174.589 174.900 -0.014 0.000 1.129 53 G CA -0.610 44.482 45.100 -0.012 0.000 0.912 53 G HN 1.022 nan 8.290 nan 0.000 0.443 54 I N 1.851 122.412 120.570 -0.015 0.000 2.752 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 54 I C 1.287 177.395 176.117 -0.016 0.000 1.188 54 I CA 1.588 62.877 61.300 -0.018 0.000 1.427 54 I CB 0.764 38.753 38.000 -0.019 0.000 1.365 54 I HN 0.952 nan 8.210 nan 0.000 0.585 55 G N 4.399 113.188 108.800 -0.017 0.000 2.141 55 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 55 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 55 G C -0.181 174.711 174.900 -0.013 0.000 0.982 55 G CA 0.235 45.326 45.100 -0.015 0.000 0.662 55 G HN 0.694 nan 8.290 nan 0.000 0.527 56 D N -1.103 119.288 120.400 -0.014 0.000 2.424 56 D HA 0.702 5.342 4.640 -0.000 0.000 0.239 56 D C 0.389 176.681 176.300 -0.014 0.000 1.246 56 D CA -0.209 53.783 54.000 -0.012 0.000 1.129 56 D CB 0.572 41.366 40.800 -0.010 0.000 1.199 56 D HN 0.370 nan 8.370 nan 0.000 0.584 57 V N 1.302 121.209 119.914 -0.011 0.000 2.614 57 V HA 0.232 4.352 4.120 -0.000 0.000 0.281 57 V C -0.272 175.819 176.094 -0.006 0.000 1.031 57 V CA -0.732 61.561 62.300 -0.012 0.000 0.899 57 V CB 1.545 33.361 31.823 -0.011 0.000 1.037 57 V HN 0.400 nan 8.190 nan 0.000 0.456 58 V N 1.136 121.046 119.914 -0.006 0.000 3.134 58 V HA 0.751 4.871 4.120 -0.000 0.000 0.313 58 V C -0.169 175.936 176.094 0.018 0.000 1.069 58 V CA -0.533 61.771 62.300 0.007 0.000 1.048 58 V CB 1.984 33.812 31.823 0.009 0.000 1.119 58 V HN 0.693 nan 8.190 nan 0.000 0.461 59 E N 2.732 122.954 120.200 0.037 0.000 2.186 59 E HA 0.468 4.818 4.350 -0.000 0.000 0.255 59 E C -0.817 175.842 176.600 0.099 0.000 0.881 59 E CA -0.388 56.046 56.400 0.056 0.000 0.752 59 E CB 1.720 31.447 29.700 0.044 0.000 1.176 59 E HN 0.697 nan 8.360 nan 0.000 0.421 60 I N 0.518 121.179 120.570 0.151 0.000 2.793 60 I HA 0.614 4.784 4.170 -0.000 0.000 0.313 60 I C 0.258 176.581 176.117 0.344 0.000 0.998 60 I CA -1.129 60.346 61.300 0.291 0.000 1.140 60 I CB 1.156 39.379 38.000 0.372 0.000 1.327 60 I HN 0.401 nan 8.210 nan 0.000 0.491 61 R N 0.907 121.613 120.500 0.344 0.000 2.594 61 R HA 0.511 4.851 4.340 -0.000 0.000 0.265 61 R C -1.391 174.557 176.300 -0.587 0.000 1.070 61 R CA -0.814 55.279 56.100 -0.010 0.000 0.909 61 R CB 1.290 31.571 30.300 -0.031 0.000 1.243 61 R HN 0.529 nan 8.270 nan 0.000 0.455 62 E N 1.527 121.135 120.200 -0.987 0.000 2.414 62 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 62 E C 0.065 176.282 176.600 -0.637 0.000 1.000 62 E CA 0.533 56.190 56.400 -1.238 0.000 0.914 62 E CB 0.606 29.860 29.700 -0.743 0.000 0.948 62 E HN 0.730 nan 8.360 nan 0.000 0.444 63 C N 1.621 120.575 119.300 -0.576 0.000 3.336 63 C HA 0.612 5.072 4.460 -0.000 0.000 0.339 63 C C -0.394 174.461 174.990 -0.224 0.000 1.468 63 C CA -1.252 57.587 59.018 -0.298 0.000 1.287 63 C CB 1.094 28.711 27.740 -0.206 0.000 1.682 63 C HN 0.935 nan 8.230 nan 0.000 0.451 64 R N 1.933 122.346 120.500 -0.145 0.000 2.623 64 R HA 0.347 4.687 4.340 -0.000 0.000 0.271 64 R C -2.035 174.205 176.300 -0.100 0.000 1.043 64 R CA -0.358 55.677 56.100 -0.107 0.000 1.083 64 R CB 0.524 30.775 30.300 -0.082 0.000 0.974 64 R HN 0.699 nan 8.270 nan 0.000 0.436 65 P HA -0.069 nan 4.420 nan 0.000 0.263 65 P C -0.214 177.043 177.300 -0.073 0.000 1.195 65 P CA 0.492 63.557 63.100 -0.058 0.000 0.762 65 P CB 0.642 32.318 31.700 -0.040 0.000 0.799 66 L N 1.762 122.932 121.223 -0.088 0.000 2.379 66 L HA 0.114 4.454 4.340 -0.000 0.000 0.190 66 L C 1.221 178.037 176.870 -0.091 0.000 1.111 66 L CA 0.622 55.381 54.840 -0.134 0.000 0.820 66 L CB -0.645 41.250 42.059 -0.273 0.000 1.046 66 L HN 0.298 nan 8.230 nan 0.000 0.485 67 S N -0.646 115.014 115.700 -0.066 0.000 2.689 67 S HA 0.286 4.756 4.470 -0.000 0.000 0.306 67 S C -0.485 174.092 174.600 -0.039 0.000 1.104 67 S CA -0.777 57.400 58.200 -0.038 0.000 0.973 67 S CB 2.019 65.212 63.200 -0.012 0.000 1.121 67 S HN 0.073 nan 8.310 nan 0.000 0.523 68 K N 1.051 121.429 120.400 -0.037 0.000 2.395 68 K HA 0.119 4.439 4.320 -0.000 0.000 0.283 68 K C -0.159 176.392 176.600 -0.081 0.000 1.068 68 K CA 0.973 57.233 56.287 -0.045 0.000 1.039 68 K CB -0.787 31.693 32.500 -0.034 0.000 0.924 68 K HN 0.806 nan 8.250 nan 0.000 0.468 69 T N 0.739 115.246 114.554 -0.078 0.000 8.104 69 T HA -0.226 4.124 4.350 -0.000 0.000 0.307 69 T C 0.062 174.683 174.700 -0.132 0.000 2.074 69 T CA 1.514 63.540 62.100 -0.124 0.000 3.441 69 T CB -0.946 67.789 68.868 -0.222 0.000 1.575 69 T HN 0.753 nan 8.240 nan 0.000 0.821 70 K N 1.819 122.153 120.400 -0.109 0.000 2.258 70 K HA 0.542 4.862 4.320 -0.000 0.000 0.284 70 K C -0.305 176.343 176.600 0.081 0.000 1.051 70 K CA -0.013 56.277 56.287 0.005 0.000 0.923 70 K CB 0.695 33.213 32.500 0.030 0.000 1.046 70 K HN 0.157 nan 8.250 nan 0.000 0.474 71 S N 3.786 119.625 115.700 0.231 0.000 3.078 71 S HA 0.167 4.637 4.470 -0.000 0.000 0.248 71 S C -1.686 172.967 174.600 0.088 0.000 0.857 71 S CA -0.721 57.553 58.200 0.124 0.000 1.139 71 S CB -0.012 63.221 63.200 0.054 0.000 1.186 71 S HN 0.594 nan 8.310 nan 0.000 0.567 72 W N 1.939 123.256 121.300 0.028 0.000 2.819 72 W HA 0.626 5.286 4.660 -0.001 0.000 0.337 72 W C -0.020 176.548 176.519 0.081 0.000 1.077 72 W CA -0.604 56.769 57.345 0.046 0.000 1.226 72 W CB 1.215 30.707 29.460 0.053 0.000 1.419 72 W HN 0.052 nan 8.180 nan 0.000 0.502 73 T N 1.392 116.096 114.554 0.251 0.000 2.841 73 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 73 T C -1.081 173.724 174.700 0.175 0.000 1.000 73 T CA -0.890 61.342 62.100 0.221 0.000 0.977 73 T CB 1.340 70.312 68.868 0.173 0.000 0.979 73 T HN 0.521 nan 8.240 nan 0.000 0.446 74 L N 6.119 127.425 121.223 0.140 0.000 2.313 74 L HA 0.358 4.698 4.340 -0.000 0.000 0.282 74 L C 1.119 178.028 176.870 0.065 0.000 1.092 74 L CA -0.063 54.834 54.840 0.095 0.000 0.831 74 L CB 0.805 42.901 42.059 0.062 0.000 1.159 74 L HN 0.863 nan 8.230 nan 0.000 0.442 75 V N 3.808 123.757 119.914 0.058 0.000 2.326 75 V HA 0.215 4.335 4.120 -0.000 0.000 0.238 75 V C 0.767 176.877 176.094 0.026 0.000 1.038 75 V CA 0.563 62.886 62.300 0.039 0.000 1.032 75 V CB -0.623 31.222 31.823 0.035 0.000 0.675 75 V HN 0.947 nan 8.190 nan 0.000 0.467 76 R N -0.122 120.393 120.500 0.025 0.000 2.808 76 R HA 0.786 5.126 4.340 -0.000 0.000 0.272 76 R C -1.589 174.720 176.300 0.015 0.000 0.995 76 R CA -0.549 55.560 56.100 0.016 0.000 0.917 76 R CB 1.901 32.209 30.300 0.013 0.000 1.217 76 R HN 0.070 nan 8.270 nan 0.000 0.471 77 V N 2.699 122.619 119.914 0.009 0.000 2.628 77 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 77 V C 0.655 176.751 176.094 0.003 0.000 1.045 77 V CA -0.446 61.857 62.300 0.005 0.000 0.905 77 V CB 1.525 33.349 31.823 0.002 0.000 0.997 77 V HN 0.794 nan 8.190 nan 0.000 0.436 78 V N 0.975 120.890 119.914 0.001 0.000 2.988 78 V HA 0.283 4.403 4.120 -0.000 0.000 0.223 78 V C 0.897 176.990 176.094 -0.002 0.000 1.144 78 V CA 0.188 62.488 62.300 -0.000 0.000 1.242 78 V CB -0.479 31.344 31.823 -0.000 0.000 1.073 78 V HN 0.763 nan 8.190 nan 0.000 0.508 79 E N 1.899 122.097 120.200 -0.004 0.000 2.438 79 E HA 0.245 4.595 4.350 -0.000 0.000 0.261 79 E C -0.477 176.120 176.600 -0.005 0.000 1.103 79 E CA 0.106 56.503 56.400 -0.005 0.000 0.959 79 E CB 0.385 30.081 29.700 -0.007 0.000 0.958 79 E HN 0.697 nan 8.360 nan 0.000 0.447 80 K N 1.757 122.153 120.400 -0.005 0.000 2.495 80 K HA 0.842 5.162 4.320 -0.000 0.000 0.268 80 K C -0.025 176.572 176.600 -0.006 0.000 1.008 80 K CA -0.481 55.803 56.287 -0.005 0.000 0.882 80 K CB 0.701 33.199 32.500 -0.004 0.000 1.443 80 K HN 0.587 nan 8.250 nan 0.000 0.447 81 A N -0.653 122.164 122.820 -0.006 0.000 5.395 81 A HA -0.082 4.238 4.320 -0.000 0.000 0.332 81 A C 0.404 177.984 177.584 -0.007 0.000 1.754 81 A CA 1.758 53.791 52.037 -0.006 0.000 0.716 81 A CB -1.795 17.202 19.000 -0.005 0.000 1.411 81 A HN 1.493 nan 8.150 nan 0.000 0.398 82 V N 0.000 119.910 119.914 -0.006 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 82 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556