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 2gy9_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR GHAADKK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.796 121.310 120.500 0.023 0.000 3.064 2 R HA 0.672 5.012 4.340 -0.000 0.000 0.280 2 R C 0.185 176.502 176.300 0.028 0.000 1.182 2 R CA -0.053 56.064 56.100 0.028 0.000 1.155 2 R CB -0.286 30.033 30.300 0.033 0.000 1.112 2 R HN 0.735 nan 8.270 nan 0.000 0.564 3 S N -1.304 114.417 115.700 0.034 0.000 2.543 3 S HA 0.500 4.970 4.470 -0.000 0.000 0.271 3 S C -0.317 174.314 174.600 0.052 0.000 1.148 3 S CA -0.825 57.397 58.200 0.038 0.000 0.914 3 S CB 1.848 65.068 63.200 0.033 0.000 1.096 3 S HN 0.471 nan 8.310 nan 0.000 0.471 4 L N 1.877 123.133 121.223 0.055 0.000 2.406 4 L HA 0.499 4.839 4.340 -0.000 0.000 0.228 4 L C 0.747 177.657 176.870 0.068 0.000 1.081 4 L CA 1.499 56.384 54.840 0.074 0.000 1.089 4 L CB -1.127 40.980 42.059 0.079 0.000 2.191 4 L HN 1.021 nan 8.230 nan 0.000 0.520 5 K N -0.493 119.939 120.400 0.052 0.000 10.798 5 K HA -0.221 4.099 4.320 -0.000 0.000 0.503 5 K C 0.254 176.881 176.600 0.045 0.000 0.503 5 K CA 1.729 58.043 56.287 0.044 0.000 1.825 5 K CB -1.082 31.444 32.500 0.044 0.000 0.782 5 K HN 0.084 nan 8.250 nan 0.000 1.210 6 K N -1.277 119.153 120.400 0.050 0.000 2.575 6 K HA 0.189 4.509 4.320 -0.000 0.000 0.160 6 K C -0.453 176.174 176.600 0.044 0.000 1.410 6 K CA 0.786 57.100 56.287 0.044 0.000 1.112 6 K CB 1.596 34.113 32.500 0.030 0.000 1.247 6 K HN 0.471 nan 8.250 nan 0.000 0.510 7 G N 2.430 111.268 108.800 0.063 0.000 4.975 7 G HA2 0.347 4.307 3.960 -0.000 0.000 0.312 7 G HA3 0.347 4.307 3.960 -0.000 0.000 0.312 7 G C -2.506 172.459 174.900 0.109 0.000 1.425 7 G CA -0.831 44.309 45.100 0.066 0.000 1.076 7 G HN -0.128 nan 8.290 nan 0.000 0.586 8 P HA 0.038 nan 4.420 nan 0.000 0.263 8 P C -0.730 176.683 177.300 0.189 0.000 1.175 8 P CA 0.061 63.289 63.100 0.215 0.000 0.761 8 P CB 0.612 32.481 31.700 0.283 0.000 0.794 9 F N 4.512 124.545 119.950 0.139 0.000 2.404 9 F HA 0.490 5.017 4.527 -0.000 0.000 0.354 9 F C -0.465 175.416 175.800 0.135 0.000 1.122 9 F CA -0.614 57.449 58.000 0.104 0.000 1.080 9 F CB 0.436 39.496 39.000 0.101 0.000 1.131 9 F HN 0.066 nan 8.300 nan 0.000 0.471 10 I N 5.104 125.534 120.570 -0.234 0.000 2.517 10 I HA 0.178 4.348 4.170 -0.000 0.000 0.280 10 I C -0.992 174.979 176.117 -0.243 0.000 1.061 10 I CA -0.733 60.527 61.300 -0.066 0.000 1.091 10 I CB 1.224 39.142 38.000 -0.136 0.000 1.205 10 I HN 0.436 nan 8.210 nan 0.000 0.459 11 D N 5.144 125.546 120.400 0.004 0.000 2.586 11 D HA 0.034 4.674 4.640 -0.000 0.000 0.234 11 D C 1.464 177.781 176.300 0.028 0.000 1.132 11 D CA 0.136 54.201 54.000 0.108 0.000 0.860 11 D CB 0.721 41.774 40.800 0.422 0.000 1.159 11 D HN 0.512 nan 8.370 nan 0.000 0.490 12 L N 1.938 123.178 121.223 0.029 0.000 2.353 12 L HA -0.117 4.223 4.340 -0.000 0.000 0.220 12 L C 1.769 178.686 176.870 0.078 0.000 1.133 12 L CA 1.341 56.188 54.840 0.011 0.000 0.798 12 L CB -1.099 40.955 42.059 -0.008 0.000 0.922 12 L HN 0.602 nan 8.230 nan 0.000 0.445 13 H N 0.398 119.478 119.070 0.015 0.000 2.555 13 H HA 0.353 4.909 4.556 -0.000 0.000 0.283 13 H C 0.633 175.998 175.328 0.061 0.000 1.037 13 H CA 0.498 56.566 56.048 0.034 0.000 1.169 13 H CB 0.158 29.945 29.762 0.043 0.000 1.375 13 H HN 0.556 nan 8.280 nan 0.000 0.582 14 L N -3.313 117.765 121.223 -0.243 0.000 3.759 14 L HA 0.288 4.628 4.340 -0.000 0.000 0.355 14 L C 0.490 177.303 176.870 -0.096 0.000 1.271 14 L CA -0.216 54.495 54.840 -0.214 0.000 1.142 14 L CB -0.115 41.757 42.059 -0.311 0.000 1.474 14 L HN 0.104 nan 8.230 nan 0.000 0.624 15 L N -0.924 120.256 121.223 -0.071 0.000 2.766 15 L HA 0.436 4.775 4.340 -0.000 0.000 0.241 15 L C 1.896 178.734 176.870 -0.052 0.000 1.080 15 L CA 1.178 55.982 54.840 -0.060 0.000 0.909 15 L CB 0.135 42.144 42.059 -0.083 0.000 1.277 15 L HN 0.119 nan 8.230 nan 0.000 0.510 16 K N -0.004 120.371 120.400 -0.041 0.000 2.067 16 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 16 K C 1.856 178.440 176.600 -0.026 0.000 1.048 16 K CA 1.251 57.519 56.287 -0.032 0.000 0.954 16 K CB -0.023 32.464 32.500 -0.021 0.000 0.737 16 K HN 0.172 nan 8.250 nan 0.000 0.444 17 K N 1.556 121.944 120.400 -0.020 0.000 2.103 17 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 17 K C 2.017 178.602 176.600 -0.026 0.000 1.052 17 K CA 0.775 57.052 56.287 -0.017 0.000 0.945 17 K CB -0.030 32.466 32.500 -0.007 0.000 0.722 17 K HN -0.028 nan 8.250 nan 0.000 0.443 18 V N 1.736 121.629 119.914 -0.034 0.000 2.688 18 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 18 V C 1.634 177.706 176.094 -0.036 0.000 1.084 18 V CA 1.849 64.125 62.300 -0.040 0.000 1.103 18 V CB -0.262 31.535 31.823 -0.043 0.000 0.688 18 V HN 0.369 nan 8.190 nan 0.000 0.480 19 E N -0.198 119.982 120.200 -0.033 0.000 2.230 19 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 19 E C 2.140 178.724 176.600 -0.026 0.000 0.987 19 E CA 0.588 56.969 56.400 -0.031 0.000 0.841 19 E CB -0.064 29.615 29.700 -0.034 0.000 0.783 19 E HN 0.650 nan 8.360 nan 0.000 0.481 20 K N 1.159 121.544 120.400 -0.024 0.000 1.985 20 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 20 K C 2.176 178.764 176.600 -0.020 0.000 1.047 20 K CA 1.358 57.633 56.287 -0.020 0.000 0.932 20 K CB -0.250 32.241 32.500 -0.016 0.000 0.716 20 K HN 0.020 nan 8.250 nan 0.000 0.439 21 A N 1.158 123.964 122.820 -0.024 0.000 2.139 21 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 21 A C 2.057 179.626 177.584 -0.025 0.000 1.159 21 A CA 1.347 53.368 52.037 -0.025 0.000 0.662 21 A CB -0.641 18.339 19.000 -0.033 0.000 0.796 21 A HN 0.122 nan 8.150 nan 0.000 0.463 22 V N 0.056 119.955 119.914 -0.025 0.000 3.510 22 V HA -0.145 3.975 4.120 -0.000 0.000 0.270 22 V C 1.877 177.960 176.094 -0.018 0.000 1.201 22 V CA 1.286 63.573 62.300 -0.023 0.000 1.166 22 V CB -1.014 30.795 31.823 -0.023 0.000 0.825 22 V HN 0.623 nan 8.190 nan 0.000 0.484 23 E N 0.756 120.946 120.200 -0.017 0.000 2.085 23 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 23 E C 0.693 177.286 176.600 -0.011 0.000 0.994 23 E CA 1.468 57.860 56.400 -0.013 0.000 0.801 23 E CB 0.011 29.704 29.700 -0.012 0.000 0.743 23 E HN 0.544 nan 8.360 nan 0.000 0.453 24 S N -0.525 115.168 115.700 -0.012 0.000 2.605 24 S HA 0.447 4.917 4.470 -0.000 0.000 0.142 24 S C -0.059 174.534 174.600 -0.011 0.000 1.452 24 S CA -0.124 58.070 58.200 -0.010 0.000 1.240 24 S CB 1.229 64.424 63.200 -0.007 0.000 1.538 24 S HN 0.536 nan 8.310 nan 0.000 0.394 25 G N 2.425 111.217 108.800 -0.013 0.000 2.578 25 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.232 25 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.232 25 G C -1.498 173.388 174.900 -0.023 0.000 1.176 25 G CA -0.171 44.920 45.100 -0.015 0.000 0.968 25 G HN 0.475 nan 8.290 nan 0.000 0.583 26 D N 0.311 120.695 120.400 -0.027 0.000 2.585 26 D HA 0.664 5.304 4.640 -0.000 0.000 0.254 26 D C -0.109 176.171 176.300 -0.033 0.000 1.067 26 D CA -0.424 53.552 54.000 -0.040 0.000 1.090 26 D CB 1.991 42.756 40.800 -0.059 0.000 1.408 26 D HN 0.601 nan 8.370 nan 0.000 0.554 27 K N 0.254 120.629 120.400 -0.042 0.000 2.395 27 K HA 0.343 4.663 4.320 -0.000 0.000 0.247 27 K C -0.326 176.251 176.600 -0.038 0.000 0.973 27 K CA -0.649 55.619 56.287 -0.033 0.000 0.828 27 K CB 2.104 34.586 32.500 -0.030 0.000 1.272 27 K HN 0.135 nan 8.250 nan 0.000 0.439 28 K N 1.983 122.368 120.400 -0.026 0.000 2.339 28 K HA 0.045 4.365 4.320 -0.000 0.000 0.260 28 K C -2.134 174.444 176.600 -0.037 0.000 0.989 28 K CA -0.904 55.369 56.287 -0.023 0.000 0.888 28 K CB -0.165 32.327 32.500 -0.012 0.000 0.983 28 K HN 0.542 nan 8.250 nan 0.000 0.515 29 P HA -0.141 nan 4.420 nan 0.000 0.264 29 P C -0.803 176.460 177.300 -0.061 0.000 1.173 29 P CA 0.262 63.332 63.100 -0.049 0.000 0.761 29 P CB 0.455 32.136 31.700 -0.031 0.000 0.794 30 L N 3.835 125.009 121.223 -0.083 0.000 2.260 30 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 30 L C -0.067 176.705 176.870 -0.163 0.000 1.015 30 L CA -0.944 53.839 54.840 -0.095 0.000 0.826 30 L CB 1.735 43.748 42.059 -0.077 0.000 1.373 30 L HN 0.319 nan 8.230 nan 0.000 0.450 31 R N 0.621 120.991 120.500 -0.216 0.000 2.515 31 R HA 0.488 4.828 4.340 -0.000 0.000 0.291 31 R C -1.362 174.706 176.300 -0.388 0.000 1.046 31 R CA -0.619 55.189 56.100 -0.486 0.000 0.914 31 R CB 1.791 31.580 30.300 -0.853 0.000 1.191 31 R HN 0.677 nan 8.270 nan 0.000 0.435 32 T N 0.573 114.933 114.554 -0.323 0.000 2.887 32 T HA 0.353 4.703 4.350 -0.000 0.000 0.288 32 T C 0.270 174.994 174.700 0.041 0.000 1.021 32 T CA -0.562 61.541 62.100 0.004 0.000 1.000 32 T CB 0.890 69.757 68.868 -0.002 0.000 1.034 32 T HN 0.616 nan 8.240 nan 0.000 0.467 33 W N 1.709 123.139 121.300 0.217 0.000 2.574 33 W HA 0.168 4.827 4.660 -0.000 0.000 0.282 33 W C 1.395 178.077 176.519 0.271 0.000 1.197 33 W CA -0.301 57.218 57.345 0.289 0.000 1.376 33 W CB -0.161 29.453 29.460 0.256 0.000 1.091 33 W HN 0.526 nan 8.180 nan 0.000 0.569 34 S N 2.174 118.206 115.700 0.554 0.000 2.423 34 S HA 0.088 4.558 4.470 -0.000 0.000 0.302 34 S C 1.190 175.950 174.600 0.266 0.000 1.143 34 S CA -0.421 58.015 58.200 0.392 0.000 1.080 34 S CB 0.135 63.641 63.200 0.510 0.000 1.081 34 S HN 0.291 nan 8.310 nan 0.000 0.522 35 R N 4.192 124.813 120.500 0.203 0.000 2.307 35 R HA 0.169 4.509 4.340 -0.000 0.000 0.199 35 R C 1.557 177.942 176.300 0.141 0.000 1.000 35 R CA -0.062 56.133 56.100 0.157 0.000 1.023 35 R CB -0.088 30.290 30.300 0.130 0.000 0.908 35 R HN 0.361 nan 8.270 nan 0.000 0.473 36 R N 1.765 122.338 120.500 0.121 0.000 2.127 36 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 36 R C 0.983 177.373 176.300 0.149 0.000 1.134 36 R CA 1.284 57.409 56.100 0.042 0.000 0.975 36 R CB -0.719 29.496 30.300 -0.142 0.000 0.865 36 R HN 0.452 nan 8.270 nan 0.000 0.447 37 S N 0.711 116.586 115.700 0.292 0.000 2.559 37 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 37 S C 0.181 174.959 174.600 0.298 0.000 1.336 37 S CA -0.208 58.233 58.200 0.401 0.000 1.037 37 S CB 0.837 64.219 63.200 0.302 0.000 0.853 37 S HN 0.100 nan 8.310 nan 0.000 0.523 38 T N 2.392 117.169 114.554 0.372 0.000 2.929 38 T HA 0.477 4.827 4.350 -0.000 0.000 0.284 38 T C 0.321 175.121 174.700 0.166 0.000 1.014 38 T CA -0.625 61.619 62.100 0.239 0.000 1.051 38 T CB 0.551 69.562 68.868 0.239 0.000 1.028 38 T HN 0.588 nan 8.240 nan 0.000 0.485 39 I N 2.527 123.024 120.570 -0.122 0.000 2.474 39 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 39 I C -0.657 175.164 176.117 -0.493 0.000 1.048 39 I CA -0.002 61.213 61.300 -0.143 0.000 1.383 39 I CB 0.399 38.316 38.000 -0.138 0.000 1.412 39 I HN 0.482 nan 8.210 nan 0.000 0.531 40 F N 5.194 125.129 119.950 -0.024 0.000 2.664 40 F HA 0.395 4.922 4.527 -0.000 0.000 0.317 40 F C -1.708 174.071 175.800 -0.036 0.000 1.108 40 F CA -1.583 56.402 58.000 -0.026 0.000 0.957 40 F CB 0.581 39.569 39.000 -0.021 0.000 1.365 40 F HN 0.236 nan 8.300 nan 0.000 0.475 41 P HA -0.298 nan 4.420 nan 0.000 0.209 41 P C 1.371 178.695 177.300 0.041 0.000 1.080 41 P CA 2.603 65.748 63.100 0.074 0.000 0.971 41 P CB -0.157 31.589 31.700 0.077 0.000 0.768 42 N N -0.142 118.583 118.700 0.041 0.000 2.139 42 N HA -0.251 4.489 4.740 -0.000 0.000 0.199 42 N C 1.417 176.917 175.510 -0.017 0.000 1.003 42 N CA 2.255 55.308 53.050 0.006 0.000 0.892 42 N CB -1.385 37.102 38.487 0.000 0.000 1.039 42 N HN 0.276 nan 8.380 nan 0.000 0.461 43 M N 0.401 119.998 119.600 -0.005 0.000 2.632 43 M HA 0.129 4.609 4.480 -0.000 0.000 0.256 43 M C 1.084 177.320 176.300 -0.106 0.000 1.080 43 M CA 0.209 55.478 55.300 -0.051 0.000 1.084 43 M CB -0.051 32.533 32.600 -0.026 0.000 1.439 43 M HN 0.211 nan 8.290 nan 0.000 0.509 44 I N 0.377 120.898 120.570 -0.081 0.000 2.692 44 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 44 I C 1.299 177.322 176.117 -0.157 0.000 1.159 44 I CA 0.917 62.155 61.300 -0.103 0.000 1.423 44 I CB 0.652 38.628 38.000 -0.040 0.000 1.380 44 I HN 0.558 nan 8.210 nan 0.000 0.580 45 G N 5.713 114.358 108.800 -0.258 0.000 2.304 45 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 45 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 45 G C -0.050 174.508 174.900 -0.569 0.000 1.014 45 G CA 0.216 45.112 45.100 -0.339 0.000 0.619 45 G HN 0.486 nan 8.290 nan 0.000 0.525 46 L N 1.078 122.031 121.223 -0.449 0.000 2.454 46 L HA 0.660 5.000 4.340 -0.000 0.000 0.256 46 L C 0.737 177.318 176.870 -0.482 0.000 1.136 46 L CA 0.251 54.867 54.840 -0.374 0.000 0.804 46 L CB 1.284 43.215 42.059 -0.214 0.000 1.181 46 L HN 0.062 nan 8.230 nan 0.000 0.469 47 T N 2.669 117.046 114.554 -0.295 0.000 2.893 47 T HA 0.518 4.868 4.350 -0.000 0.000 0.324 47 T C -0.290 174.334 174.700 -0.127 0.000 1.082 47 T CA -0.295 61.684 62.100 -0.201 0.000 0.983 47 T CB 0.107 68.926 68.868 -0.082 0.000 1.005 47 T HN 0.116 nan 8.240 nan 0.000 0.475 48 I N 2.755 123.249 120.570 -0.125 0.000 2.385 48 I HA 0.568 4.738 4.170 -0.000 0.000 0.294 48 I C 0.587 176.660 176.117 -0.072 0.000 0.988 48 I CA -1.219 60.021 61.300 -0.101 0.000 1.265 48 I CB 1.071 39.012 38.000 -0.098 0.000 1.388 48 I HN 0.561 nan 8.210 nan 0.000 0.480 49 A N 7.005 129.768 122.820 -0.094 0.000 2.249 49 A HA 0.616 4.936 4.320 -0.000 0.000 0.314 49 A C -0.243 177.317 177.584 -0.040 0.000 1.290 49 A CA -0.459 51.541 52.037 -0.062 0.000 0.893 49 A CB 0.469 19.409 19.000 -0.100 0.000 1.165 49 A HN 0.457 nan 8.150 nan 0.000 0.530 50 V N 2.940 122.889 119.914 0.058 0.000 2.644 50 V HA 0.189 4.309 4.120 -0.000 0.000 0.295 50 V C 0.537 176.756 176.094 0.209 0.000 1.053 50 V CA -0.518 61.850 62.300 0.113 0.000 0.987 50 V CB 1.364 33.248 31.823 0.102 0.000 1.006 50 V HN 0.915 nan 8.190 nan 0.000 0.472 51 H N 3.450 122.551 119.070 0.051 0.000 2.652 51 H HA 0.268 4.824 4.556 -0.000 0.000 0.298 51 H C 0.760 176.038 175.328 -0.084 0.000 1.076 51 H CA -0.199 55.756 56.048 -0.155 0.000 1.360 51 H CB 0.663 30.244 29.762 -0.302 0.000 1.421 51 H HN 0.746 nan 8.280 nan 0.000 0.464 52 N N 2.744 121.314 118.700 -0.216 0.000 2.494 52 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 52 N C 1.145 176.440 175.510 -0.359 0.000 1.076 52 N CA 0.497 53.426 53.050 -0.202 0.000 0.908 52 N CB 0.583 39.000 38.487 -0.117 0.000 0.967 52 N HN 0.884 nan 8.380 nan 0.000 0.449 53 G N 0.697 108.986 108.800 -0.851 0.000 2.284 53 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.201 53 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.201 53 G C 1.060 175.622 174.900 -0.562 0.000 0.998 53 G CA -0.259 44.392 45.100 -0.748 0.000 0.651 53 G HN 0.231 nan 8.290 nan 0.000 0.489 54 R N -1.015 119.243 120.500 -0.403 0.000 2.215 54 R HA 0.385 4.725 4.340 -0.000 0.000 0.190 54 R C 0.629 176.943 176.300 0.022 0.000 0.968 54 R CA 0.526 56.566 56.100 -0.101 0.000 1.122 54 R CB 0.241 30.499 30.300 -0.070 0.000 1.151 54 R HN 0.329 nan 8.270 nan 0.000 0.582 55 Q N -0.397 119.386 119.800 -0.029 0.000 2.693 55 Q HA 0.316 4.656 4.340 -0.000 0.000 0.306 55 Q C -1.252 174.713 176.000 -0.058 0.000 0.969 55 Q CA -0.616 55.174 55.803 -0.021 0.000 0.757 55 Q CB 1.718 30.451 28.738 -0.008 0.000 1.494 55 Q HN 0.203 nan 8.270 nan 0.000 0.459 56 H N 0.733 119.831 119.070 0.047 0.000 2.519 56 H HA 0.402 4.958 4.556 -0.000 0.000 0.316 56 H C -0.221 175.095 175.328 -0.020 0.000 1.065 56 H CA -0.308 55.720 56.048 -0.033 0.000 1.264 56 H CB 1.120 30.781 29.762 -0.168 0.000 1.413 56 H HN 0.304 nan 8.280 nan 0.000 0.465 57 V N 2.423 122.402 119.914 0.107 0.000 2.427 57 V HA 0.413 4.533 4.120 -0.000 0.000 0.286 57 V C -2.420 173.710 176.094 0.061 0.000 1.034 57 V CA -2.456 59.886 62.300 0.071 0.000 0.893 57 V CB 1.721 33.581 31.823 0.062 0.000 0.982 57 V HN 0.511 nan 8.190 nan 0.000 0.452 58 P HA 0.197 nan 4.420 nan 0.000 0.270 58 P C -0.552 176.784 177.300 0.060 0.000 1.242 58 P CA 0.106 63.231 63.100 0.042 0.000 0.768 58 P CB 1.229 32.957 31.700 0.047 0.000 0.820 59 V N 6.277 126.212 119.914 0.035 0.000 2.275 59 V HA 0.156 4.276 4.120 -0.000 0.000 0.272 59 V C 0.179 176.275 176.094 0.003 0.000 1.028 59 V CA -0.725 61.593 62.300 0.029 0.000 0.810 59 V CB 0.300 32.114 31.823 -0.015 0.000 1.043 59 V HN 0.405 nan 8.190 nan 0.000 0.453 60 F N 6.054 125.961 119.950 -0.072 0.000 2.502 60 F HA 0.283 4.810 4.527 -0.000 0.000 0.361 60 F C 0.482 176.204 175.800 -0.130 0.000 1.157 60 F CA 0.059 58.013 58.000 -0.077 0.000 1.096 60 F CB 0.460 39.435 39.000 -0.041 0.000 1.141 60 F HN 0.288 nan 8.300 nan 0.000 0.579 61 V N 5.969 125.731 119.914 -0.253 0.000 2.655 61 V HA 0.177 4.297 4.120 -0.000 0.000 0.300 61 V C 0.472 176.523 176.094 -0.072 0.000 1.044 61 V CA 0.155 62.325 62.300 -0.216 0.000 1.095 61 V CB 0.889 32.561 31.823 -0.250 0.000 0.952 61 V HN 0.829 nan 8.190 nan 0.000 0.485 62 T N 2.721 117.287 114.554 0.020 0.000 2.906 62 T HA 0.250 4.600 4.350 -0.000 0.000 0.295 62 T C 0.928 175.653 174.700 0.041 0.000 1.075 62 T CA -0.207 61.961 62.100 0.113 0.000 1.005 62 T CB 1.626 70.602 68.868 0.180 0.000 1.136 62 T HN 0.853 nan 8.240 nan 0.000 0.498 63 D N 0.949 121.379 120.400 0.050 0.000 2.158 63 D HA -0.240 4.400 4.640 -0.000 0.000 0.197 63 D C 1.345 177.662 176.300 0.028 0.000 0.995 63 D CA 1.353 55.368 54.000 0.025 0.000 0.846 63 D CB -0.008 40.810 40.800 0.031 0.000 0.941 63 D HN 0.787 nan 8.370 nan 0.000 0.456 64 E N -0.045 120.191 120.200 0.060 0.000 2.268 64 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 64 E C 2.184 178.867 176.600 0.138 0.000 0.995 64 E CA 0.417 56.868 56.400 0.085 0.000 0.836 64 E CB -0.060 29.700 29.700 0.099 0.000 0.763 64 E HN 0.322 nan 8.360 nan 0.000 0.491 65 M N 0.369 120.046 119.600 0.128 0.000 2.447 65 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 65 M C 0.380 176.722 176.300 0.070 0.000 1.095 65 M CA 0.004 55.425 55.300 0.202 0.000 1.125 65 M CB 0.608 33.172 32.600 -0.061 0.000 1.389 65 M HN -0.163 nan 8.290 nan 0.000 0.459 66 V N 1.544 121.428 119.914 -0.049 0.000 2.584 66 V HA 0.079 4.199 4.120 -0.000 0.000 0.303 66 V C 1.261 177.183 176.094 -0.287 0.000 1.035 66 V CA 1.410 63.613 62.300 -0.162 0.000 1.172 66 V CB -0.226 31.523 31.823 -0.124 0.000 0.896 66 V HN 0.809 nan 8.190 nan 0.000 0.486 67 G N 3.357 111.907 108.800 -0.417 0.000 2.424 67 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.207 67 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.207 67 G C 0.161 174.851 174.900 -0.350 0.000 1.061 67 G CA -0.115 44.699 45.100 -0.476 0.000 0.657 67 G HN 0.709 nan 8.290 nan 0.000 0.508 68 H N 1.567 120.636 119.070 -0.002 0.000 2.547 68 H HA 0.582 5.138 4.556 -0.000 0.000 0.362 68 H C 0.431 175.842 175.328 0.138 0.000 1.181 68 H CA 0.135 56.252 56.048 0.116 0.000 1.376 68 H CB 0.969 30.911 29.762 0.300 0.000 1.488 68 H HN 0.204 nan 8.280 nan 0.000 0.583 69 K N 1.004 121.574 120.400 0.284 0.000 2.168 69 K HA 0.123 4.443 4.320 -0.000 0.000 0.258 69 K C 1.535 178.316 176.600 0.301 0.000 1.010 69 K CA -0.387 56.031 56.287 0.219 0.000 0.929 69 K CB 0.502 33.098 32.500 0.161 0.000 0.998 69 K HN 0.408 nan 8.250 nan 0.000 0.479 70 L N 0.724 122.071 121.223 0.208 0.000 2.201 70 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 70 L C 1.989 179.005 176.870 0.245 0.000 1.105 70 L CA 1.519 56.474 54.840 0.193 0.000 0.775 70 L CB -0.482 41.641 42.059 0.105 0.000 0.913 70 L HN 0.950 nan 8.230 nan 0.000 0.440 71 G N -0.394 108.518 108.800 0.187 0.000 2.443 71 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 71 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 71 G C 1.384 176.349 174.900 0.108 0.000 1.131 71 G CA 0.202 45.382 45.100 0.132 0.000 0.775 71 G HN 0.422 nan 8.290 nan 0.000 0.547 72 E N -0.427 119.846 120.200 0.123 0.000 2.268 72 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 72 E C 1.138 177.596 176.600 -0.236 0.000 0.995 72 E CA 0.494 56.840 56.400 -0.090 0.000 0.836 72 E CB -0.110 29.465 29.700 -0.207 0.000 0.763 72 E HN 0.582 nan 8.360 nan 0.000 0.491 73 F N -0.247 119.703 119.950 0.001 0.000 2.695 73 F HA 0.293 4.820 4.527 -0.000 0.000 0.303 73 F C 0.636 176.443 175.800 0.011 0.000 1.091 73 F CA -0.269 57.734 58.000 0.005 0.000 1.300 73 F CB 0.781 39.794 39.000 0.022 0.000 1.071 73 F HN -0.186 nan 8.300 nan 0.000 0.578 74 A N 2.297 125.207 122.820 0.150 0.000 2.644 74 A HA 0.477 4.797 4.320 -0.000 0.000 0.343 74 A C -2.462 175.142 177.584 0.034 0.000 1.324 74 A CA -1.490 50.602 52.037 0.090 0.000 0.846 74 A CB -0.356 18.698 19.000 0.091 0.000 1.128 74 A HN -0.115 nan 8.150 nan 0.000 0.484 75 P HA 0.029 nan 4.420 nan 0.000 0.267 75 P C 1.033 178.328 177.300 -0.009 0.000 1.205 75 P CA 0.452 63.550 63.100 -0.002 0.000 0.765 75 P CB 1.102 32.803 31.700 0.003 0.000 0.828 76 T N 2.233 116.776 114.554 -0.017 0.000 2.706 76 T HA -0.079 4.271 4.350 -0.000 0.000 0.255 76 T C 1.102 175.791 174.700 -0.018 0.000 1.048 76 T CA 0.313 62.396 62.100 -0.028 0.000 1.153 76 T CB -0.436 68.415 68.868 -0.029 0.000 0.865 76 T HN 0.555 nan 8.240 nan 0.000 0.414 77 R N 1.174 121.671 120.500 -0.005 0.000 2.726 77 R HA 0.467 4.807 4.340 -0.000 0.000 0.272 77 R C -1.043 175.278 176.300 0.035 0.000 1.097 77 R CA -0.345 55.764 56.100 0.014 0.000 1.198 77 R CB -0.028 30.284 30.300 0.019 0.000 1.114 77 R HN 0.123 nan 8.270 nan 0.000 0.550 78 T N 1.562 116.152 114.554 0.060 0.000 2.930 78 T HA 0.169 4.519 4.350 -0.000 0.000 0.313 78 T C -1.829 172.955 174.700 0.139 0.000 1.019 78 T CA -0.423 61.720 62.100 0.072 0.000 1.004 78 T CB 0.335 69.221 68.868 0.030 0.000 0.987 78 T HN 0.480 nan 8.240 nan 0.000 0.456 79 Y N 4.248 124.556 120.300 0.013 0.000 2.335 79 Y HA 0.386 4.936 4.550 -0.000 0.000 0.339 79 Y C 1.277 177.187 175.900 0.015 0.000 0.987 79 Y CA -1.425 56.700 58.100 0.041 0.000 1.140 79 Y CB 0.758 39.246 38.460 0.047 0.000 1.173 79 Y HN 0.410 nan 8.280 nan 0.000 0.486 80 R N 3.551 123.772 120.500 -0.466 0.000 2.070 80 R HA 0.006 4.346 4.340 -0.000 0.000 0.233 80 R C 1.099 177.083 176.300 -0.527 0.000 1.137 80 R CA 1.275 57.077 56.100 -0.496 0.000 0.945 80 R CB -0.909 28.985 30.300 -0.677 0.000 0.845 80 R HN 1.105 nan 8.270 nan 0.000 0.430 81 G N 1.210 109.484 108.800 -0.877 0.000 2.173 81 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.174 81 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.174 81 G C -0.894 173.900 174.900 -0.177 0.000 1.025 81 G CA -0.039 44.827 45.100 -0.390 0.000 0.706 81 G HN 0.479 nan 8.290 nan 0.000 0.499 82 H N 0.127 118.995 119.070 -0.338 0.000 3.360 82 H HA 0.259 4.815 4.556 -0.000 0.000 0.180 82 H C 1.054 176.342 175.328 -0.067 0.000 0.626 82 H CA 2.325 58.281 56.048 -0.153 0.000 1.371 82 H CB -0.666 29.035 29.762 -0.103 0.000 1.479 82 H HN 1.650 nan 8.280 nan 0.000 0.541 83 A N 1.386 124.209 122.820 0.005 0.000 3.705 83 A HA 0.625 4.945 4.320 -0.000 0.000 0.256 83 A C 0.805 178.380 177.584 -0.014 0.000 0.983 83 A CA -0.235 51.810 52.037 0.013 0.000 0.545 83 A CB -0.634 18.388 19.000 0.036 0.000 1.717 83 A HN 0.591 nan 8.150 nan 0.000 0.845 84 A N 0.737 123.554 122.820 -0.004 0.000 2.206 84 A HA 0.319 4.639 4.320 -0.000 0.000 0.211 84 A C 0.658 178.232 177.584 -0.015 0.000 1.158 84 A CA 1.528 53.558 52.037 -0.011 0.000 0.761 84 A CB -0.988 18.010 19.000 -0.004 0.000 0.801 84 A HN 1.909 nan 8.150 nan 0.000 0.473 85 D N 0.298 120.690 120.400 -0.013 0.000 2.779 85 D HA -0.214 4.426 4.640 -0.000 0.000 0.223 85 D C -0.220 176.075 176.300 -0.008 0.000 1.227 85 D CA 1.166 55.159 54.000 -0.012 0.000 0.653 85 D CB -1.353 39.422 40.800 -0.041 0.000 0.973 85 D HN 0.569 nan 8.370 nan 0.000 0.402 86 K N 0.151 120.550 120.400 -0.001 0.000 2.118 86 K HA 0.397 4.717 4.320 -0.000 0.000 0.267 86 K C 0.842 177.444 176.600 0.003 0.000 0.991 86 K CA -0.588 55.698 56.287 -0.001 0.000 0.916 86 K CB 1.620 34.120 32.500 -0.001 0.000 1.041 86 K HN 0.106 nan 8.250 nan 0.000 0.455 87 K N 0.000 120.400 120.400 0.001 0.000 2.780 87 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 87 K CA 0.000 56.288 56.287 0.002 0.000 0.838 87 K CB 0.000 32.502 32.500 0.003 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543