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 3kiw_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.613 176.600 0.022 0.000 0.000 2 K CA 0.000 56.304 56.287 0.028 0.000 0.000 2 K CB 0.000 32.524 32.500 0.041 0.000 0.000 3 L N 0.937 122.170 121.223 0.017 0.000 2.109 3 L HA 0.010 4.350 4.340 0.000 0.000 0.207 3 L C 1.935 178.811 176.870 0.011 0.000 1.086 3 L CA 1.803 56.651 54.840 0.013 0.000 0.760 3 L CB -0.281 41.784 42.059 0.011 0.000 0.910 3 L HN 0.392 nan 8.230 nan 0.000 0.437 4 S N -0.032 115.674 115.700 0.010 0.000 2.365 4 S HA -0.270 4.200 4.470 0.000 0.000 0.225 4 S C 1.698 176.303 174.600 0.008 0.000 1.039 4 S CA 1.944 60.149 58.200 0.008 0.000 1.033 4 S CB -0.227 62.977 63.200 0.008 0.000 0.887 4 S HN 0.570 nan 8.310 nan 0.000 0.447 5 E N 0.293 120.499 120.200 0.010 0.000 2.038 5 E HA -0.132 4.218 4.350 0.000 0.000 0.195 5 E C 2.182 178.787 176.600 0.007 0.000 1.000 5 E CA 1.604 58.010 56.400 0.009 0.000 0.803 5 E CB -0.514 29.193 29.700 0.012 0.000 0.750 5 E HN 0.421 nan 8.360 nan 0.000 0.448 6 V N 2.405 122.324 119.914 0.009 0.000 2.215 6 V HA -0.380 3.740 4.120 0.000 0.000 0.249 6 V C 2.564 178.661 176.094 0.005 0.000 1.054 6 V CA 2.632 64.936 62.300 0.007 0.000 1.012 6 V CB -1.060 30.768 31.823 0.009 0.000 0.639 6 V HN 0.364 nan 8.190 nan 0.000 0.448 7 R N 1.131 121.635 120.500 0.006 0.000 2.153 7 R HA -0.276 4.064 4.340 0.000 0.000 0.252 7 R C 2.148 178.450 176.300 0.004 0.000 1.158 7 R CA 2.260 58.363 56.100 0.004 0.000 0.975 7 R CB -0.703 29.599 30.300 0.005 0.000 0.871 7 R HN 0.473 nan 8.270 nan 0.000 0.450 8 K N 0.757 121.159 120.400 0.004 0.000 2.057 8 K HA -0.132 4.188 4.320 0.000 0.000 0.206 8 K C 2.365 178.966 176.600 0.002 0.000 1.050 8 K CA 1.836 58.125 56.287 0.003 0.000 0.935 8 K CB -0.148 32.354 32.500 0.003 0.000 0.715 8 K HN 0.382 nan 8.250 nan 0.000 0.439 9 Q N 0.964 120.765 119.800 0.002 0.000 2.062 9 Q HA -0.222 4.118 4.340 0.000 0.000 0.209 9 Q C 2.232 178.233 176.000 0.001 0.000 0.996 9 Q CA 1.675 57.478 55.803 0.001 0.000 0.859 9 Q CB -0.427 28.312 28.738 0.001 0.000 0.920 9 Q HN 0.281 nan 8.270 nan 0.000 0.415 10 L N 0.575 121.799 121.223 0.002 0.000 1.915 10 L HA -0.274 4.066 4.340 0.000 0.000 0.225 10 L C 2.247 179.118 176.870 0.001 0.000 1.084 10 L CA 1.527 56.368 54.840 0.002 0.000 0.788 10 L CB -0.855 41.205 42.059 0.002 0.000 0.892 10 L HN 0.329 nan 8.230 nan 0.000 0.434 11 E N -0.066 120.135 120.200 0.002 0.000 2.365 11 E HA -0.385 3.965 4.350 0.000 0.000 0.252 11 E C 1.943 178.544 176.600 0.001 0.000 1.017 11 E CA 2.385 58.786 56.400 0.001 0.000 1.051 11 E CB -0.439 29.262 29.700 0.002 0.000 0.978 11 E HN 0.472 nan 8.360 nan 0.000 0.523 12 E N -0.103 120.098 120.200 0.001 0.000 2.070 12 E HA -0.256 4.094 4.350 0.000 0.000 0.197 12 E C 2.063 178.663 176.600 0.000 0.000 1.004 12 E CA 1.090 57.490 56.400 0.001 0.000 0.805 12 E CB -0.193 29.507 29.700 0.000 0.000 0.744 12 E HN 0.361 nan 8.360 nan 0.000 0.451 13 A N 1.380 124.200 122.820 0.000 0.000 1.898 13 A HA -0.144 4.176 4.320 0.000 0.000 0.216 13 A C 2.017 179.601 177.584 0.000 0.000 1.181 13 A CA 0.806 52.843 52.037 0.000 0.000 0.620 13 A CB -0.304 18.696 19.000 -0.000 0.000 0.819 13 A HN 0.051 nan 8.150 nan 0.000 0.442 14 R N 0.380 120.880 120.500 0.001 0.000 2.185 14 R HA -0.167 4.173 4.340 0.000 0.000 0.247 14 R C 0.723 177.024 176.300 0.001 0.000 1.159 14 R CA 1.753 57.853 56.100 0.001 0.000 0.988 14 R CB -0.384 29.917 30.300 0.001 0.000 0.871 14 R HN 0.814 nan 8.270 nan 0.000 0.458 15 K N 0.047 120.447 120.400 0.000 0.000 3.010 15 K HA 0.225 4.545 4.320 0.000 0.000 0.211 15 K C 0.745 177.345 176.600 0.000 0.000 1.146 15 K CA -0.094 56.193 56.287 0.000 0.000 1.070 15 K CB 0.320 32.821 32.500 0.000 0.000 0.908 15 K HN 0.028 nan 8.250 nan 0.000 0.463 16 L N 0.570 121.793 121.223 -0.000 0.000 2.766 16 L HA 0.149 4.489 4.340 0.000 0.000 0.242 16 L C -0.047 176.823 176.870 -0.000 0.000 1.136 16 L CA -0.437 54.403 54.840 -0.000 0.000 0.933 16 L CB 0.317 42.376 42.059 -0.000 0.000 1.241 16 L HN 0.609 nan 8.230 nan 0.000 0.522 17 S N -0.011 115.689 115.700 -0.000 0.000 3.235 17 S HA -0.084 4.386 4.470 0.000 0.000 0.853 17 S C -1.880 172.719 174.600 -0.000 0.000 1.080 17 S CA -0.191 58.009 58.200 -0.000 0.000 1.163 17 S CB -0.379 62.821 63.200 -0.000 0.000 0.812 17 S HN 0.186 nan 8.310 nan 0.000 0.260 18 P HA -0.098 nan 4.420 nan 0.000 0.213 18 P C 1.743 179.043 177.300 -0.000 0.000 1.170 18 P CA 2.343 65.443 63.100 0.000 0.000 0.893 18 P CB -0.444 31.256 31.700 0.000 0.000 0.784 19 V N 1.107 121.020 119.914 -0.000 0.000 2.250 19 V HA -0.268 3.852 4.120 0.000 0.000 0.253 19 V C 2.846 178.940 176.094 -0.001 0.000 1.065 19 V CA 2.716 65.016 62.300 -0.000 0.000 1.039 19 V CB -1.837 29.986 31.823 -0.000 0.000 0.647 19 V HN 0.180 nan 8.190 nan 0.000 0.446 20 E N 0.376 120.576 120.200 -0.001 0.000 2.047 20 E HA -0.155 4.195 4.350 0.000 0.000 0.191 20 E C 2.052 178.652 176.600 -0.001 0.000 0.987 20 E CA 1.331 57.730 56.400 -0.001 0.000 0.799 20 E CB -0.505 29.195 29.700 -0.001 0.000 0.752 20 E HN 0.538 nan 8.360 nan 0.000 0.449 21 L N 0.709 121.932 121.223 -0.001 0.000 2.043 21 L HA -0.234 4.106 4.340 0.000 0.000 0.212 21 L C 2.441 179.311 176.870 -0.000 0.000 1.075 21 L CA 1.665 56.505 54.840 -0.001 0.000 0.752 21 L CB -0.482 41.577 42.059 -0.000 0.000 0.891 21 L HN 0.295 nan 8.230 nan 0.000 0.432 22 E N 0.112 120.312 120.200 -0.000 0.000 2.019 22 E HA -0.311 4.039 4.350 0.000 0.000 0.208 22 E C 2.070 178.670 176.600 -0.000 0.000 1.030 22 E CA 1.526 57.926 56.400 -0.000 0.000 0.856 22 E CB -0.280 29.420 29.700 0.000 0.000 0.781 22 E HN 0.424 nan 8.360 nan 0.000 0.471 23 K N 0.336 120.735 120.400 -0.001 0.000 2.030 23 K HA -0.257 4.063 4.320 0.000 0.000 0.222 23 K C 2.284 178.883 176.600 -0.002 0.000 1.056 23 K CA 1.729 58.015 56.287 -0.001 0.000 0.957 23 K CB -0.590 31.909 32.500 -0.002 0.000 0.727 23 K HN 0.028 nan 8.250 nan 0.000 0.452 24 L N 1.268 122.490 121.223 -0.002 0.000 2.034 24 L HA -0.243 4.097 4.340 0.000 0.000 0.217 24 L C 2.110 178.979 176.870 -0.002 0.000 1.077 24 L CA 1.699 56.538 54.840 -0.002 0.000 0.769 24 L CB -0.611 41.447 42.059 -0.002 0.000 0.890 24 L HN 0.037 nan 8.230 nan 0.000 0.435 25 V N -0.121 119.792 119.914 -0.001 0.000 2.358 25 V HA -0.267 3.853 4.120 0.000 0.000 0.246 25 V C 2.676 178.770 176.094 0.000 0.000 1.047 25 V CA 2.000 64.300 62.300 -0.000 0.000 1.035 25 V CB -0.766 31.058 31.823 0.001 0.000 0.658 25 V HN 0.470 nan 8.190 nan 0.000 0.452 26 R N 0.110 120.610 120.500 0.000 0.000 2.133 26 R HA -0.238 4.102 4.340 0.000 0.000 0.247 26 R C 2.226 178.525 176.300 -0.000 0.000 1.151 26 R CA 2.006 58.106 56.100 0.001 0.000 0.971 26 R CB -0.412 29.888 30.300 0.000 0.000 0.866 26 R HN 0.688 nan 8.270 nan 0.000 0.447 27 E N 0.778 120.976 120.200 -0.002 0.000 2.001 27 E HA -0.149 4.201 4.350 0.000 0.000 0.195 27 E C 1.838 178.435 176.600 -0.004 0.000 1.002 27 E CA 0.804 57.202 56.400 -0.005 0.000 0.819 27 E CB -0.090 29.607 29.700 -0.006 0.000 0.769 27 E HN 0.122 nan 8.360 nan 0.000 0.454 28 K N 1.011 121.409 120.400 -0.003 0.000 2.293 28 K HA -0.166 4.154 4.320 0.000 0.000 0.204 28 K C 1.747 178.348 176.600 0.001 0.000 1.045 28 K CA 0.986 57.271 56.287 -0.003 0.000 0.933 28 K CB -0.154 32.344 32.500 -0.004 0.000 0.736 28 K HN 0.087 nan 8.250 nan 0.000 0.463 29 K N 0.518 120.921 120.400 0.004 0.000 2.186 29 K HA -0.078 4.242 4.320 0.000 0.000 0.202 29 K C 2.156 178.766 176.600 0.017 0.000 1.052 29 K CA 0.760 57.053 56.287 0.011 0.000 0.965 29 K CB -0.123 32.383 32.500 0.011 0.000 0.746 29 K HN 0.275 nan 8.250 nan 0.000 0.457 30 R N 2.075 122.581 120.500 0.009 0.000 2.062 30 R HA -0.100 4.240 4.340 0.000 0.000 0.231 30 R C 1.809 178.113 176.300 0.006 0.000 1.136 30 R CA 1.710 57.813 56.100 0.005 0.000 0.948 30 R CB -0.306 29.988 30.300 -0.010 0.000 0.845 30 R HN 0.118 nan 8.270 nan 0.000 0.430 31 E N 0.776 120.975 120.200 -0.001 0.000 2.136 31 E HA -0.276 4.074 4.350 0.000 0.000 0.202 31 E C 2.091 178.700 176.600 0.014 0.000 1.019 31 E CA 1.795 58.194 56.400 -0.003 0.000 0.819 31 E CB -0.315 29.380 29.700 -0.008 0.000 0.739 31 E HN 0.405 nan 8.360 nan 0.000 0.458 32 L N 0.589 121.824 121.223 0.021 0.000 1.976 32 L HA -0.222 4.118 4.340 0.000 0.000 0.209 32 L C 2.609 179.525 176.870 0.076 0.000 1.071 32 L CA 1.579 56.440 54.840 0.034 0.000 0.746 32 L CB -0.230 41.844 42.059 0.026 0.000 0.890 32 L HN 0.224 nan 8.230 nan 0.000 0.432 33 M N -0.579 119.080 119.600 0.097 0.000 2.103 33 M HA -0.340 4.140 4.480 0.000 0.000 0.255 33 M C 2.145 178.628 176.300 0.304 0.000 1.074 33 M CA 2.558 57.979 55.300 0.202 0.000 1.090 33 M CB -0.245 32.467 32.600 0.187 0.000 1.325 33 M HN 0.415 nan 8.290 nan 0.000 0.403 34 E N 0.520 120.792 120.200 0.120 0.000 2.031 34 E HA -0.170 4.180 4.350 0.000 0.000 0.193 34 E C 1.814 178.496 176.600 0.136 0.000 0.994 34 E CA 1.736 58.170 56.400 0.056 0.000 0.800 34 E CB -0.679 29.001 29.700 -0.033 0.000 0.752 34 E HN 0.673 nan 8.360 nan 0.000 0.447 35 L N 0.099 121.375 121.223 0.088 0.000 2.129 35 L HA -0.233 4.107 4.340 0.000 0.000 0.212 35 L C 2.684 179.612 176.870 0.097 0.000 1.087 35 L CA 1.600 56.481 54.840 0.068 0.000 0.757 35 L CB -0.405 41.673 42.059 0.031 0.000 0.896 35 L HN 0.169 nan 8.230 nan 0.000 0.434 36 R N -0.999 119.587 120.500 0.142 0.000 2.062 36 R HA -0.092 4.248 4.340 0.000 0.000 0.229 36 R C 2.288 178.645 176.300 0.094 0.000 1.128 36 R CA 1.169 57.322 56.100 0.090 0.000 0.960 36 R CB -0.354 29.969 30.300 0.040 0.000 0.855 36 R HN 0.153 nan 8.270 nan 0.000 0.432 37 F N 1.629 121.577 119.950 -0.003 0.000 2.126 37 F HA -0.188 4.339 4.527 0.000 0.000 0.299 37 F C 2.601 178.400 175.800 -0.001 0.000 1.096 37 F CA 1.329 59.328 58.000 -0.002 0.000 1.255 37 F CB -0.524 38.475 39.000 -0.002 0.000 0.997 37 F HN 0.019 nan 8.300 nan 0.000 0.479 38 Q N -0.431 119.494 119.800 0.209 0.000 2.170 38 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 38 Q C 2.429 178.471 176.000 0.069 0.000 0.976 38 Q CA 1.368 57.236 55.803 0.109 0.000 0.858 38 Q CB -0.359 28.424 28.738 0.075 0.000 0.907 38 Q HN 0.465 nan 8.270 nan 0.000 0.433 39 A N 0.753 123.608 122.820 0.060 0.000 1.903 39 A HA -0.118 4.202 4.320 0.000 0.000 0.213 39 A C 2.252 179.844 177.584 0.013 0.000 1.185 39 A CA 1.338 53.394 52.037 0.031 0.000 0.628 39 A CB -0.470 18.544 19.000 0.023 0.000 0.830 39 A HN 0.434 nan 8.150 nan 0.000 0.446 40 S N 0.990 116.688 115.700 -0.003 0.000 2.399 40 S HA -0.146 4.324 4.470 0.000 0.000 0.231 40 S C 1.538 176.133 174.600 -0.009 0.000 1.022 40 S CA 1.302 59.484 58.200 -0.030 0.000 0.983 40 S CB -0.870 62.277 63.200 -0.089 0.000 0.803 40 S HN 0.905 nan 8.310 nan 0.000 0.480 41 I N -1.132 119.447 120.570 0.016 0.000 3.812 41 I HA 0.530 4.700 4.170 0.000 0.000 0.319 41 I C 1.120 177.251 176.117 0.023 0.000 1.353 41 I CA -0.123 61.191 61.300 0.024 0.000 1.170 41 I CB -1.128 36.900 38.000 0.047 0.000 1.057 41 I HN 0.431 nan 8.210 nan 0.000 0.411 42 G N 1.895 110.706 108.800 0.018 0.000 2.564 42 G HA2 -0.335 3.625 3.960 0.000 0.000 0.273 42 G HA3 -0.335 3.625 3.960 0.000 0.000 0.273 42 G C -0.220 174.694 174.900 0.024 0.000 1.242 42 G CA 0.207 45.318 45.100 0.018 0.000 0.951 42 G HN 0.754 nan 8.290 nan 0.000 0.564 43 Q N -0.912 118.901 119.800 0.021 0.000 3.199 43 Q HA -0.022 4.318 4.340 0.000 0.000 0.091 43 Q C 0.600 176.616 176.000 0.026 0.000 1.701 43 Q CA 0.937 56.753 55.803 0.022 0.000 0.267 43 Q CB -0.346 28.404 28.738 0.020 0.000 0.671 43 Q HN 1.434 nan 8.270 nan 0.000 0.350 44 L N 1.426 122.664 121.223 0.026 0.000 2.826 44 L HA -0.301 4.039 4.340 0.000 0.000 0.520 44 L C -0.683 176.207 176.870 0.033 0.000 1.002 44 L CA 1.066 55.923 54.840 0.028 0.000 1.275 44 L CB -0.883 41.191 42.059 0.025 0.000 1.319 44 L HN 1.147 nan 8.230 nan 0.000 0.648 45 S N 2.256 117.978 115.700 0.036 0.000 3.148 45 S HA 0.110 4.580 4.470 0.000 0.000 0.233 45 S C -1.149 173.482 174.600 0.051 0.000 0.424 45 S CA -1.028 57.194 58.200 0.038 0.000 0.704 45 S CB 0.293 63.514 63.200 0.035 0.000 0.704 45 S HN 0.551 nan 8.310 nan 0.000 0.709 46 Q N 3.174 123.020 119.800 0.077 0.000 2.523 46 Q HA 0.453 4.793 4.340 0.000 0.000 0.251 46 Q C 1.013 177.126 176.000 0.188 0.000 1.033 46 Q CA -0.529 55.344 55.803 0.116 0.000 0.746 46 Q CB 0.812 29.628 28.738 0.130 0.000 1.189 46 Q HN 0.734 nan 8.270 nan 0.000 0.508 47 N N 2.195 120.964 118.700 0.116 0.000 1.188 47 N HA -0.387 4.353 4.740 0.000 0.000 0.143 47 N C 1.379 176.971 175.510 0.136 0.000 0.392 47 N CA 2.391 55.509 53.050 0.113 0.000 1.037 47 N CB -1.269 37.281 38.487 0.105 0.000 1.490 47 N HN 0.899 nan 8.380 nan 0.000 0.446 48 H N 2.283 121.357 119.070 0.006 0.000 2.400 48 H HA -0.248 4.308 4.556 0.000 0.000 0.279 48 H C 1.491 176.824 175.328 0.007 0.000 1.139 48 H CA 2.764 58.816 56.048 0.006 0.000 1.126 48 H CB -0.911 28.854 29.762 0.005 0.000 1.352 48 H HN 0.633 nan 8.280 nan 0.000 0.468 49 K N 0.302 120.321 120.400 -0.636 0.000 2.189 49 K HA -0.146 4.174 4.320 0.000 0.000 0.207 49 K C 2.609 179.077 176.600 -0.220 0.000 1.046 49 K CA 2.002 57.980 56.287 -0.515 0.000 0.928 49 K CB 0.041 32.403 32.500 -0.230 0.000 0.720 49 K HN 0.416 nan 8.250 nan 0.000 0.458 50 I N 0.647 121.151 120.570 -0.111 0.000 2.490 50 I HA -0.169 4.001 4.170 0.000 0.000 0.234 50 I C 2.548 178.644 176.117 -0.035 0.000 1.066 50 I CA 0.499 61.768 61.300 -0.051 0.000 1.405 50 I CB -0.310 37.681 38.000 -0.016 0.000 1.191 50 I HN 0.119 nan 8.210 nan 0.000 0.433 51 R N 1.144 121.636 120.500 -0.013 0.000 2.204 51 R HA -0.245 4.095 4.340 0.000 0.000 0.253 51 R C 1.418 177.712 176.300 -0.009 0.000 1.172 51 R CA 2.065 58.164 56.100 -0.001 0.000 0.994 51 R CB -0.895 29.415 30.300 0.017 0.000 0.874 51 R HN 0.398 nan 8.270 nan 0.000 0.462 52 D N 1.113 121.496 120.400 -0.029 0.000 2.084 52 D HA -0.135 4.505 4.640 0.000 0.000 0.196 52 D C 2.028 178.309 176.300 -0.033 0.000 0.985 52 D CA 1.352 55.332 54.000 -0.033 0.000 0.826 52 D CB -0.175 40.582 40.800 -0.073 0.000 0.978 52 D HN 0.272 nan 8.370 nan 0.000 0.456 53 L N 0.968 122.164 121.223 -0.045 0.000 2.083 53 L HA -0.172 4.168 4.340 0.000 0.000 0.209 53 L C 2.335 179.196 176.870 -0.016 0.000 1.083 53 L CA 1.289 56.110 54.840 -0.031 0.000 0.752 53 L CB -0.020 42.019 42.059 -0.033 0.000 0.899 53 L HN -0.097 nan 8.230 nan 0.000 0.433 54 K N 0.044 120.436 120.400 -0.013 0.000 1.991 54 K HA -0.241 4.079 4.320 0.000 0.000 0.212 54 K C 2.212 178.810 176.600 -0.003 0.000 1.049 54 K CA 1.802 58.086 56.287 -0.005 0.000 0.932 54 K CB -0.195 32.303 32.500 -0.003 0.000 0.717 54 K HN 0.253 nan 8.250 nan 0.000 0.441 55 R N 1.141 121.640 120.500 -0.003 0.000 2.091 55 R HA -0.121 4.219 4.340 0.000 0.000 0.238 55 R C 2.437 178.736 176.300 -0.001 0.000 1.136 55 R CA 1.438 57.538 56.100 0.000 0.000 0.959 55 R CB -0.267 30.035 30.300 0.003 0.000 0.856 55 R HN 0.334 nan 8.270 nan 0.000 0.437 56 Q N 0.050 119.848 119.800 -0.003 0.000 1.998 56 Q HA -0.229 4.111 4.340 0.000 0.000 0.209 56 Q C 2.027 178.026 176.000 -0.002 0.000 1.002 56 Q CA 1.854 57.655 55.803 -0.003 0.000 0.858 56 Q CB -0.367 28.367 28.738 -0.006 0.000 0.932 56 Q HN 0.272 nan 8.270 nan 0.000 0.416 57 I N 1.023 121.591 120.570 -0.002 0.000 2.093 57 I HA -0.397 3.773 4.170 0.000 0.000 0.239 57 I C 2.450 178.567 176.117 0.000 0.000 1.026 57 I CA 1.850 63.149 61.300 -0.001 0.000 1.295 57 I CB -1.806 36.194 38.000 0.000 0.000 1.007 57 I HN 0.264 nan 8.210 nan 0.000 0.401 58 A N 1.066 123.886 122.820 0.001 0.000 1.859 58 A HA -0.294 4.026 4.320 0.000 0.000 0.218 58 A C 2.463 180.047 177.584 0.001 0.000 1.242 58 A CA 2.608 54.645 52.037 0.001 0.000 0.661 58 A CB -1.081 17.920 19.000 0.002 0.000 0.842 58 A HN 0.397 nan 8.150 nan 0.000 0.455 59 R N -0.738 119.762 120.500 0.001 0.000 2.165 59 R HA -0.233 4.107 4.340 0.000 0.000 0.254 59 R C 2.130 178.430 176.300 0.001 0.000 1.153 59 R CA 1.922 58.023 56.100 0.001 0.000 0.971 59 R CB -0.765 29.536 30.300 0.001 0.000 0.878 59 R HN 0.651 nan 8.270 nan 0.000 0.449 60 L N 0.179 121.402 121.223 0.000 0.000 2.005 60 L HA -0.176 4.164 4.340 0.000 0.000 0.207 60 L C 2.478 179.349 176.870 0.001 0.000 1.072 60 L CA 1.199 56.039 54.840 0.000 0.000 0.744 60 L CB -0.599 41.459 42.059 -0.000 0.000 0.895 60 L HN 0.183 nan 8.230 nan 0.000 0.433 61 L N -0.507 120.716 121.223 0.001 0.000 2.012 61 L HA -0.199 4.141 4.340 0.000 0.000 0.210 61 L C 2.709 179.580 176.870 0.001 0.000 1.073 61 L CA 1.566 56.407 54.840 0.001 0.000 0.748 61 L CB -1.193 40.867 42.059 0.001 0.000 0.891 61 L HN 0.291 nan 8.230 nan 0.000 0.431 62 T N -0.229 114.326 114.554 0.001 0.000 2.685 62 T HA -0.197 4.153 4.350 0.000 0.000 0.268 62 T C 1.965 176.666 174.700 0.001 0.000 1.034 62 T CA 1.664 63.765 62.100 0.001 0.000 1.149 62 T CB -0.309 68.560 68.868 0.002 0.000 0.860 62 T HN 0.097 nan 8.240 nan 0.000 0.449 63 V N 1.060 120.975 119.914 0.001 0.000 2.323 63 V HA -0.015 4.105 4.120 0.000 0.000 0.244 63 V C 2.423 178.517 176.094 0.001 0.000 1.041 63 V CA 1.095 63.395 62.300 0.001 0.000 1.025 63 V CB -0.650 31.173 31.823 0.001 0.000 0.656 63 V HN 0.404 nan 8.190 nan 0.000 0.451 64 L N 0.137 121.361 121.223 0.001 0.000 2.137 64 L HA -0.288 4.052 4.340 0.000 0.000 0.213 64 L C 2.204 179.075 176.870 0.001 0.000 1.085 64 L CA 2.015 56.855 54.840 0.001 0.000 0.760 64 L CB -0.300 41.760 42.059 0.001 0.000 0.893 64 L HN 0.463 nan 8.230 nan 0.000 0.434 65 N N -0.521 118.179 118.700 0.001 0.000 2.220 65 N HA -0.190 4.551 4.740 0.000 0.000 0.182 65 N C 1.627 177.137 175.510 0.001 0.000 1.023 65 N CA 1.198 54.248 53.050 0.001 0.000 0.856 65 N CB -0.022 38.466 38.487 0.001 0.000 0.997 65 N HN 0.420 nan 8.380 nan 0.000 0.429 66 E N 0.828 121.029 120.200 0.001 0.000 2.233 66 E HA -0.251 4.099 4.350 0.000 0.000 0.199 66 E C 1.207 177.808 176.600 0.001 0.000 1.004 66 E CA 0.993 57.393 56.400 0.001 0.000 0.819 66 E CB 0.020 29.720 29.700 0.001 0.000 0.738 66 E HN 0.202 nan 8.360 nan 0.000 0.478 67 K N 0.737 121.138 120.400 0.001 0.000 1.974 67 K HA -0.023 4.297 4.320 0.000 0.000 0.211 67 K C 2.134 178.735 176.600 0.001 0.000 1.039 67 K CA 0.853 57.141 56.287 0.001 0.000 0.947 67 K CB -0.399 32.101 32.500 0.001 0.000 0.735 67 K HN 0.066 nan 8.250 nan 0.000 0.441 68 R N 1.153 121.653 120.500 0.001 0.000 2.224 68 R HA -0.198 4.142 4.340 0.000 0.000 0.255 68 R C 1.541 177.841 176.300 0.001 0.000 1.130 68 R CA 1.289 57.389 56.100 0.001 0.000 0.957 68 R CB -1.335 28.965 30.300 0.001 0.000 0.907 68 R HN 0.295 nan 8.270 nan 0.000 0.446 69 R N 2.276 122.776 120.500 0.001 0.000 5.010 69 R HA -0.078 4.262 4.340 0.000 0.000 0.175 69 R C 0.757 177.057 176.300 0.001 0.000 2.216 69 R CA 0.627 56.728 56.100 0.001 0.000 1.778 69 R CB -0.383 29.918 30.300 0.001 0.000 1.310 69 R HN 0.596 nan 8.270 nan 0.000 0.814 70 Q N -3.108 116.693 119.800 0.001 0.000 1.291 70 Q HA 0.001 4.341 4.340 0.000 0.000 0.122 70 Q C -0.380 175.620 176.000 0.000 0.000 0.633 70 Q CA -0.256 55.548 55.803 0.000 0.000 0.586 70 Q CB -0.268 28.470 28.738 0.001 0.000 1.020 70 Q HN 0.163 nan 8.270 nan 0.000 0.321 71 N N 1.545 120.245 118.700 0.000 0.000 3.312 71 N HA 0.738 5.478 4.740 0.000 0.000 0.361 71 N C 0.295 175.805 175.510 0.000 0.000 1.476 71 N CA 0.236 53.286 53.050 0.000 0.000 0.669 71 N CB -0.008 38.480 38.487 0.000 0.000 1.629 71 N HN 0.362 nan 8.380 nan 0.000 0.612 72 A N 0.000 122.820 122.820 0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000