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 2qr0_1_I DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.608 176.600 0.014 0.000 1.382 13 E CA 0.000 56.406 56.400 0.011 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 V N 1.354 121.278 119.914 0.017 0.000 2.655 14 V HA 0.248 4.369 4.120 0.001 0.000 0.300 14 V C 0.165 176.274 176.094 0.024 0.000 1.044 14 V CA -0.507 61.806 62.300 0.022 0.000 1.095 14 V CB 0.889 32.728 31.823 0.027 0.000 0.952 14 V HN 0.455 nan 8.190 nan 0.000 0.485 15 V N 6.018 125.947 119.914 0.026 0.000 2.498 15 V HA 0.251 4.372 4.120 0.001 0.000 0.279 15 V C 0.576 176.695 176.094 0.042 0.000 1.048 15 V CA -0.799 61.516 62.300 0.025 0.000 0.967 15 V CB 0.804 32.636 31.823 0.016 0.000 0.988 15 V HN 0.856 nan 8.190 nan 0.000 0.473 16 K N 3.298 123.726 120.400 0.047 0.000 2.138 16 K HA 0.238 4.559 4.320 0.001 0.000 0.251 16 K C 0.853 177.520 176.600 0.112 0.000 1.015 16 K CA -0.443 55.895 56.287 0.084 0.000 0.917 16 K CB 0.926 33.474 32.500 0.079 0.000 1.021 16 K HN 0.511 nan 8.250 nan 0.000 0.485 17 F N 1.546 121.509 119.950 0.022 0.000 2.069 17 F HA -0.244 4.283 4.527 0.000 0.000 0.298 17 F C 2.046 177.878 175.800 0.053 0.000 1.113 17 F CA 1.739 59.761 58.000 0.036 0.000 1.214 17 F CB -0.025 38.984 39.000 0.014 0.000 0.978 17 F HN 0.355 nan 8.300 nan 0.000 0.474 18 M N 0.297 119.983 119.600 0.144 0.000 2.213 18 M HA -0.193 4.287 4.480 0.001 0.000 0.263 18 M C 1.631 177.910 176.300 -0.034 0.000 1.062 18 M CA 1.430 56.749 55.300 0.032 0.000 1.105 18 M CB -1.233 31.426 32.600 0.097 0.000 1.385 18 M HN 0.189 nan 8.290 nan 0.000 0.417 19 D N -0.223 120.165 120.400 -0.021 0.000 2.123 19 D HA -0.072 4.568 4.640 0.001 0.000 0.200 19 D C 2.231 178.499 176.300 -0.053 0.000 0.976 19 D CA 0.962 54.947 54.000 -0.025 0.000 0.831 19 D CB -0.171 40.625 40.800 -0.007 0.000 0.974 19 D HN 0.137 nan 8.370 nan 0.000 0.469 20 V N 0.577 120.440 119.914 -0.086 0.000 2.295 20 V HA -0.262 3.858 4.120 0.001 0.000 0.246 20 V C 2.194 178.209 176.094 -0.131 0.000 1.049 20 V CA 1.366 63.605 62.300 -0.101 0.000 1.024 20 V CB -0.665 31.095 31.823 -0.105 0.000 0.648 20 V HN 0.170 nan 8.190 nan 0.000 0.447 21 Y N 0.879 120.955 120.300 -0.374 0.000 2.097 21 Y HA -0.300 4.250 4.550 0.001 0.000 0.282 21 Y C 2.753 178.561 175.900 -0.154 0.000 1.152 21 Y CA 2.200 60.098 58.100 -0.337 0.000 1.136 21 Y CB -0.235 37.892 38.460 -0.555 0.000 0.975 21 Y HN 0.258 nan 8.280 nan 0.000 0.498 22 Q N -0.436 119.401 119.800 0.062 0.000 2.124 22 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 22 Q C 2.244 178.194 176.000 -0.084 0.000 0.977 22 Q CA 1.616 57.430 55.803 0.019 0.000 0.850 22 Q CB -0.138 28.605 28.738 0.009 0.000 0.901 22 Q HN 0.490 nan 8.270 nan 0.000 0.429 23 R N 0.050 120.495 120.500 -0.092 0.000 2.193 23 R HA -0.020 4.321 4.340 0.001 0.000 0.213 23 R C 1.731 177.992 176.300 -0.064 0.000 1.055 23 R CA 1.232 57.263 56.100 -0.116 0.000 0.995 23 R CB 0.203 30.469 30.300 -0.057 0.000 0.893 23 R HN 0.123 nan 8.270 nan 0.000 0.459 24 S N -1.143 114.517 115.700 -0.066 0.000 2.601 24 S HA 0.109 4.579 4.470 0.001 0.000 0.244 24 S C -0.342 174.222 174.600 -0.060 0.000 1.001 24 S CA -0.777 57.400 58.200 -0.038 0.000 0.984 24 S CB 0.001 63.155 63.200 -0.076 0.000 0.842 24 S HN 0.183 nan 8.310 nan 0.000 0.474 25 Y N 1.646 121.824 120.300 -0.203 0.000 2.320 25 Y HA 0.438 4.988 4.550 0.001 0.000 0.324 25 Y C 0.627 176.537 175.900 0.017 0.000 1.190 25 Y CA -1.932 56.047 58.100 -0.202 0.000 1.215 25 Y CB 0.926 39.237 38.460 -0.247 0.000 1.221 25 Y HN 0.365 nan 8.280 nan 0.000 0.486 26 c N 9.442 127.619 118.600 -0.704 0.000 2.250 26 c HA 0.113 4.683 4.570 0.001 0.000 0.405 26 c C -0.305 173.699 174.090 -0.142 0.000 1.516 26 c CA 0.424 56.493 56.329 -0.434 0.000 1.412 26 c CB -2.835 39.331 42.510 -0.573 0.000 2.534 26 c HN 0.916 nan 8.230 nan 0.000 0.621 27 H N 4.410 123.390 119.070 -0.151 0.000 3.008 27 H HA 0.665 5.221 4.556 0.001 0.000 0.354 27 H C -3.368 171.938 175.328 -0.037 0.000 1.252 27 H CA -2.350 53.660 56.048 -0.062 0.000 1.117 27 H CB 0.819 30.574 29.762 -0.011 0.000 1.857 27 H HN 0.308 nan 8.280 nan 0.000 0.547 28 P HA 0.377 nan 4.420 nan 0.000 0.276 28 P C -0.449 176.669 177.300 -0.303 0.000 1.230 28 P CA -0.177 62.824 63.100 -0.164 0.000 0.776 28 P CB 1.065 32.757 31.700 -0.014 0.000 0.888 29 I N 0.253 120.658 120.570 -0.275 0.000 2.827 29 I HA 0.240 4.410 4.170 0.001 0.000 0.298 29 I C -0.322 175.712 176.117 -0.137 0.000 1.235 29 I CA -1.230 59.930 61.300 -0.233 0.000 1.021 29 I CB 2.353 40.150 38.000 -0.338 0.000 1.259 29 I HN 0.226 nan 8.210 nan 0.000 0.427 30 E N 4.261 124.405 120.200 -0.092 0.000 2.383 30 E HA 0.122 4.472 4.350 0.001 0.000 0.257 30 E C -1.178 175.364 176.600 -0.097 0.000 1.079 30 E CA 0.375 56.724 56.400 -0.086 0.000 0.934 30 E CB 0.463 30.126 29.700 -0.062 0.000 0.978 30 E HN 0.507 nan 8.360 nan 0.000 0.462 31 T N 4.786 119.270 114.554 -0.117 0.000 2.885 31 T HA 0.375 4.726 4.350 0.001 0.000 0.285 31 T C -0.224 174.397 174.700 -0.133 0.000 1.019 31 T CA -0.676 61.354 62.100 -0.117 0.000 1.010 31 T CB 0.841 69.634 68.868 -0.125 0.000 1.022 31 T HN 0.378 nan 8.240 nan 0.000 0.466 32 L N 2.945 124.096 121.223 -0.119 0.000 2.255 32 L HA 0.498 4.838 4.340 0.001 0.000 0.289 32 L C -0.548 176.235 176.870 -0.144 0.000 1.046 32 L CA -0.698 54.061 54.840 -0.134 0.000 0.816 32 L CB 0.889 42.885 42.059 -0.104 0.000 1.197 32 L HN 0.344 nan 8.230 nan 0.000 0.427 33 V N 2.296 122.090 119.914 -0.199 0.000 2.435 33 V HA 0.213 4.334 4.120 0.001 0.000 0.290 33 V C 0.063 176.031 176.094 -0.211 0.000 1.030 33 V CA -0.777 61.403 62.300 -0.201 0.000 0.881 33 V CB 1.841 33.510 31.823 -0.256 0.000 0.983 33 V HN 0.577 nan 8.190 nan 0.000 0.445 34 D N 2.979 123.302 120.400 -0.129 0.000 2.390 34 D HA 0.176 4.816 4.640 0.001 0.000 0.249 34 D C 1.116 177.354 176.300 -0.104 0.000 1.144 34 D CA 0.151 54.100 54.000 -0.085 0.000 0.880 34 D CB 1.300 42.103 40.800 0.006 0.000 1.182 34 D HN 0.452 nan 8.370 nan 0.000 0.451 35 I N 3.431 123.920 120.570 -0.136 0.000 2.286 35 I HA -0.261 3.910 4.170 0.001 0.000 0.248 35 I C 2.017 178.140 176.117 0.009 0.000 1.115 35 I CA 0.413 61.600 61.300 -0.188 0.000 1.392 35 I CB -0.161 37.608 38.000 -0.384 0.000 1.065 35 I HN 0.416 nan 8.210 nan 0.000 0.418 36 F N 1.451 121.397 119.950 -0.007 0.000 2.126 36 F HA -0.290 4.237 4.527 0.000 0.000 0.299 36 F C 2.715 178.539 175.800 0.041 0.000 1.096 36 F CA 1.719 59.774 58.000 0.091 0.000 1.255 36 F CB -0.994 38.079 39.000 0.121 0.000 0.997 36 F HN 0.183 nan 8.300 nan 0.000 0.479 37 Q N -0.199 119.704 119.800 0.172 0.000 2.135 37 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 37 Q C 2.020 178.039 176.000 0.031 0.000 0.981 37 Q CA 1.690 57.528 55.803 0.058 0.000 0.856 37 Q CB 0.035 28.786 28.738 0.021 0.000 0.902 37 Q HN 0.310 nan 8.270 nan 0.000 0.425 38 E N -0.481 119.714 120.200 -0.009 0.000 2.051 38 E HA -0.074 4.276 4.350 0.001 0.000 0.189 38 E C -0.103 176.556 176.600 0.099 0.000 0.979 38 E CA 0.774 57.142 56.400 -0.052 0.000 0.803 38 E CB 0.236 29.809 29.700 -0.211 0.000 0.761 38 E HN 0.305 nan 8.360 nan 0.000 0.451 39 Y N 0.951 121.289 120.300 0.064 0.000 2.842 39 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 39 Y C -1.689 174.258 175.900 0.077 0.000 1.019 39 Y CA -3.473 54.651 58.100 0.039 0.000 1.258 39 Y CB 0.927 39.385 38.460 -0.003 0.000 1.106 39 Y HN 0.001 nan 8.280 nan 0.000 0.545 40 P HA 0.025 nan 4.420 nan 0.000 0.245 40 P C 0.273 177.545 177.300 -0.046 0.000 1.203 40 P CA 0.757 63.835 63.100 -0.037 0.000 0.792 40 P CB 0.695 32.357 31.700 -0.064 0.000 0.997 41 D N 0.134 120.544 120.400 0.017 0.000 2.289 41 D HA -0.040 4.600 4.640 0.001 0.000 0.207 41 D C 0.552 176.863 176.300 0.019 0.000 0.966 41 D CA 0.730 54.727 54.000 -0.005 0.000 0.868 41 D CB -0.124 40.661 40.800 -0.024 0.000 0.943 41 D HN 0.265 nan 8.370 nan 0.000 0.514 42 E N 1.274 121.524 120.200 0.084 0.000 1.861 42 E HA 0.158 4.508 4.350 0.001 0.000 0.263 42 E C 1.113 177.880 176.600 0.280 0.000 1.137 42 E CA -0.071 56.383 56.400 0.091 0.000 0.944 42 E CB 0.736 30.504 29.700 0.112 0.000 1.092 42 E HN 0.379 nan 8.360 nan 0.000 0.420 43 I N -0.103 120.593 120.570 0.209 0.000 3.790 43 I HA -0.079 4.091 4.170 0.001 0.000 0.305 43 I C 1.880 178.166 176.117 0.280 0.000 1.253 43 I CA -0.062 61.422 61.300 0.306 0.000 1.355 43 I CB -0.253 37.825 38.000 0.129 0.000 1.137 43 I HN 0.173 nan 8.210 nan 0.000 0.435 44 E N 2.356 122.705 120.200 0.249 0.000 2.187 44 E HA -0.205 4.145 4.350 0.001 0.000 0.199 44 E C 0.263 177.016 176.600 0.255 0.000 1.004 44 E CA 1.275 57.834 56.400 0.266 0.000 0.813 44 E CB -0.685 29.207 29.700 0.320 0.000 0.736 44 E HN 0.556 nan 8.360 nan 0.000 0.468 45 Y N 0.347 120.575 120.300 -0.120 0.000 2.335 45 Y HA 0.394 4.945 4.550 0.000 0.000 0.323 45 Y C 0.910 176.482 175.900 -0.547 0.000 1.224 45 Y CA -1.100 56.780 58.100 -0.366 0.000 1.241 45 Y CB 1.095 39.179 38.460 -0.626 0.000 1.235 45 Y HN -0.184 nan 8.280 nan 0.000 0.492 46 I N 2.983 123.329 120.570 -0.374 0.000 2.378 46 I HA 0.206 4.377 4.170 0.001 0.000 0.291 46 I C -1.117 174.760 176.117 -0.400 0.000 0.992 46 I CA -0.622 60.447 61.300 -0.385 0.000 1.154 46 I CB 1.137 39.021 38.000 -0.194 0.000 1.315 46 I HN 0.398 nan 8.210 nan 0.000 0.448 47 F N 5.286 125.196 119.950 -0.065 0.000 2.420 47 F HA 0.445 4.973 4.527 0.000 0.000 0.342 47 F C 0.433 176.206 175.800 -0.045 0.000 1.113 47 F CA -0.639 57.346 58.000 -0.026 0.000 1.059 47 F CB 1.136 40.119 39.000 -0.028 0.000 1.128 47 F HN 0.246 nan 8.300 nan 0.000 0.475 48 K N 5.365 125.865 120.400 0.166 0.000 2.463 48 K HA 0.410 4.730 4.320 0.001 0.000 0.255 48 K C -2.740 173.905 176.600 0.075 0.000 0.942 48 K CA -2.082 54.252 56.287 0.078 0.000 0.814 48 K CB 1.883 34.403 32.500 0.035 0.000 1.122 48 K HN 0.240 nan 8.250 nan 0.000 0.425 49 P HA -0.011 nan 4.420 nan 0.000 0.272 49 P C 0.357 177.673 177.300 0.026 0.000 1.230 49 P CA -0.121 62.987 63.100 0.013 0.000 0.788 49 P CB 1.079 32.766 31.700 -0.021 0.000 0.949 50 S N -0.067 115.636 115.700 0.006 0.000 2.522 50 S HA 0.009 4.479 4.470 0.001 0.000 0.227 50 S C 0.967 175.533 174.600 -0.057 0.000 0.986 50 S CA 0.232 58.435 58.200 0.004 0.000 0.929 50 S CB -1.148 62.038 63.200 -0.023 0.000 0.769 50 S HN 0.733 nan 8.310 nan 0.000 0.529 51 C N 0.052 119.296 119.300 -0.093 0.000 3.080 51 C HA 0.961 5.421 4.460 0.001 0.000 0.307 51 C C -0.580 174.282 174.990 -0.213 0.000 1.311 51 C CA -0.594 58.328 59.018 -0.160 0.000 1.533 51 C CB 1.207 28.874 27.740 -0.122 0.000 1.970 51 C HN 0.637 nan 8.230 nan 0.000 0.467 52 V N -2.686 117.037 119.914 -0.319 0.000 3.007 52 V HA 0.888 5.009 4.120 0.001 0.000 0.311 52 V C -3.022 172.887 176.094 -0.309 0.000 1.120 52 V CA -1.889 60.196 62.300 -0.358 0.000 0.980 52 V CB 1.929 33.368 31.823 -0.641 0.000 1.033 52 V HN 0.899 nan 8.190 nan 0.000 0.429 53 P HA 0.554 nan 4.420 nan 0.000 0.291 53 P C -1.063 176.124 177.300 -0.189 0.000 1.340 53 P CA -0.105 62.889 63.100 -0.178 0.000 0.799 53 P CB 1.016 32.644 31.700 -0.119 0.000 0.917 54 L N 3.325 124.428 121.223 -0.201 0.000 2.323 54 L HA 0.574 4.915 4.340 0.001 0.000 0.265 54 L C 0.581 177.355 176.870 -0.159 0.000 1.012 54 L CA -1.261 53.466 54.840 -0.187 0.000 0.820 54 L CB 1.777 43.691 42.059 -0.242 0.000 1.334 54 L HN 0.132 nan 8.230 nan 0.000 0.427 55 M N 2.569 122.085 119.600 -0.140 0.000 2.120 55 M HA 0.407 4.888 4.480 0.001 0.000 0.354 55 M C -0.527 175.659 176.300 -0.190 0.000 1.287 55 M CA -0.043 55.183 55.300 -0.124 0.000 1.103 55 M CB 0.488 33.048 32.600 -0.067 0.000 1.623 55 M HN 0.417 nan 8.290 nan 0.000 0.471 56 R N 1.293 121.691 120.500 -0.170 0.000 2.771 56 R HA 0.440 4.781 4.340 0.001 0.000 0.274 56 R C -1.248 175.060 176.300 0.014 0.000 0.987 56 R CA -0.606 55.395 56.100 -0.165 0.000 0.908 56 R CB 1.821 31.991 30.300 -0.215 0.000 1.213 56 R HN 0.680 nan 8.270 nan 0.000 0.468 57 c N 2.141 120.895 118.600 0.255 0.000 2.619 57 c HA 0.489 5.059 4.570 0.001 0.000 0.389 57 c C 1.208 175.274 174.090 -0.040 0.000 1.314 57 c CA 0.024 56.384 56.329 0.051 0.000 1.678 57 c CB -0.771 41.745 42.510 0.009 0.000 2.398 57 c HN 0.782 nan 8.230 nan 0.000 0.582 58 G N 1.772 110.496 108.800 -0.127 0.000 3.108 58 G HA2 0.841 4.802 3.960 0.001 0.000 0.268 58 G HA3 0.841 4.802 3.960 0.001 0.000 0.268 58 G C -0.171 174.646 174.900 -0.138 0.000 1.361 58 G CA 0.169 45.194 45.100 -0.124 0.000 1.047 58 G HN 1.466 nan 8.290 nan 0.000 0.540 59 G N -2.420 106.319 108.800 -0.102 0.000 2.756 59 G HA2 0.300 4.261 3.960 0.001 0.000 0.678 59 G HA3 0.300 4.261 3.960 0.001 0.000 0.678 59 G C 0.005 174.835 174.900 -0.117 0.000 1.349 59 G CA -0.168 44.882 45.100 -0.084 0.000 0.847 59 G HN 2.064 nan 8.290 nan 0.000 0.548 60 C N -1.570 117.655 119.300 -0.125 0.000 2.435 60 C HA 0.737 5.197 4.460 0.001 0.000 0.333 60 C C 1.528 176.420 174.990 -0.165 0.000 1.202 60 C CA -0.222 58.726 59.018 -0.117 0.000 1.830 60 C CB 0.883 28.581 27.740 -0.070 0.000 2.326 60 C HN 1.103 nan 8.230 nan 0.000 0.507 61 c N 1.427 119.958 118.600 -0.115 0.000 2.696 61 c HA 0.195 4.766 4.570 0.001 0.000 0.264 61 c C 0.688 174.834 174.090 0.092 0.000 1.288 61 c CA 0.019 56.314 56.329 -0.057 0.000 1.717 61 c CB -2.008 40.469 42.510 -0.055 0.000 1.893 61 c HN 1.014 nan 8.230 nan 0.000 0.577 62 N N 2.192 120.925 118.700 0.055 0.000 2.746 62 N HA -0.143 4.597 4.740 0.001 0.000 0.250 62 N C -0.925 174.642 175.510 0.095 0.000 1.055 62 N CA 1.525 54.632 53.050 0.094 0.000 0.699 62 N CB -1.138 37.449 38.487 0.166 0.000 0.919 62 N HN 0.746 nan 8.380 nan 0.000 0.548 63 D N -0.716 119.720 120.400 0.060 0.000 2.625 63 D HA 0.034 4.674 4.640 0.001 0.000 0.203 63 D C 0.279 176.597 176.300 0.029 0.000 1.230 63 D CA -0.341 53.690 54.000 0.050 0.000 0.784 63 D CB 0.833 41.667 40.800 0.057 0.000 1.936 63 D HN -0.120 nan 8.370 nan 0.000 0.522 64 E N 1.732 121.947 120.200 0.026 0.000 2.268 64 E HA -0.025 4.325 4.350 0.001 0.000 0.195 64 E C 1.551 178.158 176.600 0.012 0.000 0.995 64 E CA 0.730 57.139 56.400 0.016 0.000 0.836 64 E CB 0.177 29.886 29.700 0.016 0.000 0.763 64 E HN 0.568 nan 8.360 nan 0.000 0.491 65 G N 0.259 109.069 108.800 0.015 0.000 3.181 65 G HA2 0.223 4.184 3.960 0.001 0.000 0.219 65 G HA3 0.223 4.184 3.960 0.001 0.000 0.219 65 G C 0.452 175.357 174.900 0.010 0.000 1.182 65 G CA -0.086 45.021 45.100 0.012 0.000 0.791 65 G HN -0.012 nan 8.290 nan 0.000 0.537 66 L N 0.103 121.331 121.223 0.008 0.000 2.388 66 L HA 0.559 4.899 4.340 0.001 0.000 0.264 66 L C -0.639 176.222 176.870 -0.015 0.000 0.998 66 L CA -1.087 53.754 54.840 0.001 0.000 0.817 66 L CB 2.553 44.619 42.059 0.012 0.000 1.338 66 L HN 0.280 nan 8.230 nan 0.000 0.414 67 E N 0.452 120.637 120.200 -0.026 0.000 2.312 67 E HA 0.432 4.782 4.350 0.001 0.000 0.267 67 E C -1.364 175.197 176.600 -0.065 0.000 0.894 67 E CA -0.883 55.491 56.400 -0.042 0.000 0.773 67 E CB 2.220 31.899 29.700 -0.034 0.000 1.241 67 E HN 0.496 nan 8.360 nan 0.000 0.432 68 c N 3.157 121.705 118.600 -0.086 0.000 2.303 68 c HA 0.630 5.200 4.570 0.001 0.000 0.341 68 c C -0.006 174.025 174.090 -0.099 0.000 1.244 68 c CA -0.028 56.232 56.329 -0.115 0.000 1.765 68 c CB -1.225 41.196 42.510 -0.149 0.000 2.379 68 c HN 0.526 nan 8.230 nan 0.000 0.530 69 V N 4.826 124.676 119.914 -0.108 0.000 3.040 69 V HA 0.833 4.953 4.120 0.001 0.000 0.312 69 V C -2.682 173.306 176.094 -0.176 0.000 1.115 69 V CA -2.008 60.215 62.300 -0.128 0.000 0.998 69 V CB 1.875 33.640 31.823 -0.096 0.000 1.042 69 V HN 0.709 nan 8.190 nan 0.000 0.433 70 P HA 0.409 nan 4.420 nan 0.000 0.279 70 P C 0.023 177.209 177.300 -0.190 0.000 1.252 70 P CA 0.267 63.162 63.100 -0.342 0.000 0.811 70 P CB 1.891 33.124 31.700 -0.777 0.000 1.035 71 T N -2.572 111.905 114.554 -0.129 0.000 3.174 71 T HA 0.134 4.485 4.350 0.001 0.000 0.252 71 T C 0.356 175.028 174.700 -0.048 0.000 0.984 71 T CA 0.089 62.147 62.100 -0.070 0.000 1.113 71 T CB -0.436 68.407 68.868 -0.041 0.000 1.088 71 T HN 0.408 nan 8.240 nan 0.000 0.442 72 E N 1.697 121.877 120.200 -0.033 0.000 2.081 72 E HA 0.305 4.655 4.350 0.001 0.000 0.281 72 E C -0.980 175.629 176.600 0.015 0.000 0.986 72 E CA -0.309 56.088 56.400 -0.004 0.000 0.796 72 E CB 0.777 30.482 29.700 0.008 0.000 1.085 72 E HN 0.483 nan 8.360 nan 0.000 0.398 73 E N 1.887 122.105 120.200 0.031 0.000 2.222 73 E HA 0.423 4.774 4.350 0.001 0.000 0.267 73 E C -0.665 175.974 176.600 0.064 0.000 0.963 73 E CA -0.641 55.808 56.400 0.082 0.000 0.837 73 E CB 1.865 31.618 29.700 0.089 0.000 1.183 73 E HN 0.547 nan 8.360 nan 0.000 0.403 74 S N 1.510 117.253 115.700 0.073 0.000 2.705 74 S HA 0.508 4.979 4.470 0.001 0.000 0.280 74 S C -1.047 173.582 174.600 0.047 0.000 1.174 74 S CA -1.074 57.155 58.200 0.048 0.000 0.823 74 S CB 1.410 64.634 63.200 0.039 0.000 1.162 74 S HN 0.387 nan 8.310 nan 0.000 0.487 75 N N 0.223 118.945 118.700 0.037 0.000 2.269 75 N HA 0.629 5.370 4.740 0.001 0.000 0.304 75 N C -1.540 173.992 175.510 0.038 0.000 1.072 75 N CA -0.412 52.660 53.050 0.038 0.000 0.802 75 N CB 1.934 40.438 38.487 0.027 0.000 1.348 75 N HN 0.789 nan 8.380 nan 0.000 0.484 76 I N 0.304 120.907 120.570 0.056 0.000 2.647 76 I HA 0.386 4.556 4.170 0.001 0.000 0.295 76 I C -0.800 175.365 176.117 0.081 0.000 1.078 76 I CA -0.319 61.017 61.300 0.061 0.000 1.048 76 I CB 1.856 39.893 38.000 0.061 0.000 1.239 76 I HN 0.285 nan 8.210 nan 0.000 0.421 77 T N 8.037 122.624 114.554 0.056 0.000 2.797 77 T HA 0.601 4.951 4.350 0.001 0.000 0.279 77 T C -0.500 174.243 174.700 0.072 0.000 0.991 77 T CA -0.488 61.635 62.100 0.038 0.000 0.979 77 T CB 1.247 70.118 68.868 0.004 0.000 0.943 77 T HN 0.443 nan 8.240 nan 0.000 0.444 78 M N 2.334 121.996 119.600 0.104 0.000 2.464 78 M HA 0.362 4.842 4.480 0.001 0.000 0.308 78 M C -0.332 176.021 176.300 0.088 0.000 1.127 78 M CA -0.837 54.536 55.300 0.122 0.000 0.913 78 M CB 2.553 35.285 32.600 0.219 0.000 1.689 78 M HN 0.410 nan 8.290 nan 0.000 0.445 79 Q N 3.150 122.986 119.800 0.061 0.000 2.286 79 Q HA 0.390 4.731 4.340 0.001 0.000 0.267 79 Q C -0.976 175.061 176.000 0.061 0.000 1.028 79 Q CA 0.263 56.094 55.803 0.047 0.000 0.901 79 Q CB 0.918 29.676 28.738 0.033 0.000 1.183 79 Q HN 0.414 nan 8.270 nan 0.000 0.392 80 I N 3.243 123.852 120.570 0.066 0.000 2.498 80 I HA 0.226 4.396 4.170 0.001 0.000 0.290 80 I C -0.157 176.007 176.117 0.078 0.000 1.032 80 I CA -1.120 60.236 61.300 0.092 0.000 1.073 80 I CB 1.581 39.663 38.000 0.136 0.000 1.251 80 I HN 0.639 nan 8.210 nan 0.000 0.426 81 M N 7.430 127.078 119.600 0.081 0.000 2.188 81 M HA 0.267 4.748 4.480 0.001 0.000 0.354 81 M C -0.540 175.824 176.300 0.106 0.000 1.342 81 M CA 0.614 55.946 55.300 0.054 0.000 1.117 81 M CB -0.019 32.607 32.600 0.044 0.000 1.670 81 M HN 0.412 nan 8.290 nan 0.000 0.466 82 R N 6.650 127.162 120.500 0.021 0.000 2.358 82 R HA 0.532 4.872 4.340 0.001 0.000 0.309 82 R C -1.085 175.185 176.300 -0.049 0.000 1.026 82 R CA -0.491 55.645 56.100 0.060 0.000 0.909 82 R CB 0.349 30.772 30.300 0.205 0.000 1.153 82 R HN 0.728 nan 8.270 nan 0.000 0.515 83 I N 2.283 122.791 120.570 -0.104 0.000 2.428 83 I HA 0.188 4.359 4.170 0.001 0.000 0.289 83 I C 0.366 176.343 176.117 -0.233 0.000 1.019 83 I CA -0.288 60.938 61.300 -0.124 0.000 1.351 83 I CB 1.098 39.036 38.000 -0.103 0.000 1.412 83 I HN 0.380 nan 8.210 nan 0.000 0.513 84 K N 8.073 128.337 120.400 -0.227 0.000 2.579 84 K HA 0.383 4.703 4.320 0.001 0.000 0.225 84 K C -2.531 173.983 176.600 -0.144 0.000 0.992 84 K CA -1.766 54.366 56.287 -0.257 0.000 1.018 84 K CB 1.087 33.364 32.500 -0.372 0.000 1.249 84 K HN 0.180 nan 8.250 nan 0.000 0.489 85 P HA -0.119 nan 4.420 nan 0.000 0.263 85 P C -0.729 176.548 177.300 -0.038 0.000 1.175 85 P CA 0.716 63.738 63.100 -0.129 0.000 0.761 85 P CB 0.223 31.880 31.700 -0.071 0.000 0.794 86 H N -0.347 118.695 119.070 -0.047 0.000 2.899 86 H HA -0.201 4.355 4.556 0.000 0.000 0.282 86 H C 0.652 175.951 175.328 -0.048 0.000 1.198 86 H CA 1.433 57.457 56.048 -0.040 0.000 1.140 86 H CB -1.560 28.184 29.762 -0.030 0.000 1.317 86 H HN 0.589 nan 8.280 nan 0.000 0.375 87 Q N -0.836 118.962 119.800 -0.003 0.000 1.914 87 Q HA 0.460 4.801 4.340 0.001 0.000 0.153 87 Q C 0.661 176.619 176.000 -0.071 0.000 0.517 87 Q CA 0.471 56.253 55.803 -0.035 0.000 0.790 87 Q CB 1.896 30.600 28.738 -0.056 0.000 0.992 87 Q HN 0.379 nan 8.270 nan 0.000 0.318 88 G N 0.226 108.964 108.800 -0.104 0.000 2.466 88 G HA2 0.425 4.385 3.960 0.001 0.000 0.291 88 G HA3 0.425 4.385 3.960 0.001 0.000 0.291 88 G C -2.038 172.812 174.900 -0.085 0.000 1.460 88 G CA -0.712 44.327 45.100 -0.101 0.000 0.791 88 G HN 0.231 nan 8.290 nan 0.000 0.505 89 Q N -0.596 119.192 119.800 -0.020 0.000 2.399 89 Q HA 0.836 5.177 4.340 0.001 0.000 0.276 89 Q C -1.041 175.100 176.000 0.236 0.000 1.098 89 Q CA -1.210 54.651 55.803 0.098 0.000 0.827 89 Q CB 2.927 31.685 28.738 0.033 0.000 1.386 89 Q HN 0.929 nan 8.270 nan 0.000 0.443 90 H N -1.016 118.042 119.070 -0.020 0.000 3.024 90 H HA 0.338 4.895 4.556 0.001 0.000 0.324 90 H C -1.448 173.907 175.328 0.045 0.000 1.347 90 H CA -1.218 54.837 56.048 0.011 0.000 1.182 90 H CB 0.367 30.136 29.762 0.012 0.000 1.889 90 H HN 0.597 nan 8.280 nan 0.000 0.528 91 I N 2.178 122.773 120.570 0.041 0.000 2.322 91 I HA 0.362 4.533 4.170 0.001 0.000 0.292 91 I C 1.114 177.205 176.117 -0.043 0.000 1.060 91 I CA 0.372 61.664 61.300 -0.013 0.000 1.309 91 I CB 0.232 38.248 38.000 0.027 0.000 1.415 91 I HN 0.744 nan 8.210 nan 0.000 0.492 92 G N 5.512 114.249 108.800 -0.105 0.000 2.400 92 G HA2 0.484 4.445 3.960 0.001 0.000 0.333 92 G HA3 0.484 4.445 3.960 0.001 0.000 0.333 92 G C -0.533 174.367 174.900 -0.000 0.000 1.143 92 G CA -0.510 44.559 45.100 -0.051 0.000 0.914 92 G HN 0.577 nan 8.290 nan 0.000 0.480 93 E N 1.150 121.354 120.200 0.008 0.000 2.152 93 E HA 0.256 4.607 4.350 0.001 0.000 0.285 93 E C -0.194 176.385 176.600 -0.035 0.000 1.043 93 E CA 0.176 56.575 56.400 -0.002 0.000 0.839 93 E CB 1.216 30.917 29.700 0.001 0.000 1.069 93 E HN 0.309 nan 8.360 nan 0.000 0.399 94 M N 2.070 121.626 119.600 -0.074 0.000 2.294 94 M HA 0.217 4.697 4.480 0.001 0.000 0.335 94 M C -0.120 175.928 176.300 -0.420 0.000 1.079 94 M CA -0.614 54.550 55.300 -0.228 0.000 0.982 94 M CB 2.076 34.505 32.600 -0.286 0.000 1.651 94 M HN 0.306 nan 8.290 nan 0.000 0.437 95 S N 2.642 118.114 115.700 -0.380 0.000 2.562 95 S HA 0.733 5.204 4.470 0.001 0.000 0.275 95 S C -1.172 173.075 174.600 -0.588 0.000 1.281 95 S CA -0.299 57.715 58.200 -0.310 0.000 1.045 95 S CB 0.421 63.554 63.200 -0.112 0.000 0.962 95 S HN 0.448 nan 8.310 nan 0.000 0.503 96 F N 2.276 122.214 119.950 -0.020 0.000 2.588 96 F HA 0.505 5.033 4.527 0.001 0.000 0.310 96 F C -0.336 175.426 175.800 -0.062 0.000 1.082 96 F CA -1.056 56.889 58.000 -0.091 0.000 0.929 96 F CB 1.530 40.434 39.000 -0.160 0.000 1.254 96 F HN 0.471 nan 8.300 nan 0.000 0.455 97 L N 2.844 124.144 121.223 0.128 0.000 2.331 97 L HA 0.388 4.728 4.340 0.001 0.000 0.278 97 L C -0.509 176.343 176.870 -0.031 0.000 1.106 97 L CA 0.405 55.276 54.840 0.052 0.000 0.824 97 L CB 0.501 42.591 42.059 0.052 0.000 1.142 97 L HN 0.616 nan 8.230 nan 0.000 0.443 98 Q N 3.098 122.888 119.800 -0.018 0.000 2.416 98 Q HA 0.433 4.773 4.340 0.001 0.000 0.279 98 Q C -1.384 174.638 176.000 0.037 0.000 1.101 98 Q CA -0.841 54.912 55.803 -0.083 0.000 0.830 98 Q CB 2.121 30.843 28.738 -0.027 0.000 1.402 98 Q HN 0.680 nan 8.270 nan 0.000 0.445 99 H N 0.672 119.729 119.070 -0.023 0.000 2.481 99 H HA 0.290 4.846 4.556 0.000 0.000 0.333 99 H C -0.020 175.295 175.328 -0.022 0.000 1.066 99 H CA -0.774 55.259 56.048 -0.025 0.000 1.209 99 H CB 1.265 31.002 29.762 -0.042 0.000 1.445 99 H HN 0.503 nan 8.280 nan 0.000 0.488 100 N N 1.547 120.313 118.700 0.110 0.000 2.414 100 N HA 0.053 4.794 4.740 0.001 0.000 0.177 100 N C -0.258 175.278 175.510 0.044 0.000 1.062 100 N CA 0.603 53.689 53.050 0.059 0.000 0.890 100 N CB 0.845 39.358 38.487 0.044 0.000 1.070 100 N HN 0.488 nan 8.380 nan 0.000 0.454 101 K N -0.071 120.346 120.400 0.028 0.000 2.535 101 K HA 0.452 4.772 4.320 0.001 0.000 0.251 101 K C -1.524 175.062 176.600 -0.023 0.000 0.942 101 K CA -0.468 55.827 56.287 0.014 0.000 0.798 101 K CB 2.042 34.549 32.500 0.013 0.000 1.267 101 K HN -0.079 nan 8.250 nan 0.000 0.434 102 c N 1.392 119.980 118.600 -0.020 0.000 2.562 102 c HA 0.634 5.205 4.570 0.001 0.000 0.332 102 c C -0.463 173.599 174.090 -0.048 0.000 1.201 102 c CA -0.713 55.579 56.329 -0.062 0.000 1.803 102 c CB 1.392 43.857 42.510 -0.076 0.000 2.328 102 c HN 0.842 nan 8.230 nan 0.000 0.500 103 E N -0.439 119.719 120.200 -0.069 0.000 2.366 103 E HA 0.410 4.760 4.350 0.001 0.000 0.278 103 E C -1.582 174.977 176.600 -0.068 0.000 0.923 103 E CA -0.443 55.930 56.400 -0.044 0.000 0.761 103 E CB 1.766 31.455 29.700 -0.018 0.000 1.231 103 E HN 0.763 nan 8.360 nan 0.000 0.443 104 c N 3.002 121.574 118.600 -0.048 0.000 2.415 104 c HA 0.542 5.113 4.570 0.001 0.000 0.369 104 c C 0.097 174.178 174.090 -0.013 0.000 1.279 104 c CA -0.421 55.881 56.329 -0.046 0.000 1.886 104 c CB -0.572 41.930 42.510 -0.014 0.000 2.468 104 c HN 0.447 nan 8.230 nan 0.000 0.553 105 R N 2.616 123.102 120.500 -0.023 0.000 2.836 105 R HA 0.519 4.859 4.340 0.001 0.000 0.269 105 R C -2.998 173.296 176.300 -0.010 0.000 1.010 105 R CA -1.689 54.403 56.100 -0.014 0.000 0.930 105 R CB 1.672 31.958 30.300 -0.024 0.000 1.218 105 R HN 0.314 nan 8.270 nan 0.000 0.473 106 P HA 0.215 nan 4.420 nan 0.000 0.275 106 P C -0.411 176.885 177.300 -0.007 0.000 1.228 106 P CA -0.327 62.772 63.100 -0.002 0.000 0.786 106 P CB 0.773 32.474 31.700 0.002 0.000 0.927 107 K N 0.000 120.397 120.400 -0.005 0.000 2.780 107 K HA 0.000 4.320 4.320 0.001 0.000 0.191 107 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 107 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543