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 3f1z_1_I DATA FIRST_RESID 39 DATA SEQUENCE DDAVASXQTY SVAQFLQPFT LNPAKASSDY LGKWVKVRGV IVDIRRKSGI DATA SEQUENCE AGSYYFIVTX RDEQNKTDKR LTFNFGSHNS ADVEALSNGS VATIVGQVHQ DATA SEQUENCE VQDSTIPTLQ NPKVVK 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 39 D HA 0.000 nan 4.640 nan 0.000 0.175 39 D C 0.000 176.278 176.300 -0.037 0.000 2.045 39 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 39 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 40 D N 0.152 120.532 120.400 -0.034 0.000 2.178 40 D HA 0.360 4.999 4.640 -0.000 0.000 0.202 40 D C 2.253 178.536 176.300 -0.028 0.000 0.974 40 D CA 3.096 57.080 54.000 -0.026 0.000 0.841 40 D CB -0.547 nan 40.800 nan 0.000 0.953 40 D HN 1.099 nan 8.370 nan 0.000 0.478 41 A N -0.142 122.653 122.820 -0.042 0.000 1.968 41 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 41 A C 2.559 180.119 177.584 -0.041 0.000 1.169 41 A CA 1.467 53.477 52.037 -0.045 0.000 0.638 41 A CB -0.183 18.773 19.000 -0.072 0.000 0.812 41 A HN 0.411 nan 8.150 nan 0.000 0.446 42 V N -0.148 119.736 119.914 -0.050 0.000 2.358 42 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 42 V C 3.024 179.113 176.094 -0.009 0.000 1.047 42 V CA 1.747 64.027 62.300 -0.033 0.000 1.035 42 V CB -1.045 30.752 31.823 -0.043 0.000 0.658 42 V HN 0.584 nan 8.190 nan 0.000 0.452 43 A N 0.547 123.359 122.820 -0.012 0.000 1.933 43 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 43 A C 1.833 179.418 177.584 0.001 0.000 1.175 43 A CA 1.486 53.521 52.037 -0.005 0.000 0.628 43 A CB -0.526 18.469 19.000 -0.008 0.000 0.814 43 A HN 0.665 nan 8.150 nan 0.000 0.444 47 T N 2.382 116.932 114.554 -0.007 0.000 2.756 47 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 47 T C -1.092 173.649 174.700 0.069 0.000 0.985 47 T CA -0.295 61.843 62.100 0.064 0.000 0.955 47 T CB -0.012 68.891 68.868 0.058 0.000 0.930 47 T HN 0.328 nan 8.240 nan 0.000 0.451 48 Y N 1.988 122.334 120.300 0.077 0.000 2.301 48 Y HA 0.413 4.963 4.550 -0.000 0.000 0.325 48 Y C 1.448 177.406 175.900 0.097 0.000 1.203 48 Y CA -0.576 57.589 58.100 0.108 0.000 1.255 48 Y CB 0.840 39.391 38.460 0.151 0.000 1.232 48 Y HN 0.685 nan 8.280 nan 0.000 0.501 49 S N 0.019 115.884 115.700 0.274 0.000 2.655 49 S HA 0.216 4.686 4.470 -0.000 0.000 0.265 49 S C 0.851 175.590 174.600 0.232 0.000 1.240 49 S CA -0.670 57.649 58.200 0.197 0.000 0.986 49 S CB 0.914 64.201 63.200 0.144 0.000 0.985 49 S HN 0.452 nan 8.310 nan 0.000 0.562 50 V N 1.439 121.457 119.914 0.173 0.000 2.358 50 V HA -0.092 4.027 4.120 -0.000 0.000 0.246 50 V C 3.010 179.199 176.094 0.160 0.000 1.047 50 V CA 2.177 64.578 62.300 0.169 0.000 1.035 50 V CB -1.840 30.054 31.823 0.120 0.000 0.658 50 V HN 0.995 nan 8.190 nan 0.000 0.452 51 A N -0.559 122.339 122.820 0.129 0.000 1.873 51 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 51 A C 2.181 179.850 177.584 0.141 0.000 1.193 51 A CA 2.299 54.400 52.037 0.107 0.000 0.629 51 A CB -0.616 18.437 19.000 0.088 0.000 0.826 51 A HN 0.619 nan 8.150 nan 0.000 0.447 52 Q N -1.975 117.946 119.800 0.201 0.000 2.061 52 Q HA -0.205 4.134 4.340 -0.000 0.000 0.204 52 Q C 1.971 178.184 176.000 0.355 0.000 0.984 52 Q CA 1.812 57.782 55.803 0.277 0.000 0.846 52 Q CB -0.348 28.591 28.738 0.334 0.000 0.902 52 Q HN 0.741 nan 8.270 nan 0.000 0.421 53 F N 0.844 120.903 119.950 0.183 0.000 2.234 53 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 53 F C 1.582 177.379 175.800 -0.005 0.000 1.087 53 F CA 1.103 59.054 58.000 -0.081 0.000 1.340 53 F CB 0.031 38.818 39.000 -0.355 0.000 1.031 53 F HN -0.034 nan 8.300 nan 0.000 0.500 54 L N -0.431 120.705 121.223 -0.145 0.000 2.418 54 L HA -0.082 4.258 4.340 -0.000 0.000 0.218 54 L C 2.283 179.149 176.870 -0.006 0.000 1.125 54 L CA 0.482 55.221 54.840 -0.169 0.000 0.835 54 L CB -0.683 41.319 42.059 -0.094 0.000 0.953 54 L HN 0.160 nan 8.230 nan 0.000 0.454 55 Q N 1.131 120.943 119.800 0.021 0.000 2.062 55 Q HA -0.195 4.145 4.340 -0.000 0.000 0.209 55 Q C -0.629 175.378 176.000 0.011 0.000 0.996 55 Q CA 2.342 58.168 55.803 0.038 0.000 0.859 55 Q CB -1.061 27.719 28.738 0.071 0.000 0.920 55 Q HN 0.267 nan 8.270 nan 0.000 0.415 56 P HA -0.095 nan 4.420 nan 0.000 0.220 56 P C 0.497 177.655 177.300 -0.237 0.000 1.148 56 P CA 1.094 64.117 63.100 -0.129 0.000 0.803 56 P CB -0.112 31.500 31.700 -0.145 0.000 0.782 57 F N -0.709 119.140 119.950 -0.168 0.000 2.259 57 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 57 F C 2.308 178.046 175.800 -0.104 0.000 1.088 57 F CA 1.313 59.216 58.000 -0.161 0.000 1.358 57 F CB -1.551 37.295 39.000 -0.257 0.000 1.040 57 F HN -0.128 nan 8.300 nan 0.000 0.505 58 T N 0.503 115.101 114.554 0.074 0.000 2.821 58 T HA -0.164 4.185 4.350 -0.000 0.000 0.267 58 T C 1.968 176.672 174.700 0.007 0.000 1.046 58 T CA 1.138 63.258 62.100 0.033 0.000 1.139 58 T CB -0.406 68.476 68.868 0.024 0.000 0.871 58 T HN 0.096 nan 8.240 nan 0.000 0.454 59 L N 0.793 122.007 121.223 -0.015 0.000 2.044 59 L HA 0.240 4.580 4.340 -0.000 0.000 0.205 59 L C 0.438 177.287 176.870 -0.034 0.000 1.075 59 L CA 1.402 56.227 54.840 -0.025 0.000 0.747 59 L CB 0.007 42.045 42.059 -0.035 0.000 0.903 59 L HN 0.144 nan 8.230 nan 0.000 0.435 60 N N -1.577 117.087 118.700 -0.060 0.000 2.976 60 N HA 0.149 4.889 4.740 -0.000 0.000 0.249 60 N C -2.491 172.963 175.510 -0.094 0.000 1.258 60 N CA -1.005 52.010 53.050 -0.059 0.000 0.864 60 N CB 1.256 39.707 38.487 -0.061 0.000 1.551 60 N HN -0.144 nan 8.380 nan 0.000 0.607 61 P HA 0.001 nan 4.420 nan 0.000 0.223 61 P C 1.020 178.313 177.300 -0.011 0.000 1.151 61 P CA 0.715 63.829 63.100 0.022 0.000 0.787 61 P CB 0.394 32.179 31.700 0.142 0.000 0.788 62 A N 0.704 123.511 122.820 -0.021 0.000 1.873 62 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 62 A C 2.380 179.932 177.584 -0.054 0.000 1.186 62 A CA 2.130 54.156 52.037 -0.019 0.000 0.616 62 A CB -1.052 17.939 19.000 -0.016 0.000 0.823 62 A HN 0.095 nan 8.150 nan 0.000 0.442 63 K N 0.326 120.675 120.400 -0.085 0.000 2.002 63 K HA -0.020 4.300 4.320 -0.000 0.000 0.209 63 K C 2.013 178.510 176.600 -0.171 0.000 1.048 63 K CA 1.885 58.107 56.287 -0.109 0.000 0.930 63 K CB -0.628 31.808 32.500 -0.106 0.000 0.714 63 K HN 0.292 nan 8.250 nan 0.000 0.438 64 A N -0.024 122.607 122.820 -0.314 0.000 1.877 64 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 64 A C 2.355 179.739 177.584 -0.333 0.000 1.186 64 A CA 2.267 53.965 52.037 -0.564 0.000 0.620 64 A CB -1.269 16.864 19.000 -1.444 0.000 0.822 64 A HN 0.481 nan 8.150 nan 0.000 0.443 65 S N -0.705 114.898 115.700 -0.161 0.000 2.383 65 S HA -0.154 4.315 4.470 -0.000 0.000 0.229 65 S C 2.293 176.937 174.600 0.073 0.000 1.030 65 S CA 2.005 60.279 58.200 0.123 0.000 1.002 65 S CB -0.412 62.881 63.200 0.156 0.000 0.829 65 S HN 0.639 nan 8.310 nan 0.000 0.467 66 S N 0.401 116.101 115.700 -0.001 0.000 2.406 66 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 66 S C 1.419 176.001 174.600 -0.030 0.000 1.020 66 S CA 1.282 59.475 58.200 -0.011 0.000 0.965 66 S CB -0.558 62.624 63.200 -0.030 0.000 0.798 66 S HN 0.590 nan 8.310 nan 0.000 0.488 67 D N -0.109 120.247 120.400 -0.073 0.000 2.149 67 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 67 D C 0.944 177.138 176.300 -0.177 0.000 0.972 67 D CA 1.058 54.963 54.000 -0.158 0.000 0.835 67 D CB -0.244 40.396 40.800 -0.267 0.000 0.966 67 D HN 0.530 nan 8.370 nan 0.000 0.476 68 Y N 0.236 120.534 120.300 -0.004 0.000 2.457 68 Y HA 0.168 4.718 4.550 -0.000 0.000 0.263 68 Y C 0.609 176.544 175.900 0.059 0.000 1.164 68 Y CA -0.691 57.451 58.100 0.071 0.000 1.274 68 Y CB 0.105 38.666 38.460 0.168 0.000 1.097 68 Y HN -0.123 nan 8.280 nan 0.000 0.523 69 L N 0.852 122.166 121.223 0.152 0.000 2.667 69 L HA 0.158 4.498 4.340 -0.000 0.000 0.278 69 L C 1.306 178.199 176.870 0.038 0.000 1.217 69 L CA 1.269 56.158 54.840 0.082 0.000 0.935 69 L CB -0.133 41.944 42.059 0.031 0.000 1.193 69 L HN 0.524 nan 8.230 nan 0.000 0.493 70 G N 2.777 111.577 108.800 0.001 0.000 2.205 70 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 70 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 70 G C 0.665 175.497 174.900 -0.114 0.000 0.980 70 G CA 0.548 45.606 45.100 -0.069 0.000 0.632 70 G HN 0.625 nan 8.290 nan 0.000 0.533 71 K N -0.852 119.542 120.400 -0.010 0.000 2.107 71 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 71 K C -0.441 176.125 176.600 -0.056 0.000 1.012 71 K CA -0.560 55.772 56.287 0.075 0.000 0.920 71 K CB 0.607 33.249 32.500 0.237 0.000 1.033 71 K HN 0.209 nan 8.250 nan 0.000 0.478 72 W N 1.192 122.581 121.300 0.148 0.000 2.606 72 W HA 0.439 5.098 4.660 -0.001 0.000 0.332 72 W C -0.712 175.871 176.519 0.106 0.000 1.052 72 W CA -0.664 56.736 57.345 0.092 0.000 1.223 72 W CB 1.444 30.949 29.460 0.075 0.000 1.383 72 W HN 0.190 nan 8.180 nan 0.000 0.524 73 V N 0.100 120.148 119.914 0.223 0.000 2.876 73 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 73 V C -0.970 175.175 176.094 0.085 0.000 1.085 73 V CA -1.763 60.593 62.300 0.093 0.000 0.945 73 V CB 1.801 33.360 31.823 -0.440 0.000 1.017 73 V HN 0.552 nan 8.190 nan 0.000 0.428 74 K N 2.853 123.362 120.400 0.182 0.000 2.367 74 K HA 0.747 5.067 4.320 -0.000 0.000 0.263 74 K C -1.489 175.205 176.600 0.157 0.000 1.000 74 K CA -0.500 55.875 56.287 0.147 0.000 0.891 74 K CB 1.664 34.246 32.500 0.138 0.000 1.117 74 K HN 0.759 nan 8.250 nan 0.000 0.443 75 V N 4.509 124.483 119.914 0.101 0.000 2.495 75 V HA 0.468 4.588 4.120 -0.000 0.000 0.298 75 V C -0.222 175.948 176.094 0.126 0.000 1.031 75 V CA -0.966 61.403 62.300 0.115 0.000 0.871 75 V CB 1.513 33.363 31.823 0.046 0.000 0.988 75 V HN 0.738 nan 8.190 nan 0.000 0.432 76 R N 2.173 122.747 120.500 0.123 0.000 2.460 76 R HA 0.772 5.112 4.340 -0.000 0.000 0.303 76 R C -0.076 176.281 176.300 0.094 0.000 0.968 76 R CA 0.071 56.223 56.100 0.088 0.000 0.889 76 R CB 1.778 32.122 30.300 0.074 0.000 1.123 76 R HN 1.021 nan 8.270 nan 0.000 0.455 77 G N 1.221 110.065 108.800 0.073 0.000 2.488 77 G HA2 0.269 4.229 3.960 -0.000 0.000 0.301 77 G HA3 0.269 4.229 3.960 -0.000 0.000 0.301 77 G C -1.780 173.150 174.900 0.050 0.000 1.339 77 G CA -0.619 44.525 45.100 0.074 0.000 0.803 77 G HN 0.409 nan 8.290 nan 0.000 0.482 78 V N 1.697 121.641 119.914 0.049 0.000 2.383 78 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 78 V C 0.221 176.339 176.094 0.039 0.000 1.036 78 V CA -0.821 61.499 62.300 0.032 0.000 0.889 78 V CB 1.179 33.019 31.823 0.028 0.000 0.985 78 V HN 0.506 nan 8.190 nan 0.000 0.459 79 I N 6.199 126.782 120.570 0.022 0.000 2.618 79 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 79 I C 1.068 177.199 176.117 0.024 0.000 1.146 79 I CA 0.613 61.929 61.300 0.025 0.000 1.425 79 I CB 1.211 39.206 38.000 -0.009 0.000 1.383 79 I HN 0.596 nan 8.210 nan 0.000 0.562 80 V N 1.391 121.328 119.914 0.038 0.000 3.556 80 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 80 V C 0.077 176.189 176.094 0.030 0.000 1.422 80 V CA 0.020 62.338 62.300 0.031 0.000 1.038 80 V CB 0.360 32.204 31.823 0.034 0.000 0.850 80 V HN 0.762 nan 8.190 nan 0.000 0.437 81 D N -0.549 119.875 120.400 0.040 0.000 2.878 81 D HA 0.595 5.235 4.640 -0.000 0.000 0.211 81 D C -1.389 174.940 176.300 0.048 0.000 1.271 81 D CA -0.266 53.758 54.000 0.039 0.000 0.845 81 D CB 2.074 42.902 40.800 0.046 0.000 1.679 81 D HN 0.237 nan 8.370 nan 0.000 0.536 82 I N 2.849 123.437 120.570 0.031 0.000 2.545 82 I HA 0.605 4.775 4.170 -0.000 0.000 0.292 82 I C -0.539 175.612 176.117 0.056 0.000 1.040 82 I CA -0.809 60.509 61.300 0.030 0.000 1.068 82 I CB 2.140 40.121 38.000 -0.032 0.000 1.251 82 I HN 0.260 nan 8.210 nan 0.000 0.424 83 R N 4.500 125.067 120.500 0.111 0.000 2.560 83 R HA 0.375 4.715 4.340 -0.000 0.000 0.267 83 R C -1.346 175.038 176.300 0.140 0.000 1.150 83 R CA -0.801 55.357 56.100 0.097 0.000 0.997 83 R CB 2.024 32.357 30.300 0.055 0.000 1.250 83 R HN 0.685 nan 8.270 nan 0.000 0.433 84 R N 3.376 123.931 120.500 0.092 0.000 2.308 84 R HA 0.328 4.668 4.340 -0.000 0.000 0.305 84 R C -0.878 175.270 176.300 -0.254 0.000 1.053 84 R CA -0.308 55.736 56.100 -0.094 0.000 0.957 84 R CB 0.851 31.112 30.300 -0.066 0.000 1.022 84 R HN 0.366 nan 8.270 nan 0.000 0.461 85 K N 2.093 122.194 120.400 -0.499 0.000 2.371 85 K HA 0.268 4.588 4.320 -0.000 0.000 0.251 85 K C -0.874 175.475 176.600 -0.419 0.000 0.934 85 K CA -0.759 55.211 56.287 -0.529 0.000 0.798 85 K CB 2.348 34.325 32.500 -0.872 0.000 1.204 85 K HN 0.627 nan 8.250 nan 0.000 0.427 86 S N 0.596 116.191 115.700 -0.175 0.000 2.549 86 S HA 0.321 4.791 4.470 -0.000 0.000 0.279 86 S C 0.432 175.089 174.600 0.096 0.000 1.321 86 S CA -0.470 57.713 58.200 -0.027 0.000 1.054 86 S CB 1.009 64.206 63.200 -0.004 0.000 0.899 86 S HN 0.705 nan 8.310 nan 0.000 0.497 87 G N 1.329 110.229 108.800 0.167 0.000 2.601 87 G HA2 0.686 4.646 3.960 -0.000 0.000 0.317 87 G HA3 0.686 4.646 3.960 -0.000 0.000 0.317 87 G C -0.397 174.577 174.900 0.123 0.000 1.246 87 G CA -0.979 44.261 45.100 0.232 0.000 1.012 87 G HN 0.649 nan 8.290 nan 0.000 0.494 88 I N 0.290 120.914 120.570 0.089 0.000 2.834 88 I HA 0.404 4.574 4.170 -0.000 0.000 0.305 88 I C 1.223 177.365 176.117 0.041 0.000 1.008 88 I CA -0.006 61.325 61.300 0.051 0.000 1.273 88 I CB 1.450 39.467 38.000 0.029 0.000 1.432 88 I HN 0.797 nan 8.210 nan 0.000 0.557 89 A N 4.185 127.024 122.820 0.032 0.000 2.466 89 A HA -0.081 4.239 4.320 -0.000 0.000 0.295 89 A C 1.328 178.932 177.584 0.034 0.000 1.465 89 A CA 0.773 52.826 52.037 0.026 0.000 0.744 89 A CB -2.002 17.008 19.000 0.016 0.000 1.098 89 A HN 1.889 nan 8.150 nan 0.000 0.402 90 G N -1.561 107.265 108.800 0.044 0.000 2.175 90 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.265 90 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.265 90 G C 0.769 175.717 174.900 0.081 0.000 0.979 90 G CA 1.579 46.713 45.100 0.056 0.000 0.663 90 G HN 2.652 nan 8.290 nan 0.000 0.533 91 S N -0.551 115.196 115.700 0.078 0.000 2.745 91 S HA 0.896 5.366 4.470 -0.000 0.000 0.292 91 S C -0.269 174.426 174.600 0.157 0.000 1.133 91 S CA -0.115 58.129 58.200 0.073 0.000 0.998 91 S CB 1.965 65.178 63.200 0.022 0.000 1.087 91 S HN 1.609 nan 8.310 nan 0.000 0.551 92 Y N -1.750 118.564 120.300 0.023 0.000 2.638 92 Y HA 0.844 5.394 4.550 -0.000 0.000 0.339 92 Y C -0.927 174.958 175.900 -0.025 0.000 1.084 92 Y CA -1.680 56.381 58.100 -0.064 0.000 1.068 92 Y CB 0.759 39.096 38.460 -0.205 0.000 1.294 92 Y HN 0.975 nan 8.280 nan 0.000 0.480 93 Y N -0.983 119.210 120.300 -0.179 0.000 2.705 93 Y HA 0.829 5.379 4.550 -0.000 0.000 0.332 93 Y C -2.470 173.215 175.900 -0.359 0.000 1.221 93 Y CA -2.663 55.287 58.100 -0.250 0.000 1.059 93 Y CB 1.223 39.654 38.460 -0.048 0.000 1.298 93 Y HN 0.534 nan 8.280 nan 0.000 0.459 94 F N 1.807 121.907 119.950 0.249 0.000 2.563 94 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 94 F C -0.807 175.179 175.800 0.309 0.000 1.076 94 F CA -1.094 56.989 58.000 0.138 0.000 0.921 94 F CB 1.916 40.983 39.000 0.111 0.000 1.209 94 F HN 0.232 nan 8.300 nan 0.000 0.462 95 I N 3.467 124.263 120.570 0.376 0.000 2.362 95 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 95 I C -0.607 175.690 176.117 0.299 0.000 0.994 95 I CA -0.796 60.714 61.300 0.350 0.000 1.158 95 I CB 1.423 39.569 38.000 0.242 0.000 1.315 95 I HN 0.246 nan 8.210 nan 0.000 0.451 96 V N 6.662 126.798 119.914 0.370 0.000 2.409 96 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 96 V C 0.363 176.649 176.094 0.320 0.000 1.020 96 V CA -0.293 62.180 62.300 0.288 0.000 0.848 96 V CB 1.980 33.988 31.823 0.309 0.000 0.990 96 V HN 0.837 nan 8.190 nan 0.000 0.430 100 D N 0.716 121.155 120.400 0.064 0.000 2.458 100 D HA -0.025 4.614 4.640 -0.000 0.000 0.243 100 D C 0.820 177.154 176.300 0.056 0.000 1.146 100 D CA 0.286 54.327 54.000 0.068 0.000 0.877 100 D CB 1.203 42.041 40.800 0.063 0.000 1.176 100 D HN 0.607 nan 8.370 nan 0.000 0.461 101 E N 1.935 122.170 120.200 0.058 0.000 2.130 101 E HA -0.230 4.119 4.350 -0.000 0.000 0.196 101 E C 0.425 177.047 176.600 0.038 0.000 0.998 101 E CA 1.098 57.525 56.400 0.046 0.000 0.806 101 E CB 0.226 29.953 29.700 0.046 0.000 0.738 101 E HN 0.601 nan 8.360 nan 0.000 0.459 102 Q N 0.159 119.983 119.800 0.040 0.000 2.211 102 Q HA 0.133 4.473 4.340 -0.000 0.000 0.301 102 Q C -0.578 175.441 176.000 0.033 0.000 0.884 102 Q CA -0.296 55.526 55.803 0.033 0.000 1.115 102 Q CB 0.728 29.485 28.738 0.032 0.000 1.217 102 Q HN 0.221 nan 8.270 nan 0.000 0.451 103 N N 0.708 119.429 118.700 0.034 0.000 2.677 103 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 103 N C 0.940 176.469 175.510 0.032 0.000 1.073 103 N CA 1.566 54.636 53.050 0.032 0.000 0.737 103 N CB -1.073 37.430 38.487 0.025 0.000 0.999 103 N HN 0.594 nan 8.380 nan 0.000 0.543 104 K N -0.471 119.951 120.400 0.038 0.000 2.504 104 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 104 K C 1.126 177.748 176.600 0.037 0.000 1.036 104 K CA 1.511 57.820 56.287 0.038 0.000 0.984 104 K CB 0.363 32.890 32.500 0.044 0.000 0.788 104 K HN 0.408 nan 8.250 nan 0.000 0.488 105 T N -2.814 111.761 114.554 0.036 0.000 2.900 105 T HA 0.456 4.805 4.350 -0.000 0.000 0.303 105 T C 0.397 175.113 174.700 0.026 0.000 1.142 105 T CA 0.550 62.669 62.100 0.031 0.000 1.007 105 T CB 1.716 70.604 68.868 0.033 0.000 1.156 105 T HN 0.284 nan 8.240 nan 0.000 0.490 106 D N 2.424 122.836 120.400 0.019 0.000 2.348 106 D HA 0.219 4.859 4.640 -0.000 0.000 0.211 106 D C 0.718 177.026 176.300 0.013 0.000 0.998 106 D CA 0.463 54.473 54.000 0.016 0.000 0.873 106 D CB -0.011 40.797 40.800 0.013 0.000 0.925 106 D HN 0.557 nan 8.370 nan 0.000 0.524 107 K N 0.770 121.176 120.400 0.010 0.000 2.237 107 K HA 0.463 4.783 4.320 -0.000 0.000 0.270 107 K C -0.028 176.574 176.600 0.004 0.000 1.015 107 K CA -0.511 55.776 56.287 -0.001 0.000 0.949 107 K CB 1.123 33.614 32.500 -0.014 0.000 0.976 107 K HN 0.109 nan 8.250 nan 0.000 0.472 108 R N 1.619 122.117 120.500 -0.003 0.000 2.604 108 R HA 0.397 4.736 4.340 -0.000 0.000 0.287 108 R C -0.634 175.653 176.300 -0.022 0.000 0.970 108 R CA -1.150 54.955 56.100 0.007 0.000 0.946 108 R CB 0.615 30.925 30.300 0.016 0.000 1.127 108 R HN 0.367 nan 8.270 nan 0.000 0.473 109 L N 1.145 122.362 121.223 -0.009 0.000 2.307 109 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 109 L C -0.251 176.561 176.870 -0.097 0.000 1.023 109 L CA 0.011 54.793 54.840 -0.096 0.000 0.810 109 L CB 1.740 43.745 42.059 -0.090 0.000 1.231 109 L HN 0.825 nan 8.230 nan 0.000 0.423 110 T N 0.967 115.402 114.554 -0.200 0.000 2.918 110 T HA 0.730 5.080 4.350 -0.000 0.000 0.286 110 T C -0.513 173.995 174.700 -0.320 0.000 1.026 110 T CA -0.486 61.561 62.100 -0.088 0.000 1.031 110 T CB 1.136 69.996 68.868 -0.014 0.000 1.046 110 T HN 0.267 nan 8.240 nan 0.000 0.479 111 F N 1.191 121.149 119.950 0.014 0.000 2.551 111 F HA 0.552 5.079 4.527 -0.000 0.000 0.316 111 F C 0.166 175.972 175.800 0.010 0.000 1.089 111 F CA -1.070 56.892 58.000 -0.064 0.000 0.915 111 F CB 2.163 41.138 39.000 -0.042 0.000 1.186 111 F HN 0.583 nan 8.300 nan 0.000 0.456 112 N N 2.813 121.546 118.700 0.054 0.000 2.479 112 N HA 0.338 5.078 4.740 -0.000 0.000 0.261 112 N C -1.761 173.775 175.510 0.044 0.000 0.979 112 N CA -0.363 52.767 53.050 0.133 0.000 0.930 112 N CB 0.422 38.906 38.487 -0.005 0.000 1.172 112 N HN 0.325 nan 8.380 nan 0.000 0.499 113 F N 1.144 121.251 119.950 0.261 0.000 2.415 113 F HA 0.496 5.023 4.527 -0.000 0.000 0.348 113 F C 1.571 177.525 175.800 0.256 0.000 1.119 113 F CA -0.501 57.624 58.000 0.207 0.000 1.069 113 F CB 1.427 40.544 39.000 0.194 0.000 1.124 113 F HN 0.388 nan 8.300 nan 0.000 0.472 114 G N 0.821 109.779 108.800 0.264 0.000 2.634 114 G HA2 0.256 4.216 3.960 -0.000 0.000 0.255 114 G HA3 0.256 4.216 3.960 -0.000 0.000 0.255 114 G C 0.868 175.868 174.900 0.166 0.000 1.205 114 G CA -0.053 45.184 45.100 0.227 0.000 0.884 114 G HN 0.747 nan 8.290 nan 0.000 0.549 115 S N -0.638 115.070 115.700 0.014 0.000 2.400 115 S HA -0.256 4.214 4.470 -0.000 0.000 0.232 115 S C 1.872 176.530 174.600 0.098 0.000 1.025 115 S CA 1.989 60.083 58.200 -0.176 0.000 0.993 115 S CB -0.775 61.938 63.200 -0.812 0.000 0.808 115 S HN 0.930 nan 8.310 nan 0.000 0.478 116 H N 0.188 119.297 119.070 0.064 0.000 2.545 116 H HA 0.247 4.803 4.556 -0.000 0.000 0.282 116 H C 1.337 176.740 175.328 0.125 0.000 1.020 116 H CA 1.063 57.164 56.048 0.088 0.000 1.243 116 H CB -0.307 29.493 29.762 0.064 0.000 1.377 116 H HN 0.373 nan 8.280 nan 0.000 0.581 117 N N 0.432 119.002 118.700 -0.217 0.000 2.401 117 N HA 0.009 4.749 4.740 -0.000 0.000 0.264 117 N C 0.928 176.387 175.510 -0.084 0.000 1.238 117 N CA 0.482 53.456 53.050 -0.126 0.000 0.889 117 N CB 0.270 38.680 38.487 -0.128 0.000 1.196 117 N HN 0.476 nan 8.380 nan 0.000 0.511 118 S N -1.143 114.558 115.700 0.003 0.000 2.399 118 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 118 S C 2.060 176.500 174.600 -0.265 0.000 1.022 118 S CA 0.904 59.013 58.200 -0.152 0.000 0.983 118 S CB -0.225 63.098 63.200 0.205 0.000 0.803 118 S HN 0.263 nan 8.310 nan 0.000 0.480 119 A N 2.333 125.072 122.820 -0.135 0.000 1.908 119 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 119 A C 1.946 179.410 177.584 -0.201 0.000 1.181 119 A CA 1.825 53.782 52.037 -0.133 0.000 0.627 119 A CB -0.999 17.962 19.000 -0.065 0.000 0.818 119 A HN 0.477 nan 8.150 nan 0.000 0.445 120 D N -0.407 119.857 120.400 -0.226 0.000 2.097 120 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 120 D C 2.017 178.046 176.300 -0.451 0.000 0.989 120 D CA 1.484 55.320 54.000 -0.273 0.000 0.827 120 D CB -0.359 40.318 40.800 -0.206 0.000 0.966 120 D HN 0.202 nan 8.370 nan 0.000 0.456 121 V N 0.792 120.294 119.914 -0.686 0.000 2.427 121 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 121 V C 2.007 177.788 176.094 -0.522 0.000 1.051 121 V CA 1.477 63.295 62.300 -0.804 0.000 1.048 121 V CB -0.456 30.653 31.823 -1.190 0.000 0.666 121 V HN 0.221 nan 8.190 nan 0.000 0.456 122 E N 0.056 120.001 120.200 -0.426 0.000 2.418 122 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 122 E C 2.105 178.589 176.600 -0.194 0.000 1.026 122 E CA 0.909 57.147 56.400 -0.269 0.000 0.862 122 E CB -0.122 29.459 29.700 -0.199 0.000 0.799 122 E HN 0.630 nan 8.360 nan 0.000 0.518 123 A N 0.510 123.208 122.820 -0.204 0.000 2.095 123 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 123 A C 1.088 178.585 177.584 -0.145 0.000 1.162 123 A CA -0.057 51.890 52.037 -0.149 0.000 0.753 123 A CB 0.061 18.981 19.000 -0.134 0.000 0.840 123 A HN 0.044 nan 8.150 nan 0.000 0.468 124 L N -0.208 120.902 121.223 -0.188 0.000 2.474 124 L HA 0.324 4.664 4.340 -0.000 0.000 0.259 124 L C 0.507 177.305 176.870 -0.120 0.000 1.232 124 L CA -0.042 54.702 54.840 -0.160 0.000 0.821 124 L CB 0.799 42.732 42.059 -0.209 0.000 1.108 124 L HN 0.207 nan 8.230 nan 0.000 0.495 125 S N 0.627 116.273 115.700 -0.089 0.000 2.614 125 S HA 0.309 4.779 4.470 -0.000 0.000 0.275 125 S C -0.765 173.809 174.600 -0.044 0.000 1.161 125 S CA -0.934 57.228 58.200 -0.064 0.000 0.969 125 S CB 0.822 63.990 63.200 -0.054 0.000 1.059 125 S HN 0.553 nan 8.310 nan 0.000 0.482 126 N N 2.297 120.976 118.700 -0.035 0.000 2.411 126 N HA 0.239 4.979 4.740 -0.000 0.000 0.261 126 N C 1.252 176.755 175.510 -0.013 0.000 1.248 126 N CA 1.830 54.870 53.050 -0.018 0.000 0.885 126 N CB 0.823 39.304 38.487 -0.011 0.000 1.062 126 N HN 1.142 nan 8.380 nan 0.000 0.471 127 G N 0.730 109.526 108.800 -0.006 0.000 2.194 127 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 127 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 127 G C -0.115 174.782 174.900 -0.005 0.000 0.987 127 G CA 0.038 45.136 45.100 -0.003 0.000 0.635 127 G HN 0.571 nan 8.290 nan 0.000 0.520 128 S N -0.349 115.344 115.700 -0.012 0.000 2.549 128 S HA 0.681 5.151 4.470 -0.000 0.000 0.297 128 S C 0.462 175.054 174.600 -0.012 0.000 1.115 128 S CA -0.502 57.690 58.200 -0.015 0.000 1.059 128 S CB 2.497 65.681 63.200 -0.026 0.000 1.046 128 S HN 0.679 nan 8.310 nan 0.000 0.506 129 V N 2.065 121.974 119.914 -0.008 0.000 2.637 129 V HA 0.557 4.677 4.120 -0.000 0.000 0.296 129 V C 0.450 176.533 176.094 -0.018 0.000 1.046 129 V CA 0.083 62.381 62.300 -0.004 0.000 1.066 129 V CB 0.557 32.381 31.823 0.003 0.000 0.968 129 V HN 1.009 nan 8.190 nan 0.000 0.483 130 A N 3.669 126.478 122.820 -0.020 0.000 2.539 130 A HA 0.823 5.142 4.320 -0.000 0.000 0.296 130 A C -0.424 177.140 177.584 -0.032 0.000 1.073 130 A CA -0.591 51.420 52.037 -0.043 0.000 0.700 130 A CB 2.056 21.009 19.000 -0.080 0.000 1.296 130 A HN 0.664 nan 8.150 nan 0.000 0.405 131 T N 1.862 116.393 114.554 -0.039 0.000 2.809 131 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 131 T C -0.637 174.031 174.700 -0.054 0.000 0.992 131 T CA 0.084 62.172 62.100 -0.020 0.000 0.957 131 T CB 0.198 69.069 68.868 0.005 0.000 0.942 131 T HN 0.437 nan 8.240 nan 0.000 0.439 132 I N 2.806 123.328 120.570 -0.080 0.000 2.498 132 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 132 I C -0.362 175.763 176.117 0.013 0.000 1.032 132 I CA -1.236 59.979 61.300 -0.141 0.000 1.073 132 I CB 2.187 39.836 38.000 -0.586 0.000 1.251 132 I HN 0.248 nan 8.210 nan 0.000 0.426 133 V N 4.639 124.589 119.914 0.060 0.000 2.509 133 V HA 0.794 4.914 4.120 -0.000 0.000 0.284 133 V C 0.545 176.786 176.094 0.246 0.000 1.047 133 V CA -0.017 62.376 62.300 0.155 0.000 0.952 133 V CB 1.422 33.320 31.823 0.125 0.000 0.988 133 V HN 0.972 nan 8.190 nan 0.000 0.469 134 G N 3.301 112.277 108.800 0.293 0.000 2.684 134 G HA2 0.580 4.539 3.960 -0.000 0.000 0.290 134 G HA3 0.580 4.539 3.960 -0.000 0.000 0.290 134 G C -1.718 173.184 174.900 0.003 0.000 1.425 134 G CA -0.523 44.699 45.100 0.204 0.000 0.822 134 G HN 0.567 nan 8.290 nan 0.000 0.482 135 Q N -0.263 119.304 119.800 -0.389 0.000 2.309 135 Q HA 0.623 4.963 4.340 -0.000 0.000 0.264 135 Q C -1.009 174.736 176.000 -0.424 0.000 1.008 135 Q CA -0.682 54.682 55.803 -0.731 0.000 0.853 135 Q CB 2.308 30.220 28.738 -1.376 0.000 1.314 135 Q HN 0.347 nan 8.270 nan 0.000 0.448 136 V N 4.222 124.003 119.914 -0.222 0.000 2.407 136 V HA 0.311 4.431 4.120 -0.000 0.000 0.278 136 V C -0.188 175.980 176.094 0.123 0.000 1.037 136 V CA -0.275 62.001 62.300 -0.040 0.000 0.900 136 V CB 0.903 32.805 31.823 0.132 0.000 0.983 136 V HN 0.800 nan 8.190 nan 0.000 0.459 137 H N 2.141 121.149 119.070 -0.103 0.000 2.693 137 H HA 0.393 4.949 4.556 -0.000 0.000 0.348 137 H C -0.344 174.965 175.328 -0.032 0.000 1.222 137 H CA -1.087 54.912 56.048 -0.081 0.000 1.270 137 H CB 1.545 31.245 29.762 -0.104 0.000 1.798 137 H HN 0.516 nan 8.280 nan 0.000 0.592 138 Q N 1.244 121.091 119.800 0.079 0.000 2.263 138 Q HA 0.075 4.415 4.340 -0.000 0.000 0.289 138 Q C -1.204 174.827 176.000 0.051 0.000 1.061 138 Q CA -0.057 55.776 55.803 0.050 0.000 0.927 138 Q CB 0.396 29.140 28.738 0.011 0.000 1.154 138 Q HN 0.262 nan 8.270 nan 0.000 0.378 139 V N 6.090 126.044 119.914 0.066 0.000 2.385 139 V HA 0.281 4.401 4.120 -0.000 0.000 0.269 139 V C -0.082 176.031 176.094 0.033 0.000 1.043 139 V CA -0.207 62.120 62.300 0.045 0.000 0.906 139 V CB 0.924 32.800 31.823 0.088 0.000 0.995 139 V HN 0.787 nan 8.190 nan 0.000 0.467 140 Q N 2.399 122.206 119.800 0.011 0.000 2.421 140 Q HA 0.363 4.703 4.340 -0.000 0.000 0.280 140 Q C -0.704 175.296 176.000 -0.000 0.000 1.085 140 Q CA -0.909 54.898 55.803 0.007 0.000 0.807 140 Q CB 2.363 31.103 28.738 0.003 0.000 1.405 140 Q HN 0.786 nan 8.270 nan 0.000 0.419 141 D N 0.896 121.297 120.400 0.001 0.000 2.751 141 D HA -0.163 4.477 4.640 -0.000 0.000 0.233 141 D C -0.796 175.500 176.300 -0.005 0.000 1.149 141 D CA 1.722 55.721 54.000 -0.002 0.000 0.682 141 D CB -1.333 39.465 40.800 -0.003 0.000 1.068 141 D HN 0.661 nan 8.370 nan 0.000 0.429 142 S N -3.530 112.167 115.700 -0.004 0.000 2.686 142 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 142 S C 0.454 175.052 174.600 -0.003 0.000 1.060 142 S CA -0.160 58.032 58.200 -0.013 0.000 0.845 142 S CB 1.804 64.986 63.200 -0.030 0.000 1.086 142 S HN 0.066 nan 8.310 nan 0.000 0.461 143 T N -1.646 112.901 114.554 -0.011 0.000 3.003 143 T HA 0.474 4.824 4.350 -0.000 0.000 0.261 143 T C 0.221 174.904 174.700 -0.028 0.000 1.003 143 T CA 0.054 62.164 62.100 0.017 0.000 0.917 143 T CB -0.440 68.439 68.868 0.020 0.000 1.084 143 T HN 0.631 nan 8.240 nan 0.000 0.522 144 I N 3.389 123.883 120.570 -0.127 0.000 2.433 144 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 144 I C -2.514 173.392 176.117 -0.351 0.000 1.001 144 I CA -2.884 58.237 61.300 -0.298 0.000 1.119 144 I CB 2.599 40.469 38.000 -0.217 0.000 1.289 144 I HN -0.058 nan 8.210 nan 0.000 0.438 145 P HA 0.197 nan 4.420 nan 0.000 0.281 145 P C -0.820 176.281 177.300 -0.332 0.000 1.249 145 P CA -0.330 62.519 63.100 -0.419 0.000 0.810 145 P CB 0.986 32.358 31.700 -0.548 0.000 1.008 146 T N 3.113 117.514 114.554 -0.256 0.000 2.743 146 T HA 0.354 4.704 4.350 -0.000 0.000 0.292 146 T C 0.420 174.925 174.700 -0.324 0.000 0.972 146 T CA -0.434 61.506 62.100 -0.266 0.000 0.967 146 T CB 0.050 68.818 68.868 -0.167 0.000 0.926 146 T HN 0.191 nan 8.240 nan 0.000 0.459 147 L N 3.863 124.808 121.223 -0.462 0.000 2.426 147 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 147 L C 0.678 177.331 176.870 -0.362 0.000 1.169 147 L CA -0.490 54.078 54.840 -0.454 0.000 0.836 147 L CB 0.383 42.067 42.059 -0.625 0.000 1.112 147 L HN 0.439 nan 8.230 nan 0.000 0.465 148 Q N 1.902 121.438 119.800 -0.440 0.000 2.306 148 Q HA 0.294 4.633 4.340 -0.000 0.000 0.269 148 Q C -0.194 175.623 176.000 -0.306 0.000 1.053 148 Q CA -0.908 54.627 55.803 -0.447 0.000 0.879 148 Q CB 1.211 29.451 28.738 -0.831 0.000 1.344 148 Q HN 0.512 nan 8.270 nan 0.000 0.464 149 N N -0.271 118.331 118.700 -0.163 0.000 2.714 149 N HA -0.133 4.607 4.740 -0.000 0.000 0.252 149 N C -2.483 173.091 175.510 0.107 0.000 1.014 149 N CA 0.502 53.578 53.050 0.043 0.000 0.735 149 N CB -1.388 37.194 38.487 0.159 0.000 0.924 149 N HN 0.366 nan 8.380 nan 0.000 0.540 150 P HA 0.338 nan 4.420 nan 0.000 0.278 150 P C -0.172 177.118 177.300 -0.015 0.000 1.266 150 P CA -0.130 62.891 63.100 -0.130 0.000 0.807 150 P CB 1.156 32.527 31.700 -0.548 0.000 1.094 151 K N 0.303 120.747 120.400 0.073 0.000 2.535 151 K HA 0.378 4.698 4.320 -0.000 0.000 0.250 151 K C -1.482 175.169 176.600 0.085 0.000 0.948 151 K CA -0.782 55.574 56.287 0.115 0.000 0.796 151 K CB 1.751 34.284 32.500 0.056 0.000 1.216 151 K HN 0.098 nan 8.250 nan 0.000 0.432 152 V N 4.722 124.689 119.914 0.089 0.000 2.508 152 V HA 0.134 4.254 4.120 -0.000 0.000 0.281 152 V C 0.116 176.202 176.094 -0.012 0.000 1.041 152 V CA -0.575 61.726 62.300 0.003 0.000 1.016 152 V CB 0.994 32.786 31.823 -0.051 0.000 0.984 152 V HN 0.537 nan 8.190 nan 0.000 0.478 153 V N 3.569 123.471 119.914 -0.020 0.000 2.439 153 V HA 0.698 4.818 4.120 -0.000 0.000 0.282 153 V C -0.246 175.835 176.094 -0.022 0.000 1.039 153 V CA -0.680 61.611 62.300 -0.016 0.000 0.913 153 V CB 0.998 32.816 31.823 -0.008 0.000 0.983 153 V HN 0.868 nan 8.190 nan 0.000 0.460 154 K N 0.000 120.387 120.400 -0.021 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 154 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543