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 3izb_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MAKVHGSLAR AGKVKSQTPK VEKTEKPKKP KGRAYKRLLY TRRFVNVTLV DATA SEQUENCE NGKRRMNPGP SVQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 A N 0.791 123.628 122.820 0.029 0.000 2.084 2 A HA -0.117 4.202 4.320 -0.000 0.000 0.221 2 A C 1.695 179.318 177.584 0.065 0.000 1.161 2 A CA 1.793 53.857 52.037 0.045 0.000 0.653 2 A CB -0.797 18.214 19.000 0.020 0.000 0.802 2 A HN 0.576 nan 8.150 nan 0.000 0.457 3 K N -0.388 120.060 120.400 0.080 0.000 2.551 3 K HA 0.136 4.456 4.320 -0.000 0.000 0.192 3 K C 1.009 177.650 176.600 0.069 0.000 1.027 3 K CA 0.495 56.835 56.287 0.088 0.000 1.059 3 K CB 0.085 32.667 32.500 0.136 0.000 0.831 3 K HN 0.431 nan 8.250 nan 0.000 0.508 4 V N -0.359 119.601 119.914 0.077 0.000 2.635 4 V HA -0.088 4.031 4.120 -0.000 0.000 0.233 4 V C 1.919 178.011 176.094 -0.004 0.000 1.097 4 V CA 0.739 63.057 62.300 0.030 0.000 1.134 4 V CB -0.501 31.368 31.823 0.078 0.000 0.841 4 V HN 0.325 nan 8.190 nan 0.000 0.496 5 H N 0.718 119.794 119.070 0.009 0.000 2.363 5 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 5 H C 2.353 177.684 175.328 0.005 0.000 1.074 5 H CA 1.394 57.446 56.048 0.005 0.000 1.354 5 H CB -0.173 29.590 29.762 0.002 0.000 1.397 5 H HN 0.505 nan 8.280 nan 0.000 0.516 6 G N 0.547 109.417 108.800 0.116 0.000 2.534 6 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 6 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 6 G C 1.749 176.673 174.900 0.040 0.000 1.128 6 G CA 0.868 46.007 45.100 0.064 0.000 0.784 6 G HN 0.447 nan 8.290 nan 0.000 0.542 7 S N -0.356 115.362 115.700 0.029 0.000 2.503 7 S HA 0.227 4.697 4.470 -0.000 0.000 0.217 7 S C 2.059 176.653 174.600 -0.011 0.000 0.999 7 S CA -0.093 58.112 58.200 0.008 0.000 0.914 7 S CB 0.029 63.232 63.200 0.004 0.000 0.782 7 S HN 0.238 nan 8.310 nan 0.000 0.520 8 L N 1.033 122.238 121.223 -0.029 0.000 2.162 8 L HA 0.204 4.544 4.340 -0.000 0.000 0.205 8 L C 2.963 179.823 176.870 -0.017 0.000 1.086 8 L CA 0.957 55.755 54.840 -0.070 0.000 0.778 8 L CB -0.541 41.389 42.059 -0.216 0.000 0.928 8 L HN 0.421 nan 8.230 nan 0.000 0.446 9 A N 0.099 122.934 122.820 0.026 0.000 1.902 9 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 9 A C 2.286 179.882 177.584 0.020 0.000 1.181 9 A CA 1.391 53.450 52.037 0.038 0.000 0.623 9 A CB -0.416 18.615 19.000 0.052 0.000 0.818 9 A HN 0.315 nan 8.150 nan 0.000 0.443 10 R N -0.692 119.817 120.500 0.015 0.000 2.276 10 R HA 0.118 4.458 4.340 -0.000 0.000 0.203 10 R C 2.201 178.502 176.300 0.002 0.000 1.017 10 R CA 0.685 56.790 56.100 0.009 0.000 1.010 10 R CB -0.235 30.071 30.300 0.010 0.000 0.900 10 R HN 0.525 nan 8.270 nan 0.000 0.469 11 A N 0.455 123.272 122.820 -0.005 0.000 1.898 11 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 11 A C 2.214 179.794 177.584 -0.007 0.000 1.183 11 A CA 1.439 53.469 52.037 -0.010 0.000 0.622 11 A CB -0.565 18.421 19.000 -0.023 0.000 0.824 11 A HN 0.396 nan 8.150 nan 0.000 0.444 12 G N -0.747 108.050 108.800 -0.005 0.000 2.623 12 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.214 12 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.214 12 G C 1.321 176.223 174.900 0.003 0.000 1.138 12 G CA 0.514 45.613 45.100 -0.002 0.000 0.794 12 G HN 0.525 nan 8.290 nan 0.000 0.535 13 K N -0.036 120.367 120.400 0.004 0.000 2.410 13 K HA 0.317 4.637 4.320 -0.000 0.000 0.200 13 K C 0.957 177.559 176.600 0.003 0.000 1.023 13 K CA -0.134 56.156 56.287 0.005 0.000 1.149 13 K CB 0.914 33.418 32.500 0.007 0.000 0.859 13 K HN 0.249 nan 8.250 nan 0.000 0.514 14 V N -0.707 119.208 119.914 0.002 0.000 3.229 14 V HA 0.165 4.285 4.120 -0.000 0.000 0.239 14 V C 0.146 176.240 176.094 0.000 0.000 1.390 14 V CA -0.020 62.280 62.300 0.001 0.000 1.231 14 V CB 0.708 32.532 31.823 0.001 0.000 1.025 14 V HN 0.095 nan 8.190 nan 0.000 0.461 15 K N -0.316 120.084 120.400 -0.001 0.000 2.672 15 K HA 0.514 4.834 4.320 -0.000 0.000 0.295 15 K C -0.460 176.138 176.600 -0.004 0.000 1.042 15 K CA 0.513 56.799 56.287 -0.002 0.000 0.869 15 K CB 1.981 34.480 32.500 -0.002 0.000 1.541 15 K HN 0.085 nan 8.250 nan 0.000 0.396 16 S N -0.845 114.852 115.700 -0.004 0.000 1.984 16 S HA 0.074 4.544 4.470 -0.000 0.000 0.220 16 S C -0.546 174.051 174.600 -0.005 0.000 0.849 16 S CA -0.614 57.583 58.200 -0.006 0.000 1.653 16 S CB 0.152 63.348 63.200 -0.007 0.000 1.163 16 S HN 0.521 nan 8.310 nan 0.000 0.522 17 Q N 0.776 120.574 119.800 -0.003 0.000 2.423 17 Q HA 0.561 4.901 4.340 -0.000 0.000 0.278 17 Q C 0.336 176.335 176.000 -0.001 0.000 1.097 17 Q CA -0.117 55.684 55.803 -0.002 0.000 0.809 17 Q CB 2.095 30.832 28.738 -0.002 0.000 1.391 17 Q HN 0.191 nan 8.270 nan 0.000 0.428 18 T N 0.541 115.094 114.554 -0.001 0.000 2.504 18 T HA -0.005 4.345 4.350 -0.000 0.000 0.243 18 T C -1.182 173.518 174.700 -0.001 0.000 1.206 18 T CA 1.371 63.470 62.100 -0.001 0.000 1.356 18 T CB -0.648 68.219 68.868 -0.000 0.000 0.910 18 T HN 0.507 nan 8.240 nan 0.000 0.393 19 P HA 0.288 nan 4.420 nan 0.000 0.225 19 P C 0.153 177.453 177.300 -0.000 0.000 1.142 19 P CA 0.420 63.520 63.100 -0.000 0.000 0.894 19 P CB 0.289 31.989 31.700 -0.000 0.000 0.895 20 K N 0.201 120.600 120.400 -0.000 0.000 2.102 20 K HA 0.352 4.672 4.320 -0.000 0.000 0.244 20 K C 0.055 176.655 176.600 -0.000 0.000 1.021 20 K CA -0.860 55.427 56.287 -0.000 0.000 0.913 20 K CB 0.751 33.251 32.500 -0.000 0.000 1.062 20 K HN -0.262 nan 8.250 nan 0.000 0.485 21 V N 2.347 122.261 119.914 0.000 0.000 2.788 21 V HA -0.088 4.032 4.120 -0.000 0.000 0.307 21 V C 0.520 176.614 176.094 0.000 0.000 1.069 21 V CA 0.266 62.566 62.300 0.000 0.000 1.173 21 V CB -0.717 31.106 31.823 0.000 0.000 0.925 21 V HN 0.856 nan 8.190 nan 0.000 0.492 22 E N 1.395 121.596 120.200 0.001 0.000 5.952 22 E HA -0.209 4.141 4.350 -0.000 0.000 0.178 22 E C -0.562 176.039 176.600 0.001 0.000 1.486 22 E CA 0.618 57.019 56.400 0.001 0.000 2.534 22 E CB -0.330 29.370 29.700 0.001 0.000 1.952 22 E HN 0.637 nan 8.360 nan 0.000 0.448 23 K N 0.271 120.672 120.400 0.001 0.000 2.395 23 K HA 0.375 4.695 4.320 -0.000 0.000 0.247 23 K C 0.545 177.145 176.600 0.000 0.000 0.973 23 K CA 0.183 56.470 56.287 0.000 0.000 0.828 23 K CB 1.767 34.267 32.500 -0.001 0.000 1.272 23 K HN 0.767 nan 8.250 nan 0.000 0.439 24 T N -1.540 113.014 114.554 -0.000 0.000 3.379 24 T HA 0.047 4.397 4.350 -0.000 0.000 0.194 24 T C 1.218 175.918 174.700 -0.001 0.000 0.806 24 T CA 0.453 62.553 62.100 0.000 0.000 2.531 24 T CB -0.293 68.575 68.868 0.000 0.000 1.786 24 T HN 0.549 nan 8.240 nan 0.000 0.360 25 E N 0.876 121.074 120.200 -0.003 0.000 2.358 25 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 25 E C 1.776 178.369 176.600 -0.011 0.000 1.010 25 E CA 0.392 56.789 56.400 -0.005 0.000 0.856 25 E CB 0.036 29.732 29.700 -0.006 0.000 0.795 25 E HN 0.459 nan 8.360 nan 0.000 0.504 26 K N 0.276 120.668 120.400 -0.012 0.000 2.410 26 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 26 K C -1.558 175.031 176.600 -0.017 0.000 1.023 26 K CA -0.415 55.861 56.287 -0.019 0.000 1.149 26 K CB 0.557 33.046 32.500 -0.019 0.000 0.859 26 K HN 0.115 nan 8.250 nan 0.000 0.514 27 P HA 0.139 nan 4.420 nan 0.000 0.233 27 P C 0.726 178.023 177.300 -0.005 0.000 1.119 27 P CA 0.217 63.312 63.100 -0.010 0.000 0.951 27 P CB 0.562 32.259 31.700 -0.004 0.000 1.004 28 K N 0.789 121.189 120.400 0.001 0.000 2.062 28 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 28 K C 2.129 178.736 176.600 0.011 0.000 1.051 28 K CA 1.228 57.522 56.287 0.011 0.000 0.941 28 K CB -0.052 32.455 32.500 0.010 0.000 0.719 28 K HN 0.026 nan 8.250 nan 0.000 0.440 29 K N 0.096 120.496 120.400 -0.000 0.000 2.097 29 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 29 K C -1.018 175.575 176.600 -0.012 0.000 1.050 29 K CA 1.114 57.399 56.287 -0.003 0.000 0.938 29 K CB -0.680 31.814 32.500 -0.010 0.000 0.718 29 K HN 0.005 nan 8.250 nan 0.000 0.442 30 P HA -0.167 nan 4.420 nan 0.000 0.216 30 P C 0.678 177.951 177.300 -0.044 0.000 1.150 30 P CA 1.440 64.514 63.100 -0.043 0.000 0.837 30 P CB 0.123 31.794 31.700 -0.048 0.000 0.786 31 K N -1.076 119.313 120.400 -0.018 0.000 2.057 31 K HA -0.032 4.287 4.320 -0.000 0.000 0.206 31 K C 2.302 178.939 176.600 0.063 0.000 1.050 31 K CA 1.548 57.836 56.287 0.002 0.000 0.935 31 K CB -0.987 31.549 32.500 0.060 0.000 0.715 31 K HN 0.126 nan 8.250 nan 0.000 0.439 32 G N 1.045 109.887 108.800 0.070 0.000 2.408 32 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 32 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 32 G C 1.339 176.275 174.900 0.059 0.000 1.150 32 G CA 0.439 45.597 45.100 0.098 0.000 0.776 32 G HN 0.215 nan 8.290 nan 0.000 0.542 33 R N 0.530 121.032 120.500 0.004 0.000 2.235 33 R HA 0.249 4.589 4.340 -0.000 0.000 0.213 33 R C 2.741 178.994 176.300 -0.077 0.000 1.059 33 R CA 0.697 56.784 56.100 -0.023 0.000 0.997 33 R CB -0.120 30.165 30.300 -0.026 0.000 0.884 33 R HN 0.335 nan 8.270 nan 0.000 0.462 34 A N 0.372 123.109 122.820 -0.139 0.000 1.897 34 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 34 A C 1.508 178.857 177.584 -0.391 0.000 1.181 34 A CA 0.858 52.729 52.037 -0.277 0.000 0.620 34 A CB -0.474 18.300 19.000 -0.377 0.000 0.821 34 A HN 0.226 nan 8.150 nan 0.000 0.443 35 Y N 0.645 120.903 120.300 -0.071 0.000 2.165 35 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 35 Y C 2.422 178.257 175.900 -0.108 0.000 1.155 35 Y CA 1.854 59.908 58.100 -0.077 0.000 1.164 35 Y CB -0.197 38.231 38.460 -0.053 0.000 0.978 35 Y HN 0.245 nan 8.280 nan 0.000 0.513 36 K N -0.113 120.274 120.400 -0.022 0.000 2.057 36 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 36 K C 2.114 178.578 176.600 -0.227 0.000 1.050 36 K CA 1.326 57.568 56.287 -0.075 0.000 0.935 36 K CB -0.233 32.246 32.500 -0.034 0.000 0.715 36 K HN 0.272 nan 8.250 nan 0.000 0.439 37 R N 0.953 121.277 120.500 -0.294 0.000 2.127 37 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 37 R C 1.125 176.916 176.300 -0.849 0.000 1.134 37 R CA 0.745 56.483 56.100 -0.604 0.000 0.975 37 R CB -0.365 29.760 30.300 -0.291 0.000 0.865 37 R HN 0.114 nan 8.270 nan 0.000 0.447 38 L N 1.931 122.891 121.223 -0.437 0.000 3.053 38 L HA -0.023 4.317 4.340 -0.000 0.000 0.244 38 L C 0.660 177.378 176.870 -0.254 0.000 1.430 38 L CA 0.267 54.924 54.840 -0.306 0.000 1.143 38 L CB -0.321 41.654 42.059 -0.140 0.000 1.539 38 L HN 0.245 nan 8.230 nan 0.000 0.442 39 L N -2.739 118.246 121.223 -0.397 0.000 2.692 39 L HA 0.093 4.433 4.340 -0.000 0.000 0.175 39 L C 1.577 178.426 176.870 -0.035 0.000 1.112 39 L CA -0.132 54.584 54.840 -0.207 0.000 0.908 39 L CB -0.394 41.605 42.059 -0.101 0.000 1.672 39 L HN 0.013 nan 8.230 nan 0.000 0.500 40 Y N 1.628 121.915 120.300 -0.022 0.000 2.118 40 Y HA -0.127 4.423 4.550 -0.000 0.000 0.260 40 Y C 2.176 178.064 175.900 -0.020 0.000 1.087 40 Y CA 1.787 59.874 58.100 -0.022 0.000 1.075 40 Y CB -0.590 37.850 38.460 -0.032 0.000 0.995 40 Y HN 0.280 nan 8.280 nan 0.000 0.475 41 T N -2.112 112.524 114.554 0.137 0.000 2.628 41 T HA 0.647 4.997 4.350 -0.000 0.000 0.223 41 T C -0.543 174.193 174.700 0.061 0.000 0.959 41 T CA -0.932 61.221 62.100 0.087 0.000 1.113 41 T CB 1.423 70.316 68.868 0.042 0.000 2.140 41 T HN 0.071 nan 8.240 nan 0.000 0.516 42 R N -0.654 119.831 120.500 -0.025 0.000 2.692 42 R HA 0.472 4.812 4.340 -0.000 0.000 0.269 42 R C -1.099 175.101 176.300 -0.167 0.000 1.030 42 R CA -0.840 55.182 56.100 -0.130 0.000 0.882 42 R CB 2.006 32.154 30.300 -0.253 0.000 1.250 42 R HN 0.498 nan 8.270 nan 0.000 0.465 43 R N 1.347 121.726 120.500 -0.202 0.000 2.543 43 R HA 0.274 4.614 4.340 -0.000 0.000 0.277 43 R C -0.589 175.526 176.300 -0.308 0.000 1.074 43 R CA 0.495 56.493 56.100 -0.170 0.000 1.076 43 R CB 0.388 30.640 30.300 -0.081 0.000 0.993 43 R HN 0.237 nan 8.270 nan 0.000 0.459 44 F N -0.718 119.233 119.950 0.003 0.000 2.740 44 F HA 0.265 4.792 4.527 0.000 0.000 0.357 44 F C 1.147 176.947 175.800 0.000 0.000 1.141 44 F CA -0.949 57.051 58.000 0.001 0.000 1.044 44 F CB 0.937 39.939 39.000 0.002 0.000 1.430 44 F HN 0.079 nan 8.300 nan 0.000 0.518 45 V N -0.254 119.803 119.914 0.238 0.000 2.795 45 V HA 0.163 4.283 4.120 -0.000 0.000 0.243 45 V C 0.060 176.233 176.094 0.131 0.000 1.069 45 V CA 0.763 63.204 62.300 0.235 0.000 1.089 45 V CB -0.384 31.496 31.823 0.095 0.000 0.756 45 V HN 0.852 nan 8.190 nan 0.000 0.471 46 N N -2.066 116.685 118.700 0.084 0.000 3.826 46 N HA -0.084 4.656 4.740 -0.000 0.000 0.123 46 N C 0.287 175.820 175.510 0.038 0.000 0.851 46 N CA 0.753 53.833 53.050 0.050 0.000 3.182 46 N CB -0.284 38.225 38.487 0.037 0.000 1.179 46 N HN 0.096 nan 8.380 nan 0.000 0.801 47 V N -0.651 119.288 119.914 0.042 0.000 0.657 47 V HA -0.485 3.635 4.120 -0.000 0.000 0.092 47 V C 2.351 178.459 176.094 0.022 0.000 1.242 47 V CA 3.324 65.644 62.300 0.033 0.000 3.205 47 V CB -2.051 29.794 31.823 0.036 0.000 0.430 47 V HN 0.597 nan 8.190 nan 0.000 0.421 48 T N -0.347 114.218 114.554 0.019 0.000 2.720 48 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 48 T C 1.589 176.296 174.700 0.011 0.000 1.037 48 T CA 2.200 64.308 62.100 0.013 0.000 1.144 48 T CB -0.384 68.491 68.868 0.012 0.000 0.864 48 T HN 0.523 nan 8.240 nan 0.000 0.444 49 L N 0.681 121.912 121.223 0.013 0.000 2.056 49 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 49 L C 2.961 179.837 176.870 0.009 0.000 1.078 49 L CA 0.711 55.557 54.840 0.010 0.000 0.749 49 L CB -0.736 41.330 42.059 0.011 0.000 0.901 49 L HN 0.153 nan 8.230 nan 0.000 0.433 50 V N 0.418 120.339 119.914 0.012 0.000 2.252 50 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 50 V C 2.216 178.314 176.094 0.006 0.000 1.056 50 V CA 2.165 64.470 62.300 0.008 0.000 1.022 50 V CB -0.738 31.091 31.823 0.010 0.000 0.641 50 V HN 0.506 nan 8.190 nan 0.000 0.445 51 N N 0.860 119.565 118.700 0.008 0.000 2.142 51 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 51 N C 1.936 177.449 175.510 0.005 0.000 1.023 51 N CA 1.480 54.534 53.050 0.006 0.000 0.852 51 N CB -0.976 37.516 38.487 0.008 0.000 0.998 51 N HN 0.497 nan 8.380 nan 0.000 0.424 52 G N 1.666 110.469 108.800 0.006 0.000 2.513 52 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 52 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 52 G C 1.440 176.341 174.900 0.003 0.000 1.160 52 G CA 1.020 46.122 45.100 0.004 0.000 0.767 52 G HN 0.359 nan 8.290 nan 0.000 0.571 53 K N -0.118 120.284 120.400 0.003 0.000 2.362 53 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 53 K C 2.226 178.826 176.600 0.000 0.000 1.046 53 K CA 0.411 56.698 56.287 0.001 0.000 0.952 53 K CB 0.021 32.521 32.500 0.000 0.000 0.753 53 K HN 0.187 nan 8.250 nan 0.000 0.466 54 R N 0.055 120.555 120.500 0.001 0.000 2.359 54 R HA 0.108 4.448 4.340 -0.000 0.000 0.231 54 R C 1.806 178.107 176.300 0.001 0.000 0.913 54 R CA -0.016 56.084 56.100 -0.000 0.000 1.075 54 R CB 0.280 30.580 30.300 -0.000 0.000 1.087 54 R HN 0.097 nan 8.270 nan 0.000 0.515 55 R N 0.264 120.764 120.500 0.001 0.000 2.074 55 R HA 0.176 4.516 4.340 -0.000 0.000 0.218 55 R C 0.223 176.524 176.300 0.001 0.000 1.137 55 R CA 0.751 56.852 56.100 0.002 0.000 0.998 55 R CB 0.392 30.693 30.300 0.002 0.000 0.895 55 R HN -0.013 nan 8.270 nan 0.000 0.442 56 M N 1.402 121.003 119.600 0.001 0.000 2.227 56 M HA 0.300 4.780 4.480 -0.000 0.000 0.335 56 M C -0.673 175.628 176.300 0.001 0.000 1.053 56 M CA -0.498 54.802 55.300 0.001 0.000 0.973 56 M CB 2.020 34.621 32.600 0.001 0.000 1.623 56 M HN 0.226 nan 8.290 nan 0.000 0.434 57 N N 1.271 119.972 118.700 0.001 0.000 2.483 57 N HA 0.534 5.274 4.740 -0.000 0.000 0.153 57 N C -1.939 173.571 175.510 0.001 0.000 1.848 57 N CA -0.123 52.927 53.050 0.001 0.000 1.345 57 N CB -0.672 37.815 38.487 0.000 0.000 0.966 57 N HN 0.376 nan 8.380 nan 0.000 0.590 58 P HA -0.168 nan 4.420 nan 0.000 0.291 58 P C -0.212 177.088 177.300 0.001 0.000 0.860 58 P CA 1.655 64.756 63.100 0.001 0.000 0.900 58 P CB -1.393 30.308 31.700 0.001 0.000 0.966 59 G N -1.618 107.183 108.800 0.001 0.000 2.461 59 G HA2 0.646 4.606 3.960 -0.000 0.000 0.329 59 G HA3 0.646 4.606 3.960 -0.000 0.000 0.329 59 G C -1.260 173.641 174.900 0.000 0.000 1.170 59 G CA 0.270 45.371 45.100 0.001 0.000 0.935 59 G HN 0.771 nan 8.290 nan 0.000 0.492 60 P HA 0.673 nan 4.420 nan 0.000 0.527 60 P C 1.496 178.796 177.300 0.000 0.000 0.633 60 P CA 1.600 64.700 63.100 0.000 0.000 2.468 60 P CB -0.357 nan 31.700 nan 0.000 1.131 61 S N -0.137 115.563 115.700 0.000 0.000 2.116 61 S HA 0.459 4.929 4.470 -0.000 0.000 0.173 61 S C 2.160 176.760 174.600 0.000 0.000 1.419 61 S CA 2.408 60.608 58.200 0.000 0.000 2.163 61 S CB -1.353 nan 63.200 nan 0.000 0.340 61 S HN 1.830 nan 8.310 nan 0.000 0.358 62 V N -0.031 119.884 119.914 0.000 0.000 0.695 62 V HA -0.404 3.716 4.120 -0.000 0.000 0.092 62 V C 1.129 177.223 176.094 0.000 0.000 0.781 62 V CA 3.601 65.901 62.300 0.000 0.000 3.097 62 V CB -2.029 nan 31.823 nan 0.000 0.193 62 V HN 1.239 nan 8.190 nan 0.000 0.089 63 Q N 0.000 119.800 119.800 0.000 0.000 2.315 63 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 63 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 63 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 63 Q HN 0.000 nan 8.270 nan 0.000 0.481