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 1l6l_1_1 DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLXSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PATQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.597 176.600 -0.005 0.000 0.000 4 E CA 0.000 56.397 56.400 -0.004 0.000 0.000 4 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 5 P HA 0.098 nan 4.420 nan 0.000 0.268 5 P C -0.053 177.242 177.300 -0.008 0.000 1.205 5 P CA -0.150 62.946 63.100 -0.007 0.000 0.771 5 P CB 0.470 32.167 31.700 -0.006 0.000 0.858 6 C N 2.619 121.913 119.300 -0.010 0.000 2.596 6 C HA -0.020 4.440 4.460 -0.000 0.000 0.414 6 C C 1.598 176.579 174.990 -0.015 0.000 1.396 6 C CA -0.329 58.682 59.018 -0.013 0.000 1.698 6 C CB -0.771 26.960 27.740 -0.014 0.000 2.572 6 C HN 0.571 nan 8.230 nan 0.000 0.604 7 V N 6.000 125.905 119.914 -0.015 0.000 3.490 7 V HA 0.243 4.363 4.120 -0.000 0.000 0.315 7 V C 0.978 177.058 176.094 -0.023 0.000 1.284 7 V CA 1.029 63.319 62.300 -0.016 0.000 1.233 7 V CB -1.033 30.783 31.823 -0.012 0.000 1.101 7 V HN 0.971 nan 8.190 nan 0.000 0.425 8 E N -0.817 119.366 120.200 -0.028 0.000 3.729 8 E HA 0.140 4.490 4.350 -0.000 0.000 0.195 8 E C 1.120 177.693 176.600 -0.044 0.000 1.005 8 E CA 0.550 56.926 56.400 -0.040 0.000 1.356 8 E CB 0.815 30.492 29.700 -0.038 0.000 1.138 8 E HN 0.669 nan 8.360 nan 0.000 0.450 9 S N -0.499 115.177 115.700 -0.039 0.000 2.475 9 S HA 0.162 4.632 4.470 -0.000 0.000 0.224 9 S C 0.852 175.423 174.600 -0.049 0.000 1.042 9 S CA 0.021 58.199 58.200 -0.037 0.000 0.935 9 S CB 0.512 63.697 63.200 -0.025 0.000 0.801 9 S HN 0.047 nan 8.310 nan 0.000 0.509 13 Q N 0.064 119.717 119.800 -0.246 0.000 2.170 13 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 13 Q C 1.452 177.467 176.000 0.024 0.000 0.976 13 Q CA 2.154 57.908 55.803 -0.081 0.000 0.858 13 Q CB -0.336 28.352 28.738 -0.083 0.000 0.907 13 Q HN 0.993 nan 8.270 nan 0.000 0.433 14 Y N -2.953 117.397 120.300 0.084 0.000 2.561 14 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 14 Y C 1.829 177.793 175.900 0.107 0.000 1.141 14 Y CA -0.365 57.775 58.100 0.068 0.000 1.303 14 Y CB -0.381 38.106 38.460 0.046 0.000 1.015 14 Y HN 0.012 nan 8.280 nan 0.000 0.547 15 F N 2.558 122.731 119.950 0.373 0.000 2.234 15 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 15 F C 1.999 177.880 175.800 0.136 0.000 1.087 15 F CA 1.320 59.467 58.000 0.246 0.000 1.340 15 F CB -0.424 38.673 39.000 0.161 0.000 1.031 15 F HN 0.095 nan 8.300 nan 0.000 0.500 16 Q N -0.701 119.075 119.800 -0.041 0.000 2.291 16 Q HA -0.111 4.229 4.340 -0.000 0.000 0.205 16 Q C 1.758 177.695 176.000 -0.106 0.000 0.970 16 Q CA 1.738 57.448 55.803 -0.155 0.000 0.876 16 Q CB -0.239 28.481 28.738 -0.031 0.000 0.935 16 Q HN 0.371 nan 8.270 nan 0.000 0.455 17 T N -0.331 114.217 114.554 -0.011 0.000 3.044 17 T HA 0.010 4.360 4.350 -0.000 0.000 0.255 17 T C 1.961 176.672 174.700 0.018 0.000 1.073 17 T CA 0.334 62.443 62.100 0.016 0.000 1.125 17 T CB 0.201 69.102 68.868 0.055 0.000 0.908 17 T HN 0.017 nan 8.240 nan 0.000 0.480 18 V N 1.649 121.570 119.914 0.011 0.000 2.427 18 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 18 V C 2.832 178.941 176.094 0.024 0.000 1.051 18 V CA 1.997 64.333 62.300 0.061 0.000 1.048 18 V CB -0.857 31.053 31.823 0.145 0.000 0.666 18 V HN 0.502 nan 8.190 nan 0.000 0.456 19 T N -0.753 113.690 114.554 -0.185 0.000 2.904 19 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 19 T C 1.540 176.197 174.700 -0.071 0.000 1.059 19 T CA 1.562 63.551 62.100 -0.184 0.000 1.137 19 T CB -0.341 68.317 68.868 -0.350 0.000 0.879 19 T HN 0.500 nan 8.240 nan 0.000 0.467 20 D N -0.208 120.169 120.400 -0.038 0.000 2.183 20 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 20 D C 1.503 177.839 176.300 0.060 0.000 0.969 20 D CA 0.712 54.714 54.000 0.002 0.000 0.842 20 D CB -0.405 40.400 40.800 0.009 0.000 0.957 20 D HN 0.490 nan 8.370 nan 0.000 0.484 21 Y N 1.633 121.907 120.300 -0.044 0.000 2.274 21 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 21 Y C 2.237 178.123 175.900 -0.023 0.000 1.145 21 Y CA 1.622 59.706 58.100 -0.028 0.000 1.203 21 Y CB -0.441 38.005 38.460 -0.023 0.000 0.984 21 Y HN -0.053 nan 8.280 nan 0.000 0.533 22 G N -0.338 108.413 108.800 -0.081 0.000 2.464 22 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 22 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 22 G C 1.654 176.483 174.900 -0.119 0.000 1.138 22 G CA 0.381 45.390 45.100 -0.152 0.000 0.793 22 G HN 0.362 nan 8.290 nan 0.000 0.539 23 K N 0.553 120.910 120.400 -0.072 0.000 2.211 23 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 23 K C 1.814 178.379 176.600 -0.059 0.000 1.050 23 K CA 1.038 57.293 56.287 -0.054 0.000 0.945 23 K CB 0.039 32.518 32.500 -0.034 0.000 0.732 23 K HN 0.153 nan 8.250 nan 0.000 0.451 24 D N 1.209 121.565 120.400 -0.074 0.000 2.144 24 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 24 D C 1.775 178.020 176.300 -0.091 0.000 0.984 24 D CA 0.745 54.704 54.000 -0.068 0.000 0.834 24 D CB -0.040 40.724 40.800 -0.060 0.000 0.955 24 D HN 0.079 nan 8.370 nan 0.000 0.465 25 L N 0.752 121.890 121.223 -0.142 0.000 2.109 25 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 25 L C 2.107 178.931 176.870 -0.076 0.000 1.086 25 L CA 1.014 55.779 54.840 -0.125 0.000 0.760 25 L CB -0.551 41.407 42.059 -0.168 0.000 0.910 25 L HN 0.045 nan 8.230 nan 0.000 0.437 26 M N -0.186 119.373 119.600 -0.068 0.000 2.159 26 M HA -0.243 4.237 4.480 -0.000 0.000 0.263 26 M C 1.855 178.135 176.300 -0.033 0.000 1.063 26 M CA 1.730 57.004 55.300 -0.044 0.000 1.110 26 M CB -0.021 32.556 32.600 -0.038 0.000 1.374 26 M HN 0.276 nan 8.290 nan 0.000 0.411 27 E N 0.026 120.206 120.200 -0.034 0.000 2.152 27 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 27 E C 1.665 178.251 176.600 -0.022 0.000 0.983 27 E CA 1.032 57.417 56.400 -0.024 0.000 0.818 27 E CB -0.007 29.680 29.700 -0.021 0.000 0.758 27 E HN 0.558 nan 8.360 nan 0.000 0.467 28 K N 0.365 120.748 120.400 -0.029 0.000 2.439 28 K HA -0.018 4.302 4.320 -0.000 0.000 0.197 28 K C 1.632 178.220 176.600 -0.019 0.000 1.041 28 K CA 0.408 56.680 56.287 -0.025 0.000 0.970 28 K CB 0.437 32.916 32.500 -0.034 0.000 0.773 28 K HN -0.014 nan 8.250 nan 0.000 0.479 29 V N 0.737 120.639 119.914 -0.020 0.000 3.307 29 V HA -0.041 4.079 4.120 -0.000 0.000 0.253 29 V C 1.615 177.705 176.094 -0.006 0.000 1.149 29 V CA 0.951 63.244 62.300 -0.012 0.000 1.112 29 V CB 0.034 31.848 31.823 -0.015 0.000 0.777 29 V HN 0.168 nan 8.190 nan 0.000 0.464 30 K N 1.100 121.495 120.400 -0.009 0.000 2.167 30 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 30 K C 2.366 178.964 176.600 -0.004 0.000 1.052 30 K CA 1.444 57.728 56.287 -0.005 0.000 0.956 30 K CB -0.137 32.359 32.500 -0.007 0.000 0.735 30 K HN 0.599 nan 8.250 nan 0.000 0.451 31 S N 1.410 117.107 115.700 -0.006 0.000 2.371 31 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 31 S C -0.749 173.848 174.600 -0.005 0.000 1.029 31 S CA 0.471 58.667 58.200 -0.006 0.000 0.978 31 S CB -1.246 61.949 63.200 -0.008 0.000 0.833 31 S HN 0.103 nan 8.310 nan 0.000 0.466 32 P HA -0.021 nan 4.420 nan 0.000 0.223 32 P C 0.940 178.241 177.300 0.002 0.000 1.151 32 P CA 0.987 64.085 63.100 -0.004 0.000 0.787 32 P CB -0.123 31.578 31.700 0.002 0.000 0.788 33 E N -0.192 120.013 120.200 0.007 0.000 2.204 33 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 33 E C 2.044 178.650 176.600 0.010 0.000 0.989 33 E CA 0.776 57.184 56.400 0.015 0.000 0.824 33 E CB -0.314 29.395 29.700 0.014 0.000 0.756 33 E HN 0.336 nan 8.360 nan 0.000 0.477 34 L N -0.078 121.147 121.223 0.003 0.000 2.253 34 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 34 L C 0.800 177.666 176.870 -0.006 0.000 1.078 34 L CA 0.259 55.099 54.840 -0.001 0.000 0.805 34 L CB 0.152 42.210 42.059 -0.002 0.000 0.963 34 L HN 0.069 nan 8.230 nan 0.000 0.459 35 Q N -0.391 119.402 119.800 -0.011 0.000 2.280 35 Q HA 0.763 5.103 4.340 -0.000 0.000 0.259 35 Q C -1.308 174.674 176.000 -0.029 0.000 0.964 35 Q CA -0.644 55.148 55.803 -0.020 0.000 0.844 35 Q CB 2.464 31.192 28.738 -0.017 0.000 1.334 35 Q HN 0.012 nan 8.270 nan 0.000 0.423 36 A N 1.534 124.325 122.820 -0.050 0.000 2.511 36 A HA 0.511 4.831 4.320 -0.000 0.000 0.293 36 A C -1.549 175.955 177.584 -0.132 0.000 1.098 36 A CA -0.764 51.230 52.037 -0.072 0.000 0.643 36 A CB 1.410 20.373 19.000 -0.061 0.000 1.302 36 A HN 0.638 nan 8.150 nan 0.000 0.446 37 E N 0.476 120.575 120.200 -0.167 0.000 2.220 37 E HA 0.468 4.818 4.350 -0.000 0.000 0.272 37 E C 0.216 176.447 176.600 -0.615 0.000 1.099 37 E CA 0.593 56.845 56.400 -0.247 0.000 0.907 37 E CB 0.914 30.526 29.700 -0.147 0.000 1.022 37 E HN 1.082 nan 8.360 nan 0.000 0.428 38 A N 5.442 127.937 122.820 -0.541 0.000 2.622 38 A HA 0.150 4.470 4.320 -0.000 0.000 0.283 38 A C 1.198 178.643 177.584 -0.231 0.000 0.998 38 A CA -0.355 51.215 52.037 -0.777 0.000 0.985 38 A CB 0.359 19.159 19.000 -0.332 0.000 1.236 38 A HN 0.529 nan 8.150 nan 0.000 0.559 39 K N 0.608 120.927 120.400 -0.135 0.000 1.991 39 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 39 K C 2.184 178.837 176.600 0.090 0.000 1.045 39 K CA 1.695 57.998 56.287 0.026 0.000 0.937 39 K CB -0.187 32.316 32.500 0.006 0.000 0.720 39 K HN 0.523 nan 8.250 nan 0.000 0.438 40 S N 0.573 116.329 115.700 0.093 0.000 2.442 40 S HA -0.141 4.329 4.470 -0.000 0.000 0.236 40 S C 1.911 176.615 174.600 0.174 0.000 1.007 40 S CA 0.711 58.993 58.200 0.136 0.000 0.965 40 S CB -0.757 62.525 63.200 0.136 0.000 0.773 40 S HN 0.323 nan 8.310 nan 0.000 0.504 41 Y N 0.222 120.420 120.300 -0.170 0.000 2.274 41 Y HA -0.011 4.539 4.550 -0.000 0.000 0.290 41 Y C 1.211 176.753 175.900 -0.597 0.000 1.145 41 Y CA 0.701 58.544 58.100 -0.429 0.000 1.203 41 Y CB -0.206 37.877 38.460 -0.629 0.000 0.984 41 Y HN 0.327 nan 8.280 nan 0.000 0.533 42 F N -1.124 118.924 119.950 0.163 0.000 2.683 42 F HA 0.156 4.683 4.527 -0.000 0.000 0.306 42 F C 1.395 177.227 175.800 0.054 0.000 1.102 42 F CA -0.321 57.730 58.000 0.085 0.000 1.244 42 F CB 0.224 39.263 39.000 0.065 0.000 1.029 42 F HN -0.031 nan 8.300 nan 0.000 0.545 43 E N 0.869 121.162 120.200 0.156 0.000 2.030 43 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 43 E C 1.870 178.512 176.600 0.071 0.000 0.974 43 E CA 0.589 57.052 56.400 0.104 0.000 0.807 43 E CB 0.043 29.788 29.700 0.075 0.000 0.771 43 E HN 0.190 nan 8.360 nan 0.000 0.451 44 K N 1.229 121.655 120.400 0.044 0.000 2.459 44 K HA -0.037 4.283 4.320 -0.000 0.000 0.193 44 K C 2.012 178.628 176.600 0.026 0.000 1.030 44 K CA 0.740 57.041 56.287 0.024 0.000 1.026 44 K CB 0.168 32.669 32.500 0.002 0.000 0.809 44 K HN 0.053 nan 8.250 nan 0.000 0.504 45 S N 0.672 116.401 115.700 0.049 0.000 2.399 45 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 45 S C 1.584 176.226 174.600 0.069 0.000 1.022 45 S CA 0.876 59.114 58.200 0.065 0.000 0.983 45 S CB -0.112 63.172 63.200 0.140 0.000 0.803 45 S HN 0.296 nan 8.310 nan 0.000 0.480 46 K N 1.151 121.595 120.400 0.074 0.000 2.217 46 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 46 K C 1.579 178.199 176.600 0.033 0.000 1.051 46 K CA 1.123 57.442 56.287 0.054 0.000 0.952 46 K CB -0.114 32.417 32.500 0.052 0.000 0.736 46 K HN 0.570 nan 8.250 nan 0.000 0.453 47 E N 0.569 120.786 120.200 0.028 0.000 2.485 47 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 47 E C 1.171 177.776 176.600 0.009 0.000 1.098 47 E CA 0.225 56.634 56.400 0.015 0.000 0.878 47 E CB 0.323 30.029 29.700 0.012 0.000 0.939 47 E HN 0.242 nan 8.360 nan 0.000 0.503 48 Q N -0.734 119.074 119.800 0.014 0.000 2.477 48 Q HA 0.136 4.476 4.340 -0.000 0.000 0.252 48 Q C 2.115 178.121 176.000 0.010 0.000 0.869 48 Q CA 0.270 56.078 55.803 0.008 0.000 0.969 48 Q CB 0.321 29.065 28.738 0.009 0.000 1.144 48 Q HN 0.306 nan 8.270 nan 0.000 0.577 49 L N 0.524 121.758 121.223 0.017 0.000 2.131 49 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 49 L C 2.215 179.090 176.870 0.009 0.000 1.087 49 L CA 1.259 56.108 54.840 0.015 0.000 0.767 49 L CB -0.553 41.520 42.059 0.023 0.000 0.917 49 L HN 0.137 nan 8.230 nan 0.000 0.441 50 T N 0.257 114.817 114.554 0.009 0.000 2.674 50 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 50 T C -0.496 174.203 174.700 -0.003 0.000 1.039 50 T CA 1.329 63.431 62.100 0.004 0.000 1.150 50 T CB -1.110 67.761 68.868 0.005 0.000 0.864 50 T HN 0.190 nan 8.240 nan 0.000 0.427 51 P HA 0.013 nan 4.420 nan 0.000 0.222 51 P C 1.455 178.748 177.300 -0.013 0.000 1.147 51 P CA 0.427 63.521 63.100 -0.010 0.000 0.790 51 P CB -0.119 31.575 31.700 -0.009 0.000 0.780 52 L N -0.861 120.358 121.223 -0.008 0.000 2.093 52 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 52 L C 1.982 178.845 176.870 -0.011 0.000 1.085 52 L CA 1.816 56.652 54.840 -0.007 0.000 0.755 52 L CB -0.822 41.236 42.059 -0.001 0.000 0.904 52 L HN -0.090 nan 8.230 nan 0.000 0.435 53 I N -1.244 119.320 120.570 -0.010 0.000 2.480 53 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 53 I C 1.770 177.873 176.117 -0.023 0.000 1.124 53 I CA 0.511 61.804 61.300 -0.012 0.000 1.444 53 I CB -0.232 37.764 38.000 -0.007 0.000 1.098 53 I HN 0.052 nan 8.210 nan 0.000 0.428 54 K N 1.131 121.517 120.400 -0.023 0.000 2.525 54 K HA -0.074 4.246 4.320 -0.000 0.000 0.192 54 K C 1.749 178.322 176.600 -0.044 0.000 1.029 54 K CA 0.484 56.752 56.287 -0.031 0.000 1.029 54 K CB -0.257 32.228 32.500 -0.024 0.000 0.814 54 K HN 0.144 nan 8.250 nan 0.000 0.503 55 K N 0.455 120.829 120.400 -0.044 0.000 2.280 55 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 55 K C 1.692 178.236 176.600 -0.092 0.000 1.047 55 K CA 1.073 57.326 56.287 -0.056 0.000 0.942 55 K CB -0.034 32.441 32.500 -0.042 0.000 0.739 55 K HN 0.131 nan 8.250 nan 0.000 0.457 56 A N 0.789 123.553 122.820 -0.094 0.000 2.070 56 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 56 A C 2.216 179.701 177.584 -0.165 0.000 1.159 56 A CA 1.598 53.551 52.037 -0.140 0.000 0.656 56 A CB -0.949 17.992 19.000 -0.097 0.000 0.800 56 A HN 0.544 nan 8.150 nan 0.000 0.453 57 G N -1.369 107.361 108.800 -0.116 0.000 2.440 57 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 57 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 57 G C 1.493 176.314 174.900 -0.132 0.000 1.154 57 G CA 1.646 46.682 45.100 -0.107 0.000 0.767 57 G HN 0.507 nan 8.290 nan 0.000 0.552 58 T N -1.229 113.243 114.554 -0.136 0.000 3.105 58 T HA 0.299 4.649 4.350 -0.000 0.000 0.253 58 T C 1.328 175.901 174.700 -0.212 0.000 1.047 58 T CA 0.727 62.744 62.100 -0.139 0.000 0.944 58 T CB 0.192 69.007 68.868 -0.089 0.000 1.016 58 T HN 0.490 nan 8.240 nan 0.000 0.544 59 E N -0.384 119.620 120.200 -0.327 0.000 2.949 59 E HA 0.256 4.606 4.350 -0.000 0.000 0.182 59 E C 1.673 177.537 176.600 -1.227 0.000 1.154 59 E CA -0.152 55.902 56.400 -0.577 0.000 1.205 59 E CB -0.105 29.383 29.700 -0.352 0.000 1.865 59 E HN 0.300 nan 8.360 nan 0.000 0.516 60 L N 1.446 122.160 121.223 -0.849 0.000 2.046 60 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 60 L C 2.530 179.124 176.870 -0.461 0.000 1.077 60 L CA 0.757 55.162 54.840 -0.726 0.000 0.747 60 L CB -0.262 41.654 42.059 -0.239 0.000 0.896 60 L HN 0.155 nan 8.230 nan 0.000 0.432 61 V N 0.125 119.844 119.914 -0.326 0.000 2.407 61 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 61 V C 2.035 178.012 176.094 -0.196 0.000 1.055 61 V CA 1.761 63.943 62.300 -0.195 0.000 1.049 61 V CB -0.758 30.979 31.823 -0.142 0.000 0.662 61 V HN 0.500 nan 8.190 nan 0.000 0.455 62 N N 0.045 118.583 118.700 -0.270 0.000 2.309 62 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 62 N C 1.635 177.134 175.510 -0.019 0.000 1.018 62 N CA 1.222 54.181 53.050 -0.152 0.000 0.876 62 N CB -0.427 37.969 38.487 -0.152 0.000 0.972 62 N HN 0.557 nan 8.380 nan 0.000 0.434 63 F N 0.018 119.859 119.950 -0.181 0.000 2.186 63 F HA -0.050 4.477 4.527 0.000 0.000 0.299 63 F C 1.301 176.869 175.800 -0.385 0.000 1.090 63 F CA 0.069 57.922 58.000 -0.246 0.000 1.307 63 F CB -0.017 38.890 39.000 -0.155 0.000 1.019 63 F HN -0.007 nan 8.300 nan 0.000 0.489 64 L N -0.642 120.411 121.223 -0.283 0.000 2.551 64 L HA -0.084 4.256 4.340 -0.000 0.000 0.228 64 L C 2.234 178.655 176.870 -0.749 0.000 1.153 64 L CA 0.993 55.358 54.840 -0.793 0.000 0.851 64 L CB -0.761 41.144 42.059 -0.258 0.000 0.959 64 L HN -0.012 nan 8.230 nan 0.000 0.451 65 S N -1.270 114.228 115.700 -0.337 0.000 2.475 65 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 65 S C 2.013 176.599 174.600 -0.024 0.000 1.042 65 S CA -0.090 58.025 58.200 -0.141 0.000 0.935 65 S CB -0.168 63.002 63.200 -0.051 0.000 0.801 65 S HN 0.600 nan 8.310 nan 0.000 0.509 66 Y N 0.610 120.813 120.300 -0.162 0.000 2.639 66 Y HA 0.056 4.606 4.550 -0.000 0.000 0.297 66 Y C 1.351 177.321 175.900 0.117 0.000 1.151 66 Y CA 0.323 58.417 58.100 -0.011 0.000 1.335 66 Y CB -0.421 38.055 38.460 0.027 0.000 0.994 66 Y HN 0.133 nan 8.280 nan 0.000 0.548 67 F N 1.414 121.259 119.950 -0.175 0.000 2.021 67 F HA -0.207 4.320 4.527 0.000 0.000 0.297 67 F C 1.093 176.736 175.800 -0.261 0.000 1.152 67 F CA 0.515 58.332 58.000 -0.306 0.000 1.201 67 F CB -1.275 37.682 39.000 -0.073 0.000 0.951 67 F HN -0.102 nan 8.300 nan 0.000 0.504 68 V N 0.491 120.466 119.914 0.101 0.000 2.266 68 V HA 0.257 4.377 4.120 -0.000 0.000 0.271 68 V C 0.005 176.109 176.094 0.016 0.000 1.032 68 V CA -0.236 62.079 62.300 0.025 0.000 0.806 68 V CB 1.013 32.859 31.823 0.038 0.000 1.052 68 V HN 0.324 nan 8.190 nan 0.000 0.449 69 E N 2.791 122.988 120.200 -0.005 0.000 3.823 69 E HA 0.285 4.635 4.350 -0.000 0.000 0.225 69 E C -0.265 176.338 176.600 0.005 0.000 1.257 69 E CA -0.446 55.960 56.400 0.009 0.000 1.684 69 E CB 0.451 30.167 29.700 0.026 0.000 1.550 69 E HN 0.282 nan 8.360 nan 0.000 0.709 70 L N 0.856 122.078 121.223 -0.001 0.000 2.371 70 L HA 0.476 4.816 4.340 -0.000 0.000 0.272 70 L C 0.778 177.643 176.870 -0.008 0.000 1.124 70 L CA 0.651 55.493 54.840 0.002 0.000 0.816 70 L CB 0.841 42.907 42.059 0.013 0.000 1.129 70 L HN 0.538 nan 8.230 nan 0.000 0.448 71 G N 0.499 109.297 108.800 -0.003 0.000 4.275 71 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.226 71 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.226 71 G C 0.047 174.946 174.900 -0.003 0.000 1.391 71 G CA 0.066 45.162 45.100 -0.006 0.000 1.225 71 G HN 0.686 nan 8.290 nan 0.000 0.627 72 T N -1.988 112.567 114.554 0.001 0.000 2.881 72 T HA 0.581 4.931 4.350 -0.000 0.000 0.278 72 T C 0.398 175.099 174.700 0.001 0.000 0.982 72 T CA 0.175 62.276 62.100 0.002 0.000 0.989 72 T CB 1.296 70.167 68.868 0.004 0.000 1.058 72 T HN 0.701 nan 8.240 nan 0.000 0.529 73 Q N 0.213 120.014 119.800 0.001 0.000 2.451 73 Q HA -0.088 4.252 4.340 -0.000 0.000 0.334 73 Q C -2.090 173.910 176.000 -0.000 0.000 1.462 73 Q CA -0.144 55.660 55.803 0.001 0.000 0.876 73 Q CB -1.635 27.105 28.738 0.002 0.000 1.125 73 Q HN 0.785 nan 8.270 nan 0.000 0.358 74 P HA 0.332 nan 4.420 nan 0.000 0.274 74 P C -0.584 176.715 177.300 -0.002 0.000 1.246 74 P CA -0.324 62.774 63.100 -0.002 0.000 0.795 74 P CB 0.736 32.434 31.700 -0.003 0.000 1.006 75 A N 1.535 124.353 122.820 -0.003 0.000 2.444 75 A HA 0.297 4.617 4.320 -0.000 0.000 0.287 75 A C 1.196 178.779 177.584 -0.002 0.000 1.195 75 A CA -0.014 52.022 52.037 -0.002 0.000 0.858 75 A CB -0.692 18.306 19.000 -0.003 0.000 1.117 75 A HN 0.572 nan 8.150 nan 0.000 0.521 76 T N 1.485 116.038 114.554 -0.002 0.000 3.021 76 T HA 0.098 4.448 4.350 -0.000 0.000 0.245 76 T C 0.825 175.524 174.700 -0.001 0.000 1.028 76 T CA 1.139 63.238 62.100 -0.001 0.000 1.139 76 T CB -0.003 68.865 68.868 -0.001 0.000 0.884 76 T HN 0.888 nan 8.240 nan 0.000 0.457 77 Q N 0.000 119.799 119.800 -0.001 0.000 0.000 77 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 77 Q CA 0.000 55.802 55.803 -0.001 0.000 0.000 77 Q CB 0.000 28.738 28.738 -0.001 0.000 0.000 77 Q HN 0.000 nan 8.270 nan 0.000 0.000