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 2j6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFREVIEQR YHQLLSRYIA ELTETSLIQA QKFSRKTIEH QIPPEEIISI DATA SEQUENCE HRKVLKELYP SLPEDVFHSL DFLIEVMIGY GMAYQE 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 D N 0.610 121.057 120.400 0.078 0.000 2.133 2 D HA -0.166 4.475 4.640 0.001 0.000 0.195 2 D C 1.246 177.588 176.300 0.071 0.000 0.997 2 D CA 1.647 55.687 54.000 0.066 0.000 0.840 2 D CB -0.046 40.801 40.800 0.078 0.000 0.947 2 D HN 0.618 nan 8.370 nan 0.000 0.452 3 F N 1.553 121.497 119.950 -0.010 0.000 2.126 3 F HA -0.190 4.338 4.527 0.001 0.000 0.299 3 F C 2.335 178.108 175.800 -0.044 0.000 1.096 3 F CA 1.184 59.157 58.000 -0.045 0.000 1.255 3 F CB -0.092 38.873 39.000 -0.059 0.000 0.997 3 F HN -0.204 nan 8.300 nan 0.000 0.479 4 R N 1.101 121.579 120.500 -0.036 0.000 2.094 4 R HA -0.215 4.126 4.340 0.001 0.000 0.239 4 R C 2.089 178.306 176.300 -0.138 0.000 1.137 4 R CA 2.405 58.453 56.100 -0.087 0.000 0.943 4 R CB -1.034 29.271 30.300 0.009 0.000 0.850 4 R HN 0.452 nan 8.270 nan 0.000 0.433 5 E N -0.626 119.520 120.200 -0.090 0.000 2.085 5 E HA -0.171 4.180 4.350 0.001 0.000 0.194 5 E C 1.942 178.474 176.600 -0.113 0.000 0.994 5 E CA 1.681 58.034 56.400 -0.078 0.000 0.801 5 E CB -0.119 29.552 29.700 -0.049 0.000 0.743 5 E HN 0.161 nan 8.360 nan 0.000 0.453 6 V N 1.780 121.586 119.914 -0.181 0.000 2.332 6 V HA -0.259 3.862 4.120 0.001 0.000 0.248 6 V C 2.349 178.303 176.094 -0.232 0.000 1.055 6 V CA 2.054 64.225 62.300 -0.215 0.000 1.038 6 V CB -0.608 31.052 31.823 -0.273 0.000 0.651 6 V HN 0.381 nan 8.190 nan 0.000 0.450 7 I N -2.363 117.985 120.570 -0.370 0.000 3.030 7 I HA 0.011 4.181 4.170 0.001 0.000 0.270 7 I C 2.164 178.350 176.117 0.116 0.000 1.211 7 I CA 1.080 62.273 61.300 -0.177 0.000 1.479 7 I CB -0.563 37.171 38.000 -0.443 0.000 1.105 7 I HN 0.205 nan 8.210 nan 0.000 0.447 8 E N 1.367 121.576 120.200 0.016 0.000 2.031 8 E HA -0.272 4.078 4.350 0.001 0.000 0.193 8 E C 2.232 178.893 176.600 0.101 0.000 0.994 8 E CA 1.614 58.055 56.400 0.069 0.000 0.800 8 E CB -0.164 29.539 29.700 0.006 0.000 0.752 8 E HN 0.587 nan 8.360 nan 0.000 0.447 9 Q N 0.272 120.090 119.800 0.031 0.000 2.084 9 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 9 Q C 2.211 178.256 176.000 0.076 0.000 0.978 9 Q CA 1.305 57.123 55.803 0.024 0.000 0.844 9 Q CB 0.026 28.748 28.738 -0.027 0.000 0.898 9 Q HN -0.050 nan 8.270 nan 0.000 0.426 10 R N -0.583 119.967 120.500 0.083 0.000 2.096 10 R HA -0.183 4.158 4.340 0.001 0.000 0.235 10 R C 1.806 178.138 176.300 0.053 0.000 1.127 10 R CA 1.488 57.649 56.100 0.101 0.000 0.968 10 R CB -0.690 29.709 30.300 0.166 0.000 0.861 10 R HN 0.377 nan 8.270 nan 0.000 0.440 11 Y N -0.171 120.076 120.300 -0.087 0.000 2.181 11 Y HA -0.264 4.287 4.550 0.001 0.000 0.288 11 Y C 2.306 178.106 175.900 -0.166 0.000 1.146 11 Y CA 2.318 60.231 58.100 -0.312 0.000 1.164 11 Y CB -0.385 37.890 38.460 -0.308 0.000 0.982 11 Y HN 0.382 nan 8.280 nan 0.000 0.515 12 H N -0.120 118.914 119.070 -0.060 0.000 2.319 12 H HA -0.246 4.310 4.556 0.001 0.000 0.297 12 H C 2.413 177.650 175.328 -0.153 0.000 1.097 12 H CA 2.557 58.542 56.048 -0.106 0.000 1.285 12 H CB -0.243 29.485 29.762 -0.056 0.000 1.368 12 H HN 0.446 nan 8.280 nan 0.000 0.495 13 Q N -0.648 119.142 119.800 -0.017 0.000 2.079 13 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 13 Q C 1.958 177.872 176.000 -0.142 0.000 0.974 13 Q CA 1.248 57.021 55.803 -0.051 0.000 0.840 13 Q CB 0.107 28.852 28.738 0.011 0.000 0.898 13 Q HN 0.394 nan 8.270 nan 0.000 0.430 14 L N 0.452 121.551 121.223 -0.206 0.000 2.005 14 L HA -0.156 4.185 4.340 0.001 0.000 0.207 14 L C 2.325 179.015 176.870 -0.299 0.000 1.072 14 L CA 1.177 55.869 54.840 -0.246 0.000 0.744 14 L CB -1.268 40.597 42.059 -0.323 0.000 0.895 14 L HN 0.287 nan 8.230 nan 0.000 0.433 15 L N -0.390 120.525 121.223 -0.513 0.000 1.971 15 L HA -0.281 4.060 4.340 0.001 0.000 0.215 15 L C 2.828 179.575 176.870 -0.205 0.000 1.072 15 L CA 2.355 56.943 54.840 -0.420 0.000 0.758 15 L CB -0.955 40.735 42.059 -0.616 0.000 0.889 15 L HN 0.514 nan 8.230 nan 0.000 0.433 16 S N -0.588 114.942 115.700 -0.283 0.000 2.370 16 S HA -0.324 4.147 4.470 0.001 0.000 0.226 16 S C 2.220 176.740 174.600 -0.132 0.000 1.033 16 S CA 1.439 59.502 58.200 -0.228 0.000 1.011 16 S CB -0.811 62.182 63.200 -0.345 0.000 0.852 16 S HN 0.602 nan 8.310 nan 0.000 0.457 17 R N -0.231 120.200 120.500 -0.115 0.000 2.073 17 R HA -0.146 4.195 4.340 0.001 0.000 0.234 17 R C 2.308 178.583 176.300 -0.042 0.000 1.134 17 R CA 1.553 57.612 56.100 -0.068 0.000 0.952 17 R CB -0.729 29.541 30.300 -0.051 0.000 0.850 17 R HN 0.596 nan 8.270 nan 0.000 0.433 18 Y N 1.032 121.260 120.300 -0.120 0.000 2.097 18 Y HA -0.248 4.303 4.550 0.001 0.000 0.282 18 Y C 2.059 177.922 175.900 -0.062 0.000 1.152 18 Y CA 2.206 60.251 58.100 -0.092 0.000 1.136 18 Y CB -0.214 38.179 38.460 -0.111 0.000 0.975 18 Y HN 0.042 nan 8.280 nan 0.000 0.498 19 I N 0.162 120.619 120.570 -0.189 0.000 2.335 19 I HA -0.374 3.796 4.170 0.001 0.000 0.251 19 I C 2.516 178.513 176.117 -0.200 0.000 1.129 19 I CA 1.384 62.570 61.300 -0.191 0.000 1.402 19 I CB -0.489 37.515 38.000 0.007 0.000 1.069 19 I HN 0.399 nan 8.210 nan 0.000 0.424 20 A N -0.539 122.187 122.820 -0.156 0.000 1.975 20 A HA -0.052 4.269 4.320 0.001 0.000 0.215 20 A C 2.214 179.716 177.584 -0.137 0.000 1.170 20 A CA 1.007 52.975 52.037 -0.115 0.000 0.656 20 A CB -0.071 18.882 19.000 -0.079 0.000 0.821 20 A HN 0.286 nan 8.150 nan 0.000 0.449 21 E N -0.962 119.132 120.200 -0.176 0.000 2.256 21 E HA 0.209 4.559 4.350 0.001 0.000 0.198 21 E C 0.244 176.731 176.600 -0.188 0.000 0.908 21 E CA 0.213 56.530 56.400 -0.139 0.000 0.915 21 E CB 0.012 29.661 29.700 -0.084 0.000 0.890 21 E HN 0.452 nan 8.360 nan 0.000 0.484 22 L N 2.271 123.271 121.223 -0.371 0.000 3.717 22 L HA -0.184 4.157 4.340 0.001 0.000 0.414 22 L C 0.083 176.890 176.870 -0.105 0.000 1.228 22 L CA 0.608 55.192 54.840 -0.426 0.000 0.918 22 L CB -2.103 39.761 42.059 -0.326 0.000 1.865 22 L HN 0.154 nan 8.230 nan 0.000 0.922 23 T N -5.494 109.054 114.554 -0.009 0.000 2.943 23 T HA 0.333 4.683 4.350 0.001 0.000 0.284 23 T C 0.975 175.751 174.700 0.127 0.000 1.015 23 T CA -0.465 61.666 62.100 0.051 0.000 1.042 23 T CB 2.456 71.340 68.868 0.027 0.000 1.055 23 T HN 0.252 nan 8.240 nan 0.000 0.500 24 E N 0.181 120.431 120.200 0.084 0.000 2.097 24 E HA -0.237 4.113 4.350 0.001 0.000 0.196 24 E C 2.015 178.655 176.600 0.066 0.000 1.000 24 E CA 1.912 58.356 56.400 0.073 0.000 0.804 24 E CB -0.230 29.496 29.700 0.044 0.000 0.740 24 E HN 0.857 nan 8.360 nan 0.000 0.454 25 T N -0.467 114.121 114.554 0.058 0.000 2.821 25 T HA -0.111 4.239 4.350 0.001 0.000 0.267 25 T C 1.996 176.728 174.700 0.053 0.000 1.046 25 T CA 1.980 64.107 62.100 0.044 0.000 1.139 25 T CB -0.138 68.749 68.868 0.031 0.000 0.871 25 T HN 0.244 nan 8.240 nan 0.000 0.454 26 S N 1.466 117.221 115.700 0.091 0.000 2.355 26 S HA -0.013 4.457 4.470 0.001 0.000 0.222 26 S C 1.950 176.595 174.600 0.074 0.000 1.031 26 S CA 0.935 59.203 58.200 0.113 0.000 0.993 26 S CB -0.887 62.435 63.200 0.203 0.000 0.859 26 S HN 0.360 nan 8.310 nan 0.000 0.453 27 L N 1.899 123.165 121.223 0.071 0.000 1.994 27 L HA 0.121 4.462 4.340 0.001 0.000 0.208 27 L C 2.288 179.110 176.870 -0.080 0.000 1.071 27 L CA 1.417 56.171 54.840 -0.143 0.000 0.745 27 L CB -0.836 41.149 42.059 -0.124 0.000 0.892 27 L HN 0.302 nan 8.230 nan 0.000 0.431 28 I N -0.603 119.958 120.570 -0.015 0.000 2.479 28 I HA -0.357 3.813 4.170 0.001 0.000 0.258 28 I C 2.208 178.336 176.117 0.019 0.000 1.165 28 I CA 0.776 62.078 61.300 0.004 0.000 1.422 28 I CB -0.159 37.852 38.000 0.019 0.000 1.087 28 I HN 0.454 nan 8.210 nan 0.000 0.441 29 Q N 0.027 119.836 119.800 0.015 0.000 2.172 29 Q HA -0.070 4.271 4.340 0.001 0.000 0.200 29 Q C 2.452 178.500 176.000 0.080 0.000 0.964 29 Q CA 1.455 57.283 55.803 0.042 0.000 0.855 29 Q CB -0.558 28.192 28.738 0.020 0.000 0.918 29 Q HN 0.561 nan 8.270 nan 0.000 0.444 30 A N 1.278 124.112 122.820 0.023 0.000 2.032 30 A HA -0.263 4.057 4.320 0.001 0.000 0.221 30 A C 1.990 179.681 177.584 0.177 0.000 1.165 30 A CA 1.695 53.781 52.037 0.083 0.000 0.645 30 A CB -0.395 18.591 19.000 -0.024 0.000 0.807 30 A HN 0.486 nan 8.150 nan 0.000 0.453 31 Q N -0.830 119.033 119.800 0.105 0.000 2.269 31 Q HA -0.014 4.327 4.340 0.001 0.000 0.201 31 Q C 1.922 177.983 176.000 0.102 0.000 0.946 31 Q CA 1.156 57.013 55.803 0.090 0.000 0.877 31 Q CB -0.080 28.687 28.738 0.047 0.000 0.963 31 Q HN 0.634 nan 8.270 nan 0.000 0.472 32 K N 0.443 120.915 120.400 0.120 0.000 2.021 32 K HA -0.078 4.242 4.320 0.001 0.000 0.205 32 K C 1.768 178.455 176.600 0.145 0.000 1.047 32 K CA 0.873 57.225 56.287 0.109 0.000 0.943 32 K CB -0.188 32.373 32.500 0.102 0.000 0.725 32 K HN 0.017 nan 8.250 nan 0.000 0.439 33 F N 2.375 122.358 119.950 0.054 0.000 2.039 33 F HA -0.391 4.137 4.527 0.001 0.000 0.296 33 F C 2.530 178.378 175.800 0.081 0.000 1.119 33 F CA 2.412 60.458 58.000 0.077 0.000 1.211 33 F CB -0.713 38.348 39.000 0.101 0.000 0.956 33 F HN 0.095 nan 8.300 nan 0.000 0.496 34 S N -0.133 115.663 115.700 0.160 0.000 2.400 34 S HA -0.244 4.227 4.470 0.001 0.000 0.232 34 S C 2.033 176.614 174.600 -0.033 0.000 1.025 34 S CA 1.329 59.555 58.200 0.044 0.000 0.993 34 S CB -0.716 62.548 63.200 0.107 0.000 0.808 34 S HN 0.520 nan 8.310 nan 0.000 0.478 35 R N 1.875 122.371 120.500 -0.006 0.000 2.092 35 R HA 0.000 4.341 4.340 0.001 0.000 0.231 35 R C 2.558 178.852 176.300 -0.011 0.000 1.119 35 R CA 1.670 57.766 56.100 -0.007 0.000 0.970 35 R CB -0.266 30.043 30.300 0.015 0.000 0.864 35 R HN 0.789 nan 8.270 nan 0.000 0.440 36 K N 0.252 120.634 120.400 -0.030 0.000 2.137 36 K HA -0.034 4.287 4.320 0.001 0.000 0.202 36 K C 1.901 178.540 176.600 0.064 0.000 1.052 36 K CA 1.676 57.986 56.287 0.038 0.000 0.961 36 K CB -0.144 32.386 32.500 0.050 0.000 0.741 36 K HN 0.112 nan 8.250 nan 0.000 0.452 37 T N -0.269 114.192 114.554 -0.155 0.000 2.821 37 T HA -0.063 4.288 4.350 0.001 0.000 0.267 37 T C 2.026 176.730 174.700 0.007 0.000 1.046 37 T CA 1.068 63.116 62.100 -0.087 0.000 1.139 37 T CB -0.434 68.258 68.868 -0.294 0.000 0.871 37 T HN 0.213 nan 8.240 nan 0.000 0.454 38 I N 1.623 122.171 120.570 -0.037 0.000 2.202 38 I HA -0.104 4.067 4.170 0.001 0.000 0.242 38 I C 2.954 179.055 176.117 -0.027 0.000 1.091 38 I CA 1.780 63.049 61.300 -0.052 0.000 1.368 38 I CB -0.390 37.560 38.000 -0.083 0.000 1.058 38 I HN 0.386 nan 8.210 nan 0.000 0.410 39 E N 0.427 120.623 120.200 -0.006 0.000 2.265 39 E HA -0.241 4.110 4.350 0.001 0.000 0.196 39 E C 0.972 177.496 176.600 -0.128 0.000 0.996 39 E CA 1.204 57.577 56.400 -0.046 0.000 0.832 39 E CB 0.031 29.712 29.700 -0.031 0.000 0.756 39 E HN 0.608 nan 8.360 nan 0.000 0.491 40 H N 0.278 119.263 119.070 -0.142 0.000 2.507 40 H HA 0.231 4.788 4.556 0.001 0.000 0.294 40 H C -0.244 175.033 175.328 -0.086 0.000 1.064 40 H CA 0.163 56.079 56.048 -0.219 0.000 1.138 40 H CB 0.320 29.758 29.762 -0.540 0.000 1.515 40 H HN 0.136 nan 8.280 nan 0.000 0.547 41 Q N 0.232 120.068 119.800 0.060 0.000 2.475 41 Q HA -0.163 4.178 4.340 0.001 0.000 0.280 41 Q C -0.589 175.495 176.000 0.139 0.000 1.234 41 Q CA 0.218 56.089 55.803 0.113 0.000 0.873 41 Q CB -1.210 27.595 28.738 0.111 0.000 1.256 41 Q HN 0.486 nan 8.270 nan 0.000 0.475 42 I N 2.408 123.048 120.570 0.117 0.000 2.379 42 I HA 0.193 4.363 4.170 0.001 0.000 0.290 42 I C -1.244 174.929 176.117 0.094 0.000 1.063 42 I CA -1.580 59.786 61.300 0.111 0.000 1.351 42 I CB -0.043 38.017 38.000 0.101 0.000 1.410 42 I HN 0.009 nan 8.210 nan 0.000 0.505 43 P HA 0.296 nan 4.420 nan 0.000 0.278 43 P C -2.251 175.101 177.300 0.086 0.000 1.258 43 P CA -1.600 61.590 63.100 0.150 0.000 0.811 43 P CB 0.361 32.170 31.700 0.182 0.000 1.063 44 P HA -0.160 nan 4.420 nan 0.000 0.220 44 P C 1.268 178.586 177.300 0.031 0.000 1.148 44 P CA 1.496 64.618 63.100 0.037 0.000 0.803 44 P CB -0.040 31.682 31.700 0.036 0.000 0.782 45 E N 0.957 121.190 120.200 0.054 0.000 2.106 45 E HA -0.212 4.139 4.350 0.001 0.000 0.192 45 E C 1.921 178.539 176.600 0.031 0.000 0.984 45 E CA 1.074 57.498 56.400 0.039 0.000 0.806 45 E CB -0.991 28.738 29.700 0.048 0.000 0.750 45 E HN 0.370 nan 8.360 nan 0.000 0.458 46 E N 0.509 120.732 120.200 0.038 0.000 2.216 46 E HA -0.072 4.278 4.350 0.001 0.000 0.192 46 E C 2.134 178.740 176.600 0.009 0.000 0.988 46 E CA 0.310 56.729 56.400 0.031 0.000 0.834 46 E CB 0.135 29.863 29.700 0.047 0.000 0.772 46 E HN 0.189 nan 8.360 nan 0.000 0.479 47 I N 1.877 122.449 120.570 0.003 0.000 2.286 47 I HA -0.274 3.897 4.170 0.001 0.000 0.248 47 I C 2.307 178.386 176.117 -0.064 0.000 1.115 47 I CA 0.905 62.182 61.300 -0.039 0.000 1.392 47 I CB -0.859 37.141 38.000 0.000 0.000 1.065 47 I HN 0.231 nan 8.210 nan 0.000 0.418 48 I N 0.634 121.193 120.570 -0.018 0.000 2.315 48 I HA -0.177 3.993 4.170 0.001 0.000 0.248 48 I C 2.621 178.768 176.117 0.051 0.000 1.117 48 I CA 1.054 62.362 61.300 0.014 0.000 1.404 48 I CB -1.615 36.394 38.000 0.016 0.000 1.071 48 I HN 0.141 nan 8.210 nan 0.000 0.419 49 S N 1.584 117.302 115.700 0.030 0.000 2.370 49 S HA -0.111 4.360 4.470 0.001 0.000 0.226 49 S C 2.132 176.744 174.600 0.020 0.000 1.033 49 S CA 1.171 59.392 58.200 0.035 0.000 1.011 49 S CB -0.409 62.806 63.200 0.026 0.000 0.852 49 S HN 0.347 nan 8.310 nan 0.000 0.457 50 I N 0.988 121.539 120.570 -0.031 0.000 2.069 50 I HA -0.313 3.857 4.170 0.001 0.000 0.237 50 I C 2.498 178.582 176.117 -0.055 0.000 1.053 50 I CA 2.047 63.290 61.300 -0.094 0.000 1.311 50 I CB -0.525 37.335 38.000 -0.233 0.000 1.030 50 I HN 0.329 nan 8.210 nan 0.000 0.398 51 H N 0.605 119.559 119.070 -0.194 0.000 2.390 51 H HA -0.229 4.328 4.556 0.002 0.000 0.298 51 H C 2.433 177.847 175.328 0.145 0.000 1.106 51 H CA 1.967 58.054 56.048 0.065 0.000 1.297 51 H CB 0.009 29.819 29.762 0.081 0.000 1.375 51 H HN 0.098 nan 8.280 nan 0.000 0.509 52 R N 0.790 121.434 120.500 0.240 0.000 2.070 52 R HA -0.157 4.184 4.340 0.001 0.000 0.233 52 R C 2.341 178.712 176.300 0.119 0.000 1.137 52 R CA 1.798 58.037 56.100 0.232 0.000 0.945 52 R CB -0.229 30.181 30.300 0.182 0.000 0.845 52 R HN 0.301 nan 8.270 nan 0.000 0.430 53 K N 0.194 120.624 120.400 0.049 0.000 2.020 53 K HA -0.139 4.181 4.320 0.001 0.000 0.212 53 K C 1.950 178.560 176.600 0.017 0.000 1.050 53 K CA 1.933 58.217 56.287 -0.005 0.000 0.929 53 K CB -0.097 32.401 32.500 -0.003 0.000 0.714 53 K HN 0.104 nan 8.250 nan 0.000 0.443 54 V N 1.360 121.316 119.914 0.069 0.000 2.427 54 V HA -0.223 3.898 4.120 0.001 0.000 0.248 54 V C 2.258 178.366 176.094 0.025 0.000 1.051 54 V CA 1.305 63.667 62.300 0.102 0.000 1.048 54 V CB -0.279 31.655 31.823 0.185 0.000 0.666 54 V HN 0.326 nan 8.190 nan 0.000 0.456 55 L N -0.143 121.109 121.223 0.048 0.000 2.131 55 L HA -0.021 4.320 4.340 0.001 0.000 0.206 55 L C 2.332 179.355 176.870 0.255 0.000 1.087 55 L CA 1.767 56.695 54.840 0.146 0.000 0.767 55 L CB -0.632 41.576 42.059 0.248 0.000 0.917 55 L HN 0.143 nan 8.230 nan 0.000 0.441 56 K N 0.676 121.154 120.400 0.129 0.000 2.001 56 K HA -0.270 4.051 4.320 0.001 0.000 0.223 56 K C 1.987 178.546 176.600 -0.068 0.000 1.055 56 K CA 2.372 58.547 56.287 -0.186 0.000 0.965 56 K CB -0.637 31.638 32.500 -0.375 0.000 0.730 56 K HN 0.475 nan 8.250 nan 0.000 0.449 57 E N -0.090 120.075 120.200 -0.058 0.000 2.097 57 E HA -0.208 4.143 4.350 0.001 0.000 0.196 57 E C 2.106 178.647 176.600 -0.097 0.000 1.000 57 E CA 1.567 57.947 56.400 -0.034 0.000 0.804 57 E CB -0.207 29.521 29.700 0.047 0.000 0.740 57 E HN 0.250 nan 8.360 nan 0.000 0.454 58 L N -0.674 120.400 121.223 -0.249 0.000 2.093 58 L HA -0.139 4.202 4.340 0.001 0.000 0.208 58 L C 0.547 176.864 176.870 -0.921 0.000 1.085 58 L CA 1.078 55.488 54.840 -0.718 0.000 0.755 58 L CB -0.032 41.400 42.059 -1.046 0.000 0.904 58 L HN 0.208 nan 8.230 nan 0.000 0.435 59 Y N -1.541 118.813 120.300 0.090 0.000 2.513 59 Y HA 0.241 4.791 4.550 0.001 0.000 0.341 59 Y C -1.672 174.322 175.900 0.157 0.000 1.075 59 Y CA -1.631 56.535 58.100 0.111 0.000 1.190 59 Y CB 0.219 38.746 38.460 0.112 0.000 1.111 59 Y HN -0.072 nan 8.280 nan 0.000 0.644 60 P HA -0.168 nan 4.420 nan 0.000 0.223 60 P C 1.051 178.439 177.300 0.146 0.000 1.144 60 P CA 1.568 64.723 63.100 0.091 0.000 0.783 60 P CB 0.390 32.109 31.700 0.032 0.000 0.771 61 S N -2.310 113.502 115.700 0.186 0.000 2.578 61 S HA 0.169 4.640 4.470 0.001 0.000 0.231 61 S C 0.700 175.401 174.600 0.168 0.000 0.994 61 S CA -0.567 57.727 58.200 0.156 0.000 0.956 61 S CB -0.865 62.396 63.200 0.101 0.000 0.870 61 S HN -0.023 nan 8.310 nan 0.000 0.494 62 L N 2.501 123.864 121.223 0.232 0.000 2.554 62 L HA 0.141 4.482 4.340 0.001 0.000 0.293 62 L C -2.064 174.852 176.870 0.076 0.000 1.252 62 L CA -1.270 53.635 54.840 0.108 0.000 0.862 62 L CB -0.058 42.015 42.059 0.024 0.000 1.113 62 L HN 0.114 nan 8.230 nan 0.000 0.510 63 P HA -0.107 nan 4.420 nan 0.000 0.261 63 P C 0.201 177.496 177.300 -0.009 0.000 1.165 63 P CA 0.285 63.376 63.100 -0.014 0.000 0.759 63 P CB 0.517 32.186 31.700 -0.051 0.000 0.772 64 E N 2.353 122.619 120.200 0.110 0.000 2.267 64 E HA -0.222 4.129 4.350 0.001 0.000 0.197 64 E C 1.019 177.652 176.600 0.055 0.000 0.998 64 E CA 1.490 57.983 56.400 0.153 0.000 0.830 64 E CB -0.363 29.431 29.700 0.157 0.000 0.751 64 E HN 0.374 nan 8.360 nan 0.000 0.491 65 D N -0.709 119.746 120.400 0.092 0.000 2.178 65 D HA -0.142 4.499 4.640 0.001 0.000 0.201 65 D C 1.951 178.243 176.300 -0.013 0.000 0.980 65 D CA 1.098 55.167 54.000 0.114 0.000 0.842 65 D CB -0.314 40.521 40.800 0.059 0.000 0.948 65 D HN 0.231 nan 8.370 nan 0.000 0.472 66 V N -0.040 119.761 119.914 -0.189 0.000 2.427 66 V HA -0.233 3.888 4.120 0.001 0.000 0.248 66 V C 1.870 177.784 176.094 -0.300 0.000 1.051 66 V CA 1.437 63.554 62.300 -0.306 0.000 1.048 66 V CB -0.527 31.033 31.823 -0.438 0.000 0.666 66 V HN -0.060 nan 8.190 nan 0.000 0.456 67 F N 0.413 120.338 119.950 -0.041 0.000 2.206 67 F HA 0.027 4.554 4.527 0.001 0.000 0.298 67 F C 2.562 178.304 175.800 -0.096 0.000 1.090 67 F CA 1.541 59.489 58.000 -0.086 0.000 1.323 67 F CB -1.145 37.763 39.000 -0.153 0.000 1.028 67 F HN 0.296 nan 8.300 nan 0.000 0.492 68 H N -0.352 118.842 119.070 0.207 0.000 2.387 68 H HA -0.125 4.432 4.556 0.002 0.000 0.299 68 H C 2.538 177.942 175.328 0.127 0.000 1.090 68 H CA 1.682 57.816 56.048 0.143 0.000 1.332 68 H CB -0.909 28.913 29.762 0.099 0.000 1.386 68 H HN 0.300 nan 8.280 nan 0.000 0.516 69 S N 0.924 116.729 115.700 0.175 0.000 2.382 69 S HA -0.103 4.367 4.470 0.001 0.000 0.228 69 S C 2.297 177.008 174.600 0.184 0.000 1.027 69 S CA 0.844 59.120 58.200 0.127 0.000 0.991 69 S CB -0.715 62.506 63.200 0.036 0.000 0.823 69 S HN 0.310 nan 8.310 nan 0.000 0.469 70 L N 1.400 122.724 121.223 0.168 0.000 2.083 70 L HA -0.099 4.242 4.340 0.001 0.000 0.209 70 L C 2.403 179.380 176.870 0.179 0.000 1.083 70 L CA 1.522 56.465 54.840 0.172 0.000 0.752 70 L CB -0.800 41.377 42.059 0.196 0.000 0.899 70 L HN 0.292 nan 8.230 nan 0.000 0.433 71 D N -0.228 120.293 120.400 0.201 0.000 2.221 71 D HA -0.229 4.412 4.640 0.001 0.000 0.204 71 D C 1.891 178.295 176.300 0.174 0.000 0.982 71 D CA 1.359 55.466 54.000 0.179 0.000 0.857 71 D CB -0.087 40.837 40.800 0.208 0.000 0.934 71 D HN 0.307 nan 8.370 nan 0.000 0.475 72 F N 0.743 120.741 119.950 0.080 0.000 2.270 72 F HA -0.030 4.497 4.527 0.000 0.000 0.295 72 F C 2.027 177.859 175.800 0.052 0.000 1.087 72 F CA 0.287 58.325 58.000 0.063 0.000 1.365 72 F CB -0.020 39.015 39.000 0.058 0.000 1.056 72 F HN -0.148 nan 8.300 nan 0.000 0.506 73 L N 0.751 122.120 121.223 0.243 0.000 2.093 73 L HA -0.112 4.229 4.340 0.001 0.000 0.208 73 L C 2.044 178.925 176.870 0.018 0.000 1.085 73 L CA 1.710 56.621 54.840 0.118 0.000 0.755 73 L CB -0.826 41.305 42.059 0.119 0.000 0.904 73 L HN 0.238 nan 8.230 nan 0.000 0.435 74 I N -0.313 120.280 120.570 0.038 0.000 2.151 74 I HA -0.322 3.849 4.170 0.001 0.000 0.243 74 I C 2.505 178.609 176.117 -0.022 0.000 1.080 74 I CA 1.672 62.982 61.300 0.017 0.000 1.339 74 I CB -0.289 37.736 38.000 0.041 0.000 1.039 74 I HN 0.346 nan 8.210 nan 0.000 0.409 75 E N 0.577 120.729 120.200 -0.080 0.000 2.077 75 E HA -0.160 4.191 4.350 0.001 0.000 0.193 75 E C 2.134 178.641 176.600 -0.156 0.000 0.989 75 E CA 1.218 57.537 56.400 -0.135 0.000 0.800 75 E CB -0.049 29.526 29.700 -0.209 0.000 0.746 75 E HN 0.262 nan 8.360 nan 0.000 0.452 76 V N 0.494 120.276 119.914 -0.220 0.000 2.255 76 V HA -0.330 3.791 4.120 0.001 0.000 0.247 76 V C 2.414 178.561 176.094 0.088 0.000 1.051 76 V CA 1.898 64.144 62.300 -0.091 0.000 1.018 76 V CB -0.558 31.222 31.823 -0.070 0.000 0.641 76 V HN 0.372 nan 8.190 nan 0.000 0.445 77 M N -0.551 119.081 119.600 0.054 0.000 2.088 77 M HA -0.207 4.274 4.480 0.001 0.000 0.256 77 M C 2.203 178.608 176.300 0.175 0.000 1.071 77 M CA 1.869 57.231 55.300 0.104 0.000 1.097 77 M CB -1.276 31.335 32.600 0.019 0.000 1.315 77 M HN 0.280 nan 8.290 nan 0.000 0.406 78 I N -0.414 120.206 120.570 0.084 0.000 2.161 78 I HA -0.367 3.804 4.170 0.001 0.000 0.246 78 I C 2.398 178.562 176.117 0.078 0.000 1.048 78 I CA 1.796 63.136 61.300 0.067 0.000 1.314 78 I CB -1.292 36.721 38.000 0.021 0.000 1.014 78 I HN 0.426 nan 8.210 nan 0.000 0.418 79 G N -0.505 108.334 108.800 0.066 0.000 2.440 79 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 79 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 79 G C 1.450 176.336 174.900 -0.023 0.000 1.154 79 G CA 0.873 45.973 45.100 -0.001 0.000 0.767 79 G HN 0.325 nan 8.290 nan 0.000 0.552 80 Y N 1.097 121.408 120.300 0.018 0.000 2.128 80 Y HA -0.060 4.491 4.550 0.002 0.000 0.284 80 Y C 3.093 179.047 175.900 0.089 0.000 1.154 80 Y CA 1.157 59.283 58.100 0.044 0.000 1.149 80 Y CB -0.676 37.804 38.460 0.033 0.000 0.976 80 Y HN 0.209 nan 8.280 nan 0.000 0.505 81 G N -0.804 108.147 108.800 0.252 0.000 2.450 81 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 81 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 81 G C 1.670 176.649 174.900 0.132 0.000 1.130 81 G CA 1.006 46.244 45.100 0.229 0.000 0.760 81 G HN 0.314 nan 8.290 nan 0.000 0.557 82 M N 0.343 119.980 119.600 0.061 0.000 2.160 82 M HA 0.090 4.571 4.480 0.001 0.000 0.264 82 M C 3.086 179.369 176.300 -0.028 0.000 1.073 82 M CA 1.173 56.467 55.300 -0.009 0.000 1.142 82 M CB -0.147 32.440 32.600 -0.020 0.000 1.358 82 M HN 0.317 nan 8.290 nan 0.000 0.422 83 A N -0.377 122.433 122.820 -0.017 0.000 1.940 83 A HA -0.256 4.065 4.320 0.001 0.000 0.219 83 A C 1.981 179.600 177.584 0.058 0.000 1.176 83 A CA 1.537 53.563 52.037 -0.018 0.000 0.631 83 A CB -1.268 17.680 19.000 -0.087 0.000 0.814 83 A HN 0.712 nan 8.150 nan 0.000 0.446 84 Y N 0.094 120.396 120.300 0.003 0.000 2.293 84 Y HA -0.238 4.313 4.550 0.001 0.000 0.291 84 Y C 2.384 178.288 175.900 0.007 0.000 1.137 84 Y CA 1.471 59.582 58.100 0.018 0.000 1.202 84 Y CB -0.031 38.454 38.460 0.041 0.000 0.990 84 Y HN 0.319 nan 8.280 nan 0.000 0.537 85 Q N 1.551 121.122 119.800 -0.382 0.000 2.016 85 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 85 Q C 0.632 176.507 176.000 -0.208 0.000 0.978 85 Q CA 1.376 56.922 55.803 -0.428 0.000 0.833 85 Q CB -0.763 27.813 28.738 -0.270 0.000 0.895 85 Q HN 0.658 nan 8.270 nan 0.000 0.427 86 E N 0.000 120.133 120.200 -0.111 0.000 2.725 86 E HA 0.000 4.351 4.350 0.001 0.000 0.291 86 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 86 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 86 E HN 0.000 nan 8.360 nan 0.000 0.440