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 3prm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.224 176.300 -0.127 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 3.505 123.206 119.800 -0.165 0.000 2.286 2 Q HA 0.738 5.079 4.340 0.002 0.000 0.257 2 Q C -1.104 174.667 176.000 -0.381 0.000 0.941 2 Q CA -0.502 55.137 55.803 -0.274 0.000 0.912 2 Q CB 0.980 29.539 28.738 -0.299 0.000 1.192 2 Q HN 0.690 nan 8.270 nan 0.000 0.410 3 I N -0.703 119.609 120.570 -0.429 0.000 3.108 3 I HA 0.632 4.803 4.170 0.002 0.000 0.312 3 I C -1.307 174.465 176.117 -0.574 0.000 1.095 3 I CA -1.234 59.797 61.300 -0.448 0.000 1.000 3 I CB 1.639 39.504 38.000 -0.226 0.000 1.229 3 I HN 0.379 nan 8.210 nan 0.000 0.454 4 F N 2.082 122.010 119.950 -0.037 0.000 2.508 4 F HA 0.708 5.235 4.527 0.001 0.000 0.325 4 F C -0.289 175.481 175.800 -0.050 0.000 1.090 4 F CA -0.909 57.069 58.000 -0.038 0.000 0.945 4 F CB 2.195 41.176 39.000 -0.032 0.000 1.156 4 F HN 0.111 nan 8.300 nan 0.000 0.463 5 V N 2.781 122.777 119.914 0.138 0.000 2.483 5 V HA 0.355 4.476 4.120 0.002 0.000 0.297 5 V C -0.485 175.612 176.094 0.006 0.000 1.027 5 V CA -1.206 61.119 62.300 0.042 0.000 0.855 5 V CB 1.714 33.547 31.823 0.018 0.000 0.995 5 V HN 0.641 nan 8.190 nan 0.000 0.424 6 K N 3.541 123.887 120.400 -0.091 0.000 2.253 6 K HA 0.517 4.839 4.320 0.002 0.000 0.277 6 K C 0.496 177.055 176.600 -0.069 0.000 1.053 6 K CA -0.265 55.945 56.287 -0.128 0.000 0.892 6 K CB 1.092 33.408 32.500 -0.307 0.000 1.102 6 K HN 0.908 nan 8.250 nan 0.000 0.469 7 T N 1.205 115.749 114.554 -0.016 0.000 2.770 7 T HA 0.063 4.414 4.350 0.002 0.000 0.281 7 T C 1.242 175.962 174.700 0.032 0.000 0.981 7 T CA -0.808 61.301 62.100 0.014 0.000 0.955 7 T CB 0.566 69.442 68.868 0.013 0.000 1.060 7 T HN 0.478 nan 8.240 nan 0.000 0.531 8 L N 1.425 122.672 121.223 0.039 0.000 2.081 8 L HA -0.033 4.308 4.340 0.002 0.000 0.212 8 L C 2.777 179.667 176.870 0.033 0.000 1.080 8 L CA 2.749 57.615 54.840 0.043 0.000 0.754 8 L CB -1.427 40.651 42.059 0.032 0.000 0.893 8 L HN 1.071 nan 8.230 nan 0.000 0.433 9 T N -4.077 110.490 114.554 0.022 0.000 3.148 9 T HA 0.275 4.626 4.350 0.002 0.000 0.253 9 T C 1.448 176.155 174.700 0.012 0.000 1.134 9 T CA 0.477 62.587 62.100 0.015 0.000 1.051 9 T CB -0.312 68.562 68.868 0.010 0.000 0.959 9 T HN 0.586 nan 8.240 nan 0.000 0.525 10 G N 1.449 110.257 108.800 0.013 0.000 2.176 10 G HA2 -0.290 3.671 3.960 0.002 0.000 0.253 10 G HA3 -0.290 3.671 3.960 0.002 0.000 0.253 10 G C 0.010 174.902 174.900 -0.014 0.000 0.979 10 G CA 0.184 45.285 45.100 0.002 0.000 0.641 10 G HN 0.840 nan 8.290 nan 0.000 0.530 11 K N 1.384 121.779 120.400 -0.008 0.000 2.416 11 K HA 0.375 4.696 4.320 0.002 0.000 0.283 11 K C -0.552 176.041 176.600 -0.011 0.000 1.037 11 K CA 0.604 56.887 56.287 -0.008 0.000 0.995 11 K CB 0.084 32.584 32.500 0.001 0.000 0.938 11 K HN 0.086 nan 8.250 nan 0.000 0.475 12 T N 6.600 121.146 114.554 -0.012 0.000 2.788 12 T HA 0.309 4.661 4.350 0.002 0.000 0.296 12 T C 0.088 174.822 174.700 0.056 0.000 1.009 12 T CA -0.705 61.395 62.100 0.000 0.000 0.949 12 T CB 0.086 68.919 68.868 -0.057 0.000 0.946 12 T HN 0.609 nan 8.240 nan 0.000 0.453 13 I N 0.771 121.391 120.570 0.082 0.000 2.676 13 I HA 0.776 4.948 4.170 0.002 0.000 0.309 13 I C 0.266 176.478 176.117 0.159 0.000 0.990 13 I CA -0.920 60.438 61.300 0.096 0.000 1.168 13 I CB 1.726 39.754 38.000 0.047 0.000 1.343 13 I HN 0.471 nan 8.210 nan 0.000 0.482 14 T N 3.297 117.917 114.554 0.109 0.000 2.875 14 T HA 0.694 5.045 4.350 0.002 0.000 0.284 14 T C -0.430 174.240 174.700 -0.050 0.000 0.995 14 T CA -0.744 61.360 62.100 0.006 0.000 1.060 14 T CB 1.493 70.363 68.868 0.003 0.000 0.967 14 T HN 0.553 nan 8.240 nan 0.000 0.476 15 L N 1.330 122.483 121.223 -0.117 0.000 2.381 15 L HA 0.556 4.897 4.340 0.002 0.000 0.268 15 L C -0.277 176.518 176.870 -0.125 0.000 0.997 15 L CA -1.194 53.590 54.840 -0.094 0.000 0.818 15 L CB 2.316 44.329 42.059 -0.077 0.000 1.310 15 L HN 0.628 nan 8.230 nan 0.000 0.416 16 E N 2.454 122.600 120.200 -0.090 0.000 2.152 16 E HA 0.454 4.805 4.350 0.002 0.000 0.285 16 E C -0.951 175.605 176.600 -0.073 0.000 1.043 16 E CA -0.272 56.077 56.400 -0.084 0.000 0.839 16 E CB 0.981 30.645 29.700 -0.060 0.000 1.069 16 E HN 0.360 nan 8.360 nan 0.000 0.399 17 V N 0.952 120.818 119.914 -0.081 0.000 3.160 17 V HA 0.728 4.849 4.120 0.002 0.000 0.310 17 V C -0.459 175.600 176.094 -0.059 0.000 1.181 17 V CA -1.124 61.136 62.300 -0.066 0.000 1.047 17 V CB 2.050 33.828 31.823 -0.075 0.000 1.068 17 V HN 0.487 nan 8.190 nan 0.000 0.441 18 E N 0.939 121.111 120.200 -0.047 0.000 2.244 18 E HA 0.601 4.952 4.350 0.002 0.000 0.266 18 E C -2.266 174.311 176.600 -0.039 0.000 0.914 18 E CA -2.259 54.116 56.400 -0.040 0.000 0.794 18 E CB 2.379 32.061 29.700 -0.030 0.000 1.210 18 E HN 0.509 nan 8.360 nan 0.000 0.414 19 P HA -0.178 nan 4.420 nan 0.000 0.218 19 P C 0.676 177.962 177.300 -0.024 0.000 1.146 19 P CA 1.341 64.421 63.100 -0.033 0.000 0.813 19 P CB 0.240 31.923 31.700 -0.028 0.000 0.778 20 S N -2.707 112.980 115.700 -0.022 0.000 2.593 20 S HA 0.022 4.493 4.470 0.002 0.000 0.217 20 S C 0.648 175.240 174.600 -0.013 0.000 0.966 20 S CA -0.238 57.952 58.200 -0.017 0.000 0.914 20 S CB -0.843 62.347 63.200 -0.016 0.000 0.776 20 S HN -0.015 nan 8.310 nan 0.000 0.523 21 D N 3.877 124.268 120.400 -0.015 0.000 2.455 21 D HA 0.138 4.779 4.640 0.002 0.000 0.241 21 D C 0.699 177.000 176.300 0.002 0.000 1.138 21 D CA 0.614 54.608 54.000 -0.011 0.000 0.877 21 D CB 1.436 42.225 40.800 -0.019 0.000 1.187 21 D HN 0.544 nan 8.370 nan 0.000 0.451 22 T N -0.255 114.303 114.554 0.007 0.000 2.828 22 T HA 0.122 4.473 4.350 0.002 0.000 0.290 22 T C 1.925 176.642 174.700 0.029 0.000 1.019 22 T CA -0.921 61.193 62.100 0.023 0.000 1.031 22 T CB 0.843 69.724 68.868 0.020 0.000 1.001 22 T HN 0.120 nan 8.240 nan 0.000 0.531 23 I N 0.633 121.235 120.570 0.053 0.000 2.163 23 I HA -0.135 4.036 4.170 0.002 0.000 0.243 23 I C 2.623 178.754 176.117 0.023 0.000 1.085 23 I CA 1.597 62.923 61.300 0.044 0.000 1.347 23 I CB -1.579 36.465 38.000 0.073 0.000 1.044 23 I HN 0.959 nan 8.210 nan 0.000 0.408 24 E N 1.369 121.584 120.200 0.024 0.000 2.114 24 E HA -0.276 4.075 4.350 0.002 0.000 0.199 24 E C 1.919 178.523 176.600 0.008 0.000 1.008 24 E CA 2.013 58.422 56.400 0.015 0.000 0.810 24 E CB -0.132 29.578 29.700 0.015 0.000 0.739 24 E HN 0.606 nan 8.360 nan 0.000 0.456 25 N N -0.512 118.192 118.700 0.005 0.000 2.120 25 N HA -0.157 4.584 4.740 0.002 0.000 0.188 25 N C 1.908 177.414 175.510 -0.007 0.000 1.024 25 N CA 1.290 54.338 53.050 -0.002 0.000 0.852 25 N CB 0.066 38.550 38.487 -0.005 0.000 1.003 25 N HN 0.019 nan 8.380 nan 0.000 0.424 26 V N 1.626 121.535 119.914 -0.008 0.000 2.407 26 V HA -0.218 3.903 4.120 0.002 0.000 0.248 26 V C 2.055 178.143 176.094 -0.011 0.000 1.055 26 V CA 1.575 63.865 62.300 -0.016 0.000 1.049 26 V CB -0.399 31.410 31.823 -0.023 0.000 0.662 26 V HN 0.271 nan 8.190 nan 0.000 0.455 27 K N 0.313 120.711 120.400 -0.003 0.000 2.057 27 K HA -0.137 4.185 4.320 0.002 0.000 0.207 27 K C 2.335 178.935 176.600 -0.001 0.000 1.049 27 K CA 1.508 57.795 56.287 -0.000 0.000 0.931 27 K CB -0.434 32.069 32.500 0.005 0.000 0.714 27 K HN 0.474 nan 8.250 nan 0.000 0.440 28 A N 1.936 124.755 122.820 -0.002 0.000 1.902 28 A HA -0.206 4.116 4.320 0.002 0.000 0.217 28 A C 1.848 179.429 177.584 -0.005 0.000 1.181 28 A CA 1.565 53.601 52.037 -0.002 0.000 0.623 28 A CB -0.301 18.697 19.000 -0.002 0.000 0.818 28 A HN 0.216 nan 8.150 nan 0.000 0.443 29 K N -0.462 119.933 120.400 -0.008 0.000 2.097 29 K HA -0.045 4.276 4.320 0.002 0.000 0.206 29 K C 1.745 178.339 176.600 -0.009 0.000 1.049 29 K CA 1.438 57.718 56.287 -0.012 0.000 0.933 29 K CB -0.359 32.130 32.500 -0.019 0.000 0.717 29 K HN 0.536 nan 8.250 nan 0.000 0.442 30 I N 1.282 121.848 120.570 -0.007 0.000 2.252 30 I HA -0.297 3.875 4.170 0.002 0.000 0.245 30 I C 2.870 178.987 176.117 -0.000 0.000 1.102 30 I CA 1.212 62.510 61.300 -0.003 0.000 1.385 30 I CB -0.238 37.762 38.000 -0.000 0.000 1.064 30 I HN 0.265 nan 8.210 nan 0.000 0.414 31 Q N 0.917 120.717 119.800 0.000 0.000 2.061 31 Q HA -0.264 4.077 4.340 0.002 0.000 0.204 31 Q C 1.683 177.683 176.000 0.000 0.000 0.984 31 Q CA 2.048 57.852 55.803 0.001 0.000 0.846 31 Q CB 0.011 28.750 28.738 0.001 0.000 0.902 31 Q HN 0.478 nan 8.270 nan 0.000 0.421 32 D N 0.028 120.427 120.400 -0.001 0.000 2.144 32 D HA -0.148 4.493 4.640 0.002 0.000 0.200 32 D C 1.686 177.985 176.300 -0.001 0.000 0.978 32 D CA 1.146 55.145 54.000 -0.002 0.000 0.833 32 D CB -0.048 40.749 40.800 -0.004 0.000 0.961 32 D HN 0.296 nan 8.370 nan 0.000 0.470 33 K N 0.413 120.812 120.400 -0.001 0.000 2.098 33 K HA -0.062 4.259 4.320 0.002 0.000 0.203 33 K C 1.459 178.061 176.600 0.003 0.000 1.051 33 K CA 0.890 57.177 56.287 0.000 0.000 0.957 33 K CB 0.434 32.933 32.500 -0.000 0.000 0.738 33 K HN -0.159 nan 8.250 nan 0.000 0.447 34 E N -0.983 119.219 120.200 0.003 0.000 2.489 34 E HA 0.104 4.455 4.350 0.002 0.000 0.204 34 E C 0.722 177.325 176.600 0.005 0.000 1.006 34 E CA 0.669 57.072 56.400 0.005 0.000 0.936 34 E CB 1.287 30.991 29.700 0.007 0.000 1.002 34 E HN 0.550 nan 8.360 nan 0.000 0.488 35 G N 2.114 110.916 108.800 0.004 0.000 2.155 35 G HA2 -0.297 3.664 3.960 0.002 0.000 0.257 35 G HA3 -0.297 3.664 3.960 0.002 0.000 0.257 35 G C 0.287 175.190 174.900 0.004 0.000 0.983 35 G CA 0.364 45.466 45.100 0.003 0.000 0.676 35 G HN 0.251 nan 8.290 nan 0.000 0.528 36 I N 1.900 122.473 120.570 0.005 0.000 2.325 36 I HA 0.316 4.487 4.170 0.002 0.000 0.291 36 I C -1.897 174.224 176.117 0.006 0.000 1.019 36 I CA -2.422 58.881 61.300 0.006 0.000 1.302 36 I CB 1.378 39.382 38.000 0.008 0.000 1.401 36 I HN -0.151 nan 8.210 nan 0.000 0.485 37 P HA 0.099 nan 4.420 nan 0.000 0.268 37 P C -2.105 175.199 177.300 0.006 0.000 1.204 37 P CA -1.137 61.966 63.100 0.005 0.000 0.768 37 P CB 0.224 31.927 31.700 0.005 0.000 0.842 38 P HA -0.225 nan 4.420 nan 0.000 0.216 38 P C 0.926 178.231 177.300 0.009 0.000 1.153 38 P CA 1.521 64.626 63.100 0.007 0.000 0.858 38 P CB -0.099 31.605 31.700 0.007 0.000 0.789 39 D N -1.117 119.288 120.400 0.008 0.000 2.203 39 D HA -0.200 4.441 4.640 0.002 0.000 0.199 39 D C 1.918 178.223 176.300 0.009 0.000 0.997 39 D CA 1.259 55.264 54.000 0.008 0.000 0.863 39 D CB -0.410 40.395 40.800 0.007 0.000 0.928 39 D HN 0.166 nan 8.370 nan 0.000 0.458 40 Q N -0.212 119.593 119.800 0.009 0.000 2.331 40 Q HA 0.105 4.447 4.340 0.002 0.000 0.203 40 Q C 0.217 176.224 176.000 0.012 0.000 0.944 40 Q CA 0.459 56.268 55.803 0.010 0.000 0.892 40 Q CB 0.213 28.956 28.738 0.009 0.000 0.983 40 Q HN 0.410 nan 8.270 nan 0.000 0.482 41 Q N 0.809 120.616 119.800 0.012 0.000 2.288 41 Q HA 0.325 4.666 4.340 0.002 0.000 0.258 41 Q C -0.698 175.311 176.000 0.015 0.000 0.957 41 Q CA 0.009 55.821 55.803 0.014 0.000 0.919 41 Q CB 0.996 29.741 28.738 0.012 0.000 1.185 41 Q HN 0.012 nan 8.270 nan 0.000 0.408 42 R N 2.869 123.379 120.500 0.018 0.000 2.275 42 R HA 0.381 4.722 4.340 0.002 0.000 0.326 42 R C -0.743 175.571 176.300 0.023 0.000 0.973 42 R CA -0.380 55.731 56.100 0.017 0.000 0.854 42 R CB 0.845 31.154 30.300 0.016 0.000 1.156 42 R HN 0.420 nan 8.270 nan 0.000 0.487 43 L N 4.573 125.805 121.223 0.014 0.000 2.312 43 L HA 0.507 4.848 4.340 0.002 0.000 0.281 43 L C -0.143 176.735 176.870 0.013 0.000 1.070 43 L CA -0.453 54.398 54.840 0.018 0.000 0.805 43 L CB 1.008 43.066 42.059 -0.003 0.000 1.174 43 L HN 0.503 nan 8.230 nan 0.000 0.434 44 I N 3.208 123.813 120.570 0.060 0.000 2.569 44 I HA 0.383 4.555 4.170 0.002 0.000 0.290 44 I C -1.207 175.013 176.117 0.172 0.000 1.088 44 I CA -0.326 61.014 61.300 0.066 0.000 1.047 44 I CB 2.368 40.399 38.000 0.052 0.000 1.237 44 I HN 0.382 nan 8.210 nan 0.000 0.421 45 F N 5.878 125.783 119.950 -0.074 0.000 2.561 45 F HA 0.641 5.168 4.527 0.001 0.000 0.313 45 F C 0.614 176.394 175.800 -0.034 0.000 1.126 45 F CA -0.412 57.563 58.000 -0.041 0.000 0.918 45 F CB 1.851 40.788 39.000 -0.104 0.000 1.199 45 F HN 0.633 nan 8.300 nan 0.000 0.444 46 A N 3.736 126.130 122.820 -0.710 0.000 2.745 46 A HA 0.078 4.399 4.320 0.002 0.000 0.296 46 A C 1.435 178.842 177.584 -0.295 0.000 1.500 46 A CA 1.499 53.141 52.037 -0.659 0.000 0.766 46 A CB -2.276 16.146 19.000 -0.963 0.000 1.030 46 A HN 2.683 nan 8.150 nan 0.000 0.489 47 G N -2.382 106.302 108.800 -0.193 0.000 2.159 47 G HA2 -0.228 3.733 3.960 0.002 0.000 0.256 47 G HA3 -0.228 3.733 3.960 0.002 0.000 0.256 47 G C -0.016 174.837 174.900 -0.080 0.000 0.977 47 G CA 0.982 46.008 45.100 -0.123 0.000 0.652 47 G HN 1.188 nan 8.290 nan 0.000 0.531 48 K N -0.082 120.277 120.400 -0.068 0.000 2.422 48 K HA 0.400 4.721 4.320 0.002 0.000 0.251 48 K C -0.243 176.332 176.600 -0.042 0.000 0.933 48 K CA -0.797 55.470 56.287 -0.034 0.000 0.798 48 K CB 2.076 34.576 32.500 -0.000 0.000 1.238 48 K HN 0.279 nan 8.250 nan 0.000 0.428 49 Q N 2.712 122.496 119.800 -0.026 0.000 2.313 49 Q HA 0.207 4.548 4.340 0.002 0.000 0.266 49 Q C -0.650 175.317 176.000 -0.056 0.000 0.989 49 Q CA -0.198 55.588 55.803 -0.029 0.000 0.890 49 Q CB 0.519 29.255 28.738 -0.005 0.000 1.200 49 Q HN 0.419 nan 8.270 nan 0.000 0.396 50 L N 3.415 124.568 121.223 -0.116 0.000 2.395 50 L HA 0.281 4.622 4.340 0.002 0.000 0.269 50 L C 0.096 176.978 176.870 0.021 0.000 1.133 50 L CA -0.248 54.474 54.840 -0.196 0.000 0.812 50 L CB 0.931 42.783 42.059 -0.344 0.000 1.125 50 L HN 0.630 nan 8.230 nan 0.000 0.452 51 E N 1.015 121.321 120.200 0.176 0.000 2.249 51 E HA 0.043 4.395 4.350 0.002 0.000 0.280 51 E C -0.156 176.518 176.600 0.125 0.000 1.016 51 E CA -0.664 55.822 56.400 0.143 0.000 0.830 51 E CB 1.383 31.178 29.700 0.159 0.000 1.081 51 E HN 0.494 nan 8.360 nan 0.000 0.395 52 D N 2.583 123.028 120.400 0.075 0.000 2.157 52 D HA -0.173 4.468 4.640 0.002 0.000 0.191 52 D C 1.682 178.016 176.300 0.056 0.000 1.004 52 D CA 1.603 55.637 54.000 0.056 0.000 0.854 52 D CB -0.191 40.631 40.800 0.037 0.000 0.936 52 D HN 0.684 nan 8.370 nan 0.000 0.446 53 G N -0.414 108.417 108.800 0.052 0.000 3.088 53 G HA2 -0.029 3.933 3.960 0.002 0.000 0.212 53 G HA3 -0.029 3.933 3.960 0.002 0.000 0.212 53 G C 0.701 175.623 174.900 0.036 0.000 1.173 53 G CA -0.216 44.905 45.100 0.036 0.000 0.779 53 G HN 0.092 nan 8.290 nan 0.000 0.540 54 R N -0.094 120.447 120.500 0.069 0.000 2.553 54 R HA 0.514 4.855 4.340 0.002 0.000 0.263 54 R C 0.336 176.677 176.300 0.067 0.000 1.066 54 R CA -0.124 56.000 56.100 0.039 0.000 1.135 54 R CB 0.706 31.015 30.300 0.015 0.000 1.148 54 R HN 0.228 nan 8.270 nan 0.000 0.558 55 T N -2.606 111.957 114.554 0.014 0.000 2.949 55 T HA 0.303 4.654 4.350 0.002 0.000 0.287 55 T C 1.447 176.197 174.700 0.084 0.000 1.034 55 T CA -0.923 61.197 62.100 0.034 0.000 1.018 55 T CB 0.852 69.715 68.868 -0.009 0.000 1.135 55 T HN 0.413 nan 8.240 nan 0.000 0.532 56 L N 0.586 121.844 121.223 0.060 0.000 2.131 56 L HA -0.065 4.277 4.340 0.002 0.000 0.210 56 L C 3.088 179.981 176.870 0.039 0.000 1.092 56 L CA 1.190 56.063 54.840 0.055 0.000 0.759 56 L CB -0.645 41.395 42.059 -0.031 0.000 0.903 56 L HN 0.844 nan 8.230 nan 0.000 0.435 57 S N -0.239 115.460 115.700 -0.002 0.000 2.356 57 S HA -0.214 4.257 4.470 0.002 0.000 0.223 57 S C 1.567 176.141 174.600 -0.043 0.000 1.032 57 S CA 1.517 59.706 58.200 -0.020 0.000 1.005 57 S CB -0.207 62.976 63.200 -0.029 0.000 0.867 57 S HN 0.425 nan 8.310 nan 0.000 0.449 58 D N -0.004 120.329 120.400 -0.112 0.000 2.191 58 D HA -0.146 4.495 4.640 0.002 0.000 0.195 58 D C 0.901 177.002 176.300 -0.332 0.000 1.003 58 D CA 1.353 55.196 54.000 -0.262 0.000 0.867 58 D CB -0.296 40.252 40.800 -0.420 0.000 0.926 58 D HN 0.571 nan 8.370 nan 0.000 0.450 59 Y N -0.360 119.959 120.300 0.032 0.000 2.493 59 Y HA 0.116 4.668 4.550 0.003 0.000 0.275 59 Y C 0.741 176.707 175.900 0.110 0.000 1.183 59 Y CA -0.363 57.792 58.100 0.092 0.000 1.258 59 Y CB -0.297 38.228 38.460 0.109 0.000 1.108 59 Y HN -0.163 nan 8.280 nan 0.000 0.521 60 N N 0.766 119.549 118.700 0.139 0.000 2.708 60 N HA -0.242 4.499 4.740 0.002 0.000 0.249 60 N C -0.773 174.779 175.510 0.069 0.000 1.097 60 N CA 0.330 53.446 53.050 0.110 0.000 0.710 60 N CB -1.439 37.133 38.487 0.141 0.000 1.032 60 N HN 0.400 nan 8.380 nan 0.000 0.551 61 I N 0.694 121.220 120.570 -0.073 0.000 2.533 61 I HA 0.039 4.211 4.170 0.002 0.000 0.284 61 I C 0.828 176.859 176.117 -0.142 0.000 1.109 61 I CA 0.127 61.242 61.300 -0.309 0.000 1.412 61 I CB 0.702 38.403 38.000 -0.498 0.000 1.396 61 I HN 0.132 nan 8.210 nan 0.000 0.543 62 Q N 4.816 124.556 119.800 -0.100 0.000 2.495 62 Q HA 0.402 4.743 4.340 0.002 0.000 0.283 62 Q C -0.550 175.413 176.000 -0.061 0.000 1.097 62 Q CA -1.336 54.438 55.803 -0.047 0.000 0.836 62 Q CB 1.195 29.937 28.738 0.006 0.000 1.426 62 Q HN 0.338 nan 8.270 nan 0.000 0.459 63 K N 1.110 121.480 120.400 -0.051 0.000 2.513 63 K HA -0.187 4.134 4.320 0.002 0.000 0.275 63 K C -0.377 176.200 176.600 -0.038 0.000 1.025 63 K CA 1.062 57.312 56.287 -0.062 0.000 1.125 63 K CB 0.014 32.492 32.500 -0.037 0.000 0.843 63 K HN 0.504 nan 8.250 nan 0.000 0.486 64 E N 0.147 120.285 120.200 -0.102 0.000 3.170 64 E HA -0.233 4.118 4.350 0.002 0.000 0.284 64 E C -0.618 176.078 176.600 0.160 0.000 0.967 64 E CA 1.044 57.442 56.400 -0.004 0.000 0.919 64 E CB -1.392 28.408 29.700 0.166 0.000 1.469 64 E HN 0.522 nan 8.360 nan 0.000 0.444 65 S N 0.486 116.225 115.700 0.064 0.000 2.566 65 S HA 0.234 4.705 4.470 0.002 0.000 0.280 65 S C 0.415 175.131 174.600 0.192 0.000 1.343 65 S CA 0.261 58.536 58.200 0.126 0.000 1.036 65 S CB 0.803 63.959 63.200 -0.073 0.000 0.866 65 S HN 0.212 nan 8.310 nan 0.000 0.526 66 T N 3.664 118.386 114.554 0.280 0.000 2.797 66 T HA 0.510 4.861 4.350 0.002 0.000 0.279 66 T C -0.307 174.549 174.700 0.260 0.000 0.991 66 T CA -0.551 61.693 62.100 0.240 0.000 0.979 66 T CB 0.455 69.421 68.868 0.164 0.000 0.943 66 T HN 0.327 nan 8.240 nan 0.000 0.444 67 L N 2.717 124.025 121.223 0.141 0.000 2.334 67 L HA 0.537 4.878 4.340 0.002 0.000 0.272 67 L C -0.311 176.584 176.870 0.040 0.000 1.020 67 L CA -1.068 53.868 54.840 0.160 0.000 0.812 67 L CB 1.287 43.386 42.059 0.067 0.000 1.264 67 L HN 0.666 nan 8.230 nan 0.000 0.439 68 H N 1.658 120.780 119.070 0.087 0.000 2.467 68 H HA 0.405 4.961 4.556 0.001 0.000 0.326 68 H C -0.711 174.638 175.328 0.034 0.000 1.094 68 H CA -0.394 55.684 56.048 0.051 0.000 1.253 68 H CB 1.750 31.532 29.762 0.034 0.000 1.439 68 H HN 0.238 nan 8.280 nan 0.000 0.479 69 L N 4.968 126.254 121.223 0.106 0.000 2.262 69 L HA 0.417 4.758 4.340 0.002 0.000 0.288 69 L C -1.213 175.702 176.870 0.075 0.000 1.035 69 L CA -0.399 54.483 54.840 0.071 0.000 0.820 69 L CB 0.480 42.561 42.059 0.037 0.000 1.204 69 L HN 0.408 nan 8.230 nan 0.000 0.424 70 V N 6.061 126.014 119.914 0.064 0.000 2.581 70 V HA 0.479 4.600 4.120 0.002 0.000 0.303 70 V C 0.112 176.224 176.094 0.030 0.000 1.041 70 V CA -0.706 61.622 62.300 0.047 0.000 0.907 70 V CB 1.785 33.630 31.823 0.037 0.000 0.994 70 V HN 0.596 nan 8.190 nan 0.000 0.442 71 L N 3.744 124.981 121.223 0.024 0.000 2.334 71 L HA 0.620 4.961 4.340 0.002 0.000 0.275 71 L C 0.366 177.244 176.870 0.014 0.000 1.036 71 L CA -0.665 54.186 54.840 0.018 0.000 0.807 71 L CB 1.300 43.368 42.059 0.016 0.000 1.231 71 L HN 0.650 nan 8.230 nan 0.000 0.438 72 R N 3.054 123.561 120.500 0.012 0.000 2.347 72 R HA 0.482 4.824 4.340 0.002 0.000 0.304 72 R C -1.435 174.870 176.300 0.008 0.000 1.072 72 R CA -0.272 55.834 56.100 0.009 0.000 0.980 72 R CB 0.398 30.703 30.300 0.009 0.000 0.986 72 R HN 0.585 nan 8.270 nan 0.000 0.448 73 L N 5.723 126.950 121.223 0.007 0.000 2.305 73 L HA 0.551 4.892 4.340 0.002 0.000 0.284 73 L C 0.123 176.996 176.870 0.005 0.000 1.013 73 L CA -0.806 54.038 54.840 0.006 0.000 0.819 73 L CB 1.730 43.792 42.059 0.006 0.000 1.227 73 L HN 0.673 nan 8.230 nan 0.000 0.417 74 R N 1.645 122.148 120.500 0.005 0.000 2.832 74 R HA 0.896 5.237 4.340 0.002 0.000 0.271 74 R C -0.210 176.092 176.300 0.004 0.000 0.996 74 R CA -0.824 55.279 56.100 0.004 0.000 0.977 74 R CB 2.391 32.694 30.300 0.004 0.000 1.168 74 R HN 0.779 nan 8.270 nan 0.000 0.482 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 75 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925