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 1qy7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGAE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AI 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 0.912 121.318 120.400 0.010 0.000 2.469 2 K HA 0.715 5.035 4.320 0.000 0.000 0.254 2 K C -1.403 175.207 176.600 0.016 0.000 0.939 2 K CA -0.926 55.370 56.287 0.014 0.000 0.812 2 K CB 2.453 34.962 32.500 0.014 0.000 1.301 2 K HN 0.528 nan 8.250 nan 0.000 0.433 3 K N 2.337 122.750 120.400 0.023 0.000 2.213 3 K HA 0.461 4.781 4.320 0.000 0.000 0.270 3 K C -0.812 175.811 176.600 0.039 0.000 1.002 3 K CA -0.264 56.039 56.287 0.027 0.000 0.868 3 K CB 0.525 33.042 32.500 0.029 0.000 1.093 3 K HN 0.544 nan 8.250 nan 0.000 0.454 4 I N 4.053 124.643 120.570 0.033 0.000 2.362 4 I HA 0.297 4.467 4.170 0.000 0.000 0.289 4 I C -0.288 175.856 176.117 0.045 0.000 0.994 4 I CA -0.563 60.758 61.300 0.035 0.000 1.158 4 I CB 1.678 39.685 38.000 0.011 0.000 1.315 4 I HN 0.566 nan 8.210 nan 0.000 0.451 5 E N 5.467 125.715 120.200 0.081 0.000 2.222 5 E HA 0.764 5.114 4.350 0.000 0.000 0.267 5 E C -1.073 175.561 176.600 0.056 0.000 0.884 5 E CA -0.898 55.564 56.400 0.102 0.000 0.764 5 E CB 2.692 32.511 29.700 0.199 0.000 1.169 5 E HN 0.644 nan 8.360 nan 0.000 0.413 6 A N 3.483 126.312 122.820 0.015 0.000 2.393 6 A HA 0.558 4.878 4.320 0.000 0.000 0.306 6 A C -1.038 176.531 177.584 -0.027 0.000 1.050 6 A CA -0.706 51.297 52.037 -0.056 0.000 0.724 6 A CB 0.911 19.866 19.000 -0.075 0.000 1.248 6 A HN 0.459 nan 8.150 nan 0.000 0.424 7 I N 4.220 124.763 120.570 -0.045 0.000 2.328 7 I HA 0.409 4.579 4.170 0.000 0.000 0.287 7 I C 0.071 176.152 176.117 -0.060 0.000 1.012 7 I CA -0.109 61.182 61.300 -0.015 0.000 1.195 7 I CB 0.268 38.294 38.000 0.044 0.000 1.350 7 I HN 0.716 nan 8.210 nan 0.000 0.464 8 I N 3.525 124.052 120.570 -0.073 0.000 3.206 8 I HA 0.640 4.811 4.170 0.000 0.000 0.313 8 I C -0.065 175.976 176.117 -0.127 0.000 1.103 8 I CA -1.339 59.895 61.300 -0.111 0.000 0.985 8 I CB 1.780 39.699 38.000 -0.135 0.000 1.240 8 I HN 0.330 nan 8.210 nan 0.000 0.464 9 R N 2.187 122.572 120.500 -0.193 0.000 2.491 9 R HA 0.237 4.577 4.340 0.000 0.000 0.283 9 R C -1.850 174.310 176.300 -0.233 0.000 1.072 9 R CA -1.091 54.883 56.100 -0.209 0.000 1.048 9 R CB 0.317 30.410 30.300 -0.345 0.000 0.983 9 R HN 0.466 nan 8.270 nan 0.000 0.450 10 P HA -0.219 nan 4.420 nan 0.000 0.216 10 P C 0.809 178.092 177.300 -0.029 0.000 1.153 10 P CA 1.337 64.409 63.100 -0.047 0.000 0.858 10 P CB -0.002 31.707 31.700 0.014 0.000 0.789 11 F N -1.240 118.697 119.950 -0.023 0.000 2.546 11 F HA 0.082 4.609 4.527 0.000 0.000 0.298 11 F C 1.355 177.144 175.800 -0.018 0.000 1.120 11 F CA 0.889 58.877 58.000 -0.019 0.000 1.456 11 F CB -0.833 38.157 39.000 -0.018 0.000 1.088 11 F HN -0.275 nan 8.300 nan 0.000 0.572 12 K N 0.863 120.910 120.400 -0.589 0.000 2.444 12 K HA 0.101 4.421 4.320 0.000 0.000 0.193 12 K C 1.822 178.312 176.600 -0.184 0.000 1.024 12 K CA 0.176 56.205 56.287 -0.429 0.000 1.077 12 K CB -0.274 31.900 32.500 -0.544 0.000 0.833 12 K HN 0.378 nan 8.250 nan 0.000 0.517 13 L N 2.098 123.246 121.223 -0.126 0.000 1.963 13 L HA -0.247 4.093 4.340 0.000 0.000 0.220 13 L C 1.378 178.222 176.870 -0.044 0.000 1.076 13 L CA 2.119 56.917 54.840 -0.071 0.000 0.772 13 L CB -0.576 41.457 42.059 -0.043 0.000 0.892 13 L HN 0.087 nan 8.230 nan 0.000 0.435 14 D N -0.675 119.714 120.400 -0.019 0.000 2.149 14 D HA -0.217 4.423 4.640 0.000 0.000 0.198 14 D C 2.129 178.422 176.300 -0.012 0.000 0.990 14 D CA 1.393 55.389 54.000 -0.007 0.000 0.839 14 D CB -0.033 40.773 40.800 0.010 0.000 0.948 14 D HN 0.587 nan 8.370 nan 0.000 0.460 15 E N 0.154 120.345 120.200 -0.016 0.000 2.051 15 E HA -0.138 4.213 4.350 0.000 0.000 0.192 15 E C 2.091 178.673 176.600 -0.030 0.000 0.991 15 E CA 0.808 57.198 56.400 -0.017 0.000 0.799 15 E CB 0.179 29.868 29.700 -0.018 0.000 0.748 15 E HN 0.011 nan 8.360 nan 0.000 0.449 16 V N 1.478 121.362 119.914 -0.049 0.000 2.295 16 V HA -0.262 3.858 4.120 0.000 0.000 0.246 16 V C 2.505 178.578 176.094 -0.035 0.000 1.049 16 V CA 2.128 64.399 62.300 -0.049 0.000 1.024 16 V CB -0.551 31.231 31.823 -0.067 0.000 0.648 16 V HN 0.285 nan 8.190 nan 0.000 0.447 17 K N 0.158 120.539 120.400 -0.032 0.000 2.009 17 K HA -0.195 4.125 4.320 0.000 0.000 0.210 17 K C 2.094 178.684 176.600 -0.016 0.000 1.049 17 K CA 2.068 58.341 56.287 -0.022 0.000 0.929 17 K CB -0.290 32.198 32.500 -0.019 0.000 0.714 17 K HN 0.425 nan 8.250 nan 0.000 0.440 18 I N 0.901 121.463 120.570 -0.014 0.000 2.252 18 I HA -0.226 3.944 4.170 0.000 0.000 0.245 18 I C 2.526 178.637 176.117 -0.010 0.000 1.102 18 I CA 1.039 62.333 61.300 -0.009 0.000 1.385 18 I CB -0.383 37.614 38.000 -0.006 0.000 1.064 18 I HN 0.286 nan 8.210 nan 0.000 0.414 19 A N 0.842 123.654 122.820 -0.014 0.000 1.908 19 A HA -0.183 4.137 4.320 0.000 0.000 0.218 19 A C 2.140 179.716 177.584 -0.014 0.000 1.181 19 A CA 1.585 53.613 52.037 -0.014 0.000 0.627 19 A CB -0.637 18.352 19.000 -0.018 0.000 0.818 19 A HN 0.282 nan 8.150 nan 0.000 0.445 20 L N -0.672 120.541 121.223 -0.016 0.000 2.027 20 L HA -0.093 4.247 4.340 0.000 0.000 0.206 20 L C 2.602 179.465 176.870 -0.011 0.000 1.074 20 L CA 1.344 56.175 54.840 -0.015 0.000 0.745 20 L CB -0.870 41.179 42.059 -0.017 0.000 0.898 20 L HN 0.192 nan 8.230 nan 0.000 0.433 21 V N 0.023 119.931 119.914 -0.010 0.000 2.332 21 V HA -0.277 3.843 4.120 0.000 0.000 0.248 21 V C 2.201 178.292 176.094 -0.007 0.000 1.055 21 V CA 1.650 63.946 62.300 -0.008 0.000 1.038 21 V CB -0.684 31.135 31.823 -0.007 0.000 0.651 21 V HN 0.485 nan 8.190 nan 0.000 0.450 22 N N 0.350 119.046 118.700 -0.007 0.000 2.381 22 N HA -0.047 4.693 4.740 0.000 0.000 0.182 22 N C 1.493 176.999 175.510 -0.006 0.000 1.025 22 N CA 1.321 54.368 53.050 -0.006 0.000 0.888 22 N CB -0.240 38.244 38.487 -0.005 0.000 0.965 22 N HN 0.522 nan 8.380 nan 0.000 0.438 23 A N -0.588 122.227 122.820 -0.007 0.000 2.275 23 A HA 0.465 4.785 4.320 0.000 0.000 0.212 23 A C 1.348 178.928 177.584 -0.006 0.000 1.201 23 A CA 0.558 52.591 52.037 -0.007 0.000 0.843 23 A CB -0.205 18.790 19.000 -0.009 0.000 0.873 23 A HN 0.249 nan 8.150 nan 0.000 0.492 24 G N -0.665 108.131 108.800 -0.006 0.000 2.132 24 G HA2 -0.159 3.801 3.960 0.000 0.000 0.234 24 G HA3 -0.159 3.801 3.960 0.000 0.000 0.234 24 G C -0.163 174.734 174.900 -0.005 0.000 0.989 24 G CA 0.134 45.231 45.100 -0.005 0.000 0.676 24 G HN 0.351 nan 8.290 nan 0.000 0.522 25 I N 1.922 122.488 120.570 -0.006 0.000 2.337 25 I HA 0.380 4.550 4.170 0.000 0.000 0.285 25 I C 1.289 177.402 176.117 -0.007 0.000 1.041 25 I CA -0.546 60.750 61.300 -0.007 0.000 1.199 25 I CB 0.971 38.966 38.000 -0.008 0.000 1.370 25 I HN 0.387 nan 8.210 nan 0.000 0.470 26 V N 2.252 122.162 119.914 -0.005 0.000 3.380 26 V HA 0.447 4.567 4.120 0.000 0.000 0.307 26 V C 1.154 177.246 176.094 -0.004 0.000 1.434 26 V CA 0.430 62.727 62.300 -0.005 0.000 1.075 26 V CB 0.601 32.422 31.823 -0.004 0.000 0.954 26 V HN 0.635 nan 8.190 nan 0.000 0.444 27 G N 2.146 110.944 108.800 -0.004 0.000 3.383 27 G HA2 0.303 4.263 3.960 0.000 0.000 0.251 27 G HA3 0.303 4.263 3.960 0.000 0.000 0.251 27 G C 0.519 175.417 174.900 -0.003 0.000 1.203 27 G CA -0.068 45.031 45.100 -0.003 0.000 0.852 27 G HN 0.674 nan 8.290 nan 0.000 0.531 28 M N 0.492 120.089 119.600 -0.005 0.000 2.242 28 M HA 0.595 5.075 4.480 0.000 0.000 0.344 28 M C -0.228 176.069 176.300 -0.005 0.000 1.140 28 M CA -0.120 55.177 55.300 -0.005 0.000 1.160 28 M CB 1.078 33.672 32.600 -0.009 0.000 1.491 28 M HN -0.021 nan 8.290 nan 0.000 0.459 29 T N 0.394 114.946 114.554 -0.004 0.000 2.876 29 T HA 0.747 5.097 4.350 0.000 0.000 0.289 29 T C -0.710 173.987 174.700 -0.005 0.000 1.014 29 T CA -0.806 61.292 62.100 -0.004 0.000 0.986 29 T CB 1.785 70.653 68.868 -0.001 0.000 1.021 29 T HN 0.624 nan 8.240 nan 0.000 0.458 30 V N 2.609 122.519 119.914 -0.008 0.000 2.656 30 V HA 0.819 4.939 4.120 0.000 0.000 0.307 30 V C -0.086 176.002 176.094 -0.010 0.000 1.051 30 V CA -0.807 61.486 62.300 -0.011 0.000 0.893 30 V CB 1.873 33.686 31.823 -0.016 0.000 0.999 30 V HN 1.278 nan 8.190 nan 0.000 0.426 31 S N 2.283 117.976 115.700 -0.011 0.000 2.570 31 S HA 0.679 5.149 4.470 0.000 0.000 0.286 31 S C -0.946 173.641 174.600 -0.021 0.000 1.099 31 S CA -1.045 57.148 58.200 -0.013 0.000 0.913 31 S CB 2.008 65.203 63.200 -0.007 0.000 1.085 31 S HN 0.684 nan 8.310 nan 0.000 0.480 32 E N 0.945 121.130 120.200 -0.025 0.000 2.259 32 E HA 0.550 4.900 4.350 0.000 0.000 0.281 32 E C -0.069 176.502 176.600 -0.048 0.000 1.027 32 E CA -0.840 55.537 56.400 -0.039 0.000 0.838 32 E CB 1.444 31.121 29.700 -0.038 0.000 1.066 32 E HN 0.636 nan 8.360 nan 0.000 0.401 33 V N 0.088 119.961 119.914 -0.069 0.000 3.167 33 V HA 0.659 4.779 4.120 0.000 0.000 0.310 33 V C -0.701 175.289 176.094 -0.174 0.000 1.207 33 V CA -1.245 61.002 62.300 -0.088 0.000 1.059 33 V CB 2.150 33.942 31.823 -0.052 0.000 1.079 33 V HN 0.585 nan 8.190 nan 0.000 0.446 34 R N -0.239 120.101 120.500 -0.266 0.000 2.750 34 R HA 0.862 5.202 4.340 0.000 0.000 0.281 34 R C -0.246 175.714 176.300 -0.566 0.000 0.972 34 R CA -0.077 55.673 56.100 -0.582 0.000 0.912 34 R CB 2.277 31.986 30.300 -0.984 0.000 1.187 34 R HN 1.330 nan 8.270 nan 0.000 0.464 35 G N 1.105 109.547 108.800 -0.598 0.000 2.645 35 G HA2 0.486 4.446 3.960 0.000 0.000 0.292 35 G HA3 0.486 4.446 3.960 0.000 0.000 0.292 35 G C -1.571 173.229 174.900 -0.166 0.000 1.415 35 G CA -0.686 44.289 45.100 -0.208 0.000 0.785 35 G HN 0.288 nan 8.290 nan 0.000 0.483 36 F N 0.099 120.170 119.950 0.201 0.000 2.384 36 F HA 0.643 5.170 4.527 0.000 0.000 0.338 36 F C 1.075 176.937 175.800 0.103 0.000 1.103 36 F CA 0.775 58.895 58.000 0.199 0.000 1.157 36 F CB 2.096 41.212 39.000 0.193 0.000 1.167 36 F HN 0.654 nan 8.300 nan 0.000 0.529 37 G N 2.143 111.114 108.800 0.285 0.000 2.692 37 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 37 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 37 G C -1.600 173.390 174.900 0.150 0.000 1.423 37 G CA -1.187 44.009 45.100 0.160 0.000 0.843 37 G HN 0.504 nan 8.290 nan 0.000 0.486 38 R N -0.144 120.395 120.500 0.065 0.000 2.500 38 R HA 0.528 4.868 4.340 0.000 0.000 0.275 38 R C -0.423 175.882 176.300 0.007 0.000 1.051 38 R CA -0.538 55.573 56.100 0.017 0.000 1.088 38 R CB 1.371 31.525 30.300 -0.244 0.000 1.063 38 R HN 0.542 nan 8.270 nan 0.000 0.511 39 Q N 2.060 121.894 119.800 0.057 0.000 2.275 39 Q HA 0.172 4.512 4.340 0.000 0.000 0.266 39 Q C -1.108 174.952 176.000 0.100 0.000 1.002 39 Q CA -0.871 54.969 55.803 0.061 0.000 0.761 39 Q CB 1.281 30.072 28.738 0.087 0.000 1.255 39 Q HN 0.241 nan 8.270 nan 0.000 0.446 40 K N 1.691 122.124 120.400 0.055 0.000 2.485 40 K HA 0.191 4.511 4.320 0.000 0.000 0.277 40 K C 0.271 176.940 176.600 0.115 0.000 0.990 40 K CA 0.353 56.702 56.287 0.103 0.000 0.994 40 K CB 0.629 33.161 32.500 0.054 0.000 0.906 40 K HN 0.751 nan 8.250 nan 0.000 0.488 41 G N 1.418 110.301 108.800 0.138 0.000 2.552 41 G HA2 0.297 4.257 3.960 0.000 0.000 0.324 41 G HA3 0.297 4.257 3.960 0.000 0.000 0.324 41 G C -0.768 174.162 174.900 0.051 0.000 1.217 41 G CA -0.637 44.514 45.100 0.084 0.000 0.989 41 G HN 0.499 nan 8.290 nan 0.000 0.490 42 Q N -0.569 119.247 119.800 0.027 0.000 2.327 42 Q HA 0.510 4.850 4.340 0.000 0.000 0.254 42 Q C -0.096 175.899 176.000 -0.009 0.000 0.952 42 Q CA 0.198 56.007 55.803 0.010 0.000 0.884 42 Q CB 1.383 30.124 28.738 0.005 0.000 1.224 42 Q HN 0.497 nan 8.270 nan 0.000 0.422 43 T N 0.265 114.807 114.554 -0.019 0.000 2.775 43 T HA 0.164 4.514 4.350 0.000 0.000 0.320 43 T C -0.868 173.803 174.700 -0.049 0.000 1.597 43 T CA -0.530 61.539 62.100 -0.052 0.000 1.022 43 T CB 1.316 70.129 68.868 -0.091 0.000 1.485 43 T HN 0.701 nan 8.240 nan 0.000 0.494 44 E N 0.137 120.295 120.200 -0.070 0.000 2.572 44 E HA 0.220 4.570 4.350 0.000 0.000 0.220 44 E C 1.852 178.413 176.600 -0.065 0.000 0.945 44 E CA -0.352 56.019 56.400 -0.047 0.000 1.070 44 E CB 0.724 30.404 29.700 -0.034 0.000 1.090 44 E HN 0.405 nan 8.360 nan 0.000 0.506 45 R N 0.627 121.032 120.500 -0.159 0.000 2.060 45 R HA -0.004 4.337 4.340 0.000 0.000 0.225 45 R C 0.313 176.538 176.300 -0.126 0.000 1.155 45 R CA 1.396 57.343 56.100 -0.255 0.000 0.930 45 R CB -0.059 29.869 30.300 -0.619 0.000 0.829 45 R HN 0.092 nan 8.270 nan 0.000 0.433 46 Y N -3.019 117.296 120.300 0.025 0.000 2.687 46 Y HA 0.315 4.865 4.550 0.000 0.000 0.338 46 Y C -0.980 174.943 175.900 0.040 0.000 1.189 46 Y CA -1.732 56.385 58.100 0.028 0.000 1.097 46 Y CB 0.434 38.910 38.460 0.027 0.000 1.342 46 Y HN -0.141 nan 8.280 nan 0.000 0.461 47 R N 1.261 121.927 120.500 0.276 0.000 2.486 47 R HA 0.354 4.694 4.340 0.000 0.000 0.303 47 R C 1.163 177.621 176.300 0.263 0.000 0.958 47 R CA 2.048 58.262 56.100 0.191 0.000 1.077 47 R CB -0.478 29.894 30.300 0.120 0.000 0.921 47 R HN 1.614 nan 8.270 nan 0.000 0.406 48 G N 2.470 111.403 108.800 0.222 0.000 2.162 48 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 48 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 48 G C 0.786 175.928 174.900 0.403 0.000 0.976 48 G CA 0.471 45.760 45.100 0.316 0.000 0.655 48 G HN 0.832 nan 8.290 nan 0.000 0.533 49 A N -0.632 122.338 122.820 0.250 0.000 2.024 49 A HA 0.339 4.659 4.320 0.000 0.000 0.220 49 A C 1.043 178.628 177.584 0.003 0.000 1.164 49 A CA 2.025 54.087 52.037 0.041 0.000 0.643 49 A CB -0.026 18.642 19.000 -0.555 0.000 0.806 49 A HN 0.709 nan 8.150 nan 0.000 0.451 50 E N -2.426 117.804 120.200 0.052 0.000 2.343 50 E HA 0.567 4.917 4.350 0.000 0.000 0.278 50 E C -1.555 175.121 176.600 0.127 0.000 0.910 50 E CA -0.698 55.679 56.400 -0.038 0.000 0.757 50 E CB 1.932 31.605 29.700 -0.045 0.000 1.218 50 E HN 0.460 nan 8.360 nan 0.000 0.435 51 Y N -2.064 118.251 120.300 0.026 0.000 2.741 51 Y HA 0.595 5.145 4.550 0.000 0.000 0.339 51 Y C -1.027 174.896 175.900 0.038 0.000 1.226 51 Y CA -1.175 56.945 58.100 0.034 0.000 1.072 51 Y CB 0.728 39.215 38.460 0.045 0.000 1.331 51 Y HN 0.439 nan 8.280 nan 0.000 0.453 52 T N -1.059 113.681 114.554 0.310 0.000 2.924 52 T HA 0.770 5.120 4.350 0.000 0.000 0.291 52 T C -1.373 173.480 174.700 0.255 0.000 1.045 52 T CA -0.930 61.295 62.100 0.208 0.000 1.015 52 T CB 1.725 70.676 68.868 0.138 0.000 1.103 52 T HN 0.739 nan 8.240 nan 0.000 0.496 53 V N 2.723 122.765 119.914 0.213 0.000 2.350 53 V HA 0.467 4.587 4.120 0.000 0.000 0.276 53 V C -0.150 176.134 176.094 0.317 0.000 1.028 53 V CA -0.580 61.869 62.300 0.248 0.000 0.860 53 V CB 0.828 32.752 31.823 0.169 0.000 0.990 53 V HN 0.873 nan 8.190 nan 0.000 0.453 54 E N 3.042 123.443 120.200 0.334 0.000 2.281 54 E HA 0.427 4.777 4.350 0.000 0.000 0.262 54 E C -1.089 175.687 176.600 0.294 0.000 0.933 54 E CA -0.749 55.834 56.400 0.305 0.000 0.809 54 E CB 2.964 32.769 29.700 0.175 0.000 1.242 54 E HN 0.539 nan 8.360 nan 0.000 0.418 55 F N 2.603 122.498 119.950 -0.092 0.000 2.390 55 F HA 0.218 4.745 4.527 0.000 0.000 0.361 55 F C -0.644 175.049 175.800 -0.177 0.000 1.124 55 F CA -0.791 56.977 58.000 -0.387 0.000 1.149 55 F CB 0.172 38.911 39.000 -0.435 0.000 1.160 55 F HN 0.256 nan 8.300 nan 0.000 0.501 56 L N 2.475 123.499 121.223 -0.332 0.000 2.277 56 L HA 0.527 4.867 4.340 0.000 0.000 0.254 56 L C -1.012 175.666 176.870 -0.320 0.000 1.044 56 L CA -1.312 53.378 54.840 -0.250 0.000 0.842 56 L CB 1.019 43.024 42.059 -0.089 0.000 1.422 56 L HN 0.393 nan 8.230 nan 0.000 0.422 57 Q N 0.712 120.392 119.800 -0.200 0.000 2.332 57 Q HA 0.480 4.820 4.340 0.000 0.000 0.263 57 Q C -0.967 174.961 176.000 -0.120 0.000 0.979 57 Q CA 0.109 55.812 55.803 -0.167 0.000 0.885 57 Q CB 0.988 29.666 28.738 -0.100 0.000 1.218 57 Q HN 0.507 nan 8.270 nan 0.000 0.405 58 K N 1.632 121.961 120.400 -0.120 0.000 2.430 58 K HA 0.632 4.952 4.320 0.000 0.000 0.268 58 K C -1.152 175.406 176.600 -0.070 0.000 1.043 58 K CA -0.872 55.365 56.287 -0.083 0.000 0.899 58 K CB 1.544 33.999 32.500 -0.077 0.000 1.472 58 K HN 0.358 nan 8.250 nan 0.000 0.451 59 L N 1.205 122.393 121.223 -0.059 0.000 2.381 59 L HA 0.504 4.844 4.340 0.000 0.000 0.268 59 L C -0.832 176.019 176.870 -0.033 0.000 0.997 59 L CA -0.855 53.956 54.840 -0.047 0.000 0.818 59 L CB 2.128 44.156 42.059 -0.052 0.000 1.310 59 L HN 0.475 nan 8.230 nan 0.000 0.416 60 K N 3.597 123.986 120.400 -0.018 0.000 2.274 60 K HA 0.571 4.891 4.320 0.000 0.000 0.262 60 K C -1.584 175.015 176.600 -0.002 0.000 0.961 60 K CA -0.536 55.752 56.287 0.002 0.000 0.833 60 K CB 1.836 34.347 32.500 0.018 0.000 1.102 60 K HN 0.549 nan 8.250 nan 0.000 0.436 61 L N 3.605 124.826 121.223 -0.002 0.000 2.317 61 L HA 0.448 4.788 4.340 0.000 0.000 0.281 61 L C -1.002 175.873 176.870 0.008 0.000 1.024 61 L CA -0.381 54.455 54.840 -0.007 0.000 0.810 61 L CB 1.431 43.476 42.059 -0.022 0.000 1.240 61 L HN 0.756 nan 8.230 nan 0.000 0.427 62 E N 5.688 125.893 120.200 0.007 0.000 2.256 62 E HA 0.576 4.926 4.350 0.000 0.000 0.268 62 E C -1.462 175.142 176.600 0.008 0.000 0.877 62 E CA -0.530 55.879 56.400 0.015 0.000 0.757 62 E CB 2.858 32.568 29.700 0.017 0.000 1.183 62 E HN 0.457 nan 8.360 nan 0.000 0.418 63 I N 1.936 122.512 120.570 0.010 0.000 2.607 63 I HA 0.306 4.476 4.170 0.000 0.000 0.290 63 I C -0.927 175.195 176.117 0.008 0.000 1.129 63 I CA -1.082 60.221 61.300 0.005 0.000 1.042 63 I CB 2.215 40.215 38.000 -0.000 0.000 1.242 63 I HN 0.188 nan 8.210 nan 0.000 0.421 64 V N 6.303 126.221 119.914 0.006 0.000 2.370 64 V HA 0.589 4.709 4.120 0.000 0.000 0.283 64 V C -0.012 176.085 176.094 0.005 0.000 1.023 64 V CA -0.514 61.791 62.300 0.007 0.000 0.857 64 V CB 1.690 33.517 31.823 0.007 0.000 0.985 64 V HN 0.547 nan 8.190 nan 0.000 0.443 65 V N 1.772 121.689 119.914 0.005 0.000 3.141 65 V HA 0.690 4.810 4.120 0.000 0.000 0.312 65 V C -0.339 175.757 176.094 0.004 0.000 1.157 65 V CA -1.130 61.172 62.300 0.003 0.000 1.041 65 V CB 2.009 33.833 31.823 0.001 0.000 1.071 65 V HN 0.764 nan 8.190 nan 0.000 0.441 66 E N 0.769 120.971 120.200 0.002 0.000 2.383 66 E HA 0.118 4.468 4.350 0.000 0.000 0.264 66 E C -0.002 176.600 176.600 0.003 0.000 1.050 66 E CA -0.083 56.318 56.400 0.002 0.000 0.896 66 E CB 0.723 30.424 29.700 0.001 0.000 0.982 66 E HN 0.742 nan 8.360 nan 0.000 0.424 67 D N 2.042 122.445 120.400 0.004 0.000 2.172 67 D HA -0.216 4.424 4.640 0.000 0.000 0.196 67 D C 1.669 177.970 176.300 0.003 0.000 0.999 67 D CA 1.618 55.620 54.000 0.004 0.000 0.856 67 D CB -0.240 40.562 40.800 0.004 0.000 0.934 67 D HN 0.549 nan 8.370 nan 0.000 0.453 68 A N 0.307 123.128 122.820 0.002 0.000 2.067 68 A HA -0.163 4.157 4.320 0.000 0.000 0.219 68 A C 1.937 179.521 177.584 -0.001 0.000 1.158 68 A CA 1.045 53.082 52.037 0.000 0.000 0.661 68 A CB -0.321 18.679 19.000 0.000 0.000 0.801 68 A HN 0.254 nan 8.150 nan 0.000 0.452 69 Q N -0.605 119.194 119.800 -0.001 0.000 2.408 69 Q HA 0.074 4.414 4.340 0.000 0.000 0.205 69 Q C 1.742 177.740 176.000 -0.003 0.000 0.919 69 Q CA 0.442 56.244 55.803 -0.002 0.000 0.932 69 Q CB 0.021 28.757 28.738 -0.002 0.000 1.058 69 Q HN 0.468 nan 8.270 nan 0.000 0.517 70 V N 1.854 121.768 119.914 -0.001 0.000 2.231 70 V HA -0.336 3.784 4.120 0.000 0.000 0.250 70 V C 1.606 177.696 176.094 -0.006 0.000 1.058 70 V CA 2.315 64.614 62.300 -0.002 0.000 1.022 70 V CB -0.499 31.326 31.823 0.002 0.000 0.640 70 V HN 0.347 nan 8.190 nan 0.000 0.445 71 D N -0.249 120.147 120.400 -0.005 0.000 2.149 71 D HA -0.146 4.494 4.640 0.000 0.000 0.198 71 D C 2.279 178.573 176.300 -0.011 0.000 0.990 71 D CA 1.921 55.916 54.000 -0.008 0.000 0.839 71 D CB -0.499 40.298 40.800 -0.006 0.000 0.948 71 D HN 0.470 nan 8.370 nan 0.000 0.460 72 T N 0.360 114.909 114.554 -0.009 0.000 2.708 72 T HA -0.089 4.261 4.350 0.000 0.000 0.266 72 T C 2.261 176.954 174.700 -0.013 0.000 1.037 72 T CA 0.846 62.940 62.100 -0.010 0.000 1.146 72 T CB -0.331 68.532 68.868 -0.008 0.000 0.865 72 T HN -0.014 nan 8.240 nan 0.000 0.435 73 V N 1.365 121.272 119.914 -0.012 0.000 2.343 73 V HA -0.118 4.002 4.120 0.000 0.000 0.247 73 V C 2.392 178.473 176.094 -0.022 0.000 1.051 73 V CA 1.352 63.643 62.300 -0.015 0.000 1.036 73 V CB -0.647 31.169 31.823 -0.012 0.000 0.654 73 V HN 0.476 nan 8.190 nan 0.000 0.451 74 I N 0.169 120.725 120.570 -0.022 0.000 2.163 74 I HA -0.250 3.920 4.170 0.000 0.000 0.243 74 I C 2.332 178.429 176.117 -0.033 0.000 1.085 74 I CA 1.681 62.962 61.300 -0.031 0.000 1.347 74 I CB -0.536 37.446 38.000 -0.030 0.000 1.044 74 I HN 0.312 nan 8.210 nan 0.000 0.408 75 D N 0.903 121.288 120.400 -0.025 0.000 2.123 75 D HA -0.172 4.468 4.640 0.000 0.000 0.196 75 D C 2.199 178.483 176.300 -0.026 0.000 0.992 75 D CA 1.107 55.093 54.000 -0.024 0.000 0.833 75 D CB -0.203 40.586 40.800 -0.018 0.000 0.954 75 D HN 0.159 nan 8.370 nan 0.000 0.455 76 K N 0.471 120.856 120.400 -0.024 0.000 2.026 76 K HA -0.030 4.290 4.320 0.000 0.000 0.208 76 K C 2.383 178.964 176.600 -0.032 0.000 1.048 76 K CA 0.385 56.657 56.287 -0.025 0.000 0.929 76 K CB -0.481 32.007 32.500 -0.021 0.000 0.713 76 K HN 0.271 nan 8.250 nan 0.000 0.439 77 I N 0.669 121.216 120.570 -0.038 0.000 2.179 77 I HA -0.262 3.908 4.170 0.000 0.000 0.242 77 I C 2.319 178.403 176.117 -0.056 0.000 1.088 77 I CA 0.886 62.156 61.300 -0.049 0.000 1.357 77 I CB -0.335 37.632 38.000 -0.054 0.000 1.051 77 I HN -0.143 nan 8.210 nan 0.000 0.409 78 V N 1.134 121.016 119.914 -0.053 0.000 2.295 78 V HA -0.316 3.804 4.120 0.000 0.000 0.246 78 V C 2.734 178.802 176.094 -0.045 0.000 1.049 78 V CA 2.105 64.373 62.300 -0.053 0.000 1.024 78 V CB -1.003 30.792 31.823 -0.047 0.000 0.648 78 V HN 0.506 nan 8.190 nan 0.000 0.447 79 A N -0.258 122.541 122.820 -0.036 0.000 1.902 79 A HA -0.085 4.235 4.320 0.000 0.000 0.217 79 A C 2.330 179.896 177.584 -0.030 0.000 1.181 79 A CA 2.149 54.169 52.037 -0.028 0.000 0.623 79 A CB -0.648 18.339 19.000 -0.022 0.000 0.818 79 A HN 0.585 nan 8.150 nan 0.000 0.443 80 A N -0.967 121.831 122.820 -0.037 0.000 2.021 80 A HA 0.445 4.765 4.320 0.000 0.000 0.216 80 A C 2.236 179.781 177.584 -0.064 0.000 1.163 80 A CA 1.396 53.408 52.037 -0.041 0.000 0.676 80 A CB -0.504 18.472 19.000 -0.040 0.000 0.818 80 A HN 0.953 nan 8.150 nan 0.000 0.453 81 A N -0.643 122.130 122.820 -0.078 0.000 2.147 81 A HA 0.211 4.531 4.320 0.000 0.000 0.211 81 A C 1.385 178.904 177.584 -0.108 0.000 1.160 81 A CA 0.046 52.014 52.037 -0.115 0.000 0.781 81 A CB -0.235 18.695 19.000 -0.117 0.000 0.842 81 A HN 0.456 nan 8.150 nan 0.000 0.475 82 R N 0.664 121.123 120.500 -0.068 0.000 2.543 82 R HA 0.218 4.558 4.340 0.000 0.000 0.277 82 R C 0.919 177.207 176.300 -0.020 0.000 1.074 82 R CA 1.085 57.158 56.100 -0.046 0.000 1.076 82 R CB 0.462 30.743 30.300 -0.033 0.000 0.993 82 R HN 0.306 nan 8.270 nan 0.000 0.459 83 T N -0.203 114.350 114.554 -0.001 0.000 2.954 83 T HA 0.237 4.587 4.350 0.000 0.000 0.252 83 T C 1.201 175.919 174.700 0.031 0.000 0.983 83 T CA 0.414 62.541 62.100 0.045 0.000 0.941 83 T CB 0.634 69.566 68.868 0.106 0.000 1.141 83 T HN 0.785 nan 8.240 nan 0.000 0.500 84 G N 1.287 110.094 108.800 0.011 0.000 2.213 84 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 84 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 84 G C -0.207 174.696 174.900 0.005 0.000 0.991 84 G CA 0.073 45.176 45.100 0.006 0.000 0.629 84 G HN 0.674 nan 8.290 nan 0.000 0.517 85 E N 0.534 120.741 120.200 0.012 0.000 2.248 85 E HA 0.538 4.888 4.350 0.000 0.000 0.272 85 E C 0.570 177.167 176.600 -0.005 0.000 1.008 85 E CA -1.120 55.282 56.400 0.005 0.000 0.856 85 E CB 1.315 31.024 29.700 0.016 0.000 1.120 85 E HN 0.127 nan 8.360 nan 0.000 0.397 86 I N 1.737 122.295 120.570 -0.020 0.000 2.752 86 I HA -0.030 4.140 4.170 0.000 0.000 0.289 86 I C 1.385 177.490 176.117 -0.019 0.000 1.197 86 I CA 1.335 62.621 61.300 -0.023 0.000 1.432 86 I CB -0.281 37.693 38.000 -0.044 0.000 1.359 86 I HN 0.978 nan 8.210 nan 0.000 0.571 87 G N 5.015 113.810 108.800 -0.007 0.000 2.168 87 G HA2 -0.190 3.770 3.960 0.000 0.000 0.197 87 G HA3 -0.190 3.770 3.960 0.000 0.000 0.197 87 G C 0.604 175.497 174.900 -0.012 0.000 0.997 87 G CA 0.008 45.108 45.100 0.001 0.000 0.658 87 G HN 0.530 nan 8.290 nan 0.000 0.513 88 D N 0.688 121.074 120.400 -0.024 0.000 2.263 88 D HA 0.356 4.996 4.640 0.000 0.000 0.208 88 D C 1.788 178.047 176.300 -0.067 0.000 0.971 88 D CA 2.584 56.554 54.000 -0.049 0.000 0.867 88 D CB -0.053 40.718 40.800 -0.048 0.000 0.929 88 D HN 1.720 nan 8.370 nan 0.000 0.492 89 G N -0.568 108.200 108.800 -0.053 0.000 2.592 89 G HA2 -0.121 3.839 3.960 0.000 0.000 0.684 89 G HA3 -0.121 3.839 3.960 0.000 0.000 0.684 89 G C -0.881 173.947 174.900 -0.119 0.000 1.291 89 G CA -0.722 44.337 45.100 -0.068 0.000 0.891 89 G HN 0.156 nan 8.290 nan 0.000 0.544 90 K N -1.061 119.219 120.400 -0.200 0.000 2.444 90 K HA 0.760 5.080 4.320 0.000 0.000 0.252 90 K C -0.661 175.589 176.600 -0.583 0.000 0.993 90 K CA -0.912 55.141 56.287 -0.389 0.000 0.847 90 K CB 2.402 34.605 32.500 -0.494 0.000 1.340 90 K HN 0.471 nan 8.250 nan 0.000 0.446 91 I N 1.830 122.027 120.570 -0.621 0.000 2.465 91 I HA 0.408 4.578 4.170 0.000 0.000 0.291 91 I C -1.191 174.559 176.117 -0.611 0.000 1.014 91 I CA -0.779 60.223 61.300 -0.497 0.000 1.093 91 I CB 0.991 38.855 38.000 -0.226 0.000 1.267 91 I HN 0.338 nan 8.210 nan 0.000 0.431 92 F N 5.001 124.949 119.950 -0.003 0.000 2.520 92 F HA 0.591 5.118 4.527 -0.000 0.000 0.322 92 F C -0.165 175.633 175.800 -0.002 0.000 1.103 92 F CA -1.001 56.998 58.000 -0.000 0.000 0.926 92 F CB 1.813 40.814 39.000 0.002 0.000 1.154 92 F HN -0.051 nan 8.300 nan 0.000 0.453 93 V N 2.395 122.413 119.914 0.173 0.000 2.448 93 V HA 0.748 4.868 4.120 0.000 0.000 0.295 93 V C -0.452 175.694 176.094 0.086 0.000 1.025 93 V CA -0.609 61.748 62.300 0.095 0.000 0.859 93 V CB 1.590 33.446 31.823 0.054 0.000 0.988 93 V HN 0.882 nan 8.190 nan 0.000 0.431 94 S N 5.228 120.965 115.700 0.062 0.000 2.661 94 S HA 0.785 5.255 4.470 0.000 0.000 0.285 94 S C -3.199 171.417 174.600 0.027 0.000 1.138 94 S CA -1.654 56.571 58.200 0.041 0.000 0.855 94 S CB 2.674 65.893 63.200 0.033 0.000 1.136 94 S HN 0.519 nan 8.310 nan 0.000 0.484 95 P HA 0.485 nan 4.420 nan 0.000 0.282 95 P C -1.196 176.111 177.300 0.011 0.000 1.249 95 P CA -0.528 62.580 63.100 0.014 0.000 0.806 95 P CB 1.101 32.808 31.700 0.010 0.000 0.984 96 V N 3.138 123.057 119.914 0.010 0.000 2.482 96 V HA 0.128 4.248 4.120 0.000 0.000 0.295 96 V C 0.655 176.752 176.094 0.006 0.000 1.026 96 V CA -0.233 62.072 62.300 0.008 0.000 0.856 96 V CB 1.565 33.393 31.823 0.008 0.000 1.001 96 V HN 0.490 nan 8.190 nan 0.000 0.424 97 D N 2.809 123.211 120.400 0.005 0.000 2.213 97 D HA 0.021 4.661 4.640 0.000 0.000 0.205 97 D C 0.703 177.005 176.300 0.003 0.000 0.961 97 D CA 0.897 54.899 54.000 0.004 0.000 0.853 97 D CB 0.560 41.362 40.800 0.003 0.000 0.967 97 D HN 0.813 nan 8.370 nan 0.000 0.496 98 Q N -0.750 119.052 119.800 0.003 0.000 2.578 98 Q HA 0.479 4.819 4.340 0.000 0.000 0.284 98 Q C -1.246 174.755 176.000 0.003 0.000 0.960 98 Q CA -0.906 54.898 55.803 0.003 0.000 0.809 98 Q CB 1.620 30.359 28.738 0.002 0.000 1.462 98 Q HN -0.032 nan 8.270 nan 0.000 0.392 99 T N -0.923 113.632 114.554 0.002 0.000 2.876 99 T HA 0.801 5.151 4.350 0.000 0.000 0.289 99 T C -0.841 173.860 174.700 0.002 0.000 1.014 99 T CA -0.626 61.475 62.100 0.002 0.000 0.986 99 T CB 1.066 69.935 68.868 0.002 0.000 1.021 99 T HN 0.458 nan 8.240 nan 0.000 0.458 100 I N 1.463 122.034 120.570 0.001 0.000 2.499 100 I HA 0.483 4.653 4.170 0.000 0.000 0.288 100 I C 0.055 176.173 176.117 0.001 0.000 1.048 100 I CA -0.800 60.500 61.300 0.001 0.000 1.062 100 I CB 2.264 40.264 38.000 0.001 0.000 1.238 100 I HN 0.662 nan 8.210 nan 0.000 0.426 101 R N 5.601 126.101 120.500 0.001 0.000 2.216 101 R HA 0.439 4.779 4.340 0.000 0.000 0.332 101 R C 0.811 177.111 176.300 0.000 0.000 1.056 101 R CA -0.198 55.903 56.100 0.001 0.000 0.901 101 R CB 0.527 30.828 30.300 0.000 0.000 1.039 101 R HN 0.716 nan 8.270 nan 0.000 0.456 102 I N 3.561 124.132 120.570 0.000 0.000 2.163 102 I HA -0.345 3.825 4.170 0.000 0.000 0.243 102 I C 2.530 178.647 176.117 0.000 0.000 1.085 102 I CA 1.437 62.737 61.300 0.000 0.000 1.347 102 I CB -0.255 37.745 38.000 0.000 0.000 1.044 102 I HN 0.690 nan 8.210 nan 0.000 0.408 103 R N 0.619 121.119 120.500 0.000 0.000 2.091 103 R HA -0.202 4.139 4.340 0.000 0.000 0.238 103 R C 2.218 178.518 176.300 0.000 0.000 1.136 103 R CA 2.342 58.442 56.100 0.000 0.000 0.959 103 R CB -0.185 30.115 30.300 -0.000 0.000 0.856 103 R HN 0.540 nan 8.270 nan 0.000 0.437 104 T N -5.270 109.284 114.554 0.000 0.000 2.990 104 T HA 0.274 4.624 4.350 0.000 0.000 0.249 104 T C 1.316 176.016 174.700 0.000 0.000 1.039 104 T CA 0.461 62.561 62.100 0.000 0.000 1.036 104 T CB 0.933 69.801 68.868 0.000 0.000 0.994 104 T HN 0.405 nan 8.240 nan 0.000 0.489 105 G N 1.457 110.257 108.800 0.000 0.000 2.176 105 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 105 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 105 G C -0.196 174.704 174.900 0.000 0.000 0.979 105 G CA 0.029 45.130 45.100 0.000 0.000 0.641 105 G HN 0.668 nan 8.290 nan 0.000 0.530 106 E N 0.758 120.958 120.200 0.000 0.000 2.442 106 E HA 0.379 4.729 4.350 0.000 0.000 0.262 106 E C 0.412 177.013 176.600 0.001 0.000 1.004 106 E CA 0.619 57.020 56.400 0.000 0.000 0.928 106 E CB 0.408 30.108 29.700 0.000 0.000 0.937 106 E HN 0.420 nan 8.360 nan 0.000 0.446 107 K N 2.259 122.659 120.400 0.001 0.000 2.328 107 K HA 0.402 4.722 4.320 0.000 0.000 0.246 107 K C -0.706 175.895 176.600 0.001 0.000 0.955 107 K CA -0.922 55.366 56.287 0.001 0.000 0.817 107 K CB 1.543 34.044 32.500 0.001 0.000 1.208 107 K HN 0.261 nan 8.250 nan 0.000 0.432 108 N N 1.176 119.877 118.700 0.001 0.000 2.480 108 N HA 0.482 5.222 4.740 0.000 0.000 0.289 108 N C -2.030 173.481 175.510 0.002 0.000 1.073 108 N CA -0.243 52.807 53.050 0.001 0.000 0.885 108 N CB 1.992 40.480 38.487 0.002 0.000 1.421 108 N HN 0.734 nan 8.380 nan 0.000 0.503 109 A N 2.342 125.163 122.820 0.002 0.000 2.435 109 A HA 0.547 4.868 4.320 0.000 0.000 0.304 109 A C -0.883 176.702 177.584 0.002 0.000 1.064 109 A CA -0.714 51.324 52.037 0.002 0.000 0.727 109 A CB 1.123 20.125 19.000 0.002 0.000 1.284 109 A HN 0.523 nan 8.150 nan 0.000 0.415 110 D N 0.961 121.362 120.400 0.002 0.000 2.339 110 D HA 0.514 5.154 4.640 0.000 0.000 0.245 110 D C 0.355 176.656 176.300 0.002 0.000 1.115 110 D CA 0.626 54.627 54.000 0.003 0.000 0.917 110 D CB 1.543 42.345 40.800 0.003 0.000 1.192 110 D HN 0.730 nan 8.370 nan 0.000 0.428 111 A N 1.725 124.546 122.820 0.002 0.000 2.312 111 A HA 0.523 4.843 4.320 0.000 0.000 0.328 111 A C 0.601 178.186 177.584 0.002 0.000 1.158 111 A CA -0.790 51.248 52.037 0.002 0.000 0.821 111 A CB 0.468 19.469 19.000 0.002 0.000 1.170 111 A HN 0.510 nan 8.150 nan 0.000 0.490 112 I N 0.000 120.571 120.570 0.002 0.000 2.984 112 I HA 0.000 4.170 4.170 0.000 0.000 0.288 112 I CA 0.000 61.301 61.300 0.002 0.000 1.566 112 I CB 0.000 38.001 38.000 0.002 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494