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 3ofp_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.613 176.600 0.022 0.000 0.988 3 K CA 0.000 56.298 56.287 0.019 0.000 0.838 3 K CB 0.000 32.513 32.500 0.021 0.000 1.064 4 I N 0.701 121.286 120.570 0.025 0.000 3.783 4 I HA 0.367 4.537 4.170 0.000 0.000 0.272 4 I C 0.533 176.679 176.117 0.048 0.000 1.329 4 I CA -1.326 59.990 61.300 0.027 0.000 0.887 4 I CB 0.625 38.634 38.000 0.014 0.000 1.596 4 I HN 0.584 nan 8.210 nan 0.000 0.712 5 R N 1.465 122.001 120.500 0.059 0.000 2.473 5 R HA 0.014 4.354 4.340 0.000 0.000 0.315 5 R C -0.423 175.965 176.300 0.147 0.000 0.972 5 R CA 0.329 56.491 56.100 0.104 0.000 1.047 5 R CB 0.062 30.438 30.300 0.128 0.000 0.932 5 R HN 0.535 nan 8.270 nan 0.000 0.411 6 T N 5.744 120.369 114.554 0.119 0.000 2.821 6 T HA 0.295 4.645 4.350 0.000 0.000 0.307 6 T C -0.172 174.581 174.700 0.088 0.000 1.034 6 T CA -0.853 61.311 62.100 0.107 0.000 0.953 6 T CB 0.347 69.255 68.868 0.066 0.000 0.968 6 T HN 0.301 nan 8.240 nan 0.000 0.462 7 L N 4.258 125.532 121.223 0.084 0.000 2.312 7 L HA 0.476 4.816 4.340 0.000 0.000 0.281 7 L C 0.328 177.186 176.870 -0.019 0.000 1.070 7 L CA -0.537 54.303 54.840 -0.000 0.000 0.805 7 L CB 1.270 43.254 42.059 -0.125 0.000 1.174 7 L HN 0.719 nan 8.230 nan 0.000 0.434 8 Q N 1.501 121.285 119.800 -0.026 0.000 2.400 8 Q HA 0.614 4.954 4.340 0.000 0.000 0.255 8 Q C -0.306 175.668 176.000 -0.044 0.000 1.008 8 Q CA -0.161 55.627 55.803 -0.024 0.000 0.841 8 Q CB 1.647 30.380 28.738 -0.009 0.000 1.220 8 Q HN 0.826 nan 8.270 nan 0.000 0.474 9 G N 2.127 110.894 108.800 -0.055 0.000 2.672 9 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 9 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 9 G C -1.647 173.219 174.900 -0.056 0.000 1.375 9 G CA -0.921 44.139 45.100 -0.068 0.000 0.890 9 G HN 0.504 nan 8.290 nan 0.000 0.476 10 R N 1.191 121.657 120.500 -0.056 0.000 2.265 10 R HA 0.499 4.839 4.340 0.000 0.000 0.328 10 R C -0.118 176.149 176.300 -0.055 0.000 0.969 10 R CA -0.461 55.612 56.100 -0.046 0.000 0.832 10 R CB 1.111 31.388 30.300 -0.037 0.000 1.139 10 R HN 0.340 nan 8.270 nan 0.000 0.457 11 V N 4.483 124.366 119.914 -0.050 0.000 2.953 11 V HA -0.101 4.019 4.120 0.000 0.000 0.304 11 V C 0.935 176.997 176.094 -0.054 0.000 1.138 11 V CA 0.579 62.846 62.300 -0.055 0.000 1.266 11 V CB 1.221 33.018 31.823 -0.043 0.000 0.923 11 V HN 0.777 nan 8.190 nan 0.000 0.505 12 V N 2.054 121.930 119.914 -0.064 0.000 3.623 12 V HA 0.334 4.454 4.120 0.000 0.000 0.283 12 V C 0.279 176.337 176.094 -0.060 0.000 1.643 12 V CA 0.823 63.089 62.300 -0.058 0.000 1.121 12 V CB 1.002 32.788 31.823 -0.061 0.000 0.933 12 V HN 0.865 nan 8.190 nan 0.000 0.420 13 S N 0.544 116.202 115.700 -0.071 0.000 2.721 13 S HA 0.408 4.878 4.470 0.000 0.000 0.264 13 S C -0.419 174.150 174.600 -0.051 0.000 1.161 13 S CA -0.282 57.880 58.200 -0.064 0.000 1.113 13 S CB 1.317 64.465 63.200 -0.088 0.000 1.079 13 S HN 0.400 nan 8.310 nan 0.000 0.479 14 D N 2.609 122.988 120.400 -0.034 0.000 2.358 14 D HA 0.265 4.905 4.640 0.000 0.000 0.224 14 D C 1.108 177.398 176.300 -0.017 0.000 1.123 14 D CA 0.172 54.156 54.000 -0.026 0.000 0.833 14 D CB 0.404 41.190 40.800 -0.023 0.000 0.946 14 D HN 0.310 nan 8.370 nan 0.000 0.505 15 K N -0.576 119.816 120.400 -0.014 0.000 2.354 15 K HA 0.204 4.524 4.320 0.000 0.000 0.194 15 K C 0.843 177.448 176.600 0.008 0.000 1.045 15 K CA 0.043 56.328 56.287 -0.003 0.000 1.026 15 K CB 0.587 33.086 32.500 -0.002 0.000 0.866 15 K HN 0.258 nan 8.250 nan 0.000 0.530 16 M N 1.473 121.081 119.600 0.012 0.000 2.247 16 M HA 0.097 4.577 4.480 0.000 0.000 0.326 16 M C 0.222 176.540 176.300 0.031 0.000 1.134 16 M CA 0.133 55.452 55.300 0.032 0.000 1.136 16 M CB 0.650 33.282 32.600 0.054 0.000 1.454 16 M HN -0.151 nan 8.290 nan 0.000 0.467 17 E N 2.605 122.830 120.200 0.043 0.000 2.003 17 E HA 0.098 4.448 4.350 0.000 0.000 0.279 17 E C -0.339 176.298 176.600 0.061 0.000 1.132 17 E CA 0.073 56.498 56.400 0.042 0.000 0.888 17 E CB 0.220 29.946 29.700 0.043 0.000 1.056 17 E HN 0.533 nan 8.360 nan 0.000 0.399 18 K N 0.307 120.723 120.400 0.027 0.000 3.379 18 K HA -0.140 4.180 4.320 0.000 0.000 0.300 18 K C -0.573 176.016 176.600 -0.018 0.000 1.302 18 K CA 0.844 57.125 56.287 -0.009 0.000 0.877 18 K CB -1.458 31.097 32.500 0.092 0.000 1.343 18 K HN 0.657 nan 8.250 nan 0.000 0.488 19 S N -0.217 115.499 115.700 0.027 0.000 2.567 19 S HA 0.805 5.275 4.470 0.000 0.000 0.270 19 S C -1.063 173.553 174.600 0.026 0.000 1.152 19 S CA -0.979 57.257 58.200 0.060 0.000 0.835 19 S CB 2.694 66.002 63.200 0.180 0.000 1.115 19 S HN 0.392 nan 8.310 nan 0.000 0.459 20 I N -0.997 119.580 120.570 0.011 0.000 2.827 20 I HA 0.649 4.819 4.170 0.000 0.000 0.298 20 I C -1.626 174.433 176.117 -0.097 0.000 1.235 20 I CA -1.031 60.245 61.300 -0.039 0.000 1.021 20 I CB 1.459 39.434 38.000 -0.043 0.000 1.259 20 I HN 0.544 nan 8.210 nan 0.000 0.427 21 V N 6.091 125.897 119.914 -0.180 0.000 2.372 21 V HA 0.311 4.431 4.120 0.000 0.000 0.261 21 V C 0.492 176.468 176.094 -0.198 0.000 1.055 21 V CA -0.341 61.771 62.300 -0.314 0.000 0.930 21 V CB 0.797 32.350 31.823 -0.450 0.000 1.031 21 V HN 0.525 nan 8.190 nan 0.000 0.479 22 V N 4.421 124.230 119.914 -0.175 0.000 2.716 22 V HA 0.814 4.934 4.120 0.000 0.000 0.304 22 V C 0.601 176.604 176.094 -0.151 0.000 1.053 22 V CA -0.313 61.903 62.300 -0.140 0.000 0.984 22 V CB 1.724 33.470 31.823 -0.128 0.000 1.021 22 V HN 0.932 nan 8.190 nan 0.000 0.467 23 A N 3.811 126.558 122.820 -0.122 0.000 2.282 23 A HA 0.975 5.295 4.320 0.000 0.000 0.324 23 A C -0.966 176.548 177.584 -0.116 0.000 1.119 23 A CA -0.562 51.408 52.037 -0.112 0.000 0.880 23 A CB 1.019 19.969 19.000 -0.083 0.000 1.294 23 A HN 0.670 nan 8.150 nan 0.000 0.493 24 I N 0.491 120.999 120.570 -0.104 0.000 2.608 24 I HA 0.203 4.373 4.170 0.000 0.000 0.280 24 I C -0.364 175.713 176.117 -0.067 0.000 1.186 24 I CA 0.200 61.443 61.300 -0.095 0.000 1.081 24 I CB 1.759 39.679 38.000 -0.133 0.000 1.272 24 I HN 0.769 nan 8.210 nan 0.000 0.460 25 E N 5.594 125.764 120.200 -0.051 0.000 2.369 25 E HA 0.739 5.089 4.350 0.000 0.000 0.255 25 E C -0.199 176.385 176.600 -0.026 0.000 1.172 25 E CA -0.590 55.781 56.400 -0.048 0.000 0.932 25 E CB 1.030 30.703 29.700 -0.046 0.000 1.040 25 E HN 0.542 nan 8.360 nan 0.000 0.454 26 R N -0.021 120.455 120.500 -0.041 0.000 2.741 26 R HA 0.396 4.736 4.340 0.000 0.000 0.276 26 R C -1.674 174.607 176.300 -0.030 0.000 1.028 26 R CA -0.852 55.257 56.100 0.014 0.000 0.865 26 R CB 0.571 30.885 30.300 0.024 0.000 1.268 26 R HN 0.323 nan 8.270 nan 0.000 0.475 27 F N 1.128 121.084 119.950 0.010 0.000 2.403 27 F HA 0.413 4.940 4.527 0.000 0.000 0.355 27 F C -0.454 175.448 175.800 0.169 0.000 1.119 27 F CA -0.656 57.368 58.000 0.041 0.000 1.007 27 F CB 2.289 41.203 39.000 -0.143 0.000 1.194 27 F HN 0.325 nan 8.300 nan 0.000 0.443 28 V N 6.297 126.436 119.914 0.375 0.000 2.313 28 V HA 0.408 4.528 4.120 0.000 0.000 0.278 28 V C -0.278 176.056 176.094 0.400 0.000 1.017 28 V CA -0.915 61.596 62.300 0.351 0.000 0.823 28 V CB 0.871 32.788 31.823 0.156 0.000 1.010 28 V HN 0.580 nan 8.190 nan 0.000 0.443 29 K N 6.587 127.215 120.400 0.379 0.000 2.366 29 K HA -0.059 4.261 4.320 0.000 0.000 0.272 29 K C 0.322 176.851 176.600 -0.119 0.000 1.151 29 K CA 0.645 56.701 56.287 -0.386 0.000 1.173 29 K CB -0.603 31.554 32.500 -0.571 0.000 0.853 29 K HN 0.885 nan 8.250 nan 0.000 0.473 30 H N 5.587 124.582 119.070 -0.125 0.000 3.038 30 H HA -0.033 4.523 4.556 0.000 0.000 0.338 30 H C -1.719 173.551 175.328 -0.096 0.000 1.041 30 H CA -0.858 55.157 56.048 -0.055 0.000 1.394 30 H CB 0.924 30.691 29.762 0.008 0.000 1.357 30 H HN 0.506 nan 8.280 nan 0.000 0.600 31 P HA -0.149 nan 4.420 nan 0.000 0.210 31 P C 1.443 178.554 177.300 -0.315 0.000 1.189 31 P CA 1.679 64.489 63.100 -0.483 0.000 0.920 31 P CB 0.143 31.513 31.700 -0.550 0.000 0.782 32 I N -4.236 116.095 120.570 -0.398 0.000 3.419 32 I HA -0.021 4.149 4.170 0.000 0.000 0.286 32 I C 1.284 177.218 176.117 -0.305 0.000 1.268 32 I CA 0.983 62.080 61.300 -0.338 0.000 1.414 32 I CB -0.364 37.303 38.000 -0.556 0.000 1.074 32 I HN -0.008 nan 8.210 nan 0.000 0.457 33 Y N 0.386 120.898 120.300 0.354 0.000 2.448 33 Y HA 0.376 4.926 4.550 0.000 0.000 0.257 33 Y C 1.732 177.668 175.900 0.060 0.000 1.089 33 Y CA -0.064 58.103 58.100 0.111 0.000 1.245 33 Y CB 0.894 39.317 38.460 -0.061 0.000 1.282 33 Y HN 0.106 nan 8.280 nan 0.000 0.529 34 G N 1.895 110.813 108.800 0.198 0.000 2.246 34 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 34 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 34 G C -0.151 174.726 174.900 -0.039 0.000 1.055 34 G CA 0.120 45.227 45.100 0.012 0.000 0.851 34 G HN 0.112 nan 8.290 nan 0.000 0.500 35 K N -0.394 120.031 120.400 0.042 0.000 2.182 35 K HA 0.575 4.895 4.320 0.000 0.000 0.262 35 K C -0.519 176.128 176.600 0.077 0.000 0.957 35 K CA -1.111 55.202 56.287 0.044 0.000 0.842 35 K CB 0.528 33.065 32.500 0.061 0.000 1.099 35 K HN -0.046 nan 8.250 nan 0.000 0.438 36 F N 5.318 125.399 119.950 0.219 0.000 2.405 36 F HA 0.258 4.785 4.527 0.000 0.000 0.358 36 F C 0.793 176.829 175.800 0.393 0.000 1.151 36 F CA -0.682 57.538 58.000 0.367 0.000 1.161 36 F CB -0.043 39.182 39.000 0.375 0.000 1.245 36 F HN 0.342 nan 8.300 nan 0.000 0.545 37 I N 1.990 122.762 120.570 0.337 0.000 2.750 37 I HA 0.527 4.697 4.170 0.000 0.000 0.308 37 I C -0.322 175.529 176.117 -0.442 0.000 1.016 37 I CA -0.991 60.296 61.300 -0.021 0.000 1.098 37 I CB 1.403 39.421 38.000 0.030 0.000 1.279 37 I HN 0.083 nan 8.210 nan 0.000 0.454 38 K N 3.210 123.304 120.400 -0.511 0.000 2.168 38 K HA 0.446 4.766 4.320 0.000 0.000 0.258 38 K C -0.621 175.825 176.600 -0.256 0.000 1.010 38 K CA -0.421 55.539 56.287 -0.546 0.000 0.929 38 K CB 0.981 33.264 32.500 -0.362 0.000 0.998 38 K HN 0.598 nan 8.250 nan 0.000 0.479 39 R N -0.601 119.779 120.500 -0.200 0.000 2.643 39 R HA 0.330 4.670 4.340 0.000 0.000 0.269 39 R C -1.360 174.893 176.300 -0.079 0.000 1.037 39 R CA -0.393 55.648 56.100 -0.099 0.000 0.894 39 R CB 1.739 32.003 30.300 -0.060 0.000 1.238 39 R HN 0.819 nan 8.270 nan 0.000 0.459 40 T N -1.323 113.198 114.554 -0.056 0.000 2.900 40 T HA 0.764 5.114 4.350 0.000 0.000 0.295 40 T C -0.800 173.873 174.700 -0.045 0.000 1.044 40 T CA -0.771 61.297 62.100 -0.053 0.000 0.995 40 T CB 2.079 70.916 68.868 -0.052 0.000 1.072 40 T HN 0.366 nan 8.240 nan 0.000 0.473 41 T N 2.072 116.591 114.554 -0.059 0.000 2.928 41 T HA 0.494 4.844 4.350 0.000 0.000 0.296 41 T C -0.897 173.751 174.700 -0.088 0.000 1.000 41 T CA -0.966 61.098 62.100 -0.060 0.000 0.989 41 T CB 1.438 70.268 68.868 -0.064 0.000 1.005 41 T HN 0.603 nan 8.240 nan 0.000 0.442 42 K N 2.734 123.098 120.400 -0.059 0.000 2.334 42 K HA 0.508 4.828 4.320 0.000 0.000 0.265 42 K C -1.070 175.507 176.600 -0.038 0.000 1.039 42 K CA -0.793 55.451 56.287 -0.071 0.000 0.920 42 K CB 0.694 33.166 32.500 -0.047 0.000 1.160 42 K HN 0.155 nan 8.250 nan 0.000 0.451 43 L N 4.156 125.292 121.223 -0.144 0.000 2.265 43 L HA 0.233 4.573 4.340 0.000 0.000 0.289 43 L C -0.330 176.517 176.870 -0.038 0.000 1.033 43 L CA -0.789 53.957 54.840 -0.156 0.000 0.814 43 L CB 0.368 42.026 42.059 -0.669 0.000 1.203 43 L HN 0.531 nan 8.230 nan 0.000 0.423 44 H N 2.271 121.330 119.070 -0.018 0.000 3.215 44 H HA 0.283 4.839 4.556 0.000 0.000 0.253 44 H C -0.087 175.305 175.328 0.106 0.000 1.102 44 H CA -0.067 56.005 56.048 0.041 0.000 1.482 44 H CB 0.103 29.905 29.762 0.067 0.000 1.542 44 H HN 0.253 nan 8.280 nan 0.000 0.498 45 V N 3.153 123.152 119.914 0.143 0.000 2.713 45 V HA 0.241 4.361 4.120 0.000 0.000 0.307 45 V C 0.124 176.339 176.094 0.201 0.000 1.052 45 V CA -0.887 61.529 62.300 0.194 0.000 0.967 45 V CB 1.553 33.440 31.823 0.106 0.000 1.019 45 V HN 0.831 nan 8.190 nan 0.000 0.459 46 H N 2.209 121.350 119.070 0.117 0.000 2.495 46 H HA 0.686 5.242 4.556 0.000 0.000 0.348 46 H C -1.419 173.947 175.328 0.063 0.000 1.113 46 H CA -0.730 55.367 56.048 0.082 0.000 1.195 46 H CB 1.733 31.544 29.762 0.082 0.000 1.521 46 H HN 0.781 nan 8.280 nan 0.000 0.509 47 D N 4.098 124.132 120.400 -0.610 0.000 2.330 47 D HA 0.076 4.716 4.640 0.000 0.000 0.249 47 D C 0.265 176.291 176.300 -0.456 0.000 1.306 47 D CA -0.644 53.087 54.000 -0.448 0.000 0.956 47 D CB 0.950 41.651 40.800 -0.164 0.000 1.261 47 D HN 0.648 nan 8.370 nan 0.000 0.544 48 E N 1.507 121.417 120.200 -0.483 0.000 2.171 48 E HA -0.209 4.141 4.350 0.000 0.000 0.197 48 E C 0.935 177.483 176.600 -0.087 0.000 0.997 48 E CA 0.878 57.179 56.400 -0.165 0.000 0.810 48 E CB -0.043 29.669 29.700 0.019 0.000 0.738 48 E HN 0.603 nan 8.360 nan 0.000 0.467 49 N N 0.870 119.523 118.700 -0.079 0.000 2.132 49 N HA -0.185 4.555 4.740 0.000 0.000 0.191 49 N C 0.392 175.872 175.510 -0.050 0.000 1.015 49 N CA 0.673 53.696 53.050 -0.046 0.000 0.864 49 N CB -0.062 38.403 38.487 -0.036 0.000 1.006 49 N HN 0.094 nan 8.380 nan 0.000 0.430 50 N N 0.038 118.691 118.700 -0.078 0.000 2.708 50 N HA -0.180 4.560 4.740 0.000 0.000 0.251 50 N C 0.148 175.633 175.510 -0.042 0.000 1.123 50 N CA 0.840 53.852 53.050 -0.063 0.000 0.739 50 N CB -0.695 37.764 38.487 -0.046 0.000 1.113 50 N HN 0.526 nan 8.380 nan 0.000 0.561 51 E N -0.141 120.036 120.200 -0.039 0.000 2.085 51 E HA -0.196 4.154 4.350 0.000 0.000 0.194 51 E C 1.841 178.424 176.600 -0.027 0.000 0.994 51 E CA 1.292 57.676 56.400 -0.027 0.000 0.801 51 E CB -0.991 28.696 29.700 -0.022 0.000 0.743 51 E HN 0.752 nan 8.360 nan 0.000 0.453 52 C N 0.221 119.501 119.300 -0.034 0.000 0.170 52 C HA -0.078 4.382 4.460 0.000 0.000 0.017 52 C C 1.344 176.318 174.990 -0.026 0.000 0.171 52 C CA 0.162 59.161 59.018 -0.032 0.000 0.499 52 C CB -1.715 26.005 27.740 -0.034 0.000 3.212 52 C HN 1.055 nan 8.230 nan 0.000 1.118 53 G N -0.244 108.541 108.800 -0.025 0.000 2.992 53 G HA2 0.307 4.267 3.960 0.000 0.000 0.677 53 G HA3 0.307 4.267 3.960 0.000 0.000 0.677 53 G C -0.697 174.189 174.900 -0.024 0.000 1.191 53 G CA -0.023 45.065 45.100 -0.022 0.000 1.178 53 G HN 2.334 nan 8.290 nan 0.000 0.506 54 I N 2.173 122.729 120.570 -0.024 0.000 2.741 54 I HA 0.397 4.567 4.170 0.000 0.000 0.288 54 I C 1.362 177.465 176.117 -0.023 0.000 1.192 54 I CA 2.255 63.539 61.300 -0.027 0.000 1.426 54 I CB 0.494 38.479 38.000 -0.025 0.000 1.367 54 I HN 2.062 nan 8.210 nan 0.000 0.563 55 G N 5.074 113.858 108.800 -0.026 0.000 2.424 55 G HA2 -0.239 3.721 3.960 0.000 0.000 0.207 55 G HA3 -0.239 3.721 3.960 0.000 0.000 0.207 55 G C 0.060 174.947 174.900 -0.021 0.000 1.061 55 G CA 0.053 45.140 45.100 -0.022 0.000 0.657 55 G HN 0.652 nan 8.290 nan 0.000 0.508 56 D N 0.339 120.726 120.400 -0.021 0.000 2.335 56 D HA 0.438 5.078 4.640 0.000 0.000 0.236 56 D C 0.476 176.763 176.300 -0.022 0.000 1.297 56 D CA 0.211 54.200 54.000 -0.019 0.000 0.906 56 D CB 0.930 41.719 40.800 -0.018 0.000 1.164 56 D HN 0.342 nan 8.370 nan 0.000 0.469 57 V N 0.450 120.353 119.914 -0.019 0.000 2.513 57 V HA 0.433 4.553 4.120 0.000 0.000 0.299 57 V C -0.127 175.956 176.094 -0.019 0.000 1.035 57 V CA -0.662 61.625 62.300 -0.022 0.000 0.889 57 V CB 1.776 33.588 31.823 -0.017 0.000 0.988 57 V HN 0.428 nan 8.190 nan 0.000 0.440 58 V N 2.411 122.311 119.914 -0.024 0.000 2.815 58 V HA 0.774 4.894 4.120 0.000 0.000 0.314 58 V C -0.434 175.655 176.094 -0.009 0.000 1.064 58 V CA -0.885 61.405 62.300 -0.017 0.000 0.952 58 V CB 1.915 33.725 31.823 -0.022 0.000 1.020 58 V HN 0.915 nan 8.190 nan 0.000 0.439 59 E N 3.642 123.847 120.200 0.007 0.000 2.103 59 E HA 0.510 4.860 4.350 0.000 0.000 0.254 59 E C -0.334 176.297 176.600 0.052 0.000 0.940 59 E CA -0.542 55.873 56.400 0.024 0.000 0.771 59 E CB 0.527 30.244 29.700 0.027 0.000 1.153 59 E HN 0.877 nan 8.360 nan 0.000 0.428 60 I N 0.898 121.504 120.570 0.060 0.000 2.664 60 I HA 0.669 4.839 4.170 0.000 0.000 0.308 60 I C -0.175 176.100 176.117 0.263 0.000 0.984 60 I CA -1.188 60.193 61.300 0.135 0.000 1.213 60 I CB 1.389 39.436 38.000 0.077 0.000 1.379 60 I HN 0.433 nan 8.210 nan 0.000 0.501 61 R N 2.384 123.117 120.500 0.388 0.000 2.808 61 R HA 0.521 4.861 4.340 0.000 0.000 0.272 61 R C -1.283 175.239 176.300 0.371 0.000 0.995 61 R CA -0.870 55.475 56.100 0.408 0.000 0.917 61 R CB 1.739 32.140 30.300 0.168 0.000 1.217 61 R HN 0.784 nan 8.270 nan 0.000 0.471 62 E N 1.402 121.461 120.200 -0.234 0.000 2.283 62 E HA 0.367 4.717 4.350 0.000 0.000 0.278 62 E C -0.638 175.664 176.600 -0.496 0.000 1.027 62 E CA -0.651 55.089 56.400 -1.100 0.000 0.843 62 E CB 1.046 29.719 29.700 -1.712 0.000 1.062 62 E HN 0.755 nan 8.360 nan 0.000 0.401 63 C N 2.595 121.633 119.300 -0.437 0.000 3.321 63 C HA 0.622 5.082 4.460 0.000 0.000 0.363 63 C C -0.063 174.807 174.990 -0.200 0.000 1.705 63 C CA -1.139 57.744 59.018 -0.224 0.000 1.298 63 C CB 0.460 28.137 27.740 -0.105 0.000 2.086 63 C HN 1.045 nan 8.230 nan 0.000 0.438 64 R N 1.891 122.316 120.500 -0.125 0.000 2.638 64 R HA 0.273 4.613 4.340 0.000 0.000 0.268 64 R C -2.060 174.183 176.300 -0.095 0.000 1.006 64 R CA -0.011 56.029 56.100 -0.100 0.000 1.088 64 R CB 0.191 30.447 30.300 -0.072 0.000 0.950 64 R HN 0.673 nan 8.270 nan 0.000 0.419 65 P HA -0.075 nan 4.420 nan 0.000 0.264 65 P C -0.216 177.047 177.300 -0.062 0.000 1.193 65 P CA 0.485 63.548 63.100 -0.061 0.000 0.763 65 P CB 0.555 32.226 31.700 -0.048 0.000 0.810 66 L N 1.507 122.696 121.223 -0.056 0.000 2.575 66 L HA 0.134 4.474 4.340 0.000 0.000 0.228 66 L C 0.656 177.491 176.870 -0.058 0.000 1.075 66 L CA 0.453 55.239 54.840 -0.090 0.000 0.867 66 L CB 0.123 42.096 42.059 -0.143 0.000 1.097 66 L HN 0.556 nan 8.230 nan 0.000 0.485 67 S N -1.387 114.296 115.700 -0.028 0.000 2.715 67 S HA 0.055 4.525 4.470 0.000 0.000 0.290 67 S C -0.639 173.949 174.600 -0.019 0.000 1.008 67 S CA -1.079 57.109 58.200 -0.019 0.000 0.850 67 S CB 0.760 63.955 63.200 -0.007 0.000 1.059 67 S HN 0.139 nan 8.310 nan 0.000 0.455 68 K N 2.231 122.615 120.400 -0.026 0.000 2.149 68 K HA -0.071 4.249 4.320 0.000 0.000 0.244 68 K C 1.084 177.641 176.600 -0.072 0.000 1.369 68 K CA 1.783 58.047 56.287 -0.038 0.000 1.368 68 K CB -1.621 30.858 32.500 -0.034 0.000 0.757 68 K HN 1.641 nan 8.250 nan 0.000 0.494 69 T N -1.306 113.208 114.554 -0.066 0.000 6.794 69 T HA -0.169 4.181 4.350 0.000 0.000 0.286 69 T C -0.209 174.491 174.700 0.000 0.000 2.153 69 T CA 0.026 62.048 62.100 -0.130 0.000 3.675 69 T CB -1.097 67.514 68.868 -0.429 0.000 0.939 69 T HN 0.549 nan 8.240 nan 0.000 0.419 70 K N 1.879 122.308 120.400 0.049 0.000 2.339 70 K HA 0.654 4.974 4.320 0.000 0.000 0.286 70 K C -0.077 176.604 176.600 0.134 0.000 1.050 70 K CA 0.435 56.818 56.287 0.158 0.000 0.956 70 K CB 0.987 33.566 32.500 0.132 0.000 0.990 70 K HN 0.347 nan 8.250 nan 0.000 0.475 71 S N 1.997 117.838 115.700 0.236 0.000 3.041 71 S HA 0.136 4.606 4.470 0.000 0.000 0.244 71 S C -1.385 173.151 174.600 -0.106 0.000 0.837 71 S CA -0.683 57.540 58.200 0.039 0.000 1.206 71 S CB 0.171 63.340 63.200 -0.052 0.000 1.218 71 S HN 0.533 nan 8.310 nan 0.000 0.591 72 W N 0.408 121.742 121.300 0.056 0.000 2.975 72 W HA 0.720 5.380 4.660 0.000 0.000 0.342 72 W C -0.109 176.464 176.519 0.089 0.000 1.168 72 W CA -0.604 56.777 57.345 0.060 0.000 1.141 72 W CB 1.000 30.494 29.460 0.057 0.000 1.445 72 W HN -0.100 nan 8.180 nan 0.000 0.560 73 T N 2.069 116.812 114.554 0.315 0.000 2.879 73 T HA 0.414 4.764 4.350 0.000 0.000 0.290 73 T C -1.265 173.539 174.700 0.174 0.000 0.993 73 T CA -0.652 61.590 62.100 0.237 0.000 0.975 73 T CB 0.455 69.442 68.868 0.198 0.000 0.981 73 T HN 0.348 nan 8.240 nan 0.000 0.439 74 L N 6.490 127.782 121.223 0.116 0.000 2.628 74 L HA 0.174 4.514 4.340 0.000 0.000 0.274 74 L C 1.255 178.159 176.870 0.056 0.000 1.209 74 L CA 0.818 55.697 54.840 0.063 0.000 0.930 74 L CB 0.751 42.818 42.059 0.014 0.000 1.183 74 L HN 0.623 nan 8.230 nan 0.000 0.492 75 V N 2.487 122.436 119.914 0.058 0.000 3.604 75 V HA 0.452 4.572 4.120 0.000 0.000 0.277 75 V C 0.137 176.249 176.094 0.031 0.000 1.399 75 V CA 0.382 62.711 62.300 0.048 0.000 1.034 75 V CB -0.349 31.510 31.823 0.059 0.000 0.824 75 V HN 0.927 nan 8.190 nan 0.000 0.439 76 R N -0.707 119.808 120.500 0.025 0.000 3.971 76 R HA 0.484 4.824 4.340 0.000 0.000 0.243 76 R C -2.060 174.246 176.300 0.010 0.000 1.054 76 R CA -0.580 55.529 56.100 0.015 0.000 1.243 76 R CB 0.618 30.928 30.300 0.017 0.000 1.244 76 R HN -0.040 nan 8.270 nan 0.000 0.547 77 V N 3.511 123.426 119.914 0.003 0.000 2.649 77 V HA 0.388 4.508 4.120 0.000 0.000 0.292 77 V C 0.761 176.854 176.094 -0.001 0.000 1.055 77 V CA -0.375 61.924 62.300 -0.002 0.000 1.023 77 V CB 1.319 33.138 31.823 -0.006 0.000 0.992 77 V HN 0.592 nan 8.190 nan 0.000 0.480 78 V N 2.211 122.123 119.914 -0.003 0.000 3.420 78 V HA 0.349 4.469 4.120 0.000 0.000 0.295 78 V C -0.146 175.945 176.094 -0.006 0.000 1.201 78 V CA -1.242 61.056 62.300 -0.003 0.000 0.995 78 V CB 0.877 32.698 31.823 -0.002 0.000 1.244 78 V HN 0.926 nan 8.190 nan 0.000 0.466 79 E N 1.281 121.477 120.200 -0.006 0.000 3.622 79 E HA -0.196 4.154 4.350 0.000 0.000 0.240 79 E C 0.860 177.455 176.600 -0.008 0.000 0.889 79 E CA 0.446 56.842 56.400 -0.006 0.000 0.938 79 E CB -0.616 29.080 29.700 -0.006 0.000 0.871 79 E HN 0.622 nan 8.360 nan 0.000 0.576 80 K N 3.562 123.957 120.400 -0.008 0.000 1.965 80 K HA 0.053 4.373 4.320 0.000 0.000 0.214 80 K C 0.877 177.471 176.600 -0.010 0.000 1.046 80 K CA 0.540 56.821 56.287 -0.010 0.000 0.944 80 K CB -0.408 32.087 32.500 -0.009 0.000 0.726 80 K HN 0.604 nan 8.250 nan 0.000 0.441 81 A N -0.040 122.775 122.820 -0.008 0.000 2.697 81 A HA 0.054 4.374 4.320 0.000 0.000 0.677 81 A C -0.238 177.341 177.584 -0.009 0.000 0.304 81 A CA 0.068 52.100 52.037 -0.008 0.000 0.117 81 A CB -1.219 17.776 19.000 -0.009 0.000 3.916 81 A HN 0.727 nan 8.150 nan 0.000 0.544 82 V N 0.000 119.909 119.914 -0.008 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 82 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556