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 2wwl_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 0.000 176.581 176.600 -0.032 0.000 0.988 3 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 3 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 4 I N 2.155 122.701 120.570 -0.041 0.000 3.936 4 I HA 0.192 4.362 4.170 -0.000 0.000 0.330 4 I C 0.074 176.118 176.117 -0.123 0.000 1.509 4 I CA -0.213 61.041 61.300 -0.077 0.000 1.126 4 I CB -0.277 37.685 38.000 -0.063 0.000 1.115 4 I HN 0.773 nan 8.210 nan 0.000 0.424 5 R N 2.626 123.079 120.500 -0.078 0.000 3.056 5 R HA -0.112 4.228 4.340 -0.000 0.000 0.264 5 R C -0.376 175.945 176.300 0.034 0.000 1.005 5 R CA 0.699 56.764 56.100 -0.059 0.000 0.665 5 R CB -2.322 27.886 30.300 -0.153 0.000 1.296 5 R HN 0.581 nan 8.270 nan 0.000 0.404 6 T N -0.633 113.965 114.554 0.074 0.000 2.767 6 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 6 T C 0.025 174.819 174.700 0.157 0.000 0.963 6 T CA -0.992 61.179 62.100 0.118 0.000 1.019 6 T CB 1.750 70.656 68.868 0.063 0.000 0.923 6 T HN 0.183 nan 8.240 nan 0.000 0.468 7 L N 3.097 124.449 121.223 0.214 0.000 2.349 7 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 7 L C -0.087 176.819 176.870 0.060 0.000 0.996 7 L CA -0.413 54.501 54.840 0.124 0.000 0.825 7 L CB 1.857 43.959 42.059 0.072 0.000 1.243 7 L HN 0.864 nan 8.230 nan 0.000 0.412 8 Q N 3.372 123.184 119.800 0.019 0.000 2.402 8 Q HA 0.373 4.713 4.340 -0.000 0.000 0.238 8 Q C 0.257 176.235 176.000 -0.037 0.000 1.126 8 Q CA -0.138 55.663 55.803 -0.002 0.000 0.904 8 Q CB 1.180 29.918 28.738 0.000 0.000 1.357 8 Q HN 0.793 nan 8.270 nan 0.000 0.491 9 G N 1.859 110.630 108.800 -0.049 0.000 2.735 9 G HA2 0.632 4.592 3.960 -0.000 0.000 0.301 9 G HA3 0.632 4.592 3.960 -0.000 0.000 0.301 9 G C -1.114 173.747 174.900 -0.065 0.000 1.279 9 G CA -0.650 44.400 45.100 -0.083 0.000 1.019 9 G HN 0.472 nan 8.290 nan 0.000 0.497 10 R N 0.413 120.867 120.500 -0.076 0.000 2.502 10 R HA 0.442 4.782 4.340 -0.000 0.000 0.298 10 R C -0.439 175.822 176.300 -0.065 0.000 1.018 10 R CA -0.480 55.585 56.100 -0.059 0.000 0.899 10 R CB 1.663 31.932 30.300 -0.051 0.000 1.181 10 R HN 0.390 nan 8.270 nan 0.000 0.444 11 V N 3.757 123.639 119.914 -0.053 0.000 3.098 11 V HA -0.098 4.022 4.120 -0.000 0.000 0.298 11 V C 0.847 176.913 176.094 -0.047 0.000 1.200 11 V CA 0.680 62.950 62.300 -0.049 0.000 1.321 11 V CB 1.329 33.131 31.823 -0.035 0.000 0.947 11 V HN 0.706 nan 8.190 nan 0.000 0.513 12 V N 1.771 121.659 119.914 -0.044 0.000 3.908 12 V HA 0.311 4.431 4.120 -0.000 0.000 0.348 12 V C -0.021 176.056 176.094 -0.028 0.000 1.625 12 V CA 0.720 62.997 62.300 -0.038 0.000 1.399 12 V CB 0.592 32.385 31.823 -0.050 0.000 1.032 12 V HN 0.957 nan 8.190 nan 0.000 0.467 13 S N 1.231 116.917 115.700 -0.023 0.000 2.325 13 S HA 0.360 4.830 4.470 -0.000 0.000 0.228 13 S C -1.499 173.098 174.600 -0.005 0.000 0.942 13 S CA -0.533 57.661 58.200 -0.010 0.000 1.070 13 S CB 1.170 64.371 63.200 0.002 0.000 1.232 13 S HN 0.417 nan 8.310 nan 0.000 0.405 14 D N 2.180 122.576 120.400 -0.006 0.000 2.458 14 D HA 0.382 5.022 4.640 -0.000 0.000 0.258 14 D C 0.436 176.735 176.300 -0.002 0.000 1.134 14 D CA -0.521 53.476 54.000 -0.005 0.000 0.915 14 D CB 0.716 41.511 40.800 -0.009 0.000 1.028 14 D HN 0.025 nan 8.370 nan 0.000 0.508 15 K N 1.086 121.488 120.400 0.003 0.000 2.483 15 K HA 0.319 4.639 4.320 -0.000 0.000 0.206 15 K C -0.410 176.193 176.600 0.005 0.000 1.086 15 K CA -0.107 56.182 56.287 0.004 0.000 1.052 15 K CB 0.643 33.147 32.500 0.006 0.000 0.904 15 K HN 0.300 nan 8.250 nan 0.000 0.557 16 M N -0.337 119.266 119.600 0.006 0.000 2.691 16 M HA 0.359 4.839 4.480 -0.000 0.000 0.293 16 M C -0.768 175.533 176.300 0.001 0.000 1.259 16 M CA -0.690 54.614 55.300 0.007 0.000 0.827 16 M CB 1.968 34.576 32.600 0.013 0.000 1.753 16 M HN -0.112 nan 8.290 nan 0.000 0.465 17 E N 0.700 120.901 120.200 0.002 0.000 2.171 17 E HA 0.461 4.810 4.350 -0.000 0.000 0.271 17 E C -0.646 175.948 176.600 -0.010 0.000 0.916 17 E CA -0.217 56.179 56.400 -0.006 0.000 0.774 17 E CB 0.635 30.335 29.700 -0.001 0.000 1.128 17 E HN 0.593 nan 8.360 nan 0.000 0.403 18 K N 0.850 121.223 120.400 -0.045 0.000 3.500 18 K HA -0.129 4.191 4.320 -0.000 0.000 0.313 18 K C -0.805 175.734 176.600 -0.102 0.000 1.338 18 K CA 0.927 57.149 56.287 -0.109 0.000 0.963 18 K CB -1.754 30.718 32.500 -0.047 0.000 1.267 18 K HN 0.387 nan 8.250 nan 0.000 0.448 19 S N 0.371 116.055 115.700 -0.027 0.000 2.575 19 S HA 0.726 5.196 4.470 -0.000 0.000 0.278 19 S C -0.648 173.959 174.600 0.012 0.000 1.139 19 S CA -0.822 57.387 58.200 0.015 0.000 0.954 19 S CB 2.028 65.258 63.200 0.051 0.000 1.054 19 S HN 0.265 nan 8.310 nan 0.000 0.483 20 I N 2.264 122.845 120.570 0.019 0.000 2.610 20 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 20 I C -0.981 175.143 176.117 0.011 0.000 1.163 20 I CA -0.946 60.357 61.300 0.006 0.000 1.044 20 I CB 2.126 40.116 38.000 -0.018 0.000 1.251 20 I HN 0.318 nan 8.210 nan 0.000 0.424 21 V N 6.746 126.662 119.914 0.003 0.000 2.432 21 V HA 0.348 4.468 4.120 -0.000 0.000 0.271 21 V C 0.148 176.184 176.094 -0.096 0.000 1.046 21 V CA -0.472 61.794 62.300 -0.057 0.000 0.945 21 V CB 1.194 32.991 31.823 -0.044 0.000 0.992 21 V HN 0.392 nan 8.190 nan 0.000 0.471 22 V N 3.605 123.429 119.914 -0.151 0.000 2.715 22 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 22 V C 0.280 176.261 176.094 -0.189 0.000 1.054 22 V CA -0.577 61.636 62.300 -0.145 0.000 0.928 22 V CB 1.989 33.723 31.823 -0.148 0.000 1.007 22 V HN 1.003 nan 8.190 nan 0.000 0.437 23 A N 5.365 128.089 122.820 -0.159 0.000 2.330 23 A HA 0.943 5.263 4.320 -0.000 0.000 0.313 23 A C -0.694 176.789 177.584 -0.168 0.000 1.124 23 A CA -0.525 51.413 52.037 -0.165 0.000 0.774 23 A CB 0.863 19.789 19.000 -0.123 0.000 1.198 23 A HN 0.924 nan 8.150 nan 0.000 0.465 24 I N -0.579 119.873 120.570 -0.197 0.000 3.074 24 I HA 0.950 5.120 4.170 -0.000 0.000 0.310 24 I C -0.835 175.166 176.117 -0.193 0.000 1.153 24 I CA -1.146 60.035 61.300 -0.198 0.000 0.993 24 I CB 2.497 40.351 38.000 -0.244 0.000 1.237 24 I HN 0.681 nan 8.210 nan 0.000 0.443 25 E N 1.690 121.762 120.200 -0.214 0.000 2.383 25 E HA 0.676 5.026 4.350 -0.000 0.000 0.275 25 E C -1.446 174.968 176.600 -0.311 0.000 0.918 25 E CA -0.972 55.280 56.400 -0.247 0.000 0.764 25 E CB 1.745 31.281 29.700 -0.274 0.000 1.252 25 E HN 0.758 nan 8.360 nan 0.000 0.449 26 R N 0.946 121.280 120.500 -0.276 0.000 2.803 26 R HA 0.561 4.901 4.340 -0.000 0.000 0.276 26 R C -0.827 175.281 176.300 -0.320 0.000 0.978 26 R CA -0.988 54.936 56.100 -0.292 0.000 0.939 26 R CB 0.991 31.230 30.300 -0.101 0.000 1.179 26 R HN 0.420 nan 8.270 nan 0.000 0.472 27 F N 1.519 121.411 119.950 -0.096 0.000 2.490 27 F HA 0.133 4.660 4.527 -0.000 0.000 0.357 27 F C 0.220 176.082 175.800 0.103 0.000 1.166 27 F CA -0.481 57.464 58.000 -0.092 0.000 1.116 27 F CB 0.704 39.447 39.000 -0.429 0.000 1.171 27 F HN 0.087 nan 8.300 nan 0.000 0.576 28 V N 4.514 124.599 119.914 0.285 0.000 2.481 28 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 28 V C 0.172 176.316 176.094 0.084 0.000 1.042 28 V CA -0.971 61.444 62.300 0.192 0.000 0.928 28 V CB 1.596 33.452 31.823 0.055 0.000 0.986 28 V HN 0.570 nan 8.190 nan 0.000 0.462 29 K N 2.688 123.052 120.400 -0.061 0.000 2.118 29 K HA 0.490 4.810 4.320 -0.000 0.000 0.254 29 K C -0.855 175.378 176.600 -0.613 0.000 0.961 29 K CA -0.759 55.277 56.287 -0.418 0.000 0.876 29 K CB 0.830 32.981 32.500 -0.583 0.000 1.077 29 K HN 0.738 nan 8.250 nan 0.000 0.440 30 H N 2.400 121.441 119.070 -0.049 0.000 2.472 30 H HA 0.194 4.750 4.556 0.000 0.000 0.338 30 H C -1.926 173.323 175.328 -0.132 0.000 1.133 30 H CA -2.254 53.764 56.048 -0.052 0.000 1.216 30 H CB 1.739 31.516 29.762 0.025 0.000 1.497 30 H HN 0.462 nan 8.280 nan 0.000 0.500 31 P HA 0.098 nan 4.420 nan 0.000 0.261 31 P C 0.926 178.148 177.300 -0.130 0.000 1.268 31 P CA 0.407 63.448 63.100 -0.098 0.000 0.833 31 P CB 0.449 32.101 31.700 -0.079 0.000 1.231 32 I N -7.648 112.791 120.570 -0.219 0.000 4.327 32 I HA 0.288 4.458 4.170 -0.000 0.000 0.331 32 I C 0.973 176.694 176.117 -0.660 0.000 1.348 32 I CA -0.138 60.922 61.300 -0.400 0.000 1.152 32 I CB -0.037 37.662 38.000 -0.501 0.000 1.151 32 I HN -0.324 nan 8.210 nan 0.000 0.410 33 Y N 1.990 122.338 120.300 0.079 0.000 2.453 33 Y HA 0.518 5.068 4.550 -0.000 0.000 0.247 33 Y C 1.910 177.839 175.900 0.048 0.000 1.124 33 Y CA -0.372 57.765 58.100 0.061 0.000 1.243 33 Y CB 0.420 38.913 38.460 0.055 0.000 1.213 33 Y HN 0.237 nan 8.280 nan 0.000 0.523 34 G N 1.164 109.991 108.800 0.045 0.000 2.225 34 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 34 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 34 G C 0.159 175.017 174.900 -0.070 0.000 1.024 34 G CA 0.842 45.922 45.100 -0.034 0.000 0.784 34 G HN 0.334 nan 8.290 nan 0.000 0.507 35 K N -1.117 119.246 120.400 -0.062 0.000 2.546 35 K HA 0.567 4.887 4.320 -0.000 0.000 0.264 35 K C -0.258 176.259 176.600 -0.138 0.000 0.937 35 K CA -1.159 55.064 56.287 -0.106 0.000 0.833 35 K CB 1.060 33.587 32.500 0.046 0.000 1.378 35 K HN -0.068 nan 8.250 nan 0.000 0.432 36 F N 2.970 122.921 119.950 0.003 0.000 2.545 36 F HA 0.167 4.694 4.527 -0.000 0.000 0.348 36 F C 0.770 176.615 175.800 0.076 0.000 1.163 36 F CA 0.170 58.177 58.000 0.011 0.000 1.331 36 F CB 0.225 39.226 39.000 0.002 0.000 1.138 36 F HN 0.370 nan 8.300 nan 0.000 0.602 37 I N -1.827 118.959 120.570 0.360 0.000 3.263 37 I HA 0.454 4.624 4.170 -0.000 0.000 0.314 37 I C -1.545 174.750 176.117 0.298 0.000 1.269 37 I CA -1.892 59.586 61.300 0.295 0.000 0.942 37 I CB 1.767 39.921 38.000 0.255 0.000 1.305 37 I HN 0.297 nan 8.210 nan 0.000 0.474 38 K N 1.611 122.135 120.400 0.206 0.000 2.262 38 K HA 0.574 4.894 4.320 -0.000 0.000 0.282 38 K C -0.692 175.928 176.600 0.032 0.000 1.066 38 K CA -0.648 55.681 56.287 0.070 0.000 0.901 38 K CB 1.067 33.590 32.500 0.040 0.000 1.089 38 K HN 0.458 nan 8.250 nan 0.000 0.476 39 R N 2.360 122.848 120.500 -0.020 0.000 2.358 39 R HA 0.192 4.532 4.340 -0.000 0.000 0.309 39 R C -1.191 175.073 176.300 -0.060 0.000 1.026 39 R CA -0.263 55.832 56.100 -0.007 0.000 0.909 39 R CB 0.575 30.892 30.300 0.029 0.000 1.153 39 R HN 0.436 nan 8.270 nan 0.000 0.515 40 T N 2.673 117.191 114.554 -0.060 0.000 2.837 40 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 40 T C -0.509 174.141 174.700 -0.083 0.000 0.984 40 T CA -0.379 61.667 62.100 -0.089 0.000 1.049 40 T CB 1.494 70.313 68.868 -0.082 0.000 0.947 40 T HN 0.486 nan 8.240 nan 0.000 0.472 41 T N 3.421 117.906 114.554 -0.115 0.000 2.937 41 T HA 0.336 4.686 4.350 -0.000 0.000 0.297 41 T C -0.329 174.267 174.700 -0.173 0.000 0.991 41 T CA -0.943 61.083 62.100 -0.123 0.000 0.990 41 T CB 1.204 70.003 68.868 -0.114 0.000 0.991 41 T HN 0.405 nan 8.240 nan 0.000 0.440 42 K N 2.456 122.751 120.400 -0.174 0.000 2.270 42 K HA 0.669 4.989 4.320 -0.000 0.000 0.276 42 K C -0.590 175.807 176.600 -0.338 0.000 1.023 42 K CA -0.620 55.524 56.287 -0.239 0.000 0.955 42 K CB 1.208 33.581 32.500 -0.211 0.000 0.975 42 K HN 0.396 nan 8.250 nan 0.000 0.471 43 L N 1.100 122.064 121.223 -0.432 0.000 2.341 43 L HA 0.380 4.720 4.340 -0.000 0.000 0.254 43 L C -1.227 175.310 176.870 -0.555 0.000 1.040 43 L CA -0.724 53.816 54.840 -0.501 0.000 0.837 43 L CB 2.018 43.770 42.059 -0.510 0.000 1.425 43 L HN 0.623 nan 8.230 nan 0.000 0.414 44 H N 2.426 121.447 119.070 -0.083 0.000 2.673 44 H HA 0.439 4.994 4.556 -0.000 0.000 0.293 44 H C -0.963 174.388 175.328 0.039 0.000 1.065 44 H CA -0.368 55.671 56.048 -0.015 0.000 1.236 44 H CB 1.240 31.011 29.762 0.014 0.000 1.389 44 H HN 0.240 nan 8.280 nan 0.000 0.481 45 V N 2.775 122.761 119.914 0.121 0.000 2.612 45 V HA 0.081 4.201 4.120 -0.000 0.000 0.301 45 V C 0.212 176.395 176.094 0.148 0.000 1.046 45 V CA -0.776 61.614 62.300 0.149 0.000 0.946 45 V CB 1.753 33.626 31.823 0.084 0.000 1.003 45 V HN 0.714 nan 8.190 nan 0.000 0.459 46 H N 1.843 120.982 119.070 0.115 0.000 2.488 46 H HA 0.570 5.125 4.556 -0.000 0.000 0.322 46 H C -1.133 174.235 175.328 0.067 0.000 1.078 46 H CA -0.320 55.777 56.048 0.082 0.000 1.260 46 H CB 1.016 30.820 29.762 0.070 0.000 1.425 46 H HN 0.761 nan 8.280 nan 0.000 0.471 47 D N 2.687 122.644 120.400 -0.739 0.000 2.433 47 D HA 0.097 4.737 4.640 -0.000 0.000 0.236 47 D C 0.683 176.678 176.300 -0.507 0.000 1.026 47 D CA -0.634 53.092 54.000 -0.457 0.000 0.884 47 D CB 1.810 42.489 40.800 -0.202 0.000 1.384 47 D HN 0.669 nan 8.370 nan 0.000 0.477 48 E N 0.961 121.038 120.200 -0.204 0.000 2.072 48 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 48 E C -0.250 176.316 176.600 -0.057 0.000 0.985 48 E CA 1.744 58.096 56.400 -0.080 0.000 0.801 48 E CB 0.224 29.907 29.700 -0.029 0.000 0.750 48 E HN 0.514 nan 8.360 nan 0.000 0.452 49 N N -2.233 116.427 118.700 -0.066 0.000 3.717 49 N HA 0.247 4.987 4.740 -0.000 0.000 0.329 49 N C -1.441 174.038 175.510 -0.051 0.000 1.191 49 N CA -0.528 52.494 53.050 -0.046 0.000 0.622 49 N CB 0.300 38.776 38.487 -0.019 0.000 3.606 49 N HN -0.106 nan 8.380 nan 0.000 0.456 50 N N -0.155 118.526 118.700 -0.031 0.000 2.404 50 N HA 0.550 5.290 4.740 -0.000 0.000 0.297 50 N C -1.031 174.467 175.510 -0.020 0.000 1.163 50 N CA -0.381 52.653 53.050 -0.028 0.000 0.864 50 N CB 2.071 40.547 38.487 -0.019 0.000 1.247 50 N HN 0.457 nan 8.380 nan 0.000 0.510 51 E N -0.739 119.450 120.200 -0.018 0.000 2.767 51 E HA 0.198 4.548 4.350 -0.000 0.000 0.192 51 E C -1.318 175.275 176.600 -0.011 0.000 0.938 51 E CA -0.128 56.264 56.400 -0.013 0.000 1.312 51 E CB 0.225 29.918 29.700 -0.012 0.000 1.072 51 E HN 0.679 nan 8.360 nan 0.000 0.511 52 C N -2.272 117.020 119.300 -0.013 0.000 3.291 52 C HA 0.959 5.419 4.460 -0.000 0.000 0.316 52 C C 0.984 175.967 174.990 -0.012 0.000 1.391 52 C CA -0.715 58.296 59.018 -0.012 0.000 1.394 52 C CB 0.813 28.545 27.740 -0.014 0.000 1.744 52 C HN 0.250 nan 8.230 nan 0.000 0.461 53 G N -0.250 108.543 108.800 -0.011 0.000 2.702 53 G HA2 0.689 4.649 3.960 -0.000 0.000 0.254 53 G HA3 0.689 4.649 3.960 -0.000 0.000 0.254 53 G C -0.744 174.148 174.900 -0.014 0.000 1.380 53 G CA -0.926 44.168 45.100 -0.011 0.000 1.042 53 G HN 0.902 nan 8.290 nan 0.000 0.557 54 I N 0.192 120.754 120.570 -0.013 0.000 2.499 54 I HA 0.432 4.602 4.170 -0.000 0.000 0.296 54 I C 1.285 177.392 176.117 -0.017 0.000 0.992 54 I CA 0.918 62.208 61.300 -0.016 0.000 1.297 54 I CB 1.530 39.522 38.000 -0.015 0.000 1.410 54 I HN 0.881 nan 8.210 nan 0.000 0.507 55 G N 3.648 112.435 108.800 -0.021 0.000 2.157 55 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 55 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 55 G C -0.233 174.655 174.900 -0.020 0.000 0.979 55 G CA -0.474 44.614 45.100 -0.021 0.000 0.650 55 G HN 0.649 nan 8.290 nan 0.000 0.529 56 D N 1.197 121.585 120.400 -0.020 0.000 2.359 56 D HA 0.416 5.056 4.640 -0.000 0.000 0.250 56 D C 1.232 177.520 176.300 -0.021 0.000 1.264 56 D CA 0.382 54.371 54.000 -0.018 0.000 0.911 56 D CB 1.066 41.857 40.800 -0.016 0.000 1.056 56 D HN 0.871 nan 8.370 nan 0.000 0.499 57 V N 1.779 121.682 119.914 -0.018 0.000 2.720 57 V HA 0.303 4.423 4.120 -0.000 0.000 0.307 57 V C 0.367 176.453 176.094 -0.012 0.000 1.071 57 V CA -0.230 62.060 62.300 -0.018 0.000 1.199 57 V CB 0.158 31.972 31.823 -0.015 0.000 0.900 57 V HN 0.279 nan 8.190 nan 0.000 0.494 58 V N 1.091 120.998 119.914 -0.012 0.000 3.202 58 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 58 V C -0.640 175.458 176.094 0.007 0.000 1.283 58 V CA -0.793 61.506 62.300 -0.002 0.000 1.065 58 V CB 1.793 33.614 31.823 -0.004 0.000 1.079 58 V HN 1.127 nan 8.190 nan 0.000 0.448 59 E N 0.705 120.918 120.200 0.023 0.000 2.187 59 E HA 0.770 5.120 4.350 -0.000 0.000 0.268 59 E C -1.151 175.490 176.600 0.069 0.000 0.896 59 E CA -0.817 55.610 56.400 0.044 0.000 0.766 59 E CB 1.958 31.682 29.700 0.040 0.000 1.142 59 E HN 0.835 nan 8.360 nan 0.000 0.408 60 I N 0.620 121.262 120.570 0.119 0.000 3.145 60 I HA 0.682 4.852 4.170 -0.000 0.000 0.313 60 I C -0.802 175.480 176.117 0.276 0.000 1.122 60 I CA -1.288 60.132 61.300 0.201 0.000 0.987 60 I CB 2.102 40.246 38.000 0.240 0.000 1.236 60 I HN 0.509 nan 8.210 nan 0.000 0.453 61 R N 1.040 121.708 120.500 0.280 0.000 2.740 61 R HA 0.562 4.902 4.340 -0.000 0.000 0.273 61 R C -1.111 175.015 176.300 -0.291 0.000 0.998 61 R CA -0.794 55.331 56.100 0.043 0.000 0.900 61 R CB 1.983 32.271 30.300 -0.019 0.000 1.223 61 R HN 0.781 nan 8.270 nan 0.000 0.466 62 E N 0.372 120.068 120.200 -0.841 0.000 2.421 62 E HA 0.372 4.722 4.350 -0.000 0.000 0.253 62 E C -0.442 175.899 176.600 -0.433 0.000 1.277 62 E CA 0.419 56.228 56.400 -0.984 0.000 0.968 62 E CB 0.774 29.846 29.700 -1.047 0.000 1.040 62 E HN 0.808 nan 8.360 nan 0.000 0.512 63 C N -1.620 117.478 119.300 -0.337 0.000 3.010 63 C HA 0.281 4.741 4.460 -0.000 0.000 0.312 63 C C -0.945 173.972 174.990 -0.123 0.000 1.329 63 C CA -1.335 57.585 59.018 -0.164 0.000 1.214 63 C CB -0.400 27.291 27.740 -0.083 0.000 1.367 63 C HN 1.008 nan 8.230 nan 0.000 0.434 64 R N 1.480 121.939 120.500 -0.069 0.000 2.694 64 R HA 0.613 4.953 4.340 -0.000 0.000 0.268 64 R C -2.314 173.968 176.300 -0.029 0.000 1.061 64 R CA -0.328 55.743 56.100 -0.049 0.000 1.133 64 R CB -0.094 30.182 30.300 -0.040 0.000 1.020 64 R HN 0.685 nan 8.270 nan 0.000 0.475 65 P HA 0.018 nan 4.420 nan 0.000 0.272 65 P C 0.052 177.335 177.300 -0.029 0.000 1.230 65 P CA -0.195 62.904 63.100 -0.002 0.000 0.788 65 P CB 0.689 32.394 31.700 0.008 0.000 0.949 66 L N -2.321 118.875 121.223 -0.045 0.000 4.639 66 L HA 0.430 4.770 4.340 -0.000 0.000 0.462 66 L C -0.166 176.645 176.870 -0.097 0.000 1.019 66 L CA -0.182 54.603 54.840 -0.091 0.000 1.733 66 L CB -0.182 41.783 42.059 -0.157 0.000 1.673 66 L HN 0.180 nan 8.230 nan 0.000 0.613 67 S N 0.045 115.716 115.700 -0.050 0.000 2.636 67 S HA 0.457 4.927 4.470 -0.000 0.000 0.268 67 S C -1.381 173.222 174.600 0.006 0.000 1.159 67 S CA -0.825 57.361 58.200 -0.023 0.000 0.815 67 S CB 2.041 65.233 63.200 -0.014 0.000 1.130 67 S HN 0.249 nan 8.310 nan 0.000 0.471 68 K N 2.357 122.759 120.400 0.003 0.000 2.485 68 K HA 0.177 4.497 4.320 -0.000 0.000 0.277 68 K C 0.640 177.250 176.600 0.016 0.000 0.990 68 K CA 1.384 57.673 56.287 0.002 0.000 0.994 68 K CB -0.328 32.164 32.500 -0.014 0.000 0.906 68 K HN 0.912 nan 8.250 nan 0.000 0.488 69 T N 0.699 115.273 114.554 0.034 0.000 3.669 69 T HA -0.202 4.148 4.350 -0.000 0.000 0.371 69 T C -0.342 174.444 174.700 0.143 0.000 0.763 69 T CA 1.002 63.152 62.100 0.082 0.000 1.877 69 T CB -1.284 67.618 68.868 0.057 0.000 1.799 69 T HN 0.507 nan 8.240 nan 0.000 0.720 70 K N -0.240 120.238 120.400 0.130 0.000 2.318 70 K HA 0.771 5.091 4.320 -0.000 0.000 0.249 70 K C 0.427 177.125 176.600 0.164 0.000 0.942 70 K CA -0.768 55.623 56.287 0.174 0.000 0.808 70 K CB 2.186 34.766 32.500 0.134 0.000 1.189 70 K HN 0.141 nan 8.250 nan 0.000 0.428 71 S N 0.828 116.667 115.700 0.233 0.000 3.676 71 S HA 0.155 4.625 4.470 -0.000 0.000 0.126 71 S C -1.737 172.917 174.600 0.090 0.000 0.826 71 S CA -0.473 57.804 58.200 0.129 0.000 1.177 71 S CB -0.200 63.056 63.200 0.093 0.000 1.034 71 S HN 0.498 nan 8.310 nan 0.000 0.679 72 W N 1.560 122.892 121.300 0.053 0.000 2.950 72 W HA 0.703 5.363 4.660 0.000 0.000 0.340 72 W C -0.029 176.529 176.519 0.065 0.000 1.139 72 W CA -0.202 57.169 57.345 0.044 0.000 1.188 72 W CB 1.466 30.943 29.460 0.028 0.000 1.426 72 W HN 0.159 nan 8.180 nan 0.000 0.531 73 T N -0.430 114.282 114.554 0.264 0.000 2.901 73 T HA 0.646 4.996 4.350 -0.000 0.000 0.293 73 T C -1.366 173.427 174.700 0.156 0.000 1.084 73 T CA -0.973 61.236 62.100 0.182 0.000 1.008 73 T CB 1.705 70.651 68.868 0.129 0.000 1.170 73 T HN 0.323 nan 8.240 nan 0.000 0.509 74 L N 2.100 123.379 121.223 0.092 0.000 2.331 74 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 74 L C 0.724 177.625 176.870 0.052 0.000 1.106 74 L CA 0.140 55.016 54.840 0.059 0.000 0.824 74 L CB 0.818 42.886 42.059 0.014 0.000 1.142 74 L HN 0.687 nan 8.230 nan 0.000 0.443 75 V N 3.522 123.466 119.914 0.049 0.000 3.085 75 V HA 0.338 4.458 4.120 -0.000 0.000 0.245 75 V C 0.028 176.137 176.094 0.024 0.000 1.114 75 V CA 0.624 62.945 62.300 0.035 0.000 1.108 75 V CB -0.578 31.267 31.823 0.036 0.000 0.798 75 V HN 0.958 nan 8.190 nan 0.000 0.471 76 R N -1.661 118.852 120.500 0.022 0.000 2.824 76 R HA 0.491 4.831 4.340 -0.000 0.000 0.267 76 R C -1.862 174.444 176.300 0.011 0.000 1.035 76 R CA -0.534 55.574 56.100 0.014 0.000 0.887 76 R CB 0.972 31.279 30.300 0.012 0.000 1.262 76 R HN -0.221 nan 8.270 nan 0.000 0.487 77 V N 2.997 122.914 119.914 0.005 0.000 2.333 77 V HA 0.204 4.324 4.120 -0.000 0.000 0.274 77 V C 1.030 177.125 176.094 0.002 0.000 1.028 77 V CA -0.516 61.785 62.300 0.001 0.000 0.851 77 V CB 1.364 33.185 31.823 -0.002 0.000 1.000 77 V HN 0.732 nan 8.190 nan 0.000 0.456 78 V N 3.671 123.586 119.914 0.002 0.000 2.270 78 V HA -0.000 4.120 4.120 -0.000 0.000 0.245 78 V C 0.779 176.873 176.094 -0.000 0.000 1.043 78 V CA 1.676 63.977 62.300 0.002 0.000 1.014 78 V CB -0.059 31.766 31.823 0.002 0.000 0.645 78 V HN 0.933 nan 8.190 nan 0.000 0.447 79 E N -2.355 117.843 120.200 -0.003 0.000 2.409 79 E HA 0.224 4.574 4.350 -0.000 0.000 0.280 79 E C 0.305 176.902 176.600 -0.006 0.000 1.079 79 E CA -0.247 56.151 56.400 -0.003 0.000 0.840 79 E CB 1.118 30.817 29.700 -0.003 0.000 1.309 79 E HN 0.138 nan 8.360 nan 0.000 0.447 80 K N 0.507 120.904 120.400 -0.006 0.000 2.137 80 K HA 0.525 4.845 4.320 -0.000 0.000 0.202 80 K C 0.247 176.843 176.600 -0.007 0.000 1.052 80 K CA 0.768 57.050 56.287 -0.007 0.000 0.961 80 K CB 0.484 32.980 32.500 -0.006 0.000 0.741 80 K HN 0.246 nan 8.250 nan 0.000 0.452 81 A N 1.337 124.154 122.820 -0.006 0.000 2.520 81 A HA 0.517 4.837 4.320 -0.000 0.000 0.298 81 A C -0.580 177.002 177.584 -0.004 0.000 1.051 81 A CA -0.709 51.325 52.037 -0.005 0.000 0.690 81 A CB 1.693 20.691 19.000 -0.005 0.000 1.281 81 A HN 0.153 nan 8.150 nan 0.000 0.402 82 V N 0.000 119.912 119.914 -0.004 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 82 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556