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 1r1q_1_A DATA FIRST_RESID 53 DATA SEQUENCE IDIEFPEWFH EGLSRHQAEN LLMGKDIGFF IIRASQSSPG DFSISVRHED DATA SEQUENCE DVQHFKVMRD TKGNYFLWTE KFPSLNKLVD YYRTTSISKQ KQVFLRD 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 53 I HA 0.000 nan 4.170 nan 0.000 0.288 53 I C 0.000 176.073 176.117 -0.073 0.000 1.063 53 I CA 0.000 61.265 61.300 -0.059 0.000 1.566 53 I CB 0.000 37.960 38.000 -0.066 0.000 1.214 54 D N 0.036 120.381 120.400 -0.092 0.000 2.277 54 D HA 0.147 4.898 4.640 0.185 0.000 0.209 54 D C 1.519 177.726 176.300 -0.155 0.000 0.970 54 D CA 2.050 55.983 54.000 -0.113 0.000 0.874 54 D CB 0.198 40.928 40.800 -0.118 0.000 0.982 54 D HN 0.731 nan 8.370 nan 0.000 0.504 55 I N -1.586 118.870 120.570 -0.191 0.000 4.810 55 I HA -0.439 3.842 4.170 0.185 0.000 0.042 55 I C 0.312 176.198 176.117 -0.384 0.000 0.632 55 I CA 1.783 62.929 61.300 -0.256 0.000 0.518 55 I CB -1.657 36.233 38.000 -0.182 0.000 0.518 55 I HN -0.033 nan 8.210 nan 0.000 0.154 56 E N 2.207 122.236 120.200 -0.285 0.000 2.558 56 E HA 0.146 4.608 4.350 0.185 0.000 0.255 56 E C -0.456 175.943 176.600 -0.334 0.000 0.968 56 E CA -0.061 56.174 56.400 -0.275 0.000 0.939 56 E CB 0.185 29.787 29.700 -0.163 0.000 0.921 56 E HN 0.182 nan 8.360 nan 0.000 0.477 57 F N 3.704 123.479 119.950 -0.291 0.000 2.490 57 F HA 0.135 4.775 4.527 0.188 0.000 0.336 57 F C -1.416 174.087 175.800 -0.495 0.000 1.178 57 F CA -2.045 55.656 58.000 -0.498 0.000 1.301 57 F CB -0.414 38.255 39.000 -0.551 0.000 1.175 57 F HN 0.360 nan 8.300 nan 0.000 0.593 58 P HA -0.014 nan 4.420 nan 0.000 0.269 58 P C 0.690 177.546 177.300 -0.741 0.000 1.217 58 P CA -0.017 62.609 63.100 -0.791 0.000 0.783 58 P CB 0.541 31.253 31.700 -1.646 0.000 0.898 59 E N 0.961 120.770 120.200 -0.651 0.000 2.160 59 E HA -0.151 4.310 4.350 0.185 0.000 0.195 59 E C 1.465 177.893 176.600 -0.287 0.000 0.991 59 E CA 1.387 57.585 56.400 -0.338 0.000 0.810 59 E CB -0.157 29.456 29.700 -0.145 0.000 0.742 59 E HN 0.686 nan 8.360 nan 0.000 0.466 60 W N -1.038 120.221 121.300 -0.069 0.000 3.256 60 W HA 0.197 4.975 4.660 0.196 0.000 0.269 60 W C 0.291 176.733 176.519 -0.129 0.000 1.310 60 W CA -0.789 56.468 57.345 -0.146 0.000 1.673 60 W CB -0.704 28.509 29.460 -0.411 0.000 1.115 60 W HN -0.184 nan 8.180 nan 0.000 0.686 61 F N 3.850 123.596 119.950 -0.341 0.000 2.390 61 F HA 0.301 4.940 4.527 0.186 0.000 0.361 61 F C -0.104 175.340 175.800 -0.593 0.000 1.124 61 F CA -0.367 57.468 58.000 -0.275 0.000 1.149 61 F CB 0.313 39.060 39.000 -0.421 0.000 1.160 61 F HN -0.078 nan 8.300 nan 0.000 0.501 62 H N 6.228 125.225 119.070 -0.122 0.000 2.716 62 H HA 0.083 4.749 4.556 0.183 0.000 0.260 62 H C 1.011 176.221 175.328 -0.197 0.000 1.280 62 H CA -0.146 55.867 56.048 -0.058 0.000 1.506 62 H CB 0.997 30.756 29.762 -0.004 0.000 1.514 62 H HN 0.807 nan 8.280 nan 0.000 0.502 63 E N 2.716 122.810 120.200 -0.178 0.000 2.086 63 E HA -0.144 4.317 4.350 0.185 0.000 0.200 63 E C 1.570 178.120 176.600 -0.082 0.000 1.012 63 E CA 1.564 57.853 56.400 -0.184 0.000 0.812 63 E CB 0.047 29.777 29.700 0.049 0.000 0.743 63 E HN 0.721 nan 8.360 nan 0.000 0.453 64 G N 0.411 109.217 108.800 0.010 0.000 3.314 64 G HA2 0.131 4.202 3.960 0.185 0.000 0.238 64 G HA3 0.131 4.202 3.960 0.185 0.000 0.238 64 G C -0.019 174.883 174.900 0.004 0.000 1.184 64 G CA -0.443 44.661 45.100 0.007 0.000 0.806 64 G HN 0.066 nan 8.290 nan 0.000 0.536 65 L N 2.748 123.976 121.223 0.008 0.000 2.361 65 L HA 0.342 4.793 4.340 0.185 0.000 0.278 65 L C 1.131 177.991 176.870 -0.016 0.000 1.113 65 L CA -0.546 54.294 54.840 -0.000 0.000 0.849 65 L CB 0.914 42.982 42.059 0.014 0.000 1.155 65 L HN 0.175 nan 8.230 nan 0.000 0.452 66 S N 4.456 120.150 115.700 -0.010 0.000 2.589 66 S HA 0.166 4.747 4.470 0.185 0.000 0.265 66 S C 1.359 175.954 174.600 -0.010 0.000 1.342 66 S CA -0.052 58.141 58.200 -0.012 0.000 1.005 66 S CB 0.567 63.778 63.200 0.018 0.000 0.909 66 S HN 0.731 nan 8.310 nan 0.000 0.555 67 R N 0.164 120.639 120.500 -0.043 0.000 2.091 67 R HA -0.210 4.241 4.340 0.185 0.000 0.238 67 R C 2.357 178.668 176.300 0.018 0.000 1.136 67 R CA 1.936 57.981 56.100 -0.092 0.000 0.959 67 R CB -0.773 29.375 30.300 -0.252 0.000 0.856 67 R HN 0.954 nan 8.270 nan 0.000 0.437 68 H N 0.058 119.103 119.070 -0.041 0.000 2.357 68 H HA -0.096 4.570 4.556 0.184 0.000 0.301 68 H C 1.718 177.051 175.328 0.008 0.000 1.082 68 H CA 1.886 57.928 56.048 -0.009 0.000 1.342 68 H CB 0.192 29.940 29.762 -0.023 0.000 1.389 68 H HN 0.401 nan 8.280 nan 0.000 0.511 69 Q N -0.023 119.696 119.800 -0.134 0.000 2.123 69 Q HA -0.035 4.416 4.340 0.185 0.000 0.199 69 Q C 2.537 178.461 176.000 -0.128 0.000 0.966 69 Q CA 1.027 56.722 55.803 -0.179 0.000 0.845 69 Q CB 0.058 28.759 28.738 -0.061 0.000 0.907 69 Q HN 0.512 nan 8.270 nan 0.000 0.439 70 A N 1.203 123.998 122.820 -0.041 0.000 1.902 70 A HA -0.240 4.191 4.320 0.185 0.000 0.217 70 A C 1.793 179.392 177.584 0.025 0.000 1.181 70 A CA 1.477 53.526 52.037 0.020 0.000 0.623 70 A CB -0.410 18.655 19.000 0.109 0.000 0.818 70 A HN 0.333 nan 8.150 nan 0.000 0.443 71 E N -0.091 120.131 120.200 0.037 0.000 2.049 71 E HA -0.230 4.231 4.350 0.185 0.000 0.198 71 E C 1.838 178.400 176.600 -0.064 0.000 1.007 71 E CA 1.367 57.776 56.400 0.015 0.000 0.809 71 E CB -0.268 29.463 29.700 0.052 0.000 0.749 71 E HN 0.537 nan 8.360 nan 0.000 0.450 72 N N 0.688 119.286 118.700 -0.170 0.000 2.149 72 N HA -0.154 4.697 4.740 0.185 0.000 0.188 72 N C 1.766 177.212 175.510 -0.105 0.000 1.019 72 N CA 0.656 53.609 53.050 -0.162 0.000 0.857 72 N CB -0.227 38.108 38.487 -0.253 0.000 0.997 72 N HN 0.105 nan 8.380 nan 0.000 0.426 73 L N 0.315 121.478 121.223 -0.099 0.000 2.044 73 L HA 0.080 4.531 4.340 0.185 0.000 0.205 73 L C 1.735 178.561 176.870 -0.073 0.000 1.075 73 L CA 1.369 56.155 54.840 -0.089 0.000 0.747 73 L CB -0.365 41.637 42.059 -0.095 0.000 0.903 73 L HN 0.092 nan 8.230 nan 0.000 0.435 74 L N -1.055 120.146 121.223 -0.036 0.000 2.395 74 L HA -0.055 4.396 4.340 0.185 0.000 0.218 74 L C 2.260 179.123 176.870 -0.011 0.000 1.130 74 L CA 0.125 54.961 54.840 -0.006 0.000 0.826 74 L CB -0.351 41.745 42.059 0.060 0.000 0.941 74 L HN 0.320 nan 8.230 nan 0.000 0.451 75 M N -0.412 119.176 119.600 -0.020 0.000 2.296 75 M HA -0.045 4.546 4.480 0.185 0.000 0.265 75 M C 2.163 178.444 176.300 -0.032 0.000 1.064 75 M CA 1.204 56.497 55.300 -0.012 0.000 1.109 75 M CB -1.364 31.228 32.600 -0.012 0.000 1.396 75 M HN 0.258 nan 8.290 nan 0.000 0.430 76 G N 0.368 109.131 108.800 -0.062 0.000 2.708 76 G HA2 -0.091 3.980 3.960 0.185 0.000 0.210 76 G HA3 -0.091 3.980 3.960 0.185 0.000 0.210 76 G C 0.764 175.579 174.900 -0.143 0.000 1.141 76 G CA 0.348 45.394 45.100 -0.089 0.000 0.788 76 G HN 0.362 nan 8.290 nan 0.000 0.531 77 K N -0.533 119.772 120.400 -0.158 0.000 2.346 77 K HA 0.349 4.780 4.320 0.185 0.000 0.238 77 K C -1.076 175.500 176.600 -0.041 0.000 1.039 77 K CA -0.989 55.122 56.287 -0.293 0.000 0.861 77 K CB 1.360 33.505 32.500 -0.592 0.000 1.278 77 K HN -0.147 nan 8.250 nan 0.000 0.460 78 D N 0.822 121.285 120.400 0.106 0.000 2.383 78 D HA 0.201 4.952 4.640 0.185 0.000 0.248 78 D C 0.076 176.591 176.300 0.358 0.000 1.170 78 D CA -0.396 53.778 54.000 0.289 0.000 0.977 78 D CB 0.674 41.695 40.800 0.368 0.000 1.120 78 D HN 0.305 nan 8.370 nan 0.000 0.481 79 I N 0.831 121.524 120.570 0.205 0.000 2.906 79 I HA -0.022 4.259 4.170 0.185 0.000 0.302 79 I C 1.735 177.924 176.117 0.121 0.000 1.220 79 I CA 1.006 62.380 61.300 0.125 0.000 1.441 79 I CB -0.035 37.990 38.000 0.043 0.000 1.336 79 I HN 0.742 nan 8.210 nan 0.000 0.565 80 G N 5.203 114.049 108.800 0.077 0.000 2.253 80 G HA2 -0.291 3.780 3.960 0.185 0.000 0.251 80 G HA3 -0.291 3.780 3.960 0.185 0.000 0.251 80 G C 0.237 175.234 174.900 0.163 0.000 0.998 80 G CA -0.488 44.642 45.100 0.049 0.000 0.621 80 G HN 0.469 nan 8.290 nan 0.000 0.524 81 F N 1.134 121.185 119.950 0.168 0.000 2.553 81 F HA 0.542 5.177 4.527 0.180 0.000 0.356 81 F C 0.799 176.756 175.800 0.261 0.000 1.142 81 F CA 0.863 58.980 58.000 0.196 0.000 1.322 81 F CB 0.402 39.457 39.000 0.092 0.000 1.126 81 F HN 0.346 nan 8.300 nan 0.000 0.599 82 F N 2.056 122.156 119.950 0.249 0.000 2.693 82 F HA 0.779 5.418 4.527 0.187 0.000 0.309 82 F C -1.737 174.182 175.800 0.198 0.000 1.129 82 F CA -1.913 56.176 58.000 0.148 0.000 0.948 82 F CB 0.859 39.869 39.000 0.015 0.000 1.315 82 F HN 0.296 nan 8.300 nan 0.000 0.447 83 I N 0.002 120.711 120.570 0.231 0.000 3.074 83 I HA 0.746 5.027 4.170 0.185 0.000 0.310 83 I C -1.616 174.700 176.117 0.332 0.000 1.153 83 I CA -1.435 59.997 61.300 0.220 0.000 0.993 83 I CB 2.335 40.488 38.000 0.255 0.000 1.237 83 I HN 0.669 nan 8.210 nan 0.000 0.443 84 I N 2.972 123.741 120.570 0.332 0.000 2.404 84 I HA 0.640 4.921 4.170 0.185 0.000 0.293 84 I C -0.435 175.673 176.117 -0.015 0.000 0.992 84 I CA -0.678 60.753 61.300 0.218 0.000 1.149 84 I CB 1.600 39.805 38.000 0.342 0.000 1.315 84 I HN 0.793 nan 8.210 nan 0.000 0.446 85 R N 4.394 124.894 120.500 -0.000 0.000 2.774 85 R HA 0.839 5.290 4.340 0.185 0.000 0.272 85 R C -1.134 175.060 176.300 -0.177 0.000 1.000 85 R CA -0.902 55.127 56.100 -0.120 0.000 0.906 85 R CB 1.677 31.954 30.300 -0.039 0.000 1.227 85 R HN 0.542 nan 8.270 nan 0.000 0.468 86 A N 1.381 123.939 122.820 -0.437 0.000 2.445 86 A HA 0.247 4.678 4.320 0.185 0.000 0.242 86 A C 0.231 177.547 177.584 -0.447 0.000 1.075 86 A CA -0.134 51.385 52.037 -0.863 0.000 0.777 86 A CB 0.660 19.265 19.000 -0.659 0.000 1.013 86 A HN 0.684 nan 8.150 nan 0.000 0.493 87 S N 0.581 116.033 115.700 -0.414 0.000 2.564 87 S HA 0.114 4.695 4.470 0.185 0.000 0.278 87 S C 1.045 175.536 174.600 -0.181 0.000 1.333 87 S CA -0.167 57.901 58.200 -0.220 0.000 1.048 87 S CB 0.563 63.665 63.200 -0.164 0.000 0.900 87 S HN 0.754 nan 8.310 nan 0.000 0.505 88 Q N 2.062 121.780 119.800 -0.137 0.000 2.061 88 Q HA -0.045 4.406 4.340 0.185 0.000 0.195 88 Q C 2.267 178.211 176.000 -0.094 0.000 0.967 88 Q CA 1.505 57.243 55.803 -0.109 0.000 0.829 88 Q CB -0.161 28.520 28.738 -0.095 0.000 0.900 88 Q HN 0.945 nan 8.270 nan 0.000 0.450 89 S N -0.943 114.701 115.700 -0.094 0.000 2.489 89 S HA 0.086 4.667 4.470 0.185 0.000 0.228 89 S C 0.953 175.511 174.600 -0.070 0.000 0.995 89 S CA -0.042 58.111 58.200 -0.078 0.000 0.934 89 S CB 0.420 63.573 63.200 -0.079 0.000 0.771 89 S HN -0.074 nan 8.310 nan 0.000 0.522 90 S N 3.479 119.131 115.700 -0.080 0.000 2.252 90 S HA 0.459 5.040 4.470 0.185 0.000 0.187 90 S C -2.896 171.653 174.600 -0.084 0.000 1.587 90 S CA -1.256 56.903 58.200 -0.070 0.000 1.215 90 S CB 0.993 64.155 63.200 -0.064 0.000 1.085 90 S HN 0.210 nan 8.310 nan 0.000 0.466 91 P HA 0.202 nan 4.420 nan 0.000 0.262 91 P C 1.022 178.279 177.300 -0.072 0.000 1.182 91 P CA 1.118 64.167 63.100 -0.086 0.000 0.761 91 P CB 0.384 32.049 31.700 -0.058 0.000 0.795 92 G N 1.733 110.474 108.800 -0.098 0.000 2.213 92 G HA2 -0.168 3.903 3.960 0.185 0.000 0.226 92 G HA3 -0.168 3.903 3.960 0.185 0.000 0.226 92 G C 0.029 174.919 174.900 -0.017 0.000 0.992 92 G CA -0.262 44.816 45.100 -0.036 0.000 0.632 92 G HN 0.499 nan 8.290 nan 0.000 0.511 93 D N -0.390 119.962 120.400 -0.081 0.000 2.387 93 D HA 0.738 5.489 4.640 0.185 0.000 0.255 93 D C -0.094 176.095 176.300 -0.184 0.000 1.081 93 D CA -0.139 53.847 54.000 -0.022 0.000 0.994 93 D CB 0.818 41.597 40.800 -0.036 0.000 1.127 93 D HN 0.060 nan 8.370 nan 0.000 0.513 94 F N -0.261 119.696 119.950 0.011 0.000 2.538 94 F HA 0.444 5.080 4.527 0.182 0.000 0.325 94 F C 0.481 176.281 175.800 0.000 0.000 1.066 94 F CA -0.476 57.525 58.000 0.001 0.000 0.946 94 F CB 1.818 40.847 39.000 0.049 0.000 1.199 94 F HN -0.015 nan 8.300 nan 0.000 0.473 95 S N 2.177 117.963 115.700 0.144 0.000 2.568 95 S HA 0.707 5.288 4.470 0.185 0.000 0.293 95 S C -0.916 173.792 174.600 0.180 0.000 1.089 95 S CA -0.677 57.599 58.200 0.127 0.000 0.945 95 S CB 1.744 64.981 63.200 0.062 0.000 1.077 95 S HN 0.352 nan 8.310 nan 0.000 0.485 96 I N 1.812 122.510 120.570 0.214 0.000 2.406 96 I HA 0.374 4.655 4.170 0.185 0.000 0.290 96 I C -0.311 176.004 176.117 0.331 0.000 0.999 96 I CA -0.349 61.093 61.300 0.236 0.000 1.124 96 I CB 1.908 39.971 38.000 0.106 0.000 1.289 96 I HN 0.412 nan 8.210 nan 0.000 0.441 97 S N 5.151 121.035 115.700 0.306 0.000 2.437 97 S HA 0.665 5.246 4.470 0.185 0.000 0.305 97 S C -0.402 174.347 174.600 0.249 0.000 1.109 97 S CA -0.578 57.767 58.200 0.242 0.000 1.099 97 S CB 1.714 65.075 63.200 0.267 0.000 1.004 97 S HN 0.324 nan 8.310 nan 0.000 0.475 98 V N 3.653 123.699 119.914 0.221 0.000 2.623 98 V HA 0.452 4.683 4.120 0.185 0.000 0.304 98 V C -0.169 176.118 176.094 0.322 0.000 1.054 98 V CA -1.041 61.447 62.300 0.312 0.000 0.882 98 V CB 1.800 33.837 31.823 0.356 0.000 1.002 98 V HN 0.730 nan 8.190 nan 0.000 0.424 99 R N 3.080 123.740 120.500 0.267 0.000 2.449 99 R HA 0.299 4.750 4.340 0.185 0.000 0.296 99 R C -0.392 176.048 176.300 0.233 0.000 1.047 99 R CA 0.614 56.856 56.100 0.236 0.000 1.018 99 R CB -0.244 30.185 30.300 0.214 0.000 0.962 99 R HN 0.780 nan 8.270 nan 0.000 0.428 100 H N 1.156 120.262 119.070 0.059 0.000 2.748 100 H HA 0.227 4.801 4.556 0.030 0.000 0.315 100 H C 0.569 175.922 175.328 0.042 0.000 1.429 100 H CA -0.556 55.520 56.048 0.047 0.000 1.444 100 H CB 0.728 30.508 29.762 0.030 0.000 1.827 100 H HN 0.718 nan 8.280 nan 0.000 0.754 101 E N -0.276 120.018 120.200 0.156 0.000 2.077 101 E HA -0.169 4.293 4.350 0.185 0.000 0.193 101 E C 0.182 176.829 176.600 0.078 0.000 0.989 101 E CA 1.589 58.042 56.400 0.089 0.000 0.800 101 E CB 0.235 29.974 29.700 0.066 0.000 0.746 101 E HN 0.487 nan 8.360 nan 0.000 0.452 102 D N -0.365 120.083 120.400 0.081 0.000 2.469 102 D HA 0.079 4.830 4.640 0.185 0.000 0.213 102 D C -0.605 175.720 176.300 0.043 0.000 1.135 102 D CA 0.295 54.326 54.000 0.051 0.000 0.834 102 D CB 0.558 41.381 40.800 0.038 0.000 1.009 102 D HN 0.239 nan 8.370 nan 0.000 0.507 103 D N -1.875 118.558 120.400 0.055 0.000 2.865 103 D HA 0.201 4.953 4.640 0.185 0.000 0.343 103 D C -1.061 175.257 176.300 0.030 0.000 1.372 103 D CA -0.714 53.301 54.000 0.025 0.000 0.862 103 D CB 1.132 41.927 40.800 -0.008 0.000 1.425 103 D HN -0.270 nan 8.370 nan 0.000 0.501 104 V N 0.529 120.427 119.914 -0.025 0.000 2.448 104 V HA 0.510 4.741 4.120 0.185 0.000 0.295 104 V C -0.510 175.396 176.094 -0.312 0.000 1.025 104 V CA -0.614 61.638 62.300 -0.079 0.000 0.859 104 V CB 1.324 33.118 31.823 -0.048 0.000 0.988 104 V HN 0.406 nan 8.190 nan 0.000 0.431 105 Q N 3.235 122.785 119.800 -0.418 0.000 2.297 105 Q HA 0.611 5.062 4.340 0.185 0.000 0.268 105 Q C -1.204 174.380 176.000 -0.694 0.000 1.045 105 Q CA -0.734 54.704 55.803 -0.608 0.000 0.861 105 Q CB 2.693 30.977 28.738 -0.756 0.000 1.344 105 Q HN 0.718 nan 8.270 nan 0.000 0.452 106 H N 0.553 119.451 119.070 -0.286 0.000 2.637 106 H HA 0.525 5.199 4.556 0.196 0.000 0.363 106 H C -0.941 174.125 175.328 -0.438 0.000 1.131 106 H CA -0.332 55.614 56.048 -0.170 0.000 1.183 106 H CB 1.119 30.817 29.762 -0.107 0.000 1.637 106 H HN 0.389 nan 8.280 nan 0.000 0.531 107 F N 0.718 120.685 119.950 0.029 0.000 2.546 107 F HA 0.313 4.921 4.527 0.134 0.000 0.320 107 F C 0.440 176.188 175.800 -0.085 0.000 1.076 107 F CA -0.902 57.043 58.000 -0.091 0.000 0.928 107 F CB 2.130 41.036 39.000 -0.157 0.000 1.189 107 F HN 0.237 nan 8.300 nan 0.000 0.465 108 K N 2.037 122.443 120.400 0.009 0.000 2.211 108 K HA 0.576 5.007 4.320 0.185 0.000 0.275 108 K C -1.243 175.320 176.600 -0.061 0.000 1.024 108 K CA -0.506 55.762 56.287 -0.032 0.000 0.887 108 K CB 1.162 33.609 32.500 -0.088 0.000 1.084 108 K HN 0.514 nan 8.250 nan 0.000 0.463 109 V N 6.577 126.494 119.914 0.006 0.000 2.446 109 V HA 0.072 4.303 4.120 0.185 0.000 0.276 109 V C 0.491 176.502 176.094 -0.139 0.000 1.030 109 V CA 0.162 62.457 62.300 -0.008 0.000 1.033 109 V CB 0.373 32.292 31.823 0.160 0.000 0.993 109 V HN 0.814 nan 8.190 nan 0.000 0.477 110 M N 6.258 125.620 119.600 -0.397 0.000 2.409 110 M HA 0.647 5.238 4.480 0.185 0.000 0.329 110 M C -0.183 175.705 176.300 -0.686 0.000 1.180 110 M CA -0.538 54.328 55.300 -0.724 0.000 1.053 110 M CB 1.520 33.248 32.600 -1.454 0.000 1.586 110 M HN 0.467 nan 8.290 nan 0.000 0.461 111 R N 1.163 121.439 120.500 -0.375 0.000 2.808 111 R HA 0.542 4.993 4.340 0.185 0.000 0.272 111 R C -1.373 175.020 176.300 0.155 0.000 0.995 111 R CA -0.764 55.281 56.100 -0.092 0.000 0.917 111 R CB 1.684 31.893 30.300 -0.151 0.000 1.217 111 R HN 0.793 nan 8.270 nan 0.000 0.471 112 D N -1.835 118.685 120.400 0.201 0.000 2.621 112 D HA 0.178 4.929 4.640 0.185 0.000 0.255 112 D C 0.803 177.131 176.300 0.046 0.000 1.122 112 D CA -0.545 53.540 54.000 0.141 0.000 1.096 112 D CB 0.202 41.081 40.800 0.131 0.000 1.282 112 D HN 0.432 nan 8.370 nan 0.000 0.619 113 T N -3.025 111.548 114.554 0.033 0.000 3.072 113 T HA -0.035 4.426 4.350 0.185 0.000 0.266 113 T C 1.013 175.719 174.700 0.009 0.000 1.127 113 T CA 0.684 62.793 62.100 0.016 0.000 1.107 113 T CB -0.337 68.540 68.868 0.015 0.000 0.910 113 T HN 0.395 nan 8.240 nan 0.000 0.513 114 K N 0.585 120.991 120.400 0.009 0.000 2.404 114 K HA 0.407 4.838 4.320 0.185 0.000 0.194 114 K C 1.563 178.168 176.600 0.008 0.000 1.023 114 K CA 0.277 56.569 56.287 0.008 0.000 1.094 114 K CB 0.161 32.663 32.500 0.004 0.000 0.841 114 K HN 0.421 nan 8.250 nan 0.000 0.523 115 G N 1.644 110.436 108.800 -0.014 0.000 2.159 115 G HA2 -0.252 3.819 3.960 0.185 0.000 0.256 115 G HA3 -0.252 3.819 3.960 0.185 0.000 0.256 115 G C -0.182 174.664 174.900 -0.090 0.000 0.977 115 G CA -0.208 44.854 45.100 -0.064 0.000 0.652 115 G HN 0.274 nan 8.290 nan 0.000 0.531 116 N N -0.193 118.511 118.700 0.006 0.000 2.381 116 N HA 0.353 5.204 4.740 0.185 0.000 0.241 116 N C -0.301 175.249 175.510 0.068 0.000 1.279 116 N CA 0.601 53.715 53.050 0.106 0.000 0.896 116 N CB 0.266 38.823 38.487 0.117 0.000 1.118 116 N HN 0.333 nan 8.380 nan 0.000 0.438 117 Y N 0.071 120.544 120.300 0.289 0.000 2.429 117 Y HA 0.519 5.179 4.550 0.183 0.000 0.342 117 Y C -0.105 176.092 175.900 0.496 0.000 1.004 117 Y CA -0.993 57.284 58.100 0.295 0.000 1.075 117 Y CB 1.215 39.813 38.460 0.231 0.000 1.214 117 Y HN 0.410 nan 8.280 nan 0.000 0.455 118 F N -0.673 119.461 119.950 0.306 0.000 2.693 118 F HA 0.585 5.221 4.527 0.182 0.000 0.309 118 F C -1.288 174.616 175.800 0.173 0.000 1.129 118 F CA -1.318 56.854 58.000 0.287 0.000 0.948 118 F CB 0.840 39.915 39.000 0.125 0.000 1.315 118 F HN 0.306 nan 8.300 nan 0.000 0.447 119 L N -0.812 120.577 121.223 0.276 0.000 2.467 119 L HA 0.313 4.764 4.340 0.185 0.000 0.213 119 L C 0.484 177.212 176.870 -0.237 0.000 1.053 119 L CA 0.536 55.269 54.840 -0.179 0.000 0.847 119 L CB 0.283 42.097 42.059 -0.409 0.000 1.075 119 L HN 0.787 nan 8.230 nan 0.000 0.479 120 W N -1.300 120.245 121.300 0.408 0.000 4.485 120 W HA 0.155 4.905 4.660 0.149 0.000 0.171 120 W C 1.956 178.649 176.519 0.291 0.000 3.441 120 W CA 0.165 57.705 57.345 0.326 0.000 1.218 120 W CB 0.087 29.718 29.460 0.284 0.000 2.098 120 W HN -0.409 nan 8.180 nan 0.000 0.366 121 T N -0.797 114.029 114.554 0.453 0.000 3.085 121 T HA 0.069 4.530 4.350 0.185 0.000 0.241 121 T C -0.095 174.582 174.700 -0.039 0.000 0.988 121 T CA 0.026 62.215 62.100 0.148 0.000 1.117 121 T CB -0.165 68.774 68.868 0.118 0.000 0.978 121 T HN -0.180 nan 8.240 nan 0.000 0.454 122 E N 2.380 122.550 120.200 -0.050 0.000 2.465 122 E HA 0.125 4.586 4.350 0.185 0.000 0.260 122 E C -0.480 175.710 176.600 -0.683 0.000 0.980 122 E CA 0.624 56.765 56.400 -0.431 0.000 0.927 122 E CB 0.373 29.662 29.700 -0.686 0.000 0.934 122 E HN 0.233 nan 8.360 nan 0.000 0.459 123 K N 2.992 122.899 120.400 -0.822 0.000 2.208 123 K HA 0.527 4.958 4.320 0.185 0.000 0.247 123 K C -0.989 175.057 176.600 -0.922 0.000 0.953 123 K CA -0.765 55.138 56.287 -0.641 0.000 0.837 123 K CB 1.178 33.484 32.500 -0.324 0.000 1.131 123 K HN 0.350 nan 8.250 nan 0.000 0.431 124 F N 0.845 120.855 119.950 0.099 0.000 2.588 124 F HA 0.298 4.934 4.527 0.181 0.000 0.310 124 F C -1.651 174.259 175.800 0.183 0.000 1.082 124 F CA -2.040 56.012 58.000 0.086 0.000 0.929 124 F CB 1.597 40.627 39.000 0.051 0.000 1.254 124 F HN 0.380 nan 8.300 nan 0.000 0.455 125 P HA 0.007 nan 4.420 nan 0.000 0.233 125 P C -0.194 177.290 177.300 0.307 0.000 1.167 125 P CA 0.714 63.973 63.100 0.264 0.000 0.770 125 P CB 0.507 32.301 31.700 0.158 0.000 0.837 126 S N -2.274 113.532 115.700 0.176 0.000 2.570 126 S HA 0.329 4.910 4.470 0.185 0.000 0.270 126 S C 0.605 174.905 174.600 -0.500 0.000 1.149 126 S CA -0.843 57.254 58.200 -0.171 0.000 0.837 126 S CB 0.776 63.953 63.200 -0.038 0.000 1.124 126 S HN -0.147 nan 8.310 nan 0.000 0.465 127 L N 1.204 121.925 121.223 -0.836 0.000 2.079 127 L HA -0.150 4.301 4.340 0.185 0.000 0.210 127 L C 2.066 178.853 176.870 -0.138 0.000 1.081 127 L CA 1.421 55.983 54.840 -0.465 0.000 0.752 127 L CB -0.675 41.270 42.059 -0.191 0.000 0.896 127 L HN 0.697 nan 8.230 nan 0.000 0.433 128 N N -0.237 118.472 118.700 0.015 0.000 2.120 128 N HA -0.170 4.681 4.740 0.185 0.000 0.188 128 N C 1.757 177.253 175.510 -0.022 0.000 1.024 128 N CA 1.028 54.164 53.050 0.143 0.000 0.852 128 N CB -0.155 38.427 38.487 0.158 0.000 1.003 128 N HN 0.123 nan 8.380 nan 0.000 0.424 129 K N 1.017 121.377 120.400 -0.067 0.000 2.097 129 K HA -0.011 4.420 4.320 0.185 0.000 0.205 129 K C 2.057 178.366 176.600 -0.484 0.000 1.050 129 K CA 0.249 56.475 56.287 -0.102 0.000 0.938 129 K CB -0.650 31.899 32.500 0.082 0.000 0.718 129 K HN 0.261 nan 8.250 nan 0.000 0.442 130 L N 0.750 121.586 121.223 -0.644 0.000 2.012 130 L HA -0.199 4.252 4.340 0.185 0.000 0.210 130 L C 2.145 178.656 176.870 -0.598 0.000 1.073 130 L CA 1.206 55.383 54.840 -1.104 0.000 0.748 130 L CB -0.283 41.507 42.059 -0.450 0.000 0.891 130 L HN -0.143 nan 8.230 nan 0.000 0.431 131 V N 0.202 119.858 119.914 -0.429 0.000 2.287 131 V HA -0.348 3.884 4.120 0.185 0.000 0.248 131 V C 2.190 178.081 176.094 -0.337 0.000 1.053 131 V CA 2.269 64.281 62.300 -0.480 0.000 1.027 131 V CB -0.625 30.814 31.823 -0.639 0.000 0.646 131 V HN 0.591 nan 8.190 nan 0.000 0.447 132 D N -1.387 118.875 120.400 -0.230 0.000 2.123 132 D HA -0.256 4.495 4.640 0.185 0.000 0.196 132 D C 1.989 178.199 176.300 -0.151 0.000 0.992 132 D CA 1.495 55.413 54.000 -0.136 0.000 0.833 132 D CB -0.213 40.553 40.800 -0.056 0.000 0.954 132 D HN 0.577 nan 8.370 nan 0.000 0.455 133 Y N -0.613 119.441 120.300 -0.411 0.000 2.224 133 Y HA -0.224 4.434 4.550 0.180 0.000 0.289 133 Y C 1.287 176.911 175.900 -0.459 0.000 1.146 133 Y CA 1.507 59.345 58.100 -0.436 0.000 1.182 133 Y CB -0.227 37.839 38.460 -0.655 0.000 0.983 133 Y HN 0.101 nan 8.280 nan 0.000 0.524 134 Y N -0.112 120.128 120.300 -0.099 0.000 2.529 134 Y HA 0.042 4.711 4.550 0.198 0.000 0.290 134 Y C 2.023 177.835 175.900 -0.147 0.000 1.177 134 Y CA 0.096 58.113 58.100 -0.139 0.000 1.305 134 Y CB -0.060 38.275 38.460 -0.209 0.000 1.047 134 Y HN 0.024 nan 8.280 nan 0.000 0.522 135 R N -0.614 119.829 120.500 -0.095 0.000 2.148 135 R HA -0.058 4.393 4.340 0.185 0.000 0.223 135 R C 1.464 177.677 176.300 -0.146 0.000 1.088 135 R CA 1.760 57.803 56.100 -0.095 0.000 0.985 135 R CB -0.140 30.084 30.300 -0.127 0.000 0.880 135 R HN 0.332 nan 8.270 nan 0.000 0.451 136 T N -4.955 109.492 114.554 -0.179 0.000 3.130 136 T HA 0.165 4.626 4.350 0.185 0.000 0.288 136 T C 0.284 174.894 174.700 -0.150 0.000 0.936 136 T CA -0.373 61.514 62.100 -0.354 0.000 0.897 136 T CB 0.911 69.587 68.868 -0.320 0.000 1.178 136 T HN -0.195 nan 8.240 nan 0.000 0.543 137 T N 2.061 116.580 114.554 -0.059 0.000 2.841 137 T HA 0.602 5.063 4.350 0.185 0.000 0.283 137 T C -0.392 174.446 174.700 0.231 0.000 1.000 137 T CA -0.435 61.657 62.100 -0.013 0.000 0.977 137 T CB 1.843 70.333 68.868 -0.629 0.000 0.979 137 T HN 0.211 nan 8.240 nan 0.000 0.446 138 S N 2.040 117.769 115.700 0.049 0.000 2.537 138 S HA 0.159 4.740 4.470 0.185 0.000 0.286 138 S C 1.289 175.907 174.600 0.030 0.000 1.299 138 S CA -0.485 57.550 58.200 -0.275 0.000 1.067 138 S CB -0.164 62.793 63.200 -0.405 0.000 0.864 138 S HN 0.698 nan 8.310 nan 0.000 0.494 139 I N 4.376 124.899 120.570 -0.080 0.000 3.059 139 I HA 0.058 4.339 4.170 0.185 0.000 0.270 139 I C 0.898 177.024 176.117 0.015 0.000 1.238 139 I CA 0.341 61.478 61.300 -0.271 0.000 1.478 139 I CB 0.086 37.688 38.000 -0.662 0.000 1.097 139 I HN 0.585 nan 8.210 nan 0.000 0.455 140 S N 0.358 116.074 115.700 0.027 0.000 2.508 140 S HA 0.224 4.805 4.470 0.185 0.000 0.284 140 S C 0.836 175.388 174.600 -0.081 0.000 1.192 140 S CA -0.696 57.617 58.200 0.188 0.000 1.070 140 S CB 0.971 64.291 63.200 0.200 0.000 1.004 140 S HN 0.100 nan 8.310 nan 0.000 0.493 141 K N 3.011 123.304 120.400 -0.179 0.000 2.393 141 K HA 0.155 4.586 4.320 0.185 0.000 0.193 141 K C 1.424 177.945 176.600 -0.133 0.000 1.026 141 K CA 0.625 56.732 56.287 -0.301 0.000 1.064 141 K CB 0.100 32.240 32.500 -0.599 0.000 0.833 141 K HN 0.691 nan 8.250 nan 0.000 0.521 142 Q N 0.208 119.985 119.800 -0.037 0.000 2.349 142 Q HA 0.078 4.529 4.340 0.185 0.000 0.209 142 Q C 0.066 176.058 176.000 -0.012 0.000 0.920 142 Q CA 0.790 56.586 55.803 -0.012 0.000 0.901 142 Q CB 0.493 29.245 28.738 0.024 0.000 1.021 142 Q HN 0.023 nan 8.270 nan 0.000 0.519 143 K N 0.175 120.571 120.400 -0.007 0.000 2.409 143 K HA 0.254 4.685 4.320 0.185 0.000 0.252 143 K C -0.957 175.571 176.600 -0.120 0.000 1.036 143 K CA -0.611 55.654 56.287 -0.036 0.000 0.871 143 K CB 1.561 34.067 32.500 0.011 0.000 1.374 143 K HN -0.174 nan 8.250 nan 0.000 0.459 144 Q N 1.633 121.328 119.800 -0.174 0.000 2.360 144 Q HA 0.442 4.893 4.340 0.185 0.000 0.254 144 Q C -1.466 174.271 176.000 -0.438 0.000 0.975 144 Q CA -0.525 55.068 55.803 -0.349 0.000 0.912 144 Q CB 0.851 29.405 28.738 -0.307 0.000 1.212 144 Q HN 0.362 nan 8.270 nan 0.000 0.452 145 V N 5.653 125.225 119.914 -0.570 0.000 2.524 145 V HA 0.433 4.664 4.120 0.185 0.000 0.297 145 V C -1.158 174.613 176.094 -0.538 0.000 1.035 145 V CA -0.638 61.369 62.300 -0.489 0.000 0.867 145 V CB 1.210 32.745 31.823 -0.479 0.000 1.004 145 V HN 0.647 nan 8.190 nan 0.000 0.426 146 F N 4.078 123.953 119.950 -0.125 0.000 2.436 146 F HA 0.586 5.250 4.527 0.228 0.000 0.340 146 F C 0.430 176.132 175.800 -0.163 0.000 1.113 146 F CA -0.917 57.006 58.000 -0.129 0.000 1.022 146 F CB 1.408 40.339 39.000 -0.115 0.000 1.128 146 F HN 0.224 nan 8.300 nan 0.000 0.466 147 L N 4.344 125.539 121.223 -0.047 0.000 2.514 147 L HA 0.308 4.760 4.340 0.185 0.000 0.280 147 L C 0.202 177.037 176.870 -0.058 0.000 1.223 147 L CA 0.172 54.891 54.840 -0.202 0.000 0.864 147 L CB 0.359 42.009 42.059 -0.681 0.000 1.118 147 L HN 0.775 nan 8.230 nan 0.000 0.494 148 R N 0.385 120.900 120.500 0.025 0.000 2.710 148 R HA 0.591 5.042 4.340 0.185 0.000 0.270 148 R C -1.811 174.378 176.300 -0.185 0.000 1.021 148 R CA -0.964 55.064 56.100 -0.120 0.000 0.889 148 R CB 1.683 31.813 30.300 -0.282 0.000 1.243 148 R HN 0.314 nan 8.270 nan 0.000 0.464 149 D N 0.000 120.288 120.400 -0.186 0.000 6.856 149 D HA 0.000 4.751 4.640 0.185 0.000 0.175 149 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 149 D CB 0.000 40.856 40.800 0.094 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683