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 3n7y_1_C DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIE 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.249 176.300 -0.085 0.000 1.140 55 M CA 0.000 55.261 55.300 -0.066 0.000 0.988 55 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 56 K N 2.379 122.712 120.400 -0.112 0.000 2.422 56 K HA 0.634 4.954 4.320 0.000 0.000 0.251 56 K C -2.442 174.028 176.600 -0.217 0.000 0.933 56 K CA -1.454 54.752 56.287 -0.134 0.000 0.798 56 K CB 2.158 34.596 32.500 -0.104 0.000 1.238 56 K HN -0.093 nan 8.250 nan 0.000 0.428 57 P HA 0.069 nan 4.420 nan 0.000 0.272 57 P C -0.788 176.264 177.300 -0.412 0.000 1.230 57 P CA -0.265 62.634 63.100 -0.336 0.000 0.788 57 P CB 0.468 32.031 31.700 -0.228 0.000 0.949 58 H N 2.660 121.424 119.070 -0.509 0.000 3.145 58 H HA -0.001 4.555 4.556 0.000 0.000 0.288 58 H C -1.167 173.674 175.328 -0.813 0.000 0.969 58 H CA -0.791 54.667 56.048 -0.983 0.000 1.444 58 H CB 0.011 28.815 29.762 -1.596 0.000 1.500 58 H HN 0.367 nan 8.280 nan 0.000 0.552 59 P HA -0.074 nan 4.420 nan 0.000 0.237 59 P C 0.903 178.097 177.300 -0.176 0.000 1.178 59 P CA 0.850 63.769 63.100 -0.301 0.000 0.766 59 P CB 0.134 31.747 31.700 -0.146 0.000 0.876 60 W N -2.427 118.916 121.300 0.072 0.000 3.132 60 W HA 0.369 5.029 4.660 -0.000 0.000 0.364 60 W C -0.446 176.239 176.519 0.276 0.000 1.129 60 W CA -0.799 56.600 57.345 0.090 0.000 1.815 60 W CB -0.672 28.751 29.460 -0.062 0.000 1.099 60 W HN -0.235 nan 8.180 nan 0.000 0.605 61 F N 1.959 122.004 119.950 0.158 0.000 2.411 61 F HA 0.380 4.907 4.527 -0.000 0.000 0.355 61 F C -0.398 175.400 175.800 -0.004 0.000 1.117 61 F CA -1.524 56.622 58.000 0.243 0.000 1.139 61 F CB 0.590 39.609 39.000 0.033 0.000 1.120 61 F HN -0.229 nan 8.300 nan 0.000 0.493 62 F N 4.184 123.817 119.950 -0.528 0.000 2.698 62 F HA 0.384 4.911 4.527 -0.000 0.000 0.304 62 F C 1.247 176.653 175.800 -0.657 0.000 1.108 62 F CA 0.027 57.755 58.000 -0.453 0.000 1.263 62 F CB -0.041 38.851 39.000 -0.180 0.000 1.013 62 F HN 0.789 nan 8.300 nan 0.000 0.532 63 G N 1.157 109.138 108.800 -1.366 0.000 2.596 63 G HA2 -0.427 3.533 3.960 0.000 0.000 0.295 63 G HA3 -0.427 3.533 3.960 0.000 0.000 0.295 63 G C 0.580 175.380 174.900 -0.167 0.000 1.240 63 G CA 0.275 44.950 45.100 -0.709 0.000 0.985 63 G HN 0.213 nan 8.290 nan 0.000 0.555 64 K N 1.733 122.107 120.400 -0.043 0.000 3.226 64 K HA 0.369 4.689 4.320 0.000 0.000 0.268 64 K C 1.096 177.693 176.600 -0.005 0.000 1.217 64 K CA 0.046 56.333 56.287 -0.000 0.000 1.242 64 K CB -1.188 31.322 32.500 0.017 0.000 1.389 64 K HN 0.614 nan 8.250 nan 0.000 0.406 65 I N -1.074 119.493 120.570 -0.005 0.000 2.556 65 I HA 0.334 4.504 4.170 0.000 0.000 0.284 65 I C -2.082 174.027 176.117 -0.013 0.000 1.114 65 I CA -2.355 58.946 61.300 0.001 0.000 1.418 65 I CB 0.385 38.391 38.000 0.011 0.000 1.394 65 I HN 0.011 nan 8.210 nan 0.000 0.552 66 P HA 0.040 nan 4.420 nan 0.000 0.267 66 P C 0.509 177.784 177.300 -0.041 0.000 1.200 66 P CA -0.245 62.838 63.100 -0.028 0.000 0.772 66 P CB 0.582 32.269 31.700 -0.022 0.000 0.855 67 R N 2.891 123.351 120.500 -0.068 0.000 2.096 67 R HA -0.246 4.094 4.340 0.000 0.000 0.240 67 R C 1.831 178.104 176.300 -0.044 0.000 1.139 67 R CA 2.254 58.288 56.100 -0.110 0.000 0.952 67 R CB -0.929 29.255 30.300 -0.193 0.000 0.854 67 R HN 0.563 nan 8.270 nan 0.000 0.436 68 A N 0.847 123.649 122.820 -0.031 0.000 1.972 68 A HA -0.197 4.123 4.320 0.000 0.000 0.219 68 A C 2.091 179.673 177.584 -0.003 0.000 1.169 68 A CA 1.656 53.691 52.037 -0.004 0.000 0.635 68 A CB -0.415 18.580 19.000 -0.009 0.000 0.810 68 A HN 0.407 nan 8.150 nan 0.000 0.446 69 K N -0.457 119.934 120.400 -0.015 0.000 2.057 69 K HA -0.004 4.316 4.320 0.000 0.000 0.206 69 K C 2.167 178.743 176.600 -0.039 0.000 1.050 69 K CA 1.010 57.283 56.287 -0.023 0.000 0.935 69 K CB -0.285 32.201 32.500 -0.023 0.000 0.715 69 K HN 0.374 nan 8.250 nan 0.000 0.439 70 A N 1.384 124.181 122.820 -0.038 0.000 1.902 70 A HA -0.198 4.122 4.320 0.000 0.000 0.217 70 A C 1.801 179.380 177.584 -0.009 0.000 1.181 70 A CA 1.690 53.694 52.037 -0.056 0.000 0.623 70 A CB -0.450 18.547 19.000 -0.007 0.000 0.818 70 A HN 0.439 nan 8.150 nan 0.000 0.443 71 E N -0.588 119.642 120.200 0.050 0.000 2.077 71 E HA -0.221 4.129 4.350 0.000 0.000 0.193 71 E C 2.067 178.673 176.600 0.010 0.000 0.989 71 E CA 1.176 57.610 56.400 0.056 0.000 0.800 71 E CB -0.194 29.561 29.700 0.092 0.000 0.746 71 E HN 0.836 nan 8.360 nan 0.000 0.452 72 E N 0.966 121.165 120.200 -0.002 0.000 2.058 72 E HA -0.236 4.114 4.350 0.000 0.000 0.194 72 E C 2.130 178.716 176.600 -0.025 0.000 0.997 72 E CA 1.224 57.617 56.400 -0.012 0.000 0.801 72 E CB -0.024 29.669 29.700 -0.012 0.000 0.746 72 E HN 0.209 nan 8.360 nan 0.000 0.450 73 M N 0.310 119.881 119.600 -0.047 0.000 2.080 73 M HA -0.194 4.286 4.480 0.000 0.000 0.260 73 M C 2.446 178.712 176.300 -0.057 0.000 1.068 73 M CA 1.465 56.722 55.300 -0.070 0.000 1.109 73 M CB -0.259 32.251 32.600 -0.151 0.000 1.342 73 M HN 0.209 nan 8.290 nan 0.000 0.405 74 L N -0.289 120.903 121.223 -0.052 0.000 2.141 74 L HA -0.158 4.182 4.340 0.000 0.000 0.209 74 L C 2.802 179.669 176.870 -0.005 0.000 1.094 74 L CA 1.321 56.148 54.840 -0.023 0.000 0.763 74 L CB -0.840 41.215 42.059 -0.007 0.000 0.908 74 L HN 0.431 nan 8.230 nan 0.000 0.437 75 S N -0.052 115.643 115.700 -0.009 0.000 2.399 75 S HA -0.214 4.256 4.470 0.000 0.000 0.231 75 S C 1.888 176.481 174.600 -0.012 0.000 1.022 75 S CA 1.017 59.212 58.200 -0.009 0.000 0.983 75 S CB -0.288 62.906 63.200 -0.010 0.000 0.803 75 S HN 0.406 nan 8.310 nan 0.000 0.480 76 K N 0.519 120.912 120.400 -0.012 0.000 2.288 76 K HA 0.125 4.445 4.320 0.000 0.000 0.201 76 K C 0.660 177.257 176.600 -0.005 0.000 1.048 76 K CA 0.328 56.609 56.287 -0.010 0.000 0.956 76 K CB -0.023 32.472 32.500 -0.009 0.000 0.746 76 K HN 0.420 nan 8.250 nan 0.000 0.461 77 Q N 0.765 120.567 119.800 0.004 0.000 2.392 77 Q HA 0.016 4.356 4.340 0.000 0.000 0.262 77 Q C 0.620 176.623 176.000 0.006 0.000 1.003 77 Q CA 0.743 56.561 55.803 0.025 0.000 0.888 77 Q CB 0.833 29.600 28.738 0.048 0.000 1.260 77 Q HN 0.145 nan 8.270 nan 0.000 0.435 78 R N 0.700 121.196 120.500 -0.007 0.000 2.334 78 R HA 0.109 4.449 4.340 0.000 0.000 0.216 78 R C -0.207 175.926 176.300 -0.279 0.000 0.905 78 R CA 0.184 56.203 56.100 -0.135 0.000 1.064 78 R CB 0.405 30.595 30.300 -0.182 0.000 1.046 78 R HN 0.509 nan 8.270 nan 0.000 0.508 79 H N -0.180 118.918 119.070 0.047 0.000 2.529 79 H HA 0.192 4.748 4.556 0.000 0.000 0.348 79 H C -0.915 174.467 175.328 0.091 0.000 1.079 79 H CA -0.972 55.116 56.048 0.067 0.000 1.198 79 H CB 1.311 31.121 29.762 0.079 0.000 1.521 79 H HN -0.134 nan 8.280 nan 0.000 0.514 80 D N 1.430 121.957 120.400 0.212 0.000 2.455 80 D HA 0.237 4.877 4.640 0.000 0.000 0.241 80 D C 1.416 177.864 176.300 0.248 0.000 1.138 80 D CA 1.753 55.885 54.000 0.220 0.000 0.877 80 D CB 1.038 41.982 40.800 0.241 0.000 1.187 80 D HN 0.934 nan 8.370 nan 0.000 0.451 81 G N 1.106 110.048 108.800 0.238 0.000 2.232 81 G HA2 -0.192 3.768 3.960 0.000 0.000 0.226 81 G HA3 -0.192 3.768 3.960 0.000 0.000 0.226 81 G C 0.528 175.595 174.900 0.278 0.000 0.996 81 G CA 0.170 45.400 45.100 0.216 0.000 0.626 81 G HN 0.880 nan 8.290 nan 0.000 0.509 82 A N 0.539 123.512 122.820 0.254 0.000 2.567 82 A HA 0.574 4.894 4.320 0.000 0.000 0.240 82 A C 0.116 177.862 177.584 0.269 0.000 1.053 82 A CA 1.279 53.457 52.037 0.235 0.000 0.755 82 A CB -0.374 18.716 19.000 0.151 0.000 0.978 82 A HN 1.880 nan 8.150 nan 0.000 0.507 83 F N 0.873 120.862 119.950 0.065 0.000 2.692 83 F HA 0.830 5.357 4.527 -0.000 0.000 0.320 83 F C -1.164 174.682 175.800 0.077 0.000 1.123 83 F CA -1.777 56.248 58.000 0.042 0.000 0.961 83 F CB 1.155 40.151 39.000 -0.007 0.000 1.383 83 F HN 0.712 nan 8.300 nan 0.000 0.483 84 L N -0.025 121.227 121.223 0.048 0.000 2.622 84 L HA 0.750 5.090 4.340 0.000 0.000 0.258 84 L C -1.905 175.129 176.870 0.274 0.000 0.996 84 L CA -1.085 53.791 54.840 0.059 0.000 0.858 84 L CB 1.911 43.874 42.059 -0.160 0.000 1.449 84 L HN 0.762 nan 8.230 nan 0.000 0.411 85 I N 1.628 122.444 120.570 0.410 0.000 2.433 85 I HA 0.705 4.875 4.170 0.000 0.000 0.292 85 I C -0.348 176.031 176.117 0.437 0.000 1.001 85 I CA -0.607 60.921 61.300 0.380 0.000 1.119 85 I CB 1.761 39.943 38.000 0.303 0.000 1.289 85 I HN 0.877 nan 8.210 nan 0.000 0.438 86 R N 4.105 124.812 120.500 0.345 0.000 2.888 86 R HA 0.627 4.967 4.340 0.000 0.000 0.264 86 R C -1.221 175.284 176.300 0.342 0.000 1.045 86 R CA -1.005 55.242 56.100 0.245 0.000 0.962 86 R CB 1.585 31.952 30.300 0.112 0.000 1.210 86 R HN 0.410 nan 8.270 nan 0.000 0.479 87 E N 1.047 121.385 120.200 0.229 0.000 2.227 87 E HA 0.118 4.468 4.350 0.000 0.000 0.282 87 E C -0.572 176.046 176.600 0.030 0.000 1.015 87 E CA -0.554 55.920 56.400 0.123 0.000 0.823 87 E CB 1.735 31.485 29.700 0.084 0.000 1.081 87 E HN 0.474 nan 8.360 nan 0.000 0.396 88 S N 1.860 117.549 115.700 -0.018 0.000 2.558 88 S HA -0.089 4.381 4.470 0.000 0.000 0.291 88 S C 0.900 175.474 174.600 -0.044 0.000 1.306 88 S CA 0.254 58.434 58.200 -0.034 0.000 1.056 88 S CB 0.527 63.698 63.200 -0.048 0.000 0.836 88 S HN 0.538 nan 8.310 nan 0.000 0.504 89 E N 1.635 121.804 120.200 -0.052 0.000 2.099 89 E HA -0.051 4.299 4.350 0.000 0.000 0.191 89 E C 2.230 178.802 176.600 -0.047 0.000 0.962 89 E CA 0.942 57.313 56.400 -0.049 0.000 0.826 89 E CB -0.087 29.577 29.700 -0.060 0.000 0.788 89 E HN 0.863 nan 8.360 nan 0.000 0.461 90 S N 0.591 116.259 115.700 -0.053 0.000 2.383 90 S HA 0.033 4.503 4.470 0.000 0.000 0.227 90 S C 0.828 175.404 174.600 -0.039 0.000 1.026 90 S CA 0.499 58.672 58.200 -0.045 0.000 0.981 90 S CB 0.189 63.359 63.200 -0.049 0.000 0.818 90 S HN 0.174 nan 8.310 nan 0.000 0.472 91 A N 2.557 125.351 122.820 -0.044 0.000 2.353 91 A HA 0.704 5.024 4.320 0.000 0.000 0.299 91 A C -2.941 174.611 177.584 -0.052 0.000 1.089 91 A CA -2.046 49.966 52.037 -0.042 0.000 0.736 91 A CB 1.126 20.102 19.000 -0.040 0.000 1.195 91 A HN 0.272 nan 8.150 nan 0.000 0.447 92 P HA 0.287 nan 4.420 nan 0.000 0.271 92 P C 0.927 178.181 177.300 -0.076 0.000 1.216 92 P CA 1.527 64.594 63.100 -0.055 0.000 0.776 92 P CB 1.115 32.793 31.700 -0.036 0.000 0.881 93 G N 1.466 110.197 108.800 -0.115 0.000 2.179 93 G HA2 -0.172 3.788 3.960 0.000 0.000 0.260 93 G HA3 -0.172 3.788 3.960 0.000 0.000 0.260 93 G C -0.099 174.654 174.900 -0.245 0.000 0.977 93 G CA 0.026 45.032 45.100 -0.157 0.000 0.641 93 G HN 0.569 nan 8.290 nan 0.000 0.533 94 D N -0.660 119.602 120.400 -0.230 0.000 2.326 94 D HA 0.725 5.365 4.640 0.000 0.000 0.251 94 D C -0.127 175.982 176.300 -0.319 0.000 1.023 94 D CA -0.223 53.656 54.000 -0.201 0.000 0.966 94 D CB 0.910 41.669 40.800 -0.069 0.000 1.156 94 D HN -0.009 nan 8.370 nan 0.000 0.494 95 F N -0.016 119.984 119.950 0.084 0.000 2.522 95 F HA 0.399 4.926 4.527 0.000 0.000 0.324 95 F C 0.420 176.256 175.800 0.059 0.000 1.077 95 F CA -0.542 57.520 58.000 0.104 0.000 0.944 95 F CB 1.761 40.824 39.000 0.105 0.000 1.175 95 F HN -0.058 nan 8.300 nan 0.000 0.468 96 S N 2.981 118.849 115.700 0.280 0.000 2.502 96 S HA 0.563 5.033 4.470 0.000 0.000 0.304 96 S C -1.388 173.332 174.600 0.201 0.000 1.097 96 S CA -0.541 57.765 58.200 0.177 0.000 1.045 96 S CB 1.696 64.959 63.200 0.105 0.000 1.019 96 S HN 0.493 nan 8.310 nan 0.000 0.481 97 L N 3.451 124.781 121.223 0.179 0.000 2.257 97 L HA 0.612 4.952 4.340 0.000 0.000 0.290 97 L C -0.516 176.529 176.870 0.291 0.000 1.044 97 L CA 0.271 55.211 54.840 0.167 0.000 0.810 97 L CB 0.849 42.910 42.059 0.004 0.000 1.193 97 L HN 0.548 nan 8.230 nan 0.000 0.425 98 S N 4.110 119.975 115.700 0.276 0.000 2.451 98 S HA 0.815 5.285 4.470 0.000 0.000 0.301 98 S C -0.788 173.930 174.600 0.197 0.000 1.116 98 S CA -0.585 57.764 58.200 0.249 0.000 1.093 98 S CB 1.602 64.972 63.200 0.285 0.000 1.017 98 S HN 0.450 nan 8.310 nan 0.000 0.482 99 V N 3.290 123.292 119.914 0.147 0.000 2.709 99 V HA 0.462 4.582 4.120 0.000 0.000 0.308 99 V C -0.064 176.107 176.094 0.128 0.000 1.062 99 V CA -1.078 61.331 62.300 0.181 0.000 0.901 99 V CB 1.906 33.862 31.823 0.221 0.000 1.003 99 V HN 0.807 nan 8.190 nan 0.000 0.425 100 K N 3.249 123.737 120.400 0.147 0.000 2.298 100 K HA 0.481 4.801 4.320 0.000 0.000 0.280 100 K C -1.675 175.071 176.600 0.245 0.000 1.032 100 K CA -0.189 56.181 56.287 0.138 0.000 0.958 100 K CB 0.678 33.242 32.500 0.107 0.000 0.978 100 K HN 0.557 nan 8.250 nan 0.000 0.472 101 F N 4.481 124.440 119.950 0.014 0.000 3.051 101 F HA 0.321 4.848 4.527 -0.000 0.000 0.363 101 F C 0.041 175.841 175.800 0.001 0.000 1.257 101 F CA 0.602 58.611 58.000 0.015 0.000 1.126 101 F CB 0.826 39.836 39.000 0.015 0.000 1.476 101 F HN 0.912 nan 8.300 nan 0.000 0.576 102 G N 5.285 113.844 108.800 -0.403 0.000 2.550 102 G HA2 -0.351 3.609 3.960 0.000 0.000 0.277 102 G HA3 -0.351 3.609 3.960 0.000 0.000 0.277 102 G C 0.405 175.206 174.900 -0.165 0.000 1.190 102 G CA 0.277 45.157 45.100 -0.367 0.000 0.971 102 G HN 0.658 nan 8.290 nan 0.000 0.559 103 N N 2.153 120.772 118.700 -0.135 0.000 2.362 103 N HA 0.217 4.957 4.740 0.000 0.000 0.211 103 N C -0.102 175.383 175.510 -0.042 0.000 1.170 103 N CA 0.878 53.885 53.050 -0.072 0.000 0.828 103 N CB 0.264 38.714 38.487 -0.062 0.000 1.034 103 N HN 0.579 nan 8.380 nan 0.000 0.475 104 D N -0.869 119.512 120.400 -0.031 0.000 2.533 104 D HA 0.450 5.090 4.640 0.000 0.000 0.247 104 D C -1.116 175.194 176.300 0.017 0.000 1.056 104 D CA -0.627 53.375 54.000 0.004 0.000 1.054 104 D CB 2.321 43.141 40.800 0.033 0.000 1.400 104 D HN -0.318 nan 8.370 nan 0.000 0.533 105 V N 1.814 121.708 119.914 -0.033 0.000 2.525 105 V HA 0.357 4.477 4.120 0.000 0.000 0.299 105 V C -0.538 175.373 176.094 -0.305 0.000 1.034 105 V CA -0.760 61.467 62.300 -0.122 0.000 0.863 105 V CB 1.552 33.282 31.823 -0.154 0.000 0.999 105 V HN 0.475 nan 8.190 nan 0.000 0.423 106 Q N 3.799 123.454 119.800 -0.242 0.000 2.243 106 Q HA 0.504 4.844 4.340 0.000 0.000 0.252 106 Q C -1.018 174.679 176.000 -0.505 0.000 0.909 106 Q CA -0.598 54.993 55.803 -0.353 0.000 0.922 106 Q CB 1.491 30.106 28.738 -0.206 0.000 1.215 106 Q HN 0.671 nan 8.270 nan 0.000 0.427 107 H N 2.388 121.290 119.070 -0.279 0.000 2.481 107 H HA 0.360 4.916 4.556 0.000 0.000 0.333 107 H C -1.017 174.073 175.328 -0.397 0.000 1.066 107 H CA -0.315 55.624 56.048 -0.182 0.000 1.209 107 H CB 0.575 30.277 29.762 -0.101 0.000 1.445 107 H HN 0.448 nan 8.280 nan 0.000 0.488 108 F N 1.151 121.116 119.950 0.025 0.000 2.508 108 F HA 0.305 4.832 4.527 0.000 0.000 0.325 108 F C 0.684 176.422 175.800 -0.103 0.000 1.090 108 F CA -0.909 57.032 58.000 -0.098 0.000 0.945 108 F CB 1.839 40.725 39.000 -0.190 0.000 1.156 108 F HN 0.236 nan 8.300 nan 0.000 0.463 109 K N 2.046 122.442 120.400 -0.006 0.000 2.227 109 K HA 0.538 4.858 4.320 0.000 0.000 0.280 109 K C -1.211 175.328 176.600 -0.101 0.000 1.041 109 K CA -0.474 55.786 56.287 -0.045 0.000 0.905 109 K CB 1.118 33.563 32.500 -0.091 0.000 1.068 109 K HN 0.524 nan 8.250 nan 0.000 0.470 110 V N 6.858 126.761 119.914 -0.019 0.000 2.405 110 V HA 0.129 4.249 4.120 0.000 0.000 0.264 110 V C 0.271 176.338 176.094 -0.045 0.000 1.048 110 V CA -0.336 61.952 62.300 -0.020 0.000 0.966 110 V CB 0.129 32.027 31.823 0.125 0.000 1.015 110 V HN 0.674 nan 8.190 nan 0.000 0.477 111 L N 6.599 127.647 121.223 -0.293 0.000 2.399 111 L HA 0.717 5.057 4.340 0.000 0.000 0.265 111 L C 0.193 176.956 176.870 -0.178 0.000 1.089 111 L CA -0.810 53.778 54.840 -0.421 0.000 0.802 111 L CB 0.893 42.292 42.059 -1.101 0.000 1.180 111 L HN 0.503 nan 8.230 nan 0.000 0.454 112 R N 0.648 121.151 120.500 0.004 0.000 2.628 112 R HA 0.409 4.749 4.340 0.000 0.000 0.288 112 R C -1.389 175.056 176.300 0.242 0.000 0.980 112 R CA -0.917 55.243 56.100 0.100 0.000 0.891 112 R CB 1.730 32.013 30.300 -0.029 0.000 1.188 112 R HN 0.666 nan 8.270 nan 0.000 0.450 113 D N 0.255 120.795 120.400 0.233 0.000 2.529 113 D HA 0.221 4.861 4.640 0.000 0.000 0.273 113 D C 1.300 177.616 176.300 0.027 0.000 1.197 113 D CA -0.524 53.551 54.000 0.127 0.000 1.070 113 D CB 0.200 40.976 40.800 -0.040 0.000 1.134 113 D HN 0.439 nan 8.370 nan 0.000 0.590 114 G N -1.056 107.745 108.800 0.002 0.000 2.462 114 G HA2 -0.111 3.849 3.960 0.000 0.000 0.220 114 G HA3 -0.111 3.849 3.960 0.000 0.000 0.220 114 G C 1.210 176.096 174.900 -0.023 0.000 1.121 114 G CA 0.876 45.970 45.100 -0.010 0.000 0.758 114 G HN 0.653 nan 8.290 nan 0.000 0.559 115 A N -0.621 122.177 122.820 -0.037 0.000 2.275 115 A HA 0.497 4.817 4.320 0.000 0.000 0.212 115 A C 1.949 179.503 177.584 -0.050 0.000 1.201 115 A CA 1.162 53.175 52.037 -0.041 0.000 0.843 115 A CB -0.284 18.686 19.000 -0.049 0.000 0.873 115 A HN 1.544 nan 8.150 nan 0.000 0.492 116 G N -0.393 108.367 108.800 -0.066 0.000 2.141 116 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 116 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 116 G C 0.152 174.920 174.900 -0.221 0.000 0.982 116 G CA 0.316 45.340 45.100 -0.126 0.000 0.662 116 G HN 0.486 nan 8.290 nan 0.000 0.527 117 K N -0.352 119.972 120.400 -0.127 0.000 2.126 117 K HA 0.492 4.812 4.320 0.000 0.000 0.257 117 K C -0.287 176.289 176.600 -0.040 0.000 1.007 117 K CA -0.265 55.979 56.287 -0.072 0.000 0.928 117 K CB 0.853 33.339 32.500 -0.023 0.000 1.013 117 K HN 0.242 nan 8.250 nan 0.000 0.473 118 Y N 0.926 121.379 120.300 0.255 0.000 2.387 118 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 118 Y C 0.077 176.272 175.900 0.492 0.000 1.133 118 Y CA -0.585 57.694 58.100 0.300 0.000 1.152 118 Y CB 1.044 39.620 38.460 0.193 0.000 1.215 118 Y HN 0.540 nan 8.280 nan 0.000 0.466 119 F N -0.802 119.323 119.950 0.293 0.000 2.770 119 F HA 0.520 5.047 4.527 0.000 0.000 0.313 119 F C -1.563 174.284 175.800 0.079 0.000 1.154 119 F CA -1.319 56.825 58.000 0.238 0.000 0.923 119 F CB 0.644 39.685 39.000 0.068 0.000 1.301 119 F HN 0.312 nan 8.300 nan 0.000 0.449 120 L N -0.874 120.364 121.223 0.026 0.000 2.600 120 L HA 0.332 4.672 4.340 0.000 0.000 0.213 120 L C 0.559 177.076 176.870 -0.588 0.000 1.045 120 L CA 0.373 54.929 54.840 -0.474 0.000 0.863 120 L CB 0.413 42.125 42.059 -0.579 0.000 1.189 120 L HN 0.789 nan 8.230 nan 0.000 0.484 121 W N -1.913 119.586 121.300 0.331 0.000 4.456 121 W HA 0.253 4.913 4.660 0.000 0.000 0.177 121 W C 1.669 178.384 176.519 0.327 0.000 3.318 121 W CA -0.015 57.508 57.345 0.295 0.000 1.450 121 W CB 0.079 29.664 29.460 0.208 0.000 2.047 121 W HN -0.474 nan 8.180 nan 0.000 0.394 122 V N -0.035 120.142 119.914 0.439 0.000 2.911 122 V HA 0.113 4.233 4.120 0.000 0.000 0.237 122 V C 0.485 176.542 176.094 -0.061 0.000 1.156 122 V CA -0.004 62.380 62.300 0.139 0.000 1.180 122 V CB -0.289 31.593 31.823 0.098 0.000 0.932 122 V HN -0.111 nan 8.190 nan 0.000 0.483 123 V N 3.257 123.118 119.914 -0.088 0.000 2.599 123 V HA 0.118 4.238 4.120 0.000 0.000 0.300 123 V C 0.262 175.957 176.094 -0.665 0.000 1.034 123 V CA 0.142 62.191 62.300 -0.419 0.000 1.115 123 V CB 0.264 31.722 31.823 -0.608 0.000 0.934 123 V HN 0.324 nan 8.190 nan 0.000 0.485 124 K N 4.423 124.398 120.400 -0.709 0.000 2.123 124 K HA 0.650 4.970 4.320 0.000 0.000 0.259 124 K C -0.866 175.244 176.600 -0.817 0.000 0.960 124 K CA -0.270 55.672 56.287 -0.574 0.000 0.872 124 K CB 1.579 33.869 32.500 -0.350 0.000 1.079 124 K HN 0.432 nan 8.250 nan 0.000 0.440 125 F N 0.269 120.261 119.950 0.070 0.000 2.577 125 F HA 0.346 4.873 4.527 -0.000 0.000 0.318 125 F C 1.337 177.222 175.800 0.143 0.000 1.065 125 F CA -0.871 57.177 58.000 0.081 0.000 0.929 125 F CB 1.353 40.406 39.000 0.088 0.000 1.237 125 F HN 0.356 nan 8.300 nan 0.000 0.468 126 N N 0.340 119.222 118.700 0.304 0.000 2.336 126 N HA 0.040 4.780 4.740 0.000 0.000 0.189 126 N C -0.433 175.261 175.510 0.306 0.000 1.113 126 N CA 0.293 53.485 53.050 0.236 0.000 0.858 126 N CB 0.494 39.068 38.487 0.145 0.000 0.970 126 N HN 0.608 nan 8.380 nan 0.000 0.471 127 S N -1.615 114.293 115.700 0.347 0.000 2.588 127 S HA 0.370 4.840 4.470 0.000 0.000 0.269 127 S C 0.648 175.267 174.600 0.032 0.000 1.157 127 S CA -0.780 57.566 58.200 0.243 0.000 0.824 127 S CB 0.762 64.065 63.200 0.171 0.000 1.126 127 S HN -0.081 nan 8.310 nan 0.000 0.464 128 L N 1.108 122.180 121.223 -0.251 0.000 2.093 128 L HA -0.066 4.274 4.340 0.000 0.000 0.208 128 L C 2.312 179.046 176.870 -0.227 0.000 1.085 128 L CA 1.075 55.641 54.840 -0.458 0.000 0.755 128 L CB -0.680 41.022 42.059 -0.595 0.000 0.904 128 L HN 0.678 nan 8.230 nan 0.000 0.435 129 N N 0.221 118.945 118.700 0.039 0.000 2.166 129 N HA -0.182 4.558 4.740 0.000 0.000 0.186 129 N C 1.746 177.261 175.510 0.008 0.000 1.019 129 N CA 1.202 54.349 53.050 0.161 0.000 0.856 129 N CB -0.068 38.590 38.487 0.284 0.000 0.993 129 N HN 0.409 nan 8.380 nan 0.000 0.426 130 E N 0.710 120.910 120.200 0.000 0.000 2.077 130 E HA -0.147 4.203 4.350 0.000 0.000 0.193 130 E C 2.048 178.420 176.600 -0.381 0.000 0.989 130 E CA 0.517 56.902 56.400 -0.024 0.000 0.800 130 E CB -0.104 29.689 29.700 0.155 0.000 0.746 130 E HN 0.275 nan 8.360 nan 0.000 0.452 131 L N 0.544 121.408 121.223 -0.598 0.000 2.027 131 L HA -0.177 4.163 4.340 0.000 0.000 0.206 131 L C 2.301 178.830 176.870 -0.569 0.000 1.074 131 L CA 1.000 55.172 54.840 -1.112 0.000 0.745 131 L CB -0.104 41.604 42.059 -0.585 0.000 0.898 131 L HN -0.002 nan 8.230 nan 0.000 0.433 132 V N 0.314 119.961 119.914 -0.445 0.000 2.261 132 V HA -0.308 3.812 4.120 0.000 0.000 0.246 132 V C 2.217 178.152 176.094 -0.265 0.000 1.047 132 V CA 2.177 64.209 62.300 -0.447 0.000 1.015 132 V CB -0.725 30.761 31.823 -0.561 0.000 0.642 132 V HN 0.509 nan 8.190 nan 0.000 0.446 133 D N -1.111 119.203 120.400 -0.144 0.000 2.149 133 D HA -0.223 4.417 4.640 0.000 0.000 0.198 133 D C 1.901 178.148 176.300 -0.088 0.000 0.990 133 D CA 1.597 55.558 54.000 -0.065 0.000 0.839 133 D CB -0.361 40.443 40.800 0.007 0.000 0.948 133 D HN 0.626 nan 8.370 nan 0.000 0.460 134 Y N 0.868 121.006 120.300 -0.271 0.000 2.207 134 Y HA -0.221 4.329 4.550 0.000 0.000 0.287 134 Y C 1.533 177.232 175.900 -0.334 0.000 1.156 134 Y CA 1.726 59.655 58.100 -0.284 0.000 1.182 134 Y CB -0.287 37.929 38.460 -0.406 0.000 0.979 134 Y HN 0.112 nan 8.280 nan 0.000 0.521 135 H N -0.577 118.443 119.070 -0.084 0.000 2.555 135 H HA 0.229 4.785 4.556 0.000 0.000 0.283 135 H C 1.573 176.838 175.328 -0.106 0.000 1.037 135 H CA 0.104 56.088 56.048 -0.107 0.000 1.169 135 H CB 0.116 29.785 29.762 -0.154 0.000 1.375 135 H HN 0.272 nan 8.280 nan 0.000 0.582 136 R N -0.574 119.883 120.500 -0.071 0.000 2.254 136 R HA 0.034 4.374 4.340 0.000 0.000 0.195 136 R C 1.399 177.627 176.300 -0.120 0.000 0.957 136 R CA 1.112 57.186 56.100 -0.044 0.000 1.024 136 R CB 0.507 30.770 30.300 -0.062 0.000 0.952 136 R HN 0.272 nan 8.270 nan 0.000 0.484 137 S N -1.705 113.881 115.700 -0.190 0.000 2.559 137 S HA 0.161 4.631 4.470 0.000 0.000 0.226 137 S C 0.509 175.007 174.600 -0.171 0.000 1.030 137 S CA -0.352 57.654 58.200 -0.324 0.000 0.956 137 S CB 0.935 63.959 63.200 -0.292 0.000 0.900 137 S HN -0.127 nan 8.310 nan 0.000 0.510 138 T N 2.203 116.709 114.554 -0.080 0.000 2.848 138 T HA 0.526 4.876 4.350 0.000 0.000 0.285 138 T C -0.511 174.304 174.700 0.193 0.000 0.995 138 T CA -0.370 61.739 62.100 0.015 0.000 0.970 138 T CB 1.763 70.375 68.868 -0.427 0.000 0.976 138 T HN 0.242 nan 8.240 nan 0.000 0.441 139 S N 1.634 117.384 115.700 0.083 0.000 2.573 139 S HA -0.000 4.470 4.470 0.000 0.000 0.297 139 S C 1.465 176.109 174.600 0.074 0.000 1.280 139 S CA -0.250 57.839 58.200 -0.185 0.000 1.061 139 S CB 0.405 63.402 63.200 -0.339 0.000 0.812 139 S HN 0.611 nan 8.310 nan 0.000 0.500 140 V N 4.482 124.362 119.914 -0.056 0.000 3.041 140 V HA 0.132 4.252 4.120 0.000 0.000 0.260 140 V C 0.997 177.022 176.094 -0.114 0.000 1.105 140 V CA 1.465 63.626 62.300 -0.232 0.000 1.125 140 V CB 0.144 31.574 31.823 -0.656 0.000 0.730 140 V HN 0.817 nan 8.190 nan 0.000 0.479 141 S N -0.226 115.428 115.700 -0.076 0.000 2.525 141 S HA 0.407 4.877 4.470 0.000 0.000 0.290 141 S C 0.749 175.247 174.600 -0.170 0.000 1.152 141 S CA -0.790 57.422 58.200 0.020 0.000 1.072 141 S CB 1.074 64.216 63.200 -0.096 0.000 1.027 141 S HN 0.405 nan 8.310 nan 0.000 0.500 142 R N 3.349 123.676 120.500 -0.288 0.000 2.334 142 R HA 0.220 4.561 4.340 0.000 0.000 0.216 142 R C 0.621 176.771 176.300 -0.249 0.000 0.905 142 R CA 0.334 56.174 56.100 -0.433 0.000 1.064 142 R CB -0.669 29.144 30.300 -0.810 0.000 1.046 142 R HN 0.700 nan 8.270 nan 0.000 0.508 143 N N -0.342 118.252 118.700 -0.177 0.000 2.591 143 N HA -0.001 4.739 4.740 0.000 0.000 0.200 143 N C -0.049 175.381 175.510 -0.133 0.000 1.040 143 N CA 0.145 53.118 53.050 -0.128 0.000 0.911 143 N CB 0.406 38.839 38.487 -0.091 0.000 1.259 143 N HN -0.055 nan 8.380 nan 0.000 0.438 144 Q N 0.226 119.908 119.800 -0.197 0.000 2.418 144 Q HA 0.347 4.687 4.340 0.000 0.000 0.276 144 Q C -1.179 174.656 176.000 -0.276 0.000 1.081 144 Q CA -0.522 55.152 55.803 -0.215 0.000 0.864 144 Q CB 1.190 29.738 28.738 -0.315 0.000 1.384 144 Q HN -0.033 nan 8.270 nan 0.000 0.467 145 Q N 1.073 120.720 119.800 -0.255 0.000 2.377 145 Q HA 0.432 4.772 4.340 0.000 0.000 0.249 145 Q C -0.894 174.805 176.000 -0.502 0.000 1.005 145 Q CA 0.240 55.800 55.803 -0.404 0.000 0.912 145 Q CB 0.342 28.907 28.738 -0.288 0.000 1.223 145 Q HN 0.518 nan 8.270 nan 0.000 0.459 146 I N 3.621 123.811 120.570 -0.634 0.000 2.497 146 I HA 0.317 4.487 4.170 0.000 0.000 0.284 146 I C -0.897 174.933 176.117 -0.477 0.000 1.060 146 I CA -0.673 60.359 61.300 -0.447 0.000 1.071 146 I CB 1.013 38.813 38.000 -0.334 0.000 1.216 146 I HN 0.272 nan 8.210 nan 0.000 0.442 147 F N 5.706 125.649 119.950 -0.012 0.000 2.420 147 F HA 0.492 5.019 4.527 0.000 0.000 0.342 147 F C 0.384 176.162 175.800 -0.037 0.000 1.113 147 F CA -0.752 57.225 58.000 -0.037 0.000 1.059 147 F CB 1.101 40.084 39.000 -0.028 0.000 1.128 147 F HN 0.152 nan 8.300 nan 0.000 0.475 148 L N 4.565 125.823 121.223 0.058 0.000 2.456 148 L HA 0.454 4.794 4.340 0.000 0.000 0.272 148 L C 0.057 177.000 176.870 0.122 0.000 1.189 148 L CA -0.202 54.590 54.840 -0.080 0.000 0.846 148 L CB 0.457 42.144 42.059 -0.619 0.000 1.111 148 L HN 0.723 nan 8.230 nan 0.000 0.475 149 R N 0.189 120.904 120.500 0.358 0.000 2.604 149 R HA 0.391 4.731 4.340 0.000 0.000 0.270 149 R C -1.687 174.864 176.300 0.418 0.000 1.052 149 R CA -1.072 55.232 56.100 0.340 0.000 0.902 149 R CB 1.236 31.645 30.300 0.182 0.000 1.233 149 R HN 0.339 nan 8.270 nan 0.000 0.455 150 D N 2.721 123.298 120.400 0.295 0.000 2.506 150 D HA 0.059 4.699 4.640 0.000 0.000 0.234 150 D C 0.692 177.020 176.300 0.048 0.000 1.143 150 D CA 0.363 54.432 54.000 0.115 0.000 0.871 150 D CB 0.733 41.605 40.800 0.122 0.000 1.190 150 D HN 0.368 nan 8.370 nan 0.000 0.459 151 I N 1.460 122.011 120.570 -0.032 0.000 2.892 151 I HA -0.083 4.087 4.170 0.000 0.000 0.287 151 I C 1.446 177.597 176.117 0.055 0.000 1.205 151 I CA 0.551 61.861 61.300 0.016 0.000 1.409 151 I CB 0.419 38.424 38.000 0.009 0.000 1.367 151 I HN 0.200 nan 8.210 nan 0.000 0.597 152 E N 0.000 120.242 120.200 0.071 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.443 56.400 0.072 0.000 0.976 152 E CB 0.000 29.759 29.700 0.099 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440