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 3n3e_1_B DATA FIRST_RESID 62 DATA SEQUENCE VSEVRSDREK FTVYLDVKHF SPDELSVKVT DDYVEIQGKH GERQDDHGYI DATA SEQUENCE SREFHRRYRL PSNVDQSAIT CTLSADGLLT LCGPKTSGID AGRGDRTIPV DATA SEQUENCE TRED 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 62 V HA 0.000 nan 4.120 nan 0.000 0.244 62 V C 0.000 176.108 176.094 0.023 0.000 1.182 62 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 62 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 63 S N 0.682 116.411 115.700 0.049 0.000 2.532 63 S HA 0.783 5.253 4.470 -0.001 0.000 0.301 63 S C -0.920 173.740 174.600 0.101 0.000 1.083 63 S CA 0.072 58.333 58.200 0.101 0.000 1.025 63 S CB 1.965 65.259 63.200 0.157 0.000 1.056 63 S HN 0.729 nan 8.310 nan 0.000 0.494 64 E N 2.793 123.060 120.200 0.112 0.000 2.304 64 E HA 0.524 4.874 4.350 -0.001 0.000 0.277 64 E C -1.937 174.663 176.600 0.001 0.000 0.898 64 E CA -0.674 55.782 56.400 0.093 0.000 0.764 64 E CB 1.701 31.489 29.700 0.147 0.000 1.216 64 E HN 0.441 nan 8.360 nan 0.000 0.419 65 V N 4.522 124.414 119.914 -0.036 0.000 2.459 65 V HA 0.563 4.683 4.120 -0.001 0.000 0.295 65 V C -0.144 175.847 176.094 -0.172 0.000 1.029 65 V CA -0.664 61.515 62.300 -0.203 0.000 0.874 65 V CB 1.582 33.350 31.823 -0.091 0.000 0.985 65 V HN 0.629 nan 8.190 nan 0.000 0.438 66 R N 2.308 122.626 120.500 -0.303 0.000 2.637 66 R HA 0.763 5.102 4.340 -0.001 0.000 0.291 66 R C -0.755 175.435 176.300 -0.185 0.000 0.963 66 R CA -0.539 55.458 56.100 -0.172 0.000 0.901 66 R CB 2.099 32.327 30.300 -0.120 0.000 1.160 66 R HN 0.632 nan 8.270 nan 0.000 0.457 67 S N 1.759 117.438 115.700 -0.034 0.000 2.737 67 S HA 0.221 4.691 4.470 -0.001 0.000 0.269 67 S C -1.472 173.156 174.600 0.048 0.000 1.150 67 S CA -0.793 57.445 58.200 0.064 0.000 1.077 67 S CB 0.421 63.734 63.200 0.188 0.000 1.075 67 S HN 0.686 nan 8.310 nan 0.000 0.476 68 D N 2.317 122.739 120.400 0.036 0.000 2.650 68 D HA 0.395 5.034 4.640 -0.001 0.000 0.255 68 D C 1.031 177.348 176.300 0.029 0.000 1.135 68 D CA -0.885 53.130 54.000 0.026 0.000 1.099 68 D CB 0.425 41.234 40.800 0.014 0.000 1.273 68 D HN 0.345 nan 8.370 nan 0.000 0.628 69 R N -0.943 119.569 120.500 0.019 0.000 2.189 69 R HA -0.068 4.272 4.340 -0.001 0.000 0.223 69 R C 0.922 177.232 176.300 0.015 0.000 1.092 69 R CA 1.188 57.297 56.100 0.016 0.000 0.989 69 R CB 0.144 30.451 30.300 0.011 0.000 0.876 69 R HN 0.417 nan 8.270 nan 0.000 0.457 70 E N 0.369 120.578 120.200 0.016 0.000 2.251 70 E HA 0.027 4.376 4.350 -0.001 0.000 0.194 70 E C -0.054 176.559 176.600 0.021 0.000 0.964 70 E CA 0.707 57.116 56.400 0.014 0.000 0.868 70 E CB 0.547 30.253 29.700 0.009 0.000 0.828 70 E HN 0.406 nan 8.360 nan 0.000 0.481 71 K N -0.617 119.801 120.400 0.030 0.000 2.555 71 K HA 0.449 4.769 4.320 -0.001 0.000 0.279 71 K C -1.325 175.327 176.600 0.088 0.000 0.986 71 K CA -0.845 55.469 56.287 0.044 0.000 0.880 71 K CB 1.468 33.973 32.500 0.008 0.000 1.474 71 K HN -0.129 nan 8.250 nan 0.000 0.433 72 F N 1.171 121.073 119.950 -0.080 0.000 2.458 72 F HA 0.519 5.046 4.527 -0.000 0.000 0.336 72 F C -1.289 174.416 175.800 -0.158 0.000 1.114 72 F CA 0.029 57.965 58.000 -0.106 0.000 0.987 72 F CB 2.221 41.162 39.000 -0.099 0.000 1.130 72 F HN 0.584 nan 8.300 nan 0.000 0.458 73 T N 5.571 119.664 114.554 -0.769 0.000 2.886 73 T HA 0.595 4.945 4.350 -0.001 0.000 0.292 73 T C -1.295 172.808 174.700 -0.995 0.000 1.012 73 T CA -0.635 61.015 62.100 -0.750 0.000 0.982 73 T CB 1.734 70.249 68.868 -0.590 0.000 1.018 73 T HN 0.361 nan 8.240 nan 0.000 0.451 74 V N 3.554 122.934 119.914 -0.891 0.000 2.487 74 V HA 0.496 4.616 4.120 -0.001 0.000 0.298 74 V C -1.410 174.303 176.094 -0.635 0.000 1.028 74 V CA -0.904 60.934 62.300 -0.770 0.000 0.860 74 V CB 1.241 32.574 31.823 -0.817 0.000 0.991 74 V HN 0.815 nan 8.190 nan 0.000 0.427 75 Y N 5.178 125.364 120.300 -0.190 0.000 2.335 75 Y HA 0.770 5.320 4.550 -0.001 0.000 0.338 75 Y C -0.298 175.568 175.900 -0.057 0.000 0.977 75 Y CA -1.075 56.963 58.100 -0.104 0.000 1.114 75 Y CB 1.776 40.188 38.460 -0.081 0.000 1.182 75 Y HN 0.499 nan 8.280 nan 0.000 0.463 76 L N 3.954 125.249 121.223 0.121 0.000 2.476 76 L HA 0.437 4.776 4.340 -0.001 0.000 0.269 76 L C -1.165 175.738 176.870 0.055 0.000 0.965 76 L CA -0.697 54.193 54.840 0.084 0.000 0.845 76 L CB 1.611 43.731 42.059 0.101 0.000 1.259 76 L HN 0.611 nan 8.230 nan 0.000 0.403 77 D N 3.496 123.906 120.400 0.016 0.000 2.339 77 D HA 0.301 4.941 4.640 -0.001 0.000 0.256 77 D C 0.273 176.565 176.300 -0.014 0.000 1.214 77 D CA 0.223 54.219 54.000 -0.006 0.000 0.877 77 D CB 1.051 41.831 40.800 -0.034 0.000 1.111 77 D HN 0.379 nan 8.370 nan 0.000 0.478 78 V N 0.471 120.418 119.914 0.056 0.000 2.838 78 V HA 0.395 4.515 4.120 -0.001 0.000 0.363 78 V C 1.741 177.967 176.094 0.219 0.000 1.324 78 V CA 0.010 62.427 62.300 0.196 0.000 1.220 78 V CB -0.441 31.558 31.823 0.293 0.000 1.328 78 V HN 0.415 nan 8.190 nan 0.000 0.595 79 K N -0.465 119.938 120.400 0.005 0.000 2.211 79 K HA -0.187 4.133 4.320 -0.001 0.000 0.204 79 K C 1.744 178.289 176.600 -0.092 0.000 1.047 79 K CA 2.195 58.434 56.287 -0.080 0.000 0.935 79 K CB -1.139 31.241 32.500 -0.199 0.000 0.728 79 K HN 0.794 nan 8.250 nan 0.000 0.452 80 H N -1.412 117.628 119.070 -0.050 0.000 2.547 80 H HA 0.205 4.760 4.556 -0.001 0.000 0.272 80 H C -0.471 174.588 175.328 -0.449 0.000 0.989 80 H CA 0.004 55.868 56.048 -0.307 0.000 1.214 80 H CB -0.150 29.331 29.762 -0.468 0.000 1.389 80 H HN 0.438 nan 8.280 nan 0.000 0.577 81 F N 0.933 121.019 119.950 0.226 0.000 2.444 81 F HA 0.228 4.755 4.527 -0.000 0.000 0.342 81 F C 0.791 176.660 175.800 0.115 0.000 1.121 81 F CA -1.097 57.022 58.000 0.199 0.000 0.997 81 F CB 1.182 40.332 39.000 0.250 0.000 1.130 81 F HN -0.172 nan 8.300 nan 0.000 0.454 82 S N 2.882 118.721 115.700 0.232 0.000 2.593 82 S HA 0.248 4.718 4.470 -0.001 0.000 0.269 82 S C -1.976 172.720 174.600 0.160 0.000 1.334 82 S CA -0.997 57.290 58.200 0.146 0.000 1.015 82 S CB 1.204 64.459 63.200 0.092 0.000 0.912 82 S HN 0.385 nan 8.310 nan 0.000 0.541 83 P HA -0.154 nan 4.420 nan 0.000 0.217 83 P C 1.000 178.348 177.300 0.079 0.000 1.148 83 P CA 1.517 64.672 63.100 0.092 0.000 0.828 83 P CB -0.173 31.566 31.700 0.065 0.000 0.783 84 D N -0.530 119.915 120.400 0.076 0.000 2.348 84 D HA -0.130 4.509 4.640 -0.001 0.000 0.216 84 D C 1.034 177.376 176.300 0.069 0.000 0.970 84 D CA 0.731 54.767 54.000 0.061 0.000 0.889 84 D CB -0.364 40.468 40.800 0.053 0.000 0.912 84 D HN 0.294 nan 8.370 nan 0.000 0.524 85 E N -0.014 120.253 120.200 0.111 0.000 2.474 85 E HA 0.231 4.580 4.350 -0.001 0.000 0.195 85 E C 0.103 176.718 176.600 0.025 0.000 1.039 85 E CA -0.135 56.346 56.400 0.135 0.000 0.881 85 E CB 0.705 30.597 29.700 0.320 0.000 0.970 85 E HN 0.285 nan 8.360 nan 0.000 0.486 86 L N 0.357 121.584 121.223 0.007 0.000 2.334 86 L HA 0.423 4.763 4.340 -0.001 0.000 0.276 86 L C -0.234 176.598 176.870 -0.064 0.000 1.014 86 L CA -0.770 54.024 54.840 -0.077 0.000 0.815 86 L CB 2.030 44.095 42.059 0.010 0.000 1.268 86 L HN -0.155 nan 8.230 nan 0.000 0.428 87 S N 2.018 117.651 115.700 -0.111 0.000 2.557 87 S HA 0.785 5.255 4.470 -0.001 0.000 0.291 87 S C -1.180 173.397 174.600 -0.039 0.000 1.116 87 S CA -0.502 57.661 58.200 -0.062 0.000 0.992 87 S CB 1.661 64.817 63.200 -0.073 0.000 1.028 87 S HN 0.268 nan 8.310 nan 0.000 0.484 88 V N 5.291 125.207 119.914 0.003 0.000 2.531 88 V HA 0.624 4.744 4.120 -0.001 0.000 0.301 88 V C -0.505 175.612 176.094 0.038 0.000 1.034 88 V CA -0.685 61.636 62.300 0.035 0.000 0.865 88 V CB 1.793 33.644 31.823 0.047 0.000 0.995 88 V HN 0.888 nan 8.190 nan 0.000 0.424 89 K N 2.822 123.255 120.400 0.054 0.000 2.477 89 K HA 0.764 5.084 4.320 -0.001 0.000 0.255 89 K C -1.618 175.023 176.600 0.070 0.000 0.952 89 K CA -0.891 55.426 56.287 0.050 0.000 0.826 89 K CB 3.059 35.583 32.500 0.039 0.000 1.331 89 K HN 0.363 nan 8.250 nan 0.000 0.437 90 V N 1.824 121.772 119.914 0.057 0.000 2.370 90 V HA 0.357 4.477 4.120 -0.001 0.000 0.279 90 V C -0.635 175.496 176.094 0.061 0.000 1.029 90 V CA -0.281 62.059 62.300 0.066 0.000 0.870 90 V CB 1.494 33.343 31.823 0.043 0.000 0.984 90 V HN 0.760 nan 8.190 nan 0.000 0.451 91 T N 3.493 118.097 114.554 0.083 0.000 2.949 91 T HA 0.307 4.656 4.350 -0.001 0.000 0.300 91 T C -0.547 174.204 174.700 0.086 0.000 0.988 91 T CA -0.426 61.711 62.100 0.061 0.000 0.993 91 T CB 0.777 69.667 68.868 0.037 0.000 0.984 91 T HN 0.766 nan 8.240 nan 0.000 0.442 92 D N 3.599 124.038 120.400 0.065 0.000 2.697 92 D HA -0.150 4.490 4.640 -0.001 0.000 0.235 92 D C 0.285 176.691 176.300 0.177 0.000 1.167 92 D CA 1.208 55.257 54.000 0.080 0.000 0.656 92 D CB -0.794 40.028 40.800 0.037 0.000 1.025 92 D HN 0.842 nan 8.370 nan 0.000 0.419 93 D N -2.718 117.761 120.400 0.131 0.000 3.076 93 D HA -0.269 4.371 4.640 -0.001 0.000 0.218 93 D C -0.096 176.260 176.300 0.093 0.000 1.156 93 D CA 1.048 55.099 54.000 0.084 0.000 0.921 93 D CB -1.401 39.426 40.800 0.045 0.000 1.113 93 D HN 0.482 nan 8.370 nan 0.000 0.418 94 Y N -0.651 119.648 120.300 -0.002 0.000 2.549 94 Y HA 0.545 5.094 4.550 -0.001 0.000 0.339 94 Y C 0.581 176.516 175.900 0.058 0.000 1.053 94 Y CA -0.959 57.158 58.100 0.029 0.000 1.105 94 Y CB 1.628 40.110 38.460 0.038 0.000 1.258 94 Y HN -0.280 nan 8.280 nan 0.000 0.478 95 V N 2.610 122.679 119.914 0.258 0.000 2.439 95 V HA 0.297 4.417 4.120 -0.001 0.000 0.282 95 V C -0.506 175.767 176.094 0.299 0.000 1.039 95 V CA -0.779 61.667 62.300 0.244 0.000 0.913 95 V CB 1.193 33.162 31.823 0.244 0.000 0.983 95 V HN 0.690 nan 8.190 nan 0.000 0.460 96 E N 5.152 125.478 120.200 0.209 0.000 2.165 96 E HA 0.549 4.899 4.350 -0.001 0.000 0.266 96 E C -1.174 175.517 176.600 0.151 0.000 0.889 96 E CA -0.471 56.036 56.400 0.179 0.000 0.756 96 E CB 2.439 32.209 29.700 0.116 0.000 1.131 96 E HN 0.528 nan 8.360 nan 0.000 0.411 97 I N 2.669 123.346 120.570 0.178 0.000 2.378 97 I HA 0.226 4.396 4.170 -0.001 0.000 0.291 97 I C -0.208 175.836 176.117 -0.122 0.000 0.992 97 I CA -0.588 60.779 61.300 0.112 0.000 1.154 97 I CB 1.680 39.856 38.000 0.294 0.000 1.315 97 I HN 0.369 nan 8.210 nan 0.000 0.448 98 Q N 4.802 124.376 119.800 -0.376 0.000 2.353 98 Q HA 0.704 5.044 4.340 -0.001 0.000 0.268 98 Q C -1.042 174.269 176.000 -1.148 0.000 1.045 98 Q CA -0.728 54.555 55.803 -0.867 0.000 0.811 98 Q CB 2.547 30.963 28.738 -0.536 0.000 1.305 98 Q HN 0.853 nan 8.270 nan 0.000 0.447 99 G N 2.814 110.454 108.800 -1.934 0.000 2.513 99 G HA2 0.534 4.493 3.960 -0.001 0.000 0.317 99 G HA3 0.534 4.493 3.960 -0.001 0.000 0.317 99 G C -1.718 172.546 174.900 -1.060 0.000 1.277 99 G CA -0.471 43.625 45.100 -1.673 0.000 0.955 99 G HN 0.517 nan 8.290 nan 0.000 0.484 100 K N 1.128 121.293 120.400 -0.390 0.000 2.565 100 K HA 0.461 4.780 4.320 -0.001 0.000 0.251 100 K C -1.557 175.216 176.600 0.287 0.000 0.956 100 K CA -0.840 55.444 56.287 -0.005 0.000 0.809 100 K CB 1.606 34.043 32.500 -0.105 0.000 1.267 100 K HN 0.925 nan 8.250 nan 0.000 0.438 101 H N 0.640 119.902 119.070 0.320 0.000 2.768 101 H HA 0.638 5.194 4.556 -0.001 0.000 0.371 101 H C 0.043 175.434 175.328 0.104 0.000 1.151 101 H CA -0.733 55.424 56.048 0.182 0.000 1.165 101 H CB 1.603 31.448 29.762 0.139 0.000 1.722 101 H HN 0.620 nan 8.280 nan 0.000 0.543 102 G N 0.391 109.349 108.800 0.264 0.000 2.553 102 G HA2 0.161 4.120 3.960 -0.001 0.000 0.278 102 G HA3 0.161 4.120 3.960 -0.001 0.000 0.278 102 G C -0.584 174.464 174.900 0.246 0.000 1.349 102 G CA -0.830 44.374 45.100 0.172 0.000 1.037 102 G HN 0.858 nan 8.290 nan 0.000 0.508 103 E N -0.237 120.048 120.200 0.142 0.000 2.415 103 E HA 0.156 4.506 4.350 -0.001 0.000 0.260 103 E C 0.317 177.024 176.600 0.178 0.000 1.016 103 E CA 0.236 56.727 56.400 0.152 0.000 0.924 103 E CB 0.258 29.992 29.700 0.058 0.000 0.961 103 E HN 0.274 nan 8.360 nan 0.000 0.459 104 R N 3.054 123.669 120.500 0.191 0.000 2.720 104 R HA 0.212 4.551 4.340 -0.001 0.000 0.272 104 R C -0.353 176.037 176.300 0.150 0.000 0.991 104 R CA -0.841 55.324 56.100 0.108 0.000 1.010 104 R CB 1.314 31.585 30.300 -0.048 0.000 1.141 104 R HN 0.555 nan 8.270 nan 0.000 0.494 105 Q N 2.183 122.016 119.800 0.054 0.000 2.288 105 Q HA 0.085 4.425 4.340 -0.001 0.000 0.254 105 Q C -1.065 174.830 176.000 -0.175 0.000 0.932 105 Q CA -0.263 55.450 55.803 -0.149 0.000 0.902 105 Q CB 1.042 29.696 28.738 -0.141 0.000 1.203 105 Q HN 0.645 nan 8.270 nan 0.000 0.415 106 D N 1.859 122.110 120.400 -0.249 0.000 2.727 106 D HA 0.169 4.809 4.640 -0.001 0.000 0.264 106 D C -0.151 175.979 176.300 -0.284 0.000 1.101 106 D CA -0.464 53.406 54.000 -0.216 0.000 1.122 106 D CB 0.286 40.987 40.800 -0.164 0.000 1.390 106 D HN 0.441 nan 8.370 nan 0.000 0.606 107 D N -1.478 118.699 120.400 -0.370 0.000 2.264 107 D HA -0.078 4.562 4.640 -0.001 0.000 0.208 107 D C 0.786 176.839 176.300 -0.411 0.000 0.966 107 D CA 1.258 54.988 54.000 -0.451 0.000 0.864 107 D CB -0.135 40.305 40.800 -0.600 0.000 0.933 107 D HN 0.515 nan 8.370 nan 0.000 0.499 108 H N -1.881 117.123 119.070 -0.111 0.000 2.893 108 H HA 0.447 5.003 4.556 -0.001 0.000 0.270 108 H C 1.227 176.487 175.328 -0.113 0.000 1.095 108 H CA -0.020 55.975 56.048 -0.088 0.000 1.186 108 H CB 1.557 31.287 29.762 -0.052 0.000 1.562 108 H HN 0.130 nan 8.280 nan 0.000 0.536 109 G N -0.320 108.393 108.800 -0.145 0.000 2.458 109 G HA2 0.033 3.993 3.960 -0.001 0.000 0.066 109 G HA3 0.033 3.993 3.960 -0.001 0.000 0.066 109 G C -1.842 172.707 174.900 -0.586 0.000 0.986 109 G CA -0.805 44.142 45.100 -0.254 0.000 1.131 109 G HN 0.090 nan 8.290 nan 0.000 0.453 110 Y N -0.751 119.564 120.300 0.024 0.000 2.581 110 Y HA 0.823 5.372 4.550 -0.001 0.000 0.345 110 Y C -0.535 175.379 175.900 0.024 0.000 1.036 110 Y CA -0.838 57.272 58.100 0.018 0.000 1.042 110 Y CB 2.532 41.004 38.460 0.020 0.000 1.289 110 Y HN 0.693 nan 8.280 nan 0.000 0.471 111 I N 1.620 122.309 120.570 0.198 0.000 2.722 111 I HA 0.661 4.831 4.170 -0.001 0.000 0.292 111 I C -1.235 174.997 176.117 0.192 0.000 1.267 111 I CA -0.333 61.048 61.300 0.136 0.000 1.036 111 I CB 1.842 39.882 38.000 0.066 0.000 1.281 111 I HN 0.591 nan 8.210 nan 0.000 0.423 112 S N 6.871 122.630 115.700 0.097 0.000 2.568 112 S HA 0.913 5.383 4.470 -0.001 0.000 0.293 112 S C -0.748 173.720 174.600 -0.220 0.000 1.089 112 S CA -0.860 57.320 58.200 -0.033 0.000 0.945 112 S CB 2.333 65.530 63.200 -0.004 0.000 1.077 112 S HN 0.749 nan 8.310 nan 0.000 0.485 113 R N 0.184 120.339 120.500 -0.576 0.000 2.740 113 R HA 0.676 5.016 4.340 -0.001 0.000 0.273 113 R C -1.558 174.722 176.300 -0.033 0.000 0.998 113 R CA -0.741 55.219 56.100 -0.233 0.000 0.900 113 R CB 2.249 32.447 30.300 -0.169 0.000 1.223 113 R HN 0.881 nan 8.270 nan 0.000 0.466 114 E N 2.139 122.413 120.200 0.122 0.000 2.335 114 E HA 0.397 4.747 4.350 -0.001 0.000 0.280 114 E C -1.760 174.897 176.600 0.095 0.000 0.918 114 E CA -0.676 55.749 56.400 0.042 0.000 0.765 114 E CB 1.516 31.206 29.700 -0.018 0.000 1.218 114 E HN 0.407 nan 8.360 nan 0.000 0.425 115 F N 1.243 121.061 119.950 -0.220 0.000 2.613 115 F HA 0.659 5.186 4.527 -0.001 0.000 0.314 115 F C -1.437 174.108 175.800 -0.426 0.000 1.075 115 F CA -0.748 57.147 58.000 -0.175 0.000 0.945 115 F CB 1.764 40.721 39.000 -0.072 0.000 1.310 115 F HN 0.349 nan 8.300 nan 0.000 0.467 116 H N 1.871 121.010 119.070 0.114 0.000 2.924 116 H HA 0.411 4.967 4.556 -0.000 0.000 0.333 116 H C -1.325 174.104 175.328 0.167 0.000 0.979 116 H CA -0.679 55.376 56.048 0.010 0.000 1.326 116 H CB 2.249 31.985 29.762 -0.043 0.000 1.600 116 H HN 0.721 nan 8.280 nan 0.000 0.520 117 R N 2.555 123.233 120.500 0.296 0.000 2.480 117 R HA 0.452 4.792 4.340 -0.001 0.000 0.306 117 R C -0.735 175.592 176.300 0.045 0.000 0.958 117 R CA -0.640 55.546 56.100 0.144 0.000 0.861 117 R CB 1.440 31.842 30.300 0.170 0.000 1.171 117 R HN 0.565 nan 8.270 nan 0.000 0.445 118 R N 2.979 123.427 120.500 -0.085 0.000 2.589 118 R HA 0.386 4.726 4.340 -0.001 0.000 0.293 118 R C -1.316 174.902 176.300 -0.136 0.000 0.963 118 R CA -0.645 55.470 56.100 0.025 0.000 0.905 118 R CB 1.704 32.071 30.300 0.111 0.000 1.144 118 R HN 0.500 nan 8.270 nan 0.000 0.459 119 Y N 0.616 121.065 120.300 0.247 0.000 2.391 119 Y HA 0.357 4.907 4.550 -0.001 0.000 0.341 119 Y C 0.122 175.989 175.900 -0.055 0.000 0.965 119 Y CA -0.979 57.218 58.100 0.162 0.000 1.067 119 Y CB 1.752 40.339 38.460 0.211 0.000 1.199 119 Y HN 0.315 nan 8.280 nan 0.000 0.450 120 R N 3.698 124.087 120.500 -0.184 0.000 2.347 120 R HA 0.406 4.746 4.340 -0.001 0.000 0.304 120 R C -1.184 174.812 176.300 -0.507 0.000 1.072 120 R CA -0.281 55.320 56.100 -0.831 0.000 0.980 120 R CB 0.356 30.206 30.300 -0.749 0.000 0.986 120 R HN 0.767 nan 8.270 nan 0.000 0.448 121 L N 7.133 128.021 121.223 -0.558 0.000 2.349 121 L HA 0.336 4.675 4.340 -0.001 0.000 0.275 121 L C -1.792 174.783 176.870 -0.492 0.000 1.115 121 L CA -2.169 52.298 54.840 -0.621 0.000 0.820 121 L CB 1.153 42.955 42.059 -0.429 0.000 1.135 121 L HN 0.536 nan 8.230 nan 0.000 0.445 122 P HA -0.017 nan 4.420 nan 0.000 0.267 122 P C 0.518 177.686 177.300 -0.220 0.000 1.200 122 P CA -0.092 62.830 63.100 -0.296 0.000 0.772 122 P CB 0.646 32.197 31.700 -0.249 0.000 0.855 123 S N 1.288 116.903 115.700 -0.141 0.000 2.442 123 S HA -0.174 4.296 4.470 -0.001 0.000 0.236 123 S C 1.147 175.696 174.600 -0.086 0.000 1.007 123 S CA 1.173 59.312 58.200 -0.102 0.000 0.965 123 S CB -0.916 62.244 63.200 -0.067 0.000 0.773 123 S HN 0.592 nan 8.310 nan 0.000 0.504 124 N N 0.959 119.608 118.700 -0.084 0.000 2.270 124 N HA 0.120 4.860 4.740 -0.001 0.000 0.198 124 N C -0.207 175.266 175.510 -0.062 0.000 1.117 124 N CA -0.224 52.790 53.050 -0.059 0.000 0.845 124 N CB -0.404 38.060 38.487 -0.039 0.000 0.980 124 N HN 0.287 nan 8.380 nan 0.000 0.486 125 V N 1.596 121.450 119.914 -0.100 0.000 2.555 125 V HA -0.001 4.118 4.120 -0.001 0.000 0.286 125 V C 0.276 176.334 176.094 -0.061 0.000 1.044 125 V CA -0.484 61.764 62.300 -0.086 0.000 1.026 125 V CB 0.844 32.571 31.823 -0.161 0.000 0.981 125 V HN 0.212 nan 8.190 nan 0.000 0.480 126 D N 4.344 124.725 120.400 -0.032 0.000 2.348 126 D HA 0.070 4.710 4.640 -0.001 0.000 0.259 126 D C 1.138 177.427 176.300 -0.018 0.000 1.296 126 D CA 0.272 54.259 54.000 -0.021 0.000 0.931 126 D CB 1.040 41.833 40.800 -0.010 0.000 1.067 126 D HN 0.610 nan 8.370 nan 0.000 0.503 127 Q N 1.534 121.320 119.800 -0.023 0.000 2.135 127 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 127 Q C 1.991 177.990 176.000 -0.002 0.000 0.981 127 Q CA 1.668 57.462 55.803 -0.015 0.000 0.856 127 Q CB -0.027 28.702 28.738 -0.015 0.000 0.902 127 Q HN 0.602 nan 8.270 nan 0.000 0.425 128 S N -0.166 115.533 115.700 -0.002 0.000 2.474 128 S HA -0.009 4.460 4.470 -0.001 0.000 0.235 128 S C 1.735 176.337 174.600 0.004 0.000 0.997 128 S CA 0.778 58.979 58.200 0.002 0.000 0.949 128 S CB 0.061 63.262 63.200 0.001 0.000 0.766 128 S HN 0.352 nan 8.310 nan 0.000 0.517 129 A N 0.456 123.277 122.820 0.003 0.000 2.348 129 A HA 0.505 4.824 4.320 -0.001 0.000 0.224 129 A C 0.659 178.248 177.584 0.009 0.000 1.227 129 A CA -0.537 51.503 52.037 0.005 0.000 0.885 129 A CB -0.300 18.702 19.000 0.003 0.000 0.933 129 A HN 0.548 nan 8.150 nan 0.000 0.506 130 I N 2.345 122.922 120.570 0.012 0.000 2.683 130 I HA 0.080 4.250 4.170 -0.001 0.000 0.286 130 I C 0.877 177.001 176.117 0.013 0.000 1.175 130 I CA 0.474 61.785 61.300 0.018 0.000 1.429 130 I CB 0.878 38.895 38.000 0.027 0.000 1.371 130 I HN 0.369 nan 8.210 nan 0.000 0.569 131 T N 2.556 117.114 114.554 0.007 0.000 2.930 131 T HA 0.667 5.016 4.350 -0.001 0.000 0.290 131 T C -0.782 173.918 174.700 -0.000 0.000 1.052 131 T CA -0.751 61.352 62.100 0.005 0.000 1.017 131 T CB 1.806 70.675 68.868 0.003 0.000 1.137 131 T HN 0.582 nan 8.240 nan 0.000 0.511 132 C N 2.247 121.550 119.300 0.006 0.000 2.516 132 C HA 0.847 5.307 4.460 -0.001 0.000 0.338 132 C C 0.263 175.263 174.990 0.017 0.000 1.132 132 C CA -0.623 58.399 59.018 0.007 0.000 1.310 132 C CB 0.794 28.545 27.740 0.018 0.000 1.898 132 C HN 1.248 nan 8.230 nan 0.000 0.452 133 T N 0.711 115.277 114.554 0.020 0.000 2.916 133 T HA 0.836 5.186 4.350 -0.001 0.000 0.292 133 T C -1.143 173.582 174.700 0.042 0.000 1.055 133 T CA -0.720 61.398 62.100 0.030 0.000 1.009 133 T CB 1.769 70.653 68.868 0.028 0.000 1.118 133 T HN 0.501 nan 8.240 nan 0.000 0.497 134 L N 2.384 123.633 121.223 0.044 0.000 2.406 134 L HA 0.658 4.998 4.340 -0.001 0.000 0.272 134 L C 0.195 177.091 176.870 0.044 0.000 0.980 134 L CA -0.236 54.636 54.840 0.053 0.000 0.831 134 L CB 1.995 44.092 42.059 0.063 0.000 1.253 134 L HN 1.071 nan 8.230 nan 0.000 0.406 135 S N 3.580 119.304 115.700 0.041 0.000 2.614 135 S HA 0.560 5.030 4.470 -0.001 0.000 0.265 135 S C 1.375 175.990 174.600 0.024 0.000 1.303 135 S CA -0.030 58.186 58.200 0.027 0.000 1.000 135 S CB 1.344 64.555 63.200 0.018 0.000 0.935 135 S HN 0.990 nan 8.310 nan 0.000 0.551 136 A N 0.849 123.678 122.820 0.015 0.000 1.978 136 A HA -0.085 4.234 4.320 -0.001 0.000 0.220 136 A C 1.564 179.152 177.584 0.008 0.000 1.170 136 A CA 1.676 53.720 52.037 0.012 0.000 0.636 136 A CB -0.865 18.138 19.000 0.006 0.000 0.810 136 A HN 0.861 nan 8.150 nan 0.000 0.448 137 D N -1.453 118.948 120.400 0.002 0.000 2.349 137 D HA 0.248 4.888 4.640 -0.001 0.000 0.224 137 D C 1.282 177.578 176.300 -0.006 0.000 1.029 137 D CA 1.129 55.124 54.000 -0.008 0.000 0.879 137 D CB 0.093 40.883 40.800 -0.017 0.000 0.906 137 D HN 0.622 nan 8.370 nan 0.000 0.528 138 G N 0.889 109.698 108.800 0.015 0.000 2.131 138 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.201 138 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.201 138 G C -0.113 174.811 174.900 0.040 0.000 1.000 138 G CA -0.133 44.986 45.100 0.033 0.000 0.680 138 G HN 0.285 nan 8.290 nan 0.000 0.514 139 L N 1.083 122.326 121.223 0.033 0.000 2.265 139 L HA 0.789 5.128 4.340 -0.001 0.000 0.288 139 L C 0.363 177.277 176.870 0.073 0.000 1.058 139 L CA -0.904 53.963 54.840 0.045 0.000 0.809 139 L CB 1.214 43.286 42.059 0.023 0.000 1.179 139 L HN 0.272 nan 8.230 nan 0.000 0.429 140 L N 4.897 126.173 121.223 0.088 0.000 2.292 140 L HA 0.527 4.866 4.340 -0.001 0.000 0.284 140 L C -0.600 176.320 176.870 0.085 0.000 1.065 140 L CA -0.023 54.867 54.840 0.084 0.000 0.806 140 L CB 1.131 43.245 42.059 0.092 0.000 1.175 140 L HN 0.672 nan 8.230 nan 0.000 0.431 141 T N 6.422 121.010 114.554 0.056 0.000 2.815 141 T HA 0.394 4.744 4.350 -0.001 0.000 0.289 141 T C -0.671 173.981 174.700 -0.080 0.000 1.000 141 T CA -0.265 61.836 62.100 0.001 0.000 0.958 141 T CB 1.192 70.114 68.868 0.090 0.000 0.944 141 T HN 0.485 nan 8.240 nan 0.000 0.442 142 L N 3.368 124.480 121.223 -0.185 0.000 2.307 142 L HA 0.811 5.150 4.340 -0.001 0.000 0.284 142 L C -0.880 175.872 176.870 -0.197 0.000 1.023 142 L CA -0.386 54.363 54.840 -0.151 0.000 0.810 142 L CB 0.826 42.796 42.059 -0.149 0.000 1.231 142 L HN 0.779 nan 8.230 nan 0.000 0.423 143 C N 3.760 123.000 119.300 -0.099 0.000 2.547 143 C HA 0.918 5.378 4.460 -0.001 0.000 0.313 143 C C 0.077 175.067 174.990 -0.001 0.000 1.191 143 C CA -0.216 58.752 59.018 -0.083 0.000 1.474 143 C CB 0.786 28.479 27.740 -0.078 0.000 2.081 143 C HN 0.979 nan 8.230 nan 0.000 0.476 144 G N 6.132 114.961 108.800 0.050 0.000 2.723 144 G HA2 0.661 4.621 3.960 -0.001 0.000 0.295 144 G HA3 0.661 4.621 3.960 -0.001 0.000 0.295 144 G C -3.169 171.766 174.900 0.058 0.000 1.464 144 G CA -0.803 44.338 45.100 0.068 0.000 1.012 144 G HN 0.602 nan 8.290 nan 0.000 0.522 145 P HA 0.259 nan 4.420 nan 0.000 0.274 145 P C -0.596 176.713 177.300 0.016 0.000 1.231 145 P CA -0.193 62.919 63.100 0.020 0.000 0.790 145 P CB 1.726 33.432 31.700 0.010 0.000 0.951 146 K N 0.560 120.968 120.400 0.014 0.000 2.123 146 K HA 0.603 4.923 4.320 -0.001 0.000 0.259 146 K C 0.168 176.766 176.600 -0.003 0.000 0.960 146 K CA -0.436 55.852 56.287 0.002 0.000 0.872 146 K CB 1.387 33.891 32.500 0.006 0.000 1.079 146 K HN 0.395 nan 8.250 nan 0.000 0.440 147 T N -0.868 113.681 114.554 -0.010 0.000 2.883 147 T HA 0.145 4.495 4.350 -0.001 0.000 0.301 147 T C 0.743 175.437 174.700 -0.011 0.000 1.158 147 T CA -0.596 61.499 62.100 -0.008 0.000 1.007 147 T CB 1.385 70.248 68.868 -0.008 0.000 1.186 147 T HN 0.591 nan 8.240 nan 0.000 0.499 148 S N 1.451 117.146 115.700 -0.008 0.000 2.501 148 S HA 0.284 4.753 4.470 -0.001 0.000 0.220 148 S C 1.180 175.774 174.600 -0.010 0.000 0.997 148 S CA 0.256 58.451 58.200 -0.009 0.000 0.919 148 S CB -0.376 62.820 63.200 -0.006 0.000 0.778 148 S HN 0.989 nan 8.310 nan 0.000 0.523 149 G N 1.430 110.225 108.800 -0.010 0.000 2.406 149 G HA2 0.503 4.463 3.960 -0.001 0.000 0.251 149 G HA3 0.503 4.463 3.960 -0.001 0.000 0.251 149 G C 0.081 174.974 174.900 -0.011 0.000 1.271 149 G CA -0.141 44.953 45.100 -0.009 0.000 0.859 149 G HN 0.890 nan 8.290 nan 0.000 0.540 150 I N 1.541 122.105 120.570 -0.010 0.000 2.662 150 I HA 0.247 4.417 4.170 -0.001 0.000 0.285 150 I C 1.122 177.232 176.117 -0.011 0.000 1.161 150 I CA 0.337 61.630 61.300 -0.011 0.000 1.415 150 I CB -0.816 37.178 38.000 -0.009 0.000 1.385 150 I HN 0.840 nan 8.210 nan 0.000 0.552 151 D N 2.352 122.743 120.400 -0.014 0.000 3.012 151 D HA -0.153 4.486 4.640 -0.001 0.000 0.222 151 D C 0.664 176.956 176.300 -0.012 0.000 1.167 151 D CA 1.323 55.315 54.000 -0.014 0.000 0.854 151 D CB -1.445 39.350 40.800 -0.010 0.000 1.107 151 D HN 1.707 nan 8.370 nan 0.000 0.421 152 A N -0.074 122.738 122.820 -0.013 0.000 2.522 152 A HA 0.451 4.770 4.320 -0.001 0.000 0.256 152 A C 1.762 179.339 177.584 -0.012 0.000 1.086 152 A CA 1.232 53.262 52.037 -0.011 0.000 0.763 152 A CB 0.137 19.131 19.000 -0.011 0.000 1.024 152 A HN 1.079 nan 8.150 nan 0.000 0.502 153 G N 1.781 110.576 108.800 -0.009 0.000 2.155 153 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 153 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 153 G C 0.433 175.328 174.900 -0.008 0.000 0.983 153 G CA 0.700 45.796 45.100 -0.008 0.000 0.676 153 G HN 1.084 nan 8.290 nan 0.000 0.528 154 R N 0.329 120.823 120.500 -0.009 0.000 2.543 154 R HA 0.544 4.883 4.340 -0.001 0.000 0.277 154 R C 0.618 176.916 176.300 -0.003 0.000 1.074 154 R CA 1.040 57.135 56.100 -0.009 0.000 1.076 154 R CB 0.405 30.699 30.300 -0.010 0.000 0.993 154 R HN 1.308 nan 8.270 nan 0.000 0.459 155 G N 2.806 111.607 108.800 0.001 0.000 2.322 155 G HA2 0.007 3.967 3.960 -0.001 0.000 0.289 155 G HA3 0.007 3.967 3.960 -0.001 0.000 0.289 155 G C -1.746 173.160 174.900 0.010 0.000 1.687 155 G CA -1.001 44.102 45.100 0.005 0.000 0.944 155 G HN 0.578 nan 8.290 nan 0.000 0.718 156 D N 0.591 120.998 120.400 0.013 0.000 2.423 156 D HA 0.545 5.184 4.640 -0.001 0.000 0.238 156 D C 1.030 177.339 176.300 0.015 0.000 1.142 156 D CA 0.656 54.666 54.000 0.018 0.000 0.884 156 D CB 0.630 41.440 40.800 0.016 0.000 1.199 156 D HN 0.770 nan 8.370 nan 0.000 0.438 157 R N -1.142 119.369 120.500 0.019 0.000 2.712 157 R HA 0.590 4.929 4.340 -0.001 0.000 0.272 157 R C -1.455 174.857 176.300 0.020 0.000 1.032 157 R CA -0.978 55.131 56.100 0.016 0.000 0.874 157 R CB 0.649 30.957 30.300 0.014 0.000 1.256 157 R HN 0.167 nan 8.270 nan 0.000 0.468 158 T N 1.926 116.490 114.554 0.017 0.000 2.771 158 T HA 0.480 4.829 4.350 -0.001 0.000 0.281 158 T C -0.062 174.649 174.700 0.018 0.000 0.982 158 T CA -0.543 61.568 62.100 0.017 0.000 0.978 158 T CB 0.639 69.515 68.868 0.013 0.000 0.930 158 T HN 0.323 nan 8.240 nan 0.000 0.447 159 I N 5.576 126.159 120.570 0.022 0.000 2.307 159 I HA 0.292 4.461 4.170 -0.001 0.000 0.289 159 I C -2.174 173.955 176.117 0.020 0.000 1.021 159 I CA -2.469 58.844 61.300 0.021 0.000 1.224 159 I CB 1.284 39.300 38.000 0.026 0.000 1.376 159 I HN 0.299 nan 8.210 nan 0.000 0.470 160 P HA 0.036 nan 4.420 nan 0.000 0.268 160 P C -0.488 176.825 177.300 0.022 0.000 1.204 160 P CA -0.136 62.974 63.100 0.018 0.000 0.768 160 P CB 0.580 32.289 31.700 0.016 0.000 0.842 161 V N 4.578 124.507 119.914 0.025 0.000 2.389 161 V HA 0.119 4.238 4.120 -0.001 0.000 0.264 161 V C 0.557 176.669 176.094 0.031 0.000 1.049 161 V CA 0.231 62.550 62.300 0.032 0.000 0.932 161 V CB 0.389 32.236 31.823 0.040 0.000 1.011 161 V HN 0.533 nan 8.190 nan 0.000 0.475 162 T N 6.532 121.102 114.554 0.028 0.000 2.806 162 T HA 0.384 4.733 4.350 -0.001 0.000 0.290 162 T C 0.329 175.046 174.700 0.028 0.000 0.966 162 T CA -0.533 61.582 62.100 0.025 0.000 1.060 162 T CB 0.561 69.441 68.868 0.020 0.000 0.927 162 T HN 0.552 nan 8.240 nan 0.000 0.485 163 R N 2.361 122.878 120.500 0.027 0.000 2.442 163 R HA 0.122 4.462 4.340 -0.001 0.000 0.291 163 R C 1.132 177.446 176.300 0.023 0.000 1.069 163 R CA -0.117 55.999 56.100 0.027 0.000 1.022 163 R CB 0.786 31.102 30.300 0.025 0.000 0.976 163 R HN 0.765 nan 8.270 nan 0.000 0.443 164 E N 1.526 121.739 120.200 0.023 0.000 2.122 164 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 164 E C -0.344 176.265 176.600 0.015 0.000 0.977 164 E CA 0.475 56.887 56.400 0.019 0.000 0.820 164 E CB 0.229 29.942 29.700 0.021 0.000 0.770 164 E HN 0.584 nan 8.360 nan 0.000 0.462 165 D N 0.000 120.409 120.400 0.014 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 165 D CA 0.000 54.007 54.000 0.011 0.000 0.868 165 D CB 0.000 40.806 40.800 0.010 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683