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 3n4r_1_C DATA FIRST_RESID 68 DATA SEQUENCE AENSEVIKDL YEYLCNVRVH KSYEDXSGLW FDISQGTHXX XXXXXXSIXD DATA SEQUENCE YKLGFVKXXX XXTEVIYAPV LKQRSTEELY SLQSKLPEYX FETLSFPLSS DATA SEQUENCE LNQFYNKIAK SL 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 68 A HA 0.000 nan 4.320 nan 0.000 0.244 68 A C 0.000 177.592 177.584 0.014 0.000 1.274 68 A CA 0.000 52.043 52.037 0.011 0.000 0.836 68 A CB 0.000 19.006 19.000 0.011 0.000 0.831 69 E N 0.759 120.967 120.200 0.014 0.000 2.333 69 E HA -0.187 4.165 4.350 0.004 0.000 0.198 69 E C 1.384 177.994 176.600 0.018 0.000 1.007 69 E CA 1.142 57.553 56.400 0.017 0.000 0.845 69 E CB -0.148 29.561 29.700 0.016 0.000 0.766 69 E HN 0.529 nan 8.360 nan 0.000 0.507 70 N N 0.224 118.933 118.700 0.014 0.000 2.043 70 N HA -0.127 4.615 4.740 0.004 0.000 0.193 70 N C 1.856 177.379 175.510 0.021 0.000 1.037 70 N CA 1.583 54.641 53.050 0.014 0.000 0.851 70 N CB -0.345 38.148 38.487 0.010 0.000 1.027 70 N HN 0.056 nan 8.380 nan 0.000 0.422 71 S N 1.115 116.827 115.700 0.021 0.000 2.423 71 S HA -0.034 4.438 4.470 0.004 0.000 0.231 71 S C 1.607 176.229 174.600 0.037 0.000 1.014 71 S CA 0.692 58.909 58.200 0.029 0.000 0.965 71 S CB 0.022 63.233 63.200 0.017 0.000 0.785 71 S HN 0.300 nan 8.310 nan 0.000 0.495 72 E N 0.836 121.055 120.200 0.031 0.000 2.072 72 E HA -0.047 4.305 4.350 0.004 0.000 0.191 72 E C 2.251 178.878 176.600 0.045 0.000 0.985 72 E CA 0.675 57.096 56.400 0.035 0.000 0.801 72 E CB -0.660 29.058 29.700 0.030 0.000 0.750 72 E HN 0.360 nan 8.360 nan 0.000 0.452 73 V N 1.160 121.098 119.914 0.040 0.000 2.453 73 V HA -0.156 3.966 4.120 0.004 0.000 0.247 73 V C 2.193 178.314 176.094 0.045 0.000 1.048 73 V CA 0.918 63.242 62.300 0.040 0.000 1.049 73 V CB -0.232 31.604 31.823 0.023 0.000 0.672 73 V HN 0.167 nan 8.190 nan 0.000 0.457 74 I N -0.182 120.418 120.570 0.049 0.000 2.226 74 I HA -0.273 3.899 4.170 0.004 0.000 0.245 74 I C 2.537 178.752 176.117 0.163 0.000 1.100 74 I CA 2.007 63.348 61.300 0.068 0.000 1.374 74 I CB -0.384 37.672 38.000 0.094 0.000 1.057 74 I HN 0.295 nan 8.210 nan 0.000 0.413 75 K N 0.812 121.299 120.400 0.146 0.000 2.026 75 K HA -0.210 4.113 4.320 0.004 0.000 0.208 75 K C 1.644 178.322 176.600 0.130 0.000 1.048 75 K CA 1.794 58.167 56.287 0.144 0.000 0.929 75 K CB 0.022 32.555 32.500 0.055 0.000 0.713 75 K HN 0.222 nan 8.250 nan 0.000 0.439 76 D N 0.667 121.127 120.400 0.101 0.000 2.178 76 D HA -0.160 4.482 4.640 0.004 0.000 0.201 76 D C 1.774 178.169 176.300 0.159 0.000 0.980 76 D CA 0.640 54.710 54.000 0.117 0.000 0.842 76 D CB -0.127 40.747 40.800 0.122 0.000 0.948 76 D HN 0.138 nan 8.370 nan 0.000 0.472 77 L N -0.241 121.045 121.223 0.106 0.000 2.027 77 L HA -0.167 4.175 4.340 0.004 0.000 0.206 77 L C 2.023 178.914 176.870 0.036 0.000 1.074 77 L CA 1.590 56.457 54.840 0.044 0.000 0.745 77 L CB -0.824 41.189 42.059 -0.077 0.000 0.898 77 L HN -0.047 nan 8.230 nan 0.000 0.433 78 Y N 0.380 120.696 120.300 0.027 0.000 2.256 78 Y HA -0.244 4.308 4.550 0.004 0.000 0.288 78 Y C 2.736 178.644 175.900 0.013 0.000 1.155 78 Y CA 1.930 60.033 58.100 0.005 0.000 1.203 78 Y CB -0.310 38.130 38.460 -0.032 0.000 0.980 78 Y HN 0.411 nan 8.280 nan 0.000 0.530 79 E N -0.787 119.503 120.200 0.150 0.000 2.017 79 E HA -0.247 4.105 4.350 0.004 0.000 0.193 79 E C 1.832 178.423 176.600 -0.014 0.000 0.997 79 E CA 1.493 57.907 56.400 0.023 0.000 0.804 79 E CB -0.401 29.254 29.700 -0.076 0.000 0.757 79 E HN 0.560 nan 8.360 nan 0.000 0.448 80 Y N -0.071 120.252 120.300 0.038 0.000 2.293 80 Y HA -0.168 4.384 4.550 0.004 0.000 0.291 80 Y C 2.200 178.111 175.900 0.019 0.000 1.137 80 Y CA 0.707 58.818 58.100 0.018 0.000 1.202 80 Y CB 0.106 38.566 38.460 -0.000 0.000 0.990 80 Y HN 0.172 nan 8.280 nan 0.000 0.537 81 L N -1.501 119.820 121.223 0.163 0.000 2.131 81 L HA -0.070 4.273 4.340 0.004 0.000 0.206 81 L C 1.352 178.292 176.870 0.117 0.000 1.087 81 L CA 1.664 56.561 54.840 0.095 0.000 0.767 81 L CB -0.188 41.876 42.059 0.008 0.000 0.917 81 L HN 0.189 nan 8.230 nan 0.000 0.441 82 C N -0.435 118.958 119.300 0.154 0.000 3.491 82 C HA 0.339 4.801 4.460 0.004 0.000 0.298 82 C C 0.851 175.985 174.990 0.239 0.000 1.424 82 C CA -0.511 58.644 59.018 0.229 0.000 1.772 82 C CB -1.611 26.268 27.740 0.232 0.000 2.447 82 C HN 0.643 nan 8.230 nan 0.000 0.670 83 N N 0.640 119.420 118.700 0.133 0.000 2.725 83 N HA -0.171 4.571 4.740 0.004 0.000 0.251 83 N C -0.682 174.899 175.510 0.117 0.000 1.031 83 N CA 0.604 53.702 53.050 0.079 0.000 0.720 83 N CB -0.548 37.974 38.487 0.059 0.000 0.930 83 N HN 0.468 nan 8.380 nan 0.000 0.543 84 V N 0.001 119.983 119.914 0.114 0.000 3.048 84 V HA 0.619 4.741 4.120 0.004 0.000 0.303 84 V C -1.278 174.814 176.094 -0.002 0.000 1.214 84 V CA -0.824 61.539 62.300 0.104 0.000 0.984 84 V CB 2.286 34.243 31.823 0.223 0.000 1.054 84 V HN 0.265 nan 8.190 nan 0.000 0.430 85 R N 4.337 124.782 120.500 -0.091 0.000 2.514 85 R HA 0.717 5.059 4.340 0.004 0.000 0.296 85 R C -1.929 174.137 176.300 -0.390 0.000 1.012 85 R CA -0.477 55.471 56.100 -0.253 0.000 0.897 85 R CB 2.165 32.261 30.300 -0.340 0.000 1.184 85 R HN 0.621 nan 8.270 nan 0.000 0.440 86 V N 5.820 125.558 119.914 -0.293 0.000 2.455 86 V HA 0.120 4.242 4.120 0.004 0.000 0.273 86 V C 0.877 176.842 176.094 -0.217 0.000 1.045 86 V CA -0.148 62.032 62.300 -0.200 0.000 0.976 86 V CB 1.105 32.832 31.823 -0.161 0.000 0.993 86 V HN 0.856 nan 8.190 nan 0.000 0.475 87 H N 3.821 122.917 119.070 0.044 0.000 2.388 87 H HA 0.292 4.850 4.556 0.003 0.000 0.304 87 H C 0.891 176.237 175.328 0.031 0.000 1.049 87 H CA 1.249 57.323 56.048 0.044 0.000 1.371 87 H CB 0.561 30.359 29.762 0.060 0.000 1.436 87 H HN 0.679 nan 8.280 nan 0.000 0.544 88 K N 0.925 121.411 120.400 0.144 0.000 2.578 88 K HA 0.526 4.848 4.320 0.004 0.000 0.287 88 K C -0.767 175.706 176.600 -0.212 0.000 1.010 88 K CA -0.316 55.913 56.287 -0.097 0.000 0.889 88 K CB 1.499 33.844 32.500 -0.258 0.000 1.514 88 K HN 0.265 nan 8.250 nan 0.000 0.424 89 S N 0.012 115.419 115.700 -0.488 0.000 2.513 89 S HA 0.897 5.369 4.470 0.004 0.000 0.299 89 S C -1.087 173.032 174.600 -0.802 0.000 1.087 89 S CA -0.595 57.255 58.200 -0.584 0.000 1.012 89 S CB 0.619 63.713 63.200 -0.176 0.000 1.044 89 S HN 0.724 nan 8.310 nan 0.000 0.485 90 Y N -0.744 119.449 120.300 -0.178 0.000 2.492 90 Y HA 0.636 5.188 4.550 0.003 0.000 0.346 90 Y C 0.248 176.153 175.900 0.008 0.000 0.997 90 Y CA -0.618 57.453 58.100 -0.049 0.000 1.025 90 Y CB 1.618 40.065 38.460 -0.022 0.000 1.263 90 Y HN 0.897 nan 8.280 nan 0.000 0.454 91 E N 1.800 122.108 120.200 0.181 0.000 2.149 91 E HA 0.565 4.917 4.350 0.004 0.000 0.255 91 E C -1.235 175.435 176.600 0.116 0.000 0.888 91 E CA -0.934 55.553 56.400 0.145 0.000 0.742 91 E CB 0.610 30.358 29.700 0.081 0.000 1.164 91 E HN 0.556 nan 8.360 nan 0.000 0.422 95 G N 2.361 111.324 108.800 0.271 0.000 2.278 95 G HA2 0.246 4.208 3.960 0.004 0.000 0.265 95 G HA3 0.246 4.208 3.960 0.004 0.000 0.265 95 G C -2.184 172.826 174.900 0.183 0.000 1.329 95 G CA -0.686 44.508 45.100 0.156 0.000 1.017 95 G HN 0.945 nan 8.290 nan 0.000 0.472 96 L N 0.159 121.397 121.223 0.025 0.000 2.367 96 L HA 0.683 5.025 4.340 0.004 0.000 0.275 96 L C -0.614 176.053 176.870 -0.337 0.000 1.129 96 L CA 0.156 54.926 54.840 -0.116 0.000 0.839 96 L CB 0.564 42.548 42.059 -0.125 0.000 1.133 96 L HN 0.514 nan 8.230 nan 0.000 0.453 97 W N 4.076 125.098 121.300 -0.463 0.000 2.785 97 W HA 0.607 5.269 4.660 0.003 0.000 0.333 97 W C -1.100 175.094 176.519 -0.541 0.000 1.062 97 W CA -0.283 56.886 57.345 -0.293 0.000 1.233 97 W CB 1.395 30.850 29.460 -0.008 0.000 1.413 97 W HN 0.124 nan 8.180 nan 0.000 0.489 98 F N 2.010 122.189 119.950 0.381 0.000 2.518 98 F HA 0.286 4.814 4.527 0.003 0.000 0.323 98 F C 0.138 176.083 175.800 0.241 0.000 1.129 98 F CA -1.163 56.981 58.000 0.239 0.000 0.920 98 F CB 1.303 40.401 39.000 0.164 0.000 1.160 98 F HN 0.044 nan 8.300 nan 0.000 0.440 99 D N 4.406 125.034 120.400 0.381 0.000 2.343 99 D HA 0.268 4.910 4.640 0.004 0.000 0.255 99 D C -0.198 176.235 176.300 0.223 0.000 1.187 99 D CA 0.319 54.491 54.000 0.287 0.000 0.875 99 D CB 1.174 42.150 40.800 0.294 0.000 1.136 99 D HN 0.196 nan 8.370 nan 0.000 0.469 100 I N 1.581 122.143 120.570 -0.013 0.000 2.389 100 I HA 0.132 4.305 4.170 0.004 0.000 0.288 100 I C 0.241 176.217 176.117 -0.235 0.000 0.999 100 I CA -0.505 60.648 61.300 -0.245 0.000 1.129 100 I CB 1.437 38.995 38.000 -0.736 0.000 1.288 100 I HN 0.023 nan 8.210 nan 0.000 0.444 101 S N 6.494 122.199 115.700 0.008 0.000 2.528 101 S HA 0.356 4.828 4.470 0.004 0.000 0.303 101 S C -0.138 174.509 174.600 0.079 0.000 1.123 101 S CA -0.443 57.819 58.200 0.104 0.000 1.138 101 S CB 0.932 64.342 63.200 0.349 0.000 0.984 101 S HN 0.607 nan 8.310 nan 0.000 0.474 102 Q N 1.932 121.808 119.800 0.127 0.000 2.241 102 Q HA 0.765 5.107 4.340 0.004 0.000 0.262 102 Q C 0.136 176.215 176.000 0.132 0.000 1.014 102 Q CA -0.313 55.595 55.803 0.175 0.000 0.885 102 Q CB 1.572 30.498 28.738 0.313 0.000 1.311 102 Q HN 0.830 nan 8.270 nan 0.000 0.461 103 G N 0.291 109.144 108.800 0.088 0.000 2.353 103 G HA2 -0.044 3.918 3.960 0.004 0.000 0.615 103 G HA3 -0.044 3.918 3.960 0.004 0.000 0.615 103 G C -0.834 174.104 174.900 0.063 0.000 1.280 103 G CA -0.393 44.746 45.100 0.065 0.000 1.000 103 G HN 0.806 nan 8.290 nan 0.000 0.516 104 T N -2.704 111.905 114.554 0.091 0.000 2.929 104 T HA 0.761 5.113 4.350 0.004 0.000 0.284 104 T C 0.217 175.045 174.700 0.213 0.000 1.014 104 T CA 0.959 63.117 62.100 0.097 0.000 1.051 104 T CB 1.603 70.541 68.868 0.117 0.000 1.028 104 T HN 2.180 nan 8.240 nan 0.000 0.485 118 Y N -1.286 119.103 120.300 0.148 0.000 2.744 118 Y HA 0.727 5.280 4.550 0.006 0.000 0.330 118 Y C -1.336 174.672 175.900 0.180 0.000 1.263 118 Y CA -1.271 56.895 58.100 0.111 0.000 1.065 118 Y CB 1.371 39.921 38.460 0.149 0.000 1.306 118 Y HN 0.231 nan 8.280 nan 0.000 0.459 119 K N 1.513 122.128 120.400 0.358 0.000 2.426 119 K HA 0.793 5.116 4.320 0.004 0.000 0.251 119 K C -2.002 174.842 176.600 0.407 0.000 0.941 119 K CA -0.862 55.654 56.287 0.381 0.000 0.808 119 K CB 2.838 35.594 32.500 0.426 0.000 1.265 119 K HN 0.760 nan 8.250 nan 0.000 0.432 120 L N 1.433 122.859 121.223 0.340 0.000 2.341 120 L HA 0.598 4.940 4.340 0.004 0.000 0.278 120 L C -0.044 176.603 176.870 -0.371 0.000 1.005 120 L CA -0.931 53.929 54.840 0.033 0.000 0.818 120 L CB 2.150 44.304 42.059 0.159 0.000 1.259 120 L HN 0.968 nan 8.230 nan 0.000 0.418 121 G N 2.123 110.342 108.800 -0.968 0.000 2.478 121 G HA2 0.673 4.635 3.960 0.004 0.000 0.317 121 G HA3 0.673 4.635 3.960 0.004 0.000 0.317 121 G C -1.281 172.979 174.900 -1.066 0.000 1.259 121 G CA -0.267 43.966 45.100 -1.445 0.000 0.933 121 G HN 0.320 nan 8.290 nan 0.000 0.478 122 F N 2.645 122.324 119.950 -0.451 0.000 2.375 122 F HA 0.470 5.000 4.527 0.005 0.000 0.361 122 F C 0.625 176.302 175.800 -0.206 0.000 1.117 122 F CA -0.890 56.971 58.000 -0.231 0.000 1.037 122 F CB 1.902 40.856 39.000 -0.076 0.000 1.192 122 F HN 0.434 nan 8.300 nan 0.000 0.452 123 V N -0.784 119.092 119.914 -0.064 0.000 3.093 123 V HA 0.974 5.097 4.120 0.004 0.000 0.320 123 V C -0.103 175.991 176.094 -0.000 0.000 1.093 123 V CA -1.031 61.237 62.300 -0.053 0.000 1.016 123 V CB 0.834 32.604 31.823 -0.088 0.000 1.096 123 V HN 0.670 nan 8.190 nan 0.000 0.452 131 E N 0.830 121.021 120.200 -0.015 0.000 2.293 131 E HA 0.719 5.071 4.350 0.004 0.000 0.270 131 E C -1.386 175.043 176.600 -0.284 0.000 0.879 131 E CA -0.648 55.680 56.400 -0.119 0.000 0.756 131 E CB 1.721 31.347 29.700 -0.124 0.000 1.208 131 E HN 0.448 nan 8.360 nan 0.000 0.428 132 V N 4.473 124.074 119.914 -0.522 0.000 2.547 132 V HA 0.481 4.603 4.120 0.004 0.000 0.299 132 V C -0.058 175.469 176.094 -0.944 0.000 1.040 132 V CA -0.678 61.090 62.300 -0.886 0.000 0.913 132 V CB 1.512 32.739 31.823 -0.994 0.000 0.992 132 V HN 0.650 nan 8.190 nan 0.000 0.449 133 I N 4.165 124.258 120.570 -0.794 0.000 2.355 133 I HA 0.336 4.508 4.170 0.004 0.000 0.288 133 I C -0.992 174.906 176.117 -0.365 0.000 0.999 133 I CA -0.604 60.376 61.300 -0.535 0.000 1.163 133 I CB 1.259 39.026 38.000 -0.388 0.000 1.316 133 I HN 0.653 nan 8.210 nan 0.000 0.454 134 Y N 7.087 127.168 120.300 -0.365 0.000 2.310 134 Y HA 0.691 5.244 4.550 0.004 0.000 0.326 134 Y C -0.392 175.536 175.900 0.046 0.000 1.151 134 Y CA -0.765 57.255 58.100 -0.132 0.000 1.195 134 Y CB 1.345 39.694 38.460 -0.185 0.000 1.210 134 Y HN 0.574 nan 8.280 nan 0.000 0.483 135 A N 7.577 130.015 122.820 -0.636 0.000 2.466 135 A HA 0.543 4.865 4.320 0.004 0.000 0.284 135 A C -3.143 174.169 177.584 -0.453 0.000 1.049 135 A CA -1.756 50.032 52.037 -0.416 0.000 0.760 135 A CB 0.948 19.952 19.000 0.007 0.000 1.274 135 A HN 0.561 nan 8.150 nan 0.000 0.412 136 P HA 0.258 nan 4.420 nan 0.000 0.267 136 P C -0.480 176.816 177.300 -0.007 0.000 1.205 136 P CA 0.123 63.138 63.100 -0.142 0.000 0.765 136 P CB 0.988 32.665 31.700 -0.040 0.000 0.828 137 V N 6.050 126.002 119.914 0.063 0.000 2.313 137 V HA 0.225 4.347 4.120 0.004 0.000 0.278 137 V C 0.683 176.808 176.094 0.052 0.000 1.017 137 V CA -0.026 62.304 62.300 0.049 0.000 0.823 137 V CB 0.574 32.431 31.823 0.057 0.000 1.010 137 V HN 0.447 nan 8.190 nan 0.000 0.443 138 L N 4.110 125.356 121.223 0.037 0.000 3.255 138 L HA 0.337 4.679 4.340 0.004 0.000 0.293 138 L C 1.734 178.611 176.870 0.011 0.000 1.302 138 L CA -0.300 54.563 54.840 0.038 0.000 0.977 138 L CB 0.307 42.403 42.059 0.062 0.000 1.390 138 L HN 0.505 nan 8.230 nan 0.000 0.588 139 K N 2.201 122.599 120.400 -0.003 0.000 2.173 139 K HA -0.146 4.176 4.320 0.004 0.000 0.207 139 K C 0.558 177.149 176.600 -0.015 0.000 1.046 139 K CA 1.533 57.810 56.287 -0.018 0.000 0.929 139 K CB 0.198 32.680 32.500 -0.031 0.000 0.720 139 K HN 0.570 nan 8.250 nan 0.000 0.453 140 Q N -0.941 118.854 119.800 -0.008 0.000 2.444 140 Q HA 0.383 4.725 4.340 0.004 0.000 0.239 140 Q C -1.438 174.562 176.000 -0.000 0.000 0.853 140 Q CA -0.954 54.844 55.803 -0.008 0.000 0.856 140 Q CB 1.501 30.231 28.738 -0.012 0.000 1.413 140 Q HN 0.029 nan 8.270 nan 0.000 0.437 141 R N 0.755 121.255 120.500 -0.001 0.000 2.680 141 R HA 0.506 4.848 4.340 0.004 0.000 0.269 141 R C -1.448 174.851 176.300 -0.003 0.000 1.026 141 R CA -0.272 55.830 56.100 0.002 0.000 0.889 141 R CB 2.471 32.776 30.300 0.007 0.000 1.241 141 R HN 0.628 nan 8.270 nan 0.000 0.463 142 S N 1.250 116.952 115.700 0.004 0.000 2.430 142 S HA 0.076 4.549 4.470 0.004 0.000 0.289 142 S C 1.146 175.752 174.600 0.011 0.000 1.143 142 S CA 0.047 58.253 58.200 0.009 0.000 1.067 142 S CB 1.288 64.497 63.200 0.015 0.000 0.964 142 S HN 0.818 nan 8.310 nan 0.000 0.485 143 T N 1.445 116.006 114.554 0.011 0.000 2.701 143 T HA -0.356 3.996 4.350 0.004 0.000 0.265 143 T C 1.574 176.330 174.700 0.093 0.000 1.032 143 T CA 2.018 64.126 62.100 0.013 0.000 1.158 143 T CB -0.894 68.038 68.868 0.107 0.000 0.854 143 T HN 0.831 nan 8.240 nan 0.000 0.463 144 E N 1.672 121.937 120.200 0.109 0.000 2.273 144 E HA -0.229 4.124 4.350 0.004 0.000 0.198 144 E C 1.976 178.632 176.600 0.093 0.000 1.002 144 E CA 1.666 58.137 56.400 0.117 0.000 0.828 144 E CB -0.418 29.322 29.700 0.066 0.000 0.747 144 E HN 0.773 nan 8.360 nan 0.000 0.491 145 E N 0.676 120.907 120.200 0.051 0.000 2.102 145 E HA 0.045 4.397 4.350 0.004 0.000 0.190 145 E C 2.194 178.813 176.600 0.031 0.000 0.971 145 E CA 0.332 56.755 56.400 0.039 0.000 0.821 145 E CB 0.009 29.725 29.700 0.027 0.000 0.777 145 E HN 0.222 nan 8.360 nan 0.000 0.460 146 L N 0.291 121.487 121.223 -0.044 0.000 2.017 146 L HA -0.204 4.138 4.340 0.004 0.000 0.208 146 L C 2.254 179.024 176.870 -0.167 0.000 1.073 146 L CA 1.372 56.134 54.840 -0.130 0.000 0.745 146 L CB -0.375 41.496 42.059 -0.312 0.000 0.894 146 L HN 0.225 nan 8.230 nan 0.000 0.432 147 Y N -1.198 119.095 120.300 -0.011 0.000 2.293 147 Y HA -0.188 4.364 4.550 0.003 0.000 0.291 147 Y C 3.004 178.904 175.900 -0.001 0.000 1.137 147 Y CA 1.231 59.311 58.100 -0.033 0.000 1.202 147 Y CB -0.761 37.678 38.460 -0.035 0.000 0.990 147 Y HN 0.111 nan 8.280 nan 0.000 0.537 148 S N 0.055 115.846 115.700 0.152 0.000 2.370 148 S HA -0.171 4.301 4.470 0.004 0.000 0.226 148 S C 2.034 176.693 174.600 0.098 0.000 1.033 148 S CA 1.277 59.537 58.200 0.099 0.000 1.011 148 S CB -0.499 62.743 63.200 0.070 0.000 0.852 148 S HN 0.440 nan 8.310 nan 0.000 0.457 149 L N 0.926 122.221 121.223 0.120 0.000 2.056 149 L HA -0.091 4.251 4.340 0.004 0.000 0.207 149 L C 2.829 179.857 176.870 0.264 0.000 1.078 149 L CA 1.259 56.209 54.840 0.183 0.000 0.749 149 L CB -0.509 41.701 42.059 0.253 0.000 0.901 149 L HN 0.394 nan 8.230 nan 0.000 0.433 150 Q N -0.499 119.418 119.800 0.195 0.000 2.291 150 Q HA -0.180 4.162 4.340 0.004 0.000 0.206 150 Q C 2.407 178.463 176.000 0.094 0.000 0.976 150 Q CA 1.690 57.542 55.803 0.082 0.000 0.875 150 Q CB -0.099 28.558 28.738 -0.135 0.000 0.927 150 Q HN 0.633 nan 8.270 nan 0.000 0.450 151 S N 0.559 116.313 115.700 0.090 0.000 2.387 151 S HA -0.102 4.370 4.470 0.004 0.000 0.226 151 S C 1.710 176.338 174.600 0.048 0.000 1.026 151 S CA 0.788 59.023 58.200 0.058 0.000 0.972 151 S CB 0.035 63.265 63.200 0.050 0.000 0.814 151 S HN 0.245 nan 8.310 nan 0.000 0.477 152 K N 0.343 120.777 120.400 0.057 0.000 2.128 152 K HA 0.329 4.651 4.320 0.004 0.000 0.202 152 K C 0.312 176.911 176.600 -0.003 0.000 1.050 152 K CA 0.217 56.516 56.287 0.021 0.000 0.966 152 K CB -0.107 32.402 32.500 0.014 0.000 0.759 152 K HN 0.304 nan 8.250 nan 0.000 0.454 153 L N 3.576 124.821 121.223 0.036 0.000 2.290 153 L HA 0.226 4.568 4.340 0.004 0.000 0.284 153 L C -2.261 174.598 176.870 -0.019 0.000 1.078 153 L CA -2.252 52.560 54.840 -0.045 0.000 0.815 153 L CB 0.659 42.649 42.059 -0.115 0.000 1.162 153 L HN -0.116 nan 8.230 nan 0.000 0.435 154 P HA -0.069 nan 4.420 nan 0.000 0.266 154 P C 0.614 177.772 177.300 -0.237 0.000 1.193 154 P CA 0.063 63.008 63.100 -0.258 0.000 0.770 154 P CB 0.620 32.014 31.700 -0.509 0.000 0.836 155 E N 2.654 122.831 120.200 -0.038 0.000 2.065 155 E HA -0.223 4.129 4.350 0.004 0.000 0.201 155 E C 0.433 177.142 176.600 0.181 0.000 1.016 155 E CA 1.027 57.511 56.400 0.142 0.000 0.818 155 E CB -0.332 29.446 29.700 0.130 0.000 0.749 155 E HN 0.563 nan 8.360 nan 0.000 0.453 159 E N 0.152 120.556 120.200 0.340 0.000 2.288 159 E HA 0.513 4.865 4.350 0.004 0.000 0.268 159 E C -0.552 176.199 176.600 0.252 0.000 0.885 159 E CA -1.092 55.463 56.400 0.259 0.000 0.767 159 E CB 1.879 31.732 29.700 0.254 0.000 1.220 159 E HN -0.146 nan 8.360 nan 0.000 0.427 160 T N 2.419 117.059 114.554 0.144 0.000 2.902 160 T HA 0.192 4.545 4.350 0.004 0.000 0.301 160 T C -0.044 174.757 174.700 0.168 0.000 1.012 160 T CA 0.260 62.423 62.100 0.106 0.000 1.151 160 T CB 0.001 68.906 68.868 0.062 0.000 0.946 160 T HN 0.210 nan 8.240 nan 0.000 0.542 161 L N 1.872 123.220 121.223 0.207 0.000 2.257 161 L HA 0.709 5.051 4.340 0.004 0.000 0.257 161 L C -0.004 176.843 176.870 -0.039 0.000 1.033 161 L CA -0.943 53.990 54.840 0.155 0.000 0.835 161 L CB 2.228 44.446 42.059 0.265 0.000 1.398 161 L HN 0.511 nan 8.230 nan 0.000 0.429 162 S N 0.802 116.455 115.700 -0.078 0.000 2.668 162 S HA 0.747 5.219 4.470 0.004 0.000 0.277 162 S C -1.324 173.186 174.600 -0.151 0.000 1.170 162 S CA -0.535 57.511 58.200 -0.256 0.000 0.994 162 S CB 1.353 64.461 63.200 -0.154 0.000 1.051 162 S HN 0.428 nan 8.310 nan 0.000 0.484 163 F N 0.715 120.568 119.950 -0.162 0.000 2.631 163 F HA 0.770 5.298 4.527 0.001 0.000 0.308 163 F C -3.089 172.647 175.800 -0.108 0.000 1.097 163 F CA -2.687 55.231 58.000 -0.136 0.000 0.952 163 F CB 0.402 39.299 39.000 -0.172 0.000 1.307 163 F HN 0.219 nan 8.300 nan 0.000 0.450 164 P HA -0.045 nan 4.420 nan 0.000 0.268 164 P C 0.812 178.228 177.300 0.192 0.000 1.208 164 P CA -0.159 63.003 63.100 0.104 0.000 0.777 164 P CB 1.167 32.919 31.700 0.087 0.000 0.875 165 L N 3.647 124.946 121.223 0.127 0.000 2.081 165 L HA -0.218 4.124 4.340 0.004 0.000 0.212 165 L C 2.217 179.192 176.870 0.175 0.000 1.080 165 L CA 2.539 57.485 54.840 0.177 0.000 0.754 165 L CB -1.697 40.455 42.059 0.155 0.000 0.893 165 L HN 0.432 nan 8.230 nan 0.000 0.433 166 S N -2.659 113.113 115.700 0.120 0.000 2.537 166 S HA -0.058 4.414 4.470 0.004 0.000 0.240 166 S C 1.687 176.334 174.600 0.079 0.000 0.981 166 S CA 0.981 59.231 58.200 0.084 0.000 0.948 166 S CB -0.497 62.736 63.200 0.056 0.000 0.759 166 S HN 0.480 nan 8.310 nan 0.000 0.531 167 S N 0.807 116.575 115.700 0.113 0.000 2.535 167 S HA 0.287 4.760 4.470 0.004 0.000 0.214 167 S C 1.339 175.902 174.600 -0.062 0.000 0.980 167 S CA -0.197 58.008 58.200 0.008 0.000 0.907 167 S CB -0.086 63.094 63.200 -0.032 0.000 0.790 167 S HN 0.380 nan 8.310 nan 0.000 0.510 168 L N 3.631 124.940 121.223 0.145 0.000 1.990 168 L HA -0.131 4.211 4.340 0.004 0.000 0.213 168 L C 1.992 178.964 176.870 0.170 0.000 1.072 168 L CA 1.887 56.865 54.840 0.230 0.000 0.755 168 L CB -1.012 41.234 42.059 0.312 0.000 0.889 168 L HN 0.381 nan 8.230 nan 0.000 0.432 169 N N -1.071 117.703 118.700 0.124 0.000 2.069 169 N HA -0.258 4.484 4.740 0.004 0.000 0.191 169 N C 1.698 177.303 175.510 0.157 0.000 1.031 169 N CA 1.704 54.830 53.050 0.128 0.000 0.852 169 N CB -0.059 38.467 38.487 0.066 0.000 1.018 169 N HN 0.655 nan 8.380 nan 0.000 0.423 170 Q N -0.507 119.334 119.800 0.067 0.000 2.124 170 Q HA -0.175 4.167 4.340 0.004 0.000 0.202 170 Q C 1.882 177.870 176.000 -0.019 0.000 0.977 170 Q CA 1.236 57.049 55.803 0.016 0.000 0.850 170 Q CB -0.416 28.307 28.738 -0.025 0.000 0.901 170 Q HN 0.430 nan 8.270 nan 0.000 0.429 171 F N 0.957 120.767 119.950 -0.233 0.000 2.186 171 F HA -0.239 4.289 4.527 0.001 0.000 0.299 171 F C 2.263 177.965 175.800 -0.164 0.000 1.090 171 F CA 1.222 59.025 58.000 -0.328 0.000 1.307 171 F CB -0.331 38.266 39.000 -0.672 0.000 1.019 171 F HN 0.070 nan 8.300 nan 0.000 0.489 172 Y N 1.221 121.492 120.300 -0.049 0.000 2.165 172 Y HA -0.284 4.268 4.550 0.003 0.000 0.286 172 Y C 2.239 178.066 175.900 -0.121 0.000 1.155 172 Y CA 2.179 60.251 58.100 -0.048 0.000 1.164 172 Y CB -0.865 37.636 38.460 0.069 0.000 0.978 172 Y HN 0.012 nan 8.280 nan 0.000 0.513 173 N N 0.664 119.298 118.700 -0.111 0.000 2.120 173 N HA -0.201 4.541 4.740 0.004 0.000 0.188 173 N C 2.132 177.473 175.510 -0.282 0.000 1.024 173 N CA 2.303 55.237 53.050 -0.194 0.000 0.852 173 N CB -0.675 37.800 38.487 -0.020 0.000 1.003 173 N HN 0.576 nan 8.380 nan 0.000 0.424 174 K N 1.723 121.946 120.400 -0.295 0.000 2.001 174 K HA -0.079 4.243 4.320 0.004 0.000 0.214 174 K C 2.152 178.521 176.600 -0.385 0.000 1.050 174 K CA 1.645 57.742 56.287 -0.316 0.000 0.934 174 K CB -1.328 30.958 32.500 -0.358 0.000 0.718 174 K HN 0.248 nan 8.250 nan 0.000 0.443 175 I N 0.694 120.938 120.570 -0.542 0.000 2.163 175 I HA -0.248 3.924 4.170 0.004 0.000 0.243 175 I C 3.038 178.947 176.117 -0.346 0.000 1.085 175 I CA 1.292 62.312 61.300 -0.467 0.000 1.347 175 I CB -0.549 37.156 38.000 -0.492 0.000 1.044 175 I HN 0.435 nan 8.210 nan 0.000 0.408 176 A N 1.145 123.703 122.820 -0.437 0.000 1.883 176 A HA -0.224 4.099 4.320 0.004 0.000 0.217 176 A C 2.332 179.786 177.584 -0.216 0.000 1.186 176 A CA 1.715 53.533 52.037 -0.365 0.000 0.624 176 A CB -0.505 18.171 19.000 -0.540 0.000 0.822 176 A HN 0.349 nan 8.150 nan 0.000 0.444 177 K N -0.076 120.202 120.400 -0.204 0.000 2.283 177 K HA -0.033 4.289 4.320 0.004 0.000 0.202 177 K C 1.933 178.466 176.600 -0.112 0.000 1.048 177 K CA 1.381 57.590 56.287 -0.130 0.000 0.948 177 K CB -0.076 32.356 32.500 -0.115 0.000 0.742 177 K HN 0.457 nan 8.250 nan 0.000 0.458 178 S N 0.274 115.889 115.700 -0.143 0.000 2.486 178 S HA 0.057 4.529 4.470 0.004 0.000 0.220 178 S C 0.552 175.100 174.600 -0.086 0.000 1.011 178 S CA -0.026 58.104 58.200 -0.115 0.000 0.921 178 S CB 0.176 63.283 63.200 -0.156 0.000 0.785 178 S HN 0.031 nan 8.310 nan 0.000 0.517 179 L N 0.000 121.165 121.223 -0.097 0.000 2.949 179 L HA 0.000 4.342 4.340 0.004 0.000 0.249 179 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 179 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502