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 3ila_1_I DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCSXXXXXX XXKLCLXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE LAICCFTLEQ SLSVRALQEM LXXXXXXXXX XXXXXXXRTL LYGHAILLRH DATA SEQUENCE AXXXXXXXXX XXXXXXXXXX XFDVGLQEDX XXEACWWTMH PAXXXXXXGE DATA SEQUENCE KVRVGDDLIL VSVSSERYLH XXXXXXXLQV DASFMQTLWN MNP 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.624 176.000 -0.627 0.000 1.003 12 Q CA 0.000 55.582 55.803 -0.369 0.000 1.022 12 Q CB 0.000 28.633 28.738 -0.174 0.000 1.108 13 F N 0.337 120.278 119.950 -0.015 0.000 2.577 13 F HA 0.786 5.312 4.527 -0.001 0.000 0.318 13 F C 0.249 176.028 175.800 -0.034 0.000 1.065 13 F CA -1.355 56.628 58.000 -0.028 0.000 0.929 13 F CB 2.195 41.174 39.000 -0.036 0.000 1.237 13 F HN 0.592 nan 8.300 nan 0.000 0.468 14 L N 2.978 124.288 121.223 0.145 0.000 2.369 14 L HA 0.637 4.977 4.340 -0.001 0.000 0.279 14 L C 0.450 177.341 176.870 0.035 0.000 1.108 14 L CA -0.010 54.864 54.840 0.056 0.000 0.852 14 L CB 0.103 42.170 42.059 0.014 0.000 1.169 14 L HN 0.854 nan 8.230 nan 0.000 0.452 15 R N 1.464 121.980 120.500 0.027 0.000 2.902 15 R HA 0.738 5.077 4.340 -0.001 0.000 0.258 15 R C 0.095 176.394 176.300 -0.002 0.000 1.071 15 R CA -0.205 55.897 56.100 0.004 0.000 1.024 15 R CB 0.603 30.911 30.300 0.014 0.000 1.184 15 R HN 0.645 nan 8.270 nan 0.000 0.492 16 T N -2.039 112.509 114.554 -0.010 0.000 2.856 16 T HA 0.408 4.757 4.350 -0.001 0.000 0.306 16 T C 0.898 175.601 174.700 0.005 0.000 1.062 16 T CA 1.077 63.174 62.100 -0.003 0.000 1.083 16 T CB 0.321 69.185 68.868 -0.008 0.000 0.984 16 T HN 2.124 nan 8.240 nan 0.000 0.542 17 D N -0.169 120.238 120.400 0.011 0.000 2.723 17 D HA -0.114 4.525 4.640 -0.001 0.000 0.236 17 D C -0.456 175.853 176.300 0.014 0.000 1.138 17 D CA 0.764 54.772 54.000 0.013 0.000 0.676 17 D CB -2.243 38.562 40.800 0.008 0.000 1.069 17 D HN 0.769 nan 8.370 nan 0.000 0.430 18 D N -0.714 119.698 120.400 0.019 0.000 2.362 18 D HA 0.609 5.248 4.640 -0.001 0.000 0.247 18 D C 0.508 176.826 176.300 0.029 0.000 1.050 18 D CA 0.554 54.566 54.000 0.021 0.000 0.839 18 D CB 1.453 42.265 40.800 0.020 0.000 1.283 18 D HN 0.837 nan 8.370 nan 0.000 0.477 19 E N 0.967 121.182 120.200 0.025 0.000 2.029 19 E HA 0.476 4.825 4.350 -0.001 0.000 0.276 19 E C 0.184 176.809 176.600 0.042 0.000 1.163 19 E CA -0.563 55.855 56.400 0.030 0.000 0.909 19 E CB -0.039 29.670 29.700 0.016 0.000 1.046 19 E HN 0.363 nan 8.360 nan 0.000 0.406 20 V N -0.564 119.391 119.914 0.068 0.000 2.960 20 V HA 0.890 5.010 4.120 -0.001 0.000 0.315 20 V C 0.304 176.467 176.094 0.116 0.000 1.087 20 V CA -0.526 61.817 62.300 0.072 0.000 0.982 20 V CB 1.496 33.350 31.823 0.051 0.000 1.039 20 V HN 0.935 nan 8.190 nan 0.000 0.437 21 V N 1.005 120.976 119.914 0.095 0.000 2.628 21 V HA 0.717 4.836 4.120 -0.001 0.000 0.306 21 V C -0.504 175.641 176.094 0.085 0.000 1.045 21 V CA -0.848 61.526 62.300 0.123 0.000 0.905 21 V CB 1.487 33.373 31.823 0.106 0.000 0.997 21 V HN 0.864 nan 8.190 nan 0.000 0.436 22 L N 3.921 125.190 121.223 0.076 0.000 2.265 22 L HA 0.602 4.941 4.340 -0.001 0.000 0.289 22 L C 0.101 177.126 176.870 0.259 0.000 1.033 22 L CA -0.074 54.822 54.840 0.094 0.000 0.814 22 L CB 1.184 43.147 42.059 -0.160 0.000 1.203 22 L HN 0.736 nan 8.230 nan 0.000 0.423 23 Q N 2.782 122.736 119.800 0.255 0.000 2.377 23 Q HA 0.711 5.050 4.340 -0.001 0.000 0.271 23 Q C -1.079 174.901 176.000 -0.032 0.000 1.077 23 Q CA -0.771 55.111 55.803 0.132 0.000 0.820 23 Q CB 3.108 31.877 28.738 0.052 0.000 1.347 23 Q HN 0.826 nan 8.270 nan 0.000 0.444 24 C N -1.358 117.800 119.300 -0.237 0.000 3.086 24 C HA 1.034 5.494 4.460 -0.001 0.000 0.311 24 C C -0.193 174.623 174.990 -0.291 0.000 1.260 24 C CA -0.493 58.244 59.018 -0.468 0.000 1.426 24 C CB 0.869 27.974 27.740 -1.058 0.000 1.826 24 C HN 1.058 nan 8.230 nan 0.000 0.474 35 L N 0.956 122.151 121.223 -0.045 0.000 2.334 35 L HA 0.901 5.240 4.340 -0.001 0.000 0.273 35 L C 0.594 177.475 176.870 0.018 0.000 1.013 35 L CA -0.872 53.959 54.840 -0.014 0.000 0.816 35 L CB 1.965 44.011 42.059 -0.021 0.000 1.278 35 L HN 1.108 nan 8.230 nan 0.000 0.431 36 C N 2.348 121.686 119.300 0.064 0.000 2.456 36 C HA 0.908 5.367 4.460 -0.001 0.000 0.325 36 C C 0.613 175.696 174.990 0.155 0.000 1.217 36 C CA -0.601 58.491 59.018 0.124 0.000 1.687 36 C CB 0.643 28.447 27.740 0.106 0.000 2.270 36 C HN 0.798 nan 8.230 nan 0.000 0.499 63 A N 0.713 123.521 122.820 -0.020 0.000 1.898 63 A HA 0.375 4.694 4.320 -0.001 0.000 0.214 63 A C 2.353 179.897 177.584 -0.067 0.000 1.183 63 A CA 2.576 54.590 52.037 -0.038 0.000 0.622 63 A CB -0.206 18.775 19.000 -0.032 0.000 0.824 63 A HN 2.161 nan 8.150 nan 0.000 0.444 64 I N -1.897 118.638 120.570 -0.059 0.000 2.617 64 I HA -0.084 4.086 4.170 -0.001 0.000 0.256 64 I C 2.478 178.528 176.117 -0.112 0.000 1.167 64 I CA 1.715 62.964 61.300 -0.084 0.000 1.469 64 I CB -1.764 36.206 38.000 -0.048 0.000 1.098 64 I HN 0.552 nan 8.210 nan 0.000 0.436 65 C N 0.223 119.492 119.300 -0.052 0.000 2.626 65 C HA 0.364 4.823 4.460 -0.001 0.000 0.266 65 C C 1.664 176.660 174.990 0.010 0.000 1.317 65 C CA -0.444 58.581 59.018 0.011 0.000 1.716 65 C CB -2.097 25.681 27.740 0.064 0.000 1.819 65 C HN 0.795 nan 8.230 nan 0.000 0.578 66 C N 1.666 120.902 119.300 -0.107 0.000 2.601 66 C HA 0.552 5.012 4.460 -0.001 0.000 0.409 66 C C -0.528 174.294 174.990 -0.281 0.000 1.293 66 C CA 0.058 59.026 59.018 -0.084 0.000 2.101 66 C CB -1.089 26.604 27.740 -0.078 0.000 2.639 66 C HN 0.528 nan 8.230 nan 0.000 0.592 67 F N 2.203 122.141 119.950 -0.021 0.000 2.588 67 F HA 0.516 5.043 4.527 -0.001 0.000 0.310 67 F C 0.396 176.183 175.800 -0.022 0.000 1.082 67 F CA -0.367 57.617 58.000 -0.028 0.000 0.929 67 F CB 2.173 41.142 39.000 -0.050 0.000 1.254 67 F HN 0.553 nan 8.300 nan 0.000 0.455 68 T N 3.129 117.786 114.554 0.172 0.000 2.829 68 T HA 0.577 4.926 4.350 -0.001 0.000 0.280 68 T C -0.727 174.027 174.700 0.090 0.000 0.999 68 T CA -0.548 61.608 62.100 0.093 0.000 0.983 68 T CB 0.672 69.567 68.868 0.044 0.000 0.968 68 T HN 0.506 nan 8.240 nan 0.000 0.446 69 L N 5.732 126.989 121.223 0.056 0.000 2.422 69 L HA 0.316 4.655 4.340 -0.001 0.000 0.256 69 L C 1.811 178.699 176.870 0.030 0.000 1.202 69 L CA -0.267 54.596 54.840 0.038 0.000 1.119 69 L CB 0.057 42.127 42.059 0.019 0.000 1.383 69 L HN 0.819 nan 8.230 nan 0.000 0.411 70 E N -0.074 120.149 120.200 0.038 0.000 2.158 70 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 70 E C 0.708 177.322 176.600 0.022 0.000 0.982 70 E CA 0.590 57.007 56.400 0.028 0.000 0.823 70 E CB 0.135 29.853 29.700 0.031 0.000 0.766 70 E HN 0.520 nan 8.360 nan 0.000 0.468 71 Q N 1.021 120.837 119.800 0.027 0.000 2.305 71 Q HA 0.525 4.865 4.340 -0.001 0.000 0.271 71 Q C -1.138 174.878 176.000 0.026 0.000 1.046 71 Q CA -0.583 55.234 55.803 0.023 0.000 0.798 71 Q CB 2.233 30.986 28.738 0.025 0.000 1.286 71 Q HN 0.112 nan 8.270 nan 0.000 0.435 72 S N -0.007 115.706 115.700 0.021 0.000 2.614 72 S HA 0.940 5.410 4.470 -0.001 0.000 0.288 72 S C -1.004 173.626 174.600 0.051 0.000 1.137 72 S CA 0.450 58.667 58.200 0.028 0.000 0.992 72 S CB 0.492 63.689 63.200 -0.005 0.000 1.026 72 S HN 2.197 nan 8.310 nan 0.000 0.486 73 L N 2.355 123.632 121.223 0.089 0.000 2.568 73 L HA 0.961 5.300 4.340 -0.001 0.000 0.257 73 L C 0.346 177.297 176.870 0.134 0.000 1.024 73 L CA -0.674 54.233 54.840 0.113 0.000 0.854 73 L CB 0.857 42.944 42.059 0.047 0.000 1.460 73 L HN 0.955 nan 8.230 nan 0.000 0.409 74 S N -0.223 115.511 115.700 0.057 0.000 2.661 74 S HA 0.669 5.138 4.470 -0.001 0.000 0.265 74 S C 1.580 176.103 174.600 -0.129 0.000 1.225 74 S CA 0.614 58.681 58.200 -0.221 0.000 0.986 74 S CB 0.789 63.791 63.200 -0.329 0.000 1.008 74 S HN 2.401 nan 8.310 nan 0.000 0.565 75 V N 0.361 120.180 119.914 -0.158 0.000 2.427 75 V HA -0.109 4.011 4.120 -0.001 0.000 0.248 75 V C 2.772 178.827 176.094 -0.064 0.000 1.051 75 V CA 2.014 64.259 62.300 -0.090 0.000 1.048 75 V CB -1.005 30.771 31.823 -0.079 0.000 0.666 75 V HN 0.889 nan 8.190 nan 0.000 0.456 76 R N 0.082 120.541 120.500 -0.067 0.000 2.090 76 R HA 0.111 4.451 4.340 -0.001 0.000 0.228 76 R C 2.442 178.723 176.300 -0.032 0.000 1.110 76 R CA 1.197 57.271 56.100 -0.043 0.000 0.973 76 R CB -0.284 29.992 30.300 -0.039 0.000 0.869 76 R HN 0.628 nan 8.270 nan 0.000 0.440 77 A N 1.250 124.051 122.820 -0.031 0.000 1.968 77 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 77 A C 2.571 180.147 177.584 -0.014 0.000 1.169 77 A CA 1.474 53.503 52.037 -0.014 0.000 0.638 77 A CB -0.778 18.223 19.000 0.002 0.000 0.812 77 A HN 0.268 nan 8.150 nan 0.000 0.446 78 L N -1.890 119.320 121.223 -0.021 0.000 2.156 78 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 78 L C 2.501 179.355 176.870 -0.026 0.000 1.095 78 L CA 2.387 57.214 54.840 -0.022 0.000 0.770 78 L CB -1.903 40.139 42.059 -0.029 0.000 0.914 78 L HN 0.512 nan 8.230 nan 0.000 0.439 79 Q N -0.761 119.022 119.800 -0.029 0.000 2.230 79 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 79 Q C 2.612 178.599 176.000 -0.021 0.000 0.963 79 Q CA 1.642 57.428 55.803 -0.027 0.000 0.866 79 Q CB -0.608 28.113 28.738 -0.028 0.000 0.931 79 Q HN 1.054 nan 8.270 nan 0.000 0.452 80 E N -0.084 120.105 120.200 -0.018 0.000 2.150 80 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 80 E C 2.038 178.631 176.600 -0.012 0.000 0.985 80 E CA 1.834 58.226 56.400 -0.014 0.000 0.814 80 E CB -1.035 28.658 29.700 -0.011 0.000 0.752 80 E HN 0.715 nan 8.360 nan 0.000 0.466 81 M N 0.202 119.794 119.600 -0.012 0.000 2.123 81 M HA 0.492 4.972 4.480 -0.001 0.000 0.263 81 M C 2.278 178.571 176.300 -0.013 0.000 1.069 81 M CA 1.709 57.003 55.300 -0.011 0.000 1.133 81 M CB -1.577 31.017 32.600 -0.009 0.000 1.356 81 M HN 0.936 nan 8.290 nan 0.000 0.415 100 T N 3.420 117.908 114.554 -0.110 0.000 2.794 100 T HA 0.497 4.846 4.350 -0.001 0.000 0.296 100 T C 0.357 174.940 174.700 -0.196 0.000 0.949 100 T CA -0.297 61.716 62.100 -0.145 0.000 1.101 100 T CB 0.537 69.291 68.868 -0.190 0.000 0.905 100 T HN 0.430 nan 8.240 nan 0.000 0.516 101 L N 4.295 125.415 121.223 -0.172 0.000 2.360 101 L HA 0.386 4.725 4.340 -0.001 0.000 0.276 101 L C -0.088 176.603 176.870 -0.298 0.000 1.121 101 L CA 0.408 55.118 54.840 -0.217 0.000 0.845 101 L CB 0.129 42.099 42.059 -0.149 0.000 1.143 101 L HN 0.488 nan 8.230 nan 0.000 0.452 102 L N 2.930 123.919 121.223 -0.389 0.000 2.333 102 L HA 0.480 4.819 4.340 -0.001 0.000 0.263 102 L C -0.886 175.898 176.870 -0.142 0.000 1.014 102 L CA -1.056 53.593 54.840 -0.318 0.000 0.820 102 L CB 1.389 43.239 42.059 -0.348 0.000 1.352 102 L HN 0.265 nan 8.230 nan 0.000 0.421 103 Y N 0.633 120.972 120.300 0.065 0.000 2.511 103 Y HA 0.353 4.902 4.550 -0.001 0.000 0.332 103 Y C 1.319 177.278 175.900 0.099 0.000 1.177 103 Y CA 1.315 59.454 58.100 0.065 0.000 1.422 103 Y CB 0.750 39.242 38.460 0.054 0.000 1.271 103 Y HN 0.808 nan 8.280 nan 0.000 0.550 104 G N 0.957 109.832 108.800 0.124 0.000 2.254 104 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.225 104 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.225 104 G C -0.157 174.699 174.900 -0.073 0.000 1.003 104 G CA -0.251 44.834 45.100 -0.025 0.000 0.622 104 G HN 0.714 nan 8.290 nan 0.000 0.507 105 H N 1.042 120.079 119.070 -0.054 0.000 2.551 105 H HA 0.677 5.233 4.556 -0.001 0.000 0.358 105 H C 0.633 175.937 175.328 -0.042 0.000 1.151 105 H CA 0.761 56.783 56.048 -0.043 0.000 1.374 105 H CB 1.447 31.183 29.762 -0.043 0.000 1.473 105 H HN 0.623 nan 8.280 nan 0.000 0.574 106 A N 3.895 126.761 122.820 0.076 0.000 2.271 106 A HA 0.463 4.782 4.320 -0.001 0.000 0.317 106 A C -0.166 177.459 177.584 0.069 0.000 1.245 106 A CA -0.737 51.333 52.037 0.056 0.000 0.857 106 A CB 0.029 19.036 19.000 0.011 0.000 1.175 106 A HN 0.657 nan 8.150 nan 0.000 0.512 107 I N -0.092 120.527 120.570 0.082 0.000 2.676 107 I HA 0.846 5.015 4.170 -0.001 0.000 0.309 107 I C -0.297 175.878 176.117 0.097 0.000 0.990 107 I CA -0.826 60.516 61.300 0.070 0.000 1.168 107 I CB 0.902 38.927 38.000 0.042 0.000 1.343 107 I HN 0.571 nan 8.210 nan 0.000 0.482 108 L N 5.185 126.455 121.223 0.077 0.000 2.296 108 L HA 0.754 5.093 4.340 -0.001 0.000 0.286 108 L C -0.622 176.303 176.870 0.092 0.000 1.023 108 L CA -0.668 54.228 54.840 0.094 0.000 0.812 108 L CB 0.986 43.084 42.059 0.064 0.000 1.223 108 L HN 0.689 nan 8.230 nan 0.000 0.421 109 L N 2.845 124.137 121.223 0.116 0.000 2.331 109 L HA 0.977 5.317 4.340 -0.001 0.000 0.275 109 L C 0.568 177.555 176.870 0.194 0.000 1.022 109 L CA -0.721 54.190 54.840 0.119 0.000 0.812 109 L CB 1.574 43.624 42.059 -0.014 0.000 1.257 109 L HN 0.958 nan 8.230 nan 0.000 0.435 110 R N -0.107 120.543 120.500 0.250 0.000 2.621 110 R HA 0.647 4.986 4.340 -0.001 0.000 0.284 110 R C -0.362 176.008 176.300 0.116 0.000 0.998 110 R CA -0.169 56.043 56.100 0.187 0.000 0.895 110 R CB -0.036 30.313 30.300 0.083 0.000 1.195 110 R HN 0.875 nan 8.270 nan 0.000 0.450 111 H N -0.187 118.838 119.070 -0.076 0.000 2.886 111 H HA 0.772 5.327 4.556 -0.001 0.000 0.329 111 H C 0.527 175.653 175.328 -0.336 0.000 1.044 111 H CA 0.152 55.874 56.048 -0.544 0.000 1.456 111 H CB 0.936 30.458 29.762 -0.400 0.000 1.464 111 H HN 1.542 nan 8.280 nan 0.000 0.573 134 D N 0.647 121.078 120.400 0.052 0.000 2.345 134 D HA 0.629 5.269 4.640 -0.001 0.000 0.247 134 D C -0.457 175.895 176.300 0.086 0.000 1.108 134 D CA 0.108 54.147 54.000 0.065 0.000 0.894 134 D CB 1.847 42.678 40.800 0.050 0.000 1.203 134 D HN 1.467 nan 8.370 nan 0.000 0.430 135 V N 1.529 121.501 119.914 0.098 0.000 2.448 135 V HA 0.855 4.975 4.120 -0.001 0.000 0.295 135 V C 0.966 177.114 176.094 0.090 0.000 1.025 135 V CA 0.267 62.639 62.300 0.119 0.000 0.859 135 V CB 1.101 32.993 31.823 0.115 0.000 0.988 135 V HN 1.072 nan 8.190 nan 0.000 0.431 136 G N 4.241 113.099 108.800 0.097 0.000 2.933 136 G HA2 0.633 4.593 3.960 -0.001 0.000 0.203 136 G HA3 0.633 4.593 3.960 -0.001 0.000 0.203 136 G C -1.785 173.175 174.900 0.099 0.000 1.170 136 G CA -0.523 44.628 45.100 0.085 0.000 0.880 136 G HN 0.357 nan 8.290 nan 0.000 0.573 137 L N 0.667 121.938 121.223 0.081 0.000 2.342 137 L HA 0.847 5.186 4.340 -0.001 0.000 0.271 137 L C 0.650 177.555 176.870 0.059 0.000 1.008 137 L CA -0.517 54.371 54.840 0.080 0.000 0.818 137 L CB 0.640 42.738 42.059 0.065 0.000 1.296 137 L HN 1.017 nan 8.230 nan 0.000 0.427 138 Q N 0.833 120.668 119.800 0.058 0.000 3.156 138 Q HA 0.774 5.113 4.340 -0.001 0.000 0.301 138 Q C 0.304 176.324 176.000 0.033 0.000 1.026 138 Q CA 0.313 56.140 55.803 0.040 0.000 0.827 138 Q CB 0.658 29.418 28.738 0.037 0.000 1.490 138 Q HN 0.738 nan 8.270 nan 0.000 0.492 139 E N -1.357 118.857 120.200 0.023 0.000 2.399 139 E HA 0.384 4.733 4.350 -0.001 0.000 0.206 139 E C 0.933 177.543 176.600 0.016 0.000 0.812 139 E CA 1.344 57.755 56.400 0.018 0.000 1.138 139 E CB -0.282 29.425 29.700 0.012 0.000 1.140 139 E HN 1.200 nan 8.360 nan 0.000 0.536 145 A N 0.966 123.687 122.820 -0.165 0.000 1.969 145 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 145 A C 2.309 179.722 177.584 -0.286 0.000 1.169 145 A CA 1.648 53.546 52.037 -0.232 0.000 0.635 145 A CB -0.916 17.996 19.000 -0.145 0.000 0.810 145 A HN 0.567 nan 8.150 nan 0.000 0.445 146 C N -2.401 116.810 119.300 -0.148 0.000 2.500 146 C HA 0.378 4.838 4.460 -0.001 0.000 0.273 146 C C 1.536 176.498 174.990 -0.047 0.000 1.428 146 C CA 0.603 59.599 59.018 -0.036 0.000 1.766 146 C CB -1.844 25.917 27.740 0.034 0.000 1.817 146 C HN 0.736 nan 8.230 nan 0.000 0.543 147 W N -0.981 120.202 121.300 -0.194 0.000 2.316 147 W HA 0.579 5.238 4.660 -0.001 0.000 0.321 147 W C -0.886 175.429 176.519 -0.341 0.000 1.203 147 W CA -1.261 56.009 57.345 -0.125 0.000 1.214 147 W CB -0.206 29.199 29.460 -0.091 0.000 1.169 147 W HN 0.422 nan 8.180 nan 0.000 0.561 148 W N 2.001 123.271 121.300 -0.051 0.000 2.715 148 W HA 0.503 5.163 4.660 -0.000 0.000 0.331 148 W C 0.202 176.702 176.519 -0.031 0.000 1.031 148 W CA -0.843 56.472 57.345 -0.051 0.000 1.237 148 W CB 2.066 31.473 29.460 -0.088 0.000 1.378 148 W HN 0.664 nan 8.180 nan 0.000 0.454 149 T N 4.346 119.002 114.554 0.170 0.000 2.817 149 T HA 0.521 4.871 4.350 -0.001 0.000 0.293 149 T C 0.104 174.836 174.700 0.053 0.000 0.964 149 T CA -0.343 61.802 62.100 0.075 0.000 1.085 149 T CB 0.204 69.091 68.868 0.032 0.000 0.921 149 T HN 0.369 nan 8.240 nan 0.000 0.502 150 M N 4.074 123.645 119.600 -0.048 0.000 2.250 150 M HA 0.357 4.836 4.480 -0.001 0.000 0.344 150 M C -0.662 175.515 176.300 -0.205 0.000 1.150 150 M CA -0.120 55.188 55.300 0.013 0.000 1.147 150 M CB 0.733 33.369 32.600 0.059 0.000 1.498 150 M HN 0.749 nan 8.290 nan 0.000 0.461 151 H N 1.299 120.556 119.070 0.312 0.000 2.856 151 H HA 0.385 4.940 4.556 -0.001 0.000 0.355 151 H C -2.470 172.954 175.328 0.159 0.000 1.079 151 H CA -1.361 54.832 56.048 0.241 0.000 1.240 151 H CB 1.382 31.257 29.762 0.189 0.000 1.701 151 H HN 0.376 nan 8.280 nan 0.000 0.527 152 P HA 0.266 nan 4.420 nan 0.000 0.272 152 P C -0.704 176.554 177.300 -0.070 0.000 1.223 152 P CA -0.258 62.633 63.100 -0.349 0.000 0.784 152 P CB 1.317 32.579 31.700 -0.731 0.000 0.923 161 E N 0.716 121.039 120.200 0.204 0.000 2.392 161 E HA 0.650 5.000 4.350 -0.001 0.000 0.256 161 E C 0.311 176.993 176.600 0.136 0.000 1.145 161 E CA 0.481 56.989 56.400 0.181 0.000 0.929 161 E CB -0.266 29.573 29.700 0.231 0.000 0.998 161 E HN 1.317 nan 8.360 nan 0.000 0.442 162 K N -0.486 119.937 120.400 0.037 0.000 2.237 162 K HA 0.675 4.994 4.320 -0.001 0.000 0.270 162 K C 0.273 176.885 176.600 0.021 0.000 1.015 162 K CA 0.107 56.348 56.287 -0.075 0.000 0.949 162 K CB 0.488 32.803 32.500 -0.308 0.000 0.976 162 K HN 1.742 nan 8.250 nan 0.000 0.472 163 V N 3.626 123.454 119.914 -0.144 0.000 2.372 163 V HA 0.497 4.616 4.120 -0.001 0.000 0.261 163 V C 0.350 176.509 176.094 0.108 0.000 1.055 163 V CA -0.767 61.421 62.300 -0.187 0.000 0.930 163 V CB 0.013 31.601 31.823 -0.391 0.000 1.031 163 V HN 0.848 nan 8.190 nan 0.000 0.479 164 R N 3.922 124.517 120.500 0.158 0.000 2.490 164 R HA 0.638 4.977 4.340 -0.001 0.000 0.280 164 R C 0.182 176.489 176.300 0.011 0.000 1.077 164 R CA 0.376 56.504 56.100 0.047 0.000 1.065 164 R CB 1.195 31.487 30.300 -0.013 0.000 1.003 164 R HN 0.921 nan 8.270 nan 0.000 0.470 165 V N 1.641 121.531 119.914 -0.041 0.000 2.655 165 V HA 0.418 4.538 4.120 -0.001 0.000 0.300 165 V C 1.436 177.520 176.094 -0.017 0.000 1.044 165 V CA 0.872 63.160 62.300 -0.020 0.000 1.095 165 V CB 0.274 32.077 31.823 -0.033 0.000 0.952 165 V HN 0.830 nan 8.190 nan 0.000 0.485 166 G N 3.226 112.030 108.800 0.008 0.000 2.141 166 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.231 166 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.231 166 G C -0.132 174.783 174.900 0.025 0.000 0.984 166 G CA 0.270 45.376 45.100 0.009 0.000 0.660 166 G HN 0.967 nan 8.290 nan 0.000 0.525 167 D N 0.700 121.131 120.400 0.051 0.000 2.217 167 D HA 0.532 5.171 4.640 -0.001 0.000 0.248 167 D C 0.451 176.811 176.300 0.099 0.000 1.008 167 D CA 0.745 54.795 54.000 0.082 0.000 0.914 167 D CB 0.935 41.816 40.800 0.135 0.000 1.182 167 D HN 0.464 nan 8.370 nan 0.000 0.451 168 D N 1.007 121.462 120.400 0.091 0.000 2.390 168 D HA 0.489 5.128 4.640 -0.001 0.000 0.249 168 D C -0.118 176.278 176.300 0.160 0.000 1.144 168 D CA 0.033 54.090 54.000 0.094 0.000 0.880 168 D CB 0.107 40.935 40.800 0.047 0.000 1.182 168 D HN 0.272 nan 8.370 nan 0.000 0.451 169 L N 1.001 122.339 121.223 0.191 0.000 2.341 169 L HA 0.630 4.969 4.340 -0.001 0.000 0.267 169 L C -0.527 176.507 176.870 0.273 0.000 1.009 169 L CA -1.056 53.938 54.840 0.256 0.000 0.819 169 L CB 2.270 44.467 42.059 0.229 0.000 1.323 169 L HN 0.428 nan 8.230 nan 0.000 0.425 170 I N 3.324 124.078 120.570 0.307 0.000 2.389 170 I HA 0.386 4.555 4.170 -0.001 0.000 0.288 170 I C -0.651 175.703 176.117 0.394 0.000 0.999 170 I CA -0.465 61.048 61.300 0.355 0.000 1.129 170 I CB 1.546 39.751 38.000 0.342 0.000 1.288 170 I HN 0.355 nan 8.210 nan 0.000 0.444 171 L N 7.243 128.673 121.223 0.346 0.000 2.298 171 L HA 0.543 4.882 4.340 -0.001 0.000 0.284 171 L C -0.114 177.031 176.870 0.458 0.000 1.013 171 L CA -0.439 54.583 54.840 0.302 0.000 0.824 171 L CB 1.726 43.773 42.059 -0.021 0.000 1.221 171 L HN 0.234 nan 8.230 nan 0.000 0.418 172 V N 1.365 121.558 119.914 0.465 0.000 2.555 172 V HA 0.476 4.595 4.120 -0.001 0.000 0.302 172 V C 0.302 176.482 176.094 0.143 0.000 1.038 172 V CA -0.748 61.716 62.300 0.273 0.000 0.887 172 V CB 1.802 33.660 31.823 0.059 0.000 0.991 172 V HN 0.741 nan 8.190 nan 0.000 0.434 173 S N 2.276 117.854 115.700 -0.203 0.000 2.564 173 S HA 0.241 4.711 4.470 -0.001 0.000 0.278 173 S C 1.024 175.383 174.600 -0.401 0.000 1.333 173 S CA -0.469 57.285 58.200 -0.742 0.000 1.048 173 S CB 1.321 63.961 63.200 -0.934 0.000 0.900 173 S HN 0.479 nan 8.310 nan 0.000 0.505 174 V N 4.700 124.375 119.914 -0.398 0.000 2.323 174 V HA -0.089 4.030 4.120 -0.001 0.000 0.244 174 V C 2.552 178.522 176.094 -0.206 0.000 1.041 174 V CA 2.005 64.166 62.300 -0.231 0.000 1.025 174 V CB -1.173 30.536 31.823 -0.191 0.000 0.656 174 V HN 0.985 nan 8.190 nan 0.000 0.451 175 S N 0.902 116.454 115.700 -0.246 0.000 2.345 175 S HA -0.079 4.390 4.470 -0.001 0.000 0.219 175 S C 2.176 176.674 174.600 -0.170 0.000 1.031 175 S CA 1.527 59.617 58.200 -0.182 0.000 0.984 175 S CB -0.844 62.250 63.200 -0.177 0.000 0.874 175 S HN 0.598 nan 8.310 nan 0.000 0.451 176 S N 0.584 116.153 115.700 -0.219 0.000 2.470 176 S HA 0.424 4.894 4.470 -0.001 0.000 0.225 176 S C 1.086 175.562 174.600 -0.207 0.000 1.006 176 S CA 1.666 59.751 58.200 -0.191 0.000 0.934 176 S CB -0.998 62.082 63.200 -0.201 0.000 0.778 176 S HN 1.565 nan 8.310 nan 0.000 0.517 177 E N -0.069 119.993 120.200 -0.231 0.000 2.271 177 E HA -0.176 4.174 4.350 -0.001 0.000 0.223 177 E C -0.010 176.383 176.600 -0.346 0.000 1.223 177 E CA 1.290 57.551 56.400 -0.231 0.000 0.704 177 E CB -2.606 27.009 29.700 -0.141 0.000 1.194 177 E HN 0.883 nan 8.360 nan 0.000 0.375 178 R N -1.528 118.749 120.500 -0.371 0.000 2.771 178 R HA 0.655 4.994 4.340 -0.001 0.000 0.274 178 R C -0.603 175.575 176.300 -0.203 0.000 0.987 178 R CA -0.982 54.852 56.100 -0.444 0.000 0.908 178 R CB 1.369 31.402 30.300 -0.444 0.000 1.213 178 R HN 0.335 nan 8.270 nan 0.000 0.468 179 Y N 1.355 121.695 120.300 0.066 0.000 2.411 179 Y HA 0.142 4.692 4.550 -0.001 0.000 0.333 179 Y C 0.496 176.559 175.900 0.271 0.000 1.186 179 Y CA -0.501 57.720 58.100 0.202 0.000 1.381 179 Y CB 0.370 38.943 38.460 0.188 0.000 1.273 179 Y HN 0.312 nan 8.280 nan 0.000 0.546 180 L N 4.322 125.796 121.223 0.419 0.000 2.433 180 L HA 0.164 4.503 4.340 -0.001 0.000 0.275 180 L C -0.394 176.774 176.870 0.498 0.000 1.128 180 L CA 0.460 55.423 54.840 0.206 0.000 0.875 180 L CB -0.550 41.233 42.059 -0.461 0.000 1.171 180 L HN 0.734 nan 8.230 nan 0.000 0.463 190 Q N 0.979 120.834 119.800 0.091 0.000 2.693 190 Q HA 1.103 5.442 4.340 -0.001 0.000 0.306 190 Q C -0.204 175.881 176.000 0.143 0.000 0.969 190 Q CA 0.291 56.154 55.803 0.101 0.000 0.757 190 Q CB 1.367 30.156 28.738 0.085 0.000 1.494 190 Q HN 2.767 nan 8.270 nan 0.000 0.459 191 V N 1.098 121.097 119.914 0.141 0.000 2.439 191 V HA 0.756 4.876 4.120 -0.001 0.000 0.282 191 V C -0.438 175.746 176.094 0.150 0.000 1.039 191 V CA 0.436 62.838 62.300 0.171 0.000 0.913 191 V CB 0.831 32.731 31.823 0.129 0.000 0.983 191 V HN 1.113 nan 8.190 nan 0.000 0.460 192 D N 3.061 123.577 120.400 0.194 0.000 2.643 192 D HA 0.709 5.349 4.640 -0.001 0.000 0.283 192 D C -0.626 175.794 176.300 0.200 0.000 1.242 192 D CA -0.107 53.991 54.000 0.164 0.000 0.863 192 D CB 1.810 42.686 40.800 0.127 0.000 1.382 192 D HN 0.937 nan 8.370 nan 0.000 0.444 193 A N 0.173 123.088 122.820 0.158 0.000 2.253 193 A HA 0.635 4.954 4.320 -0.001 0.000 0.316 193 A C -0.333 177.272 177.584 0.034 0.000 1.327 193 A CA -0.358 51.768 52.037 0.148 0.000 0.917 193 A CB 0.376 19.447 19.000 0.118 0.000 1.162 193 A HN 0.476 nan 8.150 nan 0.000 0.535 194 S N 1.125 116.862 115.700 0.062 0.000 2.627 194 S HA 0.658 5.127 4.470 -0.001 0.000 0.283 194 S C 0.006 174.633 174.600 0.045 0.000 1.127 194 S CA -0.476 57.718 58.200 -0.010 0.000 0.863 194 S CB 0.573 63.741 63.200 -0.054 0.000 1.121 194 S HN 0.456 nan 8.310 nan 0.000 0.479 195 F N 1.477 121.537 119.950 0.183 0.000 2.661 195 F HA 0.244 4.770 4.527 -0.001 0.000 0.298 195 F C 1.554 177.527 175.800 0.289 0.000 1.137 195 F CA 0.840 59.014 58.000 0.291 0.000 1.454 195 F CB -0.349 38.743 39.000 0.155 0.000 1.103 195 F HN 0.558 nan 8.300 nan 0.000 0.577 196 M N 1.116 120.892 119.600 0.294 0.000 2.180 196 M HA 0.383 4.863 4.480 -0.001 0.000 0.358 196 M C 0.262 176.695 176.300 0.222 0.000 1.233 196 M CA -0.778 54.623 55.300 0.170 0.000 1.114 196 M CB -0.643 32.016 32.600 0.098 0.000 1.594 196 M HN 0.293 nan 8.290 nan 0.000 0.467 197 Q N 1.302 121.066 119.800 -0.059 0.000 2.227 197 Q HA 0.837 5.176 4.340 -0.001 0.000 0.245 197 Q C -0.941 175.053 176.000 -0.009 0.000 0.926 197 Q CA -0.684 55.038 55.803 -0.135 0.000 0.895 197 Q CB 1.077 29.487 28.738 -0.548 0.000 1.230 197 Q HN 0.716 nan 8.270 nan 0.000 0.450 198 T N 1.848 116.413 114.554 0.019 0.000 2.886 198 T HA 0.388 4.738 4.350 -0.001 0.000 0.292 198 T C -0.343 174.250 174.700 -0.177 0.000 1.012 198 T CA -0.774 61.214 62.100 -0.187 0.000 0.982 198 T CB 0.867 69.503 68.868 -0.387 0.000 1.018 198 T HN 0.468 nan 8.240 nan 0.000 0.451 199 L N 2.958 124.019 121.223 -0.269 0.000 2.342 199 L HA 0.343 4.682 4.340 -0.001 0.000 0.285 199 L C -0.692 176.012 176.870 -0.277 0.000 1.095 199 L CA -0.373 54.370 54.840 -0.161 0.000 0.843 199 L CB -0.048 41.937 42.059 -0.123 0.000 1.201 199 L HN 0.571 nan 8.230 nan 0.000 0.445 200 W N 2.976 124.257 121.300 -0.031 0.000 2.496 200 W HA 0.374 5.034 4.660 -0.001 0.000 0.327 200 W C -0.093 176.409 176.519 -0.028 0.000 1.086 200 W CA -0.411 56.903 57.345 -0.052 0.000 1.222 200 W CB 1.222 30.632 29.460 -0.085 0.000 1.304 200 W HN 0.378 nan 8.180 nan 0.000 0.547 201 N N 2.224 121.050 118.700 0.209 0.000 2.399 201 N HA 0.637 5.377 4.740 -0.001 0.000 0.280 201 N C -0.262 175.314 175.510 0.110 0.000 1.008 201 N CA -0.623 52.499 53.050 0.121 0.000 0.894 201 N CB 1.324 39.846 38.487 0.057 0.000 1.273 201 N HN 0.373 nan 8.380 nan 0.000 0.486 202 M N -0.176 119.469 119.600 0.075 0.000 2.088 202 M HA 0.751 5.230 4.480 -0.001 0.000 0.346 202 M C 0.044 176.365 176.300 0.034 0.000 1.111 202 M CA -0.734 54.592 55.300 0.043 0.000 1.017 202 M CB -0.480 32.128 32.600 0.014 0.000 1.568 202 M HN 0.725 nan 8.290 nan 0.000 0.445 203 N N 4.348 123.070 118.700 0.035 0.000 2.295 203 N HA 0.911 5.651 4.740 -0.001 0.000 0.293 203 N C -2.969 172.557 175.510 0.027 0.000 1.040 203 N CA -1.640 51.425 53.050 0.025 0.000 0.840 203 N CB 1.726 40.226 38.487 0.022 0.000 1.468 203 N HN 0.714 nan 8.380 nan 0.000 0.478 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 63.111 63.100 0.019 0.000 0.800 204 P CB 0.000 31.707 31.700 0.012 0.000 0.726