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 2nvz_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVD 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.485 176.600 -0.192 0.000 0.988 72 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 72 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 73 A N 3.770 126.397 122.820 -0.321 0.000 2.530 73 A HA 0.387 4.707 4.320 -0.000 0.000 0.297 73 A C -1.058 176.282 177.584 -0.407 0.000 1.059 73 A CA -0.806 50.842 52.037 -0.649 0.000 0.782 73 A CB 0.710 19.425 19.000 -0.474 0.000 1.301 73 A HN 0.470 nan 8.150 nan 0.000 0.394 74 I N 4.276 124.587 120.570 -0.432 0.000 2.668 74 I HA 0.134 4.304 4.170 -0.000 0.000 0.285 74 I C -1.172 174.852 176.117 -0.155 0.000 1.168 74 I CA -0.690 60.480 61.300 -0.217 0.000 1.424 74 I CB -0.214 37.697 38.000 -0.148 0.000 1.377 74 I HN 0.542 nan 8.210 nan 0.000 0.560 75 P HA 0.081 nan 4.420 nan 0.000 0.288 75 P C 0.708 177.962 177.300 -0.077 0.000 1.291 75 P CA -0.477 62.575 63.100 -0.080 0.000 0.766 75 P CB 0.910 32.572 31.700 -0.063 0.000 1.242 76 K N -0.775 119.579 120.400 -0.077 0.000 2.209 76 K HA -0.081 4.238 4.320 -0.000 0.000 0.204 76 K C 0.703 177.237 176.600 -0.110 0.000 1.048 76 K CA 1.222 57.449 56.287 -0.102 0.000 0.940 76 K CB -0.030 32.415 32.500 -0.091 0.000 0.729 76 K HN 0.435 nan 8.250 nan 0.000 0.451 77 D N 0.019 120.374 120.400 -0.074 0.000 2.475 77 D HA -0.001 4.638 4.640 -0.000 0.000 0.286 77 D C -0.247 176.036 176.300 -0.029 0.000 1.205 77 D CA -0.368 53.599 54.000 -0.055 0.000 1.092 77 D CB -0.036 40.741 40.800 -0.039 0.000 1.147 77 D HN -0.040 nan 8.370 nan 0.000 0.575 78 Q N -0.517 119.280 119.800 -0.005 0.000 2.437 78 Q HA -0.233 4.107 4.340 -0.000 0.000 0.354 78 Q C -0.733 175.300 176.000 0.055 0.000 1.402 78 Q CA 0.676 56.490 55.803 0.019 0.000 1.020 78 Q CB -1.103 27.636 28.738 0.002 0.000 1.220 78 Q HN 0.165 nan 8.270 nan 0.000 0.368 79 R N 0.325 120.885 120.500 0.100 0.000 2.352 79 R HA 0.518 4.858 4.340 -0.000 0.000 0.304 79 R C 0.089 176.551 176.300 0.271 0.000 1.104 79 R CA 0.181 56.419 56.100 0.231 0.000 0.991 79 R CB 1.081 31.523 30.300 0.237 0.000 1.140 79 R HN 0.331 nan 8.270 nan 0.000 0.540 80 A N 1.937 124.872 122.820 0.193 0.000 2.594 80 A HA 0.189 4.509 4.320 -0.000 0.000 0.287 80 A C 0.524 178.151 177.584 0.071 0.000 1.227 80 A CA -0.300 51.812 52.037 0.124 0.000 0.952 80 A CB 0.342 19.388 19.000 0.077 0.000 1.161 80 A HN 0.516 nan 8.150 nan 0.000 0.524 81 T N 0.891 115.477 114.554 0.054 0.000 2.652 81 T HA 0.226 4.576 4.350 -0.000 0.000 0.319 81 T C 0.620 175.238 174.700 -0.136 0.000 1.029 81 T CA 0.272 62.316 62.100 -0.094 0.000 0.990 81 T CB 0.069 68.766 68.868 -0.284 0.000 1.098 81 T HN 0.351 nan 8.240 nan 0.000 0.520 82 T N 3.143 117.587 114.554 -0.183 0.000 2.814 82 T HA 0.270 4.620 4.350 -0.000 0.000 0.297 82 T C -1.946 172.545 174.700 -0.348 0.000 0.956 82 T CA -1.024 60.989 62.100 -0.145 0.000 1.123 82 T CB 0.690 69.512 68.868 -0.076 0.000 0.902 82 T HN 0.337 nan 8.240 nan 0.000 0.528 83 P HA 0.200 nan 4.420 nan 0.000 0.255 83 P C -0.830 176.395 177.300 -0.125 0.000 1.427 83 P CA 0.034 62.931 63.100 -0.339 0.000 0.863 83 P CB -0.172 31.636 31.700 0.180 0.000 1.444 84 Y N -0.624 119.548 120.300 -0.213 0.000 2.429 84 Y HA 0.432 4.982 4.550 -0.001 0.000 0.342 84 Y C 0.746 176.582 175.900 -0.107 0.000 1.004 84 Y CA -1.253 56.785 58.100 -0.102 0.000 1.075 84 Y CB 1.621 40.043 38.460 -0.064 0.000 1.214 84 Y HN -0.229 nan 8.280 nan 0.000 0.455 85 M N 4.268 123.879 119.600 0.018 0.000 2.350 85 M HA 0.102 4.582 4.480 -0.000 0.000 0.338 85 M C 0.022 176.355 176.300 0.055 0.000 1.559 85 M CA -0.161 55.149 55.300 0.017 0.000 1.217 85 M CB -0.055 32.549 32.600 0.006 0.000 1.808 85 M HN 0.840 nan 8.290 nan 0.000 0.458 86 T N 2.056 116.640 114.554 0.051 0.000 2.928 86 T HA 0.096 4.446 4.350 -0.000 0.000 0.305 86 T C 1.205 175.932 174.700 0.045 0.000 1.035 86 T CA -0.410 61.739 62.100 0.082 0.000 1.145 86 T CB 0.647 69.605 68.868 0.149 0.000 0.963 86 T HN 0.836 nan 8.240 nan 0.000 0.545 87 K N 1.741 122.117 120.400 -0.040 0.000 2.173 87 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 87 K C 1.250 177.722 176.600 -0.213 0.000 1.046 87 K CA 1.865 58.047 56.287 -0.176 0.000 0.929 87 K CB -0.752 31.561 32.500 -0.312 0.000 0.720 87 K HN 0.777 nan 8.250 nan 0.000 0.453 88 Y N 1.780 122.084 120.300 0.007 0.000 2.314 88 Y HA -0.023 4.527 4.550 -0.001 0.000 0.293 88 Y C 2.212 178.118 175.900 0.010 0.000 1.129 88 Y CA 1.013 59.118 58.100 0.008 0.000 1.201 88 Y CB -0.064 38.400 38.460 0.006 0.000 0.999 88 Y HN 0.160 nan 8.280 nan 0.000 0.541 89 E N 0.028 120.317 120.200 0.148 0.000 2.072 89 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 89 E C 2.226 178.858 176.600 0.054 0.000 0.985 89 E CA 0.616 57.068 56.400 0.087 0.000 0.801 89 E CB -0.070 29.669 29.700 0.064 0.000 0.750 89 E HN 0.306 nan 8.360 nan 0.000 0.452 90 R N 0.634 121.151 120.500 0.028 0.000 2.096 90 R HA -0.175 4.165 4.340 -0.000 0.000 0.229 90 R C 2.375 178.678 176.300 0.006 0.000 1.134 90 R CA 1.499 57.603 56.100 0.008 0.000 0.917 90 R CB -0.474 29.816 30.300 -0.017 0.000 0.832 90 R HN 0.165 nan 8.270 nan 0.000 0.430 91 A N 1.198 124.011 122.820 -0.012 0.000 1.940 91 A HA -0.293 4.026 4.320 -0.000 0.000 0.221 91 A C 2.198 179.794 177.584 0.020 0.000 1.190 91 A CA 2.166 54.199 52.037 -0.005 0.000 0.647 91 A CB -0.652 18.336 19.000 -0.021 0.000 0.821 91 A HN 0.509 nan 8.150 nan 0.000 0.457 92 R N -0.961 119.563 120.500 0.040 0.000 2.062 92 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 92 R C 1.973 178.294 176.300 0.036 0.000 1.128 92 R CA 1.615 57.742 56.100 0.045 0.000 0.960 92 R CB -0.477 29.860 30.300 0.062 0.000 0.855 92 R HN 0.391 nan 8.270 nan 0.000 0.432 93 I N 0.718 121.310 120.570 0.037 0.000 2.315 93 I HA -0.189 3.980 4.170 -0.000 0.000 0.248 93 I C 1.838 177.971 176.117 0.027 0.000 1.117 93 I CA 1.241 62.562 61.300 0.035 0.000 1.404 93 I CB -0.028 37.996 38.000 0.040 0.000 1.071 93 I HN 0.253 nan 8.210 nan 0.000 0.419 94 L N -0.178 121.057 121.223 0.021 0.000 2.042 94 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 94 L C 2.544 179.421 176.870 0.012 0.000 1.076 94 L CA 1.628 56.477 54.840 0.014 0.000 0.749 94 L CB -1.421 40.642 42.059 0.007 0.000 0.893 94 L HN 0.381 nan 8.230 nan 0.000 0.432 95 G N -0.766 108.043 108.800 0.014 0.000 2.433 95 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 95 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 95 G C 1.560 176.467 174.900 0.012 0.000 1.186 95 G CA 1.254 46.361 45.100 0.012 0.000 0.779 95 G HN 0.342 nan 8.290 nan 0.000 0.543 96 T N 0.489 115.053 114.554 0.017 0.000 2.759 96 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 96 T C 2.387 177.094 174.700 0.011 0.000 1.042 96 T CA 0.972 63.081 62.100 0.016 0.000 1.140 96 T CB -0.069 68.812 68.868 0.023 0.000 0.864 96 T HN 0.047 nan 8.240 nan 0.000 0.455 97 R N 1.184 121.691 120.500 0.012 0.000 2.073 97 R HA 0.216 4.556 4.340 -0.000 0.000 0.229 97 R C 2.657 178.953 176.300 -0.006 0.000 1.120 97 R CA 1.270 57.373 56.100 0.005 0.000 0.967 97 R CB -0.934 29.374 30.300 0.013 0.000 0.862 97 R HN 0.434 nan 8.270 nan 0.000 0.436 98 A N 1.524 124.342 122.820 -0.003 0.000 2.125 98 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 98 A C 2.053 179.631 177.584 -0.009 0.000 1.156 98 A CA 0.779 52.812 52.037 -0.007 0.000 0.671 98 A CB -0.420 18.578 19.000 -0.003 0.000 0.794 98 A HN 0.238 nan 8.150 nan 0.000 0.459 99 L N -0.364 120.855 121.223 -0.007 0.000 2.034 99 L HA -0.142 4.198 4.340 -0.000 0.000 0.203 99 L C 2.385 179.245 176.870 -0.016 0.000 1.074 99 L CA 2.238 57.073 54.840 -0.008 0.000 0.748 99 L CB -1.405 40.652 42.059 -0.003 0.000 0.905 99 L HN 0.521 nan 8.230 nan 0.000 0.439 100 Q N -0.123 119.666 119.800 -0.018 0.000 2.112 100 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 100 Q C 2.155 178.126 176.000 -0.048 0.000 0.987 100 Q CA 2.099 57.883 55.803 -0.031 0.000 0.858 100 Q CB -0.171 28.549 28.738 -0.031 0.000 0.905 100 Q HN 0.558 nan 8.270 nan 0.000 0.420 101 I N 0.708 121.250 120.570 -0.047 0.000 2.202 101 I HA -0.270 3.899 4.170 -0.000 0.000 0.242 101 I C 2.601 178.692 176.117 -0.043 0.000 1.091 101 I CA 1.356 62.622 61.300 -0.056 0.000 1.368 101 I CB -0.440 37.532 38.000 -0.046 0.000 1.058 101 I HN 0.210 nan 8.210 nan 0.000 0.410 102 S N 0.458 116.140 115.700 -0.030 0.000 2.399 102 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 102 S C 1.155 175.740 174.600 -0.024 0.000 1.022 102 S CA 0.745 58.931 58.200 -0.023 0.000 0.983 102 S CB -0.436 62.755 63.200 -0.016 0.000 0.803 102 S HN 0.303 nan 8.310 nan 0.000 0.480 103 M N 3.958 123.542 119.600 -0.026 0.000 2.206 103 M HA 0.240 4.720 4.480 -0.000 0.000 0.353 103 M C -0.380 175.900 176.300 -0.033 0.000 1.242 103 M CA -0.454 54.832 55.300 -0.025 0.000 1.179 103 M CB 0.527 33.115 32.600 -0.019 0.000 1.374 103 M HN 0.281 nan 8.290 nan 0.000 0.427 104 N N 2.351 121.031 118.700 -0.034 0.000 2.024 104 N HA -0.079 4.660 4.740 -0.000 0.000 0.270 104 N C -0.643 174.836 175.510 -0.052 0.000 1.302 104 N CA 0.113 53.138 53.050 -0.043 0.000 1.120 104 N CB -0.435 38.032 38.487 -0.033 0.000 1.492 104 N HN 0.536 nan 8.380 nan 0.000 0.474 105 A N 2.071 124.848 122.820 -0.072 0.000 2.337 105 A HA 0.596 4.916 4.320 -0.000 0.000 0.329 105 A C -2.123 175.363 177.584 -0.164 0.000 1.146 105 A CA -1.734 50.248 52.037 -0.092 0.000 0.800 105 A CB 0.727 19.681 19.000 -0.077 0.000 1.220 105 A HN 0.258 nan 8.150 nan 0.000 0.472 106 P HA 0.070 nan 4.420 nan 0.000 0.262 106 P C -0.696 176.242 177.300 -0.604 0.000 1.151 106 P CA 0.459 63.355 63.100 -0.340 0.000 0.757 106 P CB 0.174 31.679 31.700 -0.325 0.000 0.754 107 V N 4.462 124.091 119.914 -0.476 0.000 2.459 107 V HA 0.276 4.396 4.120 -0.000 0.000 0.295 107 V C 0.834 176.733 176.094 -0.326 0.000 1.029 107 V CA -0.042 62.007 62.300 -0.417 0.000 0.874 107 V CB 1.286 33.003 31.823 -0.177 0.000 0.985 107 V HN 0.513 nan 8.190 nan 0.000 0.438 108 F N 2.255 122.206 119.950 0.002 0.000 2.383 108 F HA 0.164 4.691 4.527 0.000 0.000 0.287 108 F C 1.079 176.880 175.800 0.001 0.000 1.069 108 F CA 0.135 58.136 58.000 0.001 0.000 1.402 108 F CB 0.345 39.346 39.000 0.002 0.000 1.116 108 F HN 0.241 nan 8.300 nan 0.000 0.549 109 V N 0.896 120.913 119.914 0.171 0.000 3.003 109 V HA -0.063 4.057 4.120 -0.000 0.000 0.305 109 V C -0.540 175.592 176.094 0.063 0.000 1.078 109 V CA -0.529 61.830 62.300 0.098 0.000 1.083 109 V CB 0.659 32.524 31.823 0.071 0.000 1.039 109 V HN 0.026 nan 8.190 nan 0.000 0.481 110 D N 2.947 123.375 120.400 0.047 0.000 2.380 110 D HA 0.209 4.849 4.640 -0.000 0.000 0.270 110 D C -0.238 176.075 176.300 0.022 0.000 1.363 110 D CA -0.038 53.981 54.000 0.031 0.000 1.057 110 D CB -0.201 40.614 40.800 0.026 0.000 1.096 110 D HN 0.324 nan 8.370 nan 0.000 0.524 111 L N 1.852 123.085 121.223 0.016 0.000 2.704 111 L HA 0.054 4.393 4.340 -0.000 0.000 0.279 111 L C 1.335 178.209 176.870 0.006 0.000 1.147 111 L CA 0.368 55.212 54.840 0.008 0.000 0.994 111 L CB -0.346 41.713 42.059 -0.000 0.000 1.332 111 L HN 0.317 nan 8.230 nan 0.000 0.471 112 E N 3.235 123.439 120.200 0.007 0.000 2.651 112 E HA 0.099 4.449 4.350 -0.000 0.000 0.236 112 E C 1.173 177.775 176.600 0.003 0.000 1.422 112 E CA 0.421 56.824 56.400 0.006 0.000 1.534 112 E CB -0.427 29.277 29.700 0.007 0.000 1.381 112 E HN 0.997 nan 8.360 nan 0.000 0.435 113 G N 1.514 110.315 108.800 0.002 0.000 2.137 113 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.237 113 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.237 113 G C -0.230 174.670 174.900 -0.001 0.000 1.002 113 G CA 0.112 45.212 45.100 0.000 0.000 0.702 113 G HN 0.439 nan 8.290 nan 0.000 0.515 114 E N -0.361 119.838 120.200 -0.001 0.000 2.214 114 E HA 0.606 4.956 4.350 -0.000 0.000 0.274 114 E C 0.891 177.487 176.600 -0.006 0.000 0.977 114 E CA -0.085 56.313 56.400 -0.003 0.000 0.827 114 E CB 1.183 30.882 29.700 -0.002 0.000 1.130 114 E HN 0.368 nan 8.360 nan 0.000 0.394 115 T N -2.233 112.317 114.554 -0.007 0.000 3.209 115 T HA 0.082 4.431 4.350 -0.000 0.000 0.295 115 T C -0.245 174.449 174.700 -0.010 0.000 0.977 115 T CA -0.529 61.566 62.100 -0.009 0.000 0.922 115 T CB 0.105 68.968 68.868 -0.008 0.000 1.152 115 T HN 0.204 nan 8.240 nan 0.000 0.527 116 D N 3.201 123.595 120.400 -0.009 0.000 2.359 116 D HA 0.331 4.971 4.640 -0.000 0.000 0.230 116 D C -1.396 174.897 176.300 -0.010 0.000 1.118 116 D CA -2.541 51.454 54.000 -0.009 0.000 0.844 116 D CB 1.956 42.752 40.800 -0.006 0.000 1.059 116 D HN -0.052 nan 8.370 nan 0.000 0.493 117 P HA -0.158 nan 4.420 nan 0.000 0.227 117 P C 1.222 178.515 177.300 -0.011 0.000 1.145 117 P CA 0.311 63.401 63.100 -0.016 0.000 0.769 117 P CB 0.451 32.141 31.700 -0.017 0.000 0.769 118 L N -0.625 120.594 121.223 -0.008 0.000 2.168 118 L HA 0.154 4.494 4.340 -0.000 0.000 0.203 118 L C 2.528 179.396 176.870 -0.004 0.000 1.078 118 L CA 1.675 56.511 54.840 -0.005 0.000 0.780 118 L CB -0.731 41.325 42.059 -0.005 0.000 0.939 118 L HN -0.292 nan 8.230 nan 0.000 0.451 119 R N -1.131 119.366 120.500 -0.004 0.000 2.200 119 R HA 0.104 4.443 4.340 -0.000 0.000 0.208 119 R C 1.945 178.244 176.300 -0.000 0.000 1.033 119 R CA 0.735 56.834 56.100 -0.002 0.000 1.000 119 R CB -0.234 30.064 30.300 -0.002 0.000 0.906 119 R HN 0.282 nan 8.270 nan 0.000 0.462 120 I N 0.075 120.643 120.570 -0.003 0.000 2.252 120 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 120 I C 2.021 178.140 176.117 0.003 0.000 1.102 120 I CA 1.444 62.742 61.300 -0.002 0.000 1.385 120 I CB -0.448 37.545 38.000 -0.012 0.000 1.064 120 I HN 0.172 nan 8.210 nan 0.000 0.414 121 A N -0.328 122.493 122.820 0.002 0.000 1.972 121 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 121 A C 2.358 179.950 177.584 0.012 0.000 1.169 121 A CA 1.445 53.487 52.037 0.009 0.000 0.635 121 A CB -0.584 18.420 19.000 0.006 0.000 0.810 121 A HN 0.353 nan 8.150 nan 0.000 0.446 122 M N -0.940 118.665 119.600 0.008 0.000 2.159 122 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 122 M C 2.271 178.578 176.300 0.011 0.000 1.063 122 M CA 1.962 57.267 55.300 0.008 0.000 1.110 122 M CB -0.339 32.263 32.600 0.004 0.000 1.374 122 M HN 0.510 nan 8.290 nan 0.000 0.411 123 K N 0.612 121.020 120.400 0.013 0.000 2.116 123 K HA -0.119 4.200 4.320 -0.000 0.000 0.203 123 K C 1.490 178.104 176.600 0.024 0.000 1.052 123 K CA 1.079 57.376 56.287 0.016 0.000 0.952 123 K CB 0.100 32.609 32.500 0.016 0.000 0.729 123 K HN 0.310 nan 8.250 nan 0.000 0.446 124 E N 0.297 120.515 120.200 0.029 0.000 2.401 124 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 124 E C 1.498 178.121 176.600 0.039 0.000 1.023 124 E CA 0.442 56.868 56.400 0.044 0.000 0.859 124 E CB 0.154 29.885 29.700 0.052 0.000 0.780 124 E HN 0.181 nan 8.360 nan 0.000 0.523 125 L N -0.557 120.682 121.223 0.027 0.000 2.408 125 L HA 0.186 4.525 4.340 -0.000 0.000 0.215 125 L C 1.949 178.829 176.870 0.016 0.000 1.081 125 L CA 0.680 55.533 54.840 0.022 0.000 0.840 125 L CB 0.019 42.089 42.059 0.017 0.000 1.002 125 L HN -0.028 nan 8.230 nan 0.000 0.468 126 A N -0.315 122.514 122.820 0.015 0.000 1.858 126 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 126 A C 0.964 178.555 177.584 0.012 0.000 1.190 126 A CA 1.103 53.147 52.037 0.012 0.000 0.617 126 A CB -0.525 18.482 19.000 0.012 0.000 0.827 126 A HN 0.501 nan 8.150 nan 0.000 0.443 127 E N 0.712 120.922 120.200 0.018 0.000 1.986 127 E HA 0.251 4.601 4.350 -0.000 0.000 0.264 127 E C -0.926 175.687 176.600 0.021 0.000 1.023 127 E CA -0.339 56.071 56.400 0.017 0.000 0.834 127 E CB 0.564 30.277 29.700 0.021 0.000 1.111 127 E HN 0.290 nan 8.360 nan 0.000 0.417 128 K N 3.147 123.555 120.400 0.014 0.000 1.871 128 K HA -0.079 4.241 4.320 -0.000 0.000 0.214 128 K C -0.185 176.426 176.600 0.019 0.000 1.145 128 K CA 0.625 56.922 56.287 0.017 0.000 1.263 128 K CB -0.145 32.361 32.500 0.010 0.000 1.075 128 K HN 0.219 nan 8.250 nan 0.000 0.261 129 K N 2.979 123.400 120.400 0.036 0.000 2.679 129 K HA 0.326 4.646 4.320 -0.000 0.000 0.188 129 K C -0.865 175.787 176.600 0.088 0.000 1.055 129 K CA -0.221 56.093 56.287 0.045 0.000 1.006 129 K CB 0.628 33.159 32.500 0.052 0.000 1.317 129 K HN 0.263 nan 8.250 nan 0.000 0.584 130 I N 2.541 123.153 120.570 0.070 0.000 2.512 130 I HA 0.219 4.388 4.170 -0.000 0.000 0.287 130 I C -1.610 174.547 176.117 0.067 0.000 1.069 130 I CA -1.851 59.500 61.300 0.085 0.000 1.056 130 I CB 2.538 40.578 38.000 0.067 0.000 1.229 130 I HN 0.234 nan 8.210 nan 0.000 0.429 131 P HA 0.050 nan 4.420 nan 0.000 0.231 131 P C 0.135 177.463 177.300 0.048 0.000 1.168 131 P CA 0.655 63.789 63.100 0.057 0.000 0.779 131 P CB 0.443 32.191 31.700 0.080 0.000 0.844 132 L N 0.481 121.737 121.223 0.054 0.000 2.349 132 L HA 0.318 4.657 4.340 -0.000 0.000 0.275 132 L C 0.495 177.397 176.870 0.053 0.000 1.115 132 L CA -0.778 54.092 54.840 0.049 0.000 0.820 132 L CB 1.571 43.659 42.059 0.048 0.000 1.135 132 L HN -0.262 nan 8.230 nan 0.000 0.445 133 V N 5.276 125.220 119.914 0.050 0.000 2.370 133 V HA 0.337 4.456 4.120 -0.000 0.000 0.283 133 V C 0.338 176.472 176.094 0.068 0.000 1.023 133 V CA -0.604 61.735 62.300 0.064 0.000 0.857 133 V CB 1.246 33.102 31.823 0.055 0.000 0.985 133 V HN 0.432 nan 8.190 nan 0.000 0.443 134 I N 7.089 127.714 120.570 0.092 0.000 2.598 134 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 134 I C 0.694 176.860 176.117 0.083 0.000 1.140 134 I CA 0.468 61.819 61.300 0.085 0.000 1.420 134 I CB 0.500 38.555 38.000 0.092 0.000 1.387 134 I HN 0.643 nan 8.210 nan 0.000 0.553 135 R N 7.153 127.671 120.500 0.030 0.000 2.278 135 R HA 0.325 4.665 4.340 -0.000 0.000 0.322 135 R C -0.471 175.795 176.300 -0.056 0.000 1.058 135 R CA -0.732 55.333 56.100 -0.059 0.000 0.991 135 R CB 0.544 30.700 30.300 -0.240 0.000 1.140 135 R HN 0.548 nan 8.270 nan 0.000 0.518 136 R N 2.904 123.408 120.500 0.006 0.000 2.389 136 R HA 0.140 4.480 4.340 -0.000 0.000 0.295 136 R C -0.874 175.432 176.300 0.010 0.000 1.075 136 R CA 0.046 56.173 56.100 0.046 0.000 1.005 136 R CB 0.616 30.938 30.300 0.035 0.000 0.987 136 R HN 0.417 nan 8.270 nan 0.000 0.452 137 Y N 2.156 122.507 120.300 0.085 0.000 2.387 137 Y HA 0.375 4.925 4.550 -0.001 0.000 0.330 137 Y C 0.148 176.098 175.900 0.083 0.000 1.133 137 Y CA -0.690 57.479 58.100 0.115 0.000 1.152 137 Y CB 1.262 39.761 38.460 0.065 0.000 1.215 137 Y HN 0.270 nan 8.280 nan 0.000 0.466 138 L N 4.875 126.249 121.223 0.251 0.000 2.329 138 L HA 0.396 4.735 4.340 -0.000 0.000 0.279 138 L C -1.646 175.306 176.870 0.138 0.000 1.014 138 L CA -1.929 53.000 54.840 0.148 0.000 0.814 138 L CB 1.588 43.708 42.059 0.101 0.000 1.257 138 L HN 0.438 nan 8.230 nan 0.000 0.424 139 P HA -0.295 nan 4.420 nan 0.000 0.225 139 P C 0.997 178.338 177.300 0.068 0.000 1.154 139 P CA 1.787 64.924 63.100 0.062 0.000 0.933 139 P CB -0.008 31.715 31.700 0.039 0.000 0.790 140 D N -1.864 118.576 120.400 0.067 0.000 2.351 140 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 140 D C 1.467 177.820 176.300 0.087 0.000 0.968 140 D CA 1.813 55.850 54.000 0.061 0.000 0.899 140 D CB -0.407 40.420 40.800 0.044 0.000 0.907 140 D HN 0.353 nan 8.370 nan 0.000 0.514 141 G N 0.504 109.387 108.800 0.139 0.000 2.698 141 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.200 141 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.200 141 G C 0.133 175.215 174.900 0.303 0.000 2.083 141 G CA 0.394 45.622 45.100 0.214 0.000 1.629 141 G HN 0.847 nan 8.290 nan 0.000 0.565 142 S N 1.865 117.664 115.700 0.166 0.000 2.599 142 S HA 0.419 4.889 4.470 -0.000 0.000 0.303 142 S C 0.233 174.855 174.600 0.037 0.000 1.267 142 S CA 0.753 58.977 58.200 0.040 0.000 1.055 142 S CB -0.121 63.035 63.200 -0.074 0.000 0.790 142 S HN 1.650 nan 8.310 nan 0.000 0.500 143 F N -0.600 119.309 119.950 -0.068 0.000 2.585 143 F HA 0.878 5.405 4.527 -0.000 0.000 0.350 143 F C 0.010 175.754 175.800 -0.093 0.000 1.074 143 F CA -1.552 56.337 58.000 -0.183 0.000 1.032 143 F CB 1.056 39.708 39.000 -0.580 0.000 1.330 143 F HN 0.601 nan 8.300 nan 0.000 0.495 144 E N 0.197 120.509 120.200 0.186 0.000 2.275 144 E HA 0.258 4.608 4.350 -0.000 0.000 0.270 144 E C -1.202 175.585 176.600 0.312 0.000 0.882 144 E CA -0.510 56.015 56.400 0.208 0.000 0.758 144 E CB 1.900 31.729 29.700 0.216 0.000 1.195 144 E HN 0.712 nan 8.360 nan 0.000 0.419 145 D N 2.311 122.899 120.400 0.314 0.000 1.971 145 D HA 0.223 4.863 4.640 -0.000 0.000 0.300 145 D C -0.828 175.742 176.300 0.450 0.000 1.091 145 D CA 0.988 55.150 54.000 0.269 0.000 0.835 145 D CB 0.108 40.985 40.800 0.129 0.000 1.002 145 D HN 0.430 nan 8.370 nan 0.000 0.343 146 W N -0.828 120.485 121.300 0.021 0.000 3.078 146 W HA -0.108 4.552 4.660 -0.001 0.000 0.464 146 W C -0.309 176.216 176.519 0.010 0.000 1.856 146 W CA -0.335 57.017 57.345 0.013 0.000 0.459 146 W CB -1.602 27.867 29.460 0.016 0.000 2.859 146 W HN 0.170 nan 8.180 nan 0.000 0.416 147 S N 0.454 116.257 115.700 0.171 0.000 2.681 147 S HA 0.713 5.182 4.470 -0.000 0.000 0.299 147 S C 0.355 175.029 174.600 0.124 0.000 1.113 147 S CA -0.407 57.862 58.200 0.116 0.000 1.013 147 S CB 1.946 65.175 63.200 0.049 0.000 1.076 147 S HN 0.690 nan 8.310 nan 0.000 0.534 148 V N 1.254 121.220 119.914 0.087 0.000 2.720 148 V HA -0.094 4.025 4.120 -0.000 0.000 0.256 148 V C 2.535 178.660 176.094 0.051 0.000 1.082 148 V CA 2.196 64.538 62.300 0.069 0.000 1.101 148 V CB -1.290 30.565 31.823 0.054 0.000 0.693 148 V HN 1.011 nan 8.190 nan 0.000 0.479 149 E N 0.125 120.349 120.200 0.041 0.000 2.170 149 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 149 E C 2.209 178.820 176.600 0.019 0.000 0.981 149 E CA 0.768 57.179 56.400 0.019 0.000 0.830 149 E CB 0.113 29.814 29.700 0.002 0.000 0.775 149 E HN 0.707 nan 8.360 nan 0.000 0.470 150 E N -0.210 120.013 120.200 0.037 0.000 2.230 150 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 150 E C 0.071 176.755 176.600 0.140 0.000 0.987 150 E CA -0.025 56.394 56.400 0.031 0.000 0.841 150 E CB 0.312 29.983 29.700 -0.049 0.000 0.783 150 E HN 0.162 nan 8.360 nan 0.000 0.481 151 L N 1.689 123.017 121.223 0.174 0.000 2.349 151 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 151 L C -0.059 176.810 176.870 -0.002 0.000 1.115 151 L CA -0.314 54.621 54.840 0.159 0.000 0.820 151 L CB 1.234 43.371 42.059 0.129 0.000 1.135 151 L HN 0.068 nan 8.230 nan 0.000 0.445 152 I N 3.904 124.393 120.570 -0.135 0.000 2.347 152 I HA 0.066 4.236 4.170 -0.000 0.000 0.294 152 I C -0.016 175.937 176.117 -0.273 0.000 1.090 152 I CA -0.357 60.773 61.300 -0.283 0.000 1.314 152 I CB 0.695 38.342 38.000 -0.589 0.000 1.423 152 I HN 0.239 nan 8.210 nan 0.000 0.503 153 V N 6.296 126.136 119.914 -0.124 0.000 2.715 153 V HA 0.170 4.290 4.120 -0.000 0.000 0.299 153 V C 0.125 176.198 176.094 -0.036 0.000 1.054 153 V CA 0.405 62.670 62.300 -0.058 0.000 1.077 153 V CB 1.128 32.939 31.823 -0.020 0.000 0.972 153 V HN 0.701 nan 8.190 nan 0.000 0.484 154 D N 0.000 120.418 120.400 0.030 0.000 6.856 154 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 154 D CA 0.000 54.050 54.000 0.084 0.000 0.868 154 D CB 0.000 40.932 40.800 0.220 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683