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 3fd4_1_A DATA FIRST_RESID 83 DATA SEQUENCE PTLHTFQVPQ NYTKANcTYc NTREYTFSYK GCcFYFTKKK HTWNGcFQAc DATA SEQUENCE AELYPcTYFY GPTPDILPVV TRNLNAIESL WVGVYRVGEG NWTSLDGGTF DATA SEQUENCE KVYQIFGSHc TYVSKFSTVP VSHHEcSFLK PcLcVSQRSN 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 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P C 0.000 177.255 177.300 -0.074 0.000 1.155 83 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 83 P CB 0.000 31.672 31.700 -0.046 0.000 0.726 84 T N 0.144 114.658 114.554 -0.067 0.000 2.769 84 T HA 0.696 5.042 4.350 -0.008 0.000 0.306 84 T C -1.736 172.957 174.700 -0.011 0.000 1.400 84 T CA -0.700 61.342 62.100 -0.096 0.000 1.007 84 T CB 1.009 69.738 68.868 -0.231 0.000 1.392 84 T HN 0.249 nan 8.240 nan 0.000 0.500 85 L N 1.806 123.040 121.223 0.017 0.000 2.334 85 L HA 0.800 5.135 4.340 -0.008 0.000 0.270 85 L C 0.704 177.717 176.870 0.239 0.000 1.018 85 L CA -1.099 53.838 54.840 0.163 0.000 0.811 85 L CB 1.097 43.224 42.059 0.112 0.000 1.271 85 L HN 0.811 nan 8.230 nan 0.000 0.443 86 H N -0.143 118.964 119.070 0.061 0.000 2.465 86 H HA 0.215 4.766 4.556 -0.009 0.000 0.367 86 H C 0.421 175.813 175.328 0.108 0.000 1.737 86 H CA 0.033 56.136 56.048 0.092 0.000 1.447 86 H CB -0.334 29.463 29.762 0.058 0.000 1.620 86 H HN 0.903 nan 8.280 nan 0.000 0.587 87 T N -2.553 112.086 114.554 0.141 0.000 7.679 87 T HA -0.266 4.079 4.350 -0.008 0.000 0.300 87 T C -0.019 174.753 174.700 0.119 0.000 2.098 87 T CA 1.508 63.647 62.100 0.065 0.000 3.313 87 T CB -2.127 66.728 68.868 -0.022 0.000 1.898 87 T HN 0.667 nan 8.240 nan 0.000 1.144 88 F N 3.804 123.768 119.950 0.023 0.000 2.421 88 F HA 0.595 5.117 4.527 -0.008 0.000 0.337 88 F C 0.088 175.901 175.800 0.023 0.000 1.105 88 F CA -0.509 57.501 58.000 0.017 0.000 1.049 88 F CB 0.938 39.947 39.000 0.017 0.000 1.139 88 F HN 0.295 nan 8.300 nan 0.000 0.479 89 Q N 4.982 124.266 119.800 -0.861 0.000 2.578 89 Q HA 0.645 4.981 4.340 -0.008 0.000 0.284 89 Q C -1.901 173.701 176.000 -0.663 0.000 0.960 89 Q CA -1.272 54.199 55.803 -0.554 0.000 0.809 89 Q CB 2.179 30.796 28.738 -0.201 0.000 1.462 89 Q HN 0.655 nan 8.270 nan 0.000 0.392 90 V N -3.058 116.630 119.914 -0.378 0.000 3.074 90 V HA 0.739 4.855 4.120 -0.008 0.000 0.314 90 V C -2.676 173.322 176.094 -0.161 0.000 1.117 90 V CA -2.428 59.715 62.300 -0.263 0.000 1.014 90 V CB 0.971 32.685 31.823 -0.183 0.000 1.057 90 V HN 0.720 nan 8.190 nan 0.000 0.438 91 P HA 0.262 nan 4.420 nan 0.000 0.267 91 P C -0.795 176.416 177.300 -0.149 0.000 1.205 91 P CA 0.100 63.132 63.100 -0.113 0.000 0.765 91 P CB 0.236 31.873 31.700 -0.105 0.000 0.828 92 Q N 2.120 121.816 119.800 -0.174 0.000 2.293 92 Q HA 0.211 4.547 4.340 -0.008 0.000 0.251 92 Q C 0.022 175.698 176.000 -0.541 0.000 0.930 92 Q CA -0.234 55.364 55.803 -0.342 0.000 0.893 92 Q CB 0.878 29.392 28.738 -0.374 0.000 1.215 92 Q HN 0.382 nan 8.270 nan 0.000 0.425 93 N N 1.107 119.484 118.700 -0.539 0.000 2.498 93 N HA 0.280 5.016 4.740 -0.008 0.000 0.287 93 N C -1.688 173.396 175.510 -0.709 0.000 1.097 93 N CA -0.020 52.744 53.050 -0.476 0.000 0.973 93 N CB 0.563 38.896 38.487 -0.257 0.000 1.153 93 N HN 0.306 nan 8.380 nan 0.000 0.472 94 Y N -0.082 120.073 120.300 -0.241 0.000 2.499 94 Y HA 0.448 4.993 4.550 -0.008 0.000 0.347 94 Y C 0.406 176.257 175.900 -0.082 0.000 0.987 94 Y CA -0.877 57.127 58.100 -0.159 0.000 1.044 94 Y CB 2.225 40.564 38.460 -0.200 0.000 1.245 94 Y HN 0.511 nan 8.280 nan 0.000 0.461 95 T N 0.617 115.248 114.554 0.129 0.000 2.906 95 T HA 0.371 4.716 4.350 -0.008 0.000 0.295 95 T C -0.903 173.789 174.700 -0.014 0.000 1.075 95 T CA -1.174 60.961 62.100 0.058 0.000 1.005 95 T CB 1.569 70.441 68.868 0.005 0.000 1.136 95 T HN 0.678 nan 8.240 nan 0.000 0.498 96 K N 1.970 122.271 120.400 -0.165 0.000 2.527 96 K HA 0.384 4.699 4.320 -0.008 0.000 0.278 96 K C 0.360 176.729 176.600 -0.386 0.000 0.981 96 K CA -0.231 55.690 56.287 -0.610 0.000 1.009 96 K CB 0.126 32.305 32.500 -0.536 0.000 0.895 96 K HN 0.821 nan 8.250 nan 0.000 0.493 97 A N 3.366 125.923 122.820 -0.438 0.000 2.445 97 A HA 0.020 4.336 4.320 -0.008 0.000 0.242 97 A C 0.660 178.219 177.584 -0.041 0.000 1.075 97 A CA -0.162 51.834 52.037 -0.069 0.000 0.777 97 A CB 0.173 19.255 19.000 0.137 0.000 1.013 97 A HN 1.051 nan 8.150 nan 0.000 0.493 98 N N -0.126 118.577 118.700 0.003 0.000 2.299 98 N HA 0.011 4.746 4.740 -0.008 0.000 0.187 98 N C 0.293 175.830 175.510 0.045 0.000 1.099 98 N CA 0.355 53.416 53.050 0.020 0.000 0.867 98 N CB 0.038 38.531 38.487 0.010 0.000 0.974 98 N HN 0.853 nan 8.380 nan 0.000 0.477 99 c N -0.945 117.694 118.600 0.065 0.000 2.349 99 c HA 0.624 5.190 4.570 -0.008 0.000 0.361 99 c C 0.464 174.618 174.090 0.107 0.000 1.189 99 c CA -0.707 55.666 56.329 0.075 0.000 2.155 99 c CB 0.968 43.517 42.510 0.066 0.000 2.336 99 c HN -0.033 nan 8.230 nan 0.000 0.540 100 T N 1.604 116.222 114.554 0.106 0.000 2.794 100 T HA 0.658 5.004 4.350 -0.008 0.000 0.280 100 T C -1.438 173.375 174.700 0.188 0.000 0.987 100 T CA 0.087 62.256 62.100 0.114 0.000 0.993 100 T CB 0.372 69.279 68.868 0.066 0.000 0.939 100 T HN 0.825 nan 8.240 nan 0.000 0.449 101 Y N 2.182 122.496 120.300 0.023 0.000 2.641 101 Y HA 0.537 5.082 4.550 -0.009 0.000 0.333 101 Y C -1.449 174.457 175.900 0.010 0.000 1.174 101 Y CA -1.356 56.754 58.100 0.018 0.000 1.057 101 Y CB 1.286 39.766 38.460 0.035 0.000 1.322 101 Y HN 0.827 nan 8.280 nan 0.000 0.457 102 c N 5.631 123.650 118.600 -0.967 0.000 2.871 102 c HA 0.464 5.030 4.570 -0.008 0.000 0.378 102 c C -1.661 171.885 174.090 -0.906 0.000 1.052 102 c CA -0.789 55.144 56.329 -0.660 0.000 1.250 102 c CB 0.753 43.040 42.510 -0.371 0.000 1.689 102 c HN 0.853 nan 8.230 nan 0.000 0.506 103 N N 2.890 121.294 118.700 -0.493 0.000 2.439 103 N HA 0.119 4.854 4.740 -0.008 0.000 0.243 103 N C 1.186 176.645 175.510 -0.085 0.000 1.088 103 N CA 0.704 53.550 53.050 -0.341 0.000 0.940 103 N CB 1.604 39.771 38.487 -0.533 0.000 1.180 103 N HN 0.916 nan 8.380 nan 0.000 0.505 104 T N 1.630 116.141 114.554 -0.072 0.000 3.118 104 T HA 0.094 4.440 4.350 -0.008 0.000 0.260 104 T C 1.226 175.866 174.700 -0.100 0.000 1.139 104 T CA 0.719 62.873 62.100 0.091 0.000 1.085 104 T CB 0.123 69.028 68.868 0.061 0.000 0.934 104 T HN 0.357 nan 8.240 nan 0.000 0.518 105 R N 0.134 120.551 120.500 -0.138 0.000 2.237 105 R HA 0.291 4.627 4.340 -0.008 0.000 0.195 105 R C 1.380 177.555 176.300 -0.209 0.000 0.956 105 R CA 0.599 56.597 56.100 -0.170 0.000 1.029 105 R CB 0.059 30.315 30.300 -0.074 0.000 0.972 105 R HN 0.420 nan 8.270 nan 0.000 0.493 106 E N -0.017 120.088 120.200 -0.158 0.000 2.526 106 E HA 0.055 4.401 4.350 -0.008 0.000 0.208 106 E C -0.587 175.999 176.600 -0.022 0.000 0.997 106 E CA -0.265 56.111 56.400 -0.040 0.000 0.961 106 E CB 0.299 30.085 29.700 0.143 0.000 1.030 106 E HN 0.183 nan 8.360 nan 0.000 0.483 107 Y N -1.838 118.379 120.300 -0.140 0.000 2.357 107 Y HA 0.243 4.789 4.550 -0.007 0.000 0.340 107 Y C 1.452 177.193 175.900 -0.266 0.000 1.260 107 Y CA -0.275 57.577 58.100 -0.413 0.000 1.425 107 Y CB 0.072 38.116 38.460 -0.692 0.000 1.326 107 Y HN -0.300 nan 8.280 nan 0.000 0.580 108 T N 1.988 116.448 114.554 -0.157 0.000 2.732 108 T HA 0.042 4.387 4.350 -0.008 0.000 0.261 108 T C -0.331 174.422 174.700 0.089 0.000 1.040 108 T CA 1.656 63.645 62.100 -0.185 0.000 1.145 108 T CB -0.486 68.006 68.868 -0.626 0.000 0.866 108 T HN 0.675 nan 8.240 nan 0.000 0.427 109 F N -0.904 119.070 119.950 0.041 0.000 2.713 109 F HA 0.759 5.281 4.527 -0.008 0.000 0.311 109 F C -0.919 174.886 175.800 0.007 0.000 1.141 109 F CA -1.505 56.568 58.000 0.121 0.000 0.939 109 F CB 1.487 40.445 39.000 -0.071 0.000 1.325 109 F HN -0.184 nan 8.300 nan 0.000 0.453 110 S N 1.306 116.992 115.700 -0.023 0.000 2.536 110 S HA 0.812 5.278 4.470 -0.008 0.000 0.298 110 S C -2.186 172.568 174.600 0.256 0.000 1.083 110 S CA -0.413 57.643 58.200 -0.240 0.000 0.995 110 S CB 1.409 64.190 63.200 -0.698 0.000 1.058 110 S HN 0.972 nan 8.310 nan 0.000 0.488 111 Y N 2.471 122.840 120.300 0.115 0.000 2.409 111 Y HA 0.289 4.834 4.550 -0.008 0.000 0.321 111 Y C -0.610 175.380 175.900 0.150 0.000 1.209 111 Y CA -0.772 57.434 58.100 0.176 0.000 1.086 111 Y CB 0.792 39.425 38.460 0.288 0.000 1.320 111 Y HN 0.893 nan 8.280 nan 0.000 0.440 112 K N 4.273 124.437 120.400 -0.394 0.000 3.148 112 K HA -0.198 4.117 4.320 -0.008 0.000 0.267 112 K C 0.815 177.335 176.600 -0.133 0.000 0.996 112 K CA 1.143 57.238 56.287 -0.319 0.000 0.737 112 K CB -1.703 30.577 32.500 -0.367 0.000 1.308 112 K HN 1.689 nan 8.250 nan 0.000 0.470 113 G N -1.279 107.449 108.800 -0.120 0.000 2.155 113 G HA2 -0.376 3.580 3.960 -0.008 0.000 0.257 113 G HA3 -0.376 3.580 3.960 -0.008 0.000 0.257 113 G C 0.188 174.996 174.900 -0.152 0.000 0.983 113 G CA 0.424 45.456 45.100 -0.114 0.000 0.676 113 G HN 0.489 nan 8.290 nan 0.000 0.528 114 C N -0.126 119.064 119.300 -0.184 0.000 2.507 114 C HA 0.691 5.147 4.460 -0.008 0.000 0.319 114 C C 0.717 175.355 174.990 -0.586 0.000 1.208 114 C CA -0.779 58.001 59.018 -0.396 0.000 1.619 114 C CB 1.381 28.804 27.740 -0.528 0.000 2.230 114 C HN 0.560 nan 8.230 nan 0.000 0.492 115 c N 2.810 120.968 118.600 -0.738 0.000 2.295 115 c HA 0.681 5.247 4.570 -0.008 0.000 0.331 115 c C -0.457 172.993 174.090 -1.067 0.000 1.280 115 c CA -0.386 55.439 56.329 -0.840 0.000 1.746 115 c CB -1.077 41.024 42.510 -0.681 0.000 2.328 115 c HN 0.735 nan 8.230 nan 0.000 0.521 116 F N 2.383 121.747 119.950 -0.977 0.000 2.480 116 F HA 0.596 5.117 4.527 -0.009 0.000 0.329 116 F C -0.236 175.096 175.800 -0.779 0.000 1.091 116 F CA -0.534 56.968 58.000 -0.829 0.000 0.972 116 F CB 0.956 39.254 39.000 -1.170 0.000 1.150 116 F HN 0.484 nan 8.300 nan 0.000 0.467 117 Y N 2.391 122.736 120.300 0.074 0.000 2.373 117 Y HA 0.501 5.047 4.550 -0.007 0.000 0.336 117 Y C -1.046 175.086 175.900 0.386 0.000 0.979 117 Y CA -1.505 56.678 58.100 0.138 0.000 1.080 117 Y CB 0.988 39.562 38.460 0.189 0.000 1.190 117 Y HN 0.265 nan 8.280 nan 0.000 0.446 118 F N 1.732 121.847 119.950 0.275 0.000 2.411 118 F HA 0.307 4.828 4.527 -0.010 0.000 0.355 118 F C 0.887 176.804 175.800 0.195 0.000 1.117 118 F CA -1.893 56.239 58.000 0.219 0.000 1.139 118 F CB 0.531 39.638 39.000 0.178 0.000 1.120 118 F HN 0.416 nan 8.300 nan 0.000 0.493 119 T N -0.007 114.746 114.554 0.331 0.000 2.940 119 T HA 0.129 4.474 4.350 -0.008 0.000 0.309 119 T C 1.151 175.964 174.700 0.188 0.000 1.056 119 T CA -0.513 61.720 62.100 0.222 0.000 1.137 119 T CB 1.092 70.064 68.868 0.174 0.000 0.976 119 T HN 0.561 nan 8.240 nan 0.000 0.547 120 K N 1.628 122.112 120.400 0.141 0.000 2.031 120 K HA 0.020 4.336 4.320 -0.008 0.000 0.205 120 K C 0.825 177.460 176.600 0.057 0.000 1.049 120 K CA 1.050 57.397 56.287 0.100 0.000 0.939 120 K CB -0.028 32.518 32.500 0.076 0.000 0.717 120 K HN 0.770 nan 8.250 nan 0.000 0.438 121 K N 1.566 121.991 120.400 0.042 0.000 2.185 121 K HA 0.193 4.509 4.320 -0.008 0.000 0.271 121 K C -0.720 175.808 176.600 -0.121 0.000 1.013 121 K CA -0.387 55.861 56.287 -0.065 0.000 0.943 121 K CB 1.011 33.434 32.500 -0.128 0.000 0.998 121 K HN -0.185 nan 8.250 nan 0.000 0.468 122 K N 2.142 122.421 120.400 -0.201 0.000 2.118 122 K HA 0.282 4.598 4.320 -0.008 0.000 0.267 122 K C -0.296 176.076 176.600 -0.379 0.000 0.991 122 K CA -0.664 55.536 56.287 -0.144 0.000 0.916 122 K CB 0.772 33.232 32.500 -0.067 0.000 1.041 122 K HN 0.537 nan 8.250 nan 0.000 0.455 123 H N -0.411 118.706 119.070 0.079 0.000 2.949 123 H HA 0.187 4.741 4.556 -0.004 0.000 0.356 123 H C -0.169 175.277 175.328 0.197 0.000 1.212 123 H CA -0.793 55.295 56.048 0.067 0.000 1.136 123 H CB 1.880 31.619 29.762 -0.038 0.000 1.869 123 H HN 0.765 nan 8.280 nan 0.000 0.556 124 T N -2.595 112.106 114.554 0.245 0.000 2.766 124 T HA -0.040 4.305 4.350 -0.008 0.000 0.295 124 T C 1.174 175.815 174.700 -0.099 0.000 1.024 124 T CA -0.611 61.602 62.100 0.187 0.000 1.018 124 T CB 0.989 69.930 68.868 0.122 0.000 1.002 124 T HN 0.755 nan 8.240 nan 0.000 0.532 125 W N 1.717 122.582 121.300 -0.726 0.000 2.358 125 W HA -0.119 4.537 4.660 -0.007 0.000 0.303 125 W C 2.213 178.461 176.519 -0.451 0.000 1.208 125 W CA 1.557 58.216 57.345 -1.143 0.000 1.274 125 W CB -0.417 28.118 29.460 -1.542 0.000 1.138 125 W HN 0.840 nan 8.180 nan 0.000 0.515 126 N N -0.230 118.451 118.700 -0.032 0.000 2.250 126 N HA -0.044 4.692 4.740 -0.008 0.000 0.181 126 N C 2.078 177.483 175.510 -0.175 0.000 1.017 126 N CA 1.972 55.018 53.050 -0.006 0.000 0.866 126 N CB -1.014 37.665 38.487 0.319 0.000 0.985 126 N HN 0.142 nan 8.380 nan 0.000 0.429 127 G N 0.024 108.728 108.800 -0.159 0.000 2.562 127 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.223 127 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.223 127 G C 1.634 176.235 174.900 -0.498 0.000 1.102 127 G CA 1.222 46.204 45.100 -0.196 0.000 0.742 127 G HN 0.474 nan 8.290 nan 0.000 0.587 128 c N -0.242 117.854 118.600 -0.840 0.000 2.432 128 c HA 0.089 4.654 4.570 -0.008 0.000 0.280 128 c C 2.478 175.808 174.090 -1.268 0.000 1.353 128 c CA 0.243 55.775 56.329 -1.328 0.000 1.766 128 c CB -1.277 39.821 42.510 -2.354 0.000 1.924 128 c HN 0.476 nan 8.230 nan 0.000 0.509 129 F N 0.854 120.223 119.950 -0.968 0.000 2.102 129 F HA -0.221 4.301 4.527 -0.008 0.000 0.298 129 F C 2.716 178.076 175.800 -0.734 0.000 1.105 129 F CA 2.125 59.580 58.000 -0.907 0.000 1.239 129 F CB -0.495 37.604 39.000 -1.502 0.000 0.991 129 F HN 0.238 nan 8.300 nan 0.000 0.474 130 Q N 0.263 119.850 119.800 -0.354 0.000 2.096 130 Q HA -0.055 4.281 4.340 -0.008 0.000 0.197 130 Q C 2.248 178.126 176.000 -0.203 0.000 0.964 130 Q CA 1.142 56.869 55.803 -0.126 0.000 0.838 130 Q CB -0.204 28.532 28.738 -0.002 0.000 0.906 130 Q HN 0.311 nan 8.270 nan 0.000 0.444 131 A N 0.330 122.919 122.820 -0.385 0.000 1.865 131 A HA -0.231 4.085 4.320 -0.008 0.000 0.217 131 A C 2.358 179.731 177.584 -0.352 0.000 1.191 131 A CA 1.604 53.350 52.037 -0.486 0.000 0.623 131 A CB -1.237 17.114 19.000 -1.081 0.000 0.826 131 A HN 0.654 nan 8.150 nan 0.000 0.444 132 c N -0.975 117.412 118.600 -0.354 0.000 2.429 132 c HA 0.039 4.605 4.570 -0.008 0.000 0.277 132 c C 3.311 177.337 174.090 -0.107 0.000 1.262 132 c CA 0.714 56.923 56.329 -0.199 0.000 1.733 132 c CB -1.472 40.967 42.510 -0.118 0.000 2.010 132 c HN 0.704 nan 8.230 nan 0.000 0.483 133 A N 0.442 123.224 122.820 -0.063 0.000 1.978 133 A HA -0.214 4.101 4.320 -0.008 0.000 0.220 133 A C 1.928 179.494 177.584 -0.029 0.000 1.170 133 A CA 1.730 53.780 52.037 0.023 0.000 0.636 133 A CB -0.474 18.585 19.000 0.097 0.000 0.810 133 A HN 0.767 nan 8.150 nan 0.000 0.448 134 E N -1.196 118.950 120.200 -0.090 0.000 2.474 134 E HA 0.103 4.448 4.350 -0.008 0.000 0.194 134 E C 1.583 178.063 176.600 -0.201 0.000 1.041 134 E CA -0.061 56.272 56.400 -0.112 0.000 0.874 134 E CB 0.046 29.689 29.700 -0.096 0.000 0.914 134 E HN 0.511 nan 8.360 nan 0.000 0.498 135 L N -0.091 120.966 121.223 -0.277 0.000 2.005 135 L HA -0.056 4.279 4.340 -0.008 0.000 0.207 135 L C 0.000 176.357 176.870 -0.855 0.000 1.072 135 L CA 1.708 56.232 54.840 -0.527 0.000 0.744 135 L CB 0.172 41.932 42.059 -0.498 0.000 0.895 135 L HN -0.037 nan 8.230 nan 0.000 0.433 136 Y N -2.711 117.483 120.300 -0.177 0.000 2.655 136 Y HA 0.455 5.003 4.550 -0.004 0.000 0.336 136 Y C -2.284 173.537 175.900 -0.131 0.000 1.154 136 Y CA -2.578 55.440 58.100 -0.138 0.000 1.055 136 Y CB 0.353 38.780 38.460 -0.055 0.000 1.295 136 Y HN -0.208 nan 8.280 nan 0.000 0.465 137 P HA 0.067 nan 4.420 nan 0.000 0.269 137 P C -0.528 176.808 177.300 0.061 0.000 1.209 137 P CA 0.335 63.365 63.100 -0.116 0.000 0.776 137 P CB 0.331 31.795 31.700 -0.394 0.000 0.876 138 c N 0.403 119.063 118.600 0.100 0.000 4.456 138 c HA -0.105 4.460 4.570 -0.008 0.000 0.288 138 c C 0.570 174.821 174.090 0.268 0.000 1.374 138 c CA 0.843 57.282 56.329 0.184 0.000 1.956 138 c CB -3.192 39.443 42.510 0.209 0.000 1.255 138 c HN 0.642 nan 8.230 nan 0.000 0.788 139 T N 0.143 114.834 114.554 0.227 0.000 2.855 139 T HA 0.725 5.071 4.350 -0.008 0.000 0.281 139 T C -0.526 174.346 174.700 0.287 0.000 1.007 139 T CA -0.185 62.026 62.100 0.184 0.000 1.009 139 T CB 1.762 70.651 68.868 0.036 0.000 0.983 139 T HN 0.555 nan 8.240 nan 0.000 0.455 140 Y N 0.094 120.464 120.300 0.117 0.000 2.677 140 Y HA 0.788 5.334 4.550 -0.008 0.000 0.334 140 Y C -1.172 174.857 175.900 0.216 0.000 1.154 140 Y CA -2.057 56.133 58.100 0.150 0.000 1.070 140 Y CB 0.779 39.353 38.460 0.190 0.000 1.294 140 Y HN 0.444 nan 8.280 nan 0.000 0.475 141 F N 3.062 123.068 119.950 0.094 0.000 2.467 141 F HA 0.337 4.862 4.527 -0.003 0.000 0.362 141 F C -1.001 174.853 175.800 0.091 0.000 1.090 141 F CA -1.471 56.466 58.000 -0.105 0.000 1.202 141 F CB 0.108 38.774 39.000 -0.557 0.000 1.113 141 F HN 0.536 nan 8.300 nan 0.000 0.541 142 Y N 4.753 125.040 120.300 -0.021 0.000 2.352 142 Y HA 0.609 5.154 4.550 -0.008 0.000 0.339 142 Y C -0.036 175.814 175.900 -0.083 0.000 0.992 142 Y CA -1.107 56.980 58.100 -0.021 0.000 1.100 142 Y CB 1.551 40.031 38.460 0.034 0.000 1.192 142 Y HN 0.735 nan 8.280 nan 0.000 0.458 143 G N 7.812 116.090 108.800 -0.870 0.000 2.356 143 G HA2 0.379 4.335 3.960 -0.008 0.000 0.312 143 G HA3 0.379 4.335 3.960 -0.008 0.000 0.312 143 G C -2.961 171.443 174.900 -0.826 0.000 1.096 143 G CA -1.683 42.942 45.100 -0.790 0.000 0.950 143 G HN 0.517 nan 8.290 nan 0.000 0.428 144 P HA 0.114 nan 4.420 nan 0.000 0.271 144 P C 0.701 178.186 177.300 0.308 0.000 1.226 144 P CA 0.052 63.225 63.100 0.122 0.000 0.765 144 P CB 0.945 32.776 31.700 0.219 0.000 0.835 145 T N 1.442 116.193 114.554 0.329 0.000 2.788 145 T HA 0.286 4.632 4.350 -0.008 0.000 0.280 145 T C -1.792 172.992 174.700 0.141 0.000 0.984 145 T CA -1.868 60.343 62.100 0.186 0.000 0.972 145 T CB -0.065 68.888 68.868 0.142 0.000 1.039 145 T HN 0.103 nan 8.240 nan 0.000 0.530 146 P HA -0.017 nan 4.420 nan 0.000 0.220 146 P C 0.994 178.333 177.300 0.065 0.000 1.148 146 P CA 0.821 63.949 63.100 0.048 0.000 0.803 146 P CB 0.017 31.724 31.700 0.012 0.000 0.782 147 D N -1.026 119.434 120.400 0.099 0.000 2.162 147 D HA -0.098 4.537 4.640 -0.008 0.000 0.203 147 D C 1.700 178.099 176.300 0.165 0.000 0.967 147 D CA 1.018 55.099 54.000 0.135 0.000 0.840 147 D CB -0.275 40.620 40.800 0.158 0.000 0.972 147 D HN -0.067 nan 8.370 nan 0.000 0.482 148 I N 0.416 121.109 120.570 0.205 0.000 2.494 148 I HA -0.030 4.136 4.170 -0.008 0.000 0.250 148 I C 2.536 178.705 176.117 0.086 0.000 1.112 148 I CA 0.254 61.668 61.300 0.190 0.000 1.438 148 I CB -1.035 37.180 38.000 0.359 0.000 1.111 148 I HN 0.141 nan 8.210 nan 0.000 0.431 149 L N 2.139 123.435 121.223 0.123 0.000 2.010 149 L HA -0.213 4.122 4.340 -0.008 0.000 0.219 149 L C -0.452 176.409 176.870 -0.015 0.000 1.077 149 L CA 2.495 57.380 54.840 0.074 0.000 0.773 149 L CB -1.449 40.654 42.059 0.073 0.000 0.892 149 L HN 0.113 nan 8.230 nan 0.000 0.436 150 P HA -0.146 nan 4.420 nan 0.000 0.216 150 P C 1.856 179.037 177.300 -0.198 0.000 1.150 150 P CA 1.408 64.446 63.100 -0.103 0.000 0.837 150 P CB -0.022 31.625 31.700 -0.090 0.000 0.786 151 V N -0.782 118.957 119.914 -0.292 0.000 2.427 151 V HA -0.172 3.944 4.120 -0.008 0.000 0.248 151 V C 2.465 178.180 176.094 -0.633 0.000 1.051 151 V CA 1.496 63.463 62.300 -0.554 0.000 1.048 151 V CB -1.198 30.142 31.823 -0.804 0.000 0.666 151 V HN -0.029 nan 8.190 nan 0.000 0.456 152 V N 1.233 120.984 119.914 -0.273 0.000 2.237 152 V HA -0.269 3.846 4.120 -0.008 0.000 0.245 152 V C 2.826 178.927 176.094 0.012 0.000 1.046 152 V CA 2.717 65.045 62.300 0.046 0.000 1.007 152 V CB -1.292 30.660 31.823 0.215 0.000 0.638 152 V HN 0.797 nan 8.190 nan 0.000 0.445 153 T N 0.623 115.137 114.554 -0.066 0.000 3.035 153 T HA -0.182 4.164 4.350 -0.008 0.000 0.268 153 T C 1.681 176.302 174.700 -0.133 0.000 1.109 153 T CA 1.223 63.266 62.100 -0.095 0.000 1.119 153 T CB -0.459 68.349 68.868 -0.100 0.000 0.900 153 T HN 0.672 nan 8.240 nan 0.000 0.503 154 R N 1.174 121.583 120.500 -0.153 0.000 2.313 154 R HA 0.250 4.585 4.340 -0.008 0.000 0.199 154 R C 1.563 177.793 176.300 -0.117 0.000 0.958 154 R CA 0.414 56.420 56.100 -0.156 0.000 1.047 154 R CB -0.548 29.649 30.300 -0.171 0.000 0.955 154 R HN 0.258 nan 8.270 nan 0.000 0.481 155 N N 0.573 119.240 118.700 -0.054 0.000 2.449 155 N HA 0.075 4.810 4.740 -0.008 0.000 0.191 155 N C -0.497 175.069 175.510 0.093 0.000 1.161 155 N CA 0.439 53.525 53.050 0.061 0.000 0.863 155 N CB 0.294 38.922 38.487 0.235 0.000 0.980 155 N HN 0.226 nan 8.380 nan 0.000 0.458 156 L N 1.136 122.349 121.223 -0.017 0.000 2.334 156 L HA 0.261 4.596 4.340 -0.008 0.000 0.276 156 L C 0.457 177.259 176.870 -0.113 0.000 1.014 156 L CA -1.081 53.723 54.840 -0.060 0.000 0.815 156 L CB 1.447 43.436 42.059 -0.117 0.000 1.268 156 L HN 0.020 nan 8.230 nan 0.000 0.428 157 N N 1.689 120.338 118.700 -0.085 0.000 2.322 157 N HA 0.234 4.969 4.740 -0.008 0.000 0.270 157 N C 0.685 176.110 175.510 -0.142 0.000 1.286 157 N CA 0.052 53.047 53.050 -0.092 0.000 0.948 157 N CB 0.533 38.998 38.487 -0.037 0.000 1.164 157 N HN 0.615 nan 8.380 nan 0.000 0.551 158 A N -0.904 121.867 122.820 -0.083 0.000 2.168 158 A HA 0.030 4.345 4.320 -0.008 0.000 0.215 158 A C 1.538 179.150 177.584 0.047 0.000 1.152 158 A CA 1.226 53.250 52.037 -0.022 0.000 0.716 158 A CB -1.015 18.111 19.000 0.209 0.000 0.794 158 A HN 0.717 nan 8.150 nan 0.000 0.465 159 I N -3.915 116.658 120.570 0.004 0.000 4.082 159 I HA 0.331 4.496 4.170 -0.008 0.000 0.337 159 I C 0.155 176.238 176.117 -0.058 0.000 1.352 159 I CA -0.618 60.680 61.300 -0.003 0.000 1.097 159 I CB -0.125 37.881 38.000 0.010 0.000 1.048 159 I HN 0.018 nan 8.210 nan 0.000 0.393 160 E N 1.933 122.088 120.200 -0.075 0.000 2.349 160 E HA 0.593 4.939 4.350 -0.008 0.000 0.265 160 E C -0.279 176.236 176.600 -0.143 0.000 1.064 160 E CA -0.245 56.093 56.400 -0.104 0.000 0.886 160 E CB 0.991 30.643 29.700 -0.081 0.000 1.036 160 E HN 0.506 nan 8.360 nan 0.000 0.413 161 S N 1.794 117.373 115.700 -0.201 0.000 2.588 161 S HA 0.639 5.104 4.470 -0.008 0.000 0.275 161 S C -0.960 173.482 174.600 -0.264 0.000 1.130 161 S CA -0.981 57.078 58.200 -0.235 0.000 0.855 161 S CB 0.987 63.935 63.200 -0.420 0.000 1.116 161 S HN 0.321 nan 8.310 nan 0.000 0.472 162 L N 0.885 121.998 121.223 -0.183 0.000 2.386 162 L HA 0.541 4.876 4.340 -0.008 0.000 0.271 162 L C -1.031 175.874 176.870 0.059 0.000 0.993 162 L CA -0.624 54.136 54.840 -0.132 0.000 0.819 162 L CB 1.565 43.520 42.059 -0.174 0.000 1.294 162 L HN 0.789 nan 8.230 nan 0.000 0.414 163 W N 3.039 124.431 121.300 0.154 0.000 2.181 163 W HA 0.427 5.080 4.660 -0.012 0.000 0.335 163 W C 0.017 176.765 176.519 0.382 0.000 1.310 163 W CA -0.656 56.884 57.345 0.325 0.000 1.226 163 W CB 1.100 30.740 29.460 0.300 0.000 1.155 163 W HN 0.218 nan 8.180 nan 0.000 0.565 164 V N 0.941 121.235 119.914 0.634 0.000 2.769 164 V HA 0.771 4.886 4.120 -0.008 0.000 0.312 164 V C 0.171 175.926 176.094 -0.564 0.000 1.061 164 V CA -1.198 61.156 62.300 0.091 0.000 0.931 164 V CB 1.398 33.236 31.823 0.025 0.000 1.010 164 V HN 0.710 nan 8.190 nan 0.000 0.433 165 G N 2.117 110.001 108.800 -1.526 0.000 3.209 165 G HA2 0.492 4.448 3.960 -0.008 0.000 0.274 165 G HA3 0.492 4.448 3.960 -0.008 0.000 0.274 165 G C -0.407 174.248 174.900 -0.407 0.000 0.850 165 G CA -0.134 44.037 45.100 -1.548 0.000 1.907 165 G HN 0.767 nan 8.290 nan 0.000 0.591 166 V N 2.600 122.434 119.914 -0.133 0.000 2.448 166 V HA 0.642 4.758 4.120 -0.008 0.000 0.295 166 V C -0.480 175.885 176.094 0.453 0.000 1.025 166 V CA -0.743 61.461 62.300 -0.161 0.000 0.859 166 V CB 0.562 32.093 31.823 -0.486 0.000 0.988 166 V HN 0.631 nan 8.190 nan 0.000 0.431 167 Y N 3.319 123.905 120.300 0.477 0.000 2.615 167 Y HA 0.888 5.434 4.550 -0.007 0.000 0.341 167 Y C -0.416 175.619 175.900 0.224 0.000 1.089 167 Y CA -1.716 56.723 58.100 0.565 0.000 1.049 167 Y CB 1.457 40.318 38.460 0.669 0.000 1.296 167 Y HN 0.668 nan 8.280 nan 0.000 0.470 168 R N 0.161 120.650 120.500 -0.019 0.000 2.919 168 R HA 0.924 5.260 4.340 -0.008 0.000 0.260 168 R C -2.009 174.257 176.300 -0.056 0.000 1.067 168 R CA -1.185 54.703 56.100 -0.353 0.000 1.003 168 R CB 2.053 31.745 30.300 -1.014 0.000 1.192 168 R HN 0.535 nan 8.270 nan 0.000 0.488 169 V N 2.086 121.945 119.914 -0.092 0.000 2.340 169 V HA 0.426 4.542 4.120 -0.008 0.000 0.277 169 V C 0.893 176.941 176.094 -0.077 0.000 1.017 169 V CA 0.286 62.568 62.300 -0.031 0.000 0.820 169 V CB 0.234 32.083 31.823 0.044 0.000 1.028 169 V HN 1.174 nan 8.190 nan 0.000 0.436 170 G N 4.508 113.253 108.800 -0.092 0.000 2.620 170 G HA2 -0.388 3.568 3.960 -0.008 0.000 0.315 170 G HA3 -0.388 3.568 3.960 -0.008 0.000 0.315 170 G C 0.929 175.770 174.900 -0.100 0.000 1.179 170 G CA 1.025 46.075 45.100 -0.082 0.000 0.971 170 G HN 0.721 nan 8.290 nan 0.000 0.544 171 E N 1.926 122.083 120.200 -0.072 0.000 2.482 171 E HA 0.312 4.658 4.350 -0.008 0.000 0.196 171 E C 1.802 178.352 176.600 -0.082 0.000 1.047 171 E CA 0.795 57.157 56.400 -0.065 0.000 0.869 171 E CB -0.685 28.992 29.700 -0.038 0.000 0.836 171 E HN 0.802 nan 8.360 nan 0.000 0.520 172 G N 0.435 109.173 108.800 -0.104 0.000 2.712 172 G HA2 -0.069 3.887 3.960 -0.008 0.000 0.258 172 G HA3 -0.069 3.887 3.960 -0.008 0.000 0.258 172 G C 0.140 174.945 174.900 -0.158 0.000 1.241 172 G CA -0.587 44.449 45.100 -0.107 0.000 0.923 172 G HN 0.156 nan 8.290 nan 0.000 0.548 173 N N -1.157 117.485 118.700 -0.098 0.000 2.366 173 N HA 0.149 4.884 4.740 -0.008 0.000 0.277 173 N C -0.584 174.825 175.510 -0.169 0.000 1.275 173 N CA -0.006 53.003 53.050 -0.068 0.000 0.964 173 N CB 0.381 38.903 38.487 0.058 0.000 1.167 173 N HN 0.523 nan 8.380 nan 0.000 0.568 174 W N -0.162 121.165 121.300 0.046 0.000 2.316 174 W HA 0.323 4.978 4.660 -0.008 0.000 0.311 174 W C 0.963 177.502 176.519 0.034 0.000 1.217 174 W CA -0.052 57.302 57.345 0.015 0.000 1.199 174 W CB 0.802 30.289 29.460 0.046 0.000 1.202 174 W HN 0.150 nan 8.180 nan 0.000 0.528 175 T N 1.640 116.194 114.554 -0.001 0.000 2.887 175 T HA 0.671 5.016 4.350 -0.008 0.000 0.292 175 T C -0.289 174.077 174.700 -0.557 0.000 1.087 175 T CA -0.562 61.488 62.100 -0.083 0.000 1.009 175 T CB 1.144 69.923 68.868 -0.149 0.000 1.203 175 T HN 0.397 nan 8.240 nan 0.000 0.518 176 S N 1.032 116.592 115.700 -0.235 0.000 2.810 176 S HA 0.562 5.027 4.470 -0.008 0.000 0.315 176 S C 0.576 175.284 174.600 0.180 0.000 1.138 176 S CA -0.734 57.375 58.200 -0.152 0.000 0.889 176 S CB 0.685 63.852 63.200 -0.055 0.000 1.236 176 S HN 0.401 nan 8.310 nan 0.000 0.548 177 L N 1.058 122.526 121.223 0.407 0.000 2.275 177 L HA 0.117 4.453 4.340 -0.008 0.000 0.215 177 L C 1.299 178.310 176.870 0.236 0.000 1.119 177 L CA 1.590 56.659 54.840 0.383 0.000 0.790 177 L CB -0.877 41.413 42.059 0.386 0.000 0.919 177 L HN 0.684 nan 8.230 nan 0.000 0.443 178 D N -0.672 119.894 120.400 0.276 0.000 2.339 178 D HA 0.233 4.869 4.640 -0.008 0.000 0.217 178 D C 1.347 177.761 176.300 0.191 0.000 1.050 178 D CA 0.872 55.016 54.000 0.240 0.000 0.856 178 D CB 0.345 41.345 40.800 0.333 0.000 0.922 178 D HN 0.275 nan 8.370 nan 0.000 0.518 179 G N 0.590 109.501 108.800 0.186 0.000 2.553 179 G HA2 0.150 4.106 3.960 -0.008 0.000 0.242 179 G HA3 0.150 4.106 3.960 -0.008 0.000 0.242 179 G C 0.445 175.449 174.900 0.174 0.000 1.277 179 G CA -0.258 44.930 45.100 0.147 0.000 0.910 179 G HN 0.955 nan 8.290 nan 0.000 0.576 180 G N -3.289 105.566 108.800 0.090 0.000 2.781 180 G HA2 0.430 4.385 3.960 -0.008 0.000 0.683 180 G HA3 0.430 4.385 3.960 -0.008 0.000 0.683 180 G C -0.257 174.667 174.900 0.040 0.000 1.390 180 G CA 0.504 45.605 45.100 0.001 0.000 0.850 180 G HN 2.095 nan 8.290 nan 0.000 0.557 181 T N 1.038 115.549 114.554 -0.072 0.000 2.792 181 T HA 0.641 4.987 4.350 -0.008 0.000 0.280 181 T C -0.615 174.028 174.700 -0.095 0.000 0.990 181 T CA -0.130 61.992 62.100 0.036 0.000 0.960 181 T CB 0.919 69.809 68.868 0.035 0.000 0.939 181 T HN 0.504 nan 8.240 nan 0.000 0.439 182 F N 1.856 121.859 119.950 0.087 0.000 2.450 182 F HA 0.501 5.024 4.527 -0.006 0.000 0.332 182 F C 0.744 176.587 175.800 0.071 0.000 1.093 182 F CA -1.182 56.854 58.000 0.060 0.000 1.003 182 F CB 1.400 40.419 39.000 0.033 0.000 1.151 182 F HN 0.236 nan 8.300 nan 0.000 0.474 183 K N 2.012 122.507 120.400 0.159 0.000 2.297 183 K HA 0.584 4.899 4.320 -0.008 0.000 0.286 183 K C -1.290 175.312 176.600 0.003 0.000 1.053 183 K CA -0.238 56.105 56.287 0.094 0.000 0.940 183 K CB 0.842 33.373 32.500 0.051 0.000 1.019 183 K HN 0.456 nan 8.250 nan 0.000 0.475 184 V N 4.614 124.462 119.914 -0.110 0.000 2.588 184 V HA 0.119 4.235 4.120 -0.008 0.000 0.304 184 V C -1.100 174.905 176.094 -0.149 0.000 1.042 184 V CA -0.986 61.108 62.300 -0.343 0.000 0.877 184 V CB 1.407 32.541 31.823 -1.148 0.000 0.996 184 V HN 0.622 nan 8.190 nan 0.000 0.425 185 Y N 4.089 124.243 120.300 -0.244 0.000 2.624 185 Y HA 0.279 4.824 4.550 -0.008 0.000 0.354 185 Y C 0.768 176.575 175.900 -0.154 0.000 1.051 185 Y CA -0.384 57.619 58.100 -0.161 0.000 1.377 185 Y CB 0.443 38.817 38.460 -0.142 0.000 1.168 185 Y HN 0.635 nan 8.280 nan 0.000 0.525 186 Q N 7.042 126.585 119.800 -0.429 0.000 2.835 186 Q HA 0.212 4.547 4.340 -0.008 0.000 0.235 186 Q C 1.111 176.824 176.000 -0.478 0.000 1.313 186 Q CA -0.074 55.552 55.803 -0.295 0.000 1.053 186 Q CB 0.357 29.082 28.738 -0.022 0.000 1.443 186 Q HN 0.840 nan 8.270 nan 0.000 0.576 187 I N 0.237 120.450 120.570 -0.595 0.000 2.361 187 I HA -0.144 4.021 4.170 -0.008 0.000 0.251 187 I C 0.240 175.855 176.117 -0.836 0.000 1.133 187 I CA 1.224 62.091 61.300 -0.721 0.000 1.413 187 I CB 0.104 37.727 38.000 -0.629 0.000 1.073 187 I HN 0.341 nan 8.210 nan 0.000 0.424 188 F N -0.652 119.257 119.950 -0.068 0.000 2.576 188 F HA 0.490 5.013 4.527 -0.006 0.000 0.313 188 F C 0.846 176.667 175.800 0.035 0.000 1.078 188 F CA -0.954 57.045 58.000 -0.000 0.000 0.921 188 F CB 1.479 40.504 39.000 0.041 0.000 1.232 188 F HN -0.320 nan 8.300 nan 0.000 0.459 189 G N 1.163 110.107 108.800 0.240 0.000 3.541 189 G HA2 0.378 4.334 3.960 -0.008 0.000 0.253 189 G HA3 0.378 4.334 3.960 -0.008 0.000 0.253 189 G C -0.175 174.843 174.900 0.196 0.000 1.017 189 G CA -0.079 45.129 45.100 0.180 0.000 1.832 189 G HN 0.592 nan 8.290 nan 0.000 0.649 190 S N -0.723 115.117 115.700 0.234 0.000 2.786 190 S HA 0.437 4.903 4.470 -0.008 0.000 0.307 190 S C 1.001 175.729 174.600 0.214 0.000 1.121 190 S CA -0.644 57.666 58.200 0.184 0.000 0.975 190 S CB 1.210 64.459 63.200 0.081 0.000 1.220 190 S HN 0.528 nan 8.310 nan 0.000 0.550 191 H N -1.356 117.706 119.070 -0.013 0.000 2.622 191 H HA 0.278 4.829 4.556 -0.008 0.000 0.269 191 H C 0.545 175.601 175.328 -0.454 0.000 0.977 191 H CA -0.121 55.858 56.048 -0.114 0.000 1.179 191 H CB -1.049 28.590 29.762 -0.205 0.000 1.458 191 H HN 0.729 nan 8.280 nan 0.000 0.531 192 c N 2.185 120.212 118.600 -0.955 0.000 2.355 192 c HA 0.807 5.372 4.570 -0.008 0.000 0.332 192 c C 0.642 174.428 174.090 -0.508 0.000 1.255 192 c CA -0.521 54.890 56.329 -1.530 0.000 1.792 192 c CB 1.066 42.642 42.510 -1.557 0.000 2.300 192 c HN 0.547 nan 8.230 nan 0.000 0.515 193 T N 0.318 114.740 114.554 -0.221 0.000 2.908 193 T HA 0.824 5.169 4.350 -0.008 0.000 0.290 193 T C -0.906 174.171 174.700 0.627 0.000 1.034 193 T CA -0.405 61.776 62.100 0.135 0.000 1.010 193 T CB 1.592 70.371 68.868 -0.149 0.000 1.068 193 T HN 1.305 nan 8.240 nan 0.000 0.481 194 Y N -0.102 120.371 120.300 0.288 0.000 2.669 194 Y HA 0.841 5.387 4.550 -0.006 0.000 0.335 194 Y C -1.118 174.805 175.900 0.038 0.000 1.116 194 Y CA -1.697 56.514 58.100 0.185 0.000 1.081 194 Y CB 0.963 39.377 38.460 -0.077 0.000 1.297 194 Y HN 0.724 nan 8.280 nan 0.000 0.484 195 V N -0.263 119.734 119.914 0.139 0.000 2.914 195 V HA 0.945 5.061 4.120 -0.008 0.000 0.314 195 V C -0.423 175.741 176.094 0.116 0.000 1.084 195 V CA -0.234 62.083 62.300 0.028 0.000 0.963 195 V CB 1.045 32.866 31.823 -0.003 0.000 1.025 195 V HN 1.322 nan 8.190 nan 0.000 0.432 196 S N 1.511 117.243 115.700 0.055 0.000 2.740 196 S HA 0.511 4.976 4.470 -0.008 0.000 0.300 196 S C 0.758 175.296 174.600 -0.104 0.000 1.147 196 S CA -0.202 58.006 58.200 0.013 0.000 0.871 196 S CB 1.844 65.111 63.200 0.112 0.000 1.173 196 S HN 1.008 nan 8.310 nan 0.000 0.510 197 K N -0.158 120.095 120.400 -0.246 0.000 2.059 197 K HA -0.144 4.171 4.320 -0.008 0.000 0.212 197 K C 1.112 177.434 176.600 -0.464 0.000 1.050 197 K CA 2.153 58.153 56.287 -0.478 0.000 0.927 197 K CB -0.418 31.557 32.500 -0.875 0.000 0.714 197 K HN 0.709 nan 8.250 nan 0.000 0.447 198 F N 0.471 120.412 119.950 -0.015 0.000 2.717 198 F HA 0.090 4.613 4.527 -0.007 0.000 0.295 198 F C 0.956 176.733 175.800 -0.039 0.000 1.117 198 F CA -0.479 57.506 58.000 -0.026 0.000 1.361 198 F CB 0.266 39.254 39.000 -0.021 0.000 1.112 198 F HN -0.082 nan 8.300 nan 0.000 0.594 199 S N 0.312 116.070 115.700 0.096 0.000 2.549 199 S HA 0.049 4.515 4.470 -0.008 0.000 0.286 199 S C 1.090 175.683 174.600 -0.011 0.000 1.314 199 S CA 0.127 58.339 58.200 0.019 0.000 1.062 199 S CB 1.031 64.213 63.200 -0.030 0.000 0.865 199 S HN 0.354 nan 8.310 nan 0.000 0.498 200 T N -0.345 114.190 114.554 -0.032 0.000 3.037 200 T HA 0.282 4.628 4.350 -0.008 0.000 0.251 200 T C 0.656 175.338 174.700 -0.030 0.000 1.079 200 T CA 0.398 62.480 62.100 -0.030 0.000 1.067 200 T CB -0.615 68.231 68.868 -0.036 0.000 0.948 200 T HN 1.115 nan 8.240 nan 0.000 0.496 201 V N -2.570 117.315 119.914 -0.049 0.000 3.102 201 V HA 0.755 4.870 4.120 -0.008 0.000 0.312 201 V C -3.238 172.797 176.094 -0.097 0.000 1.135 201 V CA -3.339 58.935 62.300 -0.043 0.000 1.022 201 V CB 1.469 33.272 31.823 -0.034 0.000 1.056 201 V HN -0.187 nan 8.190 nan 0.000 0.436 202 P HA 0.313 nan 4.420 nan 0.000 0.268 202 P C -0.852 176.257 177.300 -0.318 0.000 1.208 202 P CA 0.118 63.079 63.100 -0.233 0.000 0.777 202 P CB 0.601 32.144 31.700 -0.262 0.000 0.875 203 V N 1.342 120.968 119.914 -0.481 0.000 2.656 203 V HA 0.373 4.488 4.120 -0.008 0.000 0.307 203 V C 0.181 176.047 176.094 -0.380 0.000 1.051 203 V CA -0.676 61.341 62.300 -0.471 0.000 0.893 203 V CB 1.938 33.374 31.823 -0.646 0.000 0.999 203 V HN 0.651 nan 8.190 nan 0.000 0.426 204 S N 3.352 118.954 115.700 -0.164 0.000 2.584 204 S HA 0.451 4.916 4.470 -0.008 0.000 0.273 204 S C -0.447 174.422 174.600 0.448 0.000 1.311 204 S CA -0.404 57.832 58.200 0.061 0.000 1.034 204 S CB 0.786 64.013 63.200 0.045 0.000 0.939 204 S HN 0.851 nan 8.310 nan 0.000 0.513 205 H N 0.987 120.269 119.070 0.353 0.000 2.621 205 H HA 0.264 4.816 4.556 -0.006 0.000 0.360 205 H C 0.865 176.109 175.328 -0.139 0.000 1.163 205 H CA -0.205 56.012 56.048 0.282 0.000 1.194 205 H CB 1.454 31.394 29.762 0.296 0.000 1.649 205 H HN 1.106 nan 8.280 nan 0.000 0.532 206 H N 1.335 119.739 119.070 -1.110 0.000 2.502 206 H HA 0.044 4.595 4.556 -0.007 0.000 0.283 206 H C -0.031 175.088 175.328 -0.347 0.000 1.015 206 H CA 0.464 55.819 56.048 -1.156 0.000 1.298 206 H CB 0.492 29.210 29.762 -1.739 0.000 1.411 206 H HN 0.310 nan 8.280 nan 0.000 0.556 207 E N 0.104 120.101 120.200 -0.338 0.000 2.580 207 E HA 0.273 4.619 4.350 -0.008 0.000 0.248 207 E C -0.436 176.341 176.600 0.294 0.000 1.018 207 E CA -0.593 55.842 56.400 0.059 0.000 0.775 207 E CB -0.056 29.699 29.700 0.092 0.000 1.378 207 E HN 0.417 nan 8.360 nan 0.000 0.401 208 c N 1.921 120.605 118.600 0.140 0.000 2.481 208 c HA -0.014 4.552 4.570 -0.008 0.000 0.275 208 c C 2.048 176.228 174.090 0.149 0.000 1.419 208 c CA 0.902 57.231 56.329 -0.000 0.000 1.773 208 c CB -0.988 41.350 42.510 -0.286 0.000 1.862 208 c HN 0.772 nan 8.230 nan 0.000 0.530 209 S N -0.689 115.141 115.700 0.215 0.000 2.593 209 S HA 0.094 4.559 4.470 -0.008 0.000 0.217 209 S C 0.199 174.966 174.600 0.278 0.000 0.966 209 S CA -0.300 58.025 58.200 0.208 0.000 0.914 209 S CB -0.582 62.702 63.200 0.139 0.000 0.776 209 S HN 0.540 nan 8.310 nan 0.000 0.523 210 F N 2.287 122.376 119.950 0.231 0.000 2.471 210 F HA 0.434 4.959 4.527 -0.003 0.000 0.353 210 F C -0.067 175.875 175.800 0.237 0.000 1.113 210 F CA -0.806 57.291 58.000 0.162 0.000 1.262 210 F CB 0.495 39.526 39.000 0.052 0.000 1.146 210 F HN 0.045 nan 8.300 nan 0.000 0.578 211 L N 6.841 128.120 121.223 0.093 0.000 2.292 211 L HA 0.456 4.792 4.340 -0.008 0.000 0.284 211 L C -0.442 176.535 176.870 0.178 0.000 1.065 211 L CA -0.423 54.505 54.840 0.146 0.000 0.806 211 L CB 1.157 43.174 42.059 -0.070 0.000 1.175 211 L HN 0.666 nan 8.230 nan 0.000 0.431 212 K N 3.235 123.724 120.400 0.148 0.000 2.533 212 K HA 0.533 4.848 4.320 -0.008 0.000 0.272 212 K C -2.728 173.904 176.600 0.053 0.000 0.985 212 K CA -1.926 54.331 56.287 -0.050 0.000 0.876 212 K CB 2.270 34.433 32.500 -0.563 0.000 1.452 212 K HN 0.169 nan 8.250 nan 0.000 0.439 213 P HA 0.140 nan 4.420 nan 0.000 0.272 213 P C -0.766 176.611 177.300 0.128 0.000 1.223 213 P CA -0.482 62.675 63.100 0.096 0.000 0.784 213 P CB 0.460 32.205 31.700 0.074 0.000 0.923 214 c N 2.060 120.759 118.600 0.165 0.000 2.366 214 c HA 0.522 5.087 4.570 -0.008 0.000 0.345 214 c C 0.120 174.355 174.090 0.241 0.000 1.209 214 c CA -0.289 56.127 56.329 0.145 0.000 2.050 214 c CB 0.327 42.763 42.510 -0.123 0.000 2.359 214 c HN 0.481 nan 8.230 nan 0.000 0.527 215 L N 3.309 124.751 121.223 0.364 0.000 2.257 215 L HA 0.565 4.901 4.340 -0.008 0.000 0.290 215 L C -0.405 176.751 176.870 0.477 0.000 1.044 215 L CA 0.350 55.450 54.840 0.433 0.000 0.810 215 L CB -0.271 42.021 42.059 0.389 0.000 1.193 215 L HN 0.867 nan 8.230 nan 0.000 0.425 216 c N 3.580 122.428 118.600 0.414 0.000 2.667 216 c HA 0.860 5.426 4.570 -0.008 0.000 0.323 216 c C -0.055 174.133 174.090 0.163 0.000 1.214 216 c CA -0.995 55.494 56.329 0.268 0.000 1.721 216 c CB 1.606 44.221 42.510 0.174 0.000 2.275 216 c HN 0.700 nan 8.230 nan 0.000 0.491 217 V N 1.816 121.636 119.914 -0.156 0.000 3.007 217 V HA 0.910 5.026 4.120 -0.008 0.000 0.311 217 V C -0.624 175.262 176.094 -0.346 0.000 1.120 217 V CA 0.040 62.056 62.300 -0.473 0.000 0.980 217 V CB 2.526 33.770 31.823 -0.965 0.000 1.033 217 V HN 1.199 nan 8.190 nan 0.000 0.429 218 S N 3.986 119.556 115.700 -0.217 0.000 2.569 218 S HA 0.703 5.169 4.470 -0.008 0.000 0.280 218 S C -1.212 173.299 174.600 -0.148 0.000 1.111 218 S CA -0.894 57.284 58.200 -0.037 0.000 0.887 218 S CB 2.002 65.311 63.200 0.181 0.000 1.095 218 S HN 0.785 nan 8.310 nan 0.000 0.476 219 Q N 1.378 121.165 119.800 -0.022 0.000 2.243 219 Q HA 0.452 4.787 4.340 -0.008 0.000 0.252 219 Q C -0.204 175.757 176.000 -0.065 0.000 0.909 219 Q CA -0.516 55.251 55.803 -0.060 0.000 0.922 219 Q CB 1.203 29.955 28.738 0.024 0.000 1.215 219 Q HN 0.518 nan 8.270 nan 0.000 0.427 220 R N 0.841 121.268 120.500 -0.120 0.000 2.679 220 R HA 0.235 4.570 4.340 -0.008 0.000 0.269 220 R C -0.100 176.164 176.300 -0.061 0.000 1.076 220 R CA -0.283 55.747 56.100 -0.116 0.000 1.160 220 R CB 0.543 30.753 30.300 -0.150 0.000 1.054 220 R HN 0.581 nan 8.270 nan 0.000 0.507 221 S N 1.624 117.295 115.700 -0.049 0.000 2.563 221 S HA 0.035 4.501 4.470 -0.008 0.000 0.284 221 S C 0.231 174.816 174.600 -0.025 0.000 1.331 221 S CA -0.260 57.928 58.200 -0.021 0.000 1.047 221 S CB 0.286 63.478 63.200 -0.012 0.000 0.859 221 S HN 0.454 nan 8.310 nan 0.000 0.514 222 N N 0.000 118.693 118.700 -0.012 0.000 1.763 222 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 222 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 222 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 222 N HN 0.000 nan 8.380 nan 0.000 0.667