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 2dwr_1_A DATA FIRST_RESID 64 DATA SEQUENCE MLDGPYQPTT FTPPNDYWIL INSNTNGVVY ESTNNSDFWT AVVAIEPHVN DATA SEQUENCE PVDRQYTIFG ESKQFNVSND SNKWKFLEMF RSSSQNEFYN RRTLTSDTRL DATA SEQUENCE VGILKYGGRV WTFHGETPRA TTDSSSTANL NNISITIHSE FYIIPRSQES DATA SEQUENCE KCNEYINNGL 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 64 M HA 0.000 nan 4.480 nan 0.000 0.227 64 M C 0.000 176.381 176.300 0.135 0.000 1.140 64 M CA 0.000 55.364 55.300 0.107 0.000 0.988 64 M CB 0.000 32.658 32.600 0.097 0.000 1.302 65 L N 3.899 125.186 121.223 0.107 0.000 2.385 65 L HA 0.472 4.813 4.340 0.001 0.000 0.285 65 L C -1.197 175.718 176.870 0.075 0.000 1.125 65 L CA 0.354 55.236 54.840 0.069 0.000 0.890 65 L CB -0.164 41.837 42.059 -0.096 0.000 1.251 65 L HN 0.219 nan 8.230 nan 0.000 0.445 66 D N 4.387 124.864 120.400 0.128 0.000 2.210 66 D HA 0.731 5.372 4.640 0.001 0.000 0.249 66 D C 0.446 176.664 176.300 -0.137 0.000 1.078 66 D CA 0.676 54.714 54.000 0.064 0.000 0.875 66 D CB 1.823 42.734 40.800 0.184 0.000 1.175 66 D HN 0.793 nan 8.370 nan 0.000 0.440 67 G N 2.043 110.501 108.800 -0.569 0.000 2.331 67 G HA2 -0.039 3.922 3.960 0.001 0.000 0.479 67 G HA3 -0.039 3.922 3.960 0.001 0.000 0.479 67 G C -2.850 171.678 174.900 -0.620 0.000 1.262 67 G CA -1.047 43.321 45.100 -1.219 0.000 1.029 67 G HN 0.419 nan 8.290 nan 0.000 0.487 68 P HA 0.535 nan 4.420 nan 0.000 0.275 68 P C -1.384 175.283 177.300 -1.055 0.000 1.228 68 P CA 0.072 62.452 63.100 -1.201 0.000 0.786 68 P CB 0.488 31.713 31.700 -0.792 0.000 0.927 69 Y N -0.138 119.639 120.300 -0.871 0.000 2.409 69 Y HA 0.282 4.833 4.550 0.002 0.000 0.339 69 Y C 1.056 176.619 175.900 -0.561 0.000 1.033 69 Y CA -0.794 56.815 58.100 -0.819 0.000 1.094 69 Y CB 1.209 38.875 38.460 -1.322 0.000 1.210 69 Y HN 0.250 nan 8.280 nan 0.000 0.456 70 Q N 2.834 122.566 119.800 -0.114 0.000 2.354 70 Q HA 0.275 4.616 4.340 0.001 0.000 0.244 70 Q C -2.376 173.712 176.000 0.147 0.000 0.969 70 Q CA -2.178 53.623 55.803 -0.003 0.000 0.885 70 Q CB 0.309 29.037 28.738 -0.016 0.000 1.241 70 Q HN 0.371 nan 8.270 nan 0.000 0.461 71 P HA -0.050 nan 4.420 nan 0.000 0.261 71 P C -0.441 176.907 177.300 0.080 0.000 1.173 71 P CA 0.771 63.951 63.100 0.133 0.000 0.760 71 P CB 0.494 32.245 31.700 0.085 0.000 0.783 72 T N 1.400 115.977 114.554 0.039 0.000 2.749 72 T HA 0.439 4.790 4.350 0.001 0.000 0.310 72 T C -1.280 173.418 174.700 -0.004 0.000 1.496 72 T CA -0.462 61.640 62.100 0.003 0.000 1.006 72 T CB 0.844 69.701 68.868 -0.020 0.000 1.457 72 T HN 0.124 nan 8.240 nan 0.000 0.497 73 T N 3.099 117.678 114.554 0.041 0.000 2.824 73 T HA 0.805 5.156 4.350 0.001 0.000 0.280 73 T C -1.154 173.698 174.700 0.253 0.000 0.995 73 T CA -0.338 61.826 62.100 0.108 0.000 1.009 73 T CB 0.428 69.331 68.868 0.058 0.000 0.955 73 T HN 0.613 nan 8.240 nan 0.000 0.452 74 F N -0.594 119.313 119.950 -0.071 0.000 2.807 74 F HA 0.651 5.179 4.527 0.002 0.000 0.316 74 F C -1.058 174.702 175.800 -0.066 0.000 1.162 74 F CA -1.387 56.577 58.000 -0.060 0.000 0.910 74 F CB 0.944 39.909 39.000 -0.059 0.000 1.314 74 F HN 0.453 nan 8.300 nan 0.000 0.454 75 T N 2.988 117.329 114.554 -0.355 0.000 2.842 75 T HA 0.662 5.013 4.350 0.001 0.000 0.308 75 T C -2.700 171.627 174.700 -0.623 0.000 1.041 75 T CA -1.614 60.182 62.100 -0.507 0.000 0.964 75 T CB 0.804 69.529 68.868 -0.237 0.000 0.972 75 T HN 0.695 nan 8.240 nan 0.000 0.460 76 P HA 0.363 nan 4.420 nan 0.000 0.272 76 P C -2.679 174.497 177.300 -0.208 0.000 1.240 76 P CA -1.280 61.474 63.100 -0.577 0.000 0.791 76 P CB -0.423 30.971 31.700 -0.510 0.000 0.978 77 P HA 0.175 nan 4.420 nan 0.000 0.274 77 P C -0.164 177.205 177.300 0.116 0.000 1.246 77 P CA -0.245 62.890 63.100 0.058 0.000 0.795 77 P CB 0.216 32.016 31.700 0.167 0.000 1.006 78 N N 1.098 119.844 118.700 0.077 0.000 2.381 78 N HA 0.027 4.768 4.740 0.001 0.000 0.241 78 N C 0.122 175.680 175.510 0.081 0.000 1.279 78 N CA 0.518 53.600 53.050 0.053 0.000 0.896 78 N CB -0.583 37.913 38.487 0.015 0.000 1.118 78 N HN 0.434 nan 8.380 nan 0.000 0.438 79 D N -1.438 118.950 120.400 -0.020 0.000 3.099 79 D HA -0.202 4.439 4.640 0.001 0.000 0.213 79 D C -1.256 174.774 176.300 -0.449 0.000 1.121 79 D CA 1.033 54.905 54.000 -0.212 0.000 0.951 79 D CB -1.768 38.899 40.800 -0.222 0.000 1.102 79 D HN 0.466 nan 8.370 nan 0.000 0.423 80 Y N -0.973 119.278 120.300 -0.082 0.000 2.361 80 Y HA 0.473 5.024 4.550 0.001 0.000 0.337 80 Y C 0.005 175.884 175.900 -0.035 0.000 0.965 80 Y CA -1.133 56.969 58.100 0.003 0.000 1.091 80 Y CB 0.988 39.499 38.460 0.085 0.000 1.182 80 Y HN -0.126 nan 8.280 nan 0.000 0.450 81 W N 4.857 126.292 121.300 0.225 0.000 2.303 81 W HA 0.430 5.091 4.660 0.002 0.000 0.318 81 W C -0.409 176.267 176.519 0.261 0.000 1.362 81 W CA -0.136 57.337 57.345 0.214 0.000 1.234 81 W CB 0.442 30.024 29.460 0.204 0.000 1.248 81 W HN 0.289 nan 8.180 nan 0.000 0.546 82 I N 5.564 126.416 120.570 0.470 0.000 2.315 82 I HA 0.179 4.350 4.170 0.001 0.000 0.291 82 I C -0.454 175.899 176.117 0.395 0.000 1.006 82 I CA -0.896 60.644 61.300 0.401 0.000 1.265 82 I CB 0.698 38.809 38.000 0.184 0.000 1.387 82 I HN 0.123 nan 8.210 nan 0.000 0.475 83 L N 9.082 130.545 121.223 0.399 0.000 2.318 83 L HA 0.550 4.891 4.340 0.001 0.000 0.277 83 L C -0.730 176.322 176.870 0.303 0.000 1.008 83 L CA -0.013 54.996 54.840 0.282 0.000 0.846 83 L CB 0.718 42.901 42.059 0.208 0.000 1.220 83 L HN 0.400 nan 8.230 nan 0.000 0.423 84 I N 4.176 124.860 120.570 0.191 0.000 2.315 84 I HA 0.290 4.460 4.170 0.001 0.000 0.291 84 I C 0.111 176.284 176.117 0.095 0.000 1.006 84 I CA -0.438 60.970 61.300 0.180 0.000 1.265 84 I CB 1.152 39.230 38.000 0.130 0.000 1.387 84 I HN 0.570 nan 8.210 nan 0.000 0.475 85 N N 4.916 123.695 118.700 0.132 0.000 2.555 85 N HA 0.031 4.772 4.740 0.001 0.000 0.244 85 N C -0.260 175.266 175.510 0.027 0.000 1.114 85 N CA 0.154 53.243 53.050 0.065 0.000 0.963 85 N CB 0.517 39.078 38.487 0.124 0.000 1.276 85 N HN 0.557 nan 8.380 nan 0.000 0.510 86 S N 2.533 118.221 115.700 -0.020 0.000 2.533 86 S HA 0.049 4.519 4.470 0.001 0.000 0.282 86 S C 0.820 175.386 174.600 -0.057 0.000 1.304 86 S CA -0.406 57.807 58.200 0.021 0.000 1.063 86 S CB 0.035 63.319 63.200 0.139 0.000 0.881 86 S HN 0.696 nan 8.310 nan 0.000 0.493 87 N N 2.370 121.058 118.700 -0.020 0.000 2.299 87 N HA 0.144 4.885 4.740 0.001 0.000 0.246 87 N C -0.375 175.131 175.510 -0.007 0.000 1.254 87 N CA -0.127 52.895 53.050 -0.047 0.000 0.879 87 N CB 0.351 38.837 38.487 -0.002 0.000 1.214 87 N HN 0.597 nan 8.380 nan 0.000 0.510 88 T N -2.545 112.019 114.554 0.017 0.000 2.812 88 T HA 0.386 4.737 4.350 0.001 0.000 0.294 88 T C -0.591 174.234 174.700 0.208 0.000 1.159 88 T CA -0.880 61.285 62.100 0.108 0.000 1.008 88 T CB 1.162 70.095 68.868 0.108 0.000 1.289 88 T HN 0.072 nan 8.240 nan 0.000 0.514 89 N N -0.247 118.640 118.700 0.313 0.000 2.546 89 N HA 0.390 5.131 4.740 0.001 0.000 0.286 89 N C 0.385 176.062 175.510 0.277 0.000 1.259 89 N CA -0.528 52.752 53.050 0.383 0.000 0.939 89 N CB 0.454 39.146 38.487 0.342 0.000 1.243 89 N HN 0.919 nan 8.380 nan 0.000 0.511 90 G N -0.660 108.278 108.800 0.231 0.000 3.175 90 G HA2 0.441 4.402 3.960 0.001 0.000 0.153 90 G HA3 0.441 4.402 3.960 0.001 0.000 0.153 90 G C -1.101 173.909 174.900 0.184 0.000 1.216 90 G CA -0.508 44.736 45.100 0.240 0.000 0.943 90 G HN 0.064 nan 8.290 nan 0.000 0.611 91 V N 1.226 121.172 119.914 0.053 0.000 2.470 91 V HA 0.151 4.272 4.120 0.001 0.000 0.276 91 V C 1.334 177.422 176.094 -0.009 0.000 1.040 91 V CA -0.213 62.043 62.300 -0.074 0.000 1.008 91 V CB 1.079 32.752 31.823 -0.249 0.000 0.990 91 V HN 0.412 nan 8.190 nan 0.000 0.477 92 V N 5.069 125.033 119.914 0.083 0.000 2.331 92 V HA 0.060 4.181 4.120 0.001 0.000 0.242 92 V C 0.362 176.674 176.094 0.364 0.000 1.034 92 V CA 1.306 63.733 62.300 0.212 0.000 1.027 92 V CB -0.520 31.434 31.823 0.219 0.000 0.667 92 V HN 0.941 nan 8.190 nan 0.000 0.457 93 Y N -0.274 120.147 120.300 0.201 0.000 2.638 93 Y HA 0.745 5.295 4.550 0.001 0.000 0.335 93 Y C -1.093 174.860 175.900 0.089 0.000 1.155 93 Y CA -1.618 56.575 58.100 0.155 0.000 1.046 93 Y CB 1.162 39.658 38.460 0.060 0.000 1.303 93 Y HN 0.234 nan 8.280 nan 0.000 0.460 94 E N 1.372 121.711 120.200 0.232 0.000 2.272 94 E HA 0.642 4.992 4.350 0.001 0.000 0.269 94 E C -1.677 175.119 176.600 0.326 0.000 0.877 94 E CA -1.076 55.348 56.400 0.040 0.000 0.755 94 E CB 2.369 31.741 29.700 -0.547 0.000 1.192 94 E HN 0.600 nan 8.360 nan 0.000 0.422 95 S N 1.550 117.598 115.700 0.579 0.000 2.571 95 S HA 0.608 5.079 4.470 0.001 0.000 0.284 95 S C -1.389 173.540 174.600 0.548 0.000 1.128 95 S CA -0.287 58.238 58.200 0.541 0.000 0.970 95 S CB 1.982 65.513 63.200 0.553 0.000 1.039 95 S HN 0.613 nan 8.310 nan 0.000 0.485 96 T N 2.157 116.870 114.554 0.265 0.000 2.886 96 T HA 0.413 4.763 4.350 0.001 0.000 0.330 96 T C -0.715 173.862 174.700 -0.206 0.000 1.488 96 T CA -0.578 61.434 62.100 -0.146 0.000 1.054 96 T CB 0.892 69.381 68.868 -0.631 0.000 1.348 96 T HN 0.699 nan 8.240 nan 0.000 0.489 97 N N 2.132 120.606 118.700 -0.378 0.000 2.187 97 N HA 0.180 4.921 4.740 0.001 0.000 0.212 97 N C 0.465 175.741 175.510 -0.390 0.000 1.152 97 N CA -0.259 52.611 53.050 -0.300 0.000 0.872 97 N CB -0.161 38.197 38.487 -0.215 0.000 1.025 97 N HN 0.627 nan 8.380 nan 0.000 0.514 98 N N -0.598 117.677 118.700 -0.708 0.000 2.713 98 N HA -0.211 4.529 4.740 0.001 0.000 0.251 98 N C 0.020 175.357 175.510 -0.289 0.000 1.117 98 N CA 1.356 54.103 53.050 -0.505 0.000 0.770 98 N CB -1.086 37.328 38.487 -0.123 0.000 1.137 98 N HN 0.695 nan 8.380 nan 0.000 0.566 99 S N -1.175 114.278 115.700 -0.412 0.000 3.429 99 S HA 0.083 4.554 4.470 0.001 0.000 0.237 99 S C 0.755 175.379 174.600 0.040 0.000 1.037 99 S CA 0.487 58.639 58.200 -0.080 0.000 0.806 99 S CB 0.437 63.602 63.200 -0.059 0.000 0.882 99 S HN 0.196 nan 8.310 nan 0.000 0.556 100 D N -0.109 120.272 120.400 -0.032 0.000 2.539 100 D HA 0.327 4.968 4.640 0.001 0.000 0.232 100 D C -0.499 175.917 176.300 0.193 0.000 1.256 100 D CA -0.423 53.663 54.000 0.143 0.000 0.810 100 D CB -0.035 40.845 40.800 0.133 0.000 1.090 100 D HN 0.386 nan 8.370 nan 0.000 0.519 101 F N 1.118 120.920 119.950 -0.247 0.000 2.653 101 F HA 0.491 5.018 4.527 0.000 0.000 0.327 101 F C -1.870 173.675 175.800 -0.425 0.000 1.195 101 F CA -0.598 57.302 58.000 -0.167 0.000 0.993 101 F CB 1.289 40.255 39.000 -0.058 0.000 1.259 101 F HN -0.129 nan 8.300 nan 0.000 0.478 102 W N 5.682 126.505 121.300 -0.794 0.000 2.756 102 W HA 0.384 5.043 4.660 -0.001 0.000 0.333 102 W C -1.031 175.243 176.519 -0.407 0.000 1.025 102 W CA -0.848 56.158 57.345 -0.566 0.000 1.246 102 W CB 2.385 31.410 29.460 -0.725 0.000 1.358 102 W HN 0.513 nan 8.180 nan 0.000 0.444 103 T N 0.484 115.167 114.554 0.215 0.000 2.841 103 T HA 0.776 5.126 4.350 0.001 0.000 0.285 103 T C -0.574 174.349 174.700 0.373 0.000 0.991 103 T CA -0.599 61.684 62.100 0.303 0.000 0.966 103 T CB 2.215 71.254 68.868 0.285 0.000 0.962 103 T HN 0.412 nan 8.240 nan 0.000 0.438 104 A N 2.852 125.747 122.820 0.124 0.000 2.355 104 A HA 0.787 5.108 4.320 0.001 0.000 0.317 104 A C -0.534 176.834 177.584 -0.360 0.000 1.094 104 A CA -0.835 51.078 52.037 -0.206 0.000 0.764 104 A CB 1.574 20.411 19.000 -0.271 0.000 1.230 104 A HN 0.841 nan 8.150 nan 0.000 0.448 105 V N 2.859 122.424 119.914 -0.583 0.000 2.435 105 V HA 0.553 4.674 4.120 0.001 0.000 0.290 105 V C 0.051 176.009 176.094 -0.226 0.000 1.030 105 V CA -0.399 61.675 62.300 -0.377 0.000 0.881 105 V CB 1.413 33.004 31.823 -0.386 0.000 0.983 105 V HN 0.988 nan 8.190 nan 0.000 0.445 106 V N 2.341 122.137 119.914 -0.196 0.000 2.628 106 V HA 0.994 5.115 4.120 0.001 0.000 0.306 106 V C 0.057 176.142 176.094 -0.015 0.000 1.045 106 V CA -0.837 61.341 62.300 -0.204 0.000 0.905 106 V CB 1.592 33.014 31.823 -0.669 0.000 0.997 106 V HN 0.989 nan 8.190 nan 0.000 0.436 107 A N 5.014 127.891 122.820 0.095 0.000 2.292 107 A HA 0.893 5.214 4.320 0.001 0.000 0.319 107 A C -0.684 176.964 177.584 0.107 0.000 1.206 107 A CA -0.547 51.526 52.037 0.061 0.000 0.835 107 A CB 0.502 19.633 19.000 0.218 0.000 1.164 107 A HN 0.890 nan 8.150 nan 0.000 0.505 108 I N 3.122 123.664 120.570 -0.047 0.000 2.382 108 I HA 0.235 4.406 4.170 0.001 0.000 0.286 108 I C 0.610 176.452 176.117 -0.457 0.000 1.002 108 I CA -0.374 60.850 61.300 -0.127 0.000 1.135 108 I CB 1.671 39.607 38.000 -0.107 0.000 1.288 108 I HN 0.797 nan 8.210 nan 0.000 0.448 109 E N 7.453 127.168 120.200 -0.808 0.000 2.422 109 E HA 0.168 4.519 4.350 0.001 0.000 0.260 109 E C -2.611 173.428 176.600 -0.936 0.000 1.108 109 E CA -1.463 53.984 56.400 -1.589 0.000 0.943 109 E CB -0.199 28.839 29.700 -1.105 0.000 0.961 109 E HN 0.148 nan 8.360 nan 0.000 0.443 110 P HA -0.080 nan 4.420 nan 0.000 0.267 110 P C -0.788 176.250 177.300 -0.437 0.000 1.201 110 P CA 0.559 63.255 63.100 -0.674 0.000 0.775 110 P CB 0.057 31.380 31.700 -0.628 0.000 0.854 111 H N -2.054 116.908 119.070 -0.179 0.000 2.702 111 H HA -0.112 4.445 4.556 0.001 0.000 0.328 111 H C -0.843 174.416 175.328 -0.116 0.000 1.111 111 H CA 0.158 56.133 56.048 -0.120 0.000 1.109 111 H CB -2.305 27.399 29.762 -0.097 0.000 1.606 111 H HN 0.086 nan 8.280 nan 0.000 0.399 112 V N 2.317 122.207 119.914 -0.040 0.000 2.407 112 V HA 0.142 4.263 4.120 0.001 0.000 0.291 112 V C 0.750 176.834 176.094 -0.016 0.000 1.018 112 V CA -0.799 61.477 62.300 -0.040 0.000 0.842 112 V CB 1.811 33.588 31.823 -0.076 0.000 0.996 112 V HN 0.484 nan 8.190 nan 0.000 0.426 113 N N 5.417 124.115 118.700 -0.004 0.000 2.479 113 N HA 0.218 4.958 4.740 0.001 0.000 0.257 113 N C -2.597 172.916 175.510 0.005 0.000 1.232 113 N CA -1.103 51.948 53.050 0.002 0.000 0.920 113 N CB 0.447 38.935 38.487 0.002 0.000 1.105 113 N HN 0.411 nan 8.380 nan 0.000 0.444 114 P HA -0.122 nan 4.420 nan 0.000 0.259 114 P C -0.990 176.323 177.300 0.022 0.000 1.155 114 P CA 0.624 63.736 63.100 0.021 0.000 0.759 114 P CB 0.440 32.153 31.700 0.022 0.000 0.753 115 V N 3.697 123.631 119.914 0.033 0.000 3.077 115 V HA 0.238 4.359 4.120 0.001 0.000 0.299 115 V C -1.509 174.615 176.094 0.050 0.000 1.276 115 V CA -0.803 61.514 62.300 0.028 0.000 0.993 115 V CB 2.540 34.370 31.823 0.013 0.000 1.076 115 V HN 0.321 nan 8.190 nan 0.000 0.434 116 D N 4.921 125.343 120.400 0.036 0.000 2.264 116 D HA 0.492 5.133 4.640 0.001 0.000 0.250 116 D C -0.361 175.942 176.300 0.006 0.000 1.113 116 D CA -0.078 53.948 54.000 0.043 0.000 0.871 116 D CB 1.449 42.261 40.800 0.020 0.000 1.167 116 D HN 0.437 nan 8.370 nan 0.000 0.447 117 R N 1.258 121.768 120.500 0.016 0.000 2.686 117 R HA 0.202 4.543 4.340 0.001 0.000 0.283 117 R C -0.362 175.765 176.300 -0.290 0.000 0.978 117 R CA -0.832 55.177 56.100 -0.152 0.000 0.897 117 R CB 2.543 32.738 30.300 -0.174 0.000 1.192 117 R HN 0.344 nan 8.270 nan 0.000 0.457 118 Q N 3.020 122.567 119.800 -0.421 0.000 2.243 118 Q HA 0.245 4.586 4.340 0.001 0.000 0.252 118 Q C -1.553 174.095 176.000 -0.587 0.000 0.909 118 Q CA 0.004 55.583 55.803 -0.372 0.000 0.922 118 Q CB 1.043 29.644 28.738 -0.229 0.000 1.215 118 Q HN 0.579 nan 8.270 nan 0.000 0.427 119 Y N 0.533 120.740 120.300 -0.155 0.000 2.442 119 Y HA 0.291 4.842 4.550 0.001 0.000 0.344 119 Y C -0.117 175.703 175.900 -0.134 0.000 0.976 119 Y CA -0.821 57.212 58.100 -0.111 0.000 1.040 119 Y CB 2.367 40.806 38.460 -0.034 0.000 1.228 119 Y HN 0.374 nan 8.280 nan 0.000 0.451 120 T N 5.647 120.220 114.554 0.033 0.000 2.727 120 T HA 0.582 4.933 4.350 0.001 0.000 0.298 120 T C -0.381 174.297 174.700 -0.036 0.000 0.942 120 T CA -0.381 61.716 62.100 -0.005 0.000 0.997 120 T CB -0.554 68.306 68.868 -0.012 0.000 0.917 120 T HN 0.525 nan 8.240 nan 0.000 0.487 121 I N -0.239 120.300 120.570 -0.052 0.000 2.499 121 I HA 0.568 4.738 4.170 0.001 0.000 0.288 121 I C -0.625 175.496 176.117 0.005 0.000 1.048 121 I CA -1.399 59.783 61.300 -0.197 0.000 1.062 121 I CB 1.224 39.030 38.000 -0.324 0.000 1.238 121 I HN 0.532 nan 8.210 nan 0.000 0.426 122 F N 4.442 124.484 119.950 0.153 0.000 3.093 122 F HA -0.143 4.385 4.527 0.002 0.000 0.287 122 F C 1.559 177.451 175.800 0.154 0.000 0.882 122 F CA 1.052 59.177 58.000 0.209 0.000 1.063 122 F CB -1.999 37.209 39.000 0.346 0.000 1.097 122 F HN 1.163 nan 8.300 nan 0.000 0.604 123 G N -0.533 108.383 108.800 0.192 0.000 2.155 123 G HA2 -0.297 3.664 3.960 0.001 0.000 0.257 123 G HA3 -0.297 3.664 3.960 0.001 0.000 0.257 123 G C 0.004 174.974 174.900 0.117 0.000 0.983 123 G CA 0.381 45.564 45.100 0.138 0.000 0.676 123 G HN 0.572 nan 8.290 nan 0.000 0.528 124 E N 0.081 120.359 120.200 0.130 0.000 2.199 124 E HA 0.537 4.887 4.350 0.001 0.000 0.269 124 E C -0.444 176.180 176.600 0.039 0.000 0.899 124 E CA -0.496 55.961 56.400 0.096 0.000 0.772 124 E CB 1.735 31.524 29.700 0.149 0.000 1.155 124 E HN 0.084 nan 8.360 nan 0.000 0.408 125 S N 2.905 118.607 115.700 0.004 0.000 2.465 125 S HA 0.197 4.668 4.470 0.001 0.000 0.279 125 S C -0.642 173.904 174.600 -0.091 0.000 1.201 125 S CA -0.510 57.664 58.200 -0.043 0.000 1.053 125 S CB 0.033 63.207 63.200 -0.043 0.000 0.953 125 S HN 0.230 nan 8.310 nan 0.000 0.488 126 K N 3.501 123.794 120.400 -0.177 0.000 2.318 126 K HA 0.341 4.661 4.320 0.001 0.000 0.249 126 K C -0.636 175.693 176.600 -0.452 0.000 0.942 126 K CA -0.630 55.433 56.287 -0.374 0.000 0.808 126 K CB 1.781 33.880 32.500 -0.670 0.000 1.189 126 K HN 0.673 nan 8.250 nan 0.000 0.428 127 Q N 2.193 121.736 119.800 -0.428 0.000 2.325 127 Q HA 0.424 4.765 4.340 0.001 0.000 0.262 127 Q C -1.372 174.442 176.000 -0.309 0.000 0.968 127 Q CA -0.545 55.084 55.803 -0.290 0.000 0.877 127 Q CB 0.684 29.347 28.738 -0.125 0.000 1.253 127 Q HN 0.298 nan 8.270 nan 0.000 0.448 128 F N 1.896 121.946 119.950 0.167 0.000 2.495 128 F HA 0.346 4.874 4.527 0.001 0.000 0.327 128 F C 0.470 176.341 175.800 0.119 0.000 1.103 128 F CA -1.111 56.972 58.000 0.139 0.000 0.949 128 F CB 1.358 40.435 39.000 0.129 0.000 1.142 128 F HN 0.456 nan 8.300 nan 0.000 0.457 129 N N 1.982 120.853 118.700 0.285 0.000 2.458 129 N HA 0.410 5.151 4.740 0.001 0.000 0.270 129 N C -1.540 174.063 175.510 0.155 0.000 1.102 129 N CA 0.262 53.417 53.050 0.174 0.000 0.967 129 N CB 1.098 39.655 38.487 0.118 0.000 1.078 129 N HN 0.427 nan 8.380 nan 0.000 0.471 130 V N 1.838 121.828 119.914 0.126 0.000 2.841 130 V HA 0.499 4.620 4.120 0.001 0.000 0.310 130 V C -0.646 175.480 176.094 0.052 0.000 1.090 130 V CA -0.489 61.872 62.300 0.101 0.000 0.930 130 V CB 2.113 34.039 31.823 0.171 0.000 1.014 130 V HN 0.882 nan 8.190 nan 0.000 0.425 131 S N 3.394 119.107 115.700 0.021 0.000 2.596 131 S HA 0.741 5.212 4.470 0.001 0.000 0.270 131 S C -1.372 173.208 174.600 -0.034 0.000 1.155 131 S CA -0.775 57.423 58.200 -0.003 0.000 0.827 131 S CB 2.358 65.561 63.200 0.006 0.000 1.130 131 S HN 0.730 nan 8.310 nan 0.000 0.467 132 N N 0.866 119.533 118.700 -0.056 0.000 2.699 132 N HA 0.239 4.980 4.740 0.001 0.000 0.271 132 N C -1.026 174.430 175.510 -0.091 0.000 1.216 132 N CA -0.375 52.617 53.050 -0.097 0.000 0.844 132 N CB 1.497 39.878 38.487 -0.177 0.000 1.462 132 N HN 0.774 nan 8.380 nan 0.000 0.555 133 D N 0.269 120.638 120.400 -0.053 0.000 2.340 133 D HA 0.075 4.716 4.640 0.001 0.000 0.220 133 D C 0.576 176.857 176.300 -0.031 0.000 1.039 133 D CA 0.116 54.111 54.000 -0.008 0.000 0.866 133 D CB 0.255 41.064 40.800 0.014 0.000 0.913 133 D HN 0.257 nan 8.370 nan 0.000 0.523 134 S N -0.574 115.045 115.700 -0.135 0.000 2.669 134 S HA 0.169 4.639 4.470 0.001 0.000 0.270 134 S C 0.975 175.325 174.600 -0.416 0.000 1.225 134 S CA -0.715 57.388 58.200 -0.163 0.000 0.991 134 S CB 0.729 63.862 63.200 -0.111 0.000 0.987 134 S HN 0.038 nan 8.310 nan 0.000 0.552 135 N N 1.057 119.609 118.700 -0.246 0.000 2.467 135 N HA 0.099 4.840 4.740 0.001 0.000 0.184 135 N C -0.180 175.213 175.510 -0.194 0.000 1.106 135 N CA 0.550 53.447 53.050 -0.255 0.000 0.892 135 N CB 0.039 38.530 38.487 0.007 0.000 0.969 135 N HN 0.523 nan 8.380 nan 0.000 0.454 136 K N -0.477 119.834 120.400 -0.148 0.000 2.211 136 K HA 0.266 4.586 4.320 0.001 0.000 0.237 136 K C -0.604 175.943 176.600 -0.088 0.000 1.002 136 K CA -0.798 55.479 56.287 -0.016 0.000 0.885 136 K CB 1.015 33.554 32.500 0.065 0.000 1.136 136 K HN -0.124 nan 8.250 nan 0.000 0.448 137 W N 1.629 122.870 121.300 -0.097 0.000 2.202 137 W HA 0.196 4.857 4.660 0.001 0.000 0.332 137 W C 0.219 176.574 176.519 -0.274 0.000 1.263 137 W CA 0.032 57.234 57.345 -0.238 0.000 1.223 137 W CB 0.514 29.796 29.460 -0.296 0.000 1.128 137 W HN 0.127 nan 8.180 nan 0.000 0.573 138 K N 2.906 123.190 120.400 -0.194 0.000 2.274 138 K HA 0.402 4.723 4.320 0.001 0.000 0.262 138 K C -1.455 174.967 176.600 -0.298 0.000 0.961 138 K CA -0.859 55.344 56.287 -0.139 0.000 0.833 138 K CB 1.074 33.523 32.500 -0.085 0.000 1.102 138 K HN 0.183 nan 8.250 nan 0.000 0.436 139 F N 3.457 123.486 119.950 0.131 0.000 2.426 139 F HA 0.302 4.830 4.527 0.001 0.000 0.348 139 F C -0.316 175.509 175.800 0.042 0.000 1.124 139 F CA -1.046 57.011 58.000 0.096 0.000 1.008 139 F CB 0.844 39.917 39.000 0.121 0.000 1.139 139 F HN 0.115 nan 8.300 nan 0.000 0.452 140 L N 3.452 124.733 121.223 0.098 0.000 2.265 140 L HA 0.298 4.639 4.340 0.001 0.000 0.289 140 L C 0.143 176.977 176.870 -0.060 0.000 1.033 140 L CA -0.720 54.111 54.840 -0.014 0.000 0.814 140 L CB 1.079 43.055 42.059 -0.138 0.000 1.203 140 L HN 0.530 nan 8.230 nan 0.000 0.423 141 E N 3.960 124.148 120.200 -0.020 0.000 2.166 141 E HA 0.210 4.561 4.350 0.001 0.000 0.279 141 E C -0.630 175.902 176.600 -0.113 0.000 1.095 141 E CA -0.358 56.014 56.400 -0.046 0.000 0.888 141 E CB 0.603 30.313 29.700 0.016 0.000 1.041 141 E HN 0.349 nan 8.360 nan 0.000 0.414 142 M N 4.162 123.666 119.600 -0.160 0.000 2.113 142 M HA 0.320 4.801 4.480 0.001 0.000 0.352 142 M C -0.636 175.747 176.300 0.139 0.000 1.170 142 M CA -0.493 54.718 55.300 -0.148 0.000 1.053 142 M CB 0.012 32.368 32.600 -0.407 0.000 1.601 142 M HN 0.374 nan 8.290 nan 0.000 0.459 143 F N 4.499 124.346 119.950 -0.171 0.000 2.532 143 F HA 0.772 5.300 4.527 0.002 0.000 0.321 143 F C -0.446 175.143 175.800 -0.351 0.000 1.089 143 F CA -0.662 57.178 58.000 -0.266 0.000 0.926 143 F CB 1.426 40.094 39.000 -0.553 0.000 1.168 143 F HN 0.675 nan 8.300 nan 0.000 0.459 144 R N 1.690 121.467 120.500 -1.204 0.000 2.740 144 R HA 0.548 4.889 4.340 0.001 0.000 0.273 144 R C -1.143 174.453 176.300 -1.174 0.000 0.998 144 R CA -0.334 55.140 56.100 -1.043 0.000 0.900 144 R CB 1.604 31.201 30.300 -1.171 0.000 1.223 144 R HN 0.610 nan 8.270 nan 0.000 0.466 145 S N -0.201 115.205 115.700 -0.491 0.000 2.554 145 S HA 0.169 4.640 4.470 0.001 0.000 0.226 145 S C 0.063 174.685 174.600 0.037 0.000 0.980 145 S CA -0.085 58.051 58.200 -0.107 0.000 0.939 145 S CB 0.233 63.540 63.200 0.178 0.000 0.832 145 S HN 0.622 nan 8.310 nan 0.000 0.486 146 S N 0.726 116.293 115.700 -0.221 0.000 2.542 146 S HA 0.392 4.863 4.470 0.001 0.000 0.276 146 S C 0.632 174.767 174.600 -0.776 0.000 1.148 146 S CA 0.027 58.067 58.200 -0.267 0.000 0.886 146 S CB 1.089 64.203 63.200 -0.144 0.000 1.109 146 S HN 0.363 nan 8.310 nan 0.000 0.458 147 S N 2.838 118.059 115.700 -0.798 0.000 2.469 147 S HA -0.152 4.319 4.470 0.001 0.000 0.238 147 S C 1.121 175.421 174.600 -0.499 0.000 0.998 147 S CA 1.208 58.902 58.200 -0.843 0.000 0.957 147 S CB -0.651 62.311 63.200 -0.398 0.000 0.764 147 S HN 0.860 nan 8.310 nan 0.000 0.514 148 Q N 0.563 120.151 119.800 -0.352 0.000 2.201 148 Q HA 0.402 4.743 4.340 0.001 0.000 0.236 148 Q C -0.460 175.404 176.000 -0.225 0.000 0.857 148 Q CA -0.451 55.212 55.803 -0.233 0.000 1.025 148 Q CB -0.354 28.299 28.738 -0.141 0.000 1.124 148 Q HN 0.528 nan 8.270 nan 0.000 0.473 149 N N 0.492 118.995 118.700 -0.329 0.000 2.404 149 N HA 0.254 4.994 4.740 0.001 0.000 0.297 149 N C -0.830 174.492 175.510 -0.314 0.000 1.163 149 N CA -0.888 51.999 53.050 -0.273 0.000 0.864 149 N CB 1.275 39.601 38.487 -0.268 0.000 1.247 149 N HN 0.089 nan 8.380 nan 0.000 0.510 150 E N 0.565 120.670 120.200 -0.158 0.000 2.345 150 E HA 0.211 4.561 4.350 0.001 0.000 0.259 150 E C -0.664 175.875 176.600 -0.103 0.000 1.117 150 E CA 0.017 56.383 56.400 -0.057 0.000 0.913 150 E CB 0.659 30.406 29.700 0.079 0.000 1.057 150 E HN 0.315 nan 8.360 nan 0.000 0.432 151 F N 0.977 120.986 119.950 0.099 0.000 2.389 151 F HA 0.178 4.706 4.527 0.002 0.000 0.337 151 F C 0.455 176.348 175.800 0.153 0.000 1.112 151 F CA -0.255 57.790 58.000 0.075 0.000 1.192 151 F CB 0.363 39.432 39.000 0.115 0.000 1.185 151 F HN 0.284 nan 8.300 nan 0.000 0.552 152 Y N -0.551 119.862 120.300 0.188 0.000 2.570 152 Y HA 0.362 4.912 4.550 0.001 0.000 0.345 152 Y C -0.719 175.219 175.900 0.062 0.000 1.014 152 Y CA -1.700 56.462 58.100 0.103 0.000 1.063 152 Y CB 0.846 39.358 38.460 0.086 0.000 1.272 152 Y HN 0.609 nan 8.280 nan 0.000 0.477 153 N N 3.022 121.788 118.700 0.109 0.000 2.421 153 N HA 0.078 4.818 4.740 0.001 0.000 0.260 153 N C 0.789 176.355 175.510 0.093 0.000 1.173 153 N CA -0.162 52.885 53.050 -0.005 0.000 0.960 153 N CB 0.443 38.922 38.487 -0.013 0.000 1.273 153 N HN 0.874 nan 8.380 nan 0.000 0.497 154 R N 2.928 123.398 120.500 -0.050 0.000 2.100 154 R HA 0.100 4.441 4.340 0.001 0.000 0.220 154 R C 0.069 176.391 176.300 0.037 0.000 1.091 154 R CA 0.931 57.038 56.100 0.012 0.000 0.986 154 R CB 0.395 30.561 30.300 -0.224 0.000 0.888 154 R HN 0.513 nan 8.270 nan 0.000 0.444 155 R N -0.878 119.637 120.500 0.025 0.000 2.707 155 R HA 0.328 4.669 4.340 0.001 0.000 0.272 155 R C -1.491 174.890 176.300 0.136 0.000 1.011 155 R CA -0.663 55.496 56.100 0.097 0.000 0.893 155 R CB 2.591 32.887 30.300 -0.006 0.000 1.233 155 R HN -0.054 nan 8.270 nan 0.000 0.464 156 T N 2.070 116.750 114.554 0.211 0.000 2.881 156 T HA 0.363 4.713 4.350 0.001 0.000 0.290 156 T C -1.415 173.435 174.700 0.249 0.000 1.000 156 T CA -0.621 61.591 62.100 0.187 0.000 0.978 156 T CB 1.479 70.421 68.868 0.122 0.000 0.997 156 T HN 0.221 nan 8.240 nan 0.000 0.443 157 L N 3.639 125.036 121.223 0.291 0.000 2.276 157 L HA 0.567 4.908 4.340 0.001 0.000 0.286 157 L C -0.274 176.790 176.870 0.323 0.000 1.024 157 L CA 0.053 55.084 54.840 0.318 0.000 0.826 157 L CB 1.033 43.306 42.059 0.357 0.000 1.211 157 L HN 0.608 nan 8.230 nan 0.000 0.422 158 T N 3.613 118.298 114.554 0.218 0.000 2.733 158 T HA 0.532 4.883 4.350 0.001 0.000 0.294 158 T C -0.323 174.497 174.700 0.199 0.000 0.956 158 T CA -0.252 61.953 62.100 0.175 0.000 0.987 158 T CB 0.691 69.615 68.868 0.093 0.000 0.920 158 T HN 0.629 nan 8.240 nan 0.000 0.470 159 S N 2.020 117.881 115.700 0.269 0.000 2.540 159 S HA 0.434 4.905 4.470 0.001 0.000 0.275 159 S C -0.418 174.345 174.600 0.272 0.000 1.123 159 S CA -0.850 57.511 58.200 0.269 0.000 0.907 159 S CB 1.313 64.728 63.200 0.358 0.000 1.081 159 S HN 0.740 nan 8.310 nan 0.000 0.476 160 D N 2.005 122.516 120.400 0.186 0.000 2.402 160 D HA 0.078 4.719 4.640 0.001 0.000 0.216 160 D C 1.312 177.689 176.300 0.127 0.000 1.128 160 D CA 0.426 54.536 54.000 0.184 0.000 0.833 160 D CB -0.085 40.795 40.800 0.133 0.000 0.971 160 D HN 0.530 nan 8.370 nan 0.000 0.503 161 T N -2.736 111.878 114.554 0.100 0.000 3.023 161 T HA 0.130 4.481 4.350 0.001 0.000 0.249 161 T C 1.219 175.918 174.700 -0.001 0.000 1.050 161 T CA -0.135 61.983 62.100 0.030 0.000 1.088 161 T CB 0.082 68.945 68.868 -0.008 0.000 0.946 161 T HN 0.049 nan 8.240 nan 0.000 0.480 162 R N 0.427 120.961 120.500 0.058 0.000 3.936 162 R HA -0.089 4.252 4.340 0.001 0.000 0.366 162 R C -0.752 175.451 176.300 -0.161 0.000 1.158 162 R CA 0.470 56.589 56.100 0.030 0.000 0.969 162 R CB -2.568 27.629 30.300 -0.172 0.000 1.504 162 R HN 0.488 nan 8.270 nan 0.000 0.538 163 L N 0.936 122.050 121.223 -0.182 0.000 2.325 163 L HA 0.599 4.940 4.340 0.001 0.000 0.279 163 L C 0.473 177.151 176.870 -0.319 0.000 1.054 163 L CA -0.809 53.903 54.840 -0.215 0.000 0.804 163 L CB 1.921 43.889 42.059 -0.152 0.000 1.200 163 L HN -0.257 nan 8.230 nan 0.000 0.436 164 V N 1.114 120.883 119.914 -0.242 0.000 2.735 164 V HA 0.761 4.881 4.120 0.001 0.000 0.310 164 V C 0.145 176.272 176.094 0.056 0.000 1.061 164 V CA -0.518 61.697 62.300 -0.142 0.000 0.913 164 V CB 2.097 33.816 31.823 -0.173 0.000 1.005 164 V HN 0.879 nan 8.190 nan 0.000 0.428 165 G N 4.290 113.225 108.800 0.224 0.000 2.542 165 G HA2 0.792 4.753 3.960 0.001 0.000 0.311 165 G HA3 0.792 4.753 3.960 0.001 0.000 0.311 165 G C -1.243 174.044 174.900 0.644 0.000 1.298 165 G CA -0.495 44.877 45.100 0.453 0.000 0.973 165 G HN 0.515 nan 8.290 nan 0.000 0.487 166 I N 0.845 121.759 120.570 0.572 0.000 2.582 166 I HA 0.665 4.835 4.170 0.001 0.000 0.292 166 I C -1.304 174.840 176.117 0.044 0.000 1.066 166 I CA -1.280 60.190 61.300 0.283 0.000 1.053 166 I CB 1.435 39.394 38.000 -0.068 0.000 1.241 166 I HN 0.455 nan 8.210 nan 0.000 0.421 167 L N 4.752 125.787 121.223 -0.313 0.000 2.431 167 L HA 0.590 4.931 4.340 0.001 0.000 0.266 167 L C -1.011 175.735 176.870 -0.206 0.000 0.978 167 L CA -0.250 54.221 54.840 -0.616 0.000 0.822 167 L CB 2.196 43.217 42.059 -1.731 0.000 1.310 167 L HN 0.564 nan 8.230 nan 0.000 0.409 168 K N 4.470 124.783 120.400 -0.145 0.000 2.265 168 K HA 0.562 4.883 4.320 0.001 0.000 0.267 168 K C -1.911 174.730 176.600 0.069 0.000 0.994 168 K CA -0.461 55.802 56.287 -0.039 0.000 0.860 168 K CB 1.410 33.851 32.500 -0.098 0.000 1.099 168 K HN 0.556 nan 8.250 nan 0.000 0.448 169 Y N 0.095 120.412 120.300 0.029 0.000 2.424 169 Y HA 0.306 4.857 4.550 0.002 0.000 0.323 169 Y C 0.185 176.182 175.900 0.161 0.000 1.174 169 Y CA -0.289 57.817 58.100 0.011 0.000 1.060 169 Y CB 1.728 40.072 38.460 -0.194 0.000 1.314 169 Y HN 0.752 nan 8.280 nan 0.000 0.439 170 G N 3.190 111.523 108.800 -0.778 0.000 2.366 170 G HA2 0.112 4.073 3.960 0.001 0.000 0.299 170 G HA3 0.112 4.073 3.960 0.001 0.000 0.299 170 G C 1.148 175.921 174.900 -0.211 0.000 1.020 170 G CA 1.367 46.088 45.100 -0.631 0.000 1.026 170 G HN 2.311 nan 8.290 nan 0.000 0.512 171 G N -1.969 106.736 108.800 -0.159 0.000 2.179 171 G HA2 -0.223 3.738 3.960 0.001 0.000 0.260 171 G HA3 -0.223 3.738 3.960 0.001 0.000 0.260 171 G C 0.407 175.233 174.900 -0.123 0.000 0.977 171 G CA 1.260 46.288 45.100 -0.119 0.000 0.641 171 G HN 1.144 nan 8.290 nan 0.000 0.533 172 R N -1.098 119.346 120.500 -0.094 0.000 2.854 172 R HA 0.728 5.069 4.340 0.001 0.000 0.271 172 R C -0.249 175.917 176.300 -0.223 0.000 0.994 172 R CA -0.177 55.784 56.100 -0.233 0.000 0.945 172 R CB 2.417 32.441 30.300 -0.461 0.000 1.194 172 R HN 0.650 nan 8.270 nan 0.000 0.476 173 V N 1.291 120.997 119.914 -0.347 0.000 2.435 173 V HA 0.641 4.762 4.120 0.001 0.000 0.290 173 V C -1.580 174.371 176.094 -0.239 0.000 1.030 173 V CA -0.587 61.581 62.300 -0.221 0.000 0.881 173 V CB 0.743 32.392 31.823 -0.290 0.000 0.983 173 V HN 0.669 nan 8.190 nan 0.000 0.445 174 W N 4.097 125.335 121.300 -0.102 0.000 2.573 174 W HA 0.802 5.463 4.660 0.002 0.000 0.326 174 W C 0.273 176.862 176.519 0.118 0.000 1.049 174 W CA -0.165 57.157 57.345 -0.037 0.000 1.220 174 W CB 2.090 31.474 29.460 -0.127 0.000 1.373 174 W HN 0.870 nan 8.180 nan 0.000 0.507 175 T N -1.358 113.446 114.554 0.416 0.000 2.865 175 T HA 0.705 5.056 4.350 0.001 0.000 0.294 175 T C -1.248 173.656 174.700 0.340 0.000 1.119 175 T CA -0.918 61.468 62.100 0.477 0.000 1.007 175 T CB 1.507 70.581 68.868 0.344 0.000 1.225 175 T HN 0.066 nan 8.240 nan 0.000 0.515 176 F N 2.494 122.632 119.950 0.314 0.000 2.421 176 F HA 0.655 5.183 4.527 0.001 0.000 0.337 176 F C 0.847 176.835 175.800 0.313 0.000 1.105 176 F CA -0.029 58.119 58.000 0.248 0.000 1.049 176 F CB 1.362 40.416 39.000 0.090 0.000 1.139 176 F HN 0.922 nan 8.300 nan 0.000 0.479 177 H N 0.507 119.745 119.070 0.280 0.000 2.933 177 H HA 0.827 5.384 4.556 0.002 0.000 0.310 177 H C 0.005 175.438 175.328 0.176 0.000 1.351 177 H CA -1.335 54.840 56.048 0.213 0.000 1.137 177 H CB 1.167 31.026 29.762 0.163 0.000 1.853 177 H HN 0.910 nan 8.280 nan 0.000 0.539 178 G N 0.133 108.917 108.800 -0.026 0.000 2.418 178 G HA2 -0.040 3.921 3.960 0.001 0.000 0.206 178 G HA3 -0.040 3.921 3.960 0.001 0.000 0.206 178 G C -1.167 173.762 174.900 0.048 0.000 1.202 178 G CA -0.101 44.954 45.100 -0.075 0.000 1.061 178 G HN 0.933 nan 8.290 nan 0.000 0.563 179 E N 0.120 120.345 120.200 0.042 0.000 2.248 179 E HA 0.590 4.941 4.350 0.001 0.000 0.267 179 E C 0.586 177.223 176.600 0.062 0.000 0.877 179 E CA -0.055 56.384 56.400 0.064 0.000 0.759 179 E CB 1.405 31.133 29.700 0.045 0.000 1.182 179 E HN 0.944 nan 8.360 nan 0.000 0.418 180 T N 1.411 116.008 114.554 0.073 0.000 2.926 180 T HA 0.233 4.584 4.350 0.001 0.000 0.307 180 T C -1.709 173.014 174.700 0.039 0.000 1.059 180 T CA -1.186 60.945 62.100 0.052 0.000 1.122 180 T CB 1.060 69.960 68.868 0.053 0.000 0.972 180 T HN 0.339 nan 8.240 nan 0.000 0.545 181 P HA 0.295 nan 4.420 nan 0.000 0.249 181 P C 0.114 177.424 177.300 0.017 0.000 1.583 181 P CA -0.323 62.785 63.100 0.013 0.000 0.988 181 P CB 0.023 31.724 31.700 0.003 0.000 1.530 182 R N -0.239 120.279 120.500 0.031 0.000 2.662 182 R HA 0.428 4.769 4.340 0.001 0.000 0.396 182 R C 0.299 176.634 176.300 0.057 0.000 1.096 182 R CA -0.356 55.765 56.100 0.036 0.000 1.081 182 R CB 0.857 31.170 30.300 0.023 0.000 1.382 182 R HN 0.087 nan 8.270 nan 0.000 0.580 183 A N 1.166 124.042 122.820 0.093 0.000 2.440 183 A HA 0.367 4.688 4.320 0.001 0.000 0.251 183 A C 0.521 178.261 177.584 0.261 0.000 1.089 183 A CA 0.073 52.211 52.037 0.169 0.000 0.779 183 A CB 0.325 19.458 19.000 0.221 0.000 1.022 183 A HN 0.272 nan 8.150 nan 0.000 0.492 184 T N -0.775 113.908 114.554 0.216 0.000 2.888 184 T HA 0.737 5.088 4.350 0.001 0.000 0.288 184 T C 0.265 174.995 174.700 0.049 0.000 1.063 184 T CA -0.055 62.131 62.100 0.143 0.000 1.010 184 T CB 1.022 69.940 68.868 0.085 0.000 1.214 184 T HN 1.029 nan 8.240 nan 0.000 0.533 185 T N -0.903 113.546 114.554 -0.175 0.000 2.849 185 T HA 0.608 4.958 4.350 0.001 0.000 0.284 185 T C -0.763 174.065 174.700 0.213 0.000 1.004 185 T CA -0.425 61.597 62.100 -0.131 0.000 1.021 185 T CB 0.971 69.774 68.868 -0.108 0.000 1.013 185 T HN 0.856 nan 8.240 nan 0.000 0.527 186 D N -1.026 119.523 120.400 0.248 0.000 2.599 186 D HA 0.485 5.126 4.640 0.001 0.000 0.252 186 D C -1.201 175.024 176.300 -0.126 0.000 1.232 186 D CA -0.462 53.601 54.000 0.105 0.000 0.819 186 D CB 2.221 42.975 40.800 -0.077 0.000 1.401 186 D HN 0.820 nan 8.370 nan 0.000 0.429 187 S N 0.189 115.580 115.700 -0.515 0.000 2.568 187 S HA 0.865 5.336 4.470 0.001 0.000 0.302 187 S C -0.970 173.313 174.600 -0.528 0.000 1.082 187 S CA -0.591 57.012 58.200 -0.995 0.000 1.009 187 S CB 1.549 63.674 63.200 -1.791 0.000 1.069 187 S HN 0.271 nan 8.310 nan 0.000 0.500 188 S N 1.992 117.430 115.700 -0.436 0.000 2.561 188 S HA 0.625 5.096 4.470 0.001 0.000 0.303 188 S C -0.093 174.405 174.600 -0.170 0.000 1.110 188 S CA -0.862 57.207 58.200 -0.219 0.000 1.034 188 S CB 1.494 64.676 63.200 -0.030 0.000 1.010 188 S HN 1.010 nan 8.310 nan 0.000 0.482 189 S N 1.768 117.398 115.700 -0.116 0.000 2.614 189 S HA 0.754 5.225 4.470 0.001 0.000 0.265 189 S C 0.033 174.649 174.600 0.027 0.000 1.303 189 S CA -0.511 57.642 58.200 -0.078 0.000 1.000 189 S CB 1.351 64.514 63.200 -0.061 0.000 0.935 189 S HN 0.734 nan 8.310 nan 0.000 0.551 190 T N -1.110 113.432 114.554 -0.020 0.000 2.942 190 T HA 0.577 4.928 4.350 0.001 0.000 0.327 190 T C 0.281 174.963 174.700 -0.029 0.000 1.360 190 T CA -0.083 62.023 62.100 0.010 0.000 1.055 190 T CB 1.053 69.865 68.868 -0.094 0.000 1.261 190 T HN 0.997 nan 8.240 nan 0.000 0.485 191 A N 2.919 125.735 122.820 -0.007 0.000 2.218 191 A HA 0.350 4.671 4.320 0.001 0.000 0.209 191 A C 0.924 178.480 177.584 -0.046 0.000 1.168 191 A CA 0.277 52.300 52.037 -0.023 0.000 0.804 191 A CB -0.358 18.641 19.000 -0.003 0.000 0.834 191 A HN 0.777 nan 8.150 nan 0.000 0.482 192 N N 0.125 118.785 118.700 -0.066 0.000 2.726 192 N HA 0.208 4.948 4.740 0.001 0.000 0.253 192 N C 0.270 175.698 175.510 -0.136 0.000 1.530 192 N CA -0.227 52.770 53.050 -0.088 0.000 0.772 192 N CB 0.520 38.961 38.487 -0.077 0.000 1.220 192 N HN 0.121 nan 8.380 nan 0.000 0.508 193 L N 2.931 124.063 121.223 -0.150 0.000 2.093 193 L HA 0.078 4.419 4.340 0.001 0.000 0.208 193 L C 1.470 178.235 176.870 -0.175 0.000 1.085 193 L CA 1.792 56.512 54.840 -0.199 0.000 0.755 193 L CB -0.345 41.609 42.059 -0.175 0.000 0.904 193 L HN 0.483 nan 8.230 nan 0.000 0.435 194 N N -0.463 118.159 118.700 -0.131 0.000 2.223 194 N HA -0.169 4.572 4.740 0.001 0.000 0.185 194 N C 0.681 176.121 175.510 -0.117 0.000 1.016 194 N CA 1.249 54.232 53.050 -0.112 0.000 0.863 194 N CB -0.144 38.293 38.487 -0.083 0.000 0.983 194 N HN 0.420 nan 8.380 nan 0.000 0.429 195 N N 0.354 118.982 118.700 -0.120 0.000 2.322 195 N HA 0.180 4.921 4.740 0.001 0.000 0.194 195 N C -0.545 174.883 175.510 -0.136 0.000 1.126 195 N CA 0.067 53.049 53.050 -0.114 0.000 0.845 195 N CB 0.392 38.819 38.487 -0.100 0.000 0.976 195 N HN 0.180 nan 8.380 nan 0.000 0.475 196 I N 1.449 121.918 120.570 -0.168 0.000 2.406 196 I HA 0.020 4.191 4.170 0.001 0.000 0.293 196 I C 0.520 176.546 176.117 -0.151 0.000 1.101 196 I CA -0.255 60.943 61.300 -0.170 0.000 1.334 196 I CB 0.051 37.888 38.000 -0.272 0.000 1.421 196 I HN 0.133 nan 8.210 nan 0.000 0.513 197 S N 7.199 122.838 115.700 -0.101 0.000 2.730 197 S HA 0.738 5.208 4.470 0.001 0.000 0.284 197 S C -0.421 174.142 174.600 -0.062 0.000 1.153 197 S CA -0.803 57.328 58.200 -0.115 0.000 0.995 197 S CB 2.526 65.687 63.200 -0.065 0.000 1.058 197 S HN 0.553 nan 8.310 nan 0.000 0.552 198 I N 0.227 120.737 120.570 -0.100 0.000 2.656 198 I HA 0.389 4.560 4.170 0.001 0.000 0.292 198 I C -1.353 174.763 176.117 -0.000 0.000 1.144 198 I CA -0.346 60.934 61.300 -0.033 0.000 1.038 198 I CB 2.305 40.215 38.000 -0.151 0.000 1.244 198 I HN 0.724 nan 8.210 nan 0.000 0.420 199 T N 7.772 122.334 114.554 0.013 0.000 2.758 199 T HA 0.563 4.914 4.350 0.001 0.000 0.285 199 T C -0.286 174.302 174.700 -0.187 0.000 0.981 199 T CA -0.201 61.841 62.100 -0.097 0.000 0.965 199 T CB 0.632 69.421 68.868 -0.133 0.000 0.927 199 T HN 0.269 nan 8.240 nan 0.000 0.448 200 I N 2.896 123.326 120.570 -0.234 0.000 2.354 200 I HA 0.313 4.484 4.170 0.001 0.000 0.292 200 I C 0.443 176.435 176.117 -0.208 0.000 0.989 200 I CA -0.720 60.468 61.300 -0.186 0.000 1.188 200 I CB 1.413 39.220 38.000 -0.321 0.000 1.342 200 I HN 0.775 nan 8.210 nan 0.000 0.457 201 H N 2.726 121.849 119.070 0.088 0.000 2.505 201 H HA 0.343 4.900 4.556 0.001 0.000 0.289 201 H C 0.134 175.515 175.328 0.089 0.000 1.052 201 H CA -0.032 56.065 56.048 0.082 0.000 1.156 201 H CB 0.578 30.384 29.762 0.075 0.000 1.507 201 H HN 0.510 nan 8.280 nan 0.000 0.548 202 S N -0.232 115.576 115.700 0.180 0.000 2.588 202 S HA 0.176 4.646 4.470 0.001 0.000 0.269 202 S C -1.126 173.583 174.600 0.181 0.000 1.157 202 S CA -0.945 57.347 58.200 0.154 0.000 0.824 202 S CB 1.277 64.564 63.200 0.144 0.000 1.126 202 S HN 0.301 nan 8.310 nan 0.000 0.464 203 E N 1.021 121.283 120.200 0.104 0.000 2.442 203 E HA 0.350 4.701 4.350 0.001 0.000 0.262 203 E C -0.687 175.967 176.600 0.090 0.000 1.004 203 E CA 0.611 57.024 56.400 0.022 0.000 0.928 203 E CB 0.299 29.929 29.700 -0.118 0.000 0.937 203 E HN 0.403 nan 8.360 nan 0.000 0.446 204 F N 0.610 120.419 119.950 -0.236 0.000 2.643 204 F HA 0.592 5.120 4.527 0.002 0.000 0.314 204 F C -1.485 174.101 175.800 -0.355 0.000 1.096 204 F CA -1.128 56.776 58.000 -0.160 0.000 0.953 204 F CB 0.913 39.936 39.000 0.039 0.000 1.345 204 F HN 0.230 nan 8.300 nan 0.000 0.468 205 Y N 1.303 121.690 120.300 0.146 0.000 2.630 205 Y HA 0.731 5.282 4.550 0.001 0.000 0.337 205 Y C -0.498 175.574 175.900 0.286 0.000 1.051 205 Y CA -1.376 56.741 58.100 0.030 0.000 1.121 205 Y CB 1.724 40.141 38.460 -0.072 0.000 1.299 205 Y HN 0.377 nan 8.280 nan 0.000 0.498 206 I N 3.286 124.115 120.570 0.430 0.000 2.436 206 I HA 0.411 4.582 4.170 0.001 0.000 0.289 206 I C -0.895 175.456 176.117 0.390 0.000 1.010 206 I CA -0.888 60.674 61.300 0.437 0.000 1.098 206 I CB 1.211 39.438 38.000 0.378 0.000 1.266 206 I HN 0.494 nan 8.210 nan 0.000 0.434 207 I N 7.723 128.556 120.570 0.438 0.000 2.478 207 I HA 0.330 4.501 4.170 0.001 0.000 0.287 207 I C -2.379 173.983 176.117 0.409 0.000 1.042 207 I CA -1.904 59.624 61.300 0.380 0.000 1.067 207 I CB 2.510 40.706 38.000 0.327 0.000 1.233 207 I HN 0.234 nan 8.210 nan 0.000 0.431 208 P HA 0.071 nan 4.420 nan 0.000 0.269 208 P C 0.519 177.840 177.300 0.036 0.000 1.209 208 P CA -0.263 62.839 63.100 0.003 0.000 0.776 208 P CB 1.007 32.672 31.700 -0.058 0.000 0.876 209 R N 1.633 122.061 120.500 -0.121 0.000 2.119 209 R HA -0.143 4.197 4.340 0.001 0.000 0.246 209 R C 2.139 178.401 176.300 -0.064 0.000 1.146 209 R CA 2.013 58.051 56.100 -0.102 0.000 0.962 209 R CB -1.133 28.956 30.300 -0.351 0.000 0.863 209 R HN 0.501 nan 8.270 nan 0.000 0.442 210 S N 0.834 116.476 115.700 -0.097 0.000 2.434 210 S HA -0.219 4.252 4.470 0.001 0.000 0.243 210 S C 1.131 175.719 174.600 -0.021 0.000 1.045 210 S CA 1.550 59.713 58.200 -0.061 0.000 1.019 210 S CB -0.138 63.032 63.200 -0.049 0.000 0.811 210 S HN 0.468 nan 8.310 nan 0.000 0.485 211 Q N -0.634 119.180 119.800 0.022 0.000 2.182 211 Q HA 0.274 4.615 4.340 0.001 0.000 0.305 211 Q C 1.132 177.153 176.000 0.035 0.000 0.880 211 Q CA -0.185 55.635 55.803 0.028 0.000 1.131 211 Q CB 0.582 29.352 28.738 0.053 0.000 1.237 211 Q HN 0.497 nan 8.270 nan 0.000 0.447 212 E N 0.679 120.908 120.200 0.049 0.000 2.118 212 E HA -0.227 4.124 4.350 0.001 0.000 0.195 212 E C 1.739 178.303 176.600 -0.060 0.000 0.992 212 E CA 1.690 58.110 56.400 0.033 0.000 0.804 212 E CB 0.208 29.976 29.700 0.113 0.000 0.741 212 E HN 0.422 nan 8.360 nan 0.000 0.458 213 S N 0.122 115.786 115.700 -0.059 0.000 2.419 213 S HA -0.205 4.266 4.470 0.001 0.000 0.235 213 S C 1.893 176.398 174.600 -0.159 0.000 1.019 213 S CA 1.342 59.490 58.200 -0.087 0.000 0.982 213 S CB -0.158 62.997 63.200 -0.075 0.000 0.789 213 S HN 0.168 nan 8.310 nan 0.000 0.490 214 K N 0.100 120.395 120.400 -0.175 0.000 2.062 214 K HA 0.036 4.357 4.320 0.001 0.000 0.205 214 K C 2.599 178.951 176.600 -0.413 0.000 1.051 214 K CA 1.079 57.170 56.287 -0.325 0.000 0.941 214 K CB -0.598 31.785 32.500 -0.196 0.000 0.719 214 K HN 0.521 nan 8.250 nan 0.000 0.440 215 C N 1.660 120.845 119.300 -0.191 0.000 2.429 215 C HA -0.092 4.369 4.460 0.001 0.000 0.277 215 C C 2.533 177.296 174.990 -0.377 0.000 1.262 215 C CA 1.098 59.998 59.018 -0.196 0.000 1.733 215 C CB -1.211 26.327 27.740 -0.336 0.000 2.010 215 C HN 0.551 nan 8.230 nan 0.000 0.483 216 N N 0.518 119.052 118.700 -0.277 0.000 2.104 216 N HA -0.165 4.576 4.740 0.001 0.000 0.190 216 N C 1.685 177.039 175.510 -0.259 0.000 1.024 216 N CA 1.919 54.846 53.050 -0.206 0.000 0.853 216 N CB -0.399 38.099 38.487 0.018 0.000 1.008 216 N HN 0.694 nan 8.380 nan 0.000 0.424 217 E N -0.791 119.233 120.200 -0.292 0.000 2.051 217 E HA -0.190 4.160 4.350 0.001 0.000 0.192 217 E C 1.878 178.307 176.600 -0.285 0.000 0.991 217 E CA 1.315 57.529 56.400 -0.310 0.000 0.799 217 E CB -0.188 29.266 29.700 -0.409 0.000 0.748 217 E HN 0.444 nan 8.360 nan 0.000 0.449 218 Y N 0.619 120.783 120.300 -0.225 0.000 2.145 218 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 218 Y C 2.280 178.013 175.900 -0.278 0.000 1.145 218 Y CA 0.529 58.485 58.100 -0.240 0.000 1.148 218 Y CB -0.506 37.799 38.460 -0.259 0.000 0.981 218 Y HN 0.069 nan 8.280 nan 0.000 0.507 219 I N 0.357 120.766 120.570 -0.268 0.000 2.151 219 I HA -0.373 3.798 4.170 0.001 0.000 0.243 219 I C 1.529 177.511 176.117 -0.226 0.000 1.080 219 I CA 1.991 63.047 61.300 -0.407 0.000 1.339 219 I CB -1.090 36.321 38.000 -0.982 0.000 1.039 219 I HN 0.370 nan 8.210 nan 0.000 0.409 220 N N 0.190 118.778 118.700 -0.187 0.000 2.368 220 N HA -0.068 4.673 4.740 0.001 0.000 0.176 220 N C 1.031 176.511 175.510 -0.049 0.000 1.021 220 N CA 0.797 53.794 53.050 -0.090 0.000 0.888 220 N CB 0.086 38.530 38.487 -0.071 0.000 0.995 220 N HN 0.387 nan 8.380 nan 0.000 0.437 221 N N -0.765 117.902 118.700 -0.054 0.000 2.171 221 N HA 0.258 4.999 4.740 0.001 0.000 0.212 221 N C -0.158 175.352 175.510 -0.000 0.000 1.184 221 N CA 0.192 53.227 53.050 -0.025 0.000 0.888 221 N CB 1.668 40.132 38.487 -0.039 0.000 1.038 221 N HN 0.156 nan 8.380 nan 0.000 0.517 222 G N 0.485 109.289 108.800 0.007 0.000 2.756 222 G HA2 -0.202 3.759 3.960 0.001 0.000 0.678 222 G HA3 -0.202 3.759 3.960 0.001 0.000 0.678 222 G C -0.559 174.373 174.900 0.053 0.000 1.349 222 G CA -0.823 44.281 45.100 0.007 0.000 0.847 222 G HN 0.072 nan 8.290 nan 0.000 0.548 223 L N 0.000 121.185 121.223 -0.063 0.000 2.949 223 L HA 0.000 4.341 4.340 0.001 0.000 0.249 223 L CA 0.000 54.739 54.840 -0.168 0.000 0.813 223 L CB 0.000 41.847 42.059 -0.353 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502