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 1jyq_1_B DATA FIRST_RESID 56 DATA SEQUENCE GSMAWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDI 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 56 G C 0.000 174.851 174.900 -0.082 0.000 0.946 56 G CA 0.000 45.070 45.100 -0.051 0.000 0.502 57 S N 0.004 115.639 115.700 -0.108 0.000 2.589 57 S HA 0.529 4.999 4.470 -0.000 0.000 0.265 57 S C 0.610 175.070 174.600 -0.233 0.000 1.342 57 S CA -0.334 57.767 58.200 -0.165 0.000 1.005 57 S CB 0.658 63.764 63.200 -0.157 0.000 0.909 57 S HN 0.547 nan 8.310 nan 0.000 0.555 58 M N 1.879 121.247 119.600 -0.387 0.000 2.162 58 M HA 0.250 4.729 4.480 -0.000 0.000 0.356 58 M C 1.336 177.287 176.300 -0.582 0.000 1.303 58 M CA -0.399 54.511 55.300 -0.650 0.000 1.116 58 M CB 0.460 32.241 32.600 -1.364 0.000 1.632 58 M HN 0.998 nan 8.290 nan 0.000 0.469 59 A N 5.000 127.597 122.820 -0.372 0.000 2.067 59 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 59 A C 1.520 179.053 177.584 -0.085 0.000 1.158 59 A CA 1.000 52.937 52.037 -0.167 0.000 0.661 59 A CB -0.458 18.554 19.000 0.020 0.000 0.801 59 A HN 0.963 nan 8.150 nan 0.000 0.452 60 W N -3.527 117.775 121.300 0.004 0.000 3.278 60 W HA 0.392 5.053 4.660 0.001 0.000 0.308 60 W C -0.134 176.495 176.519 0.183 0.000 1.253 60 W CA -0.870 56.461 57.345 -0.023 0.000 1.759 60 W CB -0.682 28.624 29.460 -0.257 0.000 1.093 60 W HN 0.203 nan 8.180 nan 0.000 0.648 61 F N 1.847 121.663 119.950 -0.223 0.000 2.371 61 F HA 0.369 4.895 4.527 -0.001 0.000 0.363 61 F C -0.243 175.503 175.800 -0.089 0.000 1.122 61 F CA -1.742 56.219 58.000 -0.065 0.000 1.129 61 F CB 0.501 39.281 39.000 -0.367 0.000 1.173 61 F HN -0.276 nan 8.300 nan 0.000 0.489 62 F N 3.983 123.585 119.950 -0.580 0.000 2.664 62 F HA 0.365 4.892 4.527 -0.000 0.000 0.303 62 F C 1.391 176.880 175.800 -0.519 0.000 1.092 62 F CA 0.300 58.043 58.000 -0.428 0.000 1.305 62 F CB -0.219 38.651 39.000 -0.217 0.000 1.054 62 F HN 0.768 nan 8.300 nan 0.000 0.565 63 G N 0.948 109.176 108.800 -0.953 0.000 2.552 63 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.265 63 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.265 63 G C 0.149 174.940 174.900 -0.182 0.000 1.234 63 G CA -0.264 44.532 45.100 -0.508 0.000 0.944 63 G HN 0.270 nan 8.290 nan 0.000 0.568 64 K N 1.295 121.663 120.400 -0.053 0.000 2.206 64 K HA 0.506 4.826 4.320 -0.000 0.000 0.268 64 K C 0.501 177.095 176.600 -0.009 0.000 1.111 64 K CA -0.251 56.027 56.287 -0.015 0.000 0.955 64 K CB -0.679 31.824 32.500 0.005 0.000 1.406 64 K HN 0.642 nan 8.250 nan 0.000 0.427 65 I N 0.528 121.095 120.570 -0.006 0.000 2.740 65 I HA 0.628 4.798 4.170 -0.000 0.000 0.303 65 I C -2.745 173.363 176.117 -0.015 0.000 1.044 65 I CA -3.348 57.953 61.300 0.001 0.000 1.064 65 I CB 1.946 39.959 38.000 0.021 0.000 1.249 65 I HN 0.250 nan 8.210 nan 0.000 0.433 66 P HA 0.211 nan 4.420 nan 0.000 0.274 66 P C 0.202 177.471 177.300 -0.051 0.000 1.237 66 P CA -0.473 62.604 63.100 -0.038 0.000 0.793 66 P CB 0.778 32.457 31.700 -0.034 0.000 0.977 67 R N 2.184 122.631 120.500 -0.089 0.000 2.091 67 R HA -0.209 4.130 4.340 -0.000 0.000 0.238 67 R C 1.801 178.047 176.300 -0.090 0.000 1.136 67 R CA 2.142 58.145 56.100 -0.161 0.000 0.959 67 R CB -0.986 29.134 30.300 -0.301 0.000 0.856 67 R HN 0.527 nan 8.270 nan 0.000 0.437 68 A N 1.005 123.784 122.820 -0.069 0.000 1.933 68 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 68 A C 2.051 179.626 177.584 -0.015 0.000 1.175 68 A CA 1.801 53.820 52.037 -0.031 0.000 0.628 68 A CB -0.416 18.565 19.000 -0.031 0.000 0.814 68 A HN 0.316 nan 8.150 nan 0.000 0.444 69 K N 0.309 120.695 120.400 -0.023 0.000 2.057 69 K HA 0.096 4.415 4.320 -0.000 0.000 0.206 69 K C 1.956 178.532 176.600 -0.041 0.000 1.050 69 K CA 1.601 57.872 56.287 -0.027 0.000 0.935 69 K CB -0.637 31.848 32.500 -0.025 0.000 0.715 69 K HN 0.287 nan 8.250 nan 0.000 0.439 70 A N 0.891 123.692 122.820 -0.033 0.000 1.933 70 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 70 A C 1.963 179.550 177.584 0.005 0.000 1.175 70 A CA 1.786 53.797 52.037 -0.044 0.000 0.628 70 A CB -0.513 18.503 19.000 0.027 0.000 0.814 70 A HN 0.520 nan 8.150 nan 0.000 0.444 71 E N -0.618 119.624 120.200 0.069 0.000 2.072 71 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 71 E C 2.100 178.707 176.600 0.011 0.000 0.985 71 E CA 0.948 57.386 56.400 0.064 0.000 0.801 71 E CB -0.169 29.593 29.700 0.103 0.000 0.750 71 E HN 0.673 nan 8.360 nan 0.000 0.452 72 E N 1.266 121.466 120.200 -0.001 0.000 2.058 72 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 72 E C 2.030 178.614 176.600 -0.026 0.000 0.997 72 E CA 1.378 57.771 56.400 -0.012 0.000 0.801 72 E CB -0.093 29.599 29.700 -0.014 0.000 0.746 72 E HN 0.261 nan 8.360 nan 0.000 0.450 73 M N 0.115 119.686 119.600 -0.049 0.000 2.086 73 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 73 M C 2.560 178.821 176.300 -0.065 0.000 1.067 73 M CA 1.368 56.624 55.300 -0.073 0.000 1.116 73 M CB -0.250 32.262 32.600 -0.148 0.000 1.348 73 M HN 0.080 nan 8.290 nan 0.000 0.407 74 L N -0.403 120.783 121.223 -0.063 0.000 2.217 74 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 74 L C 2.716 179.579 176.870 -0.012 0.000 1.107 74 L CA 1.074 55.892 54.840 -0.037 0.000 0.783 74 L CB -0.778 41.266 42.059 -0.025 0.000 0.919 74 L HN 0.420 nan 8.230 nan 0.000 0.442 75 S N -0.110 115.584 115.700 -0.010 0.000 2.423 75 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 75 S C 1.811 176.406 174.600 -0.009 0.000 1.014 75 S CA 0.802 59.001 58.200 -0.002 0.000 0.965 75 S CB -0.222 62.979 63.200 0.001 0.000 0.785 75 S HN 0.418 nan 8.310 nan 0.000 0.495 76 K N 0.535 120.925 120.400 -0.017 0.000 2.418 76 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 76 K C 0.517 177.097 176.600 -0.034 0.000 1.035 76 K CA 0.210 56.484 56.287 -0.022 0.000 1.003 76 K CB 0.040 32.528 32.500 -0.020 0.000 0.793 76 K HN 0.419 nan 8.250 nan 0.000 0.494 77 Q N 0.763 120.543 119.800 -0.033 0.000 2.373 77 Q HA 0.066 4.406 4.340 -0.000 0.000 0.255 77 Q C 0.748 176.692 176.000 -0.092 0.000 0.980 77 Q CA 0.523 56.295 55.803 -0.051 0.000 0.882 77 Q CB 1.080 29.811 28.738 -0.012 0.000 1.249 77 Q HN 0.141 nan 8.270 nan 0.000 0.438 78 R N 0.512 120.883 120.500 -0.215 0.000 2.210 78 R HA 0.035 4.375 4.340 -0.000 0.000 0.203 78 R C 0.014 176.132 176.300 -0.304 0.000 1.010 78 R CA 0.423 56.343 56.100 -0.300 0.000 1.008 78 R CB 0.443 30.491 30.300 -0.420 0.000 0.923 78 R HN 0.523 nan 8.270 nan 0.000 0.469 79 H N 0.726 119.819 119.070 0.039 0.000 2.459 79 H HA 0.171 4.727 4.556 -0.000 0.000 0.332 79 H C -0.603 174.751 175.328 0.043 0.000 1.094 79 H CA -0.961 55.112 56.048 0.041 0.000 1.224 79 H CB 1.015 30.807 29.762 0.050 0.000 1.449 79 H HN -0.088 nan 8.280 nan 0.000 0.484 80 D N 1.051 121.541 120.400 0.150 0.000 2.455 80 D HA 0.187 4.827 4.640 -0.000 0.000 0.241 80 D C 1.520 177.857 176.300 0.062 0.000 1.138 80 D CA 1.509 55.547 54.000 0.064 0.000 0.877 80 D CB 0.848 41.631 40.800 -0.028 0.000 1.187 80 D HN 0.920 nan 8.370 nan 0.000 0.451 81 G N 0.910 109.742 108.800 0.055 0.000 2.213 81 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.236 81 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.236 81 G C 0.544 175.564 174.900 0.201 0.000 0.991 81 G CA 0.203 45.341 45.100 0.062 0.000 0.629 81 G HN 0.885 nan 8.290 nan 0.000 0.517 82 A N 0.274 123.226 122.820 0.220 0.000 2.540 82 A HA 0.633 4.952 4.320 -0.000 0.000 0.239 82 A C 0.094 177.862 177.584 0.307 0.000 1.061 82 A CA 1.324 53.513 52.037 0.253 0.000 0.758 82 A CB -0.180 18.906 19.000 0.144 0.000 0.991 82 A HN 1.930 nan 8.150 nan 0.000 0.502 83 F N 0.179 120.153 119.950 0.039 0.000 2.779 83 F HA 0.768 5.295 4.527 0.000 0.000 0.316 83 F C -1.355 174.468 175.800 0.038 0.000 1.164 83 F CA -1.720 56.288 58.000 0.014 0.000 0.924 83 F CB 0.838 39.828 39.000 -0.015 0.000 1.348 83 F HN 0.788 nan 8.300 nan 0.000 0.467 84 L N -0.046 121.106 121.223 -0.119 0.000 2.671 84 L HA 0.785 5.125 4.340 -0.000 0.000 0.259 84 L C -1.907 175.067 176.870 0.173 0.000 1.021 84 L CA -0.995 53.748 54.840 -0.161 0.000 0.871 84 L CB 2.101 43.935 42.059 -0.375 0.000 1.472 84 L HN 0.770 nan 8.230 nan 0.000 0.410 85 I N 1.530 122.295 120.570 0.324 0.000 2.433 85 I HA 0.667 4.837 4.170 -0.000 0.000 0.292 85 I C -0.464 175.794 176.117 0.235 0.000 1.001 85 I CA -0.631 60.881 61.300 0.354 0.000 1.119 85 I CB 1.778 40.088 38.000 0.517 0.000 1.289 85 I HN 0.859 nan 8.210 nan 0.000 0.438 86 R N 4.133 124.758 120.500 0.209 0.000 2.888 86 R HA 0.596 4.936 4.340 -0.000 0.000 0.264 86 R C -1.214 175.225 176.300 0.232 0.000 1.045 86 R CA -1.007 55.150 56.100 0.095 0.000 0.962 86 R CB 1.638 31.968 30.300 0.049 0.000 1.210 86 R HN 0.409 nan 8.270 nan 0.000 0.479 87 E N 1.266 121.549 120.200 0.138 0.000 2.130 87 E HA 0.094 4.443 4.350 -0.000 0.000 0.284 87 E C -0.628 175.980 176.600 0.012 0.000 1.018 87 E CA -0.410 56.047 56.400 0.096 0.000 0.817 87 E CB 1.706 31.456 29.700 0.083 0.000 1.078 87 E HN 0.458 nan 8.360 nan 0.000 0.396 88 S N 2.714 118.403 115.700 -0.019 0.000 2.549 88 S HA -0.047 4.423 4.470 -0.000 0.000 0.286 88 S C 0.900 175.473 174.600 -0.044 0.000 1.314 88 S CA 0.101 58.283 58.200 -0.029 0.000 1.062 88 S CB 0.481 63.659 63.200 -0.036 0.000 0.865 88 S HN 0.481 nan 8.310 nan 0.000 0.498 89 E N 2.295 122.470 120.200 -0.042 0.000 2.166 89 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 89 E C 2.095 178.670 176.600 -0.043 0.000 0.967 89 E CA 0.898 57.274 56.400 -0.039 0.000 0.840 89 E CB -0.071 29.606 29.700 -0.037 0.000 0.795 89 E HN 0.840 nan 8.360 nan 0.000 0.470 90 S N 0.727 116.397 115.700 -0.049 0.000 2.428 90 S HA 0.076 4.546 4.470 -0.000 0.000 0.230 90 S C 1.184 175.759 174.600 -0.043 0.000 1.014 90 S CA 0.420 58.592 58.200 -0.047 0.000 0.957 90 S CB 0.271 63.438 63.200 -0.055 0.000 0.784 90 S HN 0.141 nan 8.310 nan 0.000 0.499 91 A N 2.342 125.134 122.820 -0.047 0.000 2.978 91 A HA 0.673 4.993 4.320 -0.000 0.000 0.341 91 A C -3.011 174.538 177.584 -0.059 0.000 1.105 91 A CA -1.774 50.236 52.037 -0.046 0.000 0.819 91 A CB 0.341 19.315 19.000 -0.043 0.000 1.080 91 A HN 0.242 nan 8.150 nan 0.000 0.476 92 P HA 0.232 nan 4.420 nan 0.000 0.262 92 P C 1.232 178.481 177.300 -0.086 0.000 1.182 92 P CA 2.221 65.282 63.100 -0.065 0.000 0.761 92 P CB 0.743 32.417 31.700 -0.044 0.000 0.795 93 G N 1.672 110.390 108.800 -0.137 0.000 2.213 93 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.236 93 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.236 93 G C -0.156 174.605 174.900 -0.233 0.000 0.991 93 G CA -0.262 44.739 45.100 -0.166 0.000 0.629 93 G HN 0.515 nan 8.290 nan 0.000 0.517 94 D N 0.020 120.297 120.400 -0.205 0.000 2.181 94 D HA 0.679 5.319 4.640 -0.000 0.000 0.248 94 D C -0.031 176.133 176.300 -0.228 0.000 1.020 94 D CA -0.263 53.647 54.000 -0.149 0.000 0.891 94 D CB 0.876 41.648 40.800 -0.046 0.000 1.187 94 D HN 0.036 nan 8.370 nan 0.000 0.443 95 F N 0.284 120.298 119.950 0.108 0.000 2.397 95 F HA 0.429 4.955 4.527 -0.001 0.000 0.331 95 F C 0.811 176.662 175.800 0.086 0.000 1.090 95 F CA -0.400 57.674 58.000 0.124 0.000 1.065 95 F CB 1.378 40.466 39.000 0.147 0.000 1.184 95 F HN -0.021 nan 8.300 nan 0.000 0.499 96 S N 2.655 118.531 115.700 0.293 0.000 2.502 96 S HA 0.568 5.038 4.470 -0.000 0.000 0.304 96 S C -1.427 173.304 174.600 0.218 0.000 1.097 96 S CA -0.545 57.775 58.200 0.201 0.000 1.045 96 S CB 1.654 64.937 63.200 0.138 0.000 1.019 96 S HN 0.479 nan 8.310 nan 0.000 0.481 97 L N 3.519 124.858 121.223 0.193 0.000 2.276 97 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 97 L C -0.471 176.516 176.870 0.196 0.000 1.024 97 L CA 0.164 55.100 54.840 0.160 0.000 0.826 97 L CB 0.864 42.923 42.059 -0.001 0.000 1.211 97 L HN 0.521 nan 8.230 nan 0.000 0.422 98 S N 3.869 119.681 115.700 0.187 0.000 2.508 98 S HA 0.785 5.254 4.470 -0.000 0.000 0.284 98 S C -0.834 173.831 174.600 0.108 0.000 1.192 98 S CA -0.521 57.747 58.200 0.113 0.000 1.070 98 S CB 1.733 65.013 63.200 0.133 0.000 1.004 98 S HN 0.608 nan 8.310 nan 0.000 0.493 99 V N 3.726 123.684 119.914 0.072 0.000 2.851 99 V HA 0.484 4.603 4.120 -0.000 0.000 0.307 99 V C -0.962 175.263 176.094 0.218 0.000 1.129 99 V CA -0.968 61.447 62.300 0.190 0.000 0.932 99 V CB 1.997 33.960 31.823 0.233 0.000 1.024 99 V HN 0.863 nan 8.190 nan 0.000 0.426 100 K N 5.096 125.628 120.400 0.221 0.000 2.349 100 K HA 0.360 4.679 4.320 -0.000 0.000 0.288 100 K C -1.559 175.264 176.600 0.371 0.000 1.058 100 K CA -0.179 56.234 56.287 0.210 0.000 0.953 100 K CB 0.377 32.954 32.500 0.128 0.000 0.997 100 K HN 0.541 nan 8.250 nan 0.000 0.477 101 F N 4.589 124.549 119.950 0.015 0.000 2.363 101 F HA 0.256 4.782 4.527 -0.001 0.000 0.366 101 F C 1.106 176.913 175.800 0.012 0.000 1.083 101 F CA -0.087 57.924 58.000 0.019 0.000 1.176 101 F CB 0.862 39.877 39.000 0.026 0.000 1.432 101 F HN 0.989 nan 8.300 nan 0.000 0.482 102 G N 3.586 112.473 108.800 0.145 0.000 2.774 102 G HA2 -0.512 3.448 3.960 -0.000 0.000 0.342 102 G HA3 -0.512 3.448 3.960 -0.000 0.000 0.342 102 G C 1.459 176.409 174.900 0.084 0.000 1.185 102 G CA 1.258 46.412 45.100 0.090 0.000 0.956 102 G HN 0.536 nan 8.290 nan 0.000 0.561 103 N N 1.869 120.619 118.700 0.083 0.000 2.142 103 N HA 0.150 4.890 4.740 -0.000 0.000 0.186 103 N C 0.284 175.824 175.510 0.049 0.000 1.023 103 N CA 1.542 54.626 53.050 0.058 0.000 0.852 103 N CB -0.018 38.500 38.487 0.052 0.000 0.998 103 N HN 0.617 nan 8.380 nan 0.000 0.424 104 D N -0.460 119.978 120.400 0.064 0.000 2.467 104 D HA 0.376 5.015 4.640 -0.000 0.000 0.245 104 D C -0.737 175.563 176.300 0.001 0.000 1.038 104 D CA -0.586 53.423 54.000 0.014 0.000 1.038 104 D CB 1.905 42.689 40.800 -0.027 0.000 1.278 104 D HN -0.294 nan 8.370 nan 0.000 0.564 105 V N 1.479 121.348 119.914 -0.075 0.000 2.384 105 V HA 0.217 4.336 4.120 -0.000 0.000 0.287 105 V C -0.177 175.696 176.094 -0.367 0.000 1.020 105 V CA -0.716 61.492 62.300 -0.153 0.000 0.850 105 V CB 1.435 33.177 31.823 -0.134 0.000 0.987 105 V HN 0.306 nan 8.190 nan 0.000 0.436 106 Q N 3.343 122.869 119.800 -0.457 0.000 2.214 106 Q HA 0.538 4.878 4.340 -0.000 0.000 0.251 106 Q C -0.831 174.833 176.000 -0.560 0.000 0.936 106 Q CA -0.477 54.979 55.803 -0.578 0.000 0.894 106 Q CB 1.822 30.043 28.738 -0.862 0.000 1.252 106 Q HN 0.677 nan 8.270 nan 0.000 0.448 107 H N 1.379 120.381 119.070 -0.114 0.000 2.589 107 H HA 0.404 4.960 4.556 -0.000 0.000 0.335 107 H C -0.834 174.453 175.328 -0.069 0.000 1.019 107 H CA -0.332 55.718 56.048 0.003 0.000 1.213 107 H CB 0.688 30.426 29.762 -0.041 0.000 1.472 107 H HN 0.360 nan 8.280 nan 0.000 0.508 108 F N 1.552 121.475 119.950 -0.044 0.000 2.443 108 F HA 0.256 4.783 4.527 -0.001 0.000 0.335 108 F C 0.819 176.568 175.800 -0.085 0.000 1.104 108 F CA -0.768 57.158 58.000 -0.123 0.000 1.013 108 F CB 1.580 40.467 39.000 -0.188 0.000 1.136 108 F HN 0.263 nan 8.300 nan 0.000 0.470 109 K N 2.505 122.919 120.400 0.024 0.000 2.276 109 K HA 0.428 4.748 4.320 -0.000 0.000 0.283 109 K C -1.036 175.552 176.600 -0.020 0.000 1.044 109 K CA -0.380 55.907 56.287 0.000 0.000 0.944 109 K CB 0.825 33.287 32.500 -0.064 0.000 1.012 109 K HN 0.486 nan 8.250 nan 0.000 0.472 110 V N 7.089 127.032 119.914 0.048 0.000 2.387 110 V HA 0.096 4.216 4.120 -0.000 0.000 0.260 110 V C 0.319 176.396 176.094 -0.028 0.000 1.054 110 V CA -0.304 62.021 62.300 0.043 0.000 0.967 110 V CB -0.001 31.924 31.823 0.170 0.000 1.036 110 V HN 0.674 nan 8.190 nan 0.000 0.481 111 L N 5.810 126.843 121.223 -0.317 0.000 2.439 111 L HA 0.591 4.931 4.340 -0.000 0.000 0.261 111 L C 0.508 177.123 176.870 -0.425 0.000 1.153 111 L CA -0.377 54.108 54.840 -0.592 0.000 0.808 111 L CB 0.582 41.815 42.059 -1.377 0.000 1.126 111 L HN 0.481 nan 8.230 nan 0.000 0.460 112 R N 0.448 120.838 120.500 -0.183 0.000 2.628 112 R HA 0.268 4.608 4.340 -0.000 0.000 0.288 112 R C -1.276 175.165 176.300 0.236 0.000 0.980 112 R CA -0.771 55.363 56.100 0.056 0.000 0.891 112 R CB 1.991 32.294 30.300 0.005 0.000 1.188 112 R HN 0.743 nan 8.270 nan 0.000 0.450 113 D N 1.172 121.769 120.400 0.328 0.000 2.506 113 D HA 0.109 4.749 4.640 -0.000 0.000 0.272 113 D C 1.170 177.524 176.300 0.090 0.000 1.214 113 D CA -0.467 53.680 54.000 0.245 0.000 1.067 113 D CB 0.216 41.094 40.800 0.130 0.000 1.117 113 D HN 0.492 nan 8.370 nan 0.000 0.578 114 G N -1.146 107.687 108.800 0.054 0.000 2.479 114 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.220 114 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.220 114 G C 1.205 176.109 174.900 0.006 0.000 1.115 114 G CA 0.898 46.013 45.100 0.025 0.000 0.757 114 G HN 0.655 nan 8.290 nan 0.000 0.560 115 A N -0.770 122.048 122.820 -0.003 0.000 2.275 115 A HA 0.509 4.829 4.320 -0.000 0.000 0.212 115 A C 1.952 179.514 177.584 -0.036 0.000 1.201 115 A CA 1.136 53.163 52.037 -0.017 0.000 0.843 115 A CB -0.205 18.782 19.000 -0.022 0.000 0.873 115 A HN 1.499 nan 8.150 nan 0.000 0.492 116 G N -0.497 108.274 108.800 -0.048 0.000 2.175 116 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 116 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 116 G C 0.269 175.009 174.900 -0.267 0.000 0.982 116 G CA 0.341 45.366 45.100 -0.125 0.000 0.641 116 G HN 0.536 nan 8.290 nan 0.000 0.527 117 K N -0.230 120.087 120.400 -0.138 0.000 2.258 117 K HA 0.460 4.780 4.320 -0.000 0.000 0.264 117 K C -0.241 176.346 176.600 -0.021 0.000 1.007 117 K CA -0.116 56.108 56.287 -0.105 0.000 0.941 117 K CB 0.403 32.904 32.500 0.002 0.000 0.966 117 K HN 0.234 nan 8.250 nan 0.000 0.480 118 Y N 1.540 122.005 120.300 0.276 0.000 2.352 118 Y HA 0.414 4.963 4.550 -0.001 0.000 0.326 118 Y C -0.024 176.185 175.900 0.515 0.000 1.166 118 Y CA -0.635 57.654 58.100 0.315 0.000 1.182 118 Y CB 0.813 39.414 38.460 0.235 0.000 1.216 118 Y HN 0.448 nan 8.280 nan 0.000 0.474 119 F N -1.252 118.909 119.950 0.353 0.000 2.713 119 F HA 0.561 5.088 4.527 0.000 0.000 0.311 119 F C -1.189 174.722 175.800 0.184 0.000 1.141 119 F CA -1.284 56.900 58.000 0.305 0.000 0.939 119 F CB 0.776 39.876 39.000 0.168 0.000 1.325 119 F HN 0.302 nan 8.300 nan 0.000 0.453 120 L N -0.703 120.732 121.223 0.355 0.000 2.362 120 L HA 0.257 4.596 4.340 -0.000 0.000 0.204 120 L C 0.694 177.486 176.870 -0.130 0.000 1.060 120 L CA 0.769 55.565 54.840 -0.074 0.000 0.827 120 L CB 0.232 42.129 42.059 -0.270 0.000 1.027 120 L HN 0.806 nan 8.230 nan 0.000 0.474 121 W N -2.298 119.291 121.300 0.481 0.000 4.409 121 W HA 0.199 4.860 4.660 0.001 0.000 0.188 121 W C 1.651 178.371 176.519 0.336 0.000 2.080 121 W CA 0.013 57.591 57.345 0.388 0.000 2.369 121 W CB 0.452 30.094 29.460 0.303 0.000 1.412 121 W HN -0.446 nan 8.180 nan 0.000 0.720 122 V N -0.704 119.468 119.914 0.430 0.000 3.165 122 V HA 0.145 4.265 4.120 -0.000 0.000 0.231 122 V C 0.360 176.393 176.094 -0.102 0.000 1.365 122 V CA -0.149 62.194 62.300 0.073 0.000 1.286 122 V CB 0.077 31.944 31.823 0.074 0.000 1.081 122 V HN -0.176 nan 8.190 nan 0.000 0.477 123 V N 3.510 123.406 119.914 -0.031 0.000 2.585 123 V HA 0.199 4.319 4.120 -0.000 0.000 0.296 123 V C 0.179 175.950 176.094 -0.539 0.000 1.035 123 V CA 0.089 62.198 62.300 -0.319 0.000 1.084 123 V CB 0.489 32.067 31.823 -0.409 0.000 0.953 123 V HN 0.316 nan 8.190 nan 0.000 0.483 124 K N 4.218 124.213 120.400 -0.676 0.000 2.118 124 K HA 0.673 4.993 4.320 -0.000 0.000 0.254 124 K C -0.957 175.104 176.600 -0.899 0.000 0.961 124 K CA -0.380 55.585 56.287 -0.536 0.000 0.876 124 K CB 1.620 33.956 32.500 -0.274 0.000 1.077 124 K HN 0.404 nan 8.250 nan 0.000 0.440 125 F N 0.277 120.284 119.950 0.095 0.000 2.577 125 F HA 0.325 4.852 4.527 -0.000 0.000 0.318 125 F C 1.333 177.228 175.800 0.157 0.000 1.065 125 F CA -0.907 57.149 58.000 0.094 0.000 0.929 125 F CB 1.261 40.325 39.000 0.107 0.000 1.237 125 F HN 0.349 nan 8.300 nan 0.000 0.468 126 N N 0.260 119.139 118.700 0.298 0.000 2.515 126 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 126 N C -0.347 175.354 175.510 0.318 0.000 1.109 126 N CA 0.469 53.653 53.050 0.224 0.000 0.903 126 N CB 0.163 38.734 38.487 0.140 0.000 0.969 126 N HN 0.607 nan 8.380 nan 0.000 0.450 127 S N -1.913 114.032 115.700 0.408 0.000 2.587 127 S HA 0.362 4.832 4.470 -0.000 0.000 0.269 127 S C 0.709 175.344 174.600 0.059 0.000 1.154 127 S CA -0.800 57.596 58.200 0.326 0.000 0.824 127 S CB 0.839 64.140 63.200 0.168 0.000 1.118 127 S HN -0.090 nan 8.310 nan 0.000 0.462 128 L N 1.325 122.357 121.223 -0.319 0.000 2.083 128 L HA -0.087 4.252 4.340 -0.000 0.000 0.209 128 L C 2.666 179.399 176.870 -0.229 0.000 1.083 128 L CA 1.787 56.354 54.840 -0.455 0.000 0.752 128 L CB -0.706 41.070 42.059 -0.472 0.000 0.899 128 L HN 0.893 nan 8.230 nan 0.000 0.433 129 N N -0.004 118.717 118.700 0.036 0.000 2.104 129 N HA -0.233 4.506 4.740 -0.000 0.000 0.190 129 N C 1.726 177.220 175.510 -0.027 0.000 1.024 129 N CA 1.337 54.484 53.050 0.162 0.000 0.853 129 N CB 0.137 38.765 38.487 0.236 0.000 1.008 129 N HN 0.382 nan 8.380 nan 0.000 0.424 130 E N 0.513 120.700 120.200 -0.021 0.000 2.107 130 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 130 E C 2.061 178.414 176.600 -0.412 0.000 0.982 130 E CA 0.432 56.806 56.400 -0.043 0.000 0.809 130 E CB -0.015 29.784 29.700 0.165 0.000 0.756 130 E HN 0.386 nan 8.360 nan 0.000 0.459 131 L N 0.608 121.448 121.223 -0.638 0.000 2.046 131 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 131 L C 2.226 178.742 176.870 -0.589 0.000 1.077 131 L CA 0.982 55.131 54.840 -1.151 0.000 0.747 131 L CB -0.051 41.669 42.059 -0.565 0.000 0.896 131 L HN 0.007 nan 8.230 nan 0.000 0.432 132 V N 0.202 119.802 119.914 -0.524 0.000 2.270 132 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 132 V C 2.181 178.054 176.094 -0.368 0.000 1.043 132 V CA 2.129 64.084 62.300 -0.576 0.000 1.014 132 V CB -0.640 30.592 31.823 -0.986 0.000 0.645 132 V HN 0.506 nan 8.190 nan 0.000 0.447 133 D N -1.117 119.137 120.400 -0.244 0.000 2.144 133 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 133 D C 1.898 178.136 176.300 -0.103 0.000 0.984 133 D CA 1.553 55.481 54.000 -0.120 0.000 0.834 133 D CB -0.355 40.427 40.800 -0.029 0.000 0.955 133 D HN 0.611 nan 8.370 nan 0.000 0.465 134 Y N 0.985 121.110 120.300 -0.292 0.000 2.165 134 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 134 Y C 1.765 177.471 175.900 -0.323 0.000 1.155 134 Y CA 1.788 59.721 58.100 -0.279 0.000 1.164 134 Y CB -0.400 37.852 38.460 -0.347 0.000 0.978 134 Y HN 0.111 nan 8.280 nan 0.000 0.513 135 H N -0.402 118.619 119.070 -0.081 0.000 2.553 135 H HA 0.149 4.704 4.556 -0.001 0.000 0.269 135 H C 1.652 176.885 175.328 -0.158 0.000 1.011 135 H CA 0.332 56.302 56.048 -0.130 0.000 1.150 135 H CB 0.035 29.695 29.762 -0.170 0.000 1.339 135 H HN 0.291 nan 8.280 nan 0.000 0.604 136 R N -0.296 120.132 120.500 -0.120 0.000 2.275 136 R HA 0.014 4.354 4.340 -0.000 0.000 0.199 136 R C 1.152 177.372 176.300 -0.133 0.000 0.989 136 R CA 1.173 57.217 56.100 -0.094 0.000 1.016 136 R CB 0.426 30.663 30.300 -0.106 0.000 0.918 136 R HN 0.281 nan 8.270 nan 0.000 0.473 137 S N -2.103 113.477 115.700 -0.200 0.000 2.787 137 S HA 0.150 4.620 4.470 -0.000 0.000 0.255 137 S C 0.205 174.670 174.600 -0.225 0.000 1.051 137 S CA -0.542 57.424 58.200 -0.390 0.000 1.124 137 S CB 1.033 64.018 63.200 -0.357 0.000 1.104 137 S HN -0.126 nan 8.310 nan 0.000 0.623 138 T N 2.171 116.675 114.554 -0.082 0.000 2.812 138 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 138 T C -0.464 174.381 174.700 0.240 0.000 0.990 138 T CA -0.300 61.785 62.100 -0.025 0.000 0.960 138 T CB 1.747 70.259 68.868 -0.593 0.000 0.948 138 T HN 0.265 nan 8.240 nan 0.000 0.438 139 S N 1.464 117.257 115.700 0.156 0.000 2.568 139 S HA 0.096 4.566 4.470 -0.000 0.000 0.282 139 S C 1.603 176.276 174.600 0.122 0.000 1.338 139 S CA -0.503 57.597 58.200 -0.167 0.000 1.045 139 S CB 0.282 63.253 63.200 -0.381 0.000 0.873 139 S HN 0.631 nan 8.310 nan 0.000 0.516 140 V N 2.311 122.247 119.914 0.038 0.000 3.623 140 V HA 0.288 4.407 4.120 -0.000 0.000 0.271 140 V C 0.809 177.205 176.094 0.503 0.000 1.248 140 V CA 0.428 62.841 62.300 0.188 0.000 1.156 140 V CB -0.535 31.093 31.823 -0.325 0.000 0.870 140 V HN 0.627 nan 8.190 nan 0.000 0.453 141 S N -0.058 115.771 115.700 0.214 0.000 2.549 141 S HA 0.522 4.992 4.470 -0.000 0.000 0.297 141 S C 0.813 175.422 174.600 0.015 0.000 1.115 141 S CA -0.667 57.678 58.200 0.243 0.000 1.059 141 S CB 1.908 65.123 63.200 0.026 0.000 1.046 141 S HN 0.437 nan 8.310 nan 0.000 0.506 142 R N 2.081 122.549 120.500 -0.053 0.000 2.161 142 R HA 0.204 4.544 4.340 -0.000 0.000 0.213 142 R C 1.097 177.343 176.300 -0.091 0.000 1.055 142 R CA 0.674 56.670 56.100 -0.173 0.000 0.996 142 R CB -0.001 30.131 30.300 -0.281 0.000 0.901 142 R HN 0.576 nan 8.270 nan 0.000 0.456 143 N N 0.032 118.708 118.700 -0.039 0.000 2.322 143 N HA 0.036 4.776 4.740 -0.000 0.000 0.181 143 N C -0.136 175.343 175.510 -0.052 0.000 1.088 143 N CA 0.503 53.533 53.050 -0.032 0.000 0.885 143 N CB 0.755 39.244 38.487 0.003 0.000 1.013 143 N HN 0.252 nan 8.380 nan 0.000 0.472 144 Q N -0.125 119.621 119.800 -0.090 0.000 2.484 144 Q HA 0.363 4.703 4.340 -0.000 0.000 0.285 144 Q C -0.938 174.912 176.000 -0.250 0.000 1.097 144 Q CA -0.771 54.942 55.803 -0.151 0.000 0.802 144 Q CB 1.744 30.366 28.738 -0.193 0.000 1.444 144 Q HN -0.129 nan 8.270 nan 0.000 0.429 145 Q N 1.694 121.313 119.800 -0.302 0.000 2.421 145 Q HA 0.395 4.735 4.340 -0.000 0.000 0.242 145 Q C -0.886 174.668 176.000 -0.742 0.000 1.024 145 Q CA 0.033 55.514 55.803 -0.538 0.000 0.891 145 Q CB 0.703 29.262 28.738 -0.299 0.000 1.222 145 Q HN 0.443 nan 8.270 nan 0.000 0.483 146 I N 4.090 124.135 120.570 -0.874 0.000 2.439 146 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 146 I C -0.586 175.091 176.117 -0.734 0.000 1.023 146 I CA -0.727 60.141 61.300 -0.720 0.000 1.100 146 I CB 0.593 38.158 38.000 -0.725 0.000 1.238 146 I HN 0.284 nan 8.210 nan 0.000 0.445 147 F N 5.189 125.057 119.950 -0.135 0.000 2.421 147 F HA 0.457 4.983 4.527 -0.001 0.000 0.337 147 F C 0.663 176.371 175.800 -0.154 0.000 1.105 147 F CA -0.906 57.014 58.000 -0.135 0.000 1.049 147 F CB 1.050 39.979 39.000 -0.118 0.000 1.139 147 F HN 0.138 nan 8.300 nan 0.000 0.479 148 L N 4.629 125.798 121.223 -0.090 0.000 2.559 148 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 148 L C 0.008 176.854 176.870 -0.041 0.000 1.205 148 L CA 0.376 55.012 54.840 -0.341 0.000 0.907 148 L CB 0.070 41.569 42.059 -0.933 0.000 1.153 148 L HN 0.650 nan 8.230 nan 0.000 0.490 149 R N 1.999 122.639 120.500 0.232 0.000 2.628 149 R HA 0.349 4.689 4.340 -0.000 0.000 0.288 149 R C -1.273 175.324 176.300 0.495 0.000 0.980 149 R CA -1.153 55.131 56.100 0.307 0.000 0.891 149 R CB 1.918 32.343 30.300 0.209 0.000 1.188 149 R HN 0.440 nan 8.270 nan 0.000 0.450 150 D N 2.800 123.434 120.400 0.390 0.000 2.399 150 D HA 0.107 4.747 4.640 -0.000 0.000 0.241 150 D C 0.817 177.203 176.300 0.142 0.000 1.133 150 D CA 0.010 54.157 54.000 0.245 0.000 0.890 150 D CB 0.709 41.647 40.800 0.231 0.000 1.201 150 D HN 0.377 nan 8.370 nan 0.000 0.432 151 I N 0.000 120.602 120.570 0.053 0.000 2.984 151 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 151 I CA 0.000 61.341 61.300 0.068 0.000 1.566 151 I CB 0.000 38.002 38.000 0.004 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494