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 1n99_1_B DATA FIRST_RESID 111 DATA SEQUENCE DPREVILCKD QDGKIGLRLK SIDNGIFVQL VQANSPASLV GLRFGDQVLQ DATA SEQUENCE INGENCAGWS SDKAHKVLKQ AFGEKITXTI RDRPFERTIT XHKDSTGHVG DATA SEQUENCE FIFKNGKITS IVKDSSAARN GLLTEHNICE INGQNVIGLK DSQIADILST DATA SEQUENCE SGTVVTITIX PA 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 111 D HA 0.000 nan 4.640 nan 0.000 0.175 111 D C 0.000 176.270 176.300 -0.051 0.000 2.045 111 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 111 D CB 0.000 40.778 40.800 -0.036 0.000 0.688 112 P HA 0.413 nan 4.420 nan 0.000 0.272 112 P C -0.564 176.707 177.300 -0.048 0.000 1.230 112 P CA -0.420 62.644 63.100 -0.060 0.000 0.788 112 P CB 0.628 32.286 31.700 -0.069 0.000 0.949 113 R N -0.481 119.991 120.500 -0.048 0.000 2.803 113 R HA 0.573 4.915 4.340 0.003 0.000 0.276 113 R C -0.566 175.712 176.300 -0.037 0.000 0.978 113 R CA -0.916 55.162 56.100 -0.037 0.000 0.939 113 R CB 1.707 31.988 30.300 -0.032 0.000 1.179 113 R HN 0.379 nan 8.270 nan 0.000 0.472 114 E N 1.887 122.070 120.200 -0.029 0.000 2.174 114 E HA 0.289 4.641 4.350 0.003 0.000 0.282 114 E C -0.694 175.894 176.600 -0.020 0.000 0.992 114 E CA -0.870 55.515 56.400 -0.025 0.000 0.803 114 E CB 1.847 31.536 29.700 -0.019 0.000 1.090 114 E HN 0.484 nan 8.360 nan 0.000 0.396 115 V N 1.790 121.693 119.914 -0.019 0.000 2.864 115 V HA 0.637 4.759 4.120 0.003 0.000 0.314 115 V C -0.368 175.719 176.094 -0.010 0.000 1.073 115 V CA -0.858 61.433 62.300 -0.015 0.000 0.956 115 V CB 1.683 33.496 31.823 -0.016 0.000 1.023 115 V HN 0.532 nan 8.190 nan 0.000 0.435 116 I N 4.036 124.600 120.570 -0.009 0.000 2.410 116 I HA 0.522 4.694 4.170 0.003 0.000 0.286 116 I C -0.943 175.165 176.117 -0.014 0.000 1.009 116 I CA -0.401 60.895 61.300 -0.007 0.000 1.111 116 I CB 1.622 39.620 38.000 -0.003 0.000 1.262 116 I HN 0.491 nan 8.210 nan 0.000 0.443 117 L N 5.846 127.057 121.223 -0.020 0.000 2.332 117 L HA 0.649 4.991 4.340 0.003 0.000 0.269 117 L C -0.682 176.157 176.870 -0.052 0.000 1.016 117 L CA -0.381 54.441 54.840 -0.029 0.000 0.809 117 L CB 1.693 43.737 42.059 -0.025 0.000 1.280 117 L HN 0.538 nan 8.230 nan 0.000 0.447 118 C N 0.357 119.621 119.300 -0.059 0.000 2.446 118 C HA 0.386 4.848 4.460 0.003 0.000 0.329 118 C C -0.006 174.935 174.990 -0.080 0.000 1.166 118 C CA -1.496 57.468 59.018 -0.090 0.000 1.341 118 C CB 1.040 28.734 27.740 -0.076 0.000 1.970 118 C HN 0.674 nan 8.230 nan 0.000 0.452 119 K N 2.259 122.597 120.400 -0.104 0.000 2.485 119 K HA 0.156 4.478 4.320 0.003 0.000 0.277 119 K C 0.464 177.025 176.600 -0.065 0.000 0.990 119 K CA 0.516 56.755 56.287 -0.080 0.000 0.994 119 K CB 0.557 33.000 32.500 -0.096 0.000 0.906 119 K HN 0.837 nan 8.250 nan 0.000 0.488 120 D N 1.460 121.834 120.400 -0.042 0.000 2.447 120 D HA 0.004 4.646 4.640 0.003 0.000 0.265 120 D C 1.261 177.543 176.300 -0.029 0.000 1.250 120 D CA 0.055 54.037 54.000 -0.031 0.000 1.046 120 D CB 0.093 40.882 40.800 -0.019 0.000 1.095 120 D HN 0.470 nan 8.370 nan 0.000 0.555 121 Q N -0.285 119.502 119.800 -0.021 0.000 2.248 121 Q HA -0.144 4.198 4.340 0.003 0.000 0.208 121 Q C 1.167 177.159 176.000 -0.013 0.000 0.984 121 Q CA 2.133 57.926 55.803 -0.016 0.000 0.875 121 Q CB -0.961 nan 28.738 nan 0.000 0.910 121 Q HN 0.641 nan 8.270 nan 0.000 0.433 122 D N -1.294 119.099 120.400 -0.011 0.000 2.325 122 D HA 0.305 4.947 4.640 0.003 0.000 0.225 122 D C 0.994 177.288 176.300 -0.010 0.000 1.096 122 D CA 0.687 54.683 54.000 -0.007 0.000 0.844 122 D CB 0.233 41.032 40.800 -0.001 0.000 0.925 122 D HN 0.682 nan 8.370 nan 0.000 0.513 123 G N 0.458 109.245 108.800 -0.020 0.000 2.153 123 G HA2 -0.247 3.715 3.960 0.003 0.000 0.252 123 G HA3 -0.247 3.715 3.960 0.003 0.000 0.252 123 G C 0.469 175.352 174.900 -0.028 0.000 0.994 123 G CA 0.734 45.817 45.100 -0.028 0.000 0.698 123 G HN 0.718 nan 8.290 nan 0.000 0.521 124 K N -0.361 120.026 120.400 -0.022 0.000 2.281 124 K HA 0.916 5.238 4.320 0.003 0.000 0.242 124 K C 0.951 177.541 176.600 -0.016 0.000 0.971 124 K CA -0.281 55.998 56.287 -0.013 0.000 0.834 124 K CB 1.183 33.684 32.500 0.002 0.000 1.181 124 K HN 1.064 nan 8.250 nan 0.000 0.435 125 I N -2.634 117.931 120.570 -0.009 0.000 4.227 125 I HA 0.453 4.625 4.170 0.003 0.000 0.334 125 I C 1.119 177.241 176.117 0.009 0.000 1.341 125 I CA 0.392 61.688 61.300 -0.006 0.000 1.123 125 I CB 0.967 38.960 38.000 -0.010 0.000 1.097 125 I HN 0.969 nan 8.210 nan 0.000 0.399 126 G N 2.424 111.235 108.800 0.019 0.000 2.171 126 G HA2 -0.215 3.747 3.960 0.003 0.000 0.238 126 G HA3 -0.215 3.747 3.960 0.003 0.000 0.238 126 G C -0.649 174.276 174.900 0.042 0.000 1.039 126 G CA 0.302 45.420 45.100 0.030 0.000 0.759 126 G HN 0.380 nan 8.290 nan 0.000 0.501 127 L N -0.202 121.049 121.223 0.048 0.000 2.410 127 L HA 0.848 5.190 4.340 0.003 0.000 0.270 127 L C -0.069 176.850 176.870 0.082 0.000 0.983 127 L CA -1.225 53.651 54.840 0.060 0.000 0.822 127 L CB 1.745 43.831 42.059 0.046 0.000 1.285 127 L HN 0.272 nan 8.230 nan 0.000 0.409 128 R N 5.124 125.682 120.500 0.096 0.000 2.494 128 R HA 0.744 5.086 4.340 0.003 0.000 0.305 128 R C -1.758 174.610 176.300 0.113 0.000 0.959 128 R CA -0.631 55.538 56.100 0.114 0.000 0.864 128 R CB 1.138 31.504 30.300 0.110 0.000 1.159 128 R HN 0.742 nan 8.270 nan 0.000 0.446 129 L N 3.237 124.533 121.223 0.122 0.000 2.330 129 L HA 0.600 4.942 4.340 0.003 0.000 0.271 129 L C -0.347 176.603 176.870 0.132 0.000 1.013 129 L CA -0.868 54.044 54.840 0.119 0.000 0.816 129 L CB 1.965 44.098 42.059 0.123 0.000 1.287 129 L HN 0.556 nan 8.230 nan 0.000 0.435 130 K N 0.741 121.225 120.400 0.141 0.000 2.464 130 K HA 0.389 4.711 4.320 0.003 0.000 0.253 130 K C -1.134 175.574 176.600 0.180 0.000 0.933 130 K CA -0.473 55.900 56.287 0.143 0.000 0.801 130 K CB 2.319 34.892 32.500 0.122 0.000 1.271 130 K HN 0.506 nan 8.250 nan 0.000 0.430 131 S N 3.982 119.776 115.700 0.158 0.000 2.474 131 S HA 0.441 4.913 4.470 0.003 0.000 0.276 131 S C -0.468 174.224 174.600 0.153 0.000 1.227 131 S CA -0.422 57.879 58.200 0.167 0.000 1.050 131 S CB -0.151 63.130 63.200 0.135 0.000 0.939 131 S HN 0.427 nan 8.310 nan 0.000 0.490 132 I N 3.671 124.370 120.570 0.214 0.000 2.534 132 I HA 0.294 4.466 4.170 0.003 0.000 0.288 132 I C -0.609 175.594 176.117 0.144 0.000 1.077 132 I CA -0.715 60.649 61.300 0.107 0.000 1.051 132 I CB 2.035 39.985 38.000 -0.083 0.000 1.234 132 I HN 0.481 nan 8.210 nan 0.000 0.425 133 D N 4.612 125.052 120.400 0.067 0.000 2.751 133 D HA -0.229 4.413 4.640 0.003 0.000 0.233 133 D C 0.338 176.695 176.300 0.094 0.000 1.149 133 D CA 1.066 55.105 54.000 0.064 0.000 0.682 133 D CB -0.898 39.933 40.800 0.052 0.000 1.068 133 D HN 0.839 nan 8.370 nan 0.000 0.429 134 N N -2.610 116.145 118.700 0.092 0.000 2.850 134 N HA -0.162 4.580 4.740 0.003 0.000 0.249 134 N C 0.651 176.192 175.510 0.052 0.000 1.060 134 N CA 1.495 54.587 53.050 0.070 0.000 0.825 134 N CB -1.139 37.377 38.487 0.047 0.000 1.132 134 N HN 0.564 nan 8.380 nan 0.000 0.564 135 G N -0.376 108.491 108.800 0.112 0.000 2.735 135 G HA2 0.765 4.727 3.960 0.003 0.000 0.301 135 G HA3 0.765 4.727 3.960 0.003 0.000 0.301 135 G C -0.470 174.446 174.900 0.026 0.000 1.279 135 G CA -0.423 44.687 45.100 0.017 0.000 1.019 135 G HN 0.079 nan 8.290 nan 0.000 0.497 136 I N 0.179 120.611 120.570 -0.230 0.000 2.436 136 I HA 0.495 4.667 4.170 0.003 0.000 0.289 136 I C -1.283 174.530 176.117 -0.507 0.000 1.010 136 I CA -0.521 60.681 61.300 -0.164 0.000 1.098 136 I CB 1.506 39.427 38.000 -0.132 0.000 1.266 136 I HN 0.232 nan 8.210 nan 0.000 0.434 137 F N 4.333 124.255 119.950 -0.047 0.000 2.563 137 F HA 0.441 4.969 4.527 0.002 0.000 0.316 137 F C 0.288 176.038 175.800 -0.083 0.000 1.076 137 F CA -0.976 56.968 58.000 -0.093 0.000 0.921 137 F CB 1.852 40.769 39.000 -0.138 0.000 1.209 137 F HN -0.022 nan 8.300 nan 0.000 0.462 138 V N 2.566 122.505 119.914 0.041 0.000 2.485 138 V HA -0.015 4.107 4.120 0.003 0.000 0.287 138 V C 0.514 176.610 176.094 0.004 0.000 1.022 138 V CA 0.426 62.742 62.300 0.026 0.000 1.067 138 V CB 1.086 32.918 31.823 0.015 0.000 0.967 138 V HN 0.885 nan 8.190 nan 0.000 0.479 139 Q N 4.580 124.446 119.800 0.110 0.000 2.353 139 Q HA 0.352 4.694 4.340 0.003 0.000 0.240 139 Q C -0.369 175.823 176.000 0.320 0.000 0.868 139 Q CA 0.397 56.331 55.803 0.218 0.000 0.944 139 Q CB 0.654 29.496 28.738 0.174 0.000 1.104 139 Q HN 0.599 nan 8.270 nan 0.000 0.531 140 L N 0.185 121.535 121.223 0.211 0.000 2.641 140 L HA 0.495 4.837 4.340 0.003 0.000 0.261 140 L C -1.928 175.015 176.870 0.123 0.000 0.926 140 L CA -0.609 54.333 54.840 0.171 0.000 0.917 140 L CB 2.270 44.402 42.059 0.123 0.000 1.361 140 L HN -0.145 nan 8.230 nan 0.000 0.417 141 V N 4.626 124.606 119.914 0.110 0.000 2.384 141 V HA 0.518 4.640 4.120 0.003 0.000 0.287 141 V C -0.236 175.893 176.094 0.058 0.000 1.020 141 V CA -0.752 61.594 62.300 0.077 0.000 0.850 141 V CB 1.528 33.397 31.823 0.076 0.000 0.987 141 V HN 0.671 nan 8.190 nan 0.000 0.436 142 Q N 2.780 122.608 119.800 0.046 0.000 2.314 142 Q HA 0.471 4.813 4.340 0.003 0.000 0.258 142 Q C 0.430 176.447 176.000 0.028 0.000 0.954 142 Q CA -0.111 55.713 55.803 0.035 0.000 0.890 142 Q CB 1.474 30.230 28.738 0.030 0.000 1.210 142 Q HN 0.889 nan 8.270 nan 0.000 0.410 143 A N 3.389 126.223 122.820 0.023 0.000 2.520 143 A HA 0.024 4.346 4.320 0.003 0.000 0.235 143 A C 0.517 178.109 177.584 0.014 0.000 1.065 143 A CA -0.177 51.871 52.037 0.018 0.000 0.764 143 A CB -0.018 18.991 19.000 0.014 0.000 1.002 143 A HN 0.887 nan 8.150 nan 0.000 0.502 144 N N -0.441 118.266 118.700 0.012 0.000 2.716 144 N HA -0.171 4.571 4.740 0.003 0.000 0.250 144 N C 0.064 175.579 175.510 0.007 0.000 1.033 144 N CA 1.329 54.384 53.050 0.008 0.000 0.727 144 N CB -1.712 36.779 38.487 0.007 0.000 0.950 144 N HN 1.084 nan 8.380 nan 0.000 0.541 145 S N -2.064 113.642 115.700 0.009 0.000 2.704 145 S HA 0.687 5.159 4.470 0.003 0.000 0.305 145 S C -1.722 172.881 174.600 0.004 0.000 1.107 145 S CA -1.400 56.804 58.200 0.008 0.000 0.993 145 S CB 2.942 66.150 63.200 0.014 0.000 1.110 145 S HN -0.250 nan 8.310 nan 0.000 0.534 146 P HA -0.070 nan 4.420 nan 0.000 0.216 146 P C 1.447 178.746 177.300 -0.002 0.000 1.150 146 P CA 1.997 65.093 63.100 -0.007 0.000 0.843 146 P CB -0.198 31.492 31.700 -0.016 0.000 0.787 147 A N -0.034 122.789 122.820 0.005 0.000 1.897 147 A HA -0.159 4.163 4.320 0.003 0.000 0.215 147 A C 2.404 179.996 177.584 0.014 0.000 1.181 147 A CA 2.153 54.197 52.037 0.011 0.000 0.620 147 A CB -1.585 17.427 19.000 0.020 0.000 0.821 147 A HN 0.330 nan 8.150 nan 0.000 0.443 148 S N 0.221 115.931 115.700 0.017 0.000 2.382 148 S HA -0.078 4.394 4.470 0.003 0.000 0.228 148 S C 1.655 176.262 174.600 0.012 0.000 1.027 148 S CA 1.472 59.683 58.200 0.018 0.000 0.991 148 S CB -0.718 62.494 63.200 0.020 0.000 0.823 148 S HN 0.413 nan 8.310 nan 0.000 0.469 149 L N 1.836 123.063 121.223 0.007 0.000 2.610 149 L HA 0.143 4.485 4.340 0.003 0.000 0.232 149 L C 1.658 178.528 176.870 0.001 0.000 1.149 149 L CA 0.326 55.168 54.840 0.003 0.000 0.872 149 L CB -0.223 41.836 42.059 -0.000 0.000 0.992 149 L HN 0.451 nan 8.230 nan 0.000 0.447 150 V N -4.151 115.763 119.914 0.001 0.000 3.271 150 V HA 0.539 4.661 4.120 0.003 0.000 0.327 150 V C 1.203 177.297 176.094 0.000 0.000 1.389 150 V CA 0.178 62.477 62.300 -0.002 0.000 1.156 150 V CB -0.247 31.573 31.823 -0.005 0.000 1.103 150 V HN 0.366 nan 8.190 nan 0.000 0.453 151 G N 0.875 109.678 108.800 0.005 0.000 2.143 151 G HA2 -0.244 3.718 3.960 0.003 0.000 0.248 151 G HA3 -0.244 3.718 3.960 0.003 0.000 0.248 151 G C -0.049 174.859 174.900 0.013 0.000 0.991 151 G CA 0.445 45.550 45.100 0.008 0.000 0.689 151 G HN 0.602 nan 8.290 nan 0.000 0.522 152 L N -0.067 121.165 121.223 0.015 0.000 2.426 152 L HA 0.574 4.916 4.340 0.003 0.000 0.271 152 L C 1.171 178.067 176.870 0.042 0.000 1.169 152 L CA -0.119 54.733 54.840 0.021 0.000 0.836 152 L CB 0.552 42.622 42.059 0.018 0.000 1.112 152 L HN 0.268 nan 8.230 nan 0.000 0.465 153 R N 1.933 122.465 120.500 0.054 0.000 2.808 153 R HA 0.336 4.678 4.340 0.003 0.000 0.272 153 R C -0.977 175.403 176.300 0.134 0.000 0.995 153 R CA -1.056 55.104 56.100 0.100 0.000 0.917 153 R CB 1.630 31.988 30.300 0.098 0.000 1.217 153 R HN 0.295 nan 8.270 nan 0.000 0.471 154 F N 1.512 121.488 119.950 0.043 0.000 2.604 154 F HA 0.066 4.595 4.527 0.004 0.000 0.393 154 F C 1.254 177.099 175.800 0.075 0.000 1.043 154 F CA 2.324 60.358 58.000 0.057 0.000 1.227 154 F CB 0.261 39.285 39.000 0.040 0.000 1.016 154 F HN 0.887 nan 8.300 nan 0.000 0.556 155 G N 3.259 111.657 108.800 -0.670 0.000 2.195 155 G HA2 -0.269 3.693 3.960 0.003 0.000 0.246 155 G HA3 -0.269 3.693 3.960 0.003 0.000 0.246 155 G C -0.054 174.848 174.900 0.003 0.000 0.984 155 G CA -0.013 44.821 45.100 -0.442 0.000 0.633 155 G HN 0.706 nan 8.290 nan 0.000 0.525 156 D N 0.766 121.161 120.400 -0.007 0.000 2.423 156 D HA 0.368 5.010 4.640 0.003 0.000 0.238 156 D C 0.610 176.877 176.300 -0.055 0.000 1.142 156 D CA 0.451 54.448 54.000 -0.005 0.000 0.884 156 D CB 0.772 41.556 40.800 -0.027 0.000 1.199 156 D HN 0.521 nan 8.370 nan 0.000 0.438 157 Q N 0.963 120.654 119.800 -0.182 0.000 2.271 157 Q HA 0.422 4.764 4.340 0.003 0.000 0.258 157 Q C -1.403 174.375 176.000 -0.371 0.000 0.936 157 Q CA -0.799 54.682 55.803 -0.537 0.000 0.909 157 Q CB 1.227 29.606 28.738 -0.598 0.000 1.253 157 Q HN 0.172 nan 8.270 nan 0.000 0.440 158 V N 6.754 126.422 119.914 -0.410 0.000 2.333 158 V HA 0.137 4.259 4.120 0.003 0.000 0.274 158 V C 0.902 176.807 176.094 -0.315 0.000 1.028 158 V CA -0.192 61.944 62.300 -0.274 0.000 0.851 158 V CB 0.918 32.622 31.823 -0.199 0.000 1.000 158 V HN 0.902 nan 8.190 nan 0.000 0.456 159 L N 2.628 123.697 121.223 -0.256 0.000 2.202 159 L HA 0.201 4.543 4.340 0.003 0.000 0.205 159 L C 0.570 177.278 176.870 -0.269 0.000 1.083 159 L CA 0.804 55.491 54.840 -0.255 0.000 0.790 159 L CB 0.060 42.007 42.059 -0.186 0.000 0.942 159 L HN 0.585 nan 8.230 nan 0.000 0.452 160 Q N -0.481 119.191 119.800 -0.213 0.000 2.345 160 Q HA 0.592 4.934 4.340 0.003 0.000 0.275 160 Q C -1.233 174.695 176.000 -0.119 0.000 1.063 160 Q CA -0.056 55.636 55.803 -0.185 0.000 0.819 160 Q CB 3.230 31.901 28.738 -0.111 0.000 1.356 160 Q HN 0.030 nan 8.270 nan 0.000 0.418 161 I N 2.273 122.806 120.570 -0.061 0.000 2.406 161 I HA 0.353 4.525 4.170 0.003 0.000 0.290 161 I C -0.335 175.834 176.117 0.088 0.000 0.999 161 I CA -0.787 60.543 61.300 0.050 0.000 1.124 161 I CB 1.541 39.636 38.000 0.158 0.000 1.289 161 I HN 0.615 nan 8.210 nan 0.000 0.441 162 N N 4.997 123.734 118.700 0.062 0.000 2.716 162 N HA -0.214 4.528 4.740 0.003 0.000 0.250 162 N C 0.945 176.489 175.510 0.057 0.000 1.033 162 N CA 1.363 54.453 53.050 0.066 0.000 0.727 162 N CB -0.867 37.673 38.487 0.089 0.000 0.950 162 N HN 1.186 nan 8.380 nan 0.000 0.541 163 G N -1.541 107.277 108.800 0.030 0.000 2.179 163 G HA2 -0.315 3.647 3.960 0.003 0.000 0.260 163 G HA3 -0.315 3.647 3.960 0.003 0.000 0.260 163 G C -0.257 174.655 174.900 0.020 0.000 0.977 163 G CA 0.587 45.696 45.100 0.016 0.000 0.641 163 G HN 0.460 nan 8.290 nan 0.000 0.533 164 E N 1.115 121.345 120.200 0.050 0.000 2.191 164 E HA 0.316 4.668 4.350 0.003 0.000 0.278 164 E C -0.026 176.540 176.600 -0.057 0.000 0.972 164 E CA -0.895 55.551 56.400 0.076 0.000 0.804 164 E CB 0.750 30.591 29.700 0.235 0.000 1.110 164 E HN 0.277 nan 8.360 nan 0.000 0.394 165 N N 1.132 119.768 118.700 -0.107 0.000 2.458 165 N HA -0.037 4.705 4.740 0.003 0.000 0.258 165 N C 0.467 175.547 175.510 -0.718 0.000 1.219 165 N CA 0.076 52.954 53.050 -0.287 0.000 0.902 165 N CB 0.582 38.961 38.487 -0.180 0.000 1.076 165 N HN 0.467 nan 8.380 nan 0.000 0.455 166 C N 0.719 119.451 119.300 -0.947 0.000 2.594 166 C HA 0.215 4.677 4.460 0.003 0.000 0.265 166 C C 1.346 175.741 174.990 -0.992 0.000 1.351 166 C CA -0.543 57.522 59.018 -1.588 0.000 1.744 166 C CB -1.217 25.959 27.740 -0.940 0.000 1.890 166 C HN 0.760 nan 8.230 nan 0.000 0.551 167 A N 0.556 123.060 122.820 -0.527 0.000 2.566 167 A HA 0.397 4.719 4.320 0.003 0.000 0.245 167 A C 1.486 178.996 177.584 -0.123 0.000 1.056 167 A CA 1.214 53.103 52.037 -0.245 0.000 0.757 167 A CB -0.598 18.316 19.000 -0.143 0.000 0.979 167 A HN 1.475 nan 8.150 nan 0.000 0.508 168 G N 1.350 110.143 108.800 -0.011 0.000 2.234 168 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 168 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 168 G C 0.065 175.110 174.900 0.241 0.000 0.987 168 G CA 0.257 45.419 45.100 0.103 0.000 0.625 168 G HN 0.808 nan 8.290 nan 0.000 0.532 169 W N 2.793 124.102 121.300 0.014 0.000 2.223 169 W HA 0.528 5.190 4.660 0.003 0.000 0.334 169 W C 1.369 177.904 176.519 0.028 0.000 1.334 169 W CA -0.406 56.949 57.345 0.017 0.000 1.246 169 W CB 0.157 29.623 29.460 0.011 0.000 1.184 169 W HN 0.589 nan 8.180 nan 0.000 0.563 170 S N 1.022 116.859 115.700 0.228 0.000 2.608 170 S HA 0.135 4.607 4.470 0.003 0.000 0.261 170 S C 1.143 175.838 174.600 0.157 0.000 1.314 170 S CA -0.096 58.192 58.200 0.147 0.000 0.992 170 S CB 1.056 64.305 63.200 0.081 0.000 0.935 170 S HN 0.363 nan 8.310 nan 0.000 0.564 171 S N 0.968 116.742 115.700 0.122 0.000 2.368 171 S HA -0.113 4.359 4.470 0.003 0.000 0.225 171 S C 1.284 175.951 174.600 0.111 0.000 1.030 171 S CA 1.508 59.781 58.200 0.120 0.000 0.999 171 S CB -0.685 62.569 63.200 0.090 0.000 0.844 171 S HN 0.786 nan 8.310 nan 0.000 0.459 172 D N 1.060 121.503 120.400 0.072 0.000 2.117 172 D HA -0.054 4.588 4.640 0.003 0.000 0.198 172 D C 1.882 178.219 176.300 0.061 0.000 0.982 172 D CA 0.942 54.980 54.000 0.062 0.000 0.828 172 D CB -0.241 40.573 40.800 0.024 0.000 0.967 172 D HN 0.371 nan 8.370 nan 0.000 0.464 173 K N 0.693 121.094 120.400 0.002 0.000 2.057 173 K HA -0.111 4.211 4.320 0.003 0.000 0.207 173 K C 1.986 178.496 176.600 -0.151 0.000 1.049 173 K CA 1.374 57.579 56.287 -0.136 0.000 0.931 173 K CB -0.071 32.276 32.500 -0.255 0.000 0.714 173 K HN 0.030 nan 8.250 nan 0.000 0.440 174 A N 1.196 124.041 122.820 0.042 0.000 1.933 174 A HA -0.237 4.085 4.320 0.003 0.000 0.218 174 A C 2.173 179.820 177.584 0.105 0.000 1.175 174 A CA 1.727 53.865 52.037 0.167 0.000 0.628 174 A CB -1.037 18.155 19.000 0.321 0.000 0.814 174 A HN 0.608 nan 8.150 nan 0.000 0.444 175 H N 0.105 119.192 119.070 0.028 0.000 2.319 175 H HA -0.181 4.377 4.556 0.003 0.000 0.299 175 H C 2.133 177.451 175.328 -0.017 0.000 1.092 175 H CA 2.222 58.279 56.048 0.015 0.000 1.302 175 H CB -0.111 29.660 29.762 0.014 0.000 1.373 175 H HN 0.525 nan 8.280 nan 0.000 0.497 176 K N 0.272 120.637 120.400 -0.059 0.000 2.057 176 K HA -0.085 4.237 4.320 0.003 0.000 0.207 176 K C 2.330 178.829 176.600 -0.169 0.000 1.049 176 K CA 1.391 57.603 56.287 -0.126 0.000 0.931 176 K CB -0.083 32.373 32.500 -0.073 0.000 0.714 176 K HN 0.096 nan 8.250 nan 0.000 0.440 177 V N 1.508 121.312 119.914 -0.185 0.000 2.295 177 V HA -0.260 3.862 4.120 0.003 0.000 0.246 177 V C 2.289 178.336 176.094 -0.080 0.000 1.049 177 V CA 1.728 63.928 62.300 -0.165 0.000 1.024 177 V CB -0.386 31.287 31.823 -0.250 0.000 0.648 177 V HN 0.341 nan 8.190 nan 0.000 0.447 178 L N -0.314 120.865 121.223 -0.074 0.000 2.017 178 L HA -0.213 4.129 4.340 0.003 0.000 0.208 178 L C 2.588 179.388 176.870 -0.116 0.000 1.073 178 L CA 2.013 56.814 54.840 -0.066 0.000 0.745 178 L CB -0.676 41.348 42.059 -0.059 0.000 0.894 178 L HN 0.324 nan 8.230 nan 0.000 0.432 179 K N 0.287 120.558 120.400 -0.214 0.000 2.044 179 K HA -0.246 4.076 4.320 0.003 0.000 0.210 179 K C 2.083 178.625 176.600 -0.097 0.000 1.049 179 K CA 1.710 57.882 56.287 -0.193 0.000 0.927 179 K CB -0.034 32.297 32.500 -0.281 0.000 0.713 179 K HN 0.339 nan 8.250 nan 0.000 0.443 180 Q N -0.144 119.607 119.800 -0.082 0.000 2.369 180 Q HA 0.058 4.400 4.340 0.003 0.000 0.206 180 Q C 0.144 176.145 176.000 0.003 0.000 0.963 180 Q CA 0.283 56.064 55.803 -0.037 0.000 0.894 180 Q CB 0.166 28.877 28.738 -0.045 0.000 0.965 180 Q HN 0.314 nan 8.270 nan 0.000 0.475 181 A N 1.193 124.014 122.820 0.003 0.000 2.488 181 A HA 0.061 4.383 4.320 0.003 0.000 0.249 181 A C -0.265 177.370 177.584 0.085 0.000 1.083 181 A CA -0.390 51.678 52.037 0.052 0.000 0.768 181 A CB -0.207 18.813 19.000 0.033 0.000 1.017 181 A HN 0.308 nan 8.150 nan 0.000 0.496 182 F N 3.311 123.254 119.950 -0.012 0.000 2.580 182 F HA 0.219 4.747 4.527 0.003 0.000 0.398 182 F C 1.268 177.064 175.800 -0.007 0.000 1.023 182 F CA 0.631 58.626 58.000 -0.009 0.000 1.188 182 F CB 0.322 39.319 39.000 -0.005 0.000 1.005 182 F HN 0.544 nan 8.300 nan 0.000 0.546 183 G N 4.678 113.127 108.800 -0.586 0.000 2.464 183 G HA2 -0.137 3.825 3.960 0.003 0.000 0.217 183 G HA3 -0.137 3.825 3.960 0.003 0.000 0.217 183 G C 1.214 175.758 174.900 -0.593 0.000 1.138 183 G CA 0.187 45.011 45.100 -0.459 0.000 0.793 183 G HN 0.638 nan 8.290 nan 0.000 0.539 184 E N -0.168 119.379 120.200 -1.089 0.000 2.347 184 E HA 0.002 4.354 4.350 0.003 0.000 0.196 184 E C 0.737 177.135 176.600 -0.336 0.000 1.008 184 E CA 0.630 56.666 56.400 -0.607 0.000 0.852 184 E CB 0.228 29.648 29.700 -0.468 0.000 0.783 184 E HN 0.448 nan 8.360 nan 0.000 0.505 185 K N 0.630 120.833 120.400 -0.328 0.000 2.690 185 K HA 0.270 4.592 4.320 0.003 0.000 0.264 185 K C -1.586 175.014 176.600 0.000 0.000 1.040 185 K CA -0.165 56.090 56.287 -0.054 0.000 0.946 185 K CB 0.518 33.074 32.500 0.094 0.000 1.268 185 K HN -0.141 nan 8.250 nan 0.000 0.473 186 I N 3.770 124.329 120.570 -0.020 0.000 2.382 186 I HA 0.215 4.387 4.170 0.003 0.000 0.285 186 I C 0.245 176.370 176.117 0.013 0.000 1.007 186 I CA -0.665 60.641 61.300 0.009 0.000 1.142 186 I CB 1.982 39.976 38.000 -0.011 0.000 1.289 186 I HN 0.475 nan 8.210 nan 0.000 0.453 190 I N 2.591 123.109 120.570 -0.086 0.000 2.466 190 I HA 0.497 4.668 4.170 0.003 0.000 0.289 190 I C 0.211 176.271 176.117 -0.094 0.000 1.026 190 I CA -0.804 60.438 61.300 -0.097 0.000 1.078 190 I CB 2.071 40.029 38.000 -0.069 0.000 1.249 190 I HN 0.593 nan 8.210 nan 0.000 0.429 191 R N 4.757 125.187 120.500 -0.117 0.000 2.229 191 R HA 0.271 4.613 4.340 0.003 0.000 0.328 191 R C -0.804 175.445 176.300 -0.085 0.000 1.009 191 R CA -0.582 55.457 56.100 -0.102 0.000 0.864 191 R CB 0.810 31.039 30.300 -0.119 0.000 1.085 191 R HN 0.450 nan 8.270 nan 0.000 0.453 192 D N 3.729 124.090 120.400 -0.065 0.000 2.450 192 D HA -0.065 4.577 4.640 0.003 0.000 0.247 192 D C 0.128 176.403 176.300 -0.043 0.000 1.162 192 D CA 0.396 54.370 54.000 -0.044 0.000 0.879 192 D CB 0.532 41.310 40.800 -0.036 0.000 1.163 192 D HN 0.471 nan 8.370 nan 0.000 0.472 193 R N 3.856 124.348 120.500 -0.014 0.000 4.508 193 R HA -0.163 4.179 4.340 0.003 0.000 0.117 193 R C -1.355 174.921 176.300 -0.040 0.000 0.253 193 R CA -0.403 55.701 56.100 0.007 0.000 0.827 193 R CB 0.276 30.594 30.300 0.031 0.000 1.086 193 R HN 0.350 nan 8.270 nan 0.000 0.271 194 P HA -0.133 nan 4.420 nan 0.000 0.217 194 P C -0.127 176.851 177.300 -0.537 0.000 1.151 194 P CA 1.254 64.161 63.100 -0.322 0.000 0.828 194 P CB 0.132 31.611 31.700 -0.368 0.000 0.788 195 F N 0.471 120.435 119.950 0.023 0.000 2.388 195 F HA 0.509 5.037 4.527 0.002 0.000 0.358 195 F C 0.679 176.492 175.800 0.021 0.000 1.122 195 F CA -0.557 57.448 58.000 0.009 0.000 1.056 195 F CB 1.315 40.301 39.000 -0.022 0.000 1.155 195 F HN -0.163 nan 8.300 nan 0.000 0.461 196 E N 2.924 123.214 120.200 0.149 0.000 2.354 196 E HA 0.562 4.914 4.350 0.003 0.000 0.283 196 E C -1.640 175.015 176.600 0.090 0.000 0.938 196 E CA -0.958 55.505 56.400 0.105 0.000 0.777 196 E CB 2.035 31.769 29.700 0.056 0.000 1.222 196 E HN 0.586 nan 8.360 nan 0.000 0.423 197 R N 1.626 122.175 120.500 0.081 0.000 2.548 197 R HA 0.421 4.763 4.340 0.003 0.000 0.280 197 R C -1.785 174.529 176.300 0.023 0.000 1.061 197 R CA -0.241 55.889 56.100 0.050 0.000 0.915 197 R CB 2.131 32.462 30.300 0.053 0.000 1.210 197 R HN 0.389 nan 8.270 nan 0.000 0.442 198 T N 5.203 119.761 114.554 0.007 0.000 2.794 198 T HA 0.604 4.956 4.350 0.003 0.000 0.280 198 T C -0.336 174.352 174.700 -0.021 0.000 0.987 198 T CA -0.349 61.746 62.100 -0.008 0.000 0.993 198 T CB 0.542 69.408 68.868 -0.004 0.000 0.939 198 T HN 0.401 nan 8.240 nan 0.000 0.449 199 I N 2.390 122.937 120.570 -0.039 0.000 2.533 199 I HA 0.355 4.527 4.170 0.003 0.000 0.290 199 I C 0.345 176.430 176.117 -0.052 0.000 1.056 199 I CA -0.648 60.625 61.300 -0.045 0.000 1.057 199 I CB 2.459 40.419 38.000 -0.068 0.000 1.240 199 I HN 0.535 nan 8.210 nan 0.000 0.423 203 K N 2.387 122.860 120.400 0.122 0.000 2.436 203 K HA 0.065 4.387 4.320 0.003 0.000 0.275 203 K C 0.188 176.838 176.600 0.082 0.000 0.999 203 K CA -0.040 56.295 56.287 0.080 0.000 0.980 203 K CB 0.469 32.985 32.500 0.027 0.000 0.919 203 K HN 0.621 nan 8.250 nan 0.000 0.484 204 D N 0.516 120.962 120.400 0.077 0.000 2.414 204 D HA -0.061 4.580 4.640 0.003 0.000 0.259 204 D C 0.745 177.062 176.300 0.028 0.000 1.269 204 D CA -0.372 53.667 54.000 0.066 0.000 1.028 204 D CB 0.338 41.197 40.800 0.099 0.000 1.093 204 D HN 0.383 nan 8.370 nan 0.000 0.545 205 S N -2.132 113.585 115.700 0.029 0.000 2.500 205 S HA -0.123 4.349 4.470 0.003 0.000 0.239 205 S C 1.305 175.897 174.600 -0.013 0.000 0.989 205 S CA 1.043 59.249 58.200 0.010 0.000 0.951 205 S CB -1.095 62.115 63.200 0.017 0.000 0.759 205 S HN 0.716 nan 8.310 nan 0.000 0.523 206 T N -3.567 110.971 114.554 -0.028 0.000 3.252 206 T HA 0.629 4.981 4.350 0.003 0.000 0.286 206 T C 1.150 175.618 174.700 -0.387 0.000 1.013 206 T CA 0.119 62.150 62.100 -0.116 0.000 0.914 206 T CB 0.258 69.126 68.868 -0.001 0.000 1.131 206 T HN 0.982 nan 8.240 nan 0.000 0.529 207 G N 1.631 110.257 108.800 -0.290 0.000 2.157 207 G HA2 -0.175 3.787 3.960 0.003 0.000 0.239 207 G HA3 -0.175 3.787 3.960 0.003 0.000 0.239 207 G C -0.225 174.486 174.900 -0.314 0.000 0.982 207 G CA -0.341 44.579 45.100 -0.301 0.000 0.650 207 G HN 0.718 nan 8.290 nan 0.000 0.527 208 H N -0.760 118.309 119.070 -0.001 0.000 2.472 208 H HA 0.563 5.121 4.556 0.003 0.000 0.338 208 H C 0.684 176.021 175.328 0.014 0.000 1.133 208 H CA -0.100 55.939 56.048 -0.014 0.000 1.216 208 H CB 2.360 32.112 29.762 -0.016 0.000 1.497 208 H HN -0.009 nan 8.280 nan 0.000 0.500 209 V N 1.622 121.616 119.914 0.133 0.000 3.125 209 V HA 0.135 4.257 4.120 0.003 0.000 0.249 209 V C 1.258 177.466 176.094 0.191 0.000 1.113 209 V CA 1.326 63.719 62.300 0.155 0.000 1.106 209 V CB 0.257 32.186 31.823 0.177 0.000 0.768 209 V HN 1.158 nan 8.190 nan 0.000 0.468 210 G N 0.857 109.748 108.800 0.152 0.000 2.245 210 G HA2 -0.133 3.829 3.960 0.003 0.000 0.130 210 G HA3 -0.133 3.829 3.960 0.003 0.000 0.130 210 G C -0.308 174.729 174.900 0.228 0.000 1.040 210 G CA -0.087 45.093 45.100 0.135 0.000 0.713 210 G HN 0.712 nan 8.290 nan 0.000 0.488 211 F N -1.030 118.965 119.950 0.074 0.000 2.626 211 F HA 0.898 5.427 4.527 0.004 0.000 0.311 211 F C -0.764 175.112 175.800 0.128 0.000 1.088 211 F CA -2.267 55.783 58.000 0.084 0.000 0.949 211 F CB 1.142 40.193 39.000 0.085 0.000 1.322 211 F HN -0.039 nan 8.300 nan 0.000 0.461 212 I N 3.130 123.856 120.570 0.261 0.000 2.460 212 I HA 0.523 4.695 4.170 0.003 0.000 0.298 212 I C -0.481 175.855 176.117 0.366 0.000 0.989 212 I CA -1.399 59.981 61.300 0.134 0.000 1.173 212 I CB 1.174 39.193 38.000 0.032 0.000 1.338 212 I HN 0.801 nan 8.210 nan 0.000 0.456 213 F N 2.538 122.575 119.950 0.145 0.000 2.603 213 F HA 0.944 5.473 4.527 0.003 0.000 0.317 213 F C -0.384 175.463 175.800 0.080 0.000 1.066 213 F CA -0.926 57.174 58.000 0.167 0.000 0.941 213 F CB 1.337 40.490 39.000 0.255 0.000 1.291 213 F HN 0.452 nan 8.300 nan 0.000 0.472 214 K N 0.840 121.289 120.400 0.083 0.000 2.543 214 K HA 0.484 4.806 4.320 0.003 0.000 0.255 214 K C -0.444 176.217 176.600 0.101 0.000 0.934 214 K CA -0.778 55.492 56.287 -0.028 0.000 0.810 214 K CB 0.605 33.075 32.500 -0.051 0.000 1.315 214 K HN 0.854 nan 8.250 nan 0.000 0.433 215 N N 0.666 119.416 118.700 0.085 0.000 2.708 215 N HA -0.246 4.496 4.740 0.003 0.000 0.251 215 N C 1.036 176.631 175.510 0.141 0.000 1.017 215 N CA 2.288 55.398 53.050 0.100 0.000 0.742 215 N CB -1.138 37.381 38.487 0.054 0.000 0.943 215 N HN 2.161 nan 8.380 nan 0.000 0.539 216 G N -1.134 107.828 108.800 0.270 0.000 2.162 216 G HA2 -0.356 3.606 3.960 0.003 0.000 0.260 216 G HA3 -0.356 3.606 3.960 0.003 0.000 0.260 216 G C 0.026 175.009 174.900 0.137 0.000 0.976 216 G CA 0.909 46.117 45.100 0.180 0.000 0.655 216 G HN 0.592 nan 8.290 nan 0.000 0.533 217 K N 0.050 120.571 120.400 0.203 0.000 2.292 217 K HA 0.675 4.997 4.320 0.003 0.000 0.257 217 K C 0.499 177.247 176.600 0.246 0.000 0.940 217 K CA -1.047 55.334 56.287 0.158 0.000 0.811 217 K CB 0.953 33.519 32.500 0.110 0.000 1.120 217 K HN 0.162 nan 8.250 nan 0.000 0.428 218 I N 3.449 124.138 120.570 0.199 0.000 2.556 218 I HA -0.026 4.146 4.170 0.003 0.000 0.284 218 I C 1.256 177.479 176.117 0.176 0.000 1.114 218 I CA 0.376 61.814 61.300 0.230 0.000 1.418 218 I CB 1.116 39.134 38.000 0.031 0.000 1.394 218 I HN 0.832 nan 8.210 nan 0.000 0.552 219 T N -0.272 114.398 114.554 0.193 0.000 2.955 219 T HA 0.186 4.538 4.350 0.003 0.000 0.251 219 T C 0.550 175.308 174.700 0.097 0.000 1.002 219 T CA -0.239 61.931 62.100 0.117 0.000 0.970 219 T CB 0.503 69.422 68.868 0.085 0.000 1.091 219 T HN 0.433 nan 8.240 nan 0.000 0.495 220 S N 0.481 116.258 115.700 0.129 0.000 2.536 220 S HA 0.684 5.155 4.470 0.003 0.000 0.271 220 S C -1.781 172.902 174.600 0.139 0.000 1.134 220 S CA -0.796 57.463 58.200 0.099 0.000 0.897 220 S CB 1.069 64.310 63.200 0.068 0.000 1.094 220 S HN 0.263 nan 8.310 nan 0.000 0.473 221 I N 3.541 124.169 120.570 0.096 0.000 2.354 221 I HA 0.400 4.572 4.170 0.003 0.000 0.292 221 I C -0.048 176.114 176.117 0.074 0.000 0.989 221 I CA -0.758 60.606 61.300 0.105 0.000 1.188 221 I CB 1.409 39.445 38.000 0.060 0.000 1.342 221 I HN 0.310 nan 8.210 nan 0.000 0.457 222 V N 6.858 126.819 119.914 0.080 0.000 2.555 222 V HA 0.128 4.250 4.120 0.003 0.000 0.286 222 V C 0.831 176.946 176.094 0.034 0.000 1.044 222 V CA -0.802 61.522 62.300 0.039 0.000 1.026 222 V CB 0.463 32.297 31.823 0.018 0.000 0.981 222 V HN 0.630 nan 8.190 nan 0.000 0.480 223 K N 3.631 124.042 120.400 0.019 0.000 2.489 223 K HA 0.052 4.374 4.320 0.003 0.000 0.278 223 K C 0.368 176.979 176.600 0.020 0.000 1.000 223 K CA 0.210 56.507 56.287 0.017 0.000 1.012 223 K CB 0.018 32.523 32.500 0.009 0.000 0.903 223 K HN 0.747 nan 8.250 nan 0.000 0.485 224 D N 0.127 120.540 120.400 0.022 0.000 3.059 224 D HA -0.165 4.477 4.640 0.003 0.000 0.220 224 D C -0.051 176.270 176.300 0.035 0.000 1.169 224 D CA 1.533 55.548 54.000 0.024 0.000 0.902 224 D CB -1.322 39.489 40.800 0.018 0.000 1.116 224 D HN 0.628 nan 8.370 nan 0.000 0.417 225 S N -2.104 113.623 115.700 0.046 0.000 2.707 225 S HA 0.524 4.996 4.470 0.003 0.000 0.276 225 S C 1.443 176.088 174.600 0.075 0.000 1.179 225 S CA 0.177 58.417 58.200 0.066 0.000 0.992 225 S CB 2.176 65.425 63.200 0.081 0.000 1.030 225 S HN -0.017 nan 8.310 nan 0.000 0.554 226 S N 0.382 116.141 115.700 0.097 0.000 2.383 226 S HA -0.100 4.372 4.470 0.003 0.000 0.229 226 S C 1.988 176.645 174.600 0.095 0.000 1.030 226 S CA 1.359 59.624 58.200 0.107 0.000 1.002 226 S CB -1.226 62.059 63.200 0.142 0.000 0.829 226 S HN 0.936 nan 8.310 nan 0.000 0.467 227 A N 1.048 123.936 122.820 0.114 0.000 1.930 227 A HA 0.272 4.594 4.320 0.003 0.000 0.217 227 A C 2.422 180.036 177.584 0.049 0.000 1.175 227 A CA 1.664 53.757 52.037 0.093 0.000 0.627 227 A CB -1.238 17.869 19.000 0.178 0.000 0.815 227 A HN 0.700 nan 8.150 nan 0.000 0.443 228 A N 0.068 122.921 122.820 0.056 0.000 1.858 228 A HA -0.169 4.153 4.320 0.003 0.000 0.216 228 A C 2.228 179.827 177.584 0.025 0.000 1.190 228 A CA 1.519 53.576 52.037 0.033 0.000 0.617 228 A CB -0.507 18.513 19.000 0.034 0.000 0.827 228 A HN 0.523 nan 8.150 nan 0.000 0.443 229 R N -0.312 120.209 120.500 0.035 0.000 2.152 229 R HA -0.049 4.293 4.340 0.003 0.000 0.232 229 R C 0.730 177.045 176.300 0.024 0.000 1.117 229 R CA 1.284 57.402 56.100 0.030 0.000 0.981 229 R CB -0.231 30.093 30.300 0.040 0.000 0.870 229 R HN 0.503 nan 8.270 nan 0.000 0.451 230 N N -0.187 118.528 118.700 0.024 0.000 2.235 230 N HA 0.032 4.774 4.740 0.003 0.000 0.209 230 N C 0.256 175.757 175.510 -0.015 0.000 1.122 230 N CA 0.619 53.676 53.050 0.012 0.000 0.845 230 N CB 1.382 39.881 38.487 0.020 0.000 1.004 230 N HN 0.294 nan 8.380 nan 0.000 0.499 231 G N 1.846 110.635 108.800 -0.018 0.000 2.295 231 G HA2 -0.275 3.687 3.960 0.003 0.000 0.287 231 G HA3 -0.275 3.687 3.960 0.003 0.000 0.287 231 G C -0.010 174.841 174.900 -0.082 0.000 1.055 231 G CA 0.030 45.106 45.100 -0.041 0.000 0.922 231 G HN 0.318 nan 8.290 nan 0.000 0.503 232 L N -0.401 120.767 121.223 -0.092 0.000 2.461 232 L HA 0.690 5.032 4.340 0.003 0.000 0.272 232 L C 0.456 177.218 176.870 -0.180 0.000 1.197 232 L CA -0.062 54.681 54.840 -0.161 0.000 0.836 232 L CB 0.634 42.583 42.059 -0.184 0.000 1.105 232 L HN 0.225 nan 8.230 nan 0.000 0.477 233 L N 3.254 124.303 121.223 -0.290 0.000 2.342 233 L HA 0.565 4.907 4.340 0.003 0.000 0.271 233 L C 0.385 177.132 176.870 -0.204 0.000 1.008 233 L CA -0.819 53.835 54.840 -0.310 0.000 0.818 233 L CB 1.931 43.617 42.059 -0.621 0.000 1.296 233 L HN 0.765 nan 8.230 nan 0.000 0.427 234 T N -2.286 112.239 114.554 -0.049 0.000 2.770 234 T HA 0.282 4.634 4.350 0.003 0.000 0.281 234 T C 0.295 175.114 174.700 0.198 0.000 0.981 234 T CA -0.470 61.666 62.100 0.060 0.000 0.955 234 T CB 0.857 69.761 68.868 0.059 0.000 1.060 234 T HN 0.604 nan 8.240 nan 0.000 0.531 235 E N -0.758 119.536 120.200 0.157 0.000 2.440 235 E HA -0.177 4.175 4.350 0.003 0.000 0.246 235 E C -0.926 175.738 176.600 0.106 0.000 1.165 235 E CA 0.954 57.426 56.400 0.121 0.000 0.726 235 E CB -2.291 27.454 29.700 0.076 0.000 1.271 235 E HN 0.784 nan 8.360 nan 0.000 0.397 236 H N -0.482 118.583 119.070 -0.009 0.000 2.538 236 H HA 0.474 5.032 4.556 0.003 0.000 0.353 236 H C 0.085 175.407 175.328 -0.009 0.000 1.109 236 H CA -0.890 55.148 56.048 -0.015 0.000 1.192 236 H CB 1.027 30.764 29.762 -0.041 0.000 1.555 236 H HN -0.049 nan 8.280 nan 0.000 0.518 237 N N 2.106 120.836 118.700 0.051 0.000 2.518 237 N HA 0.230 4.971 4.740 0.003 0.000 0.283 237 N C -0.303 175.211 175.510 0.006 0.000 1.119 237 N CA -0.328 52.737 53.050 0.026 0.000 0.983 237 N CB 1.254 39.757 38.487 0.027 0.000 1.139 237 N HN 0.473 nan 8.380 nan 0.000 0.465 238 I N 1.645 122.181 120.570 -0.055 0.000 2.352 238 I HA 0.093 4.265 4.170 0.003 0.000 0.290 238 I C 0.995 177.044 176.117 -0.113 0.000 1.036 238 I CA -0.442 60.800 61.300 -0.096 0.000 1.336 238 I CB 0.532 38.434 38.000 -0.165 0.000 1.407 238 I HN 0.515 nan 8.210 nan 0.000 0.497 239 C N 4.104 123.367 119.300 -0.061 0.000 2.520 239 C HA 0.182 4.644 4.460 0.003 0.000 0.291 239 C C 0.810 175.768 174.990 -0.052 0.000 1.364 239 C CA 0.117 59.100 59.018 -0.057 0.000 1.781 239 C CB -0.739 27.049 27.740 0.080 0.000 2.171 239 C HN 0.713 nan 8.230 nan 0.000 0.516 240 E N -0.586 119.594 120.200 -0.033 0.000 2.340 240 E HA 0.671 5.023 4.350 0.003 0.000 0.273 240 E C -1.217 175.359 176.600 -0.041 0.000 0.891 240 E CA -0.085 56.297 56.400 -0.030 0.000 0.757 240 E CB 1.651 31.346 29.700 -0.007 0.000 1.231 240 E HN 0.207 nan 8.360 nan 0.000 0.439 241 I N 2.545 123.092 120.570 -0.038 0.000 2.418 241 I HA 0.310 4.482 4.170 0.003 0.000 0.287 241 I C -0.548 175.555 176.117 -0.024 0.000 1.008 241 I CA -0.854 60.426 61.300 -0.033 0.000 1.104 241 I CB 1.421 39.399 38.000 -0.037 0.000 1.264 241 I HN 0.450 nan 8.210 nan 0.000 0.438 242 N N 5.074 123.760 118.700 -0.022 0.000 2.714 242 N HA -0.202 4.540 4.740 0.003 0.000 0.252 242 N C 0.946 176.448 175.510 -0.013 0.000 1.014 242 N CA 1.350 54.388 53.050 -0.019 0.000 0.735 242 N CB -0.960 37.517 38.487 -0.017 0.000 0.924 242 N HN 1.183 nan 8.380 nan 0.000 0.540 243 G N -1.059 107.734 108.800 -0.012 0.000 2.184 243 G HA2 -0.375 3.587 3.960 0.003 0.000 0.264 243 G HA3 -0.375 3.587 3.960 0.003 0.000 0.264 243 G C -0.134 174.763 174.900 -0.005 0.000 0.975 243 G CA 0.758 45.855 45.100 -0.006 0.000 0.642 243 G HN 0.693 nan 8.290 nan 0.000 0.536 244 Q N 0.258 120.052 119.800 -0.010 0.000 2.307 244 Q HA 0.460 4.802 4.340 0.003 0.000 0.262 244 Q C 0.144 176.135 176.000 -0.016 0.000 0.961 244 Q CA -0.843 54.954 55.803 -0.010 0.000 0.882 244 Q CB 0.662 29.393 28.738 -0.012 0.000 1.264 244 Q HN 0.304 nan 8.270 nan 0.000 0.446 245 N N 2.339 121.033 118.700 -0.011 0.000 2.483 245 N HA 0.001 4.743 4.740 0.003 0.000 0.264 245 N C -0.015 175.472 175.510 -0.039 0.000 1.197 245 N CA 0.230 53.269 53.050 -0.019 0.000 0.927 245 N CB 1.100 39.587 38.487 -0.001 0.000 1.065 245 N HN 0.426 nan 8.380 nan 0.000 0.461 246 V N 1.470 121.343 119.914 -0.069 0.000 3.330 246 V HA 0.399 4.521 4.120 0.003 0.000 0.309 246 V C 0.582 176.606 176.094 -0.116 0.000 1.481 246 V CA -0.560 61.692 62.300 -0.079 0.000 1.068 246 V CB -0.382 31.389 31.823 -0.086 0.000 0.935 246 V HN 0.466 nan 8.190 nan 0.000 0.453 247 I N 2.886 123.356 120.570 -0.168 0.000 2.710 247 I HA 0.375 4.547 4.170 0.003 0.000 0.286 247 I C 1.699 177.730 176.117 -0.143 0.000 1.181 247 I CA 1.974 63.118 61.300 -0.260 0.000 1.430 247 I CB 0.219 37.941 38.000 -0.464 0.000 1.367 247 I HN 0.589 nan 8.210 nan 0.000 0.577 248 G N 5.608 114.336 108.800 -0.120 0.000 2.184 248 G HA2 -0.251 3.711 3.960 0.003 0.000 0.264 248 G HA3 -0.251 3.711 3.960 0.003 0.000 0.264 248 G C 0.313 175.198 174.900 -0.026 0.000 0.975 248 G CA -0.184 44.886 45.100 -0.051 0.000 0.642 248 G HN 0.476 nan 8.290 nan 0.000 0.536 249 L N 0.540 121.745 121.223 -0.031 0.000 2.395 249 L HA 0.634 4.976 4.340 0.003 0.000 0.269 249 L C 1.258 178.140 176.870 0.019 0.000 1.133 249 L CA -0.228 54.609 54.840 -0.005 0.000 0.812 249 L CB 0.653 42.707 42.059 -0.009 0.000 1.125 249 L HN 0.366 nan 8.230 nan 0.000 0.452 250 K N 0.760 121.181 120.400 0.034 0.000 2.319 250 K HA 0.032 4.354 4.320 0.003 0.000 0.265 250 K C 0.632 177.296 176.600 0.107 0.000 1.000 250 K CA -0.228 56.092 56.287 0.055 0.000 0.943 250 K CB 0.099 32.622 32.500 0.038 0.000 0.950 250 K HN 0.665 nan 8.250 nan 0.000 0.485 251 D N 0.421 120.903 120.400 0.138 0.000 2.133 251 D HA -0.181 4.461 4.640 0.003 0.000 0.195 251 D C 2.088 178.517 176.300 0.215 0.000 0.997 251 D CA 2.354 56.506 54.000 0.254 0.000 0.840 251 D CB -0.193 40.649 40.800 0.069 0.000 0.947 251 D HN 0.700 nan 8.370 nan 0.000 0.452 252 S N -0.008 115.749 115.700 0.096 0.000 2.423 252 S HA -0.141 4.331 4.470 0.003 0.000 0.231 252 S C 1.851 176.502 174.600 0.086 0.000 1.014 252 S CA 0.654 58.897 58.200 0.073 0.000 0.965 252 S CB -0.302 62.916 63.200 0.030 0.000 0.785 252 S HN 0.332 nan 8.310 nan 0.000 0.495 253 Q N 0.705 120.553 119.800 0.080 0.000 2.137 253 Q HA 0.168 4.510 4.340 0.003 0.000 0.198 253 Q C 2.139 178.176 176.000 0.063 0.000 0.960 253 Q CA 1.111 56.949 55.803 0.057 0.000 0.847 253 Q CB -0.385 28.375 28.738 0.037 0.000 0.915 253 Q HN 0.565 nan 8.270 nan 0.000 0.448 254 I N 0.815 121.442 120.570 0.095 0.000 2.226 254 I HA -0.279 3.893 4.170 0.003 0.000 0.245 254 I C 2.387 178.560 176.117 0.093 0.000 1.100 254 I CA 1.021 62.345 61.300 0.040 0.000 1.374 254 I CB -0.330 37.642 38.000 -0.047 0.000 1.057 254 I HN 0.153 nan 8.210 nan 0.000 0.413 255 A N 0.050 123.030 122.820 0.267 0.000 1.933 255 A HA -0.269 4.053 4.320 0.003 0.000 0.218 255 A C 1.951 179.595 177.584 0.100 0.000 1.175 255 A CA 2.164 54.348 52.037 0.245 0.000 0.628 255 A CB -0.626 18.500 19.000 0.210 0.000 0.814 255 A HN 0.366 nan 8.150 nan 0.000 0.444 256 D N -0.210 120.234 120.400 0.073 0.000 2.117 256 D HA -0.087 4.555 4.640 0.003 0.000 0.197 256 D C 1.730 178.043 176.300 0.021 0.000 0.987 256 D CA 1.153 55.175 54.000 0.036 0.000 0.829 256 D CB -0.166 40.652 40.800 0.030 0.000 0.961 256 D HN 0.497 nan 8.370 nan 0.000 0.460 257 I N -0.136 120.444 120.570 0.017 0.000 2.315 257 I HA -0.198 3.974 4.170 0.003 0.000 0.248 257 I C 2.105 178.221 176.117 -0.001 0.000 1.117 257 I CA 0.561 61.861 61.300 0.001 0.000 1.404 257 I CB -0.057 37.937 38.000 -0.011 0.000 1.071 257 I HN 0.071 nan 8.210 nan 0.000 0.419 258 L N -0.364 120.861 121.223 0.002 0.000 2.072 258 L HA -0.132 4.210 4.340 0.003 0.000 0.205 258 L C 2.666 179.534 176.870 -0.004 0.000 1.079 258 L CA 0.986 55.827 54.840 0.000 0.000 0.752 258 L CB -0.468 41.587 42.059 -0.007 0.000 0.906 258 L HN 0.131 nan 8.230 nan 0.000 0.436 259 S N -0.537 115.164 115.700 0.002 0.000 2.368 259 S HA -0.178 4.294 4.470 0.003 0.000 0.225 259 S C 1.963 176.554 174.600 -0.015 0.000 1.030 259 S CA 1.961 60.154 58.200 -0.011 0.000 0.999 259 S CB -0.408 62.790 63.200 -0.003 0.000 0.844 259 S HN 0.638 nan 8.310 nan 0.000 0.459 260 T N -0.706 113.844 114.554 -0.007 0.000 3.100 260 T HA 0.168 4.520 4.350 0.003 0.000 0.253 260 T C 0.860 175.554 174.700 -0.009 0.000 1.118 260 T CA 0.226 62.321 62.100 -0.008 0.000 1.058 260 T CB -0.146 68.719 68.868 -0.004 0.000 0.953 260 T HN 0.179 nan 8.240 nan 0.000 0.515 261 S N 0.942 116.637 115.700 -0.009 0.000 2.563 261 S HA 0.462 4.934 4.470 0.003 0.000 0.284 261 S C 1.174 175.768 174.600 -0.009 0.000 1.331 261 S CA -0.251 57.944 58.200 -0.008 0.000 1.047 261 S CB -0.102 63.094 63.200 -0.007 0.000 0.859 261 S HN 0.674 nan 8.310 nan 0.000 0.514 262 G N 2.819 111.616 108.800 -0.006 0.000 2.661 262 G HA2 0.114 4.076 3.960 0.003 0.000 0.272 262 G HA3 0.114 4.076 3.960 0.003 0.000 0.272 262 G C 1.000 175.901 174.900 0.001 0.000 1.296 262 G CA 0.146 45.245 45.100 -0.001 0.000 0.998 262 G HN 0.781 nan 8.290 nan 0.000 0.553 263 T N -0.701 113.863 114.554 0.017 0.000 2.821 263 T HA -0.047 4.305 4.350 0.003 0.000 0.267 263 T C 1.240 175.955 174.700 0.025 0.000 1.046 263 T CA 0.666 62.789 62.100 0.039 0.000 1.139 263 T CB -0.086 68.823 68.868 0.070 0.000 0.871 263 T HN 0.143 nan 8.240 nan 0.000 0.454 264 V N 2.712 122.619 119.914 -0.011 0.000 2.432 264 V HA 0.309 4.431 4.120 0.003 0.000 0.271 264 V C -0.210 175.819 176.094 -0.108 0.000 1.046 264 V CA -0.436 61.784 62.300 -0.134 0.000 0.945 264 V CB 1.232 33.000 31.823 -0.093 0.000 0.992 264 V HN 0.018 nan 8.190 nan 0.000 0.471 265 V N 4.352 124.182 119.914 -0.141 0.000 2.376 265 V HA 0.375 4.497 4.120 0.003 0.000 0.287 265 V C 0.134 176.181 176.094 -0.079 0.000 1.015 265 V CA -0.327 61.935 62.300 -0.063 0.000 0.834 265 V CB 1.929 33.752 31.823 -0.000 0.000 1.001 265 V HN 0.915 nan 8.190 nan 0.000 0.428 266 T N 6.851 121.368 114.554 -0.061 0.000 2.758 266 T HA 0.676 5.028 4.350 0.003 0.000 0.285 266 T C -0.263 174.411 174.700 -0.043 0.000 0.981 266 T CA -0.089 61.978 62.100 -0.056 0.000 0.965 266 T CB 0.665 69.504 68.868 -0.048 0.000 0.927 266 T HN 0.386 nan 8.240 nan 0.000 0.448 267 I N 2.561 123.099 120.570 -0.053 0.000 2.545 267 I HA 0.361 4.533 4.170 0.003 0.000 0.292 267 I C 0.035 176.120 176.117 -0.054 0.000 1.040 267 I CA -0.832 60.430 61.300 -0.064 0.000 1.068 267 I CB 2.359 40.293 38.000 -0.110 0.000 1.251 267 I HN 0.452 nan 8.210 nan 0.000 0.424 268 T N 6.710 121.243 114.554 -0.036 0.000 2.771 268 T HA 0.641 4.993 4.350 0.003 0.000 0.281 268 T C -0.084 174.618 174.700 0.003 0.000 0.982 268 T CA -0.357 61.739 62.100 -0.006 0.000 0.978 268 T CB 1.077 69.953 68.868 0.013 0.000 0.930 268 T HN 0.480 nan 8.240 nan 0.000 0.447 272 A N 0.000 122.635 122.820 -0.309 0.000 2.254 272 A HA 0.000 4.322 4.320 0.003 0.000 0.244 272 A CA 0.000 51.951 52.037 -0.144 0.000 0.836 272 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486