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 1w9q_1_B DATA FIRST_RESID 111 DATA SEQUENCE DPREVILCKD QDGKIGLRLK SIDNGIFVQL VQANSPASLV GLRFGDQVLQ DATA SEQUENCE INGENCAGWS SDKAHKVLKQ AFGEKITMTI RDRPFERTIT MHKDSTGHVG DATA SEQUENCE FIFKNGKITS IVKDSSAARN GLLTEHNICE INGQNVIGLK DSQIADILST DATA SEQUENCE SGTVVTITIM PAF 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 0.000 176.279 176.300 -0.035 0.000 2.045 111 D CA 0.000 53.982 54.000 -0.031 0.000 0.868 111 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 112 P HA 0.333 nan 4.420 nan 0.000 0.273 112 P C -0.497 176.779 177.300 -0.040 0.000 1.250 112 P CA -0.341 62.729 63.100 -0.051 0.000 0.793 112 P CB 0.906 32.566 31.700 -0.066 0.000 1.011 113 R N -0.715 119.761 120.500 -0.040 0.000 2.795 113 R HA 0.631 4.972 4.340 0.001 0.000 0.275 113 R C -1.047 175.233 176.300 -0.033 0.000 0.981 113 R CA -0.933 55.149 56.100 -0.030 0.000 0.917 113 R CB 1.347 31.635 30.300 -0.021 0.000 1.202 113 R HN 0.178 nan 8.270 nan 0.000 0.469 114 E N 1.227 121.411 120.200 -0.026 0.000 2.191 114 E HA 0.370 4.720 4.350 0.001 0.000 0.278 114 E C -0.554 176.036 176.600 -0.017 0.000 0.972 114 E CA -0.731 55.655 56.400 -0.025 0.000 0.804 114 E CB 2.124 31.811 29.700 -0.021 0.000 1.110 114 E HN 0.528 nan 8.360 nan 0.000 0.394 115 V N -0.225 119.680 119.914 -0.016 0.000 2.914 115 V HA 0.662 4.783 4.120 0.001 0.000 0.314 115 V C -0.449 175.642 176.094 -0.005 0.000 1.084 115 V CA -0.946 61.349 62.300 -0.008 0.000 0.963 115 V CB 1.719 33.539 31.823 -0.005 0.000 1.025 115 V HN 0.594 nan 8.190 nan 0.000 0.432 116 I N 3.480 124.049 120.570 -0.001 0.000 2.448 116 I HA 0.448 4.618 4.170 0.001 0.000 0.281 116 I C -0.952 175.167 176.117 0.004 0.000 1.027 116 I CA -0.368 60.933 61.300 0.001 0.000 1.111 116 I CB 1.544 39.544 38.000 0.000 0.000 1.236 116 I HN 0.468 nan 8.210 nan 0.000 0.452 117 L N 5.673 126.900 121.223 0.007 0.000 2.375 117 L HA 0.406 4.747 4.340 0.001 0.000 0.271 117 L C -0.101 176.772 176.870 0.005 0.000 1.107 117 L CA -0.117 54.729 54.840 0.009 0.000 0.806 117 L CB 1.371 43.440 42.059 0.016 0.000 1.146 117 L HN 0.608 nan 8.230 nan 0.000 0.447 118 C N 2.835 122.137 119.300 0.003 0.000 2.319 118 C HA 0.446 4.907 4.460 0.001 0.000 0.323 118 C C 0.255 175.243 174.990 -0.002 0.000 1.277 118 C CA -1.183 57.833 59.018 -0.003 0.000 1.517 118 C CB -0.024 27.712 27.740 -0.007 0.000 2.206 118 C HN 0.792 nan 8.230 nan 0.000 0.486 119 K N 3.787 124.183 120.400 -0.006 0.000 2.527 119 K HA 0.166 4.486 4.320 0.001 0.000 0.278 119 K C 0.530 177.126 176.600 -0.006 0.000 0.981 119 K CA 0.599 56.883 56.287 -0.004 0.000 1.009 119 K CB 0.521 33.015 32.500 -0.010 0.000 0.895 119 K HN 0.853 nan 8.250 nan 0.000 0.493 120 D N 1.196 121.595 120.400 -0.001 0.000 2.440 120 D HA -0.045 4.595 4.640 0.001 0.000 0.269 120 D C 0.673 176.970 176.300 -0.006 0.000 1.249 120 D CA -0.026 53.973 54.000 -0.002 0.000 1.055 120 D CB 0.413 41.214 40.800 0.002 0.000 1.104 120 D HN 0.467 nan 8.370 nan 0.000 0.561 121 Q N -1.066 118.731 119.800 -0.005 0.000 2.152 121 Q HA -0.159 4.182 4.340 0.001 0.000 0.206 121 Q C 0.809 176.806 176.000 -0.006 0.000 0.985 121 Q CA 1.716 57.515 55.803 -0.006 0.000 0.863 121 Q CB -0.105 28.631 28.738 -0.004 0.000 0.904 121 Q HN 0.512 nan 8.270 nan 0.000 0.422 122 D N -1.723 118.676 120.400 -0.003 0.000 2.339 122 D HA 0.078 4.718 4.640 0.001 0.000 0.217 122 D C 0.658 176.958 176.300 0.000 0.000 1.050 122 D CA 0.771 54.770 54.000 -0.001 0.000 0.856 122 D CB 0.753 41.553 40.800 0.001 0.000 0.922 122 D HN 0.425 nan 8.370 nan 0.000 0.518 123 G N 1.708 110.507 108.800 -0.002 0.000 2.136 123 G HA2 -0.286 3.675 3.960 0.001 0.000 0.242 123 G HA3 -0.286 3.675 3.960 0.001 0.000 0.242 123 G C 0.256 175.161 174.900 0.008 0.000 0.989 123 G CA 0.095 45.195 45.100 -0.000 0.000 0.682 123 G HN 0.254 nan 8.290 nan 0.000 0.522 124 K N -0.575 119.830 120.400 0.008 0.000 2.123 124 K HA 0.757 5.077 4.320 0.001 0.000 0.248 124 K C 1.423 178.032 176.600 0.016 0.000 0.969 124 K CA -0.352 55.942 56.287 0.012 0.000 0.882 124 K CB 1.176 33.681 32.500 0.008 0.000 1.080 124 K HN 0.360 nan 8.250 nan 0.000 0.441 125 I N -2.748 117.836 120.570 0.023 0.000 4.439 125 I HA 0.357 4.528 4.170 0.001 0.000 0.331 125 I C 0.632 176.768 176.117 0.031 0.000 1.345 125 I CA -0.425 60.892 61.300 0.027 0.000 1.193 125 I CB 1.064 39.085 38.000 0.035 0.000 1.221 125 I HN 0.742 nan 8.210 nan 0.000 0.429 126 G N 2.621 111.438 108.800 0.028 0.000 2.182 126 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 126 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 126 G C -0.616 174.311 174.900 0.045 0.000 1.042 126 G CA 0.386 45.505 45.100 0.030 0.000 0.775 126 G HN 0.397 nan 8.290 nan 0.000 0.501 127 L N 0.264 121.520 121.223 0.054 0.000 2.381 127 L HA 0.811 5.152 4.340 0.001 0.000 0.274 127 L C -0.004 176.929 176.870 0.105 0.000 0.988 127 L CA -1.097 53.794 54.840 0.084 0.000 0.824 127 L CB 1.268 43.383 42.059 0.092 0.000 1.263 127 L HN 0.171 nan 8.230 nan 0.000 0.410 128 R N 5.581 126.161 120.500 0.134 0.000 2.514 128 R HA 0.709 5.049 4.340 0.001 0.000 0.301 128 R C -1.359 175.122 176.300 0.303 0.000 0.962 128 R CA -0.775 55.457 56.100 0.219 0.000 0.882 128 R CB 1.918 32.289 30.300 0.118 0.000 1.143 128 R HN 0.620 nan 8.270 nan 0.000 0.452 129 L N 1.322 122.843 121.223 0.496 0.000 2.323 129 L HA 0.607 4.947 4.340 0.001 0.000 0.265 129 L C -0.314 176.622 176.870 0.110 0.000 1.012 129 L CA -0.910 54.036 54.840 0.176 0.000 0.820 129 L CB 2.202 44.269 42.059 0.013 0.000 1.334 129 L HN 0.391 nan 8.230 nan 0.000 0.427 130 K N 0.628 121.076 120.400 0.080 0.000 2.513 130 K HA 0.361 4.682 4.320 0.001 0.000 0.251 130 K C -1.165 175.490 176.600 0.091 0.000 0.939 130 K CA -0.394 55.940 56.287 0.078 0.000 0.793 130 K CB 2.225 34.775 32.500 0.082 0.000 1.241 130 K HN 0.530 nan 8.250 nan 0.000 0.431 131 S N 5.017 120.754 115.700 0.061 0.000 2.474 131 S HA 0.432 4.903 4.470 0.001 0.000 0.276 131 S C -0.332 174.299 174.600 0.051 0.000 1.227 131 S CA -0.464 57.782 58.200 0.076 0.000 1.050 131 S CB -0.069 63.165 63.200 0.057 0.000 0.939 131 S HN 0.476 nan 8.310 nan 0.000 0.490 132 I N 3.837 124.459 120.570 0.088 0.000 2.499 132 I HA 0.303 4.474 4.170 0.001 0.000 0.288 132 I C -0.591 175.511 176.117 -0.026 0.000 1.048 132 I CA -0.727 60.506 61.300 -0.112 0.000 1.062 132 I CB 1.889 39.559 38.000 -0.549 0.000 1.238 132 I HN 0.538 nan 8.210 nan 0.000 0.426 133 D N 4.926 125.291 120.400 -0.058 0.000 2.701 133 D HA -0.234 4.407 4.640 0.001 0.000 0.235 133 D C 0.279 176.609 176.300 0.049 0.000 1.155 133 D CA 0.907 54.909 54.000 0.003 0.000 0.649 133 D CB -0.957 39.845 40.800 0.003 0.000 1.050 133 D HN 0.807 nan 8.370 nan 0.000 0.425 134 N N -2.172 116.555 118.700 0.045 0.000 2.741 134 N HA -0.180 4.561 4.740 0.001 0.000 0.251 134 N C 0.603 176.120 175.510 0.013 0.000 1.112 134 N CA 1.562 54.633 53.050 0.035 0.000 0.750 134 N CB -1.067 37.435 38.487 0.025 0.000 1.119 134 N HN 0.590 nan 8.380 nan 0.000 0.561 135 G N -0.548 108.287 108.800 0.058 0.000 2.685 135 G HA2 0.755 4.715 3.960 0.001 0.000 0.298 135 G HA3 0.755 4.715 3.960 0.001 0.000 0.298 135 G C -0.526 174.343 174.900 -0.051 0.000 1.277 135 G CA -0.442 44.630 45.100 -0.047 0.000 0.986 135 G HN 0.086 nan 8.290 nan 0.000 0.487 136 I N 0.302 120.676 120.570 -0.328 0.000 2.436 136 I HA 0.497 4.667 4.170 0.001 0.000 0.289 136 I C -1.206 174.605 176.117 -0.509 0.000 1.010 136 I CA -0.598 60.565 61.300 -0.229 0.000 1.098 136 I CB 1.470 39.352 38.000 -0.198 0.000 1.266 136 I HN 0.229 nan 8.210 nan 0.000 0.434 137 F N 4.530 124.423 119.950 -0.096 0.000 2.546 137 F HA 0.450 4.977 4.527 0.001 0.000 0.320 137 F C 0.326 176.068 175.800 -0.097 0.000 1.076 137 F CA -0.993 56.940 58.000 -0.112 0.000 0.928 137 F CB 1.720 40.628 39.000 -0.154 0.000 1.189 137 F HN -0.022 nan 8.300 nan 0.000 0.465 138 V N 2.541 122.487 119.914 0.053 0.000 2.529 138 V HA -0.001 4.119 4.120 0.001 0.000 0.292 138 V C 0.521 176.617 176.094 0.003 0.000 1.028 138 V CA 0.333 62.659 62.300 0.043 0.000 1.074 138 V CB 1.102 32.952 31.823 0.044 0.000 0.958 138 V HN 0.880 nan 8.190 nan 0.000 0.481 139 Q N 4.578 124.447 119.800 0.116 0.000 2.423 139 Q HA 0.324 4.665 4.340 0.001 0.000 0.231 139 Q C -0.269 175.946 176.000 0.358 0.000 0.894 139 Q CA 0.595 56.525 55.803 0.212 0.000 0.938 139 Q CB 0.551 29.407 28.738 0.197 0.000 1.079 139 Q HN 0.607 nan 8.270 nan 0.000 0.552 140 L N 0.302 121.671 121.223 0.243 0.000 2.526 140 L HA 0.574 4.915 4.340 0.001 0.000 0.263 140 L C -1.875 175.083 176.870 0.146 0.000 0.943 140 L CA -0.717 54.241 54.840 0.197 0.000 0.859 140 L CB 2.539 44.680 42.059 0.138 0.000 1.313 140 L HN -0.139 nan 8.230 nan 0.000 0.406 141 V N 4.431 124.425 119.914 0.132 0.000 2.407 141 V HA 0.481 4.601 4.120 0.001 0.000 0.291 141 V C -0.368 175.769 176.094 0.072 0.000 1.018 141 V CA -0.794 61.565 62.300 0.098 0.000 0.842 141 V CB 1.498 33.382 31.823 0.102 0.000 0.996 141 V HN 0.654 nan 8.190 nan 0.000 0.426 142 Q N 2.765 122.599 119.800 0.055 0.000 2.337 142 Q HA 0.444 4.785 4.340 0.001 0.000 0.270 142 Q C 0.452 176.474 176.000 0.037 0.000 1.002 142 Q CA 0.010 55.837 55.803 0.040 0.000 0.888 142 Q CB 1.435 30.191 28.738 0.031 0.000 1.222 142 Q HN 0.900 nan 8.270 nan 0.000 0.400 143 A N 3.618 126.457 122.820 0.031 0.000 2.462 143 A HA 0.106 4.427 4.320 0.001 0.000 0.243 143 A C 0.399 177.996 177.584 0.022 0.000 1.076 143 A CA -0.266 51.787 52.037 0.027 0.000 0.773 143 A CB 0.041 19.054 19.000 0.023 0.000 1.010 143 A HN 0.893 nan 8.150 nan 0.000 0.493 144 N N -0.062 118.651 118.700 0.021 0.000 2.714 144 N HA -0.167 4.574 4.740 0.001 0.000 0.253 144 N C -0.068 175.452 175.510 0.017 0.000 1.024 144 N CA 1.274 54.335 53.050 0.017 0.000 0.726 144 N CB -1.739 36.756 38.487 0.013 0.000 0.908 144 N HN 1.121 nan 8.380 nan 0.000 0.542 145 S N -2.313 113.399 115.700 0.021 0.000 2.677 145 S HA 0.713 5.184 4.470 0.001 0.000 0.304 145 S C -1.991 172.622 174.600 0.020 0.000 1.108 145 S CA -1.418 56.794 58.200 0.021 0.000 0.944 145 S CB 3.200 66.416 63.200 0.026 0.000 1.127 145 S HN -0.247 nan 8.310 nan 0.000 0.511 146 P HA -0.057 nan 4.420 nan 0.000 0.216 146 P C 1.495 178.808 177.300 0.023 0.000 1.150 146 P CA 2.023 65.134 63.100 0.018 0.000 0.843 146 P CB -0.191 31.519 31.700 0.016 0.000 0.787 147 A N -0.024 122.814 122.820 0.030 0.000 1.898 147 A HA -0.176 4.145 4.320 0.001 0.000 0.216 147 A C 2.389 179.994 177.584 0.036 0.000 1.181 147 A CA 2.269 54.328 52.037 0.036 0.000 0.620 147 A CB -1.553 17.475 19.000 0.047 0.000 0.819 147 A HN 0.344 nan 8.150 nan 0.000 0.442 148 S N -0.481 115.241 115.700 0.036 0.000 2.406 148 S HA -0.087 4.384 4.470 0.001 0.000 0.228 148 S C 1.827 176.444 174.600 0.027 0.000 1.020 148 S CA 1.199 59.420 58.200 0.035 0.000 0.965 148 S CB -0.562 62.659 63.200 0.035 0.000 0.798 148 S HN 0.388 nan 8.310 nan 0.000 0.488 149 L N 2.615 123.851 121.223 0.022 0.000 2.079 149 L HA 0.018 4.359 4.340 0.001 0.000 0.210 149 L C 2.263 179.143 176.870 0.016 0.000 1.081 149 L CA 1.870 56.721 54.840 0.017 0.000 0.752 149 L CB -0.549 41.518 42.059 0.013 0.000 0.896 149 L HN 0.466 nan 8.230 nan 0.000 0.433 150 V N -2.874 117.051 119.914 0.017 0.000 3.633 150 V HA 0.473 4.594 4.120 0.001 0.000 0.283 150 V C 1.390 177.494 176.094 0.017 0.000 1.305 150 V CA 0.267 62.575 62.300 0.014 0.000 1.153 150 V CB -0.938 30.892 31.823 0.011 0.000 0.950 150 V HN 0.592 nan 8.190 nan 0.000 0.432 151 G N 0.778 109.593 108.800 0.024 0.000 2.176 151 G HA2 -0.240 3.720 3.960 0.001 0.000 0.252 151 G HA3 -0.240 3.720 3.960 0.001 0.000 0.252 151 G C -0.084 174.838 174.900 0.036 0.000 1.024 151 G CA 0.401 45.519 45.100 0.029 0.000 0.755 151 G HN 0.610 nan 8.290 nan 0.000 0.507 152 L N -0.573 120.673 121.223 0.039 0.000 2.456 152 L HA 0.500 4.841 4.340 0.001 0.000 0.272 152 L C 1.123 178.036 176.870 0.073 0.000 1.189 152 L CA 0.140 55.009 54.840 0.047 0.000 0.846 152 L CB 0.566 42.651 42.059 0.044 0.000 1.111 152 L HN 0.266 nan 8.230 nan 0.000 0.475 153 R N 1.928 122.481 120.500 0.088 0.000 2.795 153 R HA 0.331 4.672 4.340 0.001 0.000 0.275 153 R C -0.873 175.533 176.300 0.177 0.000 0.981 153 R CA -0.887 55.296 56.100 0.137 0.000 0.917 153 R CB 1.900 32.279 30.300 0.131 0.000 1.202 153 R HN 0.321 nan 8.270 nan 0.000 0.469 154 F N 1.814 121.815 119.950 0.086 0.000 2.579 154 F HA 0.087 4.614 4.527 0.001 0.000 0.397 154 F C 1.301 177.180 175.800 0.132 0.000 1.027 154 F CA 2.359 60.421 58.000 0.104 0.000 1.217 154 F CB 0.272 39.326 39.000 0.090 0.000 0.986 154 F HN 0.828 nan 8.300 nan 0.000 0.551 155 G N 3.329 111.836 108.800 -0.489 0.000 2.213 155 G HA2 -0.273 3.688 3.960 0.001 0.000 0.236 155 G HA3 -0.273 3.688 3.960 0.001 0.000 0.236 155 G C -0.017 174.957 174.900 0.123 0.000 0.991 155 G CA -0.025 44.934 45.100 -0.235 0.000 0.629 155 G HN 0.692 nan 8.290 nan 0.000 0.517 156 D N 1.013 121.458 120.400 0.075 0.000 2.472 156 D HA 0.338 4.979 4.640 0.001 0.000 0.237 156 D C 0.645 176.936 176.300 -0.015 0.000 1.141 156 D CA 0.506 54.537 54.000 0.052 0.000 0.875 156 D CB 0.726 41.535 40.800 0.016 0.000 1.192 156 D HN 0.550 nan 8.370 nan 0.000 0.450 157 Q N 1.184 120.888 119.800 -0.161 0.000 2.278 157 Q HA 0.371 4.712 4.340 0.001 0.000 0.257 157 Q C -1.263 174.503 176.000 -0.389 0.000 0.928 157 Q CA -0.774 54.693 55.803 -0.560 0.000 0.932 157 Q CB 1.070 29.419 28.738 -0.649 0.000 1.221 157 Q HN 0.178 nan 8.270 nan 0.000 0.434 158 V N 6.946 126.609 119.914 -0.419 0.000 2.348 158 V HA 0.085 4.206 4.120 0.001 0.000 0.270 158 V C 1.016 176.905 176.094 -0.342 0.000 1.037 158 V CA -0.048 62.078 62.300 -0.290 0.000 0.872 158 V CB 0.827 32.521 31.823 -0.215 0.000 1.002 158 V HN 0.919 nan 8.190 nan 0.000 0.464 159 L N 2.681 123.735 121.223 -0.281 0.000 2.162 159 L HA 0.192 4.532 4.340 0.001 0.000 0.205 159 L C 1.065 177.755 176.870 -0.300 0.000 1.086 159 L CA 0.982 55.653 54.840 -0.282 0.000 0.778 159 L CB 0.092 42.026 42.059 -0.208 0.000 0.928 159 L HN 0.691 nan 8.230 nan 0.000 0.446 160 Q N 0.492 120.144 119.800 -0.247 0.000 2.345 160 Q HA 0.449 4.790 4.340 0.001 0.000 0.275 160 Q C -1.718 174.182 176.000 -0.168 0.000 1.063 160 Q CA -0.463 55.203 55.803 -0.227 0.000 0.819 160 Q CB 3.015 31.669 28.738 -0.139 0.000 1.356 160 Q HN 0.136 nan 8.270 nan 0.000 0.418 161 I N 3.517 124.007 120.570 -0.134 0.000 2.436 161 I HA 0.292 4.463 4.170 0.001 0.000 0.289 161 I C -0.312 175.841 176.117 0.059 0.000 1.010 161 I CA -0.752 60.548 61.300 -0.000 0.000 1.098 161 I CB 1.637 39.696 38.000 0.099 0.000 1.266 161 I HN 0.750 nan 8.210 nan 0.000 0.434 162 N N 4.948 123.677 118.700 0.047 0.000 2.727 162 N HA -0.202 4.539 4.740 0.001 0.000 0.249 162 N C 0.866 176.408 175.510 0.054 0.000 1.048 162 N CA 1.424 54.510 53.050 0.059 0.000 0.714 162 N CB -0.856 37.685 38.487 0.090 0.000 0.959 162 N HN 1.176 nan 8.380 nan 0.000 0.544 163 G N -1.206 107.608 108.800 0.024 0.000 2.159 163 G HA2 -0.307 3.654 3.960 0.001 0.000 0.256 163 G HA3 -0.307 3.654 3.960 0.001 0.000 0.256 163 G C -0.276 174.637 174.900 0.022 0.000 0.977 163 G CA 0.562 45.672 45.100 0.016 0.000 0.652 163 G HN 0.560 nan 8.290 nan 0.000 0.531 164 E N 0.708 120.930 120.200 0.037 0.000 2.187 164 E HA 0.305 4.656 4.350 0.001 0.000 0.268 164 E C -0.379 176.148 176.600 -0.121 0.000 0.896 164 E CA -0.992 55.441 56.400 0.056 0.000 0.766 164 E CB 0.865 30.732 29.700 0.277 0.000 1.142 164 E HN 0.216 nan 8.360 nan 0.000 0.408 165 N N 1.326 119.933 118.700 -0.155 0.000 2.458 165 N HA -0.027 4.713 4.740 0.001 0.000 0.258 165 N C 0.260 175.338 175.510 -0.720 0.000 1.219 165 N CA 0.130 52.989 53.050 -0.318 0.000 0.902 165 N CB 0.815 39.184 38.487 -0.198 0.000 1.076 165 N HN 0.525 nan 8.380 nan 0.000 0.455 166 C N 0.955 119.700 119.300 -0.926 0.000 2.576 166 C HA 0.163 4.623 4.460 0.001 0.000 0.267 166 C C 1.419 175.843 174.990 -0.944 0.000 1.364 166 C CA -0.632 57.476 59.018 -1.517 0.000 1.723 166 C CB -1.556 25.617 27.740 -0.945 0.000 1.778 166 C HN 0.719 nan 8.230 nan 0.000 0.572 167 A N 0.557 123.061 122.820 -0.526 0.000 2.567 167 A HA 0.398 4.719 4.320 0.001 0.000 0.240 167 A C 1.505 179.023 177.584 -0.111 0.000 1.053 167 A CA 1.119 53.007 52.037 -0.248 0.000 0.755 167 A CB -0.523 18.383 19.000 -0.156 0.000 0.978 167 A HN 1.490 nan 8.150 nan 0.000 0.507 168 G N 1.011 109.802 108.800 -0.015 0.000 2.189 168 G HA2 -0.249 3.712 3.960 0.001 0.000 0.267 168 G HA3 -0.249 3.712 3.960 0.001 0.000 0.267 168 G C 0.042 175.080 174.900 0.230 0.000 0.975 168 G CA 0.456 45.612 45.100 0.094 0.000 0.644 168 G HN 0.780 nan 8.290 nan 0.000 0.537 169 W N 2.273 123.549 121.300 -0.039 0.000 2.181 169 W HA 0.572 5.233 4.660 0.001 0.000 0.335 169 W C 1.295 177.787 176.519 -0.047 0.000 1.310 169 W CA -0.628 56.690 57.345 -0.045 0.000 1.226 169 W CB 0.351 29.775 29.460 -0.061 0.000 1.155 169 W HN 0.543 nan 8.180 nan 0.000 0.565 170 S N 0.801 116.589 115.700 0.147 0.000 2.600 170 S HA 0.124 4.595 4.470 0.001 0.000 0.265 170 S C 1.150 175.768 174.600 0.030 0.000 1.325 170 S CA -0.098 58.141 58.200 0.063 0.000 1.002 170 S CB 1.138 64.348 63.200 0.017 0.000 0.921 170 S HN 0.382 nan 8.310 nan 0.000 0.554 171 S N 1.502 117.192 115.700 -0.017 0.000 2.372 171 S HA -0.182 4.289 4.470 0.001 0.000 0.227 171 S C 1.351 175.828 174.600 -0.206 0.000 1.044 171 S CA 1.880 59.994 58.200 -0.144 0.000 1.050 171 S CB -0.828 62.354 63.200 -0.031 0.000 0.901 171 S HN 0.833 nan 8.310 nan 0.000 0.447 172 D N 0.894 121.272 120.400 -0.037 0.000 2.104 172 D HA -0.102 4.538 4.640 0.001 0.000 0.194 172 D C 1.913 178.187 176.300 -0.043 0.000 0.994 172 D CA 1.178 55.188 54.000 0.017 0.000 0.830 172 D CB -0.303 40.509 40.800 0.019 0.000 0.959 172 D HN 0.439 nan 8.370 nan 0.000 0.452 173 K N 0.629 120.965 120.400 -0.106 0.000 2.026 173 K HA -0.104 4.217 4.320 0.001 0.000 0.208 173 K C 2.052 178.513 176.600 -0.230 0.000 1.048 173 K CA 1.422 57.571 56.287 -0.229 0.000 0.929 173 K CB -0.133 32.137 32.500 -0.382 0.000 0.713 173 K HN 0.029 nan 8.250 nan 0.000 0.439 174 A N 0.793 123.559 122.820 -0.090 0.000 1.908 174 A HA -0.223 4.097 4.320 0.001 0.000 0.218 174 A C 1.802 179.398 177.584 0.020 0.000 1.181 174 A CA 1.944 54.024 52.037 0.071 0.000 0.627 174 A CB -1.082 17.975 19.000 0.094 0.000 0.818 174 A HN 0.593 nan 8.150 nan 0.000 0.445 175 H N -0.788 118.313 119.070 0.052 0.000 2.387 175 H HA -0.048 4.508 4.556 0.000 0.000 0.299 175 H C 2.180 177.512 175.328 0.007 0.000 1.090 175 H CA 1.429 57.498 56.048 0.035 0.000 1.332 175 H CB 0.036 29.817 29.762 0.031 0.000 1.386 175 H HN 0.435 nan 8.280 nan 0.000 0.516 176 K N 0.304 120.751 120.400 0.078 0.000 2.025 176 K HA -0.104 4.217 4.320 0.001 0.000 0.207 176 K C 2.218 178.811 176.600 -0.011 0.000 1.049 176 K CA 1.137 57.430 56.287 0.011 0.000 0.933 176 K CB -0.071 32.400 32.500 -0.048 0.000 0.714 176 K HN 0.055 nan 8.250 nan 0.000 0.438 177 V N 2.061 121.939 119.914 -0.059 0.000 2.332 177 V HA -0.265 3.856 4.120 0.001 0.000 0.248 177 V C 2.237 178.363 176.094 0.053 0.000 1.055 177 V CA 1.660 63.937 62.300 -0.039 0.000 1.038 177 V CB -0.397 31.372 31.823 -0.090 0.000 0.651 177 V HN 0.294 nan 8.190 nan 0.000 0.450 178 L N -0.535 120.742 121.223 0.090 0.000 2.056 178 L HA -0.202 4.139 4.340 0.001 0.000 0.207 178 L C 2.572 179.487 176.870 0.074 0.000 1.078 178 L CA 1.850 56.750 54.840 0.100 0.000 0.749 178 L CB -0.577 41.561 42.059 0.131 0.000 0.901 178 L HN 0.292 nan 8.230 nan 0.000 0.433 179 K N 0.102 120.542 120.400 0.067 0.000 2.057 179 K HA -0.210 4.111 4.320 0.001 0.000 0.207 179 K C 2.012 178.639 176.600 0.046 0.000 1.049 179 K CA 1.496 57.812 56.287 0.048 0.000 0.931 179 K CB 0.075 32.599 32.500 0.040 0.000 0.714 179 K HN 0.333 nan 8.250 nan 0.000 0.440 180 Q N -0.236 119.591 119.800 0.046 0.000 2.425 180 Q HA 0.185 4.526 4.340 0.001 0.000 0.204 180 Q C -0.138 175.916 176.000 0.089 0.000 0.933 180 Q CA -0.065 55.771 55.803 0.055 0.000 0.939 180 Q CB 0.620 29.374 28.738 0.028 0.000 1.044 180 Q HN 0.262 nan 8.270 nan 0.000 0.513 181 A N 1.240 124.112 122.820 0.086 0.000 2.561 181 A HA -0.056 4.265 4.320 0.001 0.000 0.251 181 A C -0.386 177.289 177.584 0.151 0.000 1.062 181 A CA 0.003 52.107 52.037 0.112 0.000 0.761 181 A CB -0.319 18.733 19.000 0.087 0.000 0.986 181 A HN 0.285 nan 8.150 nan 0.000 0.510 182 F N 3.364 123.323 119.950 0.014 0.000 2.543 182 F HA 0.444 4.972 4.527 0.001 0.000 0.375 182 F C 1.128 176.935 175.800 0.012 0.000 1.075 182 F CA 1.231 59.237 58.000 0.011 0.000 1.225 182 F CB -0.123 38.882 39.000 0.009 0.000 1.099 182 F HN 1.389 nan 8.300 nan 0.000 0.561 183 G N 5.647 114.104 108.800 -0.572 0.000 2.660 183 G HA2 -0.193 3.768 3.960 0.001 0.000 0.215 183 G HA3 -0.193 3.768 3.960 0.001 0.000 0.215 183 G C 0.235 175.016 174.900 -0.198 0.000 1.345 183 G CA -0.047 44.779 45.100 -0.458 0.000 0.877 183 G HN 0.510 nan 8.290 nan 0.000 0.549 184 E N 0.377 120.492 120.200 -0.142 0.000 2.389 184 E HA 0.118 4.468 4.350 0.001 0.000 0.199 184 E C 0.909 177.483 176.600 -0.044 0.000 0.978 184 E CA 0.814 57.165 56.400 -0.081 0.000 0.912 184 E CB 0.263 29.919 29.700 -0.074 0.000 0.907 184 E HN 0.503 nan 8.360 nan 0.000 0.494 185 K N 1.075 121.452 120.400 -0.038 0.000 2.244 185 K HA 0.517 4.837 4.320 0.001 0.000 0.260 185 K C -0.157 176.446 176.600 0.004 0.000 0.951 185 K CA -0.424 55.855 56.287 -0.013 0.000 0.826 185 K CB 2.154 34.647 32.500 -0.011 0.000 1.108 185 K HN -0.110 nan 8.250 nan 0.000 0.433 186 I N 2.340 122.918 120.570 0.013 0.000 2.389 186 I HA 0.136 4.306 4.170 0.001 0.000 0.288 186 I C 0.379 176.508 176.117 0.020 0.000 0.999 186 I CA -0.749 60.567 61.300 0.027 0.000 1.129 186 I CB 2.014 40.035 38.000 0.036 0.000 1.288 186 I HN 0.614 nan 8.210 nan 0.000 0.444 187 T N 4.237 118.803 114.554 0.021 0.000 2.875 187 T HA 0.783 5.134 4.350 0.001 0.000 0.284 187 T C -0.388 174.313 174.700 0.001 0.000 0.995 187 T CA -0.730 61.375 62.100 0.009 0.000 1.060 187 T CB 1.586 70.458 68.868 0.006 0.000 0.967 187 T HN 0.475 nan 8.240 nan 0.000 0.476 188 M N 1.613 121.205 119.600 -0.013 0.000 2.550 188 M HA 0.418 4.899 4.480 0.001 0.000 0.292 188 M C -0.867 175.405 176.300 -0.048 0.000 1.221 188 M CA -0.771 54.509 55.300 -0.034 0.000 0.873 188 M CB 3.063 35.643 32.600 -0.032 0.000 1.727 188 M HN 0.598 nan 8.290 nan 0.000 0.459 189 T N 3.151 117.660 114.554 -0.074 0.000 2.779 189 T HA 0.656 5.006 4.350 0.001 0.000 0.280 189 T C -0.698 173.941 174.700 -0.103 0.000 0.987 189 T CA -0.520 61.533 62.100 -0.080 0.000 0.966 189 T CB 0.933 69.749 68.868 -0.086 0.000 0.933 189 T HN 0.298 nan 8.240 nan 0.000 0.442 190 I N 2.848 123.366 120.570 -0.086 0.000 2.509 190 I HA 0.462 4.632 4.170 0.001 0.000 0.293 190 I C 0.236 176.299 176.117 -0.091 0.000 1.020 190 I CA -1.000 60.243 61.300 -0.095 0.000 1.088 190 I CB 1.863 39.826 38.000 -0.060 0.000 1.267 190 I HN 0.515 nan 8.210 nan 0.000 0.430 191 R N 4.161 124.592 120.500 -0.115 0.000 2.229 191 R HA 0.281 4.621 4.340 0.001 0.000 0.332 191 R C -0.881 175.384 176.300 -0.058 0.000 0.989 191 R CA -0.609 55.437 56.100 -0.091 0.000 0.842 191 R CB 0.706 30.935 30.300 -0.118 0.000 1.119 191 R HN 0.458 nan 8.270 nan 0.000 0.456 192 D N 3.419 123.802 120.400 -0.028 0.000 2.458 192 D HA -0.047 4.594 4.640 0.001 0.000 0.243 192 D C 0.148 176.464 176.300 0.026 0.000 1.146 192 D CA 0.368 54.370 54.000 0.004 0.000 0.877 192 D CB 0.548 41.354 40.800 0.011 0.000 1.176 192 D HN 0.467 nan 8.370 nan 0.000 0.461 193 R N 3.023 123.562 120.500 0.065 0.000 1.748 193 R HA -0.192 4.149 4.340 0.001 0.000 0.182 193 R C -1.490 174.867 176.300 0.096 0.000 0.538 193 R CA -0.370 55.799 56.100 0.116 0.000 0.416 193 R CB -0.027 30.349 30.300 0.128 0.000 1.639 193 R HN 0.360 nan 8.270 nan 0.000 0.564 194 P HA -0.165 nan 4.420 nan 0.000 0.218 194 P C 0.397 177.608 177.300 -0.149 0.000 1.148 194 P CA 1.345 64.388 63.100 -0.095 0.000 0.822 194 P CB 0.082 31.657 31.700 -0.207 0.000 0.784 195 F N -0.603 119.409 119.950 0.104 0.000 2.765 195 F HA 0.130 4.658 4.527 0.001 0.000 0.302 195 F C 1.261 177.121 175.800 0.100 0.000 1.111 195 F CA -0.334 57.726 58.000 0.099 0.000 1.359 195 F CB -0.536 38.529 39.000 0.108 0.000 1.097 195 F HN -0.086 nan 8.300 nan 0.000 0.577 196 E N 2.158 122.492 120.200 0.224 0.000 2.384 196 E HA 0.183 4.534 4.350 0.001 0.000 0.266 196 E C -0.131 176.555 176.600 0.142 0.000 1.012 196 E CA -0.019 56.489 56.400 0.180 0.000 0.901 196 E CB 0.632 30.417 29.700 0.141 0.000 0.967 196 E HN 0.260 nan 8.360 nan 0.000 0.435 197 R N 2.302 122.883 120.500 0.135 0.000 2.795 197 R HA 0.400 4.741 4.340 0.001 0.000 0.275 197 R C -1.016 175.325 176.300 0.068 0.000 0.981 197 R CA -0.866 55.289 56.100 0.093 0.000 0.917 197 R CB 2.343 32.697 30.300 0.090 0.000 1.202 197 R HN 0.440 nan 8.270 nan 0.000 0.469 198 T N 2.533 117.114 114.554 0.045 0.000 2.797 198 T HA 0.528 4.879 4.350 0.001 0.000 0.279 198 T C -0.328 174.381 174.700 0.015 0.000 0.991 198 T CA -0.501 61.618 62.100 0.031 0.000 0.979 198 T CB 0.911 69.798 68.868 0.030 0.000 0.943 198 T HN 0.215 nan 8.240 nan 0.000 0.444 199 I N 2.795 123.367 120.570 0.004 0.000 2.498 199 I HA 0.353 4.523 4.170 0.001 0.000 0.290 199 I C -0.017 176.106 176.117 0.010 0.000 1.032 199 I CA -0.613 60.687 61.300 -0.001 0.000 1.073 199 I CB 2.303 40.284 38.000 -0.032 0.000 1.251 199 I HN 0.544 nan 8.210 nan 0.000 0.426 200 T N 7.318 121.889 114.554 0.028 0.000 2.779 200 T HA 0.682 5.033 4.350 0.001 0.000 0.280 200 T C -0.089 174.658 174.700 0.079 0.000 0.987 200 T CA -0.397 61.722 62.100 0.032 0.000 0.966 200 T CB 1.447 70.336 68.868 0.035 0.000 0.933 200 T HN 0.390 nan 8.240 nan 0.000 0.442 201 M N 1.977 121.612 119.600 0.058 0.000 2.690 201 M HA 0.499 4.980 4.480 0.001 0.000 0.302 201 M C -1.147 175.191 176.300 0.062 0.000 1.234 201 M CA -0.851 54.532 55.300 0.138 0.000 0.853 201 M CB 2.159 34.836 32.600 0.129 0.000 1.748 201 M HN 0.583 nan 8.290 nan 0.000 0.469 202 H N 0.321 119.412 119.070 0.035 0.000 2.529 202 H HA 0.404 4.960 4.556 0.001 0.000 0.348 202 H C -1.083 174.260 175.328 0.024 0.000 1.079 202 H CA -0.730 55.332 56.048 0.023 0.000 1.198 202 H CB 1.290 31.062 29.762 0.018 0.000 1.521 202 H HN 0.360 nan 8.280 nan 0.000 0.514 203 K N 2.291 122.741 120.400 0.083 0.000 2.382 203 K HA 0.048 4.369 4.320 0.001 0.000 0.275 203 K C 0.069 176.710 176.600 0.067 0.000 1.009 203 K CA -0.291 56.026 56.287 0.050 0.000 0.970 203 K CB 0.467 32.962 32.500 -0.008 0.000 0.934 203 K HN 0.702 nan 8.250 nan 0.000 0.479 204 D N 0.176 120.615 120.400 0.065 0.000 2.447 204 D HA -0.051 4.590 4.640 0.001 0.000 0.265 204 D C 0.854 177.180 176.300 0.043 0.000 1.250 204 D CA -0.402 53.634 54.000 0.060 0.000 1.046 204 D CB 0.291 41.131 40.800 0.067 0.000 1.095 204 D HN 0.369 nan 8.370 nan 0.000 0.555 205 S N -1.990 113.734 115.700 0.039 0.000 2.469 205 S HA -0.175 4.296 4.470 0.001 0.000 0.238 205 S C 1.625 176.242 174.600 0.029 0.000 0.998 205 S CA 1.288 59.505 58.200 0.027 0.000 0.957 205 S CB -1.292 61.922 63.200 0.024 0.000 0.764 205 S HN 0.722 nan 8.310 nan 0.000 0.514 206 T N -3.078 111.512 114.554 0.059 0.000 3.107 206 T HA 0.496 4.846 4.350 0.001 0.000 0.249 206 T C 1.473 176.164 174.700 -0.015 0.000 1.096 206 T CA 0.507 62.657 62.100 0.084 0.000 1.012 206 T CB -0.227 68.767 68.868 0.209 0.000 0.977 206 T HN 1.198 nan 8.240 nan 0.000 0.527 207 G N 0.894 109.659 108.800 -0.057 0.000 2.136 207 G HA2 -0.200 3.760 3.960 0.001 0.000 0.242 207 G HA3 -0.200 3.760 3.960 0.001 0.000 0.242 207 G C -0.267 174.449 174.900 -0.306 0.000 0.989 207 G CA 0.023 45.018 45.100 -0.176 0.000 0.682 207 G HN 0.765 nan 8.290 nan 0.000 0.522 208 H N -1.715 117.329 119.070 -0.043 0.000 2.499 208 H HA 0.590 5.146 4.556 0.001 0.000 0.340 208 H C 1.074 176.376 175.328 -0.043 0.000 1.148 208 H CA -0.237 55.769 56.048 -0.070 0.000 1.215 208 H CB 2.243 31.962 29.762 -0.072 0.000 1.529 208 H HN -0.019 nan 8.280 nan 0.000 0.510 209 V N 1.270 121.218 119.914 0.057 0.000 3.125 209 V HA 0.196 4.317 4.120 0.001 0.000 0.249 209 V C 1.173 177.348 176.094 0.135 0.000 1.113 209 V CA 1.195 63.551 62.300 0.094 0.000 1.106 209 V CB 0.211 32.106 31.823 0.121 0.000 0.768 209 V HN 1.162 nan 8.190 nan 0.000 0.468 210 G N 1.155 110.000 108.800 0.074 0.000 2.327 210 G HA2 -0.139 3.821 3.960 0.001 0.000 0.159 210 G HA3 -0.139 3.821 3.960 0.001 0.000 0.159 210 G C -0.350 174.667 174.900 0.195 0.000 1.056 210 G CA -0.102 45.053 45.100 0.092 0.000 0.751 210 G HN 0.678 nan 8.290 nan 0.000 0.488 211 F N -1.052 118.932 119.950 0.057 0.000 2.626 211 F HA 0.879 5.406 4.527 0.001 0.000 0.311 211 F C -0.608 175.249 175.800 0.096 0.000 1.088 211 F CA -2.332 55.708 58.000 0.067 0.000 0.949 211 F CB 1.084 40.130 39.000 0.076 0.000 1.322 211 F HN -0.016 nan 8.300 nan 0.000 0.461 212 I N 2.631 123.379 120.570 0.297 0.000 2.428 212 I HA 0.451 4.621 4.170 0.001 0.000 0.296 212 I C -1.098 175.265 176.117 0.411 0.000 0.985 212 I CA -0.699 60.730 61.300 0.216 0.000 1.260 212 I CB 1.292 39.368 38.000 0.126 0.000 1.389 212 I HN 0.732 nan 8.210 nan 0.000 0.484 213 F N 5.781 125.814 119.950 0.139 0.000 2.569 213 F HA 0.573 5.101 4.527 0.002 0.000 0.312 213 F C -0.614 175.237 175.800 0.086 0.000 1.109 213 F CA -0.707 57.399 58.000 0.177 0.000 0.919 213 F CB 1.583 40.712 39.000 0.215 0.000 1.211 213 F HN 0.443 nan 8.300 nan 0.000 0.446 214 K N 4.358 124.488 120.400 -0.450 0.000 2.550 214 K HA 0.329 4.650 4.320 0.001 0.000 0.252 214 K C -0.814 175.533 176.600 -0.423 0.000 0.943 214 K CA -0.586 55.529 56.287 -0.288 0.000 0.806 214 K CB 1.081 33.507 32.500 -0.123 0.000 1.289 214 K HN 0.692 nan 8.250 nan 0.000 0.435 215 N N 2.613 121.153 118.700 -0.265 0.000 2.714 215 N HA -0.223 4.518 4.740 0.001 0.000 0.252 215 N C 0.460 175.796 175.510 -0.292 0.000 1.014 215 N CA 1.702 54.632 53.050 -0.200 0.000 0.735 215 N CB -1.224 37.185 38.487 -0.129 0.000 0.924 215 N HN 1.107 nan 8.380 nan 0.000 0.540 216 G N -1.219 107.300 108.800 -0.468 0.000 2.184 216 G HA2 -0.368 3.593 3.960 0.001 0.000 0.264 216 G HA3 -0.368 3.593 3.960 0.001 0.000 0.264 216 G C 0.009 174.615 174.900 -0.489 0.000 0.975 216 G CA 0.967 45.885 45.100 -0.303 0.000 0.642 216 G HN 0.697 nan 8.290 nan 0.000 0.536 217 K N 0.159 120.061 120.400 -0.831 0.000 2.270 217 K HA 0.691 5.012 4.320 0.001 0.000 0.255 217 K C 0.264 176.647 176.600 -0.363 0.000 0.936 217 K CA -1.191 54.855 56.287 -0.402 0.000 0.809 217 K CB 0.967 33.328 32.500 -0.232 0.000 1.131 217 K HN 0.120 nan 8.250 nan 0.000 0.427 218 I N 3.826 124.413 120.570 0.029 0.000 2.517 218 I HA -0.013 4.157 4.170 0.001 0.000 0.285 218 I C 1.304 177.462 176.117 0.069 0.000 1.106 218 I CA 0.206 61.605 61.300 0.165 0.000 1.402 218 I CB 1.201 39.205 38.000 0.008 0.000 1.399 218 I HN 0.843 nan 8.210 nan 0.000 0.535 219 T N 0.013 114.629 114.554 0.104 0.000 2.969 219 T HA 0.168 4.518 4.350 0.001 0.000 0.250 219 T C 0.552 175.289 174.700 0.062 0.000 1.021 219 T CA -0.225 61.903 62.100 0.046 0.000 1.003 219 T CB 0.494 69.369 68.868 0.011 0.000 1.040 219 T HN 0.465 nan 8.240 nan 0.000 0.492 220 S N 0.232 115.999 115.700 0.111 0.000 2.537 220 S HA 0.651 5.121 4.470 0.001 0.000 0.270 220 S C -1.954 172.727 174.600 0.135 0.000 1.142 220 S CA -0.878 57.377 58.200 0.091 0.000 0.870 220 S CB 1.064 64.305 63.200 0.070 0.000 1.112 220 S HN 0.256 nan 8.310 nan 0.000 0.466 221 I N 3.716 124.342 120.570 0.093 0.000 2.377 221 I HA 0.409 4.580 4.170 0.001 0.000 0.293 221 I C -0.054 176.109 176.117 0.077 0.000 0.987 221 I CA -0.776 60.588 61.300 0.108 0.000 1.185 221 I CB 1.381 39.419 38.000 0.063 0.000 1.341 221 I HN 0.370 nan 8.210 nan 0.000 0.455 222 V N 6.176 126.140 119.914 0.084 0.000 2.530 222 V HA 0.142 4.262 4.120 0.001 0.000 0.282 222 V C 0.873 176.986 176.094 0.032 0.000 1.048 222 V CA -0.826 61.498 62.300 0.040 0.000 0.997 222 V CB 0.819 32.651 31.823 0.014 0.000 0.987 222 V HN 0.683 nan 8.190 nan 0.000 0.477 223 K N 3.846 124.256 120.400 0.016 0.000 2.524 223 K HA -0.070 4.251 4.320 0.001 0.000 0.279 223 K C 0.405 177.012 176.600 0.012 0.000 0.993 223 K CA 0.563 56.858 56.287 0.012 0.000 1.030 223 K CB 0.011 32.514 32.500 0.004 0.000 0.891 223 K HN 0.894 nan 8.250 nan 0.000 0.488 224 D N 0.848 121.256 120.400 0.014 0.000 3.012 224 D HA -0.166 4.474 4.640 0.001 0.000 0.222 224 D C -0.248 176.065 176.300 0.022 0.000 1.167 224 D CA 1.443 55.452 54.000 0.014 0.000 0.854 224 D CB -1.354 39.450 40.800 0.008 0.000 1.107 224 D HN 0.614 nan 8.370 nan 0.000 0.421 225 S N -1.784 113.936 115.700 0.033 0.000 2.722 225 S HA 0.521 4.992 4.470 0.001 0.000 0.292 225 S C 1.269 175.905 174.600 0.060 0.000 1.135 225 S CA 0.131 58.362 58.200 0.051 0.000 1.003 225 S CB 2.445 65.684 63.200 0.067 0.000 1.067 225 S HN -0.022 nan 8.310 nan 0.000 0.546 226 S N 0.576 116.324 115.700 0.079 0.000 2.382 226 S HA -0.100 4.370 4.470 0.001 0.000 0.228 226 S C 2.048 176.705 174.600 0.096 0.000 1.027 226 S CA 1.395 59.650 58.200 0.091 0.000 0.991 226 S CB -1.242 62.036 63.200 0.131 0.000 0.823 226 S HN 0.949 nan 8.310 nan 0.000 0.469 227 A N 1.277 124.171 122.820 0.125 0.000 1.908 227 A HA 0.128 4.449 4.320 0.001 0.000 0.218 227 A C 2.454 180.077 177.584 0.064 0.000 1.181 227 A CA 1.940 54.050 52.037 0.121 0.000 0.627 227 A CB -1.372 17.762 19.000 0.222 0.000 0.818 227 A HN 0.731 nan 8.150 nan 0.000 0.445 228 A N -0.464 122.392 122.820 0.061 0.000 1.877 228 A HA -0.163 4.158 4.320 0.001 0.000 0.216 228 A C 2.257 179.855 177.584 0.022 0.000 1.186 228 A CA 1.759 53.817 52.037 0.035 0.000 0.620 228 A CB -0.511 18.509 19.000 0.033 0.000 0.822 228 A HN 0.540 nan 8.150 nan 0.000 0.443 229 R N -0.229 120.288 120.500 0.027 0.000 2.096 229 R HA -0.091 4.250 4.340 0.001 0.000 0.235 229 R C 1.122 177.431 176.300 0.014 0.000 1.127 229 R CA 1.625 57.735 56.100 0.016 0.000 0.968 229 R CB -0.202 30.107 30.300 0.015 0.000 0.861 229 R HN 0.536 nan 8.270 nan 0.000 0.440 230 N N -0.506 118.208 118.700 0.023 0.000 2.336 230 N HA 0.023 4.764 4.740 0.001 0.000 0.189 230 N C 0.215 175.723 175.510 -0.004 0.000 1.113 230 N CA 0.906 53.966 53.050 0.017 0.000 0.858 230 N CB 1.136 39.644 38.487 0.035 0.000 0.970 230 N HN 0.444 nan 8.380 nan 0.000 0.471 231 G N 1.740 110.534 108.800 -0.010 0.000 2.225 231 G HA2 -0.267 3.694 3.960 0.001 0.000 0.264 231 G HA3 -0.267 3.694 3.960 0.001 0.000 0.264 231 G C -0.067 174.791 174.900 -0.069 0.000 1.060 231 G CA -0.110 44.971 45.100 -0.031 0.000 0.833 231 G HN 0.304 nan 8.290 nan 0.000 0.498 232 L N 0.052 121.231 121.223 -0.074 0.000 2.490 232 L HA 0.585 4.926 4.340 0.001 0.000 0.274 232 L C 0.600 177.366 176.870 -0.174 0.000 1.201 232 L CA 0.087 54.840 54.840 -0.143 0.000 0.869 232 L CB 0.480 42.453 42.059 -0.144 0.000 1.123 232 L HN 0.230 nan 8.230 nan 0.000 0.484 233 L N 4.025 125.067 121.223 -0.302 0.000 2.331 233 L HA 0.527 4.868 4.340 0.001 0.000 0.275 233 L C 0.679 177.416 176.870 -0.223 0.000 1.022 233 L CA -0.813 53.845 54.840 -0.302 0.000 0.812 233 L CB 1.683 43.442 42.059 -0.500 0.000 1.257 233 L HN 0.776 nan 8.230 nan 0.000 0.435 234 T N -2.067 112.447 114.554 -0.067 0.000 2.770 234 T HA 0.218 4.569 4.350 0.001 0.000 0.281 234 T C 0.347 175.123 174.700 0.127 0.000 0.981 234 T CA -0.500 61.611 62.100 0.018 0.000 0.955 234 T CB 0.741 69.618 68.868 0.016 0.000 1.060 234 T HN 0.602 nan 8.240 nan 0.000 0.531 235 E N -0.528 119.709 120.200 0.062 0.000 2.440 235 E HA -0.180 4.171 4.350 0.001 0.000 0.246 235 E C -0.905 175.692 176.600 -0.005 0.000 1.165 235 E CA 0.934 57.336 56.400 0.003 0.000 0.726 235 E CB -2.149 27.520 29.700 -0.052 0.000 1.271 235 E HN 0.763 nan 8.360 nan 0.000 0.397 236 H N -0.713 118.306 119.070 -0.085 0.000 2.572 236 H HA 0.516 5.073 4.556 0.001 0.000 0.359 236 H C 0.113 175.434 175.328 -0.012 0.000 1.134 236 H CA -0.800 55.212 56.048 -0.061 0.000 1.187 236 H CB 1.176 30.899 29.762 -0.065 0.000 1.597 236 H HN 0.074 nan 8.280 nan 0.000 0.524 237 N N 1.479 120.236 118.700 0.096 0.000 2.524 237 N HA 0.338 5.079 4.740 0.001 0.000 0.283 237 N C -0.505 175.100 175.510 0.159 0.000 1.142 237 N CA -0.509 52.608 53.050 0.111 0.000 0.984 237 N CB 1.475 40.004 38.487 0.070 0.000 1.155 237 N HN 0.350 nan 8.380 nan 0.000 0.467 238 I N 1.362 122.048 120.570 0.193 0.000 2.342 238 I HA 0.119 4.289 4.170 0.001 0.000 0.291 238 I C 0.391 176.555 176.117 0.079 0.000 1.010 238 I CA -0.509 60.870 61.300 0.131 0.000 1.308 238 I CB 0.827 38.894 38.000 0.111 0.000 1.400 238 I HN 0.750 nan 8.210 nan 0.000 0.488 239 C N 3.989 123.340 119.300 0.086 0.000 2.520 239 C HA 0.169 4.630 4.460 0.001 0.000 0.291 239 C C 0.879 175.905 174.990 0.060 0.000 1.364 239 C CA 0.124 59.194 59.018 0.087 0.000 1.781 239 C CB -0.563 27.283 27.740 0.176 0.000 2.171 239 C HN 0.720 nan 8.230 nan 0.000 0.516 240 E N -0.585 119.649 120.200 0.055 0.000 2.340 240 E HA 0.638 4.988 4.350 0.001 0.000 0.273 240 E C -1.359 175.252 176.600 0.019 0.000 0.891 240 E CA -0.167 56.255 56.400 0.036 0.000 0.757 240 E CB 1.894 31.619 29.700 0.043 0.000 1.231 240 E HN 0.215 nan 8.360 nan 0.000 0.439 241 I N 2.659 123.233 120.570 0.005 0.000 2.418 241 I HA 0.274 4.444 4.170 0.001 0.000 0.287 241 I C -0.536 175.578 176.117 -0.005 0.000 1.008 241 I CA -0.776 60.522 61.300 -0.004 0.000 1.104 241 I CB 1.320 39.308 38.000 -0.020 0.000 1.264 241 I HN 0.480 nan 8.210 nan 0.000 0.438 242 N N 5.097 123.794 118.700 -0.005 0.000 2.716 242 N HA -0.212 4.529 4.740 0.001 0.000 0.250 242 N C 0.933 176.443 175.510 0.000 0.000 1.033 242 N CA 1.429 54.474 53.050 -0.008 0.000 0.727 242 N CB -0.968 37.509 38.487 -0.017 0.000 0.950 242 N HN 1.162 nan 8.380 nan 0.000 0.541 243 G N -1.165 107.641 108.800 0.009 0.000 2.205 243 G HA2 -0.384 3.577 3.960 0.001 0.000 0.261 243 G HA3 -0.384 3.577 3.960 0.001 0.000 0.261 243 G C -0.088 174.822 174.900 0.017 0.000 0.980 243 G CA 0.635 45.745 45.100 0.015 0.000 0.632 243 G HN 0.712 nan 8.290 nan 0.000 0.533 244 Q N 0.601 120.407 119.800 0.011 0.000 2.296 244 Q HA 0.471 4.812 4.340 0.001 0.000 0.257 244 Q C 0.368 176.377 176.000 0.016 0.000 0.942 244 Q CA -0.709 55.100 55.803 0.011 0.000 0.939 244 Q CB 0.411 29.150 28.738 0.001 0.000 1.198 244 Q HN 0.330 nan 8.270 nan 0.000 0.429 245 N N 2.810 121.524 118.700 0.023 0.000 2.447 245 N HA -0.050 4.691 4.740 0.001 0.000 0.263 245 N C 0.044 175.563 175.510 0.015 0.000 1.226 245 N CA 0.294 53.361 53.050 0.029 0.000 0.906 245 N CB 1.104 39.614 38.487 0.038 0.000 1.060 245 N HN 0.469 nan 8.380 nan 0.000 0.468 246 V N 1.585 121.505 119.914 0.009 0.000 3.432 246 V HA 0.380 4.500 4.120 0.001 0.000 0.298 246 V C 0.708 176.796 176.094 -0.010 0.000 1.464 246 V CA -0.502 61.799 62.300 0.002 0.000 1.046 246 V CB -0.314 31.506 31.823 -0.004 0.000 0.887 246 V HN 0.451 nan 8.190 nan 0.000 0.441 247 I N 3.155 123.700 120.570 -0.042 0.000 2.683 247 I HA 0.393 4.563 4.170 0.001 0.000 0.286 247 I C 1.625 177.702 176.117 -0.066 0.000 1.175 247 I CA 1.950 63.176 61.300 -0.123 0.000 1.429 247 I CB -0.081 37.804 38.000 -0.192 0.000 1.371 247 I HN 0.579 nan 8.210 nan 0.000 0.569 248 G N 5.592 114.350 108.800 -0.070 0.000 2.199 248 G HA2 -0.228 3.733 3.960 0.001 0.000 0.254 248 G HA3 -0.228 3.733 3.960 0.001 0.000 0.254 248 G C 0.308 175.207 174.900 -0.000 0.000 0.982 248 G CA -0.329 44.755 45.100 -0.027 0.000 0.632 248 G HN 0.470 nan 8.290 nan 0.000 0.529 249 L N 0.217 121.446 121.223 0.010 0.000 2.436 249 L HA 0.471 4.812 4.340 0.001 0.000 0.265 249 L C 1.037 177.935 176.870 0.046 0.000 1.168 249 L CA -0.664 54.192 54.840 0.026 0.000 0.815 249 L CB 0.620 42.694 42.059 0.025 0.000 1.109 249 L HN 0.021 nan 8.230 nan 0.000 0.462 250 K N 0.786 121.212 120.400 0.043 0.000 2.319 250 K HA -0.005 4.315 4.320 0.001 0.000 0.265 250 K C 0.655 177.312 176.600 0.096 0.000 1.000 250 K CA -0.251 56.071 56.287 0.057 0.000 0.943 250 K CB 0.493 33.016 32.500 0.039 0.000 0.950 250 K HN 0.403 nan 8.250 nan 0.000 0.485 251 D N 0.266 120.747 120.400 0.135 0.000 2.133 251 D HA -0.192 4.449 4.640 0.001 0.000 0.195 251 D C 1.669 178.041 176.300 0.119 0.000 0.997 251 D CA 1.926 56.057 54.000 0.220 0.000 0.840 251 D CB -0.252 40.685 40.800 0.228 0.000 0.947 251 D HN 0.599 nan 8.370 nan 0.000 0.452 252 S N 0.305 116.048 115.700 0.072 0.000 2.382 252 S HA -0.207 4.263 4.470 0.001 0.000 0.228 252 S C 1.907 176.516 174.600 0.016 0.000 1.027 252 S CA 0.883 59.104 58.200 0.036 0.000 0.991 252 S CB -0.478 62.738 63.200 0.026 0.000 0.823 252 S HN 0.328 nan 8.310 nan 0.000 0.469 253 Q N 0.778 120.590 119.800 0.020 0.000 2.119 253 Q HA 0.084 4.424 4.340 0.001 0.000 0.201 253 Q C 2.264 178.257 176.000 -0.011 0.000 0.972 253 Q CA 1.459 57.265 55.803 0.005 0.000 0.847 253 Q CB -0.459 28.286 28.738 0.012 0.000 0.903 253 Q HN 0.600 nan 8.270 nan 0.000 0.433 254 I N 0.783 121.347 120.570 -0.009 0.000 2.226 254 I HA -0.287 3.884 4.170 0.001 0.000 0.245 254 I C 2.460 178.515 176.117 -0.103 0.000 1.100 254 I CA 0.956 62.215 61.300 -0.068 0.000 1.374 254 I CB -0.436 37.498 38.000 -0.110 0.000 1.057 254 I HN 0.161 nan 8.210 nan 0.000 0.413 255 A N 0.671 123.443 122.820 -0.080 0.000 1.908 255 A HA -0.266 4.055 4.320 0.001 0.000 0.218 255 A C 1.952 179.490 177.584 -0.075 0.000 1.181 255 A CA 2.249 54.233 52.037 -0.088 0.000 0.627 255 A CB -0.653 18.318 19.000 -0.048 0.000 0.818 255 A HN 0.373 nan 8.150 nan 0.000 0.445 256 D N -0.093 120.277 120.400 -0.050 0.000 2.117 256 D HA -0.116 4.525 4.640 0.001 0.000 0.197 256 D C 1.854 178.124 176.300 -0.050 0.000 0.987 256 D CA 1.167 55.141 54.000 -0.044 0.000 0.829 256 D CB -0.369 40.415 40.800 -0.028 0.000 0.961 256 D HN 0.536 nan 8.370 nan 0.000 0.460 257 I N 0.565 121.105 120.570 -0.050 0.000 2.179 257 I HA -0.235 3.935 4.170 0.001 0.000 0.242 257 I C 2.461 178.541 176.117 -0.061 0.000 1.088 257 I CA 0.647 61.918 61.300 -0.049 0.000 1.357 257 I CB -0.107 37.867 38.000 -0.044 0.000 1.051 257 I HN -0.033 nan 8.210 nan 0.000 0.409 258 L N 0.359 121.532 121.223 -0.082 0.000 2.079 258 L HA -0.246 4.095 4.340 0.001 0.000 0.210 258 L C 2.758 179.572 176.870 -0.094 0.000 1.081 258 L CA 1.832 56.616 54.840 -0.093 0.000 0.752 258 L CB -0.605 41.375 42.059 -0.132 0.000 0.896 258 L HN 0.401 nan 8.230 nan 0.000 0.433 259 S N -1.599 114.044 115.700 -0.095 0.000 2.447 259 S HA -0.121 4.349 4.470 0.001 0.000 0.233 259 S C 1.536 176.093 174.600 -0.072 0.000 1.006 259 S CA 1.226 59.369 58.200 -0.094 0.000 0.957 259 S CB -0.555 62.593 63.200 -0.087 0.000 0.773 259 S HN 0.552 nan 8.310 nan 0.000 0.507 260 T N -2.171 112.347 114.554 -0.059 0.000 3.174 260 T HA 0.391 4.741 4.350 0.001 0.000 0.269 260 T C 0.926 175.601 174.700 -0.043 0.000 1.017 260 T CA -0.188 61.885 62.100 -0.046 0.000 0.899 260 T CB 0.240 69.086 68.868 -0.036 0.000 1.077 260 T HN 0.204 nan 8.240 nan 0.000 0.552 261 S N 1.098 116.768 115.700 -0.050 0.000 2.575 261 S HA 0.544 5.015 4.470 0.001 0.000 0.215 261 S C 1.350 175.921 174.600 -0.049 0.000 0.966 261 S CA 0.226 58.398 58.200 -0.046 0.000 0.911 261 S CB -0.348 62.823 63.200 -0.048 0.000 0.780 261 S HN 1.132 nan 8.310 nan 0.000 0.514 262 G N 1.449 110.219 108.800 -0.049 0.000 2.725 262 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 262 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 262 G C 0.702 175.567 174.900 -0.058 0.000 1.357 262 G CA 0.041 45.112 45.100 -0.048 0.000 0.866 262 G HN 0.474 nan 8.290 nan 0.000 0.548 263 T N -2.991 111.530 114.554 -0.055 0.000 2.985 263 T HA 0.290 4.640 4.350 0.001 0.000 0.266 263 T C 1.137 175.764 174.700 -0.122 0.000 1.076 263 T CA 1.656 63.724 62.100 -0.054 0.000 1.135 263 T CB 0.049 68.910 68.868 -0.013 0.000 0.890 263 T HN 1.333 nan 8.240 nan 0.000 0.480 264 V N 2.649 122.455 119.914 -0.179 0.000 2.364 264 V HA 0.515 4.635 4.120 0.001 0.000 0.272 264 V C -0.362 175.623 176.094 -0.181 0.000 1.036 264 V CA -0.900 61.205 62.300 -0.326 0.000 0.880 264 V CB 1.303 32.927 31.823 -0.332 0.000 0.991 264 V HN 0.252 nan 8.190 nan 0.000 0.460 265 V N 4.162 123.985 119.914 -0.152 0.000 2.378 265 V HA 0.405 4.526 4.120 0.001 0.000 0.288 265 V C 0.252 176.321 176.094 -0.042 0.000 1.016 265 V CA -0.258 62.003 62.300 -0.065 0.000 0.840 265 V CB 1.899 33.711 31.823 -0.018 0.000 0.994 265 V HN 0.898 nan 8.190 nan 0.000 0.431 266 T N 7.026 121.561 114.554 -0.031 0.000 2.756 266 T HA 0.631 4.981 4.350 0.001 0.000 0.290 266 T C -0.178 174.522 174.700 -0.000 0.000 0.985 266 T CA -0.102 61.990 62.100 -0.013 0.000 0.955 266 T CB 0.508 69.368 68.868 -0.014 0.000 0.930 266 T HN 0.640 nan 8.240 nan 0.000 0.451 267 I N 1.068 121.640 120.570 0.004 0.000 2.530 267 I HA 0.766 4.937 4.170 0.001 0.000 0.297 267 I C 0.137 176.263 176.117 0.015 0.000 1.011 267 I CA -0.942 60.361 61.300 0.005 0.000 1.107 267 I CB 2.158 40.151 38.000 -0.012 0.000 1.285 267 I HN 0.493 nan 8.210 nan 0.000 0.436 268 T N 4.976 119.551 114.554 0.035 0.000 2.829 268 T HA 0.755 5.105 4.350 0.001 0.000 0.282 268 T C -0.183 174.568 174.700 0.084 0.000 0.990 268 T CA -0.593 61.544 62.100 0.062 0.000 1.028 268 T CB 1.366 70.280 68.868 0.077 0.000 0.951 268 T HN 0.737 nan 8.240 nan 0.000 0.460 269 I N 0.472 121.108 120.570 0.109 0.000 3.145 269 I HA 0.869 5.040 4.170 0.001 0.000 0.313 269 I C -0.925 175.330 176.117 0.229 0.000 1.122 269 I CA -1.929 59.465 61.300 0.157 0.000 0.987 269 I CB 2.537 40.608 38.000 0.118 0.000 1.236 269 I HN 0.937 nan 8.210 nan 0.000 0.453 270 M N 1.067 120.816 119.600 0.248 0.000 2.534 270 M HA 0.660 5.141 4.480 0.001 0.000 0.280 270 M C -3.098 173.085 176.300 -0.195 0.000 1.217 270 M CA -1.710 53.691 55.300 0.168 0.000 0.893 270 M CB 1.847 34.574 32.600 0.213 0.000 1.730 270 M HN 0.160 nan 8.290 nan 0.000 0.483 271 P HA 0.138 nan 4.420 nan 0.000 0.266 271 P C 0.154 177.098 177.300 -0.594 0.000 1.195 271 P CA 0.182 62.620 63.100 -1.102 0.000 0.768 271 P CB 0.655 31.627 31.700 -1.213 0.000 0.838 272 A N 3.216 125.743 122.820 -0.489 0.000 1.969 272 A HA -0.014 4.307 4.320 0.001 0.000 0.218 272 A C 0.520 178.048 177.584 -0.094 0.000 1.169 272 A CA 0.697 52.623 52.037 -0.185 0.000 0.635 272 A CB -1.282 17.636 19.000 -0.136 0.000 0.810 272 A HN 0.532 nan 8.150 nan 0.000 0.445 273 F N 0.000 119.791 119.950 -0.265 0.000 2.286 273 F HA 0.000 4.527 4.527 0.000 0.000 0.279 273 F CA 0.000 57.848 58.000 -0.254 0.000 1.383 273 F CB 0.000 38.776 39.000 -0.373 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574