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 1zhg_1_B DATA FIRST_RESID 91 DATA SEQUENCE DIKKILPHRY PFLLVDKVIY MQPNKTIIGL KQVSTNEPFF NGHFPQKQIM DATA SEQUENCE PGVLQIEALA QLAGILCLKS XXXXXNNLFL FAGVDGVRWK KPVLPGDTLT DATA SEQUENCE MQANLISFKS SLGIAKLSGV GYVNGKVVIN ISEMTFALS 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 91 D HA 0.000 nan 4.640 nan 0.000 0.175 91 D C 0.000 176.309 176.300 0.014 0.000 2.045 91 D CA 0.000 54.008 54.000 0.013 0.000 0.868 91 D CB 0.000 40.810 40.800 0.016 0.000 0.688 92 I N -0.690 119.887 120.570 0.012 0.000 3.597 92 I HA 0.476 4.652 4.170 0.009 0.000 0.323 92 I C 1.090 177.217 176.117 0.017 0.000 1.535 92 I CA -0.556 60.752 61.300 0.014 0.000 1.028 92 I CB 1.159 39.164 38.000 0.008 0.000 1.354 92 I HN 0.645 nan 8.210 nan 0.000 0.544 93 K N 1.111 121.523 120.400 0.019 0.000 2.533 93 K HA 0.810 5.136 4.320 0.009 0.000 0.207 93 K C 0.584 177.215 176.600 0.052 0.000 1.052 93 K CA 0.179 56.481 56.287 0.025 0.000 1.030 93 K CB 0.061 32.563 32.500 0.004 0.000 1.522 93 K HN 0.267 nan 8.250 nan 0.000 0.543 94 K N 0.317 120.756 120.400 0.065 0.000 2.464 94 K HA 0.343 4.668 4.320 0.009 0.000 0.206 94 K C 1.330 177.983 176.600 0.090 0.000 1.186 94 K CA 0.679 57.024 56.287 0.096 0.000 0.990 94 K CB -0.081 32.461 32.500 0.071 0.000 1.003 94 K HN 0.577 nan 8.250 nan 0.000 0.562 95 I N 1.356 121.966 120.570 0.066 0.000 3.444 95 I HA 0.157 4.332 4.170 0.009 0.000 0.287 95 I C 0.028 176.191 176.117 0.077 0.000 1.302 95 I CA 0.194 61.529 61.300 0.058 0.000 1.368 95 I CB 0.374 38.398 38.000 0.041 0.000 1.048 95 I HN 0.206 nan 8.210 nan 0.000 0.487 96 L N 2.673 123.956 121.223 0.099 0.000 2.282 96 L HA 0.566 4.911 4.340 0.009 0.000 0.288 96 L C -2.587 174.417 176.870 0.222 0.000 1.033 96 L CA -1.680 53.233 54.840 0.121 0.000 0.807 96 L CB 0.947 43.048 42.059 0.070 0.000 1.209 96 L HN -0.108 nan 8.230 nan 0.000 0.423 97 P HA 0.375 nan 4.420 nan 0.000 0.278 97 P C -1.456 176.047 177.300 0.338 0.000 1.238 97 P CA 0.243 63.472 63.100 0.215 0.000 0.794 97 P CB 0.630 32.422 31.700 0.155 0.000 0.955 98 H N 1.113 120.237 119.070 0.089 0.000 3.184 98 H HA 0.226 4.788 4.556 0.009 0.000 0.317 98 H C 0.046 175.426 175.328 0.087 0.000 1.065 98 H CA -0.700 55.416 56.048 0.114 0.000 1.462 98 H CB 0.595 30.435 29.762 0.129 0.000 2.037 98 H HN 0.265 nan 8.280 nan 0.000 0.431 99 R N 1.129 121.704 120.500 0.125 0.000 2.115 99 R HA -0.080 4.266 4.340 0.009 0.000 0.226 99 R C 0.101 176.434 176.300 0.054 0.000 1.100 99 R CA 0.456 56.584 56.100 0.046 0.000 0.980 99 R CB -0.237 30.118 30.300 0.092 0.000 0.875 99 R HN 0.408 nan 8.270 nan 0.000 0.445 100 Y N 4.875 125.224 120.300 0.081 0.000 2.544 100 Y HA 0.014 4.570 4.550 0.011 0.000 0.330 100 Y C -1.266 174.666 175.900 0.053 0.000 1.136 100 Y CA -2.503 55.643 58.100 0.076 0.000 1.417 100 Y CB 0.769 39.313 38.460 0.140 0.000 1.229 100 Y HN -0.087 nan 8.280 nan 0.000 0.532 101 P HA -0.235 nan 4.420 nan 0.000 0.216 101 P C -0.430 176.524 177.300 -0.577 0.000 1.154 101 P CA 1.592 64.210 63.100 -0.803 0.000 0.865 101 P CB -0.047 30.891 31.700 -1.269 0.000 0.789 102 F N -0.757 119.151 119.950 -0.070 0.000 2.422 102 F HA 0.392 4.924 4.527 0.008 0.000 0.333 102 F C 0.791 176.707 175.800 0.193 0.000 1.095 102 F CA -1.667 56.420 58.000 0.145 0.000 1.038 102 F CB 0.578 39.669 39.000 0.151 0.000 1.156 102 F HN -0.285 nan 8.300 nan 0.000 0.483 103 L N 4.286 125.636 121.223 0.211 0.000 2.369 103 L HA 0.243 4.589 4.340 0.009 0.000 0.279 103 L C -0.133 176.807 176.870 0.116 0.000 1.108 103 L CA 0.344 55.169 54.840 -0.026 0.000 0.852 103 L CB 0.138 42.149 42.059 -0.079 0.000 1.169 103 L HN 0.677 nan 8.230 nan 0.000 0.452 104 L N 6.217 127.504 121.223 0.108 0.000 2.783 104 L HA 0.262 4.607 4.340 0.009 0.000 0.236 104 L C -0.540 176.366 176.870 0.060 0.000 1.225 104 L CA -0.230 54.682 54.840 0.120 0.000 1.026 104 L CB -0.082 42.047 42.059 0.116 0.000 1.314 104 L HN 0.374 nan 8.230 nan 0.000 0.489 105 V N -0.824 119.110 119.914 0.033 0.000 2.419 105 V HA 0.173 4.298 4.120 0.009 0.000 0.287 105 V C 0.271 176.378 176.094 0.021 0.000 1.017 105 V CA -0.577 61.735 62.300 0.020 0.000 0.844 105 V CB 1.688 33.509 31.823 -0.004 0.000 1.011 105 V HN 0.121 nan 8.190 nan 0.000 0.429 106 D N 3.337 123.753 120.400 0.028 0.000 2.144 106 D HA -0.042 4.604 4.640 0.009 0.000 0.200 106 D C 0.742 177.053 176.300 0.019 0.000 0.978 106 D CA 1.338 55.352 54.000 0.024 0.000 0.833 106 D CB 0.372 41.186 40.800 0.023 0.000 0.961 106 D HN 0.758 nan 8.370 nan 0.000 0.470 107 K N -1.528 118.883 120.400 0.019 0.000 2.598 107 K HA 0.392 4.717 4.320 0.009 0.000 0.271 107 K C -1.512 175.099 176.600 0.018 0.000 0.947 107 K CA -0.762 55.535 56.287 0.016 0.000 0.854 107 K CB 1.519 34.030 32.500 0.018 0.000 1.401 107 K HN -0.291 nan 8.250 nan 0.000 0.415 108 V N 3.438 123.359 119.914 0.012 0.000 2.406 108 V HA 0.185 4.310 4.120 0.009 0.000 0.272 108 V C 0.768 176.882 176.094 0.033 0.000 1.043 108 V CA -0.418 61.891 62.300 0.013 0.000 0.915 108 V CB 0.504 32.320 31.823 -0.011 0.000 0.988 108 V HN 0.794 nan 8.190 nan 0.000 0.466 109 I N 2.254 122.861 120.570 0.062 0.000 4.018 109 I HA 0.471 4.646 4.170 0.009 0.000 0.337 109 I C -0.155 176.066 176.117 0.174 0.000 1.327 109 I CA 0.060 61.411 61.300 0.085 0.000 1.100 109 I CB 0.057 38.095 38.000 0.064 0.000 1.025 109 I HN 0.479 nan 8.210 nan 0.000 0.396 110 Y N 1.128 121.422 120.300 -0.011 0.000 2.457 110 Y HA 0.669 5.222 4.550 0.006 0.000 0.322 110 Y C -2.007 173.882 175.900 -0.018 0.000 1.218 110 Y CA -1.814 56.277 58.100 -0.014 0.000 1.116 110 Y CB 1.367 39.819 38.460 -0.014 0.000 1.335 110 Y HN 0.034 nan 8.280 nan 0.000 0.452 111 M N 5.339 124.515 119.600 -0.706 0.000 2.294 111 M HA 0.294 4.779 4.480 0.009 0.000 0.280 111 M C -2.135 173.792 176.300 -0.622 0.000 1.085 111 M CA -0.333 54.621 55.300 -0.577 0.000 0.969 111 M CB 2.307 34.754 32.600 -0.254 0.000 1.770 111 M HN 0.867 nan 8.290 nan 0.000 0.485 112 Q N 5.377 124.861 119.800 -0.526 0.000 2.394 112 Q HA 0.507 4.852 4.340 0.009 0.000 0.261 112 Q C -2.466 173.420 176.000 -0.190 0.000 1.023 112 Q CA -1.335 54.279 55.803 -0.316 0.000 0.720 112 Q CB 1.844 30.429 28.738 -0.255 0.000 1.241 112 Q HN 0.271 nan 8.270 nan 0.000 0.483 113 P HA -0.094 nan 4.420 nan 0.000 0.264 113 P C -0.622 176.625 177.300 -0.089 0.000 1.173 113 P CA 0.722 63.758 63.100 -0.107 0.000 0.761 113 P CB 0.368 32.021 31.700 -0.078 0.000 0.794 114 N N -0.125 118.521 118.700 -0.090 0.000 2.713 114 N HA -0.254 4.492 4.740 0.009 0.000 0.251 114 N C 0.405 175.875 175.510 -0.066 0.000 1.117 114 N CA 1.588 54.594 53.050 -0.074 0.000 0.770 114 N CB -0.908 37.550 38.487 -0.048 0.000 1.137 114 N HN 0.541 nan 8.380 nan 0.000 0.566 115 K N -2.877 117.476 120.400 -0.079 0.000 2.868 115 K HA 0.253 4.578 4.320 0.009 0.000 0.217 115 K C 0.105 176.668 176.600 -0.061 0.000 1.712 115 K CA 0.606 56.858 56.287 -0.058 0.000 1.134 115 K CB 0.980 33.456 32.500 -0.040 0.000 2.040 115 K HN 0.064 nan 8.250 nan 0.000 0.487 116 T N 0.175 114.675 114.554 -0.090 0.000 2.853 116 T HA 0.639 4.994 4.350 0.009 0.000 0.311 116 T C -2.031 172.579 174.700 -0.151 0.000 1.307 116 T CA -0.589 61.465 62.100 -0.076 0.000 1.019 116 T CB 1.485 70.360 68.868 0.011 0.000 1.264 116 T HN 0.205 nan 8.240 nan 0.000 0.497 117 I N 2.741 123.257 120.570 -0.091 0.000 2.752 117 I HA 0.667 4.843 4.170 0.009 0.000 0.295 117 I C -2.008 174.113 176.117 0.007 0.000 1.219 117 I CA -1.132 60.105 61.300 -0.104 0.000 1.030 117 I CB 1.649 39.580 38.000 -0.116 0.000 1.259 117 I HN 0.580 nan 8.210 nan 0.000 0.423 118 I N 6.120 126.725 120.570 0.059 0.000 2.498 118 I HA 0.811 4.986 4.170 0.009 0.000 0.290 118 I C 0.217 176.379 176.117 0.074 0.000 1.032 118 I CA -0.177 61.190 61.300 0.112 0.000 1.073 118 I CB 1.811 39.930 38.000 0.199 0.000 1.251 118 I HN 0.611 nan 8.210 nan 0.000 0.426 119 G N 5.310 114.146 108.800 0.061 0.000 2.725 119 G HA2 0.871 4.837 3.960 0.009 0.000 0.288 119 G HA3 0.871 4.837 3.960 0.009 0.000 0.288 119 G C -1.568 173.363 174.900 0.052 0.000 1.399 119 G CA -0.611 44.515 45.100 0.043 0.000 0.859 119 G HN 0.435 nan 8.290 nan 0.000 0.479 120 L N -0.549 120.699 121.223 0.042 0.000 2.327 120 L HA 0.783 5.128 4.340 0.009 0.000 0.258 120 L C -0.527 176.368 176.870 0.042 0.000 1.024 120 L CA -1.044 53.823 54.840 0.046 0.000 0.825 120 L CB 2.884 44.967 42.059 0.041 0.000 1.386 120 L HN 0.580 nan 8.230 nan 0.000 0.417 121 K N 1.553 121.982 120.400 0.048 0.000 2.616 121 K HA 0.274 4.599 4.320 0.009 0.000 0.255 121 K C -1.594 175.036 176.600 0.049 0.000 0.995 121 K CA -0.499 55.818 56.287 0.049 0.000 0.860 121 K CB 1.687 34.224 32.500 0.062 0.000 1.264 121 K HN 0.585 nan 8.250 nan 0.000 0.451 122 Q N 3.310 123.132 119.800 0.036 0.000 2.406 122 Q HA 0.202 4.547 4.340 0.009 0.000 0.242 122 Q C -0.386 175.630 176.000 0.028 0.000 1.036 122 Q CA -0.662 55.160 55.803 0.032 0.000 0.904 122 Q CB 1.493 30.243 28.738 0.020 0.000 1.244 122 Q HN 0.374 nan 8.270 nan 0.000 0.478 123 V N 3.109 123.050 119.914 0.046 0.000 2.540 123 V HA 0.005 4.131 4.120 0.009 0.000 0.297 123 V C 0.650 176.756 176.094 0.019 0.000 1.024 123 V CA 0.147 62.477 62.300 0.048 0.000 1.105 123 V CB 0.364 32.247 31.823 0.100 0.000 0.938 123 V HN 0.799 nan 8.190 nan 0.000 0.482 124 S N 2.858 118.542 115.700 -0.026 0.000 2.767 124 S HA 0.384 4.860 4.470 0.009 0.000 0.300 124 S C 1.102 175.705 174.600 0.004 0.000 1.123 124 S CA 0.044 58.230 58.200 -0.024 0.000 0.992 124 S CB 1.562 64.731 63.200 -0.050 0.000 1.138 124 S HN 0.836 nan 8.310 nan 0.000 0.550 125 T N -1.449 113.103 114.554 -0.002 0.000 3.088 125 T HA 0.066 4.421 4.350 0.009 0.000 0.259 125 T C 1.167 175.886 174.700 0.031 0.000 1.122 125 T CA 0.655 62.749 62.100 -0.009 0.000 1.095 125 T CB -0.912 67.897 68.868 -0.099 0.000 0.930 125 T HN 0.625 nan 8.240 nan 0.000 0.508 126 N N 1.320 120.022 118.700 0.005 0.000 2.048 126 N HA -0.071 4.674 4.740 0.009 0.000 0.193 126 N C -0.512 175.007 175.510 0.015 0.000 1.061 126 N CA 0.697 53.754 53.050 0.012 0.000 0.849 126 N CB -0.149 38.299 38.487 -0.065 0.000 1.044 126 N HN 0.239 nan 8.380 nan 0.000 0.429 127 E N 0.166 120.131 120.200 -0.393 0.000 2.497 127 E HA -0.159 4.196 4.350 0.009 0.000 0.223 127 E C -1.992 173.983 176.600 -1.041 0.000 1.892 127 E CA 0.157 55.878 56.400 -1.131 0.000 0.805 127 E CB -0.703 27.526 29.700 -2.451 0.000 0.957 127 E HN 0.377 nan 8.360 nan 0.000 0.326 128 P HA -0.181 nan 4.420 nan 0.000 0.218 128 P C 1.391 178.273 177.300 -0.697 0.000 1.148 128 P CA 1.335 63.968 63.100 -0.778 0.000 0.822 128 P CB -0.175 30.751 31.700 -1.290 0.000 0.784 129 F N -0.775 118.781 119.950 -0.656 0.000 2.307 129 F HA -0.099 4.434 4.527 0.010 0.000 0.301 129 F C 1.072 176.916 175.800 0.073 0.000 1.076 129 F CA 0.408 58.350 58.000 -0.096 0.000 1.383 129 F CB -2.304 36.769 39.000 0.121 0.000 1.055 129 F HN -0.141 nan 8.300 nan 0.000 0.526 130 F N 0.794 120.901 119.950 0.261 0.000 2.843 130 F HA 0.342 4.874 4.527 0.009 0.000 0.290 130 F C -0.131 175.772 175.800 0.171 0.000 1.221 130 F CA -2.076 56.124 58.000 0.333 0.000 1.413 130 F CB -2.560 36.675 39.000 0.392 0.000 1.019 130 F HN -0.168 nan 8.300 nan 0.000 0.512 131 N N 1.753 120.657 118.700 0.340 0.000 2.969 131 N HA -0.108 4.637 4.740 0.009 0.000 0.309 131 N C 1.502 177.077 175.510 0.110 0.000 1.102 131 N CA 1.089 54.270 53.050 0.219 0.000 0.802 131 N CB -0.883 37.734 38.487 0.218 0.000 0.990 131 N HN 0.763 nan 8.380 nan 0.000 0.611 132 G N -0.050 108.755 108.800 0.008 0.000 2.249 132 G HA2 -0.379 3.586 3.960 0.009 0.000 0.273 132 G HA3 -0.379 3.586 3.960 0.009 0.000 0.273 132 G C -0.110 174.416 174.900 -0.623 0.000 0.995 132 G CA 0.932 45.883 45.100 -0.250 0.000 0.671 132 G HN 0.809 nan 8.290 nan 0.000 0.539 133 H N -0.550 118.181 119.070 -0.565 0.000 2.511 133 H HA 0.591 5.152 4.556 0.009 0.000 0.328 133 H C -0.372 174.666 175.328 -0.484 0.000 1.044 133 H CA -0.092 55.655 56.048 -0.501 0.000 1.212 133 H CB 0.707 30.387 29.762 -0.137 0.000 1.428 133 H HN 0.311 nan 8.280 nan 0.000 0.483 134 F N 1.454 121.338 119.950 -0.111 0.000 2.741 134 F HA 0.477 5.010 4.527 0.009 0.000 0.311 134 F C -2.853 172.841 175.800 -0.178 0.000 1.149 134 F CA -2.581 55.291 58.000 -0.212 0.000 0.930 134 F CB -0.693 37.913 39.000 -0.657 0.000 1.312 134 F HN 0.261 nan 8.300 nan 0.000 0.450 135 P HA 0.296 nan 4.420 nan 0.000 0.280 135 P C -0.106 177.177 177.300 -0.028 0.000 1.278 135 P CA -0.114 63.000 63.100 0.024 0.000 0.787 135 P CB 0.566 32.271 31.700 0.008 0.000 1.163 136 Q N -1.057 118.729 119.800 -0.024 0.000 2.349 136 Q HA 0.207 4.553 4.340 0.009 0.000 0.209 136 Q C 0.578 176.550 176.000 -0.048 0.000 0.920 136 Q CA 0.838 56.620 55.803 -0.035 0.000 0.901 136 Q CB 0.204 28.933 28.738 -0.015 0.000 1.021 136 Q HN 0.367 nan 8.270 nan 0.000 0.519 137 K N 2.003 122.384 120.400 -0.033 0.000 2.664 137 K HA 0.256 4.581 4.320 0.009 0.000 0.234 137 K C -1.242 175.353 176.600 -0.008 0.000 0.980 137 K CA -0.777 55.497 56.287 -0.023 0.000 0.996 137 K CB 0.430 32.929 32.500 -0.003 0.000 1.190 137 K HN 0.298 nan 8.250 nan 0.000 0.479 138 Q N 2.170 121.948 119.800 -0.038 0.000 2.294 138 Q HA 0.647 4.992 4.340 0.009 0.000 0.257 138 Q C -0.457 175.643 176.000 0.166 0.000 0.955 138 Q CA -0.453 55.357 55.803 0.011 0.000 0.936 138 Q CB 0.655 29.232 28.738 -0.269 0.000 1.188 138 Q HN 0.608 nan 8.270 nan 0.000 0.420 139 I N 2.016 122.719 120.570 0.221 0.000 2.982 139 I HA 0.382 4.557 4.170 0.009 0.000 0.312 139 I C -0.170 176.121 176.117 0.291 0.000 1.041 139 I CA -1.450 59.973 61.300 0.205 0.000 1.053 139 I CB 2.114 40.168 38.000 0.090 0.000 1.248 139 I HN 0.649 nan 8.210 nan 0.000 0.471 140 M N 4.873 124.580 119.600 0.179 0.000 2.111 140 M HA 0.378 4.863 4.480 0.009 0.000 0.351 140 M C -2.424 173.798 176.300 -0.129 0.000 1.214 140 M CA -1.477 53.850 55.300 0.046 0.000 1.120 140 M CB 0.577 33.210 32.600 0.055 0.000 1.443 140 M HN 0.126 nan 8.290 nan 0.000 0.429 141 P HA -0.059 nan 4.420 nan 0.000 0.263 141 P C 0.689 177.783 177.300 -0.343 0.000 1.162 141 P CA 0.495 63.444 63.100 -0.252 0.000 0.758 141 P CB 0.537 32.106 31.700 -0.217 0.000 0.773 142 G N 2.544 110.991 108.800 -0.588 0.000 2.469 142 G HA2 -0.279 3.686 3.960 0.009 0.000 0.219 142 G HA3 -0.279 3.686 3.960 0.009 0.000 0.219 142 G C 1.367 176.166 174.900 -0.168 0.000 1.150 142 G CA 1.158 45.720 45.100 -0.897 0.000 0.763 142 G HN 0.519 nan 8.290 nan 0.000 0.561 143 V N -0.823 118.968 119.914 -0.206 0.000 2.568 143 V HA -0.039 4.087 4.120 0.009 0.000 0.253 143 V C 2.580 178.648 176.094 -0.044 0.000 1.072 143 V CA 1.584 63.907 62.300 0.039 0.000 1.084 143 V CB -0.501 31.303 31.823 -0.031 0.000 0.676 143 V HN 0.351 nan 8.190 nan 0.000 0.469 144 L N -0.718 120.390 121.223 -0.193 0.000 2.341 144 L HA -0.003 4.342 4.340 0.009 0.000 0.214 144 L C 2.834 179.601 176.870 -0.171 0.000 1.115 144 L CA 1.022 55.669 54.840 -0.321 0.000 0.820 144 L CB -0.502 41.224 42.059 -0.555 0.000 0.944 144 L HN 0.339 nan 8.230 nan 0.000 0.452 145 Q N 0.210 119.988 119.800 -0.038 0.000 2.119 145 Q HA -0.140 4.205 4.340 0.009 0.000 0.201 145 Q C 2.317 178.364 176.000 0.079 0.000 0.972 145 Q CA 1.275 57.111 55.803 0.055 0.000 0.847 145 Q CB 0.052 28.904 28.738 0.190 0.000 0.903 145 Q HN 0.525 nan 8.270 nan 0.000 0.433 146 I N 0.490 121.146 120.570 0.144 0.000 2.179 146 I HA -0.266 3.909 4.170 0.009 0.000 0.242 146 I C 2.382 178.538 176.117 0.066 0.000 1.088 146 I CA 1.133 62.511 61.300 0.130 0.000 1.357 146 I CB -0.167 37.959 38.000 0.210 0.000 1.051 146 I HN 0.205 nan 8.210 nan 0.000 0.409 147 E N 1.527 121.732 120.200 0.008 0.000 2.085 147 E HA -0.223 4.132 4.350 0.009 0.000 0.194 147 E C 2.084 178.647 176.600 -0.062 0.000 0.994 147 E CA 1.819 58.189 56.400 -0.050 0.000 0.801 147 E CB -0.174 29.379 29.700 -0.244 0.000 0.743 147 E HN 0.421 nan 8.360 nan 0.000 0.453 148 A N 0.303 123.089 122.820 -0.056 0.000 1.902 148 A HA -0.110 4.216 4.320 0.009 0.000 0.217 148 A C 2.346 179.910 177.584 -0.033 0.000 1.181 148 A CA 1.365 53.385 52.037 -0.029 0.000 0.623 148 A CB -0.722 18.272 19.000 -0.009 0.000 0.818 148 A HN 0.359 nan 8.150 nan 0.000 0.443 149 L N -0.914 120.291 121.223 -0.030 0.000 2.093 149 L HA -0.161 4.184 4.340 0.009 0.000 0.208 149 L C 3.040 179.869 176.870 -0.069 0.000 1.085 149 L CA 0.933 55.752 54.840 -0.035 0.000 0.755 149 L CB -0.349 41.698 42.059 -0.020 0.000 0.904 149 L HN 0.450 nan 8.230 nan 0.000 0.435 150 A N -0.704 122.037 122.820 -0.130 0.000 1.930 150 A HA -0.221 4.105 4.320 0.009 0.000 0.217 150 A C 2.169 179.679 177.584 -0.125 0.000 1.175 150 A CA 1.291 53.178 52.037 -0.250 0.000 0.627 150 A CB -0.336 18.156 19.000 -0.847 0.000 0.815 150 A HN 0.472 nan 8.150 nan 0.000 0.443 151 Q N -0.617 119.123 119.800 -0.099 0.000 2.119 151 Q HA -0.021 4.324 4.340 0.009 0.000 0.201 151 Q C 2.110 178.047 176.000 -0.105 0.000 0.972 151 Q CA 1.007 56.766 55.803 -0.073 0.000 0.847 151 Q CB -0.248 28.456 28.738 -0.057 0.000 0.903 151 Q HN 0.640 nan 8.270 nan 0.000 0.433 152 L N 0.352 121.518 121.223 -0.095 0.000 1.994 152 L HA -0.194 4.151 4.340 0.009 0.000 0.208 152 L C 2.347 179.122 176.870 -0.160 0.000 1.071 152 L CA 1.448 56.230 54.840 -0.097 0.000 0.745 152 L CB -0.597 41.426 42.059 -0.061 0.000 0.892 152 L HN 0.242 nan 8.230 nan 0.000 0.431 153 A N -0.211 122.497 122.820 -0.187 0.000 1.940 153 A HA -0.183 4.142 4.320 0.009 0.000 0.219 153 A C 2.261 179.519 177.584 -0.543 0.000 1.176 153 A CA 1.726 53.579 52.037 -0.308 0.000 0.631 153 A CB -1.226 17.637 19.000 -0.229 0.000 0.814 153 A HN 0.547 nan 8.150 nan 0.000 0.446 154 G N -0.141 108.347 108.800 -0.519 0.000 2.432 154 G HA2 -0.166 3.800 3.960 0.009 0.000 0.219 154 G HA3 -0.166 3.800 3.960 0.009 0.000 0.219 154 G C 1.487 176.185 174.900 -0.336 0.000 1.135 154 G CA 1.071 45.855 45.100 -0.526 0.000 0.767 154 G HN 0.506 nan 8.290 nan 0.000 0.550 155 I N -0.131 120.301 120.570 -0.229 0.000 2.315 155 I HA -0.088 4.087 4.170 0.009 0.000 0.248 155 I C 2.526 178.529 176.117 -0.190 0.000 1.117 155 I CA 0.400 61.605 61.300 -0.158 0.000 1.404 155 I CB -0.135 37.798 38.000 -0.112 0.000 1.071 155 I HN 0.162 nan 8.210 nan 0.000 0.419 156 L N 0.517 121.597 121.223 -0.239 0.000 2.027 156 L HA -0.193 4.153 4.340 0.009 0.000 0.206 156 L C 2.563 179.261 176.870 -0.286 0.000 1.074 156 L CA 1.860 56.559 54.840 -0.235 0.000 0.745 156 L CB -0.672 41.251 42.059 -0.227 0.000 0.898 156 L HN 0.274 nan 8.230 nan 0.000 0.433 157 C N -0.852 118.177 119.300 -0.452 0.000 2.413 157 C HA -0.166 4.299 4.460 0.009 0.000 0.277 157 C C 2.692 177.440 174.990 -0.404 0.000 1.228 157 C CA 0.866 59.512 59.018 -0.620 0.000 1.731 157 C CB -1.264 25.726 27.740 -1.250 0.000 2.042 157 C HN 0.650 nan 8.230 nan 0.000 0.468 158 L N 0.885 121.935 121.223 -0.288 0.000 2.137 158 L HA -0.138 4.207 4.340 0.009 0.000 0.213 158 L C 1.756 178.615 176.870 -0.018 0.000 1.085 158 L CA 1.926 56.752 54.840 -0.023 0.000 0.760 158 L CB -0.426 41.627 42.059 -0.011 0.000 0.893 158 L HN 0.234 nan 8.230 nan 0.000 0.434 159 K N -0.259 120.093 120.400 -0.081 0.000 2.684 159 K HA 0.329 4.655 4.320 0.009 0.000 0.215 159 K C -0.069 176.492 176.600 -0.065 0.000 1.073 159 K CA 0.046 56.296 56.287 -0.062 0.000 1.197 159 K CB 0.263 32.715 32.500 -0.080 0.000 0.955 159 K HN 0.229 nan 8.250 nan 0.000 0.473 167 N N 0.394 119.016 118.700 -0.131 0.000 3.054 167 N HA 0.144 4.889 4.740 0.009 0.000 0.182 167 N C -1.701 173.524 175.510 -0.475 0.000 1.267 167 N CA -0.201 52.678 53.050 -0.284 0.000 1.495 167 N CB 0.384 38.831 38.487 -0.068 0.000 1.612 167 N HN 0.185 nan 8.380 nan 0.000 0.625 168 L N 1.467 122.446 121.223 -0.406 0.000 2.380 168 L HA 0.471 4.816 4.340 0.009 0.000 0.273 168 L C -0.639 175.948 176.870 -0.472 0.000 1.138 168 L CA 0.568 55.244 54.840 -0.273 0.000 0.832 168 L CB 0.113 42.103 42.059 -0.115 0.000 1.124 168 L HN 0.141 nan 8.230 nan 0.000 0.454 169 F N 4.308 124.308 119.950 0.084 0.000 2.507 169 F HA 0.518 5.052 4.527 0.012 0.000 0.328 169 F C -0.378 175.567 175.800 0.242 0.000 1.136 169 F CA -1.104 56.987 58.000 0.152 0.000 0.930 169 F CB 1.378 40.440 39.000 0.105 0.000 1.166 169 F HN 0.150 nan 8.300 nan 0.000 0.436 170 L N 1.122 122.585 121.223 0.401 0.000 2.322 170 L HA 0.554 4.899 4.340 0.009 0.000 0.279 170 L C -0.793 176.296 176.870 0.365 0.000 1.036 170 L CA -0.918 54.120 54.840 0.331 0.000 0.807 170 L CB 0.717 42.884 42.059 0.181 0.000 1.226 170 L HN 0.609 nan 8.230 nan 0.000 0.433 171 F N 2.490 122.474 119.950 0.056 0.000 2.462 171 F HA 0.427 4.958 4.527 0.007 0.000 0.360 171 F C 1.017 176.693 175.800 -0.206 0.000 1.134 171 F CA -0.419 57.403 58.000 -0.298 0.000 1.148 171 F CB 1.243 40.132 39.000 -0.186 0.000 1.147 171 F HN 0.890 nan 8.300 nan 0.000 0.550 172 A N 4.390 127.128 122.820 -0.137 0.000 2.140 172 A HA 0.537 4.863 4.320 0.009 0.000 0.209 172 A C 0.765 178.176 177.584 -0.288 0.000 1.181 172 A CA 0.634 52.568 52.037 -0.171 0.000 0.824 172 A CB 0.026 18.997 19.000 -0.048 0.000 0.879 172 A HN 0.808 nan 8.150 nan 0.000 0.480 173 G N -1.929 106.633 108.800 -0.397 0.000 2.601 173 G HA2 0.506 4.471 3.960 0.009 0.000 0.291 173 G HA3 0.506 4.471 3.960 0.009 0.000 0.291 173 G C -1.906 172.799 174.900 -0.324 0.000 1.456 173 G CA 0.175 45.067 45.100 -0.347 0.000 0.804 173 G HN 0.903 nan 8.290 nan 0.000 0.499 174 V N 0.212 119.983 119.914 -0.238 0.000 2.891 174 V HA 0.754 4.880 4.120 0.009 0.000 0.304 174 V C -1.995 174.046 176.094 -0.088 0.000 1.171 174 V CA -0.588 61.650 62.300 -0.103 0.000 0.943 174 V CB 2.278 34.062 31.823 -0.066 0.000 1.037 174 V HN 1.040 nan 8.190 nan 0.000 0.427 175 D N 3.326 123.691 120.400 -0.059 0.000 2.581 175 D HA 0.673 5.318 4.640 0.009 0.000 0.232 175 D C 0.398 176.648 176.300 -0.084 0.000 1.143 175 D CA 0.759 54.717 54.000 -0.070 0.000 0.881 175 D CB 2.217 42.985 40.800 -0.053 0.000 1.500 175 D HN 1.467 nan 8.370 nan 0.000 0.458 176 G N 0.926 109.666 108.800 -0.099 0.000 2.338 176 G HA2 -0.073 3.893 3.960 0.009 0.000 0.296 176 G HA3 -0.073 3.893 3.960 0.009 0.000 0.296 176 G C 0.263 175.055 174.900 -0.180 0.000 1.040 176 G CA 0.491 45.520 45.100 -0.117 0.000 1.004 176 G HN 1.055 nan 8.290 nan 0.000 0.509 177 V N -1.854 117.899 119.914 -0.267 0.000 2.439 177 V HA 0.942 5.068 4.120 0.009 0.000 0.282 177 V C 0.094 175.847 176.094 -0.567 0.000 1.039 177 V CA -1.322 60.708 62.300 -0.451 0.000 0.913 177 V CB 1.687 33.154 31.823 -0.594 0.000 0.983 177 V HN 0.371 nan 8.190 nan 0.000 0.460 178 R N 5.917 126.086 120.500 -0.551 0.000 2.502 178 R HA 0.522 4.868 4.340 0.009 0.000 0.300 178 R C -1.367 174.699 176.300 -0.391 0.000 0.984 178 R CA -0.518 55.345 56.100 -0.396 0.000 0.882 178 R CB 1.446 31.629 30.300 -0.195 0.000 1.180 178 R HN 0.875 nan 8.270 nan 0.000 0.444 179 W N 5.723 127.007 121.300 -0.027 0.000 2.283 179 W HA 0.305 4.975 4.660 0.016 0.000 0.317 179 W C 0.539 177.045 176.519 -0.021 0.000 1.042 179 W CA -0.723 56.605 57.345 -0.028 0.000 1.348 179 W CB 0.971 30.417 29.460 -0.023 0.000 1.216 179 W HN 0.552 nan 8.180 nan 0.000 0.404 180 K N 2.191 122.683 120.400 0.153 0.000 2.063 180 K HA 0.018 4.344 4.320 0.009 0.000 0.204 180 K C 0.586 177.243 176.600 0.094 0.000 1.039 180 K CA 0.648 56.991 56.287 0.092 0.000 0.957 180 K CB 0.601 33.126 32.500 0.042 0.000 0.764 180 K HN 0.142 nan 8.250 nan 0.000 0.447 181 K N 1.582 122.037 120.400 0.092 0.000 2.375 181 K HA 0.322 4.648 4.320 0.009 0.000 0.249 181 K C -2.861 173.782 176.600 0.073 0.000 0.942 181 K CA -2.117 54.213 56.287 0.072 0.000 0.806 181 K CB 2.018 34.553 32.500 0.057 0.000 1.227 181 K HN -0.254 nan 8.250 nan 0.000 0.430 182 P HA 0.062 nan 4.420 nan 0.000 0.272 182 P C -1.244 176.082 177.300 0.044 0.000 1.223 182 P CA -0.600 62.517 63.100 0.028 0.000 0.784 182 P CB 0.790 32.499 31.700 0.015 0.000 0.923 183 V N 3.657 123.598 119.914 0.044 0.000 2.347 183 V HA 0.292 4.417 4.120 0.009 0.000 0.280 183 V C 0.286 176.432 176.094 0.085 0.000 1.021 183 V CA -0.278 62.061 62.300 0.065 0.000 0.847 183 V CB 0.521 32.385 31.823 0.067 0.000 0.990 183 V HN 0.356 nan 8.190 nan 0.000 0.444 184 L N 6.158 127.429 121.223 0.081 0.000 2.331 184 L HA 0.606 4.951 4.340 0.009 0.000 0.268 184 L C -2.455 174.469 176.870 0.091 0.000 1.015 184 L CA -2.308 52.584 54.840 0.088 0.000 0.807 184 L CB 1.627 43.720 42.059 0.057 0.000 1.293 184 L HN 0.351 nan 8.230 nan 0.000 0.451 185 P HA 0.130 nan 4.420 nan 0.000 0.268 185 P C 0.554 177.878 177.300 0.040 0.000 1.204 185 P CA 0.698 63.840 63.100 0.070 0.000 0.768 185 P CB 0.822 32.553 31.700 0.052 0.000 0.842 186 G N 1.753 110.572 108.800 0.033 0.000 2.232 186 G HA2 -0.168 3.798 3.960 0.009 0.000 0.226 186 G HA3 -0.168 3.798 3.960 0.009 0.000 0.226 186 G C -0.103 174.816 174.900 0.031 0.000 0.996 186 G CA -0.378 44.736 45.100 0.023 0.000 0.626 186 G HN 0.493 nan 8.290 nan 0.000 0.509 187 D N 1.262 121.688 120.400 0.044 0.000 2.302 187 D HA 0.553 5.198 4.640 0.009 0.000 0.248 187 D C 0.140 176.471 176.300 0.052 0.000 1.094 187 D CA 0.491 54.521 54.000 0.050 0.000 0.897 187 D CB 1.282 42.118 40.800 0.061 0.000 1.200 187 D HN 0.032 nan 8.370 nan 0.000 0.429 188 T N 2.407 116.992 114.554 0.051 0.000 2.753 188 T HA 0.269 4.624 4.350 0.009 0.000 0.297 188 T C 0.218 174.959 174.700 0.069 0.000 0.981 188 T CA -0.550 61.581 62.100 0.052 0.000 0.956 188 T CB 0.378 69.272 68.868 0.042 0.000 0.936 188 T HN 0.106 nan 8.240 nan 0.000 0.463 189 L N 4.529 125.796 121.223 0.072 0.000 2.268 189 L HA 0.330 4.675 4.340 0.009 0.000 0.289 189 L C -0.015 176.910 176.870 0.092 0.000 1.064 189 L CA -0.213 54.677 54.840 0.083 0.000 0.824 189 L CB 0.563 42.666 42.059 0.074 0.000 1.202 189 L HN 0.601 nan 8.230 nan 0.000 0.433 190 T N 6.186 120.818 114.554 0.131 0.000 2.799 190 T HA 0.534 4.889 4.350 0.009 0.000 0.286 190 T C -0.049 174.766 174.700 0.193 0.000 0.973 190 T CA -0.247 61.942 62.100 0.148 0.000 1.035 190 T CB 1.129 70.086 68.868 0.147 0.000 0.932 190 T HN 0.493 nan 8.240 nan 0.000 0.469 191 M N 2.945 122.627 119.600 0.138 0.000 2.464 191 M HA 0.479 4.965 4.480 0.009 0.000 0.308 191 M C -0.557 175.811 176.300 0.113 0.000 1.127 191 M CA -0.841 54.524 55.300 0.109 0.000 0.913 191 M CB 2.590 35.220 32.600 0.050 0.000 1.689 191 M HN 0.508 nan 8.290 nan 0.000 0.445 192 Q N 1.760 121.626 119.800 0.111 0.000 2.305 192 Q HA 0.819 5.164 4.340 0.009 0.000 0.271 192 Q C -2.059 173.968 176.000 0.045 0.000 1.046 192 Q CA -0.613 55.250 55.803 0.100 0.000 0.798 192 Q CB 2.432 31.271 28.738 0.170 0.000 1.286 192 Q HN 0.865 nan 8.270 nan 0.000 0.435 193 A N 4.096 126.924 122.820 0.013 0.000 2.330 193 A HA 0.636 4.962 4.320 0.009 0.000 0.313 193 A C -1.333 176.236 177.584 -0.025 0.000 1.124 193 A CA -0.845 51.182 52.037 -0.017 0.000 0.774 193 A CB 0.968 19.934 19.000 -0.056 0.000 1.198 193 A HN 0.808 nan 8.150 nan 0.000 0.465 194 N N 2.659 121.350 118.700 -0.014 0.000 2.392 194 N HA 0.228 4.974 4.740 0.009 0.000 0.283 194 N C -0.872 174.621 175.510 -0.029 0.000 1.003 194 N CA -0.586 52.455 53.050 -0.016 0.000 0.892 194 N CB 2.238 40.729 38.487 0.007 0.000 1.193 194 N HN 0.596 nan 8.380 nan 0.000 0.487 195 L N 3.785 124.978 121.223 -0.049 0.000 2.410 195 L HA 0.114 4.459 4.340 0.009 0.000 0.273 195 L C 0.789 177.644 176.870 -0.024 0.000 1.144 195 L CA 0.190 54.997 54.840 -0.054 0.000 0.863 195 L CB 0.264 42.275 42.059 -0.079 0.000 1.140 195 L HN 0.509 nan 8.230 nan 0.000 0.463 196 I N 2.970 123.535 120.570 -0.008 0.000 2.810 196 I HA 0.060 4.235 4.170 0.009 0.000 0.262 196 I C 0.957 177.078 176.117 0.006 0.000 1.131 196 I CA 0.735 62.038 61.300 0.004 0.000 1.453 196 I CB -0.420 37.589 38.000 0.016 0.000 1.161 196 I HN 0.722 nan 8.210 nan 0.000 0.444 197 S N -1.240 114.466 115.700 0.010 0.000 2.587 197 S HA 0.699 5.175 4.470 0.009 0.000 0.269 197 S C -0.823 173.789 174.600 0.020 0.000 1.154 197 S CA -0.640 57.569 58.200 0.015 0.000 0.824 197 S CB 1.476 64.691 63.200 0.025 0.000 1.118 197 S HN 0.188 nan 8.310 nan 0.000 0.462 198 F N 0.228 120.194 119.950 0.027 0.000 3.167 198 F HA 0.656 5.188 4.527 0.009 0.000 0.389 198 F C -0.544 175.290 175.800 0.056 0.000 1.233 198 F CA -1.137 56.890 58.000 0.045 0.000 1.238 198 F CB 0.094 39.107 39.000 0.023 0.000 1.971 198 F HN 0.696 nan 8.300 nan 0.000 0.651 199 K N 1.894 122.331 120.400 0.062 0.000 2.231 199 K HA 0.324 4.649 4.320 0.009 0.000 0.275 199 K C 1.256 177.895 176.600 0.065 0.000 1.105 199 K CA 0.130 56.449 56.287 0.054 0.000 0.931 199 K CB 1.605 34.132 32.500 0.045 0.000 1.296 199 K HN 0.551 nan 8.250 nan 0.000 0.446 200 S N 1.932 117.669 115.700 0.062 0.000 2.547 200 S HA -0.108 4.367 4.470 0.009 0.000 0.235 200 S C 1.316 175.941 174.600 0.041 0.000 0.980 200 S CA 1.082 59.318 58.200 0.059 0.000 0.941 200 S CB -0.036 63.194 63.200 0.049 0.000 0.763 200 S HN 0.590 nan 8.310 nan 0.000 0.532 201 S N 1.727 117.449 115.700 0.037 0.000 2.359 201 S HA -0.082 4.393 4.470 0.009 0.000 0.222 201 S C 1.600 176.217 174.600 0.028 0.000 1.038 201 S CA 1.690 59.906 58.200 0.027 0.000 1.051 201 S CB -0.426 62.789 63.200 0.026 0.000 0.944 201 S HN 0.568 nan 8.310 nan 0.000 0.433 202 L N 0.066 121.310 121.223 0.036 0.000 2.513 202 L HA 0.309 4.654 4.340 0.009 0.000 0.222 202 L C 1.375 178.274 176.870 0.048 0.000 1.096 202 L CA 0.345 55.207 54.840 0.036 0.000 0.857 202 L CB -0.386 41.696 42.059 0.037 0.000 1.026 202 L HN 0.558 nan 8.230 nan 0.000 0.469 203 G N 1.833 110.671 108.800 0.064 0.000 2.248 203 G HA2 -0.236 3.729 3.960 0.009 0.000 0.252 203 G HA3 -0.236 3.729 3.960 0.009 0.000 0.252 203 G C -0.260 174.724 174.900 0.139 0.000 1.085 203 G CA -0.242 44.911 45.100 0.088 0.000 0.845 203 G HN 0.250 nan 8.290 nan 0.000 0.494 204 I N 0.370 121.022 120.570 0.136 0.000 2.436 204 I HA 0.687 4.863 4.170 0.009 0.000 0.289 204 I C 0.361 176.573 176.117 0.158 0.000 1.010 204 I CA -0.796 60.599 61.300 0.157 0.000 1.098 204 I CB 2.070 40.134 38.000 0.106 0.000 1.266 204 I HN 0.370 nan 8.210 nan 0.000 0.434 205 A N 6.478 129.421 122.820 0.205 0.000 2.350 205 A HA 0.792 5.118 4.320 0.009 0.000 0.324 205 A C -0.851 176.847 177.584 0.190 0.000 1.118 205 A CA -0.685 51.439 52.037 0.145 0.000 0.783 205 A CB 1.276 20.304 19.000 0.047 0.000 1.236 205 A HN 0.692 nan 8.150 nan 0.000 0.457 206 K N 1.924 122.396 120.400 0.121 0.000 2.397 206 K HA 0.685 5.010 4.320 0.009 0.000 0.253 206 K C -1.426 175.229 176.600 0.091 0.000 0.932 206 K CA -0.558 55.806 56.287 0.129 0.000 0.795 206 K CB 1.859 34.407 32.500 0.079 0.000 1.159 206 K HN 0.495 nan 8.250 nan 0.000 0.424 207 L N 1.430 122.726 121.223 0.122 0.000 2.371 207 L HA 0.473 4.819 4.340 0.009 0.000 0.262 207 L C 0.234 177.139 176.870 0.059 0.000 1.006 207 L CA -0.770 54.108 54.840 0.063 0.000 0.818 207 L CB 1.802 43.886 42.059 0.042 0.000 1.354 207 L HN 0.799 nan 8.230 nan 0.000 0.415 208 S N -0.145 115.570 115.700 0.024 0.000 2.718 208 S HA 0.965 5.440 4.470 0.009 0.000 0.300 208 S C -0.226 174.375 174.600 0.003 0.000 1.117 208 S CA -0.396 57.811 58.200 0.012 0.000 1.002 208 S CB 2.438 65.640 63.200 0.003 0.000 1.092 208 S HN 0.935 nan 8.310 nan 0.000 0.542 209 G N -0.368 108.422 108.800 -0.016 0.000 2.733 209 G HA2 0.599 4.565 3.960 0.009 0.000 0.297 209 G HA3 0.599 4.565 3.960 0.009 0.000 0.297 209 G C -1.750 173.109 174.900 -0.068 0.000 1.422 209 G CA -0.667 44.417 45.100 -0.028 0.000 0.942 209 G HN 1.031 nan 8.290 nan 0.000 0.510 210 V N -0.283 119.580 119.914 -0.084 0.000 2.971 210 V HA 0.916 5.041 4.120 0.009 0.000 0.309 210 V C 0.346 176.279 176.094 -0.267 0.000 1.130 210 V CA -0.431 61.737 62.300 -0.220 0.000 0.964 210 V CB 2.199 33.856 31.823 -0.276 0.000 1.029 210 V HN 1.271 nan 8.190 nan 0.000 0.427 211 G N 1.477 110.048 108.800 -0.382 0.000 2.530 211 G HA2 0.717 4.682 3.960 0.009 0.000 0.316 211 G HA3 0.717 4.682 3.960 0.009 0.000 0.316 211 G C -1.843 172.830 174.900 -0.379 0.000 1.298 211 G CA -0.368 44.587 45.100 -0.241 0.000 0.948 211 G HN 0.447 nan 8.290 nan 0.000 0.486 212 Y N 0.433 120.751 120.300 0.029 0.000 2.524 212 Y HA 0.660 5.208 4.550 -0.003 0.000 0.344 212 Y C -0.054 175.865 175.900 0.030 0.000 1.012 212 Y CA -1.013 57.103 58.100 0.027 0.000 1.068 212 Y CB 2.989 41.461 38.460 0.019 0.000 1.249 212 Y HN 0.348 nan 8.280 nan 0.000 0.468 213 V N 2.388 122.422 119.914 0.201 0.000 2.567 213 V HA 0.232 4.357 4.120 0.009 0.000 0.298 213 V C -0.437 175.719 176.094 0.104 0.000 1.047 213 V CA -1.274 61.100 62.300 0.123 0.000 0.880 213 V CB 1.372 33.248 31.823 0.089 0.000 1.009 213 V HN 0.873 nan 8.190 nan 0.000 0.429 214 N N 4.002 122.748 118.700 0.076 0.000 2.705 214 N HA -0.202 4.543 4.740 0.009 0.000 0.255 214 N C 1.135 176.675 175.510 0.051 0.000 1.008 214 N CA 1.905 54.984 53.050 0.049 0.000 0.742 214 N CB -0.917 37.594 38.487 0.041 0.000 0.906 214 N HN 1.749 nan 8.380 nan 0.000 0.541 215 G N -1.166 107.664 108.800 0.050 0.000 2.189 215 G HA2 -0.352 3.614 3.960 0.009 0.000 0.267 215 G HA3 -0.352 3.614 3.960 0.009 0.000 0.267 215 G C 0.071 175.044 174.900 0.121 0.000 0.975 215 G CA 0.917 46.035 45.100 0.029 0.000 0.644 215 G HN 0.637 nan 8.290 nan 0.000 0.537 216 K N 0.225 120.730 120.400 0.174 0.000 2.221 216 K HA 0.568 4.894 4.320 0.009 0.000 0.258 216 K C 0.313 177.039 176.600 0.212 0.000 0.944 216 K CA -0.884 55.510 56.287 0.179 0.000 0.823 216 K CB 2.578 35.138 32.500 0.100 0.000 1.113 216 K HN 0.002 nan 8.250 nan 0.000 0.431 217 V N 3.968 123.972 119.914 0.149 0.000 2.529 217 V HA -0.053 4.073 4.120 0.009 0.000 0.292 217 V C 1.204 177.273 176.094 -0.042 0.000 1.028 217 V CA 0.271 62.524 62.300 -0.079 0.000 1.074 217 V CB 0.889 32.652 31.823 -0.100 0.000 0.958 217 V HN 0.745 nan 8.190 nan 0.000 0.481 218 V N 3.315 123.187 119.914 -0.071 0.000 3.570 218 V HA 0.532 4.658 4.120 0.009 0.000 0.257 218 V C 0.442 176.549 176.094 0.021 0.000 1.272 218 V CA 0.400 62.707 62.300 0.011 0.000 1.079 218 V CB 0.304 32.155 31.823 0.047 0.000 0.829 218 V HN 0.637 nan 8.190 nan 0.000 0.454 219 I N 0.589 121.115 120.570 -0.074 0.000 2.743 219 I HA 0.529 4.704 4.170 0.009 0.000 0.292 219 I C -2.103 173.898 176.117 -0.194 0.000 1.343 219 I CA -0.488 60.747 61.300 -0.108 0.000 1.038 219 I CB 2.361 40.342 38.000 -0.032 0.000 1.311 219 I HN 0.229 nan 8.210 nan 0.000 0.426 220 N N 7.033 125.603 118.700 -0.217 0.000 2.269 220 N HA 0.698 5.443 4.740 0.009 0.000 0.304 220 N C -1.490 173.897 175.510 -0.205 0.000 1.072 220 N CA -0.576 52.361 53.050 -0.189 0.000 0.802 220 N CB 2.538 40.935 38.487 -0.150 0.000 1.348 220 N HN 0.387 nan 8.380 nan 0.000 0.484 221 I N 1.547 122.030 120.570 -0.146 0.000 2.503 221 I HA 0.172 4.347 4.170 0.009 0.000 0.282 221 I C 0.531 176.604 176.117 -0.074 0.000 1.059 221 I CA -0.210 61.015 61.300 -0.125 0.000 1.081 221 I CB 1.797 39.745 38.000 -0.086 0.000 1.210 221 I HN 0.579 nan 8.210 nan 0.000 0.450 222 S N 3.785 119.441 115.700 -0.074 0.000 2.353 222 S HA -0.122 4.354 4.470 0.009 0.000 0.222 222 S C 0.848 175.438 174.600 -0.017 0.000 1.035 222 S CA 2.012 60.185 58.200 -0.044 0.000 1.025 222 S CB -0.112 63.059 63.200 -0.048 0.000 0.902 222 S HN 0.819 nan 8.310 nan 0.000 0.440 223 E N 0.034 120.229 120.200 -0.009 0.000 2.335 223 E HA 0.729 5.084 4.350 0.009 0.000 0.280 223 E C -1.209 175.424 176.600 0.055 0.000 0.918 223 E CA -0.569 55.846 56.400 0.025 0.000 0.765 223 E CB 1.065 30.775 29.700 0.017 0.000 1.218 223 E HN 0.262 nan 8.360 nan 0.000 0.425 224 M N 1.690 121.360 119.600 0.117 0.000 2.321 224 M HA 0.545 5.031 4.480 0.009 0.000 0.315 224 M C -0.659 175.739 176.300 0.164 0.000 1.052 224 M CA -0.753 54.658 55.300 0.185 0.000 0.936 224 M CB 2.612 35.369 32.600 0.261 0.000 1.639 224 M HN 0.540 nan 8.290 nan 0.000 0.433 225 T N 2.989 117.560 114.554 0.028 0.000 2.859 225 T HA 0.755 5.110 4.350 0.009 0.000 0.281 225 T C -0.993 173.634 174.700 -0.122 0.000 1.005 225 T CA -0.297 61.826 62.100 0.039 0.000 1.025 225 T CB 0.795 69.666 68.868 0.005 0.000 0.977 225 T HN 0.300 nan 8.240 nan 0.000 0.458 226 F N 0.629 120.684 119.950 0.175 0.000 2.629 226 F HA 0.853 5.384 4.527 0.006 0.000 0.316 226 F C 0.359 176.304 175.800 0.241 0.000 1.081 226 F CA -0.749 57.387 58.000 0.226 0.000 0.954 226 F CB 1.876 40.978 39.000 0.169 0.000 1.337 226 F HN 0.802 nan 8.300 nan 0.000 0.474 227 A N -0.043 123.055 122.820 0.463 0.000 2.809 227 A HA 0.638 4.963 4.320 0.009 0.000 0.310 227 A C 0.995 178.660 177.584 0.135 0.000 1.138 227 A CA -0.190 52.020 52.037 0.288 0.000 0.610 227 A CB -0.612 18.489 19.000 0.169 0.000 1.432 227 A HN 1.857 nan 8.150 nan 0.000 0.597 228 L N -1.882 119.375 121.223 0.056 0.000 2.425 228 L HA 0.131 4.476 4.340 0.009 0.000 0.231 228 L C 1.573 178.391 176.870 -0.086 0.000 1.140 228 L CA 4.287 59.117 54.840 -0.018 0.000 0.856 228 L CB -2.142 39.920 42.059 0.006 0.000 0.960 228 L HN 2.901 nan 8.230 nan 0.000 0.446 229 S N 0.000 115.671 115.700 -0.048 0.000 2.498 229 S HA 0.000 4.475 4.470 0.009 0.000 0.327 229 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 229 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517