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 1z6b_1_B DATA FIRST_RESID 85 DATA SEQUENCE TSIDIEDIKK ILPHRYPFLL VDKVIYMQPN KTIIGLKQVS TNEPFFNGHF DATA SEQUENCE PQKQIMPGVL QIEALAQLAG ILCLKSDXXX XXXXXLFAGV DGVRWKKPVL DATA SEQUENCE PGDTLTMQAN LISFKXXXGI AKLSGVGYVN GKVVINISEM TFA 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.664 174.700 -0.060 0.000 1.109 85 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 85 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 86 S N 0.737 116.432 115.700 -0.008 0.000 2.568 86 S HA 0.879 5.349 4.470 0.000 0.000 0.302 86 S C -1.034 173.562 174.600 -0.006 0.000 1.082 86 S CA -0.704 57.500 58.200 0.007 0.000 1.009 86 S CB 1.011 64.231 63.200 0.034 0.000 1.069 86 S HN 0.705 nan 8.310 nan 0.000 0.500 87 I N 2.706 123.273 120.570 -0.005 0.000 2.534 87 I HA 0.352 4.523 4.170 0.000 0.000 0.288 87 I C -0.574 175.543 176.117 -0.001 0.000 1.077 87 I CA -0.785 60.510 61.300 -0.008 0.000 1.051 87 I CB 2.000 39.988 38.000 -0.020 0.000 1.234 87 I HN 0.828 nan 8.210 nan 0.000 0.425 88 D N 5.333 125.735 120.400 0.002 0.000 2.451 88 D HA 0.122 4.762 4.640 0.000 0.000 0.259 88 D C 0.877 177.181 176.300 0.006 0.000 1.201 88 D CA -0.447 53.556 54.000 0.006 0.000 1.028 88 D CB 1.845 42.649 40.800 0.007 0.000 1.095 88 D HN 0.445 nan 8.370 nan 0.000 0.539 89 I N 0.328 120.905 120.570 0.010 0.000 2.315 89 I HA -0.215 3.955 4.170 0.000 0.000 0.248 89 I C 2.001 178.127 176.117 0.016 0.000 1.117 89 I CA 1.349 62.658 61.300 0.014 0.000 1.404 89 I CB -0.393 37.619 38.000 0.020 0.000 1.071 89 I HN 0.314 nan 8.210 nan 0.000 0.419 90 E N 0.373 120.581 120.200 0.013 0.000 2.106 90 E HA -0.186 4.164 4.350 0.000 0.000 0.192 90 E C 1.793 178.400 176.600 0.012 0.000 0.984 90 E CA 1.273 57.681 56.400 0.014 0.000 0.806 90 E CB -0.499 29.207 29.700 0.010 0.000 0.750 90 E HN 0.552 nan 8.360 nan 0.000 0.458 91 D N 0.592 120.997 120.400 0.007 0.000 2.149 91 D HA -0.016 4.624 4.640 0.000 0.000 0.201 91 D C 2.173 178.474 176.300 0.002 0.000 0.972 91 D CA 0.327 54.329 54.000 0.003 0.000 0.835 91 D CB -0.106 40.692 40.800 -0.002 0.000 0.966 91 D HN 0.169 nan 8.370 nan 0.000 0.476 92 I N 1.038 121.609 120.570 0.002 0.000 2.208 92 I HA -0.267 3.903 4.170 0.000 0.000 0.245 92 I C 2.119 178.244 176.117 0.015 0.000 1.097 92 I CA 1.267 62.567 61.300 0.000 0.000 1.363 92 I CB -0.052 37.946 38.000 -0.003 0.000 1.051 92 I HN -0.102 nan 8.210 nan 0.000 0.413 93 K N 0.495 120.910 120.400 0.025 0.000 2.365 93 K HA -0.106 4.214 4.320 0.000 0.000 0.199 93 K C 1.840 178.461 176.600 0.035 0.000 1.045 93 K CA 0.772 57.084 56.287 0.041 0.000 0.962 93 K CB 0.020 32.546 32.500 0.043 0.000 0.759 93 K HN 0.277 nan 8.250 nan 0.000 0.469 94 K N 0.223 120.636 120.400 0.022 0.000 2.366 94 K HA 0.040 4.360 4.320 0.000 0.000 0.198 94 K C 1.605 178.215 176.600 0.015 0.000 1.044 94 K CA 0.672 56.969 56.287 0.017 0.000 0.973 94 K CB 0.231 32.736 32.500 0.009 0.000 0.767 94 K HN 0.115 nan 8.250 nan 0.000 0.475 95 I N 0.283 120.862 120.570 0.015 0.000 2.685 95 I HA -0.026 4.144 4.170 0.000 0.000 0.251 95 I C 0.675 176.810 176.117 0.031 0.000 1.102 95 I CA 0.208 61.514 61.300 0.010 0.000 1.442 95 I CB 0.301 38.296 38.000 -0.007 0.000 1.194 95 I HN -0.065 nan 8.210 nan 0.000 0.448 96 L N 2.464 123.720 121.223 0.055 0.000 2.334 96 L HA 0.252 4.593 4.340 0.000 0.000 0.277 96 L C -1.538 175.427 176.870 0.158 0.000 1.075 96 L CA -1.413 53.510 54.840 0.138 0.000 0.804 96 L CB 0.908 43.054 42.059 0.146 0.000 1.174 96 L HN -0.067 nan 8.230 nan 0.000 0.438 97 P HA -0.005 nan 4.420 nan 0.000 0.240 97 P C -0.040 177.286 177.300 0.044 0.000 1.190 97 P CA 0.296 63.423 63.100 0.045 0.000 0.781 97 P CB 0.083 31.758 31.700 -0.042 0.000 0.931 98 H N 0.658 119.761 119.070 0.055 0.000 2.928 98 H HA 0.272 4.829 4.556 0.000 0.000 0.338 98 H C 1.078 176.461 175.328 0.091 0.000 1.047 98 H CA 0.671 56.772 56.048 0.089 0.000 1.435 98 H CB 0.303 30.129 29.762 0.106 0.000 1.428 98 H HN -0.089 nan 8.280 nan 0.000 0.590 99 R N 1.064 121.695 120.500 0.219 0.000 2.922 99 R HA 0.211 4.552 4.340 0.000 0.000 0.256 99 R C -0.847 175.590 176.300 0.229 0.000 1.138 99 R CA -1.343 54.871 56.100 0.191 0.000 0.995 99 R CB 0.683 31.067 30.300 0.141 0.000 1.226 99 R HN 0.632 nan 8.270 nan 0.000 0.481 100 Y N 3.737 124.101 120.300 0.107 0.000 2.712 100 Y HA 0.049 4.599 4.550 0.000 0.000 0.333 100 Y C -1.178 174.801 175.900 0.132 0.000 1.225 100 Y CA -0.491 57.674 58.100 0.108 0.000 1.499 100 Y CB 0.557 39.060 38.460 0.072 0.000 1.288 100 Y HN 0.299 nan 8.280 nan 0.000 0.575 101 P HA 0.156 nan 4.420 nan 0.000 0.257 101 P C -0.628 176.636 177.300 -0.060 0.000 1.737 101 P CA 0.308 63.004 63.100 -0.675 0.000 1.130 101 P CB -0.256 30.948 31.700 -0.825 0.000 1.572 102 F N 0.286 120.194 119.950 -0.071 0.000 2.791 102 F HA 0.292 4.820 4.527 0.000 0.000 0.316 102 F C 0.070 175.922 175.800 0.087 0.000 1.134 102 F CA -0.532 57.478 58.000 0.016 0.000 1.222 102 F CB 0.738 39.759 39.000 0.035 0.000 1.034 102 F HN -0.157 nan 8.300 nan 0.000 0.516 103 L N 1.754 123.042 121.223 0.109 0.000 2.257 103 L HA 0.439 4.779 4.340 0.000 0.000 0.290 103 L C -0.441 176.409 176.870 -0.033 0.000 1.044 103 L CA 0.279 55.154 54.840 0.057 0.000 0.810 103 L CB 0.710 42.837 42.059 0.114 0.000 1.193 103 L HN 0.173 nan 8.230 nan 0.000 0.425 104 L N 6.078 127.232 121.223 -0.115 0.000 3.202 104 L HA 0.384 4.724 4.340 0.000 0.000 0.278 104 L C -0.778 176.041 176.870 -0.084 0.000 1.268 104 L CA -0.184 54.584 54.840 -0.120 0.000 1.034 104 L CB 0.664 42.589 42.059 -0.224 0.000 1.407 104 L HN 0.321 nan 8.230 nan 0.000 0.581 105 V N -0.788 119.087 119.914 -0.065 0.000 2.443 105 V HA 0.271 4.391 4.120 0.000 0.000 0.293 105 V C -0.025 176.061 176.094 -0.013 0.000 1.021 105 V CA -0.464 61.810 62.300 -0.044 0.000 0.848 105 V CB 2.018 33.800 31.823 -0.068 0.000 0.998 105 V HN 0.090 nan 8.190 nan 0.000 0.424 106 D N 2.590 122.992 120.400 0.005 0.000 2.301 106 D HA 0.134 4.774 4.640 0.000 0.000 0.206 106 D C 0.621 176.930 176.300 0.015 0.000 0.979 106 D CA 0.794 54.805 54.000 0.018 0.000 0.874 106 D CB 0.865 41.682 40.800 0.029 0.000 0.968 106 D HN 0.491 nan 8.370 nan 0.000 0.510 107 K N 0.288 120.695 120.400 0.011 0.000 2.569 107 K HA 0.288 4.608 4.320 0.000 0.000 0.259 107 K C -1.818 174.788 176.600 0.010 0.000 0.932 107 K CA -0.445 55.849 56.287 0.013 0.000 0.833 107 K CB 2.442 34.954 32.500 0.020 0.000 1.340 107 K HN -0.328 nan 8.250 nan 0.000 0.429 108 V N 6.095 126.013 119.914 0.007 0.000 2.370 108 V HA 0.263 4.383 4.120 0.000 0.000 0.279 108 V C 1.189 177.300 176.094 0.029 0.000 1.029 108 V CA -0.343 61.962 62.300 0.008 0.000 0.870 108 V CB 1.204 33.019 31.823 -0.015 0.000 0.984 108 V HN 0.773 nan 8.190 nan 0.000 0.451 109 I N 4.026 124.629 120.570 0.056 0.000 2.400 109 I HA 0.070 4.241 4.170 0.000 0.000 0.248 109 I C 0.219 176.430 176.117 0.158 0.000 1.109 109 I CA 1.140 62.491 61.300 0.086 0.000 1.425 109 I CB 0.204 38.253 38.000 0.083 0.000 1.094 109 I HN 0.604 nan 8.210 nan 0.000 0.425 110 Y N 0.547 120.845 120.300 -0.002 0.000 2.521 110 Y HA 0.588 5.138 4.550 0.001 0.000 0.332 110 Y C -1.308 174.591 175.900 -0.002 0.000 1.121 110 Y CA -1.428 56.671 58.100 -0.002 0.000 1.037 110 Y CB 1.540 39.998 38.460 -0.002 0.000 1.330 110 Y HN -0.206 nan 8.280 nan 0.000 0.452 111 M N 5.510 124.609 119.600 -0.836 0.000 2.238 111 M HA 0.294 4.774 4.480 0.000 0.000 0.278 111 M C -2.023 173.830 176.300 -0.744 0.000 1.040 111 M CA -0.666 54.276 55.300 -0.596 0.000 0.969 111 M CB 1.954 34.386 32.600 -0.279 0.000 1.694 111 M HN 0.803 nan 8.290 nan 0.000 0.472 112 Q N 6.333 125.847 119.800 -0.477 0.000 2.394 112 Q HA 0.513 4.853 4.340 0.000 0.000 0.259 112 Q C -2.540 173.399 176.000 -0.100 0.000 1.021 112 Q CA -1.548 54.122 55.803 -0.222 0.000 0.805 112 Q CB 1.437 30.166 28.738 -0.015 0.000 1.226 112 Q HN 0.267 nan 8.270 nan 0.000 0.476 113 P HA -0.013 nan 4.420 nan 0.000 0.266 113 P C -0.666 176.627 177.300 -0.012 0.000 1.193 113 P CA 0.582 63.655 63.100 -0.046 0.000 0.770 113 P CB 0.378 32.049 31.700 -0.050 0.000 0.836 114 N N -0.994 117.715 118.700 0.016 0.000 2.778 114 N HA -0.272 4.468 4.740 0.000 0.000 0.249 114 N C 0.708 176.250 175.510 0.054 0.000 1.069 114 N CA 1.528 54.606 53.050 0.048 0.000 0.831 114 N CB -0.979 37.518 38.487 0.017 0.000 1.142 114 N HN 0.511 nan 8.380 nan 0.000 0.573 115 K N -1.598 118.826 120.400 0.040 0.000 2.642 115 K HA 0.247 4.567 4.320 0.000 0.000 0.214 115 K C -0.209 176.421 176.600 0.050 0.000 1.451 115 K CA 0.993 57.309 56.287 0.048 0.000 0.917 115 K CB 1.157 33.689 32.500 0.053 0.000 1.779 115 K HN 0.058 nan 8.250 nan 0.000 0.447 116 T N 0.017 114.596 114.554 0.042 0.000 2.830 116 T HA 0.516 4.867 4.350 0.000 0.000 0.322 116 T C -2.053 172.665 174.700 0.029 0.000 1.501 116 T CA -0.647 61.488 62.100 0.059 0.000 1.036 116 T CB 1.229 70.163 68.868 0.112 0.000 1.379 116 T HN 0.234 nan 8.240 nan 0.000 0.493 117 I N 3.273 123.869 120.570 0.043 0.000 2.692 117 I HA 0.669 4.839 4.170 0.000 0.000 0.293 117 I C -1.805 174.357 176.117 0.074 0.000 1.200 117 I CA -1.116 60.197 61.300 0.021 0.000 1.036 117 I CB 1.502 39.484 38.000 -0.029 0.000 1.258 117 I HN 0.663 nan 8.210 nan 0.000 0.421 118 I N 6.708 127.341 120.570 0.105 0.000 2.498 118 I HA 0.763 4.933 4.170 0.000 0.000 0.290 118 I C 0.136 176.300 176.117 0.077 0.000 1.032 118 I CA -0.346 61.021 61.300 0.112 0.000 1.073 118 I CB 1.839 39.931 38.000 0.152 0.000 1.251 118 I HN 0.686 nan 8.210 nan 0.000 0.426 119 G N 5.295 114.131 108.800 0.059 0.000 2.749 119 G HA2 0.828 4.788 3.960 0.000 0.000 0.300 119 G HA3 0.828 4.788 3.960 0.000 0.000 0.300 119 G C -1.686 173.241 174.900 0.045 0.000 1.352 119 G CA -0.582 44.542 45.100 0.039 0.000 0.789 119 G HN 0.506 nan 8.290 nan 0.000 0.509 120 L N -2.788 118.455 121.223 0.034 0.000 2.469 120 L HA 0.894 5.234 4.340 0.000 0.000 0.256 120 L C -0.945 175.944 176.870 0.031 0.000 1.006 120 L CA -1.264 53.600 54.840 0.040 0.000 0.832 120 L CB 2.256 44.344 42.059 0.048 0.000 1.421 120 L HN 0.528 nan 8.230 nan 0.000 0.410 121 K N 1.765 122.188 120.400 0.039 0.000 2.507 121 K HA 0.442 4.762 4.320 0.000 0.000 0.252 121 K C -1.366 175.271 176.600 0.062 0.000 0.943 121 K CA -0.395 55.916 56.287 0.040 0.000 0.808 121 K CB 1.831 34.347 32.500 0.026 0.000 1.142 121 K HN 0.816 nan 8.250 nan 0.000 0.426 122 Q N 2.371 122.211 119.800 0.066 0.000 2.267 122 Q HA 0.275 4.615 4.340 0.000 0.000 0.255 122 Q C -0.400 175.667 176.000 0.112 0.000 0.923 122 Q CA -0.509 55.340 55.803 0.077 0.000 0.925 122 Q CB 1.763 30.537 28.738 0.061 0.000 1.195 122 Q HN 0.318 nan 8.270 nan 0.000 0.417 123 V N 1.933 121.928 119.914 0.136 0.000 2.328 123 V HA 0.367 4.487 4.120 0.000 0.000 0.278 123 V C 0.135 176.336 176.094 0.179 0.000 1.021 123 V CA -0.416 62.017 62.300 0.221 0.000 0.838 123 V CB 1.422 33.405 31.823 0.266 0.000 0.999 123 V HN 0.672 nan 8.190 nan 0.000 0.447 124 S N 2.639 118.456 115.700 0.193 0.000 2.566 124 S HA 0.353 4.823 4.470 0.000 0.000 0.298 124 S C 1.201 175.820 174.600 0.032 0.000 1.083 124 S CA 0.110 58.355 58.200 0.074 0.000 0.978 124 S CB 2.060 65.293 63.200 0.054 0.000 1.073 124 S HN 0.853 nan 8.310 nan 0.000 0.491 125 T N 2.292 116.757 114.554 -0.148 0.000 2.849 125 T HA -0.112 4.238 4.350 0.000 0.000 0.270 125 T C 1.140 175.811 174.700 -0.049 0.000 1.066 125 T CA 1.693 63.643 62.100 -0.250 0.000 1.130 125 T CB -0.587 68.141 68.868 -0.233 0.000 0.864 125 T HN 0.553 nan 8.240 nan 0.000 0.481 126 N N 1.639 120.331 118.700 -0.013 0.000 2.441 126 N HA 0.070 4.810 4.740 0.000 0.000 0.225 126 N C -0.584 174.931 175.510 0.009 0.000 1.208 126 N CA 0.051 53.102 53.050 0.002 0.000 0.847 126 N CB 0.027 38.515 38.487 0.002 0.000 1.121 126 N HN 0.569 nan 8.380 nan 0.000 0.479 127 E N -0.192 119.989 120.200 -0.031 0.000 2.191 127 E HA 0.186 4.536 4.350 0.000 0.000 0.274 127 E C -1.599 174.801 176.600 -0.333 0.000 0.948 127 E CA -2.029 54.245 56.400 -0.210 0.000 0.802 127 E CB 1.471 30.846 29.700 -0.542 0.000 1.137 127 E HN 0.177 nan 8.360 nan 0.000 0.397 128 P HA -0.167 nan 4.420 nan 0.000 0.220 128 P C 1.023 178.254 177.300 -0.115 0.000 1.148 128 P CA 1.205 64.255 63.100 -0.083 0.000 0.803 128 P CB -0.036 31.668 31.700 0.006 0.000 0.782 129 F N -3.139 116.752 119.950 -0.097 0.000 2.456 129 F HA 0.161 4.689 4.527 0.000 0.000 0.298 129 F C 1.823 177.536 175.800 -0.145 0.000 1.104 129 F CA -0.037 57.861 58.000 -0.170 0.000 1.435 129 F CB -1.827 36.991 39.000 -0.304 0.000 1.078 129 F HN -0.312 nan 8.300 nan 0.000 0.546 130 F N 1.600 121.372 119.950 -0.295 0.000 2.234 130 F HA -0.097 4.430 4.527 0.000 0.000 0.299 130 F C 2.068 177.857 175.800 -0.018 0.000 1.087 130 F CA 1.041 58.983 58.000 -0.096 0.000 1.340 130 F CB -1.088 37.786 39.000 -0.209 0.000 1.031 130 F HN 0.018 nan 8.300 nan 0.000 0.500 131 N N -0.094 118.696 118.700 0.149 0.000 2.348 131 N HA -0.115 4.625 4.740 0.000 0.000 0.185 131 N C 2.050 177.631 175.510 0.118 0.000 1.019 131 N CA 1.287 54.404 53.050 0.111 0.000 0.880 131 N CB -0.609 37.922 38.487 0.072 0.000 0.965 131 N HN 0.333 nan 8.380 nan 0.000 0.437 132 G N -2.729 106.143 108.800 0.120 0.000 3.020 132 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 132 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 132 G C 0.151 175.093 174.900 0.071 0.000 1.144 132 G CA -0.004 45.161 45.100 0.108 0.000 0.760 132 G HN 0.339 nan 8.290 nan 0.000 0.548 133 H N -0.606 118.376 119.070 -0.146 0.000 2.643 133 H HA 0.388 4.944 4.556 0.000 0.000 0.229 133 H C -1.555 173.484 175.328 -0.482 0.000 1.410 133 H CA -0.447 55.172 56.048 -0.715 0.000 1.458 133 H CB -0.128 29.278 29.762 -0.592 0.000 1.792 133 H HN 0.030 nan 8.280 nan 0.000 0.563 134 F N 0.980 121.017 119.950 0.146 0.000 2.593 134 F HA 0.345 4.872 4.527 0.000 0.000 0.320 134 F C -1.414 174.426 175.800 0.067 0.000 1.060 134 F CA -2.343 55.678 58.000 0.035 0.000 0.940 134 F CB 1.062 40.015 39.000 -0.079 0.000 1.268 134 F HN 0.112 nan 8.300 nan 0.000 0.475 135 P HA -0.212 nan 4.420 nan 0.000 0.217 135 P C 0.774 178.145 177.300 0.118 0.000 1.158 135 P CA 1.930 65.115 63.100 0.142 0.000 0.887 135 P CB 0.180 31.946 31.700 0.109 0.000 0.792 136 Q N -2.080 117.793 119.800 0.121 0.000 2.319 136 Q HA 0.152 4.492 4.340 0.000 0.000 0.202 136 Q C 0.341 176.391 176.000 0.083 0.000 0.896 136 Q CA 0.359 56.205 55.803 0.072 0.000 0.942 136 Q CB 0.340 29.097 28.738 0.032 0.000 1.083 136 Q HN 0.088 nan 8.270 nan 0.000 0.510 137 K N 0.600 121.094 120.400 0.156 0.000 2.690 137 K HA 0.160 4.480 4.320 0.000 0.000 0.264 137 K C -1.380 175.363 176.600 0.239 0.000 1.040 137 K CA -0.173 56.211 56.287 0.161 0.000 0.946 137 K CB 0.994 33.582 32.500 0.147 0.000 1.268 137 K HN -0.027 nan 8.250 nan 0.000 0.473 138 Q N 4.566 124.449 119.800 0.137 0.000 2.323 138 Q HA 0.323 4.664 4.340 0.000 0.000 0.257 138 Q C -0.422 175.754 176.000 0.294 0.000 1.022 138 Q CA 0.142 56.046 55.803 0.169 0.000 0.919 138 Q CB 0.912 29.505 28.738 -0.243 0.000 1.220 138 Q HN 0.465 nan 8.270 nan 0.000 0.427 139 I N 2.755 123.645 120.570 0.535 0.000 2.534 139 I HA 0.243 4.413 4.170 0.000 0.000 0.288 139 I C -0.315 176.084 176.117 0.470 0.000 1.077 139 I CA -0.722 60.859 61.300 0.469 0.000 1.051 139 I CB 2.052 40.259 38.000 0.346 0.000 1.234 139 I HN 0.527 nan 8.210 nan 0.000 0.425 140 M N 8.387 128.202 119.600 0.358 0.000 2.303 140 M HA 0.238 4.718 4.480 0.000 0.000 0.350 140 M C -2.267 173.850 176.300 -0.305 0.000 1.518 140 M CA -0.936 54.336 55.300 -0.047 0.000 1.070 140 M CB 0.510 33.128 32.600 0.030 0.000 1.910 140 M HN 0.144 nan 8.290 nan 0.000 0.458 141 P HA 0.015 nan 4.420 nan 0.000 0.262 141 P C 0.535 177.538 177.300 -0.496 0.000 1.182 141 P CA 0.280 62.869 63.100 -0.851 0.000 0.761 141 P CB 0.519 31.589 31.700 -1.050 0.000 0.795 142 G N 3.046 111.537 108.800 -0.514 0.000 2.505 142 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 142 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 142 G C 1.357 176.259 174.900 0.003 0.000 1.145 142 G CA 1.278 46.043 45.100 -0.558 0.000 0.761 142 G HN 0.508 nan 8.290 nan 0.000 0.571 143 V N -1.052 118.784 119.914 -0.129 0.000 2.626 143 V HA 0.054 4.174 4.120 0.000 0.000 0.252 143 V C 2.544 178.631 176.094 -0.011 0.000 1.067 143 V CA 1.467 63.792 62.300 0.043 0.000 1.081 143 V CB -0.393 31.418 31.823 -0.019 0.000 0.686 143 V HN 0.349 nan 8.190 nan 0.000 0.468 144 L N -0.345 120.758 121.223 -0.200 0.000 2.313 144 L HA -0.021 4.319 4.340 0.000 0.000 0.214 144 L C 2.869 179.630 176.870 -0.181 0.000 1.119 144 L CA 1.139 55.794 54.840 -0.309 0.000 0.809 144 L CB -0.464 41.208 42.059 -0.645 0.000 0.933 144 L HN 0.392 nan 8.230 nan 0.000 0.449 145 Q N 0.149 119.922 119.800 -0.045 0.000 2.123 145 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 145 Q C 2.288 178.333 176.000 0.074 0.000 0.966 145 Q CA 1.167 56.999 55.803 0.050 0.000 0.845 145 Q CB 0.003 28.854 28.738 0.187 0.000 0.907 145 Q HN 0.499 nan 8.270 nan 0.000 0.439 146 I N 0.991 121.653 120.570 0.153 0.000 2.163 146 I HA -0.298 3.872 4.170 0.000 0.000 0.243 146 I C 2.473 178.675 176.117 0.142 0.000 1.085 146 I CA 1.386 62.778 61.300 0.154 0.000 1.347 146 I CB -0.194 37.945 38.000 0.233 0.000 1.044 146 I HN 0.218 nan 8.210 nan 0.000 0.408 147 E N 1.338 121.603 120.200 0.109 0.000 2.110 147 E HA -0.198 4.152 4.350 0.000 0.000 0.193 147 E C 2.061 178.624 176.600 -0.061 0.000 0.988 147 E CA 1.642 58.083 56.400 0.068 0.000 0.804 147 E CB -0.151 29.548 29.700 -0.001 0.000 0.745 147 E HN 0.426 nan 8.360 nan 0.000 0.458 148 A N 0.475 123.240 122.820 -0.092 0.000 1.877 148 A HA -0.123 4.197 4.320 0.000 0.000 0.216 148 A C 2.338 179.872 177.584 -0.083 0.000 1.186 148 A CA 1.440 53.412 52.037 -0.107 0.000 0.620 148 A CB -0.828 18.121 19.000 -0.086 0.000 0.822 148 A HN 0.356 nan 8.150 nan 0.000 0.443 149 L N -0.846 120.348 121.223 -0.047 0.000 2.131 149 L HA -0.188 4.152 4.340 0.000 0.000 0.210 149 L C 3.028 179.864 176.870 -0.057 0.000 1.092 149 L CA 0.937 55.753 54.840 -0.040 0.000 0.759 149 L CB -0.358 41.688 42.059 -0.022 0.000 0.903 149 L HN 0.467 nan 8.230 nan 0.000 0.435 150 A N -0.823 121.950 122.820 -0.078 0.000 1.897 150 A HA -0.211 4.109 4.320 0.000 0.000 0.215 150 A C 2.186 179.641 177.584 -0.215 0.000 1.181 150 A CA 1.199 53.142 52.037 -0.157 0.000 0.620 150 A CB -0.326 18.377 19.000 -0.495 0.000 0.821 150 A HN 0.437 nan 8.150 nan 0.000 0.443 151 Q N -1.061 118.609 119.800 -0.217 0.000 2.084 151 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 151 Q C 2.091 177.950 176.000 -0.235 0.000 0.978 151 Q CA 1.431 57.056 55.803 -0.297 0.000 0.844 151 Q CB -0.304 28.210 28.738 -0.374 0.000 0.898 151 Q HN 0.574 nan 8.270 nan 0.000 0.426 152 L N 0.634 121.757 121.223 -0.168 0.000 2.012 152 L HA -0.182 4.158 4.340 0.000 0.000 0.210 152 L C 2.215 178.995 176.870 -0.150 0.000 1.073 152 L CA 1.985 56.749 54.840 -0.126 0.000 0.748 152 L CB -0.636 41.379 42.059 -0.074 0.000 0.891 152 L HN 0.149 nan 8.230 nan 0.000 0.431 153 A N -0.661 122.054 122.820 -0.175 0.000 1.908 153 A HA -0.130 4.190 4.320 0.000 0.000 0.218 153 A C 2.352 179.687 177.584 -0.414 0.000 1.181 153 A CA 1.607 53.503 52.037 -0.236 0.000 0.627 153 A CB -1.618 17.285 19.000 -0.161 0.000 0.818 153 A HN 0.533 nan 8.150 nan 0.000 0.445 154 G N -0.007 108.483 108.800 -0.517 0.000 2.442 154 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 154 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 154 G C 1.509 176.255 174.900 -0.257 0.000 1.141 154 G CA 1.179 45.986 45.100 -0.488 0.000 0.763 154 G HN 0.506 nan 8.290 nan 0.000 0.554 155 I N -0.067 120.391 120.570 -0.188 0.000 2.202 155 I HA -0.103 4.067 4.170 0.000 0.000 0.242 155 I C 2.561 178.621 176.117 -0.094 0.000 1.091 155 I CA 0.612 61.844 61.300 -0.114 0.000 1.368 155 I CB -0.230 37.712 38.000 -0.097 0.000 1.058 155 I HN 0.188 nan 8.210 nan 0.000 0.410 156 L N 0.514 121.674 121.223 -0.104 0.000 2.079 156 L HA -0.237 4.103 4.340 0.000 0.000 0.210 156 L C 2.490 179.347 176.870 -0.023 0.000 1.081 156 L CA 1.913 56.713 54.840 -0.066 0.000 0.752 156 L CB -0.616 41.406 42.059 -0.061 0.000 0.896 156 L HN 0.295 nan 8.230 nan 0.000 0.433 157 C N -0.772 118.492 119.300 -0.061 0.000 2.453 157 C HA -0.106 4.354 4.460 0.000 0.000 0.277 157 C C 2.704 177.757 174.990 0.105 0.000 1.262 157 C CA 0.802 59.853 59.018 0.056 0.000 1.718 157 C CB -1.079 26.575 27.740 -0.144 0.000 2.031 157 C HN 0.588 nan 8.230 nan 0.000 0.480 158 L N 0.434 121.659 121.223 0.004 0.000 2.131 158 L HA -0.116 4.224 4.340 0.000 0.000 0.210 158 L C 2.236 179.108 176.870 0.004 0.000 1.092 158 L CA 1.268 56.114 54.840 0.010 0.000 0.759 158 L CB -0.407 41.641 42.059 -0.018 0.000 0.903 158 L HN 0.281 nan 8.230 nan 0.000 0.435 159 K N -0.997 119.397 120.400 -0.009 0.000 2.374 159 K HA 0.182 4.502 4.320 0.000 0.000 0.196 159 K C 1.542 178.128 176.600 -0.023 0.000 1.023 159 K CA 0.215 56.488 56.287 -0.024 0.000 1.103 159 K CB 0.733 33.208 32.500 -0.042 0.000 0.848 159 K HN 0.069 nan 8.250 nan 0.000 0.528 160 S N 0.732 116.436 115.700 0.006 0.000 2.556 160 S HA 0.012 4.482 4.470 0.000 0.000 0.216 160 S C 0.349 174.885 174.600 -0.106 0.000 0.970 160 S CA -0.145 58.047 58.200 -0.014 0.000 0.912 160 S CB 0.283 63.535 63.200 0.086 0.000 0.790 160 S HN 0.336 nan 8.310 nan 0.000 0.504 171 F N 1.775 121.820 119.950 0.157 0.000 2.487 171 F HA 0.360 4.887 4.527 0.000 0.000 0.364 171 F C 0.806 176.544 175.800 -0.104 0.000 1.126 171 F CA -0.019 57.958 58.000 -0.039 0.000 1.135 171 F CB 0.814 39.824 39.000 0.016 0.000 1.127 171 F HN 0.425 nan 8.300 nan 0.000 0.559 172 A N 3.799 126.656 122.820 0.060 0.000 2.063 172 A HA 0.551 4.871 4.320 0.000 0.000 0.211 172 A C 0.997 178.494 177.584 -0.144 0.000 1.177 172 A CA 0.765 52.778 52.037 -0.040 0.000 0.759 172 A CB -0.329 18.662 19.000 -0.016 0.000 0.857 172 A HN 0.832 nan 8.150 nan 0.000 0.468 173 G N -1.937 106.730 108.800 -0.221 0.000 2.673 173 G HA2 0.511 4.471 3.960 0.000 0.000 0.292 173 G HA3 0.511 4.471 3.960 0.000 0.000 0.292 173 G C -1.876 172.839 174.900 -0.309 0.000 1.450 173 G CA 0.145 45.095 45.100 -0.250 0.000 0.837 173 G HN 0.844 nan 8.290 nan 0.000 0.505 174 V N 0.118 119.864 119.914 -0.279 0.000 3.048 174 V HA 0.817 4.937 4.120 0.000 0.000 0.303 174 V C -2.053 173.959 176.094 -0.138 0.000 1.214 174 V CA -0.610 61.574 62.300 -0.192 0.000 0.984 174 V CB 2.510 34.186 31.823 -0.245 0.000 1.054 174 V HN 1.037 nan 8.190 nan 0.000 0.430 175 D N 2.874 123.213 120.400 -0.102 0.000 2.837 175 D HA 0.626 5.266 4.640 0.000 0.000 0.220 175 D C 0.163 176.406 176.300 -0.095 0.000 1.236 175 D CA 0.855 54.802 54.000 -0.090 0.000 0.838 175 D CB 2.053 42.810 40.800 -0.072 0.000 1.647 175 D HN 1.466 nan 8.370 nan 0.000 0.486 176 G N 1.361 110.104 108.800 -0.096 0.000 2.272 176 G HA2 -0.155 3.806 3.960 0.000 0.000 0.280 176 G HA3 -0.155 3.806 3.960 0.000 0.000 0.280 176 G C -0.055 174.743 174.900 -0.171 0.000 1.067 176 G CA 0.274 45.310 45.100 -0.106 0.000 0.902 176 G HN 0.555 nan 8.290 nan 0.000 0.500 177 V N 1.272 121.044 119.914 -0.237 0.000 2.461 177 V HA 0.625 4.745 4.120 0.000 0.000 0.275 177 V C 0.475 176.274 176.094 -0.492 0.000 1.047 177 V CA -0.473 61.554 62.300 -0.455 0.000 0.955 177 V CB 1.301 32.744 31.823 -0.634 0.000 0.988 177 V HN 0.399 nan 8.190 nan 0.000 0.471 178 R N 4.185 124.382 120.500 -0.504 0.000 2.483 178 R HA 0.357 4.697 4.340 0.000 0.000 0.303 178 R C -1.239 174.862 176.300 -0.331 0.000 0.987 178 R CA -0.422 55.500 56.100 -0.296 0.000 0.881 178 R CB 1.814 32.030 30.300 -0.139 0.000 1.177 178 R HN 0.669 nan 8.270 nan 0.000 0.451 179 W N 3.695 124.987 121.300 -0.012 0.000 2.390 179 W HA 0.306 4.966 4.660 0.000 0.000 0.312 179 W C 0.854 177.372 176.519 -0.001 0.000 1.123 179 W CA -0.621 56.718 57.345 -0.009 0.000 1.202 179 W CB 1.188 30.650 29.460 0.003 0.000 1.251 179 W HN 0.335 nan 8.180 nan 0.000 0.511 180 K N 1.676 122.188 120.400 0.187 0.000 2.313 180 K HA 0.100 4.421 4.320 0.000 0.000 0.197 180 K C 0.313 176.984 176.600 0.118 0.000 1.061 180 K CA 0.564 56.919 56.287 0.113 0.000 0.980 180 K CB 1.021 33.554 32.500 0.056 0.000 0.888 180 K HN 0.342 nan 8.250 nan 0.000 0.502 181 K N 0.812 121.294 120.400 0.136 0.000 2.578 181 K HA 0.274 4.594 4.320 0.000 0.000 0.269 181 K C -3.030 173.644 176.600 0.123 0.000 0.941 181 K CA -1.380 54.974 56.287 0.111 0.000 0.847 181 K CB 2.014 34.567 32.500 0.088 0.000 1.397 181 K HN -0.279 nan 8.250 nan 0.000 0.422 182 P HA 0.098 nan 4.420 nan 0.000 0.271 182 P C -1.128 176.246 177.300 0.123 0.000 1.216 182 P CA -0.593 62.575 63.100 0.114 0.000 0.776 182 P CB 0.783 32.551 31.700 0.112 0.000 0.881 183 V N 4.257 124.253 119.914 0.138 0.000 2.394 183 V HA 0.340 4.460 4.120 0.000 0.000 0.282 183 V C 0.312 176.529 176.094 0.205 0.000 1.031 183 V CA -0.313 62.078 62.300 0.152 0.000 0.881 183 V CB 0.644 32.554 31.823 0.145 0.000 0.982 183 V HN 0.340 nan 8.190 nan 0.000 0.451 184 L N 5.612 126.936 121.223 0.170 0.000 2.323 184 L HA 0.592 4.932 4.340 0.000 0.000 0.265 184 L C -2.537 174.383 176.870 0.083 0.000 1.012 184 L CA -2.392 52.529 54.840 0.135 0.000 0.820 184 L CB 2.022 44.120 42.059 0.066 0.000 1.334 184 L HN 0.342 nan 8.230 nan 0.000 0.427 185 P HA -0.030 nan 4.420 nan 0.000 0.263 185 P C 0.776 178.048 177.300 -0.047 0.000 1.168 185 P CA 1.265 64.269 63.100 -0.159 0.000 0.759 185 P CB 0.465 31.933 31.700 -0.387 0.000 0.782 186 G N 1.616 110.414 108.800 -0.003 0.000 2.213 186 G HA2 -0.177 3.783 3.960 0.000 0.000 0.236 186 G HA3 -0.177 3.783 3.960 0.000 0.000 0.236 186 G C -0.090 174.831 174.900 0.036 0.000 0.991 186 G CA -0.251 44.854 45.100 0.009 0.000 0.629 186 G HN 0.510 nan 8.290 nan 0.000 0.517 187 D N 0.942 121.378 120.400 0.061 0.000 2.283 187 D HA 0.567 5.207 4.640 0.000 0.000 0.248 187 D C 0.260 176.607 176.300 0.079 0.000 1.072 187 D CA 0.391 54.435 54.000 0.073 0.000 0.929 187 D CB 1.197 42.053 40.800 0.095 0.000 1.182 187 D HN 0.031 nan 8.370 nan 0.000 0.433 188 T N 1.532 116.129 114.554 0.072 0.000 2.767 188 T HA 0.309 4.659 4.350 0.000 0.000 0.284 188 T C -0.161 174.591 174.700 0.086 0.000 0.973 188 T CA -0.549 61.594 62.100 0.073 0.000 0.996 188 T CB 0.597 69.500 68.868 0.059 0.000 0.927 188 T HN 0.073 nan 8.240 nan 0.000 0.456 189 L N 4.921 126.196 121.223 0.087 0.000 2.259 189 L HA 0.401 4.741 4.340 0.000 0.000 0.288 189 L C 0.125 177.049 176.870 0.090 0.000 1.051 189 L CA 0.150 55.044 54.840 0.090 0.000 0.824 189 L CB 0.295 42.400 42.059 0.077 0.000 1.206 189 L HN 0.541 nan 8.230 nan 0.000 0.429 190 T N 6.767 121.397 114.554 0.126 0.000 2.845 190 T HA 0.581 4.931 4.350 0.000 0.000 0.288 190 T C -0.051 174.761 174.700 0.187 0.000 0.980 190 T CA -0.154 62.031 62.100 0.143 0.000 1.071 190 T CB 0.684 69.643 68.868 0.151 0.000 0.941 190 T HN 0.540 nan 8.240 nan 0.000 0.487 191 M N 2.790 122.472 119.600 0.137 0.000 2.457 191 M HA 0.443 4.923 4.480 0.000 0.000 0.300 191 M C -0.643 175.728 176.300 0.118 0.000 1.141 191 M CA -0.782 54.581 55.300 0.106 0.000 0.901 191 M CB 2.736 35.360 32.600 0.040 0.000 1.687 191 M HN 0.490 nan 8.290 nan 0.000 0.449 192 Q N 1.710 121.581 119.800 0.119 0.000 2.323 192 Q HA 0.814 5.154 4.340 0.000 0.000 0.271 192 Q C -1.975 174.061 176.000 0.059 0.000 1.048 192 Q CA -0.556 55.312 55.803 0.108 0.000 0.792 192 Q CB 2.390 31.226 28.738 0.164 0.000 1.280 192 Q HN 0.859 nan 8.270 nan 0.000 0.441 193 A N 4.144 126.988 122.820 0.041 0.000 2.331 193 A HA 0.664 4.984 4.320 0.000 0.000 0.320 193 A C -1.203 176.400 177.584 0.032 0.000 1.138 193 A CA -0.808 51.243 52.037 0.024 0.000 0.790 193 A CB 1.011 20.011 19.000 -0.000 0.000 1.206 193 A HN 0.840 nan 8.150 nan 0.000 0.470 194 N N 1.788 120.508 118.700 0.034 0.000 2.372 194 N HA 0.355 5.095 4.740 0.000 0.000 0.291 194 N C -1.206 174.326 175.510 0.035 0.000 1.024 194 N CA -0.595 52.479 53.050 0.039 0.000 0.873 194 N CB 2.380 40.893 38.487 0.042 0.000 1.206 194 N HN 0.547 nan 8.380 nan 0.000 0.486 195 L N 2.564 123.811 121.223 0.041 0.000 2.360 195 L HA 0.266 4.606 4.340 0.000 0.000 0.276 195 L C 0.789 177.688 176.870 0.049 0.000 1.121 195 L CA 0.390 55.258 54.840 0.046 0.000 0.845 195 L CB 0.172 42.277 42.059 0.077 0.000 1.143 195 L HN 0.606 nan 8.230 nan 0.000 0.452 196 I N 1.901 122.495 120.570 0.040 0.000 2.685 196 I HA 0.120 4.290 4.170 0.000 0.000 0.251 196 I C 0.558 176.704 176.117 0.049 0.000 1.102 196 I CA 0.590 61.913 61.300 0.038 0.000 1.442 196 I CB 0.030 38.044 38.000 0.024 0.000 1.194 196 I HN 0.740 nan 8.210 nan 0.000 0.448 197 S N -0.397 115.330 115.700 0.046 0.000 2.564 197 S HA 0.596 5.066 4.470 0.000 0.000 0.274 197 S C -1.250 173.401 174.600 0.086 0.000 1.124 197 S CA -0.503 57.740 58.200 0.071 0.000 0.869 197 S CB 2.535 65.764 63.200 0.048 0.000 1.105 197 S HN 0.043 nan 8.310 nan 0.000 0.472 198 F N 1.747 121.715 119.950 0.029 0.000 2.828 198 F HA 0.592 5.119 4.527 0.000 0.000 0.355 198 F C -0.226 175.588 175.800 0.024 0.000 1.200 198 F CA -0.439 57.578 58.000 0.029 0.000 1.062 198 F CB 1.369 40.380 39.000 0.018 0.000 1.351 198 F HN 0.788 nan 8.300 nan 0.000 0.504 204 I N 1.392 122.008 120.570 0.077 0.000 2.498 204 I HA 0.703 4.873 4.170 0.000 0.000 0.290 204 I C 0.060 176.121 176.117 -0.094 0.000 1.032 204 I CA -0.935 60.367 61.300 0.004 0.000 1.073 204 I CB 2.239 40.247 38.000 0.015 0.000 1.251 204 I HN 0.240 nan 8.210 nan 0.000 0.426 205 A N 6.709 129.402 122.820 -0.212 0.000 2.330 205 A HA 0.751 5.071 4.320 0.000 0.000 0.327 205 A C -0.810 176.725 177.584 -0.081 0.000 1.155 205 A CA -0.595 51.219 52.037 -0.371 0.000 0.803 205 A CB 0.843 19.374 19.000 -0.782 0.000 1.208 205 A HN 0.660 nan 8.150 nan 0.000 0.477 206 K N 1.725 122.091 120.400 -0.057 0.000 2.426 206 K HA 0.635 4.955 4.320 0.000 0.000 0.254 206 K C -1.725 174.894 176.600 0.031 0.000 0.936 206 K CA -0.348 55.944 56.287 0.008 0.000 0.801 206 K CB 1.846 34.343 32.500 -0.006 0.000 1.139 206 K HN 0.558 nan 8.250 nan 0.000 0.424 207 L N 0.796 122.063 121.223 0.073 0.000 2.388 207 L HA 0.435 4.775 4.340 0.000 0.000 0.264 207 L C 0.008 176.905 176.870 0.046 0.000 0.998 207 L CA -0.583 54.297 54.840 0.066 0.000 0.817 207 L CB 1.942 44.058 42.059 0.095 0.000 1.338 207 L HN 0.480 nan 8.230 nan 0.000 0.414 208 S N 0.109 115.825 115.700 0.027 0.000 2.632 208 S HA 0.867 5.337 4.470 0.000 0.000 0.271 208 S C -0.198 174.405 174.600 0.006 0.000 1.260 208 S CA -0.018 58.187 58.200 0.008 0.000 1.010 208 S CB 1.017 64.221 63.200 0.007 0.000 0.965 208 S HN 0.858 nan 8.310 nan 0.000 0.534 209 G N 1.205 109.992 108.800 -0.021 0.000 2.719 209 G HA2 0.618 4.578 3.960 0.000 0.000 0.298 209 G HA3 0.618 4.578 3.960 0.000 0.000 0.298 209 G C -1.785 173.065 174.900 -0.083 0.000 1.411 209 G CA -0.499 44.580 45.100 -0.035 0.000 0.991 209 G HN 0.858 nan 8.290 nan 0.000 0.509 210 V N 0.309 120.167 119.914 -0.094 0.000 2.760 210 V HA 0.877 4.997 4.120 0.000 0.000 0.309 210 V C 0.407 176.334 176.094 -0.278 0.000 1.077 210 V CA -0.561 61.602 62.300 -0.228 0.000 0.910 210 V CB 1.895 33.559 31.823 -0.265 0.000 1.008 210 V HN 1.142 nan 8.190 nan 0.000 0.424 211 G N 2.301 110.877 108.800 -0.373 0.000 2.461 211 G HA2 0.727 4.687 3.960 0.000 0.000 0.323 211 G HA3 0.727 4.687 3.960 0.000 0.000 0.323 211 G C -1.751 172.910 174.900 -0.397 0.000 1.229 211 G CA -0.426 44.525 45.100 -0.248 0.000 0.941 211 G HN 0.487 nan 8.290 nan 0.000 0.477 212 Y N 0.384 120.700 120.300 0.026 0.000 2.499 212 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 212 Y C -0.156 175.767 175.900 0.038 0.000 0.987 212 Y CA -1.055 57.062 58.100 0.029 0.000 1.044 212 Y CB 2.889 41.362 38.460 0.021 0.000 1.245 212 Y HN 0.342 nan 8.280 nan 0.000 0.461 213 V N 3.217 123.252 119.914 0.201 0.000 2.443 213 V HA 0.267 4.387 4.120 0.000 0.000 0.293 213 V C -0.647 175.520 176.094 0.120 0.000 1.021 213 V CA -1.356 61.026 62.300 0.137 0.000 0.848 213 V CB 1.210 33.098 31.823 0.108 0.000 0.998 213 V HN 0.949 nan 8.190 nan 0.000 0.424 214 N N 4.339 123.093 118.700 0.091 0.000 2.725 214 N HA -0.218 4.522 4.740 0.000 0.000 0.251 214 N C 1.183 176.726 175.510 0.056 0.000 1.031 214 N CA 1.422 54.507 53.050 0.058 0.000 0.720 214 N CB -1.036 37.480 38.487 0.049 0.000 0.930 214 N HN 1.523 nan 8.380 nan 0.000 0.543 215 G N -1.397 107.434 108.800 0.052 0.000 2.205 215 G HA2 -0.349 3.611 3.960 0.000 0.000 0.261 215 G HA3 -0.349 3.611 3.960 0.000 0.000 0.261 215 G C -0.081 174.896 174.900 0.128 0.000 0.980 215 G CA 0.862 45.960 45.100 -0.004 0.000 0.632 215 G HN 0.510 nan 8.290 nan 0.000 0.533 216 K N 0.733 121.258 120.400 0.208 0.000 2.244 216 K HA 0.587 4.907 4.320 0.000 0.000 0.260 216 K C 0.218 176.961 176.600 0.237 0.000 0.951 216 K CA -0.877 55.535 56.287 0.208 0.000 0.826 216 K CB 2.952 35.522 32.500 0.116 0.000 1.108 216 K HN 0.046 nan 8.250 nan 0.000 0.433 217 V N 3.165 123.178 119.914 0.166 0.000 2.540 217 V HA -0.071 4.050 4.120 0.000 0.000 0.297 217 V C 1.413 177.491 176.094 -0.027 0.000 1.024 217 V CA 0.187 62.447 62.300 -0.067 0.000 1.105 217 V CB 0.645 32.398 31.823 -0.117 0.000 0.938 217 V HN 0.762 nan 8.190 nan 0.000 0.482 218 V N 3.009 122.888 119.914 -0.058 0.000 3.621 218 V HA 0.530 4.650 4.120 0.000 0.000 0.263 218 V C 0.426 176.533 176.094 0.021 0.000 1.272 218 V CA 0.432 62.747 62.300 0.025 0.000 1.080 218 V CB 0.183 32.049 31.823 0.072 0.000 0.816 218 V HN 0.657 nan 8.190 nan 0.000 0.451 219 I N 0.346 120.852 120.570 -0.107 0.000 2.787 219 I HA 0.535 4.705 4.170 0.000 0.000 0.294 219 I C -2.043 173.913 176.117 -0.267 0.000 1.365 219 I CA -0.540 60.635 61.300 -0.208 0.000 1.029 219 I CB 2.423 40.297 38.000 -0.209 0.000 1.313 219 I HN 0.194 nan 8.210 nan 0.000 0.431 220 N N 6.729 125.250 118.700 -0.299 0.000 2.258 220 N HA 0.688 5.428 4.740 0.000 0.000 0.299 220 N C -1.563 173.788 175.510 -0.265 0.000 1.047 220 N CA -0.550 52.354 53.050 -0.242 0.000 0.814 220 N CB 2.453 40.832 38.487 -0.180 0.000 1.413 220 N HN 0.377 nan 8.380 nan 0.000 0.478 221 I N 1.569 122.026 120.570 -0.188 0.000 2.468 221 I HA 0.195 4.365 4.170 0.000 0.000 0.285 221 I C 0.450 176.510 176.117 -0.095 0.000 1.039 221 I CA -0.266 60.941 61.300 -0.156 0.000 1.074 221 I CB 1.911 39.842 38.000 -0.116 0.000 1.228 221 I HN 0.583 nan 8.210 nan 0.000 0.436 222 S N 3.432 119.078 115.700 -0.090 0.000 2.387 222 S HA -0.038 4.432 4.470 0.000 0.000 0.226 222 S C 0.576 175.152 174.600 -0.040 0.000 1.026 222 S CA 0.887 59.052 58.200 -0.058 0.000 0.972 222 S CB 0.013 63.179 63.200 -0.057 0.000 0.814 222 S HN 0.711 nan 8.310 nan 0.000 0.477 223 E N 0.160 120.334 120.200 -0.043 0.000 2.313 223 E HA 0.351 4.701 4.350 0.000 0.000 0.280 223 E C -1.629 174.955 176.600 -0.026 0.000 0.898 223 E CA -0.163 56.219 56.400 -0.030 0.000 0.803 223 E CB 0.952 30.630 29.700 -0.038 0.000 1.286 223 E HN 0.159 nan 8.360 nan 0.000 0.401 224 M N 2.390 121.988 119.600 -0.003 0.000 2.268 224 M HA 0.398 4.878 4.480 0.000 0.000 0.344 224 M C -0.581 175.613 176.300 -0.178 0.000 1.106 224 M CA -0.490 54.793 55.300 -0.028 0.000 1.010 224 M CB 2.162 34.769 32.600 0.012 0.000 1.649 224 M HN 0.300 nan 8.290 nan 0.000 0.443 225 T N 3.144 117.520 114.554 -0.296 0.000 2.807 225 T HA 0.731 5.081 4.350 0.000 0.000 0.279 225 T C -1.118 173.312 174.700 -0.450 0.000 0.993 225 T CA -0.317 61.633 62.100 -0.250 0.000 0.970 225 T CB 0.748 69.543 68.868 -0.123 0.000 0.950 225 T HN 0.308 nan 8.240 nan 0.000 0.441 226 F N 1.231 121.184 119.950 0.006 0.000 2.577 226 F HA 0.845 5.372 4.527 0.000 0.000 0.318 226 F C 0.335 176.113 175.800 -0.038 0.000 1.065 226 F CA -0.828 57.168 58.000 -0.006 0.000 0.929 226 F CB 1.893 40.835 39.000 -0.096 0.000 1.237 226 F HN 0.717 nan 8.300 nan 0.000 0.468 227 A N 0.000 122.926 122.820 0.176 0.000 2.254 227 A HA 0.000 4.320 4.320 0.000 0.000 0.244 227 A CA 0.000 52.098 52.037 0.102 0.000 0.836 227 A CB 0.000 19.040 19.000 0.067 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486