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 1avo_1_N DATA FIRST_RESID 103 DATA SEQUENCE AVNCNEKIVV LLQRLKPEIK DVIEQLNLVT TWLQLQIPRI EDGNNFGVAV DATA SEQUENCE QEKVFELMTS LHTKLEGFHT QISKYFSERG DAVTKAAKQP HVGDYRQLVH DATA SEQUENCE ELDEAEYRDI RLMVMEIRNA YAVLYDIILK NFEKLKKPRG 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 103 A HA 0.000 nan 4.320 nan 0.000 0.244 103 A C 0.000 177.588 177.584 0.007 0.000 1.274 103 A CA 0.000 52.039 52.037 0.003 0.000 0.836 103 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 104 V N 3.416 123.332 119.914 0.004 0.000 2.364 104 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 104 V C -0.010 176.091 176.094 0.012 0.000 1.036 104 V CA -0.830 61.476 62.300 0.010 0.000 0.880 104 V CB 0.831 32.656 31.823 0.002 0.000 0.991 104 V HN 0.777 nan 8.190 nan 0.000 0.460 105 N N 2.125 120.840 118.700 0.024 0.000 2.458 105 N HA 0.418 5.157 4.740 -0.000 0.000 0.271 105 N C 0.006 175.549 175.510 0.055 0.000 1.210 105 N CA -0.496 52.573 53.050 0.033 0.000 0.978 105 N CB 1.011 39.519 38.487 0.035 0.000 1.206 105 N HN 0.612 nan 8.380 nan 0.000 0.536 106 C N 0.497 119.844 119.300 0.078 0.000 2.639 106 C HA 0.128 4.588 4.460 -0.000 0.000 0.360 106 C C 1.186 176.264 174.990 0.146 0.000 1.351 106 C CA -0.778 58.324 59.018 0.141 0.000 2.408 106 C CB -0.336 27.537 27.740 0.222 0.000 2.517 106 C HN 0.602 nan 8.230 nan 0.000 0.696 107 N N 0.875 119.692 118.700 0.194 0.000 2.401 107 N HA 0.036 4.775 4.740 -0.000 0.000 0.255 107 N C 0.816 176.424 175.510 0.164 0.000 1.110 107 N CA 0.223 53.373 53.050 0.167 0.000 0.949 107 N CB 0.447 39.048 38.487 0.190 0.000 1.110 107 N HN 0.655 nan 8.380 nan 0.000 0.490 108 E N 3.300 123.570 120.200 0.117 0.000 2.051 108 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 108 E C 1.162 177.821 176.600 0.099 0.000 0.991 108 E CA 1.312 57.775 56.400 0.105 0.000 0.799 108 E CB 0.158 29.901 29.700 0.071 0.000 0.748 108 E HN 0.642 nan 8.360 nan 0.000 0.449 109 K N 0.373 120.820 120.400 0.079 0.000 2.228 109 K HA -0.185 4.134 4.320 -0.000 0.000 0.205 109 K C 2.025 178.683 176.600 0.097 0.000 1.045 109 K CA 1.121 57.451 56.287 0.071 0.000 0.931 109 K CB -0.120 32.402 32.500 0.037 0.000 0.727 109 K HN 0.194 nan 8.250 nan 0.000 0.458 110 I N -0.147 120.488 120.570 0.109 0.000 2.429 110 I HA -0.194 3.976 4.170 -0.000 0.000 0.247 110 I C 2.079 178.262 176.117 0.109 0.000 1.099 110 I CA 0.476 61.828 61.300 0.088 0.000 1.422 110 I CB 0.024 38.051 38.000 0.045 0.000 1.112 110 I HN -0.118 nan 8.210 nan 0.000 0.430 111 V N 1.241 121.266 119.914 0.186 0.000 2.380 111 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 111 V C 2.558 178.739 176.094 0.145 0.000 1.063 111 V CA 2.179 64.618 62.300 0.233 0.000 1.055 111 V CB -0.742 31.227 31.823 0.244 0.000 0.657 111 V HN 0.500 nan 8.190 nan 0.000 0.455 112 V N -1.621 118.355 119.914 0.103 0.000 2.453 112 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 112 V C 2.148 178.277 176.094 0.058 0.000 1.048 112 V CA 1.754 64.097 62.300 0.073 0.000 1.049 112 V CB -0.650 31.207 31.823 0.058 0.000 0.672 112 V HN 0.451 nan 8.190 nan 0.000 0.457 113 L N -0.403 120.852 121.223 0.053 0.000 2.083 113 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 113 L C 2.749 179.621 176.870 0.004 0.000 1.083 113 L CA 1.710 56.561 54.840 0.018 0.000 0.752 113 L CB -0.536 41.525 42.059 0.003 0.000 0.899 113 L HN 0.321 nan 8.230 nan 0.000 0.433 114 L N -0.790 120.450 121.223 0.029 0.000 2.141 114 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 114 L C 2.731 179.640 176.870 0.064 0.000 1.094 114 L CA 0.776 55.641 54.840 0.042 0.000 0.763 114 L CB -0.449 41.678 42.059 0.114 0.000 0.908 114 L HN 0.356 nan 8.230 nan 0.000 0.437 115 Q N 0.117 119.961 119.800 0.072 0.000 2.224 115 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 115 Q C 2.193 178.218 176.000 0.041 0.000 0.970 115 Q CA 1.320 57.161 55.803 0.063 0.000 0.865 115 Q CB -0.085 28.689 28.738 0.060 0.000 0.922 115 Q HN 0.541 nan 8.270 nan 0.000 0.445 116 R N -0.610 119.906 120.500 0.027 0.000 2.189 116 R HA 0.052 4.392 4.340 -0.000 0.000 0.203 116 R C 2.085 178.390 176.300 0.007 0.000 1.012 116 R CA 0.085 56.193 56.100 0.015 0.000 1.015 116 R CB -0.046 30.258 30.300 0.006 0.000 0.938 116 R HN 0.071 nan 8.270 nan 0.000 0.472 117 L N 1.652 122.874 121.223 -0.001 0.000 2.049 117 L HA -0.030 4.310 4.340 -0.000 0.000 0.203 117 L C 1.701 178.571 176.870 -0.000 0.000 1.074 117 L CA 1.780 56.611 54.840 -0.015 0.000 0.749 117 L CB -0.251 41.778 42.059 -0.049 0.000 0.907 117 L HN -0.110 nan 8.230 nan 0.000 0.439 118 K N -0.109 120.303 120.400 0.020 0.000 2.077 118 K HA -0.213 4.107 4.320 -0.000 0.000 0.213 118 K C -0.223 176.390 176.600 0.022 0.000 1.051 118 K CA 2.298 58.605 56.287 0.033 0.000 0.929 118 K CB -1.529 31.019 32.500 0.080 0.000 0.715 118 K HN 0.395 nan 8.250 nan 0.000 0.451 119 P HA -0.121 nan 4.420 nan 0.000 0.219 119 P C 0.867 178.184 177.300 0.028 0.000 1.150 119 P CA 1.028 64.148 63.100 0.034 0.000 0.814 119 P CB 0.123 31.843 31.700 0.033 0.000 0.787 120 E N -0.563 119.652 120.200 0.027 0.000 2.150 120 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 120 E C 2.061 178.684 176.600 0.039 0.000 0.985 120 E CA 0.820 57.251 56.400 0.051 0.000 0.814 120 E CB -0.677 29.055 29.700 0.054 0.000 0.752 120 E HN 0.340 nan 8.360 nan 0.000 0.466 121 I N 0.996 121.555 120.570 -0.018 0.000 2.202 121 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 121 I C 2.626 178.657 176.117 -0.144 0.000 1.091 121 I CA 0.993 62.236 61.300 -0.094 0.000 1.368 121 I CB -0.256 37.625 38.000 -0.198 0.000 1.058 121 I HN 0.041 nan 8.210 nan 0.000 0.410 122 K N 0.990 121.322 120.400 -0.113 0.000 2.103 122 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 122 K C 1.583 178.198 176.600 0.025 0.000 1.048 122 K CA 2.003 58.280 56.287 -0.016 0.000 0.930 122 K CB -0.085 32.454 32.500 0.066 0.000 0.716 122 K HN 0.263 nan 8.250 nan 0.000 0.444 123 D N 0.400 120.826 120.400 0.043 0.000 2.097 123 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 123 D C 2.041 178.399 176.300 0.098 0.000 0.989 123 D CA 1.713 55.766 54.000 0.089 0.000 0.827 123 D CB -0.363 40.513 40.800 0.127 0.000 0.966 123 D HN 0.195 nan 8.370 nan 0.000 0.456 124 V N 1.104 121.044 119.914 0.042 0.000 2.295 124 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 124 V C 2.540 178.580 176.094 -0.089 0.000 1.049 124 V CA 1.048 63.277 62.300 -0.118 0.000 1.024 124 V CB -0.754 30.882 31.823 -0.313 0.000 0.648 124 V HN 0.108 nan 8.190 nan 0.000 0.447 125 I N 0.598 121.121 120.570 -0.079 0.000 2.264 125 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 125 I C 2.661 178.808 176.117 0.050 0.000 1.111 125 I CA 1.869 63.149 61.300 -0.033 0.000 1.382 125 I CB -1.182 36.802 38.000 -0.027 0.000 1.060 125 I HN 0.507 nan 8.210 nan 0.000 0.418 126 E N 0.234 120.466 120.200 0.053 0.000 2.076 126 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 126 E C 2.219 178.859 176.600 0.066 0.000 0.979 126 E CA 0.690 57.131 56.400 0.069 0.000 0.807 126 E CB 0.035 29.777 29.700 0.069 0.000 0.761 126 E HN 0.483 nan 8.360 nan 0.000 0.454 127 Q N 0.576 120.418 119.800 0.070 0.000 2.079 127 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 127 Q C 2.292 178.325 176.000 0.056 0.000 0.974 127 Q CA 0.752 56.603 55.803 0.080 0.000 0.840 127 Q CB -0.553 28.271 28.738 0.143 0.000 0.898 127 Q HN 0.210 nan 8.270 nan 0.000 0.430 128 L N 1.572 122.811 121.223 0.025 0.000 2.265 128 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 128 L C 1.323 178.210 176.870 0.028 0.000 1.117 128 L CA 1.488 56.333 54.840 0.008 0.000 0.782 128 L CB -0.501 41.550 42.059 -0.013 0.000 0.914 128 L HN 0.094 nan 8.230 nan 0.000 0.441 129 N N -1.401 117.329 118.700 0.051 0.000 2.336 129 N HA -0.039 4.700 4.740 -0.000 0.000 0.177 129 N C 1.639 177.180 175.510 0.052 0.000 1.018 129 N CA 0.787 53.859 53.050 0.036 0.000 0.878 129 N CB -0.138 38.379 38.487 0.051 0.000 0.997 129 N HN 0.182 nan 8.380 nan 0.000 0.433 130 L N 0.639 121.903 121.223 0.069 0.000 1.976 130 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 130 L C 2.294 179.250 176.870 0.143 0.000 1.071 130 L CA 1.072 55.969 54.840 0.095 0.000 0.746 130 L CB -1.097 41.009 42.059 0.077 0.000 0.890 130 L HN -0.075 nan 8.230 nan 0.000 0.432 131 V N -0.628 119.358 119.914 0.120 0.000 2.278 131 V HA -0.398 3.722 4.120 -0.000 0.000 0.251 131 V C 2.491 178.727 176.094 0.237 0.000 1.062 131 V CA 2.396 64.802 62.300 0.176 0.000 1.038 131 V CB -0.952 30.927 31.823 0.094 0.000 0.646 131 V HN 0.546 nan 8.190 nan 0.000 0.447 132 T N -0.627 113.978 114.554 0.086 0.000 2.684 132 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 132 T C 1.920 176.710 174.700 0.150 0.000 1.036 132 T CA 2.172 64.275 62.100 0.005 0.000 1.148 132 T CB -0.460 68.318 68.868 -0.149 0.000 0.863 132 T HN 0.609 nan 8.240 nan 0.000 0.436 133 T N 0.579 115.218 114.554 0.142 0.000 2.684 133 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 133 T C 1.469 176.270 174.700 0.168 0.000 1.036 133 T CA 1.526 63.710 62.100 0.140 0.000 1.148 133 T CB -0.563 68.373 68.868 0.112 0.000 0.863 133 T HN 0.609 nan 8.240 nan 0.000 0.436 134 W N 1.906 123.237 121.300 0.052 0.000 2.302 134 W HA -0.209 4.451 4.660 -0.000 0.000 0.320 134 W C 1.964 178.518 176.519 0.058 0.000 1.241 134 W CA 1.022 58.397 57.345 0.050 0.000 1.264 134 W CB -0.939 28.555 29.460 0.057 0.000 1.154 134 W HN 0.154 nan 8.180 nan 0.000 0.483 135 L N 1.431 122.701 121.223 0.078 0.000 2.013 135 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 135 L C 2.584 179.360 176.870 -0.157 0.000 1.073 135 L CA 2.614 57.332 54.840 -0.203 0.000 0.753 135 L CB -1.402 40.772 42.059 0.191 0.000 0.890 135 L HN 0.281 nan 8.230 nan 0.000 0.432 136 Q N -0.784 119.055 119.800 0.065 0.000 2.096 136 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 136 Q C 2.231 178.143 176.000 -0.146 0.000 0.982 136 Q CA 1.639 57.422 55.803 -0.033 0.000 0.850 136 Q CB -0.416 28.344 28.738 0.037 0.000 0.901 136 Q HN 0.524 nan 8.270 nan 0.000 0.422 137 L N 0.686 121.819 121.223 -0.151 0.000 2.450 137 L HA -0.174 4.166 4.340 -0.000 0.000 0.224 137 L C 1.932 178.648 176.870 -0.256 0.000 1.149 137 L CA 0.485 55.225 54.840 -0.168 0.000 0.816 137 L CB -0.148 41.842 42.059 -0.115 0.000 0.932 137 L HN 0.214 nan 8.230 nan 0.000 0.449 138 Q N -0.227 119.338 119.800 -0.391 0.000 2.424 138 Q HA 0.185 4.525 4.340 -0.000 0.000 0.204 138 Q C 0.581 176.405 176.000 -0.293 0.000 0.933 138 Q CA 0.309 55.850 55.803 -0.436 0.000 0.929 138 Q CB 0.125 28.437 28.738 -0.710 0.000 1.037 138 Q HN 0.414 nan 8.270 nan 0.000 0.511 139 I N 3.893 124.316 120.570 -0.245 0.000 2.587 139 I HA 0.032 4.201 4.170 -0.000 0.000 0.284 139 I C -1.690 174.332 176.117 -0.159 0.000 1.134 139 I CA -1.209 59.970 61.300 -0.201 0.000 1.410 139 I CB 0.277 38.152 38.000 -0.208 0.000 1.392 139 I HN 0.024 nan 8.210 nan 0.000 0.545 140 P HA 0.156 nan 4.420 nan 0.000 0.276 140 P C -0.388 176.859 177.300 -0.089 0.000 1.252 140 P CA -0.788 62.248 63.100 -0.105 0.000 0.802 140 P CB 0.676 32.320 31.700 -0.094 0.000 1.035 141 R N 1.214 121.672 120.500 -0.071 0.000 2.523 141 R HA 0.042 4.382 4.340 -0.000 0.000 0.281 141 R C 0.193 176.459 176.300 -0.057 0.000 0.969 141 R CA 0.001 56.066 56.100 -0.059 0.000 1.093 141 R CB -0.340 29.932 30.300 -0.046 0.000 0.917 141 R HN 0.434 nan 8.270 nan 0.000 0.408 142 I N 4.929 125.465 120.570 -0.056 0.000 2.581 142 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 142 I C 0.491 176.583 176.117 -0.040 0.000 1.129 142 I CA 1.002 62.271 61.300 -0.052 0.000 1.397 142 I CB 0.327 38.297 38.000 -0.051 0.000 1.399 142 I HN 0.575 nan 8.210 nan 0.000 0.537 143 E N 3.940 124.118 120.200 -0.036 0.000 2.359 143 E HA 0.130 4.480 4.350 -0.000 0.000 0.266 143 E C -0.004 176.583 176.600 -0.022 0.000 0.920 143 E CA -0.738 55.646 56.400 -0.027 0.000 0.788 143 E CB 1.927 31.612 29.700 -0.025 0.000 1.279 143 E HN 0.457 nan 8.360 nan 0.000 0.438 144 D N 0.400 120.790 120.400 -0.017 0.000 2.117 144 D HA -0.016 4.624 4.640 -0.000 0.000 0.198 144 D C 0.330 176.625 176.300 -0.008 0.000 0.982 144 D CA 1.053 55.045 54.000 -0.012 0.000 0.828 144 D CB 0.123 40.917 40.800 -0.011 0.000 0.967 144 D HN 0.422 nan 8.370 nan 0.000 0.464 145 G N -1.570 107.227 108.800 -0.005 0.000 2.714 145 G HA2 0.409 4.369 3.960 -0.000 0.000 0.292 145 G HA3 0.409 4.369 3.960 -0.000 0.000 0.292 145 G C -0.786 174.118 174.900 0.006 0.000 1.308 145 G CA -0.367 44.734 45.100 0.002 0.000 0.964 145 G HN 0.110 nan 8.290 nan 0.000 0.484 146 N N -0.390 118.321 118.700 0.019 0.000 2.729 146 N HA -0.149 4.591 4.740 -0.000 0.000 0.259 146 N C -0.167 175.365 175.510 0.037 0.000 1.119 146 N CA 0.569 53.639 53.050 0.033 0.000 0.679 146 N CB -1.123 37.376 38.487 0.019 0.000 0.892 146 N HN 0.504 nan 8.380 nan 0.000 0.558 147 N N 0.450 119.184 118.700 0.056 0.000 2.238 147 N HA 0.092 4.832 4.740 -0.000 0.000 0.235 147 N C 0.930 176.475 175.510 0.059 0.000 1.209 147 N CA -0.324 52.745 53.050 0.033 0.000 0.879 147 N CB -0.116 38.375 38.487 0.007 0.000 1.136 147 N HN 0.364 nan 8.380 nan 0.000 0.517 148 F N 2.308 122.243 119.950 -0.024 0.000 2.075 148 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 148 F C 2.246 178.033 175.800 -0.023 0.000 1.113 148 F CA 1.682 59.671 58.000 -0.019 0.000 1.218 148 F CB -0.663 38.329 39.000 -0.013 0.000 0.984 148 F HN 0.063 nan 8.300 nan 0.000 0.472 149 G N 0.039 108.728 108.800 -0.185 0.000 2.440 149 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 149 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 149 G C 1.808 176.557 174.900 -0.251 0.000 1.154 149 G CA 1.297 46.237 45.100 -0.267 0.000 0.767 149 G HN 0.369 nan 8.290 nan 0.000 0.552 150 V N 1.440 121.254 119.914 -0.168 0.000 2.407 150 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 150 V C 3.307 179.298 176.094 -0.172 0.000 1.055 150 V CA 1.956 64.164 62.300 -0.152 0.000 1.049 150 V CB -0.768 30.991 31.823 -0.107 0.000 0.662 150 V HN 0.490 nan 8.190 nan 0.000 0.455 151 A N -0.337 122.367 122.820 -0.194 0.000 1.933 151 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 151 A C 2.382 179.825 177.584 -0.235 0.000 1.175 151 A CA 2.010 53.939 52.037 -0.181 0.000 0.628 151 A CB -0.593 18.320 19.000 -0.144 0.000 0.814 151 A HN 0.349 nan 8.150 nan 0.000 0.444 152 V N -0.026 119.654 119.914 -0.390 0.000 2.358 152 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 152 V C 2.610 178.612 176.094 -0.154 0.000 1.047 152 V CA 2.211 64.317 62.300 -0.322 0.000 1.035 152 V CB -0.878 30.691 31.823 -0.423 0.000 0.658 152 V HN 0.661 nan 8.190 nan 0.000 0.452 153 Q N -0.279 119.433 119.800 -0.147 0.000 2.119 153 Q HA -0.220 4.119 4.340 -0.000 0.000 0.201 153 Q C 2.206 178.208 176.000 0.004 0.000 0.972 153 Q CA 1.629 57.392 55.803 -0.068 0.000 0.847 153 Q CB -0.193 28.472 28.738 -0.121 0.000 0.903 153 Q HN 0.702 nan 8.270 nan 0.000 0.433 154 E N 0.821 120.987 120.200 -0.055 0.000 2.153 154 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 154 E C 1.848 178.486 176.600 0.063 0.000 0.988 154 E CA 0.961 57.349 56.400 -0.019 0.000 0.811 154 E CB 0.026 29.684 29.700 -0.070 0.000 0.746 154 E HN 0.082 nan 8.360 nan 0.000 0.466 155 K N 0.884 121.298 120.400 0.023 0.000 2.103 155 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 155 K C 1.883 178.521 176.600 0.062 0.000 1.052 155 K CA 0.672 56.980 56.287 0.035 0.000 0.945 155 K CB -0.016 32.484 32.500 0.001 0.000 0.722 155 K HN -0.080 nan 8.250 nan 0.000 0.443 156 V N 0.673 120.629 119.914 0.070 0.000 2.358 156 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 156 V C 1.982 178.120 176.094 0.073 0.000 1.047 156 V CA 1.699 64.042 62.300 0.070 0.000 1.035 156 V CB -0.593 31.281 31.823 0.085 0.000 0.658 156 V HN 0.263 nan 8.190 nan 0.000 0.452 157 F N 1.068 121.012 119.950 -0.011 0.000 2.126 157 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 157 F C 2.445 178.240 175.800 -0.009 0.000 1.096 157 F CA 2.124 60.117 58.000 -0.012 0.000 1.255 157 F CB -0.171 38.809 39.000 -0.034 0.000 0.997 157 F HN 0.209 nan 8.300 nan 0.000 0.479 158 E N -0.152 120.165 120.200 0.195 0.000 2.097 158 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 158 E C 2.106 178.716 176.600 0.016 0.000 1.000 158 E CA 1.534 57.996 56.400 0.103 0.000 0.804 158 E CB -0.411 29.335 29.700 0.077 0.000 0.740 158 E HN 0.444 nan 8.360 nan 0.000 0.454 159 L N 0.291 121.512 121.223 -0.003 0.000 2.027 159 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 159 L C 2.235 179.061 176.870 -0.072 0.000 1.074 159 L CA 1.579 56.403 54.840 -0.025 0.000 0.745 159 L CB -0.186 41.868 42.059 -0.009 0.000 0.898 159 L HN 0.116 nan 8.230 nan 0.000 0.433 160 M N -0.884 118.632 119.600 -0.139 0.000 2.106 160 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 160 M C 2.077 178.273 176.300 -0.172 0.000 1.068 160 M CA 2.366 57.550 55.300 -0.193 0.000 1.100 160 M CB -0.790 31.597 32.600 -0.356 0.000 1.351 160 M HN 0.312 nan 8.290 nan 0.000 0.404 161 T N 0.191 114.630 114.554 -0.192 0.000 2.833 161 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 161 T C 1.932 176.621 174.700 -0.017 0.000 1.054 161 T CA 1.702 63.745 62.100 -0.094 0.000 1.135 161 T CB -0.140 68.708 68.868 -0.035 0.000 0.869 161 T HN 0.418 nan 8.240 nan 0.000 0.466 162 S N 1.495 117.178 115.700 -0.027 0.000 2.362 162 S HA 0.125 4.595 4.470 -0.000 0.000 0.221 162 S C 2.070 176.640 174.600 -0.050 0.000 1.032 162 S CA 0.566 58.752 58.200 -0.024 0.000 0.973 162 S CB -0.486 62.702 63.200 -0.021 0.000 0.849 162 S HN 0.335 nan 8.310 nan 0.000 0.465 163 L N 1.379 122.563 121.223 -0.065 0.000 2.013 163 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 163 L C 2.770 179.562 176.870 -0.130 0.000 1.073 163 L CA 1.833 56.608 54.840 -0.108 0.000 0.753 163 L CB -0.813 41.182 42.059 -0.106 0.000 0.890 163 L HN 0.496 nan 8.230 nan 0.000 0.432 164 H N -0.055 118.920 119.070 -0.158 0.000 2.293 164 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 164 H C 2.155 177.392 175.328 -0.152 0.000 1.082 164 H CA 2.152 58.108 56.048 -0.153 0.000 1.308 164 H CB 0.112 29.802 29.762 -0.119 0.000 1.375 164 H HN 0.237 nan 8.280 nan 0.000 0.495 165 T N 1.066 115.618 114.554 -0.003 0.000 2.653 165 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 165 T C 2.063 176.662 174.700 -0.169 0.000 1.035 165 T CA 2.032 64.105 62.100 -0.046 0.000 1.154 165 T CB -0.185 68.682 68.868 -0.002 0.000 0.862 165 T HN 0.387 nan 8.240 nan 0.000 0.441 166 K N 0.561 120.839 120.400 -0.203 0.000 2.009 166 K HA -0.051 4.269 4.320 -0.000 0.000 0.210 166 K C 2.218 178.432 176.600 -0.643 0.000 1.049 166 K CA 1.330 57.445 56.287 -0.287 0.000 0.929 166 K CB -0.291 32.073 32.500 -0.227 0.000 0.714 166 K HN 0.314 nan 8.250 nan 0.000 0.440 167 L N 0.476 121.251 121.223 -0.746 0.000 2.217 167 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 167 L C 2.474 178.915 176.870 -0.714 0.000 1.107 167 L CA 0.838 55.045 54.840 -1.056 0.000 0.783 167 L CB -0.333 41.311 42.059 -0.691 0.000 0.919 167 L HN 0.358 nan 8.230 nan 0.000 0.442 168 E N 0.675 120.556 120.200 -0.533 0.000 2.153 168 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 168 E C 2.212 178.742 176.600 -0.116 0.000 0.988 168 E CA 1.057 57.264 56.400 -0.322 0.000 0.811 168 E CB -0.064 29.441 29.700 -0.325 0.000 0.746 168 E HN 0.464 nan 8.360 nan 0.000 0.466 169 G N 0.530 109.255 108.800 -0.125 0.000 2.418 169 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 169 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 169 G C 1.164 176.187 174.900 0.204 0.000 1.158 169 G CA 0.665 45.792 45.100 0.046 0.000 0.771 169 G HN 0.218 nan 8.290 nan 0.000 0.545 170 F N 0.913 120.840 119.950 -0.038 0.000 2.115 170 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 170 F C 2.287 178.088 175.800 0.002 0.000 1.092 170 F CA 1.067 59.039 58.000 -0.048 0.000 1.245 170 F CB -1.542 37.394 39.000 -0.106 0.000 0.995 170 F HN 0.321 nan 8.300 nan 0.000 0.481 171 H N -0.550 118.617 119.070 0.162 0.000 2.289 171 H HA -0.218 4.338 4.556 -0.000 0.000 0.294 171 H C 2.358 177.737 175.328 0.085 0.000 1.095 171 H CA 2.432 58.535 56.048 0.092 0.000 1.256 171 H CB 0.044 29.829 29.762 0.038 0.000 1.359 171 H HN 0.336 nan 8.280 nan 0.000 0.487 172 T N -1.938 112.753 114.554 0.228 0.000 2.985 172 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 172 T C 1.747 176.520 174.700 0.121 0.000 1.076 172 T CA 0.874 63.059 62.100 0.140 0.000 1.135 172 T CB -0.066 68.860 68.868 0.097 0.000 0.890 172 T HN 0.416 nan 8.240 nan 0.000 0.480 173 Q N 0.396 120.266 119.800 0.117 0.000 2.368 173 Q HA 0.066 4.406 4.340 -0.000 0.000 0.210 173 Q C 2.031 178.065 176.000 0.057 0.000 0.982 173 Q CA 1.082 56.928 55.803 0.071 0.000 0.884 173 Q CB -0.500 28.262 28.738 0.039 0.000 0.933 173 Q HN 0.622 nan 8.270 nan 0.000 0.460 174 I N -0.413 120.210 120.570 0.089 0.000 2.333 174 I HA -0.188 3.982 4.170 -0.000 0.000 0.246 174 I C 2.064 178.287 176.117 0.176 0.000 1.106 174 I CA 0.694 62.053 61.300 0.099 0.000 1.411 174 I CB 0.018 38.104 38.000 0.144 0.000 1.082 174 I HN 0.042 nan 8.210 nan 0.000 0.420 175 S N 0.546 116.366 115.700 0.201 0.000 2.368 175 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 175 S C 1.985 176.688 174.600 0.171 0.000 1.029 175 S CA 1.119 59.463 58.200 0.239 0.000 0.988 175 S CB -0.214 63.080 63.200 0.157 0.000 0.838 175 S HN 0.324 nan 8.310 nan 0.000 0.462 176 K N 0.282 120.748 120.400 0.110 0.000 2.103 176 K HA -0.211 4.108 4.320 -0.000 0.000 0.207 176 K C 2.061 178.693 176.600 0.052 0.000 1.048 176 K CA 1.392 57.722 56.287 0.071 0.000 0.930 176 K CB -0.317 32.219 32.500 0.061 0.000 0.716 176 K HN 0.415 nan 8.250 nan 0.000 0.444 177 Y N 0.760 120.990 120.300 -0.117 0.000 2.070 177 Y HA -0.264 4.286 4.550 -0.000 0.000 0.280 177 Y C 1.686 177.447 175.900 -0.232 0.000 1.148 177 Y CA 1.850 59.807 58.100 -0.238 0.000 1.125 177 Y CB -0.789 37.411 38.460 -0.433 0.000 0.975 177 Y HN 0.011 nan 8.280 nan 0.000 0.492 178 F N -0.368 119.432 119.950 -0.250 0.000 2.216 178 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 178 F C 3.033 178.707 175.800 -0.209 0.000 1.085 178 F CA 1.650 59.450 58.000 -0.333 0.000 1.326 178 F CB -1.227 37.692 39.000 -0.135 0.000 1.027 178 F HN 0.167 nan 8.300 nan 0.000 0.497 179 S N -0.459 115.266 115.700 0.042 0.000 2.371 179 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 179 S C 2.019 176.595 174.600 -0.039 0.000 1.029 179 S CA 1.147 59.354 58.200 0.012 0.000 0.978 179 S CB -0.218 62.999 63.200 0.029 0.000 0.833 179 S HN 0.430 nan 8.310 nan 0.000 0.466 180 E N 0.515 120.682 120.200 -0.055 0.000 2.072 180 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 180 E C 2.451 178.994 176.600 -0.095 0.000 0.985 180 E CA 0.711 57.078 56.400 -0.055 0.000 0.801 180 E CB -0.130 29.556 29.700 -0.022 0.000 0.750 180 E HN 0.384 nan 8.360 nan 0.000 0.452 181 R N 0.214 120.606 120.500 -0.181 0.000 2.062 181 R HA -0.104 4.235 4.340 -0.000 0.000 0.231 181 R C 2.470 178.689 176.300 -0.135 0.000 1.136 181 R CA 1.358 57.336 56.100 -0.204 0.000 0.948 181 R CB -0.504 29.542 30.300 -0.423 0.000 0.845 181 R HN 0.202 nan 8.270 nan 0.000 0.430 182 G N 0.970 109.706 108.800 -0.107 0.000 2.505 182 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 182 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 182 G C 0.838 175.690 174.900 -0.080 0.000 1.145 182 G CA 1.413 46.472 45.100 -0.068 0.000 0.761 182 G HN 0.355 nan 8.290 nan 0.000 0.571 183 D N 0.832 121.181 120.400 -0.085 0.000 2.117 183 D HA 0.035 4.675 4.640 -0.000 0.000 0.198 183 D C 2.808 179.020 176.300 -0.147 0.000 0.982 183 D CA 1.182 55.120 54.000 -0.102 0.000 0.828 183 D CB -0.564 40.184 40.800 -0.085 0.000 0.967 183 D HN 0.323 nan 8.370 nan 0.000 0.464 184 A N 0.643 123.384 122.820 -0.132 0.000 1.877 184 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 184 A C 2.510 179.999 177.584 -0.157 0.000 1.186 184 A CA 1.332 53.280 52.037 -0.149 0.000 0.620 184 A CB -0.870 18.078 19.000 -0.087 0.000 0.822 184 A HN 0.138 nan 8.150 nan 0.000 0.443 185 V N -0.220 119.623 119.914 -0.118 0.000 2.332 185 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 185 V C 2.762 178.796 176.094 -0.100 0.000 1.055 185 V CA 2.547 64.790 62.300 -0.095 0.000 1.038 185 V CB -1.285 30.494 31.823 -0.073 0.000 0.651 185 V HN 0.626 nan 8.190 nan 0.000 0.450 186 T N -0.376 114.111 114.554 -0.113 0.000 2.652 186 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 186 T C 1.948 176.555 174.700 -0.153 0.000 1.039 186 T CA 1.746 63.781 62.100 -0.109 0.000 1.153 186 T CB -0.234 68.574 68.868 -0.100 0.000 0.863 186 T HN 0.479 nan 8.240 nan 0.000 0.428 187 K N 0.971 121.205 120.400 -0.277 0.000 2.057 187 K HA 0.023 4.343 4.320 -0.000 0.000 0.207 187 K C 2.696 179.098 176.600 -0.330 0.000 1.049 187 K CA 1.107 57.122 56.287 -0.454 0.000 0.931 187 K CB -0.333 31.544 32.500 -1.039 0.000 0.714 187 K HN 0.280 nan 8.250 nan 0.000 0.440 188 A N 1.795 124.480 122.820 -0.226 0.000 1.892 188 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 188 A C 2.411 180.010 177.584 0.025 0.000 1.188 188 A CA 2.188 54.239 52.037 0.023 0.000 0.631 188 A CB -0.821 18.190 19.000 0.018 0.000 0.822 188 A HN 0.365 nan 8.150 nan 0.000 0.447 189 A N -0.395 122.414 122.820 -0.018 0.000 1.858 189 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 189 A C 2.104 179.699 177.584 0.019 0.000 1.190 189 A CA 1.811 53.850 52.037 0.002 0.000 0.617 189 A CB -0.467 18.523 19.000 -0.015 0.000 0.827 189 A HN 0.539 nan 8.150 nan 0.000 0.443 190 K N -0.653 119.745 120.400 -0.003 0.000 2.283 190 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 190 K C -0.032 176.622 176.600 0.089 0.000 1.048 190 K CA 0.852 57.154 56.287 0.026 0.000 0.948 190 K CB 0.079 32.576 32.500 -0.005 0.000 0.742 190 K HN 0.427 nan 8.250 nan 0.000 0.458 191 Q N -0.006 119.852 119.800 0.096 0.000 3.075 191 Q HA 0.137 4.477 4.340 -0.000 0.000 0.318 191 Q C -2.250 173.781 176.000 0.052 0.000 0.907 191 Q CA -1.432 54.436 55.803 0.108 0.000 0.882 191 Q CB 1.185 29.976 28.738 0.088 0.000 1.386 191 Q HN 0.098 nan 8.270 nan 0.000 0.408 192 P HA -0.193 nan 4.420 nan 0.000 0.225 192 P C 0.721 178.088 177.300 0.112 0.000 1.148 192 P CA 1.327 64.495 63.100 0.113 0.000 0.779 192 P CB 0.092 31.861 31.700 0.115 0.000 0.780 193 H N -1.796 117.301 119.070 0.045 0.000 2.512 193 H HA 0.181 4.737 4.556 -0.000 0.000 0.279 193 H C 0.433 175.763 175.328 0.004 0.000 0.999 193 H CA -0.262 55.800 56.048 0.023 0.000 1.283 193 H CB -0.916 28.856 29.762 0.017 0.000 1.421 193 H HN -0.183 nan 8.280 nan 0.000 0.554 194 V N 2.505 122.164 119.914 -0.425 0.000 2.372 194 V HA 0.192 4.311 4.120 -0.000 0.000 0.261 194 V C 1.484 177.450 176.094 -0.213 0.000 1.055 194 V CA 0.344 62.419 62.300 -0.375 0.000 0.930 194 V CB 0.963 32.452 31.823 -0.557 0.000 1.031 194 V HN 0.693 nan 8.190 nan 0.000 0.479 195 G N 2.900 111.611 108.800 -0.147 0.000 2.572 195 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 195 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 195 G C 0.803 175.653 174.900 -0.084 0.000 1.133 195 G CA 0.335 45.392 45.100 -0.072 0.000 0.791 195 G HN 0.752 nan 8.290 nan 0.000 0.538 196 D N -0.326 119.958 120.400 -0.192 0.000 2.219 196 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 196 D C 1.607 177.850 176.300 -0.096 0.000 0.970 196 D CA 0.664 54.559 54.000 -0.174 0.000 0.851 196 D CB -0.064 40.579 40.800 -0.261 0.000 0.943 196 D HN 0.332 nan 8.370 nan 0.000 0.488 197 Y N 0.742 121.009 120.300 -0.055 0.000 2.314 197 Y HA 0.054 4.604 4.550 -0.000 0.000 0.293 197 Y C 2.107 177.961 175.900 -0.077 0.000 1.129 197 Y CA 0.459 58.520 58.100 -0.065 0.000 1.201 197 Y CB -0.275 38.140 38.460 -0.075 0.000 0.999 197 Y HN -0.108 nan 8.280 nan 0.000 0.541 198 R N -0.586 119.967 120.500 0.088 0.000 2.090 198 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 198 R C 2.180 178.478 176.300 -0.004 0.000 1.110 198 R CA 0.973 57.086 56.100 0.021 0.000 0.973 198 R CB -0.144 30.198 30.300 0.071 0.000 0.869 198 R HN 0.239 nan 8.270 nan 0.000 0.440 199 Q N 0.419 120.257 119.800 0.064 0.000 2.187 199 Q HA -0.072 4.267 4.340 -0.000 0.000 0.199 199 Q C 2.086 178.117 176.000 0.053 0.000 0.957 199 Q CA 0.848 56.715 55.803 0.108 0.000 0.857 199 Q CB -0.058 28.723 28.738 0.071 0.000 0.929 199 Q HN 0.191 nan 8.270 nan 0.000 0.453 200 L N 0.262 121.505 121.223 0.034 0.000 1.989 200 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 200 L C 2.244 179.107 176.870 -0.011 0.000 1.071 200 L CA 1.569 56.432 54.840 0.038 0.000 0.749 200 L CB -0.996 41.117 42.059 0.091 0.000 0.890 200 L HN -0.054 nan 8.230 nan 0.000 0.431 201 V N 0.091 119.945 119.914 -0.099 0.000 2.324 201 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 201 V C 2.616 178.622 176.094 -0.147 0.000 1.060 201 V CA 2.154 64.351 62.300 -0.173 0.000 1.042 201 V CB -1.094 30.538 31.823 -0.319 0.000 0.650 201 V HN 0.595 nan 8.190 nan 0.000 0.450 202 H N -0.481 118.617 119.070 0.047 0.000 2.462 202 H HA -0.007 4.549 4.556 -0.000 0.000 0.292 202 H C 2.356 177.707 175.328 0.040 0.000 1.049 202 H CA 1.102 57.174 56.048 0.040 0.000 1.334 202 H CB 0.014 29.790 29.762 0.023 0.000 1.404 202 H HN 0.484 nan 8.280 nan 0.000 0.544 203 E N 0.824 121.096 120.200 0.120 0.000 2.152 203 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 203 E C 2.536 179.183 176.600 0.078 0.000 0.983 203 E CA 0.127 56.578 56.400 0.085 0.000 0.818 203 E CB -0.070 29.668 29.700 0.062 0.000 0.758 203 E HN 0.431 nan 8.360 nan 0.000 0.467 204 L N 1.165 122.440 121.223 0.086 0.000 2.046 204 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 204 L C 2.040 179.008 176.870 0.163 0.000 1.077 204 L CA 1.145 56.060 54.840 0.126 0.000 0.747 204 L CB -0.397 41.742 42.059 0.133 0.000 0.896 204 L HN -0.018 nan 8.230 nan 0.000 0.432 205 D N 0.052 120.558 120.400 0.177 0.000 2.097 205 D HA -0.178 4.461 4.640 -0.000 0.000 0.195 205 D C 2.135 178.476 176.300 0.068 0.000 0.989 205 D CA 1.122 55.209 54.000 0.145 0.000 0.827 205 D CB -0.087 40.813 40.800 0.168 0.000 0.966 205 D HN 0.338 nan 8.370 nan 0.000 0.456 206 E N 0.302 120.547 120.200 0.076 0.000 2.110 206 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 206 E C 2.023 178.666 176.600 0.072 0.000 0.988 206 E CA 0.943 57.382 56.400 0.066 0.000 0.804 206 E CB -0.002 29.728 29.700 0.049 0.000 0.745 206 E HN 0.190 nan 8.360 nan 0.000 0.458 207 A N 1.068 123.909 122.820 0.034 0.000 1.929 207 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 207 A C 2.004 179.545 177.584 -0.072 0.000 1.176 207 A CA 1.439 53.473 52.037 -0.004 0.000 0.628 207 A CB -0.286 18.713 19.000 -0.001 0.000 0.816 207 A HN 0.099 nan 8.150 nan 0.000 0.444 208 E N -1.015 119.097 120.200 -0.146 0.000 2.110 208 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 208 E C 1.669 178.124 176.600 -0.242 0.000 0.988 208 E CA 1.526 57.720 56.400 -0.343 0.000 0.804 208 E CB -0.517 28.658 29.700 -0.875 0.000 0.745 208 E HN 0.695 nan 8.360 nan 0.000 0.458 209 Y N 0.744 120.913 120.300 -0.217 0.000 2.200 209 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 209 Y C 2.045 177.867 175.900 -0.130 0.000 1.137 209 Y CA 1.895 59.902 58.100 -0.155 0.000 1.163 209 Y CB 0.002 38.401 38.460 -0.101 0.000 0.988 209 Y HN -0.064 nan 8.280 nan 0.000 0.518 210 R N 0.032 120.492 120.500 -0.068 0.000 2.115 210 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 210 R C 1.582 177.755 176.300 -0.213 0.000 1.111 210 R CA 1.374 57.398 56.100 -0.126 0.000 0.976 210 R CB -0.250 30.045 30.300 -0.009 0.000 0.870 210 R HN 0.424 nan 8.270 nan 0.000 0.445 211 D N 0.717 120.985 120.400 -0.220 0.000 2.123 211 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 211 D C 1.949 178.055 176.300 -0.325 0.000 0.976 211 D CA 0.885 54.733 54.000 -0.253 0.000 0.831 211 D CB -0.133 40.520 40.800 -0.244 0.000 0.974 211 D HN 0.151 nan 8.370 nan 0.000 0.469 212 I N 0.828 121.190 120.570 -0.347 0.000 2.118 212 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 212 I C 2.647 178.565 176.117 -0.331 0.000 1.070 212 I CA 1.172 62.267 61.300 -0.343 0.000 1.327 212 I CB -0.255 37.539 38.000 -0.344 0.000 1.034 212 I HN -0.043 nan 8.210 nan 0.000 0.405 213 R N 1.192 121.461 120.500 -0.384 0.000 2.083 213 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 213 R C 2.374 178.544 176.300 -0.216 0.000 1.137 213 R CA 1.531 57.450 56.100 -0.302 0.000 0.951 213 R CB -0.242 29.856 30.300 -0.336 0.000 0.851 213 R HN 0.325 nan 8.270 nan 0.000 0.434 214 L N 0.072 121.162 121.223 -0.222 0.000 2.083 214 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 214 L C 2.543 179.275 176.870 -0.229 0.000 1.083 214 L CA 1.253 55.984 54.840 -0.183 0.000 0.752 214 L CB -0.175 41.779 42.059 -0.175 0.000 0.899 214 L HN 0.365 nan 8.230 nan 0.000 0.433 215 M N -1.478 117.897 119.600 -0.374 0.000 2.175 215 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 215 M C 2.234 178.417 176.300 -0.195 0.000 1.063 215 M CA 1.191 56.166 55.300 -0.541 0.000 1.119 215 M CB -0.290 31.846 32.600 -0.774 0.000 1.377 215 M HN 0.088 nan 8.290 nan 0.000 0.415 216 V N 0.339 120.159 119.914 -0.156 0.000 2.427 216 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 216 V C 2.363 178.442 176.094 -0.024 0.000 1.051 216 V CA 1.625 63.885 62.300 -0.066 0.000 1.048 216 V CB -0.532 31.240 31.823 -0.085 0.000 0.666 216 V HN 0.503 nan 8.190 nan 0.000 0.456 217 M N -0.268 119.302 119.600 -0.049 0.000 2.086 217 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 217 M C 2.144 178.454 176.300 0.018 0.000 1.067 217 M CA 1.878 57.166 55.300 -0.020 0.000 1.116 217 M CB -0.152 32.423 32.600 -0.041 0.000 1.348 217 M HN 0.309 nan 8.290 nan 0.000 0.407 218 E N -0.106 120.117 120.200 0.038 0.000 2.347 218 E HA -0.102 4.247 4.350 -0.000 0.000 0.196 218 E C 1.750 178.412 176.600 0.103 0.000 1.008 218 E CA 0.752 57.212 56.400 0.100 0.000 0.852 218 E CB 0.002 29.826 29.700 0.206 0.000 0.783 218 E HN 0.597 nan 8.360 nan 0.000 0.505 219 I N 0.300 120.934 120.570 0.107 0.000 2.494 219 I HA -0.154 4.016 4.170 -0.000 0.000 0.250 219 I C 2.625 178.786 176.117 0.074 0.000 1.112 219 I CA 0.408 61.737 61.300 0.049 0.000 1.438 219 I CB -0.121 37.935 38.000 0.094 0.000 1.111 219 I HN -0.002 nan 8.210 nan 0.000 0.431 220 R N 1.511 122.089 120.500 0.130 0.000 2.083 220 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 220 R C 1.971 178.354 176.300 0.138 0.000 1.137 220 R CA 2.124 58.328 56.100 0.173 0.000 0.951 220 R CB -0.270 30.079 30.300 0.082 0.000 0.851 220 R HN 0.313 nan 8.270 nan 0.000 0.434 221 N N 0.583 119.325 118.700 0.071 0.000 2.205 221 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 221 N C 1.490 177.019 175.510 0.032 0.000 1.015 221 N CA 1.508 54.587 53.050 0.048 0.000 0.862 221 N CB -0.339 38.168 38.487 0.032 0.000 0.986 221 N HN 0.393 nan 8.380 nan 0.000 0.429 222 A N -0.096 122.712 122.820 -0.021 0.000 1.897 222 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 222 A C 1.815 179.371 177.584 -0.047 0.000 1.181 222 A CA 0.753 52.736 52.037 -0.091 0.000 0.620 222 A CB -0.732 18.133 19.000 -0.225 0.000 0.821 222 A HN 0.217 nan 8.150 nan 0.000 0.443 223 Y N 0.176 120.482 120.300 0.009 0.000 2.181 223 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 223 Y C 2.927 178.850 175.900 0.037 0.000 1.146 223 Y CA 0.845 58.952 58.100 0.013 0.000 1.164 223 Y CB -0.714 37.736 38.460 -0.017 0.000 0.982 223 Y HN 0.328 nan 8.280 nan 0.000 0.515 224 A N -0.397 122.535 122.820 0.185 0.000 1.858 224 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 224 A C 2.428 180.104 177.584 0.153 0.000 1.190 224 A CA 2.078 54.194 52.037 0.131 0.000 0.617 224 A CB -1.264 17.783 19.000 0.080 0.000 0.827 224 A HN 0.220 nan 8.150 nan 0.000 0.443 225 V N 0.012 119.988 119.914 0.103 0.000 2.407 225 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 225 V C 2.523 178.672 176.094 0.091 0.000 1.055 225 V CA 1.828 64.177 62.300 0.082 0.000 1.049 225 V CB -0.659 31.191 31.823 0.045 0.000 0.662 225 V HN 0.549 nan 8.190 nan 0.000 0.455 226 L N -1.410 119.872 121.223 0.098 0.000 2.027 226 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 226 L C 2.476 179.427 176.870 0.136 0.000 1.074 226 L CA 2.067 56.963 54.840 0.094 0.000 0.745 226 L CB -0.470 41.638 42.059 0.081 0.000 0.898 226 L HN 0.464 nan 8.230 nan 0.000 0.433 227 Y N 1.011 121.339 120.300 0.047 0.000 2.097 227 Y HA -0.372 4.177 4.550 -0.000 0.000 0.282 227 Y C 2.275 178.190 175.900 0.024 0.000 1.152 227 Y CA 2.208 60.324 58.100 0.027 0.000 1.136 227 Y CB -0.370 38.104 38.460 0.024 0.000 0.975 227 Y HN 0.326 nan 8.280 nan 0.000 0.498 228 D N 0.069 120.576 120.400 0.178 0.000 2.106 228 D HA -0.282 4.358 4.640 -0.000 0.000 0.191 228 D C 2.233 178.526 176.300 -0.012 0.000 0.997 228 D CA 2.210 56.247 54.000 0.062 0.000 0.834 228 D CB -0.530 40.345 40.800 0.126 0.000 0.956 228 D HN 0.532 nan 8.370 nan 0.000 0.448 229 I N -0.069 120.517 120.570 0.027 0.000 2.315 229 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 229 I C 1.798 177.938 176.117 0.038 0.000 1.117 229 I CA 0.774 62.093 61.300 0.032 0.000 1.404 229 I CB 0.017 38.044 38.000 0.044 0.000 1.071 229 I HN 0.156 nan 8.210 nan 0.000 0.419 230 I N 0.360 120.950 120.570 0.034 0.000 2.315 230 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 230 I C 2.469 178.632 176.117 0.076 0.000 1.117 230 I CA 1.102 62.464 61.300 0.105 0.000 1.404 230 I CB -0.913 37.135 38.000 0.080 0.000 1.071 230 I HN 0.299 nan 8.210 nan 0.000 0.419 231 L N 1.084 122.225 121.223 -0.136 0.000 1.976 231 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 231 L C 2.536 179.389 176.870 -0.029 0.000 1.071 231 L CA 1.867 56.591 54.840 -0.194 0.000 0.746 231 L CB -1.032 40.770 42.059 -0.428 0.000 0.890 231 L HN 0.264 nan 8.230 nan 0.000 0.432 232 K N -0.045 120.344 120.400 -0.017 0.000 2.113 232 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 232 K C 0.973 177.616 176.600 0.073 0.000 1.047 232 K CA 1.230 57.535 56.287 0.029 0.000 0.928 232 K CB -0.084 32.434 32.500 0.030 0.000 0.716 232 K HN 0.426 nan 8.250 nan 0.000 0.446 233 N N -0.171 118.586 118.700 0.096 0.000 2.328 233 N HA 0.031 4.771 4.740 -0.000 0.000 0.247 233 N C 0.415 176.012 175.510 0.146 0.000 1.165 233 N CA -0.025 53.083 53.050 0.097 0.000 0.873 233 N CB 0.346 38.866 38.487 0.054 0.000 1.125 233 N HN 0.043 nan 8.380 nan 0.000 0.513 234 F N 2.294 122.264 119.950 0.034 0.000 2.134 234 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 234 F C 2.332 178.182 175.800 0.083 0.000 1.097 234 F CA 1.467 59.511 58.000 0.074 0.000 1.264 234 F CB 0.207 39.228 39.000 0.036 0.000 1.001 234 F HN 0.103 nan 8.300 nan 0.000 0.479 235 E N 0.073 120.362 120.200 0.148 0.000 2.035 235 E HA -0.279 4.071 4.350 -0.000 0.000 0.204 235 E C 2.159 178.736 176.600 -0.039 0.000 1.025 235 E CA 1.802 58.238 56.400 0.061 0.000 0.835 235 E CB -0.047 29.706 29.700 0.088 0.000 0.764 235 E HN 0.252 nan 8.360 nan 0.000 0.457 236 K N 0.079 120.461 120.400 -0.030 0.000 2.217 236 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 236 K C 2.242 178.755 176.600 -0.146 0.000 1.051 236 K CA 0.557 56.796 56.287 -0.079 0.000 0.952 236 K CB -0.080 32.365 32.500 -0.092 0.000 0.736 236 K HN 0.264 nan 8.250 nan 0.000 0.453 237 L N 0.540 121.669 121.223 -0.157 0.000 2.109 237 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 237 L C 2.587 179.257 176.870 -0.334 0.000 1.086 237 L CA 1.171 55.893 54.840 -0.197 0.000 0.760 237 L CB -0.292 41.736 42.059 -0.052 0.000 0.910 237 L HN 0.103 nan 8.230 nan 0.000 0.437 238 K N 0.541 120.697 120.400 -0.406 0.000 2.137 238 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 238 K C 0.283 176.754 176.600 -0.214 0.000 1.052 238 K CA 0.877 56.946 56.287 -0.364 0.000 0.961 238 K CB 0.422 32.645 32.500 -0.461 0.000 0.741 238 K HN 0.065 nan 8.250 nan 0.000 0.452 239 K N 1.010 121.315 120.400 -0.158 0.000 2.753 239 K HA 0.181 4.501 4.320 -0.000 0.000 0.185 239 K C -2.310 174.243 176.600 -0.078 0.000 1.071 239 K CA -1.352 54.880 56.287 -0.092 0.000 0.999 239 K CB 1.752 34.225 32.500 -0.044 0.000 1.244 239 K HN 0.020 nan 8.250 nan 0.000 0.594 240 P HA -0.159 nan 4.420 nan 0.000 0.223 240 P C 0.432 177.709 177.300 -0.039 0.000 1.144 240 P CA 1.069 64.116 63.100 -0.087 0.000 0.783 240 P CB 0.361 31.989 31.700 -0.120 0.000 0.771 241 R N -1.757 118.724 120.500 -0.031 0.000 2.453 241 R HA 0.404 4.744 4.340 -0.000 0.000 0.233 241 R C 0.886 177.188 176.300 0.003 0.000 0.895 241 R CA 0.570 56.665 56.100 -0.007 0.000 1.028 241 R CB 1.102 31.392 30.300 -0.017 0.000 1.255 241 R HN 0.210 nan 8.270 nan 0.000 0.571 242 G N 0.000 108.798 108.800 -0.003 0.000 5.446 242 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 242 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 242 G CA 0.000 45.104 45.100 0.006 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925