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 1hv5_1_A DATA FIRST_RESID 101 DATA SEQUENCE MFVLSGGRWE KTDLTYRILR FPWQLVREQV RQTVAEALQV WSEVTPLTFT DATA SEQUENCE EVHEGRADIM IDFARYWHGD NLPFDGPGGI LAHAFFPKTH REGDVHFDYD DATA SEQUENCE ETWTIGDNQG TDLLQVAAHE FGHVLGLQHT TAAKALMSPF YTFRYPLSLS DATA SEQUENCE PDDRRGIQHL YG 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.116 176.300 -0.307 0.000 1.140 101 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 101 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 102 F N 1.681 121.700 119.950 0.115 0.000 2.551 102 F HA 0.814 5.341 4.527 0.000 0.000 0.316 102 F C -0.738 175.270 175.800 0.347 0.000 1.089 102 F CA -0.839 57.293 58.000 0.219 0.000 0.915 102 F CB 2.242 41.358 39.000 0.194 0.000 1.186 102 F HN 0.308 nan 8.300 nan 0.000 0.456 103 V N 5.187 125.389 119.914 0.480 0.000 2.709 103 V HA 0.547 4.668 4.120 0.000 0.000 0.308 103 V C -1.434 174.661 176.094 0.001 0.000 1.062 103 V CA -0.887 61.565 62.300 0.255 0.000 0.901 103 V CB 1.898 33.800 31.823 0.132 0.000 1.003 103 V HN 0.633 nan 8.190 nan 0.000 0.425 104 L N 5.897 126.858 121.223 -0.436 0.000 2.410 104 L HA 0.666 5.006 4.340 0.000 0.000 0.273 104 L C 0.115 176.747 176.870 -0.397 0.000 1.144 104 L CA 1.248 55.578 54.840 -0.850 0.000 0.863 104 L CB 1.087 42.491 42.059 -1.092 0.000 1.140 104 L HN 0.885 nan 8.230 nan 0.000 0.463 105 S N 3.525 119.027 115.700 -0.331 0.000 2.652 105 S HA 0.559 5.030 4.470 0.000 0.000 0.273 105 S C 0.129 174.611 174.600 -0.197 0.000 1.172 105 S CA -0.056 58.010 58.200 -0.224 0.000 1.009 105 S CB 0.420 63.524 63.200 -0.160 0.000 1.094 105 S HN 1.538 nan 8.310 nan 0.000 0.471 106 G N 2.704 111.389 108.800 -0.191 0.000 2.160 106 G HA2 0.092 4.052 3.960 0.000 0.000 0.244 106 G HA3 0.092 4.052 3.960 0.000 0.000 0.244 106 G C 1.419 176.229 174.900 -0.151 0.000 1.022 106 G CA 0.900 45.905 45.100 -0.159 0.000 0.741 106 G HN 2.329 nan 8.290 nan 0.000 0.508 107 G N -1.253 107.434 108.800 -0.187 0.000 2.205 107 G HA2 -0.223 3.737 3.960 0.000 0.000 0.261 107 G HA3 -0.223 3.737 3.960 0.000 0.000 0.261 107 G C 0.371 175.146 174.900 -0.207 0.000 0.980 107 G CA 1.298 46.289 45.100 -0.181 0.000 0.632 107 G HN 1.476 nan 8.290 nan 0.000 0.533 108 R N -0.827 119.544 120.500 -0.215 0.000 2.778 108 R HA 0.562 4.903 4.340 0.000 0.000 0.277 108 R C -0.873 175.288 176.300 -0.232 0.000 0.977 108 R CA -1.169 54.830 56.100 -0.168 0.000 0.950 108 R CB 0.805 31.067 30.300 -0.063 0.000 1.165 108 R HN 0.117 nan 8.270 nan 0.000 0.474 109 W N 3.538 124.823 121.300 -0.025 0.000 2.481 109 W HA 0.201 4.861 4.660 0.001 0.000 0.320 109 W C 0.067 176.618 176.519 0.054 0.000 1.209 109 W CA -0.222 57.122 57.345 -0.002 0.000 1.400 109 W CB 0.757 30.160 29.460 -0.095 0.000 1.361 109 W HN 0.271 nan 8.180 nan 0.000 0.456 110 E N 2.346 122.699 120.200 0.256 0.000 2.232 110 E HA 0.376 4.726 4.350 0.000 0.000 0.264 110 E C -0.564 176.210 176.600 0.290 0.000 0.973 110 E CA -1.238 55.288 56.400 0.210 0.000 0.849 110 E CB 1.410 31.160 29.700 0.084 0.000 1.198 110 E HN 0.108 nan 8.360 nan 0.000 0.407 111 K N 0.260 120.779 120.400 0.197 0.000 2.143 111 K HA 0.184 4.504 4.320 0.000 0.000 0.272 111 K C 1.018 177.628 176.600 0.018 0.000 1.001 111 K CA -0.079 56.268 56.287 0.101 0.000 0.915 111 K CB 0.836 33.375 32.500 0.065 0.000 1.047 111 K HN 0.559 nan 8.250 nan 0.000 0.458 112 T N -2.820 111.701 114.554 -0.055 0.000 3.022 112 T HA 0.100 4.450 4.350 0.000 0.000 0.250 112 T C -0.023 174.579 174.700 -0.164 0.000 1.060 112 T CA -0.169 61.880 62.100 -0.084 0.000 1.013 112 T CB 0.073 68.897 68.868 -0.075 0.000 0.982 112 T HN 0.301 nan 8.240 nan 0.000 0.508 113 D N 2.391 122.700 120.400 -0.152 0.000 2.316 113 D HA 0.469 5.110 4.640 0.000 0.000 0.245 113 D C -0.176 176.051 176.300 -0.123 0.000 1.171 113 D CA -0.067 53.836 54.000 -0.161 0.000 0.856 113 D CB 1.389 42.112 40.800 -0.128 0.000 1.090 113 D HN 0.425 nan 8.370 nan 0.000 0.476 114 L N 1.047 122.172 121.223 -0.164 0.000 2.301 114 L HA 0.548 4.888 4.340 0.000 0.000 0.264 114 L C 0.774 177.704 176.870 0.099 0.000 1.016 114 L CA -0.966 53.852 54.840 -0.037 0.000 0.821 114 L CB 2.000 44.038 42.059 -0.035 0.000 1.346 114 L HN 0.263 nan 8.230 nan 0.000 0.429 115 T N -1.932 112.705 114.554 0.139 0.000 2.940 115 T HA 0.738 5.088 4.350 0.000 0.000 0.288 115 T C -0.943 173.909 174.700 0.254 0.000 1.033 115 T CA -0.604 61.586 62.100 0.149 0.000 1.033 115 T CB 1.736 70.624 68.868 0.032 0.000 1.079 115 T HN 0.545 nan 8.240 nan 0.000 0.496 116 Y N -0.946 119.367 120.300 0.021 0.000 2.571 116 Y HA 0.831 5.382 4.550 0.001 0.000 0.341 116 Y C -0.833 175.039 175.900 -0.047 0.000 1.076 116 Y CA -1.612 56.480 58.100 -0.014 0.000 1.029 116 Y CB 1.586 40.007 38.460 -0.066 0.000 1.308 116 Y HN 1.011 nan 8.280 nan 0.000 0.461 117 R N 2.808 123.308 120.500 0.000 0.000 2.574 117 R HA 0.686 5.026 4.340 0.000 0.000 0.288 117 R C -2.072 174.239 176.300 0.018 0.000 1.004 117 R CA -0.669 55.374 56.100 -0.094 0.000 0.895 117 R CB 1.461 31.720 30.300 -0.069 0.000 1.191 117 R HN 0.913 nan 8.270 nan 0.000 0.444 118 I N 7.021 127.578 120.570 -0.022 0.000 2.291 118 I HA 0.090 4.260 4.170 0.000 0.000 0.292 118 I C 1.079 177.169 176.117 -0.046 0.000 1.064 118 I CA -0.339 60.919 61.300 -0.070 0.000 1.269 118 I CB 1.231 39.061 38.000 -0.282 0.000 1.418 118 I HN 0.682 nan 8.210 nan 0.000 0.485 119 L N 5.644 126.875 121.223 0.013 0.000 2.044 119 L HA 0.072 4.412 4.340 0.000 0.000 0.205 119 L C 1.002 177.939 176.870 0.111 0.000 1.075 119 L CA 1.187 56.069 54.840 0.070 0.000 0.747 119 L CB -0.257 41.846 42.059 0.074 0.000 0.903 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 R N -1.647 118.905 120.500 0.087 0.000 2.740 120 R HA 0.492 4.832 4.340 0.000 0.000 0.273 120 R C -1.611 174.720 176.300 0.053 0.000 0.998 120 R CA -0.717 55.492 56.100 0.182 0.000 0.900 120 R CB 2.107 32.510 30.300 0.172 0.000 1.223 120 R HN -0.243 nan 8.270 nan 0.000 0.466 121 F N 1.500 121.447 119.950 -0.005 0.000 2.497 121 F HA 0.499 5.026 4.527 0.001 0.000 0.331 121 F C -1.686 173.838 175.800 -0.460 0.000 1.060 121 F CA -2.376 55.441 58.000 -0.304 0.000 0.989 121 F CB 0.848 39.731 39.000 -0.193 0.000 1.245 121 F HN 0.248 nan 8.300 nan 0.000 0.486 122 P HA -0.008 nan 4.420 nan 0.000 0.275 122 P C 0.343 177.534 177.300 -0.182 0.000 1.228 122 P CA -0.309 62.401 63.100 -0.650 0.000 0.786 122 P CB 0.816 31.863 31.700 -1.089 0.000 0.927 123 W N 3.083 124.302 121.300 -0.135 0.000 2.518 123 W HA -0.041 4.620 4.660 0.000 0.000 0.273 123 W C 0.487 176.971 176.519 -0.058 0.000 1.247 123 W CA 0.444 57.763 57.345 -0.042 0.000 1.288 123 W CB -1.294 28.171 29.460 0.008 0.000 1.107 123 W HN 0.249 nan 8.180 nan 0.000 0.586 124 Q N 1.373 120.623 119.800 -0.916 0.000 2.435 124 Q HA 0.187 4.528 4.340 0.000 0.000 0.207 124 Q C 0.527 176.324 176.000 -0.338 0.000 0.956 124 Q CA 0.794 56.097 55.803 -0.833 0.000 0.917 124 Q CB -0.136 27.992 28.738 -1.016 0.000 0.997 124 Q HN 0.264 nan 8.270 nan 0.000 0.497 125 L N 0.408 121.487 121.223 -0.241 0.000 2.346 125 L HA 0.448 4.788 4.340 0.000 0.000 0.274 125 L C -0.379 176.440 176.870 -0.085 0.000 1.007 125 L CA -1.587 53.169 54.840 -0.140 0.000 0.818 125 L CB 1.781 43.756 42.059 -0.140 0.000 1.284 125 L HN -0.109 nan 8.230 nan 0.000 0.424 126 V N -0.058 119.819 119.914 -0.061 0.000 2.614 126 V HA 0.264 4.384 4.120 0.000 0.000 0.291 126 V C 1.338 177.389 176.094 -0.071 0.000 1.049 126 V CA -0.310 61.953 62.300 -0.063 0.000 1.038 126 V CB 0.733 32.528 31.823 -0.046 0.000 0.980 126 V HN 0.758 nan 8.190 nan 0.000 0.481 127 R N 2.262 122.664 120.500 -0.164 0.000 2.134 127 R HA -0.264 4.077 4.340 0.000 0.000 0.248 127 R C 2.233 178.519 176.300 -0.022 0.000 1.143 127 R CA 2.546 58.495 56.100 -0.251 0.000 0.957 127 R CB -0.396 29.554 30.300 -0.582 0.000 0.867 127 R HN 1.029 nan 8.270 nan 0.000 0.441 128 E N 0.767 120.948 120.200 -0.031 0.000 2.118 128 E HA -0.262 4.089 4.350 0.000 0.000 0.195 128 E C 1.906 178.538 176.600 0.053 0.000 0.992 128 E CA 1.237 57.651 56.400 0.024 0.000 0.804 128 E CB -0.256 29.446 29.700 0.004 0.000 0.741 128 E HN 0.454 nan 8.360 nan 0.000 0.458 129 Q N 0.515 120.335 119.800 0.033 0.000 2.123 129 Q HA -0.063 4.278 4.340 0.000 0.000 0.199 129 Q C 2.396 178.427 176.000 0.051 0.000 0.966 129 Q CA 1.352 57.175 55.803 0.035 0.000 0.845 129 Q CB 0.206 28.950 28.738 0.011 0.000 0.907 129 Q HN 0.233 nan 8.270 nan 0.000 0.439 130 V N 0.802 120.762 119.914 0.077 0.000 2.453 130 V HA -0.225 3.895 4.120 0.000 0.000 0.247 130 V C 2.154 178.326 176.094 0.130 0.000 1.048 130 V CA 1.552 63.898 62.300 0.077 0.000 1.049 130 V CB -0.447 31.462 31.823 0.144 0.000 0.672 130 V HN 0.287 nan 8.190 nan 0.000 0.457 131 R N -0.236 120.391 120.500 0.212 0.000 2.073 131 R HA -0.176 4.164 4.340 0.000 0.000 0.234 131 R C 2.403 178.796 176.300 0.154 0.000 1.134 131 R CA 1.631 57.861 56.100 0.216 0.000 0.952 131 R CB -0.341 30.099 30.300 0.233 0.000 0.850 131 R HN 0.579 nan 8.270 nan 0.000 0.433 132 Q N -0.467 119.401 119.800 0.113 0.000 2.119 132 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 132 Q C 1.960 178.004 176.000 0.072 0.000 0.972 132 Q CA 1.720 57.575 55.803 0.087 0.000 0.847 132 Q CB 0.048 28.826 28.738 0.067 0.000 0.903 132 Q HN 0.325 nan 8.270 nan 0.000 0.433 133 T N 0.314 114.907 114.554 0.064 0.000 2.701 133 T HA -0.110 4.240 4.350 0.000 0.000 0.263 133 T C 1.988 176.723 174.700 0.058 0.000 1.040 133 T CA 1.152 63.280 62.100 0.047 0.000 1.147 133 T CB -0.285 68.596 68.868 0.022 0.000 0.865 133 T HN 0.039 nan 8.240 nan 0.000 0.426 134 V N 1.685 121.646 119.914 0.078 0.000 2.324 134 V HA -0.223 3.897 4.120 0.000 0.000 0.250 134 V C 2.815 178.934 176.094 0.041 0.000 1.060 134 V CA 1.852 64.238 62.300 0.144 0.000 1.042 134 V CB -1.091 30.836 31.823 0.173 0.000 0.650 134 V HN 0.550 nan 8.190 nan 0.000 0.450 135 A N -0.860 121.981 122.820 0.035 0.000 1.898 135 A HA -0.240 4.080 4.320 0.000 0.000 0.216 135 A C 2.285 179.846 177.584 -0.039 0.000 1.181 135 A CA 1.768 53.794 52.037 -0.018 0.000 0.620 135 A CB -0.466 18.594 19.000 0.100 0.000 0.819 135 A HN 0.613 nan 8.150 nan 0.000 0.442 136 E N -0.232 119.970 120.200 0.003 0.000 2.204 136 E HA -0.064 4.286 4.350 0.000 0.000 0.194 136 E C 1.951 178.527 176.600 -0.041 0.000 0.989 136 E CA 0.797 57.188 56.400 -0.014 0.000 0.824 136 E CB -0.161 29.541 29.700 0.002 0.000 0.756 136 E HN 0.554 nan 8.360 nan 0.000 0.477 137 A N 0.378 123.207 122.820 0.015 0.000 2.016 137 A HA -0.049 4.271 4.320 0.000 0.000 0.217 137 A C 1.910 179.554 177.584 0.100 0.000 1.162 137 A CA 0.459 52.538 52.037 0.071 0.000 0.662 137 A CB -0.110 19.013 19.000 0.205 0.000 0.812 137 A HN 0.261 nan 8.150 nan 0.000 0.450 138 L N -0.428 120.745 121.223 -0.084 0.000 2.179 138 L HA -0.023 4.317 4.340 0.000 0.000 0.208 138 L C 2.406 179.173 176.870 -0.171 0.000 1.096 138 L CA 1.822 56.400 54.840 -0.437 0.000 0.779 138 L CB -0.781 40.594 42.059 -1.140 0.000 0.922 138 L HN 0.606 nan 8.230 nan 0.000 0.443 139 Q N -1.228 118.515 119.800 -0.095 0.000 2.230 139 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 139 Q C 2.192 178.143 176.000 -0.082 0.000 0.963 139 Q CA 1.142 56.935 55.803 -0.016 0.000 0.866 139 Q CB 0.115 28.843 28.738 -0.016 0.000 0.931 139 Q HN 0.332 nan 8.270 nan 0.000 0.452 140 V N -0.294 119.481 119.914 -0.231 0.000 2.720 140 V HA -0.199 3.921 4.120 0.000 0.000 0.256 140 V C 0.907 176.722 176.094 -0.466 0.000 1.082 140 V CA 1.606 63.657 62.300 -0.414 0.000 1.101 140 V CB -0.324 31.113 31.823 -0.645 0.000 0.693 140 V HN 0.516 nan 8.190 nan 0.000 0.479 141 W N -0.093 121.201 121.300 -0.010 0.000 2.588 141 W HA 0.027 4.687 4.660 0.000 0.000 0.277 141 W C 2.817 179.346 176.519 0.016 0.000 1.221 141 W CA 0.829 58.168 57.345 -0.009 0.000 1.355 141 W CB -0.483 28.977 29.460 0.001 0.000 1.083 141 W HN 0.300 nan 8.180 nan 0.000 0.581 142 S N 0.544 116.431 115.700 0.311 0.000 2.442 142 S HA -0.188 4.283 4.470 0.000 0.000 0.236 142 S C 1.330 175.975 174.600 0.074 0.000 1.007 142 S CA 1.404 59.732 58.200 0.214 0.000 0.965 142 S CB -0.477 62.888 63.200 0.276 0.000 0.773 142 S HN 0.378 nan 8.310 nan 0.000 0.504 143 E N 0.836 121.060 120.200 0.041 0.000 2.208 143 E HA -0.025 4.325 4.350 0.000 0.000 0.193 143 E C 1.400 178.001 176.600 0.001 0.000 0.988 143 E CA 1.263 57.664 56.400 0.001 0.000 0.828 143 E CB -0.034 29.646 29.700 -0.034 0.000 0.763 143 E HN 0.697 nan 8.360 nan 0.000 0.478 144 V N -1.383 118.540 119.914 0.016 0.000 3.085 144 V HA 0.264 4.384 4.120 0.000 0.000 0.345 144 V C 0.060 176.140 176.094 -0.023 0.000 1.397 144 V CA -0.037 62.271 62.300 0.013 0.000 1.165 144 V CB -0.086 31.759 31.823 0.037 0.000 1.153 144 V HN 0.102 nan 8.190 nan 0.000 0.495 145 T N -3.356 111.167 114.554 -0.053 0.000 2.816 145 T HA 0.588 4.939 4.350 0.000 0.000 0.299 145 T C -2.475 172.181 174.700 -0.073 0.000 1.230 145 T CA -0.758 61.253 62.100 -0.148 0.000 1.007 145 T CB 1.807 70.451 68.868 -0.374 0.000 1.289 145 T HN 0.021 nan 8.240 nan 0.000 0.508 146 P HA 0.236 nan 4.420 nan 0.000 0.245 146 P C 0.174 177.428 177.300 -0.077 0.000 1.212 146 P CA -0.090 62.996 63.100 -0.023 0.000 0.774 146 P CB -0.012 31.708 31.700 0.034 0.000 0.999 147 L N 0.612 121.755 121.223 -0.132 0.000 2.417 147 L HA 0.303 4.644 4.340 0.000 0.000 0.268 147 L C 0.869 177.493 176.870 -0.409 0.000 1.158 147 L CA -0.074 54.592 54.840 -0.290 0.000 0.819 147 L CB 0.483 42.326 42.059 -0.359 0.000 1.112 147 L HN -0.050 nan 8.230 nan 0.000 0.458 148 T N -1.537 112.678 114.554 -0.566 0.000 2.907 148 T HA 0.699 5.049 4.350 0.000 0.000 0.292 148 T C -0.772 173.497 174.700 -0.718 0.000 1.043 148 T CA -0.673 61.154 62.100 -0.455 0.000 1.003 148 T CB 1.597 70.351 68.868 -0.191 0.000 1.084 148 T HN 0.146 nan 8.240 nan 0.000 0.483 149 F N 0.585 120.553 119.950 0.029 0.000 2.493 149 F HA 0.612 5.139 4.527 0.000 0.000 0.329 149 F C 0.393 176.327 175.800 0.224 0.000 1.126 149 F CA -0.652 57.411 58.000 0.105 0.000 0.937 149 F CB 2.555 41.532 39.000 -0.038 0.000 1.146 149 F HN 0.606 nan 8.300 nan 0.000 0.442 150 T N 1.725 116.502 114.554 0.371 0.000 2.824 150 T HA 0.286 4.636 4.350 0.000 0.000 0.282 150 T C -0.762 173.826 174.700 -0.186 0.000 0.993 150 T CA -0.820 61.366 62.100 0.143 0.000 0.967 150 T CB 1.727 70.621 68.868 0.042 0.000 0.960 150 T HN 0.599 nan 8.240 nan 0.000 0.441 151 E N 2.493 122.453 120.200 -0.401 0.000 2.259 151 E HA 0.478 4.828 4.350 0.000 0.000 0.281 151 E C -0.351 175.938 176.600 -0.519 0.000 1.027 151 E CA -0.748 55.151 56.400 -0.836 0.000 0.838 151 E CB 0.631 29.943 29.700 -0.647 0.000 1.066 151 E HN 0.502 nan 8.360 nan 0.000 0.401 152 V N 2.166 121.737 119.914 -0.572 0.000 2.864 152 V HA 0.452 4.572 4.120 0.000 0.000 0.314 152 V C -0.532 175.239 176.094 -0.538 0.000 1.073 152 V CA -0.609 61.475 62.300 -0.360 0.000 0.956 152 V CB 1.720 33.446 31.823 -0.162 0.000 1.023 152 V HN 0.854 nan 8.190 nan 0.000 0.435 153 H N 1.082 120.131 119.070 -0.035 0.000 2.674 153 H HA 0.474 5.030 4.556 0.001 0.000 0.274 153 H C 0.026 175.363 175.328 0.015 0.000 1.121 153 H CA 0.247 56.296 56.048 0.001 0.000 1.132 153 H CB 0.384 30.154 29.762 0.013 0.000 1.606 153 H HN 0.916 nan 8.280 nan 0.000 0.558 154 E N -1.168 119.072 120.200 0.067 0.000 2.423 154 E HA 0.515 4.865 4.350 0.000 0.000 0.280 154 E C -0.037 176.580 176.600 0.029 0.000 1.030 154 E CA -1.111 55.323 56.400 0.057 0.000 0.812 154 E CB 1.525 31.264 29.700 0.065 0.000 1.313 154 E HN 0.132 nan 8.360 nan 0.000 0.456 155 G N 0.903 109.721 108.800 0.030 0.000 2.749 155 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 155 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 155 G C -0.737 174.170 174.900 0.012 0.000 1.364 155 G CA -0.202 44.912 45.100 0.023 0.000 0.888 155 G HN 0.564 nan 8.290 nan 0.000 0.566 156 R N 0.113 120.621 120.500 0.013 0.000 2.349 156 R HA 0.631 4.971 4.340 0.000 0.000 0.299 156 R C 0.595 176.907 176.300 0.019 0.000 1.027 156 R CA 0.179 56.282 56.100 0.006 0.000 0.958 156 R CB 1.383 31.687 30.300 0.006 0.000 1.047 156 R HN 1.024 nan 8.270 nan 0.000 0.468 157 A N 1.470 124.303 122.820 0.021 0.000 2.347 157 A HA 0.283 4.604 4.320 0.000 0.000 0.301 157 A C 0.178 177.801 177.584 0.065 0.000 1.163 157 A CA -0.712 51.347 52.037 0.037 0.000 0.860 157 A CB 0.799 19.814 19.000 0.025 0.000 1.367 157 A HN 0.677 nan 8.150 nan 0.000 0.461 158 D N -0.435 120.019 120.400 0.089 0.000 2.178 158 D HA 0.011 4.651 4.640 0.000 0.000 0.202 158 D C 0.083 176.452 176.300 0.116 0.000 0.974 158 D CA 1.662 55.725 54.000 0.106 0.000 0.841 158 D CB 0.026 40.896 40.800 0.117 0.000 0.953 158 D HN 0.416 nan 8.370 nan 0.000 0.478 159 I N 1.280 121.928 120.570 0.130 0.000 2.439 159 I HA 0.148 4.318 4.170 0.000 0.000 0.285 159 I C -0.492 175.688 176.117 0.105 0.000 1.021 159 I CA -0.460 60.905 61.300 0.108 0.000 1.091 159 I CB 1.871 39.927 38.000 0.094 0.000 1.242 159 I HN -0.328 nan 8.210 nan 0.000 0.439 160 M N 7.259 126.890 119.600 0.052 0.000 2.149 160 M HA 0.517 4.998 4.480 0.000 0.000 0.342 160 M C -0.520 175.833 176.300 0.088 0.000 1.068 160 M CA -0.346 54.989 55.300 0.059 0.000 0.991 160 M CB 1.387 34.002 32.600 0.024 0.000 1.596 160 M HN 0.392 nan 8.290 nan 0.000 0.439 161 I N 2.388 123.040 120.570 0.136 0.000 2.377 161 I HA 0.389 4.559 4.170 0.000 0.000 0.293 161 I C -0.381 175.831 176.117 0.159 0.000 0.987 161 I CA -0.359 61.046 61.300 0.176 0.000 1.185 161 I CB 1.789 39.933 38.000 0.240 0.000 1.341 161 I HN 0.505 nan 8.210 nan 0.000 0.455 162 D N 4.760 125.272 120.400 0.186 0.000 2.661 162 D HA 0.454 5.095 4.640 0.000 0.000 0.228 162 D C -1.542 174.787 176.300 0.049 0.000 1.183 162 D CA -0.373 53.700 54.000 0.122 0.000 0.844 162 D CB 1.971 42.771 40.800 -0.001 0.000 1.555 162 D HN 0.138 nan 8.370 nan 0.000 0.453 163 F N 1.349 121.334 119.950 0.059 0.000 2.325 163 F HA 0.684 5.211 4.527 0.001 0.000 0.369 163 F C 0.511 176.350 175.800 0.065 0.000 1.095 163 F CA -0.340 57.727 58.000 0.113 0.000 1.082 163 F CB 1.527 40.611 39.000 0.139 0.000 1.289 163 F HN 0.318 nan 8.300 nan 0.000 0.462 164 A N 4.545 127.447 122.820 0.135 0.000 2.435 164 A HA 0.971 5.291 4.320 0.000 0.000 0.296 164 A C -0.940 176.735 177.584 0.151 0.000 1.147 164 A CA -1.015 51.021 52.037 -0.001 0.000 0.775 164 A CB 1.742 20.502 19.000 -0.401 0.000 1.340 164 A HN 0.728 nan 8.150 nan 0.000 0.427 165 R N 0.090 120.698 120.500 0.180 0.000 2.621 165 R HA 0.693 5.033 4.340 0.000 0.000 0.292 165 R C -0.803 175.780 176.300 0.471 0.000 0.969 165 R CA -0.470 55.819 56.100 0.315 0.000 0.887 165 R CB 0.760 31.288 30.300 0.380 0.000 1.180 165 R HN 0.859 nan 8.270 nan 0.000 0.450 166 Y N -0.055 120.475 120.300 0.383 0.000 2.903 166 Y HA -0.364 4.186 4.550 0.000 0.000 0.466 166 Y C -0.054 176.009 175.900 0.272 0.000 1.201 166 Y CA 0.973 59.250 58.100 0.294 0.000 2.493 166 Y CB -0.580 38.109 38.460 0.383 0.000 1.237 166 Y HN 0.613 nan 8.280 nan 0.000 0.633 167 W N 4.621 126.198 121.300 0.461 0.000 2.715 167 W HA -0.010 4.650 4.660 0.000 0.000 0.351 167 W C 0.756 177.445 176.519 0.283 0.000 1.406 167 W CA 1.256 58.759 57.345 0.263 0.000 1.354 167 W CB -0.458 29.086 29.460 0.140 0.000 1.453 167 W HN 0.453 nan 8.180 nan 0.000 0.572 168 H N 1.251 120.455 119.070 0.223 0.000 2.575 168 H HA 0.286 4.843 4.556 0.000 0.000 0.256 168 H C 1.187 176.595 175.328 0.134 0.000 1.162 168 H CA -0.538 55.603 56.048 0.155 0.000 0.969 168 H CB -0.055 29.761 29.762 0.090 0.000 1.796 168 H HN 0.555 nan 8.280 nan 0.000 0.607 169 G N 2.774 111.578 108.800 0.006 0.000 2.341 169 G HA2 -0.242 3.718 3.960 0.000 0.000 0.278 169 G HA3 -0.242 3.718 3.960 0.000 0.000 0.278 169 G C -0.110 174.757 174.900 -0.055 0.000 1.111 169 G CA 0.412 45.524 45.100 0.020 0.000 0.982 169 G HN 0.659 nan 8.290 nan 0.000 0.502 170 D N -1.243 119.034 120.400 -0.205 0.000 2.475 170 D HA 0.066 4.706 4.640 0.000 0.000 0.306 170 D C 0.863 176.927 176.300 -0.395 0.000 1.304 170 D CA 0.294 54.125 54.000 -0.281 0.000 0.862 170 D CB -0.628 40.019 40.800 -0.255 0.000 1.306 170 D HN 0.287 nan 8.370 nan 0.000 0.494 171 N N 0.279 118.813 118.700 -0.276 0.000 2.878 171 N HA -0.141 4.600 4.740 0.000 0.000 0.247 171 N C -0.635 174.666 175.510 -0.349 0.000 1.021 171 N CA 0.645 53.559 53.050 -0.227 0.000 0.873 171 N CB -1.289 37.072 38.487 -0.210 0.000 1.128 171 N HN 0.451 nan 8.380 nan 0.000 0.571 172 L N 0.777 121.709 121.223 -0.484 0.000 2.637 172 L HA 0.318 4.658 4.340 0.000 0.000 0.241 172 L C -2.333 174.242 176.870 -0.492 0.000 1.398 172 L CA -1.130 53.391 54.840 -0.532 0.000 0.895 172 L CB 1.346 42.908 42.059 -0.829 0.000 1.183 172 L HN -0.275 nan 8.230 nan 0.000 0.497 173 P HA 0.096 nan 4.420 nan 0.000 0.271 173 P C -0.311 176.786 177.300 -0.338 0.000 1.216 173 P CA 0.058 62.762 63.100 -0.660 0.000 0.776 173 P CB 0.565 31.348 31.700 -1.527 0.000 0.881 174 F N 1.750 121.687 119.950 -0.022 0.000 2.368 174 F HA 0.163 4.690 4.527 0.000 0.000 0.308 174 F C 1.496 177.119 175.800 -0.295 0.000 1.198 174 F CA 0.113 58.047 58.000 -0.110 0.000 1.130 174 F CB 0.147 39.072 39.000 -0.124 0.000 1.300 174 F HN 0.320 nan 8.300 nan 0.000 0.537 175 D N -1.165 119.207 120.400 -0.045 0.000 2.623 175 D HA 0.395 5.036 4.640 0.000 0.000 0.252 175 D C 0.636 176.801 176.300 -0.225 0.000 1.294 175 D CA 0.151 54.069 54.000 -0.137 0.000 0.824 175 D CB -0.016 40.781 40.800 -0.005 0.000 1.070 175 D HN 0.769 nan 8.370 nan 0.000 0.487 176 G N 1.151 109.680 108.800 -0.452 0.000 2.698 176 G HA2 -0.193 3.767 3.960 0.000 0.000 0.233 176 G HA3 -0.193 3.767 3.960 0.000 0.000 0.233 176 G C -2.574 172.245 174.900 -0.135 0.000 1.352 176 G CA -0.733 44.210 45.100 -0.262 0.000 0.879 176 G HN 0.261 nan 8.290 nan 0.000 0.567 177 P HA 0.406 nan 4.420 nan 0.000 0.264 177 P C 1.045 178.289 177.300 -0.093 0.000 1.183 177 P CA 2.046 65.085 63.100 -0.101 0.000 0.763 177 P CB 0.339 32.005 31.700 -0.057 0.000 0.807 178 G N 1.854 110.573 108.800 -0.136 0.000 2.642 178 G HA2 0.202 4.162 3.960 0.000 0.000 0.231 178 G HA3 0.202 4.162 3.960 0.000 0.000 0.231 178 G C 0.375 175.232 174.900 -0.072 0.000 1.338 178 G CA 0.135 45.178 45.100 -0.093 0.000 0.883 178 G HN 0.987 nan 8.290 nan 0.000 0.570 179 G N -0.864 107.923 108.800 -0.022 0.000 2.591 179 G HA2 -0.053 3.907 3.960 0.000 0.000 0.298 179 G HA3 -0.053 3.907 3.960 0.000 0.000 0.298 179 G C 0.500 175.398 174.900 -0.003 0.000 1.195 179 G CA 0.827 45.931 45.100 0.006 0.000 0.989 179 G HN 1.817 nan 8.290 nan 0.000 0.551 180 I N 2.313 122.896 120.570 0.022 0.000 2.529 180 I HA 0.285 4.456 4.170 0.000 0.000 0.284 180 I C 1.689 177.770 176.117 -0.060 0.000 1.082 180 I CA 0.179 61.508 61.300 0.048 0.000 1.406 180 I CB 0.847 38.966 38.000 0.199 0.000 1.405 180 I HN 0.492 nan 8.210 nan 0.000 0.548 181 L N 4.395 125.564 121.223 -0.089 0.000 2.575 181 L HA 0.469 4.809 4.340 0.000 0.000 0.228 181 L C 0.668 177.445 176.870 -0.154 0.000 1.075 181 L CA 0.200 54.942 54.840 -0.163 0.000 0.867 181 L CB 0.076 42.047 42.059 -0.147 0.000 1.097 181 L HN 0.782 nan 8.230 nan 0.000 0.485 182 A N -0.588 122.160 122.820 -0.119 0.000 2.490 182 A HA 0.606 4.926 4.320 0.000 0.000 0.292 182 A C -1.599 175.975 177.584 -0.017 0.000 1.047 182 A CA -0.562 51.346 52.037 -0.216 0.000 0.632 182 A CB 0.847 19.544 19.000 -0.506 0.000 1.323 182 A HN 0.308 nan 8.150 nan 0.000 0.448 183 H N -1.550 117.534 119.070 0.023 0.000 2.987 183 H HA 0.805 5.361 4.556 0.000 0.000 0.316 183 H C -0.866 174.327 175.328 -0.224 0.000 1.380 183 H CA -0.549 55.456 56.048 -0.072 0.000 1.160 183 H CB 1.292 31.044 29.762 -0.015 0.000 1.865 183 H HN 1.882 nan 8.280 nan 0.000 0.521 184 A N 1.649 124.415 122.820 -0.091 0.000 2.422 184 A HA 0.681 5.002 4.320 0.000 0.000 0.302 184 A C -1.522 175.832 177.584 -0.384 0.000 1.041 184 A CA -0.617 51.227 52.037 -0.321 0.000 0.708 184 A CB 1.483 20.285 19.000 -0.331 0.000 1.257 184 A HN 0.650 nan 8.150 nan 0.000 0.414 185 F N -0.846 118.771 119.950 -0.554 0.000 2.645 185 F HA 0.824 5.351 4.527 0.001 0.000 0.310 185 F C -1.734 173.709 175.800 -0.595 0.000 1.102 185 F CA -1.933 55.701 58.000 -0.611 0.000 0.952 185 F CB 1.031 39.795 39.000 -0.392 0.000 1.326 185 F HN 0.328 nan 8.300 nan 0.000 0.456 186 F N 2.737 122.787 119.950 0.167 0.000 2.350 186 F HA 0.512 5.039 4.527 0.000 0.000 0.365 186 F C -2.191 173.765 175.800 0.261 0.000 1.122 186 F CA -2.026 56.032 58.000 0.096 0.000 1.139 186 F CB 0.637 39.665 39.000 0.047 0.000 1.220 186 F HN 0.179 nan 8.300 nan 0.000 0.499 187 P HA 0.110 nan 4.420 nan 0.000 0.271 187 P C 0.194 177.643 177.300 0.250 0.000 1.216 187 P CA -0.350 62.995 63.100 0.408 0.000 0.776 187 P CB 1.174 33.119 31.700 0.409 0.000 0.881 188 K N 0.699 121.197 120.400 0.162 0.000 2.155 188 K HA -0.045 4.275 4.320 0.000 0.000 0.203 188 K C 1.449 178.067 176.600 0.030 0.000 1.052 188 K CA 1.724 58.060 56.287 0.082 0.000 0.948 188 K CB -0.393 32.131 32.500 0.040 0.000 0.728 188 K HN 0.599 nan 8.250 nan 0.000 0.448 189 T N -1.226 113.325 114.554 -0.006 0.000 3.129 189 T HA 0.043 4.394 4.350 0.000 0.000 0.251 189 T C 0.290 174.738 174.700 -0.420 0.000 1.117 189 T CA 0.017 62.003 62.100 -0.189 0.000 1.034 189 T CB -0.081 68.641 68.868 -0.242 0.000 0.968 189 T HN 0.034 nan 8.240 nan 0.000 0.526 190 H N 1.169 120.288 119.070 0.082 0.000 2.865 190 H HA 0.362 4.918 4.556 0.000 0.000 0.362 190 H C -0.490 174.883 175.328 0.076 0.000 1.114 190 H CA -0.849 55.244 56.048 0.075 0.000 1.208 190 H CB 1.562 31.374 29.762 0.083 0.000 1.727 190 H HN 0.233 nan 8.280 nan 0.000 0.534 191 R N 2.495 123.101 120.500 0.177 0.000 3.710 191 R HA 0.137 4.477 4.340 0.000 0.000 0.201 191 R C 0.084 176.461 176.300 0.129 0.000 1.641 191 R CA -0.116 56.056 56.100 0.120 0.000 1.390 191 R CB -0.202 30.147 30.300 0.081 0.000 1.341 191 R HN 0.668 nan 8.270 nan 0.000 0.728 192 E N -0.259 120.034 120.200 0.155 0.000 2.437 192 E HA 0.450 4.800 4.350 0.000 0.000 0.280 192 E C -1.090 175.609 176.600 0.166 0.000 1.044 192 E CA -1.344 55.136 56.400 0.133 0.000 0.826 192 E CB 1.261 31.012 29.700 0.085 0.000 1.358 192 E HN 0.211 nan 8.360 nan 0.000 0.459 193 G N 0.947 109.817 108.800 0.118 0.000 2.384 193 G HA2 0.434 4.395 3.960 0.000 0.000 0.316 193 G HA3 0.434 4.395 3.960 0.000 0.000 0.316 193 G C -1.214 173.578 174.900 -0.181 0.000 1.160 193 G CA -0.427 44.692 45.100 0.033 0.000 0.936 193 G HN 0.335 nan 8.290 nan 0.000 0.455 194 D N 0.999 121.103 120.400 -0.492 0.000 2.233 194 D HA 0.491 5.132 4.640 0.000 0.000 0.240 194 D C -0.383 175.478 176.300 -0.731 0.000 1.074 194 D CA -0.052 53.545 54.000 -0.671 0.000 0.838 194 D CB 2.237 42.307 40.800 -1.216 0.000 1.124 194 D HN 0.125 nan 8.370 nan 0.000 0.475 195 V N 3.380 123.033 119.914 -0.436 0.000 2.483 195 V HA 0.351 4.471 4.120 0.000 0.000 0.297 195 V C -0.686 175.278 176.094 -0.218 0.000 1.027 195 V CA -0.713 61.353 62.300 -0.390 0.000 0.855 195 V CB 1.570 33.249 31.823 -0.241 0.000 0.995 195 V HN 0.551 nan 8.190 nan 0.000 0.424 196 H N 4.243 123.124 119.070 -0.316 0.000 2.547 196 H HA 0.576 5.133 4.556 0.000 0.000 0.342 196 H C -1.319 173.718 175.328 -0.484 0.000 1.048 196 H CA -0.617 55.298 56.048 -0.221 0.000 1.204 196 H CB 1.886 31.713 29.762 0.109 0.000 1.493 196 H HN 0.509 nan 8.280 nan 0.000 0.511 197 F N 1.147 120.834 119.950 -0.438 0.000 2.421 197 F HA 0.077 4.604 4.527 0.001 0.000 0.337 197 F C 0.719 176.151 175.800 -0.612 0.000 1.105 197 F CA -0.787 56.800 58.000 -0.687 0.000 1.049 197 F CB 0.998 39.071 39.000 -1.545 0.000 1.139 197 F HN 0.524 nan 8.300 nan 0.000 0.479 198 D N 2.423 122.429 120.400 -0.656 0.000 2.346 198 D HA -0.092 4.549 4.640 0.000 0.000 0.260 198 D C 0.807 177.220 176.300 0.188 0.000 1.252 198 D CA 0.297 53.789 54.000 -0.847 0.000 0.895 198 D CB 0.188 40.397 40.800 -0.986 0.000 1.097 198 D HN 0.600 nan 8.370 nan 0.000 0.489 199 Y N 3.495 123.901 120.300 0.176 0.000 2.384 199 Y HA -0.214 4.336 4.550 0.000 0.000 0.289 199 Y C 1.245 177.343 175.900 0.330 0.000 1.152 199 Y CA 1.425 59.776 58.100 0.418 0.000 1.258 199 Y CB 0.382 39.032 38.460 0.316 0.000 0.979 199 Y HN 0.372 nan 8.280 nan 0.000 0.549 200 D N 0.435 120.947 120.400 0.187 0.000 2.363 200 D HA -0.062 4.579 4.640 0.000 0.000 0.226 200 D C 0.339 176.559 176.300 -0.133 0.000 1.020 200 D CA 0.560 54.589 54.000 0.048 0.000 0.892 200 D CB -0.072 40.743 40.800 0.024 0.000 0.900 200 D HN 0.438 nan 8.370 nan 0.000 0.531 201 E N 0.266 120.268 120.200 -0.330 0.000 2.349 201 E HA 0.150 4.500 4.350 0.000 0.000 0.262 201 E C 0.127 176.290 176.600 -0.728 0.000 1.088 201 E CA -0.016 55.969 56.400 -0.691 0.000 0.899 201 E CB 0.519 29.418 29.700 -1.336 0.000 1.044 201 E HN -0.173 nan 8.360 nan 0.000 0.420 202 T N 2.162 116.361 114.554 -0.591 0.000 3.176 202 T HA 0.130 4.481 4.350 0.000 0.000 0.301 202 T C -0.301 174.117 174.700 -0.471 0.000 1.115 202 T CA -0.317 61.524 62.100 -0.431 0.000 1.027 202 T CB -0.576 68.132 68.868 -0.266 0.000 1.063 202 T HN 0.186 nan 8.240 nan 0.000 0.669 203 W N 3.123 124.252 121.300 -0.285 0.000 2.303 203 W HA 0.375 5.036 4.660 0.001 0.000 0.318 203 W C 1.159 177.551 176.519 -0.211 0.000 1.362 203 W CA -0.513 56.695 57.345 -0.229 0.000 1.234 203 W CB 0.442 29.756 29.460 -0.243 0.000 1.248 203 W HN 0.512 nan 8.180 nan 0.000 0.546 204 T N 0.456 115.090 114.554 0.133 0.000 2.838 204 T HA 0.811 5.162 4.350 0.000 0.000 0.292 204 T C -1.024 173.759 174.700 0.137 0.000 1.113 204 T CA -0.996 61.142 62.100 0.063 0.000 1.008 204 T CB 1.590 70.457 68.868 -0.002 0.000 1.259 204 T HN 0.260 nan 8.240 nan 0.000 0.520 205 I N 0.695 121.327 120.570 0.104 0.000 2.512 205 I HA 0.554 4.725 4.170 0.000 0.000 0.287 205 I C 1.022 177.208 176.117 0.116 0.000 1.069 205 I CA -0.591 60.803 61.300 0.156 0.000 1.056 205 I CB 1.748 39.811 38.000 0.104 0.000 1.229 205 I HN 1.192 nan 8.210 nan 0.000 0.429 206 G N 3.451 112.345 108.800 0.156 0.000 2.153 206 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 206 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 206 G C -0.169 174.706 174.900 -0.042 0.000 0.994 206 G CA 0.301 45.328 45.100 -0.122 0.000 0.698 206 G HN 0.742 nan 8.290 nan 0.000 0.521 207 D N 0.299 120.664 120.400 -0.059 0.000 2.481 207 D HA 0.252 4.893 4.640 0.000 0.000 0.246 207 D C 1.446 177.230 176.300 -0.859 0.000 1.109 207 D CA -0.263 53.532 54.000 -0.342 0.000 0.845 207 D CB 0.435 41.121 40.800 -0.189 0.000 1.160 207 D HN 0.094 nan 8.370 nan 0.000 0.534 208 N N 3.338 121.232 118.700 -1.343 0.000 2.609 208 N HA -0.173 4.568 4.740 0.000 0.000 0.190 208 N C 0.764 175.911 175.510 -0.604 0.000 1.157 208 N CA 0.861 52.956 53.050 -1.591 0.000 0.918 208 N CB 0.185 38.047 38.487 -1.041 0.000 0.978 208 N HN 0.410 nan 8.380 nan 0.000 0.448 209 Q N 0.251 119.816 119.800 -0.391 0.000 2.134 209 Q HA 0.189 4.529 4.340 0.000 0.000 0.195 209 Q C 1.299 177.219 176.000 -0.133 0.000 0.958 209 Q CA 1.087 56.767 55.803 -0.204 0.000 0.840 209 Q CB -0.671 27.972 28.738 -0.160 0.000 0.918 209 Q HN 0.450 nan 8.270 nan 0.000 0.467 210 G N 0.446 109.169 108.800 -0.129 0.000 2.494 210 G HA2 0.264 4.224 3.960 0.000 0.000 0.270 210 G HA3 0.264 4.224 3.960 0.000 0.000 0.270 210 G C -0.643 174.246 174.900 -0.019 0.000 1.423 210 G CA -0.283 44.761 45.100 -0.092 0.000 1.055 210 G HN 0.084 nan 8.290 nan 0.000 0.536 211 T N 0.484 114.961 114.554 -0.129 0.000 2.753 211 T HA 0.290 4.641 4.350 0.000 0.000 0.297 211 T C -0.589 174.098 174.700 -0.021 0.000 0.981 211 T CA -0.120 61.844 62.100 -0.227 0.000 0.956 211 T CB 1.196 69.677 68.868 -0.646 0.000 0.936 211 T HN 0.448 nan 8.240 nan 0.000 0.463 212 D N 2.609 123.107 120.400 0.163 0.000 2.363 212 D HA 0.089 4.729 4.640 0.000 0.000 0.263 212 D C 1.192 177.665 176.300 0.287 0.000 1.258 212 D CA -0.363 53.839 54.000 0.337 0.000 0.907 212 D CB 0.582 41.734 40.800 0.587 0.000 1.107 212 D HN 0.268 nan 8.370 nan 0.000 0.495 213 L N 5.244 126.651 121.223 0.307 0.000 2.083 213 L HA -0.094 4.246 4.340 0.000 0.000 0.209 213 L C 1.705 178.589 176.870 0.024 0.000 1.083 213 L CA 1.518 56.423 54.840 0.108 0.000 0.752 213 L CB -0.397 41.616 42.059 -0.077 0.000 0.899 213 L HN 0.655 nan 8.230 nan 0.000 0.433 214 L N -1.016 120.257 121.223 0.085 0.000 2.046 214 L HA -0.264 4.076 4.340 0.000 0.000 0.208 214 L C 2.482 179.359 176.870 0.013 0.000 1.077 214 L CA 1.824 56.684 54.840 0.033 0.000 0.747 214 L CB -0.277 41.807 42.059 0.041 0.000 0.896 214 L HN 0.497 nan 8.230 nan 0.000 0.432 215 Q N -1.150 118.686 119.800 0.060 0.000 2.083 215 Q HA -0.157 4.184 4.340 0.000 0.000 0.198 215 Q C 2.146 178.220 176.000 0.123 0.000 0.969 215 Q CA 1.491 57.341 55.803 0.078 0.000 0.838 215 Q CB -0.059 28.788 28.738 0.182 0.000 0.900 215 Q HN 0.409 nan 8.270 nan 0.000 0.436 216 V N 1.127 121.119 119.914 0.131 0.000 2.358 216 V HA -0.251 3.870 4.120 0.000 0.000 0.246 216 V C 2.289 178.479 176.094 0.160 0.000 1.047 216 V CA 1.781 64.177 62.300 0.159 0.000 1.035 216 V CB -1.013 30.985 31.823 0.292 0.000 0.658 216 V HN 0.362 nan 8.190 nan 0.000 0.452 217 A N 0.212 123.106 122.820 0.124 0.000 1.902 217 A HA -0.079 4.241 4.320 0.000 0.000 0.217 217 A C 2.434 179.773 177.584 -0.407 0.000 1.181 217 A CA 1.995 53.933 52.037 -0.165 0.000 0.623 217 A CB -0.797 18.080 19.000 -0.206 0.000 0.818 217 A HN 0.563 nan 8.150 nan 0.000 0.443 218 A N -1.084 121.718 122.820 -0.030 0.000 1.933 218 A HA -0.175 4.145 4.320 0.000 0.000 0.218 218 A C 1.992 179.781 177.584 0.343 0.000 1.175 218 A CA 2.098 54.257 52.037 0.203 0.000 0.628 218 A CB -0.825 18.213 19.000 0.064 0.000 0.814 218 A HN 0.780 nan 8.150 nan 0.000 0.444 219 H N -0.314 118.812 119.070 0.093 0.000 2.326 219 H HA -0.064 4.492 4.556 0.000 0.000 0.301 219 H C 1.968 177.282 175.328 -0.023 0.000 1.081 219 H CA 1.822 57.913 56.048 0.072 0.000 1.334 219 H CB 0.121 29.916 29.762 0.055 0.000 1.385 219 H HN 0.373 nan 8.280 nan 0.000 0.504 220 E N 0.009 120.196 120.200 -0.023 0.000 2.106 220 E HA -0.124 4.226 4.350 0.000 0.000 0.192 220 E C 1.996 178.533 176.600 -0.104 0.000 0.984 220 E CA 0.598 56.928 56.400 -0.117 0.000 0.806 220 E CB -0.333 29.123 29.700 -0.406 0.000 0.750 220 E HN 0.502 nan 8.360 nan 0.000 0.458 221 F N 0.850 120.780 119.950 -0.033 0.000 2.293 221 F HA 0.010 4.537 4.527 0.001 0.000 0.300 221 F C 2.410 177.964 175.800 -0.411 0.000 1.086 221 F CA 0.847 58.765 58.000 -0.138 0.000 1.375 221 F CB -1.306 37.680 39.000 -0.023 0.000 1.045 221 F HN 0.054 nan 8.300 nan 0.000 0.516 222 G N -0.751 107.854 108.800 -0.325 0.000 2.418 222 G HA2 -0.221 3.740 3.960 0.000 0.000 0.217 222 G HA3 -0.221 3.740 3.960 0.000 0.000 0.217 222 G C 1.669 176.261 174.900 -0.513 0.000 1.158 222 G CA 0.788 45.403 45.100 -0.809 0.000 0.771 222 G HN 0.325 nan 8.290 nan 0.000 0.545 223 H N 0.156 119.056 119.070 -0.283 0.000 2.293 223 H HA -0.037 4.520 4.556 0.000 0.000 0.300 223 H C 2.927 178.206 175.328 -0.082 0.000 1.082 223 H CA 1.353 57.285 56.048 -0.192 0.000 1.308 223 H CB -0.641 28.994 29.762 -0.212 0.000 1.375 223 H HN 0.147 nan 8.280 nan 0.000 0.495 224 V N 1.576 121.519 119.914 0.050 0.000 2.370 224 V HA -0.242 3.878 4.120 0.000 0.000 0.252 224 V C 2.532 178.762 176.094 0.227 0.000 1.068 224 V CA 1.440 63.815 62.300 0.126 0.000 1.061 224 V CB -0.565 31.317 31.823 0.099 0.000 0.656 224 V HN 0.296 nan 8.190 nan 0.000 0.455 225 L N -0.294 120.953 121.223 0.040 0.000 2.599 225 L HA 0.268 4.608 4.340 0.000 0.000 0.230 225 L C 1.745 178.676 176.870 0.102 0.000 1.141 225 L CA 0.883 55.763 54.840 0.067 0.000 0.877 225 L CB -0.359 41.630 42.059 -0.117 0.000 1.009 225 L HN 0.572 nan 8.230 nan 0.000 0.447 226 G N -0.638 108.216 108.800 0.090 0.000 2.218 226 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 226 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 226 G C 0.027 174.936 174.900 0.014 0.000 0.994 226 G CA -0.538 44.598 45.100 0.060 0.000 0.637 226 G HN 0.077 nan 8.290 nan 0.000 0.505 227 L N 1.236 122.417 121.223 -0.070 0.000 2.464 227 L HA 0.593 4.933 4.340 0.000 0.000 0.264 227 L C 0.964 177.785 176.870 -0.082 0.000 1.199 227 L CA 0.485 55.270 54.840 -0.092 0.000 0.818 227 L CB 0.597 42.536 42.059 -0.199 0.000 1.102 227 L HN 0.454 nan 8.230 nan 0.000 0.473 228 Q N -0.211 119.565 119.800 -0.041 0.000 2.814 228 Q HA 0.436 4.776 4.340 0.000 0.000 0.283 228 Q C -0.819 175.193 176.000 0.021 0.000 1.071 228 Q CA -0.995 54.786 55.803 -0.036 0.000 0.849 228 Q CB 1.321 30.055 28.738 -0.007 0.000 1.437 228 Q HN 0.538 nan 8.270 nan 0.000 0.492 229 H N -0.513 118.589 119.070 0.053 0.000 2.730 229 H HA 0.228 4.784 4.556 0.000 0.000 0.376 229 H C -0.234 175.127 175.328 0.055 0.000 1.299 229 H CA 0.147 56.230 56.048 0.058 0.000 1.447 229 H CB 0.989 30.803 29.762 0.086 0.000 1.493 229 H HN 0.343 nan 8.280 nan 0.000 0.619 230 T N -1.076 113.605 114.554 0.213 0.000 2.864 230 T HA 0.132 4.483 4.350 0.000 0.000 0.299 230 T C 0.868 175.641 174.700 0.121 0.000 1.166 230 T CA -0.300 61.879 62.100 0.132 0.000 1.007 230 T CB 1.206 70.135 68.868 0.101 0.000 1.219 230 T HN 0.741 nan 8.240 nan 0.000 0.506 231 T N 0.339 114.950 114.554 0.096 0.000 3.081 231 T HA 0.433 4.783 4.350 0.000 0.000 0.250 231 T C 1.033 175.776 174.700 0.073 0.000 1.100 231 T CA 0.285 62.440 62.100 0.091 0.000 1.038 231 T CB -0.215 68.697 68.868 0.073 0.000 0.962 231 T HN 0.864 nan 8.240 nan 0.000 0.516 232 A N 1.333 124.191 122.820 0.065 0.000 2.515 232 A HA 0.663 4.984 4.320 0.000 0.000 0.263 232 A C 1.822 179.439 177.584 0.055 0.000 1.096 232 A CA 0.185 52.252 52.037 0.050 0.000 0.769 232 A CB -0.324 18.704 19.000 0.047 0.000 1.040 232 A HN 0.517 nan 8.150 nan 0.000 0.505 233 A N 3.531 126.376 122.820 0.040 0.000 1.883 233 A HA -0.137 4.183 4.320 0.000 0.000 0.217 233 A C 1.616 179.218 177.584 0.030 0.000 1.186 233 A CA 1.729 53.789 52.037 0.037 0.000 0.624 233 A CB -0.370 18.636 19.000 0.011 0.000 0.822 233 A HN 0.857 nan 8.150 nan 0.000 0.444 234 K N -0.069 120.341 120.400 0.017 0.000 3.041 234 K HA 0.593 4.913 4.320 0.000 0.000 0.243 234 K C -0.038 176.570 176.600 0.014 0.000 1.167 234 K CA 0.252 56.541 56.287 0.004 0.000 1.235 234 K CB -0.144 32.350 32.500 -0.010 0.000 1.205 234 K HN 0.290 nan 8.250 nan 0.000 0.448 235 A N 0.865 123.710 122.820 0.042 0.000 2.312 235 A HA 0.345 4.665 4.320 0.000 0.000 0.328 235 A C 0.685 178.325 177.584 0.094 0.000 1.158 235 A CA -0.768 51.307 52.037 0.063 0.000 0.821 235 A CB 0.692 19.741 19.000 0.080 0.000 1.170 235 A HN 0.299 nan 8.150 nan 0.000 0.490 236 L N 1.111 122.400 121.223 0.111 0.000 2.191 236 L HA -0.062 4.279 4.340 0.000 0.000 0.212 236 L C 1.695 178.746 176.870 0.301 0.000 1.103 236 L CA 1.601 56.546 54.840 0.174 0.000 0.769 236 L CB -0.274 41.885 42.059 0.167 0.000 0.908 236 L HN 0.663 nan 8.230 nan 0.000 0.438 237 M N -1.555 118.176 119.600 0.218 0.000 2.549 237 M HA 0.192 4.673 4.480 0.000 0.000 0.273 237 M C 0.819 177.259 176.300 0.233 0.000 1.213 237 M CA -0.024 55.379 55.300 0.172 0.000 0.976 237 M CB -0.940 31.689 32.600 0.049 0.000 1.457 237 M HN 0.144 nan 8.290 nan 0.000 0.485 238 S N 1.756 117.564 115.700 0.180 0.000 2.579 238 S HA 0.197 4.667 4.470 0.000 0.000 0.275 238 S C -1.577 172.928 174.600 -0.158 0.000 1.345 238 S CA -0.785 57.447 58.200 0.054 0.000 1.031 238 S CB 1.091 64.343 63.200 0.087 0.000 0.892 238 S HN 0.094 nan 8.310 nan 0.000 0.529 239 P HA 0.154 nan 4.420 nan 0.000 0.225 239 P C -0.607 176.168 177.300 -0.876 0.000 1.156 239 P CA 0.740 63.224 63.100 -1.026 0.000 0.787 239 P CB 0.027 31.078 31.700 -1.082 0.000 0.802 240 F N -1.609 118.257 119.950 -0.139 0.000 2.443 240 F HA 0.379 4.906 4.527 0.000 0.000 0.335 240 F C 0.318 176.100 175.800 -0.029 0.000 1.104 240 F CA -1.441 56.522 58.000 -0.062 0.000 1.013 240 F CB 0.587 39.562 39.000 -0.043 0.000 1.136 240 F HN -0.197 nan 8.300 nan 0.000 0.470 241 Y N 2.441 122.763 120.300 0.037 0.000 2.313 241 Y HA 0.559 5.109 4.550 0.000 0.000 0.332 241 Y C -0.179 175.759 175.900 0.064 0.000 1.071 241 Y CA -0.478 57.626 58.100 0.007 0.000 1.169 241 Y CB 0.978 39.423 38.460 -0.024 0.000 1.192 241 Y HN 0.703 nan 8.280 nan 0.000 0.487 242 T N 3.898 118.013 114.554 -0.733 0.000 2.952 242 T HA 0.295 4.646 4.350 0.000 0.000 0.305 242 T C -1.017 173.259 174.700 -0.705 0.000 1.064 242 T CA -0.749 60.949 62.100 -0.670 0.000 1.008 242 T CB 0.734 69.461 68.868 -0.235 0.000 1.078 242 T HN 0.596 nan 8.240 nan 0.000 0.459 243 F N 3.015 122.577 119.950 -0.647 0.000 2.602 243 F HA 0.424 4.951 4.527 0.000 0.000 0.385 243 F C 0.814 176.589 175.800 -0.042 0.000 1.063 243 F CA 0.136 58.021 58.000 -0.191 0.000 1.233 243 F CB 0.301 39.282 39.000 -0.032 0.000 1.067 243 F HN 0.752 nan 8.300 nan 0.000 0.564 244 R N 6.017 126.250 120.500 -0.446 0.000 2.512 244 R HA 0.322 4.662 4.340 0.000 0.000 0.291 244 R C -2.283 173.805 176.300 -0.353 0.000 1.097 244 R CA -0.590 55.334 56.100 -0.293 0.000 0.940 244 R CB 0.853 31.047 30.300 -0.177 0.000 1.198 244 R HN 0.716 nan 8.270 nan 0.000 0.429 245 Y N 2.848 122.913 120.300 -0.392 0.000 2.512 245 Y HA 0.471 5.021 4.550 0.000 0.000 0.348 245 Y C -1.499 174.321 175.900 -0.133 0.000 0.990 245 Y CA -1.484 56.453 58.100 -0.272 0.000 1.033 245 Y CB 1.652 39.945 38.460 -0.278 0.000 1.259 245 Y HN 0.586 nan 8.280 nan 0.000 0.461 246 P HA 0.166 nan 4.420 nan 0.000 0.274 246 P C -1.103 175.991 177.300 -0.344 0.000 1.256 246 P CA -0.570 62.454 63.100 -0.126 0.000 0.795 246 P CB 1.012 32.694 31.700 -0.030 0.000 1.038 247 L N 1.068 122.002 121.223 -0.483 0.000 2.418 247 L HA 0.302 4.642 4.340 0.000 0.000 0.274 247 L C -0.150 176.557 176.870 -0.272 0.000 1.135 247 L CA 0.828 55.420 54.840 -0.414 0.000 0.870 247 L CB -0.174 41.638 42.059 -0.412 0.000 1.154 247 L HN 0.614 nan 8.230 nan 0.000 0.462 248 S N 5.261 120.820 115.700 -0.235 0.000 2.535 248 S HA 0.506 4.976 4.470 0.000 0.000 0.272 248 S C -0.830 173.661 174.600 -0.182 0.000 1.149 248 S CA -0.769 57.315 58.200 -0.193 0.000 0.888 248 S CB 1.234 64.353 63.200 -0.136 0.000 1.110 248 S HN 0.553 nan 8.310 nan 0.000 0.463 249 L N 4.169 125.276 121.223 -0.193 0.000 2.410 249 L HA 0.325 4.666 4.340 0.000 0.000 0.273 249 L C 0.935 177.766 176.870 -0.064 0.000 1.144 249 L CA -0.331 54.422 54.840 -0.145 0.000 0.863 249 L CB 0.994 42.963 42.059 -0.151 0.000 1.140 249 L HN 0.811 nan 8.230 nan 0.000 0.463 250 S N 2.843 118.529 115.700 -0.024 0.000 2.652 250 S HA 0.352 4.823 4.470 0.000 0.000 0.270 250 S C -1.905 172.704 174.600 0.016 0.000 1.243 250 S CA -1.313 56.884 58.200 -0.005 0.000 0.999 250 S CB 1.458 64.663 63.200 0.009 0.000 0.973 250 S HN 0.372 nan 8.310 nan 0.000 0.544 251 P HA -0.148 nan 4.420 nan 0.000 0.216 251 P C 0.902 178.225 177.300 0.039 0.000 1.153 251 P CA 1.649 64.763 63.100 0.024 0.000 0.858 251 P CB -0.112 31.598 31.700 0.016 0.000 0.789 252 D N -1.274 119.151 120.400 0.042 0.000 2.178 252 D HA -0.174 4.466 4.640 0.000 0.000 0.201 252 D C 1.480 177.828 176.300 0.080 0.000 0.980 252 D CA 1.080 55.111 54.000 0.052 0.000 0.842 252 D CB -0.298 40.533 40.800 0.050 0.000 0.948 252 D HN 0.051 nan 8.370 nan 0.000 0.472 253 D N -0.325 120.132 120.400 0.095 0.000 2.123 253 D HA -0.063 4.577 4.640 0.000 0.000 0.200 253 D C 2.212 178.615 176.300 0.172 0.000 0.976 253 D CA 0.606 54.701 54.000 0.157 0.000 0.831 253 D CB -0.083 40.817 40.800 0.167 0.000 0.974 253 D HN 0.355 nan 8.370 nan 0.000 0.469 254 R N 0.744 121.312 120.500 0.114 0.000 2.092 254 R HA 0.019 4.359 4.340 0.000 0.000 0.231 254 R C 2.378 178.746 176.300 0.113 0.000 1.119 254 R CA 0.643 56.808 56.100 0.108 0.000 0.970 254 R CB -0.165 30.172 30.300 0.061 0.000 0.864 254 R HN 0.126 nan 8.270 nan 0.000 0.440 255 R N 0.411 120.967 120.500 0.093 0.000 2.081 255 R HA -0.075 4.266 4.340 0.000 0.000 0.235 255 R C 2.514 178.889 176.300 0.126 0.000 1.131 255 R CA 1.384 57.536 56.100 0.088 0.000 0.960 255 R CB -0.568 29.763 30.300 0.051 0.000 0.856 255 R HN 0.367 nan 8.270 nan 0.000 0.436 256 G N 1.370 110.248 108.800 0.129 0.000 2.440 256 G HA2 -0.227 3.734 3.960 0.000 0.000 0.218 256 G HA3 -0.227 3.734 3.960 0.000 0.000 0.218 256 G C 1.370 176.393 174.900 0.205 0.000 1.154 256 G CA 0.457 45.650 45.100 0.155 0.000 0.767 256 G HN 0.082 nan 8.290 nan 0.000 0.552 257 I N 0.631 121.325 120.570 0.207 0.000 2.252 257 I HA -0.118 4.053 4.170 0.000 0.000 0.245 257 I C 2.786 179.067 176.117 0.273 0.000 1.102 257 I CA 1.161 62.608 61.300 0.246 0.000 1.385 257 I CB -1.026 37.093 38.000 0.198 0.000 1.064 257 I HN 0.287 nan 8.210 nan 0.000 0.414 258 Q N -0.855 119.065 119.800 0.200 0.000 2.291 258 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 258 Q C 2.050 178.161 176.000 0.185 0.000 0.976 258 Q CA 1.302 57.209 55.803 0.172 0.000 0.875 258 Q CB -0.135 28.680 28.738 0.127 0.000 0.927 258 Q HN 0.526 nan 8.270 nan 0.000 0.450 259 H N -0.273 118.848 119.070 0.085 0.000 2.384 259 H HA 0.048 4.604 4.556 0.001 0.000 0.300 259 H C 1.534 176.872 175.328 0.016 0.000 1.057 259 H CA 1.168 57.242 56.048 0.043 0.000 1.370 259 H CB 0.110 29.892 29.762 0.034 0.000 1.417 259 H HN 0.128 nan 8.280 nan 0.000 0.527 260 L N -0.768 120.437 121.223 -0.031 0.000 2.162 260 L HA 0.021 4.361 4.340 0.000 0.000 0.205 260 L C 0.220 176.884 176.870 -0.345 0.000 1.086 260 L CA 0.343 55.043 54.840 -0.234 0.000 0.778 260 L CB -0.005 41.962 42.059 -0.153 0.000 0.928 260 L HN 0.190 nan 8.230 nan 0.000 0.446 261 Y N -0.904 119.367 120.300 -0.048 0.000 2.631 261 Y HA 0.539 5.089 4.550 0.000 0.000 0.328 261 Y C 1.101 176.989 175.900 -0.019 0.000 1.118 261 Y CA -1.086 56.994 58.100 -0.033 0.000 1.206 261 Y CB 0.070 38.529 38.460 -0.002 0.000 1.337 261 Y HN -0.128 nan 8.280 nan 0.000 0.515 262 G N 0.000 108.882 108.800 0.137 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 45.148 45.100 0.080 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925