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 1kbc_1_B DATA FIRST_RESID 79 DATA SEQUENCE FMLTPGNPKW ERTNLTYRIR NYTPQLSEAE VERAIKDAFE LWSVASPLIF DATA SEQUENCE TRISQGEADI NIAFYQRDHG DNSPFDGPNG ILAHAFQPGQ GIGGDAHFDA DATA SEQUENCE EETWTNTSAN YNLFLVAAHE FGHSLGLAHS SDPGALMYPN YAFRETSNYS DATA SEQUENCE LPQDDIDGIQ AIYG 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 79 F HA 0.000 nan 4.527 nan 0.000 0.279 79 F C 0.000 175.844 175.800 0.074 0.000 0.967 79 F CA 0.000 58.056 58.000 0.092 0.000 1.383 79 F CB 0.000 39.057 39.000 0.096 0.000 1.145 80 M N 2.958 122.709 119.600 0.252 0.000 2.326 80 M HA 0.514 4.994 4.480 -0.000 0.000 0.292 80 M C -1.548 174.872 176.300 0.199 0.000 1.081 80 M CA -0.609 54.761 55.300 0.116 0.000 0.919 80 M CB 2.534 35.178 32.600 0.074 0.000 1.634 80 M HN 0.675 nan 8.290 nan 0.000 0.451 81 L N 1.772 123.088 121.223 0.155 0.000 2.375 81 L HA 0.378 4.718 4.340 -0.000 0.000 0.271 81 L C 0.548 177.441 176.870 0.038 0.000 1.107 81 L CA -0.465 54.441 54.840 0.111 0.000 0.806 81 L CB 1.218 43.334 42.059 0.093 0.000 1.146 81 L HN 0.647 nan 8.230 nan 0.000 0.447 82 T N 3.021 117.581 114.554 0.010 0.000 2.928 82 T HA 0.101 4.451 4.350 -0.000 0.000 0.305 82 T C -2.242 172.437 174.700 -0.034 0.000 1.035 82 T CA -0.626 61.459 62.100 -0.024 0.000 1.145 82 T CB 0.426 69.268 68.868 -0.043 0.000 0.963 82 T HN 0.345 nan 8.240 nan 0.000 0.545 83 P HA 0.140 nan 4.420 nan 0.000 0.260 83 P C 0.991 178.263 177.300 -0.047 0.000 1.172 83 P CA 1.046 64.123 63.100 -0.040 0.000 0.760 83 P CB 0.157 31.832 31.700 -0.043 0.000 0.773 84 G N 3.358 112.133 108.800 -0.042 0.000 2.194 84 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.236 84 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.236 84 G C 0.343 175.210 174.900 -0.054 0.000 0.987 84 G CA 0.054 45.125 45.100 -0.047 0.000 0.635 84 G HN 0.655 nan 8.290 nan 0.000 0.520 85 N N -0.124 118.544 118.700 -0.054 0.000 2.725 85 N HA -0.133 4.607 4.740 -0.000 0.000 0.251 85 N C -2.114 173.340 175.510 -0.094 0.000 1.031 85 N CA 0.690 53.700 53.050 -0.066 0.000 0.720 85 N CB -0.806 37.647 38.487 -0.056 0.000 0.930 85 N HN 0.662 nan 8.380 nan 0.000 0.543 86 P HA 0.180 nan 4.420 nan 0.000 0.275 86 P C -0.502 176.690 177.300 -0.179 0.000 1.227 86 P CA 0.345 63.357 63.100 -0.148 0.000 0.781 86 P CB 1.081 32.684 31.700 -0.161 0.000 0.906 87 K N 0.534 120.815 120.400 -0.199 0.000 2.597 87 K HA 0.509 4.829 4.320 -0.000 0.000 0.282 87 K C -1.500 175.063 176.600 -0.062 0.000 0.975 87 K CA -0.865 55.343 56.287 -0.130 0.000 0.867 87 K CB 0.559 32.958 32.500 -0.170 0.000 1.465 87 K HN 0.208 nan 8.250 nan 0.000 0.417 88 W N 1.652 123.101 121.300 0.248 0.000 2.202 88 W HA 0.231 4.891 4.660 -0.000 0.000 0.332 88 W C 0.889 177.499 176.519 0.152 0.000 1.263 88 W CA -0.236 57.204 57.345 0.158 0.000 1.223 88 W CB 0.658 30.178 29.460 0.101 0.000 1.128 88 W HN 0.622 nan 8.180 nan 0.000 0.573 89 E N 1.603 121.996 120.200 0.322 0.000 2.474 89 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 89 E C 0.346 177.038 176.600 0.153 0.000 1.041 89 E CA 0.433 56.949 56.400 0.194 0.000 0.874 89 E CB 0.135 29.908 29.700 0.122 0.000 0.914 89 E HN 0.459 nan 8.360 nan 0.000 0.498 90 R N 0.033 120.624 120.500 0.153 0.000 2.720 90 R HA 0.327 4.667 4.340 -0.000 0.000 0.272 90 R C 1.083 177.351 176.300 -0.054 0.000 0.991 90 R CA 0.027 56.145 56.100 0.030 0.000 1.010 90 R CB 1.034 31.324 30.300 -0.017 0.000 1.141 90 R HN -0.037 nan 8.270 nan 0.000 0.494 91 T N -3.257 111.221 114.554 -0.127 0.000 3.022 91 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 91 T C 0.509 174.993 174.700 -0.360 0.000 1.060 91 T CA -0.039 61.915 62.100 -0.243 0.000 1.013 91 T CB -0.034 68.730 68.868 -0.175 0.000 0.982 91 T HN 0.549 nan 8.240 nan 0.000 0.508 92 N N 1.052 119.575 118.700 -0.296 0.000 2.501 92 N HA 0.495 5.235 4.740 -0.000 0.000 0.245 92 N C -1.187 174.110 175.510 -0.355 0.000 0.974 92 N CA -0.529 52.324 53.050 -0.328 0.000 0.941 92 N CB 0.651 39.011 38.487 -0.212 0.000 1.122 92 N HN 0.241 nan 8.380 nan 0.000 0.507 93 L N 1.946 122.878 121.223 -0.486 0.000 2.334 93 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 93 L C 0.541 177.243 176.870 -0.279 0.000 1.013 93 L CA -0.853 53.715 54.840 -0.454 0.000 0.816 93 L CB 1.984 43.660 42.059 -0.639 0.000 1.278 93 L HN 0.477 nan 8.230 nan 0.000 0.431 94 T N -1.609 112.817 114.554 -0.214 0.000 2.945 94 T HA 0.692 5.042 4.350 -0.000 0.000 0.286 94 T C -0.811 173.873 174.700 -0.027 0.000 1.025 94 T CA -0.631 61.392 62.100 -0.129 0.000 1.039 94 T CB 1.634 70.425 68.868 -0.127 0.000 1.068 94 T HN 0.528 nan 8.240 nan 0.000 0.497 95 Y N -0.898 119.314 120.300 -0.147 0.000 2.588 95 Y HA 0.820 5.369 4.550 -0.000 0.000 0.343 95 Y C -0.821 175.077 175.900 -0.003 0.000 1.065 95 Y CA -1.534 56.521 58.100 -0.075 0.000 1.038 95 Y CB 1.826 40.214 38.460 -0.121 0.000 1.297 95 Y HN 0.976 nan 8.280 nan 0.000 0.467 96 R N 3.351 123.980 120.500 0.215 0.000 2.548 96 R HA 0.573 4.913 4.340 -0.000 0.000 0.280 96 R C -2.047 174.357 176.300 0.173 0.000 1.061 96 R CA -0.698 55.466 56.100 0.106 0.000 0.915 96 R CB 1.542 31.872 30.300 0.049 0.000 1.210 96 R HN 0.956 nan 8.270 nan 0.000 0.442 97 I N 6.106 126.748 120.570 0.119 0.000 2.281 97 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 97 I C 1.342 177.411 176.117 -0.081 0.000 1.085 97 I CA -0.335 60.966 61.300 0.002 0.000 1.257 97 I CB 1.115 39.052 38.000 -0.105 0.000 1.430 97 I HN 0.605 nan 8.210 nan 0.000 0.489 98 R N 3.970 124.445 120.500 -0.041 0.000 2.148 98 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 98 R C 0.112 176.380 176.300 -0.053 0.000 1.088 98 R CA 0.692 56.781 56.100 -0.019 0.000 0.985 98 R CB -0.266 30.049 30.300 0.026 0.000 0.880 98 R HN 0.758 nan 8.270 nan 0.000 0.451 99 N N -1.594 117.019 118.700 -0.145 0.000 3.020 99 N HA 0.141 4.881 4.740 -0.000 0.000 0.248 99 N C -1.516 173.847 175.510 -0.245 0.000 1.480 99 N CA -0.795 52.200 53.050 -0.091 0.000 0.874 99 N CB 0.586 39.078 38.487 0.007 0.000 1.433 99 N HN -0.163 nan 8.380 nan 0.000 0.530 100 Y N -1.542 118.741 120.300 -0.028 0.000 2.602 100 Y HA 0.631 5.181 4.550 -0.000 0.000 0.342 100 Y C 0.406 175.949 175.900 -0.595 0.000 1.029 100 Y CA -0.912 57.030 58.100 -0.263 0.000 1.080 100 Y CB 2.209 40.571 38.460 -0.164 0.000 1.284 100 Y HN 0.625 nan 8.280 nan 0.000 0.485 101 T N 3.534 117.578 114.554 -0.850 0.000 2.845 101 T HA 0.258 4.608 4.350 -0.000 0.000 0.288 101 T C -1.708 172.842 174.700 -0.250 0.000 0.980 101 T CA -2.125 59.574 62.100 -0.669 0.000 1.071 101 T CB 0.809 69.223 68.868 -0.757 0.000 0.941 101 T HN 0.496 nan 8.240 nan 0.000 0.487 102 P HA 0.001 nan 4.420 nan 0.000 0.237 102 P C 0.772 178.040 177.300 -0.054 0.000 1.178 102 P CA 0.619 63.674 63.100 -0.075 0.000 0.766 102 P CB 0.255 31.927 31.700 -0.047 0.000 0.876 103 Q N -0.528 119.247 119.800 -0.042 0.000 2.436 103 Q HA 0.099 4.439 4.340 -0.000 0.000 0.209 103 Q C 0.699 176.697 176.000 -0.005 0.000 0.965 103 Q CA 0.603 56.402 55.803 -0.008 0.000 0.910 103 Q CB -0.011 28.749 28.738 0.037 0.000 0.980 103 Q HN 0.349 nan 8.270 nan 0.000 0.491 104 L N -0.648 120.561 121.223 -0.024 0.000 2.409 104 L HA 0.318 4.658 4.340 -0.000 0.000 0.255 104 L C -0.199 176.646 176.870 -0.042 0.000 1.027 104 L CA -1.054 53.778 54.840 -0.014 0.000 0.834 104 L CB 2.091 44.158 42.059 0.012 0.000 1.426 104 L HN -0.090 nan 8.230 nan 0.000 0.411 105 S N -1.149 114.527 115.700 -0.040 0.000 2.585 105 S HA 0.170 4.640 4.470 -0.000 0.000 0.273 105 S C 0.672 175.217 174.600 -0.092 0.000 1.339 105 S CA -0.550 57.605 58.200 -0.074 0.000 1.028 105 S CB 1.064 64.231 63.200 -0.054 0.000 0.906 105 S HN 0.713 nan 8.310 nan 0.000 0.528 106 E N 1.490 121.559 120.200 -0.218 0.000 2.118 106 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 106 E C 2.238 178.814 176.600 -0.039 0.000 0.992 106 E CA 1.365 57.560 56.400 -0.342 0.000 0.804 106 E CB -0.457 28.818 29.700 -0.708 0.000 0.741 106 E HN 0.848 nan 8.360 nan 0.000 0.458 107 A N 1.428 124.226 122.820 -0.036 0.000 1.930 107 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 107 A C 1.906 179.520 177.584 0.050 0.000 1.175 107 A CA 1.186 53.237 52.037 0.023 0.000 0.627 107 A CB -0.271 18.730 19.000 0.002 0.000 0.815 107 A HN 0.159 nan 8.150 nan 0.000 0.443 108 E N -0.358 119.863 120.200 0.034 0.000 2.106 108 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 108 E C 1.957 178.603 176.600 0.076 0.000 0.984 108 E CA 1.212 57.640 56.400 0.046 0.000 0.806 108 E CB -0.196 29.522 29.700 0.030 0.000 0.750 108 E HN 0.420 nan 8.360 nan 0.000 0.458 109 V N 1.301 121.279 119.914 0.107 0.000 2.307 109 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 109 V C 2.026 178.213 176.094 0.156 0.000 1.045 109 V CA 1.812 64.191 62.300 0.132 0.000 1.024 109 V CB -0.427 31.544 31.823 0.247 0.000 0.651 109 V HN 0.197 nan 8.190 nan 0.000 0.449 110 E N -0.121 120.209 120.200 0.216 0.000 2.085 110 E HA -0.283 4.066 4.350 -0.000 0.000 0.194 110 E C 2.397 179.109 176.600 0.186 0.000 0.994 110 E CA 1.442 57.979 56.400 0.227 0.000 0.801 110 E CB -0.170 29.667 29.700 0.229 0.000 0.743 110 E HN 0.286 nan 8.360 nan 0.000 0.453 111 R N 0.915 121.496 120.500 0.135 0.000 2.092 111 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 111 R C 1.877 178.247 176.300 0.116 0.000 1.119 111 R CA 1.625 57.790 56.100 0.109 0.000 0.970 111 R CB -0.739 29.599 30.300 0.063 0.000 0.864 111 R HN 0.148 nan 8.270 nan 0.000 0.440 112 A N 0.877 123.767 122.820 0.116 0.000 1.902 112 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 112 A C 2.007 179.710 177.584 0.198 0.000 1.181 112 A CA 1.521 53.656 52.037 0.164 0.000 0.623 112 A CB -0.481 18.592 19.000 0.121 0.000 0.818 112 A HN 0.271 nan 8.150 nan 0.000 0.443 113 I N 0.043 120.691 120.570 0.129 0.000 2.202 113 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 113 I C 2.319 178.532 176.117 0.160 0.000 1.091 113 I CA 1.859 63.226 61.300 0.111 0.000 1.368 113 I CB -1.325 36.751 38.000 0.126 0.000 1.058 113 I HN 0.421 nan 8.210 nan 0.000 0.410 114 K N 0.915 121.458 120.400 0.238 0.000 2.009 114 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 114 K C 1.750 178.509 176.600 0.265 0.000 1.049 114 K CA 2.009 58.467 56.287 0.284 0.000 0.929 114 K CB -0.026 32.626 32.500 0.254 0.000 0.714 114 K HN 0.174 nan 8.250 nan 0.000 0.440 115 D N 0.147 120.691 120.400 0.239 0.000 2.144 115 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 115 D C 1.756 178.340 176.300 0.472 0.000 0.984 115 D CA 1.329 55.489 54.000 0.267 0.000 0.834 115 D CB -0.272 40.562 40.800 0.057 0.000 0.955 115 D HN 0.385 nan 8.370 nan 0.000 0.465 116 A N 0.289 123.389 122.820 0.466 0.000 1.877 116 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 116 A C 2.037 179.772 177.584 0.252 0.000 1.186 116 A CA 1.063 53.248 52.037 0.247 0.000 0.620 116 A CB -0.983 18.034 19.000 0.029 0.000 0.822 116 A HN 0.132 nan 8.150 nan 0.000 0.443 117 F N 0.360 120.397 119.950 0.144 0.000 2.171 117 F HA -0.109 4.417 4.527 -0.000 0.000 0.300 117 F C 2.418 178.267 175.800 0.081 0.000 1.090 117 F CA 1.556 59.440 58.000 -0.194 0.000 1.293 117 F CB -0.575 38.021 39.000 -0.673 0.000 1.013 117 F HN 0.341 nan 8.300 nan 0.000 0.486 118 E N 0.065 120.465 120.200 0.332 0.000 2.153 118 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 118 E C 2.389 179.112 176.600 0.204 0.000 0.988 118 E CA 0.867 57.429 56.400 0.269 0.000 0.811 118 E CB -0.367 29.458 29.700 0.208 0.000 0.746 118 E HN 0.394 nan 8.360 nan 0.000 0.466 119 L N -0.540 120.774 121.223 0.153 0.000 2.013 119 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 119 L C 2.161 178.956 176.870 -0.124 0.000 1.073 119 L CA 1.568 56.384 54.840 -0.040 0.000 0.753 119 L CB -0.370 41.578 42.059 -0.185 0.000 0.890 119 L HN 0.320 nan 8.230 nan 0.000 0.432 120 W N -0.965 120.440 121.300 0.174 0.000 2.418 120 W HA -0.097 4.563 4.660 -0.000 0.000 0.292 120 W C 2.806 179.456 176.519 0.218 0.000 1.213 120 W CA 0.696 58.158 57.345 0.195 0.000 1.283 120 W CB -0.392 29.215 29.460 0.244 0.000 1.119 120 W HN -0.026 nan 8.180 nan 0.000 0.542 121 S N 0.591 116.571 115.700 0.467 0.000 2.368 121 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 121 S C 2.052 176.753 174.600 0.168 0.000 1.030 121 S CA 1.736 60.121 58.200 0.309 0.000 0.999 121 S CB -0.969 62.416 63.200 0.307 0.000 0.844 121 S HN 0.245 nan 8.310 nan 0.000 0.459 122 V N -0.069 119.924 119.914 0.132 0.000 2.720 122 V HA 0.063 4.183 4.120 -0.000 0.000 0.256 122 V C 1.668 177.796 176.094 0.056 0.000 1.082 122 V CA 1.613 63.956 62.300 0.071 0.000 1.101 122 V CB -0.983 30.863 31.823 0.039 0.000 0.693 122 V HN 0.412 nan 8.190 nan 0.000 0.479 123 A N 0.073 122.939 122.820 0.077 0.000 2.430 123 A HA 0.632 4.952 4.320 -0.000 0.000 0.243 123 A C 1.002 178.648 177.584 0.104 0.000 1.254 123 A CA 0.520 52.598 52.037 0.069 0.000 0.914 123 A CB -0.093 18.934 19.000 0.045 0.000 0.998 123 A HN 0.977 nan 8.150 nan 0.000 0.515 124 S N -1.460 114.311 115.700 0.118 0.000 2.671 124 S HA 0.618 5.088 4.470 -0.000 0.000 0.277 124 S C -2.892 171.735 174.600 0.045 0.000 1.165 124 S CA -0.828 57.438 58.200 0.108 0.000 0.822 124 S CB 1.350 64.647 63.200 0.161 0.000 1.150 124 S HN -0.044 nan 8.310 nan 0.000 0.479 125 P HA 0.299 nan 4.420 nan 0.000 0.255 125 P C -0.435 176.782 177.300 -0.139 0.000 1.357 125 P CA -0.041 63.035 63.100 -0.039 0.000 0.839 125 P CB -0.247 31.446 31.700 -0.012 0.000 1.356 126 L N 0.649 121.753 121.223 -0.199 0.000 2.326 126 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 126 L C 0.378 176.944 176.870 -0.508 0.000 1.092 126 L CA -0.814 53.761 54.840 -0.441 0.000 0.810 126 L CB 0.663 42.391 42.059 -0.552 0.000 1.153 126 L HN -0.185 nan 8.230 nan 0.000 0.439 127 I N 2.025 122.184 120.570 -0.685 0.000 2.509 127 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 127 I C -0.815 174.817 176.117 -0.810 0.000 1.020 127 I CA -0.170 60.817 61.300 -0.521 0.000 1.088 127 I CB 1.713 39.553 38.000 -0.268 0.000 1.267 127 I HN 0.185 nan 8.210 nan 0.000 0.430 128 F N 2.398 122.228 119.950 -0.199 0.000 2.467 128 F HA 0.608 5.135 4.527 -0.000 0.000 0.336 128 F C 0.083 175.804 175.800 -0.131 0.000 1.123 128 F CA -0.658 57.164 58.000 -0.296 0.000 0.964 128 F CB 2.143 40.742 39.000 -0.668 0.000 1.136 128 F HN 0.284 nan 8.300 nan 0.000 0.447 129 T N 3.103 117.650 114.554 -0.013 0.000 2.770 129 T HA 0.367 4.717 4.350 -0.000 0.000 0.283 129 T C -0.205 174.282 174.700 -0.355 0.000 0.988 129 T CA -0.784 61.251 62.100 -0.110 0.000 0.957 129 T CB 1.265 70.055 68.868 -0.130 0.000 0.930 129 T HN 0.534 nan 8.240 nan 0.000 0.443 130 R N 3.619 123.767 120.500 -0.586 0.000 2.490 130 R HA 0.584 4.923 4.340 -0.000 0.000 0.280 130 R C -0.186 175.847 176.300 -0.445 0.000 1.077 130 R CA -0.416 55.087 56.100 -0.995 0.000 1.065 130 R CB 0.289 30.091 30.300 -0.830 0.000 1.003 130 R HN 0.800 nan 8.270 nan 0.000 0.470 131 I N 0.037 120.391 120.570 -0.360 0.000 2.892 131 I HA 0.389 4.559 4.170 -0.000 0.000 0.306 131 I C -0.315 175.734 176.117 -0.113 0.000 1.078 131 I CA -0.821 60.372 61.300 -0.178 0.000 1.032 131 I CB 2.716 40.639 38.000 -0.128 0.000 1.229 131 I HN 0.518 nan 8.210 nan 0.000 0.435 132 S N 0.933 116.597 115.700 -0.060 0.000 2.497 132 S HA 0.259 4.729 4.470 -0.000 0.000 0.221 132 S C 0.385 174.984 174.600 -0.001 0.000 1.037 132 S CA 0.070 58.258 58.200 -0.019 0.000 0.920 132 S CB 0.091 63.286 63.200 -0.007 0.000 0.800 132 S HN 0.628 nan 8.310 nan 0.000 0.505 133 Q N -0.622 119.173 119.800 -0.008 0.000 2.462 133 Q HA 0.575 4.915 4.340 -0.000 0.000 0.285 133 Q C -0.009 175.990 176.000 -0.001 0.000 1.035 133 Q CA -0.082 55.723 55.803 0.004 0.000 0.799 133 Q CB 2.017 30.760 28.738 0.007 0.000 1.452 133 Q HN 0.389 nan 8.270 nan 0.000 0.404 134 G N 1.290 110.096 108.800 0.010 0.000 2.526 134 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.250 134 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.250 134 G C -1.232 173.678 174.900 0.017 0.000 1.289 134 G CA -0.756 44.349 45.100 0.009 0.000 0.947 134 G HN 0.384 nan 8.290 nan 0.000 0.517 135 E N 0.660 120.870 120.200 0.017 0.000 2.092 135 E HA 0.644 4.993 4.350 -0.000 0.000 0.271 135 E C 0.657 177.269 176.600 0.020 0.000 0.919 135 E CA 0.306 56.724 56.400 0.029 0.000 0.760 135 E CB 1.154 30.877 29.700 0.037 0.000 1.106 135 E HN 1.047 nan 8.360 nan 0.000 0.408 136 A N 3.056 125.893 122.820 0.028 0.000 2.264 136 A HA 0.267 4.587 4.320 -0.000 0.000 0.304 136 A C 0.810 178.413 177.584 0.033 0.000 1.100 136 A CA -0.430 51.614 52.037 0.012 0.000 0.839 136 A CB 0.530 19.546 19.000 0.026 0.000 1.121 136 A HN 0.472 nan 8.150 nan 0.000 0.496 137 D N 0.062 120.445 120.400 -0.029 0.000 2.117 137 D HA -0.031 4.609 4.640 -0.000 0.000 0.198 137 D C 0.234 176.583 176.300 0.082 0.000 0.982 137 D CA 1.613 55.585 54.000 -0.048 0.000 0.828 137 D CB 0.007 40.546 40.800 -0.435 0.000 0.967 137 D HN 0.497 nan 8.370 nan 0.000 0.464 138 I N 2.135 122.749 120.570 0.073 0.000 2.359 138 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 138 I C -0.292 175.971 176.117 0.244 0.000 1.018 138 I CA -0.531 60.886 61.300 0.195 0.000 1.173 138 I CB 1.022 39.127 38.000 0.175 0.000 1.326 138 I HN -0.256 nan 8.210 nan 0.000 0.462 139 N N 7.132 125.986 118.700 0.256 0.000 2.455 139 N HA 0.504 5.244 4.740 -0.000 0.000 0.280 139 N C -0.676 175.023 175.510 0.315 0.000 1.055 139 N CA -0.284 52.920 53.050 0.257 0.000 0.961 139 N CB 2.457 41.086 38.487 0.237 0.000 1.121 139 N HN 0.396 nan 8.380 nan 0.000 0.476 140 I N 1.620 122.354 120.570 0.273 0.000 2.378 140 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 140 I C -0.105 176.068 176.117 0.092 0.000 0.992 140 I CA -0.351 61.106 61.300 0.261 0.000 1.154 140 I CB 1.669 39.819 38.000 0.249 0.000 1.315 140 I HN 0.474 nan 8.210 nan 0.000 0.448 141 A N 5.383 128.217 122.820 0.023 0.000 2.606 141 A HA 0.812 5.132 4.320 -0.000 0.000 0.293 141 A C -1.646 175.647 177.584 -0.484 0.000 1.082 141 A CA -0.460 51.413 52.037 -0.274 0.000 0.685 141 A CB 0.961 19.674 19.000 -0.479 0.000 1.284 141 A HN 0.414 nan 8.150 nan 0.000 0.408 142 F N 1.202 120.891 119.950 -0.434 0.000 2.411 142 F HA 0.663 5.190 4.527 -0.000 0.000 0.352 142 F C -0.618 174.932 175.800 -0.417 0.000 1.123 142 F CA 0.152 57.987 58.000 -0.275 0.000 1.044 142 F CB 1.306 40.208 39.000 -0.163 0.000 1.135 142 F HN 0.489 nan 8.300 nan 0.000 0.461 143 Y N 0.894 121.244 120.300 0.083 0.000 2.570 143 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 143 Y C -0.402 175.585 175.900 0.146 0.000 1.014 143 Y CA -1.261 56.846 58.100 0.012 0.000 1.063 143 Y CB 1.890 40.105 38.460 -0.410 0.000 1.272 143 Y HN 0.409 nan 8.280 nan 0.000 0.477 144 Q N 2.179 122.215 119.800 0.394 0.000 2.337 144 Q HA 0.500 4.840 4.340 -0.000 0.000 0.266 144 Q C -0.266 175.969 176.000 0.391 0.000 1.023 144 Q CA -0.678 55.329 55.803 0.340 0.000 0.829 144 Q CB 1.085 29.963 28.738 0.234 0.000 1.306 144 Q HN 0.656 nan 8.270 nan 0.000 0.449 145 R N 1.404 122.140 120.500 0.393 0.000 3.587 145 R HA -0.265 4.075 4.340 -0.000 0.000 0.556 145 R C -0.778 175.715 176.300 0.322 0.000 0.241 145 R CA 1.987 58.276 56.100 0.315 0.000 1.724 145 R CB -1.917 28.498 30.300 0.193 0.000 0.885 145 R HN 0.838 nan 8.270 nan 0.000 0.613 146 D N 2.498 122.998 120.400 0.168 0.000 2.371 146 D HA 0.124 4.764 4.640 -0.000 0.000 0.256 146 D C 0.875 177.220 176.300 0.075 0.000 1.193 146 D CA 0.448 54.475 54.000 0.045 0.000 0.881 146 D CB 0.175 40.980 40.800 0.007 0.000 1.143 146 D HN 0.477 nan 8.370 nan 0.000 0.473 147 H N 1.471 120.493 119.070 -0.081 0.000 2.665 147 H HA 0.349 4.905 4.556 -0.000 0.000 0.248 147 H C 0.994 176.171 175.328 -0.253 0.000 1.175 147 H CA -0.255 55.660 56.048 -0.221 0.000 0.952 147 H CB 0.034 29.517 29.762 -0.465 0.000 1.883 147 H HN 0.614 nan 8.280 nan 0.000 0.623 148 G N 2.686 111.335 108.800 -0.252 0.000 2.176 148 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 148 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 148 G C 0.392 175.182 174.900 -0.184 0.000 0.979 148 G CA 0.524 45.514 45.100 -0.183 0.000 0.641 148 G HN 0.597 nan 8.290 nan 0.000 0.530 149 D N -0.529 119.717 120.400 -0.258 0.000 2.462 149 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 149 D C 1.059 177.282 176.300 -0.127 0.000 1.173 149 D CA -0.227 53.686 54.000 -0.145 0.000 0.831 149 D CB -0.297 40.500 40.800 -0.006 0.000 1.001 149 D HN 0.140 nan 8.370 nan 0.000 0.499 150 N N -0.731 117.867 118.700 -0.169 0.000 2.828 150 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 150 N C -0.964 174.451 175.510 -0.159 0.000 1.044 150 N CA 0.992 53.961 53.050 -0.136 0.000 0.851 150 N CB -1.459 36.974 38.487 -0.089 0.000 1.136 150 N HN 0.201 nan 8.380 nan 0.000 0.572 151 S N 0.586 116.147 115.700 -0.232 0.000 2.158 151 S HA 0.294 4.764 4.470 -0.000 0.000 0.160 151 S C -2.492 171.962 174.600 -0.244 0.000 1.693 151 S CA -0.746 57.312 58.200 -0.237 0.000 1.251 151 S CB 2.356 65.320 63.200 -0.393 0.000 1.153 151 S HN 0.102 nan 8.310 nan 0.000 0.439 152 P HA 0.231 nan 4.420 nan 0.000 0.271 152 P C -0.406 176.884 177.300 -0.018 0.000 1.218 152 P CA -0.346 62.690 63.100 -0.108 0.000 0.780 152 P CB 0.449 32.130 31.700 -0.032 0.000 0.901 153 F N 1.603 121.722 119.950 0.282 0.000 2.399 153 F HA 0.116 4.643 4.527 -0.000 0.000 0.313 153 F C 1.584 177.457 175.800 0.123 0.000 1.202 153 F CA 0.290 58.409 58.000 0.198 0.000 1.192 153 F CB 0.122 39.233 39.000 0.185 0.000 1.256 153 F HN 0.330 nan 8.300 nan 0.000 0.558 154 D N -0.965 119.636 120.400 0.335 0.000 2.623 154 D HA 0.378 5.018 4.640 -0.000 0.000 0.252 154 D C 0.630 177.001 176.300 0.118 0.000 1.294 154 D CA 0.222 54.327 54.000 0.176 0.000 0.824 154 D CB -0.033 40.844 40.800 0.130 0.000 1.070 154 D HN 0.767 nan 8.370 nan 0.000 0.487 155 G N 0.871 109.745 108.800 0.124 0.000 2.741 155 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.222 155 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.222 155 G C -2.604 172.301 174.900 0.008 0.000 1.364 155 G CA -0.874 44.264 45.100 0.063 0.000 0.866 155 G HN 0.234 nan 8.290 nan 0.000 0.555 156 P HA 0.109 nan 4.420 nan 0.000 0.264 156 P C 0.733 178.013 177.300 -0.033 0.000 1.183 156 P CA 1.004 64.079 63.100 -0.041 0.000 0.763 156 P CB 0.247 31.931 31.700 -0.026 0.000 0.807 157 N N 1.116 119.784 118.700 -0.053 0.000 1.476 157 N HA -0.257 4.483 4.740 -0.000 0.000 0.130 157 N C 0.910 176.352 175.510 -0.114 0.000 0.863 157 N CA 1.607 54.621 53.050 -0.061 0.000 0.896 157 N CB -1.635 36.873 38.487 0.034 0.000 1.018 157 N HN 0.768 nan 8.380 nan 0.000 0.624 158 G N 0.407 109.166 108.800 -0.068 0.000 2.583 158 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 158 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 158 G C 0.209 175.061 174.900 -0.080 0.000 1.203 158 G CA 1.263 46.337 45.100 -0.043 0.000 0.987 158 G HN 1.591 nan 8.290 nan 0.000 0.554 159 I N -0.073 120.490 120.570 -0.012 0.000 2.395 159 I HA 0.599 4.769 4.170 -0.000 0.000 0.289 159 I C 1.189 177.279 176.117 -0.046 0.000 1.023 159 I CA -0.604 60.699 61.300 0.006 0.000 1.350 159 I CB 1.199 39.267 38.000 0.112 0.000 1.409 159 I HN 0.381 nan 8.210 nan 0.000 0.507 160 L N 6.307 127.442 121.223 -0.146 0.000 2.162 160 L HA 0.496 4.836 4.340 -0.000 0.000 0.205 160 L C 1.101 177.903 176.870 -0.113 0.000 1.086 160 L CA 1.237 55.946 54.840 -0.217 0.000 0.778 160 L CB -1.482 40.406 42.059 -0.286 0.000 0.928 160 L HN 0.975 nan 8.230 nan 0.000 0.446 161 A N -2.307 120.496 122.820 -0.029 0.000 2.540 161 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 161 A C -1.340 176.293 177.584 0.082 0.000 1.083 161 A CA -0.542 51.428 52.037 -0.112 0.000 0.650 161 A CB 0.973 19.722 19.000 -0.417 0.000 1.292 161 A HN 0.408 nan 8.150 nan 0.000 0.435 162 H N -1.402 117.720 119.070 0.086 0.000 3.037 162 H HA 0.863 5.419 4.556 -0.000 0.000 0.355 162 H C -0.749 174.435 175.328 -0.240 0.000 1.263 162 H CA -0.579 55.416 56.048 -0.089 0.000 1.129 162 H CB 1.578 31.238 29.762 -0.171 0.000 1.861 162 H HN 1.624 nan 8.280 nan 0.000 0.546 163 A N 1.422 124.145 122.820 -0.161 0.000 2.566 163 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 163 A C -1.989 175.333 177.584 -0.437 0.000 1.112 163 A CA -0.781 51.167 52.037 -0.148 0.000 0.707 163 A CB 1.697 20.736 19.000 0.064 0.000 1.302 163 A HN 0.413 nan 8.150 nan 0.000 0.409 164 F N 0.638 120.552 119.950 -0.060 0.000 2.522 164 F HA 0.483 5.010 4.527 -0.000 0.000 0.324 164 F C 0.927 176.698 175.800 -0.048 0.000 1.077 164 F CA -0.434 57.511 58.000 -0.092 0.000 0.944 164 F CB 1.826 40.766 39.000 -0.101 0.000 1.175 164 F HN 0.759 nan 8.300 nan 0.000 0.468 165 Q N 1.923 121.764 119.800 0.068 0.000 2.474 165 Q HA 0.259 4.599 4.340 -0.000 0.000 0.256 165 Q C -2.652 173.272 176.000 -0.127 0.000 1.048 165 Q CA -1.718 54.066 55.803 -0.032 0.000 0.922 165 Q CB -0.167 28.523 28.738 -0.080 0.000 1.288 165 Q HN 0.266 nan 8.270 nan 0.000 0.484 166 P HA 0.087 nan 4.420 nan 0.000 0.261 166 P C -0.426 176.457 177.300 -0.695 0.000 1.173 166 P CA 1.104 63.632 63.100 -0.954 0.000 0.760 166 P CB 0.388 31.385 31.700 -1.172 0.000 0.783 167 G N 1.441 109.810 108.800 -0.717 0.000 2.320 167 G HA2 0.176 4.136 3.960 -0.000 0.000 0.297 167 G HA3 0.176 4.136 3.960 -0.000 0.000 0.297 167 G C -1.653 173.188 174.900 -0.098 0.000 1.344 167 G CA -0.671 44.243 45.100 -0.309 0.000 0.851 167 G HN 0.274 nan 8.290 nan 0.000 0.567 168 Q N -0.338 119.447 119.800 -0.024 0.000 2.407 168 Q HA 0.571 4.911 4.340 -0.000 0.000 0.214 168 Q C 1.451 177.468 176.000 0.028 0.000 1.043 168 Q CA 0.817 56.647 55.803 0.045 0.000 0.983 168 Q CB 0.631 29.387 28.738 0.031 0.000 1.211 168 Q HN 2.117 nan 8.270 nan 0.000 0.564 169 G N 1.127 109.954 108.800 0.045 0.000 2.629 169 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.313 169 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.313 169 G C 0.889 175.795 174.900 0.010 0.000 1.217 169 G CA 0.471 45.582 45.100 0.018 0.000 0.994 169 G HN 0.657 nan 8.290 nan 0.000 0.549 170 I N 3.205 123.721 120.570 -0.090 0.000 2.700 170 I HA 0.151 4.321 4.170 -0.000 0.000 0.261 170 I C 1.998 178.026 176.117 -0.149 0.000 1.219 170 I CA 1.023 62.200 61.300 -0.205 0.000 1.463 170 I CB -0.811 36.868 38.000 -0.535 0.000 1.092 170 I HN 0.715 nan 8.210 nan 0.000 0.452 171 G N 0.037 108.810 108.800 -0.045 0.000 2.321 171 G HA2 0.271 4.231 3.960 -0.000 0.000 0.237 171 G HA3 0.271 4.231 3.960 -0.000 0.000 0.237 171 G C 1.069 176.108 174.900 0.232 0.000 1.282 171 G CA 0.179 45.306 45.100 0.046 0.000 0.886 171 G HN 0.649 nan 8.290 nan 0.000 0.528 172 G N 1.986 110.967 108.800 0.301 0.000 2.284 172 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.261 172 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.261 172 G C 0.326 175.476 174.900 0.417 0.000 0.997 172 G CA 0.611 46.023 45.100 0.522 0.000 0.621 172 G HN 0.829 nan 8.290 nan 0.000 0.534 173 D N 1.064 121.668 120.400 0.340 0.000 2.372 173 D HA 0.596 5.236 4.640 -0.000 0.000 0.243 173 D C 0.519 177.005 176.300 0.309 0.000 1.121 173 D CA 1.047 55.236 54.000 0.316 0.000 0.898 173 D CB 1.294 42.246 40.800 0.252 0.000 1.202 173 D HN 0.862 nan 8.370 nan 0.000 0.428 174 A N 2.127 125.135 122.820 0.312 0.000 2.330 174 A HA 0.503 4.823 4.320 -0.000 0.000 0.313 174 A C -1.025 176.698 177.584 0.230 0.000 1.124 174 A CA -0.642 51.496 52.037 0.169 0.000 0.774 174 A CB 0.679 19.791 19.000 0.186 0.000 1.198 174 A HN 0.678 nan 8.150 nan 0.000 0.465 175 H N 1.053 120.121 119.070 -0.004 0.000 2.505 175 H HA 0.524 5.080 4.556 -0.000 0.000 0.338 175 H C -1.516 173.552 175.328 -0.432 0.000 1.057 175 H CA -0.457 55.603 56.048 0.020 0.000 1.202 175 H CB 1.661 31.685 29.762 0.437 0.000 1.466 175 H HN 0.577 nan 8.280 nan 0.000 0.499 176 F N 1.083 120.873 119.950 -0.267 0.000 2.443 176 F HA 0.084 4.611 4.527 -0.000 0.000 0.335 176 F C 0.593 176.079 175.800 -0.524 0.000 1.104 176 F CA -0.996 56.701 58.000 -0.506 0.000 1.013 176 F CB 1.086 39.449 39.000 -1.063 0.000 1.136 176 F HN 0.515 nan 8.300 nan 0.000 0.470 177 D N 2.462 122.483 120.400 -0.632 0.000 2.363 177 D HA 0.132 4.772 4.640 -0.000 0.000 0.263 177 D C 1.020 177.410 176.300 0.151 0.000 1.258 177 D CA 0.258 53.803 54.000 -0.759 0.000 0.907 177 D CB 1.298 41.628 40.800 -0.783 0.000 1.107 177 D HN 0.687 nan 8.370 nan 0.000 0.495 178 A N 4.374 127.317 122.820 0.204 0.000 2.131 178 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 178 A C 1.638 179.347 177.584 0.209 0.000 1.158 178 A CA 1.079 53.324 52.037 0.348 0.000 0.665 178 A CB -0.182 18.969 19.000 0.252 0.000 0.795 178 A HN 0.699 nan 8.150 nan 0.000 0.460 179 E N 0.160 120.416 120.200 0.092 0.000 2.476 179 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 179 E C -0.173 176.371 176.600 -0.092 0.000 1.064 179 E CA -0.153 56.257 56.400 0.016 0.000 0.866 179 E CB 0.204 29.921 29.700 0.027 0.000 0.952 179 E HN 0.563 nan 8.360 nan 0.000 0.492 180 E N 0.770 120.835 120.200 -0.225 0.000 2.312 180 E HA 0.168 4.518 4.350 -0.000 0.000 0.259 180 E C -0.176 176.105 176.600 -0.531 0.000 1.122 180 E CA -0.140 55.952 56.400 -0.513 0.000 0.922 180 E CB 0.977 29.980 29.700 -1.160 0.000 1.109 180 E HN -0.190 nan 8.360 nan 0.000 0.442 181 T N 1.582 115.864 114.554 -0.454 0.000 2.762 181 T HA 0.243 4.593 4.350 -0.000 0.000 0.303 181 T C -0.577 173.940 174.700 -0.305 0.000 0.977 181 T CA -0.363 61.566 62.100 -0.286 0.000 0.961 181 T CB -0.175 68.565 68.868 -0.215 0.000 0.944 181 T HN 0.183 nan 8.240 nan 0.000 0.481 182 W N 3.058 124.376 121.300 0.031 0.000 2.338 182 W HA 0.477 5.137 4.660 -0.000 0.000 0.307 182 W C 1.023 177.554 176.519 0.020 0.000 1.167 182 W CA -0.793 56.583 57.345 0.052 0.000 1.208 182 W CB 0.966 30.465 29.460 0.065 0.000 1.228 182 W HN 0.598 nan 8.180 nan 0.000 0.499 183 T N -1.019 113.718 114.554 0.304 0.000 2.858 183 T HA 0.409 4.759 4.350 -0.000 0.000 0.285 183 T C 0.004 174.819 174.700 0.192 0.000 1.052 183 T CA -1.032 61.170 62.100 0.170 0.000 1.009 183 T CB 1.476 70.386 68.868 0.070 0.000 1.241 183 T HN 0.590 nan 8.240 nan 0.000 0.542 184 N N -0.624 118.153 118.700 0.129 0.000 2.365 184 N HA 0.278 5.018 4.740 -0.000 0.000 0.257 184 N C 0.144 175.722 175.510 0.114 0.000 1.287 184 N CA -0.673 52.459 53.050 0.136 0.000 0.882 184 N CB 0.882 39.424 38.487 0.093 0.000 1.250 184 N HN 0.833 nan 8.380 nan 0.000 0.507 185 T N -3.105 111.501 114.554 0.087 0.000 2.676 185 T HA 0.292 4.642 4.350 -0.000 0.000 0.269 185 T C 1.149 175.767 174.700 -0.136 0.000 0.952 185 T CA -0.112 61.991 62.100 0.005 0.000 1.040 185 T CB 1.064 69.899 68.868 -0.056 0.000 1.352 185 T HN 0.028 nan 8.240 nan 0.000 0.554 186 S N -0.300 115.119 115.700 -0.469 0.000 2.527 186 S HA 0.375 4.845 4.470 -0.000 0.000 0.222 186 S C 1.183 175.379 174.600 -0.673 0.000 0.985 186 S CA -0.107 57.315 58.200 -1.297 0.000 0.921 186 S CB -0.925 61.576 63.200 -1.166 0.000 0.772 186 S HN 1.124 nan 8.310 nan 0.000 0.529 187 A N 2.410 125.027 122.820 -0.337 0.000 2.483 187 A HA 0.352 4.672 4.320 -0.000 0.000 0.238 187 A C 0.137 177.584 177.584 -0.230 0.000 1.070 187 A CA -0.516 51.377 52.037 -0.239 0.000 0.770 187 A CB -0.168 18.728 19.000 -0.174 0.000 1.008 187 A HN 0.397 nan 8.150 nan 0.000 0.497 188 N N 0.941 119.436 118.700 -0.342 0.000 2.434 188 N HA 0.275 5.014 4.740 -0.000 0.000 0.268 188 N C -1.464 173.625 175.510 -0.703 0.000 1.256 188 N CA 0.905 53.557 53.050 -0.663 0.000 0.914 188 N CB -0.147 37.672 38.487 -1.113 0.000 1.088 188 N HN 0.471 nan 8.380 nan 0.000 0.478 189 Y N 0.270 120.440 120.300 -0.218 0.000 2.332 189 Y HA 0.254 4.804 4.550 -0.000 0.000 0.326 189 Y C 0.521 176.526 175.900 0.176 0.000 0.978 189 Y CA -1.004 56.954 58.100 -0.237 0.000 1.205 189 Y CB 0.835 38.926 38.460 -0.614 0.000 1.131 189 Y HN 0.401 nan 8.280 nan 0.000 0.462 190 N N 3.858 122.857 118.700 0.498 0.000 2.420 190 N HA -0.017 4.723 4.740 -0.000 0.000 0.262 190 N C 0.875 176.691 175.510 0.511 0.000 1.144 190 N CA 0.041 53.394 53.050 0.505 0.000 0.952 190 N CB 0.968 39.830 38.487 0.626 0.000 1.081 190 N HN 0.861 nan 8.380 nan 0.000 0.480 191 L N 6.434 127.913 121.223 0.427 0.000 2.042 191 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 191 L C 1.865 178.797 176.870 0.102 0.000 1.076 191 L CA 1.717 56.674 54.840 0.195 0.000 0.749 191 L CB -0.932 41.126 42.059 -0.002 0.000 0.893 191 L HN 0.668 nan 8.230 nan 0.000 0.432 192 F N -0.354 119.625 119.950 0.047 0.000 2.095 192 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 192 F C 2.031 177.831 175.800 -0.000 0.000 1.104 192 F CA 1.968 59.968 58.000 -0.001 0.000 1.232 192 F CB -0.524 38.488 39.000 0.020 0.000 0.987 192 F HN 0.057 nan 8.300 nan 0.000 0.475 193 L N -0.452 120.659 121.223 -0.187 0.000 2.083 193 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 193 L C 2.383 179.200 176.870 -0.087 0.000 1.083 193 L CA 1.030 55.685 54.840 -0.310 0.000 0.752 193 L CB -0.743 41.249 42.059 -0.112 0.000 0.899 193 L HN 0.085 nan 8.230 nan 0.000 0.433 194 V N -0.122 119.873 119.914 0.136 0.000 2.307 194 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 194 V C 2.730 178.850 176.094 0.044 0.000 1.045 194 V CA 1.720 64.141 62.300 0.203 0.000 1.024 194 V CB -0.841 31.228 31.823 0.409 0.000 0.651 194 V HN 0.463 nan 8.190 nan 0.000 0.449 195 A N 0.127 122.893 122.820 -0.089 0.000 1.902 195 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 195 A C 2.435 179.538 177.584 -0.802 0.000 1.181 195 A CA 2.122 53.872 52.037 -0.478 0.000 0.623 195 A CB -0.808 17.841 19.000 -0.584 0.000 0.818 195 A HN 0.566 nan 8.150 nan 0.000 0.443 196 A N -0.787 121.759 122.820 -0.456 0.000 1.908 196 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 196 A C 2.015 179.652 177.584 0.088 0.000 1.181 196 A CA 2.194 54.119 52.037 -0.187 0.000 0.627 196 A CB -0.953 17.810 19.000 -0.395 0.000 0.818 196 A HN 0.812 nan 8.150 nan 0.000 0.445 197 H N -0.182 118.850 119.070 -0.065 0.000 2.290 197 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 197 H C 1.985 177.268 175.328 -0.075 0.000 1.087 197 H CA 1.991 58.047 56.048 0.013 0.000 1.291 197 H CB 0.036 29.809 29.762 0.019 0.000 1.369 197 H HN 0.389 nan 8.280 nan 0.000 0.492 198 E N 0.209 120.355 120.200 -0.091 0.000 2.085 198 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 198 E C 2.123 178.674 176.600 -0.082 0.000 0.994 198 E CA 0.830 57.162 56.400 -0.113 0.000 0.801 198 E CB -0.518 29.021 29.700 -0.269 0.000 0.743 198 E HN 0.520 nan 8.360 nan 0.000 0.453 199 F N 0.862 120.729 119.950 -0.137 0.000 2.269 199 F HA -0.024 4.503 4.527 -0.000 0.000 0.301 199 F C 2.438 177.930 175.800 -0.513 0.000 1.082 199 F CA 0.846 58.689 58.000 -0.262 0.000 1.360 199 F CB -1.454 37.330 39.000 -0.360 0.000 1.041 199 F HN 0.070 nan 8.300 nan 0.000 0.512 200 G N -0.586 107.959 108.800 -0.424 0.000 2.440 200 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 200 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 200 G C 1.634 176.278 174.900 -0.427 0.000 1.154 200 G CA 0.955 45.597 45.100 -0.763 0.000 0.767 200 G HN 0.328 nan 8.290 nan 0.000 0.552 201 H N 0.882 119.823 119.070 -0.216 0.000 2.321 201 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 201 H C 3.043 178.349 175.328 -0.038 0.000 1.087 201 H CA 1.387 57.350 56.048 -0.143 0.000 1.319 201 H CB -0.618 29.055 29.762 -0.150 0.000 1.379 201 H HN 0.269 nan 8.280 nan 0.000 0.501 202 S N 0.498 116.308 115.700 0.183 0.000 2.420 202 S HA -0.091 4.379 4.470 -0.000 0.000 0.237 202 S C 2.185 177.009 174.600 0.374 0.000 1.023 202 S CA 0.761 59.140 58.200 0.297 0.000 0.991 202 S CB -0.162 63.257 63.200 0.365 0.000 0.792 202 S HN 0.290 nan 8.310 nan 0.000 0.488 203 L N -0.308 121.030 121.223 0.192 0.000 2.567 203 L HA 0.273 4.613 4.340 -0.000 0.000 0.225 203 L C 1.630 178.625 176.870 0.207 0.000 1.119 203 L CA 0.463 55.472 54.840 0.282 0.000 0.871 203 L CB 0.006 42.100 42.059 0.059 0.000 1.036 203 L HN 0.492 nan 8.230 nan 0.000 0.459 204 G N -0.207 108.625 108.800 0.054 0.000 2.175 204 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.182 204 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.182 204 G C -0.335 174.558 174.900 -0.012 0.000 1.003 204 G CA -0.648 44.447 45.100 -0.008 0.000 0.666 204 G HN 0.016 nan 8.290 nan 0.000 0.506 205 L N 1.233 122.442 121.223 -0.025 0.000 2.357 205 L HA 0.913 5.253 4.340 -0.000 0.000 0.273 205 L C 0.856 177.756 176.870 0.049 0.000 1.080 205 L CA 0.082 54.920 54.840 -0.003 0.000 0.803 205 L CB 1.319 43.338 42.059 -0.066 0.000 1.174 205 L HN 0.514 nan 8.230 nan 0.000 0.443 206 A N 1.781 124.642 122.820 0.070 0.000 2.452 206 A HA 0.555 4.875 4.320 -0.000 0.000 0.285 206 A C -0.538 177.105 177.584 0.098 0.000 1.209 206 A CA -0.461 51.606 52.037 0.049 0.000 0.940 206 A CB 0.150 19.162 19.000 0.020 0.000 1.440 206 A HN 0.767 nan 8.150 nan 0.000 0.480 207 H N -0.147 119.033 119.070 0.183 0.000 2.732 207 H HA 0.361 4.917 4.556 -0.000 0.000 0.351 207 H C 0.362 175.778 175.328 0.146 0.000 1.090 207 H CA 0.500 56.649 56.048 0.168 0.000 1.431 207 H CB 0.949 30.793 29.762 0.136 0.000 1.447 207 H HN 0.544 nan 8.280 nan 0.000 0.582 208 S N 0.679 116.580 115.700 0.334 0.000 2.616 208 S HA 0.084 4.554 4.470 -0.000 0.000 0.277 208 S C 1.122 175.889 174.600 0.278 0.000 1.234 208 S CA -0.412 57.955 58.200 0.279 0.000 1.028 208 S CB 0.778 64.157 63.200 0.299 0.000 0.988 208 S HN 0.754 nan 8.310 nan 0.000 0.522 209 S N 1.797 117.630 115.700 0.222 0.000 2.548 209 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 209 S C 0.191 174.945 174.600 0.257 0.000 0.976 209 S CA -0.226 58.111 58.200 0.228 0.000 0.908 209 S CB -0.179 63.097 63.200 0.128 0.000 0.781 209 S HN 0.730 nan 8.310 nan 0.000 0.519 210 D N 3.628 124.154 120.400 0.211 0.000 2.336 210 D HA 0.228 4.868 4.640 -0.000 0.000 0.249 210 D C -1.393 174.860 176.300 -0.079 0.000 1.213 210 D CA -2.252 51.797 54.000 0.082 0.000 0.870 210 D CB 1.604 42.455 40.800 0.086 0.000 1.076 210 D HN 0.072 nan 8.370 nan 0.000 0.483 211 P HA -0.069 nan 4.420 nan 0.000 0.226 211 P C 1.048 178.034 177.300 -0.524 0.000 1.146 211 P CA 0.609 63.119 63.100 -0.984 0.000 0.773 211 P CB 0.281 31.570 31.700 -0.685 0.000 0.772 212 G N -0.614 108.049 108.800 -0.228 0.000 2.838 212 G HA2 0.273 4.233 3.960 -0.000 0.000 0.210 212 G HA3 0.273 4.233 3.960 -0.000 0.000 0.210 212 G C 0.686 175.566 174.900 -0.034 0.000 1.153 212 G CA 0.295 45.325 45.100 -0.115 0.000 0.778 212 G HN 0.460 nan 8.290 nan 0.000 0.539 213 A N 0.099 122.926 122.820 0.013 0.000 2.371 213 A HA 0.528 4.848 4.320 -0.000 0.000 0.257 213 A C 1.287 178.966 177.584 0.159 0.000 1.089 213 A CA -0.514 51.584 52.037 0.100 0.000 0.794 213 A CB 0.762 19.861 19.000 0.164 0.000 1.029 213 A HN 0.299 nan 8.150 nan 0.000 0.488 214 L N 1.794 123.114 121.223 0.161 0.000 2.131 214 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 214 L C 1.661 178.743 176.870 0.353 0.000 1.092 214 L CA 1.781 56.744 54.840 0.206 0.000 0.759 214 L CB -0.370 41.775 42.059 0.143 0.000 0.903 214 L HN 0.659 nan 8.230 nan 0.000 0.435 215 M N -0.925 118.871 119.600 0.327 0.000 2.691 215 M HA 0.017 4.497 4.480 -0.000 0.000 0.227 215 M C -0.150 176.420 176.300 0.449 0.000 1.120 215 M CA -0.188 55.320 55.300 0.348 0.000 1.034 215 M CB -1.678 31.061 32.600 0.231 0.000 1.675 215 M HN 0.166 nan 8.290 nan 0.000 0.514 216 Y N 3.771 124.204 120.300 0.222 0.000 2.425 216 Y HA 0.130 4.679 4.550 -0.000 0.000 0.331 216 Y C -1.216 174.663 175.900 -0.035 0.000 1.157 216 Y CA -1.667 56.486 58.100 0.089 0.000 1.372 216 Y CB 0.650 39.134 38.460 0.041 0.000 1.253 216 Y HN 0.086 nan 8.280 nan 0.000 0.536 217 P HA -0.130 nan 4.420 nan 0.000 0.228 217 P C -0.999 175.996 177.300 -0.509 0.000 1.151 217 P CA 1.170 63.771 63.100 -0.830 0.000 0.770 217 P CB 0.174 31.320 31.700 -0.924 0.000 0.786 218 N N -0.914 117.562 118.700 -0.372 0.000 2.361 218 N HA 0.234 4.974 4.740 -0.000 0.000 0.302 218 N C -0.786 174.756 175.510 0.053 0.000 1.074 218 N CA -0.862 52.132 53.050 -0.095 0.000 0.850 218 N CB 0.819 39.314 38.487 0.014 0.000 1.228 218 N HN -0.091 nan 8.380 nan 0.000 0.491 219 Y N 1.969 122.243 120.300 -0.044 0.000 2.497 219 Y HA 0.373 4.923 4.550 -0.000 0.000 0.334 219 Y C -0.532 175.425 175.900 0.095 0.000 1.199 219 Y CA -0.324 57.784 58.100 0.013 0.000 1.425 219 Y CB 0.408 38.884 38.460 0.027 0.000 1.291 219 Y HN 0.558 nan 8.280 nan 0.000 0.562 220 A N 6.670 129.084 122.820 -0.676 0.000 2.488 220 A HA 0.449 4.769 4.320 -0.000 0.000 0.295 220 A C -1.958 175.241 177.584 -0.641 0.000 1.045 220 A CA -0.690 51.081 52.037 -0.443 0.000 0.703 220 A CB 0.373 19.269 19.000 -0.173 0.000 1.271 220 A HN 0.736 nan 8.150 nan 0.000 0.400 221 F N 2.258 121.936 119.950 -0.453 0.000 2.412 221 F HA 0.682 5.209 4.527 -0.000 0.000 0.348 221 F C 0.527 176.224 175.800 -0.172 0.000 1.102 221 F CA 0.212 58.042 58.000 -0.282 0.000 1.196 221 F CB 0.784 39.748 39.000 -0.059 0.000 1.144 221 F HN 0.598 nan 8.300 nan 0.000 0.541 222 R N 3.755 123.630 120.500 -1.041 0.000 2.621 222 R HA 0.221 4.561 4.340 -0.000 0.000 0.292 222 R C -0.856 174.834 176.300 -1.016 0.000 0.969 222 R CA -1.202 54.495 56.100 -0.672 0.000 0.887 222 R CB 1.513 31.561 30.300 -0.421 0.000 1.180 222 R HN 0.491 nan 8.270 nan 0.000 0.450 223 E N 1.984 121.926 120.200 -0.429 0.000 2.694 223 E HA -0.086 4.264 4.350 -0.000 0.000 0.250 223 E C 0.667 177.172 176.600 -0.158 0.000 0.963 223 E CA 0.579 56.871 56.400 -0.179 0.000 0.949 223 E CB 0.842 30.564 29.700 0.036 0.000 0.911 223 E HN 0.732 nan 8.360 nan 0.000 0.500 224 T N -0.216 114.281 114.554 -0.096 0.000 2.896 224 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 224 T C 1.886 176.597 174.700 0.019 0.000 1.050 224 T CA 0.957 63.042 62.100 -0.024 0.000 1.140 224 T CB -0.229 68.653 68.868 0.025 0.000 0.877 224 T HN 0.413 nan 8.240 nan 0.000 0.457 225 S N 3.926 119.645 115.700 0.032 0.000 2.427 225 S HA -0.312 4.158 4.470 -0.000 0.000 0.261 225 S C 1.037 175.647 174.600 0.017 0.000 1.091 225 S CA 1.997 60.207 58.200 0.017 0.000 1.251 225 S CB -1.120 62.100 63.200 0.034 0.000 1.160 225 S HN 0.686 nan 8.310 nan 0.000 0.436 226 N N 0.172 118.899 118.700 0.046 0.000 2.610 226 N HA 0.362 5.101 4.740 -0.000 0.000 0.309 226 N C -1.073 174.477 175.510 0.067 0.000 1.536 226 N CA -0.336 52.736 53.050 0.037 0.000 0.954 226 N CB 0.372 38.868 38.487 0.015 0.000 1.310 226 N HN 0.507 nan 8.380 nan 0.000 0.502 227 Y N 2.082 122.373 120.300 -0.016 0.000 2.359 227 Y HA 0.380 4.930 4.550 -0.000 0.000 0.330 227 Y C 0.320 176.230 175.900 0.017 0.000 1.143 227 Y CA -0.566 57.541 58.100 0.010 0.000 1.318 227 Y CB 0.493 39.007 38.460 0.091 0.000 1.234 227 Y HN 0.209 nan 8.280 nan 0.000 0.522 228 S N 5.411 120.689 115.700 -0.704 0.000 2.564 228 S HA 0.449 4.919 4.470 -0.000 0.000 0.274 228 S C -1.373 172.772 174.600 -0.758 0.000 1.124 228 S CA -1.153 56.734 58.200 -0.521 0.000 0.869 228 S CB 1.512 64.551 63.200 -0.269 0.000 1.105 228 S HN 0.657 nan 8.310 nan 0.000 0.472 229 L N 2.414 123.339 121.223 -0.497 0.000 2.601 229 L HA 0.288 4.628 4.340 -0.000 0.000 0.277 229 L C -2.237 174.439 176.870 -0.323 0.000 1.219 229 L CA -0.652 53.922 54.840 -0.444 0.000 0.915 229 L CB -0.551 41.251 42.059 -0.428 0.000 1.160 229 L HN 0.545 nan 8.230 nan 0.000 0.494 230 P HA 0.039 nan 4.420 nan 0.000 0.270 230 P C 0.034 177.279 177.300 -0.091 0.000 1.223 230 P CA -0.319 62.694 63.100 -0.143 0.000 0.785 230 P CB 0.550 32.208 31.700 -0.071 0.000 0.923 231 Q N 1.662 121.430 119.800 -0.053 0.000 2.135 231 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 231 Q C 1.519 177.530 176.000 0.019 0.000 0.981 231 Q CA 2.171 57.962 55.803 -0.020 0.000 0.856 231 Q CB -0.992 27.745 28.738 -0.002 0.000 0.902 231 Q HN 0.483 nan 8.270 nan 0.000 0.425 232 D N -0.477 119.956 120.400 0.056 0.000 2.117 232 D HA -0.170 4.469 4.640 -0.000 0.000 0.197 232 D C 1.115 177.480 176.300 0.108 0.000 0.987 232 D CA 1.653 55.736 54.000 0.140 0.000 0.829 232 D CB -0.090 40.813 40.800 0.172 0.000 0.961 232 D HN 0.371 nan 8.370 nan 0.000 0.460 233 D N -0.196 120.246 120.400 0.071 0.000 2.144 233 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 233 D C 2.324 178.655 176.300 0.052 0.000 0.978 233 D CA 0.556 54.613 54.000 0.096 0.000 0.833 233 D CB 0.014 40.828 40.800 0.022 0.000 0.961 233 D HN 0.390 nan 8.370 nan 0.000 0.470 234 I N 1.676 122.229 120.570 -0.027 0.000 2.179 234 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 234 I C 1.986 178.064 176.117 -0.065 0.000 1.088 234 I CA 1.090 62.377 61.300 -0.022 0.000 1.357 234 I CB -0.182 37.794 38.000 -0.040 0.000 1.051 234 I HN -0.167 nan 8.210 nan 0.000 0.409 235 D N 0.995 121.322 120.400 -0.122 0.000 2.149 235 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 235 D C 2.137 177.992 176.300 -0.742 0.000 0.990 235 D CA 1.600 55.445 54.000 -0.258 0.000 0.839 235 D CB -0.601 40.156 40.800 -0.072 0.000 0.948 235 D HN 0.436 nan 8.370 nan 0.000 0.460 236 G N 1.359 109.631 108.800 -0.881 0.000 2.453 236 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 236 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 236 G C 1.650 176.356 174.900 -0.324 0.000 1.201 236 G CA 1.333 45.853 45.100 -0.967 0.000 0.784 236 G HN 0.355 nan 8.290 nan 0.000 0.545 237 I N -0.276 120.295 120.570 0.002 0.000 2.361 237 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 237 I C 2.523 178.715 176.117 0.124 0.000 1.133 237 I CA 1.087 62.490 61.300 0.172 0.000 1.413 237 I CB -0.732 37.514 38.000 0.409 0.000 1.073 237 I HN 0.083 nan 8.210 nan 0.000 0.424 238 Q N 1.773 121.592 119.800 0.031 0.000 2.084 238 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 238 Q C 2.537 178.530 176.000 -0.012 0.000 0.978 238 Q CA 1.872 57.695 55.803 0.032 0.000 0.844 238 Q CB -0.668 28.070 28.738 -0.000 0.000 0.898 238 Q HN 0.681 nan 8.270 nan 0.000 0.426 239 A N 0.860 123.621 122.820 -0.099 0.000 2.024 239 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 239 A C 2.065 179.608 177.584 -0.067 0.000 1.164 239 A CA 1.149 53.153 52.037 -0.055 0.000 0.643 239 A CB -0.471 18.506 19.000 -0.038 0.000 0.806 239 A HN 0.312 nan 8.150 nan 0.000 0.451 240 I N -3.334 117.153 120.570 -0.139 0.000 2.556 240 I HA -0.054 4.116 4.170 -0.000 0.000 0.251 240 I C 1.475 177.336 176.117 -0.428 0.000 1.105 240 I CA 0.882 61.973 61.300 -0.348 0.000 1.436 240 I CB -0.037 37.598 38.000 -0.609 0.000 1.139 240 I HN 0.337 nan 8.210 nan 0.000 0.438 241 Y N 1.137 121.456 120.300 0.033 0.000 2.467 241 Y HA 0.476 5.026 4.550 -0.000 0.000 0.250 241 Y C 1.130 177.047 175.900 0.029 0.000 1.155 241 Y CA 0.064 58.187 58.100 0.038 0.000 1.249 241 Y CB 0.129 38.620 38.460 0.052 0.000 1.146 241 Y HN 0.208 nan 8.280 nan 0.000 0.524 242 G N 0.000 108.875 108.800 0.124 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 45.151 45.100 0.086 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925