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 1jan_1_A 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 0.000 175.843 175.800 0.071 0.000 0.967 79 F CA 0.000 58.051 58.000 0.085 0.000 1.383 79 F CB 0.000 39.051 39.000 0.086 0.000 1.145 80 M N 1.482 121.245 119.600 0.272 0.000 2.271 80 M HA 0.305 nan 4.480 nan 0.000 0.285 80 M C -1.937 174.478 176.300 0.192 0.000 1.059 80 M CA -0.266 55.117 55.300 0.139 0.000 0.940 80 M CB 3.977 36.630 32.600 0.089 0.000 1.636 80 M HN 0.454 8.954 8.290 0.350 0.000 0.460 81 L N 1.919 123.240 121.223 0.162 0.000 2.312 81 L HA 0.371 nan 4.340 nan 0.000 0.281 81 L C -0.015 176.879 176.870 0.041 0.000 1.070 81 L CA -0.979 53.927 54.840 0.111 0.000 0.805 81 L CB 0.690 42.812 42.059 0.106 0.000 1.174 81 L HN 0.270 8.576 8.230 0.126 0.000 0.434 82 T N 6.238 120.799 114.554 0.012 0.000 2.866 82 T HA 0.029 nan 4.350 nan 0.000 0.293 82 T C -1.209 173.475 174.700 -0.027 0.000 1.005 82 T CA 0.569 62.656 62.100 -0.021 0.000 1.162 82 T CB -0.668 68.174 68.868 -0.043 0.000 0.968 82 T HN 0.097 8.345 8.240 0.013 0.000 0.530 83 P HA -0.135 nan 4.420 nan 0.000 0.264 83 P C 0.138 177.414 177.300 -0.039 0.000 1.193 83 P CA 0.794 63.875 63.100 -0.030 0.000 0.763 83 P CB -0.004 31.677 31.700 -0.032 0.000 0.810 84 G N 3.156 111.935 108.800 -0.035 0.000 2.213 84 G HA2 -0.360 nan 3.960 nan 0.000 0.226 84 G HA3 -0.360 nan 3.960 nan 0.000 0.226 84 G C -0.653 174.219 174.900 -0.047 0.000 0.992 84 G CA -0.458 44.618 45.100 -0.040 0.000 0.632 84 G HN 0.262 8.535 8.290 -0.027 0.000 0.511 85 N N -0.747 117.924 118.700 -0.048 0.000 2.671 85 N HA -0.276 nan 4.740 nan 0.000 0.261 85 N C -2.541 172.917 175.510 -0.087 0.000 1.053 85 N CA 0.057 53.070 53.050 -0.061 0.000 0.732 85 N CB -0.607 37.849 38.487 -0.051 0.000 0.887 85 N HN -0.179 8.090 8.380 -0.040 0.087 0.546 86 P HA 0.111 nan 4.420 nan 0.000 0.285 86 P C -2.005 175.195 177.300 -0.165 0.000 1.259 86 P CA -0.226 62.791 63.100 -0.138 0.000 0.794 86 P CB 0.885 32.492 31.700 -0.155 0.000 0.940 87 K N -1.298 119.007 120.400 -0.159 0.000 2.532 87 K HA 0.288 nan 4.320 nan 0.000 0.265 87 K C -0.478 176.138 176.600 0.027 0.000 0.948 87 K CA -1.455 54.787 56.287 -0.076 0.000 0.842 87 K CB 2.160 34.578 32.500 -0.137 0.000 1.392 87 K HN -0.012 8.154 8.250 -0.142 0.000 0.436 88 W N 1.761 123.224 121.300 0.272 0.000 2.304 88 W HA -0.078 nan 4.660 nan 0.000 0.313 88 W C 0.206 176.830 176.519 0.175 0.000 1.323 88 W CA 0.123 57.571 57.345 0.173 0.000 1.223 88 W CB 0.469 29.992 29.460 0.105 0.000 1.237 88 W HN 0.291 8.914 8.180 0.739 0.000 0.535 89 E N 3.520 123.915 120.200 0.326 0.000 2.359 89 E HA -0.070 nan 4.350 nan 0.000 0.187 89 E C -0.190 176.509 176.600 0.166 0.000 1.081 89 E CA 0.063 56.585 56.400 0.203 0.000 0.929 89 E CB 0.037 29.813 29.700 0.126 0.000 1.086 89 E HN 0.218 8.764 8.360 0.309 0.000 0.462 90 R N -1.234 119.375 120.500 0.182 0.000 2.740 90 R HA 0.162 nan 4.340 nan 0.000 0.273 90 R C -0.429 175.827 176.300 -0.073 0.000 0.998 90 R CA -0.741 55.384 56.100 0.042 0.000 0.900 90 R CB 1.632 31.944 30.300 0.020 0.000 1.223 90 R HN -0.586 7.747 8.270 0.287 0.109 0.466 91 T N -2.292 112.169 114.554 -0.154 0.000 2.969 91 T HA 0.120 nan 4.350 nan 0.000 0.250 91 T C -0.496 173.968 174.700 -0.394 0.000 1.021 91 T CA 0.224 62.156 62.100 -0.280 0.000 1.003 91 T CB 1.057 69.804 68.868 -0.202 0.000 1.040 91 T HN 0.220 8.390 8.240 -0.116 0.000 0.492 92 N N 0.934 119.446 118.700 -0.313 0.000 2.457 92 N HA 0.566 nan 4.740 nan 0.000 0.250 92 N C -1.901 173.387 175.510 -0.370 0.000 0.982 92 N CA -0.575 52.271 53.050 -0.340 0.000 0.941 92 N CB 0.969 39.324 38.487 -0.219 0.000 1.120 92 N HN -0.339 7.900 8.380 -0.235 0.000 0.505 93 L N 5.106 126.032 121.223 -0.497 0.000 2.342 93 L HA 0.644 nan 4.340 nan 0.000 0.271 93 L C -1.124 175.568 176.870 -0.297 0.000 1.008 93 L CA -1.596 52.962 54.840 -0.470 0.000 0.818 93 L CB 3.769 45.410 42.059 -0.695 0.000 1.296 93 L HN 0.371 8.226 8.230 -0.625 0.000 0.427 94 T N -1.942 112.475 114.554 -0.228 0.000 2.925 94 T HA 0.828 nan 4.350 nan 0.000 0.285 94 T C -1.324 173.333 174.700 -0.072 0.000 1.021 94 T CA -2.532 59.477 62.100 -0.152 0.000 1.042 94 T CB 1.913 70.691 68.868 -0.149 0.000 1.037 94 T HN 0.010 8.338 8.240 -0.259 -0.244 0.481 95 Y N -2.520 117.663 120.300 -0.196 0.000 2.581 95 Y HA 0.911 nan 4.550 nan 0.000 0.345 95 Y C -3.005 172.870 175.900 -0.042 0.000 1.036 95 Y CA -2.545 55.475 58.100 -0.134 0.000 1.042 95 Y CB 3.218 41.530 38.460 -0.246 0.000 1.289 95 Y HN 0.291 8.377 8.280 -0.323 0.000 0.471 96 R N 0.742 121.338 120.500 0.159 0.000 2.538 96 R HA 0.484 nan 4.340 nan 0.000 0.292 96 R C -2.177 174.211 176.300 0.147 0.000 1.008 96 R CA -1.341 54.800 56.100 0.068 0.000 0.896 96 R CB 4.297 34.621 30.300 0.039 0.000 1.187 96 R HN 0.552 8.976 8.270 0.257 0.000 0.440 97 I N 8.207 128.840 120.570 0.104 0.000 2.281 97 I HA 0.060 nan 4.170 nan 0.000 0.293 97 I C -0.387 175.701 176.117 -0.048 0.000 1.085 97 I CA 0.291 61.599 61.300 0.015 0.000 1.257 97 I CB -0.742 37.206 38.000 -0.086 0.000 1.430 97 I HN 0.758 9.013 8.210 0.074 0.000 0.489 98 R N 6.427 126.921 120.500 -0.009 0.000 2.092 98 R HA -0.236 nan 4.340 nan 0.000 0.231 98 R C 0.141 176.444 176.300 0.005 0.000 1.119 98 R CA 2.325 58.439 56.100 0.023 0.000 0.970 98 R CB 0.467 30.806 30.300 0.065 0.000 0.864 98 R HN 0.899 9.180 8.270 0.019 0.000 0.440 99 N N -3.568 115.088 118.700 -0.074 0.000 3.039 99 N HA 0.102 nan 4.740 nan 0.000 0.257 99 N C -2.135 173.225 175.510 -0.250 0.000 1.497 99 N CA -0.880 52.154 53.050 -0.026 0.000 0.861 99 N CB 1.075 39.607 38.487 0.074 0.000 1.479 99 N HN -0.778 7.546 8.380 -0.095 0.000 0.547 100 Y N -2.808 117.439 120.300 -0.090 0.000 2.662 100 Y HA 0.144 nan 4.550 nan 0.000 0.335 100 Y C -0.537 174.978 175.900 -0.642 0.000 1.066 100 Y CA -0.994 56.893 58.100 -0.354 0.000 1.116 100 Y CB 2.236 40.574 38.460 -0.203 0.000 1.308 100 Y HN -0.393 7.992 8.280 0.177 0.000 0.502 101 T N 0.823 114.949 114.554 -0.712 0.000 2.824 101 T HA 0.467 nan 4.350 nan 0.000 0.280 101 T C -0.005 174.580 174.700 -0.191 0.000 0.995 101 T CA -4.104 57.664 62.100 -0.553 0.000 1.009 101 T CB 0.391 68.831 68.868 -0.714 0.000 0.955 101 T HN 0.204 8.070 8.240 -0.624 0.000 0.452 102 P HA 0.151 nan 4.420 nan 0.000 0.245 102 P C -0.009 177.278 177.300 -0.022 0.000 1.212 102 P CA 1.031 64.105 63.100 -0.044 0.000 0.774 102 P CB 0.081 31.767 31.700 -0.023 0.000 0.999 103 Q N -2.034 117.764 119.800 -0.003 0.000 2.119 103 Q HA -0.187 nan 4.340 nan 0.000 0.201 103 Q C 0.120 176.132 176.000 0.021 0.000 0.972 103 Q CA 1.549 57.368 55.803 0.028 0.000 0.847 103 Q CB 0.564 29.356 28.738 0.089 0.000 0.903 103 Q HN -0.204 7.973 8.270 -0.014 0.084 0.433 104 L N -1.689 119.540 121.223 0.009 0.000 2.303 104 L HA 0.355 nan 4.340 nan 0.000 0.266 104 L C -0.769 176.090 176.870 -0.019 0.000 1.011 104 L CA -1.833 53.012 54.840 0.008 0.000 0.818 104 L CB 2.902 44.978 42.059 0.027 0.000 1.326 104 L HN -0.734 7.476 8.230 -0.013 0.012 0.435 105 S N 1.313 117.003 115.700 -0.016 0.000 2.608 105 S HA 0.099 nan 4.470 nan 0.000 0.261 105 S C 0.732 175.302 174.600 -0.050 0.000 1.314 105 S CA -0.581 57.592 58.200 -0.045 0.000 0.992 105 S CB 1.580 64.759 63.200 -0.034 0.000 0.935 105 S HN 0.180 8.735 8.310 -0.002 -0.245 0.564 106 E N 1.588 121.701 120.200 -0.145 0.000 2.106 106 E HA -0.254 nan 4.350 nan 0.000 0.192 106 E C 2.078 178.678 176.600 -0.001 0.000 0.984 106 E CA 2.981 59.242 56.400 -0.232 0.000 0.806 106 E CB -0.447 28.899 29.700 -0.590 0.000 0.750 106 E HN 0.759 9.015 8.360 -0.173 0.000 0.458 107 A N 0.343 123.151 122.820 -0.019 0.000 1.865 107 A HA -0.233 nan 4.320 nan 0.000 0.217 107 A C 2.238 179.857 177.584 0.058 0.000 1.191 107 A CA 3.095 55.148 52.037 0.028 0.000 0.623 107 A CB -0.889 18.113 19.000 0.005 0.000 0.826 107 A HN 0.068 8.171 8.150 -0.061 0.011 0.444 108 E N -2.091 118.135 120.200 0.043 0.000 2.110 108 E HA -0.382 nan 4.350 nan 0.000 0.193 108 E C 2.570 179.214 176.600 0.075 0.000 0.988 108 E CA 2.973 59.403 56.400 0.050 0.000 0.804 108 E CB -0.180 29.542 29.700 0.037 0.000 0.745 108 E HN -0.230 8.143 8.360 0.022 0.000 0.458 109 V N 0.255 120.228 119.914 0.099 0.000 2.307 109 V HA -0.391 nan 4.120 nan 0.000 0.245 109 V C 2.031 178.210 176.094 0.142 0.000 1.045 109 V CA 4.478 66.846 62.300 0.114 0.000 1.024 109 V CB -0.728 31.215 31.823 0.199 0.000 0.651 109 V HN -0.334 7.825 8.190 0.098 0.090 0.449 110 E N -1.234 119.089 120.200 0.206 0.000 2.150 110 E HA -0.346 nan 4.350 nan 0.000 0.193 110 E C 2.575 179.280 176.600 0.175 0.000 0.985 110 E CA 3.129 59.660 56.400 0.220 0.000 0.814 110 E CB -0.225 29.615 29.700 0.234 0.000 0.752 110 E HN 0.092 8.584 8.360 0.220 0.000 0.466 111 R N -0.444 120.132 120.500 0.126 0.000 2.073 111 R HA -0.172 nan 4.340 nan 0.000 0.229 111 R C 1.787 178.145 176.300 0.097 0.000 1.120 111 R CA 1.913 58.070 56.100 0.095 0.000 0.967 111 R CB -0.794 29.538 30.300 0.054 0.000 0.862 111 R HN 0.117 8.348 8.270 0.115 0.108 0.436 112 A N 0.060 122.942 122.820 0.103 0.000 1.902 112 A HA -0.198 nan 4.320 nan 0.000 0.217 112 A C 2.605 180.308 177.584 0.198 0.000 1.181 112 A CA 3.045 55.175 52.037 0.156 0.000 0.623 112 A CB -0.850 18.216 19.000 0.110 0.000 0.818 112 A HN 0.008 8.213 8.150 0.092 0.000 0.443 113 I N -2.615 118.035 120.570 0.133 0.000 2.286 113 I HA -0.407 nan 4.170 nan 0.000 0.245 113 I C 1.785 178.016 176.117 0.189 0.000 1.104 113 I CA 1.810 63.199 61.300 0.147 0.000 1.397 113 I CB -1.450 36.639 38.000 0.147 0.000 1.072 113 I HN -0.344 7.925 8.210 0.117 0.011 0.417 114 K N 1.036 121.566 120.400 0.217 0.000 2.002 114 K HA -0.399 nan 4.320 nan 0.000 0.209 114 K C 2.174 178.911 176.600 0.229 0.000 1.048 114 K CA 3.981 60.411 56.287 0.239 0.000 0.930 114 K CB -0.258 32.374 32.500 0.222 0.000 0.714 114 K HN -0.644 7.730 8.250 0.207 0.000 0.438 115 D N -1.196 119.324 120.400 0.201 0.000 2.178 115 D HA -0.211 nan 4.640 nan 0.000 0.201 115 D C 2.068 178.636 176.300 0.447 0.000 0.980 115 D CA 2.948 57.067 54.000 0.198 0.000 0.842 115 D CB -0.554 40.207 40.800 -0.064 0.000 0.948 115 D HN -0.310 8.162 8.370 0.170 0.000 0.472 116 A N -0.528 122.583 122.820 0.486 0.000 1.898 116 A HA -0.165 nan 4.320 nan 0.000 0.216 116 A C 2.186 179.933 177.584 0.271 0.000 1.181 116 A CA 2.789 55.010 52.037 0.306 0.000 0.620 116 A CB -0.533 18.494 19.000 0.045 0.000 0.819 116 A HN -0.508 7.795 8.150 0.411 0.094 0.442 117 F N -2.508 117.535 119.950 0.155 0.000 2.234 117 F HA -0.294 nan 4.527 nan 0.000 0.299 117 F C 2.202 178.025 175.800 0.039 0.000 1.087 117 F CA 2.924 60.783 58.000 -0.235 0.000 1.340 117 F CB -0.150 38.365 39.000 -0.809 0.000 1.031 117 F HN 0.004 8.409 8.300 0.175 0.000 0.500 118 E N -0.993 119.399 120.200 0.320 0.000 2.204 118 E HA -0.296 nan 4.350 nan 0.000 0.194 118 E C 2.647 179.393 176.600 0.242 0.000 0.989 118 E CA 2.673 59.246 56.400 0.289 0.000 0.824 118 E CB -0.809 29.021 29.700 0.217 0.000 0.756 118 E HN -0.364 8.080 8.360 0.299 0.095 0.477 119 L N -1.762 119.569 121.223 0.180 0.000 2.017 119 L HA -0.273 nan 4.340 nan 0.000 0.208 119 L C 1.697 178.561 176.870 -0.010 0.000 1.073 119 L CA 2.882 57.729 54.840 0.012 0.000 0.745 119 L CB -0.449 41.491 42.059 -0.198 0.000 0.894 119 L HN -0.911 7.447 8.230 0.214 0.000 0.432 120 W N -4.940 116.479 121.300 0.199 0.000 2.436 120 W HA -0.155 nan 4.660 nan 0.000 0.284 120 W C 2.506 179.175 176.519 0.249 0.000 1.225 120 W CA 1.339 58.815 57.345 0.218 0.000 1.271 120 W CB -0.122 29.493 29.460 0.259 0.000 1.114 120 W HN -0.778 7.530 8.180 0.214 0.000 0.559 121 S N 0.549 116.578 115.700 0.548 0.000 2.356 121 S HA -0.197 nan 4.470 nan 0.000 0.223 121 S C 2.202 176.933 174.600 0.217 0.000 1.032 121 S CA 3.332 61.768 58.200 0.393 0.000 1.005 121 S CB -0.073 63.384 63.200 0.427 0.000 0.867 121 S HN -0.394 8.193 8.310 0.587 0.075 0.449 122 V N -5.084 114.939 119.914 0.181 0.000 3.444 122 V HA 0.071 nan 4.120 nan 0.000 0.271 122 V C 0.028 176.180 176.094 0.096 0.000 1.188 122 V CA 1.555 63.922 62.300 0.112 0.000 1.168 122 V CB -1.329 30.544 31.823 0.083 0.000 0.810 122 V HN -0.159 8.150 8.190 0.199 0.000 0.500 123 A N -0.719 122.181 122.820 0.133 0.000 2.508 123 A HA 0.378 nan 4.320 nan 0.000 0.250 123 A C -0.985 176.688 177.584 0.148 0.000 1.208 123 A CA 0.082 52.191 52.037 0.120 0.000 0.960 123 A CB 0.913 19.980 19.000 0.112 0.000 1.099 123 A HN -0.153 7.915 8.150 0.188 0.195 0.542 124 S N -0.745 115.046 115.700 0.153 0.000 2.705 124 S HA 0.377 nan 4.470 nan 0.000 0.280 124 S C -2.482 172.152 174.600 0.057 0.000 1.174 124 S CA -1.708 56.572 58.200 0.134 0.000 0.823 124 S CB 0.817 64.122 63.200 0.175 0.000 1.162 124 S HN -0.407 7.992 8.310 0.148 0.000 0.487 125 P HA 0.248 nan 4.420 nan 0.000 0.255 125 P C -1.446 175.761 177.300 -0.154 0.000 1.248 125 P CA 0.071 63.145 63.100 -0.044 0.000 0.807 125 P CB 0.156 31.848 31.700 -0.014 0.000 1.150 126 L N -0.619 120.459 121.223 -0.243 0.000 2.416 126 L HA 0.012 nan 4.340 nan 0.000 0.272 126 L C -0.732 175.826 176.870 -0.519 0.000 1.161 126 L CA 0.264 54.809 54.840 -0.492 0.000 0.845 126 L CB 0.389 42.049 42.059 -0.665 0.000 1.119 126 L HN -0.878 7.173 8.230 -0.167 0.078 0.464 127 I N 1.907 122.080 120.570 -0.661 0.000 2.509 127 I HA 0.255 nan 4.170 nan 0.000 0.293 127 I C -1.645 174.038 176.117 -0.723 0.000 1.020 127 I CA -0.500 60.516 61.300 -0.474 0.000 1.088 127 I CB 3.782 41.632 38.000 -0.249 0.000 1.267 127 I HN 0.736 8.528 8.210 -0.697 0.000 0.430 128 F N 5.159 125.010 119.950 -0.165 0.000 2.449 128 F HA 0.600 nan 4.527 nan 0.000 0.342 128 F C -0.539 175.189 175.800 -0.120 0.000 1.127 128 F CA -1.350 56.496 58.000 -0.256 0.000 0.975 128 F CB 2.120 40.829 39.000 -0.485 0.000 1.146 128 F HN 0.187 8.501 8.300 0.025 0.000 0.444 129 T N 6.411 120.967 114.554 0.005 0.000 2.807 129 T HA 0.333 nan 4.350 nan 0.000 0.279 129 T C -1.492 173.035 174.700 -0.289 0.000 0.993 129 T CA -0.927 61.124 62.100 -0.082 0.000 0.970 129 T CB 1.790 70.589 68.868 -0.115 0.000 0.950 129 T HN 0.860 9.066 8.240 -0.056 0.000 0.441 130 R N 7.066 127.286 120.500 -0.468 0.000 2.308 130 R HA 0.525 nan 4.340 nan 0.000 0.305 130 R C -0.613 175.439 176.300 -0.413 0.000 1.053 130 R CA 0.082 55.671 56.100 -0.852 0.000 0.957 130 R CB 0.847 30.707 30.300 -0.733 0.000 1.022 130 R HN 0.395 8.516 8.270 -0.250 0.000 0.461 131 I N 2.371 122.726 120.570 -0.360 0.000 2.509 131 I HA 0.368 nan 4.170 nan 0.000 0.293 131 I C -0.768 175.271 176.117 -0.131 0.000 1.020 131 I CA -1.279 59.911 61.300 -0.183 0.000 1.088 131 I CB 2.510 40.434 38.000 -0.127 0.000 1.267 131 I HN 0.329 8.269 8.210 -0.451 0.000 0.430 132 S N 2.548 118.204 115.700 -0.073 0.000 2.447 132 S HA -0.187 nan 4.470 nan 0.000 0.233 132 S C -0.132 174.467 174.600 -0.002 0.000 1.006 132 S CA 2.253 60.439 58.200 -0.023 0.000 0.957 132 S CB 0.347 63.545 63.200 -0.004 0.000 0.773 132 S HN 0.418 8.687 8.310 -0.068 0.000 0.507 133 Q N -3.216 116.577 119.800 -0.012 0.000 2.738 133 Q HA 0.051 nan 4.340 nan 0.000 0.301 133 Q C -1.535 174.463 176.000 -0.004 0.000 0.901 133 Q CA -0.616 55.190 55.803 0.005 0.000 0.756 133 Q CB 3.762 32.508 28.738 0.013 0.000 1.463 133 Q HN -0.730 7.494 8.270 -0.029 0.029 0.432 134 G N -0.175 108.630 108.800 0.008 0.000 2.685 134 G HA2 -0.303 nan 3.960 nan 0.000 0.387 134 G HA3 -0.303 nan 3.960 nan 0.000 0.387 134 G C -1.406 173.500 174.900 0.010 0.000 1.324 134 G CA -0.512 44.591 45.100 0.005 0.000 0.878 134 G HN -0.077 8.224 8.290 0.018 0.000 0.527 135 E N 0.797 121.002 120.200 0.009 0.000 2.052 135 E HA 0.160 nan 4.350 nan 0.000 0.283 135 E C -0.789 175.815 176.600 0.007 0.000 1.071 135 E CA -0.716 55.694 56.400 0.018 0.000 0.851 135 E CB -0.230 29.483 29.700 0.022 0.000 1.066 135 E HN 0.006 8.368 8.360 0.004 0.000 0.396 136 A N 5.366 128.195 122.820 0.015 0.000 2.269 136 A HA 0.257 nan 4.320 nan 0.000 0.319 136 A C -0.619 176.979 177.584 0.025 0.000 1.110 136 A CA -1.403 50.632 52.037 -0.003 0.000 0.847 136 A CB 2.106 21.106 19.000 -0.001 0.000 1.161 136 A HN 0.110 8.279 8.150 0.031 0.000 0.497 137 D N -0.893 119.496 120.400 -0.018 0.000 2.123 137 D HA -0.123 nan 4.640 nan 0.000 0.200 137 D C 0.379 176.748 176.300 0.115 0.000 0.976 137 D CA 3.093 57.090 54.000 -0.005 0.000 0.831 137 D CB 0.940 41.571 40.800 -0.282 0.000 0.974 137 D HN -0.131 8.201 8.370 -0.064 0.000 0.469 138 I N -0.101 120.523 120.570 0.091 0.000 2.410 138 I HA 0.030 nan 4.170 nan 0.000 0.286 138 I C -2.288 173.954 176.117 0.208 0.000 1.009 138 I CA -1.057 60.361 61.300 0.197 0.000 1.111 138 I CB 1.701 39.818 38.000 0.195 0.000 1.262 138 I HN -0.284 7.947 8.210 0.034 0.000 0.443 139 N N 7.363 126.194 118.700 0.218 0.000 2.430 139 N HA 0.664 nan 4.740 nan 0.000 0.292 139 N C -1.696 173.969 175.510 0.258 0.000 1.051 139 N CA -0.155 53.023 53.050 0.214 0.000 0.917 139 N CB 2.580 41.188 38.487 0.201 0.000 1.164 139 N HN -0.345 8.403 8.380 0.224 -0.234 0.484 140 I N 2.233 122.941 120.570 0.230 0.000 2.474 140 I HA 0.616 nan 4.170 nan 0.000 0.294 140 I C -2.558 173.603 176.117 0.073 0.000 1.005 140 I CA -1.191 60.238 61.300 0.215 0.000 1.113 140 I CB 3.177 41.311 38.000 0.223 0.000 1.289 140 I HN 0.799 9.125 8.210 0.194 0.000 0.436 141 A N 4.189 126.998 122.820 -0.019 0.000 2.605 141 A HA 0.678 nan 4.320 nan 0.000 0.294 141 A C -2.310 174.995 177.584 -0.467 0.000 1.062 141 A CA -0.296 51.569 52.037 -0.286 0.000 0.682 141 A CB 3.467 22.115 19.000 -0.587 0.000 1.278 141 A HN 0.114 8.318 8.150 0.090 0.000 0.410 142 F N 0.251 119.954 119.950 -0.411 0.000 2.388 142 F HA 0.760 nan 4.527 nan 0.000 0.358 142 F C -0.951 174.683 175.800 -0.276 0.000 1.122 142 F CA -0.817 57.057 58.000 -0.210 0.000 1.056 142 F CB 1.306 40.237 39.000 -0.115 0.000 1.155 142 F HN 0.220 8.897 8.300 0.016 -0.368 0.461 143 Y N 1.683 122.100 120.300 0.194 0.000 2.659 143 Y HA 0.384 nan 4.550 nan 0.000 0.333 143 Y C -1.525 174.496 175.900 0.200 0.000 1.064 143 Y CA -2.612 55.548 58.100 0.100 0.000 1.141 143 Y CB 4.129 42.462 38.460 -0.212 0.000 1.316 143 Y HN 0.553 8.948 8.280 0.193 0.000 0.509 144 Q N -1.268 118.776 119.800 0.407 0.000 2.365 144 Q HA 0.312 nan 4.340 nan 0.000 0.269 144 Q C 0.139 176.366 176.000 0.378 0.000 1.061 144 Q CA -0.978 55.034 55.803 0.349 0.000 0.816 144 Q CB 2.755 31.639 28.738 0.243 0.000 1.325 144 Q HN 0.369 8.875 8.270 0.394 0.000 0.446 145 R N 0.575 121.302 120.500 0.379 0.000 3.546 145 R HA -0.451 nan 4.340 nan 0.000 0.564 145 R C -0.294 176.202 176.300 0.327 0.000 0.241 145 R CA 2.274 58.560 56.100 0.311 0.000 1.740 145 R CB -1.921 28.490 30.300 0.185 0.000 0.853 145 R HN 0.600 9.090 8.270 0.367 0.000 0.621 146 D N 1.542 122.039 120.400 0.162 0.000 2.424 146 D HA -0.030 nan 4.640 nan 0.000 0.244 146 D C 0.048 176.379 176.300 0.052 0.000 1.134 146 D CA 1.549 55.565 54.000 0.026 0.000 0.881 146 D CB -0.160 40.634 40.800 -0.010 0.000 1.191 146 D HN 0.205 8.652 8.370 0.128 0.000 0.445 147 H N -0.510 118.494 119.070 -0.111 0.000 3.233 147 H HA 0.061 nan 4.556 nan 0.000 0.232 147 H C -0.126 175.017 175.328 -0.309 0.000 1.322 147 H CA -0.517 55.366 56.048 -0.275 0.000 1.043 147 H CB -0.472 29.039 29.762 -0.418 0.000 2.572 147 H HN 0.116 8.054 8.280 -0.571 0.000 0.597 148 G N 3.119 111.751 108.800 -0.280 0.000 2.205 148 G HA2 -0.322 nan 3.960 nan 0.000 0.261 148 G HA3 -0.322 nan 3.960 nan 0.000 0.261 148 G C -0.718 174.080 174.900 -0.170 0.000 0.980 148 G CA 1.069 46.049 45.100 -0.200 0.000 0.632 148 G HN 0.001 8.147 8.290 -0.240 0.000 0.533 149 D N -1.974 118.286 120.400 -0.233 0.000 2.440 149 D HA 0.057 nan 4.640 nan 0.000 0.216 149 D C 0.004 176.261 176.300 -0.072 0.000 1.150 149 D CA -0.524 53.438 54.000 -0.063 0.000 0.832 149 D CB -0.477 40.442 40.800 0.199 0.000 0.992 149 D HN -0.126 7.903 8.370 -0.459 0.066 0.502 150 N N -3.068 115.542 118.700 -0.150 0.000 2.878 150 N HA -0.260 nan 4.740 nan 0.000 0.247 150 N C -0.919 174.504 175.510 -0.144 0.000 1.021 150 N CA 0.925 53.903 53.050 -0.119 0.000 0.873 150 N CB -0.903 37.542 38.487 -0.070 0.000 1.128 150 N HN -0.006 8.257 8.380 -0.194 0.000 0.571 151 S N -1.456 114.118 115.700 -0.209 0.000 2.293 151 S HA 0.246 nan 4.470 nan 0.000 0.154 151 S C -2.425 172.070 174.600 -0.175 0.000 1.602 151 S CA -1.116 56.958 58.200 -0.210 0.000 1.260 151 S CB 1.458 64.425 63.200 -0.389 0.000 1.270 151 S HN -0.509 7.830 8.310 -0.283 -0.199 0.416 152 P HA 0.039 nan 4.420 nan 0.000 0.269 152 P C -1.516 175.884 177.300 0.168 0.000 1.215 152 P CA 0.090 63.189 63.100 -0.002 0.000 0.780 152 P CB 0.417 32.132 31.700 0.025 0.000 0.898 153 F N 0.478 120.633 119.950 0.343 0.000 2.352 153 F HA -0.067 nan 4.527 nan 0.000 0.304 153 F C 0.260 176.148 175.800 0.146 0.000 1.215 153 F CA -0.143 58.002 58.000 0.242 0.000 1.121 153 F CB 1.349 40.470 39.000 0.202 0.000 1.329 153 F HN 0.085 8.557 8.300 0.474 0.112 0.528 154 D N -2.406 118.189 120.400 0.325 0.000 2.571 154 D HA 0.033 nan 4.640 nan 0.000 0.239 154 D C 0.079 176.445 176.300 0.111 0.000 1.267 154 D CA -1.167 52.938 54.000 0.175 0.000 0.823 154 D CB 0.887 41.767 40.800 0.132 0.000 1.056 154 D HN -0.187 8.518 8.370 0.341 -0.131 0.494 155 G N -0.533 108.334 108.800 0.111 0.000 2.725 155 G HA2 -0.343 nan 3.960 nan 0.000 0.220 155 G HA3 -0.343 nan 3.960 nan 0.000 0.220 155 G C -2.423 172.481 174.900 0.006 0.000 1.357 155 G CA -0.674 44.461 45.100 0.058 0.000 0.866 155 G HN -0.600 7.862 8.290 0.164 -0.074 0.548 156 P HA -0.225 nan 4.420 nan 0.000 0.264 156 P C -1.041 176.242 177.300 -0.028 0.000 1.179 156 P CA 0.220 63.297 63.100 -0.037 0.000 0.763 156 P CB 0.111 31.794 31.700 -0.028 0.000 0.806 157 N N 3.635 122.315 118.700 -0.032 0.000 4.307 157 N HA -0.419 nan 4.740 nan 0.000 0.264 157 N C 0.152 175.626 175.510 -0.059 0.000 0.892 157 N CA 1.303 54.350 53.050 -0.006 0.000 0.997 157 N CB -0.563 37.950 38.487 0.044 0.000 0.808 157 N HN 0.080 8.725 8.380 -0.041 -0.289 0.600 158 G N -0.238 108.542 108.800 -0.033 0.000 2.550 158 G HA2 -0.422 nan 3.960 nan 0.000 0.277 158 G HA3 -0.422 nan 3.960 nan 0.000 0.277 158 G C -1.112 173.747 174.900 -0.068 0.000 1.190 158 G CA -0.265 44.821 45.100 -0.025 0.000 0.971 158 G HN 0.079 8.367 8.290 -0.002 0.000 0.559 159 I N 3.517 124.077 120.570 -0.016 0.000 2.598 159 I HA -0.139 nan 4.170 nan 0.000 0.284 159 I C -0.347 175.690 176.117 -0.135 0.000 1.140 159 I CA 0.575 61.874 61.300 -0.002 0.000 1.420 159 I CB 0.362 38.461 38.000 0.165 0.000 1.387 159 I HN -0.045 8.597 8.210 0.029 -0.415 0.553 160 L N 8.591 129.681 121.223 -0.221 0.000 2.249 160 L HA 0.058 nan 4.340 nan 0.000 0.207 160 L C -1.076 175.649 176.870 -0.241 0.000 1.090 160 L CA 0.790 55.434 54.840 -0.326 0.000 0.802 160 L CB -0.004 41.804 42.059 -0.417 0.000 0.947 160 L HN 0.428 8.549 8.230 -0.181 0.000 0.453 161 A N -6.016 116.698 122.820 -0.177 0.000 2.522 161 A HA 0.261 nan 4.320 nan 0.000 0.291 161 A C -2.035 175.568 177.584 0.031 0.000 1.039 161 A CA -0.169 51.721 52.037 -0.245 0.000 0.643 161 A CB 1.939 20.582 19.000 -0.594 0.000 1.310 161 A HN -0.982 7.136 8.150 -0.052 0.000 0.436 162 H N -4.925 114.153 119.070 0.012 0.000 3.014 162 H HA 0.359 nan 4.556 nan 0.000 0.337 162 H C -2.952 172.232 175.328 -0.240 0.000 1.320 162 H CA -0.892 55.093 56.048 -0.106 0.000 1.128 162 H CB 2.779 32.465 29.762 -0.127 0.000 1.862 162 H HN 0.897 8.980 8.280 -0.327 0.000 0.536 163 A N -1.640 121.116 122.820 -0.107 0.000 2.556 163 A HA 0.729 nan 4.320 nan 0.000 0.294 163 A C -1.982 175.424 177.584 -0.297 0.000 1.091 163 A CA -1.063 50.919 52.037 -0.092 0.000 0.704 163 A CB 3.694 22.737 19.000 0.072 0.000 1.300 163 A HN 0.143 8.174 8.150 -0.199 0.000 0.406 164 F N -1.004 118.931 119.950 -0.026 0.000 2.421 164 F HA 0.213 nan 4.527 nan 0.000 0.337 164 F C 0.079 175.857 175.800 -0.036 0.000 1.105 164 F CA -1.205 56.768 58.000 -0.046 0.000 1.049 164 F CB 2.603 41.584 39.000 -0.032 0.000 1.139 164 F HN 0.562 9.115 8.300 0.422 0.000 0.479 165 Q N 2.313 122.139 119.800 0.044 0.000 2.540 165 Q HA 0.027 nan 4.340 nan 0.000 0.256 165 Q C -1.632 174.280 176.000 -0.146 0.000 1.084 165 Q CA -1.490 54.287 55.803 -0.044 0.000 0.956 165 Q CB -0.897 27.789 28.738 -0.086 0.000 1.303 165 Q HN 0.280 8.549 8.270 -0.002 0.000 0.509 166 P HA -0.205 nan 4.420 nan 0.000 0.265 166 P C -1.188 175.695 177.300 -0.695 0.000 1.187 166 P CA 0.985 63.496 63.100 -0.982 0.000 0.766 166 P CB 0.080 31.074 31.700 -1.177 0.000 0.820 167 G N 0.034 108.354 108.800 -0.801 0.000 2.320 167 G HA2 -0.077 nan 3.960 nan 0.000 0.297 167 G HA3 -0.077 nan 3.960 nan 0.000 0.297 167 G C -2.425 172.409 174.900 -0.110 0.000 1.344 167 G CA -0.741 44.160 45.100 -0.331 0.000 0.851 167 G HN -0.608 6.878 8.290 -1.340 0.000 0.567 168 Q N -0.479 119.316 119.800 -0.008 0.000 2.260 168 Q HA 0.235 nan 4.340 nan 0.000 0.242 168 Q C 0.670 176.693 176.000 0.037 0.000 0.932 168 Q CA -0.601 55.245 55.803 0.071 0.000 0.891 168 Q CB 0.857 29.628 28.738 0.055 0.000 1.222 168 Q HN 0.134 8.382 8.270 -0.036 0.000 0.453 169 G N 3.418 112.251 108.800 0.054 0.000 2.496 169 G HA2 -0.342 nan 3.960 nan 0.000 0.243 169 G HA3 -0.342 nan 3.960 nan 0.000 0.243 169 G C -0.276 174.619 174.900 -0.009 0.000 1.176 169 G CA 0.317 45.425 45.100 0.013 0.000 0.940 169 G HN 0.262 8.604 8.290 0.087 0.000 0.573 170 I N 6.190 126.694 120.570 -0.109 0.000 2.850 170 I HA -0.127 nan 4.170 nan 0.000 0.266 170 I C 0.314 176.276 176.117 -0.258 0.000 1.257 170 I CA -0.318 60.806 61.300 -0.294 0.000 1.465 170 I CB 0.434 38.096 38.000 -0.563 0.000 1.091 170 I HN 0.222 8.367 8.210 -0.108 0.000 0.467 171 G N -2.589 106.172 108.800 -0.064 0.000 2.353 171 G HA2 -0.221 nan 3.960 nan 0.000 0.239 171 G HA3 -0.221 nan 3.960 nan 0.000 0.239 171 G C 0.002 175.011 174.900 0.182 0.000 1.295 171 G CA 0.511 45.633 45.100 0.037 0.000 0.884 171 G HN -0.801 7.391 8.290 -0.050 0.068 0.537 172 G N 5.747 114.698 108.800 0.251 0.000 2.253 172 G HA2 -0.465 nan 3.960 nan 0.000 0.251 172 G HA3 -0.465 nan 3.960 nan 0.000 0.251 172 G C -0.721 174.418 174.900 0.398 0.000 0.998 172 G CA 0.065 45.459 45.100 0.489 0.000 0.621 172 G HN -0.129 8.086 8.290 0.205 0.198 0.524 173 D N 3.003 123.585 120.400 0.304 0.000 2.414 173 D HA -0.001 nan 4.640 nan 0.000 0.242 173 D C -1.566 174.883 176.300 0.248 0.000 1.129 173 D CA 1.252 55.401 54.000 0.248 0.000 0.885 173 D CB 0.355 41.221 40.800 0.110 0.000 1.198 173 D HN -0.422 7.992 8.370 0.231 0.095 0.437 174 A N 1.272 124.195 122.820 0.172 0.000 2.311 174 A HA 0.729 nan 4.320 nan 0.000 0.306 174 A C -2.025 175.521 177.584 -0.064 0.000 1.189 174 A CA -1.121 50.932 52.037 0.027 0.000 0.791 174 A CB 1.880 21.013 19.000 0.223 0.000 1.172 174 A HN 0.039 8.336 8.150 0.244 0.000 0.481 175 H N 3.676 122.680 119.070 -0.110 0.000 2.459 175 H HA 0.720 nan 4.556 nan 0.000 0.332 175 H C -1.268 173.832 175.328 -0.379 0.000 1.094 175 H CA -2.951 53.025 56.048 -0.121 0.000 1.224 175 H CB 2.927 32.726 29.762 0.063 0.000 1.449 175 H HN 0.618 8.676 8.280 -0.371 0.000 0.484 176 F N 1.901 121.703 119.950 -0.247 0.000 2.469 176 F HA 0.222 nan 4.527 nan 0.000 0.332 176 F C -0.975 174.553 175.800 -0.453 0.000 1.103 176 F CA -1.616 56.096 58.000 -0.481 0.000 0.979 176 F CB 1.997 40.366 39.000 -1.052 0.000 1.137 176 F HN 0.845 9.110 8.300 -0.059 0.000 0.463 177 D N 3.646 123.657 120.400 -0.649 0.000 2.412 177 D HA -0.111 nan 4.640 nan 0.000 0.257 177 D C 0.610 177.034 176.300 0.207 0.000 1.217 177 D CA 0.569 54.178 54.000 -0.651 0.000 0.897 177 D CB 0.898 41.266 40.800 -0.721 0.000 1.132 177 D HN 0.255 8.192 8.370 -0.548 0.104 0.493 178 A N 6.735 129.710 122.820 0.258 0.000 2.121 178 A HA -0.101 nan 4.320 nan 0.000 0.218 178 A C 0.769 178.494 177.584 0.236 0.000 1.154 178 A CA 2.170 54.431 52.037 0.372 0.000 0.679 178 A CB -0.118 19.058 19.000 0.293 0.000 0.795 178 A HN 0.890 9.049 8.150 0.185 0.103 0.458 179 E N -3.690 116.581 120.200 0.118 0.000 2.502 179 E HA -0.041 nan 4.350 nan 0.000 0.194 179 E C 0.273 176.828 176.600 -0.076 0.000 1.062 179 E CA 0.508 56.928 56.400 0.033 0.000 0.867 179 E CB -0.024 29.695 29.700 0.032 0.000 0.888 179 E HN -0.577 8.065 8.360 0.100 -0.222 0.510 180 E N -1.112 118.972 120.200 -0.194 0.000 2.345 180 E HA 0.081 nan 4.350 nan 0.000 0.259 180 E C -0.517 175.760 176.600 -0.539 0.000 1.117 180 E CA -0.792 55.310 56.400 -0.496 0.000 0.913 180 E CB 0.986 30.011 29.700 -1.125 0.000 1.057 180 E HN -0.894 7.362 8.360 -0.064 0.066 0.432 181 T N 3.280 117.563 114.554 -0.452 0.000 2.727 181 T HA 0.271 nan 4.350 nan 0.000 0.298 181 T C -0.752 173.731 174.700 -0.363 0.000 0.942 181 T CA 0.398 62.321 62.100 -0.295 0.000 0.997 181 T CB -0.307 68.437 68.868 -0.207 0.000 0.917 181 T HN 0.397 8.422 8.240 -0.358 0.000 0.487 182 W N 7.025 128.357 121.300 0.054 0.000 2.390 182 W HA 0.408 nan 4.660 nan 0.000 0.312 182 W C -0.522 176.018 176.519 0.035 0.000 1.123 182 W CA -0.945 56.442 57.345 0.069 0.000 1.202 182 W CB 1.688 31.190 29.460 0.070 0.000 1.251 182 W HN 0.130 8.520 8.180 0.067 -0.170 0.511 183 T N -0.932 113.819 114.554 0.327 0.000 2.778 183 T HA 0.416 nan 4.350 nan 0.000 0.293 183 T C -2.266 172.550 174.700 0.193 0.000 1.144 183 T CA -1.394 60.813 62.100 0.178 0.000 1.010 183 T CB 3.103 72.015 68.868 0.073 0.000 1.325 183 T HN 0.787 9.203 8.240 0.436 0.086 0.515 184 N N -3.322 115.456 118.700 0.130 0.000 2.517 184 N HA 0.282 nan 4.740 nan 0.000 0.285 184 N C -1.000 174.578 175.510 0.113 0.000 1.528 184 N CA -1.098 52.036 53.050 0.140 0.000 0.892 184 N CB 0.702 39.253 38.487 0.107 0.000 1.356 184 N HN 0.194 8.628 8.380 0.090 0.000 0.495 185 T N -4.111 110.486 114.554 0.072 0.000 2.572 185 T HA 0.323 nan 4.350 nan 0.000 0.244 185 T C -1.054 173.514 174.700 -0.220 0.000 0.860 185 T CA -1.540 60.552 62.100 -0.013 0.000 1.125 185 T CB 1.429 70.262 68.868 -0.058 0.000 1.491 185 T HN -0.770 7.454 8.240 0.067 0.056 0.532 186 S N -1.635 113.765 115.700 -0.499 0.000 2.503 186 S HA -0.010 nan 4.470 nan 0.000 0.217 186 S C 0.567 174.811 174.600 -0.593 0.000 0.999 186 S CA 0.898 58.391 58.200 -1.178 0.000 0.914 186 S CB 0.591 63.160 63.200 -1.050 0.000 0.782 186 S HN -0.011 8.105 8.310 -0.323 0.000 0.520 187 A N 3.044 125.676 122.820 -0.313 0.000 2.483 187 A HA -0.150 nan 4.320 nan 0.000 0.238 187 A C -0.545 176.904 177.584 -0.225 0.000 1.070 187 A CA 0.275 52.176 52.037 -0.226 0.000 0.770 187 A CB 0.346 19.247 19.000 -0.166 0.000 1.008 187 A HN -0.779 7.216 8.150 -0.258 0.000 0.497 188 N N 0.664 119.170 118.700 -0.324 0.000 2.513 188 N HA 0.140 nan 4.740 nan 0.000 0.268 188 N C -1.316 173.840 175.510 -0.588 0.000 1.180 188 N CA 0.451 53.130 53.050 -0.620 0.000 0.948 188 N CB 0.366 38.169 38.487 -1.140 0.000 1.083 188 N HN 0.084 8.277 8.380 -0.311 0.000 0.455 189 Y N 1.630 121.773 120.300 -0.262 0.000 2.567 189 Y HA 0.161 nan 4.550 nan 0.000 0.333 189 Y C -0.711 175.257 175.900 0.114 0.000 1.106 189 Y CA -1.145 56.801 58.100 -0.256 0.000 1.157 189 Y CB 3.855 41.959 38.460 -0.594 0.000 1.277 189 Y HN 0.776 8.831 8.280 -0.189 0.111 0.490 190 N N 0.889 119.883 118.700 0.489 0.000 2.444 190 N HA 0.260 nan 4.740 nan 0.000 0.262 190 N C 0.399 176.209 175.510 0.501 0.000 0.974 190 N CA -0.963 52.374 53.050 0.479 0.000 0.933 190 N CB 1.381 40.202 38.487 0.556 0.000 1.137 190 N HN 0.065 8.817 8.380 0.620 0.000 0.498 191 L N 7.747 129.220 121.223 0.416 0.000 2.079 191 L HA -0.260 nan 4.340 nan 0.000 0.210 191 L C 0.566 177.457 176.870 0.035 0.000 1.081 191 L CA 3.014 57.945 54.840 0.153 0.000 0.752 191 L CB -0.205 41.844 42.059 -0.017 0.000 0.896 191 L HN 0.493 8.961 8.230 0.396 0.000 0.433 192 F N -0.454 119.505 119.950 0.014 0.000 2.075 192 F HA -0.367 nan 4.527 nan 0.000 0.297 192 F C 1.281 177.038 175.800 -0.071 0.000 1.113 192 F CA 3.390 61.357 58.000 -0.055 0.000 1.218 192 F CB -0.285 38.692 39.000 -0.038 0.000 0.984 192 F HN -0.863 7.704 8.300 0.331 -0.069 0.472 193 L N -2.284 118.753 121.223 -0.311 0.000 2.083 193 L HA -0.446 nan 4.340 nan 0.000 0.209 193 L C 2.423 179.211 176.870 -0.137 0.000 1.083 193 L CA 3.277 57.878 54.840 -0.398 0.000 0.752 193 L CB -0.423 41.575 42.059 -0.101 0.000 0.899 193 L HN -0.129 8.497 8.230 0.096 -0.338 0.433 194 V N -1.399 118.572 119.914 0.095 0.000 2.453 194 V HA -0.421 nan 4.120 nan 0.000 0.247 194 V C 1.701 177.802 176.094 0.012 0.000 1.048 194 V CA 4.071 66.466 62.300 0.157 0.000 1.049 194 V CB -1.283 30.746 31.823 0.344 0.000 0.672 194 V HN -0.377 7.931 8.190 0.197 0.000 0.457 195 A N -0.726 121.993 122.820 -0.168 0.000 1.877 195 A HA -0.334 nan 4.320 nan 0.000 0.216 195 A C 1.638 178.699 177.584 -0.872 0.000 1.186 195 A CA 3.477 55.186 52.037 -0.547 0.000 0.620 195 A CB -0.832 17.750 19.000 -0.698 0.000 0.822 195 A HN 0.447 8.381 8.150 -0.182 0.107 0.443 196 A N -2.584 119.904 122.820 -0.555 0.000 1.978 196 A HA -0.355 nan 4.320 nan 0.000 0.220 196 A C 1.873 179.498 177.584 0.069 0.000 1.170 196 A CA 2.932 54.829 52.037 -0.233 0.000 0.636 196 A CB -0.857 17.841 19.000 -0.503 0.000 0.810 196 A HN 0.137 7.930 8.150 -0.595 0.000 0.448 197 H N -0.177 118.817 119.070 -0.126 0.000 2.299 197 H HA -0.281 nan 4.556 nan 0.000 0.302 197 H C 2.186 177.446 175.328 -0.113 0.000 1.078 197 H CA 3.863 59.898 56.048 -0.022 0.000 1.323 197 H CB 0.343 30.110 29.762 0.010 0.000 1.381 197 H HN -0.586 7.538 8.280 -0.065 0.118 0.498 198 E N -1.028 119.146 120.200 -0.043 0.000 2.118 198 E HA -0.354 nan 4.350 nan 0.000 0.195 198 E C 2.666 179.246 176.600 -0.032 0.000 0.992 198 E CA 2.300 58.658 56.400 -0.071 0.000 0.804 198 E CB -0.768 28.735 29.700 -0.328 0.000 0.741 198 E HN -0.113 8.209 8.360 -0.064 0.000 0.458 199 F N -2.470 117.388 119.950 -0.152 0.000 2.333 199 F HA -0.086 nan 4.527 nan 0.000 0.300 199 F C 2.367 177.843 175.800 -0.539 0.000 1.083 199 F CA 0.528 58.339 58.000 -0.316 0.000 1.395 199 F CB -1.425 37.280 39.000 -0.492 0.000 1.056 199 F HN 0.464 8.476 8.300 -0.460 0.013 0.529 200 G N -1.890 106.635 108.800 -0.457 0.000 2.394 200 G HA2 -0.288 nan 3.960 nan 0.000 0.215 200 G HA3 -0.288 nan 3.960 nan 0.000 0.215 200 G C 1.365 176.038 174.900 -0.380 0.000 1.165 200 G CA 2.186 46.811 45.100 -0.791 0.000 0.784 200 G HN -0.366 7.658 8.290 -0.230 0.128 0.535 201 H N 2.735 121.681 119.070 -0.206 0.000 2.319 201 H HA -0.235 nan 4.556 nan 0.000 0.299 201 H C 3.161 178.457 175.328 -0.053 0.000 1.092 201 H CA 2.664 58.623 56.048 -0.148 0.000 1.302 201 H CB -0.639 29.032 29.762 -0.151 0.000 1.373 201 H HN 0.060 8.068 8.280 -0.454 0.000 0.497 202 S N 0.704 116.505 115.700 0.169 0.000 2.400 202 S HA -0.310 nan 4.470 nan 0.000 0.232 202 S C 1.863 176.664 174.600 0.334 0.000 1.025 202 S CA 3.307 61.666 58.200 0.265 0.000 0.993 202 S CB -0.074 63.340 63.200 0.356 0.000 0.808 202 S HN -0.203 8.210 8.310 0.171 0.000 0.478 203 L N -3.466 117.878 121.223 0.203 0.000 2.558 203 L HA -0.078 nan 4.340 nan 0.000 0.225 203 L C 0.220 177.202 176.870 0.187 0.000 1.128 203 L CA 0.379 55.403 54.840 0.307 0.000 0.868 203 L CB 0.054 42.174 42.059 0.102 0.000 1.006 203 L HN -0.438 7.687 8.230 0.031 0.124 0.454 204 G N -3.133 105.687 108.800 0.034 0.000 2.168 204 G HA2 -0.347 nan 3.960 nan 0.000 0.197 204 G HA3 -0.347 nan 3.960 nan 0.000 0.197 204 G C -1.135 173.748 174.900 -0.029 0.000 0.997 204 G CA -0.176 44.908 45.100 -0.026 0.000 0.658 204 G HN 0.001 8.118 8.290 0.028 0.191 0.513 205 L N 1.067 122.264 121.223 -0.043 0.000 2.343 205 L HA 0.700 nan 4.340 nan 0.000 0.275 205 L C -1.620 175.263 176.870 0.023 0.000 1.056 205 L CA -1.320 53.508 54.840 -0.021 0.000 0.804 205 L CB 0.876 42.893 42.059 -0.071 0.000 1.203 205 L HN -0.269 7.817 8.230 -0.078 0.097 0.440 206 A N 4.083 126.934 122.820 0.050 0.000 2.420 206 A HA 0.290 nan 4.320 nan 0.000 0.291 206 A C -1.491 176.125 177.584 0.052 0.000 1.228 206 A CA -1.471 50.590 52.037 0.040 0.000 0.933 206 A CB 1.526 20.542 19.000 0.026 0.000 1.428 206 A HN 0.602 8.700 8.150 0.077 0.098 0.493 207 H N -1.550 117.631 119.070 0.184 0.000 2.707 207 H HA -0.035 nan 4.556 nan 0.000 0.359 207 H C -0.651 174.758 175.328 0.134 0.000 1.113 207 H CA 0.531 56.673 56.048 0.158 0.000 1.422 207 H CB 0.792 30.639 29.762 0.142 0.000 1.443 207 H HN 0.082 8.377 8.280 0.025 0.000 0.591 208 S N 3.465 119.357 115.700 0.319 0.000 2.608 208 S HA 0.165 nan 4.470 nan 0.000 0.291 208 S C -0.592 174.184 174.600 0.293 0.000 1.146 208 S CA -1.951 56.408 58.200 0.265 0.000 1.043 208 S CB 1.793 65.160 63.200 0.279 0.000 1.037 208 S HN 0.102 8.514 8.310 0.371 0.120 0.520 209 S N 0.867 116.704 115.700 0.228 0.000 2.575 209 S HA 0.147 nan 4.470 nan 0.000 0.215 209 S C 0.287 175.044 174.600 0.261 0.000 0.966 209 S CA 0.065 58.420 58.200 0.258 0.000 0.911 209 S CB 0.497 63.782 63.200 0.140 0.000 0.780 209 S HN 0.141 8.548 8.310 0.162 0.000 0.514 210 D N 3.914 124.434 120.400 0.200 0.000 2.339 210 D HA 0.351 nan 4.640 nan 0.000 0.241 210 D C 0.224 176.470 176.300 -0.091 0.000 1.183 210 D CA -2.770 51.267 54.000 0.062 0.000 0.859 210 D CB 1.843 42.688 40.800 0.075 0.000 1.067 210 D HN -0.309 8.123 8.370 0.233 0.078 0.484 211 P HA -0.117 nan 4.420 nan 0.000 0.225 211 P C 0.706 177.689 177.300 -0.528 0.000 1.148 211 P CA 1.062 63.560 63.100 -1.004 0.000 0.779 211 P CB 0.443 31.739 31.700 -0.673 0.000 0.780 212 G N -2.685 105.972 108.800 -0.239 0.000 2.683 212 G HA2 -0.038 nan 3.960 nan 0.000 0.213 212 G HA3 -0.038 nan 3.960 nan 0.000 0.213 212 G C -1.121 173.752 174.900 -0.045 0.000 1.142 212 G CA -0.789 44.237 45.100 -0.124 0.000 0.793 212 G HN -0.155 8.260 8.290 -0.192 -0.240 0.534 213 A N -0.586 122.239 122.820 0.007 0.000 2.406 213 A HA 0.076 nan 4.320 nan 0.000 0.243 213 A C 0.648 178.315 177.584 0.139 0.000 1.082 213 A CA -0.402 51.689 52.037 0.090 0.000 0.786 213 A CB 1.245 20.341 19.000 0.161 0.000 1.029 213 A HN -0.572 7.498 8.150 -0.016 0.070 0.495 214 L N 1.350 122.657 121.223 0.140 0.000 2.217 214 L HA -0.002 nan 4.340 nan 0.000 0.211 214 L C 1.077 178.124 176.870 0.296 0.000 1.107 214 L CA 2.674 57.617 54.840 0.172 0.000 0.783 214 L CB 0.576 42.684 42.059 0.082 0.000 0.919 214 L HN 0.466 9.247 8.230 0.102 -0.490 0.442 215 M N -3.601 116.151 119.600 0.253 0.000 2.696 215 M HA -0.025 nan 4.480 nan 0.000 0.220 215 M C -0.311 176.255 176.300 0.442 0.000 1.133 215 M CA -2.256 53.184 55.300 0.235 0.000 1.016 215 M CB -2.725 29.967 32.600 0.153 0.000 1.740 215 M HN -0.726 7.899 8.290 0.221 -0.202 0.502 216 Y N 3.551 124.006 120.300 0.258 0.000 2.497 216 Y HA -0.165 nan 4.550 nan 0.000 0.334 216 Y C -2.067 173.869 175.900 0.061 0.000 1.199 216 Y CA -0.175 58.013 58.100 0.148 0.000 1.425 216 Y CB -0.036 38.473 38.460 0.081 0.000 1.291 216 Y HN -0.865 7.606 8.280 0.472 0.092 0.562 217 P HA -0.200 nan 4.420 nan 0.000 0.216 217 P C -1.590 175.416 177.300 -0.490 0.000 1.150 217 P CA 1.440 64.023 63.100 -0.863 0.000 0.843 217 P CB 0.286 31.529 31.700 -0.762 0.000 0.787 218 N N -3.678 114.816 118.700 -0.342 0.000 2.417 218 N HA 0.079 nan 4.740 nan 0.000 0.300 218 N C -1.358 174.220 175.510 0.113 0.000 1.102 218 N CA -0.844 52.162 53.050 -0.074 0.000 0.886 218 N CB 1.868 40.345 38.487 -0.017 0.000 1.203 218 N HN -0.501 7.545 8.380 -0.556 0.000 0.496 219 Y N 0.674 120.974 120.300 -0.000 0.000 2.497 219 Y HA -0.175 nan 4.550 nan 0.000 0.334 219 Y C -0.494 175.490 175.900 0.141 0.000 1.199 219 Y CA 0.506 58.648 58.100 0.069 0.000 1.425 219 Y CB 0.540 39.060 38.460 0.100 0.000 1.291 219 Y HN -0.122 8.280 8.280 0.203 0.000 0.562 220 A N 8.310 130.825 122.820 -0.508 0.000 2.517 220 A HA 0.140 nan 4.320 nan 0.000 0.297 220 A C -2.422 174.827 177.584 -0.558 0.000 1.050 220 A CA -0.395 51.420 52.037 -0.371 0.000 0.694 220 A CB 2.366 21.303 19.000 -0.104 0.000 1.277 220 A HN 0.186 7.886 8.150 -0.751 0.000 0.400 221 F N 0.214 119.897 119.950 -0.446 0.000 2.429 221 F HA 0.119 nan 4.527 nan 0.000 0.348 221 F C -1.143 174.599 175.800 -0.098 0.000 1.109 221 F CA 0.179 58.030 58.000 -0.248 0.000 1.232 221 F CB 0.914 39.882 39.000 -0.053 0.000 1.157 221 F HN 0.225 8.520 8.300 -0.007 0.000 0.564 222 R N 4.979 124.897 120.500 -0.970 0.000 2.725 222 R HA 0.121 nan 4.340 nan 0.000 0.277 222 R C -1.807 173.909 176.300 -0.974 0.000 0.987 222 R CA -1.689 54.012 56.100 -0.665 0.000 0.901 222 R CB 2.313 32.530 30.300 -0.138 0.000 1.207 222 R HN -0.034 7.596 8.270 -1.067 0.000 0.463 223 E N 1.906 121.791 120.200 -0.526 0.000 2.558 223 E HA -0.085 nan 4.350 nan 0.000 0.255 223 E C 0.276 176.869 176.600 -0.012 0.000 0.968 223 E CA 0.674 56.921 56.400 -0.255 0.000 0.939 223 E CB 0.323 29.998 29.700 -0.042 0.000 0.921 223 E HN 0.106 8.273 8.360 -0.320 0.000 0.477 224 T N -1.450 113.128 114.554 0.041 0.000 3.037 224 T HA 0.109 nan 4.350 nan 0.000 0.252 224 T C 1.877 176.602 174.700 0.042 0.000 1.073 224 T CA 0.937 63.108 62.100 0.118 0.000 1.091 224 T CB 0.400 69.345 68.868 0.128 0.000 0.935 224 T HN 0.087 8.372 8.240 0.076 0.000 0.488 225 S N 3.226 118.952 115.700 0.043 0.000 2.381 225 S HA -0.338 nan 4.470 nan 0.000 0.230 225 S C 0.253 174.848 174.600 -0.007 0.000 1.052 225 S CA 2.816 61.019 58.200 0.005 0.000 1.068 225 S CB -0.332 62.884 63.200 0.027 0.000 0.918 225 S HN 0.440 8.795 8.310 0.075 0.000 0.448 226 N N 0.005 118.721 118.700 0.028 0.000 2.703 226 N HA 0.092 nan 4.740 nan 0.000 0.283 226 N C -2.073 173.462 175.510 0.041 0.000 1.851 226 N CA -0.481 52.578 53.050 0.015 0.000 0.826 226 N CB 0.639 39.124 38.487 -0.003 0.000 1.239 226 N HN -0.353 8.044 8.380 0.053 0.014 0.495 227 Y N 2.917 123.196 120.300 -0.036 0.000 2.309 227 Y HA -0.102 nan 4.550 nan 0.000 0.327 227 Y C -1.185 174.728 175.900 0.022 0.000 1.172 227 Y CA 0.808 58.917 58.100 0.016 0.000 1.280 227 Y CB 0.888 39.432 38.460 0.140 0.000 1.234 227 Y HN -0.667 7.709 8.280 0.160 0.000 0.512 228 S N 3.497 118.819 115.700 -0.631 0.000 2.588 228 S HA 0.098 nan 4.470 nan 0.000 0.275 228 S C -1.421 172.850 174.600 -0.549 0.000 1.130 228 S CA -1.362 56.627 58.200 -0.352 0.000 0.855 228 S CB 2.498 65.576 63.200 -0.203 0.000 1.116 228 S HN -0.012 7.648 8.310 -1.082 0.000 0.472 229 L N 2.361 123.428 121.223 -0.259 0.000 2.540 229 L HA 0.102 nan 4.340 nan 0.000 0.276 229 L C -1.487 175.255 176.870 -0.213 0.000 1.212 229 L CA -0.465 54.230 54.840 -0.242 0.000 0.893 229 L CB -0.396 41.494 42.059 -0.281 0.000 1.138 229 L HN 0.197 8.324 8.230 -0.171 0.000 0.491 230 P HA 0.157 nan 4.420 nan 0.000 0.272 230 P C 0.003 177.267 177.300 -0.061 0.000 1.230 230 P CA -0.680 62.356 63.100 -0.106 0.000 0.788 230 P CB 1.050 32.719 31.700 -0.051 0.000 0.949 231 Q N 1.505 121.283 119.800 -0.037 0.000 2.181 231 Q HA -0.341 nan 4.340 nan 0.000 0.205 231 Q C 2.447 178.468 176.000 0.036 0.000 0.980 231 Q CA 3.511 59.311 55.803 -0.005 0.000 0.862 231 Q CB -0.465 28.275 28.738 0.002 0.000 0.905 231 Q HN 0.519 8.760 8.270 -0.048 0.000 0.429 232 D N -2.228 118.211 120.400 0.066 0.000 2.219 232 D HA -0.181 nan 4.640 nan 0.000 0.205 232 D C 1.711 178.101 176.300 0.150 0.000 0.970 232 D CA 3.008 57.096 54.000 0.148 0.000 0.851 232 D CB -0.172 40.726 40.800 0.164 0.000 0.943 232 D HN 0.297 8.673 8.370 0.044 0.020 0.488 233 D N -0.404 120.052 120.400 0.094 0.000 2.183 233 D HA -0.127 nan 4.640 nan 0.000 0.205 233 D C 2.208 178.569 176.300 0.101 0.000 0.962 233 D CA 3.184 57.259 54.000 0.124 0.000 0.849 233 D CB 0.241 41.063 40.800 0.036 0.000 0.978 233 D HN -0.584 7.682 8.370 0.049 0.134 0.488 234 I N 0.811 121.397 120.570 0.027 0.000 2.179 234 I HA -0.592 nan 4.170 nan 0.000 0.242 234 I C 1.411 177.515 176.117 -0.022 0.000 1.088 234 I CA 4.393 65.709 61.300 0.026 0.000 1.357 234 I CB -0.005 37.997 38.000 0.003 0.000 1.051 234 I HN -0.506 7.705 8.210 0.003 0.000 0.409 235 D N -0.931 119.431 120.400 -0.063 0.000 2.158 235 D HA -0.313 nan 4.640 nan 0.000 0.197 235 D C 2.860 178.775 176.300 -0.642 0.000 0.995 235 D CA 3.649 57.529 54.000 -0.201 0.000 0.846 235 D CB -0.950 39.843 40.800 -0.011 0.000 0.941 235 D HN -0.258 8.108 8.370 -0.007 0.000 0.456 236 G N -0.683 107.723 108.800 -0.657 0.000 2.433 236 G HA2 -0.248 nan 3.960 nan 0.000 0.216 236 G HA3 -0.248 nan 3.960 nan 0.000 0.216 236 G C 1.389 176.116 174.900 -0.288 0.000 1.186 236 G CA 1.979 46.636 45.100 -0.739 0.000 0.779 236 G HN -0.506 7.502 8.290 -0.301 0.101 0.543 237 I N 0.413 120.990 120.570 0.011 0.000 2.315 237 I HA -0.396 nan 4.170 nan 0.000 0.248 237 I C 1.832 178.005 176.117 0.092 0.000 1.117 237 I CA 2.765 64.162 61.300 0.161 0.000 1.404 237 I CB -0.865 37.372 38.000 0.396 0.000 1.071 237 I HN -0.397 7.867 8.210 0.091 0.000 0.419 238 Q N -0.393 119.417 119.800 0.017 0.000 2.096 238 Q HA -0.373 nan 4.340 nan 0.000 0.204 238 Q C 3.074 179.039 176.000 -0.058 0.000 0.982 238 Q CA 3.160 58.964 55.803 0.002 0.000 0.850 238 Q CB -0.853 27.873 28.738 -0.020 0.000 0.901 238 Q HN 0.064 8.336 8.270 0.002 0.000 0.422 239 A N -1.396 121.318 122.820 -0.175 0.000 2.070 239 A HA -0.166 nan 4.320 nan 0.000 0.220 239 A C 0.847 178.359 177.584 -0.121 0.000 1.159 239 A CA 2.411 54.367 52.037 -0.135 0.000 0.656 239 A CB -0.564 18.319 19.000 -0.195 0.000 0.800 239 A HN -0.141 7.745 8.150 -0.306 0.080 0.453 240 I N -4.783 115.675 120.570 -0.187 0.000 2.556 240 I HA -0.172 nan 4.170 nan 0.000 0.251 240 I C 1.409 177.239 176.117 -0.478 0.000 1.105 240 I CA 2.791 63.870 61.300 -0.368 0.000 1.436 240 I CB 1.030 38.689 38.000 -0.568 0.000 1.139 240 I HN -0.675 7.271 8.210 -0.162 0.167 0.438 241 Y N -3.661 116.653 120.300 0.023 0.000 2.535 241 Y HA -0.001 nan 4.550 nan 0.000 0.266 241 Y C 0.462 176.376 175.900 0.024 0.000 1.088 241 Y CA 0.733 58.852 58.100 0.033 0.000 1.285 241 Y CB 1.654 40.143 38.460 0.049 0.000 1.166 241 Y HN 0.327 8.473 8.280 -0.039 0.110 0.525 242 G N 0.000 108.882 108.800 0.137 0.000 5.446 242 G HA2 0.000 nan 3.960 nan 0.000 0.244 242 G HA3 0.000 nan 3.960 nan 0.000 0.244 242 G CA 0.000 45.156 45.100 0.094 0.000 0.502 242 G HN 0.000 8.239 8.290 0.100 0.111 0.925