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 2jg9_1_C DATA FIRST_RESID 89 DATA SEQUENCE KFQSVFTVTR QTHQPPAPNS LIRFNAVLTN PQGDYDTSTG KFTCKVPGLY DATA SEQUENCE YFVYHASHTA NLcVLLYRSG VKVVTFcGHT SKTNQVNSGG VLLRLQVGEE DATA SEQUENCE VWLAVNDYYD MVGIQGSDSV FSGFLLFPD 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 89 K HA 0.000 nan 4.320 nan 0.000 0.191 89 K C 0.000 176.621 176.600 0.035 0.000 0.988 89 K CA 0.000 56.319 56.287 0.053 0.000 0.838 89 K CB 0.000 32.531 32.500 0.051 0.000 1.064 90 F N 0.414 120.395 119.950 0.052 0.000 2.706 90 F HA 0.638 5.171 4.527 0.009 0.000 0.328 90 F C -0.640 175.198 175.800 0.062 0.000 1.123 90 F CA -0.865 57.171 58.000 0.059 0.000 0.978 90 F CB 1.879 40.922 39.000 0.071 0.000 1.404 90 F HN 0.023 nan 8.300 nan 0.000 0.497 91 Q N 0.494 120.830 119.800 0.894 0.000 2.486 91 Q HA 0.517 4.863 4.340 0.010 0.000 0.274 91 Q C -1.503 174.675 176.000 0.297 0.000 1.076 91 Q CA -0.908 55.154 55.803 0.432 0.000 0.872 91 Q CB 1.852 30.801 28.738 0.352 0.000 1.383 91 Q HN 0.489 nan 8.270 nan 0.000 0.478 92 S N 0.067 115.896 115.700 0.215 0.000 2.649 92 S HA 0.587 5.063 4.470 0.010 0.000 0.274 92 S C -1.868 172.892 174.600 0.267 0.000 1.176 92 S CA -0.510 57.853 58.200 0.272 0.000 0.988 92 S CB 1.119 64.618 63.200 0.497 0.000 1.071 92 S HN 0.386 nan 8.310 nan 0.000 0.478 93 V N 6.540 126.615 119.914 0.268 0.000 3.077 93 V HA 0.947 5.073 4.120 0.010 0.000 0.299 93 V C -2.061 174.198 176.094 0.275 0.000 1.276 93 V CA -0.720 61.702 62.300 0.203 0.000 0.993 93 V CB 1.927 33.807 31.823 0.096 0.000 1.076 93 V HN 0.997 nan 8.190 nan 0.000 0.434 94 F N 1.925 121.929 119.950 0.090 0.000 2.678 94 F HA 0.880 5.412 4.527 0.008 0.000 0.308 94 F C -0.976 174.792 175.800 -0.054 0.000 1.118 94 F CA -0.528 57.486 58.000 0.023 0.000 0.959 94 F CB 1.905 40.927 39.000 0.038 0.000 1.305 94 F HN 0.353 nan 8.300 nan 0.000 0.443 95 T N 2.921 117.550 114.554 0.125 0.000 2.937 95 T HA 0.639 4.995 4.350 0.010 0.000 0.297 95 T C -0.991 173.781 174.700 0.120 0.000 0.991 95 T CA -0.627 61.501 62.100 0.047 0.000 0.990 95 T CB 1.475 70.350 68.868 0.011 0.000 0.991 95 T HN 0.966 nan 8.240 nan 0.000 0.440 96 V N 0.785 120.739 119.914 0.067 0.000 2.960 96 V HA 0.983 5.109 4.120 0.010 0.000 0.315 96 V C -0.189 176.018 176.094 0.187 0.000 1.087 96 V CA -0.690 61.635 62.300 0.042 0.000 0.982 96 V CB 1.999 33.678 31.823 -0.239 0.000 1.039 96 V HN 0.768 nan 8.190 nan 0.000 0.437 97 T N 1.364 116.115 114.554 0.329 0.000 2.916 97 T HA 0.554 4.910 4.350 0.010 0.000 0.292 97 T C -0.775 174.176 174.700 0.418 0.000 1.064 97 T CA -0.783 61.582 62.100 0.440 0.000 1.011 97 T CB 1.925 70.941 68.868 0.247 0.000 1.152 97 T HN 0.941 nan 8.240 nan 0.000 0.510 98 R N 2.566 123.219 120.500 0.255 0.000 2.215 98 R HA 0.328 4.674 4.340 0.010 0.000 0.337 98 R C -0.490 175.842 176.300 0.054 0.000 1.010 98 R CA -0.297 55.803 56.100 -0.001 0.000 0.871 98 R CB 0.612 30.741 30.300 -0.285 0.000 1.134 98 R HN 0.538 nan 8.270 nan 0.000 0.477 99 Q N 3.351 123.190 119.800 0.065 0.000 2.563 99 Q HA 0.195 4.541 4.340 0.010 0.000 0.232 99 Q C -1.356 174.677 176.000 0.055 0.000 1.106 99 Q CA -0.111 55.732 55.803 0.068 0.000 0.913 99 Q CB 1.262 30.045 28.738 0.075 0.000 1.175 99 Q HN 0.562 nan 8.270 nan 0.000 0.540 100 T N 0.253 114.841 114.554 0.057 0.000 2.886 100 T HA 0.118 4.474 4.350 0.010 0.000 0.330 100 T C -0.774 173.992 174.700 0.110 0.000 1.488 100 T CA -0.472 61.669 62.100 0.068 0.000 1.054 100 T CB 1.232 70.118 68.868 0.030 0.000 1.348 100 T HN 0.665 nan 8.240 nan 0.000 0.489 101 H N 1.720 120.799 119.070 0.015 0.000 2.575 101 H HA 0.464 5.027 4.556 0.012 0.000 0.267 101 H C 0.452 175.793 175.328 0.022 0.000 0.966 101 H CA 0.332 56.391 56.048 0.019 0.000 1.165 101 H CB 0.488 30.261 29.762 0.018 0.000 1.433 101 H HN 0.454 nan 8.280 nan 0.000 0.544 102 Q N 2.403 122.177 119.800 -0.044 0.000 2.243 102 Q HA 0.276 4.622 4.340 0.010 0.000 0.252 102 Q C -2.348 173.627 176.000 -0.041 0.000 0.909 102 Q CA -2.272 53.487 55.803 -0.073 0.000 0.922 102 Q CB 1.486 30.211 28.738 -0.021 0.000 1.215 102 Q HN 0.321 nan 8.270 nan 0.000 0.427 103 P HA 0.225 nan 4.420 nan 0.000 0.276 103 P C -2.491 174.847 177.300 0.063 0.000 1.252 103 P CA -1.502 61.630 63.100 0.053 0.000 0.802 103 P CB -0.357 31.427 31.700 0.140 0.000 1.035 104 P HA 0.102 nan 4.420 nan 0.000 0.271 104 P C -0.330 176.946 177.300 -0.039 0.000 1.233 104 P CA -0.103 63.003 63.100 0.010 0.000 0.789 104 P CB 0.066 31.773 31.700 0.011 0.000 0.951 105 A N 2.727 125.478 122.820 -0.116 0.000 2.483 105 A HA 0.360 4.686 4.320 0.010 0.000 0.238 105 A C -2.084 175.324 177.584 -0.294 0.000 1.070 105 A CA -1.021 50.878 52.037 -0.231 0.000 0.770 105 A CB -1.476 17.426 19.000 -0.163 0.000 1.008 105 A HN 0.401 nan 8.150 nan 0.000 0.497 106 P HA 0.075 nan 4.420 nan 0.000 0.268 106 P C -0.358 176.852 177.300 -0.150 0.000 1.204 106 P CA 0.131 63.001 63.100 -0.383 0.000 0.768 106 P CB 0.202 31.631 31.700 -0.451 0.000 0.842 107 N N -0.633 118.035 118.700 -0.053 0.000 2.738 107 N HA -0.127 4.619 4.740 0.010 0.000 0.249 107 N C -0.488 174.995 175.510 -0.045 0.000 1.047 107 N CA 1.260 54.291 53.050 -0.032 0.000 0.707 107 N CB -1.560 36.901 38.487 -0.044 0.000 0.937 107 N HN 0.631 nan 8.380 nan 0.000 0.545 108 S N -1.418 114.261 115.700 -0.035 0.000 2.618 108 S HA 0.596 5.072 4.470 0.010 0.000 0.277 108 S C -0.290 174.302 174.600 -0.014 0.000 1.138 108 S CA -1.137 57.032 58.200 -0.052 0.000 0.844 108 S CB 2.727 65.881 63.200 -0.077 0.000 1.127 108 S HN 0.166 nan 8.310 nan 0.000 0.474 109 L N 2.143 123.342 121.223 -0.040 0.000 2.455 109 L HA 0.411 4.757 4.340 0.010 0.000 0.272 109 L C -0.605 176.280 176.870 0.025 0.000 1.174 109 L CA -0.168 54.677 54.840 0.007 0.000 0.869 109 L CB -0.661 41.294 42.059 -0.173 0.000 1.130 109 L HN 0.742 nan 8.230 nan 0.000 0.474 110 I N 6.138 126.762 120.570 0.091 0.000 2.337 110 I HA 0.238 4.414 4.170 0.010 0.000 0.291 110 I C 0.530 176.710 176.117 0.104 0.000 1.046 110 I CA -0.271 61.044 61.300 0.027 0.000 1.324 110 I CB 0.357 38.350 38.000 -0.010 0.000 1.409 110 I HN 0.530 nan 8.210 nan 0.000 0.494 111 R N 5.516 126.018 120.500 0.003 0.000 2.254 111 R HA 0.442 4.788 4.340 0.010 0.000 0.318 111 R C -1.228 175.099 176.300 0.044 0.000 1.031 111 R CA -0.371 55.800 56.100 0.119 0.000 0.905 111 R CB 0.848 31.178 30.300 0.049 0.000 1.050 111 R HN 0.357 nan 8.270 nan 0.000 0.456 112 F N 3.362 123.491 119.950 0.298 0.000 2.361 112 F HA 0.184 4.714 4.527 0.005 0.000 0.364 112 F C 1.215 177.149 175.800 0.224 0.000 1.120 112 F CA -0.717 57.413 58.000 0.217 0.000 1.102 112 F CB 1.047 40.123 39.000 0.127 0.000 1.183 112 F HN 0.558 nan 8.300 nan 0.000 0.476 113 N N 1.659 120.502 118.700 0.237 0.000 2.325 113 N HA 0.188 4.934 4.740 0.010 0.000 0.182 113 N C -0.003 175.608 175.510 0.168 0.000 1.088 113 N CA 0.169 53.328 53.050 0.181 0.000 0.879 113 N CB 0.410 38.958 38.487 0.101 0.000 0.983 113 N HN 0.393 nan 8.380 nan 0.000 0.471 114 A N 0.541 123.470 122.820 0.181 0.000 2.350 114 A HA 0.679 5.005 4.320 0.010 0.000 0.324 114 A C -0.882 176.794 177.584 0.153 0.000 1.118 114 A CA -0.618 51.507 52.037 0.146 0.000 0.783 114 A CB 1.933 21.008 19.000 0.125 0.000 1.236 114 A HN -0.031 nan 8.150 nan 0.000 0.457 115 V N 3.410 123.400 119.914 0.127 0.000 2.459 115 V HA 0.284 4.410 4.120 0.010 0.000 0.295 115 V C 0.755 176.911 176.094 0.103 0.000 1.029 115 V CA -0.218 62.154 62.300 0.120 0.000 0.874 115 V CB 1.383 33.278 31.823 0.119 0.000 0.985 115 V HN 0.937 nan 8.190 nan 0.000 0.438 116 L N 2.522 123.805 121.223 0.101 0.000 2.253 116 L HA 0.261 4.607 4.340 0.010 0.000 0.205 116 L C 0.946 177.863 176.870 0.077 0.000 1.078 116 L CA 1.003 55.892 54.840 0.082 0.000 0.805 116 L CB 0.538 42.641 42.059 0.074 0.000 0.963 116 L HN 0.744 nan 8.230 nan 0.000 0.459 117 T N -1.304 113.307 114.554 0.096 0.000 2.942 117 T HA 0.367 4.723 4.350 0.010 0.000 0.327 117 T C -1.467 173.326 174.700 0.154 0.000 1.360 117 T CA -0.490 61.670 62.100 0.101 0.000 1.055 117 T CB 1.300 70.211 68.868 0.071 0.000 1.261 117 T HN 0.064 nan 8.240 nan 0.000 0.485 118 N N 3.509 122.300 118.700 0.151 0.000 2.861 118 N HA 0.268 5.014 4.740 0.010 0.000 0.203 118 N C -2.076 173.514 175.510 0.133 0.000 1.339 118 N CA -0.837 52.325 53.050 0.188 0.000 1.208 118 N CB 0.906 39.503 38.487 0.183 0.000 1.579 118 N HN 0.354 nan 8.380 nan 0.000 0.583 119 P HA -0.109 nan 4.420 nan 0.000 0.219 119 P C 0.501 177.833 177.300 0.054 0.000 1.146 119 P CA 1.316 64.478 63.100 0.103 0.000 0.808 119 P CB 0.491 32.273 31.700 0.137 0.000 0.779 120 Q N -1.535 118.263 119.800 -0.004 0.000 2.356 120 Q HA 0.343 4.689 4.340 0.010 0.000 0.205 120 Q C 1.374 177.326 176.000 -0.078 0.000 0.901 120 Q CA 0.727 56.437 55.803 -0.154 0.000 0.938 120 Q CB -0.340 28.185 28.738 -0.356 0.000 1.081 120 Q HN 0.252 nan 8.270 nan 0.000 0.517 121 G N 0.815 109.617 108.800 0.003 0.000 2.160 121 G HA2 -0.303 3.663 3.960 0.010 0.000 0.251 121 G HA3 -0.303 3.663 3.960 0.010 0.000 0.251 121 G C 0.292 175.170 174.900 -0.037 0.000 1.008 121 G CA 0.484 45.585 45.100 0.001 0.000 0.724 121 G HN 0.293 nan 8.290 nan 0.000 0.514 122 D N -1.242 119.156 120.400 -0.003 0.000 2.144 122 D HA -0.021 4.626 4.640 0.010 0.000 0.199 122 D C 1.055 177.262 176.300 -0.155 0.000 0.984 122 D CA 0.810 54.745 54.000 -0.109 0.000 0.834 122 D CB 0.003 40.843 40.800 0.067 0.000 0.955 122 D HN 0.587 nan 8.370 nan 0.000 0.465 123 Y N 1.315 121.487 120.300 -0.213 0.000 2.335 123 Y HA 0.173 4.731 4.550 0.014 0.000 0.331 123 Y C -0.166 175.637 175.900 -0.162 0.000 1.094 123 Y CA -0.500 57.397 58.100 -0.338 0.000 1.253 123 Y CB 0.766 38.788 38.460 -0.730 0.000 1.203 123 Y HN -0.286 nan 8.280 nan 0.000 0.508 124 D N 4.103 124.171 120.400 -0.554 0.000 2.427 124 D HA 0.074 4.720 4.640 0.010 0.000 0.226 124 D C 0.803 176.936 176.300 -0.278 0.000 1.076 124 D CA -0.112 53.709 54.000 -0.298 0.000 0.849 124 D CB 1.221 41.852 40.800 -0.283 0.000 1.052 124 D HN 0.792 nan 8.370 nan 0.000 0.515 125 T N 0.069 114.640 114.554 0.029 0.000 3.051 125 T HA -0.079 4.277 4.350 0.010 0.000 0.269 125 T C 1.635 176.365 174.700 0.051 0.000 1.127 125 T CA 0.637 62.835 62.100 0.163 0.000 1.107 125 T CB 0.127 69.126 68.868 0.218 0.000 0.898 125 T HN 0.126 nan 8.240 nan 0.000 0.517 126 S N 1.703 117.386 115.700 -0.027 0.000 2.395 126 S HA -0.023 4.453 4.470 0.010 0.000 0.225 126 S C 2.390 176.941 174.600 -0.083 0.000 1.027 126 S CA 1.404 59.577 58.200 -0.045 0.000 0.965 126 S CB -0.314 62.853 63.200 -0.054 0.000 0.812 126 S HN 0.913 nan 8.310 nan 0.000 0.482 127 T N -2.518 111.950 114.554 -0.143 0.000 3.014 127 T HA 0.427 4.783 4.350 0.010 0.000 0.250 127 T C 1.461 176.042 174.700 -0.198 0.000 1.060 127 T CA 0.860 62.851 62.100 -0.183 0.000 1.040 127 T CB 0.365 69.098 68.868 -0.224 0.000 0.971 127 T HN 0.519 nan 8.240 nan 0.000 0.497 128 G N 1.551 110.227 108.800 -0.208 0.000 2.143 128 G HA2 -0.207 3.759 3.960 0.010 0.000 0.249 128 G HA3 -0.207 3.759 3.960 0.010 0.000 0.249 128 G C -0.153 174.600 174.900 -0.244 0.000 0.981 128 G CA 0.151 45.196 45.100 -0.092 0.000 0.665 128 G HN 0.687 nan 8.290 nan 0.000 0.528 129 K N -0.500 119.621 120.400 -0.466 0.000 2.259 129 K HA 0.633 4.960 4.320 0.010 0.000 0.249 129 K C -0.725 175.652 176.600 -0.370 0.000 0.942 129 K CA -1.010 55.142 56.287 -0.224 0.000 0.816 129 K CB 2.022 34.429 32.500 -0.154 0.000 1.155 129 K HN 0.156 nan 8.250 nan 0.000 0.428 130 F N 1.121 120.983 119.950 -0.146 0.000 2.394 130 F HA 0.299 4.832 4.527 0.009 0.000 0.340 130 F C -0.571 175.204 175.800 -0.042 0.000 1.105 130 F CA 0.056 57.987 58.000 -0.115 0.000 1.124 130 F CB 1.323 40.365 39.000 0.071 0.000 1.145 130 F HN 0.292 nan 8.300 nan 0.000 0.505 131 T N 6.079 120.115 114.554 -0.863 0.000 2.812 131 T HA 0.173 4.529 4.350 0.010 0.000 0.282 131 T C -0.997 173.101 174.700 -1.003 0.000 0.990 131 T CA -0.478 61.221 62.100 -0.669 0.000 0.960 131 T CB 0.831 69.490 68.868 -0.348 0.000 0.948 131 T HN 0.890 nan 8.240 nan 0.000 0.438 132 C N 4.673 123.619 119.300 -0.589 0.000 2.638 132 C HA 0.174 4.640 4.460 0.010 0.000 0.410 132 C C 1.609 176.512 174.990 -0.145 0.000 1.404 132 C CA 0.266 59.118 59.018 -0.276 0.000 1.651 132 C CB -1.056 26.715 27.740 0.051 0.000 2.495 132 C HN 0.957 nan 8.230 nan 0.000 0.606 133 K N 3.241 123.600 120.400 -0.069 0.000 2.240 133 K HA 0.160 4.486 4.320 0.010 0.000 0.202 133 K C -0.001 176.658 176.600 0.099 0.000 1.053 133 K CA 0.683 56.967 56.287 -0.005 0.000 0.973 133 K CB 0.255 32.725 32.500 -0.050 0.000 0.924 133 K HN 0.534 nan 8.250 nan 0.000 0.477 134 V N 5.165 125.199 119.914 0.200 0.000 2.347 134 V HA 0.204 4.331 4.120 0.010 0.000 0.280 134 V C -2.382 173.912 176.094 0.332 0.000 1.021 134 V CA -2.061 60.382 62.300 0.239 0.000 0.847 134 V CB 1.304 33.275 31.823 0.247 0.000 0.990 134 V HN 0.138 nan 8.190 nan 0.000 0.444 135 P HA 0.547 nan 4.420 nan 0.000 0.275 135 P C 0.152 177.616 177.300 0.272 0.000 1.228 135 P CA 0.528 63.796 63.100 0.280 0.000 0.786 135 P CB 1.826 33.636 31.700 0.184 0.000 0.927 136 G N 1.261 110.256 108.800 0.324 0.000 2.356 136 G HA2 0.171 4.137 3.960 0.010 0.000 0.266 136 G HA3 0.171 4.137 3.960 0.010 0.000 0.266 136 G C -2.037 173.007 174.900 0.239 0.000 1.312 136 G CA -0.740 44.490 45.100 0.216 0.000 0.922 136 G HN 0.648 nan 8.290 nan 0.000 0.480 137 L N 0.609 121.888 121.223 0.093 0.000 2.265 137 L HA 0.804 5.151 4.340 0.010 0.000 0.288 137 L C -1.120 175.626 176.870 -0.208 0.000 1.058 137 L CA -0.653 54.237 54.840 0.082 0.000 0.809 137 L CB 0.492 42.659 42.059 0.180 0.000 1.179 137 L HN 0.521 nan 8.230 nan 0.000 0.429 138 Y N 4.008 124.247 120.300 -0.102 0.000 2.468 138 Y HA 0.395 4.950 4.550 0.009 0.000 0.342 138 Y C -0.818 174.822 175.900 -0.433 0.000 1.021 138 Y CA -0.224 57.651 58.100 -0.374 0.000 1.079 138 Y CB 1.553 39.680 38.460 -0.555 0.000 1.226 138 Y HN 0.484 nan 8.280 nan 0.000 0.460 139 Y N 3.067 122.922 120.300 -0.741 0.000 2.342 139 Y HA 0.583 5.139 4.550 0.009 0.000 0.334 139 Y C -1.733 173.502 175.900 -1.108 0.000 1.067 139 Y CA -1.954 55.681 58.100 -0.775 0.000 1.128 139 Y CB 0.477 38.421 38.460 -0.859 0.000 1.200 139 Y HN 0.449 nan 8.280 nan 0.000 0.464 140 F N 5.133 124.622 119.950 -0.768 0.000 2.540 140 F HA 0.690 5.222 4.527 0.009 0.000 0.317 140 F C -0.638 174.685 175.800 -0.795 0.000 1.104 140 F CA -1.058 56.550 58.000 -0.654 0.000 0.913 140 F CB 2.004 40.907 39.000 -0.162 0.000 1.170 140 F HN 0.355 nan 8.300 nan 0.000 0.450 141 V N 4.118 123.792 119.914 -0.401 0.000 3.147 141 V HA 0.698 4.824 4.120 0.010 0.000 0.299 141 V C -2.031 174.050 176.094 -0.021 0.000 1.302 141 V CA -0.640 61.432 62.300 -0.381 0.000 1.015 141 V CB 2.317 33.768 31.823 -0.620 0.000 1.086 141 V HN 0.718 nan 8.190 nan 0.000 0.437 142 Y N 2.947 123.149 120.300 -0.163 0.000 2.615 142 Y HA 0.826 5.381 4.550 0.008 0.000 0.341 142 Y C -1.120 174.599 175.900 -0.301 0.000 1.089 142 Y CA -0.986 57.084 58.100 -0.050 0.000 1.049 142 Y CB 1.873 40.342 38.460 0.014 0.000 1.296 142 Y HN 0.704 nan 8.280 nan 0.000 0.470 143 H N 1.542 120.744 119.070 0.220 0.000 3.108 143 H HA 0.736 5.300 4.556 0.014 0.000 0.329 143 H C -1.435 174.090 175.328 0.328 0.000 0.978 143 H CA -0.630 55.505 56.048 0.145 0.000 1.413 143 H CB 1.769 31.571 29.762 0.066 0.000 1.670 143 H HN 1.023 nan 8.280 nan 0.000 0.512 144 A N 2.825 125.927 122.820 0.470 0.000 2.343 144 A HA 0.564 4.890 4.320 0.010 0.000 0.316 144 A C -0.229 177.568 177.584 0.354 0.000 1.104 144 A CA -0.651 51.626 52.037 0.399 0.000 0.768 144 A CB 1.244 20.458 19.000 0.357 0.000 1.213 144 A HN 0.525 nan 8.150 nan 0.000 0.456 145 S N 2.429 118.294 115.700 0.274 0.000 2.585 145 S HA 0.702 5.178 4.470 0.010 0.000 0.277 145 S C -0.440 174.306 174.600 0.242 0.000 1.241 145 S CA -0.450 57.878 58.200 0.212 0.000 1.041 145 S CB 0.420 63.696 63.200 0.126 0.000 0.987 145 S HN 0.895 nan 8.310 nan 0.000 0.512 146 H N -0.612 118.490 119.070 0.054 0.000 3.079 146 H HA 0.349 4.911 4.556 0.010 0.000 0.356 146 H C -0.784 174.545 175.328 0.001 0.000 1.221 146 H CA -0.734 55.325 56.048 0.019 0.000 1.185 146 H CB 0.732 30.506 29.762 0.019 0.000 1.882 146 H HN 0.576 nan 8.280 nan 0.000 0.543 147 T N -0.280 114.277 114.554 0.006 0.000 3.084 147 T HA 0.684 5.040 4.350 0.010 0.000 0.270 147 T C 0.484 175.169 174.700 -0.025 0.000 1.008 147 T CA 0.306 62.377 62.100 -0.049 0.000 0.900 147 T CB 0.051 68.902 68.868 -0.029 0.000 1.084 147 T HN 0.848 nan 8.240 nan 0.000 0.538 148 A N 1.230 124.062 122.820 0.020 0.000 2.535 148 A HA 0.739 5.065 4.320 0.010 0.000 0.296 148 A C -1.220 176.348 177.584 -0.027 0.000 1.248 148 A CA -1.072 50.933 52.037 -0.052 0.000 0.686 148 A CB 0.369 19.281 19.000 -0.147 0.000 1.315 148 A HN 0.183 nan 8.150 nan 0.000 0.460 149 N N -0.095 118.450 118.700 -0.259 0.000 2.458 149 N HA 0.424 5.170 4.740 0.010 0.000 0.258 149 N C -0.920 174.433 175.510 -0.263 0.000 1.219 149 N CA 0.309 53.112 53.050 -0.412 0.000 0.902 149 N CB 0.831 38.589 38.487 -1.216 0.000 1.076 149 N HN 0.640 nan 8.380 nan 0.000 0.455 150 L N 2.242 123.339 121.223 -0.211 0.000 2.505 150 L HA 0.456 4.802 4.340 0.010 0.000 0.266 150 L C -1.548 175.316 176.870 -0.010 0.000 0.954 150 L CA -0.484 54.258 54.840 -0.163 0.000 0.852 150 L CB 1.263 43.066 42.059 -0.426 0.000 1.282 150 L HN 0.534 nan 8.230 nan 0.000 0.403 151 c N 4.117 122.790 118.600 0.121 0.000 2.351 151 c HA 0.832 5.408 4.570 0.010 0.000 0.326 151 c C -0.084 174.048 174.090 0.069 0.000 1.272 151 c CA -0.842 55.565 56.329 0.130 0.000 1.650 151 c CB 1.300 43.903 42.510 0.155 0.000 2.257 151 c HN 0.604 nan 8.230 nan 0.000 0.505 152 V N 4.517 124.473 119.914 0.069 0.000 2.513 152 V HA 0.554 4.680 4.120 0.010 0.000 0.299 152 V C -0.529 175.559 176.094 -0.010 0.000 1.035 152 V CA -0.408 61.863 62.300 -0.048 0.000 0.889 152 V CB 1.538 33.149 31.823 -0.353 0.000 0.988 152 V HN 0.620 nan 8.190 nan 0.000 0.440 153 L N 5.118 126.313 121.223 -0.047 0.000 2.341 153 L HA 0.597 4.943 4.340 0.010 0.000 0.278 153 L C -0.503 176.298 176.870 -0.116 0.000 1.005 153 L CA -0.100 54.696 54.840 -0.074 0.000 0.818 153 L CB 1.685 43.758 42.059 0.025 0.000 1.259 153 L HN 0.567 nan 8.230 nan 0.000 0.418 154 L N 3.235 124.333 121.223 -0.207 0.000 2.282 154 L HA 0.560 4.906 4.340 0.010 0.000 0.288 154 L C -1.332 175.253 176.870 -0.475 0.000 1.033 154 L CA -0.256 54.428 54.840 -0.260 0.000 0.807 154 L CB 0.754 42.729 42.059 -0.140 0.000 1.209 154 L HN 0.437 nan 8.230 nan 0.000 0.423 155 Y N 4.388 124.278 120.300 -0.683 0.000 2.387 155 Y HA 0.540 5.096 4.550 0.009 0.000 0.336 155 Y C -0.105 175.278 175.900 -0.862 0.000 1.067 155 Y CA -0.484 57.071 58.100 -0.908 0.000 1.114 155 Y CB 1.567 39.023 38.460 -1.674 0.000 1.208 155 Y HN 0.503 nan 8.280 nan 0.000 0.458 156 R N 1.404 121.631 120.500 -0.455 0.000 2.451 156 R HA 0.340 4.686 4.340 0.010 0.000 0.307 156 R C -0.582 175.631 176.300 -0.146 0.000 0.965 156 R CA -0.215 55.717 56.100 -0.281 0.000 0.865 156 R CB 0.927 31.128 30.300 -0.165 0.000 1.174 156 R HN 0.849 nan 8.270 nan 0.000 0.455 157 S N 2.809 118.496 115.700 -0.022 0.000 3.549 157 S HA -0.211 4.265 4.470 0.010 0.000 0.366 157 S C 0.912 175.598 174.600 0.144 0.000 1.012 157 S CA 1.328 59.604 58.200 0.127 0.000 1.141 157 S CB -1.303 61.947 63.200 0.083 0.000 0.910 157 S HN 1.240 nan 8.310 nan 0.000 0.471 158 G N -2.064 106.851 108.800 0.192 0.000 2.159 158 G HA2 -0.240 3.726 3.960 0.010 0.000 0.256 158 G HA3 -0.240 3.726 3.960 0.010 0.000 0.256 158 G C -0.002 175.043 174.900 0.242 0.000 0.977 158 G CA -0.029 45.257 45.100 0.310 0.000 0.652 158 G HN 1.221 nan 8.290 nan 0.000 0.531 159 V N 0.847 120.812 119.914 0.085 0.000 2.448 159 V HA 0.446 4.572 4.120 0.010 0.000 0.295 159 V C 0.684 176.574 176.094 -0.340 0.000 1.025 159 V CA -1.057 61.221 62.300 -0.036 0.000 0.859 159 V CB 1.815 33.601 31.823 -0.061 0.000 0.988 159 V HN 0.342 nan 8.190 nan 0.000 0.431 160 K N 3.078 123.119 120.400 -0.598 0.000 2.419 160 K HA 0.193 4.519 4.320 0.010 0.000 0.282 160 K C 0.517 176.815 176.600 -0.503 0.000 1.056 160 K CA -0.052 55.652 56.287 -0.972 0.000 1.035 160 K CB 0.957 32.981 32.500 -0.792 0.000 0.921 160 K HN 0.551 nan 8.250 nan 0.000 0.472 161 V N 4.409 124.049 119.914 -0.457 0.000 2.492 161 V HA -0.025 4.101 4.120 0.010 0.000 0.241 161 V C 0.359 176.314 176.094 -0.231 0.000 1.041 161 V CA 0.812 62.953 62.300 -0.265 0.000 1.057 161 V CB 0.589 32.294 31.823 -0.197 0.000 0.711 161 V HN 0.717 nan 8.190 nan 0.000 0.468 162 V N -3.280 116.478 119.914 -0.260 0.000 3.147 162 V HA 0.792 4.918 4.120 0.010 0.000 0.306 162 V C -0.919 174.943 176.094 -0.387 0.000 1.209 162 V CA -0.368 61.739 62.300 -0.322 0.000 1.023 162 V CB 1.752 33.440 31.823 -0.225 0.000 1.059 162 V HN 0.113 nan 8.190 nan 0.000 0.435 163 T N 2.504 116.700 114.554 -0.596 0.000 2.912 163 T HA 0.839 5.195 4.350 0.010 0.000 0.299 163 T C -1.343 172.951 174.700 -0.676 0.000 1.052 163 T CA -0.151 61.698 62.100 -0.419 0.000 0.996 163 T CB 1.509 70.229 68.868 -0.247 0.000 1.070 163 T HN 0.623 nan 8.240 nan 0.000 0.465 164 F N 0.761 120.746 119.950 0.059 0.000 2.574 164 F HA 0.567 5.101 4.527 0.012 0.000 0.313 164 F C -0.306 175.544 175.800 0.083 0.000 1.130 164 F CA -0.895 57.150 58.000 0.075 0.000 0.936 164 F CB 1.551 40.617 39.000 0.111 0.000 1.219 164 F HN 0.504 nan 8.300 nan 0.000 0.445 165 c N 1.644 120.379 118.600 0.225 0.000 2.507 165 c HA 0.933 5.509 4.570 0.010 0.000 0.319 165 c C 0.327 174.492 174.090 0.126 0.000 1.208 165 c CA -0.963 55.472 56.329 0.176 0.000 1.619 165 c CB 1.309 43.945 42.510 0.211 0.000 2.230 165 c HN 1.042 nan 8.230 nan 0.000 0.492 166 G N 0.672 109.547 108.800 0.125 0.000 2.590 166 G HA2 0.645 4.611 3.960 0.010 0.000 0.310 166 G HA3 0.645 4.611 3.960 0.010 0.000 0.310 166 G C -1.398 173.701 174.900 0.332 0.000 1.347 166 G CA -0.209 44.999 45.100 0.179 0.000 0.963 166 G HN 0.885 nan 8.290 nan 0.000 0.494 167 H N 0.422 119.538 119.070 0.077 0.000 2.469 167 H HA 0.700 5.261 4.556 0.009 0.000 0.342 167 H C -0.446 174.907 175.328 0.041 0.000 1.115 167 H CA -0.578 55.469 56.048 -0.002 0.000 1.204 167 H CB 2.557 32.281 29.762 -0.064 0.000 1.492 167 H HN 0.536 nan 8.280 nan 0.000 0.499 168 T N 1.109 115.733 114.554 0.117 0.000 2.821 168 T HA 0.298 4.654 4.350 0.010 0.000 0.306 168 T C -1.419 173.271 174.700 -0.017 0.000 1.313 168 T CA -0.708 61.417 62.100 0.041 0.000 1.012 168 T CB 1.757 70.621 68.868 -0.008 0.000 1.298 168 T HN 0.476 nan 8.240 nan 0.000 0.502 169 S N 1.738 117.424 115.700 -0.024 0.000 2.707 169 S HA 0.547 5.023 4.470 0.010 0.000 0.303 169 S C 0.292 174.874 174.600 -0.031 0.000 1.132 169 S CA -0.162 58.017 58.200 -0.035 0.000 1.046 169 S CB 0.200 63.383 63.200 -0.029 0.000 1.004 169 S HN 0.942 nan 8.310 nan 0.000 0.483 170 K N 0.584 120.965 120.400 -0.033 0.000 8.070 170 K HA -0.194 4.132 4.320 0.010 0.000 0.487 170 K C 0.445 177.027 176.600 -0.030 0.000 0.363 170 K CA 2.138 58.410 56.287 -0.025 0.000 1.957 170 K CB -2.478 30.012 32.500 -0.018 0.000 0.676 170 K HN 0.804 nan 8.250 nan 0.000 0.908 171 T N 0.149 114.682 114.554 -0.036 0.000 2.849 171 T HA 0.361 4.717 4.350 0.010 0.000 0.284 171 T C -0.032 174.620 174.700 -0.079 0.000 1.004 171 T CA -0.506 61.568 62.100 -0.043 0.000 1.021 171 T CB 1.541 70.388 68.868 -0.035 0.000 1.013 171 T HN 0.343 nan 8.240 nan 0.000 0.527 172 N N 0.642 119.293 118.700 -0.082 0.000 2.438 172 N HA 0.348 5.094 4.740 0.010 0.000 0.282 172 N C -0.607 174.803 175.510 -0.167 0.000 1.037 172 N CA -0.565 52.408 53.050 -0.127 0.000 0.942 172 N CB 0.807 39.255 38.487 -0.065 0.000 1.136 172 N HN 0.656 nan 8.380 nan 0.000 0.481 173 Q N 0.968 120.569 119.800 -0.332 0.000 2.587 173 Q HA 0.553 4.899 4.340 0.010 0.000 0.293 173 Q C -1.341 174.550 176.000 -0.181 0.000 1.083 173 Q CA -1.166 54.491 55.803 -0.243 0.000 0.792 173 Q CB 2.197 30.817 28.738 -0.197 0.000 1.484 173 Q HN 0.267 nan 8.270 nan 0.000 0.446 174 V N 1.820 121.755 119.914 0.036 0.000 2.417 174 V HA 0.291 4.417 4.120 0.010 0.000 0.291 174 V C -0.536 175.721 176.094 0.272 0.000 1.024 174 V CA -0.826 61.586 62.300 0.185 0.000 0.861 174 V CB 1.583 33.498 31.823 0.153 0.000 0.985 174 V HN 0.610 nan 8.190 nan 0.000 0.436 175 N N 3.439 122.362 118.700 0.372 0.000 2.422 175 N HA 0.378 5.124 4.740 0.010 0.000 0.266 175 N C -0.412 175.185 175.510 0.145 0.000 1.007 175 N CA -0.018 53.194 53.050 0.269 0.000 0.941 175 N CB 1.704 40.328 38.487 0.228 0.000 1.115 175 N HN 0.827 nan 8.380 nan 0.000 0.492 176 S N 1.672 117.286 115.700 -0.143 0.000 2.600 176 S HA 0.951 5.428 4.470 0.010 0.000 0.300 176 S C -0.038 173.943 174.600 -1.032 0.000 1.087 176 S CA -0.692 57.098 58.200 -0.683 0.000 0.965 176 S CB 1.922 64.805 63.200 -0.528 0.000 1.089 176 S HN 0.645 nan 8.310 nan 0.000 0.496 177 G N -0.928 106.906 108.800 -1.611 0.000 2.623 177 G HA2 0.792 4.758 3.960 0.010 0.000 0.290 177 G HA3 0.792 4.758 3.960 0.010 0.000 0.290 177 G C -0.550 173.910 174.900 -0.733 0.000 1.437 177 G CA -0.311 44.025 45.100 -1.273 0.000 0.798 177 G HN 1.561 nan 8.290 nan 0.000 0.488 178 G N -2.144 106.470 108.800 -0.309 0.000 2.368 178 G HA2 0.720 4.686 3.960 0.010 0.000 0.293 178 G HA3 0.720 4.686 3.960 0.010 0.000 0.293 178 G C -1.953 173.001 174.900 0.090 0.000 1.467 178 G CA 0.300 45.328 45.100 -0.119 0.000 0.804 178 G HN 1.874 nan 8.290 nan 0.000 0.535 179 V N -0.327 119.661 119.914 0.123 0.000 3.177 179 V HA 0.667 4.793 4.120 0.010 0.000 0.287 179 V C -1.516 174.735 176.094 0.261 0.000 1.465 179 V CA -0.859 61.565 62.300 0.207 0.000 1.020 179 V CB 1.995 33.925 31.823 0.178 0.000 1.152 179 V HN 0.867 nan 8.190 nan 0.000 0.448 180 L N 5.346 126.708 121.223 0.232 0.000 2.307 180 L HA 0.712 5.058 4.340 0.010 0.000 0.284 180 L C -0.965 176.021 176.870 0.192 0.000 1.023 180 L CA -0.512 54.450 54.840 0.204 0.000 0.810 180 L CB 1.567 43.706 42.059 0.133 0.000 1.231 180 L HN 0.447 nan 8.230 nan 0.000 0.423 181 L N 3.555 124.918 121.223 0.234 0.000 2.436 181 L HA 0.503 4.850 4.340 0.010 0.000 0.268 181 L C -0.357 176.677 176.870 0.273 0.000 0.974 181 L CA -0.538 54.448 54.840 0.244 0.000 0.826 181 L CB 2.540 44.768 42.059 0.281 0.000 1.291 181 L HN 0.553 nan 8.230 nan 0.000 0.406 182 R N 3.845 124.475 120.500 0.216 0.000 2.220 182 R HA 0.577 4.923 4.340 0.010 0.000 0.340 182 R C -1.305 175.132 176.300 0.229 0.000 1.076 182 R CA -0.330 55.908 56.100 0.229 0.000 0.920 182 R CB 0.340 30.741 30.300 0.169 0.000 1.062 182 R HN 0.569 nan 8.270 nan 0.000 0.469 183 L N 3.783 125.187 121.223 0.303 0.000 2.331 183 L HA 0.415 4.761 4.340 0.010 0.000 0.275 183 L C -0.135 176.868 176.870 0.221 0.000 1.022 183 L CA -1.127 53.860 54.840 0.244 0.000 0.812 183 L CB 1.987 44.196 42.059 0.249 0.000 1.257 183 L HN 0.546 nan 8.230 nan 0.000 0.435 184 Q N 0.404 120.300 119.800 0.159 0.000 2.205 184 Q HA 0.415 4.761 4.340 0.010 0.000 0.249 184 Q C -0.676 175.394 176.000 0.117 0.000 0.948 184 Q CA -0.748 55.134 55.803 0.132 0.000 0.895 184 Q CB 1.846 30.642 28.738 0.097 0.000 1.249 184 Q HN 0.294 nan 8.270 nan 0.000 0.458 185 V N 1.727 121.701 119.914 0.100 0.000 2.720 185 V HA 0.113 4.239 4.120 0.010 0.000 0.307 185 V C 1.412 177.530 176.094 0.040 0.000 1.071 185 V CA 2.107 64.448 62.300 0.068 0.000 1.199 185 V CB -0.012 31.846 31.823 0.057 0.000 0.900 185 V HN 1.038 nan 8.190 nan 0.000 0.494 186 G N 3.273 112.076 108.800 0.005 0.000 2.199 186 G HA2 -0.219 3.747 3.960 0.010 0.000 0.254 186 G HA3 -0.219 3.747 3.960 0.010 0.000 0.254 186 G C 0.099 175.004 174.900 0.007 0.000 0.982 186 G CA 0.224 45.317 45.100 -0.012 0.000 0.632 186 G HN 0.700 nan 8.290 nan 0.000 0.529 187 E N 1.058 121.283 120.200 0.041 0.000 2.360 187 E HA 0.373 4.729 4.350 0.010 0.000 0.269 187 E C 0.106 176.767 176.600 0.101 0.000 1.022 187 E CA 0.111 56.560 56.400 0.082 0.000 0.887 187 E CB 0.630 30.394 29.700 0.106 0.000 0.990 187 E HN 0.567 nan 8.360 nan 0.000 0.426 188 E N 1.352 121.651 120.200 0.165 0.000 2.204 188 E HA 0.414 4.770 4.350 0.010 0.000 0.276 188 E C -1.020 175.766 176.600 0.310 0.000 0.974 188 E CA -0.659 55.901 56.400 0.267 0.000 0.815 188 E CB 2.051 31.964 29.700 0.355 0.000 1.119 188 E HN 0.101 nan 8.360 nan 0.000 0.393 189 V N 3.020 123.153 119.914 0.366 0.000 2.709 189 V HA 0.605 4.732 4.120 0.010 0.000 0.308 189 V C -1.228 175.077 176.094 0.353 0.000 1.062 189 V CA -0.699 61.648 62.300 0.079 0.000 0.901 189 V CB 1.020 32.619 31.823 -0.373 0.000 1.003 189 V HN 0.815 nan 8.190 nan 0.000 0.425 190 W N 4.015 125.353 121.300 0.063 0.000 3.005 190 W HA 0.822 5.487 4.660 0.008 0.000 0.343 190 W C -2.526 173.968 176.519 -0.041 0.000 1.243 190 W CA -1.127 56.268 57.345 0.083 0.000 1.186 190 W CB 0.879 30.372 29.460 0.055 0.000 1.453 190 W HN 0.438 nan 8.180 nan 0.000 0.575 191 L N 2.416 123.708 121.223 0.114 0.000 2.330 191 L HA 0.980 5.327 4.340 0.010 0.000 0.271 191 L C 0.098 177.090 176.870 0.203 0.000 1.013 191 L CA -1.244 53.565 54.840 -0.052 0.000 0.816 191 L CB 1.459 43.318 42.059 -0.334 0.000 1.287 191 L HN 0.802 nan 8.230 nan 0.000 0.435 192 A N 1.060 123.963 122.820 0.138 0.000 2.566 192 A HA 0.857 5.183 4.320 0.010 0.000 0.292 192 A C -0.886 176.748 177.584 0.083 0.000 1.112 192 A CA -0.559 51.573 52.037 0.159 0.000 0.707 192 A CB 1.998 21.135 19.000 0.228 0.000 1.302 192 A HN 0.489 nan 8.150 nan 0.000 0.409 193 V N -0.524 119.437 119.914 0.077 0.000 3.096 193 V HA 0.759 4.885 4.120 0.010 0.000 0.319 193 V C 0.145 176.292 176.094 0.089 0.000 1.103 193 V CA -0.404 61.947 62.300 0.084 0.000 1.016 193 V CB 1.492 33.388 31.823 0.122 0.000 1.090 193 V HN 1.187 nan 8.190 nan 0.000 0.449 194 N N 0.120 118.874 118.700 0.090 0.000 2.929 194 N HA 0.240 4.987 4.740 0.010 0.000 0.301 194 N C 0.635 176.182 175.510 0.061 0.000 1.344 194 N CA 0.268 53.347 53.050 0.048 0.000 0.726 194 N CB -0.508 37.979 38.487 0.001 0.000 1.192 194 N HN 0.594 nan 8.380 nan 0.000 0.444 195 D N -1.352 119.035 120.400 -0.022 0.000 2.269 195 D HA -0.047 4.599 4.640 0.010 0.000 0.208 195 D C -0.236 176.211 176.300 0.245 0.000 0.963 195 D CA 0.814 54.832 54.000 0.031 0.000 0.864 195 D CB -0.032 40.695 40.800 -0.121 0.000 0.936 195 D HN 0.433 nan 8.370 nan 0.000 0.505 196 Y N 0.809 121.178 120.300 0.115 0.000 2.477 196 Y HA 0.112 4.668 4.550 0.010 0.000 0.349 196 Y C 0.346 176.267 175.900 0.036 0.000 0.977 196 Y CA -0.989 57.120 58.100 0.015 0.000 1.214 196 Y CB 0.270 38.709 38.460 -0.035 0.000 1.124 196 Y HN -0.030 nan 8.280 nan 0.000 0.521 197 Y N -0.335 120.035 120.300 0.116 0.000 2.707 197 Y HA 0.269 4.825 4.550 0.010 0.000 0.249 197 Y C -0.228 175.681 175.900 0.015 0.000 1.166 197 Y CA -1.070 57.055 58.100 0.042 0.000 1.184 197 Y CB 0.116 38.590 38.460 0.023 0.000 1.240 197 Y HN 0.346 nan 8.280 nan 0.000 0.547 198 D N 2.493 122.676 120.400 -0.362 0.000 2.343 198 D HA 0.157 4.803 4.640 0.010 0.000 0.255 198 D C -0.033 176.246 176.300 -0.035 0.000 1.187 198 D CA 0.237 54.083 54.000 -0.256 0.000 0.875 198 D CB 0.867 41.509 40.800 -0.263 0.000 1.136 198 D HN 0.529 nan 8.370 nan 0.000 0.469 199 M N 3.818 123.423 119.600 0.008 0.000 3.004 199 M HA 0.137 4.623 4.480 0.010 0.000 0.365 199 M C -0.685 175.641 176.300 0.043 0.000 1.317 199 M CA -0.439 54.892 55.300 0.053 0.000 0.821 199 M CB 1.439 34.054 32.600 0.024 0.000 1.387 199 M HN 0.007 nan 8.290 nan 0.000 0.501 200 V N 1.231 121.160 119.914 0.024 0.000 2.304 200 V HA 0.437 4.564 4.120 0.010 0.000 0.262 200 V C 0.839 176.966 176.094 0.056 0.000 1.061 200 V CA -0.593 61.710 62.300 0.005 0.000 0.872 200 V CB 0.362 32.141 31.823 -0.075 0.000 1.077 200 V HN 0.569 nan 8.190 nan 0.000 0.480 201 G N 4.372 113.224 108.800 0.088 0.000 2.507 201 G HA2 0.581 4.547 3.960 0.010 0.000 0.271 201 G HA3 0.581 4.547 3.960 0.010 0.000 0.271 201 G C 0.002 174.953 174.900 0.086 0.000 1.189 201 G CA -0.696 44.450 45.100 0.077 0.000 0.859 201 G HN 0.842 nan 8.290 nan 0.000 0.542 202 I N -1.301 119.300 120.570 0.051 0.000 3.138 202 I HA 0.254 4.430 4.170 0.010 0.000 0.288 202 I C 0.362 176.503 176.117 0.040 0.000 1.148 202 I CA -0.840 60.488 61.300 0.046 0.000 1.315 202 I CB 0.431 38.443 38.000 0.020 0.000 1.426 202 I HN 0.399 nan 8.210 nan 0.000 0.615 203 Q N 2.095 121.908 119.800 0.021 0.000 2.308 203 Q HA 0.155 4.501 4.340 0.010 0.000 0.313 203 Q C 1.022 177.031 176.000 0.016 0.000 1.075 203 Q CA 1.191 57.000 55.803 0.010 0.000 0.995 203 Q CB 0.331 29.066 28.738 -0.006 0.000 1.107 203 Q HN 1.122 nan 8.270 nan 0.000 0.380 204 G N 1.809 110.623 108.800 0.022 0.000 2.175 204 G HA2 -0.251 3.715 3.960 0.010 0.000 0.244 204 G HA3 -0.251 3.715 3.960 0.010 0.000 0.244 204 G C 0.114 175.032 174.900 0.031 0.000 0.982 204 G CA 0.086 45.200 45.100 0.023 0.000 0.641 204 G HN 0.550 nan 8.290 nan 0.000 0.527 205 S N 0.958 116.683 115.700 0.042 0.000 2.659 205 S HA 0.601 5.078 4.470 0.010 0.000 0.312 205 S C -0.764 173.884 174.600 0.079 0.000 1.114 205 S CA -0.646 57.585 58.200 0.053 0.000 1.063 205 S CB 1.033 64.258 63.200 0.041 0.000 0.996 205 S HN 0.304 nan 8.310 nan 0.000 0.478 206 D N 1.836 122.293 120.400 0.095 0.000 2.506 206 D HA 0.533 5.179 4.640 0.010 0.000 0.254 206 D C -0.714 175.691 176.300 0.175 0.000 1.089 206 D CA -0.520 53.555 54.000 0.124 0.000 1.050 206 D CB 1.840 42.710 40.800 0.117 0.000 1.221 206 D HN 0.394 nan 8.370 nan 0.000 0.589 207 S N 0.048 115.878 115.700 0.216 0.000 2.532 207 S HA 0.541 5.017 4.470 0.010 0.000 0.299 207 S C -0.916 173.958 174.600 0.457 0.000 1.105 207 S CA -0.666 57.727 58.200 0.322 0.000 1.018 207 S CB 2.019 65.376 63.200 0.262 0.000 1.021 207 S HN 0.262 nan 8.310 nan 0.000 0.483 208 V N 4.311 124.519 119.914 0.491 0.000 2.841 208 V HA 0.783 4.909 4.120 0.010 0.000 0.310 208 V C -2.039 174.246 176.094 0.318 0.000 1.090 208 V CA -0.703 61.828 62.300 0.385 0.000 0.930 208 V CB 1.946 33.924 31.823 0.258 0.000 1.014 208 V HN 0.798 nan 8.190 nan 0.000 0.425 209 F N 4.734 124.554 119.950 -0.217 0.000 2.536 209 F HA 0.819 5.350 4.527 0.007 0.000 0.322 209 F C -0.339 175.370 175.800 -0.153 0.000 1.144 209 F CA -0.633 57.168 58.000 -0.333 0.000 0.924 209 F CB 1.993 40.359 39.000 -1.057 0.000 1.181 209 F HN 0.441 nan 8.300 nan 0.000 0.438 210 S N 2.704 118.190 115.700 -0.357 0.000 2.568 210 S HA 0.972 5.448 4.470 0.010 0.000 0.293 210 S C -0.442 173.425 174.600 -1.220 0.000 1.089 210 S CA -0.630 57.099 58.200 -0.785 0.000 0.945 210 S CB 1.972 64.988 63.200 -0.306 0.000 1.077 210 S HN 1.058 nan 8.310 nan 0.000 0.485 211 G N 1.080 108.812 108.800 -1.780 0.000 2.718 211 G HA2 0.762 4.728 3.960 0.010 0.000 0.295 211 G HA3 0.762 4.728 3.960 0.010 0.000 0.295 211 G C -1.737 172.630 174.900 -0.888 0.000 1.421 211 G CA -0.758 43.455 45.100 -1.478 0.000 0.902 211 G HN 0.642 nan 8.290 nan 0.000 0.501 212 F N -0.423 119.178 119.950 -0.582 0.000 2.665 212 F HA 0.645 5.177 4.527 0.008 0.000 0.308 212 F C -1.081 174.492 175.800 -0.379 0.000 1.112 212 F CA -1.585 56.230 58.000 -0.309 0.000 0.972 212 F CB 1.526 40.374 39.000 -0.255 0.000 1.295 212 F HN 0.510 nan 8.300 nan 0.000 0.440 213 L N 3.543 124.604 121.223 -0.270 0.000 2.418 213 L HA 0.355 4.701 4.340 0.010 0.000 0.274 213 L C -0.354 176.293 176.870 -0.371 0.000 1.135 213 L CA 0.293 54.679 54.840 -0.757 0.000 0.870 213 L CB 0.607 42.305 42.059 -0.601 0.000 1.154 213 L HN 0.927 nan 8.230 nan 0.000 0.462 214 L N 4.616 125.529 121.223 -0.516 0.000 2.269 214 L HA 0.224 4.570 4.340 0.010 0.000 0.200 214 L C -0.254 176.187 176.870 -0.716 0.000 1.069 214 L CA 0.334 54.774 54.840 -0.667 0.000 0.804 214 L CB -0.022 41.429 42.059 -1.012 0.000 0.987 214 L HN 0.448 nan 8.230 nan 0.000 0.468 215 F N 0.087 119.974 119.950 -0.105 0.000 2.513 215 F HA 0.419 4.953 4.527 0.012 0.000 0.358 215 F C -2.360 173.411 175.800 -0.047 0.000 1.118 215 F CA -3.493 54.474 58.000 -0.056 0.000 1.037 215 F CB 0.010 38.992 39.000 -0.030 0.000 1.276 215 F HN -0.309 nan 8.300 nan 0.000 0.446 216 P HA 0.052 nan 4.420 nan 0.000 0.261 216 P C -0.599 176.775 177.300 0.122 0.000 1.173 216 P CA 0.620 63.782 63.100 0.103 0.000 0.760 216 P CB 0.600 32.358 31.700 0.098 0.000 0.783 217 D N 0.000 120.474 120.400 0.123 0.000 6.856 217 D HA 0.000 4.646 4.640 0.010 0.000 0.175 217 D CA 0.000 54.065 54.000 0.108 0.000 0.868 217 D CB 0.000 40.864 40.800 0.106 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683