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 2wo9_1_C DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDFHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYGD PKEN 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 105 M HA 0.000 nan 4.480 nan 0.000 0.227 105 M C 0.000 176.261 176.300 -0.065 0.000 1.140 105 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 105 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 106 G N 3.158 111.915 108.800 -0.073 0.000 2.651 106 G HA2 0.581 4.541 3.960 0.000 0.000 0.260 106 G HA3 0.581 4.541 3.960 0.000 0.000 0.260 106 G C -2.498 172.347 174.900 -0.091 0.000 1.216 106 G CA -0.650 44.401 45.100 -0.081 0.000 0.913 106 G HN 0.455 nan 8.290 nan 0.000 0.535 107 P HA 0.286 nan 4.420 nan 0.000 0.269 107 P C -0.213 177.021 177.300 -0.111 0.000 1.209 107 P CA -0.068 62.964 63.100 -0.114 0.000 0.776 107 P CB 1.205 32.819 31.700 -0.143 0.000 0.876 108 V N -1.908 117.948 119.914 -0.096 0.000 3.130 108 V HA 0.528 4.649 4.120 0.000 0.000 0.310 108 V C -0.729 175.405 176.094 0.067 0.000 1.158 108 V CA -1.421 60.876 62.300 -0.003 0.000 1.029 108 V CB 1.254 33.000 31.823 -0.129 0.000 1.057 108 V HN 0.420 nan 8.190 nan 0.000 0.436 109 W N 1.175 122.668 121.300 0.321 0.000 2.193 109 W HA 0.470 5.130 4.660 0.000 0.000 0.338 109 W C 1.396 178.054 176.519 0.232 0.000 1.310 109 W CA 0.008 57.504 57.345 0.251 0.000 1.243 109 W CB 0.412 30.007 29.460 0.225 0.000 1.165 109 W HN 0.566 nan 8.180 nan 0.000 0.566 110 R N 1.925 122.635 120.500 0.350 0.000 2.427 110 R HA 0.107 4.447 4.340 0.000 0.000 0.262 110 R C -0.106 176.285 176.300 0.152 0.000 0.943 110 R CA -0.033 56.185 56.100 0.196 0.000 1.081 110 R CB -0.041 30.316 30.300 0.096 0.000 1.166 110 R HN 0.398 nan 8.270 nan 0.000 0.534 111 K N -1.810 118.725 120.400 0.225 0.000 2.509 111 K HA 0.315 4.636 4.320 0.000 0.000 0.266 111 K C -0.443 176.254 176.600 0.162 0.000 0.987 111 K CA -0.890 55.460 56.287 0.105 0.000 0.868 111 K CB 1.300 33.883 32.500 0.138 0.000 1.421 111 K HN -0.051 nan 8.250 nan 0.000 0.444 112 H N -0.855 118.250 119.070 0.058 0.000 2.654 112 H HA 0.136 4.692 4.556 0.000 0.000 0.264 112 H C -0.441 174.667 175.328 -0.368 0.000 0.954 112 H CA -0.186 55.778 56.048 -0.140 0.000 1.199 112 H CB 0.397 30.087 29.762 -0.121 0.000 1.446 112 H HN 0.347 nan 8.280 nan 0.000 0.516 113 Y N 1.527 121.777 120.300 -0.083 0.000 2.454 113 Y HA 0.304 4.854 4.550 0.001 0.000 0.345 113 Y C -0.349 175.434 175.900 -0.195 0.000 0.970 113 Y CA -0.413 57.592 58.100 -0.159 0.000 1.204 113 Y CB 0.556 38.964 38.460 -0.088 0.000 1.122 113 Y HN -0.008 nan 8.280 nan 0.000 0.514 114 I N 3.397 123.818 120.570 -0.250 0.000 2.465 114 I HA 0.348 4.519 4.170 0.000 0.000 0.291 114 I C -0.189 175.859 176.117 -0.115 0.000 1.014 114 I CA -0.763 60.380 61.300 -0.262 0.000 1.093 114 I CB 2.169 39.855 38.000 -0.523 0.000 1.267 114 I HN 0.493 nan 8.210 nan 0.000 0.431 115 T N 2.548 117.063 114.554 -0.065 0.000 2.902 115 T HA 0.662 5.012 4.350 0.000 0.000 0.283 115 T C -0.754 173.950 174.700 0.006 0.000 1.009 115 T CA -0.583 61.487 62.100 -0.049 0.000 1.051 115 T CB 1.472 70.315 68.868 -0.042 0.000 0.999 115 T HN 0.489 nan 8.240 nan 0.000 0.474 116 Y N -0.218 119.994 120.300 -0.146 0.000 2.545 116 Y HA 0.820 5.371 4.550 0.001 0.000 0.348 116 Y C -0.572 175.316 175.900 -0.020 0.000 1.002 116 Y CA -1.583 56.456 58.100 -0.102 0.000 1.039 116 Y CB 1.785 40.086 38.460 -0.264 0.000 1.271 116 Y HN 0.946 nan 8.280 nan 0.000 0.467 117 R N 3.489 124.090 120.500 0.168 0.000 2.621 117 R HA 0.596 4.936 4.340 0.000 0.000 0.284 117 R C -1.852 174.554 176.300 0.176 0.000 0.998 117 R CA -0.787 55.368 56.100 0.092 0.000 0.895 117 R CB 1.513 31.853 30.300 0.068 0.000 1.195 117 R HN 0.975 nan 8.270 nan 0.000 0.450 118 I N 4.766 125.414 120.570 0.130 0.000 2.294 118 I HA 0.015 4.185 4.170 0.000 0.000 0.295 118 I C 1.132 177.264 176.117 0.026 0.000 1.098 118 I CA -0.247 61.072 61.300 0.032 0.000 1.277 118 I CB 1.033 38.953 38.000 -0.133 0.000 1.434 118 I HN 0.771 nan 8.210 nan 0.000 0.498 119 N N 5.775 124.510 118.700 0.058 0.000 2.036 119 N HA -0.178 4.563 4.740 0.000 0.000 0.195 119 N C 0.259 175.836 175.510 0.112 0.000 1.037 119 N CA 1.595 54.700 53.050 0.092 0.000 0.855 119 N CB 0.248 38.794 38.487 0.098 0.000 1.033 119 N HN 0.795 nan 8.380 nan 0.000 0.423 120 N N -2.626 116.132 118.700 0.097 0.000 2.934 120 N HA 0.103 4.843 4.740 0.000 0.000 0.253 120 N C -1.878 173.704 175.510 0.120 0.000 1.466 120 N CA -0.575 52.584 53.050 0.182 0.000 0.858 120 N CB 0.584 39.179 38.487 0.180 0.000 1.459 120 N HN -0.016 nan 8.380 nan 0.000 0.532 121 Y N -0.437 119.906 120.300 0.072 0.000 2.409 121 Y HA 0.376 4.926 4.550 0.000 0.000 0.343 121 Y C 0.805 176.498 175.900 -0.345 0.000 0.973 121 Y CA -0.589 57.443 58.100 -0.113 0.000 1.064 121 Y CB 2.081 40.492 38.460 -0.081 0.000 1.207 121 Y HN 0.592 nan 8.280 nan 0.000 0.452 122 T N 5.150 119.228 114.554 -0.793 0.000 2.916 122 T HA 0.086 4.436 4.350 0.000 0.000 0.303 122 T C -1.376 173.187 174.700 -0.228 0.000 1.025 122 T CA -1.301 60.423 62.100 -0.625 0.000 1.142 122 T CB 0.603 68.883 68.868 -0.980 0.000 0.947 122 T HN 0.527 nan 8.240 nan 0.000 0.544 123 P HA 0.057 nan 4.420 nan 0.000 0.237 123 P C 0.480 177.772 177.300 -0.012 0.000 1.178 123 P CA 0.440 63.523 63.100 -0.027 0.000 0.766 123 P CB 0.262 31.971 31.700 0.015 0.000 0.876 124 D N -0.367 120.010 120.400 -0.038 0.000 2.264 124 D HA 0.020 4.660 4.640 0.000 0.000 0.208 124 D C 1.086 177.330 176.300 -0.094 0.000 0.966 124 D CA 1.156 55.122 54.000 -0.057 0.000 0.864 124 D CB -0.005 40.670 40.800 -0.208 0.000 0.933 124 D HN 0.311 nan 8.370 nan 0.000 0.499 125 M N -0.051 119.498 119.600 -0.084 0.000 2.575 125 M HA 0.194 4.674 4.480 0.000 0.000 0.284 125 M C -0.647 175.634 176.300 -0.032 0.000 1.253 125 M CA -1.143 54.125 55.300 -0.054 0.000 0.861 125 M CB 2.464 35.031 32.600 -0.056 0.000 1.733 125 M HN -0.258 nan 8.290 nan 0.000 0.462 126 N N 0.580 119.271 118.700 -0.016 0.000 2.399 126 N HA 0.244 4.984 4.740 0.000 0.000 0.250 126 N C 0.165 175.669 175.510 -0.011 0.000 1.272 126 N CA -0.152 52.884 53.050 -0.025 0.000 0.928 126 N CB 0.681 39.152 38.487 -0.026 0.000 1.158 126 N HN 0.593 nan 8.380 nan 0.000 0.463 127 R N -0.244 120.211 120.500 -0.074 0.000 2.083 127 R HA -0.172 4.168 4.340 0.000 0.000 0.237 127 R C 1.714 178.048 176.300 0.057 0.000 1.137 127 R CA 1.708 57.740 56.100 -0.114 0.000 0.951 127 R CB -0.360 29.684 30.300 -0.427 0.000 0.851 127 R HN 0.828 nan 8.270 nan 0.000 0.434 128 E N 0.763 120.975 120.200 0.020 0.000 2.118 128 E HA -0.219 4.132 4.350 0.000 0.000 0.195 128 E C 1.010 177.675 176.600 0.108 0.000 0.992 128 E CA 1.572 58.009 56.400 0.062 0.000 0.804 128 E CB 0.091 29.800 29.700 0.015 0.000 0.741 128 E HN 0.254 nan 8.360 nan 0.000 0.458 129 D N -0.048 120.398 120.400 0.076 0.000 2.144 129 D HA -0.115 4.525 4.640 0.000 0.000 0.200 129 D C 2.073 178.455 176.300 0.137 0.000 0.978 129 D CA 0.765 54.820 54.000 0.092 0.000 0.833 129 D CB -0.172 40.651 40.800 0.037 0.000 0.961 129 D HN 0.095 nan 8.370 nan 0.000 0.470 130 V N 1.579 121.574 119.914 0.135 0.000 2.261 130 V HA -0.233 3.887 4.120 0.000 0.000 0.246 130 V C 1.892 178.087 176.094 0.167 0.000 1.047 130 V CA 1.801 64.181 62.300 0.133 0.000 1.015 130 V CB -0.436 31.507 31.823 0.201 0.000 0.642 130 V HN 0.063 nan 8.190 nan 0.000 0.446 131 D N -1.070 119.487 120.400 0.261 0.000 2.116 131 D HA -0.229 4.411 4.640 0.000 0.000 0.193 131 D C 1.934 178.367 176.300 0.222 0.000 0.998 131 D CA 1.776 55.932 54.000 0.259 0.000 0.836 131 D CB -0.373 40.585 40.800 0.264 0.000 0.951 131 D HN 0.583 nan 8.370 nan 0.000 0.449 132 Y N 1.276 121.626 120.300 0.083 0.000 2.181 132 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 132 Y C 2.254 178.172 175.900 0.030 0.000 1.146 132 Y CA 1.680 59.807 58.100 0.046 0.000 1.164 132 Y CB -0.384 38.080 38.460 0.006 0.000 0.982 132 Y HN -0.045 nan 8.280 nan 0.000 0.515 133 A N 0.399 123.263 122.820 0.073 0.000 1.902 133 A HA -0.165 4.155 4.320 0.000 0.000 0.217 133 A C 2.147 179.722 177.584 -0.015 0.000 1.181 133 A CA 1.934 53.986 52.037 0.025 0.000 0.623 133 A CB -0.890 18.151 19.000 0.067 0.000 0.818 133 A HN 0.481 nan 8.150 nan 0.000 0.443 134 I N -0.544 119.996 120.570 -0.050 0.000 2.202 134 I HA -0.165 4.005 4.170 0.000 0.000 0.242 134 I C 2.543 178.628 176.117 -0.052 0.000 1.091 134 I CA 1.661 62.888 61.300 -0.121 0.000 1.368 134 I CB -1.301 36.655 38.000 -0.073 0.000 1.058 134 I HN 0.448 nan 8.210 nan 0.000 0.410 135 R N 1.266 121.801 120.500 0.059 0.000 2.083 135 R HA -0.189 4.151 4.340 0.000 0.000 0.237 135 R C 2.269 178.576 176.300 0.012 0.000 1.137 135 R CA 1.499 57.672 56.100 0.123 0.000 0.951 135 R CB 0.046 30.423 30.300 0.128 0.000 0.851 135 R HN 0.172 nan 8.270 nan 0.000 0.434 136 K N 0.126 120.431 120.400 -0.158 0.000 2.097 136 K HA -0.057 4.263 4.320 0.000 0.000 0.205 136 K C 1.995 178.641 176.600 0.078 0.000 1.050 136 K CA 1.245 57.437 56.287 -0.159 0.000 0.938 136 K CB -0.341 31.845 32.500 -0.523 0.000 0.718 136 K HN 0.288 nan 8.250 nan 0.000 0.442 137 A N 0.760 123.607 122.820 0.044 0.000 1.902 137 A HA -0.135 4.185 4.320 0.000 0.000 0.217 137 A C 2.084 179.501 177.584 -0.279 0.000 1.181 137 A CA 1.254 53.152 52.037 -0.232 0.000 0.623 137 A CB -0.725 18.012 19.000 -0.438 0.000 0.818 137 A HN 0.171 nan 8.150 nan 0.000 0.443 138 F N -0.078 119.724 119.950 -0.246 0.000 2.171 138 F HA -0.182 4.345 4.527 0.001 0.000 0.300 138 F C 2.612 178.370 175.800 -0.070 0.000 1.090 138 F CA 1.783 59.560 58.000 -0.371 0.000 1.293 138 F CB -0.488 38.139 39.000 -0.622 0.000 1.013 138 F HN 0.353 nan 8.300 nan 0.000 0.486 139 Q N 0.270 120.163 119.800 0.155 0.000 2.181 139 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 139 Q C 2.230 178.282 176.000 0.087 0.000 0.980 139 Q CA 1.554 57.444 55.803 0.144 0.000 0.862 139 Q CB -0.159 28.625 28.738 0.077 0.000 0.905 139 Q HN 0.291 nan 8.270 nan 0.000 0.429 140 V N -0.254 119.648 119.914 -0.020 0.000 2.332 140 V HA -0.278 3.843 4.120 0.000 0.000 0.248 140 V C 1.575 177.555 176.094 -0.190 0.000 1.055 140 V CA 2.123 64.332 62.300 -0.152 0.000 1.038 140 V CB -0.619 30.976 31.823 -0.381 0.000 0.651 140 V HN 0.522 nan 8.190 nan 0.000 0.450 141 W N 0.298 121.638 121.300 0.066 0.000 2.453 141 W HA -0.099 4.561 4.660 0.000 0.000 0.289 141 W C 2.854 179.468 176.519 0.159 0.000 1.215 141 W CA 1.001 58.404 57.345 0.097 0.000 1.297 141 W CB -0.573 28.924 29.460 0.062 0.000 1.113 141 W HN 0.307 nan 8.180 nan 0.000 0.551 142 S N 0.161 116.122 115.700 0.436 0.000 2.423 142 S HA -0.170 4.301 4.470 0.000 0.000 0.231 142 S C 1.555 176.222 174.600 0.111 0.000 1.014 142 S CA 1.179 59.525 58.200 0.242 0.000 0.965 142 S CB -0.669 62.670 63.200 0.233 0.000 0.785 142 S HN 0.197 nan 8.310 nan 0.000 0.495 143 N N 1.857 120.622 118.700 0.108 0.000 2.272 143 N HA -0.058 4.682 4.740 0.000 0.000 0.185 143 N C 1.487 177.025 175.510 0.048 0.000 1.014 143 N CA 1.595 54.678 53.050 0.056 0.000 0.870 143 N CB -0.280 38.229 38.487 0.036 0.000 0.975 143 N HN 0.680 nan 8.380 nan 0.000 0.433 144 V N -3.366 116.594 119.914 0.077 0.000 3.276 144 V HA 0.387 4.508 4.120 0.000 0.000 0.319 144 V C 0.360 176.507 176.094 0.088 0.000 1.427 144 V CA 0.025 62.371 62.300 0.077 0.000 1.102 144 V CB -0.090 31.784 31.823 0.085 0.000 1.020 144 V HN 0.176 nan 8.190 nan 0.000 0.456 145 T N -3.376 111.214 114.554 0.059 0.000 2.812 145 T HA 0.597 4.947 4.350 0.000 0.000 0.294 145 T C -2.744 171.893 174.700 -0.105 0.000 1.159 145 T CA -1.022 61.080 62.100 0.004 0.000 1.008 145 T CB 1.754 70.625 68.868 0.005 0.000 1.289 145 T HN -0.010 nan 8.240 nan 0.000 0.514 146 P HA 0.277 nan 4.420 nan 0.000 0.253 146 P C 0.066 177.076 177.300 -0.483 0.000 1.260 146 P CA -0.198 62.710 63.100 -0.321 0.000 0.800 146 P CB -0.076 31.398 31.700 -0.375 0.000 1.162 147 L N 0.587 121.511 121.223 -0.499 0.000 2.397 147 L HA 0.250 4.590 4.340 0.000 0.000 0.271 147 L C 0.909 177.324 176.870 -0.759 0.000 1.148 147 L CA -0.011 54.414 54.840 -0.691 0.000 0.825 147 L CB 0.348 41.943 42.059 -0.774 0.000 1.117 147 L HN -0.206 nan 8.230 nan 0.000 0.456 148 K N 3.415 123.243 120.400 -0.953 0.000 2.324 148 K HA 0.555 4.875 4.320 0.000 0.000 0.253 148 K C -1.192 174.889 176.600 -0.864 0.000 0.932 148 K CA -0.476 55.345 56.287 -0.776 0.000 0.799 148 K CB 2.208 34.253 32.500 -0.759 0.000 1.154 148 K HN 0.189 nan 8.250 nan 0.000 0.425 149 F N 0.620 120.471 119.950 -0.165 0.000 2.495 149 F HA 0.357 4.885 4.527 0.001 0.000 0.327 149 F C 0.570 176.322 175.800 -0.080 0.000 1.103 149 F CA -0.693 57.197 58.000 -0.183 0.000 0.949 149 F CB 2.049 40.859 39.000 -0.318 0.000 1.142 149 F HN 0.402 nan 8.300 nan 0.000 0.457 150 S N 1.840 117.568 115.700 0.048 0.000 2.536 150 S HA 0.526 4.996 4.470 0.000 0.000 0.287 150 S C -1.084 173.279 174.600 -0.394 0.000 1.101 150 S CA -1.141 57.016 58.200 -0.072 0.000 0.950 150 S CB 1.962 65.137 63.200 -0.042 0.000 1.056 150 S HN 0.664 nan 8.310 nan 0.000 0.481 151 K N 2.872 122.941 120.400 -0.551 0.000 2.258 151 K HA 0.514 4.835 4.320 0.000 0.000 0.284 151 K C -0.284 176.082 176.600 -0.390 0.000 1.051 151 K CA -0.735 55.030 56.287 -0.871 0.000 0.923 151 K CB 0.249 32.349 32.500 -0.666 0.000 1.046 151 K HN 0.807 nan 8.250 nan 0.000 0.474 152 I N 1.058 121.431 120.570 -0.329 0.000 2.693 152 I HA 0.408 4.578 4.170 0.000 0.000 0.303 152 I C -0.332 175.733 176.117 -0.087 0.000 1.025 152 I CA -0.952 60.259 61.300 -0.148 0.000 1.086 152 I CB 2.034 39.976 38.000 -0.096 0.000 1.268 152 I HN 0.509 nan 8.210 nan 0.000 0.440 153 N N 1.543 120.222 118.700 -0.035 0.000 2.197 153 N HA 0.122 4.863 4.740 0.000 0.000 0.201 153 N C -0.218 175.304 175.510 0.020 0.000 1.148 153 N CA 0.439 53.493 53.050 0.007 0.000 0.883 153 N CB 0.886 39.383 38.487 0.017 0.000 1.012 153 N HN 0.907 nan 8.380 nan 0.000 0.507 154 T N -3.080 111.479 114.554 0.009 0.000 2.883 154 T HA 0.734 5.084 4.350 0.000 0.000 0.301 154 T C 0.278 174.987 174.700 0.014 0.000 1.158 154 T CA -0.307 61.803 62.100 0.017 0.000 1.007 154 T CB 2.503 71.379 68.868 0.014 0.000 1.186 154 T HN 0.240 nan 8.240 nan 0.000 0.499 155 G N 1.146 109.959 108.800 0.022 0.000 2.757 155 G HA2 -0.001 3.960 3.960 0.000 0.000 0.638 155 G HA3 -0.001 3.960 3.960 0.000 0.000 0.638 155 G C -0.381 174.539 174.900 0.033 0.000 1.344 155 G CA -0.375 44.739 45.100 0.023 0.000 0.855 155 G HN 1.174 nan 8.290 nan 0.000 0.537 156 M N 1.274 120.896 119.600 0.038 0.000 2.146 156 M HA 0.575 5.055 4.480 0.000 0.000 0.352 156 M C 0.743 177.078 176.300 0.060 0.000 1.343 156 M CA -0.015 55.316 55.300 0.053 0.000 1.115 156 M CB 0.274 32.906 32.600 0.053 0.000 1.657 156 M HN 1.496 nan 8.290 nan 0.000 0.471 157 A N 4.235 127.100 122.820 0.075 0.000 2.279 157 A HA 0.296 4.616 4.320 0.000 0.000 0.303 157 A C 0.515 178.179 177.584 0.134 0.000 1.108 157 A CA -0.637 51.450 52.037 0.084 0.000 0.830 157 A CB 0.488 19.538 19.000 0.084 0.000 1.106 157 A HN 0.903 nan 8.150 nan 0.000 0.493 158 D N 0.058 120.546 120.400 0.145 0.000 2.117 158 D HA -0.013 4.627 4.640 0.000 0.000 0.198 158 D C 0.214 176.725 176.300 0.352 0.000 0.982 158 D CA 1.654 55.806 54.000 0.255 0.000 0.828 158 D CB 0.051 40.933 40.800 0.137 0.000 0.967 158 D HN 0.493 nan 8.370 nan 0.000 0.464 159 I N 1.230 121.957 120.570 0.261 0.000 2.418 159 I HA 0.168 4.339 4.170 0.000 0.000 0.287 159 I C -0.858 175.430 176.117 0.284 0.000 1.008 159 I CA -0.903 60.587 61.300 0.316 0.000 1.104 159 I CB 2.492 40.687 38.000 0.325 0.000 1.264 159 I HN -0.195 nan 8.210 nan 0.000 0.438 160 L N 8.222 129.608 121.223 0.273 0.000 2.282 160 L HA 0.512 4.852 4.340 0.000 0.000 0.288 160 L C -0.601 176.439 176.870 0.284 0.000 1.033 160 L CA -0.322 54.669 54.840 0.251 0.000 0.807 160 L CB 1.587 43.780 42.059 0.223 0.000 1.209 160 L HN 0.274 nan 8.230 nan 0.000 0.423 161 V N 6.111 126.171 119.914 0.242 0.000 2.370 161 V HA 0.575 4.695 4.120 0.000 0.000 0.279 161 V C -0.389 175.767 176.094 0.103 0.000 1.029 161 V CA -0.514 61.905 62.300 0.199 0.000 0.870 161 V CB 1.599 33.497 31.823 0.125 0.000 0.984 161 V HN 0.537 nan 8.190 nan 0.000 0.451 162 V N 5.326 125.308 119.914 0.115 0.000 2.709 162 V HA 0.534 4.655 4.120 0.000 0.000 0.308 162 V C -0.872 175.146 176.094 -0.126 0.000 1.062 162 V CA -0.694 61.619 62.300 0.022 0.000 0.901 162 V CB 2.074 33.880 31.823 -0.029 0.000 1.003 162 V HN 0.645 nan 8.190 nan 0.000 0.425 163 F N 2.844 122.817 119.950 0.040 0.000 2.415 163 F HA 0.815 5.342 4.527 0.000 0.000 0.348 163 F C 0.523 176.338 175.800 0.024 0.000 1.119 163 F CA -0.185 57.838 58.000 0.039 0.000 1.069 163 F CB 1.757 40.741 39.000 -0.028 0.000 1.124 163 F HN 0.632 nan 8.300 nan 0.000 0.472 164 A N 4.286 127.203 122.820 0.161 0.000 2.572 164 A HA 0.893 5.213 4.320 0.000 0.000 0.295 164 A C -1.027 176.651 177.584 0.156 0.000 1.072 164 A CA -1.047 51.015 52.037 0.042 0.000 0.691 164 A CB 1.808 20.580 19.000 -0.380 0.000 1.291 164 A HN 0.844 nan 8.150 nan 0.000 0.404 165 R N 0.917 121.512 120.500 0.159 0.000 2.854 165 R HA 0.832 5.172 4.340 0.000 0.000 0.271 165 R C 0.605 177.062 176.300 0.262 0.000 0.996 165 R CA -0.078 56.155 56.100 0.223 0.000 0.961 165 R CB 1.023 31.414 30.300 0.151 0.000 1.182 165 R HN 2.359 nan 8.270 nan 0.000 0.479 166 G N 0.883 109.857 108.800 0.291 0.000 2.574 166 G HA2 -0.238 3.723 3.960 0.000 0.000 0.282 166 G HA3 -0.238 3.723 3.960 0.000 0.000 0.282 166 G C -0.134 174.942 174.900 0.293 0.000 1.257 166 G CA 0.029 45.270 45.100 0.236 0.000 0.956 166 G HN 1.083 nan 8.290 nan 0.000 0.560 167 A N 0.960 123.880 122.820 0.167 0.000 2.409 167 A HA 0.597 4.917 4.320 0.000 0.000 0.262 167 A C 0.750 178.441 177.584 0.180 0.000 1.113 167 A CA 0.963 53.056 52.037 0.093 0.000 0.790 167 A CB -0.064 18.941 19.000 0.008 0.000 1.046 167 A HN 1.902 nan 8.150 nan 0.000 0.496 168 H N 1.572 120.650 119.070 0.014 0.000 3.043 168 H HA 0.363 4.919 4.556 0.000 0.000 0.244 168 H C 0.662 176.007 175.328 0.027 0.000 1.199 168 H CA 0.217 56.281 56.048 0.027 0.000 0.956 168 H CB -0.429 29.354 29.762 0.035 0.000 2.305 168 H HN 1.590 nan 8.280 nan 0.000 0.665 169 G N 1.580 110.309 108.800 -0.118 0.000 2.157 169 G HA2 -0.280 3.680 3.960 0.000 0.000 0.239 169 G HA3 -0.280 3.680 3.960 0.000 0.000 0.239 169 G C -0.234 174.612 174.900 -0.090 0.000 0.982 169 G CA 0.442 45.499 45.100 -0.071 0.000 0.650 169 G HN 0.756 nan 8.290 nan 0.000 0.527 170 D N -0.761 119.531 120.400 -0.180 0.000 2.726 170 D HA 0.563 5.204 4.640 0.000 0.000 0.241 170 D C 1.589 177.892 176.300 0.006 0.000 1.150 170 D CA -0.456 53.522 54.000 -0.036 0.000 1.089 170 D CB -0.565 40.302 40.800 0.112 0.000 1.260 170 D HN 0.482 nan 8.370 nan 0.000 0.637 171 F N -1.300 118.612 119.950 -0.062 0.000 2.293 171 F HA 0.116 4.644 4.527 0.000 0.000 0.300 171 F C 0.837 176.650 175.800 0.022 0.000 1.086 171 F CA 0.625 58.616 58.000 -0.016 0.000 1.375 171 F CB -0.095 38.922 39.000 0.028 0.000 1.045 171 F HN 0.217 nan 8.300 nan 0.000 0.516 172 H N 0.494 118.958 119.070 -1.009 0.000 3.083 172 H HA 0.526 5.082 4.556 0.000 0.000 0.339 172 H C -0.885 174.127 175.328 -0.526 0.000 1.020 172 H CA -0.759 54.742 56.048 -0.911 0.000 1.360 172 H CB 1.865 30.734 29.762 -1.487 0.000 1.811 172 H HN 0.220 nan 8.280 nan 0.000 0.493 173 A N 4.097 126.657 122.820 -0.434 0.000 2.445 173 A HA 0.290 4.610 4.320 0.000 0.000 0.242 173 A C -0.328 177.304 177.584 0.079 0.000 1.075 173 A CA -0.045 51.905 52.037 -0.145 0.000 0.777 173 A CB -0.064 18.864 19.000 -0.120 0.000 1.013 173 A HN 0.407 nan 8.150 nan 0.000 0.493 174 F N 0.439 120.555 119.950 0.276 0.000 2.440 174 F HA 0.242 4.769 4.527 0.000 0.000 0.323 174 F C 1.272 177.143 175.800 0.118 0.000 1.192 174 F CA 0.249 58.364 58.000 0.191 0.000 1.252 174 F CB 0.751 39.823 39.000 0.121 0.000 1.214 174 F HN 0.672 nan 8.300 nan 0.000 0.578 175 D N -0.857 119.747 120.400 0.341 0.000 2.538 175 D HA 0.374 5.014 4.640 0.000 0.000 0.231 175 D C 0.657 177.024 176.300 0.111 0.000 1.229 175 D CA 0.253 54.365 54.000 0.187 0.000 0.828 175 D CB -0.033 40.874 40.800 0.179 0.000 1.035 175 D HN 0.767 nan 8.370 nan 0.000 0.495 176 G N 0.787 109.647 108.800 0.100 0.000 2.725 176 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 176 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 176 G C -0.516 174.383 174.900 -0.002 0.000 1.357 176 G CA -0.550 44.577 45.100 0.045 0.000 0.866 176 G HN 0.481 nan 8.290 nan 0.000 0.548 177 K N 0.699 121.084 120.400 -0.024 0.000 2.448 177 K HA 0.477 4.798 4.320 0.000 0.000 0.278 177 K C 1.241 177.805 176.600 -0.060 0.000 1.009 177 K CA 1.447 57.696 56.287 -0.064 0.000 0.995 177 K CB -0.087 32.373 32.500 -0.066 0.000 0.917 177 K HN 2.524 nan 8.250 nan 0.000 0.481 178 G N 2.277 111.020 108.800 -0.095 0.000 2.681 178 G HA2 0.016 3.977 3.960 0.000 0.000 0.220 178 G HA3 0.016 3.977 3.960 0.000 0.000 0.220 178 G C 0.516 175.392 174.900 -0.040 0.000 1.353 178 G CA -0.403 44.653 45.100 -0.073 0.000 0.872 178 G HN 1.380 nan 8.290 nan 0.000 0.557 179 G N -0.715 108.076 108.800 -0.014 0.000 2.591 179 G HA2 -0.094 3.866 3.960 0.000 0.000 0.298 179 G HA3 -0.094 3.866 3.960 0.000 0.000 0.298 179 G C 0.572 175.483 174.900 0.020 0.000 1.195 179 G CA 0.718 45.828 45.100 0.016 0.000 0.989 179 G HN 1.785 nan 8.290 nan 0.000 0.551 180 I N 2.459 123.068 120.570 0.065 0.000 2.556 180 I HA 0.196 4.366 4.170 0.000 0.000 0.284 180 I C 1.730 177.852 176.117 0.008 0.000 1.114 180 I CA 0.345 61.701 61.300 0.093 0.000 1.418 180 I CB 0.804 38.937 38.000 0.222 0.000 1.394 180 I HN 0.463 nan 8.210 nan 0.000 0.552 181 L N 5.099 126.312 121.223 -0.017 0.000 2.515 181 L HA 0.391 4.731 4.340 0.000 0.000 0.223 181 L C 0.685 177.520 176.870 -0.059 0.000 1.079 181 L CA 0.195 54.992 54.840 -0.071 0.000 0.857 181 L CB -0.005 42.035 42.059 -0.033 0.000 1.050 181 L HN 0.755 nan 8.230 nan 0.000 0.476 182 A N -0.492 122.307 122.820 -0.036 0.000 2.583 182 A HA 0.588 4.908 4.320 0.000 0.000 0.292 182 A C -1.448 176.196 177.584 0.101 0.000 1.045 182 A CA -0.623 51.350 52.037 -0.106 0.000 0.672 182 A CB 0.908 19.722 19.000 -0.309 0.000 1.283 182 A HN 0.322 nan 8.150 nan 0.000 0.419 183 H N -0.820 118.354 119.070 0.174 0.000 3.008 183 H HA 0.912 5.468 4.556 0.000 0.000 0.354 183 H C -0.608 174.545 175.328 -0.292 0.000 1.252 183 H CA -0.745 55.285 56.048 -0.031 0.000 1.117 183 H CB 1.854 31.629 29.762 0.022 0.000 1.857 183 H HN 1.676 nan 8.280 nan 0.000 0.547 184 A N 1.206 123.830 122.820 -0.325 0.000 2.609 184 A HA 0.619 4.939 4.320 0.000 0.000 0.291 184 A C -2.092 175.024 177.584 -0.781 0.000 1.096 184 A CA -0.804 50.978 52.037 -0.426 0.000 0.684 184 A CB 1.629 20.554 19.000 -0.124 0.000 1.282 184 A HN 0.450 nan 8.150 nan 0.000 0.412 185 F N 0.626 120.472 119.950 -0.173 0.000 2.495 185 F HA 0.596 5.123 4.527 0.001 0.000 0.327 185 F C 1.134 176.852 175.800 -0.138 0.000 1.103 185 F CA -0.174 57.697 58.000 -0.216 0.000 0.949 185 F CB 2.128 40.991 39.000 -0.227 0.000 1.142 185 F HN 0.808 nan 8.300 nan 0.000 0.457 186 G N 2.047 110.825 108.800 -0.037 0.000 2.634 186 G HA2 0.416 4.376 3.960 0.000 0.000 0.255 186 G HA3 0.416 4.376 3.960 0.000 0.000 0.255 186 G C -2.657 172.160 174.900 -0.138 0.000 1.205 186 G CA -1.326 43.734 45.100 -0.067 0.000 0.884 186 G HN 0.323 nan 8.290 nan 0.000 0.549 187 P HA 0.360 nan 4.420 nan 0.000 0.267 187 P C 0.507 177.547 177.300 -0.434 0.000 1.200 187 P CA 0.746 63.447 63.100 -0.665 0.000 0.772 187 P CB 1.121 32.254 31.700 -0.946 0.000 0.855 188 G N 0.845 109.378 108.800 -0.444 0.000 2.350 188 G HA2 0.236 4.197 3.960 0.000 0.000 0.282 188 G HA3 0.236 4.197 3.960 0.000 0.000 0.282 188 G C -0.689 174.093 174.900 -0.197 0.000 1.314 188 G CA -0.168 44.775 45.100 -0.262 0.000 0.915 188 G HN 0.650 nan 8.290 nan 0.000 0.499 189 S N -0.135 115.484 115.700 -0.136 0.000 2.584 189 S HA 0.573 5.043 4.470 0.000 0.000 0.270 189 S C 1.735 176.277 174.600 -0.097 0.000 1.346 189 S CA 1.117 59.259 58.200 -0.097 0.000 1.018 189 S CB 0.892 64.045 63.200 -0.078 0.000 0.899 189 S HN 2.822 nan 8.310 nan 0.000 0.542 190 G N 1.871 110.630 108.800 -0.067 0.000 2.672 190 G HA2 -0.369 3.591 3.960 0.000 0.000 0.332 190 G HA3 -0.369 3.591 3.960 0.000 0.000 0.332 190 G C 0.752 175.605 174.900 -0.077 0.000 1.213 190 G CA 0.585 45.645 45.100 -0.067 0.000 0.980 190 G HN 1.177 nan 8.290 nan 0.000 0.548 191 I N 3.485 123.959 120.570 -0.159 0.000 2.916 191 I HA 0.161 4.331 4.170 0.000 0.000 0.267 191 I C 1.971 177.977 176.117 -0.186 0.000 1.263 191 I CA 0.862 62.016 61.300 -0.244 0.000 1.471 191 I CB -0.816 36.832 38.000 -0.586 0.000 1.089 191 I HN 0.631 nan 8.210 nan 0.000 0.468 192 G N 0.230 108.950 108.800 -0.134 0.000 2.265 192 G HA2 0.286 4.246 3.960 0.000 0.000 0.240 192 G HA3 0.286 4.246 3.960 0.000 0.000 0.240 192 G C 1.010 175.923 174.900 0.022 0.000 1.270 192 G CA 0.279 45.332 45.100 -0.079 0.000 0.901 192 G HN 0.625 nan 8.290 nan 0.000 0.507 193 G N 2.221 111.101 108.800 0.133 0.000 2.241 193 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 193 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 193 G C 0.256 175.365 174.900 0.348 0.000 0.998 193 G CA 0.327 45.652 45.100 0.374 0.000 0.621 193 G HN 0.790 nan 8.290 nan 0.000 0.519 194 D N 1.053 121.623 120.400 0.284 0.000 2.362 194 D HA 0.606 5.246 4.640 0.000 0.000 0.242 194 D C 0.499 176.929 176.300 0.217 0.000 1.132 194 D CA 1.113 55.276 54.000 0.271 0.000 0.907 194 D CB 1.362 42.301 40.800 0.231 0.000 1.195 194 D HN 0.927 nan 8.370 nan 0.000 0.429 195 A N 2.031 124.968 122.820 0.195 0.000 2.353 195 A HA 0.461 4.781 4.320 0.000 0.000 0.299 195 A C -1.078 176.596 177.584 0.149 0.000 1.089 195 A CA -0.637 51.426 52.037 0.044 0.000 0.736 195 A CB 0.585 19.590 19.000 0.010 0.000 1.195 195 A HN 0.658 nan 8.150 nan 0.000 0.447 196 H N 0.938 119.976 119.070 -0.052 0.000 2.469 196 H HA 0.568 5.124 4.556 0.000 0.000 0.342 196 H C -1.469 173.648 175.328 -0.351 0.000 1.115 196 H CA -0.514 55.536 56.048 0.003 0.000 1.204 196 H CB 1.845 31.799 29.762 0.320 0.000 1.492 196 H HN 0.591 nan 8.280 nan 0.000 0.499 197 F N 0.983 120.844 119.950 -0.148 0.000 2.482 197 F HA 0.090 4.618 4.527 0.000 0.000 0.331 197 F C 0.375 176.040 175.800 -0.225 0.000 1.115 197 F CA -0.989 56.813 58.000 -0.329 0.000 0.955 197 F CB 1.318 39.719 39.000 -0.999 0.000 1.136 197 F HN 0.514 nan 8.300 nan 0.000 0.452 198 D N 2.583 122.753 120.400 -0.383 0.000 2.382 198 D HA -0.029 4.612 4.640 0.000 0.000 0.259 198 D C 1.010 177.424 176.300 0.190 0.000 1.224 198 D CA 0.375 53.977 54.000 -0.664 0.000 0.894 198 D CB 0.996 41.150 40.800 -1.077 0.000 1.127 198 D HN 0.593 nan 8.370 nan 0.000 0.487 199 E N 2.466 122.805 120.200 0.231 0.000 2.338 199 E HA -0.126 4.224 4.350 0.000 0.000 0.197 199 E C 0.703 177.407 176.600 0.173 0.000 1.007 199 E CA 0.814 57.424 56.400 0.350 0.000 0.849 199 E CB 0.160 30.016 29.700 0.260 0.000 0.774 199 E HN 0.418 nan 8.360 nan 0.000 0.506 200 D N 0.624 121.061 120.400 0.063 0.000 2.350 200 D HA -0.070 4.570 4.640 0.000 0.000 0.216 200 D C 0.070 176.319 176.300 -0.084 0.000 0.968 200 D CA 0.554 54.556 54.000 0.004 0.000 0.894 200 D CB 0.058 40.861 40.800 0.005 0.000 0.909 200 D HN 0.231 nan 8.370 nan 0.000 0.520 201 E N -0.117 119.963 120.200 -0.201 0.000 2.345 201 E HA 0.166 4.516 4.350 0.000 0.000 0.259 201 E C -0.383 175.913 176.600 -0.506 0.000 1.117 201 E CA -0.644 55.469 56.400 -0.478 0.000 0.913 201 E CB 0.708 29.819 29.700 -0.981 0.000 1.057 201 E HN -0.051 nan 8.360 nan 0.000 0.432 202 F N 1.500 121.067 119.950 -0.638 0.000 2.308 202 F HA 0.284 4.811 4.527 0.000 0.000 0.370 202 F C -1.012 174.512 175.800 -0.460 0.000 1.100 202 F CA -1.188 56.560 58.000 -0.420 0.000 1.108 202 F CB 0.308 39.170 39.000 -0.230 0.000 1.293 202 F HN 0.299 nan 8.300 nan 0.000 0.478 203 W N 5.219 126.230 121.300 -0.482 0.000 2.287 203 W HA 0.467 5.127 4.660 0.001 0.000 0.313 203 W C 0.161 176.364 176.519 -0.526 0.000 1.267 203 W CA -0.358 56.768 57.345 -0.365 0.000 1.201 203 W CB 1.248 30.584 29.460 -0.207 0.000 1.196 203 W HN 0.582 nan 8.180 nan 0.000 0.536 204 T N -2.254 112.267 114.554 -0.055 0.000 2.906 204 T HA 0.336 4.686 4.350 0.000 0.000 0.295 204 T C 0.855 175.582 174.700 0.044 0.000 1.075 204 T CA -0.332 61.725 62.100 -0.072 0.000 1.005 204 T CB 1.530 70.373 68.868 -0.041 0.000 1.136 204 T HN 0.457 nan 8.240 nan 0.000 0.498 205 T N -1.843 112.723 114.554 0.020 0.000 2.985 205 T HA 0.071 4.421 4.350 0.000 0.000 0.266 205 T C 0.859 175.397 174.700 -0.269 0.000 1.076 205 T CA 0.705 62.760 62.100 -0.075 0.000 1.135 205 T CB -0.452 68.381 68.868 -0.059 0.000 0.890 205 T HN 0.760 nan 8.240 nan 0.000 0.480 206 H N 0.917 120.060 119.070 0.121 0.000 4.162 206 H HA 0.428 4.984 4.556 0.000 0.000 0.374 206 H C 1.198 176.515 175.328 -0.019 0.000 1.389 206 H CA 0.278 56.410 56.048 0.140 0.000 1.108 206 H CB 0.352 30.157 29.762 0.072 0.000 0.909 206 H HN 0.319 nan 8.280 nan 0.000 0.731 207 S N 0.179 115.759 115.700 -0.200 0.000 2.614 207 S HA 0.127 4.597 4.470 0.000 0.000 0.230 207 S C 1.386 175.904 174.600 -0.137 0.000 0.952 207 S CA 0.141 58.044 58.200 -0.495 0.000 0.949 207 S CB -0.429 62.123 63.200 -1.081 0.000 0.786 207 S HN 0.643 nan 8.310 nan 0.000 0.478 208 G N 0.183 108.986 108.800 0.005 0.000 3.155 208 G HA2 0.517 4.477 3.960 0.000 0.000 0.213 208 G HA3 0.517 4.477 3.960 0.000 0.000 0.213 208 G C 0.647 175.660 174.900 0.189 0.000 1.196 208 G CA 0.131 45.286 45.100 0.092 0.000 0.846 208 G HN 0.880 nan 8.290 nan 0.000 0.516 209 G N -0.893 107.973 108.800 0.110 0.000 2.570 209 G HA2 0.259 4.220 3.960 0.000 0.000 0.072 209 G HA3 0.259 4.220 3.960 0.000 0.000 0.072 209 G C -0.872 173.992 174.900 -0.061 0.000 1.030 209 G CA 0.003 45.167 45.100 0.105 0.000 1.277 209 G HN 0.234 nan 8.290 nan 0.000 0.559 210 T N 2.349 116.772 114.554 -0.218 0.000 2.772 210 T HA 0.446 4.796 4.350 0.000 0.000 0.288 210 T C -0.126 174.596 174.700 0.037 0.000 0.994 210 T CA -0.487 61.396 62.100 -0.362 0.000 0.951 210 T CB 1.101 69.491 68.868 -0.797 0.000 0.933 210 T HN 0.494 nan 8.240 nan 0.000 0.447 211 N N 3.289 122.179 118.700 0.316 0.000 2.452 211 N HA -0.006 4.734 4.740 0.000 0.000 0.266 211 N C 0.938 176.719 175.510 0.451 0.000 1.209 211 N CA -0.314 52.996 53.050 0.433 0.000 0.929 211 N CB 0.732 39.582 38.487 0.605 0.000 1.063 211 N HN 0.432 nan 8.380 nan 0.000 0.472 212 L N 6.843 128.288 121.223 0.370 0.000 2.027 212 L HA -0.050 4.290 4.340 0.000 0.000 0.206 212 L C 1.936 178.855 176.870 0.082 0.000 1.074 212 L CA 1.614 56.578 54.840 0.206 0.000 0.745 212 L CB -1.058 41.014 42.059 0.021 0.000 0.898 212 L HN 0.673 nan 8.230 nan 0.000 0.433 213 F N 0.008 119.935 119.950 -0.039 0.000 2.065 213 F HA -0.285 4.242 4.527 0.000 0.000 0.298 213 F C 2.040 177.752 175.800 -0.146 0.000 1.112 213 F CA 2.188 60.100 58.000 -0.147 0.000 1.212 213 F CB -0.533 38.351 39.000 -0.192 0.000 0.975 213 F HN 0.089 nan 8.300 nan 0.000 0.476 214 L N -0.526 120.555 121.223 -0.237 0.000 2.046 214 L HA -0.219 4.121 4.340 0.000 0.000 0.208 214 L C 2.378 179.202 176.870 -0.075 0.000 1.077 214 L CA 1.817 56.462 54.840 -0.324 0.000 0.747 214 L CB -1.221 40.823 42.059 -0.026 0.000 0.896 214 L HN 0.180 nan 8.230 nan 0.000 0.432 215 T N -0.122 114.539 114.554 0.178 0.000 2.777 215 T HA -0.130 4.220 4.350 0.000 0.000 0.266 215 T C 2.025 176.870 174.700 0.241 0.000 1.040 215 T CA 1.247 63.528 62.100 0.302 0.000 1.141 215 T CB -0.209 68.963 68.868 0.507 0.000 0.868 215 T HN 0.432 nan 8.240 nan 0.000 0.444 216 A N 1.061 123.959 122.820 0.130 0.000 1.933 216 A HA -0.044 4.276 4.320 0.000 0.000 0.218 216 A C 2.571 180.065 177.584 -0.151 0.000 1.175 216 A CA 1.247 53.309 52.037 0.042 0.000 0.628 216 A CB -1.031 17.847 19.000 -0.203 0.000 0.814 216 A HN 0.350 nan 8.150 nan 0.000 0.444 217 V N -0.448 119.270 119.914 -0.328 0.000 2.287 217 V HA -0.330 3.790 4.120 0.000 0.000 0.248 217 V C 2.449 178.627 176.094 0.140 0.000 1.053 217 V CA 2.614 64.779 62.300 -0.225 0.000 1.027 217 V CB -1.034 30.429 31.823 -0.600 0.000 0.646 217 V HN 0.860 nan 8.190 nan 0.000 0.447 218 H N 0.258 119.333 119.070 0.009 0.000 2.293 218 H HA -0.148 4.408 4.556 0.000 0.000 0.300 218 H C 2.362 177.660 175.328 -0.050 0.000 1.082 218 H CA 2.038 58.110 56.048 0.040 0.000 1.308 218 H CB 0.103 29.909 29.762 0.072 0.000 1.375 218 H HN 0.334 nan 8.280 nan 0.000 0.495 219 E N 0.359 120.613 120.200 0.089 0.000 2.106 219 E HA -0.128 4.223 4.350 0.000 0.000 0.192 219 E C 2.550 179.086 176.600 -0.107 0.000 0.984 219 E CA 1.056 57.458 56.400 0.003 0.000 0.806 219 E CB -0.204 29.415 29.700 -0.135 0.000 0.750 219 E HN 0.615 nan 8.360 nan 0.000 0.458 220 I N 0.923 121.396 120.570 -0.161 0.000 2.361 220 I HA -0.178 3.992 4.170 0.000 0.000 0.251 220 I C 2.446 178.299 176.117 -0.439 0.000 1.133 220 I CA 1.113 62.232 61.300 -0.301 0.000 1.413 220 I CB -0.533 37.157 38.000 -0.517 0.000 1.073 220 I HN 0.108 nan 8.210 nan 0.000 0.424 221 G N 0.357 108.870 108.800 -0.478 0.000 2.476 221 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 221 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 221 G C 1.527 176.142 174.900 -0.475 0.000 1.164 221 G CA 0.891 45.547 45.100 -0.741 0.000 0.768 221 G HN 0.362 nan 8.290 nan 0.000 0.560 222 H N 0.689 119.577 119.070 -0.302 0.000 2.353 222 H HA 0.001 4.558 4.556 0.000 0.000 0.300 222 H C 3.060 178.304 175.328 -0.140 0.000 1.090 222 H CA 1.377 57.283 56.048 -0.236 0.000 1.327 222 H CB -0.483 29.137 29.762 -0.236 0.000 1.383 222 H HN 0.292 nan 8.280 nan 0.000 0.508 223 S N 0.620 116.338 115.700 0.030 0.000 2.400 223 S HA -0.084 4.386 4.470 0.000 0.000 0.232 223 S C 2.228 177.014 174.600 0.311 0.000 1.025 223 S CA 0.717 59.010 58.200 0.154 0.000 0.993 223 S CB -0.197 63.103 63.200 0.167 0.000 0.808 223 S HN 0.294 nan 8.310 nan 0.000 0.478 224 L N 0.225 121.531 121.223 0.138 0.000 2.554 224 L HA 0.214 4.554 4.340 0.000 0.000 0.226 224 L C 1.688 178.712 176.870 0.258 0.000 1.137 224 L CA 0.483 55.486 54.840 0.271 0.000 0.863 224 L CB -0.321 41.693 42.059 -0.076 0.000 0.985 224 L HN 0.523 nan 8.230 nan 0.000 0.451 225 G N -0.023 108.824 108.800 0.078 0.000 2.168 225 G HA2 -0.203 3.758 3.960 0.000 0.000 0.197 225 G HA3 -0.203 3.758 3.960 0.000 0.000 0.197 225 G C 0.103 174.980 174.900 -0.038 0.000 0.997 225 G CA -0.559 44.549 45.100 0.014 0.000 0.658 225 G HN 0.135 nan 8.290 nan 0.000 0.513 226 L N 0.974 122.144 121.223 -0.089 0.000 2.371 226 L HA 0.621 4.962 4.340 0.000 0.000 0.272 226 L C 1.403 178.225 176.870 -0.081 0.000 1.124 226 L CA 0.069 54.836 54.840 -0.122 0.000 0.816 226 L CB 1.082 43.004 42.059 -0.229 0.000 1.129 226 L HN 0.226 nan 8.230 nan 0.000 0.448 227 G N 0.274 109.028 108.800 -0.077 0.000 2.671 227 G HA2 0.366 4.326 3.960 0.000 0.000 0.275 227 G HA3 0.366 4.326 3.960 0.000 0.000 0.275 227 G C -0.727 174.115 174.900 -0.096 0.000 1.368 227 G CA -0.572 44.472 45.100 -0.094 0.000 1.044 227 G HN 0.634 nan 8.290 nan 0.000 0.543 228 H N -1.278 117.838 119.070 0.078 0.000 2.607 228 H HA 0.466 5.022 4.556 0.001 0.000 0.367 228 H C 0.208 175.564 175.328 0.047 0.000 1.181 228 H CA 0.236 56.318 56.048 0.057 0.000 1.402 228 H CB 1.383 31.175 29.762 0.049 0.000 1.474 228 H HN 0.408 nan 8.280 nan 0.000 0.596 229 S N -0.107 115.739 115.700 0.243 0.000 2.568 229 S HA 0.174 4.645 4.470 0.000 0.000 0.302 229 S C 0.804 175.557 174.600 0.255 0.000 1.082 229 S CA -0.397 57.927 58.200 0.206 0.000 1.009 229 S CB 1.052 64.381 63.200 0.214 0.000 1.069 229 S HN 0.727 nan 8.310 nan 0.000 0.500 230 S N 1.717 117.558 115.700 0.234 0.000 2.556 230 S HA 0.140 4.610 4.470 0.000 0.000 0.216 230 S C 0.184 174.994 174.600 0.351 0.000 0.970 230 S CA -0.212 58.175 58.200 0.311 0.000 0.912 230 S CB -0.199 63.109 63.200 0.180 0.000 0.790 230 S HN 0.716 nan 8.310 nan 0.000 0.504 231 D N 3.360 123.906 120.400 0.245 0.000 2.358 231 D HA 0.240 4.881 4.640 0.000 0.000 0.258 231 D C -1.916 174.346 176.300 -0.063 0.000 1.223 231 D CA -1.999 52.053 54.000 0.086 0.000 0.886 231 D CB 1.627 42.465 40.800 0.062 0.000 1.120 231 D HN 0.072 nan 8.370 nan 0.000 0.482 232 P HA 0.004 nan 4.420 nan 0.000 0.233 232 P C 0.698 177.753 177.300 -0.408 0.000 1.167 232 P CA 0.729 63.368 63.100 -0.767 0.000 0.770 232 P CB 0.335 31.667 31.700 -0.614 0.000 0.837 233 K N -0.727 119.551 120.400 -0.204 0.000 2.400 233 K HA 0.216 4.536 4.320 0.000 0.000 0.194 233 K C 0.860 177.415 176.600 -0.075 0.000 1.033 233 K CA -0.130 56.076 56.287 -0.134 0.000 1.021 233 K CB 0.089 32.525 32.500 -0.106 0.000 0.808 233 K HN 0.063 nan 8.250 nan 0.000 0.505 234 A N 0.990 123.803 122.820 -0.012 0.000 2.354 234 A HA 0.137 4.457 4.320 0.000 0.000 0.269 234 A C 1.323 178.995 177.584 0.146 0.000 1.109 234 A CA -0.357 51.726 52.037 0.076 0.000 0.800 234 A CB 0.536 19.620 19.000 0.140 0.000 1.045 234 A HN 0.093 nan 8.150 nan 0.000 0.489 235 V N 0.380 120.388 119.914 0.157 0.000 2.759 235 V HA -0.123 3.997 4.120 0.000 0.000 0.256 235 V C 1.314 177.624 176.094 0.360 0.000 1.080 235 V CA 1.468 63.907 62.300 0.232 0.000 1.101 235 V CB -0.779 31.171 31.823 0.212 0.000 0.698 235 V HN 0.715 nan 8.190 nan 0.000 0.477 236 M N -0.238 119.533 119.600 0.285 0.000 2.628 236 M HA 0.327 4.808 4.480 0.000 0.000 0.232 236 M C 0.621 177.159 176.300 0.395 0.000 1.128 236 M CA -0.875 54.567 55.300 0.236 0.000 1.040 236 M CB -1.252 31.394 32.600 0.076 0.000 1.608 236 M HN 0.460 nan 8.290 nan 0.000 0.507 237 F N 3.184 123.254 119.950 0.200 0.000 2.602 237 F HA 0.076 4.603 4.527 0.000 0.000 0.367 237 F C -1.385 174.443 175.800 0.046 0.000 1.126 237 F CA -1.317 56.743 58.000 0.100 0.000 1.321 237 F CB 0.550 39.576 39.000 0.044 0.000 1.094 237 F HN 0.010 nan 8.300 nan 0.000 0.594 238 P HA 0.002 nan 4.420 nan 0.000 0.233 238 P C -0.529 176.544 177.300 -0.379 0.000 1.167 238 P CA 0.977 63.637 63.100 -0.734 0.000 0.770 238 P CB 0.114 31.263 31.700 -0.919 0.000 0.837 239 T N -0.177 114.267 114.554 -0.182 0.000 2.807 239 T HA 0.241 4.592 4.350 0.000 0.000 0.279 239 T C -0.835 173.946 174.700 0.134 0.000 0.993 239 T CA -0.481 61.633 62.100 0.023 0.000 0.970 239 T CB 0.627 69.551 68.868 0.094 0.000 0.950 239 T HN -0.090 nan 8.240 nan 0.000 0.441 240 Y N 4.355 124.649 120.300 -0.009 0.000 2.610 240 Y HA 0.327 4.877 4.550 0.000 0.000 0.332 240 Y C 0.384 176.330 175.900 0.078 0.000 1.201 240 Y CA 0.104 58.219 58.100 0.025 0.000 1.465 240 Y CB 0.337 38.806 38.460 0.015 0.000 1.283 240 Y HN 0.631 nan 8.280 nan 0.000 0.563 241 K N 5.465 125.456 120.400 -0.682 0.000 2.542 241 K HA 0.298 4.619 4.320 0.000 0.000 0.259 241 K C -2.245 173.944 176.600 -0.684 0.000 0.932 241 K CA -1.043 54.959 56.287 -0.475 0.000 0.820 241 K CB 1.194 33.602 32.500 -0.154 0.000 1.345 241 K HN 0.611 nan 8.250 nan 0.000 0.432 242 Y N 2.605 122.646 120.300 -0.431 0.000 2.304 242 Y HA 0.432 4.982 4.550 0.000 0.000 0.328 242 Y C -0.571 175.288 175.900 -0.067 0.000 1.123 242 Y CA -0.089 57.887 58.100 -0.208 0.000 1.218 242 Y CB 1.227 39.710 38.460 0.038 0.000 1.207 242 Y HN 0.518 nan 8.280 nan 0.000 0.495 243 V N 2.523 121.956 119.914 -0.801 0.000 2.962 243 V HA 0.403 4.523 4.120 0.000 0.000 0.313 243 V C -0.631 175.030 176.094 -0.722 0.000 1.099 243 V CA -1.274 60.722 62.300 -0.506 0.000 0.971 243 V CB 1.789 33.510 31.823 -0.169 0.000 1.028 243 V HN 0.738 nan 8.190 nan 0.000 0.430 244 D N 2.332 122.586 120.400 -0.243 0.000 2.502 244 D HA 0.064 4.704 4.640 0.000 0.000 0.249 244 D C 1.281 177.586 176.300 0.009 0.000 1.188 244 D CA 0.066 54.048 54.000 -0.030 0.000 0.890 244 D CB 0.845 41.686 40.800 0.068 0.000 1.140 244 D HN 0.499 nan 8.370 nan 0.000 0.505 245 I N 3.491 124.097 120.570 0.059 0.000 2.493 245 I HA -0.201 3.969 4.170 0.000 0.000 0.254 245 I C 1.937 178.081 176.117 0.045 0.000 1.160 245 I CA 0.680 62.006 61.300 0.043 0.000 1.445 245 I CB -0.973 37.004 38.000 -0.038 0.000 1.086 245 I HN 0.394 nan 8.210 nan 0.000 0.433 246 N N 1.090 119.840 118.700 0.083 0.000 2.331 246 N HA -0.124 4.617 4.740 0.000 0.000 0.180 246 N C 1.576 177.124 175.510 0.064 0.000 1.019 246 N CA 1.648 54.738 53.050 0.066 0.000 0.881 246 N CB 0.054 38.589 38.487 0.080 0.000 0.972 246 N HN 0.479 nan 8.380 nan 0.000 0.435 247 T N -3.410 111.189 114.554 0.074 0.000 3.092 247 T HA 0.176 4.526 4.350 0.000 0.000 0.258 247 T C 0.485 175.212 174.700 0.045 0.000 1.031 247 T CA -0.669 61.457 62.100 0.044 0.000 0.925 247 T CB -0.786 68.093 68.868 0.019 0.000 1.036 247 T HN 0.068 nan 8.240 nan 0.000 0.544 248 F N 4.464 124.398 119.950 -0.027 0.000 2.629 248 F HA 0.274 4.801 4.527 0.000 0.000 0.377 248 F C 0.645 176.431 175.800 -0.023 0.000 1.101 248 F CA -0.283 57.710 58.000 -0.010 0.000 1.301 248 F CB 0.540 39.596 39.000 0.094 0.000 1.062 248 F HN 0.284 nan 8.300 nan 0.000 0.583 249 R N 6.570 126.402 120.500 -1.113 0.000 2.584 249 R HA 0.461 4.801 4.340 0.000 0.000 0.276 249 R C -1.859 173.800 176.300 -1.068 0.000 1.046 249 R CA -1.103 54.514 56.100 -0.804 0.000 0.906 249 R CB 0.823 30.893 30.300 -0.383 0.000 1.215 249 R HN 0.711 nan 8.270 nan 0.000 0.449 250 L N 2.421 123.231 121.223 -0.688 0.000 2.483 250 L HA 0.078 4.418 4.340 0.000 0.000 0.276 250 L C 0.979 177.666 176.870 -0.304 0.000 1.213 250 L CA 0.086 54.652 54.840 -0.458 0.000 0.843 250 L CB 0.906 42.783 42.059 -0.303 0.000 1.107 250 L HN 0.909 nan 8.230 nan 0.000 0.487 251 S N 1.688 117.267 115.700 -0.201 0.000 2.614 251 S HA 0.286 4.756 4.470 0.000 0.000 0.265 251 S C 1.002 175.562 174.600 -0.066 0.000 1.303 251 S CA -0.240 57.887 58.200 -0.122 0.000 1.000 251 S CB 1.544 64.700 63.200 -0.072 0.000 0.935 251 S HN 0.693 nan 8.310 nan 0.000 0.551 252 A N 0.675 123.466 122.820 -0.047 0.000 1.972 252 A HA -0.080 4.240 4.320 0.000 0.000 0.219 252 A C 1.755 179.347 177.584 0.013 0.000 1.169 252 A CA 1.884 53.910 52.037 -0.018 0.000 0.635 252 A CB -1.323 17.666 19.000 -0.018 0.000 0.810 252 A HN 1.006 nan 8.150 nan 0.000 0.446 253 D N -0.088 120.322 120.400 0.018 0.000 2.117 253 D HA -0.160 4.481 4.640 0.000 0.000 0.197 253 D C 1.349 177.698 176.300 0.081 0.000 0.987 253 D CA 1.595 55.623 54.000 0.046 0.000 0.829 253 D CB -0.079 40.751 40.800 0.050 0.000 0.961 253 D HN 0.409 nan 8.370 nan 0.000 0.460 254 D N -0.159 120.297 120.400 0.093 0.000 2.117 254 D HA -0.111 4.530 4.640 0.000 0.000 0.198 254 D C 2.327 178.757 176.300 0.218 0.000 0.982 254 D CA 0.648 54.759 54.000 0.184 0.000 0.828 254 D CB -0.144 40.753 40.800 0.161 0.000 0.967 254 D HN 0.390 nan 8.370 nan 0.000 0.464 255 I N 0.917 121.561 120.570 0.122 0.000 2.179 255 I HA -0.238 3.933 4.170 0.000 0.000 0.242 255 I C 2.583 178.771 176.117 0.119 0.000 1.088 255 I CA 1.053 62.426 61.300 0.122 0.000 1.357 255 I CB -0.168 37.863 38.000 0.051 0.000 1.051 255 I HN -0.114 nan 8.210 nan 0.000 0.409 256 R N 0.624 121.174 120.500 0.083 0.000 2.120 256 R HA -0.095 4.246 4.340 0.000 0.000 0.234 256 R C 2.406 178.752 176.300 0.076 0.000 1.123 256 R CA 1.335 57.476 56.100 0.068 0.000 0.975 256 R CB -0.597 29.730 30.300 0.046 0.000 0.866 256 R HN 0.465 nan 8.270 nan 0.000 0.446 257 G N 1.119 109.975 108.800 0.094 0.000 2.404 257 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 257 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 257 G C 1.324 176.276 174.900 0.087 0.000 1.174 257 G CA 0.321 45.467 45.100 0.078 0.000 0.780 257 G HN 0.178 nan 8.290 nan 0.000 0.537 258 I N 0.527 121.192 120.570 0.158 0.000 2.353 258 I HA -0.046 4.124 4.170 0.000 0.000 0.248 258 I C 2.762 179.003 176.117 0.207 0.000 1.119 258 I CA 1.117 62.533 61.300 0.193 0.000 1.417 258 I CB -0.135 38.047 38.000 0.304 0.000 1.078 258 I HN 0.221 nan 8.210 nan 0.000 0.421 259 Q N -0.669 119.226 119.800 0.160 0.000 2.230 259 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 259 Q C 2.238 178.277 176.000 0.065 0.000 0.963 259 Q CA 1.393 57.269 55.803 0.122 0.000 0.866 259 Q CB -0.114 28.681 28.738 0.095 0.000 0.931 259 Q HN 0.431 nan 8.270 nan 0.000 0.452 260 S N 0.944 116.668 115.700 0.040 0.000 2.399 260 S HA -0.078 4.392 4.470 0.000 0.000 0.231 260 S C 1.830 176.392 174.600 -0.063 0.000 1.022 260 S CA 0.900 59.098 58.200 -0.004 0.000 0.983 260 S CB -0.026 63.172 63.200 -0.003 0.000 0.803 260 S HN 0.313 nan 8.310 nan 0.000 0.480 261 L N -1.601 119.558 121.223 -0.106 0.000 2.249 261 L HA 0.123 4.464 4.340 0.000 0.000 0.207 261 L C 1.216 177.730 176.870 -0.593 0.000 1.090 261 L CA 1.044 55.663 54.840 -0.367 0.000 0.802 261 L CB -0.115 41.664 42.059 -0.466 0.000 0.947 261 L HN 0.339 nan 8.230 nan 0.000 0.453 262 Y N -0.799 119.527 120.300 0.043 0.000 2.610 262 Y HA 0.431 4.982 4.550 0.000 0.000 0.254 262 Y C 1.184 177.088 175.900 0.007 0.000 1.110 262 Y CA 0.078 58.200 58.100 0.037 0.000 1.238 262 Y CB 0.783 39.239 38.460 -0.007 0.000 1.322 262 Y HN 0.127 nan 8.280 nan 0.000 0.547 263 G N 1.635 110.505 108.800 0.116 0.000 2.828 263 G HA2 -0.197 3.764 3.960 0.000 0.000 0.463 263 G HA3 -0.197 3.764 3.960 0.000 0.000 0.463 263 G C -0.853 174.090 174.900 0.072 0.000 1.394 263 G CA -0.365 44.783 45.100 0.080 0.000 0.862 263 G HN 0.238 nan 8.290 nan 0.000 0.540 264 D N -0.043 120.386 120.400 0.049 0.000 2.466 264 D HA 0.648 5.288 4.640 0.000 0.000 0.262 264 D C -2.422 173.886 176.300 0.014 0.000 1.177 264 D CA -1.597 52.426 54.000 0.037 0.000 1.035 264 D CB -0.145 40.676 40.800 0.035 0.000 1.105 264 D HN 0.368 nan 8.370 nan 0.000 0.551 265 P HA 0.212 nan 4.420 nan 0.000 0.270 265 P C -0.222 177.079 177.300 0.001 0.000 1.223 265 P CA 0.100 63.194 63.100 -0.010 0.000 0.785 265 P CB 0.081 31.779 31.700 -0.003 0.000 0.923 266 K N 1.847 122.246 120.400 -0.001 0.000 2.168 266 K HA 0.169 4.489 4.320 0.000 0.000 0.258 266 K C 0.539 177.151 176.600 0.019 0.000 1.010 266 K CA -0.381 55.917 56.287 0.018 0.000 0.929 266 K CB -0.125 32.393 32.500 0.030 0.000 0.998 266 K HN 0.465 nan 8.250 nan 0.000 0.479 267 E N 0.772 120.987 120.200 0.025 0.000 2.392 267 E HA 0.225 4.575 4.350 0.000 0.000 0.259 267 E C -0.496 176.117 176.600 0.023 0.000 1.108 267 E CA -0.223 56.191 56.400 0.022 0.000 0.916 267 E CB 1.090 30.804 29.700 0.022 0.000 0.989 267 E HN 0.688 nan 8.360 nan 0.000 0.432 268 N N 0.000 118.712 118.700 0.020 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.062 53.050 0.020 0.000 0.885 268 N CB 0.000 38.498 38.487 0.019 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667