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 1gv8_1_A DATA FIRST_RESID 94 DATA SEQUENCE SYYAVAVVKK GTDFMIKDLR GKTScHTGLG RSAGWNIPIG TLIHRGDIEW DATA SEQUENCE EGIESGSVEQ AVAKFFSASc VPGATTEQKL cRQcKGDAKT KcLRNAPYSG DATA SEQUENCE YSGAFQcLKD GKGDVAFVKH TTVQENAPEE KDEYELLcLD GTRQPVDSYK DATA SEQUENCE TcNWARVAA 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.604 174.600 0.006 0.000 1.055 94 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 94 S CB 0.000 63.089 63.200 -0.186 0.000 0.593 95 Y N -0.530 119.707 120.300 -0.104 0.000 2.638 95 Y HA 0.854 5.403 4.550 -0.002 0.000 0.339 95 Y C -1.631 174.166 175.900 -0.173 0.000 1.084 95 Y CA -1.374 56.722 58.100 -0.006 0.000 1.068 95 Y CB 0.463 38.989 38.460 0.109 0.000 1.294 95 Y HN 0.563 nan 8.280 nan 0.000 0.480 96 Y N 0.983 121.466 120.300 0.305 0.000 2.342 96 Y HA 0.693 5.241 4.550 -0.002 0.000 0.334 96 Y C 0.196 176.279 175.900 0.305 0.000 1.067 96 Y CA -0.962 57.246 58.100 0.179 0.000 1.128 96 Y CB 1.798 40.281 38.460 0.037 0.000 1.200 96 Y HN 0.865 nan 8.280 nan 0.000 0.464 97 A N 3.381 126.435 122.820 0.390 0.000 2.309 97 A HA 0.657 4.976 4.320 -0.002 0.000 0.290 97 A C -0.395 177.333 177.584 0.240 0.000 1.206 97 A CA -0.441 51.782 52.037 0.310 0.000 0.850 97 A CB -0.248 18.903 19.000 0.252 0.000 1.118 97 A HN 0.718 nan 8.150 nan 0.000 0.523 98 V N -0.801 119.193 119.914 0.134 0.000 3.074 98 V HA 0.962 5.080 4.120 -0.002 0.000 0.314 98 V C -0.075 175.936 176.094 -0.139 0.000 1.117 98 V CA -0.550 61.772 62.300 0.038 0.000 1.014 98 V CB 1.680 33.574 31.823 0.119 0.000 1.057 98 V HN 1.597 nan 8.190 nan 0.000 0.438 99 A N 2.139 124.834 122.820 -0.209 0.000 2.323 99 A HA 0.793 5.112 4.320 -0.002 0.000 0.305 99 A C -0.600 176.900 177.584 -0.141 0.000 1.275 99 A CA -0.571 51.271 52.037 -0.326 0.000 0.804 99 A CB 0.934 19.684 19.000 -0.417 0.000 1.152 99 A HN 1.218 nan 8.150 nan 0.000 0.487 100 V N 3.565 123.383 119.914 -0.161 0.000 2.465 100 V HA 0.557 4.675 4.120 -0.002 0.000 0.279 100 V C 0.404 176.484 176.094 -0.024 0.000 1.045 100 V CA -0.205 62.076 62.300 -0.032 0.000 0.938 100 V CB 1.035 32.871 31.823 0.022 0.000 0.986 100 V HN 0.953 nan 8.190 nan 0.000 0.467 101 V N 1.938 121.887 119.914 0.058 0.000 3.102 101 V HA 0.663 4.782 4.120 -0.002 0.000 0.312 101 V C -0.494 175.661 176.094 0.103 0.000 1.135 101 V CA -1.335 60.995 62.300 0.050 0.000 1.022 101 V CB 2.015 33.796 31.823 -0.071 0.000 1.056 101 V HN 0.718 nan 8.190 nan 0.000 0.436 102 K N 0.981 121.396 120.400 0.026 0.000 2.218 102 K HA 0.373 4.692 4.320 -0.002 0.000 0.276 102 K C 0.685 177.211 176.600 -0.124 0.000 1.022 102 K CA -0.567 55.660 56.287 -0.099 0.000 0.946 102 K CB 1.309 33.737 32.500 -0.120 0.000 1.000 102 K HN 0.621 nan 8.250 nan 0.000 0.468 103 K N 1.273 121.576 120.400 -0.161 0.000 2.281 103 K HA -0.144 4.175 4.320 -0.002 0.000 0.203 103 K C 1.833 178.372 176.600 -0.102 0.000 1.046 103 K CA 1.365 57.581 56.287 -0.117 0.000 0.938 103 K CB -0.157 32.277 32.500 -0.111 0.000 0.737 103 K HN 0.879 nan 8.250 nan 0.000 0.458 104 G N 1.440 110.179 108.800 -0.103 0.000 2.470 104 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 104 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 104 G C 0.884 175.758 174.900 -0.044 0.000 1.121 104 G CA 1.161 46.222 45.100 -0.065 0.000 0.766 104 G HN 0.416 nan 8.290 nan 0.000 0.553 105 T N -3.765 110.751 114.554 -0.064 0.000 2.884 105 T HA 0.551 4.900 4.350 -0.002 0.000 0.277 105 T C 0.091 174.710 174.700 -0.135 0.000 0.976 105 T CA -0.434 61.637 62.100 -0.049 0.000 0.956 105 T CB 2.207 71.075 68.868 -0.001 0.000 1.113 105 T HN -0.047 nan 8.240 nan 0.000 0.554 106 D N -0.926 119.406 120.400 -0.113 0.000 2.497 106 D HA 0.171 4.810 4.640 -0.002 0.000 0.256 106 D C -0.052 176.204 176.300 -0.074 0.000 1.273 106 D CA -0.072 53.871 54.000 -0.095 0.000 0.812 106 D CB 0.449 41.248 40.800 -0.002 0.000 1.190 106 D HN 0.603 nan 8.370 nan 0.000 0.524 107 F N 0.984 120.960 119.950 0.042 0.000 2.450 107 F HA 0.460 4.986 4.527 -0.002 0.000 0.339 107 F C 0.456 176.303 175.800 0.080 0.000 1.146 107 F CA -0.452 57.584 58.000 0.059 0.000 1.267 107 F CB 0.428 39.467 39.000 0.066 0.000 1.178 107 F HN -0.374 nan 8.300 nan 0.000 0.585 108 M N 3.001 122.753 119.600 0.252 0.000 2.872 108 M HA 0.316 4.795 4.480 -0.002 0.000 0.290 108 M C 1.391 177.887 176.300 0.327 0.000 1.180 108 M CA -0.883 54.532 55.300 0.193 0.000 0.839 108 M CB 1.369 34.040 32.600 0.118 0.000 1.667 108 M HN 0.969 nan 8.290 nan 0.000 0.512 109 I N 1.398 122.129 120.570 0.268 0.000 2.335 109 I HA -0.297 3.872 4.170 -0.002 0.000 0.251 109 I C 2.126 178.400 176.117 0.262 0.000 1.129 109 I CA 1.614 63.102 61.300 0.313 0.000 1.402 109 I CB -0.074 38.028 38.000 0.170 0.000 1.069 109 I HN 0.657 nan 8.210 nan 0.000 0.424 110 K N -0.530 119.981 120.400 0.185 0.000 2.504 110 K HA -0.074 4.245 4.320 -0.002 0.000 0.195 110 K C 0.243 176.946 176.600 0.172 0.000 1.036 110 K CA 0.966 57.345 56.287 0.154 0.000 0.984 110 K CB -0.099 32.461 32.500 0.100 0.000 0.788 110 K HN 0.329 nan 8.250 nan 0.000 0.488 111 D N 1.142 121.668 120.400 0.211 0.000 2.463 111 D HA 0.102 4.741 4.640 -0.002 0.000 0.224 111 D C 1.207 177.571 176.300 0.107 0.000 1.174 111 D CA -0.057 54.039 54.000 0.160 0.000 0.829 111 D CB 0.447 41.371 40.800 0.207 0.000 0.993 111 D HN 0.191 nan 8.370 nan 0.000 0.497 112 L N 0.076 121.413 121.223 0.191 0.000 2.313 112 L HA 0.027 4.365 4.340 -0.002 0.000 0.214 112 L C 1.492 178.226 176.870 -0.227 0.000 1.119 112 L CA 0.231 55.164 54.840 0.156 0.000 0.809 112 L CB 0.014 42.400 42.059 0.544 0.000 0.933 112 L HN -0.093 nan 8.230 nan 0.000 0.449 113 R N 0.642 120.827 120.500 -0.525 0.000 2.504 113 R HA 0.006 4.345 4.340 -0.002 0.000 0.291 113 R C 1.033 177.021 176.300 -0.521 0.000 0.974 113 R CA 1.056 56.517 56.100 -1.065 0.000 1.077 113 R CB 0.095 29.994 30.300 -0.669 0.000 0.926 113 R HN 0.354 nan 8.270 nan 0.000 0.407 114 G N 2.963 111.475 108.800 -0.480 0.000 2.179 114 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.260 114 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.260 114 G C -0.080 174.754 174.900 -0.110 0.000 0.977 114 G CA 0.308 45.281 45.100 -0.212 0.000 0.641 114 G HN 0.531 nan 8.290 nan 0.000 0.533 115 K N 0.975 121.321 120.400 -0.090 0.000 2.155 115 K HA 0.611 4.930 4.320 -0.002 0.000 0.237 115 K C 0.902 177.541 176.600 0.066 0.000 1.040 115 K CA 0.477 56.716 56.287 -0.080 0.000 0.912 115 K CB 0.226 32.580 32.500 -0.244 0.000 1.137 115 K HN 0.534 nan 8.250 nan 0.000 0.498 116 T N -2.327 112.213 114.554 -0.025 0.000 2.895 116 T HA 0.577 4.926 4.350 -0.002 0.000 0.283 116 T C -0.053 174.557 174.700 -0.150 0.000 1.014 116 T CA -0.849 61.233 62.100 -0.031 0.000 1.037 116 T CB 1.149 70.004 68.868 -0.023 0.000 1.006 116 T HN 0.477 nan 8.240 nan 0.000 0.468 117 S N 0.126 115.693 115.700 -0.223 0.000 2.549 117 S HA 0.669 5.138 4.470 -0.002 0.000 0.280 117 S C -0.865 173.657 174.600 -0.130 0.000 1.109 117 S CA -0.973 57.022 58.200 -0.343 0.000 0.905 117 S CB 0.798 63.541 63.200 -0.761 0.000 1.081 117 S HN 0.984 nan 8.310 nan 0.000 0.477 118 c N 3.476 121.934 118.600 -0.236 0.000 2.345 118 c HA 0.706 5.275 4.570 -0.002 0.000 0.323 118 c C -0.244 173.744 174.090 -0.170 0.000 1.276 118 c CA -0.490 55.762 56.329 -0.129 0.000 1.543 118 c CB -0.336 42.031 42.510 -0.238 0.000 2.211 118 c HN 0.917 nan 8.230 nan 0.000 0.493 119 H N 0.929 120.047 119.070 0.081 0.000 2.747 119 H HA 0.271 4.826 4.556 -0.002 0.000 0.371 119 H C 0.811 176.176 175.328 0.063 0.000 1.161 119 H CA -0.124 56.019 56.048 0.159 0.000 1.167 119 H CB 2.087 31.999 29.762 0.249 0.000 1.732 119 H HN 0.682 nan 8.280 nan 0.000 0.544 120 T N -0.306 114.331 114.554 0.139 0.000 2.867 120 T HA 0.167 4.516 4.350 -0.002 0.000 0.268 120 T C 0.998 175.681 174.700 -0.028 0.000 1.057 120 T CA 0.657 62.742 62.100 -0.024 0.000 1.136 120 T CB 0.210 68.962 68.868 -0.192 0.000 0.874 120 T HN 0.814 nan 8.240 nan 0.000 0.466 121 G N 0.327 109.137 108.800 0.016 0.000 2.358 121 G HA2 0.397 4.356 3.960 -0.002 0.000 0.301 121 G HA3 0.397 4.356 3.960 -0.002 0.000 0.301 121 G C -1.525 173.281 174.900 -0.157 0.000 1.539 121 G CA -0.885 44.175 45.100 -0.068 0.000 0.893 121 G HN 0.440 nan 8.290 nan 0.000 0.636 122 L N 1.368 122.369 121.223 -0.371 0.000 2.578 122 L HA 0.405 4.743 4.340 -0.002 0.000 0.279 122 L C 1.680 178.273 176.870 -0.461 0.000 1.227 122 L CA 2.760 57.158 54.840 -0.738 0.000 0.900 122 L CB 0.585 42.233 42.059 -0.685 0.000 1.144 122 L HN 2.420 nan 8.230 nan 0.000 0.496 123 G N 3.089 111.611 108.800 -0.464 0.000 2.184 123 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.264 123 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.264 123 G C 0.632 175.570 174.900 0.064 0.000 0.975 123 G CA 0.476 45.540 45.100 -0.060 0.000 0.642 123 G HN 0.670 nan 8.290 nan 0.000 0.536 124 R N 0.167 120.720 120.500 0.089 0.000 2.543 124 R HA 0.642 4.981 4.340 -0.002 0.000 0.268 124 R C 1.446 177.849 176.300 0.172 0.000 1.067 124 R CA -0.030 56.128 56.100 0.097 0.000 1.142 124 R CB 0.716 31.030 30.300 0.023 0.000 1.110 124 R HN 0.129 nan 8.270 nan 0.000 0.549 125 S N 0.864 116.673 115.700 0.182 0.000 2.329 125 S HA -0.136 4.333 4.470 -0.002 0.000 0.215 125 S C 1.831 176.554 174.600 0.205 0.000 1.031 125 S CA 1.436 59.745 58.200 0.183 0.000 0.985 125 S CB -0.208 63.089 63.200 0.161 0.000 0.917 125 S HN 0.752 nan 8.310 nan 0.000 0.441 126 A N 0.819 123.819 122.820 0.299 0.000 2.067 126 A HA 0.264 4.583 4.320 -0.002 0.000 0.217 126 A C 2.074 179.785 177.584 0.212 0.000 1.156 126 A CA 1.309 53.513 52.037 0.279 0.000 0.683 126 A CB -0.794 18.461 19.000 0.425 0.000 0.808 126 A HN 0.519 nan 8.150 nan 0.000 0.455 127 G N -2.984 105.948 108.800 0.221 0.000 2.683 127 G HA2 0.079 4.038 3.960 -0.002 0.000 0.213 127 G HA3 0.079 4.038 3.960 -0.002 0.000 0.213 127 G C 1.098 176.242 174.900 0.407 0.000 1.142 127 G CA 0.780 46.039 45.100 0.266 0.000 0.793 127 G HN 0.602 nan 8.290 nan 0.000 0.534 128 W N -0.372 120.962 121.300 0.057 0.000 5.217 128 W HA 0.047 4.706 4.660 -0.002 0.000 0.176 128 W C 1.145 177.642 176.519 -0.037 0.000 1.081 128 W CA 0.172 57.524 57.345 0.011 0.000 1.972 128 W CB -0.194 29.254 29.460 -0.020 0.000 0.649 128 W HN 0.047 nan 8.180 nan 0.000 1.057 129 N N 1.706 120.490 118.700 0.141 0.000 2.120 129 N HA -0.162 4.577 4.740 -0.002 0.000 0.188 129 N C 1.520 176.991 175.510 -0.066 0.000 1.024 129 N CA 2.205 55.261 53.050 0.009 0.000 0.852 129 N CB -0.653 37.887 38.487 0.088 0.000 1.003 129 N HN 0.104 nan 8.380 nan 0.000 0.424 130 I N 1.447 122.015 120.570 -0.004 0.000 2.193 130 I HA -0.084 4.085 4.170 -0.002 0.000 0.240 130 I C -0.686 175.452 176.117 0.034 0.000 1.084 130 I CA 1.012 62.335 61.300 0.039 0.000 1.365 130 I CB -2.362 35.709 38.000 0.118 0.000 1.064 130 I HN 0.066 nan 8.210 nan 0.000 0.410 131 P HA -0.109 nan 4.420 nan 0.000 0.216 131 P C 1.990 179.169 177.300 -0.202 0.000 1.153 131 P CA 1.419 64.399 63.100 -0.201 0.000 0.848 131 P CB 0.038 31.085 31.700 -1.089 0.000 0.787 132 I N 0.361 120.674 120.570 -0.429 0.000 2.202 132 I HA -0.091 4.078 4.170 -0.002 0.000 0.242 132 I C 2.745 178.660 176.117 -0.336 0.000 1.091 132 I CA 1.694 62.678 61.300 -0.527 0.000 1.368 132 I CB -2.366 35.030 38.000 -1.007 0.000 1.058 132 I HN 0.010 nan 8.210 nan 0.000 0.410 133 G N 0.288 108.939 108.800 -0.248 0.000 2.442 133 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.219 133 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.219 133 G C 1.703 176.566 174.900 -0.061 0.000 1.141 133 G CA 1.504 46.526 45.100 -0.130 0.000 0.763 133 G HN 0.336 nan 8.290 nan 0.000 0.554 134 T N 1.011 115.551 114.554 -0.024 0.000 2.821 134 T HA 0.025 4.374 4.350 -0.002 0.000 0.267 134 T C 2.389 177.070 174.700 -0.032 0.000 1.046 134 T CA 0.727 62.823 62.100 -0.007 0.000 1.139 134 T CB -0.133 68.790 68.868 0.092 0.000 0.871 134 T HN 0.159 nan 8.240 nan 0.000 0.454 135 L N 0.040 121.221 121.223 -0.069 0.000 2.217 135 L HA 0.112 4.451 4.340 -0.002 0.000 0.211 135 L C 2.249 179.015 176.870 -0.174 0.000 1.107 135 L CA 0.693 55.434 54.840 -0.165 0.000 0.783 135 L CB -0.399 41.465 42.059 -0.324 0.000 0.919 135 L HN 0.259 nan 8.230 nan 0.000 0.442 136 I N -0.752 119.745 120.570 -0.122 0.000 2.202 136 I HA -0.313 3.856 4.170 -0.002 0.000 0.242 136 I C 2.536 178.670 176.117 0.028 0.000 1.091 136 I CA 1.301 62.572 61.300 -0.049 0.000 1.368 136 I CB -0.180 37.818 38.000 -0.004 0.000 1.058 136 I HN 0.277 nan 8.210 nan 0.000 0.410 137 H N 0.872 119.908 119.070 -0.056 0.000 2.462 137 H HA -0.011 4.544 4.556 -0.002 0.000 0.292 137 H C 2.212 177.508 175.328 -0.052 0.000 1.049 137 H CA 1.262 57.286 56.048 -0.039 0.000 1.334 137 H CB 0.163 29.902 29.762 -0.040 0.000 1.404 137 H HN 0.058 nan 8.280 nan 0.000 0.544 138 R N -0.702 119.824 120.500 0.042 0.000 2.237 138 R HA -0.002 4.337 4.340 -0.002 0.000 0.219 138 R C 1.259 177.518 176.300 -0.068 0.000 1.080 138 R CA 0.752 56.836 56.100 -0.026 0.000 0.995 138 R CB 0.162 30.440 30.300 -0.036 0.000 0.875 138 R HN 0.589 nan 8.270 nan 0.000 0.462 139 G N 0.696 109.453 108.800 -0.072 0.000 2.176 139 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.253 139 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.253 139 G C 0.356 175.228 174.900 -0.045 0.000 0.979 139 G CA 0.485 45.550 45.100 -0.060 0.000 0.641 139 G HN 0.312 nan 8.290 nan 0.000 0.530 140 D N -0.003 120.349 120.400 -0.079 0.000 2.194 140 D HA 0.099 4.738 4.640 -0.002 0.000 0.204 140 D C 1.454 177.643 176.300 -0.185 0.000 0.964 140 D CA 0.689 54.648 54.000 -0.068 0.000 0.846 140 D CB 0.335 41.078 40.800 -0.095 0.000 0.962 140 D HN 0.535 nan 8.370 nan 0.000 0.490 141 I N 1.565 121.939 120.570 -0.327 0.000 2.339 141 I HA 0.109 4.277 4.170 -0.002 0.000 0.290 141 I C 0.170 176.250 176.117 -0.061 0.000 0.994 141 I CA -0.397 60.721 61.300 -0.303 0.000 1.191 141 I CB 1.530 39.244 38.000 -0.477 0.000 1.343 141 I HN -0.325 nan 8.210 nan 0.000 0.458 142 E N 5.887 126.105 120.200 0.030 0.000 2.052 142 E HA 0.163 4.512 4.350 -0.002 0.000 0.283 142 E C -1.494 175.222 176.600 0.194 0.000 1.071 142 E CA -0.212 56.239 56.400 0.084 0.000 0.851 142 E CB 0.985 30.723 29.700 0.064 0.000 1.066 142 E HN 0.377 nan 8.360 nan 0.000 0.396 143 W N 2.747 124.020 121.300 -0.046 0.000 3.259 143 W HA 0.201 4.860 4.660 -0.002 0.000 0.331 143 W C -0.007 176.494 176.519 -0.029 0.000 1.144 143 W CA -0.476 56.850 57.345 -0.031 0.000 1.227 143 W CB 1.272 30.709 29.460 -0.039 0.000 1.371 143 W HN 0.353 nan 8.180 nan 0.000 0.491 144 E N 2.758 122.738 120.200 -0.366 0.000 2.453 144 E HA 0.410 4.759 4.350 -0.002 0.000 0.211 144 E C 0.689 176.927 176.600 -0.603 0.000 0.897 144 E CA 0.403 56.606 56.400 -0.328 0.000 1.063 144 E CB 1.675 31.245 29.700 -0.216 0.000 1.080 144 E HN 0.505 nan 8.360 nan 0.000 0.512 145 G N 1.207 109.257 108.800 -1.250 0.000 2.338 145 G HA2 0.209 4.168 3.960 -0.002 0.000 0.295 145 G HA3 0.209 4.168 3.960 -0.002 0.000 0.295 145 G C 0.425 174.555 174.900 -1.282 0.000 1.461 145 G CA -0.355 43.981 45.100 -1.272 0.000 0.817 145 G HN 0.047 nan 8.290 nan 0.000 0.556 146 I N -1.804 118.429 120.570 -0.562 0.000 2.399 146 I HA -0.063 4.105 4.170 -0.002 0.000 0.254 146 I C 1.656 177.728 176.117 -0.075 0.000 1.146 146 I CA 2.121 63.412 61.300 -0.014 0.000 1.412 146 I CB -0.092 37.993 38.000 0.142 0.000 1.076 146 I HN 0.520 nan 8.210 nan 0.000 0.432 147 E N 1.377 121.471 120.200 -0.177 0.000 2.478 147 E HA -0.061 4.288 4.350 -0.002 0.000 0.198 147 E C 1.598 178.125 176.600 -0.123 0.000 1.046 147 E CA 1.085 57.416 56.400 -0.115 0.000 0.870 147 E CB -0.122 29.510 29.700 -0.112 0.000 0.818 147 E HN 0.797 nan 8.360 nan 0.000 0.527 148 S N -0.202 115.368 115.700 -0.218 0.000 2.582 148 S HA 0.439 4.908 4.470 -0.002 0.000 0.234 148 S C 0.736 175.341 174.600 0.008 0.000 0.961 148 S CA -0.073 58.037 58.200 -0.150 0.000 0.953 148 S CB 0.852 63.901 63.200 -0.252 0.000 0.800 148 S HN 0.323 nan 8.310 nan 0.000 0.471 149 G N 1.545 110.400 108.800 0.091 0.000 2.422 149 G HA2 0.098 4.056 3.960 -0.002 0.000 0.607 149 G HA3 0.098 4.056 3.960 -0.002 0.000 0.607 149 G C -0.457 174.692 174.900 0.415 0.000 1.270 149 G CA -0.555 44.676 45.100 0.218 0.000 0.992 149 G HN 1.122 nan 8.290 nan 0.000 0.499 150 S N -1.149 114.738 115.700 0.311 0.000 2.672 150 S HA 0.631 5.100 4.470 -0.002 0.000 0.276 150 S C 1.446 176.126 174.600 0.133 0.000 1.207 150 S CA 0.171 58.527 58.200 0.260 0.000 1.002 150 S CB 1.748 65.027 63.200 0.132 0.000 0.998 150 S HN 1.553 nan 8.310 nan 0.000 0.542 151 V N 1.489 121.320 119.914 -0.139 0.000 2.407 151 V HA -0.138 3.981 4.120 -0.002 0.000 0.248 151 V C 2.703 178.758 176.094 -0.065 0.000 1.055 151 V CA 2.060 64.100 62.300 -0.434 0.000 1.049 151 V CB -1.189 30.361 31.823 -0.454 0.000 0.662 151 V HN 0.938 nan 8.190 nan 0.000 0.455 152 E N -0.299 119.951 120.200 0.083 0.000 2.085 152 E HA -0.336 4.012 4.350 -0.002 0.000 0.194 152 E C 2.305 178.979 176.600 0.122 0.000 0.994 152 E CA 1.770 58.261 56.400 0.151 0.000 0.801 152 E CB -0.114 29.629 29.700 0.071 0.000 0.743 152 E HN 0.614 nan 8.360 nan 0.000 0.453 153 Q N -0.093 119.767 119.800 0.100 0.000 2.119 153 Q HA -0.128 4.211 4.340 -0.002 0.000 0.201 153 Q C 2.021 178.088 176.000 0.113 0.000 0.972 153 Q CA 1.409 57.276 55.803 0.107 0.000 0.847 153 Q CB -0.066 28.739 28.738 0.113 0.000 0.903 153 Q HN 0.259 nan 8.270 nan 0.000 0.433 154 A N -0.590 122.292 122.820 0.104 0.000 1.972 154 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 154 A C 2.131 179.750 177.584 0.059 0.000 1.169 154 A CA 1.347 53.440 52.037 0.093 0.000 0.635 154 A CB -0.446 18.602 19.000 0.080 0.000 0.810 154 A HN 0.282 nan 8.150 nan 0.000 0.446 155 V N -0.417 119.530 119.914 0.054 0.000 2.379 155 V HA -0.150 3.969 4.120 -0.002 0.000 0.245 155 V C 2.953 179.177 176.094 0.217 0.000 1.044 155 V CA 1.646 64.007 62.300 0.102 0.000 1.036 155 V CB -1.002 30.905 31.823 0.139 0.000 0.664 155 V HN 0.576 nan 8.190 nan 0.000 0.453 156 A N -0.464 122.472 122.820 0.193 0.000 2.067 156 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 156 A C 2.182 179.858 177.584 0.153 0.000 1.158 156 A CA 1.317 53.465 52.037 0.186 0.000 0.661 156 A CB -0.326 18.756 19.000 0.138 0.000 0.801 156 A HN 0.539 nan 8.150 nan 0.000 0.452 157 K N -2.082 118.401 120.400 0.137 0.000 2.418 157 K HA 0.098 4.417 4.320 -0.002 0.000 0.195 157 K C 1.320 177.985 176.600 0.109 0.000 1.035 157 K CA 0.608 56.961 56.287 0.110 0.000 1.003 157 K CB -0.040 32.522 32.500 0.102 0.000 0.793 157 K HN 0.563 nan 8.250 nan 0.000 0.494 158 F N 0.643 120.554 119.950 -0.066 0.000 2.222 158 F HA 0.170 4.695 4.527 -0.002 0.000 0.285 158 F C 0.312 175.990 175.800 -0.202 0.000 1.068 158 F CA 0.029 57.907 58.000 -0.204 0.000 1.265 158 F CB 0.247 39.020 39.000 -0.378 0.000 1.087 158 F HN -0.283 nan 8.300 nan 0.000 0.511 159 F N 1.323 121.361 119.950 0.146 0.000 2.389 159 F HA 0.191 4.717 4.527 -0.002 0.000 0.337 159 F C 1.921 177.725 175.800 0.007 0.000 1.112 159 F CA -0.053 57.970 58.000 0.038 0.000 1.192 159 F CB 0.709 39.829 39.000 0.201 0.000 1.185 159 F HN 0.029 nan 8.300 nan 0.000 0.552 160 S N 1.164 116.955 115.700 0.152 0.000 2.402 160 S HA 0.330 4.799 4.470 -0.002 0.000 0.229 160 S C 0.585 175.253 174.600 0.112 0.000 1.021 160 S CA 0.522 58.771 58.200 0.083 0.000 0.974 160 S CB -0.254 62.965 63.200 0.032 0.000 0.800 160 S HN 0.913 nan 8.310 nan 0.000 0.484 161 A N -0.634 122.274 122.820 0.147 0.000 2.583 161 A HA 0.702 5.021 4.320 -0.002 0.000 0.292 161 A C -0.742 176.915 177.584 0.121 0.000 1.045 161 A CA -0.550 51.562 52.037 0.125 0.000 0.672 161 A CB 0.708 19.755 19.000 0.079 0.000 1.283 161 A HN 0.363 nan 8.150 nan 0.000 0.419 162 S N -1.278 114.491 115.700 0.116 0.000 2.688 162 S HA 0.709 5.177 4.470 -0.002 0.000 0.275 162 S C -1.284 173.385 174.600 0.115 0.000 1.175 162 S CA -0.284 57.983 58.200 0.112 0.000 0.818 162 S CB 1.431 64.730 63.200 0.165 0.000 1.157 162 S HN 1.884 nan 8.310 nan 0.000 0.482 163 c N 2.186 120.875 118.600 0.148 0.000 2.344 163 c HA 0.800 5.369 4.570 -0.002 0.000 0.326 163 c C -1.120 173.063 174.090 0.156 0.000 1.201 163 c CA -0.125 56.290 56.329 0.144 0.000 1.410 163 c CB -0.872 41.755 42.510 0.194 0.000 2.070 163 c HN 0.613 nan 8.230 nan 0.000 0.445 164 V N 8.387 128.336 119.914 0.059 0.000 2.383 164 V HA 0.313 4.432 4.120 -0.002 0.000 0.264 164 V C -2.230 173.812 176.094 -0.086 0.000 1.001 164 V CA -1.156 61.126 62.300 -0.031 0.000 0.828 164 V CB 1.087 32.799 31.823 -0.186 0.000 1.069 164 V HN 0.715 nan 8.190 nan 0.000 0.451 165 P HA 0.148 nan 4.420 nan 0.000 0.260 165 P C 1.141 178.371 177.300 -0.117 0.000 1.172 165 P CA 1.910 64.978 63.100 -0.054 0.000 0.760 165 P CB 0.593 32.282 31.700 -0.018 0.000 0.773 166 G N 2.033 110.766 108.800 -0.112 0.000 2.176 166 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.232 166 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.232 166 G C 0.428 175.219 174.900 -0.181 0.000 0.986 166 G CA -0.062 44.952 45.100 -0.143 0.000 0.643 166 G HN 0.828 nan 8.290 nan 0.000 0.522 167 A N 0.275 122.986 122.820 -0.182 0.000 2.445 167 A HA 0.652 4.971 4.320 -0.002 0.000 0.242 167 A C 1.561 179.073 177.584 -0.120 0.000 1.075 167 A CA 1.695 53.617 52.037 -0.192 0.000 0.777 167 A CB 0.365 19.273 19.000 -0.153 0.000 1.013 167 A HN 1.487 nan 8.150 nan 0.000 0.493 168 T N -2.554 111.936 114.554 -0.106 0.000 2.999 168 T HA 0.030 4.379 4.350 -0.002 0.000 0.247 168 T C 1.303 175.981 174.700 -0.037 0.000 1.012 168 T CA 1.191 63.251 62.100 -0.066 0.000 1.048 168 T CB -0.280 68.550 68.868 -0.063 0.000 1.020 168 T HN 0.957 nan 8.240 nan 0.000 0.478 169 T N -1.233 113.304 114.554 -0.028 0.000 2.955 169 T HA 0.281 4.629 4.350 -0.002 0.000 0.251 169 T C 0.283 174.987 174.700 0.008 0.000 1.002 169 T CA -0.250 61.848 62.100 -0.004 0.000 0.970 169 T CB 0.217 69.090 68.868 0.009 0.000 1.091 169 T HN 0.152 nan 8.240 nan 0.000 0.495 170 E N 2.151 122.356 120.200 0.009 0.000 2.092 170 E HA 0.304 4.653 4.350 -0.002 0.000 0.271 170 E C 0.432 177.046 176.600 0.023 0.000 0.919 170 E CA -0.331 56.086 56.400 0.028 0.000 0.760 170 E CB 1.625 31.356 29.700 0.052 0.000 1.106 170 E HN 0.412 nan 8.360 nan 0.000 0.408 171 Q N 1.561 121.375 119.800 0.023 0.000 2.364 171 Q HA -0.108 4.231 4.340 -0.002 0.000 0.207 171 Q C 1.490 177.510 176.000 0.033 0.000 0.970 171 Q CA 0.761 56.576 55.803 0.020 0.000 0.888 171 Q CB 0.164 28.911 28.738 0.016 0.000 0.951 171 Q HN 0.372 nan 8.270 nan 0.000 0.469 172 K N 0.904 121.333 120.400 0.049 0.000 2.147 172 K HA -0.060 4.258 4.320 -0.002 0.000 0.205 172 K C 1.779 178.426 176.600 0.078 0.000 1.049 172 K CA 0.587 56.913 56.287 0.066 0.000 0.936 172 K CB 0.064 32.615 32.500 0.085 0.000 0.722 172 K HN 0.187 nan 8.250 nan 0.000 0.446 173 L N 0.025 121.290 121.223 0.070 0.000 2.622 173 L HA -0.116 4.223 4.340 -0.002 0.000 0.233 173 L C 1.377 178.270 176.870 0.040 0.000 1.156 173 L CA 0.218 55.097 54.840 0.064 0.000 0.866 173 L CB 0.003 42.081 42.059 0.032 0.000 0.980 173 L HN 0.301 nan 8.230 nan 0.000 0.448 174 c N -1.879 116.742 118.600 0.035 0.000 3.392 174 c HA 0.097 4.666 4.570 -0.002 0.000 0.301 174 c C 2.561 176.674 174.090 0.038 0.000 1.354 174 c CA -0.539 55.806 56.329 0.027 0.000 1.732 174 c CB -0.177 42.336 42.510 0.004 0.000 2.269 174 c HN 0.455 nan 8.230 nan 0.000 0.673 175 R N 1.133 121.662 120.500 0.048 0.000 2.152 175 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 175 R C 1.572 177.905 176.300 0.054 0.000 1.117 175 R CA 1.325 57.451 56.100 0.044 0.000 0.981 175 R CB 0.045 30.373 30.300 0.047 0.000 0.870 175 R HN 0.431 nan 8.270 nan 0.000 0.451 176 Q N -0.508 119.339 119.800 0.078 0.000 2.319 176 Q HA 0.094 4.433 4.340 -0.002 0.000 0.202 176 Q C 0.082 176.186 176.000 0.173 0.000 0.896 176 Q CA 0.049 55.916 55.803 0.108 0.000 0.942 176 Q CB 0.478 29.273 28.738 0.096 0.000 1.083 176 Q HN 0.276 nan 8.270 nan 0.000 0.510 177 c N 2.451 121.123 118.600 0.120 0.000 2.637 177 c HA 0.206 4.775 4.570 -0.002 0.000 0.418 177 c C 0.993 175.016 174.090 -0.112 0.000 1.319 177 c CA -0.717 55.666 56.329 0.091 0.000 1.949 177 c CB -0.174 42.362 42.510 0.042 0.000 2.639 177 c HN 0.245 nan 8.230 nan 0.000 0.594 178 K N 2.033 122.137 120.400 -0.493 0.000 2.205 178 K HA 0.584 4.903 4.320 -0.002 0.000 0.279 178 K C 0.417 176.800 176.600 -0.362 0.000 1.027 178 K CA 0.497 56.446 56.287 -0.563 0.000 0.932 178 K CB 0.541 32.343 32.500 -1.162 0.000 1.032 178 K HN 1.076 nan 8.250 nan 0.000 0.466 179 G N 2.542 111.213 108.800 -0.216 0.000 2.325 179 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.285 179 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.285 179 G C -1.659 173.186 174.900 -0.092 0.000 1.303 179 G CA -0.946 44.066 45.100 -0.146 0.000 0.970 179 G HN 0.618 nan 8.290 nan 0.000 0.490 180 D N 0.821 121.179 120.400 -0.071 0.000 2.414 180 D HA 0.444 5.082 4.640 -0.002 0.000 0.242 180 D C 1.722 177.996 176.300 -0.044 0.000 1.129 180 D CA 0.628 54.598 54.000 -0.050 0.000 0.885 180 D CB 1.413 42.188 40.800 -0.041 0.000 1.198 180 D HN 0.859 nan 8.370 nan 0.000 0.437 181 A N 3.630 126.429 122.820 -0.035 0.000 1.929 181 A HA -0.307 4.012 4.320 -0.002 0.000 0.221 181 A C 1.914 179.482 177.584 -0.027 0.000 1.211 181 A CA 1.924 53.944 52.037 -0.028 0.000 0.657 181 A CB -0.351 18.637 19.000 -0.021 0.000 0.827 181 A HN 0.585 nan 8.150 nan 0.000 0.462 182 K N -1.771 118.613 120.400 -0.027 0.000 2.314 182 K HA -0.028 4.291 4.320 -0.002 0.000 0.198 182 K C 1.505 178.088 176.600 -0.029 0.000 1.045 182 K CA 1.327 57.599 56.287 -0.025 0.000 0.988 182 K CB 0.103 32.590 32.500 -0.022 0.000 0.783 182 K HN 0.710 nan 8.250 nan 0.000 0.484 183 T N -2.175 112.358 114.554 -0.035 0.000 3.044 183 T HA 0.074 4.423 4.350 -0.002 0.000 0.260 183 T C 1.280 175.952 174.700 -0.046 0.000 1.019 183 T CA -0.274 61.803 62.100 -0.038 0.000 0.921 183 T CB 0.211 69.056 68.868 -0.038 0.000 1.053 183 T HN 0.171 nan 8.240 nan 0.000 0.533 184 K N 0.539 120.908 120.400 -0.053 0.000 2.160 184 K HA -0.033 4.285 4.320 -0.002 0.000 0.206 184 K C 1.874 178.446 176.600 -0.047 0.000 1.047 184 K CA 1.422 57.668 56.287 -0.067 0.000 0.930 184 K CB -0.788 31.668 32.500 -0.073 0.000 0.720 184 K HN 0.366 nan 8.250 nan 0.000 0.450 185 c N 1.529 120.108 118.600 -0.036 0.000 2.780 185 c HA 0.413 4.982 4.570 -0.002 0.000 0.287 185 c C 0.337 174.403 174.090 -0.039 0.000 1.288 185 c CA -1.059 55.252 56.329 -0.030 0.000 1.713 185 c CB -1.452 41.041 42.510 -0.028 0.000 1.955 185 c HN 0.358 nan 8.230 nan 0.000 0.613 186 L N 0.572 121.771 121.223 -0.039 0.000 2.475 186 L HA 0.317 4.655 4.340 -0.002 0.000 0.253 186 L C 1.828 178.673 176.870 -0.043 0.000 1.198 186 L CA -0.285 54.530 54.840 -0.042 0.000 0.814 186 L CB 0.125 42.162 42.059 -0.037 0.000 1.134 186 L HN 0.104 nan 8.230 nan 0.000 0.478 187 R N 1.019 121.490 120.500 -0.049 0.000 2.241 187 R HA -0.115 4.224 4.340 -0.002 0.000 0.224 187 R C 0.711 176.987 176.300 -0.039 0.000 1.101 187 R CA 1.260 57.329 56.100 -0.052 0.000 0.995 187 R CB -0.159 30.106 30.300 -0.058 0.000 0.870 187 R HN 0.725 nan 8.270 nan 0.000 0.463 188 N N -0.863 117.819 118.700 -0.031 0.000 2.282 188 N HA 0.083 4.822 4.740 -0.002 0.000 0.240 188 N C -0.334 175.165 175.510 -0.018 0.000 1.182 188 N CA -0.158 52.878 53.050 -0.023 0.000 0.874 188 N CB 0.428 38.901 38.487 -0.022 0.000 1.126 188 N HN -0.044 nan 8.380 nan 0.000 0.516 189 A N 1.290 124.098 122.820 -0.019 0.000 2.346 189 A HA 0.395 4.713 4.320 -0.002 0.000 0.255 189 A C -1.025 176.553 177.584 -0.010 0.000 1.113 189 A CA -0.892 51.130 52.037 -0.025 0.000 0.798 189 A CB -0.032 18.949 19.000 -0.033 0.000 1.073 189 A HN 0.096 nan 8.150 nan 0.000 0.502 190 P HA -0.158 nan 4.420 nan 0.000 0.217 190 P C 0.296 177.677 177.300 0.134 0.000 1.151 190 P CA 1.528 64.612 63.100 -0.027 0.000 0.849 190 P CB -0.022 31.573 31.700 -0.175 0.000 0.787 191 Y N -0.841 119.451 120.300 -0.014 0.000 2.532 191 Y HA 0.214 4.763 4.550 -0.001 0.000 0.283 191 Y C 1.179 177.072 175.900 -0.012 0.000 1.181 191 Y CA -1.164 56.929 58.100 -0.012 0.000 1.256 191 Y CB -1.196 37.256 38.460 -0.013 0.000 1.112 191 Y HN -0.058 nan 8.280 nan 0.000 0.521 192 S N -0.563 115.210 115.700 0.122 0.000 2.617 192 S HA 0.683 5.152 4.470 -0.002 0.000 0.269 192 S C 0.688 175.294 174.600 0.010 0.000 1.292 192 S CA 0.114 58.339 58.200 0.041 0.000 1.010 192 S CB 1.608 64.810 63.200 0.004 0.000 0.944 192 S HN 0.703 nan 8.310 nan 0.000 0.536 193 G N 1.097 109.860 108.800 -0.062 0.000 2.795 193 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.664 193 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.664 193 G C -0.122 174.716 174.900 -0.103 0.000 1.381 193 G CA 0.067 45.085 45.100 -0.136 0.000 0.853 193 G HN 0.840 nan 8.290 nan 0.000 0.545 194 Y N 0.587 120.874 120.300 -0.023 0.000 2.128 194 Y HA -0.089 4.460 4.550 -0.002 0.000 0.284 194 Y C 3.378 179.270 175.900 -0.014 0.000 1.154 194 Y CA 2.249 60.323 58.100 -0.043 0.000 1.149 194 Y CB -0.733 37.658 38.460 -0.115 0.000 0.976 194 Y HN 0.488 nan 8.280 nan 0.000 0.505 195 S N -0.156 115.637 115.700 0.154 0.000 2.359 195 S HA -0.183 4.286 4.470 -0.002 0.000 0.224 195 S C 2.396 177.072 174.600 0.127 0.000 1.035 195 S CA 1.308 59.581 58.200 0.122 0.000 1.018 195 S CB -1.041 62.209 63.200 0.083 0.000 0.876 195 S HN 0.670 nan 8.310 nan 0.000 0.448 196 G N 1.076 109.933 108.800 0.095 0.000 2.402 196 G HA2 0.023 3.982 3.960 -0.002 0.000 0.216 196 G HA3 0.023 3.982 3.960 -0.002 0.000 0.216 196 G C 1.564 176.450 174.900 -0.023 0.000 1.162 196 G CA 0.806 45.972 45.100 0.110 0.000 0.777 196 G HN 0.566 nan 8.290 nan 0.000 0.539 197 A N 0.497 123.307 122.820 -0.016 0.000 1.902 197 A HA 0.031 4.350 4.320 -0.002 0.000 0.217 197 A C 2.163 179.645 177.584 -0.169 0.000 1.181 197 A CA 1.603 53.580 52.037 -0.100 0.000 0.623 197 A CB -0.580 18.402 19.000 -0.030 0.000 0.818 197 A HN 0.406 nan 8.150 nan 0.000 0.443 198 F N 0.527 120.376 119.950 -0.168 0.000 2.171 198 F HA -0.174 4.352 4.527 -0.002 0.000 0.300 198 F C 2.319 177.991 175.800 -0.214 0.000 1.090 198 F CA 2.177 60.057 58.000 -0.200 0.000 1.293 198 F CB -0.324 38.566 39.000 -0.184 0.000 1.013 198 F HN 0.311 nan 8.300 nan 0.000 0.486 199 Q N -0.152 119.474 119.800 -0.291 0.000 2.167 199 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 199 Q C 2.496 178.164 176.000 -0.554 0.000 0.970 199 Q CA 1.813 57.422 55.803 -0.323 0.000 0.855 199 Q CB -1.057 27.665 28.738 -0.027 0.000 0.911 199 Q HN 0.571 nan 8.270 nan 0.000 0.438 200 c N -0.611 117.432 118.600 -0.928 0.000 2.413 200 c HA -0.115 4.454 4.570 -0.002 0.000 0.276 200 c C 2.465 176.230 174.090 -0.540 0.000 1.248 200 c CA 1.077 56.705 56.329 -1.170 0.000 1.742 200 c CB -1.237 40.589 42.510 -1.140 0.000 2.017 200 c HN 0.696 nan 8.230 nan 0.000 0.481 201 L N 1.596 122.526 121.223 -0.488 0.000 2.027 201 L HA -0.042 4.297 4.340 -0.002 0.000 0.206 201 L C 2.581 179.264 176.870 -0.311 0.000 1.074 201 L CA 2.504 57.133 54.840 -0.352 0.000 0.745 201 L CB -1.067 40.773 42.059 -0.365 0.000 0.898 201 L HN 0.422 nan 8.230 nan 0.000 0.433 202 K N -0.645 119.463 120.400 -0.487 0.000 2.032 202 K HA -0.204 4.114 4.320 -0.002 0.000 0.209 202 K C 1.283 177.799 176.600 -0.141 0.000 1.048 202 K CA 1.934 58.041 56.287 -0.299 0.000 0.927 202 K CB -0.173 32.091 32.500 -0.392 0.000 0.712 202 K HN 0.358 nan 8.250 nan 0.000 0.441 203 D N -0.736 119.582 120.400 -0.137 0.000 2.363 203 D HA 0.049 4.688 4.640 -0.002 0.000 0.226 203 D C 0.791 177.074 176.300 -0.027 0.000 1.020 203 D CA 1.019 54.998 54.000 -0.035 0.000 0.892 203 D CB 0.379 41.212 40.800 0.055 0.000 0.900 203 D HN 0.558 nan 8.370 nan 0.000 0.531 204 G N 1.112 109.873 108.800 -0.065 0.000 2.148 204 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.254 204 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.254 204 G C 1.216 176.098 174.900 -0.030 0.000 0.981 204 G CA 0.471 45.547 45.100 -0.041 0.000 0.670 204 G HN 0.282 nan 8.290 nan 0.000 0.528 205 K N 0.052 120.427 120.400 -0.043 0.000 2.459 205 K HA 0.428 4.747 4.320 -0.002 0.000 0.193 205 K C 1.428 178.002 176.600 -0.044 0.000 1.030 205 K CA 0.999 57.285 56.287 -0.003 0.000 1.026 205 K CB 0.424 32.984 32.500 0.100 0.000 0.809 205 K HN 0.703 nan 8.250 nan 0.000 0.504 206 G N -0.973 107.768 108.800 -0.099 0.000 2.660 206 G HA2 0.178 4.137 3.960 -0.002 0.000 0.294 206 G HA3 0.178 4.137 3.960 -0.002 0.000 0.294 206 G C -0.833 174.013 174.900 -0.090 0.000 1.369 206 G CA -0.559 44.475 45.100 -0.111 0.000 0.912 206 G HN -0.120 nan 8.290 nan 0.000 0.479 207 D N -0.930 119.425 120.400 -0.074 0.000 2.346 207 D HA 0.121 4.759 4.640 -0.002 0.000 0.206 207 D C 0.441 176.785 176.300 0.074 0.000 1.001 207 D CA 0.684 54.700 54.000 0.026 0.000 0.871 207 D CB 1.612 42.390 40.800 -0.037 0.000 0.943 207 D HN 0.214 nan 8.370 nan 0.000 0.518 208 V N -0.117 119.727 119.914 -0.117 0.000 2.932 208 V HA 0.681 4.800 4.120 -0.002 0.000 0.307 208 V C -1.852 173.931 176.094 -0.518 0.000 1.147 208 V CA -0.787 61.353 62.300 -0.266 0.000 0.951 208 V CB 2.072 33.721 31.823 -0.290 0.000 1.031 208 V HN 0.011 nan 8.190 nan 0.000 0.426 209 A N 5.436 127.925 122.820 -0.551 0.000 2.343 209 A HA 0.888 5.207 4.320 -0.002 0.000 0.316 209 A C -1.374 175.826 177.584 -0.640 0.000 1.104 209 A CA -0.382 51.345 52.037 -0.517 0.000 0.768 209 A CB 1.108 19.960 19.000 -0.247 0.000 1.213 209 A HN 0.758 nan 8.150 nan 0.000 0.456 210 F N 2.785 122.581 119.950 -0.256 0.000 2.313 210 F HA 0.482 5.008 4.527 -0.002 0.000 0.369 210 F C 0.708 176.464 175.800 -0.074 0.000 1.109 210 F CA -0.181 57.679 58.000 -0.234 0.000 1.132 210 F CB 1.237 40.053 39.000 -0.306 0.000 1.291 210 F HN 0.543 nan 8.300 nan 0.000 0.496 211 V N 0.245 120.221 119.914 0.103 0.000 3.149 211 V HA 0.706 4.825 4.120 -0.002 0.000 0.310 211 V C -0.676 175.523 176.094 0.174 0.000 1.353 211 V CA -1.276 61.135 62.300 0.186 0.000 1.040 211 V CB 1.813 33.708 31.823 0.119 0.000 1.136 211 V HN 0.488 nan 8.190 nan 0.000 0.477 212 K N -0.669 119.765 120.400 0.057 0.000 2.303 212 K HA 0.526 4.845 4.320 -0.002 0.000 0.233 212 K C 1.004 177.526 176.600 -0.130 0.000 1.046 212 K CA -0.032 56.245 56.287 -0.016 0.000 0.895 212 K CB 0.885 33.189 32.500 -0.327 0.000 1.220 212 K HN 0.891 nan 8.250 nan 0.000 0.470 213 H N -0.793 118.188 119.070 -0.147 0.000 2.524 213 H HA -0.029 4.526 4.556 -0.002 0.000 0.282 213 H C 0.665 175.762 175.328 -0.385 0.000 1.016 213 H CA 1.493 57.357 56.048 -0.307 0.000 1.270 213 H CB -0.370 29.014 29.762 -0.630 0.000 1.394 213 H HN 0.763 nan 8.280 nan 0.000 0.568 214 T N -2.861 111.217 114.554 -0.792 0.000 3.060 214 T HA 0.072 4.421 4.350 -0.002 0.000 0.249 214 T C 1.624 176.056 174.700 -0.447 0.000 1.079 214 T CA 0.406 62.155 62.100 -0.585 0.000 1.013 214 T CB -0.186 68.297 68.868 -0.642 0.000 0.975 214 T HN 0.180 nan 8.240 nan 0.000 0.518 215 T N 2.414 116.704 114.554 -0.440 0.000 2.684 215 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 215 T C 2.043 176.395 174.700 -0.580 0.000 1.036 215 T CA 1.391 63.234 62.100 -0.428 0.000 1.148 215 T CB -0.504 68.175 68.868 -0.315 0.000 0.863 215 T HN 0.255 nan 8.240 nan 0.000 0.436 216 V N 1.090 120.652 119.914 -0.586 0.000 2.358 216 V HA -0.155 3.963 4.120 -0.002 0.000 0.246 216 V C 2.574 178.373 176.094 -0.491 0.000 1.047 216 V CA 1.738 63.577 62.300 -0.769 0.000 1.035 216 V CB -0.620 30.899 31.823 -0.506 0.000 0.658 216 V HN 0.389 nan 8.190 nan 0.000 0.452 217 Q N 0.270 119.881 119.800 -0.315 0.000 2.119 217 Q HA -0.231 4.108 4.340 -0.002 0.000 0.201 217 Q C 2.212 178.087 176.000 -0.208 0.000 0.972 217 Q CA 2.110 57.792 55.803 -0.203 0.000 0.847 217 Q CB -0.199 28.452 28.738 -0.145 0.000 0.903 217 Q HN 0.733 nan 8.270 nan 0.000 0.433 218 E N -0.780 119.264 120.200 -0.259 0.000 2.106 218 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 218 E C 1.086 177.567 176.600 -0.200 0.000 0.984 218 E CA 1.229 57.499 56.400 -0.216 0.000 0.806 218 E CB 0.131 29.689 29.700 -0.237 0.000 0.750 218 E HN 0.428 nan 8.360 nan 0.000 0.458 219 N N -0.978 117.546 118.700 -0.293 0.000 2.294 219 N HA 0.104 4.843 4.740 -0.002 0.000 0.186 219 N C -0.308 175.112 175.510 -0.151 0.000 1.107 219 N CA 0.638 53.556 53.050 -0.220 0.000 0.884 219 N CB 1.646 39.989 38.487 -0.241 0.000 1.030 219 N HN 0.040 nan 8.380 nan 0.000 0.482 220 A N 1.236 123.927 122.820 -0.215 0.000 3.339 220 A HA 0.286 4.605 4.320 -0.002 0.000 0.219 220 A C -1.859 175.699 177.584 -0.043 0.000 0.974 220 A CA -0.662 51.341 52.037 -0.056 0.000 1.050 220 A CB 0.560 19.586 19.000 0.043 0.000 1.271 220 A HN -0.125 nan 8.150 nan 0.000 0.565 221 P HA -0.196 nan 4.420 nan 0.000 0.218 221 P C 0.755 178.058 177.300 0.004 0.000 1.148 221 P CA 1.349 64.426 63.100 -0.038 0.000 0.822 221 P CB 0.292 31.968 31.700 -0.041 0.000 0.784 222 E N -0.424 119.790 120.200 0.022 0.000 2.489 222 E HA -0.014 4.335 4.350 -0.002 0.000 0.193 222 E C 0.957 177.596 176.600 0.065 0.000 1.057 222 E CA 0.244 56.666 56.400 0.036 0.000 0.866 222 E CB 0.024 29.743 29.700 0.031 0.000 0.916 222 E HN 0.486 nan 8.360 nan 0.000 0.500 223 E N 0.138 120.401 120.200 0.106 0.000 2.630 223 E HA 0.023 4.372 4.350 -0.002 0.000 0.218 223 E C 1.272 178.025 176.600 0.256 0.000 0.977 223 E CA -0.128 56.377 56.400 0.176 0.000 1.038 223 E CB 0.456 30.311 29.700 0.259 0.000 1.051 223 E HN 0.005 nan 8.360 nan 0.000 0.487 224 K N 2.105 122.606 120.400 0.169 0.000 2.160 224 K HA -0.215 4.103 4.320 -0.002 0.000 0.206 224 K C 1.635 178.352 176.600 0.194 0.000 1.047 224 K CA 2.057 58.449 56.287 0.175 0.000 0.930 224 K CB 0.050 32.588 32.500 0.064 0.000 0.720 224 K HN 0.094 nan 8.250 nan 0.000 0.450 225 D N 0.255 120.723 120.400 0.113 0.000 2.348 225 D HA -0.164 4.475 4.640 -0.002 0.000 0.216 225 D C 0.703 177.009 176.300 0.009 0.000 0.970 225 D CA 0.960 54.994 54.000 0.057 0.000 0.889 225 D CB -0.123 40.693 40.800 0.027 0.000 0.912 225 D HN 0.497 nan 8.370 nan 0.000 0.524 226 E N -1.134 119.047 120.200 -0.032 0.000 2.502 226 E HA 0.027 4.376 4.350 -0.002 0.000 0.194 226 E C -0.314 175.954 176.600 -0.554 0.000 1.062 226 E CA 0.143 56.370 56.400 -0.288 0.000 0.867 226 E CB 0.118 29.569 29.700 -0.415 0.000 0.888 226 E HN 0.380 nan 8.360 nan 0.000 0.510 227 Y N 0.529 120.853 120.300 0.040 0.000 2.562 227 Y HA 0.314 4.863 4.550 -0.002 0.000 0.343 227 Y C 0.447 176.360 175.900 0.023 0.000 1.025 227 Y CA -1.109 57.018 58.100 0.044 0.000 1.082 227 Y CB 1.501 40.026 38.460 0.108 0.000 1.264 227 Y HN -0.114 nan 8.280 nan 0.000 0.478 228 E N 0.463 120.762 120.200 0.165 0.000 2.442 228 E HA 0.709 5.058 4.350 -0.002 0.000 0.271 228 E C -1.992 174.665 176.600 0.094 0.000 1.002 228 E CA -1.058 55.403 56.400 0.100 0.000 0.864 228 E CB 1.949 31.671 29.700 0.036 0.000 1.573 228 E HN 0.492 nan 8.360 nan 0.000 0.456 229 L N 0.710 121.983 121.223 0.082 0.000 2.342 229 L HA 0.491 4.829 4.340 -0.002 0.000 0.271 229 L C -0.437 176.505 176.870 0.119 0.000 1.008 229 L CA -1.159 53.743 54.840 0.103 0.000 0.818 229 L CB 1.576 43.714 42.059 0.130 0.000 1.296 229 L HN 0.389 nan 8.230 nan 0.000 0.427 230 L N 1.818 123.153 121.223 0.187 0.000 2.265 230 L HA 0.376 4.715 4.340 -0.002 0.000 0.288 230 L C -0.455 176.658 176.870 0.404 0.000 1.058 230 L CA -0.389 54.612 54.840 0.269 0.000 0.809 230 L CB 1.233 43.523 42.059 0.386 0.000 1.179 230 L HN 0.700 nan 8.230 nan 0.000 0.429 231 c N 3.145 121.890 118.600 0.241 0.000 2.362 231 c HA 0.253 4.822 4.570 -0.002 0.000 0.363 231 c C 1.977 176.088 174.090 0.036 0.000 1.220 231 c CA -0.752 55.681 56.329 0.172 0.000 2.379 231 c CB 1.146 43.709 42.510 0.088 0.000 2.351 231 c HN 0.809 nan 8.230 nan 0.000 0.582 232 L N 1.350 122.503 121.223 -0.116 0.000 2.201 232 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 232 L C 1.852 178.643 176.870 -0.131 0.000 1.105 232 L CA 1.392 56.068 54.840 -0.275 0.000 0.775 232 L CB -0.426 41.454 42.059 -0.298 0.000 0.913 232 L HN 0.813 nan 8.230 nan 0.000 0.440 233 D N -0.490 119.875 120.400 -0.059 0.000 2.319 233 D HA 0.049 4.688 4.640 -0.002 0.000 0.230 233 D C 1.309 177.604 176.300 -0.007 0.000 1.094 233 D CA 0.594 54.576 54.000 -0.030 0.000 0.856 233 D CB 0.074 40.863 40.800 -0.018 0.000 0.915 233 D HN 0.215 nan 8.370 nan 0.000 0.517 234 G N -0.118 108.685 108.800 0.006 0.000 2.132 234 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.234 234 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.234 234 G C 0.397 175.318 174.900 0.034 0.000 0.989 234 G CA 0.559 45.677 45.100 0.030 0.000 0.676 234 G HN 0.804 nan 8.290 nan 0.000 0.522 235 T N -2.828 111.745 114.554 0.033 0.000 2.905 235 T HA 0.832 5.181 4.350 -0.002 0.000 0.283 235 T C -0.049 174.673 174.700 0.038 0.000 1.031 235 T CA -0.855 61.261 62.100 0.027 0.000 1.002 235 T CB 2.250 71.128 68.868 0.017 0.000 1.200 235 T HN 0.395 nan 8.240 nan 0.000 0.560 236 R N 0.154 120.666 120.500 0.020 0.000 2.740 236 R HA 0.624 4.963 4.340 -0.002 0.000 0.282 236 R C -0.583 175.730 176.300 0.022 0.000 0.969 236 R CA -0.752 55.361 56.100 0.022 0.000 0.918 236 R CB 2.056 32.347 30.300 -0.015 0.000 1.175 236 R HN 0.649 nan 8.270 nan 0.000 0.464 237 Q N 1.343 121.164 119.800 0.035 0.000 2.495 237 Q HA 0.432 4.771 4.340 -0.002 0.000 0.287 237 Q C -2.561 173.460 176.000 0.035 0.000 1.078 237 Q CA -2.316 53.502 55.803 0.025 0.000 0.793 237 Q CB 2.745 31.495 28.738 0.019 0.000 1.459 237 Q HN 0.294 nan 8.270 nan 0.000 0.422 238 P HA -0.055 nan 4.420 nan 0.000 0.270 238 P C 0.537 177.875 177.300 0.064 0.000 1.223 238 P CA -0.002 63.121 63.100 0.039 0.000 0.785 238 P CB 0.614 32.327 31.700 0.021 0.000 0.923 239 V N 1.331 121.297 119.914 0.087 0.000 2.324 239 V HA -0.242 3.877 4.120 -0.002 0.000 0.250 239 V C 1.404 177.594 176.094 0.160 0.000 1.060 239 V CA 2.101 64.469 62.300 0.114 0.000 1.042 239 V CB -0.942 30.937 31.823 0.094 0.000 0.650 239 V HN 0.602 nan 8.190 nan 0.000 0.450 240 D N -0.251 120.214 120.400 0.109 0.000 2.378 240 D HA -0.028 4.611 4.640 -0.002 0.000 0.227 240 D C 1.645 177.909 176.300 -0.060 0.000 1.012 240 D CA 0.660 54.725 54.000 0.108 0.000 0.905 240 D CB 0.049 40.881 40.800 0.053 0.000 0.895 240 D HN 0.415 nan 8.370 nan 0.000 0.532 241 S N 0.638 116.303 115.700 -0.059 0.000 2.685 241 S HA 0.017 4.486 4.470 -0.002 0.000 0.240 241 S C 1.277 175.739 174.600 -0.231 0.000 0.967 241 S CA -0.594 57.498 58.200 -0.180 0.000 1.009 241 S CB -0.573 62.575 63.200 -0.087 0.000 0.776 241 S HN 0.407 nan 8.310 nan 0.000 0.467 242 Y N 1.612 121.864 120.300 -0.079 0.000 2.256 242 Y HA -0.018 4.531 4.550 -0.002 0.000 0.288 242 Y C 1.817 177.530 175.900 -0.311 0.000 1.155 242 Y CA 0.825 58.844 58.100 -0.136 0.000 1.203 242 Y CB -0.635 37.764 38.460 -0.102 0.000 0.980 242 Y HN 0.067 nan 8.280 nan 0.000 0.530 243 K N 0.230 120.133 120.400 -0.829 0.000 2.113 243 K HA -0.135 4.184 4.320 -0.002 0.000 0.208 243 K C 1.548 177.979 176.600 -0.282 0.000 1.047 243 K CA 2.042 57.977 56.287 -0.586 0.000 0.928 243 K CB -0.353 31.845 32.500 -0.504 0.000 0.716 243 K HN 0.638 nan 8.250 nan 0.000 0.446 244 T N -3.380 111.051 114.554 -0.205 0.000 3.176 244 T HA 0.155 4.504 4.350 -0.002 0.000 0.263 244 T C 0.350 175.030 174.700 -0.033 0.000 1.021 244 T CA -0.535 61.508 62.100 -0.096 0.000 0.905 244 T CB -0.037 68.780 68.868 -0.085 0.000 1.057 244 T HN 0.137 nan 8.240 nan 0.000 0.558 245 c N 3.113 121.709 118.600 -0.006 0.000 3.392 245 c HA 0.595 5.164 4.570 -0.002 0.000 0.217 245 c C -0.728 173.479 174.090 0.195 0.000 1.222 245 c CA -0.833 55.550 56.329 0.089 0.000 1.200 245 c CB -1.814 40.746 42.510 0.084 0.000 1.818 245 c HN 0.828 nan 8.230 nan 0.000 0.586 246 N N -0.885 117.956 118.700 0.234 0.000 2.455 246 N HA 0.652 5.390 4.740 -0.002 0.000 0.278 246 N C -0.187 175.626 175.510 0.506 0.000 1.291 246 N CA -0.765 52.514 53.050 0.381 0.000 0.780 246 N CB 0.691 39.361 38.487 0.305 0.000 1.520 246 N HN 0.165 nan 8.380 nan 0.000 0.486 247 W N -0.004 121.394 121.300 0.163 0.000 2.996 247 W HA 0.663 5.322 4.660 -0.001 0.000 0.270 247 W C 0.097 176.675 176.519 0.098 0.000 1.280 247 W CA 0.488 57.908 57.345 0.125 0.000 1.549 247 W CB -0.314 29.228 29.460 0.136 0.000 1.079 247 W HN 0.850 nan 8.180 nan 0.000 0.629 248 A N -0.212 122.815 122.820 0.345 0.000 2.550 248 A HA 0.575 4.894 4.320 -0.002 0.000 0.295 248 A C -1.289 176.410 177.584 0.193 0.000 1.001 248 A CA -1.080 51.082 52.037 0.208 0.000 0.660 248 A CB 0.574 19.656 19.000 0.137 0.000 1.308 248 A HN -0.038 nan 8.150 nan 0.000 0.426 249 R N 0.743 121.286 120.500 0.071 0.000 2.312 249 R HA 0.676 5.015 4.340 -0.002 0.000 0.311 249 R C -1.287 174.899 176.300 -0.189 0.000 1.004 249 R CA -0.183 55.829 56.100 -0.147 0.000 0.902 249 R CB 1.220 31.393 30.300 -0.212 0.000 1.073 249 R HN 0.639 nan 8.270 nan 0.000 0.457 250 V N 4.719 124.435 119.914 -0.330 0.000 2.547 250 V HA 0.405 4.524 4.120 -0.002 0.000 0.299 250 V C 0.946 176.783 176.094 -0.428 0.000 1.040 250 V CA -0.100 61.964 62.300 -0.394 0.000 0.913 250 V CB 1.455 32.857 31.823 -0.701 0.000 0.992 250 V HN 1.079 nan 8.190 nan 0.000 0.449 251 A N 3.796 126.452 122.820 -0.273 0.000 1.855 251 A HA 0.404 4.723 4.320 -0.002 0.000 0.215 251 A C 1.388 178.868 177.584 -0.174 0.000 1.191 251 A CA 1.386 53.312 52.037 -0.184 0.000 0.613 251 A CB -0.595 18.344 19.000 -0.102 0.000 0.829 251 A HN 2.309 nan 8.150 nan 0.000 0.442 252 A N 0.000 122.721 122.820 -0.165 0.000 2.254 252 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 252 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 252 A CB 0.000 19.061 19.000 0.102 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486