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 1hv5_1_E DATA FIRST_RESID 101 DATA SEQUENCE MFVLSGGRWE KTDLTYRILR FPWQLVREQV RQTVAEALQV WSEVTPLTFT DATA SEQUENCE EVHEGRADIM IDFARYWHGD NLPFDGPGGI LAHAFFPKTH REGDVHFDYD DATA SEQUENCE ETWTIGDNQG TDLLQVAAHE FGHVLGLQHT TAAKALMSPF YTFRYPLSLS DATA SEQUENCE PDDRRGIQHL YGRPQ 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 175.972 176.300 -0.546 0.000 1.140 101 M CA 0.000 55.083 55.300 -0.362 0.000 0.988 101 M CB 0.000 32.315 32.600 -0.475 0.000 1.302 102 F N 0.947 120.961 119.950 0.106 0.000 2.546 102 F HA 0.754 5.281 4.527 0.000 0.000 0.320 102 F C -0.387 175.629 175.800 0.360 0.000 1.076 102 F CA -0.900 57.229 58.000 0.215 0.000 0.928 102 F CB 2.082 41.182 39.000 0.167 0.000 1.189 102 F HN -0.151 nan 8.300 nan 0.000 0.465 103 V N 3.477 123.717 119.914 0.544 0.000 3.007 103 V HA 0.610 4.731 4.120 0.001 0.000 0.311 103 V C -1.804 174.263 176.094 -0.046 0.000 1.120 103 V CA -0.884 61.581 62.300 0.275 0.000 0.980 103 V CB 2.245 34.129 31.823 0.102 0.000 1.033 103 V HN 0.618 nan 8.190 nan 0.000 0.429 104 L N 6.149 127.072 121.223 -0.501 0.000 2.287 104 L HA 0.764 5.105 4.340 0.001 0.000 0.280 104 L C -0.113 176.464 176.870 -0.488 0.000 1.055 104 L CA 0.496 54.786 54.840 -0.917 0.000 0.863 104 L CB 0.670 41.880 42.059 -1.416 0.000 1.245 104 L HN 0.860 nan 8.230 nan 0.000 0.432 105 S N 1.785 117.257 115.700 -0.380 0.000 2.541 105 S HA 0.784 5.254 4.470 0.001 0.000 0.280 105 S C 0.585 175.040 174.600 -0.243 0.000 1.112 105 S CA -0.159 57.867 58.200 -0.291 0.000 0.925 105 S CB 1.721 64.731 63.200 -0.317 0.000 1.067 105 S HN 1.402 nan 8.310 nan 0.000 0.479 106 G N 0.990 109.668 108.800 -0.202 0.000 2.184 106 G HA2 0.112 4.072 3.960 0.001 0.000 0.264 106 G HA3 0.112 4.072 3.960 0.001 0.000 0.264 106 G C 1.337 176.147 174.900 -0.150 0.000 0.975 106 G CA 0.802 45.805 45.100 -0.161 0.000 0.642 106 G HN 2.533 nan 8.290 nan 0.000 0.536 107 G N -1.112 107.572 108.800 -0.193 0.000 2.175 107 G HA2 -0.150 3.810 3.960 0.001 0.000 0.244 107 G HA3 -0.150 3.810 3.960 0.001 0.000 0.244 107 G C 0.225 175.007 174.900 -0.196 0.000 0.982 107 G CA 1.254 46.243 45.100 -0.184 0.000 0.641 107 G HN 1.574 nan 8.290 nan 0.000 0.527 108 R N -0.697 119.680 120.500 -0.204 0.000 2.670 108 R HA 0.567 4.907 4.340 0.001 0.000 0.289 108 R C -0.863 175.338 176.300 -0.165 0.000 0.965 108 R CA -1.194 54.829 56.100 -0.128 0.000 0.899 108 R CB 0.849 31.121 30.300 -0.047 0.000 1.173 108 R HN 0.102 nan 8.270 nan 0.000 0.456 109 W N 4.065 125.353 121.300 -0.020 0.000 2.437 109 W HA 0.202 4.862 4.660 0.001 0.000 0.312 109 W C 0.035 176.600 176.519 0.076 0.000 1.242 109 W CA -0.244 57.112 57.345 0.018 0.000 1.340 109 W CB 0.750 30.187 29.460 -0.038 0.000 1.327 109 W HN 0.306 nan 8.180 nan 0.000 0.476 110 E N 2.861 123.222 120.200 0.270 0.000 2.227 110 E HA 0.323 4.673 4.350 0.001 0.000 0.268 110 E C -0.141 176.641 176.600 0.303 0.000 0.990 110 E CA -1.164 55.366 56.400 0.215 0.000 0.856 110 E CB 0.942 30.690 29.700 0.079 0.000 1.159 110 E HN 0.132 nan 8.360 nan 0.000 0.401 111 K N -0.578 119.948 120.400 0.210 0.000 2.090 111 K HA 0.270 4.590 4.320 0.001 0.000 0.250 111 K C 0.757 177.365 176.600 0.012 0.000 1.004 111 K CA -0.598 55.721 56.287 0.053 0.000 0.919 111 K CB 0.022 32.507 32.500 -0.025 0.000 1.045 111 K HN 0.489 nan 8.250 nan 0.000 0.471 112 T N -3.475 111.027 114.554 -0.087 0.000 3.054 112 T HA 0.162 4.512 4.350 0.001 0.000 0.255 112 T C -0.529 174.046 174.700 -0.208 0.000 1.035 112 T CA -0.412 61.642 62.100 -0.076 0.000 0.941 112 T CB -0.207 68.634 68.868 -0.045 0.000 1.026 112 T HN 0.399 nan 8.240 nan 0.000 0.533 113 D N 2.093 122.375 120.400 -0.197 0.000 2.373 113 D HA 0.521 5.162 4.640 0.001 0.000 0.227 113 D C -0.141 176.062 176.300 -0.161 0.000 1.091 113 D CA -0.263 53.611 54.000 -0.211 0.000 0.840 113 D CB 1.450 42.152 40.800 -0.163 0.000 1.060 113 D HN 0.374 nan 8.370 nan 0.000 0.502 114 L N 0.901 121.995 121.223 -0.215 0.000 2.286 114 L HA 0.608 4.949 4.340 0.001 0.000 0.265 114 L C 0.774 177.687 176.870 0.071 0.000 1.012 114 L CA -0.927 53.882 54.840 -0.052 0.000 0.818 114 L CB 1.891 43.950 42.059 -0.001 0.000 1.337 114 L HN 0.271 nan 8.230 nan 0.000 0.438 115 T N -2.068 112.560 114.554 0.123 0.000 2.924 115 T HA 0.726 5.076 4.350 0.001 0.000 0.291 115 T C -0.978 173.845 174.700 0.205 0.000 1.045 115 T CA -0.651 61.515 62.100 0.111 0.000 1.015 115 T CB 1.918 70.793 68.868 0.012 0.000 1.103 115 T HN 0.578 nan 8.240 nan 0.000 0.496 116 Y N -1.123 119.177 120.300 -0.000 0.000 2.597 116 Y HA 0.848 5.398 4.550 0.001 0.000 0.340 116 Y C -0.935 174.920 175.900 -0.075 0.000 1.097 116 Y CA -1.528 56.544 58.100 -0.048 0.000 1.037 116 Y CB 1.666 40.056 38.460 -0.117 0.000 1.305 116 Y HN 1.014 nan 8.280 nan 0.000 0.463 117 R N 2.443 122.951 120.500 0.012 0.000 2.584 117 R HA 0.669 5.009 4.340 0.001 0.000 0.276 117 R C -2.178 174.150 176.300 0.047 0.000 1.046 117 R CA -0.687 55.366 56.100 -0.079 0.000 0.906 117 R CB 1.655 31.910 30.300 -0.076 0.000 1.215 117 R HN 0.912 nan 8.270 nan 0.000 0.449 118 I N 7.048 127.626 120.570 0.013 0.000 2.306 118 I HA 0.117 4.288 4.170 0.001 0.000 0.288 118 I C 1.064 177.169 176.117 -0.019 0.000 1.036 118 I CA -0.400 60.881 61.300 -0.033 0.000 1.221 118 I CB 1.284 39.154 38.000 -0.216 0.000 1.385 118 I HN 0.659 nan 8.210 nan 0.000 0.472 119 L N 5.404 126.647 121.223 0.033 0.000 1.973 119 L HA 0.030 4.370 4.340 0.001 0.000 0.208 119 L C 1.033 177.989 176.870 0.144 0.000 1.073 119 L CA 1.325 56.218 54.840 0.089 0.000 0.746 119 L CB -0.282 41.827 42.059 0.083 0.000 0.891 119 L HN 0.548 nan 8.230 nan 0.000 0.433 120 R N -1.399 119.178 120.500 0.130 0.000 2.807 120 R HA 0.517 4.857 4.340 0.001 0.000 0.276 120 R C -1.457 174.928 176.300 0.141 0.000 0.979 120 R CA -0.748 55.493 56.100 0.234 0.000 0.928 120 R CB 1.879 32.298 30.300 0.197 0.000 1.191 120 R HN -0.203 nan 8.270 nan 0.000 0.471 121 F N 1.337 121.325 119.950 0.064 0.000 2.497 121 F HA 0.500 5.027 4.527 0.001 0.000 0.331 121 F C -1.686 173.906 175.800 -0.347 0.000 1.060 121 F CA -2.437 55.434 58.000 -0.214 0.000 0.989 121 F CB 0.680 39.598 39.000 -0.138 0.000 1.245 121 F HN 0.280 nan 8.300 nan 0.000 0.486 122 P HA 0.018 nan 4.420 nan 0.000 0.276 122 P C 0.213 177.461 177.300 -0.087 0.000 1.244 122 P CA -0.333 62.473 63.100 -0.489 0.000 0.801 122 P CB 0.920 32.073 31.700 -0.912 0.000 1.006 123 W N 2.170 123.412 121.300 -0.097 0.000 2.658 123 W HA 0.024 4.685 4.660 0.000 0.000 0.263 123 W C 0.531 177.016 176.519 -0.056 0.000 1.274 123 W CA 0.330 57.660 57.345 -0.025 0.000 1.343 123 W CB -1.306 28.167 29.460 0.021 0.000 1.106 123 W HN 0.237 nan 8.180 nan 0.000 0.615 124 Q N 1.471 120.748 119.800 -0.872 0.000 2.435 124 Q HA 0.168 4.509 4.340 0.001 0.000 0.207 124 Q C 0.561 176.369 176.000 -0.321 0.000 0.956 124 Q CA 0.853 56.196 55.803 -0.766 0.000 0.917 124 Q CB -0.162 28.020 28.738 -0.927 0.000 0.997 124 Q HN 0.263 nan 8.270 nan 0.000 0.497 125 L N -0.268 120.820 121.223 -0.226 0.000 2.346 125 L HA 0.459 4.800 4.340 0.001 0.000 0.274 125 L C -0.396 176.430 176.870 -0.074 0.000 1.007 125 L CA -1.412 53.350 54.840 -0.130 0.000 0.818 125 L CB 1.747 43.729 42.059 -0.129 0.000 1.284 125 L HN -0.155 nan 8.230 nan 0.000 0.424 126 V N 3.164 123.047 119.914 -0.053 0.000 2.585 126 V HA 0.046 4.166 4.120 0.001 0.000 0.296 126 V C 1.457 177.525 176.094 -0.043 0.000 1.035 126 V CA 0.150 62.421 62.300 -0.048 0.000 1.084 126 V CB 0.817 32.618 31.823 -0.036 0.000 0.953 126 V HN 0.790 nan 8.190 nan 0.000 0.483 127 R N 2.951 123.382 120.500 -0.115 0.000 2.119 127 R HA -0.217 4.123 4.340 0.001 0.000 0.246 127 R C 2.019 178.332 176.300 0.021 0.000 1.146 127 R CA 2.103 58.099 56.100 -0.174 0.000 0.962 127 R CB -0.313 29.636 30.300 -0.585 0.000 0.863 127 R HN 0.918 nan 8.270 nan 0.000 0.442 128 E N 1.094 121.289 120.200 -0.008 0.000 2.118 128 E HA -0.215 4.135 4.350 0.001 0.000 0.195 128 E C 1.852 178.493 176.600 0.067 0.000 0.992 128 E CA 1.617 58.041 56.400 0.040 0.000 0.804 128 E CB -0.008 29.700 29.700 0.014 0.000 0.741 128 E HN 0.374 nan 8.360 nan 0.000 0.458 129 Q N -0.656 119.171 119.800 0.045 0.000 2.119 129 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 129 Q C 2.254 178.287 176.000 0.056 0.000 0.972 129 Q CA 1.404 57.232 55.803 0.041 0.000 0.847 129 Q CB 0.109 28.855 28.738 0.012 0.000 0.903 129 Q HN 0.226 nan 8.270 nan 0.000 0.433 130 V N 0.885 120.849 119.914 0.084 0.000 2.427 130 V HA -0.254 3.867 4.120 0.001 0.000 0.248 130 V C 2.176 178.344 176.094 0.123 0.000 1.051 130 V CA 1.675 64.020 62.300 0.076 0.000 1.048 130 V CB -0.453 31.454 31.823 0.141 0.000 0.666 130 V HN 0.288 nan 8.190 nan 0.000 0.456 131 R N -0.366 120.263 120.500 0.214 0.000 2.073 131 R HA -0.182 4.158 4.340 0.001 0.000 0.234 131 R C 2.440 178.834 176.300 0.157 0.000 1.134 131 R CA 1.727 57.959 56.100 0.221 0.000 0.952 131 R CB -0.340 30.113 30.300 0.254 0.000 0.850 131 R HN 0.563 nan 8.270 nan 0.000 0.433 132 Q N -0.521 119.350 119.800 0.119 0.000 2.167 132 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 132 Q C 1.962 178.006 176.000 0.073 0.000 0.970 132 Q CA 1.696 57.554 55.803 0.092 0.000 0.855 132 Q CB 0.077 28.859 28.738 0.074 0.000 0.911 132 Q HN 0.316 nan 8.270 nan 0.000 0.438 133 T N 0.208 114.800 114.554 0.064 0.000 2.746 133 T HA -0.115 4.235 4.350 0.001 0.000 0.267 133 T C 1.941 176.672 174.700 0.052 0.000 1.039 133 T CA 1.192 63.319 62.100 0.046 0.000 1.142 133 T CB -0.166 68.711 68.868 0.015 0.000 0.866 133 T HN 0.057 nan 8.240 nan 0.000 0.444 134 V N 1.648 121.601 119.914 0.066 0.000 2.343 134 V HA -0.183 3.937 4.120 0.001 0.000 0.247 134 V C 2.832 178.910 176.094 -0.027 0.000 1.051 134 V CA 1.733 64.093 62.300 0.100 0.000 1.036 134 V CB -1.149 30.736 31.823 0.104 0.000 0.654 134 V HN 0.527 nan 8.190 nan 0.000 0.451 135 A N -0.489 122.329 122.820 -0.004 0.000 1.873 135 A HA -0.262 4.058 4.320 0.001 0.000 0.215 135 A C 2.302 179.872 177.584 -0.023 0.000 1.186 135 A CA 1.902 53.923 52.037 -0.026 0.000 0.616 135 A CB -0.523 18.528 19.000 0.085 0.000 0.823 135 A HN 0.603 nan 8.150 nan 0.000 0.442 136 E N -0.232 119.977 120.200 0.016 0.000 2.110 136 E HA -0.116 4.234 4.350 0.001 0.000 0.193 136 E C 2.006 178.606 176.600 -0.001 0.000 0.988 136 E CA 0.956 57.361 56.400 0.009 0.000 0.804 136 E CB -0.200 29.512 29.700 0.020 0.000 0.745 136 E HN 0.548 nan 8.360 nan 0.000 0.458 137 A N 0.325 123.175 122.820 0.049 0.000 2.016 137 A HA -0.063 4.257 4.320 0.001 0.000 0.217 137 A C 1.949 179.649 177.584 0.194 0.000 1.162 137 A CA 0.533 52.648 52.037 0.130 0.000 0.662 137 A CB -0.182 18.962 19.000 0.240 0.000 0.812 137 A HN 0.259 nan 8.150 nan 0.000 0.450 138 L N -0.412 120.800 121.223 -0.017 0.000 2.095 138 L HA -0.084 4.256 4.340 0.001 0.000 0.204 138 L C 2.516 179.362 176.870 -0.039 0.000 1.080 138 L CA 2.030 56.685 54.840 -0.309 0.000 0.759 138 L CB -0.874 40.653 42.059 -0.888 0.000 0.914 138 L HN 0.589 nan 8.230 nan 0.000 0.439 139 Q N -1.070 118.724 119.800 -0.010 0.000 2.226 139 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 139 Q C 2.273 178.268 176.000 -0.009 0.000 0.975 139 Q CA 1.489 57.316 55.803 0.040 0.000 0.866 139 Q CB -0.029 28.721 28.738 0.020 0.000 0.915 139 Q HN 0.362 nan 8.270 nan 0.000 0.440 140 V N -0.340 119.506 119.914 -0.113 0.000 2.490 140 V HA -0.224 3.896 4.120 0.001 0.000 0.250 140 V C 1.051 176.946 176.094 -0.332 0.000 1.061 140 V CA 1.814 63.944 62.300 -0.284 0.000 1.064 140 V CB -0.362 31.183 31.823 -0.464 0.000 0.670 140 V HN 0.534 nan 8.190 nan 0.000 0.461 141 W N 0.098 121.400 121.300 0.003 0.000 2.576 141 W HA 0.012 4.672 4.660 0.000 0.000 0.275 141 W C 2.816 179.357 176.519 0.037 0.000 1.241 141 W CA 0.982 58.335 57.345 0.013 0.000 1.328 141 W CB -0.454 29.003 29.460 -0.005 0.000 1.092 141 W HN 0.360 nan 8.180 nan 0.000 0.586 142 S N 0.032 115.906 115.700 0.289 0.000 2.489 142 S HA -0.089 4.381 4.470 0.001 0.000 0.228 142 S C 1.356 176.013 174.600 0.095 0.000 0.995 142 S CA 0.964 59.281 58.200 0.194 0.000 0.934 142 S CB -0.393 62.950 63.200 0.238 0.000 0.771 142 S HN 0.336 nan 8.310 nan 0.000 0.522 143 E N 1.263 121.504 120.200 0.068 0.000 2.077 143 E HA -0.096 4.255 4.350 0.001 0.000 0.193 143 E C 1.927 178.548 176.600 0.036 0.000 0.989 143 E CA 1.604 58.022 56.400 0.031 0.000 0.800 143 E CB -0.311 29.386 29.700 -0.004 0.000 0.746 143 E HN 0.665 nan 8.360 nan 0.000 0.452 144 V N -0.974 118.971 119.914 0.053 0.000 3.633 144 V HA 0.110 4.231 4.120 0.001 0.000 0.283 144 V C 0.638 176.788 176.094 0.092 0.000 1.305 144 V CA 0.549 62.887 62.300 0.064 0.000 1.153 144 V CB -0.745 31.118 31.823 0.067 0.000 0.950 144 V HN 0.163 nan 8.190 nan 0.000 0.432 145 T N -3.623 110.985 114.554 0.090 0.000 2.693 145 T HA 0.640 4.991 4.350 0.001 0.000 0.278 145 T C -2.673 172.059 174.700 0.053 0.000 0.994 145 T CA -1.257 60.901 62.100 0.096 0.000 1.033 145 T CB 1.562 70.496 68.868 0.110 0.000 1.342 145 T HN 0.039 nan 8.240 nan 0.000 0.538 146 P HA 0.358 nan 4.420 nan 0.000 0.257 146 P C 0.169 177.431 177.300 -0.064 0.000 1.241 146 P CA -0.245 62.861 63.100 0.009 0.000 0.816 146 P CB -0.061 31.663 31.700 0.041 0.000 1.150 147 L N 0.513 121.667 121.223 -0.116 0.000 2.514 147 L HA 0.107 4.447 4.340 0.001 0.000 0.280 147 L C 0.733 177.388 176.870 -0.358 0.000 1.223 147 L CA 0.741 55.387 54.840 -0.323 0.000 0.864 147 L CB -0.206 41.573 42.059 -0.466 0.000 1.118 147 L HN 0.069 nan 8.230 nan 0.000 0.494 148 T N -0.896 113.339 114.554 -0.532 0.000 2.903 148 T HA 0.693 5.043 4.350 0.001 0.000 0.299 148 T C -0.792 173.544 174.700 -0.606 0.000 1.093 148 T CA -0.740 61.144 62.100 -0.361 0.000 1.002 148 T CB 1.599 70.363 68.868 -0.174 0.000 1.127 148 T HN 0.143 nan 8.240 nan 0.000 0.488 149 F N 0.507 120.464 119.950 0.012 0.000 2.547 149 F HA 0.631 5.158 4.527 0.001 0.000 0.316 149 F C 0.248 176.147 175.800 0.165 0.000 1.121 149 F CA -0.595 57.453 58.000 0.080 0.000 0.911 149 F CB 2.794 41.792 39.000 -0.003 0.000 1.179 149 F HN 0.641 nan 8.300 nan 0.000 0.443 150 T N 1.783 116.519 114.554 0.303 0.000 2.824 150 T HA 0.272 4.622 4.350 0.001 0.000 0.282 150 T C -0.767 173.814 174.700 -0.199 0.000 0.993 150 T CA -0.800 61.359 62.100 0.098 0.000 0.967 150 T CB 1.718 70.599 68.868 0.021 0.000 0.960 150 T HN 0.597 nan 8.240 nan 0.000 0.441 151 E N 2.532 122.467 120.200 -0.441 0.000 2.313 151 E HA 0.482 4.832 4.350 0.001 0.000 0.276 151 E C -0.309 175.976 176.600 -0.526 0.000 1.031 151 E CA -0.732 55.107 56.400 -0.935 0.000 0.857 151 E CB 0.672 29.898 29.700 -0.790 0.000 1.040 151 E HN 0.501 nan 8.360 nan 0.000 0.408 152 V N 1.992 121.569 119.914 -0.563 0.000 3.046 152 V HA 0.452 4.572 4.120 0.001 0.000 0.316 152 V C -0.545 175.236 176.094 -0.523 0.000 1.104 152 V CA -0.647 61.447 62.300 -0.342 0.000 1.006 152 V CB 1.707 33.433 31.823 -0.163 0.000 1.058 152 V HN 0.844 nan 8.190 nan 0.000 0.440 153 H N 0.642 119.689 119.070 -0.037 0.000 2.662 153 H HA 0.519 5.075 4.556 0.001 0.000 0.268 153 H C -0.155 175.182 175.328 0.015 0.000 1.152 153 H CA 0.213 56.261 56.048 0.001 0.000 1.072 153 H CB 0.341 30.111 29.762 0.014 0.000 1.660 153 H HN 0.931 nan 8.280 nan 0.000 0.584 154 E N -1.587 118.655 120.200 0.070 0.000 2.422 154 E HA 0.511 4.861 4.350 0.001 0.000 0.280 154 E C -0.014 176.603 176.600 0.028 0.000 1.091 154 E CA -1.042 55.393 56.400 0.057 0.000 0.849 154 E CB 1.074 30.813 29.700 0.065 0.000 1.353 154 E HN 0.148 nan 8.360 nan 0.000 0.449 155 G N 0.648 109.465 108.800 0.028 0.000 2.697 155 G HA2 -0.256 3.705 3.960 0.001 0.000 0.240 155 G HA3 -0.256 3.705 3.960 0.001 0.000 0.240 155 G C -0.863 174.042 174.900 0.008 0.000 1.346 155 G CA -0.156 44.956 45.100 0.019 0.000 0.887 155 G HN 0.572 nan 8.290 nan 0.000 0.569 156 R N 0.071 120.575 120.500 0.006 0.000 2.338 156 R HA 0.657 4.997 4.340 0.001 0.000 0.317 156 R C 0.612 176.915 176.300 0.005 0.000 0.968 156 R CA 0.064 56.162 56.100 -0.003 0.000 0.849 156 R CB 1.560 31.856 30.300 -0.007 0.000 1.128 156 R HN 1.011 nan 8.270 nan 0.000 0.448 157 A N 1.488 124.309 122.820 0.002 0.000 2.247 157 A HA 0.232 4.553 4.320 0.001 0.000 0.313 157 A C 0.321 177.928 177.584 0.038 0.000 1.109 157 A CA -0.631 51.415 52.037 0.015 0.000 0.890 157 A CB 0.523 19.525 19.000 0.003 0.000 1.239 157 A HN 0.727 nan 8.150 nan 0.000 0.506 158 D N -0.571 119.867 120.400 0.062 0.000 2.264 158 D HA 0.010 4.650 4.640 0.001 0.000 0.208 158 D C -0.016 176.331 176.300 0.079 0.000 0.966 158 D CA 1.622 55.668 54.000 0.078 0.000 0.864 158 D CB 0.025 40.883 40.800 0.097 0.000 0.933 158 D HN 0.410 nan 8.370 nan 0.000 0.499 159 I N 1.201 121.819 120.570 0.079 0.000 2.500 159 I HA 0.129 4.300 4.170 0.001 0.000 0.286 159 I C -0.618 175.529 176.117 0.049 0.000 1.063 159 I CA -0.438 60.888 61.300 0.043 0.000 1.062 159 I CB 1.989 39.992 38.000 0.005 0.000 1.223 159 I HN -0.343 nan 8.210 nan 0.000 0.435 160 M N 7.208 126.809 119.600 0.001 0.000 2.088 160 M HA 0.506 4.987 4.480 0.001 0.000 0.346 160 M C -0.486 175.837 176.300 0.039 0.000 1.111 160 M CA -0.298 55.013 55.300 0.018 0.000 1.017 160 M CB 1.060 33.653 32.600 -0.012 0.000 1.568 160 M HN 0.388 nan 8.290 nan 0.000 0.445 161 I N 2.402 123.027 120.570 0.093 0.000 2.392 161 I HA 0.406 4.576 4.170 0.001 0.000 0.295 161 I C -0.304 175.879 176.117 0.109 0.000 0.985 161 I CA -0.250 61.120 61.300 0.117 0.000 1.221 161 I CB 1.688 39.810 38.000 0.204 0.000 1.366 161 I HN 0.538 nan 8.210 nan 0.000 0.467 162 D N 4.330 124.786 120.400 0.093 0.000 2.655 162 D HA 0.481 5.122 4.640 0.001 0.000 0.229 162 D C -1.626 174.624 176.300 -0.083 0.000 1.229 162 D CA -0.380 53.654 54.000 0.058 0.000 0.807 162 D CB 1.651 42.447 40.800 -0.007 0.000 1.514 162 D HN 0.159 nan 8.370 nan 0.000 0.444 163 F N 1.268 121.238 119.950 0.033 0.000 2.402 163 F HA 0.756 5.283 4.527 0.001 0.000 0.355 163 F C 0.486 176.289 175.800 0.005 0.000 1.123 163 F CA -0.332 57.719 58.000 0.085 0.000 1.021 163 F CB 1.888 40.987 39.000 0.166 0.000 1.160 163 F HN 0.384 nan 8.300 nan 0.000 0.451 164 A N 4.200 127.061 122.820 0.068 0.000 2.532 164 A HA 0.963 5.283 4.320 0.001 0.000 0.290 164 A C -1.180 176.448 177.584 0.073 0.000 1.143 164 A CA -1.078 50.932 52.037 -0.044 0.000 0.728 164 A CB 1.883 20.658 19.000 -0.374 0.000 1.317 164 A HN 0.786 nan 8.150 nan 0.000 0.414 165 R N 0.146 120.740 120.500 0.156 0.000 2.621 165 R HA 0.720 5.060 4.340 0.001 0.000 0.292 165 R C -0.850 175.725 176.300 0.458 0.000 0.969 165 R CA -0.551 55.687 56.100 0.228 0.000 0.887 165 R CB 0.743 31.185 30.300 0.236 0.000 1.180 165 R HN 0.866 nan 8.270 nan 0.000 0.450 166 Y N -0.182 120.361 120.300 0.405 0.000 2.914 166 Y HA -0.369 4.182 4.550 0.000 0.000 0.465 166 Y C 0.006 176.044 175.900 0.229 0.000 1.209 166 Y CA 0.798 59.036 58.100 0.231 0.000 2.458 166 Y CB -0.540 38.082 38.460 0.271 0.000 1.245 166 Y HN 0.623 nan 8.280 nan 0.000 0.635 167 W N 4.461 126.032 121.300 0.451 0.000 2.598 167 W HA -0.125 4.536 4.660 0.000 0.000 0.410 167 W C 0.905 177.564 176.519 0.234 0.000 0.894 167 W CA 1.779 59.244 57.345 0.200 0.000 0.987 167 W CB -0.971 28.553 29.460 0.106 0.000 1.063 167 W HN 0.517 nan 8.180 nan 0.000 0.617 168 H N 1.102 120.307 119.070 0.225 0.000 2.665 168 H HA 0.325 4.881 4.556 0.000 0.000 0.248 168 H C 1.297 176.704 175.328 0.132 0.000 1.175 168 H CA -0.343 55.803 56.048 0.163 0.000 0.952 168 H CB 0.026 29.855 29.762 0.111 0.000 1.883 168 H HN 0.476 nan 8.280 nan 0.000 0.623 169 G N 2.671 111.487 108.800 0.026 0.000 2.171 169 G HA2 -0.270 3.690 3.960 0.001 0.000 0.238 169 G HA3 -0.270 3.690 3.960 0.001 0.000 0.238 169 G C -0.068 174.823 174.900 -0.015 0.000 1.039 169 G CA 0.461 45.586 45.100 0.042 0.000 0.759 169 G HN 0.635 nan 8.290 nan 0.000 0.501 170 D N -1.805 118.493 120.400 -0.170 0.000 2.530 170 D HA 0.161 4.802 4.640 0.001 0.000 0.253 170 D C 0.650 176.700 176.300 -0.418 0.000 1.338 170 D CA 0.126 53.966 54.000 -0.268 0.000 0.806 170 D CB -0.789 39.850 40.800 -0.267 0.000 1.160 170 D HN 0.363 nan 8.370 nan 0.000 0.514 171 N N -0.535 117.987 118.700 -0.296 0.000 2.925 171 N HA -0.142 4.598 4.740 0.001 0.000 0.244 171 N C -1.012 174.290 175.510 -0.347 0.000 1.000 171 N CA 0.931 53.828 53.050 -0.254 0.000 0.895 171 N CB -1.130 37.218 38.487 -0.233 0.000 1.119 171 N HN 0.367 nan 8.380 nan 0.000 0.569 172 L N 0.216 121.151 121.223 -0.479 0.000 2.495 172 L HA 0.422 4.763 4.340 0.001 0.000 0.248 172 L C -2.231 174.356 176.870 -0.472 0.000 1.229 172 L CA -1.498 53.065 54.840 -0.461 0.000 0.942 172 L CB 0.815 42.456 42.059 -0.698 0.000 1.242 172 L HN -0.141 nan 8.230 nan 0.000 0.484 173 P HA 0.027 nan 4.420 nan 0.000 0.267 173 P C -0.461 176.623 177.300 -0.360 0.000 1.200 173 P CA 0.093 62.781 63.100 -0.686 0.000 0.772 173 P CB 0.886 31.698 31.700 -1.480 0.000 0.855 174 F N 1.460 121.394 119.950 -0.027 0.000 2.348 174 F HA 0.180 4.707 4.527 0.000 0.000 0.308 174 F C 1.517 177.224 175.800 -0.155 0.000 1.175 174 F CA 0.162 58.132 58.000 -0.051 0.000 1.080 174 F CB 0.247 39.208 39.000 -0.065 0.000 1.341 174 F HN 0.321 nan 8.300 nan 0.000 0.518 175 D N -1.073 119.390 120.400 0.105 0.000 2.673 175 D HA 0.371 5.011 4.640 0.001 0.000 0.278 175 D C 0.585 176.837 176.300 -0.080 0.000 1.393 175 D CA 0.248 54.257 54.000 0.015 0.000 0.805 175 D CB -0.029 40.804 40.800 0.055 0.000 1.110 175 D HN 0.764 nan 8.370 nan 0.000 0.476 176 G N 1.031 109.652 108.800 -0.299 0.000 2.645 176 G HA2 -0.212 3.749 3.960 0.001 0.000 0.239 176 G HA3 -0.212 3.749 3.960 0.001 0.000 0.239 176 G C -2.622 172.182 174.900 -0.160 0.000 1.331 176 G CA -0.800 44.148 45.100 -0.253 0.000 0.890 176 G HN 0.276 nan 8.290 nan 0.000 0.572 177 P HA 0.437 nan 4.420 nan 0.000 0.266 177 P C 0.908 178.143 177.300 -0.107 0.000 1.195 177 P CA 2.061 65.080 63.100 -0.135 0.000 0.768 177 P CB 0.621 32.265 31.700 -0.093 0.000 0.838 178 G N 1.527 110.244 108.800 -0.138 0.000 2.693 178 G HA2 0.222 4.182 3.960 0.001 0.000 0.226 178 G HA3 0.222 4.182 3.960 0.001 0.000 0.226 178 G C 0.388 175.256 174.900 -0.054 0.000 1.354 178 G CA 0.065 45.116 45.100 -0.081 0.000 0.873 178 G HN 0.964 nan 8.290 nan 0.000 0.562 179 G N -0.817 107.981 108.800 -0.003 0.000 2.611 179 G HA2 -0.028 3.932 3.960 0.001 0.000 0.301 179 G HA3 -0.028 3.932 3.960 0.001 0.000 0.301 179 G C 0.507 175.425 174.900 0.029 0.000 1.233 179 G CA 0.729 45.845 45.100 0.027 0.000 0.993 179 G HN 1.831 nan 8.290 nan 0.000 0.553 180 I N 2.176 122.784 120.570 0.063 0.000 2.556 180 I HA 0.222 4.393 4.170 0.001 0.000 0.284 180 I C 1.676 177.816 176.117 0.037 0.000 1.114 180 I CA 0.294 61.657 61.300 0.106 0.000 1.418 180 I CB 0.694 38.830 38.000 0.226 0.000 1.394 180 I HN 0.483 nan 8.210 nan 0.000 0.552 181 L N 4.777 126.010 121.223 0.017 0.000 2.609 181 L HA 0.478 4.818 4.340 0.001 0.000 0.230 181 L C 0.674 177.571 176.870 0.045 0.000 1.087 181 L CA 0.163 54.977 54.840 -0.044 0.000 0.874 181 L CB 0.030 42.060 42.059 -0.047 0.000 1.114 181 L HN 0.782 nan 8.230 nan 0.000 0.488 182 A N -0.511 122.365 122.820 0.094 0.000 2.490 182 A HA 0.619 4.939 4.320 0.001 0.000 0.292 182 A C -1.577 176.047 177.584 0.067 0.000 1.047 182 A CA -0.540 51.509 52.037 0.019 0.000 0.632 182 A CB 0.856 19.789 19.000 -0.112 0.000 1.323 182 A HN 0.327 nan 8.150 nan 0.000 0.448 183 H N -1.688 117.418 119.070 0.059 0.000 2.987 183 H HA 0.785 5.342 4.556 0.000 0.000 0.316 183 H C -0.852 174.348 175.328 -0.213 0.000 1.380 183 H CA -0.607 55.401 56.048 -0.065 0.000 1.160 183 H CB 1.271 31.004 29.762 -0.048 0.000 1.865 183 H HN 1.852 nan 8.280 nan 0.000 0.521 184 A N 1.696 124.452 122.820 -0.106 0.000 2.393 184 A HA 0.690 5.011 4.320 0.001 0.000 0.306 184 A C -1.424 175.884 177.584 -0.459 0.000 1.050 184 A CA -0.579 51.255 52.037 -0.338 0.000 0.724 184 A CB 1.368 20.167 19.000 -0.335 0.000 1.248 184 A HN 0.656 nan 8.150 nan 0.000 0.424 185 F N -0.695 118.831 119.950 -0.706 0.000 2.685 185 F HA 0.847 5.374 4.527 0.001 0.000 0.315 185 F C -1.863 173.428 175.800 -0.848 0.000 1.126 185 F CA -1.925 55.601 58.000 -0.789 0.000 0.950 185 F CB 1.084 39.773 39.000 -0.519 0.000 1.360 185 F HN 0.320 nan 8.300 nan 0.000 0.469 186 F N 2.937 122.901 119.950 0.023 0.000 2.332 186 F HA 0.490 5.017 4.527 0.000 0.000 0.368 186 F C -2.201 173.696 175.800 0.161 0.000 1.110 186 F CA -2.092 55.883 58.000 -0.041 0.000 1.087 186 F CB 0.885 39.872 39.000 -0.021 0.000 1.235 186 F HN 0.197 nan 8.300 nan 0.000 0.470 187 P HA 0.067 nan 4.420 nan 0.000 0.268 187 P C -0.018 177.416 177.300 0.223 0.000 1.205 187 P CA -0.277 63.042 63.100 0.365 0.000 0.771 187 P CB 1.374 33.285 31.700 0.351 0.000 0.858 188 K N 0.756 121.250 120.400 0.157 0.000 2.366 188 K HA -0.012 4.308 4.320 0.001 0.000 0.198 188 K C 1.434 178.039 176.600 0.008 0.000 1.044 188 K CA 1.422 57.754 56.287 0.074 0.000 0.973 188 K CB -0.159 32.368 32.500 0.045 0.000 0.767 188 K HN 0.604 nan 8.250 nan 0.000 0.475 189 T N -1.671 112.857 114.554 -0.043 0.000 3.122 189 T HA 0.082 4.433 4.350 0.001 0.000 0.250 189 T C 0.170 174.573 174.700 -0.495 0.000 1.067 189 T CA -0.277 61.669 62.100 -0.255 0.000 0.966 189 T CB 0.004 68.670 68.868 -0.337 0.000 1.002 189 T HN 0.008 nan 8.240 nan 0.000 0.542 190 H N 1.746 120.853 119.070 0.061 0.000 3.042 190 H HA 0.301 4.857 4.556 0.000 0.000 0.345 190 H C -0.598 174.759 175.328 0.047 0.000 1.052 190 H CA -0.850 55.228 56.048 0.051 0.000 1.311 190 H CB 1.413 31.206 29.762 0.052 0.000 1.810 190 H HN 0.338 nan 8.280 nan 0.000 0.505 191 R N 2.278 122.868 120.500 0.149 0.000 2.429 191 R HA 0.244 4.585 4.340 0.001 0.000 0.302 191 R C -0.435 175.924 176.300 0.098 0.000 1.268 191 R CA -0.186 55.973 56.100 0.098 0.000 1.090 191 R CB -0.065 30.271 30.300 0.061 0.000 1.102 191 R HN 0.792 nan 8.270 nan 0.000 0.522 192 E N 0.792 121.056 120.200 0.107 0.000 2.409 192 E HA 0.401 4.751 4.350 0.001 0.000 0.280 192 E C -1.403 175.251 176.600 0.090 0.000 1.079 192 E CA -1.286 55.161 56.400 0.078 0.000 0.840 192 E CB 0.973 30.694 29.700 0.036 0.000 1.309 192 E HN 0.395 nan 8.360 nan 0.000 0.447 193 G N 0.929 109.765 108.800 0.060 0.000 2.372 193 G HA2 0.470 4.431 3.960 0.001 0.000 0.323 193 G HA3 0.470 4.431 3.960 0.001 0.000 0.323 193 G C -1.148 173.591 174.900 -0.269 0.000 1.152 193 G CA -0.474 44.620 45.100 -0.010 0.000 0.906 193 G HN 0.365 nan 8.290 nan 0.000 0.460 194 D N 0.872 120.889 120.400 -0.637 0.000 2.198 194 D HA 0.438 5.078 4.640 0.001 0.000 0.245 194 D C -0.308 175.563 176.300 -0.715 0.000 1.079 194 D CA -0.057 53.501 54.000 -0.737 0.000 0.854 194 D CB 2.206 42.273 40.800 -1.221 0.000 1.148 194 D HN 0.096 nan 8.370 nan 0.000 0.456 195 V N 3.426 123.081 119.914 -0.432 0.000 2.407 195 V HA 0.298 4.418 4.120 0.001 0.000 0.291 195 V C -0.472 175.433 176.094 -0.316 0.000 1.018 195 V CA -0.696 61.363 62.300 -0.402 0.000 0.842 195 V CB 1.158 32.825 31.823 -0.260 0.000 0.996 195 V HN 0.509 nan 8.190 nan 0.000 0.426 196 H N 4.415 123.271 119.070 -0.356 0.000 2.505 196 H HA 0.576 5.132 4.556 0.001 0.000 0.338 196 H C -1.239 173.758 175.328 -0.553 0.000 1.057 196 H CA -0.616 55.256 56.048 -0.293 0.000 1.202 196 H CB 1.771 31.624 29.762 0.151 0.000 1.466 196 H HN 0.500 nan 8.280 nan 0.000 0.499 197 F N 1.042 120.736 119.950 -0.427 0.000 2.422 197 F HA 0.083 4.610 4.527 0.000 0.000 0.333 197 F C 0.679 176.150 175.800 -0.549 0.000 1.095 197 F CA -0.882 56.740 58.000 -0.630 0.000 1.038 197 F CB 1.043 39.142 39.000 -1.500 0.000 1.156 197 F HN 0.514 nan 8.300 nan 0.000 0.483 198 D N 2.094 122.214 120.400 -0.466 0.000 2.344 198 D HA -0.071 4.569 4.640 0.001 0.000 0.253 198 D C 0.858 177.228 176.300 0.116 0.000 1.255 198 D CA 0.248 53.730 54.000 -0.862 0.000 0.894 198 D CB 0.105 40.284 40.800 -1.035 0.000 1.067 198 D HN 0.602 nan 8.370 nan 0.000 0.492 199 Y N 3.235 123.574 120.300 0.065 0.000 2.365 199 Y HA -0.228 4.322 4.550 0.001 0.000 0.287 199 Y C 1.114 177.145 175.900 0.218 0.000 1.162 199 Y CA 1.403 59.688 58.100 0.308 0.000 1.260 199 Y CB 0.408 39.009 38.460 0.234 0.000 0.976 199 Y HN 0.360 nan 8.280 nan 0.000 0.548 200 D N 0.365 120.788 120.400 0.038 0.000 2.349 200 D HA -0.031 4.609 4.640 0.001 0.000 0.224 200 D C 0.275 176.444 176.300 -0.218 0.000 1.029 200 D CA 0.466 54.419 54.000 -0.078 0.000 0.879 200 D CB -0.053 40.671 40.800 -0.128 0.000 0.906 200 D HN 0.389 nan 8.370 nan 0.000 0.528 201 E N 0.086 120.044 120.200 -0.402 0.000 2.314 201 E HA 0.198 4.548 4.350 0.001 0.000 0.262 201 E C 0.098 176.264 176.600 -0.725 0.000 1.093 201 E CA -0.098 55.862 56.400 -0.735 0.000 0.908 201 E CB 0.713 29.540 29.700 -1.456 0.000 1.091 201 E HN -0.194 nan 8.360 nan 0.000 0.425 202 T N 2.079 116.271 114.554 -0.603 0.000 3.162 202 T HA 0.156 4.506 4.350 0.001 0.000 0.316 202 T C -0.314 174.097 174.700 -0.480 0.000 1.182 202 T CA -0.398 61.430 62.100 -0.454 0.000 1.015 202 T CB -0.572 68.124 68.868 -0.287 0.000 1.089 202 T HN 0.187 nan 8.240 nan 0.000 0.646 203 W N 3.139 124.249 121.300 -0.315 0.000 2.308 203 W HA 0.336 4.996 4.660 0.001 0.000 0.324 203 W C 1.231 177.599 176.519 -0.251 0.000 1.387 203 W CA -0.384 56.802 57.345 -0.266 0.000 1.250 203 W CB 0.343 29.631 29.460 -0.286 0.000 1.257 203 W HN 0.500 nan 8.180 nan 0.000 0.554 204 T N 0.355 114.957 114.554 0.080 0.000 2.804 204 T HA 0.845 5.196 4.350 0.001 0.000 0.290 204 T C -1.023 173.723 174.700 0.076 0.000 1.099 204 T CA -0.995 61.110 62.100 0.008 0.000 1.011 204 T CB 1.672 70.505 68.868 -0.058 0.000 1.291 204 T HN 0.250 nan 8.240 nan 0.000 0.523 205 I N 0.225 120.821 120.570 0.042 0.000 2.610 205 I HA 0.556 4.726 4.170 0.001 0.000 0.289 205 I C 0.938 177.063 176.117 0.013 0.000 1.163 205 I CA -0.469 60.886 61.300 0.091 0.000 1.044 205 I CB 2.014 40.057 38.000 0.072 0.000 1.251 205 I HN 1.182 nan 8.210 nan 0.000 0.424 206 G N 3.676 112.449 108.800 -0.044 0.000 2.155 206 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 206 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 206 G C -0.281 174.478 174.900 -0.236 0.000 0.983 206 G CA 0.564 45.462 45.100 -0.338 0.000 0.676 206 G HN 0.770 nan 8.290 nan 0.000 0.528 207 D N 0.084 120.354 120.400 -0.217 0.000 2.381 207 D HA 0.413 5.053 4.640 0.001 0.000 0.235 207 D C 1.494 177.277 176.300 -0.862 0.000 1.068 207 D CA -0.307 53.472 54.000 -0.369 0.000 0.832 207 D CB 0.294 40.959 40.800 -0.225 0.000 1.101 207 D HN 0.063 nan 8.370 nan 0.000 0.515 208 N N 3.557 121.531 118.700 -1.209 0.000 2.609 208 N HA -0.160 4.581 4.740 0.001 0.000 0.190 208 N C 0.422 175.472 175.510 -0.766 0.000 1.157 208 N CA 0.712 52.705 53.050 -1.762 0.000 0.918 208 N CB 0.199 38.181 38.487 -0.842 0.000 0.978 208 N HN 0.506 nan 8.380 nan 0.000 0.448 209 Q N -0.277 119.236 119.800 -0.479 0.000 2.396 209 Q HA 0.231 4.572 4.340 0.001 0.000 0.220 209 Q C 1.153 177.055 176.000 -0.163 0.000 0.900 209 Q CA 0.562 56.216 55.803 -0.247 0.000 0.925 209 Q CB 0.508 29.133 28.738 -0.188 0.000 1.065 209 Q HN 0.438 nan 8.270 nan 0.000 0.535 210 G N 0.309 109.009 108.800 -0.166 0.000 2.695 210 G HA2 0.310 4.270 3.960 0.001 0.000 0.213 210 G HA3 0.310 4.270 3.960 0.001 0.000 0.213 210 G C -0.662 174.237 174.900 -0.002 0.000 1.406 210 G CA -0.196 44.843 45.100 -0.103 0.000 1.049 210 G HN -0.001 nan 8.290 nan 0.000 0.573 211 T N 0.782 115.276 114.554 -0.102 0.000 2.801 211 T HA 0.320 4.670 4.350 0.001 0.000 0.306 211 T C -0.849 173.831 174.700 -0.033 0.000 1.020 211 T CA -0.109 61.862 62.100 -0.214 0.000 0.948 211 T CB 1.097 69.615 68.868 -0.582 0.000 0.962 211 T HN 0.402 nan 8.240 nan 0.000 0.465 212 D N 2.560 123.033 120.400 0.122 0.000 2.346 212 D HA 0.101 4.741 4.640 0.001 0.000 0.260 212 D C 1.147 177.595 176.300 0.247 0.000 1.252 212 D CA -0.347 53.835 54.000 0.303 0.000 0.895 212 D CB 0.654 41.805 40.800 0.586 0.000 1.097 212 D HN 0.267 nan 8.370 nan 0.000 0.489 213 L N 4.937 126.314 121.223 0.255 0.000 2.275 213 L HA -0.025 4.316 4.340 0.001 0.000 0.215 213 L C 1.523 178.364 176.870 -0.049 0.000 1.119 213 L CA 1.283 56.134 54.840 0.019 0.000 0.790 213 L CB -0.234 41.707 42.059 -0.197 0.000 0.919 213 L HN 0.639 nan 8.230 nan 0.000 0.443 214 L N -1.132 120.134 121.223 0.072 0.000 1.973 214 L HA -0.246 4.094 4.340 0.001 0.000 0.208 214 L C 2.519 179.403 176.870 0.023 0.000 1.073 214 L CA 1.696 56.559 54.840 0.040 0.000 0.746 214 L CB -0.290 41.812 42.059 0.072 0.000 0.891 214 L HN 0.388 nan 8.230 nan 0.000 0.433 215 Q N -0.904 118.932 119.800 0.060 0.000 2.030 215 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 215 Q C 2.101 178.176 176.000 0.124 0.000 0.986 215 Q CA 1.953 57.803 55.803 0.079 0.000 0.843 215 Q CB -0.311 28.526 28.738 0.166 0.000 0.904 215 Q HN 0.397 nan 8.270 nan 0.000 0.420 216 V N 0.996 120.976 119.914 0.110 0.000 2.392 216 V HA -0.304 3.816 4.120 0.001 0.000 0.249 216 V C 2.238 178.439 176.094 0.178 0.000 1.059 216 V CA 1.838 64.233 62.300 0.158 0.000 1.051 216 V CB -1.021 30.950 31.823 0.248 0.000 0.658 216 V HN 0.423 nan 8.190 nan 0.000 0.455 217 A N 0.031 122.879 122.820 0.047 0.000 1.873 217 A HA -0.065 4.256 4.320 0.001 0.000 0.215 217 A C 2.452 179.823 177.584 -0.356 0.000 1.186 217 A CA 1.925 53.835 52.037 -0.211 0.000 0.616 217 A CB -0.878 17.941 19.000 -0.300 0.000 0.823 217 A HN 0.563 nan 8.150 nan 0.000 0.442 218 A N -0.993 121.839 122.820 0.019 0.000 1.940 218 A HA -0.217 4.104 4.320 0.001 0.000 0.219 218 A C 2.009 179.836 177.584 0.404 0.000 1.176 218 A CA 2.268 54.482 52.037 0.296 0.000 0.631 218 A CB -0.857 18.240 19.000 0.161 0.000 0.814 218 A HN 0.788 nan 8.150 nan 0.000 0.446 219 H N -0.366 118.787 119.070 0.138 0.000 2.299 219 H HA -0.053 4.503 4.556 0.001 0.000 0.302 219 H C 1.989 177.310 175.328 -0.012 0.000 1.078 219 H CA 1.802 57.914 56.048 0.106 0.000 1.323 219 H CB 0.062 29.884 29.762 0.100 0.000 1.381 219 H HN 0.365 nan 8.280 nan 0.000 0.498 220 E N -0.035 120.150 120.200 -0.025 0.000 2.153 220 E HA -0.133 4.217 4.350 0.001 0.000 0.194 220 E C 1.933 178.446 176.600 -0.145 0.000 0.988 220 E CA 0.651 56.975 56.400 -0.126 0.000 0.811 220 E CB -0.290 29.188 29.700 -0.370 0.000 0.746 220 E HN 0.506 nan 8.360 nan 0.000 0.466 221 F N 0.498 120.377 119.950 -0.118 0.000 2.407 221 F HA 0.061 4.589 4.527 0.001 0.000 0.299 221 F C 2.376 177.854 175.800 -0.536 0.000 1.097 221 F CA 0.744 58.583 58.000 -0.269 0.000 1.422 221 F CB -1.128 37.741 39.000 -0.218 0.000 1.067 221 F HN 0.034 nan 8.300 nan 0.000 0.539 222 G N -0.815 107.717 108.800 -0.447 0.000 2.402 222 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 222 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 222 G C 1.668 176.245 174.900 -0.539 0.000 1.162 222 G CA 0.646 45.197 45.100 -0.915 0.000 0.777 222 G HN 0.296 nan 8.290 nan 0.000 0.539 223 H N -0.114 118.759 119.070 -0.327 0.000 2.256 223 H HA -0.038 4.518 4.556 0.000 0.000 0.299 223 H C 2.806 178.077 175.328 -0.095 0.000 1.071 223 H CA 1.382 57.296 56.048 -0.223 0.000 1.280 223 H CB -0.911 28.706 29.762 -0.241 0.000 1.370 223 H HN 0.115 nan 8.280 nan 0.000 0.490 224 V N 1.434 121.369 119.914 0.035 0.000 2.660 224 V HA -0.194 3.926 4.120 0.001 0.000 0.257 224 V C 2.156 178.378 176.094 0.213 0.000 1.088 224 V CA 1.271 63.619 62.300 0.079 0.000 1.106 224 V CB -0.557 31.271 31.823 0.008 0.000 0.686 224 V HN 0.255 nan 8.190 nan 0.000 0.481 225 L N -0.712 120.531 121.223 0.033 0.000 2.592 225 L HA 0.359 4.699 4.340 0.001 0.000 0.227 225 L C 1.674 178.608 176.870 0.107 0.000 1.127 225 L CA 0.870 55.725 54.840 0.026 0.000 0.884 225 L CB 0.178 42.100 42.059 -0.228 0.000 1.065 225 L HN 0.519 nan 8.230 nan 0.000 0.457 226 G N -0.700 108.149 108.800 0.083 0.000 2.229 226 G HA2 -0.182 3.778 3.960 0.001 0.000 0.189 226 G HA3 -0.182 3.778 3.960 0.001 0.000 0.189 226 G C -0.125 174.758 174.900 -0.027 0.000 1.000 226 G CA -0.634 44.484 45.100 0.031 0.000 0.663 226 G HN 0.017 nan 8.290 nan 0.000 0.493 227 L N 1.265 122.428 121.223 -0.100 0.000 2.418 227 L HA 0.704 5.044 4.340 0.001 0.000 0.265 227 L C 0.580 177.385 176.870 -0.108 0.000 1.143 227 L CA -0.181 54.575 54.840 -0.140 0.000 0.809 227 L CB 1.122 43.021 42.059 -0.266 0.000 1.124 227 L HN 0.211 nan 8.230 nan 0.000 0.456 228 Q N -0.003 119.743 119.800 -0.090 0.000 2.495 228 Q HA 0.391 4.731 4.340 0.001 0.000 0.283 228 Q C -0.842 175.118 176.000 -0.066 0.000 1.097 228 Q CA -0.822 54.924 55.803 -0.095 0.000 0.836 228 Q CB 0.927 29.638 28.738 -0.045 0.000 1.426 228 Q HN 0.540 nan 8.270 nan 0.000 0.459 229 H N -0.131 118.983 119.070 0.074 0.000 2.897 229 H HA 0.166 4.722 4.556 0.001 0.000 0.347 229 H C 0.378 175.752 175.328 0.077 0.000 1.068 229 H CA 0.442 56.539 56.048 0.081 0.000 1.426 229 H CB 0.719 30.549 29.762 0.114 0.000 1.410 229 H HN 0.377 nan 8.280 nan 0.000 0.597 230 T N -0.023 114.666 114.554 0.224 0.000 2.923 230 T HA 0.171 4.521 4.350 0.001 0.000 0.281 230 T C 1.335 176.125 174.700 0.149 0.000 0.995 230 T CA -0.136 62.057 62.100 0.154 0.000 0.985 230 T CB 1.063 70.008 68.868 0.129 0.000 1.114 230 T HN 0.790 nan 8.240 nan 0.000 0.548 231 T N -0.575 114.048 114.554 0.116 0.000 2.985 231 T HA 0.528 4.878 4.350 0.001 0.000 0.254 231 T C 1.007 175.758 174.700 0.084 0.000 1.021 231 T CA 0.270 62.433 62.100 0.104 0.000 0.957 231 T CB -0.290 68.631 68.868 0.089 0.000 1.047 231 T HN 0.879 nan 8.240 nan 0.000 0.511 232 A N 1.707 124.575 122.820 0.080 0.000 2.586 232 A HA 0.554 4.875 4.320 0.001 0.000 0.231 232 A C 0.978 178.595 177.584 0.055 0.000 1.055 232 A CA 0.029 52.103 52.037 0.063 0.000 0.756 232 A CB -0.666 18.372 19.000 0.063 0.000 0.988 232 A HN 0.989 nan 8.150 nan 0.000 0.509 233 A N 2.385 125.228 122.820 0.038 0.000 2.498 233 A HA 0.448 4.768 4.320 0.001 0.000 0.239 233 A C 1.042 178.640 177.584 0.023 0.000 1.068 233 A CA 0.251 52.303 52.037 0.026 0.000 0.766 233 A CB -0.245 18.764 19.000 0.015 0.000 1.003 233 A HN 1.794 nan 8.150 nan 0.000 0.497 234 K N -0.338 120.072 120.400 0.017 0.000 3.356 234 K HA -0.146 4.175 4.320 0.001 0.000 0.270 234 K C 0.047 176.656 176.600 0.015 0.000 0.901 234 K CA 0.811 57.102 56.287 0.006 0.000 0.688 234 K CB -2.529 29.963 32.500 -0.013 0.000 1.460 234 K HN 1.481 nan 8.250 nan 0.000 0.458 235 A N 0.952 123.800 122.820 0.047 0.000 2.303 235 A HA 0.483 4.804 4.320 0.001 0.000 0.317 235 A C 1.170 178.815 177.584 0.102 0.000 1.149 235 A CA -0.839 51.240 52.037 0.070 0.000 0.822 235 A CB 0.762 19.822 19.000 0.101 0.000 1.131 235 A HN 0.258 nan 8.150 nan 0.000 0.493 236 L N 1.225 122.512 121.223 0.107 0.000 2.131 236 L HA -0.071 4.269 4.340 0.001 0.000 0.210 236 L C 1.783 178.871 176.870 0.363 0.000 1.092 236 L CA 1.696 56.639 54.840 0.172 0.000 0.759 236 L CB -0.460 41.668 42.059 0.115 0.000 0.903 236 L HN 0.660 nan 8.230 nan 0.000 0.435 237 M N -1.219 118.564 119.600 0.304 0.000 2.631 237 M HA 0.149 4.629 4.480 0.001 0.000 0.241 237 M C 0.857 177.383 176.300 0.377 0.000 1.255 237 M CA 0.002 55.494 55.300 0.320 0.000 0.983 237 M CB -1.219 31.472 32.600 0.151 0.000 1.580 237 M HN 0.122 nan 8.290 nan 0.000 0.464 238 S N 1.519 117.376 115.700 0.261 0.000 2.589 238 S HA 0.204 4.674 4.470 0.001 0.000 0.265 238 S C -1.505 173.048 174.600 -0.079 0.000 1.342 238 S CA -0.867 57.403 58.200 0.116 0.000 1.005 238 S CB 1.025 64.293 63.200 0.114 0.000 0.909 238 S HN 0.116 nan 8.310 nan 0.000 0.555 239 P HA 0.164 nan 4.420 nan 0.000 0.221 239 P C -0.612 176.151 177.300 -0.895 0.000 1.155 239 P CA 0.721 63.230 63.100 -0.984 0.000 0.812 239 P CB 0.062 31.026 31.700 -1.226 0.000 0.801 240 F N -1.550 118.326 119.950 -0.122 0.000 2.422 240 F HA 0.388 4.916 4.527 0.001 0.000 0.333 240 F C 0.347 176.132 175.800 -0.024 0.000 1.095 240 F CA -1.556 56.413 58.000 -0.053 0.000 1.038 240 F CB 0.292 39.267 39.000 -0.042 0.000 1.156 240 F HN -0.179 nan 8.300 nan 0.000 0.483 241 Y N 2.060 122.393 120.300 0.055 0.000 2.327 241 Y HA 0.581 5.131 4.550 0.001 0.000 0.336 241 Y C -0.353 175.593 175.900 0.076 0.000 1.035 241 Y CA -0.517 57.598 58.100 0.024 0.000 1.165 241 Y CB 0.967 39.430 38.460 0.004 0.000 1.181 241 Y HN 0.714 nan 8.280 nan 0.000 0.494 242 T N 3.872 118.012 114.554 -0.691 0.000 2.971 242 T HA 0.280 4.630 4.350 0.001 0.000 0.304 242 T C -0.999 173.361 174.700 -0.565 0.000 1.038 242 T CA -0.731 60.970 62.100 -0.666 0.000 1.007 242 T CB 0.698 69.425 68.868 -0.234 0.000 1.055 242 T HN 0.610 nan 8.240 nan 0.000 0.451 243 F N 2.977 122.585 119.950 -0.569 0.000 2.612 243 F HA 0.367 4.895 4.527 0.000 0.000 0.389 243 F C 0.884 176.684 175.800 -0.001 0.000 1.055 243 F CA 0.190 58.130 58.000 -0.100 0.000 1.232 243 F CB 0.358 39.362 39.000 0.007 0.000 1.044 243 F HN 0.808 nan 8.300 nan 0.000 0.560 244 R N 5.713 125.916 120.500 -0.494 0.000 2.631 244 R HA 0.159 4.499 4.340 0.001 0.000 0.289 244 R C -1.067 174.968 176.300 -0.441 0.000 1.303 244 R CA -0.563 55.341 56.100 -0.327 0.000 0.989 244 R CB 0.181 30.370 30.300 -0.185 0.000 1.208 244 R HN 0.766 nan 8.270 nan 0.000 0.461 245 Y N 2.947 122.948 120.300 -0.498 0.000 2.397 245 Y HA 0.249 4.799 4.550 0.000 0.000 0.292 245 Y C -1.282 174.508 175.900 -0.184 0.000 1.115 245 Y CA 0.070 57.941 58.100 -0.383 0.000 1.208 245 Y CB 0.222 38.499 38.460 -0.305 0.000 1.046 245 Y HN 0.476 nan 8.280 nan 0.000 0.552 246 P HA 0.055 nan 4.420 nan 0.000 0.276 246 P C -0.836 176.296 177.300 -0.279 0.000 1.253 246 P CA 0.011 63.029 63.100 -0.136 0.000 0.766 246 P CB 0.967 32.634 31.700 -0.055 0.000 0.845 247 L N 4.058 125.042 121.223 -0.398 0.000 2.385 247 L HA 0.301 4.641 4.340 0.001 0.000 0.281 247 L C 0.115 176.832 176.870 -0.255 0.000 1.106 247 L CA 0.842 55.458 54.840 -0.372 0.000 0.856 247 L CB -0.284 41.525 42.059 -0.416 0.000 1.186 247 L HN 0.541 nan 8.230 nan 0.000 0.453 248 S N 4.465 120.030 115.700 -0.226 0.000 2.579 248 S HA 0.651 5.121 4.470 0.001 0.000 0.272 248 S C -0.746 173.726 174.600 -0.213 0.000 1.141 248 S CA -1.124 56.954 58.200 -0.203 0.000 0.843 248 S CB 0.885 64.000 63.200 -0.143 0.000 1.122 248 S HN 0.502 nan 8.310 nan 0.000 0.468 249 L N 2.914 123.996 121.223 -0.234 0.000 2.349 249 L HA 0.481 4.821 4.340 0.001 0.000 0.275 249 L C 1.026 177.833 176.870 -0.106 0.000 1.115 249 L CA -0.516 54.190 54.840 -0.224 0.000 0.820 249 L CB 1.147 43.047 42.059 -0.263 0.000 1.135 249 L HN 0.952 nan 8.230 nan 0.000 0.445 250 S N 2.011 117.677 115.700 -0.057 0.000 2.632 250 S HA 0.331 4.801 4.470 0.001 0.000 0.267 250 S C -1.892 172.710 174.600 0.004 0.000 1.276 250 S CA -1.187 57.003 58.200 -0.017 0.000 0.998 250 S CB 1.284 64.490 63.200 0.011 0.000 0.953 250 S HN 0.401 nan 8.310 nan 0.000 0.547 251 P HA -0.114 nan 4.420 nan 0.000 0.216 251 P C 0.802 178.131 177.300 0.049 0.000 1.150 251 P CA 1.505 64.620 63.100 0.025 0.000 0.843 251 P CB -0.073 31.640 31.700 0.021 0.000 0.787 252 D N -1.308 119.126 120.400 0.057 0.000 2.178 252 D HA -0.154 4.486 4.640 0.001 0.000 0.202 252 D C 1.501 177.870 176.300 0.116 0.000 0.974 252 D CA 1.002 55.050 54.000 0.080 0.000 0.841 252 D CB -0.280 40.567 40.800 0.078 0.000 0.953 252 D HN 0.024 nan 8.370 nan 0.000 0.478 253 D N -0.311 120.163 120.400 0.123 0.000 2.117 253 D HA -0.127 4.513 4.640 0.001 0.000 0.198 253 D C 2.010 178.457 176.300 0.245 0.000 0.982 253 D CA 0.506 54.634 54.000 0.214 0.000 0.828 253 D CB -0.243 40.642 40.800 0.142 0.000 0.967 253 D HN 0.232 nan 8.370 nan 0.000 0.464 254 R N 1.024 121.604 120.500 0.133 0.000 2.083 254 R HA -0.120 4.221 4.340 0.001 0.000 0.237 254 R C 2.316 178.707 176.300 0.151 0.000 1.137 254 R CA 1.243 57.419 56.100 0.128 0.000 0.951 254 R CB -0.017 30.319 30.300 0.059 0.000 0.851 254 R HN 0.030 nan 8.270 nan 0.000 0.434 255 R N -0.328 120.247 120.500 0.125 0.000 2.075 255 R HA -0.081 4.259 4.340 0.001 0.000 0.232 255 R C 2.180 178.579 176.300 0.165 0.000 1.126 255 R CA 1.701 57.873 56.100 0.121 0.000 0.963 255 R CB -0.602 29.752 30.300 0.090 0.000 0.858 255 R HN 0.379 nan 8.270 nan 0.000 0.435 256 G N 1.370 110.273 108.800 0.171 0.000 2.511 256 G HA2 -0.307 3.654 3.960 0.001 0.000 0.216 256 G HA3 -0.307 3.654 3.960 0.001 0.000 0.216 256 G C 1.309 176.316 174.900 0.179 0.000 1.218 256 G CA 0.909 46.109 45.100 0.166 0.000 0.788 256 G HN 0.342 nan 8.290 nan 0.000 0.560 257 I N 0.812 121.524 120.570 0.237 0.000 2.208 257 I HA -0.189 3.981 4.170 0.001 0.000 0.245 257 I C 2.900 179.192 176.117 0.292 0.000 1.097 257 I CA 1.631 63.093 61.300 0.270 0.000 1.363 257 I CB -0.364 37.888 38.000 0.419 0.000 1.051 257 I HN 0.300 nan 8.210 nan 0.000 0.413 258 Q N -0.984 118.962 119.800 0.242 0.000 2.084 258 Q HA -0.290 4.050 4.340 0.001 0.000 0.202 258 Q C 2.215 178.341 176.000 0.210 0.000 0.978 258 Q CA 1.930 57.858 55.803 0.209 0.000 0.844 258 Q CB -0.489 28.341 28.738 0.153 0.000 0.898 258 Q HN 0.714 nan 8.270 nan 0.000 0.426 259 H N 0.466 119.577 119.070 0.068 0.000 2.321 259 H HA -0.192 4.364 4.556 0.000 0.000 0.295 259 H C 1.924 177.231 175.328 -0.035 0.000 1.102 259 H CA 1.498 57.554 56.048 0.014 0.000 1.266 259 H CB 0.036 29.803 29.762 0.009 0.000 1.363 259 H HN 0.171 nan 8.280 nan 0.000 0.492 260 L N -0.752 120.469 121.223 -0.003 0.000 2.156 260 L HA -0.138 4.202 4.340 0.001 0.000 0.208 260 L C 1.317 177.927 176.870 -0.433 0.000 1.095 260 L CA 0.906 55.574 54.840 -0.288 0.000 0.770 260 L CB -0.015 41.849 42.059 -0.326 0.000 0.914 260 L HN 0.372 nan 8.230 nan 0.000 0.439 261 Y N -0.912 119.401 120.300 0.023 0.000 2.527 261 Y HA 0.451 5.001 4.550 0.000 0.000 0.247 261 Y C 1.290 177.217 175.900 0.046 0.000 1.138 261 Y CA 0.029 58.144 58.100 0.025 0.000 1.228 261 Y CB 0.361 38.834 38.460 0.021 0.000 1.252 261 Y HN 0.123 nan 8.280 nan 0.000 0.531 262 G N 1.341 110.242 108.800 0.168 0.000 2.782 262 G HA2 -0.213 3.747 3.960 0.001 0.000 0.228 262 G HA3 -0.213 3.747 3.960 0.001 0.000 0.228 262 G C -0.371 174.606 174.900 0.127 0.000 1.372 262 G CA -0.808 44.368 45.100 0.127 0.000 0.862 262 G HN 0.201 nan 8.290 nan 0.000 0.547 263 R N 0.048 120.605 120.500 0.095 0.000 2.549 263 R HA 0.521 4.862 4.340 0.001 0.000 0.259 263 R C -2.385 173.957 176.300 0.070 0.000 1.095 263 R CA -1.453 54.695 56.100 0.080 0.000 1.148 263 R CB 0.517 30.853 30.300 0.061 0.000 1.181 263 R HN 0.327 nan 8.270 nan 0.000 0.571 264 P HA -0.008 nan 4.420 nan 0.000 0.276 264 P C -0.634 176.688 177.300 0.037 0.000 1.243 264 P CA -0.220 62.905 63.100 0.042 0.000 0.768 264 P CB 0.712 32.431 31.700 0.033 0.000 0.856 265 Q N 0.000 119.821 119.800 0.035 0.000 2.315 265 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 265 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 265 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 265 Q HN 0.000 nan 8.270 nan 0.000 0.481