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 3c0r_1_C DATA FIRST_RESID 92 DATA SEQUENCE RVLKSTEXSI GGSGENVLSV HPVLDDNSCL FHAIAYGIFK QDSVRDLREX DATA SEQUENCE VSKEVLNNPV KFNDAILDKP NKDYAQWILK XESWGGAIEI GIISDALAVA DATA SEQUENCE IYVVDIDAVK IEKFNEDKFD NYILILFNGI HYDSLTXNEF KTVFNKNQPE DATA SEQUENCE SDDVLTAALQ LASNLKQTGY SFNTH 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 92 R HA 0.000 nan 4.340 nan 0.000 0.208 92 R C 0.000 176.304 176.300 0.007 0.000 0.893 92 R CA 0.000 56.105 56.100 0.009 0.000 0.921 92 R CB 0.000 30.307 30.300 0.011 0.000 0.687 93 V N 4.118 124.035 119.914 0.006 0.000 2.398 93 V HA 0.461 4.578 4.120 -0.005 0.000 0.286 93 V C -0.105 175.990 176.094 0.002 0.000 1.026 93 V CA -0.861 61.442 62.300 0.004 0.000 0.868 93 V CB 1.240 33.065 31.823 0.003 0.000 0.982 93 V HN 0.678 nan 8.190 nan 0.000 0.443 94 L N 6.308 127.532 121.223 0.001 0.000 2.439 94 L HA 0.370 4.707 4.340 -0.005 0.000 0.269 94 L C 0.752 177.618 176.870 -0.006 0.000 1.179 94 L CA -0.257 54.582 54.840 -0.001 0.000 0.828 94 L CB 0.337 42.395 42.059 -0.001 0.000 1.106 94 L HN 0.633 nan 8.230 nan 0.000 0.467 95 K N 0.550 120.944 120.400 -0.010 0.000 2.180 95 K HA 0.052 4.369 4.320 -0.005 0.000 0.251 95 K C 1.236 177.820 176.600 -0.027 0.000 1.014 95 K CA 0.095 56.370 56.287 -0.019 0.000 0.913 95 K CB 0.721 33.205 32.500 -0.027 0.000 1.008 95 K HN 0.721 nan 8.250 nan 0.000 0.490 96 S N -0.410 115.268 115.700 -0.036 0.000 2.465 96 S HA -0.148 4.319 4.470 -0.005 0.000 0.241 96 S C 1.377 175.934 174.600 -0.072 0.000 1.000 96 S CA 1.692 59.865 58.200 -0.044 0.000 0.964 96 S CB -0.646 62.526 63.200 -0.048 0.000 0.763 96 S HN 0.755 nan 8.310 nan 0.000 0.512 97 T N -1.504 113.002 114.554 -0.080 0.000 3.186 97 T HA 0.429 4.776 4.350 -0.005 0.000 0.257 97 T C 0.102 174.777 174.700 -0.041 0.000 1.029 97 T CA -0.578 61.472 62.100 -0.083 0.000 0.916 97 T CB -0.048 68.757 68.868 -0.104 0.000 1.041 97 T HN 0.531 nan 8.240 nan 0.000 0.562 101 I N 3.812 124.381 120.570 -0.002 0.000 2.382 101 I HA 0.633 4.799 4.170 -0.005 0.000 0.286 101 I C 0.869 176.987 176.117 0.002 0.000 1.002 101 I CA 0.132 61.429 61.300 -0.005 0.000 1.135 101 I CB 1.129 39.125 38.000 -0.007 0.000 1.288 101 I HN 1.095 nan 8.210 nan 0.000 0.448 102 G N 4.140 112.942 108.800 0.002 0.000 2.804 102 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.230 102 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.230 102 G C 0.654 175.558 174.900 0.007 0.000 1.386 102 G CA -0.113 44.992 45.100 0.007 0.000 0.875 102 G HN 0.940 nan 8.290 nan 0.000 0.557 103 G N -0.908 107.897 108.800 0.009 0.000 2.744 103 G HA2 0.311 4.268 3.960 -0.005 0.000 0.211 103 G HA3 0.311 4.268 3.960 -0.005 0.000 0.211 103 G C 2.032 176.939 174.900 0.011 0.000 1.146 103 G CA 1.393 46.498 45.100 0.009 0.000 0.787 103 G HN 1.873 nan 8.290 nan 0.000 0.534 104 S N 0.410 116.118 115.700 0.013 0.000 2.407 104 S HA 0.003 4.470 4.470 -0.005 0.000 0.235 104 S C 2.288 176.897 174.600 0.015 0.000 1.036 104 S CA 1.434 59.643 58.200 0.015 0.000 1.013 104 S CB -0.673 62.538 63.200 0.019 0.000 0.820 104 S HN 1.506 nan 8.310 nan 0.000 0.476 105 G N 1.159 109.967 108.800 0.014 0.000 2.184 105 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.264 105 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.264 105 G C 0.598 175.508 174.900 0.016 0.000 0.975 105 G CA 0.651 45.759 45.100 0.013 0.000 0.642 105 G HN 0.683 nan 8.290 nan 0.000 0.536 106 E N -0.069 120.142 120.200 0.020 0.000 2.190 106 E HA 0.112 4.459 4.350 -0.005 0.000 0.191 106 E C 0.736 177.350 176.600 0.023 0.000 0.978 106 E CA 0.480 56.895 56.400 0.025 0.000 0.839 106 E CB 0.133 29.852 29.700 0.031 0.000 0.787 106 E HN 0.442 nan 8.360 nan 0.000 0.473 107 N N 0.773 119.482 118.700 0.016 0.000 2.405 107 N HA 0.372 5.109 4.740 -0.005 0.000 0.299 107 N C -1.202 174.309 175.510 0.002 0.000 1.075 107 N CA -0.440 52.614 53.050 0.006 0.000 0.884 107 N CB 2.458 40.948 38.487 0.006 0.000 1.194 107 N HN -0.162 nan 8.380 nan 0.000 0.491 108 V N 1.844 121.754 119.914 -0.005 0.000 2.686 108 V HA 0.381 4.498 4.120 -0.005 0.000 0.306 108 V C -0.533 175.561 176.094 0.000 0.000 1.065 108 V CA -0.825 61.474 62.300 -0.001 0.000 0.894 108 V CB 2.262 34.088 31.823 0.005 0.000 1.004 108 V HN 0.448 nan 8.190 nan 0.000 0.424 109 L N 4.362 125.587 121.223 0.004 0.000 2.322 109 L HA 0.902 5.239 4.340 -0.005 0.000 0.279 109 L C 0.141 177.023 176.870 0.021 0.000 1.036 109 L CA 0.628 55.477 54.840 0.015 0.000 0.807 109 L CB 1.911 43.967 42.059 -0.005 0.000 1.226 109 L HN 0.944 nan 8.230 nan 0.000 0.433 110 S N 2.603 118.328 115.700 0.041 0.000 2.537 110 S HA 0.629 5.095 4.470 -0.005 0.000 0.270 110 S C -0.910 173.723 174.600 0.056 0.000 1.142 110 S CA -0.969 57.252 58.200 0.035 0.000 0.870 110 S CB 1.105 64.324 63.200 0.031 0.000 1.112 110 S HN 0.402 nan 8.310 nan 0.000 0.466 111 V N 3.653 123.583 119.914 0.027 0.000 2.655 111 V HA 0.190 4.307 4.120 -0.005 0.000 0.300 111 V C 0.603 176.723 176.094 0.043 0.000 1.044 111 V CA 0.056 62.376 62.300 0.034 0.000 1.095 111 V CB 0.070 31.883 31.823 -0.016 0.000 0.952 111 V HN 0.990 nan 8.190 nan 0.000 0.485 112 H N 6.601 125.647 119.070 -0.039 0.000 2.673 112 H HA 0.369 4.922 4.556 -0.006 0.000 0.293 112 H C -2.675 172.571 175.328 -0.137 0.000 1.065 112 H CA -2.328 53.639 56.048 -0.135 0.000 1.236 112 H CB 1.791 31.397 29.762 -0.259 0.000 1.389 112 H HN 0.445 nan 8.280 nan 0.000 0.481 113 P HA -0.012 nan 4.420 nan 0.000 0.271 113 P C -0.290 176.885 177.300 -0.209 0.000 1.216 113 P CA -0.123 62.871 63.100 -0.177 0.000 0.771 113 P CB 1.197 32.787 31.700 -0.183 0.000 0.864 114 V N 1.050 120.970 119.914 0.010 0.000 3.019 114 V HA 0.460 4.576 4.120 -0.005 0.000 0.317 114 V C -0.127 175.988 176.094 0.035 0.000 1.094 114 V CA -1.459 60.839 62.300 -0.004 0.000 1.000 114 V CB 1.191 33.067 31.823 0.088 0.000 1.060 114 V HN 0.123 nan 8.190 nan 0.000 0.443 115 L N 2.172 123.330 121.223 -0.108 0.000 2.578 115 L HA 0.165 4.501 4.340 -0.005 0.000 0.279 115 L C 0.547 177.495 176.870 0.131 0.000 1.227 115 L CA 0.858 55.659 54.840 -0.066 0.000 0.900 115 L CB -0.777 41.146 42.059 -0.226 0.000 1.144 115 L HN 0.938 nan 8.230 nan 0.000 0.496 116 D N 2.176 122.645 120.400 0.116 0.000 2.619 116 D HA 0.157 4.794 4.640 -0.005 0.000 0.224 116 D C -0.131 176.245 176.300 0.128 0.000 1.133 116 D CA -0.278 53.817 54.000 0.158 0.000 1.017 116 D CB -0.009 40.777 40.800 -0.023 0.000 1.077 116 D HN 0.562 nan 8.370 nan 0.000 0.503 117 D N -0.428 120.076 120.400 0.173 0.000 2.607 117 D HA 0.178 4.815 4.640 -0.005 0.000 0.253 117 D C 0.453 176.838 176.300 0.142 0.000 1.171 117 D CA -0.612 53.484 54.000 0.160 0.000 1.084 117 D CB 0.002 40.911 40.800 0.182 0.000 1.203 117 D HN 0.013 nan 8.370 nan 0.000 0.629 118 N N -1.621 117.170 118.700 0.152 0.000 2.398 118 N HA 0.095 4.832 4.740 -0.005 0.000 0.188 118 N C 0.032 175.575 175.510 0.054 0.000 1.122 118 N CA 0.074 53.212 53.050 0.146 0.000 0.866 118 N CB 0.322 38.999 38.487 0.317 0.000 0.970 118 N HN 0.150 nan 8.380 nan 0.000 0.462 119 S N -0.197 115.545 115.700 0.069 0.000 2.601 119 S HA 0.066 4.532 4.470 -0.005 0.000 0.244 119 S C 1.739 176.293 174.600 -0.077 0.000 1.001 119 S CA -0.526 57.719 58.200 0.075 0.000 0.984 119 S CB -0.400 62.759 63.200 -0.069 0.000 0.842 119 S HN 0.565 nan 8.310 nan 0.000 0.474 120 C N 0.308 119.605 119.300 -0.004 0.000 2.411 120 C HA -0.017 4.440 4.460 -0.005 0.000 0.279 120 C C 2.321 177.249 174.990 -0.104 0.000 1.288 120 C CA 0.239 59.289 59.018 0.054 0.000 1.764 120 C CB -1.650 26.032 27.740 -0.096 0.000 1.974 120 C HN 0.535 nan 8.230 nan 0.000 0.498 121 L N 0.828 121.876 121.223 -0.292 0.000 2.012 121 L HA -0.028 4.309 4.340 -0.005 0.000 0.210 121 L C 2.383 178.912 176.870 -0.569 0.000 1.073 121 L CA 2.172 56.632 54.840 -0.633 0.000 0.748 121 L CB -0.863 40.604 42.059 -0.987 0.000 0.891 121 L HN 0.292 nan 8.230 nan 0.000 0.431 122 F N -0.888 118.915 119.950 -0.244 0.000 2.186 122 F HA -0.173 4.351 4.527 -0.006 0.000 0.299 122 F C 2.595 178.326 175.800 -0.116 0.000 1.090 122 F CA 1.446 59.325 58.000 -0.202 0.000 1.307 122 F CB -1.059 37.797 39.000 -0.240 0.000 1.019 122 F HN 0.210 nan 8.300 nan 0.000 0.489 123 H N -0.024 119.136 119.070 0.151 0.000 2.353 123 H HA -0.048 4.504 4.556 -0.005 0.000 0.300 123 H C 2.344 177.745 175.328 0.122 0.000 1.090 123 H CA 1.314 57.444 56.048 0.137 0.000 1.327 123 H CB -0.829 28.998 29.762 0.108 0.000 1.383 123 H HN 0.292 nan 8.280 nan 0.000 0.508 124 A N 1.104 124.019 122.820 0.157 0.000 1.873 124 A HA -0.089 4.228 4.320 -0.005 0.000 0.215 124 A C 2.712 180.342 177.584 0.077 0.000 1.186 124 A CA 1.208 53.316 52.037 0.118 0.000 0.616 124 A CB -0.731 18.300 19.000 0.051 0.000 0.823 124 A HN 0.272 nan 8.150 nan 0.000 0.442 125 I N -0.211 120.340 120.570 -0.032 0.000 2.179 125 I HA -0.271 3.895 4.170 -0.005 0.000 0.242 125 I C 3.009 179.090 176.117 -0.059 0.000 1.088 125 I CA 1.060 62.315 61.300 -0.075 0.000 1.357 125 I CB -0.487 37.432 38.000 -0.135 0.000 1.051 125 I HN 0.360 nan 8.210 nan 0.000 0.409 126 A N 0.326 123.186 122.820 0.066 0.000 1.908 126 A HA -0.305 4.011 4.320 -0.005 0.000 0.218 126 A C 2.317 179.967 177.584 0.111 0.000 1.181 126 A CA 1.776 53.909 52.037 0.159 0.000 0.627 126 A CB -1.160 18.028 19.000 0.314 0.000 0.818 126 A HN 0.510 nan 8.150 nan 0.000 0.445 127 Y N 0.680 121.008 120.300 0.047 0.000 2.145 127 Y HA -0.094 4.452 4.550 -0.006 0.000 0.286 127 Y C 2.532 178.382 175.900 -0.085 0.000 1.145 127 Y CA 1.562 59.654 58.100 -0.013 0.000 1.148 127 Y CB -0.733 37.710 38.460 -0.028 0.000 0.981 127 Y HN 0.250 nan 8.280 nan 0.000 0.507 128 G N -0.098 108.683 108.800 -0.031 0.000 2.422 128 G HA2 -0.206 3.750 3.960 -0.005 0.000 0.218 128 G HA3 -0.206 3.750 3.960 -0.005 0.000 0.218 128 G C 1.561 176.300 174.900 -0.268 0.000 1.146 128 G CA 1.433 46.457 45.100 -0.127 0.000 0.769 128 G HN 0.496 nan 8.290 nan 0.000 0.547 129 I N -1.734 118.621 120.570 -0.358 0.000 3.172 129 I HA 0.241 4.408 4.170 -0.005 0.000 0.278 129 I C 1.368 177.220 176.117 -0.442 0.000 1.174 129 I CA 0.354 61.341 61.300 -0.522 0.000 1.445 129 I CB 0.254 37.706 38.000 -0.915 0.000 1.175 129 I HN 0.020 nan 8.210 nan 0.000 0.447 130 F N 0.753 120.625 119.950 -0.131 0.000 2.724 130 F HA 0.274 4.798 4.527 -0.005 0.000 0.306 130 F C 1.387 177.090 175.800 -0.161 0.000 1.100 130 F CA -0.687 57.245 58.000 -0.115 0.000 1.255 130 F CB -0.301 38.660 39.000 -0.064 0.000 1.072 130 F HN -0.196 nan 8.300 nan 0.000 0.589 131 K N 0.759 121.075 120.400 -0.140 0.000 2.947 131 K HA -0.320 3.996 4.320 -0.005 0.000 0.279 131 K C 0.579 177.135 176.600 -0.074 0.000 1.052 131 K CA 1.430 57.505 56.287 -0.354 0.000 0.838 131 K CB -0.711 31.480 32.500 -0.516 0.000 1.230 131 K HN 0.465 nan 8.250 nan 0.000 0.436 132 Q N 1.191 121.031 119.800 0.067 0.000 2.413 132 Q HA 0.127 4.463 4.340 -0.005 0.000 0.258 132 Q C -1.154 174.926 176.000 0.133 0.000 1.037 132 Q CA -0.691 55.165 55.803 0.089 0.000 0.764 132 Q CB 1.142 29.901 28.738 0.034 0.000 1.217 132 Q HN 0.063 nan 8.270 nan 0.000 0.490 133 D N 2.141 122.643 120.400 0.170 0.000 2.772 133 D HA -0.070 4.567 4.640 -0.005 0.000 0.227 133 D C -1.032 175.360 176.300 0.152 0.000 1.114 133 D CA 1.154 55.283 54.000 0.214 0.000 0.832 133 D CB 0.620 41.550 40.800 0.217 0.000 1.154 133 D HN 0.472 nan 8.370 nan 0.000 0.514 134 S N 2.328 118.134 115.700 0.176 0.000 2.541 134 S HA 0.616 5.083 4.470 -0.005 0.000 0.280 134 S C -0.150 174.495 174.600 0.076 0.000 1.112 134 S CA -0.746 57.503 58.200 0.082 0.000 0.925 134 S CB 1.871 65.075 63.200 0.007 0.000 1.067 134 S HN 0.174 nan 8.310 nan 0.000 0.479 135 V N 4.284 124.179 119.914 -0.032 0.000 3.177 135 V HA 0.293 4.410 4.120 -0.005 0.000 0.220 135 V C 2.373 178.304 176.094 -0.273 0.000 1.395 135 V CA 0.550 62.747 62.300 -0.172 0.000 1.317 135 V CB -0.643 31.061 31.823 -0.198 0.000 1.148 135 V HN 0.901 nan 8.190 nan 0.000 0.499 136 R N 0.883 121.274 120.500 -0.181 0.000 2.115 136 R HA -0.252 4.085 4.340 -0.005 0.000 0.239 136 R C 1.874 178.076 176.300 -0.162 0.000 1.133 136 R CA 2.612 58.606 56.100 -0.175 0.000 0.935 136 R CB -0.374 29.857 30.300 -0.114 0.000 0.853 136 R HN 0.495 nan 8.270 nan 0.000 0.433 137 D N 0.398 120.727 120.400 -0.119 0.000 2.149 137 D HA -0.160 4.477 4.640 -0.005 0.000 0.198 137 D C 2.015 178.273 176.300 -0.071 0.000 0.990 137 D CA 1.081 55.024 54.000 -0.094 0.000 0.839 137 D CB -0.113 40.622 40.800 -0.108 0.000 0.948 137 D HN 0.317 nan 8.370 nan 0.000 0.460 138 L N 0.252 121.435 121.223 -0.067 0.000 2.072 138 L HA -0.077 4.260 4.340 -0.005 0.000 0.205 138 L C 2.650 179.448 176.870 -0.121 0.000 1.079 138 L CA 0.852 55.691 54.840 -0.003 0.000 0.752 138 L CB -0.180 41.965 42.059 0.143 0.000 0.906 138 L HN -0.070 nan 8.230 nan 0.000 0.436 139 R N -0.049 120.214 120.500 -0.395 0.000 2.091 139 R HA -0.103 4.234 4.340 -0.005 0.000 0.238 139 R C 0.858 177.051 176.300 -0.180 0.000 1.136 139 R CA 0.836 56.684 56.100 -0.421 0.000 0.959 139 R CB -0.189 29.773 30.300 -0.564 0.000 0.856 139 R HN 0.475 nan 8.270 nan 0.000 0.437 143 S N 0.222 115.925 115.700 0.005 0.000 2.400 143 S HA -0.285 4.182 4.470 -0.005 0.000 0.232 143 S C 1.840 176.444 174.600 0.007 0.000 1.025 143 S CA 2.706 60.919 58.200 0.022 0.000 0.993 143 S CB -0.151 63.049 63.200 -0.000 0.000 0.808 143 S HN 0.546 nan 8.310 nan 0.000 0.478 144 K N 0.388 120.784 120.400 -0.006 0.000 2.031 144 K HA -0.102 4.215 4.320 -0.005 0.000 0.205 144 K C 2.191 178.792 176.600 0.002 0.000 1.049 144 K CA 1.594 57.883 56.287 0.002 0.000 0.939 144 K CB -0.316 32.185 32.500 0.002 0.000 0.717 144 K HN 0.298 nan 8.250 nan 0.000 0.438 145 E N 0.587 120.774 120.200 -0.022 0.000 2.077 145 E HA -0.133 4.213 4.350 -0.005 0.000 0.193 145 E C 1.768 178.333 176.600 -0.058 0.000 0.989 145 E CA 1.340 57.729 56.400 -0.018 0.000 0.800 145 E CB -0.299 29.380 29.700 -0.035 0.000 0.746 145 E HN 0.133 nan 8.360 nan 0.000 0.452 146 V N 0.775 120.569 119.914 -0.199 0.000 2.282 146 V HA -0.287 3.830 4.120 -0.005 0.000 0.249 146 V C 2.539 178.651 176.094 0.030 0.000 1.057 146 V CA 1.987 64.172 62.300 -0.191 0.000 1.032 146 V CB -0.519 31.223 31.823 -0.135 0.000 0.645 146 V HN 0.328 nan 8.190 nan 0.000 0.447 147 L N 0.010 121.256 121.223 0.038 0.000 2.046 147 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 147 L C 2.168 179.080 176.870 0.071 0.000 1.077 147 L CA 1.474 56.350 54.840 0.060 0.000 0.747 147 L CB -0.598 41.489 42.059 0.047 0.000 0.896 147 L HN 0.373 nan 8.230 nan 0.000 0.432 148 N N -0.034 118.707 118.700 0.069 0.000 2.515 148 N HA -0.091 4.646 4.740 -0.005 0.000 0.185 148 N C 0.312 175.887 175.510 0.108 0.000 1.109 148 N CA 0.603 53.699 53.050 0.076 0.000 0.903 148 N CB -0.179 38.346 38.487 0.064 0.000 0.969 148 N HN 0.365 nan 8.380 nan 0.000 0.450 149 N N 0.028 118.827 118.700 0.165 0.000 2.726 149 N HA 0.153 4.889 4.740 -0.005 0.000 0.253 149 N C -2.334 173.308 175.510 0.219 0.000 1.530 149 N CA -1.252 51.914 53.050 0.193 0.000 0.772 149 N CB 1.162 39.797 38.487 0.247 0.000 1.220 149 N HN -0.138 nan 8.380 nan 0.000 0.508 150 P HA -0.049 nan 4.420 nan 0.000 0.234 150 P C 1.181 178.522 177.300 0.069 0.000 1.167 150 P CA 0.491 63.661 63.100 0.116 0.000 0.763 150 P CB 0.617 32.363 31.700 0.077 0.000 0.835 151 V N 0.864 120.801 119.914 0.039 0.000 2.379 151 V HA -0.145 3.971 4.120 -0.005 0.000 0.243 151 V C 2.826 178.875 176.094 -0.076 0.000 1.035 151 V CA 1.741 64.034 62.300 -0.011 0.000 1.035 151 V CB -0.886 30.929 31.823 -0.013 0.000 0.673 151 V HN 0.124 nan 8.190 nan 0.000 0.457 152 K N 0.133 120.441 120.400 -0.155 0.000 2.001 152 K HA -0.096 4.220 4.320 -0.005 0.000 0.208 152 K C 0.772 177.099 176.600 -0.455 0.000 1.048 152 K CA 1.462 57.513 56.287 -0.394 0.000 0.932 152 K CB -0.132 31.964 32.500 -0.673 0.000 0.715 152 K HN 0.400 nan 8.250 nan 0.000 0.437 153 F N 2.980 122.917 119.950 -0.023 0.000 2.660 153 F HA 0.161 4.686 4.527 -0.004 0.000 0.342 153 F C -0.044 175.724 175.800 -0.053 0.000 1.195 153 F CA -1.216 56.752 58.000 -0.054 0.000 1.300 153 F CB -0.643 38.320 39.000 -0.062 0.000 1.616 153 F HN 0.157 nan 8.300 nan 0.000 0.592 154 N N -1.443 117.281 118.700 0.040 0.000 2.379 154 N HA 0.094 4.830 4.740 -0.005 0.000 0.260 154 N C 0.472 175.992 175.510 0.016 0.000 1.254 154 N CA -0.486 52.580 53.050 0.027 0.000 0.958 154 N CB 0.509 38.995 38.487 -0.003 0.000 1.208 154 N HN 0.056 nan 8.380 nan 0.000 0.532 155 D N -0.829 119.578 120.400 0.013 0.000 2.178 155 D HA -0.095 4.541 4.640 -0.005 0.000 0.201 155 D C 1.609 177.904 176.300 -0.008 0.000 0.980 155 D CA 1.754 55.758 54.000 0.006 0.000 0.842 155 D CB -0.329 40.478 40.800 0.011 0.000 0.948 155 D HN 0.657 nan 8.370 nan 0.000 0.472 156 A N 0.583 123.397 122.820 -0.010 0.000 1.874 156 A HA -0.071 4.245 4.320 -0.005 0.000 0.214 156 A C 2.079 179.651 177.584 -0.019 0.000 1.189 156 A CA 0.517 52.545 52.037 -0.015 0.000 0.615 156 A CB -0.396 18.596 19.000 -0.015 0.000 0.830 156 A HN 0.071 nan 8.150 nan 0.000 0.443 157 I N 0.175 120.732 120.570 -0.021 0.000 2.194 157 I HA -0.242 3.924 4.170 -0.005 0.000 0.246 157 I C 2.213 178.312 176.117 -0.031 0.000 1.093 157 I CA 1.543 62.830 61.300 -0.021 0.000 1.355 157 I CB -1.200 36.785 38.000 -0.025 0.000 1.046 157 I HN 0.282 nan 8.210 nan 0.000 0.413 158 L N -0.236 120.949 121.223 -0.064 0.000 2.492 158 L HA -0.043 4.293 4.340 -0.005 0.000 0.223 158 L C 0.854 177.673 176.870 -0.085 0.000 1.132 158 L CA 0.337 55.069 54.840 -0.179 0.000 0.850 158 L CB -0.361 41.537 42.059 -0.269 0.000 0.966 158 L HN 0.221 nan 8.230 nan 0.000 0.454 159 D N 1.019 121.397 120.400 -0.037 0.000 2.945 159 D HA -0.248 4.388 4.640 -0.005 0.000 0.225 159 D C 0.220 176.508 176.300 -0.020 0.000 1.158 159 D CA 1.176 55.163 54.000 -0.021 0.000 0.805 159 D CB -0.371 40.420 40.800 -0.015 0.000 1.098 159 D HN 0.508 nan 8.370 nan 0.000 0.426 160 K N -1.246 119.150 120.400 -0.007 0.000 2.639 160 K HA 0.438 4.754 4.320 -0.005 0.000 0.279 160 K C -3.128 173.492 176.600 0.034 0.000 0.976 160 K CA -1.375 54.919 56.287 0.011 0.000 0.861 160 K CB 1.356 33.881 32.500 0.041 0.000 1.436 160 K HN -0.282 nan 8.250 nan 0.000 0.400 161 P HA 0.020 nan 4.420 nan 0.000 0.271 161 P C 0.022 177.370 177.300 0.081 0.000 1.226 161 P CA -0.082 63.047 63.100 0.048 0.000 0.765 161 P CB 0.649 32.373 31.700 0.040 0.000 0.835 162 N N 5.020 123.763 118.700 0.071 0.000 2.122 162 N HA -0.275 4.462 4.740 -0.005 0.000 0.199 162 N C 1.293 176.876 175.510 0.121 0.000 1.007 162 N CA 2.295 55.400 53.050 0.091 0.000 0.892 162 N CB 0.067 38.602 38.487 0.079 0.000 1.050 162 N HN 0.494 nan 8.380 nan 0.000 0.468 163 K N -0.591 119.867 120.400 0.098 0.000 2.103 163 K HA -0.064 4.253 4.320 -0.005 0.000 0.204 163 K C 1.398 178.069 176.600 0.118 0.000 1.052 163 K CA 1.422 57.766 56.287 0.095 0.000 0.945 163 K CB -0.181 32.359 32.500 0.067 0.000 0.722 163 K HN -0.025 nan 8.250 nan 0.000 0.443 164 D N 0.712 121.184 120.400 0.120 0.000 2.097 164 D HA -0.179 4.458 4.640 -0.005 0.000 0.195 164 D C 1.799 178.223 176.300 0.206 0.000 0.989 164 D CA 1.137 55.214 54.000 0.129 0.000 0.827 164 D CB -0.429 40.421 40.800 0.083 0.000 0.966 164 D HN 0.297 nan 8.370 nan 0.000 0.456 165 Y N 1.091 121.452 120.300 0.101 0.000 2.224 165 Y HA -0.177 4.371 4.550 -0.005 0.000 0.289 165 Y C 2.239 178.269 175.900 0.216 0.000 1.146 165 Y CA 1.593 59.800 58.100 0.179 0.000 1.182 165 Y CB -0.109 38.410 38.460 0.099 0.000 0.983 165 Y HN -0.041 nan 8.280 nan 0.000 0.524 166 A N -0.201 122.807 122.820 0.313 0.000 1.902 166 A HA -0.203 4.113 4.320 -0.005 0.000 0.217 166 A C 2.069 179.721 177.584 0.114 0.000 1.181 166 A CA 1.691 53.843 52.037 0.190 0.000 0.623 166 A CB -0.497 18.581 19.000 0.129 0.000 0.818 166 A HN 0.467 nan 8.150 nan 0.000 0.443 167 Q N -1.634 118.239 119.800 0.121 0.000 2.049 167 Q HA -0.182 4.155 4.340 -0.005 0.000 0.198 167 Q C 1.869 177.917 176.000 0.080 0.000 0.971 167 Q CA 1.521 57.373 55.803 0.081 0.000 0.833 167 Q CB -0.712 28.078 28.738 0.086 0.000 0.896 167 Q HN 0.887 nan 8.270 nan 0.000 0.434 168 W N 1.351 122.605 121.300 -0.078 0.000 2.318 168 W HA -0.226 4.431 4.660 -0.005 0.000 0.313 168 W C 1.843 178.265 176.519 -0.162 0.000 1.221 168 W CA 1.413 58.682 57.345 -0.126 0.000 1.266 168 W CB -0.370 28.987 29.460 -0.172 0.000 1.150 168 W HN 0.168 nan 8.180 nan 0.000 0.496 169 I N 0.699 121.152 120.570 -0.195 0.000 3.176 169 I HA -0.121 4.045 4.170 -0.005 0.000 0.275 169 I C 1.730 177.647 176.117 -0.333 0.000 1.298 169 I CA 1.247 62.310 61.300 -0.394 0.000 1.445 169 I CB -0.470 37.441 38.000 -0.149 0.000 1.075 169 I HN 0.043 nan 8.210 nan 0.000 0.482 170 L N -0.347 120.728 121.223 -0.246 0.000 2.492 170 L HA 0.023 4.360 4.340 -0.005 0.000 0.223 170 L C 1.307 178.033 176.870 -0.241 0.000 1.132 170 L CA 0.246 54.957 54.840 -0.215 0.000 0.850 170 L CB -0.450 41.534 42.059 -0.125 0.000 0.966 170 L HN 0.075 nan 8.230 nan 0.000 0.454 174 S N 1.722 117.295 115.700 -0.211 0.000 2.474 174 S HA 0.227 4.693 4.470 -0.005 0.000 0.276 174 S C -0.715 173.901 174.600 0.026 0.000 1.227 174 S CA -0.565 57.346 58.200 -0.483 0.000 1.050 174 S CB 0.088 62.332 63.200 -1.593 0.000 0.939 174 S HN 0.139 nan 8.310 nan 0.000 0.490 175 W N 2.856 124.136 121.300 -0.033 0.000 2.356 175 W HA 0.432 5.088 4.660 -0.006 0.000 0.311 175 W C 1.011 177.607 176.519 0.127 0.000 1.328 175 W CA -1.108 56.306 57.345 0.114 0.000 1.251 175 W CB -0.352 29.233 29.460 0.210 0.000 1.280 175 W HN 0.780 nan 8.180 nan 0.000 0.524 176 G N 1.502 110.395 108.800 0.156 0.000 2.594 176 G HA2 0.528 4.485 3.960 -0.005 0.000 0.243 176 G HA3 0.528 4.485 3.960 -0.005 0.000 0.243 176 G C 0.083 174.985 174.900 0.004 0.000 1.229 176 G CA 0.212 45.285 45.100 -0.045 0.000 0.843 176 G HN 0.684 nan 8.290 nan 0.000 0.578 177 G N -1.136 107.666 108.800 0.004 0.000 2.896 177 G HA2 0.590 4.547 3.960 -0.005 0.000 0.247 177 G HA3 0.590 4.547 3.960 -0.005 0.000 0.247 177 G C 1.061 175.908 174.900 -0.088 0.000 1.187 177 G CA 0.464 45.576 45.100 0.020 0.000 0.837 177 G HN 1.112 nan 8.290 nan 0.000 0.559 178 A N -0.479 122.338 122.820 -0.006 0.000 1.940 178 A HA 0.047 4.363 4.320 -0.005 0.000 0.219 178 A C 2.364 179.929 177.584 -0.033 0.000 1.176 178 A CA 1.894 53.907 52.037 -0.040 0.000 0.631 178 A CB -0.671 18.463 19.000 0.225 0.000 0.814 178 A HN 0.500 nan 8.150 nan 0.000 0.446 179 I N -0.651 119.973 120.570 0.091 0.000 2.179 179 I HA -0.245 3.922 4.170 -0.005 0.000 0.242 179 I C 2.469 178.626 176.117 0.067 0.000 1.088 179 I CA 1.594 62.971 61.300 0.128 0.000 1.357 179 I CB -0.444 37.649 38.000 0.155 0.000 1.051 179 I HN 0.250 nan 8.210 nan 0.000 0.409 180 E N 1.103 121.337 120.200 0.057 0.000 2.058 180 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 180 E C 2.134 178.664 176.600 -0.117 0.000 0.997 180 E CA 1.311 57.718 56.400 0.012 0.000 0.801 180 E CB -0.350 29.349 29.700 -0.003 0.000 0.746 180 E HN 0.450 nan 8.360 nan 0.000 0.450 181 I N 0.356 120.752 120.570 -0.290 0.000 2.163 181 I HA -0.237 3.930 4.170 -0.005 0.000 0.243 181 I C 2.364 178.303 176.117 -0.297 0.000 1.085 181 I CA 1.404 62.440 61.300 -0.439 0.000 1.347 181 I CB -0.689 36.783 38.000 -0.880 0.000 1.044 181 I HN 0.209 nan 8.210 nan 0.000 0.408 182 G N 1.207 109.882 108.800 -0.209 0.000 2.446 182 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.217 182 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.217 182 G C 1.690 176.667 174.900 0.129 0.000 1.168 182 G CA 0.762 45.906 45.100 0.072 0.000 0.771 182 G HN 0.318 nan 8.290 nan 0.000 0.551 183 I N 0.553 121.183 120.570 0.100 0.000 2.179 183 I HA -0.122 4.044 4.170 -0.005 0.000 0.242 183 I C 2.701 178.862 176.117 0.074 0.000 1.088 183 I CA 0.862 62.224 61.300 0.102 0.000 1.357 183 I CB -0.236 37.767 38.000 0.005 0.000 1.051 183 I HN 0.160 nan 8.210 nan 0.000 0.409 184 I N -0.054 120.534 120.570 0.029 0.000 2.226 184 I HA -0.296 3.871 4.170 -0.005 0.000 0.245 184 I C 2.808 178.931 176.117 0.010 0.000 1.100 184 I CA 1.297 62.608 61.300 0.019 0.000 1.374 184 I CB -0.422 37.572 38.000 -0.010 0.000 1.057 184 I HN 0.233 nan 8.210 nan 0.000 0.413 185 S N 0.825 116.543 115.700 0.030 0.000 2.353 185 S HA -0.250 4.217 4.470 -0.005 0.000 0.222 185 S C 1.816 176.486 174.600 0.117 0.000 1.035 185 S CA 1.925 60.173 58.200 0.080 0.000 1.025 185 S CB -0.310 63.011 63.200 0.202 0.000 0.902 185 S HN 0.358 nan 8.310 nan 0.000 0.440 186 D N 1.294 121.835 120.400 0.234 0.000 2.127 186 D HA -0.114 4.523 4.640 -0.005 0.000 0.190 186 D C 2.238 178.613 176.300 0.125 0.000 1.000 186 D CA 1.645 55.819 54.000 0.290 0.000 0.839 186 D CB -0.747 40.205 40.800 0.254 0.000 0.955 186 D HN 0.523 nan 8.370 nan 0.000 0.446 187 A N 0.152 123.019 122.820 0.078 0.000 1.972 187 A HA -0.084 4.233 4.320 -0.005 0.000 0.219 187 A C 2.204 179.783 177.584 -0.009 0.000 1.169 187 A CA 0.915 52.981 52.037 0.047 0.000 0.635 187 A CB -0.425 18.610 19.000 0.057 0.000 0.810 187 A HN 0.275 nan 8.150 nan 0.000 0.446 188 L N -1.629 119.550 121.223 -0.072 0.000 2.667 188 L HA 0.353 4.690 4.340 -0.005 0.000 0.232 188 L C 1.259 177.942 176.870 -0.311 0.000 1.138 188 L CA 0.218 54.980 54.840 -0.130 0.000 0.921 188 L CB -0.120 41.867 42.059 -0.121 0.000 1.180 188 L HN 0.412 nan 8.230 nan 0.000 0.487 189 A N 0.473 122.965 122.820 -0.546 0.000 2.596 189 A HA -0.150 4.167 4.320 -0.005 0.000 0.300 189 A C -0.003 176.877 177.584 -1.174 0.000 1.495 189 A CA 0.674 51.929 52.037 -1.303 0.000 0.769 189 A CB -2.028 16.590 19.000 -0.637 0.000 1.047 189 A HN 0.168 nan 8.150 nan 0.000 0.436 190 V N -0.665 118.773 119.914 -0.793 0.000 2.686 190 V HA 0.730 4.846 4.120 -0.005 0.000 0.306 190 V C 0.626 176.735 176.094 0.026 0.000 1.065 190 V CA -0.578 61.546 62.300 -0.293 0.000 0.894 190 V CB 1.728 33.428 31.823 -0.205 0.000 1.004 190 V HN 1.513 nan 8.190 nan 0.000 0.424 191 A N 5.426 128.416 122.820 0.282 0.000 2.386 191 A HA 0.802 5.119 4.320 -0.005 0.000 0.248 191 A C -0.439 177.328 177.584 0.305 0.000 1.082 191 A CA -0.099 52.196 52.037 0.430 0.000 0.789 191 A CB 0.222 19.539 19.000 0.529 0.000 1.025 191 A HN 0.766 nan 8.150 nan 0.000 0.490 192 I N 1.590 122.398 120.570 0.397 0.000 2.447 192 I HA 0.273 4.440 4.170 -0.005 0.000 0.287 192 I C -1.421 175.064 176.117 0.614 0.000 1.023 192 I CA -0.411 61.091 61.300 0.337 0.000 1.083 192 I CB 1.487 39.563 38.000 0.126 0.000 1.245 192 I HN 0.509 nan 8.210 nan 0.000 0.434 193 Y N 5.552 125.994 120.300 0.237 0.000 2.331 193 Y HA 0.405 4.952 4.550 -0.005 0.000 0.338 193 Y C 0.129 176.155 175.900 0.210 0.000 0.976 193 Y CA -1.377 56.834 58.100 0.184 0.000 1.137 193 Y CB 1.616 40.101 38.460 0.041 0.000 1.172 193 Y HN 0.129 nan 8.280 nan 0.000 0.478 194 V N 5.086 125.235 119.914 0.391 0.000 2.385 194 V HA 0.200 4.317 4.120 -0.005 0.000 0.269 194 V C -0.011 176.240 176.094 0.261 0.000 1.043 194 V CA -0.871 61.636 62.300 0.345 0.000 0.906 194 V CB 0.999 33.048 31.823 0.376 0.000 0.995 194 V HN 0.475 nan 8.190 nan 0.000 0.467 195 V N 4.549 124.612 119.914 0.248 0.000 2.356 195 V HA 0.170 4.287 4.120 -0.005 0.000 0.258 195 V C 0.325 176.529 176.094 0.184 0.000 1.065 195 V CA -0.272 62.134 62.300 0.176 0.000 0.935 195 V CB 0.946 32.854 31.823 0.141 0.000 1.061 195 V HN 0.851 nan 8.190 nan 0.000 0.484 196 D N 4.545 125.047 120.400 0.169 0.000 2.380 196 D HA 0.281 4.917 4.640 -0.005 0.000 0.230 196 D C 0.979 177.328 176.300 0.082 0.000 1.154 196 D CA -0.125 53.993 54.000 0.197 0.000 0.859 196 D CB 1.130 42.058 40.800 0.214 0.000 1.045 196 D HN 0.425 nan 8.370 nan 0.000 0.495 197 I N 2.527 123.105 120.570 0.014 0.000 2.179 197 I HA -0.233 3.934 4.170 -0.005 0.000 0.242 197 I C 1.809 177.898 176.117 -0.047 0.000 1.088 197 I CA 0.932 62.209 61.300 -0.037 0.000 1.357 197 I CB -0.014 37.931 38.000 -0.092 0.000 1.051 197 I HN 0.378 nan 8.210 nan 0.000 0.409 198 D N 0.639 120.997 120.400 -0.069 0.000 2.178 198 D HA -0.139 4.498 4.640 -0.005 0.000 0.201 198 D C 2.036 178.331 176.300 -0.008 0.000 0.980 198 D CA 1.299 55.266 54.000 -0.055 0.000 0.842 198 D CB 0.113 40.876 40.800 -0.063 0.000 0.948 198 D HN 0.328 nan 8.370 nan 0.000 0.472 199 A N -0.547 122.288 122.820 0.026 0.000 2.132 199 A HA 0.194 4.511 4.320 -0.005 0.000 0.213 199 A C 0.966 178.562 177.584 0.021 0.000 1.154 199 A CA 0.421 52.480 52.037 0.037 0.000 0.753 199 A CB 0.133 19.173 19.000 0.067 0.000 0.826 199 A HN 0.157 nan 8.150 nan 0.000 0.469 200 V N -0.396 119.527 119.914 0.015 0.000 5.691 200 V HA -0.262 3.855 4.120 -0.005 0.000 0.288 200 V C -0.003 176.098 176.094 0.012 0.000 0.615 200 V CA 1.898 64.204 62.300 0.009 0.000 0.619 200 V CB -2.415 29.407 31.823 -0.001 0.000 0.296 200 V HN 0.732 nan 8.190 nan 0.000 0.834 201 K N 0.535 120.950 120.400 0.025 0.000 2.509 201 K HA 0.811 5.128 4.320 -0.005 0.000 0.266 201 K C -0.683 175.930 176.600 0.022 0.000 0.987 201 K CA -1.086 55.208 56.287 0.012 0.000 0.868 201 K CB 2.811 35.315 32.500 0.008 0.000 1.421 201 K HN 0.193 nan 8.250 nan 0.000 0.444 202 I N 2.163 122.723 120.570 -0.016 0.000 2.382 202 I HA 0.213 4.379 4.170 -0.005 0.000 0.286 202 I C -0.786 175.274 176.117 -0.095 0.000 1.002 202 I CA -0.609 60.675 61.300 -0.026 0.000 1.135 202 I CB 1.646 39.608 38.000 -0.063 0.000 1.288 202 I HN 0.477 nan 8.210 nan 0.000 0.448 203 E N 6.705 126.879 120.200 -0.044 0.000 2.115 203 E HA 0.321 4.668 4.350 -0.005 0.000 0.282 203 E C -0.947 175.531 176.600 -0.204 0.000 0.987 203 E CA -0.613 55.706 56.400 -0.135 0.000 0.797 203 E CB 1.245 30.918 29.700 -0.044 0.000 1.086 203 E HN 0.381 nan 8.360 nan 0.000 0.397 204 K N 2.697 122.848 120.400 -0.416 0.000 2.130 204 K HA 0.432 4.748 4.320 -0.005 0.000 0.268 204 K C -0.770 175.587 176.600 -0.404 0.000 0.983 204 K CA -0.562 55.459 56.287 -0.443 0.000 0.893 204 K CB 1.104 33.150 32.500 -0.757 0.000 1.066 204 K HN 0.332 nan 8.250 nan 0.000 0.450 205 F N 1.413 121.401 119.950 0.062 0.000 2.427 205 F HA 0.231 4.755 4.527 -0.005 0.000 0.348 205 F C 0.318 176.219 175.800 0.168 0.000 1.125 205 F CA -0.669 57.392 58.000 0.101 0.000 0.989 205 F CB 1.159 40.230 39.000 0.118 0.000 1.165 205 F HN 0.710 nan 8.300 nan 0.000 0.442 206 N N 0.908 119.733 118.700 0.210 0.000 2.776 206 N HA -0.220 4.517 4.740 -0.005 0.000 0.250 206 N C 1.369 176.954 175.510 0.125 0.000 1.112 206 N CA 0.637 53.767 53.050 0.132 0.000 0.733 206 N CB -0.272 38.367 38.487 0.252 0.000 1.097 206 N HN 0.775 nan 8.380 nan 0.000 0.558 207 E N 0.953 121.227 120.200 0.123 0.000 2.265 207 E HA -0.205 4.142 4.350 -0.005 0.000 0.196 207 E C 0.596 177.234 176.600 0.063 0.000 0.996 207 E CA 2.046 58.539 56.400 0.156 0.000 0.832 207 E CB -0.072 29.627 29.700 -0.003 0.000 0.756 207 E HN 0.638 nan 8.360 nan 0.000 0.491 208 D N 0.107 120.491 120.400 -0.026 0.000 2.363 208 D HA 0.105 4.741 4.640 -0.005 0.000 0.214 208 D C 1.157 177.384 176.300 -0.120 0.000 1.093 208 D CA -0.033 53.937 54.000 -0.050 0.000 0.837 208 D CB 0.335 41.102 40.800 -0.055 0.000 0.948 208 D HN 0.160 nan 8.370 nan 0.000 0.507 209 K N -0.722 119.524 120.400 -0.255 0.000 2.287 209 K HA 0.215 4.532 4.320 -0.005 0.000 0.199 209 K C -0.425 175.841 176.600 -0.556 0.000 1.061 209 K CA 0.394 56.357 56.287 -0.541 0.000 0.976 209 K CB 0.506 32.420 32.500 -0.975 0.000 0.898 209 K HN -0.001 nan 8.250 nan 0.000 0.492 210 F N 0.745 120.754 119.950 0.099 0.000 2.529 210 F HA 0.261 4.786 4.527 -0.004 0.000 0.320 210 F C 0.468 176.348 175.800 0.133 0.000 1.118 210 F CA -1.494 56.566 58.000 0.102 0.000 0.915 210 F CB 1.578 40.639 39.000 0.102 0.000 1.161 210 F HN -0.202 nan 8.300 nan 0.000 0.445 211 D N 0.015 120.591 120.400 0.292 0.000 2.216 211 D HA -0.027 4.610 4.640 -0.005 0.000 0.208 211 D C 0.173 176.625 176.300 0.254 0.000 0.960 211 D CA 0.939 55.081 54.000 0.236 0.000 0.861 211 D CB 0.056 40.954 40.800 0.163 0.000 0.985 211 D HN 0.310 nan 8.370 nan 0.000 0.493 212 N N 0.973 119.780 118.700 0.179 0.000 2.513 212 N HA 0.147 4.884 4.740 -0.005 0.000 0.268 212 N C -0.347 175.236 175.510 0.121 0.000 1.180 212 N CA 0.111 53.200 53.050 0.064 0.000 0.948 212 N CB 0.513 38.984 38.487 -0.025 0.000 1.083 212 N HN 0.181 nan 8.380 nan 0.000 0.455 213 Y N -1.041 119.212 120.300 -0.079 0.000 2.597 213 Y HA 0.682 5.229 4.550 -0.005 0.000 0.340 213 Y C -0.556 175.264 175.900 -0.134 0.000 1.097 213 Y CA -1.431 56.544 58.100 -0.209 0.000 1.037 213 Y CB 0.768 38.791 38.460 -0.729 0.000 1.305 213 Y HN 0.435 nan 8.280 nan 0.000 0.463 214 I N 0.420 121.024 120.570 0.057 0.000 2.982 214 I HA 0.760 4.926 4.170 -0.005 0.000 0.312 214 I C -1.487 174.774 176.117 0.239 0.000 1.041 214 I CA -1.442 59.922 61.300 0.107 0.000 1.053 214 I CB 2.312 40.322 38.000 0.016 0.000 1.248 214 I HN 0.637 nan 8.210 nan 0.000 0.471 215 L N 4.377 125.757 121.223 0.261 0.000 2.333 215 L HA 0.600 4.936 4.340 -0.005 0.000 0.280 215 L C -0.397 176.604 176.870 0.219 0.000 1.004 215 L CA -0.667 54.329 54.840 0.260 0.000 0.820 215 L CB 1.740 43.936 42.059 0.228 0.000 1.247 215 L HN 0.592 nan 8.230 nan 0.000 0.416 216 I N 0.837 121.546 120.570 0.232 0.000 2.603 216 I HA 0.590 4.757 4.170 -0.005 0.000 0.300 216 I C -1.220 175.075 176.117 0.297 0.000 1.017 216 I CA -1.080 60.365 61.300 0.243 0.000 1.098 216 I CB 2.306 40.425 38.000 0.198 0.000 1.279 216 I HN 0.385 nan 8.210 nan 0.000 0.437 217 L N 5.363 126.752 121.223 0.277 0.000 2.280 217 L HA 0.525 4.862 4.340 -0.005 0.000 0.287 217 L C -1.392 175.583 176.870 0.175 0.000 1.023 217 L CA -0.218 54.745 54.840 0.205 0.000 0.819 217 L CB 1.158 43.294 42.059 0.129 0.000 1.212 217 L HN 0.597 nan 8.230 nan 0.000 0.420 218 F N 5.697 125.602 119.950 -0.074 0.000 2.402 218 F HA 0.403 4.927 4.527 -0.005 0.000 0.355 218 F C 0.687 176.371 175.800 -0.192 0.000 1.123 218 F CA -0.811 56.971 58.000 -0.363 0.000 1.021 218 F CB 0.921 39.655 39.000 -0.444 0.000 1.160 218 F HN 0.683 nan 8.300 nan 0.000 0.451 219 N N 3.462 121.738 118.700 -0.707 0.000 2.235 219 N HA 0.257 4.994 4.740 -0.005 0.000 0.209 219 N C 1.120 176.191 175.510 -0.731 0.000 1.122 219 N CA 0.483 53.219 53.050 -0.523 0.000 0.845 219 N CB 0.544 38.924 38.487 -0.178 0.000 1.004 219 N HN 0.935 nan 8.380 nan 0.000 0.499 220 G N 0.851 108.612 108.800 -1.731 0.000 2.308 220 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.221 220 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.221 220 G C 0.535 175.177 174.900 -0.430 0.000 1.032 220 G CA 0.428 44.871 45.100 -1.096 0.000 0.623 220 G HN 0.565 nan 8.290 nan 0.000 0.506 221 I N -2.455 117.957 120.570 -0.264 0.000 4.442 221 I HA 0.661 4.828 4.170 -0.005 0.000 0.331 221 I C -0.145 175.911 176.117 -0.101 0.000 1.364 221 I CA -0.333 60.986 61.300 0.031 0.000 1.207 221 I CB 0.405 38.496 38.000 0.152 0.000 1.298 221 I HN 0.369 nan 8.210 nan 0.000 0.463 222 H N -0.251 118.662 119.070 -0.261 0.000 3.046 222 H HA 0.640 5.193 4.556 -0.005 0.000 0.363 222 H C -2.087 173.144 175.328 -0.162 0.000 1.203 222 H CA -0.720 55.222 56.048 -0.177 0.000 1.169 222 H CB 1.523 31.232 29.762 -0.088 0.000 1.851 222 H HN 0.007 nan 8.280 nan 0.000 0.546 223 Y N 2.192 122.143 120.300 -0.582 0.000 2.409 223 Y HA 0.389 4.936 4.550 -0.006 0.000 0.339 223 Y C -0.133 175.521 175.900 -0.410 0.000 1.033 223 Y CA -0.363 57.556 58.100 -0.303 0.000 1.094 223 Y CB 1.584 39.941 38.460 -0.172 0.000 1.210 223 Y HN 0.627 nan 8.280 nan 0.000 0.456 224 D N -0.257 120.192 120.400 0.082 0.000 2.585 224 D HA 0.344 4.981 4.640 -0.005 0.000 0.254 224 D C -0.976 175.423 176.300 0.165 0.000 1.067 224 D CA -0.592 53.479 54.000 0.117 0.000 1.090 224 D CB 2.112 42.993 40.800 0.137 0.000 1.408 224 D HN 0.379 nan 8.370 nan 0.000 0.554 225 S N -0.493 115.310 115.700 0.171 0.000 2.681 225 S HA 0.741 5.208 4.470 -0.005 0.000 0.299 225 S C -1.019 173.697 174.600 0.194 0.000 1.113 225 S CA -0.649 57.672 58.200 0.202 0.000 1.013 225 S CB 0.559 63.916 63.200 0.261 0.000 1.076 225 S HN 0.281 nan 8.310 nan 0.000 0.534 226 L N 2.914 124.260 121.223 0.204 0.000 2.385 226 L HA 0.561 4.897 4.340 -0.005 0.000 0.273 226 L C 0.087 177.093 176.870 0.227 0.000 0.990 226 L CA -0.647 54.304 54.840 0.185 0.000 0.821 226 L CB 2.238 44.388 42.059 0.152 0.000 1.279 226 L HN 0.920 nan 8.230 nan 0.000 0.412 230 E N -0.393 119.790 120.200 -0.028 0.000 2.791 230 E HA -0.244 4.103 4.350 -0.005 0.000 0.271 230 E C -0.095 176.601 176.600 0.160 0.000 1.044 230 E CA 1.301 57.756 56.400 0.091 0.000 0.814 230 E CB -1.719 28.060 29.700 0.133 0.000 1.400 230 E HN 0.573 nan 8.360 nan 0.000 0.423 231 F N -1.020 118.947 119.950 0.029 0.000 2.938 231 F HA 0.355 4.879 4.527 -0.005 0.000 0.370 231 F C 0.167 175.911 175.800 -0.093 0.000 0.981 231 F CA -0.373 57.612 58.000 -0.024 0.000 1.108 231 F CB 0.464 39.450 39.000 -0.024 0.000 1.086 231 F HN -0.117 nan 8.300 nan 0.000 0.569 232 K N 1.544 121.724 120.400 -0.367 0.000 2.244 232 K HA 0.518 4.835 4.320 -0.005 0.000 0.260 232 K C 0.038 176.370 176.600 -0.448 0.000 0.951 232 K CA 0.366 56.428 56.287 -0.376 0.000 0.826 232 K CB 1.619 33.807 32.500 -0.519 0.000 1.108 232 K HN 0.249 nan 8.250 nan 0.000 0.433 233 T N -1.082 113.161 114.554 -0.518 0.000 2.969 233 T HA 0.165 4.512 4.350 -0.005 0.000 0.258 233 T C 0.010 174.353 174.700 -0.595 0.000 0.962 233 T CA -0.142 61.716 62.100 -0.404 0.000 0.903 233 T CB 0.392 69.136 68.868 -0.205 0.000 1.177 233 T HN 0.196 nan 8.240 nan 0.000 0.511 234 V N 3.047 122.514 119.914 -0.746 0.000 2.328 234 V HA 0.589 4.705 4.120 -0.005 0.000 0.278 234 V C -0.915 174.667 176.094 -0.854 0.000 1.021 234 V CA -0.951 60.980 62.300 -0.615 0.000 0.838 234 V CB 0.190 31.788 31.823 -0.375 0.000 0.999 234 V HN 0.343 nan 8.190 nan 0.000 0.447 235 F N 2.778 122.354 119.950 -0.622 0.000 2.518 235 F HA 0.552 5.076 4.527 -0.006 0.000 0.338 235 F C 0.574 176.009 175.800 -0.608 0.000 1.065 235 F CA -0.828 56.763 58.000 -0.682 0.000 1.012 235 F CB 1.154 39.600 39.000 -0.923 0.000 1.297 235 F HN 0.361 nan 8.300 nan 0.000 0.489 236 N N 0.871 119.521 118.700 -0.084 0.000 2.461 236 N HA 0.112 4.849 4.740 -0.005 0.000 0.284 236 N C 0.067 175.713 175.510 0.226 0.000 1.049 236 N CA -0.408 52.678 53.050 0.061 0.000 0.889 236 N CB 1.722 40.233 38.487 0.041 0.000 1.365 236 N HN 0.812 nan 8.380 nan 0.000 0.499 237 K N 2.321 122.939 120.400 0.364 0.000 2.515 237 K HA 0.023 4.340 4.320 -0.005 0.000 0.196 237 K C 0.092 176.809 176.600 0.195 0.000 1.038 237 K CA 0.892 57.391 56.287 0.352 0.000 0.967 237 K CB 0.143 32.839 32.500 0.326 0.000 0.780 237 K HN 0.309 nan 8.250 nan 0.000 0.483 238 N N 1.075 119.865 118.700 0.151 0.000 2.336 238 N HA 0.007 4.744 4.740 -0.005 0.000 0.189 238 N C -0.315 175.246 175.510 0.086 0.000 1.113 238 N CA 0.310 53.421 53.050 0.102 0.000 0.858 238 N CB 0.404 38.941 38.487 0.083 0.000 0.970 238 N HN 0.431 nan 8.380 nan 0.000 0.471 239 Q N 0.222 120.081 119.800 0.098 0.000 2.222 239 Q HA 0.262 4.598 4.340 -0.005 0.000 0.252 239 Q C -1.635 174.414 176.000 0.081 0.000 0.926 239 Q CA -1.829 54.022 55.803 0.080 0.000 0.899 239 Q CB 1.364 30.148 28.738 0.077 0.000 1.250 239 Q HN -0.070 nan 8.270 nan 0.000 0.441 240 P HA -0.275 nan 4.420 nan 0.000 0.215 240 P C 0.998 178.332 177.300 0.057 0.000 1.157 240 P CA 1.320 64.452 63.100 0.053 0.000 0.874 240 P CB 0.177 31.902 31.700 0.041 0.000 0.790 241 E N -0.335 119.902 120.200 0.062 0.000 2.187 241 E HA -0.271 4.076 4.350 -0.005 0.000 0.199 241 E C 2.012 178.654 176.600 0.069 0.000 1.004 241 E CA 1.534 57.972 56.400 0.064 0.000 0.813 241 E CB -0.452 29.297 29.700 0.082 0.000 0.736 241 E HN 0.107 nan 8.360 nan 0.000 0.468 242 S N 0.265 116.025 115.700 0.100 0.000 2.368 242 S HA -0.218 4.249 4.470 -0.005 0.000 0.225 242 S C 1.702 176.359 174.600 0.096 0.000 1.030 242 S CA 1.772 60.057 58.200 0.142 0.000 0.999 242 S CB -0.416 62.926 63.200 0.236 0.000 0.844 242 S HN 0.509 nan 8.310 nan 0.000 0.459 243 D N 0.514 120.956 120.400 0.070 0.000 2.144 243 D HA -0.112 4.525 4.640 -0.005 0.000 0.199 243 D C 1.501 177.811 176.300 0.017 0.000 0.984 243 D CA 1.483 55.506 54.000 0.040 0.000 0.834 243 D CB -0.241 40.577 40.800 0.031 0.000 0.955 243 D HN 0.370 nan 8.370 nan 0.000 0.465 244 D N -0.226 120.183 120.400 0.015 0.000 2.117 244 D HA -0.127 4.510 4.640 -0.005 0.000 0.197 244 D C 2.310 178.596 176.300 -0.023 0.000 0.987 244 D CA 0.725 54.726 54.000 0.001 0.000 0.829 244 D CB -0.291 40.513 40.800 0.007 0.000 0.961 244 D HN 0.199 nan 8.370 nan 0.000 0.460 245 V N 1.395 121.279 119.914 -0.049 0.000 2.295 245 V HA -0.219 3.898 4.120 -0.005 0.000 0.246 245 V C 2.699 178.733 176.094 -0.101 0.000 1.049 245 V CA 1.186 63.403 62.300 -0.139 0.000 1.024 245 V CB -0.535 31.082 31.823 -0.343 0.000 0.648 245 V HN 0.186 nan 8.190 nan 0.000 0.447 246 L N -0.428 120.772 121.223 -0.038 0.000 2.046 246 L HA -0.161 4.175 4.340 -0.005 0.000 0.208 246 L C 2.643 179.505 176.870 -0.013 0.000 1.077 246 L CA 1.873 56.708 54.840 -0.008 0.000 0.747 246 L CB -1.093 40.973 42.059 0.011 0.000 0.896 246 L HN 0.344 nan 8.230 nan 0.000 0.432 247 T N 0.079 114.625 114.554 -0.014 0.000 2.708 247 T HA -0.181 4.166 4.350 -0.005 0.000 0.266 247 T C 2.055 176.747 174.700 -0.013 0.000 1.037 247 T CA 1.398 63.491 62.100 -0.011 0.000 1.146 247 T CB -0.230 68.633 68.868 -0.008 0.000 0.865 247 T HN 0.452 nan 8.240 nan 0.000 0.435 248 A N 1.528 124.335 122.820 -0.021 0.000 1.908 248 A HA 0.053 4.370 4.320 -0.005 0.000 0.218 248 A C 2.655 180.229 177.584 -0.016 0.000 1.181 248 A CA 2.026 54.050 52.037 -0.021 0.000 0.627 248 A CB -1.182 17.799 19.000 -0.031 0.000 0.818 248 A HN 0.520 nan 8.150 nan 0.000 0.445 249 A N -0.603 122.206 122.820 -0.019 0.000 1.908 249 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 249 A C 2.206 179.795 177.584 0.009 0.000 1.181 249 A CA 1.577 53.614 52.037 0.001 0.000 0.627 249 A CB -0.554 18.455 19.000 0.015 0.000 0.818 249 A HN 0.483 nan 8.150 nan 0.000 0.445 250 L N -0.958 120.267 121.223 0.003 0.000 2.056 250 L HA -0.219 4.118 4.340 -0.005 0.000 0.207 250 L C 2.935 179.805 176.870 -0.000 0.000 1.078 250 L CA 1.412 56.254 54.840 0.003 0.000 0.749 250 L CB -0.398 41.659 42.059 -0.003 0.000 0.901 250 L HN 0.493 nan 8.230 nan 0.000 0.433 251 Q N -0.721 119.077 119.800 -0.003 0.000 2.079 251 Q HA -0.237 4.100 4.340 -0.005 0.000 0.200 251 Q C 2.176 178.173 176.000 -0.004 0.000 0.974 251 Q CA 1.236 57.037 55.803 -0.004 0.000 0.840 251 Q CB -0.215 28.520 28.738 -0.005 0.000 0.898 251 Q HN 0.328 nan 8.270 nan 0.000 0.430 252 L N 0.992 122.213 121.223 -0.004 0.000 2.017 252 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 252 L C 2.225 179.091 176.870 -0.006 0.000 1.073 252 L CA 2.146 56.983 54.840 -0.006 0.000 0.745 252 L CB -1.006 41.051 42.059 -0.003 0.000 0.894 252 L HN 0.124 nan 8.230 nan 0.000 0.432 253 A N -1.320 121.500 122.820 0.001 0.000 1.892 253 A HA -0.312 4.005 4.320 -0.005 0.000 0.218 253 A C 2.565 180.143 177.584 -0.010 0.000 1.188 253 A CA 2.451 54.487 52.037 -0.001 0.000 0.631 253 A CB -1.366 17.641 19.000 0.011 0.000 0.822 253 A HN 0.591 nan 8.150 nan 0.000 0.447 254 S N -0.244 115.452 115.700 -0.007 0.000 2.356 254 S HA -0.198 4.269 4.470 -0.005 0.000 0.223 254 S C 1.967 176.562 174.600 -0.009 0.000 1.032 254 S CA 1.686 59.880 58.200 -0.010 0.000 1.005 254 S CB -0.597 62.598 63.200 -0.007 0.000 0.867 254 S HN 0.634 nan 8.310 nan 0.000 0.449 255 N N 1.662 120.359 118.700 -0.005 0.000 2.043 255 N HA -0.012 4.725 4.740 -0.005 0.000 0.193 255 N C 1.759 177.279 175.510 0.016 0.000 1.037 255 N CA 1.472 54.523 53.050 0.003 0.000 0.851 255 N CB -0.798 37.690 38.487 0.000 0.000 1.027 255 N HN 0.391 nan 8.380 nan 0.000 0.422 256 L N 0.896 122.125 121.223 0.010 0.000 2.079 256 L HA -0.164 4.173 4.340 -0.005 0.000 0.210 256 L C 2.432 179.316 176.870 0.023 0.000 1.081 256 L CA 1.175 56.038 54.840 0.039 0.000 0.752 256 L CB -0.336 41.716 42.059 -0.012 0.000 0.896 256 L HN 0.249 nan 8.230 nan 0.000 0.433 257 K N 0.134 120.516 120.400 -0.029 0.000 2.025 257 K HA -0.208 4.109 4.320 -0.005 0.000 0.207 257 K C 2.096 178.655 176.600 -0.069 0.000 1.049 257 K CA 1.393 57.638 56.287 -0.071 0.000 0.933 257 K CB -0.036 32.429 32.500 -0.059 0.000 0.714 257 K HN 0.341 nan 8.250 nan 0.000 0.438 258 Q N -0.239 119.540 119.800 -0.036 0.000 2.152 258 Q HA -0.137 4.200 4.340 -0.005 0.000 0.206 258 Q C 1.583 177.560 176.000 -0.039 0.000 0.985 258 Q CA 2.182 57.965 55.803 -0.032 0.000 0.863 258 Q CB -0.066 28.663 28.738 -0.014 0.000 0.904 258 Q HN 0.510 nan 8.270 nan 0.000 0.422 259 T N -4.199 110.349 114.554 -0.011 0.000 3.144 259 T HA 0.345 4.692 4.350 -0.005 0.000 0.249 259 T C 1.090 175.660 174.700 -0.218 0.000 1.089 259 T CA 0.316 62.408 62.100 -0.013 0.000 0.989 259 T CB 0.745 69.701 68.868 0.146 0.000 0.992 259 T HN 0.411 nan 8.240 nan 0.000 0.540 260 G N 1.004 109.653 108.800 -0.252 0.000 2.131 260 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.223 260 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.223 260 G C 0.000 174.486 174.900 -0.691 0.000 0.990 260 G CA -0.158 44.699 45.100 -0.406 0.000 0.671 260 G HN 0.620 nan 8.290 nan 0.000 0.521 261 Y N 0.969 121.020 120.300 -0.415 0.000 2.955 261 Y HA 0.538 5.085 4.550 -0.006 0.000 0.386 261 Y C 1.741 177.099 175.900 -0.903 0.000 1.069 261 Y CA 0.619 58.337 58.100 -0.636 0.000 1.764 261 Y CB 0.572 38.860 38.460 -0.286 0.000 1.646 261 Y HN 0.263 nan 8.280 nan 0.000 0.486 262 S N -1.179 113.880 115.700 -1.069 0.000 3.148 262 S HA 0.139 4.605 4.470 -0.005 0.000 0.246 262 S C 0.681 174.953 174.600 -0.546 0.000 1.041 262 S CA 0.542 58.354 58.200 -0.646 0.000 0.813 262 S CB 0.036 63.038 63.200 -0.330 0.000 0.813 262 S HN 0.412 nan 8.310 nan 0.000 0.546 263 F N 0.900 120.794 119.950 -0.092 0.000 2.537 263 F HA -0.234 4.289 4.527 -0.006 0.000 0.730 263 F C 0.591 176.339 175.800 -0.087 0.000 0.486 263 F CA 1.173 59.122 58.000 -0.085 0.000 0.752 263 F CB -2.195 36.756 39.000 -0.081 0.000 1.614 263 F HN 0.502 nan 8.300 nan 0.000 0.273 264 N N 0.471 119.203 118.700 0.053 0.000 6.114 264 N HA -0.233 4.504 4.740 -0.005 0.000 0.393 264 N C 0.533 176.041 175.510 -0.004 0.000 0.998 264 N CA 2.426 55.459 53.050 -0.030 0.000 2.178 264 N CB -0.607 37.861 38.487 -0.032 0.000 0.678 264 N HN 1.062 nan 8.380 nan 0.000 0.598 265 T N -3.710 110.794 114.554 -0.084 0.000 3.236 265 T HA 0.170 4.516 4.350 -0.005 0.000 0.265 265 T C 0.742 175.455 174.700 0.023 0.000 0.912 265 T CA -0.158 61.914 62.100 -0.047 0.000 0.946 265 T CB 0.151 68.995 68.868 -0.039 0.000 1.241 265 T HN 0.601 nan 8.240 nan 0.000 0.513 266 H N 0.000 119.131 119.070 0.102 0.000 2.539 266 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 266 H CA 0.000 56.097 56.048 0.082 0.000 1.023 266 H CB 0.000 29.816 29.762 0.091 0.000 1.292 266 H HN 0.000 nan 8.280 nan 0.000 0.496