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 2cc3_1_B DATA FIRST_RESID 88 DATA SEQUENCE GPHMTQEEAV VNASLWEYVR LRESYDADTA QYAYDLVSNF SAPMVRQNYQ DATA SEQUENCE QFFNYPNPTS PQVILGKHGR LEVEHIASND VTPGVQQIRY KRTLIVDGKM DATA SEQUENCE PMASTWTATV RYEKVTSLPG RLRLTNPGGL VVTSYQTSED TVSN 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 88 G C 0.000 174.983 174.900 0.138 0.000 0.946 88 G CA 0.000 45.149 45.100 0.081 0.000 0.502 89 P HA 0.195 nan 4.420 nan 0.000 0.258 89 P C -0.260 177.048 177.300 0.013 0.000 1.214 89 P CA 0.058 63.155 63.100 -0.005 0.000 0.872 89 P CB -0.208 31.473 31.700 -0.030 0.000 0.890 90 H N 3.217 122.287 119.070 -0.000 0.000 2.527 90 H HA 0.570 5.130 4.556 0.007 0.000 0.321 90 H C -0.349 174.979 175.328 0.000 0.000 1.087 90 H CA -0.742 55.305 56.048 -0.001 0.000 1.337 90 H CB 0.840 30.602 29.762 0.000 0.000 1.440 90 H HN 0.265 nan 8.280 nan 0.000 0.490 91 M N 1.872 121.495 119.600 0.039 0.000 2.518 91 M HA 0.302 4.786 4.480 0.006 0.000 0.300 91 M C -0.088 176.236 176.300 0.041 0.000 1.175 91 M CA -1.091 54.215 55.300 0.010 0.000 0.890 91 M CB 2.495 35.084 32.600 -0.018 0.000 1.710 91 M HN 0.622 nan 8.290 nan 0.000 0.453 92 T N -1.671 112.906 114.554 0.037 0.000 2.900 92 T HA 0.086 4.440 4.350 0.006 0.000 0.307 92 T C 0.868 175.577 174.700 0.014 0.000 1.065 92 T CA -0.469 61.650 62.100 0.030 0.000 1.105 92 T CB 1.355 70.241 68.868 0.030 0.000 0.979 92 T HN 0.761 nan 8.240 nan 0.000 0.544 93 Q N 0.618 120.423 119.800 0.009 0.000 2.135 93 Q HA -0.189 4.155 4.340 0.006 0.000 0.204 93 Q C 2.111 178.107 176.000 -0.007 0.000 0.981 93 Q CA 1.955 57.758 55.803 -0.001 0.000 0.856 93 Q CB -0.162 28.575 28.738 -0.002 0.000 0.902 93 Q HN 0.900 nan 8.270 nan 0.000 0.425 94 E N 0.283 120.483 120.200 -0.001 0.000 2.077 94 E HA -0.204 4.150 4.350 0.006 0.000 0.193 94 E C 1.858 178.456 176.600 -0.004 0.000 0.989 94 E CA 1.193 57.592 56.400 -0.001 0.000 0.800 94 E CB 0.037 29.743 29.700 0.010 0.000 0.746 94 E HN 0.324 nan 8.360 nan 0.000 0.452 95 E N -0.336 119.866 120.200 0.004 0.000 2.077 95 E HA -0.215 4.139 4.350 0.006 0.000 0.193 95 E C 1.952 178.540 176.600 -0.020 0.000 0.989 95 E CA 0.901 57.302 56.400 0.001 0.000 0.800 95 E CB -0.060 29.644 29.700 0.007 0.000 0.746 95 E HN 0.280 nan 8.360 nan 0.000 0.452 96 A N 0.316 123.123 122.820 -0.020 0.000 1.877 96 A HA -0.156 4.168 4.320 0.006 0.000 0.216 96 A C 2.401 179.960 177.584 -0.041 0.000 1.186 96 A CA 1.408 53.427 52.037 -0.030 0.000 0.620 96 A CB -0.706 18.281 19.000 -0.022 0.000 0.822 96 A HN 0.198 nan 8.150 nan 0.000 0.443 97 V N -0.267 119.621 119.914 -0.043 0.000 2.343 97 V HA -0.247 3.877 4.120 0.006 0.000 0.247 97 V C 2.593 178.631 176.094 -0.093 0.000 1.051 97 V CA 1.986 64.249 62.300 -0.061 0.000 1.036 97 V CB -0.825 30.964 31.823 -0.056 0.000 0.654 97 V HN 0.379 nan 8.190 nan 0.000 0.451 98 V N 0.729 120.580 119.914 -0.105 0.000 2.252 98 V HA -0.294 3.830 4.120 0.006 0.000 0.249 98 V C 2.350 178.335 176.094 -0.181 0.000 1.056 98 V CA 2.399 64.581 62.300 -0.197 0.000 1.022 98 V CB -0.871 30.836 31.823 -0.193 0.000 0.641 98 V HN 0.581 nan 8.190 nan 0.000 0.445 99 N N 0.347 118.989 118.700 -0.096 0.000 2.120 99 N HA -0.104 4.640 4.740 0.006 0.000 0.188 99 N C 1.889 177.398 175.510 -0.002 0.000 1.024 99 N CA 1.693 54.716 53.050 -0.044 0.000 0.852 99 N CB -0.573 37.891 38.487 -0.038 0.000 1.003 99 N HN 0.499 nan 8.380 nan 0.000 0.424 100 A N 0.587 123.396 122.820 -0.018 0.000 1.877 100 A HA -0.086 4.238 4.320 0.006 0.000 0.216 100 A C 2.529 180.125 177.584 0.021 0.000 1.186 100 A CA 1.814 53.864 52.037 0.022 0.000 0.620 100 A CB -0.717 18.276 19.000 -0.012 0.000 0.822 100 A HN 0.269 nan 8.150 nan 0.000 0.443 101 S N -0.144 115.522 115.700 -0.057 0.000 2.355 101 S HA -0.040 4.434 4.470 0.006 0.000 0.222 101 S C 1.845 176.402 174.600 -0.071 0.000 1.031 101 S CA 1.368 59.505 58.200 -0.104 0.000 0.993 101 S CB -0.449 62.643 63.200 -0.180 0.000 0.859 101 S HN 0.492 nan 8.310 nan 0.000 0.453 102 L N 0.395 121.574 121.223 -0.073 0.000 2.083 102 L HA -0.111 4.233 4.340 0.006 0.000 0.209 102 L C 2.411 179.359 176.870 0.130 0.000 1.083 102 L CA 1.239 56.078 54.840 -0.003 0.000 0.752 102 L CB -0.481 41.539 42.059 -0.065 0.000 0.899 102 L HN 0.557 nan 8.230 nan 0.000 0.433 103 W N 1.621 122.906 121.300 -0.024 0.000 2.379 103 W HA -0.201 4.463 4.660 0.007 0.000 0.307 103 W C 2.189 178.680 176.519 -0.047 0.000 1.200 103 W CA 1.606 58.936 57.345 -0.025 0.000 1.297 103 W CB -0.052 29.343 29.460 -0.110 0.000 1.140 103 W HN 0.259 nan 8.180 nan 0.000 0.507 104 E N -0.108 119.895 120.200 -0.329 0.000 2.070 104 E HA -0.341 4.013 4.350 0.006 0.000 0.197 104 E C 2.062 178.433 176.600 -0.382 0.000 1.004 104 E CA 1.983 58.150 56.400 -0.388 0.000 0.805 104 E CB -0.923 28.680 29.700 -0.161 0.000 0.744 104 E HN 0.354 nan 8.360 nan 0.000 0.451 105 Y N 0.966 121.066 120.300 -0.333 0.000 2.053 105 Y HA -0.306 4.250 4.550 0.009 0.000 0.277 105 Y C 2.252 177.902 175.900 -0.418 0.000 1.159 105 Y CA 1.967 59.871 58.100 -0.327 0.000 1.125 105 Y CB -0.586 37.733 38.460 -0.235 0.000 0.969 105 Y HN -0.121 nan 8.280 nan 0.000 0.492 106 V N 1.085 120.813 119.914 -0.310 0.000 2.255 106 V HA -0.365 3.758 4.120 0.006 0.000 0.247 106 V C 2.575 178.224 176.094 -0.741 0.000 1.051 106 V CA 2.421 64.462 62.300 -0.431 0.000 1.018 106 V CB -0.817 30.866 31.823 -0.233 0.000 0.641 106 V HN 0.396 nan 8.190 nan 0.000 0.445 107 R N -0.360 119.522 120.500 -1.031 0.000 2.091 107 R HA -0.161 4.183 4.340 0.006 0.000 0.238 107 R C 2.311 178.284 176.300 -0.546 0.000 1.136 107 R CA 1.762 57.310 56.100 -0.920 0.000 0.959 107 R CB -0.321 29.324 30.300 -1.092 0.000 0.856 107 R HN 0.464 nan 8.270 nan 0.000 0.437 108 L N -0.032 120.880 121.223 -0.519 0.000 2.083 108 L HA -0.153 4.191 4.340 0.006 0.000 0.209 108 L C 2.834 179.439 176.870 -0.442 0.000 1.083 108 L CA 1.551 56.147 54.840 -0.408 0.000 0.752 108 L CB -0.352 41.454 42.059 -0.421 0.000 0.899 108 L HN 0.252 nan 8.230 nan 0.000 0.433 109 R N -0.329 119.798 120.500 -0.621 0.000 2.127 109 R HA -0.078 4.266 4.340 0.006 0.000 0.217 109 R C 1.749 177.893 176.300 -0.260 0.000 1.074 109 R CA 0.896 56.643 56.100 -0.589 0.000 0.991 109 R CB 0.223 29.923 30.300 -0.999 0.000 0.895 109 R HN 0.205 nan 8.270 nan 0.000 0.450 110 E N 0.097 120.113 120.200 -0.308 0.000 2.431 110 E HA 0.154 4.508 4.350 0.006 0.000 0.200 110 E C -0.007 176.523 176.600 -0.117 0.000 0.995 110 E CA 0.114 56.377 56.400 -0.228 0.000 0.915 110 E CB 0.724 30.180 29.700 -0.408 0.000 0.930 110 E HN 0.080 nan 8.360 nan 0.000 0.496 111 S N 0.356 115.989 115.700 -0.113 0.000 2.617 111 S HA 0.348 4.822 4.470 0.006 0.000 0.269 111 S C -0.816 173.869 174.600 0.142 0.000 1.292 111 S CA -0.268 57.925 58.200 -0.012 0.000 1.010 111 S CB 0.642 63.796 63.200 -0.076 0.000 0.944 111 S HN 0.214 nan 8.310 nan 0.000 0.536 112 Y N 1.506 121.828 120.300 0.036 0.000 2.401 112 Y HA 0.447 5.002 4.550 0.009 0.000 0.330 112 Y C -1.472 174.460 175.900 0.055 0.000 1.071 112 Y CA -0.665 57.486 58.100 0.087 0.000 1.049 112 Y CB 1.385 39.910 38.460 0.110 0.000 1.239 112 Y HN 0.570 nan 8.280 nan 0.000 0.437 113 D N 3.961 123.901 120.400 -0.767 0.000 2.990 113 D HA 0.411 5.055 4.640 0.006 0.000 0.227 113 D C 0.298 176.101 176.300 -0.828 0.000 1.249 113 D CA 0.271 53.866 54.000 -0.675 0.000 0.891 113 D CB 2.527 43.172 40.800 -0.257 0.000 1.647 113 D HN 0.810 nan 8.370 nan 0.000 0.530 114 A N 3.387 125.827 122.820 -0.633 0.000 1.986 114 A HA -0.220 4.104 4.320 0.006 0.000 0.220 114 A C 1.435 178.942 177.584 -0.128 0.000 1.171 114 A CA 1.660 53.544 52.037 -0.255 0.000 0.640 114 A CB -0.130 18.857 19.000 -0.022 0.000 0.811 114 A HN 0.589 nan 8.150 nan 0.000 0.451 115 D N -0.938 119.386 120.400 -0.127 0.000 2.178 115 D HA -0.078 4.566 4.640 0.006 0.000 0.202 115 D C 2.023 178.285 176.300 -0.062 0.000 0.974 115 D CA 1.920 55.876 54.000 -0.072 0.000 0.841 115 D CB -0.346 40.413 40.800 -0.069 0.000 0.953 115 D HN 0.644 nan 8.370 nan 0.000 0.478 116 T N -2.687 111.811 114.554 -0.093 0.000 3.069 116 T HA 0.469 4.823 4.350 0.006 0.000 0.252 116 T C 1.820 176.548 174.700 0.048 0.000 1.053 116 T CA 0.441 62.526 62.100 -0.024 0.000 0.964 116 T CB 0.421 69.258 68.868 -0.052 0.000 1.005 116 T HN -0.001 nan 8.240 nan 0.000 0.532 117 A N 1.870 124.701 122.820 0.018 0.000 1.892 117 A HA -0.207 4.117 4.320 0.006 0.000 0.218 117 A C 2.401 180.101 177.584 0.194 0.000 1.188 117 A CA 2.187 54.337 52.037 0.187 0.000 0.631 117 A CB -0.986 18.199 19.000 0.309 0.000 0.822 117 A HN 0.535 nan 8.150 nan 0.000 0.447 118 Q N -1.856 118.038 119.800 0.158 0.000 2.083 118 Q HA -0.138 4.206 4.340 0.006 0.000 0.198 118 Q C 1.852 177.944 176.000 0.153 0.000 0.969 118 Q CA 2.025 57.915 55.803 0.146 0.000 0.838 118 Q CB -0.568 28.233 28.738 0.105 0.000 0.900 118 Q HN 0.756 nan 8.270 nan 0.000 0.436 119 Y N -0.015 120.299 120.300 0.024 0.000 2.114 119 Y HA -0.211 4.345 4.550 0.009 0.000 0.284 119 Y C 1.984 177.864 175.900 -0.033 0.000 1.143 119 Y CA 2.105 60.202 58.100 -0.005 0.000 1.135 119 Y CB -0.698 37.748 38.460 -0.023 0.000 0.980 119 Y HN 0.155 nan 8.280 nan 0.000 0.499 120 A N -0.103 122.740 122.820 0.039 0.000 1.865 120 A HA -0.294 4.030 4.320 0.006 0.000 0.217 120 A C 2.196 179.636 177.584 -0.240 0.000 1.191 120 A CA 1.893 53.843 52.037 -0.144 0.000 0.623 120 A CB -1.834 17.122 19.000 -0.072 0.000 0.826 120 A HN 0.759 nan 8.150 nan 0.000 0.444 121 Y N 1.160 121.307 120.300 -0.255 0.000 2.114 121 Y HA -0.307 4.248 4.550 0.008 0.000 0.282 121 Y C 2.008 177.810 175.900 -0.163 0.000 1.165 121 Y CA 2.316 60.304 58.100 -0.187 0.000 1.148 121 Y CB -0.241 38.126 38.460 -0.156 0.000 0.972 121 Y HN 0.385 nan 8.280 nan 0.000 0.504 122 D N 0.068 120.413 120.400 -0.092 0.000 2.084 122 D HA -0.192 4.452 4.640 0.006 0.000 0.194 122 D C 2.364 178.435 176.300 -0.382 0.000 0.990 122 D CA 1.789 55.667 54.000 -0.204 0.000 0.826 122 D CB -0.604 40.124 40.800 -0.120 0.000 0.971 122 D HN 0.400 nan 8.370 nan 0.000 0.453 123 L N 0.403 121.375 121.223 -0.419 0.000 2.042 123 L HA -0.163 4.181 4.340 0.006 0.000 0.210 123 L C 2.581 179.243 176.870 -0.345 0.000 1.076 123 L CA 0.662 55.282 54.840 -0.368 0.000 0.749 123 L CB -0.433 41.425 42.059 -0.334 0.000 0.893 123 L HN -0.046 nan 8.230 nan 0.000 0.432 124 V N -0.955 118.668 119.914 -0.485 0.000 2.261 124 V HA -0.292 3.832 4.120 0.006 0.000 0.246 124 V C 2.587 178.401 176.094 -0.466 0.000 1.047 124 V CA 2.116 64.031 62.300 -0.641 0.000 1.015 124 V CB -0.499 30.555 31.823 -1.282 0.000 0.642 124 V HN 0.371 nan 8.190 nan 0.000 0.446 125 S N 0.368 115.751 115.700 -0.528 0.000 2.370 125 S HA -0.197 4.277 4.470 0.006 0.000 0.226 125 S C 1.880 176.259 174.600 -0.368 0.000 1.033 125 S CA 1.463 59.426 58.200 -0.393 0.000 1.011 125 S CB -0.492 62.427 63.200 -0.469 0.000 0.852 125 S HN 0.601 nan 8.310 nan 0.000 0.457 126 N N 0.595 118.954 118.700 -0.568 0.000 2.289 126 N HA -0.003 4.741 4.740 0.006 0.000 0.184 126 N C 0.546 175.571 175.510 -0.808 0.000 1.016 126 N CA 0.948 53.491 53.050 -0.845 0.000 0.872 126 N CB -0.189 37.451 38.487 -1.411 0.000 0.973 126 N HN 0.474 nan 8.380 nan 0.000 0.433 127 F N -0.363 119.529 119.950 -0.098 0.000 2.708 127 F HA 0.321 4.851 4.527 0.005 0.000 0.300 127 F C 0.316 176.035 175.800 -0.134 0.000 1.118 127 F CA -0.490 57.452 58.000 -0.096 0.000 1.307 127 F CB 0.532 39.479 39.000 -0.088 0.000 0.986 127 F HN -0.311 nan 8.300 nan 0.000 0.522 128 S N 0.977 116.670 115.700 -0.012 0.000 2.454 128 S HA 0.720 5.194 4.470 0.006 0.000 0.306 128 S C 0.189 174.771 174.600 -0.030 0.000 1.100 128 S CA -0.806 57.369 58.200 -0.041 0.000 1.087 128 S CB 1.523 64.714 63.200 -0.014 0.000 1.019 128 S HN 0.239 nan 8.310 nan 0.000 0.480 129 A N 4.004 126.812 122.820 -0.019 0.000 2.406 129 A HA 0.436 4.760 4.320 0.006 0.000 0.243 129 A C -1.498 176.089 177.584 0.006 0.000 1.082 129 A CA -1.107 50.927 52.037 -0.004 0.000 0.786 129 A CB -0.517 18.484 19.000 0.001 0.000 1.029 129 A HN 0.542 nan 8.150 nan 0.000 0.495 130 P HA -0.200 nan 4.420 nan 0.000 0.216 130 P C 1.560 178.878 177.300 0.031 0.000 1.154 130 P CA 1.738 64.847 63.100 0.014 0.000 0.865 130 P CB -0.033 31.674 31.700 0.013 0.000 0.789 131 M N -1.013 118.609 119.600 0.037 0.000 2.077 131 M HA -0.115 4.368 4.480 0.006 0.000 0.261 131 M C 1.941 178.286 176.300 0.075 0.000 1.070 131 M CA 1.641 56.973 55.300 0.054 0.000 1.125 131 M CB -1.140 31.491 32.600 0.051 0.000 1.339 131 M HN -0.301 nan 8.290 nan 0.000 0.409 132 V N 0.018 119.978 119.914 0.076 0.000 2.252 132 V HA -0.350 3.774 4.120 0.006 0.000 0.249 132 V C 2.444 178.600 176.094 0.103 0.000 1.056 132 V CA 2.424 64.786 62.300 0.103 0.000 1.022 132 V CB -0.941 30.933 31.823 0.085 0.000 0.641 132 V HN 0.523 nan 8.190 nan 0.000 0.445 133 R N -0.410 120.127 120.500 0.061 0.000 2.083 133 R HA -0.240 4.104 4.340 0.006 0.000 0.237 133 R C 2.423 178.781 176.300 0.097 0.000 1.137 133 R CA 2.127 58.260 56.100 0.055 0.000 0.951 133 R CB -0.253 30.044 30.300 -0.005 0.000 0.851 133 R HN 0.625 nan 8.270 nan 0.000 0.434 134 Q N -0.132 119.717 119.800 0.082 0.000 2.020 134 Q HA -0.161 4.183 4.340 0.006 0.000 0.202 134 Q C 1.904 177.973 176.000 0.116 0.000 0.982 134 Q CA 1.918 57.774 55.803 0.087 0.000 0.838 134 Q CB -0.142 28.638 28.738 0.071 0.000 0.899 134 Q HN 0.397 nan 8.270 nan 0.000 0.423 135 N N -0.072 118.707 118.700 0.132 0.000 2.149 135 N HA -0.191 4.553 4.740 0.006 0.000 0.188 135 N C 1.392 177.028 175.510 0.210 0.000 1.019 135 N CA 1.149 54.295 53.050 0.160 0.000 0.857 135 N CB -0.396 38.184 38.487 0.156 0.000 0.997 135 N HN 0.342 nan 8.380 nan 0.000 0.426 136 Y N 1.367 121.718 120.300 0.084 0.000 2.184 136 Y HA -0.091 4.462 4.550 0.004 0.000 0.290 136 Y C 2.081 178.084 175.900 0.171 0.000 1.129 136 Y CA 1.512 59.659 58.100 0.079 0.000 1.144 136 Y CB -0.324 38.087 38.460 -0.081 0.000 0.995 136 Y HN 0.089 nan 8.280 nan 0.000 0.513 137 Q N 0.030 119.823 119.800 -0.011 0.000 2.084 137 Q HA -0.273 4.071 4.340 0.006 0.000 0.202 137 Q C 2.351 178.389 176.000 0.063 0.000 0.978 137 Q CA 1.768 57.577 55.803 0.009 0.000 0.844 137 Q CB -0.263 28.551 28.738 0.126 0.000 0.898 137 Q HN 0.645 nan 8.270 nan 0.000 0.426 138 Q N -0.115 119.735 119.800 0.084 0.000 2.135 138 Q HA -0.206 4.137 4.340 0.006 0.000 0.204 138 Q C 1.689 177.731 176.000 0.070 0.000 0.981 138 Q CA 1.304 57.155 55.803 0.080 0.000 0.856 138 Q CB -0.029 28.774 28.738 0.108 0.000 0.902 138 Q HN 0.359 nan 8.270 nan 0.000 0.425 139 F N -0.691 119.244 119.950 -0.025 0.000 2.219 139 F HA -0.013 4.518 4.527 0.006 0.000 0.294 139 F C 1.630 177.378 175.800 -0.086 0.000 1.086 139 F CA 0.660 58.640 58.000 -0.033 0.000 1.330 139 F CB -0.156 38.857 39.000 0.021 0.000 1.047 139 F HN 0.107 nan 8.300 nan 0.000 0.495 140 F N 1.080 120.889 119.950 -0.234 0.000 2.234 140 F HA 0.036 4.565 4.527 0.002 0.000 0.296 140 F C 0.982 176.547 175.800 -0.391 0.000 1.089 140 F CA 0.528 58.320 58.000 -0.347 0.000 1.343 140 F CB -0.488 38.232 39.000 -0.466 0.000 1.040 140 F HN -0.226 nan 8.300 nan 0.000 0.498 141 N N 0.330 118.935 118.700 -0.160 0.000 2.508 141 N HA -0.025 4.718 4.740 0.006 0.000 0.264 141 N C -1.043 174.275 175.510 -0.320 0.000 1.216 141 N CA -0.037 52.878 53.050 -0.224 0.000 0.943 141 N CB -0.000 38.471 38.487 -0.026 0.000 1.113 141 N HN 0.096 nan 8.380 nan 0.000 0.447 142 Y N 1.132 121.313 120.300 -0.199 0.000 2.702 142 Y HA 0.028 4.579 4.550 0.001 0.000 0.336 142 Y C -0.710 175.122 175.900 -0.112 0.000 1.235 142 Y CA -0.765 57.237 58.100 -0.163 0.000 1.492 142 Y CB 0.144 38.523 38.460 -0.135 0.000 1.308 142 Y HN 0.484 nan 8.280 nan 0.000 0.589 143 P HA 0.039 nan 4.420 nan 0.000 0.259 143 P C -0.584 176.685 177.300 -0.052 0.000 1.530 143 P CA -0.199 62.927 63.100 0.044 0.000 1.022 143 P CB 0.064 31.779 31.700 0.025 0.000 1.514 144 N N 2.762 121.374 118.700 -0.146 0.000 2.394 144 N HA -0.034 4.710 4.740 0.006 0.000 0.277 144 N C -1.364 173.994 175.510 -0.253 0.000 1.346 144 N CA -1.138 51.776 53.050 -0.226 0.000 0.910 144 N CB 0.461 38.725 38.487 -0.371 0.000 1.201 144 N HN -0.000 nan 8.380 nan 0.000 0.488 145 P HA -0.104 nan 4.420 nan 0.000 0.220 145 P C 0.542 177.742 177.300 -0.167 0.000 1.144 145 P CA 1.436 64.461 63.100 -0.125 0.000 0.800 145 P CB 0.131 31.791 31.700 -0.067 0.000 0.772 146 T N -6.502 107.908 114.554 -0.241 0.000 3.044 146 T HA 0.174 4.528 4.350 0.006 0.000 0.260 146 T C 0.727 175.150 174.700 -0.461 0.000 1.019 146 T CA -0.333 61.631 62.100 -0.226 0.000 0.921 146 T CB -0.563 68.266 68.868 -0.063 0.000 1.053 146 T HN -0.045 nan 8.240 nan 0.000 0.533 147 S N 3.382 118.660 115.700 -0.702 0.000 2.558 147 S HA 0.116 4.590 4.470 0.006 0.000 0.293 147 S C -0.898 173.318 174.600 -0.640 0.000 1.292 147 S CA -1.064 56.615 58.200 -0.868 0.000 1.063 147 S CB 0.834 63.513 63.200 -0.870 0.000 0.831 147 S HN 0.147 nan 8.310 nan 0.000 0.499 148 P HA -0.175 nan 4.420 nan 0.000 0.218 148 P C 1.180 177.825 177.300 -1.092 0.000 1.148 148 P CA 1.300 63.951 63.100 -0.748 0.000 0.822 148 P CB 0.020 31.294 31.700 -0.709 0.000 0.784 149 Q N -0.328 118.841 119.800 -1.052 0.000 2.061 149 Q HA -0.104 4.240 4.340 0.006 0.000 0.204 149 Q C 2.279 178.019 176.000 -0.433 0.000 0.984 149 Q CA 1.602 56.975 55.803 -0.716 0.000 0.846 149 Q CB -0.745 27.430 28.738 -0.937 0.000 0.902 149 Q HN 0.184 nan 8.270 nan 0.000 0.421 150 V N 0.876 120.522 119.914 -0.446 0.000 2.323 150 V HA -0.208 3.916 4.120 0.006 0.000 0.244 150 V C 2.251 178.255 176.094 -0.150 0.000 1.041 150 V CA 1.143 63.323 62.300 -0.199 0.000 1.025 150 V CB -0.428 31.284 31.823 -0.185 0.000 0.656 150 V HN 0.297 nan 8.190 nan 0.000 0.451 151 I N -0.406 120.030 120.570 -0.224 0.000 2.202 151 I HA -0.141 4.032 4.170 0.006 0.000 0.242 151 I C 2.180 178.204 176.117 -0.155 0.000 1.091 151 I CA 1.925 63.140 61.300 -0.141 0.000 1.368 151 I CB -0.799 37.116 38.000 -0.141 0.000 1.058 151 I HN 0.259 nan 8.210 nan 0.000 0.410 152 L N -1.147 119.881 121.223 -0.325 0.000 2.362 152 L HA 0.281 4.624 4.340 0.006 0.000 0.204 152 L C 1.793 178.309 176.870 -0.589 0.000 1.060 152 L CA 0.650 55.236 54.840 -0.423 0.000 0.827 152 L CB -0.670 41.211 42.059 -0.297 0.000 1.027 152 L HN 0.368 nan 8.230 nan 0.000 0.474 153 G N 1.296 109.926 108.800 -0.284 0.000 2.651 153 G HA2 -0.394 3.569 3.960 0.006 0.000 0.315 153 G HA3 -0.394 3.569 3.960 0.006 0.000 0.315 153 G C 0.817 175.744 174.900 0.045 0.000 1.258 153 G CA 0.727 45.796 45.100 -0.052 0.000 1.002 153 G HN 0.287 nan 8.290 nan 0.000 0.551 154 K N 1.566 121.992 120.400 0.043 0.000 2.393 154 K HA 0.080 4.404 4.320 0.006 0.000 0.193 154 K C 1.641 178.298 176.600 0.095 0.000 1.026 154 K CA 0.879 57.220 56.287 0.089 0.000 1.064 154 K CB 0.154 32.725 32.500 0.119 0.000 0.833 154 K HN 0.836 nan 8.250 nan 0.000 0.521 155 H N -1.368 117.751 119.070 0.081 0.000 2.652 155 H HA 0.305 4.861 4.556 -0.001 0.000 0.274 155 H C 0.386 175.757 175.328 0.073 0.000 1.021 155 H CA -0.065 56.020 56.048 0.062 0.000 1.187 155 H CB 0.640 30.428 29.762 0.043 0.000 1.505 155 H HN 0.026 nan 8.280 nan 0.000 0.530 156 G N 0.794 109.552 108.800 -0.071 0.000 2.684 156 G HA2 0.547 4.511 3.960 0.006 0.000 0.290 156 G HA3 0.547 4.511 3.960 0.006 0.000 0.290 156 G C -1.348 173.616 174.900 0.106 0.000 1.425 156 G CA -1.265 43.847 45.100 0.019 0.000 0.822 156 G HN 0.439 nan 8.290 nan 0.000 0.482 157 R N -0.940 119.635 120.500 0.124 0.000 2.710 157 R HA 0.740 5.083 4.340 0.006 0.000 0.270 157 R C -1.971 174.421 176.300 0.153 0.000 1.021 157 R CA -0.938 55.269 56.100 0.177 0.000 0.889 157 R CB 1.259 31.613 30.300 0.089 0.000 1.243 157 R HN 0.405 nan 8.270 nan 0.000 0.464 158 L N 1.438 122.769 121.223 0.180 0.000 2.341 158 L HA 0.543 4.887 4.340 0.006 0.000 0.278 158 L C -0.367 176.564 176.870 0.100 0.000 1.005 158 L CA -0.615 54.306 54.840 0.136 0.000 0.818 158 L CB 1.939 44.081 42.059 0.139 0.000 1.259 158 L HN 0.702 nan 8.230 nan 0.000 0.418 159 E N 2.469 122.727 120.200 0.097 0.000 2.212 159 E HA 0.620 4.973 4.350 0.006 0.000 0.268 159 E C -1.752 174.922 176.600 0.124 0.000 0.902 159 E CA -0.651 55.804 56.400 0.091 0.000 0.779 159 E CB 2.797 32.554 29.700 0.094 0.000 1.172 159 E HN 0.295 nan 8.360 nan 0.000 0.409 160 V N 3.715 123.707 119.914 0.130 0.000 2.540 160 V HA 0.332 4.456 4.120 0.006 0.000 0.302 160 V C -1.030 175.286 176.094 0.370 0.000 1.035 160 V CA -0.581 61.854 62.300 0.224 0.000 0.873 160 V CB 1.941 33.778 31.823 0.023 0.000 0.992 160 V HN 0.674 nan 8.190 nan 0.000 0.428 161 E N 3.433 123.891 120.200 0.430 0.000 2.224 161 E HA 0.371 4.725 4.350 0.006 0.000 0.265 161 E C -0.817 175.958 176.600 0.292 0.000 0.878 161 E CA -0.732 55.879 56.400 0.351 0.000 0.759 161 E CB 2.042 31.862 29.700 0.200 0.000 1.164 161 E HN 0.750 nan 8.360 nan 0.000 0.414 162 H N 3.490 122.453 119.070 -0.178 0.000 2.871 162 H HA 0.089 4.649 4.556 0.006 0.000 0.355 162 H C 0.051 175.244 175.328 -0.224 0.000 1.092 162 H CA 0.804 56.466 56.048 -0.643 0.000 1.420 162 H CB 0.836 29.833 29.762 -1.274 0.000 1.400 162 H HN 0.637 nan 8.280 nan 0.000 0.604 163 I N 2.383 122.563 120.570 -0.651 0.000 3.534 163 I HA 0.274 4.447 4.170 0.006 0.000 0.251 163 I C 0.356 176.127 176.117 -0.577 0.000 1.136 163 I CA 0.352 61.400 61.300 -0.420 0.000 1.475 163 I CB 0.426 38.319 38.000 -0.178 0.000 1.526 163 I HN 0.541 nan 8.210 nan 0.000 0.454 164 A N -0.112 122.318 122.820 -0.650 0.000 2.606 164 A HA 0.791 5.115 4.320 0.006 0.000 0.293 164 A C -1.142 176.339 177.584 -0.171 0.000 1.082 164 A CA -0.318 51.508 52.037 -0.352 0.000 0.685 164 A CB 1.688 20.610 19.000 -0.131 0.000 1.284 164 A HN 0.011 nan 8.150 nan 0.000 0.408 165 S N 1.333 117.074 115.700 0.067 0.000 2.561 165 S HA 0.620 5.094 4.470 0.006 0.000 0.303 165 S C -1.030 173.619 174.600 0.083 0.000 1.110 165 S CA -0.722 57.568 58.200 0.149 0.000 1.034 165 S CB 0.978 64.312 63.200 0.224 0.000 1.010 165 S HN 0.596 nan 8.310 nan 0.000 0.482 166 N N 2.437 121.184 118.700 0.078 0.000 2.399 166 N HA 0.249 4.993 4.740 0.006 0.000 0.284 166 N C -1.797 173.756 175.510 0.071 0.000 1.025 166 N CA -0.616 52.467 53.050 0.056 0.000 0.885 166 N CB 1.611 40.120 38.487 0.038 0.000 1.339 166 N HN 0.503 nan 8.380 nan 0.000 0.487 167 D N 1.536 121.975 120.400 0.066 0.000 2.371 167 D HA 0.025 4.669 4.640 0.006 0.000 0.256 167 D C 1.630 177.964 176.300 0.056 0.000 1.193 167 D CA -0.076 53.971 54.000 0.078 0.000 0.881 167 D CB 1.740 42.583 40.800 0.072 0.000 1.143 167 D HN 0.322 nan 8.370 nan 0.000 0.473 168 V N 0.924 120.872 119.914 0.057 0.000 2.521 168 V HA 0.145 4.269 4.120 0.006 0.000 0.239 168 V C 0.813 176.920 176.094 0.022 0.000 1.053 168 V CA 0.882 63.203 62.300 0.035 0.000 1.073 168 V CB -0.159 31.685 31.823 0.034 0.000 0.746 168 V HN 0.547 nan 8.190 nan 0.000 0.476 169 T N -2.267 112.298 114.554 0.017 0.000 2.838 169 T HA 0.624 4.978 4.350 0.006 0.000 0.292 169 T C -3.222 171.469 174.700 -0.015 0.000 1.113 169 T CA -1.817 60.282 62.100 -0.002 0.000 1.008 169 T CB 1.182 70.040 68.868 -0.016 0.000 1.259 169 T HN 0.167 nan 8.240 nan 0.000 0.520 170 P HA 0.342 nan 4.420 nan 0.000 0.264 170 P C 1.087 178.280 177.300 -0.179 0.000 1.193 170 P CA 1.152 64.211 63.100 -0.069 0.000 0.763 170 P CB 0.052 31.716 31.700 -0.059 0.000 0.810 171 G N 1.239 109.820 108.800 -0.365 0.000 2.179 171 G HA2 -0.182 3.782 3.960 0.006 0.000 0.260 171 G HA3 -0.182 3.782 3.960 0.006 0.000 0.260 171 G C -0.063 174.496 174.900 -0.568 0.000 0.977 171 G CA 0.045 44.649 45.100 -0.828 0.000 0.641 171 G HN 0.549 nan 8.290 nan 0.000 0.533 172 V N -0.017 119.818 119.914 -0.131 0.000 2.735 172 V HA 0.810 4.933 4.120 0.006 0.000 0.310 172 V C -0.061 176.146 176.094 0.190 0.000 1.061 172 V CA -0.693 61.647 62.300 0.066 0.000 0.913 172 V CB 1.985 33.821 31.823 0.023 0.000 1.005 172 V HN 0.427 nan 8.190 nan 0.000 0.428 173 Q N 1.915 121.846 119.800 0.219 0.000 2.309 173 Q HA 0.463 4.807 4.340 0.006 0.000 0.273 173 Q C -1.639 174.452 176.000 0.151 0.000 1.040 173 Q CA -0.674 55.241 55.803 0.187 0.000 0.834 173 Q CB 2.750 31.609 28.738 0.201 0.000 1.345 173 Q HN 0.771 nan 8.270 nan 0.000 0.414 174 Q N 3.236 123.110 119.800 0.123 0.000 2.282 174 Q HA 0.540 4.884 4.340 0.006 0.000 0.260 174 Q C -0.671 175.418 176.000 0.149 0.000 0.964 174 Q CA -0.448 55.426 55.803 0.118 0.000 0.880 174 Q CB 1.957 30.741 28.738 0.077 0.000 1.286 174 Q HN 0.560 nan 8.270 nan 0.000 0.445 175 I N 2.534 123.227 120.570 0.206 0.000 2.439 175 I HA 0.377 4.551 4.170 0.006 0.000 0.283 175 I C -0.065 176.237 176.117 0.308 0.000 1.023 175 I CA -0.666 60.804 61.300 0.282 0.000 1.100 175 I CB 1.418 39.677 38.000 0.432 0.000 1.238 175 I HN 0.334 nan 8.210 nan 0.000 0.445 176 R N 5.824 126.408 120.500 0.139 0.000 2.357 176 R HA 0.546 4.890 4.340 0.006 0.000 0.296 176 R C -1.351 175.036 176.300 0.145 0.000 1.052 176 R CA -0.337 55.806 56.100 0.072 0.000 0.988 176 R CB 1.598 31.873 30.300 -0.042 0.000 1.025 176 R HN 0.602 nan 8.270 nan 0.000 0.469 177 Y N -1.354 119.023 120.300 0.129 0.000 2.624 177 Y HA 0.415 4.969 4.550 0.007 0.000 0.334 177 Y C -1.261 174.771 175.900 0.220 0.000 1.155 177 Y CA -1.433 56.769 58.100 0.170 0.000 1.046 177 Y CB 1.171 39.856 38.460 0.375 0.000 1.316 177 Y HN 0.382 nan 8.280 nan 0.000 0.457 178 K N 2.900 123.493 120.400 0.322 0.000 2.182 178 K HA 0.569 4.893 4.320 0.006 0.000 0.262 178 K C -1.126 175.692 176.600 0.363 0.000 0.957 178 K CA -0.880 55.564 56.287 0.262 0.000 0.842 178 K CB 1.469 34.070 32.500 0.168 0.000 1.099 178 K HN 0.896 nan 8.250 nan 0.000 0.438 179 R N 2.860 123.571 120.500 0.351 0.000 2.494 179 R HA 0.319 4.663 4.340 0.006 0.000 0.305 179 R C -1.377 175.067 176.300 0.240 0.000 0.959 179 R CA -0.383 55.896 56.100 0.298 0.000 0.864 179 R CB 1.895 32.339 30.300 0.239 0.000 1.159 179 R HN 0.767 nan 8.270 nan 0.000 0.446 180 T N 5.090 119.753 114.554 0.182 0.000 2.792 180 T HA 0.264 4.618 4.350 0.006 0.000 0.280 180 T C -0.773 174.005 174.700 0.131 0.000 0.990 180 T CA -0.590 61.598 62.100 0.147 0.000 0.960 180 T CB 1.289 70.230 68.868 0.123 0.000 0.939 180 T HN 0.403 nan 8.240 nan 0.000 0.439 181 L N 5.008 126.306 121.223 0.125 0.000 2.264 181 L HA 0.627 4.971 4.340 0.006 0.000 0.289 181 L C -1.148 175.778 176.870 0.093 0.000 1.044 181 L CA -0.360 54.546 54.840 0.110 0.000 0.807 181 L CB 0.075 42.200 42.059 0.111 0.000 1.192 181 L HN 0.594 nan 8.230 nan 0.000 0.425 182 I N 6.502 127.125 120.570 0.088 0.000 2.390 182 I HA 0.450 4.624 4.170 0.006 0.000 0.283 182 I C -0.464 175.700 176.117 0.078 0.000 1.016 182 I CA -0.384 60.962 61.300 0.077 0.000 1.151 182 I CB 1.414 39.456 38.000 0.071 0.000 1.293 182 I HN 0.323 nan 8.210 nan 0.000 0.458 183 V N 3.312 123.273 119.914 0.079 0.000 3.103 183 V HA 0.444 4.568 4.120 0.006 0.000 0.318 183 V C -0.263 175.882 176.094 0.086 0.000 1.114 183 V CA -1.013 61.343 62.300 0.092 0.000 1.020 183 V CB 1.971 33.856 31.823 0.103 0.000 1.085 183 V HN 0.484 nan 8.190 nan 0.000 0.446 184 D N 1.367 121.827 120.400 0.099 0.000 2.350 184 D HA 0.440 5.084 4.640 0.006 0.000 0.249 184 D C 1.116 177.450 176.300 0.056 0.000 1.119 184 D CA 1.336 55.380 54.000 0.074 0.000 0.886 184 D CB 1.285 42.131 40.800 0.076 0.000 1.195 184 D HN 1.042 nan 8.370 nan 0.000 0.437 185 G N 1.826 110.652 108.800 0.044 0.000 2.179 185 G HA2 -0.305 3.659 3.960 0.006 0.000 0.260 185 G HA3 -0.305 3.659 3.960 0.006 0.000 0.260 185 G C 0.465 175.386 174.900 0.035 0.000 0.977 185 G CA 0.478 45.599 45.100 0.034 0.000 0.641 185 G HN 0.490 nan 8.290 nan 0.000 0.533 186 K N -0.158 120.268 120.400 0.042 0.000 2.385 186 K HA 0.685 5.008 4.320 0.006 0.000 0.248 186 K C 0.807 177.433 176.600 0.043 0.000 0.955 186 K CA -1.069 55.243 56.287 0.042 0.000 0.816 186 K CB 0.927 33.455 32.500 0.047 0.000 1.250 186 K HN 0.062 nan 8.250 nan 0.000 0.434 187 M N 2.485 122.109 119.600 0.040 0.000 2.252 187 M HA 0.081 4.565 4.480 0.006 0.000 0.321 187 M C -2.041 174.289 176.300 0.049 0.000 1.070 187 M CA -1.205 54.120 55.300 0.041 0.000 1.143 187 M CB -0.432 32.190 32.600 0.037 0.000 1.498 187 M HN 0.269 nan 8.290 nan 0.000 0.445 188 P HA 0.137 nan 4.420 nan 0.000 0.265 188 P C -0.955 176.384 177.300 0.065 0.000 1.222 188 P CA 0.443 63.581 63.100 0.062 0.000 0.767 188 P CB 0.132 31.869 31.700 0.062 0.000 0.801 189 M N 2.977 122.622 119.600 0.074 0.000 2.144 189 M HA 0.572 5.056 4.480 0.006 0.000 0.356 189 M C 0.276 176.636 176.300 0.100 0.000 1.217 189 M CA -0.195 55.152 55.300 0.077 0.000 1.087 189 M CB 1.407 34.052 32.600 0.075 0.000 1.609 189 M HN 0.256 nan 8.290 nan 0.000 0.467 190 A N 2.368 125.245 122.820 0.095 0.000 2.384 190 A HA 0.977 5.301 4.320 0.006 0.000 0.312 190 A C -0.627 177.028 177.584 0.119 0.000 1.113 190 A CA -0.581 51.528 52.037 0.119 0.000 0.779 190 A CB 1.372 20.431 19.000 0.098 0.000 1.307 190 A HN 0.827 nan 8.150 nan 0.000 0.436 191 S N -0.416 115.386 115.700 0.169 0.000 2.552 191 S HA 0.724 5.197 4.470 0.006 0.000 0.272 191 S C -0.730 173.971 174.600 0.168 0.000 1.150 191 S CA -0.611 57.658 58.200 0.115 0.000 0.849 191 S CB 1.232 64.485 63.200 0.088 0.000 1.113 191 S HN 0.820 nan 8.310 nan 0.000 0.458 192 T N 1.835 116.375 114.554 -0.023 0.000 2.895 192 T HA 0.721 5.075 4.350 0.006 0.000 0.283 192 T C -1.381 173.175 174.700 -0.239 0.000 1.014 192 T CA -0.272 61.814 62.100 -0.024 0.000 1.037 192 T CB 0.424 69.260 68.868 -0.053 0.000 1.006 192 T HN 0.636 nan 8.240 nan 0.000 0.468 193 W N 0.258 121.274 121.300 -0.473 0.000 3.083 193 W HA 0.543 5.208 4.660 0.008 0.000 0.333 193 W C -0.614 175.622 176.519 -0.472 0.000 1.217 193 W CA -0.739 56.280 57.345 -0.544 0.000 1.170 193 W CB 1.348 30.274 29.460 -0.889 0.000 1.437 193 W HN 0.395 nan 8.180 nan 0.000 0.557 194 T N 1.985 116.552 114.554 0.021 0.000 2.815 194 T HA 0.680 5.034 4.350 0.006 0.000 0.289 194 T C -0.295 174.517 174.700 0.187 0.000 1.000 194 T CA -0.476 61.675 62.100 0.084 0.000 0.958 194 T CB 0.964 69.852 68.868 0.034 0.000 0.944 194 T HN 0.522 nan 8.240 nan 0.000 0.442 195 A N 2.972 125.981 122.820 0.315 0.000 2.327 195 A HA 0.679 5.002 4.320 0.006 0.000 0.283 195 A C 0.337 177.960 177.584 0.064 0.000 1.127 195 A CA -0.544 51.575 52.037 0.138 0.000 0.810 195 A CB 0.329 19.441 19.000 0.187 0.000 1.066 195 A HN 0.687 nan 8.150 nan 0.000 0.492 196 T N 2.101 116.620 114.554 -0.060 0.000 2.772 196 T HA 0.502 4.856 4.350 0.006 0.000 0.288 196 T C -0.664 174.045 174.700 0.014 0.000 0.994 196 T CA -0.247 61.855 62.100 0.003 0.000 0.951 196 T CB 0.789 69.654 68.868 -0.005 0.000 0.933 196 T HN 0.421 nan 8.240 nan 0.000 0.447 197 V N 4.271 124.257 119.914 0.121 0.000 2.376 197 V HA 0.488 4.612 4.120 0.006 0.000 0.287 197 V C 0.274 176.494 176.094 0.211 0.000 1.015 197 V CA -1.003 61.419 62.300 0.203 0.000 0.834 197 V CB 1.425 33.404 31.823 0.261 0.000 1.001 197 V HN 0.703 nan 8.190 nan 0.000 0.428 198 R N 4.048 124.639 120.500 0.153 0.000 2.404 198 R HA 0.650 4.994 4.340 0.006 0.000 0.291 198 R C -1.346 175.031 176.300 0.128 0.000 1.025 198 R CA -0.400 55.754 56.100 0.089 0.000 0.991 198 R CB 1.269 31.576 30.300 0.013 0.000 1.053 198 R HN 0.792 nan 8.270 nan 0.000 0.479 199 Y N -0.149 120.131 120.300 -0.033 0.000 2.571 199 Y HA 0.413 4.968 4.550 0.007 0.000 0.341 199 Y C -1.206 174.668 175.900 -0.044 0.000 1.076 199 Y CA -1.206 56.857 58.100 -0.062 0.000 1.029 199 Y CB 1.118 39.529 38.460 -0.083 0.000 1.308 199 Y HN 0.662 nan 8.280 nan 0.000 0.461 200 E N 2.016 122.239 120.200 0.038 0.000 2.299 200 E HA 0.551 4.905 4.350 0.006 0.000 0.260 200 E C -1.576 175.070 176.600 0.076 0.000 0.944 200 E CA -1.354 55.043 56.400 -0.005 0.000 0.815 200 E CB 2.442 32.131 29.700 -0.019 0.000 1.252 200 E HN 0.699 nan 8.360 nan 0.000 0.418 201 K N 1.512 121.939 120.400 0.045 0.000 2.339 201 K HA 0.277 4.601 4.320 0.006 0.000 0.264 201 K C -0.474 176.137 176.600 0.019 0.000 0.986 201 K CA -0.770 55.543 56.287 0.043 0.000 0.866 201 K CB 1.873 34.401 32.500 0.046 0.000 1.103 201 K HN 0.501 nan 8.250 nan 0.000 0.441 202 V N 0.242 120.166 119.914 0.016 0.000 2.509 202 V HA 0.198 4.322 4.120 0.006 0.000 0.284 202 V C 1.302 177.401 176.094 0.008 0.000 1.047 202 V CA -0.350 61.958 62.300 0.013 0.000 0.952 202 V CB 1.205 33.041 31.823 0.021 0.000 0.988 202 V HN 0.917 nan 8.190 nan 0.000 0.469 203 T N 0.473 115.031 114.554 0.007 0.000 2.995 203 T HA 0.067 4.421 4.350 0.006 0.000 0.269 203 T C 0.803 175.506 174.700 0.005 0.000 1.091 203 T CA 0.817 62.920 62.100 0.004 0.000 1.128 203 T CB -0.339 68.531 68.868 0.003 0.000 0.891 203 T HN 1.421 nan 8.240 nan 0.000 0.492 204 S N -0.031 115.675 115.700 0.010 0.000 2.541 204 S HA 0.758 5.232 4.470 0.006 0.000 0.280 204 S C -1.223 173.391 174.600 0.022 0.000 1.112 204 S CA -1.010 57.197 58.200 0.012 0.000 0.925 204 S CB 1.972 65.178 63.200 0.011 0.000 1.067 204 S HN 0.336 nan 8.310 nan 0.000 0.479 205 L N 2.168 123.406 121.223 0.026 0.000 2.424 205 L HA 0.627 4.971 4.340 0.006 0.000 0.258 205 L C -2.301 174.593 176.870 0.039 0.000 0.995 205 L CA -2.217 52.651 54.840 0.046 0.000 0.821 205 L CB 2.613 44.711 42.059 0.066 0.000 1.383 205 L HN 0.608 nan 8.230 nan 0.000 0.410 206 P HA 0.068 nan 4.420 nan 0.000 0.270 206 P C 0.622 177.945 177.300 0.038 0.000 1.223 206 P CA -0.194 62.925 63.100 0.031 0.000 0.785 206 P CB 0.706 32.420 31.700 0.025 0.000 0.923 207 G N 2.261 111.077 108.800 0.027 0.000 2.469 207 G HA2 -0.296 3.668 3.960 0.006 0.000 0.220 207 G HA3 -0.296 3.668 3.960 0.006 0.000 0.220 207 G C 1.442 176.363 174.900 0.035 0.000 1.136 207 G CA 0.821 45.937 45.100 0.026 0.000 0.759 207 G HN 0.717 nan 8.290 nan 0.000 0.562 208 R N -0.708 119.815 120.500 0.039 0.000 2.189 208 R HA 0.135 4.479 4.340 0.006 0.000 0.223 208 R C 1.887 178.238 176.300 0.084 0.000 1.092 208 R CA 0.878 57.005 56.100 0.046 0.000 0.989 208 R CB -0.305 30.012 30.300 0.029 0.000 0.876 208 R HN 0.313 nan 8.270 nan 0.000 0.457 209 L N 0.466 121.757 121.223 0.113 0.000 2.286 209 L HA 0.194 4.538 4.340 0.006 0.000 0.203 209 L C 2.472 179.436 176.870 0.157 0.000 1.068 209 L CA 1.068 56.058 54.840 0.250 0.000 0.811 209 L CB -0.793 41.440 42.059 0.288 0.000 0.989 209 L HN 0.063 nan 8.230 nan 0.000 0.467 210 R N 0.415 120.957 120.500 0.071 0.000 2.103 210 R HA -0.216 4.128 4.340 0.006 0.000 0.242 210 R C 2.129 178.418 176.300 -0.018 0.000 1.142 210 R CA 1.681 57.783 56.100 0.004 0.000 0.960 210 R CB -1.077 29.227 30.300 0.006 0.000 0.858 210 R HN 0.227 nan 8.270 nan 0.000 0.439 211 L N 0.294 121.525 121.223 0.013 0.000 2.187 211 L HA -0.125 4.219 4.340 0.006 0.000 0.213 211 L C 1.579 178.447 176.870 -0.003 0.000 1.100 211 L CA 2.499 57.344 54.840 0.009 0.000 0.765 211 L CB -0.448 41.628 42.059 0.028 0.000 0.904 211 L HN 0.601 nan 8.230 nan 0.000 0.437 212 T N -5.206 109.344 114.554 -0.006 0.000 3.010 212 T HA 0.203 4.557 4.350 0.006 0.000 0.257 212 T C 0.687 175.249 174.700 -0.230 0.000 1.020 212 T CA 0.037 62.115 62.100 -0.036 0.000 0.938 212 T CB -0.188 68.732 68.868 0.087 0.000 1.049 212 T HN 0.217 nan 8.240 nan 0.000 0.522 213 N N 1.948 120.451 118.700 -0.329 0.000 2.726 213 N HA 0.325 5.068 4.740 0.006 0.000 0.253 213 N C -2.299 173.051 175.510 -0.266 0.000 1.530 213 N CA -2.146 50.595 53.050 -0.515 0.000 0.772 213 N CB 1.624 39.414 38.487 -1.162 0.000 1.220 213 N HN -0.036 nan 8.380 nan 0.000 0.508 214 P HA -0.002 nan 4.420 nan 0.000 0.222 214 P C 1.011 178.254 177.300 -0.096 0.000 1.147 214 P CA 0.890 63.927 63.100 -0.104 0.000 0.790 214 P CB 0.221 31.874 31.700 -0.078 0.000 0.780 215 G N -1.085 107.641 108.800 -0.123 0.000 3.088 215 G HA2 0.280 4.243 3.960 0.006 0.000 0.217 215 G HA3 0.280 4.243 3.960 0.006 0.000 0.217 215 G C 1.054 175.904 174.900 -0.082 0.000 1.159 215 G CA 0.330 45.377 45.100 -0.090 0.000 0.760 215 G HN 0.414 nan 8.290 nan 0.000 0.550 216 G N -0.184 108.548 108.800 -0.113 0.000 2.221 216 G HA2 -0.253 3.711 3.960 0.006 0.000 0.265 216 G HA3 -0.253 3.711 3.960 0.006 0.000 0.265 216 G C 0.184 175.047 174.900 -0.063 0.000 1.041 216 G CA 0.116 45.170 45.100 -0.077 0.000 0.807 216 G HN 0.414 nan 8.290 nan 0.000 0.502 217 L N -0.290 120.859 121.223 -0.123 0.000 2.397 217 L HA 0.596 4.940 4.340 0.006 0.000 0.271 217 L C 0.538 177.374 176.870 -0.056 0.000 1.148 217 L CA -0.205 54.587 54.840 -0.079 0.000 0.825 217 L CB 1.771 43.733 42.059 -0.162 0.000 1.117 217 L HN 0.040 nan 8.230 nan 0.000 0.456 218 V N 3.508 123.423 119.914 0.002 0.000 2.623 218 V HA 0.323 4.447 4.120 0.006 0.000 0.304 218 V C -0.394 175.674 176.094 -0.042 0.000 1.054 218 V CA -0.881 61.417 62.300 -0.002 0.000 0.882 218 V CB 2.043 33.886 31.823 0.034 0.000 1.002 218 V HN 0.342 nan 8.190 nan 0.000 0.424 219 V N 4.338 124.147 119.914 -0.175 0.000 2.405 219 V HA 0.169 4.293 4.120 0.006 0.000 0.264 219 V C 1.458 177.505 176.094 -0.077 0.000 1.048 219 V CA 0.800 62.975 62.300 -0.208 0.000 0.966 219 V CB 0.970 32.410 31.823 -0.638 0.000 1.015 219 V HN 1.128 nan 8.190 nan 0.000 0.477 220 T N 0.205 114.752 114.554 -0.012 0.000 3.014 220 T HA 0.166 4.520 4.350 0.006 0.000 0.250 220 T C 0.701 175.423 174.700 0.036 0.000 1.060 220 T CA 0.358 62.462 62.100 0.008 0.000 1.040 220 T CB 0.429 69.295 68.868 -0.002 0.000 0.971 220 T HN 0.535 nan 8.240 nan 0.000 0.497 221 S N -0.198 115.540 115.700 0.063 0.000 2.536 221 S HA 0.635 5.109 4.470 0.006 0.000 0.271 221 S C -2.324 172.396 174.600 0.200 0.000 1.134 221 S CA -0.796 57.467 58.200 0.105 0.000 0.897 221 S CB 1.691 64.932 63.200 0.068 0.000 1.094 221 S HN 0.409 nan 8.310 nan 0.000 0.473 222 Y N 2.647 122.986 120.300 0.064 0.000 2.362 222 Y HA 0.625 5.179 4.550 0.007 0.000 0.326 222 Y C -1.015 174.945 175.900 0.101 0.000 1.083 222 Y CA -0.208 57.952 58.100 0.100 0.000 1.073 222 Y CB 1.694 40.244 38.460 0.150 0.000 1.211 222 Y HN 0.745 nan 8.280 nan 0.000 0.433 223 Q N 2.278 121.875 119.800 -0.339 0.000 2.416 223 Q HA 0.631 4.975 4.340 0.006 0.000 0.281 223 Q C -1.487 174.287 176.000 -0.378 0.000 1.067 223 Q CA -0.841 54.804 55.803 -0.263 0.000 0.809 223 Q CB 2.786 31.482 28.738 -0.070 0.000 1.418 223 Q HN 0.652 nan 8.270 nan 0.000 0.411 224 T N 0.532 115.002 114.554 -0.139 0.000 2.893 224 T HA 0.771 5.125 4.350 0.006 0.000 0.293 224 T C -1.532 173.300 174.700 0.220 0.000 1.027 224 T CA -0.485 61.649 62.100 0.055 0.000 0.988 224 T CB 0.819 69.772 68.868 0.141 0.000 1.043 224 T HN 0.561 nan 8.240 nan 0.000 0.461 225 S N 3.184 119.014 115.700 0.217 0.000 2.557 225 S HA 0.542 5.016 4.470 0.006 0.000 0.291 225 S C -0.616 173.885 174.600 -0.165 0.000 1.116 225 S CA -1.009 57.226 58.200 0.060 0.000 0.992 225 S CB 1.790 64.969 63.200 -0.036 0.000 1.028 225 S HN 0.840 nan 8.310 nan 0.000 0.484 226 E N 1.373 121.157 120.200 -0.694 0.000 2.354 226 E HA 0.133 4.487 4.350 0.006 0.000 0.269 226 E C -0.810 175.400 176.600 -0.651 0.000 1.036 226 E CA -0.558 55.026 56.400 -1.360 0.000 0.876 226 E CB 0.457 29.047 29.700 -1.850 0.000 1.009 226 E HN 0.536 nan 8.360 nan 0.000 0.416 227 D N 2.458 122.522 120.400 -0.560 0.000 2.525 227 D HA -0.048 4.596 4.640 0.006 0.000 0.235 227 D C -0.347 175.796 176.300 -0.261 0.000 1.137 227 D CA 0.540 54.351 54.000 -0.316 0.000 0.868 227 D CB 0.651 41.303 40.800 -0.247 0.000 1.180 227 D HN 0.399 nan 8.370 nan 0.000 0.465 228 T N -1.197 113.250 114.554 -0.178 0.000 2.870 228 T HA 0.381 4.735 4.350 0.006 0.000 0.300 228 T C 0.302 174.937 174.700 -0.108 0.000 0.989 228 T CA -0.987 61.033 62.100 -0.132 0.000 1.139 228 T CB 0.716 69.526 68.868 -0.097 0.000 0.920 228 T HN 0.194 nan 8.240 nan 0.000 0.537 229 V N 0.829 120.687 119.914 -0.093 0.000 2.547 229 V HA 0.804 4.928 4.120 0.006 0.000 0.299 229 V C -0.231 175.833 176.094 -0.050 0.000 1.040 229 V CA -0.660 61.599 62.300 -0.069 0.000 0.913 229 V CB 1.817 33.603 31.823 -0.062 0.000 0.992 229 V HN 0.946 nan 8.190 nan 0.000 0.449 230 S N 5.027 120.702 115.700 -0.041 0.000 2.659 230 S HA 0.591 5.065 4.470 0.006 0.000 0.312 230 S C -0.404 174.181 174.600 -0.025 0.000 1.114 230 S CA -0.512 57.670 58.200 -0.031 0.000 1.063 230 S CB 0.281 63.463 63.200 -0.029 0.000 0.996 230 S HN 1.118 nan 8.310 nan 0.000 0.478 231 N N 0.000 118.688 118.700 -0.020 0.000 1.763 231 N HA 0.000 4.744 4.740 0.006 0.000 0.220 231 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 231 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 231 N HN 0.000 nan 8.380 nan 0.000 0.667