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 1z9h_1_C DATA FIRST_RESID 100 DATA SEQUENCE LQLTLYQYKT CPFCSKVRAF LDFHALPYQV VEVNPVLRAE IKFSSYRKVP DATA SEQUENCE ILVAQEGESS QQLNDSSVII SALKTYLVSG QPLEEIITYY PAMKAVNDQG DATA SEQUENCE KEVTEFGNKY WLMLNEKEAQ QVYSGKEART EEMKWRQWAD DWLVHLISPN DATA SEQUENCE VYRTPTEALA SFDYIVREGK FGAVEGAVAK YMGAAAMYLI SKRLKSRHRL DATA SEQUENCE QDNVREDLYE AADKWVAAVG KDRPFMGGQK PNLADLAVYG VLRVMEGLDA DATA SEQUENCE FDDLMQHTHI QPWYLRVERA ITEA 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.875 176.870 0.008 0.000 1.165 100 L CA 0.000 54.846 54.840 0.010 0.000 0.813 100 L CB 0.000 42.077 42.059 0.029 0.000 0.961 101 Q N 3.795 123.593 119.800 -0.003 0.000 2.278 101 Q HA 0.520 4.848 4.340 -0.020 0.000 0.257 101 Q C -1.119 174.885 176.000 0.006 0.000 0.928 101 Q CA -0.830 54.975 55.803 0.002 0.000 0.932 101 Q CB 2.627 31.360 28.738 -0.008 0.000 1.221 101 Q HN 0.314 nan 8.270 nan 0.000 0.434 102 L N 2.595 123.840 121.223 0.038 0.000 2.296 102 L HA 0.442 4.770 4.340 -0.020 0.000 0.286 102 L C -0.128 176.783 176.870 0.067 0.000 1.023 102 L CA -0.052 54.821 54.840 0.056 0.000 0.812 102 L CB 1.742 43.861 42.059 0.099 0.000 1.223 102 L HN 0.530 nan 8.230 nan 0.000 0.421 103 T N 4.431 118.999 114.554 0.023 0.000 2.809 103 T HA 0.529 4.867 4.350 -0.020 0.000 0.284 103 T C -0.643 174.014 174.700 -0.072 0.000 0.992 103 T CA -0.350 61.714 62.100 -0.060 0.000 0.957 103 T CB 1.453 70.237 68.868 -0.141 0.000 0.942 103 T HN 0.312 nan 8.240 nan 0.000 0.439 104 L N 4.572 125.743 121.223 -0.087 0.000 2.276 104 L HA 0.532 4.860 4.340 -0.020 0.000 0.286 104 L C -1.474 175.309 176.870 -0.145 0.000 1.024 104 L CA -0.658 54.151 54.840 -0.050 0.000 0.826 104 L CB 0.182 42.221 42.059 -0.032 0.000 1.211 104 L HN 0.559 nan 8.230 nan 0.000 0.422 105 Y N 4.571 124.891 120.300 0.033 0.000 2.365 105 Y HA 0.540 5.078 4.550 -0.021 0.000 0.340 105 Y C 0.355 176.209 175.900 -0.077 0.000 1.016 105 Y CA -0.120 57.985 58.100 0.009 0.000 1.196 105 Y CB 0.794 39.291 38.460 0.062 0.000 1.167 105 Y HN 0.689 nan 8.280 nan 0.000 0.509 106 Q N 0.305 120.096 119.800 -0.016 0.000 2.693 106 Q HA 0.574 4.902 4.340 -0.020 0.000 0.306 106 Q C -2.128 173.786 176.000 -0.142 0.000 0.969 106 Q CA -1.242 54.497 55.803 -0.107 0.000 0.757 106 Q CB 1.770 30.506 28.738 -0.003 0.000 1.494 106 Q HN 0.411 nan 8.270 nan 0.000 0.459 107 Y N 0.662 120.988 120.300 0.044 0.000 2.464 107 Y HA 0.309 4.848 4.550 -0.018 0.000 0.326 107 Y C 0.840 176.732 175.900 -0.014 0.000 0.969 107 Y CA -1.567 56.535 58.100 0.002 0.000 1.270 107 Y CB 1.523 39.989 38.460 0.009 0.000 1.103 107 Y HN 0.880 nan 8.280 nan 0.000 0.491 108 K N 1.262 121.731 120.400 0.115 0.000 2.032 108 K HA -0.234 4.074 4.320 -0.020 0.000 0.218 108 K C 1.495 178.091 176.600 -0.007 0.000 1.054 108 K CA 2.627 58.938 56.287 0.040 0.000 0.941 108 K CB -0.266 32.240 32.500 0.010 0.000 0.720 108 K HN 0.691 nan 8.250 nan 0.000 0.449 109 T N -1.555 112.942 114.554 -0.094 0.000 3.284 109 T HA 0.032 4.371 4.350 -0.020 0.000 0.252 109 T C 0.843 175.488 174.700 -0.093 0.000 1.144 109 T CA 0.150 62.143 62.100 -0.179 0.000 1.021 109 T CB -1.246 67.335 68.868 -0.478 0.000 0.984 109 T HN 0.351 nan 8.240 nan 0.000 0.545 110 C N 3.493 122.789 119.300 -0.008 0.000 2.388 110 C HA 0.483 4.931 4.460 -0.020 0.000 0.362 110 C C -0.815 174.113 174.990 -0.103 0.000 1.266 110 C CA -2.313 56.699 59.018 -0.011 0.000 2.028 110 C CB 1.342 29.193 27.740 0.184 0.000 2.440 110 C HN 0.240 nan 8.230 nan 0.000 0.547 111 P HA -0.102 nan 4.420 nan 0.000 0.220 111 P C 1.186 178.293 177.300 -0.322 0.000 1.148 111 P CA 1.705 64.584 63.100 -0.368 0.000 0.803 111 P CB -0.074 31.302 31.700 -0.540 0.000 0.782 112 F N -0.441 119.530 119.950 0.035 0.000 2.293 112 F HA -0.078 4.437 4.527 -0.020 0.000 0.297 112 F C 2.558 178.370 175.800 0.019 0.000 1.089 112 F CA 0.532 58.550 58.000 0.031 0.000 1.377 112 F CB -1.034 37.995 39.000 0.047 0.000 1.051 112 F HN -0.023 nan 8.300 nan 0.000 0.511 113 C N -1.321 118.073 119.300 0.158 0.000 2.492 113 C HA -0.068 4.380 4.460 -0.020 0.000 0.279 113 C C 3.054 178.079 174.990 0.059 0.000 1.335 113 C CA 0.952 60.026 59.018 0.093 0.000 1.734 113 C CB -0.845 26.944 27.740 0.081 0.000 2.027 113 C HN 0.511 nan 8.230 nan 0.000 0.496 114 S N 0.726 116.446 115.700 0.033 0.000 2.382 114 S HA -0.177 4.281 4.470 -0.020 0.000 0.228 114 S C 1.901 176.530 174.600 0.048 0.000 1.027 114 S CA 1.470 59.683 58.200 0.021 0.000 0.991 114 S CB -0.258 62.921 63.200 -0.036 0.000 0.823 114 S HN 0.633 nan 8.310 nan 0.000 0.469 115 K N 0.229 120.662 120.400 0.055 0.000 2.057 115 K HA -0.045 4.263 4.320 -0.020 0.000 0.207 115 K C 2.012 178.687 176.600 0.125 0.000 1.049 115 K CA 1.634 57.979 56.287 0.096 0.000 0.931 115 K CB -0.316 32.248 32.500 0.106 0.000 0.714 115 K HN 0.294 nan 8.250 nan 0.000 0.440 116 V N 1.000 120.967 119.914 0.087 0.000 2.453 116 V HA -0.182 3.926 4.120 -0.020 0.000 0.247 116 V C 2.217 178.358 176.094 0.079 0.000 1.048 116 V CA 1.462 63.805 62.300 0.073 0.000 1.049 116 V CB -0.458 31.361 31.823 -0.006 0.000 0.672 116 V HN 0.262 nan 8.190 nan 0.000 0.457 117 R N 0.122 120.648 120.500 0.044 0.000 2.066 117 R HA -0.078 4.250 4.340 -0.020 0.000 0.232 117 R C 2.490 178.880 176.300 0.150 0.000 1.131 117 R CA 1.413 57.541 56.100 0.046 0.000 0.955 117 R CB -0.574 29.792 30.300 0.110 0.000 0.851 117 R HN 0.516 nan 8.270 nan 0.000 0.432 118 A N 0.624 123.561 122.820 0.195 0.000 1.940 118 A HA -0.225 4.083 4.320 -0.020 0.000 0.219 118 A C 1.914 179.662 177.584 0.273 0.000 1.176 118 A CA 1.386 53.579 52.037 0.260 0.000 0.631 118 A CB -0.610 18.580 19.000 0.318 0.000 0.814 118 A HN 0.456 nan 8.150 nan 0.000 0.446 119 F N 0.190 120.231 119.950 0.151 0.000 2.118 119 F HA -0.020 4.495 4.527 -0.020 0.000 0.293 119 F C 1.890 177.875 175.800 0.307 0.000 1.102 119 F CA 1.540 59.681 58.000 0.236 0.000 1.247 119 F CB -0.281 38.798 39.000 0.131 0.000 1.017 119 F HN 0.117 nan 8.300 nan 0.000 0.475 120 L N 0.441 121.646 121.223 -0.030 0.000 2.042 120 L HA -0.249 4.079 4.340 -0.020 0.000 0.210 120 L C 2.158 179.037 176.870 0.015 0.000 1.076 120 L CA 1.581 56.324 54.840 -0.162 0.000 0.749 120 L CB -0.886 41.001 42.059 -0.286 0.000 0.893 120 L HN 0.168 nan 8.230 nan 0.000 0.432 121 D N -0.295 120.183 120.400 0.130 0.000 2.097 121 D HA -0.235 4.393 4.640 -0.020 0.000 0.195 121 D C 1.914 178.227 176.300 0.021 0.000 0.989 121 D CA 1.276 55.357 54.000 0.134 0.000 0.827 121 D CB -0.362 40.536 40.800 0.164 0.000 0.966 121 D HN 0.238 nan 8.370 nan 0.000 0.456 122 F N 0.921 120.793 119.950 -0.129 0.000 2.202 122 F HA -0.186 4.329 4.527 -0.020 0.000 0.301 122 F C 1.910 177.467 175.800 -0.405 0.000 1.082 122 F CA 1.434 59.267 58.000 -0.279 0.000 1.313 122 F CB 0.058 38.854 39.000 -0.340 0.000 1.024 122 F HN 0.123 nan 8.300 nan 0.000 0.495 123 H N 0.127 118.996 119.070 -0.335 0.000 2.517 123 H HA 0.391 4.935 4.556 -0.020 0.000 0.282 123 H C 1.452 176.613 175.328 -0.278 0.000 1.023 123 H CA 0.491 56.303 56.048 -0.394 0.000 1.169 123 H CB -0.290 29.219 29.762 -0.421 0.000 1.454 123 H HN 0.260 nan 8.280 nan 0.000 0.556 124 A N 1.245 123.970 122.820 -0.157 0.000 2.704 124 A HA -0.222 4.086 4.320 -0.020 0.000 0.299 124 A C 0.306 177.877 177.584 -0.021 0.000 1.507 124 A CA 0.301 52.285 52.037 -0.090 0.000 0.776 124 A CB -2.509 16.412 19.000 -0.132 0.000 1.027 124 A HN 0.395 nan 8.150 nan 0.000 0.475 125 L N 0.952 122.193 121.223 0.029 0.000 2.305 125 L HA 0.423 4.751 4.340 -0.020 0.000 0.281 125 L C -1.606 175.369 176.870 0.174 0.000 1.085 125 L CA -1.886 53.000 54.840 0.077 0.000 0.813 125 L CB 1.075 43.165 42.059 0.050 0.000 1.157 125 L HN 0.271 nan 8.230 nan 0.000 0.436 126 P HA 0.261 nan 4.420 nan 0.000 0.287 126 P C -1.661 175.716 177.300 0.127 0.000 1.281 126 P CA -0.099 63.024 63.100 0.038 0.000 0.781 126 P CB 0.737 32.432 31.700 -0.008 0.000 0.903 127 Y N -0.729 119.555 120.300 -0.026 0.000 2.638 127 Y HA 0.561 5.099 4.550 -0.020 0.000 0.335 127 Y C -0.983 174.889 175.900 -0.046 0.000 1.155 127 Y CA -1.263 56.817 58.100 -0.032 0.000 1.046 127 Y CB 1.126 39.574 38.460 -0.019 0.000 1.303 127 Y HN 0.229 nan 8.280 nan 0.000 0.460 128 Q N 1.760 121.586 119.800 0.043 0.000 2.306 128 Q HA 0.651 4.979 4.340 -0.020 0.000 0.265 128 Q C -1.181 174.835 176.000 0.026 0.000 1.022 128 Q CA -1.358 54.413 55.803 -0.054 0.000 0.853 128 Q CB 3.244 31.938 28.738 -0.074 0.000 1.327 128 Q HN 0.802 nan 8.270 nan 0.000 0.449 129 V N -0.632 119.270 119.914 -0.021 0.000 2.487 129 V HA 0.702 4.811 4.120 -0.020 0.000 0.298 129 V C -0.572 175.459 176.094 -0.105 0.000 1.028 129 V CA -0.794 61.495 62.300 -0.018 0.000 0.860 129 V CB 1.500 33.373 31.823 0.085 0.000 0.991 129 V HN 0.523 nan 8.190 nan 0.000 0.427 130 V N 3.061 122.848 119.914 -0.211 0.000 2.357 130 V HA 0.690 4.798 4.120 -0.020 0.000 0.284 130 V C -0.173 175.887 176.094 -0.057 0.000 1.018 130 V CA -0.276 61.928 62.300 -0.160 0.000 0.841 130 V CB 1.256 32.920 31.823 -0.264 0.000 0.991 130 V HN 1.137 nan 8.190 nan 0.000 0.437 131 E N 4.764 124.962 120.200 -0.003 0.000 2.290 131 E HA 0.400 4.738 4.350 -0.020 0.000 0.277 131 E C -0.505 176.129 176.600 0.056 0.000 1.035 131 E CA -0.007 56.411 56.400 0.031 0.000 0.873 131 E CB 1.292 31.013 29.700 0.035 0.000 1.029 131 E HN 0.753 nan 8.360 nan 0.000 0.419 132 V N 5.229 125.186 119.914 0.071 0.000 2.607 132 V HA 0.146 4.254 4.120 -0.020 0.000 0.289 132 V C 0.526 176.696 176.094 0.126 0.000 1.053 132 V CA -0.843 61.516 62.300 0.098 0.000 0.996 132 V CB 1.374 33.194 31.823 -0.005 0.000 0.995 132 V HN 0.678 nan 8.190 nan 0.000 0.476 133 N N 6.685 125.403 118.700 0.031 0.000 2.402 133 N HA 0.165 4.893 4.740 -0.020 0.000 0.252 133 N C -1.412 174.032 175.510 -0.110 0.000 1.118 133 N CA -1.774 51.191 53.050 -0.142 0.000 0.945 133 N CB 1.696 40.119 38.487 -0.106 0.000 1.147 133 N HN 0.339 nan 8.380 nan 0.000 0.495 134 P HA -0.151 nan 4.420 nan 0.000 0.218 134 P C 1.277 178.496 177.300 -0.136 0.000 1.146 134 P CA 0.871 63.800 63.100 -0.285 0.000 0.813 134 P CB 0.527 31.896 31.700 -0.552 0.000 0.778 135 V N -0.759 119.071 119.914 -0.140 0.000 2.379 135 V HA -0.097 4.011 4.120 -0.020 0.000 0.243 135 V C 2.575 178.666 176.094 -0.005 0.000 1.035 135 V CA 1.472 63.761 62.300 -0.019 0.000 1.035 135 V CB -0.834 31.015 31.823 0.043 0.000 0.673 135 V HN 0.004 nan 8.190 nan 0.000 0.457 136 L N -1.457 119.756 121.223 -0.016 0.000 2.425 136 L HA 0.281 4.609 4.340 -0.020 0.000 0.215 136 L C 1.208 178.082 176.870 0.006 0.000 1.065 136 L CA 0.091 54.932 54.840 0.002 0.000 0.842 136 L CB -0.136 41.927 42.059 0.007 0.000 1.033 136 L HN 0.166 nan 8.230 nan 0.000 0.474 137 R N -0.162 120.346 120.500 0.014 0.000 3.627 137 R HA -0.251 4.077 4.340 -0.020 0.000 0.281 137 R C 1.352 177.661 176.300 0.015 0.000 1.140 137 R CA 0.338 56.456 56.100 0.031 0.000 0.761 137 R CB -2.196 28.124 30.300 0.032 0.000 1.181 137 R HN 0.463 nan 8.270 nan 0.000 0.472 138 A N 1.590 124.425 122.820 0.025 0.000 1.978 138 A HA -0.205 4.103 4.320 -0.020 0.000 0.220 138 A C 2.018 179.643 177.584 0.067 0.000 1.170 138 A CA 1.604 53.662 52.037 0.034 0.000 0.636 138 A CB -0.220 18.803 19.000 0.038 0.000 0.810 138 A HN 0.551 nan 8.150 nan 0.000 0.448 139 E N -0.563 119.695 120.200 0.097 0.000 2.472 139 E HA -0.085 4.254 4.350 -0.020 0.000 0.200 139 E C 0.875 177.606 176.600 0.218 0.000 1.046 139 E CA 0.535 57.047 56.400 0.187 0.000 0.871 139 E CB -0.169 29.659 29.700 0.214 0.000 0.806 139 E HN 0.497 nan 8.360 nan 0.000 0.533 140 I N 0.666 121.252 120.570 0.027 0.000 4.082 140 I HA 0.103 4.261 4.170 -0.020 0.000 0.337 140 I C -0.000 175.863 176.117 -0.422 0.000 1.352 140 I CA -0.253 60.888 61.300 -0.264 0.000 1.097 140 I CB 0.213 38.065 38.000 -0.248 0.000 1.048 140 I HN -0.207 nan 8.210 nan 0.000 0.393 141 K N 1.288 121.604 120.400 -0.140 0.000 2.502 141 K HA 0.168 4.476 4.320 -0.020 0.000 0.244 141 K C 0.442 177.027 176.600 -0.025 0.000 1.249 141 K CA -0.010 56.203 56.287 -0.123 0.000 1.193 141 K CB -0.714 31.765 32.500 -0.035 0.000 1.674 141 K HN 0.298 nan 8.250 nan 0.000 0.302 142 F N -2.869 117.026 119.950 -0.092 0.000 2.995 142 F HA 0.295 4.810 4.527 -0.020 0.000 0.382 142 F C 0.287 176.039 175.800 -0.080 0.000 1.019 142 F CA -0.878 57.073 58.000 -0.081 0.000 1.078 142 F CB 0.243 39.181 39.000 -0.103 0.000 1.192 142 F HN 0.003 nan 8.300 nan 0.000 0.553 143 S N 0.886 116.101 115.700 -0.809 0.000 2.509 143 S HA 0.458 4.916 4.470 -0.020 0.000 0.297 143 S C 0.883 175.324 174.600 -0.264 0.000 1.118 143 S CA 0.168 58.029 58.200 -0.566 0.000 1.074 143 S CB 1.614 64.256 63.200 -0.930 0.000 1.038 143 S HN 0.332 nan 8.310 nan 0.000 0.498 144 S N 3.102 118.742 115.700 -0.100 0.000 2.461 144 S HA 0.027 4.485 4.470 -0.020 0.000 0.228 144 S C 0.404 174.989 174.600 -0.024 0.000 1.005 144 S CA -0.005 58.166 58.200 -0.049 0.000 0.942 144 S CB -0.614 62.586 63.200 0.000 0.000 0.776 144 S HN 0.805 nan 8.310 nan 0.000 0.514 145 Y N 3.407 123.628 120.300 -0.131 0.000 2.436 145 Y HA 0.300 4.839 4.550 -0.019 0.000 0.336 145 Y C 0.866 176.677 175.900 -0.149 0.000 1.049 145 Y CA -0.754 57.289 58.100 -0.094 0.000 1.294 145 Y CB 0.459 38.879 38.460 -0.066 0.000 1.179 145 Y HN -0.083 nan 8.280 nan 0.000 0.520 146 R N 5.530 125.701 120.500 -0.548 0.000 2.586 146 R HA 0.189 4.517 4.340 -0.020 0.000 0.306 146 R C -0.619 175.406 176.300 -0.459 0.000 1.079 146 R CA 0.030 55.881 56.100 -0.415 0.000 1.083 146 R CB -0.003 30.143 30.300 -0.256 0.000 1.306 146 R HN 0.638 nan 8.270 nan 0.000 0.567 147 K N 0.432 120.385 120.400 -0.745 0.000 2.395 147 K HA 0.457 4.765 4.320 -0.020 0.000 0.247 147 K C -0.695 175.808 176.600 -0.161 0.000 0.973 147 K CA -0.803 55.230 56.287 -0.423 0.000 0.828 147 K CB 3.048 35.259 32.500 -0.481 0.000 1.272 147 K HN -0.100 nan 8.250 nan 0.000 0.439 148 V N -0.400 119.462 119.914 -0.087 0.000 2.914 148 V HA 0.634 4.742 4.120 -0.020 0.000 0.314 148 V C -2.622 173.472 176.094 -0.000 0.000 1.084 148 V CA -2.212 60.020 62.300 -0.113 0.000 0.963 148 V CB 1.758 33.288 31.823 -0.488 0.000 1.025 148 V HN 0.640 nan 8.190 nan 0.000 0.432 149 P HA 0.440 nan 4.420 nan 0.000 0.272 149 P C -0.858 176.476 177.300 0.056 0.000 1.230 149 P CA -0.066 63.046 63.100 0.020 0.000 0.788 149 P CB 1.004 32.722 31.700 0.030 0.000 0.949 150 I N 1.393 122.024 120.570 0.101 0.000 2.582 150 I HA 0.404 4.563 4.170 -0.020 0.000 0.292 150 I C -0.413 175.826 176.117 0.204 0.000 1.066 150 I CA -0.986 60.380 61.300 0.110 0.000 1.053 150 I CB 2.408 40.464 38.000 0.093 0.000 1.241 150 I HN 0.224 nan 8.210 nan 0.000 0.421 151 L N 7.583 128.869 121.223 0.105 0.000 2.406 151 L HA 0.624 4.953 4.340 -0.020 0.000 0.272 151 L C -0.980 175.948 176.870 0.097 0.000 0.980 151 L CA -0.619 54.289 54.840 0.114 0.000 0.831 151 L CB 1.820 43.877 42.059 -0.002 0.000 1.253 151 L HN 0.450 nan 8.230 nan 0.000 0.406 152 V N 3.522 123.532 119.914 0.160 0.000 2.398 152 V HA 0.913 5.021 4.120 -0.020 0.000 0.286 152 V C -0.062 176.047 176.094 0.025 0.000 1.026 152 V CA 0.057 62.409 62.300 0.086 0.000 0.868 152 V CB 1.310 33.192 31.823 0.098 0.000 0.982 152 V HN 0.903 nan 8.190 nan 0.000 0.443 153 A N 5.936 128.742 122.820 -0.022 0.000 2.260 153 A HA 0.640 4.948 4.320 -0.020 0.000 0.314 153 A C -0.166 177.388 177.584 -0.050 0.000 1.257 153 A CA -0.616 51.390 52.037 -0.053 0.000 0.871 153 A CB 1.049 19.982 19.000 -0.113 0.000 1.166 153 A HN 1.028 nan 8.150 nan 0.000 0.522 154 Q N 2.416 122.193 119.800 -0.038 0.000 2.307 154 Q HA 0.404 4.732 4.340 -0.020 0.000 0.262 154 Q C -1.374 174.608 176.000 -0.030 0.000 0.961 154 Q CA -0.231 55.553 55.803 -0.032 0.000 0.882 154 Q CB 1.037 29.759 28.738 -0.026 0.000 1.264 154 Q HN 0.686 nan 8.270 nan 0.000 0.446 155 E N 3.354 123.539 120.200 -0.026 0.000 2.489 155 E HA 0.431 4.769 4.350 -0.020 0.000 0.232 155 E C 0.304 176.901 176.600 -0.005 0.000 0.990 155 E CA 0.159 56.551 56.400 -0.013 0.000 0.768 155 E CB 1.169 30.861 29.700 -0.013 0.000 1.270 155 E HN 1.005 nan 8.360 nan 0.000 0.423 156 G N 3.095 111.893 108.800 -0.003 0.000 2.601 156 G HA2 -0.444 3.504 3.960 -0.020 0.000 0.306 156 G HA3 -0.444 3.504 3.960 -0.020 0.000 0.306 156 G C 1.104 176.000 174.900 -0.007 0.000 1.172 156 G CA 0.506 45.605 45.100 -0.002 0.000 0.966 156 G HN 0.543 nan 8.290 nan 0.000 0.542 157 E N 1.005 121.203 120.200 -0.005 0.000 2.276 157 E HA 0.271 4.609 4.350 -0.020 0.000 0.193 157 E C 1.417 178.012 176.600 -0.010 0.000 0.983 157 E CA 1.063 57.459 56.400 -0.007 0.000 0.861 157 E CB -0.204 29.493 29.700 -0.004 0.000 0.817 157 E HN 0.413 nan 8.360 nan 0.000 0.485 158 S N 0.669 116.364 115.700 -0.009 0.000 2.617 158 S HA 0.448 4.907 4.470 -0.020 0.000 0.269 158 S C -0.096 174.492 174.600 -0.020 0.000 1.292 158 S CA -0.019 58.173 58.200 -0.012 0.000 1.010 158 S CB 0.994 64.188 63.200 -0.009 0.000 0.944 158 S HN 0.446 nan 8.310 nan 0.000 0.536 159 S N 1.954 117.640 115.700 -0.023 0.000 2.537 159 S HA 0.604 5.062 4.470 -0.020 0.000 0.271 159 S C -2.201 172.383 174.600 -0.027 0.000 1.148 159 S CA -1.004 57.178 58.200 -0.029 0.000 0.868 159 S CB 1.454 64.637 63.200 -0.029 0.000 1.115 159 S HN 0.482 nan 8.310 nan 0.000 0.461 160 Q N 1.613 121.393 119.800 -0.034 0.000 2.397 160 Q HA 0.457 4.785 4.340 -0.020 0.000 0.275 160 Q C -1.384 174.603 176.000 -0.021 0.000 1.090 160 Q CA -0.508 55.275 55.803 -0.033 0.000 0.809 160 Q CB 2.042 30.745 28.738 -0.058 0.000 1.362 160 Q HN 0.879 nan 8.270 nan 0.000 0.431 161 Q N 2.454 122.248 119.800 -0.009 0.000 2.347 161 Q HA 0.497 4.825 4.340 -0.020 0.000 0.262 161 Q C -1.163 174.795 176.000 -0.070 0.000 0.980 161 Q CA -0.348 55.457 55.803 0.004 0.000 0.867 161 Q CB 0.793 29.567 28.738 0.061 0.000 1.242 161 Q HN 0.565 nan 8.270 nan 0.000 0.453 162 L N 4.358 125.518 121.223 -0.106 0.000 2.265 162 L HA 0.336 4.664 4.340 -0.020 0.000 0.289 162 L C 0.507 177.194 176.870 -0.306 0.000 1.033 162 L CA -0.712 54.004 54.840 -0.206 0.000 0.814 162 L CB 0.859 42.801 42.059 -0.194 0.000 1.203 162 L HN 0.703 nan 8.230 nan 0.000 0.423 163 N N 0.902 119.284 118.700 -0.530 0.000 2.240 163 N HA -0.057 4.671 4.740 -0.020 0.000 0.187 163 N C 0.425 175.419 175.510 -0.860 0.000 1.042 163 N CA 0.663 53.187 53.050 -0.877 0.000 0.861 163 N CB 0.252 37.796 38.487 -1.570 0.000 1.026 163 N HN 0.623 nan 8.380 nan 0.000 0.441 164 D N 0.950 120.678 120.400 -1.119 0.000 2.389 164 D HA -0.022 4.607 4.640 -0.020 0.000 0.247 164 D C 1.159 177.191 176.300 -0.446 0.000 1.128 164 D CA 0.051 53.587 54.000 -0.773 0.000 0.884 164 D CB 1.271 41.442 40.800 -1.047 0.000 1.194 164 D HN 0.118 nan 8.370 nan 0.000 0.441 165 S N 2.575 118.128 115.700 -0.246 0.000 2.402 165 S HA -0.186 4.272 4.470 -0.020 0.000 0.233 165 S C 1.698 176.207 174.600 -0.152 0.000 1.030 165 S CA 1.721 59.846 58.200 -0.125 0.000 1.003 165 S CB 0.061 63.287 63.200 0.045 0.000 0.813 165 S HN 0.419 nan 8.310 nan 0.000 0.477 166 S N 0.046 115.636 115.700 -0.182 0.000 2.446 166 S HA 0.155 4.613 4.470 -0.020 0.000 0.225 166 S C 1.766 176.165 174.600 -0.335 0.000 1.016 166 S CA 0.772 58.868 58.200 -0.173 0.000 0.943 166 S CB -0.076 63.020 63.200 -0.173 0.000 0.786 166 S HN 0.437 nan 8.310 nan 0.000 0.508 167 V N 1.984 121.627 119.914 -0.452 0.000 2.453 167 V HA -0.065 4.043 4.120 -0.020 0.000 0.247 167 V C 1.975 177.734 176.094 -0.559 0.000 1.048 167 V CA 1.221 63.164 62.300 -0.595 0.000 1.049 167 V CB -0.538 30.896 31.823 -0.648 0.000 0.672 167 V HN 0.431 nan 8.190 nan 0.000 0.457 168 I N -0.168 120.139 120.570 -0.439 0.000 2.163 168 I HA -0.283 3.875 4.170 -0.020 0.000 0.243 168 I C 2.286 178.153 176.117 -0.417 0.000 1.085 168 I CA 1.942 63.030 61.300 -0.354 0.000 1.347 168 I CB -0.314 37.531 38.000 -0.260 0.000 1.044 168 I HN 0.221 nan 8.210 nan 0.000 0.408 169 I N -0.081 120.183 120.570 -0.509 0.000 2.226 169 I HA -0.272 3.886 4.170 -0.020 0.000 0.245 169 I C 2.585 178.288 176.117 -0.690 0.000 1.100 169 I CA 1.253 62.033 61.300 -0.867 0.000 1.374 169 I CB -0.271 37.329 38.000 -0.667 0.000 1.057 169 I HN 0.155 nan 8.210 nan 0.000 0.413 170 S N 0.571 115.985 115.700 -0.477 0.000 2.368 170 S HA -0.106 4.352 4.470 -0.020 0.000 0.224 170 S C 2.219 176.632 174.600 -0.310 0.000 1.029 170 S CA 1.289 59.269 58.200 -0.367 0.000 0.988 170 S CB -0.279 62.618 63.200 -0.505 0.000 0.838 170 S HN 0.532 nan 8.310 nan 0.000 0.462 171 A N 1.299 123.863 122.820 -0.428 0.000 1.872 171 A HA 0.046 4.354 4.320 -0.020 0.000 0.214 171 A C 1.994 179.570 177.584 -0.014 0.000 1.187 171 A CA 1.027 52.972 52.037 -0.154 0.000 0.614 171 A CB -0.674 18.210 19.000 -0.193 0.000 0.826 171 A HN 0.365 nan 8.150 nan 0.000 0.442 172 L N -0.208 120.964 121.223 -0.084 0.000 2.131 172 L HA -0.111 4.217 4.340 -0.020 0.000 0.210 172 L C 2.307 179.317 176.870 0.233 0.000 1.092 172 L CA 2.228 57.117 54.840 0.082 0.000 0.759 172 L CB -0.807 41.331 42.059 0.132 0.000 0.903 172 L HN 0.462 nan 8.230 nan 0.000 0.435 173 K N -0.306 120.148 120.400 0.089 0.000 2.007 173 K HA -0.117 4.191 4.320 -0.020 0.000 0.206 173 K C 2.154 178.822 176.600 0.113 0.000 1.047 173 K CA 2.025 58.389 56.287 0.129 0.000 0.937 173 K CB -0.783 31.723 32.500 0.010 0.000 0.718 173 K HN 0.397 nan 8.250 nan 0.000 0.438 174 T N -1.570 113.053 114.554 0.115 0.000 2.849 174 T HA -0.200 4.138 4.350 -0.020 0.000 0.270 174 T C 1.951 176.740 174.700 0.148 0.000 1.066 174 T CA 1.289 63.469 62.100 0.133 0.000 1.130 174 T CB -0.656 68.335 68.868 0.205 0.000 0.864 174 T HN 0.349 nan 8.240 nan 0.000 0.481 175 Y N 1.573 121.914 120.300 0.068 0.000 2.263 175 Y HA 0.237 4.775 4.550 -0.020 0.000 0.292 175 Y C 2.004 177.930 175.900 0.044 0.000 1.130 175 Y CA 0.764 58.900 58.100 0.060 0.000 1.179 175 Y CB -0.333 38.158 38.460 0.050 0.000 0.998 175 Y HN 0.178 nan 8.280 nan 0.000 0.532 176 L N -0.172 121.045 121.223 -0.010 0.000 2.201 176 L HA -0.130 4.198 4.340 -0.020 0.000 0.212 176 L C 2.340 179.137 176.870 -0.121 0.000 1.105 176 L CA 1.196 55.972 54.840 -0.106 0.000 0.775 176 L CB -0.527 41.544 42.059 0.019 0.000 0.913 176 L HN 0.378 nan 8.230 nan 0.000 0.440 177 V N -4.789 115.085 119.914 -0.067 0.000 2.575 177 V HA -0.005 4.103 4.120 -0.020 0.000 0.242 177 V C 2.350 178.406 176.094 -0.064 0.000 1.045 177 V CA 1.174 63.443 62.300 -0.052 0.000 1.065 177 V CB -0.052 31.757 31.823 -0.023 0.000 0.717 177 V HN 0.389 nan 8.190 nan 0.000 0.467 178 S N 0.429 116.097 115.700 -0.053 0.000 2.486 178 S HA 0.295 4.753 4.470 -0.020 0.000 0.220 178 S C 1.984 176.537 174.600 -0.079 0.000 1.011 178 S CA 1.172 59.353 58.200 -0.032 0.000 0.921 178 S CB 0.021 63.241 63.200 0.033 0.000 0.785 178 S HN 1.889 nan 8.310 nan 0.000 0.517 179 G N 1.188 109.860 108.800 -0.214 0.000 2.196 179 G HA2 -0.386 3.562 3.960 -0.020 0.000 0.268 179 G HA3 -0.386 3.562 3.960 -0.020 0.000 0.268 179 G C -0.025 174.823 174.900 -0.086 0.000 0.975 179 G CA 0.643 45.560 45.100 -0.305 0.000 0.648 179 G HN 0.911 nan 8.290 nan 0.000 0.538 180 Q N 1.461 121.282 119.800 0.035 0.000 2.361 180 Q HA 0.371 4.699 4.340 -0.020 0.000 0.276 180 Q C -1.847 174.293 176.000 0.232 0.000 1.022 180 Q CA -1.195 54.687 55.803 0.132 0.000 0.898 180 Q CB 0.594 29.432 28.738 0.166 0.000 1.246 180 Q HN 0.256 nan 8.270 nan 0.000 0.410 181 P HA -0.151 nan 4.420 nan 0.000 0.261 181 P C 0.243 177.629 177.300 0.143 0.000 1.173 181 P CA 0.116 63.318 63.100 0.169 0.000 0.760 181 P CB 0.525 32.281 31.700 0.093 0.000 0.783 182 L N 4.248 125.519 121.223 0.081 0.000 2.131 182 L HA -0.188 4.140 4.340 -0.020 0.000 0.210 182 L C 2.202 179.048 176.870 -0.039 0.000 1.092 182 L CA 1.883 56.705 54.840 -0.030 0.000 0.759 182 L CB -1.232 40.696 42.059 -0.218 0.000 0.903 182 L HN 0.449 nan 8.230 nan 0.000 0.435 183 E N -1.714 118.466 120.200 -0.033 0.000 2.338 183 E HA -0.181 4.157 4.350 -0.020 0.000 0.197 183 E C 1.591 178.141 176.600 -0.083 0.000 1.007 183 E CA 1.155 57.526 56.400 -0.049 0.000 0.849 183 E CB -0.211 29.472 29.700 -0.029 0.000 0.774 183 E HN 0.598 nan 8.360 nan 0.000 0.506 184 E N 0.819 120.969 120.200 -0.083 0.000 2.127 184 E HA 0.052 4.390 4.350 -0.020 0.000 0.191 184 E C 2.182 178.495 176.600 -0.478 0.000 0.964 184 E CA 0.221 56.511 56.400 -0.184 0.000 0.832 184 E CB 0.070 29.755 29.700 -0.024 0.000 0.790 184 E HN 0.249 nan 8.360 nan 0.000 0.465 185 I N 2.459 122.912 120.570 -0.195 0.000 2.163 185 I HA -0.250 3.909 4.170 -0.020 0.000 0.243 185 I C 2.751 178.805 176.117 -0.106 0.000 1.085 185 I CA 1.202 62.448 61.300 -0.090 0.000 1.347 185 I CB -0.593 37.526 38.000 0.198 0.000 1.044 185 I HN 0.197 nan 8.210 nan 0.000 0.408 186 I N -1.833 118.708 120.570 -0.049 0.000 2.850 186 I HA -0.181 3.977 4.170 -0.020 0.000 0.266 186 I C 2.140 178.240 176.117 -0.029 0.000 1.257 186 I CA 1.281 62.607 61.300 0.044 0.000 1.465 186 I CB -0.702 37.285 38.000 -0.020 0.000 1.091 186 I HN 0.068 nan 8.210 nan 0.000 0.467 187 T N 0.457 114.839 114.554 -0.286 0.000 3.055 187 T HA 0.022 4.360 4.350 -0.020 0.000 0.265 187 T C 1.260 175.813 174.700 -0.245 0.000 1.111 187 T CA 1.100 63.022 62.100 -0.298 0.000 1.118 187 T CB -0.295 68.335 68.868 -0.396 0.000 0.909 187 T HN 0.598 nan 8.240 nan 0.000 0.501 188 Y N -0.953 119.302 120.300 -0.075 0.000 2.490 188 Y HA 0.197 4.736 4.550 -0.020 0.000 0.281 188 Y C -0.134 175.473 175.900 -0.489 0.000 1.174 188 Y CA -0.411 57.515 58.100 -0.290 0.000 1.295 188 Y CB 0.164 38.383 38.460 -0.403 0.000 1.062 188 Y HN 0.193 nan 8.280 nan 0.000 0.522 189 Y N 1.746 122.135 120.300 0.148 0.000 2.837 189 Y HA 0.335 4.873 4.550 -0.020 0.000 0.356 189 Y C -2.521 173.480 175.900 0.167 0.000 1.035 189 Y CA -3.328 54.860 58.100 0.146 0.000 1.165 189 Y CB 0.274 38.788 38.460 0.091 0.000 1.147 189 Y HN -0.097 nan 8.280 nan 0.000 0.628 190 P HA 0.279 nan 4.420 nan 0.000 0.277 190 P C -0.439 176.866 177.300 0.008 0.000 1.240 190 P CA -0.332 62.831 63.100 0.106 0.000 0.798 190 P CB 1.527 33.247 31.700 0.033 0.000 0.979 191 A N 4.164 126.899 122.820 -0.141 0.000 2.347 191 A HA 0.427 4.735 4.320 -0.020 0.000 0.287 191 A C 0.428 177.816 177.584 -0.326 0.000 1.199 191 A CA -0.442 51.256 52.037 -0.566 0.000 0.851 191 A CB -0.557 18.163 19.000 -0.467 0.000 1.118 191 A HN 0.490 nan 8.150 nan 0.000 0.525 192 M N 4.876 124.275 119.600 -0.334 0.000 2.080 192 M HA 0.209 4.677 4.480 -0.020 0.000 0.350 192 M C 0.405 176.609 176.300 -0.161 0.000 1.143 192 M CA -0.509 54.684 55.300 -0.178 0.000 1.064 192 M CB 0.897 33.427 32.600 -0.117 0.000 1.429 192 M HN 0.712 nan 8.290 nan 0.000 0.418 193 K N 3.191 123.516 120.400 -0.125 0.000 2.185 193 K HA 0.791 5.099 4.320 -0.020 0.000 0.271 193 K C -1.273 175.290 176.600 -0.062 0.000 1.013 193 K CA 0.021 56.253 56.287 -0.092 0.000 0.943 193 K CB 1.317 33.773 32.500 -0.074 0.000 0.998 193 K HN 0.744 nan 8.250 nan 0.000 0.468 194 A N 2.621 125.411 122.820 -0.050 0.000 2.605 194 A HA 0.431 4.739 4.320 -0.020 0.000 0.294 194 A C -1.571 175.996 177.584 -0.028 0.000 1.062 194 A CA -0.817 51.199 52.037 -0.035 0.000 0.682 194 A CB 1.502 20.484 19.000 -0.031 0.000 1.278 194 A HN 0.368 nan 8.150 nan 0.000 0.410 195 V N 2.346 122.247 119.914 -0.022 0.000 2.407 195 V HA 0.241 4.349 4.120 -0.020 0.000 0.278 195 V C 0.843 176.928 176.094 -0.014 0.000 1.037 195 V CA -0.483 61.806 62.300 -0.018 0.000 0.900 195 V CB 1.088 32.901 31.823 -0.017 0.000 0.983 195 V HN 0.956 nan 8.190 nan 0.000 0.459 196 N N 2.658 121.351 118.700 -0.013 0.000 2.297 196 N HA -0.022 4.706 4.740 -0.020 0.000 0.232 196 N C 0.296 175.801 175.510 -0.009 0.000 1.311 196 N CA -0.346 52.699 53.050 -0.009 0.000 0.897 196 N CB 0.611 39.093 38.487 -0.007 0.000 1.137 196 N HN 0.690 nan 8.380 nan 0.000 0.449 197 D N -0.092 120.303 120.400 -0.007 0.000 2.378 197 D HA -0.086 4.542 4.640 -0.020 0.000 0.227 197 D C 0.539 176.834 176.300 -0.008 0.000 1.012 197 D CA 0.768 54.764 54.000 -0.007 0.000 0.905 197 D CB 0.193 40.990 40.800 -0.006 0.000 0.895 197 D HN 0.445 nan 8.370 nan 0.000 0.532 198 Q N -1.044 118.751 119.800 -0.009 0.000 2.217 198 Q HA 0.280 4.608 4.340 -0.020 0.000 0.217 198 Q C 1.302 177.296 176.000 -0.010 0.000 0.844 198 Q CA 0.492 56.289 55.803 -0.010 0.000 0.957 198 Q CB 1.077 29.808 28.738 -0.011 0.000 1.127 198 Q HN 0.214 nan 8.270 nan 0.000 0.503 199 G N 1.968 110.762 108.800 -0.011 0.000 2.176 199 G HA2 -0.295 3.653 3.960 -0.020 0.000 0.232 199 G HA3 -0.295 3.653 3.960 -0.020 0.000 0.232 199 G C 0.067 174.960 174.900 -0.013 0.000 0.986 199 G CA 0.304 45.397 45.100 -0.012 0.000 0.643 199 G HN 0.307 nan 8.290 nan 0.000 0.522 200 K N 1.050 121.442 120.400 -0.013 0.000 2.205 200 K HA 0.466 4.774 4.320 -0.020 0.000 0.279 200 K C -0.070 176.520 176.600 -0.017 0.000 1.027 200 K CA -0.544 55.735 56.287 -0.015 0.000 0.932 200 K CB 0.515 33.007 32.500 -0.012 0.000 1.032 200 K HN 0.143 nan 8.250 nan 0.000 0.466 201 E N 3.683 123.871 120.200 -0.021 0.000 2.003 201 E HA 0.046 4.384 4.350 -0.020 0.000 0.279 201 E C -0.310 176.273 176.600 -0.028 0.000 1.132 201 E CA -0.360 56.024 56.400 -0.026 0.000 0.888 201 E CB 0.943 30.626 29.700 -0.028 0.000 1.056 201 E HN 0.468 nan 8.360 nan 0.000 0.399 202 V N 1.482 121.380 119.914 -0.027 0.000 2.743 202 V HA 0.582 4.690 4.120 -0.020 0.000 0.301 202 V C -0.006 176.059 176.094 -0.048 0.000 1.057 202 V CA -0.339 61.946 62.300 -0.025 0.000 1.006 202 V CB 1.948 33.764 31.823 -0.012 0.000 1.024 202 V HN 0.408 nan 8.190 nan 0.000 0.473 203 T N 3.331 117.852 114.554 -0.055 0.000 2.906 203 T HA 0.516 4.854 4.350 -0.020 0.000 0.302 203 T C -0.816 173.788 174.700 -0.160 0.000 1.002 203 T CA -0.130 61.888 62.100 -0.137 0.000 0.988 203 T CB 1.162 69.947 68.868 -0.138 0.000 0.972 203 T HN 1.056 nan 8.240 nan 0.000 0.447 204 E N 2.114 122.191 120.200 -0.206 0.000 2.221 204 E HA 0.648 4.986 4.350 -0.020 0.000 0.268 204 E C -1.532 174.893 176.600 -0.291 0.000 0.933 204 E CA -0.911 55.420 56.400 -0.115 0.000 0.809 204 E CB 0.777 30.462 29.700 -0.025 0.000 1.190 204 E HN 0.389 nan 8.360 nan 0.000 0.406 205 F N 1.737 121.678 119.950 -0.016 0.000 2.411 205 F HA 0.498 5.013 4.527 -0.020 0.000 0.352 205 F C 1.042 176.852 175.800 0.018 0.000 1.123 205 F CA -0.481 57.515 58.000 -0.006 0.000 1.044 205 F CB 1.857 40.834 39.000 -0.038 0.000 1.135 205 F HN 0.544 nan 8.300 nan 0.000 0.461 206 G N 2.502 111.393 108.800 0.153 0.000 2.491 206 G HA2 0.079 4.027 3.960 -0.020 0.000 0.238 206 G HA3 0.079 4.027 3.960 -0.020 0.000 0.238 206 G C 0.434 175.452 174.900 0.195 0.000 1.277 206 G CA -0.503 44.669 45.100 0.120 0.000 0.851 206 G HN 0.853 nan 8.290 nan 0.000 0.573 207 N N -0.106 118.686 118.700 0.154 0.000 2.678 207 N HA -0.227 4.501 4.740 -0.020 0.000 0.249 207 N C 1.570 177.352 175.510 0.454 0.000 1.119 207 N CA 1.312 54.503 53.050 0.235 0.000 0.718 207 N CB -0.812 37.743 38.487 0.113 0.000 1.060 207 N HN 0.970 nan 8.380 nan 0.000 0.552 208 K N -0.571 119.981 120.400 0.253 0.000 2.281 208 K HA -0.163 4.145 4.320 -0.020 0.000 0.203 208 K C 0.686 177.232 176.600 -0.089 0.000 1.046 208 K CA 1.350 57.650 56.287 0.022 0.000 0.938 208 K CB -0.225 32.107 32.500 -0.280 0.000 0.737 208 K HN 0.481 nan 8.250 nan 0.000 0.458 209 Y N -0.659 119.818 120.300 0.294 0.000 2.636 209 Y HA 0.221 4.759 4.550 -0.020 0.000 0.260 209 Y C -0.072 176.059 175.900 0.385 0.000 1.177 209 Y CA -1.283 56.975 58.100 0.263 0.000 1.209 209 Y CB 0.459 39.060 38.460 0.235 0.000 1.166 209 Y HN 0.153 nan 8.280 nan 0.000 0.531 210 W N 2.575 124.080 121.300 0.341 0.000 2.471 210 W HA 0.463 5.111 4.660 -0.020 0.000 0.318 210 W C -1.620 175.114 176.519 0.358 0.000 1.034 210 W CA -1.111 56.406 57.345 0.287 0.000 1.224 210 W CB 1.118 30.696 29.460 0.197 0.000 1.335 210 W HN -0.202 nan 8.180 nan 0.000 0.452 211 L N 6.631 127.794 121.223 -0.100 0.000 2.367 211 L HA 0.128 4.457 4.340 -0.020 0.000 0.275 211 L C 0.464 177.296 176.870 -0.062 0.000 1.129 211 L CA -0.322 54.532 54.840 0.023 0.000 0.839 211 L CB 0.963 43.013 42.059 -0.014 0.000 1.133 211 L HN 0.345 nan 8.230 nan 0.000 0.453 212 M N 4.655 124.359 119.600 0.173 0.000 2.974 212 M HA 0.261 4.729 4.480 -0.020 0.000 0.301 212 M C -0.993 175.342 176.300 0.060 0.000 1.409 212 M CA 0.078 55.442 55.300 0.106 0.000 1.515 212 M CB -0.283 32.388 32.600 0.118 0.000 1.163 212 M HN 0.220 nan 8.290 nan 0.000 0.520 213 L N 2.427 123.655 121.223 0.009 0.000 2.341 213 L HA 0.576 4.904 4.340 -0.020 0.000 0.267 213 L C 0.168 177.058 176.870 0.032 0.000 1.009 213 L CA -0.599 54.252 54.840 0.018 0.000 0.819 213 L CB 1.969 44.030 42.059 0.003 0.000 1.323 213 L HN 0.656 nan 8.230 nan 0.000 0.425 214 N N -0.055 118.665 118.700 0.033 0.000 2.458 214 N HA 0.187 4.915 4.740 -0.020 0.000 0.271 214 N C 0.075 175.613 175.510 0.047 0.000 1.210 214 N CA -0.544 52.530 53.050 0.040 0.000 0.978 214 N CB 1.385 39.890 38.487 0.029 0.000 1.206 214 N HN 0.560 nan 8.380 nan 0.000 0.536 215 E N 0.841 121.072 120.200 0.051 0.000 2.086 215 E HA -0.272 4.066 4.350 -0.020 0.000 0.205 215 E C 1.458 178.086 176.600 0.047 0.000 1.027 215 E CA 1.544 57.977 56.400 0.055 0.000 0.830 215 E CB -0.099 29.630 29.700 0.048 0.000 0.751 215 E HN 0.497 nan 8.360 nan 0.000 0.456 216 K N 0.793 121.214 120.400 0.035 0.000 1.988 216 K HA -0.232 4.077 4.320 -0.020 0.000 0.221 216 K C 2.120 178.734 176.600 0.024 0.000 1.053 216 K CA 2.109 58.412 56.287 0.027 0.000 0.959 216 K CB -0.540 31.971 32.500 0.019 0.000 0.728 216 K HN 0.480 nan 8.250 nan 0.000 0.447 217 E N 0.342 120.553 120.200 0.019 0.000 2.153 217 E HA -0.148 4.190 4.350 -0.020 0.000 0.194 217 E C 1.994 178.600 176.600 0.010 0.000 0.988 217 E CA 1.128 57.532 56.400 0.007 0.000 0.811 217 E CB -0.259 29.442 29.700 0.001 0.000 0.746 217 E HN 0.270 nan 8.360 nan 0.000 0.466 218 A N 1.811 124.658 122.820 0.045 0.000 1.902 218 A HA -0.237 4.071 4.320 -0.020 0.000 0.217 218 A C 2.189 179.846 177.584 0.121 0.000 1.181 218 A CA 1.635 53.737 52.037 0.109 0.000 0.623 218 A CB -0.517 18.559 19.000 0.127 0.000 0.818 218 A HN 0.255 nan 8.150 nan 0.000 0.443 219 Q N -0.991 118.858 119.800 0.082 0.000 2.224 219 Q HA -0.200 4.128 4.340 -0.020 0.000 0.203 219 Q C 2.235 178.262 176.000 0.044 0.000 0.970 219 Q CA 1.402 57.250 55.803 0.075 0.000 0.865 219 Q CB -0.135 28.636 28.738 0.055 0.000 0.922 219 Q HN 0.856 nan 8.270 nan 0.000 0.445 220 Q N 0.525 120.334 119.800 0.016 0.000 2.230 220 Q HA -0.105 4.224 4.340 -0.020 0.000 0.202 220 Q C 1.829 177.801 176.000 -0.047 0.000 0.963 220 Q CA 1.470 57.267 55.803 -0.009 0.000 0.866 220 Q CB 0.355 29.085 28.738 -0.014 0.000 0.931 220 Q HN 0.384 nan 8.270 nan 0.000 0.452 221 V N -2.020 117.825 119.914 -0.115 0.000 3.621 221 V HA 0.256 4.364 4.120 -0.020 0.000 0.263 221 V C -0.344 175.505 176.094 -0.409 0.000 1.272 221 V CA -0.259 61.874 62.300 -0.279 0.000 1.080 221 V CB 0.038 31.605 31.823 -0.426 0.000 0.816 221 V HN 0.116 nan 8.190 nan 0.000 0.451 222 Y N -0.203 120.112 120.300 0.025 0.000 2.509 222 Y HA 0.631 5.169 4.550 -0.020 0.000 0.341 222 Y C 1.761 177.682 175.900 0.035 0.000 1.038 222 Y CA -0.083 58.035 58.100 0.029 0.000 1.089 222 Y CB 2.087 40.555 38.460 0.013 0.000 1.241 222 Y HN -0.150 nan 8.280 nan 0.000 0.468 223 S N 0.535 116.378 115.700 0.238 0.000 2.368 223 S HA 0.171 4.629 4.470 -0.020 0.000 0.225 223 S C 0.588 175.260 174.600 0.120 0.000 1.030 223 S CA 1.357 59.640 58.200 0.140 0.000 0.999 223 S CB -0.207 63.064 63.200 0.117 0.000 0.844 223 S HN 1.003 nan 8.310 nan 0.000 0.459 224 G N -0.754 108.124 108.800 0.130 0.000 2.441 224 G HA2 0.327 4.275 3.960 -0.020 0.000 0.294 224 G HA3 0.327 4.275 3.960 -0.020 0.000 0.294 224 G C -0.194 174.741 174.900 0.059 0.000 1.393 224 G CA -0.673 44.480 45.100 0.089 0.000 0.796 224 G HN -0.056 nan 8.290 nan 0.000 0.494 225 K N -0.148 120.280 120.400 0.046 0.000 2.107 225 K HA -0.163 4.145 4.320 -0.020 0.000 0.211 225 K C 1.858 178.466 176.600 0.014 0.000 1.049 225 K CA 1.873 58.179 56.287 0.032 0.000 0.927 225 K CB 0.009 32.541 32.500 0.052 0.000 0.714 225 K HN 0.581 nan 8.250 nan 0.000 0.452 226 E N 0.013 120.230 120.200 0.027 0.000 2.274 226 E HA -0.086 4.252 4.350 -0.020 0.000 0.194 226 E C 1.900 178.517 176.600 0.028 0.000 0.996 226 E CA 0.678 57.097 56.400 0.031 0.000 0.840 226 E CB 0.051 29.773 29.700 0.037 0.000 0.772 226 E HN 0.319 nan 8.360 nan 0.000 0.491 227 A N 1.536 124.368 122.820 0.020 0.000 1.970 227 A HA -0.099 4.209 4.320 -0.020 0.000 0.216 227 A C 2.155 179.689 177.584 -0.083 0.000 1.170 227 A CA 0.908 52.975 52.037 0.050 0.000 0.645 227 A CB -0.276 18.809 19.000 0.142 0.000 0.816 227 A HN 0.053 nan 8.150 nan 0.000 0.447 228 R N -0.020 120.261 120.500 -0.365 0.000 2.073 228 R HA -0.111 4.217 4.340 -0.020 0.000 0.229 228 R C 2.257 178.393 176.300 -0.273 0.000 1.120 228 R CA 2.073 57.651 56.100 -0.869 0.000 0.967 228 R CB -0.432 29.295 30.300 -0.954 0.000 0.862 228 R HN 0.581 nan 8.270 nan 0.000 0.436 229 T N -2.101 112.438 114.554 -0.026 0.000 3.055 229 T HA -0.026 4.312 4.350 -0.020 0.000 0.265 229 T C 1.595 176.364 174.700 0.115 0.000 1.111 229 T CA 0.881 63.055 62.100 0.124 0.000 1.118 229 T CB 0.105 69.050 68.868 0.128 0.000 0.909 229 T HN 0.372 nan 8.240 nan 0.000 0.501 230 E N 1.641 121.909 120.200 0.115 0.000 2.076 230 E HA -0.167 4.172 4.350 -0.020 0.000 0.190 230 E C 2.223 179.031 176.600 0.347 0.000 0.979 230 E CA 1.277 57.810 56.400 0.221 0.000 0.807 230 E CB -0.021 29.804 29.700 0.209 0.000 0.761 230 E HN 0.902 nan 8.360 nan 0.000 0.454 231 E N 0.568 120.928 120.200 0.268 0.000 2.152 231 E HA -0.216 4.122 4.350 -0.020 0.000 0.192 231 E C 2.278 179.036 176.600 0.264 0.000 0.983 231 E CA 1.058 57.653 56.400 0.325 0.000 0.818 231 E CB -0.481 29.404 29.700 0.310 0.000 0.758 231 E HN 0.256 nan 8.360 nan 0.000 0.467 232 M N 1.408 121.126 119.600 0.197 0.000 2.108 232 M HA -0.208 4.260 4.480 -0.020 0.000 0.261 232 M C 2.253 178.565 176.300 0.020 0.000 1.066 232 M CA 2.365 57.764 55.300 0.166 0.000 1.107 232 M CB -0.049 32.716 32.600 0.275 0.000 1.356 232 M HN 0.089 nan 8.290 nan 0.000 0.406 233 K N -0.426 119.997 120.400 0.039 0.000 2.097 233 K HA -0.168 4.140 4.320 -0.020 0.000 0.205 233 K C 1.244 177.732 176.600 -0.187 0.000 1.050 233 K CA 1.948 58.166 56.287 -0.114 0.000 0.938 233 K CB -0.921 31.470 32.500 -0.181 0.000 0.718 233 K HN 0.597 nan 8.250 nan 0.000 0.442 234 W N 0.579 121.930 121.300 0.085 0.000 2.770 234 W HA 0.236 4.884 4.660 -0.020 0.000 0.256 234 W C 2.184 178.794 176.519 0.152 0.000 1.291 234 W CA 0.119 57.574 57.345 0.183 0.000 1.396 234 W CB 0.136 29.758 29.460 0.269 0.000 1.114 234 W HN 0.036 nan 8.180 nan 0.000 0.637 235 R N 0.297 120.888 120.500 0.151 0.000 2.075 235 R HA -0.156 4.172 4.340 -0.020 0.000 0.232 235 R C 2.373 178.510 176.300 -0.272 0.000 1.126 235 R CA 1.446 57.525 56.100 -0.036 0.000 0.963 235 R CB -0.497 29.715 30.300 -0.147 0.000 0.858 235 R HN 0.060 nan 8.270 nan 0.000 0.435 236 Q N -0.662 118.792 119.800 -0.576 0.000 2.119 236 Q HA -0.209 4.119 4.340 -0.020 0.000 0.201 236 Q C 1.712 177.719 176.000 0.013 0.000 0.972 236 Q CA 1.559 57.119 55.803 -0.404 0.000 0.847 236 Q CB -0.173 28.381 28.738 -0.307 0.000 0.903 236 Q HN 0.458 nan 8.270 nan 0.000 0.433 237 W N 1.047 122.282 121.300 -0.108 0.000 2.355 237 W HA -0.154 4.494 4.660 -0.019 0.000 0.309 237 W C 2.200 178.778 176.519 0.097 0.000 1.206 237 W CA 2.491 59.838 57.345 0.003 0.000 1.284 237 W CB -0.570 28.847 29.460 -0.072 0.000 1.145 237 W HN 0.196 nan 8.180 nan 0.000 0.502 238 A N 1.082 124.028 122.820 0.211 0.000 1.884 238 A HA -0.322 3.986 4.320 -0.020 0.000 0.219 238 A C 1.485 178.962 177.584 -0.178 0.000 1.197 238 A CA 2.715 54.729 52.037 -0.039 0.000 0.637 238 A CB -1.316 17.745 19.000 0.103 0.000 0.827 238 A HN 0.529 nan 8.150 nan 0.000 0.450 239 D N -1.963 118.419 120.400 -0.030 0.000 2.367 239 D HA 0.036 4.664 4.640 -0.020 0.000 0.207 239 D C 0.773 177.001 176.300 -0.121 0.000 1.034 239 D CA 0.682 54.678 54.000 -0.006 0.000 0.861 239 D CB -0.127 40.824 40.800 0.252 0.000 0.943 239 D HN 0.316 nan 8.370 nan 0.000 0.515 240 D N -1.054 119.288 120.400 -0.097 0.000 2.355 240 D HA 0.021 4.649 4.640 -0.020 0.000 0.206 240 D C 0.901 177.127 176.300 -0.124 0.000 1.010 240 D CA 0.366 54.332 54.000 -0.056 0.000 0.875 240 D CB 0.206 41.082 40.800 0.126 0.000 0.966 240 D HN 0.390 nan 8.370 nan 0.000 0.512 241 W N 0.301 121.308 121.300 -0.489 0.000 3.298 241 W HA 0.140 4.788 4.660 -0.019 0.000 0.239 241 W C 1.484 177.637 176.519 -0.611 0.000 1.082 241 W CA -0.161 56.889 57.345 -0.491 0.000 1.711 241 W CB -0.172 28.967 29.460 -0.535 0.000 0.944 241 W HN -0.233 nan 8.180 nan 0.000 0.712 242 L N 1.812 122.406 121.223 -1.048 0.000 1.994 242 L HA -0.225 4.103 4.340 -0.020 0.000 0.208 242 L C 2.660 179.118 176.870 -0.686 0.000 1.071 242 L CA 2.201 56.452 54.840 -0.982 0.000 0.745 242 L CB -1.001 40.541 42.059 -0.861 0.000 0.892 242 L HN -0.007 nan 8.230 nan 0.000 0.431 243 V N -2.363 117.211 119.914 -0.566 0.000 2.469 243 V HA -0.305 3.803 4.120 -0.020 0.000 0.251 243 V C 2.339 178.213 176.094 -0.367 0.000 1.064 243 V CA 1.736 63.780 62.300 -0.427 0.000 1.066 243 V CB -1.182 30.420 31.823 -0.368 0.000 0.667 243 V HN 0.483 nan 8.190 nan 0.000 0.461 244 H N 0.450 119.233 119.070 -0.479 0.000 2.543 244 H HA 0.109 4.653 4.556 -0.020 0.000 0.286 244 H C 1.901 176.890 175.328 -0.565 0.000 1.037 244 H CA 1.586 57.280 56.048 -0.590 0.000 1.250 244 H CB -0.318 28.966 29.762 -0.796 0.000 1.373 244 H HN 0.482 nan 8.280 nan 0.000 0.580 245 L N -0.590 120.345 121.223 -0.479 0.000 2.554 245 L HA 0.003 4.331 4.340 -0.020 0.000 0.225 245 L C 1.679 178.401 176.870 -0.247 0.000 1.104 245 L CA -0.156 54.443 54.840 -0.402 0.000 0.866 245 L CB 0.173 41.937 42.059 -0.492 0.000 1.047 245 L HN 0.100 nan 8.230 nan 0.000 0.468 246 I N -0.046 120.393 120.570 -0.219 0.000 2.094 246 I HA -0.202 3.956 4.170 -0.020 0.000 0.234 246 I C 2.574 178.625 176.117 -0.111 0.000 1.063 246 I CA 1.310 62.517 61.300 -0.155 0.000 1.328 246 I CB -1.251 36.657 38.000 -0.154 0.000 1.058 246 I HN 0.131 nan 8.210 nan 0.000 0.400 247 S N 2.011 117.686 115.700 -0.042 0.000 2.365 247 S HA -0.110 4.348 4.470 -0.020 0.000 0.221 247 S C -0.255 174.417 174.600 0.120 0.000 1.037 247 S CA 1.908 60.177 58.200 0.115 0.000 1.060 247 S CB -1.711 61.614 63.200 0.208 0.000 0.974 247 S HN 0.351 nan 8.310 nan 0.000 0.427 248 P HA -0.135 nan 4.420 nan 0.000 0.217 248 P C 0.881 178.181 177.300 -0.000 0.000 1.148 248 P CA 1.196 64.309 63.100 0.022 0.000 0.834 248 P CB -0.177 31.504 31.700 -0.033 0.000 0.783 249 N N -0.512 118.157 118.700 -0.053 0.000 2.290 249 N HA -0.042 4.687 4.740 -0.020 0.000 0.179 249 N C 1.607 177.070 175.510 -0.077 0.000 1.016 249 N CA 1.317 54.321 53.050 -0.077 0.000 0.871 249 N CB -0.020 38.398 38.487 -0.116 0.000 0.987 249 N HN 0.115 nan 8.380 nan 0.000 0.431 250 V N -2.320 117.506 119.914 -0.147 0.000 3.541 250 V HA 0.116 4.224 4.120 -0.020 0.000 0.267 250 V C 0.595 176.502 176.094 -0.311 0.000 1.213 250 V CA 0.778 62.922 62.300 -0.259 0.000 1.149 250 V CB -0.709 30.870 31.823 -0.405 0.000 0.822 250 V HN 0.082 nan 8.190 nan 0.000 0.462 251 Y N 0.678 121.024 120.300 0.076 0.000 2.588 251 Y HA 0.375 4.913 4.550 -0.020 0.000 0.247 251 Y C 2.165 178.172 175.900 0.179 0.000 1.157 251 Y CA -0.431 57.755 58.100 0.145 0.000 1.215 251 Y CB 0.057 38.597 38.460 0.134 0.000 1.245 251 Y HN 0.285 nan 8.280 nan 0.000 0.534 252 R N -0.211 120.413 120.500 0.206 0.000 2.159 252 R HA -0.057 4.271 4.340 -0.020 0.000 0.237 252 R C 0.193 176.658 176.300 0.275 0.000 1.131 252 R CA 1.586 57.778 56.100 0.153 0.000 0.982 252 R CB -0.194 30.141 30.300 0.058 0.000 0.868 252 R HN 0.022 nan 8.270 nan 0.000 0.453 253 T N -0.177 114.559 114.554 0.305 0.000 2.900 253 T HA 0.323 4.661 4.350 -0.020 0.000 0.295 253 T C -2.301 172.464 174.700 0.109 0.000 1.044 253 T CA -2.531 59.727 62.100 0.263 0.000 0.995 253 T CB 2.011 70.949 68.868 0.116 0.000 1.072 253 T HN -0.093 nan 8.240 nan 0.000 0.473 254 P HA -0.090 nan 4.420 nan 0.000 0.216 254 P C 1.450 178.681 177.300 -0.114 0.000 1.150 254 P CA 1.427 64.293 63.100 -0.390 0.000 0.843 254 P CB 0.025 31.446 31.700 -0.465 0.000 0.787 255 T N -0.208 114.314 114.554 -0.053 0.000 2.777 255 T HA -0.128 4.210 4.350 -0.020 0.000 0.266 255 T C 1.803 176.514 174.700 0.017 0.000 1.040 255 T CA 1.400 63.493 62.100 -0.011 0.000 1.141 255 T CB -0.506 68.360 68.868 -0.003 0.000 0.868 255 T HN 0.274 nan 8.240 nan 0.000 0.444 256 E N 0.489 120.712 120.200 0.038 0.000 2.106 256 E HA -0.037 4.301 4.350 -0.020 0.000 0.192 256 E C 2.445 179.101 176.600 0.094 0.000 0.984 256 E CA 0.856 57.283 56.400 0.046 0.000 0.806 256 E CB -0.156 29.573 29.700 0.049 0.000 0.750 256 E HN 0.448 nan 8.360 nan 0.000 0.458 257 A N 0.914 123.847 122.820 0.188 0.000 1.883 257 A HA -0.188 4.120 4.320 -0.020 0.000 0.217 257 A C 2.145 179.899 177.584 0.284 0.000 1.186 257 A CA 1.141 53.411 52.037 0.387 0.000 0.624 257 A CB -0.648 18.573 19.000 0.369 0.000 0.822 257 A HN 0.164 nan 8.150 nan 0.000 0.444 258 L N -0.897 120.394 121.223 0.114 0.000 2.046 258 L HA -0.184 4.144 4.340 -0.020 0.000 0.208 258 L C 3.088 179.987 176.870 0.048 0.000 1.077 258 L CA 1.034 55.895 54.840 0.034 0.000 0.747 258 L CB -0.501 41.542 42.059 -0.026 0.000 0.896 258 L HN 0.443 nan 8.230 nan 0.000 0.432 259 A N -0.876 121.972 122.820 0.047 0.000 1.933 259 A HA -0.176 4.132 4.320 -0.020 0.000 0.218 259 A C 2.503 180.128 177.584 0.068 0.000 1.175 259 A CA 1.985 54.041 52.037 0.030 0.000 0.628 259 A CB -0.507 18.493 19.000 -0.000 0.000 0.814 259 A HN 0.362 nan 8.150 nan 0.000 0.444 260 S N -1.219 114.531 115.700 0.084 0.000 2.355 260 S HA -0.075 4.383 4.470 -0.020 0.000 0.222 260 S C 1.584 176.244 174.600 0.100 0.000 1.031 260 S CA 1.335 59.579 58.200 0.074 0.000 0.993 260 S CB -0.466 62.643 63.200 -0.152 0.000 0.859 260 S HN 0.556 nan 8.310 nan 0.000 0.453 261 F N 1.571 121.571 119.950 0.085 0.000 2.407 261 F HA -0.025 4.493 4.527 -0.015 0.000 0.299 261 F C 2.039 177.778 175.800 -0.102 0.000 1.097 261 F CA 0.768 58.765 58.000 -0.005 0.000 1.422 261 F CB -0.162 38.813 39.000 -0.041 0.000 1.067 261 F HN 0.176 nan 8.300 nan 0.000 0.539 262 D N -1.045 119.397 120.400 0.071 0.000 2.097 262 D HA -0.280 4.348 4.640 -0.020 0.000 0.197 262 D C 2.117 178.437 176.300 0.033 0.000 0.984 262 D CA 1.271 55.273 54.000 0.003 0.000 0.826 262 D CB -0.278 40.523 40.800 0.003 0.000 0.973 262 D HN 0.333 nan 8.370 nan 0.000 0.460 263 Y N 0.697 120.951 120.300 -0.078 0.000 2.242 263 Y HA -0.035 4.503 4.550 -0.020 0.000 0.291 263 Y C 1.820 177.665 175.900 -0.093 0.000 1.137 263 Y CA 1.181 59.232 58.100 -0.081 0.000 1.181 263 Y CB -0.423 37.981 38.460 -0.092 0.000 0.989 263 Y HN 0.066 nan 8.280 nan 0.000 0.527 264 I N -0.973 119.379 120.570 -0.363 0.000 2.202 264 I HA -0.262 3.896 4.170 -0.020 0.000 0.242 264 I C 2.213 178.200 176.117 -0.216 0.000 1.091 264 I CA 1.238 62.256 61.300 -0.469 0.000 1.368 264 I CB -0.324 37.311 38.000 -0.610 0.000 1.058 264 I HN 0.091 nan 8.210 nan 0.000 0.410 265 V N 0.412 120.179 119.914 -0.245 0.000 2.427 265 V HA -0.235 3.873 4.120 -0.020 0.000 0.248 265 V C 2.524 178.606 176.094 -0.020 0.000 1.051 265 V CA 1.638 63.784 62.300 -0.258 0.000 1.048 265 V CB -0.651 30.925 31.823 -0.412 0.000 0.666 265 V HN 0.308 nan 8.190 nan 0.000 0.456 266 R N 0.020 120.503 120.500 -0.029 0.000 2.066 266 R HA -0.114 4.214 4.340 -0.020 0.000 0.232 266 R C 2.303 178.623 176.300 0.033 0.000 1.131 266 R CA 1.283 57.397 56.100 0.023 0.000 0.955 266 R CB -0.344 29.982 30.300 0.044 0.000 0.851 266 R HN 0.388 nan 8.270 nan 0.000 0.432 267 E N -0.600 119.589 120.200 -0.019 0.000 2.158 267 E HA 0.067 4.405 4.350 -0.020 0.000 0.191 267 E C 0.820 177.420 176.600 -0.000 0.000 0.982 267 E CA 1.009 57.385 56.400 -0.039 0.000 0.823 267 E CB -0.160 29.413 29.700 -0.210 0.000 0.766 267 E HN 0.358 nan 8.360 nan 0.000 0.468 268 G N -0.230 108.602 108.800 0.054 0.000 2.543 268 G HA2 0.269 4.217 3.960 -0.020 0.000 0.267 268 G HA3 0.269 4.217 3.960 -0.020 0.000 0.267 268 G C -0.853 174.146 174.900 0.166 0.000 1.406 268 G CA -0.574 44.600 45.100 0.125 0.000 1.048 268 G HN 0.057 nan 8.290 nan 0.000 0.548 269 K N -0.243 120.188 120.400 0.052 0.000 2.404 269 K HA 0.537 4.845 4.320 -0.020 0.000 0.257 269 K C -1.691 174.819 176.600 -0.149 0.000 1.026 269 K CA -0.396 55.896 56.287 0.008 0.000 0.951 269 K CB 0.215 32.700 32.500 -0.025 0.000 1.203 269 K HN 0.205 nan 8.250 nan 0.000 0.446 270 F N 1.169 121.140 119.950 0.035 0.000 2.588 270 F HA 0.431 4.947 4.527 -0.019 0.000 0.310 270 F C 0.800 176.623 175.800 0.038 0.000 1.082 270 F CA -0.877 57.147 58.000 0.039 0.000 0.929 270 F CB 2.052 41.076 39.000 0.039 0.000 1.254 270 F HN 0.539 nan 8.300 nan 0.000 0.455 271 G N 0.564 109.502 108.800 0.230 0.000 2.491 271 G HA2 0.379 4.327 3.960 -0.020 0.000 0.242 271 G HA3 0.379 4.327 3.960 -0.020 0.000 0.242 271 G C 0.852 175.837 174.900 0.142 0.000 1.266 271 G CA 0.016 45.203 45.100 0.145 0.000 0.844 271 G HN 1.005 nan 8.290 nan 0.000 0.571 272 A N 1.789 124.668 122.820 0.099 0.000 1.997 272 A HA -0.119 4.189 4.320 -0.020 0.000 0.221 272 A C 2.477 180.105 177.584 0.073 0.000 1.172 272 A CA 2.319 54.403 52.037 0.079 0.000 0.645 272 A CB -0.587 18.449 19.000 0.059 0.000 0.813 272 A HN 1.172 nan 8.150 nan 0.000 0.454 273 V N 0.822 120.781 119.914 0.076 0.000 2.273 273 V HA -0.196 3.912 4.120 -0.020 0.000 0.242 273 V C 2.380 178.521 176.094 0.078 0.000 1.035 273 V CA 2.352 64.692 62.300 0.067 0.000 1.013 273 V CB -0.629 31.229 31.823 0.058 0.000 0.652 273 V HN 0.845 nan 8.190 nan 0.000 0.452 274 E N 0.053 120.320 120.200 0.111 0.000 2.338 274 E HA -0.048 4.290 4.350 -0.020 0.000 0.197 274 E C 2.038 178.709 176.600 0.117 0.000 1.007 274 E CA 1.276 57.761 56.400 0.142 0.000 0.849 274 E CB -0.678 29.149 29.700 0.212 0.000 0.774 274 E HN 0.612 nan 8.360 nan 0.000 0.506 275 G N 1.666 110.519 108.800 0.089 0.000 2.414 275 G HA2 -0.192 3.756 3.960 -0.020 0.000 0.215 275 G HA3 -0.192 3.756 3.960 -0.020 0.000 0.215 275 G C 1.785 176.636 174.900 -0.082 0.000 1.188 275 G CA 1.024 46.079 45.100 -0.075 0.000 0.783 275 G HN 0.422 nan 8.290 nan 0.000 0.537 276 A N 0.077 122.906 122.820 0.016 0.000 1.908 276 A HA 0.051 4.359 4.320 -0.020 0.000 0.218 276 A C 2.616 180.266 177.584 0.109 0.000 1.181 276 A CA 1.966 54.050 52.037 0.079 0.000 0.627 276 A CB -0.669 18.388 19.000 0.095 0.000 0.818 276 A HN 0.262 nan 8.150 nan 0.000 0.445 277 V N -0.192 119.757 119.914 0.058 0.000 2.223 277 V HA -0.240 3.869 4.120 -0.020 0.000 0.244 277 V C 3.080 179.164 176.094 -0.017 0.000 1.045 277 V CA 2.020 64.347 62.300 0.045 0.000 1.000 277 V CB -1.389 30.456 31.823 0.036 0.000 0.635 277 V HN 0.612 nan 8.190 nan 0.000 0.445 278 A N -0.564 122.220 122.820 -0.060 0.000 1.986 278 A HA -0.284 4.024 4.320 -0.020 0.000 0.220 278 A C 2.318 179.734 177.584 -0.281 0.000 1.171 278 A CA 2.105 54.057 52.037 -0.142 0.000 0.640 278 A CB -0.549 18.386 19.000 -0.108 0.000 0.811 278 A HN 0.395 nan 8.150 nan 0.000 0.451 279 K N -1.135 119.142 120.400 -0.204 0.000 2.032 279 K HA -0.166 4.142 4.320 -0.020 0.000 0.209 279 K C 1.686 177.980 176.600 -0.510 0.000 1.048 279 K CA 1.989 58.099 56.287 -0.295 0.000 0.927 279 K CB -0.360 31.913 32.500 -0.378 0.000 0.712 279 K HN 0.639 nan 8.250 nan 0.000 0.441 280 Y N -0.683 119.520 120.300 -0.161 0.000 2.343 280 Y HA 0.071 4.617 4.550 -0.006 0.000 0.294 280 Y C 2.395 178.165 175.900 -0.216 0.000 1.122 280 Y CA 0.455 58.462 58.100 -0.155 0.000 1.173 280 Y CB -0.136 38.265 38.460 -0.097 0.000 1.077 280 Y HN -0.112 nan 8.280 nan 0.000 0.542 281 M N -0.434 119.117 119.600 -0.082 0.000 2.099 281 M HA -0.072 4.396 4.480 -0.020 0.000 0.262 281 M C 2.366 178.474 176.300 -0.320 0.000 1.067 281 M CA 1.661 56.876 55.300 -0.142 0.000 1.124 281 M CB -1.475 31.070 32.600 -0.093 0.000 1.353 281 M HN 0.426 nan 8.290 nan 0.000 0.410 282 G N -0.213 108.226 108.800 -0.601 0.000 2.422 282 G HA2 -0.023 3.925 3.960 -0.020 0.000 0.218 282 G HA3 -0.023 3.925 3.960 -0.020 0.000 0.218 282 G C 1.653 175.772 174.900 -1.302 0.000 1.140 282 G CA 1.020 45.441 45.100 -1.132 0.000 0.775 282 G HN 0.529 nan 8.290 nan 0.000 0.545 283 A N 1.183 123.395 122.820 -1.013 0.000 1.902 283 A HA 0.291 4.599 4.320 -0.020 0.000 0.217 283 A C 2.800 180.273 177.584 -0.185 0.000 1.181 283 A CA 2.183 53.985 52.037 -0.391 0.000 0.623 283 A CB -0.747 18.150 19.000 -0.172 0.000 0.818 283 A HN 0.688 nan 8.150 nan 0.000 0.443 284 A N -0.023 122.690 122.820 -0.179 0.000 1.858 284 A HA 0.171 4.479 4.320 -0.020 0.000 0.216 284 A C 2.562 180.124 177.584 -0.038 0.000 1.190 284 A CA 2.229 54.233 52.037 -0.056 0.000 0.617 284 A CB -1.248 17.719 19.000 -0.055 0.000 0.827 284 A HN 1.103 nan 8.150 nan 0.000 0.443 285 A N -1.000 121.740 122.820 -0.133 0.000 1.892 285 A HA -0.204 4.104 4.320 -0.020 0.000 0.218 285 A C 2.157 179.656 177.584 -0.140 0.000 1.188 285 A CA 2.359 54.325 52.037 -0.119 0.000 0.631 285 A CB -0.533 18.382 19.000 -0.141 0.000 0.822 285 A HN 0.422 nan 8.150 nan 0.000 0.447 286 M N -2.011 117.437 119.600 -0.253 0.000 2.229 286 M HA -0.056 4.412 4.480 -0.020 0.000 0.264 286 M C 2.056 178.186 176.300 -0.284 0.000 1.063 286 M CA 1.094 56.141 55.300 -0.422 0.000 1.114 286 M CB -1.506 30.516 32.600 -0.964 0.000 1.387 286 M HN 0.685 nan 8.290 nan 0.000 0.420 287 Y N 0.696 120.873 120.300 -0.204 0.000 2.200 287 Y HA -0.183 4.355 4.550 -0.019 0.000 0.290 287 Y C 1.958 177.842 175.900 -0.026 0.000 1.137 287 Y CA 1.617 59.698 58.100 -0.031 0.000 1.163 287 Y CB -0.134 38.331 38.460 0.008 0.000 0.988 287 Y HN 0.104 nan 8.280 nan 0.000 0.518 288 L N -0.342 120.820 121.223 -0.100 0.000 2.023 288 L HA -0.150 4.178 4.340 -0.020 0.000 0.205 288 L C 2.424 179.207 176.870 -0.145 0.000 1.073 288 L CA 1.220 55.964 54.840 -0.159 0.000 0.745 288 L CB -0.587 41.456 42.059 -0.026 0.000 0.900 288 L HN 0.198 nan 8.230 nan 0.000 0.435 289 I N 0.186 120.694 120.570 -0.104 0.000 2.315 289 I HA -0.337 3.821 4.170 -0.020 0.000 0.251 289 I C 2.644 178.717 176.117 -0.072 0.000 1.125 289 I CA 1.753 63.005 61.300 -0.080 0.000 1.392 289 I CB -0.239 37.716 38.000 -0.076 0.000 1.065 289 I HN 0.384 nan 8.210 nan 0.000 0.424 290 S N -0.102 115.544 115.700 -0.090 0.000 2.489 290 S HA -0.048 4.410 4.470 -0.020 0.000 0.228 290 S C 1.875 176.434 174.600 -0.069 0.000 0.995 290 S CA 0.277 58.454 58.200 -0.038 0.000 0.934 290 S CB -0.126 63.098 63.200 0.039 0.000 0.771 290 S HN 0.283 nan 8.310 nan 0.000 0.522 291 K N 1.440 121.754 120.400 -0.143 0.000 2.148 291 K HA 0.089 4.397 4.320 -0.020 0.000 0.204 291 K C 2.066 178.623 176.600 -0.072 0.000 1.050 291 K CA 0.964 57.165 56.287 -0.144 0.000 0.942 291 K CB -0.207 32.170 32.500 -0.206 0.000 0.724 291 K HN 0.368 nan 8.250 nan 0.000 0.446 292 R N 0.267 120.733 120.500 -0.056 0.000 2.140 292 R HA 0.184 4.512 4.340 -0.020 0.000 0.213 292 R C 2.345 178.642 176.300 -0.004 0.000 1.059 292 R CA 0.245 56.326 56.100 -0.032 0.000 1.000 292 R CB -0.218 30.060 30.300 -0.035 0.000 0.910 292 R HN 0.039 nan 8.270 nan 0.000 0.455 293 L N 0.956 122.190 121.223 0.019 0.000 2.083 293 L HA -0.189 4.139 4.340 -0.020 0.000 0.209 293 L C 2.407 179.358 176.870 0.135 0.000 1.083 293 L CA 1.515 56.417 54.840 0.103 0.000 0.752 293 L CB -0.437 41.676 42.059 0.090 0.000 0.899 293 L HN 0.220 nan 8.230 nan 0.000 0.433 294 K N 0.034 120.466 120.400 0.055 0.000 2.097 294 K HA -0.201 4.107 4.320 -0.020 0.000 0.206 294 K C 2.343 178.983 176.600 0.066 0.000 1.049 294 K CA 1.759 58.076 56.287 0.049 0.000 0.933 294 K CB -0.066 32.438 32.500 0.005 0.000 0.717 294 K HN 0.217 nan 8.250 nan 0.000 0.442 295 S N 0.689 116.409 115.700 0.034 0.000 2.348 295 S HA -0.173 4.285 4.470 -0.020 0.000 0.219 295 S C 2.228 176.836 174.600 0.012 0.000 1.033 295 S CA 0.918 59.132 58.200 0.022 0.000 0.974 295 S CB -0.432 62.767 63.200 -0.002 0.000 0.868 295 S HN 0.533 nan 8.310 nan 0.000 0.459 296 R N 0.431 120.914 120.500 -0.029 0.000 2.103 296 R HA -0.147 4.181 4.340 -0.020 0.000 0.242 296 R C 1.817 178.013 176.300 -0.173 0.000 1.142 296 R CA 2.128 58.154 56.100 -0.122 0.000 0.960 296 R CB -0.744 29.437 30.300 -0.198 0.000 0.858 296 R HN 0.576 nan 8.270 nan 0.000 0.439 297 H N 0.595 119.670 119.070 0.008 0.000 2.547 297 H HA 0.154 4.698 4.556 -0.020 0.000 0.274 297 H C -0.030 175.396 175.328 0.164 0.000 1.024 297 H CA 0.606 56.695 56.048 0.069 0.000 1.155 297 H CB 0.132 29.907 29.762 0.021 0.000 1.344 297 H HN 0.216 nan 8.280 nan 0.000 0.598 298 R N -0.286 120.317 120.500 0.171 0.000 3.336 298 R HA -0.180 4.148 4.340 -0.020 0.000 0.260 298 R C -0.821 175.608 176.300 0.214 0.000 1.032 298 R CA -0.020 56.173 56.100 0.154 0.000 0.693 298 R CB -2.056 28.318 30.300 0.125 0.000 1.134 298 R HN 0.049 nan 8.270 nan 0.000 0.433 299 L N 0.816 122.154 121.223 0.192 0.000 2.379 299 L HA 0.252 4.580 4.340 -0.020 0.000 0.269 299 L C 1.211 178.147 176.870 0.111 0.000 1.084 299 L CA -0.018 54.931 54.840 0.182 0.000 0.802 299 L CB 1.128 43.254 42.059 0.112 0.000 1.175 299 L HN 0.165 nan 8.230 nan 0.000 0.448 300 Q N 0.505 120.365 119.800 0.100 0.000 2.500 300 Q HA 0.024 4.352 4.340 -0.020 0.000 0.215 300 Q C 0.003 176.024 176.000 0.036 0.000 1.062 300 Q CA -0.370 55.472 55.803 0.064 0.000 0.996 300 Q CB 0.431 29.205 28.738 0.060 0.000 1.239 300 Q HN 0.519 nan 8.270 nan 0.000 0.578 301 D N 0.093 120.509 120.400 0.027 0.000 2.149 301 D HA -0.104 4.524 4.640 -0.020 0.000 0.201 301 D C 0.231 176.534 176.300 0.004 0.000 0.972 301 D CA 0.959 54.968 54.000 0.015 0.000 0.835 301 D CB 0.050 40.861 40.800 0.018 0.000 0.966 301 D HN 0.280 nan 8.370 nan 0.000 0.476 302 N N 0.053 118.753 118.700 0.001 0.000 2.719 302 N HA 0.013 4.741 4.740 -0.020 0.000 0.243 302 N C 0.552 176.025 175.510 -0.061 0.000 1.104 302 N CA -0.073 52.963 53.050 -0.023 0.000 0.981 302 N CB 0.689 39.170 38.487 -0.009 0.000 1.290 302 N HN -0.190 nan 8.380 nan 0.000 0.513 303 V N 2.452 122.325 119.914 -0.068 0.000 2.660 303 V HA -0.220 3.888 4.120 -0.020 0.000 0.257 303 V C 2.372 178.347 176.094 -0.198 0.000 1.088 303 V CA 1.240 63.483 62.300 -0.095 0.000 1.106 303 V CB -0.576 31.199 31.823 -0.081 0.000 0.686 303 V HN 0.491 nan 8.190 nan 0.000 0.481 304 R N 0.412 120.745 120.500 -0.280 0.000 2.096 304 R HA -0.101 4.227 4.340 -0.020 0.000 0.235 304 R C 2.230 177.980 176.300 -0.918 0.000 1.127 304 R CA 1.213 56.955 56.100 -0.597 0.000 0.968 304 R CB -0.496 29.491 30.300 -0.522 0.000 0.861 304 R HN 0.449 nan 8.270 nan 0.000 0.440 305 E N 0.450 120.377 120.200 -0.454 0.000 2.110 305 E HA -0.146 4.192 4.350 -0.020 0.000 0.193 305 E C 1.393 177.948 176.600 -0.074 0.000 0.988 305 E CA 1.035 57.309 56.400 -0.209 0.000 0.804 305 E CB -0.184 29.510 29.700 -0.011 0.000 0.745 305 E HN 0.344 nan 8.360 nan 0.000 0.458 306 D N 0.561 120.928 120.400 -0.055 0.000 2.144 306 D HA -0.115 4.513 4.640 -0.020 0.000 0.200 306 D C 2.093 178.435 176.300 0.070 0.000 0.978 306 D CA 0.337 54.393 54.000 0.093 0.000 0.833 306 D CB -0.114 40.741 40.800 0.093 0.000 0.961 306 D HN 0.153 nan 8.370 nan 0.000 0.470 307 L N 0.063 121.217 121.223 -0.115 0.000 2.017 307 L HA -0.205 4.123 4.340 -0.020 0.000 0.208 307 L C 2.375 179.326 176.870 0.135 0.000 1.073 307 L CA 1.328 56.122 54.840 -0.077 0.000 0.745 307 L CB -0.391 41.542 42.059 -0.209 0.000 0.894 307 L HN 0.176 nan 8.230 nan 0.000 0.432 308 Y N 0.059 120.406 120.300 0.080 0.000 2.181 308 Y HA -0.283 4.255 4.550 -0.020 0.000 0.288 308 Y C 2.605 178.604 175.900 0.166 0.000 1.146 308 Y CA 0.845 59.006 58.100 0.103 0.000 1.164 308 Y CB -0.200 38.309 38.460 0.082 0.000 0.982 308 Y HN 0.288 nan 8.280 nan 0.000 0.515 309 E N 0.624 121.026 120.200 0.338 0.000 2.058 309 E HA -0.245 4.093 4.350 -0.020 0.000 0.194 309 E C 2.449 179.282 176.600 0.389 0.000 0.997 309 E CA 1.037 57.624 56.400 0.313 0.000 0.801 309 E CB -0.267 29.603 29.700 0.284 0.000 0.746 309 E HN 0.460 nan 8.360 nan 0.000 0.450 310 A N 1.395 124.509 122.820 0.491 0.000 1.908 310 A HA -0.174 4.134 4.320 -0.020 0.000 0.218 310 A C 2.393 180.362 177.584 0.642 0.000 1.181 310 A CA 1.857 54.337 52.037 0.739 0.000 0.627 310 A CB -0.782 18.617 19.000 0.666 0.000 0.818 310 A HN 0.313 nan 8.150 nan 0.000 0.445 311 A N -0.012 123.079 122.820 0.451 0.000 1.883 311 A HA -0.218 4.091 4.320 -0.020 0.000 0.217 311 A C 1.817 179.594 177.584 0.322 0.000 1.186 311 A CA 1.977 54.244 52.037 0.384 0.000 0.624 311 A CB -0.642 18.535 19.000 0.296 0.000 0.822 311 A HN 0.473 nan 8.150 nan 0.000 0.444 312 D N -0.666 119.893 120.400 0.265 0.000 2.117 312 D HA -0.135 4.493 4.640 -0.020 0.000 0.198 312 D C 1.886 178.252 176.300 0.109 0.000 0.982 312 D CA 1.463 55.565 54.000 0.170 0.000 0.828 312 D CB -0.268 40.632 40.800 0.166 0.000 0.967 312 D HN 0.598 nan 8.370 nan 0.000 0.464 313 K N 0.082 120.589 120.400 0.179 0.000 2.152 313 K HA -0.157 4.151 4.320 -0.020 0.000 0.206 313 K C 2.140 178.726 176.600 -0.022 0.000 1.048 313 K CA 0.914 57.273 56.287 0.120 0.000 0.933 313 K CB -0.098 32.539 32.500 0.228 0.000 0.721 313 K HN 0.289 nan 8.250 nan 0.000 0.447 314 W N 1.377 122.557 121.300 -0.201 0.000 2.408 314 W HA -0.194 4.454 4.660 -0.019 0.000 0.311 314 W C 1.735 177.945 176.519 -0.516 0.000 1.190 314 W CA 1.621 58.654 57.345 -0.518 0.000 1.321 314 W CB -0.391 28.868 29.460 -0.336 0.000 1.143 314 W HN 0.017 nan 8.180 nan 0.000 0.501 315 V N 1.418 121.022 119.914 -0.517 0.000 2.490 315 V HA -0.154 3.954 4.120 -0.020 0.000 0.250 315 V C 2.178 177.976 176.094 -0.493 0.000 1.061 315 V CA 2.553 64.519 62.300 -0.556 0.000 1.064 315 V CB -1.326 30.401 31.823 -0.160 0.000 0.670 315 V HN 0.162 nan 8.190 nan 0.000 0.461 316 A N 0.321 122.928 122.820 -0.354 0.000 1.968 316 A HA 0.229 4.537 4.320 -0.020 0.000 0.217 316 A C 2.502 179.866 177.584 -0.368 0.000 1.169 316 A CA 1.899 53.773 52.037 -0.272 0.000 0.638 316 A CB -0.959 17.953 19.000 -0.148 0.000 0.812 316 A HN 1.012 nan 8.150 nan 0.000 0.446 317 A N -0.526 121.961 122.820 -0.554 0.000 1.898 317 A HA 0.012 4.321 4.320 -0.020 0.000 0.216 317 A C 2.172 179.299 177.584 -0.761 0.000 1.181 317 A CA 1.674 53.319 52.037 -0.653 0.000 0.620 317 A CB -0.866 17.457 19.000 -1.128 0.000 0.819 317 A HN 0.356 nan 8.150 nan 0.000 0.442 318 V N -0.735 118.553 119.914 -1.043 0.000 2.490 318 V HA 0.136 4.244 4.120 -0.020 0.000 0.250 318 V C 1.672 177.491 176.094 -0.458 0.000 1.061 318 V CA 1.201 62.998 62.300 -0.838 0.000 1.064 318 V CB -1.760 29.482 31.823 -0.968 0.000 0.670 318 V HN 1.233 nan 8.190 nan 0.000 0.461 319 G N 0.791 109.350 108.800 -0.402 0.000 2.741 319 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.222 319 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.222 319 G C 0.009 174.786 174.900 -0.205 0.000 1.364 319 G CA 0.204 45.153 45.100 -0.252 0.000 0.866 319 G HN 0.580 nan 8.290 nan 0.000 0.555 320 K N -1.024 119.287 120.400 -0.148 0.000 2.387 320 K HA 0.418 4.726 4.320 -0.020 0.000 0.203 320 K C 0.758 177.300 176.600 -0.097 0.000 1.030 320 K CA 0.710 56.925 56.287 -0.120 0.000 1.099 320 K CB 0.844 33.281 32.500 -0.105 0.000 0.863 320 K HN 0.268 nan 8.250 nan 0.000 0.529 321 D N 1.799 122.142 120.400 -0.095 0.000 2.349 321 D HA 0.073 4.701 4.640 -0.020 0.000 0.214 321 D C -0.290 175.971 176.300 -0.065 0.000 1.063 321 D CA 0.222 54.180 54.000 -0.070 0.000 0.847 321 D CB 0.406 41.170 40.800 -0.059 0.000 0.933 321 D HN 0.379 nan 8.370 nan 0.000 0.513 322 R N -0.642 119.807 120.500 -0.085 0.000 2.643 322 R HA 0.340 4.668 4.340 -0.020 0.000 0.269 322 R C -2.526 173.701 176.300 -0.121 0.000 1.037 322 R CA -1.158 54.898 56.100 -0.073 0.000 0.894 322 R CB 1.009 31.285 30.300 -0.040 0.000 1.238 322 R HN -0.338 nan 8.270 nan 0.000 0.459 323 P HA -0.022 nan 4.420 nan 0.000 0.217 323 P C -0.415 176.561 177.300 -0.540 0.000 1.151 323 P CA 1.088 63.920 63.100 -0.446 0.000 0.828 323 P CB 0.206 31.531 31.700 -0.625 0.000 0.788 324 F N -2.284 117.746 119.950 0.133 0.000 2.593 324 F HA 0.432 4.947 4.527 -0.020 0.000 0.320 324 F C 1.983 177.835 175.800 0.087 0.000 1.060 324 F CA -1.178 56.962 58.000 0.233 0.000 0.940 324 F CB 0.969 40.083 39.000 0.191 0.000 1.268 324 F HN -0.335 nan 8.300 nan 0.000 0.475 325 M N 1.111 120.868 119.600 0.263 0.000 2.267 325 M HA -0.038 4.430 4.480 -0.020 0.000 0.263 325 M C 1.647 178.029 176.300 0.136 0.000 1.063 325 M CA 2.324 57.638 55.300 0.023 0.000 1.090 325 M CB -0.342 32.244 32.600 -0.023 0.000 1.392 325 M HN 0.843 nan 8.290 nan 0.000 0.422 326 G N -0.597 108.346 108.800 0.238 0.000 2.920 326 G HA2 0.382 4.331 3.960 -0.020 0.000 0.208 326 G HA3 0.382 4.331 3.960 -0.020 0.000 0.208 326 G C 0.856 175.864 174.900 0.179 0.000 1.159 326 G CA 0.419 45.632 45.100 0.189 0.000 0.784 326 G HN 0.825 nan 8.290 nan 0.000 0.535 327 G N -0.037 108.882 108.800 0.199 0.000 2.947 327 G HA2 -0.337 3.611 3.960 -0.020 0.000 0.251 327 G HA3 -0.337 3.611 3.960 -0.020 0.000 0.251 327 G C 0.984 176.023 174.900 0.231 0.000 1.481 327 G CA 0.613 45.809 45.100 0.159 0.000 1.006 327 G HN 0.314 nan 8.290 nan 0.000 0.561 328 Q N 1.020 120.941 119.800 0.202 0.000 2.020 328 Q HA 0.234 4.562 4.340 -0.020 0.000 0.198 328 Q C 1.071 177.311 176.000 0.400 0.000 0.974 328 Q CA 2.224 58.165 55.803 0.230 0.000 0.829 328 Q CB -0.125 28.695 28.738 0.135 0.000 0.894 328 Q HN 0.723 nan 8.270 nan 0.000 0.433 329 K N 0.244 120.778 120.400 0.225 0.000 2.166 329 K HA 0.467 4.775 4.320 -0.020 0.000 0.245 329 K C -2.546 173.893 176.600 -0.268 0.000 0.967 329 K CA -2.307 53.966 56.287 -0.023 0.000 0.863 329 K CB 0.382 32.918 32.500 0.060 0.000 1.107 329 K HN -0.150 nan 8.250 nan 0.000 0.436 330 P HA 0.041 nan 4.420 nan 0.000 0.274 330 P C -1.190 175.887 177.300 -0.371 0.000 1.231 330 P CA -0.354 62.350 63.100 -0.660 0.000 0.790 330 P CB 0.616 31.693 31.700 -1.039 0.000 0.951 331 N N 1.013 119.669 118.700 -0.074 0.000 2.741 331 N HA 0.211 4.939 4.740 -0.020 0.000 0.310 331 N C 0.711 176.275 175.510 0.090 0.000 1.295 331 N CA -0.851 52.218 53.050 0.031 0.000 0.893 331 N CB 0.331 38.909 38.487 0.152 0.000 1.247 331 N HN -0.078 nan 8.380 nan 0.000 0.596 332 L N 0.031 121.356 121.223 0.170 0.000 2.197 332 L HA -0.179 4.149 4.340 -0.020 0.000 0.215 332 L C 2.495 179.489 176.870 0.206 0.000 1.095 332 L CA 1.749 56.705 54.840 0.193 0.000 0.764 332 L CB -1.594 40.581 42.059 0.194 0.000 0.897 332 L HN 0.857 nan 8.230 nan 0.000 0.436 333 A N -1.381 121.591 122.820 0.252 0.000 1.930 333 A HA -0.130 4.178 4.320 -0.020 0.000 0.215 333 A C 2.060 179.798 177.584 0.256 0.000 1.176 333 A CA 1.265 53.480 52.037 0.296 0.000 0.632 333 A CB -0.346 18.904 19.000 0.418 0.000 0.819 333 A HN 0.387 nan 8.150 nan 0.000 0.445 334 D N -0.103 120.512 120.400 0.358 0.000 2.097 334 D HA -0.110 4.518 4.640 -0.020 0.000 0.197 334 D C 1.654 178.185 176.300 0.383 0.000 0.984 334 D CA 1.062 55.398 54.000 0.561 0.000 0.826 334 D CB -0.122 40.990 40.800 0.521 0.000 0.973 334 D HN 0.232 nan 8.370 nan 0.000 0.460 335 L N 1.008 122.326 121.223 0.158 0.000 2.201 335 L HA -0.042 4.286 4.340 -0.020 0.000 0.212 335 L C 2.358 179.353 176.870 0.209 0.000 1.105 335 L CA 0.770 55.691 54.840 0.135 0.000 0.775 335 L CB -1.023 41.080 42.059 0.073 0.000 0.913 335 L HN -0.088 nan 8.230 nan 0.000 0.440 336 A N -1.158 121.768 122.820 0.177 0.000 1.872 336 A HA -0.085 4.223 4.320 -0.020 0.000 0.214 336 A C 2.321 179.965 177.584 0.100 0.000 1.187 336 A CA 1.580 53.702 52.037 0.142 0.000 0.614 336 A CB -0.669 18.421 19.000 0.150 0.000 0.826 336 A HN 0.175 nan 8.150 nan 0.000 0.442 337 V N -1.282 118.661 119.914 0.049 0.000 2.453 337 V HA -0.246 3.862 4.120 -0.020 0.000 0.247 337 V C 2.336 178.558 176.094 0.213 0.000 1.048 337 V CA 1.890 64.171 62.300 -0.032 0.000 1.049 337 V CB -1.120 30.336 31.823 -0.612 0.000 0.672 337 V HN 0.706 nan 8.190 nan 0.000 0.457 338 Y N 2.010 122.471 120.300 0.269 0.000 2.114 338 Y HA -0.137 4.401 4.550 -0.019 0.000 0.284 338 Y C 2.417 178.377 175.900 0.098 0.000 1.143 338 Y CA 1.961 60.151 58.100 0.149 0.000 1.135 338 Y CB -0.775 37.593 38.460 -0.154 0.000 0.980 338 Y HN 0.203 nan 8.280 nan 0.000 0.499 339 G N -0.301 108.511 108.800 0.019 0.000 2.442 339 G HA2 -0.267 3.681 3.960 -0.020 0.000 0.219 339 G HA3 -0.267 3.681 3.960 -0.020 0.000 0.219 339 G C 1.629 176.468 174.900 -0.102 0.000 1.141 339 G CA 1.436 46.490 45.100 -0.076 0.000 0.763 339 G HN 0.397 nan 8.290 nan 0.000 0.554 340 V N 0.664 120.545 119.914 -0.056 0.000 2.358 340 V HA -0.069 4.039 4.120 -0.020 0.000 0.246 340 V C 2.873 178.927 176.094 -0.068 0.000 1.047 340 V CA 1.425 63.664 62.300 -0.101 0.000 1.035 340 V CB -0.295 31.456 31.823 -0.119 0.000 0.658 340 V HN 0.346 nan 8.190 nan 0.000 0.452 341 L N -0.249 120.991 121.223 0.028 0.000 2.131 341 L HA -0.084 4.244 4.340 -0.020 0.000 0.206 341 L C 2.685 179.664 176.870 0.182 0.000 1.087 341 L CA 1.474 56.408 54.840 0.155 0.000 0.767 341 L CB -0.674 41.595 42.059 0.349 0.000 0.917 341 L HN 0.281 nan 8.230 nan 0.000 0.441 342 R N 0.451 120.968 120.500 0.029 0.000 2.133 342 R HA -0.196 4.132 4.340 -0.020 0.000 0.247 342 R C 2.134 178.358 176.300 -0.126 0.000 1.151 342 R CA 1.637 57.679 56.100 -0.097 0.000 0.971 342 R CB -0.538 29.519 30.300 -0.406 0.000 0.866 342 R HN 0.148 nan 8.270 nan 0.000 0.447 343 V N 1.095 120.965 119.914 -0.073 0.000 2.527 343 V HA -0.265 3.843 4.120 -0.020 0.000 0.255 343 V C 2.031 178.138 176.094 0.023 0.000 1.081 343 V CA 2.079 64.369 62.300 -0.017 0.000 1.092 343 V CB -0.252 31.537 31.823 -0.057 0.000 0.673 343 V HN 0.470 nan 8.190 nan 0.000 0.470 344 M N -1.296 118.283 119.600 -0.036 0.000 2.495 344 M HA 0.127 4.595 4.480 -0.020 0.000 0.237 344 M C 0.500 176.625 176.300 -0.291 0.000 1.131 344 M CA 0.175 55.444 55.300 -0.052 0.000 1.032 344 M CB 0.113 32.774 32.600 0.101 0.000 1.513 344 M HN 0.258 nan 8.290 nan 0.000 0.488 345 E N 1.191 121.002 120.200 -0.647 0.000 2.558 345 E HA 0.029 4.367 4.350 -0.020 0.000 0.255 345 E C 1.029 177.241 176.600 -0.647 0.000 0.968 345 E CA 0.928 56.686 56.400 -1.070 0.000 0.939 345 E CB 0.339 29.543 29.700 -0.827 0.000 0.921 345 E HN 0.584 nan 8.360 nan 0.000 0.477 346 G N 2.452 110.969 108.800 -0.472 0.000 2.254 346 G HA2 -0.227 3.722 3.960 -0.020 0.000 0.225 346 G HA3 -0.227 3.722 3.960 -0.020 0.000 0.225 346 G C -0.039 174.702 174.900 -0.265 0.000 1.003 346 G CA -0.358 44.533 45.100 -0.348 0.000 0.622 346 G HN 0.326 nan 8.290 nan 0.000 0.507 347 L N 1.483 122.561 121.223 -0.241 0.000 2.399 347 L HA 0.558 4.886 4.340 -0.020 0.000 0.265 347 L C 1.385 178.238 176.870 -0.028 0.000 1.089 347 L CA -0.415 54.340 54.840 -0.142 0.000 0.802 347 L CB 0.796 42.764 42.059 -0.150 0.000 1.180 347 L HN -0.000 nan 8.230 nan 0.000 0.454 348 D N 1.348 121.732 120.400 -0.026 0.000 2.123 348 D HA -0.175 4.453 4.640 -0.020 0.000 0.196 348 D C 1.917 178.226 176.300 0.013 0.000 0.992 348 D CA 1.765 55.766 54.000 0.000 0.000 0.833 348 D CB 0.131 40.928 40.800 -0.005 0.000 0.954 348 D HN 0.672 nan 8.370 nan 0.000 0.455 349 A N 0.347 123.166 122.820 -0.001 0.000 1.927 349 A HA -0.238 4.071 4.320 -0.020 0.000 0.220 349 A C 2.168 179.769 177.584 0.028 0.000 1.185 349 A CA 1.423 53.458 52.037 -0.005 0.000 0.639 349 A CB -1.096 17.885 19.000 -0.032 0.000 0.820 349 A HN 0.285 nan 8.150 nan 0.000 0.451 350 F N 0.827 120.724 119.950 -0.089 0.000 2.146 350 F HA -0.134 4.381 4.527 -0.020 0.000 0.298 350 F C 1.870 177.621 175.800 -0.080 0.000 1.096 350 F CA 1.936 59.875 58.000 -0.101 0.000 1.275 350 F CB -0.099 38.815 39.000 -0.144 0.000 1.008 350 F HN 0.226 nan 8.300 nan 0.000 0.480 351 D N 0.341 120.794 120.400 0.089 0.000 2.117 351 D HA -0.176 4.452 4.640 -0.020 0.000 0.197 351 D C 1.839 178.117 176.300 -0.038 0.000 0.987 351 D CA 1.517 55.533 54.000 0.026 0.000 0.829 351 D CB -0.485 40.348 40.800 0.055 0.000 0.961 351 D HN 0.311 nan 8.370 nan 0.000 0.460 352 D N 0.649 121.033 120.400 -0.026 0.000 2.097 352 D HA -0.109 4.519 4.640 -0.020 0.000 0.195 352 D C 2.242 178.499 176.300 -0.071 0.000 0.989 352 D CA 0.111 54.079 54.000 -0.053 0.000 0.827 352 D CB -0.467 40.305 40.800 -0.047 0.000 0.966 352 D HN 0.130 nan 8.370 nan 0.000 0.456 353 L N 0.319 121.511 121.223 -0.052 0.000 1.997 353 L HA -0.237 4.091 4.340 -0.020 0.000 0.216 353 L C 2.093 178.843 176.870 -0.200 0.000 1.074 353 L CA 1.480 56.272 54.840 -0.080 0.000 0.763 353 L CB -0.242 41.673 42.059 -0.239 0.000 0.890 353 L HN 0.078 nan 8.230 nan 0.000 0.434 354 M N -0.985 118.418 119.600 -0.328 0.000 2.213 354 M HA -0.226 4.242 4.480 -0.020 0.000 0.263 354 M C 2.085 178.300 176.300 -0.141 0.000 1.062 354 M CA 1.574 56.717 55.300 -0.261 0.000 1.105 354 M CB -1.252 31.161 32.600 -0.311 0.000 1.385 354 M HN 0.372 nan 8.290 nan 0.000 0.417 355 Q N -0.334 119.420 119.800 -0.075 0.000 2.245 355 Q HA -0.071 4.257 4.340 -0.020 0.000 0.201 355 Q C 1.101 177.029 176.000 -0.120 0.000 0.955 355 Q CA 1.169 56.954 55.803 -0.030 0.000 0.870 355 Q CB 0.174 28.976 28.738 0.106 0.000 0.945 355 Q HN 0.638 nan 8.270 nan 0.000 0.461 356 H N -1.806 117.020 119.070 -0.406 0.000 2.674 356 H HA 0.206 4.750 4.556 -0.020 0.000 0.274 356 H C 0.480 175.489 175.328 -0.533 0.000 1.121 356 H CA 0.738 56.450 56.048 -0.559 0.000 1.132 356 H CB 0.944 30.133 29.762 -0.954 0.000 1.606 356 H HN 0.351 nan 8.280 nan 0.000 0.558 357 T N -3.865 110.538 114.554 -0.251 0.000 3.041 357 T HA 0.018 4.356 4.350 -0.020 0.000 0.276 357 T C 0.300 175.022 174.700 0.037 0.000 0.948 357 T CA -0.226 61.815 62.100 -0.098 0.000 0.885 357 T CB -0.084 68.793 68.868 0.014 0.000 1.175 357 T HN 0.451 nan 8.240 nan 0.000 0.529 358 H N -0.353 118.716 119.070 -0.002 0.000 2.899 358 H HA -0.113 4.431 4.556 -0.020 0.000 0.282 358 H C 0.704 176.083 175.328 0.085 0.000 1.198 358 H CA 0.781 56.845 56.048 0.026 0.000 1.140 358 H CB -1.687 28.082 29.762 0.011 0.000 1.317 358 H HN 0.501 nan 8.280 nan 0.000 0.375 359 I N -0.502 120.189 120.570 0.202 0.000 3.854 359 I HA -0.086 4.072 4.170 -0.020 0.000 0.312 359 I C 2.327 178.671 176.117 0.379 0.000 1.273 359 I CA 0.652 62.140 61.300 0.313 0.000 1.298 359 I CB -0.008 38.179 38.000 0.311 0.000 1.071 359 I HN 0.343 nan 8.210 nan 0.000 0.428 360 Q N 1.562 121.491 119.800 0.215 0.000 2.045 360 Q HA -0.217 4.111 4.340 -0.020 0.000 0.206 360 Q C -0.742 175.426 176.000 0.281 0.000 0.991 360 Q CA 2.565 58.495 55.803 0.212 0.000 0.851 360 Q CB -0.853 27.942 28.738 0.095 0.000 0.911 360 Q HN 0.313 nan 8.270 nan 0.000 0.418 361 P HA -0.217 nan 4.420 nan 0.000 0.216 361 P C 0.411 177.836 177.300 0.208 0.000 1.157 361 P CA 1.676 64.883 63.100 0.178 0.000 0.880 361 P CB -0.442 31.341 31.700 0.138 0.000 0.791 362 W N -1.150 120.233 121.300 0.139 0.000 2.381 362 W HA -0.183 4.465 4.660 -0.020 0.000 0.301 362 W C 2.409 179.089 176.519 0.269 0.000 1.205 362 W CA 0.959 58.398 57.345 0.157 0.000 1.285 362 W CB -1.228 28.367 29.460 0.224 0.000 1.133 362 W HN -0.101 nan 8.180 nan 0.000 0.521 363 Y N 0.928 121.332 120.300 0.173 0.000 2.081 363 Y HA -0.318 4.220 4.550 -0.020 0.000 0.280 363 Y C 2.373 178.211 175.900 -0.104 0.000 1.163 363 Y CA 2.839 60.910 58.100 -0.049 0.000 1.135 363 Y CB -0.716 37.920 38.460 0.293 0.000 0.970 363 Y HN -0.079 nan 8.280 nan 0.000 0.498 364 L N -0.493 120.863 121.223 0.223 0.000 2.131 364 L HA -0.224 4.104 4.340 -0.020 0.000 0.210 364 L C 2.602 179.450 176.870 -0.037 0.000 1.092 364 L CA 1.399 56.314 54.840 0.125 0.000 0.759 364 L CB -0.502 41.648 42.059 0.152 0.000 0.903 364 L HN 0.167 nan 8.230 nan 0.000 0.435 365 R N -0.386 120.067 120.500 -0.079 0.000 2.081 365 R HA -0.118 4.210 4.340 -0.020 0.000 0.235 365 R C 2.205 178.530 176.300 0.042 0.000 1.131 365 R CA 1.108 57.182 56.100 -0.043 0.000 0.960 365 R CB -0.114 30.075 30.300 -0.185 0.000 0.856 365 R HN 0.111 nan 8.270 nan 0.000 0.436 366 V N 0.375 120.116 119.914 -0.290 0.000 2.667 366 V HA -0.160 3.948 4.120 -0.020 0.000 0.252 366 V C 2.063 177.725 176.094 -0.720 0.000 1.065 366 V CA 1.745 63.687 62.300 -0.597 0.000 1.083 366 V CB -0.228 30.912 31.823 -1.140 0.000 0.692 366 V HN 0.407 nan 8.190 nan 0.000 0.468 367 E N 0.863 120.680 120.200 -0.638 0.000 2.028 367 E HA -0.225 4.113 4.350 -0.020 0.000 0.191 367 E C 2.445 178.930 176.600 -0.191 0.000 0.988 367 E CA 1.371 57.518 56.400 -0.422 0.000 0.799 367 E CB -0.067 29.545 29.700 -0.148 0.000 0.755 367 E HN 0.627 nan 8.360 nan 0.000 0.447 368 R N 0.193 120.630 120.500 -0.105 0.000 2.148 368 R HA 0.040 4.368 4.340 -0.020 0.000 0.227 368 R C 2.260 178.537 176.300 -0.038 0.000 1.103 368 R CA 0.946 57.021 56.100 -0.042 0.000 0.983 368 R CB -0.373 29.924 30.300 -0.005 0.000 0.874 368 R HN 0.102 nan 8.270 nan 0.000 0.451 369 A N 1.796 124.591 122.820 -0.041 0.000 2.015 369 A HA -0.026 4.282 4.320 -0.020 0.000 0.219 369 A C 2.142 179.726 177.584 0.000 0.000 1.163 369 A CA 0.916 52.952 52.037 -0.002 0.000 0.646 369 A CB -0.314 18.649 19.000 -0.062 0.000 0.806 369 A HN 0.239 nan 8.150 nan 0.000 0.448 370 I N -0.263 120.280 120.570 -0.044 0.000 2.296 370 I HA -0.154 4.005 4.170 -0.020 0.000 0.242 370 I C 2.773 178.853 176.117 -0.061 0.000 1.087 370 I CA 1.640 62.929 61.300 -0.018 0.000 1.393 370 I CB -0.613 37.346 38.000 -0.068 0.000 1.093 370 I HN 0.477 nan 8.210 nan 0.000 0.421 371 T N -1.980 112.542 114.554 -0.053 0.000 2.977 371 T HA -0.181 4.157 4.350 -0.020 0.000 0.271 371 T C 1.372 176.039 174.700 -0.056 0.000 1.105 371 T CA 1.034 63.110 62.100 -0.040 0.000 1.116 371 T CB -0.418 68.437 68.868 -0.022 0.000 0.878 371 T HN 0.234 nan 8.240 nan 0.000 0.509 372 E N 1.010 121.168 120.200 -0.071 0.000 2.416 372 E HA 0.529 4.867 4.350 -0.020 0.000 0.189 372 E C 0.960 177.482 176.600 -0.130 0.000 1.091 372 E CA 0.265 56.616 56.400 -0.082 0.000 0.889 372 E CB -0.639 29.019 29.700 -0.069 0.000 1.015 372 E HN 0.742 nan 8.360 nan 0.000 0.479 373 A N 0.000 122.736 122.820 -0.141 0.000 2.254 373 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 373 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 373 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486