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 2ae7_1_B DATA FIRST_RESID 127 DATA SEQUENCE LPAcPEESPL LVGPMLIEFN MPVDLELVAK QNPNVKMGGR YAPRDcVSPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPVLQRQQ LDYGIYVINQ AGDTIFNRAK DATA SEQUENCE LLNVGFQEAL KDYDYTcFVF SDVDLIPMND HNAYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLTINGFPNN YWGWGGEDDD IFNRLVFRGM DATA SEQUENCE SISRPNAVVG TTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE QVLDVQRYPL YTQITVDIGT PS 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 127 L HA 0.000 nan 4.340 nan 0.000 0.249 127 L C 0.000 176.862 176.870 -0.014 0.000 1.165 127 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 127 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 128 P HA 0.628 nan 4.420 nan 0.000 0.276 128 P C -0.944 176.349 177.300 -0.011 0.000 1.261 128 P CA -0.657 62.437 63.100 -0.010 0.000 0.800 128 P CB 1.117 32.814 31.700 -0.005 0.000 1.066 129 A N 0.455 123.267 122.820 -0.013 0.000 2.371 129 A HA 0.312 4.633 4.320 0.000 0.000 0.257 129 A C 0.574 178.154 177.584 -0.007 0.000 1.089 129 A CA -0.514 51.512 52.037 -0.018 0.000 0.794 129 A CB -0.363 18.622 19.000 -0.026 0.000 1.029 129 A HN 0.694 nan 8.150 nan 0.000 0.488 130 c N 2.701 121.300 118.600 -0.003 0.000 2.656 130 c HA 0.424 4.994 4.570 0.000 0.000 0.391 130 c C -1.476 172.621 174.090 0.012 0.000 1.300 130 c CA -0.532 55.807 56.329 0.016 0.000 2.302 130 c CB -0.332 42.202 42.510 0.039 0.000 2.655 130 c HN 0.763 nan 8.230 nan 0.000 0.656 131 P HA 0.071 nan 4.420 nan 0.000 0.272 131 P C 0.464 177.778 177.300 0.023 0.000 1.223 131 P CA 0.173 63.283 63.100 0.016 0.000 0.784 131 P CB 0.467 32.177 31.700 0.017 0.000 0.923 132 E N 0.810 121.020 120.200 0.017 0.000 2.114 132 E HA -0.220 4.130 4.350 0.000 0.000 0.199 132 E C 0.440 177.069 176.600 0.049 0.000 1.008 132 E CA 1.266 57.683 56.400 0.028 0.000 0.810 132 E CB 0.228 29.940 29.700 0.019 0.000 0.739 132 E HN 0.553 nan 8.360 nan 0.000 0.456 133 E N 0.148 120.364 120.200 0.028 0.000 2.212 133 E HA 0.187 4.537 4.350 0.000 0.000 0.268 133 E C -1.438 175.167 176.600 0.008 0.000 0.902 133 E CA -0.526 55.881 56.400 0.013 0.000 0.779 133 E CB 1.766 31.454 29.700 -0.020 0.000 1.172 133 E HN 0.041 nan 8.360 nan 0.000 0.409 134 S N 3.589 119.292 115.700 0.005 0.000 2.531 134 S HA 0.162 4.632 4.470 0.000 0.000 0.279 134 S C -1.507 173.089 174.600 -0.007 0.000 1.305 134 S CA -1.122 57.086 58.200 0.013 0.000 1.058 134 S CB 0.816 64.030 63.200 0.023 0.000 0.899 134 S HN 0.477 nan 8.310 nan 0.000 0.493 135 P HA 0.119 nan 4.420 nan 0.000 0.255 135 P C 0.805 178.115 177.300 0.017 0.000 1.248 135 P CA 0.323 63.428 63.100 0.009 0.000 0.807 135 P CB 0.076 31.785 31.700 0.015 0.000 1.150 136 L N -0.940 120.295 121.223 0.020 0.000 2.558 136 L HA 0.138 4.478 4.340 0.000 0.000 0.225 136 L C 1.215 178.101 176.870 0.028 0.000 1.128 136 L CA -0.107 54.746 54.840 0.023 0.000 0.868 136 L CB -0.540 41.533 42.059 0.024 0.000 1.006 136 L HN -0.112 nan 8.230 nan 0.000 0.454 137 L N 0.639 121.883 121.223 0.036 0.000 2.485 137 L HA 0.005 4.345 4.340 0.000 0.000 0.275 137 L C 1.361 178.303 176.870 0.121 0.000 1.207 137 L CA -0.175 54.715 54.840 0.083 0.000 0.855 137 L CB 0.681 42.794 42.059 0.089 0.000 1.114 137 L HN -0.009 nan 8.230 nan 0.000 0.485 138 V N -0.966 119.005 119.914 0.094 0.000 3.605 138 V HA 0.525 4.645 4.120 0.000 0.000 0.284 138 V C 0.967 177.054 176.094 -0.012 0.000 1.386 138 V CA 0.453 62.779 62.300 0.044 0.000 1.053 138 V CB -0.375 31.449 31.823 0.002 0.000 0.857 138 V HN 1.151 nan 8.190 nan 0.000 0.436 139 G N 1.073 109.848 108.800 -0.042 0.000 2.509 139 G HA2 -0.192 3.769 3.960 0.000 0.000 0.256 139 G HA3 -0.192 3.769 3.960 0.000 0.000 0.256 139 G C -2.633 172.165 174.900 -0.170 0.000 1.152 139 G CA -0.208 44.711 45.100 -0.302 0.000 0.951 139 G HN 0.553 nan 8.290 nan 0.000 0.559 140 P HA 0.398 nan 4.420 nan 0.000 0.262 140 P C 0.026 177.271 177.300 -0.091 0.000 1.182 140 P CA 0.841 63.871 63.100 -0.117 0.000 0.761 140 P CB 0.331 31.964 31.700 -0.112 0.000 0.795 141 M N 2.240 121.786 119.600 -0.090 0.000 2.644 141 M HA 0.412 4.892 4.480 0.000 0.000 0.304 141 M C -0.441 175.802 176.300 -0.094 0.000 1.215 141 M CA -0.949 54.303 55.300 -0.080 0.000 0.871 141 M CB 1.730 34.282 32.600 -0.080 0.000 1.740 141 M HN 0.024 nan 8.290 nan 0.000 0.464 142 L N 3.366 124.547 121.223 -0.070 0.000 2.260 142 L HA 0.468 4.808 4.340 0.000 0.000 0.289 142 L C -0.864 175.935 176.870 -0.118 0.000 1.057 142 L CA -0.555 54.236 54.840 -0.082 0.000 0.811 142 L CB 0.216 42.253 42.059 -0.038 0.000 1.184 142 L HN 0.446 nan 8.230 nan 0.000 0.429 143 I N 3.849 124.260 120.570 -0.265 0.000 2.378 143 I HA 0.408 4.578 4.170 0.000 0.000 0.291 143 I C -0.009 175.747 176.117 -0.602 0.000 0.992 143 I CA -0.392 60.569 61.300 -0.564 0.000 1.154 143 I CB 1.720 39.274 38.000 -0.743 0.000 1.315 143 I HN 0.727 nan 8.210 nan 0.000 0.448 144 E N 5.015 124.876 120.200 -0.565 0.000 2.366 144 E HA 0.519 4.869 4.350 0.000 0.000 0.278 144 E C -1.648 174.598 176.600 -0.590 0.000 0.923 144 E CA -0.631 55.431 56.400 -0.563 0.000 0.761 144 E CB 1.845 31.442 29.700 -0.171 0.000 1.231 144 E HN 0.377 nan 8.360 nan 0.000 0.443 145 F N 1.832 121.653 119.950 -0.214 0.000 2.881 145 F HA 0.247 4.775 4.527 0.000 0.000 0.343 145 F C 0.946 176.612 175.800 -0.225 0.000 1.233 145 F CA -0.762 56.893 58.000 -0.575 0.000 1.262 145 F CB 0.509 39.096 39.000 -0.689 0.000 0.980 145 F HN 0.485 nan 8.300 nan 0.000 0.506 146 N N 0.719 119.465 118.700 0.077 0.000 2.184 146 N HA 0.049 4.789 4.740 0.000 0.000 0.206 146 N C 0.250 175.852 175.510 0.154 0.000 1.151 146 N CA 0.081 53.201 53.050 0.117 0.000 0.878 146 N CB 0.305 38.826 38.487 0.057 0.000 1.014 146 N HN 0.192 nan 8.380 nan 0.000 0.512 147 M N 0.223 119.948 119.600 0.208 0.000 2.644 147 M HA 0.690 5.170 4.480 0.000 0.000 0.316 147 M C -2.995 173.406 176.300 0.168 0.000 1.200 147 M CA -2.004 53.383 55.300 0.145 0.000 0.944 147 M CB 0.976 33.619 32.600 0.072 0.000 1.691 147 M HN -0.262 nan 8.290 nan 0.000 0.471 148 P HA 0.468 nan 4.420 nan 0.000 0.276 148 P C -1.121 176.083 177.300 -0.161 0.000 1.252 148 P CA -0.383 62.690 63.100 -0.045 0.000 0.802 148 P CB 1.273 32.950 31.700 -0.039 0.000 1.035 149 V N 1.445 121.203 119.914 -0.260 0.000 2.656 149 V HA 0.298 4.418 4.120 0.000 0.000 0.307 149 V C -0.408 175.569 176.094 -0.196 0.000 1.051 149 V CA -0.323 61.787 62.300 -0.316 0.000 0.893 149 V CB 1.813 33.368 31.823 -0.447 0.000 0.999 149 V HN 0.600 nan 8.190 nan 0.000 0.426 150 D N 3.620 123.931 120.400 -0.148 0.000 2.453 150 D HA 0.365 5.005 4.640 0.000 0.000 0.238 150 D C 0.847 177.120 176.300 -0.044 0.000 1.088 150 D CA -0.393 53.559 54.000 -0.080 0.000 0.854 150 D CB 1.654 42.417 40.800 -0.061 0.000 1.076 150 D HN 0.392 nan 8.370 nan 0.000 0.533 151 L N 2.671 123.882 121.223 -0.019 0.000 2.261 151 L HA -0.118 4.223 4.340 0.000 0.000 0.216 151 L C 1.821 178.710 176.870 0.032 0.000 1.114 151 L CA 0.981 55.838 54.840 0.029 0.000 0.777 151 L CB -0.065 42.026 42.059 0.054 0.000 0.910 151 L HN 0.487 nan 8.230 nan 0.000 0.440 152 E N -0.312 119.896 120.200 0.014 0.000 2.152 152 E HA -0.167 4.183 4.350 0.000 0.000 0.192 152 E C 2.207 178.814 176.600 0.012 0.000 0.983 152 E CA 0.514 56.922 56.400 0.013 0.000 0.818 152 E CB 0.121 29.825 29.700 0.007 0.000 0.758 152 E HN 0.304 nan 8.360 nan 0.000 0.467 153 L N 0.666 121.893 121.223 0.007 0.000 2.072 153 L HA -0.102 4.238 4.340 0.000 0.000 0.205 153 L C 2.350 179.241 176.870 0.035 0.000 1.079 153 L CA 1.161 56.007 54.840 0.010 0.000 0.752 153 L CB -0.595 41.459 42.059 -0.007 0.000 0.906 153 L HN 0.070 nan 8.230 nan 0.000 0.436 154 V N 0.247 120.194 119.914 0.055 0.000 2.392 154 V HA -0.267 3.853 4.120 0.000 0.000 0.249 154 V C 2.835 178.957 176.094 0.047 0.000 1.059 154 V CA 1.533 63.895 62.300 0.102 0.000 1.051 154 V CB -1.029 30.886 31.823 0.153 0.000 0.658 154 V HN 0.487 nan 8.190 nan 0.000 0.455 155 A N -0.497 122.339 122.820 0.026 0.000 1.930 155 A HA -0.165 4.155 4.320 0.000 0.000 0.217 155 A C 2.234 179.812 177.584 -0.010 0.000 1.175 155 A CA 1.439 53.471 52.037 -0.008 0.000 0.627 155 A CB -0.385 18.615 19.000 -0.000 0.000 0.815 155 A HN 0.378 nan 8.150 nan 0.000 0.443 156 K N 0.205 120.607 120.400 0.004 0.000 2.147 156 K HA -0.109 4.211 4.320 0.000 0.000 0.205 156 K C 1.848 178.450 176.600 0.003 0.000 1.049 156 K CA 1.447 57.735 56.287 0.002 0.000 0.936 156 K CB -0.424 32.080 32.500 0.006 0.000 0.722 156 K HN 0.734 nan 8.250 nan 0.000 0.446 157 Q N 0.062 119.868 119.800 0.010 0.000 2.451 157 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 157 Q C 0.011 176.001 176.000 -0.017 0.000 0.947 157 Q CA 0.311 56.117 55.803 0.006 0.000 0.937 157 Q CB 0.307 29.063 28.738 0.030 0.000 1.025 157 Q HN 0.189 nan 8.270 nan 0.000 0.511 158 N N 0.842 119.524 118.700 -0.029 0.000 2.679 158 N HA 0.112 4.853 4.740 0.000 0.000 0.302 158 N C -2.184 173.300 175.510 -0.045 0.000 1.941 158 N CA -0.840 52.176 53.050 -0.056 0.000 0.875 158 N CB 1.153 39.574 38.487 -0.109 0.000 1.278 158 N HN 0.104 nan 8.380 nan 0.000 0.490 159 P HA -0.119 nan 4.420 nan 0.000 0.218 159 P C 0.636 177.944 177.300 0.013 0.000 1.146 159 P CA 1.220 64.317 63.100 -0.005 0.000 0.813 159 P CB 0.463 32.165 31.700 0.002 0.000 0.778 160 N N -0.368 118.361 118.700 0.049 0.000 2.463 160 N HA 0.009 4.750 4.740 0.000 0.000 0.181 160 N C 0.397 176.004 175.510 0.162 0.000 1.078 160 N CA 0.244 53.368 53.050 0.124 0.000 0.902 160 N CB -0.135 38.505 38.487 0.254 0.000 0.970 160 N HN 0.100 nan 8.380 nan 0.000 0.451 161 V N 2.249 122.204 119.914 0.067 0.000 2.470 161 V HA 0.047 4.167 4.120 0.000 0.000 0.276 161 V C 0.540 176.615 176.094 -0.032 0.000 1.040 161 V CA -0.158 62.149 62.300 0.012 0.000 1.008 161 V CB 0.496 32.209 31.823 -0.184 0.000 0.990 161 V HN 0.037 nan 8.190 nan 0.000 0.477 162 K N 3.560 123.936 120.400 -0.041 0.000 2.109 162 K HA 0.499 4.819 4.320 0.000 0.000 0.243 162 K C 0.038 176.598 176.600 -0.067 0.000 1.006 162 K CA -0.914 55.336 56.287 -0.062 0.000 0.917 162 K CB 0.506 32.954 32.500 -0.085 0.000 1.081 162 K HN 0.574 nan 8.250 nan 0.000 0.468 163 M N 1.418 120.976 119.600 -0.070 0.000 2.243 163 M HA 0.023 4.503 4.480 0.000 0.000 0.365 163 M C 0.836 177.083 176.300 -0.088 0.000 1.327 163 M CA 1.731 56.984 55.300 -0.078 0.000 0.918 163 M CB -0.710 31.840 32.600 -0.083 0.000 1.894 163 M HN 0.823 nan 8.290 nan 0.000 0.473 164 G N 2.706 111.448 108.800 -0.097 0.000 2.176 164 G HA2 -0.072 3.888 3.960 0.000 0.000 0.253 164 G HA3 -0.072 3.888 3.960 0.000 0.000 0.253 164 G C 1.014 175.875 174.900 -0.065 0.000 0.979 164 G CA 0.404 45.434 45.100 -0.115 0.000 0.641 164 G HN 2.207 nan 8.290 nan 0.000 0.530 165 G N -0.957 107.851 108.800 0.013 0.000 2.256 165 G HA2 -0.157 3.804 3.960 0.000 0.000 0.272 165 G HA3 -0.157 3.804 3.960 0.000 0.000 0.272 165 G C 0.140 175.092 174.900 0.086 0.000 1.076 165 G CA 0.793 45.985 45.100 0.153 0.000 0.882 165 G HN 0.848 nan 8.290 nan 0.000 0.497 166 R N -0.860 119.608 120.500 -0.053 0.000 2.532 166 R HA 0.736 5.076 4.340 0.000 0.000 0.295 166 R C -0.799 175.373 176.300 -0.214 0.000 0.968 166 R CA -0.786 55.217 56.100 -0.162 0.000 0.916 166 R CB 1.843 32.047 30.300 -0.160 0.000 1.124 166 R HN 0.490 nan 8.270 nan 0.000 0.463 167 Y N -0.240 119.721 120.300 -0.564 0.000 2.552 167 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 167 Y C -1.884 173.827 175.900 -0.314 0.000 1.094 167 Y CA -0.629 57.196 58.100 -0.458 0.000 1.028 167 Y CB 2.119 40.258 38.460 -0.533 0.000 1.321 167 Y HN 0.754 nan 8.280 nan 0.000 0.456 168 A N 5.317 127.439 122.820 -1.164 0.000 2.547 168 A HA 0.716 5.036 4.320 0.000 0.000 0.297 168 A C -3.208 173.795 177.584 -0.967 0.000 1.056 168 A CA -1.809 49.803 52.037 -0.709 0.000 0.688 168 A CB 1.405 20.204 19.000 -0.334 0.000 1.282 168 A HN 0.457 nan 8.150 nan 0.000 0.400 169 P HA 0.123 nan 4.420 nan 0.000 0.265 169 P C 0.653 177.856 177.300 -0.162 0.000 1.187 169 P CA -0.032 62.981 63.100 -0.145 0.000 0.766 169 P CB 0.579 32.311 31.700 0.053 0.000 0.820 170 R N 2.641 123.086 120.500 -0.092 0.000 2.127 170 R HA -0.046 4.294 4.340 0.000 0.000 0.217 170 R C 0.431 176.710 176.300 -0.035 0.000 1.074 170 R CA 1.173 57.230 56.100 -0.072 0.000 0.991 170 R CB 0.065 30.341 30.300 -0.039 0.000 0.895 170 R HN 0.430 nan 8.270 nan 0.000 0.450 171 D N -0.223 120.173 120.400 -0.007 0.000 2.360 171 D HA 0.059 4.699 4.640 0.000 0.000 0.210 171 D C 0.437 176.737 176.300 0.000 0.000 1.047 171 D CA 0.391 54.391 54.000 0.000 0.000 0.854 171 D CB 0.513 41.322 40.800 0.015 0.000 0.936 171 D HN 0.300 nan 8.370 nan 0.000 0.514 172 c N -1.991 116.608 118.600 -0.002 0.000 3.312 172 c HA 0.616 5.186 4.570 0.000 0.000 0.332 172 c C -0.604 173.482 174.090 -0.006 0.000 1.340 172 c CA -1.080 55.249 56.329 -0.000 0.000 1.265 172 c CB 1.148 43.666 42.510 0.013 0.000 1.563 172 c HN -0.126 nan 8.230 nan 0.000 0.471 173 V N 2.281 122.190 119.914 -0.010 0.000 2.407 173 V HA 0.585 4.705 4.120 0.000 0.000 0.278 173 V C 0.604 176.691 176.094 -0.012 0.000 1.037 173 V CA 0.334 62.625 62.300 -0.014 0.000 0.900 173 V CB 1.463 33.273 31.823 -0.022 0.000 0.983 173 V HN 1.031 nan 8.190 nan 0.000 0.459 174 S N 6.283 121.985 115.700 0.004 0.000 2.525 174 S HA 0.417 4.887 4.470 0.000 0.000 0.278 174 S C -0.945 173.609 174.600 -0.075 0.000 1.234 174 S CA -1.225 56.977 58.200 0.003 0.000 1.058 174 S CB 1.322 64.585 63.200 0.105 0.000 0.983 174 S HN 0.723 nan 8.310 nan 0.000 0.495 175 P HA 0.060 nan 4.420 nan 0.000 0.245 175 P C -0.512 176.593 177.300 -0.324 0.000 1.206 175 P CA 0.355 63.272 63.100 -0.305 0.000 0.781 175 P CB -0.016 31.442 31.700 -0.403 0.000 0.994 176 H N 1.399 120.490 119.070 0.036 0.000 2.690 176 H HA 0.331 4.887 4.556 0.000 0.000 0.289 176 H C 0.102 175.494 175.328 0.108 0.000 1.089 176 H CA -0.267 55.812 56.048 0.053 0.000 1.299 176 H CB 0.695 30.490 29.762 0.055 0.000 1.405 176 H HN 0.077 nan 8.280 nan 0.000 0.463 177 K N 3.360 123.872 120.400 0.187 0.000 2.354 177 K HA 0.357 4.677 4.320 0.000 0.000 0.257 177 K C -0.672 176.084 176.600 0.260 0.000 1.062 177 K CA -0.459 55.967 56.287 0.231 0.000 0.971 177 K CB 1.350 33.898 32.500 0.080 0.000 1.305 177 K HN 0.215 nan 8.250 nan 0.000 0.449 178 V N 1.917 122.033 119.914 0.337 0.000 2.417 178 V HA 0.513 4.633 4.120 0.000 0.000 0.291 178 V C -0.095 176.007 176.094 0.014 0.000 1.024 178 V CA -1.097 61.285 62.300 0.137 0.000 0.861 178 V CB 1.498 33.409 31.823 0.146 0.000 0.985 178 V HN 0.737 nan 8.190 nan 0.000 0.436 179 A N 6.168 128.655 122.820 -0.556 0.000 2.260 179 A HA 0.829 5.150 4.320 0.000 0.000 0.314 179 A C -0.497 176.936 177.584 -0.251 0.000 1.257 179 A CA -0.441 51.165 52.037 -0.719 0.000 0.871 179 A CB 0.266 18.494 19.000 -1.287 0.000 1.166 179 A HN 0.810 nan 8.150 nan 0.000 0.522 180 I N 3.613 124.201 120.570 0.030 0.000 2.312 180 I HA 0.316 4.486 4.170 0.000 0.000 0.290 180 I C -0.616 175.547 176.117 0.077 0.000 1.008 180 I CA -0.095 61.251 61.300 0.076 0.000 1.226 180 I CB 1.190 39.336 38.000 0.243 0.000 1.371 180 I HN 0.492 nan 8.210 nan 0.000 0.468 181 I N 7.466 128.033 120.570 -0.005 0.000 2.362 181 I HA 0.427 4.598 4.170 0.000 0.000 0.289 181 I C -0.356 175.803 176.117 0.070 0.000 0.994 181 I CA -0.405 60.931 61.300 0.060 0.000 1.158 181 I CB 1.474 39.525 38.000 0.086 0.000 1.315 181 I HN 0.392 nan 8.210 nan 0.000 0.451 182 I N 8.364 128.936 120.570 0.003 0.000 2.389 182 I HA 0.358 4.528 4.170 0.000 0.000 0.288 182 I C -2.330 173.849 176.117 0.104 0.000 0.999 182 I CA -2.070 59.206 61.300 -0.040 0.000 1.129 182 I CB 1.938 39.753 38.000 -0.309 0.000 1.288 182 I HN 0.272 nan 8.210 nan 0.000 0.444 183 P HA 0.254 nan 4.420 nan 0.000 0.280 183 P C -1.159 176.408 177.300 0.445 0.000 1.244 183 P CA 0.011 63.273 63.100 0.271 0.000 0.784 183 P CB 1.097 32.949 31.700 0.252 0.000 0.913 184 F N 2.735 122.860 119.950 0.292 0.000 2.665 184 F HA 0.624 5.151 4.527 0.000 0.000 0.308 184 F C -1.190 174.791 175.800 0.301 0.000 1.112 184 F CA -0.781 57.357 58.000 0.230 0.000 0.972 184 F CB 2.213 41.252 39.000 0.065 0.000 1.295 184 F HN 0.335 nan 8.300 nan 0.000 0.440 185 R N 4.357 124.581 120.500 -0.460 0.000 2.868 185 R HA 0.243 4.583 4.340 0.000 0.000 0.262 185 R C -1.213 174.666 176.300 -0.701 0.000 1.163 185 R CA -0.333 55.560 56.100 -0.345 0.000 1.105 185 R CB 0.809 31.162 30.300 0.088 0.000 1.270 185 R HN 0.951 nan 8.270 nan 0.000 0.437 186 N N 2.481 120.827 118.700 -0.589 0.000 2.727 186 N HA -0.190 4.550 4.740 0.000 0.000 0.249 186 N C -0.453 174.714 175.510 -0.572 0.000 1.048 186 N CA 0.554 53.348 53.050 -0.427 0.000 0.714 186 N CB -0.175 38.157 38.487 -0.257 0.000 0.959 186 N HN 0.505 nan 8.380 nan 0.000 0.544 187 R N 0.411 120.371 120.500 -0.901 0.000 2.668 187 R HA 0.112 4.452 4.340 0.000 0.000 0.435 187 R C 1.119 177.354 176.300 -0.108 0.000 1.059 187 R CA -0.195 55.547 56.100 -0.596 0.000 1.073 187 R CB 0.537 30.467 30.300 -0.616 0.000 1.401 187 R HN 0.309 nan 8.270 nan 0.000 0.590 188 Q N 1.530 121.360 119.800 0.050 0.000 2.112 188 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 188 Q C 1.725 177.761 176.000 0.060 0.000 0.987 188 Q CA 2.075 57.988 55.803 0.184 0.000 0.858 188 Q CB 0.123 28.933 28.738 0.119 0.000 0.905 188 Q HN 0.462 nan 8.270 nan 0.000 0.420 189 E N -1.482 118.704 120.200 -0.023 0.000 2.110 189 E HA -0.227 4.123 4.350 0.000 0.000 0.193 189 E C 1.729 178.409 176.600 0.133 0.000 0.988 189 E CA 1.092 57.484 56.400 -0.013 0.000 0.804 189 E CB -0.140 29.555 29.700 -0.008 0.000 0.745 189 E HN 0.689 nan 8.360 nan 0.000 0.458 190 H N -0.446 118.670 119.070 0.077 0.000 2.357 190 H HA -0.114 4.442 4.556 0.000 0.000 0.301 190 H C 2.260 177.706 175.328 0.197 0.000 1.082 190 H CA 0.806 56.938 56.048 0.139 0.000 1.342 190 H CB 0.132 29.906 29.762 0.020 0.000 1.389 190 H HN 0.168 nan 8.280 nan 0.000 0.511 191 L N 1.844 123.237 121.223 0.283 0.000 2.079 191 L HA -0.183 4.157 4.340 0.000 0.000 0.210 191 L C 1.878 178.849 176.870 0.168 0.000 1.081 191 L CA 1.678 56.622 54.840 0.173 0.000 0.752 191 L CB -0.329 41.728 42.059 -0.003 0.000 0.896 191 L HN 0.060 nan 8.230 nan 0.000 0.433 192 K N -1.535 118.912 120.400 0.079 0.000 2.057 192 K HA -0.195 4.125 4.320 0.000 0.000 0.207 192 K C 2.130 178.787 176.600 0.095 0.000 1.049 192 K CA 2.009 58.301 56.287 0.008 0.000 0.931 192 K CB -0.438 31.967 32.500 -0.157 0.000 0.714 192 K HN 0.386 nan 8.250 nan 0.000 0.440 193 Y N -0.793 119.658 120.300 0.251 0.000 2.200 193 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 193 Y C 2.367 178.538 175.900 0.452 0.000 1.137 193 Y CA 0.826 59.147 58.100 0.369 0.000 1.163 193 Y CB -0.218 38.480 38.460 0.396 0.000 0.988 193 Y HN 0.235 nan 8.280 nan 0.000 0.518 194 W N 0.757 122.265 121.300 0.346 0.000 2.335 194 W HA -0.238 4.422 4.660 0.000 0.000 0.311 194 W C 1.780 178.394 176.519 0.158 0.000 1.213 194 W CA 1.851 59.335 57.345 0.232 0.000 1.274 194 W CB -0.390 29.141 29.460 0.119 0.000 1.148 194 W HN -0.037 nan 8.180 nan 0.000 0.498 195 L N -0.872 120.643 121.223 0.488 0.000 2.056 195 L HA -0.248 4.092 4.340 0.000 0.000 0.207 195 L C 2.413 179.416 176.870 0.221 0.000 1.078 195 L CA 1.535 56.597 54.840 0.369 0.000 0.749 195 L CB -1.418 40.880 42.059 0.400 0.000 0.901 195 L HN 0.065 nan 8.230 nan 0.000 0.433 196 Y N -0.136 120.197 120.300 0.054 0.000 2.165 196 Y HA -0.330 4.221 4.550 0.000 0.000 0.286 196 Y C 2.317 178.080 175.900 -0.229 0.000 1.155 196 Y CA 1.572 59.605 58.100 -0.111 0.000 1.164 196 Y CB -0.504 37.821 38.460 -0.226 0.000 0.978 196 Y HN 0.065 nan 8.280 nan 0.000 0.513 197 Y N -1.616 118.617 120.300 -0.111 0.000 2.231 197 Y HA -0.145 4.405 4.550 0.000 0.000 0.294 197 Y C 2.369 178.008 175.900 -0.435 0.000 1.120 197 Y CA 0.537 58.449 58.100 -0.313 0.000 1.141 197 Y CB -0.231 38.136 38.460 -0.155 0.000 1.022 197 Y HN 0.041 nan 8.280 nan 0.000 0.523 198 L N -0.515 120.422 121.223 -0.478 0.000 2.093 198 L HA -0.223 4.117 4.340 0.000 0.000 0.208 198 L C 2.265 178.804 176.870 -0.552 0.000 1.085 198 L CA 1.788 56.165 54.840 -0.772 0.000 0.755 198 L CB -1.412 39.704 42.059 -1.570 0.000 0.904 198 L HN 0.405 nan 8.230 nan 0.000 0.435 199 H N 0.014 118.900 119.070 -0.307 0.000 2.319 199 H HA -0.116 4.440 4.556 0.000 0.000 0.297 199 H C -0.296 174.903 175.328 -0.216 0.000 1.097 199 H CA 1.819 57.768 56.048 -0.165 0.000 1.285 199 H CB -1.384 28.366 29.762 -0.019 0.000 1.368 199 H HN 0.250 nan 8.280 nan 0.000 0.495 200 P HA -0.105 nan 4.420 nan 0.000 0.217 200 P C 1.984 179.173 177.300 -0.185 0.000 1.150 200 P CA 0.776 63.784 63.100 -0.154 0.000 0.832 200 P CB 0.107 31.695 31.700 -0.185 0.000 0.787 201 V N -0.485 119.282 119.914 -0.245 0.000 2.307 201 V HA -0.218 3.902 4.120 0.000 0.000 0.245 201 V C 2.391 178.313 176.094 -0.286 0.000 1.045 201 V CA 1.665 63.806 62.300 -0.264 0.000 1.024 201 V CB -1.278 30.331 31.823 -0.357 0.000 0.651 201 V HN 0.053 nan 8.190 nan 0.000 0.449 202 L N -0.538 120.438 121.223 -0.412 0.000 2.079 202 L HA -0.255 4.085 4.340 0.000 0.000 0.210 202 L C 2.631 179.376 176.870 -0.208 0.000 1.081 202 L CA 1.640 56.199 54.840 -0.469 0.000 0.752 202 L CB -0.626 40.801 42.059 -1.053 0.000 0.896 202 L HN 0.381 nan 8.230 nan 0.000 0.433 203 Q N -0.482 119.203 119.800 -0.192 0.000 2.083 203 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 203 Q C 2.379 178.329 176.000 -0.083 0.000 0.969 203 Q CA 1.065 56.706 55.803 -0.270 0.000 0.838 203 Q CB -0.037 28.380 28.738 -0.535 0.000 0.900 203 Q HN 0.398 nan 8.270 nan 0.000 0.436 204 R N 0.546 120.994 120.500 -0.086 0.000 2.152 204 R HA -0.122 4.218 4.340 0.000 0.000 0.232 204 R C 1.755 178.057 176.300 0.004 0.000 1.117 204 R CA 1.007 57.088 56.100 -0.031 0.000 0.981 204 R CB -0.020 30.254 30.300 -0.044 0.000 0.870 204 R HN 0.389 nan 8.270 nan 0.000 0.451 205 Q N 0.447 120.241 119.800 -0.009 0.000 2.482 205 Q HA -0.034 4.306 4.340 0.000 0.000 0.209 205 Q C -0.287 175.773 176.000 0.100 0.000 0.961 205 Q CA 0.082 55.899 55.803 0.023 0.000 0.945 205 Q CB 0.330 29.060 28.738 -0.014 0.000 1.012 205 Q HN 0.255 nan 8.270 nan 0.000 0.515 206 Q N 0.280 120.172 119.800 0.152 0.000 2.451 206 Q HA -0.198 4.142 4.340 0.000 0.000 0.305 206 Q C -0.966 175.213 176.000 0.298 0.000 1.345 206 Q CA 0.294 56.242 55.803 0.242 0.000 0.854 206 Q CB -1.786 27.053 28.738 0.169 0.000 1.162 206 Q HN 0.411 nan 8.270 nan 0.000 0.440 207 L N -0.102 121.346 121.223 0.375 0.000 2.360 207 L HA 0.450 4.790 4.340 0.000 0.000 0.271 207 L C 0.489 177.666 176.870 0.513 0.000 1.057 207 L CA -0.826 54.265 54.840 0.419 0.000 0.803 207 L CB 0.819 43.094 42.059 0.361 0.000 1.207 207 L HN -0.001 nan 8.230 nan 0.000 0.445 208 D N 1.728 122.353 120.400 0.375 0.000 2.467 208 D HA 0.290 4.930 4.640 0.000 0.000 0.220 208 D C -1.170 175.352 176.300 0.370 0.000 1.103 208 D CA -0.102 54.043 54.000 0.241 0.000 0.886 208 D CB 0.268 41.177 40.800 0.182 0.000 1.025 208 D HN 0.330 nan 8.370 nan 0.000 0.514 209 Y N 0.694 121.157 120.300 0.272 0.000 2.638 209 Y HA 0.844 5.394 4.550 0.000 0.000 0.339 209 Y C -0.468 175.623 175.900 0.318 0.000 1.084 209 Y CA -1.424 56.864 58.100 0.313 0.000 1.068 209 Y CB 1.338 39.947 38.460 0.249 0.000 1.294 209 Y HN 0.230 nan 8.280 nan 0.000 0.480 210 G N 1.936 111.050 108.800 0.525 0.000 2.682 210 G HA2 0.606 4.566 3.960 0.000 0.000 0.300 210 G HA3 0.606 4.566 3.960 0.000 0.000 0.300 210 G C -1.968 173.130 174.900 0.330 0.000 1.391 210 G CA -0.929 44.386 45.100 0.357 0.000 0.990 210 G HN 0.539 nan 8.290 nan 0.000 0.501 211 I N 1.532 122.192 120.570 0.149 0.000 2.336 211 I HA 0.376 4.546 4.170 0.000 0.000 0.292 211 I C -1.064 174.948 176.117 -0.175 0.000 0.991 211 I CA -1.274 60.105 61.300 0.133 0.000 1.227 211 I CB 0.854 39.008 38.000 0.258 0.000 1.366 211 I HN 0.356 nan 8.210 nan 0.000 0.466 212 Y N 4.869 125.194 120.300 0.041 0.000 2.326 212 Y HA 0.433 4.983 4.550 0.000 0.000 0.329 212 Y C 0.060 175.940 175.900 -0.033 0.000 0.973 212 Y CA -0.910 57.210 58.100 0.034 0.000 1.162 212 Y CB 1.963 40.429 38.460 0.010 0.000 1.147 212 Y HN 0.188 nan 8.280 nan 0.000 0.456 213 V N 5.716 125.676 119.914 0.076 0.000 2.350 213 V HA 0.288 4.408 4.120 0.000 0.000 0.276 213 V C -0.218 175.901 176.094 0.041 0.000 1.028 213 V CA -0.627 61.627 62.300 -0.077 0.000 0.860 213 V CB 0.791 32.404 31.823 -0.349 0.000 0.990 213 V HN 0.496 nan 8.190 nan 0.000 0.453 214 I N 4.588 125.213 120.570 0.091 0.000 2.282 214 I HA 0.264 4.434 4.170 0.000 0.000 0.290 214 I C 0.324 176.558 176.117 0.195 0.000 1.090 214 I CA -0.339 61.032 61.300 0.119 0.000 1.231 214 I CB 0.294 38.343 38.000 0.083 0.000 1.434 214 I HN 0.552 nan 8.210 nan 0.000 0.487 215 N N 5.464 124.292 118.700 0.213 0.000 2.408 215 N HA 0.047 4.787 4.740 0.000 0.000 0.257 215 N C -0.111 175.552 175.510 0.254 0.000 1.064 215 N CA -0.110 53.149 53.050 0.348 0.000 0.952 215 N CB 0.798 39.473 38.487 0.312 0.000 1.093 215 N HN 0.517 nan 8.380 nan 0.000 0.490 216 Q N 3.069 123.035 119.800 0.275 0.000 2.296 216 Q HA 0.397 4.738 4.340 0.000 0.000 0.263 216 Q C -0.535 175.582 176.000 0.195 0.000 1.026 216 Q CA -0.735 55.182 55.803 0.189 0.000 0.912 216 Q CB 0.511 29.350 28.738 0.168 0.000 1.198 216 Q HN 0.720 nan 8.270 nan 0.000 0.407 217 A N 3.603 126.519 122.820 0.160 0.000 2.366 217 A HA 0.665 4.986 4.320 0.000 0.000 0.249 217 A C 0.612 178.277 177.584 0.134 0.000 1.084 217 A CA 0.561 52.684 52.037 0.143 0.000 0.794 217 A CB -0.020 19.056 19.000 0.128 0.000 1.034 217 A HN 1.228 nan 8.150 nan 0.000 0.491 218 G N 0.281 109.149 108.800 0.114 0.000 2.728 218 G HA2 -0.068 3.892 3.960 0.000 0.000 0.294 218 G HA3 -0.068 3.892 3.960 0.000 0.000 0.294 218 G C -0.389 174.571 174.900 0.101 0.000 1.342 218 G CA 0.088 45.248 45.100 0.099 0.000 0.866 218 G HN 0.776 nan 8.290 nan 0.000 0.534 219 D N 0.460 120.910 120.400 0.083 0.000 2.571 219 D HA 0.243 4.883 4.640 0.000 0.000 0.239 219 D C 1.387 177.734 176.300 0.078 0.000 1.267 219 D CA 0.873 54.919 54.000 0.076 0.000 0.823 219 D CB 0.512 41.342 40.800 0.051 0.000 1.056 219 D HN 0.793 nan 8.370 nan 0.000 0.494 220 T N -1.856 112.754 114.554 0.093 0.000 2.884 220 T HA 0.412 4.762 4.350 0.000 0.000 0.277 220 T C 0.758 175.548 174.700 0.150 0.000 0.976 220 T CA -0.754 61.394 62.100 0.080 0.000 0.956 220 T CB 1.574 70.458 68.868 0.028 0.000 1.113 220 T HN -0.019 nan 8.240 nan 0.000 0.554 221 I N 1.222 121.878 120.570 0.143 0.000 2.906 221 I HA 0.101 4.271 4.170 0.000 0.000 0.302 221 I C -0.022 176.351 176.117 0.427 0.000 1.220 221 I CA -0.211 61.244 61.300 0.258 0.000 1.441 221 I CB -0.020 38.114 38.000 0.223 0.000 1.336 221 I HN 0.560 nan 8.210 nan 0.000 0.565 222 F N 8.355 128.446 119.950 0.234 0.000 2.506 222 F HA 0.160 4.687 4.527 0.000 0.000 0.351 222 F C 0.511 176.441 175.800 0.217 0.000 1.136 222 F CA 0.144 58.266 58.000 0.203 0.000 1.298 222 F CB 0.280 39.358 39.000 0.130 0.000 1.145 222 F HN 0.509 nan 8.300 nan 0.000 0.593 223 N N 5.227 123.653 118.700 -0.457 0.000 2.727 223 N HA 0.128 4.868 4.740 0.000 0.000 0.252 223 N C 0.831 175.957 175.510 -0.641 0.000 1.283 223 N CA -0.320 52.445 53.050 -0.475 0.000 0.782 223 N CB 0.391 38.458 38.487 -0.700 0.000 1.199 223 N HN 0.870 nan 8.380 nan 0.000 0.520 224 R N 2.006 122.222 120.500 -0.473 0.000 2.115 224 R HA -0.176 4.164 4.340 0.000 0.000 0.239 224 R C 1.541 177.722 176.300 -0.198 0.000 1.133 224 R CA 2.352 58.296 56.100 -0.261 0.000 0.935 224 R CB -0.121 30.219 30.300 0.066 0.000 0.853 224 R HN 0.437 nan 8.270 nan 0.000 0.433 225 A N 0.848 123.546 122.820 -0.204 0.000 1.933 225 A HA -0.196 4.124 4.320 0.000 0.000 0.218 225 A C 2.123 179.658 177.584 -0.082 0.000 1.175 225 A CA 1.704 53.652 52.037 -0.148 0.000 0.628 225 A CB -0.484 18.386 19.000 -0.216 0.000 0.814 225 A HN 0.457 nan 8.150 nan 0.000 0.444 226 K N -0.323 119.957 120.400 -0.200 0.000 2.097 226 K HA -0.019 4.301 4.320 0.000 0.000 0.205 226 K C 1.779 178.291 176.600 -0.147 0.000 1.050 226 K CA 1.131 57.312 56.287 -0.178 0.000 0.938 226 K CB -0.289 32.037 32.500 -0.290 0.000 0.718 226 K HN 0.489 nan 8.250 nan 0.000 0.442 227 L N 0.875 121.988 121.223 -0.183 0.000 2.131 227 L HA -0.177 4.163 4.340 0.000 0.000 0.210 227 L C 2.209 179.066 176.870 -0.022 0.000 1.092 227 L CA 0.872 55.633 54.840 -0.131 0.000 0.759 227 L CB -0.348 41.619 42.059 -0.154 0.000 0.903 227 L HN 0.211 nan 8.230 nan 0.000 0.435 228 L N -0.614 120.640 121.223 0.052 0.000 2.093 228 L HA -0.165 4.176 4.340 0.000 0.000 0.208 228 L C 2.328 179.288 176.870 0.150 0.000 1.085 228 L CA 0.822 55.785 54.840 0.205 0.000 0.755 228 L CB -0.671 41.540 42.059 0.253 0.000 0.904 228 L HN 0.332 nan 8.230 nan 0.000 0.435 229 N N 0.075 118.814 118.700 0.064 0.000 2.120 229 N HA -0.145 4.595 4.740 0.000 0.000 0.188 229 N C 1.929 177.446 175.510 0.011 0.000 1.024 229 N CA 1.155 54.233 53.050 0.046 0.000 0.852 229 N CB -0.442 38.061 38.487 0.027 0.000 1.003 229 N HN 0.077 nan 8.380 nan 0.000 0.424 230 V N 0.858 120.691 119.914 -0.135 0.000 2.287 230 V HA -0.193 3.927 4.120 0.000 0.000 0.248 230 V C 2.418 178.422 176.094 -0.150 0.000 1.053 230 V CA 2.093 64.182 62.300 -0.353 0.000 1.027 230 V CB -1.252 30.236 31.823 -0.558 0.000 0.646 230 V HN 0.363 nan 8.190 nan 0.000 0.447 231 G N -0.932 107.838 108.800 -0.049 0.000 2.440 231 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 231 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 231 G C 1.546 176.389 174.900 -0.094 0.000 1.154 231 G CA 1.109 46.190 45.100 -0.031 0.000 0.767 231 G HN 0.508 nan 8.290 nan 0.000 0.552 232 F N 1.132 120.932 119.950 -0.251 0.000 2.046 232 F HA -0.126 4.401 4.527 0.000 0.000 0.297 232 F C 2.835 178.436 175.800 -0.332 0.000 1.123 232 F CA 2.389 60.058 58.000 -0.552 0.000 1.199 232 F CB -0.419 37.948 39.000 -1.055 0.000 0.972 232 F HN 0.263 nan 8.300 nan 0.000 0.474 233 Q N 0.003 119.793 119.800 -0.016 0.000 2.050 233 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 233 Q C 2.140 178.107 176.000 -0.055 0.000 0.980 233 Q CA 1.954 57.750 55.803 -0.012 0.000 0.840 233 Q CB -0.167 28.702 28.738 0.219 0.000 0.898 233 Q HN 0.423 nan 8.270 nan 0.000 0.424 234 E N 0.002 120.183 120.200 -0.031 0.000 2.106 234 E HA -0.138 4.212 4.350 0.000 0.000 0.192 234 E C 1.875 178.422 176.600 -0.087 0.000 0.984 234 E CA 1.039 57.437 56.400 -0.002 0.000 0.806 234 E CB -0.276 29.445 29.700 0.033 0.000 0.750 234 E HN 0.483 nan 8.360 nan 0.000 0.458 235 A N 1.203 123.841 122.820 -0.303 0.000 1.972 235 A HA -0.118 4.202 4.320 0.000 0.000 0.219 235 A C 2.331 179.920 177.584 0.010 0.000 1.169 235 A CA 0.897 52.637 52.037 -0.496 0.000 0.635 235 A CB -0.677 17.731 19.000 -0.988 0.000 0.810 235 A HN 0.182 nan 8.150 nan 0.000 0.446 236 L N -0.774 120.426 121.223 -0.039 0.000 2.265 236 L HA -0.175 4.165 4.340 0.000 0.000 0.215 236 L C 2.265 179.164 176.870 0.048 0.000 1.117 236 L CA 1.304 56.159 54.840 0.026 0.000 0.782 236 L CB -0.283 41.674 42.059 -0.171 0.000 0.914 236 L HN 0.371 nan 8.230 nan 0.000 0.441 237 K N -0.554 119.876 120.400 0.051 0.000 2.365 237 K HA -0.110 4.210 4.320 0.000 0.000 0.199 237 K C 1.205 177.869 176.600 0.106 0.000 1.045 237 K CA 0.799 57.127 56.287 0.068 0.000 0.962 237 K CB 0.021 32.565 32.500 0.072 0.000 0.759 237 K HN 0.221 nan 8.250 nan 0.000 0.469 238 D N -0.927 119.579 120.400 0.176 0.000 2.201 238 D HA -0.002 4.638 4.640 0.000 0.000 0.209 238 D C -0.262 176.162 176.300 0.207 0.000 0.961 238 D CA 1.028 55.163 54.000 0.224 0.000 0.861 238 D CB 0.298 41.339 40.800 0.402 0.000 0.997 238 D HN 0.002 nan 8.370 nan 0.000 0.486 239 Y N -0.211 120.049 120.300 -0.067 0.000 2.656 239 Y HA 0.212 4.762 4.550 0.000 0.000 0.334 239 Y C -1.496 174.206 175.900 -0.331 0.000 1.179 239 Y CA -1.247 56.665 58.100 -0.312 0.000 1.050 239 Y CB 1.364 39.432 38.460 -0.653 0.000 1.308 239 Y HN -0.341 nan 8.280 nan 0.000 0.456 240 D N 3.348 123.282 120.400 -0.776 0.000 2.688 240 D HA 0.119 4.760 4.640 0.000 0.000 0.228 240 D C -0.875 175.110 176.300 -0.525 0.000 1.116 240 D CA 0.524 54.209 54.000 -0.524 0.000 1.023 240 D CB -0.881 39.661 40.800 -0.429 0.000 1.100 240 D HN 0.325 nan 8.370 nan 0.000 0.487 241 Y N 0.249 120.406 120.300 -0.239 0.000 2.497 241 Y HA 0.029 4.580 4.550 0.000 0.000 0.334 241 Y C 2.166 177.919 175.900 -0.244 0.000 1.199 241 Y CA 0.060 58.000 58.100 -0.267 0.000 1.425 241 Y CB 0.781 38.967 38.460 -0.457 0.000 1.291 241 Y HN 0.058 nan 8.280 nan 0.000 0.562 242 T N -2.287 112.233 114.554 -0.057 0.000 3.091 242 T HA 0.226 4.576 4.350 0.000 0.000 0.277 242 T C -0.275 174.452 174.700 0.045 0.000 0.996 242 T CA -0.317 61.811 62.100 0.046 0.000 0.897 242 T CB -0.350 68.543 68.868 0.042 0.000 1.109 242 T HN 0.571 nan 8.240 nan 0.000 0.534 243 c N 1.211 119.672 118.600 -0.231 0.000 2.686 243 c HA 0.811 5.381 4.570 0.000 0.000 0.318 243 c C -2.098 171.646 174.090 -0.578 0.000 1.160 243 c CA -1.211 55.035 56.329 -0.138 0.000 1.396 243 c CB 0.100 42.617 42.510 0.011 0.000 1.924 243 c HN 0.477 nan 8.230 nan 0.000 0.471 244 F N 4.827 124.747 119.950 -0.051 0.000 2.507 244 F HA 0.560 5.087 4.527 0.000 0.000 0.328 244 F C 0.093 175.620 175.800 -0.456 0.000 1.136 244 F CA -0.743 57.052 58.000 -0.341 0.000 0.930 244 F CB 1.879 40.586 39.000 -0.490 0.000 1.166 244 F HN 0.325 nan 8.300 nan 0.000 0.436 245 V N 4.309 124.039 119.914 -0.307 0.000 2.394 245 V HA 0.339 4.459 4.120 0.000 0.000 0.282 245 V C -0.574 175.324 176.094 -0.327 0.000 1.031 245 V CA -0.728 61.454 62.300 -0.198 0.000 0.881 245 V CB 1.055 32.862 31.823 -0.026 0.000 0.982 245 V HN 0.480 nan 8.190 nan 0.000 0.451 246 F N 3.253 123.289 119.950 0.143 0.000 2.361 246 F HA 0.566 5.093 4.527 0.000 0.000 0.364 246 F C 0.513 176.358 175.800 0.075 0.000 1.117 246 F CA -0.144 57.937 58.000 0.135 0.000 1.071 246 F CB 1.807 40.922 39.000 0.192 0.000 1.188 246 F HN 0.428 nan 8.300 nan 0.000 0.464 247 S N 2.767 118.601 115.700 0.224 0.000 2.532 247 S HA 0.373 4.843 4.470 0.000 0.000 0.299 247 S C -0.767 173.921 174.600 0.148 0.000 1.105 247 S CA -0.955 57.372 58.200 0.212 0.000 1.018 247 S CB 0.689 64.120 63.200 0.384 0.000 1.021 247 S HN 0.481 nan 8.310 nan 0.000 0.483 248 D N 2.508 123.010 120.400 0.170 0.000 2.378 248 D HA 0.015 4.655 4.640 0.000 0.000 0.238 248 D C 1.315 177.681 176.300 0.109 0.000 1.180 248 D CA -0.083 54.008 54.000 0.151 0.000 0.895 248 D CB 1.190 42.104 40.800 0.191 0.000 1.192 248 D HN 0.323 nan 8.370 nan 0.000 0.438 249 V N 1.108 121.059 119.914 0.061 0.000 2.970 249 V HA -0.169 3.951 4.120 0.000 0.000 0.260 249 V C 0.655 176.849 176.094 0.166 0.000 1.100 249 V CA 1.535 63.833 62.300 -0.002 0.000 1.122 249 V CB -0.314 31.568 31.823 0.098 0.000 0.721 249 V HN 0.501 nan 8.190 nan 0.000 0.483 250 D N -0.773 119.696 120.400 0.115 0.000 2.463 250 D HA 0.178 4.818 4.640 0.000 0.000 0.224 250 D C 0.026 176.299 176.300 -0.045 0.000 1.174 250 D CA -0.057 53.882 54.000 -0.103 0.000 0.829 250 D CB -0.272 40.300 40.800 -0.379 0.000 0.993 250 D HN 0.398 nan 8.370 nan 0.000 0.497 251 L N 0.859 122.210 121.223 0.212 0.000 2.333 251 L HA 0.468 4.808 4.340 0.000 0.000 0.280 251 L C -0.743 176.268 176.870 0.234 0.000 1.004 251 L CA -0.945 54.024 54.840 0.216 0.000 0.820 251 L CB 1.929 44.140 42.059 0.253 0.000 1.247 251 L HN -0.061 nan 8.230 nan 0.000 0.416 252 I N 4.847 125.501 120.570 0.139 0.000 2.436 252 I HA 0.392 4.562 4.170 0.000 0.000 0.289 252 I C -2.249 173.866 176.117 -0.002 0.000 1.010 252 I CA -2.403 58.913 61.300 0.027 0.000 1.098 252 I CB 1.820 39.831 38.000 0.018 0.000 1.266 252 I HN 0.289 nan 8.210 nan 0.000 0.434 253 P HA 0.274 nan 4.420 nan 0.000 0.275 253 P C 0.115 177.369 177.300 -0.076 0.000 1.227 253 P CA -0.314 62.792 63.100 0.011 0.000 0.781 253 P CB 1.351 33.094 31.700 0.072 0.000 0.906 254 M N 0.532 120.106 119.600 -0.043 0.000 2.465 254 M HA 0.090 4.570 4.480 0.000 0.000 0.249 254 M C 0.719 176.975 176.300 -0.072 0.000 1.130 254 M CA 0.552 55.804 55.300 -0.080 0.000 1.067 254 M CB 0.057 32.628 32.600 -0.048 0.000 1.394 254 M HN 0.347 nan 8.290 nan 0.000 0.483 255 N N 1.097 119.772 118.700 -0.041 0.000 2.461 255 N HA 0.059 4.800 4.740 0.000 0.000 0.284 255 N C -0.700 174.815 175.510 0.009 0.000 1.049 255 N CA -0.079 52.945 53.050 -0.044 0.000 0.889 255 N CB 1.378 39.836 38.487 -0.049 0.000 1.365 255 N HN 0.061 nan 8.380 nan 0.000 0.499 256 D N 1.634 122.043 120.400 0.015 0.000 2.392 256 D HA -0.107 4.534 4.640 0.000 0.000 0.228 256 D C 0.615 177.023 176.300 0.181 0.000 1.003 256 D CA 0.956 54.989 54.000 0.054 0.000 0.917 256 D CB -0.420 40.388 40.800 0.015 0.000 0.890 256 D HN 0.633 nan 8.370 nan 0.000 0.532 257 H N -0.833 118.245 119.070 0.013 0.000 2.547 257 H HA 0.049 4.605 4.556 0.000 0.000 0.266 257 H C 0.230 175.597 175.328 0.065 0.000 0.988 257 H CA -0.194 55.876 56.048 0.036 0.000 1.147 257 H CB 0.262 30.042 29.762 0.029 0.000 1.365 257 H HN 0.007 nan 8.280 nan 0.000 0.589 258 N N 1.725 120.540 118.700 0.191 0.000 2.482 258 N HA 0.086 4.826 4.740 0.000 0.000 0.242 258 N C -0.711 174.943 175.510 0.239 0.000 1.100 258 N CA -0.185 52.969 53.050 0.173 0.000 0.946 258 N CB 0.350 38.934 38.487 0.161 0.000 1.227 258 N HN 0.160 nan 8.380 nan 0.000 0.508 259 A N 3.924 126.876 122.820 0.220 0.000 2.522 259 A HA 0.036 4.356 4.320 0.000 0.000 0.256 259 A C -0.408 177.328 177.584 0.253 0.000 1.086 259 A CA 0.121 52.295 52.037 0.229 0.000 0.763 259 A CB -0.362 18.790 19.000 0.253 0.000 1.024 259 A HN 0.662 nan 8.150 nan 0.000 0.502 260 Y N 2.983 123.277 120.300 -0.010 0.000 2.903 260 Y HA 0.340 4.890 4.550 0.000 0.000 0.387 260 Y C 0.846 176.727 175.900 -0.031 0.000 1.189 260 Y CA -0.124 57.969 58.100 -0.012 0.000 1.856 260 Y CB -0.387 38.032 38.460 -0.068 0.000 1.917 260 Y HN 0.877 nan 8.280 nan 0.000 0.448 261 R N -2.088 118.443 120.500 0.050 0.000 2.844 261 R HA 0.712 5.052 4.340 0.000 0.000 0.264 261 R C -1.484 174.849 176.300 0.055 0.000 1.077 261 R CA -0.799 55.271 56.100 -0.050 0.000 0.953 261 R CB -0.017 30.046 30.300 -0.395 0.000 1.272 261 R HN 0.038 nan 8.270 nan 0.000 0.447 262 c N 0.232 118.840 118.600 0.013 0.000 2.382 262 c HA 0.768 5.338 4.570 0.000 0.000 0.363 262 c C -0.472 173.589 174.090 -0.049 0.000 1.213 262 c CA -0.166 56.253 56.329 0.149 0.000 2.363 262 c CB -0.200 42.415 42.510 0.175 0.000 2.397 262 c HN 0.530 nan 8.230 nan 0.000 0.573 263 F N -0.011 120.004 119.950 0.109 0.000 2.679 263 F HA 0.376 4.903 4.527 0.000 0.000 0.341 263 F C 1.585 177.446 175.800 0.101 0.000 1.095 263 F CA -0.597 57.463 58.000 0.100 0.000 1.004 263 F CB 0.790 39.841 39.000 0.085 0.000 1.388 263 F HN 0.584 nan 8.300 nan 0.000 0.505 264 S N -0.986 114.880 115.700 0.277 0.000 2.469 264 S HA -0.006 4.464 4.470 0.000 0.000 0.238 264 S C 0.345 175.043 174.600 0.164 0.000 0.998 264 S CA 0.728 59.033 58.200 0.175 0.000 0.957 264 S CB -0.252 63.030 63.200 0.135 0.000 0.764 264 S HN 0.528 nan 8.310 nan 0.000 0.514 265 Q N 0.889 120.808 119.800 0.197 0.000 2.433 265 Q HA 0.542 4.882 4.340 0.000 0.000 0.279 265 Q C -3.116 172.991 176.000 0.178 0.000 1.105 265 Q CA -2.574 53.310 55.803 0.136 0.000 0.815 265 Q CB 1.389 30.177 28.738 0.084 0.000 1.403 265 Q HN 0.047 nan 8.270 nan 0.000 0.435 266 P HA 0.017 nan 4.420 nan 0.000 0.262 266 P C -0.495 176.964 177.300 0.266 0.000 1.182 266 P CA 0.181 63.414 63.100 0.222 0.000 0.761 266 P CB 0.439 32.193 31.700 0.089 0.000 0.795 267 R N 2.575 123.270 120.500 0.324 0.000 2.295 267 R HA 0.272 4.612 4.340 0.000 0.000 0.324 267 R C -0.620 175.814 176.300 0.224 0.000 0.968 267 R CA -0.409 55.803 56.100 0.188 0.000 0.837 267 R CB 0.085 30.456 30.300 0.120 0.000 1.133 267 R HN 0.536 nan 8.270 nan 0.000 0.450 268 H N 5.452 124.565 119.070 0.070 0.000 2.552 268 H HA 0.245 4.802 4.556 0.000 0.000 0.311 268 H C 0.354 175.598 175.328 -0.140 0.000 1.071 268 H CA -0.320 55.668 56.048 -0.099 0.000 1.307 268 H CB 0.979 30.762 29.762 0.035 0.000 1.416 268 H HN 0.670 nan 8.280 nan 0.000 0.464 269 I N 2.818 123.152 120.570 -0.393 0.000 2.810 269 I HA -0.105 4.065 4.170 0.000 0.000 0.262 269 I C 1.122 177.023 176.117 -0.359 0.000 1.131 269 I CA 0.292 61.377 61.300 -0.359 0.000 1.453 269 I CB 0.216 37.979 38.000 -0.395 0.000 1.161 269 I HN 0.467 nan 8.210 nan 0.000 0.444 270 S N 1.930 117.380 115.700 -0.415 0.000 4.087 270 S HA 0.161 4.631 4.470 0.000 0.000 0.213 270 S C 1.109 175.551 174.600 -0.263 0.000 1.415 270 S CA -0.453 57.629 58.200 -0.198 0.000 0.893 270 S CB -0.212 62.973 63.200 -0.024 0.000 1.529 270 S HN 0.278 nan 8.310 nan 0.000 0.457 271 V N -1.260 118.497 119.914 -0.261 0.000 2.719 271 V HA 0.446 4.566 4.120 0.000 0.000 0.252 271 V C 1.004 177.125 176.094 0.045 0.000 1.065 271 V CA 0.797 63.019 62.300 -0.130 0.000 1.086 271 V CB -0.817 30.948 31.823 -0.097 0.000 0.700 271 V HN 0.845 nan 8.190 nan 0.000 0.467 272 A N 0.899 123.754 122.820 0.058 0.000 2.978 272 A HA 0.756 5.076 4.320 0.000 0.000 0.341 272 A C -0.168 177.466 177.584 0.083 0.000 1.105 272 A CA -0.502 51.602 52.037 0.111 0.000 0.819 272 A CB -0.026 19.066 19.000 0.153 0.000 1.080 272 A HN 0.436 nan 8.150 nan 0.000 0.476 273 M N 1.432 121.058 119.600 0.043 0.000 2.211 273 M HA 0.151 4.631 4.480 0.000 0.000 0.356 273 M C 1.072 177.122 176.300 -0.416 0.000 1.216 273 M CA -0.453 54.789 55.300 -0.097 0.000 1.134 273 M CB 0.891 33.458 32.600 -0.054 0.000 1.564 273 M HN 0.715 nan 8.290 nan 0.000 0.463 274 D N 2.503 122.535 120.400 -0.614 0.000 2.149 274 D HA -0.247 4.393 4.640 0.000 0.000 0.198 274 D C 1.323 177.207 176.300 -0.693 0.000 0.990 274 D CA 1.716 55.025 54.000 -1.151 0.000 0.839 274 D CB -0.461 39.946 40.800 -0.654 0.000 0.948 274 D HN 0.720 nan 8.370 nan 0.000 0.460 275 K N -0.201 119.877 120.400 -0.536 0.000 2.442 275 K HA -0.055 4.265 4.320 0.000 0.000 0.198 275 K C 0.778 177.056 176.600 -0.537 0.000 1.042 275 K CA 0.649 56.600 56.287 -0.561 0.000 0.958 275 K CB -0.496 31.555 32.500 -0.748 0.000 0.766 275 K HN 0.237 nan 8.250 nan 0.000 0.474 276 F N 1.039 120.823 119.950 -0.277 0.000 2.772 276 F HA 0.317 4.844 4.527 0.000 0.000 0.302 276 F C 0.783 176.473 175.800 -0.184 0.000 1.136 276 F CA -0.403 57.468 58.000 -0.215 0.000 1.322 276 F CB 1.244 40.105 39.000 -0.233 0.000 0.967 276 F HN 0.244 nan 8.300 nan 0.000 0.513 277 G N 0.197 108.934 108.800 -0.104 0.000 2.249 277 G HA2 -0.367 3.593 3.960 0.000 0.000 0.273 277 G HA3 -0.367 3.593 3.960 0.000 0.000 0.273 277 G C 0.280 175.243 174.900 0.106 0.000 1.036 277 G CA 0.089 45.177 45.100 -0.020 0.000 0.824 277 G HN 0.511 nan 8.290 nan 0.000 0.504 278 F N -1.654 118.325 119.950 0.049 0.000 3.091 278 F HA -0.202 4.325 4.527 0.000 0.000 0.288 278 F C 1.096 176.922 175.800 0.042 0.000 0.907 278 F CA 1.726 59.748 58.000 0.037 0.000 1.028 278 F CB -1.998 37.009 39.000 0.012 0.000 1.022 278 F HN 1.370 nan 8.300 nan 0.000 0.665 279 S N -1.809 113.973 115.700 0.137 0.000 2.643 279 S HA 0.786 5.256 4.470 0.000 0.000 0.270 279 S C -0.615 174.011 174.600 0.043 0.000 1.166 279 S CA -1.464 56.792 58.200 0.094 0.000 0.815 279 S CB 1.577 64.823 63.200 0.076 0.000 1.139 279 S HN 0.238 nan 8.310 nan 0.000 0.472 280 L N 2.226 123.450 121.223 0.002 0.000 2.416 280 L HA 0.326 4.666 4.340 0.000 0.000 0.272 280 L C -0.962 175.752 176.870 -0.260 0.000 1.161 280 L CA -1.703 53.079 54.840 -0.096 0.000 0.845 280 L CB 0.666 42.707 42.059 -0.031 0.000 1.119 280 L HN 0.669 nan 8.230 nan 0.000 0.464 281 P HA -0.114 nan 4.420 nan 0.000 0.219 281 P C -0.764 176.443 177.300 -0.155 0.000 1.150 281 P CA 1.317 64.064 63.100 -0.588 0.000 0.814 281 P CB 0.128 31.058 31.700 -1.283 0.000 0.787 282 Y N -4.852 115.287 120.300 -0.269 0.000 2.604 282 Y HA 0.382 4.932 4.550 0.000 0.000 0.331 282 Y C 1.049 176.887 175.900 -0.105 0.000 1.158 282 Y CA -1.279 56.727 58.100 -0.158 0.000 1.056 282 Y CB 0.197 38.562 38.460 -0.160 0.000 1.330 282 Y HN -0.281 nan 8.280 nan 0.000 0.457 283 V N -1.057 118.870 119.914 0.022 0.000 2.568 283 V HA -0.216 3.904 4.120 0.000 0.000 0.253 283 V C 0.929 176.936 176.094 -0.144 0.000 1.072 283 V CA 2.080 64.356 62.300 -0.041 0.000 1.084 283 V CB -0.660 31.164 31.823 0.002 0.000 0.676 283 V HN 0.929 nan 8.190 nan 0.000 0.469 284 Q N -0.858 118.810 119.800 -0.220 0.000 2.246 284 Q HA 0.209 4.549 4.340 0.000 0.000 0.202 284 Q C 0.054 175.604 176.000 -0.749 0.000 0.883 284 Q CA -0.434 54.931 55.803 -0.730 0.000 0.952 284 Q CB 0.167 28.253 28.738 -1.086 0.000 1.078 284 Q HN 0.771 nan 8.270 nan 0.000 0.493 285 Y N 0.255 120.009 120.300 -0.910 0.000 2.569 285 Y HA -0.065 4.485 4.550 0.000 0.000 0.332 285 Y C -0.146 175.343 175.900 -0.683 0.000 1.120 285 Y CA -0.060 57.413 58.100 -1.045 0.000 1.416 285 Y CB 0.170 37.870 38.460 -1.268 0.000 1.210 285 Y HN 0.059 nan 8.280 nan 0.000 0.528 286 F N 5.244 124.433 119.950 -1.269 0.000 2.791 286 F HA 0.489 5.016 4.527 0.000 0.000 0.316 286 F C 0.649 175.867 175.800 -0.970 0.000 1.134 286 F CA -0.482 56.809 58.000 -1.181 0.000 1.222 286 F CB -0.075 38.612 39.000 -0.522 0.000 1.034 286 F HN 0.602 nan 8.300 nan 0.000 0.516 287 G N -0.455 107.461 108.800 -1.473 0.000 2.535 287 G HA2 0.473 4.434 3.960 0.000 0.000 0.303 287 G HA3 0.473 4.434 3.960 0.000 0.000 0.303 287 G C 0.706 175.433 174.900 -0.289 0.000 1.237 287 G CA 0.122 44.786 45.100 -0.726 0.000 0.986 287 G HN 0.811 nan 8.290 nan 0.000 0.494 288 G N -1.826 106.962 108.800 -0.021 0.000 4.315 288 G HA2 -0.141 3.820 3.960 0.000 0.000 0.280 288 G HA3 -0.141 3.820 3.960 0.000 0.000 0.280 288 G C -0.100 174.825 174.900 0.042 0.000 1.649 288 G CA 0.533 45.697 45.100 0.107 0.000 1.108 288 G HN 1.705 nan 8.290 nan 0.000 0.667 289 V N 1.702 121.599 119.914 -0.029 0.000 2.577 289 V HA 0.765 4.886 4.120 0.000 0.000 0.303 289 V C 0.130 176.112 176.094 -0.187 0.000 1.042 289 V CA 0.296 62.559 62.300 -0.062 0.000 0.872 289 V CB 1.490 33.279 31.823 -0.056 0.000 0.998 289 V HN 1.758 nan 8.190 nan 0.000 0.423 290 S N 2.881 118.499 115.700 -0.137 0.000 2.638 290 S HA 0.982 5.453 4.470 0.000 0.000 0.274 290 S C -0.817 173.829 174.600 0.077 0.000 1.157 290 S CA -0.378 57.727 58.200 -0.160 0.000 0.826 290 S CB 2.371 65.240 63.200 -0.552 0.000 1.139 290 S HN 1.684 nan 8.310 nan 0.000 0.474 291 A N 0.788 123.710 122.820 0.170 0.000 2.381 291 A HA 0.785 5.105 4.320 0.000 0.000 0.299 291 A C -1.736 176.084 177.584 0.394 0.000 1.049 291 A CA -0.541 51.640 52.037 0.241 0.000 0.715 291 A CB 0.901 19.988 19.000 0.145 0.000 1.222 291 A HN 0.685 nan 8.150 nan 0.000 0.428 292 L N 1.775 123.289 121.223 0.485 0.000 2.386 292 L HA 0.592 4.932 4.340 0.000 0.000 0.271 292 L C 0.898 178.052 176.870 0.473 0.000 0.993 292 L CA -0.092 55.053 54.840 0.508 0.000 0.819 292 L CB 2.021 44.474 42.059 0.656 0.000 1.294 292 L HN 0.852 nan 8.230 nan 0.000 0.414 293 S N 1.421 117.350 115.700 0.381 0.000 2.608 293 S HA 0.186 4.656 4.470 0.000 0.000 0.261 293 S C 1.157 176.041 174.600 0.473 0.000 1.314 293 S CA -0.221 58.194 58.200 0.359 0.000 0.992 293 S CB 0.721 64.074 63.200 0.254 0.000 0.935 293 S HN 0.694 nan 8.310 nan 0.000 0.564 294 K N 0.183 120.892 120.400 0.516 0.000 2.032 294 K HA -0.188 4.132 4.320 0.000 0.000 0.209 294 K C 2.128 178.961 176.600 0.390 0.000 1.048 294 K CA 1.617 58.255 56.287 0.585 0.000 0.927 294 K CB -0.258 32.548 32.500 0.510 0.000 0.712 294 K HN 0.564 nan 8.250 nan 0.000 0.441 295 Q N 0.700 120.664 119.800 0.273 0.000 2.084 295 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 295 Q C 2.092 178.186 176.000 0.157 0.000 0.978 295 Q CA 1.594 57.508 55.803 0.185 0.000 0.844 295 Q CB -0.246 28.574 28.738 0.137 0.000 0.898 295 Q HN 0.485 nan 8.270 nan 0.000 0.426 296 Q N -0.699 119.214 119.800 0.188 0.000 2.096 296 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 296 Q C 1.845 177.914 176.000 0.115 0.000 0.982 296 Q CA 1.349 57.241 55.803 0.148 0.000 0.850 296 Q CB -0.245 28.612 28.738 0.199 0.000 0.901 296 Q HN 0.288 nan 8.270 nan 0.000 0.422 297 F N 0.855 120.806 119.950 0.001 0.000 2.075 297 F HA -0.187 4.340 4.527 0.000 0.000 0.297 297 F C 1.755 177.375 175.800 -0.301 0.000 1.113 297 F CA 1.267 59.131 58.000 -0.226 0.000 1.218 297 F CB -0.088 38.649 39.000 -0.439 0.000 0.984 297 F HN -0.025 nan 8.300 nan 0.000 0.472 298 L N -0.658 120.555 121.223 -0.016 0.000 2.079 298 L HA -0.252 4.089 4.340 0.000 0.000 0.210 298 L C 2.296 179.098 176.870 -0.113 0.000 1.081 298 L CA 1.756 56.556 54.840 -0.065 0.000 0.752 298 L CB -1.226 40.889 42.059 0.092 0.000 0.896 298 L HN 0.144 nan 8.230 nan 0.000 0.433 299 T N 0.642 115.156 114.554 -0.067 0.000 2.803 299 T HA -0.135 4.215 4.350 0.000 0.000 0.269 299 T C 1.558 176.190 174.700 -0.113 0.000 1.052 299 T CA 1.468 63.529 62.100 -0.063 0.000 1.136 299 T CB -0.220 68.632 68.868 -0.026 0.000 0.864 299 T HN 0.495 nan 8.240 nan 0.000 0.467 300 I N -1.184 119.269 120.570 -0.194 0.000 3.861 300 I HA 0.398 4.568 4.170 0.000 0.000 0.329 300 I C 0.416 176.365 176.117 -0.280 0.000 1.321 300 I CA -0.267 60.908 61.300 -0.208 0.000 1.126 300 I CB -0.402 37.469 38.000 -0.214 0.000 1.018 300 I HN 0.001 nan 8.210 nan 0.000 0.407 301 N N 2.456 120.967 118.700 -0.316 0.000 2.758 301 N HA -0.152 4.588 4.740 0.000 0.000 0.248 301 N C 0.609 175.795 175.510 -0.541 0.000 1.076 301 N CA 0.990 53.847 53.050 -0.321 0.000 0.696 301 N CB -1.247 37.133 38.487 -0.178 0.000 0.979 301 N HN 1.021 nan 8.380 nan 0.000 0.550 302 G N -1.324 106.821 108.800 -1.093 0.000 2.598 302 G HA2 -0.281 3.679 3.960 0.000 0.000 0.269 302 G HA3 -0.281 3.679 3.960 0.000 0.000 0.269 302 G C -0.139 174.206 174.900 -0.925 0.000 1.289 302 G CA 0.238 44.194 45.100 -1.907 0.000 0.926 302 G HN 0.403 nan 8.290 nan 0.000 0.567 303 F N 2.466 122.059 119.950 -0.596 0.000 2.403 303 F HA 0.596 5.123 4.527 0.000 0.000 0.326 303 F C -1.200 174.457 175.800 -0.239 0.000 1.081 303 F CA -2.370 55.409 58.000 -0.368 0.000 1.041 303 F CB 0.780 39.590 39.000 -0.316 0.000 1.234 303 F HN 0.336 nan 8.300 nan 0.000 0.503 304 P HA 0.072 nan 4.420 nan 0.000 0.269 304 P C -0.330 176.978 177.300 0.013 0.000 1.209 304 P CA -0.002 63.128 63.100 0.049 0.000 0.776 304 P CB 1.066 32.867 31.700 0.167 0.000 0.876 305 N N 1.099 119.792 118.700 -0.012 0.000 2.282 305 N HA -0.011 4.729 4.740 0.000 0.000 0.185 305 N C 0.848 176.210 175.510 -0.247 0.000 1.099 305 N CA 0.395 53.377 53.050 -0.113 0.000 0.878 305 N CB -0.099 38.364 38.487 -0.040 0.000 0.993 305 N HN 0.625 nan 8.380 nan 0.000 0.481 306 N N -0.877 117.749 118.700 -0.123 0.000 2.320 306 N HA 0.021 4.761 4.740 0.000 0.000 0.237 306 N C -0.888 174.434 175.510 -0.313 0.000 1.129 306 N CA -0.365 52.577 53.050 -0.181 0.000 0.854 306 N CB -0.037 38.458 38.487 0.012 0.000 1.083 306 N HN -0.034 nan 8.380 nan 0.000 0.504 307 Y N 1.159 121.222 120.300 -0.394 0.000 2.594 307 Y HA 0.292 4.842 4.550 0.000 0.000 0.342 307 Y C -0.717 174.993 175.900 -0.317 0.000 1.010 307 Y CA -0.883 57.070 58.100 -0.245 0.000 1.270 307 Y CB 0.059 38.392 38.460 -0.211 0.000 1.125 307 Y HN 0.158 nan 8.280 nan 0.000 0.513 308 W N 2.635 123.971 121.300 0.059 0.000 2.390 308 W HA 0.591 5.251 4.660 0.000 0.000 0.312 308 W C 0.542 177.132 176.519 0.118 0.000 1.123 308 W CA -0.174 57.216 57.345 0.076 0.000 1.202 308 W CB 1.345 30.831 29.460 0.044 0.000 1.251 308 W HN 0.841 nan 8.180 nan 0.000 0.511 309 G N 1.973 111.005 108.800 0.385 0.000 2.757 309 G HA2 -0.274 3.686 3.960 0.000 0.000 0.638 309 G HA3 -0.274 3.686 3.960 0.000 0.000 0.638 309 G C -1.240 173.866 174.900 0.343 0.000 1.344 309 G CA -1.118 44.196 45.100 0.357 0.000 0.855 309 G HN 0.737 nan 8.290 nan 0.000 0.537 310 W N 1.167 122.565 121.300 0.163 0.000 2.210 310 W HA 0.502 5.162 4.660 0.000 0.000 0.330 310 W C 0.867 177.442 176.519 0.093 0.000 1.334 310 W CA 2.061 59.485 57.345 0.131 0.000 1.227 310 W CB 0.484 30.009 29.460 0.108 0.000 1.178 310 W HN 2.362 nan 8.180 nan 0.000 0.560 311 G N 3.182 111.473 108.800 -0.848 0.000 2.785 311 G HA2 0.382 4.342 3.960 0.000 0.000 0.686 311 G HA3 0.382 4.342 3.960 0.000 0.000 0.686 311 G C 0.508 175.170 174.900 -0.396 0.000 1.155 311 G CA -0.004 44.526 45.100 -0.950 0.000 0.760 311 G HN 2.073 nan 8.290 nan 0.000 0.624 312 G N 0.725 109.280 108.800 -0.407 0.000 2.347 312 G HA2 -0.218 3.742 3.960 0.000 0.000 0.247 312 G HA3 -0.218 3.742 3.960 0.000 0.000 0.247 312 G C 1.434 176.032 174.900 -0.504 0.000 1.037 312 G CA 1.518 46.467 45.100 -0.252 0.000 0.622 312 G HN 2.260 nan 8.290 nan 0.000 0.521 313 E N 2.097 121.886 120.200 -0.685 0.000 2.153 313 E HA -0.150 4.200 4.350 0.000 0.000 0.194 313 E C 1.784 177.979 176.600 -0.675 0.000 0.988 313 E CA 2.059 57.831 56.400 -1.047 0.000 0.811 313 E CB -0.636 28.646 29.700 -0.696 0.000 0.746 313 E HN 0.593 nan 8.360 nan 0.000 0.466 314 D N 1.155 121.273 120.400 -0.470 0.000 2.183 314 D HA -0.167 4.473 4.640 0.000 0.000 0.203 314 D C 1.284 177.446 176.300 -0.230 0.000 0.969 314 D CA 0.898 54.687 54.000 -0.352 0.000 0.842 314 D CB -0.496 40.115 40.800 -0.314 0.000 0.957 314 D HN 0.126 nan 8.370 nan 0.000 0.484 315 D N 0.852 121.129 120.400 -0.207 0.000 2.149 315 D HA -0.150 4.490 4.640 0.000 0.000 0.201 315 D C 1.686 177.924 176.300 -0.103 0.000 0.972 315 D CA 0.816 54.761 54.000 -0.092 0.000 0.835 315 D CB -0.219 40.550 40.800 -0.052 0.000 0.966 315 D HN 0.332 nan 8.370 nan 0.000 0.476 316 D N 0.918 121.170 120.400 -0.247 0.000 2.117 316 D HA -0.129 4.511 4.640 0.000 0.000 0.197 316 D C 2.303 178.463 176.300 -0.232 0.000 0.987 316 D CA 0.587 54.454 54.000 -0.222 0.000 0.829 316 D CB 0.048 40.597 40.800 -0.419 0.000 0.961 316 D HN 0.182 nan 8.370 nan 0.000 0.460 317 I N 0.246 120.631 120.570 -0.309 0.000 2.226 317 I HA -0.244 3.927 4.170 0.000 0.000 0.245 317 I C 2.429 178.350 176.117 -0.328 0.000 1.100 317 I CA 0.736 61.851 61.300 -0.308 0.000 1.374 317 I CB -0.411 37.316 38.000 -0.455 0.000 1.057 317 I HN 0.019 nan 8.210 nan 0.000 0.413 318 F N 2.307 121.991 119.950 -0.444 0.000 2.095 318 F HA -0.282 4.245 4.527 0.000 0.000 0.298 318 F C 2.312 177.798 175.800 -0.523 0.000 1.104 318 F CA 1.829 59.489 58.000 -0.567 0.000 1.232 318 F CB -0.418 38.334 39.000 -0.414 0.000 0.987 318 F HN 0.071 nan 8.300 nan 0.000 0.475 319 N N 0.809 119.282 118.700 -0.379 0.000 2.069 319 N HA -0.176 4.564 4.740 0.000 0.000 0.191 319 N C 1.932 176.838 175.510 -1.007 0.000 1.031 319 N CA 1.671 54.253 53.050 -0.780 0.000 0.852 319 N CB -0.525 37.678 38.487 -0.474 0.000 1.018 319 N HN 0.384 nan 8.380 nan 0.000 0.423 320 R N 0.553 120.756 120.500 -0.497 0.000 2.083 320 R HA -0.050 4.290 4.340 0.000 0.000 0.237 320 R C 2.344 178.449 176.300 -0.325 0.000 1.137 320 R CA 0.976 56.913 56.100 -0.271 0.000 0.951 320 R CB -0.624 29.575 30.300 -0.169 0.000 0.851 320 R HN 0.226 nan 8.270 nan 0.000 0.434 321 L N 0.227 121.183 121.223 -0.444 0.000 2.012 321 L HA -0.205 4.135 4.340 0.000 0.000 0.210 321 L C 2.470 179.079 176.870 -0.435 0.000 1.073 321 L CA 1.171 55.759 54.840 -0.421 0.000 0.748 321 L CB -0.522 41.205 42.059 -0.554 0.000 0.891 321 L HN 0.046 nan 8.230 nan 0.000 0.431 322 V N -0.704 118.805 119.914 -0.674 0.000 2.427 322 V HA -0.278 3.842 4.120 0.000 0.000 0.248 322 V C 2.170 178.127 176.094 -0.229 0.000 1.051 322 V CA 1.780 63.751 62.300 -0.547 0.000 1.048 322 V CB -0.614 30.740 31.823 -0.783 0.000 0.666 322 V HN 0.318 nan 8.190 nan 0.000 0.456 323 F N -0.532 119.292 119.950 -0.210 0.000 2.365 323 F HA -0.063 4.464 4.527 0.000 0.000 0.300 323 F C 2.127 177.857 175.800 -0.117 0.000 1.090 323 F CA 0.361 58.279 58.000 -0.135 0.000 1.408 323 F CB 0.015 38.947 39.000 -0.113 0.000 1.060 323 F HN 0.043 nan 8.300 nan 0.000 0.534 324 R N 0.541 121.053 120.500 0.020 0.000 2.480 324 R HA 0.190 4.530 4.340 0.000 0.000 0.277 324 R C 1.225 177.504 176.300 -0.036 0.000 1.008 324 R CA 0.493 56.584 56.100 -0.014 0.000 1.090 324 R CB -0.292 29.980 30.300 -0.046 0.000 1.234 324 R HN 0.328 nan 8.270 nan 0.000 0.549 325 G N 1.086 109.862 108.800 -0.040 0.000 2.148 325 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 325 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 325 G C 0.241 175.101 174.900 -0.067 0.000 0.981 325 G CA 0.456 45.531 45.100 -0.043 0.000 0.670 325 G HN 0.266 nan 8.290 nan 0.000 0.528 326 M N 0.653 120.184 119.600 -0.114 0.000 2.471 326 M HA 0.607 5.087 4.480 0.000 0.000 0.309 326 M C 0.773 176.974 176.300 -0.164 0.000 1.186 326 M CA -0.122 55.108 55.300 -0.116 0.000 1.008 326 M CB 1.804 34.333 32.600 -0.118 0.000 1.551 326 M HN 0.468 nan 8.290 nan 0.000 0.477 327 S N 0.445 116.077 115.700 -0.114 0.000 2.634 327 S HA 0.697 5.168 4.470 0.000 0.000 0.296 327 S C -0.710 173.841 174.600 -0.081 0.000 1.104 327 S CA -1.065 57.071 58.200 -0.106 0.000 0.920 327 S CB 1.298 64.474 63.200 -0.039 0.000 1.111 327 S HN 0.476 nan 8.310 nan 0.000 0.493 328 I N 2.426 122.971 120.570 -0.042 0.000 2.342 328 I HA 0.380 4.551 4.170 0.000 0.000 0.291 328 I C 0.663 176.816 176.117 0.060 0.000 1.010 328 I CA -0.081 61.237 61.300 0.031 0.000 1.308 328 I CB 0.920 38.987 38.000 0.112 0.000 1.400 328 I HN 0.825 nan 8.210 nan 0.000 0.488 329 S N 8.039 123.771 115.700 0.053 0.000 2.541 329 S HA 0.675 5.145 4.470 0.000 0.000 0.283 329 S C -0.265 174.296 174.600 -0.065 0.000 1.196 329 S CA -0.549 57.631 58.200 -0.033 0.000 1.062 329 S CB 0.995 64.134 63.200 -0.102 0.000 1.009 329 S HN 0.641 nan 8.310 nan 0.000 0.502 330 R N 2.776 123.218 120.500 -0.096 0.000 2.668 330 R HA 0.501 4.841 4.340 0.000 0.000 0.272 330 R C -2.616 173.614 176.300 -0.116 0.000 1.019 330 R CA -1.640 54.405 56.100 -0.092 0.000 0.894 330 R CB 1.835 32.144 30.300 0.015 0.000 1.228 330 R HN 0.545 nan 8.270 nan 0.000 0.460 331 P HA 0.078 nan 4.420 nan 0.000 0.279 331 P C -1.022 176.265 177.300 -0.021 0.000 1.282 331 P CA -0.531 62.531 63.100 -0.062 0.000 0.788 331 P CB 0.441 32.118 31.700 -0.038 0.000 1.139 332 N N -1.237 117.466 118.700 0.006 0.000 2.317 332 N HA 0.166 4.906 4.740 0.000 0.000 0.245 332 N C 1.143 176.664 175.510 0.018 0.000 1.294 332 N CA -0.033 53.025 53.050 0.015 0.000 0.924 332 N CB -0.522 37.977 38.487 0.021 0.000 1.186 332 N HN 0.383 nan 8.380 nan 0.000 0.495 333 A N -0.149 122.687 122.820 0.026 0.000 2.019 333 A HA -0.081 4.239 4.320 0.000 0.000 0.219 333 A C 1.931 179.539 177.584 0.040 0.000 1.164 333 A CA 1.493 53.554 52.037 0.040 0.000 0.644 333 A CB -0.909 18.120 19.000 0.049 0.000 0.805 333 A HN 0.473 nan 8.150 nan 0.000 0.449 334 V N -0.906 119.019 119.914 0.019 0.000 2.346 334 V HA -0.149 3.971 4.120 0.000 0.000 0.244 334 V C 2.507 178.602 176.094 0.001 0.000 1.037 334 V CA 1.667 63.966 62.300 -0.000 0.000 1.029 334 V CB -0.586 31.224 31.823 -0.021 0.000 0.663 334 V HN 0.334 nan 8.190 nan 0.000 0.454 335 V N 1.086 121.006 119.914 0.010 0.000 2.490 335 V HA -0.131 3.989 4.120 0.000 0.000 0.250 335 V C 2.273 178.387 176.094 0.033 0.000 1.061 335 V CA 2.034 64.348 62.300 0.023 0.000 1.064 335 V CB -1.018 30.841 31.823 0.061 0.000 0.670 335 V HN 0.621 nan 8.190 nan 0.000 0.461 336 G N 0.302 109.118 108.800 0.027 0.000 3.181 336 G HA2 0.035 3.995 3.960 0.000 0.000 0.219 336 G HA3 0.035 3.995 3.960 0.000 0.000 0.219 336 G C 0.703 175.629 174.900 0.044 0.000 1.182 336 G CA 0.553 45.664 45.100 0.019 0.000 0.791 336 G HN 0.566 nan 8.290 nan 0.000 0.537 337 T N -0.890 113.706 114.554 0.069 0.000 2.888 337 T HA 0.468 4.818 4.350 0.000 0.000 0.301 337 T C -0.084 174.675 174.700 0.099 0.000 1.001 337 T CA -0.081 62.097 62.100 0.131 0.000 1.147 337 T CB 1.570 70.533 68.868 0.159 0.000 0.931 337 T HN -0.094 nan 8.240 nan 0.000 0.541 338 T N 3.471 118.085 114.554 0.101 0.000 2.900 338 T HA 0.512 4.862 4.350 0.000 0.000 0.295 338 T C -0.207 174.527 174.700 0.057 0.000 1.044 338 T CA -0.945 61.198 62.100 0.071 0.000 0.995 338 T CB 1.501 70.413 68.868 0.073 0.000 1.072 338 T HN 0.573 nan 8.240 nan 0.000 0.473 339 R N 1.773 122.316 120.500 0.072 0.000 2.346 339 R HA 0.346 4.686 4.340 0.000 0.000 0.311 339 R C -0.498 175.898 176.300 0.160 0.000 0.983 339 R CA -0.749 55.417 56.100 0.110 0.000 0.880 339 R CB 1.140 31.511 30.300 0.118 0.000 1.100 339 R HN 0.656 nan 8.270 nan 0.000 0.453 340 H N 4.343 123.408 119.070 -0.008 0.000 2.459 340 H HA 0.270 4.826 4.556 0.000 0.000 0.332 340 H C -0.414 174.817 175.328 -0.162 0.000 1.094 340 H CA -0.660 55.330 56.048 -0.097 0.000 1.224 340 H CB 1.002 30.662 29.762 -0.170 0.000 1.449 340 H HN 0.503 nan 8.280 nan 0.000 0.484 341 I N 6.032 126.063 120.570 -0.898 0.000 2.421 341 I HA 0.098 4.268 4.170 0.000 0.000 0.291 341 I C 0.814 176.517 176.117 -0.690 0.000 1.089 341 I CA -0.146 60.576 61.300 -0.964 0.000 1.354 341 I CB 0.214 37.382 38.000 -1.387 0.000 1.413 341 I HN 0.388 nan 8.210 nan 0.000 0.513 342 R N 5.476 125.811 120.500 -0.275 0.000 2.537 342 R HA 0.105 4.445 4.340 0.000 0.000 0.281 342 R C -0.493 175.764 176.300 -0.071 0.000 0.988 342 R CA 0.319 56.337 56.100 -0.138 0.000 1.077 342 R CB 0.019 30.293 30.300 -0.044 0.000 0.932 342 R HN 0.666 nan 8.270 nan 0.000 0.409 343 H N -1.655 117.429 119.070 0.024 0.000 3.016 343 H HA 0.367 4.923 4.556 0.000 0.000 0.362 343 H C -0.903 174.451 175.328 0.043 0.000 1.233 343 H CA -1.116 54.972 56.048 0.067 0.000 1.124 343 H CB 0.791 30.656 29.762 0.172 0.000 1.850 343 H HN 0.509 nan 8.280 nan 0.000 0.549 344 S N 0.986 116.802 115.700 0.194 0.000 2.645 344 S HA 0.395 4.865 4.470 0.000 0.000 0.266 344 S C 0.175 174.896 174.600 0.201 0.000 1.258 344 S CA -1.167 57.098 58.200 0.108 0.000 0.990 344 S CB 0.774 64.004 63.200 0.050 0.000 0.967 344 S HN 0.695 nan 8.310 nan 0.000 0.556 345 R N 1.173 121.723 120.500 0.084 0.000 2.590 345 R HA 0.166 4.506 4.340 0.000 0.000 0.274 345 R C -0.310 175.998 176.300 0.013 0.000 1.061 345 R CA -0.073 56.062 56.100 0.058 0.000 1.081 345 R CB 0.095 30.381 30.300 -0.022 0.000 0.984 345 R HN 0.670 nan 8.270 nan 0.000 0.448 346 D N 2.234 122.617 120.400 -0.029 0.000 2.329 346 D HA 0.105 4.745 4.640 0.000 0.000 0.246 346 D C 0.161 176.429 176.300 -0.053 0.000 1.111 346 D CA -0.058 53.888 54.000 -0.090 0.000 0.941 346 D CB 0.962 41.648 40.800 -0.190 0.000 1.169 346 D HN 0.051 nan 8.370 nan 0.000 0.441 347 K N 1.020 121.390 120.400 -0.051 0.000 2.126 347 K HA 0.144 4.465 4.320 0.000 0.000 0.257 347 K C 0.521 177.121 176.600 0.001 0.000 1.007 347 K CA -0.482 55.795 56.287 -0.016 0.000 0.928 347 K CB 0.555 33.047 32.500 -0.013 0.000 1.013 347 K HN 0.294 nan 8.250 nan 0.000 0.473 348 K N 0.239 120.663 120.400 0.041 0.000 3.281 348 K HA -0.211 4.109 4.320 0.000 0.000 0.295 348 K C -0.258 176.435 176.600 0.154 0.000 1.233 348 K CA 0.755 57.097 56.287 0.092 0.000 0.866 348 K CB -1.660 30.899 32.500 0.097 0.000 1.265 348 K HN 0.745 nan 8.250 nan 0.000 0.482 349 N N 0.862 119.641 118.700 0.133 0.000 2.598 349 N HA 0.074 4.814 4.740 0.000 0.000 0.295 349 N C -0.934 174.708 175.510 0.220 0.000 1.729 349 N CA -0.209 52.972 53.050 0.219 0.000 0.877 349 N CB 0.640 39.222 38.487 0.159 0.000 1.405 349 N HN 0.036 nan 8.380 nan 0.000 0.491 350 E N 0.770 121.071 120.200 0.169 0.000 2.415 350 E HA 0.197 4.547 4.350 0.000 0.000 0.262 350 E C -2.291 174.441 176.600 0.220 0.000 1.038 350 E CA -1.506 54.975 56.400 0.134 0.000 0.921 350 E CB 0.306 30.064 29.700 0.096 0.000 0.950 350 E HN 0.251 nan 8.360 nan 0.000 0.438 351 P HA -0.099 nan 4.420 nan 0.000 0.261 351 P C -0.685 176.772 177.300 0.262 0.000 1.173 351 P CA 0.214 63.518 63.100 0.340 0.000 0.760 351 P CB 0.312 32.136 31.700 0.208 0.000 0.783 352 N N 5.510 124.369 118.700 0.265 0.000 2.405 352 N HA 0.078 4.818 4.740 0.000 0.000 0.260 352 N C -1.664 173.911 175.510 0.108 0.000 1.152 352 N CA -2.057 51.093 53.050 0.167 0.000 0.948 352 N CB 0.165 38.739 38.487 0.146 0.000 1.111 352 N HN 0.170 nan 8.380 nan 0.000 0.485 353 P HA -0.120 nan 4.420 nan 0.000 0.218 353 P C 0.415 177.792 177.300 0.128 0.000 1.148 353 P CA 1.387 64.572 63.100 0.142 0.000 0.822 353 P CB 0.248 32.018 31.700 0.117 0.000 0.784 354 Q N -0.738 119.101 119.800 0.065 0.000 2.444 354 Q HA -0.014 4.326 4.340 0.000 0.000 0.206 354 Q C 2.137 178.121 176.000 -0.028 0.000 0.948 354 Q CA 0.116 55.938 55.803 0.032 0.000 0.946 354 Q CB -0.317 28.415 28.738 -0.010 0.000 1.027 354 Q HN 0.404 nan 8.270 nan 0.000 0.513 355 R N 0.319 120.755 120.500 -0.106 0.000 2.103 355 R HA -0.171 4.169 4.340 0.000 0.000 0.242 355 R C 1.397 177.600 176.300 -0.163 0.000 1.142 355 R CA 1.731 57.726 56.100 -0.175 0.000 0.960 355 R CB -0.792 29.340 30.300 -0.279 0.000 0.858 355 R HN 0.163 nan 8.270 nan 0.000 0.439 356 F N 1.654 121.669 119.950 0.108 0.000 2.134 356 F HA -0.109 4.418 4.527 0.000 0.000 0.299 356 F C 2.233 178.098 175.800 0.108 0.000 1.097 356 F CA 1.641 59.697 58.000 0.093 0.000 1.264 356 F CB -0.487 38.554 39.000 0.069 0.000 1.001 356 F HN 0.159 nan 8.300 nan 0.000 0.479 357 D N -0.055 120.504 120.400 0.265 0.000 2.117 357 D HA -0.126 4.514 4.640 0.000 0.000 0.198 357 D C 2.294 178.760 176.300 0.276 0.000 0.982 357 D CA 1.146 55.295 54.000 0.248 0.000 0.828 357 D CB 0.060 40.955 40.800 0.158 0.000 0.967 357 D HN 0.057 nan 8.370 nan 0.000 0.464 358 R N 0.133 120.703 120.500 0.117 0.000 2.073 358 R HA -0.076 4.264 4.340 0.000 0.000 0.234 358 R C 2.610 179.063 176.300 0.256 0.000 1.134 358 R CA 1.565 57.708 56.100 0.071 0.000 0.952 358 R CB -0.634 29.459 30.300 -0.346 0.000 0.850 358 R HN 0.477 nan 8.270 nan 0.000 0.433 359 I N -2.216 118.519 120.570 0.276 0.000 2.756 359 I HA -0.015 4.155 4.170 0.000 0.000 0.262 359 I C 2.037 178.265 176.117 0.185 0.000 1.225 359 I CA 1.349 62.795 61.300 0.243 0.000 1.472 359 I CB -0.284 37.809 38.000 0.156 0.000 1.094 359 I HN -0.050 nan 8.210 nan 0.000 0.454 360 A N 0.558 123.478 122.820 0.166 0.000 2.119 360 A HA -0.051 4.269 4.320 0.000 0.000 0.216 360 A C 1.308 178.781 177.584 -0.185 0.000 1.152 360 A CA 0.955 52.996 52.037 0.007 0.000 0.708 360 A CB -0.903 18.075 19.000 -0.037 0.000 0.805 360 A HN 0.674 nan 8.150 nan 0.000 0.460 361 H N -1.665 117.473 119.070 0.113 0.000 2.581 361 H HA 0.184 4.741 4.556 0.000 0.000 0.275 361 H C 1.543 176.938 175.328 0.112 0.000 1.126 361 H CA 0.537 56.637 56.048 0.086 0.000 1.097 361 H CB 0.155 29.947 29.762 0.050 0.000 1.626 361 H HN 0.287 nan 8.280 nan 0.000 0.565 362 T N 0.264 114.970 114.554 0.255 0.000 2.665 362 T HA -0.260 4.090 4.350 0.000 0.000 0.268 362 T C 2.006 176.857 174.700 0.251 0.000 1.035 362 T CA 1.747 64.008 62.100 0.269 0.000 1.151 362 T CB 0.083 69.122 68.868 0.285 0.000 0.862 362 T HN 0.421 nan 8.240 nan 0.000 0.438 363 K N 0.719 121.251 120.400 0.219 0.000 2.103 363 K HA -0.187 4.133 4.320 0.000 0.000 0.207 363 K C 2.033 178.606 176.600 -0.046 0.000 1.048 363 K CA 1.545 57.774 56.287 -0.095 0.000 0.930 363 K CB -0.006 32.094 32.500 -0.667 0.000 0.716 363 K HN 0.217 nan 8.250 nan 0.000 0.444 364 E N -0.565 119.640 120.200 0.008 0.000 2.216 364 E HA -0.085 4.265 4.350 0.000 0.000 0.192 364 E C 1.767 178.392 176.600 0.041 0.000 0.988 364 E CA 1.621 58.036 56.400 0.025 0.000 0.834 364 E CB 0.118 29.864 29.700 0.077 0.000 0.772 364 E HN 0.583 nan 8.360 nan 0.000 0.479 365 T N -2.062 112.534 114.554 0.071 0.000 3.015 365 T HA 0.050 4.400 4.350 0.000 0.000 0.250 365 T C 1.883 176.610 174.700 0.045 0.000 1.057 365 T CA 0.391 62.525 62.100 0.057 0.000 1.066 365 T CB -0.236 68.676 68.868 0.074 0.000 0.959 365 T HN 0.224 nan 8.240 nan 0.000 0.488 366 M N 1.009 120.642 119.600 0.055 0.000 2.202 366 M HA 0.087 4.567 4.480 0.000 0.000 0.262 366 M C 1.896 178.191 176.300 -0.008 0.000 1.063 366 M CA 1.607 56.923 55.300 0.027 0.000 1.097 366 M CB -1.011 31.617 32.600 0.047 0.000 1.382 366 M HN 0.145 nan 8.290 nan 0.000 0.413 367 L N 0.844 122.064 121.223 -0.005 0.000 2.141 367 L HA -0.078 4.262 4.340 0.000 0.000 0.209 367 L C 2.569 179.429 176.870 -0.018 0.000 1.094 367 L CA 1.471 56.300 54.840 -0.019 0.000 0.763 367 L CB -0.550 41.499 42.059 -0.017 0.000 0.908 367 L HN 0.624 nan 8.230 nan 0.000 0.437 368 S N -3.446 112.249 115.700 -0.007 0.000 2.539 368 S HA 0.071 4.541 4.470 0.000 0.000 0.221 368 S C 0.372 174.973 174.600 0.000 0.000 0.987 368 S CA -0.521 57.676 58.200 -0.004 0.000 0.929 368 S CB 0.216 63.416 63.200 0.001 0.000 0.832 368 S HN 0.245 nan 8.310 nan 0.000 0.492 369 D N 0.260 120.660 120.400 -0.000 0.000 2.505 369 D HA 0.603 5.244 4.640 0.000 0.000 0.250 369 D C 0.171 176.461 176.300 -0.017 0.000 1.164 369 D CA 0.206 54.209 54.000 0.005 0.000 0.870 369 D CB 1.309 42.123 40.800 0.024 0.000 1.160 369 D HN 0.396 nan 8.370 nan 0.000 0.549 370 G N 2.516 111.298 108.800 -0.029 0.000 2.591 370 G HA2 -0.102 3.858 3.960 0.000 0.000 0.104 370 G HA3 -0.102 3.858 3.960 0.000 0.000 0.104 370 G C 0.283 175.143 174.900 -0.067 0.000 1.097 370 G CA -0.056 44.999 45.100 -0.075 0.000 1.076 370 G HN 0.408 nan 8.290 nan 0.000 0.485 371 L N 1.866 123.010 121.223 -0.132 0.000 2.042 371 L HA 0.002 4.342 4.340 0.000 0.000 0.210 371 L C 2.522 179.394 176.870 0.003 0.000 1.076 371 L CA 3.084 57.889 54.840 -0.059 0.000 0.749 371 L CB -0.822 41.166 42.059 -0.119 0.000 0.893 371 L HN 0.695 nan 8.230 nan 0.000 0.432 372 N N -1.437 117.250 118.700 -0.021 0.000 2.512 372 N HA -0.103 4.637 4.740 0.000 0.000 0.183 372 N C 1.213 176.732 175.510 0.015 0.000 1.073 372 N CA 1.112 54.164 53.050 0.003 0.000 0.911 372 N CB -0.603 37.878 38.487 -0.010 0.000 0.964 372 N HN 0.512 nan 8.380 nan 0.000 0.447 373 S N -1.313 114.398 115.700 0.018 0.000 2.730 373 S HA 0.251 4.721 4.470 0.000 0.000 0.244 373 S C 0.157 174.789 174.600 0.054 0.000 1.022 373 S CA -0.830 57.388 58.200 0.030 0.000 1.014 373 S CB -0.399 62.816 63.200 0.025 0.000 0.963 373 S HN 0.166 nan 8.310 nan 0.000 0.540 374 L N 4.222 125.488 121.223 0.072 0.000 2.462 374 L HA 0.510 4.851 4.340 0.000 0.000 0.272 374 L C -0.105 176.853 176.870 0.146 0.000 1.166 374 L CA 1.070 55.988 54.840 0.130 0.000 0.880 374 L CB 0.423 42.587 42.059 0.175 0.000 1.142 374 L HN 0.470 nan 8.230 nan 0.000 0.473 375 T N 2.579 117.238 114.554 0.175 0.000 2.912 375 T HA 0.778 5.128 4.350 0.000 0.000 0.299 375 T C -0.844 173.993 174.700 0.229 0.000 1.052 375 T CA -0.514 61.642 62.100 0.093 0.000 0.996 375 T CB 1.523 70.422 68.868 0.053 0.000 1.070 375 T HN 0.712 nan 8.240 nan 0.000 0.465 376 Y N -0.797 119.539 120.300 0.060 0.000 2.741 376 Y HA 0.755 5.305 4.550 0.000 0.000 0.339 376 Y C -1.604 174.333 175.900 0.060 0.000 1.226 376 Y CA -1.334 56.805 58.100 0.066 0.000 1.072 376 Y CB 1.278 39.776 38.460 0.064 0.000 1.331 376 Y HN 0.745 nan 8.280 nan 0.000 0.453 377 Q N 1.593 121.539 119.800 0.244 0.000 2.320 377 Q HA 0.590 4.931 4.340 0.000 0.000 0.268 377 Q C -1.911 174.229 176.000 0.233 0.000 1.023 377 Q CA -0.769 55.121 55.803 0.145 0.000 0.744 377 Q CB 1.964 30.758 28.738 0.093 0.000 1.246 377 Q HN 0.755 nan 8.270 nan 0.000 0.462 378 V N 6.662 126.721 119.914 0.243 0.000 2.521 378 V HA 0.053 4.173 4.120 0.000 0.000 0.286 378 V C 1.095 177.272 176.094 0.138 0.000 1.034 378 V CA 0.390 62.821 62.300 0.218 0.000 1.045 378 V CB 0.560 32.512 31.823 0.215 0.000 0.974 378 V HN 0.892 nan 8.190 nan 0.000 0.480 379 L N 2.528 123.826 121.223 0.126 0.000 2.463 379 L HA 0.378 4.718 4.340 0.000 0.000 0.219 379 L C 0.346 177.267 176.870 0.084 0.000 1.088 379 L CA 0.588 55.487 54.840 0.098 0.000 0.849 379 L CB 0.249 42.367 42.059 0.098 0.000 1.012 379 L HN 0.678 nan 8.230 nan 0.000 0.468 380 D N -1.666 118.789 120.400 0.091 0.000 2.720 380 D HA 0.325 4.965 4.640 0.000 0.000 0.239 380 D C -1.513 174.832 176.300 0.075 0.000 1.218 380 D CA -0.131 53.912 54.000 0.072 0.000 0.748 380 D CB 2.490 43.331 40.800 0.069 0.000 1.387 380 D HN -0.348 nan 8.370 nan 0.000 0.438 381 V N 2.891 122.834 119.914 0.048 0.000 2.483 381 V HA 0.513 4.633 4.120 0.000 0.000 0.297 381 V C -0.694 175.382 176.094 -0.029 0.000 1.027 381 V CA -0.566 61.758 62.300 0.040 0.000 0.855 381 V CB 1.695 33.550 31.823 0.052 0.000 0.995 381 V HN 0.445 nan 8.190 nan 0.000 0.424 382 Q N 4.550 124.306 119.800 -0.072 0.000 2.310 382 Q HA 0.570 4.910 4.340 0.000 0.000 0.270 382 Q C -0.965 174.794 176.000 -0.401 0.000 1.025 382 Q CA -0.903 54.741 55.803 -0.264 0.000 0.772 382 Q CB 2.706 31.262 28.738 -0.304 0.000 1.253 382 Q HN 0.506 nan 8.270 nan 0.000 0.450 383 R N 2.519 122.759 120.500 -0.433 0.000 2.202 383 R HA 0.352 4.692 4.340 0.000 0.000 0.334 383 R C -0.912 175.038 176.300 -0.583 0.000 1.036 383 R CA -0.132 55.739 56.100 -0.383 0.000 0.878 383 R CB 0.179 30.342 30.300 -0.228 0.000 1.067 383 R HN 0.593 nan 8.270 nan 0.000 0.457 384 Y N 2.479 122.555 120.300 -0.374 0.000 2.568 384 Y HA 0.263 4.813 4.550 0.000 0.000 0.327 384 Y C -1.192 174.544 175.900 -0.274 0.000 1.163 384 Y CA -2.368 55.486 58.100 -0.411 0.000 1.219 384 Y CB 1.226 39.189 38.460 -0.830 0.000 1.308 384 Y HN 0.344 nan 8.280 nan 0.000 0.503 385 P HA -0.138 nan 4.420 nan 0.000 0.215 385 P C 0.730 178.037 177.300 0.012 0.000 1.153 385 P CA 1.760 64.855 63.100 -0.009 0.000 0.853 385 P CB 0.273 31.978 31.700 0.008 0.000 0.788 386 L N -3.431 117.855 121.223 0.105 0.000 2.640 386 L HA 0.229 4.569 4.340 0.000 0.000 0.230 386 L C 0.058 177.264 176.870 0.560 0.000 1.123 386 L CA -0.399 54.608 54.840 0.278 0.000 0.900 386 L CB -0.214 42.060 42.059 0.358 0.000 1.146 386 L HN 0.096 nan 8.230 nan 0.000 0.484 387 Y N -4.661 115.735 120.300 0.160 0.000 2.765 387 Y HA 0.398 4.948 4.550 0.000 0.000 0.350 387 Y C -1.006 174.914 175.900 0.034 0.000 1.196 387 Y CA -1.308 56.840 58.100 0.080 0.000 1.119 387 Y CB 0.532 39.029 38.460 0.061 0.000 1.368 387 Y HN -0.327 nan 8.280 nan 0.000 0.463 388 T N 2.828 117.385 114.554 0.004 0.000 2.771 388 T HA 0.374 4.724 4.350 0.000 0.000 0.281 388 T C -1.097 173.682 174.700 0.132 0.000 0.982 388 T CA -0.560 61.494 62.100 -0.077 0.000 0.978 388 T CB 1.283 69.992 68.868 -0.265 0.000 0.930 388 T HN 0.655 nan 8.240 nan 0.000 0.447 389 Q N 3.715 123.613 119.800 0.163 0.000 2.333 389 Q HA 0.563 4.903 4.340 0.000 0.000 0.265 389 Q C -1.276 174.813 176.000 0.150 0.000 0.989 389 Q CA -0.588 55.345 55.803 0.217 0.000 0.842 389 Q CB 0.684 29.621 28.738 0.331 0.000 1.262 389 Q HN 0.640 nan 8.270 nan 0.000 0.451 390 I N 3.751 124.412 120.570 0.152 0.000 2.355 390 I HA 0.285 4.455 4.170 0.000 0.000 0.288 390 I C -0.419 175.776 176.117 0.131 0.000 0.999 390 I CA -0.573 60.811 61.300 0.139 0.000 1.163 390 I CB 1.905 39.993 38.000 0.148 0.000 1.316 390 I HN 0.557 nan 8.210 nan 0.000 0.454 391 T N 5.998 120.631 114.554 0.132 0.000 2.799 391 T HA 0.477 4.828 4.350 0.000 0.000 0.286 391 T C -0.492 174.288 174.700 0.133 0.000 0.973 391 T CA -0.378 61.807 62.100 0.142 0.000 1.035 391 T CB 1.900 70.855 68.868 0.145 0.000 0.932 391 T HN 0.326 nan 8.240 nan 0.000 0.469 392 V N 2.759 122.751 119.914 0.129 0.000 2.925 392 V HA 0.509 4.630 4.120 0.000 0.000 0.311 392 V C -1.548 174.632 176.094 0.142 0.000 1.104 392 V CA -0.993 61.390 62.300 0.138 0.000 0.954 392 V CB 2.378 34.253 31.823 0.087 0.000 1.022 392 V HN 0.851 nan 8.190 nan 0.000 0.427 393 D N 4.738 125.238 120.400 0.166 0.000 2.380 393 D HA 0.303 4.943 4.640 0.000 0.000 0.230 393 D C 0.494 176.909 176.300 0.192 0.000 1.154 393 D CA -0.347 53.748 54.000 0.157 0.000 0.859 393 D CB 1.171 42.052 40.800 0.135 0.000 1.045 393 D HN 0.552 nan 8.370 nan 0.000 0.495 394 I N 1.376 122.057 120.570 0.186 0.000 3.904 394 I HA 0.505 4.675 4.170 0.000 0.000 0.333 394 I C 1.018 177.322 176.117 0.311 0.000 1.361 394 I CA -0.263 61.167 61.300 0.217 0.000 1.116 394 I CB -0.102 37.963 38.000 0.109 0.000 1.028 394 I HN 0.436 nan 8.210 nan 0.000 0.398 395 G N 1.166 110.117 108.800 0.251 0.000 2.693 395 G HA2 -0.035 3.925 3.960 0.000 0.000 0.226 395 G HA3 -0.035 3.925 3.960 0.000 0.000 0.226 395 G C -0.118 174.861 174.900 0.132 0.000 1.354 395 G CA -0.157 45.069 45.100 0.210 0.000 0.873 395 G HN 0.868 nan 8.290 nan 0.000 0.562 396 T N -1.663 112.811 114.554 -0.134 0.000 2.901 396 T HA 0.763 5.113 4.350 0.000 0.000 0.293 396 T C -3.004 171.124 174.700 -0.954 0.000 1.084 396 T CA -1.208 60.538 62.100 -0.591 0.000 1.008 396 T CB 2.182 70.864 68.868 -0.311 0.000 1.170 396 T HN 0.594 nan 8.240 nan 0.000 0.509 397 P HA 0.319 nan 4.420 nan 0.000 0.266 397 P C -0.221 176.819 177.300 -0.433 0.000 1.195 397 P CA -0.102 62.315 63.100 -1.137 0.000 0.768 397 P CB 0.420 31.550 31.700 -0.950 0.000 0.838 398 S N 0.000 115.579 115.700 -0.201 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 398 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517