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 1pxy_1_B DATA FIRST_RESID 123 DATA SEQUENCE QSEKGPFVQH INRYLGDDPF LKQFLPLDPH SNQLYELVKD GVLLCKLINV DATA SEQUENCE AVPGTIDERA INTKRVLNPW ERNENHTLCL NSAKAVGCSV VNIGTQDLAE DATA SEQUENCE GRPHLVLGLI SQLIKIQLLA DLNLKKTPQL VEXXXXXXDV EELLRLPPEK DATA SEQUENCE VLLKWMNFHL KKGGYKKTVS NFSADLKDAQ AYAFLLNVLA PEHCDPATLD DATA SEQUENCE AKDPLERAEL VLSHAERMNC KRYLTAEEIV EGSSTLNLAF VAQIFHERNG DATA SEQUENCE LNXXXXXXXX XXXXXDVETC RDERCYRLWI NSLGIDSYVN NVFEDVRNGW DATA SEQUENCE ILLEVLDKVS PSSVNWKHAS KPPIKMPFRK VENCNQVIKI GKQLKFSLVN DATA SEQUENCE VAGNDIVQGN KKLILGLLWQ LMRFHMLQLL KSLXXXXXGK EMTDADILSW DATA SEQUENCE ANRKVRTMGR KLQIESFKDK SLSSGLFFLN LLWAVEPRVV NWNLVTKGET DATA SEQUENCE DDEKRLNATY IVSVARKLGC SVFLLPEDIV EVNQKMILIL TASIMYWSLQ DATA SEQUENCE R 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 123 Q HA 0.000 nan 4.340 nan 0.000 0.214 123 Q C 0.000 176.036 176.000 0.060 0.000 1.003 123 Q CA 0.000 55.874 55.803 0.118 0.000 1.022 123 Q CB 0.000 28.808 28.738 0.117 0.000 1.108 124 S N -0.041 115.662 115.700 0.005 0.000 2.527 124 S HA 0.107 4.574 4.470 -0.005 0.000 0.222 124 S C 0.998 175.534 174.600 -0.106 0.000 0.985 124 S CA 0.531 58.719 58.200 -0.021 0.000 0.921 124 S CB 0.275 63.467 63.200 -0.013 0.000 0.772 124 S HN 0.304 nan 8.310 nan 0.000 0.529 125 E N 1.133 121.193 120.200 -0.233 0.000 2.476 125 E HA 0.181 4.528 4.350 -0.005 0.000 0.196 125 E C 1.472 177.630 176.600 -0.736 0.000 1.029 125 E CA -0.129 55.930 56.400 -0.570 0.000 0.896 125 E CB 0.033 29.201 29.700 -0.885 0.000 1.012 125 E HN 0.443 nan 8.360 nan 0.000 0.475 126 K N 1.267 121.509 120.400 -0.264 0.000 2.009 126 K HA -0.139 4.178 4.320 -0.005 0.000 0.210 126 K C 1.879 178.421 176.600 -0.096 0.000 1.049 126 K CA 1.681 57.928 56.287 -0.065 0.000 0.929 126 K CB -0.547 31.998 32.500 0.075 0.000 0.714 126 K HN 0.195 nan 8.250 nan 0.000 0.440 127 G N 1.484 110.216 108.800 -0.114 0.000 2.480 127 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.216 127 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.216 127 G C -1.031 173.800 174.900 -0.115 0.000 1.200 127 G CA 0.885 45.890 45.100 -0.158 0.000 0.782 127 G HN 0.366 nan 8.290 nan 0.000 0.554 128 P HA -0.106 nan 4.420 nan 0.000 0.216 128 P C 1.470 178.839 177.300 0.114 0.000 1.150 128 P CA 0.893 63.964 63.100 -0.048 0.000 0.843 128 P CB -0.097 31.525 31.700 -0.129 0.000 0.787 129 F N -0.901 119.060 119.950 0.019 0.000 2.102 129 F HA -0.134 4.390 4.527 -0.006 0.000 0.298 129 F C 2.381 178.211 175.800 0.049 0.000 1.105 129 F CA 0.543 58.554 58.000 0.018 0.000 1.239 129 F CB -1.750 37.240 39.000 -0.017 0.000 0.991 129 F HN -0.243 nan 8.300 nan 0.000 0.474 130 V N -0.022 120.008 119.914 0.194 0.000 2.287 130 V HA -0.337 3.780 4.120 -0.005 0.000 0.248 130 V C 2.334 178.488 176.094 0.100 0.000 1.053 130 V CA 2.013 64.367 62.300 0.091 0.000 1.027 130 V CB -0.935 30.883 31.823 -0.009 0.000 0.646 130 V HN 0.357 nan 8.190 nan 0.000 0.447 131 Q N -1.136 118.717 119.800 0.088 0.000 2.135 131 Q HA -0.252 4.085 4.340 -0.005 0.000 0.204 131 Q C 2.358 178.443 176.000 0.141 0.000 0.981 131 Q CA 1.805 57.655 55.803 0.079 0.000 0.856 131 Q CB -0.315 28.459 28.738 0.060 0.000 0.902 131 Q HN 0.736 nan 8.270 nan 0.000 0.425 132 H N 0.659 119.810 119.070 0.135 0.000 2.357 132 H HA -0.054 4.500 4.556 -0.004 0.000 0.301 132 H C 1.939 177.399 175.328 0.220 0.000 1.082 132 H CA 1.308 57.477 56.048 0.201 0.000 1.342 132 H CB 0.032 29.898 29.762 0.172 0.000 1.389 132 H HN 0.227 nan 8.280 nan 0.000 0.511 133 I N 0.749 121.506 120.570 0.311 0.000 2.226 133 I HA -0.296 3.870 4.170 -0.005 0.000 0.245 133 I C 2.164 178.360 176.117 0.131 0.000 1.100 133 I CA 1.321 62.750 61.300 0.215 0.000 1.374 133 I CB -0.417 37.665 38.000 0.136 0.000 1.057 133 I HN 0.326 nan 8.210 nan 0.000 0.413 134 N N 0.279 119.030 118.700 0.085 0.000 2.223 134 N HA -0.222 4.515 4.740 -0.005 0.000 0.185 134 N C 2.003 177.502 175.510 -0.019 0.000 1.016 134 N CA 0.728 53.797 53.050 0.030 0.000 0.863 134 N CB -0.083 38.412 38.487 0.014 0.000 0.983 134 N HN 0.312 nan 8.380 nan 0.000 0.429 135 R N 0.066 120.532 120.500 -0.056 0.000 2.100 135 R HA -0.051 4.286 4.340 -0.005 0.000 0.220 135 R C 0.771 176.835 176.300 -0.392 0.000 1.091 135 R CA 1.086 57.034 56.100 -0.253 0.000 0.986 135 R CB 0.092 30.159 30.300 -0.389 0.000 0.888 135 R HN 0.279 nan 8.270 nan 0.000 0.444 136 Y N -0.743 119.480 120.300 -0.129 0.000 2.458 136 Y HA 0.265 4.813 4.550 -0.003 0.000 0.256 136 Y C 1.046 176.928 175.900 -0.031 0.000 1.159 136 Y CA 0.055 58.098 58.100 -0.095 0.000 1.261 136 Y CB 0.829 39.215 38.460 -0.123 0.000 1.119 136 Y HN -0.010 nan 8.280 nan 0.000 0.524 137 L N -1.870 119.413 121.223 0.100 0.000 3.360 137 L HA 0.315 4.652 4.340 -0.005 0.000 0.303 137 L C 2.065 178.965 176.870 0.052 0.000 1.218 137 L CA 0.216 55.106 54.840 0.084 0.000 1.059 137 L CB 0.437 42.557 42.059 0.100 0.000 1.468 137 L HN 0.189 nan 8.230 nan 0.000 0.614 138 G N -0.057 108.754 108.800 0.018 0.000 2.432 138 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.219 138 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.219 138 G C 0.728 175.629 174.900 0.002 0.000 1.135 138 G CA 0.746 45.849 45.100 0.004 0.000 0.767 138 G HN 0.231 nan 8.290 nan 0.000 0.550 139 D N 0.167 120.567 120.400 -0.001 0.000 2.358 139 D HA 0.127 4.764 4.640 -0.005 0.000 0.224 139 D C -0.147 176.167 176.300 0.024 0.000 1.123 139 D CA -0.223 53.778 54.000 0.002 0.000 0.833 139 D CB 0.307 41.100 40.800 -0.011 0.000 0.946 139 D HN 0.284 nan 8.370 nan 0.000 0.505 140 D N 0.328 120.754 120.400 0.045 0.000 2.348 140 D HA 0.071 4.708 4.640 -0.005 0.000 0.253 140 D C -1.471 174.881 176.300 0.086 0.000 1.161 140 D CA -1.716 52.328 54.000 0.074 0.000 0.876 140 D CB 1.715 42.577 40.800 0.103 0.000 1.160 140 D HN -0.187 nan 8.370 nan 0.000 0.459 141 P HA -0.181 nan 4.420 nan 0.000 0.218 141 P C 0.755 178.152 177.300 0.161 0.000 1.154 141 P CA 1.005 64.168 63.100 0.105 0.000 0.872 141 P CB 0.031 31.794 31.700 0.104 0.000 0.790 142 F N -0.865 119.126 119.950 0.069 0.000 2.374 142 F HA 0.119 4.644 4.527 -0.003 0.000 0.291 142 F C 1.717 177.639 175.800 0.203 0.000 1.084 142 F CA 0.769 58.838 58.000 0.115 0.000 1.413 142 F CB -0.562 38.497 39.000 0.099 0.000 1.099 142 F HN -0.298 nan 8.300 nan 0.000 0.534 143 L N 0.446 121.731 121.223 0.103 0.000 2.610 143 L HA -0.047 4.290 4.340 -0.005 0.000 0.232 143 L C 1.899 178.804 176.870 0.059 0.000 1.149 143 L CA 0.407 55.304 54.840 0.096 0.000 0.872 143 L CB -0.581 41.558 42.059 0.133 0.000 0.992 143 L HN 0.098 nan 8.230 nan 0.000 0.447 144 K N 0.302 120.687 120.400 -0.025 0.000 2.026 144 K HA -0.204 4.113 4.320 -0.005 0.000 0.208 144 K C 1.965 178.467 176.600 -0.164 0.000 1.048 144 K CA 1.398 57.646 56.287 -0.065 0.000 0.929 144 K CB -0.167 32.294 32.500 -0.065 0.000 0.713 144 K HN 0.408 nan 8.250 nan 0.000 0.439 145 Q N -0.412 119.181 119.800 -0.345 0.000 2.297 145 Q HA -0.147 4.190 4.340 -0.005 0.000 0.208 145 Q C 1.268 176.773 176.000 -0.825 0.000 0.981 145 Q CA 1.411 56.814 55.803 -0.667 0.000 0.876 145 Q CB -0.065 28.049 28.738 -1.041 0.000 0.921 145 Q HN 0.353 nan 8.270 nan 0.000 0.446 146 F N -0.867 118.986 119.950 -0.162 0.000 2.711 146 F HA 0.241 4.767 4.527 -0.002 0.000 0.296 146 F C 0.761 176.517 175.800 -0.074 0.000 1.096 146 F CA -0.284 57.648 58.000 -0.113 0.000 1.280 146 F CB 0.433 39.359 39.000 -0.124 0.000 1.060 146 F HN -0.145 nan 8.300 nan 0.000 0.608 147 L N 2.543 123.827 121.223 0.101 0.000 2.375 147 L HA 0.412 4.749 4.340 -0.005 0.000 0.268 147 L C -2.175 174.698 176.870 0.005 0.000 1.058 147 L CA -1.986 52.885 54.840 0.052 0.000 0.803 147 L CB 0.735 42.827 42.059 0.054 0.000 1.212 147 L HN -0.229 nan 8.230 nan 0.000 0.451 148 P HA 0.289 nan 4.420 nan 0.000 0.284 148 P C -0.886 176.420 177.300 0.011 0.000 1.253 148 P CA -0.423 62.682 63.100 0.009 0.000 0.800 148 P CB 1.253 32.951 31.700 -0.003 0.000 0.961 149 L N 1.997 123.229 121.223 0.016 0.000 2.456 149 L HA 0.280 4.617 4.340 -0.005 0.000 0.257 149 L C 0.797 177.660 176.870 -0.012 0.000 1.162 149 L CA -0.517 54.327 54.840 0.008 0.000 0.808 149 L CB 0.187 42.248 42.059 0.002 0.000 1.136 149 L HN 0.270 nan 8.230 nan 0.000 0.466 150 D N 2.418 122.809 120.400 -0.015 0.000 2.295 150 D HA 0.110 4.747 4.640 -0.005 0.000 0.248 150 D C -1.450 174.806 176.300 -0.073 0.000 1.154 150 D CA -1.262 52.722 54.000 -0.026 0.000 0.857 150 D CB 1.551 42.355 40.800 0.007 0.000 1.117 150 D HN 0.310 nan 8.370 nan 0.000 0.468 151 P HA -0.161 nan 4.420 nan 0.000 0.219 151 P C 0.164 177.255 177.300 -0.348 0.000 1.146 151 P CA 1.100 64.029 63.100 -0.286 0.000 0.808 151 P CB 0.330 31.779 31.700 -0.417 0.000 0.779 152 H N 0.488 119.557 119.070 -0.001 0.000 2.482 152 H HA 0.451 5.003 4.556 -0.006 0.000 0.231 152 H C 0.426 175.758 175.328 0.007 0.000 1.612 152 H CA -0.144 55.906 56.048 0.004 0.000 1.279 152 H CB -0.049 29.718 29.762 0.009 0.000 1.562 152 H HN 0.202 nan 8.280 nan 0.000 0.553 153 S N 0.419 116.160 115.700 0.067 0.000 2.597 153 S HA 0.153 4.620 4.470 -0.005 0.000 0.274 153 S C 0.030 174.633 174.600 0.005 0.000 1.132 153 S CA -1.091 57.138 58.200 0.048 0.000 0.835 153 S CB 1.147 64.367 63.200 0.033 0.000 1.092 153 S HN 0.267 nan 8.310 nan 0.000 0.457 154 N N 0.932 119.660 118.700 0.047 0.000 2.362 154 N HA 0.077 4.814 4.740 -0.005 0.000 0.211 154 N C 1.124 176.634 175.510 0.000 0.000 1.170 154 N CA 0.160 53.254 53.050 0.073 0.000 0.828 154 N CB -0.008 38.614 38.487 0.225 0.000 1.034 154 N HN 0.608 nan 8.380 nan 0.000 0.475 155 Q N 0.244 120.020 119.800 -0.039 0.000 2.084 155 Q HA -0.124 4.213 4.340 -0.005 0.000 0.202 155 Q C 1.904 177.860 176.000 -0.073 0.000 0.978 155 Q CA 0.881 56.670 55.803 -0.023 0.000 0.844 155 Q CB -0.081 28.653 28.738 -0.007 0.000 0.898 155 Q HN 0.232 nan 8.270 nan 0.000 0.426 156 L N 0.176 121.277 121.223 -0.202 0.000 1.997 156 L HA -0.251 4.086 4.340 -0.005 0.000 0.216 156 L C 1.891 178.664 176.870 -0.161 0.000 1.074 156 L CA 1.903 56.598 54.840 -0.242 0.000 0.763 156 L CB -0.687 41.121 42.059 -0.420 0.000 0.890 156 L HN 0.193 nan 8.230 nan 0.000 0.434 157 Y N -0.398 119.928 120.300 0.043 0.000 2.421 157 Y HA -0.100 4.447 4.550 -0.004 0.000 0.292 157 Y C 2.568 178.482 175.900 0.023 0.000 1.136 157 Y CA 0.850 58.969 58.100 0.032 0.000 1.255 157 Y CB -0.643 37.834 38.460 0.030 0.000 0.991 157 Y HN 0.304 nan 8.280 nan 0.000 0.552 158 E N -0.406 119.869 120.200 0.126 0.000 2.060 158 E HA -0.084 4.263 4.350 -0.005 0.000 0.189 158 E C 2.218 178.840 176.600 0.036 0.000 0.974 158 E CA 0.425 56.874 56.400 0.082 0.000 0.808 158 E CB -0.525 29.216 29.700 0.068 0.000 0.768 158 E HN 0.372 nan 8.360 nan 0.000 0.453 159 L N 1.016 122.239 121.223 0.001 0.000 2.017 159 L HA -0.087 4.250 4.340 -0.005 0.000 0.208 159 L C 2.360 179.204 176.870 -0.044 0.000 1.073 159 L CA 1.288 56.085 54.840 -0.071 0.000 0.745 159 L CB -0.732 41.277 42.059 -0.083 0.000 0.894 159 L HN -0.022 nan 8.230 nan 0.000 0.432 160 V N -0.376 119.550 119.914 0.019 0.000 2.828 160 V HA -0.304 3.813 4.120 -0.005 0.000 0.260 160 V C 2.462 178.636 176.094 0.132 0.000 1.101 160 V CA 1.796 64.136 62.300 0.067 0.000 1.123 160 V CB -0.602 31.282 31.823 0.100 0.000 0.704 160 V HN 0.581 nan 8.190 nan 0.000 0.493 161 K N -0.378 120.086 120.400 0.108 0.000 2.209 161 K HA -0.166 4.151 4.320 -0.005 0.000 0.204 161 K C 1.525 178.222 176.600 0.162 0.000 1.048 161 K CA 1.708 58.087 56.287 0.154 0.000 0.940 161 K CB -0.197 32.355 32.500 0.087 0.000 0.729 161 K HN 0.464 nan 8.250 nan 0.000 0.451 162 D N -0.525 119.890 120.400 0.024 0.000 2.355 162 D HA 0.022 4.659 4.640 -0.005 0.000 0.218 162 D C 0.827 176.995 176.300 -0.219 0.000 1.004 162 D CA 0.726 54.687 54.000 -0.066 0.000 0.880 162 D CB 0.314 41.077 40.800 -0.061 0.000 0.911 162 D HN 0.356 nan 8.370 nan 0.000 0.528 163 G N -0.096 108.558 108.800 -0.244 0.000 2.179 163 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.257 163 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.257 163 G C 1.039 175.821 174.900 -0.197 0.000 1.010 163 G CA 0.642 45.499 45.100 -0.404 0.000 0.736 163 G HN 0.337 nan 8.290 nan 0.000 0.513 164 V N 0.378 120.228 119.914 -0.106 0.000 2.922 164 V HA 0.200 4.317 4.120 -0.005 0.000 0.242 164 V C 2.489 178.582 176.094 -0.001 0.000 1.094 164 V CA 1.049 63.315 62.300 -0.057 0.000 1.106 164 V CB -0.151 31.670 31.823 -0.003 0.000 0.799 164 V HN 0.396 nan 8.190 nan 0.000 0.474 165 L N 0.420 121.644 121.223 0.002 0.000 2.012 165 L HA -0.171 4.166 4.340 -0.005 0.000 0.210 165 L C 2.243 179.122 176.870 0.015 0.000 1.073 165 L CA 2.298 57.147 54.840 0.015 0.000 0.748 165 L CB -0.644 41.412 42.059 -0.005 0.000 0.891 165 L HN 0.285 nan 8.230 nan 0.000 0.431 166 L N -1.022 120.207 121.223 0.009 0.000 2.072 166 L HA -0.244 4.093 4.340 -0.005 0.000 0.205 166 L C 2.857 179.723 176.870 -0.007 0.000 1.079 166 L CA 1.190 56.032 54.840 0.004 0.000 0.752 166 L CB -0.741 41.332 42.059 0.023 0.000 0.906 166 L HN 0.362 nan 8.230 nan 0.000 0.436 167 C N 0.388 119.678 119.300 -0.017 0.000 2.398 167 C HA -0.208 4.249 4.460 -0.005 0.000 0.276 167 C C 2.797 177.778 174.990 -0.015 0.000 1.222 167 C CA 1.045 60.046 59.018 -0.029 0.000 1.746 167 C CB -0.758 26.951 27.740 -0.051 0.000 2.039 167 C HN 0.432 nan 8.230 nan 0.000 0.470 168 K N 0.121 120.522 120.400 0.001 0.000 2.217 168 K HA -0.030 4.287 4.320 -0.005 0.000 0.202 168 K C 1.924 178.536 176.600 0.020 0.000 1.051 168 K CA 0.714 57.013 56.287 0.020 0.000 0.952 168 K CB -0.251 32.280 32.500 0.050 0.000 0.736 168 K HN 0.501 nan 8.250 nan 0.000 0.453 169 L N 1.159 122.389 121.223 0.012 0.000 2.141 169 L HA -0.119 4.218 4.340 -0.005 0.000 0.209 169 L C 2.022 178.880 176.870 -0.020 0.000 1.094 169 L CA 0.962 55.803 54.840 0.002 0.000 0.763 169 L CB -0.055 41.995 42.059 -0.016 0.000 0.908 169 L HN 0.197 nan 8.230 nan 0.000 0.437 170 I N -0.099 120.458 120.570 -0.022 0.000 2.286 170 I HA -0.295 3.872 4.170 -0.005 0.000 0.248 170 I C 1.838 177.943 176.117 -0.021 0.000 1.115 170 I CA 0.949 62.232 61.300 -0.028 0.000 1.392 170 I CB -0.402 37.581 38.000 -0.027 0.000 1.065 170 I HN 0.367 nan 8.210 nan 0.000 0.418 171 N N 0.339 119.032 118.700 -0.011 0.000 2.457 171 N HA -0.060 4.677 4.740 -0.005 0.000 0.180 171 N C 1.852 177.362 175.510 -0.000 0.000 1.050 171 N CA 0.824 53.871 53.050 -0.004 0.000 0.906 171 N CB 0.133 38.622 38.487 0.003 0.000 0.968 171 N HN 0.198 nan 8.380 nan 0.000 0.445 172 V N 1.146 121.060 119.914 -0.001 0.000 2.379 172 V HA -0.086 4.031 4.120 -0.005 0.000 0.245 172 V C 2.401 178.469 176.094 -0.044 0.000 1.044 172 V CA 1.691 63.988 62.300 -0.006 0.000 1.036 172 V CB -0.723 31.102 31.823 0.003 0.000 0.664 172 V HN 0.228 nan 8.190 nan 0.000 0.453 173 A N -0.490 122.298 122.820 -0.053 0.000 1.897 173 A HA 0.049 4.366 4.320 -0.005 0.000 0.215 173 A C 1.209 178.770 177.584 -0.039 0.000 1.181 173 A CA 1.341 53.340 52.037 -0.064 0.000 0.620 173 A CB -0.041 18.916 19.000 -0.072 0.000 0.821 173 A HN 0.407 nan 8.150 nan 0.000 0.443 174 V N 0.999 120.897 119.914 -0.026 0.000 2.454 174 V HA 0.254 4.371 4.120 -0.005 0.000 0.267 174 V C -2.879 173.210 176.094 -0.008 0.000 0.993 174 V CA -1.647 60.645 62.300 -0.013 0.000 0.836 174 V CB 1.068 32.887 31.823 -0.007 0.000 1.055 174 V HN 0.122 nan 8.190 nan 0.000 0.452 175 P HA 0.156 nan 4.420 nan 0.000 0.264 175 P C 1.134 178.434 177.300 -0.001 0.000 1.179 175 P CA 1.704 64.804 63.100 0.000 0.000 0.763 175 P CB 0.581 32.284 31.700 0.004 0.000 0.806 176 G N 1.801 110.600 108.800 -0.001 0.000 2.148 176 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.254 176 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.254 176 G C 1.026 175.921 174.900 -0.009 0.000 0.981 176 G CA 0.629 45.727 45.100 -0.003 0.000 0.670 176 G HN 0.490 nan 8.290 nan 0.000 0.528 177 T N -0.000 114.546 114.554 -0.013 0.000 2.937 177 T HA 0.314 4.661 4.350 -0.005 0.000 0.260 177 T C 1.171 175.851 174.700 -0.033 0.000 1.051 177 T CA 1.227 63.314 62.100 -0.021 0.000 1.141 177 T CB 0.188 69.044 68.868 -0.020 0.000 0.879 177 T HN 0.466 nan 8.240 nan 0.000 0.459 178 I N 1.376 121.929 120.570 -0.028 0.000 2.465 178 I HA 0.305 4.472 4.170 -0.005 0.000 0.291 178 I C -0.914 175.191 176.117 -0.020 0.000 1.014 178 I CA -1.020 60.259 61.300 -0.035 0.000 1.093 178 I CB 2.013 39.989 38.000 -0.040 0.000 1.267 178 I HN -0.116 nan 8.210 nan 0.000 0.431 179 D N 6.042 126.433 120.400 -0.015 0.000 2.453 179 D HA 0.071 4.708 4.640 -0.005 0.000 0.223 179 D C 1.070 177.378 176.300 0.014 0.000 1.183 179 D CA 0.019 54.028 54.000 0.015 0.000 0.933 179 D CB 0.583 41.419 40.800 0.059 0.000 1.038 179 D HN 0.484 nan 8.370 nan 0.000 0.513 180 E N 1.993 122.191 120.200 -0.003 0.000 2.352 180 E HA -0.254 4.093 4.350 -0.005 0.000 0.203 180 E C 1.435 178.026 176.600 -0.016 0.000 1.024 180 E CA 0.723 57.111 56.400 -0.019 0.000 0.842 180 E CB 0.149 29.839 29.700 -0.017 0.000 0.753 180 E HN 0.487 nan 8.360 nan 0.000 0.508 181 R N 0.146 120.657 120.500 0.019 0.000 2.189 181 R HA -0.045 4.292 4.340 -0.005 0.000 0.223 181 R C 2.164 178.523 176.300 0.099 0.000 1.092 181 R CA 0.897 57.018 56.100 0.035 0.000 0.989 181 R CB -0.068 30.241 30.300 0.014 0.000 0.876 181 R HN 0.106 nan 8.270 nan 0.000 0.457 182 A N 0.920 123.793 122.820 0.087 0.000 2.072 182 A HA 0.089 4.406 4.320 -0.005 0.000 0.216 182 A C 1.006 178.560 177.584 -0.049 0.000 1.156 182 A CA 0.129 52.175 52.037 0.016 0.000 0.701 182 A CB 0.036 18.987 19.000 -0.081 0.000 0.816 182 A HN 0.083 nan 8.150 nan 0.000 0.458 183 I N 1.888 122.420 120.570 -0.064 0.000 2.556 183 I HA -0.000 4.167 4.170 -0.005 0.000 0.284 183 I C -0.459 175.578 176.117 -0.133 0.000 1.114 183 I CA -0.384 60.851 61.300 -0.109 0.000 1.418 183 I CB 0.411 38.337 38.000 -0.124 0.000 1.394 183 I HN 0.166 nan 8.210 nan 0.000 0.552 184 N N 5.391 124.008 118.700 -0.138 0.000 2.466 184 N HA 0.039 4.776 4.740 -0.005 0.000 0.263 184 N C 0.281 175.651 175.510 -0.233 0.000 1.178 184 N CA 0.023 52.991 53.050 -0.137 0.000 0.983 184 N CB 0.498 38.931 38.487 -0.090 0.000 1.331 184 N HN 0.592 nan 8.380 nan 0.000 0.500 185 T N -0.886 113.472 114.554 -0.327 0.000 3.389 185 T HA 0.263 4.610 4.350 -0.005 0.000 0.238 185 T C 0.543 174.961 174.700 -0.470 0.000 1.178 185 T CA -0.540 61.146 62.100 -0.690 0.000 1.117 185 T CB 0.303 68.662 68.868 -0.849 0.000 1.177 185 T HN 0.139 nan 8.240 nan 0.000 0.653 186 K N 0.322 120.619 120.400 -0.172 0.000 2.526 186 K HA 0.501 4.818 4.320 -0.005 0.000 0.256 186 K C 1.163 177.914 176.600 0.252 0.000 1.035 186 K CA -1.232 55.083 56.287 0.045 0.000 1.011 186 K CB 0.734 33.259 32.500 0.042 0.000 1.343 186 K HN -0.090 nan 8.250 nan 0.000 0.510 187 R N 0.065 120.713 120.500 0.247 0.000 2.105 187 R HA 0.151 4.487 4.340 -0.005 0.000 0.214 187 R C 0.063 176.491 176.300 0.213 0.000 1.091 187 R CA 0.666 56.943 56.100 0.294 0.000 1.007 187 R CB 0.355 30.777 30.300 0.204 0.000 0.912 187 R HN 0.310 nan 8.270 nan 0.000 0.450 188 V N 2.221 122.219 119.914 0.141 0.000 2.604 188 V HA 0.437 4.554 4.120 -0.005 0.000 0.305 188 V C -0.265 175.875 176.094 0.078 0.000 1.043 188 V CA -0.705 61.656 62.300 0.102 0.000 0.888 188 V CB 2.310 34.183 31.823 0.083 0.000 0.995 188 V HN 0.016 nan 8.190 nan 0.000 0.429 189 L N 3.919 125.178 121.223 0.061 0.000 2.381 189 L HA 0.613 4.950 4.340 -0.005 0.000 0.268 189 L C -0.324 176.572 176.870 0.042 0.000 0.997 189 L CA -0.761 54.105 54.840 0.045 0.000 0.818 189 L CB 2.227 44.297 42.059 0.019 0.000 1.310 189 L HN 0.565 nan 8.230 nan 0.000 0.416 190 N N 2.384 121.121 118.700 0.062 0.000 2.515 190 N HA 0.216 4.953 4.740 -0.005 0.000 0.279 190 N C -1.909 173.607 175.510 0.009 0.000 1.164 190 N CA -1.494 51.594 53.050 0.063 0.000 0.982 190 N CB 1.264 39.850 38.487 0.166 0.000 1.170 190 N HN 0.286 nan 8.380 nan 0.000 0.474 191 P HA -0.141 nan 4.420 nan 0.000 0.219 191 P C 0.597 177.770 177.300 -0.212 0.000 1.145 191 P CA 1.480 64.447 63.100 -0.222 0.000 0.813 191 P CB 0.097 31.562 31.700 -0.392 0.000 0.771 192 W N 0.031 121.332 121.300 0.001 0.000 2.444 192 W HA -0.021 4.635 4.660 -0.005 0.000 0.308 192 W C 2.334 178.837 176.519 -0.025 0.000 1.183 192 W CA 0.517 57.856 57.345 -0.009 0.000 1.340 192 W CB -0.876 28.579 29.460 -0.010 0.000 1.138 192 W HN -0.051 nan 8.180 nan 0.000 0.510 193 E N 0.237 120.565 120.200 0.213 0.000 2.338 193 E HA -0.168 4.179 4.350 -0.005 0.000 0.197 193 E C 2.067 178.669 176.600 0.004 0.000 1.007 193 E CA 0.687 57.138 56.400 0.084 0.000 0.849 193 E CB -0.183 29.555 29.700 0.064 0.000 0.774 193 E HN 0.282 nan 8.360 nan 0.000 0.506 194 R N 0.902 121.404 120.500 0.003 0.000 2.080 194 R HA -0.061 4.276 4.340 -0.005 0.000 0.222 194 R C 1.979 178.242 176.300 -0.062 0.000 1.107 194 R CA 1.136 57.201 56.100 -0.060 0.000 0.980 194 R CB -0.002 30.294 30.300 -0.007 0.000 0.879 194 R HN 0.012 nan 8.270 nan 0.000 0.439 195 N N 0.714 119.439 118.700 0.042 0.000 2.309 195 N HA -0.139 4.598 4.740 -0.005 0.000 0.182 195 N C 1.176 176.706 175.510 0.034 0.000 1.018 195 N CA 1.285 54.395 53.050 0.099 0.000 0.876 195 N CB 0.189 38.713 38.487 0.062 0.000 0.972 195 N HN 0.325 nan 8.380 nan 0.000 0.434 196 E N -0.374 119.824 120.200 -0.004 0.000 2.072 196 E HA -0.125 4.222 4.350 -0.005 0.000 0.191 196 E C 1.338 177.879 176.600 -0.097 0.000 0.985 196 E CA 0.710 57.082 56.400 -0.047 0.000 0.801 196 E CB -0.091 29.588 29.700 -0.036 0.000 0.750 196 E HN 0.445 nan 8.360 nan 0.000 0.452 197 N N 0.532 119.139 118.700 -0.156 0.000 2.120 197 N HA -0.144 4.593 4.740 -0.005 0.000 0.188 197 N C 1.726 177.121 175.510 -0.192 0.000 1.024 197 N CA 1.050 53.971 53.050 -0.214 0.000 0.852 197 N CB -0.359 37.941 38.487 -0.311 0.000 1.003 197 N HN 0.332 nan 8.380 nan 0.000 0.424 198 H N 0.547 119.586 119.070 -0.051 0.000 2.387 198 H HA 0.011 4.564 4.556 -0.005 0.000 0.299 198 H C 1.820 177.110 175.328 -0.064 0.000 1.090 198 H CA 1.253 57.272 56.048 -0.049 0.000 1.332 198 H CB -0.535 29.204 29.762 -0.039 0.000 1.386 198 H HN 0.210 nan 8.280 nan 0.000 0.516 199 T N 1.896 116.467 114.554 0.028 0.000 2.708 199 T HA -0.126 4.221 4.350 -0.005 0.000 0.266 199 T C 2.202 176.847 174.700 -0.091 0.000 1.037 199 T CA 1.129 63.193 62.100 -0.059 0.000 1.146 199 T CB -0.435 68.358 68.868 -0.125 0.000 0.865 199 T HN 0.112 nan 8.240 nan 0.000 0.435 200 L N 0.788 121.952 121.223 -0.099 0.000 2.141 200 L HA 0.034 4.371 4.340 -0.005 0.000 0.209 200 L C 2.552 179.373 176.870 -0.081 0.000 1.094 200 L CA 1.263 56.037 54.840 -0.109 0.000 0.763 200 L CB -1.054 40.937 42.059 -0.115 0.000 0.908 200 L HN 0.397 nan 8.230 nan 0.000 0.437 201 C N -0.611 118.658 119.300 -0.051 0.000 2.581 201 C HA -0.171 4.286 4.460 -0.005 0.000 0.287 201 C C 2.702 177.680 174.990 -0.021 0.000 1.241 201 C CA 1.111 60.115 59.018 -0.024 0.000 1.747 201 C CB -1.123 26.632 27.740 0.025 0.000 2.090 201 C HN 0.582 nan 8.230 nan 0.000 0.460 202 L N 2.191 123.412 121.223 -0.004 0.000 1.997 202 L HA -0.177 4.160 4.340 -0.005 0.000 0.216 202 L C 2.359 179.216 176.870 -0.022 0.000 1.074 202 L CA 2.139 56.977 54.840 -0.003 0.000 0.763 202 L CB -1.451 40.612 42.059 0.008 0.000 0.890 202 L HN 0.478 nan 8.230 nan 0.000 0.434 203 N N -0.925 117.741 118.700 -0.056 0.000 2.223 203 N HA -0.127 4.610 4.740 -0.005 0.000 0.185 203 N C 1.875 177.306 175.510 -0.132 0.000 1.016 203 N CA 1.459 54.447 53.050 -0.104 0.000 0.863 203 N CB -0.209 38.191 38.487 -0.146 0.000 0.983 203 N HN 0.314 nan 8.380 nan 0.000 0.429 204 S N 0.552 116.192 115.700 -0.099 0.000 2.428 204 S HA 0.073 4.540 4.470 -0.005 0.000 0.230 204 S C 2.035 176.608 174.600 -0.046 0.000 1.014 204 S CA 0.699 58.846 58.200 -0.088 0.000 0.957 204 S CB -0.011 63.146 63.200 -0.073 0.000 0.784 204 S HN 0.464 nan 8.310 nan 0.000 0.499 205 A N 2.028 124.833 122.820 -0.026 0.000 1.968 205 A HA -0.048 4.269 4.320 -0.005 0.000 0.217 205 A C 1.991 179.597 177.584 0.037 0.000 1.169 205 A CA 1.116 53.154 52.037 0.001 0.000 0.638 205 A CB -0.302 18.700 19.000 0.003 0.000 0.812 205 A HN 0.438 nan 8.150 nan 0.000 0.446 206 K N -0.034 120.395 120.400 0.049 0.000 2.097 206 K HA 0.015 4.332 4.320 -0.005 0.000 0.205 206 K C 2.020 178.766 176.600 0.242 0.000 1.050 206 K CA 1.042 57.423 56.287 0.156 0.000 0.938 206 K CB -0.281 32.332 32.500 0.188 0.000 0.718 206 K HN 0.395 nan 8.250 nan 0.000 0.442 207 A N 1.171 124.036 122.820 0.076 0.000 2.216 207 A HA -0.055 4.262 4.320 -0.005 0.000 0.214 207 A C 1.997 179.649 177.584 0.112 0.000 1.160 207 A CA 1.215 53.310 52.037 0.097 0.000 0.725 207 A CB -0.378 18.574 19.000 -0.079 0.000 0.784 207 A HN 0.214 nan 8.150 nan 0.000 0.472 208 V N -5.564 114.400 119.914 0.083 0.000 3.605 208 V HA 0.598 4.715 4.120 -0.005 0.000 0.284 208 V C 1.182 177.320 176.094 0.073 0.000 1.386 208 V CA 0.691 63.028 62.300 0.061 0.000 1.053 208 V CB -0.339 31.499 31.823 0.025 0.000 0.857 208 V HN 1.225 nan 8.190 nan 0.000 0.436 209 G N -0.390 108.469 108.800 0.099 0.000 2.192 209 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.193 209 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.193 209 G C 0.130 175.094 174.900 0.107 0.000 0.999 209 G CA -0.133 45.031 45.100 0.108 0.000 0.659 209 G HN 0.598 nan 8.290 nan 0.000 0.503 210 C N 1.159 120.506 119.300 0.077 0.000 2.601 210 C HA 0.675 5.132 4.460 -0.005 0.000 0.409 210 C C 1.403 176.438 174.990 0.074 0.000 1.293 210 C CA 0.439 59.491 59.018 0.057 0.000 2.101 210 C CB 1.211 28.965 27.740 0.024 0.000 2.639 210 C HN 0.584 nan 8.230 nan 0.000 0.592 211 S N 1.672 117.412 115.700 0.067 0.000 2.473 211 S HA 0.255 4.722 4.470 -0.005 0.000 0.312 211 S C 0.153 174.780 174.600 0.044 0.000 1.087 211 S CA -0.242 57.999 58.200 0.069 0.000 1.077 211 S CB 0.384 63.631 63.200 0.077 0.000 1.065 211 S HN 0.718 nan 8.310 nan 0.000 0.510 212 V N 6.623 126.565 119.914 0.046 0.000 3.214 212 V HA 0.151 4.268 4.120 -0.005 0.000 0.330 212 V C 1.224 177.340 176.094 0.037 0.000 1.403 212 V CA 0.272 62.593 62.300 0.035 0.000 1.143 212 V CB 0.171 32.014 31.823 0.033 0.000 1.098 212 V HN 0.754 nan 8.190 nan 0.000 0.463 213 V N 1.921 121.858 119.914 0.038 0.000 2.453 213 V HA -0.203 3.914 4.120 -0.005 0.000 0.252 213 V C 2.099 178.211 176.094 0.029 0.000 1.068 213 V CA 2.317 64.638 62.300 0.035 0.000 1.070 213 V CB -0.823 31.014 31.823 0.024 0.000 0.664 213 V HN 0.953 nan 8.190 nan 0.000 0.461 214 N N -0.186 118.528 118.700 0.024 0.000 2.276 214 N HA 0.137 4.874 4.740 -0.005 0.000 0.212 214 N C 0.045 175.563 175.510 0.014 0.000 1.127 214 N CA 0.047 53.108 53.050 0.019 0.000 0.834 214 N CB 0.184 38.681 38.487 0.017 0.000 1.014 214 N HN 0.475 nan 8.380 nan 0.000 0.491 215 I N 0.797 121.375 120.570 0.014 0.000 2.355 215 I HA 0.387 4.554 4.170 -0.005 0.000 0.288 215 I C 0.596 176.711 176.117 -0.003 0.000 0.999 215 I CA -1.086 60.215 61.300 0.002 0.000 1.163 215 I CB 1.746 39.746 38.000 0.000 0.000 1.316 215 I HN -0.043 nan 8.210 nan 0.000 0.454 216 G N 2.485 111.274 108.800 -0.017 0.000 2.476 216 G HA2 0.190 4.147 3.960 -0.005 0.000 0.286 216 G HA3 0.190 4.147 3.960 -0.005 0.000 0.286 216 G C 0.806 175.673 174.900 -0.055 0.000 1.177 216 G CA -0.228 44.861 45.100 -0.020 0.000 0.870 216 G HN 0.587 nan 8.290 nan 0.000 0.528 217 T N -0.410 114.119 114.554 -0.042 0.000 2.833 217 T HA -0.129 4.218 4.350 -0.005 0.000 0.269 217 T C 2.101 176.699 174.700 -0.170 0.000 1.054 217 T CA 1.722 63.784 62.100 -0.064 0.000 1.135 217 T CB -0.163 68.705 68.868 0.000 0.000 0.869 217 T HN 0.388 nan 8.240 nan 0.000 0.466 218 Q N 0.648 120.377 119.800 -0.119 0.000 2.311 218 Q HA 0.009 4.346 4.340 -0.005 0.000 0.203 218 Q C 1.926 177.829 176.000 -0.161 0.000 0.954 218 Q CA 0.747 56.470 55.803 -0.133 0.000 0.885 218 Q CB -0.195 28.496 28.738 -0.077 0.000 0.963 218 Q HN 0.649 nan 8.270 nan 0.000 0.471 219 D N 0.093 120.406 120.400 -0.145 0.000 2.178 219 D HA -0.107 4.530 4.640 -0.005 0.000 0.202 219 D C 1.683 177.883 176.300 -0.168 0.000 0.974 219 D CA 0.601 54.526 54.000 -0.124 0.000 0.841 219 D CB 0.437 41.189 40.800 -0.080 0.000 0.953 219 D HN 0.169 nan 8.370 nan 0.000 0.478 220 L N 0.722 121.764 121.223 -0.301 0.000 2.131 220 L HA 0.049 4.386 4.340 -0.005 0.000 0.206 220 L C 2.585 179.217 176.870 -0.397 0.000 1.087 220 L CA 0.682 55.302 54.840 -0.367 0.000 0.767 220 L CB -1.528 40.207 42.059 -0.541 0.000 0.917 220 L HN -0.096 nan 8.230 nan 0.000 0.441 221 A N 0.154 122.644 122.820 -0.550 0.000 1.908 221 A HA -0.201 4.116 4.320 -0.005 0.000 0.218 221 A C 2.128 179.673 177.584 -0.064 0.000 1.181 221 A CA 1.538 53.472 52.037 -0.172 0.000 0.627 221 A CB -0.423 18.513 19.000 -0.106 0.000 0.818 221 A HN 0.496 nan 8.150 nan 0.000 0.445 222 E N -1.494 118.650 120.200 -0.093 0.000 2.427 222 E HA 0.201 4.548 4.350 -0.005 0.000 0.196 222 E C 1.065 177.640 176.600 -0.041 0.000 1.028 222 E CA 0.252 56.617 56.400 -0.057 0.000 0.864 222 E CB -0.192 29.466 29.700 -0.070 0.000 0.813 222 E HN 0.768 nan 8.360 nan 0.000 0.514 223 G N 2.619 111.395 108.800 -0.040 0.000 2.221 223 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.265 223 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.265 223 G C -0.154 174.703 174.900 -0.071 0.000 1.041 223 G CA 0.004 45.109 45.100 0.009 0.000 0.807 223 G HN 0.177 nan 8.290 nan 0.000 0.502 224 R N 0.531 120.969 120.500 -0.103 0.000 2.483 224 R HA 0.116 4.453 4.340 -0.005 0.000 0.329 224 R C -0.334 175.862 176.300 -0.173 0.000 0.961 224 R CA -0.592 55.412 56.100 -0.159 0.000 1.041 224 R CB 0.714 30.947 30.300 -0.112 0.000 0.930 224 R HN 0.270 nan 8.270 nan 0.000 0.413 225 P HA -0.276 nan 4.420 nan 0.000 0.217 225 P C 0.636 177.976 177.300 0.067 0.000 1.162 225 P CA 1.757 64.628 63.100 -0.381 0.000 0.901 225 P CB -0.070 31.215 31.700 -0.693 0.000 0.793 226 H N -0.547 118.482 119.070 -0.069 0.000 2.352 226 H HA -0.059 4.494 4.556 -0.005 0.000 0.299 226 H C 2.338 177.675 175.328 0.016 0.000 1.097 226 H CA 0.833 56.880 56.048 -0.003 0.000 1.311 226 H CB -0.284 29.468 29.762 -0.016 0.000 1.377 226 H HN 0.096 nan 8.280 nan 0.000 0.504 227 L N -0.020 121.276 121.223 0.123 0.000 2.072 227 L HA -0.130 4.207 4.340 -0.005 0.000 0.205 227 L C 2.569 179.474 176.870 0.059 0.000 1.079 227 L CA 0.458 55.337 54.840 0.064 0.000 0.752 227 L CB -0.291 41.783 42.059 0.024 0.000 0.906 227 L HN 0.117 nan 8.230 nan 0.000 0.436 228 V N 0.425 120.386 119.914 0.078 0.000 2.295 228 V HA -0.293 3.824 4.120 -0.005 0.000 0.246 228 V C 2.442 178.602 176.094 0.110 0.000 1.049 228 V CA 1.702 64.064 62.300 0.102 0.000 1.024 228 V CB -0.442 31.494 31.823 0.187 0.000 0.648 228 V HN 0.348 nan 8.190 nan 0.000 0.447 229 L N 0.316 121.654 121.223 0.191 0.000 2.131 229 L HA -0.073 4.264 4.340 -0.005 0.000 0.210 229 L C 2.636 179.559 176.870 0.088 0.000 1.092 229 L CA 1.551 56.528 54.840 0.228 0.000 0.759 229 L CB -1.155 41.131 42.059 0.377 0.000 0.903 229 L HN 0.487 nan 8.230 nan 0.000 0.435 230 G N 0.395 109.235 108.800 0.067 0.000 2.433 230 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.216 230 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.216 230 G C 1.541 176.413 174.900 -0.046 0.000 1.186 230 G CA 0.778 45.888 45.100 0.016 0.000 0.779 230 G HN 0.207 nan 8.290 nan 0.000 0.543 231 L N 1.092 122.288 121.223 -0.044 0.000 1.989 231 L HA 0.015 4.352 4.340 -0.005 0.000 0.211 231 L C 2.736 179.514 176.870 -0.154 0.000 1.071 231 L CA 1.429 56.227 54.840 -0.070 0.000 0.749 231 L CB -0.665 41.372 42.059 -0.038 0.000 0.890 231 L HN 0.308 nan 8.230 nan 0.000 0.431 232 I N -1.091 119.345 120.570 -0.224 0.000 2.208 232 I HA -0.326 3.841 4.170 -0.005 0.000 0.245 232 I C 2.685 178.438 176.117 -0.606 0.000 1.097 232 I CA 1.534 62.586 61.300 -0.414 0.000 1.363 232 I CB -0.640 37.047 38.000 -0.522 0.000 1.051 232 I HN 0.389 nan 8.210 nan 0.000 0.413 233 S N 0.355 115.705 115.700 -0.583 0.000 2.370 233 S HA -0.253 4.214 4.470 -0.005 0.000 0.226 233 S C 2.022 176.479 174.600 -0.239 0.000 1.033 233 S CA 1.649 59.599 58.200 -0.417 0.000 1.011 233 S CB -0.141 63.013 63.200 -0.077 0.000 0.852 233 S HN 0.475 nan 8.310 nan 0.000 0.457 234 Q N 0.166 119.860 119.800 -0.177 0.000 2.083 234 Q HA 0.024 4.361 4.340 -0.005 0.000 0.198 234 Q C 2.364 178.281 176.000 -0.138 0.000 0.969 234 Q CA 1.366 57.097 55.803 -0.120 0.000 0.838 234 Q CB -0.303 28.391 28.738 -0.073 0.000 0.900 234 Q HN 0.509 nan 8.270 nan 0.000 0.436 235 L N 0.474 121.595 121.223 -0.171 0.000 2.046 235 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 235 L C 2.347 179.093 176.870 -0.207 0.000 1.077 235 L CA 1.040 55.782 54.840 -0.163 0.000 0.747 235 L CB -0.432 41.529 42.059 -0.164 0.000 0.896 235 L HN 0.261 nan 8.230 nan 0.000 0.432 236 I N -0.256 120.127 120.570 -0.312 0.000 2.226 236 I HA -0.291 3.876 4.170 -0.005 0.000 0.245 236 I C 2.495 178.486 176.117 -0.210 0.000 1.100 236 I CA 1.383 62.459 61.300 -0.372 0.000 1.374 236 I CB -0.305 37.374 38.000 -0.535 0.000 1.057 236 I HN 0.231 nan 8.210 nan 0.000 0.413 237 K N 0.508 120.808 120.400 -0.167 0.000 2.147 237 K HA -0.125 4.192 4.320 -0.005 0.000 0.205 237 K C 2.028 178.577 176.600 -0.084 0.000 1.049 237 K CA 1.110 57.329 56.287 -0.114 0.000 0.936 237 K CB -0.003 32.436 32.500 -0.103 0.000 0.722 237 K HN 0.238 nan 8.250 nan 0.000 0.446 238 I N 1.419 121.938 120.570 -0.084 0.000 2.315 238 I HA -0.248 3.919 4.170 -0.005 0.000 0.248 238 I C 2.561 178.647 176.117 -0.051 0.000 1.117 238 I CA 1.502 62.770 61.300 -0.054 0.000 1.404 238 I CB -0.939 37.032 38.000 -0.048 0.000 1.071 238 I HN 0.338 nan 8.210 nan 0.000 0.419 239 Q N 0.847 120.600 119.800 -0.078 0.000 2.083 239 Q HA -0.115 4.222 4.340 -0.005 0.000 0.198 239 Q C 2.341 178.312 176.000 -0.049 0.000 0.969 239 Q CA 1.143 56.900 55.803 -0.078 0.000 0.838 239 Q CB 0.209 28.872 28.738 -0.125 0.000 0.900 239 Q HN 0.456 nan 8.270 nan 0.000 0.436 240 L N 0.154 121.356 121.223 -0.035 0.000 2.127 240 L HA 0.044 4.381 4.340 -0.005 0.000 0.203 240 L C 0.923 177.833 176.870 0.065 0.000 1.080 240 L CA 0.359 55.212 54.840 0.021 0.000 0.768 240 L CB 0.132 42.206 42.059 0.025 0.000 0.924 240 L HN 0.171 nan 8.230 nan 0.000 0.444 241 L N 0.367 121.597 121.223 0.011 0.000 2.701 241 L HA 0.353 4.690 4.340 -0.005 0.000 0.237 241 L C 0.954 177.832 176.870 0.013 0.000 1.204 241 L CA -0.313 54.531 54.840 0.006 0.000 1.109 241 L CB 0.501 42.523 42.059 -0.062 0.000 1.409 241 L HN 0.016 nan 8.230 nan 0.000 0.428 242 A N -0.380 122.472 122.820 0.054 0.000 2.252 242 A HA 0.095 4.412 4.320 -0.005 0.000 0.213 242 A C 1.181 178.806 177.584 0.069 0.000 1.188 242 A CA 0.249 52.311 52.037 0.042 0.000 0.863 242 A CB 0.060 19.076 19.000 0.025 0.000 0.893 242 A HN 0.519 nan 8.150 nan 0.000 0.495 243 D N -0.370 120.109 120.400 0.132 0.000 2.389 243 D HA 0.140 4.777 4.640 -0.005 0.000 0.206 243 D C 0.461 176.821 176.300 0.100 0.000 1.055 243 D CA 0.128 54.229 54.000 0.169 0.000 0.856 243 D CB 0.067 41.081 40.800 0.356 0.000 0.957 243 D HN 0.310 nan 8.370 nan 0.000 0.509 244 L N 1.570 122.787 121.223 -0.009 0.000 2.544 244 L HA 0.169 4.506 4.340 -0.005 0.000 0.240 244 L C 0.013 176.852 176.870 -0.052 0.000 1.421 244 L CA 0.103 54.867 54.840 -0.127 0.000 1.206 244 L CB -0.931 40.993 42.059 -0.226 0.000 1.463 244 L HN 0.064 nan 8.230 nan 0.000 0.437 245 N N -0.154 118.546 118.700 -0.001 0.000 2.336 245 N HA 0.249 4.986 4.740 -0.005 0.000 0.290 245 N C 0.840 176.366 175.510 0.028 0.000 1.058 245 N CA -0.728 52.330 53.050 0.014 0.000 0.865 245 N CB 1.524 40.028 38.487 0.029 0.000 1.581 245 N HN 0.160 nan 8.380 nan 0.000 0.480 246 L N 2.497 123.734 121.223 0.023 0.000 2.127 246 L HA -0.204 4.133 4.340 -0.005 0.000 0.211 246 L C 2.871 179.762 176.870 0.035 0.000 1.089 246 L CA 1.810 56.667 54.840 0.027 0.000 0.757 246 L CB -0.683 41.390 42.059 0.022 0.000 0.899 246 L HN 0.707 nan 8.230 nan 0.000 0.434 247 K N 0.122 120.546 120.400 0.040 0.000 2.155 247 K HA -0.107 4.210 4.320 -0.005 0.000 0.203 247 K C 2.043 178.669 176.600 0.044 0.000 1.052 247 K CA 0.972 57.285 56.287 0.043 0.000 0.948 247 K CB -0.228 32.302 32.500 0.049 0.000 0.728 247 K HN 0.213 nan 8.250 nan 0.000 0.448 248 K N -0.047 120.382 120.400 0.047 0.000 2.211 248 K HA 0.036 4.353 4.320 -0.005 0.000 0.201 248 K C 0.259 176.894 176.600 0.058 0.000 1.052 248 K CA 0.935 57.254 56.287 0.052 0.000 0.973 248 K CB 0.210 32.745 32.500 0.059 0.000 0.766 248 K HN 0.305 nan 8.250 nan 0.000 0.466 249 T N 3.146 117.738 114.554 0.064 0.000 3.327 249 T HA 0.240 4.587 4.350 -0.005 0.000 0.373 249 T C -2.263 172.469 174.700 0.053 0.000 1.589 249 T CA -1.304 60.838 62.100 0.071 0.000 1.497 249 T CB 1.647 70.591 68.868 0.126 0.000 1.032 249 T HN -0.177 nan 8.240 nan 0.000 0.640 250 P HA -0.169 nan 4.420 nan 0.000 0.219 250 P C 1.011 178.326 177.300 0.026 0.000 1.147 250 P CA 1.171 64.290 63.100 0.031 0.000 0.821 250 P CB -0.106 31.610 31.700 0.027 0.000 0.771 251 Q N -0.340 119.478 119.800 0.031 0.000 2.385 251 Q HA 0.281 4.618 4.340 -0.005 0.000 0.273 251 Q C 1.103 177.102 176.000 -0.002 0.000 1.281 251 Q CA 1.030 56.846 55.803 0.021 0.000 0.952 251 Q CB -1.740 27.022 28.738 0.039 0.000 1.419 251 Q HN 0.380 nan 8.270 nan 0.000 0.472 252 L N 1.258 122.475 121.223 -0.010 0.000 2.611 252 L HA 0.699 5.036 4.340 -0.005 0.000 0.229 252 L C 1.367 178.203 176.870 -0.057 0.000 1.137 252 L CA 0.841 55.667 54.840 -0.023 0.000 0.901 252 L CB -1.144 40.913 42.059 -0.003 0.000 1.098 252 L HN 1.177 nan 8.230 nan 0.000 0.456 253 V N 0.230 120.087 119.914 -0.095 0.000 2.450 253 V HA 0.610 4.727 4.120 -0.005 0.000 0.281 253 V C 0.205 176.091 176.094 -0.347 0.000 1.019 253 V CA 0.797 63.004 62.300 -0.155 0.000 1.062 253 V CB -0.687 31.047 31.823 -0.149 0.000 0.979 253 V HN 0.963 nan 8.190 nan 0.000 0.477 262 V N 0.103 120.023 119.914 0.010 0.000 3.330 262 V HA 0.430 4.547 4.120 -0.005 0.000 0.273 262 V C 2.043 178.146 176.094 0.014 0.000 1.179 262 V CA 3.321 65.628 62.300 0.012 0.000 1.174 262 V CB -1.122 30.709 31.823 0.014 0.000 0.794 262 V HN 0.879 nan 8.190 nan 0.000 0.527 263 E N -0.654 119.553 120.200 0.013 0.000 2.526 263 E HA 0.141 4.488 4.350 -0.005 0.000 0.208 263 E C 1.652 178.259 176.600 0.013 0.000 0.997 263 E CA 0.529 56.939 56.400 0.016 0.000 0.961 263 E CB -0.068 29.641 29.700 0.015 0.000 1.030 263 E HN 0.858 nan 8.360 nan 0.000 0.483 264 E N 0.145 120.349 120.200 0.008 0.000 2.060 264 E HA 0.116 4.463 4.350 -0.005 0.000 0.189 264 E C 2.154 178.756 176.600 0.003 0.000 0.974 264 E CA 0.552 56.954 56.400 0.003 0.000 0.808 264 E CB 0.029 29.728 29.700 -0.001 0.000 0.768 264 E HN 0.412 nan 8.360 nan 0.000 0.453 265 L N 1.056 122.281 121.223 0.004 0.000 2.012 265 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 265 L C 2.506 179.379 176.870 0.006 0.000 1.073 265 L CA 1.038 55.879 54.840 0.001 0.000 0.748 265 L CB -0.471 41.587 42.059 -0.002 0.000 0.891 265 L HN 0.186 nan 8.230 nan 0.000 0.431 266 L N -0.502 120.731 121.223 0.016 0.000 2.263 266 L HA -0.230 4.107 4.340 -0.005 0.000 0.216 266 L C 2.225 179.115 176.870 0.034 0.000 1.111 266 L CA 1.283 56.139 54.840 0.028 0.000 0.773 266 L CB -0.369 41.711 42.059 0.036 0.000 0.906 266 L HN 0.283 nan 8.230 nan 0.000 0.439 267 R N -1.154 119.360 120.500 0.025 0.000 2.397 267 R HA 0.266 4.603 4.340 -0.005 0.000 0.241 267 R C 0.102 176.395 176.300 -0.012 0.000 0.914 267 R CA -0.251 55.864 56.100 0.025 0.000 1.071 267 R CB 0.462 30.782 30.300 0.034 0.000 1.116 267 R HN 0.209 nan 8.270 nan 0.000 0.524 268 L N 2.815 124.028 121.223 -0.015 0.000 2.349 268 L HA 0.264 4.601 4.340 -0.005 0.000 0.275 268 L C -2.107 174.735 176.870 -0.046 0.000 1.115 268 L CA -1.965 52.856 54.840 -0.030 0.000 0.820 268 L CB 0.908 42.956 42.059 -0.018 0.000 1.135 268 L HN -0.260 nan 8.230 nan 0.000 0.445 269 P HA 0.084 nan 4.420 nan 0.000 0.269 269 P C -2.067 175.202 177.300 -0.052 0.000 1.209 269 P CA -0.995 62.057 63.100 -0.080 0.000 0.776 269 P CB 0.294 31.939 31.700 -0.091 0.000 0.876 270 P HA -0.281 nan 4.420 nan 0.000 0.217 270 P C 1.383 178.647 177.300 -0.059 0.000 1.158 270 P CA 1.748 64.807 63.100 -0.069 0.000 0.887 270 P CB -0.278 31.380 31.700 -0.070 0.000 0.792 271 E N -0.328 119.848 120.200 -0.040 0.000 2.160 271 E HA -0.227 4.120 4.350 -0.005 0.000 0.195 271 E C 1.572 178.258 176.600 0.143 0.000 0.991 271 E CA 1.067 57.480 56.400 0.021 0.000 0.810 271 E CB -0.666 29.027 29.700 -0.012 0.000 0.742 271 E HN 0.188 nan 8.360 nan 0.000 0.466 272 K N 0.888 121.328 120.400 0.068 0.000 2.116 272 K HA 0.008 4.325 4.320 -0.005 0.000 0.203 272 K C 2.317 178.945 176.600 0.047 0.000 1.052 272 K CA 0.783 57.109 56.287 0.064 0.000 0.952 272 K CB -0.254 32.258 32.500 0.020 0.000 0.729 272 K HN 0.114 nan 8.250 nan 0.000 0.446 273 V N 1.831 121.750 119.914 0.008 0.000 2.343 273 V HA -0.222 3.895 4.120 -0.005 0.000 0.247 273 V C 2.381 178.474 176.094 -0.000 0.000 1.051 273 V CA 1.251 63.538 62.300 -0.021 0.000 1.036 273 V CB -0.487 31.288 31.823 -0.081 0.000 0.654 273 V HN 0.121 nan 8.190 nan 0.000 0.451 274 L N -0.410 120.810 121.223 -0.005 0.000 2.046 274 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 274 L C 2.198 179.220 176.870 0.254 0.000 1.077 274 L CA 1.845 56.726 54.840 0.067 0.000 0.747 274 L CB -0.534 41.591 42.059 0.109 0.000 0.896 274 L HN 0.200 nan 8.230 nan 0.000 0.432 275 L N -0.738 120.602 121.223 0.193 0.000 2.083 275 L HA -0.245 4.092 4.340 -0.005 0.000 0.209 275 L C 2.620 179.519 176.870 0.048 0.000 1.083 275 L CA 1.565 56.433 54.840 0.047 0.000 0.752 275 L CB -0.511 41.534 42.059 -0.023 0.000 0.899 275 L HN 0.316 nan 8.230 nan 0.000 0.433 276 K N -0.510 119.937 120.400 0.077 0.000 2.057 276 K HA -0.248 4.069 4.320 -0.005 0.000 0.206 276 K C 2.099 178.768 176.600 0.115 0.000 1.050 276 K CA 1.490 57.818 56.287 0.069 0.000 0.935 276 K CB -0.293 32.237 32.500 0.050 0.000 0.715 276 K HN 0.276 nan 8.250 nan 0.000 0.439 277 W N 1.421 122.706 121.300 -0.024 0.000 2.335 277 W HA -0.234 4.422 4.660 -0.005 0.000 0.311 277 W C 1.935 178.530 176.519 0.128 0.000 1.213 277 W CA 1.826 59.178 57.345 0.010 0.000 1.274 277 W CB -0.309 29.147 29.460 -0.007 0.000 1.148 277 W HN 0.030 nan 8.180 nan 0.000 0.498 278 M N 0.636 120.184 119.600 -0.086 0.000 2.117 278 M HA -0.238 4.239 4.480 -0.005 0.000 0.262 278 M C 1.618 177.776 176.300 -0.237 0.000 1.065 278 M CA 2.356 57.446 55.300 -0.351 0.000 1.114 278 M CB -0.557 31.987 32.600 -0.093 0.000 1.361 278 M HN 0.142 nan 8.290 nan 0.000 0.408 279 N N -0.775 117.860 118.700 -0.108 0.000 2.331 279 N HA -0.139 4.598 4.740 -0.005 0.000 0.180 279 N C 1.446 176.917 175.510 -0.064 0.000 1.019 279 N CA 0.752 53.761 53.050 -0.068 0.000 0.881 279 N CB -0.107 38.362 38.487 -0.031 0.000 0.972 279 N HN 0.253 nan 8.380 nan 0.000 0.435 280 F N 1.681 121.480 119.950 -0.252 0.000 2.095 280 F HA -0.213 4.311 4.527 -0.005 0.000 0.298 280 F C 2.271 177.872 175.800 -0.333 0.000 1.104 280 F CA 1.678 59.495 58.000 -0.305 0.000 1.232 280 F CB -0.182 38.566 39.000 -0.420 0.000 0.987 280 F HN 0.191 nan 8.300 nan 0.000 0.475 281 H N -0.111 118.817 119.070 -0.237 0.000 2.415 281 H HA 0.038 4.591 4.556 -0.005 0.000 0.297 281 H C 2.532 177.735 175.328 -0.208 0.000 1.048 281 H CA 1.427 57.301 56.048 -0.289 0.000 1.365 281 H CB -0.641 28.941 29.762 -0.301 0.000 1.421 281 H HN 0.321 nan 8.280 nan 0.000 0.533 282 L N 0.782 121.964 121.223 -0.069 0.000 2.042 282 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 282 L C 2.682 179.577 176.870 0.042 0.000 1.076 282 L CA 1.413 56.241 54.840 -0.020 0.000 0.749 282 L CB -0.287 41.734 42.059 -0.064 0.000 0.893 282 L HN 0.156 nan 8.230 nan 0.000 0.432 283 K N 0.464 120.839 120.400 -0.042 0.000 2.097 283 K HA -0.193 4.124 4.320 -0.005 0.000 0.206 283 K C 2.018 178.583 176.600 -0.059 0.000 1.049 283 K CA 1.386 57.640 56.287 -0.055 0.000 0.933 283 K CB 0.099 32.533 32.500 -0.111 0.000 0.717 283 K HN 0.243 nan 8.250 nan 0.000 0.442 284 K N -0.923 119.409 120.400 -0.114 0.000 2.288 284 K HA -0.024 4.293 4.320 -0.005 0.000 0.201 284 K C 1.738 178.337 176.600 -0.001 0.000 1.048 284 K CA 0.995 57.227 56.287 -0.093 0.000 0.956 284 K CB 0.159 32.563 32.500 -0.160 0.000 0.746 284 K HN 0.218 nan 8.250 nan 0.000 0.461 285 G N 0.195 109.034 108.800 0.065 0.000 3.088 285 G HA2 0.151 4.108 3.960 -0.005 0.000 0.212 285 G HA3 0.151 4.108 3.960 -0.005 0.000 0.212 285 G C 0.898 175.961 174.900 0.271 0.000 1.173 285 G CA 0.320 45.514 45.100 0.156 0.000 0.779 285 G HN 0.362 nan 8.290 nan 0.000 0.540 286 G N -1.110 107.801 108.800 0.184 0.000 2.176 286 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.253 286 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.253 286 G C 0.313 175.316 174.900 0.172 0.000 0.979 286 G CA 0.244 45.449 45.100 0.176 0.000 0.641 286 G HN 0.525 nan 8.290 nan 0.000 0.530 287 Y N 2.296 122.591 120.300 -0.007 0.000 2.632 287 Y HA 0.364 4.911 4.550 -0.005 0.000 0.329 287 Y C 1.738 177.502 175.900 -0.226 0.000 1.174 287 Y CA 0.953 58.834 58.100 -0.365 0.000 1.469 287 Y CB 0.563 38.720 38.460 -0.504 0.000 1.242 287 Y HN 0.208 nan 8.280 nan 0.000 0.540 288 K N 3.706 123.756 120.400 -0.583 0.000 2.099 288 K HA 0.017 4.334 4.320 -0.005 0.000 0.203 288 K C 0.326 176.657 176.600 -0.448 0.000 1.047 288 K CA 0.523 56.569 56.287 -0.403 0.000 0.963 288 K CB 0.043 32.352 32.500 -0.317 0.000 0.759 288 K HN 0.520 nan 8.250 nan 0.000 0.451 289 K N 1.616 121.566 120.400 -0.750 0.000 2.440 289 K HA 0.024 4.341 4.320 -0.005 0.000 0.270 289 K C -0.333 176.135 176.600 -0.219 0.000 0.980 289 K CA 0.524 56.525 56.287 -0.477 0.000 0.953 289 K CB 0.594 32.781 32.500 -0.522 0.000 0.925 289 K HN -0.065 nan 8.250 nan 0.000 0.497 290 T N 1.910 116.395 114.554 -0.115 0.000 2.821 290 T HA 0.167 4.514 4.350 -0.005 0.000 0.307 290 T C -0.217 174.452 174.700 -0.052 0.000 1.034 290 T CA -0.723 61.343 62.100 -0.055 0.000 0.953 290 T CB 0.711 69.541 68.868 -0.064 0.000 0.968 290 T HN 0.190 nan 8.240 nan 0.000 0.462 291 V N 4.151 124.039 119.914 -0.044 0.000 2.540 291 V HA 0.085 4.202 4.120 -0.005 0.000 0.297 291 V C 1.262 177.268 176.094 -0.147 0.000 1.024 291 V CA 0.504 62.734 62.300 -0.116 0.000 1.105 291 V CB 0.577 32.285 31.823 -0.192 0.000 0.938 291 V HN 1.093 nan 8.190 nan 0.000 0.482 292 S N 2.006 117.621 115.700 -0.142 0.000 2.733 292 S HA 0.263 4.730 4.470 -0.005 0.000 0.247 292 S C 0.111 174.641 174.600 -0.118 0.000 1.043 292 S CA -0.213 57.918 58.200 -0.115 0.000 1.066 292 S CB -0.032 63.129 63.200 -0.065 0.000 1.045 292 S HN 0.928 nan 8.310 nan 0.000 0.586 293 N N -0.461 118.125 118.700 -0.190 0.000 2.823 293 N HA 0.467 5.204 4.740 -0.005 0.000 0.251 293 N C -1.129 174.242 175.510 -0.232 0.000 1.392 293 N CA -1.007 51.980 53.050 -0.106 0.000 0.864 293 N CB -0.151 38.340 38.487 0.007 0.000 1.481 293 N HN -0.073 nan 8.380 nan 0.000 0.508 294 F N -0.136 119.830 119.950 0.026 0.000 2.660 294 F HA 0.361 4.885 4.527 -0.005 0.000 0.297 294 F C 1.372 177.206 175.800 0.056 0.000 1.132 294 F CA -0.038 57.991 58.000 0.048 0.000 1.372 294 F CB -0.302 38.749 39.000 0.085 0.000 1.003 294 F HN 0.690 nan 8.300 nan 0.000 0.524 295 S N -0.451 115.335 115.700 0.143 0.000 3.252 295 S HA 0.438 4.905 4.470 -0.005 0.000 0.175 295 S C 2.121 176.754 174.600 0.055 0.000 0.799 295 S CA 0.379 58.644 58.200 0.108 0.000 0.985 295 S CB -0.711 62.543 63.200 0.089 0.000 1.036 295 S HN 0.025 nan 8.310 nan 0.000 0.821 296 A N 2.399 125.239 122.820 0.033 0.000 1.892 296 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 296 A C 1.806 179.386 177.584 -0.006 0.000 1.188 296 A CA 2.221 54.267 52.037 0.015 0.000 0.631 296 A CB -1.448 17.556 19.000 0.008 0.000 0.822 296 A HN 0.666 nan 8.150 nan 0.000 0.447 297 D N -0.360 120.020 120.400 -0.033 0.000 2.182 297 D HA -0.090 4.547 4.640 -0.005 0.000 0.201 297 D C 1.579 177.821 176.300 -0.096 0.000 0.986 297 D CA 1.160 55.121 54.000 -0.065 0.000 0.847 297 D CB -0.139 40.597 40.800 -0.106 0.000 0.942 297 D HN 0.520 nan 8.370 nan 0.000 0.467 298 L N -0.121 121.036 121.223 -0.112 0.000 2.693 298 L HA 0.161 4.498 4.340 -0.005 0.000 0.235 298 L C 2.121 178.976 176.870 -0.025 0.000 1.127 298 L CA -0.157 54.562 54.840 -0.201 0.000 0.914 298 L CB 0.197 42.059 42.059 -0.329 0.000 1.193 298 L HN -0.161 nan 8.230 nan 0.000 0.502 299 K N 1.460 121.879 120.400 0.032 0.000 2.074 299 K HA -0.233 4.084 4.320 -0.005 0.000 0.209 299 K C 1.289 177.944 176.600 0.091 0.000 1.048 299 K CA 2.100 58.433 56.287 0.077 0.000 0.926 299 K CB 0.034 32.567 32.500 0.054 0.000 0.713 299 K HN 0.375 nan 8.250 nan 0.000 0.444 300 D N -0.789 119.654 120.400 0.071 0.000 2.370 300 D HA 0.057 4.694 4.640 -0.005 0.000 0.230 300 D C 0.456 176.828 176.300 0.119 0.000 1.143 300 D CA 0.695 54.746 54.000 0.085 0.000 0.834 300 D CB 0.202 41.041 40.800 0.066 0.000 0.944 300 D HN 0.266 nan 8.370 nan 0.000 0.504 301 A N -0.217 122.702 122.820 0.166 0.000 3.052 301 A HA -0.352 3.965 4.320 -0.005 0.000 0.271 301 A C 1.779 179.483 177.584 0.200 0.000 1.246 301 A CA 1.652 53.853 52.037 0.273 0.000 0.966 301 A CB -1.736 17.422 19.000 0.264 0.000 1.024 301 A HN 0.400 nan 8.150 nan 0.000 0.736 302 Q N -1.482 118.391 119.800 0.122 0.000 2.046 302 Q HA -0.068 4.269 4.340 -0.005 0.000 0.200 302 Q C 2.644 178.665 176.000 0.035 0.000 0.975 302 Q CA 1.953 57.843 55.803 0.146 0.000 0.836 302 Q CB -0.578 28.259 28.738 0.165 0.000 0.896 302 Q HN 1.205 nan 8.270 nan 0.000 0.428 303 A N 0.234 122.945 122.820 -0.180 0.000 1.877 303 A HA -0.209 4.108 4.320 -0.005 0.000 0.216 303 A C 1.912 179.355 177.584 -0.235 0.000 1.186 303 A CA 1.378 53.115 52.037 -0.499 0.000 0.620 303 A CB -0.931 17.774 19.000 -0.491 0.000 0.822 303 A HN 0.315 nan 8.150 nan 0.000 0.443 304 Y N 0.112 120.399 120.300 -0.021 0.000 2.165 304 Y HA -0.173 4.375 4.550 -0.004 0.000 0.286 304 Y C 2.939 178.853 175.900 0.023 0.000 1.155 304 Y CA 0.538 58.665 58.100 0.045 0.000 1.164 304 Y CB -1.059 37.506 38.460 0.175 0.000 0.978 304 Y HN 0.347 nan 8.280 nan 0.000 0.513 305 A N 0.068 123.026 122.820 0.230 0.000 1.849 305 A HA -0.234 4.083 4.320 -0.005 0.000 0.217 305 A C 2.094 179.728 177.584 0.083 0.000 1.202 305 A CA 2.029 54.163 52.037 0.160 0.000 0.629 305 A CB -1.434 17.684 19.000 0.197 0.000 0.834 305 A HN 0.347 nan 8.150 nan 0.000 0.447 306 F N -0.640 119.243 119.950 -0.112 0.000 2.091 306 F HA -0.204 4.320 4.527 -0.005 0.000 0.299 306 F C 2.144 177.848 175.800 -0.160 0.000 1.103 306 F CA 1.712 59.625 58.000 -0.145 0.000 1.228 306 F CB -0.801 38.029 39.000 -0.282 0.000 0.984 306 F HN 0.259 nan 8.300 nan 0.000 0.477 307 L N 0.100 121.323 121.223 -0.000 0.000 2.043 307 L HA -0.230 4.106 4.340 -0.005 0.000 0.212 307 L C 2.011 178.809 176.870 -0.121 0.000 1.075 307 L CA 1.831 56.620 54.840 -0.086 0.000 0.752 307 L CB -0.906 41.109 42.059 -0.072 0.000 0.891 307 L HN 0.165 nan 8.230 nan 0.000 0.432 308 L N -0.811 120.322 121.223 -0.150 0.000 2.109 308 L HA -0.119 4.218 4.340 -0.005 0.000 0.207 308 L C 2.147 178.852 176.870 -0.275 0.000 1.086 308 L CA 0.841 55.470 54.840 -0.352 0.000 0.760 308 L CB -0.721 40.901 42.059 -0.728 0.000 0.910 308 L HN 0.343 nan 8.230 nan 0.000 0.437 309 N N -0.256 118.369 118.700 -0.124 0.000 2.453 309 N HA -0.095 4.642 4.740 -0.005 0.000 0.183 309 N C 1.716 177.197 175.510 -0.049 0.000 1.041 309 N CA 0.967 54.010 53.050 -0.013 0.000 0.900 309 N CB 0.221 38.655 38.487 -0.088 0.000 0.961 309 N HN 0.196 nan 8.380 nan 0.000 0.443 310 V N 0.852 120.717 119.914 -0.082 0.000 2.426 310 V HA -0.002 4.115 4.120 -0.005 0.000 0.242 310 V C 2.310 178.330 176.094 -0.123 0.000 1.036 310 V CA 0.727 62.977 62.300 -0.084 0.000 1.044 310 V CB -0.211 31.564 31.823 -0.079 0.000 0.688 310 V HN 0.130 nan 8.190 nan 0.000 0.462 311 L N 0.188 121.310 121.223 -0.167 0.000 2.131 311 L HA 0.164 4.501 4.340 -0.005 0.000 0.206 311 L C 1.368 178.181 176.870 -0.095 0.000 1.087 311 L CA 1.319 56.061 54.840 -0.163 0.000 0.767 311 L CB -0.248 41.721 42.059 -0.151 0.000 0.917 311 L HN 0.349 nan 8.230 nan 0.000 0.441 312 A N -0.610 122.172 122.820 -0.063 0.000 3.317 312 A HA 0.368 4.685 4.320 -0.005 0.000 0.307 312 A C -1.883 175.743 177.584 0.071 0.000 1.003 312 A CA -0.804 51.211 52.037 -0.036 0.000 0.882 312 A CB 0.014 19.018 19.000 0.008 0.000 1.136 312 A HN -0.055 nan 8.150 nan 0.000 0.488 313 P HA -0.173 nan 4.420 nan 0.000 0.223 313 P C 0.913 178.215 177.300 0.004 0.000 1.151 313 P CA 1.135 64.250 63.100 0.025 0.000 0.787 313 P CB 0.285 31.977 31.700 -0.013 0.000 0.788 314 E N 0.110 120.277 120.200 -0.055 0.000 2.482 314 E HA -0.167 4.180 4.350 -0.005 0.000 0.196 314 E C 0.524 177.196 176.600 0.120 0.000 1.047 314 E CA 0.822 57.207 56.400 -0.026 0.000 0.869 314 E CB -1.134 28.516 29.700 -0.084 0.000 0.836 314 E HN 0.530 nan 8.360 nan 0.000 0.520 315 H N 0.320 119.362 119.070 -0.046 0.000 2.567 315 H HA 0.219 4.772 4.556 -0.005 0.000 0.267 315 H C 0.428 175.412 175.328 -0.574 0.000 1.148 315 H CA -0.555 55.381 56.048 -0.188 0.000 1.031 315 H CB 0.301 30.019 29.762 -0.074 0.000 1.691 315 H HN 0.262 nan 8.280 nan 0.000 0.588 316 C N 0.149 119.292 119.300 -0.261 0.000 2.649 316 C HA 0.322 4.779 4.460 -0.005 0.000 0.377 316 C C 0.483 175.347 174.990 -0.210 0.000 1.321 316 C CA -0.573 58.266 59.018 -0.298 0.000 2.368 316 C CB 1.188 28.907 27.740 -0.036 0.000 2.597 316 C HN 0.413 nan 8.230 nan 0.000 0.678 317 D N 1.862 122.179 120.400 -0.138 0.000 2.469 317 D HA 0.368 5.005 4.640 -0.005 0.000 0.251 317 D C -1.838 174.443 176.300 -0.032 0.000 1.173 317 D CA -1.615 52.340 54.000 -0.076 0.000 0.882 317 D CB 1.781 42.544 40.800 -0.061 0.000 1.129 317 D HN 0.285 nan 8.370 nan 0.000 0.549 318 P HA -0.123 nan 4.420 nan 0.000 0.219 318 P C 0.964 178.261 177.300 -0.006 0.000 1.144 318 P CA 0.980 64.070 63.100 -0.017 0.000 0.806 318 P CB 0.339 32.029 31.700 -0.017 0.000 0.771 319 A N -0.582 122.236 122.820 -0.004 0.000 2.067 319 A HA -0.146 4.171 4.320 -0.005 0.000 0.219 319 A C 2.180 179.775 177.584 0.018 0.000 1.158 319 A CA 1.976 54.017 52.037 0.006 0.000 0.661 319 A CB -1.750 17.252 19.000 0.004 0.000 0.801 319 A HN 0.347 nan 8.150 nan 0.000 0.452 320 T N -1.666 112.902 114.554 0.024 0.000 2.915 320 T HA -0.051 4.296 4.350 -0.005 0.000 0.269 320 T C 1.749 176.474 174.700 0.042 0.000 1.071 320 T CA 1.277 63.403 62.100 0.045 0.000 1.132 320 T CB -0.547 68.360 68.868 0.065 0.000 0.878 320 T HN 0.326 nan 8.240 nan 0.000 0.479 321 L N 0.825 122.062 121.223 0.023 0.000 2.083 321 L HA -0.027 4.310 4.340 -0.005 0.000 0.209 321 L C 1.579 178.470 176.870 0.034 0.000 1.083 321 L CA 1.562 56.416 54.840 0.023 0.000 0.752 321 L CB -0.448 41.615 42.059 0.006 0.000 0.899 321 L HN 0.266 nan 8.230 nan 0.000 0.433 322 D N 0.043 120.460 120.400 0.029 0.000 2.358 322 D HA 0.153 4.790 4.640 -0.005 0.000 0.224 322 D C 0.524 176.845 176.300 0.034 0.000 1.123 322 D CA 0.025 54.042 54.000 0.029 0.000 0.833 322 D CB 0.192 41.004 40.800 0.020 0.000 0.946 322 D HN 0.150 nan 8.370 nan 0.000 0.505 323 A N 0.854 123.699 122.820 0.043 0.000 2.451 323 A HA 0.130 4.447 4.320 -0.005 0.000 0.266 323 A C 1.158 178.772 177.584 0.049 0.000 1.119 323 A CA -0.017 52.048 52.037 0.047 0.000 0.786 323 A CB 0.458 19.494 19.000 0.059 0.000 1.061 323 A HN 0.072 nan 8.150 nan 0.000 0.503 324 K N 1.509 121.933 120.400 0.041 0.000 2.214 324 K HA 0.025 4.342 4.320 -0.005 0.000 0.201 324 K C -0.004 176.620 176.600 0.040 0.000 1.049 324 K CA 0.539 56.849 56.287 0.039 0.000 0.978 324 K CB 0.103 32.620 32.500 0.030 0.000 0.842 324 K HN 0.810 nan 8.250 nan 0.000 0.474 325 D N 1.186 121.608 120.400 0.038 0.000 2.256 325 D HA 0.045 4.682 4.640 -0.005 0.000 0.250 325 D C -1.580 174.748 176.300 0.047 0.000 1.093 325 D CA -2.243 51.780 54.000 0.037 0.000 0.882 325 D CB 1.420 42.238 40.800 0.030 0.000 1.185 325 D HN -0.138 nan 8.370 nan 0.000 0.437 326 P HA -0.168 nan 4.420 nan 0.000 0.217 326 P C 1.534 178.870 177.300 0.060 0.000 1.150 326 P CA 0.477 63.614 63.100 0.062 0.000 0.832 326 P CB 0.286 32.021 31.700 0.059 0.000 0.787 327 L N 0.500 121.751 121.223 0.046 0.000 2.201 327 L HA -0.072 4.265 4.340 -0.005 0.000 0.212 327 L C 2.479 179.369 176.870 0.035 0.000 1.105 327 L CA 1.763 56.625 54.840 0.037 0.000 0.775 327 L CB -1.273 40.802 42.059 0.028 0.000 0.913 327 L HN -0.061 nan 8.230 nan 0.000 0.440 328 E N -0.775 119.447 120.200 0.037 0.000 2.076 328 E HA -0.238 4.109 4.350 -0.005 0.000 0.190 328 E C 2.361 178.989 176.600 0.046 0.000 0.979 328 E CA 0.569 56.990 56.400 0.035 0.000 0.807 328 E CB -0.061 29.659 29.700 0.033 0.000 0.761 328 E HN 0.429 nan 8.360 nan 0.000 0.454 329 R N 0.014 120.551 120.500 0.062 0.000 2.115 329 R HA -0.069 4.268 4.340 -0.005 0.000 0.230 329 R C 2.114 178.468 176.300 0.090 0.000 1.111 329 R CA 1.073 57.223 56.100 0.084 0.000 0.976 329 R CB -0.145 30.217 30.300 0.103 0.000 0.870 329 R HN 0.166 nan 8.270 nan 0.000 0.445 330 A N 0.944 123.809 122.820 0.075 0.000 1.930 330 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 330 A C 1.851 179.442 177.584 0.011 0.000 1.175 330 A CA 1.193 53.261 52.037 0.052 0.000 0.627 330 A CB -0.267 18.755 19.000 0.037 0.000 0.815 330 A HN 0.295 nan 8.150 nan 0.000 0.443 331 E N 0.198 120.408 120.200 0.016 0.000 2.047 331 E HA -0.131 4.216 4.350 -0.005 0.000 0.191 331 E C 2.086 178.699 176.600 0.022 0.000 0.987 331 E CA 0.993 57.395 56.400 0.004 0.000 0.799 331 E CB -0.452 29.253 29.700 0.007 0.000 0.752 331 E HN 0.681 nan 8.360 nan 0.000 0.449 332 L N 0.471 121.721 121.223 0.045 0.000 2.046 332 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 332 L C 2.574 179.511 176.870 0.112 0.000 1.077 332 L CA 0.794 55.675 54.840 0.068 0.000 0.747 332 L CB -0.568 41.536 42.059 0.075 0.000 0.896 332 L HN -0.009 nan 8.230 nan 0.000 0.432 333 V N 0.086 120.068 119.914 0.113 0.000 2.358 333 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 333 V C 2.394 178.563 176.094 0.125 0.000 1.047 333 V CA 1.563 63.949 62.300 0.144 0.000 1.035 333 V CB -0.383 31.526 31.823 0.144 0.000 0.658 333 V HN 0.349 nan 8.190 nan 0.000 0.452 334 L N -0.210 121.028 121.223 0.026 0.000 2.131 334 L HA -0.150 4.187 4.340 -0.005 0.000 0.210 334 L C 2.546 179.446 176.870 0.051 0.000 1.092 334 L CA 1.440 56.269 54.840 -0.018 0.000 0.759 334 L CB -0.512 41.479 42.059 -0.113 0.000 0.903 334 L HN 0.313 nan 8.230 nan 0.000 0.435 335 S N -1.802 113.937 115.700 0.065 0.000 2.377 335 S HA -0.200 4.267 4.470 -0.005 0.000 0.223 335 S C 1.890 176.565 174.600 0.126 0.000 1.030 335 S CA 0.821 59.058 58.200 0.062 0.000 0.970 335 S CB -0.337 62.884 63.200 0.035 0.000 0.830 335 S HN 0.533 nan 8.310 nan 0.000 0.473 336 H N 0.965 120.068 119.070 0.054 0.000 2.387 336 H HA -0.003 4.550 4.556 -0.005 0.000 0.299 336 H C 2.145 177.535 175.328 0.105 0.000 1.090 336 H CA 0.984 57.079 56.048 0.078 0.000 1.332 336 H CB -0.113 29.699 29.762 0.083 0.000 1.386 336 H HN 0.410 nan 8.280 nan 0.000 0.516 337 A N 0.479 123.453 122.820 0.258 0.000 1.969 337 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 337 A C 2.171 179.856 177.584 0.169 0.000 1.169 337 A CA 1.616 53.775 52.037 0.203 0.000 0.635 337 A CB -0.334 18.852 19.000 0.311 0.000 0.810 337 A HN 0.538 nan 8.150 nan 0.000 0.445 338 E N 0.315 120.594 120.200 0.130 0.000 2.150 338 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 338 E C 2.076 178.711 176.600 0.059 0.000 0.985 338 E CA 1.207 57.647 56.400 0.065 0.000 0.814 338 E CB -0.171 29.544 29.700 0.025 0.000 0.752 338 E HN 0.609 nan 8.360 nan 0.000 0.466 339 R N -0.140 120.415 120.500 0.091 0.000 2.148 339 R HA 0.018 4.355 4.340 -0.005 0.000 0.223 339 R C 1.638 178.052 176.300 0.191 0.000 1.088 339 R CA 1.331 57.441 56.100 0.017 0.000 0.985 339 R CB -0.329 29.936 30.300 -0.058 0.000 0.880 339 R HN 0.397 nan 8.270 nan 0.000 0.451 340 M N -0.693 119.078 119.600 0.285 0.000 2.723 340 M HA 0.239 4.716 4.480 -0.005 0.000 0.270 340 M C -0.091 176.295 176.300 0.143 0.000 1.282 340 M CA 0.326 55.785 55.300 0.265 0.000 0.995 340 M CB 0.002 32.724 32.600 0.204 0.000 1.430 340 M HN 0.099 nan 8.290 nan 0.000 0.477 341 N N 0.535 119.300 118.700 0.109 0.000 2.778 341 N HA -0.173 4.564 4.740 -0.005 0.000 0.249 341 N C -0.563 174.981 175.510 0.056 0.000 1.069 341 N CA 0.607 53.697 53.050 0.066 0.000 0.831 341 N CB -0.763 37.762 38.487 0.064 0.000 1.142 341 N HN 0.875 nan 8.380 nan 0.000 0.573 342 C N 1.036 120.378 119.300 0.070 0.000 2.265 342 C HA 0.460 4.917 4.460 -0.005 0.000 0.332 342 C C 0.540 175.549 174.990 0.031 0.000 1.248 342 C CA -1.208 57.852 59.018 0.071 0.000 1.727 342 C CB 0.662 28.459 27.740 0.095 0.000 2.348 342 C HN 0.123 nan 8.230 nan 0.000 0.519 343 K N 4.250 124.622 120.400 -0.047 0.000 2.166 343 K HA 0.117 4.434 4.320 -0.005 0.000 0.273 343 K C 0.763 177.084 176.600 -0.465 0.000 1.095 343 K CA 0.063 56.204 56.287 -0.243 0.000 0.985 343 K CB 0.179 32.495 32.500 -0.307 0.000 1.172 343 K HN 0.770 nan 8.250 nan 0.000 0.401 344 R N 2.276 122.644 120.500 -0.221 0.000 2.570 344 R HA -0.069 4.268 4.340 -0.005 0.000 0.277 344 R C -0.577 175.513 176.300 -0.350 0.000 1.039 344 R CA 0.695 56.712 56.100 -0.140 0.000 1.065 344 R CB -0.108 30.140 30.300 -0.086 0.000 0.964 344 R HN 0.558 nan 8.270 nan 0.000 0.428 345 Y N 1.943 122.263 120.300 0.034 0.000 2.481 345 Y HA 0.226 4.772 4.550 -0.006 0.000 0.247 345 Y C 0.626 176.511 175.900 -0.025 0.000 1.151 345 Y CA -0.499 57.608 58.100 0.011 0.000 1.238 345 Y CB 0.431 38.916 38.460 0.042 0.000 1.179 345 Y HN 0.503 nan 8.280 nan 0.000 0.524 346 L N -1.166 120.071 121.223 0.023 0.000 2.322 346 L HA 0.859 5.196 4.340 -0.005 0.000 0.269 346 L C 0.096 176.896 176.870 -0.117 0.000 1.012 346 L CA -0.968 53.846 54.840 -0.044 0.000 0.815 346 L CB 1.791 43.798 42.059 -0.087 0.000 1.295 346 L HN -0.042 nan 8.230 nan 0.000 0.438 347 T N -1.811 112.697 114.554 -0.077 0.000 2.912 347 T HA 0.569 4.916 4.350 -0.005 0.000 0.280 347 T C 1.149 175.795 174.700 -0.089 0.000 0.989 347 T CA -0.162 61.893 62.100 -0.075 0.000 0.995 347 T CB 1.645 70.495 68.868 -0.032 0.000 1.077 347 T HN 0.836 nan 8.240 nan 0.000 0.531 348 A N -0.065 122.713 122.820 -0.070 0.000 1.978 348 A HA -0.095 4.222 4.320 -0.005 0.000 0.220 348 A C 2.237 179.812 177.584 -0.015 0.000 1.170 348 A CA 1.926 53.933 52.037 -0.050 0.000 0.636 348 A CB -1.129 17.855 19.000 -0.026 0.000 0.810 348 A HN 1.031 nan 8.150 nan 0.000 0.448 349 E N -0.114 120.082 120.200 -0.007 0.000 2.110 349 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 349 E C 1.749 178.362 176.600 0.022 0.000 0.988 349 E CA 1.310 57.717 56.400 0.013 0.000 0.804 349 E CB -0.139 29.570 29.700 0.015 0.000 0.745 349 E HN 0.750 nan 8.360 nan 0.000 0.458 350 E N -0.009 120.198 120.200 0.011 0.000 2.338 350 E HA -0.108 4.239 4.350 -0.005 0.000 0.197 350 E C 1.932 178.559 176.600 0.046 0.000 1.007 350 E CA 0.540 56.956 56.400 0.027 0.000 0.849 350 E CB 0.128 29.838 29.700 0.016 0.000 0.774 350 E HN 0.406 nan 8.360 nan 0.000 0.506 351 I N 0.197 120.788 120.570 0.035 0.000 2.429 351 I HA -0.160 4.007 4.170 -0.005 0.000 0.247 351 I C 2.410 178.601 176.117 0.123 0.000 1.099 351 I CA 0.497 61.859 61.300 0.103 0.000 1.422 351 I CB -0.098 37.950 38.000 0.081 0.000 1.112 351 I HN 0.067 nan 8.210 nan 0.000 0.430 352 V N -1.472 118.491 119.914 0.083 0.000 2.515 352 V HA -0.135 3.982 4.120 -0.005 0.000 0.250 352 V C 1.986 178.119 176.094 0.066 0.000 1.058 352 V CA 1.449 63.794 62.300 0.075 0.000 1.064 352 V CB -0.768 31.088 31.823 0.055 0.000 0.675 352 V HN 0.327 nan 8.190 nan 0.000 0.461 353 E N 1.310 121.547 120.200 0.061 0.000 2.478 353 E HA 0.090 4.437 4.350 -0.005 0.000 0.198 353 E C 1.937 178.574 176.600 0.062 0.000 1.046 353 E CA 0.884 57.317 56.400 0.055 0.000 0.870 353 E CB -0.330 29.401 29.700 0.052 0.000 0.818 353 E HN 0.971 nan 8.360 nan 0.000 0.527 354 G N 1.986 110.835 108.800 0.082 0.000 2.153 354 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.252 354 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.252 354 G C 0.449 175.405 174.900 0.094 0.000 0.994 354 G CA 0.701 45.855 45.100 0.092 0.000 0.698 354 G HN 0.326 nan 8.290 nan 0.000 0.521 355 S N -0.137 115.615 115.700 0.087 0.000 2.596 355 S HA 0.347 4.814 4.470 -0.005 0.000 0.298 355 S C 1.815 176.476 174.600 0.102 0.000 1.255 355 S CA 1.055 59.296 58.200 0.068 0.000 1.083 355 S CB 0.900 64.135 63.200 0.058 0.000 0.837 355 S HN 1.124 nan 8.310 nan 0.000 0.499 356 S N 3.785 119.529 115.700 0.072 0.000 2.349 356 S HA -0.139 4.327 4.470 -0.005 0.000 0.216 356 S C 2.139 176.794 174.600 0.092 0.000 1.033 356 S CA 2.244 60.509 58.200 0.108 0.000 1.021 356 S CB -1.108 62.131 63.200 0.065 0.000 0.968 356 S HN 0.973 nan 8.310 nan 0.000 0.426 357 T N 1.498 116.082 114.554 0.049 0.000 2.720 357 T HA -0.043 4.304 4.350 -0.005 0.000 0.268 357 T C 1.856 176.624 174.700 0.114 0.000 1.037 357 T CA 1.665 63.810 62.100 0.075 0.000 1.144 357 T CB -0.572 68.388 68.868 0.153 0.000 0.864 357 T HN 0.398 nan 8.240 nan 0.000 0.444 358 L N 0.969 122.270 121.223 0.130 0.000 2.017 358 L HA -0.094 4.243 4.340 -0.005 0.000 0.208 358 L C 2.793 179.804 176.870 0.234 0.000 1.073 358 L CA 1.524 56.463 54.840 0.165 0.000 0.745 358 L CB -0.617 41.517 42.059 0.126 0.000 0.894 358 L HN 0.332 nan 8.230 nan 0.000 0.432 359 N N 0.030 118.894 118.700 0.273 0.000 2.396 359 N HA -0.136 4.601 4.740 -0.005 0.000 0.180 359 N C 1.838 177.637 175.510 0.483 0.000 1.028 359 N CA 0.892 54.214 53.050 0.453 0.000 0.893 359 N CB 0.031 38.804 38.487 0.477 0.000 0.967 359 N HN 0.218 nan 8.380 nan 0.000 0.440 360 L N 1.333 122.681 121.223 0.208 0.000 2.027 360 L HA 0.006 4.343 4.340 -0.005 0.000 0.206 360 L C 2.245 179.155 176.870 0.067 0.000 1.074 360 L CA 1.440 56.196 54.840 -0.141 0.000 0.745 360 L CB -0.679 41.103 42.059 -0.462 0.000 0.898 360 L HN 0.026 nan 8.230 nan 0.000 0.433 361 A N -0.733 122.176 122.820 0.149 0.000 1.902 361 A HA -0.258 4.059 4.320 -0.005 0.000 0.217 361 A C 2.257 180.031 177.584 0.318 0.000 1.181 361 A CA 1.891 54.053 52.037 0.209 0.000 0.623 361 A CB -1.226 17.911 19.000 0.228 0.000 0.818 361 A HN 0.553 nan 8.150 nan 0.000 0.443 362 F N 0.978 121.052 119.950 0.207 0.000 2.095 362 F HA -0.156 4.369 4.527 -0.004 0.000 0.298 362 F C 2.289 178.247 175.800 0.263 0.000 1.104 362 F CA 1.791 59.911 58.000 0.201 0.000 1.232 362 F CB -0.603 38.468 39.000 0.118 0.000 0.987 362 F HN 0.025 nan 8.300 nan 0.000 0.475 363 V N 0.462 120.556 119.914 0.301 0.000 2.469 363 V HA -0.297 3.820 4.120 -0.005 0.000 0.251 363 V C 2.708 178.909 176.094 0.178 0.000 1.064 363 V CA 1.653 64.130 62.300 0.296 0.000 1.066 363 V CB -1.697 30.463 31.823 0.562 0.000 0.667 363 V HN 0.474 nan 8.190 nan 0.000 0.461 364 A N -0.637 122.264 122.820 0.135 0.000 1.898 364 A HA -0.266 4.051 4.320 -0.005 0.000 0.216 364 A C 2.274 179.920 177.584 0.103 0.000 1.181 364 A CA 1.841 53.904 52.037 0.044 0.000 0.620 364 A CB -0.476 18.588 19.000 0.106 0.000 0.819 364 A HN 0.587 nan 8.150 nan 0.000 0.442 365 Q N -0.292 119.612 119.800 0.175 0.000 2.084 365 Q HA -0.166 4.171 4.340 -0.005 0.000 0.202 365 Q C 1.884 177.925 176.000 0.070 0.000 0.978 365 Q CA 1.739 57.661 55.803 0.200 0.000 0.844 365 Q CB -0.218 28.678 28.738 0.263 0.000 0.898 365 Q HN 0.564 nan 8.270 nan 0.000 0.426 366 I N 0.656 121.192 120.570 -0.057 0.000 2.163 366 I HA -0.257 3.910 4.170 -0.005 0.000 0.243 366 I C 2.288 178.423 176.117 0.031 0.000 1.085 366 I CA 1.229 62.514 61.300 -0.024 0.000 1.347 366 I CB -1.530 36.477 38.000 0.011 0.000 1.044 366 I HN 0.283 nan 8.210 nan 0.000 0.408 367 F N 2.518 122.274 119.950 -0.324 0.000 2.046 367 F HA -0.243 4.281 4.527 -0.005 0.000 0.297 367 F C 2.715 178.244 175.800 -0.452 0.000 1.123 367 F CA 1.843 59.363 58.000 -0.800 0.000 1.199 367 F CB -0.756 37.530 39.000 -1.190 0.000 0.972 367 F HN 0.175 nan 8.300 nan 0.000 0.474 368 H N 0.286 119.227 119.070 -0.215 0.000 2.570 368 H HA -0.013 4.540 4.556 -0.005 0.000 0.280 368 H C 1.271 176.490 175.328 -0.182 0.000 1.038 368 H CA 1.164 57.075 56.048 -0.228 0.000 1.186 368 H CB -0.171 29.579 29.762 -0.021 0.000 1.339 368 H HN 0.508 nan 8.280 nan 0.000 0.615 369 E N -0.139 120.008 120.200 -0.088 0.000 2.536 369 E HA 0.144 4.491 4.350 -0.005 0.000 0.220 369 E C 0.045 176.613 176.600 -0.053 0.000 0.876 369 E CA -0.042 56.338 56.400 -0.034 0.000 1.190 369 E CB 1.240 30.956 29.700 0.025 0.000 1.191 369 E HN 0.091 nan 8.360 nan 0.000 0.557 370 R N 0.736 121.186 120.500 -0.083 0.000 2.536 370 R HA 0.224 4.561 4.340 -0.005 0.000 0.269 370 R C -0.799 175.560 176.300 0.099 0.000 1.113 370 R CA -0.145 55.954 56.100 -0.001 0.000 0.948 370 R CB 0.845 31.175 30.300 0.050 0.000 1.237 370 R HN 0.159 nan 8.270 nan 0.000 0.441 371 N N 0.780 119.553 118.700 0.121 0.000 3.634 371 N HA 0.569 5.306 4.740 -0.005 0.000 0.303 371 N C -1.035 174.698 175.510 0.373 0.000 1.336 371 N CA -0.315 52.987 53.050 0.420 0.000 0.652 371 N CB 0.363 38.919 38.487 0.115 0.000 3.532 371 N HN 0.520 nan 8.380 nan 0.000 0.466 372 G N -0.829 108.188 108.800 0.362 0.000 2.719 372 G HA2 0.725 4.682 3.960 -0.005 0.000 0.298 372 G HA3 0.725 4.682 3.960 -0.005 0.000 0.298 372 G C -2.098 172.907 174.900 0.174 0.000 1.411 372 G CA -0.403 44.878 45.100 0.301 0.000 0.991 372 G HN 0.744 nan 8.290 nan 0.000 0.509 373 L N 0.748 122.049 121.223 0.130 0.000 2.948 373 L HA 0.666 5.003 4.340 -0.005 0.000 0.248 373 L C -1.281 175.632 176.870 0.071 0.000 0.977 373 L CA -0.519 54.372 54.840 0.086 0.000 1.002 373 L CB 1.729 43.822 42.059 0.056 0.000 1.519 373 L HN 0.922 nan 8.230 nan 0.000 0.422 389 V N 1.344 121.276 119.914 0.030 0.000 2.436 389 V HA 0.063 4.180 4.120 -0.005 0.000 0.240 389 V C 1.974 178.093 176.094 0.041 0.000 1.040 389 V CA 1.326 63.645 62.300 0.033 0.000 1.052 389 V CB -0.567 31.270 31.823 0.023 0.000 0.707 389 V HN 0.601 nan 8.190 nan 0.000 0.469 390 E N 0.636 120.858 120.200 0.037 0.000 2.038 390 E HA -0.199 4.148 4.350 -0.005 0.000 0.195 390 E C 2.246 178.895 176.600 0.080 0.000 1.000 390 E CA 2.014 58.441 56.400 0.045 0.000 0.803 390 E CB -0.422 29.297 29.700 0.031 0.000 0.750 390 E HN 0.525 nan 8.360 nan 0.000 0.448 391 T N 0.807 115.414 114.554 0.088 0.000 2.684 391 T HA -0.257 4.090 4.350 -0.005 0.000 0.267 391 T C 2.079 176.895 174.700 0.192 0.000 1.036 391 T CA 1.281 63.472 62.100 0.151 0.000 1.148 391 T CB -0.680 68.243 68.868 0.091 0.000 0.863 391 T HN 0.346 nan 8.240 nan 0.000 0.436 392 C N 1.768 121.147 119.300 0.131 0.000 2.401 392 C HA -0.100 4.357 4.460 -0.005 0.000 0.276 392 C C 2.844 177.897 174.990 0.104 0.000 1.233 392 C CA 0.909 59.999 59.018 0.120 0.000 1.753 392 C CB -1.072 26.716 27.740 0.080 0.000 2.029 392 C HN 0.502 nan 8.230 nan 0.000 0.478 393 R N 0.576 121.127 120.500 0.085 0.000 2.088 393 R HA -0.122 4.215 4.340 -0.005 0.000 0.232 393 R C 1.986 178.328 176.300 0.069 0.000 1.136 393 R CA 2.189 58.325 56.100 0.061 0.000 0.926 393 R CB -0.639 29.686 30.300 0.042 0.000 0.837 393 R HN 0.620 nan 8.270 nan 0.000 0.429 394 D N 0.375 120.845 120.400 0.117 0.000 2.133 394 D HA -0.217 4.420 4.640 -0.005 0.000 0.195 394 D C 1.819 178.242 176.300 0.204 0.000 0.997 394 D CA 1.005 55.123 54.000 0.197 0.000 0.840 394 D CB -0.291 40.690 40.800 0.302 0.000 0.947 394 D HN 0.268 nan 8.370 nan 0.000 0.452 395 E N 1.481 121.766 120.200 0.142 0.000 2.038 395 E HA -0.217 4.130 4.350 -0.005 0.000 0.195 395 E C 2.133 178.737 176.600 0.007 0.000 1.000 395 E CA 0.926 57.322 56.400 -0.007 0.000 0.803 395 E CB -0.134 29.613 29.700 0.078 0.000 0.750 395 E HN 0.201 nan 8.360 nan 0.000 0.448 396 R N 0.270 120.791 120.500 0.035 0.000 2.073 396 R HA -0.139 4.198 4.340 -0.005 0.000 0.234 396 R C 2.737 179.032 176.300 -0.008 0.000 1.134 396 R CA 1.570 57.682 56.100 0.020 0.000 0.952 396 R CB -0.937 29.386 30.300 0.038 0.000 0.850 396 R HN 0.374 nan 8.270 nan 0.000 0.433 397 C N 0.331 119.607 119.300 -0.041 0.000 2.388 397 C HA -0.184 4.273 4.460 -0.005 0.000 0.277 397 C C 2.489 177.325 174.990 -0.256 0.000 1.210 397 C CA 1.086 60.005 59.018 -0.165 0.000 1.743 397 C CB -1.302 26.243 27.740 -0.325 0.000 2.047 397 C HN 0.626 nan 8.230 nan 0.000 0.458 398 Y N 0.346 120.636 120.300 -0.018 0.000 2.373 398 Y HA 0.002 4.549 4.550 -0.005 0.000 0.293 398 Y C 2.780 178.672 175.900 -0.013 0.000 1.129 398 Y CA 1.568 59.690 58.100 0.037 0.000 1.226 398 Y CB -0.522 37.953 38.460 0.025 0.000 1.000 398 Y HN 0.356 nan 8.280 nan 0.000 0.549 399 R N 0.620 121.134 120.500 0.024 0.000 2.073 399 R HA -0.152 4.185 4.340 -0.005 0.000 0.234 399 R C 1.925 178.134 176.300 -0.152 0.000 1.134 399 R CA 1.460 57.514 56.100 -0.077 0.000 0.952 399 R CB -0.436 29.816 30.300 -0.079 0.000 0.850 399 R HN 0.358 nan 8.270 nan 0.000 0.433 400 L N -0.771 120.358 121.223 -0.157 0.000 2.056 400 L HA -0.194 4.143 4.340 -0.005 0.000 0.207 400 L C 2.356 178.876 176.870 -0.583 0.000 1.078 400 L CA 1.271 55.971 54.840 -0.233 0.000 0.749 400 L CB -0.667 41.362 42.059 -0.050 0.000 0.901 400 L HN 0.373 nan 8.230 nan 0.000 0.433 401 W N 1.417 122.134 121.300 -0.972 0.000 2.332 401 W HA -0.235 4.422 4.660 -0.005 0.000 0.321 401 W C 2.310 178.571 176.519 -0.429 0.000 1.219 401 W CA 1.667 58.413 57.345 -0.999 0.000 1.277 401 W CB -0.435 28.675 29.460 -0.584 0.000 1.161 401 W HN -0.036 nan 8.180 nan 0.000 0.476 402 I N 0.889 121.205 120.570 -0.424 0.000 2.163 402 I HA -0.403 3.764 4.170 -0.005 0.000 0.243 402 I C 1.995 177.853 176.117 -0.431 0.000 1.085 402 I CA 2.178 63.151 61.300 -0.544 0.000 1.347 402 I CB -0.959 36.879 38.000 -0.271 0.000 1.044 402 I HN 0.117 nan 8.210 nan 0.000 0.408 403 N N 0.026 118.521 118.700 -0.342 0.000 2.519 403 N HA -0.146 4.591 4.740 -0.005 0.000 0.186 403 N C 1.646 177.051 175.510 -0.174 0.000 1.062 403 N CA 1.140 54.022 53.050 -0.280 0.000 0.910 403 N CB 0.011 38.311 38.487 -0.311 0.000 0.958 403 N HN 0.396 nan 8.380 nan 0.000 0.445 404 S N -0.359 115.221 115.700 -0.201 0.000 2.524 404 S HA 0.163 4.630 4.470 -0.005 0.000 0.215 404 S C 1.551 176.090 174.600 -0.102 0.000 0.986 404 S CA -0.257 57.910 58.200 -0.055 0.000 0.911 404 S CB -0.027 63.265 63.200 0.153 0.000 0.805 404 S HN 0.187 nan 8.310 nan 0.000 0.501 405 L N 1.228 122.290 121.223 -0.268 0.000 2.291 405 L HA 0.222 4.559 4.340 -0.005 0.000 0.214 405 L C 1.770 178.549 176.870 -0.152 0.000 1.120 405 L CA 0.730 55.409 54.840 -0.269 0.000 0.799 405 L CB -0.799 40.966 42.059 -0.490 0.000 0.925 405 L HN 0.638 nan 8.230 nan 0.000 0.446 406 G N 0.957 109.686 108.800 -0.117 0.000 2.203 406 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.231 406 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.231 406 G C 0.064 174.919 174.900 -0.074 0.000 1.058 406 G CA 0.037 45.098 45.100 -0.065 0.000 0.781 406 G HN 0.281 nan 8.290 nan 0.000 0.496 407 I N -0.667 119.842 120.570 -0.101 0.000 3.079 407 I HA 0.284 4.450 4.170 -0.005 0.000 0.295 407 I C 0.894 176.993 176.117 -0.030 0.000 1.094 407 I CA -0.527 60.721 61.300 -0.086 0.000 1.295 407 I CB 0.598 38.524 38.000 -0.124 0.000 1.443 407 I HN 0.055 nan 8.210 nan 0.000 0.607 408 D N 2.747 123.144 120.400 -0.005 0.000 2.348 408 D HA 0.065 4.702 4.640 -0.005 0.000 0.211 408 D C 0.096 176.451 176.300 0.092 0.000 0.998 408 D CA 0.503 54.526 54.000 0.039 0.000 0.873 408 D CB 0.418 41.243 40.800 0.041 0.000 0.925 408 D HN 0.345 nan 8.370 nan 0.000 0.524 409 S N -0.363 115.398 115.700 0.102 0.000 2.651 409 S HA 0.362 4.829 4.470 -0.005 0.000 0.291 409 S C -0.695 173.970 174.600 0.108 0.000 1.141 409 S CA -0.613 57.671 58.200 0.140 0.000 1.027 409 S CB 1.860 65.177 63.200 0.195 0.000 1.043 409 S HN 0.114 nan 8.310 nan 0.000 0.530 410 Y N 1.303 121.618 120.300 0.025 0.000 2.377 410 Y HA 0.564 5.111 4.550 -0.005 0.000 0.339 410 Y C -0.874 175.030 175.900 0.008 0.000 1.011 410 Y CA -0.706 57.397 58.100 0.005 0.000 1.093 410 Y CB 0.858 39.319 38.460 0.002 0.000 1.201 410 Y HN 0.356 nan 8.280 nan 0.000 0.455 411 V N 7.036 126.609 119.914 -0.568 0.000 2.370 411 V HA 0.218 4.335 4.120 -0.005 0.000 0.279 411 V C 0.053 176.010 176.094 -0.229 0.000 1.029 411 V CA -0.459 61.666 62.300 -0.291 0.000 0.870 411 V CB 1.236 32.902 31.823 -0.262 0.000 0.984 411 V HN 0.892 nan 8.190 nan 0.000 0.451 412 N N 3.008 121.730 118.700 0.037 0.000 2.463 412 N HA 0.079 4.816 4.740 -0.005 0.000 0.183 412 N C 0.279 175.822 175.510 0.055 0.000 1.064 412 N CA 0.318 53.443 53.050 0.124 0.000 0.879 412 N CB 0.455 39.048 38.487 0.176 0.000 1.148 412 N HN 0.606 nan 8.380 nan 0.000 0.451 413 N N 0.857 119.574 118.700 0.028 0.000 2.599 413 N HA 0.025 4.762 4.740 -0.005 0.000 0.283 413 N C 0.740 176.227 175.510 -0.039 0.000 1.160 413 N CA -0.082 52.980 53.050 0.019 0.000 0.869 413 N CB 1.644 40.181 38.487 0.084 0.000 1.448 413 N HN -0.176 nan 8.380 nan 0.000 0.535 414 V N 1.646 121.457 119.914 -0.172 0.000 2.828 414 V HA -0.056 4.061 4.120 -0.005 0.000 0.260 414 V C 1.288 177.208 176.094 -0.290 0.000 1.101 414 V CA 1.319 63.456 62.300 -0.271 0.000 1.123 414 V CB -1.118 30.471 31.823 -0.390 0.000 0.704 414 V HN 0.473 nan 8.190 nan 0.000 0.493 415 F N -0.279 119.695 119.950 0.039 0.000 2.446 415 F HA 0.221 4.745 4.527 -0.005 0.000 0.292 415 F C 2.673 178.492 175.800 0.031 0.000 1.096 415 F CA 0.936 58.954 58.000 0.031 0.000 1.438 415 F CB 0.077 39.095 39.000 0.030 0.000 1.107 415 F HN 0.103 nan 8.300 nan 0.000 0.546 416 E N 0.038 120.356 120.200 0.197 0.000 2.201 416 E HA -0.057 4.290 4.350 -0.005 0.000 0.193 416 E C 1.107 177.761 176.600 0.091 0.000 0.957 416 E CA 0.669 57.147 56.400 0.129 0.000 0.858 416 E CB -0.256 29.511 29.700 0.112 0.000 0.816 416 E HN 0.284 nan 8.360 nan 0.000 0.475 417 D N 0.433 120.877 120.400 0.073 0.000 2.378 417 D HA -0.064 4.573 4.640 -0.005 0.000 0.227 417 D C 1.327 177.668 176.300 0.068 0.000 1.012 417 D CA 0.246 54.284 54.000 0.064 0.000 0.905 417 D CB 0.516 41.345 40.800 0.049 0.000 0.895 417 D HN -0.032 nan 8.370 nan 0.000 0.532 418 V N -0.100 119.854 119.914 0.066 0.000 3.528 418 V HA 0.079 4.196 4.120 -0.005 0.000 0.294 418 V C 1.712 177.852 176.094 0.077 0.000 1.404 418 V CA 0.083 62.421 62.300 0.064 0.000 1.065 418 V CB -0.016 31.828 31.823 0.035 0.000 0.904 418 V HN -0.022 nan 8.190 nan 0.000 0.435 419 R N 1.722 122.271 120.500 0.081 0.000 2.148 419 R HA -0.093 4.244 4.340 -0.005 0.000 0.227 419 R C 1.574 177.916 176.300 0.070 0.000 1.103 419 R CA 1.719 57.863 56.100 0.073 0.000 0.983 419 R CB -0.312 30.029 30.300 0.069 0.000 0.874 419 R HN 0.761 nan 8.270 nan 0.000 0.451 420 N N -0.386 118.364 118.700 0.084 0.000 2.398 420 N HA 0.042 4.779 4.740 -0.005 0.000 0.188 420 N C 1.055 176.643 175.510 0.131 0.000 1.122 420 N CA 0.739 53.843 53.050 0.090 0.000 0.866 420 N CB 0.496 39.032 38.487 0.082 0.000 0.970 420 N HN 0.224 nan 8.380 nan 0.000 0.462 421 G N -0.156 108.715 108.800 0.119 0.000 2.220 421 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.269 421 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.269 421 G C 0.664 175.650 174.900 0.144 0.000 0.977 421 G CA 0.360 45.522 45.100 0.103 0.000 0.634 421 G HN 0.472 nan 8.290 nan 0.000 0.539 422 W N 0.901 122.225 121.300 0.040 0.000 2.358 422 W HA -0.043 4.614 4.660 -0.005 0.000 0.303 422 W C 2.254 178.824 176.519 0.084 0.000 1.208 422 W CA 1.759 59.151 57.345 0.079 0.000 1.274 422 W CB -0.247 29.250 29.460 0.062 0.000 1.138 422 W HN 0.389 nan 8.180 nan 0.000 0.515 423 I N 0.554 121.196 120.570 0.119 0.000 2.315 423 I HA -0.338 3.829 4.170 -0.005 0.000 0.248 423 I C 2.492 178.563 176.117 -0.076 0.000 1.117 423 I CA 0.961 62.263 61.300 0.003 0.000 1.404 423 I CB -0.741 37.288 38.000 0.049 0.000 1.071 423 I HN -0.085 nan 8.210 nan 0.000 0.419 424 L N 0.268 121.462 121.223 -0.049 0.000 2.083 424 L HA -0.215 4.122 4.340 -0.005 0.000 0.209 424 L C 2.543 179.334 176.870 -0.131 0.000 1.083 424 L CA 1.267 56.067 54.840 -0.065 0.000 0.752 424 L CB -0.513 41.525 42.059 -0.035 0.000 0.899 424 L HN 0.278 nan 8.230 nan 0.000 0.433 425 L N -0.504 120.607 121.223 -0.186 0.000 2.046 425 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 425 L C 2.544 179.276 176.870 -0.231 0.000 1.077 425 L CA 1.341 55.997 54.840 -0.307 0.000 0.747 425 L CB -0.473 41.332 42.059 -0.424 0.000 0.896 425 L HN 0.297 nan 8.230 nan 0.000 0.432 426 E N -0.409 119.697 120.200 -0.158 0.000 2.077 426 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 426 E C 2.283 178.826 176.600 -0.095 0.000 0.989 426 E CA 1.234 57.600 56.400 -0.057 0.000 0.800 426 E CB -0.014 29.586 29.700 -0.167 0.000 0.746 426 E HN 0.259 nan 8.360 nan 0.000 0.452 427 V N 1.432 121.262 119.914 -0.139 0.000 2.295 427 V HA -0.257 3.860 4.120 -0.005 0.000 0.246 427 V C 2.330 178.344 176.094 -0.133 0.000 1.049 427 V CA 1.444 63.642 62.300 -0.171 0.000 1.024 427 V CB -0.401 31.334 31.823 -0.146 0.000 0.648 427 V HN 0.263 nan 8.190 nan 0.000 0.447 428 L N -0.044 121.104 121.223 -0.126 0.000 2.083 428 L HA -0.208 4.129 4.340 -0.005 0.000 0.209 428 L C 2.332 179.124 176.870 -0.130 0.000 1.083 428 L CA 1.778 56.532 54.840 -0.144 0.000 0.752 428 L CB -0.563 41.364 42.059 -0.219 0.000 0.899 428 L HN 0.362 nan 8.230 nan 0.000 0.433 429 D N -0.465 119.865 120.400 -0.116 0.000 2.269 429 D HA -0.135 4.502 4.640 -0.005 0.000 0.208 429 D C 2.130 178.419 176.300 -0.019 0.000 0.963 429 D CA 0.875 54.846 54.000 -0.047 0.000 0.864 429 D CB 0.273 41.141 40.800 0.112 0.000 0.936 429 D HN 0.039 nan 8.370 nan 0.000 0.505 430 K N -0.027 120.336 120.400 -0.062 0.000 2.067 430 K HA 0.024 4.341 4.320 -0.005 0.000 0.203 430 K C 2.020 178.553 176.600 -0.111 0.000 1.048 430 K CA 0.297 56.526 56.287 -0.097 0.000 0.954 430 K CB -0.870 31.524 32.500 -0.177 0.000 0.737 430 K HN 0.082 nan 8.250 nan 0.000 0.444 431 V N 0.738 120.576 119.914 -0.126 0.000 2.626 431 V HA -0.047 4.069 4.120 -0.005 0.000 0.252 431 V C 0.635 176.835 176.094 0.177 0.000 1.067 431 V CA 1.387 63.667 62.300 -0.034 0.000 1.081 431 V CB 0.110 32.008 31.823 0.124 0.000 0.686 431 V HN 0.231 nan 8.190 nan 0.000 0.468 432 S N 0.678 116.445 115.700 0.112 0.000 2.279 432 S HA 0.470 4.937 4.470 -0.005 0.000 0.176 432 S C -2.768 171.848 174.600 0.027 0.000 1.554 432 S CA -1.168 57.111 58.200 0.131 0.000 1.242 432 S CB 0.970 64.247 63.200 0.128 0.000 1.163 432 S HN 0.275 nan 8.310 nan 0.000 0.449 433 P HA 0.071 nan 4.420 nan 0.000 0.263 433 P C 0.396 177.698 177.300 0.003 0.000 1.168 433 P CA 0.973 64.085 63.100 0.019 0.000 0.759 433 P CB 0.406 32.122 31.700 0.026 0.000 0.782 434 S N 0.306 116.008 115.700 0.003 0.000 3.127 434 S HA -0.210 4.257 4.470 -0.005 0.000 0.281 434 S C 1.542 176.097 174.600 -0.075 0.000 1.293 434 S CA 1.429 59.620 58.200 -0.015 0.000 1.156 434 S CB -2.116 61.083 63.200 -0.002 0.000 1.389 434 S HN 0.747 nan 8.310 nan 0.000 0.672 435 S N -0.175 115.459 115.700 -0.110 0.000 2.387 435 S HA 0.122 4.589 4.470 -0.005 0.000 0.226 435 S C 0.820 175.264 174.600 -0.260 0.000 1.026 435 S CA 0.743 58.842 58.200 -0.167 0.000 0.972 435 S CB -0.141 62.950 63.200 -0.182 0.000 0.814 435 S HN 0.416 nan 8.310 nan 0.000 0.477 436 V N 3.185 122.874 119.914 -0.375 0.000 2.530 436 V HA 0.249 4.366 4.120 -0.005 0.000 0.282 436 V C 0.229 175.932 176.094 -0.652 0.000 1.048 436 V CA -0.562 61.349 62.300 -0.649 0.000 0.997 436 V CB 0.783 31.905 31.823 -1.167 0.000 0.987 436 V HN 0.558 nan 8.190 nan 0.000 0.477 437 N N 3.414 121.828 118.700 -0.476 0.000 2.558 437 N HA 0.157 4.894 4.740 -0.005 0.000 0.233 437 N C 0.442 175.826 175.510 -0.209 0.000 1.038 437 N CA -0.534 52.382 53.050 -0.224 0.000 0.934 437 N CB 0.403 38.880 38.487 -0.017 0.000 1.175 437 N HN 0.731 nan 8.380 nan 0.000 0.512 438 W N 2.640 123.944 121.300 0.008 0.000 2.468 438 W HA -0.023 4.634 4.660 -0.005 0.000 0.262 438 W C 1.823 178.360 176.519 0.031 0.000 1.241 438 W CA 0.009 57.362 57.345 0.013 0.000 1.232 438 W CB 0.223 29.685 29.460 0.004 0.000 1.124 438 W HN 0.498 nan 8.180 nan 0.000 0.597 439 K N -0.679 119.815 120.400 0.156 0.000 2.211 439 K HA -0.124 4.193 4.320 -0.005 0.000 0.203 439 K C 1.114 177.648 176.600 -0.110 0.000 1.050 439 K CA 0.880 57.164 56.287 -0.005 0.000 0.945 439 K CB -0.272 32.147 32.500 -0.135 0.000 0.732 439 K HN 0.313 nan 8.250 nan 0.000 0.451 440 H N -0.726 118.395 119.070 0.084 0.000 2.529 440 H HA 0.274 4.827 4.556 -0.005 0.000 0.277 440 H C -0.008 175.378 175.328 0.097 0.000 1.004 440 H CA -0.019 56.071 56.048 0.070 0.000 1.167 440 H CB 0.427 30.197 29.762 0.014 0.000 1.445 440 H HN 0.082 nan 8.280 nan 0.000 0.554 441 A N 0.671 123.638 122.820 0.244 0.000 2.325 441 A HA 0.567 4.884 4.320 -0.005 0.000 0.333 441 A C -0.142 177.671 177.584 0.380 0.000 1.155 441 A CA -0.512 51.720 52.037 0.325 0.000 0.814 441 A CB 1.111 20.368 19.000 0.428 0.000 1.206 441 A HN 0.133 nan 8.150 nan 0.000 0.482 442 S N 0.981 116.904 115.700 0.372 0.000 2.498 442 S HA 0.381 4.848 4.470 -0.005 0.000 0.317 442 S C -0.285 174.370 174.600 0.093 0.000 1.090 442 S CA -0.628 57.687 58.200 0.191 0.000 1.089 442 S CB 1.221 64.434 63.200 0.022 0.000 0.997 442 S HN 0.695 nan 8.310 nan 0.000 0.470 443 K N 3.154 123.395 120.400 -0.265 0.000 2.298 443 K HA 0.333 4.650 4.320 -0.005 0.000 0.280 443 K C -2.609 173.598 176.600 -0.656 0.000 1.032 443 K CA -1.563 54.088 56.287 -1.059 0.000 0.958 443 K CB 0.220 32.196 32.500 -0.872 0.000 0.978 443 K HN 0.204 nan 8.250 nan 0.000 0.472 444 P HA 0.113 nan 4.420 nan 0.000 0.272 444 P C -2.456 174.655 177.300 -0.315 0.000 1.240 444 P CA -0.992 61.873 63.100 -0.391 0.000 0.791 444 P CB -0.011 31.488 31.700 -0.335 0.000 0.978 445 P HA 0.185 nan 4.420 nan 0.000 0.271 445 P C -0.815 176.407 177.300 -0.131 0.000 1.218 445 P CA 0.308 63.325 63.100 -0.138 0.000 0.780 445 P CB 0.498 32.140 31.700 -0.096 0.000 0.901 446 I N 3.323 123.830 120.570 -0.104 0.000 2.339 446 I HA 0.206 4.373 4.170 -0.005 0.000 0.290 446 I C 1.222 177.293 176.117 -0.078 0.000 0.994 446 I CA -0.559 60.679 61.300 -0.103 0.000 1.191 446 I CB 1.649 39.592 38.000 -0.096 0.000 1.343 446 I HN 0.342 nan 8.210 nan 0.000 0.458 447 K N 4.161 124.513 120.400 -0.079 0.000 2.365 447 K HA 0.310 4.627 4.320 -0.005 0.000 0.195 447 K C 0.248 176.822 176.600 -0.044 0.000 1.079 447 K CA 0.426 56.684 56.287 -0.049 0.000 0.979 447 K CB 0.472 32.951 32.500 -0.035 0.000 0.929 447 K HN 0.410 nan 8.250 nan 0.000 0.523 448 M N 2.404 121.951 119.600 -0.089 0.000 2.077 448 M HA 0.200 4.677 4.480 -0.005 0.000 0.348 448 M C -1.825 174.386 176.300 -0.147 0.000 1.252 448 M CA -2.575 52.673 55.300 -0.086 0.000 1.096 448 M CB 0.639 33.153 32.600 -0.145 0.000 1.568 448 M HN -0.261 nan 8.290 nan 0.000 0.456 449 P HA -0.206 nan 4.420 nan 0.000 0.216 449 P C 1.374 178.685 177.300 0.019 0.000 1.154 449 P CA 1.546 64.653 63.100 0.012 0.000 0.865 449 P CB -0.238 31.502 31.700 0.067 0.000 0.789 450 F N -0.499 119.466 119.950 0.025 0.000 2.333 450 F HA -0.048 4.476 4.527 -0.005 0.000 0.300 450 F C 1.867 177.691 175.800 0.040 0.000 1.083 450 F CA 0.909 58.927 58.000 0.029 0.000 1.395 450 F CB -0.907 38.109 39.000 0.026 0.000 1.056 450 F HN -0.239 nan 8.300 nan 0.000 0.529 451 R N 0.859 120.918 120.500 -0.735 0.000 2.093 451 R HA -0.004 4.332 4.340 -0.005 0.000 0.224 451 R C 2.144 178.349 176.300 -0.157 0.000 1.101 451 R CA 1.179 56.957 56.100 -0.537 0.000 0.979 451 R CB -0.221 29.720 30.300 -0.598 0.000 0.877 451 R HN 0.351 nan 8.270 nan 0.000 0.441 452 K N 0.235 120.572 120.400 -0.106 0.000 2.025 452 K HA -0.058 4.259 4.320 -0.005 0.000 0.207 452 K C 2.059 178.671 176.600 0.020 0.000 1.049 452 K CA 1.169 57.447 56.287 -0.015 0.000 0.933 452 K CB -0.047 32.449 32.500 -0.007 0.000 0.714 452 K HN -0.035 nan 8.250 nan 0.000 0.438 453 V N 1.967 121.898 119.914 0.028 0.000 2.343 453 V HA -0.213 3.904 4.120 -0.005 0.000 0.247 453 V C 2.142 178.270 176.094 0.057 0.000 1.051 453 V CA 1.708 64.039 62.300 0.051 0.000 1.036 453 V CB -0.372 31.496 31.823 0.074 0.000 0.654 453 V HN 0.277 nan 8.190 nan 0.000 0.451 454 E N 0.141 120.388 120.200 0.078 0.000 2.150 454 E HA -0.133 4.214 4.350 -0.005 0.000 0.193 454 E C 2.088 178.722 176.600 0.058 0.000 0.985 454 E CA 0.719 57.170 56.400 0.086 0.000 0.814 454 E CB -0.411 29.381 29.700 0.154 0.000 0.752 454 E HN 0.567 nan 8.360 nan 0.000 0.466 455 N N 0.410 119.147 118.700 0.062 0.000 2.080 455 N HA -0.118 4.619 4.740 -0.005 0.000 0.189 455 N C 1.972 177.495 175.510 0.022 0.000 1.036 455 N CA 1.150 54.241 53.050 0.067 0.000 0.846 455 N CB -0.730 37.834 38.487 0.130 0.000 1.015 455 N HN 0.162 nan 8.380 nan 0.000 0.423 456 C N 0.939 120.257 119.300 0.029 0.000 2.425 456 C HA -0.029 4.428 4.460 -0.005 0.000 0.277 456 C C 2.397 177.381 174.990 -0.010 0.000 1.280 456 C CA 0.245 59.270 59.018 0.011 0.000 1.744 456 C CB -1.513 26.242 27.740 0.025 0.000 1.989 456 C HN 0.521 nan 8.230 nan 0.000 0.491 457 N N 0.013 118.711 118.700 -0.004 0.000 2.104 457 N HA -0.230 4.507 4.740 -0.005 0.000 0.190 457 N C 1.950 177.427 175.510 -0.055 0.000 1.024 457 N CA 1.008 54.045 53.050 -0.020 0.000 0.853 457 N CB -0.262 38.222 38.487 -0.006 0.000 1.008 457 N HN 0.631 nan 8.380 nan 0.000 0.424 458 Q N 0.864 120.624 119.800 -0.068 0.000 2.224 458 Q HA -0.098 4.239 4.340 -0.005 0.000 0.203 458 Q C 1.924 177.837 176.000 -0.146 0.000 0.970 458 Q CA 0.798 56.530 55.803 -0.118 0.000 0.865 458 Q CB 0.277 28.936 28.738 -0.132 0.000 0.922 458 Q HN 0.215 nan 8.270 nan 0.000 0.445 459 V N 0.513 120.356 119.914 -0.118 0.000 2.270 459 V HA -0.268 3.849 4.120 -0.005 0.000 0.245 459 V C 2.100 178.123 176.094 -0.119 0.000 1.043 459 V CA 1.382 63.606 62.300 -0.126 0.000 1.014 459 V CB -0.410 31.366 31.823 -0.077 0.000 0.645 459 V HN 0.304 nan 8.190 nan 0.000 0.447 460 I N 0.086 120.610 120.570 -0.078 0.000 2.179 460 I HA -0.219 3.948 4.170 -0.005 0.000 0.242 460 I C 2.418 178.476 176.117 -0.098 0.000 1.088 460 I CA 1.620 62.883 61.300 -0.062 0.000 1.357 460 I CB -0.724 37.257 38.000 -0.032 0.000 1.051 460 I HN 0.266 nan 8.210 nan 0.000 0.409 461 K N 1.026 121.361 120.400 -0.109 0.000 2.020 461 K HA -0.210 4.107 4.320 -0.005 0.000 0.212 461 K C 2.205 178.700 176.600 -0.175 0.000 1.050 461 K CA 1.900 58.112 56.287 -0.125 0.000 0.929 461 K CB -0.296 32.129 32.500 -0.124 0.000 0.714 461 K HN 0.245 nan 8.250 nan 0.000 0.443 462 I N 0.681 121.120 120.570 -0.218 0.000 2.163 462 I HA -0.211 3.956 4.170 -0.005 0.000 0.243 462 I C 2.529 178.395 176.117 -0.419 0.000 1.085 462 I CA 1.417 62.541 61.300 -0.294 0.000 1.347 462 I CB -0.787 37.025 38.000 -0.314 0.000 1.044 462 I HN 0.460 nan 8.210 nan 0.000 0.408 463 G N 1.054 109.604 108.800 -0.418 0.000 2.469 463 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.219 463 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.219 463 G C 1.743 176.362 174.900 -0.467 0.000 1.150 463 G CA 0.744 45.473 45.100 -0.619 0.000 0.763 463 G HN 0.350 nan 8.290 nan 0.000 0.561 464 K N -0.019 120.251 120.400 -0.217 0.000 2.148 464 K HA -0.041 4.276 4.320 -0.005 0.000 0.204 464 K C 2.692 179.201 176.600 -0.151 0.000 1.050 464 K CA 1.029 57.246 56.287 -0.117 0.000 0.942 464 K CB -0.135 32.323 32.500 -0.070 0.000 0.724 464 K HN 0.373 nan 8.250 nan 0.000 0.446 465 Q N 0.494 120.170 119.800 -0.207 0.000 2.224 465 Q HA -0.048 4.289 4.340 -0.005 0.000 0.203 465 Q C 1.532 177.406 176.000 -0.211 0.000 0.970 465 Q CA 0.809 56.504 55.803 -0.180 0.000 0.865 465 Q CB 0.062 28.689 28.738 -0.185 0.000 0.922 465 Q HN 0.307 nan 8.270 nan 0.000 0.445 466 L N 0.567 121.558 121.223 -0.388 0.000 2.627 466 L HA 0.036 4.373 4.340 -0.005 0.000 0.232 466 L C -0.128 176.641 176.870 -0.169 0.000 1.150 466 L CA -0.033 54.537 54.840 -0.449 0.000 0.917 466 L CB 0.171 41.528 42.059 -1.169 0.000 1.104 466 L HN 0.084 nan 8.230 nan 0.000 0.445 467 K N -1.289 119.067 120.400 -0.073 0.000 3.230 467 K HA -0.191 4.126 4.320 -0.005 0.000 0.285 467 K C 0.007 176.745 176.600 0.230 0.000 1.196 467 K CA 0.826 57.158 56.287 0.074 0.000 0.838 467 K CB -2.617 29.945 32.500 0.104 0.000 1.262 467 K HN 0.260 nan 8.250 nan 0.000 0.492 468 F N 0.450 120.359 119.950 -0.069 0.000 2.426 468 F HA 0.050 4.574 4.527 -0.005 0.000 0.309 468 F C 1.581 177.364 175.800 -0.028 0.000 1.246 468 F CA -0.447 57.517 58.000 -0.061 0.000 1.229 468 F CB 0.623 39.559 39.000 -0.106 0.000 1.255 468 F HN -0.035 nan 8.300 nan 0.000 0.558 469 S N 2.547 118.338 115.700 0.151 0.000 2.665 469 S HA 0.294 4.761 4.470 -0.005 0.000 0.230 469 S C -0.354 174.289 174.600 0.072 0.000 1.326 469 S CA -0.661 57.589 58.200 0.084 0.000 1.055 469 S CB -0.509 62.721 63.200 0.050 0.000 1.178 469 S HN 0.362 nan 8.310 nan 0.000 0.489 470 L N 5.227 126.495 121.223 0.075 0.000 3.108 470 L HA 0.294 4.631 4.340 -0.005 0.000 0.251 470 L C 0.384 177.274 176.870 0.032 0.000 1.315 470 L CA -0.148 54.724 54.840 0.053 0.000 1.048 470 L CB -0.054 42.038 42.059 0.055 0.000 1.432 470 L HN 0.571 nan 8.230 nan 0.000 0.543 471 V N -1.203 118.729 119.914 0.030 0.000 2.557 471 V HA 0.129 4.246 4.120 -0.005 0.000 0.301 471 V C 1.268 177.371 176.094 0.016 0.000 1.026 471 V CA 0.059 62.372 62.300 0.021 0.000 1.137 471 V CB -0.032 31.804 31.823 0.021 0.000 0.917 471 V HN 0.905 nan 8.190 nan 0.000 0.484 472 N N 1.542 120.249 118.700 0.012 0.000 2.735 472 N HA -0.141 4.596 4.740 -0.005 0.000 0.248 472 N C -0.477 175.039 175.510 0.010 0.000 1.083 472 N CA 0.524 53.579 53.050 0.009 0.000 0.703 472 N CB -0.441 38.052 38.487 0.009 0.000 1.005 472 N HN 0.721 nan 8.380 nan 0.000 0.550 473 V N 0.582 120.503 119.914 0.011 0.000 2.555 473 V HA 0.874 4.991 4.120 -0.005 0.000 0.302 473 V C 0.334 176.432 176.094 0.008 0.000 1.038 473 V CA -0.209 62.098 62.300 0.013 0.000 0.887 473 V CB 1.668 33.502 31.823 0.019 0.000 0.991 473 V HN 0.351 nan 8.190 nan 0.000 0.434 474 A N 2.556 125.382 122.820 0.009 0.000 2.423 474 A HA 0.772 5.089 4.320 -0.005 0.000 0.304 474 A C 1.182 178.771 177.584 0.009 0.000 1.104 474 A CA 0.041 52.082 52.037 0.006 0.000 0.757 474 A CB 1.539 20.544 19.000 0.008 0.000 1.313 474 A HN 1.020 nan 8.150 nan 0.000 0.423 475 G N 0.323 109.127 108.800 0.006 0.000 2.450 475 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.220 475 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.220 475 G C 1.159 176.071 174.900 0.020 0.000 1.130 475 G CA 1.139 46.245 45.100 0.010 0.000 0.760 475 G HN 0.755 nan 8.290 nan 0.000 0.557 476 N N 0.961 119.674 118.700 0.021 0.000 2.453 476 N HA -0.088 4.649 4.740 -0.005 0.000 0.183 476 N C 1.245 176.769 175.510 0.024 0.000 1.041 476 N CA 0.888 53.953 53.050 0.025 0.000 0.900 476 N CB -0.189 38.313 38.487 0.025 0.000 0.961 476 N HN 0.236 nan 8.380 nan 0.000 0.443 477 D N 0.517 120.930 120.400 0.022 0.000 2.178 477 D HA -0.053 4.584 4.640 -0.005 0.000 0.202 477 D C 1.967 178.285 176.300 0.030 0.000 0.974 477 D CA 0.513 54.527 54.000 0.023 0.000 0.841 477 D CB 0.157 40.969 40.800 0.020 0.000 0.953 477 D HN 0.428 nan 8.370 nan 0.000 0.478 478 I N 0.547 121.137 120.570 0.033 0.000 2.353 478 I HA -0.182 3.985 4.170 -0.005 0.000 0.248 478 I C 2.406 178.552 176.117 0.048 0.000 1.119 478 I CA 0.400 61.726 61.300 0.044 0.000 1.417 478 I CB -0.078 37.946 38.000 0.039 0.000 1.078 478 I HN -0.142 nan 8.210 nan 0.000 0.421 479 V N 0.672 120.610 119.914 0.040 0.000 2.295 479 V HA -0.307 3.810 4.120 -0.005 0.000 0.246 479 V C 2.346 178.462 176.094 0.037 0.000 1.049 479 V CA 1.844 64.168 62.300 0.040 0.000 1.024 479 V CB -0.826 31.017 31.823 0.034 0.000 0.648 479 V HN 0.486 nan 8.190 nan 0.000 0.447 480 Q N 0.085 119.904 119.800 0.032 0.000 2.291 480 Q HA 0.060 4.397 4.340 -0.005 0.000 0.205 480 Q C 1.528 177.545 176.000 0.028 0.000 0.970 480 Q CA 0.868 56.686 55.803 0.026 0.000 0.876 480 Q CB -0.073 28.676 28.738 0.019 0.000 0.935 480 Q HN 0.805 nan 8.270 nan 0.000 0.455 481 G N 2.320 111.144 108.800 0.040 0.000 2.255 481 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.239 481 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.239 481 G C -0.352 174.565 174.900 0.029 0.000 1.083 481 G CA -0.079 45.052 45.100 0.052 0.000 0.826 481 G HN 0.300 nan 8.290 nan 0.000 0.493 482 N N 0.712 119.430 118.700 0.030 0.000 2.410 482 N HA 0.092 4.829 4.740 -0.005 0.000 0.281 482 N C 1.774 177.297 175.510 0.023 0.000 1.241 482 N CA 0.381 53.438 53.050 0.011 0.000 0.998 482 N CB 0.180 38.678 38.487 0.017 0.000 1.376 482 N HN 0.600 nan 8.380 nan 0.000 0.490 483 K N 2.658 123.030 120.400 -0.048 0.000 2.074 483 K HA -0.234 4.083 4.320 -0.005 0.000 0.209 483 K C 1.629 178.252 176.600 0.039 0.000 1.048 483 K CA 1.407 57.634 56.287 -0.100 0.000 0.926 483 K CB 0.115 32.321 32.500 -0.492 0.000 0.713 483 K HN 0.473 nan 8.250 nan 0.000 0.444 484 K N 1.025 121.423 120.400 -0.003 0.000 2.057 484 K HA -0.157 4.160 4.320 -0.005 0.000 0.207 484 K C 2.176 178.801 176.600 0.042 0.000 1.049 484 K CA 0.907 57.207 56.287 0.022 0.000 0.931 484 K CB -0.072 32.427 32.500 -0.001 0.000 0.714 484 K HN 0.008 nan 8.250 nan 0.000 0.440 485 L N 1.377 122.623 121.223 0.039 0.000 2.056 485 L HA -0.155 4.182 4.340 -0.005 0.000 0.207 485 L C 1.919 178.816 176.870 0.045 0.000 1.078 485 L CA 1.405 56.267 54.840 0.037 0.000 0.749 485 L CB -0.390 41.689 42.059 0.033 0.000 0.901 485 L HN 0.176 nan 8.230 nan 0.000 0.433 486 I N -0.311 120.309 120.570 0.083 0.000 2.099 486 I HA -0.331 3.836 4.170 -0.005 0.000 0.239 486 I C 2.611 178.731 176.117 0.005 0.000 1.066 486 I CA 1.668 63.017 61.300 0.083 0.000 1.324 486 I CB -1.464 36.664 38.000 0.213 0.000 1.037 486 I HN 0.298 nan 8.210 nan 0.000 0.401 487 L N 0.523 121.785 121.223 0.065 0.000 2.079 487 L HA -0.160 4.177 4.340 -0.005 0.000 0.210 487 L C 2.651 179.468 176.870 -0.089 0.000 1.081 487 L CA 1.553 56.363 54.840 -0.050 0.000 0.752 487 L CB -1.140 40.981 42.059 0.103 0.000 0.896 487 L HN 0.338 nan 8.230 nan 0.000 0.433 488 G N -0.158 108.636 108.800 -0.009 0.000 2.408 488 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.217 488 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.217 488 G C 1.553 176.439 174.900 -0.023 0.000 1.150 488 G CA 0.430 45.541 45.100 0.017 0.000 0.776 488 G HN 0.211 nan 8.290 nan 0.000 0.542 489 L N 0.239 121.433 121.223 -0.049 0.000 2.156 489 L HA 0.274 4.611 4.340 -0.005 0.000 0.208 489 L C 2.585 179.383 176.870 -0.120 0.000 1.095 489 L CA 1.071 55.880 54.840 -0.053 0.000 0.770 489 L CB -0.310 41.753 42.059 0.005 0.000 0.914 489 L HN 0.172 nan 8.230 nan 0.000 0.439 490 L N -1.759 119.329 121.223 -0.225 0.000 2.027 490 L HA -0.236 4.101 4.340 -0.005 0.000 0.206 490 L C 2.461 179.089 176.870 -0.404 0.000 1.074 490 L CA 1.704 56.307 54.840 -0.396 0.000 0.745 490 L CB -0.851 40.657 42.059 -0.918 0.000 0.898 490 L HN 0.561 nan 8.230 nan 0.000 0.433 491 W N 1.352 122.356 121.300 -0.492 0.000 2.333 491 W HA -0.256 4.401 4.660 -0.005 0.000 0.316 491 W C 2.227 178.602 176.519 -0.239 0.000 1.215 491 W CA 1.547 58.766 57.345 -0.210 0.000 1.278 491 W CB -0.238 29.149 29.460 -0.122 0.000 1.154 491 W HN 0.256 nan 8.180 nan 0.000 0.486 492 Q N 0.548 119.961 119.800 -0.646 0.000 2.226 492 Q HA -0.205 4.132 4.340 -0.005 0.000 0.204 492 Q C 2.390 177.902 176.000 -0.813 0.000 0.975 492 Q CA 1.644 56.849 55.803 -0.997 0.000 0.866 492 Q CB -0.413 27.593 28.738 -1.220 0.000 0.915 492 Q HN 0.453 nan 8.270 nan 0.000 0.440 493 L N -0.164 120.830 121.223 -0.382 0.000 2.109 493 L HA -0.128 4.209 4.340 -0.005 0.000 0.207 493 L C 2.507 179.402 176.870 0.041 0.000 1.086 493 L CA 0.748 55.639 54.840 0.085 0.000 0.760 493 L CB -0.248 41.963 42.059 0.252 0.000 0.910 493 L HN 0.294 nan 8.230 nan 0.000 0.437 494 M N -0.294 119.021 119.600 -0.476 0.000 2.098 494 M HA -0.222 4.255 4.480 -0.005 0.000 0.262 494 M C 2.536 178.545 176.300 -0.486 0.000 1.072 494 M CA 1.617 56.432 55.300 -0.809 0.000 1.133 494 M CB -0.111 31.853 32.600 -1.061 0.000 1.344 494 M HN 0.076 nan 8.290 nan 0.000 0.414 495 R N -0.417 119.602 120.500 -0.800 0.000 2.091 495 R HA -0.227 4.110 4.340 -0.005 0.000 0.238 495 R C 2.077 178.205 176.300 -0.285 0.000 1.136 495 R CA 2.147 57.818 56.100 -0.715 0.000 0.959 495 R CB -0.697 28.936 30.300 -1.111 0.000 0.856 495 R HN 0.441 nan 8.270 nan 0.000 0.437 496 F N 1.083 120.870 119.950 -0.272 0.000 2.095 496 F HA -0.291 4.233 4.527 -0.005 0.000 0.298 496 F C 2.356 178.193 175.800 0.061 0.000 1.104 496 F CA 2.372 60.364 58.000 -0.013 0.000 1.232 496 F CB -0.671 38.470 39.000 0.235 0.000 0.987 496 F HN 0.196 nan 8.300 nan 0.000 0.475 497 H N -0.949 118.173 119.070 0.087 0.000 2.352 497 H HA -0.254 4.299 4.556 -0.005 0.000 0.299 497 H C 2.235 177.475 175.328 -0.146 0.000 1.097 497 H CA 1.623 57.692 56.048 0.035 0.000 1.311 497 H CB -0.066 29.877 29.762 0.301 0.000 1.377 497 H HN 0.374 nan 8.280 nan 0.000 0.504 498 M N 0.785 120.260 119.600 -0.208 0.000 2.086 498 M HA -0.129 4.348 4.480 -0.005 0.000 0.261 498 M C 2.179 178.291 176.300 -0.313 0.000 1.067 498 M CA 1.383 56.485 55.300 -0.330 0.000 1.116 498 M CB -0.377 32.072 32.600 -0.252 0.000 1.348 498 M HN 0.304 nan 8.290 nan 0.000 0.407 499 L N -0.697 120.361 121.223 -0.276 0.000 2.131 499 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 499 L C 2.534 179.226 176.870 -0.297 0.000 1.092 499 L CA 0.883 55.571 54.840 -0.253 0.000 0.759 499 L CB -0.891 41.032 42.059 -0.226 0.000 0.903 499 L HN 0.342 nan 8.230 nan 0.000 0.435 500 Q N -0.023 119.537 119.800 -0.401 0.000 2.167 500 Q HA -0.114 4.223 4.340 -0.005 0.000 0.202 500 Q C 2.363 178.221 176.000 -0.237 0.000 0.970 500 Q CA 1.319 56.908 55.803 -0.356 0.000 0.855 500 Q CB -0.153 28.345 28.738 -0.400 0.000 0.911 500 Q HN 0.544 nan 8.270 nan 0.000 0.438 501 L N -0.099 120.937 121.223 -0.312 0.000 2.027 501 L HA -0.159 4.178 4.340 -0.005 0.000 0.206 501 L C 2.402 179.183 176.870 -0.149 0.000 1.074 501 L CA 0.787 55.405 54.840 -0.371 0.000 0.745 501 L CB -0.466 41.069 42.059 -0.873 0.000 0.898 501 L HN 0.175 nan 8.230 nan 0.000 0.433 502 L N -0.090 121.039 121.223 -0.157 0.000 2.046 502 L HA -0.242 4.095 4.340 -0.005 0.000 0.208 502 L C 2.681 179.507 176.870 -0.073 0.000 1.077 502 L CA 1.339 56.142 54.840 -0.062 0.000 0.747 502 L CB -0.497 41.490 42.059 -0.119 0.000 0.896 502 L HN 0.271 nan 8.230 nan 0.000 0.432 503 K N 0.396 120.734 120.400 -0.104 0.000 2.152 503 K HA -0.189 4.128 4.320 -0.005 0.000 0.206 503 K C 2.135 178.699 176.600 -0.061 0.000 1.048 503 K CA 1.620 57.855 56.287 -0.086 0.000 0.933 503 K CB -0.019 32.415 32.500 -0.109 0.000 0.721 503 K HN 0.364 nan 8.250 nan 0.000 0.447 504 S N -0.041 115.628 115.700 -0.051 0.000 2.547 504 S HA 0.018 4.485 4.470 -0.005 0.000 0.235 504 S C 0.888 175.469 174.600 -0.032 0.000 0.980 504 S CA 0.111 58.293 58.200 -0.029 0.000 0.941 504 S CB -0.278 62.917 63.200 -0.008 0.000 0.763 504 S HN 0.164 nan 8.310 nan 0.000 0.532 512 K N 1.506 121.907 120.400 0.001 0.000 2.118 512 K HA 0.429 4.746 4.320 -0.005 0.000 0.264 512 K C -0.726 175.869 176.600 -0.007 0.000 1.000 512 K CA -0.337 55.952 56.287 0.003 0.000 0.929 512 K CB 0.896 33.404 32.500 0.013 0.000 1.021 512 K HN 0.185 nan 8.250 nan 0.000 0.463 513 E N 4.561 124.757 120.200 -0.007 0.000 1.941 513 E HA 0.071 4.418 4.350 -0.005 0.000 0.275 513 E C 0.117 176.709 176.600 -0.012 0.000 1.113 513 E CA -0.277 56.112 56.400 -0.019 0.000 0.878 513 E CB 0.247 29.937 29.700 -0.017 0.000 1.070 513 E HN 0.483 nan 8.360 nan 0.000 0.399 514 M N 1.974 121.561 119.600 -0.021 0.000 2.216 514 M HA -0.056 4.421 4.480 -0.005 0.000 0.317 514 M C 0.937 177.241 176.300 0.005 0.000 1.015 514 M CA 0.934 56.230 55.300 -0.006 0.000 1.045 514 M CB -0.660 31.922 32.600 -0.030 0.000 1.538 514 M HN 0.533 nan 8.290 nan 0.000 0.440 515 T N -2.307 112.271 114.554 0.039 0.000 2.693 515 T HA 0.420 4.767 4.350 -0.005 0.000 0.278 515 T C 0.543 175.304 174.700 0.102 0.000 0.994 515 T CA -0.780 61.354 62.100 0.057 0.000 1.033 515 T CB 1.221 70.126 68.868 0.062 0.000 1.342 515 T HN 0.451 nan 8.240 nan 0.000 0.538 516 D N 0.532 121.011 120.400 0.131 0.000 2.123 516 D HA 0.024 4.661 4.640 -0.005 0.000 0.196 516 D C 2.260 178.729 176.300 0.282 0.000 0.992 516 D CA 1.925 56.060 54.000 0.226 0.000 0.833 516 D CB -0.663 40.273 40.800 0.226 0.000 0.954 516 D HN 0.705 nan 8.370 nan 0.000 0.455 517 A N 0.669 123.589 122.820 0.167 0.000 1.968 517 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 517 A C 1.768 179.425 177.584 0.122 0.000 1.169 517 A CA 1.317 53.421 52.037 0.111 0.000 0.638 517 A CB -0.259 18.780 19.000 0.065 0.000 0.812 517 A HN 0.062 nan 8.150 nan 0.000 0.446 518 D N 0.182 120.660 120.400 0.131 0.000 2.144 518 D HA -0.119 4.518 4.640 -0.005 0.000 0.199 518 D C 1.846 178.270 176.300 0.206 0.000 0.984 518 D CA 1.199 55.280 54.000 0.135 0.000 0.834 518 D CB -0.199 40.659 40.800 0.096 0.000 0.955 518 D HN 0.543 nan 8.370 nan 0.000 0.465 519 I N 0.844 121.566 120.570 0.253 0.000 2.286 519 I HA -0.185 3.982 4.170 -0.005 0.000 0.245 519 I C 2.432 178.843 176.117 0.490 0.000 1.104 519 I CA 0.315 61.834 61.300 0.364 0.000 1.397 519 I CB -0.091 38.126 38.000 0.362 0.000 1.072 519 I HN 0.042 nan 8.210 nan 0.000 0.417 520 L N 0.381 121.825 121.223 0.367 0.000 2.131 520 L HA -0.207 4.130 4.340 -0.005 0.000 0.210 520 L C 2.572 179.481 176.870 0.065 0.000 1.092 520 L CA 1.951 56.781 54.840 -0.017 0.000 0.759 520 L CB -0.817 40.989 42.059 -0.421 0.000 0.903 520 L HN 0.251 nan 8.230 nan 0.000 0.435 521 S N -1.090 114.687 115.700 0.129 0.000 2.345 521 S HA -0.255 4.212 4.470 -0.005 0.000 0.219 521 S C 1.827 176.535 174.600 0.180 0.000 1.031 521 S CA 1.327 59.597 58.200 0.116 0.000 0.984 521 S CB -0.632 62.635 63.200 0.111 0.000 0.874 521 S HN 0.605 nan 8.310 nan 0.000 0.451 522 W N 2.347 123.697 121.300 0.082 0.000 2.318 522 W HA -0.162 4.495 4.660 -0.005 0.000 0.313 522 W C 2.354 178.940 176.519 0.112 0.000 1.221 522 W CA 2.069 59.466 57.345 0.086 0.000 1.266 522 W CB -0.851 28.664 29.460 0.091 0.000 1.150 522 W HN 0.377 nan 8.180 nan 0.000 0.496 523 A N 0.804 123.819 122.820 0.324 0.000 1.883 523 A HA -0.294 4.023 4.320 -0.005 0.000 0.217 523 A C 1.939 179.563 177.584 0.066 0.000 1.186 523 A CA 2.102 54.234 52.037 0.159 0.000 0.624 523 A CB -1.186 18.129 19.000 0.525 0.000 0.822 523 A HN 0.487 nan 8.150 nan 0.000 0.444 524 N N -0.791 117.999 118.700 0.150 0.000 2.244 524 N HA -0.132 4.605 4.740 -0.005 0.000 0.183 524 N C 1.817 177.318 175.510 -0.016 0.000 1.016 524 N CA 1.304 54.426 53.050 0.120 0.000 0.866 524 N CB -0.355 38.156 38.487 0.039 0.000 0.980 524 N HN 0.628 nan 8.380 nan 0.000 0.430 525 R N 0.966 121.411 120.500 -0.091 0.000 2.236 525 R HA -0.011 4.326 4.340 -0.005 0.000 0.208 525 R C 1.709 177.863 176.300 -0.244 0.000 1.036 525 R CA 0.880 56.901 56.100 -0.132 0.000 1.001 525 R CB 0.207 30.449 30.300 -0.096 0.000 0.896 525 R HN -0.095 nan 8.270 nan 0.000 0.464 526 K N -0.417 119.735 120.400 -0.414 0.000 2.166 526 K HA 0.048 4.365 4.320 -0.005 0.000 0.201 526 K C 1.531 177.963 176.600 -0.280 0.000 1.052 526 K CA 0.839 56.829 56.287 -0.495 0.000 0.969 526 K CB 0.209 32.140 32.500 -0.949 0.000 0.761 526 K HN 0.001 nan 8.250 nan 0.000 0.459 527 V N 0.861 120.646 119.914 -0.214 0.000 2.809 527 V HA -0.098 4.019 4.120 -0.005 0.000 0.256 527 V C 2.065 178.130 176.094 -0.049 0.000 1.080 527 V CA 1.521 63.752 62.300 -0.116 0.000 1.102 527 V CB -0.418 31.352 31.823 -0.089 0.000 0.705 527 V HN 0.220 nan 8.190 nan 0.000 0.475 528 R N -0.171 120.294 120.500 -0.058 0.000 2.066 528 R HA -0.036 4.301 4.340 -0.005 0.000 0.224 528 R C 2.388 178.660 176.300 -0.047 0.000 1.122 528 R CA 1.545 57.623 56.100 -0.037 0.000 0.974 528 R CB -0.686 29.593 30.300 -0.034 0.000 0.871 528 R HN 0.399 nan 8.270 nan 0.000 0.435 529 T N 1.906 116.415 114.554 -0.075 0.000 2.946 529 T HA -0.171 4.176 4.350 -0.005 0.000 0.271 529 T C 1.690 176.349 174.700 -0.068 0.000 1.104 529 T CA 1.660 63.717 62.100 -0.072 0.000 1.114 529 T CB -0.126 68.687 68.868 -0.091 0.000 0.867 529 T HN 0.362 nan 8.240 nan 0.000 0.513 530 M N -0.380 119.181 119.600 -0.066 0.000 2.394 530 M HA 0.425 4.902 4.480 -0.005 0.000 0.266 530 M C 1.680 177.976 176.300 -0.005 0.000 1.098 530 M CA 1.531 56.797 55.300 -0.057 0.000 1.149 530 M CB 0.297 32.871 32.600 -0.043 0.000 1.369 530 M HN 0.117 nan 8.290 nan 0.000 0.450 531 G N 0.280 109.085 108.800 0.008 0.000 2.276 531 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.177 531 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.177 531 G C -0.324 174.585 174.900 0.015 0.000 1.017 531 G CA -0.693 44.416 45.100 0.016 0.000 0.750 531 G HN 0.261 nan 8.290 nan 0.000 0.506 532 R N 0.024 120.536 120.500 0.019 0.000 2.691 532 R HA 0.687 5.024 4.340 -0.005 0.000 0.259 532 R C 0.628 176.933 176.300 0.008 0.000 1.048 532 R CA -0.595 55.510 56.100 0.008 0.000 1.086 532 R CB 0.994 31.306 30.300 0.020 0.000 1.166 532 R HN 0.010 nan 8.270 nan 0.000 0.526 533 K N 0.795 121.200 120.400 0.008 0.000 2.391 533 K HA 0.200 4.517 4.320 -0.005 0.000 0.197 533 K C 0.639 177.258 176.600 0.032 0.000 1.087 533 K CA 0.133 56.427 56.287 0.011 0.000 1.012 533 K CB 0.053 32.551 32.500 -0.004 0.000 0.925 533 K HN 0.475 nan 8.250 nan 0.000 0.547 534 L N 1.062 122.320 121.223 0.058 0.000 2.455 534 L HA 0.205 4.542 4.340 -0.005 0.000 0.272 534 L C -0.055 176.909 176.870 0.156 0.000 1.174 534 L CA -0.016 54.880 54.840 0.094 0.000 0.869 534 L CB 0.347 42.485 42.059 0.132 0.000 1.130 534 L HN -0.132 nan 8.230 nan 0.000 0.474 535 Q N 4.688 124.514 119.800 0.045 0.000 2.892 535 Q HA 0.714 5.051 4.340 -0.005 0.000 0.307 535 Q C -0.773 175.046 176.000 -0.301 0.000 1.039 535 Q CA -0.759 55.008 55.803 -0.059 0.000 0.792 535 Q CB 3.154 31.861 28.738 -0.052 0.000 1.504 535 Q HN 0.883 nan 8.270 nan 0.000 0.487 536 I N -2.973 117.324 120.570 -0.455 0.000 2.656 536 I HA 0.403 4.570 4.170 -0.005 0.000 0.292 536 I C 0.424 176.334 176.117 -0.345 0.000 1.144 536 I CA -0.707 60.302 61.300 -0.484 0.000 1.038 536 I CB 2.195 39.710 38.000 -0.807 0.000 1.244 536 I HN 0.519 nan 8.210 nan 0.000 0.420 537 E N 2.913 122.963 120.200 -0.250 0.000 2.072 537 E HA -0.064 4.283 4.350 -0.005 0.000 0.191 537 E C 0.581 177.034 176.600 -0.244 0.000 0.985 537 E CA 1.631 57.914 56.400 -0.195 0.000 0.801 537 E CB 0.111 29.732 29.700 -0.133 0.000 0.750 537 E HN 0.879 nan 8.360 nan 0.000 0.452 538 S N -1.546 113.983 115.700 -0.285 0.000 2.800 538 S HA 0.257 4.724 4.470 -0.005 0.000 0.293 538 S C -0.312 174.069 174.600 -0.366 0.000 1.209 538 S CA -0.834 57.151 58.200 -0.359 0.000 0.884 538 S CB 0.029 63.127 63.200 -0.169 0.000 1.244 538 S HN 0.016 nan 8.310 nan 0.000 0.540 539 F N 0.849 120.784 119.950 -0.025 0.000 2.731 539 F HA 0.515 5.039 4.527 -0.005 0.000 0.304 539 F C 1.767 177.572 175.800 0.008 0.000 1.133 539 F CA -0.127 57.877 58.000 0.006 0.000 1.380 539 F CB 0.016 39.053 39.000 0.062 0.000 1.079 539 F HN 0.500 nan 8.300 nan 0.000 0.550 540 K N 0.242 120.701 120.400 0.098 0.000 2.402 540 K HA 0.084 4.401 4.320 -0.005 0.000 0.203 540 K C -0.349 176.261 176.600 0.018 0.000 1.077 540 K CA -0.074 56.250 56.287 0.061 0.000 1.051 540 K CB -0.022 32.501 32.500 0.039 0.000 0.907 540 K HN 0.050 nan 8.250 nan 0.000 0.554 541 D N 0.833 121.219 120.400 -0.023 0.000 2.533 541 D HA -0.044 4.593 4.640 -0.005 0.000 0.236 541 D C 0.680 176.973 176.300 -0.011 0.000 1.137 541 D CA 0.437 54.409 54.000 -0.048 0.000 0.867 541 D CB 0.863 41.594 40.800 -0.116 0.000 1.170 541 D HN -0.100 nan 8.370 nan 0.000 0.474 542 K N 1.601 121.998 120.400 -0.006 0.000 2.365 542 K HA -0.078 4.239 4.320 -0.005 0.000 0.199 542 K C 1.890 178.504 176.600 0.023 0.000 1.045 542 K CA 0.511 56.806 56.287 0.014 0.000 0.962 542 K CB -0.398 32.107 32.500 0.009 0.000 0.759 542 K HN 0.505 nan 8.250 nan 0.000 0.469 543 S N 0.844 116.547 115.700 0.004 0.000 2.447 543 S HA -0.028 4.439 4.470 -0.005 0.000 0.233 543 S C 2.018 176.652 174.600 0.056 0.000 1.006 543 S CA 0.398 58.609 58.200 0.018 0.000 0.957 543 S CB -0.510 62.683 63.200 -0.012 0.000 0.773 543 S HN 0.198 nan 8.310 nan 0.000 0.507 544 L N 2.503 123.761 121.223 0.059 0.000 2.187 544 L HA -0.112 4.225 4.340 -0.005 0.000 0.213 544 L C 2.892 179.889 176.870 0.212 0.000 1.100 544 L CA 1.315 56.243 54.840 0.148 0.000 0.765 544 L CB -0.966 41.200 42.059 0.179 0.000 0.904 544 L HN 0.569 nan 8.230 nan 0.000 0.437 545 S N -1.031 114.754 115.700 0.141 0.000 2.469 545 S HA -0.157 4.310 4.470 -0.005 0.000 0.238 545 S C 2.017 176.690 174.600 0.123 0.000 0.998 545 S CA 1.080 59.354 58.200 0.123 0.000 0.957 545 S CB -0.476 62.771 63.200 0.080 0.000 0.764 545 S HN 0.584 nan 8.310 nan 0.000 0.514 546 S N 0.538 116.317 115.700 0.132 0.000 2.470 546 S HA 0.385 4.852 4.470 -0.005 0.000 0.225 546 S C 1.875 176.573 174.600 0.164 0.000 1.006 546 S CA 0.623 58.898 58.200 0.125 0.000 0.934 546 S CB -0.845 62.421 63.200 0.111 0.000 0.778 546 S HN 1.376 nan 8.310 nan 0.000 0.517 547 G N 1.459 110.401 108.800 0.238 0.000 2.212 547 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.266 547 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.266 547 G C 0.725 175.805 174.900 0.300 0.000 0.978 547 G CA 0.545 45.827 45.100 0.304 0.000 0.632 547 G HN 0.517 nan 8.290 nan 0.000 0.537 548 L N -1.022 120.353 121.223 0.254 0.000 2.042 548 L HA 0.011 4.348 4.340 -0.005 0.000 0.210 548 L C 2.487 179.522 176.870 0.275 0.000 1.076 548 L CA 1.945 56.942 54.840 0.262 0.000 0.749 548 L CB -0.545 41.641 42.059 0.212 0.000 0.893 548 L HN 0.317 nan 8.230 nan 0.000 0.432 549 F N 0.531 120.545 119.950 0.108 0.000 2.075 549 F HA -0.233 4.291 4.527 -0.005 0.000 0.297 549 F C 2.239 178.066 175.800 0.044 0.000 1.113 549 F CA 1.414 59.421 58.000 0.013 0.000 1.218 549 F CB -0.511 38.402 39.000 -0.145 0.000 0.984 549 F HN -0.154 nan 8.300 nan 0.000 0.472 550 F N 0.315 120.339 119.950 0.123 0.000 2.095 550 F HA -0.262 4.262 4.527 -0.005 0.000 0.298 550 F C 2.366 178.150 175.800 -0.026 0.000 1.104 550 F CA 1.595 59.612 58.000 0.028 0.000 1.232 550 F CB -0.840 38.231 39.000 0.118 0.000 0.987 550 F HN -0.057 nan 8.300 nan 0.000 0.475 551 L N -0.260 121.091 121.223 0.212 0.000 2.042 551 L HA -0.275 4.062 4.340 -0.005 0.000 0.210 551 L C 2.242 179.206 176.870 0.157 0.000 1.076 551 L CA 1.198 56.071 54.840 0.056 0.000 0.749 551 L CB -0.671 41.344 42.059 -0.073 0.000 0.893 551 L HN 0.207 nan 8.230 nan 0.000 0.432 552 N N -0.125 118.747 118.700 0.287 0.000 2.244 552 N HA -0.158 4.579 4.740 -0.005 0.000 0.183 552 N C 1.797 177.407 175.510 0.166 0.000 1.016 552 N CA 1.053 54.329 53.050 0.377 0.000 0.866 552 N CB -0.019 38.576 38.487 0.180 0.000 0.980 552 N HN 0.196 nan 8.380 nan 0.000 0.430 553 L N 1.281 122.452 121.223 -0.087 0.000 2.044 553 L HA 0.026 4.363 4.340 -0.005 0.000 0.205 553 L C 2.119 179.019 176.870 0.049 0.000 1.075 553 L CA 1.156 55.904 54.840 -0.153 0.000 0.747 553 L CB -0.594 41.281 42.059 -0.306 0.000 0.903 553 L HN 0.051 nan 8.230 nan 0.000 0.435 554 L N -1.965 119.326 121.223 0.113 0.000 2.083 554 L HA -0.251 4.086 4.340 -0.005 0.000 0.209 554 L C 2.384 179.349 176.870 0.159 0.000 1.083 554 L CA 1.522 56.433 54.840 0.117 0.000 0.752 554 L CB -0.724 41.366 42.059 0.051 0.000 0.899 554 L HN 0.493 nan 8.230 nan 0.000 0.433 555 W N 0.749 122.064 121.300 0.025 0.000 2.363 555 W HA -0.191 4.465 4.660 -0.005 0.000 0.296 555 W C 2.498 179.056 176.519 0.065 0.000 1.212 555 W CA 1.546 58.944 57.345 0.088 0.000 1.260 555 W CB -0.179 29.467 29.460 0.311 0.000 1.131 555 W HN 0.101 nan 8.180 nan 0.000 0.530 556 A N -0.737 122.146 122.820 0.105 0.000 2.015 556 A HA -0.093 4.224 4.320 -0.005 0.000 0.219 556 A C 1.959 179.483 177.584 -0.099 0.000 1.163 556 A CA 1.920 53.905 52.037 -0.087 0.000 0.646 556 A CB -0.856 18.101 19.000 -0.071 0.000 0.806 556 A HN 0.138 nan 8.150 nan 0.000 0.448 557 V N -0.836 119.071 119.914 -0.012 0.000 2.535 557 V HA 0.031 4.148 4.120 -0.005 0.000 0.246 557 V C 0.770 176.854 176.094 -0.016 0.000 1.045 557 V CA 1.641 63.967 62.300 0.044 0.000 1.058 557 V CB -0.238 31.676 31.823 0.152 0.000 0.689 557 V HN 0.642 nan 8.190 nan 0.000 0.461 558 E N -0.463 119.704 120.200 -0.055 0.000 2.640 558 E HA 0.194 4.541 4.350 -0.005 0.000 0.360 558 E C -2.147 174.386 176.600 -0.112 0.000 1.014 558 E CA -1.253 55.090 56.400 -0.095 0.000 0.757 558 E CB 1.351 31.017 29.700 -0.056 0.000 1.565 558 E HN 0.060 nan 8.360 nan 0.000 0.381 559 P HA -0.198 nan 4.420 nan 0.000 0.219 559 P C 0.916 178.237 177.300 0.035 0.000 1.146 559 P CA 0.809 63.706 63.100 -0.338 0.000 0.808 559 P CB 0.343 31.660 31.700 -0.639 0.000 0.779 560 R N 0.174 120.657 120.500 -0.028 0.000 2.193 560 R HA -0.051 4.286 4.340 -0.005 0.000 0.229 560 R C 1.997 178.318 176.300 0.035 0.000 1.110 560 R CA 1.414 57.518 56.100 0.007 0.000 0.988 560 R CB -0.581 29.685 30.300 -0.056 0.000 0.871 560 R HN 0.245 nan 8.270 nan 0.000 0.458 561 V N -2.804 117.127 119.914 0.028 0.000 3.647 561 V HA 0.213 4.330 4.120 -0.005 0.000 0.279 561 V C 0.337 176.430 176.094 -0.001 0.000 1.314 561 V CA -0.120 62.176 62.300 -0.005 0.000 1.125 561 V CB 0.555 32.343 31.823 -0.059 0.000 0.907 561 V HN -0.196 nan 8.190 nan 0.000 0.434 562 V N 2.096 122.071 119.914 0.102 0.000 2.487 562 V HA 0.420 4.537 4.120 -0.005 0.000 0.298 562 V C -0.462 175.612 176.094 -0.033 0.000 1.028 562 V CA -0.515 61.788 62.300 0.005 0.000 0.860 562 V CB 1.446 33.231 31.823 -0.064 0.000 0.991 562 V HN 0.571 nan 8.190 nan 0.000 0.427 563 N N 3.141 121.797 118.700 -0.074 0.000 2.626 563 N HA 0.210 4.947 4.740 -0.005 0.000 0.242 563 N C 0.065 175.447 175.510 -0.214 0.000 1.005 563 N CA -0.573 52.434 53.050 -0.071 0.000 0.905 563 N CB 0.738 39.222 38.487 -0.005 0.000 1.128 563 N HN 0.725 nan 8.380 nan 0.000 0.512 564 W N 2.029 123.264 121.300 -0.109 0.000 2.632 564 W HA 0.039 4.696 4.660 -0.005 0.000 0.248 564 W C 1.465 177.904 176.519 -0.134 0.000 1.259 564 W CA -0.212 57.036 57.345 -0.162 0.000 1.288 564 W CB 0.001 29.308 29.460 -0.255 0.000 1.136 564 W HN 0.557 nan 8.180 nan 0.000 0.640 565 N N 0.071 118.796 118.700 0.042 0.000 2.515 565 N HA 0.027 4.764 4.740 -0.005 0.000 0.185 565 N C 1.299 176.764 175.510 -0.075 0.000 1.109 565 N CA 0.888 53.938 53.050 -0.000 0.000 0.903 565 N CB -0.026 38.461 38.487 0.000 0.000 0.969 565 N HN 0.316 nan 8.380 nan 0.000 0.450 566 L N -0.336 120.786 121.223 -0.168 0.000 2.537 566 L HA 0.215 4.552 4.340 -0.005 0.000 0.224 566 L C 0.473 177.147 176.870 -0.326 0.000 1.065 566 L CA 0.114 54.776 54.840 -0.296 0.000 0.860 566 L CB 0.154 41.912 42.059 -0.502 0.000 1.086 566 L HN -0.217 nan 8.230 nan 0.000 0.482 567 V N 1.621 121.367 119.914 -0.280 0.000 2.585 567 V HA 0.090 4.207 4.120 -0.005 0.000 0.296 567 V C 0.798 176.871 176.094 -0.036 0.000 1.035 567 V CA 0.190 62.389 62.300 -0.169 0.000 1.084 567 V CB 0.781 32.541 31.823 -0.105 0.000 0.953 567 V HN 0.436 nan 8.190 nan 0.000 0.483 568 T N 2.651 117.191 114.554 -0.023 0.000 2.870 568 T HA 0.524 4.871 4.350 -0.005 0.000 0.277 568 T C -0.338 174.387 174.700 0.043 0.000 1.000 568 T CA -1.051 61.053 62.100 0.005 0.000 0.982 568 T CB 1.246 70.106 68.868 -0.014 0.000 1.249 568 T HN 0.482 nan 8.240 nan 0.000 0.589 569 K N 0.512 120.932 120.400 0.034 0.000 2.276 569 K HA 0.433 4.750 4.320 -0.005 0.000 0.285 569 K C 0.568 177.195 176.600 0.043 0.000 1.062 569 K CA -0.495 55.818 56.287 0.043 0.000 0.918 569 K CB 0.943 33.460 32.500 0.028 0.000 1.055 569 K HN 0.816 nan 8.250 nan 0.000 0.477 570 G N 3.501 112.337 108.800 0.060 0.000 3.008 570 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.272 570 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.272 570 G C 0.142 175.070 174.900 0.047 0.000 0.764 570 G CA 0.002 45.138 45.100 0.061 0.000 2.029 570 G HN 0.739 nan 8.290 nan 0.000 0.587 571 E N 0.261 120.481 120.200 0.034 0.000 2.870 571 E HA 0.027 4.374 4.350 -0.005 0.000 0.185 571 E C 1.271 177.884 176.600 0.022 0.000 1.084 571 E CA 0.168 56.584 56.400 0.026 0.000 1.246 571 E CB 0.214 29.926 29.700 0.020 0.000 1.382 571 E HN 0.468 nan 8.360 nan 0.000 0.492 572 T N 0.250 114.814 114.554 0.018 0.000 2.898 572 T HA 0.040 4.387 4.350 -0.005 0.000 0.301 572 T C 0.664 175.375 174.700 0.017 0.000 1.049 572 T CA -0.502 61.606 62.100 0.014 0.000 1.095 572 T CB 0.907 69.781 68.868 0.010 0.000 0.976 572 T HN -0.106 nan 8.240 nan 0.000 0.539 573 D N 1.502 121.911 120.400 0.015 0.000 2.116 573 D HA -0.130 4.507 4.640 -0.005 0.000 0.193 573 D C 1.411 177.720 176.300 0.014 0.000 0.998 573 D CA 1.619 55.629 54.000 0.016 0.000 0.836 573 D CB -0.319 40.489 40.800 0.013 0.000 0.951 573 D HN 0.697 nan 8.370 nan 0.000 0.449 574 D N 0.313 120.719 120.400 0.010 0.000 2.351 574 D HA -0.076 4.561 4.640 -0.005 0.000 0.216 574 D C 1.734 178.037 176.300 0.005 0.000 0.968 574 D CA 0.606 54.609 54.000 0.006 0.000 0.899 574 D CB 0.014 40.816 40.800 0.003 0.000 0.907 574 D HN 0.397 nan 8.370 nan 0.000 0.514 575 E N -0.213 119.993 120.200 0.010 0.000 2.162 575 E HA 0.041 4.388 4.350 -0.005 0.000 0.193 575 E C 1.719 178.333 176.600 0.022 0.000 0.953 575 E CA 0.256 56.662 56.400 0.011 0.000 0.849 575 E CB 0.262 29.970 29.700 0.014 0.000 0.810 575 E HN 0.145 nan 8.360 nan 0.000 0.470 576 K N 0.893 121.311 120.400 0.031 0.000 2.057 576 K HA -0.051 4.266 4.320 -0.005 0.000 0.206 576 K C 2.166 178.790 176.600 0.040 0.000 1.050 576 K CA 0.859 57.174 56.287 0.045 0.000 0.935 576 K CB -0.018 32.511 32.500 0.048 0.000 0.715 576 K HN -0.024 nan 8.250 nan 0.000 0.439 577 R N 0.549 121.065 120.500 0.027 0.000 2.092 577 R HA -0.088 4.249 4.340 -0.005 0.000 0.231 577 R C 2.262 178.574 176.300 0.019 0.000 1.119 577 R CA 0.774 56.886 56.100 0.021 0.000 0.970 577 R CB -0.353 29.955 30.300 0.014 0.000 0.864 577 R HN 0.064 nan 8.270 nan 0.000 0.440 578 L N 1.518 122.748 121.223 0.012 0.000 2.083 578 L HA -0.124 4.213 4.340 -0.005 0.000 0.209 578 L C 1.629 178.509 176.870 0.015 0.000 1.083 578 L CA 1.679 56.520 54.840 0.000 0.000 0.752 578 L CB -0.433 41.614 42.059 -0.021 0.000 0.899 578 L HN 0.149 nan 8.230 nan 0.000 0.433 579 N N -0.552 118.168 118.700 0.033 0.000 2.207 579 N HA -0.065 4.672 4.740 -0.005 0.000 0.182 579 N C 1.811 177.381 175.510 0.100 0.000 1.020 579 N CA 1.289 54.383 53.050 0.073 0.000 0.858 579 N CB -0.170 38.365 38.487 0.080 0.000 0.991 579 N HN 0.424 nan 8.380 nan 0.000 0.427 580 A N 0.858 123.714 122.820 0.060 0.000 1.883 580 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 580 A C 2.343 179.930 177.584 0.004 0.000 1.186 580 A CA 2.043 54.093 52.037 0.021 0.000 0.624 580 A CB -1.145 17.862 19.000 0.012 0.000 0.822 580 A HN 0.281 nan 8.150 nan 0.000 0.444 581 T N -1.704 112.865 114.554 0.025 0.000 2.833 581 T HA -0.159 4.188 4.350 -0.005 0.000 0.269 581 T C 1.758 176.489 174.700 0.051 0.000 1.054 581 T CA 1.655 63.767 62.100 0.019 0.000 1.135 581 T CB -0.359 68.524 68.868 0.025 0.000 0.869 581 T HN 0.552 nan 8.240 nan 0.000 0.466 582 Y N 1.600 121.857 120.300 -0.072 0.000 2.220 582 Y HA -0.009 4.538 4.550 -0.005 0.000 0.291 582 Y C 2.025 177.867 175.900 -0.098 0.000 1.129 582 Y CA 0.218 58.265 58.100 -0.088 0.000 1.161 582 Y CB -0.409 37.993 38.460 -0.097 0.000 0.997 582 Y HN 0.067 nan 8.280 nan 0.000 0.522 583 I N -0.721 119.805 120.570 -0.075 0.000 2.069 583 I HA -0.318 3.849 4.170 -0.005 0.000 0.237 583 I C 2.411 178.399 176.117 -0.215 0.000 1.053 583 I CA 1.567 62.763 61.300 -0.173 0.000 1.311 583 I CB -1.617 36.288 38.000 -0.158 0.000 1.030 583 I HN 0.077 nan 8.210 nan 0.000 0.398 584 V N 0.874 120.684 119.914 -0.173 0.000 2.250 584 V HA -0.327 3.790 4.120 -0.005 0.000 0.250 584 V C 2.674 178.665 176.094 -0.172 0.000 1.060 584 V CA 2.429 64.630 62.300 -0.166 0.000 1.030 584 V CB -0.971 30.776 31.823 -0.126 0.000 0.643 584 V HN 0.387 nan 8.190 nan 0.000 0.445 585 S N -0.493 115.107 115.700 -0.167 0.000 2.368 585 S HA -0.140 4.327 4.470 -0.005 0.000 0.224 585 S C 1.987 176.455 174.600 -0.221 0.000 1.029 585 S CA 1.444 59.542 58.200 -0.170 0.000 0.988 585 S CB -0.202 62.923 63.200 -0.126 0.000 0.838 585 S HN 0.379 nan 8.310 nan 0.000 0.462 586 V N 2.069 121.790 119.914 -0.322 0.000 2.407 586 V HA -0.202 3.915 4.120 -0.005 0.000 0.248 586 V C 2.616 178.574 176.094 -0.227 0.000 1.055 586 V CA 1.659 63.756 62.300 -0.338 0.000 1.049 586 V CB -1.210 30.302 31.823 -0.518 0.000 0.662 586 V HN 0.531 nan 8.190 nan 0.000 0.455 587 A N 0.047 122.749 122.820 -0.198 0.000 1.877 587 A HA -0.237 4.080 4.320 -0.005 0.000 0.216 587 A C 2.375 179.864 177.584 -0.160 0.000 1.186 587 A CA 1.909 53.865 52.037 -0.135 0.000 0.620 587 A CB -0.513 18.418 19.000 -0.115 0.000 0.822 587 A HN 0.497 nan 8.150 nan 0.000 0.443 588 R N -0.598 119.796 120.500 -0.177 0.000 2.120 588 R HA -0.117 4.220 4.340 -0.005 0.000 0.234 588 R C 2.310 178.483 176.300 -0.211 0.000 1.123 588 R CA 1.542 57.527 56.100 -0.190 0.000 0.975 588 R CB -0.244 29.948 30.300 -0.179 0.000 0.866 588 R HN 0.596 nan 8.270 nan 0.000 0.446 589 K N 0.983 121.265 120.400 -0.196 0.000 2.147 589 K HA -0.104 4.213 4.320 -0.005 0.000 0.205 589 K C 1.801 178.270 176.600 -0.218 0.000 1.049 589 K CA 1.025 57.201 56.287 -0.184 0.000 0.936 589 K CB 0.047 32.448 32.500 -0.166 0.000 0.722 589 K HN 0.165 nan 8.250 nan 0.000 0.446 590 L N -1.067 120.008 121.223 -0.247 0.000 2.313 590 L HA 0.014 4.351 4.340 -0.005 0.000 0.214 590 L C 1.340 177.816 176.870 -0.656 0.000 1.119 590 L CA 0.962 55.621 54.840 -0.302 0.000 0.809 590 L CB 0.190 42.142 42.059 -0.179 0.000 0.933 590 L HN 0.630 nan 8.230 nan 0.000 0.449 591 G N -1.962 106.418 108.800 -0.700 0.000 2.227 591 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.168 591 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.168 591 G C 0.159 174.653 174.900 -0.678 0.000 1.006 591 G CA -0.313 44.145 45.100 -1.070 0.000 0.684 591 G HN 0.175 nan 8.290 nan 0.000 0.489 592 C N 2.351 121.446 119.300 -0.341 0.000 2.667 592 C HA 0.530 4.987 4.460 -0.005 0.000 0.392 592 C C 1.615 176.610 174.990 0.008 0.000 1.332 592 C CA 0.838 59.904 59.018 0.079 0.000 1.594 592 C CB -0.119 27.658 27.740 0.063 0.000 2.345 592 C HN 0.537 nan 8.230 nan 0.000 0.594 593 S N 3.617 119.388 115.700 0.118 0.000 4.120 593 S HA 0.336 4.803 4.470 -0.005 0.000 0.196 593 S C 0.170 174.734 174.600 -0.061 0.000 1.447 593 S CA -0.520 57.680 58.200 -0.001 0.000 0.939 593 S CB -0.782 62.526 63.200 0.181 0.000 1.496 593 S HN 0.683 nan 8.310 nan 0.000 0.460 594 V N 0.914 120.698 119.914 -0.218 0.000 2.834 594 V HA 0.704 4.821 4.120 -0.005 0.000 0.313 594 V C -0.114 175.695 176.094 -0.475 0.000 1.060 594 V CA -0.678 61.536 62.300 -0.143 0.000 0.989 594 V CB 0.935 32.717 31.823 -0.068 0.000 1.041 594 V HN 0.490 nan 8.190 nan 0.000 0.459 595 F N 2.473 122.414 119.950 -0.014 0.000 2.791 595 F HA 0.453 4.978 4.527 -0.005 0.000 0.316 595 F C 0.402 176.160 175.800 -0.070 0.000 1.134 595 F CA -0.618 57.364 58.000 -0.030 0.000 1.222 595 F CB 0.406 39.400 39.000 -0.010 0.000 1.034 595 F HN 0.555 nan 8.300 nan 0.000 0.516 596 L N -0.366 120.870 121.223 0.021 0.000 2.436 596 L HA 0.545 4.882 4.340 -0.005 0.000 0.265 596 L C -0.287 176.563 176.870 -0.034 0.000 1.168 596 L CA -0.562 54.265 54.840 -0.020 0.000 0.815 596 L CB 0.945 42.973 42.059 -0.053 0.000 1.109 596 L HN -0.040 nan 8.230 nan 0.000 0.462 597 L N 2.296 123.501 121.223 -0.029 0.000 2.421 597 L HA 0.332 4.669 4.340 -0.005 0.000 0.263 597 L C -1.432 175.414 176.870 -0.039 0.000 1.122 597 L CA -1.628 53.196 54.840 -0.026 0.000 0.804 597 L CB 1.177 43.230 42.059 -0.011 0.000 1.150 597 L HN 0.487 nan 8.230 nan 0.000 0.457 598 P HA -0.188 nan 4.420 nan 0.000 0.215 598 P C 0.958 178.245 177.300 -0.021 0.000 1.153 598 P CA 1.084 64.163 63.100 -0.035 0.000 0.853 598 P CB 0.096 31.783 31.700 -0.021 0.000 0.788 599 E N -0.591 119.603 120.200 -0.009 0.000 2.401 599 E HA -0.185 4.162 4.350 -0.005 0.000 0.199 599 E C 0.990 177.590 176.600 0.001 0.000 1.023 599 E CA 0.987 57.388 56.400 0.001 0.000 0.859 599 E CB -1.134 28.568 29.700 0.004 0.000 0.780 599 E HN 0.299 nan 8.360 nan 0.000 0.523 600 D N 0.852 121.245 120.400 -0.011 0.000 2.264 600 D HA -0.012 4.625 4.640 -0.005 0.000 0.208 600 D C 1.910 178.214 176.300 0.007 0.000 0.966 600 D CA 0.616 54.609 54.000 -0.011 0.000 0.864 600 D CB 0.032 40.814 40.800 -0.030 0.000 0.933 600 D HN 0.346 nan 8.370 nan 0.000 0.499 601 I N -0.385 120.188 120.570 0.005 0.000 2.731 601 I HA -0.109 4.058 4.170 -0.005 0.000 0.260 601 I C 2.142 178.308 176.117 0.082 0.000 1.138 601 I CA 0.245 61.575 61.300 0.049 0.000 1.461 601 I CB 0.137 38.134 38.000 -0.005 0.000 1.128 601 I HN -0.163 nan 8.210 nan 0.000 0.438 602 V N 1.082 121.027 119.914 0.051 0.000 2.427 602 V HA -0.215 3.902 4.120 -0.005 0.000 0.248 602 V C 1.880 178.002 176.094 0.048 0.000 1.051 602 V CA 1.749 64.080 62.300 0.053 0.000 1.048 602 V CB -0.685 31.159 31.823 0.035 0.000 0.666 602 V HN 0.445 nan 8.190 nan 0.000 0.456 603 E N -0.467 119.755 120.200 0.038 0.000 2.479 603 E HA 0.209 4.556 4.350 -0.005 0.000 0.193 603 E C 0.129 176.751 176.600 0.038 0.000 1.049 603 E CA 0.018 56.436 56.400 0.030 0.000 0.870 603 E CB 0.744 30.454 29.700 0.017 0.000 0.944 603 E HN 0.313 nan 8.360 nan 0.000 0.492 604 V N 2.479 122.429 119.914 0.060 0.000 5.775 604 V HA -0.264 3.853 4.120 -0.005 0.000 0.276 604 V C -0.247 175.880 176.094 0.054 0.000 0.650 604 V CA 0.929 63.278 62.300 0.082 0.000 0.954 604 V CB -1.940 29.929 31.823 0.077 0.000 1.077 604 V HN 0.493 nan 8.190 nan 0.000 0.455 605 N N 2.838 121.561 118.700 0.040 0.000 2.767 605 N HA 0.261 4.998 4.740 -0.005 0.000 0.238 605 N C 1.504 177.012 175.510 -0.004 0.000 1.083 605 N CA 0.017 53.063 53.050 -0.006 0.000 0.964 605 N CB 0.640 39.107 38.487 -0.033 0.000 1.252 605 N HN 0.827 nan 8.380 nan 0.000 0.512 606 Q N 2.529 122.336 119.800 0.012 0.000 2.142 606 Q HA -0.317 4.020 4.340 -0.005 0.000 0.213 606 Q C 1.067 177.038 176.000 -0.048 0.000 1.004 606 Q CA 1.483 57.315 55.803 0.047 0.000 0.883 606 Q CB -0.179 28.598 28.738 0.064 0.000 0.939 606 Q HN 0.502 nan 8.270 nan 0.000 0.413 607 K N -0.191 120.085 120.400 -0.206 0.000 2.001 607 K HA -0.121 4.196 4.320 -0.005 0.000 0.214 607 K C 2.260 178.781 176.600 -0.132 0.000 1.050 607 K CA 1.974 58.004 56.287 -0.429 0.000 0.934 607 K CB -0.141 31.792 32.500 -0.946 0.000 0.718 607 K HN 0.293 nan 8.250 nan 0.000 0.443 608 M N 0.537 120.077 119.600 -0.100 0.000 2.229 608 M HA -0.106 4.371 4.480 -0.005 0.000 0.264 608 M C 2.148 178.451 176.300 0.006 0.000 1.063 608 M CA 1.177 56.467 55.300 -0.017 0.000 1.114 608 M CB -0.682 31.893 32.600 -0.041 0.000 1.387 608 M HN 0.126 nan 8.290 nan 0.000 0.420 609 I N 0.071 120.660 120.570 0.032 0.000 2.286 609 I HA -0.272 3.895 4.170 -0.005 0.000 0.248 609 I C 2.484 178.585 176.117 -0.026 0.000 1.115 609 I CA 1.176 62.568 61.300 0.152 0.000 1.392 609 I CB -1.275 36.895 38.000 0.283 0.000 1.065 609 I HN 0.301 nan 8.210 nan 0.000 0.418 610 L N 0.375 121.444 121.223 -0.257 0.000 1.994 610 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 610 L C 2.559 179.295 176.870 -0.223 0.000 1.071 610 L CA 1.413 55.907 54.840 -0.577 0.000 0.745 610 L CB -0.111 41.761 42.059 -0.312 0.000 0.892 610 L HN 0.063 nan 8.230 nan 0.000 0.431 611 I N -0.085 120.465 120.570 -0.033 0.000 2.208 611 I HA -0.340 3.827 4.170 -0.005 0.000 0.245 611 I C 2.583 178.705 176.117 0.008 0.000 1.097 611 I CA 1.443 62.736 61.300 -0.012 0.000 1.363 611 I CB -1.185 36.832 38.000 0.029 0.000 1.051 611 I HN 0.393 nan 8.210 nan 0.000 0.413 612 L N 0.479 121.722 121.223 0.032 0.000 1.994 612 L HA -0.255 4.082 4.340 -0.005 0.000 0.208 612 L C 2.602 179.584 176.870 0.187 0.000 1.071 612 L CA 1.915 56.794 54.840 0.065 0.000 0.745 612 L CB -0.422 41.622 42.059 -0.025 0.000 0.892 612 L HN 0.241 nan 8.230 nan 0.000 0.431 613 T N 0.047 114.766 114.554 0.275 0.000 2.684 613 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 613 T C 1.843 176.676 174.700 0.221 0.000 1.036 613 T CA 1.400 63.725 62.100 0.375 0.000 1.148 613 T CB -0.408 68.707 68.868 0.412 0.000 0.863 613 T HN 0.542 nan 8.240 nan 0.000 0.436 614 A N 0.809 123.673 122.820 0.073 0.000 1.972 614 A HA -0.056 4.261 4.320 -0.005 0.000 0.219 614 A C 2.549 180.127 177.584 -0.010 0.000 1.169 614 A CA 1.936 53.965 52.037 -0.015 0.000 0.635 614 A CB -0.845 18.111 19.000 -0.073 0.000 0.810 614 A HN 0.444 nan 8.150 nan 0.000 0.446 615 S N -0.422 115.313 115.700 0.059 0.000 2.357 615 S HA -0.070 4.397 4.470 -0.005 0.000 0.221 615 S C 1.891 176.658 174.600 0.278 0.000 1.031 615 S CA 1.219 59.503 58.200 0.140 0.000 0.982 615 S CB -0.460 62.837 63.200 0.162 0.000 0.853 615 S HN 0.497 nan 8.310 nan 0.000 0.458 616 I N 1.386 122.109 120.570 0.256 0.000 2.286 616 I HA -0.202 3.965 4.170 -0.005 0.000 0.248 616 I C 2.625 178.865 176.117 0.205 0.000 1.115 616 I CA 1.557 63.040 61.300 0.305 0.000 1.392 616 I CB -0.320 37.890 38.000 0.350 0.000 1.065 616 I HN 0.436 nan 8.210 nan 0.000 0.418 617 M N -0.125 119.436 119.600 -0.064 0.000 2.117 617 M HA -0.285 4.192 4.480 -0.005 0.000 0.262 617 M C 2.524 178.570 176.300 -0.423 0.000 1.065 617 M CA 1.937 56.795 55.300 -0.737 0.000 1.114 617 M CB -0.328 31.638 32.600 -1.056 0.000 1.361 617 M HN 0.236 nan 8.290 nan 0.000 0.408 618 Y N -0.071 120.011 120.300 -0.363 0.000 2.114 618 Y HA -0.285 4.261 4.550 -0.005 0.000 0.282 618 Y C 1.443 177.087 175.900 -0.427 0.000 1.165 618 Y CA 2.211 60.049 58.100 -0.436 0.000 1.148 618 Y CB -0.827 37.312 38.460 -0.536 0.000 0.972 618 Y HN 0.344 nan 8.280 nan 0.000 0.504 619 W N -0.892 120.330 121.300 -0.131 0.000 2.476 619 W HA -0.048 4.609 4.660 -0.004 0.000 0.281 619 W C 3.037 179.481 176.519 -0.125 0.000 1.230 619 W CA 1.197 58.443 57.345 -0.165 0.000 1.287 619 W CB -0.744 28.714 29.460 -0.003 0.000 1.108 619 W HN 0.037 nan 8.180 nan 0.000 0.567 620 S N 0.721 116.499 115.700 0.129 0.000 2.368 620 S HA -0.154 4.313 4.470 -0.005 0.000 0.225 620 S C 1.747 176.378 174.600 0.051 0.000 1.030 620 S CA 1.111 59.405 58.200 0.157 0.000 0.999 620 S CB -0.465 62.956 63.200 0.369 0.000 0.844 620 S HN 0.210 nan 8.310 nan 0.000 0.459 621 L N 1.268 122.434 121.223 -0.095 0.000 2.651 621 L HA -0.061 4.276 4.340 -0.005 0.000 0.236 621 L C 1.189 177.976 176.870 -0.138 0.000 1.173 621 L CA 0.846 55.607 54.840 -0.132 0.000 0.843 621 L CB -0.503 41.403 42.059 -0.254 0.000 0.964 621 L HN 0.617 nan 8.230 nan 0.000 0.454 622 Q N -1.147 118.573 119.800 -0.132 0.000 2.366 622 Q HA 0.313 4.650 4.340 -0.005 0.000 0.356 622 Q C -0.242 175.756 176.000 -0.003 0.000 0.866 622 Q CA -0.476 55.267 55.803 -0.099 0.000 1.109 622 Q CB 0.822 29.439 28.738 -0.201 0.000 1.361 622 Q HN 0.143 nan 8.270 nan 0.000 0.404 623 R N 0.000 120.508 120.500 0.013 0.000 2.786 623 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 623 R CA 0.000 56.114 56.100 0.023 0.000 0.921 623 R CB 0.000 30.315 30.300 0.026 0.000 0.687 623 R HN 0.000 nan 8.270 nan 0.000 0.535