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 3m0e_1_B DATA FIRST_RESID 138 DATA SEQUENCE EYVFESPKMK EILEKIKKIS CAECPVLITG ESGVGKEVVA RLIHKLSDRS DATA SEQUENCE KEPFVALNVA SIPRDIFEAE LFGYEKGAFT GAVSSKEGFF ELADGGTLFL DATA SEQUENCE DAIGELSLEA QAKLLRVIES GKFYRLGGRK EIEVNVRILA ATNRNIKELV DATA SEQUENCE KEGKFREDLY YRLGVIEIEI PPLRERKEDI IPLANHFLKK FSRKYAKEVE DATA SEQUENCE GFTKSAQELL LSYPWYGNVR ELKNVIERAV LFSEGKFIDR GELSCLV 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 138 E HA 0.000 nan 4.350 nan 0.000 0.291 138 E C 0.000 176.276 176.600 -0.540 0.000 1.382 138 E CA 0.000 56.236 56.400 -0.274 0.000 0.976 138 E CB 0.000 29.567 29.700 -0.221 0.000 0.812 139 Y N 0.403 120.617 120.300 -0.142 0.000 2.387 139 Y HA 0.531 5.081 4.550 -0.000 0.000 0.330 139 Y C 0.558 176.259 175.900 -0.332 0.000 1.133 139 Y CA -1.177 56.770 58.100 -0.257 0.000 1.152 139 Y CB 2.088 40.523 38.460 -0.042 0.000 1.215 139 Y HN -0.168 nan 8.280 nan 0.000 0.466 140 V N 4.497 124.152 119.914 -0.432 0.000 2.364 140 V HA 0.241 4.360 4.120 -0.000 0.000 0.272 140 V C -0.936 174.794 176.094 -0.606 0.000 1.036 140 V CA -0.609 61.438 62.300 -0.421 0.000 0.880 140 V CB 0.014 31.568 31.823 -0.448 0.000 0.991 140 V HN 0.501 nan 8.190 nan 0.000 0.460 141 F N 3.721 123.625 119.950 -0.078 0.000 2.646 141 F HA 0.538 5.065 4.527 -0.000 0.000 0.364 141 F C 0.871 176.641 175.800 -0.051 0.000 1.137 141 F CA -0.363 57.602 58.000 -0.057 0.000 1.085 141 F CB 1.667 40.641 39.000 -0.044 0.000 1.331 141 F HN 0.401 nan 8.300 nan 0.000 0.472 142 E N 0.381 120.619 120.200 0.065 0.000 2.406 142 E HA 0.051 4.401 4.350 -0.000 0.000 0.204 142 E C 0.898 177.517 176.600 0.032 0.000 0.820 142 E CA 0.406 56.826 56.400 0.033 0.000 1.136 142 E CB 0.231 29.924 29.700 -0.011 0.000 1.129 142 E HN 0.491 nan 8.360 nan 0.000 0.530 143 S N 1.950 117.665 115.700 0.024 0.000 2.580 143 S HA 0.078 4.548 4.470 -0.000 0.000 0.266 143 S C -1.844 172.777 174.600 0.036 0.000 1.354 143 S CA -0.843 57.371 58.200 0.023 0.000 1.008 143 S CB 1.136 64.345 63.200 0.016 0.000 0.898 143 S HN -0.230 nan 8.310 nan 0.000 0.555 144 P HA -0.099 nan 4.420 nan 0.000 0.214 144 P C 1.107 178.426 177.300 0.032 0.000 1.163 144 P CA 1.514 64.629 63.100 0.025 0.000 0.889 144 P CB -0.038 31.673 31.700 0.019 0.000 0.790 145 K N -1.278 119.143 120.400 0.034 0.000 2.103 145 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 145 K C 2.095 178.731 176.600 0.058 0.000 1.048 145 K CA 1.401 57.711 56.287 0.038 0.000 0.930 145 K CB -0.493 32.028 32.500 0.035 0.000 0.716 145 K HN 0.047 nan 8.250 nan 0.000 0.444 146 M N 1.058 120.710 119.600 0.088 0.000 2.175 146 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 146 M C 1.791 178.187 176.300 0.160 0.000 1.063 146 M CA 1.640 57.049 55.300 0.181 0.000 1.119 146 M CB -0.627 32.103 32.600 0.217 0.000 1.377 146 M HN 0.054 nan 8.290 nan 0.000 0.415 147 K N 0.172 120.627 120.400 0.091 0.000 2.097 147 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 147 K C 1.934 178.522 176.600 -0.020 0.000 1.050 147 K CA 1.194 57.497 56.287 0.026 0.000 0.938 147 K CB -0.018 32.497 32.500 0.026 0.000 0.718 147 K HN 0.441 nan 8.250 nan 0.000 0.442 148 E N 0.679 120.878 120.200 -0.001 0.000 2.051 148 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 148 E C 2.049 178.631 176.600 -0.030 0.000 0.991 148 E CA 1.163 57.556 56.400 -0.013 0.000 0.799 148 E CB -0.165 29.536 29.700 0.003 0.000 0.748 148 E HN 0.261 nan 8.360 nan 0.000 0.449 149 I N 0.859 121.420 120.570 -0.014 0.000 2.163 149 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 149 I C 2.490 178.538 176.117 -0.115 0.000 1.085 149 I CA 0.624 61.908 61.300 -0.026 0.000 1.347 149 I CB -0.182 37.840 38.000 0.035 0.000 1.044 149 I HN 0.132 nan 8.210 nan 0.000 0.408 150 L N 0.643 121.732 121.223 -0.224 0.000 2.081 150 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 150 L C 2.419 179.152 176.870 -0.229 0.000 1.080 150 L CA 1.948 56.546 54.840 -0.403 0.000 0.754 150 L CB -0.786 40.917 42.059 -0.594 0.000 0.893 150 L HN 0.190 nan 8.230 nan 0.000 0.433 151 E N 0.038 120.152 120.200 -0.143 0.000 2.051 151 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 151 E C 2.207 178.761 176.600 -0.077 0.000 0.991 151 E CA 1.230 57.573 56.400 -0.095 0.000 0.799 151 E CB -0.131 29.532 29.700 -0.062 0.000 0.748 151 E HN 0.552 nan 8.360 nan 0.000 0.449 152 K N 0.371 120.732 120.400 -0.064 0.000 2.063 152 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 152 K C 2.334 178.902 176.600 -0.054 0.000 1.048 152 K CA 1.186 57.446 56.287 -0.045 0.000 0.928 152 K CB -0.271 32.211 32.500 -0.030 0.000 0.713 152 K HN 0.126 nan 8.250 nan 0.000 0.442 153 I N 1.294 121.815 120.570 -0.081 0.000 2.163 153 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 153 I C 2.203 178.275 176.117 -0.075 0.000 1.085 153 I CA 1.511 62.761 61.300 -0.083 0.000 1.347 153 I CB -0.199 37.724 38.000 -0.128 0.000 1.044 153 I HN 0.152 nan 8.210 nan 0.000 0.408 154 K N 0.725 121.072 120.400 -0.089 0.000 2.057 154 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 154 K C 2.035 178.606 176.600 -0.049 0.000 1.050 154 K CA 1.088 57.332 56.287 -0.072 0.000 0.935 154 K CB -0.061 32.391 32.500 -0.079 0.000 0.715 154 K HN 0.225 nan 8.250 nan 0.000 0.439 155 K N 0.988 121.362 120.400 -0.044 0.000 2.280 155 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 155 K C 1.932 178.519 176.600 -0.022 0.000 1.047 155 K CA 1.069 57.339 56.287 -0.030 0.000 0.942 155 K CB -0.092 32.393 32.500 -0.025 0.000 0.739 155 K HN 0.420 nan 8.250 nan 0.000 0.457 156 I N -2.447 118.109 120.570 -0.022 0.000 3.883 156 I HA 0.085 4.255 4.170 -0.000 0.000 0.326 156 I C 1.262 177.373 176.117 -0.010 0.000 1.283 156 I CA 0.044 61.337 61.300 -0.012 0.000 1.161 156 I CB 0.155 38.152 38.000 -0.005 0.000 1.012 156 I HN -0.195 nan 8.210 nan 0.000 0.421 157 S N 2.091 117.779 115.700 -0.020 0.000 2.380 157 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 157 S C 2.043 176.635 174.600 -0.013 0.000 1.043 157 S CA 2.048 60.235 58.200 -0.022 0.000 1.038 157 S CB -0.740 62.441 63.200 -0.031 0.000 0.872 157 S HN 0.879 nan 8.310 nan 0.000 0.456 158 C N 0.991 120.285 119.300 -0.010 0.000 2.522 158 C HA 0.673 5.133 4.460 -0.000 0.000 0.271 158 C C 1.262 176.254 174.990 0.003 0.000 1.425 158 C CA -1.009 58.006 59.018 -0.005 0.000 1.751 158 C CB -1.872 25.864 27.740 -0.006 0.000 1.775 158 C HN 0.478 nan 8.230 nan 0.000 0.557 159 A N 0.656 123.480 122.820 0.006 0.000 2.269 159 A HA 0.694 5.014 4.320 -0.000 0.000 0.327 159 A C 0.424 178.022 177.584 0.023 0.000 1.112 159 A CA -0.422 51.623 52.037 0.014 0.000 0.865 159 A CB 0.662 19.669 19.000 0.013 0.000 1.227 159 A HN 0.492 nan 8.150 nan 0.000 0.498 160 E N -0.573 119.645 120.200 0.030 0.000 2.810 160 E HA 0.128 4.478 4.350 -0.000 0.000 0.214 160 E C -0.415 176.214 176.600 0.048 0.000 0.980 160 E CA -0.243 56.182 56.400 0.043 0.000 1.159 160 E CB 0.407 30.134 29.700 0.045 0.000 1.047 160 E HN 0.776 nan 8.360 nan 0.000 0.484 161 C N 0.646 119.970 119.300 0.040 0.000 2.604 161 C HA 0.477 4.937 4.460 -0.000 0.000 0.396 161 C C -2.185 172.832 174.990 0.046 0.000 1.282 161 C CA -2.125 56.917 59.018 0.041 0.000 2.292 161 C CB 0.155 27.914 27.740 0.031 0.000 2.633 161 C HN -0.001 nan 8.230 nan 0.000 0.620 162 P HA 0.268 nan 4.420 nan 0.000 0.265 162 P C -0.614 176.710 177.300 0.040 0.000 1.193 162 P CA 0.220 63.353 63.100 0.054 0.000 0.765 162 P CB 0.289 32.023 31.700 0.056 0.000 0.823 163 V N 4.457 124.402 119.914 0.052 0.000 2.495 163 V HA 0.343 4.463 4.120 -0.000 0.000 0.298 163 V C -0.177 175.951 176.094 0.056 0.000 1.031 163 V CA -0.661 61.665 62.300 0.044 0.000 0.871 163 V CB 1.717 33.568 31.823 0.047 0.000 0.988 163 V HN 0.323 nan 8.190 nan 0.000 0.432 164 L N 6.882 128.124 121.223 0.032 0.000 2.295 164 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 164 L C -0.593 176.304 176.870 0.045 0.000 1.018 164 L CA 0.189 55.050 54.840 0.035 0.000 0.841 164 L CB 0.792 42.844 42.059 -0.011 0.000 1.218 164 L HN 0.551 nan 8.230 nan 0.000 0.424 165 I N 4.809 125.424 120.570 0.075 0.000 2.339 165 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 165 I C 0.152 176.307 176.117 0.064 0.000 0.994 165 I CA -0.301 61.043 61.300 0.074 0.000 1.191 165 I CB 1.558 39.620 38.000 0.102 0.000 1.343 165 I HN 0.665 nan 8.210 nan 0.000 0.458 166 T N 1.805 116.385 114.554 0.043 0.000 2.916 166 T HA 0.971 5.321 4.350 -0.000 0.000 0.292 166 T C -0.190 174.529 174.700 0.032 0.000 1.064 166 T CA -0.931 61.186 62.100 0.029 0.000 1.011 166 T CB 2.312 71.186 68.868 0.009 0.000 1.152 166 T HN 1.063 nan 8.240 nan 0.000 0.510 167 G N 0.240 109.056 108.800 0.027 0.000 2.345 167 G HA2 0.317 4.277 3.960 -0.000 0.000 0.310 167 G HA3 0.317 4.277 3.960 -0.000 0.000 0.310 167 G C -1.231 173.690 174.900 0.035 0.000 1.476 167 G CA -1.052 44.067 45.100 0.032 0.000 0.978 167 G HN 0.889 nan 8.290 nan 0.000 0.656 168 E N -0.042 120.184 120.200 0.043 0.000 2.442 168 E HA 0.305 4.655 4.350 -0.000 0.000 0.260 168 E C 0.838 177.472 176.600 0.057 0.000 1.148 168 E CA 0.417 56.848 56.400 0.052 0.000 0.976 168 E CB 0.579 30.322 29.700 0.073 0.000 0.967 168 E HN 0.523 nan 8.360 nan 0.000 0.454 169 S N 0.301 116.038 115.700 0.061 0.000 2.525 169 S HA 0.237 4.707 4.470 -0.000 0.000 0.285 169 S C 0.935 175.578 174.600 0.072 0.000 1.283 169 S CA 0.677 58.915 58.200 0.063 0.000 1.072 169 S CB -0.168 63.070 63.200 0.063 0.000 0.867 169 S HN 0.770 nan 8.310 nan 0.000 0.492 170 G N 2.304 111.141 108.800 0.061 0.000 2.157 170 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 170 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 170 G C 0.629 175.553 174.900 0.040 0.000 0.979 170 G CA 0.486 45.619 45.100 0.056 0.000 0.650 170 G HN 1.765 nan 8.290 nan 0.000 0.529 171 V N -2.431 117.504 119.914 0.036 0.000 3.406 171 V HA 0.597 4.717 4.120 -0.000 0.000 0.263 171 V C 1.704 177.794 176.094 -0.007 0.000 1.172 171 V CA 1.438 63.748 62.300 0.018 0.000 1.140 171 V CB 0.097 31.937 31.823 0.028 0.000 0.784 171 V HN 2.223 nan 8.190 nan 0.000 0.467 172 G N 0.444 109.242 108.800 -0.004 0.000 2.155 172 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.135 172 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.135 172 G C 0.445 175.329 174.900 -0.027 0.000 1.023 172 G CA 0.203 45.278 45.100 -0.041 0.000 0.688 172 G HN 0.463 nan 8.290 nan 0.000 0.499 173 K N -0.151 120.261 120.400 0.021 0.000 2.057 173 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 173 K C 2.038 178.653 176.600 0.025 0.000 1.049 173 K CA 1.553 57.870 56.287 0.050 0.000 0.931 173 K CB 0.004 32.567 32.500 0.106 0.000 0.714 173 K HN 0.457 nan 8.250 nan 0.000 0.440 174 E N 1.018 121.241 120.200 0.039 0.000 2.106 174 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 174 E C 1.843 178.341 176.600 -0.169 0.000 0.984 174 E CA 0.790 57.173 56.400 -0.028 0.000 0.806 174 E CB 0.113 29.861 29.700 0.081 0.000 0.750 174 E HN -0.005 nan 8.360 nan 0.000 0.458 175 V N 0.095 119.903 119.914 -0.177 0.000 2.255 175 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 175 V C 2.352 178.286 176.094 -0.266 0.000 1.051 175 V CA 1.649 63.750 62.300 -0.332 0.000 1.018 175 V CB -0.399 31.130 31.823 -0.491 0.000 0.641 175 V HN 0.240 nan 8.190 nan 0.000 0.445 176 V N 0.176 119.999 119.914 -0.150 0.000 2.332 176 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 176 V C 2.664 178.687 176.094 -0.119 0.000 1.055 176 V CA 2.064 64.314 62.300 -0.082 0.000 1.038 176 V CB -1.090 30.725 31.823 -0.014 0.000 0.651 176 V HN 0.576 nan 8.190 nan 0.000 0.450 177 A N 0.049 122.756 122.820 -0.189 0.000 1.902 177 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 177 A C 2.363 179.820 177.584 -0.213 0.000 1.181 177 A CA 1.649 53.533 52.037 -0.255 0.000 0.623 177 A CB -0.440 18.140 19.000 -0.700 0.000 0.818 177 A HN 0.528 nan 8.150 nan 0.000 0.443 178 R N -1.226 119.055 120.500 -0.364 0.000 2.115 178 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 178 R C 1.967 178.152 176.300 -0.191 0.000 1.100 178 R CA 1.069 56.880 56.100 -0.480 0.000 0.980 178 R CB -0.507 29.461 30.300 -0.553 0.000 0.875 178 R HN 0.438 nan 8.270 nan 0.000 0.445 179 L N 1.344 122.482 121.223 -0.141 0.000 2.056 179 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 179 L C 2.055 178.899 176.870 -0.044 0.000 1.078 179 L CA 1.517 56.314 54.840 -0.071 0.000 0.749 179 L CB -0.331 41.685 42.059 -0.073 0.000 0.901 179 L HN 0.085 nan 8.230 nan 0.000 0.433 180 I N -1.182 119.369 120.570 -0.031 0.000 2.264 180 I HA -0.368 3.802 4.170 -0.000 0.000 0.248 180 I C 2.490 178.637 176.117 0.051 0.000 1.111 180 I CA 1.538 62.840 61.300 0.003 0.000 1.382 180 I CB -0.366 37.645 38.000 0.019 0.000 1.060 180 I HN 0.448 nan 8.210 nan 0.000 0.418 181 H N 1.397 120.462 119.070 -0.008 0.000 2.299 181 H HA -0.212 4.344 4.556 -0.000 0.000 0.302 181 H C 2.253 177.583 175.328 0.004 0.000 1.078 181 H CA 2.143 58.220 56.048 0.047 0.000 1.323 181 H CB -0.064 29.765 29.762 0.112 0.000 1.381 181 H HN 0.133 nan 8.280 nan 0.000 0.498 182 K N 0.255 120.588 120.400 -0.111 0.000 2.103 182 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 182 K C 1.699 178.220 176.600 -0.131 0.000 1.048 182 K CA 1.668 57.863 56.287 -0.153 0.000 0.930 182 K CB -0.109 32.359 32.500 -0.054 0.000 0.716 182 K HN 0.409 nan 8.250 nan 0.000 0.444 183 L N 1.513 122.682 121.223 -0.090 0.000 2.591 183 L HA 0.052 4.392 4.340 -0.000 0.000 0.228 183 L C 1.136 177.963 176.870 -0.071 0.000 1.133 183 L CA -0.225 54.571 54.840 -0.073 0.000 0.880 183 L CB -0.062 41.960 42.059 -0.061 0.000 1.033 183 L HN 0.213 nan 8.230 nan 0.000 0.450 184 S N -1.266 114.381 115.700 -0.089 0.000 2.713 184 S HA 0.055 4.525 4.470 -0.000 0.000 0.277 184 S C 0.943 175.501 174.600 -0.071 0.000 1.168 184 S CA -0.497 57.668 58.200 -0.060 0.000 0.994 184 S CB 1.018 64.203 63.200 -0.024 0.000 1.054 184 S HN 0.328 nan 8.310 nan 0.000 0.555 185 D N -0.444 119.934 120.400 -0.036 0.000 2.378 185 D HA -0.069 4.571 4.640 -0.000 0.000 0.227 185 D C 0.801 177.084 176.300 -0.027 0.000 1.012 185 D CA 0.293 54.277 54.000 -0.027 0.000 0.905 185 D CB -0.113 40.683 40.800 -0.006 0.000 0.895 185 D HN 0.549 nan 8.370 nan 0.000 0.532 186 R N 0.736 121.209 120.500 -0.045 0.000 2.546 186 R HA 0.122 4.462 4.340 -0.000 0.000 0.320 186 R C 1.816 178.027 176.300 -0.148 0.000 1.021 186 R CA 0.146 56.235 56.100 -0.018 0.000 1.088 186 R CB 0.428 30.782 30.300 0.090 0.000 1.278 186 R HN 0.118 nan 8.270 nan 0.000 0.557 187 S N 1.327 116.865 115.700 -0.270 0.000 2.420 187 S HA -0.194 4.276 4.470 -0.000 0.000 0.237 187 S C 1.547 176.034 174.600 -0.188 0.000 1.023 187 S CA 1.137 59.078 58.200 -0.432 0.000 0.991 187 S CB -0.077 62.978 63.200 -0.241 0.000 0.792 187 S HN 0.308 nan 8.310 nan 0.000 0.488 188 K N 0.560 120.927 120.400 -0.055 0.000 2.374 188 K HA 0.234 4.554 4.320 -0.000 0.000 0.196 188 K C 0.129 176.779 176.600 0.082 0.000 1.023 188 K CA 0.080 56.381 56.287 0.023 0.000 1.103 188 K CB 0.287 32.793 32.500 0.010 0.000 0.848 188 K HN 0.375 nan 8.250 nan 0.000 0.528 189 E N 1.067 121.341 120.200 0.124 0.000 2.280 189 E HA 0.237 4.587 4.350 -0.000 0.000 0.261 189 E C -2.499 174.249 176.600 0.246 0.000 1.088 189 E CA -2.625 53.871 56.400 0.160 0.000 0.915 189 E CB -0.039 29.748 29.700 0.145 0.000 1.141 189 E HN -0.142 nan 8.360 nan 0.000 0.433 190 P HA 0.058 nan 4.420 nan 0.000 0.269 190 P C -0.713 176.645 177.300 0.097 0.000 1.209 190 P CA 0.183 63.365 63.100 0.135 0.000 0.776 190 P CB 0.148 31.897 31.700 0.082 0.000 0.876 191 F N 3.631 123.486 119.950 -0.157 0.000 2.311 191 F HA 0.328 4.855 4.527 -0.000 0.000 0.371 191 F C -0.724 174.986 175.800 -0.150 0.000 1.083 191 F CA -0.866 56.926 58.000 -0.347 0.000 1.113 191 F CB 0.610 39.208 39.000 -0.669 0.000 1.349 191 F HN -0.069 nan 8.300 nan 0.000 0.470 192 V N 6.270 125.986 119.914 -0.330 0.000 2.389 192 V HA 0.512 4.632 4.120 -0.000 0.000 0.264 192 V C 0.547 176.431 176.094 -0.350 0.000 1.049 192 V CA -0.404 61.758 62.300 -0.229 0.000 0.932 192 V CB 0.288 32.008 31.823 -0.172 0.000 1.011 192 V HN 0.828 nan 8.190 nan 0.000 0.475 193 A N 5.923 128.648 122.820 -0.158 0.000 2.310 193 A HA 0.867 5.187 4.320 -0.000 0.000 0.299 193 A C -0.846 176.578 177.584 -0.267 0.000 1.147 193 A CA -0.439 51.551 52.037 -0.078 0.000 0.818 193 A CB 0.931 20.055 19.000 0.208 0.000 1.096 193 A HN 0.744 nan 8.150 nan 0.000 0.495 194 L N 2.286 123.298 121.223 -0.353 0.000 2.580 194 L HA 0.300 4.640 4.340 -0.000 0.000 0.266 194 L C -0.625 176.036 176.870 -0.348 0.000 0.955 194 L CA -0.271 54.308 54.840 -0.435 0.000 0.886 194 L CB 1.814 43.519 42.059 -0.591 0.000 1.263 194 L HN 0.766 nan 8.230 nan 0.000 0.406 195 N N 3.878 122.433 118.700 -0.242 0.000 2.466 195 N HA -0.006 4.734 4.740 -0.000 0.000 0.263 195 N C 0.825 176.258 175.510 -0.128 0.000 1.178 195 N CA 0.340 53.285 53.050 -0.175 0.000 0.983 195 N CB 1.142 39.567 38.487 -0.103 0.000 1.331 195 N HN 0.593 nan 8.380 nan 0.000 0.500 196 V N 3.859 123.698 119.914 -0.125 0.000 2.809 196 V HA -0.058 4.062 4.120 -0.000 0.000 0.256 196 V C 1.859 178.007 176.094 0.091 0.000 1.080 196 V CA 1.976 64.266 62.300 -0.017 0.000 1.102 196 V CB -0.440 31.384 31.823 0.002 0.000 0.705 196 V HN 0.708 nan 8.190 nan 0.000 0.475 197 A N -0.232 122.601 122.820 0.022 0.000 2.123 197 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 197 A C 2.372 179.968 177.584 0.020 0.000 1.152 197 A CA 1.300 53.348 52.037 0.019 0.000 0.728 197 A CB -0.394 18.607 19.000 0.001 0.000 0.814 197 A HN 0.757 nan 8.150 nan 0.000 0.464 198 S N -0.360 115.349 115.700 0.016 0.000 2.528 198 S HA 0.195 4.665 4.470 -0.000 0.000 0.219 198 S C 0.580 175.206 174.600 0.042 0.000 0.985 198 S CA -0.311 57.898 58.200 0.016 0.000 0.914 198 S CB -0.626 62.573 63.200 -0.002 0.000 0.776 198 S HN 0.373 nan 8.310 nan 0.000 0.526 199 I N 3.591 124.210 120.570 0.081 0.000 2.662 199 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 199 I C -2.285 173.917 176.117 0.143 0.000 1.161 199 I CA -1.841 59.535 61.300 0.127 0.000 1.415 199 I CB 0.089 38.210 38.000 0.202 0.000 1.385 199 I HN 0.082 nan 8.210 nan 0.000 0.552 200 P HA 0.045 nan 4.420 nan 0.000 0.268 200 P C 0.410 177.772 177.300 0.104 0.000 1.205 200 P CA -0.385 62.760 63.100 0.076 0.000 0.771 200 P CB 0.490 32.223 31.700 0.055 0.000 0.858 201 R N 2.639 123.172 120.500 0.056 0.000 2.127 201 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 201 R C 0.749 177.100 176.300 0.086 0.000 1.134 201 R CA 1.912 58.038 56.100 0.044 0.000 0.975 201 R CB -0.958 29.330 30.300 -0.020 0.000 0.865 201 R HN 0.376 nan 8.270 nan 0.000 0.447 202 D N 1.863 122.301 120.400 0.063 0.000 2.317 202 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 202 D C 1.772 178.117 176.300 0.075 0.000 0.966 202 D CA 0.813 54.844 54.000 0.052 0.000 0.876 202 D CB -0.200 40.613 40.800 0.022 0.000 0.927 202 D HN 0.716 nan 8.370 nan 0.000 0.519 203 I N -4.857 115.775 120.570 0.104 0.000 4.009 203 I HA 0.322 4.492 4.170 -0.000 0.000 0.331 203 I C 1.303 177.497 176.117 0.129 0.000 1.462 203 I CA -0.747 60.614 61.300 0.101 0.000 1.117 203 I CB -0.157 37.885 38.000 0.070 0.000 1.091 203 I HN -0.294 nan 8.210 nan 0.000 0.410 204 F N 2.887 122.848 119.950 0.019 0.000 2.043 204 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 204 F C 2.284 178.065 175.800 -0.031 0.000 1.121 204 F CA 2.346 60.342 58.000 -0.006 0.000 1.199 204 F CB -0.005 38.992 39.000 -0.005 0.000 0.968 204 F HN 0.103 nan 8.300 nan 0.000 0.478 205 E N 0.041 120.331 120.200 0.151 0.000 2.038 205 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 205 E C 2.325 178.959 176.600 0.056 0.000 1.000 205 E CA 1.502 57.989 56.400 0.145 0.000 0.803 205 E CB -0.599 29.317 29.700 0.360 0.000 0.750 205 E HN 0.472 nan 8.360 nan 0.000 0.448 206 A N 0.672 123.568 122.820 0.126 0.000 1.948 206 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 206 A C 2.082 179.710 177.584 0.073 0.000 1.177 206 A CA 2.005 54.162 52.037 0.200 0.000 0.636 206 A CB -0.487 18.638 19.000 0.208 0.000 0.815 206 A HN 0.256 nan 8.150 nan 0.000 0.449 207 E N -1.242 118.924 120.200 -0.057 0.000 2.112 207 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 207 E C 1.703 178.187 176.600 -0.193 0.000 0.979 207 E CA 0.628 56.968 56.400 -0.099 0.000 0.814 207 E CB -0.051 29.629 29.700 -0.034 0.000 0.762 207 E HN 0.414 nan 8.360 nan 0.000 0.460 208 L N -0.894 120.042 121.223 -0.480 0.000 2.162 208 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 208 L C 1.282 177.799 176.870 -0.588 0.000 1.086 208 L CA 1.449 55.891 54.840 -0.664 0.000 0.778 208 L CB -0.057 41.200 42.059 -1.337 0.000 0.928 208 L HN 0.208 nan 8.230 nan 0.000 0.446 209 F N -1.492 118.373 119.950 -0.141 0.000 2.706 209 F HA 0.492 5.019 4.527 -0.000 0.000 0.308 209 F C 1.474 177.329 175.800 0.091 0.000 1.095 209 F CA 0.078 57.975 58.000 -0.172 0.000 1.244 209 F CB 0.085 39.015 39.000 -0.117 0.000 1.063 209 F HN 0.089 nan 8.300 nan 0.000 0.582 210 G N 1.156 110.043 108.800 0.144 0.000 2.741 210 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.222 210 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.222 210 G C -1.336 173.676 174.900 0.186 0.000 1.364 210 G CA -0.348 44.782 45.100 0.050 0.000 0.866 210 G HN 0.452 nan 8.290 nan 0.000 0.555 211 Y N -2.542 117.828 120.300 0.116 0.000 2.571 211 Y HA 0.847 5.397 4.550 -0.000 0.000 0.341 211 Y C -0.411 175.539 175.900 0.084 0.000 1.076 211 Y CA -1.339 56.835 58.100 0.122 0.000 1.029 211 Y CB 1.445 39.974 38.460 0.115 0.000 1.308 211 Y HN 0.743 nan 8.280 nan 0.000 0.461 212 E N 1.942 122.289 120.200 0.246 0.000 2.277 212 E HA 0.303 4.653 4.350 -0.000 0.000 0.274 212 E C -0.973 175.730 176.600 0.172 0.000 1.022 212 E CA -0.905 55.569 56.400 0.124 0.000 0.853 212 E CB 0.896 30.634 29.700 0.064 0.000 1.086 212 E HN 0.630 nan 8.360 nan 0.000 0.397 213 K N 1.697 122.161 120.400 0.107 0.000 2.448 213 K HA 0.474 4.794 4.320 -0.000 0.000 0.278 213 K C 0.471 177.097 176.600 0.043 0.000 1.009 213 K CA 0.289 56.636 56.287 0.101 0.000 0.995 213 K CB 0.536 33.072 32.500 0.059 0.000 0.917 213 K HN 0.604 nan 8.250 nan 0.000 0.481 214 G N 1.131 109.950 108.800 0.030 0.000 2.280 214 G HA2 0.230 4.190 3.960 -0.000 0.000 0.277 214 G HA3 0.230 4.190 3.960 -0.000 0.000 0.277 214 G C -0.504 174.366 174.900 -0.050 0.000 1.288 214 G CA -0.542 44.541 45.100 -0.028 0.000 1.075 214 G HN 0.914 nan 8.290 nan 0.000 0.480 215 A N -0.869 121.867 122.820 -0.140 0.000 2.407 215 A HA 0.570 4.890 4.320 -0.000 0.000 0.257 215 A C 0.777 178.335 177.584 -0.044 0.000 1.131 215 A CA 1.102 53.071 52.037 -0.114 0.000 0.803 215 A CB -0.590 18.273 19.000 -0.228 0.000 1.083 215 A HN 2.054 nan 8.150 nan 0.000 0.512 216 F N -1.218 118.734 119.950 0.004 0.000 2.667 216 F HA -0.151 4.376 4.527 -0.000 0.000 0.250 216 F C 1.092 176.860 175.800 -0.052 0.000 1.029 216 F CA 0.766 58.759 58.000 -0.011 0.000 0.944 216 F CB -2.469 36.542 39.000 0.020 0.000 0.994 216 F HN 0.862 nan 8.300 nan 0.000 0.842 217 T N -0.571 114.047 114.554 0.107 0.000 2.124 217 T HA 0.577 4.927 4.350 -0.000 0.000 0.184 217 T C 1.554 176.214 174.700 -0.066 0.000 0.688 217 T CA 1.595 63.700 62.100 0.009 0.000 1.680 217 T CB 0.615 69.502 68.868 0.030 0.000 3.188 217 T HN 1.562 nan 8.240 nan 0.000 0.398 218 G N 1.028 109.809 108.800 -0.032 0.000 2.175 218 G HA2 0.075 4.035 3.960 -0.000 0.000 0.265 218 G HA3 0.075 4.035 3.960 -0.000 0.000 0.265 218 G C 0.207 175.087 174.900 -0.033 0.000 0.979 218 G CA 0.620 45.696 45.100 -0.041 0.000 0.663 218 G HN 1.244 nan 8.290 nan 0.000 0.533 219 A N -2.119 120.693 122.820 -0.014 0.000 2.569 219 A HA 0.869 5.189 4.320 -0.000 0.000 0.290 219 A C 0.725 178.349 177.584 0.067 0.000 1.136 219 A CA 0.333 52.395 52.037 0.043 0.000 0.710 219 A CB 1.199 20.261 19.000 0.104 0.000 1.303 219 A HN 0.886 nan 8.150 nan 0.000 0.413 220 V N 0.166 120.129 119.914 0.082 0.000 2.788 220 V HA 0.164 4.284 4.120 -0.000 0.000 0.241 220 V C 1.078 177.214 176.094 0.069 0.000 1.083 220 V CA 1.574 63.910 62.300 0.060 0.000 1.103 220 V CB 0.155 32.006 31.823 0.047 0.000 0.800 220 V HN 1.075 nan 8.190 nan 0.000 0.476 221 S N -0.912 114.845 115.700 0.095 0.000 2.634 221 S HA 0.579 5.049 4.470 -0.000 0.000 0.296 221 S C -0.307 174.341 174.600 0.080 0.000 1.104 221 S CA -0.508 57.733 58.200 0.069 0.000 0.920 221 S CB 1.929 65.149 63.200 0.034 0.000 1.111 221 S HN 0.168 nan 8.310 nan 0.000 0.493 222 S N 0.995 116.696 115.700 0.001 0.000 2.584 222 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 222 S C -0.206 174.233 174.600 -0.268 0.000 1.346 222 S CA -0.353 57.782 58.200 -0.108 0.000 1.018 222 S CB 0.097 63.254 63.200 -0.072 0.000 0.899 222 S HN 0.720 nan 8.310 nan 0.000 0.542 223 K N 1.318 121.385 120.400 -0.555 0.000 2.535 223 K HA 0.251 4.571 4.320 -0.000 0.000 0.250 223 K C -0.961 175.405 176.600 -0.390 0.000 0.948 223 K CA -0.233 55.726 56.287 -0.546 0.000 0.796 223 K CB 1.176 33.140 32.500 -0.893 0.000 1.216 223 K HN 0.597 nan 8.250 nan 0.000 0.432 224 E N 1.402 121.469 120.200 -0.222 0.000 2.413 224 E HA 0.196 4.546 4.350 -0.000 0.000 0.263 224 E C 0.236 176.727 176.600 -0.181 0.000 1.015 224 E CA 0.130 56.453 56.400 -0.129 0.000 0.916 224 E CB 0.738 30.383 29.700 -0.092 0.000 0.947 224 E HN 0.721 nan 8.360 nan 0.000 0.440 225 G N 1.001 109.751 108.800 -0.084 0.000 2.537 225 G HA2 0.147 4.107 3.960 -0.000 0.000 0.297 225 G HA3 0.147 4.107 3.960 -0.000 0.000 0.297 225 G C 0.005 174.790 174.900 -0.193 0.000 1.310 225 G CA -0.523 44.476 45.100 -0.168 0.000 1.027 225 G HN 0.468 nan 8.290 nan 0.000 0.505 226 F N -1.067 118.806 119.950 -0.128 0.000 2.293 226 F HA 0.100 4.627 4.527 -0.000 0.000 0.300 226 F C 2.213 177.906 175.800 -0.178 0.000 1.086 226 F CA 0.680 58.575 58.000 -0.175 0.000 1.375 226 F CB -0.291 38.543 39.000 -0.277 0.000 1.045 226 F HN 0.329 nan 8.300 nan 0.000 0.516 227 F N 0.613 120.559 119.950 -0.007 0.000 2.134 227 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 227 F C 2.376 178.247 175.800 0.118 0.000 1.097 227 F CA 1.623 59.633 58.000 0.017 0.000 1.264 227 F CB -0.591 38.348 39.000 -0.101 0.000 1.001 227 F HN -0.030 nan 8.300 nan 0.000 0.479 228 E N 0.011 120.405 120.200 0.324 0.000 2.106 228 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 228 E C 2.240 178.915 176.600 0.124 0.000 0.984 228 E CA 0.852 57.396 56.400 0.240 0.000 0.806 228 E CB -0.342 29.481 29.700 0.205 0.000 0.750 228 E HN 0.360 nan 8.360 nan 0.000 0.458 229 L N 0.076 121.343 121.223 0.073 0.000 2.265 229 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 229 L C 1.836 178.744 176.870 0.062 0.000 1.117 229 L CA 0.878 55.746 54.840 0.046 0.000 0.782 229 L CB 0.037 42.109 42.059 0.021 0.000 0.914 229 L HN 0.064 nan 8.230 nan 0.000 0.441 230 A N -1.901 120.957 122.820 0.063 0.000 2.390 230 A HA 0.040 4.360 4.320 -0.000 0.000 0.232 230 A C 0.385 178.009 177.584 0.066 0.000 1.233 230 A CA -0.354 51.701 52.037 0.030 0.000 0.907 230 A CB -0.196 18.768 19.000 -0.059 0.000 0.967 230 A HN 0.322 nan 8.150 nan 0.000 0.512 231 D N 0.363 120.826 120.400 0.105 0.000 2.658 231 D HA 0.242 4.881 4.640 -0.000 0.000 0.230 231 D C 1.505 177.855 176.300 0.085 0.000 1.118 231 D CA 2.086 56.154 54.000 0.113 0.000 0.848 231 D CB 0.154 41.020 40.800 0.110 0.000 1.160 231 D HN 0.644 nan 8.370 nan 0.000 0.497 232 G N 1.949 110.800 108.800 0.085 0.000 2.184 232 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.264 232 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.264 232 G C 0.686 175.636 174.900 0.083 0.000 0.975 232 G CA 0.704 45.848 45.100 0.074 0.000 0.642 232 G HN 0.905 nan 8.290 nan 0.000 0.536 233 G N -1.614 107.237 108.800 0.085 0.000 3.135 233 G HA2 0.681 4.641 3.960 -0.000 0.000 0.159 233 G HA3 0.681 4.641 3.960 -0.000 0.000 0.159 233 G C -0.618 174.330 174.900 0.081 0.000 1.244 233 G CA 0.559 45.720 45.100 0.102 0.000 0.965 233 G HN 0.711 nan 8.290 nan 0.000 0.599 234 T N 0.414 114.982 114.554 0.024 0.000 2.848 234 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 234 T C -1.408 173.125 174.700 -0.280 0.000 0.995 234 T CA -0.182 61.875 62.100 -0.072 0.000 0.970 234 T CB 1.717 70.587 68.868 0.003 0.000 0.976 234 T HN 0.403 nan 8.240 nan 0.000 0.441 235 L N 4.325 125.395 121.223 -0.255 0.000 2.319 235 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 235 L C -1.471 175.233 176.870 -0.277 0.000 1.005 235 L CA -0.856 53.779 54.840 -0.342 0.000 0.828 235 L CB 0.711 42.528 42.059 -0.403 0.000 1.227 235 L HN 0.603 nan 8.230 nan 0.000 0.415 236 F N 6.616 126.227 119.950 -0.565 0.000 2.308 236 F HA 0.483 5.010 4.527 -0.000 0.000 0.370 236 F C -0.937 174.697 175.800 -0.278 0.000 1.100 236 F CA -1.278 56.468 58.000 -0.424 0.000 1.108 236 F CB 0.572 39.234 39.000 -0.564 0.000 1.293 236 F HN 0.344 nan 8.300 nan 0.000 0.478 237 L N 5.948 126.931 121.223 -0.399 0.000 2.334 237 L HA 0.214 4.554 4.340 -0.000 0.000 0.286 237 L C -0.006 176.490 176.870 -0.623 0.000 1.108 237 L CA -0.382 54.201 54.840 -0.429 0.000 0.875 237 L CB -0.116 41.837 42.059 -0.175 0.000 1.246 237 L HN 0.475 nan 8.230 nan 0.000 0.439 238 D N 2.974 122.879 120.400 -0.824 0.000 2.313 238 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 238 D C 0.805 176.936 176.300 -0.282 0.000 1.094 238 D CA 0.526 54.117 54.000 -0.683 0.000 0.925 238 D CB 1.481 41.879 40.800 -0.670 0.000 1.188 238 D HN 0.603 nan 8.370 nan 0.000 0.430 239 A N 2.644 125.366 122.820 -0.162 0.000 2.832 239 A HA -0.280 4.040 4.320 -0.000 0.000 0.280 239 A C 1.595 179.160 177.584 -0.032 0.000 1.464 239 A CA 0.887 52.881 52.037 -0.072 0.000 0.804 239 A CB -2.261 16.705 19.000 -0.057 0.000 1.020 239 A HN 0.581 nan 8.150 nan 0.000 0.563 240 I N 0.004 120.555 120.570 -0.031 0.000 2.315 240 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 240 I C 2.097 178.314 176.117 0.166 0.000 1.125 240 I CA 2.546 63.886 61.300 0.066 0.000 1.392 240 I CB -0.412 37.629 38.000 0.069 0.000 1.065 240 I HN 0.551 nan 8.210 nan 0.000 0.424 241 G N -0.763 108.066 108.800 0.048 0.000 2.679 241 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.212 241 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.212 241 G C 1.305 176.271 174.900 0.110 0.000 1.137 241 G CA 0.358 45.483 45.100 0.041 0.000 0.787 241 G HN 0.547 nan 8.290 nan 0.000 0.534 242 E N -0.806 119.442 120.200 0.079 0.000 2.481 242 E HA 0.180 4.530 4.350 -0.000 0.000 0.198 242 E C 0.134 176.758 176.600 0.040 0.000 1.027 242 E CA -0.677 55.752 56.400 0.049 0.000 0.900 242 E CB 0.588 30.298 29.700 0.016 0.000 0.993 242 E HN 0.221 nan 8.360 nan 0.000 0.482 243 L N 2.468 123.732 121.223 0.068 0.000 2.485 243 L HA 0.001 4.341 4.340 -0.000 0.000 0.275 243 L C 0.429 177.262 176.870 -0.061 0.000 1.207 243 L CA 0.112 54.947 54.840 -0.008 0.000 0.855 243 L CB 0.670 42.738 42.059 0.014 0.000 1.114 243 L HN -0.032 nan 8.230 nan 0.000 0.485 244 S N 4.390 120.008 115.700 -0.136 0.000 2.585 244 S HA 0.159 4.629 4.470 -0.000 0.000 0.273 244 S C 1.407 175.900 174.600 -0.177 0.000 1.339 244 S CA -0.593 57.524 58.200 -0.138 0.000 1.028 244 S CB 0.470 63.579 63.200 -0.152 0.000 0.906 244 S HN 0.676 nan 8.310 nan 0.000 0.528 245 L N 0.822 121.959 121.223 -0.143 0.000 2.043 245 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 245 L C 2.973 179.748 176.870 -0.158 0.000 1.075 245 L CA 2.089 56.834 54.840 -0.158 0.000 0.752 245 L CB -0.617 41.377 42.059 -0.107 0.000 0.891 245 L HN 0.935 nan 8.230 nan 0.000 0.432 246 E N 0.157 120.270 120.200 -0.145 0.000 2.085 246 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 246 E C 2.134 178.618 176.600 -0.193 0.000 0.994 246 E CA 1.367 57.686 56.400 -0.135 0.000 0.801 246 E CB 0.042 29.671 29.700 -0.118 0.000 0.743 246 E HN 0.497 nan 8.360 nan 0.000 0.453 247 A N 0.605 123.228 122.820 -0.329 0.000 1.930 247 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 247 A C 2.023 179.421 177.584 -0.310 0.000 1.176 247 A CA 1.064 52.748 52.037 -0.588 0.000 0.632 247 A CB -0.368 17.966 19.000 -1.109 0.000 0.819 247 A HN 0.286 nan 8.150 nan 0.000 0.445 248 Q N -0.267 119.386 119.800 -0.245 0.000 2.112 248 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 248 Q C 2.345 178.293 176.000 -0.087 0.000 0.987 248 Q CA 1.641 57.330 55.803 -0.191 0.000 0.858 248 Q CB -0.449 28.060 28.738 -0.382 0.000 0.905 248 Q HN 0.686 nan 8.270 nan 0.000 0.420 249 A N 1.458 124.228 122.820 -0.084 0.000 1.930 249 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 249 A C 1.833 179.448 177.584 0.052 0.000 1.175 249 A CA 1.352 53.375 52.037 -0.023 0.000 0.627 249 A CB -0.242 18.739 19.000 -0.031 0.000 0.815 249 A HN 0.204 nan 8.150 nan 0.000 0.443 250 K N -0.477 119.983 120.400 0.101 0.000 2.362 250 K HA 0.109 4.429 4.320 -0.000 0.000 0.200 250 K C 1.398 178.215 176.600 0.361 0.000 1.046 250 K CA 0.688 57.127 56.287 0.255 0.000 0.952 250 K CB -0.170 32.561 32.500 0.385 0.000 0.753 250 K HN 0.437 nan 8.250 nan 0.000 0.466 251 L N 0.418 121.818 121.223 0.294 0.000 2.477 251 L HA -0.024 4.316 4.340 -0.000 0.000 0.220 251 L C 1.959 178.939 176.870 0.183 0.000 1.106 251 L CA -0.092 54.934 54.840 0.310 0.000 0.851 251 L CB -0.045 42.187 42.059 0.288 0.000 0.994 251 L HN 0.122 nan 8.230 nan 0.000 0.462 252 L N 0.489 121.785 121.223 0.121 0.000 1.978 252 L HA -0.260 4.080 4.340 -0.000 0.000 0.218 252 L C 2.648 179.560 176.870 0.069 0.000 1.075 252 L CA 2.031 56.920 54.840 0.082 0.000 0.767 252 L CB -0.427 41.664 42.059 0.055 0.000 0.890 252 L HN 0.159 nan 8.230 nan 0.000 0.434 253 R N -1.532 118.995 120.500 0.046 0.000 2.193 253 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 253 R C 1.961 178.264 176.300 0.006 0.000 1.055 253 R CA 1.082 57.196 56.100 0.023 0.000 0.995 253 R CB -0.274 30.031 30.300 0.009 0.000 0.893 253 R HN 0.340 nan 8.270 nan 0.000 0.459 254 V N 1.343 121.246 119.914 -0.019 0.000 2.453 254 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 254 V C 2.335 178.431 176.094 0.004 0.000 1.048 254 V CA 1.236 63.483 62.300 -0.088 0.000 1.049 254 V CB -0.448 31.181 31.823 -0.324 0.000 0.672 254 V HN 0.186 nan 8.190 nan 0.000 0.457 255 I N 0.563 121.182 120.570 0.083 0.000 2.151 255 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 255 I C 2.484 178.666 176.117 0.109 0.000 1.080 255 I CA 2.057 63.441 61.300 0.141 0.000 1.339 255 I CB -1.040 37.046 38.000 0.144 0.000 1.039 255 I HN 0.471 nan 8.210 nan 0.000 0.409 256 E N 0.222 120.468 120.200 0.077 0.000 2.216 256 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 256 E C 2.143 178.772 176.600 0.048 0.000 0.973 256 E CA 1.041 57.479 56.400 0.063 0.000 0.851 256 E CB 0.146 29.879 29.700 0.055 0.000 0.804 256 E HN 0.483 nan 8.360 nan 0.000 0.477 257 S N -0.777 114.944 115.700 0.035 0.000 2.503 257 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 257 S C 1.704 176.313 174.600 0.015 0.000 0.999 257 S CA 0.498 58.708 58.200 0.016 0.000 0.914 257 S CB 0.495 63.694 63.200 -0.002 0.000 0.782 257 S HN 0.296 nan 8.310 nan 0.000 0.520 258 G N 1.360 110.184 108.800 0.039 0.000 2.187 258 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 258 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 258 G C -0.125 174.801 174.900 0.043 0.000 1.000 258 G CA 0.741 45.884 45.100 0.071 0.000 0.718 258 G HN 0.630 nan 8.290 nan 0.000 0.519 259 K N -0.695 119.699 120.400 -0.010 0.000 2.318 259 K HA 0.780 5.100 4.320 -0.000 0.000 0.249 259 K C -0.376 176.166 176.600 -0.095 0.000 0.942 259 K CA -0.723 55.474 56.287 -0.150 0.000 0.808 259 K CB 1.921 34.310 32.500 -0.185 0.000 1.189 259 K HN 0.510 nan 8.250 nan 0.000 0.428 260 F N -1.491 118.228 119.950 -0.385 0.000 2.741 260 F HA 0.420 4.947 4.527 -0.000 0.000 0.311 260 F C -1.670 173.846 175.800 -0.473 0.000 1.149 260 F CA -1.423 56.294 58.000 -0.471 0.000 0.930 260 F CB 0.530 39.084 39.000 -0.743 0.000 1.312 260 F HN 0.291 nan 8.300 nan 0.000 0.450 261 Y N 1.285 121.541 120.300 -0.073 0.000 2.352 261 Y HA 0.614 5.164 4.550 -0.000 0.000 0.326 261 Y C 0.680 176.678 175.900 0.164 0.000 1.166 261 Y CA -0.770 57.312 58.100 -0.031 0.000 1.182 261 Y CB 1.191 39.638 38.460 -0.022 0.000 1.216 261 Y HN 0.425 nan 8.280 nan 0.000 0.474 262 R N 1.569 122.254 120.500 0.308 0.000 2.594 262 R HA 0.146 4.486 4.340 -0.000 0.000 0.272 262 R C -0.695 175.802 176.300 0.328 0.000 1.074 262 R CA -0.908 55.404 56.100 0.353 0.000 1.105 262 R CB 0.405 30.849 30.300 0.241 0.000 1.008 262 R HN 0.525 nan 8.270 nan 0.000 0.472 263 L N 2.588 124.032 121.223 0.369 0.000 2.737 263 L HA -0.052 4.288 4.340 -0.000 0.000 0.275 263 L C 1.111 178.189 176.870 0.346 0.000 1.179 263 L CA 2.002 57.068 54.840 0.378 0.000 0.970 263 L CB -0.191 42.102 42.059 0.391 0.000 1.268 263 L HN 0.961 nan 8.230 nan 0.000 0.485 264 G N 2.402 111.390 108.800 0.314 0.000 2.176 264 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 264 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 264 G C 0.493 175.367 174.900 -0.043 0.000 0.979 264 G CA 0.003 45.094 45.100 -0.014 0.000 0.641 264 G HN 1.196 nan 8.290 nan 0.000 0.530 265 G N -1.287 107.567 108.800 0.089 0.000 2.461 265 G HA2 0.612 4.572 3.960 -0.000 0.000 0.329 265 G HA3 0.612 4.572 3.960 -0.000 0.000 0.329 265 G C 0.413 175.384 174.900 0.119 0.000 1.170 265 G CA -0.644 44.509 45.100 0.089 0.000 0.935 265 G HN 0.164 nan 8.290 nan 0.000 0.492 266 R N -0.056 120.512 120.500 0.113 0.000 2.596 266 R HA 0.191 4.531 4.340 -0.000 0.000 0.369 266 R C -0.158 176.289 176.300 0.245 0.000 1.042 266 R CA -0.162 56.014 56.100 0.127 0.000 1.120 266 R CB 0.721 31.030 30.300 0.015 0.000 1.353 266 R HN 0.395 nan 8.270 nan 0.000 0.564 267 K N 1.280 121.806 120.400 0.211 0.000 2.394 267 K HA 0.231 4.551 4.320 -0.000 0.000 0.260 267 K C -0.327 176.142 176.600 -0.218 0.000 0.967 267 K CA -0.379 55.934 56.287 0.043 0.000 0.855 267 K CB 2.213 34.695 32.500 -0.030 0.000 1.101 267 K HN -0.044 nan 8.250 nan 0.000 0.433 268 E N 3.265 123.184 120.200 -0.468 0.000 2.415 268 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 268 E C -0.519 175.724 176.600 -0.594 0.000 0.995 268 E CA 0.232 56.091 56.400 -0.902 0.000 0.915 268 E CB 0.540 29.815 29.700 -0.708 0.000 0.951 268 E HN 0.381 nan 8.360 nan 0.000 0.449 269 I N 3.417 123.524 120.570 -0.771 0.000 2.460 269 I HA 0.236 4.406 4.170 -0.000 0.000 0.298 269 I C 0.089 175.797 176.117 -0.681 0.000 0.989 269 I CA -0.417 60.464 61.300 -0.699 0.000 1.173 269 I CB 1.676 39.137 38.000 -0.899 0.000 1.338 269 I HN 0.513 nan 8.210 nan 0.000 0.456 270 E N 5.664 125.639 120.200 -0.375 0.000 2.222 270 E HA 0.653 5.003 4.350 -0.000 0.000 0.267 270 E C -1.518 175.038 176.600 -0.073 0.000 0.884 270 E CA -0.683 55.588 56.400 -0.215 0.000 0.764 270 E CB 2.238 31.850 29.700 -0.146 0.000 1.169 270 E HN 0.445 nan 8.360 nan 0.000 0.413 271 V N 1.287 121.227 119.914 0.043 0.000 3.078 271 V HA 0.637 4.757 4.120 -0.000 0.000 0.311 271 V C -1.133 175.043 176.094 0.137 0.000 1.138 271 V CA -1.093 61.289 62.300 0.137 0.000 1.007 271 V CB 1.958 33.963 31.823 0.304 0.000 1.045 271 V HN 0.725 nan 8.190 nan 0.000 0.432 272 N N 1.448 120.225 118.700 0.129 0.000 2.626 272 N HA 0.606 5.346 4.740 -0.000 0.000 0.249 272 N C -1.521 174.067 175.510 0.130 0.000 1.021 272 N CA -0.286 52.831 53.050 0.112 0.000 0.886 272 N CB 1.437 39.969 38.487 0.074 0.000 1.149 272 N HN 0.733 nan 8.380 nan 0.000 0.517 273 V N 3.307 123.319 119.914 0.164 0.000 2.487 273 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 273 V C 0.117 176.285 176.094 0.123 0.000 1.028 273 V CA -0.978 61.413 62.300 0.152 0.000 0.860 273 V CB 1.584 33.540 31.823 0.223 0.000 0.991 273 V HN 0.592 nan 8.190 nan 0.000 0.427 274 R N 5.061 125.612 120.500 0.085 0.000 2.265 274 R HA 0.556 4.896 4.340 -0.000 0.000 0.314 274 R C -0.973 175.359 176.300 0.054 0.000 1.053 274 R CA -0.393 55.755 56.100 0.079 0.000 0.931 274 R CB 0.634 30.985 30.300 0.084 0.000 1.024 274 R HN 0.691 nan 8.270 nan 0.000 0.457 275 I N 6.487 127.100 120.570 0.072 0.000 2.331 275 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 275 I C -0.286 175.876 176.117 0.075 0.000 0.998 275 I CA -0.639 60.697 61.300 0.060 0.000 1.267 275 I CB 1.316 39.376 38.000 0.099 0.000 1.386 275 I HN 0.490 nan 8.210 nan 0.000 0.476 276 L N 5.993 127.273 121.223 0.095 0.000 2.333 276 L HA 0.889 5.229 4.340 -0.000 0.000 0.269 276 L C -0.315 176.711 176.870 0.259 0.000 1.010 276 L CA -0.659 54.292 54.840 0.184 0.000 0.818 276 L CB 2.004 44.180 42.059 0.196 0.000 1.306 276 L HN 0.656 nan 8.230 nan 0.000 0.430 277 A N 1.568 124.534 122.820 0.242 0.000 2.486 277 A HA 0.944 5.264 4.320 -0.000 0.000 0.300 277 A C -1.303 176.399 177.584 0.197 0.000 1.048 277 A CA -0.364 51.761 52.037 0.146 0.000 0.696 277 A CB 1.933 20.973 19.000 0.067 0.000 1.278 277 A HN 0.789 nan 8.150 nan 0.000 0.405 278 A N 0.493 123.380 122.820 0.112 0.000 2.454 278 A HA 0.985 5.305 4.320 -0.000 0.000 0.302 278 A C -0.398 177.196 177.584 0.017 0.000 1.079 278 A CA -0.216 51.901 52.037 0.134 0.000 0.731 278 A CB 1.870 21.062 19.000 0.320 0.000 1.299 278 A HN 1.820 nan 8.150 nan 0.000 0.413 279 T N -0.400 114.166 114.554 0.020 0.000 2.885 279 T HA 0.412 4.762 4.350 -0.000 0.000 0.322 279 T C -0.491 174.211 174.700 0.003 0.000 1.387 279 T CA -0.064 62.032 62.100 -0.007 0.000 1.041 279 T CB 0.905 69.747 68.868 -0.043 0.000 1.287 279 T HN 0.951 nan 8.240 nan 0.000 0.491 280 N N 1.789 120.491 118.700 0.004 0.000 2.268 280 N HA 0.177 4.917 4.740 -0.000 0.000 0.204 280 N C 0.164 175.672 175.510 -0.004 0.000 1.124 280 N CA -0.404 52.652 53.050 0.010 0.000 0.838 280 N CB 0.219 38.719 38.487 0.022 0.000 0.994 280 N HN 0.165 nan 8.380 nan 0.000 0.489 281 R N 0.554 121.041 120.500 -0.021 0.000 2.536 281 R HA 0.214 4.554 4.340 -0.000 0.000 0.279 281 R C -0.305 175.965 176.300 -0.050 0.000 1.001 281 R CA -0.684 55.397 56.100 -0.031 0.000 1.027 281 R CB 0.092 30.372 30.300 -0.034 0.000 1.096 281 R HN 0.148 nan 8.270 nan 0.000 0.502 282 N N 2.679 121.351 118.700 -0.048 0.000 2.498 282 N HA -0.035 4.705 4.740 -0.000 0.000 0.277 282 N C 0.780 176.228 175.510 -0.103 0.000 1.208 282 N CA 0.161 53.175 53.050 -0.060 0.000 1.029 282 N CB 0.016 38.476 38.487 -0.045 0.000 1.403 282 N HN 0.623 nan 8.380 nan 0.000 0.500 283 I N 2.675 123.159 120.570 -0.144 0.000 2.617 283 I HA -0.156 4.014 4.170 -0.000 0.000 0.256 283 I C 1.691 177.627 176.117 -0.301 0.000 1.167 283 I CA 0.742 61.890 61.300 -0.254 0.000 1.469 283 I CB 0.289 38.091 38.000 -0.330 0.000 1.098 283 I HN 0.412 nan 8.210 nan 0.000 0.436 284 K N 0.330 120.579 120.400 -0.252 0.000 2.097 284 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 284 K C 2.002 178.484 176.600 -0.197 0.000 1.050 284 K CA 1.266 57.375 56.287 -0.297 0.000 0.938 284 K CB -0.125 32.249 32.500 -0.211 0.000 0.718 284 K HN 0.302 nan 8.250 nan 0.000 0.442 285 E N 1.098 121.222 120.200 -0.127 0.000 2.077 285 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 285 E C 1.939 178.498 176.600 -0.068 0.000 0.989 285 E CA 0.860 57.212 56.400 -0.081 0.000 0.800 285 E CB 0.059 29.726 29.700 -0.055 0.000 0.746 285 E HN 0.247 nan 8.360 nan 0.000 0.452 286 L N 0.321 121.500 121.223 -0.073 0.000 2.083 286 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 286 L C 2.560 179.442 176.870 0.019 0.000 1.083 286 L CA 0.680 55.513 54.840 -0.012 0.000 0.752 286 L CB -0.403 41.662 42.059 0.011 0.000 0.899 286 L HN 0.088 nan 8.230 nan 0.000 0.433 287 V N 0.029 119.913 119.914 -0.050 0.000 2.295 287 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 287 V C 2.462 178.535 176.094 -0.034 0.000 1.049 287 V CA 1.783 64.060 62.300 -0.039 0.000 1.024 287 V CB -0.512 31.179 31.823 -0.220 0.000 0.648 287 V HN 0.410 nan 8.190 nan 0.000 0.447 288 K N -0.161 120.202 120.400 -0.062 0.000 2.152 288 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 288 K C 1.829 178.421 176.600 -0.013 0.000 1.048 288 K CA 1.551 57.817 56.287 -0.035 0.000 0.933 288 K CB -0.134 32.341 32.500 -0.041 0.000 0.721 288 K HN 0.556 nan 8.250 nan 0.000 0.447 289 E N -0.626 119.568 120.200 -0.010 0.000 2.476 289 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 289 E C 0.646 177.251 176.600 0.009 0.000 1.064 289 E CA 0.186 56.585 56.400 -0.001 0.000 0.866 289 E CB 0.507 30.205 29.700 -0.003 0.000 0.952 289 E HN 0.457 nan 8.360 nan 0.000 0.492 290 G N 2.125 110.935 108.800 0.016 0.000 2.166 290 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 290 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 290 G C 0.863 175.777 174.900 0.024 0.000 0.986 290 G CA 0.850 45.963 45.100 0.021 0.000 0.683 290 G HN 0.287 nan 8.290 nan 0.000 0.527 291 K N -1.422 119.005 120.400 0.044 0.000 2.418 291 K HA 0.341 4.661 4.320 -0.000 0.000 0.195 291 K C 0.212 176.879 176.600 0.111 0.000 1.035 291 K CA 0.317 56.637 56.287 0.054 0.000 1.003 291 K CB 0.380 32.912 32.500 0.053 0.000 0.793 291 K HN 0.383 nan 8.250 nan 0.000 0.494 292 F N 1.058 120.990 119.950 -0.031 0.000 2.574 292 F HA 0.292 4.819 4.527 -0.000 0.000 0.313 292 F C -0.720 175.074 175.800 -0.010 0.000 1.130 292 F CA -1.129 56.858 58.000 -0.021 0.000 0.936 292 F CB 1.271 40.254 39.000 -0.028 0.000 1.219 292 F HN -0.325 nan 8.300 nan 0.000 0.445 293 R N 4.094 124.433 120.500 -0.269 0.000 2.522 293 R HA 0.008 4.348 4.340 -0.000 0.000 0.284 293 R C 1.130 177.517 176.300 0.145 0.000 1.032 293 R CA 0.160 56.216 56.100 -0.075 0.000 1.049 293 R CB 0.594 30.798 30.300 -0.161 0.000 0.956 293 R HN 0.841 nan 8.270 nan 0.000 0.422 294 E N 2.056 122.348 120.200 0.154 0.000 2.051 294 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 294 E C 1.092 177.879 176.600 0.313 0.000 0.991 294 E CA 1.846 58.380 56.400 0.224 0.000 0.799 294 E CB 0.168 30.005 29.700 0.227 0.000 0.748 294 E HN 0.679 nan 8.360 nan 0.000 0.449 295 D N 0.397 120.939 120.400 0.237 0.000 2.264 295 D HA -0.189 4.451 4.640 -0.000 0.000 0.208 295 D C 1.926 178.351 176.300 0.208 0.000 0.966 295 D CA 0.518 54.660 54.000 0.235 0.000 0.864 295 D CB -0.295 40.592 40.800 0.145 0.000 0.933 295 D HN 0.241 nan 8.370 nan 0.000 0.499 296 L N -0.930 120.401 121.223 0.179 0.000 2.162 296 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 296 L C 2.195 179.244 176.870 0.299 0.000 1.086 296 L CA 0.836 55.787 54.840 0.184 0.000 0.778 296 L CB -0.807 41.282 42.059 0.051 0.000 0.928 296 L HN 0.035 nan 8.230 nan 0.000 0.446 297 Y N -0.551 119.900 120.300 0.251 0.000 2.145 297 Y HA -0.312 4.238 4.550 -0.000 0.000 0.286 297 Y C 2.052 177.912 175.900 -0.067 0.000 1.145 297 Y CA 2.064 60.212 58.100 0.080 0.000 1.148 297 Y CB -0.668 37.736 38.460 -0.094 0.000 0.981 297 Y HN 0.282 nan 8.280 nan 0.000 0.507 298 Y N -0.117 120.181 120.300 -0.003 0.000 2.497 298 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 298 Y C 2.441 178.287 175.900 -0.089 0.000 1.137 298 Y CA 1.101 59.126 58.100 -0.125 0.000 1.285 298 Y CB -0.143 38.340 38.460 0.039 0.000 0.991 298 Y HN 0.041 nan 8.280 nan 0.000 0.556 299 R N -0.556 120.001 120.500 0.096 0.000 2.127 299 R HA -0.006 4.334 4.340 -0.000 0.000 0.217 299 R C 1.869 178.192 176.300 0.038 0.000 1.074 299 R CA 0.866 57.015 56.100 0.081 0.000 0.991 299 R CB -0.099 30.266 30.300 0.108 0.000 0.895 299 R HN 0.333 nan 8.270 nan 0.000 0.450 300 L N -1.122 120.102 121.223 0.002 0.000 2.168 300 L HA 0.117 4.457 4.340 -0.000 0.000 0.203 300 L C 1.582 178.409 176.870 -0.071 0.000 1.078 300 L CA 0.637 55.481 54.840 0.007 0.000 0.780 300 L CB -0.090 42.005 42.059 0.060 0.000 0.939 300 L HN 0.219 nan 8.230 nan 0.000 0.451 301 G N -0.569 108.090 108.800 -0.235 0.000 3.709 301 G HA2 0.290 4.250 3.960 -0.000 0.000 0.272 301 G HA3 0.290 4.250 3.960 -0.000 0.000 0.272 301 G C 1.028 175.833 174.900 -0.158 0.000 1.259 301 G CA -0.244 44.696 45.100 -0.267 0.000 1.512 301 G HN -0.004 nan 8.290 nan 0.000 0.625 302 V N 0.809 120.685 119.914 -0.064 0.000 2.261 302 V HA -0.036 4.084 4.120 -0.000 0.000 0.246 302 V C 1.240 177.329 176.094 -0.008 0.000 1.047 302 V CA 1.055 63.346 62.300 -0.016 0.000 1.015 302 V CB -0.239 31.590 31.823 0.009 0.000 0.642 302 V HN 0.361 nan 8.190 nan 0.000 0.446 303 I N 0.814 121.380 120.570 -0.005 0.000 2.354 303 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 303 I C -0.198 175.919 176.117 -0.001 0.000 0.989 303 I CA -0.196 61.106 61.300 0.003 0.000 1.188 303 I CB 1.167 39.173 38.000 0.010 0.000 1.342 303 I HN 0.366 nan 8.210 nan 0.000 0.457 304 E N 6.893 127.097 120.200 0.007 0.000 2.155 304 E HA 0.503 4.853 4.350 -0.000 0.000 0.264 304 E C -0.876 175.739 176.600 0.023 0.000 0.886 304 E CA -0.446 55.963 56.400 0.015 0.000 0.752 304 E CB 2.392 32.108 29.700 0.026 0.000 1.133 304 E HN 0.421 nan 8.360 nan 0.000 0.414 305 I N 3.198 123.784 120.570 0.026 0.000 2.359 305 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 305 I C -0.122 176.015 176.117 0.034 0.000 1.018 305 I CA -0.332 60.985 61.300 0.028 0.000 1.173 305 I CB 0.936 38.951 38.000 0.025 0.000 1.326 305 I HN 0.320 nan 8.210 nan 0.000 0.462 306 E N 7.699 127.919 120.200 0.033 0.000 2.035 306 E HA 0.406 4.756 4.350 -0.000 0.000 0.271 306 E C -0.624 175.996 176.600 0.034 0.000 0.953 306 E CA -0.455 55.964 56.400 0.032 0.000 0.777 306 E CB 1.499 31.217 29.700 0.030 0.000 1.104 306 E HN 0.510 nan 8.360 nan 0.000 0.408 307 I N 5.054 125.646 120.570 0.036 0.000 2.396 307 I HA 0.171 4.340 4.170 -0.000 0.000 0.289 307 I C -2.033 174.104 176.117 0.034 0.000 1.056 307 I CA -2.018 59.305 61.300 0.038 0.000 1.365 307 I CB 0.326 38.348 38.000 0.038 0.000 1.407 307 I HN 0.181 nan 8.210 nan 0.000 0.509 308 P HA 0.284 nan 4.420 nan 0.000 0.276 308 P C -2.528 174.793 177.300 0.034 0.000 1.244 308 P CA -1.519 61.601 63.100 0.033 0.000 0.801 308 P CB -0.123 31.596 31.700 0.031 0.000 1.006 309 P HA 0.031 nan 4.420 nan 0.000 0.270 309 P C 0.814 178.142 177.300 0.048 0.000 1.223 309 P CA -0.244 62.889 63.100 0.055 0.000 0.785 309 P CB 0.344 32.085 31.700 0.069 0.000 0.923 310 L N 2.511 123.768 121.223 0.057 0.000 2.131 310 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 310 L C 2.309 179.229 176.870 0.082 0.000 1.092 310 L CA 1.721 56.586 54.840 0.042 0.000 0.759 310 L CB -0.979 41.086 42.059 0.011 0.000 0.903 310 L HN 0.365 nan 8.230 nan 0.000 0.435 311 R N -0.514 120.046 120.500 0.100 0.000 2.285 311 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 311 R C 0.766 177.094 176.300 0.046 0.000 1.068 311 R CA 1.440 57.586 56.100 0.077 0.000 1.004 311 R CB -0.433 29.870 30.300 0.004 0.000 0.873 311 R HN 0.483 nan 8.270 nan 0.000 0.467 312 E N 0.596 120.821 120.200 0.041 0.000 2.558 312 E HA 0.163 4.513 4.350 -0.000 0.000 0.205 312 E C -0.249 176.367 176.600 0.027 0.000 1.006 312 E CA -0.172 56.247 56.400 0.031 0.000 0.961 312 E CB 0.802 30.519 29.700 0.029 0.000 1.044 312 E HN 0.254 nan 8.360 nan 0.000 0.465 313 R N 0.526 121.042 120.500 0.027 0.000 2.688 313 R HA 0.196 4.536 4.340 -0.000 0.000 0.396 313 R C 0.858 177.165 176.300 0.012 0.000 1.081 313 R CA -0.148 55.961 56.100 0.015 0.000 1.093 313 R CB 0.377 30.678 30.300 0.001 0.000 1.338 313 R HN -0.078 nan 8.270 nan 0.000 0.613 314 K N 0.799 121.215 120.400 0.026 0.000 2.218 314 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 314 K C 0.726 177.334 176.600 0.012 0.000 1.046 314 K CA 1.515 57.821 56.287 0.033 0.000 0.933 314 K CB 0.216 32.740 32.500 0.040 0.000 0.728 314 K HN 0.237 nan 8.250 nan 0.000 0.454 315 E N 0.876 121.079 120.200 0.005 0.000 2.265 315 E HA -0.144 4.205 4.350 -0.000 0.000 0.196 315 E C 1.296 177.882 176.600 -0.024 0.000 0.996 315 E CA 0.953 57.351 56.400 -0.004 0.000 0.832 315 E CB -0.001 29.700 29.700 0.002 0.000 0.756 315 E HN 0.246 nan 8.360 nan 0.000 0.491 316 D N -0.243 120.134 120.400 -0.038 0.000 2.271 316 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 316 D C 1.831 178.068 176.300 -0.105 0.000 0.967 316 D CA 0.293 54.245 54.000 -0.081 0.000 0.867 316 D CB 0.108 40.850 40.800 -0.097 0.000 0.960 316 D HN 0.203 nan 8.370 nan 0.000 0.509 317 I N 1.190 121.713 120.570 -0.078 0.000 2.069 317 I HA -0.278 3.892 4.170 -0.000 0.000 0.237 317 I C 2.224 178.277 176.117 -0.107 0.000 1.053 317 I CA 0.869 62.108 61.300 -0.101 0.000 1.311 317 I CB -0.176 37.818 38.000 -0.009 0.000 1.030 317 I HN -0.019 nan 8.210 nan 0.000 0.398 318 I N 0.580 121.108 120.570 -0.070 0.000 2.179 318 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 318 I C -0.149 175.938 176.117 -0.050 0.000 1.088 318 I CA 1.850 63.109 61.300 -0.069 0.000 1.357 318 I CB -2.935 35.048 38.000 -0.028 0.000 1.051 318 I HN 0.150 nan 8.210 nan 0.000 0.409 319 P HA -0.107 nan 4.420 nan 0.000 0.217 319 P C 2.338 179.552 177.300 -0.142 0.000 1.150 319 P CA 1.238 64.293 63.100 -0.075 0.000 0.832 319 P CB 0.026 31.674 31.700 -0.086 0.000 0.787 320 L N -0.859 120.240 121.223 -0.207 0.000 1.994 320 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 320 L C 2.544 179.228 176.870 -0.310 0.000 1.071 320 L CA 1.695 56.317 54.840 -0.363 0.000 0.745 320 L CB -1.297 40.589 42.059 -0.288 0.000 0.892 320 L HN -0.063 nan 8.230 nan 0.000 0.431 321 A N 0.200 122.970 122.820 -0.083 0.000 1.917 321 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 321 A C 2.069 179.814 177.584 0.269 0.000 1.182 321 A CA 2.234 54.340 52.037 0.115 0.000 0.633 321 A CB -0.693 18.223 19.000 -0.140 0.000 0.819 321 A HN 0.471 nan 8.150 nan 0.000 0.448 322 N N -1.001 117.808 118.700 0.182 0.000 2.084 322 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 322 N C 1.738 177.268 175.510 0.033 0.000 1.030 322 N CA 1.483 54.645 53.050 0.187 0.000 0.849 322 N CB -0.766 37.792 38.487 0.119 0.000 1.012 322 N HN 0.763 nan 8.380 nan 0.000 0.423 323 H N -0.179 118.771 119.070 -0.200 0.000 2.319 323 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 323 H C 1.453 176.592 175.328 -0.314 0.000 1.097 323 H CA 1.591 57.440 56.048 -0.331 0.000 1.285 323 H CB -0.073 29.372 29.762 -0.529 0.000 1.368 323 H HN 0.110 nan 8.280 nan 0.000 0.495 324 F N 0.605 120.458 119.950 -0.161 0.000 2.163 324 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 324 F C 2.874 178.524 175.800 -0.250 0.000 1.094 324 F CA 0.533 58.332 58.000 -0.335 0.000 1.290 324 F CB -1.063 37.915 39.000 -0.038 0.000 1.017 324 F HN 0.119 nan 8.300 nan 0.000 0.483 325 L N 0.184 121.500 121.223 0.154 0.000 2.042 325 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 325 L C 2.560 179.392 176.870 -0.063 0.000 1.076 325 L CA 1.720 56.604 54.840 0.073 0.000 0.749 325 L CB -0.363 41.681 42.059 -0.025 0.000 0.893 325 L HN 0.121 nan 8.230 nan 0.000 0.432 326 K N 0.031 120.349 120.400 -0.137 0.000 2.025 326 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 326 K C 2.286 178.744 176.600 -0.236 0.000 1.049 326 K CA 1.853 58.033 56.287 -0.178 0.000 0.933 326 K CB -0.099 32.291 32.500 -0.184 0.000 0.714 326 K HN 0.230 nan 8.250 nan 0.000 0.438 327 K N -0.259 119.910 120.400 -0.387 0.000 2.009 327 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 327 K C 1.908 178.274 176.600 -0.389 0.000 1.049 327 K CA 1.818 57.816 56.287 -0.482 0.000 0.929 327 K CB -0.188 31.869 32.500 -0.739 0.000 0.714 327 K HN 0.039 nan 8.250 nan 0.000 0.440 328 F N 0.850 120.703 119.950 -0.162 0.000 2.206 328 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 328 F C 2.843 178.533 175.800 -0.183 0.000 1.090 328 F CA 0.917 58.781 58.000 -0.227 0.000 1.323 328 F CB -1.063 37.901 39.000 -0.060 0.000 1.028 328 F HN 0.088 nan 8.300 nan 0.000 0.492 329 S N -0.103 115.625 115.700 0.047 0.000 2.370 329 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 329 S C 2.382 176.959 174.600 -0.037 0.000 1.033 329 S CA 1.419 59.622 58.200 0.005 0.000 1.011 329 S CB -0.208 62.960 63.200 -0.053 0.000 0.852 329 S HN 0.345 nan 8.310 nan 0.000 0.457 330 R N 0.941 121.387 120.500 -0.089 0.000 2.070 330 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 330 R C 2.455 178.688 176.300 -0.111 0.000 1.138 330 R CA 1.911 57.952 56.100 -0.099 0.000 0.936 330 R CB -0.446 29.778 30.300 -0.125 0.000 0.839 330 R HN 0.356 nan 8.270 nan 0.000 0.429 331 K N -0.546 119.737 120.400 -0.195 0.000 2.074 331 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 331 K C 0.846 177.294 176.600 -0.252 0.000 1.048 331 K CA 1.725 57.834 56.287 -0.296 0.000 0.926 331 K CB -0.092 32.110 32.500 -0.496 0.000 0.713 331 K HN 0.288 nan 8.250 nan 0.000 0.444 332 Y N -0.231 120.087 120.300 0.031 0.000 2.571 332 Y HA 0.411 4.961 4.550 -0.000 0.000 0.275 332 Y C 0.217 176.113 175.900 -0.008 0.000 1.179 332 Y CA -0.450 57.653 58.100 0.004 0.000 1.242 332 Y CB 0.001 38.453 38.460 -0.014 0.000 1.126 332 Y HN 0.173 nan 8.280 nan 0.000 0.524 333 A N 0.565 123.435 122.820 0.083 0.000 2.466 333 A HA -0.220 4.100 4.320 -0.000 0.000 0.295 333 A C 0.212 177.820 177.584 0.039 0.000 1.465 333 A CA 0.713 52.774 52.037 0.040 0.000 0.744 333 A CB -1.601 17.421 19.000 0.036 0.000 1.098 333 A HN 0.249 nan 8.150 nan 0.000 0.402 334 K N -0.304 120.115 120.400 0.032 0.000 2.306 334 K HA 0.459 4.779 4.320 -0.000 0.000 0.236 334 K C 0.948 177.530 176.600 -0.029 0.000 1.013 334 K CA -0.038 56.256 56.287 0.013 0.000 0.857 334 K CB 1.217 33.738 32.500 0.034 0.000 1.214 334 K HN 0.661 nan 8.250 nan 0.000 0.449 335 E N -0.366 119.805 120.200 -0.048 0.000 2.451 335 E HA 0.106 4.456 4.350 -0.000 0.000 0.194 335 E C -0.152 176.359 176.600 -0.149 0.000 1.027 335 E CA -0.266 56.083 56.400 -0.084 0.000 0.914 335 E CB 0.207 29.867 29.700 -0.067 0.000 1.054 335 E HN 0.101 nan 8.360 nan 0.000 0.461 336 V N 1.296 121.121 119.914 -0.150 0.000 2.715 336 V HA 0.059 4.179 4.120 -0.000 0.000 0.299 336 V C 0.871 176.782 176.094 -0.305 0.000 1.054 336 V CA 0.101 62.257 62.300 -0.240 0.000 1.077 336 V CB 1.161 32.869 31.823 -0.191 0.000 0.972 336 V HN 0.293 nan 8.190 nan 0.000 0.484 337 E N 1.581 121.492 120.200 -0.481 0.000 2.444 337 E HA 0.403 4.753 4.350 -0.000 0.000 0.209 337 E C 0.675 177.039 176.600 -0.393 0.000 0.806 337 E CA 0.585 56.717 56.400 -0.447 0.000 1.240 337 E CB 1.521 30.861 29.700 -0.599 0.000 1.238 337 E HN 0.942 nan 8.360 nan 0.000 0.591 338 G N 0.082 108.587 108.800 -0.490 0.000 2.428 338 G HA2 0.429 4.389 3.960 -0.000 0.000 0.304 338 G HA3 0.429 4.389 3.960 -0.000 0.000 0.304 338 G C -1.821 172.973 174.900 -0.178 0.000 1.303 338 G CA -0.934 44.028 45.100 -0.230 0.000 0.825 338 G HN -0.018 nan 8.290 nan 0.000 0.484 339 F N 0.882 120.993 119.950 0.269 0.000 2.492 339 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 339 F C 1.286 177.206 175.800 0.200 0.000 1.079 339 F CA -0.360 57.776 58.000 0.226 0.000 0.967 339 F CB 2.196 41.282 39.000 0.143 0.000 1.169 339 F HN 0.608 nan 8.300 nan 0.000 0.472 340 T N -1.536 113.206 114.554 0.312 0.000 2.734 340 T HA 0.091 4.441 4.350 -0.000 0.000 0.314 340 T C 1.137 175.918 174.700 0.135 0.000 1.057 340 T CA -0.529 61.651 62.100 0.133 0.000 1.047 340 T CB 0.857 69.772 68.868 0.079 0.000 0.991 340 T HN 0.617 nan 8.240 nan 0.000 0.540 341 K N 0.329 120.766 120.400 0.062 0.000 2.148 341 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 341 K C 2.613 179.245 176.600 0.053 0.000 1.050 341 K CA 1.456 57.775 56.287 0.053 0.000 0.942 341 K CB -0.862 31.652 32.500 0.023 0.000 0.724 341 K HN 0.626 nan 8.250 nan 0.000 0.446 342 S N -0.582 115.149 115.700 0.052 0.000 2.368 342 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 342 S C 1.884 176.519 174.600 0.059 0.000 1.029 342 S CA 1.197 59.425 58.200 0.046 0.000 0.988 342 S CB -0.360 62.866 63.200 0.042 0.000 0.838 342 S HN 0.435 nan 8.310 nan 0.000 0.462 343 A N 0.834 123.712 122.820 0.097 0.000 1.902 343 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 343 A C 2.077 179.682 177.584 0.036 0.000 1.181 343 A CA 1.561 53.664 52.037 0.110 0.000 0.623 343 A CB -0.728 18.421 19.000 0.249 0.000 0.818 343 A HN 0.674 nan 8.150 nan 0.000 0.443 344 Q N -0.538 119.284 119.800 0.036 0.000 2.124 344 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 344 Q C 1.961 177.962 176.000 0.002 0.000 0.977 344 Q CA 1.620 57.409 55.803 -0.024 0.000 0.850 344 Q CB -0.192 28.557 28.738 0.018 0.000 0.901 344 Q HN 0.769 nan 8.270 nan 0.000 0.429 345 E N 0.344 120.557 120.200 0.022 0.000 2.077 345 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 345 E C 1.912 178.527 176.600 0.025 0.000 0.989 345 E CA 0.783 57.197 56.400 0.023 0.000 0.800 345 E CB -0.063 29.650 29.700 0.022 0.000 0.746 345 E HN 0.150 nan 8.360 nan 0.000 0.452 346 L N 1.121 122.356 121.223 0.020 0.000 1.989 346 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 346 L C 2.052 178.941 176.870 0.031 0.000 1.071 346 L CA 1.607 56.453 54.840 0.010 0.000 0.749 346 L CB -0.622 41.434 42.059 -0.004 0.000 0.890 346 L HN 0.156 nan 8.230 nan 0.000 0.431 347 L N -1.240 120.020 121.223 0.061 0.000 2.081 347 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 347 L C 2.468 179.521 176.870 0.304 0.000 1.080 347 L CA 1.294 56.266 54.840 0.220 0.000 0.754 347 L CB -0.575 41.530 42.059 0.078 0.000 0.893 347 L HN 0.324 nan 8.230 nan 0.000 0.433 348 L N -0.883 120.430 121.223 0.149 0.000 2.341 348 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 348 L C 2.525 179.457 176.870 0.102 0.000 1.115 348 L CA 0.986 55.909 54.840 0.139 0.000 0.820 348 L CB -0.188 41.912 42.059 0.070 0.000 0.944 348 L HN 0.342 nan 8.230 nan 0.000 0.452 349 S N -2.143 113.591 115.700 0.056 0.000 2.502 349 S HA -0.030 4.440 4.470 -0.000 0.000 0.215 349 S C 0.587 175.142 174.600 -0.075 0.000 1.009 349 S CA -0.351 57.847 58.200 -0.003 0.000 0.908 349 S CB -0.260 62.939 63.200 -0.002 0.000 0.801 349 S HN 0.237 nan 8.310 nan 0.000 0.505 350 Y N 4.326 124.446 120.300 -0.301 0.000 2.425 350 Y HA 0.340 4.890 4.550 -0.000 0.000 0.331 350 Y C -1.983 173.498 175.900 -0.698 0.000 1.157 350 Y CA -1.918 55.826 58.100 -0.594 0.000 1.372 350 Y CB 0.828 38.713 38.460 -0.957 0.000 1.253 350 Y HN 0.040 nan 8.280 nan 0.000 0.536 351 P HA -0.124 nan 4.420 nan 0.000 0.221 351 P C -0.850 175.987 177.300 -0.772 0.000 1.150 351 P CA 1.438 63.951 63.100 -0.977 0.000 0.800 351 P CB -0.047 30.779 31.700 -1.457 0.000 0.787 352 W N -3.288 117.553 121.300 -0.765 0.000 5.822 352 W HA -0.201 4.459 4.660 -0.000 0.000 0.422 352 W C 0.353 176.751 176.519 -0.200 0.000 1.673 352 W CA -0.493 56.712 57.345 -0.232 0.000 0.989 352 W CB -3.086 26.358 29.460 -0.026 0.000 2.899 352 W HN 0.164 nan 8.180 nan 0.000 1.375 353 Y N -0.233 120.105 120.300 0.064 0.000 2.421 353 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 353 Y C 2.304 178.270 175.900 0.110 0.000 1.136 353 Y CA 0.880 59.009 58.100 0.048 0.000 1.255 353 Y CB -0.119 38.330 38.460 -0.019 0.000 0.991 353 Y HN 0.350 nan 8.280 nan 0.000 0.552 354 G N -0.903 108.087 108.800 0.316 0.000 3.189 354 G HA2 0.048 4.008 3.960 -0.000 0.000 0.225 354 G HA3 0.048 4.008 3.960 -0.000 0.000 0.225 354 G C 0.187 175.209 174.900 0.203 0.000 1.159 354 G CA -0.075 45.167 45.100 0.237 0.000 0.763 354 G HN 0.281 nan 8.290 nan 0.000 0.549 355 N N -0.521 118.319 118.700 0.235 0.000 1.189 355 N HA -0.262 4.478 4.740 -0.000 0.000 0.105 355 N C 1.572 177.096 175.510 0.024 0.000 0.794 355 N CA 1.548 54.680 53.050 0.137 0.000 0.837 355 N CB -1.047 37.497 38.487 0.094 0.000 0.971 355 N HN -0.046 nan 8.380 nan 0.000 0.657 356 V N 1.749 121.656 119.914 -0.013 0.000 2.469 356 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 356 V C 2.715 178.799 176.094 -0.017 0.000 1.064 356 V CA 2.574 64.857 62.300 -0.028 0.000 1.066 356 V CB -0.627 31.208 31.823 0.021 0.000 0.667 356 V HN 0.506 nan 8.190 nan 0.000 0.461 357 R N 0.206 120.713 120.500 0.011 0.000 2.075 357 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 357 R C 2.388 178.692 176.300 0.007 0.000 1.126 357 R CA 1.892 57.992 56.100 -0.001 0.000 0.963 357 R CB -0.249 30.071 30.300 0.034 0.000 0.858 357 R HN 0.646 nan 8.270 nan 0.000 0.435 358 E N 0.276 120.535 120.200 0.098 0.000 2.077 358 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 358 E C 1.976 178.666 176.600 0.150 0.000 0.989 358 E CA 1.192 57.721 56.400 0.215 0.000 0.800 358 E CB -0.058 29.909 29.700 0.445 0.000 0.746 358 E HN 0.261 nan 8.360 nan 0.000 0.452 359 L N 1.832 122.956 121.223 -0.166 0.000 1.989 359 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 359 L C 2.334 179.090 176.870 -0.190 0.000 1.071 359 L CA 2.230 56.753 54.840 -0.528 0.000 0.749 359 L CB -0.687 40.913 42.059 -0.765 0.000 0.890 359 L HN -0.002 nan 8.230 nan 0.000 0.431 360 K N -0.750 119.451 120.400 -0.331 0.000 2.113 360 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 360 K C 1.899 178.354 176.600 -0.242 0.000 1.047 360 K CA 1.829 57.696 56.287 -0.700 0.000 0.928 360 K CB -0.130 31.780 32.500 -0.984 0.000 0.716 360 K HN 0.437 nan 8.250 nan 0.000 0.446 361 N N 0.309 118.932 118.700 -0.129 0.000 2.106 361 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 361 N C 1.800 177.280 175.510 -0.051 0.000 1.029 361 N CA 1.361 54.361 53.050 -0.083 0.000 0.848 361 N CB -0.445 38.036 38.487 -0.010 0.000 1.007 361 N HN 0.008 nan 8.380 nan 0.000 0.423 362 V N 1.695 121.640 119.914 0.052 0.000 2.343 362 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 362 V C 2.156 178.305 176.094 0.091 0.000 1.051 362 V CA 1.069 63.431 62.300 0.102 0.000 1.036 362 V CB -0.366 31.604 31.823 0.245 0.000 0.654 362 V HN 0.189 nan 8.190 nan 0.000 0.451 363 I N -0.000 120.649 120.570 0.133 0.000 2.202 363 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 363 I C 2.497 178.672 176.117 0.097 0.000 1.091 363 I CA 1.432 62.877 61.300 0.242 0.000 1.368 363 I CB -1.288 36.976 38.000 0.441 0.000 1.058 363 I HN 0.456 nan 8.210 nan 0.000 0.410 364 E N 0.950 121.068 120.200 -0.137 0.000 2.130 364 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 364 E C 2.380 178.706 176.600 -0.458 0.000 0.998 364 E CA 1.327 57.340 56.400 -0.645 0.000 0.806 364 E CB 0.097 29.147 29.700 -1.084 0.000 0.738 364 E HN 0.400 nan 8.360 nan 0.000 0.459 365 R N -0.127 120.152 120.500 -0.368 0.000 2.066 365 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 365 R C 2.487 178.486 176.300 -0.502 0.000 1.131 365 R CA 1.121 56.881 56.100 -0.567 0.000 0.955 365 R CB -0.382 29.767 30.300 -0.251 0.000 0.851 365 R HN 0.151 nan 8.270 nan 0.000 0.432 366 A N 0.829 123.566 122.820 -0.140 0.000 1.908 366 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 366 A C 2.394 179.954 177.584 -0.039 0.000 1.181 366 A CA 1.615 53.654 52.037 0.004 0.000 0.627 366 A CB -0.652 18.430 19.000 0.138 0.000 0.818 366 A HN 0.128 nan 8.150 nan 0.000 0.445 367 V N -0.059 119.821 119.914 -0.056 0.000 2.295 367 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 367 V C 2.566 178.607 176.094 -0.088 0.000 1.049 367 V CA 2.006 64.291 62.300 -0.024 0.000 1.024 367 V CB -0.764 31.116 31.823 0.095 0.000 0.648 367 V HN 0.575 nan 8.190 nan 0.000 0.447 368 L N -1.173 119.880 121.223 -0.283 0.000 2.131 368 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 368 L C 2.066 178.859 176.870 -0.129 0.000 1.092 368 L CA 1.455 56.075 54.840 -0.367 0.000 0.759 368 L CB -0.431 41.215 42.059 -0.689 0.000 0.903 368 L HN 0.302 nan 8.230 nan 0.000 0.435 369 F N -0.886 119.031 119.950 -0.055 0.000 2.727 369 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 369 F C 1.621 177.410 175.800 -0.018 0.000 1.097 369 F CA -0.939 57.038 58.000 -0.039 0.000 1.330 369 F CB -1.065 37.917 39.000 -0.031 0.000 1.084 369 F HN -0.053 nan 8.300 nan 0.000 0.578 370 S N 0.004 115.777 115.700 0.122 0.000 2.585 370 S HA 0.237 4.707 4.470 -0.000 0.000 0.273 370 S C 0.885 175.518 174.600 0.055 0.000 1.339 370 S CA -0.415 57.830 58.200 0.075 0.000 1.028 370 S CB 1.816 65.030 63.200 0.023 0.000 0.906 370 S HN 0.177 nan 8.310 nan 0.000 0.528 371 E N 1.983 122.211 120.200 0.046 0.000 2.378 371 E HA 0.223 4.573 4.350 -0.000 0.000 0.200 371 E C 1.472 178.086 176.600 0.023 0.000 0.882 371 E CA 0.716 57.137 56.400 0.034 0.000 1.061 371 E CB -1.042 28.681 29.700 0.038 0.000 1.049 371 E HN 0.761 nan 8.360 nan 0.000 0.494 372 G N 1.432 110.253 108.800 0.035 0.000 2.393 372 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.268 372 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.268 372 G C 0.775 175.667 174.900 -0.014 0.000 1.472 372 G CA -0.025 45.101 45.100 0.043 0.000 1.059 372 G HN 0.023 nan 8.290 nan 0.000 0.555 373 K N -1.262 119.125 120.400 -0.022 0.000 2.360 373 K HA 0.245 4.565 4.320 -0.000 0.000 0.196 373 K C -0.622 175.616 176.600 -0.603 0.000 1.049 373 K CA 0.100 56.219 56.287 -0.281 0.000 1.049 373 K CB 0.452 32.781 32.500 -0.285 0.000 0.881 373 K HN 0.270 nan 8.250 nan 0.000 0.542 374 F N 0.361 120.285 119.950 -0.043 0.000 2.576 374 F HA 0.426 4.953 4.527 -0.000 0.000 0.313 374 F C -0.079 175.697 175.800 -0.040 0.000 1.078 374 F CA -1.072 56.892 58.000 -0.059 0.000 0.921 374 F CB 1.360 40.349 39.000 -0.019 0.000 1.232 374 F HN -0.290 nan 8.300 nan 0.000 0.459 375 I N 2.275 122.910 120.570 0.108 0.000 2.325 375 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 375 I C -0.396 175.857 176.117 0.227 0.000 1.019 375 I CA -0.175 61.205 61.300 0.133 0.000 1.302 375 I CB 0.796 38.850 38.000 0.090 0.000 1.401 375 I HN 0.510 nan 8.210 nan 0.000 0.485 376 D N 4.237 124.742 120.400 0.175 0.000 2.387 376 D HA 0.209 4.849 4.640 -0.000 0.000 0.255 376 D C 1.171 177.552 176.300 0.135 0.000 1.081 376 D CA -0.497 53.591 54.000 0.146 0.000 0.994 376 D CB 1.277 42.137 40.800 0.100 0.000 1.127 376 D HN 0.367 nan 8.370 nan 0.000 0.513 377 R N 0.587 121.148 120.500 0.102 0.000 2.139 377 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 377 R C 1.784 178.121 176.300 0.062 0.000 1.145 377 R CA 1.950 58.096 56.100 0.077 0.000 0.976 377 R CB -0.594 29.736 30.300 0.051 0.000 0.866 377 R HN 0.551 nan 8.270 nan 0.000 0.449 378 G N 0.454 109.289 108.800 0.059 0.000 2.418 378 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 378 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 378 G C 1.046 175.979 174.900 0.056 0.000 1.158 378 G CA 0.809 45.937 45.100 0.046 0.000 0.771 378 G HN 0.467 nan 8.290 nan 0.000 0.545 379 E N -0.091 120.157 120.200 0.080 0.000 2.204 379 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 379 E C 2.456 179.119 176.600 0.105 0.000 0.989 379 E CA 0.279 56.739 56.400 0.099 0.000 0.824 379 E CB -0.074 29.699 29.700 0.121 0.000 0.756 379 E HN 0.385 nan 8.360 nan 0.000 0.477 380 L N 0.080 121.361 121.223 0.096 0.000 2.102 380 L HA -0.072 4.268 4.340 -0.000 0.000 0.202 380 L C 2.628 179.499 176.870 0.002 0.000 1.076 380 L CA 0.569 55.450 54.840 0.068 0.000 0.761 380 L CB -0.325 41.777 42.059 0.072 0.000 0.921 380 L HN 0.108 nan 8.230 nan 0.000 0.444 381 S N -0.034 115.666 115.700 0.000 0.000 2.402 381 S HA -0.237 4.233 4.470 -0.000 0.000 0.233 381 S C 2.007 176.596 174.600 -0.019 0.000 1.030 381 S CA 1.685 59.870 58.200 -0.024 0.000 1.003 381 S CB -0.348 62.850 63.200 -0.004 0.000 0.813 381 S HN 0.682 nan 8.310 nan 0.000 0.477 382 C N 0.120 119.423 119.300 0.006 0.000 2.626 382 C HA 0.468 4.928 4.460 -0.000 0.000 0.266 382 C C 1.716 176.719 174.990 0.021 0.000 1.317 382 C CA -0.517 58.507 59.018 0.010 0.000 1.716 382 C CB -1.643 26.104 27.740 0.012 0.000 1.819 382 C HN 0.537 nan 8.230 nan 0.000 0.578 383 L N 0.957 122.190 121.223 0.016 0.000 2.638 383 L HA 0.268 4.608 4.340 -0.000 0.000 0.232 383 L C 1.045 177.890 176.870 -0.042 0.000 1.099 383 L CA 0.182 55.040 54.840 0.030 0.000 0.883 383 L CB 0.205 42.306 42.059 0.069 0.000 1.136 383 L HN 0.442 nan 8.230 nan 0.000 0.492 384 V N 0.000 119.839 119.914 -0.125 0.000 2.409 384 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 384 V CA 0.000 62.145 62.300 -0.258 0.000 1.235 384 V CB 0.000 31.361 31.823 -0.770 0.000 1.184 384 V HN 0.000 nan 8.190 nan 0.000 0.556