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 1nwg_1_B DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KCRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.863 176.870 -0.011 0.000 1.165 131 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 131 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 132 T N 0.157 114.706 114.554 -0.008 0.000 2.918 132 T HA 0.841 5.182 4.350 -0.015 0.000 0.286 132 T C 0.379 175.073 174.700 -0.008 0.000 1.026 132 T CA 0.077 62.172 62.100 -0.008 0.000 1.031 132 T CB 2.286 71.151 68.868 -0.004 0.000 1.046 132 T HN 0.499 nan 8.240 nan 0.000 0.479 133 A N 1.186 123.998 122.820 -0.013 0.000 2.561 133 A HA 0.357 4.668 4.320 -0.015 0.000 0.234 133 A C 0.871 178.451 177.584 -0.007 0.000 1.055 133 A CA -0.608 51.418 52.037 -0.019 0.000 0.756 133 A CB -0.838 18.145 19.000 -0.028 0.000 0.986 133 A HN 1.071 nan 8.150 nan 0.000 0.505 134 c N 4.481 123.079 118.600 -0.003 0.000 2.657 134 c HA 0.354 4.916 4.570 -0.015 0.000 0.420 134 c C -1.036 173.065 174.090 0.019 0.000 1.323 134 c CA -0.528 55.812 56.329 0.019 0.000 1.894 134 c CB -0.589 41.947 42.510 0.043 0.000 2.681 134 c HN 0.800 nan 8.230 nan 0.000 0.613 135 P HA 0.064 nan 4.420 nan 0.000 0.272 135 P C 0.805 178.133 177.300 0.047 0.000 1.240 135 P CA 0.113 63.232 63.100 0.031 0.000 0.791 135 P CB 0.567 32.285 31.700 0.031 0.000 0.978 136 E N 0.468 120.696 120.200 0.048 0.000 2.065 136 E HA -0.197 4.144 4.350 -0.015 0.000 0.201 136 E C 0.461 177.107 176.600 0.078 0.000 1.016 136 E CA 1.523 57.962 56.400 0.065 0.000 0.818 136 E CB 0.133 29.869 29.700 0.060 0.000 0.749 136 E HN 0.588 nan 8.360 nan 0.000 0.453 137 E N 0.211 120.451 120.200 0.067 0.000 2.171 137 E HA 0.191 4.532 4.350 -0.015 0.000 0.271 137 E C -1.044 175.581 176.600 0.042 0.000 0.916 137 E CA -0.252 56.187 56.400 0.065 0.000 0.774 137 E CB 1.467 31.218 29.700 0.086 0.000 1.128 137 E HN -0.081 nan 8.360 nan 0.000 0.403 138 S N 4.241 119.952 115.700 0.019 0.000 2.549 138 S HA 0.168 4.630 4.470 -0.015 0.000 0.283 138 S C -1.512 173.084 174.600 -0.007 0.000 1.320 138 S CA -1.129 57.074 58.200 0.005 0.000 1.058 138 S CB 0.820 64.010 63.200 -0.017 0.000 0.882 138 S HN 0.511 nan 8.310 nan 0.000 0.498 139 P HA 0.123 nan 4.420 nan 0.000 0.249 139 P C 0.784 178.078 177.300 -0.010 0.000 1.229 139 P CA 0.292 63.395 63.100 0.005 0.000 0.788 139 P CB 0.050 31.759 31.700 0.014 0.000 1.072 140 L N -1.491 119.717 121.223 -0.025 0.000 2.477 140 L HA 0.100 4.432 4.340 -0.015 0.000 0.220 140 L C 0.820 177.649 176.870 -0.070 0.000 1.106 140 L CA -0.292 54.525 54.840 -0.038 0.000 0.851 140 L CB -0.527 41.513 42.059 -0.032 0.000 0.994 140 L HN -0.081 nan 8.230 nan 0.000 0.462 141 L N 0.751 121.907 121.223 -0.111 0.000 2.543 141 L HA -0.077 4.254 4.340 -0.015 0.000 0.285 141 L C 1.243 178.050 176.870 -0.105 0.000 1.236 141 L CA 0.726 55.452 54.840 -0.189 0.000 0.871 141 L CB 0.828 42.635 42.059 -0.419 0.000 1.121 141 L HN -0.020 nan 8.230 nan 0.000 0.501 142 V N -0.050 119.810 119.914 -0.090 0.000 3.379 142 V HA 0.723 4.834 4.120 -0.015 0.000 0.249 142 V C 1.029 177.143 176.094 0.033 0.000 1.184 142 V CA 0.756 63.041 62.300 -0.025 0.000 1.106 142 V CB -0.031 31.768 31.823 -0.040 0.000 0.826 142 V HN 1.112 nan 8.190 nan 0.000 0.465 143 G N 1.350 110.186 108.800 0.061 0.000 2.594 143 G HA2 -0.103 3.848 3.960 -0.015 0.000 0.217 143 G HA3 -0.103 3.848 3.960 -0.015 0.000 0.217 143 G C -2.789 172.139 174.900 0.047 0.000 1.163 143 G CA -0.182 45.016 45.100 0.163 0.000 1.074 143 G HN 0.616 nan 8.290 nan 0.000 0.589 144 P HA 0.484 nan 4.420 nan 0.000 0.276 144 P C -0.558 176.706 177.300 -0.060 0.000 1.230 144 P CA 0.282 63.353 63.100 -0.048 0.000 0.776 144 P CB 0.855 32.514 31.700 -0.068 0.000 0.888 145 M N 2.292 121.841 119.600 -0.085 0.000 2.535 145 M HA 0.370 4.841 4.480 -0.015 0.000 0.314 145 M C -0.327 175.910 176.300 -0.104 0.000 1.153 145 M CA -1.191 54.058 55.300 -0.084 0.000 0.924 145 M CB 1.606 34.151 32.600 -0.092 0.000 1.710 145 M HN 0.071 nan 8.290 nan 0.000 0.451 146 L N 3.458 124.635 121.223 -0.076 0.000 2.331 146 L HA 0.379 4.711 4.340 -0.015 0.000 0.278 146 L C -0.560 176.231 176.870 -0.132 0.000 1.106 146 L CA 0.288 55.073 54.840 -0.091 0.000 0.824 146 L CB 0.123 42.152 42.059 -0.049 0.000 1.142 146 L HN 0.447 nan 8.230 nan 0.000 0.443 147 I N 3.585 124.003 120.570 -0.255 0.000 2.439 147 I HA 0.407 4.569 4.170 -0.015 0.000 0.285 147 I C -0.233 175.524 176.117 -0.601 0.000 1.021 147 I CA -0.414 60.580 61.300 -0.509 0.000 1.091 147 I CB 1.560 39.174 38.000 -0.644 0.000 1.242 147 I HN 0.772 nan 8.210 nan 0.000 0.439 148 E N 5.070 124.921 120.200 -0.582 0.000 2.356 148 E HA 0.533 4.875 4.350 -0.015 0.000 0.275 148 E C -1.422 174.719 176.600 -0.765 0.000 0.904 148 E CA -0.677 55.328 56.400 -0.659 0.000 0.757 148 E CB 1.979 31.536 29.700 -0.238 0.000 1.232 148 E HN 0.351 nan 8.360 nan 0.000 0.442 149 F N 1.081 120.887 119.950 -0.239 0.000 2.855 149 F HA 0.245 4.763 4.527 -0.015 0.000 0.317 149 F C 1.117 176.843 175.800 -0.123 0.000 1.169 149 F CA -0.548 57.142 58.000 -0.517 0.000 1.299 149 F CB 0.036 38.669 39.000 -0.611 0.000 0.962 149 F HN 0.527 nan 8.300 nan 0.000 0.506 150 N N 0.418 119.152 118.700 0.056 0.000 2.387 150 N HA 0.105 4.837 4.740 -0.015 0.000 0.176 150 N C 0.618 176.202 175.510 0.124 0.000 1.022 150 N CA 0.124 53.227 53.050 0.088 0.000 0.883 150 N CB 0.483 38.987 38.487 0.029 0.000 1.019 150 N HN 0.209 nan 8.380 nan 0.000 0.435 151 I N 1.910 122.557 120.570 0.129 0.000 2.532 151 I HA 0.277 4.438 4.170 -0.015 0.000 0.292 151 I C -2.259 173.949 176.117 0.152 0.000 1.014 151 I CA -2.119 59.240 61.300 0.099 0.000 1.340 151 I CB 1.217 39.236 38.000 0.032 0.000 1.422 151 I HN -0.088 nan 8.210 nan 0.000 0.528 152 P HA 0.258 nan 4.420 nan 0.000 0.282 152 P C -0.945 176.263 177.300 -0.153 0.000 1.249 152 P CA -0.326 62.760 63.100 -0.024 0.000 0.806 152 P CB 1.098 32.784 31.700 -0.023 0.000 0.984 153 V N 2.249 122.002 119.914 -0.269 0.000 2.612 153 V HA 0.362 4.473 4.120 -0.015 0.000 0.301 153 V C -0.010 175.968 176.094 -0.193 0.000 1.046 153 V CA -0.133 61.970 62.300 -0.328 0.000 0.946 153 V CB 1.744 33.308 31.823 -0.431 0.000 1.003 153 V HN 0.574 nan 8.190 nan 0.000 0.459 154 D N 3.032 123.345 120.400 -0.146 0.000 2.389 154 D HA 0.258 4.890 4.640 -0.015 0.000 0.256 154 D C 0.616 176.896 176.300 -0.035 0.000 1.239 154 D CA -0.441 53.515 54.000 -0.074 0.000 0.925 154 D CB 1.680 42.447 40.800 -0.056 0.000 1.145 154 D HN 0.278 nan 8.370 nan 0.000 0.542 155 L N 3.169 124.382 121.223 -0.017 0.000 2.137 155 L HA -0.197 4.134 4.340 -0.015 0.000 0.213 155 L C 2.472 179.357 176.870 0.025 0.000 1.085 155 L CA 1.202 56.056 54.840 0.025 0.000 0.760 155 L CB -0.313 41.769 42.059 0.038 0.000 0.893 155 L HN 0.292 nan 8.230 nan 0.000 0.434 156 K N -0.590 119.816 120.400 0.011 0.000 2.097 156 K HA -0.082 4.229 4.320 -0.015 0.000 0.206 156 K C 2.034 178.640 176.600 0.010 0.000 1.049 156 K CA 1.052 57.345 56.287 0.010 0.000 0.933 156 K CB -0.394 32.110 32.500 0.005 0.000 0.717 156 K HN 0.184 nan 8.250 nan 0.000 0.442 157 L N 0.535 121.763 121.223 0.008 0.000 1.988 157 L HA -0.141 4.191 4.340 -0.015 0.000 0.207 157 L C 2.460 179.351 176.870 0.035 0.000 1.071 157 L CA 1.176 56.025 54.840 0.015 0.000 0.744 157 L CB -1.288 40.775 42.059 0.007 0.000 0.893 157 L HN -0.100 nan 8.230 nan 0.000 0.433 158 V N 0.301 120.251 119.914 0.060 0.000 2.278 158 V HA -0.335 3.776 4.120 -0.015 0.000 0.251 158 V C 2.505 178.612 176.094 0.022 0.000 1.062 158 V CA 1.909 64.260 62.300 0.086 0.000 1.038 158 V CB -0.628 31.270 31.823 0.126 0.000 0.646 158 V HN 0.499 nan 8.190 nan 0.000 0.447 159 E N -0.540 119.667 120.200 0.012 0.000 2.077 159 E HA -0.289 4.052 4.350 -0.015 0.000 0.193 159 E C 2.289 178.877 176.600 -0.020 0.000 0.989 159 E CA 1.367 57.758 56.400 -0.016 0.000 0.800 159 E CB -0.182 29.517 29.700 -0.002 0.000 0.746 159 E HN 0.666 nan 8.360 nan 0.000 0.452 160 Q N 0.941 120.738 119.800 -0.005 0.000 2.020 160 Q HA -0.226 4.105 4.340 -0.015 0.000 0.202 160 Q C 2.173 178.167 176.000 -0.010 0.000 0.982 160 Q CA 1.472 57.271 55.803 -0.006 0.000 0.838 160 Q CB 0.051 28.790 28.738 0.001 0.000 0.899 160 Q HN 0.322 nan 8.270 nan 0.000 0.423 161 Q N -0.085 119.712 119.800 -0.005 0.000 2.234 161 Q HA -0.076 4.255 4.340 -0.015 0.000 0.206 161 Q C 0.151 176.130 176.000 -0.037 0.000 0.980 161 Q CA 0.757 56.551 55.803 -0.014 0.000 0.869 161 Q CB 0.132 28.869 28.738 -0.003 0.000 0.912 161 Q HN 0.317 nan 8.270 nan 0.000 0.436 162 N N 0.785 119.455 118.700 -0.049 0.000 2.914 162 N HA 0.114 4.845 4.740 -0.015 0.000 0.304 162 N C -2.140 173.334 175.510 -0.060 0.000 1.727 162 N CA -0.812 52.193 53.050 -0.076 0.000 0.986 162 N CB 1.023 39.430 38.487 -0.133 0.000 1.297 162 N HN 0.171 nan 8.380 nan 0.000 0.490 163 P HA -0.129 nan 4.420 nan 0.000 0.223 163 P C 1.089 178.394 177.300 0.009 0.000 1.144 163 P CA 1.001 64.093 63.100 -0.012 0.000 0.783 163 P CB 0.610 32.308 31.700 -0.004 0.000 0.771 164 K N -0.200 120.223 120.400 0.039 0.000 2.418 164 K HA 0.099 4.410 4.320 -0.015 0.000 0.195 164 K C 0.409 177.102 176.600 0.155 0.000 1.035 164 K CA 0.064 56.430 56.287 0.132 0.000 1.003 164 K CB -0.468 32.209 32.500 0.295 0.000 0.793 164 K HN -0.053 nan 8.250 nan 0.000 0.494 165 V N 2.838 122.777 119.914 0.042 0.000 2.508 165 V HA 0.066 4.177 4.120 -0.015 0.000 0.281 165 V C 0.270 176.345 176.094 -0.033 0.000 1.041 165 V CA -0.123 62.171 62.300 -0.010 0.000 1.016 165 V CB 0.939 32.647 31.823 -0.192 0.000 0.984 165 V HN 0.163 nan 8.190 nan 0.000 0.478 166 K N 4.079 124.455 120.400 -0.040 0.000 2.095 166 K HA 0.495 4.806 4.320 -0.015 0.000 0.252 166 K C -0.151 176.411 176.600 -0.063 0.000 0.977 166 K CA -0.930 55.322 56.287 -0.058 0.000 0.900 166 K CB 1.520 33.972 32.500 -0.080 0.000 1.060 166 K HN 0.480 nan 8.250 nan 0.000 0.449 167 L N 1.452 122.637 121.223 -0.062 0.000 2.693 167 L HA -0.224 4.107 4.340 -0.015 0.000 0.292 167 L C 0.992 177.816 176.870 -0.076 0.000 1.243 167 L CA 1.730 56.531 54.840 -0.065 0.000 0.903 167 L CB -0.207 41.810 42.059 -0.070 0.000 1.160 167 L HN 1.124 nan 8.230 nan 0.000 0.496 168 G N 2.327 111.083 108.800 -0.074 0.000 2.194 168 G HA2 -0.171 3.781 3.960 -0.015 0.000 0.236 168 G HA3 -0.171 3.781 3.960 -0.015 0.000 0.236 168 G C 0.776 175.636 174.900 -0.067 0.000 0.987 168 G CA -0.024 45.019 45.100 -0.094 0.000 0.635 168 G HN 1.829 nan 8.290 nan 0.000 0.520 169 G N -0.611 108.193 108.800 0.006 0.000 2.341 169 G HA2 -0.047 3.905 3.960 -0.015 0.000 0.278 169 G HA3 -0.047 3.905 3.960 -0.015 0.000 0.278 169 G C -0.028 174.887 174.900 0.025 0.000 1.111 169 G CA 0.794 45.975 45.100 0.136 0.000 0.982 169 G HN 0.832 nan 8.290 nan 0.000 0.502 170 R N -0.930 119.517 120.500 -0.088 0.000 2.778 170 R HA 0.790 5.121 4.340 -0.015 0.000 0.277 170 R C -1.064 175.108 176.300 -0.213 0.000 0.977 170 R CA -0.906 55.066 56.100 -0.212 0.000 0.950 170 R CB 2.128 32.308 30.300 -0.199 0.000 1.165 170 R HN 0.552 nan 8.270 nan 0.000 0.474 171 Y N -0.677 119.314 120.300 -0.514 0.000 2.521 171 Y HA 0.326 4.867 4.550 -0.015 0.000 0.332 171 Y C -1.549 174.208 175.900 -0.239 0.000 1.121 171 Y CA -0.284 57.601 58.100 -0.358 0.000 1.037 171 Y CB 2.290 40.532 38.460 -0.363 0.000 1.330 171 Y HN 0.498 nan 8.280 nan 0.000 0.452 172 T N 7.528 121.560 114.554 -0.869 0.000 2.949 172 T HA 0.352 4.694 4.350 -0.015 0.000 0.300 172 T C -2.971 171.251 174.700 -0.796 0.000 0.988 172 T CA -1.349 60.401 62.100 -0.583 0.000 0.993 172 T CB 1.575 70.255 68.868 -0.314 0.000 0.984 172 T HN 0.354 nan 8.240 nan 0.000 0.442 173 P HA 0.059 nan 4.420 nan 0.000 0.260 173 P C 0.910 178.100 177.300 -0.183 0.000 1.172 173 P CA 0.125 63.077 63.100 -0.247 0.000 0.760 173 P CB 0.315 32.039 31.700 0.040 0.000 0.773 174 M N 0.399 119.917 119.600 -0.138 0.000 2.465 174 M HA 0.116 4.588 4.480 -0.015 0.000 0.249 174 M C 0.461 176.739 176.300 -0.035 0.000 1.130 174 M CA 0.850 56.097 55.300 -0.088 0.000 1.067 174 M CB -0.096 32.456 32.600 -0.081 0.000 1.394 174 M HN 0.023 nan 8.290 nan 0.000 0.483 175 D N 1.756 122.151 120.400 -0.008 0.000 2.137 175 D HA 0.023 4.654 4.640 -0.015 0.000 0.202 175 D C 0.939 177.242 176.300 0.005 0.000 0.970 175 D CA 1.085 55.090 54.000 0.008 0.000 0.837 175 D CB 0.373 41.191 40.800 0.030 0.000 0.981 175 D HN 0.629 nan 8.370 nan 0.000 0.475 176 c N -1.325 117.279 118.600 0.007 0.000 3.318 176 c HA 0.734 5.295 4.570 -0.015 0.000 0.329 176 c C -0.365 173.724 174.090 -0.001 0.000 1.449 176 c CA -1.408 54.924 56.329 0.005 0.000 1.397 176 c CB 0.699 43.220 42.510 0.017 0.000 1.810 176 c HN 0.021 nan 8.230 nan 0.000 0.449 177 I N 2.298 122.864 120.570 -0.006 0.000 2.312 177 I HA 0.377 4.538 4.170 -0.015 0.000 0.290 177 I C 0.470 176.578 176.117 -0.014 0.000 1.008 177 I CA 0.288 61.580 61.300 -0.013 0.000 1.226 177 I CB 1.469 39.455 38.000 -0.022 0.000 1.371 177 I HN 0.762 nan 8.210 nan 0.000 0.468 178 S N 7.710 123.413 115.700 0.006 0.000 2.513 178 S HA 0.367 4.828 4.470 -0.015 0.000 0.276 178 S C -1.192 173.364 174.600 -0.073 0.000 1.254 178 S CA -1.295 56.906 58.200 0.000 0.000 1.053 178 S CB 0.892 64.160 63.200 0.113 0.000 0.958 178 S HN 0.502 nan 8.310 nan 0.000 0.491 179 P HA 0.067 nan 4.420 nan 0.000 0.249 179 P C -0.533 176.628 177.300 -0.233 0.000 1.229 179 P CA 0.242 63.192 63.100 -0.251 0.000 0.788 179 P CB -0.024 31.481 31.700 -0.325 0.000 1.072 180 H N 1.525 120.612 119.070 0.028 0.000 2.872 180 H HA 0.280 4.828 4.556 -0.014 0.000 0.273 180 H C 0.199 175.588 175.328 0.101 0.000 1.205 180 H CA -0.247 55.828 56.048 0.044 0.000 1.342 180 H CB 0.365 30.148 29.762 0.036 0.000 1.469 180 H HN 0.118 nan 8.280 nan 0.000 0.487 181 K N 3.192 123.707 120.400 0.191 0.000 2.257 181 K HA 0.311 4.622 4.320 -0.015 0.000 0.270 181 K C -0.442 176.340 176.600 0.304 0.000 1.098 181 K CA -0.438 55.997 56.287 0.246 0.000 0.943 181 K CB 1.215 33.759 32.500 0.073 0.000 1.316 181 K HN 0.176 nan 8.250 nan 0.000 0.447 182 V N 2.271 122.386 119.914 0.335 0.000 2.370 182 V HA 0.386 4.497 4.120 -0.015 0.000 0.283 182 V C 0.053 176.117 176.094 -0.051 0.000 1.023 182 V CA -1.001 61.369 62.300 0.116 0.000 0.857 182 V CB 1.324 33.227 31.823 0.133 0.000 0.985 182 V HN 0.735 nan 8.190 nan 0.000 0.443 183 A N 6.695 129.127 122.820 -0.647 0.000 2.260 183 A HA 0.782 5.093 4.320 -0.015 0.000 0.308 183 A C -0.374 177.015 177.584 -0.325 0.000 1.254 183 A CA -0.431 51.113 52.037 -0.822 0.000 0.874 183 A CB 0.171 18.228 19.000 -1.571 0.000 1.153 183 A HN 0.805 nan 8.150 nan 0.000 0.527 184 I N 3.667 124.235 120.570 -0.004 0.000 2.315 184 I HA 0.309 4.470 4.170 -0.015 0.000 0.291 184 I C -0.550 175.592 176.117 0.041 0.000 1.006 184 I CA -0.105 61.218 61.300 0.038 0.000 1.265 184 I CB 1.122 39.249 38.000 0.211 0.000 1.387 184 I HN 0.488 nan 8.210 nan 0.000 0.475 185 I N 7.386 127.915 120.570 -0.069 0.000 2.378 185 I HA 0.429 4.590 4.170 -0.015 0.000 0.291 185 I C -0.382 175.737 176.117 0.003 0.000 0.992 185 I CA -0.461 60.838 61.300 -0.002 0.000 1.154 185 I CB 1.681 39.687 38.000 0.010 0.000 1.315 185 I HN 0.391 nan 8.210 nan 0.000 0.448 186 I N 8.167 128.713 120.570 -0.041 0.000 2.390 186 I HA 0.323 4.485 4.170 -0.015 0.000 0.283 186 I C -2.269 173.890 176.117 0.070 0.000 1.016 186 I CA -2.050 59.203 61.300 -0.078 0.000 1.151 186 I CB 1.619 39.409 38.000 -0.350 0.000 1.293 186 I HN 0.253 nan 8.210 nan 0.000 0.458 187 P HA 0.165 nan 4.420 nan 0.000 0.271 187 P C -1.055 176.512 177.300 0.444 0.000 1.216 187 P CA 0.202 63.425 63.100 0.205 0.000 0.776 187 P CB 1.010 32.788 31.700 0.129 0.000 0.881 188 F N 2.181 122.294 119.950 0.272 0.000 2.654 188 F HA 0.605 5.123 4.527 -0.015 0.000 0.308 188 F C -1.133 174.858 175.800 0.317 0.000 1.108 188 F CA -0.782 57.378 58.000 0.267 0.000 0.957 188 F CB 2.074 41.125 39.000 0.084 0.000 1.309 188 F HN 0.201 nan 8.300 nan 0.000 0.446 189 R N 4.568 124.631 120.500 -0.728 0.000 3.119 189 R HA 0.151 4.482 4.340 -0.015 0.000 0.294 189 R C -1.016 174.838 176.300 -0.743 0.000 1.267 189 R CA -0.290 55.518 56.100 -0.486 0.000 1.078 189 R CB 0.883 31.182 30.300 -0.001 0.000 1.320 189 R HN 0.927 nan 8.270 nan 0.000 0.380 190 N N 2.156 120.453 118.700 -0.672 0.000 2.738 190 N HA -0.181 4.551 4.740 -0.015 0.000 0.249 190 N C -1.064 174.144 175.510 -0.503 0.000 1.047 190 N CA 0.867 53.674 53.050 -0.404 0.000 0.707 190 N CB -0.143 38.207 38.487 -0.228 0.000 0.937 190 N HN 0.634 nan 8.380 nan 0.000 0.545 191 R N 0.462 120.537 120.500 -0.707 0.000 2.648 191 R HA 0.126 4.457 4.340 -0.015 0.000 0.341 191 R C 0.836 177.134 176.300 -0.003 0.000 1.154 191 R CA -0.355 55.444 56.100 -0.503 0.000 1.228 191 R CB 0.455 30.339 30.300 -0.693 0.000 1.311 191 R HN 0.369 nan 8.270 nan 0.000 0.659 192 Q N 0.911 120.799 119.800 0.148 0.000 2.170 192 Q HA -0.121 4.210 4.340 -0.015 0.000 0.203 192 Q C 1.408 177.468 176.000 0.099 0.000 0.976 192 Q CA 1.715 57.653 55.803 0.225 0.000 0.858 192 Q CB 0.347 29.176 28.738 0.151 0.000 0.907 192 Q HN 0.177 nan 8.270 nan 0.000 0.433 193 E N -0.623 119.607 120.200 0.051 0.000 2.077 193 E HA -0.181 4.160 4.350 -0.015 0.000 0.193 193 E C 1.913 178.626 176.600 0.189 0.000 0.989 193 E CA 1.184 57.620 56.400 0.059 0.000 0.800 193 E CB -0.281 29.469 29.700 0.083 0.000 0.746 193 E HN 0.551 nan 8.360 nan 0.000 0.452 194 H N 0.957 120.099 119.070 0.119 0.000 2.290 194 H HA -0.077 4.470 4.556 -0.015 0.000 0.298 194 H C 2.237 177.713 175.328 0.246 0.000 1.087 194 H CA 0.828 56.998 56.048 0.204 0.000 1.291 194 H CB -0.792 29.064 29.762 0.156 0.000 1.369 194 H HN 0.077 nan 8.280 nan 0.000 0.492 195 L N 0.602 122.019 121.223 0.323 0.000 2.089 195 L HA -0.294 4.037 4.340 -0.015 0.000 0.213 195 L C 2.089 179.062 176.870 0.171 0.000 1.079 195 L CA 1.678 56.618 54.840 0.167 0.000 0.758 195 L CB -0.239 41.759 42.059 -0.101 0.000 0.891 195 L HN 0.313 nan 8.230 nan 0.000 0.433 196 K N -1.000 119.452 120.400 0.087 0.000 2.009 196 K HA -0.227 4.085 4.320 -0.015 0.000 0.210 196 K C 1.954 178.634 176.600 0.133 0.000 1.049 196 K CA 2.009 58.303 56.287 0.011 0.000 0.929 196 K CB -0.425 31.968 32.500 -0.179 0.000 0.714 196 K HN 0.300 nan 8.250 nan 0.000 0.440 197 Y N -0.837 119.631 120.300 0.280 0.000 2.145 197 Y HA -0.296 4.245 4.550 -0.014 0.000 0.286 197 Y C 2.409 178.588 175.900 0.466 0.000 1.145 197 Y CA 0.978 59.326 58.100 0.413 0.000 1.148 197 Y CB -0.328 38.437 38.460 0.509 0.000 0.981 197 Y HN 0.265 nan 8.280 nan 0.000 0.507 198 W N 0.939 122.485 121.300 0.411 0.000 2.301 198 W HA -0.304 4.346 4.660 -0.016 0.000 0.325 198 W C 1.964 178.596 176.519 0.188 0.000 1.250 198 W CA 2.215 59.720 57.345 0.267 0.000 1.261 198 W CB -0.622 28.927 29.460 0.149 0.000 1.157 198 W HN -0.016 nan 8.180 nan 0.000 0.473 199 L N -0.967 120.522 121.223 0.443 0.000 2.083 199 L HA -0.246 4.085 4.340 -0.015 0.000 0.209 199 L C 2.395 179.384 176.870 0.199 0.000 1.083 199 L CA 1.575 56.614 54.840 0.333 0.000 0.752 199 L CB -1.324 40.976 42.059 0.401 0.000 0.899 199 L HN 0.110 nan 8.230 nan 0.000 0.433 200 Y N -0.234 120.097 120.300 0.051 0.000 2.128 200 Y HA -0.313 4.228 4.550 -0.015 0.000 0.284 200 Y C 2.217 177.988 175.900 -0.215 0.000 1.154 200 Y CA 1.582 59.618 58.100 -0.106 0.000 1.149 200 Y CB -0.412 37.933 38.460 -0.190 0.000 0.976 200 Y HN 0.073 nan 8.280 nan 0.000 0.505 201 Y N -1.677 118.496 120.300 -0.212 0.000 2.262 201 Y HA -0.103 4.439 4.550 -0.014 0.000 0.295 201 Y C 2.376 177.998 175.900 -0.463 0.000 1.121 201 Y CA 0.382 58.250 58.100 -0.386 0.000 1.144 201 Y CB -0.392 37.922 38.460 -0.243 0.000 1.043 201 Y HN 0.027 nan 8.280 nan 0.000 0.528 202 L N -0.105 120.834 121.223 -0.473 0.000 2.012 202 L HA -0.278 4.054 4.340 -0.015 0.000 0.210 202 L C 2.343 178.854 176.870 -0.599 0.000 1.073 202 L CA 2.002 56.357 54.840 -0.808 0.000 0.748 202 L CB -1.441 39.600 42.059 -1.697 0.000 0.891 202 L HN 0.407 nan 8.230 nan 0.000 0.431 203 H N -0.346 118.510 119.070 -0.357 0.000 2.319 203 H HA -0.121 4.427 4.556 -0.014 0.000 0.297 203 H C -0.318 174.859 175.328 -0.251 0.000 1.097 203 H CA 1.926 57.849 56.048 -0.208 0.000 1.285 203 H CB -1.380 28.350 29.762 -0.053 0.000 1.368 203 H HN 0.295 nan 8.280 nan 0.000 0.495 204 P HA -0.065 nan 4.420 nan 0.000 0.219 204 P C 1.763 178.930 177.300 -0.222 0.000 1.150 204 P CA 0.963 63.953 63.100 -0.183 0.000 0.814 204 P CB -0.038 31.539 31.700 -0.205 0.000 0.787 205 I N -1.175 119.226 120.570 -0.282 0.000 2.193 205 I HA -0.196 3.965 4.170 -0.015 0.000 0.240 205 I C 2.156 178.076 176.117 -0.328 0.000 1.084 205 I CA 1.276 62.392 61.300 -0.305 0.000 1.365 205 I CB -0.723 37.048 38.000 -0.382 0.000 1.064 205 I HN -0.144 nan 8.210 nan 0.000 0.410 206 L N 0.041 120.996 121.223 -0.448 0.000 2.127 206 L HA -0.242 4.089 4.340 -0.015 0.000 0.211 206 L C 2.487 179.197 176.870 -0.268 0.000 1.089 206 L CA 1.380 55.920 54.840 -0.499 0.000 0.757 206 L CB -0.693 40.760 42.059 -1.012 0.000 0.899 206 L HN 0.340 nan 8.230 nan 0.000 0.434 207 Q N -0.546 119.109 119.800 -0.242 0.000 2.187 207 Q HA -0.125 4.206 4.340 -0.015 0.000 0.199 207 Q C 2.336 178.270 176.000 -0.110 0.000 0.957 207 Q CA 0.766 56.400 55.803 -0.281 0.000 0.857 207 Q CB 0.044 28.454 28.738 -0.546 0.000 0.929 207 Q HN 0.373 nan 8.270 nan 0.000 0.453 208 R N 0.641 121.065 120.500 -0.128 0.000 2.119 208 R HA -0.069 4.263 4.340 -0.015 0.000 0.222 208 R C 1.509 177.774 176.300 -0.059 0.000 1.088 208 R CA 0.899 56.947 56.100 -0.087 0.000 0.984 208 R CB 0.265 30.492 30.300 -0.123 0.000 0.884 208 R HN 0.296 nan 8.270 nan 0.000 0.447 209 Q N 0.239 119.994 119.800 -0.075 0.000 2.482 209 Q HA -0.026 4.305 4.340 -0.015 0.000 0.209 209 Q C -0.403 175.622 176.000 0.042 0.000 0.961 209 Q CA 0.182 55.958 55.803 -0.045 0.000 0.945 209 Q CB 0.444 29.134 28.738 -0.080 0.000 1.012 209 Q HN 0.287 nan 8.270 nan 0.000 0.515 210 Q N 0.251 120.111 119.800 0.099 0.000 2.463 210 Q HA -0.184 4.147 4.340 -0.015 0.000 0.299 210 Q C -1.006 175.145 176.000 0.251 0.000 1.353 210 Q CA 0.275 56.196 55.803 0.196 0.000 0.828 210 Q CB -1.881 26.941 28.738 0.141 0.000 1.157 210 Q HN 0.414 nan 8.270 nan 0.000 0.436 211 L N -0.140 121.266 121.223 0.305 0.000 2.360 211 L HA 0.464 4.795 4.340 -0.015 0.000 0.271 211 L C 0.426 177.592 176.870 0.492 0.000 1.057 211 L CA -0.798 54.254 54.840 0.353 0.000 0.803 211 L CB 0.933 43.149 42.059 0.261 0.000 1.207 211 L HN -0.007 nan 8.230 nan 0.000 0.445 212 D N 1.441 122.067 120.400 0.377 0.000 2.499 212 D HA 0.263 4.895 4.640 -0.015 0.000 0.225 212 D C -0.769 175.763 176.300 0.387 0.000 1.124 212 D CA -0.210 53.959 54.000 0.281 0.000 0.938 212 D CB 0.126 41.049 40.800 0.206 0.000 1.014 212 D HN 0.310 nan 8.370 nan 0.000 0.517 213 Y N 0.749 121.214 120.300 0.276 0.000 2.730 213 Y HA 0.908 5.450 4.550 -0.014 0.000 0.325 213 Y C 0.001 176.082 175.900 0.302 0.000 1.132 213 Y CA -1.382 56.895 58.100 0.296 0.000 1.206 213 Y CB 1.253 39.844 38.460 0.219 0.000 1.390 213 Y HN 0.186 nan 8.280 nan 0.000 0.555 214 G N 1.161 110.220 108.800 0.431 0.000 2.766 214 G HA2 0.540 4.491 3.960 -0.015 0.000 0.297 214 G HA3 0.540 4.491 3.960 -0.015 0.000 0.297 214 G C -2.073 172.988 174.900 0.268 0.000 1.431 214 G CA -0.859 44.398 45.100 0.261 0.000 1.042 214 G HN 0.526 nan 8.290 nan 0.000 0.542 215 I N 1.568 122.190 120.570 0.088 0.000 2.331 215 I HA 0.413 4.574 4.170 -0.015 0.000 0.292 215 I C -1.011 174.997 176.117 -0.181 0.000 0.998 215 I CA -1.261 60.102 61.300 0.104 0.000 1.267 215 I CB 0.819 38.965 38.000 0.243 0.000 1.386 215 I HN 0.386 nan 8.210 nan 0.000 0.476 216 Y N 4.690 125.008 120.300 0.029 0.000 2.329 216 Y HA 0.410 4.951 4.550 -0.015 0.000 0.328 216 Y C -0.022 175.851 175.900 -0.045 0.000 0.992 216 Y CA -0.890 57.225 58.100 0.025 0.000 1.151 216 Y CB 1.927 40.394 38.460 0.013 0.000 1.150 216 Y HN 0.190 nan 8.280 nan 0.000 0.450 217 V N 5.632 125.597 119.914 0.084 0.000 2.364 217 V HA 0.259 4.370 4.120 -0.015 0.000 0.272 217 V C -0.127 176.004 176.094 0.063 0.000 1.036 217 V CA -0.556 61.712 62.300 -0.054 0.000 0.880 217 V CB 0.712 32.362 31.823 -0.288 0.000 0.991 217 V HN 0.496 nan 8.190 nan 0.000 0.460 218 I N 4.603 125.233 120.570 0.101 0.000 2.268 218 I HA 0.222 4.383 4.170 -0.015 0.000 0.290 218 I C 0.479 176.710 176.117 0.190 0.000 1.125 218 I CA -0.410 60.963 61.300 0.121 0.000 1.236 218 I CB -0.069 37.969 38.000 0.064 0.000 1.469 218 I HN 0.604 nan 8.210 nan 0.000 0.512 219 N N 4.916 123.754 118.700 0.231 0.000 2.475 219 N HA -0.019 4.712 4.740 -0.015 0.000 0.267 219 N C -0.024 175.632 175.510 0.243 0.000 1.169 219 N CA 0.131 53.393 53.050 0.353 0.000 0.947 219 N CB 0.711 39.408 38.487 0.351 0.000 1.061 219 N HN 0.532 nan 8.380 nan 0.000 0.466 220 Q N 3.176 123.123 119.800 0.245 0.000 2.314 220 Q HA 0.451 4.782 4.340 -0.015 0.000 0.257 220 Q C -0.699 175.411 176.000 0.182 0.000 0.975 220 Q CA -0.890 55.018 55.803 0.175 0.000 0.933 220 Q CB 0.625 29.454 28.738 0.150 0.000 1.195 220 Q HN 0.749 nan 8.270 nan 0.000 0.426 221 A N 3.378 126.296 122.820 0.162 0.000 2.313 221 A HA 0.776 5.087 4.320 -0.015 0.000 0.261 221 A C 0.571 178.240 177.584 0.142 0.000 1.090 221 A CA 0.571 52.696 52.037 0.146 0.000 0.807 221 A CB 0.169 19.248 19.000 0.133 0.000 1.055 221 A HN 1.200 nan 8.150 nan 0.000 0.492 222 G N -0.112 108.759 108.800 0.118 0.000 2.610 222 G HA2 0.024 3.975 3.960 -0.015 0.000 0.304 222 G HA3 0.024 3.975 3.960 -0.015 0.000 0.304 222 G C -0.290 174.674 174.900 0.106 0.000 1.309 222 G CA 0.102 45.268 45.100 0.109 0.000 0.906 222 G HN 0.816 nan 8.290 nan 0.000 0.521 223 E N -0.338 119.919 120.200 0.094 0.000 2.660 223 E HA 0.301 4.642 4.350 -0.015 0.000 0.216 223 E C 0.685 177.344 176.600 0.097 0.000 0.986 223 E CA 0.211 56.661 56.400 0.083 0.000 1.037 223 E CB 0.828 30.560 29.700 0.054 0.000 1.041 223 E HN 0.411 nan 8.360 nan 0.000 0.480 224 S N 1.619 117.398 115.700 0.132 0.000 2.617 224 S HA 0.300 4.761 4.470 -0.015 0.000 0.269 224 S C 0.696 175.455 174.600 0.265 0.000 1.292 224 S CA -0.625 57.663 58.200 0.146 0.000 1.010 224 S CB 0.690 63.959 63.200 0.114 0.000 0.944 224 S HN 0.095 nan 8.310 nan 0.000 0.536 225 M N 1.939 121.713 119.600 0.289 0.000 2.235 225 M HA 0.053 4.525 4.480 -0.015 0.000 0.316 225 M C 0.033 176.605 176.300 0.453 0.000 1.035 225 M CA 0.021 55.532 55.300 0.352 0.000 1.084 225 M CB -0.753 32.061 32.600 0.356 0.000 1.529 225 M HN 0.585 nan 8.290 nan 0.000 0.440 226 F N 2.879 122.941 119.950 0.186 0.000 2.518 226 F HA 0.071 4.589 4.527 -0.016 0.000 0.359 226 F C 0.779 176.616 175.800 0.062 0.000 1.118 226 F CA 0.244 58.313 58.000 0.115 0.000 1.287 226 F CB 0.200 39.249 39.000 0.081 0.000 1.132 226 F HN 0.510 nan 8.300 nan 0.000 0.587 227 N N 5.449 123.865 118.700 -0.474 0.000 2.762 227 N HA 0.136 4.867 4.740 -0.015 0.000 0.252 227 N C 0.895 176.006 175.510 -0.666 0.000 1.269 227 N CA -0.308 52.406 53.050 -0.559 0.000 0.799 227 N CB 0.333 38.303 38.487 -0.862 0.000 1.173 227 N HN 0.862 nan 8.380 nan 0.000 0.516 228 R N 2.114 122.269 120.500 -0.574 0.000 2.097 228 R HA -0.160 4.171 4.340 -0.015 0.000 0.236 228 R C 1.630 177.782 176.300 -0.246 0.000 1.135 228 R CA 2.283 58.140 56.100 -0.404 0.000 0.934 228 R CB -0.229 30.007 30.300 -0.106 0.000 0.846 228 R HN 0.416 nan 8.270 nan 0.000 0.431 229 A N 1.172 123.860 122.820 -0.219 0.000 1.892 229 A HA -0.258 4.053 4.320 -0.015 0.000 0.218 229 A C 2.192 179.739 177.584 -0.061 0.000 1.188 229 A CA 1.959 53.920 52.037 -0.126 0.000 0.631 229 A CB -0.687 18.216 19.000 -0.162 0.000 0.822 229 A HN 0.496 nan 8.150 nan 0.000 0.447 230 K N -0.511 119.780 120.400 -0.183 0.000 2.063 230 K HA -0.103 4.208 4.320 -0.015 0.000 0.208 230 K C 1.917 178.421 176.600 -0.160 0.000 1.048 230 K CA 1.552 57.731 56.287 -0.179 0.000 0.928 230 K CB -0.333 31.983 32.500 -0.307 0.000 0.713 230 K HN 0.515 nan 8.250 nan 0.000 0.442 231 L N 0.891 121.993 121.223 -0.202 0.000 2.083 231 L HA -0.189 4.142 4.340 -0.015 0.000 0.209 231 L C 2.301 179.144 176.870 -0.045 0.000 1.083 231 L CA 0.882 55.630 54.840 -0.153 0.000 0.752 231 L CB -0.368 41.575 42.059 -0.193 0.000 0.899 231 L HN 0.217 nan 8.230 nan 0.000 0.433 232 L N -0.459 120.783 121.223 0.032 0.000 2.131 232 L HA -0.188 4.143 4.340 -0.015 0.000 0.210 232 L C 2.318 179.260 176.870 0.119 0.000 1.092 232 L CA 0.830 55.793 54.840 0.205 0.000 0.759 232 L CB -0.620 41.614 42.059 0.293 0.000 0.903 232 L HN 0.347 nan 8.230 nan 0.000 0.435 233 N N -0.132 118.585 118.700 0.027 0.000 2.106 233 N HA -0.134 4.597 4.740 -0.015 0.000 0.188 233 N C 1.929 177.415 175.510 -0.040 0.000 1.029 233 N CA 1.120 54.166 53.050 -0.006 0.000 0.848 233 N CB -0.472 38.012 38.487 -0.006 0.000 1.007 233 N HN 0.036 nan 8.380 nan 0.000 0.423 234 V N 1.004 120.808 119.914 -0.183 0.000 2.231 234 V HA -0.229 3.883 4.120 -0.015 0.000 0.248 234 V C 2.445 178.443 176.094 -0.160 0.000 1.054 234 V CA 2.188 64.255 62.300 -0.387 0.000 1.015 234 V CB -1.387 30.109 31.823 -0.546 0.000 0.638 234 V HN 0.377 nan 8.190 nan 0.000 0.444 235 G N -0.733 108.027 108.800 -0.068 0.000 2.574 235 G HA2 -0.401 3.551 3.960 -0.015 0.000 0.220 235 G HA3 -0.401 3.551 3.960 -0.015 0.000 0.220 235 G C 1.542 176.388 174.900 -0.091 0.000 1.173 235 G CA 1.462 46.532 45.100 -0.050 0.000 0.772 235 G HN 0.499 nan 8.290 nan 0.000 0.585 236 F N 1.641 121.457 119.950 -0.223 0.000 2.043 236 F HA -0.129 4.390 4.527 -0.014 0.000 0.297 236 F C 2.714 178.396 175.800 -0.197 0.000 1.121 236 F CA 2.364 60.118 58.000 -0.409 0.000 1.199 236 F CB -0.097 38.404 39.000 -0.831 0.000 0.968 236 F HN -0.060 nan 8.300 nan 0.000 0.478 237 K N 0.541 120.947 120.400 0.010 0.000 2.009 237 K HA -0.177 4.134 4.320 -0.015 0.000 0.210 237 K C 2.033 178.615 176.600 -0.031 0.000 1.049 237 K CA 1.819 58.112 56.287 0.010 0.000 0.929 237 K CB -0.766 31.866 32.500 0.219 0.000 0.714 237 K HN 0.390 nan 8.250 nan 0.000 0.440 238 E N 0.415 120.610 120.200 -0.009 0.000 2.077 238 E HA -0.140 4.201 4.350 -0.015 0.000 0.193 238 E C 2.002 178.559 176.600 -0.072 0.000 0.989 238 E CA 1.117 57.528 56.400 0.017 0.000 0.800 238 E CB -0.249 29.484 29.700 0.054 0.000 0.746 238 E HN 0.281 nan 8.360 nan 0.000 0.452 239 A N 1.523 124.147 122.820 -0.327 0.000 1.902 239 A HA -0.168 4.143 4.320 -0.015 0.000 0.217 239 A C 2.205 179.814 177.584 0.043 0.000 1.181 239 A CA 1.066 52.790 52.037 -0.522 0.000 0.623 239 A CB -0.549 17.893 19.000 -0.930 0.000 0.818 239 A HN 0.165 nan 8.150 nan 0.000 0.443 240 L N 0.020 121.234 121.223 -0.015 0.000 2.081 240 L HA -0.168 4.163 4.340 -0.015 0.000 0.212 240 L C 2.160 179.075 176.870 0.075 0.000 1.080 240 L CA 2.020 56.888 54.840 0.046 0.000 0.754 240 L CB -0.975 40.997 42.059 -0.145 0.000 0.893 240 L HN 0.420 nan 8.230 nan 0.000 0.433 241 K N -0.773 119.668 120.400 0.068 0.000 2.360 241 K HA -0.172 4.139 4.320 -0.015 0.000 0.201 241 K C 1.367 178.036 176.600 0.115 0.000 1.046 241 K CA 1.362 57.699 56.287 0.083 0.000 0.945 241 K CB -0.031 32.522 32.500 0.089 0.000 0.750 241 K HN 0.340 nan 8.250 nan 0.000 0.464 242 D N -1.756 118.753 120.400 0.182 0.000 2.277 242 D HA 0.035 4.666 4.640 -0.015 0.000 0.209 242 D C -0.419 175.992 176.300 0.186 0.000 0.970 242 D CA 0.762 54.888 54.000 0.211 0.000 0.874 242 D CB 0.365 41.382 40.800 0.363 0.000 0.982 242 D HN 0.003 nan 8.370 nan 0.000 0.504 243 Y N -0.509 119.727 120.300 -0.107 0.000 2.713 243 Y HA 0.220 4.761 4.550 -0.015 0.000 0.335 243 Y C -1.455 174.241 175.900 -0.339 0.000 1.222 243 Y CA -1.496 56.383 58.100 -0.369 0.000 1.061 243 Y CB 1.398 39.359 38.460 -0.831 0.000 1.314 243 Y HN -0.360 nan 8.280 nan 0.000 0.453 244 D N 1.591 121.538 120.400 -0.755 0.000 3.032 244 D HA 0.124 4.755 4.640 -0.015 0.000 0.241 244 D C -0.919 175.111 176.300 -0.450 0.000 1.196 244 D CA 0.269 53.964 54.000 -0.508 0.000 0.927 244 D CB -1.156 39.356 40.800 -0.480 0.000 1.129 244 D HN 0.347 nan 8.370 nan 0.000 0.458 245 Y N 0.933 121.097 120.300 -0.226 0.000 2.712 245 Y HA -0.013 4.528 4.550 -0.014 0.000 0.333 245 Y C 1.923 177.709 175.900 -0.190 0.000 1.225 245 Y CA -0.127 57.829 58.100 -0.239 0.000 1.499 245 Y CB 0.538 38.750 38.460 -0.413 0.000 1.288 245 Y HN 0.210 nan 8.280 nan 0.000 0.575 246 N N 1.155 119.865 118.700 0.017 0.000 2.171 246 N HA 0.085 4.816 4.740 -0.015 0.000 0.212 246 N C -0.904 174.673 175.510 0.112 0.000 1.184 246 N CA -0.078 53.026 53.050 0.091 0.000 0.888 246 N CB 0.427 38.952 38.487 0.064 0.000 1.038 246 N HN 0.403 nan 8.380 nan 0.000 0.517 247 c N 0.539 119.079 118.600 -0.100 0.000 2.701 247 c HA 0.732 5.294 4.570 -0.015 0.000 0.336 247 c C -2.007 171.848 174.090 -0.391 0.000 1.123 247 c CA -0.928 55.384 56.329 -0.029 0.000 1.326 247 c CB -0.271 42.268 42.510 0.048 0.000 1.833 247 c HN 0.206 nan 8.230 nan 0.000 0.473 248 F N 4.799 124.724 119.950 -0.041 0.000 2.518 248 F HA 0.600 5.118 4.527 -0.015 0.000 0.323 248 F C 0.106 175.619 175.800 -0.478 0.000 1.129 248 F CA -0.814 56.986 58.000 -0.334 0.000 0.920 248 F CB 1.943 40.671 39.000 -0.454 0.000 1.160 248 F HN 0.330 nan 8.300 nan 0.000 0.440 249 V N 4.198 123.890 119.914 -0.370 0.000 2.394 249 V HA 0.351 4.462 4.120 -0.015 0.000 0.282 249 V C -0.662 175.140 176.094 -0.486 0.000 1.031 249 V CA -0.767 61.363 62.300 -0.283 0.000 0.881 249 V CB 1.192 32.961 31.823 -0.091 0.000 0.982 249 V HN 0.477 nan 8.190 nan 0.000 0.451 250 F N 3.230 123.233 119.950 0.088 0.000 2.361 250 F HA 0.568 5.086 4.527 -0.014 0.000 0.364 250 F C 0.521 176.338 175.800 0.029 0.000 1.117 250 F CA -0.158 57.891 58.000 0.083 0.000 1.071 250 F CB 1.782 40.860 39.000 0.130 0.000 1.188 250 F HN 0.413 nan 8.300 nan 0.000 0.464 251 S N 2.708 118.501 115.700 0.155 0.000 2.561 251 S HA 0.385 4.846 4.470 -0.015 0.000 0.303 251 S C -0.758 173.915 174.600 0.122 0.000 1.110 251 S CA -0.945 57.351 58.200 0.159 0.000 1.034 251 S CB 0.641 64.013 63.200 0.286 0.000 1.010 251 S HN 0.469 nan 8.310 nan 0.000 0.482 252 D N 2.591 123.090 120.400 0.165 0.000 2.368 252 D HA 0.019 4.650 4.640 -0.015 0.000 0.240 252 D C 1.306 177.692 176.300 0.143 0.000 1.169 252 D CA -0.104 54.000 54.000 0.173 0.000 0.906 252 D CB 1.264 42.188 40.800 0.207 0.000 1.187 252 D HN 0.323 nan 8.370 nan 0.000 0.435 253 V N 1.234 121.224 119.914 0.127 0.000 2.970 253 V HA -0.168 3.944 4.120 -0.015 0.000 0.260 253 V C 0.776 177.055 176.094 0.309 0.000 1.100 253 V CA 1.503 63.860 62.300 0.095 0.000 1.122 253 V CB -0.312 31.628 31.823 0.194 0.000 0.721 253 V HN 0.492 nan 8.190 nan 0.000 0.483 254 D N -0.659 119.900 120.400 0.266 0.000 2.388 254 D HA 0.142 4.773 4.640 -0.015 0.000 0.221 254 D C 0.184 176.561 176.300 0.127 0.000 1.133 254 D CA -0.023 54.052 54.000 0.125 0.000 0.831 254 D CB -0.318 40.514 40.800 0.054 0.000 0.962 254 D HN 0.427 nan 8.370 nan 0.000 0.502 255 L N 1.001 122.385 121.223 0.269 0.000 2.313 255 L HA 0.454 4.785 4.340 -0.015 0.000 0.283 255 L C -0.520 176.501 176.870 0.252 0.000 1.013 255 L CA -0.869 54.109 54.840 0.230 0.000 0.816 255 L CB 1.884 44.083 42.059 0.234 0.000 1.236 255 L HN -0.078 nan 8.230 nan 0.000 0.419 256 I N 4.769 125.429 120.570 0.150 0.000 2.436 256 I HA 0.383 4.545 4.170 -0.015 0.000 0.289 256 I C -2.283 173.823 176.117 -0.018 0.000 1.010 256 I CA -2.142 59.172 61.300 0.023 0.000 1.098 256 I CB 1.977 39.953 38.000 -0.039 0.000 1.266 256 I HN 0.309 nan 8.210 nan 0.000 0.434 257 P HA 0.254 nan 4.420 nan 0.000 0.276 257 P C -0.104 177.127 177.300 -0.114 0.000 1.230 257 P CA -0.304 62.782 63.100 -0.023 0.000 0.776 257 P CB 1.166 32.867 31.700 0.002 0.000 0.888 258 M N 1.276 120.822 119.600 -0.090 0.000 2.431 258 M HA 0.144 4.615 4.480 -0.015 0.000 0.237 258 M C 0.577 176.814 176.300 -0.106 0.000 1.130 258 M CA 0.376 55.597 55.300 -0.131 0.000 1.002 258 M CB -0.063 32.450 32.600 -0.145 0.000 1.524 258 M HN 0.293 nan 8.290 nan 0.000 0.482 259 N N 1.105 119.764 118.700 -0.068 0.000 2.599 259 N HA 0.033 4.765 4.740 -0.015 0.000 0.283 259 N C -0.728 174.774 175.510 -0.013 0.000 1.160 259 N CA -0.099 52.936 53.050 -0.024 0.000 0.869 259 N CB 1.109 39.597 38.487 0.003 0.000 1.448 259 N HN 0.085 nan 8.380 nan 0.000 0.535 260 D N 1.494 121.856 120.400 -0.063 0.000 2.403 260 D HA -0.122 4.509 4.640 -0.015 0.000 0.227 260 D C 0.678 176.905 176.300 -0.123 0.000 0.995 260 D CA 0.949 54.876 54.000 -0.121 0.000 0.928 260 D CB -0.218 40.477 40.800 -0.175 0.000 0.887 260 D HN 0.586 nan 8.370 nan 0.000 0.529 261 H N -0.670 118.390 119.070 -0.017 0.000 2.548 261 H HA 0.103 4.651 4.556 -0.015 0.000 0.268 261 H C 0.491 175.847 175.328 0.046 0.000 0.975 261 H CA 0.408 56.464 56.048 0.012 0.000 1.195 261 H CB 0.042 29.806 29.762 0.004 0.000 1.397 261 H HN -0.009 nan 8.280 nan 0.000 0.572 262 N N 1.647 120.431 118.700 0.140 0.000 3.178 262 N HA -0.044 4.688 4.740 -0.015 0.000 0.300 262 N C -0.834 174.803 175.510 0.212 0.000 1.242 262 N CA -0.028 53.109 53.050 0.146 0.000 1.192 262 N CB -0.469 38.091 38.487 0.122 0.000 1.463 262 N HN 0.091 nan 8.380 nan 0.000 0.539 263 T N 2.414 117.087 114.554 0.199 0.000 2.849 263 T HA -0.132 4.209 4.350 -0.015 0.000 0.289 263 T C 0.274 175.142 174.700 0.279 0.000 1.010 263 T CA 0.459 62.669 62.100 0.184 0.000 1.161 263 T CB 0.061 68.993 68.868 0.107 0.000 0.989 263 T HN 0.196 nan 8.240 nan 0.000 0.523 264 Y N 4.859 125.138 120.300 -0.035 0.000 2.667 264 Y HA 0.319 4.861 4.550 -0.014 0.000 0.340 264 Y C 1.034 176.908 175.900 -0.042 0.000 1.303 264 Y CA -0.949 57.138 58.100 -0.022 0.000 1.769 264 Y CB -0.766 37.653 38.460 -0.068 0.000 1.804 264 Y HN 0.655 nan 8.280 nan 0.000 0.451 265 R N -1.521 119.013 120.500 0.057 0.000 3.006 265 R HA 0.780 5.111 4.340 -0.015 0.000 0.261 265 R C -1.519 174.795 176.300 0.024 0.000 1.113 265 R CA -0.731 55.324 56.100 -0.074 0.000 0.973 265 R CB 0.229 30.264 30.300 -0.441 0.000 1.341 265 R HN 0.100 nan 8.270 nan 0.000 0.437 266 c N 0.062 118.628 118.600 -0.057 0.000 2.358 266 c HA 0.797 5.359 4.570 -0.015 0.000 0.354 266 c C -0.668 173.359 174.090 -0.104 0.000 1.183 266 c CA -0.198 56.198 56.329 0.111 0.000 2.150 266 c CB 0.100 42.708 42.510 0.163 0.000 2.361 266 c HN 0.533 nan 8.230 nan 0.000 0.535 267 F N -0.132 119.886 119.950 0.113 0.000 2.764 267 F HA 0.374 4.893 4.527 -0.013 0.000 0.347 267 F C 1.584 177.449 175.800 0.108 0.000 1.151 267 F CA -0.600 57.464 58.000 0.107 0.000 1.021 267 F CB 0.534 39.586 39.000 0.087 0.000 1.438 267 F HN 0.553 nan 8.300 nan 0.000 0.516 268 S N -1.060 114.824 115.700 0.307 0.000 2.469 268 S HA -0.011 4.451 4.470 -0.015 0.000 0.238 268 S C 0.272 174.972 174.600 0.167 0.000 0.998 268 S CA 0.751 59.066 58.200 0.191 0.000 0.957 268 S CB -0.306 62.983 63.200 0.149 0.000 0.764 268 S HN 0.520 nan 8.310 nan 0.000 0.514 269 Q N 0.600 120.515 119.800 0.192 0.000 2.451 269 Q HA 0.521 4.852 4.340 -0.015 0.000 0.281 269 Q C -3.136 172.971 176.000 0.179 0.000 1.099 269 Q CA -2.521 53.363 55.803 0.135 0.000 0.806 269 Q CB 1.297 30.081 28.738 0.077 0.000 1.419 269 Q HN 0.030 nan 8.270 nan 0.000 0.427 270 P HA -0.011 nan 4.420 nan 0.000 0.263 270 P C -0.565 176.902 177.300 0.278 0.000 1.175 270 P CA 0.336 63.585 63.100 0.248 0.000 0.761 270 P CB 0.454 32.242 31.700 0.146 0.000 0.794 271 R N 2.413 123.109 120.500 0.326 0.000 2.343 271 R HA 0.289 4.620 4.340 -0.015 0.000 0.320 271 R C -0.722 175.680 176.300 0.171 0.000 0.956 271 R CA -0.455 55.757 56.100 0.187 0.000 0.836 271 R CB 0.257 30.644 30.300 0.146 0.000 1.151 271 R HN 0.544 nan 8.270 nan 0.000 0.450 272 H N 5.157 124.238 119.070 0.019 0.000 2.562 272 H HA 0.270 4.817 4.556 -0.014 0.000 0.314 272 H C 0.227 175.452 175.328 -0.171 0.000 1.079 272 H CA -0.284 55.667 56.048 -0.162 0.000 1.349 272 H CB 1.048 30.792 29.762 -0.031 0.000 1.432 272 H HN 0.676 nan 8.280 nan 0.000 0.479 273 I N 2.598 122.901 120.570 -0.444 0.000 3.718 273 I HA -0.098 4.063 4.170 -0.015 0.000 0.297 273 I C 1.198 177.074 176.117 -0.400 0.000 1.220 273 I CA 0.206 61.273 61.300 -0.389 0.000 1.381 273 I CB 0.371 38.146 38.000 -0.376 0.000 1.238 273 I HN 0.479 nan 8.210 nan 0.000 0.448 274 S N 1.947 117.370 115.700 -0.461 0.000 3.811 274 S HA 0.072 4.533 4.470 -0.015 0.000 0.205 274 S C 1.400 175.871 174.600 -0.215 0.000 1.445 274 S CA -0.107 57.976 58.200 -0.195 0.000 1.097 274 S CB -0.660 62.542 63.200 0.003 0.000 1.350 274 S HN 0.330 nan 8.310 nan 0.000 0.471 275 V N -1.772 117.968 119.914 -0.290 0.000 2.548 275 V HA 0.342 4.453 4.120 -0.015 0.000 0.249 275 V C 1.073 177.226 176.094 0.098 0.000 1.055 275 V CA 1.095 63.326 62.300 -0.114 0.000 1.065 275 V CB -0.761 30.995 31.823 -0.111 0.000 0.681 275 V HN 0.766 nan 8.190 nan 0.000 0.462 276 A N 0.634 123.526 122.820 0.119 0.000 3.204 276 A HA 0.720 5.031 4.320 -0.015 0.000 0.327 276 A C 0.014 177.789 177.584 0.319 0.000 0.998 276 A CA -0.548 51.619 52.037 0.216 0.000 0.891 276 A CB -0.236 18.862 19.000 0.164 0.000 1.061 276 A HN 0.488 nan 8.150 nan 0.000 0.478 277 M N 1.392 121.170 119.600 0.297 0.000 2.228 277 M HA 0.092 4.563 4.480 -0.015 0.000 0.351 277 M C 1.153 177.473 176.300 0.034 0.000 1.233 277 M CA -0.224 55.195 55.300 0.198 0.000 1.129 277 M CB 0.696 33.392 32.600 0.160 0.000 1.604 277 M HN 0.669 nan 8.290 nan 0.000 0.457 278 D N 1.962 122.291 120.400 -0.119 0.000 2.218 278 D HA -0.214 4.417 4.640 -0.015 0.000 0.204 278 D C 1.489 177.489 176.300 -0.499 0.000 0.976 278 D CA 1.399 54.984 54.000 -0.691 0.000 0.853 278 D CB -0.367 40.073 40.800 -0.600 0.000 0.939 278 D HN 0.634 nan 8.370 nan 0.000 0.481 279 K N -0.262 119.868 120.400 -0.451 0.000 2.280 279 K HA -0.099 4.213 4.320 -0.015 0.000 0.202 279 K C 0.465 176.684 176.600 -0.634 0.000 1.047 279 K CA 0.718 56.650 56.287 -0.593 0.000 0.942 279 K CB -0.213 31.800 32.500 -0.811 0.000 0.739 279 K HN 0.245 nan 8.250 nan 0.000 0.457 280 F N 0.070 119.948 119.950 -0.120 0.000 2.772 280 F HA 0.278 4.799 4.527 -0.010 0.000 0.302 280 F C 0.853 176.593 175.800 -0.099 0.000 1.136 280 F CA -0.159 57.787 58.000 -0.090 0.000 1.322 280 F CB 1.249 40.212 39.000 -0.061 0.000 0.967 280 F HN 0.129 nan 8.300 nan 0.000 0.513 281 G N 0.193 108.927 108.800 -0.110 0.000 2.246 281 G HA2 -0.353 3.598 3.960 -0.015 0.000 0.273 281 G HA3 -0.353 3.598 3.960 -0.015 0.000 0.273 281 G C 0.310 175.208 174.900 -0.004 0.000 1.055 281 G CA -0.052 44.962 45.100 -0.144 0.000 0.851 281 G HN 0.552 nan 8.290 nan 0.000 0.500 282 F N -1.585 118.399 119.950 0.057 0.000 3.027 282 F HA -0.252 4.266 4.527 -0.015 0.000 0.276 282 F C 0.871 176.710 175.800 0.065 0.000 0.967 282 F CA 0.808 58.838 58.000 0.050 0.000 0.929 282 F CB -1.746 37.265 39.000 0.018 0.000 0.873 282 F HN 0.471 nan 8.300 nan 0.000 0.787 283 S N -0.081 115.769 115.700 0.250 0.000 2.618 283 S HA 0.675 5.136 4.470 -0.015 0.000 0.277 283 S C -0.778 173.920 174.600 0.163 0.000 1.138 283 S CA -0.944 57.360 58.200 0.173 0.000 0.844 283 S CB 2.374 65.650 63.200 0.126 0.000 1.127 283 S HN 0.188 nan 8.310 nan 0.000 0.474 284 L N 4.506 125.789 121.223 0.100 0.000 2.325 284 L HA 0.390 4.721 4.340 -0.015 0.000 0.284 284 L C -1.223 175.611 176.870 -0.061 0.000 1.089 284 L CA -1.665 53.215 54.840 0.066 0.000 0.836 284 L CB 0.360 42.467 42.059 0.079 0.000 1.184 284 L HN 0.440 nan 8.230 nan 0.000 0.444 285 P HA -0.140 nan 4.420 nan 0.000 0.217 285 P C -0.852 176.392 177.300 -0.094 0.000 1.150 285 P CA 1.323 64.197 63.100 -0.377 0.000 0.832 285 P CB -0.050 30.982 31.700 -1.113 0.000 0.787 286 Y N -6.020 114.138 120.300 -0.238 0.000 2.552 286 Y HA 0.462 5.008 4.550 -0.008 0.000 0.337 286 Y C 0.785 176.639 175.900 -0.077 0.000 1.094 286 Y CA -1.191 56.820 58.100 -0.148 0.000 1.028 286 Y CB 0.551 38.900 38.460 -0.185 0.000 1.321 286 Y HN -0.363 nan 8.280 nan 0.000 0.456 287 V N 1.786 121.729 119.914 0.049 0.000 2.594 287 V HA -0.220 3.891 4.120 -0.015 0.000 0.253 287 V C 1.120 177.135 176.094 -0.131 0.000 1.069 287 V CA 2.291 64.583 62.300 -0.013 0.000 1.082 287 V CB -0.355 31.487 31.823 0.031 0.000 0.680 287 V HN 0.948 nan 8.190 nan 0.000 0.469 288 Q N -1.130 118.545 119.800 -0.208 0.000 2.365 288 Q HA 0.083 4.414 4.340 -0.015 0.000 0.203 288 Q C 0.162 175.617 176.000 -0.909 0.000 0.929 288 Q CA -0.053 55.215 55.803 -0.891 0.000 0.948 288 Q CB -0.254 28.057 28.738 -0.711 0.000 1.043 288 Q HN 0.729 nan 8.270 nan 0.000 0.505 289 Y N 0.091 119.726 120.300 -1.108 0.000 2.496 289 Y HA 0.130 4.671 4.550 -0.014 0.000 0.334 289 Y C -0.080 175.373 175.900 -0.746 0.000 1.080 289 Y CA -0.797 56.575 58.100 -1.213 0.000 1.355 289 Y CB 0.132 37.696 38.460 -1.494 0.000 1.193 289 Y HN 0.118 nan 8.280 nan 0.000 0.523 290 F N 4.210 123.471 119.950 -1.148 0.000 2.825 290 F HA 0.469 4.986 4.527 -0.016 0.000 0.322 290 F C 0.796 176.111 175.800 -0.809 0.000 1.127 290 F CA -0.289 57.075 58.000 -1.059 0.000 1.164 290 F CB 0.058 38.796 39.000 -0.437 0.000 1.101 290 F HN 0.608 nan 8.300 nan 0.000 0.529 291 G N -0.386 107.801 108.800 -1.023 0.000 2.557 291 G HA2 0.464 4.415 3.960 -0.015 0.000 0.292 291 G HA3 0.464 4.415 3.960 -0.015 0.000 0.292 291 G C 0.735 175.442 174.900 -0.322 0.000 1.237 291 G CA 0.172 44.985 45.100 -0.478 0.000 0.978 291 G HN 0.792 nan 8.290 nan 0.000 0.498 292 G N -1.978 106.814 108.800 -0.014 0.000 4.257 292 G HA2 -0.097 3.854 3.960 -0.015 0.000 0.270 292 G HA3 -0.097 3.854 3.960 -0.015 0.000 0.270 292 G C -0.218 174.703 174.900 0.034 0.000 1.717 292 G CA 0.464 45.623 45.100 0.098 0.000 1.170 292 G HN 1.733 nan 8.290 nan 0.000 0.642 293 V N 1.671 121.554 119.914 -0.052 0.000 2.668 293 V HA 0.745 4.856 4.120 -0.015 0.000 0.304 293 V C -0.002 175.966 176.094 -0.210 0.000 1.071 293 V CA 0.256 62.507 62.300 -0.083 0.000 0.894 293 V CB 1.578 33.358 31.823 -0.072 0.000 1.008 293 V HN 1.738 nan 8.190 nan 0.000 0.425 294 S N 2.737 118.338 115.700 -0.165 0.000 2.638 294 S HA 0.983 5.444 4.470 -0.015 0.000 0.274 294 S C -0.760 173.870 174.600 0.050 0.000 1.157 294 S CA -0.455 57.630 58.200 -0.192 0.000 0.826 294 S CB 2.379 65.206 63.200 -0.622 0.000 1.139 294 S HN 1.627 nan 8.310 nan 0.000 0.474 295 A N 0.831 123.734 122.820 0.138 0.000 2.375 295 A HA 0.773 5.084 4.320 -0.015 0.000 0.295 295 A C -1.638 176.181 177.584 0.393 0.000 1.066 295 A CA -0.499 51.678 52.037 0.232 0.000 0.722 295 A CB 0.704 19.788 19.000 0.140 0.000 1.206 295 A HN 0.627 nan 8.150 nan 0.000 0.435 296 L N 1.772 123.299 121.223 0.506 0.000 2.362 296 L HA 0.634 4.966 4.340 -0.015 0.000 0.271 296 L C 0.881 178.034 176.870 0.472 0.000 1.002 296 L CA -0.061 55.089 54.840 0.516 0.000 0.818 296 L CB 2.071 44.522 42.059 0.654 0.000 1.298 296 L HN 0.836 nan 8.230 nan 0.000 0.420 297 S N 1.446 117.377 115.700 0.386 0.000 2.614 297 S HA 0.275 4.736 4.470 -0.015 0.000 0.265 297 S C 1.090 175.956 174.600 0.444 0.000 1.303 297 S CA -0.358 58.061 58.200 0.365 0.000 1.000 297 S CB 0.879 64.235 63.200 0.261 0.000 0.935 297 S HN 0.674 nan 8.310 nan 0.000 0.551 298 K N 0.651 121.348 120.400 0.495 0.000 2.032 298 K HA -0.215 4.096 4.320 -0.015 0.000 0.209 298 K C 2.321 179.129 176.600 0.346 0.000 1.048 298 K CA 1.876 58.484 56.287 0.535 0.000 0.927 298 K CB -0.396 32.419 32.500 0.524 0.000 0.712 298 K HN 0.761 nan 8.250 nan 0.000 0.441 299 Q N 0.231 120.183 119.800 0.253 0.000 2.045 299 Q HA -0.250 4.082 4.340 -0.015 0.000 0.206 299 Q C 2.286 178.370 176.000 0.140 0.000 0.991 299 Q CA 2.173 58.076 55.803 0.166 0.000 0.851 299 Q CB -0.071 28.747 28.738 0.134 0.000 0.911 299 Q HN 0.437 nan 8.270 nan 0.000 0.418 300 Q N -0.499 119.406 119.800 0.176 0.000 2.061 300 Q HA -0.192 4.139 4.340 -0.015 0.000 0.204 300 Q C 1.873 177.945 176.000 0.120 0.000 0.984 300 Q CA 1.502 57.394 55.803 0.148 0.000 0.846 300 Q CB -0.260 28.600 28.738 0.202 0.000 0.902 300 Q HN 0.324 nan 8.270 nan 0.000 0.421 301 F N 0.727 120.679 119.950 0.003 0.000 2.146 301 F HA -0.185 4.333 4.527 -0.015 0.000 0.298 301 F C 1.721 177.344 175.800 -0.295 0.000 1.096 301 F CA 0.817 58.696 58.000 -0.203 0.000 1.275 301 F CB 0.004 38.776 39.000 -0.380 0.000 1.008 301 F HN 0.025 nan 8.300 nan 0.000 0.480 302 L N -0.291 120.868 121.223 -0.106 0.000 2.141 302 L HA -0.124 4.207 4.340 -0.015 0.000 0.209 302 L C 2.745 179.509 176.870 -0.177 0.000 1.094 302 L CA 1.794 56.537 54.840 -0.162 0.000 0.763 302 L CB -1.530 40.554 42.059 0.041 0.000 0.908 302 L HN 0.280 nan 8.230 nan 0.000 0.437 303 S N -0.264 115.370 115.700 -0.110 0.000 2.419 303 S HA -0.098 4.363 4.470 -0.015 0.000 0.233 303 S C 1.620 176.141 174.600 -0.132 0.000 1.016 303 S CA 1.132 59.280 58.200 -0.086 0.000 0.974 303 S CB -0.217 62.962 63.200 -0.034 0.000 0.786 303 S HN 0.522 nan 8.310 nan 0.000 0.492 304 I N -1.402 119.038 120.570 -0.216 0.000 3.914 304 I HA 0.393 4.554 4.170 -0.015 0.000 0.333 304 I C 0.386 176.328 176.117 -0.291 0.000 1.449 304 I CA -0.115 61.060 61.300 -0.208 0.000 1.135 304 I CB -0.834 37.061 38.000 -0.175 0.000 1.073 304 I HN 0.290 nan 8.210 nan 0.000 0.401 305 N N 2.241 120.728 118.700 -0.355 0.000 2.740 305 N HA -0.181 4.550 4.740 -0.015 0.000 0.248 305 N C 0.889 176.046 175.510 -0.589 0.000 1.062 305 N CA 0.223 53.053 53.050 -0.367 0.000 0.704 305 N CB -0.934 37.428 38.487 -0.208 0.000 0.968 305 N HN 0.937 nan 8.380 nan 0.000 0.547 306 G N -0.380 107.718 108.800 -1.170 0.000 2.581 306 G HA2 -0.336 3.615 3.960 -0.015 0.000 0.291 306 G HA3 -0.336 3.615 3.960 -0.015 0.000 0.291 306 G C -0.247 174.152 174.900 -0.834 0.000 1.277 306 G CA 0.534 44.412 45.100 -2.037 0.000 0.959 306 G HN 0.317 nan 8.290 nan 0.000 0.554 307 F N 2.685 122.367 119.950 -0.445 0.000 2.440 307 F HA 0.604 5.123 4.527 -0.013 0.000 0.328 307 F C -1.149 174.552 175.800 -0.166 0.000 1.070 307 F CA -2.371 55.480 58.000 -0.247 0.000 1.011 307 F CB 0.783 39.664 39.000 -0.199 0.000 1.226 307 F HN 0.350 nan 8.300 nan 0.000 0.491 308 P HA 0.081 nan 4.420 nan 0.000 0.270 308 P C -0.403 176.942 177.300 0.074 0.000 1.223 308 P CA -0.002 63.163 63.100 0.108 0.000 0.785 308 P CB 1.169 33.017 31.700 0.246 0.000 0.923 309 N N 0.756 119.486 118.700 0.050 0.000 2.227 309 N HA 0.040 4.772 4.740 -0.015 0.000 0.196 309 N C 0.267 175.730 175.510 -0.078 0.000 1.142 309 N CA 0.272 53.303 53.050 -0.032 0.000 0.887 309 N CB 0.045 38.539 38.487 0.012 0.000 1.022 309 N HN 0.484 nan 8.380 nan 0.000 0.500 310 N N 0.004 118.713 118.700 0.015 0.000 2.327 310 N HA 0.087 4.818 4.740 -0.015 0.000 0.231 310 N C -1.016 174.423 175.510 -0.120 0.000 1.130 310 N CA -0.082 52.978 53.050 0.017 0.000 0.845 310 N CB 0.176 38.681 38.487 0.030 0.000 1.073 310 N HN 0.091 nan 8.380 nan 0.000 0.496 311 Y N 0.222 120.392 120.300 -0.217 0.000 2.491 311 Y HA 0.288 4.829 4.550 -0.016 0.000 0.334 311 Y C -0.803 174.938 175.900 -0.264 0.000 0.969 311 Y CA -0.989 57.025 58.100 -0.144 0.000 1.241 311 Y CB 0.195 38.562 38.460 -0.155 0.000 1.105 311 Y HN 0.060 nan 8.280 nan 0.000 0.503 312 W N 2.675 124.024 121.300 0.082 0.000 2.429 312 W HA 0.639 5.289 4.660 -0.016 0.000 0.314 312 W C 0.417 177.006 176.519 0.117 0.000 1.062 312 W CA -0.347 57.050 57.345 0.086 0.000 1.211 312 W CB 1.537 31.029 29.460 0.054 0.000 1.305 312 W HN 0.833 nan 8.180 nan 0.000 0.476 313 G N 1.812 110.820 108.800 0.347 0.000 2.631 313 G HA2 -0.207 3.745 3.960 -0.015 0.000 0.504 313 G HA3 -0.207 3.745 3.960 -0.015 0.000 0.504 313 G C -1.578 173.505 174.900 0.306 0.000 1.306 313 G CA -1.223 44.068 45.100 0.319 0.000 0.897 313 G HN 0.642 nan 8.290 nan 0.000 0.520 314 W N 1.077 122.462 121.300 0.142 0.000 2.251 314 W HA 0.564 5.213 4.660 -0.019 0.000 0.329 314 W C 0.819 177.383 176.519 0.075 0.000 1.234 314 W CA 1.868 59.282 57.345 0.115 0.000 1.228 314 W CB 0.932 30.447 29.460 0.091 0.000 1.135 314 W HN 2.427 nan 8.180 nan 0.000 0.576 315 G N 2.420 110.554 108.800 -1.109 0.000 2.705 315 G HA2 0.371 4.323 3.960 -0.015 0.000 0.686 315 G HA3 0.371 4.323 3.960 -0.015 0.000 0.686 315 G C 0.594 175.191 174.900 -0.505 0.000 1.285 315 G CA 0.141 44.571 45.100 -1.116 0.000 0.800 315 G HN 2.125 nan 8.290 nan 0.000 0.611 316 G N 0.585 109.100 108.800 -0.474 0.000 2.435 316 G HA2 -0.238 3.713 3.960 -0.015 0.000 0.245 316 G HA3 -0.238 3.713 3.960 -0.015 0.000 0.245 316 G C 1.504 176.086 174.900 -0.531 0.000 1.073 316 G CA 1.575 46.485 45.100 -0.317 0.000 0.638 316 G HN 2.285 nan 8.290 nan 0.000 0.521 317 E N 2.177 121.919 120.200 -0.764 0.000 2.118 317 E HA -0.180 4.161 4.350 -0.015 0.000 0.195 317 E C 1.834 178.071 176.600 -0.605 0.000 0.992 317 E CA 2.204 57.970 56.400 -1.057 0.000 0.804 317 E CB -0.780 28.457 29.700 -0.772 0.000 0.741 317 E HN 0.598 nan 8.360 nan 0.000 0.458 318 D N 1.192 121.345 120.400 -0.411 0.000 2.219 318 D HA -0.176 4.456 4.640 -0.015 0.000 0.205 318 D C 1.293 177.489 176.300 -0.172 0.000 0.970 318 D CA 1.032 54.865 54.000 -0.277 0.000 0.851 318 D CB -0.458 40.215 40.800 -0.211 0.000 0.943 318 D HN 0.217 nan 8.370 nan 0.000 0.488 319 D N 0.814 121.108 120.400 -0.176 0.000 2.149 319 D HA -0.138 4.493 4.640 -0.015 0.000 0.201 319 D C 1.594 177.847 176.300 -0.080 0.000 0.972 319 D CA 1.038 54.989 54.000 -0.082 0.000 0.835 319 D CB -0.321 40.439 40.800 -0.067 0.000 0.966 319 D HN 0.289 nan 8.370 nan 0.000 0.476 320 D N 0.754 121.038 120.400 -0.193 0.000 2.123 320 D HA -0.115 4.517 4.640 -0.015 0.000 0.196 320 D C 2.166 178.394 176.300 -0.119 0.000 0.992 320 D CA 0.717 54.640 54.000 -0.129 0.000 0.833 320 D CB -0.075 40.574 40.800 -0.252 0.000 0.954 320 D HN 0.104 nan 8.370 nan 0.000 0.455 321 I N -0.403 120.039 120.570 -0.213 0.000 2.286 321 I HA -0.240 3.921 4.170 -0.015 0.000 0.248 321 I C 1.900 177.867 176.117 -0.251 0.000 1.115 321 I CA 0.826 61.990 61.300 -0.226 0.000 1.392 321 I CB -0.322 37.445 38.000 -0.388 0.000 1.065 321 I HN 0.182 nan 8.210 nan 0.000 0.418 322 Y N 2.183 122.261 120.300 -0.369 0.000 2.145 322 Y HA -0.286 4.257 4.550 -0.012 0.000 0.286 322 Y C 2.401 178.087 175.900 -0.358 0.000 1.145 322 Y CA 1.750 59.573 58.100 -0.462 0.000 1.148 322 Y CB -0.243 38.021 38.460 -0.327 0.000 0.981 322 Y HN 0.198 nan 8.280 nan 0.000 0.507 323 N N 0.411 119.050 118.700 -0.101 0.000 2.205 323 N HA -0.163 4.568 4.740 -0.015 0.000 0.186 323 N C 1.819 177.157 175.510 -0.286 0.000 1.015 323 N CA 1.492 54.380 53.050 -0.269 0.000 0.862 323 N CB -0.358 38.074 38.487 -0.092 0.000 0.986 323 N HN 0.468 nan 8.380 nan 0.000 0.429 324 R N 0.632 121.068 120.500 -0.107 0.000 2.062 324 R HA 0.043 4.374 4.340 -0.015 0.000 0.231 324 R C 2.333 178.559 176.300 -0.124 0.000 1.136 324 R CA 0.838 56.931 56.100 -0.011 0.000 0.948 324 R CB -0.547 29.732 30.300 -0.036 0.000 0.845 324 R HN 0.188 nan 8.270 nan 0.000 0.430 325 L N 0.388 121.442 121.223 -0.282 0.000 2.081 325 L HA -0.215 4.117 4.340 -0.015 0.000 0.212 325 L C 2.678 179.351 176.870 -0.328 0.000 1.080 325 L CA 1.324 55.973 54.840 -0.319 0.000 0.754 325 L CB -0.664 41.090 42.059 -0.508 0.000 0.893 325 L HN 0.291 nan 8.230 nan 0.000 0.433 326 A N 0.014 122.559 122.820 -0.459 0.000 1.854 326 A HA -0.147 4.165 4.320 -0.015 0.000 0.214 326 A C 2.067 179.501 177.584 -0.251 0.000 1.192 326 A CA 1.152 52.924 52.037 -0.442 0.000 0.611 326 A CB -0.934 17.700 19.000 -0.611 0.000 0.832 326 A HN 0.324 nan 8.150 nan 0.000 0.442 327 F N -0.527 119.334 119.950 -0.147 0.000 2.373 327 F HA -0.113 4.406 4.527 -0.014 0.000 0.300 327 F C 1.986 177.731 175.800 -0.093 0.000 1.080 327 F CA 0.512 58.453 58.000 -0.099 0.000 1.417 327 F CB 0.179 39.130 39.000 -0.082 0.000 1.070 327 F HN 0.039 nan 8.300 nan 0.000 0.546 328 R N 0.338 120.866 120.500 0.048 0.000 2.515 328 R HA 0.207 4.538 4.340 -0.015 0.000 0.294 328 R C 1.209 177.496 176.300 -0.022 0.000 1.021 328 R CA 0.369 56.473 56.100 0.006 0.000 1.081 328 R CB -0.393 29.894 30.300 -0.022 0.000 1.263 328 R HN 0.272 nan 8.270 nan 0.000 0.557 329 G N 1.242 110.022 108.800 -0.033 0.000 2.168 329 G HA2 -0.316 3.635 3.960 -0.015 0.000 0.257 329 G HA3 -0.316 3.635 3.960 -0.015 0.000 0.257 329 G C 0.217 175.082 174.900 -0.058 0.000 0.997 329 G CA 0.601 45.676 45.100 -0.041 0.000 0.708 329 G HN 0.268 nan 8.290 nan 0.000 0.520 330 M N 0.573 120.117 119.600 -0.093 0.000 2.528 330 M HA 0.588 5.060 4.480 -0.015 0.000 0.318 330 M C 0.557 176.769 176.300 -0.146 0.000 1.195 330 M CA -0.341 54.904 55.300 -0.093 0.000 1.000 330 M CB 2.021 34.567 32.600 -0.089 0.000 1.615 330 M HN 0.439 nan 8.290 nan 0.000 0.469 331 S N 0.253 115.887 115.700 -0.109 0.000 2.542 331 S HA 0.684 5.145 4.470 -0.015 0.000 0.293 331 S C -0.678 173.865 174.600 -0.095 0.000 1.089 331 S CA -1.037 57.088 58.200 -0.125 0.000 0.961 331 S CB 1.477 64.636 63.200 -0.067 0.000 1.062 331 S HN 0.430 nan 8.310 nan 0.000 0.483 332 V N 2.540 122.392 119.914 -0.104 0.000 2.555 332 V HA 0.478 4.589 4.120 -0.015 0.000 0.286 332 V C 0.673 176.792 176.094 0.040 0.000 1.044 332 V CA -0.159 62.138 62.300 -0.005 0.000 1.026 332 V CB 1.183 33.038 31.823 0.055 0.000 0.981 332 V HN 1.007 nan 8.190 nan 0.000 0.480 333 S N 6.238 121.965 115.700 0.046 0.000 2.549 333 S HA 0.788 5.249 4.470 -0.015 0.000 0.297 333 S C -0.483 174.085 174.600 -0.054 0.000 1.115 333 S CA -0.774 57.406 58.200 -0.034 0.000 1.059 333 S CB 0.890 64.024 63.200 -0.110 0.000 1.046 333 S HN 0.763 nan 8.310 nan 0.000 0.506 334 R N 2.122 122.567 120.500 -0.091 0.000 2.707 334 R HA 0.531 4.862 4.340 -0.015 0.000 0.272 334 R C -2.762 173.463 176.300 -0.124 0.000 1.011 334 R CA -1.683 54.361 56.100 -0.093 0.000 0.893 334 R CB 1.635 31.939 30.300 0.007 0.000 1.233 334 R HN 0.536 nan 8.270 nan 0.000 0.464 335 P HA 0.078 nan 4.420 nan 0.000 0.279 335 P C -0.960 176.312 177.300 -0.047 0.000 1.252 335 P CA -0.577 62.473 63.100 -0.083 0.000 0.811 335 P CB 0.619 32.281 31.700 -0.062 0.000 1.035 336 N N -0.124 118.556 118.700 -0.033 0.000 2.326 336 N HA 0.032 4.763 4.740 -0.015 0.000 0.239 336 N C 1.029 176.529 175.510 -0.017 0.000 1.301 336 N CA -0.445 52.593 53.050 -0.021 0.000 0.909 336 N CB 0.440 38.914 38.487 -0.022 0.000 1.156 336 N HN 0.370 nan 8.380 nan 0.000 0.462 337 A N 0.632 123.450 122.820 -0.004 0.000 2.131 337 A HA -0.059 4.252 4.320 -0.015 0.000 0.220 337 A C 1.980 179.552 177.584 -0.019 0.000 1.158 337 A CA 0.973 53.015 52.037 0.009 0.000 0.665 337 A CB -0.510 18.509 19.000 0.031 0.000 0.795 337 A HN 0.524 nan 8.150 nan 0.000 0.460 338 V N -0.441 119.448 119.914 -0.041 0.000 2.374 338 V HA -0.105 4.006 4.120 -0.015 0.000 0.241 338 V C 2.242 178.288 176.094 -0.080 0.000 1.034 338 V CA 1.502 63.756 62.300 -0.076 0.000 1.037 338 V CB -0.503 31.276 31.823 -0.073 0.000 0.682 338 V HN 0.553 nan 8.190 nan 0.000 0.463 339 I N 1.181 121.719 120.570 -0.053 0.000 2.614 339 I HA -0.081 4.080 4.170 -0.015 0.000 0.258 339 I C 2.045 178.154 176.117 -0.014 0.000 1.189 339 I CA 1.448 62.732 61.300 -0.027 0.000 1.462 339 I CB -0.432 37.562 38.000 -0.010 0.000 1.092 339 I HN 0.415 nan 8.210 nan 0.000 0.442 340 G N 0.977 109.761 108.800 -0.026 0.000 3.371 340 G HA2 0.070 4.021 3.960 -0.015 0.000 0.248 340 G HA3 0.070 4.021 3.960 -0.015 0.000 0.248 340 G C 0.446 175.343 174.900 -0.005 0.000 1.161 340 G CA -0.366 44.723 45.100 -0.019 0.000 0.796 340 G HN 0.136 nan 8.290 nan 0.000 0.539 341 K N 0.142 120.516 120.400 -0.043 0.000 2.436 341 K HA 0.319 4.630 4.320 -0.015 0.000 0.275 341 K C -0.647 175.962 176.600 0.015 0.000 0.999 341 K CA 0.120 56.372 56.287 -0.058 0.000 0.980 341 K CB 1.063 33.383 32.500 -0.300 0.000 0.919 341 K HN 0.075 nan 8.250 nan 0.000 0.484 342 C N 1.769 121.150 119.300 0.134 0.000 2.880 342 C HA 0.399 4.851 4.460 -0.015 0.000 0.320 342 C C -0.233 174.871 174.990 0.189 0.000 1.176 342 C CA -0.937 58.157 59.018 0.126 0.000 1.390 342 C CB 1.953 29.766 27.740 0.122 0.000 1.846 342 C HN 0.799 nan 8.230 nan 0.000 0.478 343 R N 1.882 122.458 120.500 0.127 0.000 2.604 343 R HA 0.728 5.059 4.340 -0.015 0.000 0.287 343 R C -0.791 175.595 176.300 0.144 0.000 0.970 343 R CA -0.536 55.650 56.100 0.144 0.000 0.946 343 R CB 1.833 32.198 30.300 0.108 0.000 1.127 343 R HN 0.700 nan 8.270 nan 0.000 0.473 344 M N 4.003 123.650 119.600 0.079 0.000 2.326 344 M HA 0.402 4.874 4.480 -0.015 0.000 0.306 344 M C -1.093 175.109 176.300 -0.164 0.000 1.054 344 M CA -0.723 54.558 55.300 -0.032 0.000 0.922 344 M CB 1.506 34.057 32.600 -0.082 0.000 1.632 344 M HN 0.565 nan 8.290 nan 0.000 0.436 345 I N 4.563 124.864 120.570 -0.449 0.000 2.494 345 I HA 0.146 4.307 4.170 -0.015 0.000 0.289 345 I C 0.291 176.129 176.117 -0.465 0.000 1.106 345 I CA -0.406 60.456 61.300 -0.731 0.000 1.369 345 I CB -0.023 37.292 38.000 -1.141 0.000 1.410 345 I HN 0.639 nan 8.210 nan 0.000 0.523 346 R N 4.818 125.092 120.500 -0.378 0.000 2.679 346 R HA 0.395 4.727 4.340 -0.015 0.000 0.269 346 R C -0.651 175.411 176.300 -0.396 0.000 1.076 346 R CA -0.020 55.778 56.100 -0.503 0.000 1.160 346 R CB 0.432 30.551 30.300 -0.302 0.000 1.054 346 R HN 0.737 nan 8.270 nan 0.000 0.507 347 H N -3.237 115.814 119.070 -0.032 0.000 3.037 347 H HA 0.397 4.944 4.556 -0.015 0.000 0.336 347 H C -1.089 174.224 175.328 -0.025 0.000 1.323 347 H CA -0.970 55.086 56.048 0.014 0.000 1.159 347 H CB 0.288 30.116 29.762 0.110 0.000 1.882 347 H HN 0.397 nan 8.280 nan 0.000 0.535 348 S N 1.014 116.802 115.700 0.146 0.000 2.549 348 S HA 0.077 4.538 4.470 -0.015 0.000 0.286 348 S C 0.561 175.202 174.600 0.068 0.000 1.314 348 S CA -0.508 57.731 58.200 0.064 0.000 1.062 348 S CB 0.253 63.467 63.200 0.023 0.000 0.865 348 S HN 0.690 nan 8.310 nan 0.000 0.498 349 R N 1.429 121.940 120.500 0.018 0.000 2.619 349 R HA -0.102 4.229 4.340 -0.015 0.000 0.268 349 R C -0.539 175.728 176.300 -0.053 0.000 0.990 349 R CA 0.277 56.362 56.100 -0.025 0.000 1.092 349 R CB 0.178 30.442 30.300 -0.060 0.000 0.935 349 R HN 0.540 nan 8.270 nan 0.000 0.415 350 D N 2.664 123.010 120.400 -0.090 0.000 2.380 350 D HA 0.098 4.730 4.640 -0.015 0.000 0.230 350 D C 0.035 176.299 176.300 -0.059 0.000 1.154 350 D CA -0.155 53.779 54.000 -0.110 0.000 0.859 350 D CB 1.088 41.773 40.800 -0.191 0.000 1.045 350 D HN 0.471 nan 8.370 nan 0.000 0.495 351 K N 2.044 122.419 120.400 -0.042 0.000 2.585 351 K HA -0.047 4.264 4.320 -0.015 0.000 0.194 351 K C 0.821 177.427 176.600 0.011 0.000 1.037 351 K CA 0.740 57.019 56.287 -0.012 0.000 0.964 351 K CB 0.297 32.789 32.500 -0.012 0.000 0.787 351 K HN 0.280 nan 8.250 nan 0.000 0.488 352 K N 0.383 120.786 120.400 0.004 0.000 2.455 352 K HA 0.078 4.389 4.320 -0.015 0.000 0.206 352 K C -0.102 176.558 176.600 0.100 0.000 1.027 352 K CA -0.032 56.284 56.287 0.049 0.000 1.113 352 K CB 0.424 32.943 32.500 0.032 0.000 0.850 352 K HN -0.060 nan 8.250 nan 0.000 0.503 353 N N 1.548 120.301 118.700 0.088 0.000 2.620 353 N HA 0.011 4.742 4.740 -0.015 0.000 0.277 353 N C -1.128 174.487 175.510 0.175 0.000 1.726 353 N CA -0.026 53.128 53.050 0.173 0.000 0.840 353 N CB 0.444 39.003 38.487 0.121 0.000 1.379 353 N HN -0.054 nan 8.380 nan 0.000 0.506 354 E N 0.540 120.830 120.200 0.151 0.000 2.418 354 E HA 0.153 4.494 4.350 -0.015 0.000 0.261 354 E C -2.256 174.477 176.600 0.221 0.000 1.070 354 E CA -1.333 55.147 56.400 0.132 0.000 0.931 354 E CB 0.169 29.933 29.700 0.107 0.000 0.954 354 E HN 0.309 nan 8.360 nan 0.000 0.439 355 P HA -0.062 nan 4.420 nan 0.000 0.262 355 P C -0.126 177.327 177.300 0.256 0.000 1.199 355 P CA 0.120 63.422 63.100 0.336 0.000 0.763 355 P CB 0.204 32.056 31.700 0.253 0.000 0.790 356 N N 5.864 124.713 118.700 0.247 0.000 2.427 356 N HA 0.016 4.747 4.740 -0.015 0.000 0.269 356 N C -1.545 174.034 175.510 0.115 0.000 1.235 356 N CA -1.732 51.418 53.050 0.166 0.000 0.934 356 N CB 0.176 38.753 38.487 0.149 0.000 1.121 356 N HN 0.194 nan 8.380 nan 0.000 0.480 357 P HA -0.092 nan 4.420 nan 0.000 0.220 357 P C 0.451 177.857 177.300 0.177 0.000 1.148 357 P CA 1.308 64.512 63.100 0.174 0.000 0.803 357 P CB 0.288 32.073 31.700 0.141 0.000 0.782 358 Q N -0.665 119.199 119.800 0.107 0.000 2.424 358 Q HA 0.020 4.351 4.340 -0.015 0.000 0.204 358 Q C 2.168 178.199 176.000 0.052 0.000 0.933 358 Q CA 0.083 55.937 55.803 0.085 0.000 0.929 358 Q CB -0.321 28.434 28.738 0.029 0.000 1.037 358 Q HN 0.380 nan 8.270 nan 0.000 0.511 359 R N 0.661 121.149 120.500 -0.019 0.000 2.119 359 R HA -0.187 4.144 4.340 -0.015 0.000 0.246 359 R C 1.463 177.740 176.300 -0.040 0.000 1.146 359 R CA 1.788 57.856 56.100 -0.052 0.000 0.962 359 R CB -0.912 29.278 30.300 -0.182 0.000 0.863 359 R HN 0.177 nan 8.270 nan 0.000 0.442 360 F N 2.140 122.145 119.950 0.092 0.000 2.161 360 F HA -0.151 4.368 4.527 -0.014 0.000 0.300 360 F C 2.162 178.010 175.800 0.080 0.000 1.089 360 F CA 1.505 59.548 58.000 0.071 0.000 1.282 360 F CB -0.217 38.816 39.000 0.055 0.000 1.010 360 F HN 0.062 nan 8.300 nan 0.000 0.485 361 D N -0.144 120.422 120.400 0.276 0.000 2.183 361 D HA -0.040 4.591 4.640 -0.015 0.000 0.205 361 D C 2.243 178.706 176.300 0.272 0.000 0.962 361 D CA 0.683 54.829 54.000 0.243 0.000 0.849 361 D CB -0.344 40.571 40.800 0.192 0.000 0.978 361 D HN 0.305 nan 8.370 nan 0.000 0.488 362 R N 1.047 121.650 120.500 0.171 0.000 2.092 362 R HA -0.013 4.319 4.340 -0.015 0.000 0.231 362 R C 2.566 179.018 176.300 0.252 0.000 1.119 362 R CA 0.763 56.948 56.100 0.143 0.000 0.970 362 R CB -0.427 29.774 30.300 -0.165 0.000 0.864 362 R HN 0.330 nan 8.270 nan 0.000 0.440 363 I N -2.212 118.500 120.570 0.238 0.000 3.176 363 I HA 0.074 4.235 4.170 -0.015 0.000 0.275 363 I C 1.758 177.946 176.117 0.118 0.000 1.298 363 I CA 0.934 62.350 61.300 0.192 0.000 1.445 363 I CB -0.190 37.875 38.000 0.109 0.000 1.075 363 I HN -0.067 nan 8.210 nan 0.000 0.482 364 A N 0.349 123.209 122.820 0.067 0.000 2.251 364 A HA 0.086 4.397 4.320 -0.015 0.000 0.209 364 A C 1.140 178.502 177.584 -0.370 0.000 1.187 364 A CA 0.381 52.337 52.037 -0.136 0.000 0.823 364 A CB -0.802 18.067 19.000 -0.217 0.000 0.846 364 A HN 0.642 nan 8.150 nan 0.000 0.486 365 H N -1.969 117.168 119.070 0.112 0.000 2.785 365 H HA 0.128 4.677 4.556 -0.012 0.000 0.268 365 H C 1.606 176.977 175.328 0.073 0.000 1.153 365 H CA 0.584 56.677 56.048 0.075 0.000 1.111 365 H CB 0.309 30.094 29.762 0.038 0.000 1.633 365 H HN 0.307 nan 8.280 nan 0.000 0.576 366 T N 0.727 115.412 114.554 0.219 0.000 2.649 366 T HA -0.309 4.032 4.350 -0.015 0.000 0.268 366 T C 2.042 176.780 174.700 0.064 0.000 1.036 366 T CA 1.968 64.196 62.100 0.215 0.000 1.157 366 T CB -0.010 69.056 68.868 0.331 0.000 0.861 366 T HN 0.209 nan 8.240 nan 0.000 0.445 367 K N 1.338 121.656 120.400 -0.136 0.000 2.089 367 K HA -0.201 4.110 4.320 -0.015 0.000 0.210 367 K C 2.080 178.475 176.600 -0.341 0.000 1.048 367 K CA 1.871 57.688 56.287 -0.783 0.000 0.926 367 K CB -0.253 31.583 32.500 -1.106 0.000 0.714 367 K HN 0.565 nan 8.250 nan 0.000 0.448 368 E N -1.351 118.765 120.200 -0.140 0.000 2.042 368 E HA -0.062 4.279 4.350 -0.015 0.000 0.189 368 E C 1.917 178.492 176.600 -0.041 0.000 0.974 368 E CA 1.540 57.898 56.400 -0.071 0.000 0.806 368 E CB -0.171 29.530 29.700 0.003 0.000 0.769 368 E HN 0.569 nan 8.360 nan 0.000 0.451 369 T N 0.370 114.927 114.554 0.006 0.000 2.995 369 T HA -0.126 4.215 4.350 -0.015 0.000 0.269 369 T C 2.048 176.752 174.700 0.007 0.000 1.091 369 T CA 1.072 63.181 62.100 0.015 0.000 1.128 369 T CB -0.387 68.511 68.868 0.050 0.000 0.891 369 T HN 0.216 nan 8.240 nan 0.000 0.492 370 M N 0.254 119.854 119.600 0.000 0.000 2.446 370 M HA 0.185 4.656 4.480 -0.015 0.000 0.263 370 M C 1.854 178.124 176.300 -0.049 0.000 1.066 370 M CA 1.341 56.633 55.300 -0.015 0.000 1.087 370 M CB -0.859 31.737 32.600 -0.008 0.000 1.406 370 M HN 0.146 nan 8.290 nan 0.000 0.459 371 L N 0.609 121.800 121.223 -0.053 0.000 2.240 371 L HA -0.026 4.306 4.340 -0.015 0.000 0.211 371 L C 2.412 179.256 176.870 -0.043 0.000 1.106 371 L CA 1.191 55.997 54.840 -0.057 0.000 0.793 371 L CB -0.249 41.772 42.059 -0.062 0.000 0.927 371 L HN 0.559 nan 8.230 nan 0.000 0.446 372 S N -3.209 112.473 115.700 -0.030 0.000 2.506 372 S HA 0.051 4.512 4.470 -0.015 0.000 0.219 372 S C 0.326 174.920 174.600 -0.009 0.000 1.031 372 S CA -0.382 57.806 58.200 -0.019 0.000 0.911 372 S CB 0.256 63.447 63.200 -0.015 0.000 0.812 372 S HN 0.231 nan 8.310 nan 0.000 0.497 373 D N 0.479 120.875 120.400 -0.006 0.000 2.462 373 D HA 0.663 5.294 4.640 -0.015 0.000 0.245 373 D C 0.112 176.404 176.300 -0.012 0.000 1.122 373 D CA 0.112 54.116 54.000 0.007 0.000 0.864 373 D CB 1.024 41.841 40.800 0.028 0.000 1.098 373 D HN 0.340 nan 8.370 nan 0.000 0.541 374 G N 2.408 111.189 108.800 -0.032 0.000 2.435 374 G HA2 -0.013 3.939 3.960 -0.015 0.000 0.228 374 G HA3 -0.013 3.939 3.960 -0.015 0.000 0.228 374 G C 0.350 175.194 174.900 -0.094 0.000 1.198 374 G CA -0.390 44.655 45.100 -0.091 0.000 0.948 374 G HN 0.447 nan 8.290 nan 0.000 0.487 375 L N 1.050 122.167 121.223 -0.177 0.000 2.013 375 L HA -0.152 4.179 4.340 -0.015 0.000 0.212 375 L C 2.921 179.781 176.870 -0.017 0.000 1.073 375 L CA 2.776 57.556 54.840 -0.100 0.000 0.753 375 L CB -0.396 41.564 42.059 -0.165 0.000 0.890 375 L HN 0.750 nan 8.230 nan 0.000 0.432 376 N N -0.824 117.853 118.700 -0.038 0.000 2.430 376 N HA -0.185 4.547 4.740 -0.015 0.000 0.186 376 N C 1.254 176.771 175.510 0.012 0.000 1.032 376 N CA 1.455 54.501 53.050 -0.007 0.000 0.893 376 N CB -0.574 37.899 38.487 -0.023 0.000 0.957 376 N HN 0.389 nan 8.380 nan 0.000 0.442 377 S N -1.387 114.322 115.700 0.015 0.000 2.663 377 S HA 0.252 4.713 4.470 -0.015 0.000 0.243 377 S C 0.091 174.730 174.600 0.065 0.000 1.009 377 S CA -0.921 57.300 58.200 0.034 0.000 0.988 377 S CB -0.533 62.683 63.200 0.027 0.000 0.896 377 S HN 0.233 nan 8.310 nan 0.000 0.502 378 L N 3.908 125.182 121.223 0.085 0.000 2.369 378 L HA 0.568 4.899 4.340 -0.015 0.000 0.279 378 L C -0.167 176.823 176.870 0.200 0.000 1.108 378 L CA 0.690 55.620 54.840 0.149 0.000 0.852 378 L CB 0.532 42.694 42.059 0.172 0.000 1.169 378 L HN 0.421 nan 8.230 nan 0.000 0.452 379 T N 2.536 117.219 114.554 0.215 0.000 2.876 379 T HA 0.785 5.127 4.350 -0.015 0.000 0.289 379 T C -0.787 174.085 174.700 0.286 0.000 1.014 379 T CA -0.501 61.693 62.100 0.156 0.000 0.986 379 T CB 1.495 70.414 68.868 0.085 0.000 1.021 379 T HN 0.684 nan 8.240 nan 0.000 0.458 380 Y N -0.437 119.902 120.300 0.065 0.000 2.702 380 Y HA 0.697 5.238 4.550 -0.014 0.000 0.336 380 Y C -1.840 174.100 175.900 0.066 0.000 1.203 380 Y CA -1.694 56.450 58.100 0.072 0.000 1.072 380 Y CB 1.413 39.915 38.460 0.070 0.000 1.327 380 Y HN 0.696 nan 8.280 nan 0.000 0.456 381 M N 2.869 122.578 119.600 0.182 0.000 2.190 381 M HA 0.486 4.957 4.480 -0.015 0.000 0.312 381 M C -1.413 174.993 176.300 0.177 0.000 0.990 381 M CA -1.052 54.296 55.300 0.080 0.000 0.927 381 M CB 2.234 34.872 32.600 0.064 0.000 1.571 381 M HN 0.536 nan 8.290 nan 0.000 0.427 382 V N 5.286 125.292 119.914 0.153 0.000 2.415 382 V HA 0.053 4.164 4.120 -0.015 0.000 0.267 382 V C 1.045 177.209 176.094 0.117 0.000 1.042 382 V CA 0.249 62.657 62.300 0.179 0.000 1.000 382 V CB 0.351 32.277 31.823 0.172 0.000 1.015 382 V HN 0.858 nan 8.190 nan 0.000 0.478 383 L N 3.531 124.826 121.223 0.120 0.000 2.446 383 L HA 0.347 4.678 4.340 -0.015 0.000 0.219 383 L C 0.870 177.789 176.870 0.081 0.000 1.116 383 L CA 0.611 55.507 54.840 0.093 0.000 0.844 383 L CB 0.121 42.238 42.059 0.098 0.000 0.970 383 L HN 0.792 nan 8.230 nan 0.000 0.457 384 E N -0.588 119.667 120.200 0.091 0.000 2.472 384 E HA 0.274 4.615 4.350 -0.015 0.000 0.290 384 E C -1.843 174.804 176.600 0.078 0.000 1.059 384 E CA -0.447 55.996 56.400 0.072 0.000 0.861 384 E CB 1.868 31.608 29.700 0.067 0.000 1.213 384 E HN -0.249 nan 8.360 nan 0.000 0.425 385 V N 4.077 124.022 119.914 0.051 0.000 2.407 385 V HA 0.357 4.468 4.120 -0.015 0.000 0.291 385 V C -0.689 175.396 176.094 -0.015 0.000 1.018 385 V CA -0.540 61.789 62.300 0.048 0.000 0.842 385 V CB 1.499 33.356 31.823 0.057 0.000 0.996 385 V HN 0.588 nan 8.190 nan 0.000 0.426 386 Q N 5.079 124.856 119.800 -0.038 0.000 2.333 386 Q HA 0.572 4.904 4.340 -0.015 0.000 0.265 386 Q C -0.829 175.013 176.000 -0.264 0.000 0.989 386 Q CA -0.848 54.833 55.803 -0.204 0.000 0.842 386 Q CB 2.407 30.992 28.738 -0.255 0.000 1.262 386 Q HN 0.483 nan 8.270 nan 0.000 0.451 387 R N 2.828 123.132 120.500 -0.327 0.000 2.215 387 R HA 0.341 4.672 4.340 -0.015 0.000 0.337 387 R C -0.958 175.106 176.300 -0.393 0.000 1.010 387 R CA -0.332 55.608 56.100 -0.267 0.000 0.871 387 R CB 0.269 30.470 30.300 -0.165 0.000 1.134 387 R HN 0.591 nan 8.270 nan 0.000 0.477 388 Y N 3.058 123.145 120.300 -0.354 0.000 2.432 388 Y HA 0.237 4.778 4.550 -0.015 0.000 0.322 388 Y C -0.905 174.844 175.900 -0.252 0.000 1.246 388 Y CA -2.038 55.828 58.100 -0.390 0.000 1.268 388 Y CB 0.986 38.968 38.460 -0.796 0.000 1.276 388 Y HN 0.345 nan 8.280 nan 0.000 0.499 389 P HA -0.140 nan 4.420 nan 0.000 0.218 389 P C 0.804 178.108 177.300 0.007 0.000 1.149 389 P CA 1.724 64.818 63.100 -0.009 0.000 0.817 389 P CB 0.475 32.174 31.700 -0.002 0.000 0.785 390 L N -2.474 118.792 121.223 0.072 0.000 2.554 390 L HA 0.180 4.511 4.340 -0.015 0.000 0.225 390 L C 0.695 177.827 176.870 0.437 0.000 1.104 390 L CA -0.090 54.867 54.840 0.194 0.000 0.866 390 L CB -0.147 42.070 42.059 0.264 0.000 1.047 390 L HN 0.058 nan 8.230 nan 0.000 0.468 391 Y N -3.952 116.435 120.300 0.145 0.000 2.662 391 Y HA 0.461 5.002 4.550 -0.014 0.000 0.334 391 Y C -0.957 174.980 175.900 0.062 0.000 1.185 391 Y CA -1.328 56.826 58.100 0.090 0.000 1.074 391 Y CB 0.658 39.164 38.460 0.077 0.000 1.330 391 Y HN -0.329 nan 8.280 nan 0.000 0.458 392 T N 3.099 117.706 114.554 0.088 0.000 2.767 392 T HA 0.378 4.720 4.350 -0.015 0.000 0.284 392 T C -0.950 173.874 174.700 0.206 0.000 0.973 392 T CA -0.754 61.352 62.100 0.012 0.000 0.996 392 T CB 0.809 69.570 68.868 -0.178 0.000 0.927 392 T HN 0.631 nan 8.240 nan 0.000 0.456 393 K N 4.147 124.681 120.400 0.224 0.000 2.307 393 K HA 0.545 4.856 4.320 -0.015 0.000 0.263 393 K C -1.061 175.645 176.600 0.176 0.000 0.973 393 K CA -0.671 55.771 56.287 0.258 0.000 0.846 393 K CB 0.643 33.376 32.500 0.389 0.000 1.100 393 K HN 0.562 nan 8.250 nan 0.000 0.438 394 I N 4.205 124.878 120.570 0.172 0.000 2.405 394 I HA 0.138 4.300 4.170 -0.015 0.000 0.280 394 I C -0.312 175.897 176.117 0.154 0.000 1.027 394 I CA -0.722 60.673 61.300 0.158 0.000 1.161 394 I CB 1.834 39.935 38.000 0.169 0.000 1.300 394 I HN 0.542 nan 8.210 nan 0.000 0.463 395 T N 6.272 120.918 114.554 0.152 0.000 2.832 395 T HA 0.429 4.770 4.350 -0.015 0.000 0.296 395 T C 0.111 174.903 174.700 0.154 0.000 0.968 395 T CA -0.331 61.864 62.100 0.158 0.000 1.107 395 T CB 1.083 70.042 68.868 0.152 0.000 0.916 395 T HN 0.438 nan 8.240 nan 0.000 0.517 396 V N 0.410 120.417 119.914 0.155 0.000 3.040 396 V HA 0.680 4.792 4.120 -0.015 0.000 0.312 396 V C -0.909 175.286 176.094 0.168 0.000 1.115 396 V CA -1.159 61.247 62.300 0.176 0.000 0.998 396 V CB 2.474 34.402 31.823 0.176 0.000 1.042 396 V HN 0.682 nan 8.190 nan 0.000 0.433 397 D N 2.036 122.548 120.400 0.186 0.000 2.460 397 D HA 0.405 5.037 4.640 -0.015 0.000 0.232 397 D C 0.645 177.071 176.300 0.210 0.000 1.079 397 D CA -0.382 53.721 54.000 0.173 0.000 0.864 397 D CB 1.577 42.461 40.800 0.140 0.000 1.048 397 D HN 0.793 nan 8.370 nan 0.000 0.523 398 I N 0.919 121.621 120.570 0.219 0.000 3.861 398 I HA 0.418 4.580 4.170 -0.015 0.000 0.329 398 I C 0.969 177.292 176.117 0.343 0.000 1.321 398 I CA -0.299 61.150 61.300 0.249 0.000 1.126 398 I CB -0.059 38.025 38.000 0.139 0.000 1.018 398 I HN 0.438 nan 8.210 nan 0.000 0.407 399 G N 1.999 110.969 108.800 0.283 0.000 2.527 399 G HA2 -0.170 3.781 3.960 -0.015 0.000 0.227 399 G HA3 -0.170 3.781 3.960 -0.015 0.000 0.227 399 G C -0.168 174.822 174.900 0.151 0.000 1.291 399 G CA -0.129 45.105 45.100 0.223 0.000 0.904 399 G HN 0.692 nan 8.290 nan 0.000 0.577 400 T N -1.634 112.863 114.554 -0.094 0.000 2.896 400 T HA 0.687 5.028 4.350 -0.015 0.000 0.297 400 T C -3.223 170.930 174.700 -0.913 0.000 1.108 400 T CA -1.279 60.505 62.100 -0.527 0.000 1.004 400 T CB 2.325 71.020 68.868 -0.288 0.000 1.159 400 T HN 0.529 nan 8.240 nan 0.000 0.499 401 P HA 0.113 nan 4.420 nan 0.000 0.247 401 P C 0.168 177.156 177.300 -0.520 0.000 1.147 401 P CA 0.216 62.486 63.100 -1.384 0.000 0.964 401 P CB -0.288 30.820 31.700 -0.987 0.000 0.944 402 S N 0.000 115.545 115.700 -0.258 0.000 2.498 402 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 402 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 402 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517