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 3ope_1_B DATA FIRST_RESID 2068 DATA SEQUENCE SYKKIRSNVY VDVKPLSXXX XXXXXXXXXX XXXXXXCVDD CLNRMIFAEC DATA SEQUENCE SPNTcPCGEQ cCNQRIQRHE WVQCLERFRA EEKGWGIRTK EPLKAGQFII DATA SEQUENCE EYLGEVVSEQ EFRNRMIEQY HNHSDHYCLN LDSGMVIDSY RMGNEARFIN DATA SEQUENCE HScDPNCEMQ KWSVNGVYRI GLYALKDMPA GTELTYDYNF HSFNVEKQQL DATA SEQUENCE cKcGFEKcRG II 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 2068 S HA 0.000 nan 4.470 nan 0.000 0.327 2068 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2068 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 2068 S CB 0.000 63.230 63.200 0.050 0.000 0.593 2069 Y N 1.747 121.979 120.300 -0.112 0.000 2.659 2069 Y HA 0.836 5.386 4.550 0.000 0.000 0.333 2069 Y C -0.724 175.116 175.900 -0.100 0.000 1.064 2069 Y CA -1.223 56.780 58.100 -0.162 0.000 1.141 2069 Y CB 1.061 39.350 38.460 -0.285 0.000 1.316 2069 Y HN 0.194 nan 8.280 nan 0.000 0.509 2070 K N 2.686 123.095 120.400 0.014 0.000 2.367 2070 K HA 0.337 4.656 4.320 -0.001 0.000 0.263 2070 K C -1.088 175.551 176.600 0.066 0.000 1.000 2070 K CA -0.593 55.643 56.287 -0.085 0.000 0.891 2070 K CB 0.806 33.297 32.500 -0.015 0.000 1.117 2070 K HN 0.785 nan 8.250 nan 0.000 0.443 2071 K N 4.258 124.621 120.400 -0.062 0.000 2.469 2071 K HA 0.102 4.421 4.320 -0.001 0.000 0.274 2071 K C 0.278 176.932 176.600 0.090 0.000 0.983 2071 K CA 0.326 56.703 56.287 0.150 0.000 0.974 2071 K CB 0.242 32.770 32.500 0.048 0.000 0.913 2071 K HN 0.618 nan 8.250 nan 0.000 0.493 2072 I N -2.001 118.630 120.570 0.103 0.000 2.913 2072 I HA 0.340 4.509 4.170 -0.001 0.000 0.302 2072 I C 0.153 176.308 176.117 0.064 0.000 1.246 2072 I CA -1.095 60.237 61.300 0.053 0.000 1.010 2072 I CB 2.305 40.324 38.000 0.033 0.000 1.259 2072 I HN 0.439 nan 8.210 nan 0.000 0.434 2073 R N 1.126 121.642 120.500 0.027 0.000 2.237 2073 R HA 0.389 4.728 4.340 -0.001 0.000 0.195 2073 R C 0.096 176.436 176.300 0.066 0.000 0.956 2073 R CA 0.354 56.449 56.100 -0.009 0.000 1.029 2073 R CB 0.613 30.837 30.300 -0.127 0.000 0.972 2073 R HN 0.777 nan 8.270 nan 0.000 0.493 2074 S N -0.835 114.918 115.700 0.088 0.000 2.607 2074 S HA 0.275 4.744 4.470 -0.001 0.000 0.273 2074 S C -1.111 173.519 174.600 0.050 0.000 1.148 2074 S CA -0.794 57.492 58.200 0.144 0.000 0.833 2074 S CB 1.923 65.231 63.200 0.181 0.000 1.130 2074 S HN 0.187 nan 8.310 nan 0.000 0.470 2075 N N 0.228 118.927 118.700 -0.001 0.000 2.374 2075 N HA 0.220 4.960 4.740 -0.001 0.000 0.241 2075 N C -1.075 174.274 175.510 -0.269 0.000 1.262 2075 N CA 0.044 52.986 53.050 -0.180 0.000 0.880 2075 N CB 0.432 38.726 38.487 -0.321 0.000 1.105 2075 N HN 0.164 nan 8.380 nan 0.000 0.438 2076 V N 2.811 122.553 119.914 -0.287 0.000 2.357 2076 V HA 0.191 4.310 4.120 -0.001 0.000 0.284 2076 V C -0.984 174.956 176.094 -0.257 0.000 1.018 2076 V CA -0.585 61.609 62.300 -0.176 0.000 0.841 2076 V CB 0.283 32.075 31.823 -0.051 0.000 0.991 2076 V HN 0.507 nan 8.190 nan 0.000 0.437 2077 Y N 3.856 124.185 120.300 0.048 0.000 2.404 2077 Y HA 0.324 4.873 4.550 -0.001 0.000 0.344 2077 Y C 1.041 176.963 175.900 0.036 0.000 0.995 2077 Y CA -0.216 57.909 58.100 0.041 0.000 1.201 2077 Y CB 1.133 39.614 38.460 0.035 0.000 1.151 2077 Y HN 0.426 nan 8.280 nan 0.000 0.517 2078 V N 2.217 122.216 119.914 0.142 0.000 2.261 2078 V HA -0.173 3.946 4.120 -0.001 0.000 0.235 2078 V C 1.373 177.524 176.094 0.096 0.000 1.044 2078 V CA 1.986 64.345 62.300 0.099 0.000 1.007 2078 V CB -0.136 31.731 31.823 0.073 0.000 0.647 2078 V HN 0.858 nan 8.190 nan 0.000 0.462 2079 D N -0.368 120.084 120.400 0.087 0.000 2.433 2079 D HA 0.205 4.845 4.640 -0.001 0.000 0.211 2079 D C 0.100 176.437 176.300 0.062 0.000 1.114 2079 D CA 0.552 54.590 54.000 0.063 0.000 0.837 2079 D CB 0.253 41.079 40.800 0.043 0.000 0.984 2079 D HN 0.454 nan 8.370 nan 0.000 0.505 2080 V N -4.024 115.949 119.914 0.097 0.000 3.230 2080 V HA 0.682 4.801 4.120 -0.001 0.000 0.302 2080 V C -1.622 174.538 176.094 0.111 0.000 1.421 2080 V CA -1.257 61.086 62.300 0.072 0.000 1.065 2080 V CB 2.167 34.023 31.823 0.055 0.000 1.097 2080 V HN -0.004 nan 8.190 nan 0.000 0.460 2081 K N 1.435 121.836 120.400 0.001 0.000 2.561 2081 K HA 0.618 4.938 4.320 -0.001 0.000 0.254 2081 K C -3.040 173.510 176.600 -0.084 0.000 0.942 2081 K CA -1.349 54.867 56.287 -0.117 0.000 0.818 2081 K CB 2.720 34.940 32.500 -0.467 0.000 1.306 2081 K HN 0.810 nan 8.250 nan 0.000 0.435 2082 P HA 0.287 nan 4.420 nan 0.000 0.274 2082 P C -0.713 176.452 177.300 -0.225 0.000 1.256 2082 P CA -0.477 62.547 63.100 -0.128 0.000 0.795 2082 P CB 1.138 32.807 31.700 -0.053 0.000 1.038 2083 L N -0.991 120.001 121.223 -0.384 0.000 2.461 2083 L HA 0.562 4.901 4.340 -0.001 0.000 0.242 2083 L C -0.019 176.614 176.870 -0.395 0.000 1.143 2083 L CA -0.679 53.983 54.840 -0.296 0.000 0.984 2083 L CB 1.528 43.480 42.059 -0.178 0.000 1.573 2083 L HN 0.439 nan 8.230 nan 0.000 0.404 2105 V N 1.027 120.954 119.914 0.022 0.000 3.573 2105 V HA 0.072 4.192 4.120 -0.001 0.000 0.270 2105 V C 1.381 177.492 176.094 0.028 0.000 1.221 2105 V CA 2.142 64.461 62.300 0.032 0.000 1.163 2105 V CB -0.337 31.506 31.823 0.034 0.000 0.847 2105 V HN 0.738 nan 8.190 nan 0.000 0.468 2106 D N -0.864 119.545 120.400 0.015 0.000 3.081 2106 D HA 0.136 4.776 4.640 -0.001 0.000 0.243 2106 D C -0.103 176.191 176.300 -0.011 0.000 1.388 2106 D CA 0.089 54.093 54.000 0.006 0.000 1.245 2106 D CB 0.281 41.085 40.800 0.007 0.000 1.319 2106 D HN 0.352 nan 8.370 nan 0.000 0.377 2107 D N 0.096 120.490 120.400 -0.011 0.000 2.233 2107 D HA 0.449 5.088 4.640 -0.001 0.000 0.240 2107 D C -0.898 175.390 176.300 -0.020 0.000 1.074 2107 D CA -0.131 53.856 54.000 -0.022 0.000 0.838 2107 D CB 1.995 42.785 40.800 -0.017 0.000 1.124 2107 D HN 0.046 nan 8.370 nan 0.000 0.475 2108 C N 4.512 123.792 119.300 -0.034 0.000 3.029 2108 C HA 0.146 4.606 4.460 -0.001 0.000 0.396 2108 C C 1.041 176.002 174.990 -0.049 0.000 1.072 2108 C CA -0.592 58.410 59.018 -0.027 0.000 1.269 2108 C CB -0.623 27.111 27.740 -0.010 0.000 1.684 2108 C HN 0.815 nan 8.230 nan 0.000 0.510 2109 L N 3.481 124.680 121.223 -0.040 0.000 2.563 2109 L HA -0.155 4.185 4.340 -0.001 0.000 0.230 2109 L C 1.978 178.813 176.870 -0.058 0.000 1.162 2109 L CA 1.655 56.466 54.840 -0.048 0.000 0.812 2109 L CB -0.445 41.596 42.059 -0.029 0.000 0.935 2109 L HN 0.779 nan 8.230 nan 0.000 0.451 2110 N N -0.762 117.908 118.700 -0.050 0.000 2.432 2110 N HA 0.008 4.748 4.740 -0.001 0.000 0.174 2110 N C 1.906 177.347 175.510 -0.115 0.000 1.037 2110 N CA -0.060 52.963 53.050 -0.044 0.000 0.892 2110 N CB 0.277 38.772 38.487 0.012 0.000 1.049 2110 N HN 0.215 nan 8.380 nan 0.000 0.442 2111 R N 0.403 120.820 120.500 -0.138 0.000 2.153 2111 R HA 0.088 4.427 4.340 -0.001 0.000 0.218 2111 R C 1.858 177.796 176.300 -0.603 0.000 1.072 2111 R CA 0.665 56.584 56.100 -0.303 0.000 0.990 2111 R CB 0.024 30.249 30.300 -0.126 0.000 0.889 2111 R HN 0.258 nan 8.270 nan 0.000 0.452 2112 M N 0.668 120.051 119.600 -0.362 0.000 2.144 2112 M HA -0.166 4.313 4.480 -0.001 0.000 0.260 2112 M C 2.212 178.305 176.300 -0.345 0.000 1.067 2112 M CA 1.690 56.794 55.300 -0.327 0.000 1.095 2112 M CB -0.603 31.899 32.600 -0.164 0.000 1.365 2112 M HN 0.225 nan 8.290 nan 0.000 0.406 2113 I N -5.190 115.210 120.570 -0.283 0.000 3.883 2113 I HA 0.141 4.310 4.170 -0.001 0.000 0.326 2113 I C -0.349 175.695 176.117 -0.121 0.000 1.283 2113 I CA -0.206 61.017 61.300 -0.127 0.000 1.161 2113 I CB -0.166 37.793 38.000 -0.069 0.000 1.012 2113 I HN 0.037 nan 8.210 nan 0.000 0.421 2114 F N 1.828 121.404 119.950 -0.624 0.000 2.860 2114 F HA -0.140 4.387 4.527 -0.001 0.000 0.355 2114 F C 0.266 175.726 175.800 -0.566 0.000 1.024 2114 F CA 0.517 57.782 58.000 -1.225 0.000 1.160 2114 F CB -1.618 36.602 39.000 -1.300 0.000 1.422 2114 F HN 0.386 nan 8.300 nan 0.000 0.766 2115 A N 0.817 123.583 122.820 -0.089 0.000 2.522 2115 A HA 0.558 4.877 4.320 -0.001 0.000 0.285 2115 A C 0.181 177.927 177.584 0.270 0.000 1.198 2115 A CA -0.685 51.454 52.037 0.169 0.000 0.742 2115 A CB 0.595 19.643 19.000 0.080 0.000 1.176 2115 A HN 0.295 nan 8.150 nan 0.000 0.444 2116 E N 1.108 121.556 120.200 0.413 0.000 2.608 2116 E HA -0.004 4.345 4.350 -0.001 0.000 0.259 2116 E C 0.105 176.784 176.600 0.131 0.000 0.951 2116 E CA 0.251 56.794 56.400 0.239 0.000 0.945 2116 E CB 0.335 30.100 29.700 0.109 0.000 0.916 2116 E HN 0.699 nan 8.360 nan 0.000 0.477 2117 C N 3.382 122.737 119.300 0.091 0.000 2.608 2117 C HA -0.042 4.418 4.460 -0.001 0.000 0.407 2117 C C 1.273 176.292 174.990 0.048 0.000 1.322 2117 C CA -0.064 58.989 59.018 0.058 0.000 1.778 2117 C CB -0.316 27.448 27.740 0.040 0.000 2.654 2117 C HN 0.641 nan 8.230 nan 0.000 0.622 2118 S N 3.736 119.461 115.700 0.041 0.000 2.617 2118 S HA 0.127 4.597 4.470 -0.001 0.000 0.259 2118 S C -1.356 173.259 174.600 0.026 0.000 1.301 2118 S CA -0.498 57.723 58.200 0.035 0.000 0.984 2118 S CB 0.315 63.534 63.200 0.031 0.000 0.954 2118 S HN 0.627 nan 8.310 nan 0.000 0.572 2119 P HA 0.021 nan 4.420 nan 0.000 0.216 2119 P C 0.435 177.744 177.300 0.015 0.000 1.153 2119 P CA 1.218 64.328 63.100 0.017 0.000 0.844 2119 P CB 0.100 31.810 31.700 0.017 0.000 0.787 2120 N N -2.213 116.496 118.700 0.016 0.000 2.499 2120 N HA -0.005 4.735 4.740 -0.001 0.000 0.182 2120 N C 1.299 176.817 175.510 0.014 0.000 1.034 2120 N CA 0.611 53.669 53.050 0.013 0.000 0.882 2120 N CB -0.454 38.041 38.487 0.012 0.000 1.125 2120 N HN -0.074 nan 8.380 nan 0.000 0.436 2121 T N 0.421 114.984 114.554 0.016 0.000 2.882 2121 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 2121 T C 0.925 175.634 174.700 0.015 0.000 1.104 2121 T CA 0.776 62.885 62.100 0.016 0.000 1.118 2121 T CB -0.394 68.486 68.868 0.019 0.000 0.831 2121 T HN 0.293 nan 8.240 nan 0.000 0.529 2122 c N 4.107 122.717 118.600 0.016 0.000 2.136 2122 c HA 0.316 4.885 4.570 -0.001 0.000 0.381 2122 c C -0.858 173.239 174.090 0.012 0.000 1.039 2122 c CA -2.190 54.148 56.329 0.015 0.000 1.491 2122 c CB 0.059 42.579 42.510 0.017 0.000 1.663 2122 c HN 0.352 nan 8.230 nan 0.000 0.470 2123 P HA -0.036 nan 4.420 nan 0.000 0.234 2123 P C 1.214 178.520 177.300 0.009 0.000 1.167 2123 P CA 0.773 63.879 63.100 0.009 0.000 0.763 2123 P CB -0.252 31.453 31.700 0.008 0.000 0.835 2124 C N 0.315 119.621 119.300 0.010 0.000 2.511 2124 C HA 0.353 4.812 4.460 -0.001 0.000 0.300 2124 C C 1.662 176.658 174.990 0.011 0.000 1.393 2124 C CA 0.588 59.612 59.018 0.010 0.000 1.637 2124 C CB -2.578 25.169 27.740 0.012 0.000 1.637 2124 C HN 0.467 nan 8.230 nan 0.000 0.595 2125 G N 0.894 109.700 108.800 0.010 0.000 2.581 2125 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.289 2125 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.289 2125 G C 0.507 175.413 174.900 0.010 0.000 1.303 2125 G CA 0.528 45.634 45.100 0.010 0.000 0.931 2125 G HN 0.615 nan 8.290 nan 0.000 0.555 2126 E N 0.503 120.709 120.200 0.010 0.000 2.472 2126 E HA -0.067 4.283 4.350 -0.001 0.000 0.200 2126 E C 2.006 178.614 176.600 0.012 0.000 1.046 2126 E CA 0.765 57.171 56.400 0.010 0.000 0.871 2126 E CB -0.033 29.672 29.700 0.009 0.000 0.806 2126 E HN 0.555 nan 8.360 nan 0.000 0.533 2127 Q N 0.096 119.904 119.800 0.012 0.000 2.239 2127 Q HA 0.060 4.399 4.340 -0.001 0.000 0.219 2127 Q C -0.208 175.802 176.000 0.015 0.000 0.901 2127 Q CA -0.168 55.643 55.803 0.014 0.000 0.949 2127 Q CB 0.133 28.878 28.738 0.013 0.000 1.038 2127 Q HN 0.104 nan 8.270 nan 0.000 0.458 2128 c N 0.020 118.629 118.600 0.015 0.000 2.349 2128 c HA 0.171 4.740 4.570 -0.001 0.000 0.348 2128 c C 1.743 175.843 174.090 0.017 0.000 1.223 2128 c CA -0.631 55.707 56.329 0.016 0.000 1.746 2128 c CB -0.684 41.835 42.510 0.015 0.000 2.360 2128 c HN 0.655 nan 8.230 nan 0.000 0.533 2129 C N 3.775 123.087 119.300 0.021 0.000 2.500 2129 C HA 0.014 4.473 4.460 -0.001 0.000 0.273 2129 C C 1.502 176.499 174.990 0.012 0.000 1.428 2129 C CA 0.591 59.623 59.018 0.024 0.000 1.766 2129 C CB -2.026 25.734 27.740 0.032 0.000 1.817 2129 C HN 0.910 nan 8.230 nan 0.000 0.543 2130 N N 1.065 119.773 118.700 0.013 0.000 3.228 2130 N HA 0.169 4.908 4.740 -0.001 0.000 0.289 2130 N C -0.140 175.361 175.510 -0.015 0.000 1.419 2130 N CA 0.130 53.184 53.050 0.007 0.000 1.088 2130 N CB -0.061 38.469 38.487 0.072 0.000 1.357 2130 N HN 0.567 nan 8.380 nan 0.000 0.504 2131 Q N 0.423 120.188 119.800 -0.059 0.000 1.924 2131 Q HA 0.125 4.464 4.340 -0.001 0.000 0.207 2131 Q C 0.683 176.633 176.000 -0.083 0.000 0.831 2131 Q CA -0.198 55.571 55.803 -0.058 0.000 0.940 2131 Q CB 0.520 29.247 28.738 -0.019 0.000 1.263 2131 Q HN 0.336 nan 8.270 nan 0.000 0.397 2132 R N 0.120 120.525 120.500 -0.157 0.000 2.152 2132 R HA -0.005 4.334 4.340 -0.001 0.000 0.232 2132 R C 1.684 177.964 176.300 -0.033 0.000 1.117 2132 R CA 1.283 57.326 56.100 -0.095 0.000 0.981 2132 R CB 0.081 30.263 30.300 -0.198 0.000 0.870 2132 R HN 0.273 nan 8.270 nan 0.000 0.451 2133 I N 0.310 120.711 120.570 -0.281 0.000 2.585 2133 I HA -0.159 4.010 4.170 -0.001 0.000 0.254 2133 I C 2.238 178.316 176.117 -0.064 0.000 1.129 2133 I CA 0.791 62.043 61.300 -0.079 0.000 1.455 2133 I CB -0.102 37.778 38.000 -0.201 0.000 1.111 2133 I HN 0.171 nan 8.210 nan 0.000 0.433 2134 Q N 0.674 120.400 119.800 -0.122 0.000 2.030 2134 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 2134 Q C 1.564 177.384 176.000 -0.300 0.000 0.986 2134 Q CA 1.508 57.207 55.803 -0.172 0.000 0.843 2134 Q CB -0.121 28.568 28.738 -0.081 0.000 0.904 2134 Q HN 0.184 nan 8.270 nan 0.000 0.420 2135 R N 0.596 121.015 120.500 -0.135 0.000 2.535 2135 R HA -0.004 4.335 4.340 -0.001 0.000 0.233 2135 R C -0.519 175.781 176.300 0.001 0.000 1.202 2135 R CA 0.173 56.235 56.100 -0.064 0.000 1.205 2135 R CB -0.864 29.438 30.300 0.004 0.000 1.153 2135 R HN 0.309 nan 8.270 nan 0.000 0.512 2136 H N -0.567 118.565 119.070 0.104 0.000 2.449 2136 H HA -0.224 4.332 4.556 -0.001 0.000 0.324 2136 H C -0.471 174.789 175.328 -0.114 0.000 1.010 2136 H CA 0.892 56.950 56.048 0.017 0.000 1.124 2136 H CB -1.264 28.293 29.762 -0.342 0.000 1.471 2136 H HN 0.524 nan 8.280 nan 0.000 0.394 2137 E N 0.562 120.928 120.200 0.277 0.000 3.187 2137 E HA -0.071 4.278 4.350 -0.001 0.000 0.297 2137 E C 0.523 177.248 176.600 0.208 0.000 1.515 2137 E CA -0.361 56.164 56.400 0.207 0.000 1.641 2137 E CB -0.008 29.822 29.700 0.217 0.000 1.314 2137 E HN 0.296 nan 8.360 nan 0.000 0.462 2138 W N 0.062 121.268 121.300 -0.157 0.000 1.644 2138 W HA 0.178 4.837 4.660 -0.001 0.000 0.429 2138 W C 0.504 176.880 176.519 -0.239 0.000 1.980 2138 W CA -0.664 56.470 57.345 -0.351 0.000 2.191 2138 W CB -0.680 28.634 29.460 -0.244 0.000 1.542 2138 W HN -0.243 nan 8.180 nan 0.000 0.799 2139 V N 1.105 121.064 119.914 0.075 0.000 2.487 2139 V HA 0.150 4.270 4.120 -0.001 0.000 0.298 2139 V C 0.507 176.633 176.094 0.053 0.000 1.028 2139 V CA -0.842 61.468 62.300 0.018 0.000 0.860 2139 V CB 1.529 33.330 31.823 -0.037 0.000 0.991 2139 V HN 0.405 nan 8.190 nan 0.000 0.427 2140 Q N 1.975 121.794 119.800 0.033 0.000 2.247 2140 Q HA 0.049 4.388 4.340 -0.001 0.000 0.205 2140 Q C 1.294 177.311 176.000 0.029 0.000 0.896 2140 Q CA 0.221 56.044 55.803 0.033 0.000 0.950 2140 Q CB 0.349 29.093 28.738 0.010 0.000 1.054 2140 Q HN 1.033 nan 8.270 nan 0.000 0.482 2141 C N -1.498 117.817 119.300 0.026 0.000 2.688 2141 C HA 0.516 4.976 4.460 -0.001 0.000 0.297 2141 C C 0.561 175.572 174.990 0.035 0.000 1.308 2141 C CA -0.773 58.260 59.018 0.024 0.000 1.726 2141 C CB -1.087 26.662 27.740 0.015 0.000 1.982 2141 C HN 0.126 nan 8.230 nan 0.000 0.604 2142 L N 1.864 123.116 121.223 0.048 0.000 2.343 2142 L HA 0.596 4.935 4.340 -0.001 0.000 0.275 2142 L C -0.067 176.854 176.870 0.085 0.000 1.056 2142 L CA 0.149 55.029 54.840 0.067 0.000 0.804 2142 L CB 1.256 43.354 42.059 0.065 0.000 1.203 2142 L HN 0.422 nan 8.230 nan 0.000 0.440 2143 E N 2.408 122.680 120.200 0.121 0.000 2.308 2143 E HA 0.338 4.687 4.350 -0.001 0.000 0.275 2143 E C -1.232 175.502 176.600 0.222 0.000 0.890 2143 E CA -0.913 55.572 56.400 0.141 0.000 0.754 2143 E CB 2.347 32.123 29.700 0.126 0.000 1.207 2143 E HN 0.465 nan 8.360 nan 0.000 0.426 2144 R N 3.004 123.600 120.500 0.160 0.000 2.490 2144 R HA 0.462 4.801 4.340 -0.001 0.000 0.278 2144 R C -0.913 175.594 176.300 0.345 0.000 1.069 2144 R CA -0.000 56.183 56.100 0.139 0.000 1.080 2144 R CB 0.462 30.689 30.300 -0.122 0.000 1.030 2144 R HN 0.441 nan 8.270 nan 0.000 0.491 2145 F N -0.791 119.322 119.950 0.272 0.000 2.713 2145 F HA 0.489 5.015 4.527 -0.001 0.000 0.311 2145 F C -1.292 174.512 175.800 0.008 0.000 1.141 2145 F CA -1.464 56.638 58.000 0.171 0.000 0.939 2145 F CB 1.100 40.139 39.000 0.066 0.000 1.325 2145 F HN 0.308 nan 8.300 nan 0.000 0.453 2146 R N 1.583 122.065 120.500 -0.031 0.000 2.316 2146 R HA 0.694 5.034 4.340 -0.001 0.000 0.314 2146 R C -0.865 175.445 176.300 0.016 0.000 1.069 2146 R CA -0.212 55.691 56.100 -0.328 0.000 0.959 2146 R CB 0.952 31.072 30.300 -0.299 0.000 0.987 2146 R HN 0.842 nan 8.270 nan 0.000 0.446 2147 A N 3.253 125.975 122.820 -0.162 0.000 2.353 2147 A HA 0.232 4.551 4.320 -0.001 0.000 0.299 2147 A C -0.465 177.100 177.584 -0.032 0.000 1.089 2147 A CA -0.880 51.192 52.037 0.059 0.000 0.736 2147 A CB 0.930 19.969 19.000 0.064 0.000 1.195 2147 A HN 0.580 nan 8.150 nan 0.000 0.447 2148 E N 1.938 122.141 120.200 0.004 0.000 2.653 2148 E HA -0.061 4.288 4.350 -0.001 0.000 0.264 2148 E C 0.118 176.704 176.600 -0.024 0.000 0.949 2148 E CA 0.912 57.300 56.400 -0.021 0.000 0.953 2148 E CB 0.158 29.856 29.700 -0.004 0.000 0.925 2148 E HN 0.769 nan 8.360 nan 0.000 0.475 2149 E N 1.847 122.025 120.200 -0.037 0.000 2.660 2149 E HA -0.281 4.069 4.350 -0.001 0.000 0.260 2149 E C -0.336 176.242 176.600 -0.035 0.000 1.122 2149 E CA 0.913 57.294 56.400 -0.031 0.000 0.755 2149 E CB -0.745 28.945 29.700 -0.016 0.000 1.345 2149 E HN 0.411 nan 8.360 nan 0.000 0.421 2150 K N -0.957 119.411 120.400 -0.054 0.000 3.360 2150 K HA 0.216 4.536 4.320 -0.001 0.000 0.179 2150 K C 0.774 177.331 176.600 -0.073 0.000 1.034 2150 K CA 0.021 56.276 56.287 -0.054 0.000 0.938 2150 K CB 0.998 33.471 32.500 -0.044 0.000 0.696 2150 K HN 0.211 nan 8.250 nan 0.000 0.437 2151 G N 1.816 110.563 108.800 -0.088 0.000 2.693 2151 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.354 2151 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.354 2151 G C -0.207 174.531 174.900 -0.271 0.000 1.207 2151 G CA 1.155 46.187 45.100 -0.115 0.000 0.958 2151 G HN 0.354 nan 8.290 nan 0.000 0.560 2152 W N 0.139 121.360 121.300 -0.131 0.000 2.578 2152 W HA 0.648 5.308 4.660 -0.001 0.000 0.364 2152 W C 0.641 176.931 176.519 -0.382 0.000 1.144 2152 W CA 0.221 57.390 57.345 -0.294 0.000 1.242 2152 W CB 1.635 30.889 29.460 -0.344 0.000 1.382 2152 W HN 0.829 nan 8.180 nan 0.000 0.625 2153 G N 0.451 108.964 108.800 -0.478 0.000 2.708 2153 G HA2 0.673 4.633 3.960 -0.001 0.000 0.289 2153 G HA3 0.673 4.633 3.960 -0.001 0.000 0.289 2153 G C -2.028 172.623 174.900 -0.415 0.000 1.416 2153 G CA -0.800 43.938 45.100 -0.604 0.000 0.829 2153 G HN 0.243 nan 8.290 nan 0.000 0.480 2154 I N 1.655 122.264 120.570 0.065 0.000 2.623 2154 I HA 0.262 4.431 4.170 -0.001 0.000 0.275 2154 I C 0.671 177.028 176.117 0.400 0.000 1.108 2154 I CA -0.528 60.930 61.300 0.263 0.000 1.120 2154 I CB 0.564 38.672 38.000 0.180 0.000 1.249 2154 I HN 0.684 nan 8.210 nan 0.000 0.500 2155 R N 1.906 122.753 120.500 0.578 0.000 2.583 2155 R HA 0.612 4.951 4.340 -0.001 0.000 0.268 2155 R C 0.010 176.387 176.300 0.128 0.000 1.101 2155 R CA -0.480 55.757 56.100 0.228 0.000 1.180 2155 R CB 0.865 31.095 30.300 -0.117 0.000 1.128 2155 R HN 0.325 nan 8.270 nan 0.000 0.568 2156 T N -0.668 113.918 114.554 0.055 0.000 2.807 2156 T HA 0.268 4.617 4.350 -0.001 0.000 0.279 2156 T C 0.416 175.123 174.700 0.012 0.000 0.993 2156 T CA -0.865 61.258 62.100 0.038 0.000 0.970 2156 T CB 1.419 70.305 68.868 0.030 0.000 0.950 2156 T HN 0.720 nan 8.240 nan 0.000 0.441 2157 K N 2.355 122.764 120.400 0.015 0.000 2.103 2157 K HA 0.107 4.426 4.320 -0.001 0.000 0.204 2157 K C 0.772 177.373 176.600 0.001 0.000 1.052 2157 K CA 0.884 57.173 56.287 0.004 0.000 0.945 2157 K CB 0.241 32.747 32.500 0.011 0.000 0.722 2157 K HN 0.650 nan 8.250 nan 0.000 0.443 2158 E N 0.960 121.163 120.200 0.006 0.000 2.239 2158 E HA 0.221 4.571 4.350 -0.001 0.000 0.261 2158 E C -2.551 174.052 176.600 0.006 0.000 1.016 2158 E CA -2.452 53.951 56.400 0.005 0.000 0.882 2158 E CB 1.119 30.823 29.700 0.007 0.000 1.190 2158 E HN -0.050 nan 8.360 nan 0.000 0.415 2159 P HA 0.196 nan 4.420 nan 0.000 0.284 2159 P C -0.898 176.410 177.300 0.014 0.000 1.253 2159 P CA -0.057 63.049 63.100 0.010 0.000 0.800 2159 P CB 0.789 32.495 31.700 0.010 0.000 0.961 2160 L N 3.107 124.341 121.223 0.018 0.000 2.341 2160 L HA 0.472 4.812 4.340 -0.001 0.000 0.278 2160 L C 0.590 177.480 176.870 0.034 0.000 1.005 2160 L CA -0.704 54.150 54.840 0.024 0.000 0.818 2160 L CB 1.787 43.859 42.059 0.022 0.000 1.259 2160 L HN 0.222 nan 8.230 nan 0.000 0.418 2161 K N 2.519 122.944 120.400 0.041 0.000 2.235 2161 K HA 0.620 4.939 4.320 -0.001 0.000 0.266 2161 K C 0.015 176.656 176.600 0.068 0.000 0.980 2161 K CA -0.582 55.734 56.287 0.049 0.000 0.849 2161 K CB 1.946 34.473 32.500 0.044 0.000 1.098 2161 K HN 0.693 nan 8.250 nan 0.000 0.445 2162 A N 1.900 124.762 122.820 0.070 0.000 2.644 2162 A HA 0.078 4.397 4.320 -0.001 0.000 0.225 2162 A C 1.480 179.135 177.584 0.118 0.000 1.122 2162 A CA 1.451 53.541 52.037 0.089 0.000 0.876 2162 A CB -0.811 18.234 19.000 0.075 0.000 0.972 2162 A HN 1.099 nan 8.150 nan 0.000 0.494 2163 G N -0.233 108.660 108.800 0.155 0.000 2.270 2163 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.268 2163 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.268 2163 G C 0.508 175.577 174.900 0.282 0.000 0.982 2163 G CA 1.149 46.373 45.100 0.205 0.000 0.628 2163 G HN 1.524 nan 8.290 nan 0.000 0.544 2164 Q N -0.007 119.921 119.800 0.212 0.000 2.330 2164 Q HA 0.390 4.730 4.340 -0.001 0.000 0.279 2164 Q C -0.080 176.048 176.000 0.214 0.000 1.024 2164 Q CA -0.788 55.132 55.803 0.195 0.000 0.900 2164 Q CB 0.147 28.947 28.738 0.104 0.000 1.221 2164 Q HN 0.362 nan 8.270 nan 0.000 0.396 2165 F N 5.830 125.751 119.950 -0.050 0.000 2.467 2165 F HA 0.177 4.704 4.527 -0.001 0.000 0.362 2165 F C -0.052 175.565 175.800 -0.304 0.000 1.090 2165 F CA -0.375 57.359 58.000 -0.443 0.000 1.202 2165 F CB 0.303 39.067 39.000 -0.393 0.000 1.113 2165 F HN 0.639 nan 8.300 nan 0.000 0.541 2166 I N 5.431 125.637 120.570 -0.608 0.000 2.900 2166 I HA 0.234 4.403 4.170 -0.001 0.000 0.251 2166 I C 0.260 175.859 176.117 -0.864 0.000 1.102 2166 I CA 0.281 61.247 61.300 -0.556 0.000 1.457 2166 I CB 0.312 38.152 38.000 -0.266 0.000 1.285 2166 I HN 0.524 nan 8.210 nan 0.000 0.459 2167 I N -0.346 119.649 120.570 -0.958 0.000 3.021 2167 I HA 0.183 4.353 4.170 -0.001 0.000 0.305 2167 I C -1.342 174.328 176.117 -0.745 0.000 1.434 2167 I CA -0.581 60.077 61.300 -1.069 0.000 0.969 2167 I CB 2.632 40.168 38.000 -0.773 0.000 1.328 2167 I HN 0.013 nan 8.210 nan 0.000 0.486 2168 E N 3.426 123.053 120.200 -0.957 0.000 2.231 2168 E HA 0.214 4.564 4.350 -0.001 0.000 0.277 2168 E C -1.891 174.498 176.600 -0.352 0.000 0.999 2168 E CA -0.521 55.665 56.400 -0.358 0.000 0.827 2168 E CB 1.320 30.973 29.700 -0.079 0.000 1.101 2168 E HN 0.507 nan 8.360 nan 0.000 0.393 2169 Y N 4.921 125.070 120.300 -0.252 0.000 2.383 2169 Y HA 0.248 4.797 4.550 -0.001 0.000 0.344 2169 Y C -1.108 174.696 175.900 -0.160 0.000 0.986 2169 Y CA -0.606 57.355 58.100 -0.232 0.000 1.175 2169 Y CB 0.393 38.729 38.460 -0.206 0.000 1.152 2169 Y HN 0.452 nan 8.280 nan 0.000 0.511 2170 L N 4.881 125.907 121.223 -0.328 0.000 2.352 2170 L HA 0.859 5.199 4.340 -0.001 0.000 0.269 2170 L C 0.439 177.145 176.870 -0.273 0.000 1.034 2170 L CA -0.296 54.431 54.840 -0.190 0.000 0.806 2170 L CB 1.469 43.462 42.059 -0.111 0.000 1.244 2170 L HN 0.849 nan 8.230 nan 0.000 0.447 2171 G N 1.143 109.862 108.800 -0.135 0.000 2.336 2171 G HA2 0.231 4.190 3.960 -0.001 0.000 0.286 2171 G HA3 0.231 4.190 3.960 -0.001 0.000 0.286 2171 G C -1.500 173.356 174.900 -0.072 0.000 1.269 2171 G CA -0.721 44.316 45.100 -0.105 0.000 0.873 2171 G HN 0.386 nan 8.290 nan 0.000 0.494 2172 E N -0.514 119.672 120.200 -0.024 0.000 2.197 2172 E HA 0.500 4.849 4.350 -0.001 0.000 0.281 2172 E C -0.509 176.072 176.600 -0.033 0.000 0.995 2172 E CA -0.604 55.779 56.400 -0.029 0.000 0.808 2172 E CB 2.458 32.184 29.700 0.042 0.000 1.093 2172 E HN 0.271 nan 8.360 nan 0.000 0.394 2173 V N 4.454 124.311 119.914 -0.095 0.000 2.385 2173 V HA 0.206 4.325 4.120 -0.001 0.000 0.269 2173 V C 0.094 176.217 176.094 0.047 0.000 1.043 2173 V CA -0.464 61.815 62.300 -0.035 0.000 0.906 2173 V CB 0.529 32.318 31.823 -0.056 0.000 0.995 2173 V HN 0.441 nan 8.190 nan 0.000 0.467 2174 V N 2.266 122.207 119.914 0.046 0.000 2.914 2174 V HA 0.842 4.962 4.120 -0.001 0.000 0.314 2174 V C 0.237 176.360 176.094 0.048 0.000 1.084 2174 V CA -0.568 61.774 62.300 0.069 0.000 0.963 2174 V CB 1.827 33.723 31.823 0.122 0.000 1.025 2174 V HN 0.816 nan 8.190 nan 0.000 0.432 2175 S N 0.992 116.725 115.700 0.055 0.000 2.626 2175 S HA 0.188 4.658 4.470 -0.001 0.000 0.257 2175 S C 0.964 175.588 174.600 0.041 0.000 1.288 2175 S CA 0.674 58.898 58.200 0.041 0.000 0.980 2175 S CB 0.589 63.812 63.200 0.038 0.000 0.975 2175 S HN 1.046 nan 8.310 nan 0.000 0.577 2176 E N -0.462 119.760 120.200 0.037 0.000 2.208 2176 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 2176 E C 1.977 178.618 176.600 0.068 0.000 0.988 2176 E CA 0.758 57.187 56.400 0.048 0.000 0.828 2176 E CB -0.123 29.617 29.700 0.066 0.000 0.763 2176 E HN 0.676 nan 8.360 nan 0.000 0.478 2177 Q N 1.365 121.193 119.800 0.046 0.000 1.965 2177 Q HA -0.219 4.120 4.340 -0.001 0.000 0.200 2177 Q C 1.891 177.896 176.000 0.009 0.000 0.981 2177 Q CA 2.246 58.063 55.803 0.024 0.000 0.834 2177 Q CB -0.426 28.320 28.738 0.014 0.000 0.900 2177 Q HN 0.194 nan 8.270 nan 0.000 0.426 2178 E N -0.516 119.695 120.200 0.018 0.000 2.136 2178 E HA -0.239 4.110 4.350 -0.001 0.000 0.202 2178 E C 1.618 178.211 176.600 -0.011 0.000 1.019 2178 E CA 1.798 58.201 56.400 0.004 0.000 0.819 2178 E CB -0.743 28.978 29.700 0.035 0.000 0.739 2178 E HN 0.459 nan 8.360 nan 0.000 0.458 2179 F N 0.641 120.528 119.950 -0.105 0.000 2.325 2179 F HA 0.089 4.616 4.527 -0.001 0.000 0.299 2179 F C 2.389 178.092 175.800 -0.161 0.000 1.090 2179 F CA 1.448 59.359 58.000 -0.148 0.000 1.392 2179 F CB -0.118 38.746 39.000 -0.226 0.000 1.053 2179 F HN -0.011 nan 8.300 nan 0.000 0.521 2180 R N 0.110 120.548 120.500 -0.103 0.000 2.090 2180 R HA -0.129 4.210 4.340 -0.001 0.000 0.228 2180 R C 1.917 178.087 176.300 -0.217 0.000 1.110 2180 R CA 1.582 57.605 56.100 -0.128 0.000 0.973 2180 R CB -0.272 30.015 30.300 -0.021 0.000 0.869 2180 R HN 0.195 nan 8.270 nan 0.000 0.440 2181 N N 0.925 119.508 118.700 -0.195 0.000 2.080 2181 N HA -0.134 4.606 4.740 -0.001 0.000 0.189 2181 N C 1.732 177.038 175.510 -0.341 0.000 1.036 2181 N CA 1.414 54.337 53.050 -0.211 0.000 0.846 2181 N CB -0.336 38.063 38.487 -0.147 0.000 1.015 2181 N HN 0.256 nan 8.380 nan 0.000 0.423 2182 R N 0.112 120.342 120.500 -0.450 0.000 2.105 2182 R HA -0.100 4.239 4.340 -0.001 0.000 0.239 2182 R C 2.088 177.785 176.300 -1.005 0.000 1.135 2182 R CA 1.282 56.936 56.100 -0.744 0.000 0.967 2182 R CB -0.313 29.512 30.300 -0.792 0.000 0.861 2182 R HN 0.202 nan 8.270 nan 0.000 0.442 2183 M N 0.737 119.829 119.600 -0.847 0.000 2.132 2183 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 2183 M C 1.877 177.970 176.300 -0.345 0.000 1.065 2183 M CA 1.648 56.575 55.300 -0.622 0.000 1.122 2183 M CB -0.065 32.234 32.600 -0.502 0.000 1.365 2183 M HN 0.056 nan 8.290 nan 0.000 0.411 2184 I N -0.470 119.916 120.570 -0.306 0.000 2.163 2184 I HA -0.267 3.902 4.170 -0.001 0.000 0.240 2184 I C 2.203 178.153 176.117 -0.278 0.000 1.081 2184 I CA 1.537 62.681 61.300 -0.259 0.000 1.353 2184 I CB -0.474 37.398 38.000 -0.214 0.000 1.054 2184 I HN 0.353 nan 8.210 nan 0.000 0.407 2185 E N -0.003 120.039 120.200 -0.263 0.000 2.072 2185 E HA -0.208 4.142 4.350 -0.001 0.000 0.190 2185 E C 2.118 178.618 176.600 -0.166 0.000 0.982 2185 E CA 1.112 57.390 56.400 -0.203 0.000 0.803 2185 E CB 0.117 29.705 29.700 -0.188 0.000 0.755 2185 E HN 0.585 nan 8.360 nan 0.000 0.453 2186 Q N -1.001 118.603 119.800 -0.327 0.000 2.514 2186 Q HA 0.021 4.360 4.340 -0.001 0.000 0.208 2186 Q C 1.644 177.454 176.000 -0.318 0.000 0.938 2186 Q CA 0.368 55.985 55.803 -0.310 0.000 0.892 2186 Q CB 0.094 28.530 28.738 -0.504 0.000 1.050 2186 Q HN 0.259 nan 8.270 nan 0.000 0.595 2187 Y N 0.837 120.846 120.300 -0.485 0.000 2.448 2187 Y HA -0.059 4.491 4.550 -0.002 0.000 0.289 2187 Y C 2.297 178.003 175.900 -0.323 0.000 1.114 2187 Y CA 0.770 58.395 58.100 -0.793 0.000 1.235 2187 Y CB -1.110 36.827 38.460 -0.872 0.000 1.045 2187 Y HN 0.368 nan 8.280 nan 0.000 0.554 2188 H N 0.677 119.676 119.070 -0.119 0.000 2.523 2188 H HA -0.227 4.328 4.556 -0.001 0.000 0.296 2188 H C 1.180 176.568 175.328 0.099 0.000 1.106 2188 H CA 1.812 57.853 56.048 -0.013 0.000 1.230 2188 H CB -0.408 29.324 29.762 -0.049 0.000 1.359 2188 H HN 0.469 nan 8.280 nan 0.000 0.552 2189 N N -0.020 118.345 118.700 -0.559 0.000 2.356 2189 N HA -0.051 4.688 4.740 -0.001 0.000 0.178 2189 N C 0.251 175.853 175.510 0.153 0.000 1.075 2189 N CA -0.165 52.669 53.050 -0.360 0.000 0.889 2189 N CB 0.022 38.377 38.487 -0.220 0.000 0.999 2189 N HN 0.487 nan 8.380 nan 0.000 0.464 2190 H N -0.728 118.438 119.070 0.160 0.000 2.745 2190 H HA 0.105 4.660 4.556 -0.001 0.000 0.373 2190 H C 0.628 176.035 175.328 0.132 0.000 1.226 2190 H CA -0.064 56.109 56.048 0.209 0.000 1.435 2190 H CB 1.128 31.106 29.762 0.360 0.000 1.461 2190 H HN 0.108 nan 8.280 nan 0.000 0.616 2191 S N 0.072 115.852 115.700 0.133 0.000 2.324 2191 S HA -0.060 4.409 4.470 -0.001 0.000 0.210 2191 S C 0.212 174.612 174.600 -0.333 0.000 1.027 2191 S CA 0.334 58.514 58.200 -0.032 0.000 0.945 2191 S CB 0.202 63.402 63.200 0.001 0.000 0.908 2191 S HN 0.589 nan 8.310 nan 0.000 0.496 2192 D N 1.909 122.178 120.400 -0.218 0.000 2.304 2192 D HA 0.206 4.846 4.640 -0.001 0.000 0.250 2192 D C -0.687 175.323 176.300 -0.483 0.000 1.107 2192 D CA 0.260 54.033 54.000 -0.377 0.000 0.885 2192 D CB 0.484 41.169 40.800 -0.190 0.000 1.192 2192 D HN 0.356 nan 8.370 nan 0.000 0.436 2193 H N 2.222 121.163 119.070 -0.215 0.000 2.638 2193 H HA 0.152 4.708 4.556 -0.001 0.000 0.317 2193 H C -0.558 174.475 175.328 -0.491 0.000 1.006 2193 H CA -0.464 55.473 56.048 -0.184 0.000 1.222 2193 H CB 0.338 30.223 29.762 0.205 0.000 1.419 2193 H HN 0.332 nan 8.280 nan 0.000 0.489 2194 Y N 1.298 121.133 120.300 -0.776 0.000 2.888 2194 Y HA 0.226 4.776 4.550 -0.001 0.000 0.341 2194 Y C 0.721 176.563 175.900 -0.096 0.000 1.241 2194 Y CA -0.467 57.368 58.100 -0.441 0.000 1.440 2194 Y CB 0.305 38.412 38.460 -0.588 0.000 1.517 2194 Y HN 0.471 nan 8.280 nan 0.000 0.518 2195 C N 2.401 121.780 119.300 0.131 0.000 2.630 2195 C HA 0.863 5.322 4.460 -0.001 0.000 0.346 2195 C C -0.753 174.185 174.990 -0.087 0.000 1.245 2195 C CA -0.801 58.276 59.018 0.097 0.000 1.804 2195 C CB 1.429 29.276 27.740 0.178 0.000 2.279 2195 C HN 0.765 nan 8.230 nan 0.000 0.498 2196 L N 4.427 125.542 121.223 -0.180 0.000 2.973 2196 L HA 0.259 4.599 4.340 -0.001 0.000 0.254 2196 L C -1.188 175.543 176.870 -0.233 0.000 0.947 2196 L CA -0.215 54.449 54.840 -0.294 0.000 1.064 2196 L CB 0.944 42.595 42.059 -0.680 0.000 1.534 2196 L HN 0.793 nan 8.230 nan 0.000 0.504 2197 N N 3.677 122.289 118.700 -0.146 0.000 2.411 2197 N HA -0.010 4.729 4.740 -0.001 0.000 0.261 2197 N C 0.474 175.908 175.510 -0.127 0.000 1.248 2197 N CA 0.071 53.060 53.050 -0.102 0.000 0.885 2197 N CB 1.927 40.391 38.487 -0.040 0.000 1.062 2197 N HN 0.506 nan 8.380 nan 0.000 0.471 2198 L N 2.039 123.219 121.223 -0.072 0.000 2.194 2198 L HA 0.276 4.615 4.340 -0.001 0.000 0.197 2198 L C 0.181 177.079 176.870 0.047 0.000 1.106 2198 L CA 1.633 56.465 54.840 -0.013 0.000 0.785 2198 L CB 0.079 42.162 42.059 0.041 0.000 0.960 2198 L HN 0.563 nan 8.230 nan 0.000 0.465 2199 D N -2.270 118.178 120.400 0.080 0.000 2.721 2199 D HA 0.152 4.791 4.640 -0.001 0.000 0.221 2199 D C -0.784 175.573 176.300 0.096 0.000 1.208 2199 D CA 0.286 54.361 54.000 0.124 0.000 0.755 2199 D CB 1.296 42.266 40.800 0.283 0.000 1.732 2199 D HN 0.102 nan 8.370 nan 0.000 0.490 2200 S N 1.516 117.268 115.700 0.087 0.000 3.631 2200 S HA -0.030 4.439 4.470 -0.001 0.000 0.366 2200 S C 1.241 175.874 174.600 0.056 0.000 0.993 2200 S CA 2.230 60.470 58.200 0.066 0.000 1.167 2200 S CB -1.476 61.755 63.200 0.053 0.000 0.909 2200 S HN 1.365 nan 8.310 nan 0.000 0.478 2201 G N 0.002 108.840 108.800 0.063 0.000 2.498 2201 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.229 2201 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.229 2201 G C 0.289 175.201 174.900 0.021 0.000 1.156 2201 G CA 0.291 45.427 45.100 0.060 0.000 0.680 2201 G HN 0.632 nan 8.290 nan 0.000 0.512 2202 M N 0.521 120.133 119.600 0.020 0.000 2.206 2202 M HA 0.429 4.908 4.480 -0.001 0.000 0.288 2202 M C 0.359 176.624 176.300 -0.057 0.000 1.126 2202 M CA 0.842 56.143 55.300 0.002 0.000 1.152 2202 M CB 0.531 33.154 32.600 0.039 0.000 1.383 2202 M HN 0.206 nan 8.290 nan 0.000 0.437 2203 V N 1.356 121.210 119.914 -0.099 0.000 3.120 2203 V HA 0.440 4.559 4.120 -0.001 0.000 0.303 2203 V C -0.827 175.184 176.094 -0.138 0.000 1.238 2203 V CA -0.771 61.404 62.300 -0.208 0.000 1.008 2203 V CB 2.488 33.996 31.823 -0.525 0.000 1.064 2203 V HN 0.664 nan 8.190 nan 0.000 0.434 2204 I N 2.668 123.167 120.570 -0.119 0.000 2.321 2204 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 2204 I C -0.808 175.329 176.117 0.033 0.000 0.998 2204 I CA -0.153 61.142 61.300 -0.007 0.000 1.227 2204 I CB 1.372 39.429 38.000 0.096 0.000 1.368 2204 I HN 0.573 nan 8.210 nan 0.000 0.466 2205 D N 4.433 124.875 120.400 0.070 0.000 2.329 2205 D HA 0.233 4.872 4.640 -0.001 0.000 0.232 2205 D C 0.221 176.600 176.300 0.131 0.000 1.088 2205 D CA -0.096 54.013 54.000 0.181 0.000 0.835 2205 D CB 1.418 42.386 40.800 0.279 0.000 1.078 2205 D HN 0.329 nan 8.370 nan 0.000 0.495 2206 S N 2.639 118.408 115.700 0.115 0.000 2.572 2206 S HA 0.032 4.501 4.470 -0.001 0.000 0.228 2206 S C 1.045 175.477 174.600 -0.280 0.000 0.963 2206 S CA -0.367 57.753 58.200 -0.132 0.000 0.939 2206 S CB -0.122 62.935 63.200 -0.237 0.000 0.804 2206 S HN 0.507 nan 8.310 nan 0.000 0.480 2207 Y N 2.085 122.241 120.300 -0.240 0.000 2.352 2207 Y HA -0.003 4.546 4.550 -0.002 0.000 0.292 2207 Y C 2.350 178.095 175.900 -0.258 0.000 1.136 2207 Y CA 1.056 58.921 58.100 -0.391 0.000 1.227 2207 Y CB 0.076 38.097 38.460 -0.732 0.000 0.991 2207 Y HN 0.181 nan 8.280 nan 0.000 0.545 2208 R N -2.198 118.319 120.500 0.029 0.000 2.573 2208 R HA 0.335 4.674 4.340 -0.001 0.000 0.224 2208 R C -0.235 176.096 176.300 0.051 0.000 0.904 2208 R CA 0.212 56.348 56.100 0.060 0.000 0.995 2208 R CB 0.717 31.100 30.300 0.138 0.000 1.430 2208 R HN 0.135 nan 8.270 nan 0.000 0.631 2209 M N -0.530 119.081 119.600 0.018 0.000 2.593 2209 M HA 0.622 5.102 4.480 -0.001 0.000 0.290 2209 M C -0.265 175.984 176.300 -0.086 0.000 1.244 2209 M CA -0.815 54.506 55.300 0.035 0.000 0.857 2209 M CB 2.947 35.563 32.600 0.027 0.000 1.738 2209 M HN 0.202 nan 8.290 nan 0.000 0.461 2210 G N 1.333 110.086 108.800 -0.079 0.000 2.403 2210 G HA2 0.199 4.158 3.960 -0.001 0.000 0.223 2210 G HA3 0.199 4.158 3.960 -0.001 0.000 0.223 2210 G C -2.240 172.511 174.900 -0.248 0.000 1.287 2210 G CA -0.242 44.692 45.100 -0.278 0.000 0.982 2210 G HN 0.975 nan 8.290 nan 0.000 0.471 2211 N N -1.387 117.032 118.700 -0.467 0.000 3.387 2211 N HA 0.391 5.131 4.740 -0.001 0.000 0.322 2211 N C 0.521 175.769 175.510 -0.437 0.000 1.588 2211 N CA -0.038 52.845 53.050 -0.278 0.000 0.778 2211 N CB 0.510 38.943 38.487 -0.091 0.000 1.883 2211 N HN 0.502 nan 8.380 nan 0.000 0.628 2212 E N -0.645 119.481 120.200 -0.123 0.000 2.265 2212 E HA -0.079 4.270 4.350 -0.001 0.000 0.196 2212 E C 1.519 178.086 176.600 -0.055 0.000 0.996 2212 E CA 1.136 57.552 56.400 0.026 0.000 0.832 2212 E CB -0.280 29.504 29.700 0.141 0.000 0.756 2212 E HN 0.604 nan 8.360 nan 0.000 0.491 2213 A N 2.174 124.865 122.820 -0.216 0.000 1.986 2213 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 2213 A C 2.039 179.538 177.584 -0.143 0.000 1.171 2213 A CA 1.574 53.510 52.037 -0.168 0.000 0.640 2213 A CB -0.725 18.114 19.000 -0.267 0.000 0.811 2213 A HN 0.287 nan 8.150 nan 0.000 0.451 2214 R N -2.055 118.179 120.500 -0.444 0.000 2.395 2214 R HA 0.009 4.348 4.340 -0.001 0.000 0.203 2214 R C 0.326 176.427 176.300 -0.332 0.000 1.076 2214 R CA 1.154 56.993 56.100 -0.434 0.000 1.059 2214 R CB -0.478 29.378 30.300 -0.740 0.000 0.860 2214 R HN 0.405 nan 8.270 nan 0.000 0.476 2215 F N 0.554 120.497 119.950 -0.012 0.000 2.706 2215 F HA 0.397 4.923 4.527 -0.002 0.000 0.308 2215 F C 0.668 176.499 175.800 0.051 0.000 1.095 2215 F CA -1.086 56.928 58.000 0.024 0.000 1.244 2215 F CB 0.478 39.461 39.000 -0.028 0.000 1.063 2215 F HN -0.132 nan 8.300 nan 0.000 0.582 2216 I N 2.001 122.724 120.570 0.255 0.000 2.587 2216 I HA -0.034 4.135 4.170 -0.001 0.000 0.284 2216 I C 0.308 176.550 176.117 0.208 0.000 1.134 2216 I CA 0.063 61.507 61.300 0.241 0.000 1.410 2216 I CB 0.016 38.212 38.000 0.326 0.000 1.392 2216 I HN 0.052 nan 8.210 nan 0.000 0.545 2217 N N 4.761 123.520 118.700 0.098 0.000 2.379 2217 N HA 0.106 4.845 4.740 -0.001 0.000 0.260 2217 N C -0.227 175.143 175.510 -0.232 0.000 1.254 2217 N CA -0.317 52.723 53.050 -0.016 0.000 0.958 2217 N CB 0.546 39.006 38.487 -0.045 0.000 1.208 2217 N HN 0.545 nan 8.380 nan 0.000 0.532 2218 H N 0.001 118.649 119.070 -0.702 0.000 2.594 2218 H HA 0.205 4.761 4.556 -0.001 0.000 0.304 2218 H C -0.731 174.331 175.328 -0.442 0.000 1.068 2218 H CA -0.502 55.003 56.048 -0.906 0.000 1.308 2218 H CB 0.418 29.131 29.762 -1.748 0.000 1.409 2218 H HN 0.485 nan 8.280 nan 0.000 0.460 2219 S N 3.188 118.433 115.700 -0.758 0.000 2.554 2219 S HA 0.166 4.635 4.470 -0.001 0.000 0.278 2219 S C 1.221 175.362 174.600 -0.765 0.000 1.242 2219 S CA -0.728 57.162 58.200 -0.517 0.000 1.051 2219 S CB 0.812 63.827 63.200 -0.308 0.000 0.986 2219 S HN 0.710 nan 8.310 nan 0.000 0.502 2220 c N 0.874 119.279 118.600 -0.325 0.000 2.468 2220 c HA 0.187 4.756 4.570 -0.001 0.000 0.277 2220 c C 0.973 174.933 174.090 -0.217 0.000 1.400 2220 c CA 0.192 56.465 56.329 -0.093 0.000 1.770 2220 c CB -1.631 40.952 42.510 0.122 0.000 1.905 2220 c HN 0.988 nan 8.230 nan 0.000 0.519 2221 D N 0.365 120.486 120.400 -0.464 0.000 2.400 2221 D HA 0.336 4.975 4.640 -0.001 0.000 0.272 2221 D C -2.634 173.405 176.300 -0.435 0.000 1.220 2221 D CA -1.523 52.037 54.000 -0.732 0.000 0.897 2221 D CB 0.544 40.172 40.800 -1.954 0.000 1.134 2221 D HN 0.064 nan 8.370 nan 0.000 0.507 2222 P HA 0.067 nan 4.420 nan 0.000 0.269 2222 P C 0.073 177.321 177.300 -0.086 0.000 1.200 2222 P CA 0.323 63.343 63.100 -0.132 0.000 0.779 2222 P CB 0.586 32.268 31.700 -0.029 0.000 0.841 2223 N N -1.372 117.319 118.700 -0.015 0.000 2.008 2223 N HA 0.107 4.847 4.740 -0.001 0.000 0.228 2223 N C -0.632 174.917 175.510 0.064 0.000 1.375 2223 N CA 0.149 53.206 53.050 0.012 0.000 0.856 2223 N CB 0.142 38.632 38.487 0.004 0.000 1.096 2223 N HN 0.247 nan 8.380 nan 0.000 0.489 2224 C N 0.311 119.671 119.300 0.100 0.000 3.154 2224 C HA 0.799 5.258 4.460 -0.001 0.000 0.312 2224 C C -1.271 173.822 174.990 0.172 0.000 1.349 2224 C CA -0.626 58.474 59.018 0.137 0.000 1.518 2224 C CB 1.936 29.763 27.740 0.144 0.000 1.934 2224 C HN 0.585 nan 8.230 nan 0.000 0.462 2225 E N 0.723 121.009 120.200 0.144 0.000 2.449 2225 E HA 0.594 4.943 4.350 -0.001 0.000 0.278 2225 E C -1.779 174.751 176.600 -0.117 0.000 0.992 2225 E CA -0.754 55.704 56.400 0.096 0.000 0.807 2225 E CB 1.280 31.087 29.700 0.178 0.000 1.350 2225 E HN 0.373 nan 8.360 nan 0.000 0.462 2226 M N 1.858 121.126 119.600 -0.553 0.000 2.149 2226 M HA 0.318 4.798 4.480 -0.001 0.000 0.342 2226 M C -0.963 175.105 176.300 -0.387 0.000 1.068 2226 M CA -0.276 54.630 55.300 -0.658 0.000 0.991 2226 M CB 1.170 33.055 32.600 -1.193 0.000 1.596 2226 M HN 0.577 nan 8.290 nan 0.000 0.439 2227 Q N 1.869 121.661 119.800 -0.013 0.000 2.322 2227 Q HA 0.385 4.725 4.340 -0.001 0.000 0.265 2227 Q C -0.666 175.417 176.000 0.138 0.000 0.985 2227 Q CA -0.544 55.280 55.803 0.035 0.000 0.849 2227 Q CB 3.028 31.874 28.738 0.181 0.000 1.274 2227 Q HN 0.455 nan 8.270 nan 0.000 0.449 2228 K N 2.678 123.022 120.400 -0.095 0.000 2.248 2228 K HA 0.304 4.623 4.320 -0.001 0.000 0.281 2228 K C -1.496 175.050 176.600 -0.090 0.000 1.054 2228 K CA -0.230 56.005 56.287 -0.086 0.000 0.903 2228 K CB 0.663 33.011 32.500 -0.253 0.000 1.077 2228 K HN 0.399 nan 8.250 nan 0.000 0.474 2229 W N 1.649 122.867 121.300 -0.136 0.000 2.781 2229 W HA 0.318 4.978 4.660 -0.001 0.000 0.345 2229 W C -0.219 176.284 176.519 -0.025 0.000 1.085 2229 W CA -0.666 56.655 57.345 -0.041 0.000 1.198 2229 W CB 2.060 31.541 29.460 0.036 0.000 1.423 2229 W HN 0.392 nan 8.180 nan 0.000 0.532 2230 S N 1.306 117.162 115.700 0.260 0.000 2.475 2230 S HA 0.647 5.116 4.470 -0.001 0.000 0.281 2230 S C -1.182 173.585 174.600 0.277 0.000 1.198 2230 S CA -0.417 57.962 58.200 0.298 0.000 1.063 2230 S CB 0.134 63.494 63.200 0.266 0.000 0.972 2230 S HN 0.248 nan 8.310 nan 0.000 0.486 2231 V N 6.833 126.893 119.914 0.242 0.000 2.419 2231 V HA 0.437 4.556 4.120 -0.001 0.000 0.287 2231 V C -0.350 175.822 176.094 0.129 0.000 1.017 2231 V CA -0.989 61.412 62.300 0.169 0.000 0.844 2231 V CB 1.068 32.975 31.823 0.141 0.000 1.011 2231 V HN 1.029 nan 8.190 nan 0.000 0.429 2232 N N 3.805 122.565 118.700 0.101 0.000 2.740 2232 N HA -0.201 4.539 4.740 -0.001 0.000 0.248 2232 N C 1.161 176.709 175.510 0.065 0.000 1.062 2232 N CA 1.341 54.434 53.050 0.071 0.000 0.704 2232 N CB -1.029 37.493 38.487 0.059 0.000 0.968 2232 N HN 1.580 nan 8.380 nan 0.000 0.547 2233 G N -2.629 106.218 108.800 0.078 0.000 2.162 2233 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 2233 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 2233 G C -0.050 174.871 174.900 0.035 0.000 0.976 2233 G CA 0.508 45.637 45.100 0.048 0.000 0.655 2233 G HN 0.603 nan 8.290 nan 0.000 0.533 2234 V N 0.072 120.047 119.914 0.100 0.000 2.789 2234 V HA 0.495 4.614 4.120 -0.001 0.000 0.311 2234 V C 0.087 176.360 176.094 0.299 0.000 1.073 2234 V CA -1.415 60.954 62.300 0.114 0.000 0.921 2234 V CB 1.896 33.783 31.823 0.107 0.000 1.009 2234 V HN 0.235 nan 8.190 nan 0.000 0.426 2235 Y N 3.439 123.807 120.300 0.112 0.000 2.346 2235 Y HA 0.510 5.059 4.550 -0.001 0.000 0.330 2235 Y C 0.807 176.796 175.900 0.148 0.000 1.178 2235 Y CA -0.576 57.597 58.100 0.121 0.000 1.331 2235 Y CB 1.065 39.579 38.460 0.089 0.000 1.253 2235 Y HN 0.484 nan 8.280 nan 0.000 0.529 2236 R N 3.105 123.775 120.500 0.283 0.000 2.817 2236 R HA 0.616 4.956 4.340 -0.001 0.000 0.268 2236 R C -1.582 174.812 176.300 0.156 0.000 1.027 2236 R CA -1.139 55.085 56.100 0.207 0.000 0.928 2236 R CB 2.580 32.994 30.300 0.190 0.000 1.228 2236 R HN 0.644 nan 8.270 nan 0.000 0.469 2237 I N 0.400 121.039 120.570 0.116 0.000 2.499 2237 I HA 0.410 4.579 4.170 -0.001 0.000 0.288 2237 I C 0.097 176.265 176.117 0.085 0.000 1.048 2237 I CA -0.675 60.671 61.300 0.077 0.000 1.062 2237 I CB 2.356 40.333 38.000 -0.038 0.000 1.238 2237 I HN 0.666 nan 8.210 nan 0.000 0.426 2238 G N 5.117 114.011 108.800 0.157 0.000 2.473 2238 G HA2 0.658 4.617 3.960 -0.001 0.000 0.321 2238 G HA3 0.658 4.617 3.960 -0.001 0.000 0.321 2238 G C -1.690 173.294 174.900 0.139 0.000 1.200 2238 G CA -0.579 44.620 45.100 0.166 0.000 0.963 2238 G HN 0.381 nan 8.290 nan 0.000 0.483 2239 L N 1.012 122.210 121.223 -0.041 0.000 2.265 2239 L HA 0.684 5.024 4.340 -0.001 0.000 0.289 2239 L C -1.351 175.439 176.870 -0.134 0.000 1.033 2239 L CA -0.998 53.801 54.840 -0.069 0.000 0.814 2239 L CB 0.225 42.201 42.059 -0.139 0.000 1.203 2239 L HN 0.464 nan 8.230 nan 0.000 0.423 2240 Y N 3.022 123.385 120.300 0.104 0.000 2.621 2240 Y HA 0.798 5.347 4.550 -0.001 0.000 0.334 2240 Y C 0.442 176.405 175.900 0.105 0.000 1.074 2240 Y CA -0.624 57.570 58.100 0.156 0.000 1.149 2240 Y CB 1.454 40.040 38.460 0.210 0.000 1.302 2240 Y HN 0.689 nan 8.280 nan 0.000 0.501 2241 A N 1.001 123.979 122.820 0.264 0.000 2.304 2241 A HA 0.547 4.866 4.320 -0.001 0.000 0.301 2241 A C 0.032 177.718 177.584 0.170 0.000 1.132 2241 A CA -0.390 51.748 52.037 0.169 0.000 0.819 2241 A CB 0.228 19.304 19.000 0.126 0.000 1.094 2241 A HN 0.936 nan 8.150 nan 0.000 0.492 2242 L N 0.593 121.891 121.223 0.125 0.000 2.664 2242 L HA 0.251 4.590 4.340 -0.001 0.000 0.233 2242 L C 0.381 177.298 176.870 0.078 0.000 1.113 2242 L CA 0.386 55.289 54.840 0.105 0.000 0.896 2242 L CB -0.118 41.995 42.059 0.091 0.000 1.163 2242 L HN 0.877 nan 8.230 nan 0.000 0.497 2243 K N -1.312 119.131 120.400 0.071 0.000 2.610 2243 K HA 0.229 4.548 4.320 -0.001 0.000 0.267 2243 K C -1.736 174.894 176.600 0.050 0.000 0.943 2243 K CA -0.867 55.453 56.287 0.055 0.000 0.862 2243 K CB 1.136 33.660 32.500 0.040 0.000 1.376 2243 K HN -0.315 nan 8.250 nan 0.000 0.412 2244 D N 2.882 123.310 120.400 0.046 0.000 2.406 2244 D HA 0.144 4.783 4.640 -0.001 0.000 0.234 2244 D C 0.146 176.465 176.300 0.032 0.000 1.196 2244 D CA 0.866 54.890 54.000 0.040 0.000 0.881 2244 D CB 0.294 41.115 40.800 0.034 0.000 1.205 2244 D HN 0.552 nan 8.370 nan 0.000 0.453 2245 M N -1.932 117.684 119.600 0.027 0.000 2.414 2245 M HA 0.457 4.936 4.480 -0.001 0.000 0.287 2245 M C -3.112 173.197 176.300 0.014 0.000 1.181 2245 M CA -2.038 53.274 55.300 0.020 0.000 0.933 2245 M CB 2.301 34.914 32.600 0.023 0.000 1.732 2245 M HN -0.131 nan 8.290 nan 0.000 0.486 2246 P HA 0.196 nan 4.420 nan 0.000 0.268 2246 P C -0.399 176.898 177.300 -0.006 0.000 1.204 2246 P CA 0.074 63.175 63.100 0.001 0.000 0.768 2246 P CB 0.644 32.342 31.700 -0.003 0.000 0.842 2247 A N 3.595 126.411 122.820 -0.006 0.000 2.513 2247 A HA 0.388 4.708 4.320 -0.001 0.000 0.274 2247 A C 1.458 179.026 177.584 -0.027 0.000 1.115 2247 A CA 1.010 53.040 52.037 -0.011 0.000 0.792 2247 A CB -1.632 17.363 19.000 -0.008 0.000 1.053 2247 A HN 0.840 nan 8.150 nan 0.000 0.515 2248 G N 1.943 110.721 108.800 -0.037 0.000 2.273 2248 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.162 2248 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.162 2248 G C 0.381 175.219 174.900 -0.103 0.000 1.006 2248 G CA 0.271 45.325 45.100 -0.078 0.000 0.704 2248 G HN 1.638 nan 8.290 nan 0.000 0.487 2249 T N -0.955 113.568 114.554 -0.053 0.000 2.899 2249 T HA 0.566 4.915 4.350 -0.001 0.000 0.295 2249 T C 0.018 174.717 174.700 -0.003 0.000 1.033 2249 T CA 0.049 62.127 62.100 -0.037 0.000 1.084 2249 T CB 2.474 71.340 68.868 -0.004 0.000 0.979 2249 T HN 0.360 nan 8.240 nan 0.000 0.532 2250 E N 1.953 122.175 120.200 0.037 0.000 2.167 2250 E HA 0.316 4.666 4.350 -0.001 0.000 0.284 2250 E C -0.460 176.226 176.600 0.144 0.000 1.016 2250 E CA -0.656 55.853 56.400 0.183 0.000 0.817 2250 E CB 0.468 30.361 29.700 0.321 0.000 1.080 2250 E HN 0.571 nan 8.360 nan 0.000 0.397 2251 L N 4.000 125.318 121.223 0.158 0.000 2.439 2251 L HA 0.320 4.660 4.340 -0.001 0.000 0.269 2251 L C 0.481 177.430 176.870 0.131 0.000 1.179 2251 L CA -0.014 54.901 54.840 0.125 0.000 0.828 2251 L CB 0.807 42.941 42.059 0.124 0.000 1.106 2251 L HN 0.714 nan 8.230 nan 0.000 0.467 2252 T N -1.085 113.537 114.554 0.115 0.000 2.769 2252 T HA 0.641 4.990 4.350 -0.001 0.000 0.306 2252 T C -1.046 173.747 174.700 0.156 0.000 1.400 2252 T CA -0.841 61.304 62.100 0.074 0.000 1.007 2252 T CB 1.835 70.672 68.868 -0.052 0.000 1.392 2252 T HN 0.614 nan 8.240 nan 0.000 0.500 2253 Y N -1.116 119.196 120.300 0.020 0.000 2.744 2253 Y HA 0.799 5.348 4.550 -0.001 0.000 0.330 2253 Y C -1.751 174.161 175.900 0.020 0.000 1.263 2253 Y CA -1.343 56.793 58.100 0.059 0.000 1.065 2253 Y CB 0.785 39.331 38.460 0.142 0.000 1.306 2253 Y HN 0.647 nan 8.280 nan 0.000 0.459 2254 D N 0.811 121.469 120.400 0.429 0.000 2.485 2254 D HA 0.242 4.881 4.640 -0.001 0.000 0.221 2254 D C 0.197 176.926 176.300 0.715 0.000 1.112 2254 D CA -0.226 53.986 54.000 0.352 0.000 0.911 2254 D CB -0.250 40.693 40.800 0.239 0.000 1.019 2254 D HN 0.666 nan 8.370 nan 0.000 0.516 2255 Y N 1.775 122.402 120.300 0.544 0.000 2.283 2255 Y HA -0.309 4.240 4.550 -0.001 0.000 0.285 2255 Y C 2.094 178.095 175.900 0.170 0.000 1.176 2255 Y CA 0.073 58.352 58.100 0.298 0.000 1.229 2255 Y CB -0.013 38.467 38.460 0.033 0.000 0.975 2255 Y HN 0.452 nan 8.280 nan 0.000 0.537 2256 N N 0.475 119.365 118.700 0.316 0.000 2.023 2256 N HA -0.258 4.481 4.740 -0.001 0.000 0.200 2256 N C 1.669 177.258 175.510 0.132 0.000 1.048 2256 N CA 2.015 55.166 53.050 0.168 0.000 0.872 2256 N CB -0.903 37.678 38.487 0.157 0.000 1.070 2256 N HN 0.310 nan 8.380 nan 0.000 0.441 2257 F N 1.865 121.759 119.950 -0.095 0.000 2.163 2257 F HA -0.047 4.479 4.527 -0.001 0.000 0.297 2257 F C 2.449 178.107 175.800 -0.237 0.000 1.094 2257 F CA 1.411 59.265 58.000 -0.244 0.000 1.290 2257 F CB -0.515 38.224 39.000 -0.436 0.000 1.017 2257 F HN 0.152 nan 8.300 nan 0.000 0.483 2258 H N -1.355 117.548 119.070 -0.277 0.000 2.355 2258 H HA 0.122 4.677 4.556 -0.001 0.000 0.303 2258 H C 1.180 176.359 175.328 -0.248 0.000 1.061 2258 H CA 0.958 56.742 56.048 -0.441 0.000 1.368 2258 H CB -0.828 28.747 29.762 -0.312 0.000 1.412 2258 H HN 0.137 nan 8.280 nan 0.000 0.523 2259 S N 0.828 116.562 115.700 0.057 0.000 2.523 2259 S HA 0.096 4.565 4.470 -0.001 0.000 0.275 2259 S C -0.326 174.293 174.600 0.032 0.000 1.281 2259 S CA -0.640 57.547 58.200 -0.021 0.000 1.050 2259 S CB -0.159 62.952 63.200 -0.149 0.000 0.937 2259 S HN 0.159 nan 8.310 nan 0.000 0.492 2260 F N 5.379 125.264 119.950 -0.107 0.000 2.612 2260 F HA 0.082 4.608 4.527 -0.001 0.000 0.389 2260 F C 0.840 176.646 175.800 0.011 0.000 1.055 2260 F CA -0.030 57.932 58.000 -0.063 0.000 1.232 2260 F CB 0.294 39.227 39.000 -0.113 0.000 1.044 2260 F HN 0.560 nan 8.300 nan 0.000 0.560 2261 N N 6.217 124.601 118.700 -0.527 0.000 2.814 2261 N HA -0.015 4.725 4.740 -0.001 0.000 0.304 2261 N C -0.515 174.773 175.510 -0.370 0.000 1.211 2261 N CA 0.059 52.898 53.050 -0.353 0.000 1.158 2261 N CB 0.022 38.319 38.487 -0.317 0.000 1.458 2261 N HN 0.320 nan 8.380 nan 0.000 0.519 2262 V N 2.154 122.048 119.914 -0.034 0.000 2.415 2262 V HA -0.081 4.039 4.120 -0.001 0.000 0.252 2262 V C 0.802 176.898 176.094 0.003 0.000 1.043 2262 V CA -0.056 62.330 62.300 0.143 0.000 1.149 2262 V CB -0.594 31.341 31.823 0.187 0.000 1.143 2262 V HN 0.296 nan 8.190 nan 0.000 0.478 2263 E N 4.810 125.001 120.200 -0.014 0.000 2.877 2263 E HA -0.054 4.295 4.350 -0.001 0.000 0.230 2263 E C 0.682 177.286 176.600 0.008 0.000 1.126 2263 E CA 0.487 56.881 56.400 -0.010 0.000 0.946 2263 E CB 0.047 29.747 29.700 -0.000 0.000 0.965 2263 E HN 0.624 nan 8.360 nan 0.000 0.529 2264 K N 0.499 120.913 120.400 0.022 0.000 2.191 2264 K HA -0.064 4.256 4.320 -0.001 0.000 0.154 2264 K C -0.879 175.767 176.600 0.077 0.000 1.928 2264 K CA 0.080 56.404 56.287 0.062 0.000 1.002 2264 K CB -0.034 32.520 32.500 0.090 0.000 1.876 2264 K HN 0.510 nan 8.250 nan 0.000 0.477 2265 Q N 1.408 121.239 119.800 0.052 0.000 3.244 2265 Q HA -0.292 4.047 4.340 -0.001 0.000 0.287 2265 Q C -0.471 175.550 176.000 0.036 0.000 1.615 2265 Q CA 1.259 57.083 55.803 0.034 0.000 0.637 2265 Q CB -0.380 28.361 28.738 0.005 0.000 1.140 2265 Q HN 0.327 nan 8.270 nan 0.000 0.516 2266 Q N 2.280 122.094 119.800 0.023 0.000 3.058 2266 Q HA 0.773 5.113 4.340 -0.001 0.000 0.200 2266 Q C -0.374 175.615 176.000 -0.019 0.000 1.157 2266 Q CA -0.895 54.914 55.803 0.011 0.000 0.438 2266 Q CB 0.785 29.532 28.738 0.015 0.000 5.373 2266 Q HN 0.670 nan 8.270 nan 0.000 0.311 2267 L N 0.501 121.707 121.223 -0.029 0.000 2.505 2267 L HA 0.339 4.679 4.340 -0.001 0.000 0.266 2267 L C -0.949 175.905 176.870 -0.027 0.000 0.954 2267 L CA -1.013 53.811 54.840 -0.027 0.000 0.852 2267 L CB 1.944 43.998 42.059 -0.008 0.000 1.282 2267 L HN 0.718 nan 8.230 nan 0.000 0.403 2268 c N 3.797 122.387 118.600 -0.016 0.000 2.421 2268 c HA 0.025 4.595 4.570 -0.001 0.000 0.401 2268 c C 1.189 175.293 174.090 0.023 0.000 1.493 2268 c CA -0.079 56.264 56.329 0.022 0.000 1.416 2268 c CB -0.722 41.836 42.510 0.080 0.000 2.451 2268 c HN 0.719 nan 8.230 nan 0.000 0.624 2269 K N 4.806 125.212 120.400 0.010 0.000 2.498 2269 K HA 0.085 4.405 4.320 -0.001 0.000 0.207 2269 K C 1.596 178.209 176.600 0.021 0.000 1.033 2269 K CA 0.582 56.876 56.287 0.011 0.000 1.138 2269 K CB -0.575 31.923 32.500 -0.002 0.000 0.860 2269 K HN 1.016 nan 8.250 nan 0.000 0.490 2270 c N -1.049 117.570 118.600 0.032 0.000 2.436 2270 c HA 0.138 4.708 4.570 -0.001 0.000 0.277 2270 c C 1.499 175.626 174.090 0.062 0.000 1.241 2270 c CA 0.735 57.087 56.329 0.037 0.000 1.721 2270 c CB -0.956 41.570 42.510 0.028 0.000 2.043 2270 c HN 0.592 nan 8.230 nan 0.000 0.472 2271 G N -0.619 108.235 108.800 0.091 0.000 2.186 2271 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.130 2271 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.130 2271 G C -0.576 174.432 174.900 0.180 0.000 1.031 2271 G CA 0.040 45.200 45.100 0.100 0.000 0.697 2271 G HN 0.640 nan 8.290 nan 0.000 0.494 2272 F N 1.368 121.317 119.950 -0.002 0.000 2.458 2272 F HA 0.579 5.105 4.527 -0.001 0.000 0.336 2272 F C 1.409 177.209 175.800 0.001 0.000 1.114 2272 F CA -1.138 56.861 58.000 -0.002 0.000 0.987 2272 F CB 1.222 40.219 39.000 -0.005 0.000 1.130 2272 F HN 0.156 nan 8.300 nan 0.000 0.458 2273 E N 2.888 122.698 120.200 -0.650 0.000 2.114 2273 E HA -0.236 4.114 4.350 -0.001 0.000 0.199 2273 E C 0.483 176.860 176.600 -0.372 0.000 1.008 2273 E CA 1.597 57.702 56.400 -0.492 0.000 0.810 2273 E CB -0.013 29.361 29.700 -0.544 0.000 0.739 2273 E HN 0.491 nan 8.360 nan 0.000 0.456 2274 K N 0.801 120.906 120.400 -0.493 0.000 2.814 2274 K HA 0.143 4.463 4.320 -0.001 0.000 0.213 2274 K C -0.497 176.197 176.600 0.158 0.000 1.113 2274 K CA -0.313 55.924 56.287 -0.084 0.000 1.145 2274 K CB 0.305 32.806 32.500 0.001 0.000 0.948 2274 K HN 0.182 nan 8.250 nan 0.000 0.464 2275 c N 0.186 118.886 118.600 0.167 0.000 2.227 2275 c HA 0.312 4.882 4.570 -0.001 0.000 0.333 2275 c C 1.551 175.708 174.090 0.111 0.000 1.145 2275 c CA -0.894 55.559 56.329 0.206 0.000 1.643 2275 c CB -0.502 42.149 42.510 0.235 0.000 2.185 2275 c HN 0.630 nan 8.230 nan 0.000 0.497 2276 R N 3.066 123.627 120.500 0.102 0.000 2.227 2276 R HA -0.043 4.296 4.340 -0.001 0.000 0.246 2276 R C 1.958 178.282 176.300 0.040 0.000 1.119 2276 R CA 2.743 58.879 56.100 0.060 0.000 0.930 2276 R CB -0.553 29.781 30.300 0.056 0.000 0.912 2276 R HN 1.275 nan 8.270 nan 0.000 0.435 2277 G N 0.348 109.171 108.800 0.040 0.000 3.141 2277 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.205 2277 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.205 2277 G C 0.215 175.102 174.900 -0.022 0.000 1.924 2277 G CA -0.185 44.923 45.100 0.015 0.000 1.573 2277 G HN 0.449 nan 8.290 nan 0.000 0.591 2278 I N 2.485 123.043 120.570 -0.020 0.000 3.197 2278 I HA 0.257 4.427 4.170 -0.001 0.000 0.293 2278 I C 1.148 177.210 176.117 -0.093 0.000 1.227 2278 I CA -0.380 60.897 61.300 -0.038 0.000 1.369 2278 I CB -0.554 37.434 38.000 -0.021 0.000 1.441 2278 I HN 0.366 nan 8.210 nan 0.000 0.539 2279 I N 0.000 120.482 120.570 -0.146 0.000 2.984 2279 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 2279 I CA 0.000 61.111 61.300 -0.315 0.000 1.566 2279 I CB 0.000 37.839 38.000 -0.268 0.000 1.214 2279 I HN 0.000 nan 8.210 nan 0.000 0.494