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 3l88_1_C DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGIKP PPNCQIVENT DTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKSA TIQLRLYFDS SGNLLTDESN LKIPLKNKSS XXXXXXXTSS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLVPL NISIMLNSRT DATA SEQUENCE ISSNVAYAIQ FEWNLNAKES PESNIATLTT SPFFFSYIRE D 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 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.166 176.117 0.082 0.000 1.063 131 I CA 0.000 61.312 61.300 0.019 0.000 1.566 131 I CB 0.000 38.026 38.000 0.044 0.000 1.214 132 N N 1.255 119.989 118.700 0.055 0.000 2.177 132 N HA 0.399 5.139 4.740 0.000 0.000 0.218 132 N C -0.026 175.618 175.510 0.222 0.000 1.182 132 N CA 0.543 53.647 53.050 0.091 0.000 0.882 132 N CB 1.428 39.900 38.487 -0.025 0.000 1.052 132 N HN 0.676 nan 8.380 nan 0.000 0.519 133 T N 0.983 115.592 114.554 0.091 0.000 2.879 133 T HA 0.410 4.761 4.350 0.000 0.000 0.290 133 T C -1.488 172.911 174.700 -0.503 0.000 0.993 133 T CA -0.480 61.505 62.100 -0.192 0.000 0.975 133 T CB 2.001 70.575 68.868 -0.491 0.000 0.981 133 T HN -0.085 nan 8.240 nan 0.000 0.439 134 L N 5.828 126.650 121.223 -0.669 0.000 2.349 134 L HA 0.908 5.248 4.340 0.000 0.000 0.278 134 L C -1.592 175.221 176.870 -0.095 0.000 0.996 134 L CA -0.137 54.323 54.840 -0.635 0.000 0.825 134 L CB 0.823 42.172 42.059 -1.184 0.000 1.243 134 L HN 0.803 nan 8.230 nan 0.000 0.412 135 W N 2.457 123.681 121.300 -0.128 0.000 2.959 135 W HA 0.488 5.148 4.660 0.000 0.000 0.358 135 W C 0.008 176.529 176.519 0.004 0.000 1.228 135 W CA -0.528 56.799 57.345 -0.030 0.000 1.183 135 W CB 0.193 29.634 29.460 -0.033 0.000 1.467 135 W HN 0.484 nan 8.180 nan 0.000 0.578 136 T N -0.495 114.103 114.554 0.073 0.000 3.129 136 T HA 0.450 4.800 4.350 0.000 0.000 0.251 136 T C 0.955 175.427 174.700 -0.380 0.000 1.117 136 T CA 0.791 62.837 62.100 -0.089 0.000 1.034 136 T CB -0.822 68.017 68.868 -0.048 0.000 0.968 136 T HN 1.979 nan 8.240 nan 0.000 0.526 137 G N 1.229 109.385 108.800 -1.074 0.000 2.758 137 G HA2 -0.109 3.852 3.960 0.000 0.000 0.686 137 G HA3 -0.109 3.852 3.960 0.000 0.000 0.686 137 G C -0.605 173.705 174.900 -0.985 0.000 1.389 137 G CA -0.677 43.638 45.100 -1.309 0.000 0.845 137 G HN 0.583 nan 8.290 nan 0.000 0.572 138 I N 0.779 120.835 120.570 -0.856 0.000 2.474 138 I HA 0.344 4.514 4.170 0.000 0.000 0.287 138 I C 0.946 176.903 176.117 -0.266 0.000 1.048 138 I CA -0.151 60.864 61.300 -0.476 0.000 1.383 138 I CB 1.326 39.126 38.000 -0.333 0.000 1.412 138 I HN 0.768 nan 8.210 nan 0.000 0.531 139 K N 4.154 124.449 120.400 -0.175 0.000 3.653 139 K HA -0.131 4.189 4.320 0.000 0.000 0.275 139 K C -2.324 174.208 176.600 -0.112 0.000 0.962 139 K CA 0.026 56.248 56.287 -0.109 0.000 0.773 139 K CB -1.083 31.368 32.500 -0.082 0.000 1.463 139 K HN 0.403 nan 8.250 nan 0.000 0.450 140 P HA 0.279 nan 4.420 nan 0.000 0.276 140 P C -2.374 174.885 177.300 -0.068 0.000 1.252 140 P CA -1.240 61.798 63.100 -0.103 0.000 0.802 140 P CB 0.483 32.120 31.700 -0.105 0.000 1.035 141 P HA 0.224 nan 4.420 nan 0.000 0.273 141 P C -2.543 174.734 177.300 -0.038 0.000 1.250 141 P CA -1.695 61.380 63.100 -0.041 0.000 0.793 141 P CB -1.385 30.295 31.700 -0.033 0.000 1.011 142 P HA -0.024 nan 4.420 nan 0.000 0.258 142 P C 0.355 177.640 177.300 -0.025 0.000 1.187 142 P CA 0.748 63.829 63.100 -0.033 0.000 0.767 142 P CB -0.315 31.367 31.700 -0.030 0.000 0.770 143 N N 1.872 120.559 118.700 -0.023 0.000 2.118 143 N HA 0.052 4.792 4.740 0.000 0.000 0.226 143 N C -0.314 175.196 175.510 -0.000 0.000 1.305 143 N CA -0.150 52.893 53.050 -0.011 0.000 0.890 143 N CB -0.295 38.184 38.487 -0.013 0.000 1.118 143 N HN 0.396 nan 8.380 nan 0.000 0.511 144 C N -1.241 118.056 119.300 -0.005 0.000 3.285 144 C HA 0.716 5.176 4.460 0.000 0.000 0.320 144 C C -1.516 173.473 174.990 -0.001 0.000 1.411 144 C CA -0.793 58.229 59.018 0.007 0.000 1.429 144 C CB 1.490 29.242 27.740 0.019 0.000 1.812 144 C HN 0.227 nan 8.230 nan 0.000 0.454 145 Q N 0.804 120.610 119.800 0.011 0.000 2.394 145 Q HA 0.438 4.778 4.340 0.000 0.000 0.261 145 Q C 0.233 176.240 176.000 0.012 0.000 1.023 145 Q CA -0.324 55.482 55.803 0.005 0.000 0.720 145 Q CB 2.036 30.780 28.738 0.011 0.000 1.241 145 Q HN 0.743 nan 8.270 nan 0.000 0.483 146 I N 0.566 121.132 120.570 -0.007 0.000 2.277 146 I HA -0.079 4.091 4.170 0.000 0.000 0.243 146 I C 0.676 176.794 176.117 0.002 0.000 1.094 146 I CA 0.781 62.079 61.300 -0.004 0.000 1.393 146 I CB 0.469 38.440 38.000 -0.047 0.000 1.078 146 I HN 0.267 nan 8.210 nan 0.000 0.417 147 V N 2.092 121.999 119.914 -0.011 0.000 2.389 147 V HA 0.001 4.121 4.120 0.000 0.000 0.264 147 V C 1.162 177.259 176.094 0.004 0.000 1.049 147 V CA 0.042 62.339 62.300 -0.005 0.000 0.932 147 V CB 0.921 32.734 31.823 -0.016 0.000 1.011 147 V HN 0.258 nan 8.190 nan 0.000 0.475 148 E N 4.789 124.997 120.200 0.014 0.000 2.113 148 E HA -0.274 4.076 4.350 0.000 0.000 0.210 148 E C 1.609 178.217 176.600 0.013 0.000 1.040 148 E CA 2.591 59.003 56.400 0.019 0.000 0.847 148 E CB -0.146 29.568 29.700 0.023 0.000 0.755 148 E HN 0.956 nan 8.360 nan 0.000 0.459 149 N N -1.018 117.687 118.700 0.008 0.000 2.327 149 N HA 0.000 4.741 4.740 0.000 0.000 0.231 149 N C -0.289 175.222 175.510 0.001 0.000 1.130 149 N CA -0.031 53.022 53.050 0.005 0.000 0.845 149 N CB 0.472 38.961 38.487 0.004 0.000 1.073 149 N HN -0.067 nan 8.380 nan 0.000 0.496 150 T N -1.110 113.443 114.554 -0.001 0.000 2.904 150 T HA 0.204 4.554 4.350 0.000 0.000 0.290 150 T C 1.158 175.856 174.700 -0.004 0.000 1.018 150 T CA 0.468 62.564 62.100 -0.005 0.000 1.075 150 T CB 1.016 69.879 68.868 -0.010 0.000 0.986 150 T HN 0.378 nan 8.240 nan 0.000 0.523 151 D N 1.832 122.228 120.400 -0.006 0.000 2.240 151 D HA 0.159 4.799 4.640 0.000 0.000 0.206 151 D C 0.919 177.216 176.300 -0.006 0.000 0.963 151 D CA 0.814 54.812 54.000 -0.005 0.000 0.863 151 D CB -0.154 40.643 40.800 -0.005 0.000 0.973 151 D HN 0.670 nan 8.370 nan 0.000 0.501 152 T N 0.542 115.091 114.554 -0.009 0.000 2.885 152 T HA 0.459 4.809 4.350 0.000 0.000 0.285 152 T C -0.411 174.281 174.700 -0.014 0.000 1.019 152 T CA -0.885 61.209 62.100 -0.011 0.000 1.010 152 T CB 1.503 70.363 68.868 -0.014 0.000 1.022 152 T HN 0.153 nan 8.240 nan 0.000 0.466 153 N N 3.280 121.972 118.700 -0.013 0.000 2.411 153 N HA 0.069 4.809 4.740 0.000 0.000 0.261 153 N C 0.292 175.786 175.510 -0.027 0.000 1.248 153 N CA 0.026 53.066 53.050 -0.017 0.000 0.885 153 N CB 0.417 38.895 38.487 -0.015 0.000 1.062 153 N HN 0.742 nan 8.380 nan 0.000 0.471 154 D N -0.563 119.817 120.400 -0.033 0.000 2.501 154 D HA 0.243 4.883 4.640 0.000 0.000 0.224 154 D C 0.335 176.596 176.300 -0.066 0.000 1.202 154 D CA -0.526 53.446 54.000 -0.047 0.000 0.829 154 D CB 0.063 40.835 40.800 -0.047 0.000 1.023 154 D HN 0.421 nan 8.370 nan 0.000 0.499 155 G N -0.317 108.447 108.800 -0.062 0.000 2.733 155 G HA2 0.499 4.459 3.960 0.000 0.000 0.297 155 G HA3 0.499 4.459 3.960 0.000 0.000 0.297 155 G C -1.423 173.437 174.900 -0.067 0.000 1.422 155 G CA -1.100 43.950 45.100 -0.082 0.000 0.942 155 G HN -0.027 nan 8.290 nan 0.000 0.510 156 K N 1.076 121.429 120.400 -0.078 0.000 2.334 156 K HA 0.395 4.715 4.320 0.000 0.000 0.265 156 K C -0.844 175.715 176.600 -0.069 0.000 1.039 156 K CA -0.646 55.602 56.287 -0.063 0.000 0.920 156 K CB 2.135 34.600 32.500 -0.059 0.000 1.160 156 K HN 0.290 nan 8.250 nan 0.000 0.451 157 L N 2.712 123.907 121.223 -0.046 0.000 2.264 157 L HA 0.270 4.610 4.340 0.000 0.000 0.289 157 L C -0.663 176.204 176.870 -0.005 0.000 1.044 157 L CA 0.366 55.187 54.840 -0.033 0.000 0.807 157 L CB 1.370 43.428 42.059 -0.002 0.000 1.192 157 L HN 0.463 nan 8.230 nan 0.000 0.425 158 T N 6.803 121.371 114.554 0.023 0.000 2.743 158 T HA 0.559 4.909 4.350 0.000 0.000 0.292 158 T C -0.868 173.934 174.700 0.169 0.000 0.972 158 T CA -0.115 62.032 62.100 0.078 0.000 0.967 158 T CB 0.631 69.575 68.868 0.127 0.000 0.926 158 T HN 0.476 nan 8.240 nan 0.000 0.459 159 L N 5.424 126.754 121.223 0.178 0.000 2.439 159 L HA 0.724 5.064 4.340 0.000 0.000 0.270 159 L C -1.372 175.690 176.870 0.320 0.000 0.972 159 L CA -0.596 54.405 54.840 0.268 0.000 0.836 159 L CB 1.740 43.941 42.059 0.236 0.000 1.255 159 L HN 0.411 nan 8.230 nan 0.000 0.404 160 V N 6.137 126.269 119.914 0.363 0.000 2.487 160 V HA 0.545 4.665 4.120 0.000 0.000 0.298 160 V C -0.390 175.825 176.094 0.202 0.000 1.028 160 V CA -0.542 61.942 62.300 0.306 0.000 0.860 160 V CB 1.650 33.618 31.823 0.241 0.000 0.991 160 V HN 0.606 nan 8.190 nan 0.000 0.427 161 L N 5.158 126.464 121.223 0.139 0.000 2.349 161 L HA 0.724 5.064 4.340 0.000 0.000 0.278 161 L C -0.878 176.063 176.870 0.118 0.000 0.996 161 L CA -0.740 54.163 54.840 0.106 0.000 0.825 161 L CB 2.104 44.266 42.059 0.171 0.000 1.243 161 L HN 0.369 nan 8.230 nan 0.000 0.412 162 V N 3.057 123.011 119.914 0.067 0.000 2.487 162 V HA 0.284 4.404 4.120 0.000 0.000 0.298 162 V C 0.048 176.140 176.094 -0.003 0.000 1.028 162 V CA -0.998 61.341 62.300 0.065 0.000 0.860 162 V CB 2.017 33.817 31.823 -0.037 0.000 0.991 162 V HN 0.627 nan 8.190 nan 0.000 0.427 163 K N 3.561 123.942 120.400 -0.031 0.000 2.412 163 K HA 0.155 4.475 4.320 0.000 0.000 0.284 163 K C -0.233 176.281 176.600 -0.144 0.000 1.046 163 K CA 0.122 56.286 56.287 -0.206 0.000 0.999 163 K CB 0.173 32.448 32.500 -0.375 0.000 0.941 163 K HN 0.546 nan 8.250 nan 0.000 0.474 164 N N 2.593 121.209 118.700 -0.140 0.000 2.648 164 N HA 0.186 4.926 4.740 0.000 0.000 0.261 164 N C 0.181 175.632 175.510 -0.098 0.000 1.138 164 N CA 0.652 53.636 53.050 -0.110 0.000 0.804 164 N CB 0.925 39.348 38.487 -0.106 0.000 1.237 164 N HN 0.756 nan 8.380 nan 0.000 0.532 165 G N 2.646 111.391 108.800 -0.091 0.000 2.660 165 G HA2 -0.360 3.601 3.960 0.000 0.000 0.321 165 G HA3 -0.360 3.601 3.960 0.000 0.000 0.321 165 G C 0.966 175.819 174.900 -0.079 0.000 1.246 165 G CA 0.453 45.507 45.100 -0.076 0.000 1.000 165 G HN 0.777 nan 8.290 nan 0.000 0.550 166 G N -0.094 108.672 108.800 -0.057 0.000 2.920 166 G HA2 0.465 4.426 3.960 0.000 0.000 0.208 166 G HA3 0.465 4.426 3.960 0.000 0.000 0.208 166 G C 0.639 175.519 174.900 -0.033 0.000 1.159 166 G CA 0.961 46.036 45.100 -0.042 0.000 0.784 166 G HN 0.671 nan 8.290 nan 0.000 0.535 167 L N -0.565 120.623 121.223 -0.059 0.000 2.286 167 L HA 0.604 4.944 4.340 0.000 0.000 0.265 167 L C -0.462 176.310 176.870 -0.163 0.000 1.012 167 L CA -1.238 53.555 54.840 -0.078 0.000 0.818 167 L CB 2.270 44.285 42.059 -0.073 0.000 1.337 167 L HN -0.281 nan 8.230 nan 0.000 0.438 168 V N 0.967 120.700 119.914 -0.302 0.000 2.427 168 V HA 0.321 4.441 4.120 0.000 0.000 0.286 168 V C -0.381 175.466 176.094 -0.411 0.000 1.034 168 V CA -0.626 61.438 62.300 -0.394 0.000 0.893 168 V CB 1.560 33.023 31.823 -0.600 0.000 0.982 168 V HN 0.619 nan 8.190 nan 0.000 0.452 169 N N 3.132 121.660 118.700 -0.286 0.000 2.455 169 N HA 0.605 5.345 4.740 0.000 0.000 0.280 169 N C 0.081 175.362 175.510 -0.382 0.000 1.055 169 N CA 0.044 52.913 53.050 -0.302 0.000 0.961 169 N CB 1.872 40.245 38.487 -0.190 0.000 1.121 169 N HN 0.869 nan 8.380 nan 0.000 0.476 170 G N 0.570 108.949 108.800 -0.701 0.000 2.482 170 G HA2 0.532 4.492 3.960 0.000 0.000 0.317 170 G HA3 0.532 4.492 3.960 0.000 0.000 0.317 170 G C -1.920 172.638 174.900 -0.570 0.000 1.241 170 G CA -0.288 44.164 45.100 -1.081 0.000 0.967 170 G HN 0.429 nan 8.290 nan 0.000 0.482 171 Y N 1.289 121.484 120.300 -0.175 0.000 2.362 171 Y HA 0.598 5.148 4.550 0.000 0.000 0.326 171 Y C -1.612 174.461 175.900 0.288 0.000 1.083 171 Y CA -1.097 57.101 58.100 0.163 0.000 1.073 171 Y CB 2.015 40.584 38.460 0.182 0.000 1.211 171 Y HN 0.630 nan 8.280 nan 0.000 0.433 172 V N 6.474 126.496 119.914 0.180 0.000 2.686 172 V HA 0.876 4.996 4.120 0.000 0.000 0.306 172 V C -1.514 174.610 176.094 0.049 0.000 1.065 172 V CA 0.268 62.679 62.300 0.184 0.000 0.894 172 V CB 1.942 33.849 31.823 0.140 0.000 1.004 172 V HN 1.009 nan 8.190 nan 0.000 0.424 173 S N 6.361 122.104 115.700 0.071 0.000 2.556 173 S HA 0.856 5.327 4.470 0.000 0.000 0.271 173 S C -1.607 172.956 174.600 -0.062 0.000 1.135 173 S CA -0.773 57.438 58.200 0.019 0.000 0.858 173 S CB 1.932 65.133 63.200 0.002 0.000 1.114 173 S HN 1.174 nan 8.310 nan 0.000 0.468 174 L N 1.812 122.905 121.223 -0.218 0.000 2.386 174 L HA 0.848 5.188 4.340 0.000 0.000 0.271 174 L C -1.581 175.148 176.870 -0.234 0.000 0.993 174 L CA -0.497 54.153 54.840 -0.317 0.000 0.819 174 L CB 2.022 43.658 42.059 -0.704 0.000 1.294 174 L HN 0.735 nan 8.230 nan 0.000 0.414 175 V N 3.952 123.765 119.914 -0.169 0.000 2.487 175 V HA 0.725 4.845 4.120 0.000 0.000 0.298 175 V C 0.580 176.588 176.094 -0.143 0.000 1.028 175 V CA -0.465 61.758 62.300 -0.129 0.000 0.860 175 V CB 1.496 33.275 31.823 -0.073 0.000 0.991 175 V HN 0.912 nan 8.190 nan 0.000 0.427 176 G N 2.478 111.183 108.800 -0.159 0.000 2.444 176 G HA2 0.463 4.423 3.960 0.000 0.000 0.268 176 G HA3 0.463 4.423 3.960 0.000 0.000 0.268 176 G C 0.444 175.279 174.900 -0.108 0.000 1.203 176 G CA -0.121 44.883 45.100 -0.161 0.000 0.835 176 G HN 0.519 nan 8.290 nan 0.000 0.543 177 V N 1.365 121.223 119.914 -0.095 0.000 2.854 177 V HA 0.087 4.207 4.120 0.000 0.000 0.236 177 V C 1.765 177.822 176.094 -0.061 0.000 1.157 177 V CA 1.214 63.473 62.300 -0.067 0.000 1.187 177 V CB -0.038 31.752 31.823 -0.056 0.000 0.949 177 V HN 0.842 nan 8.190 nan 0.000 0.488 178 S N 0.364 116.026 115.700 -0.065 0.000 2.614 178 S HA 0.068 4.538 4.470 0.000 0.000 0.265 178 S C 0.744 175.307 174.600 -0.061 0.000 1.303 178 S CA -0.122 58.045 58.200 -0.055 0.000 1.000 178 S CB 0.914 64.084 63.200 -0.050 0.000 0.935 178 S HN 0.330 nan 8.310 nan 0.000 0.551 179 D N 1.529 121.900 120.400 -0.047 0.000 2.144 179 D HA -0.039 4.601 4.640 0.000 0.000 0.199 179 D C 1.952 178.219 176.300 -0.056 0.000 0.984 179 D CA 1.768 55.741 54.000 -0.045 0.000 0.834 179 D CB -0.791 39.990 40.800 -0.031 0.000 0.955 179 D HN 0.739 nan 8.370 nan 0.000 0.465 180 T N 0.094 114.615 114.554 -0.055 0.000 2.708 180 T HA -0.099 4.251 4.350 0.000 0.000 0.266 180 T C 2.257 176.902 174.700 -0.090 0.000 1.037 180 T CA 0.843 62.908 62.100 -0.059 0.000 1.146 180 T CB -0.460 68.380 68.868 -0.047 0.000 0.865 180 T HN -0.022 nan 8.240 nan 0.000 0.435 181 V N 2.643 122.491 119.914 -0.110 0.000 2.287 181 V HA -0.145 3.976 4.120 0.000 0.000 0.248 181 V C 1.981 177.935 176.094 -0.233 0.000 1.053 181 V CA 1.477 63.675 62.300 -0.171 0.000 1.027 181 V CB -0.564 31.159 31.823 -0.166 0.000 0.646 181 V HN 0.474 nan 8.190 nan 0.000 0.447 182 N N -0.180 118.415 118.700 -0.174 0.000 2.434 182 N HA -0.017 4.723 4.740 0.000 0.000 0.196 182 N C 1.361 176.795 175.510 -0.128 0.000 1.183 182 N CA 0.460 53.407 53.050 -0.171 0.000 0.849 182 N CB 0.292 38.718 38.487 -0.101 0.000 0.992 182 N HN 0.627 nan 8.380 nan 0.000 0.460 183 Q N -0.824 118.905 119.800 -0.119 0.000 2.189 183 Q HA 0.311 4.651 4.340 0.000 0.000 0.223 183 Q C 1.514 177.476 176.000 -0.063 0.000 0.828 183 Q CA -0.179 55.583 55.803 -0.067 0.000 0.967 183 Q CB 0.516 29.230 28.738 -0.040 0.000 1.139 183 Q HN 0.287 nan 8.270 nan 0.000 0.497 184 M N -0.247 119.273 119.600 -0.135 0.000 2.159 184 M HA -0.102 4.378 4.480 0.000 0.000 0.263 184 M C 0.594 176.955 176.300 0.102 0.000 1.063 184 M CA 1.397 56.650 55.300 -0.078 0.000 1.110 184 M CB -0.001 32.488 32.600 -0.185 0.000 1.374 184 M HN 0.155 nan 8.290 nan 0.000 0.411 185 F N -0.039 119.819 119.950 -0.152 0.000 2.769 185 F HA 0.047 4.574 4.527 0.000 0.000 0.304 185 F C 2.136 177.876 175.800 -0.099 0.000 1.158 185 F CA 0.473 58.365 58.000 -0.180 0.000 1.398 185 F CB -1.655 37.123 39.000 -0.370 0.000 1.094 185 F HN 0.051 nan 8.300 nan 0.000 0.553 186 T N -0.302 114.315 114.554 0.104 0.000 3.113 186 T HA 0.015 4.365 4.350 0.000 0.000 0.256 186 T C 0.960 175.682 174.700 0.036 0.000 1.131 186 T CA 0.629 62.761 62.100 0.054 0.000 1.074 186 T CB 0.024 68.908 68.868 0.027 0.000 0.944 186 T HN 0.239 nan 8.240 nan 0.000 0.516 187 Q N 0.286 120.113 119.800 0.046 0.000 2.378 187 Q HA 0.348 4.688 4.340 0.000 0.000 0.276 187 Q C 0.709 176.711 176.000 0.003 0.000 1.083 187 Q CA -0.705 55.111 55.803 0.021 0.000 0.856 187 Q CB 1.528 30.280 28.738 0.023 0.000 1.383 187 Q HN 0.251 nan 8.270 nan 0.000 0.458 188 K N -1.097 119.296 120.400 -0.013 0.000 2.365 188 K HA 0.066 4.386 4.320 0.000 0.000 0.197 188 K C 0.566 177.139 176.600 -0.046 0.000 1.042 188 K CA 0.446 56.712 56.287 -0.036 0.000 0.987 188 K CB 0.304 32.786 32.500 -0.030 0.000 0.779 188 K HN 0.409 nan 8.250 nan 0.000 0.484 189 S N -0.018 115.669 115.700 -0.021 0.000 2.548 189 S HA 0.816 5.286 4.470 0.000 0.000 0.286 189 S C -0.865 173.750 174.600 0.024 0.000 1.098 189 S CA -0.519 57.672 58.200 -0.014 0.000 0.930 189 S CB 2.353 65.547 63.200 -0.011 0.000 1.070 189 S HN 0.367 nan 8.310 nan 0.000 0.480 190 A N 0.807 123.654 122.820 0.045 0.000 2.597 190 A HA 0.817 5.137 4.320 0.000 0.000 0.292 190 A C -0.689 176.961 177.584 0.112 0.000 1.057 190 A CA -0.503 51.595 52.037 0.100 0.000 0.674 190 A CB 1.273 20.399 19.000 0.210 0.000 1.278 190 A HN 1.329 nan 8.150 nan 0.000 0.416 191 T N 0.942 115.561 114.554 0.107 0.000 3.071 191 T HA 0.645 4.995 4.350 0.000 0.000 0.311 191 T C -1.536 173.239 174.700 0.124 0.000 1.042 191 T CA -0.210 61.959 62.100 0.115 0.000 1.028 191 T CB 0.311 69.225 68.868 0.076 0.000 1.068 191 T HN 0.616 nan 8.240 nan 0.000 0.451 192 I N 4.149 124.834 120.570 0.192 0.000 2.436 192 I HA 0.485 4.655 4.170 0.000 0.000 0.289 192 I C -0.314 175.974 176.117 0.284 0.000 1.010 192 I CA -0.691 60.730 61.300 0.202 0.000 1.098 192 I CB 2.149 40.256 38.000 0.177 0.000 1.266 192 I HN 0.498 nan 8.210 nan 0.000 0.434 193 Q N 7.039 126.959 119.800 0.200 0.000 2.310 193 Q HA 0.598 4.938 4.340 0.000 0.000 0.270 193 Q C -1.871 174.233 176.000 0.172 0.000 1.025 193 Q CA -0.669 55.238 55.803 0.173 0.000 0.772 193 Q CB 2.085 30.882 28.738 0.097 0.000 1.253 193 Q HN 0.610 nan 8.270 nan 0.000 0.450 194 L N 4.056 125.411 121.223 0.222 0.000 2.319 194 L HA 0.599 4.939 4.340 0.000 0.000 0.281 194 L C -0.401 176.525 176.870 0.093 0.000 1.005 194 L CA -0.623 54.334 54.840 0.194 0.000 0.828 194 L CB 1.609 43.856 42.059 0.314 0.000 1.227 194 L HN 0.454 nan 8.230 nan 0.000 0.415 195 R N 4.539 125.026 120.500 -0.021 0.000 2.255 195 R HA 0.628 4.969 4.340 0.000 0.000 0.326 195 R C -1.049 175.036 176.300 -0.359 0.000 0.986 195 R CA -0.576 55.377 56.100 -0.244 0.000 0.847 195 R CB 1.478 31.622 30.300 -0.261 0.000 1.111 195 R HN 0.504 nan 8.270 nan 0.000 0.452 196 L N 4.295 125.265 121.223 -0.422 0.000 2.296 196 L HA 0.492 4.832 4.340 0.000 0.000 0.286 196 L C -0.896 175.584 176.870 -0.650 0.000 1.023 196 L CA -0.932 53.655 54.840 -0.422 0.000 0.812 196 L CB 0.758 42.737 42.059 -0.133 0.000 1.223 196 L HN 0.486 nan 8.230 nan 0.000 0.421 197 Y N 2.279 122.367 120.300 -0.353 0.000 2.393 197 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 197 Y C -0.410 175.231 175.900 -0.432 0.000 0.988 197 Y CA -0.649 57.331 58.100 -0.201 0.000 1.078 197 Y CB 1.917 40.338 38.460 -0.064 0.000 1.203 197 Y HN 0.278 nan 8.280 nan 0.000 0.453 198 F N 1.420 121.562 119.950 0.319 0.000 2.551 198 F HA 0.363 4.890 4.527 0.000 0.000 0.316 198 F C 0.035 175.994 175.800 0.266 0.000 1.089 198 F CA -1.298 56.869 58.000 0.277 0.000 0.915 198 F CB 1.382 40.563 39.000 0.302 0.000 1.186 198 F HN 0.515 nan 8.300 nan 0.000 0.456 199 D N -0.419 120.203 120.400 0.370 0.000 2.398 199 D HA 0.091 4.731 4.640 0.000 0.000 0.264 199 D C 1.180 177.668 176.300 0.313 0.000 1.263 199 D CA -0.115 54.033 54.000 0.247 0.000 1.037 199 D CB 0.090 40.988 40.800 0.163 0.000 1.101 199 D HN 0.423 nan 8.370 nan 0.000 0.551 200 S N -1.714 114.106 115.700 0.200 0.000 2.515 200 S HA -0.071 4.399 4.470 0.000 0.000 0.231 200 S C 1.440 176.212 174.600 0.287 0.000 0.987 200 S CA 0.389 58.721 58.200 0.220 0.000 0.936 200 S CB -0.463 62.797 63.200 0.100 0.000 0.766 200 S HN 0.343 nan 8.310 nan 0.000 0.528 201 S N 0.423 116.267 115.700 0.239 0.000 2.575 201 S HA 0.463 4.933 4.470 0.000 0.000 0.215 201 S C 1.350 176.072 174.600 0.204 0.000 0.966 201 S CA 0.281 58.598 58.200 0.195 0.000 0.911 201 S CB 0.055 63.343 63.200 0.146 0.000 0.780 201 S HN 1.010 nan 8.310 nan 0.000 0.514 202 G N 2.304 111.272 108.800 0.280 0.000 2.143 202 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 202 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 202 G C -0.268 174.826 174.900 0.324 0.000 0.991 202 G CA -0.373 44.844 45.100 0.196 0.000 0.689 202 G HN 0.450 nan 8.290 nan 0.000 0.522 203 N N -0.080 118.837 118.700 0.362 0.000 2.498 203 N HA 0.472 5.212 4.740 0.000 0.000 0.287 203 N C 0.238 175.971 175.510 0.372 0.000 1.097 203 N CA -0.622 52.632 53.050 0.340 0.000 0.973 203 N CB 1.721 40.329 38.487 0.202 0.000 1.153 203 N HN 0.264 nan 8.380 nan 0.000 0.472 204 L N 2.049 123.430 121.223 0.265 0.000 2.499 204 L HA 0.102 4.442 4.340 0.000 0.000 0.273 204 L C -0.367 176.492 176.870 -0.019 0.000 1.195 204 L CA 0.326 55.137 54.840 -0.048 0.000 0.882 204 L CB 0.084 42.114 42.059 -0.049 0.000 1.133 204 L HN 0.390 nan 8.230 nan 0.000 0.483 205 L N 6.448 127.629 121.223 -0.070 0.000 2.302 205 L HA 0.175 4.515 4.340 0.000 0.000 0.285 205 L C 1.407 178.277 176.870 0.001 0.000 1.090 205 L CA -0.179 54.663 54.840 0.003 0.000 0.866 205 L CB 0.512 42.592 42.059 0.035 0.000 1.244 205 L HN 0.783 nan 8.230 nan 0.000 0.435 206 T N 0.373 114.931 114.554 0.007 0.000 2.777 206 T HA -0.145 4.205 4.350 0.000 0.000 0.266 206 T C 1.266 175.977 174.700 0.019 0.000 1.040 206 T CA 1.399 63.505 62.100 0.010 0.000 1.141 206 T CB 0.022 68.898 68.868 0.015 0.000 0.868 206 T HN 0.571 nan 8.240 nan 0.000 0.444 207 D N 0.927 121.337 120.400 0.017 0.000 2.144 207 D HA -0.048 4.592 4.640 0.000 0.000 0.200 207 D C 2.119 178.434 176.300 0.025 0.000 0.978 207 D CA 1.043 55.052 54.000 0.014 0.000 0.833 207 D CB -0.158 40.644 40.800 0.002 0.000 0.961 207 D HN 0.427 nan 8.370 nan 0.000 0.470 208 E N -0.089 120.132 120.200 0.036 0.000 2.299 208 E HA 0.106 4.456 4.350 0.000 0.000 0.193 208 E C 0.374 177.099 176.600 0.209 0.000 0.998 208 E CA 0.160 56.596 56.400 0.060 0.000 0.851 208 E CB 0.345 30.010 29.700 -0.058 0.000 0.795 208 E HN -0.040 nan 8.360 nan 0.000 0.492 209 S N 0.247 116.045 115.700 0.163 0.000 2.646 209 S HA 0.196 4.667 4.470 0.000 0.000 0.276 209 S C 0.560 175.199 174.600 0.064 0.000 1.222 209 S CA -0.636 57.636 58.200 0.119 0.000 1.014 209 S CB 1.134 64.332 63.200 -0.003 0.000 0.991 209 S HN 0.127 nan 8.310 nan 0.000 0.533 210 N N 0.081 118.806 118.700 0.043 0.000 2.300 210 N HA 0.037 4.777 4.740 0.000 0.000 0.179 210 N C 0.098 175.630 175.510 0.038 0.000 1.016 210 N CA 0.234 53.311 53.050 0.046 0.000 0.876 210 N CB -0.079 38.444 38.487 0.060 0.000 0.979 210 N HN 0.368 nan 8.380 nan 0.000 0.432 211 L N 1.327 122.570 121.223 0.032 0.000 2.360 211 L HA 0.117 4.457 4.340 0.000 0.000 0.276 211 L C 0.513 177.393 176.870 0.016 0.000 1.121 211 L CA 0.372 55.231 54.840 0.032 0.000 0.845 211 L CB 0.719 42.807 42.059 0.047 0.000 1.143 211 L HN -0.082 nan 8.230 nan 0.000 0.452 212 K N 5.659 126.070 120.400 0.018 0.000 2.355 212 K HA 0.384 4.704 4.320 0.000 0.000 0.198 212 K C -0.309 176.301 176.600 0.016 0.000 1.039 212 K CA 0.327 56.622 56.287 0.014 0.000 1.075 212 K CB 0.365 32.872 32.500 0.012 0.000 0.870 212 K HN 0.528 nan 8.250 nan 0.000 0.540 213 I N 2.994 123.576 120.570 0.021 0.000 2.406 213 I HA 0.234 4.404 4.170 0.000 0.000 0.290 213 I C -2.464 173.679 176.117 0.044 0.000 0.999 213 I CA -2.471 58.844 61.300 0.026 0.000 1.124 213 I CB 1.953 39.963 38.000 0.016 0.000 1.289 213 I HN -0.260 nan 8.210 nan 0.000 0.441 214 P HA 0.143 nan 4.420 nan 0.000 0.268 214 P C -0.356 177.005 177.300 0.103 0.000 1.205 214 P CA -0.119 63.029 63.100 0.081 0.000 0.771 214 P CB 0.478 32.224 31.700 0.077 0.000 0.858 215 L N 2.446 123.757 121.223 0.148 0.000 2.476 215 L HA 0.307 4.647 4.340 0.000 0.000 0.264 215 L C 1.174 178.124 176.870 0.132 0.000 1.224 215 L CA 0.226 55.161 54.840 0.159 0.000 0.821 215 L CB -0.108 42.066 42.059 0.192 0.000 1.101 215 L HN 0.495 nan 8.230 nan 0.000 0.488 216 K N -0.360 120.139 120.400 0.164 0.000 2.533 216 K HA 0.426 4.746 4.320 0.000 0.000 0.272 216 K C -1.418 175.240 176.600 0.097 0.000 0.985 216 K CA -1.024 55.344 56.287 0.134 0.000 0.876 216 K CB 1.286 33.883 32.500 0.162 0.000 1.452 216 K HN 0.295 nan 8.250 nan 0.000 0.439 217 N N 1.236 119.936 118.700 -0.001 0.000 2.467 217 N HA 0.036 4.776 4.740 0.000 0.000 0.262 217 N C 0.407 175.831 175.510 -0.143 0.000 1.234 217 N CA -0.245 52.727 53.050 -0.132 0.000 0.952 217 N CB 1.467 39.909 38.487 -0.075 0.000 1.158 217 N HN 0.688 nan 8.380 nan 0.000 0.463 218 K N 0.233 120.391 120.400 -0.405 0.000 2.155 218 K HA -0.031 4.289 4.320 0.000 0.000 0.203 218 K C 0.077 176.609 176.600 -0.114 0.000 1.052 218 K CA 0.516 56.532 56.287 -0.451 0.000 0.948 218 K CB 0.036 32.052 32.500 -0.807 0.000 0.728 218 K HN 0.598 nan 8.250 nan 0.000 0.448 219 S N 0.403 116.045 115.700 -0.097 0.000 2.405 219 S HA 0.445 4.915 4.470 0.000 0.000 0.291 219 S C -0.043 174.561 174.600 0.007 0.000 1.137 219 S CA -0.544 57.634 58.200 -0.035 0.000 1.061 219 S CB 1.143 64.319 63.200 -0.040 0.000 1.001 219 S HN 0.339 nan 8.310 nan 0.000 0.507 229 S N 0.046 115.796 115.700 0.084 0.000 2.519 229 S HA 0.646 5.116 4.470 0.000 0.000 0.309 229 S C 0.633 175.322 174.600 0.149 0.000 1.100 229 S CA -0.469 57.790 58.200 0.099 0.000 1.059 229 S CB 1.562 64.807 63.200 0.074 0.000 1.008 229 S HN 0.341 nan 8.310 nan 0.000 0.478 230 S N 3.989 119.785 115.700 0.159 0.000 2.557 230 S HA 0.137 4.607 4.470 0.000 0.000 0.223 230 S C 1.612 176.318 174.600 0.177 0.000 0.969 230 S CA -0.373 57.972 58.200 0.241 0.000 0.927 230 S CB 0.098 63.370 63.200 0.119 0.000 0.806 230 S HN 0.778 nan 8.310 nan 0.000 0.489 231 K N 2.315 122.762 120.400 0.078 0.000 2.113 231 K HA -0.091 4.229 4.320 0.000 0.000 0.208 231 K C 1.878 178.413 176.600 -0.108 0.000 1.047 231 K CA 1.356 57.619 56.287 -0.039 0.000 0.928 231 K CB -0.258 32.264 32.500 0.037 0.000 0.716 231 K HN 0.369 nan 8.250 nan 0.000 0.446 232 A N -0.271 122.505 122.820 -0.074 0.000 2.209 232 A HA -0.008 4.312 4.320 0.000 0.000 0.212 232 A C 1.312 178.709 177.584 -0.312 0.000 1.158 232 A CA 0.611 52.525 52.037 -0.205 0.000 0.742 232 A CB -0.382 18.452 19.000 -0.276 0.000 0.790 232 A HN 0.336 nan 8.150 nan 0.000 0.472 233 F N -0.851 119.029 119.950 -0.116 0.000 2.746 233 F HA 0.235 4.762 4.527 0.000 0.000 0.297 233 F C 1.090 176.849 175.800 -0.069 0.000 1.113 233 F CA -0.015 57.933 58.000 -0.086 0.000 1.367 233 F CB 0.061 39.008 39.000 -0.088 0.000 1.111 233 F HN 0.049 nan 8.300 nan 0.000 0.590 234 M N 2.232 121.771 119.600 -0.101 0.000 2.241 234 M HA 0.202 4.682 4.480 0.000 0.000 0.335 234 M C -2.316 173.932 176.300 -0.088 0.000 1.122 234 M CA -2.114 52.994 55.300 -0.320 0.000 1.164 234 M CB -0.193 31.789 32.600 -1.031 0.000 1.459 234 M HN -0.256 nan 8.290 nan 0.000 0.461 235 P HA 0.022 nan 4.420 nan 0.000 0.271 235 P C -0.188 177.187 177.300 0.124 0.000 1.220 235 P CA -0.058 62.922 63.100 -0.200 0.000 0.768 235 P CB 0.323 31.652 31.700 -0.619 0.000 0.848 236 S N 2.642 118.487 115.700 0.240 0.000 2.546 236 S HA 0.005 4.475 4.470 0.000 0.000 0.290 236 S C 1.363 176.048 174.600 0.143 0.000 1.290 236 S CA 0.136 58.431 58.200 0.159 0.000 1.069 236 S CB -0.431 62.797 63.200 0.048 0.000 0.846 236 S HN 0.436 nan 8.310 nan 0.000 0.495 237 T N 4.694 119.353 114.554 0.174 0.000 3.035 237 T HA -0.031 4.319 4.350 0.000 0.000 0.268 237 T C 1.739 176.458 174.700 0.032 0.000 1.109 237 T CA 1.552 63.723 62.100 0.117 0.000 1.119 237 T CB -0.235 68.739 68.868 0.177 0.000 0.900 237 T HN 0.770 nan 8.240 nan 0.000 0.503 238 T N 1.611 116.165 114.554 -0.000 0.000 2.809 238 T HA 0.102 4.452 4.350 0.000 0.000 0.260 238 T C 2.410 177.024 174.700 -0.142 0.000 1.039 238 T CA 0.988 63.059 62.100 -0.048 0.000 1.141 238 T CB -0.357 68.489 68.868 -0.038 0.000 0.869 238 T HN 0.379 nan 8.240 nan 0.000 0.437 239 A N 0.616 123.267 122.820 -0.282 0.000 1.929 239 A HA 0.087 4.408 4.320 0.000 0.000 0.216 239 A C 0.239 177.400 177.584 -0.705 0.000 1.176 239 A CA 0.816 52.503 52.037 -0.583 0.000 0.628 239 A CB -0.386 18.070 19.000 -0.908 0.000 0.816 239 A HN 0.602 nan 8.150 nan 0.000 0.444 240 Y N 0.117 120.368 120.300 -0.081 0.000 2.787 240 Y HA 0.390 4.941 4.550 0.000 0.000 0.352 240 Y C -2.746 173.025 175.900 -0.215 0.000 1.027 240 Y CA -3.728 54.278 58.100 -0.156 0.000 1.219 240 Y CB 0.550 38.877 38.460 -0.221 0.000 1.110 240 Y HN 0.124 nan 8.280 nan 0.000 0.614 241 P HA 0.184 nan 4.420 nan 0.000 0.279 241 P C -0.581 176.637 177.300 -0.138 0.000 1.252 241 P CA -0.406 62.657 63.100 -0.062 0.000 0.811 241 P CB 1.136 32.840 31.700 0.006 0.000 1.035 242 F N 1.081 121.038 119.950 0.012 0.000 2.456 242 F HA 0.182 4.709 4.527 0.000 0.000 0.358 242 F C 1.454 177.257 175.800 0.005 0.000 1.095 242 F CA 0.522 58.525 58.000 0.004 0.000 1.216 242 F CB 0.026 39.021 39.000 -0.008 0.000 1.125 242 F HN 0.141 nan 8.300 nan 0.000 0.549 243 N N 0.270 119.072 118.700 0.169 0.000 2.518 243 N HA 0.362 5.103 4.740 0.000 0.000 0.284 243 N C 0.514 176.078 175.510 0.090 0.000 1.230 243 N CA -0.211 52.898 53.050 0.099 0.000 0.941 243 N CB 1.560 40.087 38.487 0.067 0.000 1.219 243 N HN 0.619 nan 8.380 nan 0.000 0.560 244 T N -4.742 109.849 114.554 0.062 0.000 3.087 244 T HA 0.156 4.506 4.350 0.000 0.000 0.283 244 T C 0.637 175.361 174.700 0.039 0.000 0.956 244 T CA -0.144 61.984 62.100 0.047 0.000 0.894 244 T CB -0.152 68.737 68.868 0.035 0.000 1.160 244 T HN 0.636 nan 8.240 nan 0.000 0.532 245 T N -1.638 112.942 114.554 0.043 0.000 2.591 245 T HA 0.570 4.920 4.350 0.000 0.000 0.274 245 T C -0.429 174.299 174.700 0.046 0.000 0.945 245 T CA -0.350 61.773 62.100 0.038 0.000 1.087 245 T CB 1.464 70.351 68.868 0.032 0.000 1.416 245 T HN -0.120 nan 8.240 nan 0.000 0.514 246 T N 0.593 115.172 114.554 0.043 0.000 3.377 246 T HA 0.458 4.808 4.350 0.000 0.000 0.270 246 T C -0.497 174.233 174.700 0.049 0.000 1.586 246 T CA -0.602 61.528 62.100 0.050 0.000 1.487 246 T CB -0.857 68.035 68.868 0.041 0.000 0.994 246 T HN 0.562 nan 8.240 nan 0.000 0.689 247 R N 1.859 122.392 120.500 0.056 0.000 2.638 247 R HA 0.239 4.579 4.340 0.000 0.000 0.269 247 R C -0.560 175.784 176.300 0.073 0.000 1.393 247 R CA -0.371 55.761 56.100 0.054 0.000 1.531 247 R CB 0.375 30.699 30.300 0.039 0.000 1.327 247 R HN 0.290 nan 8.270 nan 0.000 0.709 248 D N -1.185 119.280 120.400 0.109 0.000 2.593 248 D HA 0.074 4.714 4.640 0.000 0.000 0.241 248 D C 0.551 176.986 176.300 0.225 0.000 1.257 248 D CA -0.337 53.744 54.000 0.134 0.000 0.828 248 D CB 0.567 41.439 40.800 0.121 0.000 1.049 248 D HN -0.130 nan 8.370 nan 0.000 0.490 249 S N 0.957 116.769 115.700 0.187 0.000 2.400 249 S HA -0.243 4.227 4.470 0.000 0.000 0.234 249 S C 1.526 176.278 174.600 0.253 0.000 1.049 249 S CA 1.371 59.699 58.200 0.213 0.000 1.039 249 S CB -0.167 63.098 63.200 0.110 0.000 0.856 249 S HN 0.445 nan 8.310 nan 0.000 0.465 250 E N 0.577 120.879 120.200 0.170 0.000 2.516 250 E HA 0.004 4.354 4.350 0.000 0.000 0.199 250 E C 0.876 177.578 176.600 0.170 0.000 1.069 250 E CA 0.277 56.768 56.400 0.151 0.000 0.876 250 E CB -0.091 29.671 29.700 0.104 0.000 0.843 250 E HN 0.450 nan 8.360 nan 0.000 0.530 251 N N -0.742 118.020 118.700 0.103 0.000 2.336 251 N HA 0.029 4.769 4.740 0.000 0.000 0.189 251 N C -0.902 174.402 175.510 -0.343 0.000 1.113 251 N CA 0.241 53.233 53.050 -0.096 0.000 0.858 251 N CB 0.387 38.734 38.487 -0.234 0.000 0.970 251 N HN 0.086 nan 8.380 nan 0.000 0.471 252 Y N 0.167 120.366 120.300 -0.170 0.000 2.360 252 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 252 Y C 0.089 175.748 175.900 -0.403 0.000 1.039 252 Y CA -0.806 57.080 58.100 -0.356 0.000 1.109 252 Y CB 1.270 39.499 38.460 -0.384 0.000 1.201 252 Y HN -0.188 nan 8.280 nan 0.000 0.458 253 I N 3.455 123.829 120.570 -0.325 0.000 2.412 253 I HA 0.358 4.528 4.170 0.000 0.000 0.296 253 I C -0.785 175.125 176.117 -0.345 0.000 0.987 253 I CA -0.535 60.637 61.300 -0.213 0.000 1.180 253 I CB 1.270 39.238 38.000 -0.052 0.000 1.340 253 I HN 0.645 nan 8.210 nan 0.000 0.455 254 H N 2.969 122.094 119.070 0.091 0.000 2.690 254 H HA 0.843 5.399 4.556 0.000 0.000 0.368 254 H C 0.059 175.422 175.328 0.058 0.000 1.150 254 H CA -0.640 55.413 56.048 0.009 0.000 1.174 254 H CB 2.191 31.944 29.762 -0.016 0.000 1.684 254 H HN 0.778 nan 8.280 nan 0.000 0.538 255 G N 0.691 109.504 108.800 0.023 0.000 2.427 255 G HA2 0.448 4.408 3.960 0.000 0.000 0.306 255 G HA3 0.448 4.408 3.960 0.000 0.000 0.306 255 G C -1.830 172.935 174.900 -0.224 0.000 1.280 255 G CA -0.714 44.394 45.100 0.013 0.000 0.837 255 G HN 0.509 nan 8.290 nan 0.000 0.482 256 I N 0.544 121.026 120.570 -0.146 0.000 2.569 256 I HA 0.465 4.635 4.170 0.000 0.000 0.290 256 I C 0.288 176.253 176.117 -0.254 0.000 1.088 256 I CA -0.824 60.320 61.300 -0.259 0.000 1.047 256 I CB 1.946 39.812 38.000 -0.224 0.000 1.237 256 I HN 0.931 nan 8.210 nan 0.000 0.421 257 C N 3.049 122.140 119.300 -0.347 0.000 3.017 257 C HA 0.788 5.248 4.460 0.000 0.000 0.380 257 C C -1.042 173.650 174.990 -0.498 0.000 1.583 257 C CA -0.941 57.948 59.018 -0.216 0.000 1.616 257 C CB 1.408 29.192 27.740 0.073 0.000 2.145 257 C HN 0.647 nan 8.230 nan 0.000 0.466 258 Y N -1.248 119.111 120.300 0.099 0.000 2.524 258 Y HA 0.579 5.129 4.550 0.000 0.000 0.347 258 Y C -0.756 175.230 175.900 0.145 0.000 1.005 258 Y CA -0.580 57.577 58.100 0.095 0.000 1.025 258 Y CB 1.442 39.936 38.460 0.058 0.000 1.275 258 Y HN 0.815 nan 8.280 nan 0.000 0.460 259 Y N 3.089 123.484 120.300 0.157 0.000 2.352 259 Y HA 0.613 5.163 4.550 0.000 0.000 0.339 259 Y C -0.858 175.111 175.900 0.116 0.000 0.992 259 Y CA -1.488 56.689 58.100 0.128 0.000 1.100 259 Y CB 1.167 39.687 38.460 0.101 0.000 1.192 259 Y HN 0.649 nan 8.280 nan 0.000 0.458 260 M N 6.462 125.706 119.600 -0.593 0.000 2.084 260 M HA 0.190 4.670 4.480 0.000 0.000 0.351 260 M C 0.123 175.926 176.300 -0.828 0.000 1.240 260 M CA -0.573 54.426 55.300 -0.503 0.000 1.083 260 M CB 0.855 33.293 32.600 -0.271 0.000 1.593 260 M HN 0.860 nan 8.290 nan 0.000 0.463 261 T N -0.302 114.020 114.554 -0.387 0.000 2.926 261 T HA 0.097 4.448 4.350 0.000 0.000 0.307 261 T C 1.243 175.919 174.700 -0.040 0.000 1.059 261 T CA -0.295 61.739 62.100 -0.110 0.000 1.122 261 T CB 0.864 69.802 68.868 0.117 0.000 0.972 261 T HN 0.766 nan 8.240 nan 0.000 0.545 262 S N 1.646 117.391 115.700 0.075 0.000 2.428 262 S HA -0.114 4.356 4.470 0.000 0.000 0.230 262 S C 1.650 176.306 174.600 0.093 0.000 1.014 262 S CA 0.308 58.550 58.200 0.070 0.000 0.957 262 S CB -0.974 62.293 63.200 0.111 0.000 0.784 262 S HN 0.826 nan 8.310 nan 0.000 0.499 263 Y N 3.777 124.086 120.300 0.015 0.000 2.109 263 Y HA 0.004 4.554 4.550 0.000 0.000 0.281 263 Y C 1.628 177.529 175.900 0.001 0.000 1.113 263 Y CA 2.068 60.176 58.100 0.014 0.000 1.098 263 Y CB -0.204 38.271 38.460 0.026 0.000 0.996 263 Y HN 0.466 nan 8.280 nan 0.000 0.485 264 D N -1.554 118.840 120.400 -0.011 0.000 2.503 264 D HA 0.110 4.750 4.640 0.000 0.000 0.218 264 D C 0.132 176.410 176.300 -0.036 0.000 1.183 264 D CA -0.127 53.796 54.000 -0.130 0.000 0.827 264 D CB -0.177 40.588 40.800 -0.059 0.000 1.034 264 D HN 0.454 nan 8.370 nan 0.000 0.510 265 R N -1.007 119.484 120.500 -0.015 0.000 3.878 265 R HA -0.146 4.194 4.340 0.000 0.000 0.330 265 R C 0.450 176.732 176.300 -0.030 0.000 1.186 265 R CA 0.754 56.826 56.100 -0.047 0.000 0.885 265 R CB -2.838 27.427 30.300 -0.058 0.000 1.377 265 R HN 0.429 nan 8.270 nan 0.000 0.523 266 S N 1.095 116.804 115.700 0.015 0.000 2.560 266 S HA 0.356 4.826 4.470 0.000 0.000 0.284 266 S C 0.408 175.018 174.600 0.017 0.000 1.327 266 S CA -0.018 58.199 58.200 0.027 0.000 1.055 266 S CB 0.397 63.637 63.200 0.066 0.000 0.868 266 S HN 0.176 nan 8.310 nan 0.000 0.506 267 L N 4.160 125.400 121.223 0.028 0.000 2.315 267 L HA 0.365 4.705 4.340 0.000 0.000 0.283 267 L C -0.120 176.844 176.870 0.157 0.000 1.089 267 L CA -0.303 54.582 54.840 0.076 0.000 0.833 267 L CB 0.990 43.058 42.059 0.015 0.000 1.170 267 L HN 0.453 nan 8.230 nan 0.000 0.442 268 V N 6.762 126.789 119.914 0.189 0.000 2.370 268 V HA 0.411 4.531 4.120 0.000 0.000 0.283 268 V C -2.082 174.090 176.094 0.130 0.000 1.023 268 V CA -1.779 60.608 62.300 0.144 0.000 0.857 268 V CB 1.593 33.476 31.823 0.100 0.000 0.985 268 V HN 0.620 nan 8.190 nan 0.000 0.443 269 P HA 0.322 nan 4.420 nan 0.000 0.271 269 P C -0.952 176.241 177.300 -0.179 0.000 1.216 269 P CA -0.037 62.966 63.100 -0.162 0.000 0.771 269 P CB 0.521 32.164 31.700 -0.095 0.000 0.864 270 L N 3.503 124.583 121.223 -0.237 0.000 2.349 270 L HA 0.367 4.707 4.340 0.000 0.000 0.278 270 L C 0.247 177.031 176.870 -0.144 0.000 0.996 270 L CA -0.813 53.960 54.840 -0.111 0.000 0.825 270 L CB 1.269 43.356 42.059 0.047 0.000 1.243 270 L HN 0.240 nan 8.230 nan 0.000 0.412 271 N N 3.881 122.510 118.700 -0.120 0.000 2.452 271 N HA 0.180 4.920 4.740 0.000 0.000 0.266 271 N C -0.613 174.779 175.510 -0.197 0.000 1.209 271 N CA 0.046 53.005 53.050 -0.152 0.000 0.929 271 N CB 1.863 40.282 38.487 -0.114 0.000 1.063 271 N HN 0.416 nan 8.380 nan 0.000 0.472 272 I N 1.287 121.640 120.570 -0.362 0.000 2.404 272 I HA 0.284 4.454 4.170 0.000 0.000 0.293 272 I C -0.375 175.470 176.117 -0.453 0.000 0.992 272 I CA -0.355 60.588 61.300 -0.595 0.000 1.149 272 I CB 1.226 38.627 38.000 -0.998 0.000 1.315 272 I HN 0.451 nan 8.210 nan 0.000 0.446 273 S N 7.510 122.998 115.700 -0.353 0.000 2.557 273 S HA 0.711 5.181 4.470 0.000 0.000 0.291 273 S C -0.781 173.638 174.600 -0.302 0.000 1.116 273 S CA -0.731 57.352 58.200 -0.195 0.000 0.992 273 S CB 1.160 64.419 63.200 0.098 0.000 1.028 273 S HN 0.535 nan 8.310 nan 0.000 0.484 274 I N 3.664 124.025 120.570 -0.349 0.000 2.355 274 I HA 0.349 4.519 4.170 0.000 0.000 0.288 274 I C -0.166 175.624 176.117 -0.545 0.000 0.999 274 I CA -0.493 60.501 61.300 -0.510 0.000 1.163 274 I CB 1.700 39.347 38.000 -0.588 0.000 1.316 274 I HN 0.565 nan 8.210 nan 0.000 0.454 275 M N 7.467 126.696 119.600 -0.619 0.000 2.157 275 M HA 0.475 4.956 4.480 0.000 0.000 0.354 275 M C -1.306 174.590 176.300 -0.673 0.000 1.170 275 M CA -0.629 54.193 55.300 -0.797 0.000 1.060 275 M CB 1.061 33.157 32.600 -0.841 0.000 1.615 275 M HN 0.481 nan 8.290 nan 0.000 0.460 276 L N 6.155 126.966 121.223 -0.686 0.000 2.275 276 L HA 0.370 4.710 4.340 0.000 0.000 0.288 276 L C 0.654 177.221 176.870 -0.504 0.000 1.046 276 L CA -0.616 53.838 54.840 -0.643 0.000 0.805 276 L CB 0.964 42.464 42.059 -0.933 0.000 1.193 276 L HN 0.907 nan 8.230 nan 0.000 0.426 277 N N 1.535 119.965 118.700 -0.450 0.000 1.347 277 N HA -0.438 4.302 4.740 0.000 0.000 0.141 277 N C 1.246 176.420 175.510 -0.560 0.000 0.677 277 N CA 1.645 54.282 53.050 -0.689 0.000 1.016 277 N CB -0.957 36.895 38.487 -1.058 0.000 1.268 277 N HN 0.909 nan 8.380 nan 0.000 0.487 278 S N -0.389 114.923 115.700 -0.647 0.000 1.794 278 S HA -0.348 4.123 4.470 0.000 0.000 0.226 278 S C 0.253 174.926 174.600 0.121 0.000 0.924 278 S CA 2.633 60.709 58.200 -0.206 0.000 1.546 278 S CB -0.620 62.460 63.200 -0.200 0.000 2.033 278 S HN 0.920 nan 8.310 nan 0.000 0.543 279 R N 1.305 121.952 120.500 0.243 0.000 2.599 279 R HA 0.714 5.055 4.340 0.000 0.000 0.295 279 R C -0.480 176.106 176.300 0.476 0.000 0.963 279 R CA 0.406 56.702 56.100 0.328 0.000 0.883 279 R CB 1.895 32.312 30.300 0.194 0.000 1.171 279 R HN 0.290 nan 8.270 nan 0.000 0.450 280 T N 3.154 117.828 114.554 0.201 0.000 2.942 280 T HA 0.594 4.944 4.350 0.000 0.000 0.289 280 T C 0.141 174.780 174.700 -0.101 0.000 1.044 280 T CA -0.712 61.370 62.100 -0.029 0.000 1.023 280 T CB 0.608 69.302 68.868 -0.290 0.000 1.123 280 T HN 0.632 nan 8.240 nan 0.000 0.512 281 I N 0.562 120.980 120.570 -0.254 0.000 3.297 281 I HA 0.599 4.769 4.170 0.000 0.000 0.321 281 I C -0.386 175.583 176.117 -0.247 0.000 1.503 281 I CA -0.598 60.556 61.300 -0.243 0.000 0.929 281 I CB 0.414 38.239 38.000 -0.291 0.000 1.531 281 I HN 0.464 nan 8.210 nan 0.000 0.599 282 S N -0.335 115.231 115.700 -0.223 0.000 2.678 282 S HA 0.252 4.722 4.470 0.000 0.000 0.290 282 S C 0.425 174.928 174.600 -0.162 0.000 1.047 282 S CA 0.110 58.203 58.200 -0.178 0.000 0.851 282 S CB 1.231 64.319 63.200 -0.188 0.000 1.058 282 S HN 0.198 nan 8.310 nan 0.000 0.451 283 S N 2.749 118.376 115.700 -0.123 0.000 2.469 283 S HA -0.052 4.418 4.470 0.000 0.000 0.238 283 S C 1.304 175.839 174.600 -0.108 0.000 0.998 283 S CA 1.274 59.406 58.200 -0.113 0.000 0.957 283 S CB -0.476 62.675 63.200 -0.081 0.000 0.764 283 S HN 0.681 nan 8.310 nan 0.000 0.514 284 N N 0.642 119.285 118.700 -0.096 0.000 2.373 284 N HA 0.112 4.852 4.740 0.000 0.000 0.181 284 N C -0.249 175.229 175.510 -0.053 0.000 1.082 284 N CA 0.082 53.096 53.050 -0.060 0.000 0.885 284 N CB 0.136 38.603 38.487 -0.034 0.000 0.977 284 N HN 0.127 nan 8.380 nan 0.000 0.462 285 V N 1.223 121.074 119.914 -0.105 0.000 2.479 285 V HA 0.247 4.367 4.120 0.000 0.000 0.281 285 V C 1.033 177.032 176.094 -0.158 0.000 1.031 285 V CA 0.070 62.330 62.300 -0.067 0.000 1.038 285 V CB 0.872 32.630 31.823 -0.108 0.000 0.981 285 V HN 0.203 nan 8.190 nan 0.000 0.478 286 A N 4.566 127.352 122.820 -0.058 0.000 2.055 286 A HA 0.411 4.731 4.320 0.000 0.000 0.205 286 A C 0.357 177.750 177.584 -0.320 0.000 1.235 286 A CA 0.447 52.298 52.037 -0.311 0.000 0.822 286 A CB 0.347 19.129 19.000 -0.364 0.000 0.903 286 A HN 0.671 nan 8.150 nan 0.000 0.473 287 Y N -1.931 118.644 120.300 0.457 0.000 2.609 287 Y HA 0.715 5.265 4.550 0.000 0.000 0.342 287 Y C -0.034 176.191 175.900 0.543 0.000 1.058 287 Y CA -0.805 57.589 58.100 0.491 0.000 1.055 287 Y CB 1.846 40.454 38.460 0.246 0.000 1.292 287 Y HN 0.227 nan 8.280 nan 0.000 0.476 288 A N 1.686 124.791 122.820 0.476 0.000 2.547 288 A HA 0.850 5.170 4.320 0.000 0.000 0.297 288 A C -1.783 175.796 177.584 -0.007 0.000 1.056 288 A CA -0.584 51.616 52.037 0.271 0.000 0.688 288 A CB 1.058 20.212 19.000 0.257 0.000 1.282 288 A HN 0.655 nan 8.150 nan 0.000 0.400 289 I N 1.457 121.989 120.570 -0.062 0.000 2.478 289 I HA 0.425 4.595 4.170 0.000 0.000 0.287 289 I C -0.357 175.469 176.117 -0.485 0.000 1.042 289 I CA -0.326 60.778 61.300 -0.327 0.000 1.067 289 I CB 2.121 39.986 38.000 -0.225 0.000 1.233 289 I HN 0.790 nan 8.210 nan 0.000 0.431 290 Q N 6.266 125.696 119.800 -0.617 0.000 2.333 290 Q HA 0.525 4.865 4.340 0.000 0.000 0.268 290 Q C -1.845 173.761 176.000 -0.656 0.000 1.007 290 Q CA -0.606 54.893 55.803 -0.507 0.000 0.810 290 Q CB 1.626 30.164 28.738 -0.333 0.000 1.264 290 Q HN 0.484 nan 8.270 nan 0.000 0.452 291 F N 2.031 121.835 119.950 -0.243 0.000 2.421 291 F HA 0.410 4.937 4.527 0.000 0.000 0.337 291 F C 0.198 175.763 175.800 -0.391 0.000 1.105 291 F CA -0.597 57.142 58.000 -0.435 0.000 1.049 291 F CB 1.572 40.278 39.000 -0.489 0.000 1.139 291 F HN 0.503 nan 8.300 nan 0.000 0.479 292 E N 3.848 123.832 120.200 -0.360 0.000 2.260 292 E HA 0.219 4.569 4.350 0.000 0.000 0.266 292 E C -1.781 174.648 176.600 -0.284 0.000 0.887 292 E CA -0.587 55.712 56.400 -0.168 0.000 0.777 292 E CB 1.152 30.816 29.700 -0.060 0.000 1.205 292 E HN 0.569 nan 8.360 nan 0.000 0.414 293 W N 3.501 124.806 121.300 0.009 0.000 2.433 293 W HA 0.422 5.082 4.660 0.000 0.000 0.315 293 W C -0.084 176.433 176.519 -0.003 0.000 1.087 293 W CA -0.861 56.474 57.345 -0.016 0.000 1.205 293 W CB 1.523 30.987 29.460 0.008 0.000 1.288 293 W HN 0.410 nan 8.180 nan 0.000 0.504 294 N N 3.168 121.959 118.700 0.151 0.000 2.399 294 N HA 0.260 5.000 4.740 0.000 0.000 0.280 294 N C -1.378 174.146 175.510 0.023 0.000 1.008 294 N CA -0.658 52.438 53.050 0.076 0.000 0.894 294 N CB 2.661 41.154 38.487 0.011 0.000 1.273 294 N HN 0.227 nan 8.380 nan 0.000 0.486 295 L N 2.928 124.153 121.223 0.003 0.000 2.276 295 L HA 0.397 4.737 4.340 0.000 0.000 0.286 295 L C -0.064 176.755 176.870 -0.085 0.000 1.061 295 L CA 0.069 54.837 54.840 -0.120 0.000 0.807 295 L CB 0.316 42.215 42.059 -0.267 0.000 1.177 295 L HN 0.532 nan 8.230 nan 0.000 0.429 296 N N 4.608 123.251 118.700 -0.095 0.000 2.707 296 N HA 0.553 5.293 4.740 0.000 0.000 0.249 296 N C -1.374 174.095 175.510 -0.068 0.000 1.299 296 N CA -0.212 52.797 53.050 -0.068 0.000 0.769 296 N CB 0.890 39.344 38.487 -0.054 0.000 1.236 296 N HN 0.795 nan 8.380 nan 0.000 0.524 297 A N 0.953 123.729 122.820 -0.073 0.000 2.313 297 A HA 0.653 4.973 4.320 0.000 0.000 0.323 297 A C 0.961 178.520 177.584 -0.042 0.000 1.133 297 A CA -0.236 51.765 52.037 -0.060 0.000 0.847 297 A CB 1.016 19.970 19.000 -0.076 0.000 1.308 297 A HN 0.538 nan 8.150 nan 0.000 0.475 298 K N -0.128 120.253 120.400 -0.031 0.000 2.296 298 K HA 0.197 4.517 4.320 0.000 0.000 0.200 298 K C 0.480 177.066 176.600 -0.024 0.000 1.048 298 K CA 1.786 58.059 56.287 -0.024 0.000 0.966 298 K CB -0.566 31.924 32.500 -0.017 0.000 0.754 298 K HN 0.935 nan 8.250 nan 0.000 0.466 299 E N -1.120 119.063 120.200 -0.028 0.000 2.412 299 E HA 0.388 4.738 4.350 0.000 0.000 0.279 299 E C -0.881 175.699 176.600 -0.034 0.000 0.984 299 E CA -0.567 55.816 56.400 -0.028 0.000 0.788 299 E CB 1.315 31.000 29.700 -0.026 0.000 1.277 299 E HN 0.072 nan 8.360 nan 0.000 0.455 300 S N 0.904 116.587 115.700 -0.029 0.000 2.549 300 S HA 0.150 4.620 4.470 0.000 0.000 0.283 300 S C -1.773 172.819 174.600 -0.014 0.000 1.320 300 S CA -0.801 57.383 58.200 -0.025 0.000 1.058 300 S CB 0.678 63.874 63.200 -0.007 0.000 0.882 300 S HN 0.456 nan 8.310 nan 0.000 0.498 301 P HA -0.008 nan 4.420 nan 0.000 0.216 301 P C 0.149 177.522 177.300 0.122 0.000 1.150 301 P CA 1.336 64.472 63.100 0.060 0.000 0.837 301 P CB 0.146 31.863 31.700 0.029 0.000 0.786 302 E N -1.887 118.378 120.200 0.108 0.000 2.359 302 E HA 0.304 4.654 4.350 0.000 0.000 0.266 302 E C 0.336 176.963 176.600 0.045 0.000 0.920 302 E CA -0.267 56.196 56.400 0.105 0.000 0.788 302 E CB 1.631 31.425 29.700 0.157 0.000 1.279 302 E HN -0.077 nan 8.360 nan 0.000 0.438 303 S N -0.134 115.582 115.700 0.027 0.000 2.526 303 S HA 0.231 4.701 4.470 0.000 0.000 0.220 303 S C 0.551 175.163 174.600 0.019 0.000 1.017 303 S CA -0.224 57.980 58.200 0.008 0.000 0.930 303 S CB 0.358 63.547 63.200 -0.019 0.000 0.856 303 S HN 0.310 nan 8.310 nan 0.000 0.497 304 N N 0.586 119.307 118.700 0.036 0.000 2.697 304 N HA 0.412 5.152 4.740 0.000 0.000 0.272 304 N C -1.329 174.204 175.510 0.039 0.000 1.381 304 N CA -0.782 52.287 53.050 0.032 0.000 0.797 304 N CB 1.710 40.216 38.487 0.032 0.000 1.523 304 N HN 0.215 nan 8.380 nan 0.000 0.518 305 I N 1.131 121.715 120.570 0.023 0.000 2.845 305 I HA 0.175 4.346 4.170 0.000 0.000 0.296 305 I C -0.303 175.835 176.117 0.035 0.000 1.216 305 I CA 0.540 61.849 61.300 0.014 0.000 1.438 305 I CB 0.060 38.060 38.000 0.001 0.000 1.342 305 I HN 0.594 nan 8.210 nan 0.000 0.577 306 A N 4.672 127.515 122.820 0.037 0.000 2.589 306 A HA 0.458 4.778 4.320 0.000 0.000 0.296 306 A C -0.323 177.294 177.584 0.056 0.000 1.062 306 A CA -0.597 51.483 52.037 0.073 0.000 0.686 306 A CB 1.042 20.131 19.000 0.150 0.000 1.282 306 A HN 0.620 nan 8.150 nan 0.000 0.404 307 T N 2.241 116.829 114.554 0.057 0.000 2.792 307 T HA 0.215 4.565 4.350 0.000 0.000 0.286 307 T C 0.422 175.171 174.700 0.081 0.000 0.970 307 T CA 0.601 62.719 62.100 0.030 0.000 1.187 307 T CB -0.578 68.305 68.868 0.024 0.000 0.915 307 T HN 0.588 nan 8.240 nan 0.000 0.529 308 L N 5.674 126.863 121.223 -0.057 0.000 2.418 308 L HA 0.379 4.719 4.340 0.000 0.000 0.274 308 L C 0.547 177.398 176.870 -0.032 0.000 1.135 308 L CA 0.079 54.832 54.840 -0.145 0.000 0.870 308 L CB 0.315 42.069 42.059 -0.509 0.000 1.154 308 L HN 0.783 nan 8.230 nan 0.000 0.462 309 T N 0.292 114.949 114.554 0.171 0.000 2.912 309 T HA 0.578 4.929 4.350 0.000 0.000 0.299 309 T C -0.316 174.469 174.700 0.141 0.000 1.052 309 T CA -0.407 61.745 62.100 0.087 0.000 0.996 309 T CB 1.687 70.606 68.868 0.086 0.000 1.070 309 T HN 0.632 nan 8.240 nan 0.000 0.465 310 T N -0.053 114.480 114.554 -0.036 0.000 2.779 310 T HA 0.628 4.978 4.350 0.000 0.000 0.280 310 T C 0.431 175.153 174.700 0.037 0.000 0.987 310 T CA -0.593 61.495 62.100 -0.020 0.000 0.966 310 T CB 0.824 69.507 68.868 -0.308 0.000 0.933 310 T HN 1.086 nan 8.240 nan 0.000 0.442 311 S N 3.718 119.482 115.700 0.106 0.000 2.568 311 S HA 0.301 4.771 4.470 0.000 0.000 0.282 311 S C -2.499 172.111 174.600 0.016 0.000 1.338 311 S CA -0.964 57.287 58.200 0.086 0.000 1.045 311 S CB -0.546 62.746 63.200 0.153 0.000 0.873 311 S HN 0.609 nan 8.310 nan 0.000 0.516 312 P HA 0.182 nan 4.420 nan 0.000 0.264 312 P C -0.924 176.073 177.300 -0.505 0.000 1.183 312 P CA 0.010 62.870 63.100 -0.399 0.000 0.763 312 P CB 0.079 31.449 31.700 -0.550 0.000 0.807 313 F N 4.445 124.077 119.950 -0.531 0.000 2.469 313 F HA 0.564 5.091 4.527 0.000 0.000 0.332 313 F C -1.066 174.555 175.800 -0.298 0.000 1.103 313 F CA -1.217 56.517 58.000 -0.442 0.000 0.979 313 F CB 0.661 39.622 39.000 -0.066 0.000 1.137 313 F HN 0.145 nan 8.300 nan 0.000 0.463 314 F N 6.997 126.606 119.950 -0.568 0.000 2.443 314 F HA 0.640 5.167 4.527 0.000 0.000 0.335 314 F C -0.686 174.781 175.800 -0.556 0.000 1.104 314 F CA -0.989 56.755 58.000 -0.426 0.000 1.013 314 F CB 1.301 40.161 39.000 -0.234 0.000 1.136 314 F HN 0.409 nan 8.300 nan 0.000 0.470 315 F N -0.961 118.877 119.950 -0.186 0.000 2.668 315 F HA 0.835 5.362 4.527 0.000 0.000 0.309 315 F C -1.153 174.624 175.800 -0.039 0.000 1.117 315 F CA -1.170 56.747 58.000 -0.139 0.000 0.951 315 F CB 1.373 40.341 39.000 -0.054 0.000 1.323 315 F HN 0.272 nan 8.300 nan 0.000 0.451 316 S N 0.502 116.276 115.700 0.124 0.000 2.599 316 S HA 0.832 5.302 4.470 0.000 0.000 0.287 316 S C -1.814 172.902 174.600 0.194 0.000 1.105 316 S CA -0.723 57.474 58.200 -0.006 0.000 0.899 316 S CB 2.044 65.229 63.200 -0.024 0.000 1.100 316 S HN 0.893 nan 8.310 nan 0.000 0.482 317 Y N -1.458 118.938 120.300 0.160 0.000 2.609 317 Y HA 0.692 5.242 4.550 0.000 0.000 0.336 317 Y C -1.317 174.710 175.900 0.211 0.000 1.129 317 Y CA -1.527 56.690 58.100 0.195 0.000 1.040 317 Y CB 0.070 38.565 38.460 0.059 0.000 1.310 317 Y HN 0.500 nan 8.280 nan 0.000 0.460 318 I N 4.447 125.382 120.570 0.607 0.000 2.517 318 I HA 0.260 4.430 4.170 0.000 0.000 0.285 318 I C 0.507 176.876 176.117 0.421 0.000 1.106 318 I CA -0.140 61.364 61.300 0.339 0.000 1.402 318 I CB 0.414 38.487 38.000 0.122 0.000 1.399 318 I HN 0.715 nan 8.210 nan 0.000 0.535 319 R N 4.333 124.973 120.500 0.233 0.000 2.549 319 R HA 0.519 4.859 4.340 0.000 0.000 0.267 319 R C -0.357 175.995 176.300 0.088 0.000 1.045 319 R CA -0.880 55.342 56.100 0.204 0.000 1.115 319 R CB 0.915 31.253 30.300 0.064 0.000 1.121 319 R HN 0.405 nan 8.270 nan 0.000 0.543 320 E N 1.558 121.783 120.200 0.041 0.000 2.373 320 E HA 0.017 4.367 4.350 0.000 0.000 0.263 320 E C -0.562 176.035 176.600 -0.005 0.000 1.073 320 E CA 0.419 56.833 56.400 0.024 0.000 0.894 320 E CB 0.501 30.188 29.700 -0.023 0.000 1.008 320 E HN 0.742 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.412 120.400 0.020 0.000 6.856 321 D HA 0.000 4.640 4.640 0.000 0.000 0.175 321 D CA 0.000 54.002 54.000 0.004 0.000 0.868 321 D CB 0.000 40.806 40.800 0.011 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683