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 2fdb_1_R DATA FIRST_RESID 3151 DATA SEQUENCE KRAPYWTNTE KMEKRLHAVP AANTVKFRCP AGGNPMPTMR WLKNGKEFKQ DATA SEQUENCE EHRIGGYKVR NQHWSLIMES VVPSDKGNYT CVVENEYGSI NHTYHLDVVE DATA SEQUENCE RSRHRPILQA GLPANASTVV GGDVEFVCKV YSDAQPHIQW IKHVXXXXXX DATA SEQUENCE XXXXXXXYLK VLKAAGVXXX XXXIEVLYIR NVTFEDAGEY TCLAGNSIGI DATA SEQUENCE SFHSAWLTVL 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 3151 K HA 0.000 nan 4.320 nan 0.000 0.191 3151 K C 0.000 176.596 176.600 -0.007 0.000 0.988 3151 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3151 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3152 R N 0.218 120.719 120.500 0.003 0.000 2.725 3152 R HA 0.770 5.111 4.340 0.001 0.000 0.277 3152 R C -0.750 175.555 176.300 0.009 0.000 0.987 3152 R CA 0.008 56.105 56.100 -0.006 0.000 0.901 3152 R CB 2.178 32.472 30.300 -0.010 0.000 1.207 3152 R HN 0.662 nan 8.270 nan 0.000 0.463 3153 A N 4.144 126.956 122.820 -0.013 0.000 2.332 3153 A HA 0.455 4.776 4.320 0.001 0.000 0.258 3153 A C -2.205 175.387 177.584 0.014 0.000 1.087 3153 A CA -1.381 50.642 52.037 -0.023 0.000 0.802 3153 A CB -0.035 18.933 19.000 -0.055 0.000 1.042 3153 A HN 0.576 nan 8.150 nan 0.000 0.489 3154 P HA 0.313 nan 4.420 nan 0.000 0.271 3154 P C -1.428 175.727 177.300 -0.242 0.000 1.218 3154 P CA 0.625 63.613 63.100 -0.187 0.000 0.780 3154 P CB 0.312 31.831 31.700 -0.302 0.000 0.901 3155 Y N -1.429 118.575 120.300 -0.494 0.000 2.571 3155 Y HA 0.573 5.124 4.550 0.001 0.000 0.341 3155 Y C -1.191 174.408 175.900 -0.501 0.000 1.076 3155 Y CA -1.952 55.815 58.100 -0.555 0.000 1.029 3155 Y CB 0.415 38.698 38.460 -0.294 0.000 1.308 3155 Y HN 0.309 nan 8.280 nan 0.000 0.461 3156 W N 1.914 123.124 121.300 -0.151 0.000 2.253 3156 W HA 0.414 5.074 4.660 -0.001 0.000 0.322 3156 W C 0.401 176.818 176.519 -0.170 0.000 1.342 3156 W CA -0.319 56.886 57.345 -0.233 0.000 1.218 3156 W CB 1.369 30.736 29.460 -0.155 0.000 1.205 3156 W HN 0.695 nan 8.180 nan 0.000 0.551 3157 T N 0.953 115.509 114.554 0.004 0.000 3.086 3157 T HA 0.045 4.395 4.350 0.001 0.000 0.250 3157 T C 0.587 175.326 174.700 0.065 0.000 1.074 3157 T CA 0.686 62.789 62.100 0.006 0.000 0.988 3157 T CB -0.248 68.559 68.868 -0.101 0.000 0.988 3157 T HN 0.531 nan 8.240 nan 0.000 0.530 3158 N N 0.791 119.532 118.700 0.069 0.000 2.785 3158 N HA 0.288 5.029 4.740 0.001 0.000 0.224 3158 N C 0.936 176.455 175.510 0.014 0.000 1.448 3158 N CA 0.083 53.163 53.050 0.050 0.000 0.748 3158 N CB -0.338 38.179 38.487 0.050 0.000 1.385 3158 N HN 0.229 nan 8.380 nan 0.000 0.538 3159 T N -4.009 110.560 114.554 0.024 0.000 2.996 3159 T HA -0.010 4.340 4.350 0.001 0.000 0.271 3159 T C 1.854 176.534 174.700 -0.034 0.000 1.126 3159 T CA 2.192 64.270 62.100 -0.036 0.000 1.103 3159 T CB -0.454 68.424 68.868 0.016 0.000 0.870 3159 T HN 0.872 nan 8.240 nan 0.000 0.528 3160 E N 2.184 122.388 120.200 0.006 0.000 2.013 3160 E HA -0.139 4.211 4.350 0.001 0.000 0.202 3160 E C 2.484 179.106 176.600 0.036 0.000 1.018 3160 E CA 2.512 58.926 56.400 0.023 0.000 0.834 3160 E CB -1.569 28.151 29.700 0.034 0.000 0.770 3160 E HN 0.855 nan 8.360 nan 0.000 0.459 3161 K N 0.220 120.652 120.400 0.055 0.000 2.103 3161 K HA 0.019 4.339 4.320 0.001 0.000 0.207 3161 K C 2.357 179.066 176.600 0.182 0.000 1.048 3161 K CA 1.925 58.283 56.287 0.118 0.000 0.930 3161 K CB -0.736 31.844 32.500 0.134 0.000 0.716 3161 K HN 0.553 nan 8.250 nan 0.000 0.444 3162 M N 0.385 119.993 119.600 0.014 0.000 2.374 3162 M HA -0.067 4.413 4.480 0.001 0.000 0.264 3162 M C 2.682 178.933 176.300 -0.082 0.000 1.067 3162 M CA 1.640 56.809 55.300 -0.218 0.000 1.103 3162 M CB -0.314 31.817 32.600 -0.782 0.000 1.402 3162 M HN 0.649 nan 8.290 nan 0.000 0.444 3163 E N 1.470 121.671 120.200 0.002 0.000 2.204 3163 E HA -0.160 4.191 4.350 0.001 0.000 0.195 3163 E C 1.409 178.086 176.600 0.128 0.000 0.990 3163 E CA 1.090 57.518 56.400 0.046 0.000 0.821 3163 E CB -0.511 29.210 29.700 0.035 0.000 0.750 3163 E HN 0.528 nan 8.360 nan 0.000 0.477 3164 K N 0.235 120.762 120.400 0.212 0.000 2.187 3164 K HA 0.339 4.660 4.320 0.001 0.000 0.242 3164 K C 1.682 178.589 176.600 0.512 0.000 1.179 3164 K CA 0.442 56.886 56.287 0.262 0.000 1.097 3164 K CB 0.070 32.680 32.500 0.184 0.000 1.634 3164 K HN 0.278 nan 8.250 nan 0.000 0.335 3165 R N 2.161 122.888 120.500 0.378 0.000 2.092 3165 R HA -0.043 4.298 4.340 0.001 0.000 0.231 3165 R C 0.759 177.359 176.300 0.500 0.000 1.119 3165 R CA 1.159 57.497 56.100 0.397 0.000 0.970 3165 R CB -0.720 29.669 30.300 0.148 0.000 0.864 3165 R HN 0.471 nan 8.270 nan 0.000 0.440 3166 L N 1.519 122.975 121.223 0.388 0.000 2.264 3166 L HA 0.479 4.819 4.340 0.001 0.000 0.289 3166 L C -1.424 175.689 176.870 0.405 0.000 1.044 3166 L CA -1.112 53.952 54.840 0.373 0.000 0.807 3166 L CB 1.471 43.645 42.059 0.193 0.000 1.192 3166 L HN 0.382 nan 8.230 nan 0.000 0.425 3167 H N 4.651 123.881 119.070 0.266 0.000 2.638 3167 H HA 0.710 5.267 4.556 0.001 0.000 0.303 3167 H C -0.452 174.954 175.328 0.129 0.000 1.034 3167 H CA -0.141 56.006 56.048 0.165 0.000 1.225 3167 H CB 1.415 31.262 29.762 0.141 0.000 1.394 3167 H HN 0.754 nan 8.280 nan 0.000 0.477 3168 A N 3.744 126.646 122.820 0.137 0.000 2.258 3168 A HA 0.662 4.983 4.320 0.001 0.000 0.316 3168 A C -0.412 177.200 177.584 0.047 0.000 1.279 3168 A CA -0.564 51.535 52.037 0.104 0.000 0.876 3168 A CB 0.158 19.207 19.000 0.082 0.000 1.170 3168 A HN 0.533 nan 8.150 nan 0.000 0.520 3169 V N -0.025 119.914 119.914 0.041 0.000 3.130 3169 V HA 0.854 4.975 4.120 0.001 0.000 0.310 3169 V C -3.018 173.081 176.094 0.008 0.000 1.158 3169 V CA -2.484 59.820 62.300 0.007 0.000 1.029 3169 V CB 2.116 33.929 31.823 -0.017 0.000 1.057 3169 V HN 0.660 nan 8.190 nan 0.000 0.436 3170 P HA 0.418 nan 4.420 nan 0.000 0.281 3170 P C -0.191 177.107 177.300 -0.002 0.000 1.249 3170 P CA 0.035 63.136 63.100 0.001 0.000 0.810 3170 P CB 1.350 33.046 31.700 -0.006 0.000 1.008 3171 A N 2.113 124.937 122.820 0.007 0.000 2.466 3171 A HA 0.389 4.709 4.320 0.001 0.000 0.238 3171 A C 1.250 178.832 177.584 -0.003 0.000 1.074 3171 A CA 0.766 52.806 52.037 0.005 0.000 0.774 3171 A CB -1.240 17.769 19.000 0.015 0.000 1.015 3171 A HN 0.885 nan 8.150 nan 0.000 0.498 3172 A N 1.094 123.910 122.820 -0.007 0.000 3.384 3172 A HA -0.155 4.165 4.320 0.001 0.000 0.260 3172 A C 0.383 177.952 177.584 -0.024 0.000 1.168 3172 A CA 1.030 53.060 52.037 -0.012 0.000 1.253 3172 A CB -2.637 16.359 19.000 -0.006 0.000 1.122 3172 A HN 0.966 nan 8.150 nan 0.000 0.934 3173 N N 0.025 118.704 118.700 -0.034 0.000 2.495 3173 N HA 0.601 5.342 4.740 0.001 0.000 0.280 3173 N C -0.020 175.447 175.510 -0.071 0.000 1.168 3173 N CA 0.725 53.745 53.050 -0.050 0.000 0.978 3173 N CB 0.811 39.265 38.487 -0.055 0.000 1.191 3173 N HN 0.246 nan 8.380 nan 0.000 0.497 3174 T N 0.650 115.153 114.554 -0.085 0.000 2.799 3174 T HA 0.417 4.767 4.350 0.001 0.000 0.286 3174 T C -0.511 174.084 174.700 -0.174 0.000 0.973 3174 T CA -0.414 61.618 62.100 -0.113 0.000 1.035 3174 T CB 0.570 69.380 68.868 -0.095 0.000 0.932 3174 T HN 0.032 nan 8.240 nan 0.000 0.469 3175 V N 4.764 124.524 119.914 -0.257 0.000 2.435 3175 V HA 0.510 4.631 4.120 0.001 0.000 0.290 3175 V C 0.081 175.838 176.094 -0.561 0.000 1.030 3175 V CA -0.707 61.325 62.300 -0.446 0.000 0.881 3175 V CB 1.639 33.110 31.823 -0.587 0.000 0.983 3175 V HN 0.695 nan 8.190 nan 0.000 0.445 3176 K N 4.546 124.585 120.400 -0.601 0.000 2.502 3176 K HA 0.551 4.871 4.320 0.001 0.000 0.254 3176 K C -1.826 174.396 176.600 -0.630 0.000 0.947 3176 K CA -0.484 55.506 56.287 -0.496 0.000 0.834 3176 K CB 1.042 33.399 32.500 -0.239 0.000 1.112 3176 K HN 0.426 nan 8.250 nan 0.000 0.427 3177 F N 1.970 121.659 119.950 -0.434 0.000 2.420 3177 F HA 0.547 5.074 4.527 0.001 0.000 0.342 3177 F C 0.893 176.679 175.800 -0.022 0.000 1.113 3177 F CA -0.341 57.365 58.000 -0.491 0.000 1.059 3177 F CB 1.630 40.286 39.000 -0.573 0.000 1.128 3177 F HN 0.578 nan 8.300 nan 0.000 0.475 3178 R N 0.535 121.247 120.500 0.354 0.000 2.750 3178 R HA 0.796 5.137 4.340 0.001 0.000 0.281 3178 R C -1.429 175.140 176.300 0.448 0.000 0.972 3178 R CA -0.719 55.646 56.100 0.441 0.000 0.912 3178 R CB 0.879 31.340 30.300 0.268 0.000 1.187 3178 R HN 0.874 nan 8.270 nan 0.000 0.464 3179 C N 3.577 123.099 119.300 0.371 0.000 3.517 3179 C HA 0.360 4.821 4.460 0.001 0.000 0.202 3179 C C -2.646 172.394 174.990 0.082 0.000 1.370 3179 C CA -1.538 57.492 59.018 0.020 0.000 1.308 3179 C CB 0.534 28.198 27.740 -0.127 0.000 1.840 3179 C HN 0.842 nan 8.230 nan 0.000 0.525 3180 P HA 0.172 nan 4.420 nan 0.000 0.256 3180 P C -0.123 176.921 177.300 -0.427 0.000 1.173 3180 P CA 1.245 64.262 63.100 -0.138 0.000 0.768 3180 P CB 0.406 32.126 31.700 0.033 0.000 0.758 3181 A N 3.648 125.687 122.820 -1.303 0.000 2.380 3181 A HA 0.830 5.151 4.320 0.001 0.000 0.315 3181 A C 0.141 177.114 177.584 -1.020 0.000 1.101 3181 A CA -0.321 51.034 52.037 -1.136 0.000 0.771 3181 A CB 1.695 19.917 19.000 -1.297 0.000 1.287 3181 A HN 0.519 nan 8.150 nan 0.000 0.436 3182 G N -1.056 107.103 108.800 -1.069 0.000 2.735 3182 G HA2 0.878 4.839 3.960 0.001 0.000 0.301 3182 G HA3 0.878 4.839 3.960 0.001 0.000 0.301 3182 G C -0.022 174.576 174.900 -0.504 0.000 1.279 3182 G CA -0.538 44.016 45.100 -0.911 0.000 1.019 3182 G HN 2.188 nan 8.290 nan 0.000 0.497 3183 G N -2.897 105.897 108.800 -0.009 0.000 2.317 3183 G HA2 0.542 4.502 3.960 0.001 0.000 0.445 3183 G HA3 0.542 4.502 3.960 0.001 0.000 0.445 3183 G C -1.011 173.943 174.900 0.090 0.000 1.486 3183 G CA 0.190 45.356 45.100 0.110 0.000 0.991 3183 G HN 1.814 nan 8.290 nan 0.000 0.660 3184 N N 2.179 120.925 118.700 0.077 0.000 2.430 3184 N HA 0.889 5.629 4.740 0.001 0.000 0.290 3184 N C -2.084 173.450 175.510 0.039 0.000 1.063 3184 N CA -0.900 52.186 53.050 0.059 0.000 0.883 3184 N CB 3.009 41.529 38.487 0.056 0.000 1.465 3184 N HN 0.690 nan 8.380 nan 0.000 0.493 3185 P HA 0.108 nan 4.420 nan 0.000 0.274 3185 P C 0.132 177.473 177.300 0.068 0.000 1.260 3185 P CA -0.356 62.775 63.100 0.050 0.000 0.793 3185 P CB 0.612 32.337 31.700 0.042 0.000 1.048 3186 M N 1.935 121.589 119.600 0.090 0.000 2.284 3186 M HA 0.078 4.558 4.480 0.001 0.000 0.351 3186 M C -1.941 174.453 176.300 0.157 0.000 1.443 3186 M CA -1.124 54.263 55.300 0.144 0.000 1.031 3186 M CB 0.016 32.709 32.600 0.155 0.000 1.893 3186 M HN 0.197 nan 8.290 nan 0.000 0.456 3187 P HA 0.204 nan 4.420 nan 0.000 0.277 3187 P C -0.891 176.585 177.300 0.293 0.000 1.240 3187 P CA -0.320 62.875 63.100 0.159 0.000 0.798 3187 P CB 0.716 32.429 31.700 0.022 0.000 0.979 3188 T N -0.672 113.997 114.554 0.191 0.000 2.902 3188 T HA 0.644 4.995 4.350 0.001 0.000 0.280 3188 T C -0.036 174.803 174.700 0.231 0.000 0.992 3188 T CA -0.779 61.435 62.100 0.190 0.000 1.015 3188 T CB 0.967 69.901 68.868 0.109 0.000 1.044 3188 T HN 0.511 nan 8.240 nan 0.000 0.520 3189 M N 1.399 121.134 119.600 0.225 0.000 2.457 3189 M HA 0.595 5.076 4.480 0.001 0.000 0.300 3189 M C -1.409 174.969 176.300 0.130 0.000 1.141 3189 M CA -0.753 54.663 55.300 0.193 0.000 0.901 3189 M CB 1.956 34.761 32.600 0.341 0.000 1.687 3189 M HN 0.801 nan 8.290 nan 0.000 0.449 3190 R N 2.569 123.084 120.500 0.024 0.000 2.771 3190 R HA 0.601 4.942 4.340 0.001 0.000 0.274 3190 R C -2.148 174.139 176.300 -0.021 0.000 0.987 3190 R CA -0.714 55.446 56.100 0.101 0.000 0.908 3190 R CB 1.858 32.219 30.300 0.102 0.000 1.213 3190 R HN 0.685 nan 8.270 nan 0.000 0.468 3191 W N 1.863 123.272 121.300 0.182 0.000 2.736 3191 W HA 0.566 5.225 4.660 -0.001 0.000 0.335 3191 W C -0.710 175.902 176.519 0.156 0.000 1.059 3191 W CA -0.552 56.893 57.345 0.168 0.000 1.226 3191 W CB 1.470 31.043 29.460 0.188 0.000 1.416 3191 W HN 0.188 nan 8.180 nan 0.000 0.505 3192 L N 2.590 124.000 121.223 0.311 0.000 2.354 3192 L HA 0.619 4.959 4.340 0.001 0.000 0.269 3192 L C -0.309 176.511 176.870 -0.084 0.000 1.005 3192 L CA -1.348 53.575 54.840 0.139 0.000 0.819 3192 L CB 1.916 44.003 42.059 0.046 0.000 1.311 3192 L HN 0.287 nan 8.230 nan 0.000 0.423 3193 K N 2.273 122.527 120.400 -0.245 0.000 2.358 3193 K HA 0.301 4.621 4.320 0.001 0.000 0.260 3193 K C -0.445 175.906 176.600 -0.414 0.000 0.956 3193 K CA -0.493 55.388 56.287 -0.677 0.000 0.834 3193 K CB 0.811 32.731 32.500 -0.968 0.000 1.102 3193 K HN 0.656 nan 8.250 nan 0.000 0.431 3194 N N 3.095 121.534 118.700 -0.434 0.000 2.727 3194 N HA -0.217 4.524 4.740 0.001 0.000 0.249 3194 N C 0.557 175.971 175.510 -0.159 0.000 1.048 3194 N CA 1.521 54.414 53.050 -0.262 0.000 0.714 3194 N CB -1.297 37.049 38.487 -0.236 0.000 0.959 3194 N HN 1.105 nan 8.380 nan 0.000 0.544 3195 G N -3.117 105.602 108.800 -0.135 0.000 2.234 3195 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 3195 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 3195 G C 0.218 175.097 174.900 -0.035 0.000 0.987 3195 G CA 1.664 46.721 45.100 -0.073 0.000 0.625 3195 G HN 1.034 nan 8.290 nan 0.000 0.532 3196 K N -0.145 120.236 120.400 -0.031 0.000 2.238 3196 K HA 0.970 5.291 4.320 0.001 0.000 0.239 3196 K C 0.226 176.889 176.600 0.106 0.000 0.987 3196 K CA 0.931 57.236 56.287 0.030 0.000 0.857 3196 K CB 0.207 32.719 32.500 0.020 0.000 1.154 3196 K HN 1.854 nan 8.250 nan 0.000 0.439 3197 E N 0.707 121.004 120.200 0.162 0.000 2.558 3197 E HA 0.322 4.673 4.350 0.001 0.000 0.255 3197 E C -0.541 176.308 176.600 0.415 0.000 0.968 3197 E CA -0.164 56.383 56.400 0.244 0.000 0.939 3197 E CB -0.417 29.404 29.700 0.201 0.000 0.921 3197 E HN 0.590 nan 8.360 nan 0.000 0.477 3198 F N 2.850 122.937 119.950 0.229 0.000 2.413 3198 F HA 0.297 4.824 4.527 0.001 0.000 0.359 3198 F C 0.673 176.650 175.800 0.294 0.000 1.122 3198 F CA -0.697 57.479 58.000 0.294 0.000 1.160 3198 F CB 0.516 39.573 39.000 0.095 0.000 1.146 3198 F HN 0.369 nan 8.300 nan 0.000 0.514 3199 K N 4.567 124.986 120.400 0.031 0.000 2.123 3199 K HA 0.179 4.499 4.320 0.001 0.000 0.248 3199 K C 0.767 177.150 176.600 -0.362 0.000 0.969 3199 K CA -0.964 55.114 56.287 -0.348 0.000 0.882 3199 K CB 1.479 33.553 32.500 -0.710 0.000 1.080 3199 K HN 0.590 nan 8.250 nan 0.000 0.441 3200 Q N 1.422 121.035 119.800 -0.311 0.000 2.135 3200 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 3200 Q C 1.496 177.367 176.000 -0.214 0.000 0.981 3200 Q CA 1.631 57.219 55.803 -0.359 0.000 0.856 3200 Q CB 0.036 28.558 28.738 -0.359 0.000 0.902 3200 Q HN 0.661 nan 8.270 nan 0.000 0.425 3201 E N -0.263 119.813 120.200 -0.206 0.000 2.478 3201 E HA -0.165 4.185 4.350 0.001 0.000 0.198 3201 E C 0.940 177.584 176.600 0.074 0.000 1.046 3201 E CA 0.607 56.961 56.400 -0.077 0.000 0.870 3201 E CB -0.272 29.390 29.700 -0.063 0.000 0.818 3201 E HN 0.426 nan 8.360 nan 0.000 0.527 3202 H N 1.757 120.866 119.070 0.065 0.000 2.546 3202 H HA 0.109 4.666 4.556 0.001 0.000 0.277 3202 H C 0.753 176.193 175.328 0.187 0.000 1.004 3202 H CA 0.981 57.126 56.048 0.162 0.000 1.231 3202 H CB -0.004 29.951 29.762 0.321 0.000 1.382 3202 H HN 0.336 nan 8.280 nan 0.000 0.580 3203 R N -0.663 119.982 120.500 0.242 0.000 2.680 3203 R HA 0.278 4.618 4.340 0.001 0.000 0.269 3203 R C -1.178 175.184 176.300 0.103 0.000 1.026 3203 R CA -0.845 55.373 56.100 0.195 0.000 0.889 3203 R CB 1.171 31.634 30.300 0.273 0.000 1.241 3203 R HN -0.236 nan 8.270 nan 0.000 0.463 3204 I N 2.213 122.832 120.570 0.080 0.000 2.668 3204 I HA 0.106 4.277 4.170 0.001 0.000 0.285 3204 I C 1.453 177.587 176.117 0.028 0.000 1.168 3204 I CA 1.751 63.076 61.300 0.042 0.000 1.424 3204 I CB 0.072 38.094 38.000 0.036 0.000 1.377 3204 I HN 1.111 nan 8.210 nan 0.000 0.560 3205 G N 4.331 113.131 108.800 -0.002 0.000 2.179 3205 G HA2 -0.142 3.819 3.960 0.001 0.000 0.260 3205 G HA3 -0.142 3.819 3.960 0.001 0.000 0.260 3205 G C 0.878 175.751 174.900 -0.045 0.000 0.977 3205 G CA 0.500 45.588 45.100 -0.021 0.000 0.641 3205 G HN 1.460 nan 8.290 nan 0.000 0.533 3206 G N -0.480 108.293 108.800 -0.044 0.000 2.581 3206 G HA2 0.223 4.184 3.960 0.001 0.000 0.291 3206 G HA3 0.223 4.184 3.960 0.001 0.000 0.291 3206 G C 0.152 175.034 174.900 -0.031 0.000 1.277 3206 G CA 1.514 46.547 45.100 -0.111 0.000 0.959 3206 G HN 2.345 nan 8.290 nan 0.000 0.554 3207 Y N -2.580 117.616 120.300 -0.173 0.000 2.728 3207 Y HA 0.857 5.407 4.550 0.000 0.000 0.330 3207 Y C -0.397 175.429 175.900 -0.123 0.000 1.234 3207 Y CA -1.291 56.727 58.100 -0.138 0.000 1.070 3207 Y CB 0.916 39.287 38.460 -0.148 0.000 1.300 3207 Y HN 0.667 nan 8.280 nan 0.000 0.467 3208 K N 0.967 121.430 120.400 0.104 0.000 2.385 3208 K HA 0.784 5.105 4.320 0.001 0.000 0.248 3208 K C -1.864 174.813 176.600 0.128 0.000 0.955 3208 K CA -1.185 55.114 56.287 0.020 0.000 0.816 3208 K CB 3.073 35.559 32.500 -0.024 0.000 1.250 3208 K HN 0.512 nan 8.250 nan 0.000 0.434 3209 V N 1.473 121.443 119.914 0.093 0.000 2.577 3209 V HA 0.593 4.713 4.120 0.001 0.000 0.303 3209 V C -0.567 175.564 176.094 0.062 0.000 1.042 3209 V CA -0.787 61.587 62.300 0.122 0.000 0.872 3209 V CB 1.580 33.541 31.823 0.230 0.000 0.998 3209 V HN 0.862 nan 8.190 nan 0.000 0.423 3210 R N 2.294 122.825 120.500 0.053 0.000 2.332 3210 R HA 0.377 4.718 4.340 0.001 0.000 0.306 3210 R C 0.534 176.807 176.300 -0.045 0.000 1.117 3210 R CA -0.462 55.639 56.100 0.001 0.000 1.108 3210 R CB -0.511 29.789 30.300 0.000 0.000 1.126 3210 R HN 0.792 nan 8.270 nan 0.000 0.548 3211 N N 1.268 119.904 118.700 -0.108 0.000 2.137 3211 N HA -0.254 4.487 4.740 0.001 0.000 0.190 3211 N C 2.253 177.419 175.510 -0.573 0.000 1.017 3211 N CA 1.909 54.771 53.050 -0.312 0.000 0.859 3211 N CB 0.028 38.355 38.487 -0.266 0.000 1.002 3211 N HN 0.832 nan 8.380 nan 0.000 0.428 3212 Q N 0.090 119.696 119.800 -0.323 0.000 2.364 3212 Q HA -0.098 4.242 4.340 0.001 0.000 0.207 3212 Q C 1.782 177.671 176.000 -0.185 0.000 0.970 3212 Q CA 1.996 57.639 55.803 -0.266 0.000 0.888 3212 Q CB -1.646 27.025 28.738 -0.112 0.000 0.951 3212 Q HN 0.932 nan 8.270 nan 0.000 0.469 3213 H N -4.364 114.635 119.070 -0.118 0.000 2.784 3213 H HA 0.388 4.945 4.556 0.001 0.000 0.273 3213 H C 0.303 175.795 175.328 0.274 0.000 1.112 3213 H CA -0.370 55.735 56.048 0.096 0.000 1.162 3213 H CB -0.502 29.313 29.762 0.088 0.000 1.586 3213 H HN 0.698 nan 8.280 nan 0.000 0.548 3214 W N 1.409 122.812 121.300 0.172 0.000 6.486 3214 W HA -0.141 4.522 4.660 0.005 0.000 0.411 3214 W C 0.438 177.178 176.519 0.367 0.000 1.595 3214 W CA 1.022 58.519 57.345 0.254 0.000 1.075 3214 W CB -2.204 27.384 29.460 0.214 0.000 2.798 3214 W HN 0.826 nan 8.180 nan 0.000 1.534 3215 S N -0.582 115.375 115.700 0.429 0.000 2.570 3215 S HA 0.830 5.300 4.470 0.001 0.000 0.286 3215 S C -1.051 173.617 174.600 0.114 0.000 1.099 3215 S CA -1.375 57.024 58.200 0.332 0.000 0.913 3215 S CB 2.574 65.865 63.200 0.152 0.000 1.085 3215 S HN 0.421 nan 8.310 nan 0.000 0.480 3216 L N 2.379 123.436 121.223 -0.277 0.000 2.313 3216 L HA 0.701 5.041 4.340 0.001 0.000 0.283 3216 L C -1.392 175.254 176.870 -0.372 0.000 1.013 3216 L CA -0.772 53.682 54.840 -0.643 0.000 0.816 3216 L CB 0.721 41.786 42.059 -1.656 0.000 1.236 3216 L HN 0.820 nan 8.230 nan 0.000 0.419 3217 I N 6.096 126.552 120.570 -0.191 0.000 2.406 3217 I HA 0.428 4.599 4.170 0.001 0.000 0.290 3217 I C -0.570 175.494 176.117 -0.088 0.000 0.999 3217 I CA -0.390 60.815 61.300 -0.159 0.000 1.124 3217 I CB 1.704 39.650 38.000 -0.090 0.000 1.289 3217 I HN 0.565 nan 8.210 nan 0.000 0.441 3218 M N 5.808 125.315 119.600 -0.155 0.000 2.134 3218 M HA 0.384 4.865 4.480 0.001 0.000 0.310 3218 M C -0.751 175.498 176.300 -0.085 0.000 0.966 3218 M CA -0.490 54.769 55.300 -0.068 0.000 0.922 3218 M CB 1.892 34.440 32.600 -0.088 0.000 1.537 3218 M HN 0.478 nan 8.290 nan 0.000 0.424 3219 E N 1.055 121.231 120.200 -0.040 0.000 2.277 3219 E HA 0.345 4.696 4.350 0.001 0.000 0.274 3219 E C -0.118 176.465 176.600 -0.027 0.000 1.022 3219 E CA -0.415 55.959 56.400 -0.044 0.000 0.853 3219 E CB 1.022 30.701 29.700 -0.035 0.000 1.086 3219 E HN 0.686 nan 8.360 nan 0.000 0.397 3220 S N 0.192 115.872 115.700 -0.032 0.000 3.405 3220 S HA -0.161 4.310 4.470 0.001 0.000 0.373 3220 S C 0.229 174.823 174.600 -0.009 0.000 0.939 3220 S CA 0.331 58.520 58.200 -0.019 0.000 1.295 3220 S CB -2.007 61.187 63.200 -0.010 0.000 0.919 3220 S HN 0.516 nan 8.310 nan 0.000 0.535 3221 V N -0.514 119.387 119.914 -0.021 0.000 2.872 3221 V HA 0.630 4.751 4.120 0.001 0.000 0.307 3221 V C 0.732 176.832 176.094 0.010 0.000 1.072 3221 V CA -0.039 62.257 62.300 -0.006 0.000 1.148 3221 V CB 1.080 32.883 31.823 -0.034 0.000 0.954 3221 V HN 0.787 nan 8.190 nan 0.000 0.490 3222 V N -0.112 119.820 119.914 0.029 0.000 3.126 3222 V HA 0.599 4.719 4.120 0.001 0.000 0.314 3222 V C -2.027 174.091 176.094 0.041 0.000 1.138 3222 V CA -2.086 60.233 62.300 0.032 0.000 1.034 3222 V CB 1.166 33.011 31.823 0.036 0.000 1.075 3222 V HN 0.566 nan 8.190 nan 0.000 0.442 3223 P HA -0.140 nan 4.420 nan 0.000 0.217 3223 P C 1.730 179.058 177.300 0.047 0.000 1.148 3223 P CA 2.221 65.347 63.100 0.042 0.000 0.828 3223 P CB 0.036 31.757 31.700 0.036 0.000 0.783 3224 S N -1.885 113.845 115.700 0.049 0.000 2.595 3224 S HA -0.103 4.367 4.470 0.001 0.000 0.235 3224 S C 1.380 176.024 174.600 0.073 0.000 0.974 3224 S CA 0.900 59.132 58.200 0.053 0.000 0.942 3224 S CB -0.909 62.323 63.200 0.054 0.000 0.766 3224 S HN 0.114 nan 8.310 nan 0.000 0.536 3225 D N 1.674 122.127 120.400 0.089 0.000 2.349 3225 D HA 0.171 4.812 4.640 0.001 0.000 0.215 3225 D C 1.038 177.425 176.300 0.145 0.000 1.016 3225 D CA 0.543 54.627 54.000 0.140 0.000 0.870 3225 D CB -0.114 40.759 40.800 0.122 0.000 0.917 3225 D HN 0.693 nan 8.370 nan 0.000 0.524 3226 K N 0.920 121.365 120.400 0.076 0.000 2.469 3226 K HA 0.467 4.787 4.320 0.001 0.000 0.274 3226 K C 0.795 177.373 176.600 -0.038 0.000 0.983 3226 K CA 0.513 56.820 56.287 0.033 0.000 0.974 3226 K CB 0.135 32.656 32.500 0.035 0.000 0.913 3226 K HN 0.270 nan 8.250 nan 0.000 0.493 3227 G N 0.541 109.231 108.800 -0.183 0.000 2.350 3227 G HA2 0.177 4.138 3.960 0.001 0.000 0.282 3227 G HA3 0.177 4.138 3.960 0.001 0.000 0.282 3227 G C -1.652 173.002 174.900 -0.409 0.000 1.314 3227 G CA -0.575 44.344 45.100 -0.300 0.000 0.915 3227 G HN 0.783 nan 8.290 nan 0.000 0.499 3228 N N -0.287 118.158 118.700 -0.425 0.000 2.405 3228 N HA 0.638 5.379 4.740 0.001 0.000 0.299 3228 N C -1.670 173.497 175.510 -0.571 0.000 1.075 3228 N CA -0.126 52.734 53.050 -0.317 0.000 0.884 3228 N CB 1.746 40.127 38.487 -0.176 0.000 1.194 3228 N HN 0.415 nan 8.380 nan 0.000 0.491 3229 Y N -0.006 120.122 120.300 -0.287 0.000 2.326 3229 Y HA 0.300 4.851 4.550 0.001 0.000 0.329 3229 Y C 0.131 175.979 175.900 -0.087 0.000 0.973 3229 Y CA -0.581 57.383 58.100 -0.226 0.000 1.162 3229 Y CB 1.811 40.045 38.460 -0.376 0.000 1.147 3229 Y HN 0.237 nan 8.280 nan 0.000 0.456 3230 T N 3.179 117.786 114.554 0.088 0.000 2.797 3230 T HA 0.438 4.788 4.350 0.001 0.000 0.279 3230 T C -0.514 174.130 174.700 -0.094 0.000 0.991 3230 T CA -0.660 61.424 62.100 -0.026 0.000 0.979 3230 T CB 0.220 69.039 68.868 -0.082 0.000 0.943 3230 T HN 0.758 nan 8.240 nan 0.000 0.444 3231 C N 2.124 121.180 119.300 -0.406 0.000 2.319 3231 C HA 0.865 5.325 4.460 0.001 0.000 0.335 3231 C C -0.071 174.735 174.990 -0.308 0.000 1.274 3231 C CA -0.920 57.571 59.018 -0.879 0.000 1.806 3231 C CB -0.622 26.366 27.740 -1.253 0.000 2.329 3231 C HN 0.622 nan 8.230 nan 0.000 0.524 3232 V N 4.844 124.616 119.914 -0.236 0.000 2.350 3232 V HA 0.470 4.591 4.120 0.001 0.000 0.285 3232 V C -0.017 176.061 176.094 -0.027 0.000 1.014 3232 V CA -0.228 62.035 62.300 -0.061 0.000 0.831 3232 V CB 1.128 32.930 31.823 -0.035 0.000 1.000 3232 V HN 0.858 nan 8.190 nan 0.000 0.433 3233 V N 3.985 123.901 119.914 0.003 0.000 2.435 3233 V HA 0.943 5.064 4.120 0.001 0.000 0.290 3233 V C 0.254 176.305 176.094 -0.071 0.000 1.030 3233 V CA -0.009 62.280 62.300 -0.020 0.000 0.881 3233 V CB 1.457 33.208 31.823 -0.120 0.000 0.983 3233 V HN 1.078 nan 8.190 nan 0.000 0.445 3234 E N 2.983 123.171 120.200 -0.019 0.000 2.390 3234 E HA 0.734 5.085 4.350 0.001 0.000 0.280 3234 E C -1.108 175.493 176.600 0.002 0.000 0.992 3234 E CA -0.711 55.672 56.400 -0.029 0.000 0.790 3234 E CB 2.339 32.030 29.700 -0.014 0.000 1.248 3234 E HN 0.904 nan 8.360 nan 0.000 0.447 3235 N N -1.729 116.964 118.700 -0.011 0.000 3.418 3235 N HA 0.594 5.334 4.740 0.001 0.000 0.316 3235 N C 1.082 176.591 175.510 -0.001 0.000 1.601 3235 N CA 0.400 53.454 53.050 0.006 0.000 0.805 3235 N CB 0.177 38.670 38.487 0.009 0.000 1.873 3235 N HN 0.788 nan 8.380 nan 0.000 0.615 3236 E N -1.310 118.892 120.200 0.004 0.000 2.150 3236 E HA -0.060 4.291 4.350 0.001 0.000 0.193 3236 E C 1.857 178.452 176.600 -0.009 0.000 0.985 3236 E CA 1.929 58.329 56.400 -0.000 0.000 0.814 3236 E CB -1.653 28.049 29.700 0.004 0.000 0.752 3236 E HN 0.673 nan 8.360 nan 0.000 0.466 3237 Y N -0.383 119.909 120.300 -0.013 0.000 2.490 3237 Y HA 0.503 5.053 4.550 0.001 0.000 0.281 3237 Y C 1.349 177.229 175.900 -0.034 0.000 1.174 3237 Y CA 0.692 58.779 58.100 -0.021 0.000 1.295 3237 Y CB 0.025 38.473 38.460 -0.020 0.000 1.062 3237 Y HN 0.810 nan 8.280 nan 0.000 0.522 3238 G N -1.833 106.944 108.800 -0.038 0.000 2.336 3238 G HA2 0.466 4.427 3.960 0.001 0.000 0.300 3238 G HA3 0.466 4.427 3.960 0.001 0.000 0.300 3238 G C -1.341 173.519 174.900 -0.067 0.000 1.375 3238 G CA -0.026 45.042 45.100 -0.054 0.000 0.885 3238 G HN 0.921 nan 8.290 nan 0.000 0.599 3239 S N -0.740 114.915 115.700 -0.075 0.000 2.575 3239 S HA 0.793 5.263 4.470 0.001 0.000 0.278 3239 S C -0.501 174.041 174.600 -0.097 0.000 1.139 3239 S CA -0.352 57.800 58.200 -0.080 0.000 0.954 3239 S CB 0.684 63.859 63.200 -0.042 0.000 1.054 3239 S HN 1.500 nan 8.310 nan 0.000 0.483 3240 I N 2.336 122.824 120.570 -0.137 0.000 2.969 3240 I HA 0.722 4.893 4.170 0.001 0.000 0.307 3240 I C -1.130 175.014 176.117 0.045 0.000 1.149 3240 I CA -0.962 60.273 61.300 -0.108 0.000 1.008 3240 I CB 2.485 40.291 38.000 -0.324 0.000 1.232 3240 I HN 0.724 nan 8.210 nan 0.000 0.435 3241 N N 1.467 120.283 118.700 0.193 0.000 2.416 3241 N HA 0.469 5.209 4.740 0.001 0.000 0.276 3241 N C -1.789 173.894 175.510 0.289 0.000 1.261 3241 N CA -0.617 52.573 53.050 0.235 0.000 0.790 3241 N CB 2.481 41.000 38.487 0.054 0.000 1.554 3241 N HN 0.925 nan 8.380 nan 0.000 0.481 3242 H N -0.870 118.173 119.070 -0.044 0.000 2.865 3242 H HA 0.490 5.046 4.556 0.001 0.000 0.362 3242 H C -1.569 173.568 175.328 -0.319 0.000 1.114 3242 H CA -0.069 55.813 56.048 -0.275 0.000 1.208 3242 H CB 2.042 31.398 29.762 -0.677 0.000 1.727 3242 H HN 0.537 nan 8.280 nan 0.000 0.534 3243 T N 5.021 118.994 114.554 -0.967 0.000 2.792 3243 T HA 0.303 4.654 4.350 0.001 0.000 0.280 3243 T C -0.972 173.236 174.700 -0.821 0.000 0.990 3243 T CA -0.374 61.319 62.100 -0.679 0.000 0.960 3243 T CB 0.152 68.818 68.868 -0.337 0.000 0.939 3243 T HN 0.396 nan 8.240 nan 0.000 0.439 3244 Y N 1.679 121.686 120.300 -0.488 0.000 2.419 3244 Y HA 0.429 4.979 4.550 0.001 0.000 0.328 3244 Y C 0.695 176.463 175.900 -0.221 0.000 1.162 3244 Y CA -0.905 56.952 58.100 -0.405 0.000 1.174 3244 Y CB 1.218 39.141 38.460 -0.895 0.000 1.228 3244 Y HN 0.553 nan 8.280 nan 0.000 0.473 3245 H N 3.250 122.379 119.070 0.098 0.000 2.489 3245 H HA 0.399 4.956 4.556 0.001 0.000 0.343 3245 H C -1.907 173.565 175.328 0.240 0.000 1.086 3245 H CA -0.837 55.284 56.048 0.122 0.000 1.198 3245 H CB 1.859 31.672 29.762 0.085 0.000 1.490 3245 H HN 0.616 nan 8.280 nan 0.000 0.504 3246 L N 5.109 126.276 121.223 -0.093 0.000 2.313 3246 L HA 0.337 4.677 4.340 0.001 0.000 0.283 3246 L C -1.044 175.862 176.870 0.060 0.000 1.013 3246 L CA -0.343 54.585 54.840 0.146 0.000 0.816 3246 L CB 1.459 43.652 42.059 0.223 0.000 1.236 3246 L HN 0.614 nan 8.230 nan 0.000 0.419 3247 D N 3.697 124.213 120.400 0.194 0.000 2.502 3247 D HA 0.526 5.167 4.640 0.001 0.000 0.249 3247 D C -1.498 174.868 176.300 0.110 0.000 1.092 3247 D CA -0.136 53.970 54.000 0.177 0.000 0.839 3247 D CB 1.953 42.887 40.800 0.224 0.000 1.264 3247 D HN 0.307 nan 8.370 nan 0.000 0.511 3248 V N 3.847 123.810 119.914 0.081 0.000 2.448 3248 V HA 0.519 4.640 4.120 0.001 0.000 0.295 3248 V C -0.210 175.915 176.094 0.051 0.000 1.025 3248 V CA -0.816 61.516 62.300 0.054 0.000 0.859 3248 V CB 1.783 33.631 31.823 0.040 0.000 0.988 3248 V HN 0.439 nan 8.190 nan 0.000 0.431 3249 V N 3.648 123.588 119.914 0.043 0.000 2.487 3249 V HA 0.422 4.542 4.120 0.001 0.000 0.298 3249 V C -0.081 176.035 176.094 0.037 0.000 1.028 3249 V CA -0.876 61.450 62.300 0.043 0.000 0.860 3249 V CB 1.796 33.645 31.823 0.044 0.000 0.991 3249 V HN 0.910 nan 8.190 nan 0.000 0.427 3250 E N 4.484 124.709 120.200 0.043 0.000 2.290 3250 E HA 0.350 4.701 4.350 0.001 0.000 0.277 3250 E C -0.509 176.124 176.600 0.055 0.000 1.035 3250 E CA -0.546 55.879 56.400 0.042 0.000 0.873 3250 E CB 0.860 30.584 29.700 0.041 0.000 1.029 3250 E HN 0.367 nan 8.360 nan 0.000 0.419 3251 R N 1.393 121.916 120.500 0.040 0.000 2.540 3251 R HA 0.425 4.765 4.340 0.001 0.000 0.287 3251 R C -0.485 175.835 176.300 0.034 0.000 0.980 3251 R CA -0.758 55.361 56.100 0.033 0.000 0.966 3251 R CB 1.773 32.075 30.300 0.003 0.000 1.106 3251 R HN 0.378 nan 8.270 nan 0.000 0.480 3252 S N 1.243 116.962 115.700 0.032 0.000 2.707 3252 S HA 0.350 4.820 4.470 0.001 0.000 0.303 3252 S C -0.139 174.385 174.600 -0.127 0.000 1.132 3252 S CA -0.762 57.444 58.200 0.009 0.000 1.046 3252 S CB 0.554 63.873 63.200 0.199 0.000 1.004 3252 S HN 0.509 nan 8.310 nan 0.000 0.483 3253 R N 3.222 123.509 120.500 -0.354 0.000 3.081 3253 R HA 0.224 4.564 4.340 0.001 0.000 0.280 3253 R C -0.459 175.582 176.300 -0.431 0.000 1.372 3253 R CA 0.007 55.905 56.100 -0.337 0.000 1.242 3253 R CB -0.143 29.990 30.300 -0.277 0.000 1.316 3253 R HN 0.649 nan 8.270 nan 0.000 0.585 3254 H N -0.097 118.986 119.070 0.022 0.000 2.710 3254 H HA 0.303 4.859 4.556 0.001 0.000 0.361 3254 H C 0.143 175.472 175.328 0.002 0.000 1.175 3254 H CA -1.205 54.855 56.048 0.019 0.000 1.206 3254 H CB 1.148 30.933 29.762 0.039 0.000 1.750 3254 H HN 0.096 nan 8.280 nan 0.000 0.553 3255 R N 0.888 121.473 120.500 0.142 0.000 2.726 3255 R HA 0.266 4.606 4.340 0.001 0.000 0.272 3255 R C -2.621 173.701 176.300 0.037 0.000 1.097 3255 R CA -1.617 54.515 56.100 0.054 0.000 1.198 3255 R CB -0.464 29.860 30.300 0.040 0.000 1.114 3255 R HN 0.268 nan 8.270 nan 0.000 0.550 3256 P HA -0.007 nan 4.420 nan 0.000 0.267 3256 P C -0.699 176.588 177.300 -0.022 0.000 1.201 3256 P CA 0.372 63.443 63.100 -0.048 0.000 0.775 3256 P CB 0.406 32.055 31.700 -0.084 0.000 0.854 3257 I N 2.438 123.015 120.570 0.012 0.000 2.436 3257 I HA 0.306 4.476 4.170 0.001 0.000 0.289 3257 I C -0.112 175.983 176.117 -0.036 0.000 1.010 3257 I CA -0.705 60.605 61.300 0.018 0.000 1.098 3257 I CB 1.166 39.235 38.000 0.115 0.000 1.266 3257 I HN 0.053 nan 8.210 nan 0.000 0.434 3258 L N 5.031 126.159 121.223 -0.159 0.000 2.334 3258 L HA 0.457 4.798 4.340 0.001 0.000 0.272 3258 L C 0.045 176.872 176.870 -0.072 0.000 1.020 3258 L CA -0.790 53.894 54.840 -0.261 0.000 0.812 3258 L CB 1.500 43.089 42.059 -0.784 0.000 1.264 3258 L HN 0.597 nan 8.230 nan 0.000 0.439 3259 Q N 1.429 121.235 119.800 0.010 0.000 2.297 3259 Q HA 0.357 4.697 4.340 0.001 0.000 0.267 3259 Q C -0.228 175.923 176.000 0.252 0.000 1.006 3259 Q CA -0.515 55.353 55.803 0.110 0.000 0.896 3259 Q CB 1.409 30.197 28.738 0.084 0.000 1.186 3259 Q HN 0.717 nan 8.270 nan 0.000 0.392 3260 A N 3.085 126.029 122.820 0.207 0.000 2.540 3260 A HA 0.412 4.733 4.320 0.001 0.000 0.239 3260 A C 1.171 178.805 177.584 0.082 0.000 1.061 3260 A CA 0.672 52.788 52.037 0.132 0.000 0.758 3260 A CB -0.349 18.679 19.000 0.047 0.000 0.991 3260 A HN 1.305 nan 8.150 nan 0.000 0.502 3261 G N 0.549 109.358 108.800 0.016 0.000 2.199 3261 G HA2 -0.190 3.770 3.960 0.001 0.000 0.254 3261 G HA3 -0.190 3.770 3.960 0.001 0.000 0.254 3261 G C -0.013 174.955 174.900 0.113 0.000 0.982 3261 G CA 0.417 45.545 45.100 0.047 0.000 0.632 3261 G HN 0.908 nan 8.290 nan 0.000 0.529 3262 L N 2.209 123.545 121.223 0.189 0.000 2.362 3262 L HA 0.499 4.840 4.340 0.001 0.000 0.275 3262 L C -2.028 175.025 176.870 0.304 0.000 0.998 3262 L CA -2.392 52.585 54.840 0.227 0.000 0.820 3262 L CB 2.493 44.664 42.059 0.186 0.000 1.270 3262 L HN -0.074 nan 8.230 nan 0.000 0.415 3263 P HA 0.170 nan 4.420 nan 0.000 0.275 3263 P C -0.841 176.633 177.300 0.290 0.000 1.228 3263 P CA -0.313 62.998 63.100 0.352 0.000 0.786 3263 P CB 1.489 33.480 31.700 0.485 0.000 0.927 3264 A N 3.438 126.422 122.820 0.273 0.000 2.302 3264 A HA 0.298 4.618 4.320 0.001 0.000 0.285 3264 A C 0.504 178.256 177.584 0.280 0.000 1.105 3264 A CA -0.549 51.614 52.037 0.209 0.000 0.816 3264 A CB -0.209 18.867 19.000 0.127 0.000 1.067 3264 A HN 0.534 nan 8.150 nan 0.000 0.489 3265 N N -0.108 118.731 118.700 0.233 0.000 2.453 3265 N HA 0.469 5.209 4.740 0.001 0.000 0.253 3265 N C -0.200 175.424 175.510 0.189 0.000 1.252 3265 N CA 0.924 54.139 53.050 0.276 0.000 0.917 3265 N CB 1.035 39.657 38.487 0.226 0.000 1.117 3265 N HN 0.876 nan 8.380 nan 0.000 0.442 3266 A N -0.066 122.866 122.820 0.186 0.000 2.539 3266 A HA 0.635 4.956 4.320 0.001 0.000 0.296 3266 A C -0.811 176.801 177.584 0.046 0.000 1.073 3266 A CA -0.598 51.452 52.037 0.022 0.000 0.700 3266 A CB 1.570 20.440 19.000 -0.216 0.000 1.296 3266 A HN 0.458 nan 8.150 nan 0.000 0.405 3267 S N -0.121 115.578 115.700 -0.001 0.000 2.541 3267 S HA 0.872 5.342 4.470 0.001 0.000 0.280 3267 S C -0.768 173.812 174.600 -0.032 0.000 1.112 3267 S CA 0.078 58.284 58.200 0.010 0.000 0.925 3267 S CB 1.795 65.011 63.200 0.026 0.000 1.067 3267 S HN 1.567 nan 8.310 nan 0.000 0.479 3268 T N 2.315 116.845 114.554 -0.041 0.000 2.840 3268 T HA 0.512 4.863 4.350 0.001 0.000 0.317 3268 T C -1.413 173.238 174.700 -0.082 0.000 1.401 3268 T CA -0.395 61.666 62.100 -0.065 0.000 1.028 3268 T CB 1.140 69.954 68.868 -0.090 0.000 1.317 3268 T HN 0.504 nan 8.240 nan 0.000 0.495 3269 V N 3.436 123.303 119.914 -0.078 0.000 2.649 3269 V HA 0.343 4.463 4.120 0.001 0.000 0.292 3269 V C 0.720 176.730 176.094 -0.140 0.000 1.055 3269 V CA -0.602 61.642 62.300 -0.094 0.000 1.023 3269 V CB 1.420 33.212 31.823 -0.052 0.000 0.992 3269 V HN 0.828 nan 8.190 nan 0.000 0.480 3270 V N 3.953 123.735 119.914 -0.221 0.000 2.975 3270 V HA 0.212 4.333 4.120 0.001 0.000 0.300 3270 V C 1.660 177.680 176.094 -0.122 0.000 1.186 3270 V CA 1.587 63.742 62.300 -0.242 0.000 1.311 3270 V CB -0.510 31.150 31.823 -0.272 0.000 0.917 3270 V HN 1.378 nan 8.190 nan 0.000 0.512 3271 G N 2.538 111.278 108.800 -0.101 0.000 2.205 3271 G HA2 -0.161 3.800 3.960 0.001 0.000 0.261 3271 G HA3 -0.161 3.800 3.960 0.001 0.000 0.261 3271 G C 0.569 175.432 174.900 -0.061 0.000 0.980 3271 G CA 0.250 45.313 45.100 -0.062 0.000 0.632 3271 G HN 1.512 nan 8.290 nan 0.000 0.533 3272 G N -0.554 108.201 108.800 -0.075 0.000 2.580 3272 G HA2 0.531 4.492 3.960 0.001 0.000 0.278 3272 G HA3 0.531 4.492 3.960 0.001 0.000 0.278 3272 G C -0.790 174.065 174.900 -0.075 0.000 1.212 3272 G CA 0.147 45.205 45.100 -0.070 0.000 0.939 3272 G HN 0.251 nan 8.290 nan 0.000 0.513 3273 D N -1.598 118.757 120.400 -0.074 0.000 2.252 3273 D HA 0.547 5.187 4.640 0.001 0.000 0.245 3273 D C -0.494 175.740 176.300 -0.111 0.000 1.009 3273 D CA -0.167 53.786 54.000 -0.077 0.000 0.870 3273 D CB 2.452 43.218 40.800 -0.057 0.000 1.251 3273 D HN 0.276 nan 8.370 nan 0.000 0.460 3274 V N 0.714 120.535 119.914 -0.155 0.000 3.114 3274 V HA 0.683 4.803 4.120 0.001 0.000 0.308 3274 V C -1.689 174.187 176.094 -0.364 0.000 1.168 3274 V CA -0.582 61.545 62.300 -0.287 0.000 1.015 3274 V CB 2.100 33.678 31.823 -0.410 0.000 1.050 3274 V HN 0.757 nan 8.190 nan 0.000 0.433 3275 E N 3.140 123.023 120.200 -0.528 0.000 2.393 3275 E HA 0.660 5.010 4.350 0.001 0.000 0.273 3275 E C -2.114 173.995 176.600 -0.819 0.000 0.918 3275 E CA -0.734 55.307 56.400 -0.599 0.000 0.773 3275 E CB 2.422 31.869 29.700 -0.422 0.000 1.275 3275 E HN 0.383 nan 8.360 nan 0.000 0.451 3276 F N 0.719 120.402 119.950 -0.446 0.000 2.547 3276 F HA 0.458 4.985 4.527 0.001 0.000 0.316 3276 F C -0.696 174.998 175.800 -0.177 0.000 1.121 3276 F CA -0.809 57.000 58.000 -0.319 0.000 0.911 3276 F CB 2.323 41.021 39.000 -0.503 0.000 1.179 3276 F HN 0.294 nan 8.300 nan 0.000 0.443 3277 V N 2.085 122.155 119.914 0.260 0.000 2.715 3277 V HA 0.633 4.754 4.120 0.001 0.000 0.310 3277 V C -0.801 175.523 176.094 0.384 0.000 1.054 3277 V CA -0.875 61.591 62.300 0.277 0.000 0.928 3277 V CB 2.013 33.911 31.823 0.125 0.000 1.007 3277 V HN 0.928 nan 8.190 nan 0.000 0.437 3278 C N 3.808 123.293 119.300 0.309 0.000 2.608 3278 C HA 0.864 5.325 4.460 0.001 0.000 0.325 3278 C C -0.076 174.941 174.990 0.045 0.000 1.147 3278 C CA -0.161 58.925 59.018 0.115 0.000 1.359 3278 C CB 0.850 28.506 27.740 -0.140 0.000 1.912 3278 C HN 1.145 nan 8.230 nan 0.000 0.466 3279 K N 4.056 124.466 120.400 0.016 0.000 2.413 3279 K HA 0.800 5.120 4.320 0.001 0.000 0.257 3279 K C -1.310 175.275 176.600 -0.024 0.000 0.946 3279 K CA -0.361 55.934 56.287 0.014 0.000 0.823 3279 K CB 1.444 33.972 32.500 0.046 0.000 1.109 3279 K HN 0.891 nan 8.250 nan 0.000 0.427 3280 V N 2.465 122.359 119.914 -0.033 0.000 2.495 3280 V HA 0.531 4.651 4.120 0.001 0.000 0.298 3280 V C -1.105 174.991 176.094 0.004 0.000 1.031 3280 V CA -1.070 61.199 62.300 -0.053 0.000 0.871 3280 V CB 1.268 33.020 31.823 -0.119 0.000 0.988 3280 V HN 0.830 nan 8.190 nan 0.000 0.432 3281 Y N 3.379 123.650 120.300 -0.047 0.000 2.335 3281 Y HA 0.734 5.285 4.550 0.001 0.000 0.338 3281 Y C -0.057 175.832 175.900 -0.019 0.000 0.977 3281 Y CA -0.346 57.740 58.100 -0.023 0.000 1.114 3281 Y CB 1.793 40.246 38.460 -0.012 0.000 1.182 3281 Y HN 0.646 nan 8.280 nan 0.000 0.463 3282 S N 5.225 120.205 115.700 -1.199 0.000 2.605 3282 S HA 0.148 4.618 4.470 0.001 0.000 0.279 3282 S C -0.228 173.955 174.600 -0.696 0.000 1.166 3282 S CA -0.686 57.029 58.200 -0.807 0.000 0.975 3282 S CB 0.748 63.744 63.200 -0.341 0.000 1.111 3282 S HN 0.931 nan 8.310 nan 0.000 0.465 3283 D N 3.996 124.094 120.400 -0.503 0.000 2.075 3283 D HA 0.075 4.716 4.640 0.001 0.000 0.196 3283 D C 0.999 177.214 176.300 -0.142 0.000 0.985 3283 D CA 1.481 55.359 54.000 -0.204 0.000 0.834 3283 D CB -0.312 40.461 40.800 -0.046 0.000 0.987 3283 D HN 0.815 nan 8.370 nan 0.000 0.452 3284 A N 1.446 124.197 122.820 -0.116 0.000 2.511 3284 A HA 0.026 4.347 4.320 0.001 0.000 0.242 3284 A C 0.431 177.961 177.584 -0.090 0.000 1.069 3284 A CA -0.108 51.881 52.037 -0.081 0.000 0.763 3284 A CB 0.121 19.082 19.000 -0.064 0.000 1.001 3284 A HN 0.307 nan 8.150 nan 0.000 0.498 3285 Q N 2.077 121.839 119.800 -0.062 0.000 2.339 3285 Q HA 0.045 4.385 4.340 0.001 0.000 0.308 3285 Q C -1.950 174.025 176.000 -0.042 0.000 1.097 3285 Q CA -0.152 55.621 55.803 -0.050 0.000 1.007 3285 Q CB 0.382 29.103 28.738 -0.029 0.000 1.051 3285 Q HN 0.598 nan 8.270 nan 0.000 0.381 3286 P HA 0.290 nan 4.420 nan 0.000 0.285 3286 P C -1.134 176.188 177.300 0.036 0.000 1.285 3286 P CA -0.488 62.594 63.100 -0.030 0.000 0.854 3286 P CB 1.739 33.389 31.700 -0.083 0.000 1.180 3287 H N 0.639 119.666 119.070 -0.071 0.000 2.572 3287 H HA 0.566 5.122 4.556 0.001 0.000 0.359 3287 H C -1.053 174.222 175.328 -0.088 0.000 1.134 3287 H CA -0.868 55.141 56.048 -0.065 0.000 1.187 3287 H CB 1.338 31.069 29.762 -0.051 0.000 1.597 3287 H HN 0.258 nan 8.280 nan 0.000 0.524 3288 I N 4.019 124.212 120.570 -0.629 0.000 2.509 3288 I HA 0.224 4.395 4.170 0.001 0.000 0.293 3288 I C -0.688 175.050 176.117 -0.632 0.000 1.020 3288 I CA -0.601 60.379 61.300 -0.534 0.000 1.088 3288 I CB 2.231 39.995 38.000 -0.395 0.000 1.267 3288 I HN 0.462 nan 8.210 nan 0.000 0.430 3289 Q N 4.389 123.904 119.800 -0.475 0.000 2.356 3289 Q HA 0.377 4.718 4.340 0.001 0.000 0.270 3289 Q C -1.817 174.016 176.000 -0.278 0.000 1.058 3289 Q CA -0.749 54.874 55.803 -0.299 0.000 0.802 3289 Q CB 2.965 31.602 28.738 -0.170 0.000 1.303 3289 Q HN 0.501 nan 8.270 nan 0.000 0.444 3290 W N 3.359 124.619 121.300 -0.068 0.000 2.361 3290 W HA 0.532 5.193 4.660 0.001 0.000 0.309 3290 W C -0.374 176.113 176.519 -0.052 0.000 1.122 3290 W CA -0.272 57.052 57.345 -0.035 0.000 1.208 3290 W CB 0.864 30.329 29.460 0.009 0.000 1.246 3290 W HN 0.352 nan 8.180 nan 0.000 0.490 3291 I N 3.975 124.646 120.570 0.169 0.000 2.498 3291 I HA 0.221 4.392 4.170 0.001 0.000 0.290 3291 I C -0.305 175.757 176.117 -0.092 0.000 1.032 3291 I CA -1.355 59.936 61.300 -0.016 0.000 1.073 3291 I CB 1.891 39.798 38.000 -0.155 0.000 1.251 3291 I HN 0.103 nan 8.210 nan 0.000 0.426 3292 K N 5.619 125.911 120.400 -0.181 0.000 2.211 3292 K HA 0.301 4.622 4.320 0.001 0.000 0.275 3292 K C -0.478 175.963 176.600 -0.266 0.000 1.024 3292 K CA -0.209 55.869 56.287 -0.348 0.000 0.887 3292 K CB 0.472 32.768 32.500 -0.341 0.000 1.084 3292 K HN 0.439 nan 8.250 nan 0.000 0.463 3293 H N 3.859 122.711 119.070 -0.363 0.000 3.067 3293 H HA 0.293 4.849 4.556 0.001 0.000 0.265 3293 H C 0.283 175.494 175.328 -0.194 0.000 1.234 3293 H CA 0.059 55.960 56.048 -0.245 0.000 1.452 3293 H CB 0.159 29.767 29.762 -0.256 0.000 1.527 3293 H HN 0.520 nan 8.280 nan 0.000 0.486 3309 L N 3.691 124.829 121.223 -0.142 0.000 2.362 3309 L HA 0.668 5.008 4.340 0.001 0.000 0.275 3309 L C -0.182 176.608 176.870 -0.132 0.000 0.998 3309 L CA -1.148 53.575 54.840 -0.196 0.000 0.820 3309 L CB 2.587 44.503 42.059 -0.238 0.000 1.270 3309 L HN 0.716 nan 8.230 nan 0.000 0.415 3310 K N 2.749 123.071 120.400 -0.130 0.000 2.394 3310 K HA 0.486 4.807 4.320 0.001 0.000 0.260 3310 K C -1.130 175.438 176.600 -0.054 0.000 0.967 3310 K CA -0.599 55.643 56.287 -0.075 0.000 0.855 3310 K CB 1.833 34.296 32.500 -0.062 0.000 1.101 3310 K HN 0.352 nan 8.250 nan 0.000 0.433 3311 V N 6.412 126.312 119.914 -0.023 0.000 2.455 3311 V HA 0.183 4.303 4.120 0.001 0.000 0.273 3311 V C 0.211 176.337 176.094 0.054 0.000 1.045 3311 V CA -0.384 61.925 62.300 0.016 0.000 0.976 3311 V CB 0.485 32.320 31.823 0.019 0.000 0.993 3311 V HN 0.651 nan 8.190 nan 0.000 0.475 3312 L N 4.816 126.102 121.223 0.105 0.000 2.344 3312 L HA 0.616 4.956 4.340 0.001 0.000 0.272 3312 L C 0.074 177.036 176.870 0.153 0.000 1.035 3312 L CA -0.620 54.291 54.840 0.119 0.000 0.807 3312 L CB 1.404 43.544 42.059 0.136 0.000 1.237 3312 L HN 0.527 nan 8.230 nan 0.000 0.442 3313 K N 1.285 121.753 120.400 0.113 0.000 2.156 3313 K HA 0.713 5.034 4.320 0.001 0.000 0.254 3313 K C -0.752 175.912 176.600 0.107 0.000 0.950 3313 K CA -0.596 55.766 56.287 0.125 0.000 0.849 3313 K CB 1.838 34.394 32.500 0.093 0.000 1.100 3313 K HN 0.710 nan 8.250 nan 0.000 0.434 3314 A N 2.253 125.160 122.820 0.146 0.000 2.363 3314 A HA 0.482 4.803 4.320 0.001 0.000 0.270 3314 A C 0.556 178.203 177.584 0.105 0.000 1.121 3314 A CA 0.041 52.144 52.037 0.111 0.000 0.800 3314 A CB 0.991 20.096 19.000 0.176 0.000 1.052 3314 A HN 0.902 nan 8.150 nan 0.000 0.493 3315 A N 2.664 125.545 122.820 0.102 0.000 2.132 3315 A HA 0.443 4.763 4.320 0.001 0.000 0.213 3315 A C 1.444 179.077 177.584 0.082 0.000 1.154 3315 A CA 0.851 52.937 52.037 0.081 0.000 0.753 3315 A CB -0.782 18.256 19.000 0.063 0.000 0.826 3315 A HN 1.444 nan 8.150 nan 0.000 0.469 3316 G N -0.761 108.107 108.800 0.113 0.000 2.771 3316 G HA2 0.405 4.365 3.960 0.001 0.000 0.242 3316 G HA3 0.405 4.365 3.960 0.001 0.000 0.242 3316 G C 0.436 175.382 174.900 0.077 0.000 1.233 3316 G CA 0.161 45.322 45.100 0.102 0.000 0.858 3316 G HN 0.991 nan 8.290 nan 0.000 0.591 3325 E N 5.211 125.484 120.200 0.120 0.000 2.179 3325 E HA 0.713 5.064 4.350 0.001 0.000 0.275 3325 E C -1.055 175.733 176.600 0.312 0.000 0.945 3325 E CA -0.686 55.847 56.400 0.222 0.000 0.792 3325 E CB 3.045 32.874 29.700 0.216 0.000 1.125 3325 E HN 0.247 nan 8.360 nan 0.000 0.397 3326 V N 2.996 123.030 119.914 0.200 0.000 2.686 3326 V HA 0.315 4.436 4.120 0.001 0.000 0.306 3326 V C -0.878 174.991 176.094 -0.375 0.000 1.065 3326 V CA -0.922 61.311 62.300 -0.112 0.000 0.894 3326 V CB 2.129 33.750 31.823 -0.337 0.000 1.004 3326 V HN 0.456 nan 8.190 nan 0.000 0.424 3327 L N 5.354 126.132 121.223 -0.742 0.000 2.305 3327 L HA 0.645 4.985 4.340 0.001 0.000 0.284 3327 L C -1.266 175.224 176.870 -0.634 0.000 1.013 3327 L CA -0.044 54.308 54.840 -0.812 0.000 0.819 3327 L CB 1.057 42.257 42.059 -1.431 0.000 1.227 3327 L HN 0.562 nan 8.230 nan 0.000 0.417 3328 Y N 5.502 125.665 120.300 -0.228 0.000 2.342 3328 Y HA 0.585 5.136 4.550 0.001 0.000 0.334 3328 Y C -0.006 175.799 175.900 -0.159 0.000 1.067 3328 Y CA -0.498 57.489 58.100 -0.189 0.000 1.128 3328 Y CB 1.468 39.852 38.460 -0.127 0.000 1.200 3328 Y HN 0.387 nan 8.280 nan 0.000 0.464 3329 I N 4.854 125.408 120.570 -0.026 0.000 2.437 3329 I HA 0.395 4.565 4.170 0.001 0.000 0.279 3329 I C -0.544 175.554 176.117 -0.032 0.000 1.028 3329 I CA -0.620 60.660 61.300 -0.033 0.000 1.142 3329 I CB 0.881 38.835 38.000 -0.076 0.000 1.266 3329 I HN 0.538 nan 8.210 nan 0.000 0.461 3330 R N 4.910 125.404 120.500 -0.010 0.000 2.500 3330 R HA 0.386 4.727 4.340 0.001 0.000 0.277 3330 R C 0.168 176.452 176.300 -0.026 0.000 1.026 3330 R CA -0.752 55.332 56.100 -0.027 0.000 1.058 3330 R CB 0.433 30.715 30.300 -0.031 0.000 1.078 3330 R HN 0.530 nan 8.270 nan 0.000 0.509 3331 N N -1.187 117.491 118.700 -0.036 0.000 2.705 3331 N HA -0.185 4.556 4.740 0.001 0.000 0.255 3331 N C -0.032 175.456 175.510 -0.035 0.000 1.008 3331 N CA 1.120 54.150 53.050 -0.034 0.000 0.742 3331 N CB -1.830 36.645 38.487 -0.021 0.000 0.906 3331 N HN 0.648 nan 8.380 nan 0.000 0.541 3332 V N -0.265 119.618 119.914 -0.052 0.000 2.814 3332 V HA 0.250 4.370 4.120 0.001 0.000 0.307 3332 V C 1.321 177.366 176.094 -0.082 0.000 1.089 3332 V CA 1.233 63.500 62.300 -0.056 0.000 1.212 3332 V CB 0.192 31.965 31.823 -0.082 0.000 0.912 3332 V HN 0.561 nan 8.190 nan 0.000 0.497 3333 T N 0.498 115.018 114.554 -0.056 0.000 2.858 3333 T HA 0.613 4.963 4.350 0.001 0.000 0.285 3333 T C 0.592 175.244 174.700 -0.079 0.000 1.052 3333 T CA -0.081 61.979 62.100 -0.066 0.000 1.009 3333 T CB 0.999 69.889 68.868 0.036 0.000 1.241 3333 T HN 0.358 nan 8.240 nan 0.000 0.542 3334 F N 1.023 121.007 119.950 0.056 0.000 2.293 3334 F HA 0.128 4.656 4.527 0.001 0.000 0.300 3334 F C 3.077 178.923 175.800 0.076 0.000 1.086 3334 F CA 1.727 59.766 58.000 0.065 0.000 1.375 3334 F CB -0.900 38.131 39.000 0.052 0.000 1.045 3334 F HN 0.890 nan 8.300 nan 0.000 0.516 3335 E N -0.061 120.272 120.200 0.223 0.000 2.204 3335 E HA -0.182 4.169 4.350 0.001 0.000 0.194 3335 E C 1.679 178.364 176.600 0.142 0.000 0.989 3335 E CA 1.615 58.109 56.400 0.157 0.000 0.824 3335 E CB -0.811 28.958 29.700 0.114 0.000 0.756 3335 E HN 0.371 nan 8.360 nan 0.000 0.477 3336 D N 0.051 120.539 120.400 0.146 0.000 2.224 3336 D HA 0.105 4.746 4.640 0.001 0.000 0.205 3336 D C 1.213 177.679 176.300 0.276 0.000 0.965 3336 D CA 0.875 54.995 54.000 0.200 0.000 0.852 3336 D CB -0.376 40.523 40.800 0.165 0.000 0.947 3336 D HN 0.543 nan 8.370 nan 0.000 0.494 3337 A N 0.351 123.309 122.820 0.230 0.000 2.555 3337 A HA 0.434 4.755 4.320 0.001 0.000 0.233 3337 A C 1.043 178.779 177.584 0.255 0.000 1.060 3337 A CA 1.013 53.215 52.037 0.274 0.000 0.759 3337 A CB 0.133 19.296 19.000 0.271 0.000 0.995 3337 A HN 0.352 nan 8.150 nan 0.000 0.506 3338 G N 0.088 109.068 108.800 0.300 0.000 2.346 3338 G HA2 0.304 4.265 3.960 0.001 0.000 0.294 3338 G HA3 0.304 4.265 3.960 0.001 0.000 0.294 3338 G C -0.794 173.957 174.900 -0.247 0.000 1.294 3338 G CA -0.163 44.999 45.100 0.104 0.000 0.962 3338 G HN 1.072 nan 8.290 nan 0.000 0.508 3339 E N -0.464 119.307 120.200 -0.714 0.000 2.227 3339 E HA 0.623 4.974 4.350 0.001 0.000 0.282 3339 E C -1.266 174.934 176.600 -0.667 0.000 1.015 3339 E CA -0.654 55.069 56.400 -1.129 0.000 0.823 3339 E CB 0.771 29.419 29.700 -1.753 0.000 1.081 3339 E HN 0.399 nan 8.360 nan 0.000 0.396 3340 Y N 1.808 121.794 120.300 -0.523 0.000 2.393 3340 Y HA 0.348 4.898 4.550 0.001 0.000 0.341 3340 Y C -0.052 175.745 175.900 -0.171 0.000 0.988 3340 Y CA -0.663 57.233 58.100 -0.339 0.000 1.078 3340 Y CB 2.476 40.486 38.460 -0.750 0.000 1.203 3340 Y HN 0.352 nan 8.280 nan 0.000 0.453 3341 T N 2.206 116.848 114.554 0.146 0.000 2.841 3341 T HA 0.294 4.644 4.350 0.001 0.000 0.283 3341 T C -1.266 173.479 174.700 0.074 0.000 1.000 3341 T CA -0.545 61.640 62.100 0.141 0.000 0.977 3341 T CB 1.131 70.085 68.868 0.142 0.000 0.979 3341 T HN 0.755 nan 8.240 nan 0.000 0.446 3342 C N 5.765 125.024 119.300 -0.068 0.000 2.251 3342 C HA 0.673 5.134 4.460 0.001 0.000 0.323 3342 C C -0.131 174.726 174.990 -0.221 0.000 1.241 3342 C CA -0.782 57.957 59.018 -0.464 0.000 1.601 3342 C CB -1.624 25.701 27.740 -0.692 0.000 2.251 3342 C HN 0.871 nan 8.230 nan 0.000 0.488 3343 L N 6.530 127.612 121.223 -0.235 0.000 2.287 3343 L HA 0.720 5.060 4.340 0.001 0.000 0.287 3343 L C 0.087 176.856 176.870 -0.168 0.000 1.022 3343 L CA 0.003 54.781 54.840 -0.104 0.000 0.814 3343 L CB 1.306 43.294 42.059 -0.117 0.000 1.217 3343 L HN 0.876 nan 8.230 nan 0.000 0.420 3344 A N 3.507 126.263 122.820 -0.106 0.000 2.365 3344 A HA 0.896 5.217 4.320 0.001 0.000 0.318 3344 A C -0.394 177.158 177.584 -0.053 0.000 1.091 3344 A CA -0.275 51.687 52.037 -0.126 0.000 0.763 3344 A CB 1.802 20.707 19.000 -0.159 0.000 1.248 3344 A HN 0.793 nan 8.150 nan 0.000 0.442 3345 G N 1.096 109.875 108.800 -0.037 0.000 2.706 3345 G HA2 0.578 4.539 3.960 0.001 0.000 0.297 3345 G HA3 0.578 4.539 3.960 0.001 0.000 0.297 3345 G C -1.129 173.770 174.900 -0.003 0.000 1.403 3345 G CA -0.581 44.517 45.100 -0.004 0.000 0.954 3345 G HN 1.116 nan 8.290 nan 0.000 0.500 3346 N N -1.895 116.799 118.700 -0.011 0.000 3.283 3346 N HA 0.407 5.147 4.740 0.001 0.000 0.338 3346 N C 1.178 176.680 175.510 -0.014 0.000 1.517 3346 N CA -0.059 52.979 53.050 -0.019 0.000 0.733 3346 N CB 0.655 39.115 38.487 -0.044 0.000 1.797 3346 N HN 0.434 nan 8.380 nan 0.000 0.637 3347 S N -1.319 114.368 115.700 -0.021 0.000 2.595 3347 S HA 0.022 4.493 4.470 0.001 0.000 0.235 3347 S C 1.126 175.717 174.600 -0.014 0.000 0.974 3347 S CA 0.509 58.698 58.200 -0.019 0.000 0.942 3347 S CB -0.773 62.413 63.200 -0.024 0.000 0.766 3347 S HN 0.490 nan 8.310 nan 0.000 0.536 3348 I N 0.729 121.292 120.570 -0.011 0.000 2.899 3348 I HA 0.454 4.625 4.170 0.001 0.000 0.257 3348 I C 1.492 177.616 176.117 0.012 0.000 1.115 3348 I CA 0.952 62.251 61.300 -0.001 0.000 1.451 3348 I CB -0.070 37.930 38.000 0.001 0.000 1.251 3348 I HN 0.488 nan 8.210 nan 0.000 0.456 3349 G N 0.323 109.132 108.800 0.014 0.000 2.570 3349 G HA2 0.614 4.574 3.960 0.001 0.000 0.310 3349 G HA3 0.614 4.574 3.960 0.001 0.000 0.310 3349 G C -1.619 173.295 174.900 0.023 0.000 1.266 3349 G CA -0.296 44.818 45.100 0.023 0.000 0.825 3349 G HN 0.153 nan 8.290 nan 0.000 0.483 3350 I N -2.790 117.803 120.570 0.039 0.000 3.042 3350 I HA 0.919 5.089 4.170 0.001 0.000 0.310 3350 I C -0.771 175.380 176.117 0.056 0.000 1.117 3350 I CA -1.040 60.292 61.300 0.054 0.000 1.003 3350 I CB 2.322 40.376 38.000 0.091 0.000 1.228 3350 I HN 0.482 nan 8.210 nan 0.000 0.443 3351 S N 2.217 117.948 115.700 0.053 0.000 2.537 3351 S HA 0.817 5.287 4.470 0.001 0.000 0.271 3351 S C -1.164 173.444 174.600 0.014 0.000 1.148 3351 S CA -0.637 57.531 58.200 -0.052 0.000 0.868 3351 S CB 1.889 65.015 63.200 -0.122 0.000 1.115 3351 S HN 0.799 nan 8.310 nan 0.000 0.461 3352 F N -0.943 118.981 119.950 -0.044 0.000 2.665 3352 F HA 0.674 5.201 4.527 0.001 0.000 0.308 3352 F C -1.077 174.803 175.800 0.134 0.000 1.112 3352 F CA -0.807 57.168 58.000 -0.043 0.000 0.972 3352 F CB 0.939 39.922 39.000 -0.028 0.000 1.295 3352 F HN 0.637 nan 8.300 nan 0.000 0.440 3353 H N 0.531 119.657 119.070 0.093 0.000 2.622 3353 H HA 0.767 5.323 4.556 0.001 0.000 0.363 3353 H C -1.080 174.329 175.328 0.135 0.000 1.151 3353 H CA -1.286 54.798 56.048 0.061 0.000 1.184 3353 H CB 2.405 32.177 29.762 0.016 0.000 1.643 3353 H HN 0.770 nan 8.280 nan 0.000 0.531 3354 S N 0.884 116.715 115.700 0.219 0.000 2.568 3354 S HA 0.765 5.235 4.470 0.001 0.000 0.293 3354 S C -0.926 173.712 174.600 0.064 0.000 1.089 3354 S CA -0.727 57.534 58.200 0.102 0.000 0.945 3354 S CB 2.075 65.288 63.200 0.022 0.000 1.077 3354 S HN 0.754 nan 8.310 nan 0.000 0.485 3355 A N 1.522 124.327 122.820 -0.025 0.000 2.515 3355 A HA 0.792 5.112 4.320 0.001 0.000 0.296 3355 A C -1.986 175.600 177.584 0.004 0.000 1.094 3355 A CA -0.643 51.441 52.037 0.078 0.000 0.718 3355 A CB 1.193 20.280 19.000 0.145 0.000 1.307 3355 A HN 0.753 nan 8.150 nan 0.000 0.408 3356 W N 1.323 122.714 121.300 0.152 0.000 2.529 3356 W HA 0.532 5.192 4.660 0.001 0.000 0.321 3356 W C -1.362 175.320 176.519 0.273 0.000 1.047 3356 W CA -0.549 56.904 57.345 0.180 0.000 1.216 3356 W CB 1.924 31.448 29.460 0.107 0.000 1.357 3356 W HN 0.591 nan 8.180 nan 0.000 0.489 3357 L N 4.454 125.990 121.223 0.522 0.000 2.265 3357 L HA 0.438 4.778 4.340 0.001 0.000 0.289 3357 L C -0.053 177.030 176.870 0.355 0.000 1.033 3357 L CA 0.337 55.437 54.840 0.433 0.000 0.814 3357 L CB 1.223 43.551 42.059 0.449 0.000 1.203 3357 L HN 0.153 nan 8.230 nan 0.000 0.423 3358 T N 4.709 119.407 114.554 0.240 0.000 2.767 3358 T HA 0.577 4.928 4.350 0.001 0.000 0.284 3358 T C -0.478 174.282 174.700 0.099 0.000 0.973 3358 T CA -0.365 61.845 62.100 0.184 0.000 0.996 3358 T CB 1.322 70.272 68.868 0.137 0.000 0.927 3358 T HN 0.343 nan 8.240 nan 0.000 0.456 3359 V N 5.330 125.296 119.914 0.088 0.000 2.459 3359 V HA 0.549 4.670 4.120 0.001 0.000 0.295 3359 V C -0.098 175.987 176.094 -0.016 0.000 1.029 3359 V CA -0.718 61.539 62.300 -0.072 0.000 0.874 3359 V CB 1.281 32.945 31.823 -0.266 0.000 0.985 3359 V HN 0.721 nan 8.190 nan 0.000 0.438 3360 L N 0.000 121.185 121.223 -0.063 0.000 2.949 3360 L HA 0.000 4.341 4.340 0.001 0.000 0.249 3360 L CA 0.000 54.881 54.840 0.068 0.000 0.813 3360 L CB 0.000 42.090 42.059 0.052 0.000 0.961 3360 L HN 0.000 nan 8.230 nan 0.000 0.502