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 2vyf_1_A DATA FIRST_RESID 8 DATA SEQUENCE RIPPQSIEAE QAVLGAVFLD PTALTLASER LIPEDFYRAA HQKIFHAMLR DATA SEQUENCE VADKGEPVDL VTVTAELAAL EQLEEVGGVS YLSELADSVP TAANVEYYAR DATA SEQUENCE IVEEKSLLRR LIRTATSIAQ DGYTREDEID VLLDEAERKI MEVSQRKHSG DATA SEQUENCE AFKNIKDVLV QTYDNIEMLH NRNGDITGIP TGFTELDRMT SGFQRSDLII DATA SEQUENCE VAARPSVGKT AFALNIAQNV ATKTNENVAI FSLEMSAQQL VMRMLCAEGN DATA SEQUENCE IXXXXXXTGK LTPEDWGKLT MAMGSLSNAG IYIDDTPSIR VSDIRAKCRR DATA SEQUENCE LKQESGLGMV VIDYLQLIQG SGRNRENRQQ EVSEISRSLK ALARELEVPV DATA SEQUENCE IALSQLSRXX XXXXXXXXXX XXXXESGSIE QDADIVAFLY RDDXXXXXXX DATA SEQUENCE XXNIIEIIIA KQRNGPVGTV QLAFIKEYN 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.291 176.300 -0.016 0.000 0.893 8 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 8 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 9 I N 4.046 124.600 120.570 -0.028 0.000 2.363 9 I HA 0.275 4.445 4.170 0.000 0.000 0.292 9 I C -1.549 174.522 176.117 -0.076 0.000 1.075 9 I CA -1.751 59.523 61.300 -0.044 0.000 1.333 9 I CB 0.785 38.752 38.000 -0.054 0.000 1.415 9 I HN 0.491 nan 8.210 nan 0.000 0.502 10 P HA 0.041 nan 4.420 nan 0.000 0.263 10 P C -2.549 174.628 177.300 -0.204 0.000 1.175 10 P CA -0.786 62.259 63.100 -0.092 0.000 0.761 10 P CB -0.500 31.200 31.700 -0.000 0.000 0.794 11 P HA 0.025 nan 4.420 nan 0.000 0.259 11 P C -0.120 177.055 177.300 -0.208 0.000 1.211 11 P CA 0.675 63.686 63.100 -0.148 0.000 0.810 11 P CB -0.015 31.635 31.700 -0.084 0.000 0.815 12 Q N 1.101 120.745 119.800 -0.261 0.000 2.685 12 Q HA 0.687 5.027 4.340 0.000 0.000 0.301 12 Q C -1.488 174.401 176.000 -0.186 0.000 0.924 12 Q CA -1.062 54.575 55.803 -0.277 0.000 0.755 12 Q CB 1.163 29.539 28.738 -0.603 0.000 1.470 12 Q HN 0.074 nan 8.270 nan 0.000 0.434 13 S N 0.474 116.098 115.700 -0.126 0.000 2.461 13 S HA 0.276 4.746 4.470 0.000 0.000 0.216 13 S C 0.562 175.148 174.600 -0.024 0.000 1.201 13 S CA -0.606 57.557 58.200 -0.063 0.000 1.171 13 S CB -0.078 63.106 63.200 -0.025 0.000 1.169 13 S HN 0.699 nan 8.310 nan 0.000 0.456 14 I N 1.819 122.375 120.570 -0.023 0.000 2.335 14 I HA -0.096 4.074 4.170 0.000 0.000 0.251 14 I C 2.443 178.630 176.117 0.116 0.000 1.129 14 I CA 1.221 62.535 61.300 0.024 0.000 1.402 14 I CB -0.429 37.581 38.000 0.016 0.000 1.069 14 I HN 0.561 nan 8.210 nan 0.000 0.424 15 E N 3.108 123.354 120.200 0.076 0.000 2.051 15 E HA -0.231 4.119 4.350 0.000 0.000 0.192 15 E C 2.252 178.902 176.600 0.083 0.000 0.991 15 E CA 1.662 58.110 56.400 0.079 0.000 0.799 15 E CB -0.713 29.017 29.700 0.049 0.000 0.748 15 E HN 0.586 nan 8.360 nan 0.000 0.449 16 A N 1.897 124.768 122.820 0.085 0.000 1.902 16 A HA -0.224 4.096 4.320 0.000 0.000 0.217 16 A C 2.141 179.788 177.584 0.106 0.000 1.181 16 A CA 1.697 53.801 52.037 0.112 0.000 0.623 16 A CB -0.555 18.510 19.000 0.107 0.000 0.818 16 A HN 0.340 nan 8.150 nan 0.000 0.443 17 E N -0.279 119.998 120.200 0.130 0.000 2.049 17 E HA -0.277 4.073 4.350 0.000 0.000 0.198 17 E C 2.284 179.083 176.600 0.331 0.000 1.007 17 E CA 1.606 58.158 56.400 0.253 0.000 0.809 17 E CB -0.298 29.643 29.700 0.402 0.000 0.749 17 E HN 0.733 nan 8.360 nan 0.000 0.450 18 Q N 0.220 120.205 119.800 0.309 0.000 2.152 18 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 18 Q C 2.222 178.219 176.000 -0.006 0.000 0.985 18 Q CA 1.344 57.233 55.803 0.142 0.000 0.863 18 Q CB -0.249 28.570 28.738 0.134 0.000 0.904 18 Q HN 0.263 nan 8.270 nan 0.000 0.422 19 A N 0.550 123.338 122.820 -0.054 0.000 1.835 19 A HA -0.175 4.145 4.320 0.000 0.000 0.215 19 A C 2.275 179.731 177.584 -0.213 0.000 1.199 19 A CA 1.691 53.564 52.037 -0.273 0.000 0.615 19 A CB -1.179 17.496 19.000 -0.541 0.000 0.838 19 A HN 0.303 nan 8.150 nan 0.000 0.444 20 V N -0.490 119.403 119.914 -0.035 0.000 2.295 20 V HA -0.197 3.923 4.120 0.000 0.000 0.246 20 V C 2.306 178.466 176.094 0.111 0.000 1.049 20 V CA 2.476 64.834 62.300 0.097 0.000 1.024 20 V CB -0.582 31.355 31.823 0.190 0.000 0.648 20 V HN 0.457 nan 8.190 nan 0.000 0.447 21 L N 1.540 122.851 121.223 0.147 0.000 1.971 21 L HA -0.060 4.280 4.340 0.000 0.000 0.215 21 L C 2.518 179.234 176.870 -0.257 0.000 1.072 21 L CA 2.696 57.554 54.840 0.029 0.000 0.758 21 L CB -1.597 40.447 42.059 -0.025 0.000 0.889 21 L HN 0.414 nan 8.230 nan 0.000 0.433 22 G N -2.031 106.611 108.800 -0.263 0.000 2.471 22 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 22 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 22 G C 1.537 176.328 174.900 -0.181 0.000 1.125 22 G CA 0.637 45.530 45.100 -0.345 0.000 0.775 22 G HN 0.608 nan 8.290 nan 0.000 0.548 23 A N 0.049 122.806 122.820 -0.105 0.000 2.067 23 A HA 0.145 4.465 4.320 0.000 0.000 0.219 23 A C 2.466 180.069 177.584 0.031 0.000 1.158 23 A CA 1.412 53.436 52.037 -0.021 0.000 0.661 23 A CB -0.403 18.598 19.000 0.002 0.000 0.801 23 A HN 0.316 nan 8.150 nan 0.000 0.452 24 V N -0.877 119.037 119.914 0.001 0.000 2.307 24 V HA -0.162 3.958 4.120 0.000 0.000 0.245 24 V C 2.209 178.421 176.094 0.197 0.000 1.045 24 V CA 1.923 64.262 62.300 0.065 0.000 1.024 24 V CB -0.726 31.107 31.823 0.017 0.000 0.651 24 V HN 0.539 nan 8.190 nan 0.000 0.449 25 F N -0.235 119.717 119.950 0.004 0.000 2.095 25 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 25 F C 2.306 178.105 175.800 -0.001 0.000 1.104 25 F CA 1.094 59.091 58.000 -0.005 0.000 1.232 25 F CB -1.318 37.679 39.000 -0.006 0.000 0.987 25 F HN 0.122 nan 8.300 nan 0.000 0.475 26 L N -0.675 120.675 121.223 0.212 0.000 2.079 26 L HA -0.129 4.211 4.340 0.000 0.000 0.210 26 L C 0.147 177.071 176.870 0.089 0.000 1.081 26 L CA 1.657 56.567 54.840 0.117 0.000 0.752 26 L CB -1.149 40.958 42.059 0.081 0.000 0.896 26 L HN 0.165 nan 8.230 nan 0.000 0.433 27 D N -3.020 117.436 120.400 0.093 0.000 2.837 27 D HA 0.261 4.901 4.640 0.000 0.000 0.220 27 D C -2.204 174.138 176.300 0.071 0.000 1.236 27 D CA -1.293 52.749 54.000 0.070 0.000 0.838 27 D CB 2.198 43.035 40.800 0.063 0.000 1.647 27 D HN -0.284 nan 8.370 nan 0.000 0.486 28 P HA 0.054 nan 4.420 nan 0.000 0.224 28 P C 1.143 178.468 177.300 0.041 0.000 1.157 28 P CA 0.571 63.697 63.100 0.044 0.000 0.799 28 P CB 0.315 32.031 31.700 0.027 0.000 0.809 29 T N -0.112 114.467 114.554 0.041 0.000 2.760 29 T HA -0.232 4.118 4.350 0.000 0.000 0.269 29 T C 1.817 176.548 174.700 0.052 0.000 1.047 29 T CA 1.762 63.886 62.100 0.041 0.000 1.139 29 T CB -0.845 68.047 68.868 0.041 0.000 0.855 29 T HN 0.069 nan 8.240 nan 0.000 0.471 30 A N 1.392 124.251 122.820 0.065 0.000 1.859 30 A HA -0.099 4.221 4.320 0.000 0.000 0.217 30 A C 2.180 179.820 177.584 0.093 0.000 1.198 30 A CA 1.617 53.706 52.037 0.085 0.000 0.629 30 A CB -1.006 18.048 19.000 0.091 0.000 0.830 30 A HN 0.436 nan 8.150 nan 0.000 0.446 31 L N -0.018 121.247 121.223 0.070 0.000 2.263 31 L HA -0.132 4.208 4.340 0.000 0.000 0.216 31 L C 2.365 179.272 176.870 0.061 0.000 1.111 31 L CA 2.531 57.402 54.840 0.051 0.000 0.773 31 L CB -0.890 41.150 42.059 -0.032 0.000 0.906 31 L HN 0.442 nan 8.230 nan 0.000 0.439 32 T N -0.807 113.777 114.554 0.051 0.000 2.698 32 T HA -0.092 4.258 4.350 0.000 0.000 0.260 32 T C 1.845 176.577 174.700 0.054 0.000 1.044 32 T CA 1.212 63.337 62.100 0.042 0.000 1.149 32 T CB -0.175 68.711 68.868 0.029 0.000 0.864 32 T HN 0.128 nan 8.240 nan 0.000 0.419 33 L N 1.162 122.417 121.223 0.054 0.000 2.046 33 L HA -0.052 4.288 4.340 0.000 0.000 0.208 33 L C 2.958 179.870 176.870 0.071 0.000 1.077 33 L CA 1.826 56.690 54.840 0.041 0.000 0.747 33 L CB -1.730 40.347 42.059 0.031 0.000 0.896 33 L HN 0.261 nan 8.230 nan 0.000 0.432 34 A N -0.933 121.972 122.820 0.143 0.000 1.858 34 A HA -0.232 4.088 4.320 0.000 0.000 0.216 34 A C 2.614 180.371 177.584 0.288 0.000 1.190 34 A CA 2.067 54.244 52.037 0.234 0.000 0.617 34 A CB -0.847 18.395 19.000 0.403 0.000 0.827 34 A HN 0.396 nan 8.150 nan 0.000 0.443 35 S N -0.782 115.119 115.700 0.335 0.000 2.442 35 S HA -0.185 4.285 4.470 0.000 0.000 0.236 35 S C 1.924 176.601 174.600 0.128 0.000 1.007 35 S CA 1.500 59.896 58.200 0.326 0.000 0.965 35 S CB -0.383 62.945 63.200 0.213 0.000 0.773 35 S HN 0.658 nan 8.310 nan 0.000 0.504 36 E N 0.218 120.442 120.200 0.040 0.000 2.038 36 E HA -0.209 4.141 4.350 0.000 0.000 0.195 36 E C 2.263 178.743 176.600 -0.199 0.000 1.000 36 E CA 1.226 57.568 56.400 -0.097 0.000 0.803 36 E CB -0.032 29.622 29.700 -0.078 0.000 0.750 36 E HN 0.441 nan 8.360 nan 0.000 0.448 37 R N -0.665 119.792 120.500 -0.071 0.000 2.112 37 R HA 0.233 4.573 4.340 0.000 0.000 0.216 37 R C 0.523 176.841 176.300 0.030 0.000 1.080 37 R CA 0.191 56.271 56.100 -0.035 0.000 0.996 37 R CB 0.286 30.566 30.300 -0.034 0.000 0.902 37 R HN 0.101 nan 8.270 nan 0.000 0.449 38 L N 0.342 121.582 121.223 0.029 0.000 2.352 38 L HA 0.426 4.766 4.340 0.000 0.000 0.269 38 L C -0.842 176.088 176.870 0.101 0.000 1.034 38 L CA -0.933 53.895 54.840 -0.019 0.000 0.806 38 L CB 1.571 43.489 42.059 -0.234 0.000 1.244 38 L HN -0.049 nan 8.230 nan 0.000 0.447 39 I N 2.608 123.225 120.570 0.079 0.000 2.512 39 I HA 0.327 4.497 4.170 0.000 0.000 0.287 39 I C -1.613 174.626 176.117 0.203 0.000 1.069 39 I CA -1.585 59.838 61.300 0.205 0.000 1.056 39 I CB 1.871 39.968 38.000 0.163 0.000 1.229 39 I HN 0.326 nan 8.210 nan 0.000 0.429 40 P HA -0.362 nan 4.420 nan 0.000 0.223 40 P C 1.247 178.691 177.300 0.240 0.000 0.913 40 P CA 1.869 65.177 63.100 0.347 0.000 1.058 40 P CB 0.172 32.084 31.700 0.354 0.000 0.714 41 E N -0.618 119.669 120.200 0.145 0.000 2.396 41 E HA -0.216 4.134 4.350 0.000 0.000 0.200 41 E C 1.391 178.063 176.600 0.120 0.000 1.023 41 E CA 0.726 57.184 56.400 0.097 0.000 0.857 41 E CB -0.586 29.132 29.700 0.031 0.000 0.775 41 E HN 0.097 nan 8.360 nan 0.000 0.525 42 D N -0.578 119.907 120.400 0.140 0.000 2.371 42 D HA -0.034 4.606 4.640 0.000 0.000 0.234 42 D C -0.750 175.541 176.300 -0.014 0.000 1.049 42 D CA 0.195 54.220 54.000 0.042 0.000 0.907 42 D CB -0.137 40.649 40.800 -0.022 0.000 0.891 42 D HN 0.047 nan 8.370 nan 0.000 0.531 43 F N -0.303 119.615 119.950 -0.053 0.000 2.399 43 F HA 0.185 4.712 4.527 0.000 0.000 0.334 43 F C 1.084 176.896 175.800 0.020 0.000 1.097 43 F CA -0.920 57.072 58.000 -0.014 0.000 1.076 43 F CB 1.000 40.006 39.000 0.011 0.000 1.162 43 F HN -0.164 nan 8.300 nan 0.000 0.495 44 Y N 2.565 122.887 120.300 0.036 0.000 2.114 44 Y HA 0.049 4.600 4.550 0.000 0.000 0.284 44 Y C 1.463 177.354 175.900 -0.016 0.000 1.119 44 Y CA 0.914 59.006 58.100 -0.012 0.000 1.108 44 Y CB -0.049 38.375 38.460 -0.060 0.000 0.995 44 Y HN 0.457 nan 8.280 nan 0.000 0.491 45 R N 1.021 121.521 120.500 0.000 0.000 2.480 45 R HA 0.089 4.429 4.340 0.000 0.000 0.303 45 R C 1.233 177.489 176.300 -0.074 0.000 0.985 45 R CA 0.457 56.469 56.100 -0.147 0.000 1.051 45 R CB 0.683 30.760 30.300 -0.371 0.000 0.935 45 R HN 0.551 nan 8.270 nan 0.000 0.410 46 A N 5.198 127.947 122.820 -0.118 0.000 1.869 46 A HA -0.299 4.021 4.320 0.000 0.000 0.218 46 A C 2.212 179.790 177.584 -0.009 0.000 1.203 46 A CA 2.123 54.120 52.037 -0.066 0.000 0.638 46 A CB -1.154 17.796 19.000 -0.084 0.000 0.831 46 A HN 0.979 nan 8.150 nan 0.000 0.450 47 A N -0.708 122.106 122.820 -0.010 0.000 1.881 47 A HA -0.339 3.981 4.320 0.000 0.000 0.219 47 A C 1.959 179.551 177.584 0.013 0.000 1.215 47 A CA 2.110 54.127 52.037 -0.034 0.000 0.648 47 A CB -1.554 17.378 19.000 -0.114 0.000 0.832 47 A HN 0.790 nan 8.150 nan 0.000 0.455 48 H N 0.042 119.049 119.070 -0.105 0.000 2.357 48 H HA -0.236 4.320 4.556 -0.000 0.000 0.296 48 H C 2.471 177.615 175.328 -0.307 0.000 1.108 48 H CA 1.752 57.724 56.048 -0.127 0.000 1.273 48 H CB -0.137 29.699 29.762 0.125 0.000 1.367 48 H HN 0.893 nan 8.280 nan 0.000 0.498 49 Q N 1.550 121.342 119.800 -0.014 0.000 2.124 49 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 49 Q C 1.791 177.787 176.000 -0.008 0.000 0.977 49 Q CA 1.222 56.990 55.803 -0.058 0.000 0.850 49 Q CB -0.182 28.593 28.738 0.061 0.000 0.901 49 Q HN 0.404 nan 8.270 nan 0.000 0.429 50 K N 1.004 121.403 120.400 -0.001 0.000 2.001 50 K HA -0.029 4.291 4.320 0.000 0.000 0.208 50 K C 2.081 178.685 176.600 0.006 0.000 1.048 50 K CA 1.461 57.769 56.287 0.035 0.000 0.932 50 K CB -0.164 32.338 32.500 0.005 0.000 0.715 50 K HN 0.157 nan 8.250 nan 0.000 0.437 51 I N 0.384 120.915 120.570 -0.065 0.000 2.530 51 I HA -0.254 3.916 4.170 0.000 0.000 0.257 51 I C 1.994 178.050 176.117 -0.102 0.000 1.179 51 I CA 1.056 62.304 61.300 -0.086 0.000 1.440 51 I CB -0.086 37.831 38.000 -0.139 0.000 1.087 51 I HN 0.116 nan 8.210 nan 0.000 0.440 52 F N 0.268 120.036 119.950 -0.303 0.000 2.317 52 F HA -0.116 4.411 4.527 -0.000 0.000 0.290 52 F C 2.588 178.327 175.800 -0.102 0.000 1.075 52 F CA 1.183 58.997 58.000 -0.310 0.000 1.380 52 F CB -0.196 38.394 39.000 -0.684 0.000 1.093 52 F HN 0.022 nan 8.300 nan 0.000 0.524 53 H N 0.436 119.516 119.070 0.017 0.000 2.321 53 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 53 H C 2.153 177.437 175.328 -0.074 0.000 1.087 53 H CA 1.876 57.926 56.048 0.003 0.000 1.319 53 H CB -0.595 29.185 29.762 0.031 0.000 1.379 53 H HN 0.225 nan 8.280 nan 0.000 0.501 54 A N 1.394 124.104 122.820 -0.183 0.000 1.908 54 A HA -0.213 4.107 4.320 0.000 0.000 0.218 54 A C 2.549 180.005 177.584 -0.215 0.000 1.181 54 A CA 2.393 54.295 52.037 -0.225 0.000 0.627 54 A CB -0.919 18.023 19.000 -0.096 0.000 0.818 54 A HN 0.737 nan 8.150 nan 0.000 0.445 55 M N -1.424 118.053 119.600 -0.204 0.000 2.476 55 M HA 0.123 4.603 4.480 0.000 0.000 0.262 55 M C 1.664 177.811 176.300 -0.255 0.000 1.079 55 M CA 1.297 56.482 55.300 -0.192 0.000 1.104 55 M CB -0.504 31.997 32.600 -0.164 0.000 1.409 55 M HN 0.244 nan 8.290 nan 0.000 0.467 56 L N 0.373 121.399 121.223 -0.328 0.000 2.095 56 L HA -0.014 4.326 4.340 0.000 0.000 0.204 56 L C 2.912 179.667 176.870 -0.191 0.000 1.080 56 L CA 1.174 55.856 54.840 -0.264 0.000 0.759 56 L CB -0.524 41.414 42.059 -0.201 0.000 0.914 56 L HN 0.355 nan 8.230 nan 0.000 0.439 57 R N -0.406 119.934 120.500 -0.267 0.000 2.148 57 R HA -0.097 4.243 4.340 0.000 0.000 0.223 57 R C 2.084 178.298 176.300 -0.142 0.000 1.088 57 R CA 0.804 56.775 56.100 -0.214 0.000 0.985 57 R CB 0.005 30.107 30.300 -0.331 0.000 0.880 57 R HN 0.126 nan 8.270 nan 0.000 0.451 58 V N -0.066 119.760 119.914 -0.145 0.000 2.951 58 V HA 0.098 4.218 4.120 0.000 0.000 0.255 58 V C 1.579 177.625 176.094 -0.081 0.000 1.088 58 V CA 1.469 63.708 62.300 -0.100 0.000 1.109 58 V CB 0.514 32.280 31.823 -0.094 0.000 0.724 58 V HN 0.494 nan 8.190 nan 0.000 0.471 59 A N -1.369 121.396 122.820 -0.091 0.000 2.238 59 A HA 0.004 4.324 4.320 0.000 0.000 0.210 59 A C 1.923 179.474 177.584 -0.056 0.000 1.179 59 A CA 0.837 52.832 52.037 -0.069 0.000 0.827 59 A CB -0.227 18.724 19.000 -0.081 0.000 0.856 59 A HN 0.546 nan 8.150 nan 0.000 0.488 60 D N 0.480 120.843 120.400 -0.062 0.000 2.149 60 D HA -0.078 4.562 4.640 0.000 0.000 0.206 60 D C 1.487 177.769 176.300 -0.031 0.000 0.967 60 D CA 0.933 54.908 54.000 -0.042 0.000 0.848 60 D CB -0.007 40.767 40.800 -0.044 0.000 0.998 60 D HN 0.389 nan 8.370 nan 0.000 0.474 61 K N -0.389 119.988 120.400 -0.038 0.000 2.360 61 K HA -0.027 4.293 4.320 0.000 0.000 0.201 61 K C 1.466 178.052 176.600 -0.024 0.000 1.046 61 K CA 0.855 57.124 56.287 -0.029 0.000 0.945 61 K CB 0.234 32.713 32.500 -0.034 0.000 0.750 61 K HN 0.327 nan 8.250 nan 0.000 0.464 62 G N 1.640 110.425 108.800 -0.026 0.000 2.491 62 G HA2 -0.259 3.701 3.960 0.000 0.000 0.203 62 G HA3 -0.259 3.701 3.960 0.000 0.000 0.203 62 G C -0.369 174.518 174.900 -0.023 0.000 1.052 62 G CA -0.100 44.988 45.100 -0.020 0.000 0.675 62 G HN 0.467 nan 8.290 nan 0.000 0.504 63 E N 2.507 122.691 120.200 -0.027 0.000 2.417 63 E HA 0.432 4.782 4.350 0.000 0.000 0.261 63 E C -2.423 174.158 176.600 -0.032 0.000 1.000 63 E CA -1.308 55.075 56.400 -0.029 0.000 0.919 63 E CB 0.473 30.153 29.700 -0.033 0.000 0.955 63 E HN 0.257 nan 8.360 nan 0.000 0.455 64 P HA -0.093 nan 4.420 nan 0.000 0.269 64 P C -0.615 176.664 177.300 -0.034 0.000 1.211 64 P CA -0.246 62.839 63.100 -0.026 0.000 0.781 64 P CB 0.456 32.143 31.700 -0.021 0.000 0.877 65 V N -1.130 118.769 119.914 -0.026 0.000 2.353 65 V HA 0.456 4.576 4.120 0.000 0.000 0.264 65 V C -0.279 175.791 176.094 -0.041 0.000 1.049 65 V CA -0.226 62.058 62.300 -0.025 0.000 0.896 65 V CB 0.346 32.174 31.823 0.008 0.000 1.025 65 V HN 0.320 nan 8.190 nan 0.000 0.475 66 D N 3.474 123.816 120.400 -0.097 0.000 2.450 66 D HA 0.568 5.208 4.640 0.000 0.000 0.238 66 D C 1.147 177.256 176.300 -0.317 0.000 1.020 66 D CA -0.820 53.082 54.000 -0.163 0.000 1.010 66 D CB 1.655 42.383 40.800 -0.120 0.000 1.342 66 D HN 0.315 nan 8.370 nan 0.000 0.530 67 L N 0.405 121.357 121.223 -0.452 0.000 2.261 67 L HA -0.055 4.285 4.340 0.000 0.000 0.216 67 L C 1.825 178.484 176.870 -0.352 0.000 1.114 67 L CA 1.059 55.512 54.840 -0.646 0.000 0.777 67 L CB -1.586 40.172 42.059 -0.500 0.000 0.910 67 L HN 0.298 nan 8.230 nan 0.000 0.440 68 V N -0.358 119.424 119.914 -0.221 0.000 2.685 68 V HA -0.132 3.988 4.120 0.000 0.000 0.244 68 V C 2.433 178.460 176.094 -0.111 0.000 1.054 68 V CA 1.623 63.841 62.300 -0.137 0.000 1.076 68 V CB 0.138 31.901 31.823 -0.099 0.000 0.725 68 V HN 0.426 nan 8.190 nan 0.000 0.467 69 T N 1.234 115.720 114.554 -0.114 0.000 2.652 69 T HA -0.202 4.148 4.350 0.000 0.000 0.267 69 T C 1.872 176.527 174.700 -0.076 0.000 1.039 69 T CA 2.150 64.200 62.100 -0.084 0.000 1.153 69 T CB -0.652 68.170 68.868 -0.076 0.000 0.863 69 T HN 0.582 nan 8.240 nan 0.000 0.428 70 V N 0.290 120.154 119.914 -0.083 0.000 2.720 70 V HA -0.066 4.054 4.120 0.000 0.000 0.256 70 V C 2.276 178.354 176.094 -0.026 0.000 1.082 70 V CA 2.096 64.376 62.300 -0.032 0.000 1.101 70 V CB -1.340 30.526 31.823 0.071 0.000 0.693 70 V HN 0.527 nan 8.190 nan 0.000 0.479 71 T N -1.108 113.414 114.554 -0.052 0.000 3.107 71 T HA 0.419 4.769 4.350 0.000 0.000 0.249 71 T C 1.632 176.310 174.700 -0.036 0.000 1.096 71 T CA 0.954 63.034 62.100 -0.033 0.000 1.012 71 T CB -0.013 68.831 68.868 -0.041 0.000 0.977 71 T HN 0.732 nan 8.240 nan 0.000 0.527 72 A N 1.054 123.847 122.820 -0.046 0.000 1.861 72 A HA 0.166 4.486 4.320 0.000 0.000 0.212 72 A C 2.102 179.663 177.584 -0.039 0.000 1.199 72 A CA 1.465 53.477 52.037 -0.041 0.000 0.613 72 A CB -0.701 18.271 19.000 -0.046 0.000 0.846 72 A HN 0.523 nan 8.150 nan 0.000 0.446 73 E N 0.193 120.364 120.200 -0.048 0.000 2.077 73 E HA -0.126 4.224 4.350 0.000 0.000 0.193 73 E C 1.799 178.371 176.600 -0.046 0.000 0.989 73 E CA 1.118 57.485 56.400 -0.056 0.000 0.800 73 E CB -0.414 29.237 29.700 -0.083 0.000 0.746 73 E HN 0.501 nan 8.360 nan 0.000 0.452 74 L N -0.482 120.718 121.223 -0.039 0.000 2.191 74 L HA -0.116 4.224 4.340 0.000 0.000 0.212 74 L C 2.117 178.977 176.870 -0.017 0.000 1.103 74 L CA 1.145 55.970 54.840 -0.025 0.000 0.769 74 L CB -0.255 41.795 42.059 -0.015 0.000 0.908 74 L HN 0.308 nan 8.230 nan 0.000 0.438 75 A N -0.796 122.012 122.820 -0.019 0.000 1.935 75 A HA -0.008 4.312 4.320 0.000 0.000 0.214 75 A C 2.441 180.017 177.584 -0.012 0.000 1.178 75 A CA 1.054 53.082 52.037 -0.014 0.000 0.640 75 A CB -0.535 18.456 19.000 -0.016 0.000 0.825 75 A HN 0.443 nan 8.150 nan 0.000 0.447 76 A N -0.205 122.606 122.820 -0.016 0.000 1.948 76 A HA -0.088 4.232 4.320 0.000 0.000 0.220 76 A C 1.748 179.329 177.584 -0.006 0.000 1.177 76 A CA 1.804 53.834 52.037 -0.012 0.000 0.636 76 A CB -0.377 18.613 19.000 -0.016 0.000 0.815 76 A HN 0.389 nan 8.150 nan 0.000 0.449 77 L N -1.786 119.435 121.223 -0.003 0.000 2.529 77 L HA 0.127 4.467 4.340 0.000 0.000 0.223 77 L C 0.851 177.721 176.870 0.002 0.000 1.113 77 L CA 1.072 55.915 54.840 0.005 0.000 0.861 77 L CB -1.300 40.769 42.059 0.016 0.000 1.012 77 L HN 0.598 nan 8.230 nan 0.000 0.461 78 E N 0.759 120.958 120.200 -0.002 0.000 2.416 78 E HA -0.268 4.082 4.350 0.000 0.000 0.249 78 E C 0.807 177.405 176.600 -0.004 0.000 1.124 78 E CA 0.503 56.901 56.400 -0.003 0.000 0.732 78 E CB -1.692 28.007 29.700 -0.002 0.000 1.286 78 E HN 0.601 nan 8.360 nan 0.000 0.394 79 Q N -0.485 119.312 119.800 -0.005 0.000 2.356 79 Q HA 0.163 4.503 4.340 0.000 0.000 0.205 79 Q C 1.702 177.693 176.000 -0.015 0.000 0.901 79 Q CA 0.346 56.144 55.803 -0.009 0.000 0.938 79 Q CB 0.229 28.964 28.738 -0.006 0.000 1.081 79 Q HN 0.400 nan 8.270 nan 0.000 0.517 80 L N 1.179 122.396 121.223 -0.010 0.000 2.127 80 L HA -0.188 4.152 4.340 0.000 0.000 0.211 80 L C 1.987 178.856 176.870 -0.002 0.000 1.089 80 L CA 1.713 56.550 54.840 -0.006 0.000 0.757 80 L CB -0.008 42.050 42.059 -0.002 0.000 0.899 80 L HN 0.086 nan 8.230 nan 0.000 0.434 81 E N -0.449 119.749 120.200 -0.002 0.000 2.230 81 E HA -0.108 4.242 4.350 0.000 0.000 0.192 81 E C 2.048 178.646 176.600 -0.003 0.000 0.987 81 E CA 0.666 57.068 56.400 0.003 0.000 0.841 81 E CB 0.152 29.855 29.700 0.004 0.000 0.783 81 E HN 0.617 nan 8.360 nan 0.000 0.481 82 E N 0.140 120.332 120.200 -0.015 0.000 2.046 82 E HA -0.111 4.239 4.350 0.000 0.000 0.190 82 E C 2.081 178.649 176.600 -0.053 0.000 0.982 82 E CA 1.449 57.834 56.400 -0.025 0.000 0.800 82 E CB -0.039 29.646 29.700 -0.025 0.000 0.756 82 E HN 0.193 nan 8.360 nan 0.000 0.449 83 V N -1.982 117.885 119.914 -0.079 0.000 3.141 83 V HA 0.186 4.306 4.120 0.000 0.000 0.265 83 V C 1.408 177.372 176.094 -0.217 0.000 1.126 83 V CA 1.123 63.316 62.300 -0.178 0.000 1.141 83 V CB -0.396 31.320 31.823 -0.179 0.000 0.743 83 V HN 0.400 nan 8.190 nan 0.000 0.492 84 G N -1.696 107.074 108.800 -0.051 0.000 2.192 84 G HA2 0.305 4.265 3.960 0.000 0.000 0.193 84 G HA3 0.305 4.265 3.960 0.000 0.000 0.193 84 G C 1.044 176.010 174.900 0.109 0.000 0.999 84 G CA 0.008 45.147 45.100 0.064 0.000 0.659 84 G HN 2.262 nan 8.290 nan 0.000 0.503 85 G N -1.929 106.910 108.800 0.065 0.000 2.757 85 G HA2 0.127 4.087 3.960 0.000 0.000 0.638 85 G HA3 0.127 4.087 3.960 0.000 0.000 0.638 85 G C 0.853 175.813 174.900 0.100 0.000 1.344 85 G CA 0.575 45.716 45.100 0.069 0.000 0.855 85 G HN 1.608 nan 8.290 nan 0.000 0.537 86 V N 0.404 120.359 119.914 0.070 0.000 3.241 86 V HA 0.050 4.170 4.120 0.000 0.000 0.269 86 V C 2.674 178.823 176.094 0.091 0.000 1.151 86 V CA 3.122 65.463 62.300 0.068 0.000 1.158 86 V CB -0.227 31.606 31.823 0.017 0.000 0.764 86 V HN 1.499 nan 8.190 nan 0.000 0.508 87 S N -0.810 114.948 115.700 0.097 0.000 2.355 87 S HA -0.230 4.240 4.470 0.000 0.000 0.222 87 S C 1.913 176.582 174.600 0.115 0.000 1.031 87 S CA 1.894 60.145 58.200 0.084 0.000 0.993 87 S CB -0.504 62.741 63.200 0.075 0.000 0.859 87 S HN 0.784 nan 8.310 nan 0.000 0.453 88 Y N 1.910 122.238 120.300 0.046 0.000 2.200 88 Y HA 0.031 4.581 4.550 0.000 0.000 0.290 88 Y C 2.062 178.008 175.900 0.077 0.000 1.137 88 Y CA 1.189 59.319 58.100 0.050 0.000 1.163 88 Y CB -0.370 38.115 38.460 0.041 0.000 0.988 88 Y HN 0.202 nan 8.280 nan 0.000 0.518 89 L N -0.214 121.237 121.223 0.381 0.000 2.013 89 L HA -0.274 4.066 4.340 0.000 0.000 0.212 89 L C 2.599 179.751 176.870 0.470 0.000 1.073 89 L CA 2.416 57.541 54.840 0.474 0.000 0.753 89 L CB -1.916 40.357 42.059 0.356 0.000 0.890 89 L HN 0.423 nan 8.230 nan 0.000 0.432 90 S N -0.804 115.032 115.700 0.227 0.000 2.355 90 S HA -0.243 4.227 4.470 0.000 0.000 0.222 90 S C 1.823 176.482 174.600 0.098 0.000 1.031 90 S CA 1.241 59.529 58.200 0.147 0.000 0.993 90 S CB -0.531 62.703 63.200 0.057 0.000 0.859 90 S HN 0.480 nan 8.310 nan 0.000 0.453 91 E N 0.882 121.093 120.200 0.018 0.000 2.085 91 E HA -0.187 4.163 4.350 0.000 0.000 0.194 91 E C 2.005 178.552 176.600 -0.088 0.000 0.994 91 E CA 1.204 57.556 56.400 -0.079 0.000 0.801 91 E CB -0.277 29.295 29.700 -0.214 0.000 0.743 91 E HN 0.457 nan 8.360 nan 0.000 0.453 92 L N 0.459 121.641 121.223 -0.069 0.000 2.187 92 L HA -0.113 4.227 4.340 0.000 0.000 0.213 92 L C 2.118 178.951 176.870 -0.062 0.000 1.100 92 L CA 1.862 56.653 54.840 -0.083 0.000 0.765 92 L CB -0.344 41.681 42.059 -0.057 0.000 0.904 92 L HN 0.218 nan 8.230 nan 0.000 0.437 93 A N -1.662 121.202 122.820 0.074 0.000 2.123 93 A HA -0.135 4.185 4.320 0.000 0.000 0.214 93 A C 1.936 179.544 177.584 0.040 0.000 1.152 93 A CA 1.248 53.354 52.037 0.115 0.000 0.728 93 A CB -0.451 18.726 19.000 0.296 0.000 0.814 93 A HN 0.519 nan 8.150 nan 0.000 0.464 94 D N -1.350 119.056 120.400 0.010 0.000 2.271 94 D HA 0.013 4.653 4.640 0.000 0.000 0.206 94 D C 1.635 177.915 176.300 -0.034 0.000 0.967 94 D CA 1.008 55.003 54.000 -0.009 0.000 0.867 94 D CB 0.090 40.882 40.800 -0.014 0.000 0.960 94 D HN 0.194 nan 8.370 nan 0.000 0.509 95 S N -0.435 115.232 115.700 -0.055 0.000 2.727 95 S HA 0.095 4.565 4.470 0.000 0.000 0.226 95 S C -0.024 174.518 174.600 -0.097 0.000 0.963 95 S CA -0.200 57.959 58.200 -0.067 0.000 0.950 95 S CB -0.103 63.054 63.200 -0.072 0.000 0.779 95 S HN 0.040 nan 8.310 nan 0.000 0.532 96 V N 2.799 122.650 119.914 -0.106 0.000 2.427 96 V HA 0.277 4.397 4.120 0.000 0.000 0.286 96 V C -1.535 174.497 176.094 -0.104 0.000 1.034 96 V CA -1.385 60.809 62.300 -0.176 0.000 0.893 96 V CB 1.415 33.146 31.823 -0.153 0.000 0.982 96 V HN 0.168 nan 8.190 nan 0.000 0.452 97 P HA 0.109 nan 4.420 nan 0.000 0.234 97 P C 0.298 177.629 177.300 0.051 0.000 1.175 97 P CA 0.527 63.633 63.100 0.010 0.000 0.801 97 P CB 0.479 32.221 31.700 0.070 0.000 0.891 98 T N -1.635 112.960 114.554 0.068 0.000 4.307 98 T HA 0.433 4.783 4.350 0.000 0.000 0.313 98 T C 0.693 175.488 174.700 0.159 0.000 0.710 98 T CA 0.065 62.233 62.100 0.113 0.000 0.920 98 T CB -0.304 68.648 68.868 0.139 0.000 1.155 98 T HN -0.065 nan 8.240 nan 0.000 0.468 99 A N 3.162 126.037 122.820 0.090 0.000 2.104 99 A HA 0.344 4.664 4.320 0.000 0.000 0.223 99 A C 1.523 179.209 177.584 0.170 0.000 1.164 99 A CA 1.653 53.752 52.037 0.104 0.000 0.659 99 A CB -0.639 18.405 19.000 0.073 0.000 0.808 99 A HN 1.433 nan 8.150 nan 0.000 0.465 100 A N 0.004 122.924 122.820 0.166 0.000 2.363 100 A HA 0.460 4.780 4.320 0.000 0.000 0.270 100 A C 0.697 178.420 177.584 0.232 0.000 1.121 100 A CA 0.141 52.274 52.037 0.161 0.000 0.800 100 A CB -0.244 18.825 19.000 0.115 0.000 1.052 100 A HN 1.734 nan 8.150 nan 0.000 0.493 101 N N 0.084 118.911 118.700 0.212 0.000 2.862 101 N HA -0.165 4.575 4.740 0.000 0.000 0.246 101 N C -0.071 175.578 175.510 0.232 0.000 1.111 101 N CA 1.074 54.271 53.050 0.244 0.000 0.688 101 N CB -2.559 36.108 38.487 0.300 0.000 1.018 101 N HN 0.360 nan 8.380 nan 0.000 0.556 102 V N -0.445 119.640 119.914 0.284 0.000 2.490 102 V HA -0.258 3.862 4.120 0.000 0.000 0.250 102 V C 2.511 178.725 176.094 0.200 0.000 1.061 102 V CA 2.285 64.823 62.300 0.397 0.000 1.064 102 V CB -0.602 31.359 31.823 0.229 0.000 0.670 102 V HN 0.668 nan 8.190 nan 0.000 0.461 103 E N -0.362 119.835 120.200 -0.004 0.000 2.070 103 E HA -0.279 4.071 4.350 0.000 0.000 0.197 103 E C 2.112 178.557 176.600 -0.257 0.000 1.004 103 E CA 2.126 58.416 56.400 -0.183 0.000 0.805 103 E CB -0.277 29.204 29.700 -0.366 0.000 0.744 103 E HN 0.763 nan 8.360 nan 0.000 0.451 104 Y N -1.254 118.965 120.300 -0.136 0.000 2.333 104 Y HA -0.209 4.341 4.550 0.000 0.000 0.290 104 Y C 1.877 177.645 175.900 -0.220 0.000 1.144 104 Y CA 1.294 59.259 58.100 -0.225 0.000 1.228 104 Y CB -0.244 38.005 38.460 -0.351 0.000 0.985 104 Y HN 0.203 nan 8.280 nan 0.000 0.542 105 Y N -1.236 119.134 120.300 0.117 0.000 2.206 105 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 105 Y C 2.536 178.434 175.900 -0.004 0.000 1.123 105 Y CA 0.505 58.641 58.100 0.060 0.000 1.142 105 Y CB -0.620 37.879 38.460 0.065 0.000 1.006 105 Y HN 0.045 nan 8.280 nan 0.000 0.518 106 A N 0.445 123.346 122.820 0.135 0.000 1.902 106 A HA -0.236 4.084 4.320 0.000 0.000 0.217 106 A C 2.105 179.660 177.584 -0.049 0.000 1.181 106 A CA 1.876 53.917 52.037 0.006 0.000 0.623 106 A CB -0.683 18.326 19.000 0.015 0.000 0.818 106 A HN 0.335 nan 8.150 nan 0.000 0.443 107 R N 0.675 121.149 120.500 -0.044 0.000 2.122 107 R HA -0.212 4.128 4.340 0.000 0.000 0.236 107 R C 1.847 178.125 176.300 -0.038 0.000 1.129 107 R CA 2.401 58.469 56.100 -0.053 0.000 0.925 107 R CB -1.035 29.231 30.300 -0.058 0.000 0.850 107 R HN 0.742 nan 8.270 nan 0.000 0.431 108 I N -1.155 119.407 120.570 -0.012 0.000 2.916 108 I HA -0.041 4.129 4.170 0.000 0.000 0.267 108 I C 1.315 177.401 176.117 -0.052 0.000 1.263 108 I CA 1.049 62.339 61.300 -0.017 0.000 1.471 108 I CB 0.026 38.032 38.000 0.010 0.000 1.089 108 I HN -0.011 nan 8.210 nan 0.000 0.468 109 V N 0.941 120.801 119.914 -0.090 0.000 2.599 109 V HA -0.078 4.042 4.120 0.000 0.000 0.245 109 V C 2.574 178.558 176.094 -0.185 0.000 1.046 109 V CA 1.529 63.721 62.300 -0.179 0.000 1.065 109 V CB -0.628 30.997 31.823 -0.329 0.000 0.703 109 V HN 0.538 nan 8.190 nan 0.000 0.464 110 E N 1.286 121.398 120.200 -0.148 0.000 2.077 110 E HA -0.232 4.118 4.350 0.000 0.000 0.193 110 E C 1.982 178.538 176.600 -0.073 0.000 0.989 110 E CA 1.909 58.244 56.400 -0.108 0.000 0.800 110 E CB -0.214 29.443 29.700 -0.071 0.000 0.746 110 E HN 0.669 nan 8.360 nan 0.000 0.452 111 E N -0.054 120.109 120.200 -0.061 0.000 2.017 111 E HA -0.182 4.168 4.350 0.000 0.000 0.193 111 E C 2.078 178.648 176.600 -0.049 0.000 0.997 111 E CA 1.141 57.514 56.400 -0.044 0.000 0.804 111 E CB -0.099 29.581 29.700 -0.033 0.000 0.757 111 E HN 0.003 nan 8.360 nan 0.000 0.448 112 K N 0.765 121.129 120.400 -0.061 0.000 2.000 112 K HA -0.093 4.227 4.320 0.000 0.000 0.218 112 K C 2.233 178.800 176.600 -0.056 0.000 1.053 112 K CA 1.312 57.559 56.287 -0.066 0.000 0.946 112 K CB -0.926 31.523 32.500 -0.086 0.000 0.723 112 K HN -0.072 nan 8.250 nan 0.000 0.446 113 S N 1.001 116.666 115.700 -0.059 0.000 2.507 113 S HA -0.030 4.440 4.470 0.000 0.000 0.235 113 S C 1.477 176.064 174.600 -0.022 0.000 0.988 113 S CA 0.229 58.413 58.200 -0.025 0.000 0.944 113 S CB -0.063 63.123 63.200 -0.023 0.000 0.762 113 S HN 0.157 nan 8.310 nan 0.000 0.526 114 L N 1.483 122.686 121.223 -0.034 0.000 2.007 114 L HA 0.108 4.448 4.340 0.000 0.000 0.205 114 L C 2.031 178.890 176.870 -0.020 0.000 1.073 114 L CA 1.649 56.473 54.840 -0.025 0.000 0.744 114 L CB -1.193 40.849 42.059 -0.027 0.000 0.898 114 L HN 0.355 nan 8.230 nan 0.000 0.435 115 L N 0.622 121.831 121.223 -0.023 0.000 2.187 115 L HA -0.242 4.098 4.340 0.000 0.000 0.213 115 L C 2.871 179.732 176.870 -0.016 0.000 1.100 115 L CA 1.537 56.364 54.840 -0.021 0.000 0.765 115 L CB -0.355 41.688 42.059 -0.027 0.000 0.904 115 L HN 0.371 nan 8.230 nan 0.000 0.437 116 R N -0.439 120.053 120.500 -0.013 0.000 2.096 116 R HA -0.167 4.173 4.340 0.000 0.000 0.235 116 R C 2.175 178.480 176.300 0.008 0.000 1.127 116 R CA 1.378 57.479 56.100 0.002 0.000 0.968 116 R CB -0.533 29.783 30.300 0.027 0.000 0.861 116 R HN 0.335 nan 8.270 nan 0.000 0.440 117 R N 0.424 120.926 120.500 0.003 0.000 2.115 117 R HA -0.061 4.279 4.340 0.000 0.000 0.226 117 R C 2.345 178.643 176.300 -0.004 0.000 1.100 117 R CA 0.985 57.085 56.100 0.001 0.000 0.980 117 R CB -0.489 29.809 30.300 -0.004 0.000 0.875 117 R HN 0.221 nan 8.270 nan 0.000 0.445 118 L N 1.554 122.773 121.223 -0.007 0.000 2.013 118 L HA -0.237 4.103 4.340 0.000 0.000 0.212 118 L C 2.048 178.915 176.870 -0.006 0.000 1.073 118 L CA 1.793 56.629 54.840 -0.008 0.000 0.753 118 L CB -0.477 41.576 42.059 -0.010 0.000 0.890 118 L HN 0.056 nan 8.230 nan 0.000 0.432 119 I N -0.393 120.173 120.570 -0.006 0.000 2.099 119 I HA -0.310 3.860 4.170 0.000 0.000 0.239 119 I C 2.707 178.822 176.117 -0.004 0.000 1.066 119 I CA 1.598 62.895 61.300 -0.005 0.000 1.324 119 I CB -1.429 36.568 38.000 -0.005 0.000 1.037 119 I HN 0.364 nan 8.210 nan 0.000 0.401 120 R N -0.028 120.472 120.500 -0.001 0.000 2.083 120 R HA -0.186 4.154 4.340 0.000 0.000 0.237 120 R C 2.378 178.675 176.300 -0.005 0.000 1.137 120 R CA 2.074 58.173 56.100 -0.002 0.000 0.951 120 R CB -0.815 29.486 30.300 0.001 0.000 0.851 120 R HN 0.364 nan 8.270 nan 0.000 0.434 121 T N 0.279 114.830 114.554 -0.005 0.000 2.759 121 T HA -0.134 4.216 4.350 0.000 0.000 0.269 121 T C 1.798 176.496 174.700 -0.003 0.000 1.042 121 T CA 1.466 63.564 62.100 -0.005 0.000 1.140 121 T CB -0.101 68.764 68.868 -0.005 0.000 0.864 121 T HN 0.419 nan 8.240 nan 0.000 0.455 122 A N 0.356 123.175 122.820 -0.003 0.000 1.872 122 A HA -0.018 4.302 4.320 0.000 0.000 0.214 122 A C 2.551 180.134 177.584 -0.001 0.000 1.187 122 A CA 2.123 54.160 52.037 0.000 0.000 0.614 122 A CB -1.177 17.824 19.000 0.001 0.000 0.826 122 A HN 0.538 nan 8.150 nan 0.000 0.442 123 T N -0.237 114.312 114.554 -0.008 0.000 2.849 123 T HA -0.128 4.222 4.350 0.000 0.000 0.270 123 T C 2.133 176.819 174.700 -0.022 0.000 1.066 123 T CA 1.594 63.682 62.100 -0.019 0.000 1.130 123 T CB -0.273 68.581 68.868 -0.024 0.000 0.864 123 T HN 0.503 nan 8.240 nan 0.000 0.481 124 S N 0.451 116.143 115.700 -0.013 0.000 2.387 124 S HA -0.048 4.422 4.470 0.000 0.000 0.226 124 S C 1.885 176.486 174.600 0.000 0.000 1.026 124 S CA 0.476 58.669 58.200 -0.010 0.000 0.972 124 S CB -0.292 62.904 63.200 -0.006 0.000 0.814 124 S HN 0.271 nan 8.310 nan 0.000 0.477 125 I N 2.274 122.848 120.570 0.007 0.000 2.315 125 I HA 0.008 4.178 4.170 0.000 0.000 0.248 125 I C 2.623 178.765 176.117 0.042 0.000 1.117 125 I CA 0.941 62.253 61.300 0.021 0.000 1.404 125 I CB -1.079 36.933 38.000 0.019 0.000 1.071 125 I HN 0.336 nan 8.210 nan 0.000 0.419 126 A N -0.175 122.665 122.820 0.033 0.000 1.877 126 A HA -0.221 4.099 4.320 0.000 0.000 0.216 126 A C 2.224 179.841 177.584 0.054 0.000 1.186 126 A CA 1.420 53.493 52.037 0.060 0.000 0.620 126 A CB -0.515 18.487 19.000 0.002 0.000 0.822 126 A HN 0.393 nan 8.150 nan 0.000 0.443 127 Q N -0.156 119.626 119.800 -0.029 0.000 2.079 127 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 127 Q C 1.264 177.293 176.000 0.048 0.000 0.974 127 Q CA 1.408 57.183 55.803 -0.047 0.000 0.840 127 Q CB -0.686 28.014 28.738 -0.063 0.000 0.898 127 Q HN 0.582 nan 8.270 nan 0.000 0.430 128 D N -0.174 120.252 120.400 0.044 0.000 2.403 128 D HA -0.055 4.585 4.640 0.000 0.000 0.227 128 D C 1.512 177.858 176.300 0.077 0.000 0.995 128 D CA 0.788 54.818 54.000 0.049 0.000 0.928 128 D CB -0.081 40.737 40.800 0.030 0.000 0.887 128 D HN 0.386 nan 8.370 nan 0.000 0.529 129 G N -1.021 107.861 108.800 0.136 0.000 2.570 129 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 129 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 129 G C 1.231 176.236 174.900 0.175 0.000 1.168 129 G CA -0.069 45.121 45.100 0.151 0.000 0.831 129 G HN 0.193 nan 8.290 nan 0.000 0.564 130 Y N 2.065 122.364 120.300 -0.002 0.000 2.181 130 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 130 Y C 3.331 179.230 175.900 -0.002 0.000 1.146 130 Y CA 1.735 59.834 58.100 -0.002 0.000 1.164 130 Y CB -0.730 37.729 38.460 -0.001 0.000 0.982 130 Y HN 0.355 nan 8.280 nan 0.000 0.515 131 T N -2.780 111.875 114.554 0.169 0.000 2.983 131 T HA 0.059 4.409 4.350 0.000 0.000 0.250 131 T C 1.369 176.102 174.700 0.054 0.000 1.037 131 T CA 0.104 62.257 62.100 0.089 0.000 1.142 131 T CB -0.141 68.766 68.868 0.064 0.000 0.876 131 T HN -0.189 nan 8.240 nan 0.000 0.455 132 R N 3.223 123.754 120.500 0.053 0.000 3.710 132 R HA 0.179 4.519 4.340 0.000 0.000 0.201 132 R C 1.197 177.511 176.300 0.023 0.000 1.641 132 R CA -0.712 55.407 56.100 0.032 0.000 1.390 132 R CB -1.047 29.270 30.300 0.029 0.000 1.341 132 R HN 0.827 nan 8.270 nan 0.000 0.728 133 E N -0.446 119.764 120.200 0.016 0.000 2.340 133 E HA -0.056 4.294 4.350 0.000 0.000 0.194 133 E C 0.228 176.829 176.600 0.002 0.000 0.996 133 E CA -0.106 56.296 56.400 0.004 0.000 0.869 133 E CB 0.091 29.789 29.700 -0.003 0.000 0.835 133 E HN 0.253 nan 8.360 nan 0.000 0.493 134 D N 1.521 121.924 120.400 0.005 0.000 2.355 134 D HA -0.223 4.418 4.640 0.000 0.000 0.192 134 D C 0.489 176.790 176.300 0.001 0.000 1.014 134 D CA 1.931 55.932 54.000 0.003 0.000 0.862 134 D CB -0.003 40.800 40.800 0.005 0.000 0.986 134 D HN 0.214 nan 8.370 nan 0.000 0.456 135 E N -0.660 119.542 120.200 0.002 0.000 2.246 135 E HA 0.208 4.558 4.350 0.000 0.000 0.266 135 E C 0.297 176.898 176.600 0.001 0.000 0.880 135 E CA -0.370 56.031 56.400 0.001 0.000 0.762 135 E CB 1.348 31.048 29.700 0.001 0.000 1.180 135 E HN -0.170 nan 8.360 nan 0.000 0.416 136 I N 2.878 123.448 120.570 -0.001 0.000 3.081 136 I HA 0.031 4.201 4.170 0.000 0.000 0.274 136 I C 1.346 177.463 176.117 -0.000 0.000 1.178 136 I CA 0.484 61.784 61.300 -0.000 0.000 1.460 136 I CB -0.639 37.359 38.000 -0.004 0.000 1.137 136 I HN 0.661 nan 8.210 nan 0.000 0.443 137 D N 1.499 121.899 120.400 -0.001 0.000 2.218 137 D HA -0.142 4.498 4.640 0.000 0.000 0.204 137 D C 2.178 178.478 176.300 -0.000 0.000 0.976 137 D CA 1.215 55.214 54.000 -0.001 0.000 0.853 137 D CB 0.389 41.188 40.800 -0.001 0.000 0.939 137 D HN 0.221 nan 8.370 nan 0.000 0.481 138 V N -1.006 118.908 119.914 0.001 0.000 2.283 138 V HA -0.172 3.948 4.120 0.000 0.000 0.243 138 V C 2.549 178.644 176.094 0.002 0.000 1.039 138 V CA 1.120 63.421 62.300 0.001 0.000 1.016 138 V CB -1.140 30.684 31.823 0.002 0.000 0.650 138 V HN 0.187 nan 8.190 nan 0.000 0.449 139 L N -0.094 121.131 121.223 0.004 0.000 2.043 139 L HA -0.193 4.147 4.340 0.000 0.000 0.212 139 L C 2.746 179.619 176.870 0.004 0.000 1.075 139 L CA 2.208 57.052 54.840 0.006 0.000 0.752 139 L CB -0.827 41.237 42.059 0.009 0.000 0.891 139 L HN 0.390 nan 8.230 nan 0.000 0.432 140 L N 0.100 121.325 121.223 0.003 0.000 1.997 140 L HA -0.355 3.985 4.340 0.000 0.000 0.227 140 L C 2.199 179.069 176.870 0.001 0.000 1.087 140 L CA 2.103 56.944 54.840 0.001 0.000 0.797 140 L CB -0.379 41.680 42.059 -0.000 0.000 0.902 140 L HN 0.374 nan 8.230 nan 0.000 0.441 141 D N -1.310 119.091 120.400 0.000 0.000 2.289 141 D HA -0.154 4.486 4.640 0.000 0.000 0.207 141 D C 1.877 178.176 176.300 -0.001 0.000 0.966 141 D CA 0.807 54.807 54.000 -0.001 0.000 0.868 141 D CB 0.095 40.894 40.800 -0.002 0.000 0.943 141 D HN 0.560 nan 8.370 nan 0.000 0.514 142 E N 1.383 121.583 120.200 0.001 0.000 2.006 142 E HA -0.134 4.216 4.350 0.000 0.000 0.192 142 E C 1.969 178.569 176.600 0.001 0.000 0.993 142 E CA 0.887 57.287 56.400 0.001 0.000 0.808 142 E CB 0.064 29.766 29.700 0.003 0.000 0.764 142 E HN 0.076 nan 8.360 nan 0.000 0.449 143 A N 0.814 123.636 122.820 0.003 0.000 2.067 143 A HA -0.181 4.139 4.320 0.000 0.000 0.219 143 A C 1.923 179.508 177.584 0.001 0.000 1.158 143 A CA 1.442 53.482 52.037 0.004 0.000 0.661 143 A CB -0.443 18.562 19.000 0.009 0.000 0.801 143 A HN 0.408 nan 8.150 nan 0.000 0.452 144 E N -0.536 119.664 120.200 0.000 0.000 2.072 144 E HA -0.160 4.190 4.350 0.000 0.000 0.191 144 E C 2.290 178.888 176.600 -0.004 0.000 0.985 144 E CA 0.939 57.338 56.400 -0.001 0.000 0.801 144 E CB -0.079 29.620 29.700 -0.002 0.000 0.750 144 E HN 0.573 nan 8.360 nan 0.000 0.452 145 R N 0.572 121.069 120.500 -0.004 0.000 2.161 145 R HA -0.040 4.300 4.340 0.000 0.000 0.213 145 R C 1.869 178.164 176.300 -0.008 0.000 1.055 145 R CA 0.714 56.809 56.100 -0.007 0.000 0.996 145 R CB 0.140 30.436 30.300 -0.007 0.000 0.901 145 R HN 0.014 nan 8.270 nan 0.000 0.456 146 K N 0.426 120.823 120.400 -0.006 0.000 2.103 146 K HA -0.114 4.206 4.320 0.000 0.000 0.207 146 K C 1.907 178.502 176.600 -0.008 0.000 1.048 146 K CA 1.106 57.388 56.287 -0.007 0.000 0.930 146 K CB -0.008 32.489 32.500 -0.004 0.000 0.716 146 K HN 0.199 nan 8.250 nan 0.000 0.444 147 I N 0.537 121.103 120.570 -0.007 0.000 2.500 147 I HA -0.128 4.042 4.170 0.000 0.000 0.252 147 I C 2.217 178.327 176.117 -0.010 0.000 1.142 147 I CA 0.906 62.201 61.300 -0.008 0.000 1.451 147 I CB -0.534 37.463 38.000 -0.005 0.000 1.093 147 I HN 0.183 nan 8.210 nan 0.000 0.430 148 M N 0.741 120.335 119.600 -0.011 0.000 2.460 148 M HA -0.139 4.341 4.480 0.000 0.000 0.263 148 M C 1.897 178.187 176.300 -0.018 0.000 1.071 148 M CA 1.493 56.785 55.300 -0.013 0.000 1.096 148 M CB -0.439 32.153 32.600 -0.012 0.000 1.408 148 M HN 0.139 nan 8.290 nan 0.000 0.463 149 E N -1.333 118.857 120.200 -0.017 0.000 2.230 149 E HA -0.053 4.297 4.350 0.000 0.000 0.192 149 E C 1.554 178.140 176.600 -0.024 0.000 0.987 149 E CA 0.623 57.010 56.400 -0.022 0.000 0.841 149 E CB 0.246 29.934 29.700 -0.019 0.000 0.783 149 E HN 0.359 nan 8.360 nan 0.000 0.481 150 V N 0.374 120.277 119.914 -0.019 0.000 2.970 150 V HA -0.102 4.018 4.120 0.000 0.000 0.260 150 V C 1.955 178.036 176.094 -0.022 0.000 1.100 150 V CA 1.530 63.819 62.300 -0.019 0.000 1.122 150 V CB 0.175 31.990 31.823 -0.015 0.000 0.721 150 V HN 0.155 nan 8.190 nan 0.000 0.483 151 S N -1.197 114.490 115.700 -0.021 0.000 2.575 151 S HA 0.046 4.516 4.470 0.000 0.000 0.215 151 S C 1.656 176.238 174.600 -0.029 0.000 0.966 151 S CA 0.073 58.260 58.200 -0.022 0.000 0.911 151 S CB -0.045 63.145 63.200 -0.018 0.000 0.780 151 S HN 0.552 nan 8.310 nan 0.000 0.514 152 Q N 0.262 120.041 119.800 -0.036 0.000 2.396 152 Q HA 0.253 4.593 4.340 0.000 0.000 0.209 152 Q C 1.058 177.017 176.000 -0.068 0.000 0.906 152 Q CA 0.220 55.993 55.803 -0.049 0.000 0.927 152 Q CB 0.259 28.969 28.738 -0.047 0.000 1.069 152 Q HN 0.482 nan 8.270 nan 0.000 0.523 153 R N 1.199 121.663 120.500 -0.059 0.000 2.426 153 R HA 0.085 4.425 4.340 0.000 0.000 0.263 153 R C 0.512 176.779 176.300 -0.055 0.000 0.961 153 R CA -0.042 56.013 56.100 -0.075 0.000 1.086 153 R CB 0.337 30.604 30.300 -0.055 0.000 1.186 153 R HN -0.115 nan 8.270 nan 0.000 0.537 154 K N 1.235 121.614 120.400 -0.035 0.000 2.250 154 K HA 0.010 4.330 4.320 0.000 0.000 0.280 154 K C 0.030 176.652 176.600 0.036 0.000 1.098 154 K CA -0.150 56.137 56.287 0.000 0.000 0.916 154 K CB 0.620 33.117 32.500 -0.004 0.000 1.209 154 K HN 0.049 nan 8.250 nan 0.000 0.461 155 H N 1.695 120.751 119.070 -0.024 0.000 2.568 155 H HA -0.021 4.535 4.556 -0.000 0.000 0.281 155 H C -0.144 175.171 175.328 -0.022 0.000 1.028 155 H CA 0.445 56.481 56.048 -0.020 0.000 1.199 155 H CB 0.243 30.000 29.762 -0.009 0.000 1.352 155 H HN 0.498 nan 8.280 nan 0.000 0.605 156 S N -0.247 115.516 115.700 0.105 0.000 2.499 156 S HA 0.463 4.933 4.470 0.000 0.000 0.275 156 S C -0.006 174.615 174.600 0.036 0.000 1.257 156 S CA 0.343 58.567 58.200 0.040 0.000 1.050 156 S CB 0.174 63.379 63.200 0.007 0.000 0.937 156 S HN 0.732 nan 8.310 nan 0.000 0.490 157 G N 2.538 111.355 108.800 0.028 0.000 2.677 157 G HA2 0.486 4.446 3.960 0.000 0.000 0.321 157 G HA3 0.486 4.446 3.960 0.000 0.000 0.321 157 G C -0.874 174.039 174.900 0.021 0.000 1.449 157 G CA -0.333 44.779 45.100 0.021 0.000 1.064 157 G HN 1.197 nan 8.290 nan 0.000 0.627 158 A N 2.959 125.810 122.820 0.051 0.000 2.429 158 A HA 0.792 5.112 4.320 0.000 0.000 0.289 158 A C -0.118 177.618 177.584 0.253 0.000 1.043 158 A CA -0.818 51.287 52.037 0.112 0.000 0.722 158 A CB 0.670 19.745 19.000 0.125 0.000 1.243 158 A HN 1.959 nan 8.150 nan 0.000 0.415 159 F N 1.580 121.539 119.950 0.016 0.000 2.519 159 F HA 0.379 4.906 4.527 -0.000 0.000 0.375 159 F C 0.719 176.525 175.800 0.011 0.000 1.084 159 F CA -0.749 57.259 58.000 0.012 0.000 1.147 159 F CB 0.264 39.271 39.000 0.012 0.000 1.088 159 F HN 0.600 nan 8.300 nan 0.000 0.555 160 K N 5.690 126.175 120.400 0.142 0.000 2.228 160 K HA 0.124 4.444 4.320 0.000 0.000 0.284 160 K C 0.307 176.857 176.600 -0.083 0.000 1.088 160 K CA -0.398 55.907 56.287 0.030 0.000 0.941 160 K CB -0.057 32.463 32.500 0.032 0.000 1.158 160 K HN 0.901 nan 8.250 nan 0.000 0.438 161 N N 2.709 121.262 118.700 -0.245 0.000 2.218 161 N HA -0.277 4.463 4.740 0.000 0.000 0.200 161 N C 0.214 175.617 175.510 -0.179 0.000 1.399 161 N CA 0.073 52.920 53.050 -0.338 0.000 0.746 161 N CB 0.006 38.317 38.487 -0.293 0.000 0.828 161 N HN 0.463 nan 8.380 nan 0.000 0.379 162 I N -1.070 119.406 120.570 -0.156 0.000 4.439 162 I HA 0.048 4.218 4.170 0.000 0.000 0.331 162 I C 1.860 177.934 176.117 -0.071 0.000 1.345 162 I CA 0.193 61.436 61.300 -0.095 0.000 1.193 162 I CB -0.134 37.811 38.000 -0.091 0.000 1.221 162 I HN 0.665 nan 8.210 nan 0.000 0.429 163 K N 1.122 121.474 120.400 -0.079 0.000 2.067 163 K HA -0.021 4.299 4.320 0.000 0.000 0.203 163 K C 1.429 178.008 176.600 -0.034 0.000 1.048 163 K CA 1.595 57.849 56.287 -0.055 0.000 0.954 163 K CB -0.093 32.372 32.500 -0.058 0.000 0.737 163 K HN 0.014 nan 8.250 nan 0.000 0.444 164 D N 0.377 120.756 120.400 -0.034 0.000 2.144 164 D HA -0.144 4.496 4.640 0.000 0.000 0.199 164 D C 1.733 178.031 176.300 -0.003 0.000 0.984 164 D CA 1.264 55.256 54.000 -0.013 0.000 0.834 164 D CB 0.096 40.887 40.800 -0.014 0.000 0.955 164 D HN 0.118 nan 8.370 nan 0.000 0.465 165 V N 1.652 121.559 119.914 -0.012 0.000 3.141 165 V HA -0.101 4.019 4.120 0.000 0.000 0.265 165 V C 1.981 178.079 176.094 0.008 0.000 1.126 165 V CA 0.493 62.793 62.300 -0.001 0.000 1.141 165 V CB -0.035 31.784 31.823 -0.008 0.000 0.743 165 V HN 0.202 nan 8.190 nan 0.000 0.492 166 L N -0.588 120.635 121.223 -0.000 0.000 2.084 166 L HA 0.014 4.354 4.340 0.000 0.000 0.202 166 L C 2.478 179.370 176.870 0.037 0.000 1.074 166 L CA 2.152 56.993 54.840 0.002 0.000 0.757 166 L CB -0.603 41.441 42.059 -0.026 0.000 0.918 166 L HN 0.233 nan 8.230 nan 0.000 0.444 167 V N 0.356 120.295 119.914 0.041 0.000 2.759 167 V HA -0.279 3.841 4.120 0.000 0.000 0.256 167 V C 2.542 178.705 176.094 0.116 0.000 1.080 167 V CA 2.010 64.368 62.300 0.097 0.000 1.101 167 V CB -0.204 31.660 31.823 0.068 0.000 0.698 167 V HN 0.659 nan 8.190 nan 0.000 0.477 168 Q N -0.864 118.978 119.800 0.069 0.000 2.083 168 Q HA -0.187 4.153 4.340 0.000 0.000 0.198 168 Q C 2.242 178.282 176.000 0.066 0.000 0.969 168 Q CA 2.035 57.871 55.803 0.055 0.000 0.838 168 Q CB -0.206 28.551 28.738 0.032 0.000 0.900 168 Q HN 0.625 nan 8.270 nan 0.000 0.436 169 T N -0.729 113.871 114.554 0.076 0.000 3.007 169 T HA -0.141 4.209 4.350 0.000 0.000 0.270 169 T C 1.238 176.026 174.700 0.145 0.000 1.107 169 T CA 0.840 62.989 62.100 0.082 0.000 1.118 169 T CB -0.202 68.703 68.868 0.062 0.000 0.889 169 T HN 0.490 nan 8.240 nan 0.000 0.506 170 Y N 1.704 122.005 120.300 0.003 0.000 2.177 170 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 170 Y C 2.131 178.039 175.900 0.014 0.000 1.117 170 Y CA 1.291 59.395 58.100 0.007 0.000 1.114 170 Y CB 0.048 38.511 38.460 0.005 0.000 1.017 170 Y HN 0.397 nan 8.280 nan 0.000 0.505 171 D N -0.899 119.484 120.400 -0.029 0.000 2.392 171 D HA -0.190 4.450 4.640 0.000 0.000 0.228 171 D C 1.338 177.593 176.300 -0.075 0.000 1.003 171 D CA 0.754 54.679 54.000 -0.125 0.000 0.917 171 D CB -0.738 40.035 40.800 -0.045 0.000 0.890 171 D HN 0.292 nan 8.370 nan 0.000 0.532 172 N N 0.183 118.867 118.700 -0.026 0.000 2.395 172 N HA -0.044 4.696 4.740 0.000 0.000 0.175 172 N C 1.225 176.726 175.510 -0.016 0.000 1.029 172 N CA 0.367 53.412 53.050 -0.008 0.000 0.897 172 N CB 0.256 38.753 38.487 0.017 0.000 0.991 172 N HN 0.124 nan 8.380 nan 0.000 0.441 173 I N 1.644 122.197 120.570 -0.028 0.000 2.584 173 I HA -0.118 4.052 4.170 0.000 0.000 0.255 173 I C 2.232 178.318 176.117 -0.051 0.000 1.145 173 I CA 0.769 62.056 61.300 -0.022 0.000 1.462 173 I CB -1.055 36.954 38.000 0.016 0.000 1.102 173 I HN 0.303 nan 8.210 nan 0.000 0.433 174 E N 0.994 121.106 120.200 -0.147 0.000 2.274 174 E HA -0.193 4.157 4.350 0.000 0.000 0.194 174 E C 2.194 178.761 176.600 -0.054 0.000 0.996 174 E CA 0.732 57.048 56.400 -0.140 0.000 0.840 174 E CB -0.202 29.322 29.700 -0.292 0.000 0.772 174 E HN 0.416 nan 8.360 nan 0.000 0.491 175 M N 0.148 119.722 119.600 -0.045 0.000 2.476 175 M HA 0.100 4.580 4.480 0.000 0.000 0.262 175 M C 1.527 177.832 176.300 0.008 0.000 1.111 175 M CA 0.385 55.673 55.300 -0.020 0.000 1.127 175 M CB 0.302 32.890 32.600 -0.020 0.000 1.376 175 M HN 0.274 nan 8.290 nan 0.000 0.465 176 L N -0.361 120.872 121.223 0.017 0.000 2.418 176 L HA 0.022 4.362 4.340 0.000 0.000 0.218 176 L C 0.670 177.585 176.870 0.075 0.000 1.125 176 L CA 1.087 55.945 54.840 0.029 0.000 0.835 176 L CB -0.389 41.677 42.059 0.011 0.000 0.953 176 L HN 0.195 nan 8.230 nan 0.000 0.454 177 H N 1.215 120.261 119.070 -0.040 0.000 2.788 177 H HA 0.463 5.019 4.556 -0.000 0.000 0.254 177 H C -0.812 174.497 175.328 -0.031 0.000 1.541 177 H CA -0.380 55.647 56.048 -0.035 0.000 1.295 177 H CB -0.349 29.384 29.762 -0.049 0.000 1.592 177 H HN 0.271 nan 8.280 nan 0.000 0.545 178 N N 1.823 120.620 118.700 0.162 0.000 2.972 178 N HA 0.322 5.062 4.740 0.000 0.000 0.262 178 N C -0.631 174.912 175.510 0.056 0.000 1.478 178 N CA -0.792 52.284 53.050 0.043 0.000 0.841 178 N CB 1.534 40.029 38.487 0.013 0.000 1.512 178 N HN 0.269 nan 8.380 nan 0.000 0.548 179 R N 0.733 121.245 120.500 0.020 0.000 2.607 179 R HA 0.396 4.736 4.340 0.000 0.000 0.261 179 R C 0.553 176.867 176.300 0.023 0.000 1.051 179 R CA -0.617 55.496 56.100 0.021 0.000 1.110 179 R CB 0.265 30.567 30.300 0.004 0.000 1.158 179 R HN 0.737 nan 8.270 nan 0.000 0.543 180 N N -0.474 118.239 118.700 0.023 0.000 2.290 180 N HA 0.245 4.985 4.740 0.000 0.000 0.269 180 N C -0.121 175.408 175.510 0.032 0.000 1.295 180 N CA 0.384 53.455 53.050 0.034 0.000 0.932 180 N CB 0.270 38.774 38.487 0.027 0.000 1.128 180 N HN 0.542 nan 8.380 nan 0.000 0.532 181 G N -0.259 108.570 108.800 0.048 0.000 2.465 181 G HA2 -0.051 3.909 3.960 0.000 0.000 0.230 181 G HA3 -0.051 3.909 3.960 0.000 0.000 0.230 181 G C -1.596 173.338 174.900 0.056 0.000 1.324 181 G CA -0.267 44.860 45.100 0.044 0.000 0.878 181 G HN 0.843 nan 8.290 nan 0.000 0.497 182 D N 0.776 121.226 120.400 0.084 0.000 2.554 182 D HA 0.084 4.724 4.640 0.000 0.000 0.251 182 D C 1.599 177.940 176.300 0.068 0.000 1.213 182 D CA -0.628 53.424 54.000 0.087 0.000 0.900 182 D CB 1.419 42.294 40.800 0.125 0.000 1.135 182 D HN 0.074 nan 8.370 nan 0.000 0.522 183 I N 2.117 122.719 120.570 0.054 0.000 2.142 183 I HA -0.141 4.029 4.170 0.000 0.000 0.240 183 I C 0.173 176.320 176.117 0.050 0.000 1.078 183 I CA 1.641 62.967 61.300 0.045 0.000 1.343 183 I CB -0.405 37.616 38.000 0.035 0.000 1.046 183 I HN 0.643 nan 8.210 nan 0.000 0.405 184 T N -2.208 112.382 114.554 0.060 0.000 4.266 184 T HA 0.559 4.909 4.350 0.000 0.000 0.368 184 T C -0.103 174.648 174.700 0.083 0.000 0.992 184 T CA -0.204 61.933 62.100 0.062 0.000 1.044 184 T CB 0.763 69.660 68.868 0.049 0.000 1.150 184 T HN 0.439 nan 8.240 nan 0.000 0.470 185 G N 2.879 111.729 108.800 0.083 0.000 4.172 185 G HA2 0.200 4.160 3.960 0.000 0.000 0.204 185 G HA3 0.200 4.160 3.960 0.000 0.000 0.204 185 G C 0.193 175.139 174.900 0.076 0.000 1.256 185 G CA 0.212 45.374 45.100 0.102 0.000 0.886 185 G HN 2.260 nan 8.290 nan 0.000 0.344 186 I N -0.452 120.173 120.570 0.092 0.000 7.369 186 I HA -0.152 4.018 4.170 0.000 0.000 0.126 186 I C -1.679 174.434 176.117 -0.006 0.000 1.710 186 I CA 0.312 61.639 61.300 0.045 0.000 2.273 186 I CB -1.619 36.401 38.000 0.032 0.000 3.400 186 I HN 0.383 nan 8.210 nan 0.000 0.235 187 P HA 0.205 nan 4.420 nan 0.000 0.325 187 P C 0.689 177.919 177.300 -0.116 0.000 1.382 187 P CA 0.248 63.344 63.100 -0.006 0.000 0.863 187 P CB 0.309 32.165 31.700 0.260 0.000 2.140 188 T N -1.548 112.975 114.554 -0.052 0.000 2.773 188 T HA 0.297 4.647 4.350 0.000 0.000 0.337 188 T C 0.863 175.479 174.700 -0.139 0.000 1.086 188 T CA 0.179 62.247 62.100 -0.054 0.000 0.998 188 T CB -1.138 67.779 68.868 0.080 0.000 1.281 188 T HN 0.469 nan 8.240 nan 0.000 0.525 189 G N 1.078 109.869 108.800 -0.016 0.000 2.230 189 G HA2 0.086 4.046 3.960 0.000 0.000 0.282 189 G HA3 0.086 4.046 3.960 0.000 0.000 0.282 189 G C 0.756 175.700 174.900 0.073 0.000 0.999 189 G CA 0.002 45.114 45.100 0.020 0.000 1.326 189 G HN 0.682 nan 8.290 nan 0.000 0.397 190 F N 1.529 121.532 119.950 0.089 0.000 2.128 190 F HA -0.376 4.151 4.527 -0.000 0.000 0.272 190 F C 2.928 178.769 175.800 0.069 0.000 1.090 190 F CA 2.226 60.270 58.000 0.074 0.000 1.405 190 F CB -1.275 37.759 39.000 0.056 0.000 0.898 190 F HN 0.478 nan 8.300 nan 0.000 0.496 191 T N -0.689 114.033 114.554 0.279 0.000 2.718 191 T HA -0.309 4.041 4.350 0.000 0.000 0.266 191 T C 1.342 176.119 174.700 0.129 0.000 1.033 191 T CA 1.894 64.094 62.100 0.167 0.000 1.151 191 T CB -0.391 68.557 68.868 0.133 0.000 0.853 191 T HN 0.564 nan 8.240 nan 0.000 0.466 192 E N -0.563 119.719 120.200 0.136 0.000 4.191 192 E HA 0.047 4.397 4.350 0.000 0.000 0.576 192 E C 2.063 178.716 176.600 0.088 0.000 0.354 192 E CA 0.315 56.788 56.400 0.122 0.000 3.711 192 E CB -0.174 29.631 29.700 0.175 0.000 2.371 192 E HN 0.374 nan 8.360 nan 0.000 0.331 193 L N 0.573 121.852 121.223 0.093 0.000 2.034 193 L HA -0.312 4.028 4.340 0.000 0.000 0.217 193 L C 2.274 179.116 176.870 -0.047 0.000 1.077 193 L CA 2.097 56.918 54.840 -0.032 0.000 0.769 193 L CB -1.055 41.021 42.059 0.028 0.000 0.890 193 L HN 0.516 nan 8.230 nan 0.000 0.435 194 D N -0.433 119.998 120.400 0.052 0.000 2.137 194 D HA -0.260 4.380 4.640 0.000 0.000 0.189 194 D C 2.140 178.493 176.300 0.088 0.000 0.998 194 D CA 1.645 55.691 54.000 0.077 0.000 0.839 194 D CB -0.235 40.615 40.800 0.082 0.000 0.962 194 D HN 0.176 nan 8.370 nan 0.000 0.446 195 R N -0.142 120.429 120.500 0.119 0.000 2.055 195 R HA 0.060 4.400 4.340 0.000 0.000 0.228 195 R C 2.207 178.537 176.300 0.049 0.000 1.143 195 R CA 1.006 57.168 56.100 0.103 0.000 0.945 195 R CB -0.534 29.839 30.300 0.122 0.000 0.841 195 R HN 0.118 nan 8.270 nan 0.000 0.429 196 M N -0.694 118.926 119.600 0.033 0.000 2.195 196 M HA -0.141 4.339 4.480 0.000 0.000 0.260 196 M C 0.590 176.875 176.300 -0.026 0.000 1.066 196 M CA 1.988 57.291 55.300 0.006 0.000 1.089 196 M CB 0.206 32.807 32.600 0.001 0.000 1.377 196 M HN 0.227 nan 8.290 nan 0.000 0.411 197 T N -0.904 113.616 114.554 -0.056 0.000 3.967 197 T HA 0.206 4.556 4.350 0.000 0.000 0.262 197 T C 0.259 174.912 174.700 -0.077 0.000 0.966 197 T CA 0.406 62.455 62.100 -0.086 0.000 1.169 197 T CB -0.723 68.051 68.868 -0.157 0.000 1.038 197 T HN 0.513 nan 8.240 nan 0.000 0.541 198 S N 0.020 115.709 115.700 -0.019 0.000 3.420 198 S HA -0.146 4.324 4.470 0.000 0.000 0.367 198 S C 1.278 175.895 174.600 0.027 0.000 1.063 198 S CA 1.242 59.452 58.200 0.016 0.000 1.073 198 S CB -2.581 60.630 63.200 0.017 0.000 0.905 198 S HN 2.295 nan 8.310 nan 0.000 0.485 199 G N 0.083 108.886 108.800 0.005 0.000 2.374 199 G HA2 -0.001 3.959 3.960 0.000 0.000 0.289 199 G HA3 -0.001 3.959 3.960 0.000 0.000 0.289 199 G C 0.081 175.120 174.900 0.232 0.000 1.004 199 G CA -0.247 44.919 45.100 0.109 0.000 1.292 199 G HN 1.853 nan 8.290 nan 0.000 0.502 200 F N -1.955 118.002 119.950 0.011 0.000 2.105 200 F HA -0.198 4.329 4.527 0.000 0.000 0.282 200 F C 1.109 176.912 175.800 0.004 0.000 1.063 200 F CA 1.075 59.078 58.000 0.005 0.000 1.013 200 F CB -0.807 38.188 39.000 -0.007 0.000 1.436 200 F HN 0.604 nan 8.300 nan 0.000 0.762 201 Q N 1.696 121.560 119.800 0.106 0.000 2.500 201 Q HA 0.341 4.681 4.340 0.000 0.000 0.215 201 Q C 0.738 176.786 176.000 0.081 0.000 1.062 201 Q CA -0.451 55.397 55.803 0.074 0.000 0.996 201 Q CB 0.620 29.379 28.738 0.035 0.000 1.239 201 Q HN 0.432 nan 8.270 nan 0.000 0.578 202 R N -0.525 120.007 120.500 0.054 0.000 2.615 202 R HA 0.122 4.462 4.340 0.000 0.000 0.270 202 R C 0.802 177.123 176.300 0.034 0.000 1.081 202 R CA 0.545 56.670 56.100 0.043 0.000 1.154 202 R CB 0.344 30.663 30.300 0.031 0.000 1.063 202 R HN 0.775 nan 8.270 nan 0.000 0.519 203 S N -1.127 114.588 115.700 0.025 0.000 2.829 203 S HA -0.186 4.284 4.470 0.000 0.000 0.267 203 S C -0.201 174.410 174.600 0.019 0.000 1.293 203 S CA 1.613 59.823 58.200 0.016 0.000 1.375 203 S CB -1.237 61.971 63.200 0.014 0.000 1.700 203 S HN 0.700 nan 8.310 nan 0.000 0.668 204 D N 1.349 121.769 120.400 0.034 0.000 2.382 204 D HA 0.387 5.027 4.640 0.000 0.000 0.245 204 D C 0.014 176.338 176.300 0.040 0.000 1.120 204 D CA -0.175 53.849 54.000 0.040 0.000 0.890 204 D CB 0.458 41.294 40.800 0.061 0.000 1.201 204 D HN 0.186 nan 8.370 nan 0.000 0.433 205 L N 3.863 125.103 121.223 0.028 0.000 2.287 205 L HA 0.399 4.739 4.340 0.000 0.000 0.287 205 L C -1.033 175.858 176.870 0.035 0.000 1.022 205 L CA -0.455 54.395 54.840 0.017 0.000 0.814 205 L CB 0.605 42.662 42.059 -0.003 0.000 1.217 205 L HN 0.246 nan 8.230 nan 0.000 0.420 206 I N 5.982 126.588 120.570 0.059 0.000 2.562 206 I HA 0.510 4.680 4.170 0.000 0.000 0.301 206 I C -0.189 175.949 176.117 0.036 0.000 1.003 206 I CA -0.447 60.907 61.300 0.090 0.000 1.127 206 I CB 1.923 40.073 38.000 0.250 0.000 1.304 206 I HN 0.282 nan 8.210 nan 0.000 0.446 207 I N 5.574 126.144 120.570 0.000 0.000 2.500 207 I HA 0.280 4.450 4.170 0.000 0.000 0.286 207 I C -0.622 175.428 176.117 -0.111 0.000 1.063 207 I CA -0.665 60.597 61.300 -0.063 0.000 1.062 207 I CB 1.802 39.735 38.000 -0.112 0.000 1.223 207 I HN 0.287 nan 8.210 nan 0.000 0.435 208 V N 2.949 122.824 119.914 -0.064 0.000 2.370 208 V HA 0.861 4.981 4.120 0.000 0.000 0.279 208 V C 0.493 176.488 176.094 -0.165 0.000 1.029 208 V CA -0.690 61.559 62.300 -0.086 0.000 0.870 208 V CB 1.192 33.069 31.823 0.090 0.000 0.984 208 V HN 0.784 nan 8.190 nan 0.000 0.451 209 A N 4.479 127.121 122.820 -0.296 0.000 2.279 209 A HA 0.880 5.200 4.320 0.000 0.000 0.306 209 A C 0.603 178.137 177.584 -0.084 0.000 1.300 209 A CA 0.188 52.095 52.037 -0.216 0.000 0.925 209 A CB 0.364 19.166 19.000 -0.331 0.000 1.152 209 A HN 1.737 nan 8.150 nan 0.000 0.544 210 A N 2.874 125.646 122.820 -0.080 0.000 2.621 210 A HA 0.947 5.267 4.320 0.000 0.000 0.267 210 A C 0.834 178.384 177.584 -0.057 0.000 1.506 210 A CA -0.313 51.684 52.037 -0.066 0.000 0.873 210 A CB 0.658 19.631 19.000 -0.045 0.000 1.577 210 A HN 0.862 nan 8.150 nan 0.000 0.536 211 R N -2.187 118.281 120.500 -0.053 0.000 3.808 211 R HA 0.322 4.662 4.340 0.000 0.000 0.256 211 R C -2.993 173.295 176.300 -0.020 0.000 0.977 211 R CA -1.033 55.036 56.100 -0.053 0.000 0.804 211 R CB -0.143 30.095 30.300 -0.104 0.000 1.731 211 R HN 0.472 nan 8.270 nan 0.000 0.393 212 P HA 0.060 nan 4.420 nan 0.000 0.268 212 P C -0.977 176.326 177.300 0.005 0.000 1.205 212 P CA 0.677 63.778 63.100 0.002 0.000 0.771 212 P CB 0.526 32.221 31.700 -0.009 0.000 0.858 213 S N 1.763 117.481 115.700 0.030 0.000 3.530 213 S HA -0.140 4.330 4.470 0.000 0.000 0.472 213 S C 0.076 174.700 174.600 0.040 0.000 0.818 213 S CA -0.046 58.175 58.200 0.036 0.000 1.367 213 S CB -0.939 62.275 63.200 0.022 0.000 0.912 213 S HN 0.431 nan 8.310 nan 0.000 0.672 214 V N 5.881 125.842 119.914 0.079 0.000 2.442 214 V HA 0.379 4.499 4.120 0.000 0.000 0.272 214 V C 1.619 177.766 176.094 0.090 0.000 0.989 214 V CA 1.515 63.872 62.300 0.095 0.000 1.123 214 V CB 0.023 31.967 31.823 0.202 0.000 1.008 214 V HN 0.961 nan 8.190 nan 0.000 0.469 215 G N 5.821 114.641 108.800 0.034 0.000 2.623 215 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 215 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 215 G C 1.319 176.301 174.900 0.136 0.000 1.138 215 G CA 0.446 45.580 45.100 0.057 0.000 0.794 215 G HN 0.840 nan 8.290 nan 0.000 0.535 216 K N 0.564 121.023 120.400 0.099 0.000 2.211 216 K HA -0.109 4.211 4.320 0.000 0.000 0.204 216 K C 1.944 178.679 176.600 0.226 0.000 1.047 216 K CA 1.736 58.127 56.287 0.174 0.000 0.935 216 K CB -0.717 31.839 32.500 0.093 0.000 0.728 216 K HN 0.150 nan 8.250 nan 0.000 0.452 217 T N 1.496 116.160 114.554 0.184 0.000 2.622 217 T HA -0.126 4.224 4.350 0.000 0.000 0.266 217 T C 2.124 176.911 174.700 0.144 0.000 1.047 217 T CA 1.839 64.031 62.100 0.153 0.000 1.159 217 T CB -0.433 68.512 68.868 0.129 0.000 0.863 217 T HN 0.509 nan 8.240 nan 0.000 0.422 218 A N 1.186 124.120 122.820 0.190 0.000 1.865 218 A HA -0.067 4.253 4.320 0.000 0.000 0.217 218 A C 2.064 179.766 177.584 0.195 0.000 1.191 218 A CA 1.709 53.852 52.037 0.178 0.000 0.623 218 A CB -1.129 18.037 19.000 0.276 0.000 0.826 218 A HN 0.478 nan 8.150 nan 0.000 0.444 219 F N 1.096 121.150 119.950 0.174 0.000 2.126 219 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 219 F C 2.469 178.298 175.800 0.048 0.000 1.096 219 F CA 1.333 59.422 58.000 0.147 0.000 1.255 219 F CB -0.457 38.634 39.000 0.152 0.000 0.997 219 F HN 0.243 nan 8.300 nan 0.000 0.479 220 A N 0.601 123.437 122.820 0.027 0.000 1.930 220 A HA -0.095 4.225 4.320 0.000 0.000 0.217 220 A C 2.029 179.511 177.584 -0.170 0.000 1.175 220 A CA 1.733 53.697 52.037 -0.121 0.000 0.627 220 A CB -1.261 17.753 19.000 0.023 0.000 0.815 220 A HN 0.590 nan 8.150 nan 0.000 0.443 221 L N -1.905 119.260 121.223 -0.098 0.000 2.395 221 L HA 0.132 4.472 4.340 0.000 0.000 0.218 221 L C 1.409 178.175 176.870 -0.174 0.000 1.130 221 L CA 1.851 56.624 54.840 -0.112 0.000 0.826 221 L CB -1.039 40.982 42.059 -0.064 0.000 0.941 221 L HN 0.291 nan 8.230 nan 0.000 0.451 222 N N 0.404 118.973 118.700 -0.218 0.000 2.135 222 N HA -0.071 4.669 4.740 0.000 0.000 0.186 222 N C 1.736 177.074 175.510 -0.286 0.000 1.027 222 N CA 1.102 53.984 53.050 -0.280 0.000 0.849 222 N CB -0.041 38.271 38.487 -0.293 0.000 1.002 222 N HN 0.250 nan 8.380 nan 0.000 0.425 223 I N 1.757 122.101 120.570 -0.377 0.000 2.264 223 I HA -0.205 3.965 4.170 0.000 0.000 0.248 223 I C 2.519 178.463 176.117 -0.288 0.000 1.111 223 I CA 0.801 61.869 61.300 -0.387 0.000 1.382 223 I CB -1.507 36.154 38.000 -0.565 0.000 1.060 223 I HN 0.095 nan 8.210 nan 0.000 0.418 224 A N 1.429 124.100 122.820 -0.248 0.000 1.851 224 A HA -0.272 4.048 4.320 0.000 0.000 0.216 224 A C 2.308 179.807 177.584 -0.142 0.000 1.195 224 A CA 2.202 54.135 52.037 -0.174 0.000 0.622 224 A CB -0.907 18.015 19.000 -0.130 0.000 0.831 224 A HN 0.651 nan 8.150 nan 0.000 0.444 225 Q N -0.923 118.791 119.800 -0.143 0.000 2.079 225 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 225 Q C 1.622 177.557 176.000 -0.109 0.000 0.974 225 Q CA 1.656 57.387 55.803 -0.119 0.000 0.840 225 Q CB -0.551 28.114 28.738 -0.122 0.000 0.898 225 Q HN 0.525 nan 8.270 nan 0.000 0.430 226 N N 0.646 119.267 118.700 -0.130 0.000 2.192 226 N HA -0.115 4.625 4.740 0.000 0.000 0.188 226 N C 1.331 176.786 175.510 -0.092 0.000 1.013 226 N CA 1.423 54.409 53.050 -0.105 0.000 0.863 226 N CB -0.066 38.346 38.487 -0.125 0.000 0.990 226 N HN 0.136 nan 8.380 nan 0.000 0.430 227 V N -0.534 119.314 119.914 -0.110 0.000 3.649 227 V HA 0.224 4.344 4.120 0.000 0.000 0.275 227 V C 1.492 177.549 176.094 -0.062 0.000 1.281 227 V CA 0.942 63.189 62.300 -0.088 0.000 1.143 227 V CB -0.229 31.522 31.823 -0.121 0.000 0.892 227 V HN 0.306 nan 8.190 nan 0.000 0.441 228 A N -0.449 122.332 122.820 -0.066 0.000 1.984 228 A HA 0.074 4.394 4.320 0.000 0.000 0.203 228 A C 2.216 179.774 177.584 -0.044 0.000 1.292 228 A CA 1.209 53.214 52.037 -0.054 0.000 0.782 228 A CB -0.168 18.790 19.000 -0.069 0.000 0.924 228 A HN 0.389 nan 8.150 nan 0.000 0.475 229 T N 0.513 115.040 114.554 -0.046 0.000 2.735 229 T HA -0.037 4.313 4.350 0.000 0.000 0.256 229 T C 1.996 176.685 174.700 -0.017 0.000 1.042 229 T CA 1.656 63.737 62.100 -0.031 0.000 1.147 229 T CB -0.161 68.690 68.868 -0.028 0.000 0.865 229 T HN 0.258 nan 8.240 nan 0.000 0.421 230 K N 0.948 121.338 120.400 -0.017 0.000 1.965 230 K HA 0.058 4.378 4.320 0.000 0.000 0.214 230 K C 1.582 178.184 176.600 0.002 0.000 1.046 230 K CA 1.005 57.290 56.287 -0.003 0.000 0.944 230 K CB -0.840 31.656 32.500 -0.008 0.000 0.726 230 K HN 0.200 nan 8.250 nan 0.000 0.441 231 T N -0.166 114.386 114.554 -0.003 0.000 2.847 231 T HA 0.147 4.497 4.350 0.000 0.000 0.279 231 T C 0.192 174.894 174.700 0.003 0.000 0.984 231 T CA -0.510 61.593 62.100 0.006 0.000 0.988 231 T CB 0.435 69.308 68.868 0.008 0.000 1.040 231 T HN 0.067 nan 8.240 nan 0.000 0.528 232 N N 1.932 120.639 118.700 0.010 0.000 2.378 232 N HA 0.164 4.904 4.740 0.000 0.000 0.243 232 N C -0.429 175.093 175.510 0.021 0.000 1.137 232 N CA -0.050 53.008 53.050 0.013 0.000 0.862 232 N CB 0.217 38.714 38.487 0.016 0.000 1.116 232 N HN 0.455 nan 8.380 nan 0.000 0.499 233 E N 0.176 120.386 120.200 0.017 0.000 2.319 233 E HA 0.183 4.533 4.350 0.000 0.000 0.268 233 E C -0.362 176.263 176.600 0.042 0.000 1.050 233 E CA -0.249 56.166 56.400 0.026 0.000 0.878 233 E CB 0.888 30.596 29.700 0.014 0.000 1.066 233 E HN 0.150 nan 8.360 nan 0.000 0.406 234 N N 1.431 120.176 118.700 0.075 0.000 2.439 234 N HA 0.109 4.849 4.740 0.000 0.000 0.249 234 N C -0.859 174.720 175.510 0.115 0.000 1.003 234 N CA -0.162 52.974 53.050 0.144 0.000 0.942 234 N CB 1.590 40.210 38.487 0.222 0.000 1.115 234 N HN 0.134 nan 8.380 nan 0.000 0.505 235 V N 2.347 122.320 119.914 0.097 0.000 2.333 235 V HA 0.567 4.687 4.120 0.000 0.000 0.274 235 V C -0.089 176.079 176.094 0.124 0.000 1.028 235 V CA -0.710 61.628 62.300 0.063 0.000 0.851 235 V CB 0.385 32.202 31.823 -0.009 0.000 1.000 235 V HN 0.663 nan 8.190 nan 0.000 0.456 236 A N 8.256 131.167 122.820 0.151 0.000 2.362 236 A HA 0.671 4.991 4.320 0.000 0.000 0.276 236 A C -0.299 177.431 177.584 0.243 0.000 1.153 236 A CA -0.384 51.788 52.037 0.225 0.000 0.813 236 A CB 0.477 19.640 19.000 0.271 0.000 1.081 236 A HN 0.894 nan 8.150 nan 0.000 0.507 237 I N 3.643 124.355 120.570 0.237 0.000 2.439 237 I HA 0.396 4.566 4.170 0.000 0.000 0.285 237 I C -1.481 174.822 176.117 0.310 0.000 1.021 237 I CA -0.861 60.581 61.300 0.237 0.000 1.091 237 I CB 0.789 38.844 38.000 0.091 0.000 1.242 237 I HN 0.631 nan 8.210 nan 0.000 0.439 238 F N 5.982 125.937 119.950 0.009 0.000 2.368 238 F HA 0.188 4.715 4.527 0.000 0.000 0.362 238 F C 1.029 176.839 175.800 0.017 0.000 1.137 238 F CA -0.489 57.519 58.000 0.014 0.000 1.161 238 F CB 1.201 40.209 39.000 0.015 0.000 1.265 238 F HN 0.483 nan 8.300 nan 0.000 0.530 239 S N 6.152 121.936 115.700 0.140 0.000 2.567 239 S HA 0.275 4.745 4.470 0.000 0.000 0.262 239 S C 0.887 175.525 174.600 0.063 0.000 1.237 239 S CA -0.860 57.395 58.200 0.091 0.000 1.093 239 S CB -0.074 63.153 63.200 0.045 0.000 1.095 239 S HN 0.696 nan 8.310 nan 0.000 0.489 240 L N 1.707 122.983 121.223 0.089 0.000 2.599 240 L HA 0.402 4.742 4.340 0.000 0.000 0.230 240 L C 1.751 178.625 176.870 0.007 0.000 1.141 240 L CA 0.399 55.274 54.840 0.057 0.000 0.877 240 L CB -0.308 41.807 42.059 0.093 0.000 1.009 240 L HN 0.484 nan 8.230 nan 0.000 0.447 241 E N 2.084 122.272 120.200 -0.019 0.000 2.035 241 E HA 0.057 4.407 4.350 0.000 0.000 0.191 241 E C 1.091 177.652 176.600 -0.065 0.000 0.966 241 E CA 0.678 57.021 56.400 -0.095 0.000 0.823 241 E CB -0.024 29.565 29.700 -0.185 0.000 0.791 241 E HN 0.504 nan 8.360 nan 0.000 0.459 242 M N 0.550 120.123 119.600 -0.044 0.000 2.444 242 M HA 0.443 4.923 4.480 0.000 0.000 0.319 242 M C 0.072 176.359 176.300 -0.022 0.000 1.183 242 M CA -0.825 54.455 55.300 -0.032 0.000 1.032 242 M CB 1.514 34.098 32.600 -0.026 0.000 1.569 242 M HN 0.050 nan 8.290 nan 0.000 0.468 243 S N 1.366 117.053 115.700 -0.022 0.000 2.572 243 S HA 0.412 4.882 4.470 0.000 0.000 0.279 243 S C 1.090 175.678 174.600 -0.021 0.000 1.341 243 S CA -0.261 57.927 58.200 -0.021 0.000 1.043 243 S CB 1.019 64.208 63.200 -0.019 0.000 0.887 243 S HN 0.897 nan 8.310 nan 0.000 0.516 244 A N 2.157 124.962 122.820 -0.024 0.000 1.863 244 A HA -0.278 4.042 4.320 0.000 0.000 0.218 244 A C 2.265 179.835 177.584 -0.024 0.000 1.233 244 A CA 2.453 54.474 52.037 -0.027 0.000 0.655 244 A CB -1.723 17.259 19.000 -0.031 0.000 0.839 244 A HN 1.039 nan 8.150 nan 0.000 0.454 245 Q N -0.562 119.224 119.800 -0.022 0.000 2.173 245 Q HA -0.276 4.064 4.340 0.000 0.000 0.208 245 Q C 2.144 178.134 176.000 -0.017 0.000 0.989 245 Q CA 2.621 58.413 55.803 -0.019 0.000 0.872 245 Q CB -0.453 28.276 28.738 -0.015 0.000 0.909 245 Q HN 0.782 nan 8.270 nan 0.000 0.420 246 Q N -0.482 119.309 119.800 -0.016 0.000 2.020 246 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 246 Q C 2.197 178.188 176.000 -0.015 0.000 0.982 246 Q CA 1.640 57.435 55.803 -0.014 0.000 0.838 246 Q CB -0.295 28.435 28.738 -0.014 0.000 0.899 246 Q HN 0.593 nan 8.270 nan 0.000 0.423 247 L N 0.095 121.308 121.223 -0.016 0.000 1.990 247 L HA -0.239 4.101 4.340 0.000 0.000 0.213 247 L C 2.208 179.062 176.870 -0.026 0.000 1.072 247 L CA 1.672 56.501 54.840 -0.018 0.000 0.755 247 L CB -0.567 41.482 42.059 -0.016 0.000 0.889 247 L HN 0.098 nan 8.230 nan 0.000 0.432 248 V N -0.076 119.821 119.914 -0.028 0.000 2.219 248 V HA -0.399 3.721 4.120 0.000 0.000 0.248 248 V C 2.595 178.671 176.094 -0.029 0.000 1.053 248 V CA 2.550 64.829 62.300 -0.034 0.000 1.009 248 V CB -0.728 31.075 31.823 -0.033 0.000 0.636 248 V HN 0.666 nan 8.190 nan 0.000 0.445 249 M N -0.166 119.422 119.600 -0.020 0.000 2.149 249 M HA -0.139 4.341 4.480 0.000 0.000 0.261 249 M C 2.015 178.304 176.300 -0.019 0.000 1.064 249 M CA 1.781 57.073 55.300 -0.015 0.000 1.102 249 M CB -0.760 31.836 32.600 -0.007 0.000 1.369 249 M HN 0.077 nan 8.290 nan 0.000 0.408 250 R N -0.523 119.965 120.500 -0.020 0.000 2.127 250 R HA -0.094 4.246 4.340 0.000 0.000 0.238 250 R C 2.229 178.505 176.300 -0.039 0.000 1.134 250 R CA 1.670 57.757 56.100 -0.022 0.000 0.975 250 R CB -1.132 29.159 30.300 -0.015 0.000 0.865 250 R HN 0.595 nan 8.270 nan 0.000 0.447 251 M N -0.607 118.964 119.600 -0.047 0.000 2.349 251 M HA 0.003 4.483 4.480 0.000 0.000 0.266 251 M C 1.363 177.623 176.300 -0.066 0.000 1.076 251 M CA 1.171 56.428 55.300 -0.072 0.000 1.126 251 M CB 0.190 32.747 32.600 -0.072 0.000 1.392 251 M HN 0.055 nan 8.290 nan 0.000 0.440 252 L N -1.381 119.817 121.223 -0.041 0.000 2.068 252 L HA -0.185 4.155 4.340 0.000 0.000 0.204 252 L C 2.537 179.397 176.870 -0.018 0.000 1.076 252 L CA 0.758 55.583 54.840 -0.026 0.000 0.753 252 L CB -0.781 41.270 42.059 -0.013 0.000 0.910 252 L HN 0.424 nan 8.230 nan 0.000 0.439 253 C N 0.063 119.352 119.300 -0.018 0.000 2.437 253 C HA 0.035 4.495 4.460 0.000 0.000 0.283 253 C C 2.929 177.911 174.990 -0.013 0.000 1.424 253 C CA 0.462 59.473 59.018 -0.011 0.000 1.782 253 C CB -0.825 26.907 27.740 -0.013 0.000 1.833 253 C HN 0.530 nan 8.230 nan 0.000 0.532 254 A N -0.623 122.172 122.820 -0.041 0.000 1.897 254 A HA -0.037 4.283 4.320 0.000 0.000 0.215 254 A C 1.725 179.287 177.584 -0.036 0.000 1.181 254 A CA 1.154 53.142 52.037 -0.083 0.000 0.620 254 A CB -0.373 18.528 19.000 -0.165 0.000 0.821 254 A HN 0.577 nan 8.150 nan 0.000 0.443 255 E N 0.522 120.706 120.200 -0.027 0.000 2.597 255 E HA 0.416 4.766 4.350 0.000 0.000 0.235 255 E C -0.600 176.038 176.600 0.063 0.000 1.155 255 E CA 0.219 56.650 56.400 0.052 0.000 1.199 255 E CB -0.583 29.114 29.700 -0.004 0.000 1.409 255 E HN 0.708 nan 8.360 nan 0.000 0.453 256 G N 2.940 111.786 108.800 0.077 0.000 3.152 256 G HA2 -0.188 3.772 3.960 0.000 0.000 0.666 256 G HA3 -0.188 3.772 3.960 0.000 0.000 0.666 256 G C -0.683 174.231 174.900 0.023 0.000 1.205 256 G CA -1.103 44.023 45.100 0.043 0.000 1.178 256 G HN 0.347 nan 8.290 nan 0.000 0.510 257 N N -0.253 118.456 118.700 0.016 0.000 2.386 257 N HA 0.508 5.248 4.740 0.000 0.000 0.273 257 N C 0.974 176.476 175.510 -0.014 0.000 1.331 257 N CA 1.965 55.014 53.050 -0.001 0.000 0.891 257 N CB 0.431 38.913 38.487 -0.008 0.000 1.139 257 N HN 1.838 nan 8.380 nan 0.000 0.487 266 G N 1.224 110.015 108.800 -0.014 0.000 2.394 266 G HA2 0.037 3.997 3.960 0.000 0.000 0.214 266 G HA3 0.037 3.997 3.960 0.000 0.000 0.214 266 G C 1.190 176.086 174.900 -0.007 0.000 1.176 266 G CA 0.708 45.804 45.100 -0.008 0.000 0.786 266 G HN 0.543 nan 8.290 nan 0.000 0.533 267 K N -0.084 120.311 120.400 -0.009 0.000 2.596 267 K HA 0.292 4.612 4.320 0.000 0.000 0.211 267 K C -0.309 176.284 176.600 -0.011 0.000 1.046 267 K CA -0.422 55.862 56.287 -0.006 0.000 1.202 267 K CB -0.166 32.331 32.500 -0.006 0.000 0.925 267 K HN 0.093 nan 8.250 nan 0.000 0.486 268 L N -0.359 120.853 121.223 -0.018 0.000 2.416 268 L HA 0.277 4.617 4.340 0.000 0.000 0.263 268 L C 0.131 176.983 176.870 -0.030 0.000 1.065 268 L CA -0.001 54.820 54.840 -0.033 0.000 0.798 268 L CB 1.877 43.902 42.059 -0.056 0.000 1.267 268 L HN -0.157 nan 8.230 nan 0.000 0.467 269 T N 2.207 116.727 114.554 -0.057 0.000 2.934 269 T HA 0.422 4.772 4.350 0.000 0.000 0.328 269 T C -2.457 172.126 174.700 -0.195 0.000 1.068 269 T CA -0.846 61.218 62.100 -0.060 0.000 1.018 269 T CB 0.914 69.768 68.868 -0.024 0.000 1.009 269 T HN 0.393 nan 8.240 nan 0.000 0.471 270 P HA 0.413 nan 4.420 nan 0.000 0.278 270 P C 0.289 176.903 177.300 -1.142 0.000 1.238 270 P CA -0.276 62.461 63.100 -0.606 0.000 0.794 270 P CB 2.006 33.370 31.700 -0.560 0.000 0.955 271 E N 0.632 120.354 120.200 -0.797 0.000 2.244 271 E HA -0.009 4.341 4.350 0.000 0.000 0.196 271 E C -0.020 176.249 176.600 -0.551 0.000 0.939 271 E CA 0.786 56.742 56.400 -0.740 0.000 0.884 271 E CB -0.272 29.236 29.700 -0.319 0.000 0.850 271 E HN 0.267 nan 8.360 nan 0.000 0.481 272 D N 0.717 120.891 120.400 -0.376 0.000 2.896 272 D HA 0.041 4.681 4.640 0.000 0.000 0.240 272 D C 0.223 176.476 176.300 -0.078 0.000 1.193 272 D CA -0.162 53.753 54.000 -0.142 0.000 0.983 272 D CB -0.416 40.330 40.800 -0.089 0.000 1.074 272 D HN 0.297 nan 8.370 nan 0.000 0.496 273 W N 0.681 121.979 121.300 -0.003 0.000 2.374 273 W HA -0.080 4.580 4.660 -0.000 0.000 0.288 273 W C 1.990 178.507 176.519 -0.004 0.000 1.218 273 W CA 0.888 58.231 57.345 -0.004 0.000 1.245 273 W CB -0.618 28.840 29.460 -0.004 0.000 1.126 273 W HN 0.290 nan 8.180 nan 0.000 0.545 274 G N 0.698 109.655 108.800 0.260 0.000 2.446 274 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 274 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 274 G C 1.563 176.517 174.900 0.090 0.000 1.168 274 G CA 1.228 46.416 45.100 0.146 0.000 0.771 274 G HN 0.178 nan 8.290 nan 0.000 0.551 275 K N -0.649 119.789 120.400 0.063 0.000 2.218 275 K HA -0.004 4.316 4.320 0.000 0.000 0.205 275 K C 2.239 178.861 176.600 0.037 0.000 1.046 275 K CA 0.749 57.056 56.287 0.033 0.000 0.933 275 K CB -0.184 32.321 32.500 0.007 0.000 0.728 275 K HN 0.300 nan 8.250 nan 0.000 0.454 276 L N -0.156 121.102 121.223 0.057 0.000 2.375 276 L HA -0.022 4.318 4.340 0.000 0.000 0.215 276 L C 1.568 178.474 176.870 0.060 0.000 1.108 276 L CA 1.293 56.167 54.840 0.057 0.000 0.830 276 L CB 0.067 42.174 42.059 0.080 0.000 0.959 276 L HN 0.085 nan 8.230 nan 0.000 0.457 277 T N -1.167 113.430 114.554 0.072 0.000 2.937 277 T HA -0.130 4.220 4.350 0.000 0.000 0.260 277 T C 1.789 176.509 174.700 0.034 0.000 1.051 277 T CA 1.387 63.519 62.100 0.053 0.000 1.141 277 T CB -0.139 68.764 68.868 0.059 0.000 0.879 277 T HN 0.296 nan 8.240 nan 0.000 0.459 278 M N 1.333 120.954 119.600 0.035 0.000 2.117 278 M HA -0.060 4.420 4.480 0.000 0.000 0.262 278 M C 2.374 178.686 176.300 0.020 0.000 1.065 278 M CA 1.671 56.986 55.300 0.026 0.000 1.114 278 M CB -0.248 32.368 32.600 0.027 0.000 1.361 278 M HN 0.311 nan 8.290 nan 0.000 0.408 279 A N 0.178 123.010 122.820 0.021 0.000 1.872 279 A HA -0.158 4.162 4.320 0.000 0.000 0.214 279 A C 2.151 179.737 177.584 0.004 0.000 1.187 279 A CA 1.607 53.651 52.037 0.012 0.000 0.614 279 A CB -0.716 18.291 19.000 0.011 0.000 0.826 279 A HN 0.592 nan 8.150 nan 0.000 0.442 280 M N -0.524 119.082 119.600 0.009 0.000 2.106 280 M HA -0.184 4.296 4.480 0.000 0.000 0.259 280 M C 2.199 178.496 176.300 -0.005 0.000 1.068 280 M CA 1.718 57.019 55.300 0.002 0.000 1.100 280 M CB -0.575 32.032 32.600 0.012 0.000 1.351 280 M HN 0.558 nan 8.290 nan 0.000 0.404 281 G N -1.297 107.504 108.800 0.001 0.000 2.394 281 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 281 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 281 G C 1.452 176.347 174.900 -0.007 0.000 1.176 281 G CA 0.998 46.096 45.100 -0.003 0.000 0.786 281 G HN 0.479 nan 8.290 nan 0.000 0.533 282 S N 0.149 115.847 115.700 -0.004 0.000 2.393 282 S HA -0.184 4.286 4.470 0.000 0.000 0.234 282 S C 2.076 176.665 174.600 -0.019 0.000 1.064 282 S CA 1.504 59.701 58.200 -0.006 0.000 1.088 282 S CB -0.266 62.933 63.200 -0.001 0.000 0.939 282 S HN 0.099 nan 8.310 nan 0.000 0.448 283 L N 1.784 122.991 121.223 -0.027 0.000 2.650 283 L HA 0.265 4.605 4.340 0.000 0.000 0.235 283 L C 2.239 179.081 176.870 -0.047 0.000 1.149 283 L CA 0.822 55.636 54.840 -0.043 0.000 0.887 283 L CB -0.956 41.072 42.059 -0.052 0.000 1.021 283 L HN 0.316 nan 8.230 nan 0.000 0.441 284 S N -0.036 115.643 115.700 -0.034 0.000 2.399 284 S HA -0.174 4.296 4.470 0.000 0.000 0.231 284 S C 1.941 176.517 174.600 -0.039 0.000 1.022 284 S CA 1.324 59.504 58.200 -0.034 0.000 0.983 284 S CB -0.114 63.073 63.200 -0.022 0.000 0.803 284 S HN 0.568 nan 8.310 nan 0.000 0.480 285 N N 1.594 120.273 118.700 -0.035 0.000 2.166 285 N HA -0.042 4.698 4.740 0.000 0.000 0.186 285 N C 1.368 176.844 175.510 -0.056 0.000 1.019 285 N CA 1.037 54.066 53.050 -0.035 0.000 0.856 285 N CB -0.849 37.622 38.487 -0.026 0.000 0.993 285 N HN 0.557 nan 8.380 nan 0.000 0.426 286 A N -0.355 122.420 122.820 -0.074 0.000 5.471 286 A HA -0.143 4.177 4.320 0.000 0.000 0.292 286 A C 1.367 178.874 177.584 -0.128 0.000 2.024 286 A CA 2.554 54.520 52.037 -0.118 0.000 0.716 286 A CB -1.716 17.193 19.000 -0.151 0.000 1.221 286 A HN 1.185 nan 8.150 nan 0.000 0.364 287 G N -2.500 106.178 108.800 -0.204 0.000 2.176 287 G HA2 -0.031 3.929 3.960 0.000 0.000 0.232 287 G HA3 -0.031 3.929 3.960 0.000 0.000 0.232 287 G C 0.091 174.885 174.900 -0.176 0.000 0.986 287 G CA 0.530 45.538 45.100 -0.154 0.000 0.643 287 G HN 1.681 nan 8.290 nan 0.000 0.522 288 I N 0.751 121.157 120.570 -0.272 0.000 2.378 288 I HA 0.465 4.635 4.170 0.000 0.000 0.291 288 I C -0.527 175.418 176.117 -0.287 0.000 0.992 288 I CA -1.204 59.997 61.300 -0.166 0.000 1.154 288 I CB 1.260 39.198 38.000 -0.104 0.000 1.315 288 I HN 0.034 nan 8.210 nan 0.000 0.448 289 Y N 6.718 127.007 120.300 -0.019 0.000 2.417 289 Y HA 0.387 4.937 4.550 -0.000 0.000 0.336 289 Y C 0.124 175.997 175.900 -0.044 0.000 0.961 289 Y CA -0.638 57.443 58.100 -0.032 0.000 1.215 289 Y CB 1.082 39.526 38.460 -0.027 0.000 1.120 289 Y HN 0.379 nan 8.280 nan 0.000 0.499 290 I N 3.866 124.454 120.570 0.031 0.000 2.385 290 I HA 0.261 4.431 4.170 0.000 0.000 0.294 290 I C -0.896 175.178 176.117 -0.071 0.000 0.988 290 I CA -0.152 61.140 61.300 -0.014 0.000 1.265 290 I CB 1.297 39.281 38.000 -0.027 0.000 1.388 290 I HN 0.702 nan 8.210 nan 0.000 0.480 291 D N 4.906 125.217 120.400 -0.147 0.000 2.787 291 D HA 0.319 4.959 4.640 0.000 0.000 0.246 291 D C 0.014 176.220 176.300 -0.158 0.000 1.150 291 D CA -0.380 53.477 54.000 -0.238 0.000 0.864 291 D CB 1.577 42.046 40.800 -0.551 0.000 1.481 291 D HN 0.573 nan 8.370 nan 0.000 0.509 292 D N 1.633 121.972 120.400 -0.103 0.000 2.500 292 D HA 0.013 4.653 4.640 0.000 0.000 0.218 292 D C 0.418 176.698 176.300 -0.034 0.000 1.140 292 D CA -0.117 53.855 54.000 -0.047 0.000 0.830 292 D CB -0.329 40.452 40.800 -0.032 0.000 1.055 292 D HN 0.318 nan 8.370 nan 0.000 0.512 293 T N 3.047 117.570 114.554 -0.052 0.000 2.656 293 T HA 0.068 4.418 4.350 0.000 0.000 0.263 293 T C -2.348 172.352 174.700 0.001 0.000 1.017 293 T CA -0.777 61.306 62.100 -0.028 0.000 1.216 293 T CB 0.021 68.867 68.868 -0.036 0.000 0.989 293 T HN -0.041 nan 8.240 nan 0.000 0.507 294 P HA 0.067 nan 4.420 nan 0.000 0.266 294 P C 0.239 177.557 177.300 0.029 0.000 1.193 294 P CA 0.158 63.268 63.100 0.017 0.000 0.770 294 P CB 0.268 31.969 31.700 0.002 0.000 0.836 295 S N -0.008 115.716 115.700 0.041 0.000 3.477 295 S HA -0.227 4.243 4.470 0.000 0.000 0.371 295 S C 0.451 175.082 174.600 0.051 0.000 0.965 295 S CA 0.195 58.423 58.200 0.046 0.000 1.239 295 S CB -1.701 61.518 63.200 0.032 0.000 0.918 295 S HN 0.546 nan 8.310 nan 0.000 0.498 296 I N 1.516 122.130 120.570 0.074 0.000 2.588 296 I HA 0.145 4.315 4.170 0.000 0.000 0.283 296 I C 0.827 176.993 176.117 0.081 0.000 1.119 296 I CA -0.516 60.836 61.300 0.086 0.000 1.419 296 I CB 0.454 38.542 38.000 0.146 0.000 1.394 296 I HN 0.269 nan 8.210 nan 0.000 0.562 297 R N 5.639 126.178 120.500 0.064 0.000 2.489 297 R HA 0.008 4.348 4.340 0.000 0.000 0.287 297 R C 1.078 177.413 176.300 0.058 0.000 1.053 297 R CA -0.090 56.040 56.100 0.049 0.000 1.036 297 R CB 0.962 31.285 30.300 0.037 0.000 0.966 297 R HN 0.743 nan 8.270 nan 0.000 0.432 298 V N 2.809 122.744 119.914 0.035 0.000 2.453 298 V HA -0.288 3.832 4.120 0.000 0.000 0.252 298 V C 2.242 178.348 176.094 0.020 0.000 1.068 298 V CA 2.621 64.931 62.300 0.015 0.000 1.070 298 V CB -0.115 31.703 31.823 -0.007 0.000 0.664 298 V HN 0.935 nan 8.190 nan 0.000 0.461 299 S N -0.053 115.662 115.700 0.025 0.000 2.359 299 S HA -0.238 4.232 4.470 0.000 0.000 0.224 299 S C 1.706 176.334 174.600 0.045 0.000 1.035 299 S CA 2.036 60.251 58.200 0.025 0.000 1.018 299 S CB -0.592 62.620 63.200 0.021 0.000 0.876 299 S HN 0.820 nan 8.310 nan 0.000 0.448 300 D N 0.582 121.022 120.400 0.067 0.000 2.269 300 D HA -0.003 4.637 4.640 0.000 0.000 0.208 300 D C 1.771 178.179 176.300 0.180 0.000 0.963 300 D CA 0.630 54.687 54.000 0.094 0.000 0.864 300 D CB -0.278 40.570 40.800 0.081 0.000 0.936 300 D HN 0.422 nan 8.370 nan 0.000 0.505 301 I N 0.927 121.616 120.570 0.197 0.000 2.315 301 I HA -0.190 3.980 4.170 0.000 0.000 0.248 301 I C 2.539 178.724 176.117 0.112 0.000 1.117 301 I CA 0.896 62.349 61.300 0.256 0.000 1.404 301 I CB -0.142 37.802 38.000 -0.095 0.000 1.071 301 I HN -0.115 nan 8.210 nan 0.000 0.419 302 R N 0.758 121.285 120.500 0.045 0.000 2.055 302 R HA -0.114 4.226 4.340 0.000 0.000 0.228 302 R C 2.358 178.686 176.300 0.047 0.000 1.143 302 R CA 1.520 57.632 56.100 0.020 0.000 0.945 302 R CB -0.385 29.916 30.300 0.001 0.000 0.841 302 R HN 0.305 nan 8.270 nan 0.000 0.429 303 A N 1.412 124.262 122.820 0.050 0.000 1.877 303 A HA -0.179 4.141 4.320 0.000 0.000 0.216 303 A C 2.060 179.672 177.584 0.048 0.000 1.186 303 A CA 1.730 53.790 52.037 0.038 0.000 0.620 303 A CB -0.389 18.629 19.000 0.029 0.000 0.822 303 A HN 0.379 nan 8.150 nan 0.000 0.443 304 K N -1.094 119.354 120.400 0.081 0.000 2.002 304 K HA -0.167 4.153 4.320 0.000 0.000 0.209 304 K C 2.139 178.792 176.600 0.089 0.000 1.048 304 K CA 1.405 57.731 56.287 0.066 0.000 0.930 304 K CB -0.662 31.876 32.500 0.063 0.000 0.714 304 K HN 0.512 nan 8.250 nan 0.000 0.438 305 C N 0.945 120.367 119.300 0.203 0.000 2.403 305 C HA -0.132 4.328 4.460 0.000 0.000 0.277 305 C C 2.775 177.799 174.990 0.057 0.000 1.248 305 C CA 0.990 60.115 59.018 0.178 0.000 1.762 305 C CB -0.721 27.117 27.740 0.162 0.000 2.014 305 C HN 0.388 nan 8.230 nan 0.000 0.486 306 R N -0.204 120.318 120.500 0.036 0.000 2.073 306 R HA -0.060 4.280 4.340 0.000 0.000 0.229 306 R C 2.487 178.780 176.300 -0.011 0.000 1.120 306 R CA 1.049 57.153 56.100 0.007 0.000 0.967 306 R CB -0.347 29.956 30.300 0.006 0.000 0.862 306 R HN 0.265 nan 8.270 nan 0.000 0.436 307 R N 1.224 121.717 120.500 -0.012 0.000 2.096 307 R HA -0.141 4.199 4.340 0.000 0.000 0.240 307 R C 2.067 178.330 176.300 -0.060 0.000 1.139 307 R CA 1.621 57.703 56.100 -0.031 0.000 0.952 307 R CB -1.112 29.170 30.300 -0.030 0.000 0.854 307 R HN 0.387 nan 8.270 nan 0.000 0.436 308 L N 0.502 121.675 121.223 -0.083 0.000 2.012 308 L HA -0.252 4.088 4.340 0.000 0.000 0.210 308 L C 2.430 179.228 176.870 -0.119 0.000 1.073 308 L CA 2.135 56.880 54.840 -0.159 0.000 0.748 308 L CB -0.414 41.523 42.059 -0.203 0.000 0.891 308 L HN 0.277 nan 8.230 nan 0.000 0.431 309 K N -0.509 119.851 120.400 -0.066 0.000 2.009 309 K HA -0.285 4.035 4.320 0.000 0.000 0.210 309 K C 2.037 178.614 176.600 -0.038 0.000 1.049 309 K CA 2.086 58.348 56.287 -0.042 0.000 0.929 309 K CB -0.080 32.408 32.500 -0.020 0.000 0.714 309 K HN 0.308 nan 8.250 nan 0.000 0.440 310 Q N 0.406 120.186 119.800 -0.034 0.000 2.364 310 Q HA -0.086 4.254 4.340 0.000 0.000 0.207 310 Q C 1.347 177.328 176.000 -0.032 0.000 0.970 310 Q CA 1.315 57.102 55.803 -0.027 0.000 0.888 310 Q CB 0.247 28.972 28.738 -0.021 0.000 0.951 310 Q HN 0.439 nan 8.270 nan 0.000 0.469 311 E N -1.501 118.669 120.200 -0.049 0.000 2.075 311 E HA 0.062 4.412 4.350 0.000 0.000 0.193 311 E C 1.567 178.138 176.600 -0.048 0.000 0.950 311 E CA 0.750 57.120 56.400 -0.050 0.000 0.859 311 E CB 0.010 29.669 29.700 -0.067 0.000 0.846 311 E HN 0.101 nan 8.360 nan 0.000 0.467 312 S N -0.987 114.666 115.700 -0.078 0.000 2.475 312 S HA 0.237 4.707 4.470 0.000 0.000 0.224 312 S C 0.340 174.923 174.600 -0.029 0.000 1.042 312 S CA 0.831 58.999 58.200 -0.054 0.000 0.935 312 S CB 0.535 63.678 63.200 -0.096 0.000 0.801 312 S HN 0.448 nan 8.310 nan 0.000 0.509 313 G N 1.030 109.803 108.800 -0.046 0.000 3.067 313 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 313 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 313 G C -0.470 174.425 174.900 -0.008 0.000 1.119 313 G CA -0.263 44.827 45.100 -0.017 0.000 0.790 313 G HN 0.347 nan 8.290 nan 0.000 0.605 314 L N 1.615 122.836 121.223 -0.003 0.000 2.635 314 L HA 0.787 5.127 4.340 0.000 0.000 0.144 314 L C 2.136 179.022 176.870 0.027 0.000 1.632 314 L CA 1.310 56.158 54.840 0.013 0.000 2.943 314 L CB 0.289 42.353 42.059 0.007 0.000 3.002 314 L HN 1.529 nan 8.230 nan 0.000 0.812 315 G N -1.164 107.648 108.800 0.020 0.000 4.444 315 G HA2 0.053 4.013 3.960 0.000 0.000 0.158 315 G HA3 0.053 4.013 3.960 0.000 0.000 0.158 315 G C -0.495 174.405 174.900 -0.000 0.000 1.789 315 G CA 0.267 45.375 45.100 0.014 0.000 0.886 315 G HN 0.478 nan 8.290 nan 0.000 0.284 316 M N -0.143 119.453 119.600 -0.007 0.000 2.562 316 M HA 0.800 5.280 4.480 0.000 0.000 0.281 316 M C -2.132 174.153 176.300 -0.025 0.000 1.195 316 M CA -0.846 54.435 55.300 -0.032 0.000 0.888 316 M CB 2.670 35.220 32.600 -0.082 0.000 1.731 316 M HN 0.219 nan 8.290 nan 0.000 0.493 317 V N 2.265 122.153 119.914 -0.044 0.000 2.604 317 V HA 0.775 4.895 4.120 0.000 0.000 0.305 317 V C -0.819 175.232 176.094 -0.071 0.000 1.043 317 V CA -0.679 61.598 62.300 -0.039 0.000 0.888 317 V CB 2.109 33.882 31.823 -0.085 0.000 0.995 317 V HN 0.748 nan 8.190 nan 0.000 0.429 318 V N 5.385 125.282 119.914 -0.028 0.000 2.448 318 V HA 0.517 4.637 4.120 0.000 0.000 0.295 318 V C -0.548 175.551 176.094 0.007 0.000 1.025 318 V CA -0.549 61.733 62.300 -0.031 0.000 0.859 318 V CB 1.813 33.619 31.823 -0.028 0.000 0.988 318 V HN 0.583 nan 8.190 nan 0.000 0.431 319 I N 3.276 123.832 120.570 -0.022 0.000 2.330 319 I HA 0.325 4.495 4.170 0.000 0.000 0.289 319 I C -0.091 176.068 176.117 0.070 0.000 1.001 319 I CA -0.425 60.882 61.300 0.010 0.000 1.193 319 I CB 1.344 39.305 38.000 -0.066 0.000 1.345 319 I HN 0.601 nan 8.210 nan 0.000 0.461 320 D N 7.370 127.845 120.400 0.126 0.000 2.402 320 D HA 0.220 4.860 4.640 0.000 0.000 0.235 320 D C -0.995 175.469 176.300 0.272 0.000 1.226 320 D CA 0.388 54.488 54.000 0.167 0.000 0.918 320 D CB -0.192 40.689 40.800 0.136 0.000 1.043 320 D HN 0.293 nan 8.370 nan 0.000 0.506 321 Y N 2.129 122.444 120.300 0.024 0.000 2.749 321 Y HA -0.212 4.338 4.550 0.000 0.000 0.028 321 Y C 0.392 176.298 175.900 0.010 0.000 2.015 321 Y CA -0.344 57.766 58.100 0.017 0.000 1.247 321 Y CB -0.784 37.689 38.460 0.021 0.000 1.919 321 Y HN 0.378 nan 8.280 nan 0.000 0.282 322 L N 2.909 124.098 121.223 -0.056 0.000 2.217 322 L HA -0.132 4.208 4.340 0.000 0.000 0.211 322 L C 1.437 178.301 176.870 -0.010 0.000 1.107 322 L CA 2.234 57.050 54.840 -0.039 0.000 0.783 322 L CB -0.208 41.802 42.059 -0.082 0.000 0.919 322 L HN 0.884 nan 8.230 nan 0.000 0.442 323 Q N 0.339 120.130 119.800 -0.014 0.000 2.049 323 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 323 Q C 2.215 178.271 176.000 0.094 0.000 0.971 323 Q CA 1.435 57.259 55.803 0.035 0.000 0.833 323 Q CB -0.532 28.226 28.738 0.033 0.000 0.896 323 Q HN 0.481 nan 8.270 nan 0.000 0.434 324 L N 0.104 121.434 121.223 0.179 0.000 2.450 324 L HA -0.207 4.133 4.340 0.000 0.000 0.225 324 L C 1.620 178.546 176.870 0.092 0.000 1.145 324 L CA 0.407 55.333 54.840 0.143 0.000 0.801 324 L CB -0.712 41.444 42.059 0.162 0.000 0.924 324 L HN 0.219 nan 8.230 nan 0.000 0.447 325 I N -0.868 119.750 120.570 0.079 0.000 2.113 325 I HA -0.234 3.936 4.170 0.000 0.000 0.238 325 I C 1.076 177.219 176.117 0.044 0.000 1.070 325 I CA 0.780 62.115 61.300 0.058 0.000 1.332 325 I CB -0.408 37.612 38.000 0.033 0.000 1.044 325 I HN 0.257 nan 8.210 nan 0.000 0.402 326 Q N 1.171 120.992 119.800 0.034 0.000 2.434 326 Q HA -0.156 4.184 4.340 0.000 0.000 0.366 326 Q C 0.334 176.347 176.000 0.022 0.000 1.398 326 Q CA 0.934 56.752 55.803 0.026 0.000 1.074 326 Q CB -2.098 26.658 28.738 0.029 0.000 1.236 326 Q HN 0.566 nan 8.270 nan 0.000 0.329 327 G N 1.636 110.446 108.800 0.015 0.000 2.313 327 G HA2 0.263 4.223 3.960 0.000 0.000 0.250 327 G HA3 0.263 4.223 3.960 0.000 0.000 0.250 327 G C 0.329 175.235 174.900 0.011 0.000 1.281 327 G CA -0.042 45.066 45.100 0.013 0.000 0.917 327 G HN 0.352 nan 8.290 nan 0.000 0.501 328 S N 0.519 116.226 115.700 0.012 0.000 2.641 328 S HA 0.821 5.291 4.470 0.000 0.000 0.261 328 S C 1.056 175.660 174.600 0.006 0.000 1.257 328 S CA 0.427 58.633 58.200 0.009 0.000 0.983 328 S CB 1.404 64.611 63.200 0.010 0.000 0.990 328 S HN 1.558 nan 8.310 nan 0.000 0.572 329 G N 0.453 109.255 108.800 0.005 0.000 2.451 329 G HA2 0.073 4.033 3.960 0.000 0.000 0.083 329 G HA3 0.073 4.033 3.960 0.000 0.000 0.083 329 G C -0.827 174.075 174.900 0.002 0.000 1.107 329 G CA -0.676 44.425 45.100 0.002 0.000 1.117 329 G HN 0.730 nan 8.290 nan 0.000 0.454 330 R N 0.758 121.259 120.500 0.000 0.000 2.896 330 R HA 0.408 4.748 4.340 0.000 0.000 0.258 330 R C 0.688 176.988 176.300 0.001 0.000 1.240 330 R CA 0.141 56.241 56.100 -0.000 0.000 1.109 330 R CB -0.471 29.828 30.300 -0.002 0.000 1.081 330 R HN 0.787 nan 8.270 nan 0.000 0.562 331 N N -0.032 118.668 118.700 0.000 0.000 2.356 331 N HA -0.106 4.634 4.740 0.000 0.000 0.252 331 N C 0.789 176.299 175.510 0.001 0.000 1.241 331 N CA -0.411 52.640 53.050 0.001 0.000 0.861 331 N CB 0.720 39.207 38.487 0.000 0.000 1.075 331 N HN 0.492 nan 8.380 nan 0.000 0.461 332 R N 1.965 122.467 120.500 0.003 0.000 2.082 332 R HA -0.218 4.122 4.340 0.000 0.000 0.234 332 R C -0.240 176.062 176.300 0.002 0.000 1.136 332 R CA 1.863 57.965 56.100 0.004 0.000 0.935 332 R CB -1.430 28.873 30.300 0.006 0.000 0.842 332 R HN 1.025 nan 8.270 nan 0.000 0.430 333 E N 1.117 121.319 120.200 0.002 0.000 2.252 333 E HA -0.289 4.061 4.350 0.000 0.000 0.199 333 E C -0.996 175.605 176.600 0.002 0.000 1.352 333 E CA 0.833 57.234 56.400 0.001 0.000 0.682 333 E CB -1.762 27.938 29.700 -0.000 0.000 1.142 333 E HN 0.583 nan 8.360 nan 0.000 0.367 334 N N 1.293 119.995 118.700 0.003 0.000 2.609 334 N HA -0.242 4.498 4.740 0.000 0.000 0.304 334 N C -0.968 174.544 175.510 0.004 0.000 1.284 334 N CA 1.525 54.577 53.050 0.004 0.000 0.702 334 N CB -0.011 38.478 38.487 0.004 0.000 1.002 334 N HN 0.494 nan 8.380 nan 0.000 0.535 335 R N 1.242 121.745 120.500 0.005 0.000 2.191 335 R HA -0.241 4.098 4.340 0.000 0.000 0.177 335 R C 0.945 177.245 176.300 0.001 0.000 0.541 335 R CA 1.761 57.863 56.100 0.003 0.000 0.502 335 R CB -0.804 29.498 30.300 0.004 0.000 1.643 335 R HN 0.871 nan 8.270 nan 0.000 0.542 336 Q N -1.031 118.769 119.800 0.000 0.000 1.793 336 Q HA 0.011 4.351 4.340 0.000 0.000 0.147 336 Q C 1.020 177.018 176.000 -0.003 0.000 0.581 336 Q CA -0.194 55.608 55.803 -0.001 0.000 0.884 336 Q CB -0.306 28.432 28.738 0.000 0.000 1.008 336 Q HN 0.467 nan 8.270 nan 0.000 0.245 337 Q N 0.939 120.738 119.800 -0.003 0.000 1.927 337 Q HA -0.237 4.103 4.340 0.000 0.000 0.210 337 Q C 1.286 177.283 176.000 -0.006 0.000 1.001 337 Q CA 2.082 57.882 55.803 -0.005 0.000 0.862 337 Q CB 0.005 28.740 28.738 -0.004 0.000 0.934 337 Q HN 0.159 nan 8.270 nan 0.000 0.420 338 E N -0.114 120.084 120.200 -0.003 0.000 2.153 338 E HA -0.115 4.235 4.350 0.000 0.000 0.194 338 E C 1.731 178.328 176.600 -0.004 0.000 0.988 338 E CA 0.496 56.894 56.400 -0.003 0.000 0.811 338 E CB -0.194 29.507 29.700 0.001 0.000 0.746 338 E HN 0.135 nan 8.360 nan 0.000 0.466 339 V N -0.345 119.567 119.914 -0.004 0.000 2.809 339 V HA -0.180 3.940 4.120 0.000 0.000 0.256 339 V C 1.753 177.839 176.094 -0.012 0.000 1.080 339 V CA 1.754 64.050 62.300 -0.007 0.000 1.102 339 V CB -0.092 31.727 31.823 -0.008 0.000 0.705 339 V HN 0.214 nan 8.190 nan 0.000 0.475 340 S N 0.175 115.868 115.700 -0.011 0.000 2.406 340 S HA -0.106 4.364 4.470 0.000 0.000 0.224 340 S C 1.742 176.332 174.600 -0.016 0.000 1.030 340 S CA 1.140 59.332 58.200 -0.013 0.000 0.958 340 S CB -0.104 63.090 63.200 -0.012 0.000 0.811 340 S HN 0.931 nan 8.310 nan 0.000 0.489 341 E N 0.708 120.900 120.200 -0.015 0.000 2.268 341 E HA -0.080 4.270 4.350 0.000 0.000 0.195 341 E C 1.547 178.137 176.600 -0.017 0.000 0.995 341 E CA 0.802 57.193 56.400 -0.016 0.000 0.836 341 E CB -0.245 29.447 29.700 -0.014 0.000 0.763 341 E HN 0.342 nan 8.360 nan 0.000 0.491 342 I N 1.402 121.963 120.570 -0.015 0.000 2.333 342 I HA -0.182 3.988 4.170 0.000 0.000 0.246 342 I C 2.570 178.672 176.117 -0.025 0.000 1.106 342 I CA 0.968 62.257 61.300 -0.018 0.000 1.411 342 I CB -0.354 37.638 38.000 -0.013 0.000 1.082 342 I HN 0.166 nan 8.210 nan 0.000 0.420 343 S N 1.469 117.154 115.700 -0.024 0.000 2.354 343 S HA -0.262 4.208 4.470 0.000 0.000 0.219 343 S C 2.269 176.853 174.600 -0.027 0.000 1.035 343 S CA 1.860 60.043 58.200 -0.028 0.000 1.037 343 S CB -0.345 62.841 63.200 -0.024 0.000 0.956 343 S HN 0.513 nan 8.310 nan 0.000 0.428 344 R N 0.358 120.844 120.500 -0.024 0.000 2.341 344 R HA 0.145 4.485 4.340 0.000 0.000 0.213 344 R C 1.980 178.264 176.300 -0.025 0.000 1.082 344 R CA 1.350 57.436 56.100 -0.024 0.000 1.017 344 R CB -0.512 29.773 30.300 -0.024 0.000 0.860 344 R HN 0.264 nan 8.270 nan 0.000 0.473 345 S N 0.967 116.651 115.700 -0.027 0.000 2.425 345 S HA 0.139 4.609 4.470 0.000 0.000 0.225 345 S C 1.761 176.338 174.600 -0.037 0.000 1.024 345 S CA 0.419 58.602 58.200 -0.028 0.000 0.951 345 S CB 0.008 63.193 63.200 -0.026 0.000 0.796 345 S HN 0.238 nan 8.310 nan 0.000 0.498 346 L N 0.923 122.120 121.223 -0.044 0.000 2.072 346 L HA 0.007 4.347 4.340 0.000 0.000 0.205 346 L C 2.670 179.513 176.870 -0.045 0.000 1.079 346 L CA 0.913 55.719 54.840 -0.058 0.000 0.752 346 L CB -0.335 41.686 42.059 -0.063 0.000 0.906 346 L HN 0.129 nan 8.230 nan 0.000 0.436 347 K N 0.706 121.086 120.400 -0.033 0.000 1.985 347 K HA -0.124 4.196 4.320 0.000 0.000 0.210 347 K C 2.116 178.704 176.600 -0.021 0.000 1.047 347 K CA 1.654 57.927 56.287 -0.023 0.000 0.932 347 K CB -0.324 32.166 32.500 -0.018 0.000 0.716 347 K HN 0.235 nan 8.250 nan 0.000 0.439 348 A N 1.635 124.443 122.820 -0.021 0.000 2.084 348 A HA -0.164 4.156 4.320 0.000 0.000 0.221 348 A C 2.207 179.779 177.584 -0.020 0.000 1.161 348 A CA 1.397 53.423 52.037 -0.018 0.000 0.653 348 A CB -0.468 18.522 19.000 -0.018 0.000 0.802 348 A HN 0.405 nan 8.150 nan 0.000 0.457 349 L N -1.108 120.098 121.223 -0.028 0.000 2.034 349 L HA 0.036 4.376 4.340 0.000 0.000 0.203 349 L C 2.746 179.597 176.870 -0.031 0.000 1.074 349 L CA 1.374 56.194 54.840 -0.034 0.000 0.748 349 L CB -0.496 41.531 42.059 -0.054 0.000 0.905 349 L HN 0.324 nan 8.230 nan 0.000 0.439 350 A N 0.051 122.851 122.820 -0.033 0.000 1.986 350 A HA -0.230 4.090 4.320 0.000 0.000 0.220 350 A C 2.341 179.919 177.584 -0.011 0.000 1.171 350 A CA 1.575 53.598 52.037 -0.024 0.000 0.640 350 A CB -0.593 18.396 19.000 -0.018 0.000 0.811 350 A HN 0.451 nan 8.150 nan 0.000 0.451 351 R N -0.664 119.831 120.500 -0.010 0.000 2.055 351 R HA -0.043 4.297 4.340 0.000 0.000 0.228 351 R C 1.724 178.022 176.300 -0.004 0.000 1.143 351 R CA 1.388 57.486 56.100 -0.004 0.000 0.945 351 R CB -0.583 29.715 30.300 -0.004 0.000 0.841 351 R HN 0.729 nan 8.270 nan 0.000 0.429 352 E N 0.624 120.820 120.200 -0.007 0.000 2.461 352 E HA -0.097 4.253 4.350 0.000 0.000 0.196 352 E C 0.728 177.324 176.600 -0.007 0.000 1.129 352 E CA 0.098 56.494 56.400 -0.006 0.000 0.902 352 E CB 0.197 29.892 29.700 -0.007 0.000 0.963 352 E HN 0.002 nan 8.360 nan 0.000 0.503 353 L N -0.132 121.087 121.223 -0.008 0.000 2.993 353 L HA 0.165 4.505 4.340 0.000 0.000 0.264 353 L C -0.388 176.481 176.870 -0.003 0.000 1.154 353 L CA 0.327 55.163 54.840 -0.008 0.000 0.972 353 L CB 0.583 42.633 42.059 -0.015 0.000 1.373 353 L HN -0.016 nan 8.230 nan 0.000 0.564 354 E N 0.663 120.863 120.200 0.000 0.000 2.222 354 E HA -0.163 4.187 4.350 0.000 0.000 0.189 354 E C -0.580 176.025 176.600 0.009 0.000 1.415 354 E CA 0.736 57.140 56.400 0.006 0.000 0.689 354 E CB -1.581 28.123 29.700 0.007 0.000 1.107 354 E HN 0.339 nan 8.360 nan 0.000 0.350 355 V N -4.000 115.919 119.914 0.008 0.000 3.264 355 V HA 0.744 4.864 4.120 0.000 0.000 0.294 355 V C -2.783 173.320 176.094 0.015 0.000 1.429 355 V CA -2.124 60.183 62.300 0.011 0.000 1.053 355 V CB 2.425 34.248 31.823 0.001 0.000 1.128 355 V HN 0.003 nan 8.190 nan 0.000 0.452 356 P HA 0.580 nan 4.420 nan 0.000 0.281 356 P C -1.187 176.111 177.300 -0.003 0.000 1.264 356 P CA -0.503 62.623 63.100 0.044 0.000 0.824 356 P CB 2.007 33.771 31.700 0.106 0.000 1.092 357 V N 2.560 122.476 119.914 0.002 0.000 2.532 357 V HA 0.212 4.332 4.120 0.000 0.000 0.294 357 V C -0.055 176.025 176.094 -0.024 0.000 1.036 357 V CA -0.459 61.817 62.300 -0.040 0.000 0.876 357 V CB 1.266 33.053 31.823 -0.060 0.000 1.012 357 V HN 0.315 nan 8.190 nan 0.000 0.432 358 I N 4.447 124.986 120.570 -0.051 0.000 2.312 358 I HA 0.669 4.839 4.170 0.000 0.000 0.291 358 I C 0.684 176.784 176.117 -0.027 0.000 1.031 358 I CA 0.149 61.438 61.300 -0.020 0.000 1.293 358 I CB 1.385 39.349 38.000 -0.060 0.000 1.403 358 I HN 0.656 nan 8.210 nan 0.000 0.484 359 A N 7.662 130.470 122.820 -0.020 0.000 2.317 359 A HA 0.877 5.197 4.320 0.000 0.000 0.327 359 A C -0.482 177.083 177.584 -0.032 0.000 1.178 359 A CA -0.642 51.375 52.037 -0.035 0.000 0.817 359 A CB 0.609 19.578 19.000 -0.050 0.000 1.189 359 A HN 0.679 nan 8.150 nan 0.000 0.489 360 L N 1.810 123.014 121.223 -0.031 0.000 2.309 360 L HA 0.676 5.016 4.340 0.000 0.000 0.282 360 L C 0.330 177.106 176.870 -0.158 0.000 1.036 360 L CA -0.310 54.497 54.840 -0.054 0.000 0.806 360 L CB 1.487 43.551 42.059 0.009 0.000 1.220 360 L HN 0.646 nan 8.230 nan 0.000 0.429 361 S N 1.095 116.687 115.700 -0.180 0.000 2.841 361 S HA 0.779 5.249 4.470 0.000 0.000 0.318 361 S C -1.126 173.342 174.600 -0.220 0.000 1.127 361 S CA -0.652 57.408 58.200 -0.233 0.000 0.883 361 S CB 2.254 65.359 63.200 -0.158 0.000 1.271 361 S HN 0.715 nan 8.310 nan 0.000 0.567 362 Q N -0.064 119.629 119.800 -0.178 0.000 2.907 362 Q HA 0.596 4.936 4.340 0.000 0.000 0.310 362 Q C -2.259 173.706 176.000 -0.058 0.000 0.861 362 Q CA -0.745 54.993 55.803 -0.108 0.000 0.769 362 Q CB 0.947 29.609 28.738 -0.128 0.000 1.465 362 Q HN 0.552 nan 8.270 nan 0.000 0.449 363 L N -0.347 120.858 121.223 -0.028 0.000 2.376 363 L HA 0.687 5.027 4.340 0.000 0.000 0.258 363 L C 0.064 176.925 176.870 -0.014 0.000 1.013 363 L CA 0.080 54.912 54.840 -0.013 0.000 0.822 363 L CB 2.294 44.356 42.059 0.005 0.000 1.388 363 L HN 0.852 nan 8.230 nan 0.000 0.413 364 S N 0.966 116.662 115.700 -0.007 0.000 2.540 364 S HA 0.682 5.152 4.470 0.000 0.000 0.218 364 S C 0.270 174.865 174.600 -0.008 0.000 0.977 364 S CA 0.699 58.897 58.200 -0.004 0.000 0.918 364 S CB -0.446 62.757 63.200 0.004 0.000 0.806 364 S HN 0.995 nan 8.310 nan 0.000 0.496 383 S N 0.153 115.863 115.700 0.017 0.000 2.720 383 S HA 0.520 4.990 4.470 0.000 0.000 0.222 383 S C 0.948 175.547 174.600 -0.002 0.000 0.958 383 S CA 0.479 58.681 58.200 0.004 0.000 0.943 383 S CB 0.273 63.470 63.200 -0.005 0.000 0.779 383 S HN 0.840 nan 8.310 nan 0.000 0.526 384 G N 0.604 109.405 108.800 0.003 0.000 2.403 384 G HA2 0.113 4.073 3.960 0.000 0.000 0.223 384 G HA3 0.113 4.073 3.960 0.000 0.000 0.223 384 G C -0.255 174.647 174.900 0.002 0.000 1.287 384 G CA -0.174 44.925 45.100 -0.001 0.000 0.982 384 G HN 0.085 nan 8.290 nan 0.000 0.471 385 S N 0.585 116.284 115.700 -0.002 0.000 2.578 385 S HA 0.174 4.644 4.470 0.000 0.000 0.231 385 S C 2.312 176.911 174.600 -0.002 0.000 0.994 385 S CA 0.491 58.691 58.200 0.001 0.000 0.956 385 S CB -0.113 63.085 63.200 -0.003 0.000 0.870 385 S HN 0.814 nan 8.310 nan 0.000 0.494 386 I N 1.927 122.492 120.570 -0.007 0.000 2.229 386 I HA -0.356 3.814 4.170 0.000 0.000 0.250 386 I C 2.292 178.403 176.117 -0.009 0.000 1.096 386 I CA 2.108 63.399 61.300 -0.015 0.000 1.358 386 I CB -0.735 37.248 38.000 -0.027 0.000 1.047 386 I HN 0.361 nan 8.210 nan 0.000 0.422 387 E N 1.204 121.407 120.200 0.004 0.000 2.049 387 E HA -0.300 4.050 4.350 0.000 0.000 0.198 387 E C 2.051 178.659 176.600 0.014 0.000 1.007 387 E CA 1.358 57.767 56.400 0.016 0.000 0.809 387 E CB -0.612 29.112 29.700 0.040 0.000 0.749 387 E HN 0.571 nan 8.360 nan 0.000 0.450 388 Q N 0.396 120.204 119.800 0.014 0.000 2.437 388 Q HA -0.099 4.241 4.340 0.000 0.000 0.210 388 Q C 1.199 177.203 176.000 0.007 0.000 0.972 388 Q CA 1.164 56.975 55.803 0.014 0.000 0.903 388 Q CB 0.062 28.809 28.738 0.015 0.000 0.967 388 Q HN 0.535 nan 8.270 nan 0.000 0.486 389 D N -0.044 120.355 120.400 -0.000 0.000 2.324 389 D HA 0.083 4.723 4.640 0.000 0.000 0.212 389 D C 0.420 176.717 176.300 -0.006 0.000 0.984 389 D CA 0.229 54.226 54.000 -0.006 0.000 0.885 389 D CB 0.242 41.034 40.800 -0.013 0.000 0.996 389 D HN 0.050 nan 8.370 nan 0.000 0.505 390 A N 1.344 124.159 122.820 -0.008 0.000 2.462 390 A HA 0.039 4.359 4.320 0.000 0.000 0.243 390 A C 0.719 178.301 177.584 -0.002 0.000 1.076 390 A CA 0.145 52.176 52.037 -0.010 0.000 0.773 390 A CB 0.507 19.494 19.000 -0.022 0.000 1.010 390 A HN -0.100 nan 8.150 nan 0.000 0.493 391 D N 0.265 120.665 120.400 -0.000 0.000 2.301 391 D HA 0.193 4.833 4.640 0.000 0.000 0.206 391 D C -0.344 175.952 176.300 -0.006 0.000 0.979 391 D CA 1.243 55.244 54.000 0.001 0.000 0.874 391 D CB 0.234 41.038 40.800 0.006 0.000 0.968 391 D HN 0.420 nan 8.370 nan 0.000 0.510 392 I N 0.512 121.076 120.570 -0.010 0.000 2.610 392 I HA 0.127 4.297 4.170 0.000 0.000 0.289 392 I C -0.808 175.286 176.117 -0.038 0.000 1.163 392 I CA -1.110 60.176 61.300 -0.024 0.000 1.044 392 I CB 2.549 40.521 38.000 -0.046 0.000 1.251 392 I HN -0.288 nan 8.210 nan 0.000 0.424 393 V N 3.062 122.940 119.914 -0.060 0.000 2.540 393 V HA 1.040 5.160 4.120 0.000 0.000 0.302 393 V C -0.472 175.495 176.094 -0.212 0.000 1.035 393 V CA -0.417 61.786 62.300 -0.162 0.000 0.873 393 V CB 1.425 33.154 31.823 -0.157 0.000 0.992 393 V HN 0.905 nan 8.190 nan 0.000 0.428 394 A N 4.811 127.433 122.820 -0.330 0.000 2.414 394 A HA 0.959 5.279 4.320 0.000 0.000 0.306 394 A C -1.210 176.095 177.584 -0.465 0.000 1.054 394 A CA -0.567 51.324 52.037 -0.243 0.000 0.724 394 A CB 1.379 20.343 19.000 -0.060 0.000 1.267 394 A HN 0.858 nan 8.150 nan 0.000 0.418 395 F N 0.329 120.266 119.950 -0.023 0.000 2.541 395 F HA 0.716 5.243 4.527 -0.000 0.000 0.331 395 F C -0.039 175.710 175.800 -0.085 0.000 1.057 395 F CA -0.758 57.215 58.000 -0.044 0.000 0.975 395 F CB 1.824 40.828 39.000 0.007 0.000 1.246 395 F HN 0.342 nan 8.300 nan 0.000 0.484 396 L N 1.817 123.073 121.223 0.054 0.000 2.356 396 L HA 0.503 4.843 4.340 0.000 0.000 0.277 396 L C -1.534 175.304 176.870 -0.053 0.000 0.996 396 L CA -0.804 53.989 54.840 -0.079 0.000 0.822 396 L CB 1.623 43.545 42.059 -0.227 0.000 1.256 396 L HN 0.524 nan 8.230 nan 0.000 0.413 397 Y N 2.818 123.069 120.300 -0.083 0.000 2.512 397 Y HA 0.792 5.342 4.550 -0.000 0.000 0.348 397 Y C -0.460 175.393 175.900 -0.078 0.000 0.990 397 Y CA -0.770 57.290 58.100 -0.067 0.000 1.033 397 Y CB 1.926 40.358 38.460 -0.046 0.000 1.259 397 Y HN 0.451 nan 8.280 nan 0.000 0.461 398 R N 3.245 123.870 120.500 0.207 0.000 7.215 398 R HA 0.108 4.448 4.340 0.000 0.000 0.247 398 R C -0.769 175.565 176.300 0.057 0.000 0.862 398 R CA -0.427 55.742 56.100 0.115 0.000 1.807 398 R CB -0.231 30.092 30.300 0.038 0.000 1.149 398 R HN 0.903 nan 8.270 nan 0.000 0.880 399 D N 0.834 121.276 120.400 0.070 0.000 3.565 399 D HA -0.091 4.549 4.640 0.000 0.000 0.257 399 D C -0.360 175.958 176.300 0.030 0.000 1.938 399 D CA 2.756 56.782 54.000 0.043 0.000 1.130 399 D CB -0.699 40.118 40.800 0.029 0.000 0.859 399 D HN 1.074 nan 8.370 nan 0.000 1.039 411 I N 2.832 123.468 120.570 0.110 0.000 2.519 411 I HA 0.491 4.661 4.170 0.000 0.000 0.287 411 I C -0.032 176.134 176.117 0.082 0.000 1.047 411 I CA -0.367 60.997 61.300 0.106 0.000 1.381 411 I CB 0.184 38.227 38.000 0.072 0.000 1.417 411 I HN 0.356 nan 8.210 nan 0.000 0.540 412 I N 4.436 125.050 120.570 0.074 0.000 2.802 412 I HA 0.642 4.812 4.170 0.000 0.000 0.298 412 I C -1.449 174.677 176.117 0.015 0.000 1.176 412 I CA -0.702 60.599 61.300 0.001 0.000 1.025 412 I CB 2.230 40.142 38.000 -0.146 0.000 1.243 412 I HN 0.712 nan 8.210 nan 0.000 0.424 413 E N 5.946 126.152 120.200 0.009 0.000 2.238 413 E HA 0.564 4.914 4.350 0.000 0.000 0.267 413 E C -1.060 175.537 176.600 -0.005 0.000 0.887 413 E CA -0.999 55.411 56.400 0.017 0.000 0.769 413 E CB 2.748 32.464 29.700 0.026 0.000 1.187 413 E HN 0.701 nan 8.360 nan 0.000 0.416 414 I N 1.689 122.248 120.570 -0.019 0.000 2.336 414 I HA 0.460 4.630 4.170 0.000 0.000 0.292 414 I C -0.649 175.486 176.117 0.032 0.000 0.991 414 I CA -0.960 60.312 61.300 -0.047 0.000 1.227 414 I CB 1.034 38.965 38.000 -0.116 0.000 1.366 414 I HN 0.638 nan 8.210 nan 0.000 0.466 415 I N 8.473 129.095 120.570 0.087 0.000 2.382 415 I HA 0.427 4.597 4.170 0.000 0.000 0.286 415 I C -0.557 175.661 176.117 0.168 0.000 1.002 415 I CA -1.064 60.305 61.300 0.114 0.000 1.135 415 I CB 1.469 39.542 38.000 0.121 0.000 1.288 415 I HN 0.740 nan 8.210 nan 0.000 0.448 416 I N 5.756 126.391 120.570 0.109 0.000 2.365 416 I HA 0.670 4.840 4.170 0.000 0.000 0.291 416 I C 0.615 176.812 176.117 0.135 0.000 1.004 416 I CA -0.003 61.356 61.300 0.099 0.000 1.311 416 I CB 1.718 39.738 38.000 0.033 0.000 1.401 416 I HN 0.553 nan 8.210 nan 0.000 0.491 417 A N 5.795 128.731 122.820 0.192 0.000 1.919 417 A HA 0.265 4.585 4.320 0.000 0.000 0.211 417 A C 1.090 178.738 177.584 0.107 0.000 1.310 417 A CA 0.369 52.521 52.037 0.191 0.000 0.651 417 A CB -0.099 19.120 19.000 0.365 0.000 0.996 417 A HN 0.765 nan 8.150 nan 0.000 0.479 418 K N -0.208 120.244 120.400 0.087 0.000 2.098 418 K HA 0.491 4.811 4.320 0.000 0.000 0.258 418 K C -0.872 175.738 176.600 0.016 0.000 0.973 418 K CA -0.360 55.955 56.287 0.046 0.000 0.898 418 K CB 0.884 33.409 32.500 0.040 0.000 1.057 418 K HN 0.320 nan 8.250 nan 0.000 0.447 419 Q N 3.065 122.869 119.800 0.008 0.000 3.796 419 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 419 Q C -1.246 174.750 176.000 -0.007 0.000 0.746 419 Q CA -0.418 55.379 55.803 -0.011 0.000 0.887 419 Q CB 0.406 29.134 28.738 -0.017 0.000 1.565 419 Q HN 0.499 nan 8.270 nan 0.000 0.394 420 R N 1.394 121.894 120.500 -0.001 0.000 2.584 420 R HA -0.139 4.201 4.340 0.000 0.000 0.315 420 R C 0.440 176.739 176.300 -0.001 0.000 0.863 420 R CA 1.246 57.348 56.100 0.003 0.000 1.139 420 R CB -0.239 30.065 30.300 0.006 0.000 0.880 420 R HN 0.790 nan 8.270 nan 0.000 0.413 421 N N -1.014 117.687 118.700 0.001 0.000 2.984 421 N HA -0.146 4.594 4.740 0.000 0.000 0.227 421 N C -0.059 175.448 175.510 -0.005 0.000 0.903 421 N CA 1.658 54.708 53.050 -0.001 0.000 0.995 421 N CB -0.777 37.710 38.487 -0.000 0.000 1.065 421 N HN 0.802 nan 8.380 nan 0.000 0.585 422 G N -1.442 107.353 108.800 -0.008 0.000 3.042 422 G HA2 0.742 4.702 3.960 0.000 0.000 0.278 422 G HA3 0.742 4.702 3.960 0.000 0.000 0.278 422 G C -2.758 172.139 174.900 -0.006 0.000 1.371 422 G CA -0.883 44.210 45.100 -0.011 0.000 1.009 422 G HN 0.061 nan 8.290 nan 0.000 0.523 423 P HA 0.401 nan 4.420 nan 0.000 0.302 423 P C 0.048 177.351 177.300 0.005 0.000 1.301 423 P CA -0.503 62.597 63.100 0.001 0.000 0.745 423 P CB 0.714 32.416 31.700 0.002 0.000 1.331 424 V N -2.058 117.863 119.914 0.011 0.000 3.420 424 V HA 0.919 5.039 4.120 0.000 0.000 0.295 424 V C -0.096 176.009 176.094 0.018 0.000 1.201 424 V CA 0.049 62.360 62.300 0.019 0.000 0.995 424 V CB 1.017 32.853 31.823 0.021 0.000 1.244 424 V HN 0.854 nan 8.190 nan 0.000 0.466 425 G N -0.172 108.643 108.800 0.025 0.000 2.358 425 G HA2 0.443 4.403 3.960 0.000 0.000 0.303 425 G HA3 0.443 4.403 3.960 0.000 0.000 0.303 425 G C -1.075 173.843 174.900 0.030 0.000 1.537 425 G CA -0.022 45.092 45.100 0.023 0.000 0.928 425 G HN 0.879 nan 8.290 nan 0.000 0.656 426 T N -0.147 114.421 114.554 0.023 0.000 2.916 426 T HA 0.792 5.142 4.350 0.000 0.000 0.298 426 T C -0.382 174.334 174.700 0.027 0.000 1.031 426 T CA -0.264 61.850 62.100 0.023 0.000 0.993 426 T CB 1.790 70.659 68.868 0.003 0.000 1.045 426 T HN 1.797 nan 8.240 nan 0.000 0.454 427 V N 0.943 120.879 119.914 0.037 0.000 2.891 427 V HA 0.751 4.871 4.120 0.000 0.000 0.304 427 V C -1.269 174.859 176.094 0.056 0.000 1.171 427 V CA -1.237 61.093 62.300 0.050 0.000 0.943 427 V CB 2.007 33.870 31.823 0.067 0.000 1.037 427 V HN 0.878 nan 8.190 nan 0.000 0.427 428 Q N 4.478 124.315 119.800 0.062 0.000 2.306 428 Q HA 0.781 5.121 4.340 0.000 0.000 0.265 428 Q C -1.705 174.357 176.000 0.102 0.000 1.022 428 Q CA -0.877 54.968 55.803 0.070 0.000 0.853 428 Q CB 2.884 31.654 28.738 0.054 0.000 1.327 428 Q HN 0.653 nan 8.270 nan 0.000 0.449 429 L N 0.943 122.244 121.223 0.130 0.000 2.436 429 L HA 0.631 4.971 4.340 0.000 0.000 0.268 429 L C -0.086 176.905 176.870 0.201 0.000 0.974 429 L CA -0.875 54.070 54.840 0.176 0.000 0.826 429 L CB 1.071 43.277 42.059 0.244 0.000 1.291 429 L HN 0.907 nan 8.230 nan 0.000 0.406 430 A N 1.737 124.658 122.820 0.168 0.000 2.483 430 A HA 0.328 4.648 4.320 0.000 0.000 0.238 430 A C 0.267 178.014 177.584 0.273 0.000 1.070 430 A CA 0.518 52.658 52.037 0.171 0.000 0.770 430 A CB 0.132 19.189 19.000 0.096 0.000 1.008 430 A HN 0.702 nan 8.150 nan 0.000 0.497 431 F N 1.603 121.605 119.950 0.087 0.000 2.729 431 F HA 0.210 4.737 4.527 0.000 0.000 0.304 431 F C 1.069 176.933 175.800 0.106 0.000 1.008 431 F CA 0.745 58.813 58.000 0.114 0.000 1.188 431 F CB -0.277 38.781 39.000 0.096 0.000 0.980 431 F HN 0.706 nan 8.300 nan 0.000 0.627 432 I N -0.736 119.939 120.570 0.175 0.000 4.909 432 I HA -0.528 3.643 4.170 0.000 0.000 0.038 432 I C 1.310 177.481 176.117 0.090 0.000 0.635 432 I CA 1.795 63.149 61.300 0.090 0.000 0.201 432 I CB -1.427 36.583 38.000 0.018 0.000 0.318 432 I HN 0.057 nan 8.210 nan 0.000 0.151 433 K N 0.827 121.234 120.400 0.011 0.000 2.067 433 K HA 0.005 4.325 4.320 0.000 0.000 0.203 433 K C 1.599 178.168 176.600 -0.051 0.000 1.048 433 K CA 1.657 57.956 56.287 0.021 0.000 0.954 433 K CB -0.194 32.315 32.500 0.016 0.000 0.737 433 K HN 0.858 nan 8.250 nan 0.000 0.444 434 E N -1.491 118.612 120.200 -0.161 0.000 2.603 434 E HA -0.015 4.335 4.350 0.000 0.000 0.224 434 E C 1.098 177.472 176.600 -0.376 0.000 0.896 434 E CA 0.078 56.348 56.400 -0.217 0.000 1.224 434 E CB -0.119 29.529 29.700 -0.088 0.000 1.206 434 E HN 0.162 nan 8.360 nan 0.000 0.576 435 Y N 2.213 122.230 120.300 -0.473 0.000 2.265 435 Y HA 0.257 4.807 4.550 -0.000 0.000 0.290 435 Y C 1.111 176.674 175.900 -0.561 0.000 1.137 435 Y CA 1.645 59.515 58.100 -0.384 0.000 1.147 435 Y CB 0.093 38.435 38.460 -0.197 0.000 1.104 435 Y HN 0.295 nan 8.280 nan 0.000 0.514 436 N N 0.000 118.531 118.700 -0.282 0.000 1.763 436 N HA 0.000 4.740 4.740 0.000 0.000 0.220 436 N CA 0.000 nan 53.050 nan 0.000 0.885 436 N CB 0.000 nan 38.487 nan 0.000 1.341 436 N HN 0.000 nan 8.380 nan 0.000 0.667