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 3a54_1_B DATA FIRST_RESID 20 DATA SEQUENCE KLKDFGKTVP VGIDEENGMI KVSFMLTQQF YEIKPTKENE QYIGMLRQAV DATA SEQUENCE KNESPVHIFL KPNSNEIGKV ESASPEDVRY FKTILTKEVK GQTNKLASVI DATA SEQUENCE PDVATLNSLF NQIKNQScGT STASSPcITF RYPVDGCYAR AHKMRQILMN DATA SEQUENCE NGYDCEKQFV YGNLKASTGT ccVAWSYHVA ILVSYKNASG VTEKRIIDPS DATA SEQUENCE LFSSGPVTDT AWRNACVNTS cGSASVSSYA NTAGNVYYRS PSNSYLYDNN DATA SEQUENCE LINTNcVLTK FSLLSGcSPS PAPDVSScGF 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.646 176.600 0.077 0.000 0.988 20 K CA 0.000 56.319 56.287 0.054 0.000 0.838 20 K CB 0.000 32.528 32.500 0.047 0.000 1.064 21 L N 1.980 123.255 121.223 0.088 0.000 2.483 21 L HA 0.110 4.450 4.340 0.001 0.000 0.276 21 L C 0.638 177.622 176.870 0.191 0.000 1.213 21 L CA 0.322 55.246 54.840 0.140 0.000 0.843 21 L CB 0.222 42.371 42.059 0.149 0.000 1.107 21 L HN -0.022 nan 8.230 nan 0.000 0.487 22 K N 3.038 123.555 120.400 0.195 0.000 2.248 22 K HA 0.075 4.395 4.320 0.001 0.000 0.281 22 K C -0.810 175.892 176.600 0.169 0.000 1.054 22 K CA -0.496 55.897 56.287 0.176 0.000 0.903 22 K CB 1.001 33.600 32.500 0.166 0.000 1.077 22 K HN 0.432 nan 8.250 nan 0.000 0.474 23 D N 4.641 125.099 120.400 0.097 0.000 2.342 23 D HA -0.048 4.592 4.640 0.001 0.000 0.260 23 D C 0.439 176.707 176.300 -0.053 0.000 1.278 23 D CA -0.131 53.787 54.000 -0.136 0.000 0.910 23 D CB 0.052 40.818 40.800 -0.057 0.000 1.079 23 D HN 0.473 nan 8.370 nan 0.000 0.496 24 F N 3.497 123.303 119.950 -0.240 0.000 2.743 24 F HA 0.219 4.746 4.527 0.001 0.000 0.297 24 F C 1.314 177.016 175.800 -0.163 0.000 1.131 24 F CA 1.109 59.030 58.000 -0.133 0.000 1.426 24 F CB 0.113 39.044 39.000 -0.114 0.000 1.116 24 F HN 0.573 nan 8.300 nan 0.000 0.583 25 G N 1.341 110.033 108.800 -0.181 0.000 2.584 25 G HA2 -0.201 3.760 3.960 0.001 0.000 0.229 25 G HA3 -0.201 3.760 3.960 0.001 0.000 0.229 25 G C -0.875 173.826 174.900 -0.332 0.000 1.320 25 G CA -0.486 44.405 45.100 -0.348 0.000 0.891 25 G HN 0.216 nan 8.290 nan 0.000 0.573 26 K N 0.333 120.545 120.400 -0.313 0.000 2.130 26 K HA 0.784 5.104 4.320 0.001 0.000 0.268 26 K C 0.154 176.698 176.600 -0.093 0.000 0.983 26 K CA 0.026 56.202 56.287 -0.186 0.000 0.893 26 K CB 1.492 33.981 32.500 -0.018 0.000 1.066 26 K HN 0.976 nan 8.250 nan 0.000 0.450 27 T N -0.449 113.921 114.554 -0.307 0.000 2.739 27 T HA 0.360 4.711 4.350 0.001 0.000 0.303 27 T C -1.620 172.769 174.700 -0.519 0.000 1.389 27 T CA -0.591 61.306 62.100 -0.338 0.000 1.001 27 T CB 1.359 70.043 68.868 -0.307 0.000 1.436 27 T HN 0.119 nan 8.240 nan 0.000 0.500 28 V N 4.813 124.517 119.914 -0.350 0.000 2.347 28 V HA 0.499 4.620 4.120 0.001 0.000 0.280 28 V C -2.114 173.978 176.094 -0.002 0.000 1.021 28 V CA -1.718 60.444 62.300 -0.229 0.000 0.847 28 V CB 1.406 33.133 31.823 -0.160 0.000 0.990 28 V HN 0.693 nan 8.190 nan 0.000 0.444 29 P HA 0.157 nan 4.420 nan 0.000 0.275 29 P C 0.332 177.728 177.300 0.160 0.000 1.227 29 P CA 0.101 63.377 63.100 0.292 0.000 0.781 29 P CB 1.649 33.516 31.700 0.279 0.000 0.906 30 V N -0.684 119.332 119.914 0.169 0.000 3.432 30 V HA 0.629 4.749 4.120 0.001 0.000 0.298 30 V C 0.430 176.586 176.094 0.103 0.000 1.464 30 V CA 0.315 62.685 62.300 0.117 0.000 1.046 30 V CB 0.149 32.057 31.823 0.142 0.000 0.887 30 V HN 0.682 nan 8.190 nan 0.000 0.441 31 G N 0.160 109.032 108.800 0.120 0.000 2.755 31 G HA2 0.662 4.623 3.960 0.001 0.000 0.297 31 G HA3 0.662 4.623 3.960 0.001 0.000 0.297 31 G C -1.868 173.102 174.900 0.117 0.000 1.441 31 G CA -0.435 44.738 45.100 0.122 0.000 0.964 31 G HN 0.397 nan 8.290 nan 0.000 0.540 32 I N 1.628 122.256 120.570 0.096 0.000 2.531 32 I HA 0.437 4.608 4.170 0.001 0.000 0.283 32 I C -1.835 174.318 176.117 0.061 0.000 1.083 32 I CA -0.648 60.700 61.300 0.079 0.000 1.071 32 I CB 1.766 39.807 38.000 0.070 0.000 1.210 32 I HN 0.450 nan 8.210 nan 0.000 0.450 33 D N 6.115 126.546 120.400 0.051 0.000 2.425 33 D HA 0.198 4.839 4.640 0.001 0.000 0.240 33 D C -0.496 175.796 176.300 -0.012 0.000 1.080 33 D CA -0.269 53.744 54.000 0.021 0.000 0.836 33 D CB 1.417 42.228 40.800 0.018 0.000 1.125 33 D HN 0.541 nan 8.370 nan 0.000 0.525 34 E N 3.029 123.225 120.200 -0.006 0.000 2.299 34 E HA 0.104 4.455 4.350 0.001 0.000 0.272 34 E C -0.735 175.844 176.600 -0.034 0.000 1.043 34 E CA -0.151 56.239 56.400 -0.016 0.000 0.895 34 E CB 0.570 30.268 29.700 -0.004 0.000 1.011 34 E HN 0.314 nan 8.360 nan 0.000 0.432 35 E N 3.972 124.142 120.200 -0.050 0.000 2.199 35 E HA 0.150 4.500 4.350 0.001 0.000 0.265 35 E C -0.946 175.625 176.600 -0.048 0.000 0.882 35 E CA -0.753 55.610 56.400 -0.062 0.000 0.759 35 E CB 1.219 30.856 29.700 -0.105 0.000 1.148 35 E HN 0.613 nan 8.360 nan 0.000 0.412 36 N N 2.634 121.310 118.700 -0.039 0.000 2.931 36 N HA -0.322 4.419 4.740 0.001 0.000 0.311 36 N C 1.000 176.493 175.510 -0.029 0.000 1.118 36 N CA 1.147 54.178 53.050 -0.032 0.000 0.785 36 N CB -0.328 38.138 38.487 -0.035 0.000 1.002 36 N HN 0.937 nan 8.380 nan 0.000 0.603 37 G N 1.504 110.292 108.800 -0.020 0.000 4.825 37 G HA2 -0.401 3.560 3.960 0.001 0.000 0.224 37 G HA3 -0.401 3.560 3.960 0.001 0.000 0.224 37 G C 0.387 175.278 174.900 -0.015 0.000 1.356 37 G CA 0.705 45.797 45.100 -0.015 0.000 0.966 37 G HN 0.494 nan 8.290 nan 0.000 0.690 38 M N 1.391 120.976 119.600 -0.025 0.000 2.240 38 M HA 0.471 4.951 4.480 0.001 0.000 0.317 38 M C 0.667 176.952 176.300 -0.025 0.000 1.087 38 M CA -0.141 55.144 55.300 -0.026 0.000 1.176 38 M CB 0.225 32.798 32.600 -0.044 0.000 1.439 38 M HN 0.358 nan 8.290 nan 0.000 0.452 39 I N 2.910 123.473 120.570 -0.012 0.000 2.382 39 I HA 0.247 4.417 4.170 0.001 0.000 0.285 39 I C -0.036 176.075 176.117 -0.010 0.000 1.007 39 I CA -0.620 60.677 61.300 -0.005 0.000 1.142 39 I CB 0.951 38.965 38.000 0.024 0.000 1.289 39 I HN 0.422 nan 8.210 nan 0.000 0.453 40 K N 5.612 125.985 120.400 -0.045 0.000 2.258 40 K HA 0.564 4.885 4.320 0.001 0.000 0.284 40 K C -0.792 175.839 176.600 0.051 0.000 1.051 40 K CA -0.521 55.734 56.287 -0.053 0.000 0.923 40 K CB 2.178 34.513 32.500 -0.276 0.000 1.046 40 K HN 0.296 nan 8.250 nan 0.000 0.474 41 V N 2.071 122.037 119.914 0.086 0.000 2.555 41 V HA 0.262 4.383 4.120 0.001 0.000 0.302 41 V C -0.293 175.781 176.094 -0.033 0.000 1.038 41 V CA -0.808 61.503 62.300 0.018 0.000 0.887 41 V CB 1.908 33.682 31.823 -0.081 0.000 0.991 41 V HN 0.736 nan 8.190 nan 0.000 0.434 42 S N 3.873 119.567 115.700 -0.010 0.000 2.549 42 S HA 0.843 5.313 4.470 0.001 0.000 0.297 42 S C -0.992 173.564 174.600 -0.073 0.000 1.115 42 S CA -0.375 57.794 58.200 -0.052 0.000 1.059 42 S CB 1.232 64.495 63.200 0.106 0.000 1.046 42 S HN 0.426 nan 8.310 nan 0.000 0.506 43 F N 1.648 121.657 119.950 0.097 0.000 2.579 43 F HA 0.522 5.049 4.527 0.001 0.000 0.324 43 F C 0.547 176.332 175.800 -0.025 0.000 1.058 43 F CA -1.977 56.029 58.000 0.010 0.000 0.944 43 F CB 0.911 39.879 39.000 -0.054 0.000 1.245 43 F HN 0.541 nan 8.300 nan 0.000 0.477 44 M N 1.742 121.406 119.600 0.106 0.000 2.252 44 M HA 0.268 4.749 4.480 0.001 0.000 0.329 44 M C 0.699 176.702 176.300 -0.494 0.000 1.101 44 M CA -0.059 55.067 55.300 -0.291 0.000 1.117 44 M CB 0.428 32.909 32.600 -0.197 0.000 1.563 44 M HN 0.760 nan 8.290 nan 0.000 0.445 45 L N 0.494 120.938 121.223 -1.299 0.000 3.153 45 L HA -0.217 4.123 4.340 0.001 0.000 0.369 45 L C 0.814 177.588 176.870 -0.160 0.000 3.110 45 L CA 2.895 57.189 54.840 -0.909 0.000 2.423 45 L CB -2.057 39.583 42.059 -0.699 0.000 2.474 45 L HN 1.175 nan 8.230 nan 0.000 0.797 46 T N 0.680 115.293 114.554 0.097 0.000 2.930 46 T HA 0.210 4.560 4.350 0.001 0.000 0.306 46 T C 0.998 175.942 174.700 0.406 0.000 1.045 46 T CA 0.699 63.021 62.100 0.371 0.000 1.134 46 T CB 0.936 70.087 68.868 0.472 0.000 0.961 46 T HN 0.461 nan 8.240 nan 0.000 0.545 47 Q N 1.994 121.955 119.800 0.269 0.000 2.451 47 Q HA 0.088 4.429 4.340 0.001 0.000 0.206 47 Q C 0.601 176.617 176.000 0.027 0.000 0.947 47 Q CA 0.385 56.208 55.803 0.033 0.000 0.937 47 Q CB 0.305 28.825 28.738 -0.363 0.000 1.025 47 Q HN 0.684 nan 8.270 nan 0.000 0.511 48 Q N 0.159 120.023 119.800 0.107 0.000 2.299 48 Q HA 0.210 4.550 4.340 0.001 0.000 0.246 48 Q C -0.851 175.085 176.000 -0.107 0.000 0.935 48 Q CA -0.306 55.496 55.803 -0.002 0.000 0.887 48 Q CB 0.740 29.468 28.738 -0.018 0.000 1.223 48 Q HN 0.058 nan 8.270 nan 0.000 0.439 49 F N 1.321 121.242 119.950 -0.049 0.000 2.399 49 F HA 0.275 4.803 4.527 0.001 0.000 0.342 49 F C -0.244 175.366 175.800 -0.317 0.000 1.106 49 F CA -0.076 57.874 58.000 -0.082 0.000 1.196 49 F CB 0.482 39.450 39.000 -0.055 0.000 1.163 49 F HN 0.393 nan 8.300 nan 0.000 0.547 50 Y N 0.363 120.636 120.300 -0.045 0.000 2.549 50 Y HA 0.493 5.043 4.550 0.001 0.000 0.339 50 Y C -0.313 175.548 175.900 -0.066 0.000 1.053 50 Y CA -1.079 56.946 58.100 -0.126 0.000 1.105 50 Y CB 1.805 40.053 38.460 -0.353 0.000 1.258 50 Y HN 0.542 nan 8.280 nan 0.000 0.478 51 E N 2.022 122.281 120.200 0.097 0.000 2.343 51 E HA 0.766 5.116 4.350 0.001 0.000 0.270 51 E C -1.578 175.066 176.600 0.073 0.000 0.895 51 E CA -1.085 55.347 56.400 0.054 0.000 0.767 51 E CB 2.761 32.468 29.700 0.010 0.000 1.248 51 E HN 0.588 nan 8.360 nan 0.000 0.440 52 I N -1.409 119.197 120.570 0.061 0.000 2.534 52 I HA 0.467 4.637 4.170 0.001 0.000 0.288 52 I C -0.732 175.421 176.117 0.059 0.000 1.077 52 I CA -1.337 60.008 61.300 0.075 0.000 1.051 52 I CB 1.953 40.012 38.000 0.098 0.000 1.234 52 I HN 0.309 nan 8.210 nan 0.000 0.425 53 K N 5.574 126.010 120.400 0.060 0.000 2.412 53 K HA 0.245 4.566 4.320 0.001 0.000 0.281 53 K C -2.258 174.373 176.600 0.050 0.000 1.027 53 K CA -1.271 55.043 56.287 0.046 0.000 0.989 53 K CB 0.410 32.936 32.500 0.044 0.000 0.935 53 K HN 0.399 nan 8.250 nan 0.000 0.475 54 P HA 0.011 nan 4.420 nan 0.000 0.230 54 P C -0.832 176.482 177.300 0.024 0.000 1.791 54 P CA -0.214 62.903 63.100 0.029 0.000 1.020 54 P CB -0.081 31.630 31.700 0.017 0.000 1.977 55 T N -2.270 112.303 114.554 0.031 0.000 2.950 55 T HA 0.389 4.740 4.350 0.001 0.000 0.288 55 T C 1.232 175.938 174.700 0.010 0.000 1.035 55 T CA -0.793 61.320 62.100 0.022 0.000 1.028 55 T CB 2.035 70.921 68.868 0.030 0.000 1.109 55 T HN -0.196 nan 8.240 nan 0.000 0.514 56 K N 0.983 121.382 120.400 -0.002 0.000 2.063 56 K HA -0.176 4.144 4.320 0.001 0.000 0.208 56 K C 2.127 178.704 176.600 -0.039 0.000 1.048 56 K CA 2.244 58.520 56.287 -0.019 0.000 0.928 56 K CB -0.559 31.931 32.500 -0.017 0.000 0.713 56 K HN 0.885 nan 8.250 nan 0.000 0.442 57 E N -0.886 119.299 120.200 -0.024 0.000 2.204 57 E HA -0.170 4.180 4.350 0.001 0.000 0.195 57 E C 0.929 177.478 176.600 -0.085 0.000 0.990 57 E CA 1.272 57.647 56.400 -0.042 0.000 0.821 57 E CB -0.226 29.481 29.700 0.011 0.000 0.750 57 E HN 0.190 nan 8.360 nan 0.000 0.477 58 N N 0.778 119.472 118.700 -0.009 0.000 2.280 58 N HA -0.026 4.715 4.740 0.001 0.000 0.192 58 N C 1.185 176.683 175.510 -0.021 0.000 1.109 58 N CA 0.301 53.390 53.050 0.064 0.000 0.855 58 N CB 0.274 38.864 38.487 0.173 0.000 0.974 58 N HN 0.370 nan 8.380 nan 0.000 0.482 59 E N 0.888 121.044 120.200 -0.073 0.000 2.065 59 E HA -0.254 4.097 4.350 0.001 0.000 0.201 59 E C 1.051 177.605 176.600 -0.077 0.000 1.016 59 E CA 1.325 57.690 56.400 -0.060 0.000 0.818 59 E CB 0.270 29.934 29.700 -0.059 0.000 0.749 59 E HN 0.233 nan 8.360 nan 0.000 0.453 60 Q N -0.682 119.006 119.800 -0.187 0.000 2.119 60 Q HA -0.151 4.189 4.340 0.001 0.000 0.201 60 Q C 2.072 178.040 176.000 -0.052 0.000 0.972 60 Q CA 1.140 56.845 55.803 -0.164 0.000 0.847 60 Q CB -0.380 28.200 28.738 -0.263 0.000 0.903 60 Q HN 0.490 nan 8.270 nan 0.000 0.433 61 Y N 0.620 120.937 120.300 0.027 0.000 2.200 61 Y HA -0.104 4.446 4.550 0.001 0.000 0.290 61 Y C 2.309 178.238 175.900 0.048 0.000 1.137 61 Y CA 0.281 58.406 58.100 0.042 0.000 1.163 61 Y CB -0.777 37.711 38.460 0.047 0.000 0.988 61 Y HN 0.030 nan 8.280 nan 0.000 0.518 62 I N -0.470 120.214 120.570 0.190 0.000 2.286 62 I HA -0.225 3.945 4.170 0.001 0.000 0.248 62 I C 2.651 178.822 176.117 0.090 0.000 1.115 62 I CA 1.420 62.794 61.300 0.124 0.000 1.392 62 I CB -0.910 37.142 38.000 0.086 0.000 1.065 62 I HN 0.255 nan 8.210 nan 0.000 0.418 63 G N 0.835 109.675 108.800 0.066 0.000 2.446 63 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 63 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 63 G C 1.736 176.673 174.900 0.061 0.000 1.168 63 G CA 0.634 45.763 45.100 0.048 0.000 0.771 63 G HN 0.223 nan 8.290 nan 0.000 0.551 64 M N -0.086 119.565 119.600 0.084 0.000 2.108 64 M HA 0.021 4.502 4.480 0.001 0.000 0.261 64 M C 2.602 178.953 176.300 0.085 0.000 1.066 64 M CA 1.089 56.442 55.300 0.088 0.000 1.107 64 M CB -0.427 32.247 32.600 0.124 0.000 1.356 64 M HN 0.153 nan 8.290 nan 0.000 0.406 65 L N -0.543 120.743 121.223 0.106 0.000 2.046 65 L HA -0.214 4.126 4.340 0.001 0.000 0.208 65 L C 2.666 179.584 176.870 0.081 0.000 1.077 65 L CA 1.392 56.295 54.840 0.106 0.000 0.747 65 L CB -0.623 41.514 42.059 0.130 0.000 0.896 65 L HN 0.268 nan 8.230 nan 0.000 0.432 66 R N -0.407 120.134 120.500 0.069 0.000 2.081 66 R HA -0.226 4.114 4.340 0.001 0.000 0.235 66 R C 2.302 178.626 176.300 0.040 0.000 1.131 66 R CA 1.579 57.710 56.100 0.052 0.000 0.960 66 R CB -0.322 30.003 30.300 0.043 0.000 0.856 66 R HN 0.289 nan 8.270 nan 0.000 0.436 67 Q N 0.689 120.512 119.800 0.038 0.000 2.079 67 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 67 Q C 1.934 177.947 176.000 0.022 0.000 0.974 67 Q CA 1.932 57.751 55.803 0.027 0.000 0.840 67 Q CB -0.169 28.585 28.738 0.026 0.000 0.898 67 Q HN 0.341 nan 8.270 nan 0.000 0.430 68 A N -0.672 122.165 122.820 0.028 0.000 1.930 68 A HA -0.096 4.225 4.320 0.001 0.000 0.217 68 A C 2.234 179.828 177.584 0.017 0.000 1.175 68 A CA 1.478 53.523 52.037 0.013 0.000 0.627 68 A CB -0.671 18.336 19.000 0.011 0.000 0.815 68 A HN 0.281 nan 8.150 nan 0.000 0.443 69 V N 0.295 120.232 119.914 0.038 0.000 2.358 69 V HA -0.253 3.868 4.120 0.001 0.000 0.246 69 V C 2.529 178.634 176.094 0.019 0.000 1.047 69 V CA 2.308 64.633 62.300 0.041 0.000 1.035 69 V CB -0.611 31.246 31.823 0.057 0.000 0.658 69 V HN 0.709 nan 8.190 nan 0.000 0.452 70 K N 0.401 120.811 120.400 0.016 0.000 2.032 70 K HA -0.208 4.112 4.320 0.001 0.000 0.209 70 K C 1.538 178.136 176.600 -0.005 0.000 1.048 70 K CA 2.013 58.303 56.287 0.005 0.000 0.927 70 K CB -0.122 32.382 32.500 0.007 0.000 0.712 70 K HN 0.422 nan 8.250 nan 0.000 0.441 71 N N 1.100 119.798 118.700 -0.004 0.000 2.280 71 N HA -0.047 4.694 4.740 0.001 0.000 0.192 71 N C -0.767 174.733 175.510 -0.016 0.000 1.109 71 N CA 0.257 53.301 53.050 -0.010 0.000 0.855 71 N CB 0.596 39.079 38.487 -0.007 0.000 0.974 71 N HN 0.294 nan 8.380 nan 0.000 0.482 72 E N 0.486 120.677 120.200 -0.016 0.000 2.210 72 E HA -0.189 4.161 4.350 0.001 0.000 0.201 72 E C -1.122 175.456 176.600 -0.036 0.000 1.339 72 E CA 0.172 56.560 56.400 -0.020 0.000 0.699 72 E CB -1.108 28.580 29.700 -0.021 0.000 1.126 72 E HN 0.089 nan 8.360 nan 0.000 0.355 73 S N 1.063 116.732 115.700 -0.053 0.000 2.566 73 S HA 0.633 5.103 4.470 0.001 0.000 0.298 73 S C -2.457 172.039 174.600 -0.174 0.000 1.083 73 S CA -1.143 57.007 58.200 -0.084 0.000 0.978 73 S CB 2.043 65.217 63.200 -0.044 0.000 1.073 73 S HN 0.209 nan 8.310 nan 0.000 0.491 74 P HA 0.424 nan 4.420 nan 0.000 0.277 74 P C -0.867 176.286 177.300 -0.245 0.000 1.240 74 P CA -0.399 62.407 63.100 -0.491 0.000 0.798 74 P CB 0.812 32.001 31.700 -0.852 0.000 0.979 75 V N -1.292 118.486 119.914 -0.226 0.000 3.167 75 V HA 0.517 4.638 4.120 0.001 0.000 0.310 75 V C -0.814 175.254 176.094 -0.043 0.000 1.207 75 V CA -1.032 61.225 62.300 -0.072 0.000 1.059 75 V CB 1.788 33.604 31.823 -0.012 0.000 1.079 75 V HN 0.659 nan 8.190 nan 0.000 0.446 76 H N 1.411 120.458 119.070 -0.038 0.000 2.556 76 H HA 0.653 5.209 4.556 0.001 0.000 0.310 76 H C -1.063 174.252 175.328 -0.021 0.000 1.057 76 H CA -0.988 55.037 56.048 -0.039 0.000 1.264 76 H CB 1.189 30.990 29.762 0.065 0.000 1.404 76 H HN 0.569 nan 8.280 nan 0.000 0.462 77 I N 6.422 127.082 120.570 0.150 0.000 2.392 77 I HA 0.163 4.333 4.170 0.001 0.000 0.295 77 I C -0.598 175.458 176.117 -0.102 0.000 0.985 77 I CA -0.323 61.003 61.300 0.043 0.000 1.221 77 I CB 0.801 38.748 38.000 -0.089 0.000 1.366 77 I HN 0.577 nan 8.210 nan 0.000 0.467 78 F N 5.943 125.888 119.950 -0.009 0.000 2.507 78 F HA 0.543 5.070 4.527 0.001 0.000 0.325 78 F C -0.003 175.807 175.800 0.016 0.000 1.116 78 F CA -0.643 57.359 58.000 0.004 0.000 0.930 78 F CB 1.681 40.625 39.000 -0.093 0.000 1.146 78 F HN 0.102 nan 8.300 nan 0.000 0.447 79 L N 3.001 124.350 121.223 0.211 0.000 2.334 79 L HA 0.505 4.845 4.340 0.001 0.000 0.272 79 L C -0.222 176.737 176.870 0.149 0.000 1.020 79 L CA -1.241 53.697 54.840 0.165 0.000 0.812 79 L CB 1.700 43.863 42.059 0.174 0.000 1.264 79 L HN 0.529 nan 8.230 nan 0.000 0.439 80 K N 1.823 122.292 120.400 0.116 0.000 2.382 80 K HA 0.215 4.536 4.320 0.001 0.000 0.275 80 K C -2.340 174.317 176.600 0.095 0.000 1.009 80 K CA -1.596 54.747 56.287 0.093 0.000 0.970 80 K CB 0.093 32.636 32.500 0.071 0.000 0.934 80 K HN 0.226 nan 8.250 nan 0.000 0.479 81 P HA -0.083 nan 4.420 nan 0.000 0.262 81 P C -0.482 176.863 177.300 0.076 0.000 1.182 81 P CA 0.492 63.643 63.100 0.084 0.000 0.761 81 P CB 0.308 32.049 31.700 0.068 0.000 0.795 82 N N -1.154 117.597 118.700 0.085 0.000 2.900 82 N HA -0.161 4.579 4.740 0.001 0.000 0.240 82 N C 0.011 175.562 175.510 0.067 0.000 0.953 82 N CA 1.751 54.846 53.050 0.075 0.000 0.950 82 N CB -1.637 36.884 38.487 0.056 0.000 1.102 82 N HN 0.619 nan 8.380 nan 0.000 0.593 83 S N -1.367 114.377 115.700 0.074 0.000 2.709 83 S HA 0.546 5.016 4.470 0.001 0.000 0.302 83 S C 0.247 174.882 174.600 0.058 0.000 1.127 83 S CA -0.807 57.422 58.200 0.049 0.000 0.905 83 S CB 1.808 65.033 63.200 0.041 0.000 1.151 83 S HN 0.176 nan 8.310 nan 0.000 0.510 84 N N 0.116 118.811 118.700 -0.008 0.000 2.279 84 N HA 0.132 4.873 4.740 0.001 0.000 0.226 84 N C -0.564 174.991 175.510 0.076 0.000 1.126 84 N CA -0.032 52.989 53.050 -0.049 0.000 0.846 84 N CB 0.351 38.538 38.487 -0.501 0.000 1.050 84 N HN 0.676 nan 8.380 nan 0.000 0.502 85 E N 1.762 122.010 120.200 0.079 0.000 2.259 85 E HA 0.164 4.515 4.350 0.001 0.000 0.281 85 E C -0.434 176.238 176.600 0.120 0.000 1.037 85 E CA -0.403 56.050 56.400 0.089 0.000 0.854 85 E CB 0.764 30.499 29.700 0.058 0.000 1.051 85 E HN 0.181 nan 8.360 nan 0.000 0.409 86 I N 4.199 124.846 120.570 0.127 0.000 2.471 86 I HA 0.114 4.284 4.170 0.001 0.000 0.286 86 I C 1.275 177.429 176.117 0.062 0.000 1.079 86 I CA 0.219 61.584 61.300 0.107 0.000 1.398 86 I CB 1.243 39.313 38.000 0.116 0.000 1.403 86 I HN 0.764 nan 8.210 nan 0.000 0.530 87 G N 5.624 114.447 108.800 0.039 0.000 2.850 87 G HA2 0.132 4.092 3.960 0.001 0.000 0.211 87 G HA3 0.132 4.092 3.960 0.001 0.000 0.211 87 G C 0.308 175.112 174.900 -0.160 0.000 1.124 87 G CA 0.060 45.160 45.100 -0.000 0.000 0.769 87 G HN 0.539 nan 8.290 nan 0.000 0.535 88 K N -0.190 120.046 120.400 -0.274 0.000 2.557 88 K HA 0.516 4.836 4.320 0.001 0.000 0.261 88 K C -2.048 174.265 176.600 -0.478 0.000 0.932 88 K CA -0.522 55.320 56.287 -0.742 0.000 0.829 88 K CB 2.573 34.722 32.500 -0.586 0.000 1.358 88 K HN -0.124 nan 8.250 nan 0.000 0.430 89 V N 2.838 122.287 119.914 -0.776 0.000 2.588 89 V HA 0.449 4.570 4.120 0.001 0.000 0.304 89 V C -0.817 175.306 176.094 0.048 0.000 1.042 89 V CA -0.735 61.488 62.300 -0.129 0.000 0.877 89 V CB 1.728 33.568 31.823 0.027 0.000 0.996 89 V HN 0.795 nan 8.190 nan 0.000 0.425 90 E N 1.627 121.921 120.200 0.156 0.000 2.277 90 E HA 0.529 4.880 4.350 0.001 0.000 0.266 90 E C -0.429 176.279 176.600 0.179 0.000 0.901 90 E CA -0.620 55.885 56.400 0.174 0.000 0.782 90 E CB 2.238 32.044 29.700 0.178 0.000 1.228 90 E HN 0.805 nan 8.360 nan 0.000 0.424 91 S N 0.689 116.474 115.700 0.141 0.000 2.573 91 S HA 0.389 4.859 4.470 0.001 0.000 0.277 91 S C 0.150 174.816 174.600 0.110 0.000 1.346 91 S CA -0.774 57.489 58.200 0.106 0.000 1.034 91 S CB 1.039 64.289 63.200 0.083 0.000 0.879 91 S HN 0.555 nan 8.310 nan 0.000 0.528 92 A N 2.228 125.087 122.820 0.066 0.000 2.302 92 A HA 0.642 4.963 4.320 0.001 0.000 0.285 92 A C 0.717 178.337 177.584 0.060 0.000 1.105 92 A CA -0.356 51.713 52.037 0.053 0.000 0.816 92 A CB 0.198 19.199 19.000 0.001 0.000 1.067 92 A HN 1.432 nan 8.150 nan 0.000 0.489 93 S N 1.288 117.027 115.700 0.065 0.000 2.632 93 S HA 0.394 4.864 4.470 0.001 0.000 0.267 93 S C -2.018 172.619 174.600 0.062 0.000 1.276 93 S CA -0.856 57.381 58.200 0.060 0.000 0.998 93 S CB 0.600 63.833 63.200 0.055 0.000 0.953 93 S HN 0.402 nan 8.310 nan 0.000 0.547 94 P HA -0.096 nan 4.420 nan 0.000 0.218 94 P C 1.480 178.820 177.300 0.067 0.000 1.148 94 P CA 0.954 64.086 63.100 0.052 0.000 0.822 94 P CB 0.062 31.786 31.700 0.040 0.000 0.784 95 E N -0.288 119.950 120.200 0.064 0.000 2.072 95 E HA -0.176 4.174 4.350 0.001 0.000 0.191 95 E C 1.502 178.176 176.600 0.124 0.000 0.985 95 E CA 1.136 57.579 56.400 0.071 0.000 0.801 95 E CB -0.513 29.210 29.700 0.039 0.000 0.750 95 E HN 0.232 nan 8.360 nan 0.000 0.452 96 D N 0.057 120.540 120.400 0.138 0.000 2.097 96 D HA -0.133 4.507 4.640 0.001 0.000 0.195 96 D C 2.131 178.633 176.300 0.336 0.000 0.989 96 D CA 0.821 54.977 54.000 0.259 0.000 0.827 96 D CB -0.310 40.603 40.800 0.189 0.000 0.966 96 D HN 0.050 nan 8.370 nan 0.000 0.456 97 V N 0.964 120.990 119.914 0.186 0.000 2.287 97 V HA -0.247 3.873 4.120 0.001 0.000 0.248 97 V C 2.585 178.769 176.094 0.149 0.000 1.053 97 V CA 1.788 64.175 62.300 0.144 0.000 1.027 97 V CB -0.461 31.407 31.823 0.075 0.000 0.646 97 V HN 0.135 nan 8.190 nan 0.000 0.447 98 R N -1.055 119.521 120.500 0.128 0.000 2.073 98 R HA -0.227 4.114 4.340 0.001 0.000 0.234 98 R C 2.410 178.771 176.300 0.102 0.000 1.134 98 R CA 2.110 58.267 56.100 0.095 0.000 0.952 98 R CB -0.509 29.838 30.300 0.079 0.000 0.850 98 R HN 0.591 nan 8.270 nan 0.000 0.433 99 Y N 0.266 120.581 120.300 0.025 0.000 2.145 99 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 99 Y C 1.652 177.487 175.900 -0.108 0.000 1.145 99 Y CA 1.831 59.892 58.100 -0.066 0.000 1.148 99 Y CB -0.554 37.830 38.460 -0.127 0.000 0.981 99 Y HN 0.025 nan 8.280 nan 0.000 0.507 100 F N 0.600 120.467 119.950 -0.140 0.000 2.234 100 F HA -0.122 4.405 4.527 0.001 0.000 0.299 100 F C 2.280 177.953 175.800 -0.211 0.000 1.087 100 F CA 1.585 59.445 58.000 -0.233 0.000 1.340 100 F CB -0.294 38.667 39.000 -0.064 0.000 1.031 100 F HN -0.037 nan 8.300 nan 0.000 0.500 101 K N -0.418 119.995 120.400 0.021 0.000 2.211 101 K HA -0.144 4.176 4.320 0.001 0.000 0.203 101 K C 2.152 178.699 176.600 -0.089 0.000 1.050 101 K CA 1.751 58.026 56.287 -0.020 0.000 0.945 101 K CB -0.394 32.107 32.500 0.003 0.000 0.732 101 K HN 0.362 nan 8.250 nan 0.000 0.451 102 T N -0.635 113.816 114.554 -0.172 0.000 2.942 102 T HA -0.054 4.296 4.350 0.001 0.000 0.265 102 T C 1.899 176.452 174.700 -0.244 0.000 1.062 102 T CA 0.889 62.876 62.100 -0.188 0.000 1.139 102 T CB -0.325 68.431 68.868 -0.187 0.000 0.883 102 T HN 0.358 nan 8.240 nan 0.000 0.468 103 I N -1.745 118.584 120.570 -0.401 0.000 3.265 103 I HA 0.455 4.625 4.170 0.001 0.000 0.282 103 I C 0.524 176.517 176.117 -0.207 0.000 1.207 103 I CA -0.269 60.797 61.300 -0.389 0.000 1.449 103 I CB 0.075 37.666 38.000 -0.681 0.000 1.121 103 I HN 0.078 nan 8.210 nan 0.000 0.442 104 L N 2.302 123.445 121.223 -0.132 0.000 2.297 104 L HA 0.550 4.890 4.340 0.001 0.000 0.277 104 L C -0.311 176.540 176.870 -0.032 0.000 1.040 104 L CA 0.166 54.985 54.840 -0.034 0.000 0.867 104 L CB 0.715 42.799 42.059 0.042 0.000 1.244 104 L HN 0.202 nan 8.230 nan 0.000 0.433 105 T N 2.016 116.560 114.554 -0.018 0.000 2.907 105 T HA 0.456 4.807 4.350 0.001 0.000 0.290 105 T C 0.621 175.284 174.700 -0.062 0.000 1.066 105 T CA -0.623 61.467 62.100 -0.016 0.000 1.012 105 T CB 1.229 70.119 68.868 0.036 0.000 1.184 105 T HN 0.477 nan 8.240 nan 0.000 0.522 106 K N 1.132 121.486 120.400 -0.077 0.000 2.404 106 K HA 0.227 4.548 4.320 0.001 0.000 0.194 106 K C 0.213 176.780 176.600 -0.054 0.000 1.023 106 K CA 0.004 56.206 56.287 -0.142 0.000 1.094 106 K CB 0.221 32.647 32.500 -0.124 0.000 0.841 106 K HN 0.525 nan 8.250 nan 0.000 0.523 107 E N 1.581 121.807 120.200 0.043 0.000 2.417 107 E HA 0.003 4.353 4.350 0.001 0.000 0.261 107 E C -0.460 176.277 176.600 0.229 0.000 1.000 107 E CA 0.107 56.564 56.400 0.096 0.000 0.919 107 E CB 1.001 30.748 29.700 0.079 0.000 0.955 107 E HN -0.226 nan 8.360 nan 0.000 0.455 108 V N 5.440 125.458 119.914 0.173 0.000 2.318 108 V HA 0.139 4.260 4.120 0.001 0.000 0.271 108 V C 0.377 176.546 176.094 0.124 0.000 1.030 108 V CA -0.426 62.035 62.300 0.268 0.000 0.844 108 V CB 0.805 32.756 31.823 0.212 0.000 1.015 108 V HN 0.440 nan 8.190 nan 0.000 0.460 109 K N 2.894 123.319 120.400 0.043 0.000 2.098 109 K HA 0.684 5.004 4.320 0.001 0.000 0.261 109 K C 0.595 177.163 176.600 -0.055 0.000 0.987 109 K CA -0.176 56.020 56.287 -0.152 0.000 0.916 109 K CB 1.687 33.863 32.500 -0.540 0.000 1.039 109 K HN 0.771 nan 8.250 nan 0.000 0.455 110 G N 0.498 109.266 108.800 -0.053 0.000 2.613 110 G HA2 0.244 4.205 3.960 0.001 0.000 0.303 110 G HA3 0.244 4.205 3.960 0.001 0.000 0.303 110 G C -0.955 173.936 174.900 -0.016 0.000 1.312 110 G CA -0.379 44.714 45.100 -0.012 0.000 1.036 110 G HN 0.324 nan 8.290 nan 0.000 0.513 111 Q N -0.505 119.296 119.800 0.001 0.000 2.322 111 Q HA 0.326 4.667 4.340 0.001 0.000 0.265 111 Q C 0.892 176.888 176.000 -0.006 0.000 0.985 111 Q CA -0.399 55.404 55.803 0.000 0.000 0.849 111 Q CB 1.815 30.561 28.738 0.013 0.000 1.274 111 Q HN 0.570 nan 8.270 nan 0.000 0.449 112 T N 1.277 115.823 114.554 -0.013 0.000 2.643 112 T HA -0.077 4.273 4.350 0.001 0.000 0.256 112 T C 0.825 175.517 174.700 -0.012 0.000 1.061 112 T CA 0.908 63.000 62.100 -0.014 0.000 1.163 112 T CB -0.209 68.648 68.868 -0.017 0.000 0.865 112 T HN 0.666 nan 8.240 nan 0.000 0.407 113 N N 2.847 121.538 118.700 -0.015 0.000 2.454 113 N HA 0.027 4.767 4.740 0.001 0.000 0.260 113 N C -0.595 174.905 175.510 -0.015 0.000 1.218 113 N CA -0.136 52.903 53.050 -0.018 0.000 0.904 113 N CB 0.482 38.955 38.487 -0.023 0.000 1.065 113 N HN 0.016 nan 8.380 nan 0.000 0.462 114 K N 2.608 122.998 120.400 -0.017 0.000 2.383 114 K HA 0.283 4.603 4.320 0.001 0.000 0.286 114 K C -0.887 175.699 176.600 -0.023 0.000 1.051 114 K CA -0.100 56.179 56.287 -0.014 0.000 0.974 114 K CB -0.106 32.387 32.500 -0.013 0.000 0.968 114 K HN 0.650 nan 8.250 nan 0.000 0.475 115 L N 2.836 124.053 121.223 -0.010 0.000 2.333 115 L HA 0.649 4.990 4.340 0.001 0.000 0.269 115 L C -0.229 176.652 176.870 0.019 0.000 1.010 115 L CA -1.492 53.340 54.840 -0.013 0.000 0.818 115 L CB 2.058 44.123 42.059 0.009 0.000 1.306 115 L HN 0.692 nan 8.230 nan 0.000 0.430 116 A N 0.336 123.176 122.820 0.034 0.000 2.320 116 A HA 0.407 4.728 4.320 0.001 0.000 0.287 116 A C 0.841 178.543 177.584 0.197 0.000 1.181 116 A CA -0.073 52.037 52.037 0.123 0.000 0.831 116 A CB 0.586 19.690 19.000 0.173 0.000 1.102 116 A HN 0.851 nan 8.150 nan 0.000 0.513 117 S N 1.607 117.383 115.700 0.127 0.000 2.527 117 S HA 0.136 4.606 4.470 0.001 0.000 0.222 117 S C 0.294 174.947 174.600 0.088 0.000 0.985 117 S CA 0.475 58.736 58.200 0.102 0.000 0.921 117 S CB -0.226 63.014 63.200 0.066 0.000 0.772 117 S HN 0.515 nan 8.310 nan 0.000 0.529 118 V N 2.466 122.439 119.914 0.099 0.000 2.444 118 V HA 0.472 4.593 4.120 0.001 0.000 0.294 118 V C -0.576 175.541 176.094 0.038 0.000 1.022 118 V CA -0.950 61.381 62.300 0.051 0.000 0.850 118 V CB 1.236 33.077 31.823 0.030 0.000 0.992 118 V HN 0.235 nan 8.190 nan 0.000 0.426 119 I N 8.563 129.083 120.570 -0.083 0.000 2.588 119 I HA 0.236 4.407 4.170 0.001 0.000 0.283 119 I C -0.853 175.240 176.117 -0.040 0.000 1.119 119 I CA -1.616 59.521 61.300 -0.270 0.000 1.419 119 I CB 1.096 38.857 38.000 -0.398 0.000 1.394 119 I HN 0.433 nan 8.210 nan 0.000 0.562 120 P HA -0.041 nan 4.420 nan 0.000 0.222 120 P C -0.738 176.599 177.300 0.061 0.000 1.153 120 P CA 1.072 64.204 63.100 0.055 0.000 0.798 120 P CB 0.023 31.773 31.700 0.084 0.000 0.796 121 D N -3.901 116.538 120.400 0.064 0.000 2.725 121 D HA 0.075 4.715 4.640 0.001 0.000 0.292 121 D C 0.590 176.921 176.300 0.053 0.000 1.288 121 D CA -0.856 53.200 54.000 0.094 0.000 0.784 121 D CB 0.354 41.185 40.800 0.051 0.000 1.308 121 D HN -0.358 nan 8.370 nan 0.000 0.429 122 V N 0.265 120.204 119.914 0.041 0.000 2.427 122 V HA -0.103 4.017 4.120 0.001 0.000 0.248 122 V C 2.531 178.547 176.094 -0.130 0.000 1.051 122 V CA 2.340 64.557 62.300 -0.138 0.000 1.048 122 V CB -1.114 30.657 31.823 -0.088 0.000 0.666 122 V HN 0.787 nan 8.190 nan 0.000 0.456 123 A N 0.106 122.892 122.820 -0.057 0.000 1.917 123 A HA -0.269 4.052 4.320 0.001 0.000 0.219 123 A C 2.408 179.965 177.584 -0.045 0.000 1.182 123 A CA 2.734 54.745 52.037 -0.042 0.000 0.633 123 A CB -1.003 17.989 19.000 -0.013 0.000 0.819 123 A HN 0.507 nan 8.150 nan 0.000 0.448 124 T N -0.170 114.356 114.554 -0.047 0.000 2.821 124 T HA -0.086 4.264 4.350 0.001 0.000 0.267 124 T C 1.823 176.459 174.700 -0.105 0.000 1.046 124 T CA 1.303 63.373 62.100 -0.049 0.000 1.139 124 T CB -0.347 68.496 68.868 -0.042 0.000 0.871 124 T HN 0.324 nan 8.240 nan 0.000 0.454 125 L N 2.145 123.261 121.223 -0.178 0.000 2.012 125 L HA -0.111 4.230 4.340 0.001 0.000 0.210 125 L C 1.948 178.740 176.870 -0.131 0.000 1.073 125 L CA 1.756 56.455 54.840 -0.236 0.000 0.748 125 L CB -0.728 41.044 42.059 -0.478 0.000 0.891 125 L HN 0.104 nan 8.230 nan 0.000 0.431 126 N N -0.949 117.679 118.700 -0.120 0.000 2.188 126 N HA -0.169 4.571 4.740 0.001 0.000 0.184 126 N C 2.074 177.613 175.510 0.049 0.000 1.018 126 N CA 1.371 54.395 53.050 -0.044 0.000 0.858 126 N CB -0.464 37.977 38.487 -0.076 0.000 0.989 126 N HN 0.488 nan 8.380 nan 0.000 0.426 127 S N 0.717 116.427 115.700 0.017 0.000 2.368 127 S HA -0.002 4.469 4.470 0.001 0.000 0.225 127 S C 1.992 176.620 174.600 0.047 0.000 1.030 127 S CA 0.688 58.911 58.200 0.037 0.000 0.999 127 S CB -0.232 62.986 63.200 0.030 0.000 0.844 127 S HN 0.227 nan 8.310 nan 0.000 0.459 128 L N -0.095 121.148 121.223 0.033 0.000 2.046 128 L HA -0.025 4.316 4.340 0.001 0.000 0.208 128 L C 2.317 179.207 176.870 0.034 0.000 1.077 128 L CA 1.665 56.523 54.840 0.030 0.000 0.747 128 L CB -0.649 41.409 42.059 -0.003 0.000 0.896 128 L HN 0.385 nan 8.230 nan 0.000 0.432 129 F N 1.302 121.209 119.950 -0.072 0.000 2.095 129 F HA -0.274 4.254 4.527 0.001 0.000 0.298 129 F C 2.430 178.203 175.800 -0.044 0.000 1.104 129 F CA 1.764 59.720 58.000 -0.073 0.000 1.232 129 F CB -0.225 38.714 39.000 -0.100 0.000 0.987 129 F HN 0.123 nan 8.300 nan 0.000 0.475 130 N N 0.390 119.137 118.700 0.078 0.000 2.166 130 N HA -0.174 4.566 4.740 0.001 0.000 0.186 130 N C 1.798 177.264 175.510 -0.072 0.000 1.019 130 N CA 1.462 54.512 53.050 0.000 0.000 0.856 130 N CB -0.528 38.008 38.487 0.082 0.000 0.993 130 N HN 0.545 nan 8.380 nan 0.000 0.426 131 Q N 0.307 120.083 119.800 -0.040 0.000 2.084 131 Q HA -0.010 4.330 4.340 0.001 0.000 0.202 131 Q C 2.104 178.074 176.000 -0.049 0.000 0.978 131 Q CA 0.855 56.642 55.803 -0.027 0.000 0.844 131 Q CB -0.032 28.708 28.738 0.003 0.000 0.898 131 Q HN 0.402 nan 8.270 nan 0.000 0.426 132 I N 0.658 121.167 120.570 -0.102 0.000 2.202 132 I HA -0.275 3.895 4.170 0.001 0.000 0.242 132 I C 2.477 178.551 176.117 -0.072 0.000 1.091 132 I CA 1.112 62.367 61.300 -0.074 0.000 1.368 132 I CB -0.184 37.743 38.000 -0.121 0.000 1.058 132 I HN 0.113 nan 8.210 nan 0.000 0.410 133 K N 0.848 121.062 120.400 -0.310 0.000 2.147 133 K HA -0.178 4.143 4.320 0.001 0.000 0.205 133 K C 1.742 178.311 176.600 -0.051 0.000 1.049 133 K CA 1.302 57.434 56.287 -0.258 0.000 0.936 133 K CB 0.004 32.252 32.500 -0.421 0.000 0.722 133 K HN 0.225 nan 8.250 nan 0.000 0.446 134 N N 0.739 119.412 118.700 -0.045 0.000 2.443 134 N HA -0.115 4.626 4.740 0.001 0.000 0.184 134 N C 0.909 176.433 175.510 0.024 0.000 1.037 134 N CA 0.813 53.861 53.050 -0.002 0.000 0.896 134 N CB 0.111 38.595 38.487 -0.005 0.000 0.959 134 N HN 0.246 nan 8.380 nan 0.000 0.442 135 Q N -0.140 119.687 119.800 0.046 0.000 2.280 135 Q HA 0.212 4.553 4.340 0.001 0.000 0.201 135 Q C -0.191 175.848 176.000 0.065 0.000 0.890 135 Q CA -0.036 55.794 55.803 0.044 0.000 0.947 135 Q CB 0.164 28.918 28.738 0.027 0.000 1.081 135 Q HN 0.105 nan 8.270 nan 0.000 0.502 136 S N 0.753 116.539 115.700 0.143 0.000 2.549 136 S HA 0.063 4.533 4.470 0.001 0.000 0.283 136 S C 0.407 175.061 174.600 0.088 0.000 1.320 136 S CA -0.394 57.926 58.200 0.201 0.000 1.058 136 S CB 0.494 63.861 63.200 0.279 0.000 0.882 136 S HN 0.318 nan 8.310 nan 0.000 0.498 137 c N 2.759 121.390 118.600 0.052 0.000 2.634 137 c HA 0.454 5.024 4.570 0.001 0.000 0.417 137 c C 1.818 175.943 174.090 0.059 0.000 1.334 137 c CA 0.854 57.206 56.329 0.038 0.000 1.829 137 c CB -0.823 41.703 42.510 0.025 0.000 2.665 137 c HN 1.228 nan 8.230 nan 0.000 0.614 138 G N 2.358 111.182 108.800 0.040 0.000 2.213 138 G HA2 -0.179 3.782 3.960 0.001 0.000 0.236 138 G HA3 -0.179 3.782 3.960 0.001 0.000 0.236 138 G C 0.082 175.003 174.900 0.036 0.000 0.991 138 G CA 0.321 45.445 45.100 0.039 0.000 0.629 138 G HN 1.104 nan 8.290 nan 0.000 0.517 139 T N -0.914 113.663 114.554 0.037 0.000 2.875 139 T HA 0.648 4.999 4.350 0.001 0.000 0.284 139 T C 1.621 176.333 174.700 0.021 0.000 0.995 139 T CA 0.774 62.892 62.100 0.030 0.000 1.060 139 T CB 1.712 70.601 68.868 0.035 0.000 0.967 139 T HN 1.030 nan 8.240 nan 0.000 0.476 140 S N 1.344 117.054 115.700 0.017 0.000 2.447 140 S HA -0.147 4.324 4.470 0.001 0.000 0.233 140 S C 1.979 176.585 174.600 0.011 0.000 1.006 140 S CA 1.109 59.317 58.200 0.012 0.000 0.957 140 S CB -1.335 61.872 63.200 0.011 0.000 0.773 140 S HN 0.978 nan 8.310 nan 0.000 0.507 141 T N 0.335 114.897 114.554 0.013 0.000 2.951 141 T HA 0.359 4.709 4.350 0.001 0.000 0.268 141 T C 0.897 175.603 174.700 0.009 0.000 1.073 141 T CA 0.446 62.552 62.100 0.010 0.000 1.134 141 T CB -0.667 68.208 68.868 0.011 0.000 0.884 141 T HN 0.604 nan 8.240 nan 0.000 0.479 142 A N 1.592 124.419 122.820 0.011 0.000 2.462 142 A HA 0.557 4.877 4.320 0.001 0.000 0.243 142 A C 0.521 178.106 177.584 0.001 0.000 1.076 142 A CA -0.517 51.525 52.037 0.008 0.000 0.773 142 A CB 0.172 19.179 19.000 0.012 0.000 1.010 142 A HN 0.417 nan 8.150 nan 0.000 0.493 143 S N 0.564 116.261 115.700 -0.004 0.000 2.687 143 S HA 0.498 4.969 4.470 0.001 0.000 0.283 143 S C 0.386 174.977 174.600 -0.014 0.000 1.170 143 S CA -0.553 57.642 58.200 -0.008 0.000 1.008 143 S CB 1.265 64.460 63.200 -0.009 0.000 1.026 143 S HN 0.742 nan 8.310 nan 0.000 0.541 144 S N 2.767 118.458 115.700 -0.016 0.000 2.562 144 S HA 0.441 4.911 4.470 0.001 0.000 0.275 144 S C -2.318 172.267 174.600 -0.025 0.000 1.281 144 S CA -0.953 57.234 58.200 -0.021 0.000 1.045 144 S CB 0.207 63.395 63.200 -0.020 0.000 0.962 144 S HN 0.451 nan 8.310 nan 0.000 0.503 145 P HA 0.305 nan 4.420 nan 0.000 0.280 145 P C -0.220 177.053 177.300 -0.045 0.000 1.244 145 P CA -0.723 62.353 63.100 -0.039 0.000 0.784 145 P CB 0.001 31.672 31.700 -0.049 0.000 0.913 146 c N 2.267 120.841 118.600 -0.043 0.000 2.649 146 c HA 0.497 5.068 4.570 0.001 0.000 0.377 146 c C 0.707 174.732 174.090 -0.108 0.000 1.321 146 c CA -1.049 55.248 56.329 -0.054 0.000 2.368 146 c CB -0.615 41.879 42.510 -0.027 0.000 2.597 146 c HN 0.464 nan 8.230 nan 0.000 0.678 147 I N 2.448 122.907 120.570 -0.185 0.000 2.371 147 I HA 0.187 4.358 4.170 0.001 0.000 0.290 147 I C 1.240 177.088 176.117 -0.447 0.000 1.028 147 I CA 0.186 61.231 61.300 -0.424 0.000 1.345 147 I CB 1.288 38.822 38.000 -0.777 0.000 1.407 147 I HN 0.906 nan 8.210 nan 0.000 0.501 148 T N 2.384 116.758 114.554 -0.299 0.000 3.624 148 T HA 0.133 4.484 4.350 0.001 0.000 0.231 148 T C 0.992 175.700 174.700 0.014 0.000 0.865 148 T CA -0.276 61.792 62.100 -0.053 0.000 0.926 148 T CB -0.720 68.225 68.868 0.130 0.000 1.189 148 T HN 0.356 nan 8.240 nan 0.000 0.640 149 F N 2.246 122.254 119.950 0.097 0.000 2.161 149 F HA -0.054 4.473 4.527 0.001 0.000 0.300 149 F C 2.544 178.403 175.800 0.099 0.000 1.089 149 F CA 0.970 59.024 58.000 0.091 0.000 1.282 149 F CB -0.454 38.584 39.000 0.064 0.000 1.010 149 F HN 0.413 nan 8.300 nan 0.000 0.485 150 R N -0.797 119.869 120.500 0.276 0.000 2.316 150 R HA -0.146 4.194 4.340 0.001 0.000 0.202 150 R C -0.051 176.374 176.300 0.208 0.000 1.029 150 R CA 0.772 56.990 56.100 0.197 0.000 1.018 150 R CB -0.786 29.604 30.300 0.150 0.000 0.888 150 R HN 0.318 nan 8.270 nan 0.000 0.471 151 Y N 2.935 123.272 120.300 0.061 0.000 2.854 151 Y HA 0.377 4.928 4.550 0.001 0.000 0.330 151 Y C -2.189 173.726 175.900 0.025 0.000 1.037 151 Y CA -3.552 54.549 58.100 0.001 0.000 1.263 151 Y CB 1.741 40.169 38.460 -0.054 0.000 1.120 151 Y HN -0.063 nan 8.280 nan 0.000 0.532 152 P HA -0.032 nan 4.420 nan 0.000 0.255 152 P C 1.206 178.442 177.300 -0.106 0.000 1.248 152 P CA 0.511 63.585 63.100 -0.044 0.000 0.807 152 P CB 0.700 32.440 31.700 0.067 0.000 1.150 153 V N -0.002 119.524 119.914 -0.646 0.000 2.287 153 V HA -0.133 3.987 4.120 0.001 0.000 0.248 153 V C 1.211 177.206 176.094 -0.165 0.000 1.053 153 V CA 2.078 64.100 62.300 -0.463 0.000 1.027 153 V CB -0.716 30.655 31.823 -0.753 0.000 0.646 153 V HN 0.238 nan 8.190 nan 0.000 0.447 154 D N -3.754 116.445 120.400 -0.336 0.000 2.665 154 D HA 0.477 5.117 4.640 0.001 0.000 0.287 154 D C 0.281 176.594 176.300 0.021 0.000 1.266 154 D CA 0.466 54.425 54.000 -0.068 0.000 0.830 154 D CB 1.524 42.390 40.800 0.110 0.000 1.356 154 D HN 0.259 nan 8.370 nan 0.000 0.437 155 G N -0.297 108.513 108.800 0.016 0.000 2.141 155 G HA2 -0.293 3.667 3.960 0.001 0.000 0.231 155 G HA3 -0.293 3.667 3.960 0.001 0.000 0.231 155 G C 1.418 176.022 174.900 -0.493 0.000 0.984 155 G CA 0.907 45.816 45.100 -0.318 0.000 0.660 155 G HN 0.984 nan 8.290 nan 0.000 0.525 156 C N -0.459 118.643 119.300 -0.330 0.000 2.403 156 C HA -0.064 4.397 4.460 0.001 0.000 0.277 156 C C 2.520 177.406 174.990 -0.173 0.000 1.248 156 C CA 1.882 60.779 59.018 -0.202 0.000 1.762 156 C CB -1.872 25.737 27.740 -0.218 0.000 2.014 156 C HN 1.085 nan 8.230 nan 0.000 0.486 157 Y N 2.209 122.478 120.300 -0.053 0.000 2.181 157 Y HA 0.154 4.704 4.550 0.001 0.000 0.288 157 Y C 2.558 178.435 175.900 -0.039 0.000 1.146 157 Y CA 1.105 59.139 58.100 -0.110 0.000 1.164 157 Y CB -1.462 36.830 38.460 -0.280 0.000 0.982 157 Y HN 0.278 nan 8.280 nan 0.000 0.515 158 A N 1.447 124.077 122.820 -0.316 0.000 1.897 158 A HA -0.074 4.246 4.320 0.001 0.000 0.215 158 A C 2.322 179.923 177.584 0.028 0.000 1.181 158 A CA 1.166 53.227 52.037 0.039 0.000 0.620 158 A CB -0.562 18.351 19.000 -0.145 0.000 0.821 158 A HN 0.492 nan 8.150 nan 0.000 0.443 159 R N -0.299 120.144 120.500 -0.095 0.000 2.081 159 R HA -0.108 4.233 4.340 0.001 0.000 0.235 159 R C 2.431 178.743 176.300 0.019 0.000 1.131 159 R CA 1.296 57.335 56.100 -0.102 0.000 0.960 159 R CB -0.501 29.725 30.300 -0.124 0.000 0.856 159 R HN 0.498 nan 8.270 nan 0.000 0.436 160 A N 0.464 123.315 122.820 0.052 0.000 1.930 160 A HA -0.186 4.135 4.320 0.001 0.000 0.217 160 A C 1.818 179.505 177.584 0.171 0.000 1.175 160 A CA 1.436 53.514 52.037 0.068 0.000 0.627 160 A CB -0.559 18.427 19.000 -0.022 0.000 0.815 160 A HN 0.273 nan 8.150 nan 0.000 0.443 161 H N -0.604 118.548 119.070 0.137 0.000 2.389 161 H HA -0.003 4.553 4.556 0.001 0.000 0.299 161 H C 2.001 177.387 175.328 0.098 0.000 1.081 161 H CA 1.808 57.965 56.048 0.182 0.000 1.345 161 H CB 0.060 30.035 29.762 0.355 0.000 1.393 161 H HN 0.389 nan 8.280 nan 0.000 0.520 162 K N -0.078 120.406 120.400 0.140 0.000 2.097 162 K HA -0.042 4.279 4.320 0.001 0.000 0.205 162 K C 2.134 178.746 176.600 0.020 0.000 1.050 162 K CA 1.127 57.437 56.287 0.037 0.000 0.938 162 K CB -0.104 32.392 32.500 -0.008 0.000 0.718 162 K HN 0.256 nan 8.250 nan 0.000 0.442 163 M N -0.248 119.381 119.600 0.048 0.000 2.117 163 M HA -0.182 4.298 4.480 0.001 0.000 0.262 163 M C 2.324 178.638 176.300 0.024 0.000 1.065 163 M CA 1.768 57.103 55.300 0.059 0.000 1.114 163 M CB -0.328 32.328 32.600 0.094 0.000 1.361 163 M HN 0.134 nan 8.290 nan 0.000 0.408 164 R N 0.590 121.094 120.500 0.007 0.000 2.091 164 R HA -0.226 4.115 4.340 0.001 0.000 0.238 164 R C 2.175 178.452 176.300 -0.039 0.000 1.136 164 R CA 1.963 58.050 56.100 -0.022 0.000 0.959 164 R CB -0.343 29.924 30.300 -0.055 0.000 0.856 164 R HN 0.453 nan 8.270 nan 0.000 0.437 165 Q N 0.455 120.216 119.800 -0.064 0.000 2.135 165 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 165 Q C 2.052 178.042 176.000 -0.017 0.000 0.981 165 Q CA 1.921 57.691 55.803 -0.055 0.000 0.856 165 Q CB -0.101 28.603 28.738 -0.057 0.000 0.902 165 Q HN 0.509 nan 8.270 nan 0.000 0.425 166 I N 0.278 120.848 120.570 0.000 0.000 2.226 166 I HA -0.301 3.869 4.170 0.001 0.000 0.245 166 I C 2.024 178.165 176.117 0.041 0.000 1.100 166 I CA 0.624 61.934 61.300 0.016 0.000 1.374 166 I CB -0.188 37.824 38.000 0.020 0.000 1.057 166 I HN 0.245 nan 8.210 nan 0.000 0.413 167 L N -0.163 121.092 121.223 0.055 0.000 2.042 167 L HA -0.234 4.107 4.340 0.001 0.000 0.210 167 L C 2.517 179.450 176.870 0.105 0.000 1.076 167 L CA 2.022 56.933 54.840 0.118 0.000 0.749 167 L CB -0.583 41.542 42.059 0.111 0.000 0.893 167 L HN 0.214 nan 8.230 nan 0.000 0.432 168 M N -1.132 118.491 119.600 0.038 0.000 2.213 168 M HA -0.178 4.303 4.480 0.001 0.000 0.263 168 M C 1.620 177.906 176.300 -0.023 0.000 1.062 168 M CA 1.148 56.449 55.300 0.000 0.000 1.105 168 M CB -0.460 32.128 32.600 -0.020 0.000 1.385 168 M HN 0.262 nan 8.290 nan 0.000 0.417 169 N N 0.613 119.307 118.700 -0.010 0.000 2.443 169 N HA -0.085 4.655 4.740 0.001 0.000 0.184 169 N C 0.765 176.260 175.510 -0.026 0.000 1.037 169 N CA 0.867 53.906 53.050 -0.018 0.000 0.896 169 N CB -0.425 38.058 38.487 -0.006 0.000 0.959 169 N HN 0.481 nan 8.380 nan 0.000 0.442 170 N N -0.321 118.370 118.700 -0.015 0.000 2.236 170 N HA 0.076 4.816 4.740 0.001 0.000 0.196 170 N C 0.578 175.898 175.510 -0.315 0.000 1.114 170 N CA 0.422 53.443 53.050 -0.049 0.000 0.859 170 N CB 1.018 39.594 38.487 0.149 0.000 0.982 170 N HN 0.203 nan 8.380 nan 0.000 0.493 171 G N 0.856 109.492 108.800 -0.273 0.000 2.137 171 G HA2 -0.267 3.694 3.960 0.001 0.000 0.237 171 G HA3 -0.267 3.694 3.960 0.001 0.000 0.237 171 G C -0.484 174.114 174.900 -0.503 0.000 1.002 171 G CA 0.011 44.885 45.100 -0.378 0.000 0.702 171 G HN 0.372 nan 8.290 nan 0.000 0.515 172 Y N -0.375 119.925 120.300 -0.000 0.000 2.509 172 Y HA 0.706 5.256 4.550 0.001 0.000 0.341 172 Y C 0.379 176.278 175.900 -0.000 0.000 1.038 172 Y CA -1.062 57.040 58.100 0.004 0.000 1.089 172 Y CB 1.781 40.246 38.460 0.008 0.000 1.241 172 Y HN 0.100 nan 8.280 nan 0.000 0.468 173 D N 0.008 120.519 120.400 0.186 0.000 2.621 173 D HA 0.709 5.350 4.640 0.001 0.000 0.255 173 D C -1.020 175.334 176.300 0.089 0.000 1.122 173 D CA -0.216 53.846 54.000 0.104 0.000 1.096 173 D CB 2.007 42.849 40.800 0.071 0.000 1.282 173 D HN 0.737 nan 8.370 nan 0.000 0.619 174 C N -1.669 117.664 119.300 0.054 0.000 3.314 174 C HA 0.703 5.164 4.460 0.001 0.000 0.344 174 C C -0.548 174.459 174.990 0.028 0.000 1.461 174 C CA -0.801 58.235 59.018 0.030 0.000 1.249 174 C CB 0.693 28.435 27.740 0.004 0.000 1.632 174 C HN 0.612 nan 8.230 nan 0.000 0.452 175 E N 0.633 120.839 120.200 0.010 0.000 2.254 175 E HA 0.525 4.875 4.350 0.001 0.000 0.261 175 E C -0.642 175.942 176.600 -0.027 0.000 1.051 175 E CA -0.675 55.735 56.400 0.016 0.000 0.902 175 E CB 0.849 30.566 29.700 0.028 0.000 1.168 175 E HN 0.417 nan 8.360 nan 0.000 0.423 176 K N 1.546 121.938 120.400 -0.013 0.000 2.123 176 K HA 0.249 4.570 4.320 0.001 0.000 0.259 176 K C -0.792 175.740 176.600 -0.113 0.000 0.960 176 K CA -0.474 55.726 56.287 -0.145 0.000 0.872 176 K CB 1.675 34.064 32.500 -0.186 0.000 1.079 176 K HN 0.445 nan 8.250 nan 0.000 0.440 177 Q N 2.443 122.085 119.800 -0.263 0.000 2.333 177 Q HA 0.364 4.705 4.340 0.001 0.000 0.268 177 Q C -1.416 174.533 176.000 -0.086 0.000 1.007 177 Q CA -0.507 55.258 55.803 -0.064 0.000 0.810 177 Q CB 0.708 29.379 28.738 -0.112 0.000 1.264 177 Q HN 0.358 nan 8.270 nan 0.000 0.452 178 F N 2.695 122.764 119.950 0.198 0.000 2.415 178 F HA 0.478 5.006 4.527 0.001 0.000 0.348 178 F C -0.094 175.767 175.800 0.101 0.000 1.119 178 F CA -0.702 57.356 58.000 0.097 0.000 1.069 178 F CB 1.700 40.690 39.000 -0.017 0.000 1.124 178 F HN 0.278 nan 8.300 nan 0.000 0.472 179 V N 5.552 125.543 119.914 0.129 0.000 2.555 179 V HA 0.582 4.702 4.120 0.001 0.000 0.302 179 V C -1.531 174.535 176.094 -0.047 0.000 1.038 179 V CA -0.727 61.659 62.300 0.144 0.000 0.887 179 V CB 1.564 33.431 31.823 0.074 0.000 0.991 179 V HN 0.636 nan 8.190 nan 0.000 0.434 180 Y N 4.391 124.878 120.300 0.312 0.000 2.499 180 Y HA 0.948 5.498 4.550 0.001 0.000 0.347 180 Y C 0.648 176.690 175.900 0.237 0.000 0.987 180 Y CA 0.185 58.459 58.100 0.291 0.000 1.044 180 Y CB 2.542 41.142 38.460 0.233 0.000 1.245 180 Y HN 1.032 nan 8.280 nan 0.000 0.461 181 G N 1.116 110.157 108.800 0.403 0.000 2.368 181 G HA2 -0.018 3.942 3.960 0.001 0.000 0.269 181 G HA3 -0.018 3.942 3.960 0.001 0.000 0.269 181 G C -1.813 173.304 174.900 0.362 0.000 1.291 181 G CA -1.209 44.082 45.100 0.319 0.000 0.903 181 G HN 0.493 nan 8.290 nan 0.000 0.483 182 N N 1.085 119.952 118.700 0.278 0.000 2.868 182 N HA 0.441 5.181 4.740 0.001 0.000 0.252 182 N C -0.039 175.600 175.510 0.215 0.000 1.130 182 N CA -0.166 53.048 53.050 0.274 0.000 1.026 182 N CB -0.516 38.034 38.487 0.104 0.000 1.335 182 N HN 0.485 nan 8.380 nan 0.000 0.516 183 L N 1.900 123.292 121.223 0.282 0.000 2.357 183 L HA 0.509 4.850 4.340 0.001 0.000 0.273 183 L C 0.395 177.269 176.870 0.006 0.000 1.080 183 L CA -0.607 54.326 54.840 0.155 0.000 0.803 183 L CB 1.156 43.366 42.059 0.251 0.000 1.174 183 L HN 0.206 nan 8.230 nan 0.000 0.443 184 K N 1.929 122.247 120.400 -0.136 0.000 2.501 184 K HA 0.805 5.126 4.320 0.001 0.000 0.252 184 K C -1.369 174.990 176.600 -0.401 0.000 0.934 184 K CA -0.613 55.490 56.287 -0.307 0.000 0.797 184 K CB 2.674 35.056 32.500 -0.196 0.000 1.270 184 K HN 0.693 nan 8.250 nan 0.000 0.431 185 A N 1.040 123.483 122.820 -0.629 0.000 2.475 185 A HA 0.684 5.004 4.320 0.001 0.000 0.301 185 A C -1.178 176.144 177.584 -0.438 0.000 1.059 185 A CA -0.652 51.057 52.037 -0.546 0.000 0.710 185 A CB 1.991 20.533 19.000 -0.762 0.000 1.288 185 A HN 0.476 nan 8.150 nan 0.000 0.408 186 S N -0.365 115.156 115.700 -0.299 0.000 2.501 186 S HA 0.506 4.976 4.470 0.001 0.000 0.301 186 S C 1.143 175.625 174.600 -0.197 0.000 1.096 186 S CA 0.283 58.346 58.200 -0.228 0.000 1.063 186 S CB 1.071 64.168 63.200 -0.173 0.000 1.042 186 S HN 1.358 nan 8.310 nan 0.000 0.494 187 T N 1.178 115.638 114.554 -0.156 0.000 3.113 187 T HA 0.343 4.694 4.350 0.001 0.000 0.256 187 T C 1.436 176.078 174.700 -0.096 0.000 1.131 187 T CA 0.861 62.895 62.100 -0.111 0.000 1.074 187 T CB -0.196 68.628 68.868 -0.074 0.000 0.944 187 T HN 1.543 nan 8.240 nan 0.000 0.516 188 G N 0.877 109.616 108.800 -0.102 0.000 2.259 188 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 188 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 188 G C 1.069 175.930 174.900 -0.065 0.000 1.001 188 G CA 0.756 45.808 45.100 -0.080 0.000 0.627 188 G HN 1.030 nan 8.290 nan 0.000 0.501 189 T N -2.703 111.813 114.554 -0.064 0.000 2.954 189 T HA 0.472 4.823 4.350 0.001 0.000 0.252 189 T C 1.005 175.668 174.700 -0.063 0.000 0.983 189 T CA 1.433 63.501 62.100 -0.053 0.000 0.941 189 T CB 0.130 68.975 68.868 -0.037 0.000 1.141 189 T HN 1.880 nan 8.240 nan 0.000 0.500 190 c N 0.147 118.698 118.600 -0.082 0.000 3.288 190 c HA 0.878 5.448 4.570 0.001 0.000 0.318 190 c C -0.515 173.490 174.090 -0.142 0.000 1.356 190 c CA -1.486 54.785 56.329 -0.097 0.000 1.359 190 c CB 1.096 43.558 42.510 -0.080 0.000 1.688 190 c HN 0.481 nan 8.230 nan 0.000 0.467 191 c N 1.635 120.137 118.600 -0.162 0.000 2.454 191 c HA 0.944 5.514 4.570 0.001 0.000 0.336 191 c C 0.369 174.292 174.090 -0.278 0.000 1.189 191 c CA -0.265 55.925 56.329 -0.232 0.000 1.877 191 c CB 1.100 43.485 42.510 -0.208 0.000 2.348 191 c HN 1.087 nan 8.230 nan 0.000 0.508 192 V N -0.249 119.405 119.914 -0.433 0.000 2.960 192 V HA 0.988 5.108 4.120 0.001 0.000 0.315 192 V C -0.225 175.496 176.094 -0.621 0.000 1.087 192 V CA -0.639 61.357 62.300 -0.506 0.000 0.982 192 V CB 1.473 32.931 31.823 -0.608 0.000 1.039 192 V HN 1.162 nan 8.190 nan 0.000 0.437 193 A N 3.058 125.634 122.820 -0.407 0.000 2.318 193 A HA 0.884 5.204 4.320 0.001 0.000 0.324 193 A C -1.198 176.345 177.584 -0.068 0.000 1.170 193 A CA -0.470 51.447 52.037 -0.200 0.000 0.810 193 A CB 0.859 19.881 19.000 0.036 0.000 1.198 193 A HN 0.856 nan 8.150 nan 0.000 0.484 194 W N 0.578 121.879 121.300 0.002 0.000 3.033 194 W HA 0.393 5.053 4.660 0.001 0.000 0.336 194 W C 0.921 177.267 176.519 -0.288 0.000 1.173 194 W CA -0.676 56.556 57.345 -0.190 0.000 1.185 194 W CB 1.837 31.174 29.460 -0.205 0.000 1.425 194 W HN 0.847 nan 8.180 nan 0.000 0.536 195 S N 0.348 115.823 115.700 -0.374 0.000 2.478 195 S HA 0.068 4.538 4.470 0.001 0.000 0.222 195 S C -0.062 174.696 174.600 0.263 0.000 1.008 195 S CA 0.883 58.915 58.200 -0.281 0.000 0.928 195 S CB -0.046 62.879 63.200 -0.459 0.000 0.781 195 S HN 0.464 nan 8.310 nan 0.000 0.518 196 Y N -0.854 119.484 120.300 0.064 0.000 2.713 196 Y HA 0.768 5.319 4.550 0.001 0.000 0.335 196 Y C -1.189 174.688 175.900 -0.039 0.000 1.222 196 Y CA -1.564 56.550 58.100 0.024 0.000 1.061 196 Y CB 0.390 38.829 38.460 -0.035 0.000 1.314 196 Y HN 0.133 nan 8.280 nan 0.000 0.453 197 H N 0.487 119.305 119.070 -0.420 0.000 3.016 197 H HA 0.823 5.379 4.556 0.001 0.000 0.362 197 H C -2.002 173.251 175.328 -0.124 0.000 1.233 197 H CA -0.821 54.847 56.048 -0.634 0.000 1.124 197 H CB 2.247 31.646 29.762 -0.605 0.000 1.850 197 H HN 0.919 nan 8.280 nan 0.000 0.549 198 V N 1.808 121.382 119.914 -0.567 0.000 3.012 198 V HA 0.923 5.043 4.120 0.001 0.000 0.307 198 V C -1.389 174.392 176.094 -0.522 0.000 1.166 198 V CA 0.311 62.350 62.300 -0.435 0.000 0.974 198 V CB 1.550 32.985 31.823 -0.647 0.000 1.040 198 V HN 1.201 nan 8.190 nan 0.000 0.428 199 A N 4.857 127.342 122.820 -0.557 0.000 2.568 199 A HA 0.864 5.184 4.320 0.001 0.000 0.291 199 A C -0.819 176.472 177.584 -0.488 0.000 1.159 199 A CA -0.432 51.288 52.037 -0.527 0.000 0.679 199 A CB 1.430 19.989 19.000 -0.735 0.000 1.285 199 A HN 1.679 nan 8.150 nan 0.000 0.428 200 I N -1.131 119.238 120.570 -0.335 0.000 2.472 200 I HA 0.693 4.863 4.170 0.001 0.000 0.290 200 I C -0.706 175.236 176.117 -0.292 0.000 1.016 200 I CA -0.523 60.632 61.300 -0.241 0.000 1.348 200 I CB 1.030 38.960 38.000 -0.116 0.000 1.417 200 I HN 0.468 nan 8.210 nan 0.000 0.521 201 L N 7.575 128.668 121.223 -0.218 0.000 2.318 201 L HA 0.520 4.860 4.340 0.001 0.000 0.277 201 L C -0.768 176.050 176.870 -0.087 0.000 1.008 201 L CA -0.326 54.404 54.840 -0.184 0.000 0.846 201 L CB 1.306 43.270 42.059 -0.158 0.000 1.220 201 L HN 0.545 nan 8.230 nan 0.000 0.423 202 V N 3.787 123.661 119.914 -0.067 0.000 2.394 202 V HA 0.510 4.631 4.120 0.001 0.000 0.282 202 V C 0.388 176.519 176.094 0.061 0.000 1.031 202 V CA -0.460 61.829 62.300 -0.019 0.000 0.881 202 V CB 1.470 33.263 31.823 -0.049 0.000 0.982 202 V HN 0.819 nan 8.190 nan 0.000 0.451 203 S N 4.510 120.242 115.700 0.053 0.000 2.525 203 S HA 0.753 5.224 4.470 0.001 0.000 0.278 203 S C -0.796 173.870 174.600 0.110 0.000 1.234 203 S CA -0.397 57.837 58.200 0.056 0.000 1.058 203 S CB 0.680 63.883 63.200 0.006 0.000 0.983 203 S HN 0.755 nan 8.310 nan 0.000 0.495 204 Y N 0.003 120.256 120.300 -0.077 0.000 2.609 204 Y HA 0.632 5.183 4.550 0.001 0.000 0.336 204 Y C -1.177 174.689 175.900 -0.058 0.000 1.129 204 Y CA -1.510 56.538 58.100 -0.088 0.000 1.040 204 Y CB 0.613 39.006 38.460 -0.112 0.000 1.310 204 Y HN 0.162 nan 8.280 nan 0.000 0.460 205 K N 3.317 123.667 120.400 -0.082 0.000 2.258 205 K HA 0.188 4.508 4.320 0.001 0.000 0.284 205 K C -0.279 176.271 176.600 -0.084 0.000 1.051 205 K CA -0.291 55.916 56.287 -0.134 0.000 0.923 205 K CB 0.648 33.130 32.500 -0.030 0.000 1.046 205 K HN 0.994 nan 8.250 nan 0.000 0.474 206 N N 0.987 119.571 118.700 -0.192 0.000 2.328 206 N HA 0.053 4.793 4.740 0.001 0.000 0.277 206 N C 0.829 176.343 175.510 0.006 0.000 1.286 206 N CA 0.108 53.129 53.050 -0.047 0.000 0.949 206 N CB 0.004 38.430 38.487 -0.100 0.000 1.136 206 N HN 0.329 nan 8.380 nan 0.000 0.550 207 A N -1.071 121.763 122.820 0.023 0.000 2.125 207 A HA -0.042 4.278 4.320 0.001 0.000 0.219 207 A C 1.524 179.109 177.584 0.001 0.000 1.156 207 A CA 1.227 53.275 52.037 0.017 0.000 0.671 207 A CB -0.771 18.240 19.000 0.018 0.000 0.794 207 A HN 0.633 nan 8.150 nan 0.000 0.459 208 S N -1.748 113.945 115.700 -0.012 0.000 2.557 208 S HA 0.398 4.869 4.470 0.001 0.000 0.223 208 S C 1.247 175.834 174.600 -0.022 0.000 0.969 208 S CA 0.520 58.711 58.200 -0.016 0.000 0.927 208 S CB 0.296 63.485 63.200 -0.019 0.000 0.806 208 S HN 1.524 nan 8.310 nan 0.000 0.489 209 G N 1.309 110.092 108.800 -0.028 0.000 2.143 209 G HA2 -0.241 3.720 3.960 0.001 0.000 0.248 209 G HA3 -0.241 3.720 3.960 0.001 0.000 0.248 209 G C 0.061 174.929 174.900 -0.053 0.000 0.991 209 G CA 0.146 45.227 45.100 -0.032 0.000 0.689 209 G HN 0.427 nan 8.290 nan 0.000 0.522 210 V N 1.168 121.036 119.914 -0.075 0.000 2.481 210 V HA 0.532 4.652 4.120 0.001 0.000 0.286 210 V C 1.021 177.017 176.094 -0.164 0.000 1.042 210 V CA -0.048 62.195 62.300 -0.094 0.000 0.928 210 V CB 1.642 33.417 31.823 -0.080 0.000 0.986 210 V HN 0.297 nan 8.190 nan 0.000 0.462 211 T N 5.556 120.018 114.554 -0.154 0.000 2.834 211 T HA 0.296 4.646 4.350 0.001 0.000 0.298 211 T C -0.070 174.466 174.700 -0.272 0.000 0.966 211 T CA -0.025 61.942 62.100 -0.221 0.000 1.141 211 T CB 0.253 69.043 68.868 -0.130 0.000 0.905 211 T HN 0.736 nan 8.240 nan 0.000 0.535 212 E N 1.888 121.792 120.200 -0.492 0.000 2.339 212 E HA 0.533 4.883 4.350 0.001 0.000 0.262 212 E C -0.580 175.853 176.600 -0.279 0.000 0.934 212 E CA -1.094 55.069 56.400 -0.395 0.000 0.802 212 E CB 1.971 31.397 29.700 -0.457 0.000 1.275 212 E HN 0.412 nan 8.360 nan 0.000 0.427 213 K N 1.181 121.550 120.400 -0.052 0.000 2.375 213 K HA 0.554 4.874 4.320 0.001 0.000 0.249 213 K C -0.681 175.980 176.600 0.102 0.000 0.942 213 K CA -0.991 55.330 56.287 0.057 0.000 0.806 213 K CB 1.880 34.381 32.500 0.002 0.000 1.227 213 K HN 0.192 nan 8.250 nan 0.000 0.430 214 R N 1.625 122.171 120.500 0.075 0.000 2.725 214 R HA 0.460 4.801 4.340 0.001 0.000 0.277 214 R C -0.525 175.684 176.300 -0.153 0.000 0.987 214 R CA -0.954 55.117 56.100 -0.049 0.000 0.901 214 R CB 1.331 31.581 30.300 -0.083 0.000 1.207 214 R HN 0.542 nan 8.270 nan 0.000 0.463 215 I N 3.286 123.706 120.570 -0.250 0.000 2.474 215 I HA 0.298 4.468 4.170 0.001 0.000 0.287 215 I C 0.620 176.569 176.117 -0.280 0.000 1.048 215 I CA -0.344 60.717 61.300 -0.398 0.000 1.383 215 I CB 0.704 38.289 38.000 -0.692 0.000 1.412 215 I HN 0.418 nan 8.210 nan 0.000 0.531 216 I N 5.399 125.832 120.570 -0.228 0.000 2.362 216 I HA 0.237 4.408 4.170 0.001 0.000 0.289 216 I C -0.562 175.506 176.117 -0.082 0.000 0.994 216 I CA -0.148 61.120 61.300 -0.054 0.000 1.158 216 I CB 1.441 39.462 38.000 0.035 0.000 1.315 216 I HN 0.438 nan 8.210 nan 0.000 0.451 217 D N 8.611 129.035 120.400 0.039 0.000 2.584 217 D HA 0.253 4.893 4.640 0.001 0.000 0.238 217 D C -2.266 174.097 176.300 0.105 0.000 1.302 217 D CA -1.515 52.551 54.000 0.109 0.000 0.884 217 D CB 1.697 42.671 40.800 0.290 0.000 1.456 217 D HN 0.077 nan 8.370 nan 0.000 0.528 218 P HA -0.055 nan 4.420 nan 0.000 0.234 218 P C 1.258 178.407 177.300 -0.252 0.000 1.167 218 P CA 0.666 63.486 63.100 -0.466 0.000 0.763 218 P CB 0.224 31.166 31.700 -1.264 0.000 0.835 219 S N -1.690 114.030 115.700 0.034 0.000 2.481 219 S HA 0.006 4.476 4.470 0.001 0.000 0.231 219 S C 1.502 176.198 174.600 0.161 0.000 0.996 219 S CA 0.820 59.168 58.200 0.247 0.000 0.942 219 S CB -0.867 62.584 63.200 0.419 0.000 0.768 219 S HN 0.139 nan 8.310 nan 0.000 0.520 220 L N -1.789 119.535 121.223 0.167 0.000 2.766 220 L HA 0.504 4.845 4.340 0.001 0.000 0.241 220 L C -0.697 175.934 176.870 -0.398 0.000 1.080 220 L CA 0.077 54.884 54.840 -0.055 0.000 0.909 220 L CB 0.577 42.690 42.059 0.091 0.000 1.277 220 L HN 0.191 nan 8.230 nan 0.000 0.510 221 F N -0.269 119.757 119.950 0.127 0.000 2.610 221 F HA 0.178 4.705 4.527 0.001 0.000 0.355 221 F C 1.117 176.978 175.800 0.101 0.000 1.140 221 F CA -0.602 57.455 58.000 0.094 0.000 1.037 221 F CB 1.577 40.636 39.000 0.098 0.000 1.287 221 F HN -0.169 nan 8.300 nan 0.000 0.457 222 S N -0.695 115.117 115.700 0.187 0.000 2.496 222 S HA -0.093 4.377 4.470 0.001 0.000 0.224 222 S C 1.790 176.562 174.600 0.288 0.000 0.996 222 S CA 0.831 59.143 58.200 0.187 0.000 0.927 222 S CB -0.194 63.056 63.200 0.084 0.000 0.774 222 S HN 0.561 nan 8.310 nan 0.000 0.524 223 S N 0.421 116.215 115.700 0.157 0.000 2.470 223 S HA 0.569 5.039 4.470 0.001 0.000 0.222 223 S C 0.962 175.337 174.600 -0.374 0.000 1.024 223 S CA 0.268 58.472 58.200 0.006 0.000 0.931 223 S CB -0.054 63.141 63.200 -0.008 0.000 0.791 223 S HN 1.028 nan 8.310 nan 0.000 0.513 224 G N 0.489 108.849 108.800 -0.735 0.000 2.320 224 G HA2 0.463 4.423 3.960 0.001 0.000 0.296 224 G HA3 0.463 4.423 3.960 0.001 0.000 0.296 224 G C -3.606 170.752 174.900 -0.903 0.000 1.306 224 G CA -0.970 43.199 45.100 -1.550 0.000 0.836 224 G HN 0.073 nan 8.290 nan 0.000 0.517 225 P HA 0.435 nan 4.420 nan 0.000 0.269 225 P C 0.046 177.154 177.300 -0.320 0.000 1.209 225 P CA -0.181 62.717 63.100 -0.337 0.000 0.776 225 P CB 1.280 32.799 31.700 -0.303 0.000 0.876 226 V N -1.341 118.383 119.914 -0.318 0.000 3.141 226 V HA 0.741 4.862 4.120 0.001 0.000 0.312 226 V C 0.001 175.940 176.094 -0.258 0.000 1.157 226 V CA -0.988 61.091 62.300 -0.367 0.000 1.041 226 V CB 1.258 32.634 31.823 -0.745 0.000 1.071 226 V HN 0.626 nan 8.190 nan 0.000 0.441 227 T N -0.633 113.805 114.554 -0.193 0.000 2.900 227 T HA 0.147 4.497 4.350 0.001 0.000 0.307 227 T C 0.839 175.494 174.700 -0.076 0.000 1.065 227 T CA 0.548 62.586 62.100 -0.105 0.000 1.105 227 T CB 0.712 69.545 68.868 -0.058 0.000 0.979 227 T HN 1.034 nan 8.240 nan 0.000 0.544 228 D N 1.365 121.738 120.400 -0.046 0.000 2.219 228 D HA -0.114 4.526 4.640 0.001 0.000 0.205 228 D C 1.693 178.047 176.300 0.089 0.000 0.970 228 D CA 1.180 55.192 54.000 0.021 0.000 0.851 228 D CB -1.160 39.591 40.800 -0.082 0.000 0.943 228 D HN 0.589 nan 8.370 nan 0.000 0.488 229 T N 0.574 115.148 114.554 0.033 0.000 2.708 229 T HA -0.048 4.302 4.350 0.001 0.000 0.266 229 T C 2.130 176.872 174.700 0.070 0.000 1.037 229 T CA 2.049 64.178 62.100 0.048 0.000 1.146 229 T CB -0.486 68.405 68.868 0.038 0.000 0.865 229 T HN 0.402 nan 8.240 nan 0.000 0.435 230 A N 0.319 123.164 122.820 0.043 0.000 1.902 230 A HA -0.109 4.212 4.320 0.001 0.000 0.217 230 A C 2.050 179.737 177.584 0.171 0.000 1.181 230 A CA 1.604 53.675 52.037 0.056 0.000 0.623 230 A CB -1.094 17.862 19.000 -0.073 0.000 0.818 230 A HN 0.711 nan 8.150 nan 0.000 0.443 231 W N 0.805 122.057 121.300 -0.080 0.000 2.355 231 W HA -0.154 4.507 4.660 0.001 0.000 0.309 231 W C 2.340 178.971 176.519 0.187 0.000 1.206 231 W CA 1.937 59.343 57.345 0.102 0.000 1.284 231 W CB -0.246 29.198 29.460 -0.027 0.000 1.145 231 W HN 0.229 nan 8.180 nan 0.000 0.502 232 R N 0.028 120.551 120.500 0.040 0.000 2.096 232 R HA -0.170 4.171 4.340 0.001 0.000 0.235 232 R C 1.850 178.105 176.300 -0.076 0.000 1.127 232 R CA 1.537 57.537 56.100 -0.168 0.000 0.968 232 R CB -0.787 29.496 30.300 -0.028 0.000 0.861 232 R HN 0.231 nan 8.270 nan 0.000 0.440 233 N N 1.030 119.745 118.700 0.024 0.000 2.223 233 N HA -0.125 4.616 4.740 0.001 0.000 0.185 233 N C 1.550 177.074 175.510 0.022 0.000 1.016 233 N CA 1.414 54.487 53.050 0.038 0.000 0.863 233 N CB -0.249 38.280 38.487 0.070 0.000 0.983 233 N HN 0.220 nan 8.380 nan 0.000 0.429 234 A N -0.201 122.655 122.820 0.060 0.000 2.121 234 A HA -0.063 4.258 4.320 0.001 0.000 0.218 234 A C 2.078 179.602 177.584 -0.099 0.000 1.154 234 A CA 0.675 52.714 52.037 0.002 0.000 0.679 234 A CB -0.513 18.527 19.000 0.067 0.000 0.795 234 A HN 0.416 nan 8.150 nan 0.000 0.458 235 C N -1.724 117.504 119.300 -0.121 0.000 2.626 235 C HA 0.306 4.766 4.460 0.001 0.000 0.266 235 C C 1.261 176.208 174.990 -0.071 0.000 1.317 235 C CA 0.333 59.290 59.018 -0.102 0.000 1.716 235 C CB -1.002 26.671 27.740 -0.112 0.000 1.819 235 C HN 0.352 nan 8.230 nan 0.000 0.578 236 V N 2.488 122.366 119.914 -0.061 0.000 2.666 236 V HA 0.347 4.468 4.120 0.001 0.000 0.306 236 V C -0.413 175.650 176.094 -0.051 0.000 1.156 236 V CA -0.049 62.230 62.300 -0.036 0.000 1.274 236 V CB -0.454 31.371 31.823 0.003 0.000 1.536 236 V HN 0.441 nan 8.190 nan 0.000 0.640 237 N N 1.586 120.231 118.700 -0.091 0.000 2.415 237 N HA 0.082 4.823 4.740 0.001 0.000 0.250 237 N C 1.435 176.895 175.510 -0.084 0.000 1.127 237 N CA 0.706 53.702 53.050 -0.091 0.000 0.945 237 N CB 1.597 40.006 38.487 -0.131 0.000 1.196 237 N HN 0.668 nan 8.380 nan 0.000 0.499 238 T N -0.906 113.614 114.554 -0.057 0.000 3.113 238 T HA -0.116 4.234 4.350 0.001 0.000 0.263 238 T C 1.747 176.414 174.700 -0.055 0.000 1.143 238 T CA 0.865 62.935 62.100 -0.050 0.000 1.090 238 T CB -0.228 68.621 68.868 -0.032 0.000 0.922 238 T HN 0.388 nan 8.240 nan 0.000 0.521 239 S N 0.142 115.805 115.700 -0.062 0.000 2.474 239 S HA -0.061 4.409 4.470 0.001 0.000 0.235 239 S C 1.860 176.415 174.600 -0.075 0.000 0.997 239 S CA 0.404 58.567 58.200 -0.062 0.000 0.949 239 S CB -1.129 62.034 63.200 -0.062 0.000 0.766 239 S HN 0.671 nan 8.310 nan 0.000 0.517 240 c N 1.210 119.755 118.600 -0.092 0.000 2.696 240 c HA 0.666 5.236 4.570 0.001 0.000 0.264 240 c C 1.604 175.638 174.090 -0.095 0.000 1.288 240 c CA -0.085 56.179 56.329 -0.109 0.000 1.717 240 c CB -1.428 40.991 42.510 -0.152 0.000 1.893 240 c HN 0.953 nan 8.230 nan 0.000 0.577 241 G N 0.455 109.209 108.800 -0.077 0.000 2.334 241 G HA2 0.183 4.143 3.960 0.001 0.000 0.315 241 G HA3 0.183 4.143 3.960 0.001 0.000 0.315 241 G C -0.441 174.424 174.900 -0.059 0.000 1.284 241 G CA -0.225 44.834 45.100 -0.067 0.000 0.985 241 G HN 0.622 nan 8.290 nan 0.000 0.504 242 S N -0.488 115.180 115.700 -0.053 0.000 2.562 242 S HA 0.766 5.237 4.470 0.001 0.000 0.281 242 S C 0.339 174.918 174.600 -0.035 0.000 1.333 242 S CA 1.105 59.281 58.200 -0.041 0.000 1.052 242 S CB 1.421 64.597 63.200 -0.040 0.000 0.884 242 S HN 2.477 nan 8.310 nan 0.000 0.506 243 A N 1.839 124.648 122.820 -0.017 0.000 2.589 243 A HA 0.805 5.126 4.320 0.001 0.000 0.296 243 A C -0.408 177.189 177.584 0.023 0.000 1.062 243 A CA -0.352 51.686 52.037 0.002 0.000 0.686 243 A CB 1.223 20.212 19.000 -0.019 0.000 1.282 243 A HN 2.133 nan 8.150 nan 0.000 0.404 244 S N -0.296 115.436 115.700 0.053 0.000 2.552 244 S HA 0.660 5.130 4.470 0.001 0.000 0.272 244 S C -1.273 173.390 174.600 0.105 0.000 1.150 244 S CA -0.659 57.581 58.200 0.067 0.000 0.849 244 S CB 0.974 64.210 63.200 0.059 0.000 1.113 244 S HN 1.436 nan 8.310 nan 0.000 0.458 245 V N 2.557 122.538 119.914 0.112 0.000 2.439 245 V HA 0.470 4.591 4.120 0.001 0.000 0.282 245 V C 0.744 176.935 176.094 0.161 0.000 1.039 245 V CA -0.251 62.142 62.300 0.155 0.000 0.913 245 V CB 1.471 33.389 31.823 0.158 0.000 0.983 245 V HN 1.078 nan 8.190 nan 0.000 0.460 246 S N 2.096 117.915 115.700 0.198 0.000 2.497 246 S HA 0.176 4.647 4.470 0.001 0.000 0.221 246 S C 0.513 175.213 174.600 0.166 0.000 1.037 246 S CA 0.486 58.785 58.200 0.164 0.000 0.920 246 S CB 0.345 63.641 63.200 0.159 0.000 0.800 246 S HN 0.978 nan 8.310 nan 0.000 0.505 247 S N 0.168 116.021 115.700 0.255 0.000 2.595 247 S HA 0.645 5.116 4.470 0.001 0.000 0.270 247 S C -1.444 173.431 174.600 0.458 0.000 1.145 247 S CA -1.085 57.264 58.200 0.249 0.000 0.825 247 S CB 1.106 64.381 63.200 0.126 0.000 1.107 247 S HN 0.460 nan 8.310 nan 0.000 0.461 248 Y N -0.635 119.847 120.300 0.302 0.000 2.588 248 Y HA 0.930 5.480 4.550 0.001 0.000 0.343 248 Y C -1.074 175.021 175.900 0.325 0.000 1.065 248 Y CA -0.904 57.420 58.100 0.373 0.000 1.038 248 Y CB 1.183 39.821 38.460 0.296 0.000 1.297 248 Y HN 1.309 nan 8.280 nan 0.000 0.467 249 A N 2.797 125.975 122.820 0.596 0.000 2.488 249 A HA 0.586 4.906 4.320 0.001 0.000 0.298 249 A C -1.818 176.070 177.584 0.507 0.000 1.044 249 A CA -1.084 51.184 52.037 0.385 0.000 0.693 249 A CB 1.228 20.389 19.000 0.268 0.000 1.272 249 A HN 0.749 nan 8.150 nan 0.000 0.402 250 N N 1.444 120.376 118.700 0.387 0.000 2.498 250 N HA 0.642 5.383 4.740 0.001 0.000 0.287 250 N C 0.070 175.731 175.510 0.252 0.000 1.097 250 N CA 0.239 53.473 53.050 0.307 0.000 0.973 250 N CB 1.653 40.285 38.487 0.241 0.000 1.153 250 N HN 0.858 nan 8.380 nan 0.000 0.472 251 T N -2.691 112.000 114.554 0.228 0.000 2.887 251 T HA 0.764 5.114 4.350 0.001 0.000 0.292 251 T C -0.111 174.644 174.700 0.091 0.000 1.087 251 T CA -1.028 61.160 62.100 0.146 0.000 1.009 251 T CB 1.267 70.170 68.868 0.059 0.000 1.203 251 T HN 0.457 nan 8.240 nan 0.000 0.518 252 A N 0.364 123.215 122.820 0.051 0.000 2.555 252 A HA 0.489 4.809 4.320 0.001 0.000 0.233 252 A C 1.738 179.366 177.584 0.073 0.000 1.060 252 A CA 0.208 52.283 52.037 0.063 0.000 0.759 252 A CB -0.789 18.258 19.000 0.078 0.000 0.995 252 A HN 1.413 nan 8.150 nan 0.000 0.506 253 G N 1.306 110.157 108.800 0.085 0.000 2.450 253 G HA2 -0.283 3.677 3.960 0.001 0.000 0.220 253 G HA3 -0.283 3.677 3.960 0.001 0.000 0.220 253 G C 1.086 176.097 174.900 0.184 0.000 1.130 253 G CA 1.112 46.272 45.100 0.101 0.000 0.760 253 G HN 0.978 nan 8.290 nan 0.000 0.557 254 N N 0.498 119.317 118.700 0.198 0.000 2.550 254 N HA -0.037 4.703 4.740 0.001 0.000 0.186 254 N C 0.533 176.307 175.510 0.439 0.000 1.110 254 N CA 0.124 53.377 53.050 0.337 0.000 0.912 254 N CB -0.479 38.168 38.487 0.266 0.000 0.968 254 N HN 0.132 nan 8.380 nan 0.000 0.448 255 V N 2.149 122.169 119.914 0.178 0.000 2.479 255 V HA -0.053 4.068 4.120 0.001 0.000 0.281 255 V C 1.112 177.297 176.094 0.152 0.000 1.031 255 V CA -0.265 61.962 62.300 -0.121 0.000 1.038 255 V CB 0.092 31.630 31.823 -0.476 0.000 0.981 255 V HN 0.227 nan 8.190 nan 0.000 0.478 256 Y N 5.320 125.540 120.300 -0.132 0.000 2.269 256 Y HA 0.074 4.625 4.550 0.001 0.000 0.294 256 Y C 0.621 176.671 175.900 0.251 0.000 1.120 256 Y CA 0.557 58.589 58.100 -0.114 0.000 1.159 256 Y CB 0.525 38.872 38.460 -0.188 0.000 1.024 256 Y HN 0.585 nan 8.280 nan 0.000 0.532 257 Y N 0.980 121.287 120.300 0.012 0.000 2.470 257 Y HA 0.429 4.980 4.550 0.001 0.000 0.341 257 Y C -1.274 174.377 175.900 -0.416 0.000 1.021 257 Y CA -1.635 56.387 58.100 -0.131 0.000 1.025 257 Y CB 0.973 39.303 38.460 -0.217 0.000 1.266 257 Y HN -0.134 nan 8.280 nan 0.000 0.448 258 R N 4.357 123.770 120.500 -1.811 0.000 2.387 258 R HA 0.602 4.942 4.340 0.001 0.000 0.314 258 R C -0.696 174.727 176.300 -1.463 0.000 0.958 258 R CA -0.419 54.890 56.100 -1.318 0.000 0.846 258 R CB 1.213 30.823 30.300 -1.151 0.000 1.147 258 R HN 0.877 nan 8.270 nan 0.000 0.447 259 S N 3.676 118.905 115.700 -0.784 0.000 2.645 259 S HA 0.309 4.780 4.470 0.001 0.000 0.266 259 S C -1.883 172.484 174.600 -0.389 0.000 1.258 259 S CA -1.161 56.799 58.200 -0.401 0.000 0.990 259 S CB 1.396 64.549 63.200 -0.077 0.000 0.967 259 S HN 0.513 nan 8.310 nan 0.000 0.556 260 P HA 0.076 nan 4.420 nan 0.000 0.228 260 P C 0.640 177.774 177.300 -0.277 0.000 1.151 260 P CA 0.748 63.577 63.100 -0.453 0.000 0.770 260 P CB -0.074 31.438 31.700 -0.314 0.000 0.786 261 S N -0.973 114.607 115.700 -0.199 0.000 2.605 261 S HA 0.058 4.528 4.470 0.001 0.000 0.217 261 S C 0.653 175.144 174.600 -0.182 0.000 0.958 261 S CA -0.018 58.089 58.200 -0.155 0.000 0.919 261 S CB -1.082 62.053 63.200 -0.108 0.000 0.780 261 S HN 0.151 nan 8.310 nan 0.000 0.507 262 N N 1.337 119.901 118.700 -0.226 0.000 2.776 262 N HA -0.162 4.578 4.740 0.001 0.000 0.249 262 N C -0.898 174.389 175.510 -0.372 0.000 1.111 262 N CA 0.608 53.506 53.050 -0.254 0.000 0.711 262 N CB -1.709 36.653 38.487 -0.208 0.000 1.065 262 N HN 0.262 nan 8.380 nan 0.000 0.556 263 S N 0.130 115.656 115.700 -0.289 0.000 2.616 263 S HA 0.586 5.057 4.470 0.001 0.000 0.277 263 S C -0.600 173.893 174.600 -0.178 0.000 1.234 263 S CA -0.350 57.683 58.200 -0.277 0.000 1.028 263 S CB 0.868 63.986 63.200 -0.137 0.000 0.988 263 S HN 0.241 nan 8.310 nan 0.000 0.522 264 Y N 0.900 121.080 120.300 -0.199 0.000 2.429 264 Y HA 0.654 5.205 4.550 0.001 0.000 0.342 264 Y C -0.248 175.458 175.900 -0.323 0.000 1.004 264 Y CA -1.539 56.359 58.100 -0.337 0.000 1.075 264 Y CB 1.137 39.344 38.460 -0.421 0.000 1.214 264 Y HN 0.469 nan 8.280 nan 0.000 0.455 265 L N 3.023 124.141 121.223 -0.174 0.000 2.346 265 L HA 0.662 5.002 4.340 0.001 0.000 0.274 265 L C -1.843 174.851 176.870 -0.293 0.000 1.007 265 L CA -0.698 54.054 54.840 -0.146 0.000 0.818 265 L CB 1.066 43.152 42.059 0.044 0.000 1.284 265 L HN 0.478 nan 8.230 nan 0.000 0.424 266 Y N 1.824 122.137 120.300 0.022 0.000 2.528 266 Y HA 0.515 5.066 4.550 0.001 0.000 0.335 266 Y C -0.346 175.529 175.900 -0.042 0.000 1.093 266 Y CA -0.560 57.560 58.100 0.033 0.000 1.134 266 Y CB 1.664 40.135 38.460 0.018 0.000 1.253 266 Y HN 0.602 nan 8.280 nan 0.000 0.478 267 D N 0.947 121.382 120.400 0.058 0.000 2.849 267 D HA 0.171 4.812 4.640 0.001 0.000 0.314 267 D C -1.337 175.031 176.300 0.114 0.000 1.210 267 D CA -0.416 53.536 54.000 -0.080 0.000 0.756 267 D CB -0.302 39.927 40.800 -0.953 0.000 1.222 267 D HN 0.383 nan 8.370 nan 0.000 0.521 268 N N 1.690 120.485 118.700 0.158 0.000 2.492 268 N HA 0.072 4.813 4.740 0.001 0.000 0.262 268 N C 0.825 176.377 175.510 0.071 0.000 1.202 268 N CA 0.273 53.395 53.050 0.119 0.000 0.926 268 N CB 0.659 39.182 38.487 0.060 0.000 1.078 268 N HN 0.336 nan 8.380 nan 0.000 0.454 269 N N 0.851 119.579 118.700 0.046 0.000 2.909 269 N HA -0.217 4.523 4.740 0.001 0.000 0.242 269 N C -0.206 175.313 175.510 0.015 0.000 0.975 269 N CA 0.664 53.726 53.050 0.020 0.000 0.921 269 N CB -1.099 37.395 38.487 0.012 0.000 1.112 269 N HN 0.699 nan 8.380 nan 0.000 0.581 270 L N -1.853 119.391 121.223 0.035 0.000 4.291 270 L HA -0.314 4.026 4.340 0.001 0.000 0.413 270 L C 1.210 178.062 176.870 -0.029 0.000 1.162 270 L CA 0.475 55.331 54.840 0.025 0.000 0.961 270 L CB -1.486 40.589 42.059 0.026 0.000 2.095 270 L HN 0.215 nan 8.230 nan 0.000 0.838 271 I N -0.061 120.481 120.570 -0.048 0.000 2.127 271 I HA -0.270 3.901 4.170 0.001 0.000 0.241 271 I C 2.361 178.383 176.117 -0.159 0.000 1.075 271 I CA 2.220 63.471 61.300 -0.082 0.000 1.334 271 I CB -0.947 37.017 38.000 -0.061 0.000 1.040 271 I HN 0.549 nan 8.210 nan 0.000 0.405 272 N N 0.318 118.855 118.700 -0.272 0.000 2.135 272 N HA -0.144 4.597 4.740 0.001 0.000 0.186 272 N C 1.734 177.202 175.510 -0.070 0.000 1.027 272 N CA 1.871 54.715 53.050 -0.342 0.000 0.849 272 N CB 0.186 38.261 38.487 -0.685 0.000 1.002 272 N HN 0.269 nan 8.380 nan 0.000 0.425 273 T N 1.789 116.345 114.554 0.003 0.000 2.635 273 T HA -0.120 4.230 4.350 0.001 0.000 0.267 273 T C 1.560 176.272 174.700 0.020 0.000 1.040 273 T CA 1.330 63.513 62.100 0.138 0.000 1.156 273 T CB -0.354 68.624 68.868 0.183 0.000 0.863 273 T HN 0.316 nan 8.240 nan 0.000 0.430 274 N N 0.354 119.042 118.700 -0.020 0.000 2.188 274 N HA -0.064 4.676 4.740 0.001 0.000 0.184 274 N C 2.126 177.590 175.510 -0.077 0.000 1.018 274 N CA 0.750 53.773 53.050 -0.045 0.000 0.858 274 N CB -0.907 37.556 38.487 -0.040 0.000 0.989 274 N HN 0.421 nan 8.380 nan 0.000 0.426 275 c N 0.354 118.897 118.600 -0.094 0.000 2.446 275 c HA 0.024 4.595 4.570 0.001 0.000 0.277 275 c C 2.704 176.692 174.090 -0.169 0.000 1.275 275 c CA 0.426 56.683 56.329 -0.120 0.000 1.727 275 c CB -0.918 41.513 42.510 -0.132 0.000 2.010 275 c HN 0.185 nan 8.230 nan 0.000 0.486 276 V N 1.126 120.929 119.914 -0.186 0.000 2.358 276 V HA -0.176 3.945 4.120 0.001 0.000 0.246 276 V C 2.467 178.296 176.094 -0.441 0.000 1.047 276 V CA 2.086 64.167 62.300 -0.365 0.000 1.035 276 V CB -0.657 31.013 31.823 -0.255 0.000 0.658 276 V HN 0.584 nan 8.190 nan 0.000 0.452 277 L N -0.280 120.808 121.223 -0.224 0.000 2.042 277 L HA -0.213 4.128 4.340 0.001 0.000 0.210 277 L C 2.634 179.438 176.870 -0.110 0.000 1.076 277 L CA 2.087 56.844 54.840 -0.139 0.000 0.749 277 L CB -1.062 40.941 42.059 -0.093 0.000 0.893 277 L HN 0.359 nan 8.230 nan 0.000 0.432 278 T N -0.715 113.770 114.554 -0.116 0.000 2.746 278 T HA -0.145 4.206 4.350 0.001 0.000 0.267 278 T C 1.930 176.584 174.700 -0.078 0.000 1.039 278 T CA 0.955 63.006 62.100 -0.081 0.000 1.142 278 T CB -0.062 68.762 68.868 -0.073 0.000 0.866 278 T HN 0.165 nan 8.240 nan 0.000 0.444 279 K N 0.837 121.147 120.400 -0.150 0.000 2.103 279 K HA -0.006 4.315 4.320 0.001 0.000 0.207 279 K C 1.422 178.068 176.600 0.077 0.000 1.048 279 K CA 1.079 57.300 56.287 -0.110 0.000 0.930 279 K CB -0.415 31.927 32.500 -0.262 0.000 0.716 279 K HN 0.391 nan 8.250 nan 0.000 0.444 280 F N 0.441 120.351 119.950 -0.067 0.000 2.693 280 F HA 0.199 4.727 4.527 0.001 0.000 0.303 280 F C 2.149 177.855 175.800 -0.157 0.000 1.097 280 F CA -0.778 57.133 58.000 -0.147 0.000 1.330 280 F CB -0.695 38.288 39.000 -0.029 0.000 1.067 280 F HN -0.101 nan 8.300 nan 0.000 0.565 281 S N 0.424 116.159 115.700 0.058 0.000 2.383 281 S HA -0.129 4.341 4.470 0.001 0.000 0.229 281 S C 1.827 176.419 174.600 -0.013 0.000 1.030 281 S CA 1.280 59.487 58.200 0.012 0.000 1.002 281 S CB -0.157 63.037 63.200 -0.009 0.000 0.829 281 S HN 0.420 nan 8.310 nan 0.000 0.467 282 L N 1.043 122.244 121.223 -0.036 0.000 2.592 282 L HA 0.345 4.686 4.340 0.001 0.000 0.227 282 L C -0.066 176.747 176.870 -0.095 0.000 1.127 282 L CA -0.154 54.656 54.840 -0.049 0.000 0.884 282 L CB -0.155 41.880 42.059 -0.039 0.000 1.065 282 L HN 0.209 nan 8.230 nan 0.000 0.457 283 L N -0.826 120.284 121.223 -0.189 0.000 2.343 283 L HA 0.498 4.838 4.340 0.001 0.000 0.275 283 L C 0.142 176.920 176.870 -0.154 0.000 1.056 283 L CA -0.140 54.491 54.840 -0.348 0.000 0.804 283 L CB 1.654 43.103 42.059 -1.016 0.000 1.203 283 L HN -0.098 nan 8.230 nan 0.000 0.440 284 S N 0.409 116.100 115.700 -0.014 0.000 2.533 284 S HA 0.784 5.254 4.470 0.001 0.000 0.271 284 S C -0.306 174.394 174.600 0.167 0.000 1.143 284 S CA 0.326 58.601 58.200 0.126 0.000 0.891 284 S CB 1.566 64.804 63.200 0.063 0.000 1.105 284 S HN 1.212 nan 8.310 nan 0.000 0.468 285 G N 2.085 110.984 108.800 0.166 0.000 2.568 285 G HA2 -0.199 3.761 3.960 0.001 0.000 0.222 285 G HA3 -0.199 3.761 3.960 0.001 0.000 0.222 285 G C 0.605 175.541 174.900 0.060 0.000 1.321 285 G CA -0.069 45.081 45.100 0.083 0.000 0.893 285 G HN 1.321 nan 8.290 nan 0.000 0.569 286 c N 1.403 120.004 118.600 0.001 0.000 2.791 286 c HA 0.660 5.230 4.570 0.001 0.000 0.270 286 c C 1.397 175.479 174.090 -0.014 0.000 1.257 286 c CA 0.617 56.910 56.329 -0.061 0.000 1.699 286 c CB -1.877 40.575 42.510 -0.096 0.000 1.904 286 c HN 1.223 nan 8.230 nan 0.000 0.603 287 S N 0.673 116.414 115.700 0.067 0.000 2.548 287 S HA 0.679 5.150 4.470 0.001 0.000 0.286 287 S C -3.210 171.493 174.600 0.170 0.000 1.098 287 S CA -1.128 57.125 58.200 0.088 0.000 0.930 287 S CB 1.658 64.880 63.200 0.036 0.000 1.070 287 S HN 0.084 nan 8.310 nan 0.000 0.480 288 P HA 0.337 nan 4.420 nan 0.000 0.275 288 P C -0.786 176.578 177.300 0.107 0.000 1.227 288 P CA -0.206 62.949 63.100 0.092 0.000 0.781 288 P CB 1.165 32.899 31.700 0.056 0.000 0.906 289 S N 2.485 118.212 115.700 0.045 0.000 2.677 289 S HA 0.547 5.017 4.470 0.001 0.000 0.283 289 S C -2.663 171.940 174.600 0.006 0.000 1.159 289 S CA -1.265 56.943 58.200 0.013 0.000 1.001 289 S CB 0.191 63.373 63.200 -0.029 0.000 1.032 289 S HN 0.180 nan 8.310 nan 0.000 0.487 290 P HA 0.358 nan 4.420 nan 0.000 0.270 290 P C -0.429 176.924 177.300 0.089 0.000 1.223 290 P CA -0.360 62.757 63.100 0.028 0.000 0.785 290 P CB 0.316 32.038 31.700 0.038 0.000 0.923 291 A N 3.440 126.332 122.820 0.120 0.000 2.406 291 A HA 0.395 4.715 4.320 0.001 0.000 0.243 291 A C -1.897 175.827 177.584 0.232 0.000 1.082 291 A CA -0.827 51.306 52.037 0.160 0.000 0.786 291 A CB -1.229 17.836 19.000 0.109 0.000 1.029 291 A HN 0.469 nan 8.150 nan 0.000 0.495 292 P HA 0.096 nan 4.420 nan 0.000 0.272 292 P C -0.595 176.898 177.300 0.321 0.000 1.240 292 P CA -0.348 62.904 63.100 0.254 0.000 0.791 292 P CB 0.288 32.114 31.700 0.210 0.000 0.978 293 D N 0.445 120.979 120.400 0.224 0.000 2.531 293 D HA -0.010 4.630 4.640 0.001 0.000 0.239 293 D C 0.773 177.154 176.300 0.135 0.000 1.144 293 D CA 0.234 54.342 54.000 0.181 0.000 0.869 293 D CB 0.287 41.154 40.800 0.113 0.000 1.160 293 D HN 0.127 nan 8.370 nan 0.000 0.484 294 V N 1.134 121.115 119.914 0.113 0.000 3.159 294 V HA 0.130 4.250 4.120 0.001 0.000 0.333 294 V C 1.513 177.590 176.094 -0.028 0.000 1.424 294 V CA 0.451 62.761 62.300 0.018 0.000 1.125 294 V CB -0.275 31.550 31.823 0.002 0.000 1.075 294 V HN 0.490 nan 8.190 nan 0.000 0.482 295 S N 1.455 117.127 115.700 -0.046 0.000 2.474 295 S HA -0.163 4.308 4.470 0.001 0.000 0.235 295 S C 1.960 176.505 174.600 -0.092 0.000 0.997 295 S CA 1.474 59.610 58.200 -0.107 0.000 0.949 295 S CB -0.595 62.497 63.200 -0.180 0.000 0.766 295 S HN 1.086 nan 8.310 nan 0.000 0.517 296 S N 0.052 115.709 115.700 -0.072 0.000 2.515 296 S HA 0.099 4.570 4.470 0.001 0.000 0.231 296 S C 0.797 175.343 174.600 -0.089 0.000 0.987 296 S CA -0.078 58.080 58.200 -0.071 0.000 0.936 296 S CB -1.209 61.959 63.200 -0.053 0.000 0.766 296 S HN 0.577 nan 8.310 nan 0.000 0.528 297 c N 2.541 121.075 118.600 -0.110 0.000 2.576 297 c HA 0.738 5.308 4.570 0.001 0.000 0.401 297 c C 1.447 175.405 174.090 -0.220 0.000 1.314 297 c CA -0.501 55.731 56.329 -0.161 0.000 1.855 297 c CB -0.252 42.153 42.510 -0.175 0.000 2.537 297 c HN 0.667 nan 8.230 nan 0.000 0.578 298 G N 1.451 110.108 108.800 -0.238 0.000 3.008 298 G HA2 0.821 4.781 3.960 0.001 0.000 0.181 298 G HA3 0.821 4.781 3.960 0.001 0.000 0.181 298 G C -1.032 173.576 174.900 -0.487 0.000 1.309 298 G CA -0.319 44.647 45.100 -0.224 0.000 1.009 298 G HN 0.534 nan 8.290 nan 0.000 0.584 299 F N 0.000 119.943 119.950 -0.011 0.000 2.286 299 F HA 0.000 4.527 4.527 0.001 0.000 0.279 299 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 299 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574