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 1tdg_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMGDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.719 174.600 0.198 0.000 1.055 26 S CA 0.000 58.252 58.200 0.086 0.000 1.107 26 S CB 0.000 63.236 63.200 0.060 0.000 0.593 27 P HA 0.305 nan 4.420 nan 0.000 0.279 27 P C -0.961 176.268 177.300 -0.118 0.000 1.282 27 P CA -0.529 62.566 63.100 -0.008 0.000 0.788 27 P CB 0.370 32.044 31.700 -0.043 0.000 1.139 28 Q N 0.120 119.741 119.800 -0.299 0.000 2.432 28 Q HA 0.033 4.369 4.340 -0.005 0.000 0.264 28 Q C -1.516 174.392 176.000 -0.152 0.000 1.035 28 Q CA -1.048 54.537 55.803 -0.364 0.000 0.908 28 Q CB -0.596 27.972 28.738 -0.282 0.000 1.280 28 Q HN 0.304 nan 8.270 nan 0.000 0.455 29 P HA -0.211 nan 4.420 nan 0.000 0.215 29 P C 1.374 178.604 177.300 -0.116 0.000 1.163 29 P CA 0.982 64.049 63.100 -0.054 0.000 0.894 29 P CB 0.126 31.813 31.700 -0.022 0.000 0.791 30 L N -0.388 120.760 121.223 -0.125 0.000 2.083 30 L HA -0.149 4.188 4.340 -0.005 0.000 0.209 30 L C 2.063 178.783 176.870 -0.250 0.000 1.083 30 L CA 1.975 56.706 54.840 -0.182 0.000 0.752 30 L CB -1.206 40.794 42.059 -0.099 0.000 0.899 30 L HN -0.114 nan 8.230 nan 0.000 0.433 31 E N -0.830 119.262 120.200 -0.179 0.000 2.106 31 E HA -0.246 4.100 4.350 -0.005 0.000 0.192 31 E C 2.094 178.590 176.600 -0.173 0.000 0.984 31 E CA 0.942 57.242 56.400 -0.167 0.000 0.806 31 E CB -0.170 29.457 29.700 -0.122 0.000 0.750 31 E HN 0.516 nan 8.360 nan 0.000 0.458 32 Q N 0.839 120.548 119.800 -0.152 0.000 2.079 32 Q HA -0.032 4.305 4.340 -0.005 0.000 0.200 32 Q C 2.119 178.011 176.000 -0.180 0.000 0.974 32 Q CA 1.020 56.747 55.803 -0.127 0.000 0.840 32 Q CB -0.314 28.375 28.738 -0.081 0.000 0.898 32 Q HN 0.288 nan 8.270 nan 0.000 0.430 33 I N 0.195 120.606 120.570 -0.265 0.000 2.208 33 I HA -0.339 3.828 4.170 -0.005 0.000 0.245 33 I C 2.142 177.986 176.117 -0.456 0.000 1.097 33 I CA 1.530 62.601 61.300 -0.382 0.000 1.363 33 I CB -0.258 37.388 38.000 -0.590 0.000 1.051 33 I HN 0.204 nan 8.210 nan 0.000 0.413 34 K N 0.230 120.319 120.400 -0.519 0.000 2.026 34 K HA -0.197 4.120 4.320 -0.005 0.000 0.208 34 K C 2.085 178.577 176.600 -0.180 0.000 1.048 34 K CA 1.216 57.265 56.287 -0.397 0.000 0.929 34 K CB -0.312 31.985 32.500 -0.338 0.000 0.713 34 K HN 0.102 nan 8.250 nan 0.000 0.439 35 L N 1.285 122.418 121.223 -0.149 0.000 2.079 35 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 35 L C 2.054 178.887 176.870 -0.063 0.000 1.081 35 L CA 1.679 56.468 54.840 -0.084 0.000 0.752 35 L CB -0.406 41.609 42.059 -0.074 0.000 0.896 35 L HN 0.040 nan 8.230 nan 0.000 0.433 36 S N -0.832 114.820 115.700 -0.081 0.000 2.368 36 S HA -0.173 4.294 4.470 -0.005 0.000 0.225 36 S C 1.795 176.390 174.600 -0.009 0.000 1.030 36 S CA 1.307 59.480 58.200 -0.045 0.000 0.999 36 S CB -0.247 62.919 63.200 -0.056 0.000 0.844 36 S HN 0.528 nan 8.310 nan 0.000 0.459 37 E N 1.021 121.218 120.200 -0.005 0.000 2.072 37 E HA -0.076 4.270 4.350 -0.005 0.000 0.191 37 E C 2.277 178.906 176.600 0.048 0.000 0.985 37 E CA 1.133 57.571 56.400 0.063 0.000 0.801 37 E CB -0.148 29.630 29.700 0.130 0.000 0.750 37 E HN 0.358 nan 8.360 nan 0.000 0.452 38 S N 1.160 116.872 115.700 0.021 0.000 2.353 38 S HA -0.245 4.222 4.470 -0.005 0.000 0.222 38 S C 2.015 176.625 174.600 0.017 0.000 1.035 38 S CA 1.577 59.788 58.200 0.019 0.000 1.025 38 S CB -0.282 62.920 63.200 0.002 0.000 0.902 38 S HN 0.178 nan 8.310 nan 0.000 0.440 39 Q N 1.202 121.006 119.800 0.007 0.000 2.050 39 Q HA 0.017 4.354 4.340 -0.005 0.000 0.202 39 Q C 1.841 177.851 176.000 0.016 0.000 0.980 39 Q CA 1.554 57.361 55.803 0.007 0.000 0.840 39 Q CB -0.448 28.289 28.738 -0.001 0.000 0.898 39 Q HN 0.551 nan 8.270 nan 0.000 0.424 40 L N -0.948 120.290 121.223 0.025 0.000 2.341 40 L HA 0.108 4.444 4.340 -0.005 0.000 0.214 40 L C 0.644 177.540 176.870 0.043 0.000 1.115 40 L CA 0.601 55.462 54.840 0.035 0.000 0.820 40 L CB 0.007 42.093 42.059 0.045 0.000 0.944 40 L HN 0.090 nan 8.230 nan 0.000 0.452 41 S N -0.447 115.281 115.700 0.047 0.000 3.586 41 S HA -0.136 4.331 4.470 -0.005 0.000 0.309 41 S C 0.408 175.045 174.600 0.063 0.000 1.195 41 S CA 0.459 58.689 58.200 0.049 0.000 0.895 41 S CB -1.636 61.586 63.200 0.036 0.000 0.983 41 S HN 0.710 nan 8.310 nan 0.000 0.563 42 G N -0.207 108.643 108.800 0.084 0.000 2.816 42 G HA2 0.699 4.656 3.960 -0.005 0.000 0.288 42 G HA3 0.699 4.656 3.960 -0.005 0.000 0.288 42 G C -0.947 174.050 174.900 0.161 0.000 1.334 42 G CA -0.956 44.208 45.100 0.107 0.000 0.978 42 G HN 0.283 nan 8.290 nan 0.000 0.493 43 R N -0.312 120.310 120.500 0.203 0.000 2.297 43 R HA 0.565 4.901 4.340 -0.005 0.000 0.308 43 R C -1.011 175.568 176.300 0.466 0.000 1.029 43 R CA -0.324 55.963 56.100 0.312 0.000 0.929 43 R CB 1.339 31.772 30.300 0.222 0.000 1.046 43 R HN 0.235 nan 8.270 nan 0.000 0.461 44 V N 2.891 123.100 119.914 0.492 0.000 2.513 44 V HA 0.587 4.704 4.120 -0.005 0.000 0.299 44 V C 0.318 176.651 176.094 0.399 0.000 1.035 44 V CA -0.655 61.861 62.300 0.360 0.000 0.889 44 V CB 1.896 33.856 31.823 0.228 0.000 0.988 44 V HN 0.951 nan 8.190 nan 0.000 0.440 45 G N 3.988 112.679 108.800 -0.181 0.000 2.530 45 G HA2 0.746 4.703 3.960 -0.005 0.000 0.316 45 G HA3 0.746 4.703 3.960 -0.005 0.000 0.316 45 G C -1.102 173.717 174.900 -0.135 0.000 1.298 45 G CA -0.486 44.405 45.100 -0.348 0.000 0.948 45 G HN 0.614 nan 8.290 nan 0.000 0.486 46 M N 1.961 121.603 119.600 0.070 0.000 2.520 46 M HA 0.760 5.237 4.480 -0.005 0.000 0.280 46 M C -2.297 174.046 176.300 0.072 0.000 1.232 46 M CA -0.907 54.420 55.300 0.045 0.000 0.892 46 M CB 2.640 35.278 32.600 0.064 0.000 1.728 46 M HN 0.456 nan 8.290 nan 0.000 0.475 47 I N 2.008 122.598 120.570 0.033 0.000 2.680 47 I HA 0.353 4.520 4.170 -0.005 0.000 0.291 47 I C -1.622 174.505 176.117 0.016 0.000 1.244 47 I CA 0.128 61.450 61.300 0.036 0.000 1.042 47 I CB 2.228 40.253 38.000 0.041 0.000 1.277 47 I HN 0.734 nan 8.210 nan 0.000 0.423 48 E N 8.522 128.725 120.200 0.004 0.000 2.185 48 E HA 0.596 4.942 4.350 -0.005 0.000 0.261 48 E C -1.702 174.879 176.600 -0.032 0.000 0.879 48 E CA -0.706 55.683 56.400 -0.018 0.000 0.756 48 E CB 1.409 31.076 29.700 -0.054 0.000 1.152 48 E HN 0.691 nan 8.360 nan 0.000 0.416 49 M N 4.468 124.056 119.600 -0.019 0.000 2.446 49 M HA 0.282 4.759 4.480 -0.005 0.000 0.294 49 M C -1.344 174.945 176.300 -0.018 0.000 1.158 49 M CA -0.750 54.538 55.300 -0.020 0.000 0.899 49 M CB 2.053 34.654 32.600 0.002 0.000 1.687 49 M HN 0.521 nan 8.290 nan 0.000 0.455 50 D N 3.594 123.976 120.400 -0.031 0.000 2.401 50 D HA 0.020 4.657 4.640 -0.005 0.000 0.254 50 D C 0.716 177.012 176.300 -0.005 0.000 1.192 50 D CA -0.049 53.938 54.000 -0.021 0.000 0.885 50 D CB 1.174 41.956 40.800 -0.030 0.000 1.147 50 D HN 0.726 nan 8.370 nan 0.000 0.478 51 L N 5.835 127.060 121.223 0.003 0.000 2.046 51 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 51 L C 2.191 179.056 176.870 -0.007 0.000 1.077 51 L CA 2.217 57.056 54.840 -0.001 0.000 0.747 51 L CB -0.634 41.418 42.059 -0.012 0.000 0.896 51 L HN 0.578 nan 8.230 nan 0.000 0.432 52 A N -1.267 121.545 122.820 -0.013 0.000 1.898 52 A HA -0.150 4.167 4.320 -0.005 0.000 0.216 52 A C 2.399 179.977 177.584 -0.010 0.000 1.181 52 A CA 1.961 53.990 52.037 -0.014 0.000 0.620 52 A CB -0.754 18.235 19.000 -0.018 0.000 0.819 52 A HN 0.629 nan 8.150 nan 0.000 0.442 53 S N -3.399 112.295 115.700 -0.010 0.000 2.506 53 S HA 0.422 4.888 4.470 -0.005 0.000 0.219 53 S C 1.408 176.004 174.600 -0.008 0.000 1.031 53 S CA 1.170 59.364 58.200 -0.010 0.000 0.911 53 S CB 0.274 63.466 63.200 -0.013 0.000 0.812 53 S HN 1.927 nan 8.310 nan 0.000 0.497 54 G N 1.852 110.647 108.800 -0.008 0.000 2.157 54 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.239 54 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.239 54 G C 0.067 174.962 174.900 -0.010 0.000 0.982 54 G CA 0.062 45.159 45.100 -0.005 0.000 0.650 54 G HN 0.716 nan 8.290 nan 0.000 0.527 55 R N 1.242 121.732 120.500 -0.017 0.000 2.484 55 R HA 0.302 4.639 4.340 -0.005 0.000 0.293 55 R C -0.444 175.839 176.300 -0.027 0.000 1.023 55 R CA 0.759 56.846 56.100 -0.023 0.000 1.037 55 R CB -0.002 30.279 30.300 -0.031 0.000 0.951 55 R HN 0.122 nan 8.270 nan 0.000 0.418 56 T N 6.698 121.239 114.554 -0.021 0.000 2.729 56 T HA 0.163 4.510 4.350 -0.005 0.000 0.296 56 T C 1.077 175.758 174.700 -0.031 0.000 0.928 56 T CA -0.501 61.588 62.100 -0.019 0.000 1.045 56 T CB 1.007 69.873 68.868 -0.004 0.000 0.902 56 T HN 0.501 nan 8.240 nan 0.000 0.500 57 L N 2.772 123.965 121.223 -0.050 0.000 2.200 57 L HA 0.224 4.561 4.340 -0.005 0.000 0.200 57 L C 1.260 178.106 176.870 -0.041 0.000 1.072 57 L CA 0.943 55.743 54.840 -0.068 0.000 0.787 57 L CB 0.064 42.044 42.059 -0.132 0.000 0.957 57 L HN 0.532 nan 8.230 nan 0.000 0.459 58 T N -0.040 114.499 114.554 -0.026 0.000 2.861 58 T HA 0.791 5.138 4.350 -0.005 0.000 0.287 58 T C -0.859 173.870 174.700 0.049 0.000 1.003 58 T CA -0.533 61.574 62.100 0.011 0.000 0.977 58 T CB 1.992 70.860 68.868 -0.001 0.000 0.996 58 T HN 0.091 nan 8.240 nan 0.000 0.448 59 A N 2.957 125.832 122.820 0.093 0.000 2.402 59 A HA 0.685 5.002 4.320 -0.005 0.000 0.291 59 A C -1.699 176.016 177.584 0.217 0.000 1.051 59 A CA -0.790 51.317 52.037 0.117 0.000 0.716 59 A CB 1.365 20.404 19.000 0.067 0.000 1.223 59 A HN 0.846 nan 8.150 nan 0.000 0.425 60 W N 4.300 125.608 121.300 0.014 0.000 2.830 60 W HA 0.415 5.071 4.660 -0.006 0.000 0.335 60 W C -0.143 176.415 176.519 0.065 0.000 1.043 60 W CA -0.595 56.768 57.345 0.030 0.000 1.239 60 W CB 0.956 30.426 29.460 0.018 0.000 1.378 60 W HN 0.968 nan 8.180 nan 0.000 0.456 61 R N 2.618 122.815 120.500 -0.504 0.000 3.502 61 R HA -0.252 4.084 4.340 -0.005 0.000 0.266 61 R C 1.114 177.430 176.300 0.027 0.000 1.077 61 R CA 0.878 56.812 56.100 -0.277 0.000 0.718 61 R CB -1.795 28.384 30.300 -0.201 0.000 1.120 61 R HN 0.486 nan 8.270 nan 0.000 0.457 62 A N 0.264 123.092 122.820 0.013 0.000 2.121 62 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 62 A C 1.288 178.917 177.584 0.076 0.000 1.154 62 A CA 1.373 53.451 52.037 0.067 0.000 0.679 62 A CB 0.089 19.120 19.000 0.051 0.000 0.795 62 A HN 0.332 nan 8.150 nan 0.000 0.458 63 D N -0.192 120.234 120.400 0.043 0.000 2.402 63 D HA 0.120 4.757 4.640 -0.005 0.000 0.216 63 D C -0.083 176.235 176.300 0.031 0.000 1.128 63 D CA 0.036 54.055 54.000 0.032 0.000 0.833 63 D CB 0.321 41.120 40.800 -0.003 0.000 0.971 63 D HN 0.574 nan 8.370 nan 0.000 0.503 64 E N 0.867 121.116 120.200 0.081 0.000 2.283 64 E HA 0.348 4.695 4.350 -0.005 0.000 0.271 64 E C 0.158 176.776 176.600 0.029 0.000 1.031 64 E CA -0.583 55.822 56.400 0.009 0.000 0.868 64 E CB 1.874 31.554 29.700 -0.032 0.000 1.094 64 E HN -0.133 nan 8.360 nan 0.000 0.401 65 R N 1.465 121.861 120.500 -0.172 0.000 2.441 65 R HA 0.385 4.722 4.340 -0.005 0.000 0.284 65 R C -0.820 175.205 176.300 -0.460 0.000 1.070 65 R CA 0.120 56.116 56.100 -0.174 0.000 1.047 65 R CB 0.469 30.672 30.300 -0.162 0.000 1.016 65 R HN 0.316 nan 8.270 nan 0.000 0.477 66 F N 1.949 121.794 119.950 -0.176 0.000 2.591 66 F HA 0.335 4.859 4.527 -0.005 0.000 0.309 66 F C -2.173 173.430 175.800 -0.327 0.000 1.098 66 F CA -2.750 55.110 58.000 -0.234 0.000 0.937 66 F CB 2.064 40.876 39.000 -0.312 0.000 1.250 66 F HN 0.302 nan 8.300 nan 0.000 0.447 67 P HA 0.216 nan 4.420 nan 0.000 0.267 67 P C 0.499 177.717 177.300 -0.137 0.000 1.205 67 P CA 0.106 63.163 63.100 -0.073 0.000 0.765 67 P CB 0.620 32.318 31.700 -0.003 0.000 0.828 68 M N 2.066 121.607 119.600 -0.098 0.000 2.254 68 M HA -0.079 4.398 4.480 -0.005 0.000 0.265 68 M C 0.989 177.415 176.300 0.210 0.000 1.066 68 M CA 1.354 56.668 55.300 0.023 0.000 1.123 68 M CB -0.472 32.198 32.600 0.117 0.000 1.388 68 M HN 0.440 nan 8.290 nan 0.000 0.425 69 M N -1.427 118.263 119.600 0.150 0.000 7.319 69 M HA -0.369 4.108 4.480 -0.005 0.000 0.116 69 M C 1.217 177.703 176.300 0.310 0.000 0.480 69 M CA 1.215 56.625 55.300 0.183 0.000 1.311 69 M CB -1.339 31.364 32.600 0.172 0.000 0.421 69 M HN 0.050 nan 8.290 nan 0.000 0.290 70 S N -0.234 115.615 115.700 0.248 0.000 2.440 70 S HA -0.133 4.333 4.470 -0.005 0.000 0.238 70 S C 1.599 176.283 174.600 0.139 0.000 1.010 70 S CA 1.840 60.167 58.200 0.213 0.000 0.972 70 S CB -0.757 62.509 63.200 0.110 0.000 0.774 70 S HN 0.811 nan 8.310 nan 0.000 0.501 71 T N 0.473 115.146 114.554 0.198 0.000 2.977 71 T HA -0.119 4.228 4.350 -0.005 0.000 0.271 71 T C 1.531 176.313 174.700 0.136 0.000 1.105 71 T CA 0.974 63.167 62.100 0.156 0.000 1.116 71 T CB -0.851 68.165 68.868 0.246 0.000 0.878 71 T HN 0.580 nan 8.240 nan 0.000 0.509 72 F N 1.930 121.930 119.950 0.085 0.000 2.333 72 F HA 0.223 4.747 4.527 -0.004 0.000 0.300 72 F C 1.906 177.726 175.800 0.034 0.000 1.083 72 F CA 0.339 58.373 58.000 0.057 0.000 1.395 72 F CB -0.491 38.523 39.000 0.024 0.000 1.056 72 F HN 0.038 nan 8.300 nan 0.000 0.529 73 K N 0.840 120.663 120.400 -0.961 0.000 2.209 73 K HA -0.080 4.236 4.320 -0.005 0.000 0.204 73 K C 2.017 178.389 176.600 -0.381 0.000 1.048 73 K CA 1.310 57.061 56.287 -0.894 0.000 0.940 73 K CB -0.330 31.779 32.500 -0.651 0.000 0.729 73 K HN 0.308 nan 8.250 nan 0.000 0.451 74 V N 0.686 120.492 119.914 -0.179 0.000 2.358 74 V HA -0.194 3.923 4.120 -0.005 0.000 0.246 74 V C 2.191 178.292 176.094 0.012 0.000 1.047 74 V CA 1.350 63.629 62.300 -0.035 0.000 1.035 74 V CB -0.226 31.620 31.823 0.038 0.000 0.658 74 V HN 0.063 nan 8.190 nan 0.000 0.452 75 V N -0.066 119.869 119.914 0.036 0.000 2.358 75 V HA -0.223 3.894 4.120 -0.005 0.000 0.246 75 V C 2.392 178.519 176.094 0.054 0.000 1.047 75 V CA 1.920 64.295 62.300 0.125 0.000 1.035 75 V CB -0.611 31.329 31.823 0.195 0.000 0.658 75 V HN 0.523 nan 8.190 nan 0.000 0.452 76 L N 0.316 121.514 121.223 -0.043 0.000 1.990 76 L HA -0.216 4.120 4.340 -0.005 0.000 0.213 76 L C 2.318 179.103 176.870 -0.142 0.000 1.072 76 L CA 2.374 57.156 54.840 -0.097 0.000 0.755 76 L CB -1.003 40.931 42.059 -0.208 0.000 0.889 76 L HN 0.359 nan 8.230 nan 0.000 0.432 77 c N 0.276 118.797 118.600 -0.132 0.000 2.437 77 c HA 0.061 4.628 4.570 -0.005 0.000 0.283 77 c C 2.692 176.809 174.090 0.044 0.000 1.424 77 c CA 0.361 56.651 56.329 -0.065 0.000 1.782 77 c CB -1.993 40.439 42.510 -0.130 0.000 1.833 77 c HN 0.794 nan 8.230 nan 0.000 0.532 78 G N 0.450 109.264 108.800 0.023 0.000 2.403 78 G HA2 0.027 3.983 3.960 -0.005 0.000 0.216 78 G HA3 0.027 3.983 3.960 -0.005 0.000 0.216 78 G C 1.843 176.637 174.900 -0.177 0.000 1.154 78 G CA 0.885 46.021 45.100 0.060 0.000 0.784 78 G HN 0.571 nan 8.290 nan 0.000 0.538 79 A N 0.184 122.666 122.820 -0.562 0.000 1.930 79 A HA 0.147 4.463 4.320 -0.005 0.000 0.217 79 A C 2.564 179.869 177.584 -0.465 0.000 1.175 79 A CA 1.590 52.938 52.037 -1.149 0.000 0.627 79 A CB -0.484 17.820 19.000 -1.159 0.000 0.815 79 A HN 0.220 nan 8.150 nan 0.000 0.443 80 V N 0.182 119.954 119.914 -0.237 0.000 2.343 80 V HA -0.246 3.871 4.120 -0.005 0.000 0.247 80 V C 2.536 178.612 176.094 -0.030 0.000 1.051 80 V CA 1.915 64.156 62.300 -0.098 0.000 1.036 80 V CB -0.741 31.056 31.823 -0.042 0.000 0.654 80 V HN 0.573 nan 8.190 nan 0.000 0.451 81 L N 0.036 121.267 121.223 0.013 0.000 2.131 81 L HA -0.147 4.190 4.340 -0.005 0.000 0.210 81 L C 2.699 179.584 176.870 0.025 0.000 1.092 81 L CA 1.390 56.260 54.840 0.050 0.000 0.759 81 L CB -0.766 41.342 42.059 0.082 0.000 0.903 81 L HN 0.368 nan 8.230 nan 0.000 0.435 82 A N 0.191 123.010 122.820 -0.001 0.000 1.902 82 A HA -0.209 4.108 4.320 -0.005 0.000 0.217 82 A C 2.385 179.988 177.584 0.031 0.000 1.181 82 A CA 1.470 53.538 52.037 0.052 0.000 0.623 82 A CB -0.425 18.650 19.000 0.124 0.000 0.818 82 A HN 0.304 nan 8.150 nan 0.000 0.443 83 R N -0.792 119.702 120.500 -0.011 0.000 2.096 83 R HA -0.066 4.271 4.340 -0.005 0.000 0.235 83 R C 2.024 178.334 176.300 0.017 0.000 1.127 83 R CA 1.385 57.487 56.100 0.003 0.000 0.968 83 R CB -0.459 29.831 30.300 -0.016 0.000 0.861 83 R HN 0.390 nan 8.270 nan 0.000 0.440 84 V N 1.374 121.299 119.914 0.018 0.000 2.295 84 V HA -0.244 3.872 4.120 -0.005 0.000 0.246 84 V C 1.513 177.621 176.094 0.023 0.000 1.049 84 V CA 1.925 64.239 62.300 0.024 0.000 1.024 84 V CB -0.411 31.430 31.823 0.031 0.000 0.648 84 V HN 0.272 nan 8.190 nan 0.000 0.447 85 D N 0.622 121.038 120.400 0.027 0.000 2.149 85 D HA -0.132 4.505 4.640 -0.005 0.000 0.198 85 D C 2.067 178.385 176.300 0.028 0.000 0.990 85 D CA 1.687 55.703 54.000 0.027 0.000 0.839 85 D CB -0.264 40.558 40.800 0.037 0.000 0.948 85 D HN 0.472 nan 8.370 nan 0.000 0.460 86 A N -0.461 122.379 122.820 0.033 0.000 2.206 86 A HA 0.349 4.665 4.320 -0.005 0.000 0.211 86 A C 1.804 179.403 177.584 0.026 0.000 1.158 86 A CA 1.274 53.330 52.037 0.033 0.000 0.761 86 A CB -0.197 18.827 19.000 0.040 0.000 0.801 86 A HN 0.279 nan 8.150 nan 0.000 0.473 87 G N -0.807 108.007 108.800 0.023 0.000 2.141 87 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.242 87 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.242 87 G C 0.201 175.114 174.900 0.021 0.000 0.982 87 G CA 0.440 45.552 45.100 0.021 0.000 0.662 87 G HN 0.467 nan 8.290 nan 0.000 0.527 88 D N 0.049 120.462 120.400 0.022 0.000 2.363 88 D HA 0.323 4.960 4.640 -0.005 0.000 0.214 88 D C 0.778 177.090 176.300 0.021 0.000 1.093 88 D CA 0.864 54.877 54.000 0.022 0.000 0.837 88 D CB 0.894 41.708 40.800 0.024 0.000 0.948 88 D HN 0.579 nan 8.370 nan 0.000 0.507 89 E N 0.216 120.429 120.200 0.020 0.000 2.407 89 E HA 0.291 4.637 4.350 -0.005 0.000 0.279 89 E C -1.801 174.813 176.600 0.024 0.000 1.012 89 E CA -0.531 55.882 56.400 0.021 0.000 0.800 89 E CB 1.436 31.146 29.700 0.017 0.000 1.276 89 E HN -0.218 nan 8.360 nan 0.000 0.452 90 Q N 2.260 122.076 119.800 0.027 0.000 2.331 90 Q HA 0.438 4.775 4.340 -0.005 0.000 0.272 90 Q C 0.302 176.325 176.000 0.037 0.000 1.062 90 Q CA -0.531 55.289 55.803 0.029 0.000 0.806 90 Q CB 2.090 30.842 28.738 0.024 0.000 1.312 90 Q HN 0.535 nan 8.270 nan 0.000 0.431 91 L N 1.098 122.350 121.223 0.049 0.000 2.275 91 L HA -0.150 4.187 4.340 -0.005 0.000 0.215 91 L C 1.133 178.034 176.870 0.051 0.000 1.119 91 L CA 1.126 56.010 54.840 0.073 0.000 0.790 91 L CB 0.030 42.150 42.059 0.101 0.000 0.919 91 L HN 0.714 nan 8.230 nan 0.000 0.443 92 E N -0.297 119.923 120.200 0.034 0.000 2.285 92 E HA -0.062 4.285 4.350 -0.005 0.000 0.194 92 E C 0.916 177.525 176.600 0.014 0.000 0.997 92 E CA 0.007 56.420 56.400 0.022 0.000 0.845 92 E CB 0.001 29.712 29.700 0.018 0.000 0.782 92 E HN 0.181 nan 8.360 nan 0.000 0.491 93 R N 2.163 122.673 120.500 0.018 0.000 2.486 93 R HA -0.053 4.284 4.340 -0.005 0.000 0.303 93 R C -0.360 175.938 176.300 -0.003 0.000 0.958 93 R CA 0.270 56.379 56.100 0.015 0.000 1.077 93 R CB 0.332 30.645 30.300 0.022 0.000 0.921 93 R HN -0.180 nan 8.270 nan 0.000 0.406 94 K N 4.788 125.181 120.400 -0.012 0.000 2.298 94 K HA 0.201 4.518 4.320 -0.005 0.000 0.280 94 K C -0.176 176.368 176.600 -0.094 0.000 1.032 94 K CA -0.314 55.923 56.287 -0.083 0.000 0.958 94 K CB 0.918 33.366 32.500 -0.086 0.000 0.978 94 K HN 0.467 nan 8.250 nan 0.000 0.472 95 I N 4.181 124.662 120.570 -0.147 0.000 2.418 95 I HA 0.181 4.348 4.170 -0.005 0.000 0.287 95 I C 0.098 176.147 176.117 -0.112 0.000 1.008 95 I CA -0.603 60.672 61.300 -0.040 0.000 1.104 95 I CB 1.148 39.181 38.000 0.055 0.000 1.264 95 I HN 0.363 nan 8.210 nan 0.000 0.438 96 H N 7.038 126.166 119.070 0.096 0.000 2.488 96 H HA 0.455 5.008 4.556 -0.005 0.000 0.322 96 H C -0.834 174.530 175.328 0.061 0.000 1.078 96 H CA -0.127 55.916 56.048 -0.009 0.000 1.260 96 H CB 1.559 31.296 29.762 -0.043 0.000 1.425 96 H HN 0.512 nan 8.280 nan 0.000 0.471 97 Y N 0.096 120.452 120.300 0.093 0.000 2.662 97 Y HA 0.664 5.210 4.550 -0.007 0.000 0.335 97 Y C -0.246 175.685 175.900 0.052 0.000 1.066 97 Y CA -1.451 56.683 58.100 0.056 0.000 1.116 97 Y CB 1.177 39.653 38.460 0.027 0.000 1.308 97 Y HN 0.312 nan 8.280 nan 0.000 0.502 98 R N 0.145 120.757 120.500 0.186 0.000 2.828 98 R HA 0.281 4.618 4.340 -0.005 0.000 0.264 98 R C 0.712 177.095 176.300 0.138 0.000 1.022 98 R CA -0.963 55.191 56.100 0.091 0.000 1.021 98 R CB 1.662 31.996 30.300 0.056 0.000 1.163 98 R HN 0.924 nan 8.270 nan 0.000 0.494 99 Q N 1.259 121.104 119.800 0.076 0.000 2.181 99 Q HA -0.245 4.092 4.340 -0.005 0.000 0.205 99 Q C 1.787 177.823 176.000 0.060 0.000 0.980 99 Q CA 1.951 57.798 55.803 0.074 0.000 0.862 99 Q CB 0.198 28.958 28.738 0.036 0.000 0.905 99 Q HN 0.611 nan 8.270 nan 0.000 0.429 100 Q N -0.651 119.174 119.800 0.042 0.000 2.364 100 Q HA -0.173 4.164 4.340 -0.005 0.000 0.207 100 Q C 0.471 176.481 176.000 0.016 0.000 0.970 100 Q CA 1.336 57.152 55.803 0.021 0.000 0.888 100 Q CB 0.085 28.828 28.738 0.009 0.000 0.951 100 Q HN 0.386 nan 8.270 nan 0.000 0.469 101 D N 0.976 121.403 120.400 0.044 0.000 2.323 101 D HA 0.111 4.748 4.640 -0.005 0.000 0.209 101 D C 0.457 176.759 176.300 0.003 0.000 0.973 101 D CA 0.255 54.268 54.000 0.022 0.000 0.874 101 D CB 0.206 41.048 40.800 0.069 0.000 0.930 101 D HN 0.281 nan 8.370 nan 0.000 0.521 102 L N 1.447 122.688 121.223 0.030 0.000 2.426 102 L HA 0.170 4.507 4.340 -0.005 0.000 0.271 102 L C 0.631 177.505 176.870 0.007 0.000 1.169 102 L CA -0.456 54.392 54.840 0.013 0.000 0.836 102 L CB 1.062 43.144 42.059 0.037 0.000 1.112 102 L HN -0.179 nan 8.230 nan 0.000 0.465 103 V N -1.378 118.543 119.914 0.011 0.000 3.204 103 V HA 0.450 4.567 4.120 -0.005 0.000 0.316 103 V C -0.341 175.784 176.094 0.051 0.000 1.160 103 V CA -1.120 61.198 62.300 0.030 0.000 1.044 103 V CB 1.704 33.553 31.823 0.044 0.000 1.136 103 V HN 0.654 nan 8.190 nan 0.000 0.455 104 D N 0.783 121.226 120.400 0.072 0.000 2.520 104 D HA 0.087 4.724 4.640 -0.005 0.000 0.243 104 D C -0.483 175.930 176.300 0.189 0.000 1.160 104 D CA 1.149 55.214 54.000 0.108 0.000 0.877 104 D CB -0.613 40.246 40.800 0.099 0.000 1.150 104 D HN 0.970 nan 8.370 nan 0.000 0.494 105 Y N 2.170 122.482 120.300 0.019 0.000 2.837 105 Y HA -0.236 4.311 4.550 -0.005 0.000 0.059 105 Y C -0.890 175.018 175.900 0.013 0.000 2.038 105 Y CA 0.541 58.652 58.100 0.017 0.000 1.146 105 Y CB -1.315 37.157 38.460 0.021 0.000 1.814 105 Y HN 0.349 nan 8.280 nan 0.000 0.301 106 S N 6.580 122.076 115.700 -0.340 0.000 2.300 106 S HA 0.212 4.679 4.470 -0.005 0.000 0.172 106 S C -1.344 173.073 174.600 -0.304 0.000 1.484 106 S CA -0.118 57.928 58.200 -0.257 0.000 1.265 106 S CB 1.193 64.329 63.200 -0.107 0.000 1.313 106 S HN 0.559 nan 8.310 nan 0.000 0.387 107 P HA -0.114 nan 4.420 nan 0.000 0.217 107 P C 1.140 178.345 177.300 -0.159 0.000 1.148 107 P CA 1.094 63.993 63.100 -0.335 0.000 0.828 107 P CB 0.173 31.636 31.700 -0.394 0.000 0.783 108 V N 0.668 120.515 119.914 -0.112 0.000 2.521 108 V HA -0.095 4.022 4.120 -0.005 0.000 0.239 108 V C 2.959 179.097 176.094 0.073 0.000 1.053 108 V CA 1.824 64.122 62.300 -0.003 0.000 1.073 108 V CB -1.401 30.437 31.823 0.025 0.000 0.746 108 V HN 0.205 nan 8.190 nan 0.000 0.476 109 S N 2.077 117.804 115.700 0.046 0.000 2.400 109 S HA -0.288 4.179 4.470 -0.005 0.000 0.232 109 S C 1.788 176.508 174.600 0.200 0.000 1.025 109 S CA 1.795 60.075 58.200 0.134 0.000 0.993 109 S CB -0.683 62.459 63.200 -0.097 0.000 0.808 109 S HN 0.874 nan 8.310 nan 0.000 0.478 110 E N 1.619 121.851 120.200 0.053 0.000 2.338 110 E HA -0.090 4.257 4.350 -0.005 0.000 0.197 110 E C 1.570 178.155 176.600 -0.026 0.000 1.007 110 E CA 0.778 57.201 56.400 0.038 0.000 0.849 110 E CB -0.315 29.372 29.700 -0.022 0.000 0.774 110 E HN 0.554 nan 8.360 nan 0.000 0.506 111 K N 0.019 120.347 120.400 -0.120 0.000 2.444 111 K HA 0.067 4.384 4.320 -0.005 0.000 0.193 111 K C 0.243 176.514 176.600 -0.547 0.000 1.024 111 K CA 0.202 56.292 56.287 -0.328 0.000 1.077 111 K CB 0.337 32.580 32.500 -0.429 0.000 0.833 111 K HN 0.274 nan 8.250 nan 0.000 0.517 112 H N 0.260 119.360 119.070 0.049 0.000 2.587 112 H HA 0.159 4.713 4.556 -0.003 0.000 0.245 112 H C 0.941 176.162 175.328 -0.179 0.000 1.238 112 H CA -0.145 55.898 56.048 -0.008 0.000 0.963 112 H CB 0.312 30.106 29.762 0.053 0.000 1.904 112 H HN 0.038 nan 8.280 nan 0.000 0.584 113 L N -0.247 120.916 121.223 -0.101 0.000 2.291 113 L HA -0.007 4.330 4.340 -0.005 0.000 0.214 113 L C 2.351 179.131 176.870 -0.150 0.000 1.120 113 L CA 1.020 55.732 54.840 -0.213 0.000 0.799 113 L CB 0.020 42.026 42.059 -0.088 0.000 0.925 113 L HN 0.295 nan 8.230 nan 0.000 0.446 114 A N 0.079 122.862 122.820 -0.061 0.000 1.956 114 A HA -0.098 4.219 4.320 -0.005 0.000 0.212 114 A C 1.743 179.351 177.584 0.039 0.000 1.188 114 A CA 1.154 53.180 52.037 -0.018 0.000 0.675 114 A CB -0.049 18.946 19.000 -0.008 0.000 0.845 114 A HN 0.499 nan 8.150 nan 0.000 0.455 115 D N -1.833 118.611 120.400 0.073 0.000 2.441 115 D HA 0.340 4.976 4.640 -0.005 0.000 0.210 115 D C 1.004 177.337 176.300 0.054 0.000 1.102 115 D CA 0.809 54.885 54.000 0.126 0.000 0.840 115 D CB -0.354 40.514 40.800 0.113 0.000 0.990 115 D HN 0.810 nan 8.370 nan 0.000 0.505 116 G N 0.525 109.272 108.800 -0.087 0.000 2.796 116 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.226 116 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.226 116 G C -0.707 174.102 174.900 -0.152 0.000 1.381 116 G CA -0.033 44.883 45.100 -0.306 0.000 0.867 116 G HN 0.261 nan 8.290 nan 0.000 0.552 117 M N 0.467 120.026 119.600 -0.067 0.000 2.484 117 M HA 0.482 4.959 4.480 -0.005 0.000 0.289 117 M C 0.636 176.888 176.300 -0.080 0.000 1.206 117 M CA -0.358 54.892 55.300 -0.083 0.000 0.892 117 M CB 2.668 35.277 32.600 0.014 0.000 1.712 117 M HN 1.116 nan 8.290 nan 0.000 0.462 118 T N -1.128 113.377 114.554 -0.081 0.000 2.868 118 T HA 0.291 4.638 4.350 -0.005 0.000 0.292 118 T C 1.075 175.760 174.700 -0.025 0.000 1.028 118 T CA -0.851 61.223 62.100 -0.043 0.000 1.059 118 T CB 0.927 69.783 68.868 -0.020 0.000 0.991 118 T HN 0.411 nan 8.240 nan 0.000 0.531 119 V N 2.633 122.543 119.914 -0.005 0.000 2.332 119 V HA -0.082 4.034 4.120 -0.005 0.000 0.248 119 V C 2.894 178.994 176.094 0.010 0.000 1.055 119 V CA 2.487 64.785 62.300 -0.003 0.000 1.038 119 V CB -1.553 30.281 31.823 0.018 0.000 0.651 119 V HN 1.133 nan 8.190 nan 0.000 0.450 120 G N -1.005 107.842 108.800 0.079 0.000 2.422 120 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.218 120 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.218 120 G C 1.484 176.449 174.900 0.109 0.000 1.146 120 G CA 0.812 46.034 45.100 0.204 0.000 0.769 120 G HN 0.563 nan 8.290 nan 0.000 0.547 121 E N -0.116 120.100 120.200 0.028 0.000 2.110 121 E HA -0.028 4.319 4.350 -0.005 0.000 0.193 121 E C 2.579 179.117 176.600 -0.103 0.000 0.988 121 E CA 0.388 56.773 56.400 -0.024 0.000 0.804 121 E CB -0.147 29.518 29.700 -0.058 0.000 0.745 121 E HN 0.401 nan 8.360 nan 0.000 0.458 122 L N 0.150 121.302 121.223 -0.119 0.000 2.046 122 L HA -0.230 4.106 4.340 -0.005 0.000 0.208 122 L C 2.627 179.327 176.870 -0.284 0.000 1.077 122 L CA 0.774 55.514 54.840 -0.166 0.000 0.747 122 L CB -0.357 41.620 42.059 -0.137 0.000 0.896 122 L HN 0.295 nan 8.230 nan 0.000 0.432 123 c N -0.469 117.881 118.600 -0.417 0.000 2.440 123 c HA -0.118 4.449 4.570 -0.005 0.000 0.278 123 c C 3.129 176.618 174.090 -1.002 0.000 1.295 123 c CA 0.708 56.548 56.329 -0.816 0.000 1.738 123 c CB -0.887 40.809 42.510 -1.357 0.000 1.987 123 c HN 0.615 nan 8.230 nan 0.000 0.492 124 A N 0.273 122.617 122.820 -0.793 0.000 1.902 124 A HA 0.067 4.384 4.320 -0.005 0.000 0.217 124 A C 2.349 179.764 177.584 -0.281 0.000 1.181 124 A CA 2.026 53.751 52.037 -0.520 0.000 0.623 124 A CB -0.867 18.098 19.000 -0.058 0.000 0.818 124 A HN 0.568 nan 8.150 nan 0.000 0.443 125 A N -0.152 122.541 122.820 -0.212 0.000 1.902 125 A HA 0.183 4.500 4.320 -0.005 0.000 0.217 125 A C 2.505 180.003 177.584 -0.143 0.000 1.181 125 A CA 2.060 54.019 52.037 -0.130 0.000 0.623 125 A CB -0.997 17.945 19.000 -0.096 0.000 0.818 125 A HN 1.007 nan 8.150 nan 0.000 0.443 126 A N -0.151 122.543 122.820 -0.211 0.000 1.877 126 A HA -0.049 4.268 4.320 -0.005 0.000 0.216 126 A C 2.146 179.617 177.584 -0.187 0.000 1.186 126 A CA 1.597 53.519 52.037 -0.192 0.000 0.620 126 A CB -0.537 18.311 19.000 -0.255 0.000 0.822 126 A HN 0.488 nan 8.150 nan 0.000 0.443 127 I N -0.349 120.063 120.570 -0.263 0.000 2.277 127 I HA -0.145 4.022 4.170 -0.005 0.000 0.243 127 I C 2.723 178.789 176.117 -0.086 0.000 1.094 127 I CA 1.748 62.937 61.300 -0.186 0.000 1.393 127 I CB -0.346 37.521 38.000 -0.222 0.000 1.078 127 I HN 0.529 nan 8.210 nan 0.000 0.417 128 T N -2.158 112.347 114.554 -0.081 0.000 3.054 128 T HA 0.079 4.426 4.350 -0.005 0.000 0.259 128 T C 1.445 176.149 174.700 0.007 0.000 1.092 128 T CA 0.465 62.559 62.100 -0.011 0.000 1.121 128 T CB 0.272 69.152 68.868 0.020 0.000 0.912 128 T HN 0.039 nan 8.240 nan 0.000 0.489 129 M N 0.473 120.073 119.600 -0.001 0.000 2.300 129 M HA 0.387 4.864 4.480 -0.005 0.000 0.313 129 M C 1.547 177.914 176.300 0.112 0.000 0.988 129 M CA 0.446 55.772 55.300 0.044 0.000 1.012 129 M CB 0.177 32.785 32.600 0.014 0.000 1.586 129 M HN 0.537 nan 8.290 nan 0.000 0.562 130 G N 2.025 110.872 108.800 0.077 0.000 2.225 130 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.267 130 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.267 130 G C -0.046 174.979 174.900 0.208 0.000 1.024 130 G CA 0.462 45.645 45.100 0.139 0.000 0.784 130 G HN 0.526 nan 8.290 nan 0.000 0.507 131 D N -0.011 120.430 120.400 0.068 0.000 2.363 131 D HA 0.114 4.751 4.640 -0.005 0.000 0.263 131 D C 1.379 177.699 176.300 0.034 0.000 1.258 131 D CA -0.309 53.694 54.000 0.004 0.000 0.907 131 D CB 0.262 41.018 40.800 -0.074 0.000 1.107 131 D HN 0.171 nan 8.370 nan 0.000 0.495 132 N N 1.774 120.531 118.700 0.095 0.000 2.216 132 N HA -0.104 4.633 4.740 -0.005 0.000 0.183 132 N C 1.599 177.147 175.510 0.063 0.000 1.017 132 N CA 0.558 53.676 53.050 0.113 0.000 0.861 132 N CB 0.098 38.682 38.487 0.161 0.000 0.986 132 N HN 0.280 nan 8.380 nan 0.000 0.428 133 S N 0.934 116.632 115.700 -0.003 0.000 2.387 133 S HA 0.018 4.484 4.470 -0.005 0.000 0.226 133 S C 2.114 176.646 174.600 -0.112 0.000 1.026 133 S CA 0.871 59.036 58.200 -0.057 0.000 0.972 133 S CB -0.168 62.964 63.200 -0.113 0.000 0.814 133 S HN 0.454 nan 8.310 nan 0.000 0.477 134 A N 1.810 124.551 122.820 -0.132 0.000 1.908 134 A HA 0.020 4.337 4.320 -0.005 0.000 0.218 134 A C 2.358 179.885 177.584 -0.094 0.000 1.181 134 A CA 1.798 53.740 52.037 -0.159 0.000 0.627 134 A CB -1.125 17.786 19.000 -0.149 0.000 0.818 134 A HN 0.515 nan 8.150 nan 0.000 0.445 135 A N 0.123 122.921 122.820 -0.037 0.000 1.902 135 A HA -0.211 4.105 4.320 -0.005 0.000 0.217 135 A C 1.944 179.607 177.584 0.133 0.000 1.181 135 A CA 1.923 53.973 52.037 0.021 0.000 0.623 135 A CB -0.654 18.399 19.000 0.090 0.000 0.818 135 A HN 0.534 nan 8.150 nan 0.000 0.443 136 N N 0.093 118.900 118.700 0.178 0.000 2.166 136 N HA -0.082 4.655 4.740 -0.005 0.000 0.186 136 N C 1.624 177.287 175.510 0.255 0.000 1.019 136 N CA 1.279 54.523 53.050 0.322 0.000 0.856 136 N CB -0.510 38.138 38.487 0.269 0.000 0.993 136 N HN 0.518 nan 8.380 nan 0.000 0.426 137 L N 0.354 121.621 121.223 0.073 0.000 2.046 137 L HA -0.120 4.216 4.340 -0.005 0.000 0.208 137 L C 2.145 179.048 176.870 0.056 0.000 1.077 137 L CA 0.861 55.717 54.840 0.027 0.000 0.747 137 L CB -0.428 41.567 42.059 -0.106 0.000 0.896 137 L HN 0.137 nan 8.230 nan 0.000 0.432 138 L N -1.021 120.214 121.223 0.020 0.000 2.056 138 L HA -0.223 4.114 4.340 -0.005 0.000 0.207 138 L C 2.525 179.415 176.870 0.034 0.000 1.078 138 L CA 0.581 55.419 54.840 -0.003 0.000 0.749 138 L CB -0.451 41.568 42.059 -0.067 0.000 0.901 138 L HN 0.232 nan 8.230 nan 0.000 0.433 139 L N 0.297 121.571 121.223 0.085 0.000 2.079 139 L HA -0.166 4.171 4.340 -0.005 0.000 0.210 139 L C 2.637 179.549 176.870 0.071 0.000 1.081 139 L CA 1.997 56.854 54.840 0.028 0.000 0.752 139 L CB -0.816 41.211 42.059 -0.054 0.000 0.896 139 L HN 0.172 nan 8.230 nan 0.000 0.433 140 A N -1.356 121.630 122.820 0.276 0.000 1.933 140 A HA -0.223 4.093 4.320 -0.005 0.000 0.218 140 A C 2.330 180.002 177.584 0.146 0.000 1.175 140 A CA 2.178 54.403 52.037 0.314 0.000 0.628 140 A CB -1.252 17.918 19.000 0.284 0.000 0.814 140 A HN 0.602 nan 8.150 nan 0.000 0.444 141 T N -1.749 112.858 114.554 0.088 0.000 2.962 141 T HA -0.054 4.293 4.350 -0.005 0.000 0.270 141 T C 1.274 175.988 174.700 0.023 0.000 1.088 141 T CA 1.506 63.635 62.100 0.047 0.000 1.127 141 T CB -0.773 68.109 68.868 0.024 0.000 0.883 141 T HN 0.837 nan 8.240 nan 0.000 0.493 142 V N -2.337 117.580 119.914 0.005 0.000 3.444 142 V HA 0.726 4.843 4.120 -0.005 0.000 0.308 142 V C 1.493 177.585 176.094 -0.003 0.000 1.371 142 V CA -0.120 62.166 62.300 -0.024 0.000 1.141 142 V CB -0.896 30.879 31.823 -0.080 0.000 1.037 142 V HN 0.726 nan 8.190 nan 0.000 0.433 143 G N -1.036 107.780 108.800 0.026 0.000 2.131 143 G HA2 0.217 4.174 3.960 -0.005 0.000 0.223 143 G HA3 0.217 4.174 3.960 -0.005 0.000 0.223 143 G C 1.090 175.996 174.900 0.011 0.000 0.990 143 G CA 0.081 45.203 45.100 0.037 0.000 0.671 143 G HN 2.264 nan 8.290 nan 0.000 0.521 144 G N -0.784 107.989 108.800 -0.044 0.000 2.750 144 G HA2 0.033 3.990 3.960 -0.005 0.000 0.228 144 G HA3 0.033 3.990 3.960 -0.005 0.000 0.228 144 G C -0.748 173.923 174.900 -0.381 0.000 1.367 144 G CA 0.332 45.251 45.100 -0.302 0.000 0.871 144 G HN 0.631 nan 8.290 nan 0.000 0.560 145 P HA -0.070 nan 4.420 nan 0.000 0.216 145 P C 2.276 179.462 177.300 -0.191 0.000 1.153 145 P CA 3.225 66.077 63.100 -0.413 0.000 0.858 145 P CB -0.157 31.258 31.700 -0.475 0.000 0.789 146 A N -0.412 122.332 122.820 -0.127 0.000 1.898 146 A HA -0.062 4.254 4.320 -0.005 0.000 0.216 146 A C 2.485 180.057 177.584 -0.020 0.000 1.181 146 A CA 2.002 54.009 52.037 -0.050 0.000 0.620 146 A CB -1.835 17.155 19.000 -0.016 0.000 0.819 146 A HN 0.281 nan 8.150 nan 0.000 0.442 147 G N -0.349 108.437 108.800 -0.024 0.000 2.418 147 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.217 147 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.217 147 G C 1.470 176.399 174.900 0.049 0.000 1.158 147 G CA 1.175 46.283 45.100 0.015 0.000 0.771 147 G HN 0.455 nan 8.290 nan 0.000 0.545 148 L N 0.911 122.143 121.223 0.014 0.000 2.093 148 L HA 0.058 4.394 4.340 -0.005 0.000 0.208 148 L C 2.875 179.832 176.870 0.146 0.000 1.085 148 L CA 2.275 57.166 54.840 0.085 0.000 0.755 148 L CB -0.840 41.243 42.059 0.040 0.000 0.904 148 L HN 0.157 nan 8.230 nan 0.000 0.435 149 T N -0.239 114.348 114.554 0.056 0.000 2.788 149 T HA -0.132 4.215 4.350 -0.005 0.000 0.268 149 T C 1.901 176.634 174.700 0.055 0.000 1.044 149 T CA 1.225 63.350 62.100 0.043 0.000 1.139 149 T CB -0.436 68.429 68.868 -0.005 0.000 0.867 149 T HN 0.507 nan 8.240 nan 0.000 0.454 150 A N 1.029 123.889 122.820 0.066 0.000 1.933 150 A HA -0.017 4.300 4.320 -0.005 0.000 0.218 150 A C 1.987 179.625 177.584 0.089 0.000 1.175 150 A CA 1.245 53.319 52.037 0.062 0.000 0.628 150 A CB -0.914 18.124 19.000 0.063 0.000 0.814 150 A HN 0.503 nan 8.150 nan 0.000 0.444 151 F N 0.577 120.530 119.950 0.005 0.000 2.134 151 F HA -0.124 4.399 4.527 -0.006 0.000 0.299 151 F C 1.813 177.623 175.800 0.016 0.000 1.097 151 F CA 1.610 59.618 58.000 0.013 0.000 1.264 151 F CB -0.323 38.688 39.000 0.018 0.000 1.001 151 F HN 0.140 nan 8.300 nan 0.000 0.479 152 L N 0.013 121.207 121.223 -0.048 0.000 2.046 152 L HA -0.216 4.121 4.340 -0.005 0.000 0.208 152 L C 2.719 179.494 176.870 -0.159 0.000 1.077 152 L CA 1.053 55.811 54.840 -0.136 0.000 0.747 152 L CB -0.631 41.438 42.059 0.016 0.000 0.896 152 L HN 0.010 nan 8.230 nan 0.000 0.432 153 R N 0.050 120.497 120.500 -0.089 0.000 2.096 153 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 153 R C 2.132 178.369 176.300 -0.105 0.000 1.127 153 R CA 1.231 57.288 56.100 -0.073 0.000 0.968 153 R CB -0.659 29.620 30.300 -0.035 0.000 0.861 153 R HN 0.521 nan 8.270 nan 0.000 0.440 154 Q N 0.407 120.122 119.800 -0.142 0.000 2.291 154 Q HA -0.026 4.311 4.340 -0.005 0.000 0.205 154 Q C 1.737 177.615 176.000 -0.204 0.000 0.970 154 Q CA 1.026 56.742 55.803 -0.146 0.000 0.876 154 Q CB 0.001 28.673 28.738 -0.110 0.000 0.935 154 Q HN 0.493 nan 8.270 nan 0.000 0.455 155 I N -4.997 115.386 120.570 -0.312 0.000 3.904 155 I HA 0.439 4.606 4.170 -0.005 0.000 0.333 155 I C 0.831 176.856 176.117 -0.153 0.000 1.361 155 I CA 0.384 61.525 61.300 -0.264 0.000 1.116 155 I CB 0.225 37.989 38.000 -0.393 0.000 1.028 155 I HN 0.130 nan 8.210 nan 0.000 0.398 156 G N 1.467 110.195 108.800 -0.121 0.000 2.175 156 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.244 156 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.244 156 G C -0.130 174.735 174.900 -0.058 0.000 0.982 156 G CA 0.276 45.332 45.100 -0.074 0.000 0.641 156 G HN 0.575 nan 8.290 nan 0.000 0.527 157 D N 0.724 121.082 120.400 -0.070 0.000 2.380 157 D HA 0.328 4.965 4.640 -0.005 0.000 0.230 157 D C 0.834 177.115 176.300 -0.032 0.000 1.154 157 D CA -0.513 53.464 54.000 -0.039 0.000 0.859 157 D CB 0.074 40.856 40.800 -0.031 0.000 1.045 157 D HN 0.133 nan 8.370 nan 0.000 0.495 158 N N 2.826 121.512 118.700 -0.022 0.000 2.268 158 N HA 0.030 4.766 4.740 -0.005 0.000 0.204 158 N C 0.970 176.472 175.510 -0.014 0.000 1.124 158 N CA 0.073 53.111 53.050 -0.020 0.000 0.838 158 N CB 1.333 39.808 38.487 -0.019 0.000 0.994 158 N HN 0.274 nan 8.380 nan 0.000 0.489 159 V N -0.445 119.464 119.914 -0.008 0.000 2.996 159 V HA 0.067 4.183 4.120 -0.005 0.000 0.235 159 V C 0.800 176.892 176.094 -0.004 0.000 1.205 159 V CA 0.572 62.869 62.300 -0.005 0.000 1.225 159 V CB -0.159 31.665 31.823 0.003 0.000 0.995 159 V HN 0.042 nan 8.190 nan 0.000 0.484 160 T N 4.288 118.846 114.554 0.007 0.000 2.946 160 T HA 0.336 4.683 4.350 -0.005 0.000 0.311 160 T C -0.018 174.683 174.700 0.002 0.000 1.063 160 T CA 0.322 62.430 62.100 0.013 0.000 1.139 160 T CB 0.002 68.896 68.868 0.042 0.000 0.994 160 T HN 0.644 nan 8.240 nan 0.000 0.547 161 R N 1.560 122.052 120.500 -0.013 0.000 2.584 161 R HA 0.697 5.033 4.340 -0.005 0.000 0.276 161 R C -2.020 174.241 176.300 -0.065 0.000 1.046 161 R CA -1.102 54.978 56.100 -0.032 0.000 0.906 161 R CB 0.978 31.255 30.300 -0.040 0.000 1.215 161 R HN 0.431 nan 8.270 nan 0.000 0.449 162 L N 2.009 123.176 121.223 -0.093 0.000 2.329 162 L HA 0.463 4.800 4.340 -0.005 0.000 0.279 162 L C -0.417 176.341 176.870 -0.187 0.000 1.014 162 L CA 0.082 54.811 54.840 -0.186 0.000 0.814 162 L CB 1.867 43.774 42.059 -0.254 0.000 1.257 162 L HN 0.859 nan 8.230 nan 0.000 0.424 163 D N 2.932 123.213 120.400 -0.199 0.000 2.473 163 D HA 0.181 4.818 4.640 -0.005 0.000 0.242 163 D C 0.279 176.481 176.300 -0.163 0.000 1.106 163 D CA 0.157 54.067 54.000 -0.149 0.000 0.854 163 D CB 1.170 41.916 40.800 -0.090 0.000 1.192 163 D HN 0.448 nan 8.370 nan 0.000 0.503 164 R N -0.507 119.865 120.500 -0.213 0.000 2.950 164 R HA 0.498 4.835 4.340 -0.005 0.000 0.253 164 R C -1.043 175.090 176.300 -0.279 0.000 1.168 164 R CA -0.770 55.251 56.100 -0.131 0.000 1.014 164 R CB 1.416 31.705 30.300 -0.018 0.000 1.228 164 R HN -0.144 nan 8.270 nan 0.000 0.487 165 W N 0.137 121.375 121.300 -0.103 0.000 2.630 165 W HA 0.357 5.013 4.660 -0.006 0.000 0.365 165 W C 0.158 176.636 176.519 -0.068 0.000 1.270 165 W CA -0.523 56.770 57.345 -0.087 0.000 1.291 165 W CB 0.369 29.808 29.460 -0.036 0.000 1.440 165 W HN 0.114 nan 8.180 nan 0.000 0.652 166 E N 0.637 120.994 120.200 0.262 0.000 2.354 166 E HA 0.090 4.437 4.350 -0.005 0.000 0.269 166 E C 0.860 177.552 176.600 0.153 0.000 1.036 166 E CA 0.313 56.819 56.400 0.177 0.000 0.876 166 E CB 1.170 30.991 29.700 0.203 0.000 1.009 166 E HN 0.523 nan 8.360 nan 0.000 0.416 167 T N -0.962 113.656 114.554 0.107 0.000 3.069 167 T HA 0.087 4.434 4.350 -0.005 0.000 0.252 167 T C 0.867 175.604 174.700 0.063 0.000 1.053 167 T CA -0.175 61.980 62.100 0.091 0.000 0.964 167 T CB 0.139 69.055 68.868 0.081 0.000 1.005 167 T HN 0.138 nan 8.240 nan 0.000 0.532 168 E N 2.178 122.416 120.200 0.064 0.000 2.209 168 E HA -0.046 4.300 4.350 -0.005 0.000 0.196 168 E C 1.820 178.428 176.600 0.014 0.000 0.993 168 E CA 0.962 57.387 56.400 0.042 0.000 0.819 168 E CB -0.758 28.974 29.700 0.054 0.000 0.745 168 E HN 0.717 nan 8.360 nan 0.000 0.477 169 L N -0.783 120.434 121.223 -0.010 0.000 2.549 169 L HA 0.006 4.343 4.340 -0.005 0.000 0.230 169 L C 0.961 177.807 176.870 -0.039 0.000 1.162 169 L CA 1.418 56.215 54.840 -0.072 0.000 0.834 169 L CB -0.340 41.598 42.059 -0.201 0.000 0.947 169 L HN -0.031 nan 8.230 nan 0.000 0.452 170 N N 0.367 119.069 118.700 0.003 0.000 2.270 170 N HA -0.059 4.678 4.740 -0.005 0.000 0.198 170 N C 1.378 176.899 175.510 0.018 0.000 1.117 170 N CA 0.438 53.502 53.050 0.024 0.000 0.845 170 N CB 0.236 38.749 38.487 0.044 0.000 0.980 170 N HN 0.643 nan 8.380 nan 0.000 0.486 171 E N 1.593 121.797 120.200 0.007 0.000 2.118 171 E HA -0.117 4.230 4.350 -0.005 0.000 0.195 171 E C 0.272 176.875 176.600 0.004 0.000 0.992 171 E CA 0.860 57.264 56.400 0.006 0.000 0.804 171 E CB -0.034 29.667 29.700 0.002 0.000 0.741 171 E HN 0.253 nan 8.360 nan 0.000 0.458 172 A N 0.156 122.975 122.820 -0.002 0.000 2.560 172 A HA -0.202 4.115 4.320 -0.005 0.000 0.299 172 A C 0.077 177.655 177.584 -0.011 0.000 1.484 172 A CA 0.540 52.574 52.037 -0.005 0.000 0.749 172 A CB -2.312 16.698 19.000 0.017 0.000 1.072 172 A HN 0.333 nan 8.150 nan 0.000 0.426 173 L N -0.015 121.197 121.223 -0.018 0.000 2.426 173 L HA 0.301 4.638 4.340 -0.005 0.000 0.271 173 L C -1.711 175.141 176.870 -0.031 0.000 1.169 173 L CA -1.866 52.962 54.840 -0.020 0.000 0.836 173 L CB 0.359 42.406 42.059 -0.019 0.000 1.112 173 L HN 0.204 nan 8.230 nan 0.000 0.465 174 P HA 0.043 nan 4.420 nan 0.000 0.264 174 P C 0.640 177.911 177.300 -0.048 0.000 1.193 174 P CA 0.512 63.588 63.100 -0.040 0.000 0.763 174 P CB 0.723 32.406 31.700 -0.029 0.000 0.810 175 G N 1.942 110.702 108.800 -0.067 0.000 2.166 175 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.260 175 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.260 175 G C 0.079 174.941 174.900 -0.062 0.000 0.986 175 G CA 0.044 45.103 45.100 -0.068 0.000 0.683 175 G HN 0.632 nan 8.290 nan 0.000 0.527 176 D N 0.178 120.541 120.400 -0.061 0.000 2.280 176 D HA 0.657 5.294 4.640 -0.005 0.000 0.243 176 D C 1.250 177.511 176.300 -0.065 0.000 1.129 176 D CA 0.296 54.264 54.000 -0.054 0.000 0.848 176 D CB 0.936 41.710 40.800 -0.044 0.000 1.107 176 D HN 0.311 nan 8.370 nan 0.000 0.471 177 A N 5.002 127.785 122.820 -0.061 0.000 2.167 177 A HA 0.015 4.332 4.320 -0.005 0.000 0.214 177 A C 1.203 178.749 177.584 -0.063 0.000 1.151 177 A CA 0.225 52.223 52.037 -0.065 0.000 0.735 177 A CB -0.042 18.924 19.000 -0.056 0.000 0.802 177 A HN 0.544 nan 8.150 nan 0.000 0.467 178 R N 1.169 121.633 120.500 -0.059 0.000 2.623 178 R HA 0.129 4.466 4.340 -0.005 0.000 0.271 178 R C -0.474 175.779 176.300 -0.079 0.000 1.043 178 R CA 0.389 56.450 56.100 -0.065 0.000 1.083 178 R CB 0.043 30.309 30.300 -0.056 0.000 0.974 178 R HN 0.367 nan 8.270 nan 0.000 0.436 179 D N 0.400 120.741 120.400 -0.098 0.000 2.708 179 D HA -0.161 4.476 4.640 -0.005 0.000 0.236 179 D C -0.163 176.082 176.300 -0.092 0.000 1.146 179 D CA 1.692 55.620 54.000 -0.120 0.000 0.662 179 D CB -1.093 39.622 40.800 -0.142 0.000 1.059 179 D HN 0.732 nan 8.370 nan 0.000 0.428 180 T N -3.925 110.582 114.554 -0.080 0.000 2.926 180 T HA 0.743 5.090 4.350 -0.005 0.000 0.289 180 T C 0.112 174.774 174.700 -0.062 0.000 1.054 180 T CA -0.491 61.558 62.100 -0.084 0.000 1.015 180 T CB 3.430 72.246 68.868 -0.087 0.000 1.167 180 T HN 0.054 nan 8.240 nan 0.000 0.526 181 T N -0.185 114.323 114.554 -0.077 0.000 2.681 181 T HA 0.769 5.115 4.350 -0.005 0.000 0.296 181 T C -1.147 173.561 174.700 0.013 0.000 1.157 181 T CA -0.224 61.862 62.100 -0.024 0.000 1.025 181 T CB 1.431 70.301 68.868 0.003 0.000 1.441 181 T HN 1.255 nan 8.240 nan 0.000 0.504 182 T N -0.228 114.371 114.554 0.076 0.000 2.916 182 T HA 0.603 4.950 4.350 -0.005 0.000 0.292 182 T C -2.323 172.483 174.700 0.176 0.000 1.055 182 T CA -1.746 60.445 62.100 0.152 0.000 1.009 182 T CB 1.517 70.449 68.868 0.107 0.000 1.118 182 T HN 0.269 nan 8.240 nan 0.000 0.497 183 P HA -0.058 nan 4.420 nan 0.000 0.215 183 P C 1.682 179.055 177.300 0.122 0.000 1.153 183 P CA 1.709 64.915 63.100 0.177 0.000 0.853 183 P CB -0.203 31.557 31.700 0.101 0.000 0.788 184 A N -0.804 122.072 122.820 0.094 0.000 1.902 184 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 184 A C 2.343 179.965 177.584 0.063 0.000 1.181 184 A CA 2.226 54.302 52.037 0.065 0.000 0.623 184 A CB -1.527 17.502 19.000 0.048 0.000 0.818 184 A HN 0.122 nan 8.150 nan 0.000 0.443 185 S N -0.899 114.842 115.700 0.070 0.000 2.356 185 S HA -0.180 4.287 4.470 -0.005 0.000 0.223 185 S C 2.016 176.662 174.600 0.076 0.000 1.032 185 S CA 1.861 60.096 58.200 0.059 0.000 1.005 185 S CB -0.361 62.871 63.200 0.053 0.000 0.867 185 S HN 0.572 nan 8.310 nan 0.000 0.449 186 M N 2.431 122.100 119.600 0.115 0.000 2.117 186 M HA 0.044 4.521 4.480 -0.005 0.000 0.262 186 M C 1.995 178.359 176.300 0.108 0.000 1.065 186 M CA 1.520 56.904 55.300 0.141 0.000 1.114 186 M CB -0.987 31.757 32.600 0.240 0.000 1.361 186 M HN 0.236 nan 8.290 nan 0.000 0.408 187 A N -0.215 122.659 122.820 0.091 0.000 1.877 187 A HA 0.032 4.349 4.320 -0.005 0.000 0.216 187 A C 2.398 180.013 177.584 0.052 0.000 1.186 187 A CA 2.249 54.324 52.037 0.064 0.000 0.620 187 A CB -1.518 17.512 19.000 0.050 0.000 0.822 187 A HN 0.653 nan 8.150 nan 0.000 0.443 188 A N -1.228 121.620 122.820 0.046 0.000 1.902 188 A HA -0.096 4.221 4.320 -0.005 0.000 0.217 188 A C 2.320 179.923 177.584 0.033 0.000 1.181 188 A CA 2.346 54.402 52.037 0.032 0.000 0.623 188 A CB -1.272 17.742 19.000 0.023 0.000 0.818 188 A HN 0.427 nan 8.150 nan 0.000 0.443 189 T N -0.151 114.429 114.554 0.044 0.000 2.777 189 T HA -0.102 4.244 4.350 -0.005 0.000 0.266 189 T C 1.831 176.571 174.700 0.067 0.000 1.040 189 T CA 1.486 63.614 62.100 0.047 0.000 1.141 189 T CB -0.322 68.583 68.868 0.062 0.000 0.868 189 T HN 0.281 nan 8.240 nan 0.000 0.444 190 L N 0.964 122.233 121.223 0.077 0.000 2.046 190 L HA 0.024 4.361 4.340 -0.005 0.000 0.208 190 L C 2.572 179.481 176.870 0.066 0.000 1.077 190 L CA 1.660 56.549 54.840 0.082 0.000 0.747 190 L CB -0.359 41.749 42.059 0.081 0.000 0.896 190 L HN 0.071 nan 8.230 nan 0.000 0.432 191 R N -0.629 119.901 120.500 0.050 0.000 2.081 191 R HA -0.181 4.156 4.340 -0.005 0.000 0.235 191 R C 2.291 178.611 176.300 0.033 0.000 1.131 191 R CA 1.587 57.709 56.100 0.036 0.000 0.960 191 R CB -0.060 30.255 30.300 0.026 0.000 0.856 191 R HN 0.327 nan 8.270 nan 0.000 0.436 192 K N 0.171 120.590 120.400 0.032 0.000 2.026 192 K HA -0.133 4.184 4.320 -0.005 0.000 0.208 192 K C 2.101 178.728 176.600 0.044 0.000 1.048 192 K CA 1.448 57.749 56.287 0.024 0.000 0.929 192 K CB -0.131 32.373 32.500 0.006 0.000 0.713 192 K HN 0.197 nan 8.250 nan 0.000 0.439 193 L N 0.645 121.910 121.223 0.070 0.000 2.093 193 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 193 L C 2.207 179.124 176.870 0.077 0.000 1.085 193 L CA 1.028 55.929 54.840 0.101 0.000 0.755 193 L CB -0.281 41.864 42.059 0.142 0.000 0.904 193 L HN 0.166 nan 8.230 nan 0.000 0.435 194 L N -1.121 120.139 121.223 0.063 0.000 2.270 194 L HA -0.048 4.289 4.340 -0.005 0.000 0.210 194 L C 2.160 179.047 176.870 0.028 0.000 1.104 194 L CA 1.437 56.305 54.840 0.047 0.000 0.804 194 L CB -0.297 41.791 42.059 0.048 0.000 0.937 194 L HN 0.426 nan 8.230 nan 0.000 0.450 195 T N -6.550 108.019 114.554 0.025 0.000 2.993 195 T HA -0.001 4.346 4.350 -0.005 0.000 0.260 195 T C 1.576 176.283 174.700 0.011 0.000 0.939 195 T CA 0.404 62.512 62.100 0.013 0.000 0.886 195 T CB -0.070 68.802 68.868 0.006 0.000 1.209 195 T HN 0.152 nan 8.240 nan 0.000 0.518 196 S N 1.569 117.278 115.700 0.015 0.000 2.603 196 S HA 0.023 4.490 4.470 -0.005 0.000 0.229 196 S C 1.064 175.671 174.600 0.011 0.000 0.972 196 S CA 0.504 58.710 58.200 0.011 0.000 0.935 196 S CB -0.788 62.417 63.200 0.008 0.000 0.769 196 S HN 0.645 nan 8.310 nan 0.000 0.536 197 Q N -0.798 119.012 119.800 0.015 0.000 2.489 197 Q HA -0.228 4.109 4.340 -0.005 0.000 0.259 197 Q C 1.132 177.145 176.000 0.022 0.000 0.934 197 Q CA 1.008 56.821 55.803 0.015 0.000 1.131 197 Q CB -1.486 27.257 28.738 0.009 0.000 1.472 197 Q HN 0.634 nan 8.270 nan 0.000 0.560 198 R N -0.063 120.455 120.500 0.030 0.000 2.093 198 R HA 0.104 4.440 4.340 -0.005 0.000 0.224 198 R C 0.799 177.135 176.300 0.059 0.000 1.101 198 R CA 0.733 56.856 56.100 0.039 0.000 0.979 198 R CB 0.215 30.538 30.300 0.038 0.000 0.877 198 R HN 0.202 nan 8.270 nan 0.000 0.441 199 L N 1.049 122.309 121.223 0.062 0.000 2.360 199 L HA 0.209 4.545 4.340 -0.005 0.000 0.271 199 L C 0.654 177.544 176.870 0.033 0.000 1.057 199 L CA -0.718 54.159 54.840 0.062 0.000 0.803 199 L CB 1.633 43.734 42.059 0.070 0.000 1.207 199 L HN 0.147 nan 8.230 nan 0.000 0.445 200 S N 0.997 116.711 115.700 0.024 0.000 2.580 200 S HA 0.134 4.601 4.470 -0.005 0.000 0.266 200 S C 1.145 175.744 174.600 -0.002 0.000 1.354 200 S CA -0.027 58.179 58.200 0.009 0.000 1.008 200 S CB 1.159 64.361 63.200 0.004 0.000 0.898 200 S HN 0.721 nan 8.310 nan 0.000 0.555 201 A N 1.511 124.326 122.820 -0.007 0.000 1.883 201 A HA -0.138 4.179 4.320 -0.005 0.000 0.217 201 A C 2.341 179.907 177.584 -0.030 0.000 1.186 201 A CA 1.758 53.786 52.037 -0.015 0.000 0.624 201 A CB -0.929 18.063 19.000 -0.014 0.000 0.822 201 A HN 0.929 nan 8.150 nan 0.000 0.444 202 R N -0.457 120.022 120.500 -0.035 0.000 2.081 202 R HA -0.101 4.236 4.340 -0.005 0.000 0.235 202 R C 2.389 178.638 176.300 -0.085 0.000 1.131 202 R CA 1.696 57.761 56.100 -0.058 0.000 0.960 202 R CB -0.268 30.002 30.300 -0.051 0.000 0.856 202 R HN 0.514 nan 8.270 nan 0.000 0.436 203 S N 0.630 116.293 115.700 -0.061 0.000 2.368 203 S HA -0.144 4.323 4.470 -0.005 0.000 0.224 203 S C 1.783 176.339 174.600 -0.073 0.000 1.029 203 S CA 1.120 59.278 58.200 -0.071 0.000 0.988 203 S CB -0.082 63.108 63.200 -0.016 0.000 0.838 203 S HN 0.434 nan 8.310 nan 0.000 0.462 204 Q N 0.619 120.397 119.800 -0.037 0.000 2.084 204 Q HA -0.076 4.260 4.340 -0.005 0.000 0.202 204 Q C 2.360 178.330 176.000 -0.051 0.000 0.978 204 Q CA 1.131 56.922 55.803 -0.020 0.000 0.844 204 Q CB -0.190 28.545 28.738 -0.004 0.000 0.898 204 Q HN 0.450 nan 8.270 nan 0.000 0.426 205 R N 0.260 120.715 120.500 -0.074 0.000 2.092 205 R HA -0.174 4.163 4.340 -0.005 0.000 0.231 205 R C 2.298 178.493 176.300 -0.175 0.000 1.119 205 R CA 1.377 57.423 56.100 -0.091 0.000 0.970 205 R CB -0.123 30.128 30.300 -0.081 0.000 0.864 205 R HN 0.170 nan 8.270 nan 0.000 0.440 206 Q N 0.999 120.633 119.800 -0.276 0.000 2.046 206 Q HA -0.133 4.204 4.340 -0.005 0.000 0.200 206 Q C 1.887 177.491 176.000 -0.661 0.000 0.975 206 Q CA 1.323 56.783 55.803 -0.571 0.000 0.836 206 Q CB -0.247 28.079 28.738 -0.687 0.000 0.896 206 Q HN 0.230 nan 8.270 nan 0.000 0.428 207 L N -0.098 120.941 121.223 -0.307 0.000 2.046 207 L HA -0.078 4.258 4.340 -0.005 0.000 0.208 207 L C 2.076 178.987 176.870 0.069 0.000 1.077 207 L CA 1.582 56.432 54.840 0.017 0.000 0.747 207 L CB -0.850 41.273 42.059 0.106 0.000 0.896 207 L HN 0.483 nan 8.230 nan 0.000 0.432 208 L N -0.736 120.490 121.223 0.005 0.000 2.017 208 L HA -0.207 4.130 4.340 -0.005 0.000 0.208 208 L C 2.501 179.406 176.870 0.058 0.000 1.073 208 L CA 1.934 56.810 54.840 0.060 0.000 0.745 208 L CB -0.866 41.223 42.059 0.051 0.000 0.894 208 L HN 0.406 nan 8.230 nan 0.000 0.432 209 Q N -1.103 118.671 119.800 -0.043 0.000 2.170 209 Q HA -0.218 4.119 4.340 -0.005 0.000 0.203 209 Q C 1.916 177.950 176.000 0.057 0.000 0.976 209 Q CA 1.911 57.689 55.803 -0.042 0.000 0.858 209 Q CB -0.452 28.199 28.738 -0.145 0.000 0.907 209 Q HN 0.609 nan 8.270 nan 0.000 0.433 210 W N -0.191 121.115 121.300 0.011 0.000 2.363 210 W HA -0.086 4.575 4.660 0.003 0.000 0.296 210 W C 1.955 178.475 176.519 0.002 0.000 1.212 210 W CA 0.900 58.245 57.345 -0.001 0.000 1.260 210 W CB -0.770 28.684 29.460 -0.009 0.000 1.131 210 W HN 0.318 nan 8.180 nan 0.000 0.530 211 M N -0.671 119.073 119.600 0.240 0.000 2.200 211 M HA -0.158 4.319 4.480 -0.005 0.000 0.265 211 M C 1.897 178.255 176.300 0.096 0.000 1.066 211 M CA 1.070 56.460 55.300 0.149 0.000 1.127 211 M CB -0.808 31.880 32.600 0.146 0.000 1.379 211 M HN -0.305 nan 8.290 nan 0.000 0.420 212 V N 0.258 120.220 119.914 0.080 0.000 2.515 212 V HA -0.237 3.880 4.120 -0.005 0.000 0.250 212 V C 1.197 177.288 176.094 -0.005 0.000 1.058 212 V CA 1.625 63.920 62.300 -0.009 0.000 1.064 212 V CB -0.582 31.222 31.823 -0.032 0.000 0.675 212 V HN 0.379 nan 8.190 nan 0.000 0.461 213 D N -0.244 120.188 120.400 0.054 0.000 2.336 213 D HA 0.023 4.660 4.640 -0.005 0.000 0.229 213 D C 0.579 176.910 176.300 0.052 0.000 1.061 213 D CA 0.121 54.156 54.000 0.057 0.000 0.875 213 D CB -0.352 40.513 40.800 0.107 0.000 0.904 213 D HN 0.459 nan 8.370 nan 0.000 0.525 214 D N 0.637 121.063 120.400 0.044 0.000 2.531 214 D HA -0.092 4.544 4.640 -0.005 0.000 0.239 214 D C 1.154 177.466 176.300 0.020 0.000 1.144 214 D CA 0.276 54.294 54.000 0.031 0.000 0.869 214 D CB 0.721 41.536 40.800 0.024 0.000 1.160 214 D HN -0.220 nan 8.370 nan 0.000 0.484 215 R N 3.061 123.575 120.500 0.024 0.000 2.308 215 R HA 0.091 4.428 4.340 -0.005 0.000 0.202 215 R C 1.549 177.863 176.300 0.023 0.000 0.898 215 R CA 0.093 56.206 56.100 0.022 0.000 1.046 215 R CB -0.143 30.173 30.300 0.028 0.000 1.026 215 R HN 0.375 nan 8.270 nan 0.000 0.512 216 V N 0.298 120.228 119.914 0.026 0.000 2.302 216 V HA -0.048 4.069 4.120 -0.005 0.000 0.243 216 V C 2.059 178.159 176.094 0.010 0.000 1.036 216 V CA 2.183 64.498 62.300 0.024 0.000 1.020 216 V CB -0.279 31.560 31.823 0.026 0.000 0.657 216 V HN 0.277 nan 8.190 nan 0.000 0.453 217 A N -0.778 122.046 122.820 0.006 0.000 2.138 217 A HA 0.395 4.712 4.320 -0.005 0.000 0.203 217 A C 2.130 179.710 177.584 -0.006 0.000 1.286 217 A CA 0.932 52.968 52.037 -0.002 0.000 0.929 217 A CB -0.509 18.489 19.000 -0.004 0.000 0.975 217 A HN 0.430 nan 8.150 nan 0.000 0.480 218 G N 1.653 110.450 108.800 -0.005 0.000 2.586 218 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.218 218 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.218 218 G C -0.242 174.645 174.900 -0.022 0.000 1.216 218 G CA 1.728 46.819 45.100 -0.016 0.000 0.786 218 G HN 0.442 nan 8.290 nan 0.000 0.583 219 P HA -0.085 nan 4.420 nan 0.000 0.216 219 P C 2.062 179.352 177.300 -0.016 0.000 1.153 219 P CA 0.755 63.845 63.100 -0.017 0.000 0.858 219 P CB -0.135 31.560 31.700 -0.009 0.000 0.789 220 L N -0.656 120.559 121.223 -0.013 0.000 2.017 220 L HA -0.144 4.192 4.340 -0.005 0.000 0.208 220 L C 2.172 179.029 176.870 -0.021 0.000 1.073 220 L CA 1.780 56.611 54.840 -0.015 0.000 0.745 220 L CB -1.289 40.762 42.059 -0.013 0.000 0.894 220 L HN -0.108 nan 8.230 nan 0.000 0.432 221 I N -0.705 119.852 120.570 -0.022 0.000 2.163 221 I HA -0.323 3.844 4.170 -0.005 0.000 0.243 221 I C 2.650 178.749 176.117 -0.030 0.000 1.085 221 I CA 1.325 62.609 61.300 -0.028 0.000 1.347 221 I CB -0.377 37.610 38.000 -0.022 0.000 1.044 221 I HN 0.276 nan 8.210 nan 0.000 0.408 222 R N 0.666 121.150 120.500 -0.026 0.000 2.096 222 R HA -0.158 4.178 4.340 -0.005 0.000 0.235 222 R C 2.539 178.827 176.300 -0.020 0.000 1.127 222 R CA 1.824 57.910 56.100 -0.022 0.000 0.968 222 R CB -0.561 29.721 30.300 -0.030 0.000 0.861 222 R HN 0.491 nan 8.270 nan 0.000 0.440 223 S N 0.649 116.336 115.700 -0.021 0.000 2.419 223 S HA -0.102 4.365 4.470 -0.005 0.000 0.235 223 S C 1.948 176.533 174.600 -0.024 0.000 1.019 223 S CA 1.410 59.599 58.200 -0.019 0.000 0.982 223 S CB -0.321 62.869 63.200 -0.017 0.000 0.789 223 S HN 0.284 nan 8.310 nan 0.000 0.490 224 V N -1.986 117.908 119.914 -0.034 0.000 3.578 224 V HA 0.505 4.622 4.120 -0.005 0.000 0.290 224 V C 0.482 176.534 176.094 -0.070 0.000 1.376 224 V CA -0.521 61.750 62.300 -0.047 0.000 1.083 224 V CB -0.684 31.109 31.823 -0.051 0.000 0.911 224 V HN 0.370 nan 8.190 nan 0.000 0.433 225 L N 1.961 123.147 121.223 -0.062 0.000 2.371 225 L HA 0.475 4.812 4.340 -0.005 0.000 0.272 225 L C -1.967 174.876 176.870 -0.044 0.000 1.124 225 L CA -1.597 53.188 54.840 -0.092 0.000 0.816 225 L CB 1.127 43.165 42.059 -0.035 0.000 1.129 225 L HN 0.126 nan 8.230 nan 0.000 0.448 226 P HA 0.092 nan 4.420 nan 0.000 0.272 226 P C -0.752 176.664 177.300 0.193 0.000 1.230 226 P CA -0.421 62.706 63.100 0.045 0.000 0.788 226 P CB 0.539 32.261 31.700 0.037 0.000 0.949 227 A N 1.471 124.370 122.820 0.132 0.000 2.531 227 A HA 0.421 4.738 4.320 -0.005 0.000 0.236 227 A C 1.466 179.127 177.584 0.129 0.000 1.062 227 A CA 0.799 52.899 52.037 0.104 0.000 0.760 227 A CB -1.309 17.720 19.000 0.048 0.000 0.995 227 A HN 0.888 nan 8.150 nan 0.000 0.501 228 G N 0.032 108.859 108.800 0.045 0.000 2.194 228 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.236 228 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.236 228 G C -0.182 174.580 174.900 -0.229 0.000 0.987 228 G CA 0.211 45.249 45.100 -0.104 0.000 0.635 228 G HN 0.790 nan 8.290 nan 0.000 0.520 229 W N 0.711 121.968 121.300 -0.071 0.000 2.361 229 W HA 0.716 5.373 4.660 -0.005 0.000 0.309 229 W C 0.308 176.833 176.519 0.009 0.000 1.122 229 W CA -1.293 56.007 57.345 -0.074 0.000 1.208 229 W CB 0.564 29.947 29.460 -0.128 0.000 1.246 229 W HN 0.128 nan 8.180 nan 0.000 0.490 230 F N 5.874 125.854 119.950 0.049 0.000 2.389 230 F HA 0.613 5.136 4.527 -0.008 0.000 0.337 230 F C -0.413 175.434 175.800 0.080 0.000 1.112 230 F CA -1.094 56.927 58.000 0.036 0.000 1.192 230 F CB 0.442 39.435 39.000 -0.011 0.000 1.185 230 F HN 0.146 nan 8.300 nan 0.000 0.552 231 I N 4.850 125.347 120.570 -0.123 0.000 2.680 231 I HA 0.649 4.815 4.170 -0.005 0.000 0.291 231 I C -1.855 174.172 176.117 -0.149 0.000 1.244 231 I CA -0.438 60.891 61.300 0.050 0.000 1.042 231 I CB 1.240 39.255 38.000 0.026 0.000 1.277 231 I HN 0.804 nan 8.210 nan 0.000 0.423 232 A N 5.426 128.320 122.820 0.124 0.000 2.515 232 A HA 0.883 5.200 4.320 -0.005 0.000 0.298 232 A C -1.485 176.169 177.584 0.117 0.000 1.059 232 A CA -0.312 51.787 52.037 0.103 0.000 0.698 232 A CB 1.826 20.995 19.000 0.282 0.000 1.289 232 A HN 0.853 nan 8.150 nan 0.000 0.404 233 D N -0.306 120.140 120.400 0.076 0.000 2.725 233 D HA 0.619 5.256 4.640 -0.005 0.000 0.292 233 D C -1.139 175.188 176.300 0.045 0.000 1.288 233 D CA -0.596 53.440 54.000 0.059 0.000 0.784 233 D CB 0.956 41.778 40.800 0.036 0.000 1.308 233 D HN 0.439 nan 8.370 nan 0.000 0.429 234 K N 0.059 120.477 120.400 0.029 0.000 2.588 234 K HA 0.590 4.907 4.320 -0.005 0.000 0.250 234 K C -1.726 174.880 176.600 0.010 0.000 0.972 234 K CA -0.375 55.923 56.287 0.018 0.000 0.821 234 K CB 2.050 34.560 32.500 0.016 0.000 1.249 234 K HN 0.618 nan 8.250 nan 0.000 0.442 235 T N 1.297 115.857 114.554 0.011 0.000 2.949 235 T HA 0.919 5.266 4.350 -0.005 0.000 0.287 235 T C -0.569 174.153 174.700 0.038 0.000 1.034 235 T CA -0.244 61.862 62.100 0.011 0.000 1.018 235 T CB 1.055 69.924 68.868 0.002 0.000 1.135 235 T HN 0.708 nan 8.240 nan 0.000 0.532 236 G N 0.016 108.849 108.800 0.056 0.000 2.698 236 G HA2 0.746 4.702 3.960 -0.005 0.000 0.293 236 G HA3 0.746 4.702 3.960 -0.005 0.000 0.293 236 G C -1.665 173.285 174.900 0.083 0.000 1.437 236 G CA -0.184 44.968 45.100 0.087 0.000 0.852 236 G HN 1.003 nan 8.290 nan 0.000 0.499 237 A N -0.884 121.980 122.820 0.073 0.000 2.572 237 A HA 1.023 5.339 4.320 -0.005 0.000 0.295 237 A C -0.035 177.585 177.584 0.061 0.000 1.072 237 A CA 0.037 52.111 52.037 0.061 0.000 0.691 237 A CB 1.879 20.894 19.000 0.024 0.000 1.291 237 A HN 2.170 nan 8.150 nan 0.000 0.404 241 R N 0.158 120.673 120.500 0.025 0.000 3.516 241 R HA -0.257 4.079 4.340 -0.005 0.000 0.271 241 R C 0.863 177.187 176.300 0.040 0.000 1.098 241 R CA 1.166 57.282 56.100 0.027 0.000 0.732 241 R CB -1.939 28.373 30.300 0.021 0.000 1.152 241 R HN 1.005 nan 8.270 nan 0.000 0.455 242 G N -1.772 107.054 108.800 0.042 0.000 2.184 242 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.264 242 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.264 242 G C 0.364 175.310 174.900 0.076 0.000 0.975 242 G CA 0.311 45.443 45.100 0.053 0.000 0.642 242 G HN 0.973 nan 8.290 nan 0.000 0.536 243 A N -0.373 122.496 122.820 0.082 0.000 2.567 243 A HA 0.630 4.946 4.320 -0.005 0.000 0.240 243 A C 0.647 178.303 177.584 0.119 0.000 1.053 243 A CA 1.670 53.778 52.037 0.118 0.000 0.755 243 A CB 0.266 19.329 19.000 0.104 0.000 0.978 243 A HN 1.395 nan 8.150 nan 0.000 0.507 244 R N 0.663 121.257 120.500 0.157 0.000 2.663 244 R HA 0.656 4.993 4.340 -0.005 0.000 0.267 244 R C -0.465 175.932 176.300 0.161 0.000 1.038 244 R CA 0.495 56.670 56.100 0.125 0.000 0.886 244 R CB 1.742 32.088 30.300 0.076 0.000 1.249 244 R HN 1.554 nan 8.270 nan 0.000 0.463 245 G N 2.014 110.874 108.800 0.101 0.000 2.601 245 G HA2 0.580 4.537 3.960 -0.005 0.000 0.291 245 G HA3 0.580 4.537 3.960 -0.005 0.000 0.291 245 G C -1.889 172.939 174.900 -0.120 0.000 1.456 245 G CA -0.461 44.624 45.100 -0.024 0.000 0.804 245 G HN 0.658 nan 8.290 nan 0.000 0.499 246 I N 0.045 120.437 120.570 -0.297 0.000 2.722 246 I HA 0.596 4.763 4.170 -0.005 0.000 0.292 246 I C -1.471 174.502 176.117 -0.239 0.000 1.267 246 I CA -0.924 60.264 61.300 -0.186 0.000 1.036 246 I CB 2.167 40.105 38.000 -0.104 0.000 1.281 246 I HN 0.391 nan 8.210 nan 0.000 0.423 247 V N 6.990 126.833 119.914 -0.118 0.000 2.409 247 V HA 0.926 5.043 4.120 -0.005 0.000 0.291 247 V C -0.001 176.094 176.094 0.002 0.000 1.020 247 V CA -0.132 62.129 62.300 -0.066 0.000 0.848 247 V CB 1.120 32.941 31.823 -0.004 0.000 0.990 247 V HN 0.848 nan 8.190 nan 0.000 0.430 248 A N 5.284 128.120 122.820 0.026 0.000 2.593 248 A HA 0.952 5.268 4.320 -0.005 0.000 0.290 248 A C -1.589 176.068 177.584 0.123 0.000 1.126 248 A CA -0.663 51.422 52.037 0.080 0.000 0.695 248 A CB 1.716 20.761 19.000 0.075 0.000 1.290 248 A HN 0.685 nan 8.150 nan 0.000 0.414 249 L N 0.894 122.231 121.223 0.189 0.000 2.333 249 L HA 0.729 5.066 4.340 -0.005 0.000 0.280 249 L C -1.093 175.964 176.870 0.312 0.000 1.004 249 L CA -0.653 54.313 54.840 0.211 0.000 0.820 249 L CB 1.558 43.755 42.059 0.229 0.000 1.247 249 L HN 0.698 nan 8.230 nan 0.000 0.416 250 L N 2.458 123.847 121.223 0.277 0.000 2.424 250 L HA 1.022 5.359 4.340 -0.005 0.000 0.258 250 L C -0.609 176.437 176.870 0.293 0.000 0.995 250 L CA 0.094 55.140 54.840 0.344 0.000 0.821 250 L CB 2.471 44.736 42.059 0.344 0.000 1.383 250 L HN 0.603 nan 8.230 nan 0.000 0.410 251 G N 2.702 111.606 108.800 0.173 0.000 2.404 251 G HA2 0.441 4.398 3.960 -0.005 0.000 0.298 251 G HA3 0.441 4.398 3.960 -0.005 0.000 0.298 251 G C -3.457 171.058 174.900 -0.642 0.000 1.577 251 G CA -0.557 44.428 45.100 -0.192 0.000 0.847 251 G HN 0.501 nan 8.290 nan 0.000 0.598 255 N N 1.190 119.802 118.700 -0.146 0.000 2.721 255 N HA -0.218 4.519 4.740 -0.005 0.000 0.249 255 N C -1.074 174.504 175.510 0.113 0.000 1.072 255 N CA 1.180 54.256 53.050 0.044 0.000 0.710 255 N CB -0.463 38.047 38.487 0.039 0.000 0.993 255 N HN 0.456 nan 8.380 nan 0.000 0.547 256 K N 0.327 120.690 120.400 -0.062 0.000 2.316 256 K HA 0.672 4.988 4.320 -0.005 0.000 0.251 256 K C -0.616 175.642 176.600 -0.570 0.000 0.934 256 K CA -0.636 55.503 56.287 -0.245 0.000 0.802 256 K CB 1.238 33.634 32.500 -0.174 0.000 1.171 256 K HN 0.076 nan 8.250 nan 0.000 0.426 257 A N 3.732 125.922 122.820 -1.050 0.000 3.026 257 A HA 0.048 4.365 4.320 -0.005 0.000 0.272 257 A C 0.885 178.266 177.584 -0.339 0.000 1.782 257 A CA 0.015 51.436 52.037 -1.026 0.000 1.451 257 A CB -0.474 17.877 19.000 -1.082 0.000 1.081 257 A HN 1.014 nan 8.150 nan 0.000 0.611 258 E N 1.351 121.473 120.200 -0.130 0.000 2.072 258 E HA -0.054 4.293 4.350 -0.005 0.000 0.190 258 E C 0.525 177.187 176.600 0.103 0.000 0.982 258 E CA 0.776 57.203 56.400 0.044 0.000 0.803 258 E CB 0.164 29.991 29.700 0.212 0.000 0.755 258 E HN 0.732 nan 8.360 nan 0.000 0.453 259 R N -0.034 120.582 120.500 0.194 0.000 2.795 259 R HA 0.482 4.819 4.340 -0.005 0.000 0.275 259 R C -0.799 175.581 176.300 0.133 0.000 0.981 259 R CA -0.767 55.423 56.100 0.150 0.000 0.917 259 R CB 1.881 32.276 30.300 0.159 0.000 1.202 259 R HN -0.002 nan 8.270 nan 0.000 0.469 260 I N 1.972 122.590 120.570 0.079 0.000 2.365 260 I HA 0.286 4.452 4.170 -0.005 0.000 0.291 260 I C -0.479 175.679 176.117 0.068 0.000 1.004 260 I CA -0.743 60.600 61.300 0.072 0.000 1.311 260 I CB 1.660 39.689 38.000 0.048 0.000 1.401 260 I HN 0.155 nan 8.210 nan 0.000 0.491 261 V N 7.342 127.298 119.914 0.070 0.000 2.482 261 V HA 0.360 4.476 4.120 -0.005 0.000 0.295 261 V C -0.307 175.778 176.094 -0.015 0.000 1.026 261 V CA -0.627 61.699 62.300 0.043 0.000 0.856 261 V CB 2.049 33.922 31.823 0.083 0.000 1.001 261 V HN 0.373 nan 8.190 nan 0.000 0.424 262 V N 6.677 126.560 119.914 -0.051 0.000 2.409 262 V HA 0.584 4.701 4.120 -0.005 0.000 0.291 262 V C -0.366 175.598 176.094 -0.218 0.000 1.020 262 V CA -0.346 61.862 62.300 -0.153 0.000 0.848 262 V CB 1.794 33.567 31.823 -0.084 0.000 0.990 262 V HN 0.712 nan 8.190 nan 0.000 0.430 263 I N 5.307 125.657 120.570 -0.367 0.000 2.499 263 I HA 0.516 4.683 4.170 -0.005 0.000 0.288 263 I C -1.417 174.407 176.117 -0.487 0.000 1.048 263 I CA -0.565 60.547 61.300 -0.313 0.000 1.062 263 I CB 2.063 39.962 38.000 -0.168 0.000 1.238 263 I HN 0.456 nan 8.210 nan 0.000 0.426 264 Y N 5.808 125.946 120.300 -0.271 0.000 2.499 264 Y HA 0.682 5.228 4.550 -0.006 0.000 0.347 264 Y C -0.640 175.136 175.900 -0.205 0.000 0.987 264 Y CA -0.925 57.011 58.100 -0.272 0.000 1.044 264 Y CB 2.223 40.399 38.460 -0.474 0.000 1.245 264 Y HN 0.363 nan 8.280 nan 0.000 0.461 265 L N 4.471 125.829 121.223 0.225 0.000 2.381 265 L HA 0.824 5.161 4.340 -0.005 0.000 0.268 265 L C -0.996 176.073 176.870 0.332 0.000 0.997 265 L CA -0.743 54.249 54.840 0.254 0.000 0.818 265 L CB 1.767 43.914 42.059 0.146 0.000 1.310 265 L HN 0.828 nan 8.230 nan 0.000 0.416 266 R N 1.677 122.372 120.500 0.326 0.000 2.710 266 R HA 0.511 4.848 4.340 -0.005 0.000 0.270 266 R C -1.435 174.941 176.300 0.126 0.000 1.021 266 R CA -0.623 55.604 56.100 0.211 0.000 0.889 266 R CB 1.219 31.625 30.300 0.178 0.000 1.243 266 R HN 0.621 nan 8.270 nan 0.000 0.464 267 D N 0.459 120.903 120.400 0.073 0.000 2.697 267 D HA -0.167 4.470 4.640 -0.005 0.000 0.238 267 D C -0.999 175.334 176.300 0.055 0.000 1.152 267 D CA 1.962 55.990 54.000 0.047 0.000 0.666 267 D CB -0.627 40.186 40.800 0.022 0.000 1.037 267 D HN 0.642 nan 8.370 nan 0.000 0.423 268 T N -0.656 113.933 114.554 0.059 0.000 2.886 268 T HA 0.497 4.844 4.350 -0.005 0.000 0.292 268 T C -2.152 172.571 174.700 0.040 0.000 1.012 268 T CA -1.656 60.476 62.100 0.053 0.000 0.982 268 T CB 2.390 71.296 68.868 0.063 0.000 1.018 268 T HN -0.215 nan 8.240 nan 0.000 0.451 269 P HA 0.294 nan 4.420 nan 0.000 0.257 269 P C 0.347 177.660 177.300 0.022 0.000 1.281 269 P CA -0.181 62.933 63.100 0.024 0.000 0.826 269 P CB -0.082 31.630 31.700 0.020 0.000 1.237 270 A N 1.213 124.048 122.820 0.025 0.000 2.466 270 A HA 0.350 4.667 4.320 -0.005 0.000 0.238 270 A C 0.920 178.515 177.584 0.018 0.000 1.074 270 A CA -0.024 52.025 52.037 0.021 0.000 0.774 270 A CB -0.179 18.834 19.000 0.022 0.000 1.015 270 A HN 0.339 nan 8.150 nan 0.000 0.498 271 S N 1.548 117.256 115.700 0.013 0.000 2.576 271 S HA 0.137 4.604 4.470 -0.005 0.000 0.272 271 S C 1.032 175.637 174.600 0.010 0.000 1.352 271 S CA 0.455 58.660 58.200 0.009 0.000 1.021 271 S CB 0.196 63.400 63.200 0.006 0.000 0.887 271 S HN 0.900 nan 8.310 nan 0.000 0.542 272 M N 2.359 121.963 119.600 0.007 0.000 2.117 272 M HA 0.010 4.487 4.480 -0.005 0.000 0.262 272 M C 2.077 178.378 176.300 0.002 0.000 1.065 272 M CA 2.150 57.453 55.300 0.005 0.000 1.114 272 M CB -1.507 31.093 32.600 -0.001 0.000 1.361 272 M HN 0.927 nan 8.290 nan 0.000 0.408 273 A N -0.233 122.587 122.820 -0.000 0.000 1.883 273 A HA -0.223 4.094 4.320 -0.005 0.000 0.217 273 A C 2.058 179.640 177.584 -0.003 0.000 1.186 273 A CA 2.184 54.219 52.037 -0.003 0.000 0.624 273 A CB -0.969 18.029 19.000 -0.003 0.000 0.822 273 A HN 0.695 nan 8.150 nan 0.000 0.444 274 E N -0.836 119.365 120.200 0.001 0.000 2.150 274 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 274 E C 2.297 178.899 176.600 0.003 0.000 0.985 274 E CA 0.964 57.364 56.400 0.001 0.000 0.814 274 E CB -0.102 29.600 29.700 0.004 0.000 0.752 274 E HN 0.539 nan 8.360 nan 0.000 0.466 275 R N 0.642 121.147 120.500 0.008 0.000 2.092 275 R HA -0.050 4.287 4.340 -0.005 0.000 0.231 275 R C 2.031 178.333 176.300 0.004 0.000 1.119 275 R CA 1.108 57.216 56.100 0.013 0.000 0.970 275 R CB -0.061 30.254 30.300 0.024 0.000 0.864 275 R HN 0.087 nan 8.270 nan 0.000 0.440 276 N N 0.731 119.430 118.700 -0.001 0.000 2.142 276 N HA -0.158 4.579 4.740 -0.005 0.000 0.186 276 N C 1.665 177.166 175.510 -0.015 0.000 1.023 276 N CA 1.273 54.317 53.050 -0.009 0.000 0.852 276 N CB -0.121 38.360 38.487 -0.010 0.000 0.998 276 N HN 0.329 nan 8.380 nan 0.000 0.424 277 Q N 0.301 120.093 119.800 -0.014 0.000 2.084 277 Q HA -0.091 4.246 4.340 -0.005 0.000 0.202 277 Q C 1.902 177.889 176.000 -0.022 0.000 0.978 277 Q CA 1.019 56.811 55.803 -0.019 0.000 0.844 277 Q CB 0.020 28.749 28.738 -0.015 0.000 0.898 277 Q HN 0.345 nan 8.270 nan 0.000 0.426 278 Q N 0.114 119.904 119.800 -0.017 0.000 2.079 278 Q HA -0.133 4.204 4.340 -0.005 0.000 0.200 278 Q C 2.131 178.114 176.000 -0.028 0.000 0.974 278 Q CA 1.088 56.878 55.803 -0.021 0.000 0.840 278 Q CB -0.170 28.562 28.738 -0.011 0.000 0.898 278 Q HN 0.347 nan 8.270 nan 0.000 0.430 279 I N 1.050 121.605 120.570 -0.025 0.000 2.226 279 I HA -0.206 3.961 4.170 -0.005 0.000 0.245 279 I C 2.282 178.376 176.117 -0.039 0.000 1.100 279 I CA 1.314 62.594 61.300 -0.034 0.000 1.374 279 I CB -0.941 37.039 38.000 -0.033 0.000 1.057 279 I HN 0.070 nan 8.210 nan 0.000 0.413 280 A N 0.270 123.068 122.820 -0.038 0.000 1.933 280 A HA -0.102 4.214 4.320 -0.005 0.000 0.218 280 A C 2.503 180.056 177.584 -0.053 0.000 1.175 280 A CA 1.782 53.790 52.037 -0.048 0.000 0.628 280 A CB -1.510 17.463 19.000 -0.045 0.000 0.814 280 A HN 0.445 nan 8.150 nan 0.000 0.444 281 G N -0.035 108.739 108.800 -0.044 0.000 2.422 281 G HA2 -0.180 3.776 3.960 -0.005 0.000 0.218 281 G HA3 -0.180 3.776 3.960 -0.005 0.000 0.218 281 G C 1.500 176.375 174.900 -0.041 0.000 1.146 281 G CA 1.106 46.180 45.100 -0.043 0.000 0.769 281 G HN 0.495 nan 8.290 nan 0.000 0.547 282 I N 1.147 121.692 120.570 -0.043 0.000 2.252 282 I HA -0.058 4.109 4.170 -0.005 0.000 0.245 282 I C 3.061 179.165 176.117 -0.022 0.000 1.102 282 I CA 0.899 62.176 61.300 -0.038 0.000 1.385 282 I CB -0.401 37.570 38.000 -0.048 0.000 1.064 282 I HN 0.244 nan 8.210 nan 0.000 0.414 283 G N 0.610 109.389 108.800 -0.035 0.000 2.418 283 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.217 283 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.217 283 G C 1.875 176.722 174.900 -0.089 0.000 1.158 283 G CA 0.817 45.890 45.100 -0.045 0.000 0.771 283 G HN 0.481 nan 8.290 nan 0.000 0.545 284 A N 1.181 123.944 122.820 -0.095 0.000 1.902 284 A HA 0.237 4.554 4.320 -0.005 0.000 0.217 284 A C 2.809 180.353 177.584 -0.066 0.000 1.181 284 A CA 2.283 54.249 52.037 -0.119 0.000 0.623 284 A CB -0.755 18.191 19.000 -0.090 0.000 0.818 284 A HN 0.789 nan 8.150 nan 0.000 0.443 285 A N -0.312 122.512 122.820 0.007 0.000 1.933 285 A HA -0.011 4.306 4.320 -0.005 0.000 0.218 285 A C 2.169 179.859 177.584 0.178 0.000 1.175 285 A CA 1.427 53.537 52.037 0.122 0.000 0.628 285 A CB -0.550 18.502 19.000 0.086 0.000 0.814 285 A HN 0.476 nan 8.150 nan 0.000 0.444 286 L N -0.660 120.638 121.223 0.125 0.000 2.017 286 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 286 L C 2.505 179.579 176.870 0.341 0.000 1.073 286 L CA 1.337 56.324 54.840 0.244 0.000 0.745 286 L CB -0.560 41.671 42.059 0.287 0.000 0.894 286 L HN 0.366 nan 8.230 nan 0.000 0.432 287 I N -0.195 120.381 120.570 0.010 0.000 2.208 287 I HA -0.294 3.873 4.170 -0.005 0.000 0.245 287 I C 2.344 178.419 176.117 -0.069 0.000 1.097 287 I CA 1.475 62.583 61.300 -0.320 0.000 1.363 287 I CB -0.264 37.276 38.000 -0.767 0.000 1.051 287 I HN 0.301 nan 8.210 nan 0.000 0.413 288 E N -0.482 119.633 120.200 -0.142 0.000 2.274 288 E HA -0.094 4.253 4.350 -0.005 0.000 0.194 288 E C 0.233 176.527 176.600 -0.511 0.000 0.996 288 E CA 0.661 56.864 56.400 -0.328 0.000 0.840 288 E CB 0.152 29.565 29.700 -0.479 0.000 0.772 288 E HN 0.573 nan 8.360 nan 0.000 0.491 289 H N -1.337 117.827 119.070 0.157 0.000 2.535 289 H HA 0.022 4.575 4.556 -0.005 0.000 0.232 289 H C 0.047 175.505 175.328 0.216 0.000 1.405 289 H CA -0.372 55.764 56.048 0.146 0.000 1.224 289 H CB -0.378 29.425 29.762 0.069 0.000 1.763 289 H HN 0.305 nan 8.280 nan 0.000 0.529 290 W N 1.650 123.038 121.300 0.146 0.000 2.409 290 W HA -0.044 4.612 4.660 -0.006 0.000 0.299 290 W C 0.011 176.604 176.519 0.123 0.000 1.203 290 W CA 0.725 58.175 57.345 0.175 0.000 1.298 290 W CB 0.572 30.208 29.460 0.293 0.000 1.127 290 W HN 0.248 nan 8.180 nan 0.000 0.528 291 Q N 2.354 122.282 119.800 0.213 0.000 2.641 291 Q HA 0.158 4.495 4.340 -0.005 0.000 0.225 291 Q C -0.475 175.531 176.000 0.010 0.000 1.309 291 Q CA 0.777 56.628 55.803 0.080 0.000 0.935 291 Q CB 0.086 28.898 28.738 0.123 0.000 1.557 291 Q HN 0.291 nan 8.270 nan 0.000 0.563 292 R N 0.000 120.451 120.500 -0.081 0.000 2.786 292 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 292 R CA 0.000 56.058 56.100 -0.069 0.000 0.921 292 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535