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 2r94_1_D DATA FIRST_RESID 21 DATA SEQUENCE MEIVAPVITT FRGGRLDPEL FANHVKNITS KGVDVVFVAG TTGLGPALSL DATA SEQUENCE QEKMELTDAA TSAARRVIVQ VASLNADEAI ALAKYAESRG AEAVASLPPY DATA SEQUENCE YFPRLSERQI AKYFRDLcSA VSIPVFLYNY PAAVGRDVDA RAAKELGcIR DATA SEQUENCE GVKDTNESLA HTLAYKRYLP QARVYNGSDS LVFASFAVRL DGVVASSANY DATA SEQUENCE LPELLAGIRD AVAAGDIERA RSLQFLLDEI VESARHIGYA AAVYELVEIF DATA SEQUENCE QGYEAGEPRG PVYPLDPEEK AWLRAAVAKA K 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.413 176.300 0.188 0.000 1.140 21 M CA 0.000 55.393 55.300 0.155 0.000 0.988 21 M CB 0.000 32.740 32.600 0.234 0.000 1.302 22 E N 2.123 122.499 120.200 0.294 0.000 2.242 22 E HA 0.621 4.970 4.350 -0.002 0.000 0.275 22 E C -1.106 175.634 176.600 0.233 0.000 1.002 22 E CA -0.577 55.954 56.400 0.219 0.000 0.841 22 E CB 2.075 31.900 29.700 0.208 0.000 1.109 22 E HN 0.448 nan 8.360 nan 0.000 0.394 23 I N 3.085 123.732 120.570 0.128 0.000 2.297 23 I HA 0.154 4.323 4.170 -0.002 0.000 0.291 23 I C -0.834 175.258 176.117 -0.042 0.000 1.033 23 I CA -0.543 60.803 61.300 0.077 0.000 1.253 23 I CB 0.817 38.863 38.000 0.077 0.000 1.396 23 I HN 0.138 nan 8.210 nan 0.000 0.476 24 V N 6.108 125.942 119.914 -0.134 0.000 2.398 24 V HA 0.596 4.715 4.120 -0.002 0.000 0.286 24 V C 0.414 176.413 176.094 -0.158 0.000 1.026 24 V CA -0.635 61.545 62.300 -0.200 0.000 0.868 24 V CB 1.535 33.106 31.823 -0.419 0.000 0.982 24 V HN 0.782 nan 8.190 nan 0.000 0.443 25 A N 7.551 130.314 122.820 -0.096 0.000 2.260 25 A HA 0.787 5.105 4.320 -0.002 0.000 0.314 25 A C -2.536 175.057 177.584 0.015 0.000 1.257 25 A CA -1.745 50.254 52.037 -0.063 0.000 0.871 25 A CB 0.844 19.800 19.000 -0.074 0.000 1.166 25 A HN 0.604 nan 8.150 nan 0.000 0.522 26 P HA 0.187 nan 4.420 nan 0.000 0.274 26 P C -0.233 177.169 177.300 0.169 0.000 1.504 26 P CA 0.032 63.240 63.100 0.179 0.000 1.011 26 P CB 1.027 32.782 31.700 0.092 0.000 1.366 27 V N 6.282 126.307 119.914 0.184 0.000 2.649 27 V HA 0.198 4.317 4.120 -0.002 0.000 0.292 27 V C 0.875 177.106 176.094 0.229 0.000 1.055 27 V CA -0.867 61.540 62.300 0.179 0.000 1.023 27 V CB 0.338 32.225 31.823 0.106 0.000 0.992 27 V HN 0.386 nan 8.190 nan 0.000 0.480 28 I N 3.767 124.435 120.570 0.163 0.000 2.813 28 I HA 0.275 4.443 4.170 -0.002 0.000 0.287 28 I C 0.287 176.529 176.117 0.209 0.000 1.196 28 I CA 0.172 61.489 61.300 0.027 0.000 1.421 28 I CB 0.201 37.934 38.000 -0.444 0.000 1.365 28 I HN 0.463 nan 8.210 nan 0.000 0.591 29 T N 3.823 118.475 114.554 0.162 0.000 2.771 29 T HA 0.339 4.688 4.350 -0.002 0.000 0.291 29 T C 0.262 174.990 174.700 0.047 0.000 0.954 29 T CA -0.454 61.667 62.100 0.034 0.000 1.045 29 T CB 0.713 69.512 68.868 -0.114 0.000 0.917 29 T HN 0.824 nan 8.240 nan 0.000 0.484 30 T N 1.879 116.426 114.554 -0.011 0.000 2.781 30 T HA 0.640 4.989 4.350 -0.002 0.000 0.305 30 T C -0.441 174.220 174.700 -0.064 0.000 1.001 30 T CA -0.709 61.473 62.100 0.136 0.000 0.950 30 T CB -0.303 68.689 68.868 0.208 0.000 0.955 30 T HN 0.255 nan 8.240 nan 0.000 0.471 31 F N 1.710 121.754 119.950 0.158 0.000 2.440 31 F HA 0.655 5.181 4.527 -0.002 0.000 0.328 31 F C 1.151 176.983 175.800 0.054 0.000 1.070 31 F CA -1.217 56.825 58.000 0.070 0.000 1.011 31 F CB 1.743 40.756 39.000 0.021 0.000 1.226 31 F HN 0.333 nan 8.300 nan 0.000 0.491 32 R N 0.413 121.061 120.500 0.248 0.000 2.500 32 R HA 0.409 4.748 4.340 -0.002 0.000 0.299 32 R C -0.049 176.322 176.300 0.118 0.000 1.038 32 R CA -0.390 55.797 56.100 0.145 0.000 0.903 32 R CB 1.577 31.940 30.300 0.105 0.000 1.177 32 R HN 0.926 nan 8.270 nan 0.000 0.455 33 G N 1.433 110.280 108.800 0.077 0.000 2.273 33 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.280 33 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.280 33 G C 0.819 175.737 174.900 0.030 0.000 1.047 33 G CA 0.699 45.824 45.100 0.042 0.000 0.869 33 G HN 1.156 nan 8.290 nan 0.000 0.502 34 G N -1.672 107.135 108.800 0.011 0.000 2.189 34 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.267 34 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.267 34 G C 0.484 175.411 174.900 0.046 0.000 0.975 34 G CA 1.175 46.212 45.100 -0.105 0.000 0.644 34 G HN 1.049 nan 8.290 nan 0.000 0.537 35 R N -0.727 119.895 120.500 0.203 0.000 2.604 35 R HA 0.600 4.938 4.340 -0.002 0.000 0.287 35 R C 0.060 176.573 176.300 0.354 0.000 0.970 35 R CA -1.088 55.164 56.100 0.253 0.000 0.946 35 R CB 1.662 32.034 30.300 0.120 0.000 1.127 35 R HN 0.179 nan 8.270 nan 0.000 0.473 36 L N 2.064 123.429 121.223 0.236 0.000 2.490 36 L HA -0.012 4.327 4.340 -0.002 0.000 0.274 36 L C -0.149 176.702 176.870 -0.032 0.000 1.201 36 L CA 0.978 55.778 54.840 -0.067 0.000 0.869 36 L CB 0.255 42.223 42.059 -0.151 0.000 1.123 36 L HN 0.498 nan 8.230 nan 0.000 0.484 37 D N 6.362 126.726 120.400 -0.060 0.000 2.438 37 D HA 0.316 4.955 4.640 -0.002 0.000 0.257 37 D C -2.059 174.259 176.300 0.030 0.000 1.148 37 D CA -1.799 52.209 54.000 0.013 0.000 0.902 37 D CB 1.706 42.542 40.800 0.059 0.000 1.062 37 D HN 0.318 nan 8.370 nan 0.000 0.518 38 P HA -0.090 nan 4.420 nan 0.000 0.218 38 P C 1.105 178.489 177.300 0.140 0.000 1.149 38 P CA 0.793 63.939 63.100 0.077 0.000 0.817 38 P CB 0.597 32.317 31.700 0.034 0.000 0.785 39 E N -0.385 119.868 120.200 0.088 0.000 2.072 39 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 39 E C 2.152 178.795 176.600 0.071 0.000 0.982 39 E CA 0.868 57.309 56.400 0.068 0.000 0.803 39 E CB -0.852 28.874 29.700 0.042 0.000 0.755 39 E HN 0.319 nan 8.360 nan 0.000 0.453 40 L N 0.131 121.411 121.223 0.096 0.000 2.046 40 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 40 L C 2.509 179.460 176.870 0.135 0.000 1.077 40 L CA 1.076 55.977 54.840 0.102 0.000 0.747 40 L CB -0.457 41.681 42.059 0.130 0.000 0.896 40 L HN 0.048 nan 8.230 nan 0.000 0.432 41 F N 0.900 120.864 119.950 0.022 0.000 2.069 41 F HA -0.270 4.256 4.527 -0.002 0.000 0.298 41 F C 2.485 178.303 175.800 0.030 0.000 1.113 41 F CA 1.485 59.507 58.000 0.038 0.000 1.214 41 F CB -0.421 38.574 39.000 -0.008 0.000 0.978 41 F HN 0.000 nan 8.300 nan 0.000 0.474 42 A N 0.214 123.063 122.820 0.048 0.000 1.940 42 A HA -0.285 4.034 4.320 -0.002 0.000 0.219 42 A C 2.264 179.755 177.584 -0.155 0.000 1.176 42 A CA 1.908 53.901 52.037 -0.073 0.000 0.631 42 A CB -1.330 17.689 19.000 0.032 0.000 0.814 42 A HN 0.654 nan 8.150 nan 0.000 0.446 43 N N -1.312 117.312 118.700 -0.128 0.000 2.188 43 N HA -0.244 4.495 4.740 -0.002 0.000 0.184 43 N C 1.794 177.118 175.510 -0.309 0.000 1.018 43 N CA 1.716 54.636 53.050 -0.216 0.000 0.858 43 N CB -0.247 38.096 38.487 -0.239 0.000 0.989 43 N HN 0.694 nan 8.380 nan 0.000 0.426 44 H N 0.651 119.520 119.070 -0.335 0.000 2.333 44 H HA 0.057 4.612 4.556 -0.002 0.000 0.302 44 H C 2.100 177.292 175.328 -0.228 0.000 1.075 44 H CA 1.497 57.407 56.048 -0.231 0.000 1.348 44 H CB -0.374 29.344 29.762 -0.074 0.000 1.393 44 H HN -0.042 nan 8.280 nan 0.000 0.509 45 V N 1.371 120.974 119.914 -0.518 0.000 2.287 45 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 45 V C 2.425 178.324 176.094 -0.326 0.000 1.053 45 V CA 2.135 64.121 62.300 -0.522 0.000 1.027 45 V CB -0.382 31.108 31.823 -0.554 0.000 0.646 45 V HN 0.406 nan 8.190 nan 0.000 0.447 46 K N 0.279 120.529 120.400 -0.250 0.000 2.057 46 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 46 K C 1.990 178.501 176.600 -0.150 0.000 1.049 46 K CA 1.826 58.011 56.287 -0.169 0.000 0.931 46 K CB -0.685 31.734 32.500 -0.135 0.000 0.714 46 K HN 0.551 nan 8.250 nan 0.000 0.440 47 N N 1.977 120.576 118.700 -0.169 0.000 2.080 47 N HA -0.139 4.599 4.740 -0.002 0.000 0.189 47 N C 1.913 177.388 175.510 -0.059 0.000 1.036 47 N CA 1.542 54.544 53.050 -0.079 0.000 0.846 47 N CB -0.206 38.274 38.487 -0.012 0.000 1.015 47 N HN 0.293 nan 8.380 nan 0.000 0.423 48 I N -1.242 119.245 120.570 -0.137 0.000 2.394 48 I HA -0.129 4.040 4.170 -0.002 0.000 0.251 48 I C 1.826 177.871 176.117 -0.119 0.000 1.136 48 I CA 1.761 62.983 61.300 -0.131 0.000 1.425 48 I CB -1.300 36.559 38.000 -0.235 0.000 1.079 48 I HN 0.228 nan 8.210 nan 0.000 0.425 49 T N -0.611 113.858 114.554 -0.143 0.000 2.962 49 T HA -0.098 4.251 4.350 -0.002 0.000 0.270 49 T C 1.890 176.548 174.700 -0.070 0.000 1.088 49 T CA 1.267 63.305 62.100 -0.104 0.000 1.127 49 T CB -0.722 68.082 68.868 -0.108 0.000 0.883 49 T HN 0.621 nan 8.240 nan 0.000 0.493 50 S N 0.606 116.269 115.700 -0.063 0.000 2.603 50 S HA 0.197 4.666 4.470 -0.002 0.000 0.220 50 S C 1.416 175.999 174.600 -0.028 0.000 0.967 50 S CA -0.326 57.849 58.200 -0.041 0.000 0.920 50 S CB -0.274 62.905 63.200 -0.035 0.000 0.773 50 S HN 0.577 nan 8.310 nan 0.000 0.529 51 K N 0.158 120.540 120.400 -0.030 0.000 2.438 51 K HA 0.374 4.692 4.320 -0.002 0.000 0.205 51 K C 0.951 177.533 176.600 -0.028 0.000 1.033 51 K CA 0.368 56.644 56.287 -0.019 0.000 1.089 51 K CB 0.906 33.405 32.500 -0.001 0.000 0.857 51 K HN 0.465 nan 8.250 nan 0.000 0.522 52 G N 0.525 109.303 108.800 -0.037 0.000 2.813 52 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.194 52 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.194 52 G C -0.023 174.854 174.900 -0.038 0.000 1.010 52 G CA -0.629 44.449 45.100 -0.036 0.000 0.771 52 G HN 0.036 nan 8.290 nan 0.000 0.485 53 V N 2.825 122.708 119.914 -0.052 0.000 2.521 53 V HA 0.255 4.374 4.120 -0.002 0.000 0.286 53 V C 0.947 177.010 176.094 -0.052 0.000 1.034 53 V CA 0.605 62.870 62.300 -0.059 0.000 1.045 53 V CB 1.409 33.178 31.823 -0.090 0.000 0.974 53 V HN 0.317 nan 8.190 nan 0.000 0.480 54 D N 3.126 123.503 120.400 -0.038 0.000 2.216 54 D HA 0.065 4.703 4.640 -0.002 0.000 0.208 54 D C 0.320 176.599 176.300 -0.036 0.000 0.960 54 D CA 1.057 55.041 54.000 -0.027 0.000 0.861 54 D CB 0.756 41.555 40.800 -0.001 0.000 0.985 54 D HN 0.384 nan 8.370 nan 0.000 0.493 55 V N 1.084 120.966 119.914 -0.054 0.000 2.876 55 V HA 0.333 4.452 4.120 -0.002 0.000 0.312 55 V C -0.180 175.880 176.094 -0.056 0.000 1.085 55 V CA -0.883 61.382 62.300 -0.058 0.000 0.945 55 V CB 3.015 34.794 31.823 -0.074 0.000 1.017 55 V HN -0.258 nan 8.190 nan 0.000 0.428 56 V N 3.708 123.600 119.914 -0.036 0.000 2.384 56 V HA 0.438 4.557 4.120 -0.002 0.000 0.287 56 V C -0.829 175.293 176.094 0.047 0.000 1.020 56 V CA -0.401 61.894 62.300 -0.009 0.000 0.850 56 V CB 1.436 33.241 31.823 -0.030 0.000 0.987 56 V HN 0.706 nan 8.190 nan 0.000 0.436 57 F N 5.718 125.609 119.950 -0.098 0.000 2.361 57 F HA 0.743 5.269 4.527 -0.002 0.000 0.364 57 F C 0.104 175.893 175.800 -0.018 0.000 1.117 57 F CA -0.562 57.375 58.000 -0.106 0.000 1.071 57 F CB 1.057 39.953 39.000 -0.174 0.000 1.188 57 F HN 0.441 nan 8.300 nan 0.000 0.464 58 V N 4.873 124.641 119.914 -0.243 0.000 2.483 58 V HA 0.711 4.830 4.120 -0.002 0.000 0.295 58 V C 0.714 176.706 176.094 -0.169 0.000 1.035 58 V CA -0.418 61.838 62.300 -0.074 0.000 0.896 58 V CB 1.082 32.893 31.823 -0.021 0.000 0.986 58 V HN 1.543 nan 8.190 nan 0.000 0.447 59 A N 3.122 125.926 122.820 -0.027 0.000 2.905 59 A HA 0.029 4.348 4.320 -0.002 0.000 0.260 59 A C 1.243 178.856 177.584 0.049 0.000 1.398 59 A CA 1.390 53.425 52.037 -0.003 0.000 0.840 59 A CB -1.657 17.314 19.000 -0.049 0.000 1.059 59 A HN 2.743 nan 8.150 nan 0.000 0.647 60 G N -1.474 107.405 108.800 0.132 0.000 2.485 60 G HA2 0.411 4.370 3.960 -0.002 0.000 0.260 60 G HA3 0.411 4.370 3.960 -0.002 0.000 0.260 60 G C 1.066 176.198 174.900 0.387 0.000 1.459 60 G CA 0.822 46.171 45.100 0.414 0.000 1.060 60 G HN 0.657 nan 8.290 nan 0.000 0.546 61 T N 0.029 114.882 114.554 0.497 0.000 2.701 61 T HA -0.115 4.234 4.350 -0.002 0.000 0.263 61 T C 2.692 177.579 174.700 0.312 0.000 1.040 61 T CA 2.008 64.339 62.100 0.384 0.000 1.147 61 T CB -0.584 68.587 68.868 0.505 0.000 0.865 61 T HN 0.422 nan 8.240 nan 0.000 0.426 62 T N 1.125 115.863 114.554 0.307 0.000 2.803 62 T HA -0.061 4.288 4.350 -0.002 0.000 0.269 62 T C 1.936 176.772 174.700 0.227 0.000 1.052 62 T CA 1.268 63.526 62.100 0.263 0.000 1.136 62 T CB -0.534 68.473 68.868 0.231 0.000 0.864 62 T HN 0.509 nan 8.240 nan 0.000 0.467 63 G N 0.354 109.292 108.800 0.230 0.000 3.181 63 G HA2 0.297 4.256 3.960 -0.002 0.000 0.219 63 G HA3 0.297 4.256 3.960 -0.002 0.000 0.219 63 G C 0.407 175.432 174.900 0.208 0.000 1.182 63 G CA -0.337 44.884 45.100 0.202 0.000 0.791 63 G HN 0.377 nan 8.290 nan 0.000 0.537 64 L N -0.869 120.487 121.223 0.222 0.000 4.232 64 L HA -0.196 4.142 4.340 -0.002 0.000 0.415 64 L C 2.221 179.185 176.870 0.156 0.000 1.168 64 L CA 0.377 55.337 54.840 0.200 0.000 0.966 64 L CB -1.776 40.443 42.059 0.267 0.000 2.052 64 L HN 0.273 nan 8.230 nan 0.000 0.887 65 G N -0.039 108.846 108.800 0.143 0.000 2.529 65 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.219 65 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.219 65 G C -0.464 174.491 174.900 0.091 0.000 1.177 65 G CA 1.243 46.407 45.100 0.108 0.000 0.773 65 G HN 0.442 nan 8.290 nan 0.000 0.573 66 P HA 0.076 nan 4.420 nan 0.000 0.225 66 P C 1.564 178.918 177.300 0.090 0.000 1.148 66 P CA 1.426 64.576 63.100 0.083 0.000 0.779 66 P CB 0.014 31.694 31.700 -0.033 0.000 0.780 67 A N -1.511 121.353 122.820 0.073 0.000 2.251 67 A HA 0.122 4.441 4.320 -0.002 0.000 0.209 67 A C 0.771 178.395 177.584 0.066 0.000 1.187 67 A CA 0.239 52.306 52.037 0.049 0.000 0.823 67 A CB -0.551 18.469 19.000 0.033 0.000 0.846 67 A HN 0.119 nan 8.150 nan 0.000 0.486 68 L N 1.368 122.647 121.223 0.093 0.000 2.309 68 L HA 0.325 4.664 4.340 -0.002 0.000 0.282 68 L C 0.734 177.639 176.870 0.058 0.000 1.036 68 L CA -0.683 54.219 54.840 0.103 0.000 0.806 68 L CB 1.754 43.870 42.059 0.095 0.000 1.220 68 L HN 0.351 nan 8.230 nan 0.000 0.429 69 S N 1.616 117.342 115.700 0.044 0.000 2.589 69 S HA 0.066 4.535 4.470 -0.002 0.000 0.265 69 S C 0.935 175.533 174.600 -0.005 0.000 1.342 69 S CA -0.659 57.550 58.200 0.015 0.000 1.005 69 S CB 1.010 64.214 63.200 0.006 0.000 0.909 69 S HN 0.559 nan 8.310 nan 0.000 0.555 70 L N 1.178 122.389 121.223 -0.020 0.000 1.990 70 L HA -0.173 4.166 4.340 -0.002 0.000 0.213 70 L C 2.857 179.672 176.870 -0.091 0.000 1.072 70 L CA 2.408 57.217 54.840 -0.051 0.000 0.755 70 L CB -1.419 40.608 42.059 -0.054 0.000 0.889 70 L HN 1.013 nan 8.230 nan 0.000 0.432 71 Q N -0.593 119.159 119.800 -0.080 0.000 2.077 71 Q HA -0.288 4.050 4.340 -0.002 0.000 0.206 71 Q C 2.012 177.958 176.000 -0.091 0.000 0.989 71 Q CA 2.530 58.276 55.803 -0.095 0.000 0.853 71 Q CB -0.186 28.518 28.738 -0.057 0.000 0.907 71 Q HN 0.707 nan 8.270 nan 0.000 0.418 72 E N -0.084 120.085 120.200 -0.052 0.000 2.150 72 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 72 E C 1.996 178.540 176.600 -0.094 0.000 0.985 72 E CA 0.916 57.283 56.400 -0.054 0.000 0.814 72 E CB 0.078 29.786 29.700 0.013 0.000 0.752 72 E HN 0.317 nan 8.360 nan 0.000 0.466 73 K N 0.280 120.632 120.400 -0.080 0.000 2.155 73 K HA -0.017 4.302 4.320 -0.002 0.000 0.203 73 K C 2.096 178.639 176.600 -0.095 0.000 1.052 73 K CA 0.921 57.159 56.287 -0.083 0.000 0.948 73 K CB -0.025 32.447 32.500 -0.048 0.000 0.728 73 K HN 0.133 nan 8.250 nan 0.000 0.448 74 M N 0.708 120.211 119.600 -0.162 0.000 2.175 74 M HA -0.156 4.323 4.480 -0.002 0.000 0.264 74 M C 1.746 178.013 176.300 -0.056 0.000 1.063 74 M CA 1.622 56.778 55.300 -0.241 0.000 1.119 74 M CB -0.162 32.064 32.600 -0.623 0.000 1.377 74 M HN 0.115 nan 8.290 nan 0.000 0.415 75 E N 0.194 120.339 120.200 -0.092 0.000 2.150 75 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 75 E C 1.897 178.428 176.600 -0.115 0.000 0.985 75 E CA 0.906 57.263 56.400 -0.071 0.000 0.814 75 E CB -0.101 29.542 29.700 -0.095 0.000 0.752 75 E HN 0.294 nan 8.360 nan 0.000 0.466 76 L N 0.722 121.833 121.223 -0.188 0.000 2.072 76 L HA -0.095 4.244 4.340 -0.002 0.000 0.205 76 L C 2.210 178.989 176.870 -0.152 0.000 1.079 76 L CA 1.719 56.357 54.840 -0.337 0.000 0.752 76 L CB -0.523 41.310 42.059 -0.377 0.000 0.906 76 L HN 0.006 nan 8.230 nan 0.000 0.436 77 T N -0.320 114.215 114.554 -0.031 0.000 2.684 77 T HA -0.192 4.157 4.350 -0.002 0.000 0.267 77 T C 1.446 176.186 174.700 0.068 0.000 1.036 77 T CA 1.685 63.816 62.100 0.053 0.000 1.148 77 T CB -0.358 68.614 68.868 0.174 0.000 0.863 77 T HN 0.375 nan 8.240 nan 0.000 0.436 78 D N 1.303 121.764 120.400 0.100 0.000 2.092 78 D HA -0.045 4.594 4.640 -0.002 0.000 0.193 78 D C 2.376 178.713 176.300 0.062 0.000 0.994 78 D CA 1.450 55.496 54.000 0.077 0.000 0.828 78 D CB -0.595 40.262 40.800 0.094 0.000 0.963 78 D HN 0.421 nan 8.370 nan 0.000 0.450 79 A N 0.768 123.621 122.820 0.054 0.000 1.930 79 A HA 0.034 4.353 4.320 -0.002 0.000 0.217 79 A C 2.265 180.006 177.584 0.262 0.000 1.175 79 A CA 2.076 54.199 52.037 0.143 0.000 0.627 79 A CB -0.592 18.504 19.000 0.159 0.000 0.815 79 A HN 0.238 nan 8.150 nan 0.000 0.443 80 A N -0.181 122.819 122.820 0.301 0.000 1.897 80 A HA -0.059 4.260 4.320 -0.002 0.000 0.215 80 A C 2.400 180.049 177.584 0.109 0.000 1.181 80 A CA 2.298 54.523 52.037 0.312 0.000 0.620 80 A CB -1.300 17.877 19.000 0.296 0.000 0.821 80 A HN 0.716 nan 8.150 nan 0.000 0.443 81 T N -2.663 111.930 114.554 0.065 0.000 2.995 81 T HA -0.089 4.259 4.350 -0.002 0.000 0.269 81 T C 1.947 176.653 174.700 0.010 0.000 1.091 81 T CA 1.708 63.817 62.100 0.015 0.000 1.128 81 T CB -0.397 68.463 68.868 -0.013 0.000 0.891 81 T HN 0.438 nan 8.240 nan 0.000 0.492 82 S N 1.058 116.775 115.700 0.029 0.000 2.461 82 S HA 0.328 4.797 4.470 -0.002 0.000 0.228 82 S C 2.108 176.714 174.600 0.011 0.000 1.005 82 S CA 0.507 58.718 58.200 0.018 0.000 0.942 82 S CB -0.482 62.734 63.200 0.028 0.000 0.776 82 S HN 0.689 nan 8.310 nan 0.000 0.514 83 A N -0.012 122.818 122.820 0.016 0.000 2.303 83 A HA 0.807 5.126 4.320 -0.002 0.000 0.217 83 A C 0.721 178.275 177.584 -0.051 0.000 1.205 83 A CA 0.380 52.402 52.037 -0.025 0.000 0.875 83 A CB -0.005 18.968 19.000 -0.046 0.000 0.910 83 A HN 0.814 nan 8.150 nan 0.000 0.501 84 A N -1.379 121.420 122.820 -0.035 0.000 2.572 84 A HA 0.682 5.001 4.320 -0.002 0.000 0.295 84 A C 0.320 177.885 177.584 -0.032 0.000 1.072 84 A CA -0.555 51.454 52.037 -0.047 0.000 0.691 84 A CB 0.913 19.874 19.000 -0.066 0.000 1.291 84 A HN 0.067 nan 8.150 nan 0.000 0.404 85 R N -0.159 120.322 120.500 -0.033 0.000 2.100 85 R HA 0.114 4.452 4.340 -0.002 0.000 0.220 85 R C 0.176 176.462 176.300 -0.023 0.000 1.091 85 R CA 1.255 57.340 56.100 -0.025 0.000 0.986 85 R CB 0.084 30.370 30.300 -0.022 0.000 0.888 85 R HN 0.710 nan 8.270 nan 0.000 0.444 86 R N -0.187 120.297 120.500 -0.026 0.000 2.439 86 R HA 0.483 4.821 4.340 -0.002 0.000 0.310 86 R C -1.486 174.793 176.300 -0.035 0.000 0.955 86 R CA -0.618 55.467 56.100 -0.025 0.000 0.853 86 R CB 2.585 32.877 30.300 -0.014 0.000 1.171 86 R HN -0.133 nan 8.270 nan 0.000 0.449 87 V N 5.058 124.947 119.914 -0.042 0.000 2.760 87 V HA 0.486 4.605 4.120 -0.002 0.000 0.309 87 V C -0.464 175.577 176.094 -0.089 0.000 1.077 87 V CA -0.710 61.560 62.300 -0.050 0.000 0.910 87 V CB 2.517 34.322 31.823 -0.031 0.000 1.008 87 V HN 0.657 nan 8.190 nan 0.000 0.424 88 I N 4.410 124.903 120.570 -0.128 0.000 2.433 88 I HA 0.551 4.720 4.170 -0.002 0.000 0.292 88 I C -0.757 175.172 176.117 -0.313 0.000 1.001 88 I CA -0.895 60.272 61.300 -0.222 0.000 1.119 88 I CB 2.132 39.999 38.000 -0.222 0.000 1.289 88 I HN 0.247 nan 8.210 nan 0.000 0.438 89 V N 5.559 125.310 119.914 -0.272 0.000 2.459 89 V HA 0.278 4.397 4.120 -0.002 0.000 0.295 89 V C 0.038 175.945 176.094 -0.311 0.000 1.029 89 V CA -0.686 61.451 62.300 -0.272 0.000 0.874 89 V CB 1.770 33.523 31.823 -0.118 0.000 0.985 89 V HN 0.645 nan 8.190 nan 0.000 0.438 90 Q N 2.816 122.372 119.800 -0.407 0.000 2.296 90 Q HA 0.298 4.637 4.340 -0.002 0.000 0.257 90 Q C 0.251 176.230 176.000 -0.035 0.000 0.942 90 Q CA -0.056 55.605 55.803 -0.236 0.000 0.939 90 Q CB 1.804 30.365 28.738 -0.295 0.000 1.198 90 Q HN 0.831 nan 8.270 nan 0.000 0.429 91 V N 0.934 120.887 119.914 0.064 0.000 3.528 91 V HA 0.493 4.611 4.120 -0.002 0.000 0.294 91 V C 0.708 176.894 176.094 0.155 0.000 1.404 91 V CA 0.126 62.477 62.300 0.085 0.000 1.065 91 V CB 0.027 31.890 31.823 0.066 0.000 0.904 91 V HN 0.624 nan 8.190 nan 0.000 0.435 92 A N 1.008 123.956 122.820 0.214 0.000 2.531 92 A HA 0.573 4.892 4.320 -0.002 0.000 0.236 92 A C 0.356 178.099 177.584 0.264 0.000 1.062 92 A CA 1.199 53.409 52.037 0.288 0.000 0.760 92 A CB 0.111 19.287 19.000 0.294 0.000 0.995 92 A HN 1.168 nan 8.150 nan 0.000 0.501 93 S N 1.005 116.849 115.700 0.240 0.000 2.550 93 S HA 0.470 4.939 4.470 -0.002 0.000 0.270 93 S C 0.134 174.754 174.600 0.034 0.000 1.145 93 S CA -0.700 57.599 58.200 0.166 0.000 0.852 93 S CB 0.731 64.002 63.200 0.119 0.000 1.119 93 S HN 0.633 nan 8.310 nan 0.000 0.465 94 L N 2.244 123.437 121.223 -0.049 0.000 2.599 94 L HA 0.278 4.617 4.340 -0.002 0.000 0.230 94 L C 0.632 177.481 176.870 -0.035 0.000 1.141 94 L CA 0.184 54.957 54.840 -0.112 0.000 0.877 94 L CB -0.275 41.709 42.059 -0.124 0.000 1.009 94 L HN 0.516 nan 8.230 nan 0.000 0.447 95 N N 0.527 119.228 118.700 0.001 0.000 2.476 95 N HA 0.264 5.002 4.740 -0.002 0.000 0.257 95 N C 0.586 176.126 175.510 0.050 0.000 0.970 95 N CA 0.074 53.130 53.050 0.010 0.000 0.938 95 N CB 1.960 40.453 38.487 0.010 0.000 1.144 95 N HN 0.015 nan 8.380 nan 0.000 0.500 96 A N 3.283 126.143 122.820 0.066 0.000 1.969 96 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 96 A C 1.425 179.063 177.584 0.090 0.000 1.169 96 A CA 1.165 53.295 52.037 0.154 0.000 0.635 96 A CB -0.129 18.980 19.000 0.183 0.000 0.810 96 A HN 0.711 nan 8.150 nan 0.000 0.445 97 D N 0.046 120.474 120.400 0.047 0.000 2.178 97 D HA -0.145 4.493 4.640 -0.002 0.000 0.201 97 D C 1.790 178.106 176.300 0.027 0.000 0.980 97 D CA 1.345 55.361 54.000 0.026 0.000 0.842 97 D CB -0.292 40.516 40.800 0.014 0.000 0.948 97 D HN 0.646 nan 8.370 nan 0.000 0.472 98 E N 0.529 120.750 120.200 0.035 0.000 2.107 98 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 98 E C 2.113 178.740 176.600 0.045 0.000 0.982 98 E CA 0.696 57.114 56.400 0.030 0.000 0.809 98 E CB 0.044 29.762 29.700 0.029 0.000 0.756 98 E HN 0.173 nan 8.360 nan 0.000 0.459 99 A N 1.404 124.271 122.820 0.079 0.000 1.898 99 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 99 A C 2.166 179.767 177.584 0.028 0.000 1.181 99 A CA 0.920 53.010 52.037 0.088 0.000 0.620 99 A CB -0.535 18.579 19.000 0.189 0.000 0.819 99 A HN 0.112 nan 8.150 nan 0.000 0.442 100 I N -0.254 120.319 120.570 0.005 0.000 2.163 100 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 100 I C 3.026 179.152 176.117 0.014 0.000 1.085 100 I CA 1.167 62.460 61.300 -0.012 0.000 1.347 100 I CB -0.397 37.593 38.000 -0.016 0.000 1.044 100 I HN 0.381 nan 8.210 nan 0.000 0.408 101 A N 0.616 123.449 122.820 0.021 0.000 1.883 101 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 101 A C 2.248 179.865 177.584 0.054 0.000 1.186 101 A CA 1.697 53.753 52.037 0.031 0.000 0.624 101 A CB -0.921 18.086 19.000 0.012 0.000 0.822 101 A HN 0.393 nan 8.150 nan 0.000 0.444 102 L N -0.294 120.953 121.223 0.039 0.000 2.083 102 L HA -0.061 4.277 4.340 -0.002 0.000 0.209 102 L C 2.656 179.580 176.870 0.089 0.000 1.083 102 L CA 2.054 56.932 54.840 0.062 0.000 0.752 102 L CB -0.716 41.362 42.059 0.031 0.000 0.899 102 L HN 0.360 nan 8.230 nan 0.000 0.433 103 A N -0.670 122.182 122.820 0.054 0.000 1.902 103 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 103 A C 2.338 179.951 177.584 0.049 0.000 1.181 103 A CA 1.966 54.028 52.037 0.041 0.000 0.623 103 A CB -0.473 18.538 19.000 0.018 0.000 0.818 103 A HN 0.510 nan 8.150 nan 0.000 0.443 104 K N -2.010 118.427 120.400 0.061 0.000 2.097 104 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 104 K C 1.968 178.611 176.600 0.073 0.000 1.050 104 K CA 1.548 57.868 56.287 0.055 0.000 0.938 104 K CB -0.311 32.222 32.500 0.055 0.000 0.718 104 K HN 0.613 nan 8.250 nan 0.000 0.442 105 Y N 1.352 121.645 120.300 -0.011 0.000 2.200 105 Y HA -0.176 4.373 4.550 -0.002 0.000 0.290 105 Y C 2.196 178.085 175.900 -0.018 0.000 1.137 105 Y CA 1.272 59.364 58.100 -0.014 0.000 1.163 105 Y CB -0.205 38.246 38.460 -0.015 0.000 0.988 105 Y HN 0.024 nan 8.280 nan 0.000 0.518 106 A N 0.049 122.923 122.820 0.090 0.000 1.898 106 A HA -0.214 4.104 4.320 -0.002 0.000 0.216 106 A C 2.216 179.761 177.584 -0.066 0.000 1.181 106 A CA 1.772 53.809 52.037 -0.002 0.000 0.620 106 A CB -0.871 18.142 19.000 0.022 0.000 0.819 106 A HN 0.629 nan 8.150 nan 0.000 0.442 107 E N 0.444 120.620 120.200 -0.040 0.000 2.051 107 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 107 E C 2.222 178.773 176.600 -0.081 0.000 0.991 107 E CA 1.792 58.166 56.400 -0.044 0.000 0.799 107 E CB -0.187 29.503 29.700 -0.017 0.000 0.748 107 E HN 0.706 nan 8.360 nan 0.000 0.449 108 S N 0.267 115.899 115.700 -0.114 0.000 2.400 108 S HA -0.130 4.339 4.470 -0.002 0.000 0.232 108 S C 1.757 176.234 174.600 -0.205 0.000 1.025 108 S CA 0.745 58.854 58.200 -0.152 0.000 0.993 108 S CB -0.252 62.846 63.200 -0.171 0.000 0.808 108 S HN 0.181 nan 8.310 nan 0.000 0.478 109 R N 1.124 121.459 120.500 -0.274 0.000 2.319 109 R HA 0.245 4.584 4.340 -0.002 0.000 0.204 109 R C 1.619 177.844 176.300 -0.125 0.000 0.954 109 R CA 0.571 56.531 56.100 -0.234 0.000 1.066 109 R CB -0.982 29.145 30.300 -0.289 0.000 0.991 109 R HN 0.723 nan 8.270 nan 0.000 0.486 110 G N 0.349 109.091 108.800 -0.096 0.000 2.141 110 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.242 110 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.242 110 G C 0.353 175.224 174.900 -0.049 0.000 0.982 110 G CA 0.128 45.191 45.100 -0.061 0.000 0.662 110 G HN 0.565 nan 8.290 nan 0.000 0.527 111 A N 0.436 123.223 122.820 -0.055 0.000 2.531 111 A HA 0.499 4.818 4.320 -0.002 0.000 0.236 111 A C 1.360 178.919 177.584 -0.042 0.000 1.062 111 A CA 1.240 53.245 52.037 -0.053 0.000 0.760 111 A CB 0.171 19.135 19.000 -0.060 0.000 0.995 111 A HN 1.209 nan 8.150 nan 0.000 0.501 112 E N 1.508 121.681 120.200 -0.045 0.000 2.358 112 E HA 0.366 4.715 4.350 -0.002 0.000 0.195 112 E C 0.431 177.016 176.600 -0.025 0.000 1.010 112 E CA 0.752 57.138 56.400 -0.023 0.000 0.856 112 E CB -0.014 29.681 29.700 -0.009 0.000 0.795 112 E HN 0.967 nan 8.360 nan 0.000 0.504 113 A N 0.296 123.065 122.820 -0.084 0.000 2.586 113 A HA 0.507 4.826 4.320 -0.002 0.000 0.291 113 A C -1.088 176.418 177.584 -0.131 0.000 1.062 113 A CA -0.450 51.529 52.037 -0.097 0.000 0.666 113 A CB 1.440 20.292 19.000 -0.247 0.000 1.281 113 A HN 0.406 nan 8.150 nan 0.000 0.421 114 V N -1.645 118.239 119.914 -0.051 0.000 2.715 114 V HA 0.988 5.107 4.120 -0.002 0.000 0.310 114 V C 0.193 176.316 176.094 0.048 0.000 1.054 114 V CA -0.154 62.126 62.300 -0.033 0.000 0.928 114 V CB 1.026 32.862 31.823 0.023 0.000 1.007 114 V HN 2.256 nan 8.190 nan 0.000 0.437 115 A N 2.622 125.477 122.820 0.058 0.000 2.354 115 A HA 0.954 5.273 4.320 -0.002 0.000 0.321 115 A C -0.207 177.578 177.584 0.336 0.000 1.125 115 A CA -0.407 51.807 52.037 0.295 0.000 0.799 115 A CB 1.949 21.195 19.000 0.409 0.000 1.293 115 A HN 1.587 nan 8.150 nan 0.000 0.452 116 S N 0.339 116.339 115.700 0.500 0.000 2.546 116 S HA 0.569 5.038 4.470 -0.002 0.000 0.272 116 S C -0.857 174.084 174.600 0.569 0.000 1.140 116 S CA -0.576 57.905 58.200 0.469 0.000 0.920 116 S CB 0.555 63.966 63.200 0.352 0.000 1.083 116 S HN 0.680 nan 8.310 nan 0.000 0.476 117 L N 4.341 125.800 121.223 0.393 0.000 2.467 117 L HA 0.321 4.660 4.340 -0.002 0.000 0.270 117 L C -1.945 175.132 176.870 0.345 0.000 1.205 117 L CA -1.541 53.432 54.840 0.222 0.000 0.828 117 L CB 0.327 42.373 42.059 -0.022 0.000 1.101 117 L HN 0.504 nan 8.230 nan 0.000 0.479 118 P HA 0.119 nan 4.420 nan 0.000 0.273 118 P C -2.527 174.810 177.300 0.062 0.000 1.250 118 P CA -1.185 62.121 63.100 0.343 0.000 0.793 118 P CB -0.198 31.749 31.700 0.412 0.000 1.011 119 P HA -0.035 nan 4.420 nan 0.000 0.261 119 P C -0.880 176.441 177.300 0.035 0.000 1.173 119 P CA 0.869 63.830 63.100 -0.232 0.000 0.760 119 P CB -0.290 31.243 31.700 -0.279 0.000 0.783 120 Y N 1.630 121.928 120.300 -0.003 0.000 2.730 120 Y HA 0.495 5.044 4.550 -0.002 0.000 0.325 120 Y C 1.384 177.324 175.900 0.066 0.000 1.132 120 Y CA -1.267 56.841 58.100 0.013 0.000 1.206 120 Y CB -0.019 38.427 38.460 -0.023 0.000 1.390 120 Y HN 0.431 nan 8.280 nan 0.000 0.555 121 Y N -0.641 119.656 120.300 -0.005 0.000 2.728 121 Y HA -0.397 4.151 4.550 -0.002 0.000 0.481 121 Y C -0.328 175.409 175.900 -0.272 0.000 1.108 121 Y CA 1.227 59.181 58.100 -0.243 0.000 2.921 121 Y CB -1.702 36.446 38.460 -0.520 0.000 1.016 121 Y HN 0.572 nan 8.280 nan 0.000 0.580 122 F N 5.144 125.031 119.950 -0.104 0.000 2.519 122 F HA 0.310 4.836 4.527 -0.002 0.000 0.375 122 F C -1.706 173.999 175.800 -0.159 0.000 1.084 122 F CA -1.493 56.431 58.000 -0.127 0.000 1.147 122 F CB -0.166 38.828 39.000 -0.011 0.000 1.088 122 F HN -0.087 nan 8.300 nan 0.000 0.555 123 P HA 0.197 nan 4.420 nan 0.000 0.274 123 P C -0.549 176.760 177.300 0.015 0.000 1.231 123 P CA -0.493 62.576 63.100 -0.051 0.000 0.790 123 P CB 0.499 32.141 31.700 -0.097 0.000 0.951 124 R N -0.188 120.318 120.500 0.010 0.000 3.264 124 R HA -0.166 4.173 4.340 -0.002 0.000 0.251 124 R C -0.302 176.013 176.300 0.025 0.000 0.971 124 R CA 0.037 56.148 56.100 0.017 0.000 0.658 124 R CB -2.313 27.991 30.300 0.008 0.000 1.095 124 R HN 0.439 nan 8.270 nan 0.000 0.443 125 L N 0.334 121.578 121.223 0.034 0.000 2.453 125 L HA 0.214 4.553 4.340 -0.002 0.000 0.261 125 L C 1.429 178.314 176.870 0.024 0.000 1.179 125 L CA -0.176 54.676 54.840 0.020 0.000 0.813 125 L CB 0.870 42.941 42.059 0.019 0.000 1.110 125 L HN 0.332 nan 8.230 nan 0.000 0.466 126 S N -0.181 115.531 115.700 0.019 0.000 2.617 126 S HA 0.130 4.599 4.470 -0.002 0.000 0.269 126 S C 0.815 175.442 174.600 0.046 0.000 1.292 126 S CA -0.764 57.452 58.200 0.027 0.000 1.010 126 S CB 1.218 64.429 63.200 0.019 0.000 0.944 126 S HN 0.618 nan 8.310 nan 0.000 0.536 127 E N 1.409 121.638 120.200 0.048 0.000 2.118 127 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 127 E C 2.047 178.692 176.600 0.075 0.000 0.992 127 E CA 1.087 57.525 56.400 0.064 0.000 0.804 127 E CB -0.296 29.433 29.700 0.049 0.000 0.741 127 E HN 0.767 nan 8.360 nan 0.000 0.458 128 R N 1.051 121.585 120.500 0.057 0.000 2.091 128 R HA -0.193 4.146 4.340 -0.002 0.000 0.238 128 R C 2.292 178.635 176.300 0.073 0.000 1.136 128 R CA 1.665 57.800 56.100 0.059 0.000 0.959 128 R CB -0.012 30.312 30.300 0.039 0.000 0.856 128 R HN 0.236 nan 8.270 nan 0.000 0.437 129 Q N -0.016 119.821 119.800 0.061 0.000 2.050 129 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 129 Q C 2.212 178.282 176.000 0.116 0.000 0.980 129 Q CA 1.762 57.602 55.803 0.063 0.000 0.840 129 Q CB -0.109 28.641 28.738 0.020 0.000 0.898 129 Q HN 0.384 nan 8.270 nan 0.000 0.424 130 I N 0.643 121.296 120.570 0.138 0.000 2.226 130 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 130 I C 2.376 178.714 176.117 0.368 0.000 1.100 130 I CA 1.124 62.570 61.300 0.243 0.000 1.374 130 I CB -0.353 37.791 38.000 0.240 0.000 1.057 130 I HN 0.173 nan 8.210 nan 0.000 0.413 131 A N 0.535 123.508 122.820 0.255 0.000 1.873 131 A HA -0.259 4.059 4.320 -0.002 0.000 0.215 131 A C 2.366 180.084 177.584 0.222 0.000 1.186 131 A CA 1.954 54.135 52.037 0.240 0.000 0.616 131 A CB -0.579 18.506 19.000 0.140 0.000 0.823 131 A HN 0.346 nan 8.150 nan 0.000 0.442 132 K N -1.597 118.900 120.400 0.162 0.000 2.044 132 K HA -0.262 4.057 4.320 -0.002 0.000 0.210 132 K C 1.922 178.599 176.600 0.128 0.000 1.049 132 K CA 2.067 58.427 56.287 0.121 0.000 0.927 132 K CB -0.499 32.054 32.500 0.088 0.000 0.713 132 K HN 0.486 nan 8.250 nan 0.000 0.443 133 Y N 0.357 120.674 120.300 0.028 0.000 2.069 133 Y HA -0.289 4.260 4.550 -0.002 0.000 0.278 133 Y C 1.750 177.593 175.900 -0.096 0.000 1.175 133 Y CA 2.152 60.204 58.100 -0.080 0.000 1.134 133 Y CB -0.578 37.766 38.460 -0.194 0.000 0.965 133 Y HN 0.079 nan 8.280 nan 0.000 0.498 134 F N -0.084 119.876 119.950 0.017 0.000 2.206 134 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 134 F C 2.438 178.198 175.800 -0.066 0.000 1.090 134 F CA 1.605 59.568 58.000 -0.061 0.000 1.323 134 F CB -0.397 38.661 39.000 0.097 0.000 1.028 134 F HN -0.072 nan 8.300 nan 0.000 0.492 135 R N -0.118 120.476 120.500 0.156 0.000 2.090 135 R HA -0.106 4.233 4.340 -0.002 0.000 0.228 135 R C 1.659 177.972 176.300 0.023 0.000 1.110 135 R CA 1.317 57.471 56.100 0.091 0.000 0.973 135 R CB -0.409 29.944 30.300 0.089 0.000 0.869 135 R HN 0.139 nan 8.270 nan 0.000 0.440 136 D N 0.828 121.213 120.400 -0.024 0.000 2.144 136 D HA -0.124 4.515 4.640 -0.002 0.000 0.199 136 D C 1.877 178.125 176.300 -0.087 0.000 0.984 136 D CA 0.973 54.941 54.000 -0.053 0.000 0.834 136 D CB -0.056 40.705 40.800 -0.066 0.000 0.955 136 D HN 0.143 nan 8.370 nan 0.000 0.465 137 L N -0.001 121.121 121.223 -0.168 0.000 2.017 137 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 137 L C 2.564 179.421 176.870 -0.021 0.000 1.073 137 L CA 0.857 55.616 54.840 -0.135 0.000 0.745 137 L CB -0.347 41.590 42.059 -0.204 0.000 0.894 137 L HN 0.162 nan 8.230 nan 0.000 0.432 138 c N -0.914 117.701 118.600 0.025 0.000 2.429 138 c HA -0.152 4.417 4.570 -0.002 0.000 0.277 138 c C 3.067 177.179 174.090 0.036 0.000 1.262 138 c CA 1.120 57.483 56.329 0.056 0.000 1.733 138 c CB -0.708 41.848 42.510 0.076 0.000 2.010 138 c HN 0.490 nan 8.230 nan 0.000 0.483 139 S N 0.628 116.341 115.700 0.022 0.000 2.442 139 S HA -0.061 4.408 4.470 -0.002 0.000 0.236 139 S C 1.932 176.539 174.600 0.012 0.000 1.007 139 S CA 1.131 59.341 58.200 0.017 0.000 0.965 139 S CB -0.242 62.965 63.200 0.012 0.000 0.773 139 S HN 0.742 nan 8.310 nan 0.000 0.504 140 A N 0.728 123.551 122.820 0.005 0.000 2.081 140 A HA 0.385 4.704 4.320 -0.002 0.000 0.214 140 A C 0.951 178.543 177.584 0.012 0.000 1.158 140 A CA 0.518 52.557 52.037 0.003 0.000 0.724 140 A CB -0.051 18.943 19.000 -0.010 0.000 0.826 140 A HN 0.433 nan 8.150 nan 0.000 0.463 141 V N -4.993 114.932 119.914 0.019 0.000 3.181 141 V HA 0.679 4.798 4.120 -0.002 0.000 0.308 141 V C 0.337 176.449 176.094 0.030 0.000 1.214 141 V CA 0.042 62.356 62.300 0.023 0.000 1.053 141 V CB 1.490 33.329 31.823 0.027 0.000 1.069 141 V HN -0.038 nan 8.190 nan 0.000 0.441 142 S N 1.142 116.859 115.700 0.028 0.000 2.502 142 S HA 0.374 4.843 4.470 -0.002 0.000 0.215 142 S C 0.777 175.403 174.600 0.043 0.000 1.009 142 S CA 0.389 58.608 58.200 0.032 0.000 0.908 142 S CB -0.297 62.916 63.200 0.023 0.000 0.801 142 S HN 0.824 nan 8.310 nan 0.000 0.505 143 I N 0.824 121.420 120.570 0.044 0.000 2.882 143 I HA 0.353 4.522 4.170 -0.002 0.000 0.286 143 I C -2.735 173.438 176.117 0.094 0.000 1.139 143 I CA -2.466 58.869 61.300 0.057 0.000 1.379 143 I CB -0.328 37.695 38.000 0.038 0.000 1.410 143 I HN -0.175 nan 8.210 nan 0.000 0.594 144 P HA 0.042 nan 4.420 nan 0.000 0.265 144 P C -0.605 176.855 177.300 0.267 0.000 1.187 144 P CA -0.058 63.172 63.100 0.218 0.000 0.766 144 P CB 0.535 32.437 31.700 0.337 0.000 0.820 145 V N 4.440 124.523 119.914 0.281 0.000 2.398 145 V HA 0.306 4.425 4.120 -0.002 0.000 0.286 145 V C 0.024 176.403 176.094 0.474 0.000 1.026 145 V CA -0.306 62.188 62.300 0.324 0.000 0.868 145 V CB 0.326 32.290 31.823 0.235 0.000 0.982 145 V HN 0.310 nan 8.190 nan 0.000 0.443 146 F N 4.328 124.385 119.950 0.178 0.000 2.399 146 F HA 0.548 5.074 4.527 -0.002 0.000 0.334 146 F C 0.072 176.019 175.800 0.246 0.000 1.097 146 F CA -1.345 56.766 58.000 0.186 0.000 1.076 146 F CB 1.559 40.699 39.000 0.233 0.000 1.162 146 F HN 0.311 nan 8.300 nan 0.000 0.495 147 L N 4.917 126.299 121.223 0.264 0.000 2.319 147 L HA 0.261 4.600 4.340 -0.002 0.000 0.280 147 L C -1.326 175.763 176.870 0.365 0.000 1.099 147 L CA -0.343 54.639 54.840 0.236 0.000 0.828 147 L CB 0.145 42.155 42.059 -0.082 0.000 1.150 147 L HN 0.463 nan 8.230 nan 0.000 0.442 148 Y N 5.329 125.830 120.300 0.334 0.000 2.478 148 Y HA 0.436 4.985 4.550 -0.002 0.000 0.329 148 Y C -0.703 175.356 175.900 0.265 0.000 0.967 148 Y CA -1.580 56.698 58.100 0.297 0.000 1.255 148 Y CB 0.458 39.169 38.460 0.419 0.000 1.103 148 Y HN 0.845 nan 8.280 nan 0.000 0.497 149 N N 4.912 123.844 118.700 0.386 0.000 2.438 149 N HA 0.245 4.984 4.740 -0.002 0.000 0.282 149 N C -1.982 173.688 175.510 0.265 0.000 1.037 149 N CA -0.099 53.104 53.050 0.256 0.000 0.942 149 N CB 0.435 39.075 38.487 0.254 0.000 1.136 149 N HN 0.480 nan 8.380 nan 0.000 0.481 150 Y N 6.056 126.351 120.300 -0.007 0.000 2.542 150 Y HA 0.385 4.934 4.550 -0.002 0.000 0.316 150 Y C -2.417 173.465 175.900 -0.031 0.000 1.107 150 Y CA -2.261 55.820 58.100 -0.031 0.000 1.233 150 Y CB 0.889 39.246 38.460 -0.173 0.000 1.111 150 Y HN 0.567 nan 8.280 nan 0.000 0.613 151 P HA -0.126 nan 4.420 nan 0.000 0.218 151 P C 1.479 178.763 177.300 -0.027 0.000 1.148 151 P CA 2.391 65.527 63.100 0.060 0.000 0.822 151 P CB 0.297 32.015 31.700 0.030 0.000 0.784 152 A N -0.253 122.565 122.820 -0.003 0.000 1.972 152 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 152 A C 2.251 179.651 177.584 -0.307 0.000 1.169 152 A CA 2.034 54.011 52.037 -0.100 0.000 0.635 152 A CB -1.362 17.665 19.000 0.044 0.000 0.810 152 A HN 0.230 nan 8.150 nan 0.000 0.446 153 A N -1.257 121.142 122.820 -0.702 0.000 1.956 153 A HA 0.283 4.602 4.320 -0.002 0.000 0.212 153 A C 2.033 179.408 177.584 -0.348 0.000 1.188 153 A CA 1.192 52.831 52.037 -0.664 0.000 0.675 153 A CB -0.305 17.980 19.000 -1.191 0.000 0.845 153 A HN 0.299 nan 8.150 nan 0.000 0.455 154 V N -0.902 118.848 119.914 -0.274 0.000 2.725 154 V HA 0.203 4.322 4.120 -0.002 0.000 0.247 154 V C 2.027 178.107 176.094 -0.023 0.000 1.058 154 V CA 1.352 63.605 62.300 -0.078 0.000 1.080 154 V CB -0.558 31.253 31.823 -0.020 0.000 0.713 154 V HN 1.018 nan 8.190 nan 0.000 0.465 155 G N 1.447 110.212 108.800 -0.058 0.000 2.179 155 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 155 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 155 G C 0.290 175.185 174.900 -0.009 0.000 0.977 155 G CA 0.458 45.532 45.100 -0.044 0.000 0.641 155 G HN 0.747 nan 8.290 nan 0.000 0.533 156 R N -0.812 119.702 120.500 0.022 0.000 2.739 156 R HA 0.712 5.051 4.340 -0.002 0.000 0.271 156 R C -2.026 174.319 176.300 0.075 0.000 1.010 156 R CA -0.986 55.142 56.100 0.048 0.000 0.897 156 R CB 1.257 31.597 30.300 0.066 0.000 1.236 156 R HN 0.055 nan 8.270 nan 0.000 0.466 157 D N 0.878 121.329 120.400 0.085 0.000 2.278 157 D HA 0.340 4.979 4.640 -0.002 0.000 0.245 157 D C -1.114 175.275 176.300 0.148 0.000 1.052 157 D CA -0.682 53.394 54.000 0.126 0.000 0.834 157 D CB 2.184 43.050 40.800 0.110 0.000 1.194 157 D HN 0.355 nan 8.370 nan 0.000 0.481 158 V N 5.029 125.057 119.914 0.189 0.000 2.257 158 V HA 0.219 4.338 4.120 -0.002 0.000 0.269 158 V C 0.098 176.314 176.094 0.204 0.000 1.040 158 V CA -0.865 61.521 62.300 0.143 0.000 0.813 158 V CB 0.509 32.385 31.823 0.088 0.000 1.065 158 V HN 0.615 nan 8.190 nan 0.000 0.457 159 D N 4.305 124.759 120.400 0.091 0.000 2.414 159 D HA 0.300 4.939 4.640 -0.002 0.000 0.259 159 D C 1.430 177.503 176.300 -0.378 0.000 1.269 159 D CA 0.102 54.015 54.000 -0.145 0.000 1.028 159 D CB 1.133 41.818 40.800 -0.192 0.000 1.093 159 D HN 0.310 nan 8.370 nan 0.000 0.545 160 A N -0.091 122.152 122.820 -0.961 0.000 1.908 160 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 160 A C 2.299 179.467 177.584 -0.694 0.000 1.181 160 A CA 1.906 53.407 52.037 -0.893 0.000 0.627 160 A CB -0.713 17.728 19.000 -0.932 0.000 0.818 160 A HN 0.608 nan 8.150 nan 0.000 0.445 161 R N -0.805 119.149 120.500 -0.910 0.000 2.073 161 R HA -0.095 4.243 4.340 -0.002 0.000 0.234 161 R C 2.475 178.578 176.300 -0.329 0.000 1.134 161 R CA 1.302 56.930 56.100 -0.787 0.000 0.952 161 R CB -0.391 29.548 30.300 -0.602 0.000 0.850 161 R HN 0.502 nan 8.270 nan 0.000 0.433 162 A N 0.665 123.345 122.820 -0.233 0.000 1.902 162 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 162 A C 2.307 179.839 177.584 -0.088 0.000 1.181 162 A CA 1.779 53.749 52.037 -0.111 0.000 0.623 162 A CB -0.732 18.231 19.000 -0.061 0.000 0.818 162 A HN 0.492 nan 8.150 nan 0.000 0.443 163 A N -0.161 122.614 122.820 -0.075 0.000 1.908 163 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 163 A C 2.153 179.712 177.584 -0.041 0.000 1.181 163 A CA 2.105 54.114 52.037 -0.045 0.000 0.627 163 A CB -0.481 18.585 19.000 0.110 0.000 0.818 163 A HN 0.585 nan 8.150 nan 0.000 0.445 164 K N -0.217 120.160 120.400 -0.037 0.000 2.057 164 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 164 K C 2.006 178.606 176.600 -0.000 0.000 1.049 164 K CA 1.788 58.080 56.287 0.007 0.000 0.931 164 K CB -0.170 32.366 32.500 0.059 0.000 0.714 164 K HN 0.474 nan 8.250 nan 0.000 0.440 165 E N 0.963 121.150 120.200 -0.022 0.000 2.160 165 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 165 E C 1.889 178.492 176.600 0.005 0.000 0.991 165 E CA 1.208 57.604 56.400 -0.007 0.000 0.810 165 E CB -0.216 29.473 29.700 -0.019 0.000 0.742 165 E HN 0.388 nan 8.360 nan 0.000 0.466 166 L N -0.778 120.439 121.223 -0.009 0.000 2.079 166 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 166 L C 1.986 178.872 176.870 0.026 0.000 1.081 166 L CA 1.114 55.960 54.840 0.010 0.000 0.752 166 L CB -0.499 41.534 42.059 -0.042 0.000 0.896 166 L HN 0.549 nan 8.230 nan 0.000 0.433 167 G N -1.264 107.545 108.800 0.015 0.000 2.157 167 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.239 167 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.239 167 G C 0.571 175.488 174.900 0.027 0.000 0.982 167 G CA 0.151 45.265 45.100 0.023 0.000 0.650 167 G HN 0.542 nan 8.290 nan 0.000 0.527 168 c N -1.628 116.988 118.600 0.028 0.000 4.150 168 c HA 0.633 5.202 4.570 -0.002 0.000 0.330 168 c C 0.496 174.609 174.090 0.039 0.000 1.905 168 c CA -1.157 55.196 56.329 0.040 0.000 1.724 168 c CB -0.628 41.917 42.510 0.058 0.000 3.096 168 c HN 0.292 nan 8.230 nan 0.000 0.601 169 I N 2.734 123.308 120.570 0.008 0.000 2.452 169 I HA 0.268 4.437 4.170 -0.002 0.000 0.287 169 I C 1.140 177.230 176.117 -0.045 0.000 1.079 169 I CA 0.685 61.975 61.300 -0.016 0.000 1.387 169 I CB 0.305 38.259 38.000 -0.076 0.000 1.404 169 I HN 0.394 nan 8.210 nan 0.000 0.522 170 R N 3.334 123.804 120.500 -0.050 0.000 2.472 170 R HA 0.405 4.744 4.340 -0.002 0.000 0.279 170 R C 0.444 176.522 176.300 -0.370 0.000 0.953 170 R CA -0.192 55.844 56.100 -0.107 0.000 1.088 170 R CB 0.927 31.234 30.300 0.012 0.000 1.197 170 R HN 0.839 nan 8.270 nan 0.000 0.536 171 G N -0.624 107.770 108.800 -0.676 0.000 2.632 171 G HA2 0.461 4.420 3.960 -0.002 0.000 0.292 171 G HA3 0.461 4.420 3.960 -0.002 0.000 0.292 171 G C -1.769 172.574 174.900 -0.930 0.000 1.465 171 G CA -0.390 43.855 45.100 -1.426 0.000 0.824 171 G HN -0.075 nan 8.290 nan 0.000 0.509 172 V N 0.730 120.246 119.914 -0.663 0.000 2.686 172 V HA 0.589 4.708 4.120 -0.002 0.000 0.306 172 V C -0.308 175.727 176.094 -0.098 0.000 1.065 172 V CA -0.971 61.110 62.300 -0.365 0.000 0.894 172 V CB 1.959 33.359 31.823 -0.706 0.000 1.004 172 V HN 0.856 nan 8.190 nan 0.000 0.424 173 K N 2.742 123.193 120.400 0.085 0.000 2.265 173 K HA 0.549 4.868 4.320 -0.002 0.000 0.267 173 K C -1.427 175.206 176.600 0.055 0.000 0.994 173 K CA -0.439 55.878 56.287 0.051 0.000 0.860 173 K CB 1.404 33.809 32.500 -0.159 0.000 1.099 173 K HN 0.736 nan 8.250 nan 0.000 0.448 174 D N 3.089 123.498 120.400 0.015 0.000 2.454 174 D HA 0.168 4.807 4.640 -0.002 0.000 0.247 174 D C -1.214 175.117 176.300 0.051 0.000 1.129 174 D CA -0.269 53.784 54.000 0.088 0.000 0.877 174 D CB 1.343 42.237 40.800 0.157 0.000 1.082 174 D HN 0.356 nan 8.370 nan 0.000 0.537 175 T N 4.465 119.032 114.554 0.022 0.000 2.794 175 T HA 0.377 4.726 4.350 -0.002 0.000 0.304 175 T C -0.323 174.325 174.700 -0.087 0.000 0.973 175 T CA -0.514 61.477 62.100 -0.181 0.000 0.972 175 T CB -0.097 68.387 68.868 -0.641 0.000 0.952 175 T HN 0.269 nan 8.240 nan 0.000 0.509 176 N N 1.655 120.331 118.700 -0.041 0.000 2.521 176 N HA 0.072 4.811 4.740 -0.002 0.000 0.269 176 N C 0.206 175.712 175.510 -0.007 0.000 1.079 176 N CA -0.439 52.608 53.050 -0.005 0.000 0.980 176 N CB 1.922 40.419 38.487 0.017 0.000 1.667 176 N HN 0.286 nan 8.380 nan 0.000 0.498 177 E N 0.151 120.347 120.200 -0.007 0.000 2.435 177 E HA -0.028 4.320 4.350 -0.002 0.000 0.195 177 E C 0.048 176.651 176.600 0.005 0.000 1.029 177 E CA 0.391 56.789 56.400 -0.003 0.000 0.865 177 E CB 0.219 29.921 29.700 0.003 0.000 0.833 177 E HN 0.391 nan 8.360 nan 0.000 0.510 178 S N 1.576 117.282 115.700 0.011 0.000 2.485 178 S HA 0.085 4.554 4.470 -0.002 0.000 0.312 178 S C 1.001 175.640 174.600 0.065 0.000 1.102 178 S CA -0.401 57.819 58.200 0.034 0.000 1.066 178 S CB 0.170 63.392 63.200 0.036 0.000 1.102 178 S HN 0.075 nan 8.310 nan 0.000 0.519 179 L N 6.039 127.282 121.223 0.032 0.000 2.127 179 L HA 0.051 4.390 4.340 -0.002 0.000 0.211 179 L C 2.397 179.293 176.870 0.043 0.000 1.089 179 L CA 2.328 57.182 54.840 0.024 0.000 0.757 179 L CB -0.904 41.142 42.059 -0.021 0.000 0.899 179 L HN 0.778 nan 8.230 nan 0.000 0.434 180 A N -1.818 121.028 122.820 0.043 0.000 1.969 180 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 180 A C 2.346 179.960 177.584 0.049 0.000 1.169 180 A CA 1.478 53.535 52.037 0.033 0.000 0.635 180 A CB -0.966 18.048 19.000 0.023 0.000 0.810 180 A HN 0.684 nan 8.150 nan 0.000 0.445 181 H N 0.010 119.073 119.070 -0.011 0.000 2.387 181 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 181 H C 1.833 177.159 175.328 -0.002 0.000 1.090 181 H CA 1.994 58.022 56.048 -0.033 0.000 1.332 181 H CB -0.019 29.747 29.762 0.007 0.000 1.386 181 H HN 0.425 nan 8.280 nan 0.000 0.516 182 T N 1.241 115.924 114.554 0.215 0.000 2.812 182 T HA -0.040 4.309 4.350 -0.002 0.000 0.264 182 T C 2.440 177.247 174.700 0.178 0.000 1.042 182 T CA 0.870 63.141 62.100 0.286 0.000 1.140 182 T CB -0.194 68.782 68.868 0.180 0.000 0.870 182 T HN 0.196 nan 8.240 nan 0.000 0.445 183 L N 1.037 122.298 121.223 0.062 0.000 2.131 183 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 183 L C 2.939 179.807 176.870 -0.004 0.000 1.092 183 L CA 0.950 55.803 54.840 0.023 0.000 0.759 183 L CB -0.619 41.438 42.059 -0.003 0.000 0.903 183 L HN 0.229 nan 8.230 nan 0.000 0.435 184 A N -0.665 122.108 122.820 -0.077 0.000 2.032 184 A HA -0.248 4.071 4.320 -0.002 0.000 0.221 184 A C 1.966 179.506 177.584 -0.074 0.000 1.165 184 A CA 1.528 53.505 52.037 -0.101 0.000 0.645 184 A CB -0.788 18.069 19.000 -0.238 0.000 0.807 184 A HN 0.432 nan 8.150 nan 0.000 0.453 185 Y N 0.021 120.301 120.300 -0.033 0.000 2.293 185 Y HA -0.109 4.439 4.550 -0.002 0.000 0.291 185 Y C 2.338 178.226 175.900 -0.019 0.000 1.137 185 Y CA 1.565 59.644 58.100 -0.035 0.000 1.202 185 Y CB -0.106 38.299 38.460 -0.091 0.000 0.990 185 Y HN 0.218 nan 8.280 nan 0.000 0.537 186 K N 0.088 120.549 120.400 0.102 0.000 2.283 186 K HA -0.163 4.156 4.320 -0.002 0.000 0.202 186 K C 2.189 178.787 176.600 -0.003 0.000 1.048 186 K CA 1.072 57.372 56.287 0.023 0.000 0.948 186 K CB -0.069 32.427 32.500 -0.007 0.000 0.742 186 K HN 0.312 nan 8.250 nan 0.000 0.458 187 R N -0.045 120.451 120.500 -0.006 0.000 2.080 187 R HA -0.078 4.261 4.340 -0.002 0.000 0.222 187 R C 1.538 177.732 176.300 -0.177 0.000 1.107 187 R CA 1.105 57.142 56.100 -0.105 0.000 0.980 187 R CB -0.121 30.094 30.300 -0.142 0.000 0.879 187 R HN 0.119 nan 8.270 nan 0.000 0.439 188 Y N 0.198 120.454 120.300 -0.074 0.000 2.475 188 Y HA 0.178 4.727 4.550 -0.002 0.000 0.289 188 Y C 0.542 176.420 175.900 -0.037 0.000 1.121 188 Y CA 0.449 58.511 58.100 -0.062 0.000 1.257 188 Y CB 0.608 39.015 38.460 -0.089 0.000 1.026 188 Y HN -0.024 nan 8.280 nan 0.000 0.555 189 L N 0.995 122.289 121.223 0.118 0.000 2.529 189 L HA 0.271 4.610 4.340 -0.002 0.000 0.246 189 L C -2.141 174.732 176.870 0.005 0.000 1.394 189 L CA -1.353 53.519 54.840 0.054 0.000 0.906 189 L CB 1.234 43.326 42.059 0.055 0.000 1.170 189 L HN -0.080 nan 8.230 nan 0.000 0.501 190 P HA -0.155 nan 4.420 nan 0.000 0.219 190 P C 1.129 178.408 177.300 -0.035 0.000 1.146 190 P CA 1.050 64.133 63.100 -0.029 0.000 0.808 190 P CB 0.276 31.955 31.700 -0.034 0.000 0.779 191 Q N -0.859 118.922 119.800 -0.032 0.000 2.432 191 Q HA 0.176 4.515 4.340 -0.002 0.000 0.205 191 Q C 0.939 176.900 176.000 -0.064 0.000 0.945 191 Q CA 0.121 55.902 55.803 -0.037 0.000 0.924 191 Q CB -0.749 27.975 28.738 -0.022 0.000 1.016 191 Q HN 0.146 nan 8.270 nan 0.000 0.503 192 A N 1.700 124.467 122.820 -0.089 0.000 2.440 192 A HA 0.229 4.548 4.320 -0.002 0.000 0.251 192 A C 0.036 177.484 177.584 -0.225 0.000 1.089 192 A CA -0.279 51.657 52.037 -0.168 0.000 0.779 192 A CB 0.224 19.121 19.000 -0.172 0.000 1.022 192 A HN 0.113 nan 8.150 nan 0.000 0.492 193 R N 1.341 121.656 120.500 -0.310 0.000 2.370 193 R HA 0.356 4.695 4.340 -0.002 0.000 0.309 193 R C -1.086 174.841 176.300 -0.622 0.000 1.059 193 R CA -0.018 55.846 56.100 -0.393 0.000 0.981 193 R CB 0.626 30.790 30.300 -0.226 0.000 0.972 193 R HN 0.461 nan 8.270 nan 0.000 0.437 194 V N 5.458 125.002 119.914 -0.616 0.000 2.444 194 V HA 0.328 4.447 4.120 -0.002 0.000 0.294 194 V C -1.035 174.691 176.094 -0.614 0.000 1.022 194 V CA -0.810 61.180 62.300 -0.517 0.000 0.850 194 V CB 1.207 32.890 31.823 -0.234 0.000 0.992 194 V HN 0.574 nan 8.190 nan 0.000 0.426 195 Y N 2.584 122.834 120.300 -0.083 0.000 2.429 195 Y HA 0.437 4.986 4.550 -0.002 0.000 0.342 195 Y C 0.475 176.311 175.900 -0.107 0.000 1.004 195 Y CA -0.982 57.068 58.100 -0.084 0.000 1.075 195 Y CB 1.386 39.794 38.460 -0.086 0.000 1.214 195 Y HN 0.580 nan 8.280 nan 0.000 0.455 196 N N 0.763 119.479 118.700 0.028 0.000 2.498 196 N HA 0.203 4.942 4.740 -0.002 0.000 0.287 196 N C 0.467 175.929 175.510 -0.080 0.000 1.097 196 N CA 0.095 53.129 53.050 -0.027 0.000 0.973 196 N CB 1.656 40.108 38.487 -0.058 0.000 1.153 196 N HN 1.019 nan 8.380 nan 0.000 0.472 197 G N 0.857 109.593 108.800 -0.107 0.000 3.337 197 G HA2 -0.002 3.956 3.960 -0.002 0.000 0.246 197 G HA3 -0.002 3.956 3.960 -0.002 0.000 0.246 197 G C 0.127 174.924 174.900 -0.172 0.000 1.131 197 G CA -0.158 44.833 45.100 -0.182 0.000 0.773 197 G HN 0.522 nan 8.290 nan 0.000 0.544 198 S N -0.326 115.296 115.700 -0.130 0.000 2.437 198 S HA 0.241 4.710 4.470 -0.002 0.000 0.305 198 S C 0.694 175.240 174.600 -0.090 0.000 1.109 198 S CA -0.572 57.560 58.200 -0.112 0.000 1.099 198 S CB 1.416 64.567 63.200 -0.082 0.000 1.004 198 S HN 0.152 nan 8.310 nan 0.000 0.475 199 D N 3.084 123.440 120.400 -0.073 0.000 2.221 199 D HA -0.117 4.522 4.640 -0.002 0.000 0.204 199 D C 1.702 178.000 176.300 -0.005 0.000 0.982 199 D CA 1.677 55.655 54.000 -0.038 0.000 0.857 199 D CB 0.019 40.818 40.800 -0.000 0.000 0.934 199 D HN 0.744 nan 8.370 nan 0.000 0.475 200 S N -0.320 115.380 115.700 -0.000 0.000 2.562 200 S HA 0.053 4.521 4.470 -0.002 0.000 0.221 200 S C 1.565 176.191 174.600 0.042 0.000 0.975 200 S CA -0.018 58.210 58.200 0.046 0.000 0.918 200 S CB 0.012 63.239 63.200 0.044 0.000 0.772 200 S HN 0.187 nan 8.310 nan 0.000 0.531 201 L N 1.110 122.323 121.223 -0.017 0.000 3.066 201 L HA 0.353 4.692 4.340 -0.002 0.000 0.265 201 L C 1.298 178.094 176.870 -0.124 0.000 1.232 201 L CA -0.141 54.662 54.840 -0.061 0.000 1.031 201 L CB 0.506 42.518 42.059 -0.078 0.000 1.379 201 L HN 0.121 nan 8.230 nan 0.000 0.563 202 V N 0.118 119.977 119.914 -0.091 0.000 2.270 202 V HA -0.297 3.822 4.120 -0.002 0.000 0.245 202 V C 2.238 178.217 176.094 -0.191 0.000 1.043 202 V CA 2.047 64.217 62.300 -0.216 0.000 1.014 202 V CB -0.454 31.310 31.823 -0.098 0.000 0.645 202 V HN 0.514 nan 8.190 nan 0.000 0.447 203 F N 2.156 122.046 119.950 -0.099 0.000 2.065 203 F HA -0.254 4.272 4.527 -0.002 0.000 0.298 203 F C 2.264 178.048 175.800 -0.027 0.000 1.112 203 F CA 1.764 59.760 58.000 -0.007 0.000 1.212 203 F CB -1.125 37.851 39.000 -0.039 0.000 0.975 203 F HN 0.088 nan 8.300 nan 0.000 0.476 204 A N -0.398 122.144 122.820 -0.462 0.000 1.972 204 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 204 A C 2.371 179.792 177.584 -0.273 0.000 1.169 204 A CA 1.861 53.587 52.037 -0.518 0.000 0.635 204 A CB -1.218 17.555 19.000 -0.379 0.000 0.810 204 A HN 0.489 nan 8.150 nan 0.000 0.446 205 S N -0.432 115.114 115.700 -0.256 0.000 2.356 205 S HA -0.105 4.364 4.470 -0.002 0.000 0.223 205 S C 1.594 176.116 174.600 -0.130 0.000 1.032 205 S CA 1.508 59.566 58.200 -0.237 0.000 1.005 205 S CB -0.514 62.466 63.200 -0.367 0.000 0.867 205 S HN 0.539 nan 8.310 nan 0.000 0.449 206 F N 1.949 121.897 119.950 -0.004 0.000 2.146 206 F HA 0.055 4.581 4.527 -0.002 0.000 0.298 206 F C 2.646 178.445 175.800 -0.001 0.000 1.096 206 F CA 0.199 58.211 58.000 0.019 0.000 1.275 206 F CB -1.373 37.664 39.000 0.061 0.000 1.008 206 F HN 0.176 nan 8.300 nan 0.000 0.480 207 A N 0.127 123.026 122.820 0.132 0.000 1.978 207 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 207 A C 2.064 179.646 177.584 -0.004 0.000 1.170 207 A CA 2.091 54.148 52.037 0.035 0.000 0.636 207 A CB -1.267 17.654 19.000 -0.131 0.000 0.810 207 A HN 0.304 nan 8.150 nan 0.000 0.448 208 V N -4.836 115.058 119.914 -0.033 0.000 3.596 208 V HA 0.302 4.421 4.120 -0.002 0.000 0.289 208 V C 0.616 176.711 176.094 0.001 0.000 1.336 208 V CA 0.203 62.487 62.300 -0.028 0.000 1.137 208 V CB -1.115 30.676 31.823 -0.053 0.000 0.966 208 V HN 0.498 nan 8.190 nan 0.000 0.428 209 R N 0.091 120.615 120.500 0.041 0.000 3.267 209 R HA -0.126 4.212 4.340 -0.002 0.000 0.254 209 R C -0.010 176.307 176.300 0.029 0.000 0.993 209 R CA 0.492 56.628 56.100 0.059 0.000 0.670 209 R CB -1.914 28.409 30.300 0.039 0.000 1.125 209 R HN 0.568 nan 8.270 nan 0.000 0.434 210 L N 0.168 121.402 121.223 0.017 0.000 2.468 210 L HA 0.010 4.348 4.340 -0.002 0.000 0.253 210 L C 1.810 178.680 176.870 -0.001 0.000 1.237 210 L CA 0.051 54.877 54.840 -0.024 0.000 0.823 210 L CB 0.243 42.273 42.059 -0.048 0.000 1.124 210 L HN 0.172 nan 8.230 nan 0.000 0.504 211 D N 0.203 120.543 120.400 -0.101 0.000 2.348 211 D HA 0.083 4.722 4.640 -0.002 0.000 0.216 211 D C 0.686 177.065 176.300 0.132 0.000 0.970 211 D CA 0.898 54.845 54.000 -0.089 0.000 0.889 211 D CB 0.586 41.188 40.800 -0.329 0.000 0.912 211 D HN 0.698 nan 8.370 nan 0.000 0.524 212 G N -0.497 108.437 108.800 0.224 0.000 2.344 212 G HA2 0.302 4.260 3.960 -0.002 0.000 0.282 212 G HA3 0.302 4.260 3.960 -0.002 0.000 0.282 212 G C -1.561 173.499 174.900 0.268 0.000 1.281 212 G CA -0.212 45.143 45.100 0.426 0.000 0.877 212 G HN 0.205 nan 8.290 nan 0.000 0.494 213 V N -2.573 117.398 119.914 0.094 0.000 2.876 213 V HA 0.875 4.993 4.120 -0.002 0.000 0.312 213 V C -0.590 175.405 176.094 -0.164 0.000 1.085 213 V CA -1.055 61.189 62.300 -0.093 0.000 0.945 213 V CB 1.772 33.429 31.823 -0.277 0.000 1.017 213 V HN 1.136 nan 8.190 nan 0.000 0.428 214 V N 3.533 123.309 119.914 -0.231 0.000 2.275 214 V HA 0.807 4.926 4.120 -0.002 0.000 0.272 214 V C 0.545 176.491 176.094 -0.247 0.000 1.028 214 V CA 0.225 62.322 62.300 -0.339 0.000 0.810 214 V CB 0.693 32.166 31.823 -0.582 0.000 1.043 214 V HN 1.330 nan 8.190 nan 0.000 0.453 215 A N 3.068 125.783 122.820 -0.176 0.000 2.318 215 A HA 0.624 4.943 4.320 -0.002 0.000 0.317 215 A C 1.187 178.714 177.584 -0.095 0.000 1.159 215 A CA 0.132 52.092 52.037 -0.129 0.000 0.799 215 A CB 1.504 20.434 19.000 -0.116 0.000 1.194 215 A HN 0.927 nan 8.150 nan 0.000 0.479 216 S N 1.726 117.414 115.700 -0.019 0.000 2.419 216 S HA -0.190 4.279 4.470 -0.002 0.000 0.235 216 S C 1.673 176.229 174.600 -0.073 0.000 1.019 216 S CA 1.910 60.153 58.200 0.072 0.000 0.982 216 S CB -0.671 62.714 63.200 0.308 0.000 0.789 216 S HN 1.468 nan 8.310 nan 0.000 0.490 217 S N 1.659 117.218 115.700 -0.235 0.000 2.515 217 S HA 0.305 4.774 4.470 -0.002 0.000 0.231 217 S C 1.840 176.031 174.600 -0.682 0.000 0.987 217 S CA 0.455 58.120 58.200 -0.891 0.000 0.936 217 S CB -0.638 62.212 63.200 -0.584 0.000 0.766 217 S HN 0.791 nan 8.310 nan 0.000 0.528 218 A N 2.547 125.182 122.820 -0.309 0.000 2.178 218 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 218 A C 2.111 179.612 177.584 -0.138 0.000 1.157 218 A CA 1.097 53.021 52.037 -0.189 0.000 0.689 218 A CB -0.612 18.318 19.000 -0.117 0.000 0.787 218 A HN 0.612 nan 8.150 nan 0.000 0.465 219 N N -1.084 117.547 118.700 -0.116 0.000 2.216 219 N HA -0.127 4.612 4.740 -0.002 0.000 0.183 219 N C 1.439 177.084 175.510 0.225 0.000 1.017 219 N CA 1.997 55.131 53.050 0.140 0.000 0.861 219 N CB -0.203 38.428 38.487 0.239 0.000 0.986 219 N HN 0.877 nan 8.380 nan 0.000 0.428 220 Y N -1.805 118.571 120.300 0.127 0.000 2.535 220 Y HA 0.476 5.025 4.550 -0.001 0.000 0.264 220 Y C 0.910 176.845 175.900 0.059 0.000 1.087 220 Y CA -0.216 57.964 58.100 0.133 0.000 1.285 220 Y CB 0.197 38.778 38.460 0.202 0.000 1.200 220 Y HN -0.218 nan 8.280 nan 0.000 0.514 221 L N 2.869 124.017 121.223 -0.126 0.000 2.861 221 L HA 0.367 4.706 4.340 -0.002 0.000 0.290 221 L C -1.937 174.860 176.870 -0.122 0.000 1.346 221 L CA -1.333 53.433 54.840 -0.123 0.000 0.779 221 L CB 1.362 43.306 42.059 -0.192 0.000 1.143 221 L HN -0.099 nan 8.230 nan 0.000 0.548 222 P HA -0.195 nan 4.420 nan 0.000 0.220 222 P C 1.123 178.398 177.300 -0.043 0.000 1.148 222 P CA 1.243 64.305 63.100 -0.065 0.000 0.803 222 P CB 0.259 31.930 31.700 -0.049 0.000 0.782 223 E N 0.102 120.280 120.200 -0.036 0.000 2.216 223 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 223 E C 1.927 178.505 176.600 -0.036 0.000 0.988 223 E CA 0.598 56.981 56.400 -0.029 0.000 0.834 223 E CB -1.134 28.556 29.700 -0.017 0.000 0.772 223 E HN 0.142 nan 8.360 nan 0.000 0.479 224 L N 1.494 122.686 121.223 -0.052 0.000 2.072 224 L HA -0.029 4.310 4.340 -0.002 0.000 0.205 224 L C 2.315 179.174 176.870 -0.017 0.000 1.079 224 L CA 1.398 56.208 54.840 -0.049 0.000 0.752 224 L CB -0.851 41.160 42.059 -0.080 0.000 0.906 224 L HN 0.100 nan 8.230 nan 0.000 0.436 225 L N -0.165 121.053 121.223 -0.007 0.000 2.046 225 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 225 L C 2.715 179.629 176.870 0.073 0.000 1.077 225 L CA 1.213 56.095 54.840 0.069 0.000 0.747 225 L CB -1.290 40.811 42.059 0.070 0.000 0.896 225 L HN 0.369 nan 8.230 nan 0.000 0.432 226 A N 0.719 123.541 122.820 0.004 0.000 1.933 226 A HA -0.093 4.225 4.320 -0.002 0.000 0.218 226 A C 2.437 179.984 177.584 -0.061 0.000 1.175 226 A CA 1.680 53.692 52.037 -0.043 0.000 0.628 226 A CB -1.150 17.822 19.000 -0.046 0.000 0.814 226 A HN 0.441 nan 8.150 nan 0.000 0.444 227 G N 0.194 108.971 108.800 -0.038 0.000 2.421 227 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.216 227 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.216 227 G C 1.524 176.397 174.900 -0.044 0.000 1.171 227 G CA 1.099 46.172 45.100 -0.046 0.000 0.775 227 G HN 0.479 nan 8.290 nan 0.000 0.543 228 I N 0.175 120.745 120.570 -0.001 0.000 2.163 228 I HA -0.213 3.956 4.170 -0.002 0.000 0.243 228 I C 2.839 178.975 176.117 0.032 0.000 1.085 228 I CA 1.481 62.809 61.300 0.047 0.000 1.347 228 I CB -0.302 37.797 38.000 0.165 0.000 1.044 228 I HN 0.114 nan 8.210 nan 0.000 0.408 229 R N 0.946 121.383 120.500 -0.103 0.000 2.091 229 R HA -0.209 4.130 4.340 -0.002 0.000 0.238 229 R C 1.869 177.990 176.300 -0.299 0.000 1.136 229 R CA 2.068 57.834 56.100 -0.558 0.000 0.959 229 R CB -0.193 29.542 30.300 -0.941 0.000 0.856 229 R HN 0.353 nan 8.270 nan 0.000 0.437 230 D N 0.091 120.383 120.400 -0.180 0.000 2.117 230 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 230 D C 1.709 177.958 176.300 -0.085 0.000 0.987 230 D CA 1.461 55.389 54.000 -0.121 0.000 0.829 230 D CB -0.248 40.499 40.800 -0.089 0.000 0.961 230 D HN 0.383 nan 8.370 nan 0.000 0.460 231 A N 0.713 123.490 122.820 -0.072 0.000 1.873 231 A HA -0.119 4.200 4.320 -0.002 0.000 0.215 231 A C 2.538 180.103 177.584 -0.032 0.000 1.186 231 A CA 1.191 53.193 52.037 -0.060 0.000 0.616 231 A CB -0.745 18.204 19.000 -0.085 0.000 0.823 231 A HN 0.137 nan 8.150 nan 0.000 0.442 232 V N -0.045 119.872 119.914 0.005 0.000 2.332 232 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 232 V C 2.960 179.064 176.094 0.016 0.000 1.055 232 V CA 1.966 64.306 62.300 0.066 0.000 1.038 232 V CB -1.246 30.682 31.823 0.174 0.000 0.651 232 V HN 0.597 nan 8.190 nan 0.000 0.450 233 A N -0.401 122.397 122.820 -0.037 0.000 2.119 233 A HA 0.179 4.497 4.320 -0.002 0.000 0.217 233 A C 2.120 179.687 177.584 -0.028 0.000 1.153 233 A CA 1.443 53.455 52.037 -0.041 0.000 0.692 233 A CB -0.382 18.571 19.000 -0.079 0.000 0.799 233 A HN 0.586 nan 8.150 nan 0.000 0.458 234 A N -1.819 120.984 122.820 -0.029 0.000 2.308 234 A HA 0.450 4.769 4.320 -0.002 0.000 0.217 234 A C 1.627 179.202 177.584 -0.014 0.000 1.216 234 A CA 0.971 52.993 52.037 -0.025 0.000 0.864 234 A CB -0.741 18.239 19.000 -0.033 0.000 0.902 234 A HN 1.746 nan 8.150 nan 0.000 0.499 235 G N -0.016 108.783 108.800 -0.003 0.000 2.153 235 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.252 235 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.252 235 G C 0.066 174.966 174.900 -0.001 0.000 0.994 235 G CA 0.427 45.531 45.100 0.007 0.000 0.698 235 G HN 0.522 nan 8.290 nan 0.000 0.521 236 D N 0.742 121.133 120.400 -0.016 0.000 2.943 236 D HA 0.321 4.959 4.640 -0.002 0.000 0.249 236 D C 1.956 178.217 176.300 -0.066 0.000 1.231 236 D CA -0.844 53.133 54.000 -0.038 0.000 0.979 236 D CB -0.391 40.380 40.800 -0.048 0.000 1.053 236 D HN 0.125 nan 8.370 nan 0.000 0.504 237 I N 0.954 121.502 120.570 -0.036 0.000 2.335 237 I HA -0.209 3.959 4.170 -0.002 0.000 0.251 237 I C 1.940 177.939 176.117 -0.197 0.000 1.129 237 I CA 1.023 62.292 61.300 -0.051 0.000 1.402 237 I CB -0.544 37.496 38.000 0.068 0.000 1.069 237 I HN 0.369 nan 8.210 nan 0.000 0.424 238 E N 0.331 120.448 120.200 -0.138 0.000 2.152 238 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 238 E C 2.210 178.679 176.600 -0.218 0.000 0.983 238 E CA 0.516 56.816 56.400 -0.165 0.000 0.818 238 E CB -0.267 29.384 29.700 -0.082 0.000 0.758 238 E HN 0.514 nan 8.360 nan 0.000 0.467 239 R N 1.135 121.524 120.500 -0.186 0.000 2.062 239 R HA -0.059 4.280 4.340 -0.002 0.000 0.229 239 R C 2.404 178.533 176.300 -0.284 0.000 1.128 239 R CA 1.254 57.244 56.100 -0.183 0.000 0.960 239 R CB -0.239 29.989 30.300 -0.121 0.000 0.855 239 R HN 0.126 nan 8.270 nan 0.000 0.432 240 A N 1.446 124.055 122.820 -0.351 0.000 1.884 240 A HA -0.292 4.027 4.320 -0.002 0.000 0.219 240 A C 2.233 179.322 177.584 -0.826 0.000 1.197 240 A CA 1.997 53.735 52.037 -0.499 0.000 0.637 240 A CB -0.771 17.916 19.000 -0.521 0.000 0.827 240 A HN 0.457 nan 8.150 nan 0.000 0.450 241 R N -0.086 119.723 120.500 -1.150 0.000 2.083 241 R HA -0.145 4.194 4.340 -0.002 0.000 0.237 241 R C 2.442 178.184 176.300 -0.931 0.000 1.137 241 R CA 2.105 57.458 56.100 -1.244 0.000 0.951 241 R CB -0.288 29.428 30.300 -0.973 0.000 0.851 241 R HN 0.688 nan 8.270 nan 0.000 0.434 242 S N 0.124 115.499 115.700 -0.541 0.000 2.428 242 S HA -0.043 4.425 4.470 -0.002 0.000 0.230 242 S C 2.018 176.534 174.600 -0.140 0.000 1.014 242 S CA 0.579 58.624 58.200 -0.258 0.000 0.957 242 S CB -0.240 62.898 63.200 -0.105 0.000 0.784 242 S HN 0.278 nan 8.310 nan 0.000 0.499 243 L N 0.922 122.033 121.223 -0.187 0.000 2.056 243 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 243 L C 3.054 179.888 176.870 -0.060 0.000 1.078 243 L CA 1.545 56.325 54.840 -0.099 0.000 0.749 243 L CB -0.542 41.455 42.059 -0.102 0.000 0.901 243 L HN 0.363 nan 8.230 nan 0.000 0.433 244 Q N -0.062 119.657 119.800 -0.136 0.000 2.124 244 Q HA -0.205 4.133 4.340 -0.002 0.000 0.202 244 Q C 1.979 178.075 176.000 0.161 0.000 0.977 244 Q CA 1.884 57.684 55.803 -0.006 0.000 0.850 244 Q CB -0.133 28.598 28.738 -0.013 0.000 0.901 244 Q HN 0.295 nan 8.270 nan 0.000 0.429 245 F N -0.367 119.587 119.950 0.007 0.000 2.206 245 F HA -0.103 4.423 4.527 -0.002 0.000 0.298 245 F C 1.950 177.764 175.800 0.022 0.000 1.090 245 F CA 0.380 58.393 58.000 0.022 0.000 1.323 245 F CB -0.990 38.016 39.000 0.009 0.000 1.028 245 F HN 0.191 nan 8.300 nan 0.000 0.492 246 L N 0.174 121.513 121.223 0.194 0.000 1.990 246 L HA -0.213 4.126 4.340 -0.002 0.000 0.213 246 L C 2.413 179.346 176.870 0.105 0.000 1.072 246 L CA 1.595 56.500 54.840 0.109 0.000 0.755 246 L CB -1.489 40.602 42.059 0.052 0.000 0.889 246 L HN 0.172 nan 8.230 nan 0.000 0.432 247 L N 0.207 121.490 121.223 0.100 0.000 2.012 247 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 247 L C 2.203 179.164 176.870 0.152 0.000 1.073 247 L CA 2.005 56.912 54.840 0.112 0.000 0.748 247 L CB -1.120 40.991 42.059 0.086 0.000 0.891 247 L HN 0.304 nan 8.230 nan 0.000 0.431 248 D N -0.166 120.333 120.400 0.164 0.000 2.158 248 D HA -0.215 4.423 4.640 -0.002 0.000 0.197 248 D C 2.038 178.414 176.300 0.127 0.000 0.995 248 D CA 1.688 55.777 54.000 0.149 0.000 0.846 248 D CB -0.113 40.785 40.800 0.163 0.000 0.941 248 D HN 0.608 nan 8.370 nan 0.000 0.456 249 E N 0.030 120.300 120.200 0.117 0.000 2.106 249 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 249 E C 2.290 178.965 176.600 0.124 0.000 0.984 249 E CA 0.346 56.803 56.400 0.095 0.000 0.806 249 E CB 0.015 29.758 29.700 0.071 0.000 0.750 249 E HN 0.301 nan 8.360 nan 0.000 0.458 250 I N 0.738 121.400 120.570 0.152 0.000 2.163 250 I HA -0.243 3.926 4.170 -0.002 0.000 0.240 250 I C 2.361 178.621 176.117 0.238 0.000 1.081 250 I CA 0.777 62.194 61.300 0.195 0.000 1.353 250 I CB -0.190 37.946 38.000 0.225 0.000 1.054 250 I HN -0.047 nan 8.210 nan 0.000 0.407 251 V N 0.664 120.737 119.914 0.264 0.000 2.332 251 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 251 V C 2.390 178.633 176.094 0.249 0.000 1.055 251 V CA 2.009 64.490 62.300 0.301 0.000 1.038 251 V CB -0.697 31.250 31.823 0.207 0.000 0.651 251 V HN 0.447 nan 8.190 nan 0.000 0.450 252 E N 0.156 120.469 120.200 0.188 0.000 2.058 252 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 252 E C 2.387 179.145 176.600 0.265 0.000 0.997 252 E CA 1.771 58.280 56.400 0.182 0.000 0.801 252 E CB -0.251 29.528 29.700 0.131 0.000 0.746 252 E HN 0.603 nan 8.360 nan 0.000 0.450 253 S N 0.885 116.751 115.700 0.276 0.000 2.368 253 S HA -0.187 4.282 4.470 -0.002 0.000 0.225 253 S C 2.147 177.045 174.600 0.496 0.000 1.030 253 S CA 1.035 59.485 58.200 0.417 0.000 0.999 253 S CB -0.237 63.095 63.200 0.220 0.000 0.844 253 S HN 0.389 nan 8.310 nan 0.000 0.459 254 A N 1.959 125.005 122.820 0.377 0.000 1.898 254 A HA -0.075 4.243 4.320 -0.002 0.000 0.216 254 A C 2.178 180.007 177.584 0.409 0.000 1.181 254 A CA 1.164 53.420 52.037 0.364 0.000 0.620 254 A CB -0.470 18.743 19.000 0.355 0.000 0.819 254 A HN 0.381 nan 8.150 nan 0.000 0.442 255 R N -1.623 119.124 120.500 0.412 0.000 2.105 255 R HA -0.193 4.146 4.340 -0.002 0.000 0.239 255 R C 2.194 178.621 176.300 0.211 0.000 1.135 255 R CA 1.673 57.949 56.100 0.292 0.000 0.967 255 R CB -0.536 29.870 30.300 0.177 0.000 0.861 255 R HN 0.804 nan 8.270 nan 0.000 0.442 256 H N 0.112 119.270 119.070 0.147 0.000 2.422 256 H HA -0.094 4.460 4.556 -0.002 0.000 0.298 256 H C 1.499 176.777 175.328 -0.083 0.000 1.098 256 H CA 1.585 57.647 56.048 0.024 0.000 1.315 256 H CB 0.107 29.889 29.762 0.034 0.000 1.382 256 H HN 0.120 nan 8.280 nan 0.000 0.523 257 I N -0.636 119.908 120.570 -0.043 0.000 4.018 257 I HA 0.250 4.419 4.170 -0.002 0.000 0.337 257 I C 0.291 176.381 176.117 -0.045 0.000 1.327 257 I CA 0.861 62.074 61.300 -0.146 0.000 1.100 257 I CB 0.775 38.769 38.000 -0.010 0.000 1.025 257 I HN 0.451 nan 8.210 nan 0.000 0.396 258 G N 0.030 108.853 108.800 0.038 0.000 2.607 258 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.613 258 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.613 258 G C -0.010 174.981 174.900 0.152 0.000 1.099 258 G CA -0.095 45.053 45.100 0.079 0.000 1.280 258 G HN 0.151 nan 8.290 nan 0.000 0.573 259 Y N 1.641 121.999 120.300 0.097 0.000 2.097 259 Y HA 0.007 4.556 4.550 -0.002 0.000 0.282 259 Y C 2.827 178.826 175.900 0.165 0.000 1.152 259 Y CA 3.293 61.474 58.100 0.136 0.000 1.136 259 Y CB -0.292 38.255 38.460 0.146 0.000 0.975 259 Y HN 0.888 nan 8.280 nan 0.000 0.498 260 A N 0.266 123.218 122.820 0.221 0.000 1.917 260 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 260 A C 2.388 180.073 177.584 0.168 0.000 1.182 260 A CA 2.493 54.642 52.037 0.187 0.000 0.633 260 A CB -1.523 17.606 19.000 0.216 0.000 0.819 260 A HN 0.625 nan 8.150 nan 0.000 0.448 261 A N -0.821 122.067 122.820 0.113 0.000 1.975 261 A HA 0.375 4.694 4.320 -0.002 0.000 0.215 261 A C 2.438 180.086 177.584 0.107 0.000 1.170 261 A CA 1.487 53.579 52.037 0.093 0.000 0.656 261 A CB -0.825 18.186 19.000 0.019 0.000 0.821 261 A HN 1.037 nan 8.150 nan 0.000 0.449 262 A N -0.174 122.655 122.820 0.015 0.000 1.933 262 A HA -0.030 4.289 4.320 -0.002 0.000 0.218 262 A C 2.150 179.664 177.584 -0.118 0.000 1.175 262 A CA 1.721 53.734 52.037 -0.040 0.000 0.628 262 A CB -0.979 17.994 19.000 -0.045 0.000 0.814 262 A HN 0.380 nan 8.150 nan 0.000 0.444 263 V N -1.191 118.585 119.914 -0.229 0.000 2.317 263 V HA -0.375 3.743 4.120 -0.002 0.000 0.251 263 V C 2.354 178.406 176.094 -0.070 0.000 1.065 263 V CA 2.368 64.544 62.300 -0.207 0.000 1.049 263 V CB -1.173 30.538 31.823 -0.188 0.000 0.651 263 V HN 0.725 nan 8.190 nan 0.000 0.450 264 Y N 0.195 120.450 120.300 -0.076 0.000 2.224 264 Y HA -0.232 4.317 4.550 -0.002 0.000 0.289 264 Y C 2.600 178.451 175.900 -0.082 0.000 1.146 264 Y CA 1.713 59.781 58.100 -0.053 0.000 1.182 264 Y CB -0.220 38.231 38.460 -0.016 0.000 0.983 264 Y HN 0.305 nan 8.280 nan 0.000 0.524 265 E N 0.646 120.888 120.200 0.071 0.000 2.152 265 E HA -0.117 4.231 4.350 -0.002 0.000 0.192 265 E C 1.788 178.313 176.600 -0.125 0.000 0.983 265 E CA 0.945 57.331 56.400 -0.024 0.000 0.818 265 E CB -0.397 29.287 29.700 -0.026 0.000 0.758 265 E HN 0.455 nan 8.360 nan 0.000 0.467 266 L N -0.281 120.836 121.223 -0.177 0.000 2.093 266 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 266 L C 2.356 179.186 176.870 -0.067 0.000 1.085 266 L CA 0.686 55.367 54.840 -0.265 0.000 0.755 266 L CB -0.459 41.243 42.059 -0.595 0.000 0.904 266 L HN 0.095 nan 8.230 nan 0.000 0.435 267 V N 0.229 120.138 119.914 -0.009 0.000 2.287 267 V HA -0.299 3.819 4.120 -0.002 0.000 0.248 267 V C 2.438 178.425 176.094 -0.178 0.000 1.053 267 V CA 1.993 64.283 62.300 -0.015 0.000 1.027 267 V CB -0.575 31.165 31.823 -0.137 0.000 0.646 267 V HN 0.495 nan 8.190 nan 0.000 0.447 268 E N -0.054 120.042 120.200 -0.174 0.000 2.051 268 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 268 E C 2.226 178.704 176.600 -0.205 0.000 0.991 268 E CA 1.634 57.917 56.400 -0.194 0.000 0.799 268 E CB -0.271 29.367 29.700 -0.103 0.000 0.748 268 E HN 0.553 nan 8.360 nan 0.000 0.449 269 I N 0.252 120.668 120.570 -0.257 0.000 2.208 269 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 269 I C 2.024 177.925 176.117 -0.360 0.000 1.097 269 I CA 1.304 62.375 61.300 -0.382 0.000 1.363 269 I CB -0.171 37.435 38.000 -0.656 0.000 1.051 269 I HN 0.023 nan 8.210 nan 0.000 0.413 270 F N -0.149 119.759 119.950 -0.070 0.000 2.446 270 F HA 0.007 4.533 4.527 -0.002 0.000 0.292 270 F C 2.398 178.166 175.800 -0.054 0.000 1.096 270 F CA 0.609 58.593 58.000 -0.027 0.000 1.438 270 F CB -0.262 38.770 39.000 0.054 0.000 1.107 270 F HN 0.011 nan 8.300 nan 0.000 0.546 271 Q N -0.413 119.386 119.800 -0.002 0.000 2.352 271 Q HA 0.282 4.621 4.340 -0.002 0.000 0.212 271 Q C 1.516 177.362 176.000 -0.256 0.000 0.888 271 Q CA 0.792 56.504 55.803 -0.153 0.000 0.934 271 Q CB 0.341 28.871 28.738 -0.346 0.000 1.093 271 Q HN 0.396 nan 8.270 nan 0.000 0.523 272 G N 1.766 110.417 108.800 -0.248 0.000 2.225 272 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.264 272 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.264 272 G C -0.345 174.554 174.900 -0.001 0.000 1.060 272 G CA 0.865 45.907 45.100 -0.096 0.000 0.833 272 G HN 0.355 nan 8.290 nan 0.000 0.498 273 Y N -3.246 117.079 120.300 0.042 0.000 2.705 273 Y HA 0.790 5.339 4.550 -0.002 0.000 0.332 273 Y C -0.138 175.782 175.900 0.033 0.000 1.221 273 Y CA -2.096 56.027 58.100 0.038 0.000 1.059 273 Y CB 0.620 39.108 38.460 0.047 0.000 1.298 273 Y HN 0.124 nan 8.280 nan 0.000 0.459 274 E N 0.199 120.584 120.200 0.308 0.000 2.354 274 E HA 0.534 4.883 4.350 -0.002 0.000 0.269 274 E C -0.306 176.452 176.600 0.263 0.000 1.036 274 E CA 0.077 56.600 56.400 0.204 0.000 0.876 274 E CB 1.407 31.194 29.700 0.144 0.000 1.009 274 E HN 0.785 nan 8.360 nan 0.000 0.416 275 A N 2.734 125.658 122.820 0.173 0.000 2.508 275 A HA 0.442 4.760 4.320 -0.002 0.000 0.250 275 A C 0.820 178.550 177.584 0.243 0.000 1.208 275 A CA 0.492 52.619 52.037 0.149 0.000 0.960 275 A CB 0.126 19.148 19.000 0.037 0.000 1.099 275 A HN 0.840 nan 8.150 nan 0.000 0.542 276 G N -0.131 108.801 108.800 0.219 0.000 2.598 276 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.244 276 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.244 276 G C -0.430 174.601 174.900 0.217 0.000 1.302 276 G CA 0.145 45.379 45.100 0.224 0.000 0.903 276 G HN 0.605 nan 8.290 nan 0.000 0.575 277 E N 0.630 120.898 120.200 0.113 0.000 2.416 277 E HA 0.595 4.944 4.350 -0.002 0.000 0.273 277 E C -2.456 173.895 176.600 -0.415 0.000 0.935 277 E CA -1.625 54.618 56.400 -0.262 0.000 0.784 277 E CB 3.123 32.761 29.700 -0.103 0.000 1.301 277 E HN 0.467 nan 8.360 nan 0.000 0.454 278 P HA 0.252 nan 4.420 nan 0.000 0.293 278 P C -1.073 176.087 177.300 -0.235 0.000 1.304 278 P CA -0.510 62.405 63.100 -0.309 0.000 0.767 278 P CB 1.053 32.523 31.700 -0.385 0.000 1.247 279 R N -1.009 119.288 120.500 -0.339 0.000 2.686 279 R HA 0.568 4.907 4.340 -0.002 0.000 0.283 279 R C -0.070 175.943 176.300 -0.478 0.000 0.978 279 R CA -0.729 55.063 56.100 -0.513 0.000 0.897 279 R CB 1.213 30.941 30.300 -0.952 0.000 1.192 279 R HN 0.629 nan 8.270 nan 0.000 0.457 280 G N 3.544 111.997 108.800 -0.579 0.000 2.272 280 G HA2 0.140 4.099 3.960 -0.002 0.000 0.247 280 G HA3 0.140 4.099 3.960 -0.002 0.000 0.247 280 G C -1.846 172.660 174.900 -0.657 0.000 1.272 280 G CA -0.864 43.597 45.100 -1.065 0.000 0.921 280 G HN 0.578 nan 8.290 nan 0.000 0.495 281 P HA 0.083 nan 4.420 nan 0.000 0.267 281 P C 0.477 177.400 177.300 -0.628 0.000 1.289 281 P CA -0.082 62.617 63.100 -0.668 0.000 0.866 281 P CB 0.755 32.327 31.700 -0.213 0.000 1.309 282 V N 1.784 121.413 119.914 -0.476 0.000 2.056 282 V HA 0.102 4.221 4.120 -0.002 0.000 0.267 282 V C 0.139 176.054 176.094 -0.299 0.000 1.535 282 V CA -0.684 61.463 62.300 -0.254 0.000 1.475 282 V CB -2.183 29.576 31.823 -0.106 0.000 1.441 282 V HN 0.009 nan 8.190 nan 0.000 0.500 283 Y N 2.652 122.908 120.300 -0.073 0.000 2.578 283 Y HA 0.180 4.730 4.550 -0.001 0.000 0.339 283 Y C -1.436 174.401 175.900 -0.105 0.000 1.231 283 Y CA -1.936 56.108 58.100 -0.093 0.000 1.461 283 Y CB -0.326 38.090 38.460 -0.074 0.000 1.323 283 Y HN 0.348 nan 8.280 nan 0.000 0.590 284 P HA -0.011 nan 4.420 nan 0.000 0.268 284 P C -0.395 176.906 177.300 0.002 0.000 1.208 284 P CA -0.121 62.945 63.100 -0.057 0.000 0.777 284 P CB 0.496 32.163 31.700 -0.056 0.000 0.875 285 L N 2.101 123.319 121.223 -0.009 0.000 2.483 285 L HA 0.058 4.396 4.340 -0.002 0.000 0.275 285 L C 1.167 178.040 176.870 0.005 0.000 1.220 285 L CA 0.004 54.850 54.840 0.010 0.000 0.833 285 L CB -0.098 41.974 42.059 0.022 0.000 1.102 285 L HN 0.515 nan 8.230 nan 0.000 0.490 286 D N 1.803 122.205 120.400 0.004 0.000 2.423 286 D HA 0.213 4.852 4.640 -0.002 0.000 0.255 286 D C -2.096 174.212 176.300 0.014 0.000 1.174 286 D CA -2.004 51.995 54.000 -0.000 0.000 1.008 286 D CB 0.178 40.970 40.800 -0.014 0.000 1.101 286 D HN 0.111 nan 8.370 nan 0.000 0.516 287 P HA -0.150 nan 4.420 nan 0.000 0.216 287 P C 0.787 178.110 177.300 0.038 0.000 1.153 287 P CA 1.588 64.699 63.100 0.019 0.000 0.858 287 P CB 0.157 31.863 31.700 0.011 0.000 0.789 288 E N -0.385 119.839 120.200 0.040 0.000 2.072 288 E HA -0.156 4.192 4.350 -0.002 0.000 0.191 288 E C 1.951 178.621 176.600 0.116 0.000 0.985 288 E CA 1.168 57.607 56.400 0.066 0.000 0.801 288 E CB -0.824 28.900 29.700 0.040 0.000 0.750 288 E HN 0.409 nan 8.360 nan 0.000 0.452 289 E N 0.646 120.897 120.200 0.085 0.000 2.072 289 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 289 E C 1.935 178.640 176.600 0.175 0.000 0.985 289 E CA 1.024 57.494 56.400 0.117 0.000 0.801 289 E CB -0.053 29.673 29.700 0.044 0.000 0.750 289 E HN 0.136 nan 8.360 nan 0.000 0.452 290 K N 0.609 121.070 120.400 0.102 0.000 2.057 290 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 290 K C 2.163 178.810 176.600 0.078 0.000 1.049 290 K CA 1.160 57.493 56.287 0.075 0.000 0.931 290 K CB -0.139 32.379 32.500 0.030 0.000 0.714 290 K HN 0.047 nan 8.250 nan 0.000 0.440 291 A N 0.561 123.432 122.820 0.084 0.000 1.902 291 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 291 A C 1.955 179.587 177.584 0.079 0.000 1.181 291 A CA 1.373 53.445 52.037 0.059 0.000 0.623 291 A CB -0.906 18.131 19.000 0.061 0.000 0.818 291 A HN 0.609 nan 8.150 nan 0.000 0.443 292 W N 0.245 121.546 121.300 0.000 0.000 2.355 292 W HA -0.154 4.504 4.660 -0.002 0.000 0.309 292 W C 1.766 178.292 176.519 0.012 0.000 1.206 292 W CA 1.820 59.174 57.345 0.015 0.000 1.284 292 W CB -0.318 29.167 29.460 0.042 0.000 1.145 292 W HN 0.291 nan 8.180 nan 0.000 0.502 293 L N 1.566 122.963 121.223 0.290 0.000 2.017 293 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 293 L C 2.554 179.337 176.870 -0.145 0.000 1.073 293 L CA 2.053 56.956 54.840 0.105 0.000 0.745 293 L CB -1.103 41.078 42.059 0.203 0.000 0.894 293 L HN -0.042 nan 8.230 nan 0.000 0.432 294 R N -0.507 119.924 120.500 -0.115 0.000 2.094 294 R HA -0.207 4.132 4.340 -0.002 0.000 0.239 294 R C 2.239 178.416 176.300 -0.205 0.000 1.137 294 R CA 1.645 57.647 56.100 -0.164 0.000 0.943 294 R CB -0.909 29.317 30.300 -0.123 0.000 0.850 294 R HN 0.550 nan 8.270 nan 0.000 0.433 295 A N 1.253 123.931 122.820 -0.237 0.000 1.883 295 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 295 A C 2.419 179.787 177.584 -0.360 0.000 1.186 295 A CA 1.869 53.743 52.037 -0.271 0.000 0.624 295 A CB -0.788 18.047 19.000 -0.275 0.000 0.822 295 A HN 0.452 nan 8.150 nan 0.000 0.444 296 A N -0.227 122.229 122.820 -0.607 0.000 1.917 296 A HA -0.074 4.244 4.320 -0.002 0.000 0.219 296 A C 2.335 179.751 177.584 -0.281 0.000 1.182 296 A CA 2.580 54.252 52.037 -0.609 0.000 0.633 296 A CB -1.168 17.202 19.000 -1.049 0.000 0.819 296 A HN 1.262 nan 8.150 nan 0.000 0.448 297 V N -3.370 116.424 119.914 -0.199 0.000 2.878 297 V HA 0.258 4.377 4.120 -0.002 0.000 0.250 297 V C 2.410 178.485 176.094 -0.032 0.000 1.075 297 V CA 1.291 63.560 62.300 -0.052 0.000 1.096 297 V CB -1.001 30.833 31.823 0.017 0.000 0.724 297 V HN 0.491 nan 8.190 nan 0.000 0.467 298 A N 0.977 123.742 122.820 -0.091 0.000 1.933 298 A HA -0.204 4.114 4.320 -0.002 0.000 0.218 298 A C 2.382 179.942 177.584 -0.039 0.000 1.175 298 A CA 2.264 54.268 52.037 -0.056 0.000 0.628 298 A CB -0.599 18.354 19.000 -0.079 0.000 0.814 298 A HN 0.650 nan 8.150 nan 0.000 0.444 299 K N 0.013 120.371 120.400 -0.071 0.000 2.217 299 K HA 0.110 4.429 4.320 -0.002 0.000 0.202 299 K C 0.911 177.493 176.600 -0.031 0.000 1.051 299 K CA 0.742 56.993 56.287 -0.060 0.000 0.952 299 K CB -0.296 32.145 32.500 -0.098 0.000 0.736 299 K HN 0.325 nan 8.250 nan 0.000 0.453 300 A N 3.478 126.285 122.820 -0.021 0.000 2.752 300 A HA 0.003 4.322 4.320 -0.002 0.000 0.292 300 A C -0.077 177.529 177.584 0.035 0.000 1.597 300 A CA 0.287 52.333 52.037 0.015 0.000 1.241 300 A CB -0.764 18.264 19.000 0.046 0.000 1.061 300 A HN 0.475 nan 8.150 nan 0.000 0.576 301 K N 0.000 120.414 120.400 0.023 0.000 2.780 301 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 301 K CA 0.000 56.303 56.287 0.027 0.000 0.838 301 K CB 0.000 32.522 32.500 0.036 0.000 1.064 301 K HN 0.000 nan 8.250 nan 0.000 0.543