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 3kzv_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVILVTGVS RGIGKSIVDV LFSLDKDTVV YGVARSEAPL KKLKEKYGDR DATA SEQUENCE FFYVVGDITE DSVLKQLVNA AVKGHGKIDS LVANAGVLEP VQNVNEIDVN DATA SEQUENCE AWKKLYDINF FSIVSLVGIA LPELKKTNGN VVFVSSDACN MYFSSWGAYG DATA SEQUENCE SSKAALNHFA MTLANEERQV KAIAVAPGIV DTDMQVNIRE NVGPSSMSAE DATA SEQUENCE QLKMFRGLKE NNXXXXSSVP ATVYAKLALH GIPDGVNGQY LSYNDPALAD DATA SEQUENCE FMP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.934 174.900 0.056 0.000 0.946 2 G CA 0.000 45.140 45.100 0.067 0.000 0.502 3 K N 0.103 120.526 120.400 0.038 0.000 2.270 3 K HA 0.440 4.757 4.320 -0.005 0.000 0.276 3 K C -0.138 176.478 176.600 0.026 0.000 1.023 3 K CA -0.344 55.957 56.287 0.022 0.000 0.955 3 K CB 1.929 34.427 32.500 -0.004 0.000 0.975 3 K HN 0.246 nan 8.250 nan 0.000 0.471 4 V N 5.333 125.263 119.914 0.026 0.000 2.350 4 V HA 0.365 4.482 4.120 -0.005 0.000 0.276 4 V C 0.236 176.346 176.094 0.026 0.000 1.028 4 V CA -0.586 61.738 62.300 0.040 0.000 0.860 4 V CB 0.669 32.516 31.823 0.040 0.000 0.990 4 V HN 0.532 nan 8.190 nan 0.000 0.453 5 I N 5.955 126.554 120.570 0.047 0.000 2.436 5 I HA 0.396 4.563 4.170 -0.005 0.000 0.289 5 I C -0.942 175.205 176.117 0.049 0.000 1.010 5 I CA -0.759 60.547 61.300 0.010 0.000 1.098 5 I CB 2.005 39.983 38.000 -0.037 0.000 1.266 5 I HN 0.328 nan 8.210 nan 0.000 0.434 6 L N 7.237 128.473 121.223 0.021 0.000 2.334 6 L HA 0.555 4.892 4.340 -0.005 0.000 0.277 6 L C -0.235 176.645 176.870 0.017 0.000 1.075 6 L CA -0.413 54.455 54.840 0.047 0.000 0.804 6 L CB 1.623 43.689 42.059 0.011 0.000 1.174 6 L HN 0.247 nan 8.230 nan 0.000 0.438 7 V N 1.147 121.088 119.914 0.045 0.000 2.623 7 V HA 0.606 4.723 4.120 -0.005 0.000 0.304 7 V C -0.004 176.118 176.094 0.046 0.000 1.054 7 V CA -0.759 61.552 62.300 0.019 0.000 0.882 7 V CB 1.994 33.821 31.823 0.007 0.000 1.002 7 V HN 0.880 nan 8.190 nan 0.000 0.424 8 T N -0.007 114.558 114.554 0.018 0.000 2.948 8 T HA 0.671 5.018 4.350 -0.005 0.000 0.285 8 T C 0.929 175.636 174.700 0.011 0.000 1.019 8 T CA 0.086 62.204 62.100 0.031 0.000 1.013 8 T CB 1.595 70.481 68.868 0.029 0.000 1.117 8 T HN 2.136 nan 8.240 nan 0.000 0.533 9 G N 0.090 108.902 108.800 0.020 0.000 2.273 9 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.280 9 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.280 9 G C 0.610 175.508 174.900 -0.004 0.000 1.047 9 G CA 0.532 45.633 45.100 0.001 0.000 0.869 9 G HN 1.894 nan 8.290 nan 0.000 0.502 10 V N -1.689 118.240 119.914 0.025 0.000 3.623 10 V HA 0.183 4.300 4.120 -0.005 0.000 0.271 10 V C 2.444 178.536 176.094 -0.002 0.000 1.248 10 V CA 1.784 64.096 62.300 0.020 0.000 1.156 10 V CB 0.025 31.901 31.823 0.089 0.000 0.870 10 V HN 1.037 nan 8.190 nan 0.000 0.453 11 S N 0.798 116.497 115.700 -0.003 0.000 2.383 11 S HA 0.061 4.528 4.470 -0.005 0.000 0.227 11 S C 1.034 175.616 174.600 -0.029 0.000 1.026 11 S CA 0.407 58.595 58.200 -0.021 0.000 0.981 11 S CB -0.129 63.062 63.200 -0.015 0.000 0.818 11 S HN 0.707 nan 8.310 nan 0.000 0.472 12 R N -0.887 119.597 120.500 -0.026 0.000 2.817 12 R HA 0.658 4.995 4.340 -0.005 0.000 0.268 12 R C 0.688 176.967 176.300 -0.035 0.000 1.027 12 R CA -0.088 55.995 56.100 -0.028 0.000 0.928 12 R CB 0.770 31.058 30.300 -0.020 0.000 1.228 12 R HN 0.348 nan 8.270 nan 0.000 0.469 13 G N 1.111 109.890 108.800 -0.034 0.000 2.564 13 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.273 13 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.273 13 G C 0.547 175.417 174.900 -0.049 0.000 1.242 13 G CA 0.093 45.169 45.100 -0.039 0.000 0.951 13 G HN 0.487 nan 8.290 nan 0.000 0.564 14 I N 2.407 122.939 120.570 -0.063 0.000 2.394 14 I HA -0.071 4.095 4.170 -0.005 0.000 0.251 14 I C 2.982 179.036 176.117 -0.105 0.000 1.136 14 I CA 2.654 63.908 61.300 -0.078 0.000 1.425 14 I CB -1.456 36.489 38.000 -0.092 0.000 1.079 14 I HN 0.735 nan 8.210 nan 0.000 0.425 15 G N 0.359 109.094 108.800 -0.109 0.000 2.442 15 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.219 15 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.219 15 G C 1.815 176.670 174.900 -0.074 0.000 1.141 15 G CA 0.758 45.795 45.100 -0.104 0.000 0.763 15 G HN 0.341 nan 8.290 nan 0.000 0.554 16 K N 0.397 120.763 120.400 -0.057 0.000 2.057 16 K HA -0.061 4.256 4.320 -0.005 0.000 0.206 16 K C 2.712 179.283 176.600 -0.049 0.000 1.050 16 K CA 1.435 57.692 56.287 -0.050 0.000 0.935 16 K CB -0.188 32.288 32.500 -0.040 0.000 0.715 16 K HN 0.295 nan 8.250 nan 0.000 0.439 17 S N 1.236 116.911 115.700 -0.043 0.000 2.368 17 S HA -0.109 4.358 4.470 -0.005 0.000 0.225 17 S C 1.913 176.489 174.600 -0.040 0.000 1.030 17 S CA 1.244 59.427 58.200 -0.028 0.000 0.999 17 S CB -0.229 62.960 63.200 -0.018 0.000 0.844 17 S HN 0.271 nan 8.310 nan 0.000 0.459 18 I N 1.230 121.765 120.570 -0.058 0.000 2.226 18 I HA -0.163 4.004 4.170 -0.005 0.000 0.245 18 I C 2.176 178.203 176.117 -0.150 0.000 1.100 18 I CA 0.871 62.129 61.300 -0.069 0.000 1.374 18 I CB -0.491 37.457 38.000 -0.087 0.000 1.057 18 I HN 0.140 nan 8.210 nan 0.000 0.413 19 V N 0.694 120.500 119.914 -0.179 0.000 2.287 19 V HA -0.314 3.803 4.120 -0.005 0.000 0.248 19 V C 2.100 177.956 176.094 -0.396 0.000 1.053 19 V CA 2.052 64.148 62.300 -0.340 0.000 1.027 19 V CB -0.687 30.993 31.823 -0.239 0.000 0.646 19 V HN 0.409 nan 8.190 nan 0.000 0.447 20 D N -0.039 120.273 120.400 -0.146 0.000 2.117 20 D HA -0.133 4.504 4.640 -0.005 0.000 0.197 20 D C 2.174 178.454 176.300 -0.033 0.000 0.987 20 D CA 1.314 55.313 54.000 -0.002 0.000 0.829 20 D CB -0.313 40.542 40.800 0.091 0.000 0.961 20 D HN 0.324 nan 8.370 nan 0.000 0.460 21 V N 0.967 120.844 119.914 -0.061 0.000 2.358 21 V HA -0.191 3.926 4.120 -0.005 0.000 0.246 21 V C 2.674 178.720 176.094 -0.080 0.000 1.047 21 V CA 0.955 63.235 62.300 -0.032 0.000 1.035 21 V CB -0.418 31.404 31.823 -0.002 0.000 0.658 21 V HN 0.173 nan 8.190 nan 0.000 0.452 22 L N -1.217 119.883 121.223 -0.205 0.000 2.043 22 L HA -0.220 4.117 4.340 -0.005 0.000 0.212 22 L C 2.400 179.150 176.870 -0.201 0.000 1.075 22 L CA 1.773 56.452 54.840 -0.268 0.000 0.752 22 L CB -0.588 41.198 42.059 -0.455 0.000 0.891 22 L HN 0.256 nan 8.230 nan 0.000 0.432 23 F N -0.248 119.587 119.950 -0.192 0.000 2.259 23 F HA -0.149 4.375 4.527 -0.006 0.000 0.298 23 F C 2.899 178.656 175.800 -0.071 0.000 1.088 23 F CA 1.125 58.998 58.000 -0.210 0.000 1.358 23 F CB -1.092 37.579 39.000 -0.548 0.000 1.040 23 F HN 0.162 nan 8.300 nan 0.000 0.505 24 S N -0.564 115.222 115.700 0.143 0.000 2.481 24 S HA -0.043 4.424 4.470 -0.005 0.000 0.231 24 S C 1.833 176.485 174.600 0.085 0.000 0.996 24 S CA 0.614 58.885 58.200 0.118 0.000 0.942 24 S CB -0.660 62.600 63.200 0.100 0.000 0.768 24 S HN 0.412 nan 8.310 nan 0.000 0.520 25 L N 0.549 121.812 121.223 0.065 0.000 2.307 25 L HA 0.340 4.677 4.340 -0.005 0.000 0.211 25 L C 0.591 177.503 176.870 0.071 0.000 1.099 25 L CA 0.534 55.411 54.840 0.061 0.000 0.816 25 L CB 0.074 42.158 42.059 0.042 0.000 0.952 25 L HN 0.390 nan 8.230 nan 0.000 0.455 26 D N -0.797 119.648 120.400 0.075 0.000 2.990 26 D HA 0.116 4.753 4.640 -0.005 0.000 0.227 26 D C -0.135 176.225 176.300 0.101 0.000 1.249 26 D CA -0.278 53.769 54.000 0.078 0.000 0.891 26 D CB 1.914 42.744 40.800 0.050 0.000 1.647 26 D HN -0.112 nan 8.370 nan 0.000 0.530 27 K N 1.318 121.770 120.400 0.087 0.000 2.365 27 K HA 0.034 4.351 4.320 -0.005 0.000 0.197 27 K C 0.447 177.099 176.600 0.087 0.000 1.042 27 K CA 0.610 56.947 56.287 0.083 0.000 0.987 27 K CB 0.581 33.118 32.500 0.062 0.000 0.779 27 K HN 0.269 nan 8.250 nan 0.000 0.484 28 D N 0.236 120.689 120.400 0.088 0.000 2.355 28 D HA -0.023 4.614 4.640 -0.005 0.000 0.206 28 D C 0.187 176.548 176.300 0.103 0.000 1.010 28 D CA 0.479 54.532 54.000 0.088 0.000 0.875 28 D CB -0.059 40.786 40.800 0.074 0.000 0.966 28 D HN -0.056 nan 8.370 nan 0.000 0.512 29 T N 1.174 115.795 114.554 0.110 0.000 2.934 29 T HA 0.208 4.555 4.350 -0.005 0.000 0.306 29 T C 0.353 175.163 174.700 0.183 0.000 1.042 29 T CA 0.018 62.183 62.100 0.107 0.000 1.145 29 T CB 1.371 70.274 68.868 0.058 0.000 0.982 29 T HN -0.236 nan 8.240 nan 0.000 0.544 30 V N 3.857 123.841 119.914 0.116 0.000 2.555 30 V HA 0.505 4.621 4.120 -0.005 0.000 0.302 30 V C -0.091 176.085 176.094 0.137 0.000 1.038 30 V CA -0.733 61.643 62.300 0.125 0.000 0.887 30 V CB 2.048 33.790 31.823 -0.134 0.000 0.991 30 V HN 0.690 nan 8.190 nan 0.000 0.434 31 V N 4.587 124.616 119.914 0.193 0.000 2.540 31 V HA 0.463 4.580 4.120 -0.005 0.000 0.302 31 V C -1.254 174.832 176.094 -0.014 0.000 1.035 31 V CA -0.748 61.626 62.300 0.124 0.000 0.873 31 V CB 1.805 33.654 31.823 0.043 0.000 0.992 31 V HN 0.762 nan 8.190 nan 0.000 0.428 32 Y N 2.710 122.993 120.300 -0.029 0.000 2.369 32 Y HA 0.674 5.220 4.550 -0.007 0.000 0.337 32 Y C 0.856 176.710 175.900 -0.077 0.000 0.961 32 Y CA -0.230 57.811 58.100 -0.098 0.000 1.186 32 Y CB 1.868 40.308 38.460 -0.034 0.000 1.139 32 Y HN 0.749 nan 8.280 nan 0.000 0.494 33 G N 1.569 110.330 108.800 -0.065 0.000 2.509 33 G HA2 0.615 4.572 3.960 -0.005 0.000 0.328 33 G HA3 0.615 4.572 3.960 -0.005 0.000 0.328 33 G C -1.586 173.429 174.900 0.191 0.000 1.194 33 G CA -0.751 44.453 45.100 0.174 0.000 0.967 33 G HN 0.505 nan 8.290 nan 0.000 0.488 34 V N -0.741 119.280 119.914 0.178 0.000 2.971 34 V HA 0.916 5.033 4.120 -0.005 0.000 0.309 34 V C -0.608 175.559 176.094 0.123 0.000 1.130 34 V CA 0.110 62.506 62.300 0.161 0.000 0.964 34 V CB 1.628 33.523 31.823 0.120 0.000 1.029 34 V HN 1.785 nan 8.190 nan 0.000 0.427 35 A N 5.512 128.395 122.820 0.105 0.000 2.602 35 A HA 0.717 5.034 4.320 -0.005 0.000 0.290 35 A C 0.313 177.932 177.584 0.058 0.000 1.114 35 A CA -0.550 51.525 52.037 0.063 0.000 0.683 35 A CB 1.529 20.552 19.000 0.038 0.000 1.281 35 A HN 0.847 nan 8.150 nan 0.000 0.416 36 R N 0.293 120.817 120.500 0.041 0.000 2.119 36 R HA 0.055 4.392 4.340 -0.005 0.000 0.222 36 R C 0.793 177.114 176.300 0.035 0.000 1.088 36 R CA 1.208 57.333 56.100 0.041 0.000 0.984 36 R CB -0.226 30.095 30.300 0.033 0.000 0.884 36 R HN 0.539 nan 8.270 nan 0.000 0.447 37 S N 0.901 116.613 115.700 0.019 0.000 2.480 37 S HA 0.082 4.548 4.470 -0.005 0.000 0.286 37 S C 0.801 175.392 174.600 -0.015 0.000 1.180 37 S CA -0.610 57.594 58.200 0.007 0.000 1.075 37 S CB 2.140 65.338 63.200 -0.002 0.000 0.996 37 S HN 0.284 nan 8.310 nan 0.000 0.487 38 E N 4.038 124.234 120.200 -0.007 0.000 2.152 38 E HA -0.032 4.315 4.350 -0.005 0.000 0.192 38 E C 2.011 178.550 176.600 -0.101 0.000 0.983 38 E CA 0.983 57.356 56.400 -0.045 0.000 0.818 38 E CB -0.228 29.498 29.700 0.044 0.000 0.758 38 E HN 0.852 nan 8.360 nan 0.000 0.467 39 A N 2.047 124.833 122.820 -0.056 0.000 1.869 39 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 39 A C -0.184 177.344 177.584 -0.093 0.000 1.203 39 A CA 1.998 54.000 52.037 -0.058 0.000 0.638 39 A CB -1.687 17.292 19.000 -0.035 0.000 0.831 39 A HN 0.381 nan 8.150 nan 0.000 0.450 40 P HA 0.001 nan 4.420 nan 0.000 0.231 40 P C 1.442 178.644 177.300 -0.163 0.000 1.168 40 P CA 0.632 63.669 63.100 -0.107 0.000 0.779 40 P CB -0.092 31.563 31.700 -0.076 0.000 0.844 41 L N -0.068 121.011 121.223 -0.240 0.000 2.056 41 L HA -0.104 4.232 4.340 -0.005 0.000 0.207 41 L C 2.700 179.308 176.870 -0.436 0.000 1.078 41 L CA 1.573 56.163 54.840 -0.416 0.000 0.749 41 L CB -0.884 40.664 42.059 -0.853 0.000 0.901 41 L HN -0.090 nan 8.230 nan 0.000 0.433 42 K N 0.353 120.543 120.400 -0.350 0.000 2.063 42 K HA -0.209 4.108 4.320 -0.005 0.000 0.208 42 K C 2.162 178.726 176.600 -0.062 0.000 1.048 42 K CA 1.479 57.711 56.287 -0.091 0.000 0.928 42 K CB -0.104 32.380 32.500 -0.026 0.000 0.713 42 K HN 0.264 nan 8.250 nan 0.000 0.442 43 K N 0.742 121.078 120.400 -0.106 0.000 2.097 43 K HA -0.092 4.225 4.320 -0.005 0.000 0.206 43 K C 2.158 178.665 176.600 -0.155 0.000 1.049 43 K CA 1.009 57.229 56.287 -0.113 0.000 0.933 43 K CB -0.103 32.331 32.500 -0.109 0.000 0.717 43 K HN 0.089 nan 8.250 nan 0.000 0.442 44 L N 0.840 121.945 121.223 -0.196 0.000 2.056 44 L HA -0.198 4.139 4.340 -0.005 0.000 0.207 44 L C 2.502 179.274 176.870 -0.164 0.000 1.078 44 L CA 1.148 55.816 54.840 -0.287 0.000 0.749 44 L CB -0.292 41.336 42.059 -0.717 0.000 0.901 44 L HN 0.074 nan 8.230 nan 0.000 0.433 45 K N 0.622 121.049 120.400 0.045 0.000 2.057 45 K HA -0.197 4.120 4.320 -0.005 0.000 0.207 45 K C 1.907 178.521 176.600 0.024 0.000 1.049 45 K CA 1.474 57.892 56.287 0.218 0.000 0.931 45 K CB -0.035 32.698 32.500 0.387 0.000 0.714 45 K HN 0.255 nan 8.250 nan 0.000 0.440 46 E N -0.108 120.074 120.200 -0.029 0.000 2.204 46 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 46 E C 1.821 178.320 176.600 -0.167 0.000 0.990 46 E CA 1.124 57.477 56.400 -0.080 0.000 0.821 46 E CB 0.020 29.678 29.700 -0.069 0.000 0.750 46 E HN 0.291 nan 8.360 nan 0.000 0.477 47 K N -0.229 120.003 120.400 -0.281 0.000 2.098 47 K HA -0.074 4.243 4.320 -0.005 0.000 0.203 47 K C 1.064 177.308 176.600 -0.593 0.000 1.051 47 K CA 0.898 56.879 56.287 -0.511 0.000 0.957 47 K CB 0.204 32.233 32.500 -0.786 0.000 0.738 47 K HN 0.066 nan 8.250 nan 0.000 0.447 48 Y N -0.113 120.046 120.300 -0.234 0.000 2.444 48 Y HA 0.289 4.836 4.550 -0.006 0.000 0.249 48 Y C 1.211 176.919 175.900 -0.320 0.000 1.134 48 Y CA 0.101 57.972 58.100 -0.382 0.000 1.261 48 Y CB 0.659 38.717 38.460 -0.669 0.000 1.143 48 Y HN 0.324 nan 8.280 nan 0.000 0.523 49 G N 0.769 109.511 108.800 -0.097 0.000 2.566 49 G HA2 -0.353 3.603 3.960 -0.005 0.000 0.280 49 G HA3 -0.353 3.603 3.960 -0.005 0.000 0.280 49 G C 0.239 175.012 174.900 -0.213 0.000 1.225 49 G CA 0.480 45.511 45.100 -0.115 0.000 0.966 49 G HN 0.247 nan 8.290 nan 0.000 0.560 50 D N 1.289 121.579 120.400 -0.182 0.000 2.344 50 D HA 0.159 4.796 4.640 -0.005 0.000 0.242 50 D C 2.309 178.519 176.300 -0.150 0.000 1.159 50 D CA 0.168 54.026 54.000 -0.236 0.000 0.859 50 D CB -0.037 40.821 40.800 0.097 0.000 0.925 50 D HN 0.463 nan 8.370 nan 0.000 0.510 51 R N -0.563 119.809 120.500 -0.213 0.000 2.246 51 R HA 0.095 4.431 4.340 -0.005 0.000 0.199 51 R C 0.308 176.575 176.300 -0.054 0.000 0.984 51 R CA 0.186 56.200 56.100 -0.144 0.000 1.015 51 R CB 0.447 30.497 30.300 -0.417 0.000 0.930 51 R HN 0.057 nan 8.270 nan 0.000 0.475 52 F N 0.543 120.208 119.950 -0.474 0.000 2.520 52 F HA 0.454 4.979 4.527 -0.004 0.000 0.322 52 F C -1.181 174.118 175.800 -0.836 0.000 1.103 52 F CA -1.479 56.336 58.000 -0.308 0.000 0.926 52 F CB 1.146 40.155 39.000 0.015 0.000 1.154 52 F HN -0.294 nan 8.300 nan 0.000 0.453 53 F N 5.148 124.479 119.950 -1.031 0.000 2.599 53 F HA 0.563 5.088 4.527 -0.003 0.000 0.311 53 F C -1.102 174.173 175.800 -0.875 0.000 1.076 53 F CA -1.019 56.470 58.000 -0.852 0.000 0.937 53 F CB 1.801 40.182 39.000 -1.030 0.000 1.282 53 F HN 0.463 nan 8.300 nan 0.000 0.460 54 Y N -1.019 119.107 120.300 -0.290 0.000 2.615 54 Y HA 0.886 5.434 4.550 -0.003 0.000 0.341 54 Y C -2.016 173.904 175.900 0.035 0.000 1.089 54 Y CA -1.707 56.302 58.100 -0.153 0.000 1.049 54 Y CB 1.048 39.495 38.460 -0.022 0.000 1.296 54 Y HN 0.349 nan 8.280 nan 0.000 0.470 55 V N 2.694 122.754 119.914 0.244 0.000 2.555 55 V HA 0.534 4.650 4.120 -0.005 0.000 0.302 55 V C -0.614 175.662 176.094 0.302 0.000 1.038 55 V CA -0.991 61.431 62.300 0.203 0.000 0.887 55 V CB 1.732 33.630 31.823 0.125 0.000 0.991 55 V HN 0.740 nan 8.190 nan 0.000 0.434 56 V N 3.901 123.984 119.914 0.282 0.000 2.432 56 V HA 0.964 5.080 4.120 -0.005 0.000 0.275 56 V C 0.691 176.861 176.094 0.127 0.000 1.043 56 V CA 0.579 63.005 62.300 0.209 0.000 0.925 56 V CB 0.524 32.466 31.823 0.198 0.000 0.985 56 V HN 1.234 nan 8.190 nan 0.000 0.466 57 G N 3.333 112.192 108.800 0.098 0.000 2.341 57 G HA2 0.198 4.155 3.960 -0.005 0.000 0.293 57 G HA3 0.198 4.155 3.960 -0.005 0.000 0.293 57 G C -1.923 173.012 174.900 0.059 0.000 1.298 57 G CA -0.762 44.380 45.100 0.071 0.000 0.868 57 G HN 0.541 nan 8.290 nan 0.000 0.540 58 D N 0.523 120.951 120.400 0.048 0.000 2.313 58 D HA 0.334 4.971 4.640 -0.005 0.000 0.239 58 D C 1.916 178.240 176.300 0.040 0.000 1.142 58 D CA -0.505 53.520 54.000 0.041 0.000 0.847 58 D CB 1.073 41.895 40.800 0.036 0.000 1.082 58 D HN 0.579 nan 8.370 nan 0.000 0.480 59 I N 1.134 121.728 120.570 0.040 0.000 3.334 59 I HA -0.065 4.102 4.170 -0.005 0.000 0.282 59 I C 1.485 177.623 176.117 0.034 0.000 1.313 59 I CA 0.551 61.873 61.300 0.037 0.000 1.396 59 I CB -0.490 37.533 38.000 0.038 0.000 1.054 59 I HN 0.218 nan 8.210 nan 0.000 0.495 60 T N -2.097 112.478 114.554 0.036 0.000 3.118 60 T HA 0.104 4.451 4.350 -0.005 0.000 0.260 60 T C 0.591 175.309 174.700 0.029 0.000 1.139 60 T CA 0.105 62.229 62.100 0.039 0.000 1.085 60 T CB -0.552 68.344 68.868 0.046 0.000 0.934 60 T HN 0.535 nan 8.240 nan 0.000 0.518 61 E N 1.664 121.880 120.200 0.027 0.000 2.152 61 E HA 0.177 4.524 4.350 -0.005 0.000 0.285 61 E C 0.040 176.651 176.600 0.018 0.000 1.043 61 E CA -0.530 55.883 56.400 0.021 0.000 0.839 61 E CB 1.043 30.757 29.700 0.023 0.000 1.069 61 E HN 0.153 nan 8.360 nan 0.000 0.399 62 D N 1.330 121.737 120.400 0.010 0.000 2.182 62 D HA -0.178 4.459 4.640 -0.005 0.000 0.201 62 D C 1.950 178.254 176.300 0.007 0.000 0.986 62 D CA 1.411 55.415 54.000 0.007 0.000 0.847 62 D CB -0.064 40.735 40.800 -0.001 0.000 0.942 62 D HN 0.423 nan 8.370 nan 0.000 0.467 63 S N -0.261 115.444 115.700 0.009 0.000 2.382 63 S HA -0.125 4.342 4.470 -0.005 0.000 0.228 63 S C 2.187 176.796 174.600 0.014 0.000 1.027 63 S CA 0.812 59.017 58.200 0.009 0.000 0.991 63 S CB -0.626 62.580 63.200 0.009 0.000 0.823 63 S HN 0.108 nan 8.310 nan 0.000 0.469 64 V N 2.137 122.064 119.914 0.022 0.000 2.358 64 V HA -0.071 4.046 4.120 -0.005 0.000 0.246 64 V C 2.556 178.667 176.094 0.028 0.000 1.047 64 V CA 1.613 63.932 62.300 0.031 0.000 1.035 64 V CB -0.788 31.060 31.823 0.041 0.000 0.658 64 V HN 0.477 nan 8.190 nan 0.000 0.452 65 L N -0.443 120.793 121.223 0.022 0.000 2.017 65 L HA -0.227 4.110 4.340 -0.005 0.000 0.208 65 L C 2.569 179.441 176.870 0.003 0.000 1.073 65 L CA 1.878 56.728 54.840 0.016 0.000 0.745 65 L CB -0.690 41.377 42.059 0.014 0.000 0.894 65 L HN 0.284 nan 8.230 nan 0.000 0.432 66 K N -0.363 120.036 120.400 -0.001 0.000 2.097 66 K HA -0.188 4.129 4.320 -0.005 0.000 0.205 66 K C 2.181 178.771 176.600 -0.017 0.000 1.050 66 K CA 1.119 57.399 56.287 -0.012 0.000 0.938 66 K CB -0.132 32.361 32.500 -0.010 0.000 0.718 66 K HN 0.318 nan 8.250 nan 0.000 0.442 67 Q N 0.552 120.349 119.800 -0.004 0.000 2.061 67 Q HA -0.198 4.138 4.340 -0.005 0.000 0.204 67 Q C 2.216 178.211 176.000 -0.008 0.000 0.984 67 Q CA 1.429 57.231 55.803 -0.003 0.000 0.846 67 Q CB -0.149 28.598 28.738 0.015 0.000 0.902 67 Q HN 0.212 nan 8.270 nan 0.000 0.421 68 L N -0.125 121.101 121.223 0.005 0.000 2.027 68 L HA -0.149 4.188 4.340 -0.005 0.000 0.206 68 L C 2.122 178.947 176.870 -0.075 0.000 1.074 68 L CA 1.401 56.247 54.840 0.009 0.000 0.745 68 L CB -0.475 41.608 42.059 0.040 0.000 0.898 68 L HN -0.018 nan 8.230 nan 0.000 0.433 69 V N 0.461 120.332 119.914 -0.072 0.000 2.295 69 V HA -0.299 3.818 4.120 -0.005 0.000 0.246 69 V C 2.440 178.449 176.094 -0.141 0.000 1.049 69 V CA 2.071 64.305 62.300 -0.110 0.000 1.024 69 V CB -0.993 30.790 31.823 -0.068 0.000 0.648 69 V HN 0.537 nan 8.190 nan 0.000 0.447 70 N N 0.334 118.975 118.700 -0.099 0.000 2.149 70 N HA -0.160 4.577 4.740 -0.005 0.000 0.188 70 N C 1.874 177.304 175.510 -0.133 0.000 1.019 70 N CA 1.711 54.702 53.050 -0.097 0.000 0.857 70 N CB -0.288 38.162 38.487 -0.062 0.000 0.997 70 N HN 0.525 nan 8.380 nan 0.000 0.426 71 A N 0.972 123.711 122.820 -0.136 0.000 1.898 71 A HA 0.079 4.396 4.320 -0.005 0.000 0.216 71 A C 2.396 179.767 177.584 -0.354 0.000 1.181 71 A CA 1.679 53.641 52.037 -0.125 0.000 0.620 71 A CB -0.632 18.383 19.000 0.025 0.000 0.819 71 A HN 0.315 nan 8.150 nan 0.000 0.442 72 A N -0.413 121.970 122.820 -0.728 0.000 1.873 72 A HA 0.007 4.324 4.320 -0.005 0.000 0.215 72 A C 2.196 179.514 177.584 -0.443 0.000 1.186 72 A CA 1.831 53.192 52.037 -1.127 0.000 0.616 72 A CB -0.919 17.479 19.000 -1.004 0.000 0.823 72 A HN 0.431 nan 8.150 nan 0.000 0.442 73 V N -0.065 119.682 119.914 -0.279 0.000 2.427 73 V HA -0.197 3.920 4.120 -0.005 0.000 0.248 73 V C 2.460 178.476 176.094 -0.130 0.000 1.051 73 V CA 2.178 64.382 62.300 -0.159 0.000 1.048 73 V CB -0.693 31.062 31.823 -0.112 0.000 0.666 73 V HN 0.349 nan 8.190 nan 0.000 0.456 74 K N 1.290 121.606 120.400 -0.139 0.000 2.057 74 K HA -0.065 4.252 4.320 -0.005 0.000 0.207 74 K C 2.119 178.634 176.600 -0.142 0.000 1.049 74 K CA 1.624 57.840 56.287 -0.117 0.000 0.931 74 K CB -1.176 31.263 32.500 -0.102 0.000 0.714 74 K HN 0.497 nan 8.250 nan 0.000 0.440 75 G N -1.373 107.332 108.800 -0.158 0.000 2.492 75 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.214 75 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.214 75 G C 1.044 175.682 174.900 -0.436 0.000 1.147 75 G CA 0.269 45.222 45.100 -0.244 0.000 0.809 75 G HN 0.344 nan 8.290 nan 0.000 0.533 76 H N -1.021 117.996 119.070 -0.089 0.000 3.233 76 H HA 0.214 4.768 4.556 -0.002 0.000 0.263 76 H C 1.966 177.267 175.328 -0.045 0.000 1.168 76 H CA 0.416 56.445 56.048 -0.031 0.000 1.159 76 H CB 1.228 31.026 29.762 0.061 0.000 1.593 76 H HN 0.421 nan 8.280 nan 0.000 0.580 77 G N 2.275 111.063 108.800 -0.020 0.000 2.205 77 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.261 77 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.261 77 G C 0.403 175.288 174.900 -0.025 0.000 0.980 77 G CA 0.932 46.014 45.100 -0.030 0.000 0.632 77 G HN 0.561 nan 8.290 nan 0.000 0.533 78 K N -1.429 118.959 120.400 -0.021 0.000 2.680 78 K HA 0.769 5.086 4.320 -0.005 0.000 0.295 78 K C -1.547 175.022 176.600 -0.051 0.000 1.052 78 K CA -1.252 55.017 56.287 -0.030 0.000 0.863 78 K CB 1.095 33.593 32.500 -0.005 0.000 1.549 78 K HN 0.323 nan 8.250 nan 0.000 0.391 79 I N 1.405 121.945 120.570 -0.049 0.000 2.512 79 I HA 0.174 4.341 4.170 -0.005 0.000 0.287 79 I C -0.269 175.828 176.117 -0.034 0.000 1.069 79 I CA -0.716 60.551 61.300 -0.055 0.000 1.056 79 I CB 2.074 40.027 38.000 -0.078 0.000 1.229 79 I HN 0.682 nan 8.210 nan 0.000 0.429 80 D N 2.909 123.296 120.400 -0.023 0.000 2.216 80 D HA 0.094 4.731 4.640 -0.005 0.000 0.208 80 D C 0.220 176.501 176.300 -0.033 0.000 0.960 80 D CA 1.061 55.049 54.000 -0.020 0.000 0.861 80 D CB 0.672 41.466 40.800 -0.009 0.000 0.985 80 D HN 0.402 nan 8.370 nan 0.000 0.493 81 S N -0.454 115.222 115.700 -0.041 0.000 2.579 81 S HA 0.515 4.982 4.470 -0.005 0.000 0.272 81 S C -1.517 173.043 174.600 -0.068 0.000 1.141 81 S CA -0.721 57.444 58.200 -0.059 0.000 0.843 81 S CB 2.647 65.812 63.200 -0.059 0.000 1.122 81 S HN 0.075 nan 8.310 nan 0.000 0.468 82 L N 2.075 123.238 121.223 -0.100 0.000 2.381 82 L HA 0.737 5.074 4.340 -0.005 0.000 0.274 82 L C -1.543 175.238 176.870 -0.149 0.000 0.988 82 L CA -0.446 54.328 54.840 -0.109 0.000 0.824 82 L CB 1.613 43.599 42.059 -0.121 0.000 1.263 82 L HN 0.457 nan 8.230 nan 0.000 0.410 83 V N 5.455 125.303 119.914 -0.111 0.000 2.304 83 V HA 0.670 4.787 4.120 -0.005 0.000 0.269 83 V C 0.510 176.539 176.094 -0.108 0.000 1.036 83 V CA -0.270 61.959 62.300 -0.119 0.000 0.840 83 V CB 0.877 32.643 31.823 -0.095 0.000 1.036 83 V HN 0.934 nan 8.190 nan 0.000 0.466 84 A N 4.672 127.412 122.820 -0.134 0.000 2.279 84 A HA 0.689 5.006 4.320 -0.005 0.000 0.306 84 A C -0.032 177.588 177.584 0.059 0.000 1.300 84 A CA -0.269 51.759 52.037 -0.014 0.000 0.925 84 A CB 0.004 19.023 19.000 0.033 0.000 1.152 84 A HN 0.775 nan 8.150 nan 0.000 0.544 85 N N 1.754 120.465 118.700 0.019 0.000 2.430 85 N HA 0.488 5.225 4.740 -0.005 0.000 0.290 85 N C 0.318 175.827 175.510 -0.002 0.000 1.063 85 N CA 0.125 53.165 53.050 -0.018 0.000 0.883 85 N CB 1.845 40.274 38.487 -0.097 0.000 1.465 85 N HN 0.401 nan 8.380 nan 0.000 0.493 86 A N 2.388 125.207 122.820 -0.001 0.000 2.168 86 A HA 0.471 4.788 4.320 -0.005 0.000 0.215 86 A C 1.198 178.766 177.584 -0.027 0.000 1.152 86 A CA 1.014 53.044 52.037 -0.011 0.000 0.716 86 A CB -1.248 17.735 19.000 -0.029 0.000 0.794 86 A HN 1.360 nan 8.150 nan 0.000 0.465 87 G N -1.588 107.187 108.800 -0.041 0.000 2.685 87 G HA2 0.106 4.063 3.960 -0.005 0.000 0.387 87 G HA3 0.106 4.063 3.960 -0.005 0.000 0.387 87 G C 0.026 174.894 174.900 -0.053 0.000 1.324 87 G CA -0.112 44.963 45.100 -0.042 0.000 0.878 87 G HN 1.675 nan 8.290 nan 0.000 0.527 88 V N -1.355 118.534 119.914 -0.043 0.000 2.843 88 V HA 0.623 4.740 4.120 -0.005 0.000 0.305 88 V C 1.219 177.275 176.094 -0.063 0.000 1.065 88 V CA -0.118 62.156 62.300 -0.043 0.000 1.116 88 V CB 1.297 33.112 31.823 -0.013 0.000 0.968 88 V HN 1.900 nan 8.190 nan 0.000 0.487 89 L N 4.517 125.679 121.223 -0.101 0.000 2.540 89 L HA 0.362 4.698 4.340 -0.005 0.000 0.276 89 L C 0.261 177.019 176.870 -0.186 0.000 1.212 89 L CA 0.812 55.528 54.840 -0.207 0.000 0.893 89 L CB -0.454 41.400 42.059 -0.341 0.000 1.138 89 L HN 1.118 nan 8.230 nan 0.000 0.491 90 E N 4.348 124.389 120.200 -0.266 0.000 2.412 90 E HA 0.563 4.910 4.350 -0.005 0.000 0.279 90 E C -2.905 173.532 176.600 -0.273 0.000 0.984 90 E CA -2.254 54.009 56.400 -0.229 0.000 0.788 90 E CB 0.853 30.540 29.700 -0.022 0.000 1.277 90 E HN 0.294 nan 8.360 nan 0.000 0.455 91 P HA 0.147 nan 4.420 nan 0.000 0.268 91 P C -0.872 176.476 177.300 0.079 0.000 1.205 91 P CA -0.297 62.748 63.100 -0.091 0.000 0.771 91 P CB 0.717 32.395 31.700 -0.037 0.000 0.858 92 V N 2.914 122.949 119.914 0.202 0.000 2.789 92 V HA 0.262 4.379 4.120 -0.005 0.000 0.311 92 V C 0.123 176.262 176.094 0.074 0.000 1.073 92 V CA -0.847 61.516 62.300 0.105 0.000 0.921 92 V CB 1.842 33.703 31.823 0.062 0.000 1.009 92 V HN 0.509 nan 8.190 nan 0.000 0.426 93 Q N 2.932 122.763 119.800 0.051 0.000 2.300 93 Q HA 0.094 4.431 4.340 -0.005 0.000 0.280 93 Q C 0.729 176.756 176.000 0.046 0.000 1.033 93 Q CA 1.241 57.075 55.803 0.051 0.000 0.903 93 Q CB -0.134 28.632 28.738 0.046 0.000 1.195 93 Q HN 0.821 nan 8.270 nan 0.000 0.386 94 N N 1.324 120.058 118.700 0.058 0.000 2.909 94 N HA -0.242 4.495 4.740 -0.005 0.000 0.242 94 N C 0.393 175.947 175.510 0.072 0.000 0.975 94 N CA 0.441 53.533 53.050 0.070 0.000 0.921 94 N CB -0.910 37.623 38.487 0.077 0.000 1.112 94 N HN 0.381 nan 8.380 nan 0.000 0.581 95 V N 0.437 120.340 119.914 -0.019 0.000 2.626 95 V HA -0.134 3.983 4.120 -0.005 0.000 0.252 95 V C 1.614 177.655 176.094 -0.089 0.000 1.067 95 V CA 1.994 64.176 62.300 -0.197 0.000 1.081 95 V CB -0.282 31.190 31.823 -0.585 0.000 0.686 95 V HN 0.416 nan 8.190 nan 0.000 0.468 96 N N 0.475 119.198 118.700 0.039 0.000 2.413 96 N HA -0.020 4.717 4.740 -0.005 0.000 0.207 96 N C 0.159 175.757 175.510 0.146 0.000 1.206 96 N CA 0.213 53.327 53.050 0.107 0.000 0.832 96 N CB 0.064 38.626 38.487 0.126 0.000 1.037 96 N HN 0.439 nan 8.380 nan 0.000 0.467 97 E N -0.208 120.109 120.200 0.194 0.000 2.320 97 E HA 0.246 4.593 4.350 -0.005 0.000 0.264 97 E C -0.163 176.597 176.600 0.267 0.000 0.923 97 E CA -0.777 55.729 56.400 0.177 0.000 0.796 97 E CB 1.341 31.113 29.700 0.119 0.000 1.262 97 E HN 0.011 nan 8.360 nan 0.000 0.428 98 I N 2.277 122.916 120.570 0.116 0.000 2.270 98 I HA 0.098 4.265 4.170 -0.005 0.000 0.300 98 I C 0.109 176.166 176.117 -0.100 0.000 1.186 98 I CA 0.202 61.474 61.300 -0.047 0.000 1.431 98 I CB -1.375 36.564 38.000 -0.102 0.000 1.485 98 I HN 0.240 nan 8.210 nan 0.000 0.650 99 D N 5.069 125.432 120.400 -0.062 0.000 2.421 99 D HA 0.061 4.698 4.640 -0.005 0.000 0.254 99 D C 0.779 177.081 176.300 0.004 0.000 1.238 99 D CA -0.333 53.674 54.000 0.012 0.000 0.919 99 D CB 2.123 42.996 40.800 0.122 0.000 1.152 99 D HN 0.137 nan 8.370 nan 0.000 0.552 100 V N 4.735 124.589 119.914 -0.100 0.000 2.392 100 V HA -0.252 3.865 4.120 -0.005 0.000 0.249 100 V C 1.631 177.764 176.094 0.065 0.000 1.059 100 V CA 2.256 64.510 62.300 -0.077 0.000 1.051 100 V CB -0.403 31.354 31.823 -0.109 0.000 0.658 100 V HN 0.541 nan 8.190 nan 0.000 0.455 101 N N 0.029 118.767 118.700 0.063 0.000 2.120 101 N HA -0.123 4.614 4.740 -0.005 0.000 0.188 101 N C 1.928 177.516 175.510 0.129 0.000 1.024 101 N CA 1.293 54.390 53.050 0.079 0.000 0.852 101 N CB -0.350 38.167 38.487 0.050 0.000 1.003 101 N HN 0.581 nan 8.380 nan 0.000 0.424 102 A N 0.541 123.464 122.820 0.170 0.000 1.897 102 A HA -0.106 4.211 4.320 -0.005 0.000 0.215 102 A C 1.538 179.258 177.584 0.228 0.000 1.181 102 A CA 0.920 53.059 52.037 0.169 0.000 0.620 102 A CB -0.854 18.238 19.000 0.152 0.000 0.821 102 A HN 0.370 nan 8.150 nan 0.000 0.443 103 W N 0.432 121.747 121.300 0.025 0.000 2.338 103 W HA -0.083 4.573 4.660 -0.005 0.000 0.304 103 W C 2.237 178.864 176.519 0.179 0.000 1.212 103 W CA 1.527 58.929 57.345 0.096 0.000 1.264 103 W CB -0.438 29.055 29.460 0.055 0.000 1.142 103 W HN 0.267 nan 8.180 nan 0.000 0.512 104 K N 0.280 120.876 120.400 0.328 0.000 2.057 104 K HA -0.203 4.114 4.320 -0.005 0.000 0.207 104 K C 2.018 178.775 176.600 0.261 0.000 1.049 104 K CA 1.696 58.139 56.287 0.261 0.000 0.931 104 K CB -0.353 32.225 32.500 0.131 0.000 0.714 104 K HN 0.075 nan 8.250 nan 0.000 0.440 105 K N 0.975 121.484 120.400 0.182 0.000 2.057 105 K HA -0.158 4.159 4.320 -0.005 0.000 0.206 105 K C 2.099 178.770 176.600 0.118 0.000 1.050 105 K CA 0.963 57.328 56.287 0.129 0.000 0.935 105 K CB -0.059 32.490 32.500 0.082 0.000 0.715 105 K HN -0.023 nan 8.250 nan 0.000 0.439 106 L N 0.679 121.954 121.223 0.086 0.000 2.056 106 L HA -0.120 4.217 4.340 -0.005 0.000 0.207 106 L C 1.874 178.748 176.870 0.007 0.000 1.078 106 L CA 1.663 56.488 54.840 -0.026 0.000 0.749 106 L CB -0.648 41.281 42.059 -0.216 0.000 0.901 106 L HN 0.210 nan 8.230 nan 0.000 0.433 107 Y N -0.457 119.872 120.300 0.048 0.000 2.274 107 Y HA -0.252 4.295 4.550 -0.005 0.000 0.290 107 Y C 2.512 178.511 175.900 0.166 0.000 1.145 107 Y CA 1.772 59.925 58.100 0.088 0.000 1.203 107 Y CB -0.416 38.179 38.460 0.225 0.000 0.984 107 Y HN 0.309 nan 8.280 nan 0.000 0.533 108 D N -0.025 120.613 120.400 0.398 0.000 2.097 108 D HA -0.152 4.485 4.640 -0.005 0.000 0.197 108 D C 2.118 178.499 176.300 0.136 0.000 0.984 108 D CA 1.186 55.379 54.000 0.323 0.000 0.826 108 D CB -0.263 40.677 40.800 0.233 0.000 0.973 108 D HN 0.289 nan 8.370 nan 0.000 0.460 109 I N 0.510 121.128 120.570 0.080 0.000 2.118 109 I HA -0.293 3.874 4.170 -0.005 0.000 0.241 109 I C 1.791 177.904 176.117 -0.007 0.000 1.070 109 I CA 1.133 62.448 61.300 0.025 0.000 1.327 109 I CB -0.208 37.794 38.000 0.003 0.000 1.034 109 I HN 0.011 nan 8.210 nan 0.000 0.405 110 N N -1.140 117.529 118.700 -0.051 0.000 2.392 110 N HA -0.000 4.737 4.740 -0.005 0.000 0.177 110 N C 1.123 176.610 175.510 -0.038 0.000 1.066 110 N CA 0.737 53.734 53.050 -0.088 0.000 0.895 110 N CB 0.471 38.835 38.487 -0.204 0.000 0.988 110 N HN 0.285 nan 8.380 nan 0.000 0.457 111 F N -0.844 118.939 119.950 -0.277 0.000 2.017 111 F HA 0.265 4.790 4.527 -0.005 0.000 0.245 111 F C 1.163 176.730 175.800 -0.389 0.000 1.060 111 F CA -0.212 57.537 58.000 -0.418 0.000 1.231 111 F CB -0.616 38.004 39.000 -0.633 0.000 1.527 111 F HN -0.267 nan 8.300 nan 0.000 0.636 112 F N 2.016 121.808 119.950 -0.263 0.000 2.171 112 F HA -0.122 4.402 4.527 -0.005 0.000 0.300 112 F C 2.905 178.548 175.800 -0.262 0.000 1.090 112 F CA 1.670 59.424 58.000 -0.410 0.000 1.293 112 F CB -1.508 37.373 39.000 -0.199 0.000 1.013 112 F HN 0.143 nan 8.300 nan 0.000 0.486 113 S N 0.298 116.010 115.700 0.020 0.000 2.383 113 S HA -0.179 4.288 4.470 -0.005 0.000 0.229 113 S C 1.999 176.588 174.600 -0.018 0.000 1.030 113 S CA 1.271 59.477 58.200 0.010 0.000 1.002 113 S CB -0.762 62.456 63.200 0.029 0.000 0.829 113 S HN 0.217 nan 8.310 nan 0.000 0.467 114 I N 1.834 122.372 120.570 -0.053 0.000 2.233 114 I HA -0.035 4.132 4.170 -0.005 0.000 0.243 114 I C 2.585 178.692 176.117 -0.017 0.000 1.093 114 I CA 0.428 61.742 61.300 0.023 0.000 1.380 114 I CB -1.628 36.441 38.000 0.114 0.000 1.067 114 I HN 0.201 nan 8.210 nan 0.000 0.413 115 V N 0.394 120.099 119.914 -0.349 0.000 2.282 115 V HA -0.330 3.787 4.120 -0.005 0.000 0.249 115 V C 2.774 178.828 176.094 -0.066 0.000 1.057 115 V CA 2.284 64.345 62.300 -0.398 0.000 1.032 115 V CB -1.009 30.372 31.823 -0.736 0.000 0.645 115 V HN 0.424 nan 8.190 nan 0.000 0.447 116 S N -0.363 115.300 115.700 -0.061 0.000 2.370 116 S HA -0.202 4.265 4.470 -0.005 0.000 0.226 116 S C 1.920 176.535 174.600 0.025 0.000 1.033 116 S CA 1.992 60.188 58.200 -0.006 0.000 1.011 116 S CB -0.391 62.806 63.200 -0.005 0.000 0.852 116 S HN 0.426 nan 8.310 nan 0.000 0.457 117 L N 1.705 122.949 121.223 0.036 0.000 2.046 117 L HA 0.025 4.362 4.340 -0.005 0.000 0.208 117 L C 2.267 179.176 176.870 0.064 0.000 1.077 117 L CA 1.636 56.503 54.840 0.046 0.000 0.747 117 L CB -0.947 41.142 42.059 0.049 0.000 0.896 117 L HN 0.226 nan 8.230 nan 0.000 0.432 118 V N 0.087 120.077 119.914 0.126 0.000 2.343 118 V HA -0.199 3.918 4.120 -0.005 0.000 0.247 118 V C 2.627 178.785 176.094 0.108 0.000 1.051 118 V CA 1.748 64.140 62.300 0.153 0.000 1.036 118 V CB -1.595 30.435 31.823 0.346 0.000 0.654 118 V HN 0.619 nan 8.190 nan 0.000 0.451 119 G N -0.289 108.575 108.800 0.108 0.000 2.418 119 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.217 119 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.217 119 G C 1.587 176.510 174.900 0.037 0.000 1.158 119 G CA 0.980 46.122 45.100 0.071 0.000 0.771 119 G HN 0.488 nan 8.290 nan 0.000 0.545 120 I N 1.076 121.663 120.570 0.028 0.000 2.252 120 I HA -0.093 4.074 4.170 -0.005 0.000 0.245 120 I C 3.085 179.201 176.117 -0.001 0.000 1.102 120 I CA 1.033 62.338 61.300 0.009 0.000 1.385 120 I CB -0.037 37.965 38.000 0.004 0.000 1.064 120 I HN 0.247 nan 8.210 nan 0.000 0.414 121 A N 0.020 122.840 122.820 0.001 0.000 2.169 121 A HA -0.032 4.285 4.320 -0.005 0.000 0.212 121 A C 2.064 179.640 177.584 -0.013 0.000 1.153 121 A CA 0.389 52.417 52.037 -0.016 0.000 0.756 121 A CB -0.342 18.645 19.000 -0.021 0.000 0.813 121 A HN 0.303 nan 8.150 nan 0.000 0.471 122 L N 0.641 121.865 121.223 0.003 0.000 2.042 122 L HA -0.055 4.282 4.340 -0.005 0.000 0.210 122 L C -0.788 176.079 176.870 -0.006 0.000 1.076 122 L CA 2.246 57.087 54.840 0.003 0.000 0.749 122 L CB -1.260 40.810 42.059 0.020 0.000 0.893 122 L HN 0.150 nan 8.230 nan 0.000 0.432 123 P HA -0.127 nan 4.420 nan 0.000 0.217 123 P C 1.369 178.658 177.300 -0.018 0.000 1.150 123 P CA 1.129 64.222 63.100 -0.011 0.000 0.832 123 P CB 0.026 31.719 31.700 -0.012 0.000 0.787 124 E N -0.460 119.725 120.200 -0.025 0.000 2.106 124 E HA -0.094 4.253 4.350 -0.005 0.000 0.192 124 E C 2.074 178.657 176.600 -0.028 0.000 0.984 124 E CA 0.970 57.351 56.400 -0.032 0.000 0.806 124 E CB -0.856 28.816 29.700 -0.047 0.000 0.750 124 E HN 0.317 nan 8.360 nan 0.000 0.458 125 L N 0.653 121.859 121.223 -0.028 0.000 2.093 125 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 125 L C 2.377 179.235 176.870 -0.020 0.000 1.085 125 L CA 1.146 55.969 54.840 -0.028 0.000 0.755 125 L CB -0.298 41.742 42.059 -0.032 0.000 0.904 125 L HN 0.030 nan 8.230 nan 0.000 0.435 126 K N 0.175 120.566 120.400 -0.016 0.000 2.147 126 K HA -0.173 4.144 4.320 -0.005 0.000 0.205 126 K C 2.093 178.687 176.600 -0.010 0.000 1.049 126 K CA 1.194 57.474 56.287 -0.011 0.000 0.936 126 K CB -0.045 32.450 32.500 -0.008 0.000 0.722 126 K HN 0.262 nan 8.250 nan 0.000 0.446 127 K N 0.032 120.425 120.400 -0.012 0.000 2.097 127 K HA -0.087 4.230 4.320 -0.005 0.000 0.205 127 K C 1.876 178.472 176.600 -0.007 0.000 1.050 127 K CA 1.706 57.988 56.287 -0.010 0.000 0.938 127 K CB -0.006 32.486 32.500 -0.013 0.000 0.718 127 K HN 0.287 nan 8.250 nan 0.000 0.442 128 T N -1.625 112.924 114.554 -0.008 0.000 3.105 128 T HA 0.101 4.448 4.350 -0.005 0.000 0.253 128 T C 0.115 174.814 174.700 -0.002 0.000 1.047 128 T CA -0.465 61.633 62.100 -0.004 0.000 0.944 128 T CB -0.139 68.726 68.868 -0.006 0.000 1.016 128 T HN 0.084 nan 8.240 nan 0.000 0.544 129 N N 1.778 120.475 118.700 -0.005 0.000 2.705 129 N HA -0.115 4.622 4.740 -0.005 0.000 0.255 129 N C 0.565 176.071 175.510 -0.007 0.000 1.008 129 N CA 0.870 53.918 53.050 -0.004 0.000 0.742 129 N CB -1.285 37.204 38.487 0.002 0.000 0.906 129 N HN 0.770 nan 8.380 nan 0.000 0.541 130 G N 0.008 108.798 108.800 -0.016 0.000 2.508 130 G HA2 0.385 4.341 3.960 -0.005 0.000 0.278 130 G HA3 0.385 4.341 3.960 -0.005 0.000 0.278 130 G C 0.136 175.015 174.900 -0.035 0.000 1.389 130 G CA -0.384 44.702 45.100 -0.023 0.000 1.050 130 G HN 0.296 nan 8.290 nan 0.000 0.522 131 N N -1.106 117.564 118.700 -0.051 0.000 2.258 131 N HA 0.416 5.152 4.740 -0.005 0.000 0.299 131 N C -1.403 174.035 175.510 -0.120 0.000 1.047 131 N CA -0.340 52.668 53.050 -0.071 0.000 0.814 131 N CB 2.738 41.191 38.487 -0.058 0.000 1.413 131 N HN 0.144 nan 8.380 nan 0.000 0.478 132 V N 2.157 121.971 119.914 -0.167 0.000 2.357 132 V HA 0.330 4.447 4.120 -0.005 0.000 0.284 132 V C -0.017 175.838 176.094 -0.398 0.000 1.018 132 V CA -0.723 61.381 62.300 -0.327 0.000 0.841 132 V CB 1.588 33.166 31.823 -0.408 0.000 0.991 132 V HN 0.330 nan 8.190 nan 0.000 0.437 133 V N 5.975 125.674 119.914 -0.358 0.000 2.328 133 V HA 0.480 4.597 4.120 -0.005 0.000 0.278 133 V C -0.422 175.544 176.094 -0.212 0.000 1.021 133 V CA -0.406 61.794 62.300 -0.167 0.000 0.838 133 V CB 1.036 32.850 31.823 -0.016 0.000 0.999 133 V HN 0.634 nan 8.190 nan 0.000 0.447 134 F N 3.419 123.446 119.950 0.128 0.000 2.394 134 F HA 0.461 4.986 4.527 -0.005 0.000 0.340 134 F C 0.430 176.332 175.800 0.170 0.000 1.105 134 F CA -0.725 57.349 58.000 0.124 0.000 1.124 134 F CB 1.517 40.602 39.000 0.141 0.000 1.145 134 F HN 0.164 nan 8.300 nan 0.000 0.505 135 V N 3.163 123.190 119.914 0.188 0.000 2.304 135 V HA 0.232 4.349 4.120 -0.005 0.000 0.262 135 V C 0.189 176.364 176.094 0.134 0.000 1.061 135 V CA -0.107 62.197 62.300 0.006 0.000 0.872 135 V CB 0.386 31.985 31.823 -0.372 0.000 1.077 135 V HN 0.883 nan 8.190 nan 0.000 0.480 136 S N 3.728 119.577 115.700 0.249 0.000 2.623 136 S HA 0.737 5.204 4.470 -0.005 0.000 0.287 136 S C 0.331 175.015 174.600 0.140 0.000 1.123 136 S CA -0.049 58.246 58.200 0.159 0.000 1.016 136 S CB 1.648 64.959 63.200 0.185 0.000 1.233 136 S HN 0.869 nan 8.310 nan 0.000 0.512 137 S N 0.104 115.855 115.700 0.086 0.000 2.607 137 S HA 0.488 4.955 4.470 -0.005 0.000 0.303 137 S C -0.263 174.449 174.600 0.186 0.000 1.086 137 S CA -0.678 57.568 58.200 0.078 0.000 0.995 137 S CB 1.306 64.482 63.200 -0.039 0.000 1.084 137 S HN 0.617 nan 8.310 nan 0.000 0.507 138 D N 1.559 122.052 120.400 0.156 0.000 2.183 138 D HA 0.082 4.719 4.640 -0.005 0.000 0.203 138 D C 1.544 177.955 176.300 0.185 0.000 0.969 138 D CA 1.233 55.348 54.000 0.192 0.000 0.842 138 D CB -0.637 40.253 40.800 0.151 0.000 0.957 138 D HN 0.820 nan 8.370 nan 0.000 0.484 139 A N 0.565 123.464 122.820 0.132 0.000 2.102 139 A HA -0.113 4.203 4.320 -0.005 0.000 0.216 139 A C 1.320 178.978 177.584 0.123 0.000 1.575 139 A CA 0.159 52.279 52.037 0.138 0.000 1.666 139 A CB -1.474 17.589 19.000 0.104 0.000 0.723 139 A HN 0.317 nan 8.150 nan 0.000 0.642 140 C N 1.017 120.431 119.300 0.191 0.000 2.285 140 C HA 0.229 4.686 4.460 -0.005 0.000 0.361 140 C C 0.332 175.430 174.990 0.181 0.000 1.361 140 C CA -0.893 58.248 59.018 0.204 0.000 1.775 140 C CB -2.024 25.938 27.740 0.371 0.000 2.409 140 C HN 0.556 nan 8.230 nan 0.000 0.572 141 N N 1.843 120.640 118.700 0.162 0.000 2.868 141 N HA 0.151 4.888 4.740 -0.005 0.000 0.252 141 N C 0.855 176.459 175.510 0.156 0.000 1.130 141 N CA -0.050 53.093 53.050 0.156 0.000 1.026 141 N CB 0.758 39.345 38.487 0.167 0.000 1.335 141 N HN 0.432 nan 8.380 nan 0.000 0.516 142 M N 0.373 120.044 119.600 0.118 0.000 2.435 142 M HA -0.027 4.450 4.480 -0.005 0.000 0.265 142 M C 2.391 178.746 176.300 0.092 0.000 1.104 142 M CA 0.355 55.707 55.300 0.088 0.000 1.140 142 M CB -1.280 31.343 32.600 0.038 0.000 1.372 142 M HN 0.553 nan 8.290 nan 0.000 0.456 143 Y N -0.071 120.294 120.300 0.107 0.000 1.980 143 Y HA -0.284 4.263 4.550 -0.005 0.000 0.249 143 Y C 1.319 177.318 175.900 0.165 0.000 1.215 143 Y CA 1.890 60.062 58.100 0.120 0.000 1.075 143 Y CB -1.264 37.275 38.460 0.131 0.000 0.894 143 Y HN 0.249 nan 8.280 nan 0.000 0.503 144 F N -0.131 119.846 119.950 0.046 0.000 2.482 144 F HA 0.551 5.075 4.527 -0.005 0.000 0.331 144 F C -0.076 175.759 175.800 0.058 0.000 1.115 144 F CA -0.584 57.441 58.000 0.042 0.000 0.955 144 F CB 2.049 41.067 39.000 0.029 0.000 1.136 144 F HN 0.279 nan 8.300 nan 0.000 0.452 145 S N 3.153 118.823 115.700 -0.050 0.000 2.566 145 S HA 0.347 4.813 4.470 -0.005 0.000 0.273 145 S C -0.599 173.948 174.600 -0.088 0.000 1.157 145 S CA -0.567 57.686 58.200 0.089 0.000 0.938 145 S CB 1.663 64.953 63.200 0.150 0.000 1.087 145 S HN 0.595 nan 8.310 nan 0.000 0.474 146 S N 3.302 118.968 115.700 -0.056 0.000 2.582 146 S HA 0.177 4.644 4.470 -0.005 0.000 0.234 146 S C 0.247 174.760 174.600 -0.144 0.000 0.961 146 S CA -0.420 57.702 58.200 -0.130 0.000 0.953 146 S CB -0.212 62.907 63.200 -0.134 0.000 0.800 146 S HN 0.827 nan 8.310 nan 0.000 0.471 147 W N 2.301 123.619 121.300 0.029 0.000 3.180 147 W HA 0.291 4.948 4.660 -0.005 0.000 0.254 147 W C 1.677 178.220 176.519 0.041 0.000 1.318 147 W CA 0.225 57.596 57.345 0.044 0.000 1.608 147 W CB -0.258 29.221 29.460 0.032 0.000 1.124 147 W HN 0.504 nan 8.180 nan 0.000 0.694 148 G N 1.516 110.419 108.800 0.171 0.000 2.596 148 G HA2 -0.425 3.532 3.960 -0.005 0.000 0.295 148 G HA3 -0.425 3.532 3.960 -0.005 0.000 0.295 148 G C 1.127 175.938 174.900 -0.147 0.000 1.240 148 G CA 0.837 45.959 45.100 0.038 0.000 0.985 148 G HN 0.446 nan 8.290 nan 0.000 0.555 149 A N -1.676 120.802 122.820 -0.570 0.000 2.015 149 A HA 0.233 4.550 4.320 -0.005 0.000 0.219 149 A C 2.108 179.338 177.584 -0.591 0.000 1.163 149 A CA 2.309 53.803 52.037 -0.905 0.000 0.646 149 A CB -0.453 17.452 19.000 -1.825 0.000 0.806 149 A HN 0.828 nan 8.150 nan 0.000 0.448 150 Y N 0.154 120.262 120.300 -0.319 0.000 2.165 150 Y HA -0.148 4.399 4.550 -0.005 0.000 0.286 150 Y C 2.704 178.431 175.900 -0.288 0.000 1.155 150 Y CA 1.212 59.141 58.100 -0.286 0.000 1.164 150 Y CB -0.880 37.454 38.460 -0.210 0.000 0.978 150 Y HN 0.326 nan 8.280 nan 0.000 0.513 151 G N -1.112 107.684 108.800 -0.008 0.000 2.396 151 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.214 151 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.214 151 G C 1.826 176.647 174.900 -0.131 0.000 1.166 151 G CA 1.011 46.083 45.100 -0.047 0.000 0.793 151 G HN 0.471 nan 8.290 nan 0.000 0.533 152 S N 1.411 117.023 115.700 -0.147 0.000 2.371 152 S HA -0.135 4.332 4.470 -0.005 0.000 0.224 152 S C 2.540 176.925 174.600 -0.359 0.000 1.029 152 S CA 1.706 59.820 58.200 -0.144 0.000 0.978 152 S CB -0.623 62.594 63.200 0.029 0.000 0.833 152 S HN 0.546 nan 8.310 nan 0.000 0.466 153 S N 2.245 117.539 115.700 -0.676 0.000 2.382 153 S HA -0.068 4.399 4.470 -0.005 0.000 0.228 153 S C 1.820 176.042 174.600 -0.630 0.000 1.027 153 S CA 1.273 58.778 58.200 -1.158 0.000 0.991 153 S CB -0.477 61.942 63.200 -1.302 0.000 0.823 153 S HN 0.482 nan 8.310 nan 0.000 0.469 154 K N 2.325 122.478 120.400 -0.413 0.000 2.031 154 K HA 0.275 4.592 4.320 -0.005 0.000 0.205 154 K C 2.106 178.549 176.600 -0.262 0.000 1.049 154 K CA 1.288 57.410 56.287 -0.276 0.000 0.939 154 K CB -1.005 31.363 32.500 -0.220 0.000 0.717 154 K HN 0.391 nan 8.250 nan 0.000 0.438 155 A N 0.324 122.980 122.820 -0.274 0.000 2.168 155 A HA 0.103 4.420 4.320 -0.005 0.000 0.215 155 A C 2.159 179.524 177.584 -0.365 0.000 1.152 155 A CA 1.359 53.224 52.037 -0.287 0.000 0.716 155 A CB -0.756 18.114 19.000 -0.217 0.000 0.794 155 A HN 0.399 nan 8.150 nan 0.000 0.465 156 A N 0.183 122.722 122.820 -0.468 0.000 2.024 156 A HA -0.085 4.232 4.320 -0.005 0.000 0.220 156 A C 1.968 179.209 177.584 -0.570 0.000 1.164 156 A CA 1.366 52.990 52.037 -0.689 0.000 0.643 156 A CB -0.590 17.622 19.000 -1.313 0.000 0.806 156 A HN 0.523 nan 8.150 nan 0.000 0.451 157 L N -0.573 120.435 121.223 -0.358 0.000 2.261 157 L HA -0.247 4.090 4.340 -0.005 0.000 0.216 157 L C 2.189 178.879 176.870 -0.299 0.000 1.114 157 L CA 1.455 56.143 54.840 -0.253 0.000 0.777 157 L CB -0.851 41.080 42.059 -0.214 0.000 0.910 157 L HN 0.536 nan 8.230 nan 0.000 0.440 158 N N -0.657 117.839 118.700 -0.340 0.000 2.025 158 N HA -0.255 4.482 4.740 -0.005 0.000 0.194 158 N C 1.932 177.369 175.510 -0.121 0.000 1.044 158 N CA 1.295 54.121 53.050 -0.374 0.000 0.851 158 N CB -0.218 37.823 38.487 -0.744 0.000 1.036 158 N HN 0.289 nan 8.380 nan 0.000 0.422 159 H N -0.080 118.885 119.070 -0.174 0.000 2.457 159 H HA -0.060 4.493 4.556 -0.005 0.000 0.294 159 H C 1.639 176.976 175.328 0.015 0.000 1.064 159 H CA 0.963 56.975 56.048 -0.060 0.000 1.330 159 H CB -0.249 29.483 29.762 -0.050 0.000 1.395 159 H HN 0.229 nan 8.280 nan 0.000 0.541 160 F N 0.700 120.523 119.950 -0.211 0.000 2.186 160 F HA -0.034 4.489 4.527 -0.006 0.000 0.299 160 F C 2.398 178.052 175.800 -0.244 0.000 1.090 160 F CA 1.244 59.115 58.000 -0.215 0.000 1.307 160 F CB -0.946 37.982 39.000 -0.120 0.000 1.019 160 F HN 0.221 nan 8.300 nan 0.000 0.489 161 A N 0.868 123.456 122.820 -0.388 0.000 1.892 161 A HA -0.276 4.040 4.320 -0.005 0.000 0.218 161 A C 2.433 179.935 177.584 -0.137 0.000 1.188 161 A CA 2.150 54.066 52.037 -0.202 0.000 0.631 161 A CB -1.047 17.980 19.000 0.044 0.000 0.822 161 A HN 0.595 nan 8.150 nan 0.000 0.447 162 M N -0.695 118.839 119.600 -0.110 0.000 2.086 162 M HA -0.143 4.334 4.480 -0.005 0.000 0.261 162 M C 2.048 178.259 176.300 -0.148 0.000 1.067 162 M CA 2.367 57.622 55.300 -0.075 0.000 1.116 162 M CB -0.433 32.176 32.600 0.015 0.000 1.348 162 M HN 0.385 nan 8.290 nan 0.000 0.407 163 T N 1.519 115.907 114.554 -0.276 0.000 2.746 163 T HA -0.160 4.187 4.350 -0.005 0.000 0.267 163 T C 1.621 176.208 174.700 -0.187 0.000 1.039 163 T CA 1.686 63.651 62.100 -0.226 0.000 1.142 163 T CB -0.464 68.266 68.868 -0.230 0.000 0.866 163 T HN 0.433 nan 8.240 nan 0.000 0.444 164 L N 1.449 122.474 121.223 -0.330 0.000 2.046 164 L HA 0.073 4.409 4.340 -0.005 0.000 0.208 164 L C 2.555 179.343 176.870 -0.136 0.000 1.077 164 L CA 1.970 56.638 54.840 -0.287 0.000 0.747 164 L CB -0.937 40.842 42.059 -0.467 0.000 0.896 164 L HN 0.210 nan 8.230 nan 0.000 0.432 165 A N -0.640 122.115 122.820 -0.108 0.000 1.969 165 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 165 A C 2.055 179.617 177.584 -0.036 0.000 1.169 165 A CA 1.537 53.544 52.037 -0.051 0.000 0.635 165 A CB -0.737 18.248 19.000 -0.025 0.000 0.810 165 A HN 0.592 nan 8.150 nan 0.000 0.445 166 N N -0.127 118.549 118.700 -0.041 0.000 2.166 166 N HA -0.120 4.617 4.740 -0.005 0.000 0.186 166 N C 1.651 177.151 175.510 -0.016 0.000 1.019 166 N CA 1.282 54.320 53.050 -0.020 0.000 0.856 166 N CB -0.232 38.245 38.487 -0.016 0.000 0.993 166 N HN 0.527 nan 8.380 nan 0.000 0.426 167 E N 0.425 120.610 120.200 -0.025 0.000 2.250 167 E HA -0.012 4.335 4.350 -0.005 0.000 0.192 167 E C -0.482 176.112 176.600 -0.009 0.000 0.986 167 E CA 0.595 56.988 56.400 -0.011 0.000 0.849 167 E CB 0.393 30.088 29.700 -0.008 0.000 0.797 167 E HN 0.226 nan 8.360 nan 0.000 0.482 168 E N 0.988 121.177 120.200 -0.019 0.000 2.593 168 E HA 0.169 4.516 4.350 -0.005 0.000 0.232 168 E C 0.378 176.970 176.600 -0.014 0.000 1.026 168 E CA -0.389 56.003 56.400 -0.014 0.000 0.772 168 E CB 1.041 30.730 29.700 -0.018 0.000 1.310 168 E HN -0.036 nan 8.360 nan 0.000 0.413 169 R N 0.830 121.326 120.500 -0.007 0.000 2.280 169 R HA -0.022 4.315 4.340 -0.005 0.000 0.207 169 R C 1.165 177.462 176.300 -0.004 0.000 1.043 169 R CA 0.614 56.712 56.100 -0.005 0.000 1.006 169 R CB 0.150 30.450 30.300 -0.001 0.000 0.885 169 R HN 0.489 nan 8.270 nan 0.000 0.467 170 Q N 0.281 120.078 119.800 -0.005 0.000 2.425 170 Q HA 0.065 4.402 4.340 -0.005 0.000 0.204 170 Q C 0.656 176.652 176.000 -0.008 0.000 0.933 170 Q CA 0.172 55.972 55.803 -0.004 0.000 0.939 170 Q CB 0.673 29.409 28.738 -0.004 0.000 1.044 170 Q HN 0.124 nan 8.270 nan 0.000 0.513 171 V N -2.823 117.083 119.914 -0.013 0.000 3.046 171 V HA 0.569 4.686 4.120 -0.005 0.000 0.316 171 V C -0.903 175.179 176.094 -0.021 0.000 1.104 171 V CA -1.174 61.114 62.300 -0.020 0.000 1.006 171 V CB 2.240 34.046 31.823 -0.029 0.000 1.058 171 V HN -0.101 nan 8.190 nan 0.000 0.440 172 K N 1.328 121.712 120.400 -0.025 0.000 2.208 172 K HA 0.921 5.238 4.320 -0.005 0.000 0.247 172 K C -0.648 175.931 176.600 -0.035 0.000 0.953 172 K CA -0.316 55.957 56.287 -0.023 0.000 0.837 172 K CB 2.169 34.659 32.500 -0.017 0.000 1.131 172 K HN 1.215 nan 8.250 nan 0.000 0.431 173 A N 2.047 124.859 122.820 -0.013 0.000 2.539 173 A HA 0.816 5.133 4.320 -0.005 0.000 0.296 173 A C -1.612 176.014 177.584 0.071 0.000 1.073 173 A CA -0.698 51.349 52.037 0.016 0.000 0.700 173 A CB 1.184 20.232 19.000 0.080 0.000 1.296 173 A HN 0.752 nan 8.150 nan 0.000 0.405 174 I N 0.091 120.745 120.570 0.139 0.000 2.841 174 I HA 0.673 4.839 4.170 -0.005 0.000 0.298 174 I C -0.803 175.519 176.117 0.343 0.000 1.304 174 I CA -0.640 60.757 61.300 0.161 0.000 1.019 174 I CB 2.045 40.062 38.000 0.028 0.000 1.282 174 I HN 0.991 nan 8.210 nan 0.000 0.432 175 A N 6.847 129.877 122.820 0.350 0.000 2.304 175 A HA 0.768 5.084 4.320 -0.005 0.000 0.314 175 A C -1.485 176.361 177.584 0.436 0.000 1.187 175 A CA -0.446 51.862 52.037 0.452 0.000 0.810 175 A CB 1.309 20.509 19.000 0.333 0.000 1.183 175 A HN 0.400 nan 8.150 nan 0.000 0.487 176 V N 2.228 122.388 119.914 0.409 0.000 2.448 176 V HA 0.640 4.757 4.120 -0.005 0.000 0.295 176 V C 0.623 176.951 176.094 0.391 0.000 1.025 176 V CA -0.507 61.938 62.300 0.242 0.000 0.859 176 V CB 1.407 33.195 31.823 -0.057 0.000 0.988 176 V HN 1.148 nan 8.190 nan 0.000 0.431 177 A N 7.187 130.182 122.820 0.292 0.000 2.363 177 A HA 0.661 4.978 4.320 -0.005 0.000 0.270 177 A C -1.469 176.289 177.584 0.290 0.000 1.121 177 A CA -1.294 50.937 52.037 0.324 0.000 0.800 177 A CB 0.522 19.679 19.000 0.262 0.000 1.052 177 A HN 0.678 nan 8.150 nan 0.000 0.493 178 P HA 0.133 nan 4.420 nan 0.000 0.261 178 P C 0.870 178.172 177.300 0.003 0.000 1.268 178 P CA 0.949 64.152 63.100 0.171 0.000 0.833 178 P CB 0.437 32.257 31.700 0.199 0.000 1.231 179 G N 1.038 109.937 108.800 0.165 0.000 2.148 179 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.254 179 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.254 179 G C 0.096 175.048 174.900 0.088 0.000 0.981 179 G CA 0.479 45.696 45.100 0.196 0.000 0.670 179 G HN 0.564 nan 8.290 nan 0.000 0.528 180 I N -4.254 116.348 120.570 0.053 0.000 3.093 180 I HA 0.753 4.920 4.170 -0.005 0.000 0.308 180 I C -0.254 175.878 176.117 0.025 0.000 1.303 180 I CA -1.769 59.551 61.300 0.034 0.000 0.975 180 I CB 1.858 39.857 38.000 -0.002 0.000 1.286 180 I HN -0.102 nan 8.210 nan 0.000 0.459 181 V N 2.188 122.110 119.914 0.013 0.000 2.432 181 V HA 0.145 4.262 4.120 -0.005 0.000 0.271 181 V C -0.230 175.837 176.094 -0.046 0.000 1.046 181 V CA 0.151 62.424 62.300 -0.044 0.000 0.945 181 V CB 0.795 32.579 31.823 -0.066 0.000 0.992 181 V HN 0.739 nan 8.190 nan 0.000 0.471 182 D N 4.578 124.939 120.400 -0.065 0.000 2.363 182 D HA 0.280 4.917 4.640 -0.005 0.000 0.263 182 D C 0.325 176.601 176.300 -0.040 0.000 1.258 182 D CA 0.301 54.270 54.000 -0.052 0.000 0.907 182 D CB 0.606 41.368 40.800 -0.063 0.000 1.107 182 D HN 0.779 nan 8.370 nan 0.000 0.495 183 T N 0.702 115.246 114.554 -0.017 0.000 2.901 183 T HA 0.328 4.675 4.350 -0.005 0.000 0.293 183 T C -0.223 174.471 174.700 -0.009 0.000 1.084 183 T CA -1.162 60.947 62.100 0.014 0.000 1.008 183 T CB 1.463 70.343 68.868 0.020 0.000 1.170 183 T HN 0.139 nan 8.240 nan 0.000 0.509 184 D N 0.502 120.902 120.400 0.000 0.000 2.417 184 D HA 0.142 4.779 4.640 -0.005 0.000 0.250 184 D C 0.635 176.912 176.300 -0.037 0.000 1.166 184 D CA -0.044 53.946 54.000 -0.017 0.000 0.881 184 D CB 0.789 41.586 40.800 -0.006 0.000 1.164 184 D HN 0.578 nan 8.370 nan 0.000 0.467 185 M N 1.621 121.200 119.600 -0.035 0.000 2.492 185 M HA 0.041 4.518 4.480 -0.005 0.000 0.255 185 M C 0.749 177.026 176.300 -0.039 0.000 1.139 185 M CA 0.162 55.438 55.300 -0.039 0.000 1.096 185 M CB 0.278 32.859 32.600 -0.032 0.000 1.360 185 M HN 0.290 nan 8.290 nan 0.000 0.480 186 Q N 1.181 120.960 119.800 -0.036 0.000 2.337 186 Q HA 0.173 4.510 4.340 -0.005 0.000 0.270 186 Q C -0.418 175.559 176.000 -0.038 0.000 1.002 186 Q CA -0.282 55.501 55.803 -0.034 0.000 0.888 186 Q CB 1.239 29.959 28.738 -0.030 0.000 1.222 186 Q HN 0.054 nan 8.270 nan 0.000 0.400 187 V N 4.097 123.990 119.914 -0.035 0.000 2.485 187 V HA 0.008 4.125 4.120 -0.005 0.000 0.287 187 V C 0.118 176.192 176.094 -0.034 0.000 1.022 187 V CA 0.134 62.412 62.300 -0.037 0.000 1.067 187 V CB -0.138 31.666 31.823 -0.031 0.000 0.967 187 V HN 0.696 nan 8.190 nan 0.000 0.479 188 N N 3.579 122.254 118.700 -0.041 0.000 2.240 188 N HA 0.486 5.223 4.740 -0.005 0.000 0.302 188 N C -0.629 174.862 175.510 -0.032 0.000 1.106 188 N CA -0.776 52.254 53.050 -0.033 0.000 0.778 188 N CB 2.086 40.552 38.487 -0.034 0.000 1.431 188 N HN 0.319 nan 8.380 nan 0.000 0.479 189 I N 1.699 122.257 120.570 -0.020 0.000 2.775 189 I HA -0.037 4.130 4.170 -0.005 0.000 0.290 189 I C 1.377 177.485 176.117 -0.015 0.000 1.203 189 I CA 0.280 61.571 61.300 -0.015 0.000 1.433 189 I CB -0.205 37.791 38.000 -0.006 0.000 1.354 189 I HN 0.255 nan 8.210 nan 0.000 0.579 190 R N 4.271 124.762 120.500 -0.016 0.000 2.640 190 R HA 0.039 4.376 4.340 -0.005 0.000 0.270 190 R C 0.260 176.569 176.300 0.015 0.000 1.024 190 R CA -0.001 56.095 56.100 -0.007 0.000 1.085 190 R CB 0.465 30.762 30.300 -0.006 0.000 0.963 190 R HN 0.568 nan 8.270 nan 0.000 0.426 191 E N 1.519 121.741 120.200 0.035 0.000 2.202 191 E HA 0.057 4.404 4.350 -0.005 0.000 0.272 191 E C -0.854 175.777 176.600 0.052 0.000 0.951 191 E CA -0.880 55.548 56.400 0.046 0.000 0.813 191 E CB 1.059 30.798 29.700 0.065 0.000 1.151 191 E HN 0.319 nan 8.360 nan 0.000 0.398 192 N N 2.727 121.454 118.700 0.044 0.000 2.399 192 N HA 0.120 4.857 4.740 -0.005 0.000 0.259 192 N C -1.632 173.910 175.510 0.053 0.000 1.160 192 N CA -0.065 53.011 53.050 0.043 0.000 0.946 192 N CB 0.683 39.191 38.487 0.034 0.000 1.156 192 N HN 0.143 nan 8.380 nan 0.000 0.489 193 V N 2.567 122.518 119.914 0.062 0.000 2.378 193 V HA 0.601 4.718 4.120 -0.005 0.000 0.288 193 V C 1.077 177.207 176.094 0.061 0.000 1.016 193 V CA -0.914 61.427 62.300 0.068 0.000 0.840 193 V CB 1.213 33.089 31.823 0.088 0.000 0.994 193 V HN 0.702 nan 8.190 nan 0.000 0.431 194 G N 4.914 113.748 108.800 0.058 0.000 2.537 194 G HA2 0.464 4.421 3.960 -0.005 0.000 0.273 194 G HA3 0.464 4.421 3.960 -0.005 0.000 0.273 194 G C -1.220 173.717 174.900 0.061 0.000 1.189 194 G CA -1.063 44.069 45.100 0.053 0.000 0.881 194 G HN 0.558 nan 8.290 nan 0.000 0.535 195 P HA -0.012 nan 4.420 nan 0.000 0.229 195 P C 1.533 178.874 177.300 0.069 0.000 1.160 195 P CA 0.693 63.829 63.100 0.059 0.000 0.777 195 P CB 0.420 32.148 31.700 0.048 0.000 0.814 196 S N -0.343 115.398 115.700 0.067 0.000 2.453 196 S HA -0.059 4.408 4.470 -0.005 0.000 0.231 196 S C 2.075 176.728 174.600 0.088 0.000 1.005 196 S CA 1.239 59.483 58.200 0.073 0.000 0.949 196 S CB -0.479 62.759 63.200 0.063 0.000 0.774 196 S HN 0.299 nan 8.310 nan 0.000 0.510 197 S N -0.077 115.681 115.700 0.096 0.000 2.427 197 S HA 0.332 4.799 4.470 -0.005 0.000 0.224 197 S C 0.435 175.159 174.600 0.207 0.000 1.047 197 S CA 0.126 58.403 58.200 0.128 0.000 0.953 197 S CB 0.058 63.322 63.200 0.106 0.000 0.824 197 S HN 0.305 nan 8.310 nan 0.000 0.502 198 M N 1.834 121.527 119.600 0.154 0.000 2.371 198 M HA 0.319 4.796 4.480 -0.005 0.000 0.287 198 M C -0.459 175.905 176.300 0.106 0.000 1.149 198 M CA -0.586 54.809 55.300 0.159 0.000 0.929 198 M CB 2.441 35.081 32.600 0.067 0.000 1.683 198 M HN 0.333 nan 8.290 nan 0.000 0.470 199 S N 1.404 117.160 115.700 0.094 0.000 2.580 199 S HA 0.345 4.812 4.470 -0.005 0.000 0.266 199 S C 1.168 175.790 174.600 0.037 0.000 1.354 199 S CA 0.075 58.307 58.200 0.054 0.000 1.008 199 S CB 0.989 64.208 63.200 0.032 0.000 0.898 199 S HN 0.808 nan 8.310 nan 0.000 0.555 200 A N 0.900 123.736 122.820 0.027 0.000 1.908 200 A HA -0.127 4.190 4.320 -0.005 0.000 0.218 200 A C 2.172 179.760 177.584 0.007 0.000 1.181 200 A CA 1.764 53.815 52.037 0.023 0.000 0.627 200 A CB -1.101 17.910 19.000 0.018 0.000 0.818 200 A HN 0.955 nan 8.150 nan 0.000 0.445 201 E N -0.605 119.583 120.200 -0.020 0.000 2.077 201 E HA -0.234 4.113 4.350 -0.005 0.000 0.193 201 E C 2.329 178.864 176.600 -0.109 0.000 0.989 201 E CA 1.418 57.780 56.400 -0.063 0.000 0.800 201 E CB -0.199 29.449 29.700 -0.086 0.000 0.746 201 E HN 0.761 nan 8.360 nan 0.000 0.452 202 Q N 0.366 120.097 119.800 -0.114 0.000 2.050 202 Q HA -0.178 4.158 4.340 -0.005 0.000 0.202 202 Q C 2.298 178.343 176.000 0.075 0.000 0.980 202 Q CA 1.011 56.727 55.803 -0.144 0.000 0.840 202 Q CB -0.128 28.598 28.738 -0.019 0.000 0.898 202 Q HN 0.161 nan 8.270 nan 0.000 0.424 203 L N 1.267 122.549 121.223 0.098 0.000 2.017 203 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 203 L C 2.217 179.190 176.870 0.172 0.000 1.073 203 L CA 1.894 56.843 54.840 0.182 0.000 0.745 203 L CB -0.381 41.752 42.059 0.123 0.000 0.894 203 L HN 0.043 nan 8.230 nan 0.000 0.432 204 K N -1.201 119.249 120.400 0.083 0.000 2.057 204 K HA -0.245 4.072 4.320 -0.005 0.000 0.207 204 K C 2.165 178.805 176.600 0.067 0.000 1.049 204 K CA 1.940 58.259 56.287 0.054 0.000 0.931 204 K CB -0.214 32.297 32.500 0.019 0.000 0.714 204 K HN 0.270 nan 8.250 nan 0.000 0.440 205 M N 0.417 120.058 119.600 0.069 0.000 2.117 205 M HA -0.103 4.374 4.480 -0.005 0.000 0.262 205 M C 1.752 178.210 176.300 0.264 0.000 1.065 205 M CA 1.365 56.732 55.300 0.112 0.000 1.114 205 M CB -0.583 32.017 32.600 0.001 0.000 1.361 205 M HN 0.254 nan 8.290 nan 0.000 0.408 206 F N 0.670 120.744 119.950 0.206 0.000 2.095 206 F HA -0.200 4.324 4.527 -0.005 0.000 0.298 206 F C 2.106 177.951 175.800 0.075 0.000 1.104 206 F CA 1.950 60.065 58.000 0.191 0.000 1.232 206 F CB -0.562 38.523 39.000 0.140 0.000 0.987 206 F HN 0.139 nan 8.300 nan 0.000 0.475 207 R N -0.147 120.283 120.500 -0.116 0.000 2.066 207 R HA -0.018 4.318 4.340 -0.005 0.000 0.232 207 R C 2.673 178.890 176.300 -0.137 0.000 1.131 207 R CA 1.137 57.097 56.100 -0.234 0.000 0.955 207 R CB -1.300 28.941 30.300 -0.099 0.000 0.851 207 R HN 0.466 nan 8.270 nan 0.000 0.432 208 G N 1.421 110.196 108.800 -0.042 0.000 2.529 208 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.219 208 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.219 208 G C 1.199 176.087 174.900 -0.020 0.000 1.177 208 G CA 0.735 45.825 45.100 -0.017 0.000 0.773 208 G HN 0.051 nan 8.290 nan 0.000 0.573 209 L N 0.579 121.808 121.223 0.010 0.000 2.017 209 L HA 0.036 4.373 4.340 -0.005 0.000 0.208 209 L C 2.722 179.560 176.870 -0.053 0.000 1.073 209 L CA 1.855 56.706 54.840 0.018 0.000 0.745 209 L CB -0.969 41.149 42.059 0.098 0.000 0.894 209 L HN 0.224 nan 8.230 nan 0.000 0.432 210 K N -0.274 120.033 120.400 -0.155 0.000 2.009 210 K HA -0.223 4.094 4.320 -0.005 0.000 0.210 210 K C 1.804 178.325 176.600 -0.130 0.000 1.049 210 K CA 1.545 57.712 56.287 -0.200 0.000 0.929 210 K CB -0.139 32.118 32.500 -0.406 0.000 0.714 210 K HN 0.265 nan 8.250 nan 0.000 0.440 211 E N -0.213 119.914 120.200 -0.122 0.000 2.520 211 E HA -0.125 4.222 4.350 -0.005 0.000 0.201 211 E C 0.308 176.877 176.600 -0.051 0.000 1.122 211 E CA 0.326 56.678 56.400 -0.080 0.000 0.896 211 E CB 0.174 29.831 29.700 -0.071 0.000 0.891 211 E HN 0.240 nan 8.360 nan 0.000 0.533 212 N N -0.629 118.043 118.700 -0.045 0.000 2.380 212 N HA 0.050 4.786 4.740 -0.005 0.000 0.227 212 N C -0.042 175.455 175.510 -0.022 0.000 1.139 212 N CA -0.128 52.908 53.050 -0.025 0.000 0.843 212 N CB 0.243 38.724 38.487 -0.010 0.000 1.327 212 N HN 0.017 nan 8.380 nan 0.000 0.470 219 S N 1.317 117.005 115.700 -0.021 0.000 2.419 219 S HA -0.001 4.466 4.470 -0.005 0.000 0.233 219 S C 1.707 176.310 174.600 0.006 0.000 1.016 219 S CA 1.694 59.895 58.200 0.001 0.000 0.974 219 S CB -0.448 62.758 63.200 0.009 0.000 0.786 219 S HN 0.493 nan 8.310 nan 0.000 0.492 220 V N 3.345 123.248 119.914 -0.018 0.000 2.255 220 V HA -0.005 4.112 4.120 -0.005 0.000 0.243 220 V C -0.330 175.746 176.094 -0.030 0.000 1.038 220 V CA 1.799 64.102 62.300 0.005 0.000 1.008 220 V CB -1.465 30.384 31.823 0.045 0.000 0.645 220 V HN 0.478 nan 8.190 nan 0.000 0.449 221 P HA -0.115 nan 4.420 nan 0.000 0.219 221 P C 1.575 178.908 177.300 0.055 0.000 1.150 221 P CA 1.940 64.893 63.100 -0.245 0.000 0.814 221 P CB -0.062 31.338 31.700 -0.501 0.000 0.787 222 A N 0.063 122.953 122.820 0.117 0.000 1.978 222 A HA -0.165 4.152 4.320 -0.005 0.000 0.220 222 A C 2.300 179.988 177.584 0.173 0.000 1.170 222 A CA 2.345 54.508 52.037 0.209 0.000 0.636 222 A CB -1.896 17.149 19.000 0.075 0.000 0.810 222 A HN 0.195 nan 8.150 nan 0.000 0.448 223 T N -0.551 114.063 114.554 0.100 0.000 2.821 223 T HA -0.083 4.264 4.350 -0.005 0.000 0.267 223 T C 1.877 176.646 174.700 0.114 0.000 1.046 223 T CA 1.364 63.521 62.100 0.095 0.000 1.139 223 T CB -0.364 68.556 68.868 0.085 0.000 0.871 223 T HN 0.176 nan 8.240 nan 0.000 0.454 224 V N 0.575 120.533 119.914 0.073 0.000 2.255 224 V HA -0.211 3.906 4.120 -0.005 0.000 0.247 224 V C 2.133 178.195 176.094 -0.052 0.000 1.051 224 V CA 1.699 64.013 62.300 0.023 0.000 1.018 224 V CB -0.800 30.970 31.823 -0.087 0.000 0.641 224 V HN 0.499 nan 8.190 nan 0.000 0.445 225 Y N 0.581 120.900 120.300 0.031 0.000 2.181 225 Y HA -0.149 4.398 4.550 -0.005 0.000 0.288 225 Y C 2.514 178.396 175.900 -0.030 0.000 1.146 225 Y CA 1.390 59.480 58.100 -0.017 0.000 1.164 225 Y CB -0.991 37.456 38.460 -0.021 0.000 0.982 225 Y HN 0.194 nan 8.280 nan 0.000 0.515 226 A N 0.057 122.969 122.820 0.154 0.000 1.930 226 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 226 A C 2.147 179.751 177.584 0.034 0.000 1.175 226 A CA 1.630 53.697 52.037 0.050 0.000 0.627 226 A CB -0.436 18.572 19.000 0.013 0.000 0.815 226 A HN 0.393 nan 8.150 nan 0.000 0.443 227 K N -0.563 119.913 120.400 0.127 0.000 2.167 227 K HA 0.113 4.430 4.320 -0.005 0.000 0.203 227 K C 1.785 178.575 176.600 0.316 0.000 1.052 227 K CA 0.756 57.195 56.287 0.252 0.000 0.956 227 K CB -0.246 32.537 32.500 0.471 0.000 0.735 227 K HN 0.436 nan 8.250 nan 0.000 0.451 228 L N 0.473 121.760 121.223 0.107 0.000 2.017 228 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 228 L C 2.547 179.394 176.870 -0.039 0.000 1.073 228 L CA 1.226 55.982 54.840 -0.139 0.000 0.745 228 L CB -0.510 41.354 42.059 -0.325 0.000 0.894 228 L HN 0.178 nan 8.230 nan 0.000 0.432 229 A N -0.250 122.549 122.820 -0.034 0.000 1.902 229 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 229 A C 2.251 179.793 177.584 -0.070 0.000 1.181 229 A CA 1.498 53.505 52.037 -0.051 0.000 0.623 229 A CB -0.611 18.358 19.000 -0.053 0.000 0.818 229 A HN 0.350 nan 8.150 nan 0.000 0.443 230 L N -2.024 119.120 121.223 -0.131 0.000 2.068 230 L HA -0.104 4.233 4.340 -0.005 0.000 0.204 230 L C 2.293 179.026 176.870 -0.228 0.000 1.076 230 L CA 1.489 56.174 54.840 -0.257 0.000 0.753 230 L CB -0.287 41.462 42.059 -0.517 0.000 0.910 230 L HN 0.560 nan 8.230 nan 0.000 0.439 231 H N -1.367 117.777 119.070 0.123 0.000 2.654 231 H HA 0.355 4.908 4.556 -0.005 0.000 0.264 231 H C 0.688 176.103 175.328 0.146 0.000 0.954 231 H CA 0.237 56.368 56.048 0.139 0.000 1.199 231 H CB 0.595 30.455 29.762 0.164 0.000 1.446 231 H HN 0.313 nan 8.280 nan 0.000 0.516 232 G N 0.792 109.710 108.800 0.196 0.000 2.650 232 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.686 232 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.686 232 G C -0.789 174.174 174.900 0.105 0.000 1.205 232 G CA -0.824 44.346 45.100 0.117 0.000 0.781 232 G HN 0.158 nan 8.290 nan 0.000 0.648 233 I N 2.436 123.007 120.570 0.003 0.000 2.416 233 I HA 0.257 4.424 4.170 -0.005 0.000 0.288 233 I C -1.637 174.494 176.117 0.023 0.000 1.051 233 I CA -1.732 59.528 61.300 -0.066 0.000 1.375 233 I CB 1.342 39.298 38.000 -0.074 0.000 1.407 233 I HN 0.220 nan 8.210 nan 0.000 0.516 234 P HA -0.026 nan 4.420 nan 0.000 0.269 234 P C 0.519 177.845 177.300 0.044 0.000 1.209 234 P CA -0.142 63.014 63.100 0.094 0.000 0.776 234 P CB 0.676 32.460 31.700 0.141 0.000 0.876 235 D N 2.589 123.015 120.400 0.043 0.000 2.123 235 D HA -0.147 4.490 4.640 -0.005 0.000 0.196 235 D C 1.869 178.184 176.300 0.024 0.000 0.992 235 D CA 1.894 55.911 54.000 0.028 0.000 0.833 235 D CB -0.346 40.469 40.800 0.027 0.000 0.954 235 D HN 0.539 nan 8.370 nan 0.000 0.455 236 G N 0.334 109.151 108.800 0.029 0.000 2.498 236 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.219 236 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.219 236 G C 1.566 176.477 174.900 0.020 0.000 1.119 236 G CA 1.167 46.281 45.100 0.024 0.000 0.766 236 G HN 0.387 nan 8.290 nan 0.000 0.552 237 V N -2.097 117.827 119.914 0.016 0.000 3.427 237 V HA 0.316 4.433 4.120 -0.005 0.000 0.305 237 V C 0.379 176.476 176.094 0.005 0.000 1.412 237 V CA -0.784 61.519 62.300 0.004 0.000 1.086 237 V CB -0.618 31.195 31.823 -0.017 0.000 0.964 237 V HN 0.114 nan 8.190 nan 0.000 0.439 238 N N 2.194 120.899 118.700 0.009 0.000 2.458 238 N HA 0.394 5.131 4.740 -0.005 0.000 0.258 238 N C 1.428 176.950 175.510 0.020 0.000 1.219 238 N CA 1.926 54.981 53.050 0.009 0.000 0.902 238 N CB 0.814 39.306 38.487 0.008 0.000 1.076 238 N HN 0.711 nan 8.380 nan 0.000 0.455 239 G N 1.440 110.257 108.800 0.028 0.000 2.205 239 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.261 239 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.261 239 G C 0.059 174.996 174.900 0.061 0.000 0.980 239 G CA 0.449 45.568 45.100 0.031 0.000 0.632 239 G HN 0.654 nan 8.290 nan 0.000 0.533 240 Q N -1.093 118.749 119.800 0.070 0.000 2.169 240 Q HA 0.672 5.009 4.340 -0.005 0.000 0.234 240 Q C -0.786 175.316 176.000 0.170 0.000 0.980 240 Q CA -0.986 54.876 55.803 0.098 0.000 0.941 240 Q CB 1.533 30.303 28.738 0.053 0.000 1.199 240 Q HN 0.414 nan 8.270 nan 0.000 0.496 241 Y N 0.690 121.013 120.300 0.038 0.000 2.376 241 Y HA 0.631 5.178 4.550 -0.005 0.000 0.340 241 Y C -1.867 174.053 175.900 0.033 0.000 0.965 241 Y CA -0.772 57.355 58.100 0.046 0.000 1.078 241 Y CB 0.752 39.240 38.460 0.047 0.000 1.193 241 Y HN 0.477 nan 8.280 nan 0.000 0.452 242 L N 4.320 125.240 121.223 -0.505 0.000 2.465 242 L HA 0.460 4.797 4.340 -0.005 0.000 0.257 242 L C -0.357 176.256 176.870 -0.428 0.000 0.988 242 L CA -1.150 53.436 54.840 -0.424 0.000 0.827 242 L CB 2.599 44.542 42.059 -0.192 0.000 1.397 242 L HN 0.594 nan 8.230 nan 0.000 0.410 243 S N -0.263 115.244 115.700 -0.323 0.000 2.579 243 S HA 0.035 4.502 4.470 -0.005 0.000 0.275 243 S C 0.700 175.210 174.600 -0.151 0.000 1.345 243 S CA -0.323 57.781 58.200 -0.160 0.000 1.031 243 S CB 0.451 63.558 63.200 -0.155 0.000 0.892 243 S HN 0.679 nan 8.310 nan 0.000 0.529 244 Y N 1.800 122.021 120.300 -0.132 0.000 2.403 244 Y HA -0.092 4.455 4.550 -0.005 0.000 0.291 244 Y C 1.186 177.027 175.900 -0.097 0.000 1.143 244 Y CA 1.354 59.354 58.100 -0.166 0.000 1.257 244 Y CB -0.560 37.795 38.460 -0.175 0.000 0.984 244 Y HN 0.651 nan 8.280 nan 0.000 0.550 245 N N 0.320 118.356 118.700 -1.106 0.000 2.295 245 N HA 0.045 4.781 4.740 -0.005 0.000 0.221 245 N C -1.127 174.153 175.510 -0.384 0.000 1.129 245 N CA -0.062 52.467 53.050 -0.868 0.000 0.836 245 N CB -0.434 37.451 38.487 -1.004 0.000 1.040 245 N HN 0.465 nan 8.380 nan 0.000 0.494 246 D N 0.544 120.782 120.400 -0.271 0.000 2.389 246 D HA 0.184 4.821 4.640 -0.005 0.000 0.247 246 D C -1.442 174.792 176.300 -0.110 0.000 1.128 246 D CA -1.774 52.128 54.000 -0.164 0.000 0.884 246 D CB 1.411 42.129 40.800 -0.138 0.000 1.194 246 D HN -0.064 nan 8.370 nan 0.000 0.441 247 P HA -0.109 nan 4.420 nan 0.000 0.219 247 P C 0.677 177.968 177.300 -0.015 0.000 1.146 247 P CA 1.053 64.124 63.100 -0.049 0.000 0.808 247 P CB 0.091 31.766 31.700 -0.041 0.000 0.779 248 A N -0.934 121.879 122.820 -0.012 0.000 2.125 248 A HA -0.100 4.216 4.320 -0.005 0.000 0.219 248 A C 1.796 179.434 177.584 0.091 0.000 1.156 248 A CA 1.123 53.176 52.037 0.027 0.000 0.671 248 A CB -1.265 17.740 19.000 0.009 0.000 0.794 248 A HN 0.203 nan 8.150 nan 0.000 0.459 249 L N -1.462 119.806 121.223 0.074 0.000 2.667 249 L HA 0.170 4.507 4.340 -0.005 0.000 0.232 249 L C 2.498 179.490 176.870 0.202 0.000 1.138 249 L CA 0.332 55.293 54.840 0.202 0.000 0.921 249 L CB -0.268 41.825 42.059 0.056 0.000 1.180 249 L HN 0.356 nan 8.230 nan 0.000 0.487 250 A N 0.650 123.514 122.820 0.073 0.000 1.971 250 A HA -0.273 4.044 4.320 -0.005 0.000 0.222 250 A C 1.708 179.277 177.584 -0.025 0.000 1.182 250 A CA 2.281 54.326 52.037 0.014 0.000 0.649 250 A CB -0.363 18.627 19.000 -0.017 0.000 0.818 250 A HN 0.374 nan 8.150 nan 0.000 0.458 251 D N -1.689 118.644 120.400 -0.111 0.000 2.363 251 D HA 0.067 4.704 4.640 -0.005 0.000 0.226 251 D C 0.572 176.543 176.300 -0.549 0.000 1.020 251 D CA 0.535 54.319 54.000 -0.361 0.000 0.892 251 D CB -0.197 40.290 40.800 -0.520 0.000 0.900 251 D HN 0.583 nan 8.370 nan 0.000 0.531 252 F N -0.414 119.541 119.950 0.008 0.000 2.678 252 F HA 0.204 4.728 4.527 -0.005 0.000 0.305 252 F C 1.175 176.993 175.800 0.030 0.000 1.090 252 F CA -0.286 57.732 58.000 0.030 0.000 1.272 252 F CB 0.035 39.045 39.000 0.017 0.000 1.060 252 F HN -0.206 nan 8.300 nan 0.000 0.576 253 M N 0.808 120.480 119.600 0.121 0.000 2.198 253 M HA 0.222 4.699 4.480 -0.005 0.000 0.315 253 M C -1.746 174.595 176.300 0.069 0.000 1.134 253 M CA -1.703 53.657 55.300 0.100 0.000 1.171 253 M CB -0.229 32.411 32.600 0.067 0.000 1.413 253 M HN -0.199 nan 8.290 nan 0.000 0.467 254 P HA 0.000 nan 4.420 nan 0.000 0.216 254 P CA 0.000 63.131 63.100 0.052 0.000 0.800 254 P CB 0.000 31.730 31.700 0.051 0.000 0.726