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 1mn7_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPWF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRSIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.078 176.094 -0.027 0.000 1.182 6 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 6 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 7 N N 2.632 121.265 118.700 -0.112 0.000 2.501 7 N HA 0.040 4.782 4.740 0.003 0.000 0.195 7 N C 0.915 176.352 175.510 -0.121 0.000 1.213 7 N CA 0.234 53.164 53.050 -0.201 0.000 0.864 7 N CB 0.413 38.462 38.487 -0.729 0.000 0.999 7 N HN 0.656 nan 8.380 nan 0.000 0.454 8 K N 0.596 120.959 120.400 -0.060 0.000 2.372 8 K HA 0.077 4.398 4.320 0.003 0.000 0.200 8 K C 0.419 177.021 176.600 0.003 0.000 1.022 8 K CA -0.166 56.103 56.287 -0.029 0.000 1.125 8 K CB 0.638 33.117 32.500 -0.035 0.000 0.855 8 K HN 0.272 nan 8.250 nan 0.000 0.524 9 E N 1.676 121.889 120.200 0.022 0.000 2.418 9 E HA 0.007 4.358 4.350 0.003 0.000 0.261 9 E C -0.514 176.098 176.600 0.019 0.000 1.070 9 E CA 0.365 56.780 56.400 0.025 0.000 0.931 9 E CB 0.624 30.348 29.700 0.041 0.000 0.954 9 E HN 0.066 nan 8.360 nan 0.000 0.439 10 R N 1.232 121.734 120.500 0.003 0.000 2.808 10 R HA 0.476 4.818 4.340 0.003 0.000 0.272 10 R C -1.052 175.239 176.300 -0.016 0.000 0.995 10 R CA -0.816 55.278 56.100 -0.011 0.000 0.917 10 R CB 2.353 32.647 30.300 -0.010 0.000 1.217 10 R HN 0.528 nan 8.270 nan 0.000 0.471 11 T N 0.531 115.067 114.554 -0.030 0.000 2.868 11 T HA 0.486 4.838 4.350 0.003 0.000 0.306 11 T C -1.896 172.816 174.700 0.021 0.000 1.224 11 T CA -0.580 61.513 62.100 -0.011 0.000 1.012 11 T CB 1.135 69.953 68.868 -0.083 0.000 1.221 11 T HN 0.389 nan 8.240 nan 0.000 0.499 12 F N 4.546 124.451 119.950 -0.076 0.000 2.411 12 F HA 0.744 5.272 4.527 0.003 0.000 0.352 12 F C -1.684 174.040 175.800 -0.128 0.000 1.123 12 F CA -0.806 57.138 58.000 -0.092 0.000 1.044 12 F CB 0.625 39.595 39.000 -0.049 0.000 1.135 12 F HN 0.332 nan 8.300 nan 0.000 0.461 13 L N 5.940 126.606 121.223 -0.929 0.000 2.346 13 L HA 0.819 5.161 4.340 0.003 0.000 0.276 13 L C -0.693 175.529 176.870 -1.079 0.000 1.006 13 L CA -1.005 53.376 54.840 -0.765 0.000 0.817 13 L CB 1.643 43.423 42.059 -0.465 0.000 1.272 13 L HN 0.757 nan 8.230 nan 0.000 0.421 14 A N 2.369 124.746 122.820 -0.737 0.000 2.408 14 A HA 0.658 4.980 4.320 0.003 0.000 0.295 14 A C -0.992 176.444 177.584 -0.246 0.000 1.040 14 A CA -0.635 51.046 52.037 -0.595 0.000 0.707 14 A CB 1.728 20.300 19.000 -0.713 0.000 1.235 14 A HN 0.682 nan 8.150 nan 0.000 0.418 15 V N 3.040 122.860 119.914 -0.157 0.000 2.368 15 V HA 0.416 4.537 4.120 0.003 0.000 0.266 15 V C 0.237 176.316 176.094 -0.025 0.000 1.045 15 V CA -0.835 61.434 62.300 -0.052 0.000 0.899 15 V CB 0.259 32.065 31.823 -0.027 0.000 1.006 15 V HN 0.783 nan 8.190 nan 0.000 0.470 16 K N 5.519 125.941 120.400 0.036 0.000 2.339 16 K HA 0.110 4.432 4.320 0.003 0.000 0.260 16 K C -1.734 174.884 176.600 0.030 0.000 0.989 16 K CA -1.247 55.090 56.287 0.083 0.000 0.888 16 K CB -0.395 32.252 32.500 0.245 0.000 0.983 16 K HN 0.386 nan 8.250 nan 0.000 0.515 17 P HA -0.220 nan 4.420 nan 0.000 0.216 17 P C 0.793 178.089 177.300 -0.006 0.000 1.150 17 P CA 1.709 64.705 63.100 -0.173 0.000 0.843 17 P CB 0.060 31.417 31.700 -0.573 0.000 0.787 18 D N -1.123 119.393 120.400 0.194 0.000 2.097 18 D HA -0.115 4.527 4.640 0.003 0.000 0.197 18 D C 2.290 178.641 176.300 0.086 0.000 0.984 18 D CA 1.718 55.845 54.000 0.212 0.000 0.826 18 D CB -1.646 39.328 40.800 0.290 0.000 0.973 18 D HN 0.129 nan 8.370 nan 0.000 0.460 19 G N 1.124 109.965 108.800 0.069 0.000 2.513 19 G HA2 -0.269 3.693 3.960 0.003 0.000 0.219 19 G HA3 -0.269 3.693 3.960 0.003 0.000 0.219 19 G C 1.923 176.809 174.900 -0.024 0.000 1.160 19 G CA 1.917 47.020 45.100 0.004 0.000 0.767 19 G HN 0.326 nan 8.290 nan 0.000 0.571 20 V N 1.448 121.354 119.914 -0.013 0.000 2.358 20 V HA -0.075 4.046 4.120 0.003 0.000 0.246 20 V C 3.307 179.390 176.094 -0.019 0.000 1.047 20 V CA 1.935 64.222 62.300 -0.022 0.000 1.035 20 V CB -0.995 30.815 31.823 -0.022 0.000 0.658 20 V HN 0.486 nan 8.190 nan 0.000 0.452 21 A N 0.279 123.096 122.820 -0.005 0.000 1.972 21 A HA -0.191 4.130 4.320 0.003 0.000 0.219 21 A C 2.268 179.850 177.584 -0.004 0.000 1.169 21 A CA 1.548 53.586 52.037 0.002 0.000 0.635 21 A CB -0.450 18.565 19.000 0.025 0.000 0.810 21 A HN 0.561 nan 8.150 nan 0.000 0.446 22 R N -0.917 119.575 120.500 -0.014 0.000 2.310 22 R HA 0.220 4.562 4.340 0.003 0.000 0.202 22 R C 0.971 177.230 176.300 -0.068 0.000 0.933 22 R CA 0.382 56.461 56.100 -0.036 0.000 1.054 22 R CB -0.226 30.047 30.300 -0.045 0.000 0.985 22 R HN 0.590 nan 8.270 nan 0.000 0.489 23 G N 1.593 110.358 108.800 -0.058 0.000 2.350 23 G HA2 -0.226 3.736 3.960 0.003 0.000 0.298 23 G HA3 -0.226 3.736 3.960 0.003 0.000 0.298 23 G C 0.144 174.978 174.900 -0.110 0.000 1.037 23 G CA -0.118 44.944 45.100 -0.064 0.000 1.074 23 G HN 0.195 nan 8.290 nan 0.000 0.511 24 L N -0.219 120.919 121.223 -0.142 0.000 2.766 24 L HA 0.264 4.606 4.340 0.003 0.000 0.242 24 L C 2.458 179.251 176.870 -0.128 0.000 1.136 24 L CA 0.524 55.228 54.840 -0.227 0.000 0.933 24 L CB 0.707 42.547 42.059 -0.364 0.000 1.241 24 L HN 0.226 nan 8.230 nan 0.000 0.522 25 V N 0.216 120.091 119.914 -0.066 0.000 2.233 25 V HA -0.265 3.856 4.120 0.003 0.000 0.247 25 V C 2.505 178.603 176.094 0.006 0.000 1.050 25 V CA 2.362 64.650 62.300 -0.020 0.000 1.010 25 V CB -1.253 30.564 31.823 -0.010 0.000 0.637 25 V HN 0.553 nan 8.190 nan 0.000 0.444 26 G N -0.474 108.325 108.800 -0.001 0.000 2.442 26 G HA2 -0.332 3.630 3.960 0.003 0.000 0.219 26 G HA3 -0.332 3.630 3.960 0.003 0.000 0.219 26 G C 1.483 176.397 174.900 0.024 0.000 1.141 26 G CA 1.124 46.236 45.100 0.020 0.000 0.763 26 G HN 0.579 nan 8.290 nan 0.000 0.554 27 E N 0.716 120.909 120.200 -0.012 0.000 2.085 27 E HA -0.121 4.231 4.350 0.003 0.000 0.194 27 E C 2.352 178.972 176.600 0.035 0.000 0.994 27 E CA 1.063 57.462 56.400 -0.002 0.000 0.801 27 E CB -0.388 29.260 29.700 -0.086 0.000 0.743 27 E HN 0.525 nan 8.360 nan 0.000 0.453 28 I N 0.191 120.784 120.570 0.038 0.000 2.133 28 I HA -0.236 3.936 4.170 0.003 0.000 0.238 28 I C 2.433 178.666 176.117 0.193 0.000 1.074 28 I CA 1.160 62.526 61.300 0.110 0.000 1.342 28 I CB -0.326 37.752 38.000 0.130 0.000 1.053 28 I HN 0.155 nan 8.210 nan 0.000 0.404 29 I N 1.004 121.701 120.570 0.213 0.000 2.185 29 I HA -0.363 3.808 4.170 0.003 0.000 0.246 29 I C 2.717 178.974 176.117 0.233 0.000 1.088 29 I CA 1.599 63.081 61.300 0.302 0.000 1.347 29 I CB -0.555 37.579 38.000 0.224 0.000 1.041 29 I HN 0.261 nan 8.210 nan 0.000 0.415 30 A N 0.514 123.408 122.820 0.124 0.000 1.969 30 A HA -0.158 4.164 4.320 0.003 0.000 0.218 30 A C 2.378 179.969 177.584 0.011 0.000 1.169 30 A CA 1.117 53.197 52.037 0.072 0.000 0.635 30 A CB -0.451 18.576 19.000 0.046 0.000 0.810 30 A HN 0.331 nan 8.150 nan 0.000 0.445 31 R N -1.747 118.724 120.500 -0.048 0.000 2.073 31 R HA -0.138 4.204 4.340 0.003 0.000 0.234 31 R C 1.888 178.024 176.300 -0.273 0.000 1.134 31 R CA 1.800 57.785 56.100 -0.190 0.000 0.952 31 R CB -0.470 29.642 30.300 -0.313 0.000 0.850 31 R HN 0.651 nan 8.270 nan 0.000 0.433 32 Y N 1.065 121.282 120.300 -0.137 0.000 2.314 32 Y HA -0.109 4.442 4.550 0.002 0.000 0.293 32 Y C 2.147 177.946 175.900 -0.168 0.000 1.129 32 Y CA 1.030 58.960 58.100 -0.284 0.000 1.201 32 Y CB -0.113 37.772 38.460 -0.959 0.000 0.999 32 Y HN 0.136 nan 8.280 nan 0.000 0.541 33 E N 0.211 120.450 120.200 0.065 0.000 2.072 33 E HA -0.183 4.168 4.350 0.003 0.000 0.191 33 E C 1.998 178.608 176.600 0.017 0.000 0.985 33 E CA 1.066 57.530 56.400 0.107 0.000 0.801 33 E CB -0.127 29.652 29.700 0.131 0.000 0.750 33 E HN 0.447 nan 8.360 nan 0.000 0.452 34 K N 0.933 121.318 120.400 -0.025 0.000 2.063 34 K HA -0.188 4.134 4.320 0.003 0.000 0.208 34 K C 2.143 178.674 176.600 -0.116 0.000 1.048 34 K CA 1.092 57.342 56.287 -0.062 0.000 0.928 34 K CB -0.108 32.350 32.500 -0.069 0.000 0.713 34 K HN -0.138 nan 8.250 nan 0.000 0.442 35 K N -0.042 120.268 120.400 -0.150 0.000 2.211 35 K HA -0.142 4.180 4.320 0.003 0.000 0.204 35 K C 1.010 177.358 176.600 -0.421 0.000 1.047 35 K CA 1.623 57.745 56.287 -0.276 0.000 0.935 35 K CB -0.115 32.233 32.500 -0.252 0.000 0.728 35 K HN 0.384 nan 8.250 nan 0.000 0.452 36 G N -1.872 106.756 108.800 -0.286 0.000 2.168 36 G HA2 -0.182 3.780 3.960 0.003 0.000 0.197 36 G HA3 -0.182 3.780 3.960 0.003 0.000 0.197 36 G C -0.245 174.568 174.900 -0.146 0.000 0.997 36 G CA -0.188 44.766 45.100 -0.242 0.000 0.658 36 G HN 0.115 nan 8.290 nan 0.000 0.513 37 F N 0.724 120.711 119.950 0.062 0.000 2.399 37 F HA 0.585 5.114 4.527 0.004 0.000 0.342 37 F C 0.860 176.832 175.800 0.287 0.000 1.106 37 F CA -0.934 57.150 58.000 0.139 0.000 1.196 37 F CB 1.665 40.667 39.000 0.002 0.000 1.163 37 F HN -0.043 nan 8.300 nan 0.000 0.547 38 V N 5.015 125.252 119.914 0.539 0.000 2.394 38 V HA 0.198 4.320 4.120 0.003 0.000 0.282 38 V C -0.238 176.021 176.094 0.274 0.000 1.031 38 V CA -0.927 61.598 62.300 0.375 0.000 0.881 38 V CB 1.385 33.334 31.823 0.210 0.000 0.982 38 V HN 0.469 nan 8.190 nan 0.000 0.451 39 L N 6.775 128.044 121.223 0.078 0.000 2.500 39 L HA 0.174 4.515 4.340 0.003 0.000 0.272 39 L C 0.919 177.626 176.870 -0.271 0.000 1.149 39 L CA 0.734 55.299 54.840 -0.457 0.000 0.897 39 L CB 1.220 43.048 42.059 -0.386 0.000 1.178 39 L HN 0.645 nan 8.230 nan 0.000 0.473 40 V N 1.923 121.636 119.914 -0.335 0.000 3.528 40 V HA 0.688 4.810 4.120 0.003 0.000 0.294 40 V C 0.576 176.475 176.094 -0.324 0.000 1.404 40 V CA 0.484 62.642 62.300 -0.237 0.000 1.065 40 V CB -0.092 31.631 31.823 -0.168 0.000 0.904 40 V HN 0.812 nan 8.190 nan 0.000 0.435 41 G N 0.464 108.978 108.800 -0.476 0.000 2.768 41 G HA2 0.635 4.597 3.960 0.003 0.000 0.297 41 G HA3 0.635 4.597 3.960 0.003 0.000 0.297 41 G C -2.184 172.403 174.900 -0.522 0.000 1.430 41 G CA -0.416 44.307 45.100 -0.628 0.000 1.030 41 G HN 0.481 nan 8.290 nan 0.000 0.553 42 L N 1.102 122.231 121.223 -0.157 0.000 2.556 42 L HA 0.949 5.290 4.340 0.003 0.000 0.257 42 L C -1.193 175.824 176.870 0.244 0.000 0.955 42 L CA -0.647 54.231 54.840 0.063 0.000 0.850 42 L CB 2.247 44.273 42.059 -0.056 0.000 1.398 42 L HN 0.993 nan 8.230 nan 0.000 0.412 43 K N 2.570 123.105 120.400 0.225 0.000 2.774 43 K HA 0.364 4.685 4.320 0.003 0.000 0.283 43 K C -2.125 174.527 176.600 0.087 0.000 1.050 43 K CA -0.940 55.434 56.287 0.146 0.000 0.872 43 K CB 1.075 33.672 32.500 0.161 0.000 1.434 43 K HN 0.669 nan 8.250 nan 0.000 0.372 44 Q N 2.699 122.530 119.800 0.052 0.000 2.274 44 Q HA 0.762 5.104 4.340 0.003 0.000 0.260 44 Q C -1.167 174.851 176.000 0.031 0.000 0.974 44 Q CA -0.852 54.973 55.803 0.037 0.000 0.876 44 Q CB 1.370 30.121 28.738 0.021 0.000 1.297 44 Q HN 0.669 nan 8.270 nan 0.000 0.446 45 L N -0.489 120.758 121.223 0.040 0.000 2.838 45 L HA 0.703 5.045 4.340 0.003 0.000 0.266 45 L C -1.578 175.308 176.870 0.025 0.000 1.040 45 L CA -1.252 53.602 54.840 0.024 0.000 0.906 45 L CB 1.629 43.699 42.059 0.018 0.000 1.501 45 L HN 0.349 nan 8.230 nan 0.000 0.407 46 V N 1.626 121.537 119.914 -0.006 0.000 2.294 46 V HA 0.410 4.532 4.120 0.003 0.000 0.272 46 V C -1.979 174.090 176.094 -0.041 0.000 1.027 46 V CA -1.311 60.977 62.300 -0.020 0.000 0.823 46 V CB 0.686 32.489 31.823 -0.033 0.000 1.030 46 V HN 0.672 nan 8.190 nan 0.000 0.457 47 P HA 0.033 nan 4.420 nan 0.000 0.266 47 P C 0.173 177.402 177.300 -0.117 0.000 1.180 47 P CA 0.593 63.631 63.100 -0.104 0.000 0.765 47 P CB 0.331 32.020 31.700 -0.019 0.000 0.806 48 T N 1.470 115.920 114.554 -0.172 0.000 2.936 48 T HA 0.184 4.535 4.350 0.003 0.000 0.282 48 T C 1.264 175.899 174.700 -0.109 0.000 1.003 48 T CA -0.685 61.339 62.100 -0.128 0.000 1.005 48 T CB 1.361 70.144 68.868 -0.141 0.000 1.097 48 T HN 0.308 nan 8.240 nan 0.000 0.532 49 K N 0.353 120.710 120.400 -0.073 0.000 2.026 49 K HA -0.138 4.183 4.320 0.003 0.000 0.208 49 K C 1.430 178.003 176.600 -0.045 0.000 1.048 49 K CA 1.465 57.723 56.287 -0.048 0.000 0.929 49 K CB -0.045 32.438 32.500 -0.030 0.000 0.713 49 K HN 0.437 nan 8.250 nan 0.000 0.439 50 D N 0.744 121.107 120.400 -0.061 0.000 2.149 50 D HA -0.179 4.462 4.640 0.003 0.000 0.198 50 D C 1.779 178.018 176.300 -0.102 0.000 0.990 50 D CA 0.757 54.720 54.000 -0.062 0.000 0.839 50 D CB -0.117 40.638 40.800 -0.074 0.000 0.948 50 D HN 0.105 nan 8.370 nan 0.000 0.460 51 L N 0.923 122.036 121.223 -0.184 0.000 1.988 51 L HA -0.024 4.318 4.340 0.003 0.000 0.207 51 L C 2.168 178.912 176.870 -0.210 0.000 1.071 51 L CA 1.937 56.581 54.840 -0.328 0.000 0.744 51 L CB -1.030 40.699 42.059 -0.551 0.000 0.893 51 L HN -0.012 nan 8.230 nan 0.000 0.433 52 A N -0.990 121.764 122.820 -0.108 0.000 1.940 52 A HA -0.228 4.094 4.320 0.003 0.000 0.219 52 A C 2.148 179.846 177.584 0.190 0.000 1.176 52 A CA 1.872 53.962 52.037 0.088 0.000 0.631 52 A CB -0.651 18.404 19.000 0.092 0.000 0.814 52 A HN 0.643 nan 8.150 nan 0.000 0.446 53 E N -0.350 119.922 120.200 0.119 0.000 2.152 53 E HA -0.073 4.278 4.350 0.003 0.000 0.192 53 E C 2.100 178.853 176.600 0.254 0.000 0.983 53 E CA 1.111 57.659 56.400 0.247 0.000 0.818 53 E CB -0.057 29.759 29.700 0.194 0.000 0.758 53 E HN 0.587 nan 8.360 nan 0.000 0.467 54 S N -0.225 115.541 115.700 0.110 0.000 2.425 54 S HA -0.103 4.369 4.470 0.003 0.000 0.225 54 S C 1.686 176.314 174.600 0.048 0.000 1.024 54 S CA 0.663 58.891 58.200 0.046 0.000 0.951 54 S CB -0.131 63.042 63.200 -0.045 0.000 0.796 54 S HN 0.351 nan 8.310 nan 0.000 0.498 55 H N 0.244 119.309 119.070 -0.008 0.000 2.299 55 H HA -0.021 4.536 4.556 0.003 0.000 0.302 55 H C 0.561 175.848 175.328 -0.068 0.000 1.078 55 H CA 1.702 57.724 56.048 -0.042 0.000 1.323 55 H CB -0.097 29.665 29.762 -0.001 0.000 1.381 55 H HN 0.360 nan 8.280 nan 0.000 0.498 56 Y N -0.044 120.421 120.300 0.275 0.000 2.645 56 Y HA 0.376 4.928 4.550 0.003 0.000 0.307 56 Y C 1.829 177.878 175.900 0.248 0.000 1.151 56 Y CA 0.222 58.465 58.100 0.238 0.000 1.291 56 Y CB -0.282 38.446 38.460 0.446 0.000 1.135 56 Y HN 0.370 nan 8.280 nan 0.000 0.523 57 A N 0.034 123.001 122.820 0.244 0.000 2.076 57 A HA -0.263 4.059 4.320 0.003 0.000 0.220 57 A C 2.218 179.780 177.584 -0.036 0.000 1.160 57 A CA 1.828 53.926 52.037 0.102 0.000 0.653 57 A CB -0.398 18.626 19.000 0.040 0.000 0.801 57 A HN 0.589 nan 8.150 nan 0.000 0.455 58 E N -0.374 119.795 120.200 -0.052 0.000 2.160 58 E HA -0.233 4.119 4.350 0.003 0.000 0.195 58 E C 0.650 177.257 176.600 0.012 0.000 0.991 58 E CA 1.303 57.652 56.400 -0.084 0.000 0.810 58 E CB -0.192 29.401 29.700 -0.179 0.000 0.742 58 E HN 0.905 nan 8.360 nan 0.000 0.466 59 H N -0.892 118.212 119.070 0.057 0.000 2.488 59 H HA 0.175 4.732 4.556 0.003 0.000 0.294 59 H C 1.242 176.255 175.328 -0.525 0.000 1.088 59 H CA -0.368 55.632 56.048 -0.080 0.000 1.086 59 H CB 0.532 30.408 29.762 0.190 0.000 1.569 59 H HN 0.005 nan 8.280 nan 0.000 0.548 60 K N 1.898 121.903 120.400 -0.658 0.000 2.218 60 K HA -0.161 4.161 4.320 0.003 0.000 0.205 60 K C 1.063 177.201 176.600 -0.769 0.000 1.046 60 K CA 1.363 56.897 56.287 -1.256 0.000 0.933 60 K CB 0.172 32.273 32.500 -0.665 0.000 0.728 60 K HN 0.596 nan 8.250 nan 0.000 0.454 61 E N 0.935 120.874 120.200 -0.435 0.000 2.320 61 E HA 0.057 4.408 4.350 0.003 0.000 0.234 61 E C -0.700 175.691 176.600 -0.349 0.000 1.290 61 E CA -0.347 55.872 56.400 -0.300 0.000 1.545 61 E CB 0.284 29.871 29.700 -0.188 0.000 1.379 61 E HN -0.007 nan 8.360 nan 0.000 0.437 62 R N 1.620 121.821 120.500 -0.497 0.000 2.534 62 R HA 0.234 4.575 4.340 0.003 0.000 0.301 62 R C -1.881 174.038 176.300 -0.636 0.000 0.961 62 R CA -2.637 52.966 56.100 -0.828 0.000 0.871 62 R CB 1.274 30.481 30.300 -1.823 0.000 1.170 62 R HN 0.069 nan 8.270 nan 0.000 0.446 63 P HA -0.102 nan 4.420 nan 0.000 0.226 63 P C 0.368 177.633 177.300 -0.057 0.000 1.146 63 P CA 1.198 64.185 63.100 -0.188 0.000 0.773 63 P CB 0.177 31.832 31.700 -0.074 0.000 0.772 64 W N -3.346 118.002 121.300 0.080 0.000 2.846 64 W HA 0.313 4.974 4.660 0.003 0.000 0.391 64 W C 0.939 177.518 176.519 0.100 0.000 1.011 64 W CA -0.823 56.556 57.345 0.057 0.000 1.832 64 W CB -1.193 28.273 29.460 0.009 0.000 1.151 64 W HN -0.246 nan 8.180 nan 0.000 0.582 65 F N 3.265 123.150 119.950 -0.108 0.000 2.084 65 F HA 0.092 4.621 4.527 0.003 0.000 0.296 65 F C 2.358 178.225 175.800 0.112 0.000 1.111 65 F CA 2.876 60.871 58.000 -0.008 0.000 1.224 65 F CB -0.777 38.127 39.000 -0.160 0.000 0.991 65 F HN -0.104 nan 8.300 nan 0.000 0.471 66 G N -0.616 108.208 108.800 0.039 0.000 2.462 66 G HA2 -0.176 3.786 3.960 0.003 0.000 0.220 66 G HA3 -0.176 3.786 3.960 0.003 0.000 0.220 66 G C 1.860 176.746 174.900 -0.022 0.000 1.121 66 G CA 0.718 45.785 45.100 -0.055 0.000 0.758 66 G HN 0.657 nan 8.290 nan 0.000 0.559 67 G N 0.740 109.580 108.800 0.068 0.000 2.394 67 G HA2 -0.065 3.897 3.960 0.003 0.000 0.214 67 G HA3 -0.065 3.897 3.960 0.003 0.000 0.214 67 G C 1.688 176.648 174.900 0.101 0.000 1.176 67 G CA 0.913 46.070 45.100 0.096 0.000 0.786 67 G HN 0.387 nan 8.290 nan 0.000 0.533 68 L N 0.996 122.284 121.223 0.108 0.000 2.017 68 L HA -0.023 4.319 4.340 0.003 0.000 0.208 68 L C 2.919 179.836 176.870 0.078 0.000 1.073 68 L CA 1.523 56.418 54.840 0.092 0.000 0.745 68 L CB -0.658 41.439 42.059 0.063 0.000 0.894 68 L HN 0.079 nan 8.230 nan 0.000 0.432 69 V N -0.536 119.322 119.914 -0.093 0.000 2.255 69 V HA -0.327 3.795 4.120 0.003 0.000 0.247 69 V C 2.588 178.683 176.094 0.002 0.000 1.051 69 V CA 2.082 64.326 62.300 -0.095 0.000 1.018 69 V CB -1.001 30.644 31.823 -0.297 0.000 0.641 69 V HN 0.559 nan 8.190 nan 0.000 0.445 70 S N -0.417 115.291 115.700 0.013 0.000 2.383 70 S HA -0.207 4.265 4.470 0.003 0.000 0.229 70 S C 1.744 176.399 174.600 0.092 0.000 1.030 70 S CA 1.964 60.190 58.200 0.044 0.000 1.002 70 S CB -0.471 62.761 63.200 0.054 0.000 0.829 70 S HN 0.599 nan 8.310 nan 0.000 0.467 71 F N 2.511 122.465 119.950 0.006 0.000 2.098 71 F HA -0.012 4.516 4.527 0.003 0.000 0.294 71 F C 1.848 177.674 175.800 0.044 0.000 1.107 71 F CA 0.919 58.932 58.000 0.021 0.000 1.234 71 F CB -0.362 38.649 39.000 0.018 0.000 1.002 71 F HN 0.044 nan 8.300 nan 0.000 0.472 72 I N 0.780 121.362 120.570 0.019 0.000 2.315 72 I HA -0.257 3.914 4.170 0.003 0.000 0.251 72 I C 2.158 178.227 176.117 -0.080 0.000 1.125 72 I CA 2.054 63.342 61.300 -0.019 0.000 1.392 72 I CB -2.214 35.915 38.000 0.215 0.000 1.065 72 I HN 0.353 nan 8.210 nan 0.000 0.424 73 T N -2.784 111.733 114.554 -0.062 0.000 3.122 73 T HA 0.080 4.431 4.350 0.003 0.000 0.250 73 T C 1.647 176.292 174.700 -0.092 0.000 1.067 73 T CA 0.497 62.559 62.100 -0.064 0.000 0.966 73 T CB -0.257 68.586 68.868 -0.041 0.000 1.002 73 T HN 0.382 nan 8.240 nan 0.000 0.542 74 S N 0.441 116.046 115.700 -0.159 0.000 2.436 74 S HA 0.432 4.903 4.470 0.003 0.000 0.228 74 S C 1.125 175.643 174.600 -0.137 0.000 1.014 74 S CA 0.228 58.344 58.200 -0.140 0.000 0.950 74 S CB -0.221 62.880 63.200 -0.164 0.000 0.784 74 S HN 0.804 nan 8.310 nan 0.000 0.504 75 G N 0.994 109.685 108.800 -0.180 0.000 2.687 75 G HA2 0.598 4.560 3.960 0.003 0.000 0.291 75 G HA3 0.598 4.560 3.960 0.003 0.000 0.291 75 G C -3.393 171.449 174.900 -0.096 0.000 1.420 75 G CA -1.551 43.475 45.100 -0.123 0.000 0.796 75 G HN 0.097 nan 8.290 nan 0.000 0.485 76 P HA 0.335 nan 4.420 nan 0.000 0.268 76 P C -0.699 176.585 177.300 -0.027 0.000 1.208 76 P CA 0.008 63.090 63.100 -0.030 0.000 0.777 76 P CB 1.518 33.205 31.700 -0.021 0.000 0.875 77 V N 2.254 122.175 119.914 0.011 0.000 2.841 77 V HA 0.255 4.376 4.120 0.003 0.000 0.310 77 V C 0.120 176.226 176.094 0.019 0.000 1.090 77 V CA -0.894 61.417 62.300 0.017 0.000 0.930 77 V CB 2.396 34.268 31.823 0.081 0.000 1.014 77 V HN 0.485 nan 8.190 nan 0.000 0.425 78 V N 1.770 121.670 119.914 -0.023 0.000 2.328 78 V HA 0.936 5.058 4.120 0.003 0.000 0.278 78 V C 0.273 176.315 176.094 -0.087 0.000 1.021 78 V CA -0.521 61.766 62.300 -0.021 0.000 0.838 78 V CB 0.989 32.802 31.823 -0.016 0.000 0.999 78 V HN 1.069 nan 8.190 nan 0.000 0.447 79 A N 7.240 130.040 122.820 -0.033 0.000 2.301 79 A HA 0.921 5.243 4.320 0.003 0.000 0.298 79 A C -0.154 177.486 177.584 0.095 0.000 1.185 79 A CA -0.621 51.361 52.037 -0.092 0.000 0.830 79 A CB 0.644 19.691 19.000 0.078 0.000 1.112 79 A HN 0.997 nan 8.150 nan 0.000 0.508 80 M N 1.957 121.415 119.600 -0.236 0.000 2.572 80 M HA 0.571 5.053 4.480 0.003 0.000 0.299 80 M C -1.267 174.769 176.300 -0.440 0.000 1.205 80 M CA -0.783 54.324 55.300 -0.322 0.000 0.876 80 M CB 2.464 34.840 32.600 -0.375 0.000 1.728 80 M HN 0.249 nan 8.290 nan 0.000 0.458 81 V N 2.050 121.612 119.914 -0.587 0.000 2.525 81 V HA 0.565 4.687 4.120 0.003 0.000 0.299 81 V C -1.430 174.336 176.094 -0.547 0.000 1.034 81 V CA -0.470 61.562 62.300 -0.447 0.000 0.863 81 V CB 1.700 33.257 31.823 -0.443 0.000 0.999 81 V HN 0.618 nan 8.190 nan 0.000 0.423 82 F N 2.497 122.303 119.950 -0.239 0.000 2.508 82 F HA 0.610 5.138 4.527 0.002 0.000 0.325 82 F C 0.240 175.952 175.800 -0.148 0.000 1.090 82 F CA -0.548 57.338 58.000 -0.190 0.000 0.945 82 F CB 1.998 40.821 39.000 -0.294 0.000 1.156 82 F HN 0.502 nan 8.300 nan 0.000 0.463 83 E N 1.603 121.913 120.200 0.182 0.000 2.238 83 E HA 0.755 5.107 4.350 0.003 0.000 0.267 83 E C -0.657 176.127 176.600 0.306 0.000 0.887 83 E CA -0.713 55.771 56.400 0.139 0.000 0.769 83 E CB 2.142 31.889 29.700 0.078 0.000 1.187 83 E HN 0.861 nan 8.360 nan 0.000 0.416 84 G N 2.661 111.634 108.800 0.288 0.000 2.328 84 G HA2 0.025 3.987 3.960 0.003 0.000 0.299 84 G HA3 0.025 3.987 3.960 0.003 0.000 0.299 84 G C -1.438 173.715 174.900 0.422 0.000 1.435 84 G CA -1.018 44.385 45.100 0.504 0.000 0.865 84 G HN 0.501 nan 8.290 nan 0.000 0.601 85 K N 0.248 120.931 120.400 0.473 0.000 2.472 85 K HA 0.364 4.686 4.320 0.003 0.000 0.280 85 K C 1.384 178.187 176.600 0.339 0.000 1.028 85 K CA 1.136 57.627 56.287 0.339 0.000 1.045 85 K CB -0.085 32.649 32.500 0.390 0.000 0.902 85 K HN 2.045 nan 8.250 nan 0.000 0.478 86 G N 3.200 112.120 108.800 0.200 0.000 2.416 86 G HA2 -0.279 3.683 3.960 0.003 0.000 0.301 86 G HA3 -0.279 3.683 3.960 0.003 0.000 0.301 86 G C 0.636 175.620 174.900 0.140 0.000 0.985 86 G CA 0.562 45.752 45.100 0.151 0.000 0.934 86 G HN 0.589 nan 8.290 nan 0.000 0.513 87 V N -0.670 119.275 119.914 0.052 0.000 2.490 87 V HA -0.187 3.934 4.120 0.003 0.000 0.250 87 V C 2.710 178.649 176.094 -0.258 0.000 1.061 87 V CA 2.612 64.690 62.300 -0.370 0.000 1.064 87 V CB -0.115 31.345 31.823 -0.605 0.000 0.670 87 V HN 0.418 nan 8.190 nan 0.000 0.461 88 V N 0.794 120.648 119.914 -0.100 0.000 2.220 88 V HA -0.236 3.885 4.120 0.003 0.000 0.246 88 V C 2.840 178.923 176.094 -0.018 0.000 1.049 88 V CA 2.423 64.690 62.300 -0.055 0.000 1.003 88 V CB -1.471 30.346 31.823 -0.009 0.000 0.634 88 V HN 0.632 nan 8.190 nan 0.000 0.444 89 A N -0.894 121.936 122.820 0.018 0.000 1.969 89 A HA -0.188 4.134 4.320 0.003 0.000 0.218 89 A C 2.533 180.152 177.584 0.058 0.000 1.169 89 A CA 2.005 54.067 52.037 0.042 0.000 0.635 89 A CB -0.664 18.366 19.000 0.050 0.000 0.810 89 A HN 0.482 nan 8.150 nan 0.000 0.445 90 S N -0.215 115.530 115.700 0.076 0.000 2.355 90 S HA -0.029 4.443 4.470 0.003 0.000 0.222 90 S C 2.207 176.885 174.600 0.129 0.000 1.031 90 S CA 1.501 59.784 58.200 0.139 0.000 0.993 90 S CB -0.474 62.910 63.200 0.306 0.000 0.859 90 S HN 0.809 nan 8.310 nan 0.000 0.453 91 A N 2.093 124.944 122.820 0.051 0.000 1.940 91 A HA -0.088 4.234 4.320 0.003 0.000 0.219 91 A C 2.224 179.896 177.584 0.145 0.000 1.176 91 A CA 1.319 53.441 52.037 0.140 0.000 0.631 91 A CB -0.600 18.330 19.000 -0.116 0.000 0.814 91 A HN 0.417 nan 8.150 nan 0.000 0.446 92 R N -1.020 119.527 120.500 0.078 0.000 2.081 92 R HA -0.054 4.288 4.340 0.003 0.000 0.235 92 R C 2.019 178.364 176.300 0.075 0.000 1.131 92 R CA 1.231 57.377 56.100 0.076 0.000 0.960 92 R CB -1.403 28.933 30.300 0.061 0.000 0.856 92 R HN 0.515 nan 8.270 nan 0.000 0.436 93 L N 0.651 121.916 121.223 0.070 0.000 2.046 93 L HA -0.053 4.288 4.340 0.003 0.000 0.208 93 L C 2.174 179.068 176.870 0.040 0.000 1.077 93 L CA 1.660 56.531 54.840 0.052 0.000 0.747 93 L CB -0.381 41.709 42.059 0.052 0.000 0.896 93 L HN 0.131 nan 8.230 nan 0.000 0.432 94 M N -1.664 117.966 119.600 0.051 0.000 2.296 94 M HA -0.177 4.305 4.480 0.003 0.000 0.265 94 M C 2.103 178.410 176.300 0.012 0.000 1.064 94 M CA 1.500 56.794 55.300 -0.010 0.000 1.109 94 M CB -0.267 32.276 32.600 -0.096 0.000 1.396 94 M HN 0.247 nan 8.290 nan 0.000 0.430 95 I N -0.596 120.022 120.570 0.081 0.000 2.333 95 I HA -0.014 4.158 4.170 0.003 0.000 0.246 95 I C 1.528 177.680 176.117 0.059 0.000 1.106 95 I CA 1.057 62.414 61.300 0.096 0.000 1.411 95 I CB -0.196 37.876 38.000 0.121 0.000 1.082 95 I HN 0.497 nan 8.210 nan 0.000 0.420 96 G N 0.267 109.095 108.800 0.046 0.000 2.390 96 G HA2 -0.070 3.892 3.960 0.003 0.000 0.202 96 G HA3 -0.070 3.892 3.960 0.003 0.000 0.202 96 G C -0.551 174.369 174.900 0.033 0.000 1.210 96 G CA -0.181 44.935 45.100 0.028 0.000 1.271 96 G HN 0.390 nan 8.290 nan 0.000 0.543 97 V N -3.227 116.703 119.914 0.027 0.000 3.156 97 V HA 0.860 4.982 4.120 0.003 0.000 0.311 97 V C 1.461 177.571 176.094 0.026 0.000 1.208 97 V CA 0.874 63.190 62.300 0.027 0.000 1.063 97 V CB 0.843 32.675 31.823 0.015 0.000 1.098 97 V HN 1.232 nan 8.190 nan 0.000 0.452 98 T N 0.922 115.489 114.554 0.020 0.000 2.684 98 T HA -0.107 4.245 4.350 0.003 0.000 0.267 98 T C 0.940 175.627 174.700 -0.023 0.000 1.036 98 T CA 2.299 64.401 62.100 0.003 0.000 1.148 98 T CB -0.502 68.358 68.868 -0.013 0.000 0.863 98 T HN 0.802 nan 8.240 nan 0.000 0.436 99 N N 1.922 120.607 118.700 -0.024 0.000 2.411 99 N HA 0.151 4.892 4.740 0.003 0.000 0.259 99 N C -2.204 173.294 175.510 -0.020 0.000 1.103 99 N CA -2.283 50.746 53.050 -0.033 0.000 0.954 99 N CB 1.578 40.046 38.487 -0.033 0.000 1.085 99 N HN -0.069 nan 8.380 nan 0.000 0.485 100 P HA -0.121 nan 4.420 nan 0.000 0.216 100 P C 1.223 178.514 177.300 -0.015 0.000 1.150 100 P CA 0.634 63.730 63.100 -0.008 0.000 0.837 100 P CB 0.334 32.032 31.700 -0.003 0.000 0.786 101 L N -1.072 120.138 121.223 -0.021 0.000 2.275 101 L HA -0.041 4.301 4.340 0.003 0.000 0.215 101 L C 2.186 179.044 176.870 -0.021 0.000 1.119 101 L CA 1.496 56.323 54.840 -0.022 0.000 0.790 101 L CB -2.030 40.015 42.059 -0.023 0.000 0.919 101 L HN -0.057 nan 8.230 nan 0.000 0.443 102 A N -1.917 120.891 122.820 -0.019 0.000 2.081 102 A HA 0.064 4.385 4.320 0.003 0.000 0.214 102 A C 1.427 179.003 177.584 -0.015 0.000 1.158 102 A CA 0.090 52.117 52.037 -0.016 0.000 0.724 102 A CB -0.253 18.740 19.000 -0.013 0.000 0.826 102 A HN 0.313 nan 8.150 nan 0.000 0.463 103 S N 0.892 116.583 115.700 -0.014 0.000 2.549 103 S HA 0.443 4.915 4.470 0.003 0.000 0.286 103 S C 0.527 175.111 174.600 -0.027 0.000 1.314 103 S CA 0.034 58.226 58.200 -0.014 0.000 1.062 103 S CB 0.763 63.958 63.200 -0.008 0.000 0.865 103 S HN 0.667 nan 8.310 nan 0.000 0.498 104 A N 5.225 128.028 122.820 -0.028 0.000 2.351 104 A HA 0.511 4.832 4.320 0.003 0.000 0.257 104 A C -2.389 175.160 177.584 -0.057 0.000 1.087 104 A CA -1.507 50.508 52.037 -0.038 0.000 0.798 104 A CB -0.379 18.603 19.000 -0.030 0.000 1.033 104 A HN 0.482 nan 8.150 nan 0.000 0.488 105 P HA 0.293 nan 4.420 nan 0.000 0.267 105 P C 1.077 178.322 177.300 -0.092 0.000 1.200 105 P CA 1.804 64.848 63.100 -0.093 0.000 0.772 105 P CB 0.743 32.395 31.700 -0.080 0.000 0.855 106 G N 1.128 109.855 108.800 -0.121 0.000 2.279 106 G HA2 -0.223 3.739 3.960 0.003 0.000 0.223 106 G HA3 -0.223 3.739 3.960 0.003 0.000 0.223 106 G C 0.327 175.166 174.900 -0.102 0.000 1.015 106 G CA 0.236 45.273 45.100 -0.105 0.000 0.621 106 G HN 0.829 nan 8.290 nan 0.000 0.506 107 S N 0.498 116.144 115.700 -0.090 0.000 2.585 107 S HA 0.715 5.187 4.470 0.003 0.000 0.277 107 S C 1.619 176.183 174.600 -0.061 0.000 1.241 107 S CA -0.135 58.028 58.200 -0.061 0.000 1.041 107 S CB 1.660 64.841 63.200 -0.032 0.000 0.987 107 S HN 0.429 nan 8.310 nan 0.000 0.512 108 I N 1.495 122.069 120.570 0.007 0.000 2.087 108 I HA -0.269 3.903 4.170 0.003 0.000 0.240 108 I C 2.893 179.096 176.117 0.144 0.000 1.054 108 I CA 1.712 63.089 61.300 0.129 0.000 1.311 108 I CB -0.381 37.721 38.000 0.170 0.000 1.024 108 I HN 0.722 nan 8.210 nan 0.000 0.402 109 R N 0.491 121.046 120.500 0.091 0.000 2.115 109 R HA -0.059 4.283 4.340 0.003 0.000 0.230 109 R C 2.421 178.728 176.300 0.011 0.000 1.111 109 R CA 1.128 57.275 56.100 0.077 0.000 0.976 109 R CB -0.579 29.755 30.300 0.056 0.000 0.870 109 R HN 0.488 nan 8.270 nan 0.000 0.445 110 G N 1.174 109.953 108.800 -0.035 0.000 2.418 110 G HA2 -0.236 3.725 3.960 0.003 0.000 0.217 110 G HA3 -0.236 3.725 3.960 0.003 0.000 0.217 110 G C 0.863 175.675 174.900 -0.146 0.000 1.158 110 G CA 0.918 45.973 45.100 -0.075 0.000 0.771 110 G HN 0.217 nan 8.290 nan 0.000 0.545 111 D N -0.371 119.862 120.400 -0.279 0.000 2.271 111 D HA 0.072 4.713 4.640 0.003 0.000 0.206 111 D C 1.587 177.512 176.300 -0.626 0.000 0.967 111 D CA 0.525 54.199 54.000 -0.543 0.000 0.867 111 D CB 0.025 40.286 40.800 -0.898 0.000 0.960 111 D HN 0.407 nan 8.370 nan 0.000 0.509 112 F N 0.245 120.191 119.950 -0.006 0.000 2.740 112 F HA 0.326 4.855 4.527 0.002 0.000 0.304 112 F C 1.552 177.352 175.800 -0.001 0.000 1.098 112 F CA -0.357 57.642 58.000 -0.001 0.000 1.258 112 F CB 0.133 39.136 39.000 0.005 0.000 1.061 112 F HN -0.221 nan 8.300 nan 0.000 0.598 113 G N -0.303 108.585 108.800 0.145 0.000 2.471 113 G HA2 0.529 4.491 3.960 0.003 0.000 0.332 113 G HA3 0.529 4.491 3.960 0.003 0.000 0.332 113 G C -0.023 174.895 174.900 0.030 0.000 1.176 113 G CA -0.262 44.888 45.100 0.083 0.000 0.949 113 G HN -0.093 nan 8.290 nan 0.000 0.488 114 V N -0.553 119.368 119.914 0.012 0.000 3.264 114 V HA 0.187 4.309 4.120 0.003 0.000 0.262 114 V C -0.451 175.626 176.094 -0.028 0.000 1.616 114 V CA 0.240 62.535 62.300 -0.008 0.000 1.033 114 V CB 1.100 32.920 31.823 -0.005 0.000 0.865 114 V HN 0.628 nan 8.190 nan 0.000 0.420 115 D N 0.191 120.567 120.400 -0.039 0.000 2.505 115 D HA 0.368 5.009 4.640 0.003 0.000 0.249 115 D C 0.967 177.209 176.300 -0.096 0.000 1.082 115 D CA -0.183 53.774 54.000 -0.072 0.000 0.839 115 D CB 2.614 43.362 40.800 -0.086 0.000 1.317 115 D HN -0.113 nan 8.370 nan 0.000 0.497 116 V N 3.381 123.224 119.914 -0.119 0.000 2.568 116 V HA -0.092 4.030 4.120 0.003 0.000 0.253 116 V C 2.248 178.223 176.094 -0.198 0.000 1.072 116 V CA 2.130 64.339 62.300 -0.151 0.000 1.084 116 V CB -0.596 31.108 31.823 -0.198 0.000 0.676 116 V HN 0.722 nan 8.190 nan 0.000 0.469 117 G N -0.244 108.418 108.800 -0.229 0.000 2.572 117 G HA2 -0.078 3.884 3.960 0.003 0.000 0.216 117 G HA3 -0.078 3.884 3.960 0.003 0.000 0.216 117 G C 1.017 175.682 174.900 -0.391 0.000 1.133 117 G CA -0.074 44.833 45.100 -0.322 0.000 0.791 117 G HN 0.376 nan 8.290 nan 0.000 0.538 118 R N 0.938 121.297 120.500 -0.234 0.000 2.983 118 R HA 0.212 4.553 4.340 0.003 0.000 0.300 118 R C 0.875 177.157 176.300 -0.029 0.000 1.367 118 R CA -0.134 55.880 56.100 -0.144 0.000 1.564 118 R CB 0.249 30.489 30.300 -0.100 0.000 1.314 118 R HN 0.281 nan 8.270 nan 0.000 0.622 119 S N -0.501 115.196 115.700 -0.004 0.000 2.650 119 S HA 0.017 4.489 4.470 0.003 0.000 0.219 119 S C 1.314 175.966 174.600 0.086 0.000 0.960 119 S CA 0.001 58.224 58.200 0.038 0.000 0.925 119 S CB -0.494 62.726 63.200 0.033 0.000 0.775 119 S HN 0.461 nan 8.310 nan 0.000 0.525 120 I N -0.527 120.105 120.570 0.103 0.000 4.381 120 I HA -0.301 3.871 4.170 0.003 0.000 0.070 120 I C 0.384 176.556 176.117 0.093 0.000 0.586 120 I CA 1.994 63.354 61.300 0.100 0.000 1.055 120 I CB -0.965 37.096 38.000 0.102 0.000 0.943 120 I HN 0.644 nan 8.210 nan 0.000 0.171 121 I N -0.365 120.263 120.570 0.098 0.000 2.769 121 I HA 0.680 4.852 4.170 0.003 0.000 0.298 121 I C 0.058 176.229 176.117 0.090 0.000 1.128 121 I CA -0.255 61.089 61.300 0.073 0.000 1.031 121 I CB 2.041 40.090 38.000 0.081 0.000 1.235 121 I HN 0.138 nan 8.210 nan 0.000 0.423 122 G N 3.360 112.191 108.800 0.051 0.000 2.453 122 G HA2 0.785 4.747 3.960 0.003 0.000 0.323 122 G HA3 0.785 4.747 3.960 0.003 0.000 0.323 122 G C -1.069 173.849 174.900 0.030 0.000 1.198 122 G CA -0.761 44.407 45.100 0.113 0.000 0.959 122 G HN 0.968 nan 8.290 nan 0.000 0.482 123 G N -0.443 108.422 108.800 0.108 0.000 2.742 123 G HA2 0.495 4.457 3.960 0.003 0.000 0.296 123 G HA3 0.495 4.457 3.960 0.003 0.000 0.296 123 G C -0.326 174.648 174.900 0.125 0.000 1.436 123 G CA -0.436 44.699 45.100 0.058 0.000 0.928 123 G HN 0.766 nan 8.290 nan 0.000 0.520 124 S N 0.013 115.791 115.700 0.130 0.000 2.558 124 S HA 0.125 4.596 4.470 0.003 0.000 0.291 124 S C 0.843 175.487 174.600 0.073 0.000 1.306 124 S CA 0.849 59.114 58.200 0.108 0.000 1.056 124 S CB 0.891 64.151 63.200 0.101 0.000 0.836 124 S HN 0.780 nan 8.310 nan 0.000 0.504 125 D N -0.751 119.689 120.400 0.068 0.000 2.369 125 D HA 0.178 4.820 4.640 0.003 0.000 0.211 125 D C 0.232 176.561 176.300 0.049 0.000 1.077 125 D CA -0.171 53.868 54.000 0.066 0.000 0.842 125 D CB 0.118 40.969 40.800 0.085 0.000 0.947 125 D HN 0.397 nan 8.370 nan 0.000 0.509 126 S N -1.827 113.896 115.700 0.038 0.000 2.565 126 S HA 0.247 4.718 4.470 0.003 0.000 0.274 126 S C 0.516 175.131 174.600 0.025 0.000 1.144 126 S CA -0.651 57.567 58.200 0.031 0.000 0.849 126 S CB 1.239 64.457 63.200 0.029 0.000 1.103 126 S HN -0.185 nan 8.310 nan 0.000 0.455 127 V N 1.610 121.537 119.914 0.022 0.000 2.324 127 V HA -0.190 3.932 4.120 0.003 0.000 0.250 127 V C 2.517 178.622 176.094 0.017 0.000 1.060 127 V CA 2.644 64.956 62.300 0.019 0.000 1.042 127 V CB -1.236 30.598 31.823 0.018 0.000 0.650 127 V HN 0.919 nan 8.190 nan 0.000 0.450 128 E N 0.389 120.598 120.200 0.014 0.000 2.031 128 E HA -0.154 4.197 4.350 0.003 0.000 0.193 128 E C 2.456 179.057 176.600 0.003 0.000 0.994 128 E CA 1.730 58.135 56.400 0.008 0.000 0.800 128 E CB -0.609 29.096 29.700 0.007 0.000 0.752 128 E HN 0.529 nan 8.360 nan 0.000 0.447 129 S N 0.283 115.984 115.700 0.002 0.000 2.383 129 S HA -0.115 4.357 4.470 0.003 0.000 0.227 129 S C 1.997 176.595 174.600 -0.002 0.000 1.026 129 S CA 0.884 59.075 58.200 -0.014 0.000 0.981 129 S CB -0.306 62.886 63.200 -0.014 0.000 0.818 129 S HN 0.405 nan 8.310 nan 0.000 0.472 130 A N 2.454 125.291 122.820 0.028 0.000 1.877 130 A HA -0.146 4.175 4.320 0.003 0.000 0.216 130 A C 1.851 179.467 177.584 0.054 0.000 1.186 130 A CA 1.624 53.698 52.037 0.063 0.000 0.620 130 A CB -0.894 18.139 19.000 0.055 0.000 0.822 130 A HN 0.620 nan 8.150 nan 0.000 0.443 131 N N -1.143 117.576 118.700 0.032 0.000 2.205 131 N HA -0.177 4.565 4.740 0.003 0.000 0.186 131 N C 2.045 177.567 175.510 0.021 0.000 1.015 131 N CA 1.162 54.229 53.050 0.028 0.000 0.862 131 N CB -0.135 38.362 38.487 0.017 0.000 0.986 131 N HN 0.512 nan 8.380 nan 0.000 0.429 132 R N 1.424 121.925 120.500 0.002 0.000 2.062 132 R HA -0.045 4.297 4.340 0.003 0.000 0.226 132 R C 1.655 177.941 176.300 -0.023 0.000 1.125 132 R CA 1.128 57.218 56.100 -0.016 0.000 0.966 132 R CB 0.130 30.408 30.300 -0.037 0.000 0.861 132 R HN 0.231 nan 8.270 nan 0.000 0.433 133 E N 0.318 120.491 120.200 -0.045 0.000 2.077 133 E HA -0.173 4.178 4.350 0.003 0.000 0.193 133 E C 1.986 178.540 176.600 -0.077 0.000 0.989 133 E CA 1.453 57.788 56.400 -0.108 0.000 0.800 133 E CB -0.035 29.538 29.700 -0.212 0.000 0.746 133 E HN 0.371 nan 8.360 nan 0.000 0.452 134 I N 0.914 121.516 120.570 0.053 0.000 2.179 134 I HA -0.271 3.901 4.170 0.003 0.000 0.242 134 I C 2.469 178.718 176.117 0.220 0.000 1.088 134 I CA 1.035 62.467 61.300 0.220 0.000 1.357 134 I CB -0.332 37.773 38.000 0.175 0.000 1.051 134 I HN 0.095 nan 8.210 nan 0.000 0.409 135 A N 0.313 123.201 122.820 0.112 0.000 2.070 135 A HA -0.136 4.186 4.320 0.003 0.000 0.220 135 A C 2.331 179.941 177.584 0.044 0.000 1.159 135 A CA 1.224 53.308 52.037 0.079 0.000 0.656 135 A CB -0.572 18.449 19.000 0.036 0.000 0.800 135 A HN 0.436 nan 8.150 nan 0.000 0.453 136 L N -2.473 118.766 121.223 0.025 0.000 2.084 136 L HA -0.080 4.261 4.340 0.003 0.000 0.202 136 L C 2.341 179.117 176.870 -0.156 0.000 1.074 136 L CA 1.098 55.889 54.840 -0.082 0.000 0.757 136 L CB -0.186 41.809 42.059 -0.106 0.000 0.918 136 L HN 0.632 nan 8.230 nan 0.000 0.444 137 W N -1.057 120.108 121.300 -0.225 0.000 2.576 137 W HA 0.050 4.712 4.660 0.003 0.000 0.270 137 W C 0.299 176.549 176.519 -0.448 0.000 1.255 137 W CA -0.167 56.980 57.345 -0.330 0.000 1.314 137 W CB -0.005 29.225 29.460 -0.383 0.000 1.101 137 W HN -0.132 nan 8.180 nan 0.000 0.595 138 F N 0.569 120.627 119.950 0.180 0.000 2.532 138 F HA 0.382 4.911 4.527 0.004 0.000 0.321 138 F C 0.398 176.230 175.800 0.053 0.000 1.089 138 F CA -1.547 56.523 58.000 0.116 0.000 0.926 138 F CB 1.240 40.312 39.000 0.120 0.000 1.168 138 F HN -0.537 nan 8.300 nan 0.000 0.459 139 K N 3.143 123.676 120.400 0.221 0.000 2.118 139 K HA 0.278 4.600 4.320 0.003 0.000 0.264 139 K C -1.974 174.704 176.600 0.131 0.000 1.000 139 K CA -1.498 54.862 56.287 0.123 0.000 0.929 139 K CB 0.886 33.431 32.500 0.075 0.000 1.021 139 K HN 0.214 nan 8.250 nan 0.000 0.463 140 P HA -0.268 nan 4.420 nan 0.000 0.217 140 P C 0.822 178.150 177.300 0.047 0.000 1.151 140 P CA 1.342 64.475 63.100 0.055 0.000 0.849 140 P CB 0.159 31.880 31.700 0.035 0.000 0.787 141 E N 0.163 120.394 120.200 0.051 0.000 2.418 141 E HA -0.164 4.188 4.350 0.003 0.000 0.197 141 E C 1.048 177.680 176.600 0.053 0.000 1.026 141 E CA 1.073 57.498 56.400 0.042 0.000 0.862 141 E CB -0.660 29.061 29.700 0.036 0.000 0.799 141 E HN 0.408 nan 8.360 nan 0.000 0.518 142 E N 0.525 120.780 120.200 0.092 0.000 2.474 142 E HA 0.218 4.570 4.350 0.003 0.000 0.195 142 E C 0.013 176.629 176.600 0.027 0.000 1.039 142 E CA -0.174 56.297 56.400 0.118 0.000 0.881 142 E CB 0.407 30.281 29.700 0.288 0.000 0.970 142 E HN 0.193 nan 8.360 nan 0.000 0.486 143 L N 1.678 122.896 121.223 -0.009 0.000 2.295 143 L HA 0.253 4.595 4.340 0.003 0.000 0.285 143 L C -0.276 176.556 176.870 -0.064 0.000 1.035 143 L CA -1.089 53.698 54.840 -0.089 0.000 0.806 143 L CB 1.014 43.030 42.059 -0.073 0.000 1.214 143 L HN -0.021 nan 8.230 nan 0.000 0.426 144 L N 2.883 124.053 121.223 -0.088 0.000 2.513 144 L HA 0.019 4.361 4.340 0.003 0.000 0.272 144 L C 1.412 178.258 176.870 -0.040 0.000 1.187 144 L CA 0.750 55.556 54.840 -0.057 0.000 0.895 144 L CB 0.957 42.977 42.059 -0.064 0.000 1.147 144 L HN 0.863 nan 8.230 nan 0.000 0.483 145 T N 0.751 115.290 114.554 -0.024 0.000 2.739 145 T HA 0.005 4.356 4.350 0.003 0.000 0.249 145 T C 0.622 175.313 174.700 -0.015 0.000 1.050 145 T CA -0.127 61.963 62.100 -0.017 0.000 1.165 145 T CB -0.317 68.545 68.868 -0.010 0.000 0.872 145 T HN 0.367 nan 8.240 nan 0.000 0.411 146 E N 2.780 122.974 120.200 -0.011 0.000 2.406 146 E HA 0.248 4.599 4.350 0.003 0.000 0.247 146 E C -0.263 176.332 176.600 -0.008 0.000 1.160 146 E CA -0.079 56.316 56.400 -0.008 0.000 0.950 146 E CB 0.041 29.739 29.700 -0.004 0.000 0.993 146 E HN 0.549 nan 8.360 nan 0.000 0.472 147 V N 1.968 121.876 119.914 -0.011 0.000 2.299 147 V HA 0.271 4.392 4.120 0.003 0.000 0.255 147 V C 0.242 176.330 176.094 -0.009 0.000 1.100 147 V CA -0.713 61.581 62.300 -0.010 0.000 0.938 147 V CB 0.377 32.188 31.823 -0.019 0.000 1.139 147 V HN 0.377 nan 8.190 nan 0.000 0.490 148 K N 6.557 126.960 120.400 0.005 0.000 2.211 148 K HA 0.563 4.884 4.320 0.003 0.000 0.275 148 K C -2.151 174.464 176.600 0.025 0.000 1.024 148 K CA -1.594 54.700 56.287 0.011 0.000 0.887 148 K CB 1.375 33.886 32.500 0.020 0.000 1.084 148 K HN 0.702 nan 8.250 nan 0.000 0.463 149 P HA 0.137 nan 4.420 nan 0.000 0.284 149 P C -1.293 176.079 177.300 0.119 0.000 1.253 149 P CA -0.588 62.540 63.100 0.046 0.000 0.800 149 P CB 0.869 32.548 31.700 -0.034 0.000 0.961 150 N N 3.615 122.447 118.700 0.219 0.000 2.422 150 N HA 0.115 4.857 4.740 0.003 0.000 0.266 150 N C -1.487 174.105 175.510 0.137 0.000 1.007 150 N CA -2.170 50.967 53.050 0.144 0.000 0.941 150 N CB 1.503 40.054 38.487 0.108 0.000 1.115 150 N HN 0.205 nan 8.380 nan 0.000 0.492 151 P HA -0.116 nan 4.420 nan 0.000 0.216 151 P C 0.529 177.842 177.300 0.022 0.000 1.150 151 P CA 1.164 64.299 63.100 0.059 0.000 0.837 151 P CB 0.526 32.249 31.700 0.038 0.000 0.786 152 N N -0.386 118.313 118.700 -0.001 0.000 2.331 152 N HA -0.063 4.679 4.740 0.003 0.000 0.180 152 N C 1.691 177.148 175.510 -0.089 0.000 1.019 152 N CA 0.569 53.598 53.050 -0.036 0.000 0.881 152 N CB -0.516 37.950 38.487 -0.035 0.000 0.972 152 N HN 0.169 nan 8.380 nan 0.000 0.435 153 L N -0.608 120.543 121.223 -0.120 0.000 2.253 153 L HA 0.172 4.513 4.340 0.003 0.000 0.205 153 L C -0.363 176.201 176.870 -0.511 0.000 1.078 153 L CA 1.053 55.696 54.840 -0.328 0.000 0.805 153 L CB -0.241 41.596 42.059 -0.370 0.000 0.963 153 L HN -0.059 nan 8.230 nan 0.000 0.459 154 Y N 0.342 120.630 120.300 -0.020 0.000 2.409 154 Y HA 0.387 4.937 4.550 0.000 0.000 0.343 154 Y C 0.524 176.420 175.900 -0.006 0.000 0.973 154 Y CA -0.918 57.176 58.100 -0.011 0.000 1.064 154 Y CB 1.336 39.796 38.460 -0.000 0.000 1.207 154 Y HN 0.027 nan 8.280 nan 0.000 0.452 155 E N 0.000 120.287 120.200 0.145 0.000 2.725 155 E HA 0.000 4.352 4.350 0.003 0.000 0.291 155 E CA 0.000 56.449 56.400 0.082 0.000 0.976 155 E CB 0.000 29.730 29.700 0.050 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440