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 3g49_1_A DATA FIRST_RESID 1 DATA SEQUENCE KFRPEMLQGK KVIVTGASKG IGREIAYHLA KMGAHVVVTA RSKEALQKVV DATA SEQUENCE ARCLELGAAS AHYIAGSMED MTFAEEFVAE AGNLMGGLDM LILNHVLYNR DATA SEQUENCE LTFFHGEIDN VRKSMEVNFH SFVVLSVAAM PMLMQSQGSI AVVSSVAGKI DATA SEQUENCE TYPLIAPYSA SKFALDGFFS TLRSEFLVNK VNVSITLCIL GLIDTETAIK DATA SEQUENCE ATSGIYLGPA SPKEECALEI IKGTALRQDE MYYVGSRWVP YLLGNPGRKI DATA SEQUENCE MEFLSAAEYN WDN 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.672 176.600 0.120 0.000 0.988 1 K CA 0.000 56.340 56.287 0.088 0.000 0.838 1 K CB 0.000 32.535 32.500 0.058 0.000 1.064 2 F N 3.976 123.920 119.950 -0.010 0.000 2.385 2 F HA 0.576 5.103 4.527 -0.001 0.000 0.336 2 F C -0.541 175.249 175.800 -0.016 0.000 1.100 2 F CA -0.137 57.854 58.000 -0.015 0.000 1.116 2 F CB 0.835 39.822 39.000 -0.023 0.000 1.166 2 F HN 0.380 nan 8.300 nan 0.000 0.511 3 R N 6.097 126.140 120.500 -0.762 0.000 2.574 3 R HA 0.313 4.652 4.340 -0.001 0.000 0.288 3 R C -2.490 173.123 176.300 -1.144 0.000 1.004 3 R CA -1.901 53.790 56.100 -0.682 0.000 0.895 3 R CB 1.260 31.379 30.300 -0.301 0.000 1.191 3 R HN 0.295 nan 8.270 nan 0.000 0.444 4 P HA -0.268 nan 4.420 nan 0.000 0.222 4 P C 0.355 177.501 177.300 -0.257 0.000 1.154 4 P CA 1.628 64.498 63.100 -0.384 0.000 0.874 4 P CB 0.341 31.960 31.700 -0.134 0.000 0.787 5 E N -0.561 119.497 120.200 -0.236 0.000 2.268 5 E HA -0.096 4.254 4.350 -0.001 0.000 0.195 5 E C 1.928 178.445 176.600 -0.139 0.000 0.995 5 E CA 0.830 57.145 56.400 -0.141 0.000 0.836 5 E CB -1.047 28.588 29.700 -0.110 0.000 0.763 5 E HN 0.420 nan 8.360 nan 0.000 0.491 6 M N -0.174 119.292 119.600 -0.223 0.000 2.706 6 M HA -0.044 4.436 4.480 -0.001 0.000 0.253 6 M C 0.730 177.002 176.300 -0.047 0.000 1.063 6 M CA 0.870 56.089 55.300 -0.136 0.000 1.067 6 M CB -0.008 32.506 32.600 -0.143 0.000 1.423 6 M HN 0.048 nan 8.290 nan 0.000 0.530 7 L N -0.235 120.966 121.223 -0.037 0.000 2.840 7 L HA 0.208 4.548 4.340 -0.001 0.000 0.249 7 L C 1.054 177.944 176.870 0.034 0.000 1.119 7 L CA 0.452 55.311 54.840 0.031 0.000 0.930 7 L CB -0.313 41.801 42.059 0.092 0.000 1.295 7 L HN 0.417 nan 8.230 nan 0.000 0.534 8 Q N 0.971 120.778 119.800 0.012 0.000 2.244 8 Q HA 0.265 4.605 4.340 -0.001 0.000 0.278 8 Q C 0.990 177.017 176.000 0.044 0.000 1.093 8 Q CA 1.083 56.903 55.803 0.029 0.000 0.916 8 Q CB 0.293 29.032 28.738 0.002 0.000 1.159 8 Q HN 0.446 nan 8.270 nan 0.000 0.384 9 G N 3.317 112.178 108.800 0.101 0.000 2.157 9 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.248 9 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.248 9 G C -0.272 174.642 174.900 0.024 0.000 0.979 9 G CA -0.052 45.115 45.100 0.112 0.000 0.650 9 G HN 0.540 nan 8.290 nan 0.000 0.529 10 K N 0.701 121.128 120.400 0.044 0.000 2.110 10 K HA 0.478 4.798 4.320 -0.001 0.000 0.263 10 K C 0.313 176.911 176.600 -0.004 0.000 0.975 10 K CA -0.389 55.896 56.287 -0.005 0.000 0.895 10 K CB 1.321 33.831 32.500 0.016 0.000 1.060 10 K HN 0.386 nan 8.250 nan 0.000 0.448 11 K N 1.194 121.562 120.400 -0.054 0.000 2.182 11 K HA 0.551 4.871 4.320 -0.001 0.000 0.262 11 K C -0.607 175.983 176.600 -0.018 0.000 0.957 11 K CA -0.910 55.346 56.287 -0.053 0.000 0.842 11 K CB 1.587 34.004 32.500 -0.138 0.000 1.099 11 K HN 0.148 nan 8.250 nan 0.000 0.438 12 V N 3.643 123.563 119.914 0.010 0.000 2.777 12 V HA 0.352 4.472 4.120 -0.001 0.000 0.306 12 V C -0.676 175.431 176.094 0.021 0.000 1.112 12 V CA -0.840 61.469 62.300 0.014 0.000 0.917 12 V CB 1.865 33.710 31.823 0.037 0.000 1.018 12 V HN 0.700 nan 8.190 nan 0.000 0.426 13 I N 4.130 124.708 120.570 0.012 0.000 2.312 13 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 13 I C -0.467 175.665 176.117 0.025 0.000 1.008 13 I CA -0.685 60.647 61.300 0.054 0.000 1.226 13 I CB 1.773 39.818 38.000 0.074 0.000 1.371 13 I HN 0.338 nan 8.210 nan 0.000 0.468 14 V N 5.578 125.517 119.914 0.041 0.000 2.350 14 V HA 0.287 4.406 4.120 -0.001 0.000 0.276 14 V C 0.603 176.682 176.094 -0.025 0.000 1.028 14 V CA -0.559 61.730 62.300 -0.017 0.000 0.860 14 V CB 1.233 33.048 31.823 -0.014 0.000 0.990 14 V HN 0.843 nan 8.190 nan 0.000 0.453 15 T N 1.075 115.545 114.554 -0.139 0.000 2.881 15 T HA 0.559 4.909 4.350 -0.001 0.000 0.278 15 T C 1.109 175.743 174.700 -0.111 0.000 0.982 15 T CA 0.180 62.170 62.100 -0.183 0.000 0.989 15 T CB 1.385 69.966 68.868 -0.478 0.000 1.058 15 T HN 1.731 nan 8.240 nan 0.000 0.529 16 G N 0.108 108.930 108.800 0.037 0.000 2.422 16 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.301 16 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.301 16 G C 0.739 175.640 174.900 0.003 0.000 0.981 16 G CA 0.247 45.394 45.100 0.078 0.000 0.994 16 G HN 1.518 nan 8.290 nan 0.000 0.514 17 A N -0.243 122.569 122.820 -0.013 0.000 2.278 17 A HA 0.490 4.810 4.320 -0.001 0.000 0.212 17 A C 2.303 179.845 177.584 -0.071 0.000 1.213 17 A CA 1.500 53.506 52.037 -0.052 0.000 0.840 17 A CB -0.222 18.758 19.000 -0.032 0.000 0.866 17 A HN 1.523 nan 8.150 nan 0.000 0.489 18 S N 0.172 115.845 115.700 -0.046 0.000 2.436 18 S HA 0.045 4.514 4.470 -0.001 0.000 0.228 18 S C 0.931 175.487 174.600 -0.074 0.000 1.014 18 S CA 0.737 58.903 58.200 -0.056 0.000 0.950 18 S CB -0.163 63.011 63.200 -0.042 0.000 0.784 18 S HN 0.745 nan 8.310 nan 0.000 0.504 19 K N -1.012 119.344 120.400 -0.073 0.000 2.128 19 K HA 0.637 4.957 4.320 -0.001 0.000 0.254 19 K C 1.147 177.696 176.600 -0.084 0.000 0.872 19 K CA -0.650 55.588 56.287 -0.082 0.000 0.733 19 K CB -0.612 31.857 32.500 -0.052 0.000 1.521 19 K HN 0.060 nan 8.250 nan 0.000 0.406 20 G N 1.367 110.130 108.800 -0.062 0.000 2.668 20 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.838 20 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.838 20 G C 1.051 175.901 174.900 -0.083 0.000 1.199 20 G CA 1.588 46.654 45.100 -0.056 0.000 0.869 20 G HN 0.607 nan 8.290 nan 0.000 0.699 21 I N 1.324 121.862 120.570 -0.054 0.000 2.151 21 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 21 I C 3.098 179.157 176.117 -0.097 0.000 1.080 21 I CA 1.998 63.259 61.300 -0.064 0.000 1.339 21 I CB -0.667 37.313 38.000 -0.033 0.000 1.039 21 I HN 0.555 nan 8.210 nan 0.000 0.409 22 G N 0.167 108.916 108.800 -0.084 0.000 2.421 22 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.216 22 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.216 22 G C 1.724 176.525 174.900 -0.166 0.000 1.171 22 G CA 0.855 45.895 45.100 -0.099 0.000 0.775 22 G HN 0.309 nan 8.290 nan 0.000 0.543 23 R N 0.403 120.773 120.500 -0.217 0.000 2.103 23 R HA -0.122 4.217 4.340 -0.001 0.000 0.242 23 R C 2.236 178.157 176.300 -0.632 0.000 1.142 23 R CA 1.770 57.618 56.100 -0.419 0.000 0.960 23 R CB -0.139 29.910 30.300 -0.419 0.000 0.858 23 R HN 0.295 nan 8.270 nan 0.000 0.439 24 E N 0.280 120.227 120.200 -0.421 0.000 2.216 24 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 24 E C 2.087 178.516 176.600 -0.286 0.000 0.988 24 E CA 0.645 56.814 56.400 -0.385 0.000 0.834 24 E CB -0.056 29.491 29.700 -0.254 0.000 0.772 24 E HN 0.478 nan 8.360 nan 0.000 0.479 25 I N 1.524 121.994 120.570 -0.168 0.000 2.163 25 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 25 I C 2.524 178.629 176.117 -0.020 0.000 1.085 25 I CA 1.274 62.545 61.300 -0.048 0.000 1.347 25 I CB -0.322 37.648 38.000 -0.049 0.000 1.044 25 I HN 0.017 nan 8.210 nan 0.000 0.408 26 A N 0.348 123.123 122.820 -0.075 0.000 1.865 26 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 26 A C 2.199 179.852 177.584 0.114 0.000 1.191 26 A CA 1.580 53.615 52.037 -0.002 0.000 0.623 26 A CB -1.021 17.951 19.000 -0.048 0.000 0.826 26 A HN 0.347 nan 8.150 nan 0.000 0.444 27 Y N 0.033 120.298 120.300 -0.057 0.000 2.014 27 Y HA -0.292 4.258 4.550 -0.001 0.000 0.272 27 Y C 2.482 178.364 175.900 -0.030 0.000 1.164 27 Y CA 1.536 59.590 58.100 -0.077 0.000 1.114 27 Y CB -1.678 36.689 38.460 -0.155 0.000 0.961 27 Y HN 0.585 nan 8.280 nan 0.000 0.489 28 H N -0.703 118.474 119.070 0.179 0.000 2.390 28 H HA -0.169 4.387 4.556 -0.001 0.000 0.298 28 H C 2.323 177.710 175.328 0.100 0.000 1.106 28 H CA 1.314 57.427 56.048 0.108 0.000 1.297 28 H CB -0.439 29.363 29.762 0.068 0.000 1.375 28 H HN 0.219 nan 8.280 nan 0.000 0.509 29 L N -0.032 121.321 121.223 0.217 0.000 2.093 29 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 29 L C 2.760 179.710 176.870 0.133 0.000 1.085 29 L CA 0.736 55.671 54.840 0.159 0.000 0.755 29 L CB -0.331 41.801 42.059 0.121 0.000 0.904 29 L HN 0.360 nan 8.230 nan 0.000 0.435 30 A N 0.148 123.048 122.820 0.134 0.000 1.930 30 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 30 A C 2.218 179.850 177.584 0.081 0.000 1.175 30 A CA 1.290 53.388 52.037 0.101 0.000 0.627 30 A CB -0.271 18.794 19.000 0.107 0.000 0.815 30 A HN 0.305 nan 8.150 nan 0.000 0.443 31 K N -0.478 119.984 120.400 0.103 0.000 2.280 31 K HA -0.056 4.264 4.320 -0.001 0.000 0.202 31 K C 1.500 178.146 176.600 0.078 0.000 1.047 31 K CA 1.290 57.627 56.287 0.084 0.000 0.942 31 K CB -0.401 32.166 32.500 0.111 0.000 0.739 31 K HN 0.543 nan 8.250 nan 0.000 0.457 32 M N -0.021 119.636 119.600 0.095 0.000 2.595 32 M HA 0.063 4.543 4.480 -0.001 0.000 0.248 32 M C 0.516 176.845 176.300 0.049 0.000 1.119 32 M CA 0.604 55.948 55.300 0.072 0.000 1.079 32 M CB 0.296 32.954 32.600 0.096 0.000 1.472 32 M HN 0.399 nan 8.290 nan 0.000 0.501 33 G N 1.196 110.025 108.800 0.049 0.000 2.212 33 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.255 33 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.255 33 G C -0.037 174.904 174.900 0.069 0.000 1.062 33 G CA 0.042 45.165 45.100 0.038 0.000 0.815 33 G HN 0.670 nan 8.290 nan 0.000 0.497 34 A N 0.027 122.899 122.820 0.086 0.000 2.279 34 A HA 0.779 5.099 4.320 -0.001 0.000 0.303 34 A C 0.290 177.957 177.584 0.138 0.000 1.108 34 A CA -0.538 51.579 52.037 0.134 0.000 0.830 34 A CB 0.614 19.683 19.000 0.115 0.000 1.106 34 A HN 0.518 nan 8.150 nan 0.000 0.493 35 H N -0.402 118.685 119.070 0.028 0.000 2.467 35 H HA 0.491 5.046 4.556 -0.001 0.000 0.331 35 H C -0.406 174.940 175.328 0.030 0.000 1.120 35 H CA -0.148 55.915 56.048 0.026 0.000 1.270 35 H CB 1.602 31.359 29.762 -0.008 0.000 1.466 35 H HN 0.612 nan 8.280 nan 0.000 0.504 36 V N 0.581 120.585 119.914 0.151 0.000 2.876 36 V HA 0.548 4.668 4.120 -0.001 0.000 0.312 36 V C -0.731 175.435 176.094 0.119 0.000 1.085 36 V CA -0.829 61.543 62.300 0.119 0.000 0.945 36 V CB 1.865 33.758 31.823 0.116 0.000 1.017 36 V HN 0.408 nan 8.190 nan 0.000 0.428 37 V N 4.485 124.460 119.914 0.102 0.000 2.448 37 V HA 0.723 4.843 4.120 -0.001 0.000 0.295 37 V C 0.157 176.384 176.094 0.221 0.000 1.025 37 V CA -0.190 62.199 62.300 0.148 0.000 0.859 37 V CB 1.431 33.270 31.823 0.027 0.000 0.988 37 V HN 1.158 nan 8.190 nan 0.000 0.431 38 V N 1.775 121.842 119.914 0.254 0.000 2.881 38 V HA 0.992 5.112 4.120 -0.001 0.000 0.316 38 V C -0.302 175.938 176.094 0.243 0.000 1.070 38 V CA -0.352 62.071 62.300 0.206 0.000 0.976 38 V CB 1.972 33.884 31.823 0.148 0.000 1.038 38 V HN 0.882 nan 8.190 nan 0.000 0.446 39 T N 0.827 115.457 114.554 0.127 0.000 2.889 39 T HA 0.873 5.222 4.350 -0.001 0.000 0.315 39 T C -0.745 173.982 174.700 0.045 0.000 1.291 39 T CA 0.470 62.611 62.100 0.068 0.000 1.028 39 T CB 1.504 70.205 68.868 -0.279 0.000 1.235 39 T HN 2.541 nan 8.240 nan 0.000 0.491 40 A N 2.426 125.280 122.820 0.057 0.000 2.343 40 A HA 0.558 4.877 4.320 -0.001 0.000 0.296 40 A C 0.129 177.711 177.584 -0.003 0.000 1.020 40 A CA -0.443 51.615 52.037 0.036 0.000 0.579 40 A CB 0.199 19.213 19.000 0.024 0.000 1.441 40 A HN 0.760 nan 8.150 nan 0.000 0.552 41 R N -0.042 120.439 120.500 -0.031 0.000 2.156 41 R HA 0.187 4.526 4.340 -0.001 0.000 0.207 41 R C -0.002 176.264 176.300 -0.057 0.000 1.040 41 R CA 1.133 57.191 56.100 -0.069 0.000 1.013 41 R CB 0.139 30.395 30.300 -0.074 0.000 0.931 41 R HN 0.552 nan 8.270 nan 0.000 0.465 42 S N 1.761 117.430 115.700 -0.052 0.000 2.399 42 S HA 0.102 4.572 4.470 -0.001 0.000 0.301 42 S C 0.690 175.234 174.600 -0.093 0.000 1.093 42 S CA -0.383 57.779 58.200 -0.064 0.000 1.077 42 S CB 1.693 64.856 63.200 -0.062 0.000 0.980 42 S HN 0.230 nan 8.310 nan 0.000 0.494 43 K N 3.533 123.876 120.400 -0.095 0.000 2.002 43 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 43 K C 1.037 177.469 176.600 -0.281 0.000 1.048 43 K CA 1.763 57.946 56.287 -0.173 0.000 0.930 43 K CB -0.140 32.330 32.500 -0.051 0.000 0.714 43 K HN 0.439 nan 8.250 nan 0.000 0.438 44 E N 1.331 121.432 120.200 -0.166 0.000 2.021 44 E HA -0.213 4.137 4.350 -0.001 0.000 0.200 44 E C 2.085 178.591 176.600 -0.156 0.000 1.015 44 E CA 1.768 58.081 56.400 -0.144 0.000 0.824 44 E CB -0.765 28.885 29.700 -0.084 0.000 0.762 44 E HN 0.487 nan 8.360 nan 0.000 0.454 45 A N 1.035 123.781 122.820 -0.123 0.000 1.903 45 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 45 A C 2.355 179.860 177.584 -0.132 0.000 1.191 45 A CA 1.960 53.937 52.037 -0.101 0.000 0.638 45 A CB -1.076 17.878 19.000 -0.077 0.000 0.823 45 A HN 0.243 nan 8.150 nan 0.000 0.451 46 L N -0.970 120.129 121.223 -0.206 0.000 2.081 46 L HA -0.306 4.034 4.340 -0.001 0.000 0.212 46 L C 2.908 179.579 176.870 -0.332 0.000 1.080 46 L CA 1.854 56.540 54.840 -0.256 0.000 0.754 46 L CB -0.601 41.279 42.059 -0.298 0.000 0.893 46 L HN 0.524 nan 8.230 nan 0.000 0.433 47 Q N -0.216 119.306 119.800 -0.464 0.000 2.079 47 Q HA -0.212 4.128 4.340 -0.001 0.000 0.200 47 Q C 2.192 178.148 176.000 -0.074 0.000 0.974 47 Q CA 1.238 56.883 55.803 -0.263 0.000 0.840 47 Q CB -0.102 28.505 28.738 -0.219 0.000 0.898 47 Q HN 0.392 nan 8.270 nan 0.000 0.430 48 K N 0.011 120.367 120.400 -0.072 0.000 2.211 48 K HA -0.140 4.180 4.320 -0.001 0.000 0.204 48 K C 1.837 178.474 176.600 0.062 0.000 1.047 48 K CA 1.064 57.348 56.287 -0.005 0.000 0.935 48 K CB 0.122 32.618 32.500 -0.005 0.000 0.728 48 K HN 0.045 nan 8.250 nan 0.000 0.452 49 V N -0.278 119.681 119.914 0.074 0.000 2.599 49 V HA -0.127 3.992 4.120 -0.001 0.000 0.245 49 V C 2.000 178.212 176.094 0.197 0.000 1.046 49 V CA 0.864 63.281 62.300 0.194 0.000 1.065 49 V CB 0.283 32.155 31.823 0.081 0.000 0.703 49 V HN 0.027 nan 8.190 nan 0.000 0.464 50 V N 0.743 120.739 119.914 0.137 0.000 2.343 50 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 50 V C 2.734 178.887 176.094 0.098 0.000 1.051 50 V CA 2.169 64.558 62.300 0.148 0.000 1.036 50 V CB -1.049 30.892 31.823 0.197 0.000 0.654 50 V HN 0.549 nan 8.190 nan 0.000 0.451 51 A N 0.272 123.134 122.820 0.070 0.000 1.858 51 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 51 A C 2.379 179.970 177.584 0.011 0.000 1.190 51 A CA 2.199 54.255 52.037 0.031 0.000 0.617 51 A CB -0.556 18.453 19.000 0.016 0.000 0.827 51 A HN 0.515 nan 8.150 nan 0.000 0.443 52 R N -0.939 119.569 120.500 0.013 0.000 2.092 52 R HA -0.107 4.232 4.340 -0.001 0.000 0.231 52 R C 2.105 178.343 176.300 -0.104 0.000 1.119 52 R CA 1.642 57.681 56.100 -0.103 0.000 0.970 52 R CB -0.855 29.293 30.300 -0.254 0.000 0.864 52 R HN 0.519 nan 8.270 nan 0.000 0.440 53 C N 0.589 119.909 119.300 0.033 0.000 2.393 53 C HA -0.125 4.334 4.460 -0.001 0.000 0.276 53 C C 2.533 177.540 174.990 0.029 0.000 1.215 53 C CA 0.937 60.004 59.018 0.081 0.000 1.743 53 C CB -0.987 26.846 27.740 0.155 0.000 2.044 53 C HN 0.539 nan 8.230 nan 0.000 0.464 54 L N 0.267 121.505 121.223 0.024 0.000 1.994 54 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 54 L C 2.673 179.532 176.870 -0.019 0.000 1.071 54 L CA 2.045 56.886 54.840 0.002 0.000 0.745 54 L CB -0.962 41.099 42.059 0.002 0.000 0.892 54 L HN 0.435 nan 8.230 nan 0.000 0.431 55 E N 0.633 120.813 120.200 -0.033 0.000 2.147 55 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 55 E C 1.905 178.472 176.600 -0.054 0.000 1.005 55 E CA 1.357 57.727 56.400 -0.049 0.000 0.810 55 E CB -0.080 29.580 29.700 -0.066 0.000 0.736 55 E HN 0.494 nan 8.360 nan 0.000 0.460 56 L N -1.240 119.945 121.223 -0.063 0.000 2.611 56 L HA 0.282 4.622 4.340 -0.001 0.000 0.229 56 L C 1.378 178.239 176.870 -0.014 0.000 1.137 56 L CA 0.444 55.255 54.840 -0.048 0.000 0.901 56 L CB 0.714 42.732 42.059 -0.069 0.000 1.098 56 L HN 0.326 nan 8.230 nan 0.000 0.456 57 G N -0.723 108.072 108.800 -0.010 0.000 2.227 57 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.168 57 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.168 57 G C 0.376 175.274 174.900 -0.004 0.000 1.006 57 G CA -0.323 44.775 45.100 -0.004 0.000 0.684 57 G HN 0.393 nan 8.290 nan 0.000 0.489 58 A N 0.621 123.442 122.820 0.002 0.000 2.540 58 A HA 0.692 5.012 4.320 -0.001 0.000 0.239 58 A C 1.867 179.404 177.584 -0.078 0.000 1.061 58 A CA 1.148 53.178 52.037 -0.010 0.000 0.758 58 A CB 0.362 19.373 19.000 0.019 0.000 0.991 58 A HN 1.799 nan 8.150 nan 0.000 0.502 59 A N 2.538 125.258 122.820 -0.167 0.000 1.908 59 A HA 0.181 4.501 4.320 -0.001 0.000 0.218 59 A C 1.280 178.585 177.584 -0.464 0.000 1.181 59 A CA 2.002 53.802 52.037 -0.394 0.000 0.627 59 A CB -0.617 17.956 19.000 -0.711 0.000 0.818 59 A HN 1.800 nan 8.150 nan 0.000 0.445 60 S N -3.855 111.616 115.700 -0.382 0.000 2.625 60 S HA 0.741 5.211 4.470 -0.001 0.000 0.271 60 S C -0.781 173.872 174.600 0.088 0.000 1.161 60 S CA -0.197 57.961 58.200 -0.071 0.000 0.820 60 S CB 1.665 64.877 63.200 0.019 0.000 1.137 60 S HN 1.630 nan 8.310 nan 0.000 0.470 61 A N 1.356 124.328 122.820 0.254 0.000 2.579 61 A HA 0.636 4.955 4.320 -0.001 0.000 0.288 61 A C -0.967 176.824 177.584 0.344 0.000 1.079 61 A CA -0.624 51.554 52.037 0.236 0.000 0.889 61 A CB 0.219 19.300 19.000 0.135 0.000 1.439 61 A HN 0.863 nan 8.150 nan 0.000 0.399 62 H N 0.600 119.721 119.070 0.085 0.000 2.710 62 H HA 0.683 5.239 4.556 -0.001 0.000 0.361 62 H C -1.063 174.357 175.328 0.153 0.000 1.175 62 H CA -0.698 55.392 56.048 0.071 0.000 1.206 62 H CB 2.286 32.041 29.762 -0.012 0.000 1.750 62 H HN 0.775 nan 8.280 nan 0.000 0.553 63 Y N -0.497 119.935 120.300 0.220 0.000 2.499 63 Y HA 0.674 5.224 4.550 -0.001 0.000 0.347 63 Y C -1.484 174.554 175.900 0.231 0.000 0.987 63 Y CA -1.202 57.014 58.100 0.193 0.000 1.044 63 Y CB 1.105 39.639 38.460 0.122 0.000 1.245 63 Y HN 0.371 nan 8.280 nan 0.000 0.461 64 I N 3.074 123.874 120.570 0.383 0.000 2.608 64 I HA 0.773 4.942 4.170 -0.001 0.000 0.295 64 I C -0.771 175.620 176.117 0.456 0.000 1.049 64 I CA -1.472 60.060 61.300 0.387 0.000 1.063 64 I CB 2.262 40.575 38.000 0.522 0.000 1.248 64 I HN 0.917 nan 8.210 nan 0.000 0.424 65 A N 4.026 127.082 122.820 0.393 0.000 2.318 65 A HA 0.954 5.273 4.320 -0.001 0.000 0.317 65 A C -0.181 177.334 177.584 -0.116 0.000 1.159 65 A CA -0.411 51.741 52.037 0.191 0.000 0.799 65 A CB 1.261 20.372 19.000 0.185 0.000 1.194 65 A HN 0.959 nan 8.150 nan 0.000 0.479 66 G N -0.201 108.338 108.800 -0.434 0.000 2.523 66 G HA2 0.487 4.446 3.960 -0.001 0.000 0.291 66 G HA3 0.487 4.446 3.960 -0.001 0.000 0.291 66 G C -0.877 173.603 174.900 -0.700 0.000 1.450 66 G CA -0.067 44.345 45.100 -1.147 0.000 0.790 66 G HN 1.026 nan 8.290 nan 0.000 0.496 67 S N 0.250 115.651 115.700 -0.497 0.000 2.499 67 S HA 0.330 4.799 4.470 -0.001 0.000 0.275 67 S C 1.460 176.031 174.600 -0.049 0.000 1.257 67 S CA -0.593 57.490 58.200 -0.196 0.000 1.050 67 S CB 0.424 63.551 63.200 -0.121 0.000 0.937 67 S HN 0.412 nan 8.310 nan 0.000 0.490 68 M N 3.626 123.234 119.600 0.015 0.000 2.682 68 M HA 0.052 4.531 4.480 -0.001 0.000 0.235 68 M C 1.572 177.893 176.300 0.035 0.000 1.114 68 M CA 0.566 55.904 55.300 0.063 0.000 1.053 68 M CB -1.059 31.434 32.600 -0.178 0.000 1.599 68 M HN 0.787 nan 8.290 nan 0.000 0.520 69 E N 0.620 120.830 120.200 0.018 0.000 2.511 69 E HA -0.111 4.239 4.350 -0.001 0.000 0.196 69 E C -0.138 176.499 176.600 0.061 0.000 1.066 69 E CA 0.255 56.674 56.400 0.032 0.000 0.871 69 E CB 0.358 30.064 29.700 0.011 0.000 0.863 69 E HN 0.204 nan 8.360 nan 0.000 0.520 70 D N 0.432 120.891 120.400 0.099 0.000 2.461 70 D HA 0.051 4.690 4.640 -0.001 0.000 0.240 70 D C 1.002 177.405 176.300 0.172 0.000 1.094 70 D CA -0.354 53.724 54.000 0.130 0.000 0.868 70 D CB 0.977 41.863 40.800 0.143 0.000 1.062 70 D HN -0.032 nan 8.370 nan 0.000 0.530 71 M N 1.700 121.367 119.600 0.112 0.000 2.159 71 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 71 M C 1.786 178.141 176.300 0.092 0.000 1.063 71 M CA 1.130 56.486 55.300 0.092 0.000 1.110 71 M CB -1.272 31.358 32.600 0.051 0.000 1.374 71 M HN 0.280 nan 8.290 nan 0.000 0.411 72 T N 0.546 115.161 114.554 0.101 0.000 2.788 72 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 72 T C 1.559 176.329 174.700 0.117 0.000 1.044 72 T CA 1.077 63.233 62.100 0.093 0.000 1.139 72 T CB -0.457 68.466 68.868 0.091 0.000 0.867 72 T HN 0.305 nan 8.240 nan 0.000 0.454 73 F N 2.528 122.517 119.950 0.064 0.000 2.102 73 F HA 0.057 4.583 4.527 -0.001 0.000 0.298 73 F C 2.451 178.330 175.800 0.132 0.000 1.105 73 F CA 0.808 58.859 58.000 0.085 0.000 1.239 73 F CB -0.880 38.153 39.000 0.054 0.000 0.991 73 F HN 0.142 nan 8.300 nan 0.000 0.474 74 A N 0.288 123.060 122.820 -0.080 0.000 1.903 74 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 74 A C 2.304 179.867 177.584 -0.035 0.000 1.191 74 A CA 2.089 54.077 52.037 -0.081 0.000 0.638 74 A CB -1.091 17.953 19.000 0.073 0.000 0.823 74 A HN 0.566 nan 8.150 nan 0.000 0.451 75 E N -0.586 119.604 120.200 -0.017 0.000 2.007 75 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 75 E C 2.119 178.692 176.600 -0.044 0.000 0.999 75 E CA 1.515 57.910 56.400 -0.009 0.000 0.811 75 E CB -0.229 29.475 29.700 0.006 0.000 0.762 75 E HN 0.746 nan 8.360 nan 0.000 0.450 76 E N -0.075 120.095 120.200 -0.051 0.000 2.049 76 E HA -0.222 4.127 4.350 -0.001 0.000 0.198 76 E C 1.963 178.497 176.600 -0.109 0.000 1.007 76 E CA 1.347 57.714 56.400 -0.056 0.000 0.809 76 E CB -0.342 29.356 29.700 -0.002 0.000 0.749 76 E HN 0.202 nan 8.360 nan 0.000 0.450 77 F N 1.243 120.969 119.950 -0.374 0.000 2.120 77 F HA -0.255 4.271 4.527 -0.001 0.000 0.300 77 F C 2.077 177.752 175.800 -0.209 0.000 1.095 77 F CA 1.191 58.956 58.000 -0.392 0.000 1.249 77 F CB -0.390 38.176 39.000 -0.724 0.000 0.995 77 F HN -0.185 nan 8.300 nan 0.000 0.480 78 V N 0.518 120.236 119.914 -0.327 0.000 2.407 78 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 78 V C 2.709 178.598 176.094 -0.342 0.000 1.055 78 V CA 1.765 63.839 62.300 -0.378 0.000 1.049 78 V CB -1.493 30.269 31.823 -0.102 0.000 0.662 78 V HN 0.545 nan 8.190 nan 0.000 0.455 79 A N -0.905 121.774 122.820 -0.234 0.000 1.854 79 A HA -0.172 4.148 4.320 -0.001 0.000 0.214 79 A C 2.261 179.730 177.584 -0.192 0.000 1.192 79 A CA 1.392 53.328 52.037 -0.167 0.000 0.611 79 A CB -0.566 18.373 19.000 -0.101 0.000 0.832 79 A HN 0.433 nan 8.150 nan 0.000 0.442 80 E N 0.053 120.133 120.200 -0.200 0.000 2.136 80 E HA -0.270 4.080 4.350 -0.001 0.000 0.202 80 E C 2.216 178.672 176.600 -0.240 0.000 1.019 80 E CA 1.605 57.898 56.400 -0.179 0.000 0.819 80 E CB -0.347 29.271 29.700 -0.136 0.000 0.739 80 E HN 0.530 nan 8.360 nan 0.000 0.458 81 A N 0.107 122.692 122.820 -0.392 0.000 1.898 81 A HA 0.003 4.323 4.320 -0.001 0.000 0.214 81 A C 2.457 179.874 177.584 -0.279 0.000 1.183 81 A CA 1.632 53.422 52.037 -0.413 0.000 0.622 81 A CB -0.791 17.769 19.000 -0.735 0.000 0.824 81 A HN 0.357 nan 8.150 nan 0.000 0.444 82 G N -0.262 108.390 108.800 -0.247 0.000 2.408 82 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 82 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 82 G C 1.441 176.252 174.900 -0.148 0.000 1.150 82 G CA 1.126 46.122 45.100 -0.173 0.000 0.776 82 G HN 0.657 nan 8.290 nan 0.000 0.542 83 N N -0.196 118.417 118.700 -0.145 0.000 2.106 83 N HA -0.007 4.733 4.740 -0.001 0.000 0.188 83 N C 2.238 177.678 175.510 -0.118 0.000 1.029 83 N CA 0.611 53.593 53.050 -0.113 0.000 0.848 83 N CB -0.155 38.274 38.487 -0.097 0.000 1.007 83 N HN 0.215 nan 8.380 nan 0.000 0.423 84 L N 0.499 121.632 121.223 -0.150 0.000 2.010 84 L HA -0.242 4.098 4.340 -0.001 0.000 0.219 84 L C 1.831 178.590 176.870 -0.184 0.000 1.077 84 L CA 1.481 56.201 54.840 -0.199 0.000 0.773 84 L CB -0.378 41.485 42.059 -0.326 0.000 0.892 84 L HN 0.324 nan 8.230 nan 0.000 0.436 85 M N -1.280 118.218 119.600 -0.171 0.000 2.431 85 M HA 0.276 4.755 4.480 -0.001 0.000 0.237 85 M C 1.447 177.658 176.300 -0.147 0.000 1.130 85 M CA 0.673 55.885 55.300 -0.146 0.000 1.002 85 M CB 0.473 32.989 32.600 -0.141 0.000 1.524 85 M HN 0.380 nan 8.290 nan 0.000 0.482 86 G N 0.751 109.480 108.800 -0.119 0.000 2.189 86 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.267 86 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.267 86 G C 0.394 175.230 174.900 -0.106 0.000 0.975 86 G CA 0.277 45.314 45.100 -0.104 0.000 0.644 86 G HN 0.782 nan 8.290 nan 0.000 0.537 87 G N -1.530 107.199 108.800 -0.119 0.000 2.579 87 G HA2 0.550 4.510 3.960 -0.001 0.000 0.080 87 G HA3 0.550 4.510 3.960 -0.001 0.000 0.080 87 G C -1.507 173.327 174.900 -0.110 0.000 1.040 87 G CA 0.190 45.227 45.100 -0.105 0.000 1.118 87 G HN 1.680 nan 8.290 nan 0.000 0.485 88 L N 0.678 121.845 121.223 -0.093 0.000 2.982 88 L HA 0.474 4.813 4.340 -0.001 0.000 0.262 88 L C -0.519 176.317 176.870 -0.056 0.000 0.932 88 L CA -0.322 54.472 54.840 -0.077 0.000 1.058 88 L CB 1.641 43.657 42.059 -0.072 0.000 1.665 88 L HN 0.599 nan 8.230 nan 0.000 0.499 89 D N 3.906 124.278 120.400 -0.047 0.000 2.262 89 D HA 0.137 4.776 4.640 -0.001 0.000 0.212 89 D C 0.274 176.565 176.300 -0.015 0.000 0.964 89 D CA 0.757 54.740 54.000 -0.030 0.000 0.875 89 D CB 0.752 41.536 40.800 -0.027 0.000 0.996 89 D HN 0.432 nan 8.370 nan 0.000 0.497 90 M N 1.091 120.682 119.600 -0.015 0.000 2.322 90 M HA 0.267 4.747 4.480 -0.001 0.000 0.286 90 M C -2.274 174.011 176.300 -0.024 0.000 1.111 90 M CA -0.782 54.511 55.300 -0.012 0.000 0.941 90 M CB 2.729 35.327 32.600 -0.003 0.000 1.671 90 M HN -0.167 nan 8.290 nan 0.000 0.470 91 L N 6.887 128.088 121.223 -0.036 0.000 2.295 91 L HA 0.574 4.914 4.340 -0.001 0.000 0.281 91 L C -1.482 175.318 176.870 -0.118 0.000 1.018 91 L CA -0.112 54.691 54.840 -0.061 0.000 0.841 91 L CB 0.986 43.018 42.059 -0.045 0.000 1.218 91 L HN 0.671 nan 8.230 nan 0.000 0.424 92 I N 6.709 127.205 120.570 -0.124 0.000 2.281 92 I HA 0.177 4.346 4.170 -0.001 0.000 0.293 92 I C -0.354 175.585 176.117 -0.298 0.000 1.085 92 I CA -0.285 60.910 61.300 -0.175 0.000 1.257 92 I CB 0.512 38.441 38.000 -0.119 0.000 1.430 92 I HN 0.473 nan 8.210 nan 0.000 0.489 93 L N 7.129 128.087 121.223 -0.443 0.000 2.334 93 L HA 0.219 4.558 4.340 -0.001 0.000 0.286 93 L C 1.216 177.692 176.870 -0.656 0.000 1.108 93 L CA 0.056 54.374 54.840 -0.869 0.000 0.875 93 L CB -0.172 41.106 42.059 -1.302 0.000 1.246 93 L HN 0.665 nan 8.230 nan 0.000 0.439 94 N N 1.301 119.703 118.700 -0.497 0.000 2.166 94 N HA -0.044 4.696 4.740 -0.001 0.000 0.213 94 N C 0.329 175.895 175.510 0.094 0.000 1.222 94 N CA -0.286 52.691 53.050 -0.123 0.000 0.900 94 N CB 0.579 38.994 38.487 -0.120 0.000 1.055 94 N HN 0.649 nan 8.380 nan 0.000 0.515 95 H N -0.204 118.978 119.070 0.186 0.000 2.544 95 H HA 0.654 5.210 4.556 -0.001 0.000 0.365 95 H C -0.328 175.171 175.328 0.285 0.000 1.268 95 H CA -0.983 55.191 56.048 0.210 0.000 1.400 95 H CB 0.827 30.685 29.762 0.160 0.000 1.538 95 H HN -0.170 nan 8.280 nan 0.000 0.597 96 V N 1.266 121.386 119.914 0.343 0.000 3.098 96 V HA 0.208 4.328 4.120 -0.001 0.000 0.294 96 V C -1.256 174.915 176.094 0.130 0.000 1.351 96 V CA -1.160 61.265 62.300 0.209 0.000 0.999 96 V CB 2.193 34.156 31.823 0.232 0.000 1.104 96 V HN 0.824 nan 8.190 nan 0.000 0.438 97 L N 5.669 126.943 121.223 0.085 0.000 2.534 97 L HA 0.280 4.620 4.340 -0.001 0.000 0.271 97 L C -0.301 176.613 176.870 0.075 0.000 1.178 97 L CA 0.578 55.465 54.840 0.078 0.000 0.907 97 L CB -0.016 42.074 42.059 0.051 0.000 1.164 97 L HN 0.755 nan 8.230 nan 0.000 0.482 98 Y N 6.179 126.482 120.300 0.004 0.000 2.729 98 Y HA 0.019 4.569 4.550 -0.001 0.000 0.331 98 Y C 0.312 176.191 175.900 -0.036 0.000 1.208 98 Y CA 0.658 58.742 58.100 -0.026 0.000 1.521 98 Y CB -0.017 38.425 38.460 -0.030 0.000 1.233 98 Y HN 0.718 nan 8.280 nan 0.000 0.539 99 N N 5.819 123.959 118.700 -0.933 0.000 2.296 99 N HA 0.355 5.095 4.740 -0.001 0.000 0.294 99 N C -1.171 173.899 175.510 -0.734 0.000 1.033 99 N CA -1.012 51.668 53.050 -0.616 0.000 0.839 99 N CB 1.264 39.549 38.487 -0.337 0.000 1.395 99 N HN 0.589 nan 8.380 nan 0.000 0.479 100 R N 1.144 121.426 120.500 -0.363 0.000 2.582 100 R HA 0.308 4.648 4.340 -0.001 0.000 0.271 100 R C -0.134 176.034 176.300 -0.221 0.000 1.078 100 R CA -0.170 55.792 56.100 -0.229 0.000 1.127 100 R CB 0.704 30.963 30.300 -0.068 0.000 1.038 100 R HN 0.355 nan 8.270 nan 0.000 0.500 101 L N 3.032 124.140 121.223 -0.193 0.000 2.302 101 L HA 0.258 4.597 4.340 -0.001 0.000 0.285 101 L C 0.117 176.878 176.870 -0.182 0.000 1.090 101 L CA -0.295 54.429 54.840 -0.193 0.000 0.866 101 L CB -0.315 41.638 42.059 -0.178 0.000 1.244 101 L HN 0.819 nan 8.230 nan 0.000 0.435 102 T N -1.750 112.687 114.554 -0.195 0.000 2.901 102 T HA 0.584 4.933 4.350 -0.001 0.000 0.293 102 T C -0.145 174.406 174.700 -0.249 0.000 1.084 102 T CA -0.732 61.228 62.100 -0.233 0.000 1.008 102 T CB 1.398 70.161 68.868 -0.174 0.000 1.170 102 T HN 0.027 nan 8.240 nan 0.000 0.509 103 F N 1.360 121.347 119.950 0.061 0.000 2.602 103 F HA 0.333 4.859 4.527 -0.001 0.000 0.367 103 F C 0.684 176.506 175.800 0.038 0.000 1.126 103 F CA -0.757 57.343 58.000 0.166 0.000 1.321 103 F CB -0.010 39.185 39.000 0.324 0.000 1.094 103 F HN 0.559 nan 8.300 nan 0.000 0.594 104 F N 4.121 124.203 119.950 0.221 0.000 2.495 104 F HA 0.174 4.700 4.527 -0.001 0.000 0.365 104 F C 0.588 176.620 175.800 0.387 0.000 1.090 104 F CA -0.458 57.615 58.000 0.122 0.000 1.235 104 F CB 0.199 39.260 39.000 0.102 0.000 1.119 104 F HN 0.356 nan 8.300 nan 0.000 0.562 105 H N 4.325 123.017 119.070 -0.629 0.000 2.549 105 H HA 0.310 4.866 4.556 -0.001 0.000 0.253 105 H C 1.278 176.201 175.328 -0.675 0.000 1.170 105 H CA -0.823 54.917 56.048 -0.513 0.000 0.943 105 H CB 0.379 30.012 29.762 -0.214 0.000 1.849 105 H HN 0.867 nan 8.280 nan 0.000 0.603 106 G N 1.026 109.149 108.800 -1.128 0.000 2.175 106 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 106 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 106 G C 0.191 174.923 174.900 -0.281 0.000 0.982 106 G CA -0.191 44.608 45.100 -0.501 0.000 0.641 106 G HN 0.339 nan 8.290 nan 0.000 0.527 107 E N 0.683 120.657 120.200 -0.376 0.000 2.323 107 E HA 0.446 4.795 4.350 -0.001 0.000 0.313 107 E C 1.871 178.566 176.600 0.159 0.000 1.236 107 E CA -0.199 56.173 56.400 -0.047 0.000 1.333 107 E CB -0.383 29.295 29.700 -0.037 0.000 1.138 107 E HN 0.583 nan 8.360 nan 0.000 0.492 108 I N 0.514 121.179 120.570 0.159 0.000 2.182 108 I HA -0.394 3.775 4.170 -0.001 0.000 0.248 108 I C 1.356 177.533 176.117 0.100 0.000 1.073 108 I CA 1.458 62.847 61.300 0.149 0.000 1.335 108 I CB -0.152 37.908 38.000 0.099 0.000 1.031 108 I HN 0.256 nan 8.210 nan 0.000 0.420 109 D N -0.117 120.326 120.400 0.072 0.000 2.219 109 D HA -0.143 4.496 4.640 -0.001 0.000 0.205 109 D C 1.926 178.262 176.300 0.061 0.000 0.970 109 D CA 0.784 54.817 54.000 0.055 0.000 0.851 109 D CB -0.505 40.318 40.800 0.038 0.000 0.943 109 D HN 0.423 nan 8.370 nan 0.000 0.488 110 N N 0.465 119.212 118.700 0.078 0.000 2.135 110 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 110 N C 1.779 177.333 175.510 0.074 0.000 1.027 110 N CA 0.873 53.969 53.050 0.077 0.000 0.849 110 N CB 0.249 38.786 38.487 0.083 0.000 1.002 110 N HN -0.053 nan 8.380 nan 0.000 0.425 111 V N 2.269 122.240 119.914 0.095 0.000 2.317 111 V HA -0.283 3.836 4.120 -0.001 0.000 0.251 111 V C 2.662 178.771 176.094 0.025 0.000 1.065 111 V CA 2.261 64.581 62.300 0.034 0.000 1.049 111 V CB -0.831 31.001 31.823 0.016 0.000 0.651 111 V HN 0.456 nan 8.190 nan 0.000 0.450 112 R N 0.503 121.031 120.500 0.046 0.000 2.075 112 R HA -0.154 4.186 4.340 -0.001 0.000 0.232 112 R C 2.332 178.667 176.300 0.058 0.000 1.126 112 R CA 1.886 58.018 56.100 0.053 0.000 0.963 112 R CB -0.314 30.019 30.300 0.056 0.000 0.858 112 R HN 0.417 nan 8.270 nan 0.000 0.435 113 K N 0.278 120.708 120.400 0.050 0.000 2.116 113 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 113 K C 2.192 178.815 176.600 0.039 0.000 1.052 113 K CA 1.390 57.705 56.287 0.047 0.000 0.952 113 K CB 0.147 32.671 32.500 0.040 0.000 0.729 113 K HN 0.360 nan 8.250 nan 0.000 0.446 114 S N 0.337 116.055 115.700 0.031 0.000 2.406 114 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 114 S C 1.943 176.538 174.600 -0.008 0.000 1.020 114 S CA 0.768 58.979 58.200 0.018 0.000 0.965 114 S CB -0.129 63.089 63.200 0.029 0.000 0.798 114 S HN 0.123 nan 8.310 nan 0.000 0.488 115 M N 2.063 121.660 119.600 -0.004 0.000 2.175 115 M HA 0.034 4.514 4.480 -0.001 0.000 0.264 115 M C 1.958 178.280 176.300 0.037 0.000 1.063 115 M CA 1.394 56.679 55.300 -0.025 0.000 1.119 115 M CB -0.524 32.052 32.600 -0.040 0.000 1.377 115 M HN 0.237 nan 8.290 nan 0.000 0.415 116 E N -0.758 119.509 120.200 0.112 0.000 2.028 116 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 116 E C 2.164 178.818 176.600 0.089 0.000 0.988 116 E CA 1.633 58.139 56.400 0.175 0.000 0.799 116 E CB -0.870 28.910 29.700 0.134 0.000 0.755 116 E HN 0.379 nan 8.360 nan 0.000 0.447 117 V N 2.338 122.269 119.914 0.029 0.000 2.295 117 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 117 V C 1.660 177.713 176.094 -0.068 0.000 1.049 117 V CA 2.284 64.568 62.300 -0.028 0.000 1.024 117 V CB -0.690 31.113 31.823 -0.034 0.000 0.648 117 V HN 0.306 nan 8.190 nan 0.000 0.447 118 N N -1.861 116.764 118.700 -0.125 0.000 2.356 118 N HA 0.090 4.829 4.740 -0.001 0.000 0.178 118 N C 1.437 176.601 175.510 -0.577 0.000 1.075 118 N CA 0.626 53.450 53.050 -0.376 0.000 0.889 118 N CB 0.224 38.551 38.487 -0.268 0.000 0.999 118 N HN 0.522 nan 8.380 nan 0.000 0.464 119 F N 0.687 120.398 119.950 -0.399 0.000 2.444 119 F HA 0.266 4.793 4.527 -0.001 0.000 0.263 119 F C 2.041 177.740 175.800 -0.168 0.000 0.912 119 F CA 0.423 58.224 58.000 -0.332 0.000 1.122 119 F CB -0.272 38.517 39.000 -0.352 0.000 1.246 119 F HN -0.182 nan 8.300 nan 0.000 0.752 120 H N 0.380 119.444 119.070 -0.010 0.000 2.330 120 H HA -0.238 4.317 4.556 -0.001 0.000 0.290 120 H C 2.443 177.713 175.328 -0.097 0.000 1.111 120 H CA 2.547 58.524 56.048 -0.118 0.000 1.226 120 H CB -0.447 29.332 29.762 0.028 0.000 1.355 120 H HN 0.374 nan 8.280 nan 0.000 0.485 121 S N 0.325 116.120 115.700 0.159 0.000 2.368 121 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 121 S C 1.872 176.660 174.600 0.314 0.000 1.030 121 S CA 1.192 59.528 58.200 0.227 0.000 0.999 121 S CB -0.603 62.750 63.200 0.254 0.000 0.844 121 S HN 0.210 nan 8.310 nan 0.000 0.459 122 F N 2.175 122.157 119.950 0.052 0.000 2.120 122 F HA -0.057 4.469 4.527 -0.001 0.000 0.300 122 F C 2.628 178.495 175.800 0.113 0.000 1.095 122 F CA 0.228 58.284 58.000 0.093 0.000 1.249 122 F CB -1.178 37.885 39.000 0.104 0.000 0.995 122 F HN 0.076 nan 8.300 nan 0.000 0.480 123 V N -1.134 118.781 119.914 0.002 0.000 2.453 123 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 123 V C 2.317 178.378 176.094 -0.054 0.000 1.048 123 V CA 1.182 63.330 62.300 -0.254 0.000 1.049 123 V CB -0.714 30.664 31.823 -0.742 0.000 0.672 123 V HN 0.144 nan 8.190 nan 0.000 0.457 124 V N -0.170 119.742 119.914 -0.002 0.000 2.270 124 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 124 V C 2.353 178.483 176.094 0.060 0.000 1.043 124 V CA 1.854 64.172 62.300 0.030 0.000 1.014 124 V CB -0.495 31.355 31.823 0.045 0.000 0.645 124 V HN 0.420 nan 8.190 nan 0.000 0.447 125 L N -0.005 121.270 121.223 0.087 0.000 2.051 125 L HA -0.253 4.087 4.340 -0.001 0.000 0.214 125 L C 2.602 179.521 176.870 0.083 0.000 1.076 125 L CA 1.994 56.887 54.840 0.087 0.000 0.758 125 L CB -0.705 41.398 42.059 0.073 0.000 0.890 125 L HN 0.311 nan 8.230 nan 0.000 0.433 126 S N -0.916 114.857 115.700 0.121 0.000 2.368 126 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 126 S C 1.993 176.673 174.600 0.134 0.000 1.029 126 S CA 1.133 59.435 58.200 0.170 0.000 0.988 126 S CB -0.125 63.276 63.200 0.334 0.000 0.838 126 S HN 0.161 nan 8.310 nan 0.000 0.462 127 V N 2.157 122.131 119.914 0.099 0.000 2.270 127 V HA -0.157 3.963 4.120 -0.001 0.000 0.245 127 V C 2.695 178.825 176.094 0.061 0.000 1.043 127 V CA 1.577 63.928 62.300 0.085 0.000 1.014 127 V CB -1.320 30.539 31.823 0.060 0.000 0.645 127 V HN 0.514 nan 8.190 nan 0.000 0.447 128 A N 0.387 123.233 122.820 0.042 0.000 1.896 128 A HA -0.298 4.021 4.320 -0.001 0.000 0.220 128 A C 2.339 179.931 177.584 0.012 0.000 1.206 128 A CA 2.759 54.806 52.037 0.018 0.000 0.647 128 A CB -0.991 18.013 19.000 0.008 0.000 0.828 128 A HN 0.664 nan 8.150 nan 0.000 0.455 129 A N -2.126 120.708 122.820 0.024 0.000 2.119 129 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 129 A C 1.997 179.597 177.584 0.027 0.000 1.153 129 A CA 1.855 53.898 52.037 0.011 0.000 0.692 129 A CB -0.445 18.565 19.000 0.017 0.000 0.799 129 A HN 0.529 nan 8.150 nan 0.000 0.458 130 M N 0.606 120.241 119.600 0.057 0.000 2.065 130 M HA -0.049 4.430 4.480 -0.001 0.000 0.259 130 M C -0.894 175.421 176.300 0.024 0.000 1.069 130 M CA 1.675 57.021 55.300 0.077 0.000 1.110 130 M CB -1.319 31.357 32.600 0.127 0.000 1.328 130 M HN 0.124 nan 8.290 nan 0.000 0.405 131 P HA -0.224 nan 4.420 nan 0.000 0.217 131 P C 1.613 178.897 177.300 -0.026 0.000 1.162 131 P CA 2.191 65.282 63.100 -0.015 0.000 0.901 131 P CB -0.370 31.321 31.700 -0.015 0.000 0.793 132 M N -2.153 117.431 119.600 -0.027 0.000 2.200 132 M HA -0.047 4.433 4.480 -0.001 0.000 0.265 132 M C 2.242 178.522 176.300 -0.033 0.000 1.066 132 M CA 1.519 56.796 55.300 -0.038 0.000 1.127 132 M CB -1.114 31.456 32.600 -0.050 0.000 1.379 132 M HN -0.126 nan 8.290 nan 0.000 0.420 133 L N 0.181 121.394 121.223 -0.017 0.000 2.081 133 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 133 L C 2.677 179.529 176.870 -0.030 0.000 1.080 133 L CA 1.446 56.281 54.840 -0.007 0.000 0.754 133 L CB -0.506 41.574 42.059 0.036 0.000 0.893 133 L HN 0.379 nan 8.230 nan 0.000 0.433 134 M N -1.267 118.306 119.600 -0.047 0.000 2.098 134 M HA -0.209 4.271 4.480 -0.001 0.000 0.262 134 M C 2.363 178.620 176.300 -0.071 0.000 1.072 134 M CA 1.681 56.930 55.300 -0.084 0.000 1.133 134 M CB -0.212 32.330 32.600 -0.097 0.000 1.344 134 M HN 0.209 nan 8.290 nan 0.000 0.414 135 Q N -0.592 119.174 119.800 -0.056 0.000 2.181 135 Q HA -0.172 4.167 4.340 -0.001 0.000 0.205 135 Q C 2.034 178.005 176.000 -0.049 0.000 0.980 135 Q CA 1.891 57.663 55.803 -0.051 0.000 0.862 135 Q CB -0.398 28.313 28.738 -0.046 0.000 0.905 135 Q HN 0.569 nan 8.270 nan 0.000 0.429 136 S N -0.280 115.392 115.700 -0.046 0.000 2.528 136 S HA -0.052 4.418 4.470 -0.001 0.000 0.219 136 S C 0.490 175.067 174.600 -0.038 0.000 0.985 136 S CA -0.077 58.098 58.200 -0.043 0.000 0.914 136 S CB 0.205 63.379 63.200 -0.043 0.000 0.776 136 S HN 0.326 nan 8.310 nan 0.000 0.526 137 Q N 0.511 120.285 119.800 -0.042 0.000 2.468 137 Q HA -0.129 4.211 4.340 -0.001 0.000 0.289 137 Q C 0.537 176.525 176.000 -0.020 0.000 1.299 137 Q CA 0.444 56.223 55.803 -0.040 0.000 0.838 137 Q CB -2.356 26.358 28.738 -0.039 0.000 1.195 137 Q HN 0.734 nan 8.270 nan 0.000 0.456 138 G N -0.237 108.557 108.800 -0.011 0.000 2.882 138 G HA2 0.670 4.630 3.960 -0.001 0.000 0.164 138 G HA3 0.670 4.630 3.960 -0.001 0.000 0.164 138 G C -0.330 174.584 174.900 0.024 0.000 1.429 138 G CA 0.153 45.255 45.100 0.002 0.000 1.059 138 G HN 0.215 nan 8.290 nan 0.000 0.581 139 S N -1.421 114.295 115.700 0.027 0.000 2.547 139 S HA 0.540 5.010 4.470 -0.001 0.000 0.270 139 S C -1.255 173.353 174.600 0.015 0.000 1.150 139 S CA -0.395 57.824 58.200 0.032 0.000 0.850 139 S CB 1.691 64.901 63.200 0.017 0.000 1.118 139 S HN 0.501 nan 8.310 nan 0.000 0.461 140 I N 1.471 122.043 120.570 0.003 0.000 2.499 140 I HA 0.661 4.831 4.170 -0.001 0.000 0.288 140 I C -0.434 175.614 176.117 -0.115 0.000 1.048 140 I CA -0.811 60.459 61.300 -0.050 0.000 1.062 140 I CB 1.889 39.884 38.000 -0.008 0.000 1.238 140 I HN 0.744 nan 8.210 nan 0.000 0.426 141 A N 6.314 129.036 122.820 -0.163 0.000 2.287 141 A HA 0.729 5.049 4.320 -0.001 0.000 0.317 141 A C -0.667 176.763 177.584 -0.255 0.000 1.220 141 A CA -0.482 51.451 52.037 -0.174 0.000 0.835 141 A CB 1.076 19.994 19.000 -0.135 0.000 1.180 141 A HN 0.445 nan 8.150 nan 0.000 0.500 142 V N 4.415 124.167 119.914 -0.271 0.000 2.294 142 V HA 0.201 4.320 4.120 -0.001 0.000 0.272 142 V C -0.016 176.013 176.094 -0.108 0.000 1.027 142 V CA -0.455 61.675 62.300 -0.283 0.000 0.823 142 V CB 1.000 32.535 31.823 -0.480 0.000 1.030 142 V HN 0.615 nan 8.190 nan 0.000 0.457 143 V N 4.688 124.596 119.914 -0.011 0.000 2.455 143 V HA 0.516 4.635 4.120 -0.001 0.000 0.273 143 V C 0.532 176.671 176.094 0.075 0.000 1.045 143 V CA 0.593 62.905 62.300 0.020 0.000 0.976 143 V CB 1.072 32.910 31.823 0.026 0.000 0.993 143 V HN 0.930 nan 8.190 nan 0.000 0.475 144 S N 3.813 119.518 115.700 0.007 0.000 3.359 144 S HA 0.844 5.313 4.470 -0.001 0.000 0.323 144 S C -0.685 173.919 174.600 0.006 0.000 1.143 144 S CA -0.218 57.978 58.200 -0.008 0.000 0.989 144 S CB 2.161 65.335 63.200 -0.044 0.000 1.375 144 S HN 0.736 nan 8.310 nan 0.000 0.728 145 S N -0.372 115.332 115.700 0.006 0.000 2.547 145 S HA 0.381 4.850 4.470 -0.001 0.000 0.270 145 S C 0.534 175.186 174.600 0.086 0.000 1.150 145 S CA -0.443 57.795 58.200 0.064 0.000 0.850 145 S CB 1.089 64.373 63.200 0.140 0.000 1.118 145 S HN 0.523 nan 8.310 nan 0.000 0.461 146 V N 1.666 121.657 119.914 0.127 0.000 2.278 146 V HA -0.299 3.820 4.120 -0.001 0.000 0.251 146 V C 2.551 178.810 176.094 0.275 0.000 1.062 146 V CA 2.750 65.171 62.300 0.201 0.000 1.038 146 V CB -0.957 31.008 31.823 0.236 0.000 0.646 146 V HN 1.077 nan 8.190 nan 0.000 0.447 147 A N -0.240 122.787 122.820 0.346 0.000 2.272 147 A HA -0.015 4.304 4.320 -0.001 0.000 0.213 147 A C 1.985 179.775 177.584 0.344 0.000 1.183 147 A CA 1.404 53.688 52.037 0.412 0.000 0.719 147 A CB -0.749 18.493 19.000 0.403 0.000 0.771 147 A HN 0.627 nan 8.150 nan 0.000 0.484 148 G N -1.997 106.904 108.800 0.168 0.000 3.126 148 G HA2 0.220 4.179 3.960 -0.001 0.000 0.224 148 G HA3 0.220 4.179 3.960 -0.001 0.000 0.224 148 G C 1.219 175.852 174.900 -0.445 0.000 1.142 148 G CA 0.109 45.212 45.100 0.005 0.000 0.759 148 G HN 0.303 nan 8.290 nan 0.000 0.550 149 K N -0.321 119.944 120.400 -0.226 0.000 2.504 149 K HA 0.313 4.632 4.320 -0.001 0.000 0.203 149 K C 1.039 177.622 176.600 -0.028 0.000 1.350 149 K CA 0.147 56.263 56.287 -0.284 0.000 0.953 149 K CB 0.715 33.190 32.500 -0.041 0.000 1.243 149 K HN 0.530 nan 8.250 nan 0.000 0.534 150 I N -1.350 119.338 120.570 0.198 0.000 3.595 150 I HA 0.552 4.721 4.170 -0.001 0.000 0.289 150 I C -0.703 175.598 176.117 0.308 0.000 1.145 150 I CA -0.894 60.556 61.300 0.250 0.000 1.071 150 I CB 2.018 40.045 38.000 0.046 0.000 1.364 150 I HN -0.088 nan 8.210 nan 0.000 0.486 151 T N -1.217 113.378 114.554 0.069 0.000 2.916 151 T HA 0.604 4.953 4.350 -0.001 0.000 0.298 151 T C -1.491 173.126 174.700 -0.138 0.000 1.031 151 T CA -0.440 61.685 62.100 0.040 0.000 0.993 151 T CB 1.103 69.961 68.868 -0.017 0.000 1.045 151 T HN 0.482 nan 8.240 nan 0.000 0.454 152 Y N 1.710 122.045 120.300 0.058 0.000 2.352 152 Y HA 0.520 5.070 4.550 -0.000 0.000 0.339 152 Y C -2.193 173.728 175.900 0.035 0.000 0.992 152 Y CA -2.404 55.726 58.100 0.050 0.000 1.100 152 Y CB 1.140 39.612 38.460 0.020 0.000 1.192 152 Y HN 0.524 nan 8.280 nan 0.000 0.458 153 P HA 0.098 nan 4.420 nan 0.000 0.261 153 P C -0.043 177.291 177.300 0.056 0.000 1.173 153 P CA 0.783 63.968 63.100 0.141 0.000 0.760 153 P CB 0.325 32.133 31.700 0.180 0.000 0.783 154 L N 1.351 122.570 121.223 -0.006 0.000 2.123 154 L HA -0.131 4.208 4.340 -0.001 0.000 0.482 154 L C 0.493 177.322 176.870 -0.068 0.000 0.760 154 L CA 0.365 55.129 54.840 -0.128 0.000 2.423 154 L CB -1.670 40.254 42.059 -0.225 0.000 1.140 154 L HN 0.442 nan 8.230 nan 0.000 0.553 155 I N -4.738 115.832 120.570 -0.001 0.000 3.251 155 I HA 0.526 4.696 4.170 -0.001 0.000 0.319 155 I C 1.529 177.678 176.117 0.052 0.000 1.488 155 I CA 0.178 61.489 61.300 0.017 0.000 0.899 155 I CB 0.472 38.474 38.000 0.003 0.000 1.621 155 I HN -0.018 nan 8.210 nan 0.000 0.629 156 A N 2.265 125.071 122.820 -0.024 0.000 1.903 156 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 156 A C -0.046 177.443 177.584 -0.159 0.000 1.191 156 A CA 2.479 54.434 52.037 -0.138 0.000 0.638 156 A CB -1.876 16.961 19.000 -0.272 0.000 0.823 156 A HN 0.484 nan 8.150 nan 0.000 0.451 157 P HA -0.149 nan 4.420 nan 0.000 0.217 157 P C 1.532 178.819 177.300 -0.021 0.000 1.150 157 P CA 1.312 64.364 63.100 -0.080 0.000 0.832 157 P CB -0.189 31.507 31.700 -0.006 0.000 0.787 158 Y N 0.112 120.351 120.300 -0.101 0.000 2.133 158 Y HA -0.167 4.383 4.550 -0.001 0.000 0.287 158 Y C 2.732 178.599 175.900 -0.055 0.000 1.134 158 Y CA 2.010 60.061 58.100 -0.083 0.000 1.133 158 Y CB -0.785 37.620 38.460 -0.092 0.000 0.987 158 Y HN -0.131 nan 8.280 nan 0.000 0.502 159 S N 0.143 115.773 115.700 -0.117 0.000 2.399 159 S HA -0.194 4.275 4.470 -0.001 0.000 0.231 159 S C 2.153 176.660 174.600 -0.154 0.000 1.022 159 S CA 1.104 59.234 58.200 -0.117 0.000 0.983 159 S CB -0.801 62.382 63.200 -0.027 0.000 0.803 159 S HN 0.647 nan 8.310 nan 0.000 0.480 160 A N 1.238 123.927 122.820 -0.217 0.000 1.902 160 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 160 A C 2.434 179.916 177.584 -0.169 0.000 1.181 160 A CA 2.217 54.114 52.037 -0.234 0.000 0.623 160 A CB -1.155 17.704 19.000 -0.234 0.000 0.818 160 A HN 0.797 nan 8.150 nan 0.000 0.443 161 S N -0.683 114.899 115.700 -0.196 0.000 2.406 161 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 161 S C 1.827 176.340 174.600 -0.145 0.000 1.020 161 S CA 1.185 59.265 58.200 -0.200 0.000 0.965 161 S CB -0.140 62.951 63.200 -0.182 0.000 0.798 161 S HN 0.404 nan 8.310 nan 0.000 0.488 162 K N 0.868 121.162 120.400 -0.176 0.000 2.076 162 K HA 0.219 4.539 4.320 -0.001 0.000 0.204 162 K C 1.653 178.287 176.600 0.057 0.000 1.051 162 K CA 0.604 56.827 56.287 -0.107 0.000 0.949 162 K CB -0.971 31.384 32.500 -0.243 0.000 0.726 162 K HN 0.401 nan 8.250 nan 0.000 0.443 163 F N 1.865 121.742 119.950 -0.122 0.000 2.087 163 F HA -0.286 4.241 4.527 -0.001 0.000 0.299 163 F C 2.417 178.182 175.800 -0.057 0.000 1.100 163 F CA 1.724 59.681 58.000 -0.072 0.000 1.226 163 F CB -0.852 38.094 39.000 -0.090 0.000 0.983 163 F HN 0.061 nan 8.300 nan 0.000 0.479 164 A N -0.207 122.645 122.820 0.054 0.000 1.940 164 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 164 A C 2.290 179.978 177.584 0.174 0.000 1.176 164 A CA 1.575 53.525 52.037 -0.145 0.000 0.631 164 A CB -1.079 17.490 19.000 -0.719 0.000 0.814 164 A HN 0.419 nan 8.150 nan 0.000 0.446 165 L N -0.546 120.867 121.223 0.318 0.000 2.017 165 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 165 L C 2.526 179.672 176.870 0.461 0.000 1.073 165 L CA 1.714 56.884 54.840 0.551 0.000 0.745 165 L CB -0.571 41.681 42.059 0.322 0.000 0.894 165 L HN 0.421 nan 8.230 nan 0.000 0.432 166 D N 0.065 120.586 120.400 0.202 0.000 2.133 166 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 166 D C 2.030 178.415 176.300 0.141 0.000 0.997 166 D CA 1.699 55.760 54.000 0.102 0.000 0.840 166 D CB -0.119 40.640 40.800 -0.068 0.000 0.947 166 D HN 0.275 nan 8.370 nan 0.000 0.452 167 G N -0.994 107.897 108.800 0.152 0.000 2.394 167 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.215 167 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.215 167 G C 1.581 176.564 174.900 0.140 0.000 1.165 167 G CA 0.548 45.718 45.100 0.117 0.000 0.784 167 G HN 0.355 nan 8.290 nan 0.000 0.535 168 F N 0.657 120.682 119.950 0.124 0.000 2.074 168 F HA 0.167 4.694 4.527 -0.001 0.000 0.293 168 F C 2.276 178.044 175.800 -0.052 0.000 1.116 168 F CA 1.164 59.194 58.000 0.050 0.000 1.212 168 F CB -0.195 38.882 39.000 0.127 0.000 0.998 168 F HN 0.091 nan 8.300 nan 0.000 0.471 169 F N 0.415 120.446 119.950 0.135 0.000 2.163 169 F HA -0.118 4.408 4.527 -0.001 0.000 0.297 169 F C 2.681 178.389 175.800 -0.154 0.000 1.094 169 F CA 1.486 59.455 58.000 -0.052 0.000 1.290 169 F CB -1.094 37.977 39.000 0.118 0.000 1.017 169 F HN -0.106 nan 8.300 nan 0.000 0.483 170 S N -0.427 115.327 115.700 0.090 0.000 2.374 170 S HA -0.223 4.247 4.470 -0.001 0.000 0.227 170 S C 2.100 176.656 174.600 -0.073 0.000 1.037 170 S CA 1.978 60.184 58.200 0.010 0.000 1.024 170 S CB -0.794 62.424 63.200 0.030 0.000 0.861 170 S HN 0.392 nan 8.310 nan 0.000 0.456 171 T N 2.401 116.878 114.554 -0.128 0.000 2.720 171 T HA -0.068 4.282 4.350 -0.001 0.000 0.268 171 T C 1.745 176.278 174.700 -0.278 0.000 1.037 171 T CA 1.094 63.091 62.100 -0.172 0.000 1.144 171 T CB -0.444 68.306 68.868 -0.197 0.000 0.864 171 T HN 0.151 nan 8.240 nan 0.000 0.444 172 L N 0.918 121.858 121.223 -0.472 0.000 2.046 172 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 172 L C 2.574 179.113 176.870 -0.552 0.000 1.077 172 L CA 1.680 56.136 54.840 -0.639 0.000 0.747 172 L CB -0.447 41.115 42.059 -0.830 0.000 0.896 172 L HN 0.070 nan 8.230 nan 0.000 0.432 173 R N -0.722 119.610 120.500 -0.280 0.000 2.094 173 R HA -0.212 4.127 4.340 -0.001 0.000 0.239 173 R C 2.455 178.718 176.300 -0.062 0.000 1.137 173 R CA 2.184 58.213 56.100 -0.117 0.000 0.943 173 R CB -0.375 29.907 30.300 -0.030 0.000 0.850 173 R HN 0.651 nan 8.270 nan 0.000 0.433 174 S N -0.119 115.539 115.700 -0.070 0.000 2.406 174 S HA -0.095 4.375 4.470 -0.001 0.000 0.228 174 S C 1.684 176.276 174.600 -0.013 0.000 1.020 174 S CA 1.047 59.233 58.200 -0.023 0.000 0.965 174 S CB -0.199 62.997 63.200 -0.007 0.000 0.798 174 S HN 0.424 nan 8.310 nan 0.000 0.488 175 E N 0.480 120.665 120.200 -0.024 0.000 2.072 175 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 175 E C 1.611 178.328 176.600 0.195 0.000 0.985 175 E CA 0.980 57.410 56.400 0.050 0.000 0.801 175 E CB -0.261 29.452 29.700 0.022 0.000 0.750 175 E HN 0.464 nan 8.360 nan 0.000 0.452 176 F N 1.117 121.040 119.950 -0.046 0.000 2.171 176 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 176 F C 2.231 177.998 175.800 -0.054 0.000 1.090 176 F CA 0.662 58.638 58.000 -0.039 0.000 1.293 176 F CB -0.840 38.148 39.000 -0.021 0.000 1.013 176 F HN 0.054 nan 8.300 nan 0.000 0.486 177 L N -0.675 120.626 121.223 0.129 0.000 2.017 177 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 177 L C 2.240 179.071 176.870 -0.064 0.000 1.073 177 L CA 1.147 55.996 54.840 0.015 0.000 0.745 177 L CB -0.424 41.628 42.059 -0.012 0.000 0.894 177 L HN -0.101 nan 8.230 nan 0.000 0.432 178 V N 0.400 120.251 119.914 -0.106 0.000 2.515 178 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 178 V C 1.619 177.630 176.094 -0.139 0.000 1.058 178 V CA 1.593 63.754 62.300 -0.233 0.000 1.064 178 V CB -0.667 30.934 31.823 -0.369 0.000 0.675 178 V HN 0.512 nan 8.190 nan 0.000 0.461 179 N N 0.116 118.786 118.700 -0.051 0.000 2.268 179 N HA 0.054 4.794 4.740 -0.001 0.000 0.204 179 N C 0.237 175.708 175.510 -0.064 0.000 1.124 179 N CA 0.010 53.038 53.050 -0.036 0.000 0.838 179 N CB 0.227 38.720 38.487 0.009 0.000 0.994 179 N HN 0.316 nan 8.380 nan 0.000 0.489 180 K N -0.540 119.819 120.400 -0.068 0.000 3.035 180 K HA -0.132 4.188 4.320 -0.001 0.000 0.262 180 K C -0.636 175.898 176.600 -0.110 0.000 1.024 180 K CA 0.272 56.514 56.287 -0.075 0.000 0.748 180 K CB -2.514 29.944 32.500 -0.070 0.000 1.247 180 K HN -0.009 nan 8.250 nan 0.000 0.482 181 V N 1.623 121.444 119.914 -0.155 0.000 2.461 181 V HA 0.128 4.247 4.120 -0.001 0.000 0.275 181 V C 1.257 177.211 176.094 -0.233 0.000 1.047 181 V CA -0.399 61.707 62.300 -0.324 0.000 0.955 181 V CB 1.396 32.745 31.823 -0.790 0.000 0.988 181 V HN 0.326 nan 8.190 nan 0.000 0.471 182 N N 4.347 122.934 118.700 -0.189 0.000 3.040 182 N HA 0.275 5.014 4.740 -0.001 0.000 0.305 182 N C -1.140 174.334 175.510 -0.060 0.000 1.611 182 N CA -0.163 52.837 53.050 -0.082 0.000 1.049 182 N CB 0.811 39.263 38.487 -0.059 0.000 1.342 182 N HN 0.474 nan 8.380 nan 0.000 0.497 183 V N 1.895 121.787 119.914 -0.037 0.000 2.350 183 V HA 0.249 4.369 4.120 -0.001 0.000 0.285 183 V C 0.425 176.654 176.094 0.226 0.000 1.014 183 V CA -0.817 61.536 62.300 0.088 0.000 0.831 183 V CB 1.015 32.914 31.823 0.126 0.000 1.000 183 V HN 0.417 nan 8.190 nan 0.000 0.433 184 S N 5.620 121.401 115.700 0.134 0.000 2.652 184 S HA 0.786 5.255 4.470 -0.001 0.000 0.270 184 S C -0.491 174.171 174.600 0.104 0.000 1.243 184 S CA -0.603 57.666 58.200 0.116 0.000 0.999 184 S CB 1.441 64.679 63.200 0.062 0.000 0.973 184 S HN 0.537 nan 8.310 nan 0.000 0.544 185 I N 1.419 122.029 120.570 0.067 0.000 2.531 185 I HA 0.217 4.386 4.170 -0.001 0.000 0.283 185 I C -0.850 175.256 176.117 -0.018 0.000 1.083 185 I CA -0.281 61.038 61.300 0.031 0.000 1.071 185 I CB 2.119 40.160 38.000 0.067 0.000 1.210 185 I HN 0.628 nan 8.210 nan 0.000 0.450 186 T N 6.696 121.213 114.554 -0.062 0.000 2.770 186 T HA 0.399 4.748 4.350 -0.001 0.000 0.297 186 T C -0.432 174.195 174.700 -0.122 0.000 0.997 186 T CA -0.324 61.730 62.100 -0.076 0.000 0.949 186 T CB 1.177 70.002 68.868 -0.072 0.000 0.941 186 T HN 0.208 nan 8.240 nan 0.000 0.457 187 L N 4.254 125.402 121.223 -0.125 0.000 2.290 187 L HA 0.500 4.840 4.340 -0.001 0.000 0.284 187 L C -0.690 176.056 176.870 -0.208 0.000 1.078 187 L CA -0.290 54.459 54.840 -0.151 0.000 0.815 187 L CB 0.248 42.236 42.059 -0.120 0.000 1.162 187 L HN 0.703 nan 8.230 nan 0.000 0.435 188 C N 6.520 125.708 119.300 -0.187 0.000 2.298 188 C HA 0.549 5.009 4.460 -0.001 0.000 0.323 188 C C -0.232 174.639 174.990 -0.199 0.000 1.284 188 C CA -0.915 57.985 59.018 -0.197 0.000 1.577 188 C CB 0.258 27.921 27.740 -0.129 0.000 2.249 188 C HN 0.506 nan 8.230 nan 0.000 0.497 189 I N 5.773 126.161 120.570 -0.303 0.000 2.359 189 I HA 0.373 4.542 4.170 -0.001 0.000 0.284 189 I C -0.210 175.882 176.117 -0.042 0.000 1.018 189 I CA -0.245 60.915 61.300 -0.235 0.000 1.173 189 I CB 0.665 38.354 38.000 -0.519 0.000 1.326 189 I HN 0.479 nan 8.210 nan 0.000 0.462 190 L N 5.446 126.686 121.223 0.029 0.000 2.296 190 L HA 0.615 4.955 4.340 -0.001 0.000 0.286 190 L C 1.013 177.929 176.870 0.077 0.000 1.023 190 L CA -0.542 54.353 54.840 0.091 0.000 0.812 190 L CB 1.713 43.825 42.059 0.088 0.000 1.223 190 L HN 0.600 nan 8.230 nan 0.000 0.421 191 G N 2.753 111.595 108.800 0.070 0.000 2.553 191 G HA2 0.309 4.269 3.960 -0.001 0.000 0.278 191 G HA3 0.309 4.269 3.960 -0.001 0.000 0.278 191 G C -0.052 174.848 174.900 -0.001 0.000 1.349 191 G CA -0.771 44.344 45.100 0.026 0.000 1.037 191 G HN 0.463 nan 8.290 nan 0.000 0.508 192 L N -0.181 121.008 121.223 -0.055 0.000 2.529 192 L HA 0.102 4.442 4.340 -0.001 0.000 0.287 192 L C -0.464 176.420 176.870 0.024 0.000 1.241 192 L CA 0.238 55.045 54.840 -0.055 0.000 0.857 192 L CB 0.254 42.288 42.059 -0.043 0.000 1.113 192 L HN 0.174 nan 8.230 nan 0.000 0.504 193 I N 2.912 123.502 120.570 0.035 0.000 2.607 193 I HA 0.119 4.289 4.170 -0.001 0.000 0.290 193 I C -0.273 175.874 176.117 0.050 0.000 1.129 193 I CA -0.873 60.473 61.300 0.077 0.000 1.042 193 I CB 1.627 39.683 38.000 0.092 0.000 1.242 193 I HN 0.492 nan 8.210 nan 0.000 0.421 194 D N 3.304 123.740 120.400 0.060 0.000 2.977 194 D HA -0.009 4.631 4.640 -0.001 0.000 0.241 194 D C 0.435 176.753 176.300 0.029 0.000 1.206 194 D CA -0.207 53.819 54.000 0.043 0.000 0.902 194 D CB -0.517 40.312 40.800 0.049 0.000 1.131 194 D HN 0.550 nan 8.370 nan 0.000 0.447 195 T N -3.418 111.149 114.554 0.022 0.000 2.898 195 T HA 0.074 4.424 4.350 -0.001 0.000 0.301 195 T C 1.116 175.824 174.700 0.013 0.000 1.049 195 T CA -0.656 61.452 62.100 0.013 0.000 1.095 195 T CB 2.073 70.947 68.868 0.011 0.000 0.976 195 T HN 0.225 nan 8.240 nan 0.000 0.539 196 E N 0.651 120.855 120.200 0.007 0.000 2.058 196 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 196 E C 2.291 178.899 176.600 0.012 0.000 0.997 196 E CA 1.793 58.196 56.400 0.005 0.000 0.801 196 E CB -0.400 29.295 29.700 -0.008 0.000 0.746 196 E HN 0.922 nan 8.360 nan 0.000 0.450 197 T N -1.292 113.274 114.554 0.020 0.000 2.833 197 T HA -0.077 4.273 4.350 -0.001 0.000 0.269 197 T C 1.682 176.434 174.700 0.088 0.000 1.054 197 T CA 1.424 63.561 62.100 0.061 0.000 1.135 197 T CB -0.171 68.751 68.868 0.091 0.000 0.869 197 T HN 0.205 nan 8.240 nan 0.000 0.466 198 A N 0.520 123.362 122.820 0.037 0.000 2.132 198 A HA 0.318 4.638 4.320 -0.001 0.000 0.213 198 A C 2.164 179.753 177.584 0.008 0.000 1.154 198 A CA 0.375 52.413 52.037 0.002 0.000 0.753 198 A CB -0.279 18.706 19.000 -0.026 0.000 0.826 198 A HN 0.518 nan 8.150 nan 0.000 0.469 199 I N 0.311 120.892 120.570 0.019 0.000 2.193 199 I HA -0.128 4.042 4.170 -0.001 0.000 0.240 199 I C 2.113 178.245 176.117 0.024 0.000 1.084 199 I CA 1.259 62.573 61.300 0.023 0.000 1.365 199 I CB -1.426 36.587 38.000 0.022 0.000 1.064 199 I HN 0.268 nan 8.210 nan 0.000 0.410 200 K N 0.940 121.356 120.400 0.026 0.000 2.074 200 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 200 K C 2.085 178.711 176.600 0.044 0.000 1.048 200 K CA 1.787 58.091 56.287 0.028 0.000 0.926 200 K CB -0.195 32.313 32.500 0.013 0.000 0.713 200 K HN 0.324 nan 8.250 nan 0.000 0.444 201 A N 0.703 123.558 122.820 0.059 0.000 2.067 201 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 201 A C 1.927 179.507 177.584 -0.006 0.000 1.156 201 A CA 1.682 53.744 52.037 0.042 0.000 0.683 201 A CB -0.339 18.669 19.000 0.014 0.000 0.808 201 A HN 0.457 nan 8.150 nan 0.000 0.455 202 T N -1.919 112.637 114.554 0.003 0.000 3.054 202 T HA 0.182 4.531 4.350 -0.001 0.000 0.255 202 T C 0.761 175.487 174.700 0.043 0.000 1.035 202 T CA 0.432 62.546 62.100 0.023 0.000 0.941 202 T CB -0.580 68.315 68.868 0.045 0.000 1.026 202 T HN 0.450 nan 8.240 nan 0.000 0.533 203 S N 1.135 116.854 115.700 0.031 0.000 2.533 203 S HA 0.473 4.942 4.470 -0.001 0.000 0.282 203 S C 1.532 176.146 174.600 0.024 0.000 1.304 203 S CA 0.025 58.242 58.200 0.028 0.000 1.063 203 S CB 0.223 63.435 63.200 0.021 0.000 0.881 203 S HN 1.282 nan 8.310 nan 0.000 0.493 204 G N 2.352 111.164 108.800 0.021 0.000 2.153 204 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.252 204 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.252 204 G C 0.213 175.125 174.900 0.019 0.000 0.994 204 G CA 0.599 45.709 45.100 0.016 0.000 0.698 204 G HN 0.744 nan 8.290 nan 0.000 0.521 205 I N -2.591 117.997 120.570 0.030 0.000 3.620 205 I HA 0.333 4.503 4.170 -0.001 0.000 0.255 205 I C 0.550 176.715 176.117 0.081 0.000 1.124 205 I CA -0.452 60.872 61.300 0.040 0.000 1.526 205 I CB 0.463 38.477 38.000 0.022 0.000 1.681 205 I HN 0.060 nan 8.210 nan 0.000 0.420 206 Y N 2.679 122.964 120.300 -0.025 0.000 2.326 206 Y HA 0.389 4.939 4.550 -0.001 0.000 0.337 206 Y C 0.532 176.430 175.900 -0.004 0.000 1.023 206 Y CA -0.251 57.841 58.100 -0.014 0.000 1.143 206 Y CB 0.963 39.396 38.460 -0.045 0.000 1.183 206 Y HN 0.049 nan 8.280 nan 0.000 0.485 207 L N 5.010 125.992 121.223 -0.400 0.000 2.567 207 L HA 0.299 4.639 4.340 -0.001 0.000 0.225 207 L C 1.373 178.080 176.870 -0.271 0.000 1.119 207 L CA 0.092 54.772 54.840 -0.267 0.000 0.871 207 L CB -0.527 41.407 42.059 -0.208 0.000 1.036 207 L HN 0.752 nan 8.230 nan 0.000 0.459 208 G N 1.222 109.720 108.800 -0.503 0.000 2.667 208 G HA2 0.316 4.276 3.960 -0.001 0.000 0.250 208 G HA3 0.316 4.276 3.960 -0.001 0.000 0.250 208 G C -2.115 172.849 174.900 0.106 0.000 1.212 208 G CA -0.597 44.446 45.100 -0.095 0.000 0.874 208 G HN -0.049 nan 8.290 nan 0.000 0.561 209 P HA 0.415 nan 4.420 nan 0.000 0.273 209 P C -0.720 176.642 177.300 0.105 0.000 1.250 209 P CA -0.139 63.010 63.100 0.082 0.000 0.793 209 P CB 1.085 32.818 31.700 0.055 0.000 1.011 210 A N 0.871 123.734 122.820 0.072 0.000 2.343 210 A HA 0.572 4.892 4.320 -0.001 0.000 0.308 210 A C -0.070 177.548 177.584 0.057 0.000 1.092 210 A CA -0.494 51.582 52.037 0.065 0.000 0.751 210 A CB 0.868 19.906 19.000 0.064 0.000 1.203 210 A HN 0.439 nan 8.150 nan 0.000 0.452 211 S N 2.492 118.229 115.700 0.062 0.000 2.632 211 S HA 0.620 5.090 4.470 -0.001 0.000 0.271 211 S C -2.686 172.023 174.600 0.181 0.000 1.260 211 S CA -1.151 57.113 58.200 0.107 0.000 1.010 211 S CB 0.637 63.861 63.200 0.040 0.000 0.965 211 S HN 0.578 nan 8.310 nan 0.000 0.534 212 P HA 0.198 nan 4.420 nan 0.000 0.276 212 P C 0.156 177.520 177.300 0.106 0.000 1.235 212 P CA -0.490 62.693 63.100 0.137 0.000 0.772 212 P CB 0.340 32.114 31.700 0.123 0.000 0.871 213 K N 2.010 122.445 120.400 0.058 0.000 2.218 213 K HA -0.222 4.098 4.320 -0.001 0.000 0.205 213 K C 1.010 177.608 176.600 -0.004 0.000 1.046 213 K CA 1.644 57.942 56.287 0.018 0.000 0.933 213 K CB -0.319 32.181 32.500 0.002 0.000 0.728 213 K HN 0.348 nan 8.250 nan 0.000 0.454 214 E N 1.284 121.500 120.200 0.028 0.000 2.076 214 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 214 E C 1.906 178.582 176.600 0.126 0.000 0.979 214 E CA 0.854 57.297 56.400 0.072 0.000 0.807 214 E CB 0.024 29.783 29.700 0.098 0.000 0.761 214 E HN 0.343 nan 8.360 nan 0.000 0.454 215 E N -0.104 120.097 120.200 0.001 0.000 2.107 215 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 215 E C 1.956 178.275 176.600 -0.468 0.000 0.982 215 E CA 0.806 57.119 56.400 -0.145 0.000 0.809 215 E CB -0.073 29.590 29.700 -0.061 0.000 0.756 215 E HN 0.297 nan 8.360 nan 0.000 0.459 216 C N 0.441 119.383 119.300 -0.596 0.000 2.413 216 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 216 C C 2.874 177.640 174.990 -0.373 0.000 1.228 216 C CA 1.438 59.986 59.018 -0.783 0.000 1.731 216 C CB -1.056 26.497 27.740 -0.311 0.000 2.042 216 C HN 0.551 nan 8.230 nan 0.000 0.468 217 A N 0.276 123.000 122.820 -0.160 0.000 1.873 217 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 217 A C 2.341 179.895 177.584 -0.051 0.000 1.193 217 A CA 2.120 54.124 52.037 -0.054 0.000 0.629 217 A CB -1.038 17.976 19.000 0.023 0.000 0.826 217 A HN 0.725 nan 8.150 nan 0.000 0.447 218 L N -0.793 120.391 121.223 -0.066 0.000 1.989 218 L HA -0.191 4.149 4.340 -0.001 0.000 0.211 218 L C 2.677 179.352 176.870 -0.325 0.000 1.071 218 L CA 2.123 56.803 54.840 -0.267 0.000 0.749 218 L CB -0.638 41.145 42.059 -0.460 0.000 0.890 218 L HN 0.416 nan 8.230 nan 0.000 0.431 219 E N 0.232 120.230 120.200 -0.336 0.000 2.097 219 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 219 E C 2.101 178.556 176.600 -0.242 0.000 1.000 219 E CA 1.482 57.700 56.400 -0.303 0.000 0.804 219 E CB -0.441 29.065 29.700 -0.323 0.000 0.740 219 E HN 0.573 nan 8.360 nan 0.000 0.454 220 I N 0.742 121.183 120.570 -0.215 0.000 2.118 220 I HA -0.310 3.860 4.170 -0.001 0.000 0.241 220 I C 2.450 178.476 176.117 -0.152 0.000 1.070 220 I CA 1.152 62.358 61.300 -0.156 0.000 1.327 220 I CB -0.320 37.606 38.000 -0.125 0.000 1.034 220 I HN 0.044 nan 8.210 nan 0.000 0.405 221 I N 0.315 120.790 120.570 -0.158 0.000 2.163 221 I HA -0.338 3.831 4.170 -0.001 0.000 0.243 221 I C 2.555 178.553 176.117 -0.198 0.000 1.085 221 I CA 1.576 62.798 61.300 -0.129 0.000 1.347 221 I CB -0.427 37.526 38.000 -0.079 0.000 1.044 221 I HN 0.157 nan 8.210 nan 0.000 0.408 222 K N 0.543 120.690 120.400 -0.422 0.000 2.026 222 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 222 K C 2.159 178.615 176.600 -0.240 0.000 1.048 222 K CA 1.648 57.565 56.287 -0.616 0.000 0.929 222 K CB -0.493 31.551 32.500 -0.760 0.000 0.713 222 K HN 0.460 nan 8.250 nan 0.000 0.439 223 G N -0.088 108.609 108.800 -0.172 0.000 2.403 223 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 223 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 223 G C 1.420 176.288 174.900 -0.054 0.000 1.154 223 G CA 1.022 46.069 45.100 -0.088 0.000 0.784 223 G HN 0.226 nan 8.290 nan 0.000 0.538 224 T N 1.865 116.380 114.554 -0.064 0.000 2.684 224 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 224 T C 2.802 177.508 174.700 0.010 0.000 1.036 224 T CA 1.606 63.685 62.100 -0.035 0.000 1.148 224 T CB -0.366 68.474 68.868 -0.046 0.000 0.863 224 T HN 0.356 nan 8.240 nan 0.000 0.436 225 A N 1.257 124.102 122.820 0.042 0.000 1.898 225 A HA 0.074 4.394 4.320 -0.001 0.000 0.216 225 A C 2.182 179.832 177.584 0.110 0.000 1.181 225 A CA 1.081 53.188 52.037 0.118 0.000 0.620 225 A CB -0.820 18.357 19.000 0.295 0.000 0.819 225 A HN 0.497 nan 8.150 nan 0.000 0.442 226 L N -1.519 119.765 121.223 0.101 0.000 2.633 226 L HA -0.018 4.321 4.340 -0.001 0.000 0.235 226 L C 0.611 177.508 176.870 0.045 0.000 1.163 226 L CA 0.441 55.328 54.840 0.079 0.000 0.859 226 L CB -0.323 41.779 42.059 0.073 0.000 0.973 226 L HN 0.423 nan 8.230 nan 0.000 0.451 227 R N -0.287 120.233 120.500 0.034 0.000 3.531 227 R HA -0.178 4.162 4.340 -0.001 0.000 0.280 227 R C -0.115 176.198 176.300 0.022 0.000 1.130 227 R CA 0.236 56.352 56.100 0.027 0.000 0.757 227 R CB -2.122 28.197 30.300 0.031 0.000 1.218 227 R HN 0.489 nan 8.270 nan 0.000 0.454 228 Q N 0.467 120.274 119.800 0.012 0.000 2.311 228 Q HA -0.026 4.314 4.340 -0.001 0.000 0.272 228 Q C 0.765 176.765 176.000 0.001 0.000 1.012 228 Q CA -0.242 55.566 55.803 0.009 0.000 0.891 228 Q CB 0.711 29.448 28.738 -0.000 0.000 1.201 228 Q HN 0.068 nan 8.270 nan 0.000 0.391 229 D N 1.976 122.384 120.400 0.013 0.000 2.116 229 D HA -0.148 4.492 4.640 -0.001 0.000 0.193 229 D C -0.171 176.116 176.300 -0.022 0.000 0.998 229 D CA 1.588 55.593 54.000 0.010 0.000 0.836 229 D CB 0.368 41.185 40.800 0.030 0.000 0.951 229 D HN 0.477 nan 8.370 nan 0.000 0.449 230 E N -1.202 118.984 120.200 -0.024 0.000 2.393 230 E HA 0.398 4.748 4.350 -0.001 0.000 0.273 230 E C -0.830 175.707 176.600 -0.105 0.000 0.918 230 E CA -0.773 55.566 56.400 -0.102 0.000 0.773 230 E CB 2.585 32.242 29.700 -0.072 0.000 1.275 230 E HN -0.134 nan 8.360 nan 0.000 0.451 231 M N 2.697 122.154 119.600 -0.238 0.000 2.182 231 M HA 0.316 4.795 4.480 -0.001 0.000 0.266 231 M C -2.345 173.788 176.300 -0.280 0.000 0.989 231 M CA -0.542 54.669 55.300 -0.149 0.000 1.003 231 M CB 0.744 33.273 32.600 -0.119 0.000 1.812 231 M HN 0.559 nan 8.290 nan 0.000 0.472 232 Y N 4.202 124.481 120.300 -0.035 0.000 2.331 232 Y HA 0.449 4.999 4.550 0.000 0.000 0.338 232 Y C -1.019 174.903 175.900 0.036 0.000 0.992 232 Y CA -0.251 57.831 58.100 -0.031 0.000 1.121 232 Y CB 1.508 39.898 38.460 -0.117 0.000 1.184 232 Y HN 0.543 nan 8.280 nan 0.000 0.469 233 Y N 4.289 124.620 120.300 0.052 0.000 2.628 233 Y HA 0.418 4.968 4.550 -0.001 0.000 0.354 233 Y C -0.430 175.494 175.900 0.040 0.000 1.061 233 Y CA -1.121 56.992 58.100 0.023 0.000 1.251 233 Y CB 0.678 39.129 38.460 -0.015 0.000 1.098 233 Y HN 0.398 nan 8.280 nan 0.000 0.626 234 V N 1.225 121.051 119.914 -0.147 0.000 2.988 234 V HA 0.610 4.730 4.120 -0.001 0.000 0.356 234 V C 0.960 176.943 176.094 -0.185 0.000 1.380 234 V CA 0.414 62.649 62.300 -0.108 0.000 1.184 234 V CB 0.270 32.110 31.823 0.028 0.000 1.204 234 V HN 1.029 nan 8.190 nan 0.000 0.530 235 G N -0.021 108.550 108.800 -0.382 0.000 2.157 235 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.248 235 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.248 235 G C 0.161 174.964 174.900 -0.162 0.000 0.979 235 G CA 0.553 45.485 45.100 -0.280 0.000 0.650 235 G HN 1.574 nan 8.290 nan 0.000 0.529 236 S N -1.734 113.872 115.700 -0.156 0.000 2.556 236 S HA 0.700 5.170 4.470 -0.001 0.000 0.271 236 S C 0.760 175.238 174.600 -0.204 0.000 1.135 236 S CA 0.387 58.519 58.200 -0.113 0.000 0.858 236 S CB 1.772 64.968 63.200 -0.007 0.000 1.114 236 S HN 0.698 nan 8.310 nan 0.000 0.468 237 R N 1.346 121.627 120.500 -0.365 0.000 2.210 237 R HA 0.231 4.570 4.340 -0.001 0.000 0.203 237 R C 0.767 176.756 176.300 -0.519 0.000 1.010 237 R CA 0.942 56.731 56.100 -0.518 0.000 1.008 237 R CB -0.171 29.686 30.300 -0.739 0.000 0.923 237 R HN 0.797 nan 8.270 nan 0.000 0.469 238 W N -0.917 120.427 121.300 0.072 0.000 2.523 238 W HA 0.105 4.764 4.660 -0.000 0.000 0.278 238 W C 1.767 178.341 176.519 0.091 0.000 1.236 238 W CA -0.135 57.284 57.345 0.124 0.000 1.306 238 W CB -0.020 29.478 29.460 0.064 0.000 1.101 238 W HN -0.157 nan 8.180 nan 0.000 0.577 239 V N 1.336 121.334 119.914 0.140 0.000 2.548 239 V HA -0.146 3.973 4.120 -0.001 0.000 0.249 239 V C -0.644 175.374 176.094 -0.126 0.000 1.055 239 V CA 1.534 63.868 62.300 0.057 0.000 1.065 239 V CB -1.582 30.270 31.823 0.048 0.000 0.681 239 V HN -0.055 nan 8.190 nan 0.000 0.462 240 P HA -0.178 nan 4.420 nan 0.000 0.216 240 P C 1.015 177.824 177.300 -0.818 0.000 1.150 240 P CA 1.626 64.203 63.100 -0.872 0.000 0.843 240 P CB -0.105 30.977 31.700 -1.029 0.000 0.787 241 Y N -1.769 118.406 120.300 -0.208 0.000 2.516 241 Y HA 0.047 4.597 4.550 0.001 0.000 0.291 241 Y C 1.926 177.779 175.900 -0.079 0.000 1.131 241 Y CA 0.429 58.456 58.100 -0.122 0.000 1.281 241 Y CB -0.867 37.577 38.460 -0.026 0.000 1.013 241 Y HN -0.095 nan 8.280 nan 0.000 0.554 242 L N -0.997 120.245 121.223 0.032 0.000 2.509 242 L HA 0.022 4.361 4.340 -0.001 0.000 0.222 242 L C 1.561 178.416 176.870 -0.025 0.000 1.123 242 L CA 0.439 55.292 54.840 0.022 0.000 0.856 242 L CB -0.132 41.956 42.059 0.048 0.000 0.985 242 L HN 0.260 nan 8.230 nan 0.000 0.456 243 L N -0.690 120.471 121.223 -0.103 0.000 2.298 243 L HA 0.150 4.490 4.340 -0.001 0.000 0.209 243 L C 2.332 179.176 176.870 -0.042 0.000 1.084 243 L CA 0.677 55.484 54.840 -0.054 0.000 0.816 243 L CB -0.483 41.577 42.059 0.001 0.000 0.967 243 L HN 0.236 nan 8.230 nan 0.000 0.460 244 G N -0.622 108.079 108.800 -0.164 0.000 2.848 244 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.208 244 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.208 244 G C 0.392 175.303 174.900 0.018 0.000 1.152 244 G CA -0.125 44.947 45.100 -0.047 0.000 0.789 244 G HN 0.576 nan 8.290 nan 0.000 0.531 245 N N -0.298 118.411 118.700 0.016 0.000 2.501 245 N HA -0.135 4.605 4.740 -0.001 0.000 0.291 245 N C -1.813 173.722 175.510 0.042 0.000 1.304 245 N CA -0.089 52.980 53.050 0.031 0.000 0.686 245 N CB 0.359 38.862 38.487 0.028 0.000 0.924 245 N HN 0.074 nan 8.380 nan 0.000 0.533 246 P HA -0.052 nan 4.420 nan 0.000 0.218 246 P C 1.500 178.824 177.300 0.039 0.000 1.149 246 P CA 1.459 64.585 63.100 0.042 0.000 0.817 246 P CB -0.034 31.688 31.700 0.037 0.000 0.785 247 G N 0.493 109.316 108.800 0.039 0.000 2.469 247 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.219 247 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.219 247 G C 1.739 176.671 174.900 0.054 0.000 1.150 247 G CA 1.014 46.140 45.100 0.043 0.000 0.763 247 G HN 0.279 nan 8.290 nan 0.000 0.561 248 R N 0.238 120.770 120.500 0.053 0.000 2.093 248 R HA 0.103 4.443 4.340 -0.001 0.000 0.224 248 R C 2.436 178.782 176.300 0.077 0.000 1.101 248 R CA 1.305 57.441 56.100 0.061 0.000 0.979 248 R CB -0.247 30.083 30.300 0.050 0.000 0.877 248 R HN 0.246 nan 8.270 nan 0.000 0.441 249 K N 0.449 120.891 120.400 0.069 0.000 2.057 249 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 249 K C 1.953 178.615 176.600 0.103 0.000 1.049 249 K CA 1.762 58.096 56.287 0.077 0.000 0.931 249 K CB -0.131 32.397 32.500 0.047 0.000 0.714 249 K HN 0.164 nan 8.250 nan 0.000 0.440 250 I N 0.352 120.970 120.570 0.081 0.000 2.142 250 I HA -0.310 3.860 4.170 -0.001 0.000 0.240 250 I C 2.150 178.376 176.117 0.182 0.000 1.078 250 I CA 1.051 62.416 61.300 0.107 0.000 1.343 250 I CB -0.163 37.876 38.000 0.065 0.000 1.046 250 I HN 0.214 nan 8.210 nan 0.000 0.405 251 M N -0.205 119.476 119.600 0.135 0.000 2.267 251 M HA -0.206 4.274 4.480 -0.001 0.000 0.263 251 M C 2.062 178.457 176.300 0.158 0.000 1.063 251 M CA 1.693 57.072 55.300 0.131 0.000 1.090 251 M CB -1.073 31.583 32.600 0.093 0.000 1.392 251 M HN 0.314 nan 8.290 nan 0.000 0.422 252 E N -1.107 119.200 120.200 0.180 0.000 2.086 252 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 252 E C 1.795 178.534 176.600 0.231 0.000 0.975 252 E CA 0.435 56.945 56.400 0.182 0.000 0.813 252 E CB -0.068 29.724 29.700 0.154 0.000 0.768 252 E HN 0.367 nan 8.360 nan 0.000 0.457 253 F N 1.807 121.809 119.950 0.087 0.000 2.026 253 F HA -0.276 4.251 4.527 -0.001 0.000 0.296 253 F C 1.947 177.813 175.800 0.111 0.000 1.133 253 F CA 1.539 59.592 58.000 0.088 0.000 1.188 253 F CB -0.179 38.859 39.000 0.063 0.000 0.968 253 F HN -0.085 nan 8.300 nan 0.000 0.476 254 L N -0.290 121.066 121.223 0.222 0.000 1.955 254 L HA -0.299 4.041 4.340 -0.001 0.000 0.213 254 L C 2.560 179.462 176.870 0.054 0.000 1.072 254 L CA 1.755 56.647 54.840 0.086 0.000 0.755 254 L CB -1.266 40.878 42.059 0.140 0.000 0.888 254 L HN 0.085 nan 8.230 nan 0.000 0.432 255 S N -0.122 115.642 115.700 0.107 0.000 2.413 255 S HA -0.310 4.159 4.470 -0.001 0.000 0.237 255 S C 2.051 176.783 174.600 0.220 0.000 1.044 255 S CA 1.407 59.680 58.200 0.121 0.000 1.024 255 S CB -0.488 62.798 63.200 0.144 0.000 0.829 255 S HN 0.542 nan 8.310 nan 0.000 0.475 256 A N 1.056 124.022 122.820 0.243 0.000 1.969 256 A HA 0.240 4.560 4.320 -0.001 0.000 0.218 256 A C 2.256 180.107 177.584 0.447 0.000 1.169 256 A CA 1.389 53.682 52.037 0.426 0.000 0.635 256 A CB -0.801 18.384 19.000 0.307 0.000 0.810 256 A HN 0.541 nan 8.150 nan 0.000 0.445 257 A N -0.322 122.605 122.820 0.179 0.000 2.216 257 A HA -0.042 4.277 4.320 -0.001 0.000 0.214 257 A C 1.571 179.204 177.584 0.082 0.000 1.160 257 A CA 1.094 53.218 52.037 0.145 0.000 0.725 257 A CB -0.378 18.628 19.000 0.011 0.000 0.784 257 A HN 0.625 nan 8.150 nan 0.000 0.472 258 E N -1.448 118.781 120.200 0.048 0.000 2.489 258 E HA 0.055 4.405 4.350 -0.001 0.000 0.193 258 E C -0.888 175.565 176.600 -0.246 0.000 1.057 258 E CA -0.187 56.161 56.400 -0.086 0.000 0.866 258 E CB 0.072 29.706 29.700 -0.111 0.000 0.916 258 E HN 0.739 nan 8.360 nan 0.000 0.500 259 Y N 0.781 120.841 120.300 -0.399 0.000 2.352 259 Y HA 0.123 4.672 4.550 -0.001 0.000 0.326 259 Y C 0.687 176.190 175.900 -0.663 0.000 1.166 259 Y CA -0.673 57.006 58.100 -0.702 0.000 1.182 259 Y CB 0.774 38.366 38.460 -1.446 0.000 1.216 259 Y HN -0.134 nan 8.280 nan 0.000 0.474 260 N N 2.669 121.198 118.700 -0.286 0.000 2.868 260 N HA 0.015 4.755 4.740 -0.001 0.000 0.252 260 N C 0.093 175.543 175.510 -0.100 0.000 1.130 260 N CA -0.230 52.730 53.050 -0.150 0.000 1.026 260 N CB 0.212 38.648 38.487 -0.085 0.000 1.335 260 N HN 0.760 nan 8.380 nan 0.000 0.516 261 W N 2.016 123.355 121.300 0.066 0.000 2.358 261 W HA -0.143 4.516 4.660 -0.001 0.000 0.303 261 W C 1.794 178.323 176.519 0.016 0.000 1.208 261 W CA 0.136 57.498 57.345 0.029 0.000 1.274 261 W CB 0.035 29.493 29.460 -0.004 0.000 1.138 261 W HN 0.478 nan 8.180 nan 0.000 0.515 262 D N 0.023 120.562 120.400 0.232 0.000 2.154 262 D HA -0.207 4.432 4.640 -0.001 0.000 0.190 262 D C 1.078 177.436 176.300 0.096 0.000 1.003 262 D CA 1.296 55.375 54.000 0.132 0.000 0.849 262 D CB -0.865 39.988 40.800 0.089 0.000 0.942 262 D HN 0.016 nan 8.370 nan 0.000 0.446 263 N N 0.000 118.742 118.700 0.070 0.000 1.763 263 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 263 N CA 0.000 53.077 53.050 0.046 0.000 0.885 263 N CB 0.000 38.495 38.487 0.013 0.000 1.341 263 N HN 0.000 nan 8.380 nan 0.000 0.667