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 2p19_1_C DATA FIRST_RESID 1 DATA SEQUENCE LKNANLDPKT RVLEHRLLAA SSAIAEKLGV SAGDEVLLIR RLRSTGDIPV DATA SEQUENCE AILENYLPPA FNDVSLDELE KGGLYDALRS RGVVLKIANQ KIGARRAVGE DATA SEQUENCE ESTLLDIEDG GPLLTVERVA LDNSGQVIEL GSHCYRPDMY NFETTLVA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.831 176.870 -0.064 0.000 1.165 1 L CA 0.000 54.748 54.840 -0.154 0.000 0.813 1 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 2 K N -0.143 120.227 120.400 -0.050 0.000 2.020 2 K HA -0.152 4.168 4.320 0.000 0.000 0.212 2 K C 1.326 177.920 176.600 -0.009 0.000 1.050 2 K CA 2.519 58.790 56.287 -0.027 0.000 0.929 2 K CB -0.239 32.246 32.500 -0.026 0.000 0.714 2 K HN 0.582 nan 8.250 nan 0.000 0.443 3 N N 0.219 118.917 118.700 -0.004 0.000 2.069 3 N HA -0.185 4.555 4.740 0.000 0.000 0.191 3 N C 1.861 177.385 175.510 0.023 0.000 1.031 3 N CA 1.031 54.086 53.050 0.008 0.000 0.852 3 N CB -0.158 38.336 38.487 0.011 0.000 1.018 3 N HN 0.204 nan 8.380 nan 0.000 0.423 4 A N 1.398 124.243 122.820 0.042 0.000 1.908 4 A HA -0.130 4.190 4.320 0.000 0.000 0.218 4 A C 1.721 179.339 177.584 0.056 0.000 1.181 4 A CA 1.433 53.515 52.037 0.074 0.000 0.627 4 A CB -0.312 18.786 19.000 0.164 0.000 0.818 4 A HN 0.270 nan 8.150 nan 0.000 0.445 5 N N -0.587 118.137 118.700 0.040 0.000 2.467 5 N HA 0.060 4.800 4.740 0.000 0.000 0.184 5 N C 1.428 176.945 175.510 0.013 0.000 1.106 5 N CA 0.286 53.352 53.050 0.026 0.000 0.892 5 N CB -0.158 38.338 38.487 0.015 0.000 0.969 5 N HN 0.517 nan 8.380 nan 0.000 0.454 6 L N 0.309 121.538 121.223 0.011 0.000 1.970 6 L HA -0.142 4.198 4.340 0.000 0.000 0.212 6 L C 0.253 177.126 176.870 0.005 0.000 1.071 6 L CA 1.630 56.473 54.840 0.005 0.000 0.751 6 L CB 0.183 42.245 42.059 0.005 0.000 0.889 6 L HN -0.021 nan 8.230 nan 0.000 0.432 7 D N -1.231 119.173 120.400 0.006 0.000 2.735 7 D HA 0.233 4.873 4.640 0.000 0.000 0.291 7 D C -2.579 173.722 176.300 0.002 0.000 1.205 7 D CA -1.812 52.190 54.000 0.003 0.000 0.777 7 D CB 0.606 41.407 40.800 0.002 0.000 1.234 7 D HN -0.063 nan 8.370 nan 0.000 0.520 8 P HA 0.173 nan 4.420 nan 0.000 0.267 8 P C -0.654 176.642 177.300 -0.006 0.000 1.205 8 P CA 0.140 63.240 63.100 -0.001 0.000 0.765 8 P CB 0.701 32.401 31.700 0.001 0.000 0.828 9 K N 1.654 122.047 120.400 -0.012 0.000 2.469 9 K HA 0.666 4.986 4.320 0.000 0.000 0.254 9 K C -0.840 175.747 176.600 -0.023 0.000 0.939 9 K CA -0.681 55.597 56.287 -0.014 0.000 0.812 9 K CB 2.271 34.764 32.500 -0.012 0.000 1.301 9 K HN 0.242 nan 8.250 nan 0.000 0.433 10 T N 1.441 115.982 114.554 -0.023 0.000 2.881 10 T HA 0.373 4.723 4.350 0.000 0.000 0.290 10 T C -1.141 173.544 174.700 -0.025 0.000 1.000 10 T CA -0.726 61.356 62.100 -0.030 0.000 0.978 10 T CB 1.559 70.409 68.868 -0.030 0.000 0.997 10 T HN 0.499 nan 8.240 nan 0.000 0.443 11 R N 2.361 122.844 120.500 -0.028 0.000 2.437 11 R HA 0.651 4.991 4.340 0.000 0.000 0.310 11 R C -1.144 175.143 176.300 -0.021 0.000 0.955 11 R CA -0.568 55.519 56.100 -0.022 0.000 0.851 11 R CB 1.014 31.301 30.300 -0.021 0.000 1.161 11 R HN 0.452 nan 8.270 nan 0.000 0.446 12 V N 7.081 126.987 119.914 -0.013 0.000 2.470 12 V HA 0.058 4.178 4.120 0.000 0.000 0.276 12 V C 1.231 177.324 176.094 -0.002 0.000 1.040 12 V CA 0.076 62.375 62.300 -0.002 0.000 1.008 12 V CB 1.186 33.019 31.823 0.016 0.000 0.990 12 V HN 0.849 nan 8.190 nan 0.000 0.477 13 L N 3.171 124.391 121.223 -0.006 0.000 2.298 13 L HA 0.334 4.674 4.340 0.000 0.000 0.209 13 L C 0.957 177.828 176.870 0.002 0.000 1.084 13 L CA 0.763 55.599 54.840 -0.008 0.000 0.816 13 L CB 0.214 42.261 42.059 -0.020 0.000 0.967 13 L HN 0.690 nan 8.230 nan 0.000 0.460 14 E N -0.993 119.213 120.200 0.010 0.000 2.352 14 E HA 0.272 4.622 4.350 0.000 0.000 0.280 14 E C -1.436 175.204 176.600 0.065 0.000 0.930 14 E CA -0.621 55.793 56.400 0.023 0.000 0.765 14 E CB 1.831 31.524 29.700 -0.012 0.000 1.219 14 E HN 0.115 nan 8.360 nan 0.000 0.434 15 H N 3.161 122.216 119.070 -0.024 0.000 3.240 15 H HA 0.445 5.001 4.556 0.000 0.000 0.326 15 H C -1.575 173.748 175.328 -0.008 0.000 1.015 15 H CA -0.563 55.474 56.048 -0.018 0.000 1.504 15 H CB 0.835 30.589 29.762 -0.014 0.000 1.754 15 H HN 0.391 nan 8.280 nan 0.000 0.505 16 R N 5.663 126.078 120.500 -0.141 0.000 2.515 16 R HA 0.282 4.622 4.340 0.000 0.000 0.291 16 R C -1.414 174.842 176.300 -0.073 0.000 1.046 16 R CA -0.786 55.288 56.100 -0.043 0.000 0.914 16 R CB 0.917 31.213 30.300 -0.007 0.000 1.191 16 R HN 0.416 nan 8.270 nan 0.000 0.435 17 L N 6.120 127.325 121.223 -0.030 0.000 2.380 17 L HA 0.368 4.709 4.340 0.000 0.000 0.273 17 L C -0.248 176.629 176.870 0.012 0.000 1.138 17 L CA 0.031 54.864 54.840 -0.012 0.000 0.832 17 L CB 0.451 42.515 42.059 0.008 0.000 1.124 17 L HN 0.642 nan 8.230 nan 0.000 0.454 18 L N 1.251 122.488 121.223 0.024 0.000 2.479 18 L HA 0.883 5.223 4.340 0.000 0.000 0.255 18 L C -0.330 176.550 176.870 0.016 0.000 1.026 18 L CA -0.925 53.932 54.840 0.029 0.000 0.842 18 L CB 1.570 43.661 42.059 0.054 0.000 1.444 18 L HN 0.469 nan 8.230 nan 0.000 0.409 19 A N 1.120 123.943 122.820 0.005 0.000 2.409 19 A HA 0.745 5.065 4.320 0.000 0.000 0.267 19 A C 0.580 178.146 177.584 -0.029 0.000 1.127 19 A CA 0.116 52.145 52.037 -0.012 0.000 0.795 19 A CB -0.163 18.830 19.000 -0.012 0.000 1.061 19 A HN 1.371 nan 8.150 nan 0.000 0.502 20 A N 3.663 126.453 122.820 -0.051 0.000 2.522 20 A HA 0.478 4.798 4.320 0.000 0.000 0.256 20 A C 1.092 178.624 177.584 -0.086 0.000 1.086 20 A CA 0.335 52.313 52.037 -0.097 0.000 0.763 20 A CB -0.500 18.436 19.000 -0.107 0.000 1.024 20 A HN 1.794 nan 8.150 nan 0.000 0.502 21 S N 2.489 118.128 115.700 -0.102 0.000 2.580 21 S HA 0.150 4.621 4.470 0.000 0.000 0.266 21 S C 1.466 176.018 174.600 -0.081 0.000 1.354 21 S CA 0.012 58.165 58.200 -0.077 0.000 1.008 21 S CB 0.609 63.764 63.200 -0.074 0.000 0.898 21 S HN 1.618 nan 8.310 nan 0.000 0.555 22 S N 1.557 117.222 115.700 -0.059 0.000 2.370 22 S HA -0.138 4.332 4.470 0.000 0.000 0.226 22 S C 2.045 176.608 174.600 -0.062 0.000 1.033 22 S CA 0.899 59.067 58.200 -0.053 0.000 1.011 22 S CB -1.407 61.771 63.200 -0.037 0.000 0.852 22 S HN 1.163 nan 8.310 nan 0.000 0.457 23 A N 2.295 125.075 122.820 -0.066 0.000 1.877 23 A HA 0.033 4.353 4.320 0.000 0.000 0.216 23 A C 2.275 179.795 177.584 -0.106 0.000 1.186 23 A CA 1.615 53.610 52.037 -0.070 0.000 0.620 23 A CB -0.734 18.231 19.000 -0.058 0.000 0.822 23 A HN 0.512 nan 8.150 nan 0.000 0.443 24 I N -0.075 120.395 120.570 -0.167 0.000 2.252 24 I HA -0.191 3.979 4.170 0.000 0.000 0.245 24 I C 2.951 178.954 176.117 -0.190 0.000 1.102 24 I CA 1.288 62.425 61.300 -0.271 0.000 1.385 24 I CB -1.667 36.032 38.000 -0.502 0.000 1.064 24 I HN 0.363 nan 8.210 nan 0.000 0.414 25 A N 0.403 123.140 122.820 -0.140 0.000 1.883 25 A HA -0.264 4.056 4.320 0.000 0.000 0.217 25 A C 2.383 179.925 177.584 -0.070 0.000 1.186 25 A CA 1.992 53.972 52.037 -0.095 0.000 0.624 25 A CB -0.751 18.205 19.000 -0.074 0.000 0.822 25 A HN 0.511 nan 8.150 nan 0.000 0.444 26 E N -0.172 119.990 120.200 -0.064 0.000 2.077 26 E HA -0.216 4.134 4.350 0.000 0.000 0.193 26 E C 1.977 178.554 176.600 -0.039 0.000 0.989 26 E CA 1.392 57.766 56.400 -0.044 0.000 0.800 26 E CB -0.113 29.564 29.700 -0.037 0.000 0.746 26 E HN 0.605 nan 8.360 nan 0.000 0.452 27 K N 0.031 120.401 120.400 -0.051 0.000 2.097 27 K HA -0.090 4.230 4.320 0.000 0.000 0.205 27 K C 2.133 178.720 176.600 -0.022 0.000 1.050 27 K CA 0.879 57.145 56.287 -0.035 0.000 0.938 27 K CB -0.004 32.470 32.500 -0.043 0.000 0.718 27 K HN 0.241 nan 8.250 nan 0.000 0.442 28 L N -0.318 120.882 121.223 -0.037 0.000 2.492 28 L HA 0.066 4.407 4.340 0.000 0.000 0.223 28 L C 0.977 177.841 176.870 -0.009 0.000 1.132 28 L CA 0.322 55.153 54.840 -0.014 0.000 0.850 28 L CB -0.048 41.993 42.059 -0.031 0.000 0.966 28 L HN 0.385 nan 8.230 nan 0.000 0.454 29 G N 0.997 109.786 108.800 -0.019 0.000 2.221 29 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 29 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 29 G C 0.167 175.052 174.900 -0.025 0.000 1.041 29 G CA 0.428 45.518 45.100 -0.017 0.000 0.807 29 G HN 0.293 nan 8.290 nan 0.000 0.502 30 V N -4.176 115.716 119.914 -0.036 0.000 3.285 30 V HA 0.969 5.089 4.120 0.000 0.000 0.302 30 V C 0.638 176.706 176.094 -0.042 0.000 1.247 30 V CA -0.217 62.057 62.300 -0.042 0.000 1.035 30 V CB 1.488 33.281 31.823 -0.051 0.000 1.223 30 V HN 0.527 nan 8.190 nan 0.000 0.475 31 S N 0.749 116.423 115.700 -0.043 0.000 2.578 31 S HA 0.771 5.241 4.470 0.000 0.000 0.283 31 S C 0.229 174.803 174.600 -0.043 0.000 1.195 31 S CA 0.036 58.213 58.200 -0.039 0.000 1.050 31 S CB 1.254 64.434 63.200 -0.033 0.000 1.012 31 S HN 1.417 nan 8.310 nan 0.000 0.511 32 A N 1.389 124.184 122.820 -0.041 0.000 2.531 32 A HA 0.488 4.808 4.320 0.000 0.000 0.236 32 A C 1.525 179.087 177.584 -0.037 0.000 1.062 32 A CA 0.427 52.438 52.037 -0.043 0.000 0.760 32 A CB -1.014 17.964 19.000 -0.037 0.000 0.995 32 A HN 1.846 nan 8.150 nan 0.000 0.501 33 G N 1.714 110.491 108.800 -0.038 0.000 2.225 33 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 33 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 33 G C 0.058 174.940 174.900 -0.030 0.000 0.988 33 G CA 0.423 45.506 45.100 -0.029 0.000 0.625 33 G HN 0.881 nan 8.290 nan 0.000 0.527 34 D N 0.874 121.251 120.400 -0.037 0.000 2.423 34 D HA 0.352 4.992 4.640 0.000 0.000 0.238 34 D C 0.672 176.952 176.300 -0.032 0.000 1.142 34 D CA 0.193 54.171 54.000 -0.037 0.000 0.884 34 D CB 0.625 41.397 40.800 -0.046 0.000 1.199 34 D HN 0.479 nan 8.370 nan 0.000 0.438 35 E N 1.323 121.506 120.200 -0.028 0.000 2.070 35 E HA 0.292 4.643 4.350 0.000 0.000 0.282 35 E C -0.559 176.033 176.600 -0.014 0.000 1.104 35 E CA -0.601 55.788 56.400 -0.017 0.000 0.876 35 E CB 0.361 30.053 29.700 -0.013 0.000 1.055 35 E HN 0.265 nan 8.360 nan 0.000 0.401 36 V N 2.192 122.107 119.914 0.001 0.000 2.994 36 V HA 0.611 4.731 4.120 0.000 0.000 0.318 36 V C -0.768 175.356 176.094 0.050 0.000 1.085 36 V CA -1.192 61.124 62.300 0.027 0.000 0.998 36 V CB 1.623 33.464 31.823 0.030 0.000 1.063 36 V HN 0.541 nan 8.190 nan 0.000 0.447 37 L N 2.980 124.240 121.223 0.061 0.000 2.305 37 L HA 0.707 5.047 4.340 0.000 0.000 0.284 37 L C -0.783 176.084 176.870 -0.006 0.000 1.013 37 L CA -0.548 54.279 54.840 -0.022 0.000 0.819 37 L CB 1.241 43.244 42.059 -0.094 0.000 1.227 37 L HN 0.869 nan 8.230 nan 0.000 0.417 38 L N 7.230 128.404 121.223 -0.082 0.000 2.275 38 L HA 0.678 5.018 4.340 0.000 0.000 0.288 38 L C -0.672 176.063 176.870 -0.225 0.000 1.046 38 L CA -0.121 54.583 54.840 -0.227 0.000 0.805 38 L CB 0.879 42.814 42.059 -0.207 0.000 1.193 38 L HN 0.623 nan 8.230 nan 0.000 0.426 39 I N 2.326 122.769 120.570 -0.211 0.000 2.608 39 I HA 0.708 4.878 4.170 0.000 0.000 0.295 39 I C -0.779 175.274 176.117 -0.106 0.000 1.049 39 I CA -0.944 60.281 61.300 -0.124 0.000 1.063 39 I CB 2.095 40.054 38.000 -0.069 0.000 1.248 39 I HN 0.560 nan 8.210 nan 0.000 0.424 40 R N 4.363 124.826 120.500 -0.062 0.000 2.574 40 R HA 0.685 5.025 4.340 0.000 0.000 0.288 40 R C -1.217 175.060 176.300 -0.038 0.000 1.004 40 R CA -0.878 55.188 56.100 -0.056 0.000 0.895 40 R CB 2.845 33.109 30.300 -0.060 0.000 1.191 40 R HN 0.660 nan 8.270 nan 0.000 0.444 41 R N 1.758 122.228 120.500 -0.050 0.000 2.628 41 R HA 0.370 4.710 4.340 0.000 0.000 0.288 41 R C -1.311 174.944 176.300 -0.075 0.000 0.980 41 R CA -1.147 54.920 56.100 -0.054 0.000 0.891 41 R CB 2.020 32.283 30.300 -0.060 0.000 1.188 41 R HN 0.242 nan 8.270 nan 0.000 0.450 42 L N 2.970 124.156 121.223 -0.062 0.000 2.260 42 L HA 0.418 4.759 4.340 0.000 0.000 0.289 42 L C -0.496 176.331 176.870 -0.073 0.000 1.057 42 L CA -0.277 54.521 54.840 -0.069 0.000 0.811 42 L CB 0.647 42.678 42.059 -0.048 0.000 1.184 42 L HN 0.445 nan 8.230 nan 0.000 0.429 43 R N 3.439 123.879 120.500 -0.099 0.000 2.294 43 R HA 0.721 5.062 4.340 0.000 0.000 0.319 43 R C -1.017 175.246 176.300 -0.062 0.000 0.984 43 R CA -0.052 55.995 56.100 -0.088 0.000 0.861 43 R CB 1.102 31.325 30.300 -0.129 0.000 1.104 43 R HN 0.766 nan 8.270 nan 0.000 0.451 44 S N 1.149 116.826 115.700 -0.038 0.000 2.671 44 S HA 0.521 4.991 4.470 0.000 0.000 0.299 44 S C -1.112 173.483 174.600 -0.008 0.000 1.116 44 S CA -0.698 57.490 58.200 -0.020 0.000 0.912 44 S CB 1.890 65.080 63.200 -0.016 0.000 1.130 44 S HN 0.603 nan 8.310 nan 0.000 0.501 45 T N 1.038 115.594 114.554 0.003 0.000 2.809 45 T HA 0.559 4.909 4.350 0.000 0.000 0.296 45 T C 0.793 175.495 174.700 0.004 0.000 1.015 45 T CA 0.657 62.761 62.100 0.007 0.000 0.954 45 T CB -0.377 68.502 68.868 0.018 0.000 0.950 45 T HN 1.071 nan 8.240 nan 0.000 0.450 46 G N 5.291 114.091 108.800 0.001 0.000 2.629 46 G HA2 -0.283 3.677 3.960 0.000 0.000 0.313 46 G HA3 -0.283 3.677 3.960 0.000 0.000 0.313 46 G C 0.509 175.408 174.900 -0.002 0.000 1.217 46 G CA 0.667 45.767 45.100 -0.000 0.000 0.994 46 G HN 0.682 nan 8.290 nan 0.000 0.549 47 D N 0.990 121.389 120.400 -0.001 0.000 2.339 47 D HA 0.201 4.841 4.640 0.000 0.000 0.217 47 D C 0.992 177.292 176.300 -0.000 0.000 1.050 47 D CA 0.263 54.262 54.000 -0.002 0.000 0.856 47 D CB 0.237 41.037 40.800 -0.001 0.000 0.922 47 D HN 0.412 nan 8.370 nan 0.000 0.518 48 I N 2.608 123.180 120.570 0.003 0.000 2.312 48 I HA 0.174 4.344 4.170 0.000 0.000 0.291 48 I C -2.264 173.856 176.117 0.005 0.000 1.031 48 I CA -2.034 59.270 61.300 0.006 0.000 1.293 48 I CB 1.236 39.243 38.000 0.012 0.000 1.403 48 I HN -0.394 nan 8.210 nan 0.000 0.484 49 P HA 0.015 nan 4.420 nan 0.000 0.266 49 P C 0.318 177.620 177.300 0.004 0.000 1.195 49 P CA 0.115 63.212 63.100 -0.006 0.000 0.768 49 P CB 1.151 32.847 31.700 -0.007 0.000 0.838 50 V N 1.369 121.277 119.914 -0.010 0.000 3.058 50 V HA 0.477 4.597 4.120 0.000 0.000 0.233 50 V C 0.527 176.602 176.094 -0.033 0.000 1.255 50 V CA 1.154 63.463 62.300 0.015 0.000 1.267 50 V CB 0.159 32.000 31.823 0.029 0.000 1.049 50 V HN 0.680 nan 8.190 nan 0.000 0.486 51 A N -0.159 122.578 122.820 -0.138 0.000 2.594 51 A HA 0.799 5.119 4.320 0.000 0.000 0.295 51 A C -1.584 175.844 177.584 -0.261 0.000 1.071 51 A CA -0.385 51.459 52.037 -0.321 0.000 0.685 51 A CB 1.440 20.041 19.000 -0.665 0.000 1.285 51 A HN 0.170 nan 8.150 nan 0.000 0.405 52 I N 1.692 122.101 120.570 -0.270 0.000 2.362 52 I HA 0.382 4.552 4.170 0.000 0.000 0.289 52 I C -0.875 175.125 176.117 -0.194 0.000 0.994 52 I CA -0.274 60.918 61.300 -0.180 0.000 1.158 52 I CB 1.352 39.289 38.000 -0.104 0.000 1.315 52 I HN 0.458 nan 8.210 nan 0.000 0.451 53 L N 6.528 127.649 121.223 -0.170 0.000 2.307 53 L HA 0.583 4.923 4.340 0.000 0.000 0.284 53 L C -0.226 176.674 176.870 0.051 0.000 1.023 53 L CA -0.448 54.321 54.840 -0.118 0.000 0.810 53 L CB 1.639 43.475 42.059 -0.372 0.000 1.231 53 L HN 0.599 nan 8.230 nan 0.000 0.423 54 E N 3.757 124.102 120.200 0.243 0.000 2.248 54 E HA 0.462 4.812 4.350 0.000 0.000 0.267 54 E C -1.490 175.129 176.600 0.031 0.000 0.877 54 E CA -0.651 55.771 56.400 0.037 0.000 0.759 54 E CB 1.803 31.471 29.700 -0.053 0.000 1.182 54 E HN 0.632 nan 8.360 nan 0.000 0.418 55 N N 2.805 121.459 118.700 -0.078 0.000 2.277 55 N HA 0.255 4.995 4.740 0.000 0.000 0.286 55 N C -1.702 173.681 175.510 -0.213 0.000 1.140 55 N CA -0.536 52.478 53.050 -0.060 0.000 0.799 55 N CB 1.462 39.972 38.487 0.038 0.000 1.596 55 N HN 0.359 nan 8.380 nan 0.000 0.473 56 Y N 0.929 121.234 120.300 0.008 0.000 2.341 56 Y HA 0.482 5.032 4.550 0.000 0.000 0.337 56 Y C 0.132 176.043 175.900 0.018 0.000 1.014 56 Y CA -0.473 57.627 58.100 0.000 0.000 1.111 56 Y CB 1.332 39.790 38.460 -0.003 0.000 1.194 56 Y HN 0.188 nan 8.280 nan 0.000 0.462 57 L N 6.343 127.677 121.223 0.186 0.000 2.329 57 L HA 0.547 4.887 4.340 0.000 0.000 0.279 57 L C -2.316 174.635 176.870 0.135 0.000 1.014 57 L CA -2.229 52.709 54.840 0.164 0.000 0.814 57 L CB 1.976 44.120 42.059 0.142 0.000 1.257 57 L HN 0.379 nan 8.230 nan 0.000 0.424 58 P HA 0.188 nan 4.420 nan 0.000 0.274 58 P C -2.353 174.900 177.300 -0.078 0.000 1.256 58 P CA -1.481 61.621 63.100 0.003 0.000 0.795 58 P CB 0.221 31.905 31.700 -0.025 0.000 1.038 59 P HA -0.201 nan 4.420 nan 0.000 0.216 59 P C 1.519 178.689 177.300 -0.217 0.000 1.150 59 P CA 2.362 65.389 63.100 -0.123 0.000 0.843 59 P CB -0.617 31.020 31.700 -0.104 0.000 0.787 60 A N -1.694 120.871 122.820 -0.424 0.000 2.024 60 A HA -0.159 4.161 4.320 0.000 0.000 0.220 60 A C 1.124 178.292 177.584 -0.693 0.000 1.164 60 A CA 1.571 53.194 52.037 -0.690 0.000 0.643 60 A CB -1.345 16.984 19.000 -1.119 0.000 0.806 60 A HN 0.200 nan 8.150 nan 0.000 0.451 61 F N -0.620 119.325 119.950 -0.008 0.000 2.735 61 F HA 0.166 4.693 4.527 0.000 0.000 0.308 61 F C 1.214 177.008 175.800 -0.010 0.000 1.112 61 F CA -0.615 57.377 58.000 -0.014 0.000 1.235 61 F CB -0.495 38.486 39.000 -0.031 0.000 1.027 61 F HN 0.319 nan 8.300 nan 0.000 0.528 62 N N 0.203 118.941 118.700 0.063 0.000 2.550 62 N HA -0.161 4.579 4.740 0.000 0.000 0.186 62 N C 0.794 176.340 175.510 0.059 0.000 1.110 62 N CA 1.239 54.314 53.050 0.042 0.000 0.912 62 N CB -0.619 37.870 38.487 0.004 0.000 0.968 62 N HN 0.370 nan 8.380 nan 0.000 0.448 63 D N -0.279 120.170 120.400 0.082 0.000 2.339 63 D HA 0.001 4.641 4.640 0.000 0.000 0.217 63 D C -0.096 176.276 176.300 0.120 0.000 1.050 63 D CA -0.437 53.620 54.000 0.095 0.000 0.856 63 D CB -0.362 40.480 40.800 0.069 0.000 0.922 63 D HN -0.036 nan 8.370 nan 0.000 0.518 64 V N 2.135 122.127 119.914 0.130 0.000 2.539 64 V HA 0.017 4.137 4.120 0.000 0.000 0.300 64 V C 1.135 177.369 176.094 0.233 0.000 1.019 64 V CA 0.219 62.598 62.300 0.131 0.000 1.160 64 V CB 0.085 31.964 31.823 0.094 0.000 0.901 64 V HN 0.415 nan 8.190 nan 0.000 0.481 65 S N 5.011 120.785 115.700 0.124 0.000 2.672 65 S HA 0.444 4.914 4.470 0.000 0.000 0.276 65 S C 0.902 175.457 174.600 -0.075 0.000 1.207 65 S CA -0.586 57.619 58.200 0.008 0.000 1.002 65 S CB 1.492 64.666 63.200 -0.043 0.000 0.998 65 S HN 0.633 nan 8.310 nan 0.000 0.542 66 L N 0.404 121.414 121.223 -0.355 0.000 2.046 66 L HA -0.098 4.242 4.340 0.000 0.000 0.208 66 L C 1.728 178.543 176.870 -0.092 0.000 1.077 66 L CA 1.957 56.660 54.840 -0.227 0.000 0.747 66 L CB -0.580 41.291 42.059 -0.313 0.000 0.896 66 L HN 0.725 nan 8.230 nan 0.000 0.432 67 D N -0.000 120.345 120.400 -0.091 0.000 2.123 67 D HA -0.219 4.421 4.640 0.000 0.000 0.196 67 D C 2.096 178.379 176.300 -0.028 0.000 0.992 67 D CA 1.453 55.422 54.000 -0.051 0.000 0.833 67 D CB -0.099 40.673 40.800 -0.046 0.000 0.954 67 D HN 0.499 nan 8.370 nan 0.000 0.455 68 E N -0.038 120.150 120.200 -0.019 0.000 2.160 68 E HA -0.124 4.227 4.350 0.000 0.000 0.195 68 E C 2.078 178.677 176.600 -0.001 0.000 0.991 68 E CA 0.508 56.906 56.400 -0.004 0.000 0.810 68 E CB -0.030 29.675 29.700 0.007 0.000 0.742 68 E HN 0.310 nan 8.360 nan 0.000 0.466 69 L N 0.344 121.568 121.223 0.002 0.000 2.492 69 L HA -0.031 4.309 4.340 0.000 0.000 0.223 69 L C 1.802 178.669 176.870 -0.005 0.000 1.132 69 L CA 0.538 55.381 54.840 0.006 0.000 0.850 69 L CB 0.026 42.101 42.059 0.028 0.000 0.966 69 L HN 0.065 nan 8.230 nan 0.000 0.454 70 E N -0.266 119.927 120.200 -0.011 0.000 2.415 70 E HA -0.042 4.308 4.350 0.000 0.000 0.197 70 E C 1.640 178.233 176.600 -0.012 0.000 1.007 70 E CA 0.159 56.550 56.400 -0.014 0.000 0.890 70 E CB 0.437 30.125 29.700 -0.019 0.000 0.891 70 E HN 0.349 nan 8.360 nan 0.000 0.496 71 K N 0.196 120.590 120.400 -0.010 0.000 2.211 71 K HA 0.082 4.402 4.320 0.000 0.000 0.201 71 K C 0.848 177.446 176.600 -0.002 0.000 1.052 71 K CA 0.689 56.972 56.287 -0.007 0.000 0.973 71 K CB 0.761 33.258 32.500 -0.007 0.000 0.766 71 K HN 0.023 nan 8.250 nan 0.000 0.466 72 G N -0.714 108.086 108.800 -0.000 0.000 2.749 72 G HA2 0.483 4.443 3.960 0.000 0.000 0.300 72 G HA3 0.483 4.443 3.960 0.000 0.000 0.300 72 G C -0.909 173.996 174.900 0.009 0.000 1.352 72 G CA -0.616 44.487 45.100 0.006 0.000 0.789 72 G HN 0.134 nan 8.290 nan 0.000 0.509 73 G N -1.195 107.618 108.800 0.022 0.000 2.599 73 G HA2 0.459 4.419 3.960 0.000 0.000 0.264 73 G HA3 0.459 4.419 3.960 0.000 0.000 0.264 73 G C 1.027 175.945 174.900 0.030 0.000 1.200 73 G CA -0.006 45.116 45.100 0.037 0.000 0.896 73 G HN 0.830 nan 8.290 nan 0.000 0.536 74 L N 0.234 121.477 121.223 0.033 0.000 2.042 74 L HA -0.082 4.258 4.340 0.000 0.000 0.210 74 L C 2.355 179.149 176.870 -0.127 0.000 1.076 74 L CA 1.782 56.595 54.840 -0.045 0.000 0.749 74 L CB -0.816 41.211 42.059 -0.053 0.000 0.893 74 L HN 0.609 nan 8.230 nan 0.000 0.432 75 Y N -0.208 120.073 120.300 -0.031 0.000 2.439 75 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 75 Y C 2.335 178.208 175.900 -0.045 0.000 1.130 75 Y CA 1.104 59.176 58.100 -0.045 0.000 1.254 75 Y CB -0.354 38.088 38.460 -0.030 0.000 1.000 75 Y HN 0.299 nan 8.280 nan 0.000 0.554 76 D N -0.213 120.233 120.400 0.077 0.000 2.097 76 D HA -0.175 4.465 4.640 0.000 0.000 0.195 76 D C 2.289 178.583 176.300 -0.010 0.000 0.989 76 D CA 1.443 55.463 54.000 0.032 0.000 0.827 76 D CB -0.419 40.396 40.800 0.026 0.000 0.966 76 D HN 0.334 nan 8.370 nan 0.000 0.456 77 A N 0.847 123.646 122.820 -0.036 0.000 1.902 77 A HA -0.110 4.210 4.320 0.000 0.000 0.217 77 A C 2.445 179.966 177.584 -0.105 0.000 1.181 77 A CA 0.897 52.904 52.037 -0.051 0.000 0.623 77 A CB -0.768 18.206 19.000 -0.043 0.000 0.818 77 A HN 0.180 nan 8.150 nan 0.000 0.443 78 L N -1.215 119.881 121.223 -0.213 0.000 2.056 78 L HA -0.152 4.188 4.340 0.000 0.000 0.207 78 L C 2.790 179.525 176.870 -0.225 0.000 1.078 78 L CA 1.663 56.283 54.840 -0.366 0.000 0.749 78 L CB -0.494 41.200 42.059 -0.609 0.000 0.901 78 L HN 0.451 nan 8.230 nan 0.000 0.433 79 R N 0.127 120.569 120.500 -0.097 0.000 2.105 79 R HA -0.148 4.192 4.340 0.000 0.000 0.239 79 R C 2.148 178.437 176.300 -0.019 0.000 1.135 79 R CA 1.731 57.814 56.100 -0.027 0.000 0.967 79 R CB -0.076 30.238 30.300 0.024 0.000 0.861 79 R HN 0.244 nan 8.270 nan 0.000 0.442 80 S N 0.096 115.786 115.700 -0.017 0.000 2.555 80 S HA 0.019 4.489 4.470 0.000 0.000 0.230 80 S C 1.014 175.625 174.600 0.018 0.000 0.978 80 S CA 0.639 58.841 58.200 0.003 0.000 0.934 80 S CB 0.031 63.235 63.200 0.006 0.000 0.766 80 S HN 0.358 nan 8.310 nan 0.000 0.533 81 R N 0.226 120.731 120.500 0.008 0.000 2.546 81 R HA 0.287 4.627 4.340 0.000 0.000 0.320 81 R C 1.211 177.566 176.300 0.092 0.000 1.021 81 R CA 0.326 56.472 56.100 0.077 0.000 1.088 81 R CB 0.451 30.842 30.300 0.151 0.000 1.278 81 R HN 0.345 nan 8.270 nan 0.000 0.557 82 G N 0.573 109.395 108.800 0.037 0.000 2.159 82 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 82 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 82 G C 0.236 175.157 174.900 0.035 0.000 0.977 82 G CA -0.019 45.111 45.100 0.050 0.000 0.652 82 G HN 0.156 nan 8.290 nan 0.000 0.531 83 V N 0.670 120.554 119.914 -0.049 0.000 2.585 83 V HA 0.402 4.522 4.120 0.000 0.000 0.296 83 V C 0.727 176.821 176.094 -0.000 0.000 1.035 83 V CA 0.139 62.388 62.300 -0.084 0.000 1.084 83 V CB 1.628 33.261 31.823 -0.318 0.000 0.953 83 V HN 0.352 nan 8.190 nan 0.000 0.483 84 V N 6.464 126.399 119.914 0.035 0.000 2.409 84 V HA 0.309 4.430 4.120 0.000 0.000 0.290 84 V C -0.264 175.870 176.094 0.067 0.000 1.017 84 V CA -0.666 61.665 62.300 0.051 0.000 0.841 84 V CB 1.566 33.414 31.823 0.042 0.000 1.003 84 V HN 0.690 nan 8.190 nan 0.000 0.426 85 L N 5.005 126.279 121.223 0.084 0.000 2.410 85 L HA 0.342 4.682 4.340 0.000 0.000 0.273 85 L C 1.023 177.922 176.870 0.049 0.000 1.144 85 L CA 0.760 55.653 54.840 0.088 0.000 0.863 85 L CB 0.852 42.953 42.059 0.070 0.000 1.140 85 L HN 0.689 nan 8.230 nan 0.000 0.463 86 K N 4.843 125.274 120.400 0.051 0.000 2.306 86 K HA 0.415 4.735 4.320 0.000 0.000 0.200 86 K C -0.243 176.376 176.600 0.031 0.000 1.083 86 K CA 0.771 57.079 56.287 0.036 0.000 0.959 86 K CB 0.270 32.792 32.500 0.038 0.000 0.994 86 K HN 0.601 nan 8.250 nan 0.000 0.492 87 I N 1.094 121.688 120.570 0.040 0.000 2.533 87 I HA 0.472 4.642 4.170 0.000 0.000 0.290 87 I C -1.330 174.813 176.117 0.044 0.000 1.056 87 I CA -1.323 59.998 61.300 0.035 0.000 1.057 87 I CB 2.283 40.303 38.000 0.033 0.000 1.240 87 I HN 0.026 nan 8.210 nan 0.000 0.423 88 A N 4.935 127.777 122.820 0.036 0.000 2.285 88 A HA 0.579 4.899 4.320 0.000 0.000 0.310 88 A C -0.856 176.752 177.584 0.039 0.000 1.266 88 A CA -0.609 51.457 52.037 0.048 0.000 0.832 88 A CB 0.208 19.233 19.000 0.042 0.000 1.163 88 A HN 0.827 nan 8.150 nan 0.000 0.499 89 N N 2.096 120.818 118.700 0.038 0.000 2.422 89 N HA 0.421 5.161 4.740 0.000 0.000 0.266 89 N C -0.783 174.737 175.510 0.017 0.000 1.007 89 N CA -0.225 52.839 53.050 0.022 0.000 0.941 89 N CB 1.087 39.585 38.487 0.018 0.000 1.115 89 N HN 0.694 nan 8.380 nan 0.000 0.492 90 Q N 1.508 121.308 119.800 -0.000 0.000 2.356 90 Q HA 0.325 4.666 4.340 0.000 0.000 0.270 90 Q C -1.095 174.866 176.000 -0.064 0.000 1.058 90 Q CA -0.741 55.046 55.803 -0.026 0.000 0.802 90 Q CB 2.853 31.577 28.738 -0.022 0.000 1.303 90 Q HN 0.370 nan 8.270 nan 0.000 0.444 91 K N 3.047 123.399 120.400 -0.079 0.000 2.394 91 K HA 0.456 4.777 4.320 0.000 0.000 0.260 91 K C -1.309 175.209 176.600 -0.136 0.000 0.967 91 K CA -0.536 55.699 56.287 -0.087 0.000 0.855 91 K CB 0.772 33.241 32.500 -0.052 0.000 1.101 91 K HN 0.481 nan 8.250 nan 0.000 0.433 92 I N 3.293 123.754 120.570 -0.181 0.000 2.336 92 I HA 0.452 4.623 4.170 0.000 0.000 0.292 92 I C 0.620 176.669 176.117 -0.113 0.000 0.991 92 I CA -0.102 61.054 61.300 -0.241 0.000 1.227 92 I CB 1.842 39.604 38.000 -0.396 0.000 1.366 92 I HN 0.755 nan 8.210 nan 0.000 0.466 93 G N 3.532 112.294 108.800 -0.064 0.000 2.975 93 G HA2 0.930 4.890 3.960 0.000 0.000 0.291 93 G HA3 0.930 4.890 3.960 0.000 0.000 0.291 93 G C -1.892 173.021 174.900 0.022 0.000 1.334 93 G CA -0.489 44.602 45.100 -0.016 0.000 0.843 93 G HN 0.806 nan 8.290 nan 0.000 0.548 94 A N -0.796 122.043 122.820 0.031 0.000 2.587 94 A HA 0.989 5.309 4.320 0.000 0.000 0.293 94 A C -0.489 177.119 177.584 0.041 0.000 1.087 94 A CA -0.384 51.683 52.037 0.051 0.000 0.692 94 A CB 1.918 20.948 19.000 0.049 0.000 1.291 94 A HN 1.569 nan 8.150 nan 0.000 0.407 95 R N 0.006 120.534 120.500 0.047 0.000 2.752 95 R HA 0.566 4.907 4.340 0.000 0.000 0.277 95 R C -1.241 175.081 176.300 0.037 0.000 1.024 95 R CA -1.083 55.038 56.100 0.036 0.000 0.866 95 R CB 0.841 31.159 30.300 0.031 0.000 1.278 95 R HN 0.632 nan 8.270 nan 0.000 0.473 96 R N 0.546 121.063 120.500 0.029 0.000 2.490 96 R HA 0.385 4.725 4.340 0.000 0.000 0.280 96 R C 0.033 176.348 176.300 0.026 0.000 1.077 96 R CA 0.128 56.244 56.100 0.027 0.000 1.065 96 R CB 1.065 31.378 30.300 0.020 0.000 1.003 96 R HN 0.676 nan 8.270 nan 0.000 0.470 97 A N 2.464 125.299 122.820 0.026 0.000 2.540 97 A HA 0.273 4.593 4.320 0.000 0.000 0.239 97 A C 0.310 177.903 177.584 0.014 0.000 1.061 97 A CA -0.315 51.734 52.037 0.020 0.000 0.758 97 A CB 0.160 19.172 19.000 0.019 0.000 0.991 97 A HN 0.577 nan 8.150 nan 0.000 0.502 98 V N 0.149 120.069 119.914 0.010 0.000 3.102 98 V HA 0.945 5.065 4.120 0.000 0.000 0.312 98 V C 0.835 176.931 176.094 0.005 0.000 1.135 98 V CA 0.082 62.386 62.300 0.008 0.000 1.022 98 V CB 0.748 32.576 31.823 0.008 0.000 1.056 98 V HN 2.725 nan 8.190 nan 0.000 0.436 99 G N 1.655 110.457 108.800 0.004 0.000 2.611 99 G HA2 -0.254 3.706 3.960 0.000 0.000 0.301 99 G HA3 -0.254 3.706 3.960 0.000 0.000 0.301 99 G C 0.486 175.387 174.900 0.001 0.000 1.233 99 G CA 0.779 45.880 45.100 0.002 0.000 0.993 99 G HN 1.043 nan 8.290 nan 0.000 0.553 100 E N 1.381 121.580 120.200 -0.002 0.000 2.502 100 E HA 0.086 4.436 4.350 0.000 0.000 0.194 100 E C 2.348 178.945 176.600 -0.005 0.000 1.062 100 E CA 0.884 57.282 56.400 -0.003 0.000 0.867 100 E CB -0.061 29.636 29.700 -0.006 0.000 0.888 100 E HN 0.746 nan 8.360 nan 0.000 0.510 101 E N 0.638 120.835 120.200 -0.004 0.000 2.070 101 E HA -0.192 4.158 4.350 0.000 0.000 0.197 101 E C 2.060 178.659 176.600 -0.002 0.000 1.004 101 E CA 1.803 58.199 56.400 -0.006 0.000 0.805 101 E CB -0.069 29.630 29.700 -0.003 0.000 0.744 101 E HN 0.213 nan 8.360 nan 0.000 0.451 102 S N 0.213 115.915 115.700 0.003 0.000 2.399 102 S HA -0.143 4.327 4.470 0.000 0.000 0.231 102 S C 2.097 176.699 174.600 0.004 0.000 1.022 102 S CA 1.525 59.729 58.200 0.007 0.000 0.983 102 S CB -0.481 62.725 63.200 0.009 0.000 0.803 102 S HN 0.112 nan 8.310 nan 0.000 0.480 103 T N 3.032 117.586 114.554 0.001 0.000 2.701 103 T HA 0.151 4.502 4.350 0.000 0.000 0.263 103 T C 1.763 176.461 174.700 -0.003 0.000 1.040 103 T CA 1.399 63.499 62.100 -0.001 0.000 1.147 103 T CB -0.547 68.320 68.868 -0.001 0.000 0.865 103 T HN 0.293 nan 8.240 nan 0.000 0.426 104 L N 0.387 121.606 121.223 -0.007 0.000 2.083 104 L HA -0.013 4.327 4.340 0.000 0.000 0.209 104 L C 2.182 179.044 176.870 -0.013 0.000 1.083 104 L CA 1.179 56.012 54.840 -0.013 0.000 0.752 104 L CB -0.437 41.611 42.059 -0.019 0.000 0.899 104 L HN 0.246 nan 8.230 nan 0.000 0.433 105 L N -1.033 120.185 121.223 -0.009 0.000 2.567 105 L HA 0.030 4.370 4.340 0.000 0.000 0.225 105 L C 0.264 177.137 176.870 0.005 0.000 1.119 105 L CA -0.108 54.729 54.840 -0.004 0.000 0.871 105 L CB -0.215 41.844 42.059 0.000 0.000 1.036 105 L HN 0.232 nan 8.230 nan 0.000 0.459 106 D N 1.410 121.813 120.400 0.004 0.000 2.746 106 D HA -0.199 4.442 4.640 0.000 0.000 0.241 106 D C -0.262 176.045 176.300 0.012 0.000 1.140 106 D CA 0.699 54.703 54.000 0.007 0.000 0.707 106 D CB -0.819 39.985 40.800 0.006 0.000 1.034 106 D HN 0.505 nan 8.370 nan 0.000 0.423 107 I N -3.600 116.978 120.570 0.014 0.000 3.445 107 I HA 0.598 4.768 4.170 0.000 0.000 0.303 107 I C 0.330 176.456 176.117 0.015 0.000 1.129 107 I CA -1.273 60.037 61.300 0.018 0.000 0.989 107 I CB 1.249 39.264 38.000 0.025 0.000 1.314 107 I HN -0.164 nan 8.210 nan 0.000 0.488 108 E N 1.358 121.568 120.200 0.017 0.000 2.383 108 E HA 0.102 4.452 4.350 0.000 0.000 0.264 108 E C -1.123 175.486 176.600 0.014 0.000 1.050 108 E CA -0.513 55.895 56.400 0.015 0.000 0.896 108 E CB 0.376 30.085 29.700 0.015 0.000 0.982 108 E HN 0.391 nan 8.360 nan 0.000 0.424 109 D N 1.050 121.457 120.400 0.012 0.000 2.533 109 D HA 0.055 4.695 4.640 0.000 0.000 0.236 109 D C 1.157 177.465 176.300 0.013 0.000 1.137 109 D CA 1.254 55.261 54.000 0.011 0.000 0.867 109 D CB 0.549 41.354 40.800 0.009 0.000 1.170 109 D HN 0.741 nan 8.370 nan 0.000 0.474 110 G N 1.833 110.642 108.800 0.014 0.000 2.180 110 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 110 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 110 G C 0.799 175.710 174.900 0.019 0.000 0.989 110 G CA 0.303 45.412 45.100 0.016 0.000 0.692 110 G HN 0.820 nan 8.290 nan 0.000 0.526 111 G N 0.295 109.108 108.800 0.022 0.000 2.594 111 G HA2 0.546 4.507 3.960 0.000 0.000 0.243 111 G HA3 0.546 4.507 3.960 0.000 0.000 0.243 111 G C -1.564 173.356 174.900 0.034 0.000 1.229 111 G CA -0.253 44.863 45.100 0.027 0.000 0.843 111 G HN 0.316 nan 8.290 nan 0.000 0.578 112 P HA 0.329 nan 4.420 nan 0.000 0.279 112 P C -0.658 176.683 177.300 0.068 0.000 1.239 112 P CA -0.162 62.968 63.100 0.050 0.000 0.789 112 P CB 1.452 33.182 31.700 0.049 0.000 0.933 113 L N 2.273 123.544 121.223 0.080 0.000 2.370 113 L HA 0.437 4.777 4.340 0.000 0.000 0.266 113 L C -0.012 176.944 176.870 0.143 0.000 1.002 113 L CA -1.375 53.533 54.840 0.114 0.000 0.818 113 L CB 2.097 44.211 42.059 0.092 0.000 1.325 113 L HN 0.220 nan 8.230 nan 0.000 0.418 114 L N 2.070 123.425 121.223 0.220 0.000 2.326 114 L HA 0.538 4.878 4.340 0.000 0.000 0.278 114 L C 0.218 177.280 176.870 0.319 0.000 1.092 114 L CA 0.388 55.382 54.840 0.256 0.000 0.810 114 L CB 1.443 43.708 42.059 0.344 0.000 1.153 114 L HN 0.748 nan 8.230 nan 0.000 0.439 115 T N 1.852 116.529 114.554 0.205 0.000 2.887 115 T HA 0.800 5.150 4.350 0.000 0.000 0.288 115 T C -0.766 174.003 174.700 0.114 0.000 1.021 115 T CA -0.785 61.427 62.100 0.187 0.000 1.000 115 T CB 1.607 70.527 68.868 0.086 0.000 1.034 115 T HN 0.333 nan 8.240 nan 0.000 0.467 116 V N 2.243 122.256 119.914 0.165 0.000 2.577 116 V HA 0.508 4.628 4.120 0.000 0.000 0.303 116 V C -0.847 175.235 176.094 -0.020 0.000 1.042 116 V CA -0.817 61.508 62.300 0.042 0.000 0.872 116 V CB 1.854 33.799 31.823 0.202 0.000 0.998 116 V HN 0.920 nan 8.190 nan 0.000 0.423 117 E N 4.073 124.239 120.200 -0.056 0.000 2.151 117 E HA 0.539 4.889 4.350 0.000 0.000 0.275 117 E C -0.578 175.990 176.600 -0.052 0.000 0.936 117 E CA -0.538 55.820 56.400 -0.070 0.000 0.777 117 E CB 2.611 32.285 29.700 -0.043 0.000 1.108 117 E HN 0.590 nan 8.360 nan 0.000 0.401 118 R N 1.725 122.189 120.500 -0.060 0.000 2.628 118 R HA 0.542 4.882 4.340 0.000 0.000 0.288 118 R C -1.530 174.785 176.300 0.025 0.000 0.980 118 R CA -0.608 55.492 56.100 0.000 0.000 0.891 118 R CB 1.398 31.722 30.300 0.040 0.000 1.188 118 R HN 0.257 nan 8.270 nan 0.000 0.450 119 V N 3.278 123.219 119.914 0.045 0.000 2.483 119 V HA 0.627 4.747 4.120 0.000 0.000 0.297 119 V C -0.434 175.709 176.094 0.082 0.000 1.027 119 V CA -0.776 61.560 62.300 0.060 0.000 0.855 119 V CB 1.484 33.332 31.823 0.042 0.000 0.995 119 V HN 0.922 nan 8.190 nan 0.000 0.424 120 A N 6.407 129.295 122.820 0.113 0.000 2.304 120 A HA 0.937 5.257 4.320 0.000 0.000 0.323 120 A C -0.863 176.791 177.584 0.115 0.000 1.195 120 A CA -0.464 51.655 52.037 0.136 0.000 0.826 120 A CB 0.775 19.913 19.000 0.230 0.000 1.184 120 A HN 0.798 nan 8.150 nan 0.000 0.496 121 L N 2.155 123.437 121.223 0.097 0.000 2.381 121 L HA 0.434 4.774 4.340 0.000 0.000 0.268 121 L C -0.467 176.453 176.870 0.083 0.000 0.997 121 L CA -1.084 53.806 54.840 0.084 0.000 0.818 121 L CB 2.183 44.279 42.059 0.062 0.000 1.310 121 L HN 0.923 nan 8.230 nan 0.000 0.416 122 D N 0.074 120.525 120.400 0.086 0.000 2.451 122 D HA 0.006 4.646 4.640 0.000 0.000 0.259 122 D C 0.472 176.808 176.300 0.059 0.000 1.201 122 D CA -0.507 53.540 54.000 0.078 0.000 1.028 122 D CB 0.529 41.385 40.800 0.094 0.000 1.095 122 D HN 0.513 nan 8.370 nan 0.000 0.539 123 N N -1.113 117.619 118.700 0.052 0.000 2.381 123 N HA -0.159 4.582 4.740 0.000 0.000 0.182 123 N C 0.833 176.365 175.510 0.037 0.000 1.025 123 N CA 0.932 54.007 53.050 0.040 0.000 0.888 123 N CB 0.061 38.569 38.487 0.035 0.000 0.965 123 N HN 0.472 nan 8.380 nan 0.000 0.438 124 S N -1.021 114.704 115.700 0.041 0.000 2.634 124 S HA 0.260 4.730 4.470 0.000 0.000 0.221 124 S C 1.244 175.865 174.600 0.034 0.000 0.952 124 S CA 0.286 58.507 58.200 0.035 0.000 0.930 124 S CB 0.190 63.411 63.200 0.035 0.000 0.780 124 S HN 0.388 nan 8.310 nan 0.000 0.498 125 G N 0.643 109.466 108.800 0.039 0.000 2.162 125 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 125 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 125 G C -0.039 174.886 174.900 0.042 0.000 0.976 125 G CA 0.058 45.180 45.100 0.037 0.000 0.655 125 G HN 0.532 nan 8.290 nan 0.000 0.533 126 Q N -0.098 119.733 119.800 0.053 0.000 2.293 126 Q HA 0.457 4.797 4.340 0.000 0.000 0.251 126 Q C 0.656 176.705 176.000 0.082 0.000 0.930 126 Q CA -0.358 55.480 55.803 0.059 0.000 0.893 126 Q CB 1.758 30.534 28.738 0.062 0.000 1.215 126 Q HN 0.219 nan 8.270 nan 0.000 0.425 127 V N 5.036 124.996 119.914 0.077 0.000 2.470 127 V HA -0.006 4.114 4.120 0.000 0.000 0.276 127 V C 1.615 177.800 176.094 0.152 0.000 1.040 127 V CA 0.370 62.727 62.300 0.094 0.000 1.008 127 V CB 0.211 32.075 31.823 0.069 0.000 0.990 127 V HN 0.723 nan 8.190 nan 0.000 0.477 128 I N 2.344 123.011 120.570 0.161 0.000 2.333 128 I HA 0.100 4.270 4.170 0.000 0.000 0.246 128 I C 1.052 177.266 176.117 0.162 0.000 1.106 128 I CA 1.010 62.425 61.300 0.191 0.000 1.411 128 I CB 0.304 38.354 38.000 0.083 0.000 1.082 128 I HN 0.701 nan 8.210 nan 0.000 0.420 129 E N 0.835 121.109 120.200 0.124 0.000 2.431 129 E HA 0.282 4.632 4.350 0.000 0.000 0.287 129 E C -1.904 174.766 176.600 0.118 0.000 1.032 129 E CA -0.443 56.019 56.400 0.104 0.000 0.839 129 E CB 1.430 31.145 29.700 0.025 0.000 1.218 129 E HN 0.024 nan 8.360 nan 0.000 0.424 130 L N 2.419 123.718 121.223 0.127 0.000 2.313 130 L HA 0.745 5.085 4.340 0.000 0.000 0.283 130 L C 0.603 177.515 176.870 0.070 0.000 1.013 130 L CA -0.825 54.080 54.840 0.110 0.000 0.816 130 L CB 1.992 44.146 42.059 0.157 0.000 1.236 130 L HN 0.627 nan 8.230 nan 0.000 0.419 131 G N 0.933 109.719 108.800 -0.023 0.000 2.448 131 G HA2 0.638 4.598 3.960 0.000 0.000 0.324 131 G HA3 0.638 4.598 3.960 0.000 0.000 0.324 131 G C -1.015 173.630 174.900 -0.425 0.000 1.203 131 G CA -0.355 44.581 45.100 -0.273 0.000 0.954 131 G HN 0.462 nan 8.290 nan 0.000 0.480 132 S N 0.773 116.173 115.700 -0.500 0.000 2.746 132 S HA 0.424 4.894 4.470 0.000 0.000 0.273 132 S C -0.955 173.523 174.600 -0.204 0.000 1.172 132 S CA -0.595 57.429 58.200 -0.293 0.000 1.116 132 S CB 0.623 63.761 63.200 -0.103 0.000 1.057 132 S HN 0.708 nan 8.310 nan 0.000 0.483 133 H N 0.268 119.345 119.070 0.010 0.000 2.679 133 H HA 0.750 5.306 4.556 0.000 0.000 0.367 133 H C -0.258 175.023 175.328 -0.079 0.000 1.162 133 H CA -1.155 54.841 56.048 -0.087 0.000 1.181 133 H CB 1.484 31.205 29.762 -0.069 0.000 1.693 133 H HN 0.751 nan 8.280 nan 0.000 0.538 134 C N 1.066 120.287 119.300 -0.132 0.000 2.698 134 C HA 0.711 5.171 4.460 0.000 0.000 0.309 134 C C -1.436 173.391 174.990 -0.270 0.000 1.186 134 C CA -0.936 58.053 59.018 -0.049 0.000 1.474 134 C CB -0.473 27.273 27.740 0.009 0.000 2.020 134 C HN 0.798 nan 8.230 nan 0.000 0.474 135 Y N 0.987 121.335 120.300 0.079 0.000 2.442 135 Y HA 0.639 5.189 4.550 0.000 0.000 0.344 135 Y C 0.566 176.516 175.900 0.084 0.000 0.976 135 Y CA -0.941 57.191 58.100 0.053 0.000 1.040 135 Y CB 1.413 39.925 38.460 0.087 0.000 1.228 135 Y HN 0.749 nan 8.280 nan 0.000 0.451 136 R N 2.964 123.581 120.500 0.194 0.000 2.370 136 R HA 0.174 4.514 4.340 0.000 0.000 0.309 136 R C -2.380 174.035 176.300 0.192 0.000 1.059 136 R CA -1.400 54.792 56.100 0.153 0.000 0.981 136 R CB 0.494 30.850 30.300 0.093 0.000 0.972 136 R HN 0.342 nan 8.270 nan 0.000 0.437 137 P HA -0.138 nan 4.420 nan 0.000 0.233 137 P C 0.165 177.523 177.300 0.097 0.000 1.167 137 P CA 0.831 64.021 63.100 0.150 0.000 0.770 137 P CB 0.146 31.921 31.700 0.124 0.000 0.837 138 D N -1.275 119.175 120.400 0.083 0.000 2.317 138 D HA -0.071 4.569 4.640 0.000 0.000 0.211 138 D C 1.406 177.741 176.300 0.058 0.000 0.966 138 D CA 0.814 54.848 54.000 0.055 0.000 0.876 138 D CB -0.364 40.463 40.800 0.044 0.000 0.927 138 D HN 0.086 nan 8.370 nan 0.000 0.519 139 M N -1.069 118.589 119.600 0.097 0.000 2.461 139 M HA 0.190 4.670 4.480 0.000 0.000 0.255 139 M C -0.392 176.004 176.300 0.159 0.000 1.137 139 M CA 0.034 55.400 55.300 0.110 0.000 1.086 139 M CB -0.002 32.669 32.600 0.120 0.000 1.356 139 M HN 0.001 nan 8.290 nan 0.000 0.487 140 Y N 0.360 120.656 120.300 -0.006 0.000 2.442 140 Y HA 0.430 4.980 4.550 0.000 0.000 0.330 140 Y C -1.376 174.441 175.900 -0.138 0.000 1.100 140 Y CA -1.232 56.808 58.100 -0.100 0.000 1.034 140 Y CB 1.128 39.540 38.460 -0.079 0.000 1.285 140 Y HN -0.010 nan 8.280 nan 0.000 0.440 141 N N 3.461 121.809 118.700 -0.586 0.000 2.321 141 N HA 0.489 5.229 4.740 0.000 0.000 0.290 141 N C -1.875 173.220 175.510 -0.693 0.000 1.212 141 N CA -0.669 52.164 53.050 -0.362 0.000 0.767 141 N CB 1.517 39.898 38.487 -0.177 0.000 1.494 141 N HN 0.439 nan 8.380 nan 0.000 0.479 142 F N 0.826 120.613 119.950 -0.273 0.000 2.404 142 F HA 0.330 4.857 4.527 0.000 0.000 0.354 142 F C 0.702 176.411 175.800 -0.151 0.000 1.122 142 F CA -0.411 57.464 58.000 -0.209 0.000 1.080 142 F CB 1.027 39.974 39.000 -0.088 0.000 1.131 142 F HN 0.101 nan 8.300 nan 0.000 0.471 143 E N 1.851 122.026 120.200 -0.041 0.000 2.179 143 E HA 0.431 4.781 4.350 0.000 0.000 0.275 143 E C -0.559 176.049 176.600 0.013 0.000 0.945 143 E CA -0.653 55.729 56.400 -0.030 0.000 0.792 143 E CB 2.392 32.039 29.700 -0.088 0.000 1.125 143 E HN 0.478 nan 8.360 nan 0.000 0.397 144 T N 0.978 115.541 114.554 0.015 0.000 2.896 144 T HA 0.436 4.786 4.350 0.000 0.000 0.297 144 T C -1.235 173.467 174.700 0.003 0.000 1.108 144 T CA -0.439 61.671 62.100 0.016 0.000 1.004 144 T CB 1.821 70.706 68.868 0.027 0.000 1.159 144 T HN 0.303 nan 8.240 nan 0.000 0.499 145 T N 3.860 118.415 114.554 0.002 0.000 2.890 145 T HA 0.568 4.918 4.350 0.000 0.000 0.295 145 T C -1.230 173.470 174.700 -0.000 0.000 0.993 145 T CA -0.479 61.620 62.100 -0.002 0.000 0.979 145 T CB 0.863 69.727 68.868 -0.006 0.000 0.967 145 T HN 0.325 nan 8.240 nan 0.000 0.441 146 L N 3.833 125.056 121.223 -0.001 0.000 2.307 146 L HA 0.653 4.994 4.340 0.000 0.000 0.282 146 L C -0.392 176.477 176.870 -0.002 0.000 1.051 146 L CA -0.474 54.366 54.840 -0.000 0.000 0.804 146 L CB 1.682 43.741 42.059 -0.000 0.000 1.197 146 L HN 0.416 nan 8.230 nan 0.000 0.431 147 V N 3.475 123.389 119.914 -0.001 0.000 2.444 147 V HA 0.724 4.844 4.120 0.000 0.000 0.294 147 V C 0.515 176.609 176.094 -0.001 0.000 1.022 147 V CA -0.971 61.328 62.300 -0.002 0.000 0.850 147 V CB 1.255 33.077 31.823 -0.002 0.000 0.992 147 V HN 0.937 nan 8.190 nan 0.000 0.426 148 A N 0.000 122.819 122.820 -0.001 0.000 2.254 148 A HA 0.000 4.320 4.320 0.000 0.000 0.244 148 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 148 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486