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 2vic_1_B DATA FIRST_RESID 5 DATA SEQUENCE VLYKSNHNVV YSCKYHIVWC PKYRRKVLVG AVEMRLKEII QEVAKELRVE DATA SEQUENCE IIEMQTDKDH IHILADIDPS FGVMKFIKTA KGRSSRILRQ EFNHLKTKLP DATA SEQUENCE TLWTNSCFIS TVGGAPLNVV KQYIENQQ 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.872 176.094 -0.370 0.000 1.182 5 V CA 0.000 62.183 62.300 -0.194 0.000 1.235 5 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 6 L N 3.835 124.882 121.223 -0.293 0.000 2.298 6 L HA 0.561 4.901 4.340 0.001 0.000 0.284 6 L C -0.189 176.524 176.870 -0.261 0.000 1.013 6 L CA -0.456 54.179 54.840 -0.341 0.000 0.824 6 L CB 0.633 42.572 42.059 -0.199 0.000 1.221 6 L HN 0.639 nan 8.230 nan 0.000 0.418 7 Y N 2.537 122.751 120.300 -0.143 0.000 2.480 7 Y HA 0.210 4.761 4.550 0.001 0.000 0.338 7 Y C 0.889 176.628 175.900 -0.268 0.000 1.220 7 Y CA -0.210 57.764 58.100 -0.210 0.000 1.430 7 Y CB 1.202 39.570 38.460 -0.153 0.000 1.311 7 Y HN 0.513 nan 8.280 nan 0.000 0.575 8 K N 0.839 121.056 120.400 -0.305 0.000 2.312 8 K HA 0.747 5.068 4.320 0.001 0.000 0.236 8 K C -0.973 175.416 176.600 -0.351 0.000 1.079 8 K CA -1.017 55.049 56.287 -0.368 0.000 0.900 8 K CB 1.972 34.164 32.500 -0.514 0.000 1.297 8 K HN 0.687 nan 8.250 nan 0.000 0.498 9 S N -0.154 115.477 115.700 -0.114 0.000 2.552 9 S HA 0.361 4.831 4.470 0.001 0.000 0.272 9 S C -1.110 173.603 174.600 0.189 0.000 1.150 9 S CA -1.071 57.192 58.200 0.105 0.000 0.849 9 S CB 1.076 64.303 63.200 0.046 0.000 1.113 9 S HN 0.751 nan 8.310 nan 0.000 0.458 10 N N 0.037 118.880 118.700 0.239 0.000 2.786 10 N HA 0.405 5.146 4.740 0.001 0.000 0.315 10 N C 0.817 176.396 175.510 0.115 0.000 1.359 10 N CA -0.682 52.477 53.050 0.182 0.000 0.846 10 N CB -0.610 38.001 38.487 0.207 0.000 1.117 10 N HN 0.713 nan 8.380 nan 0.000 0.541 11 H N -1.117 117.994 119.070 0.068 0.000 2.423 11 H HA 0.116 4.672 4.556 0.001 0.000 0.297 11 H C 0.140 175.496 175.328 0.048 0.000 1.075 11 H CA 1.094 57.173 56.048 0.050 0.000 1.342 11 H CB 0.155 29.940 29.762 0.039 0.000 1.395 11 H HN 0.495 nan 8.280 nan 0.000 0.530 12 N N 0.214 119.017 118.700 0.172 0.000 2.159 12 N HA 0.105 4.845 4.740 0.001 0.000 0.217 12 N C -0.569 174.995 175.510 0.091 0.000 1.223 12 N CA 0.199 53.314 53.050 0.108 0.000 0.896 12 N CB 2.373 40.911 38.487 0.084 0.000 1.064 12 N HN -0.074 nan 8.380 nan 0.000 0.518 13 V N 1.542 121.527 119.914 0.119 0.000 2.709 13 V HA 0.382 4.503 4.120 0.001 0.000 0.308 13 V C -0.143 176.060 176.094 0.182 0.000 1.062 13 V CA -0.830 61.546 62.300 0.128 0.000 0.901 13 V CB 2.763 34.658 31.823 0.120 0.000 1.003 13 V HN -0.257 nan 8.190 nan 0.000 0.425 14 V N 5.824 125.802 119.914 0.107 0.000 2.407 14 V HA 0.595 4.715 4.120 0.001 0.000 0.278 14 V C -0.546 175.584 176.094 0.061 0.000 1.037 14 V CA -0.358 61.969 62.300 0.045 0.000 0.900 14 V CB 0.728 32.530 31.823 -0.036 0.000 0.983 14 V HN 0.920 nan 8.190 nan 0.000 0.459 15 Y N 2.034 122.303 120.300 -0.051 0.000 2.655 15 Y HA 0.830 5.381 4.550 0.001 0.000 0.336 15 Y C -0.446 175.463 175.900 0.014 0.000 1.154 15 Y CA -1.236 56.826 58.100 -0.063 0.000 1.055 15 Y CB 2.111 40.568 38.460 -0.004 0.000 1.295 15 Y HN 0.404 nan 8.280 nan 0.000 0.465 16 S N 1.158 116.957 115.700 0.165 0.000 2.387 16 S HA 0.496 4.966 4.470 0.001 0.000 0.211 16 S C -2.103 172.601 174.600 0.173 0.000 1.055 16 S CA -0.470 57.825 58.200 0.159 0.000 1.133 16 S CB -0.243 63.095 63.200 0.230 0.000 1.235 16 S HN 0.850 nan 8.310 nan 0.000 0.425 17 C N 5.138 124.598 119.300 0.265 0.000 2.362 17 C HA 0.538 4.999 4.460 0.001 0.000 0.309 17 C C 0.006 174.980 174.990 -0.028 0.000 1.110 17 C CA -0.879 58.167 59.018 0.047 0.000 1.485 17 C CB -0.428 27.408 27.740 0.160 0.000 1.949 17 C HN 0.762 nan 8.230 nan 0.000 0.419 18 K N 2.161 122.451 120.400 -0.182 0.000 2.206 18 K HA 0.674 4.994 4.320 0.001 0.000 0.264 18 K C -1.286 175.166 176.600 -0.248 0.000 0.967 18 K CA -0.276 55.965 56.287 -0.077 0.000 0.844 18 K CB 1.523 34.013 32.500 -0.018 0.000 1.099 18 K HN 0.528 nan 8.250 nan 0.000 0.441 19 Y N 0.090 120.444 120.300 0.089 0.000 2.499 19 Y HA 0.235 4.785 4.550 0.001 0.000 0.347 19 Y C -0.212 175.806 175.900 0.196 0.000 0.987 19 Y CA -0.919 57.252 58.100 0.118 0.000 1.044 19 Y CB 1.655 40.175 38.460 0.100 0.000 1.245 19 Y HN 0.541 nan 8.280 nan 0.000 0.461 20 H N 3.822 123.047 119.070 0.259 0.000 2.581 20 H HA 0.570 5.127 4.556 0.001 0.000 0.308 20 H C -1.359 174.148 175.328 0.297 0.000 1.040 20 H CA -0.509 55.688 56.048 0.247 0.000 1.231 20 H CB 0.448 30.359 29.762 0.247 0.000 1.396 20 H HN 0.641 nan 8.280 nan 0.000 0.467 21 I N 6.116 126.823 120.570 0.227 0.000 2.404 21 I HA 0.268 4.438 4.170 0.001 0.000 0.293 21 I C -0.692 175.414 176.117 -0.017 0.000 0.992 21 I CA -0.895 60.497 61.300 0.154 0.000 1.149 21 I CB 1.889 40.063 38.000 0.290 0.000 1.315 21 I HN 0.300 nan 8.210 nan 0.000 0.446 22 V N 5.306 125.214 119.914 -0.009 0.000 2.760 22 V HA 0.563 4.684 4.120 0.001 0.000 0.309 22 V C -1.287 174.814 176.094 0.012 0.000 1.077 22 V CA -0.538 61.622 62.300 -0.234 0.000 0.910 22 V CB 1.757 33.326 31.823 -0.424 0.000 1.008 22 V HN 0.889 nan 8.190 nan 0.000 0.424 23 W N 3.687 124.870 121.300 -0.195 0.000 3.075 23 W HA 0.845 5.506 4.660 0.001 0.000 0.334 23 W C -1.422 174.987 176.519 -0.184 0.000 1.243 23 W CA -1.090 56.136 57.345 -0.199 0.000 1.170 23 W CB 0.794 30.064 29.460 -0.317 0.000 1.452 23 W HN 0.588 nan 8.180 nan 0.000 0.572 24 C N 1.370 120.807 119.300 0.228 0.000 2.971 24 C HA 0.785 5.245 4.460 0.001 0.000 0.310 24 C C -2.156 173.144 174.990 0.515 0.000 1.285 24 C CA -1.547 57.581 59.018 0.182 0.000 1.593 24 C CB 1.929 29.641 27.740 -0.047 0.000 2.076 24 C HN 0.433 nan 8.230 nan 0.000 0.472 25 P HA 0.250 nan 4.420 nan 0.000 0.274 25 P C -0.844 176.520 177.300 0.106 0.000 1.246 25 P CA -0.385 62.910 63.100 0.325 0.000 0.795 25 P CB 0.490 32.237 31.700 0.079 0.000 1.006 26 K N 1.032 121.400 120.400 -0.053 0.000 2.485 26 K HA -0.025 4.295 4.320 0.001 0.000 0.277 26 K C -0.198 176.270 176.600 -0.219 0.000 0.990 26 K CA 0.614 56.737 56.287 -0.273 0.000 0.994 26 K CB -1.171 31.062 32.500 -0.446 0.000 0.906 26 K HN 0.498 nan 8.250 nan 0.000 0.488 27 Y N 1.467 121.779 120.300 0.020 0.000 4.705 27 Y HA -0.406 4.144 4.550 0.001 0.000 0.226 27 Y C 0.434 176.337 175.900 0.004 0.000 1.039 27 Y CA 0.944 59.050 58.100 0.010 0.000 1.968 27 Y CB -1.548 36.913 38.460 0.001 0.000 1.614 27 Y HN 0.812 nan 8.280 nan 0.000 0.619 28 R N -0.911 119.636 120.500 0.077 0.000 3.641 28 R HA -0.202 4.139 4.340 0.001 0.000 0.286 28 R C -0.333 175.990 176.300 0.039 0.000 1.153 28 R CA 0.900 57.014 56.100 0.024 0.000 0.775 28 R CB -1.008 29.294 30.300 0.003 0.000 1.215 28 R HN 0.292 nan 8.270 nan 0.000 0.474 29 R N 1.795 122.338 120.500 0.070 0.000 2.458 29 R HA 0.010 4.350 4.340 0.001 0.000 0.303 29 R C 0.338 176.658 176.300 0.034 0.000 1.013 29 R CA 0.232 56.369 56.100 0.062 0.000 1.026 29 R CB 0.320 30.666 30.300 0.078 0.000 0.948 29 R HN 0.147 nan 8.270 nan 0.000 0.417 30 K N 2.363 122.782 120.400 0.032 0.000 2.199 30 K HA 0.007 4.328 4.320 0.001 0.000 0.226 30 K C 0.940 177.557 176.600 0.030 0.000 1.237 30 K CA -0.078 56.227 56.287 0.029 0.000 1.170 30 K CB 0.225 32.744 32.500 0.031 0.000 1.418 30 K HN 0.281 nan 8.250 nan 0.000 0.255 31 V N 2.091 122.021 119.914 0.027 0.000 3.661 31 V HA 0.091 4.212 4.120 0.001 0.000 0.271 31 V C 0.257 176.354 176.094 0.005 0.000 1.315 31 V CA 0.006 62.323 62.300 0.027 0.000 1.072 31 V CB 0.231 32.062 31.823 0.014 0.000 0.830 31 V HN 0.518 nan 8.190 nan 0.000 0.443 32 L N 3.114 124.349 121.223 0.020 0.000 2.448 32 L HA 0.381 4.722 4.340 0.001 0.000 0.278 32 L C -0.342 176.537 176.870 0.015 0.000 1.201 32 L CA 0.092 54.947 54.840 0.025 0.000 1.036 32 L CB -0.126 41.982 42.059 0.083 0.000 1.325 32 L HN 0.254 nan 8.230 nan 0.000 0.441 33 V N -1.064 118.842 119.914 -0.012 0.000 3.232 33 V HA 0.944 5.064 4.120 0.001 0.000 0.303 33 V C 0.632 176.717 176.094 -0.016 0.000 1.311 33 V CA -0.102 62.196 62.300 -0.004 0.000 1.061 33 V CB 1.103 32.926 31.823 -0.000 0.000 1.085 33 V HN 0.649 nan 8.190 nan 0.000 0.447 34 G N 1.422 110.225 108.800 0.005 0.000 2.672 34 G HA2 -0.136 3.824 3.960 0.001 0.000 0.324 34 G HA3 -0.136 3.824 3.960 0.001 0.000 0.324 34 G C 1.285 176.207 174.900 0.037 0.000 1.286 34 G CA 2.167 47.280 45.100 0.022 0.000 1.004 34 G HN 2.439 nan 8.290 nan 0.000 0.548 35 A N -1.362 121.505 122.820 0.079 0.000 1.940 35 A HA 0.158 4.479 4.320 0.001 0.000 0.219 35 A C 2.778 180.409 177.584 0.078 0.000 1.176 35 A CA 3.246 55.386 52.037 0.173 0.000 0.631 35 A CB -0.603 18.625 19.000 0.380 0.000 0.814 35 A HN 1.327 nan 8.150 nan 0.000 0.446 36 V N -0.111 119.664 119.914 -0.233 0.000 2.270 36 V HA -0.279 3.842 4.120 0.001 0.000 0.245 36 V C 2.535 178.549 176.094 -0.135 0.000 1.043 36 V CA 2.326 64.338 62.300 -0.481 0.000 1.014 36 V CB -0.715 30.770 31.823 -0.563 0.000 0.645 36 V HN 0.817 nan 8.190 nan 0.000 0.447 37 E N -0.314 119.852 120.200 -0.056 0.000 2.065 37 E HA -0.295 4.055 4.350 0.001 0.000 0.201 37 E C 2.299 178.924 176.600 0.043 0.000 1.016 37 E CA 1.988 58.396 56.400 0.012 0.000 0.818 37 E CB -0.131 29.580 29.700 0.020 0.000 0.749 37 E HN 0.357 nan 8.360 nan 0.000 0.453 38 M N 0.223 119.853 119.600 0.051 0.000 2.108 38 M HA -0.138 4.342 4.480 0.001 0.000 0.261 38 M C 2.424 178.783 176.300 0.098 0.000 1.066 38 M CA 1.440 56.785 55.300 0.074 0.000 1.107 38 M CB -1.077 31.572 32.600 0.081 0.000 1.356 38 M HN 0.039 nan 8.290 nan 0.000 0.406 39 R N 0.763 121.338 120.500 0.125 0.000 2.092 39 R HA -0.085 4.255 4.340 0.001 0.000 0.231 39 R C 2.035 178.425 176.300 0.150 0.000 1.119 39 R CA 0.996 57.197 56.100 0.168 0.000 0.970 39 R CB -0.897 29.579 30.300 0.294 0.000 0.864 39 R HN 0.293 nan 8.270 nan 0.000 0.440 40 L N 0.858 122.160 121.223 0.131 0.000 2.017 40 L HA -0.102 4.239 4.340 0.001 0.000 0.208 40 L C 1.585 178.546 176.870 0.151 0.000 1.073 40 L CA 1.953 56.895 54.840 0.170 0.000 0.745 40 L CB -0.470 41.703 42.059 0.191 0.000 0.894 40 L HN 0.086 nan 8.230 nan 0.000 0.432 41 K N -0.456 120.012 120.400 0.113 0.000 2.103 41 K HA -0.184 4.136 4.320 0.001 0.000 0.207 41 K C 1.985 178.648 176.600 0.106 0.000 1.048 41 K CA 1.795 58.140 56.287 0.097 0.000 0.930 41 K CB -0.190 32.353 32.500 0.073 0.000 0.716 41 K HN 0.495 nan 8.250 nan 0.000 0.444 42 E N 0.743 121.006 120.200 0.106 0.000 2.051 42 E HA -0.178 4.173 4.350 0.001 0.000 0.192 42 E C 2.057 178.724 176.600 0.111 0.000 0.991 42 E CA 1.148 57.609 56.400 0.101 0.000 0.799 42 E CB -0.148 29.611 29.700 0.099 0.000 0.748 42 E HN 0.283 nan 8.360 nan 0.000 0.449 43 I N 1.226 121.873 120.570 0.129 0.000 2.286 43 I HA -0.266 3.905 4.170 0.001 0.000 0.248 43 I C 2.234 178.436 176.117 0.142 0.000 1.115 43 I CA 0.611 61.991 61.300 0.133 0.000 1.392 43 I CB -0.241 37.850 38.000 0.152 0.000 1.065 43 I HN 0.148 nan 8.210 nan 0.000 0.418 44 I N 0.362 121.028 120.570 0.160 0.000 2.179 44 I HA -0.246 3.924 4.170 0.001 0.000 0.242 44 I C 2.646 178.882 176.117 0.199 0.000 1.088 44 I CA 1.537 62.953 61.300 0.193 0.000 1.357 44 I CB -1.396 36.724 38.000 0.199 0.000 1.051 44 I HN 0.350 nan 8.210 nan 0.000 0.409 45 Q N 0.551 120.441 119.800 0.150 0.000 2.050 45 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 45 Q C 2.118 178.188 176.000 0.117 0.000 0.980 45 Q CA 1.590 57.468 55.803 0.125 0.000 0.840 45 Q CB -0.437 28.356 28.738 0.092 0.000 0.898 45 Q HN 0.602 nan 8.270 nan 0.000 0.424 46 E N 0.218 120.483 120.200 0.108 0.000 2.070 46 E HA -0.171 4.179 4.350 0.001 0.000 0.197 46 E C 2.035 178.697 176.600 0.105 0.000 1.004 46 E CA 1.524 57.980 56.400 0.093 0.000 0.805 46 E CB 0.145 29.897 29.700 0.087 0.000 0.744 46 E HN 0.116 nan 8.360 nan 0.000 0.451 47 V N 1.101 121.095 119.914 0.133 0.000 2.358 47 V HA -0.229 3.891 4.120 0.001 0.000 0.246 47 V C 2.486 178.707 176.094 0.212 0.000 1.047 47 V CA 1.730 64.122 62.300 0.152 0.000 1.035 47 V CB -0.687 31.215 31.823 0.132 0.000 0.658 47 V HN 0.470 nan 8.190 nan 0.000 0.452 48 A N -0.659 122.324 122.820 0.272 0.000 1.902 48 A HA -0.210 4.110 4.320 0.001 0.000 0.217 48 A C 2.326 179.958 177.584 0.079 0.000 1.181 48 A CA 1.675 53.846 52.037 0.223 0.000 0.623 48 A CB -0.437 18.668 19.000 0.175 0.000 0.818 48 A HN 0.379 nan 8.150 nan 0.000 0.443 49 K N -0.395 120.049 120.400 0.073 0.000 1.991 49 K HA -0.212 4.109 4.320 0.001 0.000 0.212 49 K C 2.024 178.638 176.600 0.024 0.000 1.049 49 K CA 1.831 58.141 56.287 0.037 0.000 0.932 49 K CB -0.517 32.010 32.500 0.044 0.000 0.717 49 K HN 0.739 nan 8.250 nan 0.000 0.441 50 E N 0.192 120.420 120.200 0.045 0.000 2.130 50 E HA -0.196 4.154 4.350 0.001 0.000 0.196 50 E C 0.933 177.537 176.600 0.006 0.000 0.998 50 E CA 1.033 57.456 56.400 0.038 0.000 0.806 50 E CB 0.122 29.859 29.700 0.062 0.000 0.738 50 E HN 0.006 nan 8.360 nan 0.000 0.459 51 L N 0.869 122.089 121.223 -0.005 0.000 2.685 51 L HA 0.211 4.551 4.340 0.001 0.000 0.233 51 L C 0.105 176.794 176.870 -0.302 0.000 1.173 51 L CA 0.484 55.233 54.840 -0.152 0.000 0.961 51 L CB -0.326 41.724 42.059 -0.016 0.000 1.217 51 L HN 0.073 nan 8.230 nan 0.000 0.478 52 R N -1.618 118.787 120.500 -0.159 0.000 3.405 52 R HA -0.154 4.186 4.340 0.001 0.000 0.258 52 R C -0.315 175.890 176.300 -0.159 0.000 1.030 52 R CA 0.176 56.193 56.100 -0.139 0.000 0.691 52 R CB -2.319 27.895 30.300 -0.142 0.000 1.093 52 R HN 0.080 nan 8.270 nan 0.000 0.448 53 V N 0.691 120.510 119.914 -0.159 0.000 2.483 53 V HA 0.190 4.311 4.120 0.001 0.000 0.295 53 V C 0.559 176.575 176.094 -0.131 0.000 1.035 53 V CA -0.615 61.558 62.300 -0.212 0.000 0.896 53 V CB 1.808 33.357 31.823 -0.456 0.000 0.986 53 V HN 0.223 nan 8.190 nan 0.000 0.447 54 E N 4.638 124.781 120.200 -0.096 0.000 2.174 54 E HA 0.430 4.780 4.350 0.001 0.000 0.282 54 E C -1.022 175.547 176.600 -0.051 0.000 0.992 54 E CA -0.545 55.826 56.400 -0.048 0.000 0.803 54 E CB 1.020 30.708 29.700 -0.020 0.000 1.090 54 E HN 0.630 nan 8.360 nan 0.000 0.396 55 I N 6.963 127.523 120.570 -0.017 0.000 2.291 55 I HA 0.115 4.286 4.170 0.001 0.000 0.290 55 I C 1.034 177.162 176.117 0.019 0.000 1.050 55 I CA -0.251 61.057 61.300 0.012 0.000 1.245 55 I CB 0.820 38.854 38.000 0.057 0.000 1.405 55 I HN 0.722 nan 8.210 nan 0.000 0.478 56 I N 3.825 124.406 120.570 0.020 0.000 2.353 56 I HA -0.058 4.112 4.170 0.001 0.000 0.248 56 I C 0.721 176.847 176.117 0.014 0.000 1.119 56 I CA 1.110 62.417 61.300 0.013 0.000 1.417 56 I CB 0.090 38.096 38.000 0.010 0.000 1.078 56 I HN 0.571 nan 8.210 nan 0.000 0.421 57 E N 0.465 120.683 120.200 0.029 0.000 2.378 57 E HA 0.510 4.860 4.350 0.001 0.000 0.283 57 E C -1.206 175.423 176.600 0.049 0.000 0.979 57 E CA -0.484 55.930 56.400 0.024 0.000 0.795 57 E CB 1.661 31.360 29.700 -0.001 0.000 1.221 57 E HN 0.059 nan 8.360 nan 0.000 0.428 58 M N 3.656 123.282 119.600 0.043 0.000 2.255 58 M HA 0.454 4.935 4.480 0.001 0.000 0.275 58 M C -2.019 174.303 176.300 0.036 0.000 1.050 58 M CA -0.390 54.942 55.300 0.053 0.000 0.978 58 M CB 1.544 34.178 32.600 0.057 0.000 1.761 58 M HN 0.420 nan 8.290 nan 0.000 0.479 59 Q N 2.617 122.446 119.800 0.047 0.000 2.389 59 Q HA 0.604 4.944 4.340 0.001 0.000 0.277 59 Q C -1.050 174.990 176.000 0.067 0.000 1.082 59 Q CA -0.518 55.305 55.803 0.033 0.000 0.810 59 Q CB 2.621 31.353 28.738 -0.009 0.000 1.374 59 Q HN 0.849 nan 8.270 nan 0.000 0.422 60 T N -2.128 112.458 114.554 0.053 0.000 2.855 60 T HA 0.493 4.843 4.350 0.001 0.000 0.281 60 T C 0.028 174.784 174.700 0.092 0.000 1.007 60 T CA -0.598 61.545 62.100 0.072 0.000 1.009 60 T CB 2.083 70.979 68.868 0.046 0.000 0.983 60 T HN 0.327 nan 8.240 nan 0.000 0.455 61 D N 0.690 121.181 120.400 0.151 0.000 2.311 61 D HA 0.360 5.000 4.640 0.001 0.000 0.278 61 D C 1.110 177.483 176.300 0.122 0.000 1.189 61 D CA -0.287 53.804 54.000 0.151 0.000 1.117 61 D CB 0.597 41.561 40.800 0.274 0.000 1.168 61 D HN 0.686 nan 8.370 nan 0.000 0.509 62 K N -0.962 119.520 120.400 0.136 0.000 2.491 62 K HA 0.159 4.479 4.320 0.001 0.000 0.211 62 K C -0.295 176.339 176.600 0.057 0.000 1.210 62 K CA 0.117 56.452 56.287 0.080 0.000 1.003 62 K CB 1.221 33.759 32.500 0.063 0.000 1.009 62 K HN 0.267 nan 8.250 nan 0.000 0.577 63 D N -0.318 120.103 120.400 0.035 0.000 2.594 63 D HA 0.101 4.741 4.640 0.001 0.000 0.256 63 D C -0.457 175.612 176.300 -0.384 0.000 1.393 63 D CA -0.210 53.718 54.000 -0.119 0.000 0.797 63 D CB -0.083 40.620 40.800 -0.162 0.000 1.110 63 D HN 0.075 nan 8.370 nan 0.000 0.495 64 H N -0.168 118.913 119.070 0.018 0.000 3.012 64 H HA 0.623 5.179 4.556 0.001 0.000 0.367 64 H C -1.315 173.918 175.328 -0.159 0.000 1.211 64 H CA -0.753 55.237 56.048 -0.098 0.000 1.139 64 H CB 2.769 32.480 29.762 -0.085 0.000 1.838 64 H HN 0.013 nan 8.280 nan 0.000 0.550 65 I N 2.055 122.453 120.570 -0.287 0.000 2.512 65 I HA 0.297 4.467 4.170 0.001 0.000 0.287 65 I C -1.153 174.664 176.117 -0.499 0.000 1.069 65 I CA -0.414 60.658 61.300 -0.380 0.000 1.056 65 I CB 0.821 38.433 38.000 -0.646 0.000 1.229 65 I HN 0.650 nan 8.210 nan 0.000 0.429 66 H N 7.776 126.736 119.070 -0.184 0.000 2.463 66 H HA 0.606 5.162 4.556 0.001 0.000 0.332 66 H C -0.823 174.488 175.328 -0.028 0.000 1.127 66 H CA -0.530 55.491 56.048 -0.045 0.000 1.238 66 H CB 2.299 32.120 29.762 0.099 0.000 1.478 66 H HN 0.446 nan 8.280 nan 0.000 0.499 67 I N 3.484 124.154 120.570 0.166 0.000 2.607 67 I HA 0.058 4.228 4.170 0.001 0.000 0.290 67 I C -1.127 175.152 176.117 0.270 0.000 1.129 67 I CA -0.838 60.564 61.300 0.169 0.000 1.042 67 I CB 2.765 40.859 38.000 0.156 0.000 1.242 67 I HN 0.176 nan 8.210 nan 0.000 0.421 68 L N 6.539 127.877 121.223 0.192 0.000 2.316 68 L HA 0.865 5.205 4.340 0.001 0.000 0.280 68 L C -0.536 176.406 176.870 0.120 0.000 1.006 68 L CA -0.151 54.792 54.840 0.171 0.000 0.836 68 L CB 0.973 43.081 42.059 0.083 0.000 1.221 68 L HN 0.700 nan 8.230 nan 0.000 0.418 69 A N 3.414 126.317 122.820 0.138 0.000 2.435 69 A HA 0.631 4.951 4.320 0.001 0.000 0.304 69 A C -1.409 176.236 177.584 0.103 0.000 1.064 69 A CA -0.654 51.409 52.037 0.043 0.000 0.727 69 A CB 1.258 20.182 19.000 -0.128 0.000 1.284 69 A HN 0.656 nan 8.150 nan 0.000 0.415 70 D N 1.378 121.809 120.400 0.051 0.000 2.329 70 D HA 0.587 5.228 4.640 0.001 0.000 0.232 70 D C -0.731 175.640 176.300 0.118 0.000 1.088 70 D CA 0.130 54.206 54.000 0.127 0.000 0.835 70 D CB 0.341 41.200 40.800 0.099 0.000 1.078 70 D HN 0.389 nan 8.370 nan 0.000 0.495 71 I N 2.298 122.997 120.570 0.215 0.000 2.569 71 I HA 0.221 4.392 4.170 0.001 0.000 0.296 71 I C 0.106 176.248 176.117 0.042 0.000 1.028 71 I CA -1.142 60.222 61.300 0.107 0.000 1.082 71 I CB 1.932 39.969 38.000 0.062 0.000 1.264 71 I HN 0.331 nan 8.210 nan 0.000 0.429 72 D N 6.926 127.244 120.400 -0.136 0.000 2.450 72 D HA 0.048 4.688 4.640 0.001 0.000 0.247 72 D C -1.759 174.367 176.300 -0.289 0.000 1.162 72 D CA -1.152 52.510 54.000 -0.563 0.000 0.879 72 D CB 1.765 42.414 40.800 -0.251 0.000 1.163 72 D HN 0.212 nan 8.370 nan 0.000 0.472 73 P HA -0.113 nan 4.420 nan 0.000 0.215 73 P C 1.268 178.528 177.300 -0.068 0.000 1.153 73 P CA 0.968 63.990 63.100 -0.129 0.000 0.853 73 P CB 0.255 31.880 31.700 -0.124 0.000 0.788 74 S N -1.522 114.130 115.700 -0.081 0.000 2.402 74 S HA -0.123 4.347 4.470 0.001 0.000 0.229 74 S C 1.612 176.226 174.600 0.023 0.000 1.021 74 S CA 0.779 58.969 58.200 -0.018 0.000 0.974 74 S CB -1.097 62.106 63.200 0.004 0.000 0.800 74 S HN 0.103 nan 8.310 nan 0.000 0.484 75 F N 2.181 122.076 119.950 -0.092 0.000 2.084 75 F HA 0.253 4.781 4.527 0.001 0.000 0.296 75 F C 1.168 176.938 175.800 -0.048 0.000 1.111 75 F CA 1.363 59.330 58.000 -0.055 0.000 1.224 75 F CB -0.489 38.482 39.000 -0.047 0.000 0.991 75 F HN 0.307 nan 8.300 nan 0.000 0.471 76 G N -0.064 108.729 108.800 -0.012 0.000 3.233 76 G HA2 -0.109 3.852 3.960 0.001 0.000 0.686 76 G HA3 -0.109 3.852 3.960 0.001 0.000 0.686 76 G C 0.108 174.979 174.900 -0.050 0.000 1.153 76 G CA -0.334 44.697 45.100 -0.115 0.000 0.853 76 G HN 0.725 nan 8.290 nan 0.000 0.582 77 V N 4.175 124.009 119.914 -0.132 0.000 2.407 77 V HA -0.143 3.978 4.120 0.001 0.000 0.248 77 V C 2.604 178.658 176.094 -0.066 0.000 1.055 77 V CA 2.643 64.823 62.300 -0.200 0.000 1.049 77 V CB -0.348 31.044 31.823 -0.719 0.000 0.662 77 V HN 0.770 nan 8.190 nan 0.000 0.455 78 M N -0.145 119.381 119.600 -0.123 0.000 2.229 78 M HA -0.108 4.373 4.480 0.001 0.000 0.264 78 M C 2.137 178.363 176.300 -0.124 0.000 1.063 78 M CA 1.884 57.110 55.300 -0.123 0.000 1.114 78 M CB -1.343 31.176 32.600 -0.134 0.000 1.387 78 M HN 0.409 nan 8.290 nan 0.000 0.420 79 K N -0.405 119.905 120.400 -0.150 0.000 2.148 79 K HA -0.166 4.155 4.320 0.001 0.000 0.204 79 K C 1.922 178.544 176.600 0.037 0.000 1.050 79 K CA 1.002 57.170 56.287 -0.198 0.000 0.942 79 K CB -0.124 32.012 32.500 -0.608 0.000 0.724 79 K HN 0.173 nan 8.250 nan 0.000 0.446 80 F N 1.382 121.377 119.950 0.075 0.000 2.128 80 F HA -0.061 4.466 4.527 0.001 0.000 0.295 80 F C 1.601 177.409 175.800 0.014 0.000 1.100 80 F CA 1.175 59.272 58.000 0.162 0.000 1.260 80 F CB -0.186 38.916 39.000 0.169 0.000 1.009 80 F HN -0.078 nan 8.300 nan 0.000 0.476 81 I N 1.429 121.850 120.570 -0.249 0.000 2.179 81 I HA -0.352 3.819 4.170 0.001 0.000 0.242 81 I C 2.539 178.337 176.117 -0.530 0.000 1.088 81 I CA 2.001 63.014 61.300 -0.479 0.000 1.357 81 I CB -0.733 37.097 38.000 -0.283 0.000 1.051 81 I HN 0.200 nan 8.210 nan 0.000 0.409 82 K N 0.497 120.695 120.400 -0.338 0.000 2.097 82 K HA -0.136 4.184 4.320 0.001 0.000 0.206 82 K C 1.884 178.330 176.600 -0.257 0.000 1.049 82 K CA 1.887 58.001 56.287 -0.289 0.000 0.933 82 K CB -0.792 31.593 32.500 -0.192 0.000 0.717 82 K HN 0.182 nan 8.250 nan 0.000 0.442 83 T N 1.312 115.732 114.554 -0.222 0.000 2.737 83 T HA -0.050 4.301 4.350 0.001 0.000 0.265 83 T C 2.198 176.775 174.700 -0.204 0.000 1.038 83 T CA 1.370 63.381 62.100 -0.149 0.000 1.144 83 T CB -0.337 68.502 68.868 -0.048 0.000 0.866 83 T HN 0.471 nan 8.240 nan 0.000 0.434 84 A N 1.890 124.475 122.820 -0.392 0.000 1.883 84 A HA -0.154 4.166 4.320 0.001 0.000 0.217 84 A C 2.269 179.686 177.584 -0.278 0.000 1.186 84 A CA 1.683 53.507 52.037 -0.356 0.000 0.624 84 A CB -0.428 18.211 19.000 -0.602 0.000 0.822 84 A HN 0.462 nan 8.150 nan 0.000 0.444 85 K N -0.961 119.094 120.400 -0.575 0.000 2.007 85 K HA -0.030 4.291 4.320 0.001 0.000 0.206 85 K C 2.242 178.839 176.600 -0.006 0.000 1.047 85 K CA 0.989 56.937 56.287 -0.564 0.000 0.937 85 K CB -0.507 31.386 32.500 -1.012 0.000 0.718 85 K HN 0.436 nan 8.250 nan 0.000 0.438 86 G N 1.566 110.311 108.800 -0.092 0.000 2.459 86 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 86 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 86 G C 1.533 176.452 174.900 0.031 0.000 1.183 86 G CA 0.850 45.943 45.100 -0.012 0.000 0.776 86 G HN 0.217 nan 8.290 nan 0.000 0.552 87 R N 0.660 121.171 120.500 0.018 0.000 2.081 87 R HA -0.100 4.241 4.340 0.001 0.000 0.235 87 R C 2.978 179.337 176.300 0.097 0.000 1.131 87 R CA 1.913 58.040 56.100 0.046 0.000 0.960 87 R CB -0.344 29.979 30.300 0.039 0.000 0.856 87 R HN 0.488 nan 8.270 nan 0.000 0.436 88 S N -0.611 115.187 115.700 0.162 0.000 2.399 88 S HA -0.137 4.333 4.470 0.001 0.000 0.231 88 S C 2.052 176.777 174.600 0.209 0.000 1.022 88 S CA 1.545 59.894 58.200 0.248 0.000 0.983 88 S CB -0.269 63.176 63.200 0.408 0.000 0.803 88 S HN 0.344 nan 8.310 nan 0.000 0.480 89 S N 1.419 117.234 115.700 0.192 0.000 2.355 89 S HA -0.037 4.434 4.470 0.001 0.000 0.222 89 S C 2.234 176.820 174.600 -0.022 0.000 1.031 89 S CA 0.587 58.773 58.200 -0.024 0.000 0.993 89 S CB -0.491 62.693 63.200 -0.027 0.000 0.859 89 S HN 0.475 nan 8.310 nan 0.000 0.453 90 R N 0.794 121.305 120.500 0.018 0.000 2.103 90 R HA -0.060 4.281 4.340 0.001 0.000 0.234 90 R C 2.306 178.620 176.300 0.023 0.000 1.132 90 R CA 2.032 58.138 56.100 0.011 0.000 0.925 90 R CB -1.144 29.167 30.300 0.019 0.000 0.842 90 R HN 0.538 nan 8.270 nan 0.000 0.430 91 I N 0.978 121.579 120.570 0.051 0.000 2.142 91 I HA -0.323 3.848 4.170 0.001 0.000 0.240 91 I C 2.526 178.701 176.117 0.097 0.000 1.078 91 I CA 1.229 62.569 61.300 0.067 0.000 1.343 91 I CB -0.437 37.615 38.000 0.086 0.000 1.046 91 I HN 0.155 nan 8.210 nan 0.000 0.405 92 L N 0.318 121.614 121.223 0.123 0.000 2.043 92 L HA -0.240 4.101 4.340 0.001 0.000 0.212 92 L C 2.757 179.730 176.870 0.171 0.000 1.075 92 L CA 1.599 56.559 54.840 0.199 0.000 0.752 92 L CB -0.601 41.493 42.059 0.057 0.000 0.891 92 L HN 0.212 nan 8.230 nan 0.000 0.432 93 R N -0.710 119.805 120.500 0.025 0.000 2.189 93 R HA -0.127 4.213 4.340 0.001 0.000 0.218 93 R C 2.244 178.550 176.300 0.009 0.000 1.074 93 R CA 0.792 56.883 56.100 -0.014 0.000 0.991 93 R CB -0.135 30.124 30.300 -0.068 0.000 0.883 93 R HN 0.502 nan 8.270 nan 0.000 0.457 94 Q N 0.211 120.021 119.800 0.016 0.000 2.187 94 Q HA -0.104 4.237 4.340 0.001 0.000 0.199 94 Q C 1.262 177.240 176.000 -0.036 0.000 0.957 94 Q CA 1.094 56.894 55.803 -0.006 0.000 0.857 94 Q CB 0.339 29.075 28.738 -0.003 0.000 0.929 94 Q HN 0.421 nan 8.270 nan 0.000 0.453 95 E N -0.933 119.245 120.200 -0.036 0.000 2.447 95 E HA 0.034 4.385 4.350 0.001 0.000 0.195 95 E C -0.640 175.658 176.600 -0.502 0.000 1.028 95 E CA 0.112 56.363 56.400 -0.249 0.000 0.876 95 E CB 0.542 30.070 29.700 -0.286 0.000 0.885 95 E HN 0.091 nan 8.360 nan 0.000 0.500 96 F N 0.660 120.589 119.950 -0.034 0.000 2.646 96 F HA 0.215 4.742 4.527 0.001 0.000 0.364 96 F C 0.829 176.580 175.800 -0.082 0.000 1.137 96 F CA -0.924 57.057 58.000 -0.031 0.000 1.085 96 F CB 0.930 39.884 39.000 -0.078 0.000 1.331 96 F HN -0.217 nan 8.300 nan 0.000 0.472 97 N N 1.964 120.733 118.700 0.114 0.000 2.060 97 N HA -0.310 4.430 4.740 0.001 0.000 0.195 97 N C 2.346 177.897 175.510 0.068 0.000 1.028 97 N CA 2.258 55.352 53.050 0.073 0.000 0.861 97 N CB -0.192 38.339 38.487 0.073 0.000 1.029 97 N HN 0.682 nan 8.380 nan 0.000 0.428 98 H N -0.183 118.934 119.070 0.079 0.000 2.489 98 H HA -0.077 4.479 4.556 0.001 0.000 0.295 98 H C 1.817 177.160 175.328 0.025 0.000 1.082 98 H CA 1.054 57.131 56.048 0.048 0.000 1.295 98 H CB -0.504 29.287 29.762 0.048 0.000 1.380 98 H HN 0.361 nan 8.280 nan 0.000 0.548 99 L N 0.155 121.053 121.223 -0.541 0.000 2.270 99 L HA -0.003 4.338 4.340 0.001 0.000 0.210 99 L C 2.800 179.553 176.870 -0.195 0.000 1.104 99 L CA 0.946 55.531 54.840 -0.424 0.000 0.804 99 L CB -0.123 41.670 42.059 -0.444 0.000 0.937 99 L HN 0.204 nan 8.230 nan 0.000 0.450 100 K N -0.148 120.182 120.400 -0.117 0.000 2.242 100 K HA -0.071 4.249 4.320 0.001 0.000 0.200 100 K C 2.065 178.644 176.600 -0.035 0.000 1.050 100 K CA 1.318 57.564 56.287 -0.068 0.000 0.981 100 K CB 0.242 32.717 32.500 -0.043 0.000 0.795 100 K HN 0.266 nan 8.250 nan 0.000 0.477 101 T N -1.208 113.337 114.554 -0.015 0.000 2.976 101 T HA 0.084 4.435 4.350 0.001 0.000 0.257 101 T C 1.598 176.307 174.700 0.015 0.000 1.051 101 T CA 0.359 62.463 62.100 0.007 0.000 1.141 101 T CB 0.069 68.952 68.868 0.026 0.000 0.881 101 T HN -0.022 nan 8.240 nan 0.000 0.461 102 K N 0.827 121.240 120.400 0.021 0.000 2.418 102 K HA 0.369 4.690 4.320 0.001 0.000 0.195 102 K C 0.301 176.931 176.600 0.050 0.000 1.035 102 K CA 0.177 56.486 56.287 0.036 0.000 1.003 102 K CB 0.069 32.606 32.500 0.062 0.000 0.793 102 K HN 0.439 nan 8.250 nan 0.000 0.494 103 L N 1.058 122.298 121.223 0.028 0.000 2.388 103 L HA 0.257 4.597 4.340 0.001 0.000 0.264 103 L C -1.685 175.196 176.870 0.019 0.000 0.998 103 L CA -1.725 53.149 54.840 0.056 0.000 0.817 103 L CB 2.553 44.601 42.059 -0.018 0.000 1.338 103 L HN -0.224 nan 8.230 nan 0.000 0.414 104 P HA -0.016 nan 4.420 nan 0.000 0.218 104 P C 0.180 177.452 177.300 -0.045 0.000 1.152 104 P CA 0.862 63.968 63.100 0.009 0.000 0.826 104 P CB 0.294 32.019 31.700 0.041 0.000 0.790 105 T N -3.783 110.718 114.554 -0.089 0.000 2.900 105 T HA 0.360 4.711 4.350 0.001 0.000 0.303 105 T C 0.410 174.979 174.700 -0.217 0.000 1.142 105 T CA -0.795 61.226 62.100 -0.132 0.000 1.007 105 T CB 1.584 70.387 68.868 -0.107 0.000 1.156 105 T HN -0.171 nan 8.240 nan 0.000 0.490 106 L N 0.224 121.243 121.223 -0.340 0.000 2.109 106 L HA 0.438 4.778 4.340 0.001 0.000 0.207 106 L C 0.246 176.730 176.870 -0.644 0.000 1.086 106 L CA 0.853 55.324 54.840 -0.616 0.000 0.760 106 L CB -0.603 40.890 42.059 -0.943 0.000 0.910 106 L HN 0.771 nan 8.230 nan 0.000 0.437 107 W N -1.090 120.161 121.300 -0.082 0.000 2.848 107 W HA 0.526 5.187 4.660 0.001 0.000 0.396 107 W C 0.515 176.953 176.519 -0.134 0.000 1.553 107 W CA -0.311 56.982 57.345 -0.087 0.000 1.488 107 W CB 0.130 29.502 29.460 -0.148 0.000 1.732 107 W HN -0.075 nan 8.180 nan 0.000 0.681 108 T N -2.124 112.542 114.554 0.187 0.000 2.905 108 T HA 0.196 4.547 4.350 0.001 0.000 0.283 108 T C 0.502 175.198 174.700 -0.007 0.000 1.031 108 T CA -0.807 61.309 62.100 0.026 0.000 1.002 108 T CB 1.042 69.918 68.868 0.013 0.000 1.200 108 T HN 0.540 nan 8.240 nan 0.000 0.560 109 N N 0.196 118.877 118.700 -0.033 0.000 2.461 109 N HA 0.021 4.762 4.740 0.001 0.000 0.188 109 N C 0.549 176.023 175.510 -0.059 0.000 1.134 109 N CA -0.121 52.897 53.050 -0.053 0.000 0.878 109 N CB -0.035 38.426 38.487 -0.043 0.000 0.972 109 N HN 0.691 nan 8.380 nan 0.000 0.456 110 S N 0.259 115.939 115.700 -0.035 0.000 2.704 110 S HA 0.778 5.249 4.470 0.001 0.000 0.305 110 S C 0.009 174.610 174.600 0.003 0.000 1.107 110 S CA -0.475 57.716 58.200 -0.014 0.000 0.993 110 S CB 1.999 65.212 63.200 0.022 0.000 1.110 110 S HN 0.507 nan 8.310 nan 0.000 0.534 111 C N -0.818 118.507 119.300 0.041 0.000 3.306 111 C HA 0.822 5.282 4.460 0.001 0.000 0.335 111 C C -1.365 173.717 174.990 0.155 0.000 1.382 111 C CA -1.241 57.846 59.018 0.116 0.000 1.254 111 C CB -0.015 27.769 27.740 0.073 0.000 1.555 111 C HN 1.007 nan 8.230 nan 0.000 0.463 112 F N 1.502 121.460 119.950 0.014 0.000 2.482 112 F HA 0.887 5.415 4.527 0.001 0.000 0.331 112 F C -0.737 175.050 175.800 -0.022 0.000 1.115 112 F CA -0.973 57.017 58.000 -0.018 0.000 0.955 112 F CB 0.959 39.925 39.000 -0.056 0.000 1.136 112 F HN 0.665 nan 8.300 nan 0.000 0.452 113 I N 4.975 125.252 120.570 -0.489 0.000 2.534 113 I HA 0.303 4.474 4.170 0.001 0.000 0.288 113 I C -0.945 174.941 176.117 -0.384 0.000 1.077 113 I CA -0.604 60.550 61.300 -0.244 0.000 1.051 113 I CB 2.069 40.022 38.000 -0.078 0.000 1.234 113 I HN 0.517 nan 8.210 nan 0.000 0.425 114 S N 3.831 119.456 115.700 -0.125 0.000 2.707 114 S HA 0.466 4.937 4.470 0.001 0.000 0.303 114 S C -0.186 174.473 174.600 0.099 0.000 1.132 114 S CA -0.535 57.637 58.200 -0.047 0.000 1.046 114 S CB 1.113 64.357 63.200 0.074 0.000 1.004 114 S HN 0.698 nan 8.310 nan 0.000 0.483 115 T N 1.700 116.267 114.554 0.020 0.000 2.926 115 T HA 0.577 4.927 4.350 0.001 0.000 0.307 115 T C -0.044 174.622 174.700 -0.056 0.000 1.059 115 T CA -0.489 61.542 62.100 -0.115 0.000 1.122 115 T CB 0.631 69.401 68.868 -0.164 0.000 0.972 115 T HN 0.377 nan 8.240 nan 0.000 0.545 116 V N 1.479 121.335 119.914 -0.096 0.000 2.888 116 V HA 0.836 4.956 4.120 0.001 0.000 0.309 116 V C 0.511 176.570 176.094 -0.058 0.000 1.114 116 V CA -0.641 61.636 62.300 -0.037 0.000 0.940 116 V CB 1.981 33.807 31.823 0.005 0.000 1.021 116 V HN 1.345 nan 8.190 nan 0.000 0.426 117 G N 1.290 110.069 108.800 -0.035 0.000 3.022 117 G HA2 0.582 4.542 3.960 0.001 0.000 0.284 117 G HA3 0.582 4.542 3.960 0.001 0.000 0.284 117 G C 0.782 175.671 174.900 -0.018 0.000 1.375 117 G CA 0.101 45.186 45.100 -0.025 0.000 0.902 117 G HN 0.963 nan 8.290 nan 0.000 0.538 118 G N -0.517 108.275 108.800 -0.013 0.000 2.422 118 G HA2 0.361 4.322 3.960 0.001 0.000 0.218 118 G HA3 0.361 4.322 3.960 0.001 0.000 0.218 118 G C 0.777 175.662 174.900 -0.026 0.000 1.146 118 G CA 1.835 46.921 45.100 -0.024 0.000 0.769 118 G HN 1.187 nan 8.290 nan 0.000 0.547 119 A N 0.096 122.901 122.820 -0.026 0.000 2.354 119 A HA 0.772 5.093 4.320 0.001 0.000 0.321 119 A C -2.247 175.330 177.584 -0.012 0.000 1.125 119 A CA -1.346 50.678 52.037 -0.022 0.000 0.799 119 A CB 1.294 20.276 19.000 -0.030 0.000 1.293 119 A HN 0.149 nan 8.150 nan 0.000 0.452 120 P HA 0.158 nan 4.420 nan 0.000 0.273 120 P C 0.883 178.188 177.300 0.008 0.000 1.250 120 P CA -0.504 62.598 63.100 0.004 0.000 0.793 120 P CB 0.627 32.331 31.700 0.007 0.000 1.011 121 L N 1.728 122.958 121.223 0.013 0.000 1.971 121 L HA -0.267 4.074 4.340 0.001 0.000 0.215 121 L C 2.187 179.071 176.870 0.024 0.000 1.072 121 L CA 2.701 57.551 54.840 0.017 0.000 0.758 121 L CB -1.424 40.646 42.059 0.018 0.000 0.889 121 L HN 0.503 nan 8.230 nan 0.000 0.433 122 N N -0.715 117.999 118.700 0.024 0.000 2.205 122 N HA -0.185 4.555 4.740 0.001 0.000 0.186 122 N C 1.572 177.105 175.510 0.038 0.000 1.015 122 N CA 2.160 55.227 53.050 0.029 0.000 0.862 122 N CB -1.239 37.262 38.487 0.024 0.000 0.986 122 N HN 0.336 nan 8.380 nan 0.000 0.429 123 V N 0.526 120.461 119.914 0.035 0.000 2.307 123 V HA -0.155 3.966 4.120 0.001 0.000 0.245 123 V C 2.550 178.688 176.094 0.074 0.000 1.045 123 V CA 1.412 63.739 62.300 0.045 0.000 1.024 123 V CB -0.506 31.332 31.823 0.026 0.000 0.651 123 V HN 0.219 nan 8.190 nan 0.000 0.449 124 V N -0.112 119.835 119.914 0.055 0.000 2.490 124 V HA -0.265 3.855 4.120 0.001 0.000 0.250 124 V C 2.377 178.548 176.094 0.127 0.000 1.061 124 V CA 2.155 64.504 62.300 0.081 0.000 1.064 124 V CB -0.707 31.134 31.823 0.030 0.000 0.670 124 V HN 0.544 nan 8.190 nan 0.000 0.461 125 K N -0.271 120.178 120.400 0.080 0.000 2.097 125 K HA -0.237 4.083 4.320 0.001 0.000 0.205 125 K C 2.259 178.899 176.600 0.067 0.000 1.050 125 K CA 1.469 57.796 56.287 0.066 0.000 0.938 125 K CB 0.029 32.554 32.500 0.041 0.000 0.718 125 K HN 0.383 nan 8.250 nan 0.000 0.442 126 Q N -0.123 119.722 119.800 0.075 0.000 2.016 126 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 126 Q C 1.843 177.884 176.000 0.069 0.000 0.978 126 Q CA 1.840 57.678 55.803 0.059 0.000 0.833 126 Q CB -0.592 28.181 28.738 0.058 0.000 0.895 126 Q HN 0.438 nan 8.270 nan 0.000 0.427 127 Y N 0.281 120.583 120.300 0.004 0.000 2.139 127 Y HA -0.285 4.265 4.550 0.001 0.000 0.282 127 Y C 1.731 177.633 175.900 0.003 0.000 1.179 127 Y CA 2.149 60.252 58.100 0.005 0.000 1.161 127 Y CB -0.264 38.201 38.460 0.007 0.000 0.970 127 Y HN 0.200 nan 8.280 nan 0.000 0.511 128 I N 0.178 120.765 120.570 0.028 0.000 2.252 128 I HA -0.268 3.902 4.170 0.001 0.000 0.245 128 I C 2.514 178.565 176.117 -0.110 0.000 1.102 128 I CA 1.783 63.047 61.300 -0.061 0.000 1.385 128 I CB -0.492 37.547 38.000 0.064 0.000 1.064 128 I HN 0.324 nan 8.210 nan 0.000 0.414 129 E N 1.112 121.278 120.200 -0.058 0.000 2.160 129 E HA -0.224 4.127 4.350 0.001 0.000 0.195 129 E C 1.348 177.897 176.600 -0.085 0.000 0.991 129 E CA 1.022 57.391 56.400 -0.052 0.000 0.810 129 E CB 0.084 29.771 29.700 -0.022 0.000 0.742 129 E HN 0.439 nan 8.360 nan 0.000 0.466 130 N N 0.613 119.235 118.700 -0.130 0.000 2.515 130 N HA -0.070 4.671 4.740 0.001 0.000 0.191 130 N C 0.757 176.161 175.510 -0.176 0.000 1.182 130 N CA 0.389 53.356 53.050 -0.139 0.000 0.879 130 N CB 0.242 38.644 38.487 -0.142 0.000 0.984 130 N HN 0.215 nan 8.380 nan 0.000 0.453 131 Q N 0.356 120.040 119.800 -0.194 0.000 2.444 131 Q HA 0.100 4.441 4.340 0.001 0.000 0.206 131 Q C 0.545 176.488 176.000 -0.096 0.000 0.948 131 Q CA 0.283 55.984 55.803 -0.171 0.000 0.946 131 Q CB 0.225 28.855 28.738 -0.180 0.000 1.027 131 Q HN 0.564 nan 8.270 nan 0.000 0.513 132 Q N 0.000 119.754 119.800 -0.076 0.000 2.315 132 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 132 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 132 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 132 Q HN 0.000 nan 8.270 nan 0.000 0.481