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 1of5_1_B DATA FIRST_RESID 14 DATA SEQUENCE NQAQITATFT KKILAHLDDP DSNXLAQFVQ LFNPNXCRII FNATPFAQAT DATA SEQUENCE VFLQMWQNQV VQTQHALTGV DYHAIPGSGT LICNVNCKVR FDXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXWGP YFGISLQLII DDRIFRNDFN DATA SEQUENCE GVISGFNYNM VYKPE 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.494 175.510 -0.027 0.000 1.280 14 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 14 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 15 Q N 0.696 120.411 119.800 -0.141 0.000 2.152 15 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 15 Q C 1.910 177.965 176.000 0.092 0.000 0.985 15 Q CA 2.238 57.839 55.803 -0.337 0.000 0.863 15 Q CB -0.367 27.949 28.738 -0.702 0.000 0.904 15 Q HN 0.553 nan 8.270 nan 0.000 0.422 16 A N 1.178 124.113 122.820 0.191 0.000 1.862 16 A HA -0.375 3.945 4.320 0.000 0.000 0.217 16 A C 1.931 179.651 177.584 0.227 0.000 1.251 16 A CA 2.127 54.355 52.037 0.317 0.000 0.673 16 A CB -1.063 18.057 19.000 0.199 0.000 0.843 16 A HN 0.432 nan 8.150 nan 0.000 0.458 17 Q N -1.122 118.769 119.800 0.152 0.000 2.065 17 Q HA -0.248 4.092 4.340 0.000 0.000 0.213 17 Q C 2.105 178.196 176.000 0.151 0.000 1.012 17 Q CA 2.134 58.014 55.803 0.129 0.000 0.876 17 Q CB -0.478 28.318 28.738 0.097 0.000 0.954 17 Q HN 0.700 nan 8.270 nan 0.000 0.413 18 I N 0.401 121.084 120.570 0.189 0.000 2.121 18 I HA -0.378 3.792 4.170 0.000 0.000 0.243 18 I C 2.202 178.420 176.117 0.170 0.000 1.047 18 I CA 1.999 63.440 61.300 0.234 0.000 1.308 18 I CB -2.012 36.238 38.000 0.417 0.000 1.015 18 I HN 0.341 nan 8.210 nan 0.000 0.410 19 T N 1.454 116.088 114.554 0.133 0.000 2.564 19 T HA -0.100 4.250 4.350 0.000 0.000 0.259 19 T C 2.067 176.797 174.700 0.050 0.000 1.087 19 T CA 1.886 63.963 62.100 -0.039 0.000 1.184 19 T CB -0.683 68.017 68.868 -0.281 0.000 0.864 19 T HN 0.479 nan 8.240 nan 0.000 0.403 20 A N 1.115 123.977 122.820 0.071 0.000 2.023 20 A HA -0.248 4.072 4.320 0.000 0.000 0.223 20 A C 2.466 180.092 177.584 0.070 0.000 1.180 20 A CA 2.513 54.592 52.037 0.072 0.000 0.659 20 A CB -1.462 17.592 19.000 0.090 0.000 0.817 20 A HN 0.545 nan 8.150 nan 0.000 0.466 21 T N -1.513 113.106 114.554 0.108 0.000 2.732 21 T HA -0.040 4.310 4.350 0.000 0.000 0.261 21 T C 1.590 176.384 174.700 0.157 0.000 1.040 21 T CA 1.310 63.486 62.100 0.126 0.000 1.145 21 T CB -0.360 68.602 68.868 0.157 0.000 0.866 21 T HN 0.485 nan 8.240 nan 0.000 0.427 22 F N 2.349 122.302 119.950 0.005 0.000 2.161 22 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 22 F C 2.387 178.149 175.800 -0.063 0.000 1.089 22 F CA 1.292 59.262 58.000 -0.049 0.000 1.282 22 F CB -1.098 37.754 39.000 -0.247 0.000 1.010 22 F HN 0.084 nan 8.300 nan 0.000 0.485 23 T N 0.782 115.280 114.554 -0.093 0.000 2.665 23 T HA -0.267 4.083 4.350 0.000 0.000 0.268 23 T C 1.986 176.587 174.700 -0.164 0.000 1.035 23 T CA 2.148 64.144 62.100 -0.172 0.000 1.151 23 T CB -0.287 68.542 68.868 -0.066 0.000 0.862 23 T HN 0.290 nan 8.240 nan 0.000 0.438 24 K N 0.543 120.899 120.400 -0.073 0.000 2.057 24 K HA -0.084 4.236 4.320 0.000 0.000 0.207 24 K C 2.452 179.013 176.600 -0.065 0.000 1.049 24 K CA 1.014 57.272 56.287 -0.049 0.000 0.931 24 K CB -0.112 32.389 32.500 0.001 0.000 0.714 24 K HN 0.070 nan 8.250 nan 0.000 0.440 25 K N 1.301 121.674 120.400 -0.045 0.000 2.059 25 K HA -0.133 4.187 4.320 0.000 0.000 0.212 25 K C 1.944 178.520 176.600 -0.040 0.000 1.050 25 K CA 1.393 57.686 56.287 0.009 0.000 0.927 25 K CB -0.617 31.957 32.500 0.123 0.000 0.714 25 K HN 0.172 nan 8.250 nan 0.000 0.447 26 I N 0.361 120.770 120.570 -0.269 0.000 2.127 26 I HA -0.305 3.865 4.170 0.000 0.000 0.241 26 I C 2.135 178.135 176.117 -0.196 0.000 1.075 26 I CA 1.254 62.389 61.300 -0.275 0.000 1.334 26 I CB -0.308 37.490 38.000 -0.335 0.000 1.040 26 I HN 0.069 nan 8.210 nan 0.000 0.405 27 L N 0.458 121.580 121.223 -0.168 0.000 2.127 27 L HA -0.227 4.113 4.340 0.000 0.000 0.211 27 L C 2.855 179.653 176.870 -0.119 0.000 1.089 27 L CA 1.216 55.952 54.840 -0.173 0.000 0.757 27 L CB -0.758 41.233 42.059 -0.113 0.000 0.899 27 L HN 0.276 nan 8.230 nan 0.000 0.434 28 A N -0.312 122.444 122.820 -0.107 0.000 1.883 28 A HA -0.272 4.048 4.320 0.000 0.000 0.217 28 A C 1.959 179.405 177.584 -0.230 0.000 1.186 28 A CA 1.951 53.911 52.037 -0.127 0.000 0.624 28 A CB -0.807 18.113 19.000 -0.134 0.000 0.822 28 A HN 0.424 nan 8.150 nan 0.000 0.444 29 H N -0.144 118.656 119.070 -0.451 0.000 2.321 29 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 29 H C 1.866 176.881 175.328 -0.520 0.000 1.087 29 H CA 1.803 57.421 56.048 -0.717 0.000 1.319 29 H CB -0.348 28.347 29.762 -1.779 0.000 1.379 29 H HN 0.385 nan 8.280 nan 0.000 0.501 30 L N 0.304 121.317 121.223 -0.349 0.000 2.261 30 L HA -0.192 4.148 4.340 0.000 0.000 0.216 30 L C 1.323 178.341 176.870 0.247 0.000 1.114 30 L CA 1.053 55.767 54.840 -0.211 0.000 0.777 30 L CB -0.173 41.660 42.059 -0.378 0.000 0.910 30 L HN 0.379 nan 8.230 nan 0.000 0.440 31 D N -1.194 119.287 120.400 0.135 0.000 2.327 31 D HA -0.053 4.587 4.640 0.000 0.000 0.205 31 D C 0.681 177.053 176.300 0.120 0.000 0.989 31 D CA 0.460 54.568 54.000 0.180 0.000 0.873 31 D CB 0.123 40.995 40.800 0.120 0.000 0.955 31 D HN 0.190 nan 8.370 nan 0.000 0.515 32 D N 1.216 121.630 120.400 0.024 0.000 2.338 32 D HA 0.048 4.688 4.640 0.000 0.000 0.255 32 D C -1.620 174.714 176.300 0.056 0.000 1.237 32 D CA -1.570 52.428 54.000 -0.003 0.000 0.883 32 D CB 2.021 42.748 40.800 -0.122 0.000 1.087 32 D HN -0.059 nan 8.370 nan 0.000 0.485 33 P HA -0.021 nan 4.420 nan 0.000 0.222 33 P C -0.113 177.212 177.300 0.042 0.000 1.153 33 P CA 0.142 63.282 63.100 0.066 0.000 0.798 33 P CB 0.152 31.883 31.700 0.051 0.000 0.796 34 D N 0.430 120.844 120.400 0.024 0.000 2.455 34 D HA -0.056 4.585 4.640 0.000 0.000 0.265 34 D C 0.771 177.087 176.300 0.026 0.000 1.284 34 D CA 0.354 54.363 54.000 0.015 0.000 0.944 34 D CB 0.174 40.975 40.800 0.001 0.000 1.121 34 D HN 0.013 nan 8.370 nan 0.000 0.525 35 S N 2.846 118.561 115.700 0.024 0.000 2.795 35 S HA -0.112 4.358 4.470 0.000 0.000 0.236 35 S C 0.793 175.411 174.600 0.030 0.000 0.973 35 S CA -0.410 57.808 58.200 0.029 0.000 0.982 35 S CB -0.394 62.816 63.200 0.016 0.000 0.786 35 S HN 0.543 nan 8.310 nan 0.000 0.538 39 A N 0.562 123.444 122.820 0.104 0.000 1.898 39 A HA -0.154 4.166 4.320 0.000 0.000 0.216 39 A C 1.821 179.467 177.584 0.102 0.000 1.181 39 A CA 1.841 53.920 52.037 0.070 0.000 0.620 39 A CB -0.628 18.401 19.000 0.049 0.000 0.819 39 A HN 0.694 nan 8.150 nan 0.000 0.442 40 Q N -1.281 118.607 119.800 0.148 0.000 2.369 40 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 40 Q C 1.774 177.912 176.000 0.231 0.000 0.963 40 Q CA 1.124 57.028 55.803 0.170 0.000 0.894 40 Q CB -0.742 28.102 28.738 0.176 0.000 0.965 40 Q HN 0.530 nan 8.270 nan 0.000 0.475 41 F N 2.675 122.651 119.950 0.043 0.000 2.113 41 F HA -0.088 4.439 4.527 -0.001 0.000 0.297 41 F C 2.002 177.804 175.800 0.003 0.000 1.103 41 F CA 0.744 58.683 58.000 -0.102 0.000 1.248 41 F CB -0.517 38.457 39.000 -0.042 0.000 0.999 41 F HN -0.059 nan 8.300 nan 0.000 0.475 42 V N 0.501 120.401 119.914 -0.023 0.000 2.867 42 V HA -0.274 3.846 4.120 0.000 0.000 0.260 42 V C 2.229 178.354 176.094 0.051 0.000 1.099 42 V CA 1.779 63.984 62.300 -0.159 0.000 1.122 42 V CB -1.275 30.441 31.823 -0.179 0.000 0.708 42 V HN 0.435 nan 8.190 nan 0.000 0.490 43 Q N -0.220 119.638 119.800 0.097 0.000 2.488 43 Q HA 0.000 4.340 4.340 0.000 0.000 0.211 43 Q C 1.898 177.971 176.000 0.123 0.000 0.967 43 Q CA 0.704 56.569 55.803 0.103 0.000 0.926 43 Q CB -0.039 28.759 28.738 0.099 0.000 0.992 43 Q HN 0.656 nan 8.270 nan 0.000 0.506 44 L N -0.118 121.200 121.223 0.160 0.000 2.492 44 L HA 0.097 4.437 4.340 0.000 0.000 0.223 44 L C -0.190 176.596 176.870 -0.139 0.000 1.132 44 L CA -0.067 54.798 54.840 0.042 0.000 0.850 44 L CB 0.156 42.215 42.059 0.001 0.000 0.966 44 L HN 0.085 nan 8.230 nan 0.000 0.454 45 F N 0.637 120.518 119.950 -0.115 0.000 2.443 45 F HA 0.273 4.799 4.527 -0.001 0.000 0.335 45 F C 0.768 176.521 175.800 -0.078 0.000 1.104 45 F CA -1.669 56.258 58.000 -0.121 0.000 1.013 45 F CB 0.533 39.412 39.000 -0.202 0.000 1.136 45 F HN -0.024 nan 8.300 nan 0.000 0.470 46 N N 2.549 121.305 118.700 0.093 0.000 2.364 46 N HA 0.280 5.020 4.740 0.000 0.000 0.264 46 N C -2.609 172.934 175.510 0.056 0.000 1.263 46 N CA -1.856 51.225 53.050 0.052 0.000 0.959 46 N CB -0.126 38.373 38.487 0.019 0.000 1.204 46 N HN 0.209 nan 8.380 nan 0.000 0.550 47 P HA 0.286 nan 4.420 nan 0.000 0.246 47 P C -0.965 176.347 177.300 0.021 0.000 1.686 47 P CA 0.302 63.415 63.100 0.021 0.000 0.867 47 P CB -0.486 31.223 31.700 0.014 0.000 1.733 51 R N 0.907 121.461 120.500 0.090 0.000 2.659 51 R HA 0.743 5.083 4.340 0.000 0.000 0.290 51 R C -1.917 174.459 176.300 0.126 0.000 1.253 51 R CA -0.038 56.116 56.100 0.089 0.000 1.010 51 R CB 1.000 31.342 30.300 0.070 0.000 1.236 51 R HN 0.584 nan 8.270 nan 0.000 0.413 52 I N 4.607 125.255 120.570 0.131 0.000 2.569 52 I HA 0.503 4.673 4.170 0.000 0.000 0.290 52 I C -0.680 175.555 176.117 0.197 0.000 1.088 52 I CA -0.680 60.711 61.300 0.152 0.000 1.047 52 I CB 2.271 40.255 38.000 -0.027 0.000 1.237 52 I HN 0.415 nan 8.210 nan 0.000 0.421 53 I N 5.497 126.195 120.570 0.213 0.000 2.545 53 I HA 0.413 4.584 4.170 0.000 0.000 0.292 53 I C -1.477 174.840 176.117 0.333 0.000 1.040 53 I CA -0.718 60.734 61.300 0.253 0.000 1.068 53 I CB 2.596 40.687 38.000 0.153 0.000 1.251 53 I HN 0.392 nan 8.210 nan 0.000 0.424 54 F N 6.835 126.940 119.950 0.258 0.000 2.577 54 F HA 0.424 4.953 4.527 0.003 0.000 0.344 54 F C 0.362 176.363 175.800 0.335 0.000 1.145 54 F CA -0.601 57.581 58.000 0.303 0.000 0.996 54 F CB 0.484 39.663 39.000 0.298 0.000 1.248 54 F HN 0.533 nan 8.300 nan 0.000 0.447 55 N N 4.168 122.699 118.700 -0.282 0.000 2.741 55 N HA -0.244 4.496 4.740 0.000 0.000 0.250 55 N C 0.496 175.971 175.510 -0.058 0.000 1.115 55 N CA 1.449 54.332 53.050 -0.277 0.000 0.724 55 N CB -1.252 36.892 38.487 -0.571 0.000 1.090 55 N HN 1.468 nan 8.380 nan 0.000 0.558 56 A N -4.010 118.823 122.820 0.023 0.000 3.562 56 A HA -0.173 4.147 4.320 0.000 0.000 0.232 56 A C 0.435 178.075 177.584 0.094 0.000 1.178 56 A CA 1.194 53.263 52.037 0.053 0.000 1.500 56 A CB -1.762 17.256 19.000 0.029 0.000 1.009 56 A HN 0.371 nan 8.150 nan 0.000 0.862 57 T N 2.849 117.511 114.554 0.180 0.000 2.743 57 T HA 0.574 4.924 4.350 0.000 0.000 0.292 57 T C -2.669 172.176 174.700 0.241 0.000 0.972 57 T CA -0.966 61.251 62.100 0.195 0.000 0.967 57 T CB 1.636 70.692 68.868 0.314 0.000 0.926 57 T HN 0.278 nan 8.240 nan 0.000 0.459 58 P HA 0.521 nan 4.420 nan 0.000 0.274 58 P C -0.997 176.229 177.300 -0.125 0.000 1.237 58 P CA -0.516 62.625 63.100 0.068 0.000 0.793 58 P CB 0.452 32.155 31.700 0.005 0.000 0.977 59 F N -0.642 119.329 119.950 0.035 0.000 2.630 59 F HA 0.435 4.961 4.527 -0.001 0.000 0.325 59 F C 0.753 176.547 175.800 -0.010 0.000 1.184 59 F CA -0.612 57.401 58.000 0.021 0.000 1.011 59 F CB 1.203 40.215 39.000 0.020 0.000 1.268 59 F HN 0.245 nan 8.300 nan 0.000 0.480 60 A N 2.173 125.071 122.820 0.130 0.000 2.021 60 A HA 0.128 4.448 4.320 0.000 0.000 0.216 60 A C 0.513 178.130 177.584 0.055 0.000 1.163 60 A CA 0.758 52.839 52.037 0.073 0.000 0.676 60 A CB -0.017 19.006 19.000 0.038 0.000 0.818 60 A HN 0.693 nan 8.150 nan 0.000 0.453 61 Q N -1.147 118.692 119.800 0.066 0.000 2.331 61 Q HA 0.589 4.929 4.340 0.000 0.000 0.267 61 Q C 0.603 176.555 176.000 -0.080 0.000 1.006 61 Q CA -0.032 55.767 55.803 -0.006 0.000 0.818 61 Q CB 1.834 30.572 28.738 0.000 0.000 1.276 61 Q HN 0.267 nan 8.270 nan 0.000 0.450 62 A N 2.417 125.077 122.820 -0.267 0.000 2.024 62 A HA -0.169 4.151 4.320 0.000 0.000 0.220 62 A C 1.769 179.071 177.584 -0.471 0.000 1.164 62 A CA 2.033 53.690 52.037 -0.633 0.000 0.643 62 A CB -0.392 17.851 19.000 -1.261 0.000 0.806 62 A HN 0.784 nan 8.150 nan 0.000 0.451 63 T N -0.086 114.297 114.554 -0.284 0.000 2.569 63 T HA -0.158 4.192 4.350 0.000 0.000 0.263 63 T C 1.906 176.518 174.700 -0.147 0.000 1.074 63 T CA 1.818 63.796 62.100 -0.204 0.000 1.176 63 T CB -0.750 68.051 68.868 -0.112 0.000 0.863 63 T HN 0.170 nan 8.240 nan 0.000 0.410 64 V N 1.676 121.572 119.914 -0.031 0.000 2.250 64 V HA -0.215 3.905 4.120 0.000 0.000 0.250 64 V C 2.054 178.181 176.094 0.055 0.000 1.060 64 V CA 2.170 64.517 62.300 0.080 0.000 1.030 64 V CB -0.936 31.021 31.823 0.224 0.000 0.643 64 V HN 0.423 nan 8.190 nan 0.000 0.445 65 F N 0.668 120.481 119.950 -0.228 0.000 2.025 65 F HA -0.219 4.309 4.527 0.001 0.000 0.297 65 F C 2.154 177.630 175.800 -0.540 0.000 1.132 65 F CA 1.892 59.424 58.000 -0.779 0.000 1.191 65 F CB -0.734 37.650 39.000 -1.026 0.000 0.963 65 F HN 0.017 nan 8.300 nan 0.000 0.481 66 L N -0.034 120.645 121.223 -0.906 0.000 2.129 66 L HA -0.259 4.081 4.340 0.000 0.000 0.212 66 L C 2.540 179.157 176.870 -0.423 0.000 1.087 66 L CA 1.677 56.016 54.840 -0.834 0.000 0.757 66 L CB -0.881 40.804 42.059 -0.623 0.000 0.896 66 L HN 0.341 nan 8.230 nan 0.000 0.434 67 Q N 0.118 119.745 119.800 -0.289 0.000 2.020 67 Q HA -0.263 4.078 4.340 0.000 0.000 0.202 67 Q C 2.214 178.130 176.000 -0.139 0.000 0.982 67 Q CA 1.917 57.632 55.803 -0.147 0.000 0.838 67 Q CB -0.368 28.323 28.738 -0.079 0.000 0.899 67 Q HN 0.292 nan 8.270 nan 0.000 0.423 68 M N -0.764 118.745 119.600 -0.151 0.000 2.106 68 M HA -0.209 4.271 4.480 0.000 0.000 0.259 68 M C 1.852 178.037 176.300 -0.192 0.000 1.068 68 M CA 1.787 57.028 55.300 -0.098 0.000 1.100 68 M CB -1.086 31.525 32.600 0.018 0.000 1.351 68 M HN 0.584 nan 8.290 nan 0.000 0.404 69 W N 1.179 122.124 121.300 -0.591 0.000 2.352 69 W HA -0.316 4.343 4.660 -0.001 0.000 0.322 69 W C 2.180 178.522 176.519 -0.296 0.000 1.208 69 W CA 2.245 59.249 57.345 -0.567 0.000 1.286 69 W CB -1.006 27.918 29.460 -0.893 0.000 1.167 69 W HN 0.440 nan 8.180 nan 0.000 0.469 70 Q N 0.794 120.601 119.800 0.012 0.000 2.181 70 Q HA -0.255 4.085 4.340 0.000 0.000 0.205 70 Q C 1.925 177.873 176.000 -0.086 0.000 0.980 70 Q CA 2.426 58.230 55.803 0.002 0.000 0.862 70 Q CB -0.928 27.832 28.738 0.037 0.000 0.905 70 Q HN 0.476 nan 8.270 nan 0.000 0.429 71 N N -2.278 116.362 118.700 -0.099 0.000 2.368 71 N HA -0.073 4.667 4.740 0.000 0.000 0.176 71 N C 1.239 176.691 175.510 -0.098 0.000 1.021 71 N CA 0.571 53.572 53.050 -0.081 0.000 0.888 71 N CB 0.250 38.705 38.487 -0.055 0.000 0.995 71 N HN 0.194 nan 8.380 nan 0.000 0.437 72 Q N -0.112 119.600 119.800 -0.146 0.000 2.532 72 Q HA 0.178 4.518 4.340 0.000 0.000 0.247 72 Q C 0.604 176.480 176.000 -0.207 0.000 0.872 72 Q CA 0.092 55.817 55.803 -0.129 0.000 0.963 72 Q CB 0.396 29.096 28.738 -0.062 0.000 1.159 72 Q HN 0.055 nan 8.270 nan 0.000 0.598 73 V N 1.481 121.151 119.914 -0.406 0.000 3.287 73 V HA 0.019 4.139 4.120 0.000 0.000 0.306 73 V C 1.013 176.877 176.094 -0.383 0.000 1.103 73 V CA 0.030 61.998 62.300 -0.554 0.000 1.159 73 V CB 0.673 31.642 31.823 -1.425 0.000 1.036 73 V HN -0.010 nan 8.190 nan 0.000 0.487 74 V N 1.002 120.789 119.914 -0.211 0.000 3.503 74 V HA 0.284 4.404 4.120 0.000 0.000 0.294 74 V C 0.257 176.337 176.094 -0.024 0.000 1.102 74 V CA -0.659 61.615 62.300 -0.044 0.000 0.979 74 V CB 1.858 33.758 31.823 0.128 0.000 1.240 74 V HN 0.997 nan 8.190 nan 0.000 0.444 75 Q N 1.376 121.225 119.800 0.082 0.000 2.311 75 Q HA 0.353 4.693 4.340 0.000 0.000 0.272 75 Q C -0.235 175.910 176.000 0.242 0.000 1.012 75 Q CA 0.163 56.067 55.803 0.168 0.000 0.891 75 Q CB 0.840 29.668 28.738 0.149 0.000 1.201 75 Q HN 0.890 nan 8.270 nan 0.000 0.391 76 T N -0.385 114.267 114.554 0.163 0.000 2.930 76 T HA 0.495 4.845 4.350 0.000 0.000 0.290 76 T C -0.833 173.693 174.700 -0.289 0.000 1.052 76 T CA -0.975 61.024 62.100 -0.169 0.000 1.017 76 T CB 1.955 70.758 68.868 -0.109 0.000 1.137 76 T HN 0.593 nan 8.240 nan 0.000 0.511 77 Q N 1.036 120.430 119.800 -0.677 0.000 2.444 77 Q HA 0.313 4.653 4.340 0.000 0.000 0.251 77 Q C -1.733 173.961 176.000 -0.510 0.000 0.939 77 Q CA -0.528 54.891 55.803 -0.641 0.000 0.740 77 Q CB 0.787 28.790 28.738 -1.225 0.000 1.308 77 Q HN 0.891 nan 8.270 nan 0.000 0.461 78 H N 0.914 119.885 119.070 -0.166 0.000 2.472 78 H HA 0.760 5.316 4.556 -0.001 0.000 0.335 78 H C -0.734 174.520 175.328 -0.123 0.000 1.136 78 H CA -0.069 55.911 56.048 -0.113 0.000 1.264 78 H CB 2.026 31.769 29.762 -0.032 0.000 1.486 78 H HN 0.598 nan 8.280 nan 0.000 0.517 79 A N 3.143 125.944 122.820 -0.031 0.000 2.411 79 A HA 0.350 4.670 4.320 0.000 0.000 0.285 79 A C -1.058 176.486 177.584 -0.066 0.000 1.129 79 A CA -0.682 51.309 52.037 -0.077 0.000 0.736 79 A CB 0.556 19.454 19.000 -0.170 0.000 1.186 79 A HN 0.541 nan 8.150 nan 0.000 0.445 80 L N 2.600 123.803 121.223 -0.034 0.000 2.543 80 L HA 0.330 4.670 4.340 0.000 0.000 0.285 80 L C 1.402 178.250 176.870 -0.037 0.000 1.236 80 L CA 2.354 57.176 54.840 -0.030 0.000 0.871 80 L CB 0.816 42.866 42.059 -0.014 0.000 1.121 80 L HN 0.976 nan 8.230 nan 0.000 0.501 81 T N 0.062 114.598 114.554 -0.031 0.000 3.684 81 T HA 0.566 4.916 4.350 0.000 0.000 0.317 81 T C -0.057 174.638 174.700 -0.009 0.000 0.922 81 T CA 0.064 62.150 62.100 -0.023 0.000 0.999 81 T CB -0.608 68.242 68.868 -0.032 0.000 1.204 81 T HN 1.120 nan 8.240 nan 0.000 0.534 82 G N 0.400 109.196 108.800 -0.007 0.000 2.146 82 G HA2 0.450 4.410 3.960 0.000 0.000 0.261 82 G HA3 0.450 4.410 3.960 0.000 0.000 0.261 82 G C -1.609 173.291 174.900 0.000 0.000 1.745 82 G CA -0.323 44.776 45.100 -0.001 0.000 0.905 82 G HN 0.834 nan 8.290 nan 0.000 0.746 83 V N 2.773 122.699 119.914 0.020 0.000 2.555 83 V HA 0.451 4.571 4.120 0.000 0.000 0.283 83 V C -0.999 175.142 176.094 0.078 0.000 1.020 83 V CA -0.951 61.374 62.300 0.041 0.000 0.883 83 V CB 1.466 33.324 31.823 0.058 0.000 1.030 83 V HN 0.751 nan 8.190 nan 0.000 0.448 84 D N 2.695 123.123 120.400 0.047 0.000 2.384 84 D HA 0.792 5.432 4.640 0.000 0.000 0.250 84 D C -1.023 175.340 176.300 0.103 0.000 1.029 84 D CA 0.097 54.109 54.000 0.022 0.000 0.990 84 D CB 2.776 43.529 40.800 -0.078 0.000 1.175 84 D HN 0.611 nan 8.370 nan 0.000 0.532 85 Y N -2.006 118.241 120.300 -0.090 0.000 2.638 85 Y HA 0.428 4.978 4.550 -0.000 0.000 0.334 85 Y C -1.979 173.955 175.900 0.057 0.000 1.182 85 Y CA -0.843 57.217 58.100 -0.067 0.000 1.102 85 Y CB 0.573 39.049 38.460 0.028 0.000 1.343 85 Y HN 0.404 nan 8.280 nan 0.000 0.463 86 H N 1.656 120.832 119.070 0.178 0.000 2.679 86 H HA 0.848 5.404 4.556 -0.000 0.000 0.360 86 H C -1.138 174.329 175.328 0.232 0.000 1.105 86 H CA -1.045 55.053 56.048 0.084 0.000 1.196 86 H CB 2.217 31.997 29.762 0.031 0.000 1.636 86 H HN 0.986 nan 8.280 nan 0.000 0.531 87 A N 4.311 127.334 122.820 0.339 0.000 2.249 87 A HA 0.376 4.696 4.320 0.000 0.000 0.314 87 A C -0.149 177.529 177.584 0.158 0.000 1.290 87 A CA -0.566 51.636 52.037 0.275 0.000 0.893 87 A CB -0.122 19.065 19.000 0.311 0.000 1.165 87 A HN 0.630 nan 8.150 nan 0.000 0.530 88 I N 4.200 124.846 120.570 0.126 0.000 2.337 88 I HA 0.177 4.347 4.170 0.000 0.000 0.291 88 I C -2.107 174.044 176.117 0.057 0.000 1.046 88 I CA -1.886 59.461 61.300 0.079 0.000 1.324 88 I CB 1.408 39.451 38.000 0.071 0.000 1.409 88 I HN 0.401 nan 8.210 nan 0.000 0.494 89 P HA -0.023 nan 4.420 nan 0.000 0.257 89 P C 0.885 178.200 177.300 0.024 0.000 1.189 89 P CA 0.999 64.116 63.100 0.029 0.000 0.780 89 P CB 0.408 32.117 31.700 0.016 0.000 0.772 90 G N 3.276 112.091 108.800 0.024 0.000 2.358 90 G HA2 -0.343 3.617 3.960 0.000 0.000 0.224 90 G HA3 -0.343 3.617 3.960 0.000 0.000 0.224 90 G C 1.599 176.510 174.900 0.019 0.000 1.073 90 G CA 0.557 45.668 45.100 0.019 0.000 0.635 90 G HN 0.539 nan 8.290 nan 0.000 0.509 91 S N 0.785 116.499 115.700 0.023 0.000 2.374 91 S HA 0.245 4.715 4.470 0.000 0.000 0.227 91 S C 2.605 177.215 174.600 0.017 0.000 1.037 91 S CA 2.366 60.578 58.200 0.020 0.000 1.024 91 S CB -0.665 62.552 63.200 0.027 0.000 0.861 91 S HN 2.646 nan 8.310 nan 0.000 0.456 92 G N 0.535 109.349 108.800 0.023 0.000 2.132 92 G HA2 -0.116 3.844 3.960 0.000 0.000 0.228 92 G HA3 -0.116 3.844 3.960 0.000 0.000 0.228 92 G C 0.223 175.126 174.900 0.005 0.000 1.000 92 G CA 0.703 45.813 45.100 0.018 0.000 0.693 92 G HN 1.593 nan 8.290 nan 0.000 0.515 93 T N -2.782 111.781 114.554 0.014 0.000 2.671 93 T HA 0.849 5.200 4.350 0.000 0.000 0.300 93 T C -0.532 174.185 174.700 0.028 0.000 1.238 93 T CA -0.291 61.803 62.100 -0.010 0.000 1.020 93 T CB 2.362 71.216 68.868 -0.023 0.000 1.503 93 T HN 1.697 nan 8.240 nan 0.000 0.497 94 L N -1.442 119.782 121.223 0.002 0.000 2.341 94 L HA 0.944 5.284 4.340 0.000 0.000 0.254 94 L C -1.380 175.515 176.870 0.042 0.000 1.040 94 L CA -1.284 53.599 54.840 0.072 0.000 0.837 94 L CB 2.115 44.224 42.059 0.083 0.000 1.425 94 L HN 0.963 nan 8.230 nan 0.000 0.414 95 I N 0.644 121.275 120.570 0.101 0.000 2.533 95 I HA 0.611 4.781 4.170 0.000 0.000 0.290 95 I C -1.263 174.893 176.117 0.065 0.000 1.056 95 I CA -0.409 60.920 61.300 0.049 0.000 1.057 95 I CB 1.551 39.573 38.000 0.037 0.000 1.240 95 I HN 0.856 nan 8.210 nan 0.000 0.423 96 C N 5.055 124.365 119.300 0.016 0.000 2.355 96 C HA 0.475 4.935 4.460 0.000 0.000 0.332 96 C C 0.109 175.080 174.990 -0.032 0.000 1.255 96 C CA -0.602 58.431 59.018 0.024 0.000 1.792 96 C CB 0.743 28.479 27.740 -0.007 0.000 2.300 96 C HN 0.724 nan 8.230 nan 0.000 0.515 97 N N 1.632 120.311 118.700 -0.035 0.000 2.707 97 N HA 0.481 5.221 4.740 0.000 0.000 0.235 97 N C -0.785 174.693 175.510 -0.053 0.000 1.028 97 N CA -0.018 52.995 53.050 -0.063 0.000 0.906 97 N CB 0.650 39.089 38.487 -0.081 0.000 1.131 97 N HN 0.481 nan 8.380 nan 0.000 0.509 98 V N 2.700 122.570 119.914 -0.074 0.000 2.837 98 V HA 0.520 4.640 4.120 0.000 0.000 0.310 98 V C -0.060 175.982 176.094 -0.086 0.000 1.059 98 V CA -0.751 61.505 62.300 -0.074 0.000 1.004 98 V CB 1.611 33.378 31.823 -0.093 0.000 1.045 98 V HN 0.612 nan 8.190 nan 0.000 0.465 99 N N 1.332 119.992 118.700 -0.067 0.000 2.310 99 N HA 0.618 5.358 4.740 0.000 0.000 0.292 99 N C -1.423 174.051 175.510 -0.060 0.000 1.049 99 N CA -0.258 52.754 53.050 -0.063 0.000 0.849 99 N CB 2.104 40.574 38.487 -0.028 0.000 1.532 99 N HN 0.606 nan 8.380 nan 0.000 0.479 100 C N 0.581 119.835 119.300 -0.076 0.000 3.285 100 C HA 0.570 5.030 4.460 0.000 0.000 0.320 100 C C -0.455 174.469 174.990 -0.110 0.000 1.411 100 C CA -0.806 58.173 59.018 -0.065 0.000 1.429 100 C CB 2.483 30.236 27.740 0.021 0.000 1.812 100 C HN 0.611 nan 8.230 nan 0.000 0.454 101 K N 0.419 120.719 120.400 -0.167 0.000 2.395 101 K HA 0.924 5.244 4.320 0.000 0.000 0.247 101 K C -1.641 174.830 176.600 -0.215 0.000 0.973 101 K CA -0.513 55.627 56.287 -0.246 0.000 0.828 101 K CB 2.271 34.439 32.500 -0.555 0.000 1.272 101 K HN 0.508 nan 8.250 nan 0.000 0.439 102 V N 0.470 120.365 119.914 -0.032 0.000 3.087 102 V HA 0.538 4.659 4.120 0.000 0.000 0.306 102 V C -0.972 175.194 176.094 0.120 0.000 1.187 102 V CA -1.245 60.957 62.300 -0.163 0.000 0.999 102 V CB 2.083 33.651 31.823 -0.424 0.000 1.049 102 V HN 0.738 nan 8.190 nan 0.000 0.431 103 R N 1.162 121.529 120.500 -0.221 0.000 2.854 103 R HA 0.730 5.070 4.340 0.000 0.000 0.271 103 R C -0.860 175.266 176.300 -0.289 0.000 0.996 103 R CA -0.579 55.513 56.100 -0.013 0.000 0.961 103 R CB 1.802 32.012 30.300 -0.150 0.000 1.182 103 R HN 0.650 nan 8.270 nan 0.000 0.479 104 F N -1.006 119.120 119.950 0.293 0.000 2.747 104 F HA 0.333 4.860 4.527 -0.001 0.000 0.305 104 F C 0.209 176.250 175.800 0.402 0.000 1.065 104 F CA 0.009 58.193 58.000 0.308 0.000 1.230 104 F CB 0.874 39.908 39.000 0.057 0.000 1.027 104 F HN 0.341 nan 8.300 nan 0.000 0.607 142 G N 1.668 110.707 108.800 0.398 0.000 2.606 142 G HA2 0.764 4.724 3.960 0.000 0.000 0.262 142 G HA3 0.764 4.724 3.960 0.000 0.000 0.262 142 G C -2.515 172.506 174.900 0.201 0.000 1.394 142 G CA -1.132 44.131 45.100 0.272 0.000 1.044 142 G HN 0.088 nan 8.290 nan 0.000 0.553 143 P HA 0.088 nan 4.420 nan 0.000 0.273 143 P C -0.984 176.442 177.300 0.209 0.000 1.258 143 P CA 0.180 63.322 63.100 0.071 0.000 0.802 143 P CB 0.296 31.989 31.700 -0.012 0.000 1.040 144 Y N -0.840 119.524 120.300 0.107 0.000 2.342 144 Y HA 0.423 4.973 4.550 -0.000 0.000 0.334 144 Y C 0.127 176.096 175.900 0.116 0.000 1.067 144 Y CA -0.766 57.440 58.100 0.178 0.000 1.128 144 Y CB 0.808 39.336 38.460 0.114 0.000 1.200 144 Y HN 0.173 nan 8.280 nan 0.000 0.464 145 F N 0.481 120.571 119.950 0.235 0.000 2.556 145 F HA 0.591 5.118 4.527 -0.000 0.000 0.327 145 F C 0.582 176.141 175.800 -0.401 0.000 1.059 145 F CA -1.265 56.742 58.000 0.012 0.000 0.953 145 F CB 1.562 40.652 39.000 0.151 0.000 1.227 145 F HN 0.417 nan 8.300 nan 0.000 0.478 146 G N 1.878 110.084 108.800 -0.990 0.000 2.322 146 G HA2 0.598 4.558 3.960 0.000 0.000 0.309 146 G HA3 0.598 4.558 3.960 0.000 0.000 0.309 146 G C -1.388 173.201 174.900 -0.518 0.000 1.121 146 G CA -0.244 44.048 45.100 -1.347 0.000 0.886 146 G HN 0.345 nan 8.290 nan 0.000 0.447 147 I N 0.924 121.308 120.570 -0.309 0.000 2.465 147 I HA 0.438 4.608 4.170 0.000 0.000 0.291 147 I C 0.165 176.124 176.117 -0.263 0.000 1.014 147 I CA -0.551 60.577 61.300 -0.287 0.000 1.093 147 I CB 2.274 40.088 38.000 -0.310 0.000 1.267 147 I HN 0.380 nan 8.210 nan 0.000 0.431 148 S N 6.218 121.753 115.700 -0.274 0.000 2.454 148 S HA 0.835 5.305 4.470 0.000 0.000 0.306 148 S C -1.259 173.173 174.600 -0.280 0.000 1.100 148 S CA -0.453 57.625 58.200 -0.203 0.000 1.087 148 S CB 0.680 63.805 63.200 -0.124 0.000 1.019 148 S HN 0.482 nan 8.310 nan 0.000 0.480 149 L N 4.621 125.702 121.223 -0.237 0.000 2.476 149 L HA 0.630 4.970 4.340 0.000 0.000 0.269 149 L C -1.439 175.312 176.870 -0.198 0.000 0.965 149 L CA -0.167 54.513 54.840 -0.267 0.000 0.845 149 L CB 1.963 43.837 42.059 -0.308 0.000 1.259 149 L HN 0.598 nan 8.230 nan 0.000 0.403 150 Q N 4.499 124.186 119.800 -0.188 0.000 2.266 150 Q HA 0.866 5.206 4.340 0.000 0.000 0.261 150 Q C -1.426 174.486 176.000 -0.146 0.000 0.985 150 Q CA -0.121 55.603 55.803 -0.131 0.000 0.873 150 Q CB 2.379 31.064 28.738 -0.089 0.000 1.306 150 Q HN 0.670 nan 8.270 nan 0.000 0.447 151 L N 1.962 123.128 121.223 -0.095 0.000 2.455 151 L HA 0.600 4.940 4.340 0.000 0.000 0.264 151 L C -0.958 175.888 176.870 -0.040 0.000 0.968 151 L CA -0.588 54.212 54.840 -0.067 0.000 0.827 151 L CB 1.877 43.890 42.059 -0.076 0.000 1.317 151 L HN 0.495 nan 8.230 nan 0.000 0.407 152 I N 3.831 124.385 120.570 -0.027 0.000 2.339 152 I HA 0.509 4.679 4.170 0.000 0.000 0.290 152 I C -0.592 175.488 176.117 -0.060 0.000 0.994 152 I CA -0.325 60.957 61.300 -0.029 0.000 1.191 152 I CB 1.485 39.479 38.000 -0.010 0.000 1.343 152 I HN 0.418 nan 8.210 nan 0.000 0.458 153 I N 4.490 125.006 120.570 -0.089 0.000 2.785 153 I HA 0.339 4.509 4.170 0.000 0.000 0.302 153 I C -0.900 175.107 176.117 -0.184 0.000 1.069 153 I CA -0.910 60.300 61.300 -0.149 0.000 1.045 153 I CB 2.161 40.052 38.000 -0.182 0.000 1.236 153 I HN 0.393 nan 8.210 nan 0.000 0.429 154 D N 3.030 123.300 120.400 -0.217 0.000 2.345 154 D HA 0.086 4.726 4.640 0.000 0.000 0.247 154 D C 0.629 176.776 176.300 -0.256 0.000 1.108 154 D CA -0.191 53.697 54.000 -0.188 0.000 0.894 154 D CB 1.005 41.711 40.800 -0.156 0.000 1.203 154 D HN 0.406 nan 8.370 nan 0.000 0.430 155 D N 1.594 121.905 120.400 -0.147 0.000 2.106 155 D HA -0.201 4.439 4.640 0.000 0.000 0.191 155 D C 1.809 178.041 176.300 -0.114 0.000 0.997 155 D CA 1.065 55.012 54.000 -0.089 0.000 0.834 155 D CB 0.087 40.915 40.800 0.046 0.000 0.956 155 D HN 0.423 nan 8.370 nan 0.000 0.448 156 R N 0.601 121.049 120.500 -0.087 0.000 2.246 156 R HA -0.249 4.091 4.340 0.000 0.000 0.266 156 R C 2.609 178.859 176.300 -0.084 0.000 1.163 156 R CA 1.888 57.952 56.100 -0.060 0.000 0.992 156 R CB -1.299 28.962 30.300 -0.065 0.000 0.895 156 R HN 0.409 nan 8.270 nan 0.000 0.465 157 I N -2.015 118.391 120.570 -0.273 0.000 2.208 157 I HA -0.216 3.954 4.170 0.000 0.000 0.245 157 I C 2.156 178.197 176.117 -0.127 0.000 1.097 157 I CA 1.576 62.638 61.300 -0.396 0.000 1.363 157 I CB -0.808 36.586 38.000 -1.009 0.000 1.051 157 I HN -0.019 nan 8.210 nan 0.000 0.413 158 F N 0.578 120.457 119.950 -0.120 0.000 2.250 158 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 158 F C 2.031 177.827 175.800 -0.007 0.000 1.077 158 F CA 0.552 58.518 58.000 -0.057 0.000 1.348 158 F CB -0.035 38.932 39.000 -0.055 0.000 1.040 158 F HN 0.071 nan 8.300 nan 0.000 0.509 159 R N 1.080 121.685 120.500 0.175 0.000 2.893 159 R HA 0.084 4.424 4.340 0.000 0.000 0.317 159 R C 0.400 176.756 176.300 0.093 0.000 1.239 159 R CA 0.020 56.185 56.100 0.109 0.000 1.128 159 R CB -1.368 28.976 30.300 0.074 0.000 1.377 159 R HN 0.042 nan 8.270 nan 0.000 0.583 160 N N 0.547 119.333 118.700 0.143 0.000 2.732 160 N HA -0.267 4.473 4.740 0.000 0.000 0.250 160 N C -1.147 174.464 175.510 0.168 0.000 1.097 160 N CA 1.337 54.474 53.050 0.145 0.000 0.812 160 N CB -0.622 37.868 38.487 0.003 0.000 1.148 160 N HN 0.495 nan 8.380 nan 0.000 0.572 161 D N -0.245 120.269 120.400 0.190 0.000 2.313 161 D HA 0.188 4.828 4.640 0.000 0.000 0.239 161 D C 0.528 176.997 176.300 0.281 0.000 1.142 161 D CA -0.246 53.852 54.000 0.163 0.000 0.847 161 D CB -0.047 40.781 40.800 0.047 0.000 1.082 161 D HN 0.031 nan 8.370 nan 0.000 0.480 162 F N 1.526 121.392 119.950 -0.140 0.000 2.678 162 F HA 0.204 4.731 4.527 0.001 0.000 0.305 162 F C 0.830 176.584 175.800 -0.076 0.000 1.090 162 F CA -0.611 57.291 58.000 -0.163 0.000 1.272 162 F CB -0.178 38.768 39.000 -0.091 0.000 1.060 162 F HN 0.231 nan 8.300 nan 0.000 0.576 163 N N 1.463 120.231 118.700 0.113 0.000 2.406 163 N HA 0.193 4.933 4.740 0.000 0.000 0.265 163 N C 0.887 176.408 175.510 0.018 0.000 1.203 163 N CA 0.775 53.866 53.050 0.068 0.000 0.945 163 N CB 0.393 38.911 38.487 0.052 0.000 1.165 163 N HN 0.357 nan 8.380 nan 0.000 0.485 164 G N 1.522 110.332 108.800 0.018 0.000 2.354 164 G HA2 -0.209 3.751 3.960 0.000 0.000 0.278 164 G HA3 -0.209 3.751 3.960 0.000 0.000 0.278 164 G C 0.719 175.577 174.900 -0.070 0.000 0.953 164 G CA 0.461 45.554 45.100 -0.012 0.000 1.346 164 G HN 0.549 nan 8.290 nan 0.000 0.467 165 V N -1.065 118.769 119.914 -0.134 0.000 3.556 165 V HA 0.479 4.599 4.120 0.000 0.000 0.287 165 V C 1.169 177.151 176.094 -0.186 0.000 1.422 165 V CA 0.159 62.351 62.300 -0.180 0.000 1.038 165 V CB 0.117 31.754 31.823 -0.309 0.000 0.850 165 V HN 0.506 nan 8.190 nan 0.000 0.437 166 I N 2.539 122.949 120.570 -0.267 0.000 2.312 166 I HA 0.367 4.537 4.170 0.000 0.000 0.291 166 I C 0.937 176.926 176.117 -0.213 0.000 1.031 166 I CA 0.230 61.319 61.300 -0.352 0.000 1.293 166 I CB 1.624 39.088 38.000 -0.894 0.000 1.403 166 I HN 0.250 nan 8.210 nan 0.000 0.484 167 S N 2.900 118.552 115.700 -0.081 0.000 2.559 167 S HA 0.266 4.736 4.470 0.000 0.000 0.226 167 S C 0.669 175.298 174.600 0.048 0.000 1.030 167 S CA -0.365 57.838 58.200 0.004 0.000 0.956 167 S CB 0.922 64.119 63.200 -0.005 0.000 0.900 167 S HN 0.666 nan 8.310 nan 0.000 0.510 168 G N 1.023 109.848 108.800 0.042 0.000 2.609 168 G HA2 0.647 4.607 3.960 0.000 0.000 0.308 168 G HA3 0.647 4.607 3.960 0.000 0.000 0.308 168 G C -1.737 173.255 174.900 0.154 0.000 1.369 168 G CA -0.609 44.538 45.100 0.077 0.000 0.958 168 G HN 0.198 nan 8.290 nan 0.000 0.499 169 F N 3.119 123.066 119.950 -0.005 0.000 2.959 169 F HA 0.415 4.943 4.527 0.002 0.000 0.379 169 F C -0.595 175.214 175.800 0.015 0.000 1.215 169 F CA -1.151 56.847 58.000 -0.004 0.000 1.190 169 F CB 1.595 40.597 39.000 0.003 0.000 1.574 169 F HN 0.399 nan 8.300 nan 0.000 0.575 170 N N 4.257 122.840 118.700 -0.195 0.000 2.546 170 N HA 0.163 4.903 4.740 0.000 0.000 0.238 170 N C -1.816 173.580 175.510 -0.189 0.000 0.984 170 N CA -0.152 52.834 53.050 -0.107 0.000 0.935 170 N CB 0.350 38.803 38.487 -0.057 0.000 1.122 170 N HN 0.534 nan 8.380 nan 0.000 0.510 171 Y N 3.607 123.751 120.300 -0.260 0.000 2.342 171 Y HA 0.499 5.050 4.550 0.002 0.000 0.338 171 Y C -0.946 174.926 175.900 -0.047 0.000 0.965 171 Y CA -0.604 57.395 58.100 -0.168 0.000 1.159 171 Y CB 0.616 39.073 38.460 -0.004 0.000 1.157 171 Y HN 0.399 nan 8.280 nan 0.000 0.486 172 N N 6.895 125.469 118.700 -0.210 0.000 2.336 172 N HA 0.222 4.962 4.740 0.000 0.000 0.290 172 N C -1.371 174.019 175.510 -0.200 0.000 1.058 172 N CA -0.767 52.200 53.050 -0.138 0.000 0.865 172 N CB 2.406 40.844 38.487 -0.081 0.000 1.581 172 N HN 0.744 nan 8.380 nan 0.000 0.480 173 M N 2.884 122.419 119.600 -0.109 0.000 2.184 173 M HA 0.079 4.559 4.480 0.000 0.000 0.351 173 M C 0.818 177.091 176.300 -0.046 0.000 1.395 173 M CA -0.218 55.042 55.300 -0.067 0.000 1.117 173 M CB 0.532 33.153 32.600 0.035 0.000 1.708 173 M HN 0.468 nan 8.290 nan 0.000 0.468 174 V N 4.033 123.902 119.914 -0.075 0.000 2.949 174 V HA 0.188 4.308 4.120 0.000 0.000 0.245 174 V C -0.020 176.151 176.094 0.127 0.000 1.086 174 V CA 0.412 62.722 62.300 0.018 0.000 1.097 174 V CB -1.155 30.697 31.823 0.048 0.000 0.762 174 V HN 0.887 nan 8.190 nan 0.000 0.470 175 Y N 0.181 120.523 120.300 0.070 0.000 2.638 175 Y HA 0.838 5.388 4.550 -0.001 0.000 0.335 175 Y C -0.934 175.026 175.900 0.099 0.000 1.155 175 Y CA -2.156 55.981 58.100 0.062 0.000 1.046 175 Y CB 1.189 39.661 38.460 0.020 0.000 1.303 175 Y HN 0.227 nan 8.280 nan 0.000 0.460 176 K N -0.136 120.418 120.400 0.256 0.000 2.439 176 K HA 0.652 4.972 4.320 0.000 0.000 0.260 176 K C -3.216 173.313 176.600 -0.119 0.000 1.032 176 K CA -2.240 53.996 56.287 -0.085 0.000 0.882 176 K CB 1.378 33.857 32.500 -0.034 0.000 1.420 176 K HN 0.323 nan 8.250 nan 0.000 0.455 177 P HA -0.143 nan 4.420 nan 0.000 0.252 177 P C -0.659 176.586 177.300 -0.093 0.000 1.147 177 P CA 0.908 63.877 63.100 -0.219 0.000 0.779 177 P CB 0.026 31.552 31.700 -0.289 0.000 0.733 178 E N 0.000 120.168 120.200 -0.053 0.000 2.725 178 E HA 0.000 4.350 4.350 0.000 0.000 0.291 178 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 178 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440