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 3mge_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVXXXXXXM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SCLSEGATPQ DATA SEQUENCE DLNCMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQXXXX XXXXXTETLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.242 177.300 -0.097 0.000 1.155 1 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 1 P CB 0.000 31.628 31.700 -0.120 0.000 0.726 2 I N 1.570 122.135 120.570 -0.009 0.000 2.304 2 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 2 I C 0.721 176.823 176.117 -0.026 0.000 1.018 2 I CA -0.634 60.671 61.300 0.009 0.000 1.260 2 I CB 0.768 38.794 38.000 0.044 0.000 1.390 2 I HN 0.341 nan 8.210 nan 0.000 0.475 11 V N -0.798 119.124 119.914 0.013 0.000 3.130 11 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 11 V C -0.650 175.472 176.094 0.047 0.000 1.158 11 V CA -0.619 61.699 62.300 0.030 0.000 1.029 11 V CB 2.493 34.325 31.823 0.014 0.000 1.057 11 V HN 0.944 nan 8.190 nan 0.000 0.436 12 H N 2.067 121.127 119.070 -0.018 0.000 2.487 12 H HA 0.563 5.121 4.556 0.002 0.000 0.333 12 H C -1.047 174.269 175.328 -0.020 0.000 1.114 12 H CA -0.213 55.823 56.048 -0.020 0.000 1.310 12 H CB 1.701 31.450 29.762 -0.021 0.000 1.462 12 H HN 0.838 nan 8.280 nan 0.000 0.516 13 Q N 2.346 121.700 119.800 -0.745 0.000 2.347 13 Q HA 0.462 4.802 4.340 -0.000 0.000 0.271 13 Q C -0.829 174.778 176.000 -0.655 0.000 1.064 13 Q CA -1.135 54.361 55.803 -0.511 0.000 0.800 13 Q CB 2.647 31.238 28.738 -0.245 0.000 1.304 13 Q HN 0.789 nan 8.270 nan 0.000 0.438 14 A N 2.518 125.153 122.820 -0.307 0.000 2.531 14 A HA 0.127 4.447 4.320 -0.000 0.000 0.236 14 A C 0.143 177.658 177.584 -0.114 0.000 1.062 14 A CA -0.152 51.812 52.037 -0.121 0.000 0.760 14 A CB 0.006 19.003 19.000 -0.005 0.000 0.995 14 A HN 0.853 nan 8.150 nan 0.000 0.501 15 I N 2.110 122.644 120.570 -0.060 0.000 2.880 15 I HA 0.054 4.224 4.170 -0.000 0.000 0.296 15 I C 1.019 177.115 176.117 -0.035 0.000 1.220 15 I CA 0.590 61.859 61.300 -0.052 0.000 1.435 15 I CB 0.595 38.580 38.000 -0.025 0.000 1.339 15 I HN 0.809 nan 8.210 nan 0.000 0.583 16 S N 6.740 122.418 115.700 -0.037 0.000 2.586 16 S HA 0.441 4.910 4.470 -0.000 0.000 0.274 16 S C -1.818 172.782 174.600 -0.001 0.000 1.281 16 S CA -1.124 57.063 58.200 -0.021 0.000 1.035 16 S CB 1.452 64.636 63.200 -0.027 0.000 0.962 16 S HN 0.519 nan 8.310 nan 0.000 0.512 17 P HA -0.059 nan 4.420 nan 0.000 0.218 17 P C 1.440 178.754 177.300 0.023 0.000 1.149 17 P CA 1.031 64.142 63.100 0.019 0.000 0.817 17 P CB 0.071 31.779 31.700 0.015 0.000 0.785 18 R N -0.879 119.629 120.500 0.014 0.000 2.083 18 R HA -0.083 4.256 4.340 -0.000 0.000 0.237 18 R C 2.209 178.525 176.300 0.028 0.000 1.137 18 R CA 1.952 58.062 56.100 0.016 0.000 0.951 18 R CB -1.607 28.696 30.300 0.006 0.000 0.851 18 R HN 0.207 nan 8.270 nan 0.000 0.434 19 T N 2.012 116.576 114.554 0.018 0.000 2.622 19 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 19 T C 2.013 176.759 174.700 0.077 0.000 1.047 19 T CA 1.274 63.389 62.100 0.024 0.000 1.159 19 T CB -0.320 68.535 68.868 -0.021 0.000 0.863 19 T HN 0.106 nan 8.240 nan 0.000 0.422 20 L N 1.088 122.355 121.223 0.073 0.000 1.990 20 L HA -0.213 4.126 4.340 -0.000 0.000 0.213 20 L C 2.620 179.582 176.870 0.154 0.000 1.072 20 L CA 1.636 56.554 54.840 0.129 0.000 0.755 20 L CB -0.608 41.507 42.059 0.092 0.000 0.889 20 L HN 0.276 nan 8.230 nan 0.000 0.432 21 N N -0.318 118.437 118.700 0.092 0.000 2.166 21 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 21 N C 1.722 177.272 175.510 0.067 0.000 1.019 21 N CA 1.356 54.446 53.050 0.066 0.000 0.856 21 N CB -0.050 38.460 38.487 0.039 0.000 0.993 21 N HN 0.323 nan 8.380 nan 0.000 0.426 22 A N 0.330 123.203 122.820 0.087 0.000 1.902 22 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 22 A C 2.160 179.823 177.584 0.132 0.000 1.181 22 A CA 1.329 53.418 52.037 0.087 0.000 0.623 22 A CB -1.364 17.688 19.000 0.086 0.000 0.818 22 A HN 0.712 nan 8.150 nan 0.000 0.443 23 W N 0.798 122.098 121.300 0.000 0.000 2.354 23 W HA -0.169 4.486 4.660 -0.008 0.000 0.315 23 W C 1.683 178.212 176.519 0.017 0.000 1.206 23 W CA 2.022 59.378 57.345 0.018 0.000 1.290 23 W CB -0.308 29.174 29.460 0.036 0.000 1.152 23 W HN 0.176 nan 8.180 nan 0.000 0.489 24 V N 2.042 121.893 119.914 -0.104 0.000 2.469 24 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 24 V C 2.494 178.449 176.094 -0.232 0.000 1.064 24 V CA 1.984 64.145 62.300 -0.233 0.000 1.066 24 V CB -0.869 30.937 31.823 -0.028 0.000 0.667 24 V HN 0.061 nan 8.190 nan 0.000 0.461 25 K N -0.180 120.136 120.400 -0.140 0.000 2.103 25 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 25 K C 2.123 178.623 176.600 -0.166 0.000 1.052 25 K CA 0.842 57.059 56.287 -0.117 0.000 0.945 25 K CB -0.746 31.721 32.500 -0.055 0.000 0.722 25 K HN 0.401 nan 8.250 nan 0.000 0.443 26 V N 1.294 121.086 119.914 -0.202 0.000 2.287 26 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 26 V C 2.441 178.311 176.094 -0.373 0.000 1.053 26 V CA 1.539 63.701 62.300 -0.231 0.000 1.027 26 V CB -0.483 31.239 31.823 -0.168 0.000 0.646 26 V HN -0.044 nan 8.190 nan 0.000 0.447 27 V N -0.310 119.235 119.914 -0.614 0.000 2.626 27 V HA -0.232 3.888 4.120 -0.000 0.000 0.252 27 V C 2.346 178.223 176.094 -0.362 0.000 1.067 27 V CA 1.793 63.687 62.300 -0.678 0.000 1.081 27 V CB -0.692 30.609 31.823 -0.869 0.000 0.686 27 V HN 0.625 nan 8.190 nan 0.000 0.468 28 E N 0.112 120.168 120.200 -0.240 0.000 2.047 28 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 28 E C 2.238 178.787 176.600 -0.085 0.000 0.987 28 E CA 1.510 57.843 56.400 -0.111 0.000 0.799 28 E CB -0.048 29.593 29.700 -0.099 0.000 0.752 28 E HN 0.708 nan 8.360 nan 0.000 0.449 29 E N 0.140 120.273 120.200 -0.112 0.000 2.122 29 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 29 E C 1.759 178.311 176.600 -0.081 0.000 0.977 29 E CA 0.541 56.894 56.400 -0.078 0.000 0.820 29 E CB 0.287 29.946 29.700 -0.068 0.000 0.770 29 E HN -0.078 nan 8.360 nan 0.000 0.462 30 K N -0.028 120.292 120.400 -0.133 0.000 2.361 30 K HA 0.262 4.582 4.320 -0.000 0.000 0.194 30 K C 0.981 177.480 176.600 -0.168 0.000 1.032 30 K CA 0.608 56.821 56.287 -0.124 0.000 1.048 30 K CB 0.685 33.110 32.500 -0.124 0.000 0.842 30 K HN 0.124 nan 8.250 nan 0.000 0.526 31 A N 1.273 123.931 122.820 -0.271 0.000 5.218 31 A HA -0.297 4.023 4.320 -0.000 0.000 0.318 31 A C 0.341 177.431 177.584 -0.823 0.000 1.887 31 A CA 1.671 53.416 52.037 -0.486 0.000 0.712 31 A CB -1.704 17.235 19.000 -0.101 0.000 1.343 31 A HN 0.241 nan 8.150 nan 0.000 0.377 32 F N 1.091 120.955 119.950 -0.145 0.000 2.881 32 F HA 0.519 5.047 4.527 0.003 0.000 0.343 32 F C 1.132 176.900 175.800 -0.053 0.000 1.233 32 F CA 0.406 58.323 58.000 -0.138 0.000 1.262 32 F CB 0.774 39.627 39.000 -0.244 0.000 0.980 32 F HN 0.477 nan 8.300 nan 0.000 0.506 33 S N 1.789 117.518 115.700 0.048 0.000 2.563 33 S HA 0.043 4.512 4.470 -0.000 0.000 0.284 33 S C -1.136 173.497 174.600 0.055 0.000 1.331 33 S CA -0.872 57.356 58.200 0.047 0.000 1.047 33 S CB 0.881 64.088 63.200 0.011 0.000 0.859 33 S HN 0.050 nan 8.310 nan 0.000 0.514 34 P HA -0.140 nan 4.420 nan 0.000 0.218 34 P C 1.267 178.603 177.300 0.059 0.000 1.148 34 P CA 0.970 64.101 63.100 0.053 0.000 0.822 34 P CB -0.083 31.640 31.700 0.039 0.000 0.784 35 E N -0.073 120.156 120.200 0.049 0.000 2.472 35 E HA -0.071 4.279 4.350 -0.000 0.000 0.200 35 E C 1.585 178.236 176.600 0.084 0.000 1.046 35 E CA 0.732 57.165 56.400 0.056 0.000 0.871 35 E CB -1.187 28.536 29.700 0.039 0.000 0.806 35 E HN 0.106 nan 8.360 nan 0.000 0.533 36 V N 1.395 121.362 119.914 0.088 0.000 2.515 36 V HA -0.210 3.909 4.120 -0.000 0.000 0.250 36 V C 2.332 178.589 176.094 0.271 0.000 1.058 36 V CA 1.061 63.450 62.300 0.148 0.000 1.064 36 V CB -0.410 31.438 31.823 0.043 0.000 0.675 36 V HN 0.229 nan 8.190 nan 0.000 0.461 37 I N 0.307 120.991 120.570 0.191 0.000 2.163 37 I HA -0.077 4.093 4.170 -0.000 0.000 0.240 37 I C 0.147 176.376 176.117 0.187 0.000 1.081 37 I CA 1.357 62.767 61.300 0.184 0.000 1.353 37 I CB -2.872 35.188 38.000 0.101 0.000 1.054 37 I HN 0.329 nan 8.210 nan 0.000 0.407 38 P HA -0.160 nan 4.420 nan 0.000 0.216 38 P C 2.057 179.423 177.300 0.111 0.000 1.150 38 P CA 1.324 64.483 63.100 0.098 0.000 0.837 38 P CB -0.101 31.640 31.700 0.068 0.000 0.786 39 M N -1.411 118.286 119.600 0.162 0.000 2.086 39 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 39 M C 1.938 178.342 176.300 0.174 0.000 1.067 39 M CA 1.755 57.164 55.300 0.182 0.000 1.116 39 M CB -1.406 31.343 32.600 0.247 0.000 1.348 39 M HN -0.184 nan 8.290 nan 0.000 0.407 40 F N -0.433 119.568 119.950 0.086 0.000 2.091 40 F HA -0.233 4.294 4.527 0.001 0.000 0.299 40 F C 2.590 178.257 175.800 -0.220 0.000 1.103 40 F CA 2.161 60.005 58.000 -0.260 0.000 1.228 40 F CB -0.928 37.877 39.000 -0.325 0.000 0.984 40 F HN 0.276 nan 8.300 nan 0.000 0.477 41 S N -1.241 114.455 115.700 -0.006 0.000 2.383 41 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 41 S C 2.358 176.864 174.600 -0.157 0.000 1.026 41 S CA 1.319 59.465 58.200 -0.091 0.000 0.981 41 S CB -1.105 62.112 63.200 0.028 0.000 0.818 41 S HN 0.648 nan 8.310 nan 0.000 0.472 42 C N 0.798 120.040 119.300 -0.097 0.000 2.467 42 C HA 0.290 4.750 4.460 -0.000 0.000 0.279 42 C C 2.239 177.151 174.990 -0.131 0.000 1.347 42 C CA 0.224 59.191 59.018 -0.085 0.000 1.748 42 C CB -1.485 26.237 27.740 -0.029 0.000 1.977 42 C HN 0.642 nan 8.230 nan 0.000 0.501 43 L N 1.153 122.262 121.223 -0.191 0.000 2.492 43 L HA 0.065 4.404 4.340 -0.000 0.000 0.223 43 L C 1.889 178.571 176.870 -0.313 0.000 1.132 43 L CA 1.221 55.935 54.840 -0.210 0.000 0.850 43 L CB -0.222 41.733 42.059 -0.174 0.000 0.966 43 L HN 0.514 nan 8.230 nan 0.000 0.454 44 S N -2.174 113.271 115.700 -0.425 0.000 2.651 44 S HA 0.191 4.660 4.470 -0.000 0.000 0.246 44 S C 0.239 174.668 174.600 -0.285 0.000 1.039 44 S CA -0.697 57.233 58.200 -0.450 0.000 1.013 44 S CB -0.081 62.644 63.200 -0.792 0.000 0.861 44 S HN 0.086 nan 8.310 nan 0.000 0.485 45 E N 1.746 121.825 120.200 -0.202 0.000 2.417 45 E HA 0.279 4.629 4.350 -0.000 0.000 0.261 45 E C 1.154 177.686 176.600 -0.114 0.000 1.000 45 E CA 0.821 57.138 56.400 -0.137 0.000 0.919 45 E CB 0.476 30.115 29.700 -0.102 0.000 0.955 45 E HN 0.679 nan 8.360 nan 0.000 0.455 46 G N 2.472 111.216 108.800 -0.093 0.000 2.168 46 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 46 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 46 G C 0.502 175.366 174.900 -0.061 0.000 0.997 46 G CA 0.275 45.336 45.100 -0.065 0.000 0.708 46 G HN 0.782 nan 8.290 nan 0.000 0.520 47 A N 0.250 123.014 122.820 -0.093 0.000 2.407 47 A HA 0.699 5.019 4.320 -0.000 0.000 0.248 47 A C 1.113 178.685 177.584 -0.021 0.000 1.082 47 A CA 1.033 53.024 52.037 -0.078 0.000 0.785 47 A CB 0.242 19.150 19.000 -0.153 0.000 1.020 47 A HN 1.744 nan 8.150 nan 0.000 0.489 48 T N 0.088 114.661 114.554 0.031 0.000 2.816 48 T HA 0.407 4.756 4.350 -0.000 0.000 0.282 48 T C -1.984 172.763 174.700 0.079 0.000 0.993 48 T CA -1.317 60.818 62.100 0.059 0.000 0.994 48 T CB 0.619 69.535 68.868 0.079 0.000 1.025 48 T HN 0.310 nan 8.240 nan 0.000 0.529 49 P HA -0.131 nan 4.420 nan 0.000 0.216 49 P C 1.769 179.173 177.300 0.174 0.000 1.150 49 P CA 1.125 64.348 63.100 0.205 0.000 0.837 49 P CB 0.032 31.753 31.700 0.035 0.000 0.786 50 Q N -0.323 119.534 119.800 0.095 0.000 2.096 50 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 50 Q C 1.636 177.687 176.000 0.085 0.000 0.982 50 Q CA 1.743 57.595 55.803 0.081 0.000 0.850 50 Q CB -0.474 28.291 28.738 0.044 0.000 0.901 50 Q HN 0.163 nan 8.270 nan 0.000 0.422 51 D N 0.265 120.708 120.400 0.072 0.000 2.104 51 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 51 D C 1.990 178.289 176.300 -0.001 0.000 0.994 51 D CA 1.117 55.134 54.000 0.029 0.000 0.830 51 D CB -0.167 40.630 40.800 -0.005 0.000 0.959 51 D HN 0.325 nan 8.370 nan 0.000 0.452 52 L N 0.859 122.091 121.223 0.015 0.000 2.083 52 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 52 L C 2.098 179.017 176.870 0.081 0.000 1.083 52 L CA 0.788 55.624 54.840 -0.006 0.000 0.752 52 L CB -0.357 41.676 42.059 -0.043 0.000 0.899 52 L HN -0.032 nan 8.230 nan 0.000 0.433 53 N N -0.591 118.203 118.700 0.158 0.000 2.188 53 N HA -0.137 4.602 4.740 -0.000 0.000 0.184 53 N C 1.901 177.490 175.510 0.130 0.000 1.018 53 N CA 1.350 54.503 53.050 0.172 0.000 0.858 53 N CB -0.543 38.057 38.487 0.188 0.000 0.989 53 N HN 0.346 nan 8.380 nan 0.000 0.426 54 C N 0.949 120.309 119.300 0.099 0.000 2.413 54 C HA -0.046 4.414 4.460 -0.000 0.000 0.276 54 C C 2.775 177.840 174.990 0.125 0.000 1.248 54 C CA 0.603 59.678 59.018 0.095 0.000 1.742 54 C CB -0.924 26.855 27.740 0.066 0.000 2.017 54 C HN 0.464 nan 8.230 nan 0.000 0.481 55 M N 0.096 119.744 119.600 0.080 0.000 2.086 55 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 55 M C 2.133 178.636 176.300 0.338 0.000 1.067 55 M CA 1.833 57.183 55.300 0.083 0.000 1.116 55 M CB -0.456 31.973 32.600 -0.284 0.000 1.348 55 M HN 0.358 nan 8.290 nan 0.000 0.407 56 L N -0.216 121.165 121.223 0.262 0.000 2.056 56 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 56 L C 2.022 179.047 176.870 0.259 0.000 1.078 56 L CA 0.870 55.890 54.840 0.299 0.000 0.749 56 L CB -0.845 41.320 42.059 0.176 0.000 0.901 56 L HN 0.330 nan 8.230 nan 0.000 0.433 57 N N -0.447 118.371 118.700 0.197 0.000 2.396 57 N HA -0.109 4.630 4.740 -0.000 0.000 0.180 57 N C 1.781 177.381 175.510 0.149 0.000 1.028 57 N CA 1.629 54.772 53.050 0.156 0.000 0.893 57 N CB -0.285 38.277 38.487 0.125 0.000 0.967 57 N HN 0.437 nan 8.380 nan 0.000 0.440 58 T N -2.567 112.095 114.554 0.180 0.000 3.100 58 T HA 0.139 4.489 4.350 -0.000 0.000 0.253 58 T C 0.817 175.598 174.700 0.134 0.000 1.118 58 T CA -0.151 62.038 62.100 0.149 0.000 1.058 58 T CB -0.215 68.748 68.868 0.158 0.000 0.953 58 T HN -0.234 nan 8.240 nan 0.000 0.515 59 V N 2.229 122.243 119.914 0.166 0.000 2.521 59 V HA 0.448 4.568 4.120 -0.000 0.000 0.286 59 V C 1.713 177.862 176.094 0.091 0.000 1.034 59 V CA 0.345 62.711 62.300 0.109 0.000 1.045 59 V CB 0.791 32.703 31.823 0.149 0.000 0.974 59 V HN 0.558 nan 8.190 nan 0.000 0.480 60 G N 3.598 112.427 108.800 0.048 0.000 2.510 60 G HA2 0.263 4.222 3.960 -0.000 0.000 0.212 60 G HA3 0.263 4.222 3.960 -0.000 0.000 0.212 60 G C 0.750 175.661 174.900 0.019 0.000 1.151 60 G CA 0.597 45.717 45.100 0.032 0.000 0.817 60 G HN 0.868 nan 8.290 nan 0.000 0.534 61 G N -1.768 107.026 108.800 -0.009 0.000 2.543 61 G HA2 0.407 4.366 3.960 -0.000 0.000 0.267 61 G HA3 0.407 4.366 3.960 -0.000 0.000 0.267 61 G C 0.221 175.140 174.900 0.031 0.000 1.406 61 G CA -0.268 44.773 45.100 -0.099 0.000 1.048 61 G HN 0.366 nan 8.290 nan 0.000 0.548 62 H N -0.913 118.230 119.070 0.122 0.000 2.741 62 H HA -0.120 4.435 4.556 -0.002 0.000 0.305 62 H C 1.588 177.026 175.328 0.183 0.000 1.169 62 H CA 0.935 57.118 56.048 0.226 0.000 1.144 62 H CB -0.949 29.048 29.762 0.393 0.000 1.397 62 H HN 0.449 nan 8.280 nan 0.000 0.409 63 Q N -0.389 119.518 119.800 0.179 0.000 2.291 63 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 63 Q C 2.441 178.514 176.000 0.121 0.000 0.970 63 Q CA 1.066 56.949 55.803 0.134 0.000 0.876 63 Q CB 0.002 28.790 28.738 0.084 0.000 0.935 63 Q HN 0.670 nan 8.270 nan 0.000 0.455 64 A N 1.350 124.253 122.820 0.138 0.000 1.865 64 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 64 A C 2.369 180.012 177.584 0.098 0.000 1.191 64 A CA 2.082 54.189 52.037 0.118 0.000 0.623 64 A CB -0.851 18.235 19.000 0.142 0.000 0.826 64 A HN 0.368 nan 8.150 nan 0.000 0.444 65 A N -0.969 121.925 122.820 0.124 0.000 1.917 65 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 65 A C 2.141 179.682 177.584 -0.072 0.000 1.182 65 A CA 2.280 54.252 52.037 -0.107 0.000 0.633 65 A CB -0.520 18.253 19.000 -0.379 0.000 0.819 65 A HN 0.450 nan 8.150 nan 0.000 0.448 66 M N -1.090 118.545 119.600 0.058 0.000 2.296 66 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 66 M C 2.136 178.461 176.300 0.042 0.000 1.064 66 M CA 1.686 57.029 55.300 0.070 0.000 1.109 66 M CB -1.234 31.444 32.600 0.131 0.000 1.396 66 M HN 0.617 nan 8.290 nan 0.000 0.430 67 Q N 0.534 120.358 119.800 0.040 0.000 2.123 67 Q HA 0.023 4.363 4.340 -0.000 0.000 0.199 67 Q C 1.988 177.991 176.000 0.004 0.000 0.966 67 Q CA 1.467 57.287 55.803 0.029 0.000 0.845 67 Q CB -0.165 28.593 28.738 0.034 0.000 0.907 67 Q HN 0.462 nan 8.270 nan 0.000 0.439 68 M N -0.576 119.013 119.600 -0.019 0.000 2.149 68 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 68 M C 1.839 178.105 176.300 -0.057 0.000 1.064 68 M CA 1.078 56.350 55.300 -0.046 0.000 1.102 68 M CB -0.314 32.235 32.600 -0.085 0.000 1.369 68 M HN 0.338 nan 8.290 nan 0.000 0.408 69 L N 0.733 121.917 121.223 -0.064 0.000 2.046 69 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 69 L C 2.159 179.030 176.870 0.002 0.000 1.077 69 L CA 1.936 56.744 54.840 -0.053 0.000 0.747 69 L CB -0.588 41.436 42.059 -0.059 0.000 0.896 69 L HN 0.146 nan 8.230 nan 0.000 0.432 70 K N -0.505 119.910 120.400 0.024 0.000 2.063 70 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 70 K C 2.016 178.631 176.600 0.025 0.000 1.048 70 K CA 1.855 58.171 56.287 0.049 0.000 0.928 70 K CB -0.222 32.308 32.500 0.050 0.000 0.713 70 K HN 0.479 nan 8.250 nan 0.000 0.442 71 E N 0.029 120.230 120.200 0.002 0.000 2.077 71 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 71 E C 2.002 178.583 176.600 -0.033 0.000 0.989 71 E CA 1.509 57.900 56.400 -0.015 0.000 0.800 71 E CB -0.000 29.688 29.700 -0.020 0.000 0.746 71 E HN 0.280 nan 8.360 nan 0.000 0.452 72 T N 1.151 115.684 114.554 -0.035 0.000 2.777 72 T HA -0.094 4.255 4.350 -0.000 0.000 0.266 72 T C 1.955 176.616 174.700 -0.066 0.000 1.040 72 T CA 0.752 62.820 62.100 -0.053 0.000 1.141 72 T CB -0.133 68.707 68.868 -0.047 0.000 0.868 72 T HN 0.106 nan 8.240 nan 0.000 0.444 73 I N 1.667 122.241 120.570 0.005 0.000 2.208 73 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 73 I C 2.377 178.446 176.117 -0.079 0.000 1.097 73 I CA 0.962 62.303 61.300 0.068 0.000 1.363 73 I CB -0.346 37.805 38.000 0.253 0.000 1.051 73 I HN 0.177 nan 8.210 nan 0.000 0.413 74 N N 0.759 119.429 118.700 -0.050 0.000 2.166 74 N HA -0.171 4.568 4.740 -0.000 0.000 0.186 74 N C 1.696 177.122 175.510 -0.139 0.000 1.019 74 N CA 1.199 54.204 53.050 -0.075 0.000 0.856 74 N CB -0.228 38.240 38.487 -0.031 0.000 0.993 74 N HN 0.471 nan 8.380 nan 0.000 0.426 75 E N 0.676 120.787 120.200 -0.148 0.000 2.077 75 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 75 E C 1.534 177.970 176.600 -0.273 0.000 0.989 75 E CA 0.795 57.097 56.400 -0.163 0.000 0.800 75 E CB 0.057 29.682 29.700 -0.125 0.000 0.746 75 E HN 0.322 nan 8.360 nan 0.000 0.452 76 E N 0.498 120.417 120.200 -0.468 0.000 2.107 76 E HA -0.110 4.239 4.350 -0.000 0.000 0.191 76 E C 2.055 178.050 176.600 -1.009 0.000 0.982 76 E CA 0.907 56.790 56.400 -0.861 0.000 0.809 76 E CB -0.216 28.577 29.700 -1.512 0.000 0.756 76 E HN 0.236 nan 8.360 nan 0.000 0.459 77 A N 1.568 123.858 122.820 -0.884 0.000 1.933 77 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 77 A C 2.401 179.928 177.584 -0.095 0.000 1.175 77 A CA 1.889 53.663 52.037 -0.438 0.000 0.628 77 A CB -0.473 18.431 19.000 -0.161 0.000 0.814 77 A HN 0.255 nan 8.150 nan 0.000 0.444 78 A N -0.430 122.318 122.820 -0.121 0.000 1.969 78 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 78 A C 1.939 179.507 177.584 -0.026 0.000 1.169 78 A CA 1.952 53.962 52.037 -0.045 0.000 0.635 78 A CB -0.352 18.613 19.000 -0.058 0.000 0.810 78 A HN 0.543 nan 8.150 nan 0.000 0.445 79 E N -0.706 119.457 120.200 -0.061 0.000 2.152 79 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 79 E C 1.764 178.413 176.600 0.082 0.000 0.983 79 E CA 1.014 57.402 56.400 -0.020 0.000 0.818 79 E CB -0.388 29.280 29.700 -0.052 0.000 0.758 79 E HN 0.715 nan 8.360 nan 0.000 0.467 80 W N 1.277 122.555 121.300 -0.035 0.000 2.358 80 W HA -0.177 4.484 4.660 0.001 0.000 0.303 80 W C 0.673 177.268 176.519 0.127 0.000 1.208 80 W CA 1.805 59.231 57.345 0.136 0.000 1.274 80 W CB -0.175 29.421 29.460 0.226 0.000 1.138 80 W HN 0.096 nan 8.180 nan 0.000 0.515 81 D N -0.122 120.380 120.400 0.171 0.000 2.178 81 D HA -0.174 4.466 4.640 -0.000 0.000 0.202 81 D C 2.188 178.450 176.300 -0.064 0.000 0.974 81 D CA 1.258 55.287 54.000 0.048 0.000 0.841 81 D CB -0.439 40.408 40.800 0.079 0.000 0.953 81 D HN 0.236 nan 8.370 nan 0.000 0.478 82 R N 0.236 120.699 120.500 -0.062 0.000 2.075 82 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 82 R C 2.202 178.396 176.300 -0.177 0.000 1.126 82 R CA 0.770 56.812 56.100 -0.097 0.000 0.963 82 R CB -0.129 30.128 30.300 -0.072 0.000 0.858 82 R HN 0.174 nan 8.270 nan 0.000 0.435 83 L N -0.983 120.096 121.223 -0.240 0.000 2.270 83 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 83 L C 0.290 176.686 176.870 -0.791 0.000 1.104 83 L CA 0.775 55.338 54.840 -0.462 0.000 0.804 83 L CB 0.093 41.880 42.059 -0.454 0.000 0.937 83 L HN 0.244 nan 8.230 nan 0.000 0.450 84 H N -1.423 117.347 119.070 -0.500 0.000 2.380 84 H HA 0.268 4.824 4.556 0.000 0.000 0.231 84 H C -2.434 172.675 175.328 -0.364 0.000 1.415 84 H CA -1.863 53.862 56.048 -0.538 0.000 1.433 84 H CB 0.041 29.215 29.762 -0.981 0.000 1.544 84 H HN -0.058 nan 8.280 nan 0.000 0.503 85 P HA -0.000 nan 4.420 nan 0.000 0.268 85 P C -0.145 177.060 177.300 -0.158 0.000 1.205 85 P CA -0.399 62.610 63.100 -0.152 0.000 0.771 85 P CB 1.016 32.611 31.700 -0.176 0.000 0.858 86 V N 0.654 120.511 119.914 -0.095 0.000 2.472 86 V HA 0.355 4.474 4.120 -0.000 0.000 0.290 86 V C 0.181 176.226 176.094 -0.082 0.000 1.037 86 V CA -0.722 61.542 62.300 -0.060 0.000 0.908 86 V CB 0.610 32.457 31.823 0.040 0.000 0.985 86 V HN 0.443 nan 8.190 nan 0.000 0.454 87 H N 3.354 122.439 119.070 0.024 0.000 3.046 87 H HA 0.351 4.907 4.556 -0.001 0.000 0.303 87 H C 0.730 176.074 175.328 0.026 0.000 1.002 87 H CA 0.920 56.980 56.048 0.020 0.000 1.460 87 H CB 1.192 30.966 29.762 0.019 0.000 1.493 87 H HN 1.075 nan 8.280 nan 0.000 0.559 88 A N 2.964 125.857 122.820 0.122 0.000 2.371 88 A HA 0.557 4.877 4.320 -0.000 0.000 0.257 88 A C 0.853 178.486 177.584 0.082 0.000 1.089 88 A CA 0.443 52.530 52.037 0.082 0.000 0.794 88 A CB 0.409 19.441 19.000 0.053 0.000 1.029 88 A HN 0.973 nan 8.150 nan 0.000 0.488 89 G N 1.307 110.144 108.800 0.061 0.000 2.459 89 G HA2 0.234 4.194 3.960 -0.000 0.000 0.685 89 G HA3 0.234 4.194 3.960 -0.000 0.000 0.685 89 G C -2.776 172.150 174.900 0.044 0.000 1.303 89 G CA -0.511 44.617 45.100 0.047 0.000 0.907 89 G HN 0.990 nan 8.290 nan 0.000 0.632 90 P HA 0.225 nan 4.420 nan 0.000 0.260 90 P C 0.442 177.759 177.300 0.028 0.000 1.185 90 P CA -0.065 63.051 63.100 0.027 0.000 0.763 90 P CB 0.599 32.309 31.700 0.018 0.000 0.776 91 I N 2.195 122.785 120.570 0.033 0.000 2.720 91 I HA 0.169 4.338 4.170 -0.000 0.000 0.287 91 I C 0.478 176.608 176.117 0.021 0.000 1.090 91 I CA -0.687 60.634 61.300 0.035 0.000 1.384 91 I CB 1.375 39.403 38.000 0.046 0.000 1.420 91 I HN 0.446 nan 8.210 nan 0.000 0.575 92 A N 8.448 131.279 122.820 0.018 0.000 2.561 92 A HA 0.210 4.529 4.320 -0.000 0.000 0.251 92 A C -2.260 175.330 177.584 0.009 0.000 1.062 92 A CA -0.823 51.221 52.037 0.011 0.000 0.761 92 A CB -0.923 18.084 19.000 0.011 0.000 0.986 92 A HN 0.497 nan 8.150 nan 0.000 0.510 93 P HA 0.124 nan 4.420 nan 0.000 0.257 93 P C 1.124 178.424 177.300 0.000 0.000 1.162 93 P CA 2.124 65.225 63.100 0.002 0.000 0.762 93 P CB 0.293 31.993 31.700 0.001 0.000 0.753 94 G N 1.553 110.350 108.800 -0.005 0.000 2.179 94 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 94 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 94 G C 0.033 174.929 174.900 -0.006 0.000 0.977 94 G CA -0.303 44.792 45.100 -0.008 0.000 0.641 94 G HN 0.515 nan 8.290 nan 0.000 0.533 95 Q N -0.261 119.538 119.800 -0.001 0.000 2.226 95 Q HA 0.590 4.929 4.340 -0.000 0.000 0.256 95 Q C 0.607 176.604 176.000 -0.005 0.000 0.962 95 Q CA -0.954 54.852 55.803 0.006 0.000 0.887 95 Q CB 1.274 30.023 28.738 0.019 0.000 1.282 95 Q HN 0.514 nan 8.270 nan 0.000 0.449 96 M N 3.060 122.651 119.600 -0.014 0.000 2.246 96 M HA 0.084 4.564 4.480 -0.000 0.000 0.350 96 M C 0.196 176.547 176.300 0.085 0.000 1.406 96 M CA 0.094 55.381 55.300 -0.021 0.000 1.089 96 M CB 0.371 32.915 32.600 -0.094 0.000 1.782 96 M HN 0.506 nan 8.290 nan 0.000 0.457 97 R N 3.800 124.397 120.500 0.161 0.000 2.546 97 R HA 0.389 4.729 4.340 -0.000 0.000 0.266 97 R C -0.962 175.561 176.300 0.372 0.000 1.086 97 R CA -0.787 55.453 56.100 0.233 0.000 1.160 97 R CB 0.492 30.915 30.300 0.205 0.000 1.138 97 R HN 0.623 nan 8.270 nan 0.000 0.567 98 E N 1.418 121.753 120.200 0.226 0.000 2.289 98 E HA 0.194 4.544 4.350 -0.000 0.000 0.278 98 E C -2.171 174.459 176.600 0.050 0.000 1.032 98 E CA -1.899 54.573 56.400 0.120 0.000 0.854 98 E CB 0.824 30.582 29.700 0.096 0.000 1.046 98 E HN 0.436 nan 8.360 nan 0.000 0.409 99 P HA 0.080 nan 4.420 nan 0.000 0.281 99 P C -0.782 176.522 177.300 0.006 0.000 1.252 99 P CA -0.293 62.535 63.100 -0.454 0.000 0.778 99 P CB 0.659 31.630 31.700 -1.214 0.000 0.895 100 R N 1.052 121.588 120.500 0.060 0.000 2.606 100 R HA 0.596 4.936 4.340 -0.000 0.000 0.249 100 R C 1.509 177.883 176.300 0.122 0.000 1.127 100 R CA -0.629 55.607 56.100 0.226 0.000 1.133 100 R CB -0.628 29.766 30.300 0.158 0.000 1.243 100 R HN 0.354 nan 8.270 nan 0.000 0.558 101 G N 0.114 109.077 108.800 0.272 0.000 2.446 101 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.217 101 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.217 101 G C 1.469 176.404 174.900 0.059 0.000 1.168 101 G CA 1.068 46.273 45.100 0.175 0.000 0.771 101 G HN 0.722 nan 8.290 nan 0.000 0.551 102 S N 0.526 116.250 115.700 0.041 0.000 2.447 102 S HA -0.079 4.390 4.470 -0.000 0.000 0.233 102 S C 1.695 176.266 174.600 -0.048 0.000 1.006 102 S CA 1.581 59.780 58.200 -0.001 0.000 0.957 102 S CB -0.149 63.065 63.200 0.023 0.000 0.773 102 S HN 0.345 nan 8.310 nan 0.000 0.507 103 D N 1.798 122.169 120.400 -0.049 0.000 2.123 103 D HA 0.099 4.739 4.640 -0.000 0.000 0.200 103 D C 1.924 178.117 176.300 -0.178 0.000 0.976 103 D CA 0.956 54.938 54.000 -0.030 0.000 0.831 103 D CB -0.280 40.523 40.800 0.005 0.000 0.974 103 D HN 0.440 nan 8.370 nan 0.000 0.469 104 I N 1.389 121.730 120.570 -0.380 0.000 2.286 104 I HA -0.200 3.969 4.170 -0.000 0.000 0.248 104 I C 2.272 177.950 176.117 -0.732 0.000 1.115 104 I CA 0.872 61.817 61.300 -0.592 0.000 1.392 104 I CB -0.118 37.337 38.000 -0.909 0.000 1.065 104 I HN -0.104 nan 8.210 nan 0.000 0.418 105 A N 0.300 122.721 122.820 -0.665 0.000 2.235 105 A HA 0.221 4.540 4.320 -0.000 0.000 0.208 105 A C 1.891 179.072 177.584 -0.672 0.000 1.172 105 A CA 0.817 52.196 52.037 -1.096 0.000 0.786 105 A CB -0.811 17.959 19.000 -0.385 0.000 0.804 105 A HN 0.589 nan 8.150 nan 0.000 0.479 106 G N -1.108 107.486 108.800 -0.344 0.000 2.153 106 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.252 106 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.252 106 G C 0.960 175.834 174.900 -0.043 0.000 0.994 106 G CA 1.538 46.565 45.100 -0.122 0.000 0.698 106 G HN 1.290 nan 8.290 nan 0.000 0.521 107 T N -3.697 110.829 114.554 -0.047 0.000 3.044 107 T HA 0.208 4.558 4.350 -0.000 0.000 0.255 107 T C 1.962 176.671 174.700 0.014 0.000 1.073 107 T CA 1.992 64.091 62.100 -0.001 0.000 1.125 107 T CB 0.038 68.909 68.868 0.006 0.000 0.908 107 T HN 1.084 nan 8.240 nan 0.000 0.480 108 T N 0.145 114.711 114.554 0.020 0.000 3.200 108 T HA 0.417 4.767 4.350 -0.000 0.000 0.284 108 T C 0.396 175.136 174.700 0.066 0.000 1.009 108 T CA -0.143 61.981 62.100 0.040 0.000 0.907 108 T CB -0.089 68.807 68.868 0.047 0.000 1.120 108 T HN 0.494 nan 8.240 nan 0.000 0.534 109 S N 1.181 116.923 115.700 0.069 0.000 2.566 109 S HA 0.719 5.189 4.470 -0.000 0.000 0.298 109 S C 0.005 174.610 174.600 0.009 0.000 1.083 109 S CA -0.607 57.647 58.200 0.090 0.000 0.978 109 S CB 1.676 65.027 63.200 0.252 0.000 1.073 109 S HN 0.481 nan 8.310 nan 0.000 0.491 110 T N -0.101 114.418 114.554 -0.059 0.000 2.902 110 T HA 0.431 4.781 4.350 -0.000 0.000 0.280 110 T C 1.070 175.701 174.700 -0.115 0.000 0.992 110 T CA -0.748 61.302 62.100 -0.083 0.000 1.015 110 T CB 0.793 69.597 68.868 -0.106 0.000 1.044 110 T HN 0.609 nan 8.240 nan 0.000 0.520 111 L N 0.899 122.054 121.223 -0.113 0.000 2.046 111 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 111 L C 2.574 179.319 176.870 -0.209 0.000 1.077 111 L CA 1.866 56.614 54.840 -0.153 0.000 0.747 111 L CB -1.177 40.776 42.059 -0.178 0.000 0.896 111 L HN 0.725 nan 8.230 nan 0.000 0.432 112 Q N 0.213 119.892 119.800 -0.202 0.000 2.061 112 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 112 Q C 2.180 178.002 176.000 -0.297 0.000 0.984 112 Q CA 2.282 57.956 55.803 -0.215 0.000 0.846 112 Q CB -0.392 28.242 28.738 -0.173 0.000 0.902 112 Q HN 0.639 nan 8.270 nan 0.000 0.421 113 E N 0.133 120.096 120.200 -0.395 0.000 2.077 113 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 113 E C 2.128 178.231 176.600 -0.828 0.000 0.989 113 E CA 1.137 57.079 56.400 -0.763 0.000 0.800 113 E CB -0.101 29.049 29.700 -0.916 0.000 0.746 113 E HN 0.446 nan 8.360 nan 0.000 0.452 114 Q N 0.512 120.095 119.800 -0.361 0.000 2.061 114 Q HA -0.169 4.170 4.340 -0.000 0.000 0.204 114 Q C 2.329 178.318 176.000 -0.018 0.000 0.984 114 Q CA 1.314 57.114 55.803 -0.005 0.000 0.846 114 Q CB -0.202 28.562 28.738 0.042 0.000 0.902 114 Q HN 0.345 nan 8.270 nan 0.000 0.421 115 I N 0.508 121.012 120.570 -0.110 0.000 2.208 115 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 115 I C 2.368 178.455 176.117 -0.051 0.000 1.097 115 I CA 1.243 62.502 61.300 -0.068 0.000 1.363 115 I CB -0.851 37.080 38.000 -0.115 0.000 1.051 115 I HN 0.325 nan 8.210 nan 0.000 0.413 116 G N 0.588 109.295 108.800 -0.155 0.000 2.446 116 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 116 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 116 G C 1.326 176.221 174.900 -0.008 0.000 1.168 116 G CA 0.406 45.423 45.100 -0.138 0.000 0.771 116 G HN 0.280 nan 8.290 nan 0.000 0.551 117 W N 0.684 121.975 121.300 -0.015 0.000 2.333 117 W HA 0.030 4.689 4.660 -0.001 0.000 0.316 117 W C 2.840 179.372 176.519 0.023 0.000 1.215 117 W CA 0.917 58.251 57.345 -0.018 0.000 1.278 117 W CB -1.107 28.321 29.460 -0.054 0.000 1.154 117 W HN 0.218 nan 8.180 nan 0.000 0.486 118 M N -0.242 119.502 119.600 0.240 0.000 2.213 118 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 118 M C 1.499 177.868 176.300 0.114 0.000 1.062 118 M CA 2.133 57.517 55.300 0.141 0.000 1.105 118 M CB -0.687 31.970 32.600 0.095 0.000 1.385 118 M HN -0.062 nan 8.290 nan 0.000 0.417 119 T N -3.458 111.163 114.554 0.112 0.000 3.214 119 T HA 0.133 4.483 4.350 -0.000 0.000 0.264 119 T C 0.188 174.952 174.700 0.106 0.000 1.012 119 T CA -0.499 61.650 62.100 0.082 0.000 0.901 119 T CB -0.362 68.536 68.868 0.050 0.000 1.070 119 T HN 0.297 nan 8.240 nan 0.000 0.561 120 H N 1.697 120.801 119.070 0.058 0.000 2.509 120 H HA 0.494 5.049 4.556 -0.001 0.000 0.359 120 H C -0.815 174.543 175.328 0.050 0.000 1.253 120 H CA -0.386 55.697 56.048 0.058 0.000 1.373 120 H CB 1.437 31.258 29.762 0.098 0.000 1.555 120 H HN 0.279 nan 8.280 nan 0.000 0.586 121 N N 2.745 121.082 118.700 -0.606 0.000 2.531 121 N HA 0.278 5.018 4.740 -0.000 0.000 0.268 121 N C -2.706 172.689 175.510 -0.192 0.000 1.023 121 N CA -1.241 51.641 53.050 -0.280 0.000 0.896 121 N CB 1.243 39.596 38.487 -0.223 0.000 1.233 121 N HN 0.350 nan 8.380 nan 0.000 0.512 122 P HA 0.390 nan 4.420 nan 0.000 0.276 122 P C -2.726 174.690 177.300 0.193 0.000 1.252 122 P CA -1.239 61.912 63.100 0.084 0.000 0.802 122 P CB 0.168 31.919 31.700 0.086 0.000 1.035 123 P HA 0.211 nan 4.420 nan 0.000 0.275 123 P C -0.510 176.869 177.300 0.133 0.000 1.228 123 P CA 0.198 63.392 63.100 0.156 0.000 0.786 123 P CB 0.341 32.095 31.700 0.090 0.000 0.927 124 I N 4.444 125.095 120.570 0.134 0.000 2.307 124 I HA 0.206 4.375 4.170 -0.000 0.000 0.287 124 I C -1.954 174.160 176.117 -0.005 0.000 1.054 124 I CA -2.242 59.075 61.300 0.029 0.000 1.218 124 I CB 1.334 39.293 38.000 -0.068 0.000 1.398 124 I HN 0.111 nan 8.210 nan 0.000 0.475 125 P HA 0.008 nan 4.420 nan 0.000 0.230 125 P C 1.286 178.499 177.300 -0.145 0.000 1.791 125 P CA -0.123 62.945 63.100 -0.054 0.000 1.020 125 P CB -0.084 31.588 31.700 -0.047 0.000 1.977 126 V N -0.318 119.502 119.914 -0.156 0.000 2.490 126 V HA -0.115 4.004 4.120 -0.000 0.000 0.250 126 V C 2.139 178.101 176.094 -0.220 0.000 1.061 126 V CA 2.217 64.346 62.300 -0.284 0.000 1.064 126 V CB -1.857 29.824 31.823 -0.236 0.000 0.670 126 V HN 0.308 nan 8.190 nan 0.000 0.461 127 G N -0.288 108.452 108.800 -0.099 0.000 2.408 127 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.217 127 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.217 127 G C 1.513 176.348 174.900 -0.109 0.000 1.150 127 G CA 0.742 45.806 45.100 -0.059 0.000 0.776 127 G HN 0.516 nan 8.290 nan 0.000 0.542 128 E N 0.429 120.552 120.200 -0.129 0.000 2.107 128 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 128 E C 2.597 179.076 176.600 -0.202 0.000 0.982 128 E CA 0.244 56.566 56.400 -0.130 0.000 0.809 128 E CB -0.137 29.509 29.700 -0.089 0.000 0.756 128 E HN 0.508 nan 8.360 nan 0.000 0.459 129 I N 0.324 120.705 120.570 -0.316 0.000 2.252 129 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 129 I C 2.427 178.036 176.117 -0.847 0.000 1.102 129 I CA 0.977 61.955 61.300 -0.537 0.000 1.385 129 I CB -0.292 37.276 38.000 -0.720 0.000 1.064 129 I HN 0.052 nan 8.210 nan 0.000 0.414 130 Y N 2.004 121.780 120.300 -0.874 0.000 2.181 130 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 130 Y C 2.529 178.220 175.900 -0.349 0.000 1.146 130 Y CA 1.438 59.076 58.100 -0.770 0.000 1.164 130 Y CB -0.465 37.721 38.460 -0.457 0.000 0.982 130 Y HN 0.028 nan 8.280 nan 0.000 0.515 131 K N 0.286 120.551 120.400 -0.224 0.000 2.103 131 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 131 K C 2.455 179.013 176.600 -0.071 0.000 1.048 131 K CA 1.514 57.717 56.287 -0.141 0.000 0.930 131 K CB -0.203 32.248 32.500 -0.083 0.000 0.716 131 K HN 0.288 nan 8.250 nan 0.000 0.444 132 R N -0.313 120.134 120.500 -0.088 0.000 2.081 132 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 132 R C 1.884 178.287 176.300 0.172 0.000 1.131 132 R CA 1.664 57.780 56.100 0.027 0.000 0.960 132 R CB -0.198 30.123 30.300 0.036 0.000 0.856 132 R HN 0.265 nan 8.270 nan 0.000 0.436 133 W N 0.812 122.111 121.300 -0.002 0.000 2.358 133 W HA -0.075 4.585 4.660 0.000 0.000 0.303 133 W C 1.991 178.472 176.519 -0.063 0.000 1.208 133 W CA 0.368 57.716 57.345 0.005 0.000 1.274 133 W CB -0.856 28.657 29.460 0.088 0.000 1.138 133 W HN 0.125 nan 8.180 nan 0.000 0.515 134 I N -0.176 120.431 120.570 0.062 0.000 2.179 134 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 134 I C 2.311 178.338 176.117 -0.151 0.000 1.088 134 I CA 1.340 62.554 61.300 -0.142 0.000 1.357 134 I CB -0.627 37.157 38.000 -0.360 0.000 1.051 134 I HN -0.182 nan 8.210 nan 0.000 0.409 135 I N 0.303 120.822 120.570 -0.084 0.000 2.315 135 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 135 I C 2.555 178.652 176.117 -0.033 0.000 1.117 135 I CA 1.282 62.545 61.300 -0.062 0.000 1.404 135 I CB -0.215 37.791 38.000 0.010 0.000 1.071 135 I HN 0.261 nan 8.210 nan 0.000 0.419 136 L N 0.687 121.917 121.223 0.013 0.000 2.042 136 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 136 L C 2.452 179.303 176.870 -0.032 0.000 1.076 136 L CA 1.953 56.801 54.840 0.013 0.000 0.749 136 L CB -0.617 41.476 42.059 0.057 0.000 0.893 136 L HN 0.270 nan 8.230 nan 0.000 0.432 137 G N -0.656 108.117 108.800 -0.046 0.000 2.402 137 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.216 137 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.216 137 G C 1.535 176.345 174.900 -0.150 0.000 1.162 137 G CA 0.651 45.697 45.100 -0.090 0.000 0.777 137 G HN 0.341 nan 8.290 nan 0.000 0.539 138 L N 0.556 121.683 121.223 -0.159 0.000 2.083 138 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 138 L C 2.696 179.479 176.870 -0.145 0.000 1.083 138 L CA 0.711 55.445 54.840 -0.177 0.000 0.752 138 L CB -0.393 41.576 42.059 -0.151 0.000 0.899 138 L HN 0.117 nan 8.230 nan 0.000 0.433 139 N N 0.522 119.167 118.700 -0.093 0.000 2.104 139 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 139 N C 1.749 177.204 175.510 -0.091 0.000 1.024 139 N CA 1.284 54.294 53.050 -0.066 0.000 0.853 139 N CB -0.158 38.309 38.487 -0.034 0.000 1.008 139 N HN 0.351 nan 8.380 nan 0.000 0.424 140 K N 0.517 120.852 120.400 -0.109 0.000 2.097 140 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 140 K C 2.083 178.574 176.600 -0.183 0.000 1.049 140 K CA 0.812 57.029 56.287 -0.116 0.000 0.933 140 K CB -0.089 32.349 32.500 -0.104 0.000 0.717 140 K HN 0.168 nan 8.250 nan 0.000 0.442 141 I N 0.414 120.797 120.570 -0.311 0.000 2.202 141 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 141 I C 2.170 177.984 176.117 -0.504 0.000 1.091 141 I CA 0.899 61.845 61.300 -0.589 0.000 1.368 141 I CB -0.218 37.214 38.000 -0.946 0.000 1.058 141 I HN -0.072 nan 8.210 nan 0.000 0.410 142 V N 0.771 120.516 119.914 -0.282 0.000 2.287 142 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 142 V C 2.632 178.706 176.094 -0.034 0.000 1.053 142 V CA 1.872 64.117 62.300 -0.093 0.000 1.027 142 V CB -0.752 31.061 31.823 -0.017 0.000 0.646 142 V HN 0.370 nan 8.190 nan 0.000 0.447 143 R N -0.806 119.665 120.500 -0.049 0.000 2.081 143 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 143 R C 2.348 178.663 176.300 0.025 0.000 1.131 143 R CA 2.104 58.196 56.100 -0.013 0.000 0.960 143 R CB -0.371 29.913 30.300 -0.026 0.000 0.856 143 R HN 0.556 nan 8.270 nan 0.000 0.436 144 M N -0.563 119.054 119.600 0.029 0.000 2.175 144 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 144 M C 0.836 177.324 176.300 0.312 0.000 1.063 144 M CA 1.675 57.060 55.300 0.142 0.000 1.119 144 M CB 0.070 32.764 32.600 0.156 0.000 1.377 144 M HN 0.036 nan 8.290 nan 0.000 0.415 145 Y N 0.130 120.408 120.300 -0.036 0.000 2.490 145 Y HA 0.264 4.814 4.550 -0.001 0.000 0.281 145 Y C 1.283 177.191 175.900 0.013 0.000 1.174 145 Y CA -0.507 57.594 58.100 0.002 0.000 1.295 145 Y CB -0.910 37.573 38.460 0.038 0.000 1.062 145 Y HN 0.154 nan 8.280 nan 0.000 0.522 146 S N 2.358 118.146 115.700 0.147 0.000 2.515 146 S HA 0.046 4.516 4.470 -0.000 0.000 0.285 146 S C -1.348 173.276 174.600 0.041 0.000 1.265 146 S CA -1.074 57.169 58.200 0.071 0.000 1.079 146 S CB 0.698 63.917 63.200 0.033 0.000 0.877 146 S HN 0.104 nan 8.310 nan 0.000 0.493 147 P HA 0.147 nan 4.420 nan 0.000 0.231 147 P C -0.225 177.074 177.300 -0.001 0.000 1.168 147 P CA 0.571 63.676 63.100 0.009 0.000 0.779 147 P CB 0.216 31.921 31.700 0.009 0.000 0.844 148 T N -1.391 113.160 114.554 -0.006 0.000 2.933 148 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 148 T C -0.747 173.936 174.700 -0.029 0.000 1.092 148 T CA -0.547 61.545 62.100 -0.014 0.000 1.008 148 T CB 1.874 70.736 68.868 -0.010 0.000 1.102 148 T HN -0.218 nan 8.240 nan 0.000 0.469 149 S N 1.272 116.955 115.700 -0.028 0.000 2.564 149 S HA 0.182 4.652 4.470 -0.000 0.000 0.278 149 S C 1.483 176.043 174.600 -0.066 0.000 1.333 149 S CA -0.599 57.576 58.200 -0.041 0.000 1.048 149 S CB 0.048 63.233 63.200 -0.025 0.000 0.900 149 S HN 0.624 nan 8.310 nan 0.000 0.505 150 I N 5.115 125.617 120.570 -0.113 0.000 2.423 150 I HA -0.124 4.046 4.170 -0.000 0.000 0.254 150 I C 1.685 177.752 176.117 -0.083 0.000 1.151 150 I CA 1.490 62.674 61.300 -0.192 0.000 1.421 150 I CB -0.269 37.548 38.000 -0.304 0.000 1.079 150 I HN 0.803 nan 8.210 nan 0.000 0.431 151 L N -0.286 120.917 121.223 -0.032 0.000 2.275 151 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 151 L C 1.251 178.141 176.870 0.033 0.000 1.119 151 L CA 0.830 55.680 54.840 0.016 0.000 0.790 151 L CB -0.576 41.489 42.059 0.010 0.000 0.919 151 L HN 0.194 nan 8.230 nan 0.000 0.443 152 D N -0.448 119.963 120.400 0.018 0.000 2.349 152 D HA 0.130 4.770 4.640 -0.000 0.000 0.214 152 D C 0.559 176.891 176.300 0.053 0.000 1.063 152 D CA 0.218 54.236 54.000 0.029 0.000 0.847 152 D CB 0.587 41.395 40.800 0.013 0.000 0.933 152 D HN 0.059 nan 8.370 nan 0.000 0.513 153 I N 2.359 122.975 120.570 0.077 0.000 2.278 153 I HA 0.169 4.339 4.170 -0.000 0.000 0.296 153 I C 0.385 176.672 176.117 0.283 0.000 1.121 153 I CA 0.057 61.450 61.300 0.156 0.000 1.267 153 I CB -0.390 37.683 38.000 0.121 0.000 1.447 153 I HN -0.337 nan 8.210 nan 0.000 0.509 154 R N 4.092 124.697 120.500 0.175 0.000 2.686 154 R HA 0.363 4.703 4.340 -0.000 0.000 0.286 154 R C -0.224 176.004 176.300 -0.120 0.000 0.969 154 R CA -0.884 55.243 56.100 0.045 0.000 0.898 154 R CB 2.424 32.728 30.300 0.007 0.000 1.183 154 R HN 0.480 nan 8.270 nan 0.000 0.456 155 Q N 1.313 120.784 119.800 -0.548 0.000 2.289 155 Q HA 0.145 4.484 4.340 -0.000 0.000 0.273 155 Q C -0.010 175.869 176.000 -0.202 0.000 1.029 155 Q CA -0.100 55.372 55.803 -0.552 0.000 0.896 155 Q CB 0.937 29.138 28.738 -0.896 0.000 1.182 155 Q HN 0.825 nan 8.270 nan 0.000 0.385 156 G N 4.369 113.118 108.800 -0.085 0.000 2.594 156 G HA2 0.135 4.095 3.960 -0.000 0.000 0.243 156 G HA3 0.135 4.095 3.960 -0.000 0.000 0.243 156 G C -1.836 173.043 174.900 -0.035 0.000 1.229 156 G CA -1.122 43.954 45.100 -0.039 0.000 0.843 156 G HN 0.632 nan 8.290 nan 0.000 0.578 157 P HA -0.048 nan 4.420 nan 0.000 0.218 157 P C 1.012 178.311 177.300 -0.002 0.000 1.148 157 P CA 1.455 64.546 63.100 -0.015 0.000 0.822 157 P CB 0.227 31.921 31.700 -0.010 0.000 0.784 158 K N -1.021 119.383 120.400 0.006 0.000 2.506 158 K HA 0.154 4.474 4.320 -0.000 0.000 0.204 158 K C 0.212 176.829 176.600 0.028 0.000 1.045 158 K CA -0.186 56.111 56.287 0.016 0.000 1.074 158 K CB 0.766 33.274 32.500 0.014 0.000 0.842 158 K HN 0.184 nan 8.250 nan 0.000 0.514 159 E N 3.091 123.310 120.200 0.030 0.000 2.223 159 E HA 0.139 4.489 4.350 -0.000 0.000 0.282 159 E C -2.462 174.190 176.600 0.086 0.000 1.046 159 E CA -2.302 54.130 56.400 0.052 0.000 0.857 159 E CB 0.717 30.446 29.700 0.049 0.000 1.055 159 E HN -0.126 nan 8.360 nan 0.000 0.409 160 P HA -0.070 nan 4.420 nan 0.000 0.266 160 P C -0.101 177.321 177.300 0.202 0.000 1.195 160 P CA 0.065 63.244 63.100 0.132 0.000 0.768 160 P CB 0.333 32.093 31.700 0.101 0.000 0.838 161 F N 3.674 123.680 119.950 0.093 0.000 2.120 161 F HA -0.209 4.318 4.527 0.000 0.000 0.300 161 F C 2.376 178.272 175.800 0.160 0.000 1.095 161 F CA 1.653 59.746 58.000 0.156 0.000 1.249 161 F CB -0.210 38.858 39.000 0.113 0.000 0.995 161 F HN 0.261 nan 8.300 nan 0.000 0.480 162 R N 0.194 120.776 120.500 0.136 0.000 2.105 162 R HA -0.182 4.157 4.340 -0.000 0.000 0.239 162 R C 1.833 178.117 176.300 -0.027 0.000 1.135 162 R CA 2.041 58.153 56.100 0.020 0.000 0.967 162 R CB -0.504 29.839 30.300 0.072 0.000 0.861 162 R HN 0.264 nan 8.270 nan 0.000 0.442 163 D N -0.630 119.788 120.400 0.029 0.000 2.144 163 D HA -0.179 4.460 4.640 -0.000 0.000 0.200 163 D C 1.563 177.886 176.300 0.038 0.000 0.978 163 D CA 0.986 55.008 54.000 0.036 0.000 0.833 163 D CB -0.414 40.422 40.800 0.061 0.000 0.961 163 D HN 0.306 nan 8.370 nan 0.000 0.470 164 Y N 1.869 122.111 120.300 -0.097 0.000 2.145 164 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 164 Y C 2.067 177.873 175.900 -0.156 0.000 1.145 164 Y CA 1.052 59.078 58.100 -0.123 0.000 1.148 164 Y CB -0.562 37.801 38.460 -0.163 0.000 0.981 164 Y HN -0.200 nan 8.280 nan 0.000 0.507 165 V N 0.953 120.480 119.914 -0.643 0.000 2.343 165 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 165 V C 2.155 178.160 176.094 -0.149 0.000 1.051 165 V CA 2.118 64.058 62.300 -0.601 0.000 1.036 165 V CB -0.764 30.766 31.823 -0.489 0.000 0.654 165 V HN 0.361 nan 8.190 nan 0.000 0.451 166 D N 0.149 120.501 120.400 -0.080 0.000 2.116 166 D HA -0.170 4.469 4.640 -0.000 0.000 0.193 166 D C 2.439 178.747 176.300 0.014 0.000 0.998 166 D CA 1.431 55.436 54.000 0.008 0.000 0.836 166 D CB -0.246 40.558 40.800 0.006 0.000 0.951 166 D HN 0.414 nan 8.370 nan 0.000 0.449 167 R N -0.590 119.901 120.500 -0.015 0.000 2.092 167 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 167 R C 2.363 178.644 176.300 -0.031 0.000 1.119 167 R CA 0.591 56.692 56.100 0.002 0.000 0.970 167 R CB -0.484 29.843 30.300 0.046 0.000 0.864 167 R HN 0.209 nan 8.270 nan 0.000 0.440 168 F N 0.367 120.144 119.950 -0.289 0.000 2.102 168 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 168 F C 1.683 177.261 175.800 -0.370 0.000 1.105 168 F CA 1.514 59.271 58.000 -0.405 0.000 1.239 168 F CB -0.159 38.391 39.000 -0.751 0.000 0.991 168 F HN -0.082 nan 8.300 nan 0.000 0.474 169 Y N 0.092 120.432 120.300 0.067 0.000 2.395 169 Y HA -0.076 4.474 4.550 -0.001 0.000 0.293 169 Y C 2.288 178.157 175.900 -0.050 0.000 1.123 169 Y CA 1.323 59.431 58.100 0.014 0.000 1.227 169 Y CB -0.649 37.842 38.460 0.051 0.000 1.012 169 Y HN 0.005 nan 8.280 nan 0.000 0.552 170 K N 0.157 120.601 120.400 0.072 0.000 2.026 170 K HA -0.127 4.192 4.320 -0.000 0.000 0.208 170 K C 1.899 178.484 176.600 -0.025 0.000 1.048 170 K CA 2.178 58.481 56.287 0.027 0.000 0.929 170 K CB -0.646 31.865 32.500 0.019 0.000 0.713 170 K HN 0.142 nan 8.250 nan 0.000 0.439 171 T N 1.307 115.807 114.554 -0.091 0.000 2.708 171 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 171 T C 1.568 176.172 174.700 -0.160 0.000 1.037 171 T CA 1.328 63.348 62.100 -0.133 0.000 1.146 171 T CB -0.318 68.432 68.868 -0.197 0.000 0.865 171 T HN 0.080 nan 8.240 nan 0.000 0.435 172 L N 1.228 122.304 121.223 -0.245 0.000 2.079 172 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 172 L C 2.535 179.369 176.870 -0.060 0.000 1.081 172 L CA 1.634 56.353 54.840 -0.202 0.000 0.752 172 L CB -0.588 41.333 42.059 -0.230 0.000 0.896 172 L HN 0.118 nan 8.230 nan 0.000 0.433 173 R N -1.173 119.320 120.500 -0.011 0.000 2.092 173 R HA -0.137 4.202 4.340 -0.000 0.000 0.231 173 R C 2.077 178.380 176.300 0.005 0.000 1.119 173 R CA 1.264 57.376 56.100 0.020 0.000 0.970 173 R CB -0.151 30.172 30.300 0.039 0.000 0.864 173 R HN 0.446 nan 8.270 nan 0.000 0.440 174 A N 1.158 123.973 122.820 -0.007 0.000 1.840 174 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 174 A C 1.769 179.347 177.584 -0.010 0.000 1.198 174 A CA 1.081 53.118 52.037 0.000 0.000 0.608 174 A CB -0.368 18.635 19.000 0.006 0.000 0.839 174 A HN 0.329 nan 8.150 nan 0.000 0.443 175 E N 1.108 121.289 120.200 -0.031 0.000 2.396 175 E HA -0.183 4.166 4.350 -0.000 0.000 0.200 175 E C 0.630 177.214 176.600 -0.027 0.000 1.023 175 E CA 0.810 57.189 56.400 -0.035 0.000 0.857 175 E CB -0.718 28.944 29.700 -0.062 0.000 0.775 175 E HN 0.881 nan 8.360 nan 0.000 0.525 187 E N 1.832 122.094 120.200 0.103 0.000 2.171 187 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 187 E C 1.827 178.438 176.600 0.019 0.000 0.997 187 E CA 2.339 58.764 56.400 0.041 0.000 0.810 187 E CB -1.111 28.633 29.700 0.073 0.000 0.738 187 E HN 0.507 nan 8.360 nan 0.000 0.467 188 T N 0.509 115.093 114.554 0.049 0.000 2.643 188 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 188 T C 1.587 176.318 174.700 0.051 0.000 1.045 188 T CA 1.288 63.416 62.100 0.047 0.000 1.155 188 T CB -0.421 68.479 68.868 0.053 0.000 0.863 188 T HN 0.141 nan 8.240 nan 0.000 0.420 189 L N 1.075 122.351 121.223 0.088 0.000 2.079 189 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 189 L C 2.183 179.090 176.870 0.061 0.000 1.081 189 L CA 1.354 56.275 54.840 0.136 0.000 0.752 189 L CB -0.761 41.453 42.059 0.258 0.000 0.896 189 L HN 0.190 nan 8.230 nan 0.000 0.433 190 L N -1.312 119.799 121.223 -0.187 0.000 2.013 190 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 190 L C 2.359 179.209 176.870 -0.032 0.000 1.073 190 L CA 1.996 56.529 54.840 -0.511 0.000 0.753 190 L CB -0.670 41.000 42.059 -0.648 0.000 0.890 190 L HN 0.129 nan 8.230 nan 0.000 0.432 191 V N -0.961 118.968 119.914 0.024 0.000 2.379 191 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 191 V C 2.525 178.657 176.094 0.063 0.000 1.044 191 V CA 1.614 63.959 62.300 0.075 0.000 1.036 191 V CB -0.615 31.235 31.823 0.045 0.000 0.664 191 V HN 0.538 nan 8.190 nan 0.000 0.453 192 Q N 1.140 120.973 119.800 0.054 0.000 2.096 192 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 192 Q C 1.776 177.806 176.000 0.051 0.000 0.982 192 Q CA 2.103 57.936 55.803 0.050 0.000 0.850 192 Q CB -0.386 28.387 28.738 0.058 0.000 0.901 192 Q HN 0.623 nan 8.270 nan 0.000 0.422 193 N N -0.225 118.531 118.700 0.092 0.000 2.461 193 N HA 0.162 4.902 4.740 -0.000 0.000 0.188 193 N C -0.603 174.838 175.510 -0.116 0.000 1.134 193 N CA 0.692 53.789 53.050 0.078 0.000 0.878 193 N CB -0.113 38.525 38.487 0.252 0.000 0.972 193 N HN 0.334 nan 8.380 nan 0.000 0.456 194 A N 1.150 123.921 122.820 -0.082 0.000 2.366 194 A HA 0.282 4.602 4.320 -0.000 0.000 0.249 194 A C 0.703 178.195 177.584 -0.153 0.000 1.084 194 A CA -0.599 51.319 52.037 -0.198 0.000 0.794 194 A CB 0.098 19.164 19.000 0.110 0.000 1.034 194 A HN 0.425 nan 8.150 nan 0.000 0.491 195 N N 0.738 119.347 118.700 -0.152 0.000 2.354 195 N HA 0.242 4.982 4.740 -0.000 0.000 0.246 195 N C -2.420 173.060 175.510 -0.049 0.000 1.285 195 N CA -1.309 51.688 53.050 -0.088 0.000 0.925 195 N CB -0.319 38.124 38.487 -0.072 0.000 1.174 195 N HN 0.165 nan 8.380 nan 0.000 0.478 196 P HA -0.043 nan 4.420 nan 0.000 0.217 196 P C 0.205 177.487 177.300 -0.031 0.000 1.150 196 P CA 1.226 64.309 63.100 -0.029 0.000 0.832 196 P CB 0.143 31.829 31.700 -0.023 0.000 0.787 197 D N -1.472 118.910 120.400 -0.030 0.000 2.117 197 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 197 D C 1.869 178.137 176.300 -0.053 0.000 0.982 197 D CA 0.947 54.927 54.000 -0.034 0.000 0.828 197 D CB -0.985 39.800 40.800 -0.025 0.000 0.967 197 D HN 0.129 nan 8.370 nan 0.000 0.464 198 C N 0.437 119.702 119.300 -0.059 0.000 2.475 198 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 198 C C 2.429 177.354 174.990 -0.110 0.000 1.322 198 C CA -0.027 58.920 59.018 -0.117 0.000 1.734 198 C CB -0.490 27.180 27.740 -0.118 0.000 2.005 198 C HN 0.336 nan 8.230 nan 0.000 0.495 199 K N 0.852 121.218 120.400 -0.057 0.000 2.063 199 K HA -0.174 4.145 4.320 -0.000 0.000 0.208 199 K C 1.847 178.421 176.600 -0.044 0.000 1.048 199 K CA 1.874 58.139 56.287 -0.038 0.000 0.928 199 K CB -0.247 32.241 32.500 -0.020 0.000 0.713 199 K HN 0.451 nan 8.250 nan 0.000 0.442 200 T N 1.705 116.233 114.554 -0.044 0.000 2.684 200 T HA -0.148 4.201 4.350 -0.000 0.000 0.267 200 T C 1.857 176.528 174.700 -0.050 0.000 1.036 200 T CA 1.687 63.764 62.100 -0.039 0.000 1.148 200 T CB -0.188 68.660 68.868 -0.034 0.000 0.863 200 T HN 0.206 nan 8.240 nan 0.000 0.436 201 I N 0.679 121.207 120.570 -0.071 0.000 2.179 201 I HA -0.142 4.027 4.170 -0.000 0.000 0.242 201 I C 2.342 178.406 176.117 -0.088 0.000 1.088 201 I CA 1.220 62.469 61.300 -0.084 0.000 1.357 201 I CB -0.481 37.450 38.000 -0.115 0.000 1.051 201 I HN 0.196 nan 8.210 nan 0.000 0.409 202 L N 0.552 121.710 121.223 -0.108 0.000 1.994 202 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 202 L C 2.594 179.437 176.870 -0.045 0.000 1.071 202 L CA 1.644 56.430 54.840 -0.089 0.000 0.745 202 L CB -0.681 41.325 42.059 -0.087 0.000 0.892 202 L HN 0.177 nan 8.230 nan 0.000 0.431 203 K N 0.284 120.664 120.400 -0.034 0.000 2.103 203 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 203 K C 2.098 178.686 176.600 -0.020 0.000 1.048 203 K CA 1.481 57.757 56.287 -0.019 0.000 0.930 203 K CB -0.344 32.147 32.500 -0.015 0.000 0.716 203 K HN 0.306 nan 8.250 nan 0.000 0.444 204 A N 1.035 123.838 122.820 -0.027 0.000 2.172 204 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 204 A C 1.950 179.520 177.584 -0.023 0.000 1.154 204 A CA 0.874 52.896 52.037 -0.024 0.000 0.701 204 A CB -0.459 18.525 19.000 -0.028 0.000 0.789 204 A HN 0.173 nan 8.150 nan 0.000 0.465 205 L N -1.280 119.927 121.223 -0.027 0.000 2.201 205 L HA 0.121 4.461 4.340 -0.000 0.000 0.212 205 L C 1.491 178.354 176.870 -0.012 0.000 1.105 205 L CA 0.667 55.493 54.840 -0.023 0.000 0.775 205 L CB -0.703 41.339 42.059 -0.028 0.000 0.913 205 L HN 0.645 nan 8.230 nan 0.000 0.440 206 G N -0.533 108.262 108.800 -0.009 0.000 2.757 206 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.638 206 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.638 206 G C -2.634 172.267 174.900 0.002 0.000 1.344 206 G CA -0.919 44.179 45.100 -0.003 0.000 0.855 206 G HN 0.059 nan 8.290 nan 0.000 0.537 207 P HA 0.485 nan 4.420 nan 0.000 0.274 207 P C 1.025 178.332 177.300 0.012 0.000 1.237 207 P CA 1.497 64.604 63.100 0.011 0.000 0.793 207 P CB 0.767 32.474 31.700 0.011 0.000 0.977 208 G N -0.115 108.695 108.800 0.017 0.000 2.148 208 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.254 208 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.254 208 G C 0.437 175.348 174.900 0.018 0.000 0.981 208 G CA 0.006 45.117 45.100 0.018 0.000 0.670 208 G HN 0.861 nan 8.290 nan 0.000 0.528 209 A N 0.750 123.580 122.820 0.018 0.000 2.511 209 A HA 0.619 4.939 4.320 -0.000 0.000 0.242 209 A C 1.188 178.788 177.584 0.027 0.000 1.069 209 A CA 1.182 53.229 52.037 0.017 0.000 0.763 209 A CB 0.090 19.097 19.000 0.012 0.000 1.001 209 A HN 1.838 nan 8.150 nan 0.000 0.498 210 T N 0.770 115.339 114.554 0.024 0.000 2.813 210 T HA 0.250 4.600 4.350 -0.000 0.000 0.297 210 T C 1.171 175.897 174.700 0.043 0.000 1.036 210 T CA -0.101 62.016 62.100 0.028 0.000 1.044 210 T CB 0.402 69.281 68.868 0.017 0.000 0.993 210 T HN 0.631 nan 8.240 nan 0.000 0.535 211 L N 0.629 121.879 121.223 0.045 0.000 2.042 211 L HA -0.020 4.319 4.340 -0.000 0.000 0.210 211 L C 2.701 179.617 176.870 0.077 0.000 1.076 211 L CA 2.104 56.988 54.840 0.073 0.000 0.749 211 L CB -1.266 40.809 42.059 0.028 0.000 0.893 211 L HN 1.000 nan 8.230 nan 0.000 0.432 212 E N -0.546 119.679 120.200 0.042 0.000 2.070 212 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 212 E C 1.977 178.601 176.600 0.041 0.000 1.004 212 E CA 1.865 58.288 56.400 0.039 0.000 0.805 212 E CB -0.098 29.614 29.700 0.020 0.000 0.744 212 E HN 0.673 nan 8.360 nan 0.000 0.451 213 E N -0.258 119.960 120.200 0.031 0.000 2.106 213 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 213 E C 2.193 178.797 176.600 0.006 0.000 0.984 213 E CA 1.266 57.675 56.400 0.015 0.000 0.806 213 E CB -0.046 29.659 29.700 0.008 0.000 0.750 213 E HN 0.380 nan 8.360 nan 0.000 0.458 214 M N -0.076 119.541 119.600 0.028 0.000 2.086 214 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 214 M C 2.365 178.649 176.300 -0.028 0.000 1.067 214 M CA 1.484 56.779 55.300 -0.008 0.000 1.116 214 M CB -0.247 32.408 32.600 0.092 0.000 1.348 214 M HN 0.146 nan 8.290 nan 0.000 0.407 215 M N -0.669 119.022 119.600 0.153 0.000 2.132 215 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 215 M C 2.101 178.457 176.300 0.094 0.000 1.065 215 M CA 1.562 57.005 55.300 0.238 0.000 1.122 215 M CB -0.815 31.933 32.600 0.246 0.000 1.365 215 M HN 0.275 nan 8.290 nan 0.000 0.411 216 T N 1.000 115.581 114.554 0.046 0.000 2.746 216 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 216 T C 1.944 176.633 174.700 -0.019 0.000 1.039 216 T CA 1.518 63.629 62.100 0.017 0.000 1.142 216 T CB -0.352 68.523 68.868 0.012 0.000 0.866 216 T HN 0.498 nan 8.240 nan 0.000 0.444 217 A N 0.457 123.244 122.820 -0.056 0.000 1.933 217 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 217 A C 2.218 179.723 177.584 -0.130 0.000 1.175 217 A CA 1.243 53.225 52.037 -0.092 0.000 0.628 217 A CB -0.877 18.055 19.000 -0.114 0.000 0.814 217 A HN 0.634 nan 8.150 nan 0.000 0.444 218 C N -0.201 118.979 119.300 -0.201 0.000 2.688 218 C HA 0.327 4.787 4.460 -0.000 0.000 0.297 218 C C 1.046 176.010 174.990 -0.043 0.000 1.308 218 C CA -0.698 58.186 59.018 -0.223 0.000 1.726 218 C CB -1.997 25.371 27.740 -0.621 0.000 1.982 218 C HN 0.664 nan 8.230 nan 0.000 0.604 219 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 219 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 219 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 219 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481